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 2a3w_1_E DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.286 175.328 -0.069 0.000 0.993 1 H CA 0.000 56.002 56.048 -0.076 0.000 1.023 1 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 2 T N 1.347 115.932 114.554 0.051 0.000 2.841 2 T HA 0.208 4.567 4.350 0.014 0.000 0.283 2 T C -0.572 174.100 174.700 -0.047 0.000 1.000 2 T CA -0.777 61.335 62.100 0.020 0.000 0.977 2 T CB 1.702 70.630 68.868 0.100 0.000 0.979 2 T HN 0.499 nan 8.240 nan 0.000 0.446 3 D N 2.750 123.115 120.400 -0.059 0.000 2.352 3 D HA 0.133 4.782 4.640 0.014 0.000 0.245 3 D C 0.172 176.357 176.300 -0.193 0.000 1.224 3 D CA -0.542 53.401 54.000 -0.095 0.000 0.879 3 D CB 0.620 41.401 40.800 -0.031 0.000 1.057 3 D HN 0.147 nan 8.370 nan 0.000 0.491 4 L N 2.691 123.670 121.223 -0.408 0.000 2.653 4 L HA 0.155 4.503 4.340 0.014 0.000 0.231 4 L C 0.575 177.316 176.870 -0.215 0.000 1.153 4 L CA 0.061 54.535 54.840 -0.609 0.000 0.933 4 L CB -0.957 40.155 42.059 -1.578 0.000 1.175 4 L HN 0.230 nan 8.230 nan 0.000 0.473 5 S N 0.531 116.230 115.700 -0.003 0.000 2.642 5 S HA 0.239 4.717 4.470 0.014 0.000 0.308 5 S C 1.453 176.112 174.600 0.098 0.000 1.255 5 S CA 0.812 59.104 58.200 0.153 0.000 1.057 5 S CB -0.052 63.209 63.200 0.102 0.000 0.785 5 S HN 0.701 nan 8.310 nan 0.000 0.500 6 G N 2.521 111.392 108.800 0.118 0.000 2.155 6 G HA2 -0.272 3.697 3.960 0.014 0.000 0.257 6 G HA3 -0.272 3.697 3.960 0.014 0.000 0.257 6 G C -0.146 174.771 174.900 0.028 0.000 0.983 6 G CA 0.651 45.772 45.100 0.035 0.000 0.676 6 G HN 0.622 nan 8.290 nan 0.000 0.528 7 K N -0.842 119.626 120.400 0.113 0.000 2.395 7 K HA 0.757 5.086 4.320 0.014 0.000 0.247 7 K C -0.007 176.715 176.600 0.203 0.000 0.973 7 K CA -0.502 55.824 56.287 0.065 0.000 0.828 7 K CB 3.106 35.562 32.500 -0.073 0.000 1.272 7 K HN 0.608 nan 8.250 nan 0.000 0.439 8 V N -1.548 118.433 119.914 0.110 0.000 3.001 8 V HA 0.608 4.737 4.120 0.014 0.000 0.314 8 V C -0.973 175.151 176.094 0.050 0.000 1.099 8 V CA -1.043 61.382 62.300 0.208 0.000 0.989 8 V CB 1.160 33.164 31.823 0.302 0.000 1.040 8 V HN 0.486 nan 8.190 nan 0.000 0.434 9 F N 1.731 121.834 119.950 0.255 0.000 2.438 9 F HA 0.603 5.138 4.527 0.013 0.000 0.356 9 F C 0.421 176.185 175.800 -0.061 0.000 1.099 9 F CA -0.538 57.428 58.000 -0.057 0.000 1.185 9 F CB 1.435 40.349 39.000 -0.144 0.000 1.115 9 F HN 0.333 nan 8.300 nan 0.000 0.526 10 V N 5.351 125.251 119.914 -0.023 0.000 2.350 10 V HA 0.250 4.378 4.120 0.014 0.000 0.276 10 V C -0.488 175.420 176.094 -0.309 0.000 1.028 10 V CA -0.772 61.505 62.300 -0.038 0.000 0.860 10 V CB 0.564 32.371 31.823 -0.027 0.000 0.990 10 V HN 0.416 nan 8.190 nan 0.000 0.453 11 F N 6.507 126.457 119.950 0.001 0.000 2.309 11 F HA 0.406 4.941 4.527 0.014 0.000 0.366 11 F C -1.704 173.969 175.800 -0.212 0.000 1.104 11 F CA -2.332 55.605 58.000 -0.105 0.000 1.179 11 F CB 1.034 40.036 39.000 0.004 0.000 1.437 11 F HN 0.393 nan 8.300 nan 0.000 0.528 12 P HA 0.023 nan 4.420 nan 0.000 0.249 12 P C -0.587 176.664 177.300 -0.082 0.000 1.229 12 P CA 0.390 63.366 63.100 -0.207 0.000 0.788 12 P CB 0.274 31.735 31.700 -0.397 0.000 1.072 13 R N -1.822 118.662 120.500 -0.028 0.000 2.663 13 R HA 0.435 4.784 4.340 0.014 0.000 0.267 13 R C -1.002 175.310 176.300 0.020 0.000 1.038 13 R CA -0.953 55.168 56.100 0.035 0.000 0.886 13 R CB 0.960 31.355 30.300 0.158 0.000 1.249 13 R HN -0.231 nan 8.270 nan 0.000 0.463 14 E N 1.767 121.966 120.200 -0.003 0.000 2.360 14 E HA 0.302 4.661 4.350 0.014 0.000 0.269 14 E C -0.970 175.651 176.600 0.034 0.000 1.022 14 E CA 0.075 56.470 56.400 -0.008 0.000 0.887 14 E CB 0.747 30.435 29.700 -0.020 0.000 0.990 14 E HN 0.708 nan 8.360 nan 0.000 0.426 15 S N 1.781 117.504 115.700 0.038 0.000 2.615 15 S HA 0.127 4.605 4.470 0.014 0.000 0.268 15 S C -0.530 174.105 174.600 0.059 0.000 1.146 15 S CA -0.736 57.501 58.200 0.062 0.000 0.818 15 S CB 1.359 64.616 63.200 0.096 0.000 1.111 15 S HN 0.347 nan 8.310 nan 0.000 0.465 16 V N 0.801 120.766 119.914 0.085 0.000 3.444 16 V HA 0.338 4.466 4.120 0.014 0.000 0.308 16 V C 1.030 177.238 176.094 0.191 0.000 1.371 16 V CA 1.464 63.836 62.300 0.121 0.000 1.141 16 V CB -0.224 31.667 31.823 0.114 0.000 1.037 16 V HN 1.071 nan 8.190 nan 0.000 0.433 17 T N -1.176 113.473 114.554 0.158 0.000 3.115 17 T HA 0.185 4.543 4.350 0.014 0.000 0.256 17 T C 0.222 175.095 174.700 0.288 0.000 0.970 17 T CA -0.091 62.150 62.100 0.234 0.000 1.010 17 T CB 0.152 69.129 68.868 0.181 0.000 1.151 17 T HN 0.395 nan 8.240 nan 0.000 0.479 18 D N 3.435 123.955 120.400 0.201 0.000 2.383 18 D HA 0.285 4.933 4.640 0.014 0.000 0.252 18 D C 0.026 176.474 176.300 0.247 0.000 1.166 18 D CA 0.463 54.593 54.000 0.217 0.000 0.879 18 D CB 0.378 41.307 40.800 0.215 0.000 1.164 18 D HN 0.644 nan 8.370 nan 0.000 0.462 19 H N -1.653 117.440 119.070 0.039 0.000 3.003 19 H HA 0.447 5.011 4.556 0.014 0.000 0.327 19 H C -1.793 173.536 175.328 0.001 0.000 1.353 19 H CA -0.956 55.094 56.048 0.004 0.000 1.142 19 H CB 0.228 29.802 29.762 -0.313 0.000 1.864 19 H HN 0.043 nan 8.280 nan 0.000 0.529 20 V N 2.440 122.343 119.914 -0.017 0.000 2.409 20 V HA 0.213 4.342 4.120 0.014 0.000 0.291 20 V C -0.237 175.796 176.094 -0.101 0.000 1.020 20 V CA -0.944 61.214 62.300 -0.236 0.000 0.848 20 V CB 1.270 32.738 31.823 -0.591 0.000 0.990 20 V HN 0.624 nan 8.190 nan 0.000 0.430 21 N N 4.179 122.836 118.700 -0.070 0.000 2.488 21 N HA 0.427 5.176 4.740 0.014 0.000 0.274 21 N C -0.771 174.729 175.510 -0.017 0.000 1.111 21 N CA -0.443 52.595 53.050 -0.020 0.000 0.974 21 N CB 1.594 40.077 38.487 -0.007 0.000 1.089 21 N HN 0.342 nan 8.380 nan 0.000 0.465 22 L N 2.898 124.105 121.223 -0.028 0.000 2.295 22 L HA 0.513 4.861 4.340 0.014 0.000 0.285 22 L C 0.056 176.920 176.870 -0.011 0.000 1.035 22 L CA -0.502 54.352 54.840 0.025 0.000 0.806 22 L CB 0.950 43.048 42.059 0.065 0.000 1.214 22 L HN 0.409 nan 8.230 nan 0.000 0.426 23 I N 2.046 122.608 120.570 -0.013 0.000 2.362 23 I HA 0.435 4.613 4.170 0.014 0.000 0.289 23 I C 0.166 176.272 176.117 -0.020 0.000 0.994 23 I CA -0.077 61.199 61.300 -0.039 0.000 1.158 23 I CB 1.879 39.838 38.000 -0.070 0.000 1.315 23 I HN 0.506 nan 8.210 nan 0.000 0.451 24 T N 6.161 120.721 114.554 0.011 0.000 2.876 24 T HA 0.525 4.884 4.350 0.014 0.000 0.289 24 T C -2.123 172.608 174.700 0.052 0.000 1.014 24 T CA -1.566 60.563 62.100 0.048 0.000 0.986 24 T CB 1.564 70.487 68.868 0.092 0.000 1.021 24 T HN 0.437 nan 8.240 nan 0.000 0.458 25 P HA 0.224 nan 4.420 nan 0.000 0.255 25 P C 0.093 177.438 177.300 0.075 0.000 1.427 25 P CA -0.366 62.775 63.100 0.068 0.000 0.863 25 P CB -0.304 31.442 31.700 0.076 0.000 1.444 26 L N 2.048 123.325 121.223 0.089 0.000 2.500 26 L HA 0.009 4.357 4.340 0.014 0.000 0.272 26 L C 1.263 178.190 176.870 0.095 0.000 1.149 26 L CA 0.567 55.471 54.840 0.108 0.000 0.897 26 L CB 0.183 42.332 42.059 0.150 0.000 1.178 26 L HN 0.017 nan 8.230 nan 0.000 0.473 27 E N 2.621 122.873 120.200 0.086 0.000 2.490 27 E HA 0.142 4.501 4.350 0.014 0.000 0.209 27 E C 0.032 176.676 176.600 0.074 0.000 0.971 27 E CA -0.080 56.362 56.400 0.070 0.000 0.988 27 E CB 0.246 29.977 29.700 0.052 0.000 1.029 27 E HN 0.330 nan 8.360 nan 0.000 0.496 28 K N 2.384 122.840 120.400 0.094 0.000 2.240 28 K HA 0.310 4.639 4.320 0.014 0.000 0.271 28 K C -2.504 174.181 176.600 0.141 0.000 1.018 28 K CA -2.555 53.792 56.287 0.100 0.000 0.874 28 K CB 1.320 33.882 32.500 0.102 0.000 1.098 28 K HN -0.001 nan 8.250 nan 0.000 0.458 29 P HA -0.053 nan 4.420 nan 0.000 0.264 29 P C -0.512 176.957 177.300 0.281 0.000 1.179 29 P CA 0.264 63.480 63.100 0.193 0.000 0.763 29 P CB 0.429 32.215 31.700 0.142 0.000 0.806 30 L N 3.138 124.531 121.223 0.282 0.000 2.290 30 L HA 0.175 4.523 4.340 0.014 0.000 0.284 30 L C 1.648 178.713 176.870 0.325 0.000 1.078 30 L CA 0.206 55.227 54.840 0.302 0.000 0.815 30 L CB 0.684 42.916 42.059 0.290 0.000 1.162 30 L HN 0.515 nan 8.230 nan 0.000 0.435 31 Q N 1.923 121.852 119.800 0.215 0.000 2.394 31 Q HA 0.153 4.501 4.340 0.014 0.000 0.218 31 Q C -0.278 175.691 176.000 -0.051 0.000 0.907 31 Q CA 0.446 56.225 55.803 -0.039 0.000 0.919 31 Q CB 0.804 29.466 28.738 -0.126 0.000 1.051 31 Q HN 0.649 nan 8.270 nan 0.000 0.538 32 N N -0.267 118.491 118.700 0.096 0.000 2.242 32 N HA 0.396 5.144 4.740 0.014 0.000 0.292 32 N C -1.312 174.373 175.510 0.291 0.000 1.125 32 N CA -0.350 52.730 53.050 0.050 0.000 0.783 32 N CB 1.990 40.455 38.487 -0.036 0.000 1.558 32 N HN 0.066 nan 8.380 nan 0.000 0.472 33 F N -1.873 118.169 119.950 0.153 0.000 2.703 33 F HA 0.647 5.182 4.527 0.014 0.000 0.308 33 F C -1.421 174.476 175.800 0.161 0.000 1.126 33 F CA -0.631 57.476 58.000 0.179 0.000 0.959 33 F CB 1.373 40.483 39.000 0.182 0.000 1.297 33 F HN 0.156 nan 8.300 nan 0.000 0.441 34 T N 3.540 118.353 114.554 0.431 0.000 2.861 34 T HA 0.677 5.035 4.350 0.014 0.000 0.287 34 T C -1.758 173.313 174.700 0.617 0.000 1.003 34 T CA -0.473 61.838 62.100 0.352 0.000 0.977 34 T CB 1.661 70.626 68.868 0.161 0.000 0.996 34 T HN 0.851 nan 8.240 nan 0.000 0.448 35 L N 2.942 124.445 121.223 0.466 0.000 2.381 35 L HA 0.805 5.153 4.340 0.014 0.000 0.274 35 L C -1.406 175.622 176.870 0.263 0.000 0.988 35 L CA -0.234 54.803 54.840 0.328 0.000 0.824 35 L CB 1.006 43.119 42.059 0.091 0.000 1.263 35 L HN 0.801 nan 8.230 nan 0.000 0.410 36 c N 5.016 123.816 118.600 0.333 0.000 2.563 36 c HA 0.923 5.502 4.570 0.014 0.000 0.314 36 c C -0.687 173.513 174.090 0.184 0.000 1.199 36 c CA -0.727 55.689 56.329 0.145 0.000 1.564 36 c CB 0.842 43.574 42.510 0.370 0.000 2.173 36 c HN 0.825 nan 8.230 nan 0.000 0.485 37 F N -0.341 119.534 119.950 -0.125 0.000 2.773 37 F HA 0.716 5.252 4.527 0.014 0.000 0.314 37 F C -1.003 174.721 175.800 -0.128 0.000 1.160 37 F CA -1.225 56.709 58.000 -0.109 0.000 0.920 37 F CB 0.958 39.916 39.000 -0.070 0.000 1.323 37 F HN 0.354 nan 8.300 nan 0.000 0.457 38 R N 1.077 121.733 120.500 0.260 0.000 2.562 38 R HA 0.894 5.243 4.340 0.014 0.000 0.298 38 R C -1.319 175.340 176.300 0.598 0.000 0.961 38 R CA -1.024 55.318 56.100 0.402 0.000 0.881 38 R CB 1.978 32.533 30.300 0.424 0.000 1.159 38 R HN 1.024 nan 8.270 nan 0.000 0.450 39 A N 2.445 125.598 122.820 0.555 0.000 2.475 39 A HA 0.539 4.868 4.320 0.014 0.000 0.301 39 A C -2.042 175.669 177.584 0.212 0.000 1.059 39 A CA -0.475 51.845 52.037 0.472 0.000 0.710 39 A CB 1.577 20.865 19.000 0.480 0.000 1.288 39 A HN 0.633 nan 8.150 nan 0.000 0.408 40 Y N 1.404 121.621 120.300 -0.138 0.000 2.333 40 Y HA 0.656 5.213 4.550 0.012 0.000 0.324 40 Y C -0.495 175.281 175.900 -0.207 0.000 1.033 40 Y CA -1.032 56.778 58.100 -0.483 0.000 1.224 40 Y CB 1.559 39.128 38.460 -1.484 0.000 1.120 40 Y HN 0.874 nan 8.280 nan 0.000 0.457 41 S N 3.443 119.097 115.700 -0.076 0.000 2.546 41 S HA 0.476 4.954 4.470 0.014 0.000 0.274 41 S C -0.801 173.672 174.600 -0.211 0.000 1.121 41 S CA -0.566 57.449 58.200 -0.309 0.000 0.887 41 S CB 1.026 63.981 63.200 -0.408 0.000 1.094 41 S HN 0.670 nan 8.310 nan 0.000 0.474 42 D N 3.115 123.342 120.400 -0.289 0.000 2.501 42 D HA 0.226 4.875 4.640 0.014 0.000 0.226 42 D C 0.166 176.526 176.300 0.100 0.000 1.198 42 D CA -0.285 53.617 54.000 -0.163 0.000 0.830 42 D CB -0.335 40.265 40.800 -0.334 0.000 1.014 42 D HN 0.406 nan 8.370 nan 0.000 0.496 43 L N 0.481 121.721 121.223 0.028 0.000 2.453 43 L HA 0.144 4.493 4.340 0.014 0.000 0.272 43 L C 1.209 178.228 176.870 0.248 0.000 1.182 43 L CA -0.082 54.803 54.840 0.074 0.000 0.858 43 L CB 1.211 43.197 42.059 -0.123 0.000 1.120 43 L HN 0.014 nan 8.230 nan 0.000 0.474 44 S N 0.896 116.659 115.700 0.105 0.000 2.497 44 S HA 0.072 4.550 4.470 0.014 0.000 0.221 44 S C 0.653 175.200 174.600 -0.088 0.000 1.037 44 S CA -0.209 57.916 58.200 -0.124 0.000 0.920 44 S CB 0.212 63.321 63.200 -0.152 0.000 0.800 44 S HN 0.661 nan 8.310 nan 0.000 0.505 45 R N 1.498 121.997 120.500 -0.002 0.000 2.726 45 R HA 0.622 4.970 4.340 0.014 0.000 0.272 45 R C 0.156 176.452 176.300 -0.006 0.000 1.097 45 R CA -0.144 55.952 56.100 -0.008 0.000 1.198 45 R CB 0.130 30.442 30.300 0.019 0.000 1.114 45 R HN 0.063 nan 8.270 nan 0.000 0.550 46 A N 1.193 123.961 122.820 -0.087 0.000 2.483 46 A HA 0.332 4.661 4.320 0.014 0.000 0.238 46 A C -0.810 176.660 177.584 -0.190 0.000 1.070 46 A CA -0.127 51.739 52.037 -0.285 0.000 0.770 46 A CB -0.291 18.580 19.000 -0.215 0.000 1.008 46 A HN 0.752 nan 8.150 nan 0.000 0.497 47 Y N -0.689 119.335 120.300 -0.460 0.000 2.581 47 Y HA 0.656 5.213 4.550 0.012 0.000 0.337 47 Y C -0.198 175.538 175.900 -0.274 0.000 1.108 47 Y CA -0.843 57.113 58.100 -0.240 0.000 1.033 47 Y CB 0.804 39.250 38.460 -0.022 0.000 1.318 47 Y HN 0.575 nan 8.280 nan 0.000 0.459 48 S N 1.985 117.832 115.700 0.245 0.000 2.489 48 S HA 0.349 4.828 4.470 0.014 0.000 0.277 48 S C 0.152 174.884 174.600 0.221 0.000 1.230 48 S CA -0.533 57.845 58.200 0.297 0.000 1.053 48 S CB 0.492 63.854 63.200 0.270 0.000 0.955 48 S HN 0.695 nan 8.310 nan 0.000 0.488 49 L N 4.282 125.622 121.223 0.195 0.000 2.253 49 L HA 0.521 4.869 4.340 0.014 0.000 0.205 49 L C 0.080 176.889 176.870 -0.103 0.000 1.078 49 L CA 1.103 55.945 54.840 0.003 0.000 0.805 49 L CB -0.600 41.603 42.059 0.241 0.000 0.963 49 L HN 0.799 nan 8.230 nan 0.000 0.459 50 F N -0.417 119.481 119.950 -0.086 0.000 2.787 50 F HA 0.366 4.901 4.527 0.014 0.000 0.340 50 F C -0.440 175.388 175.800 0.046 0.000 1.232 50 F CA -0.623 57.323 58.000 -0.090 0.000 1.051 50 F CB 1.324 40.264 39.000 -0.100 0.000 1.330 50 F HN -0.270 nan 8.300 nan 0.000 0.522 51 S N 6.023 121.556 115.700 -0.279 0.000 2.474 51 S HA 0.491 4.969 4.470 0.014 0.000 0.321 51 S C -1.839 172.648 174.600 -0.189 0.000 1.080 51 S CA -0.291 57.836 58.200 -0.122 0.000 1.106 51 S CB 0.551 63.704 63.200 -0.078 0.000 0.984 51 S HN 0.585 nan 8.310 nan 0.000 0.464 52 Y N 5.542 125.752 120.300 -0.150 0.000 2.363 52 Y HA 0.605 5.164 4.550 0.014 0.000 0.325 52 Y C -1.004 174.896 175.900 0.000 0.000 0.984 52 Y CA -0.921 57.121 58.100 -0.096 0.000 1.248 52 Y CB 0.712 39.181 38.460 0.016 0.000 1.116 52 Y HN 0.664 nan 8.280 nan 0.000 0.470 53 N N 2.440 121.167 118.700 0.044 0.000 2.319 53 N HA 0.591 5.340 4.740 0.014 0.000 0.305 53 N C -0.828 174.770 175.510 0.147 0.000 1.103 53 N CA -0.412 52.712 53.050 0.122 0.000 0.815 53 N CB 1.997 40.545 38.487 0.102 0.000 1.288 53 N HN 0.647 nan 8.380 nan 0.000 0.493 54 T N -2.137 112.522 114.554 0.175 0.000 2.926 54 T HA 0.406 4.764 4.350 0.014 0.000 0.289 54 T C -0.114 174.493 174.700 -0.155 0.000 1.054 54 T CA -0.832 61.311 62.100 0.071 0.000 1.015 54 T CB 1.102 69.995 68.868 0.041 0.000 1.167 54 T HN 0.335 nan 8.240 nan 0.000 0.526 55 Q N 0.385 119.785 119.800 -0.666 0.000 2.320 55 Q HA 0.358 4.707 4.340 0.014 0.000 0.311 55 Q C 1.466 177.339 176.000 -0.213 0.000 1.083 55 Q CA 1.830 57.265 55.803 -0.613 0.000 1.001 55 Q CB -0.694 27.670 28.738 -0.624 0.000 1.074 55 Q HN 1.457 nan 8.270 nan 0.000 0.379 56 G N 4.186 112.919 108.800 -0.113 0.000 2.187 56 G HA2 -0.335 3.633 3.960 0.014 0.000 0.261 56 G HA3 -0.335 3.633 3.960 0.014 0.000 0.261 56 G C -0.245 174.649 174.900 -0.009 0.000 1.000 56 G CA 0.545 45.618 45.100 -0.045 0.000 0.718 56 G HN 0.605 nan 8.290 nan 0.000 0.519 57 R N 0.211 120.716 120.500 0.008 0.000 2.467 57 R HA 0.333 4.681 4.340 0.014 0.000 0.299 57 R C -1.237 175.100 176.300 0.062 0.000 1.120 57 R CA -0.857 55.271 56.100 0.046 0.000 0.940 57 R CB 1.115 31.459 30.300 0.075 0.000 1.161 57 R HN 0.225 nan 8.270 nan 0.000 0.506 58 D N 1.528 121.951 120.400 0.038 0.000 2.341 58 D HA 0.074 4.722 4.640 0.014 0.000 0.245 58 D C 0.063 176.371 176.300 0.014 0.000 1.106 58 D CA 0.351 54.361 54.000 0.017 0.000 0.905 58 D CB 0.674 41.463 40.800 -0.019 0.000 1.202 58 D HN 0.363 nan 8.370 nan 0.000 0.426 59 N N 1.714 120.406 118.700 -0.013 0.000 2.727 59 N HA -0.225 4.523 4.740 0.014 0.000 0.249 59 N C 0.536 176.090 175.510 0.073 0.000 1.048 59 N CA 0.899 53.925 53.050 -0.040 0.000 0.714 59 N CB -1.025 37.337 38.487 -0.209 0.000 0.959 59 N HN 0.568 nan 8.380 nan 0.000 0.544 60 E N 0.129 120.414 120.200 0.142 0.000 2.077 60 E HA -0.011 4.347 4.350 0.014 0.000 0.193 60 E C 0.421 177.082 176.600 0.101 0.000 0.989 60 E CA 1.017 57.529 56.400 0.186 0.000 0.800 60 E CB 0.159 30.049 29.700 0.317 0.000 0.746 60 E HN 0.439 nan 8.360 nan 0.000 0.452 61 L N 0.307 121.594 121.223 0.107 0.000 2.541 61 L HA 0.503 4.852 4.340 0.014 0.000 0.266 61 L C -2.145 174.829 176.870 0.174 0.000 0.966 61 L CA -1.016 53.809 54.840 -0.025 0.000 0.871 61 L CB 1.550 43.300 42.059 -0.514 0.000 1.232 61 L HN 0.018 nan 8.230 nan 0.000 0.408 62 L N 5.679 127.051 121.223 0.250 0.000 2.436 62 L HA 0.795 5.143 4.340 0.014 0.000 0.268 62 L C -1.448 175.702 176.870 0.468 0.000 0.974 62 L CA -0.385 54.646 54.840 0.318 0.000 0.826 62 L CB 2.384 44.514 42.059 0.118 0.000 1.291 62 L HN 0.369 nan 8.230 nan 0.000 0.406 63 V N 5.549 125.767 119.914 0.506 0.000 2.328 63 V HA 0.407 4.535 4.120 0.014 0.000 0.278 63 V C -1.151 175.268 176.094 0.543 0.000 1.021 63 V CA -0.462 62.187 62.300 0.580 0.000 0.838 63 V CB 0.928 33.130 31.823 0.633 0.000 0.999 63 V HN 0.686 nan 8.190 nan 0.000 0.447 64 Y N 4.386 124.899 120.300 0.354 0.000 2.391 64 Y HA 0.614 5.173 4.550 0.016 0.000 0.341 64 Y C -0.149 175.767 175.900 0.026 0.000 0.965 64 Y CA -1.321 56.895 58.100 0.194 0.000 1.067 64 Y CB 1.932 40.553 38.460 0.268 0.000 1.199 64 Y HN 0.601 nan 8.280 nan 0.000 0.450 65 K N 4.910 124.960 120.400 -0.583 0.000 2.299 65 K HA 0.254 4.583 4.320 0.014 0.000 0.268 65 K C 0.409 176.488 176.600 -0.869 0.000 1.075 65 K CA -0.140 55.681 56.287 -0.776 0.000 0.936 65 K CB 0.684 32.542 32.500 -1.070 0.000 1.228 65 K HN 0.722 nan 8.250 nan 0.000 0.454 66 E N 3.956 123.848 120.200 -0.513 0.000 2.072 66 E HA -0.116 4.243 4.350 0.014 0.000 0.191 66 E C 0.148 176.556 176.600 -0.321 0.000 0.985 66 E CA 1.155 57.367 56.400 -0.314 0.000 0.801 66 E CB -0.013 29.630 29.700 -0.095 0.000 0.750 66 E HN 0.696 nan 8.360 nan 0.000 0.452 67 R N -1.603 118.680 120.500 -0.361 0.000 2.752 67 R HA 0.352 4.700 4.340 0.014 0.000 0.277 67 R C -0.867 175.220 176.300 -0.356 0.000 1.024 67 R CA -0.749 55.163 56.100 -0.313 0.000 0.866 67 R CB 0.705 30.874 30.300 -0.218 0.000 1.278 67 R HN -0.193 nan 8.270 nan 0.000 0.473 68 V N 1.414 121.130 119.914 -0.330 0.000 2.644 68 V HA 0.204 4.332 4.120 0.014 0.000 0.305 68 V C 1.540 177.505 176.094 -0.215 0.000 1.053 68 V CA 2.207 64.337 62.300 -0.283 0.000 1.186 68 V CB 0.547 32.175 31.823 -0.325 0.000 0.895 68 V HN 1.089 nan 8.190 nan 0.000 0.490 69 G N 3.861 112.554 108.800 -0.178 0.000 2.159 69 G HA2 -0.209 3.759 3.960 0.014 0.000 0.256 69 G HA3 -0.209 3.759 3.960 0.014 0.000 0.256 69 G C -0.041 174.784 174.900 -0.126 0.000 0.977 69 G CA 0.272 45.321 45.100 -0.084 0.000 0.652 69 G HN 0.722 nan 8.290 nan 0.000 0.531 70 E N -0.646 119.355 120.200 -0.333 0.000 2.260 70 E HA 0.556 4.914 4.350 0.014 0.000 0.266 70 E C -1.413 174.860 176.600 -0.546 0.000 0.887 70 E CA -0.732 55.491 56.400 -0.295 0.000 0.777 70 E CB 1.464 31.035 29.700 -0.215 0.000 1.205 70 E HN 0.254 nan 8.360 nan 0.000 0.414 71 Y N 0.531 120.606 120.300 -0.376 0.000 2.364 71 Y HA 0.375 4.932 4.550 0.011 0.000 0.340 71 Y C 0.110 175.766 175.900 -0.407 0.000 0.975 71 Y CA -0.658 57.113 58.100 -0.548 0.000 1.089 71 Y CB 2.195 39.958 38.460 -1.162 0.000 1.192 71 Y HN 0.282 nan 8.280 nan 0.000 0.454 72 S N 3.485 119.227 115.700 0.070 0.000 2.482 72 S HA 0.589 5.068 4.470 0.014 0.000 0.303 72 S C -1.434 173.471 174.600 0.508 0.000 1.091 72 S CA -0.627 57.712 58.200 0.232 0.000 1.057 72 S CB 1.342 64.655 63.200 0.188 0.000 1.031 72 S HN 0.513 nan 8.310 nan 0.000 0.485 73 L N 3.747 125.234 121.223 0.440 0.000 2.313 73 L HA 0.600 4.948 4.340 0.014 0.000 0.283 73 L C -1.851 175.065 176.870 0.078 0.000 1.013 73 L CA -0.349 54.695 54.840 0.341 0.000 0.816 73 L CB 0.569 42.746 42.059 0.197 0.000 1.236 73 L HN 0.594 nan 8.230 nan 0.000 0.419 74 Y N 5.714 126.090 120.300 0.127 0.000 2.330 74 Y HA 0.597 5.156 4.550 0.014 0.000 0.336 74 Y C -0.148 175.720 175.900 -0.054 0.000 1.036 74 Y CA -0.675 57.448 58.100 0.037 0.000 1.125 74 Y CB 1.456 39.935 38.460 0.033 0.000 1.194 74 Y HN 0.310 nan 8.280 nan 0.000 0.469 75 I N 2.521 123.066 120.570 -0.041 0.000 2.447 75 I HA 0.288 4.467 4.170 0.014 0.000 0.287 75 I C 0.718 176.683 176.117 -0.253 0.000 1.023 75 I CA -0.849 60.302 61.300 -0.248 0.000 1.083 75 I CB 1.157 38.737 38.000 -0.701 0.000 1.245 75 I HN 0.861 nan 8.210 nan 0.000 0.434 76 G N 6.328 115.030 108.800 -0.162 0.000 2.395 76 G HA2 -0.341 3.627 3.960 0.014 0.000 0.300 76 G HA3 -0.341 3.627 3.960 0.014 0.000 0.300 76 G C 0.983 175.813 174.900 -0.116 0.000 0.998 76 G CA 1.009 45.965 45.100 -0.240 0.000 1.046 76 G HN 0.868 nan 8.290 nan 0.000 0.513 77 R N -2.578 117.966 120.500 0.073 0.000 3.884 77 R HA -0.195 4.153 4.340 0.014 0.000 0.464 77 R C 0.889 177.375 176.300 0.310 0.000 0.963 77 R CA 1.896 58.111 56.100 0.192 0.000 1.408 77 R CB -1.663 28.719 30.300 0.137 0.000 2.054 77 R HN 0.801 nan 8.270 nan 0.000 0.522 78 H N 0.533 119.594 119.070 -0.016 0.000 2.505 78 H HA 0.395 4.959 4.556 0.014 0.000 0.351 78 H C 0.101 175.351 175.328 -0.129 0.000 1.151 78 H CA -0.536 55.475 56.048 -0.062 0.000 1.339 78 H CB 1.270 30.965 29.762 -0.113 0.000 1.483 78 H HN -0.089 nan 8.280 nan 0.000 0.558 79 K N 2.144 122.468 120.400 -0.126 0.000 2.378 79 K HA 0.360 4.688 4.320 0.014 0.000 0.252 79 K C -1.322 175.162 176.600 -0.193 0.000 0.931 79 K CA -0.688 55.360 56.287 -0.399 0.000 0.794 79 K CB 1.912 34.008 32.500 -0.674 0.000 1.181 79 K HN 0.480 nan 8.250 nan 0.000 0.425 80 V N -0.512 119.317 119.914 -0.141 0.000 2.914 80 V HA 0.728 4.857 4.120 0.014 0.000 0.314 80 V C -0.719 175.390 176.094 0.025 0.000 1.084 80 V CA -0.519 61.770 62.300 -0.019 0.000 0.963 80 V CB 1.812 33.672 31.823 0.062 0.000 1.025 80 V HN 0.738 nan 8.190 nan 0.000 0.432 81 T N 2.403 116.977 114.554 0.033 0.000 2.921 81 T HA 0.670 5.029 4.350 0.014 0.000 0.297 81 T C -0.508 174.208 174.700 0.027 0.000 1.013 81 T CA -0.340 61.775 62.100 0.026 0.000 0.990 81 T CB 1.716 70.571 68.868 -0.023 0.000 1.023 81 T HN 0.904 nan 8.240 nan 0.000 0.447 82 S N 1.915 117.614 115.700 -0.002 0.000 2.542 82 S HA 0.604 5.082 4.470 0.014 0.000 0.293 82 S C -0.789 173.781 174.600 -0.049 0.000 1.089 82 S CA -0.924 57.269 58.200 -0.012 0.000 0.961 82 S CB 1.548 64.778 63.200 0.050 0.000 1.062 82 S HN 0.514 nan 8.310 nan 0.000 0.483 83 K N 1.074 121.453 120.400 -0.034 0.000 2.208 83 K HA 0.810 5.138 4.320 0.014 0.000 0.247 83 K C -1.322 175.269 176.600 -0.015 0.000 0.953 83 K CA -0.753 55.518 56.287 -0.026 0.000 0.837 83 K CB 2.087 34.566 32.500 -0.035 0.000 1.131 83 K HN 0.305 nan 8.250 nan 0.000 0.431 84 V N 3.197 123.118 119.914 0.013 0.000 3.012 84 V HA 0.400 4.529 4.120 0.014 0.000 0.307 84 V C -1.362 174.746 176.094 0.024 0.000 1.166 84 V CA -0.901 61.406 62.300 0.012 0.000 0.974 84 V CB 1.921 33.755 31.823 0.020 0.000 1.040 84 V HN 0.642 nan 8.190 nan 0.000 0.428 85 I N 5.723 126.301 120.570 0.013 0.000 2.452 85 I HA 0.399 4.578 4.170 0.014 0.000 0.287 85 I C 0.198 176.343 176.117 0.047 0.000 1.079 85 I CA 0.457 61.771 61.300 0.023 0.000 1.387 85 I CB 0.531 38.538 38.000 0.013 0.000 1.404 85 I HN 0.780 nan 8.210 nan 0.000 0.522 86 E N 5.590 125.831 120.200 0.067 0.000 2.366 86 E HA 0.507 4.866 4.350 0.014 0.000 0.278 86 E C -1.484 175.185 176.600 0.114 0.000 0.923 86 E CA -1.238 55.221 56.400 0.098 0.000 0.761 86 E CB 1.639 31.425 29.700 0.143 0.000 1.231 86 E HN 0.309 nan 8.360 nan 0.000 0.443 87 K N 0.844 121.316 120.400 0.120 0.000 2.138 87 K HA 0.435 4.763 4.320 0.014 0.000 0.251 87 K C -1.050 175.685 176.600 0.224 0.000 1.015 87 K CA -0.364 56.005 56.287 0.137 0.000 0.917 87 K CB 0.554 33.111 32.500 0.094 0.000 1.021 87 K HN 0.461 nan 8.250 nan 0.000 0.485 88 F N 2.323 122.303 119.950 0.049 0.000 2.574 88 F HA 0.379 4.909 4.527 0.005 0.000 0.313 88 F C -2.393 173.436 175.800 0.048 0.000 1.130 88 F CA -2.004 56.028 58.000 0.054 0.000 0.936 88 F CB 1.059 40.081 39.000 0.036 0.000 1.219 88 F HN 0.410 nan 8.300 nan 0.000 0.445 89 P HA 0.756 nan 4.420 nan 0.000 0.279 89 P C -1.805 175.459 177.300 -0.060 0.000 1.252 89 P CA -0.541 62.191 63.100 -0.614 0.000 0.811 89 P CB 1.669 32.943 31.700 -0.709 0.000 1.035 90 A N 1.526 124.413 122.820 0.112 0.000 2.566 90 A HA 0.618 4.946 4.320 0.014 0.000 0.297 90 A C -3.014 174.602 177.584 0.053 0.000 1.059 90 A CA -1.316 50.768 52.037 0.078 0.000 0.691 90 A CB 0.726 19.774 19.000 0.081 0.000 1.282 90 A HN 0.348 nan 8.150 nan 0.000 0.401 91 P HA 0.326 nan 4.420 nan 0.000 0.267 91 P C -0.661 176.699 177.300 0.100 0.000 1.200 91 P CA 0.027 62.975 63.100 -0.253 0.000 0.772 91 P CB 0.816 32.387 31.700 -0.215 0.000 0.855 92 V N 2.521 122.566 119.914 0.218 0.000 2.888 92 V HA 0.317 4.446 4.120 0.014 0.000 0.309 92 V C -1.346 174.925 176.094 0.296 0.000 1.114 92 V CA -0.650 61.798 62.300 0.248 0.000 0.940 92 V CB 1.948 33.914 31.823 0.239 0.000 1.021 92 V HN 0.605 nan 8.190 nan 0.000 0.426 93 H N 6.480 125.645 119.070 0.159 0.000 2.476 93 H HA 0.581 5.144 4.556 0.013 0.000 0.328 93 H C -1.222 174.060 175.328 -0.077 0.000 1.073 93 H CA -0.341 55.773 56.048 0.110 0.000 1.229 93 H CB 1.449 31.387 29.762 0.294 0.000 1.432 93 H HN 0.595 nan 8.280 nan 0.000 0.477 94 I N 5.190 125.379 120.570 -0.635 0.000 2.436 94 I HA 0.200 4.379 4.170 0.014 0.000 0.289 94 I C -0.436 175.313 176.117 -0.612 0.000 1.010 94 I CA -0.511 60.441 61.300 -0.580 0.000 1.098 94 I CB 1.559 39.142 38.000 -0.694 0.000 1.266 94 I HN 0.450 nan 8.210 nan 0.000 0.434 95 c N 5.493 123.975 118.600 -0.196 0.000 2.455 95 c HA 0.746 5.324 4.570 0.014 0.000 0.320 95 c C -0.293 173.817 174.090 0.034 0.000 1.226 95 c CA -0.679 55.610 56.329 -0.066 0.000 1.569 95 c CB 1.831 44.336 42.510 -0.008 0.000 2.200 95 c HN 0.578 nan 8.230 nan 0.000 0.491 96 V N 4.302 124.197 119.914 -0.030 0.000 2.623 96 V HA 0.801 4.929 4.120 0.014 0.000 0.304 96 V C -0.309 175.712 176.094 -0.122 0.000 1.054 96 V CA 0.089 62.267 62.300 -0.204 0.000 0.882 96 V CB 2.212 33.686 31.823 -0.582 0.000 1.002 96 V HN 1.065 nan 8.190 nan 0.000 0.424 97 S N 5.425 121.007 115.700 -0.197 0.000 2.568 97 S HA 0.849 5.328 4.470 0.014 0.000 0.302 97 S C -1.323 173.035 174.600 -0.405 0.000 1.082 97 S CA -0.672 57.325 58.200 -0.339 0.000 1.009 97 S CB 1.935 65.024 63.200 -0.184 0.000 1.069 97 S HN 1.160 nan 8.310 nan 0.000 0.500 98 W N 1.406 122.163 121.300 -0.905 0.000 3.138 98 W HA 0.602 5.270 4.660 0.013 0.000 0.331 98 W C -1.538 174.737 176.519 -0.406 0.000 1.166 98 W CA -0.458 56.525 57.345 -0.603 0.000 1.212 98 W CB 1.470 30.583 29.460 -0.579 0.000 1.399 98 W HN 0.920 nan 8.180 nan 0.000 0.514 99 E N 3.840 123.338 120.200 -1.170 0.000 2.216 99 E HA 0.247 4.605 4.350 0.014 0.000 0.260 99 E C 0.131 175.879 176.600 -1.420 0.000 0.880 99 E CA -0.129 55.675 56.400 -0.994 0.000 0.765 99 E CB 2.273 31.651 29.700 -0.536 0.000 1.174 99 E HN 0.416 nan 8.360 nan 0.000 0.417 100 S N 2.716 117.586 115.700 -1.383 0.000 2.368 100 S HA -0.183 4.296 4.470 0.014 0.000 0.225 100 S C 1.798 176.091 174.600 -0.511 0.000 1.030 100 S CA 2.217 59.793 58.200 -1.040 0.000 0.999 100 S CB -0.176 62.597 63.200 -0.712 0.000 0.844 100 S HN 0.655 nan 8.310 nan 0.000 0.459 101 S N 1.109 116.564 115.700 -0.407 0.000 2.383 101 S HA -0.103 4.375 4.470 0.014 0.000 0.229 101 S C 1.980 176.467 174.600 -0.189 0.000 1.030 101 S CA 1.620 59.678 58.200 -0.237 0.000 1.002 101 S CB -0.735 62.354 63.200 -0.186 0.000 0.829 101 S HN 0.742 nan 8.310 nan 0.000 0.467 102 S N -0.347 115.209 115.700 -0.241 0.000 2.506 102 S HA 0.523 5.001 4.470 0.014 0.000 0.219 102 S C 1.731 176.243 174.600 -0.147 0.000 1.031 102 S CA 0.518 58.617 58.200 -0.167 0.000 0.911 102 S CB -0.241 62.861 63.200 -0.162 0.000 0.812 102 S HN 1.426 nan 8.310 nan 0.000 0.497 103 G N 1.547 110.195 108.800 -0.252 0.000 2.179 103 G HA2 -0.211 3.758 3.960 0.014 0.000 0.260 103 G HA3 -0.211 3.758 3.960 0.014 0.000 0.260 103 G C 0.066 174.944 174.900 -0.037 0.000 0.977 103 G CA 0.176 45.229 45.100 -0.078 0.000 0.641 103 G HN 0.499 nan 8.290 nan 0.000 0.533 104 I N 1.728 122.192 120.570 -0.176 0.000 2.598 104 I HA 0.435 4.613 4.170 0.014 0.000 0.284 104 I C 0.958 177.050 176.117 -0.041 0.000 1.140 104 I CA 0.335 61.585 61.300 -0.083 0.000 1.420 104 I CB 0.588 38.522 38.000 -0.110 0.000 1.387 104 I HN 0.429 nan 8.210 nan 0.000 0.553 105 A N 7.290 130.157 122.820 0.078 0.000 2.303 105 A HA 0.577 4.906 4.320 0.014 0.000 0.320 105 A C -0.151 177.418 177.584 -0.027 0.000 1.192 105 A CA -0.634 51.442 52.037 0.065 0.000 0.821 105 A CB 0.644 19.719 19.000 0.126 0.000 1.188 105 A HN 0.739 nan 8.150 nan 0.000 0.492 106 E N 1.764 121.916 120.200 -0.079 0.000 2.155 106 E HA 0.415 4.774 4.350 0.014 0.000 0.264 106 E C -1.605 174.939 176.600 -0.093 0.000 0.886 106 E CA -0.196 56.168 56.400 -0.060 0.000 0.752 106 E CB 1.554 31.304 29.700 0.083 0.000 1.133 106 E HN 0.567 nan 8.360 nan 0.000 0.414 107 F N 1.958 121.854 119.950 -0.090 0.000 2.394 107 F HA 0.357 4.894 4.527 0.017 0.000 0.340 107 F C -0.454 175.203 175.800 -0.238 0.000 1.105 107 F CA -0.231 57.718 58.000 -0.084 0.000 1.124 107 F CB 0.752 39.679 39.000 -0.121 0.000 1.145 107 F HN 0.394 nan 8.300 nan 0.000 0.505 108 W N 5.693 127.012 121.300 0.031 0.000 2.619 108 W HA 0.574 5.243 4.660 0.015 0.000 0.327 108 W C -1.302 175.133 176.519 -0.140 0.000 1.027 108 W CA -0.597 56.710 57.345 -0.064 0.000 1.233 108 W CB 1.149 30.564 29.460 -0.076 0.000 1.370 108 W HN 0.017 nan 8.180 nan 0.000 0.453 109 I N 4.921 125.478 120.570 -0.021 0.000 2.382 109 I HA 0.157 4.335 4.170 0.014 0.000 0.286 109 I C 0.108 176.132 176.117 -0.154 0.000 1.002 109 I CA -1.095 60.118 61.300 -0.144 0.000 1.135 109 I CB 1.127 38.983 38.000 -0.240 0.000 1.288 109 I HN 0.562 nan 8.210 nan 0.000 0.448 110 N N 5.149 123.712 118.700 -0.228 0.000 2.721 110 N HA -0.215 4.534 4.740 0.014 0.000 0.249 110 N C 1.131 176.015 175.510 -1.044 0.000 1.072 110 N CA 1.259 53.912 53.050 -0.661 0.000 0.710 110 N CB -1.055 37.282 38.487 -0.251 0.000 0.993 110 N HN 1.125 nan 8.380 nan 0.000 0.547 111 G N -2.494 105.915 108.800 -0.650 0.000 2.179 111 G HA2 -0.317 3.652 3.960 0.014 0.000 0.260 111 G HA3 -0.317 3.652 3.960 0.014 0.000 0.260 111 G C 0.136 175.109 174.900 0.122 0.000 0.977 111 G CA 0.735 45.694 45.100 -0.235 0.000 0.641 111 G HN 0.520 nan 8.290 nan 0.000 0.533 112 T N 3.641 118.216 114.554 0.034 0.000 2.749 112 T HA 0.569 4.928 4.350 0.014 0.000 0.287 112 T C -2.321 172.275 174.700 -0.174 0.000 0.970 112 T CA -0.917 61.173 62.100 -0.017 0.000 0.980 112 T CB 2.578 71.402 68.868 -0.073 0.000 0.924 112 T HN 0.150 nan 8.240 nan 0.000 0.456 113 P HA 0.243 nan 4.420 nan 0.000 0.276 113 P C -0.334 176.643 177.300 -0.539 0.000 1.235 113 P CA -0.377 62.079 63.100 -1.073 0.000 0.772 113 P CB 0.762 31.674 31.700 -1.313 0.000 0.871 114 L N 2.612 123.565 121.223 -0.450 0.000 2.469 114 L HA 0.321 4.669 4.340 0.014 0.000 0.253 114 L C 0.695 177.443 176.870 -0.203 0.000 1.143 114 L CA -1.362 53.341 54.840 -0.228 0.000 0.804 114 L CB 0.526 42.520 42.059 -0.108 0.000 1.214 114 L HN 0.103 nan 8.230 nan 0.000 0.476 115 V N 1.317 121.162 119.914 -0.116 0.000 2.540 115 V HA -0.041 4.087 4.120 0.014 0.000 0.297 115 V C 0.544 176.603 176.094 -0.059 0.000 1.024 115 V CA -0.073 62.175 62.300 -0.087 0.000 1.105 115 V CB 0.086 31.877 31.823 -0.054 0.000 0.938 115 V HN 0.598 nan 8.190 nan 0.000 0.482 116 K N 4.784 125.141 120.400 -0.072 0.000 2.401 116 K HA 0.233 4.561 4.320 0.014 0.000 0.278 116 K C -0.030 176.568 176.600 -0.003 0.000 1.018 116 K CA -0.091 56.171 56.287 -0.042 0.000 0.981 116 K CB 0.417 32.884 32.500 -0.055 0.000 0.933 116 K HN 0.499 nan 8.250 nan 0.000 0.477 117 K N 0.629 121.047 120.400 0.030 0.000 2.378 117 K HA 0.581 4.909 4.320 0.014 0.000 0.244 117 K C -0.263 176.375 176.600 0.063 0.000 1.039 117 K CA -0.978 55.336 56.287 0.046 0.000 0.863 117 K CB 2.119 34.660 32.500 0.068 0.000 1.326 117 K HN 0.761 nan 8.250 nan 0.000 0.460 118 G N 0.818 109.662 108.800 0.073 0.000 2.662 118 G HA2 0.703 4.671 3.960 0.014 0.000 0.302 118 G HA3 0.703 4.671 3.960 0.014 0.000 0.302 118 G C -1.196 173.785 174.900 0.135 0.000 1.389 118 G CA -0.699 44.463 45.100 0.103 0.000 0.998 118 G HN 0.502 nan 8.290 nan 0.000 0.502 119 L N -0.963 120.395 121.223 0.226 0.000 2.582 119 L HA 0.759 5.107 4.340 0.014 0.000 0.257 119 L C 0.279 177.335 176.870 0.309 0.000 0.974 119 L CA -1.377 53.590 54.840 0.212 0.000 0.851 119 L CB 1.927 44.067 42.059 0.135 0.000 1.424 119 L HN 0.614 nan 8.230 nan 0.000 0.412 120 R N 0.761 121.368 120.500 0.179 0.000 3.416 120 R HA -0.192 4.157 4.340 0.014 0.000 0.263 120 R C -0.070 176.455 176.300 0.375 0.000 1.053 120 R CA 1.016 57.202 56.100 0.144 0.000 0.705 120 R CB -1.237 29.008 30.300 -0.091 0.000 1.124 120 R HN 0.924 nan 8.270 nan 0.000 0.444 121 Q N 0.223 120.164 119.800 0.234 0.000 2.286 121 Q HA 0.164 4.512 4.340 0.014 0.000 0.290 121 Q C 1.332 177.413 176.000 0.134 0.000 1.049 121 Q CA 1.492 57.375 55.803 0.133 0.000 0.923 121 Q CB 0.417 29.190 28.738 0.058 0.000 1.183 121 Q HN 0.492 nan 8.270 nan 0.000 0.383 122 G N 2.827 111.664 108.800 0.061 0.000 2.199 122 G HA2 -0.356 3.613 3.960 0.014 0.000 0.254 122 G HA3 -0.356 3.613 3.960 0.014 0.000 0.254 122 G C -0.370 174.618 174.900 0.147 0.000 0.982 122 G CA 0.316 45.454 45.100 0.063 0.000 0.632 122 G HN 0.720 nan 8.290 nan 0.000 0.529 123 Y N 0.440 120.817 120.300 0.129 0.000 2.301 123 Y HA 0.609 5.167 4.550 0.014 0.000 0.328 123 Y C -0.272 175.743 175.900 0.191 0.000 1.242 123 Y CA -0.976 57.260 58.100 0.228 0.000 1.323 123 Y CB 0.434 39.014 38.460 0.200 0.000 1.266 123 Y HN 0.020 nan 8.280 nan 0.000 0.527 124 F N 4.749 124.379 119.950 -0.534 0.000 2.449 124 F HA 0.351 4.887 4.527 0.015 0.000 0.342 124 F C -0.295 175.106 175.800 -0.664 0.000 1.127 124 F CA -1.110 56.694 58.000 -0.326 0.000 0.975 124 F CB 1.286 40.168 39.000 -0.196 0.000 1.146 124 F HN 0.366 nan 8.300 nan 0.000 0.444 125 V N 3.661 123.565 119.914 -0.017 0.000 2.585 125 V HA 0.240 4.369 4.120 0.014 0.000 0.296 125 V C 0.389 176.555 176.094 0.120 0.000 1.035 125 V CA -0.325 62.009 62.300 0.057 0.000 1.084 125 V CB 0.558 32.405 31.823 0.041 0.000 0.953 125 V HN 0.632 nan 8.190 nan 0.000 0.483 126 E N 4.079 124.373 120.200 0.156 0.000 2.390 126 E HA 0.492 4.851 4.350 0.014 0.000 0.261 126 E C 0.415 177.161 176.600 0.243 0.000 1.076 126 E CA 0.588 57.081 56.400 0.155 0.000 0.905 126 E CB 1.612 31.386 29.700 0.123 0.000 0.984 126 E HN 1.038 nan 8.360 nan 0.000 0.427 127 A N 1.828 124.744 122.820 0.161 0.000 2.336 127 A HA 0.274 4.602 4.320 0.014 0.000 0.291 127 A C -0.198 177.439 177.584 0.088 0.000 1.266 127 A CA -0.307 51.825 52.037 0.159 0.000 0.891 127 A CB 0.302 19.375 19.000 0.122 0.000 1.366 127 A HN 0.712 nan 8.150 nan 0.000 0.507 128 Q N -1.184 118.657 119.800 0.067 0.000 2.453 128 Q HA -0.123 4.225 4.340 0.014 0.000 0.330 128 Q C -2.272 173.769 176.000 0.069 0.000 1.417 128 Q CA 0.452 56.289 55.803 0.057 0.000 0.902 128 Q CB -1.624 27.143 28.738 0.048 0.000 1.154 128 Q HN 0.620 nan 8.270 nan 0.000 0.395 129 P HA 0.239 nan 4.420 nan 0.000 0.279 129 P C -0.638 176.549 177.300 -0.188 0.000 1.252 129 P CA -0.288 62.639 63.100 -0.288 0.000 0.811 129 P CB 0.935 31.956 31.700 -1.133 0.000 1.035 130 K N 1.408 121.665 120.400 -0.238 0.000 2.265 130 K HA 0.512 4.840 4.320 0.014 0.000 0.267 130 K C -0.418 175.995 176.600 -0.312 0.000 0.994 130 K CA -0.413 55.670 56.287 -0.340 0.000 0.860 130 K CB 0.502 32.679 32.500 -0.539 0.000 1.099 130 K HN 0.408 nan 8.250 nan 0.000 0.448 131 I N 4.279 124.682 120.570 -0.279 0.000 2.362 131 I HA 0.303 4.482 4.170 0.014 0.000 0.289 131 I C -0.647 175.311 176.117 -0.266 0.000 0.994 131 I CA -1.062 60.042 61.300 -0.326 0.000 1.158 131 I CB 1.630 39.462 38.000 -0.280 0.000 1.315 131 I HN 0.270 nan 8.210 nan 0.000 0.451 132 V N 6.734 126.464 119.914 -0.307 0.000 2.735 132 V HA 0.617 4.746 4.120 0.014 0.000 0.310 132 V C -1.435 174.488 176.094 -0.284 0.000 1.061 132 V CA -0.628 61.547 62.300 -0.208 0.000 0.913 132 V CB 2.093 33.868 31.823 -0.081 0.000 1.005 132 V HN 0.469 nan 8.190 nan 0.000 0.428 133 L N 5.095 126.197 121.223 -0.201 0.000 2.325 133 L HA 0.974 5.323 4.340 0.014 0.000 0.278 133 L C 1.201 177.855 176.870 -0.359 0.000 1.023 133 L CA 1.217 55.909 54.840 -0.246 0.000 0.811 133 L CB 1.094 43.128 42.059 -0.042 0.000 1.249 133 L HN 1.253 nan 8.230 nan 0.000 0.431 134 G N 1.337 109.730 108.800 -0.678 0.000 2.284 134 G HA2 -0.156 3.812 3.960 0.014 0.000 0.230 134 G HA3 -0.156 3.812 3.960 0.014 0.000 0.230 134 G C 0.262 174.927 174.900 -0.393 0.000 1.021 134 G CA -0.264 44.349 45.100 -0.812 0.000 0.619 134 G HN 0.472 nan 8.290 nan 0.000 0.510 135 Q N -0.154 119.400 119.800 -0.410 0.000 2.456 135 Q HA 0.553 4.901 4.340 0.014 0.000 0.283 135 Q C -1.311 174.543 176.000 -0.243 0.000 1.084 135 Q CA -0.774 54.759 55.803 -0.449 0.000 0.801 135 Q CB 1.925 29.942 28.738 -1.202 0.000 1.434 135 Q HN 0.290 nan 8.270 nan 0.000 0.419 136 E N 1.798 121.968 120.200 -0.051 0.000 2.146 136 E HA 0.188 4.546 4.350 0.014 0.000 0.282 136 E C -0.950 175.751 176.600 0.168 0.000 0.989 136 E CA -0.272 56.162 56.400 0.057 0.000 0.799 136 E CB 0.967 30.729 29.700 0.103 0.000 1.088 136 E HN 0.420 nan 8.360 nan 0.000 0.397 137 Q N 2.638 122.520 119.800 0.137 0.000 2.327 137 Q HA 0.121 4.469 4.340 0.014 0.000 0.254 137 Q C -0.235 175.782 176.000 0.028 0.000 0.952 137 Q CA -0.062 55.826 55.803 0.141 0.000 0.884 137 Q CB 0.969 29.754 28.738 0.079 0.000 1.224 137 Q HN 0.384 nan 8.270 nan 0.000 0.422 138 D N -0.174 120.217 120.400 -0.015 0.000 2.474 138 D HA 0.058 4.707 4.640 0.014 0.000 0.213 138 D C 0.071 176.345 176.300 -0.043 0.000 1.120 138 D CA 0.391 54.367 54.000 -0.039 0.000 0.836 138 D CB 0.740 41.514 40.800 -0.043 0.000 1.019 138 D HN 0.478 nan 8.370 nan 0.000 0.507 139 S N -0.941 114.721 115.700 -0.062 0.000 2.810 139 S HA 0.331 4.810 4.470 0.014 0.000 0.315 139 S C -0.551 174.064 174.600 0.025 0.000 1.138 139 S CA -0.761 57.421 58.200 -0.030 0.000 0.889 139 S CB 1.211 64.365 63.200 -0.076 0.000 1.236 139 S HN -0.014 nan 8.310 nan 0.000 0.548 140 Y N 1.454 121.703 120.300 -0.086 0.000 2.530 140 Y HA 0.462 5.020 4.550 0.014 0.000 0.340 140 Y C 1.287 177.133 175.900 -0.090 0.000 1.247 140 Y CA 0.304 58.358 58.100 -0.076 0.000 1.727 140 Y CB -0.714 37.710 38.460 -0.060 0.000 1.613 140 Y HN 1.213 nan 8.280 nan 0.000 0.464 141 G N 2.018 110.661 108.800 -0.263 0.000 2.201 141 G HA2 -0.096 3.872 3.960 0.014 0.000 0.212 141 G HA3 -0.096 3.872 3.960 0.014 0.000 0.212 141 G C 0.348 175.074 174.900 -0.291 0.000 0.994 141 G CA -0.198 44.733 45.100 -0.281 0.000 0.644 141 G HN 1.237 nan 8.290 nan 0.000 0.508 142 G N -1.116 107.419 108.800 -0.442 0.000 2.827 142 G HA2 0.594 4.562 3.960 0.014 0.000 0.202 142 G HA3 0.594 4.562 3.960 0.014 0.000 0.202 142 G C -0.070 174.336 174.900 -0.824 0.000 1.185 142 G CA 0.476 44.953 45.100 -1.038 0.000 0.920 142 G HN 0.958 nan 8.290 nan 0.000 0.550 143 K N 0.090 120.085 120.400 -0.675 0.000 3.419 143 K HA -0.152 4.177 4.320 0.014 0.000 0.272 143 K C -0.547 175.930 176.600 -0.205 0.000 0.973 143 K CA 0.095 56.178 56.287 -0.340 0.000 0.749 143 K CB -1.237 31.155 32.500 -0.180 0.000 1.403 143 K HN 0.195 nan 8.250 nan 0.000 0.456 144 F N 0.601 120.499 119.950 -0.087 0.000 2.399 144 F HA 0.282 4.817 4.527 0.015 0.000 0.313 144 F C 1.109 176.884 175.800 -0.041 0.000 1.202 144 F CA -0.855 57.096 58.000 -0.081 0.000 1.192 144 F CB 0.414 39.348 39.000 -0.111 0.000 1.256 144 F HN 0.095 nan 8.300 nan 0.000 0.558 145 D N 0.128 120.647 120.400 0.198 0.000 2.602 145 D HA 0.180 4.828 4.640 0.014 0.000 0.245 145 D C 0.838 177.193 176.300 0.091 0.000 1.325 145 D CA -0.495 53.571 54.000 0.110 0.000 0.952 145 D CB 1.057 41.908 40.800 0.086 0.000 1.317 145 D HN 0.525 nan 8.370 nan 0.000 0.577 146 R N 1.958 122.503 120.500 0.075 0.000 2.119 146 R HA -0.182 4.167 4.340 0.014 0.000 0.246 146 R C 1.516 177.844 176.300 0.048 0.000 1.146 146 R CA 2.204 58.336 56.100 0.054 0.000 0.962 146 R CB -0.048 30.279 30.300 0.046 0.000 0.863 146 R HN 0.433 nan 8.270 nan 0.000 0.442 147 S N -0.731 115.003 115.700 0.057 0.000 2.595 147 S HA -0.078 4.401 4.470 0.014 0.000 0.235 147 S C 1.286 175.941 174.600 0.092 0.000 0.974 147 S CA 0.696 58.933 58.200 0.061 0.000 0.942 147 S CB 0.217 63.452 63.200 0.058 0.000 0.766 147 S HN 0.501 nan 8.310 nan 0.000 0.536 148 Q N 1.278 121.145 119.800 0.111 0.000 2.189 148 Q HA 0.213 4.562 4.340 0.014 0.000 0.223 148 Q C 0.131 176.212 176.000 0.135 0.000 0.828 148 Q CA -0.029 55.876 55.803 0.170 0.000 0.967 148 Q CB 0.964 29.841 28.738 0.231 0.000 1.139 148 Q HN 0.705 nan 8.270 nan 0.000 0.497 149 S N 0.242 115.976 115.700 0.058 0.000 2.568 149 S HA 0.112 4.590 4.470 0.014 0.000 0.282 149 S C -0.326 174.263 174.600 -0.018 0.000 1.338 149 S CA -0.534 57.660 58.200 -0.011 0.000 1.045 149 S CB 0.447 63.623 63.200 -0.039 0.000 0.873 149 S HN 0.223 nan 8.310 nan 0.000 0.516 150 F N 2.973 122.768 119.950 -0.258 0.000 2.411 150 F HA 0.563 5.097 4.527 0.013 0.000 0.355 150 F C -0.683 174.906 175.800 -0.351 0.000 1.117 150 F CA -0.857 56.912 58.000 -0.385 0.000 1.139 150 F CB 0.747 39.466 39.000 -0.468 0.000 1.120 150 F HN 0.450 nan 8.300 nan 0.000 0.493 151 V N 6.706 125.984 119.914 -1.059 0.000 2.409 151 V HA 0.901 5.030 4.120 0.014 0.000 0.291 151 V C 0.245 175.672 176.094 -1.112 0.000 1.020 151 V CA 0.166 62.016 62.300 -0.751 0.000 0.848 151 V CB 0.482 32.049 31.823 -0.427 0.000 0.990 151 V HN 1.203 nan 8.190 nan 0.000 0.430 152 G N 4.871 113.281 108.800 -0.649 0.000 2.260 152 G HA2 0.105 4.073 3.960 0.014 0.000 0.250 152 G HA3 0.105 4.073 3.960 0.014 0.000 0.250 152 G C -1.298 173.727 174.900 0.208 0.000 1.340 152 G CA -0.718 44.130 45.100 -0.420 0.000 1.056 152 G HN 0.580 nan 8.290 nan 0.000 0.471 153 E N -0.451 119.998 120.200 0.414 0.000 2.234 153 E HA 0.659 5.018 4.350 0.014 0.000 0.266 153 E C -0.989 176.049 176.600 0.730 0.000 0.877 153 E CA -0.596 56.166 56.400 0.603 0.000 0.758 153 E CB 2.653 32.693 29.700 0.566 0.000 1.170 153 E HN 0.452 nan 8.360 nan 0.000 0.415 154 I N 1.687 122.660 120.570 0.671 0.000 2.545 154 I HA 0.599 4.778 4.170 0.014 0.000 0.292 154 I C 0.186 176.473 176.117 0.283 0.000 1.040 154 I CA -0.513 61.059 61.300 0.453 0.000 1.068 154 I CB 2.129 40.290 38.000 0.268 0.000 1.251 154 I HN 0.605 nan 8.210 nan 0.000 0.424 155 G N 2.044 110.850 108.800 0.009 0.000 2.766 155 G HA2 0.412 4.381 3.960 0.014 0.000 0.288 155 G HA3 0.412 4.381 3.960 0.014 0.000 0.288 155 G C -1.057 173.244 174.900 -0.998 0.000 1.408 155 G CA -0.473 44.271 45.100 -0.593 0.000 0.852 155 G HN 0.557 nan 8.290 nan 0.000 0.487 156 D N -0.791 118.630 120.400 -1.633 0.000 2.686 156 D HA -0.144 4.505 4.640 0.014 0.000 0.235 156 D C 0.113 176.157 176.300 -0.427 0.000 1.160 156 D CA 0.577 54.098 54.000 -0.798 0.000 0.645 156 D CB -0.506 40.243 40.800 -0.086 0.000 1.039 156 D HN 0.277 nan 8.370 nan 0.000 0.423 157 L N 0.952 121.683 121.223 -0.820 0.000 2.265 157 L HA 0.419 4.768 4.340 0.014 0.000 0.288 157 L C -0.869 175.846 176.870 -0.259 0.000 1.058 157 L CA -0.414 54.318 54.840 -0.180 0.000 0.809 157 L CB 0.141 42.183 42.059 -0.028 0.000 1.179 157 L HN 0.005 nan 8.230 nan 0.000 0.429 158 Y N 5.138 125.447 120.300 0.016 0.000 2.524 158 Y HA 0.632 5.190 4.550 0.013 0.000 0.347 158 Y C -0.024 175.668 175.900 -0.348 0.000 1.005 158 Y CA -0.711 57.222 58.100 -0.278 0.000 1.025 158 Y CB 2.131 40.221 38.460 -0.618 0.000 1.275 158 Y HN 0.598 nan 8.280 nan 0.000 0.460 159 M N 3.257 122.675 119.600 -0.303 0.000 2.267 159 M HA 0.428 4.916 4.480 0.014 0.000 0.289 159 M C -2.143 174.076 176.300 -0.135 0.000 1.043 159 M CA -0.320 54.934 55.300 -0.077 0.000 0.928 159 M CB 1.820 34.454 32.600 0.056 0.000 1.613 159 M HN 0.702 nan 8.290 nan 0.000 0.450 160 W N 2.795 124.218 121.300 0.205 0.000 2.639 160 W HA 0.289 4.957 4.660 0.013 0.000 0.347 160 W C 0.194 176.830 176.519 0.195 0.000 1.067 160 W CA -0.392 57.056 57.345 0.172 0.000 1.218 160 W CB 1.416 30.947 29.460 0.119 0.000 1.393 160 W HN 0.658 nan 8.180 nan 0.000 0.557 161 D N 0.119 120.749 120.400 0.384 0.000 2.538 161 D HA 0.029 4.678 4.640 0.014 0.000 0.234 161 D C 0.096 176.540 176.300 0.239 0.000 1.191 161 D CA 0.104 54.284 54.000 0.299 0.000 0.828 161 D CB -0.068 40.869 40.800 0.230 0.000 0.981 161 D HN 0.175 nan 8.370 nan 0.000 0.490 162 S N -1.827 114.014 115.700 0.234 0.000 2.638 162 S HA 0.512 4.990 4.470 0.014 0.000 0.274 162 S C -0.724 173.892 174.600 0.027 0.000 1.157 162 S CA -0.943 57.316 58.200 0.098 0.000 0.826 162 S CB 1.608 64.844 63.200 0.060 0.000 1.139 162 S HN -0.086 nan 8.310 nan 0.000 0.474 163 V N 2.226 122.099 119.914 -0.067 0.000 2.389 163 V HA 0.315 4.443 4.120 0.014 0.000 0.264 163 V C -0.375 175.617 176.094 -0.170 0.000 1.049 163 V CA -0.490 61.732 62.300 -0.130 0.000 0.932 163 V CB 0.233 31.964 31.823 -0.153 0.000 1.011 163 V HN 0.712 nan 8.190 nan 0.000 0.475 164 L N 9.787 130.862 121.223 -0.247 0.000 2.410 164 L HA 0.360 4.708 4.340 0.014 0.000 0.273 164 L C -1.584 175.102 176.870 -0.308 0.000 1.152 164 L CA -1.082 53.539 54.840 -0.365 0.000 0.855 164 L CB 0.475 42.187 42.059 -0.579 0.000 1.129 164 L HN 0.460 nan 8.230 nan 0.000 0.463 165 P HA 0.165 nan 4.420 nan 0.000 0.272 165 P C -2.294 174.806 177.300 -0.332 0.000 1.230 165 P CA -1.434 61.532 63.100 -0.224 0.000 0.788 165 P CB 0.170 31.767 31.700 -0.171 0.000 0.949 166 P HA -0.212 nan 4.420 nan 0.000 0.217 166 P C 1.271 178.327 177.300 -0.406 0.000 1.151 166 P CA 1.730 64.544 63.100 -0.477 0.000 0.849 166 P CB -0.027 31.607 31.700 -0.109 0.000 0.787 167 E N -0.948 119.102 120.200 -0.250 0.000 2.077 167 E HA -0.160 4.198 4.350 0.014 0.000 0.193 167 E C 1.747 178.205 176.600 -0.236 0.000 0.989 167 E CA 1.128 57.411 56.400 -0.195 0.000 0.800 167 E CB -0.708 28.910 29.700 -0.137 0.000 0.746 167 E HN 0.282 nan 8.360 nan 0.000 0.452 168 N N 0.164 118.684 118.700 -0.299 0.000 2.331 168 N HA -0.059 4.689 4.740 0.014 0.000 0.180 168 N C 1.497 176.763 175.510 -0.407 0.000 1.019 168 N CA 0.654 53.496 53.050 -0.347 0.000 0.881 168 N CB 0.037 38.269 38.487 -0.427 0.000 0.972 168 N HN 0.160 nan 8.380 nan 0.000 0.435 169 I N 0.946 121.220 120.570 -0.493 0.000 2.233 169 I HA -0.139 4.039 4.170 0.014 0.000 0.243 169 I C 2.116 178.054 176.117 -0.298 0.000 1.093 169 I CA 0.751 61.740 61.300 -0.520 0.000 1.380 169 I CB -0.875 36.506 38.000 -1.033 0.000 1.067 169 I HN 0.089 nan 8.210 nan 0.000 0.413 170 L N 0.130 121.189 121.223 -0.273 0.000 2.083 170 L HA -0.202 4.146 4.340 0.014 0.000 0.209 170 L C 2.707 179.529 176.870 -0.081 0.000 1.083 170 L CA 1.021 55.807 54.840 -0.090 0.000 0.752 170 L CB -0.560 41.459 42.059 -0.067 0.000 0.899 170 L HN 0.187 nan 8.230 nan 0.000 0.433 171 S N -0.183 115.434 115.700 -0.139 0.000 2.359 171 S HA -0.201 4.277 4.470 0.014 0.000 0.224 171 S C 2.198 176.722 174.600 -0.127 0.000 1.035 171 S CA 1.334 59.456 58.200 -0.131 0.000 1.018 171 S CB -0.242 62.873 63.200 -0.142 0.000 0.876 171 S HN 0.518 nan 8.310 nan 0.000 0.448 172 A N 0.531 123.284 122.820 -0.112 0.000 1.883 172 A HA -0.153 4.175 4.320 0.014 0.000 0.217 172 A C 1.988 179.471 177.584 -0.168 0.000 1.186 172 A CA 1.848 53.868 52.037 -0.029 0.000 0.624 172 A CB -1.077 18.011 19.000 0.147 0.000 0.822 172 A HN 0.612 nan 8.150 nan 0.000 0.444 173 Y N 0.712 120.721 120.300 -0.485 0.000 2.165 173 Y HA -0.212 4.346 4.550 0.013 0.000 0.286 173 Y C 2.237 177.875 175.900 -0.435 0.000 1.155 173 Y CA 2.213 59.791 58.100 -0.871 0.000 1.164 173 Y CB -0.574 37.599 38.460 -0.479 0.000 0.978 173 Y HN 0.463 nan 8.280 nan 0.000 0.513 174 Q N -0.576 118.974 119.800 -0.417 0.000 2.472 174 Q HA 0.130 4.479 4.340 0.014 0.000 0.208 174 Q C 1.346 177.183 176.000 -0.272 0.000 0.958 174 Q CA 0.716 56.279 55.803 -0.399 0.000 0.932 174 Q CB 0.017 28.613 28.738 -0.237 0.000 1.007 174 Q HN 0.718 nan 8.270 nan 0.000 0.508 175 G N 1.035 109.705 108.800 -0.216 0.000 2.144 175 G HA2 -0.226 3.742 3.960 0.014 0.000 0.218 175 G HA3 -0.226 3.742 3.960 0.014 0.000 0.218 175 G C 0.313 175.164 174.900 -0.081 0.000 0.988 175 G CA 0.334 45.359 45.100 -0.124 0.000 0.659 175 G HN 0.349 nan 8.290 nan 0.000 0.522 176 T N -0.399 114.098 114.554 -0.095 0.000 3.466 176 T HA 0.628 4.987 4.350 0.014 0.000 0.297 176 T C -2.084 172.565 174.700 -0.085 0.000 1.640 176 T CA -1.226 60.831 62.100 -0.072 0.000 1.631 176 T CB 2.395 71.224 68.868 -0.063 0.000 0.928 176 T HN 0.268 nan 8.240 nan 0.000 0.688 177 P HA 0.358 nan 4.420 nan 0.000 0.274 177 P C -0.062 177.225 177.300 -0.022 0.000 1.231 177 P CA -0.702 62.328 63.100 -0.116 0.000 0.790 177 P CB 1.062 32.525 31.700 -0.396 0.000 0.951 178 L N 3.948 125.227 121.223 0.094 0.000 2.439 178 L HA 0.221 4.570 4.340 0.014 0.000 0.269 178 L C -1.666 175.426 176.870 0.370 0.000 1.179 178 L CA -1.282 53.665 54.840 0.179 0.000 0.828 178 L CB -0.589 41.528 42.059 0.097 0.000 1.106 178 L HN 0.339 nan 8.230 nan 0.000 0.467 179 P HA 0.051 nan 4.420 nan 0.000 0.264 179 P C -1.222 176.245 177.300 0.278 0.000 1.183 179 P CA -0.098 63.139 63.100 0.229 0.000 0.763 179 P CB 0.554 32.354 31.700 0.167 0.000 0.807 180 A N 3.209 126.037 122.820 0.013 0.000 2.340 180 A HA 0.458 4.787 4.320 0.014 0.000 0.331 180 A C 0.897 178.420 177.584 -0.103 0.000 1.140 180 A CA -0.604 51.180 52.037 -0.422 0.000 0.801 180 A CB 0.684 19.049 19.000 -1.057 0.000 1.234 180 A HN 0.590 nan 8.150 nan 0.000 0.469 181 N N 1.240 119.920 118.700 -0.034 0.000 2.220 181 N HA 0.075 4.823 4.740 0.014 0.000 0.195 181 N C 0.650 176.205 175.510 0.075 0.000 1.123 181 N CA 0.605 53.694 53.050 0.066 0.000 0.874 181 N CB -0.171 38.388 38.487 0.121 0.000 0.995 181 N HN 0.558 nan 8.380 nan 0.000 0.498 182 I N -0.767 119.837 120.570 0.056 0.000 2.685 182 I HA 0.151 4.329 4.170 0.014 0.000 0.251 182 I C -0.297 175.868 176.117 0.079 0.000 1.102 182 I CA 0.432 61.790 61.300 0.097 0.000 1.442 182 I CB 0.209 38.294 38.000 0.143 0.000 1.194 182 I HN -0.033 nan 8.210 nan 0.000 0.448 183 L N 0.582 121.824 121.223 0.032 0.000 2.431 183 L HA 0.495 4.843 4.340 0.014 0.000 0.266 183 L C -1.260 175.586 176.870 -0.041 0.000 0.978 183 L CA -0.291 54.573 54.840 0.040 0.000 0.822 183 L CB 1.709 43.836 42.059 0.114 0.000 1.310 183 L HN -0.024 nan 8.230 nan 0.000 0.409 184 D N 1.851 122.237 120.400 -0.024 0.000 2.602 184 D HA 0.050 4.698 4.640 0.014 0.000 0.245 184 D C 0.458 176.692 176.300 -0.110 0.000 1.325 184 D CA -0.371 53.587 54.000 -0.070 0.000 0.952 184 D CB 1.222 42.068 40.800 0.077 0.000 1.317 184 D HN 0.620 nan 8.370 nan 0.000 0.577 185 W N 3.249 124.133 121.300 -0.693 0.000 2.308 185 W HA -0.211 4.459 4.660 0.016 0.000 0.301 185 W C 1.080 177.485 176.519 -0.190 0.000 1.220 185 W CA 1.068 58.125 57.345 -0.481 0.000 1.240 185 W CB 0.445 29.486 29.460 -0.698 0.000 1.142 185 W HN 0.588 nan 8.180 nan 0.000 0.521 186 Q N -0.936 118.885 119.800 0.035 0.000 2.425 186 Q HA 0.117 4.465 4.340 0.014 0.000 0.204 186 Q C 0.504 176.520 176.000 0.026 0.000 0.933 186 Q CA 0.541 56.377 55.803 0.054 0.000 0.939 186 Q CB 0.352 29.197 28.738 0.178 0.000 1.044 186 Q HN 0.096 nan 8.270 nan 0.000 0.513 187 A N 1.008 123.845 122.820 0.029 0.000 3.409 187 A HA 0.351 4.680 4.320 0.014 0.000 0.282 187 A C -1.261 176.367 177.584 0.073 0.000 1.064 187 A CA -0.512 51.577 52.037 0.086 0.000 0.889 187 A CB 0.233 19.315 19.000 0.137 0.000 1.251 187 A HN 0.183 nan 8.150 nan 0.000 0.538 188 L N 1.034 122.246 121.223 -0.017 0.000 2.275 188 L HA 0.537 4.886 4.340 0.014 0.000 0.288 188 L C -0.287 176.542 176.870 -0.069 0.000 1.046 188 L CA -0.240 54.581 54.840 -0.031 0.000 0.805 188 L CB 1.101 43.116 42.059 -0.073 0.000 1.193 188 L HN 0.459 nan 8.230 nan 0.000 0.426 189 N N 4.271 122.804 118.700 -0.278 0.000 2.439 189 N HA 0.350 5.099 4.740 0.014 0.000 0.249 189 N C -1.503 173.944 175.510 -0.105 0.000 1.003 189 N CA -0.106 52.702 53.050 -0.403 0.000 0.942 189 N CB 0.330 38.398 38.487 -0.697 0.000 1.115 189 N HN 0.499 nan 8.380 nan 0.000 0.505 190 Y N -0.198 120.030 120.300 -0.121 0.000 2.615 190 Y HA 0.653 5.212 4.550 0.015 0.000 0.341 190 Y C -1.104 174.743 175.900 -0.089 0.000 1.089 190 Y CA -1.155 56.897 58.100 -0.079 0.000 1.049 190 Y CB 1.191 39.653 38.460 0.003 0.000 1.296 190 Y HN 0.250 nan 8.280 nan 0.000 0.470 191 E N 2.479 122.722 120.200 0.070 0.000 2.244 191 E HA 0.442 4.800 4.350 0.014 0.000 0.260 191 E C -1.307 175.280 176.600 -0.023 0.000 0.884 191 E CA -0.628 55.764 56.400 -0.014 0.000 0.777 191 E CB 2.530 32.189 29.700 -0.067 0.000 1.197 191 E HN 0.595 nan 8.360 nan 0.000 0.416 192 I N 3.392 123.971 120.570 0.015 0.000 2.441 192 I HA 0.188 4.366 4.170 0.014 0.000 0.287 192 I C 0.082 176.103 176.117 -0.160 0.000 1.049 192 I CA -0.204 61.032 61.300 -0.107 0.000 1.381 192 I CB 0.347 38.334 38.000 -0.021 0.000 1.409 192 I HN 0.227 nan 8.210 nan 0.000 0.523 193 R N 4.919 125.244 120.500 -0.293 0.000 2.476 193 R HA 0.563 4.911 4.340 0.014 0.000 0.305 193 R C 0.206 176.431 176.300 -0.124 0.000 0.965 193 R CA -0.233 55.706 56.100 -0.269 0.000 0.867 193 R CB 1.399 31.370 30.300 -0.547 0.000 1.176 193 R HN 0.920 nan 8.270 nan 0.000 0.447 194 G N 2.359 111.157 108.800 -0.003 0.000 2.528 194 G HA2 -0.365 3.603 3.960 0.014 0.000 0.262 194 G HA3 -0.365 3.603 3.960 0.014 0.000 0.262 194 G C -1.018 173.961 174.900 0.131 0.000 1.200 194 G CA -0.094 45.054 45.100 0.080 0.000 0.951 194 G HN 0.523 nan 8.290 nan 0.000 0.566 195 Y N 1.625 121.926 120.300 0.002 0.000 2.636 195 Y HA 0.554 5.113 4.550 0.014 0.000 0.341 195 Y C 0.283 176.158 175.900 -0.042 0.000 1.169 195 Y CA -0.933 57.162 58.100 -0.009 0.000 1.498 195 Y CB -0.037 38.429 38.460 0.011 0.000 1.362 195 Y HN 0.573 nan 8.280 nan 0.000 0.494 196 V N 7.065 126.914 119.914 -0.110 0.000 2.686 196 V HA 0.436 4.564 4.120 0.014 0.000 0.306 196 V C -0.596 175.369 176.094 -0.215 0.000 1.065 196 V CA -0.974 61.115 62.300 -0.351 0.000 0.894 196 V CB 2.142 33.672 31.823 -0.489 0.000 1.004 196 V HN 0.307 nan 8.190 nan 0.000 0.424 197 I N 4.847 125.274 120.570 -0.238 0.000 2.433 197 I HA 0.502 4.681 4.170 0.014 0.000 0.292 197 I C -0.102 175.994 176.117 -0.035 0.000 1.001 197 I CA -0.656 60.590 61.300 -0.090 0.000 1.119 197 I CB 2.088 40.036 38.000 -0.086 0.000 1.289 197 I HN 0.487 nan 8.210 nan 0.000 0.438 198 I N 6.317 126.887 120.570 -0.000 0.000 2.416 198 I HA 0.218 4.396 4.170 0.014 0.000 0.288 198 I C 0.334 176.438 176.117 -0.021 0.000 1.051 198 I CA -0.099 61.178 61.300 -0.038 0.000 1.375 198 I CB 0.389 38.340 38.000 -0.080 0.000 1.407 198 I HN 0.345 nan 8.210 nan 0.000 0.516 199 K N 6.700 127.095 120.400 -0.008 0.000 2.482 199 K HA 0.543 4.872 4.320 0.014 0.000 0.257 199 K C -2.645 173.965 176.600 0.017 0.000 0.969 199 K CA -2.106 54.192 56.287 0.018 0.000 0.842 199 K CB 1.907 34.438 32.500 0.052 0.000 1.359 199 K HN 0.065 nan 8.250 nan 0.000 0.441 200 P HA 0.019 nan 4.420 nan 0.000 0.268 200 P C -0.465 176.828 177.300 -0.011 0.000 1.208 200 P CA -0.494 62.605 63.100 -0.002 0.000 0.777 200 P CB 0.359 32.059 31.700 -0.000 0.000 0.875 201 L N 4.656 125.829 121.223 -0.084 0.000 2.315 201 L HA 0.178 4.526 4.340 0.014 0.000 0.283 201 L C 0.640 177.362 176.870 -0.247 0.000 1.089 201 L CA 0.265 54.948 54.840 -0.261 0.000 0.833 201 L CB 0.318 42.156 42.059 -0.369 0.000 1.170 201 L HN 0.267 nan 8.230 nan 0.000 0.442 202 V N 2.890 122.677 119.914 -0.213 0.000 3.556 202 V HA 0.164 4.292 4.120 0.014 0.000 0.287 202 V C 0.734 176.844 176.094 0.026 0.000 1.422 202 V CA 0.148 62.426 62.300 -0.036 0.000 1.038 202 V CB -0.192 31.690 31.823 0.097 0.000 0.850 202 V HN 0.906 nan 8.190 nan 0.000 0.437 203 W N -0.114 121.209 121.300 0.038 0.000 3.239 203 W HA 0.679 5.348 4.660 0.015 0.000 0.368 203 W C -0.212 176.265 176.519 -0.069 0.000 1.154 203 W CA -0.474 56.852 57.345 -0.032 0.000 1.860 203 W CB -0.552 28.849 29.460 -0.098 0.000 1.094 203 W HN 0.062 nan 8.180 nan 0.000 0.643 204 V N 0.000 119.845 119.914 -0.115 0.000 2.409 204 V HA 0.000 4.128 4.120 0.014 0.000 0.244 204 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 204 V CB 0.000 31.702 31.823 -0.202 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556