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 1tfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPNLK TLLSVGGWNY GSQRFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLW PGWRDKRHLT TLVKEMKAEF VREAQAGTEQ DATA SEQUENCE LLLSAAVTAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNEDASS RFSNADYAVS YMLRLGAPAN KLVMGIPTFG RSYTLASSKT DATA SEQUENCE DVGAPISGPG IPGRFTKWKG ILAYYEIcDF LHGATTHRFR DQQVPYATKG DATA SEQUENCE NQWVAYDDQE SVKNKARYLK NRQLAGAMVW ALDLDDFRGT FcGQNLTFPL DATA SEQUENCE TSAIKDVLAR V 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 1 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 1 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 2 K N 3.134 123.544 120.400 0.017 0.000 2.221 2 K HA 0.657 4.982 4.320 0.009 0.000 0.258 2 K C -1.582 174.993 176.600 -0.042 0.000 0.944 2 K CA -1.015 55.192 56.287 -0.134 0.000 0.823 2 K CB 2.497 34.838 32.500 -0.264 0.000 1.113 2 K HN 0.775 nan 8.250 nan 0.000 0.431 3 L N 5.070 126.259 121.223 -0.057 0.000 2.462 3 L HA 0.341 4.687 4.340 0.009 0.000 0.255 3 L C -1.335 175.527 176.870 -0.013 0.000 1.076 3 L CA -0.922 53.936 54.840 0.031 0.000 0.920 3 L CB 0.647 42.789 42.059 0.137 0.000 1.214 3 L HN 0.550 nan 8.230 nan 0.000 0.472 4 I N 2.872 123.394 120.570 -0.080 0.000 2.505 4 I HA 0.065 4.241 4.170 0.009 0.000 0.287 4 I C -0.027 176.117 176.117 0.044 0.000 1.104 4 I CA 0.431 61.691 61.300 -0.067 0.000 1.387 4 I CB 0.493 38.397 38.000 -0.159 0.000 1.404 4 I HN 0.445 nan 8.210 nan 0.000 0.528 5 c N 7.067 125.673 118.600 0.010 0.000 2.321 5 c HA 0.405 4.980 4.570 0.009 0.000 0.323 5 c C -0.012 174.075 174.090 -0.006 0.000 1.191 5 c CA -0.922 55.429 56.329 0.037 0.000 1.455 5 c CB -0.672 41.821 42.510 -0.027 0.000 2.083 5 c HN 0.503 nan 8.230 nan 0.000 0.442 6 Y N 1.611 121.875 120.300 -0.059 0.000 2.480 6 Y HA 0.293 4.848 4.550 0.009 0.000 0.338 6 Y C 0.157 175.852 175.900 -0.341 0.000 1.220 6 Y CA 0.607 58.580 58.100 -0.213 0.000 1.430 6 Y CB 0.294 38.525 38.460 -0.382 0.000 1.311 6 Y HN 0.681 nan 8.280 nan 0.000 0.575 7 Y N 2.088 122.161 120.300 -0.379 0.000 2.391 7 Y HA 0.432 4.987 4.550 0.009 0.000 0.341 7 Y C -0.553 174.855 175.900 -0.821 0.000 0.965 7 Y CA -1.343 56.434 58.100 -0.537 0.000 1.067 7 Y CB 1.222 39.440 38.460 -0.404 0.000 1.199 7 Y HN 0.641 nan 8.280 nan 0.000 0.450 8 T N 1.586 115.098 114.554 -1.738 0.000 2.799 8 T HA 0.234 4.590 4.350 0.009 0.000 0.286 8 T C 1.124 174.561 174.700 -2.105 0.000 0.973 8 T CA -0.037 60.885 62.100 -1.964 0.000 1.035 8 T CB 1.485 68.998 68.868 -2.258 0.000 0.932 8 T HN 0.804 nan 8.240 nan 0.000 0.469 9 S N 2.734 117.531 115.700 -1.505 0.000 2.359 9 S HA -0.189 4.286 4.470 0.009 0.000 0.223 9 S C 1.705 175.969 174.600 -0.560 0.000 1.039 9 S CA 1.667 59.383 58.200 -0.808 0.000 1.042 9 S CB -0.938 62.161 63.200 -0.168 0.000 0.915 9 S HN 1.002 nan 8.310 nan 0.000 0.439 10 W N 2.436 123.527 121.300 -0.349 0.000 2.595 10 W HA 0.179 4.844 4.660 0.009 0.000 0.257 10 W C 1.984 178.338 176.519 -0.275 0.000 1.267 10 W CA 0.671 57.919 57.345 -0.161 0.000 1.300 10 W CB -1.061 28.408 29.460 0.017 0.000 1.120 10 W HN 0.382 nan 8.180 nan 0.000 0.618 11 S N 1.286 116.496 115.700 -0.816 0.000 2.493 11 S HA -0.362 4.114 4.470 0.009 0.000 0.243 11 S C 1.712 176.029 174.600 -0.472 0.000 0.991 11 S CA 1.453 59.321 58.200 -0.553 0.000 0.957 11 S CB -1.002 61.767 63.200 -0.718 0.000 0.756 11 S HN 0.754 nan 8.310 nan 0.000 0.521 12 Q N 0.120 119.483 119.800 -0.729 0.000 2.226 12 Q HA -0.121 4.225 4.340 0.009 0.000 0.204 12 Q C 1.073 176.703 176.000 -0.617 0.000 0.975 12 Q CA 1.336 56.536 55.803 -1.004 0.000 0.866 12 Q CB -0.863 27.016 28.738 -1.431 0.000 0.915 12 Q HN 0.718 nan 8.270 nan 0.000 0.440 13 Y N 1.210 121.475 120.300 -0.059 0.000 2.529 13 Y HA 0.190 4.746 4.550 0.009 0.000 0.290 13 Y C 0.447 176.415 175.900 0.114 0.000 1.177 13 Y CA -0.398 57.750 58.100 0.080 0.000 1.305 13 Y CB 0.030 38.568 38.460 0.130 0.000 1.047 13 Y HN -0.040 nan 8.280 nan 0.000 0.522 14 R N 2.734 123.343 120.500 0.182 0.000 2.570 14 R HA 0.005 4.351 4.340 0.009 0.000 0.277 14 R C 0.358 176.813 176.300 0.258 0.000 1.039 14 R CA -0.019 56.223 56.100 0.236 0.000 1.065 14 R CB 0.181 30.614 30.300 0.222 0.000 0.964 14 R HN 0.510 nan 8.270 nan 0.000 0.428 15 E N 0.934 121.318 120.200 0.306 0.000 2.374 15 E HA 0.388 4.743 4.350 0.009 0.000 0.260 15 E C 0.802 177.619 176.600 0.362 0.000 1.101 15 E CA -0.354 56.222 56.400 0.293 0.000 0.907 15 E CB 0.512 30.353 29.700 0.235 0.000 1.014 15 E HN 0.673 nan 8.360 nan 0.000 0.427 16 G N 2.498 111.470 108.800 0.286 0.000 2.611 16 G HA2 -0.401 3.564 3.960 0.009 0.000 0.301 16 G HA3 -0.401 3.564 3.960 0.009 0.000 0.301 16 G C 0.451 175.464 174.900 0.189 0.000 1.233 16 G CA 0.452 45.713 45.100 0.268 0.000 0.993 16 G HN 0.762 nan 8.290 nan 0.000 0.553 17 D N 1.442 121.905 120.400 0.105 0.000 2.264 17 D HA -0.028 4.618 4.640 0.009 0.000 0.208 17 D C 2.495 178.686 176.300 -0.182 0.000 0.966 17 D CA 1.627 55.578 54.000 -0.083 0.000 0.864 17 D CB -0.849 39.870 40.800 -0.134 0.000 0.933 17 D HN 0.640 nan 8.370 nan 0.000 0.499 18 G N 0.876 109.550 108.800 -0.210 0.000 2.469 18 G HA2 -0.244 3.722 3.960 0.009 0.000 0.219 18 G HA3 -0.244 3.722 3.960 0.009 0.000 0.219 18 G C 0.924 175.939 174.900 0.191 0.000 1.150 18 G CA 0.654 45.744 45.100 -0.017 0.000 0.763 18 G HN 0.323 nan 8.290 nan 0.000 0.561 19 S N -0.813 114.991 115.700 0.174 0.000 2.575 19 S HA 0.190 4.665 4.470 0.009 0.000 0.295 19 S C -0.282 174.392 174.600 0.123 0.000 1.267 19 S CA -0.183 58.081 58.200 0.106 0.000 1.074 19 S CB -0.086 63.231 63.200 0.196 0.000 0.829 19 S HN 0.429 nan 8.310 nan 0.000 0.497 20 C N 7.338 126.527 119.300 -0.185 0.000 2.505 20 C HA 0.709 5.175 4.460 0.009 0.000 0.342 20 C C -0.955 173.903 174.990 -0.220 0.000 1.121 20 C CA -0.855 58.019 59.018 -0.240 0.000 1.306 20 C CB -0.726 26.494 27.740 -0.866 0.000 1.897 20 C HN 0.889 nan 8.230 nan 0.000 0.446 21 F N 4.864 124.787 119.950 -0.044 0.000 2.518 21 F HA 0.496 5.029 4.527 0.009 0.000 0.338 21 F C -1.379 174.280 175.800 -0.235 0.000 1.065 21 F CA -2.201 55.768 58.000 -0.052 0.000 1.012 21 F CB 0.491 39.472 39.000 -0.032 0.000 1.297 21 F HN 0.297 nan 8.300 nan 0.000 0.489 22 P HA -0.118 nan 4.420 nan 0.000 0.238 22 P C 0.365 177.570 177.300 -0.157 0.000 1.175 22 P CA 1.201 64.084 63.100 -0.360 0.000 0.757 22 P CB 0.040 31.584 31.700 -0.260 0.000 0.839 23 D N -0.397 119.984 120.400 -0.033 0.000 2.085 23 D HA -0.061 4.584 4.640 0.009 0.000 0.199 23 D C 1.859 178.192 176.300 0.056 0.000 0.981 23 D CA 1.246 55.259 54.000 0.023 0.000 0.834 23 D CB -0.581 40.268 40.800 0.082 0.000 0.992 23 D HN -0.016 nan 8.370 nan 0.000 0.457 24 A N -0.053 122.838 122.820 0.119 0.000 2.235 24 A HA 0.109 4.435 4.320 0.009 0.000 0.208 24 A C 0.767 178.542 177.584 0.317 0.000 1.172 24 A CA 0.037 52.218 52.037 0.239 0.000 0.786 24 A CB -0.556 18.683 19.000 0.397 0.000 0.804 24 A HN 0.219 nan 8.150 nan 0.000 0.479 25 I N 1.056 121.701 120.570 0.124 0.000 2.337 25 I HA 0.082 4.257 4.170 0.009 0.000 0.291 25 I C -0.273 175.806 176.117 -0.063 0.000 1.046 25 I CA -0.650 60.662 61.300 0.021 0.000 1.324 25 I CB 0.826 38.743 38.000 -0.139 0.000 1.409 25 I HN 0.039 nan 8.210 nan 0.000 0.494 26 D N 9.498 129.835 120.400 -0.105 0.000 2.401 26 D HA 0.061 4.707 4.640 0.009 0.000 0.254 26 D C -1.630 174.552 176.300 -0.197 0.000 1.192 26 D CA -1.720 52.228 54.000 -0.086 0.000 0.885 26 D CB 1.466 42.231 40.800 -0.059 0.000 1.147 26 D HN 0.245 nan 8.370 nan 0.000 0.478 27 P HA 0.004 nan 4.420 nan 0.000 0.226 27 P C 0.581 177.484 177.300 -0.661 0.000 1.153 27 P CA 0.708 63.486 63.100 -0.537 0.000 0.777 27 P CB 0.110 31.350 31.700 -0.767 0.000 0.794 28 F N -2.261 117.648 119.950 -0.068 0.000 2.678 28 F HA 0.140 4.672 4.527 0.009 0.000 0.291 28 F C 1.967 177.735 175.800 -0.053 0.000 1.123 28 F CA -0.174 57.794 58.000 -0.054 0.000 1.395 28 F CB -1.116 37.868 39.000 -0.028 0.000 1.121 28 F HN -0.211 nan 8.300 nan 0.000 0.592 29 L N 0.419 121.663 121.223 0.035 0.000 1.952 29 L HA -0.212 4.134 4.340 0.009 0.000 0.231 29 L C 1.064 177.920 176.870 -0.023 0.000 1.088 29 L CA 1.305 56.130 54.840 -0.025 0.000 0.802 29 L CB -0.726 41.216 42.059 -0.194 0.000 0.903 29 L HN 0.151 nan 8.230 nan 0.000 0.439 30 c N -1.830 116.713 118.600 -0.094 0.000 2.345 30 c HA 0.472 5.048 4.570 0.009 0.000 0.369 30 c C 2.094 176.125 174.090 -0.098 0.000 1.273 30 c CA 0.015 56.304 56.329 -0.066 0.000 2.310 30 c CB 0.822 43.287 42.510 -0.076 0.000 2.219 30 c HN 0.702 nan 8.230 nan 0.000 0.587 31 T N -2.247 112.258 114.554 -0.082 0.000 3.039 31 T HA 0.099 4.454 4.350 0.009 0.000 0.250 31 T C 0.122 174.710 174.700 -0.187 0.000 1.052 31 T CA 0.876 62.903 62.100 -0.121 0.000 1.125 31 T CB -0.238 68.585 68.868 -0.074 0.000 0.908 31 T HN 0.769 nan 8.240 nan 0.000 0.473 32 H N 0.178 119.165 119.070 -0.140 0.000 2.689 32 H HA 0.705 5.266 4.556 0.009 0.000 0.346 32 H C -1.214 174.051 175.328 -0.105 0.000 1.037 32 H CA -0.773 55.213 56.048 -0.104 0.000 1.234 32 H CB 2.007 31.710 29.762 -0.099 0.000 1.572 32 H HN 0.078 nan 8.280 nan 0.000 0.524 33 V N 4.694 124.608 119.914 0.000 0.000 2.459 33 V HA 0.378 4.503 4.120 0.009 0.000 0.295 33 V C 0.130 176.215 176.094 -0.015 0.000 1.029 33 V CA -0.654 61.624 62.300 -0.038 0.000 0.874 33 V CB 1.603 33.386 31.823 -0.067 0.000 0.985 33 V HN 0.660 nan 8.190 nan 0.000 0.438 34 I N 4.199 124.695 120.570 -0.124 0.000 2.355 34 I HA 0.319 4.495 4.170 0.009 0.000 0.288 34 I C -0.754 175.321 176.117 -0.069 0.000 0.999 34 I CA -0.709 60.497 61.300 -0.157 0.000 1.163 34 I CB 1.338 39.020 38.000 -0.531 0.000 1.316 34 I HN 0.600 nan 8.210 nan 0.000 0.454 35 Y N 5.541 125.813 120.300 -0.047 0.000 2.569 35 Y HA 0.025 4.580 4.550 0.009 0.000 0.332 35 Y C 0.778 176.590 175.900 -0.147 0.000 1.120 35 Y CA 0.331 58.424 58.100 -0.012 0.000 1.416 35 Y CB 0.702 39.188 38.460 0.044 0.000 1.210 35 Y HN 0.506 nan 8.280 nan 0.000 0.528 36 S N 8.209 123.558 115.700 -0.585 0.000 2.437 36 S HA 0.259 4.735 4.470 0.009 0.000 0.304 36 S C -1.001 173.156 174.600 -0.738 0.000 1.167 36 S CA -0.279 57.402 58.200 -0.865 0.000 1.106 36 S CB -1.121 61.312 63.200 -1.279 0.000 1.099 36 S HN 0.557 nan 8.310 nan 0.000 0.524 37 F N -0.696 119.381 119.950 0.213 0.000 2.134 37 F HA -0.190 4.342 4.527 0.009 0.000 0.307 37 F C 0.603 176.577 175.800 0.290 0.000 0.140 37 F CA -0.041 58.079 58.000 0.200 0.000 0.881 37 F CB -1.447 37.609 39.000 0.094 0.000 3.984 37 F HN 0.605 nan 8.300 nan 0.000 0.224 38 A N 0.033 123.160 122.820 0.513 0.000 3.886 38 A HA 0.873 5.198 4.320 0.009 0.000 0.217 38 A C -0.625 177.358 177.584 0.666 0.000 0.876 38 A CA 0.296 52.643 52.037 0.516 0.000 0.726 38 A CB 1.405 20.603 19.000 0.330 0.000 1.479 38 A HN 1.270 nan 8.150 nan 0.000 0.792 39 N N -2.083 116.909 118.700 0.487 0.000 3.039 39 N HA 0.641 5.386 4.740 0.009 0.000 0.257 39 N C -1.934 173.702 175.510 0.211 0.000 1.497 39 N CA -0.431 52.906 53.050 0.478 0.000 0.861 39 N CB 1.313 39.989 38.487 0.314 0.000 1.479 39 N HN 0.528 nan 8.380 nan 0.000 0.547 40 I N 0.597 121.253 120.570 0.144 0.000 2.533 40 I HA 0.461 4.636 4.170 0.009 0.000 0.290 40 I C -0.913 175.152 176.117 -0.087 0.000 1.056 40 I CA -0.599 60.680 61.300 -0.036 0.000 1.057 40 I CB 2.012 39.878 38.000 -0.224 0.000 1.240 40 I HN 0.348 nan 8.210 nan 0.000 0.423 41 S N 3.801 119.454 115.700 -0.080 0.000 2.575 41 S HA 0.365 4.841 4.470 0.009 0.000 0.278 41 S C -0.615 173.947 174.600 -0.062 0.000 1.139 41 S CA -0.839 57.309 58.200 -0.085 0.000 0.954 41 S CB 1.578 64.737 63.200 -0.069 0.000 1.054 41 S HN 0.800 nan 8.310 nan 0.000 0.483 42 N N 2.787 121.445 118.700 -0.071 0.000 2.641 42 N HA -0.162 4.583 4.740 0.009 0.000 0.267 42 N C -0.413 175.074 175.510 -0.038 0.000 1.087 42 N CA 0.266 53.287 53.050 -0.049 0.000 0.731 42 N CB -1.378 37.094 38.487 -0.025 0.000 0.886 42 N HN 0.674 nan 8.380 nan 0.000 0.547 43 N N -1.051 117.606 118.700 -0.072 0.000 2.651 43 N HA -0.255 4.490 4.740 0.009 0.000 0.249 43 N C -0.480 175.075 175.510 0.076 0.000 1.054 43 N CA 1.540 54.555 53.050 -0.058 0.000 0.765 43 N CB -0.352 38.111 38.487 -0.039 0.000 0.988 43 N HN 0.817 nan 8.380 nan 0.000 0.543 44 E N -0.231 120.012 120.200 0.072 0.000 2.260 44 E HA 0.390 4.745 4.350 0.009 0.000 0.266 44 E C -0.013 176.640 176.600 0.087 0.000 0.887 44 E CA -0.737 55.739 56.400 0.126 0.000 0.777 44 E CB 1.760 31.493 29.700 0.055 0.000 1.205 44 E HN 0.237 nan 8.360 nan 0.000 0.414 45 I N 2.844 123.510 120.570 0.161 0.000 3.185 45 I HA -0.086 4.089 4.170 0.009 0.000 0.300 45 I C -0.217 175.705 176.117 -0.324 0.000 1.245 45 I CA 1.407 62.694 61.300 -0.021 0.000 1.413 45 I CB 0.424 38.328 38.000 -0.159 0.000 1.324 45 I HN 0.683 nan 8.210 nan 0.000 0.588 46 D N 2.515 122.729 120.400 -0.311 0.000 2.710 46 D HA 0.285 4.931 4.640 0.009 0.000 0.276 46 D C -0.932 175.397 176.300 0.048 0.000 1.267 46 D CA 0.041 53.921 54.000 -0.200 0.000 0.772 46 D CB 1.237 42.015 40.800 -0.036 0.000 1.299 46 D HN 0.669 nan 8.370 nan 0.000 0.421 47 T N -1.715 112.969 114.554 0.217 0.000 2.732 47 T HA 0.174 4.529 4.350 0.009 0.000 0.287 47 T C 0.337 175.245 174.700 0.348 0.000 0.993 47 T CA -0.257 62.037 62.100 0.323 0.000 0.966 47 T CB 0.900 69.870 68.868 0.170 0.000 1.047 47 T HN 0.533 nan 8.240 nan 0.000 0.527 48 W N 0.056 121.491 121.300 0.225 0.000 3.905 48 W HA 0.246 4.911 4.660 0.009 0.000 0.209 48 W C 0.494 177.135 176.519 0.203 0.000 1.208 48 W CA 0.091 57.574 57.345 0.230 0.000 2.556 48 W CB -0.115 29.534 29.460 0.315 0.000 1.262 48 W HN 0.642 nan 8.180 nan 0.000 0.652 49 E N 1.034 121.601 120.200 0.612 0.000 2.605 49 E HA -0.061 4.295 4.350 0.009 0.000 0.255 49 E C 1.520 178.247 176.600 0.213 0.000 1.369 49 E CA 0.426 57.052 56.400 0.377 0.000 1.017 49 E CB -0.279 29.589 29.700 0.280 0.000 1.086 49 E HN 0.333 nan 8.360 nan 0.000 0.605 50 W N 1.202 122.646 121.300 0.241 0.000 2.407 50 W HA -0.090 4.575 4.660 0.009 0.000 0.305 50 W C 0.971 177.572 176.519 0.137 0.000 1.196 50 W CA 0.830 58.269 57.345 0.157 0.000 1.311 50 W CB -1.061 28.480 29.460 0.136 0.000 1.135 50 W HN 0.359 nan 8.180 nan 0.000 0.514 51 N N 1.297 119.932 118.700 -0.108 0.000 2.322 51 N HA -0.057 4.688 4.740 0.009 0.000 0.216 51 N C 0.359 175.812 175.510 -0.095 0.000 1.144 51 N CA 0.401 53.425 53.050 -0.044 0.000 0.830 51 N CB -0.700 37.686 38.487 -0.167 0.000 1.034 51 N HN -0.063 nan 8.380 nan 0.000 0.484 52 D N 0.690 121.018 120.400 -0.121 0.000 2.106 52 D HA -0.174 4.471 4.640 0.009 0.000 0.191 52 D C 2.113 178.060 176.300 -0.588 0.000 0.997 52 D CA 1.939 55.771 54.000 -0.280 0.000 0.834 52 D CB -0.190 40.415 40.800 -0.325 0.000 0.956 52 D HN 0.247 nan 8.370 nan 0.000 0.448 53 V N -1.227 118.373 119.914 -0.522 0.000 2.428 53 V HA -0.307 3.818 4.120 0.009 0.000 0.255 53 V C 2.123 178.157 176.094 -0.099 0.000 1.080 53 V CA 2.286 64.387 62.300 -0.333 0.000 1.083 53 V CB -1.438 30.354 31.823 -0.052 0.000 0.665 53 V HN 0.101 nan 8.190 nan 0.000 0.461 54 T N 0.544 115.066 114.554 -0.053 0.000 2.809 54 T HA 0.143 4.499 4.350 0.009 0.000 0.260 54 T C 1.884 176.608 174.700 0.040 0.000 1.039 54 T CA 1.596 63.703 62.100 0.012 0.000 1.141 54 T CB -0.295 68.595 68.868 0.037 0.000 0.869 54 T HN 0.392 nan 8.240 nan 0.000 0.437 55 L N 0.125 121.388 121.223 0.067 0.000 2.131 55 L HA -0.100 4.246 4.340 0.009 0.000 0.210 55 L C 2.227 179.184 176.870 0.144 0.000 1.092 55 L CA 1.237 56.169 54.840 0.153 0.000 0.759 55 L CB -0.605 41.628 42.059 0.290 0.000 0.903 55 L HN 0.303 nan 8.230 nan 0.000 0.435 56 Y N -0.370 119.832 120.300 -0.163 0.000 2.574 56 Y HA -0.209 4.346 4.550 0.009 0.000 0.294 56 Y C 2.159 177.918 175.900 -0.235 0.000 1.142 56 Y CA 1.057 59.008 58.100 -0.249 0.000 1.314 56 Y CB -0.470 37.863 38.460 -0.212 0.000 0.991 56 Y HN 0.307 nan 8.280 nan 0.000 0.555 57 D N -2.149 118.262 120.400 0.018 0.000 2.455 57 D HA -0.015 4.630 4.640 0.009 0.000 0.228 57 D C 1.872 178.138 176.300 -0.056 0.000 1.070 57 D CA 0.886 54.862 54.000 -0.040 0.000 0.881 57 D CB 0.267 41.059 40.800 -0.014 0.000 1.087 57 D HN 0.026 nan 8.370 nan 0.000 0.498 58 T N 0.551 115.088 114.554 -0.029 0.000 2.701 58 T HA -0.083 4.272 4.350 0.009 0.000 0.263 58 T C 1.865 176.516 174.700 -0.081 0.000 1.040 58 T CA 1.021 63.096 62.100 -0.041 0.000 1.147 58 T CB -0.323 68.543 68.868 -0.003 0.000 0.865 58 T HN 0.096 nan 8.240 nan 0.000 0.426 59 L N 1.334 122.505 121.223 -0.088 0.000 2.017 59 L HA -0.024 4.322 4.340 0.009 0.000 0.208 59 L C 1.892 178.664 176.870 -0.164 0.000 1.073 59 L CA 1.787 56.548 54.840 -0.132 0.000 0.745 59 L CB -0.574 41.438 42.059 -0.079 0.000 0.894 59 L HN 0.210 nan 8.230 nan 0.000 0.432 60 N N -1.605 116.974 118.700 -0.201 0.000 2.520 60 N HA -0.133 4.612 4.740 0.009 0.000 0.185 60 N C 1.285 176.691 175.510 -0.174 0.000 1.068 60 N CA 1.091 54.002 53.050 -0.233 0.000 0.911 60 N CB 0.027 38.319 38.487 -0.325 0.000 0.961 60 N HN 0.584 nan 8.380 nan 0.000 0.446 61 T N -1.586 112.883 114.554 -0.142 0.000 3.043 61 T HA 0.078 4.434 4.350 0.009 0.000 0.263 61 T C 1.723 176.345 174.700 -0.130 0.000 1.094 61 T CA 0.225 62.254 62.100 -0.119 0.000 1.127 61 T CB -0.240 68.572 68.868 -0.092 0.000 0.905 61 T HN 0.104 nan 8.240 nan 0.000 0.490 62 L N 0.375 121.506 121.223 -0.153 0.000 2.187 62 L HA -0.050 4.295 4.340 0.009 0.000 0.213 62 L C 2.734 179.471 176.870 -0.221 0.000 1.100 62 L CA 1.283 56.008 54.840 -0.191 0.000 0.765 62 L CB -0.590 41.343 42.059 -0.210 0.000 0.904 62 L HN 0.236 nan 8.230 nan 0.000 0.437 63 K N -0.254 120.033 120.400 -0.187 0.000 2.283 63 K HA -0.105 4.220 4.320 0.009 0.000 0.202 63 K C 1.786 178.306 176.600 -0.135 0.000 1.048 63 K CA 0.727 56.911 56.287 -0.172 0.000 0.948 63 K CB -0.090 32.319 32.500 -0.152 0.000 0.742 63 K HN 0.247 nan 8.250 nan 0.000 0.458 64 N N 0.595 119.225 118.700 -0.116 0.000 2.381 64 N HA -0.089 4.657 4.740 0.009 0.000 0.182 64 N C 1.405 176.880 175.510 -0.059 0.000 1.025 64 N CA 0.864 53.867 53.050 -0.077 0.000 0.888 64 N CB 0.160 38.607 38.487 -0.067 0.000 0.965 64 N HN 0.169 nan 8.380 nan 0.000 0.438 65 R N -0.089 120.353 120.500 -0.098 0.000 2.156 65 R HA 0.099 4.444 4.340 0.009 0.000 0.207 65 R C -0.036 176.226 176.300 -0.063 0.000 1.040 65 R CA 0.308 56.374 56.100 -0.057 0.000 1.013 65 R CB 0.108 30.337 30.300 -0.119 0.000 0.931 65 R HN 0.063 nan 8.270 nan 0.000 0.465 66 N N 0.560 119.114 118.700 -0.242 0.000 2.682 66 N HA 0.181 4.927 4.740 0.009 0.000 0.252 66 N C -2.371 173.071 175.510 -0.114 0.000 1.081 66 N CA -2.146 50.788 53.050 -0.192 0.000 0.844 66 N CB 1.663 39.812 38.487 -0.564 0.000 1.167 66 N HN -0.232 nan 8.380 nan 0.000 0.523 67 P HA -0.033 nan 4.420 nan 0.000 0.223 67 P C 0.454 177.716 177.300 -0.064 0.000 1.144 67 P CA 0.967 64.038 63.100 -0.048 0.000 0.783 67 P CB 0.394 32.084 31.700 -0.016 0.000 0.771 68 N N -1.446 117.216 118.700 -0.063 0.000 2.373 68 N HA 0.021 4.766 4.740 0.009 0.000 0.181 68 N C 0.333 175.755 175.510 -0.148 0.000 1.082 68 N CA 0.024 53.024 53.050 -0.083 0.000 0.885 68 N CB -0.348 38.107 38.487 -0.053 0.000 0.977 68 N HN 0.061 nan 8.380 nan 0.000 0.462 69 L N 1.945 123.067 121.223 -0.169 0.000 2.477 69 L HA 0.131 4.476 4.340 0.009 0.000 0.272 69 L C -0.407 176.327 176.870 -0.226 0.000 1.157 69 L CA 0.610 55.317 54.840 -0.222 0.000 0.889 69 L CB 0.009 41.924 42.059 -0.240 0.000 1.158 69 L HN 0.025 nan 8.230 nan 0.000 0.473 70 K N 4.069 124.282 120.400 -0.311 0.000 2.206 70 K HA 0.431 4.756 4.320 0.009 0.000 0.264 70 K C -0.118 176.400 176.600 -0.137 0.000 0.967 70 K CA -0.587 55.548 56.287 -0.254 0.000 0.844 70 K CB 1.869 34.148 32.500 -0.368 0.000 1.099 70 K HN 0.698 nan 8.250 nan 0.000 0.441 71 T N 0.072 114.612 114.554 -0.024 0.000 2.918 71 T HA 0.730 5.085 4.350 0.009 0.000 0.286 71 T C -0.367 174.483 174.700 0.249 0.000 1.026 71 T CA -0.905 61.253 62.100 0.097 0.000 1.031 71 T CB 0.910 69.816 68.868 0.063 0.000 1.046 71 T HN 0.266 nan 8.240 nan 0.000 0.479 72 L N 1.115 122.499 121.223 0.267 0.000 2.424 72 L HA 0.673 5.018 4.340 0.009 0.000 0.258 72 L C -1.165 175.640 176.870 -0.109 0.000 0.995 72 L CA -0.926 54.002 54.840 0.145 0.000 0.821 72 L CB 2.084 44.218 42.059 0.125 0.000 1.383 72 L HN 0.652 nan 8.230 nan 0.000 0.410 73 L N 0.760 121.732 121.223 -0.418 0.000 2.317 73 L HA 0.785 5.130 4.340 0.009 0.000 0.281 73 L C -0.128 176.683 176.870 -0.097 0.000 1.024 73 L CA 0.199 54.716 54.840 -0.538 0.000 0.810 73 L CB 1.888 43.346 42.059 -1.003 0.000 1.240 73 L HN 0.634 nan 8.230 nan 0.000 0.427 74 S N 3.462 119.201 115.700 0.065 0.000 2.475 74 S HA 0.783 5.259 4.470 0.009 0.000 0.298 74 S C -0.863 173.931 174.600 0.323 0.000 1.119 74 S CA -0.619 57.730 58.200 0.248 0.000 1.085 74 S CB 1.080 64.529 63.200 0.415 0.000 1.028 74 S HN 0.440 nan 8.310 nan 0.000 0.489 75 V N 4.559 124.661 119.914 0.313 0.000 2.532 75 V HA 0.879 5.004 4.120 0.009 0.000 0.295 75 V C 1.218 177.443 176.094 0.218 0.000 1.041 75 V CA 0.450 62.922 62.300 0.286 0.000 0.926 75 V CB 0.301 32.321 31.823 0.329 0.000 0.992 75 V HN 1.387 nan 8.190 nan 0.000 0.457 76 G N 2.622 111.416 108.800 -0.010 0.000 2.501 76 G HA2 0.475 4.441 3.960 0.009 0.000 0.213 76 G HA3 0.475 4.441 3.960 0.009 0.000 0.213 76 G C 0.263 174.927 174.900 -0.392 0.000 1.158 76 G CA -0.153 44.781 45.100 -0.277 0.000 1.079 76 G HN 2.530 nan 8.290 nan 0.000 0.586 77 G N -3.039 105.414 108.800 -0.578 0.000 2.462 77 G HA2 0.210 4.175 3.960 0.009 0.000 0.685 77 G HA3 0.210 4.175 3.960 0.009 0.000 0.685 77 G C 0.382 175.027 174.900 -0.425 0.000 1.295 77 G CA 0.416 44.854 45.100 -1.103 0.000 0.941 77 G HN 1.812 nan 8.290 nan 0.000 0.554 78 W N 0.769 121.741 121.300 -0.547 0.000 2.311 78 W HA -0.085 4.580 4.660 0.008 0.000 0.326 78 W C 2.359 178.760 176.519 -0.196 0.000 1.239 78 W CA 2.359 59.522 57.345 -0.304 0.000 1.258 78 W CB -0.440 28.895 29.460 -0.208 0.000 1.165 78 W HN 0.577 nan 8.180 nan 0.000 0.466 79 N N -1.296 117.447 118.700 0.071 0.000 2.551 79 N HA -0.082 4.664 4.740 0.009 0.000 0.199 79 N C -0.955 174.682 175.510 0.210 0.000 1.277 79 N CA 0.511 53.619 53.050 0.095 0.000 0.870 79 N CB -0.713 37.818 38.487 0.073 0.000 1.028 79 N HN 0.059 nan 8.380 nan 0.000 0.452 80 Y N 0.403 120.714 120.300 0.019 0.000 2.426 80 Y HA 0.513 5.069 4.550 0.009 0.000 0.325 80 Y C 0.494 176.412 175.900 0.029 0.000 0.989 80 Y CA -1.549 56.600 58.100 0.082 0.000 1.284 80 Y CB 0.443 38.962 38.460 0.100 0.000 1.104 80 Y HN 0.025 nan 8.280 nan 0.000 0.481 81 G N 2.518 111.324 108.800 0.011 0.000 2.432 81 G HA2 0.090 4.056 3.960 0.009 0.000 0.239 81 G HA3 0.090 4.056 3.960 0.009 0.000 0.239 81 G C 0.859 175.889 174.900 0.217 0.000 1.291 81 G CA 0.276 45.410 45.100 0.057 0.000 0.863 81 G HN 0.734 nan 8.290 nan 0.000 0.560 82 S N 1.216 117.057 115.700 0.235 0.000 2.359 82 S HA -0.199 4.276 4.470 0.009 0.000 0.224 82 S C 2.580 177.347 174.600 0.279 0.000 1.035 82 S CA 2.243 60.685 58.200 0.405 0.000 1.018 82 S CB -0.256 63.176 63.200 0.387 0.000 0.876 82 S HN 0.750 nan 8.310 nan 0.000 0.448 83 Q N 1.373 121.253 119.800 0.133 0.000 2.047 83 Q HA -0.216 4.129 4.340 0.009 0.000 0.211 83 Q C 2.218 178.200 176.000 -0.031 0.000 1.005 83 Q CA 1.939 57.765 55.803 0.038 0.000 0.866 83 Q CB -0.548 28.179 28.738 -0.018 0.000 0.938 83 Q HN 0.559 nan 8.270 nan 0.000 0.414 84 R N -0.457 119.987 120.500 -0.094 0.000 2.096 84 R HA -0.095 4.251 4.340 0.009 0.000 0.235 84 R C 2.129 178.304 176.300 -0.208 0.000 1.127 84 R CA 1.408 57.384 56.100 -0.207 0.000 0.968 84 R CB -0.699 29.346 30.300 -0.426 0.000 0.861 84 R HN 0.196 nan 8.270 nan 0.000 0.440 85 F N 2.761 122.597 119.950 -0.190 0.000 2.039 85 F HA -0.212 4.320 4.527 0.009 0.000 0.294 85 F C 2.842 178.188 175.800 -0.756 0.000 1.130 85 F CA 2.055 59.654 58.000 -0.668 0.000 1.189 85 F CB -0.539 37.595 39.000 -1.443 0.000 0.983 85 F HN 0.063 nan 8.300 nan 0.000 0.471 86 S N -0.275 115.318 115.700 -0.178 0.000 2.402 86 S HA -0.271 4.205 4.470 0.009 0.000 0.233 86 S C 1.816 176.395 174.600 -0.036 0.000 1.030 86 S CA 1.501 59.785 58.200 0.139 0.000 1.003 86 S CB -0.761 62.692 63.200 0.421 0.000 0.813 86 S HN 0.423 nan 8.310 nan 0.000 0.477 87 K N 0.158 120.492 120.400 -0.109 0.000 2.439 87 K HA 0.207 4.532 4.320 0.009 0.000 0.197 87 K C 1.427 177.917 176.600 -0.184 0.000 1.041 87 K CA 0.667 56.872 56.287 -0.136 0.000 0.970 87 K CB -0.194 32.228 32.500 -0.130 0.000 0.773 87 K HN 0.347 nan 8.250 nan 0.000 0.479 88 I N -0.036 120.380 120.570 -0.255 0.000 2.852 88 I HA -0.061 4.114 4.170 0.009 0.000 0.264 88 I C 1.608 177.627 176.117 -0.164 0.000 1.179 88 I CA 0.611 61.751 61.300 -0.267 0.000 1.480 88 I CB 0.390 38.102 38.000 -0.480 0.000 1.111 88 I HN -0.018 nan 8.210 nan 0.000 0.441 89 A N -1.023 121.718 122.820 -0.132 0.000 2.430 89 A HA 0.205 4.531 4.320 0.009 0.000 0.243 89 A C 1.930 179.425 177.584 -0.148 0.000 1.254 89 A CA 0.635 52.656 52.037 -0.025 0.000 0.914 89 A CB -0.331 18.752 19.000 0.139 0.000 0.998 89 A HN 0.350 nan 8.150 nan 0.000 0.515 90 S N -0.725 114.770 115.700 -0.342 0.000 2.545 90 S HA 0.178 4.653 4.470 0.009 0.000 0.232 90 S C 0.544 175.000 174.600 -0.240 0.000 1.070 90 S CA 0.022 57.848 58.200 -0.624 0.000 0.923 90 S CB -0.158 62.565 63.200 -0.794 0.000 0.806 90 S HN 0.250 nan 8.310 nan 0.000 0.506 91 K N 3.403 123.709 120.400 -0.156 0.000 2.250 91 K HA 0.287 4.612 4.320 0.009 0.000 0.285 91 K C 1.100 177.668 176.600 -0.052 0.000 1.097 91 K CA 0.279 56.516 56.287 -0.083 0.000 0.913 91 K CB 0.961 33.415 32.500 -0.077 0.000 1.179 91 K HN 0.387 nan 8.250 nan 0.000 0.462 92 T N 0.488 115.027 114.554 -0.025 0.000 2.996 92 T HA -0.242 4.113 4.350 0.009 0.000 0.271 92 T C 1.348 176.051 174.700 0.005 0.000 1.126 92 T CA 1.372 63.473 62.100 0.002 0.000 1.103 92 T CB -0.125 68.753 68.868 0.017 0.000 0.870 92 T HN 0.633 nan 8.240 nan 0.000 0.528 93 Q N 0.974 120.770 119.800 -0.006 0.000 2.016 93 Q HA -0.046 4.299 4.340 0.009 0.000 0.200 93 Q C 2.509 178.508 176.000 -0.000 0.000 0.978 93 Q CA 1.804 57.605 55.803 -0.003 0.000 0.833 93 Q CB -0.640 28.091 28.738 -0.012 0.000 0.895 93 Q HN 0.552 nan 8.270 nan 0.000 0.427 94 S N 0.926 116.615 115.700 -0.018 0.000 2.406 94 S HA -0.080 4.396 4.470 0.009 0.000 0.228 94 S C 1.871 176.484 174.600 0.022 0.000 1.020 94 S CA 1.056 59.243 58.200 -0.023 0.000 0.965 94 S CB -0.193 62.960 63.200 -0.077 0.000 0.798 94 S HN 0.350 nan 8.310 nan 0.000 0.488 95 R N 1.403 121.920 120.500 0.028 0.000 2.066 95 R HA 0.079 4.424 4.340 0.009 0.000 0.232 95 R C 2.405 178.775 176.300 0.118 0.000 1.131 95 R CA 0.996 57.151 56.100 0.092 0.000 0.955 95 R CB -0.088 30.253 30.300 0.068 0.000 0.851 95 R HN 0.141 nan 8.270 nan 0.000 0.432 96 R N -0.473 120.068 120.500 0.067 0.000 2.235 96 R HA -0.033 4.312 4.340 0.009 0.000 0.213 96 R C 1.619 177.950 176.300 0.053 0.000 1.059 96 R CA 1.274 57.405 56.100 0.050 0.000 0.997 96 R CB 0.055 30.375 30.300 0.033 0.000 0.884 96 R HN 0.299 nan 8.270 nan 0.000 0.462 97 T N 0.426 115.023 114.554 0.072 0.000 2.894 97 T HA -0.087 4.268 4.350 0.009 0.000 0.258 97 T C 1.251 176.019 174.700 0.114 0.000 1.043 97 T CA 0.755 62.899 62.100 0.073 0.000 1.141 97 T CB -0.212 68.691 68.868 0.059 0.000 0.873 97 T HN 0.156 nan 8.240 nan 0.000 0.449 98 F N 1.942 121.876 119.950 -0.028 0.000 2.095 98 F HA -0.072 4.461 4.527 0.009 0.000 0.298 98 F C 1.748 177.552 175.800 0.007 0.000 1.104 98 F CA 0.664 58.643 58.000 -0.036 0.000 1.232 98 F CB -0.801 38.153 39.000 -0.077 0.000 0.987 98 F HN 0.027 nan 8.300 nan 0.000 0.475 99 I N 1.015 121.469 120.570 -0.194 0.000 2.039 99 I HA -0.346 3.829 4.170 0.009 0.000 0.233 99 I C 2.448 178.494 176.117 -0.118 0.000 1.040 99 I CA 1.871 63.029 61.300 -0.235 0.000 1.308 99 I CB -0.879 37.080 38.000 -0.070 0.000 1.035 99 I HN -0.031 nan 8.210 nan 0.000 0.392 100 K N 0.456 120.840 120.400 -0.026 0.000 2.242 100 K HA -0.204 4.121 4.320 0.009 0.000 0.206 100 K C 2.236 178.845 176.600 0.016 0.000 1.045 100 K CA 1.633 57.928 56.287 0.015 0.000 0.930 100 K CB -0.556 31.959 32.500 0.026 0.000 0.726 100 K HN 0.526 nan 8.250 nan 0.000 0.462 101 S N -1.154 114.539 115.700 -0.012 0.000 2.481 101 S HA -0.037 4.438 4.470 0.009 0.000 0.231 101 S C 1.876 176.493 174.600 0.028 0.000 0.996 101 S CA 0.944 59.155 58.200 0.018 0.000 0.942 101 S CB 0.085 63.307 63.200 0.037 0.000 0.768 101 S HN 0.074 nan 8.310 nan 0.000 0.520 102 V N 1.719 121.618 119.914 -0.025 0.000 2.788 102 V HA 0.215 4.341 4.120 0.009 0.000 0.241 102 V C -1.048 175.125 176.094 0.132 0.000 1.083 102 V CA 0.111 62.442 62.300 0.052 0.000 1.103 102 V CB -0.220 31.549 31.823 -0.090 0.000 0.800 102 V HN 0.287 nan 8.190 nan 0.000 0.476 103 P HA -0.147 nan 4.420 nan 0.000 0.215 103 P C -1.506 175.817 177.300 0.038 0.000 1.163 103 P CA 2.275 65.346 63.100 -0.048 0.000 0.894 103 P CB -1.280 30.373 31.700 -0.078 0.000 0.791 104 P HA -0.202 nan 4.420 nan 0.000 0.214 104 P C 1.571 178.979 177.300 0.180 0.000 1.163 104 P CA 1.195 64.358 63.100 0.105 0.000 0.889 104 P CB -0.568 31.201 31.700 0.114 0.000 0.790 105 F N -0.141 119.878 119.950 0.116 0.000 2.043 105 F HA -0.228 4.304 4.527 0.009 0.000 0.297 105 F C 2.003 177.991 175.800 0.314 0.000 1.121 105 F CA 1.530 59.671 58.000 0.235 0.000 1.199 105 F CB -1.073 38.059 39.000 0.221 0.000 0.968 105 F HN -0.256 nan 8.300 nan 0.000 0.478 106 L N 0.234 121.704 121.223 0.412 0.000 2.079 106 L HA -0.213 4.133 4.340 0.009 0.000 0.210 106 L C 2.492 179.464 176.870 0.169 0.000 1.081 106 L CA 1.619 56.656 54.840 0.329 0.000 0.752 106 L CB -0.939 41.257 42.059 0.229 0.000 0.896 106 L HN 0.038 nan 8.230 nan 0.000 0.433 107 R N -0.969 119.576 120.500 0.074 0.000 2.070 107 R HA -0.118 4.228 4.340 0.009 0.000 0.232 107 R C 2.257 178.527 176.300 -0.049 0.000 1.138 107 R CA 1.984 58.082 56.100 -0.003 0.000 0.936 107 R CB -1.069 29.221 30.300 -0.017 0.000 0.839 107 R HN 0.254 nan 8.270 nan 0.000 0.429 108 T N 0.203 114.711 114.554 -0.076 0.000 2.714 108 T HA -0.189 4.166 4.350 0.009 0.000 0.268 108 T C 1.032 175.505 174.700 -0.377 0.000 1.036 108 T CA 1.746 63.709 62.100 -0.229 0.000 1.148 108 T CB -0.311 68.390 68.868 -0.279 0.000 0.856 108 T HN 0.394 nan 8.240 nan 0.000 0.462 109 H N -0.912 118.059 119.070 -0.166 0.000 2.652 109 H HA 0.363 4.924 4.556 0.009 0.000 0.274 109 H C 1.722 176.845 175.328 -0.342 0.000 1.021 109 H CA 0.462 56.389 56.048 -0.202 0.000 1.187 109 H CB 0.434 30.132 29.762 -0.107 0.000 1.505 109 H HN 0.493 nan 8.280 nan 0.000 0.530 110 G N 1.441 110.148 108.800 -0.154 0.000 2.198 110 G HA2 -0.274 3.691 3.960 0.009 0.000 0.257 110 G HA3 -0.274 3.691 3.960 0.009 0.000 0.257 110 G C -0.420 174.308 174.900 -0.287 0.000 1.042 110 G CA -0.167 44.808 45.100 -0.208 0.000 0.791 110 G HN 0.155 nan 8.290 nan 0.000 0.502 111 F N 0.585 120.498 119.950 -0.061 0.000 2.408 111 F HA 0.404 4.937 4.527 0.009 0.000 0.344 111 F C 1.218 176.991 175.800 -0.045 0.000 1.112 111 F CA -1.085 56.875 58.000 -0.066 0.000 1.096 111 F CB 1.231 40.192 39.000 -0.065 0.000 1.129 111 F HN 0.041 nan 8.300 nan 0.000 0.486 112 D N 1.931 122.433 120.400 0.170 0.000 2.340 112 D HA 0.206 4.852 4.640 0.009 0.000 0.220 112 D C 0.812 177.176 176.300 0.107 0.000 1.039 112 D CA 0.452 54.504 54.000 0.086 0.000 0.866 112 D CB 0.569 41.398 40.800 0.048 0.000 0.913 112 D HN 0.652 nan 8.370 nan 0.000 0.523 113 G N 0.416 109.311 108.800 0.157 0.000 2.466 113 G HA2 0.395 4.361 3.960 0.009 0.000 0.291 113 G HA3 0.395 4.361 3.960 0.009 0.000 0.291 113 G C -2.191 172.811 174.900 0.170 0.000 1.460 113 G CA -0.799 44.408 45.100 0.178 0.000 0.791 113 G HN 0.056 nan 8.290 nan 0.000 0.505 114 L N 0.226 121.599 121.223 0.250 0.000 2.334 114 L HA 0.870 5.215 4.340 0.009 0.000 0.276 114 L C -1.167 175.785 176.870 0.137 0.000 1.014 114 L CA -0.667 54.283 54.840 0.184 0.000 0.815 114 L CB 2.142 44.367 42.059 0.276 0.000 1.268 114 L HN 0.514 nan 8.230 nan 0.000 0.428 115 D N 3.890 124.358 120.400 0.113 0.000 2.462 115 D HA 0.323 4.969 4.640 0.009 0.000 0.245 115 D C -1.005 175.405 176.300 0.184 0.000 1.122 115 D CA -0.177 53.891 54.000 0.112 0.000 0.864 115 D CB 0.708 41.576 40.800 0.114 0.000 1.098 115 D HN 0.550 nan 8.370 nan 0.000 0.541 116 L N 2.959 124.278 121.223 0.160 0.000 2.456 116 L HA 0.387 4.732 4.340 0.009 0.000 0.277 116 L C 0.632 177.602 176.870 0.166 0.000 1.124 116 L CA -0.388 54.566 54.840 0.190 0.000 0.880 116 L CB 0.735 42.898 42.059 0.174 0.000 1.192 116 L HN 0.519 nan 8.230 nan 0.000 0.463 117 A N 4.703 127.614 122.820 0.152 0.000 3.232 117 A HA 0.130 4.455 4.320 0.009 0.000 0.312 117 A C -0.496 177.010 177.584 -0.130 0.000 1.185 117 A CA -0.501 51.591 52.037 0.092 0.000 1.011 117 A CB -0.189 18.946 19.000 0.226 0.000 1.096 117 A HN 0.743 nan 8.150 nan 0.000 0.543 118 W N 3.789 124.769 121.300 -0.533 0.000 2.581 118 W HA 0.228 4.894 4.660 0.009 0.000 0.359 118 W C -0.615 175.650 176.519 -0.422 0.000 1.167 118 W CA -1.036 55.749 57.345 -0.934 0.000 1.517 118 W CB 0.074 28.867 29.460 -1.112 0.000 1.519 118 W HN 0.317 nan 8.180 nan 0.000 0.431 119 L N 8.124 129.286 121.223 -0.102 0.000 2.617 119 L HA -0.082 4.264 4.340 0.009 0.000 0.282 119 L C 0.070 176.774 176.870 -0.276 0.000 1.174 119 L CA 0.599 55.082 54.840 -0.596 0.000 1.016 119 L CB -1.263 40.372 42.059 -0.706 0.000 1.337 119 L HN 0.571 nan 8.230 nan 0.000 0.460 120 W N 2.883 124.149 121.300 -0.057 0.000 3.228 120 W HA -0.155 4.511 4.660 0.009 0.000 0.446 120 W C -2.098 174.188 176.519 -0.389 0.000 1.821 120 W CA -1.391 55.868 57.345 -0.144 0.000 0.492 120 W CB -1.085 28.351 29.460 -0.040 0.000 2.865 120 W HN 0.384 nan 8.180 nan 0.000 0.483 121 P HA 0.289 nan 4.420 nan 0.000 0.274 121 P C 0.665 177.718 177.300 -0.413 0.000 1.231 121 P CA 0.180 62.740 63.100 -0.900 0.000 0.790 121 P CB 0.853 31.632 31.700 -1.535 0.000 0.951 122 G N 1.491 110.131 108.800 -0.266 0.000 2.580 122 G HA2 0.142 4.108 3.960 0.009 0.000 0.278 122 G HA3 0.142 4.108 3.960 0.009 0.000 0.278 122 G C 0.969 175.776 174.900 -0.156 0.000 1.212 122 G CA -0.804 44.187 45.100 -0.182 0.000 0.939 122 G HN 0.710 nan 8.290 nan 0.000 0.513 123 W N -0.559 120.685 121.300 -0.093 0.000 2.468 123 W HA -0.015 4.650 4.660 0.009 0.000 0.262 123 W C 1.153 177.623 176.519 -0.081 0.000 1.241 123 W CA 0.089 57.378 57.345 -0.093 0.000 1.232 123 W CB -0.324 29.099 29.460 -0.063 0.000 1.124 123 W HN 0.405 nan 8.180 nan 0.000 0.597 124 R N 0.875 121.197 120.500 -0.296 0.000 2.320 124 R HA 0.007 4.353 4.340 0.009 0.000 0.211 124 R C 0.765 177.017 176.300 -0.080 0.000 0.931 124 R CA 0.631 56.601 56.100 -0.218 0.000 1.071 124 R CB -0.011 30.058 30.300 -0.386 0.000 1.025 124 R HN 0.197 nan 8.270 nan 0.000 0.495 125 D N 0.036 120.375 120.400 -0.102 0.000 2.470 125 D HA -0.045 4.601 4.640 0.009 0.000 0.238 125 D C 1.419 177.617 176.300 -0.170 0.000 1.054 125 D CA 0.058 54.025 54.000 -0.055 0.000 0.896 125 D CB 0.220 40.918 40.800 -0.170 0.000 1.118 125 D HN 0.016 nan 8.370 nan 0.000 0.497 126 K N 1.676 121.940 120.400 -0.226 0.000 2.127 126 K HA -0.242 4.084 4.320 0.009 0.000 0.212 126 K C 2.036 178.557 176.600 -0.132 0.000 1.050 126 K CA 1.254 57.418 56.287 -0.204 0.000 0.929 126 K CB 0.106 32.527 32.500 -0.132 0.000 0.715 126 K HN -0.057 nan 8.250 nan 0.000 0.457 127 R N -0.399 119.998 120.500 -0.172 0.000 2.115 127 R HA -0.115 4.231 4.340 0.009 0.000 0.230 127 R C 1.890 178.124 176.300 -0.110 0.000 1.111 127 R CA 1.360 57.352 56.100 -0.181 0.000 0.976 127 R CB -0.128 29.994 30.300 -0.297 0.000 0.870 127 R HN 0.461 nan 8.270 nan 0.000 0.445 128 H N -0.089 119.021 119.070 0.068 0.000 2.415 128 H HA -0.008 4.554 4.556 0.009 0.000 0.297 128 H C 2.096 177.542 175.328 0.197 0.000 1.048 128 H CA 0.447 56.580 56.048 0.140 0.000 1.365 128 H CB 0.015 29.898 29.762 0.203 0.000 1.421 128 H HN 0.063 nan 8.280 nan 0.000 0.533 129 L N 0.875 122.268 121.223 0.284 0.000 1.989 129 L HA -0.166 4.179 4.340 0.009 0.000 0.211 129 L C 2.378 179.355 176.870 0.177 0.000 1.071 129 L CA 1.636 56.634 54.840 0.263 0.000 0.749 129 L CB -1.431 40.656 42.059 0.048 0.000 0.890 129 L HN 0.243 nan 8.230 nan 0.000 0.431 130 T N -0.631 113.986 114.554 0.104 0.000 2.624 130 T HA -0.296 4.060 4.350 0.009 0.000 0.266 130 T C 1.736 176.503 174.700 0.111 0.000 1.050 130 T CA 2.633 64.791 62.100 0.098 0.000 1.163 130 T CB -0.487 68.418 68.868 0.062 0.000 0.861 130 T HN 0.593 nan 8.240 nan 0.000 0.443 131 T N 0.320 114.943 114.554 0.114 0.000 3.054 131 T HA 0.113 4.469 4.350 0.009 0.000 0.259 131 T C 1.944 176.693 174.700 0.082 0.000 1.092 131 T CA 0.625 62.776 62.100 0.085 0.000 1.121 131 T CB -0.307 68.613 68.868 0.087 0.000 0.912 131 T HN 0.211 nan 8.240 nan 0.000 0.489 132 L N 1.785 123.094 121.223 0.143 0.000 1.994 132 L HA 0.077 4.422 4.340 0.009 0.000 0.208 132 L C 2.477 179.397 176.870 0.083 0.000 1.071 132 L CA 1.691 56.622 54.840 0.152 0.000 0.745 132 L CB -0.991 41.228 42.059 0.266 0.000 0.892 132 L HN 0.168 nan 8.230 nan 0.000 0.431 133 V N -0.060 119.913 119.914 0.097 0.000 2.295 133 V HA -0.291 3.834 4.120 0.009 0.000 0.246 133 V C 2.647 178.709 176.094 -0.053 0.000 1.049 133 V CA 2.101 64.426 62.300 0.042 0.000 1.024 133 V CB -0.806 31.079 31.823 0.103 0.000 0.648 133 V HN 0.501 nan 8.190 nan 0.000 0.447 134 K N 0.288 120.652 120.400 -0.061 0.000 1.980 134 K HA -0.263 4.063 4.320 0.009 0.000 0.223 134 K C 2.147 178.544 176.600 -0.338 0.000 1.052 134 K CA 2.437 58.528 56.287 -0.326 0.000 0.974 134 K CB -0.259 32.121 32.500 -0.200 0.000 0.734 134 K HN 0.546 nan 8.250 nan 0.000 0.447 135 E N -0.017 120.072 120.200 -0.184 0.000 2.347 135 E HA -0.138 4.217 4.350 0.009 0.000 0.196 135 E C 1.998 178.506 176.600 -0.153 0.000 1.008 135 E CA 0.259 56.572 56.400 -0.145 0.000 0.852 135 E CB 0.021 29.677 29.700 -0.073 0.000 0.783 135 E HN 0.312 nan 8.360 nan 0.000 0.505 136 M N 1.221 120.704 119.600 -0.195 0.000 2.103 136 M HA -0.246 4.239 4.480 0.009 0.000 0.255 136 M C 2.227 178.219 176.300 -0.513 0.000 1.074 136 M CA 1.672 56.757 55.300 -0.359 0.000 1.090 136 M CB -0.476 31.862 32.600 -0.438 0.000 1.325 136 M HN -0.079 nan 8.290 nan 0.000 0.403 137 K N 0.044 120.211 120.400 -0.388 0.000 2.217 137 K HA 0.027 4.352 4.320 0.009 0.000 0.202 137 K C 1.721 178.284 176.600 -0.061 0.000 1.051 137 K CA 1.492 57.644 56.287 -0.225 0.000 0.952 137 K CB -0.374 32.045 32.500 -0.136 0.000 0.736 137 K HN 0.253 nan 8.250 nan 0.000 0.453 138 A N 0.553 123.317 122.820 -0.093 0.000 1.898 138 A HA -0.140 4.185 4.320 0.009 0.000 0.216 138 A C 2.124 179.732 177.584 0.041 0.000 1.181 138 A CA 1.782 53.804 52.037 -0.025 0.000 0.620 138 A CB -0.667 18.305 19.000 -0.046 0.000 0.819 138 A HN 0.495 nan 8.150 nan 0.000 0.442 139 E N -0.444 119.786 120.200 0.051 0.000 2.031 139 E HA -0.171 4.184 4.350 0.009 0.000 0.193 139 E C 1.573 178.345 176.600 0.287 0.000 0.994 139 E CA 1.519 58.006 56.400 0.146 0.000 0.800 139 E CB -0.475 29.320 29.700 0.158 0.000 0.752 139 E HN 0.474 nan 8.360 nan 0.000 0.447 140 F N 0.014 119.962 119.950 -0.004 0.000 2.202 140 F HA -0.126 4.407 4.527 0.009 0.000 0.301 140 F C 2.469 178.279 175.800 0.016 0.000 1.082 140 F CA 1.056 59.062 58.000 0.010 0.000 1.313 140 F CB -1.169 37.841 39.000 0.017 0.000 1.024 140 F HN 0.076 nan 8.300 nan 0.000 0.495 141 V N -0.431 119.608 119.914 0.208 0.000 2.719 141 V HA -0.188 3.938 4.120 0.009 0.000 0.252 141 V C 2.541 178.687 176.094 0.086 0.000 1.065 141 V CA 1.534 63.907 62.300 0.122 0.000 1.086 141 V CB -0.236 31.640 31.823 0.090 0.000 0.700 141 V HN 0.200 nan 8.190 nan 0.000 0.467 142 R N -0.108 120.445 120.500 0.088 0.000 2.062 142 R HA -0.096 4.249 4.340 0.009 0.000 0.229 142 R C 2.461 178.789 176.300 0.047 0.000 1.128 142 R CA 1.626 57.762 56.100 0.060 0.000 0.960 142 R CB -0.401 29.934 30.300 0.057 0.000 0.855 142 R HN 0.548 nan 8.270 nan 0.000 0.432 143 E N 0.392 120.623 120.200 0.051 0.000 2.118 143 E HA -0.183 4.173 4.350 0.009 0.000 0.195 143 E C 1.575 178.176 176.600 0.000 0.000 0.992 143 E CA 1.394 57.802 56.400 0.013 0.000 0.804 143 E CB -0.058 29.628 29.700 -0.023 0.000 0.741 143 E HN 0.416 nan 8.360 nan 0.000 0.458 144 A N 1.208 124.035 122.820 0.012 0.000 2.070 144 A HA -0.206 4.120 4.320 0.009 0.000 0.220 144 A C 1.963 179.554 177.584 0.013 0.000 1.159 144 A CA 1.372 53.414 52.037 0.009 0.000 0.656 144 A CB -0.510 18.507 19.000 0.029 0.000 0.800 144 A HN 0.405 nan 8.150 nan 0.000 0.453 145 Q N -0.314 119.498 119.800 0.019 0.000 2.500 145 Q HA 0.069 4.415 4.340 0.009 0.000 0.213 145 Q C 1.763 177.769 176.000 0.010 0.000 0.974 145 Q CA 0.755 56.568 55.803 0.017 0.000 0.918 145 Q CB -0.483 28.267 28.738 0.020 0.000 0.980 145 Q HN 0.621 nan 8.270 nan 0.000 0.505 146 A N 1.475 124.298 122.820 0.005 0.000 2.239 146 A HA 0.271 4.596 4.320 0.009 0.000 0.209 146 A C 1.289 178.871 177.584 -0.003 0.000 1.171 146 A CA 0.624 52.660 52.037 -0.001 0.000 0.768 146 A CB -0.528 18.468 19.000 -0.006 0.000 0.790 146 A HN 0.475 nan 8.150 nan 0.000 0.478 147 G N -1.177 107.623 108.800 -0.001 0.000 2.470 147 G HA2 0.075 4.040 3.960 0.009 0.000 0.286 147 G HA3 0.075 4.040 3.960 0.009 0.000 0.286 147 G C -0.041 174.854 174.900 -0.008 0.000 1.115 147 G CA 0.539 45.637 45.100 -0.002 0.000 1.122 147 G HN 1.450 nan 8.290 nan 0.000 0.522 148 T N -0.633 113.916 114.554 -0.009 0.000 2.830 148 T HA 0.461 4.816 4.350 0.009 0.000 0.322 148 T C -0.663 174.029 174.700 -0.013 0.000 1.501 148 T CA -0.494 61.596 62.100 -0.016 0.000 1.036 148 T CB 1.319 70.171 68.868 -0.026 0.000 1.379 148 T HN 0.262 nan 8.240 nan 0.000 0.493 149 E N 2.697 122.888 120.200 -0.015 0.000 2.406 149 E HA -0.001 4.354 4.350 0.009 0.000 0.258 149 E C 0.409 177.004 176.600 -0.009 0.000 1.043 149 E CA 0.064 56.461 56.400 -0.006 0.000 0.929 149 E CB 0.686 30.381 29.700 -0.007 0.000 0.969 149 E HN 0.561 nan 8.360 nan 0.000 0.462 150 Q N 3.844 123.650 119.800 0.011 0.000 2.304 150 Q HA -0.080 4.265 4.340 0.009 0.000 0.315 150 Q C -0.423 175.581 176.000 0.007 0.000 1.075 150 Q CA 0.119 55.934 55.803 0.020 0.000 0.988 150 Q CB 0.440 29.220 28.738 0.071 0.000 1.146 150 Q HN 0.462 nan 8.270 nan 0.000 0.383 151 L N 3.898 125.066 121.223 -0.092 0.000 2.467 151 L HA 0.112 4.458 4.340 0.009 0.000 0.270 151 L C 0.143 177.095 176.870 0.137 0.000 1.205 151 L CA -0.130 54.622 54.840 -0.147 0.000 0.828 151 L CB 0.294 41.917 42.059 -0.727 0.000 1.101 151 L HN 0.627 nan 8.230 nan 0.000 0.479 152 L N 2.833 124.178 121.223 0.204 0.000 2.343 152 L HA 0.467 4.812 4.340 0.009 0.000 0.275 152 L C -0.642 176.450 176.870 0.370 0.000 1.056 152 L CA -0.595 54.412 54.840 0.279 0.000 0.804 152 L CB 1.611 43.820 42.059 0.249 0.000 1.203 152 L HN 0.357 nan 8.230 nan 0.000 0.440 153 L N 2.685 124.050 121.223 0.237 0.000 2.406 153 L HA 0.534 4.879 4.340 0.009 0.000 0.270 153 L C -0.268 176.565 176.870 -0.062 0.000 0.982 153 L CA 0.174 55.069 54.840 0.090 0.000 0.843 153 L CB 1.653 43.656 42.059 -0.094 0.000 1.225 153 L HN 0.706 nan 8.230 nan 0.000 0.412 154 S N 3.748 119.350 115.700 -0.163 0.000 2.671 154 S HA 1.033 5.508 4.470 0.009 0.000 0.299 154 S C -0.721 173.744 174.600 -0.225 0.000 1.116 154 S CA -0.190 57.751 58.200 -0.432 0.000 0.912 154 S CB 2.013 64.523 63.200 -1.151 0.000 1.130 154 S HN 1.155 nan 8.310 nan 0.000 0.501 155 A N 0.339 123.029 122.820 -0.216 0.000 2.486 155 A HA 0.874 5.199 4.320 0.009 0.000 0.300 155 A C -0.375 177.244 177.584 0.060 0.000 1.048 155 A CA -0.559 51.472 52.037 -0.009 0.000 0.696 155 A CB 1.292 20.319 19.000 0.045 0.000 1.278 155 A HN 1.730 nan 8.150 nan 0.000 0.405 156 A N 1.452 124.378 122.820 0.177 0.000 2.276 156 A HA 0.626 4.951 4.320 0.009 0.000 0.300 156 A C -0.467 177.260 177.584 0.240 0.000 1.235 156 A CA -0.287 51.892 52.037 0.238 0.000 0.867 156 A CB 0.172 19.351 19.000 0.298 0.000 1.137 156 A HN 1.185 nan 8.150 nan 0.000 0.527 157 V N 2.303 122.270 119.914 0.088 0.000 2.604 157 V HA 0.471 4.596 4.120 0.009 0.000 0.305 157 V C 0.875 176.746 176.094 -0.371 0.000 1.043 157 V CA -0.326 61.855 62.300 -0.198 0.000 0.888 157 V CB 1.944 33.483 31.823 -0.473 0.000 0.995 157 V HN 1.053 nan 8.190 nan 0.000 0.429 158 T N 2.710 116.727 114.554 -0.895 0.000 2.802 158 T HA 0.385 4.740 4.350 0.009 0.000 0.305 158 T C 0.847 175.155 174.700 -0.653 0.000 1.053 158 T CA 0.496 61.908 62.100 -1.147 0.000 1.058 158 T CB 1.228 68.876 68.868 -2.034 0.000 0.988 158 T HN 0.992 nan 8.240 nan 0.000 0.539 159 A N 2.030 124.545 122.820 -0.510 0.000 2.470 159 A HA 0.560 4.886 4.320 0.009 0.000 0.251 159 A C 1.007 178.525 177.584 -0.110 0.000 1.245 159 A CA 0.086 51.957 52.037 -0.276 0.000 0.932 159 A CB -0.151 18.711 19.000 -0.230 0.000 1.037 159 A HN 1.030 nan 8.150 nan 0.000 0.522 160 G N -0.233 108.448 108.800 -0.198 0.000 2.338 160 G HA2 0.370 4.335 3.960 0.009 0.000 0.298 160 G HA3 0.370 4.335 3.960 0.009 0.000 0.298 160 G C 0.775 175.601 174.900 -0.124 0.000 1.140 160 G CA -0.367 44.697 45.100 -0.059 0.000 0.860 160 G HN 0.066 nan 8.290 nan 0.000 0.470 161 K N 2.021 122.312 120.400 -0.181 0.000 2.013 161 K HA -0.216 4.109 4.320 0.009 0.000 0.225 161 K C 2.401 178.878 176.600 -0.204 0.000 1.056 161 K CA 1.646 57.699 56.287 -0.391 0.000 0.971 161 K CB -0.392 31.622 32.500 -0.811 0.000 0.731 161 K HN 0.664 nan 8.250 nan 0.000 0.450 162 I N 0.614 121.087 120.570 -0.163 0.000 2.151 162 I HA -0.322 3.854 4.170 0.009 0.000 0.243 162 I C 2.503 178.587 176.117 -0.055 0.000 1.080 162 I CA 1.508 62.759 61.300 -0.082 0.000 1.339 162 I CB -0.460 37.520 38.000 -0.033 0.000 1.039 162 I HN 0.228 nan 8.210 nan 0.000 0.409 163 A N 0.792 123.557 122.820 -0.091 0.000 1.933 163 A HA -0.151 4.175 4.320 0.009 0.000 0.218 163 A C 2.299 179.864 177.584 -0.032 0.000 1.175 163 A CA 1.491 53.455 52.037 -0.122 0.000 0.628 163 A CB -0.693 18.121 19.000 -0.310 0.000 0.814 163 A HN 0.398 nan 8.150 nan 0.000 0.444 164 I N -0.458 120.089 120.570 -0.040 0.000 2.193 164 I HA -0.180 3.996 4.170 0.009 0.000 0.240 164 I C 1.899 178.092 176.117 0.126 0.000 1.084 164 I CA 1.299 62.628 61.300 0.048 0.000 1.365 164 I CB -0.360 37.615 38.000 -0.042 0.000 1.064 164 I HN 0.210 nan 8.210 nan 0.000 0.410 165 D N 0.527 120.974 120.400 0.078 0.000 2.123 165 D HA -0.209 4.436 4.640 0.009 0.000 0.196 165 D C 2.149 178.468 176.300 0.031 0.000 0.992 165 D CA 1.102 55.135 54.000 0.055 0.000 0.833 165 D CB -0.271 40.555 40.800 0.043 0.000 0.954 165 D HN 0.220 nan 8.370 nan 0.000 0.455 166 R N 0.042 120.559 120.500 0.030 0.000 2.088 166 R HA -0.089 4.256 4.340 0.009 0.000 0.232 166 R C 1.528 177.834 176.300 0.009 0.000 1.136 166 R CA 1.859 57.984 56.100 0.041 0.000 0.926 166 R CB -0.270 30.070 30.300 0.066 0.000 0.837 166 R HN 0.191 nan 8.270 nan 0.000 0.429 167 G N -1.344 107.403 108.800 -0.088 0.000 3.993 167 G HA2 0.208 4.173 3.960 0.009 0.000 0.294 167 G HA3 0.208 4.173 3.960 0.009 0.000 0.294 167 G C -1.127 173.437 174.900 -0.561 0.000 1.043 167 G CA -0.326 44.581 45.100 -0.321 0.000 0.839 167 G HN 0.176 nan 8.290 nan 0.000 0.516 168 Y N 0.062 120.292 120.300 -0.118 0.000 2.331 168 Y HA 0.319 4.875 4.550 0.009 0.000 0.326 168 Y C -0.836 175.007 175.900 -0.096 0.000 1.020 168 Y CA -1.462 56.569 58.100 -0.116 0.000 1.136 168 Y CB 2.221 40.603 38.460 -0.131 0.000 1.157 168 Y HN 0.013 nan 8.280 nan 0.000 0.444 169 D N 4.297 124.728 120.400 0.052 0.000 2.631 169 D HA 0.171 4.817 4.640 0.009 0.000 0.227 169 D C 1.192 177.502 176.300 0.016 0.000 1.146 169 D CA 0.168 54.176 54.000 0.014 0.000 1.009 169 D CB 0.170 40.971 40.800 0.001 0.000 1.057 169 D HN 0.451 nan 8.370 nan 0.000 0.509 170 I N 1.363 121.932 120.570 -0.001 0.000 2.113 170 I HA -0.343 3.832 4.170 0.009 0.000 0.242 170 I C 2.336 178.419 176.117 -0.056 0.000 1.064 170 I CA 1.151 62.427 61.300 -0.040 0.000 1.320 170 I CB -1.405 36.527 38.000 -0.113 0.000 1.028 170 I HN 0.305 nan 8.210 nan 0.000 0.406 171 A N 0.239 123.017 122.820 -0.070 0.000 1.915 171 A HA -0.282 4.044 4.320 0.009 0.000 0.220 171 A C 2.252 179.791 177.584 -0.075 0.000 1.198 171 A CA 2.129 54.123 52.037 -0.071 0.000 0.647 171 A CB -0.724 18.236 19.000 -0.065 0.000 0.825 171 A HN 0.614 nan 8.150 nan 0.000 0.456 172 Q N -1.152 118.614 119.800 -0.058 0.000 2.250 172 Q HA 0.065 4.410 4.340 0.009 0.000 0.200 172 Q C 2.089 178.037 176.000 -0.087 0.000 0.941 172 Q CA 1.102 56.859 55.803 -0.076 0.000 0.872 172 Q CB -0.132 28.600 28.738 -0.010 0.000 0.965 172 Q HN 0.967 nan 8.270 nan 0.000 0.480 173 I N -2.587 117.978 120.570 -0.008 0.000 2.928 173 I HA 0.018 4.193 4.170 0.009 0.000 0.266 173 I C 1.814 177.925 176.117 -0.009 0.000 1.234 173 I CA 0.668 61.994 61.300 0.044 0.000 1.483 173 I CB 0.103 38.157 38.000 0.090 0.000 1.097 173 I HN -0.165 nan 8.210 nan 0.000 0.455 174 S N 1.790 117.456 115.700 -0.056 0.000 2.436 174 S HA -0.027 4.449 4.470 0.009 0.000 0.228 174 S C 1.926 176.474 174.600 -0.086 0.000 1.014 174 S CA 1.007 59.173 58.200 -0.056 0.000 0.950 174 S CB -0.287 62.879 63.200 -0.056 0.000 0.784 174 S HN 0.649 nan 8.310 nan 0.000 0.504 175 R N -0.006 120.376 120.500 -0.196 0.000 2.310 175 R HA 0.157 4.502 4.340 0.009 0.000 0.202 175 R C 0.583 176.697 176.300 -0.310 0.000 0.933 175 R CA 0.723 56.668 56.100 -0.258 0.000 1.054 175 R CB -0.265 29.845 30.300 -0.316 0.000 0.985 175 R HN 0.374 nan 8.270 nan 0.000 0.489 176 H N -0.034 119.040 119.070 0.006 0.000 3.255 176 H HA 0.330 4.892 4.556 0.009 0.000 0.256 176 H C 0.377 175.698 175.328 -0.011 0.000 1.049 176 H CA -0.285 55.762 56.048 -0.002 0.000 1.202 176 H CB 0.655 30.411 29.762 -0.011 0.000 1.497 176 H HN 0.021 nan 8.280 nan 0.000 0.503 177 L N 1.236 122.506 121.223 0.078 0.000 2.379 177 L HA 0.140 4.486 4.340 0.009 0.000 0.269 177 L C 1.098 177.988 176.870 0.034 0.000 1.084 177 L CA -0.313 54.540 54.840 0.021 0.000 0.802 177 L CB 1.226 43.271 42.059 -0.024 0.000 1.175 177 L HN -0.019 nan 8.230 nan 0.000 0.448 178 D N 1.003 121.420 120.400 0.029 0.000 2.240 178 D HA 0.069 4.715 4.640 0.009 0.000 0.206 178 D C -0.227 176.195 176.300 0.204 0.000 0.963 178 D CA 1.149 55.220 54.000 0.119 0.000 0.863 178 D CB 0.520 41.424 40.800 0.174 0.000 0.973 178 D HN 0.329 nan 8.370 nan 0.000 0.501 179 F N -0.818 119.152 119.950 0.032 0.000 2.703 179 F HA 0.506 5.038 4.527 0.009 0.000 0.308 179 F C -1.976 173.844 175.800 0.033 0.000 1.126 179 F CA -1.316 56.693 58.000 0.016 0.000 0.959 179 F CB 0.935 39.922 39.000 -0.022 0.000 1.297 179 F HN -0.378 nan 8.300 nan 0.000 0.441 180 I N 2.439 123.140 120.570 0.219 0.000 2.433 180 I HA 0.415 4.591 4.170 0.009 0.000 0.292 180 I C -0.642 175.641 176.117 0.276 0.000 1.001 180 I CA -0.889 60.479 61.300 0.113 0.000 1.119 180 I CB 2.177 40.195 38.000 0.031 0.000 1.289 180 I HN 0.630 nan 8.210 nan 0.000 0.438 181 S N 6.880 122.741 115.700 0.268 0.000 2.438 181 S HA 0.473 4.948 4.470 0.009 0.000 0.293 181 S C -0.188 174.508 174.600 0.160 0.000 1.141 181 S CA -0.582 57.809 58.200 0.319 0.000 1.080 181 S CB 0.694 64.183 63.200 0.482 0.000 0.978 181 S HN 0.375 nan 8.310 nan 0.000 0.479 182 L N 4.171 125.458 121.223 0.108 0.000 2.283 182 L HA 0.240 4.585 4.340 0.009 0.000 0.287 182 L C 0.178 176.997 176.870 -0.084 0.000 1.073 182 L CA -0.561 54.272 54.840 -0.011 0.000 0.822 182 L CB 0.456 42.516 42.059 0.000 0.000 1.186 182 L HN 0.494 nan 8.230 nan 0.000 0.436 183 L N 4.410 125.505 121.223 -0.214 0.000 2.983 183 L HA -0.017 4.329 4.340 0.009 0.000 0.244 183 L C 1.146 177.573 176.870 -0.739 0.000 1.465 183 L CA 0.461 54.971 54.840 -0.550 0.000 1.147 183 L CB -1.309 40.535 42.059 -0.358 0.000 1.442 183 L HN 0.656 nan 8.230 nan 0.000 0.452 184 T N -2.015 112.274 114.554 -0.442 0.000 3.820 184 T HA 0.141 4.496 4.350 0.009 0.000 0.224 184 T C 0.393 175.026 174.700 -0.112 0.000 0.869 184 T CA -0.258 61.693 62.100 -0.249 0.000 0.932 184 T CB -0.953 67.956 68.868 0.068 0.000 1.259 184 T HN 0.487 nan 8.240 nan 0.000 0.676 185 Y N -2.428 117.765 120.300 -0.178 0.000 2.909 185 Y HA 0.540 5.095 4.550 0.009 0.000 0.239 185 Y C 0.019 175.912 175.900 -0.011 0.000 1.023 185 Y CA -1.394 56.716 58.100 0.017 0.000 1.124 185 Y CB -0.312 38.236 38.460 0.148 0.000 1.226 185 Y HN 0.179 nan 8.280 nan 0.000 0.652 186 D N -0.045 120.030 120.400 -0.541 0.000 2.501 186 D HA 0.250 4.896 4.640 0.009 0.000 0.226 186 D C 0.484 176.541 176.300 -0.405 0.000 1.198 186 D CA 0.115 53.842 54.000 -0.456 0.000 0.830 186 D CB 0.001 40.419 40.800 -0.637 0.000 1.014 186 D HN 0.320 nan 8.370 nan 0.000 0.496 187 F N -1.066 118.998 119.950 0.190 0.000 2.500 187 F HA 0.180 4.712 4.527 0.009 0.000 0.285 187 F C 2.172 178.099 175.800 0.212 0.000 1.088 187 F CA 0.405 58.504 58.000 0.166 0.000 1.432 187 F CB -0.001 39.084 39.000 0.142 0.000 1.131 187 F HN 0.152 nan 8.300 nan 0.000 0.582 188 H N -0.640 118.660 119.070 0.384 0.000 2.329 188 H HA 0.379 4.941 4.556 0.009 0.000 0.285 188 H C 1.425 176.939 175.328 0.310 0.000 1.062 188 H CA 1.434 57.661 56.048 0.298 0.000 1.511 188 H CB 0.268 30.193 29.762 0.273 0.000 1.471 188 H HN 0.178 nan 8.280 nan 0.000 0.613 189 G N 0.714 109.863 108.800 0.582 0.000 2.692 189 G HA2 -0.259 3.706 3.960 0.009 0.000 0.248 189 G HA3 -0.259 3.706 3.960 0.009 0.000 0.248 189 G C 0.915 176.157 174.900 0.569 0.000 1.340 189 G CA 1.163 46.561 45.100 0.495 0.000 0.896 189 G HN 0.857 nan 8.290 nan 0.000 0.570 190 A N -0.327 122.776 122.820 0.472 0.000 2.944 190 A HA 0.065 4.391 4.320 0.009 0.000 0.231 190 A C 1.439 179.430 177.584 0.677 0.000 0.846 190 A CA 3.915 56.280 52.037 0.547 0.000 1.139 190 A CB -0.646 18.619 19.000 0.441 0.000 0.635 190 A HN 2.481 nan 8.150 nan 0.000 0.477 191 W N -2.021 119.373 121.300 0.157 0.000 0.914 191 W HA 0.477 5.144 4.660 0.011 0.000 0.309 191 W C -0.525 176.013 176.519 0.031 0.000 0.853 191 W CA -1.143 56.268 57.345 0.111 0.000 1.608 191 W CB -0.556 29.006 29.460 0.169 0.000 1.509 191 W HN 0.285 nan 8.180 nan 0.000 0.499 192 R N 3.263 123.749 120.500 -0.023 0.000 2.480 192 R HA -0.116 4.230 4.340 0.009 0.000 0.303 192 R C 1.968 178.346 176.300 0.131 0.000 0.985 192 R CA 0.971 57.046 56.100 -0.041 0.000 1.051 192 R CB 0.792 31.042 30.300 -0.083 0.000 0.935 192 R HN 0.643 nan 8.270 nan 0.000 0.410 193 Q N 0.749 120.695 119.800 0.243 0.000 2.594 193 Q HA -0.157 4.188 4.340 0.009 0.000 0.220 193 Q C -0.349 175.717 176.000 0.111 0.000 0.983 193 Q CA 1.526 57.510 55.803 0.303 0.000 0.918 193 Q CB -0.363 28.538 28.738 0.271 0.000 0.945 193 Q HN 0.462 nan 8.270 nan 0.000 0.531 194 T N -0.443 114.144 114.554 0.056 0.000 2.918 194 T HA 0.463 4.819 4.350 0.009 0.000 0.283 194 T C -0.163 174.405 174.700 -0.221 0.000 1.001 194 T CA -0.939 61.120 62.100 -0.069 0.000 1.041 194 T CB 1.956 70.789 68.868 -0.058 0.000 1.028 194 T HN 0.045 nan 8.240 nan 0.000 0.511 195 V N 2.037 121.622 119.914 -0.549 0.000 2.479 195 V HA 0.563 4.689 4.120 0.009 0.000 0.281 195 V C 0.771 176.195 176.094 -1.116 0.000 1.031 195 V CA 0.567 62.186 62.300 -1.136 0.000 1.038 195 V CB 0.466 31.370 31.823 -1.532 0.000 0.981 195 V HN 1.131 nan 8.190 nan 0.000 0.478 196 G N 3.754 111.674 108.800 -1.466 0.000 2.690 196 G HA2 0.395 4.361 3.960 0.009 0.000 0.291 196 G HA3 0.395 4.361 3.960 0.009 0.000 0.291 196 G C -1.598 173.055 174.900 -0.411 0.000 1.403 196 G CA -0.561 43.766 45.100 -1.288 0.000 0.864 196 G HN 0.610 nan 8.290 nan 0.000 0.480 197 H N 0.092 119.142 119.070 -0.034 0.000 2.552 197 H HA 0.209 4.771 4.556 0.009 0.000 0.311 197 H C 1.482 176.963 175.328 0.255 0.000 1.071 197 H CA -0.039 56.171 56.048 0.269 0.000 1.307 197 H CB 1.180 31.146 29.762 0.341 0.000 1.416 197 H HN 0.838 nan 8.280 nan 0.000 0.464 198 H N 1.671 120.960 119.070 0.364 0.000 2.421 198 H HA -0.053 4.509 4.556 0.009 0.000 0.298 198 H C 0.445 176.081 175.328 0.514 0.000 1.087 198 H CA 0.937 57.245 56.048 0.433 0.000 1.330 198 H CB 0.287 30.236 29.762 0.313 0.000 1.388 198 H HN 0.304 nan 8.280 nan 0.000 0.526 199 S N 0.121 115.875 115.700 0.090 0.000 2.062 199 S HA 0.401 4.877 4.470 0.009 0.000 0.163 199 S C -3.067 171.607 174.600 0.122 0.000 1.612 199 S CA -1.572 56.765 58.200 0.228 0.000 1.251 199 S CB 0.892 64.133 63.200 0.068 0.000 1.174 199 S HN 0.085 nan 8.310 nan 0.000 0.428 200 P HA 0.207 nan 4.420 nan 0.000 0.275 200 P C 0.710 177.899 177.300 -0.185 0.000 1.227 200 P CA -0.741 62.280 63.100 -0.132 0.000 0.781 200 P CB 0.910 32.539 31.700 -0.118 0.000 0.906 201 L N 3.095 124.151 121.223 -0.280 0.000 2.102 201 L HA 0.280 4.626 4.340 0.009 0.000 0.202 201 L C 0.202 176.707 176.870 -0.608 0.000 1.076 201 L CA 1.802 56.338 54.840 -0.507 0.000 0.761 201 L CB -0.634 41.047 42.059 -0.631 0.000 0.921 201 L HN 0.159 nan 8.230 nan 0.000 0.444 202 F N -1.516 118.345 119.950 -0.148 0.000 2.697 202 F HA 0.471 5.003 4.527 0.009 0.000 0.386 202 F C 1.726 177.445 175.800 -0.135 0.000 1.154 202 F CA -0.824 57.106 58.000 -0.117 0.000 1.108 202 F CB 0.143 39.106 39.000 -0.061 0.000 1.429 202 F HN -0.401 nan 8.300 nan 0.000 0.509 203 R N 0.724 121.309 120.500 0.141 0.000 2.070 203 R HA 0.194 4.540 4.340 0.009 0.000 0.233 203 R C 0.236 176.497 176.300 -0.066 0.000 1.137 203 R CA 1.034 57.124 56.100 -0.017 0.000 0.945 203 R CB -0.881 29.392 30.300 -0.044 0.000 0.845 203 R HN 0.869 nan 8.270 nan 0.000 0.430 204 G N 0.912 109.687 108.800 -0.041 0.000 2.828 204 G HA2 -0.211 3.754 3.960 0.009 0.000 0.262 204 G HA3 -0.211 3.754 3.960 0.009 0.000 0.262 204 G C -0.022 174.827 174.900 -0.086 0.000 1.033 204 G CA 0.135 45.187 45.100 -0.080 0.000 1.248 204 G HN 0.392 nan 8.290 nan 0.000 0.551 205 N N -0.139 118.522 118.700 -0.065 0.000 2.580 205 N HA -0.137 4.609 4.740 0.009 0.000 0.193 205 N C 1.869 177.338 175.510 -0.069 0.000 1.075 205 N CA 1.583 54.592 53.050 -0.068 0.000 0.921 205 N CB 0.150 38.605 38.487 -0.054 0.000 0.950 205 N HN 0.870 nan 8.380 nan 0.000 0.449 206 E N 0.262 120.418 120.200 -0.074 0.000 2.060 206 E HA -0.044 4.312 4.350 0.009 0.000 0.189 206 E C 0.234 176.784 176.600 -0.085 0.000 0.974 206 E CA 0.519 56.877 56.400 -0.071 0.000 0.808 206 E CB 0.157 29.818 29.700 -0.065 0.000 0.768 206 E HN 0.242 nan 8.360 nan 0.000 0.453 207 D N -1.638 118.699 120.400 -0.106 0.000 2.198 207 D HA 0.350 4.995 4.640 0.009 0.000 0.247 207 D C 0.023 176.246 176.300 -0.128 0.000 1.010 207 D CA -0.042 53.891 54.000 -0.111 0.000 0.880 207 D CB 1.630 42.359 40.800 -0.117 0.000 1.209 207 D HN 0.008 nan 8.370 nan 0.000 0.451 208 A N 1.915 124.656 122.820 -0.131 0.000 1.884 208 A HA 0.159 4.484 4.320 0.009 0.000 0.212 208 A C 1.215 178.670 177.584 -0.215 0.000 1.265 208 A CA 0.231 52.173 52.037 -0.158 0.000 0.626 208 A CB -0.575 18.344 19.000 -0.136 0.000 0.943 208 A HN 0.494 nan 8.150 nan 0.000 0.466 209 S N 0.443 116.020 115.700 -0.205 0.000 2.576 209 S HA 0.319 4.794 4.470 0.009 0.000 0.272 209 S C 0.692 175.125 174.600 -0.278 0.000 1.352 209 S CA 0.811 58.852 58.200 -0.265 0.000 1.021 209 S CB -0.181 62.905 63.200 -0.191 0.000 0.887 209 S HN 2.002 nan 8.310 nan 0.000 0.542 210 S N 1.016 116.488 115.700 -0.381 0.000 3.766 210 S HA -0.185 4.290 4.470 0.009 0.000 0.416 210 S C 0.304 174.736 174.600 -0.280 0.000 0.902 210 S CA 1.265 59.294 58.200 -0.284 0.000 1.283 210 S CB -1.834 61.294 63.200 -0.119 0.000 0.891 210 S HN 1.005 nan 8.310 nan 0.000 0.556 211 R N 0.752 120.987 120.500 -0.441 0.000 2.066 211 R HA 0.235 4.580 4.340 0.009 0.000 0.224 211 R C 1.772 178.006 176.300 -0.111 0.000 1.122 211 R CA 1.353 57.266 56.100 -0.312 0.000 0.974 211 R CB -0.543 29.502 30.300 -0.425 0.000 0.871 211 R HN 0.427 nan 8.270 nan 0.000 0.435 212 F N 1.424 121.300 119.950 -0.124 0.000 2.127 212 F HA -0.215 4.317 4.527 0.009 0.000 0.299 212 F C 1.223 177.036 175.800 0.022 0.000 1.068 212 F CA 1.046 59.154 58.000 0.180 0.000 1.263 212 F CB -1.303 37.754 39.000 0.094 0.000 1.016 212 F HN -0.063 nan 8.300 nan 0.000 0.491 213 S N 1.381 117.100 115.700 0.031 0.000 4.139 213 S HA 0.307 4.782 4.470 0.009 0.000 0.215 213 S C -0.043 174.032 174.600 -0.875 0.000 1.390 213 S CA -0.292 57.734 58.200 -0.290 0.000 0.885 213 S CB -1.230 61.971 63.200 0.003 0.000 1.560 213 S HN 0.622 nan 8.310 nan 0.000 0.449 214 N N -1.253 116.552 118.700 -1.492 0.000 3.265 214 N HA 0.414 5.160 4.740 0.009 0.000 0.235 214 N C 0.242 175.301 175.510 -0.751 0.000 1.343 214 N CA -0.463 51.874 53.050 -1.189 0.000 0.904 214 N CB 0.190 38.412 38.487 -0.441 0.000 1.492 214 N HN -0.029 nan 8.380 nan 0.000 0.504 215 A N -0.116 122.527 122.820 -0.295 0.000 1.933 215 A HA -0.195 4.130 4.320 0.009 0.000 0.218 215 A C 1.617 179.111 177.584 -0.149 0.000 1.175 215 A CA 2.016 54.018 52.037 -0.058 0.000 0.628 215 A CB -0.928 17.994 19.000 -0.131 0.000 0.814 215 A HN 0.846 nan 8.150 nan 0.000 0.444 216 D N -1.623 118.628 120.400 -0.248 0.000 2.117 216 D HA -0.196 4.449 4.640 0.009 0.000 0.197 216 D C 1.719 178.136 176.300 0.194 0.000 0.987 216 D CA 1.492 55.472 54.000 -0.033 0.000 0.829 216 D CB -0.237 40.622 40.800 0.099 0.000 0.961 216 D HN 0.641 nan 8.370 nan 0.000 0.460 217 Y N 0.867 121.168 120.300 0.002 0.000 2.184 217 Y HA -0.108 4.447 4.550 0.009 0.000 0.290 217 Y C 2.449 178.397 175.900 0.081 0.000 1.129 217 Y CA 1.600 59.724 58.100 0.040 0.000 1.144 217 Y CB -0.141 38.317 38.460 -0.004 0.000 0.995 217 Y HN 0.025 nan 8.280 nan 0.000 0.513 218 A N -0.042 122.728 122.820 -0.084 0.000 1.903 218 A HA -0.268 4.057 4.320 0.009 0.000 0.219 218 A C 2.237 179.808 177.584 -0.021 0.000 1.191 218 A CA 2.431 54.422 52.037 -0.078 0.000 0.638 218 A CB -1.437 17.661 19.000 0.162 0.000 0.823 218 A HN 0.385 nan 8.150 nan 0.000 0.451 219 V N -0.271 119.680 119.914 0.062 0.000 2.270 219 V HA -0.218 3.907 4.120 0.009 0.000 0.245 219 V C 2.808 178.966 176.094 0.107 0.000 1.043 219 V CA 2.368 64.733 62.300 0.109 0.000 1.014 219 V CB -0.856 31.101 31.823 0.223 0.000 0.645 219 V HN 0.592 nan 8.190 nan 0.000 0.447 220 S N -1.163 114.631 115.700 0.157 0.000 2.382 220 S HA -0.231 4.244 4.470 0.009 0.000 0.228 220 S C 1.866 176.543 174.600 0.129 0.000 1.027 220 S CA 1.777 60.075 58.200 0.164 0.000 0.991 220 S CB -0.479 62.871 63.200 0.249 0.000 0.823 220 S HN 0.623 nan 8.310 nan 0.000 0.469 221 Y N 2.285 122.505 120.300 -0.133 0.000 2.097 221 Y HA -0.137 4.418 4.550 0.009 0.000 0.282 221 Y C 2.350 178.162 175.900 -0.146 0.000 1.152 221 Y CA 1.256 59.219 58.100 -0.228 0.000 1.136 221 Y CB -0.557 37.562 38.460 -0.567 0.000 0.975 221 Y HN 0.113 nan 8.280 nan 0.000 0.498 222 M N -0.363 119.153 119.600 -0.141 0.000 2.106 222 M HA -0.252 4.233 4.480 0.009 0.000 0.259 222 M C 2.301 178.514 176.300 -0.145 0.000 1.068 222 M CA 1.623 56.807 55.300 -0.192 0.000 1.100 222 M CB -1.427 31.110 32.600 -0.105 0.000 1.351 222 M HN 0.351 nan 8.290 nan 0.000 0.404 223 L N -1.296 119.888 121.223 -0.066 0.000 2.046 223 L HA -0.197 4.149 4.340 0.009 0.000 0.208 223 L C 2.790 179.623 176.870 -0.061 0.000 1.077 223 L CA 1.003 55.818 54.840 -0.040 0.000 0.747 223 L CB -0.717 41.345 42.059 0.005 0.000 0.896 223 L HN 0.261 nan 8.230 nan 0.000 0.432 224 R N 0.183 120.644 120.500 -0.066 0.000 2.096 224 R HA -0.109 4.236 4.340 0.009 0.000 0.235 224 R C 2.184 178.398 176.300 -0.142 0.000 1.127 224 R CA 1.088 57.149 56.100 -0.065 0.000 0.968 224 R CB -0.367 29.932 30.300 -0.002 0.000 0.861 224 R HN 0.274 nan 8.270 nan 0.000 0.440 225 L N -0.563 120.497 121.223 -0.271 0.000 2.187 225 L HA -0.128 4.217 4.340 0.009 0.000 0.213 225 L C 1.434 178.206 176.870 -0.164 0.000 1.100 225 L CA 2.296 56.962 54.840 -0.289 0.000 0.765 225 L CB -0.911 40.903 42.059 -0.409 0.000 0.904 225 L HN 0.577 nan 8.230 nan 0.000 0.437 226 G N -2.226 106.499 108.800 -0.125 0.000 2.198 226 G HA2 -0.109 3.856 3.960 0.009 0.000 0.156 226 G HA3 -0.109 3.856 3.960 0.009 0.000 0.156 226 G C 0.416 175.273 174.900 -0.072 0.000 1.012 226 G CA -0.045 45.005 45.100 -0.083 0.000 0.692 226 G HN 0.583 nan 8.290 nan 0.000 0.492 227 A N 1.358 124.130 122.820 -0.080 0.000 2.396 227 A HA 0.697 5.023 4.320 0.009 0.000 0.279 227 A C -1.537 176.028 177.584 -0.031 0.000 1.165 227 A CA -0.918 51.085 52.037 -0.057 0.000 0.824 227 A CB 0.053 19.013 19.000 -0.068 0.000 1.100 227 A HN 0.140 nan 8.150 nan 0.000 0.516 228 P HA 0.085 nan 4.420 nan 0.000 0.266 228 P C 1.005 178.313 177.300 0.013 0.000 1.193 228 P CA 0.674 63.773 63.100 -0.002 0.000 0.770 228 P CB 0.749 32.451 31.700 0.004 0.000 0.836 229 A N 3.981 126.810 122.820 0.015 0.000 1.835 229 A HA -0.236 4.089 4.320 0.009 0.000 0.215 229 A C 1.562 179.167 177.584 0.035 0.000 1.199 229 A CA 2.174 54.225 52.037 0.024 0.000 0.615 229 A CB -1.920 17.091 19.000 0.017 0.000 0.838 229 A HN 0.756 nan 8.150 nan 0.000 0.444 230 N N -0.782 117.938 118.700 0.034 0.000 2.760 230 N HA -0.122 4.623 4.740 0.009 0.000 0.200 230 N C 0.711 176.256 175.510 0.058 0.000 1.306 230 N CA 1.500 54.575 53.050 0.042 0.000 0.957 230 N CB -0.231 38.279 38.487 0.038 0.000 1.041 230 N HN 0.587 nan 8.380 nan 0.000 0.448 231 K N -0.799 119.642 120.400 0.068 0.000 2.517 231 K HA 0.254 4.579 4.320 0.009 0.000 0.210 231 K C -0.570 176.109 176.600 0.133 0.000 1.166 231 K CA -0.251 56.101 56.287 0.108 0.000 1.030 231 K CB 0.782 33.333 32.500 0.084 0.000 0.974 231 K HN 0.175 nan 8.250 nan 0.000 0.585 232 L N 2.298 123.579 121.223 0.097 0.000 2.282 232 L HA 0.388 4.734 4.340 0.009 0.000 0.288 232 L C -0.801 176.137 176.870 0.113 0.000 1.033 232 L CA -0.766 54.137 54.840 0.104 0.000 0.807 232 L CB 1.706 43.807 42.059 0.069 0.000 1.209 232 L HN -0.229 nan 8.230 nan 0.000 0.423 233 V N 5.402 125.408 119.914 0.153 0.000 2.409 233 V HA 0.324 4.449 4.120 0.009 0.000 0.291 233 V C 0.142 176.327 176.094 0.153 0.000 1.020 233 V CA -0.472 61.906 62.300 0.130 0.000 0.848 233 V CB 1.811 33.699 31.823 0.109 0.000 0.990 233 V HN 0.760 nan 8.190 nan 0.000 0.430 234 M N 4.245 123.930 119.600 0.140 0.000 2.105 234 M HA 0.511 4.996 4.480 0.009 0.000 0.350 234 M C 0.719 177.134 176.300 0.191 0.000 1.308 234 M CA -0.164 55.224 55.300 0.147 0.000 1.108 234 M CB 0.505 33.188 32.600 0.138 0.000 1.622 234 M HN 0.831 nan 8.290 nan 0.000 0.468 235 G N 6.104 115.039 108.800 0.225 0.000 2.398 235 G HA2 0.455 4.420 3.960 0.009 0.000 0.246 235 G HA3 0.455 4.420 3.960 0.009 0.000 0.246 235 G C -0.699 174.454 174.900 0.422 0.000 1.289 235 G CA -0.485 44.849 45.100 0.390 0.000 0.869 235 G HN 0.823 nan 8.290 nan 0.000 0.543 236 I N 3.946 124.738 120.570 0.371 0.000 2.478 236 I HA 0.286 4.461 4.170 0.009 0.000 0.287 236 I C -2.152 173.983 176.117 0.030 0.000 1.042 236 I CA -2.341 59.083 61.300 0.206 0.000 1.067 236 I CB 3.023 41.093 38.000 0.117 0.000 1.233 236 I HN 0.330 nan 8.210 nan 0.000 0.431 237 P HA 0.053 nan 4.420 nan 0.000 0.271 237 P C 0.054 177.244 177.300 -0.183 0.000 1.216 237 P CA 0.050 62.911 63.100 -0.398 0.000 0.776 237 P CB 1.619 32.969 31.700 -0.583 0.000 0.881 238 T N 1.856 116.398 114.554 -0.020 0.000 3.084 238 T HA 0.301 4.657 4.350 0.009 0.000 0.270 238 T C 0.067 174.851 174.700 0.139 0.000 1.008 238 T CA -0.231 61.898 62.100 0.047 0.000 0.900 238 T CB -0.458 68.488 68.868 0.129 0.000 1.084 238 T HN 0.414 nan 8.240 nan 0.000 0.538 239 F N -0.819 119.131 119.950 0.000 0.000 2.679 239 F HA 0.921 5.453 4.527 0.008 0.000 0.341 239 F C 0.168 175.982 175.800 0.023 0.000 1.095 239 F CA -1.597 56.385 58.000 -0.030 0.000 1.004 239 F CB 0.551 39.471 39.000 -0.133 0.000 1.388 239 F HN -0.114 nan 8.300 nan 0.000 0.505 240 G N -0.109 108.675 108.800 -0.025 0.000 2.714 240 G HA2 0.680 4.645 3.960 0.009 0.000 0.292 240 G HA3 0.680 4.645 3.960 0.009 0.000 0.292 240 G C -1.899 172.926 174.900 -0.125 0.000 1.308 240 G CA -1.381 43.672 45.100 -0.078 0.000 0.964 240 G HN 0.711 nan 8.290 nan 0.000 0.484 241 R N -0.133 120.262 120.500 -0.175 0.000 2.494 241 R HA 0.557 4.902 4.340 0.009 0.000 0.305 241 R C 0.046 176.208 176.300 -0.231 0.000 0.959 241 R CA -0.452 55.523 56.100 -0.208 0.000 0.864 241 R CB 1.901 32.097 30.300 -0.174 0.000 1.159 241 R HN 0.699 nan 8.270 nan 0.000 0.446 242 S N 1.967 117.417 115.700 -0.416 0.000 2.608 242 S HA 0.566 5.041 4.470 0.009 0.000 0.291 242 S C -0.974 173.218 174.600 -0.679 0.000 1.146 242 S CA -0.574 57.407 58.200 -0.365 0.000 1.043 242 S CB 0.953 63.998 63.200 -0.259 0.000 1.037 242 S HN 0.481 nan 8.310 nan 0.000 0.520 243 Y N -0.441 119.970 120.300 0.185 0.000 2.396 243 Y HA 0.354 4.909 4.550 0.008 0.000 0.332 243 Y C 0.018 176.009 175.900 0.151 0.000 1.034 243 Y CA -0.853 57.345 58.100 0.164 0.000 1.057 243 Y CB 1.997 40.583 38.460 0.211 0.000 1.220 243 Y HN 0.670 nan 8.280 nan 0.000 0.440 244 T N 5.130 119.786 114.554 0.172 0.000 2.737 244 T HA 0.369 4.724 4.350 0.009 0.000 0.296 244 T C 0.224 174.991 174.700 0.112 0.000 0.922 244 T CA -0.416 61.755 62.100 0.118 0.000 1.079 244 T CB -0.144 68.739 68.868 0.026 0.000 0.892 244 T HN 0.354 nan 8.240 nan 0.000 0.514 245 L N 2.363 123.675 121.223 0.147 0.000 2.461 245 L HA 0.317 4.662 4.340 0.009 0.000 0.272 245 L C 1.410 178.310 176.870 0.049 0.000 1.197 245 L CA -0.359 54.539 54.840 0.097 0.000 0.836 245 L CB 0.403 42.549 42.059 0.145 0.000 1.105 245 L HN 0.739 nan 8.230 nan 0.000 0.477 246 A N 1.553 124.385 122.820 0.020 0.000 2.308 246 A HA 0.296 4.621 4.320 0.009 0.000 0.217 246 A C 0.466 178.065 177.584 0.025 0.000 1.216 246 A CA 0.514 52.560 52.037 0.015 0.000 0.864 246 A CB -0.053 18.950 19.000 0.005 0.000 0.902 246 A HN 0.695 nan 8.150 nan 0.000 0.499 247 S N -1.970 113.750 115.700 0.033 0.000 2.552 247 S HA 0.329 4.805 4.470 0.009 0.000 0.272 247 S C 0.539 175.172 174.600 0.056 0.000 1.150 247 S CA 0.254 58.477 58.200 0.037 0.000 0.849 247 S CB 0.803 64.017 63.200 0.024 0.000 1.113 247 S HN 0.772 nan 8.310 nan 0.000 0.458 248 S N 0.207 115.941 115.700 0.058 0.000 2.520 248 S HA -0.111 4.365 4.470 0.009 0.000 0.249 248 S C 0.609 175.258 174.600 0.082 0.000 0.983 248 S CA 0.806 59.049 58.200 0.073 0.000 0.958 248 S CB -0.678 62.558 63.200 0.060 0.000 0.750 248 S HN 0.781 nan 8.310 nan 0.000 0.527 249 K N 0.890 121.327 120.400 0.062 0.000 2.416 249 K HA 0.182 4.507 4.320 0.009 0.000 0.283 249 K C 0.366 177.017 176.600 0.085 0.000 1.037 249 K CA 0.356 56.677 56.287 0.057 0.000 0.995 249 K CB 0.428 32.939 32.500 0.019 0.000 0.938 249 K HN 0.087 nan 8.250 nan 0.000 0.475 250 T N 2.197 116.834 114.554 0.137 0.000 2.987 250 T HA -0.024 4.331 4.350 0.009 0.000 0.248 250 T C -0.388 174.489 174.700 0.295 0.000 0.997 250 T CA -0.107 62.154 62.100 0.269 0.000 1.013 250 T CB 0.084 69.158 68.868 0.343 0.000 1.077 250 T HN 0.801 nan 8.240 nan 0.000 0.483 251 D N 2.049 122.555 120.400 0.176 0.000 2.362 251 D HA 0.074 4.719 4.640 0.009 0.000 0.238 251 D C 0.129 176.462 176.300 0.056 0.000 1.212 251 D CA -0.155 53.942 54.000 0.162 0.000 0.902 251 D CB 0.785 41.644 40.800 0.098 0.000 1.180 251 D HN 0.005 nan 8.370 nan 0.000 0.445 252 V N 0.367 120.327 119.914 0.075 0.000 2.585 252 V HA 0.446 4.571 4.120 0.009 0.000 0.296 252 V C 1.609 177.633 176.094 -0.117 0.000 1.035 252 V CA 0.940 63.188 62.300 -0.087 0.000 1.084 252 V CB 0.077 31.873 31.823 -0.044 0.000 0.953 252 V HN 1.050 nan 8.190 nan 0.000 0.483 253 G N 3.106 111.787 108.800 -0.198 0.000 2.296 253 G HA2 0.007 3.972 3.960 0.009 0.000 0.188 253 G HA3 0.007 3.972 3.960 0.009 0.000 0.188 253 G C 0.379 175.194 174.900 -0.141 0.000 1.000 253 G CA 0.040 45.055 45.100 -0.141 0.000 0.672 253 G HN 1.363 nan 8.290 nan 0.000 0.483 254 A N 1.083 123.789 122.820 -0.190 0.000 2.445 254 A HA 0.655 4.980 4.320 0.009 0.000 0.242 254 A C -1.638 175.848 177.584 -0.163 0.000 1.075 254 A CA -0.343 51.599 52.037 -0.159 0.000 0.777 254 A CB 0.062 18.958 19.000 -0.173 0.000 1.013 254 A HN 0.181 nan 8.150 nan 0.000 0.493 255 P HA 0.348 nan 4.420 nan 0.000 0.274 255 P C -0.759 176.505 177.300 -0.061 0.000 1.237 255 P CA -0.117 62.952 63.100 -0.051 0.000 0.793 255 P CB 0.525 32.219 31.700 -0.010 0.000 0.977 256 I N 1.364 121.922 120.570 -0.020 0.000 2.478 256 I HA 0.085 4.260 4.170 0.009 0.000 0.287 256 I C 1.268 177.342 176.117 -0.071 0.000 1.042 256 I CA -0.207 61.075 61.300 -0.030 0.000 1.067 256 I CB 1.489 39.485 38.000 -0.007 0.000 1.233 256 I HN 0.383 nan 8.210 nan 0.000 0.431 257 S N 4.120 119.754 115.700 -0.111 0.000 2.446 257 S HA 0.320 4.796 4.470 0.009 0.000 0.225 257 S C 0.764 175.094 174.600 -0.451 0.000 1.016 257 S CA 0.574 58.665 58.200 -0.182 0.000 0.943 257 S CB 0.539 63.688 63.200 -0.086 0.000 0.786 257 S HN 0.882 nan 8.310 nan 0.000 0.508 258 G N 0.294 108.836 108.800 -0.430 0.000 2.340 258 G HA2 0.425 4.390 3.960 0.009 0.000 0.299 258 G HA3 0.425 4.390 3.960 0.009 0.000 0.299 258 G C -2.926 171.804 174.900 -0.284 0.000 1.291 258 G CA -0.551 44.191 45.100 -0.595 0.000 0.841 258 G HN -0.129 nan 8.290 nan 0.000 0.500 259 P HA 0.157 nan 4.420 nan 0.000 0.229 259 P C 0.967 178.185 177.300 -0.137 0.000 1.150 259 P CA 2.140 65.159 63.100 -0.136 0.000 0.765 259 P CB -0.077 31.588 31.700 -0.057 0.000 0.783 260 G N 0.383 109.136 108.800 -0.078 0.000 2.862 260 G HA2 -0.170 3.795 3.960 0.009 0.000 0.686 260 G HA3 -0.170 3.795 3.960 0.009 0.000 0.686 260 G C -0.133 174.750 174.900 -0.029 0.000 1.134 260 G CA -0.454 44.611 45.100 -0.059 0.000 0.791 260 G HN 0.339 nan 8.290 nan 0.000 0.592 261 I N 0.453 121.026 120.570 0.005 0.000 2.945 261 I HA 0.653 4.828 4.170 0.009 0.000 0.292 261 I C -1.826 174.303 176.117 0.020 0.000 1.093 261 I CA -2.181 59.133 61.300 0.024 0.000 1.336 261 I CB 0.762 38.789 38.000 0.044 0.000 1.435 261 I HN 0.334 nan 8.210 nan 0.000 0.593 262 P HA 0.271 nan 4.420 nan 0.000 0.276 262 P C -0.287 177.037 177.300 0.039 0.000 1.261 262 P CA -0.282 62.854 63.100 0.060 0.000 0.800 262 P CB 0.662 32.418 31.700 0.095 0.000 1.066 263 G N -0.148 108.680 108.800 0.045 0.000 2.451 263 G HA2 0.212 4.178 3.960 0.009 0.000 0.303 263 G HA3 0.212 4.178 3.960 0.009 0.000 0.303 263 G C 0.698 175.609 174.900 0.019 0.000 1.166 263 G CA -0.525 44.595 45.100 0.034 0.000 0.884 263 G HN 0.484 nan 8.290 nan 0.000 0.514 264 R N 0.383 120.827 120.500 -0.093 0.000 2.241 264 R HA -0.004 4.342 4.340 0.009 0.000 0.224 264 R C 0.886 176.993 176.300 -0.321 0.000 1.101 264 R CA 1.622 57.561 56.100 -0.268 0.000 0.995 264 R CB -0.198 29.825 30.300 -0.463 0.000 0.870 264 R HN 0.565 nan 8.270 nan 0.000 0.463 265 F N -2.123 117.902 119.950 0.125 0.000 2.514 265 F HA 0.183 4.717 4.527 0.011 0.000 0.281 265 F C 2.328 178.243 175.800 0.191 0.000 1.060 265 F CA 0.386 58.488 58.000 0.171 0.000 1.397 265 F CB -0.182 38.964 39.000 0.244 0.000 1.129 265 F HN -0.081 nan 8.300 nan 0.000 0.620 266 T N -0.456 114.316 114.554 0.364 0.000 2.857 266 T HA -0.078 4.277 4.350 0.009 0.000 0.266 266 T C 0.699 175.641 174.700 0.402 0.000 1.048 266 T CA 0.779 63.102 62.100 0.373 0.000 1.139 266 T CB -0.241 68.770 68.868 0.238 0.000 0.874 266 T HN 0.060 nan 8.240 nan 0.000 0.455 267 K N 0.336 120.895 120.400 0.265 0.000 3.156 267 K HA -0.170 4.156 4.320 0.009 0.000 0.266 267 K C -1.477 175.271 176.600 0.246 0.000 0.966 267 K CA 0.196 56.599 56.287 0.193 0.000 0.719 267 K CB -1.348 31.225 32.500 0.122 0.000 1.333 267 K HN 0.415 nan 8.250 nan 0.000 0.468 268 W N 0.856 122.165 121.300 0.015 0.000 2.819 268 W HA 0.354 5.019 4.660 0.008 0.000 0.337 268 W C 0.104 176.622 176.519 -0.002 0.000 1.077 268 W CA -0.972 56.376 57.345 0.005 0.000 1.226 268 W CB 0.672 30.114 29.460 -0.030 0.000 1.419 268 W HN -0.247 nan 8.180 nan 0.000 0.502 269 K N 1.741 122.309 120.400 0.281 0.000 2.378 269 K HA 0.397 4.723 4.320 0.009 0.000 0.288 269 K C 0.915 177.581 176.600 0.109 0.000 1.057 269 K CA 0.595 56.975 56.287 0.155 0.000 0.971 269 K CB 0.273 32.858 32.500 0.142 0.000 0.975 269 K HN 0.860 nan 8.250 nan 0.000 0.475 270 G N 2.538 111.327 108.800 -0.018 0.000 2.157 270 G HA2 -0.243 3.722 3.960 0.009 0.000 0.239 270 G HA3 -0.243 3.722 3.960 0.009 0.000 0.239 270 G C 0.074 174.845 174.900 -0.214 0.000 0.982 270 G CA -0.283 44.735 45.100 -0.137 0.000 0.650 270 G HN 0.548 nan 8.290 nan 0.000 0.527 271 I N 0.228 120.662 120.570 -0.227 0.000 2.730 271 I HA 0.687 4.862 4.170 0.009 0.000 0.298 271 I C -0.381 175.562 176.117 -0.289 0.000 1.089 271 I CA -1.146 59.926 61.300 -0.381 0.000 1.041 271 I CB 2.131 39.587 38.000 -0.908 0.000 1.235 271 I HN -0.022 nan 8.210 nan 0.000 0.423 272 L N 4.516 125.594 121.223 -0.242 0.000 2.431 272 L HA 0.626 4.972 4.340 0.009 0.000 0.266 272 L C -0.355 176.404 176.870 -0.185 0.000 0.978 272 L CA -0.711 53.999 54.840 -0.217 0.000 0.822 272 L CB 2.099 44.005 42.059 -0.256 0.000 1.310 272 L HN 0.616 nan 8.230 nan 0.000 0.409 273 A N 1.160 123.798 122.820 -0.303 0.000 2.316 273 A HA 0.208 4.534 4.320 0.009 0.000 0.284 273 A C 0.340 177.707 177.584 -0.362 0.000 1.115 273 A CA -0.109 51.687 52.037 -0.401 0.000 0.812 273 A CB 0.295 18.743 19.000 -0.919 0.000 1.064 273 A HN 0.758 nan 8.150 nan 0.000 0.489 274 Y N 2.409 122.556 120.300 -0.254 0.000 2.139 274 Y HA -0.384 4.171 4.550 0.009 0.000 0.282 274 Y C 2.028 177.837 175.900 -0.151 0.000 1.179 274 Y CA 2.977 60.994 58.100 -0.137 0.000 1.161 274 Y CB -0.796 37.667 38.460 0.006 0.000 0.970 274 Y HN 0.865 nan 8.280 nan 0.000 0.511 275 Y N -1.193 118.979 120.300 -0.213 0.000 2.224 275 Y HA -0.117 4.439 4.550 0.009 0.000 0.289 275 Y C 2.122 177.774 175.900 -0.412 0.000 1.146 275 Y CA 1.366 59.229 58.100 -0.395 0.000 1.182 275 Y CB -1.360 36.800 38.460 -0.499 0.000 0.983 275 Y HN 0.139 nan 8.280 nan 0.000 0.524 276 E N 0.799 120.722 120.200 -0.461 0.000 2.077 276 E HA -0.130 4.226 4.350 0.009 0.000 0.193 276 E C 2.144 178.643 176.600 -0.167 0.000 0.989 276 E CA 1.477 57.754 56.400 -0.204 0.000 0.800 276 E CB -0.251 29.320 29.700 -0.214 0.000 0.746 276 E HN 0.565 nan 8.360 nan 0.000 0.452 277 I N 0.523 120.916 120.570 -0.295 0.000 2.286 277 I HA -0.327 3.848 4.170 0.009 0.000 0.248 277 I C 2.238 178.181 176.117 -0.290 0.000 1.115 277 I CA 0.601 61.708 61.300 -0.321 0.000 1.392 277 I CB -0.207 37.539 38.000 -0.425 0.000 1.065 277 I HN 0.282 nan 8.210 nan 0.000 0.418 278 c N 0.485 118.839 118.600 -0.410 0.000 2.410 278 c HA -0.192 4.383 4.570 0.009 0.000 0.281 278 c C 2.465 176.406 174.090 -0.249 0.000 1.318 278 c CA 1.391 57.507 56.329 -0.356 0.000 1.776 278 c CB -1.080 41.231 42.510 -0.331 0.000 1.942 278 c HN 0.580 nan 8.230 nan 0.000 0.508 279 D N -0.538 119.820 120.400 -0.071 0.000 2.213 279 D HA -0.096 4.550 4.640 0.009 0.000 0.205 279 D C 1.806 178.126 176.300 0.034 0.000 0.961 279 D CA 0.525 54.567 54.000 0.070 0.000 0.853 279 D CB -0.375 40.554 40.800 0.216 0.000 0.967 279 D HN 0.449 nan 8.370 nan 0.000 0.496 280 F N 0.480 120.350 119.950 -0.133 0.000 2.161 280 F HA -0.120 4.412 4.527 0.009 0.000 0.300 280 F C 1.702 177.408 175.800 -0.156 0.000 1.089 280 F CA 0.941 58.865 58.000 -0.127 0.000 1.282 280 F CB -0.130 38.766 39.000 -0.175 0.000 1.010 280 F HN -0.021 nan 8.300 nan 0.000 0.485 281 L N 0.203 121.364 121.223 -0.105 0.000 2.265 281 L HA -0.189 4.157 4.340 0.009 0.000 0.215 281 L C 0.728 177.459 176.870 -0.231 0.000 1.117 281 L CA 1.022 55.748 54.840 -0.191 0.000 0.782 281 L CB -1.308 40.624 42.059 -0.211 0.000 0.914 281 L HN 0.064 nan 8.230 nan 0.000 0.441 282 H N 0.298 119.294 119.070 -0.122 0.000 3.145 282 H HA 0.331 4.892 4.556 0.009 0.000 0.263 282 H C 1.402 176.635 175.328 -0.159 0.000 1.057 282 H CA 0.632 56.615 56.048 -0.108 0.000 1.477 282 H CB -0.116 29.605 29.762 -0.069 0.000 1.529 282 H HN 0.276 nan 8.280 nan 0.000 0.508 283 G N 2.070 110.856 108.800 -0.023 0.000 2.159 283 G HA2 -0.177 3.788 3.960 0.009 0.000 0.227 283 G HA3 -0.177 3.788 3.960 0.009 0.000 0.227 283 G C 0.488 175.302 174.900 -0.143 0.000 0.986 283 G CA 0.035 45.087 45.100 -0.081 0.000 0.651 283 G HN 0.889 nan 8.290 nan 0.000 0.523 284 A N -0.616 122.097 122.820 -0.177 0.000 2.247 284 A HA 0.894 5.220 4.320 0.009 0.000 0.313 284 A C 0.351 177.848 177.584 -0.144 0.000 1.109 284 A CA 0.510 52.428 52.037 -0.198 0.000 0.890 284 A CB 0.902 19.756 19.000 -0.242 0.000 1.239 284 A HN 0.729 nan 8.150 nan 0.000 0.506 285 T N 1.615 116.074 114.554 -0.158 0.000 2.809 285 T HA 0.506 4.862 4.350 0.009 0.000 0.296 285 T C -0.440 174.004 174.700 -0.427 0.000 1.015 285 T CA -0.219 61.727 62.100 -0.257 0.000 0.954 285 T CB 0.729 69.483 68.868 -0.189 0.000 0.950 285 T HN 0.663 nan 8.240 nan 0.000 0.450 286 T N 4.251 118.543 114.554 -0.437 0.000 2.882 286 T HA 0.503 4.858 4.350 0.009 0.000 0.287 286 T C -0.272 173.998 174.700 -0.716 0.000 0.992 286 T CA -0.773 61.077 62.100 -0.418 0.000 1.076 286 T CB 0.822 69.578 68.868 -0.186 0.000 0.961 286 T HN 0.515 nan 8.240 nan 0.000 0.490 287 H N 1.169 119.929 119.070 -0.517 0.000 2.941 287 H HA 0.716 5.277 4.556 0.008 0.000 0.344 287 H C -0.422 174.512 175.328 -0.655 0.000 1.235 287 H CA -0.969 54.655 56.048 -0.706 0.000 1.149 287 H CB 2.185 31.151 29.762 -1.326 0.000 1.885 287 H HN 0.501 nan 8.280 nan 0.000 0.558 288 R N 1.131 121.422 120.500 -0.349 0.000 2.522 288 R HA 0.230 4.575 4.340 0.009 0.000 0.273 288 R C -1.601 174.603 176.300 -0.161 0.000 1.133 288 R CA -0.577 55.357 56.100 -0.277 0.000 0.969 288 R CB 0.999 31.212 30.300 -0.144 0.000 1.235 288 R HN 0.224 nan 8.270 nan 0.000 0.433 289 F N 4.736 124.769 119.950 0.137 0.000 2.472 289 F HA 0.197 4.730 4.527 0.009 0.000 0.364 289 F C 1.897 177.725 175.800 0.047 0.000 1.090 289 F CA -0.525 57.539 58.000 0.107 0.000 1.188 289 F CB 0.944 39.995 39.000 0.085 0.000 1.105 289 F HN 0.559 nan 8.300 nan 0.000 0.536 290 R N 0.609 121.236 120.500 0.212 0.000 2.096 290 R HA -0.129 4.217 4.340 0.009 0.000 0.235 290 R C 1.042 177.422 176.300 0.134 0.000 1.127 290 R CA 1.813 57.990 56.100 0.129 0.000 0.968 290 R CB -0.250 30.104 30.300 0.089 0.000 0.861 290 R HN 0.466 nan 8.270 nan 0.000 0.440 291 D N 0.504 120.987 120.400 0.139 0.000 2.162 291 D HA -0.061 4.584 4.640 0.009 0.000 0.205 291 D C 1.821 178.262 176.300 0.234 0.000 0.964 291 D CA 0.954 55.035 54.000 0.136 0.000 0.847 291 D CB 0.118 40.950 40.800 0.054 0.000 0.988 291 D HN 0.319 nan 8.370 nan 0.000 0.480 292 Q N 0.267 120.161 119.800 0.156 0.000 2.297 292 Q HA -0.002 4.343 4.340 0.009 0.000 0.204 292 Q C -0.018 176.000 176.000 0.030 0.000 0.962 292 Q CA 0.283 56.130 55.803 0.074 0.000 0.879 292 Q CB 0.048 28.773 28.738 -0.022 0.000 0.947 292 Q HN 0.216 nan 8.270 nan 0.000 0.462 293 Q N -0.860 118.999 119.800 0.098 0.000 2.460 293 Q HA -0.153 4.193 4.340 0.009 0.000 0.311 293 Q C -1.401 174.559 176.000 -0.066 0.000 1.396 293 Q CA 0.421 56.248 55.803 0.041 0.000 0.838 293 Q CB -1.880 26.898 28.738 0.067 0.000 1.140 293 Q HN 0.280 nan 8.270 nan 0.000 0.415 294 V N -3.903 115.960 119.914 -0.086 0.000 3.049 294 V HA 0.945 5.070 4.120 0.009 0.000 0.309 294 V C -2.716 173.262 176.094 -0.194 0.000 1.148 294 V CA -2.235 59.923 62.300 -0.236 0.000 0.990 294 V CB 2.583 34.006 31.823 -0.667 0.000 1.039 294 V HN 0.046 nan 8.190 nan 0.000 0.430 295 P HA 0.646 nan 4.420 nan 0.000 0.287 295 P C -2.007 175.127 177.300 -0.277 0.000 1.290 295 P CA -0.484 62.403 63.100 -0.355 0.000 0.889 295 P CB 1.843 33.256 31.700 -0.479 0.000 1.190 296 Y N -1.585 118.525 120.300 -0.317 0.000 2.571 296 Y HA 0.844 5.399 4.550 0.008 0.000 0.341 296 Y C -1.849 173.982 175.900 -0.115 0.000 1.076 296 Y CA -1.516 56.426 58.100 -0.264 0.000 1.029 296 Y CB 0.948 39.038 38.460 -0.617 0.000 1.308 296 Y HN 0.615 nan 8.280 nan 0.000 0.461 297 A N 1.441 124.255 122.820 -0.010 0.000 2.435 297 A HA 0.885 5.210 4.320 0.009 0.000 0.304 297 A C -1.214 176.406 177.584 0.060 0.000 1.064 297 A CA -0.831 51.205 52.037 -0.001 0.000 0.727 297 A CB 1.717 20.801 19.000 0.141 0.000 1.284 297 A HN 0.805 nan 8.150 nan 0.000 0.415 298 T N 1.586 116.216 114.554 0.128 0.000 2.921 298 T HA 0.588 4.944 4.350 0.009 0.000 0.297 298 T C -0.825 173.952 174.700 0.129 0.000 1.013 298 T CA -0.556 61.684 62.100 0.235 0.000 0.990 298 T CB 1.325 70.387 68.868 0.324 0.000 1.023 298 T HN 0.660 nan 8.240 nan 0.000 0.447 299 K N 1.898 122.378 120.400 0.133 0.000 2.501 299 K HA 0.583 4.908 4.320 0.009 0.000 0.252 299 K C 0.804 177.439 176.600 0.057 0.000 0.934 299 K CA -0.081 56.169 56.287 -0.061 0.000 0.797 299 K CB 1.653 33.874 32.500 -0.465 0.000 1.270 299 K HN 0.827 nan 8.250 nan 0.000 0.431 300 G N 3.486 112.311 108.800 0.041 0.000 2.627 300 G HA2 -0.426 3.539 3.960 0.009 0.000 0.312 300 G HA3 -0.426 3.539 3.960 0.009 0.000 0.312 300 G C 0.397 175.374 174.900 0.128 0.000 1.299 300 G CA 0.879 46.022 45.100 0.072 0.000 0.989 300 G HN 0.894 nan 8.290 nan 0.000 0.547 301 N N 0.895 119.674 118.700 0.131 0.000 2.461 301 N HA 0.059 4.804 4.740 0.009 0.000 0.188 301 N C 0.563 176.205 175.510 0.220 0.000 1.134 301 N CA 0.953 54.095 53.050 0.154 0.000 0.878 301 N CB 0.172 38.725 38.487 0.109 0.000 0.972 301 N HN 0.599 nan 8.380 nan 0.000 0.456 302 Q N 0.126 120.089 119.800 0.272 0.000 2.256 302 Q HA 0.183 4.528 4.340 0.009 0.000 0.254 302 Q C -1.337 174.937 176.000 0.458 0.000 0.916 302 Q CA -0.154 55.858 55.803 0.348 0.000 0.932 302 Q CB 1.286 30.279 28.738 0.425 0.000 1.207 302 Q HN 0.438 nan 8.270 nan 0.000 0.426 303 W N 3.541 124.985 121.300 0.240 0.000 2.424 303 W HA 0.477 5.141 4.660 0.007 0.000 0.318 303 W C -1.328 175.337 176.519 0.244 0.000 1.016 303 W CA -0.565 56.951 57.345 0.285 0.000 1.268 303 W CB 1.078 30.697 29.460 0.265 0.000 1.297 303 W HN 0.257 nan 8.180 nan 0.000 0.428 304 V N 5.902 125.700 119.914 -0.194 0.000 2.417 304 V HA 0.712 4.838 4.120 0.009 0.000 0.291 304 V C 0.126 176.083 176.094 -0.228 0.000 1.024 304 V CA -0.909 61.262 62.300 -0.215 0.000 0.861 304 V CB 1.105 32.620 31.823 -0.514 0.000 0.985 304 V HN 0.633 nan 8.190 nan 0.000 0.436 305 A N 6.025 128.864 122.820 0.032 0.000 2.258 305 A HA 0.885 5.210 4.320 0.009 0.000 0.316 305 A C -0.855 176.785 177.584 0.093 0.000 1.279 305 A CA -0.363 51.682 52.037 0.013 0.000 0.876 305 A CB 0.375 19.529 19.000 0.257 0.000 1.170 305 A HN 1.174 nan 8.150 nan 0.000 0.520 306 Y N -0.617 119.621 120.300 -0.104 0.000 2.764 306 Y HA 0.742 5.298 4.550 0.009 0.000 0.331 306 Y C -1.641 174.334 175.900 0.124 0.000 1.280 306 Y CA -1.821 56.294 58.100 0.024 0.000 1.065 306 Y CB 0.549 39.010 38.460 0.002 0.000 1.319 306 Y HN 0.432 nan 8.280 nan 0.000 0.453 307 D N 1.330 121.745 120.400 0.024 0.000 2.375 307 D HA 0.388 5.033 4.640 0.009 0.000 0.247 307 D C -1.417 174.837 176.300 -0.077 0.000 1.061 307 D CA -0.344 53.585 54.000 -0.117 0.000 0.834 307 D CB 1.485 42.226 40.800 -0.098 0.000 1.247 307 D HN 0.627 nan 8.370 nan 0.000 0.489 308 D N 0.458 120.792 120.400 -0.110 0.000 2.467 308 D HA 0.149 4.794 4.640 0.009 0.000 0.245 308 D C 0.943 177.198 176.300 -0.074 0.000 1.038 308 D CA -0.623 53.368 54.000 -0.016 0.000 1.038 308 D CB 0.750 41.667 40.800 0.195 0.000 1.278 308 D HN 0.209 nan 8.370 nan 0.000 0.564 309 Q N -0.244 119.538 119.800 -0.030 0.000 2.124 309 Q HA -0.339 4.006 4.340 0.009 0.000 0.215 309 Q C 1.724 177.714 176.000 -0.017 0.000 1.015 309 Q CA 2.844 58.638 55.803 -0.015 0.000 0.890 309 Q CB -0.243 28.518 28.738 0.038 0.000 0.966 309 Q HN 0.804 nan 8.270 nan 0.000 0.412 310 E N -0.095 120.099 120.200 -0.011 0.000 2.112 310 E HA -0.126 4.229 4.350 0.009 0.000 0.190 310 E C 2.032 178.613 176.600 -0.032 0.000 0.979 310 E CA 1.285 57.677 56.400 -0.013 0.000 0.814 310 E CB -0.289 29.408 29.700 -0.005 0.000 0.762 310 E HN 0.241 nan 8.360 nan 0.000 0.460 311 S N 0.971 116.635 115.700 -0.060 0.000 2.383 311 S HA -0.139 4.336 4.470 0.009 0.000 0.229 311 S C 2.135 176.693 174.600 -0.071 0.000 1.030 311 S CA 1.310 59.460 58.200 -0.083 0.000 1.002 311 S CB -0.577 62.543 63.200 -0.132 0.000 0.829 311 S HN 0.214 nan 8.310 nan 0.000 0.467 312 V N 1.698 121.573 119.914 -0.065 0.000 2.667 312 V HA -0.034 4.092 4.120 0.009 0.000 0.252 312 V C 2.603 178.685 176.094 -0.020 0.000 1.065 312 V CA 1.800 64.072 62.300 -0.046 0.000 1.083 312 V CB -0.684 31.105 31.823 -0.057 0.000 0.692 312 V HN 0.489 nan 8.190 nan 0.000 0.468 313 K N 0.133 120.524 120.400 -0.015 0.000 2.103 313 K HA -0.092 4.233 4.320 0.009 0.000 0.204 313 K C 2.176 178.781 176.600 0.008 0.000 1.052 313 K CA 1.028 57.314 56.287 -0.001 0.000 0.945 313 K CB -0.283 32.218 32.500 0.001 0.000 0.722 313 K HN 0.400 nan 8.250 nan 0.000 0.443 314 N N 1.404 120.105 118.700 0.002 0.000 2.061 314 N HA -0.200 4.545 4.740 0.009 0.000 0.193 314 N C 1.458 176.978 175.510 0.018 0.000 1.030 314 N CA 1.446 54.505 53.050 0.014 0.000 0.856 314 N CB 0.138 38.621 38.487 -0.007 0.000 1.023 314 N HN 0.211 nan 8.380 nan 0.000 0.424 315 K N 0.689 121.078 120.400 -0.018 0.000 2.026 315 K HA -0.060 4.266 4.320 0.009 0.000 0.208 315 K C 2.193 178.834 176.600 0.069 0.000 1.048 315 K CA 1.128 57.406 56.287 -0.015 0.000 0.929 315 K CB -0.236 32.242 32.500 -0.037 0.000 0.713 315 K HN 0.147 nan 8.250 nan 0.000 0.439 316 A N 2.155 125.003 122.820 0.048 0.000 1.948 316 A HA -0.226 4.100 4.320 0.009 0.000 0.220 316 A C 2.155 179.774 177.584 0.059 0.000 1.177 316 A CA 1.549 53.616 52.037 0.050 0.000 0.636 316 A CB -0.475 18.537 19.000 0.020 0.000 0.815 316 A HN 0.257 nan 8.150 nan 0.000 0.449 317 R N -2.449 118.089 120.500 0.063 0.000 2.066 317 R HA -0.116 4.230 4.340 0.009 0.000 0.232 317 R C 2.195 178.547 176.300 0.086 0.000 1.131 317 R CA 1.508 57.644 56.100 0.060 0.000 0.955 317 R CB -0.607 29.729 30.300 0.059 0.000 0.851 317 R HN 0.690 nan 8.270 nan 0.000 0.432 318 Y N 1.984 122.283 120.300 -0.002 0.000 2.114 318 Y HA -0.282 4.273 4.550 0.009 0.000 0.282 318 Y C 2.227 178.134 175.900 0.012 0.000 1.165 318 Y CA 1.714 59.814 58.100 0.001 0.000 1.148 318 Y CB -0.285 38.137 38.460 -0.064 0.000 0.972 318 Y HN 0.041 nan 8.280 nan 0.000 0.504 319 L N 0.296 121.664 121.223 0.242 0.000 2.043 319 L HA -0.276 4.070 4.340 0.009 0.000 0.212 319 L C 2.295 179.191 176.870 0.043 0.000 1.075 319 L CA 1.846 56.781 54.840 0.158 0.000 0.752 319 L CB -0.408 41.736 42.059 0.142 0.000 0.891 319 L HN 0.202 nan 8.230 nan 0.000 0.432 320 K N -0.208 120.205 120.400 0.022 0.000 2.103 320 K HA -0.084 4.242 4.320 0.009 0.000 0.204 320 K C 1.843 178.423 176.600 -0.033 0.000 1.052 320 K CA 1.086 57.372 56.287 -0.002 0.000 0.945 320 K CB -0.222 32.276 32.500 -0.004 0.000 0.722 320 K HN 0.470 nan 8.250 nan 0.000 0.443 321 N N 1.010 119.667 118.700 -0.072 0.000 2.188 321 N HA -0.103 4.643 4.740 0.009 0.000 0.184 321 N C 1.626 177.062 175.510 -0.123 0.000 1.018 321 N CA 0.979 53.969 53.050 -0.100 0.000 0.858 321 N CB -0.101 38.307 38.487 -0.132 0.000 0.989 321 N HN 0.170 nan 8.380 nan 0.000 0.426 322 R N 0.778 121.170 120.500 -0.180 0.000 2.299 322 R HA 0.103 4.449 4.340 0.009 0.000 0.197 322 R C -0.143 176.125 176.300 -0.054 0.000 0.971 322 R CA 0.120 56.138 56.100 -0.137 0.000 1.030 322 R CB 0.084 30.276 30.300 -0.181 0.000 0.932 322 R HN 0.300 nan 8.270 nan 0.000 0.477 323 Q N 0.403 120.181 119.800 -0.036 0.000 2.451 323 Q HA -0.146 4.199 4.340 0.009 0.000 0.292 323 Q C -0.774 175.235 176.000 0.015 0.000 1.390 323 Q CA 0.184 55.984 55.803 -0.004 0.000 0.753 323 Q CB -1.858 26.878 28.738 -0.004 0.000 1.128 323 Q HN 0.337 nan 8.270 nan 0.000 0.402 324 L N -0.894 120.346 121.223 0.028 0.000 2.479 324 L HA 0.410 4.755 4.340 0.009 0.000 0.249 324 L C 1.711 178.610 176.870 0.048 0.000 1.178 324 L CA 0.508 55.376 54.840 0.048 0.000 0.811 324 L CB 0.183 42.285 42.059 0.073 0.000 1.187 324 L HN 0.408 nan 8.230 nan 0.000 0.480 325 A N 0.384 123.233 122.820 0.048 0.000 1.929 325 A HA 0.309 4.634 4.320 0.009 0.000 0.216 325 A C 0.885 178.480 177.584 0.019 0.000 1.176 325 A CA 1.424 53.479 52.037 0.030 0.000 0.628 325 A CB -0.310 18.705 19.000 0.025 0.000 0.816 325 A HN 0.922 nan 8.150 nan 0.000 0.444 326 G N -3.236 105.580 108.800 0.027 0.000 2.325 326 G HA2 0.587 4.553 3.960 0.009 0.000 0.295 326 G HA3 0.587 4.553 3.960 0.009 0.000 0.295 326 G C -0.901 174.035 174.900 0.060 0.000 1.274 326 G CA -0.098 45.029 45.100 0.044 0.000 0.857 326 G HN 1.036 nan 8.290 nan 0.000 0.499 327 A N -0.362 122.505 122.820 0.079 0.000 2.299 327 A HA 0.887 5.212 4.320 0.009 0.000 0.332 327 A C -0.153 177.498 177.584 0.111 0.000 1.131 327 A CA -0.549 51.551 52.037 0.106 0.000 0.844 327 A CB 1.700 20.768 19.000 0.114 0.000 1.251 327 A HN 1.267 nan 8.150 nan 0.000 0.486 328 M N 1.866 121.576 119.600 0.184 0.000 2.393 328 M HA 0.534 5.019 4.480 0.009 0.000 0.299 328 M C -2.133 174.347 176.300 0.298 0.000 1.103 328 M CA -0.496 54.961 55.300 0.262 0.000 0.910 328 M CB 1.729 34.557 32.600 0.380 0.000 1.659 328 M HN 0.375 nan 8.290 nan 0.000 0.445 329 V N 5.938 126.026 119.914 0.291 0.000 2.357 329 V HA 0.151 4.276 4.120 0.009 0.000 0.284 329 V C 0.812 177.099 176.094 0.322 0.000 1.018 329 V CA -0.393 62.054 62.300 0.245 0.000 0.841 329 V CB 1.395 33.312 31.823 0.156 0.000 0.991 329 V HN 1.084 nan 8.190 nan 0.000 0.437 330 W N 5.264 126.611 121.300 0.077 0.000 2.298 330 W HA -0.125 4.540 4.660 0.008 0.000 0.328 330 W C 0.511 177.048 176.519 0.030 0.000 1.259 330 W CA 1.357 58.708 57.345 0.010 0.000 1.251 330 W CB 0.246 29.608 29.460 -0.164 0.000 1.161 330 W HN 0.597 nan 8.180 nan 0.000 0.466 331 A N 0.368 122.945 122.820 -0.405 0.000 2.411 331 A HA 0.374 4.700 4.320 0.009 0.000 0.285 331 A C 0.172 177.635 177.584 -0.202 0.000 1.129 331 A CA -0.631 51.014 52.037 -0.654 0.000 0.736 331 A CB 0.914 19.290 19.000 -1.040 0.000 1.186 331 A HN 0.294 nan 8.150 nan 0.000 0.445 332 L N 0.912 122.076 121.223 -0.099 0.000 2.187 332 L HA -0.201 4.145 4.340 0.009 0.000 0.213 332 L C 1.861 178.831 176.870 0.166 0.000 1.100 332 L CA 2.093 57.034 54.840 0.169 0.000 0.765 332 L CB -0.248 41.905 42.059 0.156 0.000 0.904 332 L HN 0.954 nan 8.230 nan 0.000 0.437 333 D N -1.153 119.164 120.400 -0.138 0.000 2.349 333 D HA -0.077 4.569 4.640 0.009 0.000 0.224 333 D C 1.629 177.896 176.300 -0.054 0.000 1.029 333 D CA 0.470 54.272 54.000 -0.329 0.000 0.879 333 D CB -0.015 40.461 40.800 -0.539 0.000 0.906 333 D HN 0.298 nan 8.370 nan 0.000 0.528 334 L N -0.681 120.558 121.223 0.027 0.000 2.766 334 L HA 0.251 4.596 4.340 0.009 0.000 0.242 334 L C 0.716 177.718 176.870 0.221 0.000 1.136 334 L CA -0.288 54.599 54.840 0.079 0.000 0.933 334 L CB 0.268 42.324 42.059 -0.006 0.000 1.241 334 L HN 0.030 nan 8.230 nan 0.000 0.522 335 D N 0.090 120.680 120.400 0.317 0.000 2.451 335 D HA 0.009 4.654 4.640 0.009 0.000 0.259 335 D C -0.341 176.215 176.300 0.426 0.000 1.201 335 D CA -0.198 54.020 54.000 0.364 0.000 1.028 335 D CB 1.111 42.139 40.800 0.379 0.000 1.095 335 D HN -0.186 nan 8.370 nan 0.000 0.539 336 D N 0.527 121.103 120.400 0.295 0.000 2.558 336 D HA 0.019 4.665 4.640 0.009 0.000 0.221 336 D C 0.989 177.104 176.300 -0.308 0.000 1.143 336 D CA -0.353 53.692 54.000 0.075 0.000 1.010 336 D CB -0.824 40.051 40.800 0.126 0.000 1.068 336 D HN 0.299 nan 8.370 nan 0.000 0.511 337 F N 0.898 120.486 119.950 -0.604 0.000 2.365 337 F HA 0.066 4.599 4.527 0.009 0.000 0.300 337 F C 1.700 177.163 175.800 -0.563 0.000 1.090 337 F CA 0.507 57.797 58.000 -1.183 0.000 1.408 337 F CB -0.306 38.203 39.000 -0.819 0.000 1.060 337 F HN 0.057 nan 8.300 nan 0.000 0.534 338 R N 0.666 120.586 120.500 -0.967 0.000 2.210 338 R HA 0.180 4.525 4.340 0.009 0.000 0.203 338 R C 1.598 177.692 176.300 -0.344 0.000 1.010 338 R CA 0.596 56.331 56.100 -0.608 0.000 1.008 338 R CB -0.535 29.342 30.300 -0.705 0.000 0.923 338 R HN 0.512 nan 8.270 nan 0.000 0.469 339 G N 1.734 110.358 108.800 -0.293 0.000 2.305 339 G HA2 -0.300 3.665 3.960 0.009 0.000 0.287 339 G HA3 -0.300 3.665 3.960 0.009 0.000 0.287 339 G C 0.601 175.417 174.900 -0.140 0.000 1.036 339 G CA 1.080 46.098 45.100 -0.137 0.000 0.887 339 G HN 0.489 nan 8.290 nan 0.000 0.505 340 T N -4.559 109.861 114.554 -0.223 0.000 3.043 340 T HA 0.434 4.790 4.350 0.009 0.000 0.272 340 T C 1.558 176.010 174.700 -0.413 0.000 0.990 340 T CA 0.566 62.467 62.100 -0.332 0.000 0.897 340 T CB 0.062 68.646 68.868 -0.474 0.000 1.111 340 T HN 0.161 nan 8.240 nan 0.000 0.529 341 F N 0.976 120.835 119.950 -0.152 0.000 2.582 341 F HA 0.357 4.889 4.527 0.009 0.000 0.290 341 F C 1.451 177.216 175.800 -0.057 0.000 1.115 341 F CA -0.539 57.407 58.000 -0.090 0.000 1.445 341 F CB 0.348 39.294 39.000 -0.090 0.000 1.126 341 F HN 0.181 nan 8.300 nan 0.000 0.574 342 c N 1.369 120.032 118.600 0.104 0.000 2.447 342 c HA 0.612 5.187 4.570 0.009 0.000 0.402 342 c C 1.565 175.683 174.090 0.047 0.000 1.356 342 c CA -0.270 56.083 56.329 0.041 0.000 1.712 342 c CB -1.598 40.927 42.510 0.025 0.000 2.540 342 c HN 0.845 nan 8.230 nan 0.000 0.593 343 G N 1.935 110.764 108.800 0.048 0.000 2.686 343 G HA2 -0.312 3.654 3.960 0.009 0.000 0.329 343 G HA3 -0.312 3.654 3.960 0.009 0.000 0.329 343 G C 0.361 175.276 174.900 0.026 0.000 1.187 343 G CA 0.520 45.646 45.100 0.043 0.000 0.965 343 G HN 0.858 nan 8.290 nan 0.000 0.549 344 Q N 1.848 121.671 119.800 0.038 0.000 2.757 344 Q HA -0.040 4.306 4.340 0.009 0.000 0.366 344 Q C 0.424 176.439 176.000 0.025 0.000 1.083 344 Q CA 1.234 57.058 55.803 0.035 0.000 1.146 344 Q CB -0.149 28.621 28.738 0.052 0.000 1.060 344 Q HN 0.619 nan 8.270 nan 0.000 0.416 345 N N 1.918 120.625 118.700 0.012 0.000 2.680 345 N HA 0.041 4.787 4.740 0.009 0.000 0.197 345 N C -0.106 175.413 175.510 0.014 0.000 1.288 345 N CA 0.231 53.280 53.050 -0.002 0.000 0.924 345 N CB -0.007 38.476 38.487 -0.008 0.000 1.025 345 N HN 0.514 nan 8.380 nan 0.000 0.447 346 L N -0.057 121.189 121.223 0.038 0.000 2.426 346 L HA 0.109 4.455 4.340 0.009 0.000 0.271 346 L C 0.610 177.518 176.870 0.064 0.000 1.169 346 L CA 0.175 55.053 54.840 0.065 0.000 0.836 346 L CB 0.792 42.902 42.059 0.086 0.000 1.112 346 L HN 0.034 nan 8.230 nan 0.000 0.465 347 T N 3.217 117.827 114.554 0.093 0.000 2.895 347 T HA 0.357 4.713 4.350 0.009 0.000 0.283 347 T C -0.161 174.678 174.700 0.233 0.000 1.014 347 T CA -0.207 61.938 62.100 0.075 0.000 1.037 347 T CB 0.287 69.202 68.868 0.077 0.000 1.006 347 T HN 0.419 nan 8.240 nan 0.000 0.468 348 F N 2.955 122.987 119.950 0.137 0.000 2.969 348 F HA -0.137 4.396 4.527 0.010 0.000 0.273 348 F C -1.888 173.990 175.800 0.131 0.000 0.986 348 F CA 0.004 58.096 58.000 0.153 0.000 0.926 348 F CB -1.675 37.403 39.000 0.130 0.000 0.887 348 F HN 0.575 nan 8.300 nan 0.000 0.816 349 P HA -0.241 nan 4.420 nan 0.000 0.213 349 P C 1.946 179.340 177.300 0.157 0.000 1.176 349 P CA 1.463 64.683 63.100 0.201 0.000 0.919 349 P CB 0.189 32.039 31.700 0.251 0.000 0.791 350 L N -0.863 120.429 121.223 0.116 0.000 1.956 350 L HA -0.183 4.162 4.340 0.009 0.000 0.216 350 L C 2.331 179.250 176.870 0.082 0.000 1.073 350 L CA 2.320 57.170 54.840 0.017 0.000 0.762 350 L CB -2.168 39.832 42.059 -0.099 0.000 0.889 350 L HN 0.007 nan 8.230 nan 0.000 0.433 351 T N -1.306 113.343 114.554 0.158 0.000 2.946 351 T HA -0.133 4.223 4.350 0.009 0.000 0.271 351 T C 1.990 176.753 174.700 0.105 0.000 1.104 351 T CA 1.270 63.448 62.100 0.130 0.000 1.114 351 T CB -0.205 68.740 68.868 0.128 0.000 0.867 351 T HN 0.294 nan 8.240 nan 0.000 0.513 352 S N 1.326 117.102 115.700 0.128 0.000 2.371 352 S HA 0.150 4.625 4.470 0.009 0.000 0.221 352 S C 2.682 177.320 174.600 0.063 0.000 1.036 352 S CA 0.598 58.858 58.200 0.100 0.000 0.965 352 S CB -0.594 62.680 63.200 0.123 0.000 0.845 352 S HN 0.590 nan 8.310 nan 0.000 0.475 353 A N 1.918 124.772 122.820 0.057 0.000 1.896 353 A HA -0.202 4.124 4.320 0.009 0.000 0.220 353 A C 2.056 179.648 177.584 0.014 0.000 1.206 353 A CA 1.890 53.944 52.037 0.030 0.000 0.647 353 A CB -1.031 17.982 19.000 0.020 0.000 0.828 353 A HN 0.419 nan 8.150 nan 0.000 0.455 354 I N -0.429 120.154 120.570 0.022 0.000 2.118 354 I HA -0.305 3.870 4.170 0.009 0.000 0.241 354 I C 2.487 178.595 176.117 -0.014 0.000 1.070 354 I CA 2.142 63.452 61.300 0.017 0.000 1.327 354 I CB -0.317 37.713 38.000 0.049 0.000 1.034 354 I HN 0.337 nan 8.210 nan 0.000 0.405 355 K N 0.470 120.878 120.400 0.013 0.000 2.034 355 K HA -0.287 4.038 4.320 0.009 0.000 0.214 355 K C 1.861 178.383 176.600 -0.130 0.000 1.051 355 K CA 2.348 58.622 56.287 -0.022 0.000 0.931 355 K CB -0.276 32.271 32.500 0.078 0.000 0.715 355 K HN 0.267 nan 8.250 nan 0.000 0.446 356 D N 0.059 120.425 120.400 -0.057 0.000 2.116 356 D HA -0.167 4.479 4.640 0.009 0.000 0.193 356 D C 1.907 178.150 176.300 -0.094 0.000 0.998 356 D CA 1.273 55.237 54.000 -0.060 0.000 0.836 356 D CB -0.307 40.482 40.800 -0.018 0.000 0.951 356 D HN 0.044 nan 8.370 nan 0.000 0.449 357 V N 0.444 120.309 119.914 -0.081 0.000 2.343 357 V HA -0.188 3.938 4.120 0.009 0.000 0.247 357 V C 2.268 178.277 176.094 -0.140 0.000 1.051 357 V CA 0.984 63.236 62.300 -0.079 0.000 1.036 357 V CB -0.289 31.509 31.823 -0.042 0.000 0.654 357 V HN 0.152 nan 8.190 nan 0.000 0.451 358 L N -0.204 120.877 121.223 -0.237 0.000 2.395 358 L HA 0.116 4.461 4.340 0.009 0.000 0.218 358 L C 2.196 178.688 176.870 -0.630 0.000 1.130 358 L CA 1.716 56.309 54.840 -0.412 0.000 0.826 358 L CB -0.891 40.855 42.059 -0.522 0.000 0.941 358 L HN 0.299 nan 8.230 nan 0.000 0.451 359 A N -0.844 121.685 122.820 -0.485 0.000 1.944 359 A HA 0.028 4.353 4.320 0.009 0.000 0.207 359 A C 2.076 179.572 177.584 -0.147 0.000 1.265 359 A CA 0.082 51.906 52.037 -0.355 0.000 0.712 359 A CB -0.138 18.719 19.000 -0.237 0.000 0.915 359 A HN 0.266 nan 8.150 nan 0.000 0.470 360 R N -0.811 119.625 120.500 -0.107 0.000 2.369 360 R HA 0.294 4.640 4.340 0.009 0.000 0.200 360 R C -0.462 175.811 176.300 -0.044 0.000 1.046 360 R CA 0.486 56.553 56.100 -0.055 0.000 1.057 360 R CB -0.320 29.957 30.300 -0.039 0.000 0.888 360 R HN 0.300 nan 8.270 nan 0.000 0.474 361 V N 0.000 119.877 119.914 -0.061 0.000 2.409 361 V HA 0.000 4.125 4.120 0.009 0.000 0.244 361 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 361 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 361 V HN 0.000 nan 8.190 nan 0.000 0.556