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 2bdw_1_B DATA FIRST_RESID 9 DATA SEQUENCE FSDNYDVKEE LGKGAFSVVR RCVHKTTGLE FAAKIINTKK LSARDFQKLE DATA SEQUENCE REARICRKLQ HPNIVRLHDS IQEESFHYLV FDLVTGGELF EDIVAREFYS DATA SEQUENCE EADASHCIQQ ILESIAYCHS NGIVHRNLKP ENLLLASKAK GAAVKLADFG DATA SEQUENCE LAIEVNXDSE AWHGFAGTPG YLSPEVLKKD PYSKPVDIWA CGVILYILLV DATA SEQUENCE GYPPFWDEDQ HRLYAQIKAG AYDYPSPEWD TVTPEAKSLI DSMLTVNPKK DATA SEQUENCE RITADQALKV PWICNRERVA SAIHRQDTVD CLKKFNARRK LKGAILTTMI DATA SEQUENCE ATRNLSNLGR 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.751 175.800 -0.082 0.000 0.967 9 F CA 0.000 57.918 58.000 -0.136 0.000 1.383 9 F CB 0.000 38.586 39.000 -0.691 0.000 1.145 10 S N -0.027 115.638 115.700 -0.059 0.000 2.440 10 S HA -0.138 4.331 4.470 -0.002 0.000 0.238 10 S C 1.128 175.651 174.600 -0.128 0.000 1.010 10 S CA 1.680 59.821 58.200 -0.098 0.000 0.972 10 S CB -0.406 62.803 63.200 0.016 0.000 0.774 10 S HN 0.528 nan 8.310 nan 0.000 0.501 11 D N 1.083 121.420 120.400 -0.105 0.000 2.350 11 D HA 0.170 4.808 4.640 -0.002 0.000 0.213 11 D C 0.863 177.056 176.300 -0.178 0.000 1.031 11 D CA 0.215 54.149 54.000 -0.111 0.000 0.861 11 D CB -0.018 40.742 40.800 -0.066 0.000 0.926 11 D HN 0.447 nan 8.370 nan 0.000 0.520 12 N N -0.718 117.837 118.700 -0.241 0.000 2.193 12 N HA 0.020 4.758 4.740 -0.002 0.000 0.210 12 N C -0.544 174.568 175.510 -0.663 0.000 1.215 12 N CA 0.083 52.883 53.050 -0.416 0.000 0.901 12 N CB 1.392 39.677 38.487 -0.335 0.000 1.060 12 N HN 0.125 nan 8.380 nan 0.000 0.508 13 Y N 0.395 120.378 120.300 -0.528 0.000 2.553 13 Y HA 0.406 4.954 4.550 -0.002 0.000 0.347 13 Y C -0.718 174.912 175.900 -0.451 0.000 1.019 13 Y CA -1.053 56.718 58.100 -0.548 0.000 1.032 13 Y CB 1.686 39.562 38.460 -0.973 0.000 1.284 13 Y HN -0.243 nan 8.280 nan 0.000 0.466 14 D N 1.447 121.812 120.400 -0.060 0.000 2.492 14 D HA 0.385 5.023 4.640 -0.002 0.000 0.248 14 D C -0.904 175.434 176.300 0.062 0.000 1.101 14 D CA -0.340 53.646 54.000 -0.023 0.000 0.840 14 D CB 2.727 43.516 40.800 -0.019 0.000 1.209 14 D HN 0.176 nan 8.370 nan 0.000 0.524 15 V N 3.315 123.286 119.914 0.095 0.000 2.686 15 V HA 0.139 4.258 4.120 -0.002 0.000 0.295 15 V C 0.869 177.025 176.094 0.103 0.000 1.055 15 V CA 0.026 62.416 62.300 0.149 0.000 1.050 15 V CB 1.133 33.064 31.823 0.180 0.000 0.984 15 V HN 0.384 nan 8.190 nan 0.000 0.482 16 K N 2.364 122.829 120.400 0.108 0.000 1.828 16 K HA 0.391 4.710 4.320 -0.002 0.000 0.268 16 K C 0.164 176.808 176.600 0.073 0.000 0.973 16 K CA -0.708 55.626 56.287 0.079 0.000 1.093 16 K CB 0.087 32.631 32.500 0.074 0.000 2.798 16 K HN 0.766 nan 8.250 nan 0.000 1.015 17 E N 2.054 122.291 120.200 0.061 0.000 2.418 17 E HA -0.040 4.309 4.350 -0.002 0.000 0.261 17 E C -0.561 176.075 176.600 0.060 0.000 1.070 17 E CA 0.204 56.636 56.400 0.053 0.000 0.931 17 E CB 0.517 30.242 29.700 0.042 0.000 0.954 17 E HN 0.348 nan 8.360 nan 0.000 0.439 18 E N 1.937 122.168 120.200 0.051 0.000 2.316 18 E HA 0.089 4.438 4.350 -0.002 0.000 0.275 18 E C 0.341 176.968 176.600 0.045 0.000 1.029 18 E CA -0.206 56.225 56.400 0.052 0.000 0.871 18 E CB 0.599 30.324 29.700 0.042 0.000 1.022 18 E HN 0.558 nan 8.360 nan 0.000 0.418 19 L N 3.026 124.279 121.223 0.050 0.000 2.556 19 L HA 0.396 4.735 4.340 -0.002 0.000 0.226 19 L C 0.938 177.824 176.870 0.026 0.000 1.089 19 L CA 0.200 55.063 54.840 0.040 0.000 0.864 19 L CB 0.550 42.640 42.059 0.051 0.000 1.067 19 L HN 0.630 nan 8.230 nan 0.000 0.477 20 G N -0.424 108.392 108.800 0.026 0.000 2.349 20 G HA2 0.397 4.356 3.960 -0.002 0.000 0.294 20 G HA3 0.397 4.356 3.960 -0.002 0.000 0.294 20 G C -1.773 173.133 174.900 0.010 0.000 1.380 20 G CA -0.571 44.535 45.100 0.011 0.000 0.811 20 G HN -0.176 nan 8.290 nan 0.000 0.519 21 K N -1.305 119.091 120.400 -0.007 0.000 2.469 21 K HA 0.838 5.156 4.320 -0.002 0.000 0.268 21 K C -0.095 176.478 176.600 -0.045 0.000 1.027 21 K CA -0.319 55.960 56.287 -0.014 0.000 0.893 21 K CB 2.563 35.059 32.500 -0.007 0.000 1.460 21 K HN 1.297 nan 8.250 nan 0.000 0.449 22 G N -0.265 108.494 108.800 -0.069 0.000 2.393 22 G HA2 0.456 4.415 3.960 -0.002 0.000 0.264 22 G HA3 0.456 4.415 3.960 -0.002 0.000 0.264 22 G C -1.757 173.028 174.900 -0.192 0.000 1.221 22 G CA -0.310 44.715 45.100 -0.125 0.000 0.912 22 G HN 0.598 nan 8.290 nan 0.000 0.483 23 A N -0.151 122.456 122.820 -0.354 0.000 2.450 23 A HA 0.553 4.872 4.320 -0.002 0.000 0.255 23 A C 0.905 177.973 177.584 -0.860 0.000 1.096 23 A CA 0.609 52.303 52.037 -0.573 0.000 0.778 23 A CB -0.999 17.546 19.000 -0.759 0.000 1.031 23 A HN 2.088 nan 8.150 nan 0.000 0.494 24 F N 1.044 120.987 119.950 -0.011 0.000 3.014 24 F HA -0.217 4.309 4.527 -0.000 0.000 0.254 24 F C 0.204 176.005 175.800 0.002 0.000 0.977 24 F CA 0.468 58.459 58.000 -0.016 0.000 0.848 24 F CB -2.666 36.305 39.000 -0.048 0.000 0.784 24 F HN 1.280 nan 8.300 nan 0.000 0.740 25 S N -2.413 113.344 115.700 0.096 0.000 2.565 25 S HA 0.836 5.304 4.470 -0.002 0.000 0.274 25 S C -0.968 173.663 174.600 0.052 0.000 1.144 25 S CA -0.496 57.776 58.200 0.120 0.000 0.849 25 S CB 1.822 65.107 63.200 0.142 0.000 1.103 25 S HN 0.789 nan 8.310 nan 0.000 0.455 26 V N 1.164 121.121 119.914 0.072 0.000 2.914 26 V HA 0.742 4.860 4.120 -0.002 0.000 0.314 26 V C -0.743 175.390 176.094 0.066 0.000 1.084 26 V CA -0.780 61.553 62.300 0.055 0.000 0.963 26 V CB 2.065 33.924 31.823 0.060 0.000 1.025 26 V HN 0.890 nan 8.190 nan 0.000 0.432 27 V N 4.068 124.019 119.914 0.062 0.000 2.378 27 V HA 0.598 4.716 4.120 -0.002 0.000 0.288 27 V C -0.148 176.001 176.094 0.091 0.000 1.016 27 V CA -0.574 61.777 62.300 0.085 0.000 0.840 27 V CB 1.435 33.297 31.823 0.067 0.000 0.994 27 V HN 0.872 nan 8.190 nan 0.000 0.431 28 R N 3.025 123.597 120.500 0.121 0.000 2.750 28 R HA 0.604 4.942 4.340 -0.002 0.000 0.281 28 R C -0.375 176.018 176.300 0.154 0.000 0.972 28 R CA -1.014 55.159 56.100 0.122 0.000 0.912 28 R CB 2.568 32.942 30.300 0.123 0.000 1.187 28 R HN 0.683 nan 8.270 nan 0.000 0.464 29 R N 1.365 121.945 120.500 0.133 0.000 2.543 29 R HA 0.258 4.597 4.340 -0.002 0.000 0.277 29 R C -0.673 175.735 176.300 0.180 0.000 1.074 29 R CA -0.075 56.113 56.100 0.147 0.000 1.076 29 R CB 0.398 30.758 30.300 0.101 0.000 0.993 29 R HN 0.835 nan 8.270 nan 0.000 0.459 30 C N 1.202 120.642 119.300 0.233 0.000 2.994 30 C HA 0.736 5.195 4.460 -0.002 0.000 0.305 30 C C -0.882 174.297 174.990 0.315 0.000 1.251 30 C CA -1.036 58.142 59.018 0.266 0.000 1.478 30 C CB 1.114 29.049 27.740 0.325 0.000 1.922 30 C HN 0.519 nan 8.230 nan 0.000 0.472 31 V N 2.346 122.418 119.914 0.264 0.000 2.448 31 V HA 0.393 4.512 4.120 -0.002 0.000 0.295 31 V C 0.189 176.427 176.094 0.240 0.000 1.025 31 V CA -0.092 62.352 62.300 0.239 0.000 0.859 31 V CB 1.146 33.028 31.823 0.099 0.000 0.988 31 V HN 1.029 nan 8.190 nan 0.000 0.431 32 H N 4.709 123.885 119.070 0.176 0.000 2.955 32 H HA 0.141 4.695 4.556 -0.002 0.000 0.290 32 H C 0.982 176.213 175.328 -0.162 0.000 1.047 32 H CA 0.105 56.046 56.048 -0.179 0.000 1.484 32 H CB 0.769 30.509 29.762 -0.036 0.000 1.501 32 H HN 0.694 nan 8.280 nan 0.000 0.521 33 K N 2.421 122.515 120.400 -0.509 0.000 2.015 33 K HA -0.167 4.152 4.320 -0.002 0.000 0.216 33 K C 1.949 178.342 176.600 -0.346 0.000 1.052 33 K CA 2.326 58.392 56.287 -0.369 0.000 0.937 33 K CB -0.082 32.203 32.500 -0.357 0.000 0.719 33 K HN 0.555 nan 8.250 nan 0.000 0.446 34 T N 0.400 114.635 114.554 -0.532 0.000 2.708 34 T HA -0.137 4.211 4.350 -0.002 0.000 0.266 34 T C 2.123 176.756 174.700 -0.112 0.000 1.037 34 T CA 2.029 63.954 62.100 -0.292 0.000 1.146 34 T CB -0.370 68.334 68.868 -0.272 0.000 0.865 34 T HN 0.545 nan 8.240 nan 0.000 0.435 35 T N -1.573 112.988 114.554 0.012 0.000 3.044 35 T HA 0.371 4.720 4.350 -0.002 0.000 0.255 35 T C 1.923 176.662 174.700 0.065 0.000 1.073 35 T CA 0.977 63.150 62.100 0.122 0.000 1.125 35 T CB -0.161 68.869 68.868 0.271 0.000 0.908 35 T HN 0.543 nan 8.240 nan 0.000 0.480 36 G N 1.423 110.253 108.800 0.049 0.000 2.179 36 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.260 36 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.260 36 G C -0.008 174.908 174.900 0.027 0.000 0.977 36 G CA 0.191 45.303 45.100 0.021 0.000 0.641 36 G HN 0.648 nan 8.290 nan 0.000 0.533 37 L N 0.874 122.137 121.223 0.065 0.000 2.426 37 L HA 0.386 4.725 4.340 -0.002 0.000 0.271 37 L C 0.825 177.576 176.870 -0.198 0.000 1.169 37 L CA -0.071 54.704 54.840 -0.108 0.000 0.836 37 L CB 0.500 42.477 42.059 -0.135 0.000 1.112 37 L HN 0.238 nan 8.230 nan 0.000 0.465 38 E N 2.436 122.387 120.200 -0.415 0.000 2.242 38 E HA 0.601 4.949 4.350 -0.002 0.000 0.275 38 E C -1.288 174.923 176.600 -0.648 0.000 1.002 38 E CA -0.391 55.836 56.400 -0.289 0.000 0.841 38 E CB 1.591 31.207 29.700 -0.139 0.000 1.109 38 E HN 0.238 nan 8.360 nan 0.000 0.394 39 F N -0.180 119.832 119.950 0.103 0.000 2.715 39 F HA 0.563 5.089 4.527 -0.001 0.000 0.318 39 F C -0.590 175.293 175.800 0.138 0.000 1.141 39 F CA -1.140 56.927 58.000 0.113 0.000 0.950 39 F CB 1.338 40.408 39.000 0.117 0.000 1.374 39 F HN 0.413 nan 8.300 nan 0.000 0.477 40 A N 0.885 123.940 122.820 0.392 0.000 2.273 40 A HA 0.832 5.151 4.320 -0.002 0.000 0.315 40 A C -0.991 176.796 177.584 0.337 0.000 1.256 40 A CA -0.494 51.722 52.037 0.299 0.000 0.851 40 A CB 0.300 19.447 19.000 0.246 0.000 1.172 40 A HN 0.948 nan 8.150 nan 0.000 0.508 41 A N 2.834 125.816 122.820 0.271 0.000 2.276 41 A HA 0.609 4.928 4.320 -0.002 0.000 0.316 41 A C 0.053 177.759 177.584 0.202 0.000 1.229 41 A CA -0.593 51.581 52.037 0.228 0.000 0.851 41 A CB 0.442 19.579 19.000 0.228 0.000 1.165 41 A HN 0.765 nan 8.150 nan 0.000 0.513 42 K N 3.491 124.026 120.400 0.225 0.000 2.268 42 K HA 0.434 4.752 4.320 -0.002 0.000 0.276 42 K C -1.271 175.374 176.600 0.074 0.000 1.080 42 K CA -0.432 55.968 56.287 0.187 0.000 0.910 42 K CB 0.061 32.740 32.500 0.300 0.000 1.163 42 K HN 0.574 nan 8.250 nan 0.000 0.465 43 I N 6.392 126.972 120.570 0.016 0.000 2.337 43 I HA 0.208 4.376 4.170 -0.002 0.000 0.291 43 I C -0.075 176.057 176.117 0.025 0.000 1.046 43 I CA -0.049 61.169 61.300 -0.137 0.000 1.324 43 I CB 0.816 38.744 38.000 -0.120 0.000 1.409 43 I HN 0.438 nan 8.210 nan 0.000 0.494 44 I N 6.028 126.607 120.570 0.015 0.000 2.362 44 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 44 I C 0.196 176.355 176.117 0.069 0.000 0.994 44 I CA -0.690 60.691 61.300 0.135 0.000 1.158 44 I CB 1.109 39.190 38.000 0.135 0.000 1.315 44 I HN 0.495 nan 8.210 nan 0.000 0.451 45 N N 4.613 123.325 118.700 0.020 0.000 2.430 45 N HA 0.084 4.823 4.740 -0.002 0.000 0.265 45 N C 0.471 175.777 175.510 -0.340 0.000 1.100 45 N CA 0.084 52.918 53.050 -0.360 0.000 0.961 45 N CB 1.117 39.454 38.487 -0.250 0.000 1.075 45 N HN 0.735 nan 8.380 nan 0.000 0.478 46 T N 0.189 114.534 114.554 -0.350 0.000 3.215 46 T HA 0.064 4.413 4.350 -0.002 0.000 0.271 46 T C 1.380 175.956 174.700 -0.207 0.000 1.012 46 T CA -0.461 61.479 62.100 -0.266 0.000 0.899 46 T CB 0.044 68.935 68.868 0.038 0.000 1.089 46 T HN 0.454 nan 8.240 nan 0.000 0.552 47 K N 2.235 122.488 120.400 -0.246 0.000 2.360 47 K HA -0.004 4.314 4.320 -0.002 0.000 0.201 47 K C 1.191 177.706 176.600 -0.141 0.000 1.046 47 K CA 1.151 57.341 56.287 -0.161 0.000 0.945 47 K CB -0.187 32.208 32.500 -0.174 0.000 0.750 47 K HN 0.417 nan 8.250 nan 0.000 0.464 48 K N 0.304 120.579 120.400 -0.209 0.000 2.380 48 K HA 0.294 4.613 4.320 -0.002 0.000 0.198 48 K C 0.329 176.764 176.600 -0.275 0.000 1.070 48 K CA -0.286 55.883 56.287 -0.196 0.000 1.040 48 K CB 0.413 32.809 32.500 -0.173 0.000 0.903 48 K HN 0.000 nan 8.250 nan 0.000 0.549 49 L N 2.717 123.672 121.223 -0.447 0.000 2.514 49 L HA -0.035 4.304 4.340 -0.002 0.000 0.280 49 L C 0.969 177.534 176.870 -0.509 0.000 1.223 49 L CA -0.065 54.384 54.840 -0.652 0.000 0.864 49 L CB 0.289 41.617 42.059 -1.219 0.000 1.118 49 L HN 0.195 nan 8.230 nan 0.000 0.494 50 S N 1.994 117.474 115.700 -0.367 0.000 2.694 50 S HA 0.459 4.928 4.470 -0.002 0.000 0.278 50 S C 1.023 175.575 174.600 -0.080 0.000 1.152 50 S CA -0.218 57.884 58.200 -0.163 0.000 1.010 50 S CB 1.484 64.618 63.200 -0.110 0.000 1.104 50 S HN 0.655 nan 8.310 nan 0.000 0.547 51 A N 0.814 123.662 122.820 0.047 0.000 1.933 51 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 51 A C 2.329 179.963 177.584 0.083 0.000 1.175 51 A CA 0.872 52.989 52.037 0.133 0.000 0.628 51 A CB -0.689 18.358 19.000 0.078 0.000 0.814 51 A HN 0.717 nan 8.150 nan 0.000 0.444 52 R N 0.157 120.661 120.500 0.008 0.000 2.115 52 R HA -0.060 4.279 4.340 -0.002 0.000 0.226 52 R C 1.289 177.563 176.300 -0.043 0.000 1.100 52 R CA 1.239 57.333 56.100 -0.010 0.000 0.980 52 R CB -0.673 29.613 30.300 -0.023 0.000 0.875 52 R HN 0.559 nan 8.270 nan 0.000 0.445 53 D N 0.194 120.521 120.400 -0.121 0.000 2.117 53 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 53 D C 1.880 178.064 176.300 -0.195 0.000 0.982 53 D CA 1.015 54.887 54.000 -0.215 0.000 0.828 53 D CB -0.294 40.278 40.800 -0.381 0.000 0.967 53 D HN 0.187 nan 8.370 nan 0.000 0.464 54 F N 1.167 121.055 119.950 -0.104 0.000 2.216 54 F HA -0.151 4.369 4.527 -0.013 0.000 0.300 54 F C 2.771 178.516 175.800 -0.091 0.000 1.085 54 F CA 0.712 58.647 58.000 -0.108 0.000 1.326 54 F CB 0.006 38.958 39.000 -0.080 0.000 1.027 54 F HN -0.075 nan 8.300 nan 0.000 0.497 55 Q N 0.895 120.764 119.800 0.116 0.000 2.084 55 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 55 Q C 1.953 177.962 176.000 0.015 0.000 0.978 55 Q CA 1.502 57.335 55.803 0.050 0.000 0.844 55 Q CB 0.004 28.760 28.738 0.029 0.000 0.898 55 Q HN 0.362 nan 8.270 nan 0.000 0.426 56 K N -0.032 120.364 120.400 -0.006 0.000 2.148 56 K HA -0.137 4.182 4.320 -0.002 0.000 0.204 56 K C 2.006 178.596 176.600 -0.018 0.000 1.050 56 K CA 0.786 57.062 56.287 -0.018 0.000 0.942 56 K CB -0.048 32.433 32.500 -0.031 0.000 0.724 56 K HN 0.158 nan 8.250 nan 0.000 0.446 57 L N 2.066 123.269 121.223 -0.033 0.000 2.109 57 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 57 L C 2.220 179.049 176.870 -0.068 0.000 1.086 57 L CA 1.701 56.499 54.840 -0.070 0.000 0.760 57 L CB -0.340 41.637 42.059 -0.136 0.000 0.910 57 L HN 0.223 nan 8.230 nan 0.000 0.437 58 E N -0.836 119.347 120.200 -0.030 0.000 2.208 58 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 58 E C 2.272 178.869 176.600 -0.004 0.000 0.988 58 E CA 0.783 57.175 56.400 -0.013 0.000 0.828 58 E CB -0.444 29.260 29.700 0.007 0.000 0.763 58 E HN 0.517 nan 8.360 nan 0.000 0.478 59 R N 1.126 121.624 120.500 -0.003 0.000 2.066 59 R HA -0.179 4.160 4.340 -0.002 0.000 0.232 59 R C 2.356 178.663 176.300 0.012 0.000 1.131 59 R CA 1.788 57.888 56.100 -0.000 0.000 0.955 59 R CB -0.182 30.116 30.300 -0.004 0.000 0.851 59 R HN 0.316 nan 8.270 nan 0.000 0.432 60 E N -0.160 120.055 120.200 0.026 0.000 2.058 60 E HA -0.214 4.134 4.350 -0.002 0.000 0.194 60 E C 1.780 178.412 176.600 0.054 0.000 0.997 60 E CA 1.319 57.759 56.400 0.066 0.000 0.801 60 E CB -0.115 29.642 29.700 0.095 0.000 0.746 60 E HN 0.484 nan 8.360 nan 0.000 0.450 61 A N 1.501 124.339 122.820 0.029 0.000 1.877 61 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 61 A C 2.202 179.779 177.584 -0.011 0.000 1.186 61 A CA 1.697 53.741 52.037 0.011 0.000 0.620 61 A CB -0.621 18.390 19.000 0.019 0.000 0.822 61 A HN 0.255 nan 8.150 nan 0.000 0.443 62 R N -0.236 120.259 120.500 -0.008 0.000 2.083 62 R HA -0.113 4.225 4.340 -0.002 0.000 0.237 62 R C 1.988 178.271 176.300 -0.029 0.000 1.137 62 R CA 1.897 57.987 56.100 -0.017 0.000 0.951 62 R CB -0.432 29.861 30.300 -0.012 0.000 0.851 62 R HN 0.549 nan 8.270 nan 0.000 0.434 63 I N 0.233 120.785 120.570 -0.029 0.000 2.142 63 I HA -0.381 3.787 4.170 -0.002 0.000 0.240 63 I C 2.546 178.582 176.117 -0.135 0.000 1.078 63 I CA 1.287 62.551 61.300 -0.058 0.000 1.343 63 I CB -0.356 37.631 38.000 -0.023 0.000 1.046 63 I HN 0.375 nan 8.210 nan 0.000 0.405 64 C N 0.587 119.798 119.300 -0.148 0.000 2.413 64 C HA -0.162 4.297 4.460 -0.002 0.000 0.276 64 C C 2.854 177.794 174.990 -0.084 0.000 1.248 64 C CA 0.835 59.744 59.018 -0.182 0.000 1.742 64 C CB -1.332 26.397 27.740 -0.018 0.000 2.017 64 C HN 0.418 nan 8.230 nan 0.000 0.481 65 R N 0.706 121.174 120.500 -0.053 0.000 2.193 65 R HA -0.130 4.209 4.340 -0.002 0.000 0.229 65 R C 2.181 178.476 176.300 -0.008 0.000 1.110 65 R CA 1.015 57.096 56.100 -0.032 0.000 0.988 65 R CB -0.258 30.018 30.300 -0.039 0.000 0.871 65 R HN 0.580 nan 8.270 nan 0.000 0.458 66 K N 0.791 121.180 120.400 -0.018 0.000 2.365 66 K HA 0.028 4.346 4.320 -0.002 0.000 0.197 66 K C -0.101 176.531 176.600 0.054 0.000 1.042 66 K CA 0.402 56.691 56.287 0.003 0.000 0.987 66 K CB 0.335 32.822 32.500 -0.023 0.000 0.779 66 K HN 0.073 nan 8.250 nan 0.000 0.484 67 L N 4.002 125.256 121.223 0.050 0.000 2.297 67 L HA 0.225 4.564 4.340 -0.002 0.000 0.277 67 L C -0.663 176.331 176.870 0.207 0.000 1.040 67 L CA -0.769 54.191 54.840 0.200 0.000 0.867 67 L CB 1.370 43.446 42.059 0.027 0.000 1.244 67 L HN 0.117 nan 8.230 nan 0.000 0.433 68 Q N 4.046 124.008 119.800 0.269 0.000 2.462 68 Q HA 0.398 4.737 4.340 -0.002 0.000 0.247 68 Q C -1.329 174.632 176.000 -0.066 0.000 1.044 68 Q CA -0.378 55.489 55.803 0.106 0.000 0.803 68 Q CB 1.927 30.720 28.738 0.091 0.000 1.190 68 Q HN 0.551 nan 8.270 nan 0.000 0.507 69 H N 3.966 122.915 119.070 -0.201 0.000 2.996 69 H HA 0.274 4.829 4.556 -0.002 0.000 0.368 69 H C -2.257 172.990 175.328 -0.134 0.000 1.185 69 H CA -1.522 54.316 56.048 -0.351 0.000 1.160 69 H CB 2.664 32.062 29.762 -0.607 0.000 1.820 69 H HN 0.254 nan 8.280 nan 0.000 0.547 70 P HA -0.061 nan 4.420 nan 0.000 0.225 70 P C -0.137 177.213 177.300 0.083 0.000 1.148 70 P CA 0.986 64.006 63.100 -0.133 0.000 0.779 70 P CB 0.414 31.971 31.700 -0.238 0.000 0.780 71 N N -0.681 118.241 118.700 0.370 0.000 2.275 71 N HA 0.279 5.018 4.740 -0.002 0.000 0.236 71 N C -0.108 175.522 175.510 0.201 0.000 1.154 71 N CA -0.093 53.108 53.050 0.252 0.000 0.866 71 N CB 0.413 39.039 38.487 0.232 0.000 1.093 71 N HN 0.151 nan 8.380 nan 0.000 0.515 72 I N 0.793 121.498 120.570 0.225 0.000 2.582 72 I HA 0.250 4.419 4.170 -0.002 0.000 0.292 72 I C -0.045 176.199 176.117 0.210 0.000 1.066 72 I CA -1.548 59.896 61.300 0.240 0.000 1.053 72 I CB 2.196 40.355 38.000 0.264 0.000 1.241 72 I HN -0.186 nan 8.210 nan 0.000 0.421 73 V N 2.480 122.531 119.914 0.228 0.000 2.557 73 V HA 0.217 4.336 4.120 -0.002 0.000 0.301 73 V C 0.160 176.424 176.094 0.282 0.000 1.026 73 V CA -0.216 62.203 62.300 0.200 0.000 1.137 73 V CB 0.333 32.204 31.823 0.081 0.000 0.917 73 V HN 0.788 nan 8.190 nan 0.000 0.484 74 R N 4.606 125.281 120.500 0.292 0.000 2.221 74 R HA 0.564 4.903 4.340 -0.002 0.000 0.327 74 R C -0.785 175.728 176.300 0.356 0.000 1.033 74 R CA -0.908 55.357 56.100 0.274 0.000 0.887 74 R CB 0.954 31.372 30.300 0.197 0.000 1.057 74 R HN 0.917 nan 8.270 nan 0.000 0.455 75 L N 4.347 125.699 121.223 0.214 0.000 2.290 75 L HA 0.278 4.617 4.340 -0.002 0.000 0.284 75 L C 0.477 177.328 176.870 -0.032 0.000 1.078 75 L CA 0.366 55.156 54.840 -0.084 0.000 0.815 75 L CB 0.905 42.831 42.059 -0.222 0.000 1.162 75 L HN 0.890 nan 8.230 nan 0.000 0.435 76 H N 2.611 121.585 119.070 -0.160 0.000 2.486 76 H HA 0.311 4.867 4.556 -0.001 0.000 0.287 76 H C -0.309 174.909 175.328 -0.184 0.000 1.010 76 H CA 0.771 56.733 56.048 -0.144 0.000 1.324 76 H CB 0.558 30.179 29.762 -0.235 0.000 1.446 76 H HN 0.710 nan 8.280 nan 0.000 0.537 77 D N -1.014 119.200 120.400 -0.310 0.000 2.648 77 D HA 0.211 4.850 4.640 -0.002 0.000 0.244 77 D C -1.569 174.615 176.300 -0.193 0.000 1.244 77 D CA -0.416 53.414 54.000 -0.283 0.000 0.772 77 D CB 2.064 42.722 40.800 -0.237 0.000 1.379 77 D HN 0.093 nan 8.370 nan 0.000 0.428 78 S N 1.710 117.340 115.700 -0.116 0.000 2.733 78 S HA 0.702 5.171 4.470 -0.002 0.000 0.294 78 S C -1.182 173.360 174.600 -0.098 0.000 1.149 78 S CA -0.576 57.600 58.200 -0.040 0.000 1.034 78 S CB 0.124 63.364 63.200 0.066 0.000 1.015 78 S HN 0.341 nan 8.310 nan 0.000 0.486 79 I N 3.539 123.948 120.570 -0.268 0.000 2.545 79 I HA 0.449 4.618 4.170 -0.002 0.000 0.292 79 I C -0.708 175.102 176.117 -0.511 0.000 1.040 79 I CA -0.766 60.390 61.300 -0.239 0.000 1.068 79 I CB 2.273 40.266 38.000 -0.011 0.000 1.251 79 I HN 0.492 nan 8.210 nan 0.000 0.424 80 Q N 5.761 125.405 119.800 -0.260 0.000 2.333 80 Q HA 0.452 4.791 4.340 -0.002 0.000 0.265 80 Q C -1.099 174.919 176.000 0.030 0.000 0.989 80 Q CA -0.190 55.543 55.803 -0.117 0.000 0.842 80 Q CB 1.531 30.291 28.738 0.037 0.000 1.262 80 Q HN 0.597 nan 8.270 nan 0.000 0.451 81 E N 1.807 122.083 120.200 0.127 0.000 2.586 81 E HA 0.171 4.519 4.350 -0.002 0.000 0.232 81 E C 0.396 177.080 176.600 0.139 0.000 0.854 81 E CA -0.490 56.008 56.400 0.163 0.000 0.938 81 E CB 0.469 30.341 29.700 0.286 0.000 1.518 81 E HN 0.671 nan 8.360 nan 0.000 0.400 82 E N 0.703 120.997 120.200 0.157 0.000 2.028 82 E HA -0.222 4.126 4.350 -0.002 0.000 0.217 82 E C 1.207 177.865 176.600 0.097 0.000 1.039 82 E CA 2.100 58.574 56.400 0.123 0.000 0.882 82 E CB -0.558 29.231 29.700 0.148 0.000 0.794 82 E HN 0.183 nan 8.360 nan 0.000 0.488 83 S N -0.997 114.776 115.700 0.123 0.000 2.650 83 S HA 0.384 4.852 4.470 -0.002 0.000 0.240 83 S C -0.759 173.589 174.600 -0.420 0.000 1.007 83 S CA -0.540 57.588 58.200 -0.121 0.000 0.984 83 S CB 0.085 63.153 63.200 -0.221 0.000 0.910 83 S HN 0.120 nan 8.310 nan 0.000 0.509 84 F N 0.877 120.830 119.950 0.004 0.000 2.599 84 F HA 0.484 5.011 4.527 -0.001 0.000 0.311 84 F C -0.036 175.641 175.800 -0.205 0.000 1.076 84 F CA -1.010 56.896 58.000 -0.157 0.000 0.937 84 F CB 1.237 40.028 39.000 -0.350 0.000 1.282 84 F HN 0.047 nan 8.300 nan 0.000 0.460 85 H N 1.437 120.390 119.070 -0.196 0.000 2.538 85 H HA 0.438 4.994 4.556 -0.000 0.000 0.353 85 H C -1.843 173.221 175.328 -0.441 0.000 1.109 85 H CA -0.703 55.248 56.048 -0.161 0.000 1.192 85 H CB 1.575 31.334 29.762 -0.004 0.000 1.555 85 H HN 0.580 nan 8.280 nan 0.000 0.518 86 Y N 4.272 124.341 120.300 -0.385 0.000 2.331 86 Y HA 0.318 4.867 4.550 -0.002 0.000 0.334 86 Y C -0.151 175.620 175.900 -0.214 0.000 0.960 86 Y CA -0.815 57.062 58.100 -0.373 0.000 1.130 86 Y CB 1.567 39.479 38.460 -0.915 0.000 1.164 86 Y HN 0.343 nan 8.280 nan 0.000 0.458 87 L N 4.863 126.117 121.223 0.052 0.000 2.277 87 L HA 0.503 4.841 4.340 -0.002 0.000 0.284 87 L C -0.848 175.902 176.870 -0.200 0.000 1.028 87 L CA -0.947 53.845 54.840 -0.081 0.000 0.835 87 L CB 1.039 43.133 42.059 0.059 0.000 1.215 87 L HN 0.385 nan 8.230 nan 0.000 0.425 88 V N 4.208 123.940 119.914 -0.304 0.000 2.368 88 V HA 0.357 4.476 4.120 -0.002 0.000 0.266 88 V C -0.066 175.893 176.094 -0.227 0.000 1.045 88 V CA -0.135 62.056 62.300 -0.181 0.000 0.899 88 V CB 0.509 32.189 31.823 -0.238 0.000 1.006 88 V HN 0.373 nan 8.190 nan 0.000 0.470 89 F N 1.289 121.344 119.950 0.175 0.000 2.572 89 F HA 0.507 5.032 4.527 -0.004 0.000 0.342 89 F C 0.801 176.794 175.800 0.321 0.000 1.064 89 F CA -1.063 57.067 58.000 0.217 0.000 1.008 89 F CB 0.762 39.861 39.000 0.165 0.000 1.303 89 F HN 0.349 nan 8.300 nan 0.000 0.492 90 D N 0.813 121.509 120.400 0.495 0.000 2.368 90 D HA 0.081 4.720 4.640 -0.002 0.000 0.240 90 D C -0.321 176.118 176.300 0.233 0.000 1.169 90 D CA -0.048 54.148 54.000 0.327 0.000 0.906 90 D CB 0.861 41.788 40.800 0.213 0.000 1.187 90 D HN 0.063 nan 8.370 nan 0.000 0.435 91 L N 2.030 123.319 121.223 0.109 0.000 2.433 91 L HA 0.083 4.421 4.340 -0.002 0.000 0.275 91 L C -0.126 176.780 176.870 0.060 0.000 1.128 91 L CA -0.024 54.863 54.840 0.078 0.000 0.875 91 L CB 0.334 42.401 42.059 0.013 0.000 1.171 91 L HN 0.124 nan 8.230 nan 0.000 0.463 92 V N 1.827 121.777 119.914 0.061 0.000 2.326 92 V HA 0.515 4.634 4.120 -0.002 0.000 0.281 92 V C 0.579 176.688 176.094 0.024 0.000 1.015 92 V CA -0.157 62.165 62.300 0.036 0.000 0.823 92 V CB 0.866 32.705 31.823 0.027 0.000 1.009 92 V HN 0.827 nan 8.190 nan 0.000 0.436 93 T N -0.018 114.547 114.554 0.018 0.000 3.132 93 T HA 0.275 4.623 4.350 -0.002 0.000 0.274 93 T C 1.433 176.138 174.700 0.009 0.000 1.011 93 T CA 0.657 62.766 62.100 0.014 0.000 0.899 93 T CB 0.613 69.490 68.868 0.015 0.000 1.089 93 T HN 0.891 nan 8.240 nan 0.000 0.543 94 G N 0.962 109.766 108.800 0.007 0.000 2.650 94 G HA2 0.469 4.428 3.960 -0.002 0.000 0.214 94 G HA3 0.469 4.428 3.960 -0.002 0.000 0.214 94 G C 1.030 175.933 174.900 0.005 0.000 1.136 94 G CA 0.084 45.187 45.100 0.005 0.000 0.789 94 G HN 1.103 nan 8.290 nan 0.000 0.536 95 G N -0.184 108.618 108.800 0.002 0.000 2.782 95 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.228 95 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.228 95 G C -0.384 174.516 174.900 -0.001 0.000 1.372 95 G CA -0.406 44.694 45.100 0.000 0.000 0.862 95 G HN 0.445 nan 8.290 nan 0.000 0.547 96 E N -0.259 119.941 120.200 -0.001 0.000 2.360 96 E HA 0.269 4.618 4.350 -0.002 0.000 0.269 96 E C 1.559 178.186 176.600 0.046 0.000 1.022 96 E CA -0.215 56.184 56.400 -0.003 0.000 0.887 96 E CB 1.207 30.898 29.700 -0.015 0.000 0.990 96 E HN 0.582 nan 8.360 nan 0.000 0.426 97 L N 4.239 125.498 121.223 0.060 0.000 2.013 97 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 97 L C 1.576 178.605 176.870 0.265 0.000 1.073 97 L CA 1.827 56.752 54.840 0.142 0.000 0.753 97 L CB -0.358 41.805 42.059 0.173 0.000 0.890 97 L HN 0.699 nan 8.230 nan 0.000 0.432 98 F N -0.637 119.306 119.950 -0.013 0.000 2.269 98 F HA -0.173 4.354 4.527 -0.001 0.000 0.301 98 F C 2.396 178.180 175.800 -0.025 0.000 1.082 98 F CA 0.373 58.366 58.000 -0.011 0.000 1.360 98 F CB -0.096 38.952 39.000 0.080 0.000 1.041 98 F HN 0.191 nan 8.300 nan 0.000 0.512 99 E N 0.126 120.432 120.200 0.177 0.000 2.107 99 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 99 E C 1.747 178.363 176.600 0.027 0.000 0.982 99 E CA 0.892 57.341 56.400 0.081 0.000 0.809 99 E CB -0.516 29.218 29.700 0.057 0.000 0.756 99 E HN 0.454 nan 8.360 nan 0.000 0.459 100 D N 0.756 121.171 120.400 0.025 0.000 2.149 100 D HA -0.081 4.558 4.640 -0.002 0.000 0.201 100 D C 2.076 178.346 176.300 -0.050 0.000 0.972 100 D CA 0.446 54.443 54.000 -0.005 0.000 0.835 100 D CB 0.098 40.902 40.800 0.008 0.000 0.966 100 D HN 0.143 nan 8.370 nan 0.000 0.476 101 I N 1.219 121.727 120.570 -0.104 0.000 2.226 101 I HA -0.242 3.926 4.170 -0.002 0.000 0.245 101 I C 2.504 178.463 176.117 -0.263 0.000 1.100 101 I CA 0.914 62.049 61.300 -0.275 0.000 1.374 101 I CB -0.257 37.418 38.000 -0.542 0.000 1.057 101 I HN -0.005 nan 8.210 nan 0.000 0.413 102 V N -1.234 118.572 119.914 -0.180 0.000 3.241 102 V HA 0.035 4.153 4.120 -0.002 0.000 0.269 102 V C 1.884 177.933 176.094 -0.074 0.000 1.151 102 V CA 1.376 63.602 62.300 -0.124 0.000 1.158 102 V CB -0.985 30.796 31.823 -0.069 0.000 0.764 102 V HN 0.348 nan 8.190 nan 0.000 0.508 103 A N -0.249 122.532 122.820 -0.066 0.000 2.390 103 A HA 0.402 4.721 4.320 -0.002 0.000 0.232 103 A C 1.182 178.735 177.584 -0.052 0.000 1.233 103 A CA -0.477 51.531 52.037 -0.048 0.000 0.907 103 A CB -0.059 18.921 19.000 -0.032 0.000 0.967 103 A HN 0.563 nan 8.150 nan 0.000 0.512 104 R N -0.091 120.379 120.500 -0.050 0.000 2.531 104 R HA 0.265 4.604 4.340 -0.002 0.000 0.273 104 R C 0.857 177.100 176.300 -0.095 0.000 1.070 104 R CA -0.094 55.987 56.100 -0.032 0.000 1.112 104 R CB 0.800 31.123 30.300 0.039 0.000 1.049 104 R HN 0.501 nan 8.270 nan 0.000 0.508 105 E N 1.348 121.430 120.200 -0.197 0.000 2.076 105 E HA -0.033 4.316 4.350 -0.002 0.000 0.190 105 E C -0.523 175.569 176.600 -0.847 0.000 0.979 105 E CA 0.883 56.955 56.400 -0.546 0.000 0.807 105 E CB 0.299 29.595 29.700 -0.673 0.000 0.761 105 E HN 0.351 nan 8.360 nan 0.000 0.454 106 F N -0.515 119.390 119.950 -0.075 0.000 2.540 106 F HA 0.398 4.923 4.527 -0.002 0.000 0.317 106 F C -0.885 175.068 175.800 0.255 0.000 1.104 106 F CA -1.143 56.832 58.000 -0.042 0.000 0.913 106 F CB 1.683 40.642 39.000 -0.068 0.000 1.170 106 F HN -0.110 nan 8.300 nan 0.000 0.450 107 Y N 2.782 123.378 120.300 0.494 0.000 2.330 107 Y HA 0.533 5.081 4.550 -0.002 0.000 0.324 107 Y C -0.677 175.305 175.900 0.138 0.000 1.093 107 Y CA -0.964 57.267 58.100 0.218 0.000 1.103 107 Y CB 1.339 39.861 38.460 0.104 0.000 1.183 107 Y HN 0.661 nan 8.280 nan 0.000 0.433 108 S N 2.706 118.160 115.700 -0.410 0.000 2.823 108 S HA 0.462 4.931 4.470 -0.002 0.000 0.316 108 S C 0.629 174.912 174.600 -0.528 0.000 1.116 108 S CA -0.569 57.395 58.200 -0.393 0.000 0.911 108 S CB 1.742 64.843 63.200 -0.164 0.000 1.276 108 S HN 0.727 nan 8.310 nan 0.000 0.565 109 E N 0.179 120.210 120.200 -0.282 0.000 2.106 109 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 109 E C 2.232 178.697 176.600 -0.226 0.000 0.984 109 E CA 1.077 57.399 56.400 -0.131 0.000 0.806 109 E CB -0.446 29.295 29.700 0.069 0.000 0.750 109 E HN 0.710 nan 8.360 nan 0.000 0.458 110 A N 1.531 124.196 122.820 -0.258 0.000 1.940 110 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 110 A C 1.681 179.132 177.584 -0.223 0.000 1.176 110 A CA 1.758 53.613 52.037 -0.303 0.000 0.631 110 A CB -0.319 18.551 19.000 -0.217 0.000 0.814 110 A HN 0.168 nan 8.150 nan 0.000 0.446 111 D N 0.074 120.371 120.400 -0.173 0.000 2.117 111 D HA -0.021 4.618 4.640 -0.002 0.000 0.198 111 D C 2.267 178.575 176.300 0.012 0.000 0.982 111 D CA 1.450 55.431 54.000 -0.033 0.000 0.828 111 D CB -0.470 40.339 40.800 0.014 0.000 0.967 111 D HN 0.425 nan 8.370 nan 0.000 0.464 112 A N 0.756 123.521 122.820 -0.091 0.000 1.933 112 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 112 A C 2.339 179.956 177.584 0.054 0.000 1.175 112 A CA 2.050 54.130 52.037 0.072 0.000 0.628 112 A CB -0.666 18.383 19.000 0.082 0.000 0.814 112 A HN 0.225 nan 8.150 nan 0.000 0.444 113 S N -1.281 114.285 115.700 -0.225 0.000 2.368 113 S HA -0.262 4.207 4.470 -0.002 0.000 0.225 113 S C 1.942 176.466 174.600 -0.126 0.000 1.030 113 S CA 1.719 59.618 58.200 -0.502 0.000 0.999 113 S CB -0.624 61.826 63.200 -1.249 0.000 0.844 113 S HN 0.790 nan 8.310 nan 0.000 0.459 114 H N -0.832 118.128 119.070 -0.183 0.000 2.387 114 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 114 H C 2.244 177.565 175.328 -0.011 0.000 1.090 114 H CA 1.558 57.553 56.048 -0.087 0.000 1.332 114 H CB -0.134 29.587 29.762 -0.067 0.000 1.386 114 H HN 0.519 nan 8.280 nan 0.000 0.516 115 C N 0.624 119.976 119.300 0.086 0.000 2.453 115 C HA -0.121 4.338 4.460 -0.002 0.000 0.277 115 C C 2.760 177.803 174.990 0.088 0.000 1.262 115 C CA 0.272 59.322 59.018 0.052 0.000 1.718 115 C CB -0.775 27.031 27.740 0.109 0.000 2.031 115 C HN 0.605 nan 8.230 nan 0.000 0.480 116 I N 1.062 121.709 120.570 0.129 0.000 2.286 116 I HA -0.216 3.952 4.170 -0.002 0.000 0.248 116 I C 2.612 178.803 176.117 0.123 0.000 1.115 116 I CA 1.512 62.902 61.300 0.150 0.000 1.392 116 I CB -1.535 36.612 38.000 0.244 0.000 1.065 116 I HN 0.564 nan 8.210 nan 0.000 0.418 117 Q N 0.785 120.655 119.800 0.116 0.000 2.061 117 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 117 Q C 2.217 178.278 176.000 0.102 0.000 0.984 117 Q CA 1.860 57.728 55.803 0.109 0.000 0.846 117 Q CB 0.028 28.833 28.738 0.111 0.000 0.902 117 Q HN 0.553 nan 8.270 nan 0.000 0.421 118 Q N -0.038 119.821 119.800 0.098 0.000 2.084 118 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 118 Q C 2.149 178.179 176.000 0.051 0.000 0.978 118 Q CA 1.457 57.306 55.803 0.077 0.000 0.844 118 Q CB -0.053 28.706 28.738 0.034 0.000 0.898 118 Q HN 0.482 nan 8.270 nan 0.000 0.426 119 I N 0.498 121.092 120.570 0.040 0.000 2.286 119 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 119 I C 2.079 178.192 176.117 -0.006 0.000 1.115 119 I CA 1.017 62.322 61.300 0.008 0.000 1.392 119 I CB -0.196 37.813 38.000 0.016 0.000 1.065 119 I HN 0.207 nan 8.210 nan 0.000 0.418 120 L N 0.279 121.518 121.223 0.027 0.000 2.093 120 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 120 L C 2.481 179.352 176.870 0.000 0.000 1.085 120 L CA 1.397 56.249 54.840 0.020 0.000 0.755 120 L CB -0.521 41.577 42.059 0.065 0.000 0.904 120 L HN 0.253 nan 8.230 nan 0.000 0.435 121 E N -0.179 120.035 120.200 0.024 0.000 2.110 121 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 121 E C 2.320 178.826 176.600 -0.157 0.000 0.988 121 E CA 1.519 57.932 56.400 0.022 0.000 0.804 121 E CB -0.077 29.700 29.700 0.129 0.000 0.745 121 E HN 0.537 nan 8.360 nan 0.000 0.458 122 S N 1.024 116.617 115.700 -0.179 0.000 2.368 122 S HA -0.123 4.345 4.470 -0.002 0.000 0.224 122 S C 2.060 176.588 174.600 -0.120 0.000 1.029 122 S CA 0.661 58.709 58.200 -0.254 0.000 0.988 122 S CB -0.221 62.932 63.200 -0.078 0.000 0.838 122 S HN 0.080 nan 8.310 nan 0.000 0.462 123 I N 3.005 123.493 120.570 -0.137 0.000 2.252 123 I HA -0.039 4.129 4.170 -0.002 0.000 0.245 123 I C 3.099 178.998 176.117 -0.363 0.000 1.102 123 I CA 1.191 62.324 61.300 -0.279 0.000 1.385 123 I CB -2.006 35.808 38.000 -0.309 0.000 1.064 123 I HN 0.437 nan 8.210 nan 0.000 0.414 124 A N 0.080 122.807 122.820 -0.155 0.000 1.940 124 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 124 A C 2.361 179.980 177.584 0.058 0.000 1.176 124 A CA 1.519 53.544 52.037 -0.020 0.000 0.631 124 A CB -1.067 17.966 19.000 0.054 0.000 0.814 124 A HN 0.457 nan 8.150 nan 0.000 0.446 125 Y N 0.111 120.358 120.300 -0.089 0.000 2.163 125 Y HA -0.259 4.291 4.550 -0.001 0.000 0.288 125 Y C 2.669 178.586 175.900 0.028 0.000 1.136 125 Y CA 1.380 59.460 58.100 -0.034 0.000 1.147 125 Y CB -0.836 37.529 38.460 -0.159 0.000 0.987 125 Y HN 0.398 nan 8.280 nan 0.000 0.509 126 C N -0.001 119.330 119.300 0.052 0.000 2.413 126 C HA -0.249 4.209 4.460 -0.002 0.000 0.277 126 C C 2.589 177.656 174.990 0.130 0.000 1.228 126 C CA 1.756 60.827 59.018 0.089 0.000 1.731 126 C CB -1.633 26.242 27.740 0.225 0.000 2.042 126 C HN 0.647 nan 8.230 nan 0.000 0.468 127 H N 0.817 119.905 119.070 0.029 0.000 2.387 127 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 127 H C 2.448 177.767 175.328 -0.016 0.000 1.099 127 H CA 1.538 57.600 56.048 0.024 0.000 1.315 127 H CB -0.134 29.659 29.762 0.052 0.000 1.380 127 H HN 0.623 nan 8.280 nan 0.000 0.513 128 S N 0.525 116.271 115.700 0.078 0.000 2.447 128 S HA -0.080 4.389 4.470 -0.002 0.000 0.233 128 S C 1.470 176.028 174.600 -0.069 0.000 1.006 128 S CA 0.750 58.951 58.200 0.002 0.000 0.957 128 S CB 0.020 63.214 63.200 -0.011 0.000 0.773 128 S HN 0.392 nan 8.310 nan 0.000 0.507 129 N N 1.123 119.747 118.700 -0.128 0.000 2.268 129 N HA 0.201 4.939 4.740 -0.002 0.000 0.204 129 N C 1.049 176.526 175.510 -0.056 0.000 1.124 129 N CA 0.640 53.606 53.050 -0.139 0.000 0.838 129 N CB 0.613 38.946 38.487 -0.258 0.000 0.994 129 N HN 0.665 nan 8.380 nan 0.000 0.489 130 G N 1.257 110.048 108.800 -0.016 0.000 2.155 130 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 130 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 130 G C 0.067 174.971 174.900 0.007 0.000 0.983 130 G CA 0.020 45.115 45.100 -0.008 0.000 0.676 130 G HN 0.333 nan 8.290 nan 0.000 0.528 131 I N 0.074 120.677 120.570 0.056 0.000 2.412 131 I HA 0.583 4.751 4.170 -0.002 0.000 0.296 131 I C 0.046 176.283 176.117 0.201 0.000 0.987 131 I CA -1.102 60.258 61.300 0.101 0.000 1.180 131 I CB 2.052 40.124 38.000 0.121 0.000 1.340 131 I HN -0.044 nan 8.210 nan 0.000 0.455 132 V N 5.897 125.899 119.914 0.148 0.000 2.409 132 V HA 0.233 4.351 4.120 -0.002 0.000 0.291 132 V C 0.879 177.092 176.094 0.198 0.000 1.020 132 V CA -0.199 62.221 62.300 0.201 0.000 0.848 132 V CB 1.326 33.205 31.823 0.092 0.000 0.990 132 V HN 0.799 nan 8.190 nan 0.000 0.430 133 H N 6.226 125.377 119.070 0.135 0.000 2.326 133 H HA -0.013 4.543 4.556 0.000 0.000 0.301 133 H C 1.547 176.857 175.328 -0.030 0.000 1.081 133 H CA 2.257 58.301 56.048 -0.008 0.000 1.334 133 H CB 0.326 30.003 29.762 -0.142 0.000 1.385 133 H HN 0.839 nan 8.280 nan 0.000 0.504 134 R N -0.929 119.702 120.500 0.218 0.000 3.977 134 R HA -0.206 4.133 4.340 -0.002 0.000 0.428 134 R C 0.296 176.683 176.300 0.146 0.000 1.079 134 R CA 1.174 57.352 56.100 0.130 0.000 1.269 134 R CB -2.090 28.246 30.300 0.059 0.000 1.856 134 R HN 0.492 nan 8.270 nan 0.000 0.551 135 N N 0.428 119.347 118.700 0.365 0.000 2.466 135 N HA 0.096 4.835 4.740 -0.002 0.000 0.272 135 N C -0.828 174.685 175.510 0.006 0.000 1.455 135 N CA -0.317 52.846 53.050 0.189 0.000 0.875 135 N CB 0.452 39.012 38.487 0.122 0.000 1.372 135 N HN -0.062 nan 8.380 nan 0.000 0.492 136 L N 2.903 124.026 121.223 -0.166 0.000 2.530 136 L HA 0.188 4.527 4.340 -0.002 0.000 0.273 136 L C -0.243 176.382 176.870 -0.408 0.000 1.141 136 L CA 0.799 55.410 54.840 -0.382 0.000 0.905 136 L CB -0.434 41.458 42.059 -0.279 0.000 1.202 136 L HN 0.199 nan 8.230 nan 0.000 0.473 137 K N 3.433 123.551 120.400 -0.469 0.000 2.578 137 K HA 0.569 4.887 4.320 -0.002 0.000 0.287 137 K C -2.765 173.540 176.600 -0.491 0.000 1.010 137 K CA -1.593 54.284 56.287 -0.683 0.000 0.889 137 K CB 0.756 32.829 32.500 -0.711 0.000 1.514 137 K HN -0.007 nan 8.250 nan 0.000 0.424 138 P HA -0.297 nan 4.420 nan 0.000 0.216 138 P C 0.679 177.709 177.300 -0.451 0.000 1.167 138 P CA 1.814 64.484 63.100 -0.716 0.000 0.914 138 P CB 0.004 31.316 31.700 -0.646 0.000 0.793 139 E N -1.199 118.832 120.200 -0.281 0.000 2.396 139 E HA -0.158 4.191 4.350 -0.002 0.000 0.200 139 E C 0.607 177.105 176.600 -0.170 0.000 1.023 139 E CA 1.006 57.296 56.400 -0.185 0.000 0.857 139 E CB -1.096 28.528 29.700 -0.126 0.000 0.775 139 E HN 0.360 nan 8.360 nan 0.000 0.525 140 N N 0.459 119.035 118.700 -0.206 0.000 2.238 140 N HA 0.192 4.930 4.740 -0.002 0.000 0.222 140 N C -0.400 175.003 175.510 -0.178 0.000 1.133 140 N CA 0.069 53.014 53.050 -0.174 0.000 0.854 140 N CB 0.712 39.095 38.487 -0.173 0.000 1.041 140 N HN 0.154 nan 8.380 nan 0.000 0.510 141 L N 1.531 122.644 121.223 -0.184 0.000 2.324 141 L HA 0.485 4.824 4.340 -0.002 0.000 0.274 141 L C -0.408 176.411 176.870 -0.084 0.000 1.012 141 L CA -0.316 54.443 54.840 -0.135 0.000 0.859 141 L CB 1.103 43.070 42.059 -0.154 0.000 1.224 141 L HN -0.226 nan 8.230 nan 0.000 0.429 142 L N 3.149 124.342 121.223 -0.050 0.000 2.313 142 L HA 0.600 4.938 4.340 -0.002 0.000 0.268 142 L C -0.602 176.264 176.870 -0.007 0.000 1.010 142 L CA -1.017 53.806 54.840 -0.027 0.000 0.814 142 L CB 2.039 44.081 42.059 -0.029 0.000 1.304 142 L HN 0.298 nan 8.230 nan 0.000 0.441 143 L N 0.808 122.031 121.223 -0.001 0.000 2.317 143 L HA 0.375 4.714 4.340 -0.002 0.000 0.281 143 L C 1.118 177.992 176.870 0.005 0.000 1.024 143 L CA -0.112 54.729 54.840 0.002 0.000 0.810 143 L CB 1.388 43.448 42.059 0.003 0.000 1.240 143 L HN 0.852 nan 8.230 nan 0.000 0.427 144 A N 3.268 126.093 122.820 0.007 0.000 1.917 144 A HA -0.089 4.229 4.320 -0.002 0.000 0.219 144 A C 1.066 178.655 177.584 0.009 0.000 1.182 144 A CA 2.069 54.113 52.037 0.012 0.000 0.633 144 A CB -0.109 18.898 19.000 0.010 0.000 0.819 144 A HN 0.877 nan 8.150 nan 0.000 0.448 145 S N -4.299 111.404 115.700 0.005 0.000 2.724 145 S HA 0.487 4.955 4.470 -0.002 0.000 0.278 145 S C -0.080 174.522 174.600 0.003 0.000 1.190 145 S CA -0.481 57.721 58.200 0.004 0.000 0.860 145 S CB 0.613 63.814 63.200 0.001 0.000 1.206 145 S HN -0.014 nan 8.310 nan 0.000 0.507 146 K N 0.456 120.858 120.400 0.003 0.000 2.426 146 K HA 0.398 4.717 4.320 -0.002 0.000 0.193 146 K C 0.985 177.587 176.600 0.004 0.000 1.028 146 K CA 0.603 56.892 56.287 0.003 0.000 1.047 146 K CB -0.381 32.121 32.500 0.003 0.000 0.821 146 K HN 0.736 nan 8.250 nan 0.000 0.513 147 A N 1.861 124.683 122.820 0.003 0.000 2.466 147 A HA 0.071 4.389 4.320 -0.002 0.000 0.238 147 A C 0.012 177.600 177.584 0.007 0.000 1.074 147 A CA -0.022 52.017 52.037 0.004 0.000 0.774 147 A CB 0.194 19.195 19.000 0.003 0.000 1.015 147 A HN 0.113 nan 8.150 nan 0.000 0.498 148 K N 0.322 120.729 120.400 0.011 0.000 2.350 148 K HA 0.386 4.704 4.320 -0.002 0.000 0.279 148 K C 1.056 177.667 176.600 0.018 0.000 1.027 148 K CA 0.937 57.234 56.287 0.017 0.000 0.969 148 K CB 0.485 32.998 32.500 0.023 0.000 0.954 148 K HN 1.412 nan 8.250 nan 0.000 0.474 149 G N 1.280 110.091 108.800 0.018 0.000 2.176 149 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.253 149 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.253 149 G C 0.233 175.131 174.900 -0.004 0.000 0.979 149 G CA -0.013 45.098 45.100 0.019 0.000 0.641 149 G HN 0.841 nan 8.290 nan 0.000 0.530 150 A N 0.301 123.117 122.820 -0.008 0.000 2.548 150 A HA 0.663 4.982 4.320 -0.002 0.000 0.247 150 A C 1.174 178.741 177.584 -0.029 0.000 1.067 150 A CA 1.226 53.256 52.037 -0.011 0.000 0.757 150 A CB 0.140 19.137 19.000 -0.005 0.000 0.996 150 A HN 2.152 nan 8.150 nan 0.000 0.504 151 A N 2.785 125.593 122.820 -0.021 0.000 2.425 151 A HA 0.487 4.806 4.320 -0.002 0.000 0.242 151 A C 0.362 177.935 177.584 -0.018 0.000 1.077 151 A CA -0.263 51.757 52.037 -0.027 0.000 0.781 151 A CB 0.069 19.069 19.000 -0.001 0.000 1.020 151 A HN 1.105 nan 8.150 nan 0.000 0.494 152 V N 3.253 123.153 119.914 -0.025 0.000 2.583 152 V HA 0.276 4.395 4.120 -0.002 0.000 0.287 152 V C 0.068 176.174 176.094 0.019 0.000 1.051 152 V CA -0.244 62.052 62.300 -0.007 0.000 1.010 152 V CB 1.017 32.833 31.823 -0.012 0.000 0.988 152 V HN 0.837 nan 8.190 nan 0.000 0.478 153 K N 4.924 125.335 120.400 0.019 0.000 2.345 153 K HA 0.505 4.824 4.320 -0.002 0.000 0.255 153 K C -0.904 175.712 176.600 0.026 0.000 0.934 153 K CA -0.667 55.647 56.287 0.045 0.000 0.801 153 K CB 2.683 35.214 32.500 0.050 0.000 1.137 153 K HN 0.520 nan 8.250 nan 0.000 0.424 154 L N 2.353 123.611 121.223 0.058 0.000 2.319 154 L HA 0.422 4.761 4.340 -0.002 0.000 0.280 154 L C -0.321 176.608 176.870 0.097 0.000 1.099 154 L CA -0.051 54.794 54.840 0.009 0.000 0.828 154 L CB 0.933 43.005 42.059 0.021 0.000 1.150 154 L HN 0.854 nan 8.230 nan 0.000 0.442 155 A N 3.334 126.150 122.820 -0.007 0.000 2.437 155 A HA 0.517 4.836 4.320 -0.002 0.000 0.288 155 A C -0.595 176.987 177.584 -0.003 0.000 1.201 155 A CA -0.415 51.644 52.037 0.037 0.000 0.795 155 A CB 1.091 20.061 19.000 -0.050 0.000 1.359 155 A HN 0.756 nan 8.150 nan 0.000 0.435 156 D N -1.561 118.847 120.400 0.013 0.000 3.908 156 D HA -0.157 4.481 4.640 -0.002 0.000 0.237 156 D C -0.776 175.406 176.300 -0.196 0.000 1.091 156 D CA 0.730 54.715 54.000 -0.024 0.000 1.147 156 D CB -1.298 39.471 40.800 -0.051 0.000 0.857 156 D HN 0.432 nan 8.370 nan 0.000 0.410 157 F N 0.613 120.508 119.950 -0.093 0.000 2.713 157 F HA 0.341 4.865 4.527 -0.005 0.000 0.294 157 F C 2.257 177.966 175.800 -0.151 0.000 1.152 157 F CA 0.110 57.978 58.000 -0.221 0.000 1.385 157 F CB 0.560 39.521 39.000 -0.065 0.000 0.981 157 F HN 0.400 nan 8.300 nan 0.000 0.514 158 G N 0.107 108.900 108.800 -0.012 0.000 2.462 158 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.220 158 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.220 158 G C 1.395 176.278 174.900 -0.028 0.000 1.121 158 G CA 0.718 45.824 45.100 0.010 0.000 0.758 158 G HN 0.428 nan 8.290 nan 0.000 0.559 159 L N 0.118 121.280 121.223 -0.102 0.000 2.766 159 L HA 0.401 4.739 4.340 -0.002 0.000 0.242 159 L C 1.503 178.318 176.870 -0.091 0.000 1.136 159 L CA -0.435 54.356 54.840 -0.082 0.000 0.933 159 L CB 0.222 42.239 42.059 -0.070 0.000 1.241 159 L HN 0.173 nan 8.230 nan 0.000 0.522 160 A N 2.047 124.799 122.820 -0.112 0.000 2.483 160 A HA 0.447 4.765 4.320 -0.002 0.000 0.238 160 A C -0.026 177.553 177.584 -0.008 0.000 1.070 160 A CA 0.153 52.171 52.037 -0.032 0.000 0.770 160 A CB -0.040 19.043 19.000 0.138 0.000 1.008 160 A HN 0.366 nan 8.150 nan 0.000 0.497 161 I N -1.876 118.680 120.570 -0.025 0.000 2.865 161 I HA 0.506 4.675 4.170 -0.002 0.000 0.302 161 I C -0.623 175.452 176.117 -0.071 0.000 1.140 161 I CA -0.868 60.385 61.300 -0.079 0.000 1.021 161 I CB 2.346 40.232 38.000 -0.190 0.000 1.233 161 I HN 0.601 nan 8.210 nan 0.000 0.427 162 E N 3.156 123.312 120.200 -0.073 0.000 1.972 162 E HA 0.093 4.442 4.350 -0.002 0.000 0.292 162 E C 0.855 177.401 176.600 -0.090 0.000 1.193 162 E CA -0.207 56.159 56.400 -0.057 0.000 1.228 162 E CB 1.143 30.818 29.700 -0.041 0.000 1.167 162 E HN 0.562 nan 8.360 nan 0.000 0.479 163 V N 2.772 122.615 119.914 -0.120 0.000 2.626 163 V HA -0.222 3.897 4.120 -0.002 0.000 0.252 163 V C 0.343 176.400 176.094 -0.061 0.000 1.067 163 V CA 1.509 63.726 62.300 -0.139 0.000 1.081 163 V CB -0.834 30.891 31.823 -0.164 0.000 0.686 163 V HN 0.828 nan 8.190 nan 0.000 0.468 167 S N 1.155 116.857 115.700 0.002 0.000 2.603 167 S HA 0.503 4.971 4.470 -0.002 0.000 0.268 167 S C 0.148 174.759 174.600 0.019 0.000 1.317 167 S CA -0.332 57.874 58.200 0.011 0.000 1.012 167 S CB 1.492 64.705 63.200 0.023 0.000 0.926 167 S HN 0.164 nan 8.310 nan 0.000 0.539 168 E N 0.411 120.608 120.200 -0.004 0.000 2.265 168 E HA 0.707 5.056 4.350 -0.002 0.000 0.262 168 E C -0.802 175.738 176.600 -0.101 0.000 0.889 168 E CA -1.271 55.109 56.400 -0.034 0.000 0.789 168 E CB 1.452 31.140 29.700 -0.021 0.000 1.221 168 E HN 0.924 nan 8.360 nan 0.000 0.414 169 A N 2.759 125.438 122.820 -0.236 0.000 2.515 169 A HA 0.475 4.794 4.320 -0.002 0.000 0.292 169 A C -2.331 174.852 177.584 -0.668 0.000 1.065 169 A CA -1.059 50.771 52.037 -0.345 0.000 0.641 169 A CB 0.616 19.424 19.000 -0.320 0.000 1.306 169 A HN 0.641 nan 8.150 nan 0.000 0.441 170 W N 1.535 122.421 121.300 -0.689 0.000 2.338 170 W HA 0.637 5.296 4.660 -0.002 0.000 0.307 170 W C 0.043 176.063 176.519 -0.832 0.000 1.167 170 W CA -0.003 56.913 57.345 -0.716 0.000 1.208 170 W CB 0.600 29.850 29.460 -0.349 0.000 1.228 170 W HN 0.681 nan 8.180 nan 0.000 0.499 171 H N 4.993 123.334 119.070 -1.216 0.000 2.505 171 H HA 0.330 4.881 4.556 -0.007 0.000 0.289 171 H C 1.032 175.798 175.328 -0.937 0.000 1.052 171 H CA 0.698 56.230 56.048 -0.860 0.000 1.156 171 H CB -0.138 29.230 29.762 -0.656 0.000 1.507 171 H HN 0.687 nan 8.280 nan 0.000 0.548 172 G N 0.720 108.339 108.800 -1.967 0.000 2.661 172 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.685 172 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.685 172 G C -0.965 173.338 174.900 -0.994 0.000 1.298 172 G CA -0.979 43.066 45.100 -1.759 0.000 0.855 172 G HN 0.129 nan 8.290 nan 0.000 0.560 173 F N 1.546 121.368 119.950 -0.213 0.000 2.499 173 F HA 0.614 5.141 4.527 0.000 0.000 0.353 173 F C 1.115 176.888 175.800 -0.045 0.000 1.196 173 F CA 0.220 58.215 58.000 -0.009 0.000 1.244 173 F CB 0.720 39.777 39.000 0.095 0.000 1.577 173 F HN 0.846 nan 8.300 nan 0.000 0.614 174 A N 1.535 124.390 122.820 0.058 0.000 2.337 174 A HA 0.931 5.250 4.320 -0.002 0.000 0.329 174 A C 0.357 177.969 177.584 0.048 0.000 1.146 174 A CA 0.021 52.084 52.037 0.044 0.000 0.800 174 A CB 0.995 19.997 19.000 0.004 0.000 1.220 174 A HN 1.045 nan 8.150 nan 0.000 0.472 175 G N -0.086 108.753 108.800 0.066 0.000 2.384 175 G HA2 0.297 4.255 3.960 -0.002 0.000 0.668 175 G HA3 0.297 4.255 3.960 -0.002 0.000 0.668 175 G C -0.452 174.526 174.900 0.130 0.000 1.280 175 G CA -0.361 44.790 45.100 0.086 0.000 0.992 175 G HN 1.169 nan 8.290 nan 0.000 0.512 176 T N 3.375 118.042 114.554 0.189 0.000 2.806 176 T HA 0.561 4.910 4.350 -0.002 0.000 0.290 176 T C -0.559 174.314 174.700 0.287 0.000 0.966 176 T CA -0.414 61.840 62.100 0.257 0.000 1.060 176 T CB 2.036 71.134 68.868 0.383 0.000 0.927 176 T HN 0.498 nan 8.240 nan 0.000 0.485 177 P HA -0.182 nan 4.420 nan 0.000 0.216 177 P C 1.689 179.096 177.300 0.178 0.000 1.157 177 P CA 1.445 64.703 63.100 0.265 0.000 0.880 177 P CB -0.157 31.654 31.700 0.184 0.000 0.791 178 G N -1.866 106.969 108.800 0.059 0.000 2.498 178 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 178 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 178 G C 0.794 175.573 174.900 -0.201 0.000 1.119 178 G CA 0.403 45.440 45.100 -0.105 0.000 0.766 178 G HN 0.304 nan 8.290 nan 0.000 0.552 179 Y N -0.352 120.099 120.300 0.251 0.000 2.481 179 Y HA 0.425 4.973 4.550 -0.003 0.000 0.247 179 Y C 1.174 177.225 175.900 0.252 0.000 1.151 179 Y CA -0.877 57.392 58.100 0.282 0.000 1.238 179 Y CB 0.243 38.825 38.460 0.204 0.000 1.179 179 Y HN -0.070 nan 8.280 nan 0.000 0.524 180 L N 1.413 122.778 121.223 0.238 0.000 2.456 180 L HA 0.121 4.460 4.340 -0.002 0.000 0.272 180 L C 0.820 177.530 176.870 -0.266 0.000 1.189 180 L CA -0.275 54.585 54.840 0.033 0.000 0.846 180 L CB 0.559 42.643 42.059 0.042 0.000 1.111 180 L HN 0.162 nan 8.230 nan 0.000 0.475 181 S N 2.723 118.115 115.700 -0.513 0.000 2.632 181 S HA 0.346 4.815 4.470 -0.002 0.000 0.271 181 S C -1.652 172.473 174.600 -0.791 0.000 1.260 181 S CA -1.267 56.270 58.200 -1.106 0.000 1.010 181 S CB 1.315 64.081 63.200 -0.724 0.000 0.965 181 S HN 0.487 nan 8.310 nan 0.000 0.534 182 P HA -0.130 nan 4.420 nan 0.000 0.216 182 P C 0.802 177.940 177.300 -0.270 0.000 1.150 182 P CA 1.327 64.130 63.100 -0.495 0.000 0.837 182 P CB -0.015 31.416 31.700 -0.448 0.000 0.786 183 E N 0.226 120.286 120.200 -0.233 0.000 2.038 183 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 183 E C 2.226 178.850 176.600 0.039 0.000 1.000 183 E CA 1.132 57.497 56.400 -0.057 0.000 0.803 183 E CB -1.544 28.174 29.700 0.029 0.000 0.750 183 E HN 0.043 nan 8.360 nan 0.000 0.448 184 V N 1.038 120.924 119.914 -0.047 0.000 2.287 184 V HA -0.250 3.868 4.120 -0.002 0.000 0.248 184 V C 2.211 178.464 176.094 0.264 0.000 1.053 184 V CA 1.672 64.034 62.300 0.103 0.000 1.027 184 V CB -0.539 31.134 31.823 -0.250 0.000 0.646 184 V HN 0.263 nan 8.190 nan 0.000 0.447 185 L N -0.680 120.577 121.223 0.056 0.000 2.291 185 L HA -0.102 4.236 4.340 -0.002 0.000 0.214 185 L C 2.229 179.101 176.870 0.004 0.000 1.120 185 L CA 1.312 56.172 54.840 0.034 0.000 0.799 185 L CB -0.516 41.436 42.059 -0.178 0.000 0.925 185 L HN 0.309 nan 8.230 nan 0.000 0.446 186 K N 0.108 120.477 120.400 -0.052 0.000 2.404 186 K HA 0.062 4.381 4.320 -0.002 0.000 0.194 186 K C 0.305 176.782 176.600 -0.206 0.000 1.023 186 K CA -0.076 56.148 56.287 -0.105 0.000 1.094 186 K CB 0.316 32.760 32.500 -0.093 0.000 0.841 186 K HN 0.070 nan 8.250 nan 0.000 0.523 187 K N 1.293 121.504 120.400 -0.314 0.000 3.281 187 K HA -0.142 4.177 4.320 -0.002 0.000 0.295 187 K C -0.814 175.451 176.600 -0.559 0.000 1.233 187 K CA 0.744 56.458 56.287 -0.956 0.000 0.866 187 K CB -1.109 30.793 32.500 -0.997 0.000 1.265 187 K HN 0.257 nan 8.250 nan 0.000 0.482 188 D N 0.313 120.627 120.400 -0.143 0.000 2.387 188 D HA 0.249 4.888 4.640 -0.002 0.000 0.251 188 D C -2.293 174.090 176.300 0.139 0.000 1.141 188 D CA -1.739 52.244 54.000 -0.028 0.000 0.987 188 D CB 0.709 41.506 40.800 -0.005 0.000 1.116 188 D HN -0.149 nan 8.370 nan 0.000 0.491 189 P HA 0.076 nan 4.420 nan 0.000 0.269 189 P C -0.957 176.423 177.300 0.133 0.000 1.209 189 P CA 0.372 63.485 63.100 0.022 0.000 0.776 189 P CB 0.181 31.864 31.700 -0.027 0.000 0.876 190 Y N -0.713 119.605 120.300 0.030 0.000 2.609 190 Y HA 0.811 5.361 4.550 0.001 0.000 0.336 190 Y C -0.440 175.517 175.900 0.094 0.000 1.129 190 Y CA -0.923 57.208 58.100 0.052 0.000 1.040 190 Y CB 0.702 39.193 38.460 0.051 0.000 1.310 190 Y HN 0.381 nan 8.280 nan 0.000 0.460 191 S N 0.440 116.337 115.700 0.328 0.000 3.888 191 S HA 0.315 4.784 4.470 -0.002 0.000 0.307 191 S C 0.455 175.120 174.600 0.108 0.000 1.122 191 S CA -0.132 58.177 58.200 0.180 0.000 1.197 191 S CB 0.422 63.658 63.200 0.060 0.000 1.533 191 S HN 0.656 nan 8.310 nan 0.000 0.696 192 K N 1.700 122.047 120.400 -0.089 0.000 2.127 192 K HA -0.030 4.289 4.320 -0.002 0.000 0.208 192 K C -1.460 175.077 176.600 -0.104 0.000 1.047 192 K CA 2.368 58.427 56.287 -0.380 0.000 0.927 192 K CB -1.269 30.718 32.500 -0.856 0.000 0.716 192 K HN 0.311 nan 8.250 nan 0.000 0.450 193 P HA -0.186 nan 4.420 nan 0.000 0.220 193 P C 1.200 178.616 177.300 0.194 0.000 1.144 193 P CA 1.187 64.370 63.100 0.139 0.000 0.800 193 P CB -0.119 31.659 31.700 0.129 0.000 0.772 194 V N -2.915 117.089 119.914 0.149 0.000 2.490 194 V HA -0.221 3.897 4.120 -0.002 0.000 0.250 194 V C 1.691 177.910 176.094 0.209 0.000 1.061 194 V CA 2.146 64.517 62.300 0.118 0.000 1.064 194 V CB -1.412 30.389 31.823 -0.037 0.000 0.670 194 V HN 0.001 nan 8.190 nan 0.000 0.461 195 D N 0.651 121.195 120.400 0.240 0.000 2.144 195 D HA -0.041 4.598 4.640 -0.002 0.000 0.200 195 D C 2.175 178.611 176.300 0.227 0.000 0.978 195 D CA 1.317 55.460 54.000 0.239 0.000 0.833 195 D CB -0.116 40.884 40.800 0.333 0.000 0.961 195 D HN 0.420 nan 8.370 nan 0.000 0.470 196 I N 0.258 120.992 120.570 0.273 0.000 2.252 196 I HA -0.200 3.968 4.170 -0.002 0.000 0.245 196 I C 2.347 178.601 176.117 0.228 0.000 1.102 196 I CA 0.669 62.104 61.300 0.225 0.000 1.385 196 I CB -1.038 37.099 38.000 0.228 0.000 1.064 196 I HN 0.271 nan 8.210 nan 0.000 0.414 197 W N 2.469 123.834 121.300 0.107 0.000 2.358 197 W HA -0.208 4.452 4.660 -0.001 0.000 0.303 197 W C 2.494 179.093 176.519 0.133 0.000 1.208 197 W CA 2.231 59.638 57.345 0.104 0.000 1.274 197 W CB -0.202 29.305 29.460 0.079 0.000 1.138 197 W HN 0.139 nan 8.180 nan 0.000 0.515 198 A N 0.076 123.146 122.820 0.417 0.000 1.902 198 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 198 A C 2.188 179.891 177.584 0.198 0.000 1.181 198 A CA 1.857 54.103 52.037 0.349 0.000 0.623 198 A CB -1.707 17.434 19.000 0.235 0.000 0.818 198 A HN 0.415 nan 8.150 nan 0.000 0.443 199 C N -0.498 118.879 119.300 0.128 0.000 2.422 199 C HA 0.031 4.489 4.460 -0.002 0.000 0.279 199 C C 2.846 177.881 174.990 0.075 0.000 1.305 199 C CA 1.029 60.099 59.018 0.087 0.000 1.757 199 C CB -1.608 26.177 27.740 0.075 0.000 1.962 199 C HN 0.617 nan 8.230 nan 0.000 0.499 200 G N -0.198 108.606 108.800 0.008 0.000 2.403 200 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.216 200 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.216 200 G C 1.699 176.556 174.900 -0.073 0.000 1.154 200 G CA 1.187 46.235 45.100 -0.087 0.000 0.784 200 G HN 0.435 nan 8.290 nan 0.000 0.538 201 V N 1.184 121.075 119.914 -0.039 0.000 2.358 201 V HA -0.129 3.989 4.120 -0.002 0.000 0.246 201 V C 2.757 178.967 176.094 0.194 0.000 1.047 201 V CA 1.385 63.712 62.300 0.046 0.000 1.035 201 V CB -0.360 31.603 31.823 0.234 0.000 0.658 201 V HN 0.379 nan 8.190 nan 0.000 0.452 202 I N -0.591 120.136 120.570 0.261 0.000 2.226 202 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 202 I C 2.405 178.656 176.117 0.225 0.000 1.100 202 I CA 1.489 62.965 61.300 0.294 0.000 1.374 202 I CB -0.281 37.854 38.000 0.225 0.000 1.057 202 I HN 0.271 nan 8.210 nan 0.000 0.413 203 L N -0.232 121.093 121.223 0.169 0.000 2.046 203 L HA -0.293 4.046 4.340 -0.002 0.000 0.208 203 L C 2.735 179.685 176.870 0.134 0.000 1.077 203 L CA 1.723 56.650 54.840 0.146 0.000 0.747 203 L CB -0.420 41.703 42.059 0.106 0.000 0.896 203 L HN 0.248 nan 8.230 nan 0.000 0.432 204 Y N 0.653 120.963 120.300 0.017 0.000 2.165 204 Y HA -0.290 4.258 4.550 -0.002 0.000 0.286 204 Y C 2.328 178.182 175.900 -0.076 0.000 1.155 204 Y CA 1.929 60.067 58.100 0.063 0.000 1.164 204 Y CB -0.208 38.228 38.460 -0.039 0.000 0.978 204 Y HN 0.132 nan 8.280 nan 0.000 0.513 205 I N -0.548 120.110 120.570 0.147 0.000 2.252 205 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 205 I C 2.214 178.169 176.117 -0.270 0.000 1.102 205 I CA 1.154 62.378 61.300 -0.127 0.000 1.385 205 I CB -0.464 37.425 38.000 -0.186 0.000 1.064 205 I HN 0.205 nan 8.210 nan 0.000 0.414 206 L N 0.271 121.401 121.223 -0.155 0.000 2.265 206 L HA -0.188 4.151 4.340 -0.002 0.000 0.215 206 L C 2.286 179.114 176.870 -0.071 0.000 1.117 206 L CA 1.054 55.813 54.840 -0.135 0.000 0.782 206 L CB -0.275 41.813 42.059 0.048 0.000 0.914 206 L HN 0.326 nan 8.230 nan 0.000 0.441 207 L N -1.327 119.770 121.223 -0.210 0.000 2.253 207 L HA -0.018 4.320 4.340 -0.002 0.000 0.205 207 L C 1.931 178.461 176.870 -0.567 0.000 1.078 207 L CA 0.507 55.119 54.840 -0.379 0.000 0.805 207 L CB 0.009 41.755 42.059 -0.521 0.000 0.963 207 L HN 0.183 nan 8.230 nan 0.000 0.459 208 V N -5.511 114.008 119.914 -0.659 0.000 3.548 208 V HA 0.559 4.678 4.120 -0.002 0.000 0.279 208 V C 1.178 177.057 176.094 -0.358 0.000 1.446 208 V CA 0.364 62.277 62.300 -0.645 0.000 1.023 208 V CB 0.388 31.595 31.823 -1.027 0.000 0.820 208 V HN 0.389 nan 8.190 nan 0.000 0.438 209 G N 0.683 109.270 108.800 -0.355 0.000 2.175 209 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.244 209 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.244 209 G C -0.113 174.714 174.900 -0.122 0.000 0.982 209 G CA 0.557 45.519 45.100 -0.231 0.000 0.641 209 G HN 1.527 nan 8.290 nan 0.000 0.527 210 Y N -1.393 118.847 120.300 -0.101 0.000 2.581 210 Y HA 0.849 5.398 4.550 -0.002 0.000 0.345 210 Y C -2.802 173.141 175.900 0.072 0.000 1.036 210 Y CA -2.910 55.177 58.100 -0.023 0.000 1.042 210 Y CB 1.085 39.567 38.460 0.037 0.000 1.289 210 Y HN 0.069 nan 8.280 nan 0.000 0.471 211 P HA 0.188 nan 4.420 nan 0.000 0.278 211 P C -2.318 174.886 177.300 -0.160 0.000 1.238 211 P CA -1.740 61.377 63.100 0.028 0.000 0.794 211 P CB 1.955 33.737 31.700 0.137 0.000 0.955 212 P HA 0.007 nan 4.420 nan 0.000 0.222 212 P C -0.220 176.581 177.300 -0.832 0.000 1.153 212 P CA 1.116 63.414 63.100 -1.337 0.000 0.798 212 P CB 0.162 30.599 31.700 -2.105 0.000 0.796 213 F N -0.228 119.671 119.950 -0.086 0.000 2.460 213 F HA 0.512 5.038 4.527 -0.001 0.000 0.341 213 F C -0.195 175.703 175.800 0.164 0.000 1.130 213 F CA -0.903 57.124 58.000 0.046 0.000 0.962 213 F CB 0.945 39.969 39.000 0.040 0.000 1.171 213 F HN -0.073 nan 8.300 nan 0.000 0.436 214 W N 4.313 125.691 121.300 0.130 0.000 3.363 214 W HA 0.569 5.227 4.660 -0.003 0.000 0.306 214 W C -2.207 174.339 176.519 0.045 0.000 1.253 214 W CA -0.821 56.567 57.345 0.072 0.000 1.195 214 W CB 1.793 31.301 29.460 0.080 0.000 1.366 214 W HN 0.561 nan 8.180 nan 0.000 0.551 215 D N 1.719 121.432 120.400 -1.147 0.000 2.755 215 D HA 0.167 4.806 4.640 -0.002 0.000 0.277 215 D C 0.659 176.417 176.300 -0.903 0.000 1.261 215 D CA -0.322 53.004 54.000 -1.123 0.000 0.759 215 D CB 1.404 41.909 40.800 -0.492 0.000 1.279 215 D HN 0.279 nan 8.370 nan 0.000 0.420 216 E N 0.371 120.189 120.200 -0.637 0.000 1.998 216 E HA -0.049 4.300 4.350 -0.002 0.000 0.196 216 E C 0.267 176.735 176.600 -0.220 0.000 1.003 216 E CA 1.224 57.425 56.400 -0.331 0.000 0.829 216 E CB -0.437 29.130 29.700 -0.222 0.000 0.777 216 E HN 0.665 nan 8.360 nan 0.000 0.460 217 D N 0.679 120.968 120.400 -0.185 0.000 2.256 217 D HA 0.023 4.661 4.640 -0.002 0.000 0.250 217 D C 0.669 176.894 176.300 -0.124 0.000 1.093 217 D CA -0.189 53.746 54.000 -0.108 0.000 0.882 217 D CB 1.299 42.046 40.800 -0.087 0.000 1.185 217 D HN -0.018 nan 8.370 nan 0.000 0.437 218 Q N 0.949 120.679 119.800 -0.116 0.000 2.234 218 Q HA -0.211 4.128 4.340 -0.002 0.000 0.206 218 Q C 1.259 177.081 176.000 -0.296 0.000 0.980 218 Q CA 1.417 56.996 55.803 -0.373 0.000 0.869 218 Q CB -0.302 28.193 28.738 -0.405 0.000 0.912 218 Q HN 0.624 nan 8.270 nan 0.000 0.436 219 H N 0.426 119.413 119.070 -0.139 0.000 2.289 219 H HA -0.088 4.467 4.556 -0.001 0.000 0.296 219 H C 2.054 177.349 175.328 -0.055 0.000 1.091 219 H CA 1.580 57.609 56.048 -0.032 0.000 1.274 219 H CB -0.047 29.697 29.762 -0.030 0.000 1.364 219 H HN 0.126 nan 8.280 nan 0.000 0.490 220 R N 0.044 120.565 120.500 0.034 0.000 2.115 220 R HA -0.063 4.275 4.340 -0.002 0.000 0.230 220 R C 2.261 178.521 176.300 -0.066 0.000 1.111 220 R CA 0.679 56.764 56.100 -0.024 0.000 0.976 220 R CB -0.240 30.020 30.300 -0.068 0.000 0.870 220 R HN 0.250 nan 8.270 nan 0.000 0.445 221 L N 0.321 121.445 121.223 -0.165 0.000 2.017 221 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 221 L C 1.626 178.410 176.870 -0.144 0.000 1.073 221 L CA 2.069 56.783 54.840 -0.209 0.000 0.745 221 L CB -0.636 41.191 42.059 -0.387 0.000 0.894 221 L HN 0.155 nan 8.230 nan 0.000 0.432 222 Y N 0.314 120.566 120.300 -0.080 0.000 2.439 222 Y HA -0.009 4.541 4.550 -0.001 0.000 0.292 222 Y C 2.672 178.510 175.900 -0.103 0.000 1.130 222 Y CA 0.691 58.721 58.100 -0.117 0.000 1.254 222 Y CB -1.073 37.299 38.460 -0.147 0.000 1.000 222 Y HN 0.282 nan 8.280 nan 0.000 0.554 223 A N 0.283 123.147 122.820 0.073 0.000 1.873 223 A HA -0.236 4.082 4.320 -0.002 0.000 0.215 223 A C 2.254 179.858 177.584 0.032 0.000 1.186 223 A CA 1.691 53.752 52.037 0.040 0.000 0.616 223 A CB -0.764 18.257 19.000 0.035 0.000 0.823 223 A HN 0.548 nan 8.150 nan 0.000 0.442 224 Q N -0.374 119.452 119.800 0.044 0.000 2.230 224 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 224 Q C 1.803 177.840 176.000 0.061 0.000 0.963 224 Q CA 1.415 57.280 55.803 0.103 0.000 0.866 224 Q CB -0.331 28.512 28.738 0.175 0.000 0.931 224 Q HN 0.645 nan 8.270 nan 0.000 0.452 225 I N 0.858 121.352 120.570 -0.126 0.000 2.233 225 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 225 I C 2.205 178.197 176.117 -0.208 0.000 1.093 225 I CA 1.206 62.247 61.300 -0.431 0.000 1.380 225 I CB -0.155 37.609 38.000 -0.393 0.000 1.067 225 I HN 0.178 nan 8.210 nan 0.000 0.413 226 K N 0.936 121.264 120.400 -0.120 0.000 2.209 226 K HA -0.085 4.233 4.320 -0.002 0.000 0.204 226 K C 1.959 178.550 176.600 -0.016 0.000 1.048 226 K CA 1.389 57.617 56.287 -0.098 0.000 0.940 226 K CB -0.149 32.310 32.500 -0.068 0.000 0.729 226 K HN 0.301 nan 8.250 nan 0.000 0.451 227 A N 0.537 123.378 122.820 0.035 0.000 2.218 227 A HA 0.185 4.503 4.320 -0.002 0.000 0.209 227 A C 1.324 179.007 177.584 0.166 0.000 1.168 227 A CA 0.649 52.734 52.037 0.080 0.000 0.804 227 A CB -0.233 18.809 19.000 0.070 0.000 0.834 227 A HN 0.361 nan 8.150 nan 0.000 0.482 228 G N -1.035 107.918 108.800 0.256 0.000 2.273 228 G HA2 0.043 4.002 3.960 -0.002 0.000 0.280 228 G HA3 0.043 4.002 3.960 -0.002 0.000 0.280 228 G C 0.304 175.509 174.900 0.508 0.000 1.047 228 G CA 0.408 45.816 45.100 0.513 0.000 0.869 228 G HN 1.586 nan 8.290 nan 0.000 0.502 229 A N 0.321 123.408 122.820 0.445 0.000 2.506 229 A HA 0.745 5.064 4.320 -0.002 0.000 0.320 229 A C -0.037 177.735 177.584 0.314 0.000 1.424 229 A CA -0.014 52.178 52.037 0.257 0.000 1.044 229 A CB -0.008 19.083 19.000 0.152 0.000 1.140 229 A HN 1.673 nan 8.150 nan 0.000 0.538 230 Y N 0.478 120.750 120.300 -0.047 0.000 2.609 230 Y HA 0.809 5.358 4.550 -0.002 0.000 0.342 230 Y C -0.762 174.922 175.900 -0.360 0.000 1.058 230 Y CA -1.821 56.085 58.100 -0.323 0.000 1.055 230 Y CB 1.390 39.393 38.460 -0.761 0.000 1.292 230 Y HN 0.498 nan 8.280 nan 0.000 0.476 231 D N -0.056 120.159 120.400 -0.308 0.000 2.531 231 D HA 0.260 4.899 4.640 -0.002 0.000 0.244 231 D C -1.764 174.264 176.300 -0.453 0.000 1.090 231 D CA -0.735 53.013 54.000 -0.421 0.000 0.989 231 D CB 1.785 42.481 40.800 -0.174 0.000 1.433 231 D HN 0.615 nan 8.370 nan 0.000 0.492 232 Y N -0.128 119.950 120.300 -0.369 0.000 2.944 232 Y HA 0.354 4.902 4.550 -0.002 0.000 0.335 232 Y C -2.141 173.636 175.900 -0.204 0.000 1.075 232 Y CA -2.327 55.278 58.100 -0.826 0.000 1.240 232 Y CB 0.619 38.488 38.460 -0.985 0.000 1.167 232 Y HN -0.016 nan 8.280 nan 0.000 0.555 233 P HA 0.051 nan 4.420 nan 0.000 0.266 233 P C -0.050 177.471 177.300 0.367 0.000 1.195 233 P CA 0.332 63.621 63.100 0.314 0.000 0.768 233 P CB 0.848 32.751 31.700 0.339 0.000 0.838 234 S N 3.881 119.708 115.700 0.213 0.000 2.632 234 S HA 0.302 4.771 4.470 -0.002 0.000 0.271 234 S C -1.097 173.582 174.600 0.132 0.000 1.260 234 S CA -0.759 57.541 58.200 0.167 0.000 1.010 234 S CB 0.394 63.657 63.200 0.105 0.000 0.965 234 S HN 0.503 nan 8.310 nan 0.000 0.534 235 P HA 0.034 nan 4.420 nan 0.000 0.252 235 P C 1.109 178.448 177.300 0.066 0.000 1.218 235 P CA 0.270 63.416 63.100 0.076 0.000 0.807 235 P CB 0.218 31.942 31.700 0.040 0.000 1.072 236 E N 0.255 120.491 120.200 0.061 0.000 2.097 236 E HA -0.213 4.135 4.350 -0.002 0.000 0.196 236 E C 1.321 177.843 176.600 -0.130 0.000 1.000 236 E CA 1.272 57.635 56.400 -0.061 0.000 0.804 236 E CB -1.307 28.333 29.700 -0.099 0.000 0.740 236 E HN 0.339 nan 8.360 nan 0.000 0.454 237 W N 1.850 123.142 121.300 -0.014 0.000 2.937 237 W HA 0.017 4.675 4.660 -0.003 0.000 0.245 237 W C 1.466 177.932 176.519 -0.089 0.000 1.306 237 W CA 0.515 57.812 57.345 -0.081 0.000 1.470 237 W CB 0.246 29.683 29.460 -0.038 0.000 1.132 237 W HN 0.031 nan 8.180 nan 0.000 0.675 238 D N -0.832 119.644 120.400 0.127 0.000 2.310 238 D HA -0.109 4.530 4.640 -0.002 0.000 0.212 238 D C 1.936 178.244 176.300 0.015 0.000 0.965 238 D CA 1.701 55.740 54.000 0.065 0.000 0.879 238 D CB -0.405 40.425 40.800 0.051 0.000 0.921 238 D HN 0.234 nan 8.370 nan 0.000 0.510 239 T N -2.520 112.021 114.554 -0.022 0.000 3.069 239 T HA 0.215 4.563 4.350 -0.002 0.000 0.252 239 T C 0.704 175.363 174.700 -0.068 0.000 1.053 239 T CA -0.337 61.735 62.100 -0.048 0.000 0.964 239 T CB 0.304 69.131 68.868 -0.068 0.000 1.005 239 T HN -0.239 nan 8.240 nan 0.000 0.532 240 V N 3.983 123.855 119.914 -0.070 0.000 2.498 240 V HA 0.390 4.509 4.120 -0.002 0.000 0.279 240 V C 1.102 177.163 176.094 -0.054 0.000 1.048 240 V CA -0.854 61.394 62.300 -0.086 0.000 0.967 240 V CB 0.992 32.754 31.823 -0.101 0.000 0.988 240 V HN 0.675 nan 8.190 nan 0.000 0.473 241 T N 3.381 117.910 114.554 -0.042 0.000 2.903 241 T HA 0.128 4.476 4.350 -0.002 0.000 0.314 241 T C -1.807 172.824 174.700 -0.115 0.000 1.078 241 T CA -1.030 61.047 62.100 -0.037 0.000 1.114 241 T CB 0.832 69.730 68.868 0.049 0.000 0.987 241 T HN 0.466 nan 8.240 nan 0.000 0.548 242 P HA -0.077 nan 4.420 nan 0.000 0.219 242 P C 1.654 178.859 177.300 -0.158 0.000 1.150 242 P CA 0.713 63.742 63.100 -0.119 0.000 0.814 242 P CB 0.080 31.742 31.700 -0.063 0.000 0.787 243 E N 0.162 120.279 120.200 -0.138 0.000 2.110 243 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 243 E C 1.970 178.278 176.600 -0.486 0.000 0.988 243 E CA 1.549 57.847 56.400 -0.171 0.000 0.804 243 E CB -1.358 28.352 29.700 0.018 0.000 0.745 243 E HN 0.177 nan 8.360 nan 0.000 0.458 244 A N 2.172 124.522 122.820 -0.782 0.000 1.873 244 A HA -0.171 4.148 4.320 -0.002 0.000 0.215 244 A C 2.192 179.404 177.584 -0.621 0.000 1.186 244 A CA 1.691 53.001 52.037 -1.211 0.000 0.616 244 A CB -0.394 18.034 19.000 -0.952 0.000 0.823 244 A HN 0.156 nan 8.150 nan 0.000 0.442 245 K N -0.351 119.788 120.400 -0.435 0.000 2.097 245 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 245 K C 2.435 178.929 176.600 -0.175 0.000 1.049 245 K CA 1.335 57.379 56.287 -0.406 0.000 0.933 245 K CB -0.215 31.930 32.500 -0.591 0.000 0.717 245 K HN 0.460 nan 8.250 nan 0.000 0.442 246 S N 1.233 116.829 115.700 -0.174 0.000 2.356 246 S HA -0.137 4.331 4.470 -0.002 0.000 0.223 246 S C 1.945 176.506 174.600 -0.066 0.000 1.032 246 S CA 0.939 59.091 58.200 -0.080 0.000 1.005 246 S CB -0.186 62.971 63.200 -0.071 0.000 0.867 246 S HN 0.232 nan 8.310 nan 0.000 0.449 247 L N 1.641 122.779 121.223 -0.142 0.000 2.046 247 L HA 0.065 4.403 4.340 -0.002 0.000 0.208 247 L C 2.096 178.926 176.870 -0.066 0.000 1.077 247 L CA 1.693 56.476 54.840 -0.096 0.000 0.747 247 L CB -0.642 41.322 42.059 -0.159 0.000 0.896 247 L HN 0.428 nan 8.230 nan 0.000 0.432 248 I N -0.474 120.041 120.570 -0.093 0.000 2.179 248 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 248 I C 2.043 178.158 176.117 -0.003 0.000 1.088 248 I CA 1.400 62.679 61.300 -0.036 0.000 1.357 248 I CB -0.575 37.458 38.000 0.054 0.000 1.051 248 I HN 0.289 nan 8.210 nan 0.000 0.409 249 D N 0.611 121.067 120.400 0.093 0.000 2.123 249 D HA -0.161 4.477 4.640 -0.002 0.000 0.196 249 D C 2.362 178.711 176.300 0.081 0.000 0.992 249 D CA 1.912 56.002 54.000 0.149 0.000 0.833 249 D CB -0.256 40.635 40.800 0.151 0.000 0.954 249 D HN 0.372 nan 8.370 nan 0.000 0.455 250 S N -0.512 115.219 115.700 0.051 0.000 2.447 250 S HA -0.057 4.412 4.470 -0.002 0.000 0.233 250 S C 1.990 176.626 174.600 0.060 0.000 1.006 250 S CA 0.542 58.778 58.200 0.061 0.000 0.957 250 S CB -0.177 63.055 63.200 0.054 0.000 0.773 250 S HN 0.190 nan 8.310 nan 0.000 0.507 251 M N 0.574 120.180 119.600 0.011 0.000 2.357 251 M HA 0.297 4.775 4.480 -0.002 0.000 0.266 251 M C 0.753 176.989 176.300 -0.105 0.000 1.095 251 M CA 0.855 56.151 55.300 -0.007 0.000 1.156 251 M CB -0.139 32.435 32.600 -0.043 0.000 1.365 251 M HN 0.223 nan 8.290 nan 0.000 0.447 252 L N 1.000 122.065 121.223 -0.265 0.000 2.998 252 L HA 0.140 4.479 4.340 -0.002 0.000 0.234 252 L C -0.268 176.580 176.870 -0.036 0.000 1.350 252 L CA -0.220 54.253 54.840 -0.612 0.000 1.202 252 L CB -0.927 40.647 42.059 -0.808 0.000 1.583 252 L HN 0.040 nan 8.230 nan 0.000 0.456 253 T N -0.437 114.241 114.554 0.207 0.000 2.743 253 T HA 0.120 4.469 4.350 -0.002 0.000 0.293 253 T C 1.589 176.573 174.700 0.474 0.000 0.945 253 T CA -0.388 61.892 62.100 0.299 0.000 1.030 253 T CB 2.254 71.243 68.868 0.202 0.000 0.912 253 T HN -0.022 nan 8.240 nan 0.000 0.483 254 V N 3.559 123.727 119.914 0.424 0.000 2.324 254 V HA -0.150 3.969 4.120 -0.002 0.000 0.250 254 V C 1.402 177.588 176.094 0.152 0.000 1.060 254 V CA 1.463 63.938 62.300 0.292 0.000 1.042 254 V CB -0.540 31.393 31.823 0.184 0.000 0.650 254 V HN 0.876 nan 8.190 nan 0.000 0.450 255 N N 0.825 119.610 118.700 0.142 0.000 2.401 255 N HA 0.068 4.807 4.740 -0.002 0.000 0.255 255 N C -1.733 173.846 175.510 0.115 0.000 1.110 255 N CA -1.334 51.775 53.050 0.098 0.000 0.949 255 N CB 1.593 40.128 38.487 0.080 0.000 1.110 255 N HN 0.065 nan 8.380 nan 0.000 0.490 256 P HA -0.195 nan 4.420 nan 0.000 0.216 256 P C 0.552 177.912 177.300 0.100 0.000 1.154 256 P CA 1.465 64.631 63.100 0.110 0.000 0.865 256 P CB 0.265 32.018 31.700 0.088 0.000 0.789 257 K N -0.786 119.661 120.400 0.079 0.000 2.283 257 K HA -0.057 4.262 4.320 -0.002 0.000 0.202 257 K C 1.566 178.211 176.600 0.074 0.000 1.048 257 K CA 1.120 57.448 56.287 0.068 0.000 0.948 257 K CB -0.278 32.254 32.500 0.053 0.000 0.742 257 K HN 0.082 nan 8.250 nan 0.000 0.458 258 K N 0.069 120.521 120.400 0.086 0.000 2.353 258 K HA 0.092 4.411 4.320 -0.002 0.000 0.195 258 K C 0.359 177.022 176.600 0.104 0.000 1.031 258 K CA -0.039 56.300 56.287 0.087 0.000 1.079 258 K CB 0.421 32.971 32.500 0.084 0.000 0.857 258 K HN 0.041 nan 8.250 nan 0.000 0.535 259 R N 1.510 122.085 120.500 0.125 0.000 2.543 259 R HA 0.184 4.523 4.340 -0.002 0.000 0.277 259 R C 0.084 176.458 176.300 0.123 0.000 1.074 259 R CA -0.180 56.008 56.100 0.145 0.000 1.076 259 R CB 0.360 30.775 30.300 0.191 0.000 0.993 259 R HN 0.039 nan 8.270 nan 0.000 0.459 260 I N 3.113 123.752 120.570 0.116 0.000 2.754 260 I HA -0.010 4.158 4.170 -0.002 0.000 0.285 260 I C 0.430 176.621 176.117 0.123 0.000 1.166 260 I CA 0.285 61.649 61.300 0.105 0.000 1.417 260 I CB 0.946 39.002 38.000 0.093 0.000 1.382 260 I HN 0.817 nan 8.210 nan 0.000 0.588 261 T N 3.548 118.173 114.554 0.119 0.000 2.881 261 T HA 0.502 4.850 4.350 -0.002 0.000 0.278 261 T C 0.967 175.753 174.700 0.143 0.000 0.982 261 T CA -0.184 62.002 62.100 0.143 0.000 0.989 261 T CB 1.589 70.534 68.868 0.129 0.000 1.058 261 T HN 0.699 nan 8.240 nan 0.000 0.529 262 A N 0.674 123.595 122.820 0.169 0.000 1.873 262 A HA -0.056 4.263 4.320 -0.002 0.000 0.215 262 A C 2.035 179.681 177.584 0.104 0.000 1.186 262 A CA 1.559 53.667 52.037 0.118 0.000 0.616 262 A CB -1.072 17.971 19.000 0.070 0.000 0.823 262 A HN 0.913 nan 8.150 nan 0.000 0.442 263 D N -0.372 120.094 120.400 0.111 0.000 2.123 263 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 263 D C 2.166 178.519 176.300 0.089 0.000 0.992 263 D CA 1.601 55.659 54.000 0.097 0.000 0.833 263 D CB -0.352 40.505 40.800 0.095 0.000 0.954 263 D HN 0.644 nan 8.370 nan 0.000 0.455 264 Q N 0.337 120.192 119.800 0.092 0.000 2.079 264 Q HA -0.030 4.308 4.340 -0.002 0.000 0.200 264 Q C 2.283 178.336 176.000 0.088 0.000 0.974 264 Q CA 1.288 57.142 55.803 0.084 0.000 0.840 264 Q CB -0.113 28.675 28.738 0.083 0.000 0.898 264 Q HN 0.206 nan 8.270 nan 0.000 0.430 265 A N 0.904 123.783 122.820 0.097 0.000 1.940 265 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 265 A C 1.986 179.637 177.584 0.111 0.000 1.176 265 A CA 1.107 53.208 52.037 0.107 0.000 0.631 265 A CB -0.680 18.387 19.000 0.111 0.000 0.814 265 A HN 0.319 nan 8.150 nan 0.000 0.446 266 L N -1.253 120.029 121.223 0.098 0.000 2.456 266 L HA -0.107 4.232 4.340 -0.002 0.000 0.224 266 L C 1.830 178.749 176.870 0.080 0.000 1.148 266 L CA 1.089 55.984 54.840 0.091 0.000 0.825 266 L CB -0.205 41.904 42.059 0.084 0.000 0.937 266 L HN 0.354 nan 8.230 nan 0.000 0.450 267 K N -0.795 119.653 120.400 0.080 0.000 2.358 267 K HA 0.164 4.483 4.320 -0.002 0.000 0.197 267 K C 0.161 176.806 176.600 0.075 0.000 1.025 267 K CA -0.184 56.145 56.287 0.069 0.000 1.104 267 K CB 0.792 33.329 32.500 0.062 0.000 0.855 267 K HN -0.009 nan 8.250 nan 0.000 0.531 268 V N 2.876 122.848 119.914 0.097 0.000 2.555 268 V HA 0.017 4.136 4.120 -0.002 0.000 0.286 268 V C -1.509 174.661 176.094 0.126 0.000 1.044 268 V CA -1.211 61.158 62.300 0.115 0.000 1.026 268 V CB 1.217 33.127 31.823 0.145 0.000 0.981 268 V HN 0.027 nan 8.190 nan 0.000 0.480 269 P HA -0.197 nan 4.420 nan 0.000 0.216 269 P C 1.390 178.765 177.300 0.125 0.000 1.154 269 P CA 1.401 64.558 63.100 0.096 0.000 0.865 269 P CB 0.035 31.788 31.700 0.087 0.000 0.789 270 W N -0.411 120.886 121.300 -0.004 0.000 2.387 270 W HA -0.153 4.505 4.660 -0.003 0.000 0.272 270 W C 1.609 178.123 176.519 -0.008 0.000 1.224 270 W CA 1.277 58.615 57.345 -0.011 0.000 1.210 270 W CB -0.261 29.193 29.460 -0.009 0.000 1.125 270 W HN -0.146 nan 8.180 nan 0.000 0.572 271 I N -0.474 120.169 120.570 0.123 0.000 2.681 271 I HA -0.129 4.040 4.170 -0.002 0.000 0.247 271 I C 2.437 178.527 176.117 -0.046 0.000 1.091 271 I CA 1.364 62.671 61.300 0.011 0.000 1.442 271 I CB -1.695 36.380 38.000 0.127 0.000 1.219 271 I HN 0.131 nan 8.210 nan 0.000 0.451 272 C N 0.192 119.493 119.300 0.002 0.000 2.539 272 C HA 0.137 4.596 4.460 -0.002 0.000 0.271 272 C C 1.189 176.153 174.990 -0.044 0.000 1.412 272 C CA 0.085 59.094 59.018 -0.016 0.000 1.729 272 C CB -1.690 26.058 27.740 0.014 0.000 1.739 272 C HN 0.557 nan 8.230 nan 0.000 0.570 273 N N 0.539 119.202 118.700 -0.062 0.000 2.622 273 N HA 0.141 4.880 4.740 -0.002 0.000 0.293 273 N C 1.209 176.643 175.510 -0.126 0.000 1.788 273 N CA -0.211 52.794 53.050 -0.075 0.000 0.860 273 N CB -0.145 38.322 38.487 -0.033 0.000 1.388 273 N HN 0.644 nan 8.380 nan 0.000 0.496 274 R N -0.329 120.045 120.500 -0.209 0.000 2.120 274 R HA -0.054 4.285 4.340 -0.002 0.000 0.234 274 R C 0.508 176.661 176.300 -0.244 0.000 1.123 274 R CA 1.502 57.405 56.100 -0.328 0.000 0.975 274 R CB -0.128 29.917 30.300 -0.426 0.000 0.866 274 R HN 0.090 nan 8.270 nan 0.000 0.446 275 E N 0.111 120.201 120.200 -0.183 0.000 2.209 275 E HA -0.147 4.201 4.350 -0.002 0.000 0.196 275 E C 1.708 178.243 176.600 -0.108 0.000 0.993 275 E CA 1.249 57.564 56.400 -0.141 0.000 0.819 275 E CB 0.070 29.700 29.700 -0.118 0.000 0.745 275 E HN 0.281 nan 8.360 nan 0.000 0.477 276 R N -1.231 119.213 120.500 -0.093 0.000 2.194 276 R HA 0.182 4.521 4.340 -0.002 0.000 0.194 276 R C 1.901 178.177 176.300 -0.041 0.000 0.985 276 R CA 0.324 56.389 56.100 -0.059 0.000 1.104 276 R CB 0.127 30.402 30.300 -0.041 0.000 1.092 276 R HN 0.017 nan 8.270 nan 0.000 0.555 277 V N 0.547 120.436 119.914 -0.042 0.000 2.649 277 V HA 0.266 4.385 4.120 -0.002 0.000 0.248 277 V C 0.929 177.063 176.094 0.066 0.000 1.054 277 V CA 0.812 63.129 62.300 0.029 0.000 1.073 277 V CB -0.384 31.485 31.823 0.077 0.000 0.699 277 V HN 0.216 nan 8.190 nan 0.000 0.463 278 A N 0.288 123.033 122.820 -0.124 0.000 2.331 278 A HA 0.545 4.863 4.320 -0.002 0.000 0.283 278 A C 0.489 178.041 177.584 -0.053 0.000 1.142 278 A CA 0.053 52.001 52.037 -0.148 0.000 0.812 278 A CB 0.667 19.284 19.000 -0.638 0.000 1.074 278 A HN 0.257 nan 8.150 nan 0.000 0.497 279 S N 0.984 116.705 115.700 0.035 0.000 2.573 279 S HA 0.339 4.808 4.470 -0.002 0.000 0.277 279 S C 1.034 175.591 174.600 -0.071 0.000 1.346 279 S CA 0.243 58.433 58.200 -0.016 0.000 1.034 279 S CB 0.652 63.847 63.200 -0.008 0.000 0.879 279 S HN 1.544 nan 8.310 nan 0.000 0.528 280 A N 3.834 126.612 122.820 -0.071 0.000 2.431 280 A HA 0.330 4.648 4.320 -0.002 0.000 0.239 280 A C 0.768 178.313 177.584 -0.065 0.000 1.230 280 A CA -0.421 51.566 52.037 -0.085 0.000 0.928 280 A CB -0.497 18.450 19.000 -0.089 0.000 1.006 280 A HN 0.918 nan 8.150 nan 0.000 0.520 281 I N -1.683 118.857 120.570 -0.050 0.000 2.692 281 I HA 0.325 4.494 4.170 -0.002 0.000 0.284 281 I C 0.357 176.484 176.117 0.016 0.000 1.159 281 I CA -0.523 60.767 61.300 -0.017 0.000 1.423 281 I CB 0.176 38.160 38.000 -0.026 0.000 1.380 281 I HN 0.304 nan 8.210 nan 0.000 0.580 282 H N 5.943 125.012 119.070 -0.001 0.000 2.803 282 H HA 0.341 4.896 4.556 -0.002 0.000 0.330 282 H C -0.643 174.696 175.328 0.018 0.000 1.057 282 H CA -0.202 55.883 56.048 0.061 0.000 1.458 282 H CB 0.651 30.536 29.762 0.204 0.000 1.470 282 H HN 0.579 nan 8.280 nan 0.000 0.560 283 R N 4.916 125.096 120.500 -0.533 0.000 2.575 283 R HA 0.028 4.366 4.340 -0.002 0.000 0.281 283 R C 0.671 176.639 176.300 -0.553 0.000 1.272 283 R CA -0.433 55.407 56.100 -0.434 0.000 1.417 283 R CB 0.700 30.836 30.300 -0.274 0.000 1.121 283 R HN 0.674 nan 8.270 nan 0.000 0.583 284 Q N 1.474 120.892 119.800 -0.637 0.000 2.084 284 Q HA -0.222 4.116 4.340 -0.002 0.000 0.202 284 Q C 1.466 177.385 176.000 -0.134 0.000 0.978 284 Q CA 1.797 57.420 55.803 -0.299 0.000 0.844 284 Q CB 0.001 28.717 28.738 -0.036 0.000 0.898 284 Q HN 0.470 nan 8.270 nan 0.000 0.426 285 D N -1.523 118.801 120.400 -0.126 0.000 2.182 285 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 285 D C 1.133 177.386 176.300 -0.078 0.000 0.986 285 D CA 1.613 55.565 54.000 -0.079 0.000 0.847 285 D CB 0.248 41.002 40.800 -0.076 0.000 0.942 285 D HN 0.348 nan 8.370 nan 0.000 0.467 286 T N -0.142 114.344 114.554 -0.113 0.000 2.812 286 T HA -0.067 4.282 4.350 -0.002 0.000 0.264 286 T C 2.177 176.825 174.700 -0.087 0.000 1.042 286 T CA 0.613 62.652 62.100 -0.102 0.000 1.140 286 T CB -0.107 68.713 68.868 -0.081 0.000 0.870 286 T HN -0.008 nan 8.240 nan 0.000 0.445 287 V N 2.320 122.191 119.914 -0.071 0.000 2.343 287 V HA -0.180 3.939 4.120 -0.002 0.000 0.247 287 V C 2.353 178.414 176.094 -0.056 0.000 1.051 287 V CA 1.714 63.965 62.300 -0.082 0.000 1.036 287 V CB -0.555 31.256 31.823 -0.021 0.000 0.654 287 V HN 0.439 nan 8.190 nan 0.000 0.451 288 D N -0.507 119.873 120.400 -0.034 0.000 2.097 288 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 288 D C 2.197 178.495 176.300 -0.003 0.000 0.989 288 D CA 1.753 55.744 54.000 -0.016 0.000 0.827 288 D CB -0.450 40.343 40.800 -0.012 0.000 0.966 288 D HN 0.451 nan 8.370 nan 0.000 0.456 289 C N 0.654 119.954 119.300 0.000 0.000 2.425 289 C HA -0.035 4.424 4.460 -0.002 0.000 0.277 289 C C 2.940 177.964 174.990 0.057 0.000 1.280 289 C CA 0.079 59.121 59.018 0.040 0.000 1.744 289 C CB -1.048 26.742 27.740 0.084 0.000 1.989 289 C HN 0.360 nan 8.230 nan 0.000 0.491 290 L N 0.469 121.685 121.223 -0.012 0.000 2.131 290 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 290 L C 2.603 179.535 176.870 0.102 0.000 1.092 290 L CA 1.490 56.328 54.840 -0.003 0.000 0.759 290 L CB -0.525 41.427 42.059 -0.177 0.000 0.903 290 L HN 0.435 nan 8.230 nan 0.000 0.435 291 K N 0.516 120.943 120.400 0.046 0.000 2.057 291 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 291 K C 2.121 178.762 176.600 0.068 0.000 1.049 291 K CA 1.744 58.060 56.287 0.048 0.000 0.931 291 K CB -0.073 32.436 32.500 0.015 0.000 0.714 291 K HN 0.403 nan 8.250 nan 0.000 0.440 292 K N 0.171 120.614 120.400 0.072 0.000 2.097 292 K HA -0.127 4.192 4.320 -0.002 0.000 0.205 292 K C 2.026 178.680 176.600 0.091 0.000 1.050 292 K CA 1.188 57.509 56.287 0.056 0.000 0.938 292 K CB -0.420 32.100 32.500 0.034 0.000 0.718 292 K HN -0.004 nan 8.250 nan 0.000 0.442 293 F N 3.127 123.083 119.950 0.010 0.000 2.102 293 F HA -0.169 4.356 4.527 -0.003 0.000 0.298 293 F C 1.716 177.560 175.800 0.073 0.000 1.105 293 F CA 1.684 59.711 58.000 0.045 0.000 1.239 293 F CB -0.306 38.743 39.000 0.081 0.000 0.991 293 F HN 0.050 nan 8.300 nan 0.000 0.474 294 N N 0.857 119.651 118.700 0.157 0.000 2.166 294 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 294 N C 2.031 177.519 175.510 -0.036 0.000 1.019 294 N CA 1.437 54.522 53.050 0.057 0.000 0.856 294 N CB -0.946 37.626 38.487 0.141 0.000 0.993 294 N HN 0.430 nan 8.380 nan 0.000 0.426 295 A N 1.392 124.204 122.820 -0.013 0.000 1.902 295 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 295 A C 2.277 179.826 177.584 -0.058 0.000 1.181 295 A CA 1.407 53.428 52.037 -0.026 0.000 0.623 295 A CB -0.527 18.467 19.000 -0.010 0.000 0.818 295 A HN 0.256 nan 8.150 nan 0.000 0.443 296 R N -0.802 119.642 120.500 -0.094 0.000 2.092 296 R HA -0.107 4.231 4.340 -0.002 0.000 0.231 296 R C 2.389 178.604 176.300 -0.142 0.000 1.119 296 R CA 1.533 57.566 56.100 -0.112 0.000 0.970 296 R CB -0.216 30.000 30.300 -0.141 0.000 0.864 296 R HN 0.514 nan 8.270 nan 0.000 0.440 297 R N 0.649 121.018 120.500 -0.219 0.000 2.066 297 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 297 R C 2.001 178.240 176.300 -0.101 0.000 1.131 297 R CA 1.843 57.824 56.100 -0.198 0.000 0.955 297 R CB 0.073 30.218 30.300 -0.259 0.000 0.851 297 R HN 0.138 nan 8.270 nan 0.000 0.432 298 K N 0.416 120.771 120.400 -0.075 0.000 2.147 298 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 298 K C 1.942 178.520 176.600 -0.037 0.000 1.049 298 K CA 0.868 57.128 56.287 -0.045 0.000 0.936 298 K CB -0.186 32.296 32.500 -0.029 0.000 0.722 298 K HN 0.196 nan 8.250 nan 0.000 0.446 299 L N 1.962 123.161 121.223 -0.040 0.000 2.027 299 L HA -0.166 4.173 4.340 -0.002 0.000 0.206 299 L C 1.736 178.592 176.870 -0.023 0.000 1.074 299 L CA 1.921 56.745 54.840 -0.027 0.000 0.745 299 L CB -0.449 41.596 42.059 -0.024 0.000 0.898 299 L HN 0.119 nan 8.230 nan 0.000 0.433 300 K N -0.316 120.066 120.400 -0.030 0.000 2.097 300 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 300 K C 1.973 178.561 176.600 -0.020 0.000 1.049 300 K CA 1.255 57.531 56.287 -0.020 0.000 0.933 300 K CB -0.453 32.035 32.500 -0.020 0.000 0.717 300 K HN 0.534 nan 8.250 nan 0.000 0.442 301 G N 1.119 109.901 108.800 -0.030 0.000 2.432 301 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 301 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 301 G C 1.595 176.480 174.900 -0.024 0.000 1.135 301 G CA 0.901 45.983 45.100 -0.030 0.000 0.767 301 G HN 0.351 nan 8.290 nan 0.000 0.550 302 A N 0.838 123.646 122.820 -0.020 0.000 1.929 302 A HA 0.108 4.427 4.320 -0.002 0.000 0.216 302 A C 2.300 179.878 177.584 -0.011 0.000 1.176 302 A CA 1.084 53.112 52.037 -0.015 0.000 0.628 302 A CB -0.194 18.798 19.000 -0.012 0.000 0.816 302 A HN 0.275 nan 8.150 nan 0.000 0.444 303 I N -0.297 120.267 120.570 -0.009 0.000 2.252 303 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 303 I C 2.468 178.582 176.117 -0.005 0.000 1.102 303 I CA 1.035 62.333 61.300 -0.005 0.000 1.385 303 I CB -1.316 36.683 38.000 -0.001 0.000 1.064 303 I HN 0.342 nan 8.210 nan 0.000 0.414 304 L N 0.491 121.709 121.223 -0.010 0.000 2.017 304 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 304 L C 2.607 179.468 176.870 -0.015 0.000 1.073 304 L CA 1.657 56.489 54.840 -0.012 0.000 0.745 304 L CB -0.381 41.667 42.059 -0.019 0.000 0.894 304 L HN 0.223 nan 8.230 nan 0.000 0.432 305 T N -1.058 113.485 114.554 -0.018 0.000 2.699 305 T HA -0.212 4.137 4.350 -0.002 0.000 0.268 305 T C 1.706 176.400 174.700 -0.009 0.000 1.036 305 T CA 1.983 64.072 62.100 -0.017 0.000 1.147 305 T CB -0.353 68.505 68.868 -0.016 0.000 0.862 305 T HN 0.433 nan 8.240 nan 0.000 0.446 306 T N 2.061 116.611 114.554 -0.005 0.000 2.777 306 T HA 0.027 4.375 4.350 -0.002 0.000 0.266 306 T C 2.055 176.756 174.700 0.001 0.000 1.040 306 T CA 1.059 63.158 62.100 -0.001 0.000 1.141 306 T CB -0.316 68.552 68.868 0.000 0.000 0.868 306 T HN 0.352 nan 8.240 nan 0.000 0.444 307 M N 0.292 119.892 119.600 0.000 0.000 2.117 307 M HA 0.011 4.490 4.480 -0.002 0.000 0.262 307 M C 2.218 178.520 176.300 0.004 0.000 1.065 307 M CA 1.541 56.843 55.300 0.003 0.000 1.114 307 M CB -0.583 32.019 32.600 0.003 0.000 1.361 307 M HN 0.215 nan 8.290 nan 0.000 0.408 308 I N 0.229 120.799 120.570 -0.000 0.000 2.179 308 I HA -0.255 3.913 4.170 -0.002 0.000 0.242 308 I C 2.731 178.853 176.117 0.008 0.000 1.088 308 I CA 1.282 62.583 61.300 0.002 0.000 1.357 308 I CB -0.612 37.382 38.000 -0.010 0.000 1.051 308 I HN 0.256 nan 8.210 nan 0.000 0.409 309 A N 0.266 123.090 122.820 0.006 0.000 1.933 309 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 309 A C 2.365 179.955 177.584 0.011 0.000 1.175 309 A CA 2.352 54.394 52.037 0.010 0.000 0.628 309 A CB -1.002 18.002 19.000 0.008 0.000 0.814 309 A HN 0.387 nan 8.150 nan 0.000 0.444 310 T N -0.796 113.763 114.554 0.009 0.000 2.777 310 T HA -0.137 4.211 4.350 -0.002 0.000 0.266 310 T C 2.075 176.781 174.700 0.011 0.000 1.040 310 T CA 1.488 63.594 62.100 0.009 0.000 1.141 310 T CB -0.219 68.654 68.868 0.008 0.000 0.868 310 T HN 0.618 nan 8.240 nan 0.000 0.444 311 R N 1.192 121.699 120.500 0.012 0.000 2.073 311 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 311 R C 2.189 178.498 176.300 0.015 0.000 1.134 311 R CA 1.519 57.627 56.100 0.013 0.000 0.952 311 R CB -0.249 30.061 30.300 0.016 0.000 0.850 311 R HN 0.290 nan 8.270 nan 0.000 0.433 312 N N 1.093 119.803 118.700 0.018 0.000 2.069 312 N HA -0.211 4.528 4.740 -0.002 0.000 0.191 312 N C 1.788 177.308 175.510 0.016 0.000 1.031 312 N CA 1.290 54.352 53.050 0.020 0.000 0.852 312 N CB -0.395 38.106 38.487 0.024 0.000 1.018 312 N HN 0.198 nan 8.380 nan 0.000 0.423 313 L N 1.542 122.774 121.223 0.015 0.000 2.017 313 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 313 L C 2.460 179.337 176.870 0.011 0.000 1.073 313 L CA 1.752 56.600 54.840 0.013 0.000 0.745 313 L CB -1.025 41.042 42.059 0.012 0.000 0.894 313 L HN 0.245 nan 8.230 nan 0.000 0.432 314 S N -0.961 114.745 115.700 0.010 0.000 2.383 314 S HA -0.167 4.301 4.470 -0.002 0.000 0.227 314 S C 1.848 176.453 174.600 0.007 0.000 1.026 314 S CA 1.202 59.407 58.200 0.008 0.000 0.981 314 S CB -0.913 62.292 63.200 0.008 0.000 0.818 314 S HN 0.524 nan 8.310 nan 0.000 0.472 315 N N 1.945 120.650 118.700 0.008 0.000 2.205 315 N HA 0.076 4.814 4.740 -0.002 0.000 0.186 315 N C 1.593 177.106 175.510 0.005 0.000 1.015 315 N CA 1.179 54.233 53.050 0.005 0.000 0.862 315 N CB -0.601 37.889 38.487 0.006 0.000 0.986 315 N HN 0.458 nan 8.380 nan 0.000 0.429 316 L N -0.554 120.674 121.223 0.008 0.000 2.068 316 L HA 0.036 4.375 4.340 -0.002 0.000 0.204 316 L C 2.423 179.298 176.870 0.008 0.000 1.076 316 L CA 1.091 55.936 54.840 0.009 0.000 0.753 316 L CB -0.918 41.149 42.059 0.012 0.000 0.910 316 L HN 0.190 nan 8.230 nan 0.000 0.439 317 G N 0.232 109.036 108.800 0.008 0.000 2.469 317 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.219 317 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.219 317 G C 1.134 176.037 174.900 0.005 0.000 1.150 317 G CA 0.439 45.543 45.100 0.007 0.000 0.763 317 G HN 0.254 nan 8.290 nan 0.000 0.561 318 R N 0.000 120.503 120.500 0.004 0.000 2.786 318 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 318 R CA 0.000 56.102 56.100 0.003 0.000 0.921 318 R CB 0.000 30.301 30.300 0.002 0.000 0.687 318 R HN 0.000 nan 8.270 nan 0.000 0.535