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 3gha_1_A DATA FIRST_RESID 37 DATA SEQUENCE NDAVSGQPSI KGQPVLGKDD APVTVVEFGD YKCPSCKVFN SDIFPKIQKD DATA SEQUENCE FIDKGDVKFS FVNVMFHGKG SRLAALASEE VWKEDPDSFW DFHEKLFEKQ DATA SEQUENCE PDTEQEWVTP GLLGDLAKST TKIKPETLKE NLDKETFASQ VEKDSDLNQK DATA SEQUENCE MNIQATPTIY VNDKVIKNFA DYDEIKETIE KELKGK 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.503 175.510 -0.011 0.000 1.280 37 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 37 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 38 D N 0.760 121.154 120.400 -0.011 0.000 2.350 38 D HA 0.641 5.279 4.640 -0.003 0.000 0.238 38 D C -0.491 175.801 176.300 -0.014 0.000 0.989 38 D CA -0.221 53.772 54.000 -0.012 0.000 0.921 38 D CB 1.875 42.665 40.800 -0.016 0.000 1.297 38 D HN 0.539 nan 8.370 nan 0.000 0.490 39 A N 0.454 123.261 122.820 -0.021 0.000 2.561 39 A HA 0.274 4.592 4.320 -0.003 0.000 0.234 39 A C 0.579 178.169 177.584 0.010 0.000 1.055 39 A CA -0.227 51.802 52.037 -0.014 0.000 0.756 39 A CB -0.043 18.932 19.000 -0.042 0.000 0.986 39 A HN 0.422 nan 8.150 nan 0.000 0.505 40 V N 2.195 122.142 119.914 0.054 0.000 2.649 40 V HA 0.602 4.720 4.120 -0.003 0.000 0.292 40 V C 0.495 176.674 176.094 0.142 0.000 1.055 40 V CA 0.075 62.413 62.300 0.063 0.000 1.023 40 V CB 1.099 32.943 31.823 0.035 0.000 0.992 40 V HN 1.439 nan 8.190 nan 0.000 0.480 41 S N 4.181 119.935 115.700 0.090 0.000 2.489 41 S HA 0.847 5.315 4.470 -0.003 0.000 0.277 41 S C 0.123 174.797 174.600 0.124 0.000 1.230 41 S CA 0.306 58.577 58.200 0.117 0.000 1.053 41 S CB 0.186 63.413 63.200 0.044 0.000 0.955 41 S HN 2.487 nan 8.310 nan 0.000 0.488 42 G N 1.797 110.707 108.800 0.184 0.000 2.340 42 G HA2 0.333 4.291 3.960 -0.003 0.000 0.300 42 G HA3 0.333 4.291 3.960 -0.003 0.000 0.300 42 G C -1.710 173.250 174.900 0.099 0.000 1.488 42 G CA -0.971 44.191 45.100 0.103 0.000 0.878 42 G HN 0.837 nan 8.290 nan 0.000 0.618 43 Q N 1.201 121.021 119.800 0.033 0.000 2.337 43 Q HA 0.564 4.902 4.340 -0.003 0.000 0.255 43 Q C -1.899 174.049 176.000 -0.086 0.000 0.997 43 Q CA -1.467 54.333 55.803 -0.005 0.000 0.925 43 Q CB 0.944 29.684 28.738 0.004 0.000 1.212 43 Q HN 0.426 nan 8.270 nan 0.000 0.436 44 P HA 0.072 nan 4.420 nan 0.000 0.275 44 P C -0.825 176.406 177.300 -0.114 0.000 1.227 44 P CA -0.333 62.664 63.100 -0.172 0.000 0.781 44 P CB 1.294 32.867 31.700 -0.211 0.000 0.906 45 S N 1.743 117.393 115.700 -0.083 0.000 2.531 45 S HA 0.175 4.643 4.470 -0.003 0.000 0.279 45 S C 1.151 175.687 174.600 -0.106 0.000 1.305 45 S CA -0.718 57.437 58.200 -0.074 0.000 1.058 45 S CB -0.600 62.570 63.200 -0.050 0.000 0.899 45 S HN 0.434 nan 8.310 nan 0.000 0.493 46 I N 1.896 122.403 120.570 -0.105 0.000 3.904 46 I HA 0.423 4.591 4.170 -0.003 0.000 0.333 46 I C 0.550 176.608 176.117 -0.098 0.000 1.361 46 I CA -0.677 60.539 61.300 -0.140 0.000 1.116 46 I CB -0.193 37.718 38.000 -0.149 0.000 1.028 46 I HN 0.434 nan 8.210 nan 0.000 0.398 47 K N 2.339 122.704 120.400 -0.059 0.000 2.472 47 K HA 0.229 4.547 4.320 -0.003 0.000 0.280 47 K C 1.327 177.915 176.600 -0.020 0.000 1.028 47 K CA 1.265 57.539 56.287 -0.021 0.000 1.045 47 K CB 0.185 32.680 32.500 -0.009 0.000 0.902 47 K HN 0.539 nan 8.250 nan 0.000 0.478 48 G N 2.405 111.222 108.800 0.029 0.000 2.184 48 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.264 48 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.264 48 G C -0.213 174.678 174.900 -0.016 0.000 0.975 48 G CA 0.133 45.275 45.100 0.070 0.000 0.642 48 G HN 0.581 nan 8.290 nan 0.000 0.536 49 Q N 0.311 120.004 119.800 -0.179 0.000 2.214 49 Q HA 0.470 4.808 4.340 -0.003 0.000 0.251 49 Q C -2.496 172.918 176.000 -0.977 0.000 0.936 49 Q CA -2.132 53.390 55.803 -0.469 0.000 0.894 49 Q CB 1.180 29.689 28.738 -0.382 0.000 1.252 49 Q HN 0.175 nan 8.270 nan 0.000 0.448 50 P HA 0.038 nan 4.420 nan 0.000 0.265 50 P C -0.748 176.081 177.300 -0.785 0.000 1.193 50 P CA 0.125 61.821 63.100 -2.340 0.000 0.765 50 P CB 0.542 30.855 31.700 -2.312 0.000 0.823 51 V N 5.108 124.786 119.914 -0.394 0.000 2.760 51 V HA 0.549 4.667 4.120 -0.003 0.000 0.309 51 V C -1.366 174.974 176.094 0.410 0.000 1.077 51 V CA -0.934 61.467 62.300 0.168 0.000 0.910 51 V CB 2.071 33.950 31.823 0.093 0.000 1.008 51 V HN 0.298 nan 8.190 nan 0.000 0.424 52 L N 6.658 127.971 121.223 0.150 0.000 2.356 52 L HA 1.076 5.414 4.340 -0.003 0.000 0.277 52 L C 0.009 176.895 176.870 0.027 0.000 0.996 52 L CA 1.224 56.017 54.840 -0.078 0.000 0.822 52 L CB 1.393 43.008 42.059 -0.741 0.000 1.256 52 L HN 1.220 nan 8.230 nan 0.000 0.413 53 G N 2.744 111.581 108.800 0.062 0.000 2.353 53 G HA2 0.039 3.997 3.960 -0.003 0.000 0.615 53 G HA3 0.039 3.997 3.960 -0.003 0.000 0.615 53 G C -1.577 173.372 174.900 0.082 0.000 1.280 53 G CA -1.137 44.001 45.100 0.064 0.000 1.000 53 G HN 0.553 nan 8.290 nan 0.000 0.516 54 K N 0.784 121.226 120.400 0.070 0.000 2.326 54 K HA 0.283 4.601 4.320 -0.003 0.000 0.275 54 K C 1.118 177.759 176.600 0.069 0.000 1.018 54 K CA -0.439 55.888 56.287 0.067 0.000 0.962 54 K CB 0.742 33.275 32.500 0.055 0.000 0.953 54 K HN 0.529 nan 8.250 nan 0.000 0.475 55 D N 1.403 121.844 120.400 0.068 0.000 2.149 55 D HA -0.186 4.453 4.640 -0.003 0.000 0.198 55 D C 0.717 177.048 176.300 0.051 0.000 0.990 55 D CA 1.449 55.488 54.000 0.064 0.000 0.839 55 D CB 0.127 40.963 40.800 0.060 0.000 0.948 55 D HN 0.614 nan 8.370 nan 0.000 0.460 56 D N 0.435 120.863 120.400 0.046 0.000 2.328 56 D HA 0.130 4.768 4.640 -0.003 0.000 0.221 56 D C 0.386 176.709 176.300 0.040 0.000 1.072 56 D CA -0.188 53.835 54.000 0.039 0.000 0.850 56 D CB -0.451 40.369 40.800 0.035 0.000 0.922 56 D HN -0.012 nan 8.370 nan 0.000 0.516 57 A N 2.331 125.179 122.820 0.046 0.000 2.546 57 A HA 0.215 4.533 4.320 -0.003 0.000 0.243 57 A C -0.994 176.613 177.584 0.039 0.000 1.063 57 A CA -0.730 51.336 52.037 0.049 0.000 0.757 57 A CB 0.414 19.449 19.000 0.060 0.000 0.991 57 A HN 0.080 nan 8.150 nan 0.000 0.503 58 P HA 0.027 nan 4.420 nan 0.000 0.225 58 P C 0.016 177.325 177.300 0.016 0.000 1.156 58 P CA 0.735 63.849 63.100 0.024 0.000 0.787 58 P CB 0.070 31.784 31.700 0.023 0.000 0.802 59 V N 0.253 120.176 119.914 0.014 0.000 2.495 59 V HA 0.299 4.417 4.120 -0.003 0.000 0.298 59 V C 0.016 176.123 176.094 0.022 0.000 1.031 59 V CA -0.297 62.003 62.300 0.001 0.000 0.871 59 V CB 1.913 33.710 31.823 -0.043 0.000 0.988 59 V HN -0.125 nan 8.190 nan 0.000 0.432 60 T N 4.362 118.930 114.554 0.024 0.000 2.758 60 T HA 0.540 4.888 4.350 -0.003 0.000 0.285 60 T C -0.340 174.385 174.700 0.042 0.000 0.981 60 T CA -0.307 61.810 62.100 0.027 0.000 0.965 60 T CB 1.420 70.290 68.868 0.002 0.000 0.927 60 T HN 0.346 nan 8.240 nan 0.000 0.448 61 V N 4.585 124.540 119.914 0.069 0.000 2.370 61 V HA 0.471 4.589 4.120 -0.003 0.000 0.283 61 V C -0.162 175.870 176.094 -0.105 0.000 1.023 61 V CA -0.675 61.691 62.300 0.108 0.000 0.857 61 V CB 1.644 33.656 31.823 0.316 0.000 0.985 61 V HN 0.684 nan 8.190 nan 0.000 0.443 62 V N 4.431 124.288 119.914 -0.095 0.000 2.495 62 V HA 0.453 4.572 4.120 -0.003 0.000 0.298 62 V C -0.072 175.885 176.094 -0.230 0.000 1.031 62 V CA -0.663 61.443 62.300 -0.324 0.000 0.871 62 V CB 1.832 33.466 31.823 -0.315 0.000 0.988 62 V HN 0.951 nan 8.190 nan 0.000 0.432 63 E N 3.814 123.761 120.200 -0.423 0.000 2.133 63 E HA 0.443 4.791 4.350 -0.003 0.000 0.274 63 E C -1.553 174.755 176.600 -0.486 0.000 0.930 63 E CA -0.605 55.666 56.400 -0.216 0.000 0.770 63 E CB 0.946 30.698 29.700 0.087 0.000 1.104 63 E HN 0.533 nan 8.360 nan 0.000 0.403 64 F N 3.332 123.126 119.950 -0.259 0.000 2.390 64 F HA 0.479 5.004 4.527 -0.003 0.000 0.361 64 F C 0.885 176.466 175.800 -0.365 0.000 1.124 64 F CA 0.087 57.867 58.000 -0.367 0.000 1.149 64 F CB 1.566 40.437 39.000 -0.216 0.000 1.160 64 F HN 0.504 nan 8.300 nan 0.000 0.501 65 G N 1.871 110.410 108.800 -0.435 0.000 2.766 65 G HA2 0.499 4.457 3.960 -0.003 0.000 0.288 65 G HA3 0.499 4.457 3.960 -0.003 0.000 0.288 65 G C -2.293 172.583 174.900 -0.041 0.000 1.408 65 G CA -0.558 44.477 45.100 -0.107 0.000 0.852 65 G HN 0.336 nan 8.290 nan 0.000 0.487 66 D N -1.361 119.147 120.400 0.180 0.000 2.936 66 D HA 0.247 4.885 4.640 -0.003 0.000 0.238 66 D C -0.208 176.195 176.300 0.172 0.000 1.248 66 D CA -0.660 53.426 54.000 0.142 0.000 0.903 66 D CB 1.671 42.585 40.800 0.191 0.000 1.544 66 D HN 0.220 nan 8.370 nan 0.000 0.543 67 Y N 2.065 122.420 120.300 0.091 0.000 2.483 67 Y HA -0.010 4.538 4.550 -0.003 0.000 0.291 67 Y C 2.002 177.939 175.900 0.062 0.000 1.143 67 Y CA 0.973 58.917 58.100 -0.260 0.000 1.289 67 Y CB 0.187 38.420 38.460 -0.378 0.000 0.983 67 Y HN 0.271 nan 8.280 nan 0.000 0.556 68 K N -1.018 119.516 120.400 0.222 0.000 2.374 68 K HA 0.099 4.417 4.320 -0.003 0.000 0.196 68 K C 0.144 176.678 176.600 -0.111 0.000 1.023 68 K CA -0.058 56.342 56.287 0.189 0.000 1.103 68 K CB 0.156 32.679 32.500 0.039 0.000 0.848 68 K HN 0.140 nan 8.250 nan 0.000 0.528 69 C N 3.270 122.563 119.300 -0.011 0.000 2.482 69 C HA 0.232 4.690 4.460 -0.003 0.000 0.378 69 C C -1.117 173.934 174.990 0.102 0.000 1.284 69 C CA -2.181 56.833 59.018 -0.007 0.000 1.826 69 C CB 0.459 28.302 27.740 0.172 0.000 2.473 69 C HN 0.279 nan 8.230 nan 0.000 0.562 70 P HA -0.062 nan 4.420 nan 0.000 0.221 70 P C 1.447 178.794 177.300 0.078 0.000 1.150 70 P CA 1.302 64.448 63.100 0.077 0.000 0.800 70 P CB 0.124 31.866 31.700 0.070 0.000 0.787 71 S N -0.673 115.059 115.700 0.052 0.000 2.406 71 S HA -0.080 4.388 4.470 -0.003 0.000 0.228 71 S C 2.038 176.525 174.600 -0.188 0.000 1.020 71 S CA 1.014 59.195 58.200 -0.032 0.000 0.965 71 S CB -1.012 62.090 63.200 -0.163 0.000 0.798 71 S HN 0.241 nan 8.310 nan 0.000 0.488 72 C N 1.639 120.860 119.300 -0.132 0.000 2.435 72 C HA 0.027 4.485 4.460 -0.003 0.000 0.279 72 C C 2.613 177.379 174.990 -0.373 0.000 1.321 72 C CA 0.455 59.367 59.018 -0.176 0.000 1.752 72 C CB -0.897 26.876 27.740 0.056 0.000 1.959 72 C HN 0.597 nan 8.230 nan 0.000 0.500 73 K N 1.028 121.349 120.400 -0.132 0.000 2.057 73 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 73 K C 1.875 178.425 176.600 -0.083 0.000 1.049 73 K CA 1.433 57.651 56.287 -0.114 0.000 0.931 73 K CB -0.125 32.432 32.500 0.095 0.000 0.714 73 K HN 0.323 nan 8.250 nan 0.000 0.440 74 V N 1.156 121.092 119.914 0.037 0.000 2.343 74 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 74 V C 2.063 178.259 176.094 0.170 0.000 1.051 74 V CA 1.864 64.239 62.300 0.125 0.000 1.036 74 V CB -0.605 31.367 31.823 0.248 0.000 0.654 74 V HN 0.339 nan 8.190 nan 0.000 0.451 75 F N 1.934 121.932 119.950 0.080 0.000 2.095 75 F HA -0.252 4.273 4.527 -0.003 0.000 0.298 75 F C 2.282 178.090 175.800 0.013 0.000 1.104 75 F CA 2.283 60.364 58.000 0.134 0.000 1.232 75 F CB -0.472 38.584 39.000 0.093 0.000 0.987 75 F HN 0.260 nan 8.300 nan 0.000 0.475 76 N N -0.221 118.419 118.700 -0.101 0.000 2.120 76 N HA -0.213 4.525 4.740 -0.003 0.000 0.188 76 N C 1.883 177.319 175.510 -0.124 0.000 1.024 76 N CA 2.048 54.968 53.050 -0.217 0.000 0.852 76 N CB -0.297 37.898 38.487 -0.486 0.000 1.003 76 N HN 0.405 nan 8.380 nan 0.000 0.424 77 S N -1.722 113.918 115.700 -0.101 0.000 2.421 77 S HA 0.076 4.544 4.470 -0.003 0.000 0.224 77 S C 1.057 175.603 174.600 -0.089 0.000 1.035 77 S CA 0.710 58.871 58.200 -0.066 0.000 0.953 77 S CB 0.054 63.229 63.200 -0.042 0.000 0.810 77 S HN 0.218 nan 8.310 nan 0.000 0.497 78 D N 0.617 120.957 120.400 -0.102 0.000 2.379 78 D HA 0.313 4.951 4.640 -0.003 0.000 0.218 78 D C 1.627 177.800 176.300 -0.212 0.000 1.006 78 D CA 0.370 54.301 54.000 -0.115 0.000 0.893 78 D CB 0.210 40.984 40.800 -0.044 0.000 1.019 78 D HN 0.343 nan 8.370 nan 0.000 0.503 79 I N -0.460 119.929 120.570 -0.302 0.000 3.443 79 I HA 0.029 4.197 4.170 -0.003 0.000 0.277 79 I C 1.937 177.713 176.117 -0.569 0.000 1.169 79 I CA 0.122 61.164 61.300 -0.430 0.000 1.419 79 I CB -0.942 36.856 38.000 -0.337 0.000 1.331 79 I HN -0.116 nan 8.210 nan 0.000 0.458 80 F N 4.112 123.525 119.950 -0.895 0.000 2.091 80 F HA -0.127 4.398 4.527 -0.003 0.000 0.299 80 F C -0.754 174.788 175.800 -0.431 0.000 1.103 80 F CA 2.076 59.654 58.000 -0.704 0.000 1.228 80 F CB -1.657 36.949 39.000 -0.657 0.000 0.984 80 F HN 0.020 nan 8.300 nan 0.000 0.477 81 P HA -0.180 nan 4.420 nan 0.000 0.219 81 P C 1.079 178.100 177.300 -0.464 0.000 1.146 81 P CA 2.071 64.912 63.100 -0.431 0.000 0.808 81 P CB -0.122 31.445 31.700 -0.222 0.000 0.779 82 K N -0.670 119.434 120.400 -0.493 0.000 2.062 82 K HA -0.028 4.291 4.320 -0.003 0.000 0.205 82 K C 2.049 178.454 176.600 -0.326 0.000 1.051 82 K CA 1.125 57.106 56.287 -0.511 0.000 0.941 82 K CB -0.571 31.338 32.500 -0.985 0.000 0.719 82 K HN 0.174 nan 8.250 nan 0.000 0.440 83 I N 1.451 121.852 120.570 -0.283 0.000 2.286 83 I HA -0.315 3.853 4.170 -0.003 0.000 0.248 83 I C 2.824 178.824 176.117 -0.194 0.000 1.115 83 I CA 1.289 62.587 61.300 -0.005 0.000 1.392 83 I CB -0.246 37.742 38.000 -0.020 0.000 1.065 83 I HN 0.258 nan 8.210 nan 0.000 0.418 84 Q N 1.523 120.979 119.800 -0.573 0.000 2.084 84 Q HA -0.262 4.076 4.340 -0.003 0.000 0.202 84 Q C 2.250 178.079 176.000 -0.284 0.000 0.978 84 Q CA 1.823 57.314 55.803 -0.519 0.000 0.844 84 Q CB -0.018 28.273 28.738 -0.744 0.000 0.898 84 Q HN 0.353 nan 8.270 nan 0.000 0.426 85 K N -0.469 119.765 120.400 -0.276 0.000 2.062 85 K HA -0.137 4.181 4.320 -0.003 0.000 0.205 85 K C 1.189 177.649 176.600 -0.233 0.000 1.051 85 K CA 1.584 57.743 56.287 -0.213 0.000 0.941 85 K CB 0.122 32.501 32.500 -0.201 0.000 0.719 85 K HN 0.235 nan 8.250 nan 0.000 0.440 86 D N -0.881 119.336 120.400 -0.305 0.000 2.194 86 D HA -0.054 4.584 4.640 -0.003 0.000 0.204 86 D C 1.045 176.848 176.300 -0.828 0.000 0.964 86 D CA 1.071 54.712 54.000 -0.599 0.000 0.846 86 D CB 0.227 40.571 40.800 -0.761 0.000 0.962 86 D HN 0.227 nan 8.370 nan 0.000 0.490 87 F N -1.042 118.886 119.950 -0.037 0.000 2.570 87 F HA 0.303 4.828 4.527 -0.003 0.000 0.290 87 F C 1.990 177.770 175.800 -0.033 0.000 0.910 87 F CA -0.352 57.636 58.000 -0.019 0.000 1.119 87 F CB -0.008 38.999 39.000 0.013 0.000 0.922 87 F HN -0.211 nan 8.300 nan 0.000 0.703 88 I N 0.614 121.240 120.570 0.094 0.000 2.233 88 I HA -0.199 3.969 4.170 -0.003 0.000 0.243 88 I C 1.690 177.808 176.117 0.003 0.000 1.093 88 I CA 1.333 62.653 61.300 0.032 0.000 1.380 88 I CB -0.351 37.614 38.000 -0.059 0.000 1.067 88 I HN 0.043 nan 8.210 nan 0.000 0.413 89 D N 1.550 121.926 120.400 -0.041 0.000 2.149 89 D HA -0.195 4.443 4.640 -0.003 0.000 0.198 89 D C 1.895 178.185 176.300 -0.015 0.000 0.990 89 D CA 1.301 55.278 54.000 -0.039 0.000 0.839 89 D CB -0.165 40.594 40.800 -0.068 0.000 0.948 89 D HN 0.513 nan 8.370 nan 0.000 0.460 90 K N -0.674 119.722 120.400 -0.007 0.000 2.417 90 K HA 0.246 4.564 4.320 -0.003 0.000 0.196 90 K C 1.086 177.708 176.600 0.037 0.000 1.023 90 K CA 0.623 56.914 56.287 0.007 0.000 1.122 90 K CB 0.424 32.919 32.500 -0.009 0.000 0.850 90 K HN 0.035 nan 8.250 nan 0.000 0.521 91 G N 1.492 110.322 108.800 0.050 0.000 2.143 91 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.249 91 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.249 91 G C 0.214 175.161 174.900 0.079 0.000 0.981 91 G CA 0.392 45.527 45.100 0.059 0.000 0.665 91 G HN 0.438 nan 8.290 nan 0.000 0.528 92 D N -0.684 119.787 120.400 0.118 0.000 2.213 92 D HA 0.211 4.850 4.640 -0.003 0.000 0.205 92 D C 1.118 177.479 176.300 0.102 0.000 0.961 92 D CA 1.023 55.105 54.000 0.136 0.000 0.853 92 D CB 0.569 41.525 40.800 0.261 0.000 0.967 92 D HN 0.359 nan 8.370 nan 0.000 0.496 93 V N 1.091 121.078 119.914 0.122 0.000 2.709 93 V HA 0.255 4.373 4.120 -0.003 0.000 0.308 93 V C -0.470 175.691 176.094 0.111 0.000 1.062 93 V CA -0.992 61.368 62.300 0.101 0.000 0.901 93 V CB 2.537 34.434 31.823 0.124 0.000 1.003 93 V HN -0.013 nan 8.190 nan 0.000 0.425 94 K N 3.561 124.024 120.400 0.105 0.000 2.221 94 K HA 0.747 5.065 4.320 -0.003 0.000 0.258 94 K C -1.319 175.380 176.600 0.165 0.000 0.944 94 K CA -0.514 55.843 56.287 0.117 0.000 0.823 94 K CB 2.330 34.879 32.500 0.081 0.000 1.113 94 K HN 0.429 nan 8.250 nan 0.000 0.431 95 F N 1.335 121.296 119.950 0.018 0.000 2.495 95 F HA 0.498 5.023 4.527 -0.003 0.000 0.327 95 F C -0.781 175.050 175.800 0.051 0.000 1.103 95 F CA -0.293 57.740 58.000 0.055 0.000 0.949 95 F CB 2.271 41.336 39.000 0.107 0.000 1.142 95 F HN 0.708 nan 8.300 nan 0.000 0.457 96 S N 5.438 120.764 115.700 -0.624 0.000 2.570 96 S HA 0.666 5.134 4.470 -0.003 0.000 0.286 96 S C -1.818 172.477 174.600 -0.509 0.000 1.099 96 S CA -0.464 57.518 58.200 -0.363 0.000 0.913 96 S CB 1.052 64.064 63.200 -0.314 0.000 1.085 96 S HN 0.572 nan 8.310 nan 0.000 0.480 97 F N 3.992 123.759 119.950 -0.304 0.000 2.493 97 F HA 0.729 5.254 4.527 -0.004 0.000 0.329 97 F C -1.217 174.371 175.800 -0.353 0.000 1.126 97 F CA -0.489 57.360 58.000 -0.252 0.000 0.937 97 F CB 1.447 40.468 39.000 0.035 0.000 1.146 97 F HN 0.351 nan 8.300 nan 0.000 0.442 98 V N 5.948 125.237 119.914 -1.041 0.000 2.448 98 V HA 0.318 4.436 4.120 -0.003 0.000 0.295 98 V C -0.198 175.352 176.094 -0.906 0.000 1.025 98 V CA -1.117 60.677 62.300 -0.844 0.000 0.859 98 V CB 1.539 32.786 31.823 -0.960 0.000 0.988 98 V HN 0.699 nan 8.190 nan 0.000 0.431 99 N N 2.621 121.042 118.700 -0.466 0.000 2.513 99 N HA 0.324 5.062 4.740 -0.003 0.000 0.268 99 N C -0.746 174.636 175.510 -0.213 0.000 1.180 99 N CA 0.079 52.972 53.050 -0.261 0.000 0.948 99 N CB 1.895 40.403 38.487 0.034 0.000 1.083 99 N HN 0.414 nan 8.380 nan 0.000 0.455 100 V N 3.098 122.874 119.914 -0.230 0.000 2.604 100 V HA 0.337 4.455 4.120 -0.003 0.000 0.305 100 V C -0.178 175.779 176.094 -0.228 0.000 1.043 100 V CA -0.719 61.387 62.300 -0.324 0.000 0.888 100 V CB 1.756 33.224 31.823 -0.593 0.000 0.995 100 V HN 0.524 nan 8.190 nan 0.000 0.429 101 M N 5.139 124.640 119.600 -0.165 0.000 2.628 101 M HA 0.481 4.959 4.480 -0.003 0.000 0.327 101 M C -0.230 176.202 176.300 0.221 0.000 1.223 101 M CA 0.054 55.379 55.300 0.041 0.000 1.221 101 M CB 0.190 32.831 32.600 0.069 0.000 1.202 101 M HN 0.495 nan 8.290 nan 0.000 0.473 102 F N -0.370 119.618 119.950 0.063 0.000 2.720 102 F HA 0.247 4.772 4.527 -0.003 0.000 0.301 102 F C 1.148 176.779 175.800 -0.282 0.000 1.103 102 F CA 0.134 58.074 58.000 -0.100 0.000 1.291 102 F CB 0.163 39.073 39.000 -0.151 0.000 1.086 102 F HN 0.514 nan 8.300 nan 0.000 0.592 103 H N -0.485 118.719 119.070 0.225 0.000 2.502 103 H HA 0.463 5.017 4.556 -0.003 0.000 0.268 103 H C 1.285 176.662 175.328 0.083 0.000 1.177 103 H CA 0.474 56.609 56.048 0.144 0.000 0.961 103 H CB 0.131 29.985 29.762 0.153 0.000 1.737 103 H HN 0.256 nan 8.280 nan 0.000 0.569 104 G N 1.689 110.568 108.800 0.131 0.000 2.562 104 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.250 104 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.250 104 G C 1.016 175.950 174.900 0.056 0.000 1.269 104 G CA 0.138 45.285 45.100 0.079 0.000 0.919 104 G HN 0.328 nan 8.290 nan 0.000 0.574 105 K N 1.120 121.535 120.400 0.025 0.000 2.097 105 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 105 K C 2.791 179.372 176.600 -0.032 0.000 1.049 105 K CA 2.532 58.819 56.287 0.001 0.000 0.933 105 K CB -1.113 31.382 32.500 -0.008 0.000 0.717 105 K HN 0.774 nan 8.250 nan 0.000 0.442 106 G N 0.091 108.850 108.800 -0.069 0.000 2.408 106 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.217 106 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.217 106 G C 1.644 176.460 174.900 -0.141 0.000 1.150 106 G CA 0.874 45.867 45.100 -0.179 0.000 0.776 106 G HN 0.292 nan 8.290 nan 0.000 0.542 107 S N -0.201 115.489 115.700 -0.017 0.000 2.382 107 S HA -0.089 4.380 4.470 -0.003 0.000 0.228 107 S C 2.249 176.886 174.600 0.063 0.000 1.027 107 S CA 1.206 59.445 58.200 0.065 0.000 0.991 107 S CB -0.154 63.142 63.200 0.159 0.000 0.823 107 S HN 0.489 nan 8.310 nan 0.000 0.469 108 R N 0.850 121.374 120.500 0.041 0.000 2.075 108 R HA 0.068 4.406 4.340 -0.003 0.000 0.232 108 R C 2.253 178.569 176.300 0.027 0.000 1.126 108 R CA 0.913 57.039 56.100 0.044 0.000 0.963 108 R CB -0.354 29.969 30.300 0.037 0.000 0.858 108 R HN 0.327 nan 8.270 nan 0.000 0.435 109 L N 0.394 121.608 121.223 -0.016 0.000 2.012 109 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 109 L C 2.638 179.483 176.870 -0.043 0.000 1.073 109 L CA 1.649 56.466 54.840 -0.037 0.000 0.748 109 L CB -0.635 41.371 42.059 -0.087 0.000 0.891 109 L HN 0.395 nan 8.230 nan 0.000 0.431 110 A N -0.383 122.390 122.820 -0.079 0.000 1.902 110 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 110 A C 2.464 180.064 177.584 0.028 0.000 1.181 110 A CA 1.777 53.744 52.037 -0.116 0.000 0.623 110 A CB -0.646 18.264 19.000 -0.150 0.000 0.818 110 A HN 0.474 nan 8.150 nan 0.000 0.443 111 A N -0.247 122.661 122.820 0.147 0.000 1.898 111 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 111 A C 2.160 179.826 177.584 0.137 0.000 1.181 111 A CA 1.455 53.623 52.037 0.218 0.000 0.620 111 A CB -0.628 18.476 19.000 0.174 0.000 0.819 111 A HN 0.468 nan 8.150 nan 0.000 0.442 112 L N -0.672 120.604 121.223 0.089 0.000 2.042 112 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 112 L C 3.093 179.974 176.870 0.018 0.000 1.076 112 L CA 1.184 56.075 54.840 0.085 0.000 0.749 112 L CB -0.562 41.552 42.059 0.092 0.000 0.893 112 L HN 0.440 nan 8.230 nan 0.000 0.432 113 A N -1.036 121.784 122.820 -0.001 0.000 1.902 113 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 113 A C 2.546 180.038 177.584 -0.152 0.000 1.181 113 A CA 2.025 54.021 52.037 -0.069 0.000 0.623 113 A CB -0.751 18.260 19.000 0.019 0.000 0.818 113 A HN 0.359 nan 8.150 nan 0.000 0.443 114 S N -0.567 115.151 115.700 0.030 0.000 2.370 114 S HA -0.214 4.254 4.470 -0.003 0.000 0.226 114 S C 2.107 176.788 174.600 0.137 0.000 1.033 114 S CA 1.883 60.206 58.200 0.204 0.000 1.011 114 S CB -0.341 63.162 63.200 0.504 0.000 0.852 114 S HN 0.592 nan 8.310 nan 0.000 0.457 115 E N 1.630 121.834 120.200 0.006 0.000 2.110 115 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 115 E C 1.926 178.222 176.600 -0.506 0.000 0.988 115 E CA 1.855 58.179 56.400 -0.127 0.000 0.804 115 E CB -0.638 29.029 29.700 -0.055 0.000 0.745 115 E HN 0.763 nan 8.360 nan 0.000 0.458 116 E N -0.416 119.309 120.200 -0.792 0.000 2.077 116 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 116 E C 2.009 178.283 176.600 -0.544 0.000 0.989 116 E CA 1.435 57.157 56.400 -1.130 0.000 0.800 116 E CB 0.074 29.328 29.700 -0.743 0.000 0.746 116 E HN 0.177 nan 8.360 nan 0.000 0.452 117 V N 1.141 120.820 119.914 -0.392 0.000 2.343 117 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 117 V C 2.093 178.159 176.094 -0.047 0.000 1.051 117 V CA 1.935 64.065 62.300 -0.284 0.000 1.036 117 V CB -0.910 30.584 31.823 -0.547 0.000 0.654 117 V HN 0.559 nan 8.190 nan 0.000 0.451 118 W N 1.359 122.570 121.300 -0.147 0.000 2.338 118 W HA -0.301 4.357 4.660 -0.003 0.000 0.304 118 W C 2.500 178.893 176.519 -0.210 0.000 1.212 118 W CA 2.334 59.508 57.345 -0.286 0.000 1.264 118 W CB -0.025 29.093 29.460 -0.570 0.000 1.142 118 W HN 0.231 nan 8.180 nan 0.000 0.512 119 K N 0.785 120.991 120.400 -0.324 0.000 2.062 119 K HA -0.169 4.149 4.320 -0.003 0.000 0.205 119 K C 1.886 178.324 176.600 -0.269 0.000 1.051 119 K CA 2.157 58.256 56.287 -0.312 0.000 0.941 119 K CB -0.544 31.887 32.500 -0.116 0.000 0.719 119 K HN 0.181 nan 8.250 nan 0.000 0.440 120 E N -1.011 119.058 120.200 -0.218 0.000 2.276 120 E HA -0.017 4.331 4.350 -0.003 0.000 0.193 120 E C -0.197 176.315 176.600 -0.148 0.000 0.983 120 E CA 0.663 56.978 56.400 -0.142 0.000 0.861 120 E CB 0.408 30.052 29.700 -0.094 0.000 0.817 120 E HN 0.164 nan 8.360 nan 0.000 0.485 121 D N -0.405 119.893 120.400 -0.169 0.000 2.846 121 D HA 0.078 4.716 4.640 -0.003 0.000 0.279 121 D C -2.066 174.173 176.300 -0.103 0.000 1.222 121 D CA -1.769 52.160 54.000 -0.117 0.000 0.769 121 D CB 0.770 41.527 40.800 -0.071 0.000 1.299 121 D HN -0.177 nan 8.370 nan 0.000 0.537 122 P HA -0.089 nan 4.420 nan 0.000 0.218 122 P C 0.774 178.113 177.300 0.065 0.000 1.148 122 P CA 0.780 63.693 63.100 -0.311 0.000 0.822 122 P CB 0.567 31.703 31.700 -0.939 0.000 0.784 123 D N -0.544 119.882 120.400 0.043 0.000 2.263 123 D HA -0.049 4.589 4.640 -0.003 0.000 0.208 123 D C 1.583 178.006 176.300 0.205 0.000 0.971 123 D CA 1.048 55.134 54.000 0.143 0.000 0.867 123 D CB -0.311 40.536 40.800 0.078 0.000 0.929 123 D HN 0.150 nan 8.370 nan 0.000 0.492 124 S N -0.558 115.243 115.700 0.168 0.000 2.540 124 S HA 0.075 4.543 4.470 -0.003 0.000 0.218 124 S C 1.270 175.995 174.600 0.208 0.000 0.977 124 S CA -0.596 57.706 58.200 0.170 0.000 0.918 124 S CB 0.154 63.410 63.200 0.093 0.000 0.806 124 S HN 0.222 nan 8.310 nan 0.000 0.496 125 F N 1.625 121.642 119.950 0.113 0.000 2.095 125 F HA -0.139 4.386 4.527 -0.004 0.000 0.298 125 F C 1.390 177.184 175.800 -0.010 0.000 1.104 125 F CA 1.560 59.562 58.000 0.004 0.000 1.232 125 F CB -0.309 38.674 39.000 -0.029 0.000 0.987 125 F HN 0.272 nan 8.300 nan 0.000 0.475 126 W N 0.831 122.276 121.300 0.241 0.000 2.595 126 W HA -0.073 4.586 4.660 -0.002 0.000 0.257 126 W C 2.140 178.697 176.519 0.062 0.000 1.267 126 W CA 0.695 58.107 57.345 0.110 0.000 1.300 126 W CB -0.347 29.256 29.460 0.237 0.000 1.120 126 W HN -0.006 nan 8.180 nan 0.000 0.618 127 D N -0.317 120.228 120.400 0.241 0.000 2.137 127 D HA -0.165 4.473 4.640 -0.003 0.000 0.202 127 D C 1.817 178.161 176.300 0.074 0.000 0.970 127 D CA 1.069 55.164 54.000 0.157 0.000 0.837 127 D CB -0.834 40.055 40.800 0.147 0.000 0.981 127 D HN 0.147 nan 8.370 nan 0.000 0.475 128 F N 1.415 121.288 119.950 -0.128 0.000 2.095 128 F HA -0.240 4.286 4.527 -0.003 0.000 0.298 128 F C 2.458 178.094 175.800 -0.274 0.000 1.104 128 F CA 1.775 59.649 58.000 -0.210 0.000 1.232 128 F CB -0.314 38.528 39.000 -0.263 0.000 0.987 128 F HN -0.006 nan 8.300 nan 0.000 0.475 129 H N -0.062 118.775 119.070 -0.388 0.000 2.290 129 H HA -0.164 4.390 4.556 -0.003 0.000 0.298 129 H C 2.132 177.384 175.328 -0.127 0.000 1.087 129 H CA 2.552 58.361 56.048 -0.397 0.000 1.291 129 H CB -0.312 29.075 29.762 -0.624 0.000 1.369 129 H HN 0.409 nan 8.280 nan 0.000 0.492 130 E N -0.256 119.963 120.200 0.031 0.000 2.110 130 E HA -0.138 4.211 4.350 -0.003 0.000 0.193 130 E C 2.023 178.598 176.600 -0.041 0.000 0.988 130 E CA 1.045 57.478 56.400 0.054 0.000 0.804 130 E CB 0.181 29.953 29.700 0.120 0.000 0.745 130 E HN 0.287 nan 8.360 nan 0.000 0.458 131 K N 0.334 120.647 120.400 -0.145 0.000 2.148 131 K HA -0.091 4.227 4.320 -0.003 0.000 0.204 131 K C 2.019 178.451 176.600 -0.279 0.000 1.050 131 K CA 0.483 56.657 56.287 -0.188 0.000 0.942 131 K CB -0.352 32.031 32.500 -0.194 0.000 0.724 131 K HN 0.124 nan 8.250 nan 0.000 0.446 132 L N 0.111 121.041 121.223 -0.489 0.000 2.056 132 L HA -0.018 4.320 4.340 -0.003 0.000 0.207 132 L C 1.933 178.649 176.870 -0.256 0.000 1.078 132 L CA 1.491 56.025 54.840 -0.510 0.000 0.749 132 L CB -0.631 40.848 42.059 -0.965 0.000 0.901 132 L HN -0.064 nan 8.230 nan 0.000 0.433 133 F N 0.594 120.456 119.950 -0.147 0.000 2.134 133 F HA -0.163 4.362 4.527 -0.002 0.000 0.299 133 F C 2.496 178.222 175.800 -0.122 0.000 1.097 133 F CA 1.641 59.593 58.000 -0.080 0.000 1.264 133 F CB -0.533 38.393 39.000 -0.124 0.000 1.001 133 F HN 0.218 nan 8.300 nan 0.000 0.479 134 E N -0.406 119.820 120.200 0.043 0.000 2.153 134 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 134 E C 2.035 178.573 176.600 -0.104 0.000 0.988 134 E CA 0.700 57.083 56.400 -0.028 0.000 0.811 134 E CB -0.080 29.600 29.700 -0.033 0.000 0.746 134 E HN 0.148 nan 8.360 nan 0.000 0.466 135 K N 1.033 121.348 120.400 -0.142 0.000 2.432 135 K HA -0.029 4.290 4.320 -0.003 0.000 0.196 135 K C 0.681 176.978 176.600 -0.505 0.000 1.038 135 K CA 0.102 56.264 56.287 -0.209 0.000 0.986 135 K CB 0.070 32.507 32.500 -0.105 0.000 0.782 135 K HN 0.185 nan 8.250 nan 0.000 0.485 136 Q N 2.398 121.839 119.800 -0.599 0.000 2.255 136 Q HA 0.024 4.362 4.340 -0.003 0.000 0.280 136 Q C -2.321 173.220 176.000 -0.764 0.000 1.068 136 Q CA -1.355 53.773 55.803 -1.124 0.000 0.911 136 Q CB 0.825 29.299 28.738 -0.439 0.000 1.157 136 Q HN -0.022 nan 8.270 nan 0.000 0.380 137 P HA 0.140 nan 4.420 nan 0.000 0.278 137 P C -0.841 176.266 177.300 -0.322 0.000 1.266 137 P CA -0.313 62.501 63.100 -0.477 0.000 0.807 137 P CB 0.776 32.224 31.700 -0.419 0.000 1.094 138 D N -0.610 119.683 120.400 -0.178 0.000 2.460 138 D HA 0.074 4.712 4.640 -0.003 0.000 0.229 138 D C 0.582 176.846 176.300 -0.060 0.000 1.170 138 D CA 0.486 54.426 54.000 -0.100 0.000 0.827 138 D CB -0.234 40.528 40.800 -0.063 0.000 0.973 138 D HN 0.409 nan 8.370 nan 0.000 0.496 139 T N -3.249 111.261 114.554 -0.073 0.000 2.940 139 T HA 0.330 4.678 4.350 -0.003 0.000 0.288 139 T C 0.825 175.547 174.700 0.037 0.000 1.033 139 T CA -0.766 61.326 62.100 -0.012 0.000 1.033 139 T CB 2.823 71.687 68.868 -0.006 0.000 1.079 139 T HN -0.126 nan 8.240 nan 0.000 0.496 140 E N -0.212 120.031 120.200 0.071 0.000 2.447 140 E HA 0.033 4.381 4.350 -0.003 0.000 0.195 140 E C 0.113 176.801 176.600 0.147 0.000 1.028 140 E CA -0.130 56.337 56.400 0.113 0.000 0.876 140 E CB 0.271 30.028 29.700 0.095 0.000 0.885 140 E HN 0.501 nan 8.360 nan 0.000 0.500 141 Q N 1.196 121.078 119.800 0.137 0.000 2.306 141 Q HA 0.084 4.422 4.340 -0.003 0.000 0.241 141 Q C -0.294 175.830 176.000 0.207 0.000 0.948 141 Q CA -0.088 55.798 55.803 0.138 0.000 0.886 141 Q CB 0.981 29.779 28.738 0.101 0.000 1.227 141 Q HN 0.051 nan 8.270 nan 0.000 0.457 142 E N 1.831 122.117 120.200 0.143 0.000 2.502 142 E HA -0.109 4.239 4.350 -0.003 0.000 0.261 142 E C -0.094 176.603 176.600 0.161 0.000 0.974 142 E CA 0.580 57.038 56.400 0.095 0.000 0.936 142 E CB 0.243 29.954 29.700 0.019 0.000 0.926 142 E HN 0.674 nan 8.360 nan 0.000 0.459 143 W N 3.436 124.739 121.300 0.004 0.000 2.413 143 W HA 0.278 4.937 4.660 -0.002 0.000 0.288 143 W C -0.920 175.586 176.519 -0.022 0.000 0.958 143 W CA -0.273 57.066 57.345 -0.010 0.000 1.333 143 W CB -0.229 29.221 29.460 -0.018 0.000 1.002 143 W HN 0.132 nan 8.180 nan 0.000 0.562 144 V N 4.355 123.888 119.914 -0.636 0.000 2.408 144 V HA 0.418 4.536 4.120 -0.003 0.000 0.267 144 V C 0.636 176.572 176.094 -0.263 0.000 1.047 144 V CA 0.677 62.599 62.300 -0.630 0.000 0.937 144 V CB 0.509 31.835 31.823 -0.829 0.000 0.999 144 V HN 0.185 nan 8.190 nan 0.000 0.472 145 T N 2.706 117.169 114.554 -0.152 0.000 2.883 145 T HA 0.529 4.877 4.350 -0.003 0.000 0.296 145 T C -2.333 172.331 174.700 -0.061 0.000 1.117 145 T CA -2.020 60.032 62.100 -0.079 0.000 1.006 145 T CB 2.412 71.262 68.868 -0.029 0.000 1.191 145 T HN 0.262 nan 8.240 nan 0.000 0.508 146 P HA 0.068 nan 4.420 nan 0.000 0.217 146 P C 1.815 179.110 177.300 -0.008 0.000 1.150 146 P CA 1.267 64.355 63.100 -0.021 0.000 0.832 146 P CB -0.396 31.297 31.700 -0.011 0.000 0.787 147 G N 0.090 108.888 108.800 -0.004 0.000 2.418 147 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.217 147 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.217 147 G C 1.522 176.427 174.900 0.008 0.000 1.158 147 G CA 0.512 45.615 45.100 0.005 0.000 0.771 147 G HN 0.270 nan 8.290 nan 0.000 0.545 148 L N -0.071 121.156 121.223 0.005 0.000 2.017 148 L HA 0.025 4.364 4.340 -0.003 0.000 0.208 148 L C 2.791 179.660 176.870 -0.001 0.000 1.073 148 L CA 1.145 55.992 54.840 0.012 0.000 0.745 148 L CB -0.160 41.920 42.059 0.035 0.000 0.894 148 L HN 0.211 nan 8.230 nan 0.000 0.432 149 L N -0.623 120.595 121.223 -0.009 0.000 2.141 149 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 149 L C 2.619 179.544 176.870 0.092 0.000 1.094 149 L CA 1.063 55.924 54.840 0.034 0.000 0.763 149 L CB -1.222 40.853 42.059 0.027 0.000 0.908 149 L HN 0.396 nan 8.230 nan 0.000 0.437 150 G N -0.338 108.489 108.800 0.046 0.000 2.418 150 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 150 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 150 G C 1.197 176.124 174.900 0.046 0.000 1.158 150 G CA 0.841 45.965 45.100 0.041 0.000 0.771 150 G HN 0.284 nan 8.290 nan 0.000 0.545 151 D N 0.370 120.791 120.400 0.034 0.000 2.144 151 D HA -0.039 4.599 4.640 -0.003 0.000 0.199 151 D C 2.644 178.964 176.300 0.033 0.000 0.984 151 D CA 0.391 54.407 54.000 0.025 0.000 0.834 151 D CB -0.110 40.696 40.800 0.011 0.000 0.955 151 D HN 0.291 nan 8.370 nan 0.000 0.465 152 L N 0.653 121.900 121.223 0.040 0.000 2.056 152 L HA -0.113 4.225 4.340 -0.003 0.000 0.207 152 L C 2.592 179.582 176.870 0.199 0.000 1.078 152 L CA 0.943 55.807 54.840 0.039 0.000 0.749 152 L CB -0.436 41.526 42.059 -0.160 0.000 0.901 152 L HN -0.033 nan 8.230 nan 0.000 0.433 153 A N 0.304 123.280 122.820 0.260 0.000 1.917 153 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 153 A C 2.321 179.953 177.584 0.081 0.000 1.182 153 A CA 1.840 53.968 52.037 0.151 0.000 0.633 153 A CB -0.411 18.613 19.000 0.041 0.000 0.819 153 A HN 0.324 nan 8.150 nan 0.000 0.448 154 K N 0.054 120.490 120.400 0.061 0.000 2.063 154 K HA -0.139 4.179 4.320 -0.003 0.000 0.208 154 K C 2.315 178.937 176.600 0.037 0.000 1.048 154 K CA 1.784 58.093 56.287 0.037 0.000 0.928 154 K CB -0.233 32.283 32.500 0.027 0.000 0.713 154 K HN 0.700 nan 8.250 nan 0.000 0.442 155 S N -0.358 115.368 115.700 0.043 0.000 2.478 155 S HA -0.044 4.424 4.470 -0.003 0.000 0.222 155 S C 1.840 176.467 174.600 0.045 0.000 1.008 155 S CA 1.058 59.278 58.200 0.034 0.000 0.928 155 S CB 0.051 63.262 63.200 0.018 0.000 0.781 155 S HN 0.370 nan 8.310 nan 0.000 0.518 156 T N -1.005 113.593 114.554 0.073 0.000 2.959 156 T HA 0.272 4.620 4.350 -0.003 0.000 0.254 156 T C 0.754 175.506 174.700 0.087 0.000 1.003 156 T CA 0.502 62.655 62.100 0.088 0.000 0.950 156 T CB 0.222 69.162 68.868 0.121 0.000 1.090 156 T HN 0.557 nan 8.240 nan 0.000 0.503 157 T N -0.776 113.818 114.554 0.067 0.000 2.831 157 T HA 0.523 4.871 4.350 -0.003 0.000 0.287 157 T C 0.083 174.792 174.700 0.015 0.000 1.070 157 T CA -0.944 61.175 62.100 0.033 0.000 1.010 157 T CB 2.121 70.982 68.868 -0.011 0.000 1.264 157 T HN -0.059 nan 8.240 nan 0.000 0.532 158 K N -0.053 120.346 120.400 -0.001 0.000 2.404 158 K HA 0.338 4.656 4.320 -0.003 0.000 0.194 158 K C 0.119 176.710 176.600 -0.016 0.000 1.023 158 K CA 0.017 56.301 56.287 -0.005 0.000 1.094 158 K CB -0.191 32.304 32.500 -0.008 0.000 0.841 158 K HN 0.516 nan 8.250 nan 0.000 0.523 159 I N 1.979 122.531 120.570 -0.029 0.000 2.428 159 I HA 0.040 4.208 4.170 -0.003 0.000 0.289 159 I C 0.200 176.305 176.117 -0.020 0.000 1.019 159 I CA -0.441 60.836 61.300 -0.037 0.000 1.351 159 I CB 0.877 38.830 38.000 -0.078 0.000 1.412 159 I HN -0.133 nan 8.210 nan 0.000 0.513 160 K N 7.304 127.696 120.400 -0.013 0.000 2.368 160 K HA 0.142 4.460 4.320 -0.003 0.000 0.282 160 K C -1.682 174.917 176.600 -0.002 0.000 1.035 160 K CA -1.285 54.999 56.287 -0.004 0.000 0.973 160 K CB 0.762 33.261 32.500 -0.002 0.000 0.957 160 K HN 0.268 nan 8.250 nan 0.000 0.474 161 P HA -0.281 nan 4.420 nan 0.000 0.215 161 P C 1.047 178.351 177.300 0.007 0.000 1.157 161 P CA 1.377 64.483 63.100 0.009 0.000 0.874 161 P CB 0.169 31.876 31.700 0.013 0.000 0.790 162 E N -0.976 119.228 120.200 0.006 0.000 2.150 162 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 162 E C 1.501 178.106 176.600 0.008 0.000 0.985 162 E CA 1.547 57.951 56.400 0.006 0.000 0.814 162 E CB -1.710 27.994 29.700 0.005 0.000 0.752 162 E HN 0.173 nan 8.360 nan 0.000 0.466 163 T N 2.373 116.931 114.554 0.007 0.000 2.701 163 T HA -0.087 4.261 4.350 -0.003 0.000 0.263 163 T C 1.999 176.712 174.700 0.021 0.000 1.040 163 T CA 1.270 63.377 62.100 0.013 0.000 1.147 163 T CB -0.400 68.475 68.868 0.010 0.000 0.865 163 T HN 0.145 nan 8.240 nan 0.000 0.426 164 L N 0.633 121.861 121.223 0.007 0.000 2.042 164 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 164 L C 2.446 179.326 176.870 0.017 0.000 1.076 164 L CA 1.679 56.519 54.840 0.001 0.000 0.749 164 L CB -0.241 41.799 42.059 -0.032 0.000 0.893 164 L HN 0.168 nan 8.230 nan 0.000 0.432 165 K N -0.575 119.833 120.400 0.014 0.000 2.103 165 K HA -0.223 4.095 4.320 -0.003 0.000 0.204 165 K C 1.960 178.570 176.600 0.017 0.000 1.052 165 K CA 1.486 57.781 56.287 0.014 0.000 0.945 165 K CB -0.083 32.423 32.500 0.009 0.000 0.722 165 K HN 0.461 nan 8.250 nan 0.000 0.443 166 E N 1.298 121.509 120.200 0.018 0.000 2.077 166 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 166 E C 1.640 178.255 176.600 0.026 0.000 0.989 166 E CA 1.146 57.556 56.400 0.016 0.000 0.800 166 E CB 0.106 29.813 29.700 0.012 0.000 0.746 166 E HN 0.189 nan 8.360 nan 0.000 0.452 167 N N 0.511 119.240 118.700 0.049 0.000 2.244 167 N HA -0.119 4.619 4.740 -0.003 0.000 0.183 167 N C 2.012 177.574 175.510 0.087 0.000 1.016 167 N CA 0.834 53.934 53.050 0.083 0.000 0.866 167 N CB -0.156 38.442 38.487 0.185 0.000 0.980 167 N HN 0.270 nan 8.380 nan 0.000 0.430 168 L N 0.512 121.775 121.223 0.066 0.000 2.056 168 L HA -0.162 4.177 4.340 -0.003 0.000 0.207 168 L C 2.071 178.959 176.870 0.031 0.000 1.078 168 L CA 1.164 56.033 54.840 0.049 0.000 0.749 168 L CB -0.402 41.672 42.059 0.025 0.000 0.901 168 L HN 0.046 nan 8.230 nan 0.000 0.433 169 D N 0.379 120.792 120.400 0.020 0.000 2.117 169 D HA -0.176 4.462 4.640 -0.003 0.000 0.198 169 D C 2.045 178.349 176.300 0.008 0.000 0.982 169 D CA 1.308 55.314 54.000 0.010 0.000 0.828 169 D CB 0.139 40.943 40.800 0.006 0.000 0.967 169 D HN 0.120 nan 8.370 nan 0.000 0.464 170 K N 0.184 120.588 120.400 0.006 0.000 2.432 170 K HA 0.007 4.325 4.320 -0.003 0.000 0.196 170 K C 0.030 176.627 176.600 -0.005 0.000 1.038 170 K CA 0.441 56.725 56.287 -0.006 0.000 0.986 170 K CB 0.131 32.620 32.500 -0.020 0.000 0.782 170 K HN 0.195 nan 8.250 nan 0.000 0.485 171 E N 0.014 120.224 120.200 0.017 0.000 2.360 171 E HA -0.236 4.112 4.350 -0.003 0.000 0.238 171 E C 0.237 176.839 176.600 0.003 0.000 1.186 171 E CA 0.395 56.813 56.400 0.031 0.000 0.719 171 E CB -1.708 28.006 29.700 0.023 0.000 1.236 171 E HN 0.306 nan 8.360 nan 0.000 0.386 172 T N -0.770 113.766 114.554 -0.031 0.000 2.721 172 T HA -0.206 4.142 4.350 -0.003 0.000 0.268 172 T C 1.010 175.505 174.700 -0.342 0.000 1.038 172 T CA 1.631 63.604 62.100 -0.212 0.000 1.145 172 T CB -0.195 68.487 68.868 -0.310 0.000 0.858 172 T HN 0.281 nan 8.240 nan 0.000 0.459 173 F N 0.447 120.397 119.950 0.000 0.000 2.668 173 F HA 0.543 5.068 4.527 -0.002 0.000 0.297 173 F C 1.860 177.668 175.800 0.013 0.000 1.124 173 F CA -0.681 57.323 58.000 0.008 0.000 1.353 173 F CB -0.397 38.611 39.000 0.013 0.000 0.992 173 F HN 0.067 nan 8.300 nan 0.000 0.524 174 A N 0.193 123.074 122.820 0.102 0.000 1.978 174 A HA -0.254 4.064 4.320 -0.003 0.000 0.220 174 A C 2.470 180.093 177.584 0.064 0.000 1.170 174 A CA 2.216 54.297 52.037 0.074 0.000 0.636 174 A CB -0.946 18.075 19.000 0.035 0.000 0.810 174 A HN 0.429 nan 8.150 nan 0.000 0.448 175 S N -0.971 114.759 115.700 0.049 0.000 2.382 175 S HA -0.255 4.214 4.470 -0.003 0.000 0.228 175 S C 2.021 176.660 174.600 0.064 0.000 1.027 175 S CA 1.659 59.884 58.200 0.041 0.000 0.991 175 S CB -0.361 62.851 63.200 0.019 0.000 0.823 175 S HN 0.511 nan 8.310 nan 0.000 0.469 176 Q N 1.342 121.208 119.800 0.110 0.000 2.083 176 Q HA 0.059 4.397 4.340 -0.003 0.000 0.198 176 Q C 2.100 178.144 176.000 0.072 0.000 0.969 176 Q CA 1.820 57.686 55.803 0.106 0.000 0.838 176 Q CB -0.895 27.940 28.738 0.163 0.000 0.900 176 Q HN 0.469 nan 8.270 nan 0.000 0.436 177 V N 1.302 121.267 119.914 0.086 0.000 2.407 177 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 177 V C 2.119 178.238 176.094 0.041 0.000 1.055 177 V CA 1.997 64.335 62.300 0.064 0.000 1.049 177 V CB -0.569 31.299 31.823 0.076 0.000 0.662 177 V HN 0.354 nan 8.190 nan 0.000 0.455 178 E N 0.365 120.590 120.200 0.041 0.000 2.106 178 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 178 E C 2.225 178.837 176.600 0.020 0.000 0.984 178 E CA 0.971 57.388 56.400 0.029 0.000 0.806 178 E CB -0.223 29.492 29.700 0.026 0.000 0.750 178 E HN 0.607 nan 8.360 nan 0.000 0.458 179 K N 0.740 121.152 120.400 0.021 0.000 2.097 179 K HA -0.135 4.184 4.320 -0.003 0.000 0.206 179 K C 1.777 178.378 176.600 0.001 0.000 1.049 179 K CA 1.347 57.641 56.287 0.011 0.000 0.933 179 K CB -0.028 32.480 32.500 0.012 0.000 0.717 179 K HN -0.010 nan 8.250 nan 0.000 0.442 180 D N 0.204 120.602 120.400 -0.004 0.000 2.117 180 D HA -0.146 4.492 4.640 -0.003 0.000 0.197 180 D C 1.949 178.249 176.300 0.001 0.000 0.987 180 D CA 1.107 55.094 54.000 -0.021 0.000 0.829 180 D CB -0.350 40.425 40.800 -0.042 0.000 0.961 180 D HN -0.009 nan 8.370 nan 0.000 0.460 181 S N -0.033 115.670 115.700 0.004 0.000 2.368 181 S HA -0.165 4.303 4.470 -0.003 0.000 0.225 181 S C 1.441 176.047 174.600 0.010 0.000 1.030 181 S CA 1.289 59.495 58.200 0.009 0.000 0.999 181 S CB -0.188 63.024 63.200 0.020 0.000 0.844 181 S HN 0.098 nan 8.310 nan 0.000 0.459 182 D N 0.974 121.379 120.400 0.009 0.000 2.117 182 D HA -0.087 4.551 4.640 -0.003 0.000 0.197 182 D C 1.897 178.196 176.300 -0.001 0.000 0.987 182 D CA 0.934 54.936 54.000 0.004 0.000 0.829 182 D CB -0.519 40.282 40.800 0.003 0.000 0.961 182 D HN 0.359 nan 8.370 nan 0.000 0.460 183 L N 1.667 122.897 121.223 0.011 0.000 2.056 183 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 183 L C 1.749 178.624 176.870 0.008 0.000 1.078 183 L CA 1.926 56.782 54.840 0.027 0.000 0.749 183 L CB -0.960 41.138 42.059 0.065 0.000 0.901 183 L HN 0.127 nan 8.230 nan 0.000 0.433 184 N N -1.692 117.020 118.700 0.019 0.000 2.166 184 N HA -0.263 4.475 4.740 -0.003 0.000 0.186 184 N C 1.721 177.160 175.510 -0.118 0.000 1.019 184 N CA 1.419 54.403 53.050 -0.111 0.000 0.856 184 N CB -0.363 38.084 38.487 -0.065 0.000 0.993 184 N HN 0.564 nan 8.380 nan 0.000 0.426 185 Q N 0.288 120.061 119.800 -0.045 0.000 2.079 185 Q HA -0.121 4.217 4.340 -0.003 0.000 0.200 185 Q C 2.032 178.004 176.000 -0.047 0.000 0.974 185 Q CA 1.134 56.920 55.803 -0.028 0.000 0.840 185 Q CB -0.117 28.620 28.738 -0.003 0.000 0.898 185 Q HN 0.473 nan 8.270 nan 0.000 0.430 186 K N 0.421 120.789 120.400 -0.053 0.000 2.063 186 K HA -0.133 4.185 4.320 -0.003 0.000 0.208 186 K C 1.615 178.167 176.600 -0.080 0.000 1.048 186 K CA 1.185 57.440 56.287 -0.053 0.000 0.928 186 K CB 0.168 32.641 32.500 -0.045 0.000 0.713 186 K HN 0.131 nan 8.250 nan 0.000 0.442 187 M N 0.699 120.210 119.600 -0.148 0.000 2.561 187 M HA -0.004 4.475 4.480 -0.003 0.000 0.238 187 M C 0.256 176.480 176.300 -0.127 0.000 1.131 187 M CA 0.459 55.650 55.300 -0.180 0.000 1.046 187 M CB -1.096 31.248 32.600 -0.426 0.000 1.532 187 M HN 0.317 nan 8.290 nan 0.000 0.497 188 N N 1.812 120.451 118.700 -0.101 0.000 2.740 188 N HA -0.144 4.594 4.740 -0.003 0.000 0.248 188 N C -0.770 174.710 175.510 -0.050 0.000 1.062 188 N CA -0.217 52.802 53.050 -0.053 0.000 0.704 188 N CB -0.292 38.178 38.487 -0.028 0.000 0.968 188 N HN 0.159 nan 8.380 nan 0.000 0.547 189 I N 1.527 122.039 120.570 -0.097 0.000 2.683 189 I HA -0.092 4.076 4.170 -0.003 0.000 0.286 189 I C 1.616 177.817 176.117 0.141 0.000 1.175 189 I CA 0.804 62.074 61.300 -0.051 0.000 1.429 189 I CB 1.177 39.069 38.000 -0.180 0.000 1.371 189 I HN 0.350 nan 8.210 nan 0.000 0.569 190 Q N 4.434 124.311 119.800 0.128 0.000 2.391 190 Q HA 0.401 4.739 4.340 -0.003 0.000 0.243 190 Q C 0.246 176.336 176.000 0.150 0.000 0.874 190 Q CA 0.421 56.282 55.803 0.097 0.000 0.950 190 Q CB 1.087 29.840 28.738 0.026 0.000 1.103 190 Q HN 0.773 nan 8.270 nan 0.000 0.544 191 A N 0.745 123.716 122.820 0.252 0.000 2.594 191 A HA 0.644 4.962 4.320 -0.003 0.000 0.295 191 A C -0.704 177.030 177.584 0.248 0.000 1.071 191 A CA -0.480 51.722 52.037 0.275 0.000 0.685 191 A CB 1.284 20.367 19.000 0.140 0.000 1.285 191 A HN 0.065 nan 8.150 nan 0.000 0.405 192 T N 0.283 114.977 114.554 0.234 0.000 2.888 192 T HA 0.833 5.181 4.350 -0.003 0.000 0.284 192 T C -2.860 171.781 174.700 -0.099 0.000 1.017 192 T CA -1.964 60.173 62.100 0.061 0.000 1.022 192 T CB 1.595 70.507 68.868 0.074 0.000 1.013 192 T HN 0.460 nan 8.240 nan 0.000 0.465 193 P HA 0.350 nan 4.420 nan 0.000 0.278 193 P C -0.738 176.488 177.300 -0.125 0.000 1.238 193 P CA -0.328 62.621 63.100 -0.251 0.000 0.794 193 P CB 0.674 32.074 31.700 -0.500 0.000 0.955 194 T N 3.405 117.959 114.554 -0.001 0.000 2.779 194 T HA 0.441 4.789 4.350 -0.003 0.000 0.280 194 T C 0.049 174.833 174.700 0.140 0.000 0.987 194 T CA -0.338 61.803 62.100 0.068 0.000 0.966 194 T CB 0.310 69.226 68.868 0.079 0.000 0.933 194 T HN 0.172 nan 8.240 nan 0.000 0.442 195 I N 3.602 124.209 120.570 0.063 0.000 2.377 195 I HA 0.381 4.549 4.170 -0.003 0.000 0.293 195 I C -0.528 175.631 176.117 0.069 0.000 0.987 195 I CA -1.071 60.293 61.300 0.107 0.000 1.185 195 I CB 0.900 38.965 38.000 0.107 0.000 1.341 195 I HN 0.646 nan 8.210 nan 0.000 0.455 196 Y N 4.345 124.704 120.300 0.098 0.000 2.360 196 Y HA 0.488 5.036 4.550 -0.003 0.000 0.337 196 Y C 0.195 176.131 175.900 0.059 0.000 1.039 196 Y CA -0.768 57.380 58.100 0.079 0.000 1.109 196 Y CB 2.145 40.663 38.460 0.097 0.000 1.201 196 Y HN 0.199 nan 8.280 nan 0.000 0.458 197 V N 5.327 125.330 119.914 0.148 0.000 2.326 197 V HA 0.225 4.343 4.120 -0.003 0.000 0.281 197 V C -0.044 176.103 176.094 0.088 0.000 1.015 197 V CA -0.936 61.419 62.300 0.093 0.000 0.823 197 V CB 0.318 32.160 31.823 0.032 0.000 1.009 197 V HN 1.016 nan 8.190 nan 0.000 0.436 198 N N 4.147 122.899 118.700 0.087 0.000 1.241 198 N HA -0.264 4.474 4.740 -0.003 0.000 0.135 198 N C 0.965 176.562 175.510 0.145 0.000 0.723 198 N CA 2.102 55.200 53.050 0.080 0.000 0.950 198 N CB -0.635 37.877 38.487 0.042 0.000 1.215 198 N HN 0.959 nan 8.380 nan 0.000 0.520 199 D N 0.989 121.462 120.400 0.121 0.000 2.340 199 D HA 0.049 4.687 4.640 -0.003 0.000 0.217 199 D C -0.369 176.028 176.300 0.160 0.000 1.081 199 D CA 0.513 54.614 54.000 0.168 0.000 0.842 199 D CB 0.008 40.865 40.800 0.096 0.000 0.934 199 D HN 0.189 nan 8.370 nan 0.000 0.511 200 K N 0.840 121.297 120.400 0.096 0.000 2.211 200 K HA 0.355 4.674 4.320 -0.003 0.000 0.275 200 K C -0.386 176.125 176.600 -0.148 0.000 1.024 200 K CA -0.939 55.343 56.287 -0.009 0.000 0.887 200 K CB 2.479 34.972 32.500 -0.012 0.000 1.084 200 K HN -0.098 nan 8.250 nan 0.000 0.463 201 V N 4.785 124.539 119.914 -0.268 0.000 2.432 201 V HA 0.152 4.270 4.120 -0.003 0.000 0.271 201 V C 0.737 176.698 176.094 -0.222 0.000 1.046 201 V CA -0.795 61.227 62.300 -0.463 0.000 0.945 201 V CB 0.667 32.214 31.823 -0.461 0.000 0.992 201 V HN 0.522 nan 8.190 nan 0.000 0.471 202 I N 5.345 125.814 120.570 -0.168 0.000 2.556 202 I HA 0.131 4.300 4.170 -0.003 0.000 0.284 202 I C 1.398 177.499 176.117 -0.028 0.000 1.114 202 I CA 0.409 61.680 61.300 -0.047 0.000 1.418 202 I CB 0.727 38.748 38.000 0.035 0.000 1.394 202 I HN 0.725 nan 8.210 nan 0.000 0.552 203 K N 3.723 124.118 120.400 -0.010 0.000 2.116 203 K HA -0.055 4.263 4.320 -0.003 0.000 0.203 203 K C 0.538 177.162 176.600 0.040 0.000 1.052 203 K CA 0.886 57.175 56.287 0.003 0.000 0.952 203 K CB 0.078 32.575 32.500 -0.006 0.000 0.729 203 K HN 0.439 nan 8.250 nan 0.000 0.446 204 N N 0.294 119.017 118.700 0.039 0.000 2.540 204 N HA 0.043 4.781 4.740 -0.003 0.000 0.275 204 N C 0.192 175.707 175.510 0.009 0.000 1.053 204 N CA -0.698 52.360 53.050 0.013 0.000 0.876 204 N CB 0.659 39.112 38.487 -0.056 0.000 1.284 204 N HN -0.025 nan 8.380 nan 0.000 0.518 205 F N 2.274 122.288 119.950 0.106 0.000 2.408 205 F HA 0.158 4.684 4.527 -0.003 0.000 0.300 205 F C 1.382 177.355 175.800 0.288 0.000 1.090 205 F CA 0.856 58.966 58.000 0.184 0.000 1.427 205 F CB -0.247 38.822 39.000 0.113 0.000 1.070 205 F HN 0.422 nan 8.300 nan 0.000 0.549 206 A N -0.637 121.685 122.820 -0.830 0.000 2.275 206 A HA 0.050 4.368 4.320 -0.003 0.000 0.212 206 A C 0.466 177.959 177.584 -0.152 0.000 1.201 206 A CA 0.295 51.994 52.037 -0.564 0.000 0.843 206 A CB -0.493 18.012 19.000 -0.824 0.000 0.873 206 A HN 0.324 nan 8.150 nan 0.000 0.492 207 D N -0.743 119.614 120.400 -0.072 0.000 2.479 207 D HA 0.157 4.795 4.640 -0.003 0.000 0.218 207 D C 0.421 176.785 176.300 0.107 0.000 1.131 207 D CA -0.597 53.410 54.000 0.011 0.000 0.916 207 D CB 0.028 40.817 40.800 -0.018 0.000 1.022 207 D HN 0.295 nan 8.370 nan 0.000 0.515 208 Y N 3.038 123.345 120.300 0.011 0.000 2.293 208 Y HA -0.145 4.403 4.550 -0.003 0.000 0.291 208 Y C 1.625 177.553 175.900 0.047 0.000 1.137 208 Y CA 1.660 59.785 58.100 0.042 0.000 1.202 208 Y CB -0.070 38.403 38.460 0.022 0.000 0.990 208 Y HN 0.432 nan 8.280 nan 0.000 0.537 209 D N -0.121 120.250 120.400 -0.048 0.000 2.104 209 D HA -0.251 4.387 4.640 -0.003 0.000 0.194 209 D C 2.198 178.422 176.300 -0.126 0.000 0.994 209 D CA 1.897 55.829 54.000 -0.114 0.000 0.830 209 D CB -0.305 40.473 40.800 -0.037 0.000 0.959 209 D HN 0.560 nan 8.370 nan 0.000 0.452 210 E N -0.388 119.774 120.200 -0.065 0.000 2.051 210 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 210 E C 2.359 178.920 176.600 -0.065 0.000 0.991 210 E CA 0.961 57.332 56.400 -0.049 0.000 0.799 210 E CB -0.154 29.537 29.700 -0.014 0.000 0.748 210 E HN 0.431 nan 8.360 nan 0.000 0.449 211 I N 0.893 121.431 120.570 -0.053 0.000 2.179 211 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 211 I C 2.771 178.790 176.117 -0.163 0.000 1.088 211 I CA 1.262 62.547 61.300 -0.025 0.000 1.357 211 I CB -0.260 37.835 38.000 0.159 0.000 1.051 211 I HN 0.091 nan 8.210 nan 0.000 0.409 212 K N 1.090 121.260 120.400 -0.383 0.000 2.026 212 K HA -0.204 4.114 4.320 -0.003 0.000 0.208 212 K C 1.992 178.503 176.600 -0.148 0.000 1.048 212 K CA 1.578 57.679 56.287 -0.310 0.000 0.929 212 K CB -0.005 32.159 32.500 -0.559 0.000 0.713 212 K HN 0.301 nan 8.250 nan 0.000 0.439 213 E N -0.454 119.664 120.200 -0.136 0.000 2.110 213 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 213 E C 1.895 178.448 176.600 -0.078 0.000 0.988 213 E CA 1.736 58.089 56.400 -0.078 0.000 0.804 213 E CB -0.010 29.652 29.700 -0.063 0.000 0.745 213 E HN 0.355 nan 8.360 nan 0.000 0.458 214 T N 1.206 115.707 114.554 -0.089 0.000 2.777 214 T HA -0.088 4.260 4.350 -0.003 0.000 0.266 214 T C 1.990 176.622 174.700 -0.112 0.000 1.040 214 T CA 0.777 62.831 62.100 -0.077 0.000 1.141 214 T CB -0.157 68.678 68.868 -0.054 0.000 0.868 214 T HN 0.094 nan 8.240 nan 0.000 0.444 215 I N 1.097 121.549 120.570 -0.196 0.000 2.163 215 I HA -0.195 3.973 4.170 -0.003 0.000 0.243 215 I C 2.604 178.561 176.117 -0.266 0.000 1.085 215 I CA 1.478 62.579 61.300 -0.331 0.000 1.347 215 I CB -0.385 37.167 38.000 -0.747 0.000 1.044 215 I HN 0.310 nan 8.210 nan 0.000 0.408 216 E N 0.583 120.675 120.200 -0.179 0.000 2.110 216 E HA -0.272 4.076 4.350 -0.003 0.000 0.193 216 E C 2.141 178.722 176.600 -0.033 0.000 0.988 216 E CA 1.123 57.496 56.400 -0.044 0.000 0.804 216 E CB -0.063 29.662 29.700 0.040 0.000 0.745 216 E HN 0.343 nan 8.360 nan 0.000 0.458 217 K N 0.788 121.162 120.400 -0.043 0.000 2.097 217 K HA -0.165 4.153 4.320 -0.003 0.000 0.205 217 K C 1.931 178.515 176.600 -0.028 0.000 1.050 217 K CA 1.083 57.353 56.287 -0.028 0.000 0.938 217 K CB 0.228 32.711 32.500 -0.028 0.000 0.718 217 K HN -0.048 nan 8.250 nan 0.000 0.442 218 E N 0.744 120.917 120.200 -0.044 0.000 2.150 218 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 218 E C 2.047 178.631 176.600 -0.027 0.000 0.985 218 E CA 0.801 57.180 56.400 -0.034 0.000 0.814 218 E CB -0.061 29.613 29.700 -0.044 0.000 0.752 218 E HN 0.373 nan 8.360 nan 0.000 0.466 219 L N 0.616 121.818 121.223 -0.035 0.000 2.056 219 L HA -0.192 4.147 4.340 -0.003 0.000 0.207 219 L C 2.531 179.405 176.870 0.005 0.000 1.078 219 L CA 1.078 55.913 54.840 -0.009 0.000 0.749 219 L CB -0.310 41.753 42.059 0.008 0.000 0.901 219 L HN 0.037 nan 8.230 nan 0.000 0.433 220 K N 0.632 121.034 120.400 0.004 0.000 1.991 220 K HA -0.140 4.178 4.320 -0.003 0.000 0.212 220 K C 1.972 178.575 176.600 0.005 0.000 1.049 220 K CA 1.735 58.026 56.287 0.007 0.000 0.932 220 K CB -1.011 31.492 32.500 0.005 0.000 0.717 220 K HN 0.218 nan 8.250 nan 0.000 0.441 221 G N 1.671 110.472 108.800 0.001 0.000 2.503 221 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.221 221 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.221 221 G C 0.637 175.540 174.900 0.005 0.000 1.131 221 G CA 0.860 45.961 45.100 0.002 0.000 0.756 221 G HN 0.189 nan 8.290 nan 0.000 0.572 222 K N 0.000 120.403 120.400 0.005 0.000 2.780 222 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 222 K CA 0.000 56.292 56.287 0.009 0.000 0.838 222 K CB 0.000 32.506 32.500 0.009 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543