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 1ws2_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.555 177.584 -0.048 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 V N 4.155 124.029 119.914 -0.067 0.000 2.409 3 V HA 0.083 4.202 4.120 -0.001 0.000 0.270 3 V C 0.960 176.995 176.094 -0.098 0.000 1.019 3 V CA 0.293 62.518 62.300 -0.124 0.000 1.066 3 V CB 0.160 31.873 31.823 -0.182 0.000 1.021 3 V HN 0.826 nan 8.190 nan 0.000 0.476 4 K N 3.369 123.713 120.400 -0.093 0.000 2.426 4 K HA 0.458 4.778 4.320 -0.001 0.000 0.193 4 K C 0.469 177.025 176.600 -0.073 0.000 1.028 4 K CA 0.657 56.904 56.287 -0.067 0.000 1.047 4 K CB 0.563 33.033 32.500 -0.050 0.000 0.821 4 K HN 0.757 nan 8.250 nan 0.000 0.513 5 A N 0.204 122.957 122.820 -0.110 0.000 2.583 5 A HA 0.679 4.999 4.320 -0.001 0.000 0.298 5 A C -1.762 175.728 177.584 -0.157 0.000 1.055 5 A CA -0.319 51.660 52.037 -0.096 0.000 0.714 5 A CB 1.177 20.135 19.000 -0.070 0.000 1.277 5 A HN 0.081 nan 8.150 nan 0.000 0.406 6 A N 1.511 124.270 122.820 -0.101 0.000 2.517 6 A HA 0.910 5.230 4.320 -0.001 0.000 0.297 6 A C -0.640 176.991 177.584 0.079 0.000 1.050 6 A CA -0.573 51.416 52.037 -0.081 0.000 0.694 6 A CB 1.290 20.139 19.000 -0.251 0.000 1.277 6 A HN 1.349 nan 8.150 nan 0.000 0.400 7 R N 0.392 120.972 120.500 0.134 0.000 2.739 7 R HA 0.835 5.174 4.340 -0.001 0.000 0.271 7 R C -1.309 175.126 176.300 0.224 0.000 1.010 7 R CA -0.844 55.340 56.100 0.141 0.000 0.897 7 R CB 1.523 31.829 30.300 0.010 0.000 1.236 7 R HN 1.168 nan 8.270 nan 0.000 0.466 8 Y N -1.776 118.533 120.300 0.015 0.000 2.624 8 Y HA 0.854 5.403 4.550 -0.001 0.000 0.334 8 Y C -0.518 175.345 175.900 -0.062 0.000 1.155 8 Y CA -0.494 57.601 58.100 -0.008 0.000 1.046 8 Y CB 1.498 39.959 38.460 0.001 0.000 1.316 8 Y HN 0.980 nan 8.280 nan 0.000 0.457 9 G N 1.647 110.296 108.800 -0.252 0.000 2.360 9 G HA2 0.421 4.380 3.960 -0.001 0.000 0.276 9 G HA3 0.421 4.380 3.960 -0.001 0.000 0.276 9 G C -2.262 172.565 174.900 -0.121 0.000 1.256 9 G CA -1.153 43.743 45.100 -0.341 0.000 0.890 9 G HN 0.591 nan 8.290 nan 0.000 0.486 10 K N 0.563 120.883 120.400 -0.134 0.000 2.426 10 K HA 0.621 4.940 4.320 -0.001 0.000 0.254 10 K C -1.525 175.035 176.600 -0.066 0.000 0.936 10 K CA -0.677 55.567 56.287 -0.072 0.000 0.801 10 K CB 1.774 34.229 32.500 -0.074 0.000 1.139 10 K HN 0.506 nan 8.250 nan 0.000 0.424 11 D N 1.881 122.261 120.400 -0.034 0.000 2.268 11 D HA 0.373 5.012 4.640 -0.001 0.000 0.249 11 D C -0.561 175.738 176.300 -0.002 0.000 1.008 11 D CA 0.240 54.227 54.000 -0.023 0.000 0.939 11 D CB 0.722 41.512 40.800 -0.016 0.000 1.170 11 D HN 0.626 nan 8.370 nan 0.000 0.468 12 N N 0.890 119.596 118.700 0.011 0.000 2.727 12 N HA -0.131 4.609 4.740 -0.001 0.000 0.251 12 N C -1.075 174.466 175.510 0.051 0.000 1.040 12 N CA 0.317 53.388 53.050 0.036 0.000 0.712 12 N CB -1.241 37.267 38.487 0.035 0.000 0.912 12 N HN 0.120 nan 8.380 nan 0.000 0.545 13 V N 1.316 121.258 119.914 0.047 0.000 2.333 13 V HA 0.243 4.362 4.120 -0.001 0.000 0.274 13 V C 1.068 177.238 176.094 0.127 0.000 1.028 13 V CA -0.502 61.838 62.300 0.066 0.000 0.851 13 V CB 1.338 33.144 31.823 -0.028 0.000 1.000 13 V HN 0.115 nan 8.190 nan 0.000 0.456 14 R N 3.421 124.028 120.500 0.179 0.000 2.340 14 R HA 0.659 4.999 4.340 -0.001 0.000 0.300 14 R C -1.056 175.408 176.300 0.274 0.000 1.069 14 R CA -0.344 55.880 56.100 0.205 0.000 0.984 14 R CB 1.506 31.904 30.300 0.164 0.000 1.003 14 R HN 0.520 nan 8.270 nan 0.000 0.459 15 V N 4.039 124.106 119.914 0.255 0.000 2.623 15 V HA 0.235 4.355 4.120 -0.001 0.000 0.304 15 V C -1.362 174.878 176.094 0.244 0.000 1.054 15 V CA -0.952 61.508 62.300 0.267 0.000 0.882 15 V CB 1.595 33.550 31.823 0.219 0.000 1.002 15 V HN 0.650 nan 8.190 nan 0.000 0.424 16 Y N 4.680 125.037 120.300 0.095 0.000 2.393 16 Y HA 0.773 5.322 4.550 -0.001 0.000 0.341 16 Y C -0.368 175.552 175.900 0.033 0.000 0.988 16 Y CA -0.817 57.324 58.100 0.069 0.000 1.078 16 Y CB 1.728 40.213 38.460 0.042 0.000 1.203 16 Y HN 0.695 nan 8.280 nan 0.000 0.453 17 K N 5.322 125.453 120.400 -0.448 0.000 2.498 17 K HA 0.699 5.018 4.320 -0.001 0.000 0.254 17 K C -2.502 173.794 176.600 -0.507 0.000 0.933 17 K CA -0.874 55.209 56.287 -0.341 0.000 0.806 17 K CB 2.202 34.615 32.500 -0.145 0.000 1.301 17 K HN 0.589 nan 8.250 nan 0.000 0.432 18 V N 4.090 123.857 119.914 -0.244 0.000 2.581 18 V HA 0.382 4.502 4.120 -0.001 0.000 0.303 18 V C -1.282 174.853 176.094 0.068 0.000 1.041 18 V CA -0.455 61.765 62.300 -0.134 0.000 0.907 18 V CB 1.556 33.385 31.823 0.008 0.000 0.994 18 V HN 0.951 nan 8.190 nan 0.000 0.442 19 H N 6.156 125.224 119.070 -0.002 0.000 2.691 19 H HA 0.413 4.968 4.556 -0.001 0.000 0.281 19 H C -0.486 174.865 175.328 0.039 0.000 1.121 19 H CA -0.761 55.312 56.048 0.042 0.000 1.254 19 H CB 0.715 30.541 29.762 0.107 0.000 1.390 19 H HN 0.619 nan 8.280 nan 0.000 0.491 20 K N 4.112 124.347 120.400 -0.274 0.000 2.262 20 K HA -0.002 4.317 4.320 -0.001 0.000 0.288 20 K C -0.160 176.203 176.600 -0.394 0.000 1.090 20 K CA -0.431 55.704 56.287 -0.254 0.000 0.918 20 K CB 0.605 33.043 32.500 -0.104 0.000 1.139 20 K HN 0.491 nan 8.250 nan 0.000 0.462 21 D N 3.662 123.822 120.400 -0.401 0.000 2.348 21 D HA -0.032 4.608 4.640 -0.001 0.000 0.259 21 D C 0.241 176.482 176.300 -0.099 0.000 1.296 21 D CA 0.302 54.165 54.000 -0.228 0.000 0.931 21 D CB 0.622 41.349 40.800 -0.122 0.000 1.067 21 D HN 0.442 nan 8.370 nan 0.000 0.503 22 E N 2.988 123.147 120.200 -0.067 0.000 2.204 22 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 22 E C 1.717 178.304 176.600 -0.022 0.000 0.989 22 E CA 0.706 57.084 56.400 -0.037 0.000 0.824 22 E CB 0.354 30.040 29.700 -0.024 0.000 0.756 22 E HN 0.440 nan 8.360 nan 0.000 0.477 23 K N 0.351 120.741 120.400 -0.015 0.000 1.970 23 K HA -0.158 4.162 4.320 -0.001 0.000 0.225 23 K C 2.450 179.042 176.600 -0.012 0.000 1.045 23 K CA 2.122 58.404 56.287 -0.008 0.000 1.002 23 K CB -1.307 31.194 32.500 0.002 0.000 0.743 23 K HN 0.298 nan 8.250 nan 0.000 0.445 24 T N -2.165 112.381 114.554 -0.013 0.000 3.072 24 T HA 0.111 4.460 4.350 -0.001 0.000 0.266 24 T C 1.587 176.272 174.700 -0.024 0.000 1.127 24 T CA 1.234 63.325 62.100 -0.015 0.000 1.107 24 T CB -0.080 68.782 68.868 -0.009 0.000 0.910 24 T HN 0.553 nan 8.240 nan 0.000 0.513 25 G N 0.782 109.567 108.800 -0.026 0.000 2.363 25 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.238 25 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.238 25 G C 0.272 175.164 174.900 -0.013 0.000 1.062 25 G CA -0.108 44.980 45.100 -0.020 0.000 0.629 25 G HN 0.745 nan 8.290 nan 0.000 0.514 26 V N 3.285 123.186 119.914 -0.022 0.000 2.717 26 V HA 0.094 4.214 4.120 -0.001 0.000 0.302 26 V C 0.964 177.064 176.094 0.010 0.000 1.097 26 V CA 1.376 63.672 62.300 -0.006 0.000 1.262 26 V CB 0.478 32.302 31.823 0.003 0.000 0.846 26 V HN 0.607 nan 8.190 nan 0.000 0.485 27 Q N 3.599 123.448 119.800 0.082 0.000 2.215 27 Q HA 0.657 4.997 4.340 -0.001 0.000 0.256 27 Q C -0.498 175.630 176.000 0.215 0.000 0.972 27 Q CA -0.662 55.207 55.803 0.111 0.000 0.889 27 Q CB 1.962 30.788 28.738 0.145 0.000 1.281 27 Q HN 0.726 nan 8.270 nan 0.000 0.456 28 T N 0.748 115.365 114.554 0.105 0.000 2.971 28 T HA 0.481 4.831 4.350 -0.001 0.000 0.304 28 T C -0.709 173.771 174.700 -0.367 0.000 1.038 28 T CA -0.727 61.347 62.100 -0.042 0.000 1.007 28 T CB 1.486 70.361 68.868 0.012 0.000 1.055 28 T HN 0.508 nan 8.240 nan 0.000 0.451 29 V N 0.853 120.286 119.914 -0.801 0.000 2.864 29 V HA 0.911 5.030 4.120 -0.001 0.000 0.314 29 V C -1.989 173.479 176.094 -1.044 0.000 1.073 29 V CA -0.979 60.781 62.300 -0.899 0.000 0.956 29 V CB 1.708 32.994 31.823 -0.895 0.000 1.023 29 V HN 0.844 nan 8.190 nan 0.000 0.435 30 Y N 0.880 120.932 120.300 -0.413 0.000 2.433 30 Y HA 0.741 5.290 4.550 -0.001 0.000 0.337 30 Y C -0.229 175.582 175.900 -0.148 0.000 1.026 30 Y CA -0.508 57.461 58.100 -0.218 0.000 1.037 30 Y CB 2.128 40.439 38.460 -0.248 0.000 1.245 30 Y HN 0.918 nan 8.280 nan 0.000 0.443 31 E N 5.316 125.642 120.200 0.211 0.000 2.275 31 E HA 0.755 5.104 4.350 -0.001 0.000 0.270 31 E C -1.343 175.403 176.600 0.244 0.000 0.882 31 E CA -0.847 55.730 56.400 0.295 0.000 0.758 31 E CB 1.571 31.602 29.700 0.552 0.000 1.195 31 E HN 0.728 nan 8.360 nan 0.000 0.419 32 M N 0.900 120.631 119.600 0.219 0.000 2.578 32 M HA 0.553 5.033 4.480 -0.001 0.000 0.276 32 M C -1.582 174.812 176.300 0.156 0.000 1.245 32 M CA -0.736 54.616 55.300 0.086 0.000 0.871 32 M CB 2.276 34.862 32.600 -0.023 0.000 1.722 32 M HN 0.258 nan 8.290 nan 0.000 0.473 33 T N 1.668 116.270 114.554 0.080 0.000 2.807 33 T HA 0.717 5.067 4.350 -0.001 0.000 0.279 33 T C -0.877 173.855 174.700 0.054 0.000 0.993 33 T CA -0.517 61.660 62.100 0.129 0.000 0.970 33 T CB 1.960 70.942 68.868 0.189 0.000 0.950 33 T HN 0.519 nan 8.240 nan 0.000 0.441 34 V N 1.958 121.908 119.914 0.060 0.000 2.656 34 V HA 0.617 4.737 4.120 -0.001 0.000 0.307 34 V C -0.504 175.590 176.094 0.000 0.000 1.051 34 V CA -0.875 61.447 62.300 0.038 0.000 0.893 34 V CB 1.929 33.798 31.823 0.077 0.000 0.999 34 V HN 1.079 nan 8.190 nan 0.000 0.426 35 C N 5.397 124.682 119.300 -0.024 0.000 2.397 35 C HA 0.835 5.294 4.460 -0.001 0.000 0.325 35 C C -0.716 174.223 174.990 -0.086 0.000 1.201 35 C CA -0.152 58.835 59.018 -0.051 0.000 1.377 35 C CB 0.542 28.257 27.740 -0.042 0.000 2.038 35 C HN 0.728 nan 8.230 nan 0.000 0.457 36 V N 7.761 127.595 119.914 -0.135 0.000 2.443 36 V HA 0.516 4.635 4.120 -0.001 0.000 0.293 36 V C -0.406 175.523 176.094 -0.274 0.000 1.021 36 V CA -0.252 61.916 62.300 -0.220 0.000 0.848 36 V CB 1.507 33.138 31.823 -0.321 0.000 0.998 36 V HN 0.795 nan 8.190 nan 0.000 0.424 37 L N 5.882 126.972 121.223 -0.221 0.000 2.346 37 L HA 0.664 5.004 4.340 -0.001 0.000 0.276 37 L C -0.758 175.970 176.870 -0.237 0.000 1.006 37 L CA -0.569 54.125 54.840 -0.244 0.000 0.817 37 L CB 2.057 44.041 42.059 -0.124 0.000 1.272 37 L HN 0.385 nan 8.230 nan 0.000 0.421 38 L N 2.244 123.229 121.223 -0.397 0.000 2.317 38 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 38 L C -0.308 176.497 176.870 -0.108 0.000 1.024 38 L CA -0.512 54.135 54.840 -0.323 0.000 0.810 38 L CB 1.994 43.734 42.059 -0.531 0.000 1.240 38 L HN 0.595 nan 8.230 nan 0.000 0.427 39 E N 0.703 120.904 120.200 0.002 0.000 2.221 39 E HA 0.800 5.150 4.350 -0.001 0.000 0.268 39 E C -0.162 176.482 176.600 0.074 0.000 0.933 39 E CA -0.459 55.991 56.400 0.083 0.000 0.809 39 E CB 2.462 32.240 29.700 0.130 0.000 1.190 39 E HN 0.763 nan 8.360 nan 0.000 0.406 40 G N 0.937 109.820 108.800 0.138 0.000 2.399 40 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.256 40 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.256 40 G C -1.141 173.897 174.900 0.229 0.000 1.236 40 G CA -0.884 44.331 45.100 0.191 0.000 0.914 40 G HN 0.463 nan 8.290 nan 0.000 0.482 41 E N 1.294 121.658 120.200 0.273 0.000 2.860 41 E HA 0.179 4.528 4.350 -0.001 0.000 0.318 41 E C 1.264 177.999 176.600 0.226 0.000 1.481 41 E CA 0.119 56.671 56.400 0.254 0.000 1.613 41 E CB -0.417 29.458 29.700 0.292 0.000 1.279 41 E HN 0.468 nan 8.360 nan 0.000 0.489 42 I N -3.047 117.648 120.570 0.209 0.000 4.082 42 I HA 0.142 4.311 4.170 -0.001 0.000 0.337 42 I C 0.917 177.168 176.117 0.224 0.000 1.352 42 I CA -0.152 61.270 61.300 0.202 0.000 1.097 42 I CB 0.401 38.542 38.000 0.235 0.000 1.048 42 I HN -0.085 nan 8.210 nan 0.000 0.393 43 E N 2.525 122.836 120.200 0.185 0.000 2.245 43 E HA -0.286 4.064 4.350 -0.001 0.000 0.217 43 E C 2.171 178.890 176.600 0.198 0.000 1.069 43 E CA 3.123 59.620 56.400 0.162 0.000 0.877 43 E CB -0.884 28.862 29.700 0.077 0.000 0.757 43 E HN 0.777 nan 8.360 nan 0.000 0.464 44 T N -2.481 112.147 114.554 0.122 0.000 3.023 44 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 44 T C 1.907 176.626 174.700 0.032 0.000 1.093 44 T CA 1.075 63.216 62.100 0.068 0.000 1.129 44 T CB -0.344 68.543 68.868 0.032 0.000 0.899 44 T HN 0.228 nan 8.240 nan 0.000 0.491 45 S N 0.719 116.419 115.700 -0.000 0.000 2.402 45 S HA -0.108 4.362 4.470 -0.001 0.000 0.229 45 S C 1.758 176.235 174.600 -0.204 0.000 1.021 45 S CA 0.516 58.627 58.200 -0.147 0.000 0.974 45 S CB -0.949 62.079 63.200 -0.286 0.000 0.800 45 S HN 0.617 nan 8.310 nan 0.000 0.484 46 Y N 2.823 123.095 120.300 -0.046 0.000 2.206 46 Y HA 0.007 4.556 4.550 -0.001 0.000 0.292 46 Y C 3.352 179.238 175.900 -0.025 0.000 1.123 46 Y CA 1.341 59.421 58.100 -0.034 0.000 1.142 46 Y CB -1.078 37.368 38.460 -0.022 0.000 1.006 46 Y HN 0.527 nan 8.280 nan 0.000 0.518 47 T N -2.826 111.824 114.554 0.159 0.000 2.937 47 T HA 0.016 4.366 4.350 -0.001 0.000 0.260 47 T C 1.499 176.223 174.700 0.040 0.000 1.051 47 T CA 0.874 63.025 62.100 0.084 0.000 1.141 47 T CB 0.075 68.982 68.868 0.065 0.000 0.879 47 T HN -0.042 nan 8.240 nan 0.000 0.459 48 K N 0.387 120.801 120.400 0.024 0.000 2.501 48 K HA 0.595 4.914 4.320 -0.001 0.000 0.204 48 K C 0.862 177.452 176.600 -0.016 0.000 1.067 48 K CA 0.373 56.662 56.287 0.004 0.000 1.060 48 K CB 0.660 33.163 32.500 0.005 0.000 0.873 48 K HN 0.423 nan 8.250 nan 0.000 0.540 49 A N 1.984 124.785 122.820 -0.031 0.000 2.798 49 A HA -0.246 4.074 4.320 -0.001 0.000 0.282 49 A C 0.015 177.560 177.584 -0.066 0.000 1.464 49 A CA 1.443 53.445 52.037 -0.058 0.000 0.844 49 A CB -2.079 16.893 19.000 -0.047 0.000 1.006 49 A HN 0.486 nan 8.150 nan 0.000 0.577 50 D N -0.183 120.180 120.400 -0.061 0.000 2.352 50 D HA 0.381 5.021 4.640 -0.001 0.000 0.245 50 D C 0.958 177.205 176.300 -0.087 0.000 1.224 50 D CA -0.163 53.801 54.000 -0.060 0.000 0.879 50 D CB 0.216 40.992 40.800 -0.040 0.000 1.057 50 D HN 0.234 nan 8.370 nan 0.000 0.491 51 N N 1.888 120.535 118.700 -0.089 0.000 2.467 51 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 51 N C 1.385 176.839 175.510 -0.093 0.000 1.106 51 N CA 0.320 53.305 53.050 -0.108 0.000 0.892 51 N CB 0.189 38.616 38.487 -0.100 0.000 0.969 51 N HN 0.515 nan 8.380 nan 0.000 0.454 52 S N -0.020 115.633 115.700 -0.079 0.000 2.447 52 S HA -0.089 4.380 4.470 -0.001 0.000 0.233 52 S C 1.930 176.463 174.600 -0.112 0.000 1.006 52 S CA 0.868 59.021 58.200 -0.078 0.000 0.957 52 S CB -0.657 62.500 63.200 -0.072 0.000 0.773 52 S HN 0.196 nan 8.310 nan 0.000 0.507 53 V N -1.647 118.195 119.914 -0.121 0.000 3.623 53 V HA 0.456 4.575 4.120 -0.001 0.000 0.271 53 V C 0.549 176.656 176.094 0.021 0.000 1.248 53 V CA -0.098 62.117 62.300 -0.141 0.000 1.156 53 V CB -0.959 30.829 31.823 -0.058 0.000 0.870 53 V HN 0.445 nan 8.190 nan 0.000 0.453 54 I N 1.666 122.203 120.570 -0.054 0.000 2.297 54 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 54 I C -0.177 175.937 176.117 -0.006 0.000 1.033 54 I CA -0.549 60.699 61.300 -0.087 0.000 1.253 54 I CB 1.669 39.504 38.000 -0.275 0.000 1.396 54 I HN -0.037 nan 8.210 nan 0.000 0.476 55 V N 7.279 127.232 119.914 0.064 0.000 2.446 55 V HA 0.148 4.267 4.120 -0.001 0.000 0.276 55 V C 0.971 177.146 176.094 0.134 0.000 1.030 55 V CA -0.461 61.851 62.300 0.020 0.000 1.033 55 V CB 0.539 32.264 31.823 -0.164 0.000 0.993 55 V HN 0.824 nan 8.190 nan 0.000 0.477 56 A N 4.385 127.257 122.820 0.087 0.000 2.483 56 A HA 0.316 4.636 4.320 -0.001 0.000 0.238 56 A C 1.703 179.365 177.584 0.130 0.000 1.070 56 A CA 0.391 52.482 52.037 0.090 0.000 0.770 56 A CB 0.180 19.210 19.000 0.050 0.000 1.008 56 A HN 1.127 nan 8.150 nan 0.000 0.497 57 T N -1.059 113.577 114.554 0.137 0.000 2.759 57 T HA -0.209 4.141 4.350 -0.001 0.000 0.269 57 T C 1.328 176.059 174.700 0.052 0.000 1.042 57 T CA 1.893 64.051 62.100 0.096 0.000 1.140 57 T CB -0.389 68.535 68.868 0.094 0.000 0.864 57 T HN 0.725 nan 8.240 nan 0.000 0.455 58 D N 0.915 121.349 120.400 0.057 0.000 2.178 58 D HA -0.096 4.544 4.640 -0.001 0.000 0.201 58 D C 2.019 178.358 176.300 0.065 0.000 0.980 58 D CA 1.308 55.341 54.000 0.055 0.000 0.842 58 D CB -0.051 40.782 40.800 0.055 0.000 0.948 58 D HN 0.506 nan 8.370 nan 0.000 0.472 59 S N 0.264 116.014 115.700 0.084 0.000 2.395 59 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 59 S C 2.207 176.884 174.600 0.130 0.000 1.027 59 S CA 0.171 58.437 58.200 0.110 0.000 0.965 59 S CB -0.056 63.225 63.200 0.136 0.000 0.812 59 S HN 0.340 nan 8.310 nan 0.000 0.482 60 I N 1.871 122.516 120.570 0.125 0.000 2.264 60 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 60 I C 2.551 178.690 176.117 0.036 0.000 1.111 60 I CA 1.239 62.622 61.300 0.139 0.000 1.382 60 I CB -0.351 37.630 38.000 -0.030 0.000 1.060 60 I HN 0.269 nan 8.210 nan 0.000 0.418 61 K N 1.296 121.676 120.400 -0.034 0.000 1.991 61 K HA -0.224 4.095 4.320 -0.001 0.000 0.212 61 K C 1.987 178.437 176.600 -0.250 0.000 1.049 61 K CA 1.985 58.170 56.287 -0.170 0.000 0.932 61 K CB -0.100 32.353 32.500 -0.079 0.000 0.717 61 K HN 0.280 nan 8.250 nan 0.000 0.441 62 N N 0.320 119.003 118.700 -0.028 0.000 2.060 62 N HA -0.170 4.570 4.740 -0.001 0.000 0.195 62 N C 1.775 177.296 175.510 0.019 0.000 1.028 62 N CA 2.063 55.155 53.050 0.071 0.000 0.861 62 N CB -1.010 37.542 38.487 0.108 0.000 1.029 62 N HN 0.286 nan 8.380 nan 0.000 0.428 63 T N 1.822 116.374 114.554 -0.004 0.000 2.788 63 T HA 0.017 4.366 4.350 -0.001 0.000 0.268 63 T C 2.131 176.774 174.700 -0.096 0.000 1.044 63 T CA 0.589 62.641 62.100 -0.080 0.000 1.139 63 T CB -0.185 68.639 68.868 -0.073 0.000 0.867 63 T HN 0.200 nan 8.240 nan 0.000 0.454 64 I N -0.073 120.441 120.570 -0.094 0.000 2.226 64 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 64 I C 2.162 178.311 176.117 0.054 0.000 1.100 64 I CA 1.445 62.708 61.300 -0.061 0.000 1.374 64 I CB -0.362 37.537 38.000 -0.167 0.000 1.057 64 I HN 0.217 nan 8.210 nan 0.000 0.413 65 Y N 0.529 120.880 120.300 0.085 0.000 2.163 65 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 65 Y C 2.404 178.333 175.900 0.048 0.000 1.136 65 Y CA 0.968 59.109 58.100 0.069 0.000 1.147 65 Y CB -0.856 37.636 38.460 0.053 0.000 0.987 65 Y HN 0.063 nan 8.280 nan 0.000 0.509 66 I N -0.547 120.123 120.570 0.166 0.000 2.127 66 I HA -0.356 3.813 4.170 -0.001 0.000 0.241 66 I C 2.198 178.342 176.117 0.045 0.000 1.075 66 I CA 2.010 63.355 61.300 0.074 0.000 1.334 66 I CB -0.739 37.269 38.000 0.012 0.000 1.040 66 I HN 0.190 nan 8.210 nan 0.000 0.405 67 T N 0.761 115.318 114.554 0.005 0.000 2.737 67 T HA -0.233 4.116 4.350 -0.001 0.000 0.269 67 T C 1.944 176.771 174.700 0.213 0.000 1.040 67 T CA 1.559 63.680 62.100 0.035 0.000 1.142 67 T CB -0.395 68.435 68.868 -0.064 0.000 0.861 67 T HN 0.516 nan 8.240 nan 0.000 0.456 68 A N 1.317 124.296 122.820 0.265 0.000 1.968 68 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 68 A C 2.184 179.786 177.584 0.029 0.000 1.169 68 A CA 1.633 53.729 52.037 0.098 0.000 0.638 68 A CB -0.438 18.538 19.000 -0.040 0.000 0.812 68 A HN 0.308 nan 8.150 nan 0.000 0.446 69 K N 0.220 120.661 120.400 0.068 0.000 2.044 69 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 69 K C 1.713 178.327 176.600 0.023 0.000 1.049 69 K CA 2.172 58.484 56.287 0.041 0.000 0.927 69 K CB -0.356 32.174 32.500 0.050 0.000 0.713 69 K HN 0.560 nan 8.250 nan 0.000 0.443 70 Q N -0.372 119.446 119.800 0.029 0.000 2.282 70 Q HA 0.206 4.545 4.340 -0.001 0.000 0.206 70 Q C -0.598 175.408 176.000 0.010 0.000 0.878 70 Q CA -0.222 55.589 55.803 0.014 0.000 0.944 70 Q CB 0.639 29.381 28.738 0.006 0.000 1.100 70 Q HN 0.195 nan 8.270 nan 0.000 0.509 71 N N -0.092 118.622 118.700 0.023 0.000 2.525 71 N HA 0.369 5.109 4.740 -0.001 0.000 0.270 71 N C -2.870 172.630 175.510 -0.018 0.000 1.321 71 N CA -1.567 51.497 53.050 0.023 0.000 0.797 71 N CB 1.917 40.459 38.487 0.091 0.000 1.529 71 N HN -0.232 nan 8.380 nan 0.000 0.491 72 P HA 0.007 nan 4.420 nan 0.000 0.268 72 P C 0.839 178.039 177.300 -0.165 0.000 1.208 72 P CA -0.162 62.857 63.100 -0.136 0.000 0.777 72 P CB 0.672 32.299 31.700 -0.121 0.000 0.875 73 V N -1.577 118.084 119.914 -0.421 0.000 3.528 73 V HA 0.257 4.377 4.120 -0.001 0.000 0.294 73 V C 0.397 176.175 176.094 -0.526 0.000 1.404 73 V CA 0.415 62.325 62.300 -0.651 0.000 1.065 73 V CB -0.008 31.248 31.823 -0.943 0.000 0.904 73 V HN 0.542 nan 8.190 nan 0.000 0.435 74 T N 2.434 116.704 114.554 -0.473 0.000 2.876 74 T HA 0.634 4.983 4.350 -0.001 0.000 0.289 74 T C -2.901 171.688 174.700 -0.184 0.000 1.014 74 T CA -1.535 60.341 62.100 -0.373 0.000 0.986 74 T CB 2.082 70.632 68.868 -0.530 0.000 1.021 74 T HN 0.342 nan 8.240 nan 0.000 0.458 75 P HA 0.286 nan 4.420 nan 0.000 0.272 75 P C -2.164 175.046 177.300 -0.149 0.000 1.240 75 P CA -1.319 61.723 63.100 -0.097 0.000 0.791 75 P CB 0.263 31.981 31.700 0.029 0.000 0.978 76 P HA -0.164 nan 4.420 nan 0.000 0.216 76 P C 1.180 178.373 177.300 -0.178 0.000 1.150 76 P CA 1.536 64.569 63.100 -0.113 0.000 0.837 76 P CB 0.087 31.714 31.700 -0.121 0.000 0.786 77 E N -0.345 119.624 120.200 -0.385 0.000 2.077 77 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 77 E C 1.974 178.260 176.600 -0.523 0.000 0.989 77 E CA 0.774 56.787 56.400 -0.644 0.000 0.800 77 E CB -1.174 27.633 29.700 -1.489 0.000 0.746 77 E HN 0.150 nan 8.360 nan 0.000 0.452 78 L N -0.148 120.832 121.223 -0.405 0.000 2.005 78 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 78 L C 2.029 178.830 176.870 -0.116 0.000 1.072 78 L CA 1.578 56.294 54.840 -0.207 0.000 0.744 78 L CB -0.690 41.313 42.059 -0.094 0.000 0.895 78 L HN 0.131 nan 8.230 nan 0.000 0.433 79 F N 0.758 120.584 119.950 -0.206 0.000 2.091 79 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 79 F C 2.189 177.908 175.800 -0.136 0.000 1.103 79 F CA 1.946 59.849 58.000 -0.163 0.000 1.228 79 F CB -1.053 37.846 39.000 -0.169 0.000 0.984 79 F HN 0.165 nan 8.300 nan 0.000 0.477 80 G N -1.118 107.551 108.800 -0.217 0.000 2.418 80 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 80 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 80 G C 1.818 176.568 174.900 -0.250 0.000 1.158 80 G CA 0.927 45.870 45.100 -0.263 0.000 0.771 80 G HN 0.440 nan 8.290 nan 0.000 0.545 81 S N 0.650 116.221 115.700 -0.214 0.000 2.353 81 S HA -0.108 4.361 4.470 -0.001 0.000 0.222 81 S C 2.289 176.791 174.600 -0.165 0.000 1.035 81 S CA 1.187 59.288 58.200 -0.166 0.000 1.025 81 S CB -0.304 62.801 63.200 -0.157 0.000 0.902 81 S HN 0.379 nan 8.310 nan 0.000 0.440 82 I N 0.993 121.445 120.570 -0.195 0.000 2.163 82 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 82 I C 2.354 178.348 176.117 -0.204 0.000 1.085 82 I CA 0.949 62.144 61.300 -0.175 0.000 1.347 82 I CB -0.376 37.525 38.000 -0.164 0.000 1.044 82 I HN 0.222 nan 8.210 nan 0.000 0.408 83 L N 1.076 122.080 121.223 -0.365 0.000 2.012 83 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 83 L C 2.315 179.171 176.870 -0.024 0.000 1.073 83 L CA 2.359 57.002 54.840 -0.329 0.000 0.748 83 L CB -1.220 40.460 42.059 -0.632 0.000 0.891 83 L HN 0.215 nan 8.230 nan 0.000 0.431 84 G N -2.333 106.440 108.800 -0.045 0.000 2.402 84 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 84 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 84 G C 1.441 176.390 174.900 0.082 0.000 1.162 84 G CA 0.999 46.136 45.100 0.061 0.000 0.777 84 G HN 0.416 nan 8.290 nan 0.000 0.539 85 T N 0.116 114.668 114.554 -0.002 0.000 2.699 85 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 85 T C 2.007 176.692 174.700 -0.025 0.000 1.036 85 T CA 1.776 63.864 62.100 -0.019 0.000 1.147 85 T CB -0.390 68.452 68.868 -0.044 0.000 0.862 85 T HN 0.644 nan 8.240 nan 0.000 0.446 86 H N 0.147 119.126 119.070 -0.152 0.000 2.352 86 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 86 H C 1.822 176.969 175.328 -0.302 0.000 1.097 86 H CA 1.698 57.579 56.048 -0.279 0.000 1.311 86 H CB -0.435 29.076 29.762 -0.418 0.000 1.377 86 H HN 0.390 nan 8.280 nan 0.000 0.504 87 F N 0.622 120.590 119.950 0.030 0.000 2.146 87 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 87 F C 2.571 178.337 175.800 -0.058 0.000 1.096 87 F CA 1.331 59.350 58.000 0.032 0.000 1.275 87 F CB -0.404 38.642 39.000 0.078 0.000 1.008 87 F HN 0.332 nan 8.300 nan 0.000 0.480 88 I N -1.532 119.080 120.570 0.070 0.000 2.361 88 I HA -0.182 3.987 4.170 -0.001 0.000 0.251 88 I C 1.752 177.821 176.117 -0.080 0.000 1.133 88 I CA 1.658 62.949 61.300 -0.015 0.000 1.413 88 I CB -0.581 37.413 38.000 -0.010 0.000 1.073 88 I HN 0.177 nan 8.210 nan 0.000 0.424 89 E N 1.423 121.529 120.200 -0.157 0.000 2.076 89 E HA -0.167 4.183 4.350 -0.001 0.000 0.190 89 E C 1.974 178.363 176.600 -0.352 0.000 0.979 89 E CA 0.774 57.042 56.400 -0.219 0.000 0.807 89 E CB -0.003 29.570 29.700 -0.212 0.000 0.761 89 E HN 0.299 nan 8.360 nan 0.000 0.454 90 K N 0.009 120.031 120.400 -0.631 0.000 2.283 90 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 90 K C -0.583 175.508 176.600 -0.848 0.000 1.048 90 K CA 0.858 56.616 56.287 -0.881 0.000 0.948 90 K CB 0.140 31.806 32.500 -1.389 0.000 0.742 90 K HN 0.020 nan 8.250 nan 0.000 0.458 91 Y N -0.320 119.886 120.300 -0.157 0.000 2.421 91 Y HA 0.331 4.880 4.550 -0.001 0.000 0.339 91 Y C 0.480 176.304 175.900 -0.128 0.000 0.996 91 Y CA -1.216 56.827 58.100 -0.095 0.000 1.046 91 Y CB 1.758 40.126 38.460 -0.154 0.000 1.226 91 Y HN -0.099 nan 8.280 nan 0.000 0.445 92 N N 0.878 119.682 118.700 0.174 0.000 2.250 92 N HA -0.155 4.584 4.740 -0.001 0.000 0.181 92 N C 1.230 176.778 175.510 0.063 0.000 1.017 92 N CA 1.193 54.313 53.050 0.116 0.000 0.866 92 N CB -0.029 38.555 38.487 0.162 0.000 0.985 92 N HN 0.764 nan 8.380 nan 0.000 0.429 93 H N 0.214 119.269 119.070 -0.024 0.000 2.547 93 H HA 0.216 4.771 4.556 -0.001 0.000 0.266 93 H C 0.135 175.251 175.328 -0.353 0.000 0.988 93 H CA -0.077 55.923 56.048 -0.080 0.000 1.147 93 H CB 0.076 29.859 29.762 0.036 0.000 1.365 93 H HN 0.046 nan 8.280 nan 0.000 0.589 94 I N 2.661 122.764 120.570 -0.778 0.000 2.354 94 I HA 0.112 4.282 4.170 -0.001 0.000 0.292 94 I C 0.415 176.139 176.117 -0.655 0.000 0.989 94 I CA -0.526 60.419 61.300 -0.592 0.000 1.188 94 I CB 1.348 39.147 38.000 -0.336 0.000 1.342 94 I HN 0.334 nan 8.210 nan 0.000 0.457 95 H N 4.319 123.377 119.070 -0.021 0.000 3.058 95 H HA 0.511 5.067 4.556 -0.001 0.000 0.266 95 H C 0.064 175.374 175.328 -0.030 0.000 1.135 95 H CA -0.046 55.996 56.048 -0.009 0.000 1.174 95 H CB 1.594 31.361 29.762 0.008 0.000 1.581 95 H HN 0.591 nan 8.280 nan 0.000 0.553 96 A N 1.072 123.893 122.820 0.002 0.000 2.520 96 A HA 0.747 5.066 4.320 -0.001 0.000 0.298 96 A C -1.154 176.301 177.584 -0.215 0.000 1.051 96 A CA -0.233 51.742 52.037 -0.103 0.000 0.690 96 A CB 1.587 20.555 19.000 -0.054 0.000 1.281 96 A HN 0.209 nan 8.150 nan 0.000 0.402 97 A N 2.270 124.874 122.820 -0.360 0.000 2.359 97 A HA 0.751 5.070 4.320 -0.001 0.000 0.303 97 A C -1.016 176.250 177.584 -0.531 0.000 1.066 97 A CA -0.530 51.297 52.037 -0.350 0.000 0.730 97 A CB 0.775 19.683 19.000 -0.153 0.000 1.211 97 A HN 0.843 nan 8.150 nan 0.000 0.439 98 H N 1.959 120.946 119.070 -0.138 0.000 2.551 98 H HA 0.490 5.045 4.556 -0.001 0.000 0.321 98 H C -1.121 174.126 175.328 -0.134 0.000 1.028 98 H CA -0.478 55.502 56.048 -0.113 0.000 1.215 98 H CB 1.625 31.328 29.762 -0.098 0.000 1.414 98 H HN 0.332 nan 8.280 nan 0.000 0.480 99 V N 3.895 123.788 119.914 -0.036 0.000 2.448 99 V HA 0.191 4.310 4.120 -0.001 0.000 0.295 99 V C -0.067 175.995 176.094 -0.053 0.000 1.025 99 V CA -0.755 61.502 62.300 -0.072 0.000 0.859 99 V CB 1.901 33.658 31.823 -0.111 0.000 0.988 99 V HN 0.697 nan 8.190 nan 0.000 0.431 100 N N 3.584 122.254 118.700 -0.050 0.000 2.314 100 N HA 0.715 5.455 4.740 -0.001 0.000 0.294 100 N C -1.361 174.126 175.510 -0.039 0.000 1.029 100 N CA -0.406 52.617 53.050 -0.047 0.000 0.845 100 N CB 1.643 40.104 38.487 -0.044 0.000 1.321 100 N HN 0.617 nan 8.380 nan 0.000 0.481 101 I N 2.670 123.211 120.570 -0.049 0.000 2.478 101 I HA 0.338 4.508 4.170 -0.001 0.000 0.287 101 I C -0.919 175.146 176.117 -0.087 0.000 1.042 101 I CA -0.983 60.293 61.300 -0.040 0.000 1.067 101 I CB 1.974 39.970 38.000 -0.007 0.000 1.233 101 I HN 0.131 nan 8.210 nan 0.000 0.431 102 V N 5.327 125.170 119.914 -0.120 0.000 2.370 102 V HA 0.277 4.397 4.120 -0.001 0.000 0.283 102 V C -0.171 175.689 176.094 -0.389 0.000 1.023 102 V CA -0.507 61.655 62.300 -0.230 0.000 0.857 102 V CB 1.413 33.100 31.823 -0.227 0.000 0.985 102 V HN 0.777 nan 8.190 nan 0.000 0.443 103 C N 4.947 124.044 119.300 -0.338 0.000 2.285 103 C HA 0.506 4.965 4.460 -0.001 0.000 0.335 103 C C 0.395 175.160 174.990 -0.374 0.000 1.267 103 C CA -0.679 58.152 59.018 -0.311 0.000 1.762 103 C CB -0.811 26.814 27.740 -0.192 0.000 2.365 103 C HN 0.874 nan 8.230 nan 0.000 0.527 104 H N 1.109 120.130 119.070 -0.082 0.000 2.467 104 H HA 0.399 4.954 4.556 -0.001 0.000 0.331 104 H C 0.150 175.338 175.328 -0.234 0.000 1.120 104 H CA -0.400 55.546 56.048 -0.169 0.000 1.270 104 H CB 0.762 30.393 29.762 -0.219 0.000 1.466 104 H HN 0.516 nan 8.280 nan 0.000 0.504 105 R N 2.297 122.717 120.500 -0.134 0.000 2.401 105 R HA 0.039 4.379 4.340 -0.001 0.000 0.299 105 R C -0.904 175.223 176.300 -0.288 0.000 1.064 105 R CA 0.250 56.266 56.100 -0.140 0.000 1.000 105 R CB 0.536 30.804 30.300 -0.052 0.000 0.973 105 R HN 0.642 nan 8.270 nan 0.000 0.438 106 W N 2.443 123.729 121.300 -0.024 0.000 2.483 106 W HA 0.181 4.840 4.660 -0.001 0.000 0.291 106 W C -0.399 176.146 176.519 0.044 0.000 0.997 106 W CA -0.735 56.588 57.345 -0.036 0.000 1.591 106 W CB 1.706 31.001 29.460 -0.275 0.000 1.434 106 W HN 0.425 nan 8.180 nan 0.000 0.420 107 T N 2.653 117.432 114.554 0.374 0.000 2.870 107 T HA 0.118 4.467 4.350 -0.001 0.000 0.300 107 T C 0.525 175.514 174.700 0.482 0.000 0.989 107 T CA -0.356 61.953 62.100 0.348 0.000 1.139 107 T CB 0.644 69.653 68.868 0.234 0.000 0.920 107 T HN 0.231 nan 8.240 nan 0.000 0.537 108 R N 3.388 124.156 120.500 0.447 0.000 2.538 108 R HA 0.113 4.452 4.340 -0.001 0.000 0.282 108 R C 0.401 176.739 176.300 0.062 0.000 1.009 108 R CA -0.063 56.146 56.100 0.181 0.000 1.063 108 R CB 0.191 30.568 30.300 0.128 0.000 0.945 108 R HN 0.612 nan 8.270 nan 0.000 0.414 109 M N 2.760 122.329 119.600 -0.052 0.000 2.250 109 M HA 0.177 4.657 4.480 -0.001 0.000 0.344 109 M C -0.433 175.861 176.300 -0.010 0.000 1.150 109 M CA -0.229 55.063 55.300 -0.014 0.000 1.147 109 M CB 0.782 33.355 32.600 -0.045 0.000 1.498 109 M HN 0.282 nan 8.290 nan 0.000 0.461 110 D N 3.378 123.783 120.400 0.009 0.000 2.374 110 D HA 0.220 4.860 4.640 -0.001 0.000 0.240 110 D C -0.374 175.926 176.300 -0.000 0.000 1.229 110 D CA -0.082 53.924 54.000 0.010 0.000 0.895 110 D CB 0.660 41.471 40.800 0.018 0.000 1.046 110 D HN 0.333 nan 8.370 nan 0.000 0.498 111 I N 2.473 123.045 120.570 0.002 0.000 2.293 111 I HA 0.249 4.419 4.170 -0.001 0.000 0.299 111 I C 0.904 177.023 176.117 0.005 0.000 1.153 111 I CA -0.182 61.117 61.300 -0.001 0.000 1.302 111 I CB -1.028 36.975 38.000 0.005 0.000 1.460 111 I HN 0.424 nan 8.210 nan 0.000 0.552 112 D N 1.969 122.370 120.400 0.002 0.000 0.000 112 D HA 0.517 5.156 4.640 -0.001 0.000 0.000 112 D C 0.440 176.742 176.300 0.004 0.000 0.000 112 D CA -0.123 nan 54.000 nan 0.000 0.000 112 D CB 0.718 41.519 40.800 0.002 0.000 0.000 112 D HN 0.812 nan 8.370 nan 0.000 0.000 113 G N -0.763 108.040 108.800 0.006 0.000 2.176 113 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.232 113 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.232 113 G C 0.189 175.092 174.900 0.004 0.000 0.986 113 G CA 0.705 45.809 45.100 0.007 0.000 0.643 113 G HN 0.634 nan 8.290 nan 0.000 0.522 114 K N 1.110 121.511 120.400 0.001 0.000 2.274 114 K HA 0.504 4.823 4.320 -0.001 0.000 0.262 114 K C -2.678 173.917 176.600 -0.007 0.000 0.961 114 K CA -2.127 54.155 56.287 -0.008 0.000 0.833 114 K CB 1.953 34.443 32.500 -0.017 0.000 1.102 114 K HN -0.008 nan 8.250 nan 0.000 0.436 115 P HA -0.025 nan 4.420 nan 0.000 0.263 115 P C -0.448 176.818 177.300 -0.056 0.000 1.195 115 P CA 0.210 63.299 63.100 -0.018 0.000 0.762 115 P CB 0.254 31.948 31.700 -0.012 0.000 0.799 116 H N 6.750 125.722 119.070 -0.163 0.000 2.610 116 H HA 0.112 4.667 4.556 -0.001 0.000 0.336 116 H C -1.372 173.780 175.328 -0.294 0.000 1.087 116 H CA -1.793 54.109 56.048 -0.243 0.000 1.405 116 H CB 1.258 30.847 29.762 -0.289 0.000 1.460 116 H HN 0.310 nan 8.280 nan 0.000 0.538 117 P HA -0.071 nan 4.420 nan 0.000 0.233 117 P C 0.241 177.414 177.300 -0.212 0.000 1.167 117 P CA 1.229 64.114 63.100 -0.358 0.000 0.770 117 P CB 0.211 31.703 31.700 -0.345 0.000 0.837 118 H N -3.449 115.567 119.070 -0.090 0.000 3.038 118 H HA 0.520 5.076 4.556 -0.001 0.000 0.238 118 H C -0.969 174.181 175.328 -0.297 0.000 1.246 118 H CA -0.458 55.526 56.048 -0.106 0.000 0.966 118 H CB 0.017 29.792 29.762 0.022 0.000 2.394 118 H HN -0.214 nan 8.280 nan 0.000 0.633 119 S N 1.094 116.373 115.700 -0.702 0.000 2.619 119 S HA 0.573 5.042 4.470 -0.001 0.000 0.280 119 S C -1.220 172.860 174.600 -0.867 0.000 1.150 119 S CA -0.475 57.379 58.200 -0.577 0.000 0.978 119 S CB 1.405 64.312 63.200 -0.488 0.000 1.041 119 S HN 0.296 nan 8.310 nan 0.000 0.485 120 F N 1.704 121.650 119.950 -0.006 0.000 2.603 120 F HA 0.699 5.226 4.527 -0.001 0.000 0.317 120 F C -0.312 175.622 175.800 0.223 0.000 1.066 120 F CA -0.984 57.080 58.000 0.107 0.000 0.941 120 F CB 1.376 40.429 39.000 0.090 0.000 1.291 120 F HN 0.447 nan 8.300 nan 0.000 0.472 121 I N 1.476 122.371 120.570 0.541 0.000 2.545 121 I HA 0.535 4.704 4.170 -0.001 0.000 0.292 121 I C -0.440 175.924 176.117 0.412 0.000 1.040 121 I CA -0.999 60.565 61.300 0.441 0.000 1.068 121 I CB 1.418 39.551 38.000 0.223 0.000 1.251 121 I HN 0.555 nan 8.210 nan 0.000 0.424 122 R N 5.557 126.182 120.500 0.208 0.000 2.824 122 R HA 0.059 4.399 4.340 -0.001 0.000 0.240 122 R C 0.376 176.665 176.300 -0.019 0.000 1.548 122 R CA 0.053 56.068 56.100 -0.141 0.000 1.119 122 R CB -0.560 29.545 30.300 -0.325 0.000 1.189 122 R HN 0.663 nan 8.270 nan 0.000 0.596 123 D N 0.421 120.840 120.400 0.032 0.000 2.323 123 D HA 0.008 4.648 4.640 -0.001 0.000 0.239 123 D C -0.569 175.746 176.300 0.025 0.000 1.129 123 D CA 0.021 54.048 54.000 0.046 0.000 0.865 123 D CB 0.092 40.940 40.800 0.081 0.000 0.913 123 D HN 0.267 nan 8.370 nan 0.000 0.517 124 S N -0.886 114.810 115.700 -0.007 0.000 2.678 124 S HA 0.107 4.576 4.470 -0.001 0.000 0.290 124 S C -0.565 174.023 174.600 -0.019 0.000 1.047 124 S CA -0.584 57.616 58.200 -0.000 0.000 0.851 124 S CB 1.084 64.300 63.200 0.028 0.000 1.058 124 S HN -0.116 nan 8.310 nan 0.000 0.451 125 E N 1.854 122.046 120.200 -0.013 0.000 2.502 125 E HA 0.146 4.495 4.350 -0.001 0.000 0.194 125 E C 0.535 177.141 176.600 0.011 0.000 1.062 125 E CA 0.270 56.662 56.400 -0.014 0.000 0.867 125 E CB 0.103 29.793 29.700 -0.017 0.000 0.888 125 E HN 0.603 nan 8.360 nan 0.000 0.510 126 E N 1.246 121.461 120.200 0.025 0.000 2.452 126 E HA -0.046 4.303 4.350 -0.001 0.000 0.261 126 E C -0.446 176.191 176.600 0.061 0.000 0.987 126 E CA 0.254 56.685 56.400 0.052 0.000 0.926 126 E CB 0.449 30.198 29.700 0.081 0.000 0.934 126 E HN -0.072 nan 8.360 nan 0.000 0.452 127 K N 3.811 124.247 120.400 0.059 0.000 2.295 127 K HA 0.437 4.756 4.320 -0.001 0.000 0.239 127 K C -0.412 176.237 176.600 0.082 0.000 0.991 127 K CA -0.960 55.342 56.287 0.024 0.000 0.845 127 K CB 1.913 34.391 32.500 -0.037 0.000 1.197 127 K HN 0.496 nan 8.250 nan 0.000 0.441 128 R N 1.512 122.017 120.500 0.009 0.000 2.480 128 R HA 0.318 4.657 4.340 -0.001 0.000 0.306 128 R C -1.252 175.004 176.300 -0.074 0.000 0.958 128 R CA -0.292 55.827 56.100 0.030 0.000 0.861 128 R CB 0.826 31.042 30.300 -0.139 0.000 1.171 128 R HN 0.745 nan 8.270 nan 0.000 0.445 129 N N 1.669 120.325 118.700 -0.073 0.000 2.380 129 N HA 0.571 5.311 4.740 -0.001 0.000 0.290 129 N C -1.586 173.842 175.510 -0.136 0.000 1.236 129 N CA -0.891 52.091 53.050 -0.114 0.000 0.780 129 N CB 2.562 40.983 38.487 -0.110 0.000 1.438 129 N HN 0.352 nan 8.380 nan 0.000 0.491 130 V N -2.423 117.418 119.914 -0.123 0.000 2.808 130 V HA 0.521 4.641 4.120 -0.001 0.000 0.308 130 V C -1.156 174.879 176.094 -0.099 0.000 1.099 130 V CA -0.801 61.423 62.300 -0.126 0.000 0.920 130 V CB 1.737 33.482 31.823 -0.131 0.000 1.014 130 V HN 0.684 nan 8.190 nan 0.000 0.425 131 Q N 2.388 122.135 119.800 -0.089 0.000 2.325 131 Q HA 0.722 5.061 4.340 -0.001 0.000 0.262 131 Q C -1.604 174.375 176.000 -0.036 0.000 0.968 131 Q CA -0.572 55.197 55.803 -0.056 0.000 0.877 131 Q CB 2.107 30.817 28.738 -0.047 0.000 1.253 131 Q HN 0.836 nan 8.270 nan 0.000 0.448 132 V N 4.829 124.720 119.914 -0.038 0.000 2.378 132 V HA 0.277 4.397 4.120 -0.001 0.000 0.288 132 V C -0.790 175.285 176.094 -0.031 0.000 1.016 132 V CA -0.746 61.532 62.300 -0.037 0.000 0.840 132 V CB 1.785 33.559 31.823 -0.082 0.000 0.994 132 V HN 0.752 nan 8.190 nan 0.000 0.431 133 D N 4.246 124.639 120.400 -0.012 0.000 2.349 133 D HA 0.351 4.990 4.640 -0.001 0.000 0.232 133 D C -0.523 175.716 176.300 -0.101 0.000 1.071 133 D CA -0.167 53.789 54.000 -0.072 0.000 0.832 133 D CB 2.561 43.385 40.800 0.040 0.000 1.086 133 D HN 0.248 nan 8.370 nan 0.000 0.504 134 V N 3.091 122.899 119.914 -0.176 0.000 2.318 134 V HA 0.178 4.298 4.120 -0.001 0.000 0.271 134 V C 0.314 176.330 176.094 -0.130 0.000 1.030 134 V CA -0.680 61.553 62.300 -0.111 0.000 0.844 134 V CB 1.320 33.095 31.823 -0.081 0.000 1.015 134 V HN 0.247 nan 8.190 nan 0.000 0.460 135 V N 3.795 123.670 119.914 -0.066 0.000 2.398 135 V HA 0.324 4.443 4.120 -0.001 0.000 0.286 135 V C 0.447 176.547 176.094 0.010 0.000 1.026 135 V CA -0.860 61.423 62.300 -0.028 0.000 0.868 135 V CB 1.574 33.394 31.823 -0.005 0.000 0.982 135 V HN 0.917 nan 8.190 nan 0.000 0.443 136 E N 2.984 123.207 120.200 0.039 0.000 2.652 136 E HA 0.163 4.512 4.350 -0.001 0.000 0.255 136 E C 1.406 178.028 176.600 0.036 0.000 0.952 136 E CA 1.205 57.640 56.400 0.057 0.000 0.947 136 E CB 0.211 29.985 29.700 0.125 0.000 0.912 136 E HN 1.109 nan 8.360 nan 0.000 0.489 137 G N 4.137 112.954 108.800 0.029 0.000 2.196 137 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.268 137 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.268 137 G C 0.934 175.846 174.900 0.021 0.000 0.975 137 G CA 0.967 46.080 45.100 0.021 0.000 0.648 137 G HN 0.581 nan 8.290 nan 0.000 0.538 138 K N -0.253 120.160 120.400 0.022 0.000 2.402 138 K HA 0.502 4.821 4.320 -0.001 0.000 0.204 138 K C 1.613 178.232 176.600 0.031 0.000 1.056 138 K CA 1.201 57.502 56.287 0.023 0.000 1.069 138 K CB 0.398 32.909 32.500 0.018 0.000 0.888 138 K HN 1.503 nan 8.250 nan 0.000 0.546 139 G N 0.911 109.733 108.800 0.037 0.000 2.525 139 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.248 139 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.248 139 G C -0.607 174.329 174.900 0.059 0.000 1.238 139 G CA -0.204 44.932 45.100 0.059 0.000 0.926 139 G HN 0.130 nan 8.290 nan 0.000 0.574 140 I N 1.538 122.169 120.570 0.103 0.000 2.497 140 I HA 0.300 4.469 4.170 -0.001 0.000 0.284 140 I C -1.240 174.951 176.117 0.124 0.000 1.060 140 I CA -0.656 60.710 61.300 0.110 0.000 1.071 140 I CB 1.918 40.011 38.000 0.155 0.000 1.216 140 I HN 0.356 nan 8.210 nan 0.000 0.442 141 D N 7.844 128.285 120.400 0.067 0.000 2.177 141 D HA 0.557 5.197 4.640 -0.001 0.000 0.247 141 D C -0.328 176.026 176.300 0.090 0.000 1.063 141 D CA -0.031 54.007 54.000 0.063 0.000 0.867 141 D CB 2.671 43.493 40.800 0.037 0.000 1.168 141 D HN 0.291 nan 8.370 nan 0.000 0.445 142 I N 1.794 122.454 120.570 0.151 0.000 2.447 142 I HA 0.222 4.391 4.170 -0.001 0.000 0.287 142 I C -0.031 176.234 176.117 0.247 0.000 1.023 142 I CA -0.654 60.754 61.300 0.181 0.000 1.083 142 I CB 1.792 39.927 38.000 0.225 0.000 1.245 142 I HN -0.088 nan 8.210 nan 0.000 0.434 143 K N 3.721 124.168 120.400 0.078 0.000 2.244 143 K HA 0.612 4.932 4.320 -0.001 0.000 0.260 143 K C -0.839 175.663 176.600 -0.165 0.000 0.951 143 K CA -0.349 55.910 56.287 -0.047 0.000 0.826 143 K CB 2.063 34.513 32.500 -0.083 0.000 1.108 143 K HN 0.447 nan 8.250 nan 0.000 0.433 144 S N 0.869 116.303 115.700 -0.445 0.000 2.536 144 S HA 0.671 5.140 4.470 -0.001 0.000 0.298 144 S C -1.464 172.398 174.600 -1.231 0.000 1.083 144 S CA -0.669 57.142 58.200 -0.648 0.000 0.995 144 S CB 1.417 64.248 63.200 -0.614 0.000 1.058 144 S HN 0.680 nan 8.310 nan 0.000 0.488 145 S N 1.528 116.714 115.700 -0.858 0.000 2.547 145 S HA 0.680 5.149 4.470 -0.001 0.000 0.270 145 S C -1.425 173.084 174.600 -0.151 0.000 1.150 145 S CA -1.051 56.729 58.200 -0.699 0.000 0.850 145 S CB 0.623 63.609 63.200 -0.357 0.000 1.118 145 S HN 0.661 nan 8.310 nan 0.000 0.461 146 L N -0.193 121.094 121.223 0.106 0.000 2.331 146 L HA 1.028 5.367 4.340 -0.001 0.000 0.275 146 L C -0.143 176.778 176.870 0.085 0.000 1.022 146 L CA -0.422 54.556 54.840 0.231 0.000 0.812 146 L CB 1.602 43.872 42.059 0.352 0.000 1.257 146 L HN 1.075 nan 8.230 nan 0.000 0.435 147 S N -0.375 115.368 115.700 0.072 0.000 2.625 147 S HA 0.794 5.263 4.470 -0.001 0.000 0.271 147 S C 0.328 174.946 174.600 0.030 0.000 1.161 147 S CA -0.242 57.975 58.200 0.027 0.000 0.820 147 S CB 1.041 64.237 63.200 -0.006 0.000 1.137 147 S HN 2.247 nan 8.310 nan 0.000 0.470 148 G N -0.215 108.590 108.800 0.009 0.000 2.160 148 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.244 148 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.244 148 G C -0.486 174.414 174.900 -0.000 0.000 1.022 148 G CA 0.332 45.434 45.100 0.003 0.000 0.741 148 G HN 1.464 nan 8.290 nan 0.000 0.508 149 L N 1.211 122.428 121.223 -0.009 0.000 2.287 149 L HA 0.846 5.186 4.340 -0.001 0.000 0.287 149 L C -0.032 176.798 176.870 -0.067 0.000 1.022 149 L CA -0.276 54.551 54.840 -0.022 0.000 0.814 149 L CB 1.856 43.907 42.059 -0.013 0.000 1.217 149 L HN 0.071 nan 8.230 nan 0.000 0.420 150 T N 5.368 119.875 114.554 -0.078 0.000 2.824 150 T HA 0.738 5.087 4.350 -0.001 0.000 0.282 150 T C -0.705 173.905 174.700 -0.149 0.000 0.993 150 T CA -0.373 61.664 62.100 -0.106 0.000 0.967 150 T CB 1.498 70.329 68.868 -0.062 0.000 0.960 150 T HN 0.618 nan 8.240 nan 0.000 0.441 151 V N 1.506 121.275 119.914 -0.243 0.000 3.130 151 V HA 0.932 5.052 4.120 -0.001 0.000 0.310 151 V C -1.372 174.578 176.094 -0.240 0.000 1.158 151 V CA -1.188 60.927 62.300 -0.309 0.000 1.029 151 V CB 2.124 33.543 31.823 -0.673 0.000 1.057 151 V HN 0.837 nan 8.190 nan 0.000 0.436 152 L N 1.882 123.054 121.223 -0.086 0.000 2.482 152 L HA 0.818 5.158 4.340 -0.001 0.000 0.263 152 L C -1.012 175.953 176.870 0.158 0.000 0.957 152 L CA -0.456 54.379 54.840 -0.007 0.000 0.836 152 L CB 2.135 44.119 42.059 -0.126 0.000 1.324 152 L HN 1.059 nan 8.230 nan 0.000 0.406 153 K N 0.866 121.363 120.400 0.162 0.000 2.427 153 K HA 0.527 4.846 4.320 -0.001 0.000 0.252 153 K C -0.176 176.381 176.600 -0.071 0.000 0.931 153 K CA -0.247 56.066 56.287 0.043 0.000 0.793 153 K CB 1.936 34.408 32.500 -0.047 0.000 1.211 153 K HN 0.425 nan 8.250 nan 0.000 0.426 154 S N 0.523 116.169 115.700 -0.089 0.000 2.575 154 S HA 0.048 4.517 4.470 -0.001 0.000 0.215 154 S C 0.559 175.110 174.600 -0.082 0.000 0.966 154 S CA 0.274 58.396 58.200 -0.130 0.000 0.911 154 S CB 0.012 63.150 63.200 -0.103 0.000 0.780 154 S HN 0.772 nan 8.310 nan 0.000 0.514 155 T N 0.604 115.125 114.554 -0.055 0.000 2.658 155 T HA 0.393 4.743 4.350 -0.001 0.000 0.306 155 T C -1.593 173.087 174.700 -0.033 0.000 1.544 155 T CA -0.451 61.639 62.100 -0.018 0.000 0.991 155 T CB 0.228 69.103 68.868 0.011 0.000 1.774 155 T HN 0.023 nan 8.240 nan 0.000 0.479 156 N N 0.458 119.158 118.700 0.000 0.000 2.738 156 N HA -0.113 4.626 4.740 -0.001 0.000 0.249 156 N C -0.967 174.519 175.510 -0.040 0.000 1.047 156 N CA 1.437 54.480 53.050 -0.012 0.000 0.707 156 N CB -1.355 37.104 38.487 -0.046 0.000 0.937 156 N HN 0.749 nan 8.380 nan 0.000 0.545 157 S N -0.833 114.866 115.700 -0.002 0.000 2.549 157 S HA 0.764 5.234 4.470 -0.001 0.000 0.280 157 S C -0.793 173.844 174.600 0.062 0.000 1.109 157 S CA -0.533 57.668 58.200 0.002 0.000 0.905 157 S CB 1.768 64.951 63.200 -0.027 0.000 1.081 157 S HN 0.201 nan 8.310 nan 0.000 0.477 158 Q N 1.355 121.195 119.800 0.065 0.000 2.587 158 Q HA 0.729 5.068 4.340 -0.001 0.000 0.293 158 Q C -1.868 174.203 176.000 0.118 0.000 1.083 158 Q CA -0.699 55.155 55.803 0.085 0.000 0.792 158 Q CB 1.732 30.538 28.738 0.114 0.000 1.484 158 Q HN 0.589 nan 8.270 nan 0.000 0.446 159 F N 2.451 122.313 119.950 -0.146 0.000 3.051 159 F HA 0.550 5.077 4.527 -0.001 0.000 0.363 159 F C -2.085 173.702 175.800 -0.022 0.000 1.257 159 F CA -0.567 57.354 58.000 -0.131 0.000 1.126 159 F CB 0.914 39.877 39.000 -0.062 0.000 1.476 159 F HN 0.607 nan 8.300 nan 0.000 0.576 160 W N 3.017 124.074 121.300 -0.406 0.000 3.137 160 W HA 0.588 5.247 4.660 -0.001 0.000 0.324 160 W C 0.288 176.515 176.519 -0.487 0.000 1.253 160 W CA -1.438 55.556 57.345 -0.586 0.000 1.183 160 W CB 1.231 30.174 29.460 -0.863 0.000 1.424 160 W HN 1.161 nan 8.180 nan 0.000 0.566 161 G N 1.379 110.007 108.800 -0.286 0.000 2.160 161 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 161 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 161 G C -0.584 174.109 174.900 -0.345 0.000 1.022 161 G CA 0.280 45.271 45.100 -0.181 0.000 0.741 161 G HN 0.835 nan 8.290 nan 0.000 0.508 162 F N -1.444 118.317 119.950 -0.316 0.000 2.380 162 F HA 0.773 5.299 4.527 -0.001 0.000 0.319 162 F C 0.883 176.619 175.800 -0.108 0.000 1.113 162 F CA -2.210 55.638 58.000 -0.254 0.000 1.056 162 F CB 0.614 39.391 39.000 -0.371 0.000 1.289 162 F HN 0.088 nan 8.300 nan 0.000 0.515 163 L N 2.253 123.576 121.223 0.167 0.000 2.578 163 L HA 0.156 4.495 4.340 -0.001 0.000 0.279 163 L C -0.299 176.657 176.870 0.143 0.000 1.227 163 L CA 0.372 55.279 54.840 0.111 0.000 0.900 163 L CB 0.143 42.272 42.059 0.118 0.000 1.144 163 L HN 0.670 nan 8.230 nan 0.000 0.496 164 R N 4.077 124.616 120.500 0.065 0.000 2.393 164 R HA 0.396 4.735 4.340 -0.001 0.000 0.315 164 R C -1.250 175.096 176.300 0.077 0.000 0.952 164 R CA -0.763 55.383 56.100 0.077 0.000 0.842 164 R CB 1.474 31.777 30.300 0.004 0.000 1.163 164 R HN 0.727 nan 8.270 nan 0.000 0.450 165 D N 0.376 120.840 120.400 0.107 0.000 2.904 165 D HA -0.017 4.622 4.640 -0.001 0.000 0.290 165 D C 0.579 176.905 176.300 0.043 0.000 1.180 165 D CA -0.698 53.355 54.000 0.088 0.000 1.065 165 D CB 0.147 41.035 40.800 0.148 0.000 1.386 165 D HN 0.354 nan 8.370 nan 0.000 0.599 166 E N -0.495 119.677 120.200 -0.047 0.000 2.516 166 E HA -0.128 4.221 4.350 -0.001 0.000 0.199 166 E C 0.357 176.752 176.600 -0.341 0.000 1.069 166 E CA 0.664 56.947 56.400 -0.195 0.000 0.876 166 E CB -0.553 28.975 29.700 -0.287 0.000 0.843 166 E HN 0.578 nan 8.360 nan 0.000 0.530 167 Y N 1.028 121.349 120.300 0.036 0.000 2.457 167 Y HA 0.188 4.737 4.550 -0.001 0.000 0.263 167 Y C 0.694 176.622 175.900 0.047 0.000 1.164 167 Y CA 0.151 58.272 58.100 0.036 0.000 1.274 167 Y CB 0.622 39.102 38.460 0.033 0.000 1.097 167 Y HN -0.153 nan 8.280 nan 0.000 0.523 168 T N 0.468 115.118 114.554 0.160 0.000 2.743 168 T HA 0.179 4.528 4.350 -0.001 0.000 0.293 168 T C 1.129 175.894 174.700 0.109 0.000 0.945 168 T CA 0.135 62.328 62.100 0.155 0.000 1.030 168 T CB 1.091 70.067 68.868 0.180 0.000 0.912 168 T HN 0.377 nan 8.240 nan 0.000 0.483 169 T N 0.587 115.200 114.554 0.099 0.000 2.959 169 T HA 0.209 4.558 4.350 -0.001 0.000 0.254 169 T C 0.614 175.367 174.700 0.087 0.000 1.003 169 T CA -0.484 61.658 62.100 0.070 0.000 0.950 169 T CB -0.080 68.809 68.868 0.034 0.000 1.090 169 T HN 0.322 nan 8.240 nan 0.000 0.503 170 L N 2.852 124.147 121.223 0.120 0.000 2.513 170 L HA 0.403 4.742 4.340 -0.001 0.000 0.272 170 L C -0.156 176.847 176.870 0.222 0.000 1.187 170 L CA -0.156 54.756 54.840 0.120 0.000 0.895 170 L CB 0.114 42.212 42.059 0.066 0.000 1.147 170 L HN -0.010 nan 8.230 nan 0.000 0.483 171 K N 3.892 124.389 120.400 0.161 0.000 2.237 171 K HA 0.234 4.553 4.320 -0.001 0.000 0.270 171 K C -0.166 176.584 176.600 0.250 0.000 1.015 171 K CA -0.152 56.243 56.287 0.180 0.000 0.949 171 K CB 0.460 33.039 32.500 0.133 0.000 0.976 171 K HN 0.629 nan 8.250 nan 0.000 0.472 172 E N 0.488 120.800 120.200 0.186 0.000 2.392 172 E HA 0.166 4.516 4.350 -0.001 0.000 0.259 172 E C -0.230 176.354 176.600 -0.026 0.000 1.108 172 E CA -0.175 56.261 56.400 0.061 0.000 0.916 172 E CB 1.178 30.771 29.700 -0.179 0.000 0.989 172 E HN 0.412 nan 8.360 nan 0.000 0.432 173 T N 0.244 114.662 114.554 -0.227 0.000 2.932 173 T HA 0.236 4.585 4.350 -0.001 0.000 0.318 173 T C -0.975 173.585 174.700 -0.234 0.000 1.265 173 T CA -0.639 61.432 62.100 -0.048 0.000 1.036 173 T CB 0.685 69.645 68.868 0.153 0.000 1.209 173 T HN 0.592 nan 8.240 nan 0.000 0.484 174 W N 1.449 122.885 121.300 0.226 0.000 2.975 174 W HA 0.307 4.967 4.660 -0.001 0.000 0.316 174 W C 0.007 176.629 176.519 0.172 0.000 1.131 174 W CA -0.124 57.347 57.345 0.210 0.000 1.624 174 W CB 0.683 30.197 29.460 0.089 0.000 1.038 174 W HN 0.600 nan 8.180 nan 0.000 0.571 175 D N 0.614 121.189 120.400 0.292 0.000 2.763 175 D HA 0.253 4.892 4.640 -0.001 0.000 0.235 175 D C -0.577 175.835 176.300 0.188 0.000 1.334 175 D CA -0.123 54.002 54.000 0.208 0.000 0.950 175 D CB 1.286 42.205 40.800 0.198 0.000 1.433 175 D HN -0.028 nan 8.370 nan 0.000 0.580 176 R N 2.575 123.157 120.500 0.138 0.000 2.781 176 R HA 0.634 4.974 4.340 -0.001 0.000 0.269 176 R C -0.994 175.328 176.300 0.036 0.000 1.025 176 R CA -0.889 55.290 56.100 0.130 0.000 0.914 176 R CB 0.764 31.153 30.300 0.148 0.000 1.236 176 R HN 0.250 nan 8.270 nan 0.000 0.465 177 I N 1.998 122.549 120.570 -0.032 0.000 2.428 177 I HA 0.228 4.397 4.170 -0.001 0.000 0.289 177 I C -0.613 175.465 176.117 -0.066 0.000 1.019 177 I CA -0.881 60.326 61.300 -0.155 0.000 1.351 177 I CB 1.429 39.201 38.000 -0.380 0.000 1.412 177 I HN 0.429 nan 8.210 nan 0.000 0.513 178 L N 6.694 127.889 121.223 -0.047 0.000 2.356 178 L HA 0.597 4.936 4.340 -0.001 0.000 0.277 178 L C -0.567 176.352 176.870 0.082 0.000 0.996 178 L CA 0.286 55.150 54.840 0.040 0.000 0.822 178 L CB 1.685 43.788 42.059 0.074 0.000 1.256 178 L HN 0.569 nan 8.230 nan 0.000 0.413 179 S N 3.145 118.865 115.700 0.033 0.000 2.540 179 S HA 0.883 5.353 4.470 -0.001 0.000 0.275 179 S C -1.016 173.557 174.600 -0.045 0.000 1.123 179 S CA -0.175 58.014 58.200 -0.019 0.000 0.907 179 S CB 1.537 64.706 63.200 -0.052 0.000 1.081 179 S HN 0.939 nan 8.310 nan 0.000 0.476 180 T N 2.337 116.820 114.554 -0.120 0.000 2.893 180 T HA 0.392 4.741 4.350 -0.001 0.000 0.337 180 T C -2.237 172.379 174.700 -0.140 0.000 1.587 180 T CA -0.608 61.421 62.100 -0.119 0.000 1.066 180 T CB 1.229 70.037 68.868 -0.101 0.000 1.414 180 T HN 0.607 nan 8.240 nan 0.000 0.488 181 D N 1.338 121.681 120.400 -0.095 0.000 2.283 181 D HA 0.588 5.228 4.640 -0.001 0.000 0.248 181 D C -0.428 175.838 176.300 -0.058 0.000 1.072 181 D CA -0.079 53.874 54.000 -0.077 0.000 0.929 181 D CB 1.702 42.472 40.800 -0.051 0.000 1.182 181 D HN 0.297 nan 8.370 nan 0.000 0.433 182 V N 1.639 121.530 119.914 -0.038 0.000 2.577 182 V HA 0.245 4.364 4.120 -0.001 0.000 0.303 182 V C -0.623 175.486 176.094 0.025 0.000 1.042 182 V CA -0.748 61.563 62.300 0.020 0.000 0.872 182 V CB 2.159 34.007 31.823 0.041 0.000 0.998 182 V HN 0.433 nan 8.190 nan 0.000 0.423 183 D N 3.618 124.037 120.400 0.032 0.000 2.481 183 D HA 0.714 5.353 4.640 -0.001 0.000 0.246 183 D C -0.698 175.547 176.300 -0.092 0.000 1.109 183 D CA -0.123 53.870 54.000 -0.012 0.000 0.845 183 D CB 2.154 42.947 40.800 -0.013 0.000 1.160 183 D HN 0.735 nan 8.370 nan 0.000 0.534 184 A N 2.911 125.641 122.820 -0.149 0.000 2.353 184 A HA 0.606 4.925 4.320 -0.001 0.000 0.299 184 A C -0.479 177.018 177.584 -0.145 0.000 1.089 184 A CA -0.589 51.242 52.037 -0.343 0.000 0.736 184 A CB 1.401 20.077 19.000 -0.539 0.000 1.195 184 A HN 0.359 nan 8.150 nan 0.000 0.447 185 T N 3.010 117.455 114.554 -0.181 0.000 2.770 185 T HA 0.545 4.895 4.350 -0.001 0.000 0.283 185 T C -0.741 173.917 174.700 -0.069 0.000 0.988 185 T CA 0.010 61.968 62.100 -0.237 0.000 0.957 185 T CB 0.228 68.975 68.868 -0.201 0.000 0.930 185 T HN 0.679 nan 8.240 nan 0.000 0.443 186 W N 2.475 123.676 121.300 -0.165 0.000 2.478 186 W HA 0.687 5.346 4.660 -0.001 0.000 0.318 186 W C -0.281 176.084 176.519 -0.257 0.000 1.062 186 W CA -1.105 56.096 57.345 -0.241 0.000 1.210 186 W CB 0.777 30.044 29.460 -0.321 0.000 1.325 186 W HN 0.412 nan 8.180 nan 0.000 0.496 187 Q N 2.960 122.697 119.800 -0.106 0.000 2.314 187 Q HA 0.244 4.583 4.340 -0.001 0.000 0.259 187 Q C -1.042 174.869 176.000 -0.148 0.000 0.951 187 Q CA -0.770 54.963 55.803 -0.116 0.000 0.909 187 Q CB 0.997 29.704 28.738 -0.051 0.000 1.236 187 Q HN 0.699 nan 8.270 nan 0.000 0.444 188 W N 3.184 124.511 121.300 0.046 0.000 2.170 188 W HA 0.184 4.844 4.660 -0.001 0.000 0.336 188 W C 0.636 177.029 176.519 -0.210 0.000 1.283 188 W CA -0.194 57.133 57.345 -0.029 0.000 1.224 188 W CB 0.376 29.860 29.460 0.040 0.000 1.132 188 W HN 0.444 nan 8.180 nan 0.000 0.571 189 K N 3.071 123.441 120.400 -0.051 0.000 2.527 189 K HA -0.155 4.165 4.320 -0.001 0.000 0.278 189 K C 0.624 176.973 176.600 -0.418 0.000 0.981 189 K CA -0.240 55.931 56.287 -0.195 0.000 1.009 189 K CB 0.251 32.653 32.500 -0.165 0.000 0.895 189 K HN 0.612 nan 8.250 nan 0.000 0.493 190 N N 2.899 121.452 118.700 -0.246 0.000 2.293 190 N HA -0.088 4.652 4.740 -0.001 0.000 0.253 190 N C -1.083 174.242 175.510 -0.309 0.000 1.248 190 N CA 0.276 53.196 53.050 -0.217 0.000 0.845 190 N CB 0.247 38.693 38.487 -0.069 0.000 1.073 190 N HN 0.212 nan 8.380 nan 0.000 0.464 191 F N 0.397 120.392 119.950 0.075 0.000 2.470 191 F HA 0.201 4.728 4.527 -0.001 0.000 0.329 191 F C 1.687 177.518 175.800 0.052 0.000 1.072 191 F CA -0.801 57.242 58.000 0.072 0.000 0.989 191 F CB 1.715 40.760 39.000 0.074 0.000 1.193 191 F HN 0.536 nan 8.300 nan 0.000 0.481 192 S N -0.481 115.380 115.700 0.268 0.000 2.501 192 S HA 0.528 4.997 4.470 -0.001 0.000 0.220 192 S C 0.667 175.335 174.600 0.113 0.000 0.997 192 S CA 0.442 58.729 58.200 0.144 0.000 0.919 192 S CB -0.184 63.082 63.200 0.109 0.000 0.778 192 S HN 1.014 nan 8.310 nan 0.000 0.523 193 G N -0.167 108.707 108.800 0.123 0.000 2.340 193 G HA2 0.411 4.370 3.960 -0.001 0.000 0.299 193 G HA3 0.411 4.370 3.960 -0.001 0.000 0.299 193 G C -0.040 174.873 174.900 0.023 0.000 1.291 193 G CA -0.357 44.779 45.100 0.059 0.000 0.841 193 G HN 0.121 nan 8.290 nan 0.000 0.500 194 L N -0.574 120.640 121.223 -0.015 0.000 1.971 194 L HA -0.194 4.145 4.340 -0.001 0.000 0.215 194 L C 3.039 179.867 176.870 -0.070 0.000 1.072 194 L CA 2.632 57.441 54.840 -0.051 0.000 0.758 194 L CB -0.360 41.668 42.059 -0.051 0.000 0.889 194 L HN 0.767 nan 8.230 nan 0.000 0.433 195 Q N 0.265 120.034 119.800 -0.052 0.000 2.187 195 Q HA -0.393 3.947 4.340 -0.001 0.000 0.224 195 Q C 1.902 177.854 176.000 -0.080 0.000 1.082 195 Q CA 2.852 58.622 55.803 -0.054 0.000 0.945 195 Q CB -0.653 28.070 28.738 -0.024 0.000 1.054 195 Q HN 0.479 nan 8.270 nan 0.000 0.475 196 E N -1.338 118.836 120.200 -0.042 0.000 2.153 196 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 196 E C 1.849 178.347 176.600 -0.171 0.000 0.988 196 E CA 1.123 57.510 56.400 -0.021 0.000 0.811 196 E CB 0.056 29.859 29.700 0.172 0.000 0.746 196 E HN 0.279 nan 8.360 nan 0.000 0.466 197 V N 1.498 121.226 119.914 -0.309 0.000 2.237 197 V HA -0.298 3.821 4.120 -0.001 0.000 0.245 197 V C 2.385 178.344 176.094 -0.224 0.000 1.046 197 V CA 2.217 64.226 62.300 -0.484 0.000 1.007 197 V CB -0.595 31.019 31.823 -0.349 0.000 0.638 197 V HN 0.315 nan 8.190 nan 0.000 0.445 198 R N 1.332 121.743 120.500 -0.148 0.000 2.119 198 R HA -0.197 4.142 4.340 -0.001 0.000 0.246 198 R C 2.385 178.590 176.300 -0.157 0.000 1.146 198 R CA 1.944 57.978 56.100 -0.111 0.000 0.962 198 R CB -1.087 29.157 30.300 -0.093 0.000 0.863 198 R HN 0.700 nan 8.270 nan 0.000 0.442 199 S N 0.221 115.782 115.700 -0.231 0.000 2.442 199 S HA -0.130 4.340 4.470 -0.001 0.000 0.236 199 S C 1.275 175.611 174.600 -0.439 0.000 1.007 199 S CA 1.143 59.147 58.200 -0.327 0.000 0.965 199 S CB -0.338 62.625 63.200 -0.395 0.000 0.773 199 S HN 0.522 nan 8.310 nan 0.000 0.504 200 H N -0.063 118.845 119.070 -0.270 0.000 2.551 200 H HA 0.375 4.931 4.556 -0.001 0.000 0.271 200 H C 1.734 176.739 175.328 -0.540 0.000 0.984 200 H CA 0.194 55.997 56.048 -0.407 0.000 1.164 200 H CB 0.111 29.543 29.762 -0.550 0.000 1.437 200 H HN 0.142 nan 8.280 nan 0.000 0.550 201 V N 1.838 121.639 119.914 -0.187 0.000 2.252 201 V HA -0.274 3.845 4.120 -0.001 0.000 0.255 201 V C -0.513 175.523 176.094 -0.097 0.000 1.071 201 V CA 2.274 64.552 62.300 -0.037 0.000 1.050 201 V CB -1.065 30.783 31.823 0.041 0.000 0.654 201 V HN 0.436 nan 8.190 nan 0.000 0.448 202 P HA -0.125 nan 4.420 nan 0.000 0.223 202 P C 1.306 178.586 177.300 -0.032 0.000 1.144 202 P CA 1.098 64.185 63.100 -0.022 0.000 0.783 202 P CB -0.136 31.559 31.700 -0.010 0.000 0.771 203 K N -1.660 118.631 120.400 -0.181 0.000 2.288 203 K HA -0.020 4.300 4.320 -0.001 0.000 0.201 203 K C 1.692 178.338 176.600 0.076 0.000 1.048 203 K CA 1.011 57.245 56.287 -0.089 0.000 0.956 203 K CB -0.610 31.829 32.500 -0.101 0.000 0.746 203 K HN 0.230 nan 8.250 nan 0.000 0.461 204 F N 2.323 122.391 119.950 0.197 0.000 2.074 204 F HA -0.103 4.424 4.527 -0.001 0.000 0.293 204 F C 2.102 178.134 175.800 0.387 0.000 1.116 204 F CA 1.093 59.274 58.000 0.302 0.000 1.212 204 F CB -0.772 38.284 39.000 0.094 0.000 0.998 204 F HN -0.028 nan 8.300 nan 0.000 0.471 205 D N 0.241 120.909 120.400 0.448 0.000 2.104 205 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 205 D C 2.322 178.861 176.300 0.398 0.000 0.994 205 D CA 1.607 55.833 54.000 0.376 0.000 0.830 205 D CB -0.756 40.186 40.800 0.236 0.000 0.959 205 D HN 0.210 nan 8.370 nan 0.000 0.452 206 A N 0.151 123.138 122.820 0.278 0.000 1.933 206 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 206 A C 2.353 180.049 177.584 0.186 0.000 1.175 206 A CA 2.124 54.282 52.037 0.201 0.000 0.628 206 A CB -0.818 18.258 19.000 0.127 0.000 0.814 206 A HN 0.244 nan 8.150 nan 0.000 0.444 207 T N -1.804 112.905 114.554 0.258 0.000 2.812 207 T HA -0.163 4.186 4.350 -0.001 0.000 0.264 207 T C 1.447 176.094 174.700 -0.088 0.000 1.042 207 T CA 1.264 63.414 62.100 0.084 0.000 1.140 207 T CB -0.364 68.605 68.868 0.169 0.000 0.870 207 T HN 0.733 nan 8.240 nan 0.000 0.445 208 W N 2.438 123.801 121.300 0.104 0.000 2.302 208 W HA -0.259 4.401 4.660 -0.001 0.000 0.320 208 W C 2.570 179.079 176.519 -0.017 0.000 1.241 208 W CA 1.782 59.209 57.345 0.138 0.000 1.264 208 W CB -0.698 28.988 29.460 0.377 0.000 1.154 208 W HN 0.237 nan 8.180 nan 0.000 0.483 209 A N -0.668 122.205 122.820 0.088 0.000 1.972 209 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 209 A C 1.911 179.312 177.584 -0.306 0.000 1.169 209 A CA 2.372 54.272 52.037 -0.228 0.000 0.635 209 A CB -1.302 17.762 19.000 0.107 0.000 0.810 209 A HN 0.377 nan 8.150 nan 0.000 0.446 210 T N -0.137 114.279 114.554 -0.231 0.000 2.732 210 T HA 0.073 4.423 4.350 -0.001 0.000 0.261 210 T C 2.316 176.820 174.700 -0.327 0.000 1.040 210 T CA 1.477 63.438 62.100 -0.232 0.000 1.145 210 T CB -0.493 68.260 68.868 -0.193 0.000 0.866 210 T HN 0.594 nan 8.240 nan 0.000 0.427 211 A N 1.731 124.249 122.820 -0.504 0.000 1.927 211 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 211 A C 2.253 179.605 177.584 -0.386 0.000 1.185 211 A CA 2.307 54.003 52.037 -0.569 0.000 0.639 211 A CB -0.636 17.667 19.000 -1.163 0.000 0.820 211 A HN 0.464 nan 8.150 nan 0.000 0.451 212 R N -0.463 119.729 120.500 -0.513 0.000 2.062 212 R HA -0.136 4.203 4.340 -0.001 0.000 0.229 212 R C 2.295 178.442 176.300 -0.255 0.000 1.128 212 R CA 1.622 57.465 56.100 -0.430 0.000 0.960 212 R CB -0.319 29.539 30.300 -0.737 0.000 0.855 212 R HN 0.729 nan 8.270 nan 0.000 0.432 213 E N 0.027 120.076 120.200 -0.252 0.000 2.047 213 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 213 E C 1.855 178.396 176.600 -0.099 0.000 0.987 213 E CA 1.494 57.805 56.400 -0.148 0.000 0.799 213 E CB 0.089 29.709 29.700 -0.133 0.000 0.752 213 E HN 0.232 nan 8.360 nan 0.000 0.449 214 V N 1.161 121.008 119.914 -0.111 0.000 2.324 214 V HA -0.284 3.835 4.120 -0.001 0.000 0.250 214 V C 2.430 178.511 176.094 -0.022 0.000 1.060 214 V CA 2.238 64.497 62.300 -0.068 0.000 1.042 214 V CB -0.859 30.914 31.823 -0.084 0.000 0.650 214 V HN 0.386 nan 8.190 nan 0.000 0.450 215 T N 0.059 114.610 114.554 -0.004 0.000 2.737 215 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 215 T C 1.873 176.619 174.700 0.076 0.000 1.038 215 T CA 1.275 63.414 62.100 0.065 0.000 1.144 215 T CB -0.283 68.650 68.868 0.108 0.000 0.866 215 T HN 0.147 nan 8.240 nan 0.000 0.434 216 L N 1.398 122.640 121.223 0.032 0.000 2.017 216 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 216 L C 2.372 179.301 176.870 0.098 0.000 1.073 216 L CA 1.770 56.647 54.840 0.063 0.000 0.745 216 L CB -0.777 41.284 42.059 0.004 0.000 0.894 216 L HN 0.251 nan 8.230 nan 0.000 0.432 217 K N -1.705 118.718 120.400 0.039 0.000 2.116 217 K HA -0.093 4.226 4.320 -0.001 0.000 0.203 217 K C 1.831 178.435 176.600 0.007 0.000 1.052 217 K CA 1.440 57.737 56.287 0.018 0.000 0.952 217 K CB 0.005 32.500 32.500 -0.009 0.000 0.729 217 K HN 0.206 nan 8.250 nan 0.000 0.446 218 T N 1.002 115.562 114.554 0.010 0.000 2.708 218 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 218 T C 1.358 176.040 174.700 -0.029 0.000 1.037 218 T CA 1.408 63.499 62.100 -0.015 0.000 1.146 218 T CB -0.386 68.467 68.868 -0.024 0.000 0.865 218 T HN 0.334 nan 8.240 nan 0.000 0.435 219 F N 2.338 122.254 119.950 -0.057 0.000 2.134 219 F HA 0.030 4.556 4.527 -0.001 0.000 0.299 219 F C 2.395 178.170 175.800 -0.042 0.000 1.097 219 F CA 0.971 58.938 58.000 -0.055 0.000 1.264 219 F CB -0.627 38.344 39.000 -0.048 0.000 1.001 219 F HN 0.134 nan 8.300 nan 0.000 0.479 220 A N -0.329 122.410 122.820 -0.135 0.000 1.930 220 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 220 A C 2.129 179.604 177.584 -0.182 0.000 1.175 220 A CA 1.829 53.771 52.037 -0.158 0.000 0.627 220 A CB -0.630 18.378 19.000 0.013 0.000 0.815 220 A HN 0.565 nan 8.150 nan 0.000 0.443 221 E N -0.780 119.342 120.200 -0.130 0.000 2.340 221 E HA 0.007 4.357 4.350 -0.001 0.000 0.198 221 E C -0.349 176.188 176.600 -0.104 0.000 0.961 221 E CA -0.225 56.119 56.400 -0.093 0.000 0.905 221 E CB 0.179 29.847 29.700 -0.054 0.000 0.884 221 E HN 0.452 nan 8.360 nan 0.000 0.491 222 D N 1.230 121.551 120.400 -0.132 0.000 2.417 222 D HA -0.028 4.611 4.640 -0.001 0.000 0.250 222 D C -0.514 175.708 176.300 -0.129 0.000 1.166 222 D CA 0.311 54.242 54.000 -0.113 0.000 0.881 222 D CB 0.422 41.155 40.800 -0.112 0.000 1.164 222 D HN -0.097 nan 8.370 nan 0.000 0.467 223 N N 2.302 120.960 118.700 -0.070 0.000 2.800 223 N HA 0.151 4.891 4.740 -0.001 0.000 0.240 223 N C -1.509 173.994 175.510 -0.011 0.000 1.096 223 N CA -0.420 52.604 53.050 -0.044 0.000 0.877 223 N CB 0.298 38.779 38.487 -0.009 0.000 1.138 223 N HN 0.298 nan 8.380 nan 0.000 0.509 224 S N 1.031 116.712 115.700 -0.032 0.000 2.638 224 S HA 0.759 5.228 4.470 -0.001 0.000 0.302 224 S C 0.481 175.068 174.600 -0.023 0.000 1.096 224 S CA -0.603 57.586 58.200 -0.020 0.000 0.953 224 S CB 1.717 64.894 63.200 -0.038 0.000 1.107 224 S HN 0.297 nan 8.310 nan 0.000 0.503 225 A N 0.892 123.674 122.820 -0.063 0.000 2.379 225 A HA 0.563 4.882 4.320 -0.001 0.000 0.236 225 A C 0.687 178.228 177.584 -0.070 0.000 1.272 225 A CA 0.176 52.132 52.037 -0.135 0.000 0.886 225 A CB -0.761 17.933 19.000 -0.510 0.000 0.962 225 A HN 1.345 nan 8.150 nan 0.000 0.504 226 S N -0.758 114.911 115.700 -0.051 0.000 2.720 226 S HA 0.345 4.814 4.470 -0.001 0.000 0.278 226 S C 0.713 175.291 174.600 -0.037 0.000 1.172 226 S CA -0.226 57.960 58.200 -0.023 0.000 1.019 226 S CB 1.051 64.228 63.200 -0.039 0.000 1.049 226 S HN 0.186 nan 8.310 nan 0.000 0.483 227 V N 4.844 124.728 119.914 -0.049 0.000 2.324 227 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 227 V C 2.624 178.699 176.094 -0.031 0.000 1.060 227 V CA 2.469 64.744 62.300 -0.041 0.000 1.042 227 V CB -1.053 30.734 31.823 -0.060 0.000 0.650 227 V HN 0.875 nan 8.190 nan 0.000 0.450 228 Q N 0.349 120.134 119.800 -0.025 0.000 2.082 228 Q HA -0.272 4.067 4.340 -0.001 0.000 0.211 228 Q C 2.338 178.340 176.000 0.005 0.000 1.002 228 Q CA 2.598 58.397 55.803 -0.008 0.000 0.868 228 Q CB -0.859 27.873 28.738 -0.010 0.000 0.931 228 Q HN 0.683 nan 8.270 nan 0.000 0.414 229 A N -0.386 122.426 122.820 -0.014 0.000 1.898 229 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 229 A C 2.276 179.870 177.584 0.017 0.000 1.181 229 A CA 1.869 53.905 52.037 -0.001 0.000 0.620 229 A CB -0.953 18.028 19.000 -0.032 0.000 0.819 229 A HN 0.431 nan 8.150 nan 0.000 0.442 230 T N 0.367 114.909 114.554 -0.021 0.000 2.684 230 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 230 T C 1.944 176.592 174.700 -0.087 0.000 1.036 230 T CA 1.960 64.034 62.100 -0.043 0.000 1.148 230 T CB -0.360 68.480 68.868 -0.048 0.000 0.863 230 T HN 0.474 nan 8.240 nan 0.000 0.436 231 M N -0.392 119.141 119.600 -0.112 0.000 2.117 231 M HA -0.062 4.418 4.480 -0.001 0.000 0.262 231 M C 2.188 178.373 176.300 -0.191 0.000 1.065 231 M CA 1.681 56.815 55.300 -0.276 0.000 1.114 231 M CB -0.528 31.967 32.600 -0.175 0.000 1.361 231 M HN 0.240 nan 8.290 nan 0.000 0.408 232 Y N 1.552 121.770 120.300 -0.137 0.000 2.097 232 Y HA -0.268 4.281 4.550 -0.001 0.000 0.282 232 Y C 2.246 178.099 175.900 -0.079 0.000 1.152 232 Y CA 1.808 59.860 58.100 -0.079 0.000 1.136 232 Y CB -0.113 38.319 38.460 -0.046 0.000 0.975 232 Y HN 0.057 nan 8.280 nan 0.000 0.498 233 K N -0.350 120.101 120.400 0.085 0.000 2.113 233 K HA -0.261 4.058 4.320 -0.001 0.000 0.208 233 K C 2.047 178.578 176.600 -0.114 0.000 1.047 233 K CA 2.134 58.412 56.287 -0.014 0.000 0.928 233 K CB -0.352 32.153 32.500 0.007 0.000 0.716 233 K HN 0.451 nan 8.250 nan 0.000 0.446 234 M N 0.237 119.736 119.600 -0.168 0.000 2.117 234 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 234 M C 2.416 178.667 176.300 -0.082 0.000 1.065 234 M CA 1.672 56.873 55.300 -0.165 0.000 1.114 234 M CB -0.309 32.075 32.600 -0.362 0.000 1.361 234 M HN 0.228 nan 8.290 nan 0.000 0.408 235 A N 0.014 122.763 122.820 -0.118 0.000 1.855 235 A HA -0.165 4.154 4.320 -0.001 0.000 0.215 235 A C 1.955 179.437 177.584 -0.170 0.000 1.191 235 A CA 1.558 53.567 52.037 -0.047 0.000 0.613 235 A CB -0.768 18.190 19.000 -0.070 0.000 0.829 235 A HN 0.465 nan 8.150 nan 0.000 0.442 236 E N -0.318 119.691 120.200 -0.319 0.000 2.095 236 E HA -0.347 4.002 4.350 -0.001 0.000 0.212 236 E C 2.250 178.761 176.600 -0.149 0.000 1.044 236 E CA 2.234 58.476 56.400 -0.263 0.000 0.857 236 E CB -0.320 29.227 29.700 -0.255 0.000 0.764 236 E HN 0.786 nan 8.360 nan 0.000 0.462 237 Q N -0.046 119.681 119.800 -0.121 0.000 2.119 237 Q HA -0.105 4.234 4.340 -0.001 0.000 0.201 237 Q C 2.321 178.254 176.000 -0.110 0.000 0.972 237 Q CA 1.028 56.774 55.803 -0.095 0.000 0.847 237 Q CB -0.070 28.621 28.738 -0.079 0.000 0.903 237 Q HN 0.388 nan 8.270 nan 0.000 0.433 238 I N 0.382 120.880 120.570 -0.121 0.000 2.252 238 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 238 I C 2.112 178.133 176.117 -0.160 0.000 1.102 238 I CA 1.019 62.219 61.300 -0.167 0.000 1.385 238 I CB -0.326 37.559 38.000 -0.191 0.000 1.064 238 I HN 0.219 nan 8.210 nan 0.000 0.414 239 L N 0.962 122.105 121.223 -0.134 0.000 1.989 239 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 239 L C 2.940 179.752 176.870 -0.096 0.000 1.071 239 L CA 1.636 56.406 54.840 -0.117 0.000 0.749 239 L CB -0.833 41.160 42.059 -0.109 0.000 0.890 239 L HN 0.231 nan 8.230 nan 0.000 0.431 240 A N -0.506 122.261 122.820 -0.087 0.000 1.971 240 A HA -0.260 4.060 4.320 -0.001 0.000 0.222 240 A C 2.376 179.923 177.584 -0.063 0.000 1.182 240 A CA 1.890 53.888 52.037 -0.065 0.000 0.649 240 A CB -0.522 18.443 19.000 -0.058 0.000 0.818 240 A HN 0.351 nan 8.150 nan 0.000 0.458 241 R N -1.771 118.680 120.500 -0.083 0.000 2.334 241 R HA 0.096 4.435 4.340 -0.001 0.000 0.216 241 R C -0.040 176.218 176.300 -0.071 0.000 0.905 241 R CA 0.469 56.524 56.100 -0.075 0.000 1.064 241 R CB 0.312 30.558 30.300 -0.091 0.000 1.046 241 R HN 0.603 nan 8.270 nan 0.000 0.508 242 Q N 0.035 119.784 119.800 -0.084 0.000 2.309 242 Q HA 0.109 4.448 4.340 -0.001 0.000 0.254 242 Q C 0.119 176.086 176.000 -0.055 0.000 0.938 242 Q CA -0.295 55.469 55.803 -0.065 0.000 0.789 242 Q CB 1.398 30.071 28.738 -0.108 0.000 1.313 242 Q HN -0.183 nan 8.270 nan 0.000 0.438 243 Q N 3.192 122.986 119.800 -0.010 0.000 2.096 243 Q HA -0.097 4.242 4.340 -0.001 0.000 0.204 243 Q C 0.804 176.807 176.000 0.005 0.000 0.982 243 Q CA 1.137 56.941 55.803 0.000 0.000 0.850 243 Q CB 0.133 28.886 28.738 0.026 0.000 0.901 243 Q HN 0.648 nan 8.270 nan 0.000 0.422 244 L N 0.560 121.810 121.223 0.046 0.000 2.622 244 L HA 0.029 4.368 4.340 -0.001 0.000 0.233 244 L C 0.652 177.533 176.870 0.020 0.000 1.156 244 L CA 0.337 55.230 54.840 0.089 0.000 0.866 244 L CB -0.502 41.709 42.059 0.252 0.000 0.980 244 L HN 0.099 nan 8.230 nan 0.000 0.448 245 I N 0.003 120.497 120.570 -0.126 0.000 2.371 245 I HA 0.059 4.228 4.170 -0.001 0.000 0.290 245 I C 1.589 177.634 176.117 -0.120 0.000 1.028 245 I CA 0.109 61.269 61.300 -0.233 0.000 1.345 245 I CB 1.162 38.971 38.000 -0.318 0.000 1.407 245 I HN 0.196 nan 8.210 nan 0.000 0.501 246 E N 3.377 123.521 120.200 -0.094 0.000 2.030 246 E HA -0.038 4.312 4.350 -0.001 0.000 0.189 246 E C 0.226 176.795 176.600 -0.052 0.000 0.974 246 E CA 1.057 57.422 56.400 -0.059 0.000 0.807 246 E CB 0.304 29.979 29.700 -0.043 0.000 0.771 246 E HN 0.743 nan 8.360 nan 0.000 0.451 247 T N -1.022 113.501 114.554 -0.050 0.000 2.863 247 T HA 0.576 4.925 4.350 -0.001 0.000 0.285 247 T C -0.371 174.316 174.700 -0.022 0.000 1.009 247 T CA -0.897 61.184 62.100 -0.030 0.000 0.989 247 T CB 2.204 71.061 68.868 -0.018 0.000 1.004 247 T HN -0.184 nan 8.240 nan 0.000 0.455 248 V N 1.928 121.839 119.914 -0.005 0.000 2.581 248 V HA 0.663 4.783 4.120 -0.001 0.000 0.303 248 V C -0.200 175.924 176.094 0.049 0.000 1.041 248 V CA -0.704 61.614 62.300 0.029 0.000 0.907 248 V CB 1.648 33.496 31.823 0.042 0.000 0.994 248 V HN 1.057 nan 8.190 nan 0.000 0.442 249 E N 2.262 122.473 120.200 0.017 0.000 2.278 249 E HA 0.525 4.874 4.350 -0.001 0.000 0.272 249 E C -2.175 174.409 176.600 -0.027 0.000 0.890 249 E CA -0.520 55.898 56.400 0.030 0.000 0.770 249 E CB 2.036 31.727 29.700 -0.015 0.000 1.212 249 E HN 0.639 nan 8.360 nan 0.000 0.415 250 Y N 1.068 121.383 120.300 0.026 0.000 2.462 250 Y HA 0.427 4.977 4.550 -0.001 0.000 0.346 250 Y C -0.286 175.623 175.900 0.014 0.000 0.976 250 Y CA -0.527 57.589 58.100 0.026 0.000 1.044 250 Y CB 2.546 41.021 38.460 0.026 0.000 1.230 250 Y HN 0.331 nan 8.280 nan 0.000 0.455 251 S N 4.484 120.282 115.700 0.163 0.000 2.756 251 S HA 0.604 5.073 4.470 -0.001 0.000 0.303 251 S C -1.639 173.012 174.600 0.086 0.000 1.135 251 S CA -0.624 57.630 58.200 0.091 0.000 1.066 251 S CB 0.089 63.309 63.200 0.034 0.000 1.008 251 S HN 0.562 nan 8.310 nan 0.000 0.482 252 L N 5.948 127.211 121.223 0.066 0.000 2.295 252 L HA 0.466 4.806 4.340 -0.001 0.000 0.281 252 L C -2.616 174.247 176.870 -0.011 0.000 1.018 252 L CA -2.175 52.682 54.840 0.029 0.000 0.841 252 L CB 1.493 43.568 42.059 0.026 0.000 1.218 252 L HN 0.389 nan 8.230 nan 0.000 0.424 253 P HA 0.151 nan 4.420 nan 0.000 0.286 253 P C -0.391 176.854 177.300 -0.092 0.000 1.321 253 P CA -0.327 62.740 63.100 -0.055 0.000 0.790 253 P CB 0.461 32.130 31.700 -0.052 0.000 0.897 254 N N 3.406 122.032 118.700 -0.123 0.000 2.395 254 N HA 0.012 4.752 4.740 -0.001 0.000 0.246 254 N C -0.090 175.211 175.510 -0.349 0.000 1.246 254 N CA 0.538 53.462 53.050 -0.210 0.000 0.879 254 N CB 0.614 38.957 38.487 -0.241 0.000 1.098 254 N HN 0.286 nan 8.380 nan 0.000 0.444 255 K N 2.375 122.600 120.400 -0.292 0.000 2.483 255 K HA 0.258 4.578 4.320 -0.001 0.000 0.256 255 K C -0.917 175.537 176.600 -0.243 0.000 0.961 255 K CA -0.695 55.427 56.287 -0.274 0.000 0.873 255 K CB 1.241 33.721 32.500 -0.034 0.000 1.107 255 K HN 0.469 nan 8.250 nan 0.000 0.432 256 H N 1.938 120.977 119.070 -0.053 0.000 2.582 256 H HA 0.130 4.686 4.556 -0.001 0.000 0.345 256 H C -0.651 174.587 175.328 -0.149 0.000 1.104 256 H CA 0.142 56.183 56.048 -0.011 0.000 1.390 256 H CB 0.484 30.226 29.762 -0.033 0.000 1.461 256 H HN 0.413 nan 8.280 nan 0.000 0.551 257 Y N 2.092 122.454 120.300 0.102 0.000 2.328 257 Y HA 0.189 4.739 4.550 -0.001 0.000 0.333 257 Y C -0.371 175.791 175.900 0.436 0.000 0.958 257 Y CA -0.648 57.515 58.100 0.105 0.000 1.167 257 Y CB 0.625 39.065 38.460 -0.034 0.000 1.151 257 Y HN 0.375 nan 8.280 nan 0.000 0.470 258 F N 1.672 121.827 119.950 0.342 0.000 2.397 258 F HA 0.363 4.889 4.527 -0.001 0.000 0.331 258 F C 0.716 176.721 175.800 0.342 0.000 1.090 258 F CA -1.891 56.294 58.000 0.308 0.000 1.065 258 F CB 0.896 39.990 39.000 0.156 0.000 1.184 258 F HN 0.428 nan 8.300 nan 0.000 0.499 259 E N 2.300 122.736 120.200 0.394 0.000 2.390 259 E HA 0.311 4.660 4.350 -0.001 0.000 0.261 259 E C -0.763 175.854 176.600 0.029 0.000 1.076 259 E CA -0.082 56.306 56.400 -0.020 0.000 0.905 259 E CB 1.175 30.850 29.700 -0.043 0.000 0.984 259 E HN 0.366 nan 8.360 nan 0.000 0.427 260 I N 1.908 122.431 120.570 -0.078 0.000 2.382 260 I HA 0.095 4.265 4.170 -0.001 0.000 0.286 260 I C -0.209 175.915 176.117 0.013 0.000 1.002 260 I CA -0.783 60.532 61.300 0.024 0.000 1.135 260 I CB 1.366 39.392 38.000 0.044 0.000 1.288 260 I HN 0.317 nan 8.210 nan 0.000 0.448 261 D N 7.228 127.677 120.400 0.081 0.000 2.338 261 D HA 0.173 4.812 4.640 -0.001 0.000 0.255 261 D C 0.394 176.793 176.300 0.165 0.000 1.237 261 D CA 0.164 54.223 54.000 0.098 0.000 0.883 261 D CB 1.151 42.031 40.800 0.134 0.000 1.087 261 D HN 0.491 nan 8.370 nan 0.000 0.485 262 L N 3.026 124.239 121.223 -0.016 0.000 2.653 262 L HA 0.012 4.351 4.340 -0.001 0.000 0.231 262 L C 2.167 178.771 176.870 -0.443 0.000 1.153 262 L CA -0.101 54.563 54.840 -0.292 0.000 0.933 262 L CB -0.026 41.858 42.059 -0.292 0.000 1.175 262 L HN 0.330 nan 8.230 nan 0.000 0.473 263 S N 0.017 115.637 115.700 -0.134 0.000 2.423 263 S HA -0.181 4.288 4.470 -0.001 0.000 0.231 263 S C 1.782 176.363 174.600 -0.032 0.000 1.014 263 S CA 0.329 58.486 58.200 -0.072 0.000 0.965 263 S CB -0.536 62.671 63.200 0.011 0.000 0.785 263 S HN 0.701 nan 8.310 nan 0.000 0.495 264 W N 2.204 123.535 121.300 0.052 0.000 2.389 264 W HA -0.025 4.634 4.660 -0.002 0.000 0.267 264 W C 0.696 177.275 176.519 0.100 0.000 1.219 264 W CA 0.762 58.142 57.345 0.059 0.000 1.189 264 W CB -1.231 28.262 29.460 0.055 0.000 1.129 264 W HN 0.574 nan 8.180 nan 0.000 0.581 265 H N 1.068 119.729 119.070 -0.682 0.000 2.685 265 H HA 0.282 4.837 4.556 -0.001 0.000 0.307 265 H C 0.603 175.735 175.328 -0.326 0.000 1.017 265 H CA -0.663 55.023 56.048 -0.604 0.000 1.237 265 H CB 0.331 29.358 29.762 -1.223 0.000 1.409 265 H HN -0.045 nan 8.280 nan 0.000 0.488 266 K N 3.819 123.988 120.400 -0.384 0.000 2.975 266 K HA -0.229 4.091 4.320 -0.001 0.000 0.257 266 K C 0.940 177.464 176.600 -0.126 0.000 1.005 266 K CA 0.750 56.887 56.287 -0.250 0.000 0.738 266 K CB -1.460 30.873 32.500 -0.279 0.000 1.236 266 K HN 1.134 nan 8.250 nan 0.000 0.483 267 G N 0.163 108.903 108.800 -0.099 0.000 2.296 267 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.282 267 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.282 267 G C 0.141 175.002 174.900 -0.065 0.000 1.014 267 G CA 0.243 45.305 45.100 -0.063 0.000 0.812 267 G HN 0.241 nan 8.290 nan 0.000 0.508 268 L N 0.064 121.235 121.223 -0.086 0.000 2.578 268 L HA 0.169 4.508 4.340 -0.001 0.000 0.279 268 L C 0.585 177.408 176.870 -0.078 0.000 1.227 268 L CA 0.556 55.348 54.840 -0.080 0.000 0.900 268 L CB 0.582 42.574 42.059 -0.111 0.000 1.144 268 L HN 0.309 nan 8.230 nan 0.000 0.496 269 Q N 3.834 123.602 119.800 -0.054 0.000 2.347 269 Q HA 0.253 4.593 4.340 -0.001 0.000 0.262 269 Q C -0.023 175.949 176.000 -0.047 0.000 0.980 269 Q CA -0.005 55.774 55.803 -0.040 0.000 0.867 269 Q CB 1.139 29.864 28.738 -0.022 0.000 1.242 269 Q HN 0.578 nan 8.270 nan 0.000 0.453 270 N N 0.679 119.344 118.700 -0.057 0.000 2.142 270 N HA -0.009 4.730 4.740 -0.001 0.000 0.233 270 N C -0.649 174.794 175.510 -0.111 0.000 1.335 270 N CA 0.222 53.220 53.050 -0.086 0.000 0.837 270 N CB 0.854 39.277 38.487 -0.108 0.000 1.238 270 N HN 0.500 nan 8.380 nan 0.000 0.501 271 T N -3.717 110.801 114.554 -0.060 0.000 2.884 271 T HA 0.705 5.055 4.350 -0.001 0.000 0.277 271 T C 1.262 175.965 174.700 0.005 0.000 0.976 271 T CA -0.062 62.015 62.100 -0.037 0.000 0.956 271 T CB 0.911 69.778 68.868 -0.002 0.000 1.113 271 T HN 0.225 nan 8.240 nan 0.000 0.554 272 G N 1.389 110.217 108.800 0.046 0.000 2.660 272 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.338 272 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.338 272 G C 0.867 175.820 174.900 0.089 0.000 1.336 272 G CA 1.125 46.276 45.100 0.084 0.000 0.990 272 G HN 1.119 nan 8.290 nan 0.000 0.537 273 K N 1.247 121.694 120.400 0.078 0.000 2.442 273 K HA -0.030 4.290 4.320 -0.001 0.000 0.199 273 K C 1.787 178.424 176.600 0.063 0.000 1.044 273 K CA 2.168 58.499 56.287 0.075 0.000 0.941 273 K CB -0.563 31.969 32.500 0.053 0.000 0.759 273 K HN 0.516 nan 8.250 nan 0.000 0.472 274 N N -0.424 118.302 118.700 0.042 0.000 2.203 274 N HA 0.205 4.944 4.740 -0.001 0.000 0.207 274 N C -1.018 174.494 175.510 0.005 0.000 1.130 274 N CA 0.120 53.184 53.050 0.023 0.000 0.861 274 N CB 0.869 39.358 38.487 0.004 0.000 1.005 274 N HN 0.158 nan 8.380 nan 0.000 0.507 275 A N 0.719 123.546 122.820 0.011 0.000 2.491 275 A HA 0.134 4.453 4.320 -0.001 0.000 0.261 275 A C 0.697 178.301 177.584 0.034 0.000 1.101 275 A CA 0.315 52.296 52.037 -0.093 0.000 0.772 275 A CB 0.268 19.225 19.000 -0.071 0.000 1.043 275 A HN 0.340 nan 8.150 nan 0.000 0.501 276 E N 1.448 121.633 120.200 -0.026 0.000 2.444 276 E HA 0.167 4.516 4.350 -0.001 0.000 0.209 276 E C -0.650 176.093 176.600 0.237 0.000 0.806 276 E CA 0.151 56.645 56.400 0.157 0.000 1.240 276 E CB 0.989 30.741 29.700 0.087 0.000 1.238 276 E HN 0.480 nan 8.360 nan 0.000 0.591 277 V N 2.100 122.033 119.914 0.033 0.000 2.459 277 V HA 0.405 4.524 4.120 -0.001 0.000 0.295 277 V C -0.984 175.138 176.094 0.047 0.000 1.029 277 V CA -0.423 61.958 62.300 0.134 0.000 0.874 277 V CB 0.907 32.763 31.823 0.054 0.000 0.985 277 V HN 0.036 nan 8.190 nan 0.000 0.438 278 F N 1.787 121.817 119.950 0.133 0.000 2.640 278 F HA 0.817 5.344 4.527 -0.001 0.000 0.324 278 F C 0.299 176.180 175.800 0.136 0.000 1.077 278 F CA -1.128 56.973 58.000 0.169 0.000 0.965 278 F CB 1.861 41.009 39.000 0.248 0.000 1.351 278 F HN 0.444 nan 8.300 nan 0.000 0.487 279 A N 2.135 125.166 122.820 0.350 0.000 2.316 279 A HA 0.707 5.026 4.320 -0.001 0.000 0.324 279 A C -2.798 174.751 177.584 -0.059 0.000 1.375 279 A CA -1.732 50.387 52.037 0.137 0.000 0.882 279 A CB -0.143 18.931 19.000 0.123 0.000 1.152 279 A HN 0.342 nan 8.150 nan 0.000 0.512 280 P HA 0.113 nan 4.420 nan 0.000 0.267 280 P C -0.640 176.375 177.300 -0.475 0.000 1.205 280 P CA 0.285 62.974 63.100 -0.686 0.000 0.765 280 P CB 0.574 31.936 31.700 -0.564 0.000 0.828 281 Q N 1.898 121.359 119.800 -0.564 0.000 2.290 281 Q HA 0.220 4.559 4.340 -0.001 0.000 0.259 281 Q C 0.891 176.704 176.000 -0.312 0.000 0.941 281 Q CA -0.185 55.359 55.803 -0.432 0.000 0.912 281 Q CB 1.434 29.827 28.738 -0.575 0.000 1.244 281 Q HN 0.375 nan 8.270 nan 0.000 0.441 282 S N 1.897 117.471 115.700 -0.210 0.000 2.423 282 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 282 S C 0.100 174.628 174.600 -0.121 0.000 1.014 282 S CA 1.379 59.490 58.200 -0.148 0.000 0.965 282 S CB 0.011 63.150 63.200 -0.103 0.000 0.785 282 S HN 0.791 nan 8.310 nan 0.000 0.495 283 D N -1.260 119.075 120.400 -0.110 0.000 2.728 283 D HA 0.387 5.026 4.640 -0.001 0.000 0.249 283 D C -3.150 173.133 176.300 -0.027 0.000 1.225 283 D CA -1.362 52.603 54.000 -0.057 0.000 0.748 283 D CB 0.202 40.979 40.800 -0.038 0.000 1.326 283 D HN -0.082 nan 8.370 nan 0.000 0.426 284 P HA 0.354 nan 4.420 nan 0.000 0.289 284 P C -1.015 176.327 177.300 0.071 0.000 1.299 284 P CA -0.613 62.511 63.100 0.041 0.000 0.766 284 P CB 0.390 32.128 31.700 0.063 0.000 1.226 285 N N -2.309 116.426 118.700 0.059 0.000 2.324 285 N HA 0.275 5.014 4.740 -0.001 0.000 0.285 285 N C -0.248 175.305 175.510 0.071 0.000 1.076 285 N CA -0.715 52.342 53.050 0.011 0.000 0.864 285 N CB 1.526 39.942 38.487 -0.118 0.000 1.632 285 N HN 0.480 nan 8.380 nan 0.000 0.478 286 G N 0.434 109.326 108.800 0.152 0.000 2.484 286 G HA2 0.351 4.311 3.960 -0.001 0.000 0.235 286 G HA3 0.351 4.311 3.960 -0.001 0.000 0.235 286 G C -0.625 174.269 174.900 -0.009 0.000 1.282 286 G CA -0.138 45.006 45.100 0.073 0.000 0.857 286 G HN 0.538 nan 8.290 nan 0.000 0.571 287 L N 2.273 123.492 121.223 -0.008 0.000 2.439 287 L HA 0.691 5.031 4.340 -0.001 0.000 0.270 287 L C -1.204 175.661 176.870 -0.008 0.000 0.972 287 L CA -0.752 54.080 54.840 -0.014 0.000 0.836 287 L CB 1.845 43.897 42.059 -0.010 0.000 1.255 287 L HN 0.358 nan 8.230 nan 0.000 0.404 288 I N 4.846 125.414 120.570 -0.004 0.000 2.436 288 I HA 0.531 4.701 4.170 -0.001 0.000 0.289 288 I C -0.420 175.715 176.117 0.029 0.000 1.010 288 I CA -0.177 61.126 61.300 0.006 0.000 1.098 288 I CB 1.852 39.850 38.000 -0.004 0.000 1.266 288 I HN 0.523 nan 8.210 nan 0.000 0.434 289 K N 5.130 125.551 120.400 0.035 0.000 2.395 289 K HA 0.951 5.271 4.320 -0.001 0.000 0.247 289 K C -1.239 175.402 176.600 0.067 0.000 0.973 289 K CA -0.791 55.530 56.287 0.058 0.000 0.828 289 K CB 2.414 34.939 32.500 0.042 0.000 1.272 289 K HN 0.773 nan 8.250 nan 0.000 0.439 290 C N -1.765 117.592 119.300 0.096 0.000 3.307 290 C HA 0.615 5.074 4.460 -0.001 0.000 0.333 290 C C -0.858 174.194 174.990 0.104 0.000 1.291 290 C CA -0.825 58.249 59.018 0.094 0.000 1.273 290 C CB 1.208 29.015 27.740 0.112 0.000 1.580 290 C HN 0.738 nan 8.230 nan 0.000 0.481 291 T N 1.723 116.326 114.554 0.081 0.000 2.797 291 T HA 0.693 5.042 4.350 -0.001 0.000 0.279 291 T C -0.544 174.199 174.700 0.071 0.000 0.991 291 T CA -0.367 61.772 62.100 0.065 0.000 0.979 291 T CB 1.485 70.376 68.868 0.038 0.000 0.943 291 T HN 0.825 nan 8.240 nan 0.000 0.444 292 V N 2.477 122.423 119.914 0.053 0.000 2.531 292 V HA 0.836 4.955 4.120 -0.001 0.000 0.301 292 V C 0.519 176.610 176.094 -0.005 0.000 1.034 292 V CA -0.581 61.736 62.300 0.028 0.000 0.865 292 V CB 1.781 33.580 31.823 -0.040 0.000 0.995 292 V HN 1.051 nan 8.190 nan 0.000 0.424 293 G N 3.480 112.282 108.800 0.003 0.000 3.013 293 G HA2 0.675 4.634 3.960 -0.001 0.000 0.278 293 G HA3 0.675 4.634 3.960 -0.001 0.000 0.278 293 G C -0.825 174.068 174.900 -0.011 0.000 1.353 293 G CA -1.075 44.020 45.100 -0.009 0.000 1.043 293 G HN 0.577 nan 8.290 nan 0.000 0.523 294 R N -0.261 120.231 120.500 -0.013 0.000 2.539 294 R HA 0.386 4.725 4.340 -0.001 0.000 0.275 294 R C 0.288 176.594 176.300 0.009 0.000 1.077 294 R CA -0.059 56.036 56.100 -0.008 0.000 1.097 294 R CB 0.924 31.216 30.300 -0.013 0.000 1.018 294 R HN 0.346 nan 8.270 nan 0.000 0.483 295 S N 1.291 117.000 115.700 0.016 0.000 2.429 295 S HA 0.461 4.930 4.470 -0.001 0.000 0.292 295 S C -0.314 174.295 174.600 0.015 0.000 1.183 295 S CA 0.536 58.749 58.200 0.023 0.000 1.088 295 S CB -0.244 62.974 63.200 0.029 0.000 1.018 295 S HN 0.702 nan 8.310 nan 0.000 0.511 296 S N 0.000 115.708 115.700 0.014 0.000 2.498 296 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517