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 2gsi_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VRSGASVKLS cTASGFNIKD YYMYWVKLRP EQGLEWIGWI DATA SEQUENCE PENGDTEYVP TFQGKVTMTA DTSSNTAYLQ LTSEDTAVYY cNAGVITMMD DATA SEQUENCE YWGQGTTVTT SSAKTTPPSV YPLAPGTAAX XXXXSMVTLG cLVKGYFPEP DATA SEQUENCE VTVXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVPSSXTWPX DATA SEQUENCE SQTVTXcNVA HPASSTKVDK KIXXVPR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.001 176.094 -0.155 0.000 1.182 2 V CA 0.000 62.217 62.300 -0.138 0.000 1.235 2 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 3 Q N 0.324 120.080 119.800 -0.074 0.000 2.263 3 Q HA 0.523 4.863 4.340 0.001 0.000 0.289 3 Q C -0.588 175.383 176.000 -0.048 0.000 1.061 3 Q CA 0.517 56.295 55.803 -0.043 0.000 0.927 3 Q CB -0.144 28.576 28.738 -0.030 0.000 1.154 3 Q HN 0.603 nan 8.270 nan 0.000 0.378 4 L N 3.400 124.624 121.223 0.002 0.000 2.259 4 L HA 0.241 4.582 4.340 0.001 0.000 0.288 4 L C 0.245 177.112 176.870 -0.005 0.000 1.051 4 L CA -0.240 54.598 54.840 -0.004 0.000 0.824 4 L CB 1.404 43.494 42.059 0.051 0.000 1.206 4 L HN 0.827 nan 8.230 nan 0.000 0.429 5 Q N 3.574 123.351 119.800 -0.039 0.000 2.274 5 Q HA 0.338 4.678 4.340 0.001 0.000 0.256 5 Q C -0.878 175.109 176.000 -0.021 0.000 0.927 5 Q CA -0.332 55.458 55.803 -0.023 0.000 0.939 5 Q CB 2.119 30.835 28.738 -0.037 0.000 1.201 5 Q HN 0.531 nan 8.270 nan 0.000 0.426 6 Q N 0.804 120.608 119.800 0.007 0.000 2.266 6 Q HA 0.343 4.683 4.340 0.001 0.000 0.261 6 Q C -0.327 175.692 176.000 0.033 0.000 0.985 6 Q CA -0.608 55.213 55.803 0.030 0.000 0.873 6 Q CB 1.942 30.708 28.738 0.048 0.000 1.306 6 Q HN 0.767 nan 8.270 nan 0.000 0.447 7 S N 0.361 116.093 115.700 0.053 0.000 2.580 7 S HA 0.276 4.746 4.470 0.001 0.000 0.261 7 S C 0.610 175.225 174.600 0.024 0.000 1.366 7 S CA -0.388 57.836 58.200 0.040 0.000 0.996 7 S CB 0.417 63.653 63.200 0.060 0.000 0.902 7 S HN 0.705 nan 8.310 nan 0.000 0.566 8 G N -0.309 108.495 108.800 0.008 0.000 2.588 8 G HA2 0.532 4.493 3.960 0.001 0.000 0.278 8 G HA3 0.532 4.493 3.960 0.001 0.000 0.278 8 G C 0.059 174.951 174.900 -0.013 0.000 1.307 8 G CA -0.577 44.517 45.100 -0.009 0.000 1.016 8 G HN 1.231 nan 8.290 nan 0.000 0.503 9 A N -0.421 122.382 122.820 -0.028 0.000 2.388 9 A HA 0.544 4.865 4.320 0.001 0.000 0.257 9 A C 0.117 177.681 177.584 -0.033 0.000 1.095 9 A CA -0.158 51.861 52.037 -0.031 0.000 0.791 9 A CB 0.368 19.339 19.000 -0.048 0.000 1.029 9 A HN 0.487 nan 8.150 nan 0.000 0.489 10 E N 1.110 121.297 120.200 -0.022 0.000 2.176 10 E HA 0.381 4.732 4.350 0.001 0.000 0.267 10 E C -1.459 175.135 176.600 -0.010 0.000 0.893 10 E CA -0.708 55.680 56.400 -0.020 0.000 0.761 10 E CB 2.036 31.722 29.700 -0.023 0.000 1.133 10 E HN 0.496 nan 8.360 nan 0.000 0.409 11 L N 4.023 125.243 121.223 -0.004 0.000 2.282 11 L HA 0.473 4.813 4.340 0.001 0.000 0.288 11 L C -0.922 175.976 176.870 0.047 0.000 1.033 11 L CA -0.778 54.083 54.840 0.035 0.000 0.807 11 L CB 1.359 43.450 42.059 0.054 0.000 1.209 11 L HN 0.292 nan 8.230 nan 0.000 0.423 12 V N 2.508 122.458 119.914 0.061 0.000 2.851 12 V HA 0.646 4.766 4.120 0.001 0.000 0.307 12 V C -0.083 176.044 176.094 0.055 0.000 1.129 12 V CA -1.006 61.319 62.300 0.041 0.000 0.932 12 V CB 1.549 33.377 31.823 0.009 0.000 1.024 12 V HN 0.821 nan 8.190 nan 0.000 0.426 13 R N 1.299 121.824 120.500 0.042 0.000 2.679 13 R HA 0.431 4.771 4.340 0.001 0.000 0.269 13 R C 0.481 176.800 176.300 0.030 0.000 1.076 13 R CA -0.236 55.889 56.100 0.042 0.000 1.160 13 R CB 1.260 31.577 30.300 0.029 0.000 1.054 13 R HN 0.896 nan 8.270 nan 0.000 0.507 14 S N -0.010 115.708 115.700 0.030 0.000 2.498 14 S HA 0.268 4.739 4.470 0.001 0.000 0.281 14 S C 0.998 175.604 174.600 0.010 0.000 1.265 14 S CA 1.095 59.308 58.200 0.022 0.000 1.071 14 S CB 0.363 63.576 63.200 0.022 0.000 0.894 14 S HN 0.790 nan 8.310 nan 0.000 0.491 15 G N 3.005 111.808 108.800 0.005 0.000 2.238 15 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 15 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 15 G C 0.349 175.243 174.900 -0.010 0.000 0.996 15 G CA 0.042 45.140 45.100 -0.003 0.000 0.632 15 G HN 1.204 nan 8.290 nan 0.000 0.503 16 A N 0.065 122.880 122.820 -0.008 0.000 2.292 16 A HA 0.805 5.125 4.320 0.001 0.000 0.265 16 A C 0.780 178.345 177.584 -0.031 0.000 1.133 16 A CA 1.182 53.208 52.037 -0.017 0.000 0.807 16 A CB 0.442 19.435 19.000 -0.011 0.000 1.102 16 A HN 1.162 nan 8.150 nan 0.000 0.502 17 S N -2.235 113.440 115.700 -0.043 0.000 2.677 17 S HA 0.699 5.169 4.470 0.001 0.000 0.304 17 S C -0.982 173.573 174.600 -0.075 0.000 1.108 17 S CA -0.504 57.657 58.200 -0.064 0.000 0.944 17 S CB 1.715 64.872 63.200 -0.071 0.000 1.127 17 S HN 1.203 nan 8.310 nan 0.000 0.511 18 V N 1.213 121.064 119.914 -0.105 0.000 2.932 18 V HA 0.572 4.693 4.120 0.001 0.000 0.307 18 V C -1.591 174.414 176.094 -0.148 0.000 1.147 18 V CA -0.690 61.542 62.300 -0.113 0.000 0.951 18 V CB 2.144 33.904 31.823 -0.106 0.000 1.031 18 V HN 0.827 nan 8.190 nan 0.000 0.426 19 K N 5.662 125.989 120.400 -0.121 0.000 2.307 19 K HA 0.708 5.028 4.320 0.001 0.000 0.263 19 K C -1.389 175.179 176.600 -0.052 0.000 0.973 19 K CA -0.570 55.647 56.287 -0.118 0.000 0.846 19 K CB 1.189 33.611 32.500 -0.130 0.000 1.100 19 K HN 0.654 nan 8.250 nan 0.000 0.438 20 L N 2.620 123.803 121.223 -0.068 0.000 2.322 20 L HA 0.481 4.822 4.340 0.001 0.000 0.279 20 L C 0.193 177.178 176.870 0.192 0.000 1.036 20 L CA -0.830 54.029 54.840 0.031 0.000 0.807 20 L CB 1.737 43.783 42.059 -0.022 0.000 1.226 20 L HN 0.646 nan 8.230 nan 0.000 0.433 21 S N 0.584 116.418 115.700 0.224 0.000 2.664 21 S HA 0.718 5.189 4.470 0.001 0.000 0.304 21 S C -0.755 173.932 174.600 0.145 0.000 1.099 21 S CA -0.769 57.514 58.200 0.138 0.000 1.003 21 S CB 2.027 65.270 63.200 0.072 0.000 1.092 21 S HN 0.793 nan 8.310 nan 0.000 0.525 22 c N 2.328 120.934 118.600 0.009 0.000 2.727 22 c HA 0.731 5.301 4.570 0.001 0.000 0.369 22 c C -0.418 173.587 174.090 -0.142 0.000 1.067 22 c CA -0.003 56.307 56.329 -0.032 0.000 1.273 22 c CB 0.057 42.516 42.510 -0.085 0.000 1.778 22 c HN 1.074 nan 8.230 nan 0.000 0.467 23 T N 4.330 118.800 114.554 -0.140 0.000 2.807 23 T HA 0.771 5.121 4.350 0.001 0.000 0.279 23 T C 0.083 174.657 174.700 -0.209 0.000 0.993 23 T CA 0.253 62.243 62.100 -0.183 0.000 0.970 23 T CB 1.176 69.951 68.868 -0.155 0.000 0.950 23 T HN 1.374 nan 8.240 nan 0.000 0.441 24 A N 3.319 125.950 122.820 -0.315 0.000 2.282 24 A HA 0.860 5.180 4.320 0.001 0.000 0.319 24 A C -0.357 176.991 177.584 -0.393 0.000 1.121 24 A CA -0.618 51.131 52.037 -0.481 0.000 0.836 24 A CB 0.944 19.349 19.000 -0.991 0.000 1.146 24 A HN 0.925 nan 8.150 nan 0.000 0.494 25 S N -0.882 114.597 115.700 -0.368 0.000 2.566 25 S HA 0.590 5.061 4.470 0.001 0.000 0.273 25 S C 0.285 174.792 174.600 -0.156 0.000 1.157 25 S CA -0.031 58.035 58.200 -0.224 0.000 0.938 25 S CB 1.338 64.457 63.200 -0.135 0.000 1.087 25 S HN 2.488 nan 8.310 nan 0.000 0.474 26 G N 1.264 110.002 108.800 -0.103 0.000 2.148 26 G HA2 -0.182 3.779 3.960 0.001 0.000 0.254 26 G HA3 -0.182 3.779 3.960 0.001 0.000 0.254 26 G C -0.238 174.730 174.900 0.114 0.000 0.981 26 G CA 0.753 45.849 45.100 -0.007 0.000 0.670 26 G HN 1.716 nan 8.290 nan 0.000 0.528 27 F N -1.971 117.906 119.950 -0.122 0.000 2.719 27 F HA 0.687 5.214 4.527 0.001 0.000 0.309 27 F C -1.129 174.649 175.800 -0.037 0.000 1.138 27 F CA -1.899 56.064 58.000 -0.061 0.000 0.943 27 F CB 0.441 39.387 39.000 -0.090 0.000 1.304 27 F HN -0.100 nan 8.300 nan 0.000 0.445 28 N N 2.733 121.553 118.700 0.201 0.000 2.422 28 N HA 0.366 5.106 4.740 0.001 0.000 0.264 28 N C 1.063 176.710 175.510 0.228 0.000 1.063 28 N CA -0.318 52.788 53.050 0.094 0.000 0.959 28 N CB 1.782 40.351 38.487 0.137 0.000 1.087 28 N HN 0.826 nan 8.380 nan 0.000 0.483 29 I N 1.957 122.509 120.570 -0.030 0.000 2.335 29 I HA -0.303 3.868 4.170 0.001 0.000 0.251 29 I C 1.858 178.078 176.117 0.172 0.000 1.129 29 I CA 1.287 62.627 61.300 0.067 0.000 1.402 29 I CB 0.060 38.013 38.000 -0.078 0.000 1.069 29 I HN 0.508 nan 8.210 nan 0.000 0.424 30 K N -0.364 120.099 120.400 0.106 0.000 2.525 30 K HA -0.038 4.282 4.320 0.001 0.000 0.192 30 K C 0.371 176.991 176.600 0.034 0.000 1.029 30 K CA 0.684 57.001 56.287 0.051 0.000 1.029 30 K CB -0.090 32.422 32.500 0.020 0.000 0.814 30 K HN 0.264 nan 8.250 nan 0.000 0.503 31 D N -0.030 120.463 120.400 0.155 0.000 2.349 31 D HA 0.072 4.712 4.640 0.001 0.000 0.214 31 D C -0.433 175.672 176.300 -0.325 0.000 1.063 31 D CA 0.403 54.380 54.000 -0.037 0.000 0.847 31 D CB 0.162 40.981 40.800 0.031 0.000 0.933 31 D HN 0.136 nan 8.370 nan 0.000 0.513 32 Y N -0.952 119.318 120.300 -0.049 0.000 2.634 32 Y HA 0.361 4.912 4.550 0.001 0.000 0.340 32 Y C -0.537 175.202 175.900 -0.268 0.000 1.058 32 Y CA -1.280 56.774 58.100 -0.078 0.000 1.081 32 Y CB 0.767 39.292 38.460 0.109 0.000 1.295 32 Y HN -0.253 nan 8.280 nan 0.000 0.487 33 Y N 1.391 121.697 120.300 0.010 0.000 2.350 33 Y HA 0.388 4.939 4.550 0.001 0.000 0.340 33 Y C -0.015 175.721 175.900 -0.273 0.000 1.006 33 Y CA -0.613 57.334 58.100 -0.255 0.000 1.166 33 Y CB 1.024 39.067 38.460 -0.694 0.000 1.168 33 Y HN 0.390 nan 8.280 nan 0.000 0.502 34 M N 4.981 124.584 119.600 0.006 0.000 2.105 34 M HA 0.315 4.795 4.480 0.001 0.000 0.350 34 M C -1.689 174.585 176.300 -0.042 0.000 1.308 34 M CA -0.421 54.870 55.300 -0.015 0.000 1.108 34 M CB -0.236 32.407 32.600 0.072 0.000 1.622 34 M HN 0.471 nan 8.290 nan 0.000 0.468 35 Y N 2.600 122.885 120.300 -0.024 0.000 2.534 35 Y HA 0.649 5.199 4.550 0.001 0.000 0.329 35 Y C -1.014 174.657 175.900 -0.382 0.000 1.154 35 Y CA -0.274 57.827 58.100 0.001 0.000 1.192 35 Y CB 1.326 39.777 38.460 -0.015 0.000 1.275 35 Y HN 0.623 nan 8.280 nan 0.000 0.491 36 W N 0.587 121.886 121.300 -0.003 0.000 2.785 36 W HA 0.730 5.390 4.660 0.001 0.000 0.333 36 W C -1.654 174.680 176.519 -0.308 0.000 1.062 36 W CA -0.748 56.531 57.345 -0.111 0.000 1.233 36 W CB 1.718 31.168 29.460 -0.017 0.000 1.413 36 W HN 0.106 nan 8.180 nan 0.000 0.489 37 V N 2.395 122.281 119.914 -0.046 0.000 2.735 37 V HA 0.497 4.617 4.120 0.001 0.000 0.310 37 V C -0.623 175.507 176.094 0.060 0.000 1.061 37 V CA -1.651 60.553 62.300 -0.160 0.000 0.913 37 V CB 1.939 33.557 31.823 -0.341 0.000 1.005 37 V HN 0.417 nan 8.190 nan 0.000 0.428 38 K N 3.211 123.601 120.400 -0.016 0.000 2.339 38 K HA 0.641 4.962 4.320 0.001 0.000 0.264 38 K C -1.517 175.075 176.600 -0.014 0.000 0.986 38 K CA -0.678 55.511 56.287 -0.162 0.000 0.866 38 K CB 1.529 33.926 32.500 -0.172 0.000 1.103 38 K HN 0.599 nan 8.250 nan 0.000 0.441 39 L N 4.816 126.048 121.223 0.014 0.000 2.280 39 L HA 0.446 4.786 4.340 0.001 0.000 0.287 39 L C -0.786 176.095 176.870 0.017 0.000 1.023 39 L CA -0.138 54.752 54.840 0.082 0.000 0.819 39 L CB 0.935 43.126 42.059 0.219 0.000 1.212 39 L HN 0.574 nan 8.230 nan 0.000 0.420 40 R N 4.996 125.514 120.500 0.030 0.000 2.486 40 R HA 0.515 4.856 4.340 0.001 0.000 0.286 40 R C -2.336 173.992 176.300 0.047 0.000 0.999 40 R CA -1.861 54.257 56.100 0.030 0.000 0.993 40 R CB 0.992 31.315 30.300 0.039 0.000 1.084 40 R HN 0.462 nan 8.270 nan 0.000 0.487 41 P HA -0.070 nan 4.420 nan 0.000 0.262 41 P C -0.832 176.498 177.300 0.050 0.000 1.199 41 P CA 0.627 63.759 63.100 0.054 0.000 0.763 41 P CB 0.432 32.169 31.700 0.061 0.000 0.790 42 E N 1.767 121.995 120.200 0.046 0.000 2.637 42 E HA -0.254 4.096 4.350 0.001 0.000 0.265 42 E C 0.326 176.951 176.600 0.042 0.000 1.073 42 E CA 0.867 57.291 56.400 0.041 0.000 0.778 42 E CB -2.100 27.624 29.700 0.039 0.000 1.362 42 E HN 0.674 nan 8.360 nan 0.000 0.413 43 Q N -1.268 118.561 119.800 0.047 0.000 2.313 43 Q HA 0.340 4.680 4.340 0.001 0.000 0.263 43 Q C 1.022 177.057 176.000 0.058 0.000 0.820 43 Q CA 0.499 56.333 55.803 0.052 0.000 0.974 43 Q CB 1.397 30.169 28.738 0.057 0.000 1.156 43 Q HN 0.444 nan 8.270 nan 0.000 0.517 44 G N 0.805 109.640 108.800 0.058 0.000 2.508 44 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 44 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 44 G C -1.084 173.871 174.900 0.092 0.000 1.287 44 G CA -0.678 44.460 45.100 0.064 0.000 0.916 44 G HN 0.102 nan 8.290 nan 0.000 0.574 45 L N 0.847 122.145 121.223 0.125 0.000 2.325 45 L HA 0.564 4.904 4.340 0.001 0.000 0.281 45 L C 0.116 177.140 176.870 0.256 0.000 1.004 45 L CA -0.528 54.418 54.840 0.177 0.000 0.823 45 L CB 1.787 43.970 42.059 0.207 0.000 1.236 45 L HN 0.602 nan 8.230 nan 0.000 0.415 46 E N 2.802 123.148 120.200 0.244 0.000 2.175 46 E HA 0.219 4.570 4.350 0.001 0.000 0.278 46 E C -1.205 175.604 176.600 0.347 0.000 0.969 46 E CA -0.540 56.056 56.400 0.326 0.000 0.796 46 E CB 1.893 31.801 29.700 0.347 0.000 1.104 46 E HN 0.437 nan 8.360 nan 0.000 0.395 47 W N 4.221 125.620 121.300 0.167 0.000 2.272 47 W HA 0.180 4.840 4.660 0.001 0.000 0.318 47 W C 0.524 177.103 176.519 0.101 0.000 1.255 47 W CA -0.287 57.145 57.345 0.145 0.000 1.200 47 W CB 0.800 30.345 29.460 0.141 0.000 1.170 47 W HN 0.650 nan 8.180 nan 0.000 0.549 48 I N 2.709 123.293 120.570 0.023 0.000 2.927 48 I HA 0.197 4.367 4.170 0.001 0.000 0.268 48 I C 1.204 177.399 176.117 0.131 0.000 1.153 48 I CA 0.880 62.012 61.300 -0.281 0.000 1.459 48 I CB 0.147 37.877 38.000 -0.451 0.000 1.149 48 I HN 0.557 nan 8.210 nan 0.000 0.443 49 G N 0.319 109.326 108.800 0.345 0.000 2.332 49 G HA2 0.069 4.029 3.960 0.001 0.000 0.265 49 G HA3 0.069 4.029 3.960 0.001 0.000 0.265 49 G C -2.218 173.032 174.900 0.582 0.000 1.329 49 G CA -0.337 45.037 45.100 0.457 0.000 0.949 49 G HN 0.207 nan 8.290 nan 0.000 0.476 50 W N -0.611 120.851 121.300 0.270 0.000 3.296 50 W HA 0.766 5.426 4.660 0.000 0.000 0.314 50 W C -1.086 175.487 176.519 0.091 0.000 1.238 50 W CA -0.992 56.434 57.345 0.134 0.000 1.193 50 W CB 0.907 30.334 29.460 -0.054 0.000 1.383 50 W HN 0.908 nan 8.180 nan 0.000 0.545 51 I N 2.193 123.024 120.570 0.436 0.000 4.317 51 I HA 0.695 4.865 4.170 0.001 0.000 0.222 51 I C -2.247 174.184 176.117 0.523 0.000 1.154 51 I CA -1.896 59.612 61.300 0.346 0.000 1.457 51 I CB 2.272 40.410 38.000 0.229 0.000 1.384 51 I HN 0.192 nan 8.210 nan 0.000 0.453 52 P HA 0.151 nan 4.420 nan 0.000 0.532 52 P C 0.307 177.627 177.300 0.032 0.000 1.070 52 P CA -0.138 62.996 63.100 0.058 0.000 2.473 52 P CB 0.539 32.270 31.700 0.052 0.000 1.159 53 E N 0.908 121.110 120.200 0.003 0.000 2.347 53 E HA -0.100 4.250 4.350 0.001 0.000 0.196 53 E C 0.620 177.228 176.600 0.013 0.000 1.008 53 E CA 1.166 57.563 56.400 -0.005 0.000 0.852 53 E CB 0.125 29.799 29.700 -0.042 0.000 0.783 53 E HN 0.153 nan 8.360 nan 0.000 0.505 54 N N -2.384 116.337 118.700 0.035 0.000 1.986 54 N HA 0.033 4.774 4.740 0.001 0.000 0.227 54 N C 0.935 176.478 175.510 0.055 0.000 1.387 54 N CA 0.789 53.865 53.050 0.044 0.000 0.810 54 N CB 0.503 39.020 38.487 0.049 0.000 1.140 54 N HN 0.100 nan 8.380 nan 0.000 0.504 55 G N 0.549 109.390 108.800 0.068 0.000 2.179 55 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 55 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 55 G C -0.678 174.246 174.900 0.041 0.000 0.977 55 G CA 0.329 45.463 45.100 0.057 0.000 0.641 55 G HN 0.462 nan 8.290 nan 0.000 0.533 56 D N 1.253 121.706 120.400 0.088 0.000 2.449 56 D HA 0.464 5.104 4.640 0.001 0.000 0.236 56 D C 1.004 177.217 176.300 -0.144 0.000 1.149 56 D CA 1.658 55.685 54.000 0.045 0.000 0.878 56 D CB 1.014 41.977 40.800 0.272 0.000 1.198 56 D HN 0.717 nan 8.370 nan 0.000 0.446 57 T N -1.515 112.744 114.554 -0.492 0.000 2.956 57 T HA 0.619 4.969 4.350 0.001 0.000 0.312 57 T C -0.780 173.206 174.700 -1.189 0.000 1.151 57 T CA -1.040 60.550 62.100 -0.849 0.000 1.024 57 T CB 2.327 70.812 68.868 -0.638 0.000 1.140 57 T HN 0.316 nan 8.240 nan 0.000 0.473 58 E N 1.424 120.702 120.200 -1.535 0.000 2.290 58 E HA 0.483 4.833 4.350 0.001 0.000 0.274 58 E C -1.675 174.488 176.600 -0.729 0.000 0.889 58 E CA -0.819 54.944 56.400 -1.062 0.000 0.760 58 E CB 1.793 30.960 29.700 -0.887 0.000 1.206 58 E HN 0.743 nan 8.360 nan 0.000 0.419 59 Y N 1.547 121.754 120.300 -0.155 0.000 2.387 59 Y HA 0.369 4.919 4.550 0.001 0.000 0.336 59 Y C 0.278 176.237 175.900 0.098 0.000 1.067 59 Y CA -1.361 56.736 58.100 -0.005 0.000 1.114 59 Y CB 1.589 40.068 38.460 0.030 0.000 1.208 59 Y HN 0.200 nan 8.280 nan 0.000 0.458 60 V N 4.899 125.036 119.914 0.371 0.000 2.673 60 V HA -0.062 4.059 4.120 0.001 0.000 0.303 60 V C -1.528 174.771 176.094 0.341 0.000 1.046 60 V CA -0.824 61.689 62.300 0.355 0.000 1.126 60 V CB 0.958 33.047 31.823 0.443 0.000 0.934 60 V HN 0.718 nan 8.190 nan 0.000 0.487 61 P HA -0.137 nan 4.420 nan 0.000 0.220 61 P C 1.539 178.900 177.300 0.102 0.000 1.144 61 P CA 1.521 64.713 63.100 0.153 0.000 0.800 61 P CB 0.011 31.776 31.700 0.108 0.000 0.772 62 T N -5.559 109.040 114.554 0.076 0.000 3.113 62 T HA 0.037 4.387 4.350 0.001 0.000 0.256 62 T C 1.096 175.624 174.700 -0.288 0.000 1.131 62 T CA 0.499 62.524 62.100 -0.126 0.000 1.074 62 T CB -0.988 67.731 68.868 -0.248 0.000 0.944 62 T HN -0.001 nan 8.240 nan 0.000 0.516 63 F N 0.685 120.664 119.950 0.048 0.000 2.682 63 F HA 0.443 4.970 4.527 0.001 0.000 0.308 63 F C 1.312 177.055 175.800 -0.094 0.000 1.093 63 F CA -0.904 57.092 58.000 -0.007 0.000 1.244 63 F CB 0.351 39.365 39.000 0.024 0.000 1.052 63 F HN 0.090 nan 8.300 nan 0.000 0.573 64 Q N 0.013 119.875 119.800 0.103 0.000 2.352 64 Q HA 0.315 4.655 4.340 0.001 0.000 0.260 64 Q C 1.321 177.314 176.000 -0.012 0.000 0.976 64 Q CA 0.878 56.707 55.803 0.043 0.000 0.881 64 Q CB 0.967 29.778 28.738 0.122 0.000 1.235 64 Q HN 0.508 nan 8.270 nan 0.000 0.419 65 G N 2.591 111.364 108.800 -0.044 0.000 2.257 65 G HA2 -0.372 3.589 3.960 0.001 0.000 0.267 65 G HA3 -0.372 3.589 3.960 0.001 0.000 0.267 65 G C 0.891 175.748 174.900 -0.071 0.000 0.984 65 G CA 1.095 46.167 45.100 -0.047 0.000 0.626 65 G HN 0.609 nan 8.290 nan 0.000 0.540 66 K N 0.245 120.596 120.400 -0.081 0.000 2.354 66 K HA 0.507 4.827 4.320 0.001 0.000 0.194 66 K C 0.894 177.434 176.600 -0.100 0.000 1.045 66 K CA 1.070 57.327 56.287 -0.051 0.000 1.026 66 K CB 0.532 33.038 32.500 0.011 0.000 0.866 66 K HN 1.248 nan 8.250 nan 0.000 0.530 67 V N -1.968 117.797 119.914 -0.249 0.000 3.007 67 V HA 0.705 4.825 4.120 0.001 0.000 0.311 67 V C -1.311 174.481 176.094 -0.503 0.000 1.120 67 V CA -0.537 61.540 62.300 -0.372 0.000 0.980 67 V CB 2.049 33.622 31.823 -0.417 0.000 1.033 67 V HN -0.005 nan 8.190 nan 0.000 0.429 68 T N 5.548 119.921 114.554 -0.303 0.000 2.937 68 T HA 0.634 4.984 4.350 0.001 0.000 0.297 68 T C -0.511 174.158 174.700 -0.052 0.000 0.991 68 T CA -0.334 61.701 62.100 -0.109 0.000 0.990 68 T CB 1.283 70.112 68.868 -0.064 0.000 0.991 68 T HN 0.792 nan 8.240 nan 0.000 0.440 69 M N 2.276 121.956 119.600 0.133 0.000 2.436 69 M HA 0.660 5.140 4.480 0.001 0.000 0.331 69 M C -0.166 176.200 176.300 0.109 0.000 1.135 69 M CA -0.657 54.692 55.300 0.083 0.000 0.987 69 M CB 2.271 34.983 32.600 0.187 0.000 1.687 69 M HN 0.541 nan 8.290 nan 0.000 0.445 70 T N 1.408 116.044 114.554 0.136 0.000 3.012 70 T HA 0.726 5.077 4.350 0.001 0.000 0.330 70 T C -1.865 172.966 174.700 0.218 0.000 1.321 70 T CA -0.529 61.661 62.100 0.150 0.000 1.067 70 T CB 1.600 70.531 68.868 0.105 0.000 1.235 70 T HN 0.779 nan 8.240 nan 0.000 0.479 71 A N 2.365 125.285 122.820 0.167 0.000 2.355 71 A HA 0.729 5.049 4.320 0.001 0.000 0.324 71 A C -0.960 176.704 177.584 0.134 0.000 1.117 71 A CA -0.544 51.577 52.037 0.141 0.000 0.785 71 A CB 1.368 20.427 19.000 0.097 0.000 1.254 71 A HN 0.681 nan 8.150 nan 0.000 0.453 72 D N 2.112 122.574 120.400 0.104 0.000 2.462 72 D HA 0.224 4.865 4.640 0.001 0.000 0.249 72 D C 1.435 177.747 176.300 0.020 0.000 1.117 72 D CA 0.376 54.431 54.000 0.090 0.000 0.900 72 D CB 0.951 41.850 40.800 0.165 0.000 1.039 72 D HN 0.546 nan 8.370 nan 0.000 0.516 73 T N -0.277 114.288 114.554 0.018 0.000 2.881 73 T HA -0.201 4.149 4.350 0.001 0.000 0.270 73 T C 1.805 176.495 174.700 -0.016 0.000 1.068 73 T CA 1.560 63.657 62.100 -0.006 0.000 1.131 73 T CB -0.179 68.692 68.868 0.004 0.000 0.871 73 T HN 0.239 nan 8.240 nan 0.000 0.479 74 S N 1.861 117.560 115.700 -0.002 0.000 2.428 74 S HA -0.040 4.430 4.470 0.001 0.000 0.230 74 S C 2.073 176.662 174.600 -0.017 0.000 1.014 74 S CA 0.922 59.119 58.200 -0.006 0.000 0.957 74 S CB -0.605 62.599 63.200 0.006 0.000 0.784 74 S HN 0.773 nan 8.310 nan 0.000 0.499 75 S N 0.154 115.841 115.700 -0.021 0.000 2.603 75 S HA 0.296 4.766 4.470 0.001 0.000 0.232 75 S C 0.356 174.903 174.600 -0.089 0.000 1.016 75 S CA 0.047 58.222 58.200 -0.041 0.000 0.976 75 S CB -0.536 62.655 63.200 -0.015 0.000 0.921 75 S HN 0.448 nan 8.310 nan 0.000 0.516 76 N N 0.782 119.422 118.700 -0.100 0.000 2.771 76 N HA -0.134 4.606 4.740 0.001 0.000 0.249 76 N C -1.321 174.068 175.510 -0.203 0.000 1.069 76 N CA 1.116 54.068 53.050 -0.163 0.000 0.688 76 N CB -1.630 36.737 38.487 -0.200 0.000 0.928 76 N HN 0.553 nan 8.380 nan 0.000 0.551 77 T N -0.092 114.353 114.554 -0.183 0.000 2.971 77 T HA 0.803 5.154 4.350 0.001 0.000 0.304 77 T C -0.425 174.104 174.700 -0.285 0.000 1.038 77 T CA 0.050 61.979 62.100 -0.286 0.000 1.007 77 T CB 1.729 70.368 68.868 -0.381 0.000 1.055 77 T HN 0.447 nan 8.240 nan 0.000 0.451 78 A N 2.768 125.447 122.820 -0.235 0.000 2.337 78 A HA 0.887 5.208 4.320 0.001 0.000 0.331 78 A C -1.617 175.965 177.584 -0.004 0.000 1.137 78 A CA -0.653 51.375 52.037 -0.015 0.000 0.807 78 A CB 0.958 20.071 19.000 0.189 0.000 1.250 78 A HN 0.874 nan 8.150 nan 0.000 0.468 79 Y N 0.181 120.619 120.300 0.230 0.000 2.421 79 Y HA 0.531 5.082 4.550 0.001 0.000 0.339 79 Y C -0.715 175.061 175.900 -0.206 0.000 0.996 79 Y CA -0.680 57.448 58.100 0.047 0.000 1.046 79 Y CB 2.432 40.891 38.460 -0.002 0.000 1.226 79 Y HN 0.619 nan 8.280 nan 0.000 0.445 80 L N 4.543 125.569 121.223 -0.327 0.000 2.342 80 L HA 0.468 4.809 4.340 0.001 0.000 0.276 80 L C -0.835 175.769 176.870 -0.444 0.000 0.997 80 L CA -0.284 54.106 54.840 -0.750 0.000 0.838 80 L CB 1.516 42.475 42.059 -1.834 0.000 1.224 80 L HN 0.686 nan 8.230 nan 0.000 0.416 81 Q N 4.261 123.869 119.800 -0.321 0.000 2.214 81 Q HA 0.859 5.199 4.340 0.001 0.000 0.251 81 Q C -1.728 174.116 176.000 -0.260 0.000 0.936 81 Q CA -0.578 55.078 55.803 -0.245 0.000 0.894 81 Q CB 1.373 30.006 28.738 -0.175 0.000 1.252 81 Q HN 0.766 nan 8.270 nan 0.000 0.448 82 L N 1.214 122.432 121.223 -0.008 0.000 2.653 82 L HA 0.502 4.842 4.340 0.001 0.000 0.257 82 L C -0.762 176.120 176.870 0.021 0.000 0.969 82 L CA -0.851 53.996 54.840 0.011 0.000 0.869 82 L CB 2.443 44.511 42.059 0.015 0.000 1.439 82 L HN 0.873 nan 8.230 nan 0.000 0.414 83 T N -3.711 110.864 114.554 0.035 0.000 2.858 83 T HA 0.347 4.697 4.350 0.001 0.000 0.285 83 T C 0.781 175.515 174.700 0.057 0.000 1.052 83 T CA -0.017 62.105 62.100 0.037 0.000 1.009 83 T CB 1.634 70.516 68.868 0.024 0.000 1.241 83 T HN 0.594 nan 8.240 nan 0.000 0.542 84 S N -0.435 115.298 115.700 0.055 0.000 2.474 84 S HA -0.050 4.420 4.470 0.001 0.000 0.235 84 S C 1.543 176.189 174.600 0.077 0.000 0.997 84 S CA 0.663 58.905 58.200 0.070 0.000 0.949 84 S CB -0.626 62.612 63.200 0.062 0.000 0.766 84 S HN 0.757 nan 8.310 nan 0.000 0.517 85 E N 1.995 122.234 120.200 0.065 0.000 2.130 85 E HA -0.138 4.213 4.350 0.001 0.000 0.196 85 E C 1.257 177.925 176.600 0.113 0.000 0.998 85 E CA 1.419 57.860 56.400 0.068 0.000 0.806 85 E CB -0.232 29.492 29.700 0.040 0.000 0.738 85 E HN 0.506 nan 8.360 nan 0.000 0.459 86 D N -0.350 120.136 120.400 0.143 0.000 2.347 86 D HA -0.032 4.609 4.640 0.001 0.000 0.215 86 D C -0.033 176.446 176.300 0.299 0.000 0.976 86 D CA 0.480 54.631 54.000 0.251 0.000 0.884 86 D CB -0.093 40.828 40.800 0.202 0.000 0.915 86 D HN 0.050 nan 8.370 nan 0.000 0.526 87 T N 1.581 116.250 114.554 0.192 0.000 2.784 87 T HA 0.429 4.779 4.350 0.001 0.000 0.291 87 T C 0.197 174.986 174.700 0.147 0.000 0.942 87 T CA 0.042 62.248 62.100 0.177 0.000 1.161 87 T CB 0.582 69.530 68.868 0.133 0.000 0.885 87 T HN 0.153 nan 8.240 nan 0.000 0.534 88 A N 3.261 126.177 122.820 0.160 0.000 2.522 88 A HA 0.579 4.899 4.320 0.001 0.000 0.291 88 A C -1.037 176.554 177.584 0.011 0.000 1.039 88 A CA -0.889 51.153 52.037 0.008 0.000 0.643 88 A CB 0.684 19.565 19.000 -0.198 0.000 1.310 88 A HN 0.542 nan 8.150 nan 0.000 0.436 89 V N 0.773 120.642 119.914 -0.074 0.000 2.546 89 V HA 0.476 4.596 4.120 0.001 0.000 0.284 89 V C -0.834 175.115 176.094 -0.242 0.000 1.050 89 V CA -0.033 62.206 62.300 -0.103 0.000 0.981 89 V CB 0.589 32.319 31.823 -0.154 0.000 0.990 89 V HN 0.669 nan 8.190 nan 0.000 0.474 90 Y N 3.335 123.552 120.300 -0.138 0.000 2.377 90 Y HA 0.639 5.189 4.550 0.001 0.000 0.339 90 Y C -0.531 175.313 175.900 -0.094 0.000 1.011 90 Y CA -0.602 57.506 58.100 0.014 0.000 1.093 90 Y CB 1.718 40.252 38.460 0.122 0.000 1.201 90 Y HN 0.532 nan 8.280 nan 0.000 0.455 91 Y N 1.717 122.180 120.300 0.273 0.000 2.361 91 Y HA 0.449 4.999 4.550 0.001 0.000 0.337 91 Y C -0.117 175.623 175.900 -0.266 0.000 0.965 91 Y CA -1.358 56.803 58.100 0.102 0.000 1.091 91 Y CB 1.364 39.968 38.460 0.241 0.000 1.182 91 Y HN 0.755 nan 8.280 nan 0.000 0.450 92 c N 2.738 121.033 118.600 -0.508 0.000 2.463 92 c HA 0.609 5.180 4.570 0.001 0.000 0.380 92 c C -0.116 173.569 174.090 -0.675 0.000 1.264 92 c CA -0.550 55.107 56.329 -1.121 0.000 2.161 92 c CB 0.397 42.058 42.510 -1.416 0.000 2.515 92 c HN 0.965 nan 8.230 nan 0.000 0.565 93 N N 2.301 120.549 118.700 -0.754 0.000 2.519 93 N HA 0.482 5.223 4.740 0.001 0.000 0.286 93 N C -0.510 174.813 175.510 -0.311 0.000 1.079 93 N CA -0.115 52.428 53.050 -0.846 0.000 0.878 93 N CB 1.967 39.408 38.487 -1.743 0.000 1.375 93 N HN 1.104 nan 8.380 nan 0.000 0.514 94 A N 2.136 124.855 122.820 -0.168 0.000 2.407 94 A HA 0.690 5.010 4.320 0.001 0.000 0.248 94 A C 0.487 178.148 177.584 0.129 0.000 1.082 94 A CA 0.187 52.245 52.037 0.035 0.000 0.785 94 A CB 0.471 19.456 19.000 -0.025 0.000 1.020 94 A HN 0.779 nan 8.150 nan 0.000 0.489 95 G N -1.034 108.020 108.800 0.423 0.000 2.691 95 G HA2 0.585 4.546 3.960 0.001 0.000 0.298 95 G HA3 0.585 4.546 3.960 0.001 0.000 0.298 95 G C -1.781 173.385 174.900 0.443 0.000 1.471 95 G CA 0.027 45.386 45.100 0.431 0.000 0.912 95 G HN 1.625 nan 8.290 nan 0.000 0.553 96 V N 2.223 122.259 119.914 0.203 0.000 3.077 96 V HA 0.606 4.726 4.120 0.001 0.000 0.299 96 V C -1.440 174.655 176.094 0.001 0.000 1.276 96 V CA -0.925 61.420 62.300 0.076 0.000 0.993 96 V CB 2.114 33.806 31.823 -0.218 0.000 1.076 96 V HN 0.717 nan 8.190 nan 0.000 0.434 97 I N 4.796 125.372 120.570 0.009 0.000 2.354 97 I HA 0.449 4.619 4.170 0.001 0.000 0.292 97 I C 1.062 177.152 176.117 -0.044 0.000 0.989 97 I CA -0.003 61.280 61.300 -0.028 0.000 1.188 97 I CB 1.267 39.251 38.000 -0.027 0.000 1.342 97 I HN 0.889 nan 8.210 nan 0.000 0.457 98 T N 2.672 117.187 114.554 -0.065 0.000 3.560 98 T HA 0.484 4.834 4.350 0.001 0.000 0.350 98 T C 0.635 175.307 174.700 -0.046 0.000 1.264 98 T CA -0.210 61.849 62.100 -0.068 0.000 0.924 98 T CB 0.897 69.719 68.868 -0.078 0.000 1.997 98 T HN 0.542 nan 8.240 nan 0.000 0.553 99 M N -0.153 119.422 119.600 -0.042 0.000 4.762 99 M HA 0.341 4.821 4.480 0.001 0.000 0.602 99 M C -1.718 174.565 176.300 -0.028 0.000 2.088 99 M CA -0.229 55.052 55.300 -0.032 0.000 0.521 99 M CB 0.264 32.846 32.600 -0.029 0.000 1.516 99 M HN 0.686 nan 8.290 nan 0.000 0.641 100 M N -0.105 119.435 119.600 -0.101 0.000 2.972 100 M HA 0.040 4.520 4.480 0.001 0.000 0.125 100 M C -1.737 174.413 176.300 -0.251 0.000 0.540 100 M CA -0.148 55.025 55.300 -0.212 0.000 1.052 100 M CB -0.067 32.436 32.600 -0.162 0.000 1.104 100 M HN 0.100 nan 8.290 nan 0.000 0.603 101 D N 1.885 121.983 120.400 -0.503 0.000 2.365 101 D HA 0.466 5.106 4.640 0.001 0.000 0.235 101 D C -1.893 174.174 176.300 -0.389 0.000 1.368 101 D CA -0.073 53.737 54.000 -0.316 0.000 1.001 101 D CB 0.810 41.591 40.800 -0.032 0.000 1.364 101 D HN 0.469 nan 8.370 nan 0.000 0.577 102 Y N 1.284 121.535 120.300 -0.082 0.000 2.528 102 Y HA 0.673 5.223 4.550 0.001 0.000 0.335 102 Y C -0.266 175.590 175.900 -0.073 0.000 1.093 102 Y CA -0.692 57.391 58.100 -0.028 0.000 1.134 102 Y CB 1.312 39.668 38.460 -0.174 0.000 1.253 102 Y HN 0.225 nan 8.280 nan 0.000 0.478 103 W N -0.155 121.224 121.300 0.132 0.000 3.022 103 W HA 0.652 5.312 4.660 0.001 0.000 0.335 103 W C 0.185 176.744 176.519 0.067 0.000 1.133 103 W CA -1.241 56.135 57.345 0.053 0.000 1.219 103 W CB 1.669 31.122 29.460 -0.011 0.000 1.409 103 W HN 0.727 nan 8.180 nan 0.000 0.507 104 G N 1.440 110.388 108.800 0.246 0.000 2.616 104 G HA2 0.233 4.194 3.960 0.001 0.000 0.268 104 G HA3 0.233 4.194 3.960 0.001 0.000 0.268 104 G C 0.740 175.821 174.900 0.301 0.000 1.213 104 G CA -0.304 44.908 45.100 0.187 0.000 0.926 104 G HN 0.523 nan 8.290 nan 0.000 0.523 105 Q N -0.299 119.620 119.800 0.200 0.000 2.230 105 Q HA 0.222 4.563 4.340 0.001 0.000 0.202 105 Q C 0.867 177.000 176.000 0.222 0.000 0.963 105 Q CA 1.178 57.108 55.803 0.212 0.000 0.866 105 Q CB -0.283 28.520 28.738 0.109 0.000 0.931 105 Q HN 1.845 nan 8.270 nan 0.000 0.452 106 G N 0.077 108.914 108.800 0.061 0.000 2.617 106 G HA2 -0.082 3.878 3.960 0.001 0.000 0.686 106 G HA3 -0.082 3.878 3.960 0.001 0.000 0.686 106 G C -1.030 173.767 174.900 -0.171 0.000 1.214 106 G CA -0.333 44.565 45.100 -0.336 0.000 0.796 106 G HN 0.173 nan 8.290 nan 0.000 0.654 107 T N 1.945 116.425 114.554 -0.123 0.000 2.792 107 T HA 0.689 5.040 4.350 0.001 0.000 0.280 107 T C 0.500 175.207 174.700 0.012 0.000 0.990 107 T CA 0.079 62.174 62.100 -0.009 0.000 0.960 107 T CB 1.388 70.301 68.868 0.076 0.000 0.939 107 T HN 0.910 nan 8.240 nan 0.000 0.439 108 T N 2.062 116.617 114.554 0.002 0.000 2.832 108 T HA 0.478 4.828 4.350 0.001 0.000 0.296 108 T C -0.021 174.723 174.700 0.074 0.000 0.968 108 T CA -0.667 61.453 62.100 0.034 0.000 1.107 108 T CB 0.834 69.698 68.868 -0.008 0.000 0.916 108 T HN 0.312 nan 8.240 nan 0.000 0.517 109 V N 3.809 123.812 119.914 0.149 0.000 2.350 109 V HA 0.348 4.468 4.120 0.001 0.000 0.285 109 V C 0.116 176.280 176.094 0.117 0.000 1.014 109 V CA -0.736 61.638 62.300 0.123 0.000 0.831 109 V CB 1.561 33.473 31.823 0.148 0.000 1.000 109 V HN 1.059 nan 8.190 nan 0.000 0.433 110 T N 3.392 117.989 114.554 0.072 0.000 2.753 110 T HA 0.323 4.673 4.350 0.001 0.000 0.297 110 T C 0.228 174.997 174.700 0.115 0.000 0.981 110 T CA -0.272 61.883 62.100 0.092 0.000 0.956 110 T CB 0.749 69.642 68.868 0.041 0.000 0.936 110 T HN 0.615 nan 8.240 nan 0.000 0.463 111 T N 3.166 117.797 114.554 0.129 0.000 2.733 111 T HA 0.583 4.933 4.350 0.001 0.000 0.294 111 T C -0.046 174.741 174.700 0.145 0.000 0.956 111 T CA -0.570 61.600 62.100 0.118 0.000 0.987 111 T CB 0.679 69.601 68.868 0.091 0.000 0.920 111 T HN 0.598 nan 8.240 nan 0.000 0.470 112 S N 2.213 118.007 115.700 0.157 0.000 2.570 112 S HA 0.301 4.772 4.470 0.001 0.000 0.286 112 S C 0.232 174.894 174.600 0.103 0.000 1.143 112 S CA -0.806 57.487 58.200 0.155 0.000 0.921 112 S CB 1.001 64.383 63.200 0.303 0.000 1.108 112 S HN 0.677 nan 8.310 nan 0.000 0.456 113 S N 3.141 118.863 115.700 0.036 0.000 3.593 113 S HA 0.567 5.038 4.470 0.001 0.000 0.224 113 S C 0.452 175.021 174.600 -0.051 0.000 1.333 113 S CA 0.015 58.217 58.200 0.004 0.000 1.164 113 S CB -0.904 62.290 63.200 -0.010 0.000 1.281 113 S HN 1.311 nan 8.310 nan 0.000 0.457 114 A N 1.638 124.424 122.820 -0.056 0.000 2.479 114 A HA 0.784 5.105 4.320 0.001 0.000 0.296 114 A C -0.504 177.021 177.584 -0.098 0.000 1.121 114 A CA -1.103 50.773 52.037 -0.267 0.000 0.743 114 A CB 1.359 19.881 19.000 -0.797 0.000 1.323 114 A HN 0.517 nan 8.150 nan 0.000 0.415 115 K N 0.623 120.933 120.400 -0.151 0.000 2.203 115 K HA 0.533 4.854 4.320 0.001 0.000 0.251 115 K C -0.755 175.979 176.600 0.224 0.000 0.944 115 K CA -0.571 55.748 56.287 0.053 0.000 0.829 115 K CB 1.817 34.320 32.500 0.004 0.000 1.125 115 K HN 0.668 nan 8.250 nan 0.000 0.430 116 T N 2.184 116.891 114.554 0.254 0.000 2.928 116 T HA 0.122 4.473 4.350 0.001 0.000 0.305 116 T C -0.223 174.637 174.700 0.266 0.000 1.035 116 T CA 0.289 62.577 62.100 0.313 0.000 1.145 116 T CB 0.304 69.296 68.868 0.207 0.000 0.963 116 T HN 0.489 nan 8.240 nan 0.000 0.545 117 T N 5.614 120.377 114.554 0.347 0.000 2.993 117 T HA 0.471 4.822 4.350 0.001 0.000 0.312 117 T C -2.772 172.079 174.700 0.252 0.000 1.115 117 T CA -1.240 61.005 62.100 0.242 0.000 1.027 117 T CB 2.157 71.133 68.868 0.180 0.000 1.116 117 T HN 0.291 nan 8.240 nan 0.000 0.464 118 P HA 0.373 nan 4.420 nan 0.000 0.276 118 P C -2.790 174.516 177.300 0.009 0.000 1.244 118 P CA -1.903 61.251 63.100 0.091 0.000 0.801 118 P CB -0.247 31.507 31.700 0.091 0.000 1.006 119 P HA 0.125 nan 4.420 nan 0.000 0.278 119 P C -0.425 176.812 177.300 -0.105 0.000 1.238 119 P CA 0.018 63.082 63.100 -0.060 0.000 0.794 119 P CB 0.486 32.063 31.700 -0.205 0.000 0.955 120 S N 0.730 116.342 115.700 -0.146 0.000 2.554 120 S HA 0.375 4.845 4.470 0.001 0.000 0.278 120 S C 0.012 174.297 174.600 -0.526 0.000 1.242 120 S CA -0.607 57.388 58.200 -0.342 0.000 1.051 120 S CB 0.778 63.721 63.200 -0.428 0.000 0.986 120 S HN 0.221 nan 8.310 nan 0.000 0.502 121 V N 3.843 123.438 119.914 -0.531 0.000 2.350 121 V HA 0.360 4.480 4.120 0.001 0.000 0.285 121 V C -1.415 174.421 176.094 -0.430 0.000 1.014 121 V CA -0.658 61.395 62.300 -0.411 0.000 0.831 121 V CB 0.242 31.926 31.823 -0.232 0.000 1.000 121 V HN 0.767 nan 8.190 nan 0.000 0.433 122 Y N 6.429 126.741 120.300 0.021 0.000 2.342 122 Y HA 0.552 5.103 4.550 0.001 0.000 0.334 122 Y C -2.087 173.840 175.900 0.046 0.000 1.067 122 Y CA -3.366 54.754 58.100 0.033 0.000 1.128 122 Y CB 1.342 39.825 38.460 0.038 0.000 1.200 122 Y HN 0.400 nan 8.280 nan 0.000 0.464 123 P HA 0.261 nan 4.420 nan 0.000 0.285 123 P C -1.064 176.330 177.300 0.157 0.000 1.259 123 P CA -0.171 63.027 63.100 0.163 0.000 0.794 123 P CB 1.329 33.118 31.700 0.148 0.000 0.940 124 L N 2.945 124.256 121.223 0.146 0.000 2.298 124 L HA 0.747 5.087 4.340 0.001 0.000 0.284 124 L C 0.300 177.194 176.870 0.040 0.000 1.013 124 L CA -0.577 54.322 54.840 0.098 0.000 0.824 124 L CB 1.581 43.700 42.059 0.099 0.000 1.221 124 L HN 0.409 nan 8.230 nan 0.000 0.418 125 A N 4.661 127.506 122.820 0.042 0.000 2.475 125 A HA 0.904 5.224 4.320 0.001 0.000 0.301 125 A C -2.620 174.998 177.584 0.058 0.000 1.059 125 A CA -1.340 50.710 52.037 0.022 0.000 0.710 125 A CB 1.279 20.363 19.000 0.140 0.000 1.288 125 A HN 0.463 nan 8.150 nan 0.000 0.408 126 P HA 0.121 nan 4.420 nan 0.000 0.267 126 P C 1.116 178.473 177.300 0.095 0.000 1.200 126 P CA 0.625 63.769 63.100 0.074 0.000 0.772 126 P CB 0.635 32.395 31.700 0.100 0.000 0.855 127 G N 2.419 111.258 108.800 0.065 0.000 2.524 127 G HA2 -0.159 3.802 3.960 0.001 0.000 0.215 127 G HA3 -0.159 3.802 3.960 0.001 0.000 0.215 127 G C 0.855 175.793 174.900 0.062 0.000 1.239 127 G CA 1.688 46.822 45.100 0.057 0.000 0.798 127 G HN 0.670 nan 8.290 nan 0.000 0.557 128 T N -1.615 112.973 114.554 0.056 0.000 2.235 128 T HA 0.713 5.063 4.350 0.001 0.000 0.194 128 T C 0.673 175.412 174.700 0.066 0.000 0.754 128 T CA 0.469 62.600 62.100 0.052 0.000 1.547 128 T CB 0.546 69.436 68.868 0.036 0.000 3.195 128 T HN 0.659 nan 8.240 nan 0.000 0.408 129 A N 0.303 123.154 122.820 0.053 0.000 3.458 129 A HA 1.029 5.349 4.320 0.001 0.000 0.205 129 A C -0.416 177.196 177.584 0.047 0.000 1.060 129 A CA -0.388 51.685 52.037 0.060 0.000 0.829 129 A CB 0.623 19.653 19.000 0.050 0.000 1.419 129 A HN 1.834 nan 8.150 nan 0.000 0.644 137 M N 1.909 121.519 119.600 0.016 0.000 2.393 137 M HA 0.609 5.090 4.480 0.001 0.000 0.299 137 M C -1.488 174.815 176.300 0.004 0.000 1.103 137 M CA -0.332 54.972 55.300 0.006 0.000 0.910 137 M CB 2.566 35.161 32.600 -0.009 0.000 1.659 137 M HN 0.252 nan 8.290 nan 0.000 0.445 138 V N 2.042 121.952 119.914 -0.005 0.000 2.667 138 V HA 0.661 4.781 4.120 0.001 0.000 0.308 138 V C -0.624 175.403 176.094 -0.111 0.000 1.048 138 V CA -0.026 62.261 62.300 -0.021 0.000 0.928 138 V CB 2.414 34.269 31.823 0.055 0.000 1.004 138 V HN 0.907 nan 8.190 nan 0.000 0.444 139 T N 7.357 121.834 114.554 -0.129 0.000 2.812 139 T HA 0.661 5.011 4.350 0.001 0.000 0.282 139 T C -0.571 173.983 174.700 -0.243 0.000 0.990 139 T CA -0.194 61.799 62.100 -0.179 0.000 0.960 139 T CB 0.920 69.731 68.868 -0.096 0.000 0.948 139 T HN 0.534 nan 8.240 nan 0.000 0.438 140 L N 1.467 122.478 121.223 -0.354 0.000 2.271 140 L HA 1.046 5.387 4.340 0.001 0.000 0.265 140 L C 0.559 177.297 176.870 -0.221 0.000 1.013 140 L CA -1.190 53.453 54.840 -0.329 0.000 0.820 140 L CB 1.708 43.465 42.059 -0.503 0.000 1.352 140 L HN 0.754 nan 8.230 nan 0.000 0.443 141 G N -1.251 107.552 108.800 0.005 0.000 2.682 141 G HA2 0.561 4.521 3.960 0.001 0.000 0.290 141 G HA3 0.561 4.521 3.960 0.001 0.000 0.290 141 G C -2.177 173.007 174.900 0.473 0.000 1.425 141 G CA -0.403 44.851 45.100 0.257 0.000 0.807 141 G HN 0.605 nan 8.290 nan 0.000 0.482 142 c N -0.115 118.791 118.600 0.510 0.000 2.417 142 c HA 0.721 5.291 4.570 0.001 0.000 0.324 142 c C -0.190 174.020 174.090 0.199 0.000 1.240 142 c CA -0.580 55.890 56.329 0.236 0.000 1.632 142 c CB 0.688 43.190 42.510 -0.012 0.000 2.241 142 c HN 0.747 nan 8.230 nan 0.000 0.499 143 L N 4.896 126.225 121.223 0.177 0.000 2.307 143 L HA 0.753 5.093 4.340 0.001 0.000 0.282 143 L C -0.611 176.333 176.870 0.124 0.000 1.051 143 L CA 0.238 55.191 54.840 0.189 0.000 0.804 143 L CB 1.413 43.632 42.059 0.267 0.000 1.197 143 L HN 0.476 nan 8.230 nan 0.000 0.431 144 V N 5.440 125.429 119.914 0.125 0.000 2.385 144 V HA 0.414 4.535 4.120 0.001 0.000 0.277 144 V C -0.335 175.878 176.094 0.198 0.000 1.012 144 V CA -0.720 61.622 62.300 0.070 0.000 0.832 144 V CB 0.936 32.766 31.823 0.012 0.000 1.028 144 V HN 0.778 nan 8.190 nan 0.000 0.436 145 K N 2.839 123.335 120.400 0.159 0.000 2.244 145 K HA 0.658 4.978 4.320 0.001 0.000 0.260 145 K C 0.666 177.371 176.600 0.175 0.000 0.951 145 K CA 0.278 56.689 56.287 0.206 0.000 0.826 145 K CB 1.590 34.264 32.500 0.290 0.000 1.108 145 K HN 0.929 nan 8.250 nan 0.000 0.433 146 G N 3.503 112.381 108.800 0.130 0.000 2.248 146 G HA2 -0.252 3.709 3.960 0.001 0.000 0.252 146 G HA3 -0.252 3.709 3.960 0.001 0.000 0.252 146 G C -0.849 174.116 174.900 0.109 0.000 1.085 146 G CA 0.585 45.731 45.100 0.076 0.000 0.845 146 G HN 0.677 nan 8.290 nan 0.000 0.494 147 Y N -1.818 118.513 120.300 0.050 0.000 2.587 147 Y HA 0.898 5.448 4.550 0.001 0.000 0.337 147 Y C -0.544 175.508 175.900 0.253 0.000 1.065 147 Y CA -2.972 55.123 58.100 -0.009 0.000 1.126 147 Y CB 1.603 39.857 38.460 -0.343 0.000 1.279 147 Y HN 0.462 nan 8.280 nan 0.000 0.489 148 F N 2.966 123.064 119.950 0.247 0.000 2.650 148 F HA 0.637 5.165 4.527 0.001 0.000 0.310 148 F C -2.980 173.113 175.800 0.488 0.000 1.112 148 F CA -2.061 56.136 58.000 0.329 0.000 0.986 148 F CB 2.359 41.452 39.000 0.155 0.000 1.285 148 F HN 0.457 nan 8.300 nan 0.000 0.440 149 P HA 0.262 nan 4.420 nan 0.000 0.321 149 P C -1.013 176.273 177.300 -0.023 0.000 1.304 149 P CA -0.260 62.455 63.100 -0.643 0.000 0.759 149 P CB 1.029 32.259 31.700 -0.783 0.000 1.385 150 E N -0.085 119.928 120.200 -0.312 0.000 2.392 150 E HA 0.238 4.589 4.350 0.001 0.000 0.259 150 E C -1.857 174.690 176.600 -0.089 0.000 1.108 150 E CA -0.866 55.427 56.400 -0.178 0.000 0.916 150 E CB -0.448 29.003 29.700 -0.416 0.000 0.989 150 E HN 0.380 nan 8.360 nan 0.000 0.432 151 P HA 0.246 nan 4.420 nan 0.000 0.286 151 P C -0.674 176.624 177.300 -0.003 0.000 1.292 151 P CA -0.634 62.449 63.100 -0.028 0.000 0.842 151 P CB 0.838 32.507 31.700 -0.052 0.000 1.207 152 V N -3.364 116.493 119.914 -0.095 0.000 3.177 152 V HA 0.926 5.047 4.120 0.001 0.000 0.319 152 V C -0.480 175.550 176.094 -0.107 0.000 1.125 152 V CA -0.674 61.528 62.300 -0.162 0.000 1.029 152 V CB 1.203 32.796 31.823 -0.385 0.000 1.119 152 V HN 0.732 nan 8.190 nan 0.000 0.452 153 T N -0.512 113.976 114.554 -0.110 0.000 2.876 153 T HA 0.832 5.183 4.350 0.001 0.000 0.289 153 T C -0.500 174.126 174.700 -0.122 0.000 1.014 153 T CA -0.601 61.445 62.100 -0.090 0.000 0.986 153 T CB 1.455 70.282 68.868 -0.069 0.000 1.021 153 T HN 0.802 nan 8.240 nan 0.000 0.458 163 S N -0.582 115.136 115.700 0.030 0.000 3.748 163 S HA -0.098 4.372 4.470 0.001 0.000 0.329 163 S C 1.280 175.890 174.600 0.018 0.000 1.104 163 S CA 1.687 59.890 58.200 0.005 0.000 0.954 163 S CB -1.510 61.691 63.200 0.002 0.000 0.910 163 S HN 1.093 nan 8.310 nan 0.000 0.494 164 G N -0.180 108.643 108.800 0.039 0.000 2.284 164 G HA2 -0.356 3.605 3.960 0.001 0.000 0.230 164 G HA3 -0.356 3.605 3.960 0.001 0.000 0.230 164 G C 0.944 175.872 174.900 0.046 0.000 1.021 164 G CA 0.621 45.745 45.100 0.040 0.000 0.619 164 G HN 0.996 nan 8.290 nan 0.000 0.510 165 S N -0.511 115.217 115.700 0.047 0.000 2.440 165 S HA 0.087 4.557 4.470 0.001 0.000 0.238 165 S C 0.707 175.336 174.600 0.048 0.000 1.010 165 S CA 1.336 59.562 58.200 0.043 0.000 0.972 165 S CB 0.003 63.230 63.200 0.044 0.000 0.774 165 S HN 0.597 nan 8.310 nan 0.000 0.501 166 L N 1.578 122.846 121.223 0.075 0.000 2.324 166 L HA 0.413 4.754 4.340 0.001 0.000 0.274 166 L C 0.588 177.500 176.870 0.070 0.000 1.012 166 L CA -0.038 54.840 54.840 0.064 0.000 0.859 166 L CB 1.201 43.316 42.059 0.094 0.000 1.224 166 L HN 0.049 nan 8.230 nan 0.000 0.429 167 S N 0.237 115.949 115.700 0.019 0.000 2.631 167 S HA 0.232 4.702 4.470 0.001 0.000 0.246 167 S C 0.749 175.322 174.600 -0.044 0.000 1.068 167 S CA -0.070 58.137 58.200 0.012 0.000 0.995 167 S CB 0.130 63.337 63.200 0.013 0.000 0.944 167 S HN 0.462 nan 8.310 nan 0.000 0.529 168 S N 1.239 116.901 115.700 -0.063 0.000 2.565 168 S HA 0.595 5.066 4.470 0.001 0.000 0.274 168 S C 0.830 175.336 174.600 -0.156 0.000 1.309 168 S CA 0.591 58.734 58.200 -0.094 0.000 1.043 168 S CB 0.066 63.225 63.200 -0.068 0.000 0.939 168 S HN 1.468 nan 8.310 nan 0.000 0.504 172 H N 1.549 120.525 119.070 -0.158 0.000 2.609 172 H HA 0.692 5.249 4.556 0.001 0.000 0.344 172 H C -0.858 174.239 175.328 -0.385 0.000 1.040 172 H CA -0.396 55.451 56.048 -0.335 0.000 1.216 172 H CB 2.388 31.891 29.762 -0.431 0.000 1.529 172 H HN 0.618 nan 8.280 nan 0.000 0.519 173 T N 4.690 119.070 114.554 -0.290 0.000 2.847 173 T HA 0.362 4.713 4.350 0.001 0.000 0.291 173 T C -0.174 174.412 174.700 -0.190 0.000 0.998 173 T CA -0.535 61.492 62.100 -0.121 0.000 0.967 173 T CB 0.348 69.247 68.868 0.052 0.000 0.954 173 T HN 0.170 nan 8.240 nan 0.000 0.441 174 F N 3.115 123.133 119.950 0.114 0.000 2.378 174 F HA 0.507 5.034 4.527 0.001 0.000 0.325 174 F C -1.791 174.060 175.800 0.084 0.000 1.097 174 F CA -2.538 55.515 58.000 0.088 0.000 1.079 174 F CB 0.176 39.224 39.000 0.081 0.000 1.240 174 F HN 0.310 nan 8.300 nan 0.000 0.519 175 P HA 0.158 nan 4.420 nan 0.000 0.267 175 P C -0.991 176.425 177.300 0.192 0.000 1.200 175 P CA -0.304 62.898 63.100 0.168 0.000 0.772 175 P CB 0.394 32.175 31.700 0.136 0.000 0.855 176 A N 2.594 125.515 122.820 0.167 0.000 2.425 176 A HA 0.464 4.785 4.320 0.001 0.000 0.249 176 A C 0.101 177.835 177.584 0.250 0.000 1.084 176 A CA -0.276 51.891 52.037 0.216 0.000 0.781 176 A CB -0.103 18.988 19.000 0.153 0.000 1.019 176 A HN 0.463 nan 8.150 nan 0.000 0.490 177 V N 1.408 121.464 119.914 0.237 0.000 2.495 177 V HA 0.683 4.804 4.120 0.001 0.000 0.298 177 V C -0.287 175.871 176.094 0.107 0.000 1.031 177 V CA -1.091 61.312 62.300 0.172 0.000 0.871 177 V CB 1.098 32.977 31.823 0.093 0.000 0.988 177 V HN 0.801 nan 8.190 nan 0.000 0.432 178 L N 3.702 124.921 121.223 -0.006 0.000 2.417 178 L HA 0.671 5.011 4.340 0.001 0.000 0.268 178 L C -0.072 176.705 176.870 -0.155 0.000 1.158 178 L CA 0.683 55.352 54.840 -0.286 0.000 0.819 178 L CB 1.158 43.024 42.059 -0.322 0.000 1.112 178 L HN 1.100 nan 8.230 nan 0.000 0.458 179 Q N 2.883 122.574 119.800 -0.182 0.000 2.364 179 Q HA 0.526 4.867 4.340 0.001 0.000 0.257 179 Q C -0.536 175.395 176.000 -0.115 0.000 0.956 179 Q CA 0.115 55.852 55.803 -0.109 0.000 0.924 179 Q CB 1.383 30.084 28.738 -0.062 0.000 1.413 179 Q HN 1.015 nan 8.270 nan 0.000 0.418 184 L N 0.476 121.551 121.223 -0.247 0.000 2.445 184 L HA 0.465 4.806 4.340 0.001 0.000 0.262 184 L C -0.896 175.787 176.870 -0.312 0.000 0.974 184 L CA -0.975 53.749 54.840 -0.194 0.000 0.822 184 L CB 1.866 43.865 42.059 -0.101 0.000 1.339 184 L HN -0.164 nan 8.230 nan 0.000 0.409 185 Y N 0.570 120.700 120.300 -0.283 0.000 2.307 185 Y HA 0.514 5.065 4.550 0.001 0.000 0.324 185 Y C 0.414 176.096 175.900 -0.364 0.000 1.238 185 Y CA -0.101 57.719 58.100 -0.465 0.000 1.280 185 Y CB 1.747 39.620 38.460 -0.979 0.000 1.248 185 Y HN 0.384 nan 8.280 nan 0.000 0.508 186 T N 4.533 119.134 114.554 0.078 0.000 2.971 186 T HA 0.614 4.964 4.350 0.001 0.000 0.304 186 T C -1.372 173.471 174.700 0.237 0.000 1.038 186 T CA -0.752 61.453 62.100 0.175 0.000 1.007 186 T CB 1.130 70.068 68.868 0.116 0.000 1.055 186 T HN 0.450 nan 8.240 nan 0.000 0.451 187 L N -0.030 121.367 121.223 0.289 0.000 2.301 187 L HA 1.062 5.402 4.340 0.001 0.000 0.249 187 L C -0.388 176.617 176.870 0.225 0.000 1.069 187 L CA -1.096 53.895 54.840 0.251 0.000 0.865 187 L CB 1.246 43.467 42.059 0.271 0.000 1.467 187 L HN 0.722 nan 8.230 nan 0.000 0.419 188 S N -1.180 114.682 115.700 0.270 0.000 2.685 188 S HA 0.885 5.355 4.470 0.001 0.000 0.282 188 S C -0.787 174.087 174.600 0.457 0.000 1.159 188 S CA -0.369 58.000 58.200 0.282 0.000 0.833 188 S CB 1.242 64.548 63.200 0.177 0.000 1.151 188 S HN 1.154 nan 8.310 nan 0.000 0.485 189 S N 0.985 116.964 115.700 0.466 0.000 2.736 189 S HA 0.639 5.109 4.470 0.001 0.000 0.285 189 S C -0.623 174.305 174.600 0.548 0.000 1.163 189 S CA -0.385 58.152 58.200 0.562 0.000 1.025 189 S CB 0.930 64.489 63.200 0.598 0.000 1.030 189 S HN 1.292 nan 8.310 nan 0.000 0.486 190 S N 3.625 119.570 115.700 0.408 0.000 2.585 190 S HA 0.826 5.297 4.470 0.001 0.000 0.277 190 S C -0.439 174.003 174.600 -0.263 0.000 1.241 190 S CA -0.539 57.731 58.200 0.118 0.000 1.041 190 S CB 1.512 64.856 63.200 0.239 0.000 0.987 190 S HN 1.108 nan 8.310 nan 0.000 0.512 191 V N 2.312 121.876 119.914 -0.583 0.000 2.888 191 V HA 0.726 4.847 4.120 0.001 0.000 0.309 191 V C -1.097 174.701 176.094 -0.494 0.000 1.114 191 V CA -0.203 61.630 62.300 -0.778 0.000 0.940 191 V CB 2.366 33.259 31.823 -1.549 0.000 1.021 191 V HN 1.146 nan 8.190 nan 0.000 0.426 192 T N 5.896 120.237 114.554 -0.356 0.000 2.841 192 T HA 0.706 5.056 4.350 0.001 0.000 0.285 192 T C -0.565 174.023 174.700 -0.186 0.000 0.991 192 T CA -0.354 61.609 62.100 -0.229 0.000 0.966 192 T CB 1.365 70.147 68.868 -0.143 0.000 0.962 192 T HN 1.109 nan 8.240 nan 0.000 0.438 193 V N 0.974 120.802 119.914 -0.144 0.000 3.126 193 V HA 0.847 4.968 4.120 0.001 0.000 0.314 193 V C -3.072 173.010 176.094 -0.020 0.000 1.138 193 V CA -3.458 58.796 62.300 -0.076 0.000 1.034 193 V CB 1.609 33.398 31.823 -0.058 0.000 1.075 193 V HN 0.478 nan 8.190 nan 0.000 0.442 194 P HA 0.260 nan 4.420 nan 0.000 0.271 194 P C 0.781 178.122 177.300 0.069 0.000 1.216 194 P CA 0.062 63.178 63.100 0.028 0.000 0.771 194 P CB 0.897 32.611 31.700 0.025 0.000 0.864 195 S N 0.353 116.098 115.700 0.075 0.000 2.465 195 S HA -0.110 4.360 4.470 0.001 0.000 0.241 195 S C 1.069 175.725 174.600 0.093 0.000 1.000 195 S CA 0.658 58.926 58.200 0.114 0.000 0.964 195 S CB -0.989 62.267 63.200 0.093 0.000 0.763 195 S HN 0.675 nan 8.310 nan 0.000 0.512 199 W N 3.271 124.573 121.300 0.002 0.000 3.097 199 W HA 0.702 5.363 4.660 0.001 0.000 0.335 199 W C -2.919 173.605 176.519 0.008 0.000 1.114 199 W CA -1.682 55.668 57.345 0.008 0.000 1.231 199 W CB 2.043 31.506 29.460 0.006 0.000 1.388 199 W HN -0.044 nan 8.180 nan 0.000 0.485 203 Q N 2.105 121.920 119.800 0.026 0.000 2.199 203 Q HA 0.626 4.967 4.340 0.001 0.000 0.232 203 Q C -0.067 176.011 176.000 0.130 0.000 0.969 203 Q CA -0.266 55.576 55.803 0.065 0.000 0.925 203 Q CB 0.922 29.707 28.738 0.080 0.000 1.198 203 Q HN 0.544 nan 8.270 nan 0.000 0.494 204 T N -2.283 112.352 114.554 0.135 0.000 2.913 204 T HA 0.550 4.901 4.350 0.001 0.000 0.287 204 T C -0.499 174.350 174.700 0.249 0.000 1.008 204 T CA -0.677 61.540 62.100 0.195 0.000 1.067 204 T CB 0.654 69.601 68.868 0.131 0.000 0.996 204 T HN 0.259 nan 8.240 nan 0.000 0.513 205 V N 3.671 123.777 119.914 0.320 0.000 2.447 205 V HA 0.457 4.578 4.120 0.001 0.000 0.292 205 V C 0.237 176.484 176.094 0.256 0.000 1.021 205 V CA -0.740 61.717 62.300 0.260 0.000 0.850 205 V CB 1.371 33.295 31.823 0.169 0.000 1.005 205 V HN 1.204 nan 8.190 nan 0.000 0.426 209 N N 2.171 120.612 118.700 -0.432 0.000 2.443 209 N HA 0.645 5.386 4.740 0.001 0.000 0.269 209 N C -1.064 174.292 175.510 -0.258 0.000 0.985 209 N CA -0.589 52.306 53.050 -0.259 0.000 0.921 209 N CB 2.181 40.563 38.487 -0.176 0.000 1.195 209 N HN 0.664 nan 8.380 nan 0.000 0.492 210 V N 1.415 121.204 119.914 -0.209 0.000 2.409 210 V HA 0.773 4.893 4.120 0.001 0.000 0.291 210 V C -0.356 175.651 176.094 -0.146 0.000 1.020 210 V CA -0.662 61.518 62.300 -0.200 0.000 0.848 210 V CB 1.203 32.898 31.823 -0.214 0.000 0.990 210 V HN 0.809 nan 8.190 nan 0.000 0.430 211 A N 3.629 126.370 122.820 -0.131 0.000 2.342 211 A HA 0.731 5.052 4.320 0.001 0.000 0.323 211 A C -0.569 176.983 177.584 -0.053 0.000 1.125 211 A CA -0.460 51.526 52.037 -0.085 0.000 0.785 211 A CB 0.792 19.744 19.000 -0.080 0.000 1.221 211 A HN 0.971 nan 8.150 nan 0.000 0.463 212 H N 4.238 123.217 119.070 -0.150 0.000 2.761 212 H HA 0.262 4.818 4.556 0.001 0.000 0.263 212 H C -2.383 172.893 175.328 -0.086 0.000 1.292 212 H CA -1.702 54.253 56.048 -0.155 0.000 1.540 212 H CB 1.601 31.258 29.762 -0.175 0.000 1.569 212 H HN 0.398 nan 8.280 nan 0.000 0.510 213 P HA -0.137 nan 4.420 nan 0.000 0.214 213 P C 1.482 178.614 177.300 -0.279 0.000 1.163 213 P CA 1.872 64.847 63.100 -0.207 0.000 0.883 213 P CB 0.101 31.708 31.700 -0.155 0.000 0.788 214 A N -0.335 122.224 122.820 -0.434 0.000 2.204 214 A HA -0.172 4.149 4.320 0.001 0.000 0.220 214 A C 1.882 179.339 177.584 -0.212 0.000 1.165 214 A CA 2.196 54.041 52.037 -0.320 0.000 0.671 214 A CB -1.268 17.555 19.000 -0.295 0.000 0.792 214 A HN 0.396 nan 8.150 nan 0.000 0.473 215 S N -3.786 111.781 115.700 -0.223 0.000 2.733 215 S HA 0.358 4.828 4.470 0.001 0.000 0.247 215 S C 0.490 175.085 174.600 -0.007 0.000 1.043 215 S CA 0.690 58.883 58.200 -0.011 0.000 1.066 215 S CB 0.010 63.306 63.200 0.159 0.000 1.045 215 S HN 0.728 nan 8.310 nan 0.000 0.586 216 S N 1.461 117.127 115.700 -0.058 0.000 3.748 216 S HA -0.124 4.346 4.470 0.001 0.000 0.329 216 S C 0.254 174.845 174.600 -0.014 0.000 1.104 216 S CA 0.924 59.101 58.200 -0.038 0.000 0.954 216 S CB -2.246 60.938 63.200 -0.027 0.000 0.910 216 S HN 1.213 nan 8.310 nan 0.000 0.494 217 T N -1.274 113.281 114.554 0.002 0.000 2.942 217 T HA 0.788 5.139 4.350 0.001 0.000 0.289 217 T C -0.857 173.837 174.700 -0.009 0.000 1.044 217 T CA -0.762 61.345 62.100 0.011 0.000 1.023 217 T CB 2.136 71.031 68.868 0.045 0.000 1.123 217 T HN 0.242 nan 8.240 nan 0.000 0.512 218 K N 1.293 121.678 120.400 -0.024 0.000 2.565 218 K HA 0.584 4.904 4.320 0.001 0.000 0.251 218 K C -1.758 174.809 176.600 -0.055 0.000 0.956 218 K CA -0.818 55.441 56.287 -0.046 0.000 0.809 218 K CB 2.721 35.195 32.500 -0.044 0.000 1.267 218 K HN 0.526 nan 8.250 nan 0.000 0.438 219 V N 2.195 122.062 119.914 -0.080 0.000 2.540 219 V HA 0.361 4.481 4.120 0.001 0.000 0.302 219 V C -0.774 175.261 176.094 -0.098 0.000 1.035 219 V CA -0.887 61.362 62.300 -0.086 0.000 0.873 219 V CB 1.951 33.709 31.823 -0.108 0.000 0.992 219 V HN 0.686 nan 8.190 nan 0.000 0.428 220 D N 3.330 123.685 120.400 -0.075 0.000 2.278 220 D HA 0.535 5.176 4.640 0.001 0.000 0.245 220 D C -0.520 175.744 176.300 -0.059 0.000 1.052 220 D CA -0.538 53.418 54.000 -0.074 0.000 0.834 220 D CB 2.430 43.203 40.800 -0.046 0.000 1.194 220 D HN 0.374 nan 8.370 nan 0.000 0.481 221 K N 1.824 122.182 120.400 -0.069 0.000 2.579 221 K HA 0.184 4.504 4.320 0.001 0.000 0.250 221 K C -0.814 175.792 176.600 0.011 0.000 0.952 221 K CA -0.739 55.530 56.287 -0.029 0.000 0.857 221 K CB 1.130 33.601 32.500 -0.048 0.000 1.123 221 K HN 0.153 nan 8.250 nan 0.000 0.433 222 K N 6.224 126.657 120.400 0.055 0.000 2.339 222 K HA 0.181 4.501 4.320 0.001 0.000 0.286 222 K C 0.084 176.781 176.600 0.162 0.000 1.050 222 K CA -0.538 55.816 56.287 0.111 0.000 0.956 222 K CB 0.435 32.999 32.500 0.107 0.000 0.990 222 K HN 0.485 nan 8.250 nan 0.000 0.475 227 P HA 0.473 nan 4.420 nan 0.000 0.272 227 P C -0.183 177.206 177.300 0.149 0.000 1.223 227 P CA -0.231 62.995 63.100 0.210 0.000 0.784 227 P CB 0.546 32.190 31.700 -0.093 0.000 0.923 228 R N 0.000 120.591 120.500 0.152 0.000 2.786 228 R HA 0.000 4.340 4.340 0.001 0.000 0.208 228 R CA 0.000 56.159 56.100 0.098 0.000 0.921 228 R CB 0.000 30.356 30.300 0.094 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535