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 1hvy_1_B DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKMEMAV 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.313 177.300 0.022 0.000 1.155 26 P CA 0.000 63.110 63.100 0.017 0.000 0.800 26 P CB 0.000 31.712 31.700 0.020 0.000 0.726 27 P HA 0.158 nan 4.420 nan 0.000 0.272 27 P C -0.523 176.828 177.300 0.085 0.000 1.223 27 P CA -0.109 63.023 63.100 0.054 0.000 0.784 27 P CB 0.504 32.232 31.700 0.047 0.000 0.923 28 H N 0.556 119.625 119.070 -0.002 0.000 3.046 28 H HA 0.059 5.097 4.556 0.802 0.000 0.303 28 H C 1.704 177.050 175.328 0.029 0.000 1.002 28 H CA 0.899 56.928 56.048 -0.033 0.000 1.460 28 H CB 0.816 30.515 29.762 -0.105 0.000 1.493 28 H HN 0.681 nan 8.280 nan 0.000 0.559 29 G N 3.790 112.824 108.800 0.390 0.000 2.462 29 G HA2 -0.285 4.157 3.960 0.804 0.000 0.220 29 G HA3 -0.285 4.157 3.960 0.804 0.000 0.220 29 G C 1.345 176.610 174.900 0.609 0.000 1.121 29 G CA 0.752 46.149 45.100 0.495 0.000 0.758 29 G HN 0.754 nan 8.290 nan 0.000 0.559 30 E N -0.079 120.457 120.200 0.561 0.000 2.268 30 E HA 0.012 4.845 4.350 0.804 0.000 0.195 30 E C 2.289 179.027 176.600 0.229 0.000 0.995 30 E CA 0.093 56.700 56.400 0.345 0.000 0.836 30 E CB -0.179 29.395 29.700 -0.210 0.000 0.763 30 E HN 0.482 nan 8.360 nan 0.000 0.491 31 L N 0.519 121.820 121.223 0.129 0.000 2.275 31 L HA -0.186 4.636 4.340 0.804 0.000 0.215 31 L C 2.431 179.370 176.870 0.115 0.000 1.119 31 L CA 0.946 55.837 54.840 0.084 0.000 0.790 31 L CB -0.310 41.780 42.059 0.052 0.000 0.919 31 L HN 0.236 nan 8.230 nan 0.000 0.443 32 Q N -0.913 118.984 119.800 0.162 0.000 2.079 32 Q HA -0.249 4.573 4.340 0.804 0.000 0.200 32 Q C 2.093 178.203 176.000 0.183 0.000 0.974 32 Q CA 1.912 57.778 55.803 0.105 0.000 0.840 32 Q CB -0.298 28.436 28.738 -0.007 0.000 0.898 32 Q HN 0.512 nan 8.270 nan 0.000 0.430 33 Y N 1.296 121.742 120.300 0.243 0.000 2.200 33 Y HA -0.173 4.856 4.550 0.798 0.000 0.290 33 Y C 1.822 177.809 175.900 0.145 0.000 1.137 33 Y CA 1.213 59.462 58.100 0.249 0.000 1.163 33 Y CB -0.096 38.548 38.460 0.307 0.000 0.988 33 Y HN -0.018 nan 8.280 nan 0.000 0.518 34 L N -0.252 121.024 121.223 0.088 0.000 2.083 34 L HA -0.156 4.666 4.340 0.804 0.000 0.209 34 L C 2.689 179.510 176.870 -0.080 0.000 1.083 34 L CA 1.244 56.062 54.840 -0.038 0.000 0.752 34 L CB -1.146 40.944 42.059 0.052 0.000 0.899 34 L HN 0.441 nan 8.230 nan 0.000 0.433 35 G N -0.912 107.871 108.800 -0.029 0.000 2.422 35 G HA2 -0.215 4.227 3.960 0.804 0.000 0.218 35 G HA3 -0.215 4.227 3.960 0.804 0.000 0.218 35 G C 1.506 176.385 174.900 -0.034 0.000 1.140 35 G CA 0.189 45.274 45.100 -0.025 0.000 0.775 35 G HN 0.398 nan 8.290 nan 0.000 0.545 36 Q N -0.385 119.372 119.800 -0.071 0.000 2.172 36 Q HA 0.035 4.857 4.340 0.804 0.000 0.200 36 Q C 2.496 178.447 176.000 -0.083 0.000 0.964 36 Q CA 0.478 56.247 55.803 -0.056 0.000 0.855 36 Q CB -0.052 28.651 28.738 -0.060 0.000 0.918 36 Q HN 0.377 nan 8.270 nan 0.000 0.444 37 I N 0.904 121.349 120.570 -0.208 0.000 2.286 37 I HA -0.216 4.436 4.170 0.804 0.000 0.245 37 I C 2.319 178.393 176.117 -0.070 0.000 1.104 37 I CA 1.260 62.452 61.300 -0.180 0.000 1.397 37 I CB -1.036 36.806 38.000 -0.264 0.000 1.072 37 I HN 0.287 nan 8.210 nan 0.000 0.417 38 Q N -0.154 119.620 119.800 -0.044 0.000 2.061 38 Q HA -0.269 4.554 4.340 0.804 0.000 0.204 38 Q C 2.270 178.287 176.000 0.030 0.000 0.984 38 Q CA 1.879 57.680 55.803 -0.004 0.000 0.846 38 Q CB -0.702 28.040 28.738 0.006 0.000 0.902 38 Q HN 0.563 nan 8.270 nan 0.000 0.421 39 H N 0.778 119.817 119.070 -0.051 0.000 2.290 39 H HA -0.062 4.975 4.556 0.802 0.000 0.298 39 H C 2.022 177.331 175.328 -0.032 0.000 1.087 39 H CA 1.867 57.891 56.048 -0.039 0.000 1.291 39 H CB -0.340 29.396 29.762 -0.043 0.000 1.369 39 H HN 0.138 nan 8.280 nan 0.000 0.492 40 I N -0.170 120.349 120.570 -0.083 0.000 2.226 40 I HA -0.268 4.384 4.170 0.804 0.000 0.245 40 I C 2.330 178.381 176.117 -0.110 0.000 1.100 40 I CA 1.044 62.267 61.300 -0.128 0.000 1.374 40 I CB -0.249 37.721 38.000 -0.049 0.000 1.057 40 I HN 0.270 nan 8.210 nan 0.000 0.413 41 L N 0.063 121.245 121.223 -0.068 0.000 2.093 41 L HA -0.115 4.707 4.340 0.804 0.000 0.208 41 L C 1.624 178.460 176.870 -0.057 0.000 1.085 41 L CA 1.009 55.822 54.840 -0.046 0.000 0.755 41 L CB -0.345 41.700 42.059 -0.023 0.000 0.904 41 L HN 0.201 nan 8.230 nan 0.000 0.435 45 V N 2.052 121.935 119.914 -0.051 0.000 2.481 45 V HA 0.471 5.073 4.120 0.804 0.000 0.286 45 V C 0.757 176.832 176.094 -0.031 0.000 1.042 45 V CA -0.952 61.327 62.300 -0.035 0.000 0.928 45 V CB 1.569 33.378 31.823 -0.024 0.000 0.986 45 V HN 0.683 nan 8.190 nan 0.000 0.462 46 R N 3.698 124.181 120.500 -0.028 0.000 2.446 46 R HA 0.172 4.994 4.340 0.804 0.000 0.314 46 R C -0.141 176.141 176.300 -0.029 0.000 1.003 46 R CA 0.199 56.283 56.100 -0.026 0.000 1.018 46 R CB 0.183 30.472 30.300 -0.018 0.000 0.945 46 R HN 0.610 nan 8.270 nan 0.000 0.419 47 K N 3.247 123.624 120.400 -0.038 0.000 2.507 47 K HA 0.137 4.939 4.320 0.804 0.000 0.252 47 K C -0.970 175.600 176.600 -0.050 0.000 0.943 47 K CA -0.743 55.517 56.287 -0.045 0.000 0.808 47 K CB 1.203 33.669 32.500 -0.056 0.000 1.142 47 K HN 0.331 nan 8.250 nan 0.000 0.426 48 D N 2.223 122.603 120.400 -0.033 0.000 2.362 48 D HA 0.034 5.156 4.640 0.804 0.000 0.238 48 D C -0.146 176.137 176.300 -0.028 0.000 1.212 48 D CA 0.829 54.818 54.000 -0.018 0.000 0.902 48 D CB 0.661 41.455 40.800 -0.009 0.000 1.180 48 D HN 0.671 nan 8.370 nan 0.000 0.445 49 D N -1.716 118.684 120.400 -0.000 0.000 2.615 49 D HA 0.107 5.229 4.640 0.804 0.000 0.267 49 D C 0.592 176.917 176.300 0.042 0.000 1.236 49 D CA -0.707 53.295 54.000 0.004 0.000 0.839 49 D CB 1.321 42.117 40.800 -0.007 0.000 1.380 49 D HN 0.299 nan 8.370 nan 0.000 0.433 50 R N -0.336 120.195 120.500 0.052 0.000 2.133 50 R HA -0.191 4.631 4.340 0.804 0.000 0.247 50 R C 1.880 178.225 176.300 0.076 0.000 1.151 50 R CA 2.825 58.965 56.100 0.067 0.000 0.971 50 R CB -0.656 29.699 30.300 0.091 0.000 0.866 50 R HN 0.668 nan 8.270 nan 0.000 0.447 51 T N -3.782 110.831 114.554 0.098 0.000 3.023 51 T HA 0.120 4.952 4.350 0.804 0.000 0.266 51 T C 1.447 176.178 174.700 0.051 0.000 1.093 51 T CA 0.899 63.042 62.100 0.071 0.000 1.129 51 T CB 0.147 69.031 68.868 0.027 0.000 0.899 51 T HN 0.506 nan 8.240 nan 0.000 0.491 52 G N 0.280 109.117 108.800 0.062 0.000 2.179 52 G HA2 -0.306 4.136 3.960 0.804 0.000 0.260 52 G HA3 -0.306 4.136 3.960 0.804 0.000 0.260 52 G C 0.917 175.847 174.900 0.051 0.000 0.977 52 G CA 0.648 45.775 45.100 0.045 0.000 0.641 52 G HN 0.562 nan 8.290 nan 0.000 0.533 53 T N 0.326 114.928 114.554 0.080 0.000 2.985 53 T HA 0.414 5.246 4.350 0.804 0.000 0.266 53 T C 1.665 176.436 174.700 0.120 0.000 1.076 53 T CA 1.742 63.896 62.100 0.091 0.000 1.135 53 T CB -0.161 68.759 68.868 0.087 0.000 0.890 53 T HN 2.216 nan 8.240 nan 0.000 0.480 54 G N 1.477 110.352 108.800 0.125 0.000 2.721 54 G HA2 0.107 4.550 3.960 0.804 0.000 0.686 54 G HA3 0.107 4.550 3.960 0.804 0.000 0.686 54 G C -0.204 174.719 174.900 0.039 0.000 1.236 54 G CA -0.515 44.620 45.100 0.059 0.000 0.786 54 G HN 0.817 nan 8.290 nan 0.000 0.616 55 T N -1.577 112.947 114.554 -0.050 0.000 2.812 55 T HA 0.753 5.586 4.350 0.804 0.000 0.294 55 T C -1.100 173.560 174.700 -0.068 0.000 1.159 55 T CA -0.981 61.047 62.100 -0.120 0.000 1.008 55 T CB 2.140 70.837 68.868 -0.285 0.000 1.289 55 T HN 1.280 nan 8.240 nan 0.000 0.514 56 L N 1.980 123.170 121.223 -0.056 0.000 2.305 56 L HA 0.776 5.599 4.340 0.804 0.000 0.284 56 L C 0.011 176.871 176.870 -0.018 0.000 1.013 56 L CA 0.004 54.822 54.840 -0.035 0.000 0.819 56 L CB 1.495 43.535 42.059 -0.030 0.000 1.227 56 L HN 0.987 nan 8.230 nan 0.000 0.417 57 S N 2.982 118.675 115.700 -0.011 0.000 2.570 57 S HA 0.930 5.883 4.470 0.804 0.000 0.286 57 S C -1.389 173.232 174.600 0.034 0.000 1.099 57 S CA -0.476 57.743 58.200 0.031 0.000 0.913 57 S CB 1.625 64.842 63.200 0.029 0.000 1.085 57 S HN 0.253 nan 8.310 nan 0.000 0.480 58 V N 3.851 123.812 119.914 0.079 0.000 2.760 58 V HA 0.510 5.112 4.120 0.804 0.000 0.309 58 V C -1.193 175.009 176.094 0.180 0.000 1.077 58 V CA -0.740 61.621 62.300 0.102 0.000 0.910 58 V CB 1.784 33.660 31.823 0.087 0.000 1.008 58 V HN 0.895 nan 8.190 nan 0.000 0.424 59 F N 3.713 123.675 119.950 0.019 0.000 2.404 59 F HA 0.718 5.750 4.527 0.842 0.000 0.354 59 F C 0.591 176.394 175.800 0.004 0.000 1.122 59 F CA 0.601 58.608 58.000 0.012 0.000 1.080 59 F CB 1.250 40.258 39.000 0.013 0.000 1.131 59 F HN 0.839 nan 8.300 nan 0.000 0.471 60 G N 7.193 115.653 108.800 -0.566 0.000 3.391 60 G HA2 -0.091 4.351 3.960 0.804 0.000 0.683 60 G HA3 -0.091 4.351 3.960 0.804 0.000 0.683 60 G C -1.301 173.448 174.900 -0.253 0.000 1.071 60 G CA -0.492 44.312 45.100 -0.494 0.000 0.904 60 G HN 0.719 nan 8.290 nan 0.000 0.452 61 M N 1.301 120.744 119.600 -0.262 0.000 2.569 61 M HA 0.678 5.640 4.480 0.804 0.000 0.279 61 M C -0.469 175.686 176.300 -0.241 0.000 1.253 61 M CA -0.831 54.348 55.300 -0.201 0.000 0.867 61 M CB 2.891 35.401 32.600 -0.150 0.000 1.727 61 M HN 0.635 nan 8.290 nan 0.000 0.467 62 Q N 0.836 120.516 119.800 -0.200 0.000 2.353 62 Q HA 0.835 5.657 4.340 0.804 0.000 0.275 62 Q C -2.280 173.613 176.000 -0.178 0.000 1.029 62 Q CA -0.540 55.135 55.803 -0.213 0.000 0.848 62 Q CB 3.167 31.785 28.738 -0.199 0.000 1.390 62 Q HN 0.893 nan 8.270 nan 0.000 0.401 63 A N 2.831 125.539 122.820 -0.187 0.000 2.515 63 A HA 0.772 5.575 4.320 0.804 0.000 0.298 63 A C -1.693 175.655 177.584 -0.393 0.000 1.059 63 A CA -0.678 51.195 52.037 -0.273 0.000 0.698 63 A CB 2.018 20.878 19.000 -0.233 0.000 1.289 63 A HN 0.682 nan 8.150 nan 0.000 0.404 64 R N 1.489 121.709 120.500 -0.467 0.000 2.360 64 R HA 0.556 5.378 4.340 0.804 0.000 0.318 64 R C -1.987 174.077 176.300 -0.394 0.000 0.950 64 R CA -0.306 55.586 56.100 -0.347 0.000 0.837 64 R CB 0.704 30.884 30.300 -0.200 0.000 1.165 64 R HN 0.688 nan 8.270 nan 0.000 0.458 65 Y N 1.944 122.273 120.300 0.047 0.000 2.342 65 Y HA 0.214 5.241 4.550 0.795 0.000 0.338 65 Y C 0.648 176.598 175.900 0.085 0.000 0.965 65 Y CA -0.314 57.853 58.100 0.112 0.000 1.159 65 Y CB 2.002 40.558 38.460 0.161 0.000 1.157 65 Y HN 0.490 nan 8.280 nan 0.000 0.486 66 S N 3.707 119.526 115.700 0.198 0.000 2.562 66 S HA 0.239 5.192 4.470 0.804 0.000 0.281 66 S C 0.465 175.137 174.600 0.119 0.000 1.333 66 S CA -0.269 58.011 58.200 0.134 0.000 1.052 66 S CB 0.257 63.527 63.200 0.117 0.000 0.884 66 S HN 0.771 nan 8.310 nan 0.000 0.506 67 L N 4.418 125.696 121.223 0.091 0.000 2.959 67 L HA 0.312 5.134 4.340 0.804 0.000 0.259 67 L C 0.510 177.423 176.870 0.073 0.000 1.185 67 L CA -0.127 54.763 54.840 0.083 0.000 0.998 67 L CB 0.062 42.127 42.059 0.011 0.000 1.337 67 L HN 0.495 nan 8.230 nan 0.000 0.555 68 R N 1.535 122.081 120.500 0.077 0.000 2.220 68 R HA 0.127 4.949 4.340 0.804 0.000 0.340 68 R C -0.380 175.986 176.300 0.110 0.000 1.076 68 R CA -0.314 55.828 56.100 0.071 0.000 0.920 68 R CB 0.241 30.573 30.300 0.054 0.000 1.062 68 R HN 0.096 nan 8.270 nan 0.000 0.469 69 D N 1.695 122.181 120.400 0.142 0.000 2.945 69 D HA -0.192 4.930 4.640 0.804 0.000 0.225 69 D C -0.291 176.106 176.300 0.161 0.000 1.158 69 D CA 1.828 55.917 54.000 0.148 0.000 0.805 69 D CB -0.590 40.269 40.800 0.098 0.000 1.098 69 D HN 0.841 nan 8.370 nan 0.000 0.426 70 E N -1.143 119.182 120.200 0.210 0.000 2.388 70 E HA 0.515 5.347 4.350 0.804 0.000 0.280 70 E C -1.532 175.183 176.600 0.191 0.000 1.019 70 E CA -0.973 55.540 56.400 0.189 0.000 0.806 70 E CB 1.198 31.011 29.700 0.189 0.000 1.246 70 E HN -0.057 nan 8.360 nan 0.000 0.443 71 F N 2.855 122.746 119.950 -0.098 0.000 2.477 71 F HA 0.425 5.438 4.527 0.809 0.000 0.335 71 F C -2.185 173.247 175.800 -0.615 0.000 1.130 71 F CA -2.531 55.299 58.000 -0.283 0.000 0.948 71 F CB 2.221 40.960 39.000 -0.436 0.000 1.154 71 F HN 0.243 nan 8.300 nan 0.000 0.439 72 P HA -0.008 nan 4.420 nan 0.000 0.237 72 P C -0.664 176.052 177.300 -0.972 0.000 1.701 72 P CA 0.192 62.345 63.100 -1.578 0.000 0.955 72 P CB -0.004 31.088 31.700 -1.012 0.000 1.937 73 L N 2.548 123.457 121.223 -0.523 0.000 2.264 73 L HA 0.227 5.049 4.340 0.804 0.000 0.287 73 L C 0.346 177.375 176.870 0.265 0.000 1.039 73 L CA -0.849 53.922 54.840 -0.115 0.000 0.829 73 L CB 0.321 42.233 42.059 -0.245 0.000 1.211 73 L HN 0.043 nan 8.230 nan 0.000 0.427 74 L N 3.846 125.214 121.223 0.241 0.000 2.581 74 L HA -0.052 4.770 4.340 0.804 0.000 0.299 74 L C 1.355 178.487 176.870 0.437 0.000 1.261 74 L CA 0.952 56.007 54.840 0.359 0.000 0.866 74 L CB -0.013 42.089 42.059 0.072 0.000 1.113 74 L HN 0.831 nan 8.230 nan 0.000 0.514 75 T N -4.644 110.099 114.554 0.315 0.000 2.969 75 T HA -0.050 4.782 4.350 0.804 0.000 0.250 75 T C 1.441 176.257 174.700 0.193 0.000 1.021 75 T CA 0.381 62.609 62.100 0.215 0.000 1.003 75 T CB -0.085 68.872 68.868 0.150 0.000 1.040 75 T HN 0.731 nan 8.240 nan 0.000 0.492 76 T N -0.388 114.253 114.554 0.145 0.000 3.155 76 T HA 0.176 5.009 4.350 0.804 0.000 0.264 76 T C 0.398 175.151 174.700 0.087 0.000 1.160 76 T CA 0.233 62.380 62.100 0.077 0.000 1.075 76 T CB -0.326 68.541 68.868 -0.002 0.000 0.921 76 T HN 0.560 nan 8.240 nan 0.000 0.533 77 K N 0.431 120.910 120.400 0.133 0.000 2.569 77 K HA 0.297 5.100 4.320 0.804 0.000 0.259 77 K C -1.340 175.355 176.600 0.159 0.000 0.932 77 K CA -0.808 55.551 56.287 0.121 0.000 0.833 77 K CB 1.869 34.429 32.500 0.100 0.000 1.340 77 K HN 0.068 nan 8.250 nan 0.000 0.429 78 R N 3.522 124.107 120.500 0.142 0.000 2.351 78 R HA 0.174 4.996 4.340 0.804 0.000 0.318 78 R C -0.844 175.627 176.300 0.286 0.000 1.055 78 R CA -0.266 55.962 56.100 0.215 0.000 0.968 78 R CB 0.401 30.788 30.300 0.145 0.000 0.974 78 R HN 0.273 nan 8.270 nan 0.000 0.439 79 V N 6.532 126.679 119.914 0.388 0.000 2.498 79 V HA 0.063 4.665 4.120 0.804 0.000 0.279 79 V C 0.361 176.677 176.094 0.369 0.000 1.048 79 V CA -0.524 61.964 62.300 0.313 0.000 0.967 79 V CB 0.831 32.778 31.823 0.207 0.000 0.988 79 V HN 0.630 nan 8.190 nan 0.000 0.473 80 F N 6.098 126.178 119.950 0.215 0.000 2.636 80 F HA 0.016 5.024 4.527 0.803 0.000 0.338 80 F C 1.086 176.948 175.800 0.104 0.000 1.305 80 F CA -0.646 57.471 58.000 0.195 0.000 1.138 80 F CB -0.450 38.692 39.000 0.238 0.000 1.579 80 F HN 0.808 nan 8.300 nan 0.000 0.679 81 W N 4.659 125.854 121.300 -0.176 0.000 2.342 81 W HA -0.269 4.871 4.660 0.800 0.000 0.297 81 W C 1.840 178.026 176.519 -0.556 0.000 1.213 81 W CA 1.752 58.850 57.345 -0.412 0.000 1.251 81 W CB -0.065 29.174 29.460 -0.368 0.000 1.136 81 W HN 0.496 nan 8.180 nan 0.000 0.526 82 K N 0.415 120.401 120.400 -0.691 0.000 2.063 82 K HA -0.152 4.650 4.320 0.804 0.000 0.208 82 K C 2.251 178.218 176.600 -1.055 0.000 1.048 82 K CA 2.052 57.852 56.287 -0.812 0.000 0.928 82 K CB -0.854 31.340 32.500 -0.511 0.000 0.713 82 K HN 0.155 nan 8.250 nan 0.000 0.442 83 G N 0.647 108.490 108.800 -1.594 0.000 2.421 83 G HA2 -0.215 4.227 3.960 0.804 0.000 0.216 83 G HA3 -0.215 4.227 3.960 0.804 0.000 0.216 83 G C 1.499 176.114 174.900 -0.475 0.000 1.171 83 G CA 0.971 45.566 45.100 -0.841 0.000 0.775 83 G HN 0.203 nan 8.290 nan 0.000 0.543 84 V N 0.859 120.191 119.914 -0.970 0.000 2.255 84 V HA -0.176 4.427 4.120 0.804 0.000 0.247 84 V C 2.694 178.219 176.094 -0.948 0.000 1.051 84 V CA 1.811 63.400 62.300 -1.186 0.000 1.018 84 V CB -0.637 30.396 31.823 -1.316 0.000 0.641 84 V HN 0.359 nan 8.190 nan 0.000 0.445 85 L N 0.193 120.661 121.223 -1.258 0.000 2.012 85 L HA -0.151 4.672 4.340 0.804 0.000 0.210 85 L C 2.490 178.991 176.870 -0.616 0.000 1.073 85 L CA 1.981 56.182 54.840 -1.065 0.000 0.748 85 L CB -0.904 40.423 42.059 -1.220 0.000 0.891 85 L HN 0.306 nan 8.230 nan 0.000 0.431 86 E N -0.329 119.560 120.200 -0.519 0.000 2.106 86 E HA -0.247 4.586 4.350 0.804 0.000 0.192 86 E C 2.071 178.523 176.600 -0.247 0.000 0.984 86 E CA 1.199 57.411 56.400 -0.314 0.000 0.806 86 E CB -0.169 29.357 29.700 -0.290 0.000 0.750 86 E HN 0.674 nan 8.360 nan 0.000 0.458 87 E N 0.540 120.554 120.200 -0.311 0.000 2.051 87 E HA -0.190 4.642 4.350 0.804 0.000 0.192 87 E C 2.181 178.516 176.600 -0.443 0.000 0.991 87 E CA 0.693 56.894 56.400 -0.331 0.000 0.799 87 E CB -0.017 29.541 29.700 -0.237 0.000 0.748 87 E HN 0.056 nan 8.360 nan 0.000 0.449 88 L N 1.114 122.143 121.223 -0.323 0.000 2.017 88 L HA -0.176 4.646 4.340 0.804 0.000 0.208 88 L C 2.241 179.120 176.870 0.014 0.000 1.073 88 L CA 1.532 56.313 54.840 -0.099 0.000 0.745 88 L CB -0.533 41.423 42.059 -0.171 0.000 0.894 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 L N -2.162 119.028 121.223 -0.055 0.000 2.042 89 L HA -0.256 4.566 4.340 0.804 0.000 0.210 89 L C 2.412 179.369 176.870 0.144 0.000 1.076 89 L CA 1.698 56.569 54.840 0.051 0.000 0.749 89 L CB -0.912 41.158 42.059 0.018 0.000 0.893 89 L HN 0.508 nan 8.230 nan 0.000 0.432 90 W N 0.803 122.035 121.300 -0.113 0.000 2.335 90 W HA -0.243 4.897 4.660 0.801 0.000 0.311 90 W C 2.306 178.844 176.519 0.031 0.000 1.213 90 W CA 1.367 58.662 57.345 -0.084 0.000 1.274 90 W CB -0.405 28.934 29.460 -0.200 0.000 1.148 90 W HN -0.021 nan 8.180 nan 0.000 0.498 91 F N 0.549 120.493 119.950 -0.010 0.000 2.095 91 F HA -0.201 4.811 4.527 0.809 0.000 0.298 91 F C 2.371 178.114 175.800 -0.094 0.000 1.104 91 F CA 1.500 59.333 58.000 -0.278 0.000 1.232 91 F CB -1.562 37.217 39.000 -0.369 0.000 0.987 91 F HN -0.149 nan 8.300 nan 0.000 0.475 92 I N -0.127 120.618 120.570 0.292 0.000 2.335 92 I HA -0.329 4.323 4.170 0.804 0.000 0.251 92 I C 2.095 178.312 176.117 0.165 0.000 1.129 92 I CA 1.435 62.893 61.300 0.263 0.000 1.402 92 I CB -0.487 37.656 38.000 0.240 0.000 1.069 92 I HN 0.133 nan 8.210 nan 0.000 0.424 93 K N 0.568 121.038 120.400 0.117 0.000 2.439 93 K HA 0.045 4.847 4.320 0.804 0.000 0.197 93 K C 1.339 177.991 176.600 0.086 0.000 1.041 93 K CA 0.759 57.105 56.287 0.098 0.000 0.970 93 K CB 0.022 32.577 32.500 0.092 0.000 0.773 93 K HN 0.499 nan 8.250 nan 0.000 0.479 94 G N 1.719 110.539 108.800 0.034 0.000 2.136 94 G HA2 -0.267 4.175 3.960 0.804 0.000 0.242 94 G HA3 -0.267 4.175 3.960 0.804 0.000 0.242 94 G C 0.074 174.979 174.900 0.008 0.000 0.989 94 G CA 0.404 45.541 45.100 0.062 0.000 0.682 94 G HN 0.324 nan 8.290 nan 0.000 0.522 95 S N -0.136 115.430 115.700 -0.224 0.000 2.565 95 S HA 0.583 5.535 4.470 0.804 0.000 0.276 95 S C 1.422 175.685 174.600 -0.562 0.000 1.326 95 S CA 1.172 59.181 58.200 -0.317 0.000 1.045 95 S CB 0.877 63.857 63.200 -0.368 0.000 0.918 95 S HN 1.212 nan 8.310 nan 0.000 0.505 96 T N 0.835 115.273 114.554 -0.193 0.000 3.231 96 T HA 0.273 5.105 4.350 0.804 0.000 0.292 96 T C -0.120 174.648 174.700 0.113 0.000 1.001 96 T CA -0.614 61.397 62.100 -0.148 0.000 0.920 96 T CB -0.341 68.489 68.868 -0.063 0.000 1.140 96 T HN 0.459 nan 8.240 nan 0.000 0.525 97 N N 1.473 120.333 118.700 0.266 0.000 2.457 97 N HA 0.564 5.786 4.740 0.804 0.000 0.250 97 N C 1.187 176.979 175.510 0.470 0.000 0.982 97 N CA -0.159 53.079 53.050 0.312 0.000 0.941 97 N CB 1.512 40.135 38.487 0.226 0.000 1.120 97 N HN 0.240 nan 8.380 nan 0.000 0.505 98 A N 4.563 127.568 122.820 0.308 0.000 2.070 98 A HA -0.120 4.682 4.320 0.804 0.000 0.220 98 A C 1.941 179.542 177.584 0.028 0.000 1.159 98 A CA 1.090 53.206 52.037 0.131 0.000 0.656 98 A CB -0.175 18.895 19.000 0.116 0.000 0.800 98 A HN 0.643 nan 8.150 nan 0.000 0.453 99 K N 0.229 120.681 120.400 0.087 0.000 2.057 99 K HA -0.143 4.659 4.320 0.804 0.000 0.207 99 K C 1.680 178.302 176.600 0.036 0.000 1.049 99 K CA 1.570 57.887 56.287 0.050 0.000 0.931 99 K CB -0.399 32.140 32.500 0.066 0.000 0.714 99 K HN 0.711 nan 8.250 nan 0.000 0.440 100 E N 0.700 120.965 120.200 0.109 0.000 2.153 100 E HA -0.169 4.663 4.350 0.804 0.000 0.194 100 E C 1.963 178.551 176.600 -0.020 0.000 0.988 100 E CA 0.653 57.124 56.400 0.118 0.000 0.811 100 E CB -0.084 29.786 29.700 0.283 0.000 0.746 100 E HN 0.047 nan 8.360 nan 0.000 0.466 101 L N 0.356 121.411 121.223 -0.281 0.000 2.131 101 L HA -0.008 4.814 4.340 0.804 0.000 0.206 101 L C 2.285 178.986 176.870 -0.283 0.000 1.087 101 L CA 1.426 55.938 54.840 -0.547 0.000 0.767 101 L CB -0.331 40.956 42.059 -1.287 0.000 0.917 101 L HN -0.090 nan 8.230 nan 0.000 0.441 102 S N -0.955 114.626 115.700 -0.198 0.000 2.419 102 S HA -0.149 4.803 4.470 0.804 0.000 0.233 102 S C 2.103 176.667 174.600 -0.061 0.000 1.016 102 S CA 1.294 59.430 58.200 -0.106 0.000 0.974 102 S CB -0.447 62.715 63.200 -0.064 0.000 0.786 102 S HN 0.774 nan 8.310 nan 0.000 0.492 103 S N 0.012 115.683 115.700 -0.048 0.000 2.515 103 S HA 0.154 5.106 4.470 0.804 0.000 0.231 103 S C 1.423 176.009 174.600 -0.023 0.000 0.987 103 S CA 0.206 58.395 58.200 -0.020 0.000 0.936 103 S CB -0.149 63.052 63.200 0.002 0.000 0.766 103 S HN 0.310 nan 8.310 nan 0.000 0.528 104 K N 0.744 121.114 120.400 -0.049 0.000 2.404 104 K HA 0.272 5.075 4.320 0.804 0.000 0.194 104 K C 1.327 177.907 176.600 -0.032 0.000 1.023 104 K CA 0.611 56.870 56.287 -0.048 0.000 1.094 104 K CB 0.017 32.466 32.500 -0.084 0.000 0.841 104 K HN 0.578 nan 8.250 nan 0.000 0.523 105 G N 0.945 109.734 108.800 -0.019 0.000 2.157 105 G HA2 -0.213 4.229 3.960 0.804 0.000 0.239 105 G HA3 -0.213 4.229 3.960 0.804 0.000 0.239 105 G C -0.074 174.870 174.900 0.074 0.000 0.982 105 G CA 0.025 45.139 45.100 0.023 0.000 0.650 105 G HN 0.093 nan 8.290 nan 0.000 0.527 106 V N 0.862 120.785 119.914 0.015 0.000 2.313 106 V HA 0.408 5.010 4.120 0.804 0.000 0.278 106 V C 0.814 176.882 176.094 -0.043 0.000 1.017 106 V CA -0.279 62.057 62.300 0.060 0.000 0.823 106 V CB 1.329 33.114 31.823 -0.064 0.000 1.010 106 V HN 0.345 nan 8.190 nan 0.000 0.443 107 K N 4.008 124.390 120.400 -0.029 0.000 2.410 107 K HA 0.240 5.042 4.320 0.804 0.000 0.200 107 K C 1.688 178.211 176.600 -0.128 0.000 1.023 107 K CA 0.076 56.315 56.287 -0.081 0.000 1.149 107 K CB 0.199 32.655 32.500 -0.075 0.000 0.859 107 K HN 0.829 nan 8.250 nan 0.000 0.514 108 I N -2.620 117.842 120.570 -0.179 0.000 2.315 108 I HA -0.190 4.462 4.170 0.804 0.000 0.251 108 I C 1.013 176.881 176.117 -0.416 0.000 1.125 108 I CA 1.458 62.544 61.300 -0.357 0.000 1.392 108 I CB -0.207 37.471 38.000 -0.537 0.000 1.065 108 I HN 0.193 nan 8.210 nan 0.000 0.424 109 W N 1.295 122.474 121.300 -0.202 0.000 3.127 109 W HA 0.167 5.305 4.660 0.797 0.000 0.344 109 W C 1.583 178.026 176.519 -0.127 0.000 1.151 109 W CA -0.561 56.695 57.345 -0.148 0.000 1.765 109 W CB 0.198 29.570 29.460 -0.147 0.000 1.085 109 W HN 0.054 nan 8.180 nan 0.000 0.596 110 D N 0.565 120.998 120.400 0.054 0.000 2.144 110 D HA -0.161 4.962 4.640 0.804 0.000 0.200 110 D C 2.257 178.561 176.300 0.006 0.000 0.978 110 D CA 1.625 55.641 54.000 0.026 0.000 0.833 110 D CB -0.672 40.120 40.800 -0.013 0.000 0.961 110 D HN 0.124 nan 8.370 nan 0.000 0.470 111 A N 1.341 124.132 122.820 -0.047 0.000 1.908 111 A HA -0.206 4.596 4.320 0.804 0.000 0.218 111 A C 1.949 179.416 177.584 -0.194 0.000 1.181 111 A CA 1.336 53.317 52.037 -0.093 0.000 0.627 111 A CB -0.568 18.350 19.000 -0.136 0.000 0.818 111 A HN 0.155 nan 8.150 nan 0.000 0.445 112 N N -0.290 118.269 118.700 -0.235 0.000 2.520 112 N HA -0.074 5.148 4.740 0.804 0.000 0.185 112 N C 1.314 176.790 175.510 -0.057 0.000 1.068 112 N CA 1.051 53.846 53.050 -0.425 0.000 0.911 112 N CB -0.082 38.367 38.487 -0.064 0.000 0.961 112 N HN 0.520 nan 8.380 nan 0.000 0.446 113 G N -0.648 108.183 108.800 0.053 0.000 3.324 113 G HA2 0.089 4.531 3.960 0.804 0.000 0.251 113 G HA3 0.089 4.531 3.960 0.804 0.000 0.251 113 G C 0.295 175.276 174.900 0.135 0.000 1.072 113 G CA -0.235 44.937 45.100 0.119 0.000 0.787 113 G HN 0.023 nan 8.290 nan 0.000 0.537 114 S N 0.038 115.824 115.700 0.144 0.000 2.576 114 S HA 0.157 5.109 4.470 0.804 0.000 0.272 114 S C 1.639 176.347 174.600 0.180 0.000 1.352 114 S CA -0.408 57.882 58.200 0.149 0.000 1.021 114 S CB 1.624 64.915 63.200 0.151 0.000 0.887 114 S HN 0.360 nan 8.310 nan 0.000 0.542 115 R N 1.550 122.127 120.500 0.128 0.000 2.073 115 R HA -0.090 4.732 4.340 0.804 0.000 0.234 115 R C 1.249 177.621 176.300 0.119 0.000 1.134 115 R CA 1.940 58.107 56.100 0.112 0.000 0.952 115 R CB -0.769 29.577 30.300 0.076 0.000 0.850 115 R HN 0.629 nan 8.270 nan 0.000 0.433 116 D N -0.486 119.985 120.400 0.118 0.000 2.097 116 D HA -0.173 4.949 4.640 0.804 0.000 0.195 116 D C 1.673 178.048 176.300 0.124 0.000 0.989 116 D CA 1.335 55.395 54.000 0.101 0.000 0.827 116 D CB -0.424 40.434 40.800 0.095 0.000 0.966 116 D HN 0.218 nan 8.370 nan 0.000 0.456 117 F N 1.109 121.096 119.950 0.062 0.000 2.134 117 F HA -0.094 4.914 4.527 0.802 0.000 0.299 117 F C 2.147 178.016 175.800 0.115 0.000 1.097 117 F CA 1.026 59.074 58.000 0.080 0.000 1.264 117 F CB -0.149 38.906 39.000 0.091 0.000 1.001 117 F HN -0.108 nan 8.300 nan 0.000 0.479 118 L N -0.240 121.168 121.223 0.309 0.000 2.083 118 L HA -0.223 4.599 4.340 0.804 0.000 0.209 118 L C 2.032 178.984 176.870 0.137 0.000 1.083 118 L CA 1.289 56.315 54.840 0.310 0.000 0.752 118 L CB -0.797 41.440 42.059 0.297 0.000 0.899 118 L HN 0.095 nan 8.230 nan 0.000 0.433 119 D N -0.388 120.042 120.400 0.051 0.000 2.144 119 D HA -0.140 4.982 4.640 0.804 0.000 0.200 119 D C 2.339 178.563 176.300 -0.126 0.000 0.978 119 D CA 1.645 55.630 54.000 -0.025 0.000 0.833 119 D CB -0.127 40.671 40.800 -0.003 0.000 0.961 119 D HN 0.310 nan 8.370 nan 0.000 0.470 120 S N -0.165 115.433 115.700 -0.170 0.000 2.537 120 S HA -0.059 4.893 4.470 0.804 0.000 0.240 120 S C 1.686 176.101 174.600 -0.308 0.000 0.981 120 S CA 0.504 58.563 58.200 -0.234 0.000 0.948 120 S CB -0.324 62.707 63.200 -0.282 0.000 0.759 120 S HN 0.260 nan 8.310 nan 0.000 0.531 121 L N -0.107 120.896 121.223 -0.366 0.000 2.858 121 L HA 0.430 5.253 4.340 0.804 0.000 0.251 121 L C 1.540 177.940 176.870 -0.784 0.000 1.149 121 L CA 0.211 54.751 54.840 -0.500 0.000 0.955 121 L CB 0.061 41.883 42.059 -0.395 0.000 1.289 121 L HN 0.501 nan 8.230 nan 0.000 0.542 122 G N 0.285 108.754 108.800 -0.553 0.000 2.130 122 G HA2 -0.279 4.163 3.960 0.804 0.000 0.216 122 G HA3 -0.279 4.163 3.960 0.804 0.000 0.216 122 G C -0.068 174.557 174.900 -0.459 0.000 0.999 122 G CA -0.402 44.413 45.100 -0.476 0.000 0.686 122 G HN 0.185 nan 8.290 nan 0.000 0.515 123 F N 1.706 121.641 119.950 -0.025 0.000 2.732 123 F HA 0.475 5.483 4.527 0.802 0.000 0.312 123 F C 1.612 177.415 175.800 0.006 0.000 1.240 123 F CA -0.235 57.764 58.000 -0.003 0.000 1.211 123 F CB 0.640 39.648 39.000 0.014 0.000 1.331 123 F HN 0.055 nan 8.300 nan 0.000 0.537 124 S N -0.409 115.352 115.700 0.102 0.000 2.406 124 S HA -0.142 4.810 4.470 0.804 0.000 0.228 124 S C 2.221 176.866 174.600 0.075 0.000 1.020 124 S CA 1.736 59.978 58.200 0.069 0.000 0.965 124 S CB -0.232 62.982 63.200 0.022 0.000 0.798 124 S HN 0.638 nan 8.310 nan 0.000 0.488 125 T N -0.246 114.359 114.554 0.085 0.000 3.129 125 T HA 0.146 4.978 4.350 0.804 0.000 0.251 125 T C 0.591 175.333 174.700 0.069 0.000 1.117 125 T CA -0.115 62.024 62.100 0.064 0.000 1.034 125 T CB -0.106 68.794 68.868 0.054 0.000 0.968 125 T HN 0.163 nan 8.240 nan 0.000 0.526 126 R N 1.765 122.327 120.500 0.103 0.000 2.308 126 R HA 0.187 5.009 4.340 0.804 0.000 0.305 126 R C -0.405 175.936 176.300 0.069 0.000 1.053 126 R CA -0.517 55.631 56.100 0.080 0.000 0.957 126 R CB 0.513 30.866 30.300 0.089 0.000 1.022 126 R HN 0.195 nan 8.270 nan 0.000 0.461 127 E N 2.665 122.892 120.200 0.045 0.000 2.398 127 E HA -0.082 4.750 4.350 0.804 0.000 0.263 127 E C -0.405 176.230 176.600 0.059 0.000 1.046 127 E CA 0.103 56.530 56.400 0.044 0.000 0.908 127 E CB 0.688 30.405 29.700 0.028 0.000 0.963 127 E HN 0.584 nan 8.360 nan 0.000 0.431 128 E N 0.067 120.305 120.200 0.063 0.000 2.452 128 E HA 0.079 4.911 4.350 0.804 0.000 0.261 128 E C 0.815 177.458 176.600 0.072 0.000 0.987 128 E CA 0.942 57.386 56.400 0.074 0.000 0.926 128 E CB 0.084 29.823 29.700 0.065 0.000 0.934 128 E HN 0.664 nan 8.360 nan 0.000 0.452 129 G N 4.049 112.900 108.800 0.085 0.000 2.213 129 G HA2 -0.257 4.186 3.960 0.804 0.000 0.236 129 G HA3 -0.257 4.186 3.960 0.804 0.000 0.236 129 G C 0.033 174.992 174.900 0.099 0.000 0.991 129 G CA 0.144 45.299 45.100 0.093 0.000 0.629 129 G HN 0.686 nan 8.290 nan 0.000 0.517 130 D N 1.177 121.621 120.400 0.074 0.000 2.402 130 D HA 0.412 5.534 4.640 0.804 0.000 0.235 130 D C 1.795 178.091 176.300 -0.006 0.000 1.226 130 D CA -0.337 53.694 54.000 0.052 0.000 0.918 130 D CB 0.099 40.923 40.800 0.040 0.000 1.043 130 D HN 0.292 nan 8.370 nan 0.000 0.506 131 L N 2.843 124.053 121.223 -0.022 0.000 2.610 131 L HA 0.191 5.013 4.340 0.804 0.000 0.232 131 L C 1.527 178.235 176.870 -0.270 0.000 1.149 131 L CA 0.258 55.033 54.840 -0.108 0.000 0.872 131 L CB -0.788 41.198 42.059 -0.123 0.000 0.992 131 L HN 0.590 nan 8.230 nan 0.000 0.447 132 G N 0.815 109.421 108.800 -0.322 0.000 2.728 132 G HA2 -0.190 4.252 3.960 0.804 0.000 0.294 132 G HA3 -0.190 4.252 3.960 0.804 0.000 0.294 132 G C -2.577 171.708 174.900 -1.025 0.000 1.342 132 G CA -0.569 44.143 45.100 -0.647 0.000 0.866 132 G HN 0.040 nan 8.290 nan 0.000 0.534 133 P HA 0.324 nan 4.420 nan 0.000 0.235 133 P C 0.811 177.797 177.300 -0.524 0.000 1.765 133 P CA 0.629 62.977 63.100 -1.252 0.000 1.034 133 P CB -0.348 30.613 31.700 -1.232 0.000 1.984 134 V N -0.799 118.833 119.914 -0.471 0.000 3.503 134 V HA 0.240 4.842 4.120 0.804 0.000 0.294 134 V C 1.550 177.395 176.094 -0.415 0.000 1.102 134 V CA -0.578 61.435 62.300 -0.478 0.000 0.979 134 V CB -0.769 30.725 31.823 -0.548 0.000 1.240 134 V HN 0.089 nan 8.190 nan 0.000 0.444 135 Y N 1.519 121.544 120.300 -0.458 0.000 1.924 135 Y HA -0.356 4.671 4.550 0.795 0.000 0.194 135 Y C 2.733 178.103 175.900 -0.883 0.000 1.165 135 Y CA 3.040 60.614 58.100 -0.877 0.000 0.921 135 Y CB -1.918 35.631 38.460 -1.518 0.000 0.739 135 Y HN 0.800 nan 8.280 nan 0.000 0.568 136 G N -1.291 107.191 108.800 -0.530 0.000 2.513 136 G HA2 -0.352 4.090 3.960 0.804 0.000 0.219 136 G HA3 -0.352 4.090 3.960 0.804 0.000 0.219 136 G C 1.616 176.472 174.900 -0.073 0.000 1.160 136 G CA 1.241 46.165 45.100 -0.294 0.000 0.767 136 G HN 0.441 nan 8.290 nan 0.000 0.571 137 F N 1.228 121.068 119.950 -0.183 0.000 2.134 137 F HA -0.060 4.949 4.527 0.803 0.000 0.299 137 F C 2.904 178.695 175.800 -0.015 0.000 1.097 137 F CA 1.863 59.822 58.000 -0.070 0.000 1.264 137 F CB -0.071 38.802 39.000 -0.210 0.000 1.001 137 F HN 0.090 nan 8.300 nan 0.000 0.479 138 Q N -0.552 119.221 119.800 -0.045 0.000 2.046 138 Q HA -0.192 4.630 4.340 0.804 0.000 0.200 138 Q C 2.164 178.320 176.000 0.260 0.000 0.975 138 Q CA 1.600 57.458 55.803 0.091 0.000 0.836 138 Q CB -1.130 27.752 28.738 0.241 0.000 0.896 138 Q HN 0.515 nan 8.270 nan 0.000 0.428 139 W N 1.273 122.569 121.300 -0.007 0.000 2.342 139 W HA -0.113 5.025 4.660 0.797 0.000 0.297 139 W C 1.939 178.395 176.519 -0.106 0.000 1.213 139 W CA 0.839 58.173 57.345 -0.017 0.000 1.251 139 W CB -0.240 29.216 29.460 -0.007 0.000 1.136 139 W HN 0.167 nan 8.180 nan 0.000 0.526 140 R N -1.875 118.619 120.500 -0.010 0.000 2.279 140 R HA 0.091 4.913 4.340 0.804 0.000 0.195 140 R C 0.494 176.384 176.300 -0.683 0.000 0.905 140 R CA 0.708 56.602 56.100 -0.344 0.000 1.044 140 R CB -0.502 29.517 30.300 -0.469 0.000 1.056 140 R HN 0.294 nan 8.270 nan 0.000 0.535 141 H N -1.035 117.886 119.070 -0.250 0.000 2.777 141 H HA 0.157 5.196 4.556 0.804 0.000 0.244 141 H C -0.530 174.502 175.328 -0.494 0.000 1.185 141 H CA -0.965 54.835 56.048 -0.413 0.000 0.945 141 H CB -0.311 29.035 29.762 -0.693 0.000 1.994 141 H HN -0.057 nan 8.280 nan 0.000 0.638 142 F N 2.360 122.133 119.950 -0.294 0.000 2.579 142 F HA 0.138 5.149 4.527 0.808 0.000 0.397 142 F C 1.528 177.263 175.800 -0.110 0.000 1.027 142 F CA 2.254 60.142 58.000 -0.186 0.000 1.217 142 F CB 0.426 39.391 39.000 -0.060 0.000 0.986 142 F HN 0.553 nan 8.300 nan 0.000 0.551 143 G N 3.292 111.706 108.800 -0.644 0.000 2.195 143 G HA2 -0.156 4.286 3.960 0.804 0.000 0.246 143 G HA3 -0.156 4.286 3.960 0.804 0.000 0.246 143 G C 0.236 175.074 174.900 -0.104 0.000 0.984 143 G CA -0.041 44.865 45.100 -0.323 0.000 0.633 143 G HN 1.343 nan 8.290 nan 0.000 0.525 144 A N -0.036 122.736 122.820 -0.081 0.000 2.386 144 A HA 0.631 5.433 4.320 0.804 0.000 0.248 144 A C 0.455 178.177 177.584 0.229 0.000 1.082 144 A CA 0.558 52.647 52.037 0.088 0.000 0.789 144 A CB 0.454 19.501 19.000 0.078 0.000 1.025 144 A HN 0.658 nan 8.150 nan 0.000 0.490 145 E N 0.560 120.885 120.200 0.208 0.000 2.166 145 E HA 0.228 5.060 4.350 0.804 0.000 0.279 145 E C -1.138 175.600 176.600 0.230 0.000 1.095 145 E CA 0.188 56.692 56.400 0.173 0.000 0.888 145 E CB -0.167 29.601 29.700 0.113 0.000 1.041 145 E HN 0.418 nan 8.360 nan 0.000 0.414 146 Y N 4.405 124.676 120.300 -0.049 0.000 2.359 146 Y HA 0.164 5.197 4.550 0.806 0.000 0.330 146 Y C 0.640 176.495 175.900 -0.075 0.000 1.143 146 Y CA 0.276 58.203 58.100 -0.289 0.000 1.318 146 Y CB 0.715 38.768 38.460 -0.679 0.000 1.234 146 Y HN 0.567 nan 8.280 nan 0.000 0.522 147 R N 1.915 122.118 120.500 -0.496 0.000 2.006 147 R HA 0.271 5.094 4.340 0.804 0.000 0.181 147 R C -0.783 175.171 176.300 -0.576 0.000 1.617 147 R CA 0.782 56.667 56.100 -0.359 0.000 1.276 147 R CB -0.023 30.124 30.300 -0.254 0.000 1.107 147 R HN 0.807 nan 8.270 nan 0.000 0.474 148 D N -1.716 118.273 120.400 -0.685 0.000 2.643 148 D HA 0.092 5.214 4.640 0.804 0.000 0.283 148 D C 0.629 176.702 176.300 -0.378 0.000 1.242 148 D CA -0.658 53.051 54.000 -0.486 0.000 0.863 148 D CB 0.347 41.025 40.800 -0.202 0.000 1.382 148 D HN 0.103 nan 8.370 nan 0.000 0.444 149 M N -1.044 118.507 119.600 -0.082 0.000 2.346 149 M HA -0.041 4.921 4.480 0.804 0.000 0.263 149 M C 0.453 176.754 176.300 0.002 0.000 1.064 149 M CA 1.361 56.691 55.300 0.049 0.000 1.083 149 M CB -0.340 32.314 32.600 0.090 0.000 1.399 149 M HN 0.267 nan 8.290 nan 0.000 0.435 150 E N 1.246 121.403 120.200 -0.073 0.000 2.299 150 E HA 0.138 4.970 4.350 0.804 0.000 0.193 150 E C 0.485 176.976 176.600 -0.181 0.000 0.998 150 E CA 0.195 56.542 56.400 -0.087 0.000 0.851 150 E CB -0.014 29.640 29.700 -0.077 0.000 0.795 150 E HN 0.507 nan 8.360 nan 0.000 0.492 151 S N 1.795 117.302 115.700 -0.320 0.000 2.566 151 S HA 0.003 4.955 4.470 0.804 0.000 0.280 151 S C 0.147 174.330 174.600 -0.695 0.000 1.343 151 S CA -0.132 57.722 58.200 -0.576 0.000 1.036 151 S CB 0.559 63.224 63.200 -0.891 0.000 0.866 151 S HN 0.062 nan 8.310 nan 0.000 0.526 152 D N 0.484 120.522 120.400 -0.603 0.000 2.412 152 D HA 0.257 5.379 4.640 0.804 0.000 0.224 152 D C -0.639 175.356 176.300 -0.509 0.000 1.093 152 D CA -0.359 53.395 54.000 -0.410 0.000 0.850 152 D CB 0.232 40.908 40.800 -0.205 0.000 1.046 152 D HN 0.518 nan 8.370 nan 0.000 0.507 153 Y N 1.156 121.335 120.300 -0.201 0.000 2.493 153 Y HA 0.199 5.233 4.550 0.806 0.000 0.275 153 Y C 1.185 176.898 175.900 -0.312 0.000 1.183 153 Y CA -0.512 57.365 58.100 -0.370 0.000 1.258 153 Y CB 0.270 38.289 38.460 -0.734 0.000 1.108 153 Y HN 0.183 nan 8.280 nan 0.000 0.521 154 S N 0.801 116.511 115.700 0.018 0.000 2.626 154 S HA 0.195 5.147 4.470 0.804 0.000 0.303 154 S C 1.379 176.059 174.600 0.133 0.000 1.256 154 S CA 1.095 59.387 58.200 0.153 0.000 1.069 154 S CB 0.051 63.307 63.200 0.093 0.000 0.807 154 S HN 0.874 nan 8.310 nan 0.000 0.500 155 G N 2.872 111.783 108.800 0.185 0.000 2.184 155 G HA2 -0.244 4.198 3.960 0.804 0.000 0.264 155 G HA3 -0.244 4.198 3.960 0.804 0.000 0.264 155 G C -0.144 174.840 174.900 0.139 0.000 0.975 155 G CA 0.106 45.285 45.100 0.131 0.000 0.642 155 G HN 0.667 nan 8.290 nan 0.000 0.536 156 Q N -0.108 119.805 119.800 0.189 0.000 2.245 156 Q HA 0.546 5.368 4.340 0.804 0.000 0.256 156 Q C 0.799 176.913 176.000 0.190 0.000 0.942 156 Q CA -0.027 55.875 55.803 0.165 0.000 0.896 156 Q CB 1.809 30.646 28.738 0.165 0.000 1.272 156 Q HN 1.547 nan 8.270 nan 0.000 0.442 157 G N 0.188 109.057 108.800 0.114 0.000 2.750 157 G HA2 -0.230 4.212 3.960 0.804 0.000 0.228 157 G HA3 -0.230 4.212 3.960 0.804 0.000 0.228 157 G C -0.730 174.224 174.900 0.091 0.000 1.367 157 G CA -0.742 44.406 45.100 0.081 0.000 0.871 157 G HN 0.497 nan 8.290 nan 0.000 0.560 158 V N 1.062 121.039 119.914 0.105 0.000 2.406 158 V HA 0.374 4.976 4.120 0.804 0.000 0.272 158 V C 0.368 176.482 176.094 0.033 0.000 1.043 158 V CA 0.196 62.547 62.300 0.085 0.000 0.915 158 V CB 1.610 33.503 31.823 0.115 0.000 0.988 158 V HN 0.749 nan 8.190 nan 0.000 0.466 159 D N 4.223 124.621 120.400 -0.003 0.000 2.558 159 D HA 0.123 5.246 4.640 0.804 0.000 0.221 159 D C 1.303 177.587 176.300 -0.027 0.000 1.143 159 D CA 0.110 54.082 54.000 -0.048 0.000 1.010 159 D CB 0.709 41.482 40.800 -0.045 0.000 1.068 159 D HN 0.618 nan 8.370 nan 0.000 0.511 160 Q N 1.105 120.894 119.800 -0.018 0.000 2.112 160 Q HA -0.204 4.618 4.340 0.804 0.000 0.206 160 Q C 1.775 177.739 176.000 -0.061 0.000 0.987 160 Q CA 0.947 56.725 55.803 -0.041 0.000 0.858 160 Q CB 0.074 28.779 28.738 -0.055 0.000 0.905 160 Q HN 0.405 nan 8.270 nan 0.000 0.420 161 L N 0.963 122.151 121.223 -0.059 0.000 2.012 161 L HA -0.247 4.575 4.340 0.804 0.000 0.210 161 L C 2.331 179.157 176.870 -0.073 0.000 1.073 161 L CA 2.016 56.804 54.840 -0.087 0.000 0.748 161 L CB -0.556 41.489 42.059 -0.023 0.000 0.891 161 L HN 0.138 nan 8.230 nan 0.000 0.431 162 Q N -0.663 119.113 119.800 -0.040 0.000 2.172 162 Q HA -0.195 4.627 4.340 0.804 0.000 0.200 162 Q C 2.359 178.335 176.000 -0.039 0.000 0.964 162 Q CA 1.423 57.207 55.803 -0.032 0.000 0.855 162 Q CB -0.234 28.496 28.738 -0.014 0.000 0.918 162 Q HN 0.362 nan 8.270 nan 0.000 0.444 163 R N -0.845 119.633 120.500 -0.037 0.000 2.092 163 R HA -0.019 4.803 4.340 0.804 0.000 0.231 163 R C 1.947 178.221 176.300 -0.043 0.000 1.119 163 R CA 1.315 57.396 56.100 -0.032 0.000 0.970 163 R CB -0.734 29.551 30.300 -0.025 0.000 0.864 163 R HN 0.212 nan 8.270 nan 0.000 0.440 164 V N 0.465 120.341 119.914 -0.064 0.000 2.307 164 V HA -0.215 4.387 4.120 0.804 0.000 0.245 164 V C 2.261 178.275 176.094 -0.133 0.000 1.045 164 V CA 1.974 64.223 62.300 -0.085 0.000 1.024 164 V CB -0.366 31.384 31.823 -0.122 0.000 0.651 164 V HN 0.288 nan 8.190 nan 0.000 0.449 165 I N 0.142 120.627 120.570 -0.143 0.000 2.163 165 I HA -0.255 4.397 4.170 0.804 0.000 0.243 165 I C 2.276 178.347 176.117 -0.077 0.000 1.085 165 I CA 1.744 62.969 61.300 -0.126 0.000 1.347 165 I CB -0.503 37.447 38.000 -0.083 0.000 1.044 165 I HN 0.331 nan 8.210 nan 0.000 0.408 166 D N 0.331 120.699 120.400 -0.054 0.000 2.117 166 D HA -0.143 4.979 4.640 0.804 0.000 0.197 166 D C 2.224 178.502 176.300 -0.035 0.000 0.987 166 D CA 1.568 55.546 54.000 -0.037 0.000 0.829 166 D CB -0.471 40.314 40.800 -0.026 0.000 0.961 166 D HN 0.267 nan 8.370 nan 0.000 0.460 167 T N 0.966 115.499 114.554 -0.036 0.000 2.788 167 T HA -0.056 4.776 4.350 0.804 0.000 0.268 167 T C 2.186 176.867 174.700 -0.031 0.000 1.044 167 T CA 0.483 62.567 62.100 -0.026 0.000 1.139 167 T CB -0.178 68.681 68.868 -0.015 0.000 0.867 167 T HN 0.175 nan 8.240 nan 0.000 0.454 168 I N 0.655 121.197 120.570 -0.046 0.000 2.361 168 I HA -0.194 4.458 4.170 0.804 0.000 0.251 168 I C 2.491 178.580 176.117 -0.047 0.000 1.133 168 I CA 1.349 62.618 61.300 -0.050 0.000 1.413 168 I CB -0.259 37.691 38.000 -0.083 0.000 1.073 168 I HN 0.239 nan 8.210 nan 0.000 0.424 169 K N 0.197 120.570 120.400 -0.044 0.000 2.021 169 K HA -0.104 4.698 4.320 0.804 0.000 0.205 169 K C 2.198 178.779 176.600 -0.032 0.000 1.047 169 K CA 1.985 58.250 56.287 -0.038 0.000 0.943 169 K CB -0.318 32.162 32.500 -0.034 0.000 0.725 169 K HN 0.425 nan 8.250 nan 0.000 0.439 170 T N -1.362 113.175 114.554 -0.028 0.000 2.978 170 T HA -0.055 4.777 4.350 0.804 0.000 0.262 170 T C 0.822 175.508 174.700 -0.024 0.000 1.063 170 T CA 0.801 62.887 62.100 -0.024 0.000 1.140 170 T CB -0.010 68.847 68.868 -0.019 0.000 0.886 170 T HN -0.023 nan 8.240 nan 0.000 0.470 171 N N 1.762 120.447 118.700 -0.025 0.000 2.722 171 N HA 0.328 5.550 4.740 0.804 0.000 0.242 171 N C -2.375 173.116 175.510 -0.033 0.000 1.398 171 N CA -2.016 51.019 53.050 -0.026 0.000 0.755 171 N CB 1.662 40.138 38.487 -0.018 0.000 1.268 171 N HN -0.027 nan 8.380 nan 0.000 0.522 172 P HA -0.034 nan 4.420 nan 0.000 0.228 172 P C -0.031 177.214 177.300 -0.091 0.000 1.151 172 P CA 0.875 63.936 63.100 -0.065 0.000 0.770 172 P CB 0.544 32.200 31.700 -0.074 0.000 0.786 173 D N -0.068 120.289 120.400 -0.073 0.000 2.347 173 D HA -0.039 5.083 4.640 0.804 0.000 0.213 173 D C 0.395 176.673 176.300 -0.036 0.000 0.985 173 D CA 0.450 54.404 54.000 -0.076 0.000 0.879 173 D CB -0.716 40.054 40.800 -0.049 0.000 0.919 173 D HN 0.251 nan 8.370 nan 0.000 0.526 174 D N 0.496 120.885 120.400 -0.018 0.000 2.586 174 D HA -0.075 5.047 4.640 0.804 0.000 0.234 174 D C 0.748 177.070 176.300 0.038 0.000 1.132 174 D CA 0.361 54.366 54.000 0.009 0.000 0.860 174 D CB 0.575 41.380 40.800 0.010 0.000 1.159 174 D HN -0.093 nan 8.370 nan 0.000 0.490 175 R N 2.792 123.320 120.500 0.046 0.000 2.466 175 R HA 0.188 5.010 4.340 0.804 0.000 0.279 175 R C 0.539 176.870 176.300 0.053 0.000 0.976 175 R CA 0.054 56.197 56.100 0.072 0.000 1.081 175 R CB 0.450 30.789 30.300 0.065 0.000 1.215 175 R HN 0.341 nan 8.270 nan 0.000 0.546 176 R N 0.359 120.885 120.500 0.043 0.000 2.629 176 R HA 0.274 5.096 4.340 0.804 0.000 0.386 176 R C -0.223 176.100 176.300 0.038 0.000 1.071 176 R CA -0.152 55.965 56.100 0.029 0.000 1.104 176 R CB 0.626 30.935 30.300 0.014 0.000 1.370 176 R HN 0.059 nan 8.270 nan 0.000 0.574 177 I N 2.525 123.138 120.570 0.072 0.000 2.352 177 I HA 0.141 4.794 4.170 0.804 0.000 0.303 177 I C -0.209 175.988 176.117 0.132 0.000 1.194 177 I CA 0.460 61.827 61.300 0.112 0.000 1.518 177 I CB -0.111 37.993 38.000 0.173 0.000 1.489 177 I HN 0.044 nan 8.210 nan 0.000 0.702 178 I N 5.402 126.012 120.570 0.067 0.000 2.509 178 I HA 0.431 5.083 4.170 0.804 0.000 0.293 178 I C -0.358 175.762 176.117 0.005 0.000 1.020 178 I CA -0.659 60.661 61.300 0.032 0.000 1.088 178 I CB 2.324 40.318 38.000 -0.010 0.000 1.267 178 I HN 0.443 nan 8.210 nan 0.000 0.430 179 M N 6.657 126.257 119.600 0.000 0.000 2.125 179 M HA 0.434 5.396 4.480 0.804 0.000 0.321 179 M C -1.528 174.768 176.300 -0.007 0.000 0.983 179 M CA -0.219 55.042 55.300 -0.064 0.000 0.934 179 M CB 1.272 33.768 32.600 -0.174 0.000 1.542 179 M HN 0.720 nan 8.290 nan 0.000 0.424 180 C N 4.171 123.464 119.300 -0.012 0.000 2.303 180 C HA 0.801 5.743 4.460 0.804 0.000 0.326 180 C C 1.204 176.364 174.990 0.284 0.000 1.285 180 C CA -0.068 59.008 59.018 0.097 0.000 1.675 180 C CB 0.518 28.226 27.740 -0.053 0.000 2.289 180 C HN 1.023 nan 8.230 nan 0.000 0.512 181 A N 5.068 128.171 122.820 0.471 0.000 2.115 181 A HA 0.162 4.964 4.320 0.804 0.000 0.211 181 A C 0.922 178.746 177.584 0.400 0.000 1.169 181 A CA -0.120 52.214 52.037 0.496 0.000 0.787 181 A CB -0.142 19.203 19.000 0.575 0.000 0.858 181 A HN 0.903 nan 8.150 nan 0.000 0.474 182 W N 2.454 123.904 121.300 0.250 0.000 2.585 182 W HA 0.236 5.400 4.660 0.839 0.000 0.337 182 W C -0.801 175.881 176.519 0.272 0.000 1.226 182 W CA -0.148 57.317 57.345 0.200 0.000 1.463 182 W CB 0.232 29.791 29.460 0.165 0.000 1.458 182 W HN 0.205 nan 8.180 nan 0.000 0.458 183 N N 7.794 126.438 118.700 -0.094 0.000 2.564 183 N HA 0.209 5.431 4.740 0.804 0.000 0.248 183 N C -1.878 173.474 175.510 -0.263 0.000 0.986 183 N CA -1.967 51.069 53.050 -0.023 0.000 0.921 183 N CB 1.693 40.068 38.487 -0.187 0.000 1.136 183 N HN 0.074 nan 8.380 nan 0.000 0.509 184 P HA -0.183 nan 4.420 nan 0.000 0.216 184 P C 0.821 178.060 177.300 -0.101 0.000 1.154 184 P CA 1.724 64.772 63.100 -0.087 0.000 0.865 184 P CB 0.256 32.013 31.700 0.095 0.000 0.789 185 R N -1.355 119.095 120.500 -0.084 0.000 2.235 185 R HA 0.011 4.833 4.340 0.804 0.000 0.213 185 R C 0.928 177.156 176.300 -0.120 0.000 1.059 185 R CA 1.104 57.155 56.100 -0.080 0.000 0.997 185 R CB -0.709 29.555 30.300 -0.060 0.000 0.884 185 R HN 0.169 nan 8.270 nan 0.000 0.462 186 D N 0.771 121.059 120.400 -0.186 0.000 2.389 186 D HA 0.115 5.237 4.640 0.804 0.000 0.206 186 D C 1.844 178.000 176.300 -0.239 0.000 1.055 186 D CA 0.139 54.012 54.000 -0.212 0.000 0.856 186 D CB 0.187 40.836 40.800 -0.252 0.000 0.957 186 D HN 0.106 nan 8.370 nan 0.000 0.509 187 L N 1.070 122.127 121.223 -0.276 0.000 2.051 187 L HA -0.176 4.646 4.340 0.804 0.000 0.214 187 L C -0.464 176.325 176.870 -0.134 0.000 1.076 187 L CA 1.494 56.162 54.840 -0.286 0.000 0.758 187 L CB -1.738 40.123 42.059 -0.329 0.000 0.890 187 L HN 0.063 nan 8.230 nan 0.000 0.433 188 P HA -0.151 nan 4.420 nan 0.000 0.219 188 P C 1.625 178.998 177.300 0.122 0.000 1.146 188 P CA 1.267 64.382 63.100 0.025 0.000 0.808 188 P CB 0.065 31.773 31.700 0.013 0.000 0.779 189 L N -2.988 118.223 121.223 -0.020 0.000 2.591 189 L HA 0.136 4.958 4.340 0.804 0.000 0.228 189 L C 1.111 177.760 176.870 -0.370 0.000 1.133 189 L CA 0.032 54.793 54.840 -0.131 0.000 0.880 189 L CB -0.525 41.405 42.059 -0.215 0.000 1.033 189 L HN 0.019 nan 8.230 nan 0.000 0.450 190 M N -0.251 119.217 119.600 -0.220 0.000 2.216 190 M HA 0.246 5.208 4.480 0.804 0.000 0.356 190 M C 1.203 177.482 176.300 -0.034 0.000 1.205 190 M CA -0.192 54.963 55.300 -0.242 0.000 1.122 190 M CB 1.728 34.187 32.600 -0.235 0.000 1.571 190 M HN 0.014 nan 8.290 nan 0.000 0.464 191 A N 3.560 126.355 122.820 -0.042 0.000 2.209 191 A HA 0.223 5.025 4.320 0.804 0.000 0.212 191 A C 0.260 178.054 177.584 0.351 0.000 1.158 191 A CA 0.739 52.946 52.037 0.283 0.000 0.742 191 A CB 0.043 19.212 19.000 0.282 0.000 0.790 191 A HN 0.625 nan 8.150 nan 0.000 0.472 192 L N -0.889 120.431 121.223 0.162 0.000 3.141 192 L HA 0.370 5.192 4.340 0.804 0.000 0.254 192 L C -3.118 173.786 176.870 0.055 0.000 0.951 192 L CA -1.245 53.706 54.840 0.186 0.000 1.138 192 L CB 1.044 43.274 42.059 0.285 0.000 1.685 192 L HN -0.146 nan 8.230 nan 0.000 0.556 193 P HA 0.196 nan 4.420 nan 0.000 0.266 193 P C -2.537 174.803 177.300 0.067 0.000 1.193 193 P CA -0.483 62.586 63.100 -0.052 0.000 0.770 193 P CB -0.140 31.559 31.700 -0.002 0.000 0.836 194 P HA -0.057 nan 4.420 nan 0.000 0.263 194 P C 0.132 177.649 177.300 0.362 0.000 1.195 194 P CA 0.252 63.358 63.100 0.010 0.000 0.762 194 P CB 0.378 32.016 31.700 -0.103 0.000 0.799 195 C N 2.173 121.655 119.300 0.303 0.000 2.456 195 C HA -0.014 4.928 4.460 0.804 0.000 0.279 195 C C 1.143 176.223 174.990 0.151 0.000 1.427 195 C CA 0.394 59.516 59.018 0.172 0.000 1.778 195 C CB -1.642 26.122 27.740 0.040 0.000 1.842 195 C HN 0.557 nan 8.230 nan 0.000 0.531 196 H N -0.177 119.253 119.070 0.601 0.000 2.691 196 H HA 0.408 5.439 4.556 0.792 0.000 0.281 196 H C 0.850 176.510 175.328 0.552 0.000 1.121 196 H CA -0.038 56.319 56.048 0.514 0.000 1.254 196 H CB 0.545 30.640 29.762 0.555 0.000 1.390 196 H HN 0.195 nan 8.280 nan 0.000 0.491 197 A N 3.737 126.884 122.820 0.545 0.000 1.933 197 A HA 0.055 4.857 4.320 0.804 0.000 0.218 197 A C 0.727 178.570 177.584 0.432 0.000 1.175 197 A CA 1.496 53.829 52.037 0.493 0.000 0.628 197 A CB -0.078 19.071 19.000 0.247 0.000 0.814 197 A HN 0.589 nan 8.150 nan 0.000 0.444 198 L N -5.348 116.093 121.223 0.362 0.000 3.020 198 L HA 0.620 5.442 4.340 0.804 0.000 0.273 198 L C -0.870 176.084 176.870 0.140 0.000 1.018 198 L CA -1.193 53.793 54.840 0.243 0.000 0.950 198 L CB 0.964 43.103 42.059 0.133 0.000 1.510 198 L HN 0.540 nan 8.230 nan 0.000 0.404 199 C N -0.638 118.684 119.300 0.036 0.000 2.994 199 C HA 0.919 5.861 4.460 0.804 0.000 0.305 199 C C -0.784 174.081 174.990 -0.209 0.000 1.251 199 C CA -0.361 58.587 59.018 -0.117 0.000 1.478 199 C CB 1.529 29.193 27.740 -0.128 0.000 1.922 199 C HN 1.219 nan 8.230 nan 0.000 0.472 200 Q N 0.721 120.332 119.800 -0.315 0.000 2.375 200 Q HA 0.732 5.554 4.340 0.804 0.000 0.271 200 Q C -1.894 173.851 176.000 -0.426 0.000 1.074 200 Q CA -0.391 55.262 55.803 -0.249 0.000 0.808 200 Q CB 1.725 30.402 28.738 -0.102 0.000 1.327 200 Q HN 0.734 nan 8.270 nan 0.000 0.441 201 F N 2.018 122.010 119.950 0.069 0.000 2.470 201 F HA 0.537 5.564 4.527 0.834 0.000 0.329 201 F C -0.742 175.158 175.800 0.166 0.000 1.072 201 F CA -0.558 57.503 58.000 0.101 0.000 0.989 201 F CB 1.396 40.429 39.000 0.055 0.000 1.193 201 F HN 0.494 nan 8.300 nan 0.000 0.481 202 Y N 1.273 121.686 120.300 0.188 0.000 2.441 202 Y HA 0.683 5.722 4.550 0.815 0.000 0.334 202 Y C -2.018 173.933 175.900 0.086 0.000 1.061 202 Y CA -1.011 57.147 58.100 0.096 0.000 1.032 202 Y CB 1.476 39.961 38.460 0.042 0.000 1.266 202 Y HN 0.359 nan 8.280 nan 0.000 0.441 203 V N 6.826 126.505 119.914 -0.392 0.000 2.540 203 V HA 0.786 5.388 4.120 0.804 0.000 0.302 203 V C -1.190 174.576 176.094 -0.546 0.000 1.035 203 V CA -0.864 61.234 62.300 -0.336 0.000 0.873 203 V CB 1.544 33.273 31.823 -0.157 0.000 0.992 203 V HN 0.634 nan 8.190 nan 0.000 0.428 204 V N 4.759 124.473 119.914 -0.333 0.000 2.789 204 V HA 0.493 5.095 4.120 0.804 0.000 0.300 204 V C -0.537 175.505 176.094 -0.087 0.000 1.184 204 V CA -0.596 61.566 62.300 -0.229 0.000 0.930 204 V CB 2.038 33.740 31.823 -0.202 0.000 1.041 204 V HN 0.991 nan 8.190 nan 0.000 0.430 205 N N 4.068 122.729 118.700 -0.065 0.000 2.688 205 N HA -0.175 5.047 4.740 0.804 0.000 0.258 205 N C 0.712 176.204 175.510 -0.029 0.000 1.016 205 N CA 1.352 54.382 53.050 -0.034 0.000 0.747 205 N CB -1.057 37.422 38.487 -0.013 0.000 0.895 205 N HN 1.116 nan 8.380 nan 0.000 0.543 206 S N -2.278 113.398 115.700 -0.040 0.000 3.257 206 S HA -0.262 4.690 4.470 0.804 0.000 0.300 206 S C 0.110 174.697 174.600 -0.023 0.000 1.275 206 S CA 1.403 59.584 58.200 -0.032 0.000 1.023 206 S CB -0.659 62.528 63.200 -0.023 0.000 1.180 206 S HN 0.664 nan 8.310 nan 0.000 0.660 207 E N -0.020 120.169 120.200 -0.019 0.000 2.171 207 E HA 0.535 5.367 4.350 0.804 0.000 0.271 207 E C -0.617 175.997 176.600 0.024 0.000 0.916 207 E CA -0.795 55.608 56.400 0.005 0.000 0.774 207 E CB 1.629 31.346 29.700 0.028 0.000 1.128 207 E HN 0.187 nan 8.360 nan 0.000 0.403 208 L N 2.229 123.477 121.223 0.041 0.000 2.272 208 L HA 0.358 5.180 4.340 0.804 0.000 0.289 208 L C -0.789 176.182 176.870 0.168 0.000 1.032 208 L CA 0.081 54.980 54.840 0.099 0.000 0.810 208 L CB 1.430 43.535 42.059 0.077 0.000 1.205 208 L HN 0.318 nan 8.230 nan 0.000 0.422 209 S N 3.417 119.272 115.700 0.259 0.000 2.607 209 S HA 0.730 5.682 4.470 0.804 0.000 0.303 209 S C -1.316 173.441 174.600 0.262 0.000 1.086 209 S CA -0.600 57.750 58.200 0.250 0.000 0.995 209 S CB 1.649 64.996 63.200 0.246 0.000 1.084 209 S HN 0.842 nan 8.310 nan 0.000 0.507 210 C N 2.224 121.622 119.300 0.164 0.000 2.608 210 C HA 0.695 5.637 4.460 0.804 0.000 0.325 210 C C -1.224 173.739 174.990 -0.045 0.000 1.147 210 C CA -0.335 58.662 59.018 -0.034 0.000 1.359 210 C CB 0.849 28.611 27.740 0.037 0.000 1.912 210 C HN 0.977 nan 8.230 nan 0.000 0.466 211 Q N 3.880 123.561 119.800 -0.198 0.000 2.340 211 Q HA 0.713 5.535 4.340 0.804 0.000 0.268 211 Q C -1.662 174.223 176.000 -0.192 0.000 1.031 211 Q CA -0.657 55.010 55.803 -0.227 0.000 0.804 211 Q CB 1.816 30.431 28.738 -0.205 0.000 1.286 211 Q HN 0.827 nan 8.270 nan 0.000 0.448 212 L N 4.338 125.446 121.223 -0.191 0.000 2.307 212 L HA 0.427 5.249 4.340 0.804 0.000 0.284 212 L C -1.853 174.974 176.870 -0.072 0.000 1.023 212 L CA -0.454 54.282 54.840 -0.173 0.000 0.810 212 L CB 1.286 43.175 42.059 -0.284 0.000 1.231 212 L HN 0.715 nan 8.230 nan 0.000 0.423 213 Y N 4.352 124.608 120.300 -0.073 0.000 2.504 213 Y HA 0.385 4.853 4.550 -0.137 0.000 0.339 213 Y C -0.167 175.778 175.900 0.075 0.000 0.974 213 Y CA -0.194 57.885 58.100 -0.035 0.000 1.232 213 Y CB 0.661 39.093 38.460 -0.046 0.000 1.108 213 Y HN 0.739 nan 8.280 nan 0.000 0.509 214 Q N 6.580 126.206 119.800 -0.290 0.000 2.421 214 Q HA 0.198 5.020 4.340 0.804 0.000 0.242 214 Q C 1.173 177.038 176.000 -0.225 0.000 1.024 214 Q CA -0.512 55.301 55.803 0.016 0.000 0.891 214 Q CB 0.611 29.507 28.738 0.264 0.000 1.222 214 Q HN 0.953 nan 8.270 nan 0.000 0.483 215 R N 1.382 121.871 120.500 -0.018 0.000 2.127 215 R HA -0.032 4.790 4.340 0.804 0.000 0.238 215 R C 0.265 176.641 176.300 0.126 0.000 1.134 215 R CA 1.135 57.287 56.100 0.087 0.000 0.975 215 R CB 0.134 30.527 30.300 0.156 0.000 0.865 215 R HN 0.315 nan 8.270 nan 0.000 0.447 216 S N -0.537 115.263 115.700 0.166 0.000 2.619 216 S HA 0.589 5.541 4.470 0.804 0.000 0.280 216 S C -1.063 173.681 174.600 0.240 0.000 1.150 216 S CA -0.455 57.899 58.200 0.258 0.000 0.978 216 S CB 1.952 65.335 63.200 0.304 0.000 1.041 216 S HN 0.464 nan 8.310 nan 0.000 0.485 217 G N 2.468 111.356 108.800 0.145 0.000 2.702 217 G HA2 0.402 4.844 3.960 0.804 0.000 0.295 217 G HA3 0.402 4.844 3.960 0.804 0.000 0.295 217 G C -1.335 173.334 174.900 -0.385 0.000 1.446 217 G CA -0.523 44.589 45.100 0.020 0.000 0.983 217 G HN 0.618 nan 8.290 nan 0.000 0.520 218 D N 3.802 124.126 120.400 -0.126 0.000 2.374 218 D HA 0.072 5.194 4.640 0.804 0.000 0.240 218 D C 1.663 178.008 176.300 0.075 0.000 1.229 218 D CA -0.550 53.413 54.000 -0.061 0.000 0.895 218 D CB 0.793 41.791 40.800 0.330 0.000 1.046 218 D HN 0.116 nan 8.370 nan 0.000 0.498 219 M N 2.733 122.342 119.600 0.016 0.000 2.149 219 M HA -0.047 4.915 4.480 0.804 0.000 0.261 219 M C 1.962 178.448 176.300 0.310 0.000 1.064 219 M CA 1.144 56.553 55.300 0.182 0.000 1.102 219 M CB -1.128 31.520 32.600 0.079 0.000 1.369 219 M HN 0.477 nan 8.290 nan 0.000 0.408 220 G N -1.107 107.875 108.800 0.304 0.000 2.551 220 G HA2 0.097 4.539 3.960 0.804 0.000 0.216 220 G HA3 0.097 4.539 3.960 0.804 0.000 0.216 220 G C 1.460 176.412 174.900 0.086 0.000 1.137 220 G CA 0.295 45.526 45.100 0.218 0.000 0.798 220 G HN 0.341 nan 8.290 nan 0.000 0.536 221 L N -0.245 121.071 121.223 0.156 0.000 2.783 221 L HA 0.506 5.328 4.340 0.804 0.000 0.174 221 L C 2.688 179.613 176.870 0.092 0.000 1.235 221 L CA 1.592 56.477 54.840 0.073 0.000 0.862 221 L CB -0.790 41.326 42.059 0.096 0.000 1.249 221 L HN 0.063 nan 8.230 nan 0.000 0.518 222 G N -0.370 108.500 108.800 0.117 0.000 2.421 222 G HA2 -0.169 4.273 3.960 0.804 0.000 0.216 222 G HA3 -0.169 4.273 3.960 0.804 0.000 0.216 222 G C 1.483 176.526 174.900 0.237 0.000 1.171 222 G CA 1.267 46.448 45.100 0.136 0.000 0.775 222 G HN 0.277 nan 8.290 nan 0.000 0.543 223 V N 2.322 122.380 119.914 0.240 0.000 2.231 223 V HA -0.187 4.415 4.120 0.804 0.000 0.250 223 V C 0.513 176.669 176.094 0.102 0.000 1.058 223 V CA 2.616 65.060 62.300 0.239 0.000 1.022 223 V CB -1.343 30.692 31.823 0.353 0.000 0.640 223 V HN 0.314 nan 8.190 nan 0.000 0.445 224 P HA -0.193 nan 4.420 nan 0.000 0.216 224 P C 1.687 178.982 177.300 -0.007 0.000 1.150 224 P CA 1.609 64.629 63.100 -0.133 0.000 0.843 224 P CB -0.123 31.494 31.700 -0.138 0.000 0.787 225 F N 0.566 120.493 119.950 -0.039 0.000 2.084 225 F HA -0.176 4.830 4.527 0.799 0.000 0.296 225 F C 1.901 177.688 175.800 -0.021 0.000 1.111 225 F CA 1.774 59.764 58.000 -0.016 0.000 1.224 225 F CB -0.955 38.053 39.000 0.014 0.000 0.991 225 F HN -0.123 nan 8.300 nan 0.000 0.471 226 N N 0.290 119.161 118.700 0.285 0.000 2.149 226 N HA -0.213 5.009 4.740 0.804 0.000 0.188 226 N C 1.920 177.411 175.510 -0.031 0.000 1.019 226 N CA 1.518 54.696 53.050 0.214 0.000 0.857 226 N CB -0.198 38.489 38.487 0.334 0.000 0.997 226 N HN 0.306 nan 8.380 nan 0.000 0.426 227 I N 1.135 121.597 120.570 -0.181 0.000 2.142 227 I HA -0.243 4.409 4.170 0.804 0.000 0.240 227 I C 2.557 178.373 176.117 -0.501 0.000 1.078 227 I CA 0.874 61.945 61.300 -0.382 0.000 1.343 227 I CB -0.436 37.305 38.000 -0.432 0.000 1.046 227 I HN 0.159 nan 8.210 nan 0.000 0.405 228 A N -0.094 122.515 122.820 -0.352 0.000 1.908 228 A HA -0.276 4.527 4.320 0.804 0.000 0.218 228 A C 2.494 179.969 177.584 -0.181 0.000 1.181 228 A CA 2.366 54.265 52.037 -0.230 0.000 0.627 228 A CB -0.888 18.073 19.000 -0.065 0.000 0.818 228 A HN 0.436 nan 8.150 nan 0.000 0.445 229 S N -1.826 113.711 115.700 -0.272 0.000 2.359 229 S HA -0.191 4.761 4.470 0.804 0.000 0.224 229 S C 1.890 176.283 174.600 -0.344 0.000 1.035 229 S CA 1.712 59.741 58.200 -0.285 0.000 1.018 229 S CB -0.509 62.583 63.200 -0.180 0.000 0.876 229 S HN 0.622 nan 8.310 nan 0.000 0.448 230 Y N 1.221 121.277 120.300 -0.407 0.000 2.395 230 Y HA 0.257 5.311 4.550 0.841 0.000 0.293 230 Y C 2.606 178.203 175.900 -0.504 0.000 1.123 230 Y CA 0.621 58.445 58.100 -0.460 0.000 1.227 230 Y CB -0.477 37.584 38.460 -0.664 0.000 1.012 230 Y HN 0.384 nan 8.280 nan 0.000 0.552 231 A N -0.289 122.191 122.820 -0.568 0.000 1.930 231 A HA -0.166 4.636 4.320 0.804 0.000 0.217 231 A C 2.089 179.741 177.584 0.112 0.000 1.175 231 A CA 1.517 53.325 52.037 -0.382 0.000 0.627 231 A CB -0.874 17.628 19.000 -0.831 0.000 0.815 231 A HN 0.426 nan 8.150 nan 0.000 0.443 232 L N -0.681 120.650 121.223 0.180 0.000 2.027 232 L HA -0.054 4.768 4.340 0.804 0.000 0.206 232 L C 2.188 179.099 176.870 0.067 0.000 1.074 232 L CA 2.018 56.999 54.840 0.236 0.000 0.745 232 L CB -0.721 41.334 42.059 -0.006 0.000 0.898 232 L HN 0.323 nan 8.230 nan 0.000 0.433 233 L N -0.755 120.445 121.223 -0.039 0.000 2.079 233 L HA -0.182 4.640 4.340 0.804 0.000 0.210 233 L C 2.229 179.155 176.870 0.092 0.000 1.081 233 L CA 2.435 57.259 54.840 -0.026 0.000 0.752 233 L CB -1.034 40.977 42.059 -0.080 0.000 0.896 233 L HN 0.362 nan 8.230 nan 0.000 0.433 234 T N -1.664 113.003 114.554 0.187 0.000 2.777 234 T HA -0.178 4.654 4.350 0.804 0.000 0.266 234 T C 1.661 176.453 174.700 0.153 0.000 1.040 234 T CA 1.696 63.935 62.100 0.231 0.000 1.141 234 T CB -0.472 68.542 68.868 0.243 0.000 0.868 234 T HN 0.342 nan 8.240 nan 0.000 0.444 235 Y N 1.275 121.646 120.300 0.119 0.000 2.145 235 Y HA -0.093 4.938 4.550 0.802 0.000 0.286 235 Y C 2.565 178.536 175.900 0.118 0.000 1.145 235 Y CA 1.322 59.509 58.100 0.145 0.000 1.148 235 Y CB -0.393 38.183 38.460 0.194 0.000 0.981 235 Y HN 0.141 nan 8.280 nan 0.000 0.507 236 M N -0.794 118.903 119.600 0.162 0.000 2.080 236 M HA -0.259 4.703 4.480 0.804 0.000 0.260 236 M C 2.059 178.467 176.300 0.180 0.000 1.068 236 M CA 1.821 57.089 55.300 -0.053 0.000 1.109 236 M CB -0.528 31.843 32.600 -0.382 0.000 1.342 236 M HN 0.248 nan 8.290 nan 0.000 0.405 237 I N -0.106 120.514 120.570 0.084 0.000 2.394 237 I HA -0.198 4.454 4.170 0.804 0.000 0.251 237 I C 2.676 178.826 176.117 0.055 0.000 1.136 237 I CA 0.893 62.209 61.300 0.027 0.000 1.425 237 I CB -0.548 37.329 38.000 -0.205 0.000 1.079 237 I HN 0.248 nan 8.210 nan 0.000 0.425 238 A N 0.279 123.145 122.820 0.075 0.000 1.898 238 A HA -0.289 4.513 4.320 0.804 0.000 0.216 238 A C 2.163 179.811 177.584 0.106 0.000 1.181 238 A CA 1.925 53.994 52.037 0.053 0.000 0.620 238 A CB -0.939 18.063 19.000 0.004 0.000 0.819 238 A HN 0.486 nan 8.150 nan 0.000 0.442 239 H N 0.914 120.059 119.070 0.124 0.000 2.289 239 H HA -0.145 4.893 4.556 0.803 0.000 0.296 239 H C 1.792 177.202 175.328 0.137 0.000 1.091 239 H CA 2.417 58.569 56.048 0.172 0.000 1.274 239 H CB -0.286 29.668 29.762 0.320 0.000 1.364 239 H HN 0.546 nan 8.280 nan 0.000 0.490 240 I N -1.162 119.562 120.570 0.257 0.000 3.111 240 I HA -0.006 4.646 4.170 0.804 0.000 0.272 240 I C 1.419 177.543 176.117 0.012 0.000 1.268 240 I CA 1.391 62.757 61.300 0.109 0.000 1.467 240 I CB -0.242 37.859 38.000 0.169 0.000 1.087 240 I HN 0.333 nan 8.210 nan 0.000 0.467 241 T N -2.457 112.101 114.554 0.007 0.000 3.069 241 T HA 0.418 5.250 4.350 0.804 0.000 0.252 241 T C 1.469 176.145 174.700 -0.041 0.000 1.053 241 T CA 0.272 62.356 62.100 -0.025 0.000 0.964 241 T CB 0.219 69.067 68.868 -0.034 0.000 1.005 241 T HN 0.649 nan 8.240 nan 0.000 0.532 242 G N 1.360 110.126 108.800 -0.057 0.000 2.176 242 G HA2 -0.192 4.250 3.960 0.804 0.000 0.252 242 G HA3 -0.192 4.250 3.960 0.804 0.000 0.252 242 G C -0.191 174.682 174.900 -0.044 0.000 1.024 242 G CA 0.361 45.421 45.100 -0.067 0.000 0.755 242 G HN 0.637 nan 8.290 nan 0.000 0.507 243 L N -1.017 120.188 121.223 -0.031 0.000 2.286 243 L HA 0.717 5.540 4.340 0.804 0.000 0.265 243 L C 0.038 176.896 176.870 -0.020 0.000 1.012 243 L CA -1.441 53.384 54.840 -0.024 0.000 0.818 243 L CB 1.357 43.403 42.059 -0.022 0.000 1.337 243 L HN -0.150 nan 8.230 nan 0.000 0.438 244 K N 0.938 121.323 120.400 -0.024 0.000 2.159 244 K HA 0.452 5.254 4.320 0.804 0.000 0.266 244 K C -2.584 173.975 176.600 -0.068 0.000 0.975 244 K CA -2.351 53.914 56.287 -0.038 0.000 0.865 244 K CB 1.135 33.624 32.500 -0.018 0.000 1.087 244 K HN 0.110 nan 8.250 nan 0.000 0.446 245 P HA 0.023 nan 4.420 nan 0.000 0.267 245 P C 0.339 177.586 177.300 -0.089 0.000 1.205 245 P CA 0.244 63.213 63.100 -0.219 0.000 0.765 245 P CB 0.840 32.147 31.700 -0.656 0.000 0.828 246 G N 2.737 111.536 108.800 -0.002 0.000 2.543 246 G HA2 0.117 4.559 3.960 0.804 0.000 0.221 246 G HA3 0.117 4.559 3.960 0.804 0.000 0.221 246 G C -0.427 174.512 174.900 0.065 0.000 1.902 246 G CA 0.189 45.316 45.100 0.044 0.000 0.838 246 G HN 0.377 nan 8.290 nan 0.000 0.650 247 D N -0.871 119.587 120.400 0.097 0.000 2.527 247 D HA 0.478 5.600 4.640 0.804 0.000 0.233 247 D C -1.699 174.705 176.300 0.173 0.000 1.063 247 D CA -0.411 53.652 54.000 0.106 0.000 0.880 247 D CB 2.659 43.484 40.800 0.042 0.000 1.457 247 D HN 0.066 nan 8.370 nan 0.000 0.475 248 F N 2.076 122.062 119.950 0.059 0.000 2.427 248 F HA 0.488 5.510 4.527 0.824 0.000 0.348 248 F C -1.286 174.574 175.800 0.100 0.000 1.125 248 F CA -0.904 57.139 58.000 0.071 0.000 0.989 248 F CB 0.450 39.495 39.000 0.074 0.000 1.165 248 F HN 0.090 nan 8.300 nan 0.000 0.442 249 I N 6.255 126.420 120.570 -0.675 0.000 2.321 249 I HA 0.216 4.868 4.170 0.804 0.000 0.291 249 I C -0.189 175.386 176.117 -0.903 0.000 0.998 249 I CA -0.281 60.647 61.300 -0.619 0.000 1.227 249 I CB 1.008 38.798 38.000 -0.350 0.000 1.368 249 I HN 0.574 nan 8.210 nan 0.000 0.466 250 H N 5.647 124.260 119.070 -0.762 0.000 2.640 250 H HA 0.413 5.459 4.556 0.817 0.000 0.297 250 H C -0.961 174.214 175.328 -0.256 0.000 1.073 250 H CA -0.432 55.333 56.048 -0.470 0.000 1.305 250 H CB 0.772 30.526 29.762 -0.013 0.000 1.404 250 H HN 0.531 nan 8.280 nan 0.000 0.459 251 T N 6.811 121.128 114.554 -0.396 0.000 2.797 251 T HA 0.337 5.169 4.350 0.804 0.000 0.279 251 T C -0.057 174.262 174.700 -0.634 0.000 0.991 251 T CA -0.605 61.227 62.100 -0.446 0.000 0.979 251 T CB 0.993 69.693 68.868 -0.280 0.000 0.943 251 T HN 0.454 nan 8.240 nan 0.000 0.444 252 L N 2.032 122.898 121.223 -0.595 0.000 2.334 252 L HA 0.673 5.495 4.340 0.804 0.000 0.273 252 L C 1.194 177.762 176.870 -0.503 0.000 1.013 252 L CA -0.583 53.945 54.840 -0.521 0.000 0.816 252 L CB 1.766 43.603 42.059 -0.369 0.000 1.278 252 L HN 0.822 nan 8.230 nan 0.000 0.431 253 G N -0.000 108.562 108.800 -0.397 0.000 2.756 253 G HA2 -0.052 4.390 3.960 0.804 0.000 0.203 253 G HA3 -0.052 4.390 3.960 0.804 0.000 0.203 253 G C -0.173 174.771 174.900 0.073 0.000 2.015 253 G CA -0.025 44.939 45.100 -0.227 0.000 0.835 253 G HN 0.559 nan 8.290 nan 0.000 0.648 254 D N 1.969 122.559 120.400 0.316 0.000 2.435 254 D HA 0.439 5.561 4.640 0.804 0.000 0.230 254 D C 0.116 176.587 176.300 0.286 0.000 1.215 254 D CA -0.243 53.972 54.000 0.360 0.000 0.947 254 D CB 0.369 41.346 40.800 0.295 0.000 1.048 254 D HN 0.279 nan 8.370 nan 0.000 0.512 255 A N 5.564 128.473 122.820 0.149 0.000 2.302 255 A HA 0.397 5.199 4.320 0.804 0.000 0.295 255 A C -0.064 177.559 177.584 0.065 0.000 1.235 255 A CA -0.422 51.636 52.037 0.035 0.000 0.876 255 A CB 0.204 19.199 19.000 -0.008 0.000 1.133 255 A HN 0.715 nan 8.150 nan 0.000 0.533 256 H N 0.718 119.778 119.070 -0.018 0.000 2.928 256 H HA 0.682 5.719 4.556 0.800 0.000 0.371 256 H C -1.726 173.529 175.328 -0.122 0.000 1.186 256 H CA -1.269 54.716 56.048 -0.104 0.000 1.134 256 H CB 1.300 30.936 29.762 -0.211 0.000 1.824 256 H HN 0.408 nan 8.280 nan 0.000 0.554 257 I N 2.547 123.092 120.570 -0.041 0.000 2.389 257 I HA 0.170 4.822 4.170 0.804 0.000 0.288 257 I C -0.603 175.460 176.117 -0.090 0.000 0.999 257 I CA -0.801 60.490 61.300 -0.015 0.000 1.129 257 I CB 1.188 39.209 38.000 0.035 0.000 1.288 257 I HN 0.452 nan 8.210 nan 0.000 0.444 258 Y N 4.963 125.259 120.300 -0.008 0.000 2.480 258 Y HA -0.010 5.023 4.550 0.805 0.000 0.338 258 Y C 1.157 177.000 175.900 -0.095 0.000 1.220 258 Y CA -0.294 57.725 58.100 -0.135 0.000 1.430 258 Y CB 0.661 38.861 38.460 -0.434 0.000 1.311 258 Y HN 0.483 nan 8.280 nan 0.000 0.575 259 L N 2.193 123.475 121.223 0.099 0.000 2.043 259 L HA -0.306 4.516 4.340 0.804 0.000 0.212 259 L C 1.887 178.806 176.870 0.081 0.000 1.075 259 L CA 2.097 56.979 54.840 0.070 0.000 0.752 259 L CB -1.024 41.070 42.059 0.058 0.000 0.891 259 L HN 0.797 nan 8.230 nan 0.000 0.432 260 N N -2.334 116.409 118.700 0.073 0.000 2.571 260 N HA -0.151 5.071 4.740 0.804 0.000 0.189 260 N C 1.338 176.995 175.510 0.246 0.000 1.154 260 N CA 0.559 53.675 53.050 0.109 0.000 0.907 260 N CB -0.312 38.222 38.487 0.079 0.000 0.977 260 N HN 0.575 nan 8.380 nan 0.000 0.449 261 H N -0.173 118.969 119.070 0.121 0.000 2.622 261 H HA 0.244 5.282 4.556 0.802 0.000 0.269 261 H C 1.748 177.123 175.328 0.078 0.000 0.977 261 H CA -0.383 55.728 56.048 0.106 0.000 1.179 261 H CB 0.532 30.384 29.762 0.149 0.000 1.458 261 H HN 0.182 nan 8.280 nan 0.000 0.531 262 I N 1.086 121.764 120.570 0.180 0.000 2.127 262 I HA -0.269 4.384 4.170 0.804 0.000 0.241 262 I C 2.263 178.428 176.117 0.080 0.000 1.075 262 I CA 1.236 62.599 61.300 0.104 0.000 1.334 262 I CB -0.048 37.993 38.000 0.068 0.000 1.040 262 I HN 0.265 nan 8.210 nan 0.000 0.405 263 E N 0.640 120.885 120.200 0.075 0.000 2.051 263 E HA -0.154 4.678 4.350 0.804 0.000 0.192 263 E C -0.266 176.362 176.600 0.048 0.000 0.991 263 E CA 1.442 57.873 56.400 0.052 0.000 0.799 263 E CB -1.798 27.930 29.700 0.046 0.000 0.748 263 E HN 0.436 nan 8.360 nan 0.000 0.449 264 P HA -0.113 nan 4.420 nan 0.000 0.217 264 P C 1.748 179.071 177.300 0.038 0.000 1.150 264 P CA 1.031 64.153 63.100 0.036 0.000 0.832 264 P CB -0.040 31.673 31.700 0.022 0.000 0.787 265 L N -0.562 120.696 121.223 0.059 0.000 2.141 265 L HA -0.087 4.735 4.340 0.804 0.000 0.209 265 L C 2.618 179.509 176.870 0.035 0.000 1.094 265 L CA 1.430 56.305 54.840 0.059 0.000 0.763 265 L CB -0.620 41.486 42.059 0.078 0.000 0.908 265 L HN -0.058 nan 8.230 nan 0.000 0.437 266 K N 0.002 120.419 120.400 0.029 0.000 2.217 266 K HA -0.072 4.731 4.320 0.804 0.000 0.202 266 K C 2.001 178.603 176.600 0.004 0.000 1.051 266 K CA 1.011 57.306 56.287 0.014 0.000 0.952 266 K CB 0.022 32.531 32.500 0.015 0.000 0.736 266 K HN 0.282 nan 8.250 nan 0.000 0.453 267 I N 0.775 121.349 120.570 0.007 0.000 2.286 267 I HA -0.250 4.402 4.170 0.804 0.000 0.245 267 I C 2.671 178.774 176.117 -0.023 0.000 1.104 267 I CA 1.077 62.374 61.300 -0.006 0.000 1.397 267 I CB -0.157 37.843 38.000 0.001 0.000 1.072 267 I HN 0.241 nan 8.210 nan 0.000 0.417 268 Q N 1.137 120.932 119.800 -0.009 0.000 2.170 268 Q HA -0.168 4.654 4.340 0.804 0.000 0.203 268 Q C 2.317 178.295 176.000 -0.036 0.000 0.976 268 Q CA 1.256 57.048 55.803 -0.018 0.000 0.858 268 Q CB 0.058 28.821 28.738 0.042 0.000 0.907 268 Q HN 0.524 nan 8.270 nan 0.000 0.433 269 L N 0.302 121.515 121.223 -0.016 0.000 2.275 269 L HA -0.166 4.656 4.340 0.804 0.000 0.215 269 L C 1.956 178.799 176.870 -0.044 0.000 1.119 269 L CA 0.884 55.711 54.840 -0.022 0.000 0.790 269 L CB -0.146 41.905 42.059 -0.013 0.000 0.919 269 L HN 0.290 nan 8.230 nan 0.000 0.443 270 Q N -0.118 119.650 119.800 -0.055 0.000 2.444 270 Q HA 0.041 4.864 4.340 0.804 0.000 0.206 270 Q C 0.141 176.081 176.000 -0.100 0.000 0.948 270 Q CA 0.195 55.963 55.803 -0.058 0.000 0.946 270 Q CB 0.219 28.932 28.738 -0.041 0.000 1.027 270 Q HN 0.446 nan 8.270 nan 0.000 0.513 271 R N 0.985 121.381 120.500 -0.174 0.000 2.312 271 R HA 0.236 5.058 4.340 0.804 0.000 0.311 271 R C -0.563 175.603 176.300 -0.224 0.000 1.004 271 R CA -0.462 55.432 56.100 -0.342 0.000 0.902 271 R CB 0.967 30.831 30.300 -0.726 0.000 1.073 271 R HN -0.058 nan 8.270 nan 0.000 0.457 272 E N 3.724 123.860 120.200 -0.107 0.000 2.259 272 E HA 0.158 4.991 4.350 0.804 0.000 0.281 272 E C -2.258 174.368 176.600 0.042 0.000 1.037 272 E CA -1.898 54.495 56.400 -0.012 0.000 0.854 272 E CB 0.807 30.531 29.700 0.039 0.000 1.051 272 E HN 0.209 nan 8.360 nan 0.000 0.409 273 P HA 0.044 nan 4.420 nan 0.000 0.269 273 P C -0.889 176.385 177.300 -0.044 0.000 1.217 273 P CA 0.271 63.248 63.100 -0.204 0.000 0.783 273 P CB 0.610 31.889 31.700 -0.702 0.000 0.898 274 R N 2.281 122.789 120.500 0.013 0.000 2.803 274 R HA 0.470 5.292 4.340 0.804 0.000 0.276 274 R C -2.440 173.986 176.300 0.210 0.000 0.978 274 R CA -2.331 53.824 56.100 0.092 0.000 0.939 274 R CB 0.654 30.962 30.300 0.013 0.000 1.179 274 R HN 0.298 nan 8.270 nan 0.000 0.472 275 P HA -0.150 nan 4.420 nan 0.000 0.261 275 P C -0.655 176.728 177.300 0.137 0.000 1.165 275 P CA 0.593 63.709 63.100 0.026 0.000 0.759 275 P CB 0.234 31.950 31.700 0.027 0.000 0.772 276 F N 5.323 125.317 119.950 0.073 0.000 2.553 276 F HA 0.119 5.128 4.527 0.803 0.000 0.356 276 F C -1.011 174.854 175.800 0.109 0.000 1.142 276 F CA -1.648 56.435 58.000 0.139 0.000 1.322 276 F CB -0.757 38.297 39.000 0.089 0.000 1.126 276 F HN 0.322 nan 8.300 nan 0.000 0.599 277 P HA 0.194 nan 4.420 nan 0.000 0.289 277 P C -1.273 176.077 177.300 0.083 0.000 1.299 277 P CA -0.455 62.746 63.100 0.167 0.000 0.766 277 P CB 1.144 32.909 31.700 0.108 0.000 1.226 278 K N -0.689 119.698 120.400 -0.022 0.000 2.340 278 K HA 0.615 5.417 4.320 0.804 0.000 0.244 278 K C -0.864 175.591 176.600 -0.240 0.000 0.973 278 K CA -0.967 55.295 56.287 -0.041 0.000 0.828 278 K CB 1.463 33.966 32.500 0.005 0.000 1.226 278 K HN 0.248 nan 8.250 nan 0.000 0.437 279 L N 1.818 122.849 121.223 -0.320 0.000 2.333 279 L HA 0.414 5.236 4.340 0.804 0.000 0.280 279 L C -1.115 175.591 176.870 -0.273 0.000 1.004 279 L CA -0.350 54.157 54.840 -0.555 0.000 0.820 279 L CB 1.078 42.481 42.059 -1.093 0.000 1.247 279 L HN 0.437 nan 8.230 nan 0.000 0.416 280 R N 6.098 126.484 120.500 -0.189 0.000 2.445 280 R HA 0.532 5.355 4.340 0.804 0.000 0.308 280 R C -1.000 175.250 176.300 -0.083 0.000 0.961 280 R CA -0.579 55.475 56.100 -0.077 0.000 0.862 280 R CB 1.656 31.919 30.300 -0.062 0.000 1.144 280 R HN 0.677 nan 8.270 nan 0.000 0.447 281 I N 4.754 125.286 120.570 -0.064 0.000 2.306 281 I HA 0.110 4.762 4.170 0.804 0.000 0.288 281 I C 1.489 177.521 176.117 -0.141 0.000 1.036 281 I CA -0.258 60.914 61.300 -0.213 0.000 1.221 281 I CB 1.071 38.906 38.000 -0.276 0.000 1.385 281 I HN 0.437 nan 8.210 nan 0.000 0.472 282 L N 5.335 126.456 121.223 -0.170 0.000 2.456 282 L HA 0.056 4.878 4.340 0.804 0.000 0.224 282 L C 1.154 177.980 176.870 -0.073 0.000 1.148 282 L CA 0.874 55.657 54.840 -0.096 0.000 0.825 282 L CB -0.479 41.525 42.059 -0.091 0.000 0.937 282 L HN 0.568 nan 8.230 nan 0.000 0.450 283 R N 0.148 120.585 120.500 -0.105 0.000 2.725 283 R HA 0.276 5.098 4.340 0.804 0.000 0.277 283 R C -0.655 175.655 176.300 0.017 0.000 0.987 283 R CA -0.845 55.221 56.100 -0.057 0.000 0.901 283 R CB 1.433 31.677 30.300 -0.093 0.000 1.207 283 R HN -0.315 nan 8.270 nan 0.000 0.463 284 K N 3.318 123.759 120.400 0.069 0.000 2.338 284 K HA 0.186 4.988 4.320 0.804 0.000 0.290 284 K C -1.158 175.491 176.600 0.082 0.000 1.069 284 K CA -0.050 56.337 56.287 0.165 0.000 0.941 284 K CB 0.740 33.267 32.500 0.045 0.000 1.023 284 K HN 0.387 nan 8.250 nan 0.000 0.477 285 V N 3.997 124.016 119.914 0.174 0.000 2.547 285 V HA 0.185 4.787 4.120 0.804 0.000 0.299 285 V C 1.123 177.144 176.094 -0.120 0.000 1.040 285 V CA -0.537 61.654 62.300 -0.181 0.000 0.913 285 V CB 1.684 33.026 31.823 -0.802 0.000 0.992 285 V HN 0.702 nan 8.190 nan 0.000 0.449 286 E N 2.106 122.211 120.200 -0.159 0.000 2.162 286 E HA 0.193 5.025 4.350 0.804 0.000 0.193 286 E C 0.338 176.886 176.600 -0.087 0.000 0.953 286 E CA 0.849 57.192 56.400 -0.096 0.000 0.849 286 E CB 0.406 30.062 29.700 -0.073 0.000 0.810 286 E HN 0.619 nan 8.360 nan 0.000 0.470 287 K N -0.025 120.300 120.400 -0.125 0.000 2.259 287 K HA 0.247 5.049 4.320 0.804 0.000 0.249 287 K C 0.498 177.061 176.600 -0.062 0.000 0.942 287 K CA -0.464 55.786 56.287 -0.062 0.000 0.816 287 K CB 1.971 34.450 32.500 -0.035 0.000 1.155 287 K HN -0.072 nan 8.250 nan 0.000 0.428 288 I N 1.606 122.230 120.570 0.089 0.000 2.361 288 I HA -0.234 4.418 4.170 0.804 0.000 0.251 288 I C 0.963 177.244 176.117 0.275 0.000 1.133 288 I CA 1.889 63.359 61.300 0.283 0.000 1.413 288 I CB 0.025 38.156 38.000 0.217 0.000 1.073 288 I HN 0.610 nan 8.210 nan 0.000 0.424 289 D N 0.458 120.940 120.400 0.136 0.000 2.348 289 D HA -0.102 5.021 4.640 0.804 0.000 0.216 289 D C 1.418 177.773 176.300 0.092 0.000 0.970 289 D CA 0.677 54.752 54.000 0.125 0.000 0.889 289 D CB -0.218 40.633 40.800 0.084 0.000 0.912 289 D HN 0.434 nan 8.370 nan 0.000 0.524 290 D N -0.410 119.994 120.400 0.007 0.000 2.305 290 D HA -0.031 5.091 4.640 0.804 0.000 0.206 290 D C 0.516 176.783 176.300 -0.055 0.000 0.974 290 D CA 0.007 53.967 54.000 -0.068 0.000 0.871 290 D CB -0.043 40.654 40.800 -0.172 0.000 0.947 290 D HN 0.134 nan 8.370 nan 0.000 0.516 291 F N 1.594 121.589 119.950 0.076 0.000 2.595 291 F HA 0.090 5.100 4.527 0.806 0.000 0.359 291 F C 1.189 177.064 175.800 0.125 0.000 1.147 291 F CA 0.482 58.545 58.000 0.106 0.000 1.341 291 F CB 0.454 39.604 39.000 0.251 0.000 1.104 291 F HN -0.429 nan 8.300 nan 0.000 0.603 292 K N 0.787 121.397 120.400 0.350 0.000 2.477 292 K HA 0.593 5.396 4.320 0.804 0.000 0.255 292 K C 0.396 177.173 176.600 0.294 0.000 0.952 292 K CA -0.624 55.802 56.287 0.232 0.000 0.826 292 K CB 1.958 34.525 32.500 0.112 0.000 1.331 292 K HN 0.484 nan 8.250 nan 0.000 0.437 293 A N 1.320 124.256 122.820 0.193 0.000 1.958 293 A HA -0.224 4.579 4.320 0.804 0.000 0.221 293 A C 1.456 179.165 177.584 0.208 0.000 1.178 293 A CA 1.945 54.085 52.037 0.173 0.000 0.642 293 A CB -0.480 18.538 19.000 0.030 0.000 0.816 293 A HN 0.809 nan 8.150 nan 0.000 0.453 294 E N 0.363 120.632 120.200 0.116 0.000 2.409 294 E HA -0.082 4.750 4.350 0.804 0.000 0.198 294 E C 0.967 177.575 176.600 0.014 0.000 1.024 294 E CA 0.909 57.347 56.400 0.063 0.000 0.861 294 E CB -0.190 29.528 29.700 0.030 0.000 0.788 294 E HN 0.569 nan 8.360 nan 0.000 0.521 295 D N -0.673 119.707 120.400 -0.033 0.000 2.348 295 D HA -0.032 5.090 4.640 0.804 0.000 0.216 295 D C -0.292 175.678 176.300 -0.549 0.000 0.970 295 D CA 0.571 54.384 54.000 -0.311 0.000 0.889 295 D CB 0.088 40.626 40.800 -0.438 0.000 0.912 295 D HN 0.128 nan 8.370 nan 0.000 0.524 296 F N 0.229 120.175 119.950 -0.006 0.000 2.492 296 F HA 0.432 5.442 4.527 0.805 0.000 0.327 296 F C 0.377 176.152 175.800 -0.043 0.000 1.079 296 F CA -1.026 56.951 58.000 -0.038 0.000 0.967 296 F CB 1.650 40.643 39.000 -0.012 0.000 1.169 296 F HN -0.411 nan 8.300 nan 0.000 0.472 297 Q N 3.045 122.870 119.800 0.042 0.000 2.263 297 Q HA 0.430 5.252 4.340 0.804 0.000 0.266 297 Q C -1.910 173.952 176.000 -0.231 0.000 1.002 297 Q CA -0.560 55.205 55.803 -0.063 0.000 0.790 297 Q CB 1.739 30.442 28.738 -0.058 0.000 1.272 297 Q HN 0.581 nan 8.270 nan 0.000 0.435 298 I N 4.701 125.054 120.570 -0.361 0.000 2.304 298 I HA 0.231 4.883 4.170 0.804 0.000 0.291 298 I C -0.020 175.928 176.117 -0.281 0.000 1.018 298 I CA 0.008 60.976 61.300 -0.553 0.000 1.260 298 I CB 1.023 38.434 38.000 -0.981 0.000 1.390 298 I HN 0.728 nan 8.210 nan 0.000 0.475 299 E N 3.990 124.069 120.200 -0.201 0.000 2.256 299 E HA 0.662 5.494 4.350 0.804 0.000 0.267 299 E C 0.478 177.061 176.600 -0.029 0.000 0.892 299 E CA -0.914 55.434 56.400 -0.086 0.000 0.775 299 E CB 1.998 31.659 29.700 -0.064 0.000 1.207 299 E HN 0.694 nan 8.360 nan 0.000 0.420 300 G N 1.301 110.108 108.800 0.013 0.000 2.136 300 G HA2 -0.326 4.117 3.960 0.804 0.000 0.242 300 G HA3 -0.326 4.117 3.960 0.804 0.000 0.242 300 G C -0.628 174.334 174.900 0.103 0.000 0.989 300 G CA 0.344 45.469 45.100 0.042 0.000 0.682 300 G HN 0.561 nan 8.290 nan 0.000 0.522 301 Y N 1.723 121.989 120.300 -0.057 0.000 2.539 301 Y HA 0.483 5.516 4.550 0.804 0.000 0.352 301 Y C 0.453 176.340 175.900 -0.022 0.000 1.004 301 Y CA -1.179 56.897 58.100 -0.040 0.000 1.278 301 Y CB 0.148 38.548 38.460 -0.100 0.000 1.136 301 Y HN 0.227 nan 8.280 nan 0.000 0.528 302 N N 8.856 127.398 118.700 -0.262 0.000 2.904 302 N HA 0.276 5.499 4.740 0.804 0.000 0.257 302 N C -3.012 172.254 175.510 -0.407 0.000 1.363 302 N CA -1.782 51.088 53.050 -0.301 0.000 0.856 302 N CB 0.846 39.241 38.487 -0.154 0.000 1.166 302 N HN 0.333 nan 8.380 nan 0.000 0.499 303 P HA 0.175 nan 4.420 nan 0.000 0.279 303 P C -0.468 176.693 177.300 -0.232 0.000 1.252 303 P CA -0.156 62.698 63.100 -0.409 0.000 0.811 303 P CB 1.450 32.822 31.700 -0.546 0.000 1.035 304 H N 0.325 119.332 119.070 -0.104 0.000 2.639 304 H HA 0.165 5.203 4.556 0.803 0.000 0.373 304 H C -1.724 173.577 175.328 -0.044 0.000 1.372 304 H CA -0.770 55.243 56.048 -0.058 0.000 1.448 304 H CB -0.598 29.146 29.762 -0.031 0.000 1.544 304 H HN 0.293 nan 8.280 nan 0.000 0.615 305 P HA -0.051 nan 4.420 nan 0.000 0.268 305 P C -0.245 177.090 177.300 0.059 0.000 1.208 305 P CA 0.351 63.483 63.100 0.055 0.000 0.777 305 P CB 0.282 32.010 31.700 0.047 0.000 0.875 306 T N 2.782 117.362 114.554 0.043 0.000 2.932 306 T HA 0.197 5.029 4.350 0.804 0.000 0.312 306 T C 0.473 175.189 174.700 0.027 0.000 1.071 306 T CA 0.535 62.660 62.100 0.043 0.000 1.128 306 T CB -0.268 68.618 68.868 0.029 0.000 0.984 306 T HN 0.185 nan 8.240 nan 0.000 0.549 307 I N 3.169 123.753 120.570 0.022 0.000 2.447 307 I HA 0.293 4.946 4.170 0.804 0.000 0.287 307 I C -0.256 175.849 176.117 -0.020 0.000 1.023 307 I CA -1.242 60.061 61.300 0.005 0.000 1.083 307 I CB 1.638 39.645 38.000 0.012 0.000 1.245 307 I HN 0.243 nan 8.210 nan 0.000 0.434 308 K N 7.326 127.708 120.400 -0.030 0.000 2.297 308 K HA 0.466 5.268 4.320 0.804 0.000 0.286 308 K C -0.533 176.021 176.600 -0.076 0.000 1.053 308 K CA -0.217 56.039 56.287 -0.052 0.000 0.940 308 K CB 0.836 33.311 32.500 -0.042 0.000 1.019 308 K HN 0.487 nan 8.250 nan 0.000 0.475 309 M N 2.444 121.965 119.600 -0.133 0.000 2.043 309 M HA 0.227 5.189 4.480 0.804 0.000 0.322 309 M C -0.133 176.118 176.300 -0.081 0.000 0.962 309 M CA -1.053 54.086 55.300 -0.269 0.000 0.927 309 M CB 1.149 33.405 32.600 -0.574 0.000 1.466 309 M HN 0.352 nan 8.290 nan 0.000 0.412 310 E N 2.446 122.687 120.200 0.069 0.000 2.414 310 E HA 0.156 4.988 4.350 0.804 0.000 0.263 310 E C -0.315 176.365 176.600 0.133 0.000 1.000 310 E CA 0.089 56.536 56.400 0.078 0.000 0.914 310 E CB 0.606 30.345 29.700 0.066 0.000 0.948 310 E HN 0.485 nan 8.360 nan 0.000 0.444 311 M N 2.899 122.505 119.600 0.009 0.000 2.248 311 M HA 0.281 5.243 4.480 0.804 0.000 0.337 311 M C -0.681 175.544 176.300 -0.124 0.000 1.121 311 M CA 0.117 55.387 55.300 -0.051 0.000 1.155 311 M CB 0.749 33.293 32.600 -0.093 0.000 1.514 311 M HN 0.438 nan 8.290 nan 0.000 0.452 312 A N 4.586 127.253 122.820 -0.256 0.000 2.301 312 A HA 0.778 5.581 4.320 0.804 0.000 0.312 312 A C -0.843 176.633 177.584 -0.179 0.000 1.182 312 A CA -0.486 51.336 52.037 -0.359 0.000 0.826 312 A CB 0.990 19.450 19.000 -0.900 0.000 1.134 312 A HN 1.019 nan 8.150 nan 0.000 0.501 313 V N 0.000 119.856 119.914 -0.097 0.000 2.409 313 V HA 0.000 4.602 4.120 0.804 0.000 0.244 313 V CA 0.000 62.303 62.300 0.006 0.000 1.235 313 V CB 0.000 31.842 31.823 0.032 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556