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 1xrl_1_A DATA FIRST_RESID 4 DATA SEQUENCE EcIENYAKVN GIYIYYKLcK APEEKAKLMT MHGGPGMSHD YLLSLRDMTK DATA SEQUENCE EGITVLFYDQ FGCGRSEEPD QSKFTIDYGV EEAEALRSKL FGNEKVFLMG DATA SEQUENCE SSYGGALALA YAVKYQDHLK GLIVSGGLSS VPLTVKEMNR LIDELPAKYR DATA SEQUENCE DAIKKYGSSG SYENPEYQEA VNYFYHQHLL RSEDWPPEVL KSLEYAERRN DATA SEQUENCE VFRIMNGPNE FTITGTIKDW DITDKISAIK IPTLITVGEY DEVTPNVARV DATA SEQUENCE IHEKIAGSEL HVFRDCSHLT MWEDREGYNK LLSDFILKHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.643 176.600 0.072 0.000 1.382 4 E CA 0.000 56.435 56.400 0.059 0.000 0.976 4 E CB 0.000 29.729 29.700 0.049 0.000 0.812 5 c N 1.631 120.281 118.600 0.083 0.000 2.486 5 c HA 0.603 5.427 4.570 0.423 0.000 0.348 5 c C -0.119 174.014 174.090 0.072 0.000 1.203 5 c CA -0.882 55.506 56.329 0.099 0.000 1.911 5 c CB 0.861 43.455 42.510 0.140 0.000 2.340 5 c HN 0.597 nan 8.230 nan 0.000 0.511 6 I N 2.389 122.999 120.570 0.067 0.000 2.304 6 I HA 0.335 4.759 4.170 0.423 0.000 0.291 6 I C -0.192 175.899 176.117 -0.044 0.000 1.018 6 I CA 0.409 61.727 61.300 0.029 0.000 1.260 6 I CB 0.317 38.347 38.000 0.050 0.000 1.390 6 I HN 0.804 nan 8.210 nan 0.000 0.475 7 E N 6.914 127.065 120.200 -0.081 0.000 2.204 7 E HA 0.416 5.019 4.350 0.423 0.000 0.276 7 E C -0.886 175.531 176.600 -0.305 0.000 0.974 7 E CA -0.616 55.659 56.400 -0.207 0.000 0.815 7 E CB 2.285 31.990 29.700 0.010 0.000 1.119 7 E HN 0.647 nan 8.360 nan 0.000 0.393 8 N N 1.347 119.665 118.700 -0.636 0.000 2.853 8 N HA 0.276 5.269 4.740 0.423 0.000 0.258 8 N C -1.804 173.532 175.510 -0.289 0.000 1.444 8 N CA -0.551 52.197 53.050 -0.503 0.000 0.837 8 N CB 1.489 39.527 38.487 -0.749 0.000 1.489 8 N HN 0.489 nan 8.380 nan 0.000 0.529 9 Y N 1.164 121.387 120.300 -0.129 0.000 2.497 9 Y HA 0.548 5.351 4.550 0.422 0.000 0.333 9 Y C -0.872 175.151 175.900 0.206 0.000 1.046 9 Y CA -0.466 57.697 58.100 0.105 0.000 1.160 9 Y CB 0.223 38.790 38.460 0.179 0.000 1.123 9 Y HN 0.627 nan 8.280 nan 0.000 0.638 10 A N 2.881 125.753 122.820 0.088 0.000 2.271 10 A HA 0.435 5.008 4.320 0.423 0.000 0.288 10 A C -0.643 176.785 177.584 -0.261 0.000 1.094 10 A CA -0.827 51.221 52.037 0.019 0.000 0.828 10 A CB 0.684 19.776 19.000 0.154 0.000 1.091 10 A HN 0.585 nan 8.150 nan 0.000 0.493 11 K N 1.463 121.588 120.400 -0.458 0.000 2.267 11 K HA 0.434 5.007 4.320 0.423 0.000 0.282 11 K C 0.374 176.763 176.600 -0.352 0.000 1.078 11 K CA -0.560 55.312 56.287 -0.691 0.000 0.903 11 K CB 0.447 32.396 32.500 -0.919 0.000 1.111 11 K HN 0.623 nan 8.250 nan 0.000 0.475 12 V N 1.865 121.618 119.914 -0.268 0.000 5.419 12 V HA 0.072 4.446 4.120 0.423 0.000 0.270 12 V C 0.492 176.488 176.094 -0.163 0.000 1.335 12 V CA 0.101 62.280 62.300 -0.201 0.000 0.646 12 V CB -0.378 31.346 31.823 -0.164 0.000 1.265 12 V HN 0.911 nan 8.190 nan 0.000 0.359 13 N N 0.179 118.801 118.700 -0.130 0.000 3.193 13 N HA 0.437 5.431 4.740 0.423 0.000 0.312 13 N C 0.705 176.202 175.510 -0.021 0.000 1.261 13 N CA 0.400 53.398 53.050 -0.087 0.000 1.208 13 N CB 0.221 38.649 38.487 -0.098 0.000 1.471 13 N HN 1.399 nan 8.380 nan 0.000 0.548 14 G N 0.670 109.446 108.800 -0.041 0.000 2.391 14 G HA2 -0.221 3.992 3.960 0.423 0.000 0.204 14 G HA3 -0.221 3.992 3.960 0.423 0.000 0.204 14 G C 0.033 174.948 174.900 0.025 0.000 1.012 14 G CA 0.046 45.153 45.100 0.012 0.000 0.651 14 G HN 0.579 nan 8.290 nan 0.000 0.494 15 I N -2.231 118.354 120.570 0.025 0.000 2.846 15 I HA 0.797 5.221 4.170 0.423 0.000 0.307 15 I C -0.393 175.687 176.117 -0.062 0.000 1.053 15 I CA -1.900 59.449 61.300 0.081 0.000 1.050 15 I CB 1.519 39.637 38.000 0.197 0.000 1.239 15 I HN -0.069 nan 8.210 nan 0.000 0.439 16 Y N 4.729 124.983 120.300 -0.076 0.000 2.436 16 Y HA 0.417 5.220 4.550 0.422 0.000 0.343 16 Y C 0.109 175.812 175.900 -0.329 0.000 1.008 16 Y CA -0.239 57.662 58.100 -0.333 0.000 1.241 16 Y CB 0.496 38.591 38.460 -0.609 0.000 1.153 16 Y HN 0.259 nan 8.280 nan 0.000 0.521 17 I N 4.488 124.965 120.570 -0.154 0.000 2.441 17 I HA 0.114 4.538 4.170 0.423 0.000 0.295 17 I C -0.495 175.704 176.117 0.137 0.000 0.994 17 I CA -1.472 59.866 61.300 0.063 0.000 1.144 17 I CB 1.277 39.362 38.000 0.142 0.000 1.314 17 I HN 0.497 nan 8.210 nan 0.000 0.445 18 Y N 8.487 128.899 120.300 0.186 0.000 2.316 18 Y HA 0.457 5.260 4.550 0.421 0.000 0.331 18 Y C -0.961 175.076 175.900 0.228 0.000 1.083 18 Y CA -0.317 57.918 58.100 0.225 0.000 1.206 18 Y CB 0.649 39.259 38.460 0.250 0.000 1.195 18 Y HN 0.467 nan 8.280 nan 0.000 0.497 19 Y N 2.878 122.746 120.300 -0.720 0.000 2.581 19 Y HA 0.670 5.473 4.550 0.421 0.000 0.345 19 Y C -1.732 173.742 175.900 -0.710 0.000 1.036 19 Y CA -1.772 55.994 58.100 -0.556 0.000 1.042 19 Y CB 1.519 39.840 38.460 -0.232 0.000 1.289 19 Y HN 0.568 nan 8.280 nan 0.000 0.471 20 K N 2.811 123.088 120.400 -0.206 0.000 2.545 20 K HA 0.593 5.166 4.320 0.423 0.000 0.252 20 K C -2.414 174.317 176.600 0.219 0.000 0.948 20 K CA -0.812 55.434 56.287 -0.067 0.000 0.827 20 K CB 1.568 34.054 32.500 -0.023 0.000 1.128 20 K HN 0.805 nan 8.250 nan 0.000 0.429 21 L N 5.937 127.282 121.223 0.203 0.000 2.298 21 L HA 0.480 5.073 4.340 0.423 0.000 0.284 21 L C -1.547 175.432 176.870 0.182 0.000 1.013 21 L CA -0.264 54.706 54.840 0.217 0.000 0.824 21 L CB 0.964 43.161 42.059 0.230 0.000 1.221 21 L HN 0.754 nan 8.230 nan 0.000 0.418 22 c N 5.720 124.433 118.600 0.189 0.000 2.258 22 c HA 0.638 5.461 4.570 0.423 0.000 0.321 22 c C 0.135 174.285 174.090 0.100 0.000 1.168 22 c CA -0.946 55.479 56.329 0.160 0.000 1.531 22 c CB -0.594 42.055 42.510 0.232 0.000 2.095 22 c HN 0.854 nan 8.230 nan 0.000 0.449 23 K N 2.168 122.616 120.400 0.079 0.000 2.346 23 K HA 0.907 5.481 4.320 0.423 0.000 0.238 23 K C 0.015 176.634 176.600 0.033 0.000 1.039 23 K CA -0.207 56.108 56.287 0.046 0.000 0.861 23 K CB 1.208 33.739 32.500 0.051 0.000 1.278 23 K HN 0.962 nan 8.250 nan 0.000 0.460 24 A N -0.330 122.497 122.820 0.013 0.000 6.861 24 A HA -0.118 4.455 4.320 0.423 0.000 0.278 24 A C -2.603 174.988 177.584 0.011 0.000 2.084 24 A CA -0.074 51.968 52.037 0.008 0.000 0.701 24 A CB -2.533 16.475 19.000 0.014 0.000 1.283 24 A HN 0.673 nan 8.150 nan 0.000 0.398 25 P HA 0.486 nan 4.420 nan 0.000 0.278 25 P C -0.539 176.757 177.300 -0.007 0.000 1.258 25 P CA 0.147 63.248 63.100 0.002 0.000 0.811 25 P CB 0.389 32.091 31.700 0.003 0.000 1.063 26 E N -1.023 119.172 120.200 -0.008 0.000 2.222 26 E HA -0.252 4.351 4.350 0.423 0.000 0.189 26 E C -0.194 176.393 176.600 -0.021 0.000 1.415 26 E CA 0.737 57.129 56.400 -0.014 0.000 0.689 26 E CB -1.383 28.307 29.700 -0.015 0.000 1.107 26 E HN 0.572 nan 8.360 nan 0.000 0.350 27 E N 1.319 121.507 120.200 -0.021 0.000 2.351 27 E HA -0.035 4.568 4.350 0.423 0.000 0.266 27 E C 0.913 177.493 176.600 -0.034 0.000 1.031 27 E CA 0.101 56.482 56.400 -0.032 0.000 0.911 27 E CB 0.557 30.236 29.700 -0.034 0.000 0.986 27 E HN 0.055 nan 8.360 nan 0.000 0.446 28 K N 2.100 122.476 120.400 -0.041 0.000 2.370 28 K HA 0.274 4.848 4.320 0.423 0.000 0.194 28 K C -0.221 176.369 176.600 -0.016 0.000 1.070 28 K CA 0.305 56.572 56.287 -0.033 0.000 0.998 28 K CB 1.292 33.765 32.500 -0.045 0.000 0.911 28 K HN 0.493 nan 8.250 nan 0.000 0.533 29 A N 0.757 123.559 122.820 -0.030 0.000 2.586 29 A HA 0.552 5.126 4.320 0.423 0.000 0.291 29 A C -1.612 175.943 177.584 -0.050 0.000 1.062 29 A CA -0.781 51.267 52.037 0.018 0.000 0.666 29 A CB 1.118 20.196 19.000 0.130 0.000 1.281 29 A HN -0.014 nan 8.150 nan 0.000 0.421 30 K N 0.123 120.484 120.400 -0.064 0.000 2.221 30 K HA 0.643 5.217 4.320 0.423 0.000 0.258 30 K C -1.511 175.040 176.600 -0.081 0.000 0.944 30 K CA -0.595 55.564 56.287 -0.213 0.000 0.823 30 K CB 2.258 34.408 32.500 -0.583 0.000 1.113 30 K HN 0.525 nan 8.250 nan 0.000 0.431 31 L N 3.601 124.761 121.223 -0.105 0.000 2.343 31 L HA 0.434 5.028 4.340 0.423 0.000 0.278 31 L C -1.012 175.804 176.870 -0.091 0.000 0.996 31 L CA -0.328 54.484 54.840 -0.047 0.000 0.831 31 L CB 1.354 43.362 42.059 -0.084 0.000 1.232 31 L HN 0.649 nan 8.230 nan 0.000 0.413 32 M N 3.843 123.416 119.600 -0.046 0.000 2.249 32 M HA 0.433 5.166 4.480 0.423 0.000 0.351 32 M C -0.151 176.118 176.300 -0.051 0.000 1.180 32 M CA -0.318 54.959 55.300 -0.038 0.000 1.127 32 M CB 1.598 34.169 32.600 -0.049 0.000 1.546 32 M HN 0.794 nan 8.290 nan 0.000 0.461 33 T N 1.542 116.075 114.554 -0.035 0.000 2.863 33 T HA 0.731 5.334 4.350 0.423 0.000 0.285 33 T C -0.604 174.123 174.700 0.045 0.000 1.009 33 T CA -0.993 61.089 62.100 -0.029 0.000 0.989 33 T CB 1.497 70.296 68.868 -0.115 0.000 1.004 33 T HN 0.680 nan 8.240 nan 0.000 0.455 34 M N 4.726 124.310 119.600 -0.027 0.000 2.085 34 M HA 0.324 5.057 4.480 0.423 0.000 0.309 34 M C 0.367 176.590 176.300 -0.129 0.000 0.947 34 M CA -0.876 54.334 55.300 -0.149 0.000 0.918 34 M CB 1.370 33.890 32.600 -0.133 0.000 1.504 34 M HN 0.826 nan 8.290 nan 0.000 0.420 35 H N 1.199 120.230 119.070 -0.065 0.000 2.730 35 H HA 0.533 5.341 4.556 0.421 0.000 0.376 35 H C 0.020 175.478 175.328 0.217 0.000 1.299 35 H CA -0.219 55.853 56.048 0.040 0.000 1.447 35 H CB 0.637 30.431 29.762 0.055 0.000 1.493 35 H HN 0.724 nan 8.280 nan 0.000 0.619 36 G N -1.350 107.823 108.800 0.622 0.000 2.695 36 G HA2 0.501 4.715 3.960 0.423 0.000 0.213 36 G HA3 0.501 4.715 3.960 0.423 0.000 0.213 36 G C 0.336 175.523 174.900 0.479 0.000 1.406 36 G CA -0.173 45.246 45.100 0.532 0.000 1.049 36 G HN 1.069 nan 8.290 nan 0.000 0.573 37 G N -0.834 108.150 108.800 0.307 0.000 1.920 37 G HA2 -0.023 4.190 3.960 0.423 0.000 0.210 37 G HA3 -0.023 4.190 3.960 0.423 0.000 0.210 37 G C -2.756 172.204 174.900 0.100 0.000 1.302 37 G CA 0.027 45.248 45.100 0.202 0.000 1.333 37 G HN 0.788 nan 8.290 nan 0.000 0.452 38 P HA 0.446 nan 4.420 nan 0.000 0.272 38 P C 0.681 177.924 177.300 -0.095 0.000 1.223 38 P CA 1.926 64.614 63.100 -0.685 0.000 0.784 38 P CB 0.862 31.809 31.700 -1.256 0.000 0.923 39 G N -0.013 108.739 108.800 -0.081 0.000 2.154 39 G HA2 -0.195 4.019 3.960 0.423 0.000 0.186 39 G HA3 -0.195 4.019 3.960 0.423 0.000 0.186 39 G C 0.221 175.103 174.900 -0.031 0.000 1.000 39 G CA -0.075 45.016 45.100 -0.015 0.000 0.664 39 G HN 0.379 nan 8.290 nan 0.000 0.513 40 M N 0.068 119.655 119.600 -0.023 0.000 2.317 40 M HA 0.681 5.415 4.480 0.423 0.000 0.213 40 M C 1.241 177.320 176.300 -0.368 0.000 0.765 40 M CA 0.489 55.719 55.300 -0.116 0.000 1.874 40 M CB 0.601 33.188 32.600 -0.022 0.000 1.113 40 M HN 0.727 nan 8.290 nan 0.000 0.906 41 S N -1.616 113.795 115.700 -0.482 0.000 2.611 41 S HA 0.248 4.971 4.470 0.423 0.000 0.268 41 S C 0.161 174.513 174.600 -0.413 0.000 1.156 41 S CA -0.753 57.046 58.200 -0.669 0.000 0.817 41 S CB 0.517 63.524 63.200 -0.321 0.000 1.122 41 S HN 0.804 nan 8.310 nan 0.000 0.466 42 H N 0.451 119.385 119.070 -0.227 0.000 2.491 42 H HA -0.015 4.794 4.556 0.422 0.000 0.290 42 H C 0.823 176.121 175.328 -0.051 0.000 1.050 42 H CA 1.544 57.602 56.048 0.018 0.000 1.309 42 H CB -0.750 29.134 29.762 0.203 0.000 1.392 42 H HN 0.711 nan 8.280 nan 0.000 0.554 43 D N 1.519 121.411 120.400 -0.848 0.000 2.157 43 D HA -0.249 4.644 4.640 0.423 0.000 0.191 43 D C 1.844 178.038 176.300 -0.177 0.000 1.004 43 D CA 2.177 55.816 54.000 -0.602 0.000 0.854 43 D CB -0.494 40.153 40.800 -0.255 0.000 0.936 43 D HN 0.706 nan 8.370 nan 0.000 0.446 44 Y N 0.169 120.424 120.300 -0.075 0.000 2.632 44 Y HA 0.143 4.943 4.550 0.417 0.000 0.301 44 Y C 1.723 177.834 175.900 0.352 0.000 1.172 44 Y CA 0.256 58.436 58.100 0.133 0.000 1.328 44 Y CB -0.476 38.011 38.460 0.045 0.000 1.016 44 Y HN -0.071 nan 8.280 nan 0.000 0.529 45 L N 0.256 121.311 121.223 -0.279 0.000 2.640 45 L HA 0.143 4.737 4.340 0.423 0.000 0.230 45 L C 1.624 178.481 176.870 -0.021 0.000 1.123 45 L CA -0.043 54.695 54.840 -0.170 0.000 0.900 45 L CB -0.029 41.989 42.059 -0.070 0.000 1.146 45 L HN 0.319 nan 8.230 nan 0.000 0.484 46 L N -0.018 121.115 121.223 -0.151 0.000 2.261 46 L HA -0.209 4.384 4.340 0.423 0.000 0.216 46 L C 2.718 179.513 176.870 -0.126 0.000 1.114 46 L CA 1.453 56.120 54.840 -0.287 0.000 0.777 46 L CB -0.475 41.486 42.059 -0.164 0.000 0.910 46 L HN 0.433 nan 8.230 nan 0.000 0.440 47 S N -0.306 115.190 115.700 -0.340 0.000 2.442 47 S HA -0.143 4.580 4.470 0.423 0.000 0.236 47 S C 1.726 176.179 174.600 -0.246 0.000 1.007 47 S CA 0.706 58.555 58.200 -0.584 0.000 0.965 47 S CB -0.425 61.837 63.200 -1.564 0.000 0.773 47 S HN 0.278 nan 8.310 nan 0.000 0.504 48 L N 1.590 122.777 121.223 -0.061 0.000 2.465 48 L HA 0.229 4.822 4.340 0.423 0.000 0.224 48 L C 2.573 179.532 176.870 0.150 0.000 1.145 48 L CA 0.914 55.802 54.840 0.079 0.000 0.834 48 L CB -0.809 41.342 42.059 0.154 0.000 0.944 48 L HN 0.342 nan 8.230 nan 0.000 0.451 49 R N -0.022 120.613 120.500 0.225 0.000 2.159 49 R HA -0.186 4.407 4.340 0.423 0.000 0.237 49 R C 1.507 177.864 176.300 0.094 0.000 1.131 49 R CA 1.357 57.592 56.100 0.225 0.000 0.982 49 R CB -0.117 30.291 30.300 0.179 0.000 0.868 49 R HN 0.324 nan 8.270 nan 0.000 0.453 50 D N 0.511 120.933 120.400 0.036 0.000 2.182 50 D HA -0.210 4.683 4.640 0.423 0.000 0.201 50 D C 1.686 177.986 176.300 0.001 0.000 0.986 50 D CA 1.361 55.367 54.000 0.009 0.000 0.847 50 D CB -0.160 40.630 40.800 -0.018 0.000 0.942 50 D HN 0.380 nan 8.370 nan 0.000 0.467 51 M N 0.521 120.117 119.600 -0.007 0.000 2.435 51 M HA -0.119 4.615 4.480 0.423 0.000 0.262 51 M C 1.993 178.276 176.300 -0.028 0.000 1.065 51 M CA 1.287 56.567 55.300 -0.034 0.000 1.076 51 M CB -0.590 31.974 32.600 -0.061 0.000 1.403 51 M HN 0.104 nan 8.290 nan 0.000 0.454 52 T N -1.277 113.278 114.554 0.001 0.000 2.929 52 T HA -0.140 4.464 4.350 0.423 0.000 0.271 52 T C 1.403 176.101 174.700 -0.004 0.000 1.085 52 T CA 0.997 63.100 62.100 0.005 0.000 1.125 52 T CB -0.367 68.523 68.868 0.037 0.000 0.874 52 T HN 0.489 nan 8.240 nan 0.000 0.494 53 K N 0.838 121.235 120.400 -0.005 0.000 2.487 53 K HA 0.121 4.694 4.320 0.423 0.000 0.192 53 K C 1.052 177.640 176.600 -0.020 0.000 1.027 53 K CA 0.332 56.614 56.287 -0.008 0.000 1.054 53 K CB 0.296 32.794 32.500 -0.003 0.000 0.824 53 K HN 0.313 nan 8.250 nan 0.000 0.510 54 E N 0.048 120.228 120.200 -0.033 0.000 2.548 54 E HA 0.099 4.703 4.350 0.423 0.000 0.206 54 E C 0.778 177.345 176.600 -0.055 0.000 1.005 54 E CA 0.002 56.374 56.400 -0.047 0.000 0.951 54 E CB 0.953 30.616 29.700 -0.061 0.000 1.035 54 E HN 0.409 nan 8.360 nan 0.000 0.470 55 G N 1.633 110.406 108.800 -0.044 0.000 2.143 55 G HA2 -0.280 3.933 3.960 0.423 0.000 0.249 55 G HA3 -0.280 3.933 3.960 0.423 0.000 0.249 55 G C 0.257 175.120 174.900 -0.062 0.000 0.981 55 G CA 0.059 45.131 45.100 -0.047 0.000 0.665 55 G HN 0.292 nan 8.290 nan 0.000 0.528 56 I N 2.002 122.531 120.570 -0.070 0.000 2.328 56 I HA 0.291 4.715 4.170 0.423 0.000 0.287 56 I C 0.484 176.559 176.117 -0.070 0.000 1.012 56 I CA -0.575 60.671 61.300 -0.090 0.000 1.195 56 I CB 1.544 39.469 38.000 -0.124 0.000 1.350 56 I HN -0.038 nan 8.210 nan 0.000 0.464 57 T N 6.413 120.921 114.554 -0.076 0.000 2.814 57 T HA 0.281 4.884 4.350 0.423 0.000 0.297 57 T C 0.016 174.661 174.700 -0.091 0.000 0.956 57 T CA -0.353 61.711 62.100 -0.061 0.000 1.123 57 T CB 0.789 69.612 68.868 -0.075 0.000 0.902 57 T HN 0.424 nan 8.240 nan 0.000 0.528 58 V N 3.428 123.296 119.914 -0.077 0.000 2.417 58 V HA 0.744 5.118 4.120 0.423 0.000 0.291 58 V C -0.552 175.398 176.094 -0.240 0.000 1.024 58 V CA -1.218 60.951 62.300 -0.218 0.000 0.861 58 V CB 1.213 32.863 31.823 -0.288 0.000 0.985 58 V HN 0.645 nan 8.190 nan 0.000 0.436 59 L N 5.952 127.023 121.223 -0.252 0.000 2.282 59 L HA 0.789 5.382 4.340 0.423 0.000 0.288 59 L C -1.077 175.652 176.870 -0.236 0.000 1.033 59 L CA -0.014 54.775 54.840 -0.084 0.000 0.807 59 L CB 0.898 43.022 42.059 0.109 0.000 1.209 59 L HN 0.629 nan 8.230 nan 0.000 0.423 60 F N 5.431 125.477 119.950 0.161 0.000 2.522 60 F HA 0.709 5.487 4.527 0.417 0.000 0.324 60 F C -0.592 175.323 175.800 0.191 0.000 1.077 60 F CA -0.314 57.789 58.000 0.173 0.000 0.944 60 F CB 1.754 40.842 39.000 0.147 0.000 1.175 60 F HN 0.541 nan 8.300 nan 0.000 0.468 61 Y N -1.137 119.299 120.300 0.227 0.000 2.604 61 Y HA 0.520 5.323 4.550 0.422 0.000 0.331 61 Y C -2.052 174.044 175.900 0.326 0.000 1.158 61 Y CA -1.862 56.331 58.100 0.156 0.000 1.056 61 Y CB 0.796 39.313 38.460 0.095 0.000 1.330 61 Y HN 0.400 nan 8.280 nan 0.000 0.457 62 D N 3.447 124.029 120.400 0.303 0.000 2.347 62 D HA 0.237 5.130 4.640 0.423 0.000 0.235 62 D C -0.404 176.033 176.300 0.229 0.000 1.149 62 D CA -0.056 54.087 54.000 0.238 0.000 0.850 62 D CB 1.462 42.377 40.800 0.191 0.000 1.061 62 D HN 0.664 nan 8.370 nan 0.000 0.487 63 Q N 0.865 120.779 119.800 0.190 0.000 2.614 63 Q HA 0.136 4.730 4.340 0.423 0.000 0.244 63 Q C 0.236 176.274 176.000 0.062 0.000 1.097 63 Q CA -0.368 55.461 55.803 0.043 0.000 0.986 63 Q CB 0.307 28.887 28.738 -0.263 0.000 1.308 63 Q HN 0.492 nan 8.270 nan 0.000 0.546 64 F N -0.787 119.273 119.950 0.184 0.000 2.635 64 F HA 0.213 4.995 4.527 0.424 0.000 0.379 64 F C 1.337 177.142 175.800 0.009 0.000 1.094 64 F CA 0.090 58.179 58.000 0.149 0.000 1.300 64 F CB -0.353 38.799 39.000 0.253 0.000 1.035 64 F HN 0.704 nan 8.300 nan 0.000 0.581 65 G N 1.659 110.559 108.800 0.167 0.000 2.186 65 G HA2 -0.315 3.898 3.960 0.423 0.000 0.266 65 G HA3 -0.315 3.898 3.960 0.423 0.000 0.266 65 G C -0.088 174.779 174.900 -0.055 0.000 0.982 65 G CA 0.110 45.237 45.100 0.046 0.000 0.670 65 G HN 0.996 nan 8.290 nan 0.000 0.533 66 C N -0.343 118.909 119.300 -0.080 0.000 2.397 66 C HA 0.850 5.563 4.460 0.423 0.000 0.343 66 C C 1.908 176.756 174.990 -0.236 0.000 1.188 66 C CA 0.313 59.245 59.018 -0.144 0.000 1.992 66 C CB 0.802 28.473 27.740 -0.115 0.000 2.358 66 C HN 1.836 nan 8.230 nan 0.000 0.518 67 G N 2.816 111.292 108.800 -0.539 0.000 2.690 67 G HA2 -0.327 3.887 3.960 0.423 0.000 0.334 67 G HA3 -0.327 3.887 3.960 0.423 0.000 0.334 67 G C 0.821 175.320 174.900 -0.668 0.000 1.250 67 G CA 1.115 45.479 45.100 -1.225 0.000 0.994 67 G HN 0.807 nan 8.290 nan 0.000 0.549 68 R N 0.755 121.022 120.500 -0.388 0.000 2.317 68 R HA 0.385 4.979 4.340 0.423 0.000 0.208 68 R C 0.962 177.378 176.300 0.193 0.000 0.914 68 R CA 0.513 56.545 56.100 -0.113 0.000 1.060 68 R CB 0.279 30.393 30.300 -0.311 0.000 1.015 68 R HN 0.275 nan 8.270 nan 0.000 0.498 69 S N 1.467 117.284 115.700 0.195 0.000 2.601 69 S HA 0.051 4.775 4.470 0.423 0.000 0.271 69 S C 0.068 174.823 174.600 0.257 0.000 1.305 69 S CA -0.742 57.636 58.200 0.295 0.000 1.022 69 S CB 1.090 64.440 63.200 0.250 0.000 0.940 69 S HN 0.274 nan 8.310 nan 0.000 0.525 70 E N 1.237 121.609 120.200 0.287 0.000 2.374 70 E HA 0.171 4.774 4.350 0.423 0.000 0.260 70 E C -0.319 176.431 176.600 0.250 0.000 1.101 70 E CA -0.610 55.947 56.400 0.261 0.000 0.907 70 E CB 0.573 30.438 29.700 0.275 0.000 1.014 70 E HN 0.618 nan 8.360 nan 0.000 0.427 71 E N 3.157 123.500 120.200 0.239 0.000 2.200 71 E HA 0.227 4.830 4.350 0.423 0.000 0.283 71 E C -1.960 174.814 176.600 0.290 0.000 1.015 71 E CA -2.320 54.255 56.400 0.291 0.000 0.819 71 E CB 0.877 30.760 29.700 0.304 0.000 1.081 71 E HN 0.452 nan 8.360 nan 0.000 0.397 72 P HA 0.129 nan 4.420 nan 0.000 0.293 72 P C -0.599 176.804 177.300 0.172 0.000 1.304 72 P CA -0.461 62.746 63.100 0.178 0.000 0.767 72 P CB 0.546 32.251 31.700 0.008 0.000 1.247 73 D N -0.718 119.689 120.400 0.011 0.000 2.419 73 D HA -0.077 4.817 4.640 0.423 0.000 0.236 73 D C 1.579 177.769 176.300 -0.184 0.000 1.165 73 D CA 0.235 54.194 54.000 -0.069 0.000 0.882 73 D CB 0.574 41.321 40.800 -0.089 0.000 1.201 73 D HN 0.134 nan 8.370 nan 0.000 0.443 74 Q N 1.280 120.861 119.800 -0.364 0.000 2.197 74 Q HA -0.177 4.417 4.340 0.423 0.000 0.207 74 Q C 2.044 177.785 176.000 -0.431 0.000 0.984 74 Q CA 1.569 56.941 55.803 -0.720 0.000 0.869 74 Q CB -0.528 27.913 28.738 -0.494 0.000 0.906 74 Q HN 0.675 nan 8.270 nan 0.000 0.426 75 S N 0.390 115.953 115.700 -0.228 0.000 2.442 75 S HA -0.081 4.643 4.470 0.423 0.000 0.236 75 S C 1.447 175.972 174.600 -0.125 0.000 1.007 75 S CA 0.769 58.889 58.200 -0.134 0.000 0.965 75 S CB -0.065 63.076 63.200 -0.098 0.000 0.773 75 S HN 0.284 nan 8.310 nan 0.000 0.504 76 K N 0.429 120.704 120.400 -0.209 0.000 2.437 76 K HA 0.250 4.823 4.320 0.423 0.000 0.198 76 K C -0.497 175.917 176.600 -0.310 0.000 1.024 76 K CA -0.133 55.862 56.287 -0.486 0.000 1.148 76 K CB -0.133 31.691 32.500 -1.126 0.000 0.860 76 K HN 0.480 nan 8.250 nan 0.000 0.515 77 F N 2.445 122.258 119.950 -0.227 0.000 2.659 77 F HA 0.018 4.799 4.527 0.424 0.000 0.360 77 F C 0.789 176.673 175.800 0.141 0.000 1.218 77 F CA -0.452 57.593 58.000 0.075 0.000 1.317 77 F CB 0.029 39.116 39.000 0.144 0.000 1.697 77 F HN -0.028 nan 8.300 nan 0.000 0.637 78 T N -3.195 111.528 114.554 0.282 0.000 2.883 78 T HA 0.384 4.987 4.350 0.423 0.000 0.296 78 T C 0.686 175.589 174.700 0.338 0.000 1.117 78 T CA -0.726 61.536 62.100 0.270 0.000 1.006 78 T CB 1.704 70.688 68.868 0.194 0.000 1.191 78 T HN 0.018 nan 8.240 nan 0.000 0.508 79 I N 1.161 121.871 120.570 0.234 0.000 2.226 79 I HA -0.049 4.375 4.170 0.423 0.000 0.245 79 I C 2.094 178.338 176.117 0.212 0.000 1.100 79 I CA 1.341 62.744 61.300 0.171 0.000 1.374 79 I CB -0.520 37.402 38.000 -0.130 0.000 1.057 79 I HN 0.704 nan 8.210 nan 0.000 0.413 80 D N -0.632 119.898 120.400 0.216 0.000 2.123 80 D HA -0.267 4.627 4.640 0.423 0.000 0.196 80 D C 2.087 178.501 176.300 0.189 0.000 0.992 80 D CA 1.385 55.503 54.000 0.196 0.000 0.833 80 D CB -0.406 40.501 40.800 0.178 0.000 0.954 80 D HN 0.403 nan 8.370 nan 0.000 0.455 81 Y N 1.233 121.574 120.300 0.069 0.000 2.242 81 Y HA -0.055 4.748 4.550 0.422 0.000 0.291 81 Y C 2.323 178.264 175.900 0.067 0.000 1.137 81 Y CA 1.833 59.925 58.100 -0.014 0.000 1.181 81 Y CB -0.416 37.916 38.460 -0.214 0.000 0.989 81 Y HN -0.044 nan 8.280 nan 0.000 0.527 82 G N -0.546 108.429 108.800 0.291 0.000 2.422 82 G HA2 -0.230 3.983 3.960 0.423 0.000 0.218 82 G HA3 -0.230 3.983 3.960 0.423 0.000 0.218 82 G C 1.703 176.723 174.900 0.200 0.000 1.146 82 G CA 1.295 46.635 45.100 0.400 0.000 0.769 82 G HN 0.356 nan 8.290 nan 0.000 0.547 83 V N 0.822 120.853 119.914 0.194 0.000 2.295 83 V HA -0.137 4.236 4.120 0.423 0.000 0.246 83 V C 2.844 179.071 176.094 0.221 0.000 1.049 83 V CA 2.030 64.492 62.300 0.270 0.000 1.024 83 V CB -0.319 31.664 31.823 0.267 0.000 0.648 83 V HN 0.301 nan 8.190 nan 0.000 0.447 84 E N -0.052 120.197 120.200 0.083 0.000 2.085 84 E HA -0.265 4.339 4.350 0.423 0.000 0.194 84 E C 2.150 178.662 176.600 -0.147 0.000 0.994 84 E CA 1.499 57.889 56.400 -0.016 0.000 0.801 84 E CB -0.300 29.347 29.700 -0.088 0.000 0.743 84 E HN 0.773 nan 8.360 nan 0.000 0.453 85 E N 0.688 120.743 120.200 -0.242 0.000 2.058 85 E HA -0.182 4.422 4.350 0.423 0.000 0.194 85 E C 2.012 178.521 176.600 -0.152 0.000 0.997 85 E CA 1.163 57.430 56.400 -0.222 0.000 0.801 85 E CB -0.041 29.577 29.700 -0.136 0.000 0.746 85 E HN 0.177 nan 8.360 nan 0.000 0.450 86 A N 1.025 123.816 122.820 -0.049 0.000 1.883 86 A HA -0.254 4.319 4.320 0.423 0.000 0.217 86 A C 2.078 179.565 177.584 -0.161 0.000 1.186 86 A CA 1.948 53.912 52.037 -0.121 0.000 0.624 86 A CB -0.677 18.332 19.000 0.015 0.000 0.822 86 A HN 0.368 nan 8.150 nan 0.000 0.444 87 E N 0.359 120.535 120.200 -0.040 0.000 2.106 87 E HA -0.033 4.571 4.350 0.423 0.000 0.192 87 E C 1.949 178.361 176.600 -0.314 0.000 0.984 87 E CA 1.615 57.885 56.400 -0.217 0.000 0.806 87 E CB -0.527 28.791 29.700 -0.636 0.000 0.750 87 E HN 0.448 nan 8.360 nan 0.000 0.458 88 A N 0.479 123.134 122.820 -0.275 0.000 1.902 88 A HA -0.116 4.458 4.320 0.423 0.000 0.217 88 A C 2.193 179.581 177.584 -0.326 0.000 1.181 88 A CA 1.523 53.397 52.037 -0.271 0.000 0.623 88 A CB -0.776 18.087 19.000 -0.229 0.000 0.818 88 A HN 0.391 nan 8.150 nan 0.000 0.443 89 L N -0.212 120.781 121.223 -0.383 0.000 2.056 89 L HA -0.067 4.526 4.340 0.423 0.000 0.207 89 L C 2.424 178.961 176.870 -0.556 0.000 1.078 89 L CA 2.206 56.736 54.840 -0.517 0.000 0.749 89 L CB -0.610 41.046 42.059 -0.672 0.000 0.901 89 L HN 0.464 nan 8.230 nan 0.000 0.433 90 R N -1.189 119.052 120.500 -0.432 0.000 2.073 90 R HA -0.160 4.433 4.340 0.423 0.000 0.234 90 R C 2.446 178.567 176.300 -0.299 0.000 1.134 90 R CA 1.666 57.580 56.100 -0.310 0.000 0.952 90 R CB -0.463 29.736 30.300 -0.168 0.000 0.850 90 R HN 0.508 nan 8.270 nan 0.000 0.433 91 S N 0.451 115.966 115.700 -0.309 0.000 2.338 91 S HA -0.123 4.600 4.470 0.423 0.000 0.218 91 S C 1.478 175.923 174.600 -0.258 0.000 1.032 91 S CA 1.269 59.310 58.200 -0.264 0.000 0.999 91 S CB -0.087 62.947 63.200 -0.278 0.000 0.905 91 S HN 0.159 nan 8.310 nan 0.000 0.439 92 K N 0.556 120.777 120.400 -0.298 0.000 2.878 92 K HA 0.287 4.860 4.320 0.423 0.000 0.242 92 K C 0.409 176.787 176.600 -0.370 0.000 0.985 92 K CA 0.127 56.245 56.287 -0.281 0.000 1.168 92 K CB -0.040 32.304 32.500 -0.261 0.000 0.993 92 K HN 0.383 nan 8.250 nan 0.000 0.476 93 L N -2.292 118.655 121.223 -0.460 0.000 2.824 93 L HA 0.248 4.841 4.340 0.423 0.000 0.284 93 L C -0.037 176.490 176.870 -0.572 0.000 1.031 93 L CA 0.522 54.962 54.840 -0.666 0.000 1.226 93 L CB 0.404 41.782 42.059 -1.135 0.000 2.283 93 L HN 0.042 nan 8.230 nan 0.000 0.569 94 F N -0.139 119.707 119.950 -0.173 0.000 2.746 94 F HA 0.678 5.459 4.527 0.423 0.000 0.320 94 F C 1.623 177.356 175.800 -0.111 0.000 1.097 94 F CA -0.133 57.789 58.000 -0.130 0.000 1.195 94 F CB -0.212 38.708 39.000 -0.132 0.000 1.056 94 F HN 0.117 nan 8.300 nan 0.000 0.562 95 G N 1.678 110.479 108.800 0.001 0.000 2.565 95 G HA2 -0.353 3.861 3.960 0.423 0.000 0.295 95 G HA3 -0.353 3.861 3.960 0.423 0.000 0.295 95 G C 0.834 175.720 174.900 -0.023 0.000 1.165 95 G CA 0.521 45.607 45.100 -0.024 0.000 0.977 95 G HN 0.275 nan 8.290 nan 0.000 0.546 96 N N 2.411 121.115 118.700 0.007 0.000 2.251 96 N HA 0.159 5.152 4.740 0.423 0.000 0.217 96 N C 0.206 175.748 175.510 0.053 0.000 1.124 96 N CA 0.349 53.420 53.050 0.035 0.000 0.843 96 N CB 0.567 39.080 38.487 0.043 0.000 1.024 96 N HN 0.707 nan 8.380 nan 0.000 0.501 97 E N 1.256 121.478 120.200 0.036 0.000 2.392 97 E HA 0.065 4.669 4.350 0.423 0.000 0.264 97 E C -0.003 176.594 176.600 -0.004 0.000 1.024 97 E CA 0.063 56.465 56.400 0.003 0.000 0.903 97 E CB 0.808 30.490 29.700 -0.030 0.000 0.963 97 E HN -0.158 nan 8.360 nan 0.000 0.432 98 K N 2.181 122.555 120.400 -0.043 0.000 2.297 98 K HA 0.276 4.849 4.320 0.423 0.000 0.286 98 K C -0.445 176.060 176.600 -0.158 0.000 1.053 98 K CA -0.257 55.984 56.287 -0.076 0.000 0.940 98 K CB 1.008 33.435 32.500 -0.121 0.000 1.019 98 K HN 0.199 nan 8.250 nan 0.000 0.475 99 V N 3.344 123.168 119.914 -0.150 0.000 2.960 99 V HA 0.454 4.828 4.120 0.423 0.000 0.315 99 V C -0.323 175.650 176.094 -0.202 0.000 1.087 99 V CA -1.005 61.192 62.300 -0.172 0.000 0.982 99 V CB 1.402 33.143 31.823 -0.136 0.000 1.039 99 V HN 0.487 nan 8.190 nan 0.000 0.437 100 F N 2.226 122.128 119.950 -0.081 0.000 2.385 100 F HA 0.550 5.335 4.527 0.429 0.000 0.336 100 F C 0.120 175.891 175.800 -0.047 0.000 1.100 100 F CA -0.211 57.767 58.000 -0.036 0.000 1.116 100 F CB 1.074 40.054 39.000 -0.032 0.000 1.166 100 F HN 0.149 nan 8.300 nan 0.000 0.511 101 L N 5.627 126.943 121.223 0.155 0.000 2.341 101 L HA 0.529 5.123 4.340 0.423 0.000 0.278 101 L C -0.981 175.932 176.870 0.072 0.000 1.005 101 L CA -0.727 54.136 54.840 0.039 0.000 0.818 101 L CB 1.567 43.592 42.059 -0.056 0.000 1.259 101 L HN 0.574 nan 8.230 nan 0.000 0.418 102 M N 4.230 123.846 119.600 0.026 0.000 2.395 102 M HA 0.648 5.382 4.480 0.423 0.000 0.307 102 M C -1.108 175.195 176.300 0.005 0.000 1.091 102 M CA -0.375 54.941 55.300 0.027 0.000 0.919 102 M CB 1.710 34.320 32.600 0.017 0.000 1.662 102 M HN 0.608 nan 8.290 nan 0.000 0.440 103 G N 1.720 110.528 108.800 0.014 0.000 2.638 103 G HA2 0.544 4.757 3.960 0.423 0.000 0.302 103 G HA3 0.544 4.757 3.960 0.423 0.000 0.302 103 G C -1.803 173.112 174.900 0.025 0.000 1.365 103 G CA -0.448 44.651 45.100 -0.001 0.000 0.987 103 G HN 0.737 nan 8.290 nan 0.000 0.495 104 S N 1.314 117.039 115.700 0.042 0.000 2.449 104 S HA 0.612 5.336 4.470 0.423 0.000 0.310 104 S C 1.137 175.822 174.600 0.141 0.000 1.096 104 S CA 0.957 59.197 58.200 0.066 0.000 1.095 104 S CB 0.748 64.012 63.200 0.108 0.000 1.007 104 S HN 2.522 nan 8.310 nan 0.000 0.474 105 S N 4.860 120.634 115.700 0.124 0.000 4.150 105 S HA -0.410 4.314 4.470 0.423 0.000 0.551 105 S C 0.984 175.718 174.600 0.224 0.000 1.874 105 S CA 1.802 60.170 58.200 0.280 0.000 4.241 105 S CB -2.087 61.438 63.200 0.543 0.000 0.292 105 S HN 1.726 nan 8.310 nan 0.000 0.469 106 Y N 3.106 123.492 120.300 0.143 0.000 2.207 106 Y HA 0.112 4.915 4.550 0.422 0.000 0.287 106 Y C 2.670 178.572 175.900 0.002 0.000 1.156 106 Y CA 2.385 60.513 58.100 0.046 0.000 1.182 106 Y CB -1.128 37.352 38.460 0.033 0.000 0.979 106 Y HN 0.722 nan 8.280 nan 0.000 0.521 107 G N -0.428 108.316 108.800 -0.093 0.000 2.470 107 G HA2 -0.196 4.017 3.960 0.423 0.000 0.220 107 G HA3 -0.196 4.017 3.960 0.423 0.000 0.220 107 G C 1.767 176.572 174.900 -0.158 0.000 1.121 107 G CA 0.654 45.624 45.100 -0.216 0.000 0.766 107 G HN 0.615 nan 8.290 nan 0.000 0.553 108 G N 1.058 109.826 108.800 -0.053 0.000 2.404 108 G HA2 0.090 4.304 3.960 0.423 0.000 0.215 108 G HA3 0.090 4.304 3.960 0.423 0.000 0.215 108 G C 2.041 176.946 174.900 0.009 0.000 1.174 108 G CA 1.384 46.490 45.100 0.009 0.000 0.780 108 G HN 0.557 nan 8.290 nan 0.000 0.537 109 A N 0.530 123.327 122.820 -0.038 0.000 1.877 109 A HA 0.024 4.598 4.320 0.423 0.000 0.216 109 A C 2.362 179.883 177.584 -0.106 0.000 1.186 109 A CA 1.733 53.776 52.037 0.010 0.000 0.620 109 A CB -0.522 18.360 19.000 -0.197 0.000 0.822 109 A HN 0.443 nan 8.150 nan 0.000 0.443 110 L N -0.202 120.785 121.223 -0.394 0.000 2.046 110 L HA -0.086 4.508 4.340 0.423 0.000 0.208 110 L C 2.654 179.507 176.870 -0.028 0.000 1.077 110 L CA 2.227 56.879 54.840 -0.314 0.000 0.747 110 L CB -0.782 40.963 42.059 -0.522 0.000 0.896 110 L HN 0.349 nan 8.230 nan 0.000 0.432 111 A N -0.688 122.120 122.820 -0.021 0.000 1.933 111 A HA -0.152 4.421 4.320 0.423 0.000 0.218 111 A C 2.252 179.938 177.584 0.171 0.000 1.175 111 A CA 1.903 53.982 52.037 0.071 0.000 0.628 111 A CB -0.820 18.199 19.000 0.032 0.000 0.814 111 A HN 0.508 nan 8.150 nan 0.000 0.444 112 L N -0.846 120.475 121.223 0.163 0.000 2.027 112 L HA -0.177 4.417 4.340 0.423 0.000 0.206 112 L C 3.119 180.122 176.870 0.223 0.000 1.074 112 L CA 1.062 56.019 54.840 0.195 0.000 0.745 112 L CB -0.590 41.601 42.059 0.220 0.000 0.898 112 L HN 0.423 nan 8.230 nan 0.000 0.433 113 A N -0.622 122.365 122.820 0.277 0.000 1.908 113 A HA -0.301 4.272 4.320 0.423 0.000 0.218 113 A C 2.211 179.916 177.584 0.203 0.000 1.181 113 A CA 1.746 53.946 52.037 0.271 0.000 0.627 113 A CB -0.970 18.224 19.000 0.322 0.000 0.818 113 A HN 0.487 nan 8.150 nan 0.000 0.445 114 Y N 0.558 120.934 120.300 0.126 0.000 2.097 114 Y HA -0.146 4.659 4.550 0.424 0.000 0.282 114 Y C 2.686 178.673 175.900 0.145 0.000 1.152 114 Y CA 1.700 59.899 58.100 0.165 0.000 1.136 114 Y CB -0.513 38.041 38.460 0.156 0.000 0.975 114 Y HN 0.317 nan 8.280 nan 0.000 0.498 115 A N -0.429 122.585 122.820 0.323 0.000 1.908 115 A HA -0.209 4.364 4.320 0.423 0.000 0.218 115 A C 2.304 179.908 177.584 0.032 0.000 1.181 115 A CA 2.134 54.289 52.037 0.196 0.000 0.627 115 A CB -1.431 17.682 19.000 0.187 0.000 0.818 115 A HN 0.383 nan 8.150 nan 0.000 0.445 116 V N -0.133 119.794 119.914 0.022 0.000 2.392 116 V HA -0.270 4.103 4.120 0.423 0.000 0.249 116 V C 2.502 178.515 176.094 -0.134 0.000 1.059 116 V CA 2.541 64.820 62.300 -0.035 0.000 1.051 116 V CB -0.541 31.277 31.823 -0.007 0.000 0.658 116 V HN 0.734 nan 8.190 nan 0.000 0.455 117 K N -1.494 118.754 120.400 -0.252 0.000 2.244 117 K HA 0.022 4.596 4.320 0.423 0.000 0.200 117 K C 0.919 177.132 176.600 -0.646 0.000 1.052 117 K CA 0.501 56.483 56.287 -0.507 0.000 0.980 117 K CB 0.329 32.387 32.500 -0.736 0.000 0.838 117 K HN 0.475 nan 8.250 nan 0.000 0.481 118 Y N 1.628 121.716 120.300 -0.353 0.000 2.713 118 Y HA 0.157 4.960 4.550 0.421 0.000 0.269 118 Y C 1.091 176.894 175.900 -0.162 0.000 1.106 118 Y CA -0.659 57.235 58.100 -0.343 0.000 1.174 118 Y CB 0.440 38.487 38.460 -0.689 0.000 1.186 118 Y HN 0.153 nan 8.280 nan 0.000 0.555 119 Q N -0.209 119.597 119.800 0.009 0.000 2.291 119 Q HA -0.207 4.386 4.340 0.423 0.000 0.206 119 Q C 0.520 176.524 176.000 0.007 0.000 0.976 119 Q CA 2.069 57.907 55.803 0.059 0.000 0.875 119 Q CB -0.532 28.218 28.738 0.021 0.000 0.927 119 Q HN 0.565 nan 8.270 nan 0.000 0.450 120 D N -0.048 120.304 120.400 -0.079 0.000 2.309 120 D HA -0.192 4.702 4.640 0.423 0.000 0.212 120 D C 1.182 177.359 176.300 -0.204 0.000 0.968 120 D CA 1.052 54.950 54.000 -0.170 0.000 0.882 120 D CB -0.181 40.468 40.800 -0.252 0.000 0.918 120 D HN 0.381 nan 8.370 nan 0.000 0.503 121 H N -0.482 118.620 119.070 0.053 0.000 2.551 121 H HA 0.331 5.140 4.556 0.422 0.000 0.271 121 H C 0.157 175.502 175.328 0.028 0.000 0.984 121 H CA -0.011 56.066 56.048 0.048 0.000 1.164 121 H CB 0.470 30.288 29.762 0.094 0.000 1.437 121 H HN 0.221 nan 8.280 nan 0.000 0.550 122 L N 0.284 121.562 121.223 0.091 0.000 2.334 122 L HA 0.303 4.897 4.340 0.423 0.000 0.273 122 L C 1.311 178.063 176.870 -0.196 0.000 1.013 122 L CA -0.415 54.410 54.840 -0.024 0.000 0.816 122 L CB 2.567 44.671 42.059 0.074 0.000 1.278 122 L HN -0.133 nan 8.230 nan 0.000 0.431 123 K N 0.466 120.584 120.400 -0.471 0.000 2.354 123 K HA 0.315 4.888 4.320 0.423 0.000 0.194 123 K C 0.241 176.465 176.600 -0.626 0.000 1.045 123 K CA 0.233 56.120 56.287 -0.668 0.000 1.026 123 K CB 0.781 32.610 32.500 -1.119 0.000 0.866 123 K HN 0.837 nan 8.250 nan 0.000 0.530 124 G N 0.755 109.296 108.800 -0.432 0.000 2.519 124 G HA2 0.394 4.608 3.960 0.423 0.000 0.292 124 G HA3 0.394 4.608 3.960 0.423 0.000 0.292 124 G C -2.583 172.485 174.900 0.281 0.000 1.507 124 G CA -0.789 44.359 45.100 0.080 0.000 0.806 124 G HN 0.028 nan 8.290 nan 0.000 0.523 125 L N 0.341 121.772 121.223 0.347 0.000 2.386 125 L HA 0.910 5.503 4.340 0.423 0.000 0.271 125 L C -1.299 175.676 176.870 0.175 0.000 0.993 125 L CA -0.944 54.038 54.840 0.236 0.000 0.819 125 L CB 1.781 43.933 42.059 0.155 0.000 1.294 125 L HN 0.445 nan 8.230 nan 0.000 0.414 126 I N 5.276 125.907 120.570 0.101 0.000 2.447 126 I HA 0.520 4.944 4.170 0.423 0.000 0.287 126 I C -0.901 175.221 176.117 0.008 0.000 1.023 126 I CA -0.425 60.863 61.300 -0.019 0.000 1.083 126 I CB 2.098 40.083 38.000 -0.024 0.000 1.245 126 I HN 0.220 nan 8.210 nan 0.000 0.434 127 V N 4.798 124.709 119.914 -0.004 0.000 2.407 127 V HA 0.488 4.861 4.120 0.423 0.000 0.291 127 V C -0.322 175.799 176.094 0.045 0.000 1.018 127 V CA -0.440 61.882 62.300 0.036 0.000 0.842 127 V CB 1.607 33.464 31.823 0.056 0.000 0.996 127 V HN 0.737 nan 8.190 nan 0.000 0.426 128 S N 3.247 118.979 115.700 0.054 0.000 2.498 128 S HA 0.598 5.322 4.470 0.423 0.000 0.324 128 S C 0.898 175.493 174.600 -0.008 0.000 1.071 128 S CA 0.107 58.336 58.200 0.048 0.000 1.113 128 S CB 1.246 64.497 63.200 0.085 0.000 0.976 128 S HN 1.479 nan 8.310 nan 0.000 0.462 129 G N 2.841 111.660 108.800 0.032 0.000 2.249 129 G HA2 -0.181 4.032 3.960 0.423 0.000 0.273 129 G HA3 -0.181 4.032 3.960 0.423 0.000 0.273 129 G C 0.417 175.431 174.900 0.191 0.000 1.036 129 G CA 0.009 45.163 45.100 0.091 0.000 0.824 129 G HN 1.001 nan 8.290 nan 0.000 0.504 130 G N -1.013 107.874 108.800 0.145 0.000 2.525 130 G HA2 0.964 5.178 3.960 0.423 0.000 0.287 130 G HA3 0.964 5.178 3.960 0.423 0.000 0.287 130 G C -0.174 174.836 174.900 0.184 0.000 1.350 130 G CA -0.334 44.862 45.100 0.159 0.000 1.039 130 G HN 1.619 nan 8.290 nan 0.000 0.513 131 L N -3.590 117.758 121.223 0.208 0.000 2.612 131 L HA 0.630 5.223 4.340 0.423 0.000 0.256 131 L C 0.388 177.446 176.870 0.314 0.000 0.949 131 L CA -0.457 54.523 54.840 0.234 0.000 0.867 131 L CB 1.961 44.168 42.059 0.247 0.000 1.417 131 L HN 0.506 nan 8.230 nan 0.000 0.414 132 S N -0.833 114.999 115.700 0.220 0.000 2.539 132 S HA 0.362 5.086 4.470 0.423 0.000 0.221 132 S C 0.444 175.030 174.600 -0.022 0.000 0.987 132 S CA 0.330 58.602 58.200 0.120 0.000 0.929 132 S CB 0.119 63.338 63.200 0.032 0.000 0.832 132 S HN 0.872 nan 8.310 nan 0.000 0.492 133 S N 0.084 115.861 115.700 0.129 0.000 2.689 133 S HA 0.468 5.192 4.470 0.423 0.000 0.274 133 S C 0.463 175.184 174.600 0.202 0.000 1.176 133 S CA -0.559 57.699 58.200 0.096 0.000 1.014 133 S CB 1.322 64.543 63.200 0.034 0.000 1.071 133 S HN 0.037 nan 8.310 nan 0.000 0.478 134 V N 6.630 126.710 119.914 0.276 0.000 2.323 134 V HA 0.019 4.393 4.120 0.423 0.000 0.244 134 V C -1.024 175.167 176.094 0.161 0.000 1.041 134 V CA 1.428 63.878 62.300 0.249 0.000 1.025 134 V CB -1.215 30.778 31.823 0.285 0.000 0.656 134 V HN 0.613 nan 8.190 nan 0.000 0.451 135 P HA -0.188 nan 4.420 nan 0.000 0.216 135 P C 1.938 179.290 177.300 0.087 0.000 1.153 135 P CA 1.372 64.529 63.100 0.095 0.000 0.858 135 P CB -0.080 31.663 31.700 0.072 0.000 0.789 136 L N -0.943 120.331 121.223 0.084 0.000 2.017 136 L HA -0.129 4.465 4.340 0.423 0.000 0.208 136 L C 1.989 178.914 176.870 0.092 0.000 1.073 136 L CA 2.251 57.138 54.840 0.077 0.000 0.745 136 L CB -1.704 40.396 42.059 0.069 0.000 0.894 136 L HN -0.068 nan 8.230 nan 0.000 0.432 137 T N -0.796 113.826 114.554 0.114 0.000 2.720 137 T HA -0.177 4.427 4.350 0.423 0.000 0.268 137 T C 1.973 176.742 174.700 0.116 0.000 1.037 137 T CA 1.724 63.898 62.100 0.122 0.000 1.144 137 T CB -0.469 68.488 68.868 0.149 0.000 0.864 137 T HN 0.233 nan 8.240 nan 0.000 0.444 138 V N 1.653 121.635 119.914 0.114 0.000 2.295 138 V HA -0.206 4.168 4.120 0.423 0.000 0.246 138 V C 2.515 178.669 176.094 0.099 0.000 1.049 138 V CA 1.838 64.204 62.300 0.110 0.000 1.024 138 V CB -0.588 31.297 31.823 0.102 0.000 0.648 138 V HN 0.469 nan 8.190 nan 0.000 0.447 139 K N -0.186 120.265 120.400 0.086 0.000 2.044 139 K HA -0.251 4.323 4.320 0.423 0.000 0.210 139 K C 2.188 178.833 176.600 0.075 0.000 1.049 139 K CA 1.877 58.208 56.287 0.075 0.000 0.927 139 K CB -0.147 32.391 32.500 0.064 0.000 0.713 139 K HN 0.431 nan 8.250 nan 0.000 0.443 140 E N 0.484 120.731 120.200 0.078 0.000 2.051 140 E HA -0.190 4.414 4.350 0.423 0.000 0.192 140 E C 2.090 178.736 176.600 0.077 0.000 0.991 140 E CA 1.459 57.901 56.400 0.071 0.000 0.799 140 E CB -0.194 29.548 29.700 0.071 0.000 0.748 140 E HN 0.478 nan 8.360 nan 0.000 0.449 141 M N 0.456 120.119 119.600 0.106 0.000 2.213 141 M HA -0.162 4.571 4.480 0.423 0.000 0.263 141 M C 1.806 178.179 176.300 0.122 0.000 1.062 141 M CA 1.177 56.567 55.300 0.150 0.000 1.105 141 M CB -0.465 32.250 32.600 0.192 0.000 1.385 141 M HN 0.114 nan 8.290 nan 0.000 0.417 142 N N -0.162 118.596 118.700 0.097 0.000 2.223 142 N HA -0.172 4.822 4.740 0.423 0.000 0.185 142 N C 1.800 177.355 175.510 0.076 0.000 1.016 142 N CA 0.755 53.853 53.050 0.079 0.000 0.863 142 N CB -0.117 38.417 38.487 0.079 0.000 0.983 142 N HN 0.319 nan 8.380 nan 0.000 0.429 143 R N 1.398 121.942 120.500 0.074 0.000 2.075 143 R HA -0.024 4.569 4.340 0.423 0.000 0.232 143 R C 2.004 178.351 176.300 0.078 0.000 1.126 143 R CA 0.826 56.967 56.100 0.068 0.000 0.963 143 R CB -0.182 30.153 30.300 0.058 0.000 0.858 143 R HN 0.184 nan 8.270 nan 0.000 0.435 144 L N 0.816 122.082 121.223 0.072 0.000 2.079 144 L HA -0.209 4.385 4.340 0.423 0.000 0.210 144 L C 2.376 179.356 176.870 0.183 0.000 1.081 144 L CA 0.793 55.670 54.840 0.062 0.000 0.752 144 L CB -0.443 41.546 42.059 -0.117 0.000 0.896 144 L HN 0.275 nan 8.230 nan 0.000 0.433 145 I N -0.015 120.659 120.570 0.173 0.000 2.179 145 I HA -0.271 4.153 4.170 0.423 0.000 0.242 145 I C 2.150 178.342 176.117 0.126 0.000 1.088 145 I CA 1.555 62.931 61.300 0.127 0.000 1.357 145 I CB -1.132 36.863 38.000 -0.008 0.000 1.051 145 I HN 0.306 nan 8.210 nan 0.000 0.409 146 D N 0.757 121.217 120.400 0.100 0.000 2.218 146 D HA -0.176 4.718 4.640 0.423 0.000 0.204 146 D C 1.946 178.309 176.300 0.105 0.000 0.976 146 D CA 0.941 54.995 54.000 0.091 0.000 0.853 146 D CB -0.069 40.775 40.800 0.073 0.000 0.939 146 D HN 0.506 nan 8.370 nan 0.000 0.481 147 E N -0.254 120.022 120.200 0.127 0.000 2.371 147 E HA -0.017 4.586 4.350 0.423 0.000 0.194 147 E C 0.367 177.074 176.600 0.177 0.000 1.012 147 E CA -0.262 56.221 56.400 0.139 0.000 0.860 147 E CB 0.330 30.116 29.700 0.142 0.000 0.811 147 E HN 0.093 nan 8.360 nan 0.000 0.502 148 L N 1.966 123.320 121.223 0.218 0.000 2.464 148 L HA 0.100 4.693 4.340 0.423 0.000 0.264 148 L C -1.977 175.014 176.870 0.201 0.000 1.199 148 L CA -1.691 53.322 54.840 0.288 0.000 0.818 148 L CB -0.070 42.207 42.059 0.364 0.000 1.102 148 L HN -0.093 nan 8.230 nan 0.000 0.473 149 P HA -0.015 nan 4.420 nan 0.000 0.268 149 P C 0.010 177.322 177.300 0.020 0.000 1.204 149 P CA 0.004 63.145 63.100 0.070 0.000 0.768 149 P CB 0.636 32.342 31.700 0.010 0.000 0.842 150 A N 4.492 127.309 122.820 -0.005 0.000 1.954 150 A HA -0.301 4.273 4.320 0.423 0.000 0.222 150 A C 2.239 179.778 177.584 -0.074 0.000 1.199 150 A CA 2.535 54.560 52.037 -0.020 0.000 0.657 150 A CB -1.340 17.644 19.000 -0.026 0.000 0.823 150 A HN 0.664 nan 8.150 nan 0.000 0.463 151 K N -1.667 118.616 120.400 -0.195 0.000 2.059 151 K HA -0.241 4.333 4.320 0.423 0.000 0.212 151 K C 1.747 178.132 176.600 -0.359 0.000 1.050 151 K CA 2.371 58.442 56.287 -0.360 0.000 0.927 151 K CB -0.356 31.759 32.500 -0.642 0.000 0.714 151 K HN 0.674 nan 8.250 nan 0.000 0.447 152 Y N -0.640 119.615 120.300 -0.074 0.000 2.389 152 Y HA 0.101 4.906 4.550 0.425 0.000 0.292 152 Y C 2.497 178.414 175.900 0.028 0.000 1.117 152 Y CA 0.441 58.520 58.100 -0.035 0.000 1.195 152 Y CB -0.070 38.335 38.460 -0.092 0.000 1.076 152 Y HN 0.012 nan 8.280 nan 0.000 0.548 153 R N 1.046 121.647 120.500 0.169 0.000 2.083 153 R HA -0.189 4.404 4.340 0.423 0.000 0.237 153 R C 1.254 177.616 176.300 0.104 0.000 1.137 153 R CA 2.277 58.453 56.100 0.126 0.000 0.951 153 R CB -0.299 30.061 30.300 0.100 0.000 0.851 153 R HN 0.301 nan 8.270 nan 0.000 0.434 154 D N 0.317 120.762 120.400 0.075 0.000 2.117 154 D HA -0.134 4.759 4.640 0.423 0.000 0.197 154 D C 1.794 178.160 176.300 0.110 0.000 0.987 154 D CA 1.452 55.488 54.000 0.060 0.000 0.829 154 D CB -0.284 40.528 40.800 0.019 0.000 0.961 154 D HN 0.409 nan 8.370 nan 0.000 0.460 155 A N 1.371 124.302 122.820 0.184 0.000 1.908 155 A HA -0.159 4.414 4.320 0.423 0.000 0.218 155 A C 2.221 180.103 177.584 0.498 0.000 1.181 155 A CA 0.915 53.181 52.037 0.381 0.000 0.627 155 A CB -0.477 18.742 19.000 0.365 0.000 0.818 155 A HN 0.114 nan 8.150 nan 0.000 0.445 156 I N -0.125 120.658 120.570 0.355 0.000 2.252 156 I HA -0.195 4.229 4.170 0.423 0.000 0.245 156 I C 2.175 178.512 176.117 0.368 0.000 1.102 156 I CA 1.615 63.171 61.300 0.426 0.000 1.385 156 I CB -1.155 36.948 38.000 0.171 0.000 1.064 156 I HN 0.379 nan 8.210 nan 0.000 0.414 157 K N 0.447 120.967 120.400 0.199 0.000 2.155 157 K HA -0.147 4.426 4.320 0.423 0.000 0.203 157 K C 2.083 178.709 176.600 0.044 0.000 1.052 157 K CA 0.768 57.125 56.287 0.115 0.000 0.948 157 K CB 0.100 32.642 32.500 0.070 0.000 0.728 157 K HN 0.239 nan 8.250 nan 0.000 0.448 158 K N 0.534 120.935 120.400 0.000 0.000 1.991 158 K HA -0.109 4.464 4.320 0.423 0.000 0.208 158 K C 1.902 178.345 176.600 -0.261 0.000 1.038 158 K CA 1.281 57.452 56.287 -0.194 0.000 0.943 158 K CB -0.162 32.105 32.500 -0.388 0.000 0.736 158 K HN 0.021 nan 8.250 nan 0.000 0.440 159 Y N 0.269 120.543 120.300 -0.043 0.000 2.293 159 Y HA -0.017 4.787 4.550 0.422 0.000 0.291 159 Y C 2.371 177.975 175.900 -0.493 0.000 1.137 159 Y CA 1.075 59.032 58.100 -0.239 0.000 1.202 159 Y CB -0.571 37.755 38.460 -0.223 0.000 0.990 159 Y HN 0.335 nan 8.280 nan 0.000 0.537 160 G N -1.439 107.254 108.800 -0.179 0.000 2.443 160 G HA2 -0.248 3.966 3.960 0.423 0.000 0.219 160 G HA3 -0.248 3.966 3.960 0.423 0.000 0.219 160 G C 1.866 176.678 174.900 -0.148 0.000 1.131 160 G CA 1.155 46.131 45.100 -0.205 0.000 0.775 160 G HN 0.389 nan 8.290 nan 0.000 0.547 161 S N 0.471 116.117 115.700 -0.090 0.000 2.470 161 S HA -0.034 4.690 4.470 0.423 0.000 0.225 161 S C 2.330 176.867 174.600 -0.106 0.000 1.006 161 S CA 1.382 59.544 58.200 -0.063 0.000 0.934 161 S CB -0.183 62.993 63.200 -0.041 0.000 0.778 161 S HN 0.476 nan 8.310 nan 0.000 0.517 162 S N -0.396 115.202 115.700 -0.171 0.000 2.557 162 S HA 0.415 5.138 4.470 0.423 0.000 0.223 162 S C 1.267 175.743 174.600 -0.208 0.000 0.969 162 S CA 0.527 58.635 58.200 -0.154 0.000 0.927 162 S CB 0.012 63.128 63.200 -0.141 0.000 0.806 162 S HN 0.968 nan 8.310 nan 0.000 0.489 163 G N 1.133 109.710 108.800 -0.371 0.000 2.221 163 G HA2 -0.242 3.971 3.960 0.423 0.000 0.265 163 G HA3 -0.242 3.971 3.960 0.423 0.000 0.265 163 G C 0.078 174.612 174.900 -0.610 0.000 1.041 163 G CA 0.229 45.009 45.100 -0.533 0.000 0.807 163 G HN 0.636 nan 8.290 nan 0.000 0.502 164 S N 0.160 115.476 115.700 -0.640 0.000 3.334 164 S HA 0.425 5.148 4.470 0.423 0.000 0.188 164 S C 1.024 175.302 174.600 -0.537 0.000 1.404 164 S CA -0.504 57.475 58.200 -0.369 0.000 1.040 164 S CB -0.105 63.048 63.200 -0.077 0.000 1.352 164 S HN 0.423 nan 8.310 nan 0.000 0.501 165 Y N 1.309 121.452 120.300 -0.262 0.000 2.616 165 Y HA -0.038 4.766 4.550 0.422 0.000 0.296 165 Y C 2.433 178.337 175.900 0.006 0.000 1.154 165 Y CA 0.272 58.237 58.100 -0.225 0.000 1.325 165 Y CB -0.023 38.403 38.460 -0.057 0.000 1.007 165 Y HN 0.468 nan 8.280 nan 0.000 0.542 166 E N 0.892 121.135 120.200 0.071 0.000 2.385 166 E HA -0.086 4.517 4.350 0.423 0.000 0.194 166 E C -0.095 176.502 176.600 -0.005 0.000 1.013 166 E CA 0.113 56.544 56.400 0.052 0.000 0.866 166 E CB -0.725 28.994 29.700 0.032 0.000 0.832 166 E HN 0.381 nan 8.360 nan 0.000 0.500 167 N N 3.427 122.077 118.700 -0.082 0.000 2.412 167 N HA -0.035 4.958 4.740 0.423 0.000 0.254 167 N C -1.365 174.055 175.510 -0.149 0.000 1.232 167 N CA -0.811 52.110 53.050 -0.214 0.000 0.880 167 N CB 1.031 39.150 38.487 -0.614 0.000 1.076 167 N HN -0.170 nan 8.380 nan 0.000 0.458 168 P HA -0.169 nan 4.420 nan 0.000 0.216 168 P C 0.300 177.552 177.300 -0.081 0.000 1.153 168 P CA 1.504 64.555 63.100 -0.081 0.000 0.848 168 P CB 0.228 31.889 31.700 -0.066 0.000 0.787 169 E N -1.014 119.091 120.200 -0.159 0.000 2.051 169 E HA -0.212 4.391 4.350 0.423 0.000 0.192 169 E C 2.270 178.866 176.600 -0.006 0.000 0.991 169 E CA 0.994 57.344 56.400 -0.084 0.000 0.799 169 E CB -0.705 28.938 29.700 -0.097 0.000 0.748 169 E HN 0.250 nan 8.360 nan 0.000 0.449 170 Y N 1.851 121.999 120.300 -0.254 0.000 2.114 170 Y HA -0.301 4.503 4.550 0.424 0.000 0.284 170 Y C 2.527 178.452 175.900 0.041 0.000 1.143 170 Y CA 2.069 60.145 58.100 -0.039 0.000 1.135 170 Y CB -0.217 38.188 38.460 -0.091 0.000 0.980 170 Y HN -0.046 nan 8.280 nan 0.000 0.499 171 Q N 0.798 120.629 119.800 0.051 0.000 2.181 171 Q HA -0.236 4.358 4.340 0.423 0.000 0.205 171 Q C 2.216 178.171 176.000 -0.075 0.000 0.980 171 Q CA 2.178 57.962 55.803 -0.032 0.000 0.862 171 Q CB -0.385 28.359 28.738 0.010 0.000 0.905 171 Q HN 0.707 nan 8.270 nan 0.000 0.429 172 E N -1.314 118.878 120.200 -0.013 0.000 2.106 172 E HA -0.156 4.447 4.350 0.423 0.000 0.192 172 E C 1.663 178.299 176.600 0.060 0.000 0.984 172 E CA 0.897 57.321 56.400 0.040 0.000 0.806 172 E CB -0.159 29.604 29.700 0.105 0.000 0.750 172 E HN 0.448 nan 8.360 nan 0.000 0.458 173 A N 0.408 123.292 122.820 0.107 0.000 1.930 173 A HA -0.092 4.481 4.320 0.423 0.000 0.217 173 A C 2.347 179.933 177.584 0.004 0.000 1.175 173 A CA 1.105 53.219 52.037 0.130 0.000 0.627 173 A CB -0.466 18.659 19.000 0.208 0.000 0.815 173 A HN 0.208 nan 8.150 nan 0.000 0.443 174 V N 0.960 120.808 119.914 -0.110 0.000 2.295 174 V HA -0.274 4.099 4.120 0.423 0.000 0.246 174 V C 2.452 178.442 176.094 -0.174 0.000 1.049 174 V CA 2.124 64.369 62.300 -0.092 0.000 1.024 174 V CB -0.945 30.678 31.823 -0.334 0.000 0.648 174 V HN 0.704 nan 8.190 nan 0.000 0.447 175 N N -0.801 117.790 118.700 -0.183 0.000 2.104 175 N HA -0.250 4.744 4.740 0.423 0.000 0.190 175 N C 2.016 177.621 175.510 0.159 0.000 1.024 175 N CA 1.959 54.961 53.050 -0.080 0.000 0.853 175 N CB -0.165 38.292 38.487 -0.049 0.000 1.008 175 N HN 0.598 nan 8.380 nan 0.000 0.424 176 Y N 0.892 121.126 120.300 -0.110 0.000 2.097 176 Y HA -0.257 4.550 4.550 0.427 0.000 0.282 176 Y C 2.261 178.164 175.900 0.005 0.000 1.152 176 Y CA 1.771 59.737 58.100 -0.223 0.000 1.136 176 Y CB -0.957 36.985 38.460 -0.864 0.000 0.975 176 Y HN 0.049 nan 8.280 nan 0.000 0.498 177 F N -0.498 119.456 119.950 0.007 0.000 2.120 177 F HA -0.318 4.465 4.527 0.426 0.000 0.300 177 F C 1.870 177.826 175.800 0.258 0.000 1.095 177 F CA 1.788 59.858 58.000 0.116 0.000 1.249 177 F CB -0.810 38.320 39.000 0.218 0.000 0.995 177 F HN 0.110 nan 8.300 nan 0.000 0.480 178 Y N -0.178 120.326 120.300 0.340 0.000 2.181 178 Y HA -0.211 4.594 4.550 0.426 0.000 0.288 178 Y C 2.775 178.734 175.900 0.099 0.000 1.146 178 Y CA 1.568 59.830 58.100 0.270 0.000 1.164 178 Y CB -1.445 37.199 38.460 0.306 0.000 0.982 178 Y HN 0.210 nan 8.280 nan 0.000 0.515 179 H N -0.896 118.308 119.070 0.223 0.000 2.563 179 H HA -0.062 4.748 4.556 0.422 0.000 0.272 179 H C 1.532 176.733 175.328 -0.211 0.000 1.005 179 H CA 1.146 57.253 56.048 0.098 0.000 1.171 179 H CB 0.405 30.165 29.762 -0.003 0.000 1.351 179 H HN 0.375 nan 8.280 nan 0.000 0.602 180 Q N -0.865 118.731 119.800 -0.339 0.000 2.477 180 Q HA 0.016 4.610 4.340 0.423 0.000 0.252 180 Q C 1.183 176.728 176.000 -0.759 0.000 0.869 180 Q CA 0.545 55.928 55.803 -0.701 0.000 0.969 180 Q CB 0.796 28.878 28.738 -1.093 0.000 1.144 180 Q HN 0.382 nan 8.270 nan 0.000 0.577 181 H N -1.168 117.707 119.070 -0.325 0.000 2.986 181 H HA 0.212 5.019 4.556 0.420 0.000 0.267 181 H C 0.861 176.115 175.328 -0.123 0.000 1.072 181 H CA 0.254 56.141 56.048 -0.268 0.000 1.202 181 H CB 1.217 30.619 29.762 -0.600 0.000 1.535 181 H HN 0.197 nan 8.280 nan 0.000 0.522 182 L N -0.196 121.005 121.223 -0.036 0.000 2.347 182 L HA 0.386 4.979 4.340 0.423 0.000 0.196 182 L C 0.030 176.768 176.870 -0.219 0.000 1.072 182 L CA 1.126 55.895 54.840 -0.118 0.000 0.817 182 L CB 0.813 42.706 42.059 -0.278 0.000 1.029 182 L HN 0.025 nan 8.230 nan 0.000 0.478 183 L N 0.910 121.942 121.223 -0.319 0.000 2.596 183 L HA 0.397 4.991 4.340 0.423 0.000 0.265 183 L C -0.812 175.918 176.870 -0.233 0.000 0.962 183 L CA -0.423 54.120 54.840 -0.494 0.000 0.891 183 L CB 1.388 42.661 42.059 -1.310 0.000 1.248 183 L HN 0.088 nan 8.230 nan 0.000 0.410 184 R N 2.919 123.349 120.500 -0.117 0.000 2.891 184 R HA 0.336 4.929 4.340 0.423 0.000 0.248 184 R C -0.456 175.872 176.300 0.046 0.000 1.439 184 R CA 0.022 56.113 56.100 -0.015 0.000 1.288 184 R CB 0.636 30.910 30.300 -0.042 0.000 1.212 184 R HN 0.404 nan 8.270 nan 0.000 0.605 185 S N 0.720 116.536 115.700 0.192 0.000 2.543 185 S HA 0.155 4.878 4.470 0.423 0.000 0.274 185 S C -0.265 174.624 174.600 0.481 0.000 1.149 185 S CA -0.831 57.512 58.200 0.239 0.000 0.866 185 S CB 1.178 64.443 63.200 0.108 0.000 1.111 185 S HN 0.539 nan 8.310 nan 0.000 0.457 186 E N 1.478 121.853 120.200 0.291 0.000 2.472 186 E HA 0.287 4.891 4.350 0.423 0.000 0.196 186 E C -0.281 176.431 176.600 0.186 0.000 1.033 186 E CA 0.045 56.572 56.400 0.212 0.000 0.886 186 E CB 0.143 29.889 29.700 0.076 0.000 0.944 186 E HN 0.389 nan 8.360 nan 0.000 0.492 187 D N 0.417 120.964 120.400 0.246 0.000 2.443 187 D HA 0.109 5.003 4.640 0.423 0.000 0.281 187 D C -1.316 175.132 176.300 0.246 0.000 1.210 187 D CA -0.785 53.320 54.000 0.174 0.000 0.875 187 D CB -0.142 40.713 40.800 0.092 0.000 1.125 187 D HN -0.064 nan 8.370 nan 0.000 0.503 188 W N 3.769 125.022 121.300 -0.079 0.000 2.264 188 W HA 0.231 5.153 4.660 0.436 0.000 0.331 188 W C -1.652 174.727 176.519 -0.233 0.000 1.364 188 W CA -2.028 55.215 57.345 -0.170 0.000 1.253 188 W CB -0.320 29.033 29.460 -0.178 0.000 1.215 188 W HN 0.257 nan 8.180 nan 0.000 0.561 189 P HA 0.047 nan 4.420 nan 0.000 0.271 189 P C -2.049 175.074 177.300 -0.296 0.000 1.218 189 P CA -0.915 61.973 63.100 -0.353 0.000 0.780 189 P CB 1.073 32.272 31.700 -0.835 0.000 0.901 190 P HA -0.202 nan 4.420 nan 0.000 0.216 190 P C 1.302 178.495 177.300 -0.180 0.000 1.153 190 P CA 1.638 64.649 63.100 -0.148 0.000 0.858 190 P CB 0.029 31.666 31.700 -0.104 0.000 0.789 191 E N -0.781 119.272 120.200 -0.246 0.000 2.097 191 E HA -0.142 4.461 4.350 0.423 0.000 0.196 191 E C 2.009 178.509 176.600 -0.167 0.000 1.000 191 E CA 1.052 57.339 56.400 -0.188 0.000 0.804 191 E CB -1.383 28.238 29.700 -0.132 0.000 0.740 191 E HN 0.068 nan 8.360 nan 0.000 0.454 192 V N 0.619 120.338 119.914 -0.324 0.000 2.270 192 V HA -0.217 4.157 4.120 0.423 0.000 0.245 192 V C 2.236 178.262 176.094 -0.114 0.000 1.043 192 V CA 1.519 63.674 62.300 -0.241 0.000 1.014 192 V CB -0.537 31.009 31.823 -0.462 0.000 0.645 192 V HN 0.236 nan 8.190 nan 0.000 0.447 193 L N -0.053 121.125 121.223 -0.074 0.000 2.127 193 L HA -0.238 4.356 4.340 0.423 0.000 0.211 193 L C 2.541 179.357 176.870 -0.091 0.000 1.089 193 L CA 1.877 56.697 54.840 -0.033 0.000 0.757 193 L CB -0.672 41.363 42.059 -0.040 0.000 0.899 193 L HN 0.335 nan 8.230 nan 0.000 0.434 194 K N -0.046 120.288 120.400 -0.109 0.000 2.057 194 K HA -0.123 4.451 4.320 0.423 0.000 0.206 194 K C 2.278 178.834 176.600 -0.075 0.000 1.050 194 K CA 1.475 57.676 56.287 -0.143 0.000 0.935 194 K CB 0.065 32.496 32.500 -0.116 0.000 0.715 194 K HN 0.110 nan 8.250 nan 0.000 0.439 195 S N 1.242 116.945 115.700 0.004 0.000 2.382 195 S HA -0.073 4.651 4.470 0.423 0.000 0.228 195 S C 1.803 176.376 174.600 -0.045 0.000 1.027 195 S CA 0.971 59.207 58.200 0.060 0.000 0.991 195 S CB -0.168 63.094 63.200 0.103 0.000 0.823 195 S HN 0.253 nan 8.310 nan 0.000 0.469 196 L N 0.939 122.099 121.223 -0.105 0.000 2.093 196 L HA -0.120 4.473 4.340 0.423 0.000 0.208 196 L C 2.686 179.472 176.870 -0.140 0.000 1.085 196 L CA 1.298 56.052 54.840 -0.145 0.000 0.755 196 L CB -0.466 41.551 42.059 -0.070 0.000 0.904 196 L HN 0.268 nan 8.230 nan 0.000 0.435 197 E N -0.184 119.934 120.200 -0.136 0.000 2.051 197 E HA -0.246 4.357 4.350 0.423 0.000 0.192 197 E C 2.068 178.583 176.600 -0.143 0.000 0.991 197 E CA 1.609 57.907 56.400 -0.171 0.000 0.799 197 E CB -0.251 29.297 29.700 -0.253 0.000 0.748 197 E HN 0.335 nan 8.360 nan 0.000 0.449 198 Y N 0.152 120.382 120.300 -0.116 0.000 2.224 198 Y HA -0.093 4.709 4.550 0.421 0.000 0.289 198 Y C 2.275 178.104 175.900 -0.117 0.000 1.146 198 Y CA 1.166 59.202 58.100 -0.106 0.000 1.182 198 Y CB -0.910 37.480 38.460 -0.117 0.000 0.983 198 Y HN 0.190 nan 8.280 nan 0.000 0.524 199 A N -0.100 122.707 122.820 -0.022 0.000 1.902 199 A HA -0.204 4.369 4.320 0.423 0.000 0.217 199 A C 2.099 179.626 177.584 -0.095 0.000 1.181 199 A CA 1.881 53.822 52.037 -0.159 0.000 0.623 199 A CB -0.567 18.121 19.000 -0.519 0.000 0.818 199 A HN 0.519 nan 8.150 nan 0.000 0.443 200 E N -0.930 119.210 120.200 -0.100 0.000 2.208 200 E HA -0.106 4.497 4.350 0.423 0.000 0.193 200 E C 2.169 178.775 176.600 0.011 0.000 0.988 200 E CA 0.498 56.877 56.400 -0.035 0.000 0.828 200 E CB -0.012 29.654 29.700 -0.057 0.000 0.763 200 E HN 0.332 nan 8.360 nan 0.000 0.478 201 R N 0.562 121.072 120.500 0.016 0.000 2.127 201 R HA 0.092 4.686 4.340 0.423 0.000 0.217 201 R C 1.182 177.529 176.300 0.078 0.000 1.074 201 R CA 0.575 56.699 56.100 0.040 0.000 0.991 201 R CB -0.148 30.170 30.300 0.030 0.000 0.895 201 R HN 0.029 nan 8.270 nan 0.000 0.450 202 R N 0.819 121.378 120.500 0.099 0.000 2.527 202 R HA 0.216 4.810 4.340 0.423 0.000 0.236 202 R C 1.039 177.413 176.300 0.122 0.000 1.257 202 R CA -0.430 55.735 56.100 0.109 0.000 1.088 202 R CB -0.011 30.342 30.300 0.088 0.000 1.396 202 R HN 0.072 nan 8.270 nan 0.000 0.571 203 N N -0.488 118.306 118.700 0.156 0.000 2.227 203 N HA 0.023 5.017 4.740 0.423 0.000 0.196 203 N C 1.556 177.209 175.510 0.239 0.000 1.142 203 N CA 0.167 53.339 53.050 0.203 0.000 0.887 203 N CB 0.426 39.065 38.487 0.253 0.000 1.022 203 N HN 0.053 nan 8.380 nan 0.000 0.500 204 V N 1.242 121.234 119.914 0.131 0.000 2.295 204 V HA -0.214 4.160 4.120 0.423 0.000 0.246 204 V C 2.041 178.161 176.094 0.043 0.000 1.049 204 V CA 1.473 63.769 62.300 -0.007 0.000 1.024 204 V CB -0.639 31.015 31.823 -0.282 0.000 0.648 204 V HN 0.128 nan 8.190 nan 0.000 0.447 205 F N 1.231 121.131 119.950 -0.084 0.000 2.069 205 F HA -0.214 4.566 4.527 0.422 0.000 0.298 205 F C 2.697 178.463 175.800 -0.057 0.000 1.113 205 F CA 2.357 60.300 58.000 -0.094 0.000 1.214 205 F CB -0.396 38.557 39.000 -0.078 0.000 0.978 205 F HN -0.036 nan 8.300 nan 0.000 0.474 206 R N 0.401 120.942 120.500 0.068 0.000 2.091 206 R HA -0.177 4.417 4.340 0.423 0.000 0.238 206 R C 2.214 178.475 176.300 -0.064 0.000 1.136 206 R CA 2.341 58.422 56.100 -0.032 0.000 0.959 206 R CB -0.523 29.807 30.300 0.050 0.000 0.856 206 R HN 0.445 nan 8.270 nan 0.000 0.437 207 I N -0.115 120.473 120.570 0.030 0.000 2.339 207 I HA -0.190 4.234 4.170 0.423 0.000 0.245 207 I C 2.412 178.547 176.117 0.031 0.000 1.096 207 I CA 1.059 62.398 61.300 0.065 0.000 1.408 207 I CB -0.097 38.027 38.000 0.207 0.000 1.092 207 I HN 0.215 nan 8.210 nan 0.000 0.423 208 M N -0.261 119.350 119.600 0.019 0.000 2.334 208 M HA -0.098 4.636 4.480 0.423 0.000 0.266 208 M C 1.990 178.190 176.300 -0.166 0.000 1.082 208 M CA 1.269 56.544 55.300 -0.041 0.000 1.141 208 M CB -0.273 32.285 32.600 -0.071 0.000 1.380 208 M HN 0.325 nan 8.290 nan 0.000 0.440 209 N N -0.180 118.320 118.700 -0.332 0.000 2.523 209 N HA 0.152 5.146 4.740 0.423 0.000 0.209 209 N C 0.591 175.830 175.510 -0.451 0.000 1.039 209 N CA 1.425 54.196 53.050 -0.466 0.000 1.002 209 N CB 1.315 39.296 38.487 -0.842 0.000 1.270 209 N HN 0.316 nan 8.380 nan 0.000 0.481 210 G N -0.249 108.172 108.800 -0.633 0.000 2.350 210 G HA2 0.034 4.248 3.960 0.423 0.000 0.282 210 G HA3 0.034 4.248 3.960 0.423 0.000 0.282 210 G C -2.434 172.179 174.900 -0.478 0.000 1.314 210 G CA -0.306 44.532 45.100 -0.438 0.000 0.915 210 G HN 0.097 nan 8.290 nan 0.000 0.499 211 P HA 0.023 nan 4.420 nan 0.000 0.215 211 P C 0.573 177.832 177.300 -0.069 0.000 1.153 211 P CA 2.116 64.996 63.100 -0.367 0.000 0.853 211 P CB -0.029 31.132 31.700 -0.898 0.000 0.788 212 N N -4.174 114.457 118.700 -0.115 0.000 3.344 212 N HA 0.126 5.120 4.740 0.423 0.000 0.296 212 N C 0.470 175.990 175.510 0.016 0.000 1.571 212 N CA -0.693 52.395 53.050 0.064 0.000 0.844 212 N CB -0.100 38.246 38.487 -0.235 0.000 1.718 212 N HN -0.384 nan 8.380 nan 0.000 0.589 213 E N -0.361 119.907 120.200 0.114 0.000 2.118 213 E HA -0.104 4.499 4.350 0.423 0.000 0.195 213 E C 0.755 177.359 176.600 0.008 0.000 0.992 213 E CA 1.560 58.007 56.400 0.079 0.000 0.804 213 E CB -0.393 29.334 29.700 0.045 0.000 0.741 213 E HN 0.710 nan 8.360 nan 0.000 0.458 214 F N -0.967 118.973 119.950 -0.017 0.000 2.639 214 F HA 0.387 5.166 4.527 0.420 0.000 0.302 214 F C 0.176 175.961 175.800 -0.025 0.000 1.097 214 F CA -0.456 57.481 58.000 -0.104 0.000 1.294 214 F CB 0.079 38.831 39.000 -0.413 0.000 1.027 214 F HN -0.360 nan 8.300 nan 0.000 0.550 215 T N 3.314 117.774 114.554 -0.156 0.000 3.155 215 T HA 0.364 4.968 4.350 0.423 0.000 0.384 215 T C -0.549 174.101 174.700 -0.082 0.000 1.351 215 T CA -0.209 61.873 62.100 -0.031 0.000 1.198 215 T CB 0.703 69.540 68.868 -0.051 0.000 1.106 215 T HN 0.346 nan 8.240 nan 0.000 0.564 216 I N 3.816 124.373 120.570 -0.022 0.000 2.307 216 I HA 0.296 4.720 4.170 0.423 0.000 0.287 216 I C 0.996 177.096 176.117 -0.028 0.000 1.054 216 I CA -0.166 61.099 61.300 -0.058 0.000 1.218 216 I CB 0.671 38.661 38.000 -0.017 0.000 1.398 216 I HN 0.569 nan 8.210 nan 0.000 0.475 217 T N 1.931 116.446 114.554 -0.064 0.000 3.040 217 T HA 0.341 4.944 4.350 0.423 0.000 0.266 217 T C 0.918 175.595 174.700 -0.038 0.000 1.005 217 T CA 0.024 62.107 62.100 -0.028 0.000 0.906 217 T CB 0.163 69.017 68.868 -0.023 0.000 1.082 217 T HN 0.542 nan 8.240 nan 0.000 0.531 218 G N 1.776 110.531 108.800 -0.076 0.000 2.611 218 G HA2 0.336 4.550 3.960 0.423 0.000 0.273 218 G HA3 0.336 4.550 3.960 0.423 0.000 0.273 218 G C 1.173 176.071 174.900 -0.005 0.000 1.305 218 G CA 0.219 45.281 45.100 -0.062 0.000 1.010 218 G HN 0.340 nan 8.290 nan 0.000 0.509 219 T N -1.856 112.710 114.554 0.019 0.000 3.098 219 T HA -0.089 4.515 4.350 0.423 0.000 0.266 219 T C 1.887 176.642 174.700 0.091 0.000 1.145 219 T CA 1.300 63.437 62.100 0.062 0.000 1.092 219 T CB -0.401 68.518 68.868 0.085 0.000 0.908 219 T HN 0.594 nan 8.240 nan 0.000 0.526 220 I N -1.265 119.347 120.570 0.070 0.000 3.956 220 I HA 0.297 4.720 4.170 0.423 0.000 0.333 220 I C 2.049 178.271 176.117 0.174 0.000 1.302 220 I CA -0.535 60.841 61.300 0.127 0.000 1.122 220 I CB -0.265 37.772 38.000 0.061 0.000 1.013 220 I HN 0.072 nan 8.210 nan 0.000 0.405 221 K N 0.746 121.214 120.400 0.114 0.000 2.218 221 K HA -0.183 4.391 4.320 0.423 0.000 0.205 221 K C 0.468 177.154 176.600 0.143 0.000 1.046 221 K CA 1.909 58.263 56.287 0.111 0.000 0.933 221 K CB -0.333 32.210 32.500 0.071 0.000 0.728 221 K HN 0.357 nan 8.250 nan 0.000 0.454 222 D N -0.639 119.861 120.400 0.166 0.000 2.433 222 D HA 0.022 4.916 4.640 0.423 0.000 0.211 222 D C -0.536 175.880 176.300 0.193 0.000 1.114 222 D CA -0.272 53.817 54.000 0.148 0.000 0.837 222 D CB -0.068 40.797 40.800 0.108 0.000 0.984 222 D HN 0.245 nan 8.370 nan 0.000 0.505 223 W N 2.807 124.150 121.300 0.072 0.000 2.347 223 W HA 0.149 5.061 4.660 0.420 0.000 0.333 223 W C -0.241 176.322 176.519 0.072 0.000 1.383 223 W CA 0.553 57.946 57.345 0.080 0.000 1.283 223 W CB 0.407 29.933 29.460 0.108 0.000 1.253 223 W HN -0.248 nan 8.180 nan 0.000 0.563 224 D N 6.471 126.542 120.400 -0.549 0.000 2.591 224 D HA 0.089 4.982 4.640 0.423 0.000 0.222 224 D C -0.599 175.306 176.300 -0.658 0.000 1.360 224 D CA -0.475 53.204 54.000 -0.536 0.000 0.967 224 D CB 0.580 41.263 40.800 -0.196 0.000 1.456 224 D HN 0.369 nan 8.370 nan 0.000 0.588 225 I N 0.917 121.013 120.570 -0.790 0.000 3.707 225 I HA 0.293 4.716 4.170 0.423 0.000 0.330 225 I C 1.366 177.322 176.117 -0.267 0.000 1.572 225 I CA -0.376 60.624 61.300 -0.500 0.000 1.104 225 I CB 0.321 38.009 38.000 -0.520 0.000 1.240 225 I HN 0.062 nan 8.210 nan 0.000 0.475 226 T N 1.601 116.028 114.554 -0.212 0.000 2.737 226 T HA -0.189 4.415 4.350 0.423 0.000 0.269 226 T C 1.432 176.084 174.700 -0.079 0.000 1.040 226 T CA 2.315 64.351 62.100 -0.107 0.000 1.142 226 T CB -0.401 68.423 68.868 -0.073 0.000 0.861 226 T HN 0.727 nan 8.240 nan 0.000 0.456 227 D N 0.704 121.051 120.400 -0.089 0.000 2.363 227 D HA -0.043 4.851 4.640 0.423 0.000 0.226 227 D C 1.460 177.724 176.300 -0.061 0.000 1.020 227 D CA 0.484 54.445 54.000 -0.065 0.000 0.892 227 D CB -0.035 40.728 40.800 -0.061 0.000 0.900 227 D HN 0.313 nan 8.370 nan 0.000 0.531 228 K N 0.224 120.581 120.400 -0.071 0.000 2.399 228 K HA 0.178 4.752 4.320 0.423 0.000 0.196 228 K C 2.218 178.798 176.600 -0.035 0.000 1.103 228 K CA 0.132 56.385 56.287 -0.056 0.000 0.986 228 K CB 0.627 33.087 32.500 -0.067 0.000 0.952 228 K HN 0.253 nan 8.250 nan 0.000 0.541 229 I N 0.277 120.830 120.570 -0.029 0.000 2.614 229 I HA -0.147 4.277 4.170 0.423 0.000 0.258 229 I C 2.135 178.254 176.117 0.003 0.000 1.189 229 I CA 1.176 62.476 61.300 0.000 0.000 1.462 229 I CB -0.659 37.352 38.000 0.017 0.000 1.092 229 I HN -0.084 nan 8.210 nan 0.000 0.442 230 S N 1.960 117.654 115.700 -0.009 0.000 2.500 230 S HA -0.001 4.722 4.470 0.423 0.000 0.239 230 S C 2.042 176.637 174.600 -0.009 0.000 0.989 230 S CA 0.694 58.889 58.200 -0.009 0.000 0.951 230 S CB -0.489 62.701 63.200 -0.017 0.000 0.759 230 S HN 0.593 nan 8.310 nan 0.000 0.523 231 A N 0.565 123.378 122.820 -0.012 0.000 2.168 231 A HA 0.337 4.911 4.320 0.423 0.000 0.215 231 A C 0.679 178.257 177.584 -0.009 0.000 1.152 231 A CA 0.105 52.132 52.037 -0.017 0.000 0.716 231 A CB -0.547 18.437 19.000 -0.027 0.000 0.794 231 A HN 0.520 nan 8.150 nan 0.000 0.465 232 I N 0.154 120.727 120.570 0.005 0.000 2.452 232 I HA 0.167 4.590 4.170 0.423 0.000 0.287 232 I C 0.906 177.032 176.117 0.015 0.000 1.079 232 I CA 0.471 61.781 61.300 0.017 0.000 1.387 232 I CB 1.248 39.273 38.000 0.042 0.000 1.404 232 I HN -0.073 nan 8.210 nan 0.000 0.522 233 K N 5.060 125.464 120.400 0.007 0.000 2.402 233 K HA 0.315 4.888 4.320 0.423 0.000 0.204 233 K C -0.170 176.431 176.600 0.002 0.000 1.056 233 K CA -0.140 56.149 56.287 0.004 0.000 1.069 233 K CB -0.060 32.436 32.500 -0.008 0.000 0.888 233 K HN 0.601 nan 8.250 nan 0.000 0.546 234 I N -1.658 118.915 120.570 0.005 0.000 2.764 234 I HA 0.397 4.820 4.170 0.423 0.000 0.294 234 I C -2.412 173.708 176.117 0.005 0.000 1.045 234 I CA -2.873 58.419 61.300 -0.013 0.000 1.340 234 I CB -0.120 37.869 38.000 -0.018 0.000 1.436 234 I HN -0.201 nan 8.210 nan 0.000 0.567 235 P HA 0.095 nan 4.420 nan 0.000 0.262 235 P C -0.929 176.526 177.300 0.259 0.000 1.182 235 P CA 0.381 63.443 63.100 -0.062 0.000 0.761 235 P CB 0.234 31.526 31.700 -0.680 0.000 0.795 236 T N 3.802 118.521 114.554 0.275 0.000 2.886 236 T HA 0.514 5.118 4.350 0.423 0.000 0.292 236 T C -0.989 173.626 174.700 -0.142 0.000 1.012 236 T CA -0.420 61.765 62.100 0.142 0.000 0.982 236 T CB 0.974 69.896 68.868 0.090 0.000 1.018 236 T HN 0.115 nan 8.240 nan 0.000 0.451 237 L N 4.666 125.584 121.223 -0.508 0.000 2.319 237 L HA 0.637 5.231 4.340 0.423 0.000 0.281 237 L C -1.446 175.249 176.870 -0.292 0.000 1.005 237 L CA -0.670 53.765 54.840 -0.675 0.000 0.828 237 L CB 0.709 41.925 42.059 -1.406 0.000 1.227 237 L HN 0.505 nan 8.230 nan 0.000 0.415 238 I N 4.405 124.878 120.570 -0.162 0.000 2.362 238 I HA 0.457 4.880 4.170 0.423 0.000 0.289 238 I C 0.360 176.481 176.117 0.007 0.000 0.994 238 I CA -0.231 61.037 61.300 -0.053 0.000 1.158 238 I CB 1.436 39.423 38.000 -0.022 0.000 1.315 238 I HN 0.714 nan 8.210 nan 0.000 0.451 239 T N 3.516 118.118 114.554 0.079 0.000 2.912 239 T HA 0.856 5.460 4.350 0.423 0.000 0.288 239 T C -0.678 174.142 174.700 0.200 0.000 1.030 239 T CA -0.831 61.402 62.100 0.222 0.000 1.020 239 T CB 2.436 71.499 68.868 0.325 0.000 1.056 239 T HN 0.432 nan 8.240 nan 0.000 0.480 240 V N 0.557 120.642 119.914 0.285 0.000 3.098 240 V HA 0.749 5.123 4.120 0.423 0.000 0.294 240 V C 0.002 176.244 176.094 0.246 0.000 1.351 240 V CA -0.091 62.327 62.300 0.196 0.000 0.999 240 V CB 1.900 33.809 31.823 0.143 0.000 1.104 240 V HN 1.466 nan 8.190 nan 0.000 0.438 241 G N 2.034 110.936 108.800 0.171 0.000 2.476 241 G HA2 0.424 4.637 3.960 0.423 0.000 0.286 241 G HA3 0.424 4.637 3.960 0.423 0.000 0.286 241 G C 0.400 175.359 174.900 0.099 0.000 1.177 241 G CA 0.477 45.680 45.100 0.172 0.000 0.870 241 G HN 1.087 nan 8.290 nan 0.000 0.528 242 E N 0.141 120.352 120.200 0.019 0.000 2.058 242 E HA -0.193 4.411 4.350 0.423 0.000 0.194 242 E C 0.561 177.013 176.600 -0.248 0.000 0.997 242 E CA 1.308 57.587 56.400 -0.201 0.000 0.801 242 E CB -0.132 29.314 29.700 -0.423 0.000 0.746 242 E HN 0.600 nan 8.360 nan 0.000 0.450 243 Y N 0.989 121.349 120.300 0.100 0.000 2.625 243 Y HA 0.200 5.002 4.550 0.420 0.000 0.285 243 Y C 0.016 176.041 175.900 0.208 0.000 1.168 243 Y CA -0.541 57.646 58.100 0.145 0.000 1.250 243 Y CB 0.083 38.572 38.460 0.048 0.000 1.130 243 Y HN -0.065 nan 8.280 nan 0.000 0.526 244 D N 2.013 122.551 120.400 0.229 0.000 2.493 244 D HA -0.094 4.799 4.640 0.423 0.000 0.240 244 D C 1.216 177.597 176.300 0.136 0.000 1.142 244 D CA 0.348 54.472 54.000 0.206 0.000 0.872 244 D CB 0.952 41.869 40.800 0.195 0.000 1.173 244 D HN 0.649 nan 8.370 nan 0.000 0.467 245 E N 1.591 121.850 120.200 0.098 0.000 2.204 245 E HA -0.118 4.486 4.350 0.423 0.000 0.195 245 E C 0.427 177.063 176.600 0.060 0.000 0.990 245 E CA 0.575 56.997 56.400 0.036 0.000 0.821 245 E CB 0.105 29.874 29.700 0.116 0.000 0.750 245 E HN 0.109 nan 8.360 nan 0.000 0.477 246 V N 3.581 123.548 119.914 0.088 0.000 2.217 246 V HA 0.082 4.455 4.120 0.423 0.000 0.264 246 V C 0.368 176.543 176.094 0.135 0.000 1.107 246 V CA -0.233 62.144 62.300 0.128 0.000 0.913 246 V CB 0.043 31.984 31.823 0.196 0.000 1.153 246 V HN 0.352 nan 8.190 nan 0.000 0.469 247 T N 2.895 117.505 114.554 0.093 0.000 2.854 247 T HA 0.030 4.633 4.350 0.423 0.000 0.336 247 T C -0.692 174.058 174.700 0.083 0.000 1.095 247 T CA -0.363 61.783 62.100 0.076 0.000 1.118 247 T CB 0.609 69.508 68.868 0.052 0.000 1.025 247 T HN 0.472 nan 8.240 nan 0.000 0.549 248 P HA -0.104 nan 4.420 nan 0.000 0.225 248 P C 0.976 178.313 177.300 0.062 0.000 1.148 248 P CA 1.174 64.311 63.100 0.062 0.000 0.779 248 P CB -0.198 31.524 31.700 0.036 0.000 0.780 249 N N -0.077 118.658 118.700 0.058 0.000 2.166 249 N HA -0.080 4.914 4.740 0.423 0.000 0.186 249 N C 1.745 177.297 175.510 0.070 0.000 1.019 249 N CA 0.687 53.772 53.050 0.058 0.000 0.856 249 N CB -0.432 38.086 38.487 0.051 0.000 0.993 249 N HN -0.001 nan 8.380 nan 0.000 0.426 250 V N 1.463 121.426 119.914 0.081 0.000 2.427 250 V HA -0.157 4.216 4.120 0.423 0.000 0.248 250 V C 2.433 178.587 176.094 0.100 0.000 1.051 250 V CA 1.751 64.107 62.300 0.093 0.000 1.048 250 V CB -0.793 31.097 31.823 0.111 0.000 0.666 250 V HN 0.325 nan 8.190 nan 0.000 0.456 251 A N 0.144 123.025 122.820 0.101 0.000 1.930 251 A HA -0.214 4.359 4.320 0.423 0.000 0.217 251 A C 2.432 180.084 177.584 0.114 0.000 1.175 251 A CA 1.759 53.857 52.037 0.103 0.000 0.627 251 A CB -0.564 18.490 19.000 0.091 0.000 0.815 251 A HN 0.446 nan 8.150 nan 0.000 0.443 252 R N 0.005 120.569 120.500 0.108 0.000 2.091 252 R HA -0.131 4.462 4.340 0.423 0.000 0.238 252 R C 1.899 178.271 176.300 0.121 0.000 1.136 252 R CA 1.988 58.170 56.100 0.136 0.000 0.959 252 R CB -0.545 29.814 30.300 0.098 0.000 0.856 252 R HN 0.315 nan 8.270 nan 0.000 0.437 253 V N 1.569 121.535 119.914 0.086 0.000 2.332 253 V HA -0.289 4.085 4.120 0.423 0.000 0.248 253 V C 2.414 178.548 176.094 0.066 0.000 1.055 253 V CA 2.057 64.394 62.300 0.061 0.000 1.038 253 V CB -0.402 31.454 31.823 0.054 0.000 0.651 253 V HN 0.331 nan 8.190 nan 0.000 0.450 254 I N -0.727 119.900 120.570 0.094 0.000 2.163 254 I HA -0.278 4.145 4.170 0.423 0.000 0.240 254 I C 2.538 178.730 176.117 0.125 0.000 1.081 254 I CA 2.098 63.457 61.300 0.098 0.000 1.353 254 I CB -0.806 37.261 38.000 0.110 0.000 1.054 254 I HN 0.411 nan 8.210 nan 0.000 0.407 255 H N 1.446 120.535 119.070 0.032 0.000 2.321 255 H HA -0.236 4.580 4.556 0.433 0.000 0.295 255 H C 2.149 177.490 175.328 0.021 0.000 1.102 255 H CA 2.067 58.130 56.048 0.026 0.000 1.266 255 H CB 0.140 29.916 29.762 0.024 0.000 1.363 255 H HN 0.405 nan 8.280 nan 0.000 0.492 256 E N 0.122 120.278 120.200 -0.073 0.000 2.070 256 E HA -0.197 4.407 4.350 0.423 0.000 0.197 256 E C 2.366 178.914 176.600 -0.087 0.000 1.004 256 E CA 1.303 57.619 56.400 -0.140 0.000 0.805 256 E CB 0.071 29.735 29.700 -0.060 0.000 0.744 256 E HN 0.262 nan 8.360 nan 0.000 0.451 257 K N 0.405 120.787 120.400 -0.030 0.000 2.057 257 K HA -0.044 4.530 4.320 0.423 0.000 0.206 257 K C 0.431 177.027 176.600 -0.008 0.000 1.050 257 K CA 0.614 56.891 56.287 -0.017 0.000 0.935 257 K CB -0.025 32.473 32.500 -0.002 0.000 0.715 257 K HN -0.002 nan 8.250 nan 0.000 0.439 258 I N 1.635 122.214 120.570 0.015 0.000 2.311 258 I HA 0.110 4.533 4.170 0.423 0.000 0.297 258 I C -0.168 175.964 176.117 0.024 0.000 1.131 258 I CA -0.445 60.874 61.300 0.032 0.000 1.289 258 I CB 0.270 38.311 38.000 0.068 0.000 1.446 258 I HN 0.011 nan 8.210 nan 0.000 0.524 259 A N 4.970 127.795 122.820 0.007 0.000 2.540 259 A HA 0.436 5.010 4.320 0.423 0.000 0.239 259 A C 1.523 179.129 177.584 0.037 0.000 1.061 259 A CA 0.462 52.501 52.037 0.004 0.000 0.758 259 A CB -0.443 18.557 19.000 -0.000 0.000 0.991 259 A HN 1.316 nan 8.150 nan 0.000 0.502 260 G N 1.454 110.284 108.800 0.050 0.000 2.162 260 G HA2 -0.203 4.011 3.960 0.423 0.000 0.260 260 G HA3 -0.203 4.011 3.960 0.423 0.000 0.260 260 G C 0.597 175.579 174.900 0.136 0.000 0.976 260 G CA 1.049 46.202 45.100 0.088 0.000 0.655 260 G HN 2.184 nan 8.290 nan 0.000 0.533 261 S N -0.699 115.096 115.700 0.159 0.000 2.603 261 S HA 0.631 5.354 4.470 0.423 0.000 0.268 261 S C -0.033 174.702 174.600 0.226 0.000 1.317 261 S CA -0.209 58.108 58.200 0.196 0.000 1.012 261 S CB 2.171 65.503 63.200 0.220 0.000 0.926 261 S HN 0.418 nan 8.310 nan 0.000 0.539 262 E N -0.035 120.204 120.200 0.065 0.000 2.191 262 E HA 0.550 5.154 4.350 0.423 0.000 0.274 262 E C -1.433 175.017 176.600 -0.249 0.000 0.948 262 E CA -0.830 55.536 56.400 -0.057 0.000 0.802 262 E CB 1.640 31.324 29.700 -0.027 0.000 1.137 262 E HN 0.500 nan 8.360 nan 0.000 0.397 263 L N 3.610 124.583 121.223 -0.415 0.000 2.376 263 L HA 0.348 4.941 4.340 0.423 0.000 0.275 263 L C -1.592 175.176 176.870 -0.169 0.000 0.987 263 L CA -0.488 54.119 54.840 -0.387 0.000 0.828 263 L CB 1.417 43.040 42.059 -0.728 0.000 1.249 263 L HN 0.542 nan 8.230 nan 0.000 0.409 264 H N 4.906 123.888 119.070 -0.147 0.000 2.744 264 H HA 0.537 5.372 4.556 0.466 0.000 0.339 264 H C -1.711 173.578 175.328 -0.065 0.000 1.004 264 H CA -0.467 55.493 56.048 -0.146 0.000 1.257 264 H CB 1.964 31.614 29.762 -0.188 0.000 1.552 264 H HN 0.442 nan 8.280 nan 0.000 0.522 265 V N 7.198 127.006 119.914 -0.176 0.000 2.350 265 V HA 0.153 4.526 4.120 0.423 0.000 0.276 265 V C -0.081 176.021 176.094 0.013 0.000 1.028 265 V CA -0.528 61.781 62.300 0.016 0.000 0.860 265 V CB 0.335 32.121 31.823 -0.062 0.000 0.990 265 V HN 0.515 nan 8.190 nan 0.000 0.453 266 F N 5.435 125.482 119.950 0.163 0.000 2.466 266 F HA 0.382 4.901 4.527 -0.013 0.000 0.363 266 F C 1.184 177.019 175.800 0.057 0.000 1.109 266 F CA -0.314 57.785 58.000 0.165 0.000 1.161 266 F CB 0.333 39.422 39.000 0.147 0.000 1.117 266 F HN 0.356 nan 8.300 nan 0.000 0.539 267 R N 2.676 123.250 120.500 0.124 0.000 2.643 267 R HA 0.045 4.638 4.340 0.423 0.000 0.270 267 R C 0.403 176.781 176.300 0.130 0.000 1.061 267 R CA -0.004 56.130 56.100 0.058 0.000 1.107 267 R CB 0.117 30.426 30.300 0.015 0.000 0.999 267 R HN 0.707 nan 8.270 nan 0.000 0.460 268 D N -1.123 119.353 120.400 0.128 0.000 3.077 268 D HA -0.182 4.712 4.640 0.423 0.000 0.217 268 D C -0.334 176.125 176.300 0.266 0.000 1.162 268 D CA 1.006 55.161 54.000 0.258 0.000 0.943 268 D CB -1.512 39.397 40.800 0.181 0.000 1.122 268 D HN 0.455 nan 8.370 nan 0.000 0.413 269 C N -0.348 119.095 119.300 0.237 0.000 2.630 269 C HA 0.789 5.503 4.460 0.423 0.000 0.346 269 C C 1.509 176.621 174.990 0.204 0.000 1.245 269 C CA 0.148 59.279 59.018 0.189 0.000 1.804 269 C CB 1.918 29.754 27.740 0.159 0.000 2.279 269 C HN 0.454 nan 8.230 nan 0.000 0.498 270 S N 0.073 115.849 115.700 0.127 0.000 4.167 270 S HA 0.210 4.934 4.470 0.423 0.000 0.194 270 S C 1.081 175.752 174.600 0.119 0.000 1.053 270 S CA 0.273 58.562 58.200 0.149 0.000 1.663 270 S CB -0.335 62.928 63.200 0.104 0.000 0.938 270 S HN 0.824 nan 8.310 nan 0.000 0.804 271 H N 0.708 119.761 119.070 -0.028 0.000 2.344 271 H HA 0.438 5.250 4.556 0.428 0.000 0.307 271 H C 0.661 175.927 175.328 -0.103 0.000 1.057 271 H CA 1.143 57.161 56.048 -0.049 0.000 1.373 271 H CB -0.300 29.429 29.762 -0.055 0.000 1.421 271 H HN 0.317 nan 8.280 nan 0.000 0.532 272 L N 2.517 123.669 121.223 -0.119 0.000 2.583 272 L HA 0.105 4.698 4.340 0.423 0.000 0.239 272 L C 1.360 178.103 176.870 -0.212 0.000 1.347 272 L CA 0.335 55.083 54.840 -0.153 0.000 1.246 272 L CB -0.198 41.818 42.059 -0.072 0.000 1.496 272 L HN 0.436 nan 8.230 nan 0.000 0.413 273 T N -2.719 111.605 114.554 -0.384 0.000 2.897 273 T HA -0.214 4.390 4.350 0.423 0.000 0.271 273 T C 1.599 175.883 174.700 -0.694 0.000 1.084 273 T CA 1.021 62.812 62.100 -0.516 0.000 1.123 273 T CB -0.196 68.231 68.868 -0.735 0.000 0.865 273 T HN 0.401 nan 8.240 nan 0.000 0.496 274 M N -0.871 118.169 119.600 -0.933 0.000 2.358 274 M HA 0.215 4.949 4.480 0.423 0.000 0.264 274 M C 1.370 177.205 176.300 -0.776 0.000 1.064 274 M CA 1.028 55.705 55.300 -1.039 0.000 1.093 274 M CB -0.958 31.012 32.600 -1.050 0.000 1.401 274 M HN 0.402 nan 8.290 nan 0.000 0.440 275 W N 0.137 121.272 121.300 -0.274 0.000 2.792 275 W HA 0.207 5.128 4.660 0.435 0.000 0.262 275 W C 2.092 178.526 176.519 -0.141 0.000 1.212 275 W CA -0.206 57.034 57.345 -0.176 0.000 1.433 275 W CB -0.026 29.320 29.460 -0.190 0.000 1.004 275 W HN 0.134 nan 8.180 nan 0.000 0.608 276 E N 0.008 120.224 120.200 0.027 0.000 2.150 276 E HA -0.158 4.445 4.350 0.423 0.000 0.193 276 E C 0.153 176.771 176.600 0.030 0.000 0.985 276 E CA 1.143 57.553 56.400 0.017 0.000 0.814 276 E CB 0.029 29.722 29.700 -0.011 0.000 0.752 276 E HN -0.048 nan 8.360 nan 0.000 0.466 277 D N -0.672 119.720 120.400 -0.015 0.000 2.968 277 D HA 0.094 4.988 4.640 0.423 0.000 0.301 277 D C 0.536 176.846 176.300 0.017 0.000 1.226 277 D CA -0.208 53.822 54.000 0.050 0.000 0.746 277 D CB 0.074 40.975 40.800 0.169 0.000 1.278 277 D HN -0.119 nan 8.370 nan 0.000 0.544 278 R N 0.715 121.197 120.500 -0.031 0.000 2.094 278 R HA -0.193 4.401 4.340 0.423 0.000 0.239 278 R C 1.692 177.992 176.300 -0.001 0.000 1.137 278 R CA 1.990 58.044 56.100 -0.078 0.000 0.943 278 R CB 0.119 30.351 30.300 -0.113 0.000 0.850 278 R HN 0.387 nan 8.270 nan 0.000 0.433 279 E N -1.164 119.049 120.200 0.021 0.000 2.077 279 E HA -0.138 4.466 4.350 0.423 0.000 0.193 279 E C 1.842 178.472 176.600 0.050 0.000 0.989 279 E CA 1.331 57.747 56.400 0.026 0.000 0.800 279 E CB -0.282 29.435 29.700 0.029 0.000 0.746 279 E HN 0.561 nan 8.360 nan 0.000 0.452 280 G N -0.137 108.725 108.800 0.102 0.000 2.402 280 G HA2 -0.305 3.909 3.960 0.423 0.000 0.216 280 G HA3 -0.305 3.909 3.960 0.423 0.000 0.216 280 G C 1.377 176.403 174.900 0.210 0.000 1.162 280 G CA 0.898 46.093 45.100 0.159 0.000 0.777 280 G HN 0.377 nan 8.290 nan 0.000 0.539 281 Y N 1.679 122.019 120.300 0.067 0.000 2.114 281 Y HA -0.122 4.643 4.550 0.358 0.000 0.284 281 Y C 2.642 178.500 175.900 -0.071 0.000 1.143 281 Y CA 2.210 60.266 58.100 -0.074 0.000 1.135 281 Y CB -0.488 37.769 38.460 -0.337 0.000 0.980 281 Y HN 0.278 nan 8.280 nan 0.000 0.499 282 N N -0.194 118.483 118.700 -0.038 0.000 2.166 282 N HA -0.202 4.792 4.740 0.423 0.000 0.186 282 N C 1.885 177.316 175.510 -0.131 0.000 1.019 282 N CA 1.116 54.099 53.050 -0.112 0.000 0.856 282 N CB -0.203 38.261 38.487 -0.040 0.000 0.993 282 N HN 0.308 nan 8.380 nan 0.000 0.426 283 K N 1.037 121.390 120.400 -0.078 0.000 2.026 283 K HA -0.145 4.428 4.320 0.423 0.000 0.208 283 K C 2.052 178.594 176.600 -0.097 0.000 1.048 283 K CA 0.863 57.109 56.287 -0.069 0.000 0.929 283 K CB -0.124 32.356 32.500 -0.033 0.000 0.713 283 K HN 0.037 nan 8.250 nan 0.000 0.439 284 L N 1.257 122.405 121.223 -0.125 0.000 1.989 284 L HA -0.168 4.426 4.340 0.423 0.000 0.211 284 L C 2.009 178.792 176.870 -0.146 0.000 1.071 284 L CA 1.554 56.305 54.840 -0.149 0.000 0.749 284 L CB -0.603 41.337 42.059 -0.199 0.000 0.890 284 L HN 0.174 nan 8.230 nan 0.000 0.431 285 L N -0.794 120.270 121.223 -0.264 0.000 2.046 285 L HA -0.189 4.405 4.340 0.423 0.000 0.208 285 L C 2.821 179.627 176.870 -0.106 0.000 1.077 285 L CA 2.000 56.718 54.840 -0.204 0.000 0.747 285 L CB -1.245 40.603 42.059 -0.351 0.000 0.896 285 L HN 0.422 nan 8.230 nan 0.000 0.432 286 S N -0.805 114.811 115.700 -0.140 0.000 2.359 286 S HA -0.220 4.503 4.470 0.423 0.000 0.224 286 S C 1.772 176.303 174.600 -0.115 0.000 1.035 286 S CA 1.688 59.808 58.200 -0.133 0.000 1.018 286 S CB -0.278 62.856 63.200 -0.110 0.000 0.876 286 S HN 0.463 nan 8.310 nan 0.000 0.448 287 D N 0.180 120.537 120.400 -0.072 0.000 2.117 287 D HA -0.065 4.828 4.640 0.423 0.000 0.198 287 D C 1.588 177.868 176.300 -0.034 0.000 0.982 287 D CA 0.926 54.892 54.000 -0.057 0.000 0.828 287 D CB -0.564 40.217 40.800 -0.033 0.000 0.967 287 D HN 0.498 nan 8.370 nan 0.000 0.464 288 F N 1.875 121.753 119.950 -0.120 0.000 2.069 288 F HA -0.218 4.565 4.527 0.427 0.000 0.298 288 F C 2.086 177.854 175.800 -0.054 0.000 1.113 288 F CA 1.173 59.151 58.000 -0.037 0.000 1.214 288 F CB -0.217 38.768 39.000 -0.024 0.000 0.978 288 F HN -0.167 nan 8.300 nan 0.000 0.474 289 I N 0.201 120.580 120.570 -0.319 0.000 2.127 289 I HA -0.278 4.145 4.170 0.423 0.000 0.241 289 I C 2.350 178.147 176.117 -0.533 0.000 1.075 289 I CA 1.285 62.095 61.300 -0.818 0.000 1.334 289 I CB -1.667 35.820 38.000 -0.855 0.000 1.040 289 I HN 0.196 nan 8.210 nan 0.000 0.405 290 L N 0.817 121.846 121.223 -0.324 0.000 2.353 290 L HA -0.157 4.437 4.340 0.423 0.000 0.220 290 L C 2.131 178.887 176.870 -0.190 0.000 1.133 290 L CA 1.464 56.180 54.840 -0.206 0.000 0.798 290 L CB -0.887 41.080 42.059 -0.153 0.000 0.922 290 L HN 0.411 nan 8.230 nan 0.000 0.445 291 K N -2.583 117.651 120.400 -0.277 0.000 2.387 291 K HA 0.083 4.656 4.320 0.423 0.000 0.198 291 K C 0.396 176.663 176.600 -0.556 0.000 1.022 291 K CA 0.345 56.408 56.287 -0.373 0.000 1.128 291 K CB 0.107 32.356 32.500 -0.418 0.000 0.853 291 K HN 0.233 nan 8.250 nan 0.000 0.523 292 H N 0.387 119.375 119.070 -0.137 0.000 2.637 292 H HA 0.213 5.021 4.556 0.419 0.000 0.245 292 H C -0.404 174.987 175.328 0.105 0.000 1.190 292 H CA -0.696 55.319 56.048 -0.054 0.000 0.934 292 H CB 0.353 30.024 29.762 -0.152 0.000 1.950 292 H HN 0.050 nan 8.280 nan 0.000 0.614 293 L N 0.000 121.308 121.223 0.142 0.000 2.949 293 L HA 0.000 4.594 4.340 0.423 0.000 0.249 293 L CA 0.000 54.920 54.840 0.133 0.000 0.813 293 L CB 0.000 42.090 42.059 0.052 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502