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 1igi_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL VKPGASVRMS cKSSGYIFTD FYMNWVRQSH GKSLDYIGYI DATA SEQUENCE PYSGVTGYNQ KFKGKATLTV DKSSSTAYME LTSEDSAVYY cAGSSGNKMD DATA SEQUENCE YWGHGASVTV SSAKTTAPSV YPLAPVCGDX XTTGSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEP 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 0.000 175.918 176.094 -0.293 0.000 1.182 2 V CA 0.000 62.020 62.300 -0.467 0.000 1.235 2 V CB 0.000 31.098 31.823 -1.209 0.000 1.184 3 Q N 3.801 123.500 119.800 -0.167 0.000 2.359 3 Q HA 0.905 5.245 4.340 -0.000 0.000 0.274 3 Q C -1.540 174.431 176.000 -0.049 0.000 1.074 3 Q CA -0.481 55.280 55.803 -0.070 0.000 0.810 3 Q CB 2.992 31.710 28.738 -0.033 0.000 1.342 3 Q HN 0.703 nan 8.270 nan 0.000 0.427 4 L N 1.315 122.522 121.223 -0.028 0.000 2.409 4 L HA 0.512 4.852 4.340 -0.000 0.000 0.272 4 L C -0.843 175.978 176.870 -0.082 0.000 0.980 4 L CA -0.501 54.303 54.840 -0.060 0.000 0.826 4 L CB 2.092 44.095 42.059 -0.093 0.000 1.268 4 L HN 0.505 nan 8.230 nan 0.000 0.407 5 Q N 3.544 123.302 119.800 -0.069 0.000 2.307 5 Q HA 0.502 4.842 4.340 -0.000 0.000 0.262 5 Q C -1.470 174.467 176.000 -0.104 0.000 0.961 5 Q CA -0.631 55.164 55.803 -0.014 0.000 0.882 5 Q CB 1.667 30.443 28.738 0.062 0.000 1.264 5 Q HN 0.639 nan 8.270 nan 0.000 0.446 6 Q N 1.714 121.396 119.800 -0.196 0.000 2.337 6 Q HA 0.335 4.675 4.340 -0.000 0.000 0.266 6 Q C -0.715 175.386 176.000 0.168 0.000 1.023 6 Q CA -0.764 55.005 55.803 -0.058 0.000 0.829 6 Q CB 2.215 30.859 28.738 -0.156 0.000 1.306 6 Q HN 0.802 nan 8.270 nan 0.000 0.449 7 S N 0.679 116.464 115.700 0.142 0.000 2.525 7 S HA 0.314 4.784 4.470 -0.000 0.000 0.285 7 S C 0.455 175.148 174.600 0.154 0.000 1.283 7 S CA -0.450 57.837 58.200 0.145 0.000 1.072 7 S CB 0.640 63.914 63.200 0.124 0.000 0.867 7 S HN 0.701 nan 8.310 nan 0.000 0.492 8 G N 2.187 111.071 108.800 0.141 0.000 2.532 8 G HA2 0.622 4.581 3.960 -0.000 0.000 0.291 8 G HA3 0.622 4.581 3.960 -0.000 0.000 0.291 8 G C -2.340 172.616 174.900 0.094 0.000 1.349 8 G CA -1.829 43.346 45.100 0.125 0.000 1.038 8 G HN 0.667 nan 8.290 nan 0.000 0.518 9 P HA 0.107 nan 4.420 nan 0.000 0.266 9 P C -0.776 176.572 177.300 0.080 0.000 1.186 9 P CA 0.557 63.707 63.100 0.084 0.000 0.767 9 P CB 0.971 32.715 31.700 0.073 0.000 0.820 10 E N 1.540 121.795 120.200 0.091 0.000 2.369 10 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 10 E C -0.635 176.036 176.600 0.118 0.000 0.909 10 E CA -0.875 55.576 56.400 0.087 0.000 0.775 10 E CB 2.050 31.788 29.700 0.063 0.000 1.270 10 E HN 0.394 nan 8.360 nan 0.000 0.445 11 L N 1.506 122.806 121.223 0.128 0.000 2.388 11 L HA 0.372 4.712 4.340 -0.000 0.000 0.267 11 L C -0.149 176.803 176.870 0.135 0.000 0.995 11 L CA -1.019 53.933 54.840 0.186 0.000 0.864 11 L CB 1.296 43.509 42.059 0.256 0.000 1.216 11 L HN 0.240 nan 8.230 nan 0.000 0.430 12 V N -0.504 119.474 119.914 0.107 0.000 2.612 12 V HA 0.606 4.725 4.120 -0.000 0.000 0.301 12 V C 0.064 176.182 176.094 0.039 0.000 1.046 12 V CA -0.902 61.434 62.300 0.059 0.000 0.946 12 V CB 1.807 33.652 31.823 0.037 0.000 1.003 12 V HN 0.527 nan 8.190 nan 0.000 0.459 13 K N 3.515 123.925 120.400 0.017 0.000 2.126 13 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 13 K C -2.661 173.932 176.600 -0.013 0.000 1.007 13 K CA -2.151 54.131 56.287 -0.009 0.000 0.928 13 K CB 0.634 33.129 32.500 -0.008 0.000 1.013 13 K HN 0.559 nan 8.250 nan 0.000 0.473 14 P HA 0.054 nan 4.420 nan 0.000 0.265 14 P C -0.429 176.859 177.300 -0.019 0.000 1.193 14 P CA 0.897 63.983 63.100 -0.023 0.000 0.765 14 P CB 0.581 32.259 31.700 -0.036 0.000 0.823 15 G N 1.814 110.605 108.800 -0.015 0.000 2.273 15 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.280 15 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.280 15 G C 0.305 175.196 174.900 -0.016 0.000 1.047 15 G CA 0.133 45.224 45.100 -0.015 0.000 0.869 15 G HN 0.798 nan 8.290 nan 0.000 0.502 16 A N -0.988 121.824 122.820 -0.015 0.000 2.414 16 A HA 1.023 5.343 4.320 -0.000 0.000 0.278 16 A C 0.394 177.964 177.584 -0.023 0.000 1.228 16 A CA 0.451 52.478 52.037 -0.017 0.000 0.857 16 A CB 1.354 20.347 19.000 -0.011 0.000 1.389 16 A HN 1.850 nan 8.150 nan 0.000 0.452 17 S N -1.432 114.250 115.700 -0.030 0.000 2.599 17 S HA 0.751 5.221 4.470 -0.000 0.000 0.294 17 S C -1.074 173.495 174.600 -0.051 0.000 1.094 17 S CA -0.608 57.564 58.200 -0.046 0.000 0.931 17 S CB 1.337 64.506 63.200 -0.051 0.000 1.093 17 S HN 1.909 nan 8.310 nan 0.000 0.488 18 V N 1.245 121.112 119.914 -0.078 0.000 2.760 18 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 18 V C -0.950 175.077 176.094 -0.112 0.000 1.077 18 V CA -0.778 61.474 62.300 -0.080 0.000 0.910 18 V CB 1.887 33.660 31.823 -0.082 0.000 1.008 18 V HN 1.048 nan 8.190 nan 0.000 0.424 19 R N 6.523 126.977 120.500 -0.076 0.000 2.460 19 R HA 0.762 5.102 4.340 -0.000 0.000 0.303 19 R C -1.185 175.115 176.300 -0.000 0.000 0.968 19 R CA -0.671 55.392 56.100 -0.061 0.000 0.889 19 R CB 1.593 31.854 30.300 -0.066 0.000 1.123 19 R HN 0.828 nan 8.270 nan 0.000 0.455 20 M N 2.467 122.079 119.600 0.019 0.000 2.393 20 M HA 0.261 4.741 4.480 -0.000 0.000 0.299 20 M C -0.571 175.863 176.300 0.224 0.000 1.103 20 M CA -0.877 54.459 55.300 0.059 0.000 0.910 20 M CB 2.401 34.924 32.600 -0.129 0.000 1.659 20 M HN 0.657 nan 8.290 nan 0.000 0.445 21 S N 0.867 116.702 115.700 0.225 0.000 2.621 21 S HA 0.784 5.254 4.470 -0.000 0.000 0.302 21 S C -0.879 173.776 174.600 0.092 0.000 1.093 21 S CA -0.758 57.465 58.200 0.038 0.000 1.017 21 S CB 2.210 65.418 63.200 0.014 0.000 1.077 21 S HN 0.916 nan 8.310 nan 0.000 0.517 22 c N 2.262 120.820 118.600 -0.069 0.000 2.727 22 c HA 0.623 5.193 4.570 -0.000 0.000 0.369 22 c C -0.842 173.160 174.090 -0.146 0.000 1.067 22 c CA -0.509 55.745 56.329 -0.124 0.000 1.273 22 c CB 0.187 42.534 42.510 -0.272 0.000 1.778 22 c HN 1.108 nan 8.230 nan 0.000 0.467 23 K N 3.895 124.232 120.400 -0.105 0.000 2.213 23 K HA 0.612 4.932 4.320 -0.000 0.000 0.270 23 K C -0.177 176.391 176.600 -0.054 0.000 1.002 23 K CA 0.025 56.267 56.287 -0.074 0.000 0.868 23 K CB 1.354 33.826 32.500 -0.046 0.000 1.093 23 K HN 0.693 nan 8.250 nan 0.000 0.454 24 S N 2.069 117.749 115.700 -0.033 0.000 2.578 24 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 24 S C -1.089 173.480 174.600 -0.050 0.000 1.195 24 S CA -0.397 57.800 58.200 -0.006 0.000 1.050 24 S CB 0.972 64.222 63.200 0.083 0.000 1.012 24 S HN 0.609 nan 8.310 nan 0.000 0.511 25 S N 1.335 116.991 115.700 -0.073 0.000 2.537 25 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 25 S C -0.008 174.531 174.600 -0.101 0.000 1.142 25 S CA -0.142 58.011 58.200 -0.077 0.000 0.870 25 S CB 1.502 64.675 63.200 -0.046 0.000 1.112 25 S HN 1.632 nan 8.310 nan 0.000 0.466 26 G N 1.194 109.946 108.800 -0.081 0.000 2.372 26 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.297 26 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.297 26 G C -0.516 174.364 174.900 -0.033 0.000 1.005 26 G CA 0.524 45.590 45.100 -0.058 0.000 1.173 26 G HN 1.028 nan 8.290 nan 0.000 0.511 27 Y N -0.557 119.577 120.300 -0.278 0.000 2.988 27 Y HA 0.371 4.921 4.550 -0.000 0.000 0.241 27 Y C -0.072 175.602 175.900 -0.376 0.000 0.904 27 Y CA -1.651 56.241 58.100 -0.347 0.000 1.146 27 Y CB -0.036 38.088 38.460 -0.560 0.000 1.178 27 Y HN 0.299 nan 8.280 nan 0.000 0.584 28 I N 2.795 123.223 120.570 -0.237 0.000 2.304 28 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 28 I C -0.810 175.256 176.117 -0.084 0.000 1.018 28 I CA -0.467 60.684 61.300 -0.249 0.000 1.260 28 I CB 0.385 38.350 38.000 -0.059 0.000 1.390 28 I HN 0.309 nan 8.210 nan 0.000 0.475 29 F N 3.128 122.908 119.950 -0.284 0.000 2.174 29 F HA -0.193 4.333 4.527 -0.000 0.000 0.496 29 F C -0.012 175.545 175.800 -0.404 0.000 1.258 29 F CA 0.165 58.013 58.000 -0.253 0.000 1.597 29 F CB -1.253 37.657 39.000 -0.150 0.000 2.532 29 F HN 0.572 nan 8.300 nan 0.000 0.732 30 T N 1.296 115.615 114.554 -0.392 0.000 2.770 30 T HA 0.417 4.767 4.350 -0.000 0.000 0.323 30 T C -1.641 172.889 174.700 -0.285 0.000 1.683 30 T CA -1.285 60.580 62.100 -0.392 0.000 1.024 30 T CB 2.085 70.522 68.868 -0.719 0.000 1.557 30 T HN 0.140 nan 8.240 nan 0.000 0.494 31 D N 1.293 121.601 120.400 -0.154 0.000 2.461 31 D HA 0.644 5.283 4.640 -0.000 0.000 0.240 31 D C -1.048 175.350 176.300 0.163 0.000 1.094 31 D CA -0.183 53.745 54.000 -0.120 0.000 0.868 31 D CB 0.680 41.341 40.800 -0.231 0.000 1.062 31 D HN 0.397 nan 8.370 nan 0.000 0.530 32 F N 2.215 122.160 119.950 -0.008 0.000 2.629 32 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 32 F C -2.093 173.767 175.800 0.099 0.000 1.081 32 F CA -1.066 57.033 58.000 0.166 0.000 0.954 32 F CB 0.993 40.128 39.000 0.226 0.000 1.337 32 F HN 0.108 nan 8.300 nan 0.000 0.474 33 Y N 2.414 122.491 120.300 -0.372 0.000 2.545 33 Y HA 0.622 5.172 4.550 -0.000 0.000 0.348 33 Y C -0.392 175.189 175.900 -0.531 0.000 1.002 33 Y CA -1.130 56.808 58.100 -0.270 0.000 1.039 33 Y CB 2.339 40.723 38.460 -0.127 0.000 1.271 33 Y HN 0.566 nan 8.280 nan 0.000 0.467 34 M N 2.576 122.070 119.600 -0.177 0.000 2.209 34 M HA 0.368 4.848 4.480 -0.000 0.000 0.355 34 M C -1.170 175.015 176.300 -0.192 0.000 1.171 34 M CA -0.290 54.834 55.300 -0.294 0.000 1.069 34 M CB 0.882 33.343 32.600 -0.231 0.000 1.622 34 M HN 0.685 nan 8.290 nan 0.000 0.459 35 N N 1.867 120.357 118.700 -0.351 0.000 2.319 35 N HA 0.589 5.329 4.740 -0.000 0.000 0.305 35 N C -1.947 173.287 175.510 -0.460 0.000 1.103 35 N CA -0.485 52.415 53.050 -0.251 0.000 0.815 35 N CB 1.375 39.763 38.487 -0.167 0.000 1.288 35 N HN 0.453 nan 8.380 nan 0.000 0.493 36 W N 0.811 121.918 121.300 -0.321 0.000 2.739 36 W HA 0.648 5.308 4.660 -0.000 0.000 0.331 36 W C -1.139 175.170 176.519 -0.350 0.000 1.049 36 W CA -0.712 56.482 57.345 -0.253 0.000 1.234 36 W CB 1.470 30.797 29.460 -0.222 0.000 1.404 36 W HN 0.032 nan 8.180 nan 0.000 0.477 37 V N 3.907 123.898 119.914 0.127 0.000 2.525 37 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 37 V C -0.161 176.073 176.094 0.233 0.000 1.034 37 V CA -1.249 61.137 62.300 0.143 0.000 0.863 37 V CB 1.523 33.517 31.823 0.285 0.000 0.999 37 V HN 0.528 nan 8.190 nan 0.000 0.423 38 R N 3.380 123.931 120.500 0.085 0.000 2.349 38 R HA 0.488 4.828 4.340 -0.000 0.000 0.299 38 R C -0.421 175.897 176.300 0.031 0.000 1.027 38 R CA -0.428 55.642 56.100 -0.050 0.000 0.958 38 R CB 1.181 31.385 30.300 -0.160 0.000 1.047 38 R HN 0.811 nan 8.270 nan 0.000 0.468 39 Q N 2.726 122.517 119.800 -0.015 0.000 2.413 39 Q HA 0.184 4.524 4.340 -0.000 0.000 0.258 39 Q C -0.283 175.646 176.000 -0.119 0.000 1.037 39 Q CA -0.389 55.441 55.803 0.045 0.000 0.764 39 Q CB 1.602 30.465 28.738 0.209 0.000 1.217 39 Q HN 0.782 nan 8.270 nan 0.000 0.490 40 S N 2.603 118.238 115.700 -0.108 0.000 2.353 40 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 40 S C -0.352 173.993 174.600 -0.425 0.000 1.035 40 S CA 1.274 59.340 58.200 -0.224 0.000 1.025 40 S CB -0.109 63.056 63.200 -0.058 0.000 0.902 40 S HN 0.760 nan 8.310 nan 0.000 0.440 41 H N -2.437 116.657 119.070 0.041 0.000 3.218 41 H HA 0.408 4.964 4.556 -0.000 0.000 0.300 41 H C 0.528 175.884 175.328 0.047 0.000 1.304 41 H CA -0.122 55.953 56.048 0.044 0.000 1.562 41 H CB 0.704 30.492 29.762 0.043 0.000 2.216 41 H HN 0.312 nan 8.280 nan 0.000 0.371 42 G N 2.982 111.875 108.800 0.156 0.000 4.825 42 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.224 42 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.224 42 G C 1.045 175.986 174.900 0.069 0.000 1.356 42 G CA 1.243 46.407 45.100 0.106 0.000 0.966 42 G HN 0.633 nan 8.290 nan 0.000 0.690 43 K N 0.105 120.544 120.400 0.064 0.000 2.440 43 K HA 0.486 4.806 4.320 -0.000 0.000 0.207 43 K C 0.605 177.232 176.600 0.045 0.000 1.112 43 K CA 0.773 57.086 56.287 0.042 0.000 1.036 43 K CB 0.809 33.329 32.500 0.035 0.000 0.935 43 K HN 0.651 nan 8.250 nan 0.000 0.564 44 S N 2.084 117.817 115.700 0.055 0.000 2.430 44 S HA 0.453 4.923 4.470 -0.000 0.000 0.289 44 S C -0.162 174.482 174.600 0.074 0.000 1.143 44 S CA -0.865 57.372 58.200 0.062 0.000 1.067 44 S CB 0.756 63.994 63.200 0.064 0.000 0.964 44 S HN 0.167 nan 8.310 nan 0.000 0.485 45 L N 2.991 124.269 121.223 0.092 0.000 2.295 45 L HA 0.555 4.894 4.340 -0.000 0.000 0.285 45 L C -0.938 176.034 176.870 0.169 0.000 1.035 45 L CA -0.697 54.223 54.840 0.133 0.000 0.806 45 L CB 1.271 43.412 42.059 0.137 0.000 1.214 45 L HN 0.611 nan 8.230 nan 0.000 0.426 46 D N 1.436 121.957 120.400 0.203 0.000 2.593 46 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 46 D C -0.976 175.483 176.300 0.264 0.000 1.140 46 D CA -0.341 53.822 54.000 0.272 0.000 0.855 46 D CB 1.479 42.502 40.800 0.371 0.000 1.267 46 D HN 0.235 nan 8.370 nan 0.000 0.532 47 Y N 2.597 123.000 120.300 0.172 0.000 2.436 47 Y HA 0.219 4.769 4.550 -0.000 0.000 0.336 47 Y C 0.588 176.542 175.900 0.091 0.000 1.049 47 Y CA 0.185 58.359 58.100 0.124 0.000 1.294 47 Y CB 0.392 38.924 38.460 0.120 0.000 1.179 47 Y HN 0.513 nan 8.280 nan 0.000 0.520 48 I N 4.209 124.462 120.570 -0.528 0.000 2.494 48 I HA 0.219 4.389 4.170 -0.000 0.000 0.250 48 I C 1.245 177.172 176.117 -0.316 0.000 1.112 48 I CA 0.932 61.905 61.300 -0.546 0.000 1.438 48 I CB -0.118 37.484 38.000 -0.664 0.000 1.111 48 I HN 0.784 nan 8.210 nan 0.000 0.431 49 G N -0.272 108.176 108.800 -0.586 0.000 2.313 49 G HA2 0.359 4.319 3.960 -0.000 0.000 0.296 49 G HA3 0.359 4.319 3.960 -0.000 0.000 0.296 49 G C -2.000 172.796 174.900 -0.173 0.000 1.356 49 G CA -0.576 44.339 45.100 -0.308 0.000 0.833 49 G HN 0.111 nan 8.290 nan 0.000 0.552 50 Y N -1.366 118.902 120.300 -0.055 0.000 2.581 50 Y HA 0.903 5.453 4.550 -0.000 0.000 0.345 50 Y C -0.259 175.666 175.900 0.042 0.000 1.036 50 Y CA -1.252 56.878 58.100 0.050 0.000 1.042 50 Y CB 1.788 40.322 38.460 0.123 0.000 1.289 50 Y HN 0.909 nan 8.280 nan 0.000 0.471 51 I N 0.698 121.430 120.570 0.271 0.000 3.627 51 I HA 0.552 4.722 4.170 -0.000 0.000 0.303 51 I C -2.326 173.860 176.117 0.115 0.000 1.209 51 I CA -2.152 59.247 61.300 0.165 0.000 1.132 51 I CB 2.755 40.787 38.000 0.053 0.000 1.290 51 I HN 0.529 nan 8.210 nan 0.000 0.437 52 P HA 0.067 nan 4.420 nan 0.000 0.411 52 P C 0.658 177.974 177.300 0.025 0.000 1.133 52 P CA 0.318 63.428 63.100 0.016 0.000 1.549 52 P CB 0.974 32.702 31.700 0.047 0.000 1.380 53 Y N 3.067 123.296 120.300 -0.119 0.000 2.109 53 Y HA -0.140 4.410 4.550 -0.000 0.000 0.281 53 Y C 2.432 178.287 175.900 -0.075 0.000 1.113 53 Y CA 2.986 61.019 58.100 -0.113 0.000 1.098 53 Y CB -0.677 37.701 38.460 -0.137 0.000 0.996 53 Y HN -0.096 nan 8.280 nan 0.000 0.485 54 S N -1.510 114.309 115.700 0.199 0.000 2.456 54 S HA 0.299 4.769 4.470 -0.000 0.000 0.224 54 S C 1.720 176.350 174.600 0.049 0.000 1.035 54 S CA 0.454 58.720 58.200 0.109 0.000 0.940 54 S CB 0.163 63.502 63.200 0.231 0.000 0.799 54 S HN 1.027 nan 8.310 nan 0.000 0.508 55 G N 0.730 109.554 108.800 0.041 0.000 2.179 55 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.220 55 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.220 55 G C 0.010 174.952 174.900 0.071 0.000 0.990 55 G CA -0.223 44.903 45.100 0.044 0.000 0.646 55 G HN 0.696 nan 8.290 nan 0.000 0.517 56 V N 3.183 123.170 119.914 0.121 0.000 2.420 56 V HA 0.427 4.547 4.120 -0.000 0.000 0.274 56 V C 1.229 177.438 176.094 0.192 0.000 1.003 56 V CA 0.914 63.340 62.300 0.211 0.000 1.092 56 V CB -0.205 31.856 31.823 0.396 0.000 1.002 56 V HN 0.753 nan 8.190 nan 0.000 0.473 57 T N 1.913 116.466 114.554 -0.002 0.000 2.944 57 T HA 0.850 5.200 4.350 -0.000 0.000 0.284 57 T C 0.068 174.436 174.700 -0.553 0.000 1.010 57 T CA -0.333 61.572 62.100 -0.325 0.000 1.025 57 T CB 2.154 70.764 68.868 -0.430 0.000 1.079 57 T HN 1.008 nan 8.240 nan 0.000 0.516 58 G N 0.545 108.619 108.800 -1.210 0.000 2.728 58 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 58 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 58 G C -1.831 172.620 174.900 -0.748 0.000 1.398 58 G CA -0.817 43.720 45.100 -0.938 0.000 1.183 58 G HN 0.634 nan 8.290 nan 0.000 0.578 59 Y N 1.069 121.285 120.300 -0.140 0.000 2.496 59 Y HA 0.545 5.094 4.550 -0.000 0.000 0.331 59 Y C 0.602 176.585 175.900 0.138 0.000 1.140 59 Y CA -1.074 57.026 58.100 0.000 0.000 1.166 59 Y CB 1.588 40.055 38.460 0.012 0.000 1.249 59 Y HN 0.511 nan 8.280 nan 0.000 0.479 60 N N 1.109 120.039 118.700 0.384 0.000 2.488 60 N HA 0.029 4.768 4.740 -0.000 0.000 0.274 60 N C 0.110 175.806 175.510 0.310 0.000 1.111 60 N CA -0.170 53.103 53.050 0.372 0.000 0.974 60 N CB 1.459 40.229 38.487 0.472 0.000 1.089 60 N HN 0.603 nan 8.380 nan 0.000 0.465 61 Q N 2.480 122.403 119.800 0.205 0.000 2.364 61 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 61 Q C 0.876 176.915 176.000 0.064 0.000 0.970 61 Q CA 1.306 57.180 55.803 0.118 0.000 0.888 61 Q CB 0.071 28.861 28.738 0.086 0.000 0.951 61 Q HN 0.549 nan 8.270 nan 0.000 0.469 62 K N -0.923 119.514 120.400 0.062 0.000 2.217 62 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 62 K C 0.739 177.207 176.600 -0.221 0.000 1.051 62 K CA 0.797 57.019 56.287 -0.108 0.000 0.952 62 K CB 0.056 32.428 32.500 -0.214 0.000 0.736 62 K HN 0.171 nan 8.250 nan 0.000 0.453 63 F N 0.400 120.378 119.950 0.047 0.000 2.720 63 F HA 0.221 4.748 4.527 -0.000 0.000 0.301 63 F C 0.412 176.176 175.800 -0.060 0.000 1.103 63 F CA -0.431 57.584 58.000 0.025 0.000 1.291 63 F CB 0.338 39.385 39.000 0.078 0.000 1.086 63 F HN -0.286 nan 8.300 nan 0.000 0.592 64 K N 0.500 120.924 120.400 0.040 0.000 2.402 64 K HA 0.350 4.670 4.320 -0.000 0.000 0.285 64 K C 1.037 177.539 176.600 -0.164 0.000 1.054 64 K CA 1.091 57.241 56.287 -0.228 0.000 1.001 64 K CB -0.057 32.318 32.500 -0.207 0.000 0.946 64 K HN 0.381 nan 8.250 nan 0.000 0.473 65 G N 3.823 112.500 108.800 -0.204 0.000 2.424 65 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.207 65 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.207 65 G C 0.907 175.761 174.900 -0.075 0.000 1.061 65 G CA 0.282 45.306 45.100 -0.126 0.000 0.657 65 G HN 0.589 nan 8.290 nan 0.000 0.508 66 K N 1.873 122.258 120.400 -0.025 0.000 2.116 66 K HA 0.593 4.913 4.320 -0.000 0.000 0.203 66 K C 1.069 177.684 176.600 0.025 0.000 1.052 66 K CA 1.945 58.249 56.287 0.027 0.000 0.952 66 K CB -0.207 32.352 32.500 0.098 0.000 0.729 66 K HN 1.240 nan 8.250 nan 0.000 0.446 67 A N -0.035 122.802 122.820 0.028 0.000 2.343 67 A HA 0.583 4.903 4.320 -0.000 0.000 0.316 67 A C -1.106 176.462 177.584 -0.026 0.000 1.104 67 A CA -0.649 51.381 52.037 -0.012 0.000 0.768 67 A CB 1.506 20.522 19.000 0.028 0.000 1.213 67 A HN 0.151 nan 8.150 nan 0.000 0.456 68 T N 3.563 118.107 114.554 -0.016 0.000 2.809 68 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 68 T C -0.428 174.321 174.700 0.082 0.000 1.015 68 T CA -0.091 62.043 62.100 0.055 0.000 0.954 68 T CB 0.157 69.011 68.868 -0.022 0.000 0.950 68 T HN 0.468 nan 8.240 nan 0.000 0.450 69 L N 4.325 125.677 121.223 0.215 0.000 2.289 69 L HA 0.693 5.032 4.340 -0.000 0.000 0.285 69 L C 0.463 177.387 176.870 0.090 0.000 1.049 69 L CA -0.675 54.197 54.840 0.053 0.000 0.804 69 L CB 1.337 43.320 42.059 -0.127 0.000 1.195 69 L HN 0.693 nan 8.230 nan 0.000 0.428 70 T N 0.087 114.713 114.554 0.120 0.000 2.883 70 T HA 0.684 5.034 4.350 -0.000 0.000 0.301 70 T C -0.885 173.939 174.700 0.207 0.000 1.158 70 T CA -0.774 61.414 62.100 0.146 0.000 1.007 70 T CB 2.414 71.361 68.868 0.130 0.000 1.186 70 T HN 0.311 nan 8.240 nan 0.000 0.499 71 V N 0.436 120.450 119.914 0.167 0.000 3.012 71 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 71 V C -1.638 174.536 176.094 0.132 0.000 1.166 71 V CA -0.768 61.620 62.300 0.146 0.000 0.974 71 V CB 2.151 34.019 31.823 0.075 0.000 1.040 71 V HN 1.115 nan 8.190 nan 0.000 0.428 72 D N 4.656 125.133 120.400 0.130 0.000 2.473 72 D HA 0.315 4.955 4.640 -0.000 0.000 0.226 72 D C 0.864 177.188 176.300 0.040 0.000 1.089 72 D CA -0.366 53.694 54.000 0.100 0.000 0.883 72 D CB 1.381 42.273 40.800 0.153 0.000 1.029 72 D HN 0.607 nan 8.370 nan 0.000 0.517 73 K N 0.826 121.236 120.400 0.017 0.000 2.044 73 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 73 K C 1.893 178.478 176.600 -0.025 0.000 1.049 73 K CA 1.400 57.677 56.287 -0.017 0.000 0.927 73 K CB -0.055 32.419 32.500 -0.044 0.000 0.713 73 K HN 0.288 nan 8.250 nan 0.000 0.443 74 S N 0.731 116.424 115.700 -0.013 0.000 2.462 74 S HA -0.101 4.369 4.470 -0.000 0.000 0.243 74 S C 1.602 176.200 174.600 -0.003 0.000 1.003 74 S CA 1.470 59.664 58.200 -0.009 0.000 0.970 74 S CB -0.074 63.127 63.200 0.002 0.000 0.762 74 S HN 0.190 nan 8.310 nan 0.000 0.510 75 S N -0.397 115.304 115.700 0.002 0.000 2.604 75 S HA 0.302 4.772 4.470 -0.000 0.000 0.235 75 S C 0.296 174.885 174.600 -0.019 0.000 1.043 75 S CA -0.149 58.051 58.200 0.000 0.000 0.997 75 S CB 0.463 63.675 63.200 0.020 0.000 0.956 75 S HN 0.330 nan 8.310 nan 0.000 0.535 76 S N 2.034 117.720 115.700 -0.023 0.000 3.667 76 S HA -0.116 4.354 4.470 -0.000 0.000 0.405 76 S C -0.464 174.110 174.600 -0.043 0.000 0.913 76 S CA 0.575 58.758 58.200 -0.029 0.000 1.288 76 S CB -1.596 61.576 63.200 -0.047 0.000 0.905 76 S HN 0.573 nan 8.310 nan 0.000 0.550 77 T N 1.451 115.972 114.554 -0.055 0.000 2.892 77 T HA 0.667 5.017 4.350 -0.000 0.000 0.311 77 T C 0.237 174.795 174.700 -0.237 0.000 1.033 77 T CA 0.085 62.084 62.100 -0.168 0.000 0.991 77 T CB 1.600 70.359 68.868 -0.182 0.000 0.981 77 T HN 0.685 nan 8.240 nan 0.000 0.457 78 A N 3.176 125.875 122.820 -0.202 0.000 2.304 78 A HA 0.815 5.135 4.320 -0.000 0.000 0.271 78 A C -1.166 176.285 177.584 -0.221 0.000 1.091 78 A CA -0.344 51.664 52.037 -0.049 0.000 0.812 78 A CB 0.380 19.438 19.000 0.096 0.000 1.056 78 A HN 0.768 nan 8.150 nan 0.000 0.489 79 Y N -0.925 119.510 120.300 0.224 0.000 2.534 79 Y HA 0.597 5.147 4.550 -0.000 0.000 0.345 79 Y C -0.211 175.617 175.900 -0.119 0.000 1.031 79 Y CA -0.519 57.633 58.100 0.087 0.000 1.022 79 Y CB 2.404 40.873 38.460 0.017 0.000 1.292 79 Y HN 0.730 nan 8.280 nan 0.000 0.459 80 M N 2.785 122.260 119.600 -0.208 0.000 2.213 80 M HA 0.435 4.915 4.480 -0.000 0.000 0.286 80 M C -1.580 174.521 176.300 -0.332 0.000 1.008 80 M CA -0.234 54.734 55.300 -0.553 0.000 0.937 80 M CB 1.703 33.469 32.600 -1.391 0.000 1.600 80 M HN 0.831 nan 8.290 nan 0.000 0.450 81 E N 4.310 124.375 120.200 -0.224 0.000 2.235 81 E HA 0.833 5.183 4.350 -0.000 0.000 0.265 81 E C -1.844 174.650 176.600 -0.177 0.000 0.940 81 E CA -0.747 55.549 56.400 -0.173 0.000 0.819 81 E CB 1.894 31.523 29.700 -0.119 0.000 1.206 81 E HN 0.785 nan 8.360 nan 0.000 0.409 82 L N 1.873 123.096 121.223 -0.000 0.000 2.787 82 L HA 0.249 4.589 4.340 -0.000 0.000 0.260 82 L C -0.975 175.905 176.870 0.017 0.000 0.921 82 L CA -0.614 54.237 54.840 0.017 0.000 0.984 82 L CB 2.209 44.277 42.059 0.015 0.000 1.519 82 L HN 0.651 nan 8.230 nan 0.000 0.452 83 T N -2.701 111.871 114.554 0.029 0.000 2.950 83 T HA 0.312 4.662 4.350 -0.000 0.000 0.288 83 T C 1.123 175.843 174.700 0.035 0.000 1.035 83 T CA -0.163 61.949 62.100 0.020 0.000 1.028 83 T CB 1.733 70.611 68.868 0.016 0.000 1.109 83 T HN 0.620 nan 8.240 nan 0.000 0.514 84 S N 0.349 116.059 115.700 0.018 0.000 2.387 84 S HA -0.245 4.225 4.470 -0.000 0.000 0.230 84 S C 1.684 176.319 174.600 0.059 0.000 1.035 84 S CA 1.482 59.695 58.200 0.022 0.000 1.014 84 S CB -0.703 62.492 63.200 -0.009 0.000 0.836 84 S HN 0.785 nan 8.310 nan 0.000 0.466 85 E N 1.447 121.680 120.200 0.056 0.000 2.118 85 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 85 E C 1.307 177.967 176.600 0.099 0.000 0.992 85 E CA 1.293 57.737 56.400 0.074 0.000 0.804 85 E CB -0.214 29.515 29.700 0.048 0.000 0.741 85 E HN 0.497 nan 8.360 nan 0.000 0.458 86 D N 0.041 120.507 120.400 0.111 0.000 2.378 86 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 86 D C -0.251 176.169 176.300 0.200 0.000 1.012 86 D CA 0.340 54.443 54.000 0.170 0.000 0.905 86 D CB 0.050 40.959 40.800 0.181 0.000 0.895 86 D HN -0.019 nan 8.370 nan 0.000 0.532 87 S N 0.964 116.760 115.700 0.159 0.000 3.024 87 S HA 0.375 4.845 4.470 -0.000 0.000 0.316 87 S C 0.311 174.970 174.600 0.099 0.000 1.197 87 S CA -0.452 57.856 58.200 0.180 0.000 1.097 87 S CB 0.591 63.904 63.200 0.188 0.000 1.471 87 S HN 0.236 nan 8.310 nan 0.000 0.543 88 A N 3.008 125.836 122.820 0.014 0.000 2.475 88 A HA 0.847 5.166 4.320 -0.000 0.000 0.281 88 A C -0.530 176.932 177.584 -0.203 0.000 1.263 88 A CA -0.706 51.171 52.037 -0.267 0.000 0.776 88 A CB 0.822 19.517 19.000 -0.508 0.000 1.347 88 A HN 0.411 nan 8.150 nan 0.000 0.443 89 V N 0.110 119.865 119.914 -0.265 0.000 2.567 89 V HA 0.454 4.574 4.120 -0.000 0.000 0.289 89 V C -1.331 174.560 176.094 -0.339 0.000 1.049 89 V CA 0.110 62.294 62.300 -0.194 0.000 0.969 89 V CB 0.849 32.545 31.823 -0.212 0.000 0.995 89 V HN 0.654 nan 8.190 nan 0.000 0.471 90 Y N 3.408 123.609 120.300 -0.165 0.000 2.373 90 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 90 Y C -0.550 175.324 175.900 -0.043 0.000 0.979 90 Y CA -0.643 57.456 58.100 -0.001 0.000 1.080 90 Y CB 1.541 40.047 38.460 0.077 0.000 1.190 90 Y HN 0.509 nan 8.280 nan 0.000 0.446 91 Y N 1.248 121.757 120.300 0.348 0.000 2.496 91 Y HA 0.594 5.144 4.550 -0.000 0.000 0.331 91 Y C -0.046 175.868 175.900 0.024 0.000 1.140 91 Y CA -0.916 57.321 58.100 0.229 0.000 1.166 91 Y CB 1.638 40.321 38.460 0.371 0.000 1.249 91 Y HN 0.629 nan 8.280 nan 0.000 0.479 92 c N 2.361 120.884 118.600 -0.130 0.000 2.455 92 c HA 0.973 5.543 4.570 -0.000 0.000 0.320 92 c C -0.636 173.173 174.090 -0.468 0.000 1.226 92 c CA -0.235 55.652 56.329 -0.735 0.000 1.569 92 c CB -0.559 41.366 42.510 -0.974 0.000 2.200 92 c HN 0.921 nan 8.230 nan 0.000 0.491 93 A N 3.512 125.970 122.820 -0.605 0.000 2.606 93 A HA 0.895 5.214 4.320 -0.000 0.000 0.293 93 A C -0.546 176.720 177.584 -0.530 0.000 1.082 93 A CA 0.018 51.684 52.037 -0.618 0.000 0.685 93 A CB 1.087 19.298 19.000 -1.315 0.000 1.284 93 A HN 1.634 nan 8.150 nan 0.000 0.408 94 G N 0.276 108.855 108.800 -0.369 0.000 2.448 94 G HA2 0.628 4.587 3.960 -0.000 0.000 0.324 94 G HA3 0.628 4.587 3.960 -0.000 0.000 0.324 94 G C -0.127 174.544 174.900 -0.380 0.000 1.203 94 G CA 0.259 45.051 45.100 -0.513 0.000 0.954 94 G HN 1.592 nan 8.290 nan 0.000 0.480 95 S N -0.280 115.156 115.700 -0.440 0.000 2.638 95 S HA 0.788 5.257 4.470 -0.000 0.000 0.298 95 S C -0.221 174.385 174.600 0.010 0.000 1.111 95 S CA -0.707 57.357 58.200 -0.226 0.000 1.027 95 S CB 2.087 65.159 63.200 -0.212 0.000 1.064 95 S HN 0.480 nan 8.310 nan 0.000 0.525 96 S N 1.391 117.163 115.700 0.119 0.000 2.389 96 S HA 0.700 5.170 4.470 -0.000 0.000 0.201 96 S C 0.558 175.268 174.600 0.184 0.000 1.422 96 S CA -0.214 58.188 58.200 0.335 0.000 1.216 96 S CB 0.297 63.849 63.200 0.588 0.000 1.130 96 S HN 1.613 nan 8.310 nan 0.000 0.465 97 G N 3.429 112.308 108.800 0.132 0.000 2.774 97 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.279 97 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.279 97 G C 0.397 175.302 174.900 0.008 0.000 1.372 97 G CA 0.766 45.900 45.100 0.057 0.000 0.913 97 G HN 0.888 nan 8.290 nan 0.000 0.562 98 N N -1.250 117.446 118.700 -0.007 0.000 3.409 98 N HA -0.384 4.356 4.740 -0.000 0.000 0.201 98 N C 1.850 177.335 175.510 -0.041 0.000 0.165 98 N CA 4.399 57.438 53.050 -0.019 0.000 2.936 98 N CB -1.039 37.449 38.487 0.001 0.000 1.155 98 N HN 1.191 nan 8.380 nan 0.000 0.362 99 K N -0.200 120.175 120.400 -0.042 0.000 2.028 99 K HA 0.041 4.361 4.320 -0.000 0.000 0.211 99 K C 0.379 176.929 176.600 -0.083 0.000 1.034 99 K CA 0.761 57.014 56.287 -0.056 0.000 0.999 99 K CB -0.295 32.174 32.500 -0.052 0.000 1.060 99 K HN 0.289 nan 8.250 nan 0.000 0.451 100 M N 2.918 122.444 119.600 -0.123 0.000 2.201 100 M HA 0.035 4.515 4.480 -0.000 0.000 0.345 100 M C -0.277 175.948 176.300 -0.125 0.000 1.352 100 M CA -0.403 54.732 55.300 -0.275 0.000 1.218 100 M CB 1.164 33.445 32.600 -0.531 0.000 1.512 100 M HN 0.494 nan 8.290 nan 0.000 0.447 101 D N 2.122 122.337 120.400 -0.308 0.000 2.305 101 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 101 D C -0.456 175.620 176.300 -0.372 0.000 0.974 101 D CA 0.845 54.615 54.000 -0.382 0.000 0.871 101 D CB 0.083 40.493 40.800 -0.649 0.000 0.947 101 D HN 0.377 nan 8.370 nan 0.000 0.516 102 Y N -1.022 119.272 120.300 -0.010 0.000 2.406 102 Y HA 0.498 5.048 4.550 -0.000 0.000 0.340 102 Y C -0.954 174.930 175.900 -0.025 0.000 0.975 102 Y CA -1.432 56.695 58.100 0.045 0.000 1.056 102 Y CB 1.075 39.531 38.460 -0.008 0.000 1.210 102 Y HN -0.241 nan 8.280 nan 0.000 0.448 103 W N 1.008 122.349 121.300 0.068 0.000 2.819 103 W HA 0.729 5.389 4.660 -0.000 0.000 0.337 103 W C 0.345 176.874 176.519 0.016 0.000 1.077 103 W CA -1.187 56.158 57.345 0.001 0.000 1.226 103 W CB 1.962 31.386 29.460 -0.060 0.000 1.419 103 W HN 0.766 nan 8.180 nan 0.000 0.502 104 G N 0.614 109.538 108.800 0.207 0.000 2.580 104 G HA2 0.130 4.090 3.960 -0.000 0.000 0.278 104 G HA3 0.130 4.090 3.960 -0.000 0.000 0.278 104 G C 0.686 175.735 174.900 0.248 0.000 1.212 104 G CA -0.504 44.622 45.100 0.044 0.000 0.939 104 G HN 0.783 nan 8.290 nan 0.000 0.513 105 H N -0.268 118.939 119.070 0.229 0.000 2.559 105 H HA 0.203 4.759 4.556 -0.000 0.000 0.273 105 H C 1.189 176.626 175.328 0.181 0.000 1.000 105 H CA 0.238 56.414 56.048 0.214 0.000 1.195 105 H CB -0.326 29.507 29.762 0.119 0.000 1.368 105 H HN 1.106 nan 8.280 nan 0.000 0.592 106 G N 0.357 109.228 108.800 0.118 0.000 2.721 106 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 106 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 106 G C -0.770 174.135 174.900 0.009 0.000 1.236 106 G CA -0.408 44.551 45.100 -0.234 0.000 0.786 106 G HN 0.801 nan 8.290 nan 0.000 0.616 107 A N 1.457 124.263 122.820 -0.025 0.000 2.340 107 A HA 0.863 5.183 4.320 -0.000 0.000 0.297 107 A C 0.280 177.943 177.584 0.131 0.000 1.195 107 A CA 0.358 52.460 52.037 0.108 0.000 0.769 107 A CB 1.272 20.378 19.000 0.177 0.000 1.163 107 A HN 1.804 nan 8.150 nan 0.000 0.472 108 S N 0.868 116.640 115.700 0.120 0.000 2.508 108 S HA 0.591 5.060 4.470 -0.000 0.000 0.284 108 S C -0.248 174.462 174.600 0.183 0.000 1.192 108 S CA -0.527 57.761 58.200 0.147 0.000 1.070 108 S CB 1.507 64.774 63.200 0.112 0.000 1.004 108 S HN 0.599 nan 8.310 nan 0.000 0.493 109 V N 3.035 123.092 119.914 0.238 0.000 2.483 109 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 109 V C -0.159 176.065 176.094 0.216 0.000 1.027 109 V CA -0.530 61.897 62.300 0.211 0.000 0.855 109 V CB 1.926 33.884 31.823 0.225 0.000 0.995 109 V HN 0.923 nan 8.190 nan 0.000 0.424 110 T N 4.813 119.494 114.554 0.211 0.000 2.758 110 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 110 T C -0.256 174.562 174.700 0.196 0.000 0.981 110 T CA -0.251 61.993 62.100 0.240 0.000 0.965 110 T CB 1.314 70.392 68.868 0.351 0.000 0.927 110 T HN 0.336 nan 8.240 nan 0.000 0.448 111 V N 3.782 123.776 119.914 0.135 0.000 2.350 111 V HA 0.725 4.845 4.120 -0.000 0.000 0.276 111 V C 0.163 176.258 176.094 0.001 0.000 1.028 111 V CA -0.395 61.947 62.300 0.070 0.000 0.860 111 V CB 1.169 33.028 31.823 0.060 0.000 0.990 111 V HN 0.901 nan 8.190 nan 0.000 0.453 112 S N 3.090 118.745 115.700 -0.075 0.000 2.535 112 S HA 0.356 4.825 4.470 -0.000 0.000 0.272 112 S C 0.222 174.649 174.600 -0.288 0.000 1.149 112 S CA -0.418 57.621 58.200 -0.268 0.000 0.888 112 S CB 2.253 65.101 63.200 -0.585 0.000 1.110 112 S HN 0.534 nan 8.310 nan 0.000 0.463 113 S N 2.049 117.584 115.700 -0.274 0.000 2.660 113 S HA 0.454 4.924 4.470 -0.000 0.000 0.227 113 S C 0.490 174.945 174.600 -0.242 0.000 0.948 113 S CA 0.198 58.279 58.200 -0.198 0.000 0.948 113 S CB -0.384 62.738 63.200 -0.130 0.000 0.779 113 S HN 0.863 nan 8.310 nan 0.000 0.487 114 A N 1.709 124.256 122.820 -0.455 0.000 2.295 114 A HA 0.629 4.949 4.320 -0.000 0.000 0.318 114 A C 0.286 177.786 177.584 -0.140 0.000 1.134 114 A CA -0.592 51.222 52.037 -0.371 0.000 0.827 114 A CB 0.752 19.387 19.000 -0.608 0.000 1.136 114 A HN 0.235 nan 8.150 nan 0.000 0.493 115 K N 0.533 120.958 120.400 0.041 0.000 2.168 115 K HA 0.351 4.670 4.320 -0.000 0.000 0.239 115 K C -0.495 176.278 176.600 0.288 0.000 0.999 115 K CA -0.250 56.133 56.287 0.159 0.000 0.900 115 K CB 0.995 33.549 32.500 0.090 0.000 1.111 115 K HN 0.623 nan 8.250 nan 0.000 0.452 116 T N 2.499 117.219 114.554 0.277 0.000 2.704 116 T HA 0.017 4.367 4.350 -0.000 0.000 0.271 116 T C -0.466 174.383 174.700 0.247 0.000 1.000 116 T CA 0.707 62.972 62.100 0.275 0.000 1.216 116 T CB -0.238 68.721 68.868 0.151 0.000 0.961 116 T HN 0.401 nan 8.240 nan 0.000 0.515 117 T N 3.458 118.211 114.554 0.333 0.000 2.779 117 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 117 T C 0.333 175.205 174.700 0.287 0.000 0.987 117 T CA -0.748 61.510 62.100 0.262 0.000 0.966 117 T CB 1.396 70.412 68.868 0.247 0.000 0.933 117 T HN 0.687 nan 8.240 nan 0.000 0.442 118 A N 5.902 128.847 122.820 0.210 0.000 2.409 118 A HA 0.578 4.897 4.320 -0.000 0.000 0.262 118 A C -1.855 175.791 177.584 0.103 0.000 1.113 118 A CA -1.350 50.800 52.037 0.189 0.000 0.790 118 A CB -0.200 18.873 19.000 0.120 0.000 1.046 118 A HN 0.570 nan 8.150 nan 0.000 0.496 119 P HA 0.149 nan 4.420 nan 0.000 0.272 119 P C -0.425 176.826 177.300 -0.082 0.000 1.230 119 P CA -0.089 63.003 63.100 -0.015 0.000 0.788 119 P CB 0.879 32.504 31.700 -0.124 0.000 0.949 120 S N 0.383 115.984 115.700 -0.166 0.000 2.449 120 S HA 0.368 4.838 4.470 -0.000 0.000 0.310 120 S C -0.189 174.048 174.600 -0.604 0.000 1.096 120 S CA -0.632 57.349 58.200 -0.366 0.000 1.095 120 S CB 0.916 63.877 63.200 -0.399 0.000 1.007 120 S HN 0.201 nan 8.310 nan 0.000 0.474 121 V N 4.708 124.324 119.914 -0.496 0.000 2.394 121 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 121 V C -1.337 174.561 176.094 -0.326 0.000 1.031 121 V CA -0.579 61.510 62.300 -0.352 0.000 0.881 121 V CB 0.541 32.255 31.823 -0.180 0.000 0.982 121 V HN 0.755 nan 8.190 nan 0.000 0.451 122 Y N 5.955 126.271 120.300 0.026 0.000 2.331 122 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 122 Y C -2.123 173.806 175.900 0.048 0.000 0.960 122 Y CA -3.435 54.688 58.100 0.037 0.000 1.130 122 Y CB 1.905 40.389 38.460 0.039 0.000 1.164 122 Y HN 0.444 nan 8.280 nan 0.000 0.458 123 P HA 0.179 nan 4.420 nan 0.000 0.271 123 P C -0.867 176.519 177.300 0.143 0.000 1.216 123 P CA 0.068 63.267 63.100 0.165 0.000 0.776 123 P CB 1.454 33.247 31.700 0.154 0.000 0.881 124 L N 2.112 123.402 121.223 0.111 0.000 2.377 124 L HA 0.572 4.912 4.340 -0.000 0.000 0.270 124 L C 0.267 177.120 176.870 -0.028 0.000 0.991 124 L CA -0.823 54.053 54.840 0.059 0.000 0.851 124 L CB 1.651 43.751 42.059 0.068 0.000 1.218 124 L HN 0.356 nan 8.230 nan 0.000 0.420 125 A N 4.767 127.585 122.820 -0.004 0.000 2.305 125 A HA 0.753 5.073 4.320 -0.000 0.000 0.322 125 A C -1.939 175.655 177.584 0.017 0.000 1.187 125 A CA -1.280 50.737 52.037 -0.034 0.000 0.825 125 A CB 0.738 19.860 19.000 0.202 0.000 1.164 125 A HN 0.555 nan 8.150 nan 0.000 0.498 126 P HA 0.069 nan 4.420 nan 0.000 0.254 126 P C 1.205 178.554 177.300 0.083 0.000 1.494 126 P CA 0.416 63.528 63.100 0.021 0.000 0.961 126 P CB -0.264 31.419 31.700 -0.028 0.000 1.493 127 V N -0.508 119.480 119.914 0.123 0.000 2.278 127 V HA -0.418 3.702 4.120 -0.000 0.000 0.251 127 V C 2.579 178.714 176.094 0.067 0.000 1.062 127 V CA 1.875 64.244 62.300 0.116 0.000 1.038 127 V CB -2.796 29.097 31.823 0.117 0.000 0.646 127 V HN 0.430 nan 8.190 nan 0.000 0.447 128 C N 1.679 121.008 119.300 0.050 0.000 2.209 128 C HA -0.164 4.296 4.460 -0.000 0.000 0.226 128 C C 1.801 176.805 174.990 0.023 0.000 1.020 128 C CA 0.925 59.960 59.018 0.029 0.000 1.864 128 C CB -2.159 25.593 27.740 0.019 0.000 1.767 128 C HN 1.718 nan 8.230 nan 0.000 0.377 129 G N 1.217 110.032 108.800 0.024 0.000 3.191 129 G HA2 0.469 4.429 3.960 -0.000 0.000 0.309 129 G HA3 0.469 4.429 3.960 -0.000 0.000 0.309 129 G C -0.596 174.319 174.900 0.026 0.000 1.596 129 G CA 0.025 45.136 45.100 0.019 0.000 0.955 129 G HN 0.730 nan 8.290 nan 0.000 0.508 134 T N 1.325 115.891 114.554 0.021 0.000 3.308 134 T HA 0.469 4.819 4.350 -0.000 0.000 0.255 134 T C 1.653 176.361 174.700 0.014 0.000 1.162 134 T CA 1.060 63.168 62.100 0.013 0.000 1.031 134 T CB -0.457 68.415 68.868 0.007 0.000 0.973 134 T HN 1.693 nan 8.240 nan 0.000 0.544 135 G N 1.836 110.647 108.800 0.019 0.000 4.240 135 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.254 135 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.254 135 G C 1.292 176.204 174.900 0.020 0.000 1.712 135 G CA 0.495 45.606 45.100 0.018 0.000 1.374 135 G HN 0.932 nan 8.290 nan 0.000 0.631 136 S N 0.421 116.131 115.700 0.017 0.000 2.470 136 S HA 0.459 4.929 4.470 -0.000 0.000 0.225 136 S C 1.048 175.660 174.600 0.019 0.000 1.006 136 S CA 1.374 59.584 58.200 0.016 0.000 0.934 136 S CB 0.031 63.237 63.200 0.011 0.000 0.778 136 S HN 1.902 nan 8.310 nan 0.000 0.517 137 S N 0.772 116.482 115.700 0.017 0.000 2.566 137 S HA 0.801 5.271 4.470 -0.000 0.000 0.298 137 S C -0.808 173.802 174.600 0.016 0.000 1.083 137 S CA -0.880 57.326 58.200 0.010 0.000 0.978 137 S CB 2.010 65.209 63.200 -0.002 0.000 1.073 137 S HN 0.203 nan 8.310 nan 0.000 0.491 138 V N 0.819 120.737 119.914 0.007 0.000 2.735 138 V HA 0.712 4.831 4.120 -0.000 0.000 0.310 138 V C -0.371 175.673 176.094 -0.083 0.000 1.061 138 V CA -0.622 61.679 62.300 0.001 0.000 0.913 138 V CB 1.796 33.654 31.823 0.059 0.000 1.005 138 V HN 1.004 nan 8.190 nan 0.000 0.428 139 T N 5.269 119.756 114.554 -0.111 0.000 2.824 139 T HA 0.799 5.149 4.350 -0.000 0.000 0.282 139 T C -0.587 173.975 174.700 -0.231 0.000 0.993 139 T CA -0.326 61.681 62.100 -0.155 0.000 0.967 139 T CB 1.296 70.112 68.868 -0.088 0.000 0.960 139 T HN 0.451 nan 8.240 nan 0.000 0.441 140 L N 1.567 122.591 121.223 -0.331 0.000 2.333 140 L HA 0.917 5.256 4.340 -0.000 0.000 0.263 140 L C 0.611 177.350 176.870 -0.219 0.000 1.014 140 L CA -0.830 53.785 54.840 -0.376 0.000 0.820 140 L CB 2.212 43.904 42.059 -0.612 0.000 1.352 140 L HN 0.801 nan 8.230 nan 0.000 0.421 141 G N -0.813 107.958 108.800 -0.047 0.000 3.015 141 G HA2 0.650 4.610 3.960 -0.000 0.000 0.281 141 G HA3 0.650 4.610 3.960 -0.000 0.000 0.281 141 G C -2.023 173.056 174.900 0.299 0.000 1.386 141 G CA -0.543 44.641 45.100 0.139 0.000 0.959 141 G HN 0.701 nan 8.290 nan 0.000 0.522 142 c N -0.173 118.614 118.600 0.312 0.000 2.931 142 c HA 0.683 5.252 4.570 -0.000 0.000 0.370 142 c C -1.624 172.560 174.090 0.156 0.000 1.071 142 c CA -0.720 55.742 56.329 0.222 0.000 1.266 142 c CB 0.396 43.005 42.510 0.166 0.000 1.691 142 c HN 0.912 nan 8.230 nan 0.000 0.511 143 L N 6.445 127.747 121.223 0.132 0.000 2.333 143 L HA 0.860 5.200 4.340 -0.000 0.000 0.280 143 L C -0.936 175.949 176.870 0.025 0.000 1.004 143 L CA -0.119 54.793 54.840 0.120 0.000 0.820 143 L CB 1.937 44.108 42.059 0.187 0.000 1.247 143 L HN 0.554 nan 8.230 nan 0.000 0.416 144 V N 5.137 125.068 119.914 0.029 0.000 2.334 144 V HA 0.500 4.620 4.120 -0.000 0.000 0.281 144 V C -0.164 175.983 176.094 0.088 0.000 1.016 144 V CA -0.654 61.638 62.300 -0.013 0.000 0.832 144 V CB 1.078 32.893 31.823 -0.013 0.000 0.999 144 V HN 0.727 nan 8.190 nan 0.000 0.439 145 K N 3.046 123.450 120.400 0.006 0.000 2.270 145 K HA 0.643 4.963 4.320 -0.000 0.000 0.255 145 K C 0.522 177.170 176.600 0.080 0.000 0.936 145 K CA -0.010 56.316 56.287 0.066 0.000 0.809 145 K CB 1.723 34.276 32.500 0.087 0.000 1.131 145 K HN 1.005 nan 8.250 nan 0.000 0.427 146 G N 3.861 112.702 108.800 0.069 0.000 2.392 146 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.290 146 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.290 146 G C -1.009 173.969 174.900 0.130 0.000 1.032 146 G CA 0.767 45.902 45.100 0.058 0.000 1.269 146 G HN 0.608 nan 8.290 nan 0.000 0.511 147 Y N -0.904 119.437 120.300 0.068 0.000 2.462 147 Y HA 0.864 5.414 4.550 -0.000 0.000 0.346 147 Y C -0.803 175.259 175.900 0.271 0.000 0.976 147 Y CA -3.174 54.935 58.100 0.014 0.000 1.044 147 Y CB 1.569 39.827 38.460 -0.337 0.000 1.230 147 Y HN 0.329 nan 8.280 nan 0.000 0.455 148 F N 5.590 125.721 119.950 0.303 0.000 2.578 148 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 148 F C -2.623 173.440 175.800 0.439 0.000 1.094 148 F CA -2.541 55.672 58.000 0.355 0.000 0.923 148 F CB 2.649 41.763 39.000 0.190 0.000 1.230 148 F HN 0.446 nan 8.300 nan 0.000 0.450 149 P HA 0.177 nan 4.420 nan 0.000 0.333 149 P C -1.133 176.108 177.300 -0.099 0.000 1.315 149 P CA -0.052 62.572 63.100 -0.794 0.000 0.746 149 P CB 1.072 32.322 31.700 -0.750 0.000 1.575 150 E N -0.085 119.934 120.200 -0.302 0.000 2.302 150 E HA 0.460 4.810 4.350 -0.000 0.000 0.255 150 E C -2.071 174.487 176.600 -0.070 0.000 1.099 150 E CA -1.860 54.421 56.400 -0.199 0.000 0.929 150 E CB 0.475 29.777 29.700 -0.663 0.000 1.203 150 E HN 0.281 nan 8.360 nan 0.000 0.459 151 P HA 0.244 nan 4.420 nan 0.000 0.286 151 P C -1.022 176.236 177.300 -0.071 0.000 1.292 151 P CA -0.629 62.421 63.100 -0.084 0.000 0.842 151 P CB 1.272 32.919 31.700 -0.089 0.000 1.207 152 V N -3.569 116.177 119.914 -0.280 0.000 2.881 152 V HA 0.813 4.933 4.120 -0.000 0.000 0.316 152 V C -0.267 175.701 176.094 -0.211 0.000 1.070 152 V CA -0.440 61.659 62.300 -0.334 0.000 0.976 152 V CB 1.326 32.724 31.823 -0.707 0.000 1.038 152 V HN 0.581 nan 8.190 nan 0.000 0.446 153 T N 3.424 117.874 114.554 -0.175 0.000 2.893 153 T HA 0.713 5.063 4.350 -0.000 0.000 0.291 153 T C -0.703 173.894 174.700 -0.171 0.000 1.028 153 T CA -0.308 61.705 62.100 -0.144 0.000 0.995 153 T CB 1.699 70.500 68.868 -0.111 0.000 1.051 153 T HN 0.913 nan 8.240 nan 0.000 0.470 163 S N -0.192 115.524 115.700 0.027 0.000 3.533 163 S HA -0.191 4.279 4.470 -0.000 0.000 0.347 163 S C 1.231 175.840 174.600 0.014 0.000 1.101 163 S CA 1.672 59.875 58.200 0.004 0.000 1.009 163 S CB -1.412 61.792 63.200 0.007 0.000 0.916 163 S HN 1.123 nan 8.310 nan 0.000 0.496 164 G N -0.705 108.116 108.800 0.035 0.000 2.143 164 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.249 164 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.249 164 G C 0.676 175.607 174.900 0.052 0.000 0.981 164 G CA 0.627 45.754 45.100 0.044 0.000 0.665 164 G HN 0.931 nan 8.290 nan 0.000 0.528 165 S N -0.895 114.842 115.700 0.061 0.000 2.489 165 S HA 0.241 4.711 4.470 -0.000 0.000 0.228 165 S C 0.977 175.614 174.600 0.061 0.000 0.995 165 S CA 0.385 58.617 58.200 0.053 0.000 0.934 165 S CB 0.322 63.553 63.200 0.052 0.000 0.771 165 S HN 0.490 nan 8.310 nan 0.000 0.522 166 L N 2.297 123.579 121.223 0.098 0.000 2.276 166 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 166 L C 0.252 177.182 176.870 0.100 0.000 1.024 166 L CA -0.237 54.656 54.840 0.089 0.000 0.826 166 L CB 1.386 43.526 42.059 0.136 0.000 1.211 166 L HN 0.205 nan 8.230 nan 0.000 0.422 167 S N -0.792 114.934 115.700 0.042 0.000 2.744 167 S HA 0.219 4.689 4.470 -0.000 0.000 0.265 167 S C 0.300 174.891 174.600 -0.014 0.000 1.065 167 S CA -0.438 57.782 58.200 0.033 0.000 1.191 167 S CB 0.613 63.826 63.200 0.023 0.000 1.150 167 S HN 0.408 nan 8.310 nan 0.000 0.646 168 S N 1.684 117.365 115.700 -0.032 0.000 2.525 168 S HA 0.785 5.255 4.470 -0.000 0.000 0.290 168 S C 0.657 175.210 174.600 -0.078 0.000 1.152 168 S CA -0.029 58.138 58.200 -0.055 0.000 1.072 168 S CB 1.006 64.183 63.200 -0.038 0.000 1.027 168 S HN 1.209 nan 8.310 nan 0.000 0.500 172 H N 1.918 120.943 119.070 -0.075 0.000 2.906 172 H HA 0.501 5.057 4.556 -0.000 0.000 0.324 172 H C -0.914 174.173 175.328 -0.401 0.000 0.973 172 H CA -0.302 55.581 56.048 -0.275 0.000 1.321 172 H CB 2.284 31.848 29.762 -0.329 0.000 1.535 172 H HN 0.662 nan 8.280 nan 0.000 0.518 173 T N 4.541 118.923 114.554 -0.287 0.000 2.771 173 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 173 T C 0.086 174.612 174.700 -0.290 0.000 0.982 173 T CA -0.569 61.427 62.100 -0.174 0.000 0.978 173 T CB 0.485 69.337 68.868 -0.026 0.000 0.930 173 T HN 0.176 nan 8.240 nan 0.000 0.447 174 F N 3.450 123.462 119.950 0.103 0.000 2.410 174 F HA 0.378 4.904 4.527 -0.000 0.000 0.348 174 F C -1.756 174.088 175.800 0.073 0.000 1.106 174 F CA -2.441 55.610 58.000 0.085 0.000 1.163 174 F CB 0.134 39.181 39.000 0.080 0.000 1.129 174 F HN 0.341 nan 8.300 nan 0.000 0.516 175 P HA -0.011 nan 4.420 nan 0.000 0.266 175 P C -0.721 176.680 177.300 0.168 0.000 1.180 175 P CA 0.096 63.287 63.100 0.151 0.000 0.765 175 P CB 0.448 32.225 31.700 0.128 0.000 0.806 176 A N 2.564 125.475 122.820 0.151 0.000 2.304 176 A HA 0.519 4.839 4.320 -0.000 0.000 0.271 176 A C -0.431 177.260 177.584 0.178 0.000 1.091 176 A CA -0.203 51.941 52.037 0.179 0.000 0.812 176 A CB 0.480 19.588 19.000 0.180 0.000 1.056 176 A HN 0.375 nan 8.150 nan 0.000 0.489 177 V N 1.796 121.801 119.914 0.152 0.000 2.709 177 V HA 0.263 4.383 4.120 -0.000 0.000 0.308 177 V C -0.773 175.320 176.094 -0.001 0.000 1.062 177 V CA -0.548 61.795 62.300 0.071 0.000 0.901 177 V CB 1.805 33.639 31.823 0.018 0.000 1.003 177 V HN 0.803 nan 8.190 nan 0.000 0.425 178 L N 4.846 126.005 121.223 -0.107 0.000 2.401 178 L HA 0.264 4.603 4.340 -0.000 0.000 0.283 178 L C 0.820 177.579 176.870 -0.185 0.000 1.151 178 L CA 0.528 55.188 54.840 -0.301 0.000 0.942 178 L CB 0.352 42.214 42.059 -0.329 0.000 1.283 178 L HN 0.777 nan 8.230 nan 0.000 0.442 179 Q N 4.430 124.133 119.800 -0.161 0.000 2.465 179 Q HA 0.115 4.455 4.340 -0.000 0.000 0.237 179 Q C -0.221 175.709 176.000 -0.116 0.000 1.288 179 Q CA 0.463 56.205 55.803 -0.103 0.000 0.888 179 Q CB -0.097 28.599 28.738 -0.070 0.000 1.570 179 Q HN 0.868 nan 8.270 nan 0.000 0.532 184 L N -0.249 120.827 121.223 -0.245 0.000 2.277 184 L HA 0.572 4.912 4.340 -0.000 0.000 0.254 184 L C -0.880 175.788 176.870 -0.337 0.000 1.044 184 L CA -1.026 53.726 54.840 -0.146 0.000 0.842 184 L CB 1.446 43.470 42.059 -0.060 0.000 1.422 184 L HN -0.216 nan 8.230 nan 0.000 0.422 185 Y N -1.208 118.882 120.300 -0.350 0.000 2.567 185 Y HA 0.707 5.257 4.550 -0.000 0.000 0.333 185 Y C -0.139 175.442 175.900 -0.532 0.000 1.106 185 Y CA -0.743 57.019 58.100 -0.563 0.000 1.157 185 Y CB 2.261 40.104 38.460 -1.029 0.000 1.277 185 Y HN 0.332 nan 8.280 nan 0.000 0.490 186 T N 2.993 117.495 114.554 -0.087 0.000 2.993 186 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 186 T C -1.588 173.204 174.700 0.153 0.000 1.115 186 T CA -0.704 61.434 62.100 0.064 0.000 1.027 186 T CB 1.305 70.197 68.868 0.040 0.000 1.116 186 T HN 0.584 nan 8.240 nan 0.000 0.464 187 L N 0.123 121.481 121.223 0.224 0.000 2.469 187 L HA 1.023 5.362 4.340 -0.000 0.000 0.256 187 L C -0.763 176.215 176.870 0.180 0.000 1.006 187 L CA -0.689 54.275 54.840 0.206 0.000 0.832 187 L CB 2.057 44.251 42.059 0.225 0.000 1.421 187 L HN 0.698 nan 8.230 nan 0.000 0.410 188 S N -0.001 115.830 115.700 0.218 0.000 2.618 188 S HA 0.928 5.397 4.470 -0.000 0.000 0.277 188 S C -0.736 174.094 174.600 0.384 0.000 1.138 188 S CA -0.548 57.794 58.200 0.237 0.000 0.844 188 S CB 1.487 64.788 63.200 0.168 0.000 1.127 188 S HN 1.068 nan 8.310 nan 0.000 0.474 189 S N 0.180 116.112 115.700 0.387 0.000 2.556 189 S HA 0.843 5.312 4.470 -0.000 0.000 0.271 189 S C -1.414 173.467 174.600 0.468 0.000 1.135 189 S CA -0.490 57.983 58.200 0.456 0.000 0.858 189 S CB 1.466 64.903 63.200 0.396 0.000 1.114 189 S HN 1.354 nan 8.310 nan 0.000 0.468 190 S N 1.280 117.195 115.700 0.358 0.000 2.548 190 S HA 0.837 5.307 4.470 -0.000 0.000 0.286 190 S C -1.115 173.422 174.600 -0.104 0.000 1.098 190 S CA -0.767 57.510 58.200 0.127 0.000 0.930 190 S CB 1.520 64.814 63.200 0.156 0.000 1.070 190 S HN 0.948 nan 8.310 nan 0.000 0.480 191 V N 1.637 121.286 119.914 -0.442 0.000 2.789 191 V HA 0.779 4.899 4.120 -0.000 0.000 0.311 191 V C -1.167 174.701 176.094 -0.377 0.000 1.073 191 V CA -0.149 61.798 62.300 -0.588 0.000 0.921 191 V CB 2.273 33.321 31.823 -1.292 0.000 1.009 191 V HN 1.122 nan 8.190 nan 0.000 0.426 192 T N 6.149 120.561 114.554 -0.237 0.000 2.815 192 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 192 T C -0.462 174.161 174.700 -0.128 0.000 1.000 192 T CA -0.375 61.635 62.100 -0.151 0.000 0.958 192 T CB 1.198 70.025 68.868 -0.068 0.000 0.944 192 T HN 0.924 nan 8.240 nan 0.000 0.442 193 V N 0.777 120.621 119.914 -0.116 0.000 2.994 193 V HA 0.836 4.956 4.120 -0.000 0.000 0.318 193 V C 0.488 176.575 176.094 -0.011 0.000 1.085 193 V CA -1.262 61.001 62.300 -0.061 0.000 0.998 193 V CB 1.258 33.049 31.823 -0.053 0.000 1.063 193 V HN 0.878 nan 8.190 nan 0.000 0.447 194 T N -0.172 114.389 114.554 0.013 0.000 2.899 194 T HA 0.239 4.589 4.350 -0.000 0.000 0.295 194 T C 1.331 176.064 174.700 0.056 0.000 1.033 194 T CA 0.177 62.292 62.100 0.026 0.000 1.084 194 T CB 0.952 69.833 68.868 0.022 0.000 0.979 194 T HN 1.172 nan 8.240 nan 0.000 0.532 195 S N 0.974 116.707 115.700 0.055 0.000 2.442 195 S HA -0.035 4.435 4.470 -0.000 0.000 0.236 195 S C 1.159 175.800 174.600 0.069 0.000 1.007 195 S CA 0.087 58.333 58.200 0.076 0.000 0.965 195 S CB -0.484 62.748 63.200 0.054 0.000 0.773 195 S HN 0.639 nan 8.310 nan 0.000 0.504 199 W N 5.941 127.235 121.300 -0.010 0.000 2.417 199 W HA 0.622 5.282 4.660 -0.000 0.000 0.317 199 W C -2.623 173.896 176.519 0.001 0.000 1.121 199 W CA -2.148 55.194 57.345 -0.004 0.000 1.208 199 W CB 0.796 30.249 29.460 -0.013 0.000 1.253 199 W HN 0.024 nan 8.180 nan 0.000 0.533 203 Q N 1.087 120.915 119.800 0.046 0.000 2.387 203 Q HA 0.726 5.066 4.340 -0.000 0.000 0.273 203 Q C -0.909 175.174 176.000 0.137 0.000 1.089 203 Q CA -0.173 55.678 55.803 0.080 0.000 0.824 203 Q CB 2.091 30.882 28.738 0.088 0.000 1.367 203 Q HN 0.141 nan 8.270 nan 0.000 0.443 204 S N 1.370 117.152 115.700 0.135 0.000 2.508 204 S HA 0.655 5.124 4.470 -0.000 0.000 0.284 204 S C -0.945 173.780 174.600 0.208 0.000 1.192 204 S CA -0.393 57.918 58.200 0.186 0.000 1.070 204 S CB 0.228 63.509 63.200 0.134 0.000 1.004 204 S HN 0.425 nan 8.310 nan 0.000 0.493 205 I N 3.813 124.545 120.570 0.270 0.000 2.433 205 I HA 0.470 4.639 4.170 -0.000 0.000 0.292 205 I C 0.387 176.675 176.117 0.285 0.000 1.001 205 I CA 0.188 61.626 61.300 0.230 0.000 1.119 205 I CB 2.173 40.217 38.000 0.073 0.000 1.289 205 I HN 0.564 nan 8.210 nan 0.000 0.438 209 N N 2.985 121.431 118.700 -0.423 0.000 2.408 209 N HA 0.780 5.520 4.740 -0.000 0.000 0.280 209 N C -1.022 174.333 175.510 -0.259 0.000 1.002 209 N CA -0.471 52.428 53.050 -0.252 0.000 0.907 209 N CB 1.945 40.317 38.487 -0.192 0.000 1.161 209 N HN 0.439 nan 8.380 nan 0.000 0.488 210 V N 1.020 120.819 119.914 -0.192 0.000 2.841 210 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 210 V C -0.945 175.069 176.094 -0.135 0.000 1.090 210 V CA -0.718 61.472 62.300 -0.184 0.000 0.930 210 V CB 1.789 33.496 31.823 -0.194 0.000 1.014 210 V HN 0.766 nan 8.190 nan 0.000 0.425 211 A N 2.416 125.159 122.820 -0.127 0.000 2.437 211 A HA 0.683 5.003 4.320 -0.000 0.000 0.293 211 A C -1.125 176.420 177.584 -0.064 0.000 1.038 211 A CA -0.458 51.527 52.037 -0.087 0.000 0.708 211 A CB 1.146 20.096 19.000 -0.084 0.000 1.251 211 A HN 1.008 nan 8.150 nan 0.000 0.409 212 H N 5.801 124.773 119.070 -0.163 0.000 2.736 212 H HA 0.304 4.860 4.556 -0.000 0.000 0.271 212 H C -2.018 173.239 175.328 -0.119 0.000 1.184 212 H CA -2.098 53.838 56.048 -0.187 0.000 1.378 212 H CB 1.732 31.375 29.762 -0.198 0.000 1.428 212 H HN 0.482 nan 8.280 nan 0.000 0.500 213 P HA -0.121 nan 4.420 nan 0.000 0.220 213 P C 1.152 178.286 177.300 -0.278 0.000 1.148 213 P CA 0.937 63.918 63.100 -0.199 0.000 0.803 213 P CB 0.209 31.825 31.700 -0.139 0.000 0.782 214 A N 0.356 122.881 122.820 -0.492 0.000 2.248 214 A HA 0.002 4.322 4.320 -0.000 0.000 0.210 214 A C 1.613 178.994 177.584 -0.339 0.000 1.174 214 A CA 1.465 53.247 52.037 -0.425 0.000 0.750 214 A CB -0.920 17.785 19.000 -0.492 0.000 0.780 214 A HN 0.419 nan 8.150 nan 0.000 0.478 215 S N -3.614 111.899 115.700 -0.311 0.000 3.051 215 S HA 0.274 4.744 4.470 -0.000 0.000 0.250 215 S C 0.360 174.920 174.600 -0.067 0.000 0.906 215 S CA 0.642 58.772 58.200 -0.116 0.000 1.234 215 S CB -0.666 62.533 63.200 -0.003 0.000 1.175 215 S HN 0.818 nan 8.310 nan 0.000 0.635 216 S N 0.633 116.279 115.700 -0.091 0.000 3.635 216 S HA -0.138 4.332 4.470 -0.000 0.000 0.328 216 S C 0.144 174.722 174.600 -0.038 0.000 1.135 216 S CA 1.107 59.273 58.200 -0.057 0.000 0.942 216 S CB -2.324 60.855 63.200 -0.036 0.000 0.930 216 S HN 0.804 nan 8.310 nan 0.000 0.512 217 T N 2.535 117.069 114.554 -0.034 0.000 2.767 217 T HA 0.505 4.854 4.350 -0.000 0.000 0.284 217 T C -0.028 174.653 174.700 -0.032 0.000 0.973 217 T CA -0.360 61.732 62.100 -0.013 0.000 0.996 217 T CB 1.136 70.019 68.868 0.026 0.000 0.927 217 T HN 0.204 nan 8.240 nan 0.000 0.456 218 K N 2.398 122.777 120.400 -0.036 0.000 2.507 218 K HA 0.697 5.016 4.320 -0.000 0.000 0.251 218 K C -1.477 175.095 176.600 -0.046 0.000 0.943 218 K CA -0.752 55.505 56.287 -0.049 0.000 0.794 218 K CB 2.757 35.230 32.500 -0.046 0.000 1.188 218 K HN 0.285 nan 8.250 nan 0.000 0.428 219 V N 2.205 122.082 119.914 -0.062 0.000 2.876 219 V HA 0.351 4.471 4.120 -0.000 0.000 0.312 219 V C -1.711 174.341 176.094 -0.069 0.000 1.085 219 V CA -0.759 61.507 62.300 -0.057 0.000 0.945 219 V CB 2.516 34.300 31.823 -0.065 0.000 1.017 219 V HN 0.770 nan 8.190 nan 0.000 0.428 220 D N 3.902 124.275 120.400 -0.045 0.000 2.620 220 D HA 0.467 5.107 4.640 -0.000 0.000 0.252 220 D C -0.974 175.317 176.300 -0.015 0.000 1.207 220 D CA -0.630 53.345 54.000 -0.043 0.000 0.884 220 D CB 1.403 42.191 40.800 -0.020 0.000 1.262 220 D HN 0.095 nan 8.370 nan 0.000 0.552 221 K N 2.281 122.672 120.400 -0.016 0.000 2.334 221 K HA 0.239 4.559 4.320 -0.000 0.000 0.265 221 K C -0.287 176.363 176.600 0.084 0.000 1.039 221 K CA -0.773 55.535 56.287 0.036 0.000 0.920 221 K CB 1.465 33.986 32.500 0.035 0.000 1.160 221 K HN 0.260 nan 8.250 nan 0.000 0.451 222 K N 4.066 124.531 120.400 0.109 0.000 2.379 222 K HA 0.152 4.472 4.320 -0.000 0.000 0.284 222 K C 0.203 176.927 176.600 0.206 0.000 1.044 222 K CA -0.279 56.105 56.287 0.162 0.000 0.974 222 K CB 0.359 32.947 32.500 0.147 0.000 0.962 222 K HN 0.392 nan 8.250 nan 0.000 0.474 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.009 63.100 -0.152 0.000 0.800 227 P CB 0.000 31.436 31.700 -0.440 0.000 0.726