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 1htt_1_B DATA FIRST_RESID 4 DATA SEQUENCE NIQAIRGMND YLPGETAIWQ RIEGTLKNVL GSYGYSEIRL PIVEQTPLFK DATA SEQUENCE RAIGEVTDVV EKEMYTFEDR NGDSLTLRPE GTAGCVRAGI EHGLLYNQEQ DATA SEQUENCE RLWYIGPMFR HERPQKGRYR QFHQLGCEVF GLQGPDIDAE LIMLTARWWR DATA SEQUENCE ALGISEHVTL ELNSIGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXDEES REHFAGLCKL LESAGIAYTV DATA SEQUENCE NQRLVRGLDY YNRTVFEWVT NXXXXQGTVC AGGRYDGLVE QLGGRATPAV DATA SEQUENCE GFAMGLERLV LLVQAVNPEF KADPVVDIYL VASGADTQSA AMALAERLRD DATA SEQUENCE ELPGVKLMTN HGGGNFKKQF ARADKWGARV AVVLGESEVA NGTAVVKDLR DATA SEQUENCE SGEQTAVAQD SVAAHLRTLL G 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.507 175.510 -0.005 0.000 1.280 4 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 4 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 5 I N 2.070 122.636 120.570 -0.007 0.000 2.499 5 I HA 0.319 4.485 4.170 -0.008 0.000 0.296 5 I C 0.797 176.908 176.117 -0.010 0.000 0.992 5 I CA -0.112 61.183 61.300 -0.008 0.000 1.297 5 I CB 1.438 39.432 38.000 -0.011 0.000 1.410 5 I HN 0.448 nan 8.210 nan 0.000 0.507 6 Q N 2.417 122.212 119.800 -0.008 0.000 2.712 6 Q HA 0.806 5.141 4.340 -0.008 0.000 0.267 6 Q C -0.698 175.294 176.000 -0.013 0.000 1.062 6 Q CA -1.319 54.477 55.803 -0.011 0.000 0.888 6 Q CB 1.868 30.602 28.738 -0.006 0.000 1.374 6 Q HN 0.769 nan 8.270 nan 0.000 0.498 7 A N 0.985 123.794 122.820 -0.018 0.000 2.354 7 A HA 0.334 4.650 4.320 -0.008 0.000 0.269 7 A C -0.051 177.529 177.584 -0.006 0.000 1.109 7 A CA -0.537 51.487 52.037 -0.023 0.000 0.800 7 A CB 0.112 19.086 19.000 -0.043 0.000 1.045 7 A HN 0.501 nan 8.150 nan 0.000 0.489 8 I N 1.892 122.462 120.570 0.000 0.000 2.821 8 I HA -0.028 4.138 4.170 -0.008 0.000 0.294 8 I C 1.120 177.258 176.117 0.036 0.000 1.210 8 I CA 0.379 61.694 61.300 0.026 0.000 1.430 8 I CB -0.683 37.336 38.000 0.032 0.000 1.356 8 I HN 0.677 nan 8.210 nan 0.000 0.563 9 R N 4.757 125.287 120.500 0.050 0.000 2.585 9 R HA 0.248 4.583 4.340 -0.008 0.000 0.275 9 R C 1.136 177.484 176.300 0.080 0.000 1.018 9 R CA 1.006 57.138 56.100 0.055 0.000 1.072 9 R CB -0.236 30.095 30.300 0.052 0.000 0.953 9 R HN 0.931 nan 8.270 nan 0.000 0.419 10 G N 3.034 111.893 108.800 0.099 0.000 2.162 10 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.260 10 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.260 10 G C -0.072 174.910 174.900 0.138 0.000 0.976 10 G CA 0.497 45.704 45.100 0.178 0.000 0.655 10 G HN 0.478 nan 8.290 nan 0.000 0.533 11 M N 1.386 121.008 119.600 0.037 0.000 2.125 11 M HA 0.328 4.803 4.480 -0.008 0.000 0.321 11 M C -0.578 175.639 176.300 -0.138 0.000 0.983 11 M CA -0.601 54.678 55.300 -0.035 0.000 0.934 11 M CB 1.239 33.829 32.600 -0.016 0.000 1.542 11 M HN 0.094 nan 8.290 nan 0.000 0.424 12 N N 2.361 120.895 118.700 -0.276 0.000 2.487 12 N HA 0.398 5.134 4.740 -0.008 0.000 0.292 12 N C -1.258 173.858 175.510 -0.657 0.000 1.108 12 N CA -0.484 52.275 53.050 -0.484 0.000 0.956 12 N CB 1.378 39.430 38.487 -0.725 0.000 1.176 12 N HN 0.534 nan 8.380 nan 0.000 0.484 13 D N 0.228 120.284 120.400 -0.574 0.000 2.193 13 D HA 0.282 4.917 4.640 -0.008 0.000 0.249 13 D C -0.821 175.040 176.300 -0.730 0.000 1.034 13 D CA 0.012 53.707 54.000 -0.508 0.000 0.902 13 D CB 0.681 41.336 40.800 -0.241 0.000 1.182 13 D HN 0.354 nan 8.370 nan 0.000 0.436 14 Y N 1.284 121.488 120.300 -0.161 0.000 2.388 14 Y HA 0.258 4.803 4.550 -0.008 0.000 0.328 14 Y C -0.449 175.388 175.900 -0.106 0.000 0.963 14 Y CA -1.115 56.877 58.100 -0.180 0.000 1.240 14 Y CB 0.518 38.734 38.460 -0.407 0.000 1.118 14 Y HN 0.119 nan 8.280 nan 0.000 0.484 15 L N 5.436 126.695 121.223 0.059 0.000 2.472 15 L HA 0.220 4.555 4.340 -0.008 0.000 0.260 15 L C -1.046 175.871 176.870 0.077 0.000 1.209 15 L CA -2.250 52.619 54.840 0.048 0.000 0.817 15 L CB 0.280 42.363 42.059 0.040 0.000 1.106 15 L HN 0.357 nan 8.230 nan 0.000 0.479 16 P HA -0.186 nan 4.420 nan 0.000 0.217 16 P C 1.478 178.842 177.300 0.107 0.000 1.162 16 P CA 1.859 65.015 63.100 0.093 0.000 0.901 16 P CB 0.180 31.944 31.700 0.107 0.000 0.793 17 G N -0.761 108.100 108.800 0.102 0.000 2.469 17 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.219 17 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.219 17 G C 1.617 176.597 174.900 0.133 0.000 1.150 17 G CA 0.979 46.143 45.100 0.106 0.000 0.763 17 G HN 0.271 nan 8.290 nan 0.000 0.561 18 E N 0.032 120.327 120.200 0.159 0.000 2.385 18 E HA 0.008 4.354 4.350 -0.008 0.000 0.194 18 E C 2.768 179.557 176.600 0.315 0.000 1.013 18 E CA 1.081 57.620 56.400 0.232 0.000 0.866 18 E CB -0.123 29.736 29.700 0.264 0.000 0.832 18 E HN 0.496 nan 8.360 nan 0.000 0.500 19 T N -2.277 112.398 114.554 0.202 0.000 2.951 19 T HA 0.040 4.386 4.350 -0.008 0.000 0.268 19 T C 2.012 176.832 174.700 0.200 0.000 1.073 19 T CA 0.777 62.976 62.100 0.165 0.000 1.134 19 T CB -0.234 68.666 68.868 0.054 0.000 0.884 19 T HN 0.116 nan 8.240 nan 0.000 0.479 20 A N 1.889 124.807 122.820 0.164 0.000 1.892 20 A HA -0.011 4.305 4.320 -0.008 0.000 0.218 20 A C 2.347 180.027 177.584 0.161 0.000 1.188 20 A CA 1.706 53.828 52.037 0.141 0.000 0.631 20 A CB -0.932 18.140 19.000 0.121 0.000 0.822 20 A HN 0.591 nan 8.150 nan 0.000 0.447 21 I N -2.925 117.757 120.570 0.187 0.000 2.252 21 I HA -0.256 3.910 4.170 -0.008 0.000 0.245 21 I C 2.401 178.587 176.117 0.115 0.000 1.102 21 I CA 1.123 62.530 61.300 0.179 0.000 1.385 21 I CB -0.327 37.753 38.000 0.133 0.000 1.064 21 I HN 0.523 nan 8.210 nan 0.000 0.414 22 W N 1.385 122.670 121.300 -0.025 0.000 2.338 22 W HA -0.237 4.419 4.660 -0.007 0.000 0.304 22 W C 2.727 179.212 176.519 -0.056 0.000 1.212 22 W CA 1.388 58.678 57.345 -0.091 0.000 1.264 22 W CB -0.495 28.863 29.460 -0.169 0.000 1.142 22 W HN 0.161 nan 8.180 nan 0.000 0.512 23 Q N -0.681 119.242 119.800 0.205 0.000 2.167 23 Q HA -0.193 4.143 4.340 -0.008 0.000 0.202 23 Q C 2.121 178.177 176.000 0.093 0.000 0.970 23 Q CA 1.336 57.214 55.803 0.125 0.000 0.855 23 Q CB -0.314 28.486 28.738 0.103 0.000 0.911 23 Q HN 0.064 nan 8.270 nan 0.000 0.438 24 R N 1.078 121.649 120.500 0.118 0.000 2.062 24 R HA -0.037 4.298 4.340 -0.008 0.000 0.231 24 R C 1.892 178.269 176.300 0.127 0.000 1.136 24 R CA 1.366 57.546 56.100 0.133 0.000 0.948 24 R CB -0.373 30.050 30.300 0.205 0.000 0.845 24 R HN 0.239 nan 8.270 nan 0.000 0.430 25 I N 0.297 120.916 120.570 0.081 0.000 2.226 25 I HA -0.260 3.906 4.170 -0.008 0.000 0.245 25 I C 1.956 178.003 176.117 -0.116 0.000 1.100 25 I CA 1.630 62.886 61.300 -0.073 0.000 1.374 25 I CB -0.385 37.441 38.000 -0.291 0.000 1.057 25 I HN 0.309 nan 8.210 nan 0.000 0.413 26 E N 0.913 121.067 120.200 -0.075 0.000 2.072 26 E HA -0.148 4.198 4.350 -0.008 0.000 0.191 26 E C 2.332 178.884 176.600 -0.080 0.000 0.985 26 E CA 1.166 57.516 56.400 -0.084 0.000 0.801 26 E CB -0.331 29.375 29.700 0.010 0.000 0.750 26 E HN 0.574 nan 8.360 nan 0.000 0.452 27 G N 0.507 109.294 108.800 -0.021 0.000 2.440 27 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.218 27 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.218 27 G C 1.621 176.504 174.900 -0.028 0.000 1.154 27 G CA 1.471 46.565 45.100 -0.010 0.000 0.767 27 G HN 0.210 nan 8.290 nan 0.000 0.552 28 T N 1.418 115.957 114.554 -0.024 0.000 2.746 28 T HA -0.048 4.298 4.350 -0.008 0.000 0.267 28 T C 2.422 177.088 174.700 -0.056 0.000 1.039 28 T CA 1.066 63.159 62.100 -0.013 0.000 1.142 28 T CB -0.209 68.671 68.868 0.019 0.000 0.866 28 T HN 0.180 nan 8.240 nan 0.000 0.444 29 L N 0.280 121.383 121.223 -0.201 0.000 2.093 29 L HA -0.035 4.300 4.340 -0.008 0.000 0.208 29 L C 2.611 179.374 176.870 -0.177 0.000 1.085 29 L CA 1.296 55.907 54.840 -0.382 0.000 0.755 29 L CB -0.457 41.171 42.059 -0.719 0.000 0.904 29 L HN 0.201 nan 8.230 nan 0.000 0.435 30 K N -0.283 119.964 120.400 -0.256 0.000 2.155 30 K HA -0.128 4.187 4.320 -0.008 0.000 0.203 30 K C 1.942 178.445 176.600 -0.161 0.000 1.052 30 K CA 0.855 56.926 56.287 -0.360 0.000 0.948 30 K CB -0.179 32.153 32.500 -0.279 0.000 0.728 30 K HN 0.293 nan 8.250 nan 0.000 0.448 31 N N 0.873 119.542 118.700 -0.052 0.000 2.080 31 N HA -0.134 4.601 4.740 -0.008 0.000 0.189 31 N C 1.730 177.262 175.510 0.036 0.000 1.036 31 N CA 1.183 54.236 53.050 0.006 0.000 0.846 31 N CB 0.125 38.623 38.487 0.019 0.000 1.015 31 N HN -0.080 nan 8.380 nan 0.000 0.423 32 V N 1.761 121.727 119.914 0.086 0.000 2.568 32 V HA -0.189 3.926 4.120 -0.008 0.000 0.253 32 V C 2.347 178.477 176.094 0.060 0.000 1.072 32 V CA 1.094 63.459 62.300 0.108 0.000 1.084 32 V CB -0.352 31.595 31.823 0.206 0.000 0.676 32 V HN 0.281 nan 8.190 nan 0.000 0.469 33 L N 0.093 121.315 121.223 -0.001 0.000 2.131 33 L HA 0.042 4.377 4.340 -0.008 0.000 0.206 33 L C 2.632 179.512 176.870 0.017 0.000 1.087 33 L CA 1.454 56.209 54.840 -0.142 0.000 0.767 33 L CB -0.975 40.859 42.059 -0.375 0.000 0.917 33 L HN 0.415 nan 8.230 nan 0.000 0.441 34 G N -0.150 108.677 108.800 0.045 0.000 2.446 34 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.217 34 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.217 34 G C 1.760 176.734 174.900 0.123 0.000 1.168 34 G CA 1.075 46.249 45.100 0.123 0.000 0.771 34 G HN 0.494 nan 8.290 nan 0.000 0.551 35 S N -0.728 115.022 115.700 0.083 0.000 2.469 35 S HA -0.045 4.421 4.470 -0.008 0.000 0.238 35 S C 1.899 176.500 174.600 0.001 0.000 0.998 35 S CA 0.841 59.056 58.200 0.026 0.000 0.957 35 S CB -0.470 62.712 63.200 -0.029 0.000 0.764 35 S HN 0.432 nan 8.310 nan 0.000 0.514 36 Y N 1.727 121.994 120.300 -0.056 0.000 2.466 36 Y HA 0.380 4.926 4.550 -0.007 0.000 0.272 36 Y C 1.848 177.857 175.900 0.182 0.000 1.169 36 Y CA -0.090 57.989 58.100 -0.035 0.000 1.285 36 Y CB -0.011 38.276 38.460 -0.288 0.000 1.078 36 Y HN 0.426 nan 8.280 nan 0.000 0.523 37 G N -0.610 108.397 108.800 0.345 0.000 2.147 37 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.244 37 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.244 37 G C -0.508 174.677 174.900 0.475 0.000 1.005 37 G CA -0.388 44.916 45.100 0.339 0.000 0.713 37 G HN 0.195 nan 8.290 nan 0.000 0.515 38 Y N 1.513 121.957 120.300 0.240 0.000 2.336 38 Y HA 0.574 5.119 4.550 -0.008 0.000 0.335 38 Y C 1.096 177.245 175.900 0.415 0.000 1.046 38 Y CA -0.975 57.311 58.100 0.311 0.000 1.198 38 Y CB 1.403 40.079 38.460 0.361 0.000 1.182 38 Y HN 0.156 nan 8.280 nan 0.000 0.502 39 S N 2.373 118.281 115.700 0.346 0.000 2.610 39 S HA 0.182 4.647 4.470 -0.008 0.000 0.273 39 S C -0.143 174.379 174.600 -0.129 0.000 1.274 39 S CA -1.004 57.310 58.200 0.190 0.000 1.023 39 S CB 0.917 64.166 63.200 0.082 0.000 0.962 39 S HN 0.620 nan 8.310 nan 0.000 0.523 40 E N 1.323 121.332 120.200 -0.319 0.000 2.283 40 E HA 0.441 4.787 4.350 -0.008 0.000 0.278 40 E C -1.132 175.219 176.600 -0.414 0.000 1.027 40 E CA -0.305 55.576 56.400 -0.866 0.000 0.843 40 E CB 0.659 29.878 29.700 -0.800 0.000 1.062 40 E HN 0.525 nan 8.360 nan 0.000 0.401 41 I N 3.879 124.238 120.570 -0.351 0.000 2.498 41 I HA 0.369 4.534 4.170 -0.008 0.000 0.290 41 I C -0.948 175.101 176.117 -0.114 0.000 1.032 41 I CA -0.840 60.369 61.300 -0.152 0.000 1.073 41 I CB 1.121 39.091 38.000 -0.049 0.000 1.251 41 I HN 0.518 nan 8.210 nan 0.000 0.426 42 R N 7.268 127.714 120.500 -0.088 0.000 2.338 42 R HA 0.678 5.013 4.340 -0.008 0.000 0.317 42 R C -1.404 174.872 176.300 -0.040 0.000 0.968 42 R CA -0.491 55.581 56.100 -0.047 0.000 0.849 42 R CB 1.551 31.828 30.300 -0.038 0.000 1.128 42 R HN 0.529 nan 8.270 nan 0.000 0.448 43 L N 3.677 124.881 121.223 -0.032 0.000 2.333 43 L HA 0.593 4.929 4.340 -0.008 0.000 0.269 43 L C -2.024 174.845 176.870 -0.002 0.000 1.010 43 L CA -2.434 52.383 54.840 -0.037 0.000 0.818 43 L CB 1.618 43.621 42.059 -0.094 0.000 1.306 43 L HN 0.371 nan 8.230 nan 0.000 0.430 44 P HA 0.125 nan 4.420 nan 0.000 0.267 44 P C 0.708 178.048 177.300 0.068 0.000 1.200 44 P CA -0.390 62.734 63.100 0.040 0.000 0.772 44 P CB 0.732 32.455 31.700 0.039 0.000 0.855 45 I N 0.643 121.260 120.570 0.079 0.000 2.546 45 I HA -0.047 4.118 4.170 -0.008 0.000 0.255 45 I C 0.663 176.840 176.117 0.099 0.000 1.163 45 I CA 1.235 62.602 61.300 0.111 0.000 1.457 45 I CB -0.183 37.882 38.000 0.107 0.000 1.092 45 I HN 0.074 nan 8.210 nan 0.000 0.434 46 V N 2.170 122.137 119.914 0.089 0.000 2.495 46 V HA 0.379 4.494 4.120 -0.008 0.000 0.298 46 V C 0.004 176.168 176.094 0.118 0.000 1.031 46 V CA -0.648 61.712 62.300 0.100 0.000 0.871 46 V CB 2.491 34.371 31.823 0.096 0.000 0.988 46 V HN 0.115 nan 8.190 nan 0.000 0.432 47 E N 1.924 122.244 120.200 0.200 0.000 2.404 47 E HA 0.457 4.803 4.350 -0.008 0.000 0.264 47 E C -1.007 175.673 176.600 0.134 0.000 0.946 47 E CA -0.939 55.564 56.400 0.172 0.000 0.806 47 E CB 1.681 31.510 29.700 0.215 0.000 1.334 47 E HN 0.587 nan 8.360 nan 0.000 0.429 48 Q N 0.587 120.407 119.800 0.033 0.000 2.314 48 Q HA 0.151 4.486 4.340 -0.008 0.000 0.258 48 Q C 0.823 176.871 176.000 0.080 0.000 0.954 48 Q CA 0.157 55.962 55.803 0.003 0.000 0.890 48 Q CB 0.589 29.299 28.738 -0.048 0.000 1.210 48 Q HN 0.510 nan 8.270 nan 0.000 0.410 49 T N 2.986 117.586 114.554 0.077 0.000 2.737 49 T HA -0.112 4.233 4.350 -0.008 0.000 0.269 49 T C -0.937 173.827 174.700 0.106 0.000 1.040 49 T CA 1.377 63.561 62.100 0.140 0.000 1.142 49 T CB -0.888 68.003 68.868 0.037 0.000 0.861 49 T HN 0.588 nan 8.240 nan 0.000 0.456 50 P HA -0.003 nan 4.420 nan 0.000 0.220 50 P C 1.728 178.995 177.300 -0.056 0.000 1.148 50 P CA 0.635 63.728 63.100 -0.011 0.000 0.803 50 P CB -0.139 31.541 31.700 -0.034 0.000 0.782 51 L N -0.625 120.510 121.223 -0.146 0.000 2.012 51 L HA -0.135 4.201 4.340 -0.008 0.000 0.210 51 L C 2.385 179.047 176.870 -0.347 0.000 1.073 51 L CA 2.049 56.691 54.840 -0.330 0.000 0.748 51 L CB -1.368 40.336 42.059 -0.591 0.000 0.891 51 L HN -0.217 nan 8.230 nan 0.000 0.431 52 F N -0.304 119.634 119.950 -0.019 0.000 2.259 52 F HA -0.075 4.448 4.527 -0.006 0.000 0.298 52 F C 2.316 178.123 175.800 0.011 0.000 1.088 52 F CA 1.087 59.089 58.000 0.002 0.000 1.358 52 F CB -0.565 38.446 39.000 0.020 0.000 1.040 52 F HN 0.013 nan 8.300 nan 0.000 0.505 53 K N -0.032 120.457 120.400 0.148 0.000 2.057 53 K HA -0.134 4.182 4.320 -0.008 0.000 0.206 53 K C 2.260 178.887 176.600 0.046 0.000 1.050 53 K CA 1.098 57.438 56.287 0.088 0.000 0.935 53 K CB -0.212 32.322 32.500 0.057 0.000 0.715 53 K HN 0.143 nan 8.250 nan 0.000 0.439 54 R N 0.494 120.996 120.500 0.004 0.000 2.073 54 R HA -0.041 4.295 4.340 -0.008 0.000 0.229 54 R C 2.164 178.455 176.300 -0.016 0.000 1.120 54 R CA 1.200 57.290 56.100 -0.016 0.000 0.967 54 R CB -0.011 30.260 30.300 -0.049 0.000 0.862 54 R HN 0.178 nan 8.270 nan 0.000 0.436 55 A N 0.689 123.482 122.820 -0.045 0.000 1.850 55 A HA 0.012 4.327 4.320 -0.008 0.000 0.212 55 A C 2.060 179.699 177.584 0.092 0.000 1.208 55 A CA 0.663 52.665 52.037 -0.058 0.000 0.609 55 A CB -0.355 18.524 19.000 -0.201 0.000 0.860 55 A HN 0.231 nan 8.150 nan 0.000 0.448 56 I N -0.705 119.957 120.570 0.154 0.000 2.252 56 I HA 0.123 4.289 4.170 -0.008 0.000 0.245 56 I C 1.238 177.440 176.117 0.141 0.000 1.102 56 I CA 1.143 62.584 61.300 0.234 0.000 1.385 56 I CB -0.430 37.701 38.000 0.219 0.000 1.064 56 I HN 0.516 nan 8.210 nan 0.000 0.414 57 G N 0.761 109.623 108.800 0.103 0.000 2.841 57 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.684 57 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.684 57 G C 0.003 174.939 174.900 0.060 0.000 1.273 57 G CA -0.304 44.838 45.100 0.069 0.000 0.811 57 G HN 0.102 nan 8.290 nan 0.000 0.631 58 E N 0.293 120.520 120.200 0.046 0.000 2.077 58 E HA -0.041 4.305 4.350 -0.008 0.000 0.193 58 E C 1.854 178.475 176.600 0.034 0.000 0.989 58 E CA 1.744 58.167 56.400 0.038 0.000 0.800 58 E CB 0.129 29.846 29.700 0.028 0.000 0.746 58 E HN 1.201 nan 8.360 nan 0.000 0.452 59 V N 1.992 121.924 119.914 0.030 0.000 2.125 59 V HA 0.319 4.434 4.120 -0.008 0.000 0.263 59 V C -0.715 175.395 176.094 0.027 0.000 1.365 59 V CA 0.627 62.943 62.300 0.025 0.000 1.276 59 V CB -0.449 31.386 31.823 0.020 0.000 1.350 59 V HN 0.392 nan 8.190 nan 0.000 0.487 60 T N -0.454 114.120 114.554 0.033 0.000 2.900 60 T HA 0.427 4.772 4.350 -0.008 0.000 0.303 60 T C 0.396 175.118 174.700 0.037 0.000 1.142 60 T CA -0.446 61.675 62.100 0.035 0.000 1.007 60 T CB 1.768 70.662 68.868 0.043 0.000 1.156 60 T HN 0.245 nan 8.240 nan 0.000 0.490 61 D N 0.618 121.039 120.400 0.036 0.000 2.149 61 D HA -0.084 4.551 4.640 -0.008 0.000 0.198 61 D C 2.152 178.483 176.300 0.050 0.000 0.990 61 D CA 1.162 55.185 54.000 0.039 0.000 0.839 61 D CB -0.146 40.676 40.800 0.036 0.000 0.948 61 D HN 0.423 nan 8.370 nan 0.000 0.460 62 V N 0.012 119.963 119.914 0.063 0.000 2.255 62 V HA -0.221 3.894 4.120 -0.008 0.000 0.247 62 V C 2.373 178.507 176.094 0.066 0.000 1.051 62 V CA 1.245 63.593 62.300 0.080 0.000 1.018 62 V CB -0.607 31.279 31.823 0.104 0.000 0.641 62 V HN 0.119 nan 8.190 nan 0.000 0.445 63 V N -0.595 119.359 119.914 0.068 0.000 2.346 63 V HA -0.172 3.943 4.120 -0.008 0.000 0.244 63 V C 2.455 178.571 176.094 0.037 0.000 1.037 63 V CA 1.693 64.030 62.300 0.061 0.000 1.029 63 V CB -0.567 31.301 31.823 0.076 0.000 0.663 63 V HN 0.548 nan 8.190 nan 0.000 0.454 64 E N 0.652 120.872 120.200 0.033 0.000 2.097 64 E HA -0.239 4.106 4.350 -0.008 0.000 0.196 64 E C 1.706 178.314 176.600 0.014 0.000 1.000 64 E CA 1.685 58.098 56.400 0.022 0.000 0.804 64 E CB 0.015 29.729 29.700 0.022 0.000 0.740 64 E HN 0.640 nan 8.360 nan 0.000 0.454 65 K N -1.319 119.093 120.400 0.020 0.000 2.582 65 K HA 0.159 4.475 4.320 -0.008 0.000 0.204 65 K C 0.550 177.163 176.600 0.022 0.000 1.221 65 K CA 0.072 56.368 56.287 0.014 0.000 1.048 65 K CB 0.594 33.109 32.500 0.026 0.000 1.011 65 K HN -0.074 nan 8.250 nan 0.000 0.597 66 E N 0.728 120.947 120.200 0.032 0.000 2.434 66 E HA 0.303 4.649 4.350 -0.008 0.000 0.207 66 E C 0.144 176.759 176.600 0.025 0.000 0.929 66 E CA -0.157 56.279 56.400 0.060 0.000 1.001 66 E CB 0.523 30.285 29.700 0.104 0.000 1.016 66 E HN 0.170 nan 8.360 nan 0.000 0.502 67 M N 0.907 120.502 119.600 -0.008 0.000 2.248 67 M HA 0.103 4.578 4.480 -0.008 0.000 0.337 67 M C -0.679 175.570 176.300 -0.085 0.000 1.121 67 M CA 0.326 55.619 55.300 -0.010 0.000 1.155 67 M CB 0.317 32.899 32.600 -0.030 0.000 1.514 67 M HN -0.018 nan 8.290 nan 0.000 0.452 68 Y N 1.269 121.574 120.300 0.009 0.000 2.594 68 Y HA 0.249 4.800 4.550 0.002 0.000 0.342 68 Y C 0.229 176.178 175.900 0.081 0.000 1.010 68 Y CA -0.235 57.881 58.100 0.028 0.000 1.270 68 Y CB 0.479 38.934 38.460 -0.009 0.000 1.125 68 Y HN 0.516 nan 8.280 nan 0.000 0.513 69 T N 4.997 119.646 114.554 0.157 0.000 2.918 69 T HA 0.730 5.075 4.350 -0.008 0.000 0.286 69 T C -0.931 173.924 174.700 0.258 0.000 1.026 69 T CA -0.548 61.631 62.100 0.131 0.000 1.031 69 T CB 1.041 69.918 68.868 0.016 0.000 1.046 69 T HN 0.365 nan 8.240 nan 0.000 0.479 70 F N -1.183 118.760 119.950 -0.012 0.000 2.693 70 F HA 0.669 5.166 4.527 -0.051 0.000 0.309 70 F C -1.226 174.567 175.800 -0.012 0.000 1.129 70 F CA -1.561 56.431 58.000 -0.014 0.000 0.948 70 F CB 0.820 39.810 39.000 -0.015 0.000 1.315 70 F HN 0.411 nan 8.300 nan 0.000 0.447 71 E N 1.090 121.328 120.200 0.062 0.000 2.227 71 E HA 0.359 4.705 4.350 -0.008 0.000 0.282 71 E C -1.343 175.264 176.600 0.012 0.000 1.015 71 E CA -0.756 55.631 56.400 -0.023 0.000 0.823 71 E CB 1.305 31.015 29.700 0.018 0.000 1.081 71 E HN 0.575 nan 8.360 nan 0.000 0.396 72 D N 1.135 121.495 120.400 -0.066 0.000 2.348 72 D HA 0.124 4.760 4.640 -0.008 0.000 0.249 72 D C 0.528 176.835 176.300 0.013 0.000 1.110 72 D CA -0.541 53.452 54.000 -0.011 0.000 0.967 72 D CB 0.962 41.722 40.800 -0.066 0.000 1.139 72 D HN 0.138 nan 8.370 nan 0.000 0.466 73 R N 0.525 121.042 120.500 0.029 0.000 2.397 73 R HA -0.028 4.308 4.340 -0.008 0.000 0.213 73 R C 0.420 176.722 176.300 0.004 0.000 1.102 73 R CA 0.700 56.812 56.100 0.019 0.000 1.040 73 R CB -0.657 29.655 30.300 0.021 0.000 0.844 73 R HN 0.339 nan 8.270 nan 0.000 0.478 74 N N -1.617 117.079 118.700 -0.008 0.000 2.365 74 N HA 0.156 4.892 4.740 -0.008 0.000 0.257 74 N C 0.371 175.868 175.510 -0.020 0.000 1.287 74 N CA 0.518 53.560 53.050 -0.013 0.000 0.882 74 N CB 0.945 39.423 38.487 -0.016 0.000 1.250 74 N HN 0.129 nan 8.380 nan 0.000 0.507 75 G N 0.193 108.980 108.800 -0.021 0.000 2.363 75 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.238 75 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.238 75 G C -0.317 174.557 174.900 -0.043 0.000 1.062 75 G CA 0.298 45.383 45.100 -0.026 0.000 0.629 75 G HN 0.536 nan 8.290 nan 0.000 0.514 76 D N 2.007 122.375 120.400 -0.054 0.000 2.531 76 D HA 0.426 5.061 4.640 -0.008 0.000 0.239 76 D C 0.919 177.148 176.300 -0.118 0.000 1.144 76 D CA 0.896 54.850 54.000 -0.076 0.000 0.869 76 D CB 0.791 41.544 40.800 -0.078 0.000 1.160 76 D HN 0.641 nan 8.370 nan 0.000 0.484 77 S N 2.090 117.719 115.700 -0.118 0.000 2.545 77 S HA 0.523 4.989 4.470 -0.008 0.000 0.275 77 S C -0.214 174.248 174.600 -0.230 0.000 1.299 77 S CA -1.000 57.097 58.200 -0.171 0.000 1.048 77 S CB 0.737 63.875 63.200 -0.102 0.000 0.938 77 S HN 0.374 nan 8.310 nan 0.000 0.496 78 L N 2.201 123.157 121.223 -0.444 0.000 2.362 78 L HA 0.629 4.964 4.340 -0.008 0.000 0.271 78 L C -0.316 176.289 176.870 -0.440 0.000 1.002 78 L CA -0.666 53.874 54.840 -0.500 0.000 0.818 78 L CB 2.384 43.938 42.059 -0.841 0.000 1.298 78 L HN 0.649 nan 8.230 nan 0.000 0.420 79 T N 2.680 117.156 114.554 -0.131 0.000 2.848 79 T HA 0.443 4.789 4.350 -0.008 0.000 0.285 79 T C -0.476 174.210 174.700 -0.022 0.000 0.995 79 T CA -0.598 61.478 62.100 -0.041 0.000 0.970 79 T CB 1.712 70.557 68.868 -0.039 0.000 0.976 79 T HN 0.099 nan 8.240 nan 0.000 0.441 80 L N 4.200 125.436 121.223 0.021 0.000 2.500 80 L HA 0.231 4.567 4.340 -0.008 0.000 0.272 80 L C 1.248 178.032 176.870 -0.143 0.000 1.149 80 L CA -0.068 54.714 54.840 -0.097 0.000 0.897 80 L CB -0.330 41.524 42.059 -0.341 0.000 1.178 80 L HN 0.624 nan 8.230 nan 0.000 0.473 81 R N 6.135 126.564 120.500 -0.118 0.000 2.523 81 R HA 0.015 4.350 4.340 -0.008 0.000 0.281 81 R C -2.020 174.206 176.300 -0.124 0.000 0.969 81 R CA -0.531 55.407 56.100 -0.270 0.000 1.093 81 R CB -0.001 30.351 30.300 0.086 0.000 0.917 81 R HN 0.451 nan 8.270 nan 0.000 0.408 82 P HA 0.052 nan 4.420 nan 0.000 0.252 82 P C -1.048 176.337 177.300 0.142 0.000 1.211 82 P CA 0.589 63.696 63.100 0.011 0.000 0.824 82 P CB 0.550 32.267 31.700 0.028 0.000 1.077 83 E N -2.164 118.133 120.200 0.162 0.000 2.437 83 E HA 0.576 4.922 4.350 -0.008 0.000 0.280 83 E C 0.246 176.981 176.600 0.226 0.000 1.044 83 E CA -0.899 55.650 56.400 0.249 0.000 0.826 83 E CB -0.122 29.753 29.700 0.291 0.000 1.358 83 E HN -0.186 nan 8.360 nan 0.000 0.459 84 G N -0.648 108.260 108.800 0.180 0.000 3.062 84 G HA2 0.047 4.002 3.960 -0.008 0.000 0.228 84 G HA3 0.047 4.002 3.960 -0.008 0.000 0.228 84 G C 0.670 175.456 174.900 -0.189 0.000 1.094 84 G CA 0.497 45.539 45.100 -0.097 0.000 0.782 84 G HN 0.455 nan 8.290 nan 0.000 0.541 85 T N 1.922 116.496 114.554 0.033 0.000 2.684 85 T HA -0.095 4.250 4.350 -0.008 0.000 0.267 85 T C 2.819 177.422 174.700 -0.161 0.000 1.036 85 T CA 1.580 63.656 62.100 -0.040 0.000 1.148 85 T CB -0.336 68.440 68.868 -0.153 0.000 0.863 85 T HN 0.316 nan 8.240 nan 0.000 0.436 86 A N 1.686 124.390 122.820 -0.193 0.000 1.883 86 A HA 0.043 4.359 4.320 -0.008 0.000 0.217 86 A C 2.696 180.126 177.584 -0.257 0.000 1.186 86 A CA 1.998 53.863 52.037 -0.287 0.000 0.624 86 A CB -1.525 17.252 19.000 -0.373 0.000 0.822 86 A HN 0.533 nan 8.150 nan 0.000 0.444 87 G N -1.382 107.302 108.800 -0.193 0.000 2.422 87 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.218 87 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.218 87 G C 1.697 176.519 174.900 -0.131 0.000 1.146 87 G CA 1.225 46.233 45.100 -0.153 0.000 0.769 87 G HN 0.558 nan 8.290 nan 0.000 0.547 88 C N -0.222 119.002 119.300 -0.127 0.000 2.442 88 C HA -0.010 4.446 4.460 -0.008 0.000 0.279 88 C C 3.087 178.062 174.990 -0.024 0.000 1.237 88 C CA 1.105 60.106 59.018 -0.029 0.000 1.722 88 C CB -0.967 26.840 27.740 0.111 0.000 2.056 88 C HN 0.281 nan 8.230 nan 0.000 0.469 89 V N 1.667 121.570 119.914 -0.019 0.000 2.282 89 V HA -0.264 3.852 4.120 -0.008 0.000 0.249 89 V C 2.796 178.794 176.094 -0.159 0.000 1.057 89 V CA 2.404 64.628 62.300 -0.126 0.000 1.032 89 V CB -0.929 30.859 31.823 -0.059 0.000 0.645 89 V HN 0.524 nan 8.190 nan 0.000 0.447 90 R N 0.169 120.584 120.500 -0.142 0.000 2.083 90 R HA -0.198 4.137 4.340 -0.008 0.000 0.237 90 R C 2.246 178.493 176.300 -0.088 0.000 1.137 90 R CA 1.996 58.016 56.100 -0.134 0.000 0.951 90 R CB -0.498 29.707 30.300 -0.159 0.000 0.851 90 R HN 0.513 nan 8.270 nan 0.000 0.434 91 A N -0.173 122.620 122.820 -0.045 0.000 1.968 91 A HA -0.005 4.311 4.320 -0.008 0.000 0.217 91 A C 2.292 179.928 177.584 0.086 0.000 1.169 91 A CA 1.457 53.539 52.037 0.076 0.000 0.638 91 A CB -0.754 18.282 19.000 0.060 0.000 0.812 91 A HN 0.555 nan 8.150 nan 0.000 0.446 92 G N 0.253 109.016 108.800 -0.061 0.000 2.404 92 G HA2 -0.159 3.797 3.960 -0.008 0.000 0.215 92 G HA3 -0.159 3.797 3.960 -0.008 0.000 0.215 92 G C 1.528 176.364 174.900 -0.105 0.000 1.174 92 G CA 1.097 46.118 45.100 -0.131 0.000 0.780 92 G HN 0.450 nan 8.290 nan 0.000 0.537 93 I N 0.426 120.918 120.570 -0.131 0.000 2.113 93 I HA -0.165 4.001 4.170 -0.008 0.000 0.238 93 I C 2.675 178.726 176.117 -0.111 0.000 1.070 93 I CA 1.646 62.878 61.300 -0.113 0.000 1.332 93 I CB -0.327 37.602 38.000 -0.119 0.000 1.044 93 I HN 0.285 nan 8.210 nan 0.000 0.402 94 E N 0.288 120.404 120.200 -0.140 0.000 2.097 94 E HA -0.277 4.068 4.350 -0.008 0.000 0.196 94 E C 2.040 178.410 176.600 -0.382 0.000 1.000 94 E CA 1.481 57.728 56.400 -0.255 0.000 0.804 94 E CB 0.021 29.540 29.700 -0.301 0.000 0.740 94 E HN 0.548 nan 8.360 nan 0.000 0.454 95 H N -1.810 117.224 119.070 -0.060 0.000 2.563 95 H HA 0.138 4.689 4.556 -0.008 0.000 0.264 95 H C 1.190 176.497 175.328 -0.034 0.000 0.957 95 H CA 0.925 56.946 56.048 -0.044 0.000 1.173 95 H CB 1.168 30.905 29.762 -0.043 0.000 1.420 95 H HN 0.420 nan 8.280 nan 0.000 0.551 96 G N 1.126 109.945 108.800 0.032 0.000 2.132 96 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.228 96 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.228 96 G C 1.023 175.948 174.900 0.042 0.000 1.000 96 G CA 0.389 45.507 45.100 0.031 0.000 0.693 96 G HN 0.374 nan 8.290 nan 0.000 0.515 97 L N -0.653 120.586 121.223 0.026 0.000 2.492 97 L HA 0.317 4.652 4.340 -0.008 0.000 0.223 97 L C 2.426 179.287 176.870 -0.015 0.000 1.132 97 L CA 0.500 55.345 54.840 0.008 0.000 0.850 97 L CB -0.149 41.906 42.059 -0.008 0.000 0.966 97 L HN 0.321 nan 8.230 nan 0.000 0.454 98 L N -2.046 119.157 121.223 -0.033 0.000 2.609 98 L HA 0.121 4.457 4.340 -0.008 0.000 0.230 98 L C 0.477 177.376 176.870 0.048 0.000 1.087 98 L CA -0.225 54.586 54.840 -0.048 0.000 0.874 98 L CB 0.044 41.986 42.059 -0.194 0.000 1.114 98 L HN 0.092 nan 8.230 nan 0.000 0.488 99 Y N 2.352 122.627 120.300 -0.040 0.000 2.402 99 Y HA 0.105 4.651 4.550 -0.008 0.000 0.333 99 Y C 0.899 176.797 175.900 -0.004 0.000 1.076 99 Y CA -0.557 57.530 58.100 -0.021 0.000 1.299 99 Y CB 0.158 38.604 38.460 -0.023 0.000 1.197 99 Y HN 0.149 nan 8.280 nan 0.000 0.517 100 N N 3.026 121.365 118.700 -0.601 0.000 2.721 100 N HA -0.261 4.475 4.740 -0.008 0.000 0.249 100 N C -1.403 173.972 175.510 -0.225 0.000 1.072 100 N CA 1.522 54.255 53.050 -0.529 0.000 0.710 100 N CB -0.691 37.303 38.487 -0.823 0.000 0.993 100 N HN 0.858 nan 8.380 nan 0.000 0.547 101 Q N -0.587 119.149 119.800 -0.108 0.000 2.456 101 Q HA 0.434 4.770 4.340 -0.008 0.000 0.284 101 Q C -1.113 174.896 176.000 0.014 0.000 1.061 101 Q CA -0.842 54.939 55.803 -0.037 0.000 0.799 101 Q CB 2.112 30.841 28.738 -0.014 0.000 1.445 101 Q HN 0.302 nan 8.270 nan 0.000 0.411 102 E N 1.348 121.563 120.200 0.025 0.000 2.199 102 E HA 0.289 4.634 4.350 -0.008 0.000 0.269 102 E C -1.281 175.353 176.600 0.056 0.000 0.899 102 E CA -0.517 55.911 56.400 0.046 0.000 0.772 102 E CB 1.168 30.881 29.700 0.021 0.000 1.155 102 E HN 0.312 nan 8.360 nan 0.000 0.408 103 Q N 2.899 122.755 119.800 0.094 0.000 2.331 103 Q HA 0.419 4.755 4.340 -0.008 0.000 0.272 103 Q C -1.153 174.834 176.000 -0.021 0.000 1.062 103 Q CA -0.661 55.195 55.803 0.088 0.000 0.806 103 Q CB 2.257 31.135 28.738 0.233 0.000 1.312 103 Q HN 0.488 nan 8.270 nan 0.000 0.431 104 R N 1.873 122.278 120.500 -0.158 0.000 2.412 104 R HA 0.614 4.949 4.340 -0.008 0.000 0.304 104 R C -0.819 175.275 176.300 -0.343 0.000 1.066 104 R CA 0.013 55.796 56.100 -0.528 0.000 0.923 104 R CB 0.924 30.690 30.300 -0.889 0.000 1.156 104 R HN 0.420 nan 8.270 nan 0.000 0.513 105 L N 2.848 124.002 121.223 -0.115 0.000 2.333 105 L HA 0.723 5.059 4.340 -0.008 0.000 0.263 105 L C -0.759 176.258 176.870 0.246 0.000 1.014 105 L CA -0.945 53.946 54.840 0.085 0.000 0.820 105 L CB 1.777 43.911 42.059 0.125 0.000 1.352 105 L HN 0.541 nan 8.230 nan 0.000 0.421 106 W N 1.405 122.808 121.300 0.172 0.000 3.062 106 W HA 0.704 5.360 4.660 -0.008 0.000 0.336 106 W C -2.202 174.389 176.519 0.120 0.000 1.224 106 W CA -1.116 56.273 57.345 0.074 0.000 1.159 106 W CB 1.110 30.646 29.460 0.127 0.000 1.454 106 W HN 0.527 nan 8.180 nan 0.000 0.569 107 Y N 0.790 121.217 120.300 0.211 0.000 2.544 107 Y HA 0.796 5.343 4.550 -0.006 0.000 0.342 107 Y C -1.915 174.146 175.900 0.268 0.000 1.062 107 Y CA -1.889 56.249 58.100 0.064 0.000 1.023 107 Y CB 1.375 39.855 38.460 0.032 0.000 1.308 107 Y HN 0.474 nan 8.280 nan 0.000 0.457 108 I N 1.741 122.546 120.570 0.391 0.000 2.619 108 I HA 0.999 5.165 4.170 -0.008 0.000 0.292 108 I C -0.365 175.925 176.117 0.288 0.000 1.100 108 I CA -0.197 61.315 61.300 0.353 0.000 1.043 108 I CB 1.995 40.222 38.000 0.379 0.000 1.239 108 I HN 1.192 nan 8.210 nan 0.000 0.420 109 G N 5.921 114.885 108.800 0.274 0.000 2.315 109 G HA2 0.381 4.337 3.960 -0.008 0.000 0.294 109 G HA3 0.381 4.337 3.960 -0.008 0.000 0.294 109 G C -3.411 171.585 174.900 0.160 0.000 1.300 109 G CA -0.690 44.539 45.100 0.216 0.000 0.843 109 G HN 0.452 nan 8.290 nan 0.000 0.527 110 P HA 0.567 nan 4.420 nan 0.000 0.284 110 P C -0.852 176.080 177.300 -0.613 0.000 1.253 110 P CA -0.305 62.496 63.100 -0.497 0.000 0.800 110 P CB 1.440 32.775 31.700 -0.608 0.000 0.961 111 M N 2.285 121.293 119.600 -0.987 0.000 2.724 111 M HA 0.532 5.007 4.480 -0.008 0.000 0.310 111 M C -0.466 174.986 176.300 -1.413 0.000 1.217 111 M CA -1.051 53.679 55.300 -0.950 0.000 0.894 111 M CB 0.560 32.625 32.600 -0.891 0.000 1.719 111 M HN 0.200 nan 8.290 nan 0.000 0.479 112 F N 0.670 120.319 119.950 -0.501 0.000 2.529 112 F HA 0.682 5.209 4.527 0.000 0.000 0.320 112 F C -0.100 175.741 175.800 0.069 0.000 1.118 112 F CA -0.651 57.184 58.000 -0.274 0.000 0.915 112 F CB 1.716 40.546 39.000 -0.283 0.000 1.161 112 F HN 0.368 nan 8.300 nan 0.000 0.445 113 R N 0.456 121.227 120.500 0.452 0.000 2.548 113 R HA 0.201 4.537 4.340 -0.008 0.000 0.280 113 R C -1.441 175.160 176.300 0.502 0.000 1.061 113 R CA -1.128 55.260 56.100 0.480 0.000 0.915 113 R CB 1.886 32.450 30.300 0.440 0.000 1.210 113 R HN 0.669 nan 8.270 nan 0.000 0.442 114 H N 2.139 121.346 119.070 0.228 0.000 3.045 114 H HA 0.133 4.703 4.556 0.024 0.000 0.254 114 H C -0.728 174.642 175.328 0.069 0.000 1.747 114 H CA 0.361 56.443 56.048 0.058 0.000 1.444 114 H CB 0.138 29.691 29.762 -0.348 0.000 1.778 114 H HN 0.390 nan 8.280 nan 0.000 0.544 115 E N 1.729 121.916 120.200 -0.021 0.000 2.235 115 E HA 0.270 4.615 4.350 -0.008 0.000 0.265 115 E C -0.301 176.230 176.600 -0.114 0.000 0.940 115 E CA -1.400 54.978 56.400 -0.037 0.000 0.819 115 E CB 1.384 31.096 29.700 0.020 0.000 1.206 115 E HN 0.285 nan 8.360 nan 0.000 0.409 116 R N 2.509 122.961 120.500 -0.080 0.000 2.421 116 R HA 0.121 4.457 4.340 -0.008 0.000 0.305 116 R C -2.417 173.850 176.300 -0.056 0.000 1.039 116 R CA -1.301 54.757 56.100 -0.069 0.000 1.003 116 R CB -0.080 30.198 30.300 -0.037 0.000 0.959 116 R HN 0.252 nan 8.270 nan 0.000 0.427 117 P HA 0.034 nan 4.420 nan 0.000 0.271 117 P C -0.967 176.299 177.300 -0.056 0.000 1.226 117 P CA 0.246 63.325 63.100 -0.036 0.000 0.765 117 P CB 0.759 32.489 31.700 0.051 0.000 0.835 118 Q N 1.908 121.632 119.800 -0.126 0.000 2.416 118 Q HA 0.308 4.643 4.340 -0.008 0.000 0.281 118 Q C 0.591 176.476 176.000 -0.191 0.000 1.067 118 Q CA -1.047 54.691 55.803 -0.109 0.000 0.809 118 Q CB 1.792 30.477 28.738 -0.089 0.000 1.418 118 Q HN 0.159 nan 8.270 nan 0.000 0.411 119 K N 1.560 121.896 120.400 -0.107 0.000 2.097 119 K HA -0.311 4.004 4.320 -0.008 0.000 0.223 119 K C 1.543 178.013 176.600 -0.217 0.000 1.049 119 K CA 3.010 59.246 56.287 -0.085 0.000 0.956 119 K CB -0.780 31.709 32.500 -0.018 0.000 0.746 119 K HN 0.847 nan 8.250 nan 0.000 0.461 120 G N 0.175 108.839 108.800 -0.227 0.000 2.453 120 G HA2 -0.077 3.879 3.960 -0.008 0.000 0.215 120 G HA3 -0.077 3.879 3.960 -0.008 0.000 0.215 120 G C 0.324 174.938 174.900 -0.477 0.000 1.147 120 G CA -0.035 44.922 45.100 -0.238 0.000 0.802 120 G HN 0.082 nan 8.290 nan 0.000 0.535 121 R N -0.161 120.022 120.500 -0.528 0.000 2.349 121 R HA 0.598 4.933 4.340 -0.008 0.000 0.299 121 R C -1.386 174.495 176.300 -0.697 0.000 1.027 121 R CA -0.886 54.917 56.100 -0.495 0.000 0.958 121 R CB 0.682 30.832 30.300 -0.250 0.000 1.047 121 R HN 0.251 nan 8.270 nan 0.000 0.468 122 Y N 0.364 120.707 120.300 0.073 0.000 2.634 122 Y HA 0.427 4.971 4.550 -0.010 0.000 0.340 122 Y C 1.517 177.565 175.900 0.248 0.000 1.058 122 Y CA -1.029 57.162 58.100 0.151 0.000 1.081 122 Y CB 1.252 39.827 38.460 0.193 0.000 1.295 122 Y HN 0.270 nan 8.280 nan 0.000 0.487 123 R N 0.050 120.780 120.500 0.383 0.000 2.100 123 R HA 0.005 4.340 4.340 -0.008 0.000 0.220 123 R C -0.080 176.344 176.300 0.207 0.000 1.091 123 R CA 0.518 56.812 56.100 0.324 0.000 0.986 123 R CB 0.265 30.727 30.300 0.269 0.000 0.888 123 R HN 0.653 nan 8.270 nan 0.000 0.444 124 Q N 0.662 120.512 119.800 0.082 0.000 2.341 124 Q HA 0.330 4.666 4.340 -0.008 0.000 0.268 124 Q C -1.470 174.440 176.000 -0.149 0.000 1.013 124 Q CA -0.578 55.042 55.803 -0.305 0.000 0.798 124 Q CB 1.004 29.555 28.738 -0.310 0.000 1.253 124 Q HN 0.002 nan 8.270 nan 0.000 0.457 125 F N 0.059 119.809 119.950 -0.334 0.000 2.640 125 F HA 0.675 5.197 4.527 -0.008 0.000 0.324 125 F C -1.410 174.134 175.800 -0.426 0.000 1.077 125 F CA -1.140 56.764 58.000 -0.161 0.000 0.965 125 F CB 1.187 40.254 39.000 0.111 0.000 1.351 125 F HN 0.439 nan 8.300 nan 0.000 0.487 126 H N -0.264 119.026 119.070 0.366 0.000 2.600 126 H HA 0.559 5.112 4.556 -0.005 0.000 0.357 126 H C -1.157 174.376 175.328 0.341 0.000 1.106 126 H CA -0.731 55.447 56.048 0.216 0.000 1.193 126 H CB 1.961 31.818 29.762 0.159 0.000 1.594 126 H HN 0.575 nan 8.280 nan 0.000 0.526 127 Q N 1.677 121.704 119.800 0.378 0.000 2.387 127 Q HA 0.474 4.810 4.340 -0.008 0.000 0.273 127 Q C -1.210 174.945 176.000 0.258 0.000 1.089 127 Q CA -1.112 54.895 55.803 0.340 0.000 0.824 127 Q CB 3.416 32.384 28.738 0.382 0.000 1.367 127 Q HN 0.426 nan 8.270 nan 0.000 0.443 128 L N 0.580 121.897 121.223 0.157 0.000 2.341 128 L HA 0.852 5.188 4.340 -0.008 0.000 0.278 128 L C -0.699 176.122 176.870 -0.082 0.000 1.005 128 L CA -0.212 54.667 54.840 0.065 0.000 0.818 128 L CB 1.529 43.576 42.059 -0.020 0.000 1.259 128 L HN 0.734 nan 8.230 nan 0.000 0.418 129 G N 2.852 111.418 108.800 -0.391 0.000 2.690 129 G HA2 0.637 4.592 3.960 -0.008 0.000 0.293 129 G HA3 0.637 4.592 3.960 -0.008 0.000 0.293 129 G C -1.868 172.602 174.900 -0.717 0.000 1.399 129 G CA -0.464 44.228 45.100 -0.680 0.000 0.890 129 G HN 0.726 nan 8.290 nan 0.000 0.485 130 C N 0.144 119.062 119.300 -0.637 0.000 2.712 130 C HA 0.904 5.360 4.460 -0.008 0.000 0.308 130 C C -1.000 173.959 174.990 -0.052 0.000 1.201 130 C CA -0.949 57.943 59.018 -0.210 0.000 1.554 130 C CB 1.852 29.577 27.740 -0.025 0.000 2.117 130 C HN 0.695 nan 8.230 nan 0.000 0.480 131 E N 1.048 121.291 120.200 0.071 0.000 2.291 131 E HA 0.492 4.838 4.350 -0.008 0.000 0.276 131 E C -1.483 175.005 176.600 -0.186 0.000 0.896 131 E CA -0.360 56.034 56.400 -0.009 0.000 0.774 131 E CB 2.187 31.952 29.700 0.108 0.000 1.227 131 E HN 0.469 nan 8.360 nan 0.000 0.413 132 V N 4.047 123.761 119.914 -0.332 0.000 2.540 132 V HA 0.661 4.776 4.120 -0.008 0.000 0.302 132 V C -1.604 174.173 176.094 -0.528 0.000 1.035 132 V CA -0.546 61.559 62.300 -0.324 0.000 0.873 132 V CB 0.704 32.450 31.823 -0.128 0.000 0.992 132 V HN 0.501 nan 8.190 nan 0.000 0.428 133 F N 5.214 125.166 119.950 0.003 0.000 2.482 133 F HA 0.826 5.348 4.527 -0.009 0.000 0.331 133 F C 1.047 176.840 175.800 -0.012 0.000 1.115 133 F CA 0.167 58.164 58.000 -0.005 0.000 0.955 133 F CB 2.204 41.215 39.000 0.018 0.000 1.136 133 F HN 0.808 nan 8.300 nan 0.000 0.452 134 G N 1.788 110.671 108.800 0.139 0.000 2.231 134 G HA2 -0.143 3.813 3.960 -0.008 0.000 0.206 134 G HA3 -0.143 3.813 3.960 -0.008 0.000 0.206 134 G C -0.866 174.060 174.900 0.044 0.000 0.996 134 G CA -0.729 44.420 45.100 0.081 0.000 0.645 134 G HN 0.365 nan 8.290 nan 0.000 0.498 135 L N 0.815 122.057 121.223 0.032 0.000 2.307 135 L HA 0.739 5.074 4.340 -0.008 0.000 0.284 135 L C 1.038 177.936 176.870 0.046 0.000 1.023 135 L CA -0.421 54.440 54.840 0.036 0.000 0.810 135 L CB 1.464 43.544 42.059 0.034 0.000 1.231 135 L HN 0.295 nan 8.230 nan 0.000 0.423 136 Q N 2.219 122.059 119.800 0.066 0.000 2.387 136 Q HA 0.267 4.602 4.340 -0.008 0.000 0.208 136 Q C 1.036 177.163 176.000 0.212 0.000 0.935 136 Q CA 0.759 56.618 55.803 0.093 0.000 0.891 136 Q CB 0.229 29.009 28.738 0.070 0.000 1.007 136 Q HN 0.821 nan 8.270 nan 0.000 0.548 137 G N 0.593 109.498 108.800 0.176 0.000 2.631 137 G HA2 0.149 4.105 3.960 -0.008 0.000 0.271 137 G HA3 0.149 4.105 3.960 -0.008 0.000 0.271 137 G C -1.924 173.006 174.900 0.051 0.000 1.302 137 G CA -0.530 44.671 45.100 0.169 0.000 1.002 137 G HN 0.245 nan 8.290 nan 0.000 0.519 138 P HA 0.015 nan 4.420 nan 0.000 0.229 138 P C 1.301 178.514 177.300 -0.144 0.000 1.160 138 P CA 1.053 63.906 63.100 -0.412 0.000 0.777 138 P CB 0.120 31.492 31.700 -0.546 0.000 0.814 139 D N 0.225 120.574 120.400 -0.086 0.000 2.104 139 D HA -0.199 4.437 4.640 -0.008 0.000 0.194 139 D C 1.804 178.100 176.300 -0.006 0.000 0.994 139 D CA 1.031 55.005 54.000 -0.043 0.000 0.830 139 D CB -0.962 39.826 40.800 -0.020 0.000 0.959 139 D HN 0.069 nan 8.370 nan 0.000 0.452 140 I N 2.344 122.930 120.570 0.027 0.000 2.394 140 I HA -0.204 3.962 4.170 -0.008 0.000 0.251 140 I C 0.957 177.113 176.117 0.064 0.000 1.136 140 I CA 1.113 62.450 61.300 0.061 0.000 1.425 140 I CB -0.634 37.409 38.000 0.070 0.000 1.079 140 I HN -0.193 nan 8.210 nan 0.000 0.425 141 D N 0.815 121.249 120.400 0.057 0.000 2.144 141 D HA -0.101 4.534 4.640 -0.008 0.000 0.199 141 D C 2.253 178.526 176.300 -0.045 0.000 0.984 141 D CA 1.435 55.475 54.000 0.068 0.000 0.834 141 D CB -0.415 40.446 40.800 0.102 0.000 0.955 141 D HN 0.432 nan 8.370 nan 0.000 0.465 142 A N 0.647 123.422 122.820 -0.075 0.000 1.929 142 A HA -0.175 4.141 4.320 -0.008 0.000 0.216 142 A C 2.090 179.620 177.584 -0.089 0.000 1.176 142 A CA 1.441 53.406 52.037 -0.120 0.000 0.628 142 A CB -0.570 18.365 19.000 -0.109 0.000 0.816 142 A HN 0.247 nan 8.150 nan 0.000 0.444 143 E N 0.085 120.269 120.200 -0.027 0.000 2.118 143 E HA -0.183 4.163 4.350 -0.008 0.000 0.195 143 E C 1.841 178.378 176.600 -0.105 0.000 0.992 143 E CA 1.240 57.645 56.400 0.008 0.000 0.804 143 E CB -0.222 29.538 29.700 0.101 0.000 0.741 143 E HN 0.656 nan 8.360 nan 0.000 0.458 144 L N 0.530 121.704 121.223 -0.082 0.000 2.093 144 L HA -0.151 4.184 4.340 -0.008 0.000 0.208 144 L C 2.524 179.187 176.870 -0.345 0.000 1.085 144 L CA 0.808 55.564 54.840 -0.141 0.000 0.755 144 L CB -0.349 41.803 42.059 0.155 0.000 0.904 144 L HN 0.222 nan 8.230 nan 0.000 0.435 145 I N -0.677 119.695 120.570 -0.331 0.000 2.315 145 I HA -0.284 3.882 4.170 -0.008 0.000 0.248 145 I C 2.562 178.572 176.117 -0.178 0.000 1.117 145 I CA 1.357 62.471 61.300 -0.310 0.000 1.404 145 I CB -0.187 37.569 38.000 -0.407 0.000 1.071 145 I HN 0.279 nan 8.210 nan 0.000 0.419 146 M N 0.176 119.668 119.600 -0.181 0.000 2.149 146 M HA -0.240 4.236 4.480 -0.008 0.000 0.261 146 M C 2.344 178.480 176.300 -0.274 0.000 1.064 146 M CA 1.785 57.005 55.300 -0.135 0.000 1.102 146 M CB -0.191 32.389 32.600 -0.035 0.000 1.369 146 M HN 0.279 nan 8.290 nan 0.000 0.408 147 L N -0.206 120.704 121.223 -0.522 0.000 2.046 147 L HA -0.210 4.126 4.340 -0.008 0.000 0.208 147 L C 2.576 178.724 176.870 -1.205 0.000 1.077 147 L CA 1.910 56.158 54.840 -0.986 0.000 0.747 147 L CB -0.519 40.743 42.059 -1.328 0.000 0.896 147 L HN 0.467 nan 8.230 nan 0.000 0.432 148 T N -2.736 111.176 114.554 -1.071 0.000 2.777 148 T HA -0.095 4.250 4.350 -0.008 0.000 0.266 148 T C 1.910 175.558 174.700 -1.753 0.000 1.040 148 T CA 0.833 62.111 62.100 -1.370 0.000 1.141 148 T CB -0.599 67.699 68.868 -0.950 0.000 0.868 148 T HN 0.369 nan 8.240 nan 0.000 0.444 149 A N 2.166 124.404 122.820 -0.971 0.000 1.917 149 A HA -0.148 4.167 4.320 -0.008 0.000 0.219 149 A C 2.510 179.803 177.584 -0.484 0.000 1.182 149 A CA 2.012 53.683 52.037 -0.609 0.000 0.633 149 A CB -0.885 18.066 19.000 -0.082 0.000 0.819 149 A HN 0.544 nan 8.150 nan 0.000 0.448 150 R N -1.514 118.726 120.500 -0.433 0.000 2.083 150 R HA -0.193 4.143 4.340 -0.008 0.000 0.237 150 R C 1.991 178.163 176.300 -0.213 0.000 1.137 150 R CA 1.839 57.783 56.100 -0.259 0.000 0.951 150 R CB -0.336 29.835 30.300 -0.214 0.000 0.851 150 R HN 0.692 nan 8.270 nan 0.000 0.434 151 W N 0.076 121.059 121.300 -0.528 0.000 2.325 151 W HA -0.202 4.454 4.660 -0.008 0.000 0.299 151 W C 1.897 178.287 176.519 -0.215 0.000 1.215 151 W CA 0.629 57.703 57.345 -0.452 0.000 1.244 151 W CB -1.214 27.826 29.460 -0.701 0.000 1.140 151 W HN 0.329 nan 8.180 nan 0.000 0.523 152 W N -0.351 120.943 121.300 -0.011 0.000 2.436 152 W HA -0.087 4.568 4.660 -0.008 0.000 0.284 152 W C 2.482 178.983 176.519 -0.030 0.000 1.225 152 W CA 0.196 57.493 57.345 -0.081 0.000 1.271 152 W CB -0.876 28.470 29.460 -0.190 0.000 1.114 152 W HN -0.233 nan 8.180 nan 0.000 0.559 153 R N 0.661 121.261 120.500 0.166 0.000 2.066 153 R HA -0.109 4.227 4.340 -0.008 0.000 0.232 153 R C 2.487 178.850 176.300 0.105 0.000 1.131 153 R CA 1.614 57.780 56.100 0.110 0.000 0.955 153 R CB -0.822 29.510 30.300 0.053 0.000 0.851 153 R HN 0.121 nan 8.270 nan 0.000 0.432 154 A N 0.692 123.571 122.820 0.099 0.000 1.972 154 A HA -0.085 4.231 4.320 -0.008 0.000 0.219 154 A C 1.841 179.503 177.584 0.129 0.000 1.169 154 A CA 1.145 53.242 52.037 0.101 0.000 0.635 154 A CB -0.250 18.812 19.000 0.103 0.000 0.810 154 A HN 0.210 nan 8.150 nan 0.000 0.446 155 L N -1.178 120.129 121.223 0.140 0.000 2.628 155 L HA 0.261 4.596 4.340 -0.008 0.000 0.229 155 L C 1.425 178.360 176.870 0.109 0.000 1.137 155 L CA 0.332 55.243 54.840 0.118 0.000 0.909 155 L CB -0.118 41.963 42.059 0.036 0.000 1.137 155 L HN 0.513 nan 8.230 nan 0.000 0.470 156 G N 1.969 110.844 108.800 0.124 0.000 2.249 156 G HA2 -0.304 3.652 3.960 -0.008 0.000 0.273 156 G HA3 -0.304 3.652 3.960 -0.008 0.000 0.273 156 G C 0.611 175.570 174.900 0.098 0.000 1.036 156 G CA 0.801 45.967 45.100 0.110 0.000 0.824 156 G HN 0.642 nan 8.290 nan 0.000 0.504 157 I N -2.882 117.748 120.570 0.100 0.000 4.154 157 I HA 0.268 4.433 4.170 -0.008 0.000 0.334 157 I C 2.067 178.235 176.117 0.086 0.000 1.371 157 I CA 0.681 62.022 61.300 0.068 0.000 1.110 157 I CB 0.203 38.158 38.000 -0.074 0.000 1.085 157 I HN 0.075 nan 8.210 nan 0.000 0.398 158 S N 1.279 117.055 115.700 0.127 0.000 2.389 158 S HA -0.278 4.187 4.470 -0.008 0.000 0.231 158 S C 1.516 176.149 174.600 0.054 0.000 1.052 158 S CA 1.887 60.163 58.200 0.127 0.000 1.053 158 S CB -0.604 62.682 63.200 0.144 0.000 0.886 158 S HN 0.587 nan 8.310 nan 0.000 0.456 159 E N 0.803 121.006 120.200 0.005 0.000 2.351 159 E HA 0.224 4.569 4.350 -0.008 0.000 0.236 159 E C -0.222 176.105 176.600 -0.454 0.000 1.341 159 E CA -0.119 56.187 56.400 -0.158 0.000 1.579 159 E CB -0.552 29.041 29.700 -0.179 0.000 1.393 159 E HN 0.741 nan 8.360 nan 0.000 0.438 160 H N -2.226 116.818 119.070 -0.044 0.000 3.627 160 H HA 0.189 4.741 4.556 -0.008 0.000 0.262 160 H C -0.837 174.428 175.328 -0.106 0.000 1.166 160 H CA 0.162 56.167 56.048 -0.072 0.000 1.122 160 H CB 0.916 30.622 29.762 -0.095 0.000 1.787 160 H HN 0.096 nan 8.280 nan 0.000 0.783 161 V N -0.626 119.267 119.914 -0.036 0.000 2.531 161 V HA 0.691 4.807 4.120 -0.008 0.000 0.301 161 V C -0.105 176.100 176.094 0.184 0.000 1.034 161 V CA -0.606 61.672 62.300 -0.036 0.000 0.865 161 V CB 1.939 33.493 31.823 -0.447 0.000 0.995 161 V HN 0.062 nan 8.190 nan 0.000 0.424 162 T N 5.994 120.662 114.554 0.189 0.000 2.902 162 T HA 0.676 5.022 4.350 -0.008 0.000 0.283 162 T C -0.512 174.246 174.700 0.097 0.000 1.009 162 T CA -0.287 61.897 62.100 0.141 0.000 1.051 162 T CB 1.630 70.533 68.868 0.058 0.000 0.999 162 T HN 0.863 nan 8.240 nan 0.000 0.474 163 L N 2.716 123.860 121.223 -0.132 0.000 2.282 163 L HA 0.592 4.927 4.340 -0.008 0.000 0.288 163 L C -0.391 176.373 176.870 -0.177 0.000 1.033 163 L CA -0.287 54.276 54.840 -0.463 0.000 0.807 163 L CB 0.925 42.497 42.059 -0.813 0.000 1.209 163 L HN 0.530 nan 8.230 nan 0.000 0.423 164 E N 4.386 124.515 120.200 -0.119 0.000 2.191 164 E HA 0.757 5.102 4.350 -0.008 0.000 0.274 164 E C -1.248 175.365 176.600 0.021 0.000 0.948 164 E CA -0.240 56.157 56.400 -0.006 0.000 0.802 164 E CB 1.810 31.522 29.700 0.020 0.000 1.137 164 E HN 0.599 nan 8.360 nan 0.000 0.397 165 L N 2.578 123.857 121.223 0.093 0.000 2.469 165 L HA 0.617 4.952 4.340 -0.008 0.000 0.256 165 L C -1.000 175.973 176.870 0.172 0.000 1.006 165 L CA -0.712 54.215 54.840 0.144 0.000 0.832 165 L CB 2.148 44.297 42.059 0.150 0.000 1.421 165 L HN 0.835 nan 8.230 nan 0.000 0.410 166 N N -0.823 117.893 118.700 0.027 0.000 3.951 166 N HA 0.217 4.953 4.740 -0.008 0.000 0.222 166 N C -1.883 173.203 175.510 -0.706 0.000 1.352 166 N CA -0.866 51.966 53.050 -0.363 0.000 0.852 166 N CB 1.534 39.922 38.487 -0.165 0.000 1.444 166 N HN 0.337 nan 8.380 nan 0.000 0.473 167 S N -0.286 114.804 115.700 -1.018 0.000 2.501 167 S HA 0.578 5.044 4.470 -0.008 0.000 0.301 167 S C 0.217 174.629 174.600 -0.313 0.000 1.096 167 S CA -0.849 56.971 58.200 -0.633 0.000 1.063 167 S CB 0.531 63.325 63.200 -0.675 0.000 1.042 167 S HN 0.556 nan 8.310 nan 0.000 0.494 168 I N 2.128 122.593 120.570 -0.175 0.000 4.025 168 I HA 0.585 4.751 4.170 -0.008 0.000 0.336 168 I C 0.930 177.015 176.117 -0.053 0.000 1.390 168 I CA -0.118 61.126 61.300 -0.094 0.000 1.099 168 I CB -0.286 37.684 38.000 -0.050 0.000 1.049 168 I HN 0.783 nan 8.210 nan 0.000 0.394 231 E N 3.307 123.531 120.200 0.040 0.000 2.086 231 E HA -0.304 4.041 4.350 -0.008 0.000 0.205 231 E C 1.160 177.796 176.600 0.060 0.000 1.027 231 E CA 1.479 57.907 56.400 0.048 0.000 0.830 231 E CB -0.338 29.385 29.700 0.038 0.000 0.751 231 E HN 0.685 nan 8.360 nan 0.000 0.456 232 E N 0.818 121.050 120.200 0.052 0.000 2.077 232 E HA -0.107 4.238 4.350 -0.008 0.000 0.193 232 E C 1.960 178.613 176.600 0.088 0.000 0.989 232 E CA 1.568 58.005 56.400 0.061 0.000 0.800 232 E CB -0.009 29.713 29.700 0.037 0.000 0.746 232 E HN 0.324 nan 8.360 nan 0.000 0.452 233 S N 0.139 115.881 115.700 0.070 0.000 2.461 233 S HA 0.045 4.511 4.470 -0.008 0.000 0.228 233 S C 1.842 176.541 174.600 0.165 0.000 1.005 233 S CA 0.243 58.498 58.200 0.092 0.000 0.942 233 S CB 0.015 63.232 63.200 0.027 0.000 0.776 233 S HN 0.230 nan 8.310 nan 0.000 0.514 234 R N 1.414 121.997 120.500 0.139 0.000 2.062 234 R HA -0.041 4.294 4.340 -0.008 0.000 0.229 234 R C 2.488 178.888 176.300 0.165 0.000 1.128 234 R CA 1.350 57.552 56.100 0.169 0.000 0.960 234 R CB -0.247 30.121 30.300 0.113 0.000 0.855 234 R HN 0.544 nan 8.270 nan 0.000 0.432 235 E N 0.425 120.701 120.200 0.127 0.000 2.038 235 E HA -0.286 4.060 4.350 -0.008 0.000 0.195 235 E C 1.989 178.663 176.600 0.123 0.000 1.000 235 E CA 1.355 57.815 56.400 0.101 0.000 0.803 235 E CB -0.221 29.531 29.700 0.086 0.000 0.750 235 E HN 0.428 nan 8.360 nan 0.000 0.448 236 H N -0.602 118.515 119.070 0.078 0.000 2.321 236 H HA -0.166 4.386 4.556 -0.007 0.000 0.300 236 H C 2.045 177.447 175.328 0.125 0.000 1.087 236 H CA 1.826 57.923 56.048 0.082 0.000 1.319 236 H CB -0.320 29.492 29.762 0.085 0.000 1.379 236 H HN 0.297 nan 8.280 nan 0.000 0.501 237 F N 1.341 121.372 119.950 0.134 0.000 2.134 237 F HA -0.085 4.438 4.527 -0.007 0.000 0.299 237 F C 2.623 178.403 175.800 -0.034 0.000 1.097 237 F CA 1.363 59.390 58.000 0.044 0.000 1.264 237 F CB -0.947 38.086 39.000 0.054 0.000 1.001 237 F HN 0.217 nan 8.300 nan 0.000 0.479 238 A N 0.353 123.123 122.820 -0.083 0.000 1.865 238 A HA -0.077 4.239 4.320 -0.008 0.000 0.217 238 A C 2.586 180.058 177.584 -0.186 0.000 1.191 238 A CA 1.862 53.787 52.037 -0.186 0.000 0.623 238 A CB -1.805 17.159 19.000 -0.059 0.000 0.826 238 A HN 0.485 nan 8.150 nan 0.000 0.444 239 G N -0.171 108.552 108.800 -0.128 0.000 2.469 239 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.219 239 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.219 239 G C 1.497 176.281 174.900 -0.195 0.000 1.150 239 G CA 1.416 46.431 45.100 -0.141 0.000 0.763 239 G HN 0.555 nan 8.290 nan 0.000 0.561 240 L N 0.488 121.563 121.223 -0.247 0.000 2.017 240 L HA -0.023 4.312 4.340 -0.008 0.000 0.208 240 L C 2.747 179.406 176.870 -0.351 0.000 1.073 240 L CA 1.717 56.395 54.840 -0.270 0.000 0.745 240 L CB -0.936 40.999 42.059 -0.206 0.000 0.894 240 L HN 0.242 nan 8.230 nan 0.000 0.432 241 C N -0.145 118.880 119.300 -0.458 0.000 2.435 241 C HA -0.080 4.376 4.460 -0.008 0.000 0.279 241 C C 2.712 177.581 174.990 -0.202 0.000 1.321 241 C CA 0.425 59.146 59.018 -0.495 0.000 1.752 241 C CB -0.882 26.567 27.740 -0.486 0.000 1.959 241 C HN 0.483 nan 8.230 nan 0.000 0.500 242 K N 0.860 121.165 120.400 -0.159 0.000 2.025 242 K HA -0.006 4.309 4.320 -0.008 0.000 0.207 242 K C 1.824 178.378 176.600 -0.078 0.000 1.049 242 K CA 1.131 57.367 56.287 -0.085 0.000 0.933 242 K CB -0.807 31.645 32.500 -0.080 0.000 0.714 242 K HN 0.493 nan 8.250 nan 0.000 0.438 243 L N 0.897 122.053 121.223 -0.110 0.000 2.079 243 L HA -0.173 4.162 4.340 -0.008 0.000 0.210 243 L C 2.407 179.229 176.870 -0.079 0.000 1.081 243 L CA 0.994 55.779 54.840 -0.093 0.000 0.752 243 L CB -0.433 41.559 42.059 -0.111 0.000 0.896 243 L HN 0.099 nan 8.230 nan 0.000 0.433 244 L N -0.938 120.221 121.223 -0.108 0.000 2.072 244 L HA -0.152 4.184 4.340 -0.008 0.000 0.205 244 L C 2.445 179.346 176.870 0.052 0.000 1.079 244 L CA 1.088 55.896 54.840 -0.055 0.000 0.752 244 L CB -0.575 41.396 42.059 -0.147 0.000 0.906 244 L HN 0.264 nan 8.230 nan 0.000 0.436 245 E N 0.411 120.671 120.200 0.100 0.000 2.049 245 E HA -0.199 4.147 4.350 -0.008 0.000 0.198 245 E C 2.002 178.613 176.600 0.019 0.000 1.007 245 E CA 1.700 58.143 56.400 0.072 0.000 0.809 245 E CB -0.112 29.618 29.700 0.050 0.000 0.749 245 E HN 0.292 nan 8.360 nan 0.000 0.450 246 S N -0.243 115.457 115.700 -0.001 0.000 2.653 246 S HA 0.020 4.485 4.470 -0.008 0.000 0.233 246 S C 1.201 175.794 174.600 -0.012 0.000 0.970 246 S CA 0.563 58.756 58.200 -0.012 0.000 0.947 246 S CB 0.207 63.394 63.200 -0.022 0.000 0.771 246 S HN 0.342 nan 8.310 nan 0.000 0.538 247 A N -0.182 122.635 122.820 -0.005 0.000 2.498 247 A HA 0.612 4.928 4.320 -0.008 0.000 0.238 247 A C 1.356 178.945 177.584 0.009 0.000 1.225 247 A CA 0.341 52.376 52.037 -0.004 0.000 0.978 247 A CB -0.056 18.937 19.000 -0.012 0.000 1.142 247 A HN 0.796 nan 8.150 nan 0.000 0.552 248 G N 0.022 108.833 108.800 0.018 0.000 2.147 248 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.244 248 G HA3 -0.210 3.746 3.960 -0.008 0.000 0.244 248 G C -0.005 174.922 174.900 0.044 0.000 1.005 248 G CA 0.290 45.403 45.100 0.022 0.000 0.713 248 G HN 0.495 nan 8.290 nan 0.000 0.515 249 I N 1.509 122.118 120.570 0.065 0.000 2.337 249 I HA 0.478 4.644 4.170 -0.008 0.000 0.291 249 I C 1.070 177.261 176.117 0.123 0.000 1.046 249 I CA -0.104 61.255 61.300 0.097 0.000 1.324 249 I CB 1.309 39.353 38.000 0.072 0.000 1.409 249 I HN 0.318 nan 8.210 nan 0.000 0.494 250 A N 7.961 130.828 122.820 0.078 0.000 2.404 250 A HA 0.461 4.777 4.320 -0.008 0.000 0.273 250 A C -0.686 176.915 177.584 0.028 0.000 1.144 250 A CA -0.021 52.017 52.037 0.001 0.000 0.806 250 A CB -0.186 18.805 19.000 -0.016 0.000 1.080 250 A HN 0.680 nan 8.150 nan 0.000 0.509 251 Y N -0.381 119.857 120.300 -0.103 0.000 2.605 251 Y HA 0.837 5.382 4.550 -0.008 0.000 0.343 251 Y C -0.205 175.644 175.900 -0.084 0.000 1.036 251 Y CA -1.205 56.815 58.100 -0.133 0.000 1.065 251 Y CB 1.031 39.392 38.460 -0.165 0.000 1.288 251 Y HN 0.338 nan 8.280 nan 0.000 0.481 252 T N 2.029 116.642 114.554 0.099 0.000 2.829 252 T HA 0.511 4.857 4.350 -0.008 0.000 0.280 252 T C -1.035 173.780 174.700 0.191 0.000 0.999 252 T CA -0.702 61.429 62.100 0.052 0.000 0.983 252 T CB 1.486 70.365 68.868 0.017 0.000 0.968 252 T HN 0.586 nan 8.240 nan 0.000 0.446 253 V N 4.317 124.345 119.914 0.190 0.000 2.385 253 V HA 0.404 4.520 4.120 -0.008 0.000 0.269 253 V C 0.153 176.329 176.094 0.136 0.000 1.043 253 V CA -0.785 61.663 62.300 0.247 0.000 0.906 253 V CB 0.702 32.700 31.823 0.292 0.000 0.995 253 V HN 0.816 nan 8.190 nan 0.000 0.467 254 N N 4.447 123.212 118.700 0.108 0.000 2.518 254 N HA 0.246 4.982 4.740 -0.008 0.000 0.254 254 N C 0.777 176.309 175.510 0.037 0.000 0.979 254 N CA -0.487 52.597 53.050 0.057 0.000 0.930 254 N CB 1.646 40.157 38.487 0.040 0.000 1.152 254 N HN 0.458 nan 8.380 nan 0.000 0.505 255 Q N 2.255 122.075 119.800 0.032 0.000 2.291 255 Q HA -0.085 4.251 4.340 -0.008 0.000 0.205 255 Q C 0.649 176.646 176.000 -0.005 0.000 0.970 255 Q CA 1.049 56.858 55.803 0.010 0.000 0.876 255 Q CB 0.029 28.778 28.738 0.018 0.000 0.935 255 Q HN 0.712 nan 8.270 nan 0.000 0.455 256 R N -0.314 120.187 120.500 0.001 0.000 2.334 256 R HA 0.186 4.521 4.340 -0.008 0.000 0.220 256 R C 0.710 177.006 176.300 -0.008 0.000 0.917 256 R CA -0.098 56.000 56.100 -0.003 0.000 1.073 256 R CB -0.068 30.234 30.300 0.002 0.000 1.056 256 R HN -0.065 nan 8.270 nan 0.000 0.506 257 L N 3.156 124.372 121.223 -0.012 0.000 2.401 257 L HA 0.244 4.579 4.340 -0.008 0.000 0.283 257 L C -0.571 176.277 176.870 -0.036 0.000 1.151 257 L CA -0.268 54.561 54.840 -0.018 0.000 0.942 257 L CB 0.473 42.524 42.059 -0.013 0.000 1.283 257 L HN 0.105 nan 8.230 nan 0.000 0.442 258 V N 3.519 123.419 119.914 -0.023 0.000 2.630 258 V HA 0.596 4.711 4.120 -0.008 0.000 0.305 258 V C 0.506 176.595 176.094 -0.007 0.000 1.046 258 V CA -1.205 61.083 62.300 -0.020 0.000 0.934 258 V CB 1.763 33.583 31.823 -0.004 0.000 1.003 258 V HN 0.594 nan 8.190 nan 0.000 0.451 259 R N 2.223 122.729 120.500 0.010 0.000 2.541 259 R HA 0.466 4.801 4.340 -0.008 0.000 0.263 259 R C 1.203 177.537 176.300 0.057 0.000 1.112 259 R CA -0.040 56.087 56.100 0.045 0.000 1.170 259 R CB 0.836 31.198 30.300 0.103 0.000 1.167 259 R HN 1.015 nan 8.270 nan 0.000 0.582 260 G N 0.907 109.736 108.800 0.049 0.000 3.327 260 G HA2 0.240 4.196 3.960 -0.008 0.000 0.240 260 G HA3 0.240 4.196 3.960 -0.008 0.000 0.240 260 G C -0.052 174.846 174.900 -0.003 0.000 1.222 260 G CA -0.002 45.113 45.100 0.025 0.000 0.871 260 G HN 0.192 nan 8.290 nan 0.000 0.525 261 L N -0.762 120.422 121.223 -0.065 0.000 2.401 261 L HA 0.454 4.789 4.340 -0.008 0.000 0.266 261 L C -1.033 175.669 176.870 -0.281 0.000 0.991 261 L CA -0.995 53.720 54.840 -0.209 0.000 0.818 261 L CB 2.480 44.252 42.059 -0.479 0.000 1.321 261 L HN -0.228 nan 8.230 nan 0.000 0.413 262 D N 1.200 121.502 120.400 -0.164 0.000 3.072 262 D HA 0.131 4.766 4.640 -0.008 0.000 0.250 262 D C 0.140 176.430 176.300 -0.017 0.000 1.304 262 D CA 0.263 54.220 54.000 -0.073 0.000 0.861 262 D CB 0.034 40.839 40.800 0.009 0.000 1.062 262 D HN 0.550 nan 8.370 nan 0.000 0.481 263 Y N -2.746 117.458 120.300 -0.160 0.000 2.563 263 Y HA 0.337 4.881 4.550 -0.010 0.000 0.250 263 Y C -0.301 175.596 175.900 -0.005 0.000 1.126 263 Y CA -0.989 57.048 58.100 -0.104 0.000 1.231 263 Y CB -0.702 37.667 38.460 -0.152 0.000 1.288 263 Y HN -0.245 nan 8.280 nan 0.000 0.537 264 Y N 3.722 124.071 120.300 0.081 0.000 2.304 264 Y HA 0.232 4.779 4.550 -0.006 0.000 0.327 264 Y C 1.208 177.165 175.900 0.094 0.000 1.209 264 Y CA -0.610 57.563 58.100 0.121 0.000 1.299 264 Y CB 0.755 39.205 38.460 -0.017 0.000 1.249 264 Y HN 0.315 nan 8.280 nan 0.000 0.519 265 N N 1.056 119.930 118.700 0.291 0.000 3.326 265 N HA 0.111 4.847 4.740 -0.008 0.000 0.234 265 N C 1.101 176.642 175.510 0.051 0.000 1.050 265 N CA 0.274 53.405 53.050 0.135 0.000 1.141 265 N CB 0.147 38.694 38.487 0.101 0.000 1.551 265 N HN 0.470 nan 8.380 nan 0.000 0.630 266 R N 0.429 120.939 120.500 0.016 0.000 2.023 266 R HA 0.253 4.589 4.340 -0.008 0.000 0.217 266 R C 0.209 176.489 176.300 -0.034 0.000 1.255 266 R CA 0.984 57.063 56.100 -0.035 0.000 0.981 266 R CB -0.832 29.407 30.300 -0.102 0.000 0.853 266 R HN 0.180 nan 8.270 nan 0.000 0.463 267 T N 2.905 117.488 114.554 0.048 0.000 2.834 267 T HA 0.294 4.639 4.350 -0.008 0.000 0.298 267 T C -0.192 174.487 174.700 -0.036 0.000 0.966 267 T CA -0.294 61.857 62.100 0.085 0.000 1.141 267 T CB 0.950 69.962 68.868 0.239 0.000 0.905 267 T HN 0.120 nan 8.240 nan 0.000 0.535 268 V N 1.782 121.651 119.914 -0.076 0.000 2.638 268 V HA 0.935 5.050 4.120 -0.008 0.000 0.306 268 V C -0.840 175.243 176.094 -0.018 0.000 1.052 268 V CA -1.435 60.734 62.300 -0.219 0.000 0.885 268 V CB 1.171 32.831 31.823 -0.272 0.000 0.999 268 V HN 0.815 nan 8.190 nan 0.000 0.424 269 F N 0.412 120.276 119.950 -0.143 0.000 2.662 269 F HA 0.947 5.470 4.527 -0.006 0.000 0.312 269 F C -0.838 174.921 175.800 -0.068 0.000 1.113 269 F CA -1.027 56.905 58.000 -0.113 0.000 0.951 269 F CB 2.101 41.018 39.000 -0.138 0.000 1.344 269 F HN 0.766 nan 8.300 nan 0.000 0.462 270 E N 1.154 121.487 120.200 0.221 0.000 2.321 270 E HA 0.337 4.683 4.350 -0.008 0.000 0.281 270 E C -2.557 174.148 176.600 0.175 0.000 0.910 270 E CA -0.530 55.982 56.400 0.187 0.000 0.770 270 E CB 1.409 31.162 29.700 0.088 0.000 1.225 270 E HN 0.692 nan 8.360 nan 0.000 0.417 271 W N 3.980 125.410 121.300 0.217 0.000 2.349 271 W HA 0.489 5.144 4.660 -0.009 0.000 0.309 271 W C -0.678 175.861 176.519 0.034 0.000 1.083 271 W CA -0.407 57.018 57.345 0.134 0.000 1.224 271 W CB 1.468 31.037 29.460 0.182 0.000 1.256 271 W HN 0.190 nan 8.180 nan 0.000 0.461 272 V N 2.914 122.959 119.914 0.218 0.000 2.715 272 V HA 0.617 4.732 4.120 -0.008 0.000 0.310 272 V C 0.076 176.201 176.094 0.052 0.000 1.054 272 V CA -0.763 61.599 62.300 0.102 0.000 0.928 272 V CB 1.864 33.728 31.823 0.069 0.000 1.007 272 V HN 0.474 nan 8.190 nan 0.000 0.437 273 T N 2.547 117.106 114.554 0.008 0.000 2.940 273 T HA 0.644 4.989 4.350 -0.008 0.000 0.288 273 T C -0.577 174.125 174.700 0.004 0.000 1.045 273 T CA -0.500 61.593 62.100 -0.011 0.000 1.018 273 T CB 1.468 70.302 68.868 -0.056 0.000 1.151 273 T HN 0.845 nan 8.240 nan 0.000 0.529 280 G N 0.818 109.602 108.800 -0.026 0.000 5.155 280 G HA2 -0.325 3.631 3.960 -0.008 0.000 0.239 280 G HA3 -0.325 3.631 3.960 -0.008 0.000 0.239 280 G C 0.357 175.260 174.900 0.003 0.000 1.409 280 G CA 0.413 45.506 45.100 -0.010 0.000 0.927 280 G HN 0.307 nan 8.290 nan 0.000 0.710 281 T N 1.792 116.355 114.554 0.015 0.000 2.834 281 T HA 0.452 4.797 4.350 -0.008 0.000 0.298 281 T C 1.407 176.135 174.700 0.047 0.000 0.966 281 T CA 0.388 62.519 62.100 0.051 0.000 1.141 281 T CB 1.988 70.889 68.868 0.055 0.000 0.905 281 T HN 0.543 nan 8.240 nan 0.000 0.535 282 V N 1.700 121.656 119.914 0.071 0.000 2.922 282 V HA 0.178 4.294 4.120 -0.008 0.000 0.242 282 V C 0.966 177.152 176.094 0.154 0.000 1.094 282 V CA 0.182 62.505 62.300 0.038 0.000 1.106 282 V CB 0.664 32.426 31.823 -0.102 0.000 0.799 282 V HN 0.965 nan 8.190 nan 0.000 0.474 283 C N 0.316 119.787 119.300 0.285 0.000 2.783 283 C HA 0.868 5.324 4.460 -0.008 0.000 0.312 283 C C -0.553 174.701 174.990 0.440 0.000 1.182 283 C CA -0.042 59.249 59.018 0.456 0.000 1.432 283 C CB 0.705 28.836 27.740 0.652 0.000 1.933 283 C HN 0.539 nan 8.230 nan 0.000 0.473 284 A N 3.257 126.305 122.820 0.380 0.000 2.574 284 A HA 1.010 5.325 4.320 -0.008 0.000 0.297 284 A C -0.362 177.274 177.584 0.085 0.000 1.062 284 A CA 0.312 52.460 52.037 0.184 0.000 0.686 284 A CB 1.439 20.514 19.000 0.125 0.000 1.285 284 A HN 2.245 nan 8.150 nan 0.000 0.403 285 G N -1.025 107.556 108.800 -0.366 0.000 2.489 285 G HA2 0.925 4.880 3.960 -0.008 0.000 0.305 285 G HA3 0.925 4.880 3.960 -0.008 0.000 0.305 285 G C -0.279 174.081 174.900 -0.901 0.000 1.311 285 G CA 0.297 45.149 45.100 -0.413 0.000 0.813 285 G HN 2.323 nan 8.290 nan 0.000 0.480 286 G N -1.308 107.187 108.800 -0.507 0.000 2.325 286 G HA2 0.558 4.514 3.960 -0.008 0.000 0.295 286 G HA3 0.558 4.514 3.960 -0.008 0.000 0.295 286 G C -1.567 173.424 174.900 0.152 0.000 1.274 286 G CA -0.612 44.216 45.100 -0.454 0.000 0.857 286 G HN 0.613 nan 8.290 nan 0.000 0.499 287 R N -0.729 119.893 120.500 0.204 0.000 2.604 287 R HA 0.678 5.014 4.340 -0.008 0.000 0.287 287 R C -1.107 175.500 176.300 0.512 0.000 0.970 287 R CA -0.837 55.424 56.100 0.268 0.000 0.946 287 R CB 1.097 31.475 30.300 0.130 0.000 1.127 287 R HN 0.814 nan 8.270 nan 0.000 0.473 288 Y N 0.764 121.264 120.300 0.333 0.000 2.529 288 Y HA 0.324 4.870 4.550 -0.005 0.000 0.319 288 Y C -0.478 175.541 175.900 0.198 0.000 1.063 288 Y CA -0.979 57.317 58.100 0.327 0.000 1.178 288 Y CB 0.334 39.067 38.460 0.454 0.000 1.123 288 Y HN 0.542 nan 8.280 nan 0.000 0.625 289 D N 1.540 121.987 120.400 0.079 0.000 2.263 289 D HA -0.081 4.555 4.640 -0.008 0.000 0.208 289 D C 1.876 178.228 176.300 0.087 0.000 0.971 289 D CA 1.732 55.751 54.000 0.031 0.000 0.867 289 D CB 0.134 40.943 40.800 0.015 0.000 0.929 289 D HN 0.859 nan 8.370 nan 0.000 0.492 290 G N 0.293 109.171 108.800 0.130 0.000 2.796 290 G HA2 -0.036 3.920 3.960 -0.008 0.000 0.210 290 G HA3 -0.036 3.920 3.960 -0.008 0.000 0.210 290 G C 1.558 176.530 174.900 0.120 0.000 1.146 290 G CA -0.280 44.886 45.100 0.110 0.000 0.779 290 G HN 0.232 nan 8.290 nan 0.000 0.535 291 L N 0.819 122.153 121.223 0.185 0.000 2.265 291 L HA -0.017 4.318 4.340 -0.008 0.000 0.215 291 L C 2.613 179.526 176.870 0.072 0.000 1.117 291 L CA 0.616 55.524 54.840 0.113 0.000 0.782 291 L CB 0.053 42.155 42.059 0.071 0.000 0.914 291 L HN 0.085 nan 8.230 nan 0.000 0.441 292 V N -0.474 119.508 119.914 0.112 0.000 2.515 292 V HA -0.260 3.855 4.120 -0.008 0.000 0.250 292 V C 2.339 178.435 176.094 0.004 0.000 1.058 292 V CA 1.915 64.240 62.300 0.041 0.000 1.064 292 V CB -0.394 31.458 31.823 0.048 0.000 0.675 292 V HN 0.499 nan 8.190 nan 0.000 0.461 293 E N -0.315 119.898 120.200 0.021 0.000 2.076 293 E HA -0.225 4.120 4.350 -0.008 0.000 0.190 293 E C 2.298 178.892 176.600 -0.010 0.000 0.979 293 E CA 0.866 57.268 56.400 0.003 0.000 0.807 293 E CB 0.020 29.731 29.700 0.018 0.000 0.761 293 E HN 0.651 nan 8.360 nan 0.000 0.454 294 Q N 0.428 120.228 119.800 -0.001 0.000 2.096 294 Q HA -0.150 4.185 4.340 -0.008 0.000 0.204 294 Q C 1.631 177.608 176.000 -0.038 0.000 0.982 294 Q CA 1.241 57.037 55.803 -0.012 0.000 0.850 294 Q CB 0.019 28.758 28.738 0.001 0.000 0.901 294 Q HN 0.293 nan 8.270 nan 0.000 0.422 295 L N -0.670 120.520 121.223 -0.056 0.000 2.645 295 L HA 0.244 4.579 4.340 -0.008 0.000 0.234 295 L C 0.869 177.692 176.870 -0.079 0.000 1.165 295 L CA 0.421 55.211 54.840 -0.083 0.000 0.944 295 L CB 0.029 42.019 42.059 -0.116 0.000 1.149 295 L HN 0.547 nan 8.230 nan 0.000 0.446 296 G N -0.358 108.404 108.800 -0.062 0.000 2.148 296 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.203 296 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.203 296 G C 0.289 175.148 174.900 -0.069 0.000 0.993 296 G CA -0.310 44.752 45.100 -0.065 0.000 0.661 296 G HN 0.535 nan 8.290 nan 0.000 0.518 297 G N -0.841 107.922 108.800 -0.062 0.000 2.932 297 G HA2 0.704 4.659 3.960 -0.008 0.000 0.283 297 G HA3 0.704 4.659 3.960 -0.008 0.000 0.283 297 G C -0.153 174.719 174.900 -0.048 0.000 1.336 297 G CA -1.007 44.053 45.100 -0.066 0.000 1.056 297 G HN 0.385 nan 8.290 nan 0.000 0.522 298 R N -0.465 120.006 120.500 -0.048 0.000 2.594 298 R HA 0.491 4.827 4.340 -0.008 0.000 0.272 298 R C 0.713 177.048 176.300 0.058 0.000 1.074 298 R CA 0.217 56.310 56.100 -0.012 0.000 1.105 298 R CB 0.810 31.089 30.300 -0.035 0.000 1.008 298 R HN 0.627 nan 8.270 nan 0.000 0.472 299 A N 2.012 124.870 122.820 0.065 0.000 2.520 299 A HA 0.270 4.586 4.320 -0.008 0.000 0.245 299 A C -0.297 177.346 177.584 0.099 0.000 1.072 299 A CA 0.583 52.664 52.037 0.073 0.000 0.761 299 A CB 0.248 19.285 19.000 0.061 0.000 1.004 299 A HN 0.568 nan 8.150 nan 0.000 0.499 300 T N 4.733 119.346 114.554 0.097 0.000 3.032 300 T HA 0.554 4.900 4.350 -0.008 0.000 0.312 300 T C -2.955 171.809 174.700 0.107 0.000 1.078 300 T CA -0.573 61.594 62.100 0.112 0.000 1.028 300 T CB 1.854 70.802 68.868 0.133 0.000 1.091 300 T HN 0.453 nan 8.240 nan 0.000 0.457 301 P HA 0.677 nan 4.420 nan 0.000 0.278 301 P C -1.531 175.759 177.300 -0.017 0.000 1.238 301 P CA -0.471 62.641 63.100 0.020 0.000 0.794 301 P CB 0.798 32.509 31.700 0.017 0.000 0.955 302 A N 1.572 124.270 122.820 -0.203 0.000 2.589 302 A HA 0.708 5.023 4.320 -0.008 0.000 0.296 302 A C -1.369 175.796 177.584 -0.699 0.000 1.062 302 A CA -0.508 51.228 52.037 -0.500 0.000 0.686 302 A CB 1.153 19.808 19.000 -0.576 0.000 1.282 302 A HN 0.287 nan 8.150 nan 0.000 0.404 303 V N -0.644 118.979 119.914 -0.486 0.000 3.147 303 V HA 1.028 5.144 4.120 -0.008 0.000 0.306 303 V C 0.359 176.542 176.094 0.148 0.000 1.209 303 V CA -0.062 62.188 62.300 -0.083 0.000 1.023 303 V CB 1.380 33.267 31.823 0.106 0.000 1.059 303 V HN 2.314 nan 8.190 nan 0.000 0.435 304 G N 0.749 109.792 108.800 0.405 0.000 2.340 304 G HA2 0.794 4.749 3.960 -0.008 0.000 0.299 304 G HA3 0.794 4.749 3.960 -0.008 0.000 0.299 304 G C -1.795 173.400 174.900 0.492 0.000 1.291 304 G CA 0.115 45.466 45.100 0.418 0.000 0.841 304 G HN 1.832 nan 8.290 nan 0.000 0.500 305 F N -2.489 117.629 119.950 0.279 0.000 2.817 305 F HA 0.951 5.473 4.527 -0.007 0.000 0.317 305 F C -0.527 175.420 175.800 0.245 0.000 1.168 305 F CA -1.274 56.863 58.000 0.228 0.000 0.911 305 F CB 1.276 40.462 39.000 0.309 0.000 1.337 305 F HN 1.548 nan 8.300 nan 0.000 0.464 306 A N 1.940 124.924 122.820 0.273 0.000 2.547 306 A HA 0.774 5.089 4.320 -0.008 0.000 0.297 306 A C -1.728 176.077 177.584 0.369 0.000 1.056 306 A CA -0.590 51.564 52.037 0.195 0.000 0.688 306 A CB 1.965 21.102 19.000 0.228 0.000 1.282 306 A HN 1.210 nan 8.150 nan 0.000 0.400 307 M N 2.060 121.854 119.600 0.324 0.000 2.530 307 M HA 0.652 5.127 4.480 -0.008 0.000 0.307 307 M C 0.054 176.483 176.300 0.215 0.000 1.161 307 M CA -0.442 55.048 55.300 0.316 0.000 0.903 307 M CB 1.948 34.774 32.600 0.377 0.000 1.711 307 M HN 0.941 nan 8.290 nan 0.000 0.451 308 G N 4.645 113.543 108.800 0.163 0.000 2.519 308 G HA2 0.346 4.302 3.960 -0.008 0.000 0.306 308 G HA3 0.346 4.302 3.960 -0.008 0.000 0.306 308 G C 0.605 175.571 174.900 0.111 0.000 0.965 308 G CA -0.533 44.652 45.100 0.141 0.000 1.291 308 G HN 0.903 nan 8.290 nan 0.000 0.450 309 L N 1.479 122.792 121.223 0.150 0.000 2.349 309 L HA -0.103 4.232 4.340 -0.008 0.000 0.220 309 L C 2.291 179.115 176.870 -0.076 0.000 1.130 309 L CA 0.875 55.721 54.840 0.010 0.000 0.791 309 L CB -0.218 41.915 42.059 0.123 0.000 0.918 309 L HN 0.486 nan 8.230 nan 0.000 0.444 310 E N 0.260 120.562 120.200 0.169 0.000 2.072 310 E HA -0.179 4.166 4.350 -0.008 0.000 0.190 310 E C 2.178 178.811 176.600 0.055 0.000 0.982 310 E CA 0.756 57.285 56.400 0.215 0.000 0.803 310 E CB -0.070 29.893 29.700 0.437 0.000 0.755 310 E HN 0.452 nan 8.360 nan 0.000 0.453 311 R N 0.517 121.036 120.500 0.032 0.000 2.093 311 R HA -0.046 4.290 4.340 -0.008 0.000 0.224 311 R C 2.457 178.686 176.300 -0.118 0.000 1.101 311 R CA 0.328 56.411 56.100 -0.028 0.000 0.979 311 R CB -0.161 30.127 30.300 -0.019 0.000 0.877 311 R HN 0.056 nan 8.270 nan 0.000 0.441 312 L N 0.395 121.525 121.223 -0.156 0.000 1.970 312 L HA -0.194 4.141 4.340 -0.008 0.000 0.212 312 L C 2.040 178.715 176.870 -0.326 0.000 1.071 312 L CA 1.725 56.425 54.840 -0.233 0.000 0.751 312 L CB -0.609 41.310 42.059 -0.234 0.000 0.889 312 L HN -0.025 nan 8.230 nan 0.000 0.432 313 V N -0.329 119.315 119.914 -0.450 0.000 2.317 313 V HA -0.355 3.761 4.120 -0.008 0.000 0.251 313 V C 2.575 178.467 176.094 -0.338 0.000 1.065 313 V CA 2.258 64.229 62.300 -0.548 0.000 1.049 313 V CB -0.594 30.701 31.823 -0.880 0.000 0.651 313 V HN 0.468 nan 8.190 nan 0.000 0.450 314 L N -1.313 119.783 121.223 -0.213 0.000 2.093 314 L HA -0.139 4.197 4.340 -0.008 0.000 0.208 314 L C 2.324 179.098 176.870 -0.159 0.000 1.085 314 L CA 1.101 55.864 54.840 -0.129 0.000 0.755 314 L CB -0.305 41.724 42.059 -0.050 0.000 0.904 314 L HN 0.343 nan 8.230 nan 0.000 0.435 315 L N -1.047 120.061 121.223 -0.191 0.000 2.072 315 L HA -0.116 4.219 4.340 -0.008 0.000 0.205 315 L C 2.285 179.008 176.870 -0.245 0.000 1.079 315 L CA 1.506 56.221 54.840 -0.208 0.000 0.752 315 L CB -0.336 41.591 42.059 -0.220 0.000 0.906 315 L HN -0.090 nan 8.230 nan 0.000 0.436 316 V N -0.073 119.665 119.914 -0.294 0.000 2.214 316 V HA -0.381 3.734 4.120 -0.008 0.000 0.245 316 V C 2.561 178.489 176.094 -0.277 0.000 1.047 316 V CA 2.256 64.348 62.300 -0.347 0.000 0.998 316 V CB -0.810 30.665 31.823 -0.580 0.000 0.633 316 V HN 0.549 nan 8.190 nan 0.000 0.446 317 Q N -0.440 119.199 119.800 -0.267 0.000 2.242 317 Q HA -0.298 4.038 4.340 -0.008 0.000 0.211 317 Q C 2.255 178.196 176.000 -0.098 0.000 0.992 317 Q CA 2.041 57.756 55.803 -0.146 0.000 0.889 317 Q CB -0.413 28.253 28.738 -0.119 0.000 0.913 317 Q HN 0.730 nan 8.270 nan 0.000 0.422 318 A N -0.154 122.591 122.820 -0.126 0.000 1.878 318 A HA -0.025 4.291 4.320 -0.008 0.000 0.213 318 A C 2.157 179.657 177.584 -0.140 0.000 1.192 318 A CA 0.739 52.709 52.037 -0.113 0.000 0.619 318 A CB -0.186 18.741 19.000 -0.121 0.000 0.837 318 A HN 0.197 nan 8.150 nan 0.000 0.446 319 V N 0.666 120.452 119.914 -0.213 0.000 3.129 319 V HA -0.026 4.090 4.120 -0.008 0.000 0.259 319 V C 1.302 177.316 176.094 -0.134 0.000 1.116 319 V CA 1.334 63.464 62.300 -0.284 0.000 1.127 319 V CB -0.502 31.011 31.823 -0.518 0.000 0.742 319 V HN 0.568 nan 8.190 nan 0.000 0.474 320 N N -0.804 117.846 118.700 -0.082 0.000 2.238 320 N HA 0.113 4.848 4.740 -0.008 0.000 0.235 320 N C -1.618 173.925 175.510 0.056 0.000 1.209 320 N CA -0.669 52.386 53.050 0.009 0.000 0.879 320 N CB 0.822 39.332 38.487 0.039 0.000 1.136 320 N HN 0.276 nan 8.380 nan 0.000 0.517 321 P HA -0.255 nan 4.420 nan 0.000 0.238 321 P C 0.001 177.343 177.300 0.069 0.000 1.056 321 P CA 1.624 64.746 63.100 0.037 0.000 1.038 321 P CB 0.019 31.730 31.700 0.019 0.000 0.721 322 E N -1.710 118.531 120.200 0.068 0.000 2.594 322 E HA 0.208 4.554 4.350 -0.008 0.000 0.300 322 E C -0.550 176.101 176.600 0.086 0.000 1.568 322 E CA -0.056 56.377 56.400 0.056 0.000 1.811 322 E CB -1.584 28.133 29.700 0.029 0.000 1.458 322 E HN 0.236 nan 8.360 nan 0.000 0.470 323 F N 1.047 120.985 119.950 -0.020 0.000 2.359 323 F HA 0.359 4.882 4.527 -0.007 0.000 0.370 323 F C -0.225 175.565 175.800 -0.017 0.000 1.077 323 F CA -1.016 56.969 58.000 -0.024 0.000 1.136 323 F CB 0.342 39.317 39.000 -0.042 0.000 1.387 323 F HN -0.226 nan 8.300 nan 0.000 0.468 324 K N 3.026 123.374 120.400 -0.085 0.000 2.168 324 K HA 0.882 5.198 4.320 -0.008 0.000 0.239 324 K C -0.567 175.965 176.600 -0.112 0.000 0.999 324 K CA -0.651 55.616 56.287 -0.034 0.000 0.900 324 K CB 1.436 33.913 32.500 -0.039 0.000 1.111 324 K HN 0.490 nan 8.250 nan 0.000 0.452 325 A N 0.361 123.171 122.820 -0.017 0.000 2.387 325 A HA 0.530 4.845 4.320 -0.008 0.000 0.298 325 A C -1.208 176.374 177.584 -0.004 0.000 1.165 325 A CA -0.809 51.219 52.037 -0.016 0.000 0.814 325 A CB 0.448 19.487 19.000 0.065 0.000 1.357 325 A HN 0.726 nan 8.150 nan 0.000 0.443 326 D N 2.262 122.664 120.400 0.002 0.000 2.424 326 D HA 0.381 5.017 4.640 -0.008 0.000 0.244 326 D C -1.806 174.519 176.300 0.042 0.000 1.134 326 D CA 0.073 54.082 54.000 0.014 0.000 0.881 326 D CB 0.329 41.138 40.800 0.015 0.000 1.191 326 D HN 0.374 nan 8.370 nan 0.000 0.445 327 P HA -0.031 nan 4.420 nan 0.000 0.273 327 P C 0.741 178.095 177.300 0.091 0.000 1.250 327 P CA -0.446 62.701 63.100 0.078 0.000 0.793 327 P CB 0.860 32.608 31.700 0.078 0.000 1.011 328 V N -1.277 118.715 119.914 0.131 0.000 2.599 328 V HA 0.052 4.168 4.120 -0.008 0.000 0.245 328 V C 0.912 177.062 176.094 0.093 0.000 1.046 328 V CA 0.786 63.158 62.300 0.121 0.000 1.065 328 V CB -0.637 31.290 31.823 0.173 0.000 0.703 328 V HN 0.218 nan 8.190 nan 0.000 0.464 329 V N 1.480 121.474 119.914 0.134 0.000 2.628 329 V HA 0.491 4.606 4.120 -0.008 0.000 0.306 329 V C 0.252 176.412 176.094 0.110 0.000 1.045 329 V CA -0.332 62.027 62.300 0.099 0.000 0.905 329 V CB 1.637 33.539 31.823 0.131 0.000 0.997 329 V HN 0.253 nan 8.190 nan 0.000 0.436 330 D N 2.070 122.518 120.400 0.079 0.000 2.490 330 D HA 0.301 4.936 4.640 -0.008 0.000 0.244 330 D C 0.310 176.668 176.300 0.097 0.000 0.979 330 D CA 1.045 55.092 54.000 0.078 0.000 0.924 330 D CB 0.692 41.522 40.800 0.051 0.000 1.075 330 D HN 0.398 nan 8.370 nan 0.000 0.488 331 I N 0.454 121.077 120.570 0.088 0.000 2.433 331 I HA 0.228 4.393 4.170 -0.008 0.000 0.292 331 I C -1.182 175.015 176.117 0.133 0.000 1.001 331 I CA -0.998 60.365 61.300 0.105 0.000 1.119 331 I CB 2.161 40.195 38.000 0.058 0.000 1.289 331 I HN -0.158 nan 8.210 nan 0.000 0.438 332 Y N 6.796 127.122 120.300 0.043 0.000 2.335 332 Y HA 0.412 4.958 4.550 -0.008 0.000 0.338 332 Y C -0.791 175.118 175.900 0.015 0.000 0.977 332 Y CA -0.832 57.281 58.100 0.021 0.000 1.114 332 Y CB 1.418 39.929 38.460 0.084 0.000 1.182 332 Y HN 0.346 nan 8.280 nan 0.000 0.463 333 L N 8.543 129.570 121.223 -0.327 0.000 2.302 333 L HA 0.375 4.710 4.340 -0.008 0.000 0.285 333 L C -1.029 175.708 176.870 -0.223 0.000 1.090 333 L CA -0.313 54.403 54.840 -0.208 0.000 0.866 333 L CB -0.203 41.705 42.059 -0.253 0.000 1.244 333 L HN 0.454 nan 8.230 nan 0.000 0.435 334 V N 4.594 124.511 119.914 0.006 0.000 2.649 334 V HA 0.741 4.857 4.120 -0.008 0.000 0.292 334 V C 0.454 176.547 176.094 -0.001 0.000 1.055 334 V CA -0.312 61.996 62.300 0.013 0.000 1.023 334 V CB 1.185 32.998 31.823 -0.018 0.000 0.992 334 V HN 0.939 nan 8.190 nan 0.000 0.480 335 A N 3.808 126.583 122.820 -0.075 0.000 2.513 335 A HA 0.802 5.118 4.320 -0.008 0.000 0.296 335 A C -0.654 176.813 177.584 -0.196 0.000 1.052 335 A CA -0.451 51.547 52.037 -0.066 0.000 0.714 335 A CB 1.813 20.769 19.000 -0.073 0.000 1.279 335 A HN 0.729 nan 8.150 nan 0.000 0.397 336 S N -0.159 115.400 115.700 -0.236 0.000 2.607 336 S HA 0.995 5.461 4.470 -0.008 0.000 0.273 336 S C -0.045 174.458 174.600 -0.162 0.000 1.148 336 S CA -0.030 57.962 58.200 -0.346 0.000 0.833 336 S CB 1.779 64.474 63.200 -0.842 0.000 1.130 336 S HN 2.672 nan 8.310 nan 0.000 0.470 337 G N 0.260 108.983 108.800 -0.128 0.000 2.497 337 G HA2 0.458 4.414 3.960 -0.008 0.000 0.686 337 G HA3 0.458 4.414 3.960 -0.008 0.000 0.686 337 G C -0.439 174.442 174.900 -0.032 0.000 1.288 337 G CA -0.516 44.556 45.100 -0.046 0.000 0.899 337 G HN 1.434 nan 8.290 nan 0.000 0.608 338 A N 0.523 123.335 122.820 -0.014 0.000 2.522 338 A HA 0.518 4.833 4.320 -0.008 0.000 0.256 338 A C 1.131 178.711 177.584 -0.008 0.000 1.086 338 A CA 1.470 53.501 52.037 -0.011 0.000 0.763 338 A CB -0.286 18.712 19.000 -0.003 0.000 1.024 338 A HN 1.921 nan 8.150 nan 0.000 0.502 339 D N 1.104 121.497 120.400 -0.011 0.000 3.012 339 D HA -0.182 4.453 4.640 -0.008 0.000 0.222 339 D C 1.263 177.558 176.300 -0.007 0.000 1.167 339 D CA 2.046 56.041 54.000 -0.008 0.000 0.854 339 D CB -1.834 38.964 40.800 -0.004 0.000 1.107 339 D HN 0.873 nan 8.370 nan 0.000 0.421 340 T N -4.063 110.484 114.554 -0.012 0.000 2.985 340 T HA -0.112 4.233 4.350 -0.008 0.000 0.266 340 T C 1.703 176.395 174.700 -0.014 0.000 1.076 340 T CA 0.643 62.737 62.100 -0.010 0.000 1.135 340 T CB 0.155 69.015 68.868 -0.013 0.000 0.890 340 T HN 0.072 nan 8.240 nan 0.000 0.480 341 Q N 1.174 120.966 119.800 -0.014 0.000 2.135 341 Q HA -0.044 4.292 4.340 -0.008 0.000 0.204 341 Q C 2.633 178.634 176.000 0.002 0.000 0.981 341 Q CA 1.344 57.144 55.803 -0.005 0.000 0.856 341 Q CB -0.610 28.137 28.738 0.015 0.000 0.902 341 Q HN 0.542 nan 8.270 nan 0.000 0.425 342 S N 0.197 115.897 115.700 -0.000 0.000 2.399 342 S HA -0.104 4.362 4.470 -0.008 0.000 0.231 342 S C 1.842 176.439 174.600 -0.005 0.000 1.022 342 S CA 0.915 59.115 58.200 -0.000 0.000 0.983 342 S CB -0.044 63.155 63.200 -0.003 0.000 0.803 342 S HN 0.498 nan 8.310 nan 0.000 0.480 343 A N 1.384 124.200 122.820 -0.007 0.000 1.873 343 A HA 0.156 4.471 4.320 -0.008 0.000 0.215 343 A C 2.356 179.931 177.584 -0.016 0.000 1.186 343 A CA 1.671 53.703 52.037 -0.008 0.000 0.616 343 A CB -1.198 17.799 19.000 -0.004 0.000 0.823 343 A HN 0.527 nan 8.150 nan 0.000 0.442 344 A N -0.545 122.260 122.820 -0.024 0.000 1.865 344 A HA -0.200 4.116 4.320 -0.008 0.000 0.217 344 A C 2.302 179.854 177.584 -0.053 0.000 1.191 344 A CA 2.049 54.059 52.037 -0.045 0.000 0.623 344 A CB -0.580 18.378 19.000 -0.069 0.000 0.826 344 A HN 0.525 nan 8.150 nan 0.000 0.444 345 M N -0.869 118.711 119.600 -0.034 0.000 2.175 345 M HA -0.125 4.350 4.480 -0.008 0.000 0.264 345 M C 2.485 178.772 176.300 -0.021 0.000 1.063 345 M CA 1.260 56.547 55.300 -0.021 0.000 1.119 345 M CB -0.311 32.302 32.600 0.022 0.000 1.377 345 M HN 0.518 nan 8.290 nan 0.000 0.415 346 A N 0.195 123.006 122.820 -0.016 0.000 1.898 346 A HA -0.167 4.148 4.320 -0.008 0.000 0.216 346 A C 2.013 179.586 177.584 -0.018 0.000 1.181 346 A CA 1.301 53.329 52.037 -0.014 0.000 0.620 346 A CB -0.791 18.203 19.000 -0.010 0.000 0.819 346 A HN 0.441 nan 8.150 nan 0.000 0.442 347 L N -0.029 121.181 121.223 -0.022 0.000 2.012 347 L HA -0.093 4.242 4.340 -0.008 0.000 0.210 347 L C 2.674 179.527 176.870 -0.029 0.000 1.073 347 L CA 2.323 57.149 54.840 -0.023 0.000 0.748 347 L CB -0.989 41.056 42.059 -0.022 0.000 0.891 347 L HN 0.350 nan 8.230 nan 0.000 0.431 348 A N -0.839 121.955 122.820 -0.043 0.000 1.908 348 A HA -0.209 4.107 4.320 -0.008 0.000 0.218 348 A C 2.142 179.703 177.584 -0.038 0.000 1.181 348 A CA 1.829 53.834 52.037 -0.053 0.000 0.627 348 A CB -0.625 18.325 19.000 -0.083 0.000 0.818 348 A HN 0.572 nan 8.150 nan 0.000 0.445 349 E N -0.603 119.580 120.200 -0.029 0.000 2.106 349 E HA -0.167 4.179 4.350 -0.008 0.000 0.192 349 E C 2.194 178.785 176.600 -0.016 0.000 0.984 349 E CA 0.753 57.140 56.400 -0.021 0.000 0.806 349 E CB -0.355 29.336 29.700 -0.015 0.000 0.750 349 E HN 0.581 nan 8.360 nan 0.000 0.458 350 R N 0.878 121.369 120.500 -0.015 0.000 2.066 350 R HA -0.048 4.287 4.340 -0.008 0.000 0.232 350 R C 2.502 178.797 176.300 -0.009 0.000 1.131 350 R CA 0.726 56.820 56.100 -0.011 0.000 0.955 350 R CB -0.401 29.892 30.300 -0.010 0.000 0.851 350 R HN 0.167 nan 8.270 nan 0.000 0.432 351 L N 0.220 121.436 121.223 -0.012 0.000 2.265 351 L HA -0.130 4.205 4.340 -0.008 0.000 0.215 351 L C 2.673 179.538 176.870 -0.008 0.000 1.117 351 L CA 1.198 56.033 54.840 -0.008 0.000 0.782 351 L CB -0.291 41.762 42.059 -0.011 0.000 0.914 351 L HN 0.153 nan 8.230 nan 0.000 0.441 352 R N -0.254 120.238 120.500 -0.013 0.000 2.090 352 R HA -0.113 4.222 4.340 -0.008 0.000 0.228 352 R C 1.899 178.195 176.300 -0.006 0.000 1.110 352 R CA 1.226 57.319 56.100 -0.012 0.000 0.973 352 R CB -0.176 30.114 30.300 -0.017 0.000 0.869 352 R HN 0.361 nan 8.270 nan 0.000 0.440 353 D N 0.558 120.955 120.400 -0.005 0.000 2.117 353 D HA -0.154 4.482 4.640 -0.008 0.000 0.197 353 D C 1.570 177.871 176.300 0.001 0.000 0.987 353 D CA 1.286 55.285 54.000 -0.002 0.000 0.829 353 D CB 0.012 40.810 40.800 -0.002 0.000 0.961 353 D HN 0.376 nan 8.370 nan 0.000 0.460 354 E N -0.074 120.127 120.200 0.002 0.000 2.158 354 E HA 0.016 4.361 4.350 -0.008 0.000 0.191 354 E C 0.535 177.140 176.600 0.008 0.000 0.982 354 E CA 0.377 56.781 56.400 0.005 0.000 0.823 354 E CB 0.344 30.047 29.700 0.006 0.000 0.766 354 E HN 0.219 nan 8.360 nan 0.000 0.468 355 L N 2.978 124.205 121.223 0.007 0.000 2.445 355 L HA 0.303 4.639 4.340 -0.008 0.000 0.252 355 L C -2.375 174.499 176.870 0.007 0.000 1.105 355 L CA -1.967 52.878 54.840 0.009 0.000 0.943 355 L CB 0.950 43.016 42.059 0.011 0.000 1.277 355 L HN -0.192 nan 8.230 nan 0.000 0.465 356 P HA 0.033 nan 4.420 nan 0.000 0.263 356 P C 0.862 178.166 177.300 0.008 0.000 1.195 356 P CA 0.711 63.815 63.100 0.007 0.000 0.762 356 P CB 1.066 32.770 31.700 0.008 0.000 0.799 357 G N 1.767 110.571 108.800 0.006 0.000 2.182 357 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.248 357 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.248 357 G C -0.147 174.758 174.900 0.009 0.000 1.042 357 G CA -0.291 44.814 45.100 0.008 0.000 0.775 357 G HN 0.517 nan 8.290 nan 0.000 0.501 358 V N -0.014 119.904 119.914 0.006 0.000 2.394 358 V HA 0.447 4.563 4.120 -0.008 0.000 0.282 358 V C 0.483 176.579 176.094 0.002 0.000 1.031 358 V CA -0.858 61.447 62.300 0.009 0.000 0.881 358 V CB 1.716 33.545 31.823 0.010 0.000 0.982 358 V HN 0.324 nan 8.190 nan 0.000 0.451 359 K N 5.364 125.768 120.400 0.007 0.000 2.278 359 K HA 0.427 4.742 4.320 -0.008 0.000 0.289 359 K C -0.633 175.959 176.600 -0.014 0.000 1.080 359 K CA 0.337 56.621 56.287 -0.004 0.000 0.934 359 K CB 0.450 32.956 32.500 0.009 0.000 1.093 359 K HN 0.553 nan 8.250 nan 0.000 0.459 360 L N 3.902 125.100 121.223 -0.042 0.000 2.341 360 L HA 0.547 4.883 4.340 -0.008 0.000 0.278 360 L C -1.220 175.568 176.870 -0.136 0.000 1.005 360 L CA -0.803 53.997 54.840 -0.066 0.000 0.818 360 L CB 1.251 43.275 42.059 -0.058 0.000 1.259 360 L HN 0.656 nan 8.230 nan 0.000 0.418 361 M N 3.997 123.471 119.600 -0.210 0.000 2.253 361 M HA 0.397 4.873 4.480 -0.008 0.000 0.314 361 M C -0.979 174.970 176.300 -0.585 0.000 1.019 361 M CA -0.313 54.772 55.300 -0.358 0.000 0.932 361 M CB 1.876 34.235 32.600 -0.402 0.000 1.606 361 M HN 0.527 nan 8.290 nan 0.000 0.430 362 T N 3.687 117.921 114.554 -0.533 0.000 2.729 362 T HA 0.192 4.538 4.350 -0.008 0.000 0.296 362 T C -0.101 174.096 174.700 -0.838 0.000 0.928 362 T CA -0.371 61.344 62.100 -0.642 0.000 1.045 362 T CB -0.045 68.499 68.868 -0.540 0.000 0.902 362 T HN 0.725 nan 8.240 nan 0.000 0.500 363 N N 2.994 121.221 118.700 -0.790 0.000 2.407 363 N HA -0.041 4.694 4.740 -0.008 0.000 0.250 363 N C -0.523 174.735 175.510 -0.420 0.000 1.236 363 N CA 0.652 53.429 53.050 -0.455 0.000 0.879 363 N CB 0.321 38.686 38.487 -0.203 0.000 1.088 363 N HN 0.546 nan 8.380 nan 0.000 0.450 364 H N 1.025 120.066 119.070 -0.049 0.000 2.928 364 H HA 0.416 4.967 4.556 -0.008 0.000 0.371 364 H C 0.567 175.887 175.328 -0.012 0.000 1.186 364 H CA -0.119 55.904 56.048 -0.042 0.000 1.134 364 H CB 1.864 31.600 29.762 -0.043 0.000 1.824 364 H HN 0.784 nan 8.280 nan 0.000 0.554 365 G N 0.844 109.718 108.800 0.125 0.000 2.160 365 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.244 365 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.244 365 G C 0.813 175.727 174.900 0.024 0.000 1.022 365 G CA 0.860 45.995 45.100 0.058 0.000 0.741 365 G HN 1.377 nan 8.290 nan 0.000 0.508 366 G N -0.853 107.948 108.800 0.002 0.000 2.575 366 G HA2 0.442 4.397 3.960 -0.008 0.000 0.267 366 G HA3 0.442 4.397 3.960 -0.008 0.000 0.267 366 G C 1.324 176.196 174.900 -0.047 0.000 1.264 366 G CA 1.486 46.561 45.100 -0.043 0.000 0.935 366 G HN 2.825 nan 8.290 nan 0.000 0.568 367 G N -1.603 107.157 108.800 -0.067 0.000 2.742 367 G HA2 0.451 4.406 3.960 -0.008 0.000 0.686 367 G HA3 0.451 4.406 3.960 -0.008 0.000 0.686 367 G C -0.387 174.435 174.900 -0.130 0.000 1.220 367 G CA 0.484 45.547 45.100 -0.062 0.000 0.783 367 G HN 2.535 nan 8.290 nan 0.000 0.646 368 N N 0.151 118.793 118.700 -0.096 0.000 2.381 368 N HA 0.569 5.304 4.740 -0.008 0.000 0.254 368 N C 1.213 176.654 175.510 -0.115 0.000 1.264 368 N CA -0.577 52.393 53.050 -0.134 0.000 0.942 368 N CB 0.266 38.743 38.487 -0.017 0.000 1.190 368 N HN 0.307 nan 8.380 nan 0.000 0.495 369 F N -0.742 119.185 119.950 -0.039 0.000 2.154 369 F HA -0.143 4.380 4.527 -0.007 0.000 0.301 369 F C 2.349 178.131 175.800 -0.031 0.000 1.087 369 F CA 1.777 59.706 58.000 -0.118 0.000 1.274 369 F CB -0.469 38.549 39.000 0.030 0.000 1.009 369 F HN 0.673 nan 8.300 nan 0.000 0.485 370 K N 0.814 121.380 120.400 0.277 0.000 2.057 370 K HA -0.187 4.129 4.320 -0.008 0.000 0.207 370 K C 1.927 178.621 176.600 0.156 0.000 1.049 370 K CA 1.534 57.976 56.287 0.258 0.000 0.931 370 K CB -0.075 32.530 32.500 0.175 0.000 0.714 370 K HN 0.147 nan 8.250 nan 0.000 0.440 371 K N 0.445 120.889 120.400 0.073 0.000 2.002 371 K HA -0.162 4.154 4.320 -0.008 0.000 0.209 371 K C 2.377 178.983 176.600 0.010 0.000 1.048 371 K CA 1.863 58.171 56.287 0.034 0.000 0.930 371 K CB -0.195 32.313 32.500 0.015 0.000 0.714 371 K HN 0.302 nan 8.250 nan 0.000 0.438 372 Q N 0.027 119.804 119.800 -0.038 0.000 2.135 372 Q HA -0.158 4.177 4.340 -0.008 0.000 0.204 372 Q C 2.070 177.976 176.000 -0.158 0.000 0.981 372 Q CA 1.437 57.200 55.803 -0.067 0.000 0.856 372 Q CB -0.216 28.443 28.738 -0.131 0.000 0.902 372 Q HN 0.236 nan 8.270 nan 0.000 0.425 373 F N 0.578 120.564 119.950 0.060 0.000 2.186 373 F HA -0.080 4.442 4.527 -0.008 0.000 0.299 373 F C 2.425 178.182 175.800 -0.071 0.000 1.090 373 F CA 0.874 58.876 58.000 0.004 0.000 1.307 373 F CB -0.820 38.209 39.000 0.048 0.000 1.019 373 F HN 0.037 nan 8.300 nan 0.000 0.489 374 A N 0.192 123.082 122.820 0.117 0.000 1.933 374 A HA -0.171 4.144 4.320 -0.008 0.000 0.218 374 A C 2.368 179.905 177.584 -0.077 0.000 1.175 374 A CA 1.330 53.379 52.037 0.020 0.000 0.628 374 A CB -0.575 18.436 19.000 0.018 0.000 0.814 374 A HN 0.295 nan 8.150 nan 0.000 0.444 375 R N -0.464 119.965 120.500 -0.118 0.000 2.081 375 R HA -0.086 4.250 4.340 -0.008 0.000 0.235 375 R C 2.455 178.567 176.300 -0.315 0.000 1.131 375 R CA 1.175 57.172 56.100 -0.171 0.000 0.960 375 R CB -0.531 29.756 30.300 -0.022 0.000 0.856 375 R HN 0.504 nan 8.270 nan 0.000 0.436 376 A N 1.746 124.223 122.820 -0.573 0.000 1.940 376 A HA -0.201 4.115 4.320 -0.008 0.000 0.219 376 A C 1.486 179.025 177.584 -0.076 0.000 1.176 376 A CA 1.837 53.595 52.037 -0.466 0.000 0.631 376 A CB -0.317 18.540 19.000 -0.238 0.000 0.814 376 A HN 0.185 nan 8.150 nan 0.000 0.446 377 D N -0.446 119.914 120.400 -0.065 0.000 2.117 377 D HA -0.131 4.504 4.640 -0.008 0.000 0.198 377 D C 1.864 178.113 176.300 -0.085 0.000 0.982 377 D CA 1.439 55.416 54.000 -0.037 0.000 0.828 377 D CB -0.323 40.457 40.800 -0.034 0.000 0.967 377 D HN 0.612 nan 8.370 nan 0.000 0.464 378 K N 0.020 120.301 120.400 -0.198 0.000 2.074 378 K HA -0.175 4.140 4.320 -0.008 0.000 0.209 378 K C 1.755 178.136 176.600 -0.365 0.000 1.048 378 K CA 1.258 57.328 56.287 -0.360 0.000 0.926 378 K CB -0.238 31.907 32.500 -0.592 0.000 0.713 378 K HN 0.208 nan 8.250 nan 0.000 0.444 379 W N -0.097 121.187 121.300 -0.025 0.000 2.905 379 W HA 0.182 4.837 4.660 -0.008 0.000 0.251 379 W C 1.017 177.552 176.519 0.027 0.000 1.305 379 W CA 0.342 57.700 57.345 0.021 0.000 1.465 379 W CB 0.287 29.786 29.460 0.065 0.000 1.122 379 W HN 0.406 nan 8.180 nan 0.000 0.659 380 G N 0.535 109.436 108.800 0.167 0.000 2.171 380 G HA2 -0.097 3.858 3.960 -0.008 0.000 0.238 380 G HA3 -0.097 3.858 3.960 -0.008 0.000 0.238 380 G C 0.210 175.191 174.900 0.135 0.000 1.039 380 G CA -0.405 44.766 45.100 0.118 0.000 0.759 380 G HN 0.469 nan 8.290 nan 0.000 0.501 381 A N -0.558 122.359 122.820 0.162 0.000 2.407 381 A HA 0.715 5.031 4.320 -0.008 0.000 0.248 381 A C 1.321 178.971 177.584 0.111 0.000 1.082 381 A CA 0.603 52.735 52.037 0.159 0.000 0.785 381 A CB 0.333 19.462 19.000 0.215 0.000 1.020 381 A HN 0.493 nan 8.150 nan 0.000 0.489 382 R N 0.688 121.245 120.500 0.096 0.000 2.206 382 R HA 0.202 4.538 4.340 -0.008 0.000 0.198 382 R C -0.542 175.802 176.300 0.074 0.000 0.986 382 R CA 0.540 56.681 56.100 0.069 0.000 1.029 382 R CB 0.324 30.655 30.300 0.053 0.000 0.966 382 R HN 0.502 nan 8.270 nan 0.000 0.487 383 V N 0.552 120.525 119.914 0.100 0.000 2.789 383 V HA 0.593 4.708 4.120 -0.008 0.000 0.311 383 V C -0.922 175.270 176.094 0.163 0.000 1.073 383 V CA -1.075 61.288 62.300 0.106 0.000 0.921 383 V CB 1.820 33.694 31.823 0.085 0.000 1.009 383 V HN 0.146 nan 8.190 nan 0.000 0.426 384 A N 3.755 126.694 122.820 0.198 0.000 2.331 384 A HA 0.847 5.162 4.320 -0.008 0.000 0.320 384 A C -0.874 176.847 177.584 0.228 0.000 1.138 384 A CA -0.543 51.669 52.037 0.292 0.000 0.790 384 A CB 1.536 20.836 19.000 0.500 0.000 1.206 384 A HN 0.660 nan 8.150 nan 0.000 0.470 385 V N 3.241 123.259 119.914 0.173 0.000 2.407 385 V HA 0.421 4.537 4.120 -0.008 0.000 0.278 385 V C -0.042 176.133 176.094 0.136 0.000 1.037 385 V CA -0.314 62.058 62.300 0.120 0.000 0.900 385 V CB 1.324 33.184 31.823 0.062 0.000 0.983 385 V HN 0.657 nan 8.190 nan 0.000 0.459 386 V N 6.224 126.226 119.914 0.147 0.000 2.667 386 V HA 0.677 4.792 4.120 -0.008 0.000 0.308 386 V C -0.689 175.489 176.094 0.140 0.000 1.048 386 V CA -0.664 61.744 62.300 0.180 0.000 0.928 386 V CB 1.816 33.772 31.823 0.220 0.000 1.004 386 V HN 0.795 nan 8.190 nan 0.000 0.444 387 L N 2.414 123.740 121.223 0.171 0.000 2.580 387 L HA 0.975 5.311 4.340 -0.008 0.000 0.266 387 L C -0.263 176.709 176.870 0.170 0.000 0.955 387 L CA -0.086 54.832 54.840 0.130 0.000 0.886 387 L CB 1.165 43.260 42.059 0.061 0.000 1.263 387 L HN 0.621 nan 8.230 nan 0.000 0.406 388 G N 1.108 110.024 108.800 0.194 0.000 2.753 388 G HA2 0.485 4.441 3.960 -0.008 0.000 0.285 388 G HA3 0.485 4.441 3.960 -0.008 0.000 0.285 388 G C 0.148 175.107 174.900 0.098 0.000 1.344 388 G CA 0.194 45.410 45.100 0.192 0.000 1.050 388 G HN 0.788 nan 8.290 nan 0.000 0.532 389 E N -0.009 120.238 120.200 0.078 0.000 2.085 389 E HA -0.129 4.216 4.350 -0.008 0.000 0.194 389 E C 2.445 179.071 176.600 0.043 0.000 0.994 389 E CA 2.148 58.576 56.400 0.047 0.000 0.801 389 E CB -0.561 29.162 29.700 0.038 0.000 0.743 389 E HN 0.276 nan 8.360 nan 0.000 0.453 390 S N 0.498 116.229 115.700 0.050 0.000 2.359 390 S HA -0.196 4.270 4.470 -0.008 0.000 0.223 390 S C 1.803 176.421 174.600 0.031 0.000 1.039 390 S CA 1.547 59.769 58.200 0.037 0.000 1.042 390 S CB -0.448 62.774 63.200 0.037 0.000 0.915 390 S HN 0.319 nan 8.310 nan 0.000 0.439 391 E N 0.746 120.969 120.200 0.039 0.000 2.110 391 E HA -0.069 4.277 4.350 -0.008 0.000 0.193 391 E C 2.108 178.721 176.600 0.022 0.000 0.988 391 E CA 0.684 57.101 56.400 0.029 0.000 0.804 391 E CB -0.522 29.202 29.700 0.040 0.000 0.745 391 E HN 0.279 nan 8.360 nan 0.000 0.458 392 V N 0.629 120.558 119.914 0.026 0.000 2.343 392 V HA -0.254 3.862 4.120 -0.008 0.000 0.247 392 V C 2.149 178.250 176.094 0.012 0.000 1.051 392 V CA 1.864 64.174 62.300 0.017 0.000 1.036 392 V CB -0.751 31.083 31.823 0.019 0.000 0.654 392 V HN 0.354 nan 8.190 nan 0.000 0.451 393 A N 0.141 122.969 122.820 0.014 0.000 1.929 393 A HA -0.133 4.183 4.320 -0.008 0.000 0.216 393 A C 1.876 179.465 177.584 0.008 0.000 1.176 393 A CA 1.529 53.573 52.037 0.010 0.000 0.628 393 A CB -0.488 18.519 19.000 0.012 0.000 0.816 393 A HN 0.575 nan 8.150 nan 0.000 0.444 394 N N -0.354 118.351 118.700 0.009 0.000 2.461 394 N HA 0.099 4.834 4.740 -0.008 0.000 0.188 394 N C 1.093 176.604 175.510 0.001 0.000 1.134 394 N CA 0.962 54.015 53.050 0.005 0.000 0.878 394 N CB 0.111 38.602 38.487 0.006 0.000 0.972 394 N HN 0.624 nan 8.380 nan 0.000 0.456 395 G N 0.975 109.776 108.800 0.001 0.000 2.179 395 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.257 395 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.257 395 G C 0.383 175.278 174.900 -0.009 0.000 1.010 395 G CA 1.131 46.228 45.100 -0.004 0.000 0.736 395 G HN 0.507 nan 8.290 nan 0.000 0.513 396 T N -2.865 111.686 114.554 -0.005 0.000 2.922 396 T HA 0.933 5.278 4.350 -0.008 0.000 0.281 396 T C -0.062 174.636 174.700 -0.003 0.000 1.005 396 T CA 0.073 62.167 62.100 -0.011 0.000 0.982 396 T CB 2.561 71.425 68.868 -0.007 0.000 1.158 396 T HN 1.819 nan 8.240 nan 0.000 0.566 397 A N 0.438 123.253 122.820 -0.007 0.000 2.488 397 A HA 0.653 4.968 4.320 -0.008 0.000 0.298 397 A C -0.881 176.711 177.584 0.014 0.000 1.044 397 A CA -0.780 51.263 52.037 0.009 0.000 0.693 397 A CB 1.674 20.675 19.000 0.001 0.000 1.272 397 A HN 0.789 nan 8.150 nan 0.000 0.402 398 V N 2.604 122.540 119.914 0.037 0.000 2.406 398 V HA 0.322 4.437 4.120 -0.008 0.000 0.272 398 V C -0.088 176.042 176.094 0.060 0.000 1.043 398 V CA -0.247 62.076 62.300 0.039 0.000 0.915 398 V CB 1.359 33.204 31.823 0.036 0.000 0.988 398 V HN 0.624 nan 8.190 nan 0.000 0.466 399 V N 6.129 126.077 119.914 0.057 0.000 2.350 399 V HA 0.368 4.483 4.120 -0.008 0.000 0.276 399 V C 0.124 176.257 176.094 0.066 0.000 1.028 399 V CA -0.644 61.701 62.300 0.074 0.000 0.860 399 V CB 1.329 33.203 31.823 0.086 0.000 0.990 399 V HN 0.843 nan 8.190 nan 0.000 0.453 400 K N 3.814 124.260 120.400 0.077 0.000 2.339 400 K HA 0.290 4.605 4.320 -0.008 0.000 0.264 400 K C -0.485 176.133 176.600 0.030 0.000 0.986 400 K CA -0.596 55.711 56.287 0.034 0.000 0.866 400 K CB 0.962 33.470 32.500 0.014 0.000 1.103 400 K HN 0.661 nan 8.250 nan 0.000 0.441 401 D N 5.794 126.198 120.400 0.008 0.000 2.344 401 D HA 0.031 4.666 4.640 -0.008 0.000 0.253 401 D C 0.999 177.290 176.300 -0.014 0.000 1.255 401 D CA -0.022 53.983 54.000 0.009 0.000 0.894 401 D CB 0.736 41.538 40.800 0.002 0.000 1.067 401 D HN 0.649 nan 8.370 nan 0.000 0.492 402 L N 3.522 124.746 121.223 0.001 0.000 2.275 402 L HA -0.097 4.238 4.340 -0.008 0.000 0.215 402 L C 2.389 179.244 176.870 -0.024 0.000 1.119 402 L CA 0.641 55.469 54.840 -0.020 0.000 0.790 402 L CB -0.132 41.941 42.059 0.022 0.000 0.919 402 L HN 0.286 nan 8.230 nan 0.000 0.443 403 R N -0.097 120.397 120.500 -0.009 0.000 2.115 403 R HA -0.089 4.246 4.340 -0.008 0.000 0.230 403 R C 2.225 178.511 176.300 -0.023 0.000 1.111 403 R CA 1.644 57.737 56.100 -0.012 0.000 0.976 403 R CB -0.100 30.198 30.300 -0.004 0.000 0.870 403 R HN 0.440 nan 8.270 nan 0.000 0.445 404 S N -2.734 112.949 115.700 -0.029 0.000 2.604 404 S HA 0.279 4.744 4.470 -0.008 0.000 0.235 404 S C 1.345 175.916 174.600 -0.047 0.000 1.043 404 S CA 0.122 58.303 58.200 -0.033 0.000 0.997 404 S CB 1.481 64.666 63.200 -0.025 0.000 0.956 404 S HN 0.418 nan 8.310 nan 0.000 0.535 405 G N 1.534 110.296 108.800 -0.063 0.000 2.217 405 G HA2 -0.257 3.699 3.960 -0.008 0.000 0.246 405 G HA3 -0.257 3.699 3.960 -0.008 0.000 0.246 405 G C -0.266 174.590 174.900 -0.073 0.000 0.990 405 G CA 0.021 45.067 45.100 -0.090 0.000 0.627 405 G HN 0.590 nan 8.290 nan 0.000 0.522 406 E N 1.338 121.511 120.200 -0.046 0.000 2.292 406 E HA 0.396 4.741 4.350 -0.008 0.000 0.265 406 E C 0.413 176.998 176.600 -0.024 0.000 1.093 406 E CA 0.291 56.672 56.400 -0.032 0.000 0.922 406 E CB 0.305 29.992 29.700 -0.020 0.000 1.001 406 E HN 0.653 nan 8.360 nan 0.000 0.444 407 Q N 1.250 121.033 119.800 -0.027 0.000 2.333 407 Q HA 0.460 4.795 4.340 -0.008 0.000 0.267 407 Q C -0.848 175.154 176.000 0.004 0.000 1.012 407 Q CA -0.919 54.877 55.803 -0.013 0.000 0.824 407 Q CB 1.651 30.366 28.738 -0.038 0.000 1.290 407 Q HN 0.308 nan 8.270 nan 0.000 0.449 408 T N -0.648 113.923 114.554 0.027 0.000 2.876 408 T HA 0.851 5.196 4.350 -0.008 0.000 0.289 408 T C -0.420 174.299 174.700 0.032 0.000 1.014 408 T CA -0.773 61.349 62.100 0.037 0.000 0.986 408 T CB 1.636 70.547 68.868 0.071 0.000 1.021 408 T HN 0.830 nan 8.240 nan 0.000 0.458 409 A N 2.599 125.429 122.820 0.017 0.000 2.354 409 A HA 0.661 4.977 4.320 -0.008 0.000 0.281 409 A C -0.044 177.529 177.584 -0.018 0.000 1.174 409 A CA -0.564 51.475 52.037 0.002 0.000 0.828 409 A CB -0.014 18.985 19.000 -0.001 0.000 1.099 409 A HN 0.847 nan 8.150 nan 0.000 0.516 410 V N 1.888 121.769 119.914 -0.056 0.000 2.815 410 V HA 0.664 4.780 4.120 -0.008 0.000 0.314 410 V C 0.797 176.821 176.094 -0.116 0.000 1.064 410 V CA -0.530 61.681 62.300 -0.149 0.000 0.952 410 V CB 1.696 33.327 31.823 -0.321 0.000 1.020 410 V HN 1.165 nan 8.190 nan 0.000 0.439 411 A N 2.050 124.797 122.820 -0.122 0.000 2.462 411 A HA 0.232 4.548 4.320 -0.008 0.000 0.243 411 A C 1.067 178.600 177.584 -0.086 0.000 1.076 411 A CA 0.008 51.998 52.037 -0.079 0.000 0.773 411 A CB 0.110 19.073 19.000 -0.062 0.000 1.010 411 A HN 0.968 nan 8.150 nan 0.000 0.493 412 Q N 0.829 120.597 119.800 -0.052 0.000 2.152 412 Q HA -0.247 4.089 4.340 -0.008 0.000 0.206 412 Q C 0.834 176.808 176.000 -0.043 0.000 0.985 412 Q CA 2.303 58.081 55.803 -0.042 0.000 0.863 412 Q CB -0.200 28.523 28.738 -0.025 0.000 0.904 412 Q HN 0.928 nan 8.270 nan 0.000 0.422 413 D N -0.555 119.821 120.400 -0.039 0.000 2.263 413 D HA -0.088 4.547 4.640 -0.008 0.000 0.208 413 D C 1.255 177.533 176.300 -0.037 0.000 0.971 413 D CA 1.033 55.016 54.000 -0.029 0.000 0.867 413 D CB 0.062 40.849 40.800 -0.022 0.000 0.929 413 D HN 0.002 nan 8.370 nan 0.000 0.492 414 S N -0.597 115.057 115.700 -0.078 0.000 2.539 414 S HA 0.034 4.500 4.470 -0.008 0.000 0.221 414 S C 2.056 176.563 174.600 -0.154 0.000 0.987 414 S CA -0.091 58.046 58.200 -0.105 0.000 0.929 414 S CB 0.552 63.650 63.200 -0.170 0.000 0.832 414 S HN 0.281 nan 8.310 nan 0.000 0.492 415 V N 0.651 120.492 119.914 -0.122 0.000 2.407 415 V HA -0.072 4.043 4.120 -0.008 0.000 0.248 415 V C 2.421 178.527 176.094 0.020 0.000 1.055 415 V CA 1.528 63.783 62.300 -0.074 0.000 1.049 415 V CB -1.610 30.189 31.823 -0.040 0.000 0.662 415 V HN 0.392 nan 8.190 nan 0.000 0.455 416 A N 1.228 124.060 122.820 0.020 0.000 1.851 416 A HA -0.090 4.226 4.320 -0.008 0.000 0.216 416 A C 2.563 180.187 177.584 0.066 0.000 1.195 416 A CA 3.042 55.101 52.037 0.037 0.000 0.622 416 A CB -1.354 17.660 19.000 0.024 0.000 0.831 416 A HN 0.974 nan 8.150 nan 0.000 0.444 417 A N -1.217 121.654 122.820 0.085 0.000 1.917 417 A HA -0.251 4.065 4.320 -0.008 0.000 0.219 417 A C 2.002 179.679 177.584 0.156 0.000 1.182 417 A CA 1.737 53.841 52.037 0.112 0.000 0.633 417 A CB -1.119 17.960 19.000 0.133 0.000 0.819 417 A HN 0.773 nan 8.150 nan 0.000 0.448 418 H N -0.850 118.225 119.070 0.008 0.000 2.423 418 H HA -0.011 4.541 4.556 -0.008 0.000 0.297 418 H C 1.925 177.260 175.328 0.012 0.000 1.075 418 H CA 1.281 57.334 56.048 0.009 0.000 1.342 418 H CB -0.013 29.755 29.762 0.011 0.000 1.395 418 H HN 0.425 nan 8.280 nan 0.000 0.530 419 L N 0.111 121.412 121.223 0.129 0.000 2.072 419 L HA -0.111 4.224 4.340 -0.008 0.000 0.205 419 L C 2.664 179.563 176.870 0.048 0.000 1.079 419 L CA 0.733 55.618 54.840 0.075 0.000 0.752 419 L CB -0.237 41.859 42.059 0.061 0.000 0.906 419 L HN 0.138 nan 8.230 nan 0.000 0.436 420 R N -0.349 120.177 120.500 0.044 0.000 2.091 420 R HA -0.150 4.185 4.340 -0.008 0.000 0.238 420 R C 2.267 178.575 176.300 0.013 0.000 1.136 420 R CA 1.965 58.081 56.100 0.026 0.000 0.959 420 R CB -0.926 29.388 30.300 0.024 0.000 0.856 420 R HN 0.353 nan 8.270 nan 0.000 0.437 421 T N 1.771 116.328 114.554 0.004 0.000 2.708 421 T HA -0.098 4.247 4.350 -0.008 0.000 0.266 421 T C 1.913 176.606 174.700 -0.011 0.000 1.037 421 T CA 1.124 63.213 62.100 -0.019 0.000 1.146 421 T CB -0.139 68.691 68.868 -0.064 0.000 0.865 421 T HN 0.146 nan 8.240 nan 0.000 0.435 422 L N -0.070 121.155 121.223 0.003 0.000 2.291 422 L HA 0.095 4.430 4.340 -0.008 0.000 0.214 422 L C 2.116 178.994 176.870 0.014 0.000 1.120 422 L CA 0.715 55.560 54.840 0.009 0.000 0.799 422 L CB -0.277 41.796 42.059 0.024 0.000 0.925 422 L HN 0.253 nan 8.230 nan 0.000 0.446 423 L N -1.753 119.480 121.223 0.017 0.000 2.269 423 L HA 0.351 4.686 4.340 -0.008 0.000 0.200 423 L C 1.001 177.877 176.870 0.011 0.000 1.069 423 L CA 0.476 55.327 54.840 0.018 0.000 0.804 423 L CB -0.060 42.013 42.059 0.024 0.000 0.987 423 L HN 0.251 nan 8.230 nan 0.000 0.468 424 G N 0.000 108.805 108.800 0.008 0.000 5.446 424 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 424 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 424 G CA 0.000 45.102 45.100 0.004 0.000 0.502 424 G HN 0.000 nan 8.290 nan 0.000 0.925