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 3fmz_1_B DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.016 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 R N 0.700 121.214 120.500 0.023 0.000 2.535 2 R HA 0.348 4.688 4.340 0.000 0.000 0.274 2 R C -1.731 174.596 176.300 0.045 0.000 1.090 2 R CA -0.636 55.483 56.100 0.032 0.000 0.930 2 R CB 1.690 32.010 30.300 0.034 0.000 1.223 2 R HN 0.423 nan 8.270 nan 0.000 0.441 3 D N 3.045 123.475 120.400 0.050 0.000 2.382 3 D HA 0.063 4.703 4.640 0.000 0.000 0.259 3 D C -0.510 175.858 176.300 0.113 0.000 1.224 3 D CA 0.091 54.123 54.000 0.053 0.000 0.894 3 D CB 0.655 41.478 40.800 0.038 0.000 1.127 3 D HN 0.514 nan 8.370 nan 0.000 0.487 4 c N 5.693 124.348 118.600 0.092 0.000 2.660 4 c HA 0.287 4.857 4.570 0.000 0.000 0.265 4 c C 0.517 174.604 174.090 -0.005 0.000 1.573 4 c CA -0.531 55.911 56.329 0.189 0.000 1.751 4 c CB -1.010 41.595 42.510 0.157 0.000 3.033 4 c HN 0.418 nan 8.230 nan 0.000 0.511 5 R N 0.282 120.655 120.500 -0.211 0.000 2.308 5 R HA 0.297 4.637 4.340 0.000 0.000 0.305 5 R C 0.966 176.720 176.300 -0.909 0.000 1.053 5 R CA -0.272 55.612 56.100 -0.361 0.000 0.957 5 R CB 1.258 31.437 30.300 -0.201 0.000 1.022 5 R HN 0.135 nan 8.270 nan 0.000 0.461 6 V N 1.811 121.309 119.914 -0.694 0.000 2.407 6 V HA -0.252 3.868 4.120 0.000 0.000 0.248 6 V C 2.268 178.178 176.094 -0.306 0.000 1.055 6 V CA 2.382 64.280 62.300 -0.671 0.000 1.049 6 V CB -0.417 31.327 31.823 -0.133 0.000 0.662 6 V HN 0.933 nan 8.190 nan 0.000 0.455 7 S N 0.769 116.357 115.700 -0.187 0.000 2.537 7 S HA -0.103 4.367 4.470 0.000 0.000 0.240 7 S C 1.416 175.958 174.600 -0.097 0.000 0.981 7 S CA 1.125 59.288 58.200 -0.062 0.000 0.948 7 S CB -0.368 62.799 63.200 -0.054 0.000 0.759 7 S HN 0.767 nan 8.310 nan 0.000 0.531 8 S N -0.432 115.143 115.700 -0.210 0.000 2.902 8 S HA 0.455 4.925 4.470 0.000 0.000 0.250 8 S C -0.351 174.255 174.600 0.011 0.000 1.046 8 S CA -0.955 57.183 58.200 -0.104 0.000 1.069 8 S CB -0.802 62.350 63.200 -0.079 0.000 0.967 8 S HN 0.402 nan 8.310 nan 0.000 0.530 9 F N 2.007 121.981 119.950 0.041 0.000 2.385 9 F HA 0.481 5.008 4.527 -0.000 0.000 0.336 9 F C 1.296 177.067 175.800 -0.050 0.000 1.100 9 F CA -1.341 56.666 58.000 0.011 0.000 1.116 9 F CB 0.852 39.895 39.000 0.072 0.000 1.166 9 F HN -0.023 nan 8.300 nan 0.000 0.511 10 R N 2.336 122.925 120.500 0.149 0.000 2.340 10 R HA 0.401 4.741 4.340 0.000 0.000 0.300 10 R C -0.639 175.650 176.300 -0.018 0.000 1.069 10 R CA -0.300 55.814 56.100 0.023 0.000 0.984 10 R CB 1.295 31.600 30.300 0.009 0.000 1.003 10 R HN 0.582 nan 8.270 nan 0.000 0.459 11 V N 0.267 120.129 119.914 -0.087 0.000 3.166 11 V HA 0.493 4.613 4.120 0.000 0.000 0.317 11 V C -0.345 175.700 176.094 -0.083 0.000 1.136 11 V CA -1.313 60.921 62.300 -0.109 0.000 1.035 11 V CB 1.482 33.162 31.823 -0.239 0.000 1.110 11 V HN 0.527 nan 8.190 nan 0.000 0.450 12 K N 1.131 121.488 120.400 -0.072 0.000 2.511 12 K HA 0.068 4.388 4.320 0.000 0.000 0.280 12 K C -0.114 176.497 176.600 0.017 0.000 1.008 12 K CA 0.830 57.111 56.287 -0.010 0.000 1.050 12 K CB 0.038 32.552 32.500 0.024 0.000 0.889 12 K HN 0.934 nan 8.250 nan 0.000 0.484 13 E N 3.470 123.693 120.200 0.038 0.000 2.227 13 E HA 0.155 4.505 4.350 0.000 0.000 0.282 13 E C -0.762 175.887 176.600 0.082 0.000 1.015 13 E CA -0.266 56.157 56.400 0.038 0.000 0.823 13 E CB 0.404 30.118 29.700 0.024 0.000 1.081 13 E HN 0.653 nan 8.360 nan 0.000 0.396 14 N N 2.615 121.359 118.700 0.074 0.000 2.714 14 N HA -0.273 4.467 4.740 0.000 0.000 0.253 14 N C -1.051 174.552 175.510 0.154 0.000 1.024 14 N CA 0.619 53.722 53.050 0.087 0.000 0.726 14 N CB -1.663 36.857 38.487 0.054 0.000 0.908 14 N HN 0.453 nan 8.380 nan 0.000 0.542 15 F N 1.137 121.118 119.950 0.052 0.000 2.602 15 F HA 0.052 4.578 4.527 -0.000 0.000 0.385 15 F C 0.842 176.739 175.800 0.161 0.000 1.063 15 F CA -0.081 57.982 58.000 0.105 0.000 1.233 15 F CB 0.493 39.511 39.000 0.030 0.000 1.067 15 F HN 0.076 nan 8.300 nan 0.000 0.564 16 D N 6.911 127.014 120.400 -0.495 0.000 2.467 16 D HA 0.141 4.781 4.640 0.000 0.000 0.220 16 D C 0.751 176.727 176.300 -0.539 0.000 1.103 16 D CA -0.246 53.513 54.000 -0.402 0.000 0.886 16 D CB 0.929 41.476 40.800 -0.423 0.000 1.025 16 D HN 0.647 nan 8.370 nan 0.000 0.514 17 K N 2.021 122.254 120.400 -0.278 0.000 2.015 17 K HA -0.249 4.071 4.320 0.000 0.000 0.216 17 K C 1.917 178.547 176.600 0.050 0.000 1.052 17 K CA 1.852 58.140 56.287 0.001 0.000 0.937 17 K CB -0.119 32.504 32.500 0.206 0.000 0.719 17 K HN 0.452 nan 8.250 nan 0.000 0.446 18 A N 1.707 124.533 122.820 0.010 0.000 1.884 18 A HA -0.253 4.067 4.320 0.000 0.000 0.219 18 A C 2.075 179.666 177.584 0.011 0.000 1.197 18 A CA 1.987 54.033 52.037 0.016 0.000 0.637 18 A CB -0.632 18.354 19.000 -0.023 0.000 0.827 18 A HN 0.297 nan 8.150 nan 0.000 0.450 19 R N -2.386 118.070 120.500 -0.074 0.000 2.237 19 R HA 0.005 4.345 4.340 0.000 0.000 0.219 19 R C 1.605 178.066 176.300 0.268 0.000 1.080 19 R CA 1.052 57.117 56.100 -0.059 0.000 0.995 19 R CB -0.326 29.681 30.300 -0.489 0.000 0.875 19 R HN 0.634 nan 8.270 nan 0.000 0.462 20 F N 0.929 120.973 119.950 0.158 0.000 2.743 20 F HA 0.121 4.648 4.527 0.000 0.000 0.297 20 F C 0.863 176.796 175.800 0.221 0.000 1.131 20 F CA -0.090 58.058 58.000 0.246 0.000 1.426 20 F CB 0.364 39.424 39.000 0.101 0.000 1.116 20 F HN -0.178 nan 8.300 nan 0.000 0.583 21 S N 0.360 116.159 115.700 0.165 0.000 2.553 21 S HA 0.359 4.829 4.470 0.000 0.000 0.271 21 S C 0.545 175.117 174.600 -0.046 0.000 1.362 21 S CA 0.890 59.148 58.200 0.098 0.000 1.010 21 S CB -0.153 63.084 63.200 0.061 0.000 0.865 21 S HN 0.868 nan 8.310 nan 0.000 0.543 22 G N 1.483 110.265 108.800 -0.030 0.000 2.545 22 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 22 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 22 G C -0.462 174.319 174.900 -0.199 0.000 1.314 22 G CA -0.303 44.716 45.100 -0.135 0.000 0.906 22 G HN 0.878 nan 8.290 nan 0.000 0.563 23 T N 0.520 114.888 114.554 -0.309 0.000 2.845 23 T HA 0.546 4.896 4.350 0.000 0.000 0.288 23 T C -0.721 173.662 174.700 -0.530 0.000 0.980 23 T CA 0.492 62.386 62.100 -0.343 0.000 1.071 23 T CB 0.993 69.692 68.868 -0.280 0.000 0.941 23 T HN 0.514 nan 8.240 nan 0.000 0.487 24 W N 1.746 122.821 121.300 -0.375 0.000 2.839 24 W HA 0.494 5.154 4.660 -0.000 0.000 0.334 24 W C -1.254 175.109 176.519 -0.260 0.000 1.064 24 W CA -1.023 56.134 57.345 -0.314 0.000 1.236 24 W CB 1.300 30.380 29.460 -0.633 0.000 1.405 24 W HN 0.597 nan 8.180 nan 0.000 0.478 25 Y N 2.458 122.972 120.300 0.357 0.000 2.353 25 Y HA 0.528 5.078 4.550 0.000 0.000 0.340 25 Y C 0.701 176.920 175.900 0.532 0.000 0.972 25 Y CA -1.142 57.146 58.100 0.314 0.000 1.157 25 Y CB 0.957 39.435 38.460 0.030 0.000 1.157 25 Y HN 0.465 nan 8.280 nan 0.000 0.495 26 A N 5.253 128.483 122.820 0.684 0.000 2.522 26 A HA 0.200 4.520 4.320 0.000 0.000 0.256 26 A C 0.645 178.531 177.584 0.503 0.000 1.086 26 A CA 0.144 52.470 52.037 0.481 0.000 0.763 26 A CB 0.086 19.246 19.000 0.267 0.000 1.024 26 A HN 1.009 nan 8.150 nan 0.000 0.502 27 M N 1.436 121.256 119.600 0.366 0.000 2.449 27 M HA 0.273 4.753 4.480 0.000 0.000 0.262 27 M C 0.680 177.121 176.300 0.234 0.000 1.152 27 M CA 0.733 56.221 55.300 0.314 0.000 1.104 27 M CB 0.340 33.094 32.600 0.256 0.000 1.416 27 M HN 0.782 nan 8.290 nan 0.000 0.519 28 A N 0.703 123.662 122.820 0.231 0.000 2.569 28 A HA 0.825 5.145 4.320 0.000 0.000 0.290 28 A C -1.152 176.603 177.584 0.284 0.000 1.136 28 A CA -0.597 51.578 52.037 0.229 0.000 0.710 28 A CB 2.388 21.499 19.000 0.184 0.000 1.303 28 A HN 0.118 nan 8.150 nan 0.000 0.413 29 K N 0.293 120.843 120.400 0.251 0.000 2.546 29 K HA 0.421 4.741 4.320 0.000 0.000 0.264 29 K C -1.758 174.733 176.600 -0.181 0.000 0.937 29 K CA -0.676 55.638 56.287 0.044 0.000 0.833 29 K CB 2.014 34.554 32.500 0.067 0.000 1.378 29 K HN 0.524 nan 8.250 nan 0.000 0.432 30 K N 3.249 123.372 120.400 -0.463 0.000 2.572 30 K HA 0.229 4.549 4.320 0.000 0.000 0.244 30 K C -1.506 174.818 176.600 -0.459 0.000 0.965 30 K CA -0.414 55.542 56.287 -0.551 0.000 0.943 30 K CB 0.789 32.785 32.500 -0.839 0.000 1.154 30 K HN 0.613 nan 8.250 nan 0.000 0.447 31 D N 4.551 124.717 120.400 -0.389 0.000 2.362 31 D HA 0.212 4.852 4.640 0.000 0.000 0.242 31 D C -1.865 174.124 176.300 -0.518 0.000 1.132 31 D CA -0.608 53.058 54.000 -0.556 0.000 0.907 31 D CB 0.814 41.415 40.800 -0.331 0.000 1.195 31 D HN 0.297 nan 8.370 nan 0.000 0.429 32 P HA 0.279 nan 4.420 nan 0.000 0.325 32 P C -0.572 176.559 177.300 -0.282 0.000 1.298 32 P CA -0.564 62.299 63.100 -0.395 0.000 0.771 32 P CB 0.705 32.184 31.700 -0.368 0.000 1.389 33 E N -1.212 118.886 120.200 -0.169 0.000 2.392 33 E HA 0.447 4.797 4.350 0.000 0.000 0.256 33 E C 0.653 177.210 176.600 -0.071 0.000 1.145 33 E CA 1.099 57.438 56.400 -0.102 0.000 0.929 33 E CB -0.466 29.198 29.700 -0.061 0.000 0.998 33 E HN 0.812 nan 8.360 nan 0.000 0.442 34 G N 0.117 108.899 108.800 -0.031 0.000 2.693 34 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 34 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 34 G C -1.035 173.884 174.900 0.032 0.000 1.354 34 G CA -0.687 44.420 45.100 0.012 0.000 0.873 34 G HN 0.333 nan 8.290 nan 0.000 0.562 35 L N -0.572 120.696 121.223 0.076 0.000 2.464 35 L HA 0.892 5.232 4.340 0.000 0.000 0.264 35 L C 0.486 177.476 176.870 0.200 0.000 1.199 35 L CA 0.003 54.902 54.840 0.098 0.000 0.818 35 L CB 0.725 42.834 42.059 0.084 0.000 1.102 35 L HN 0.712 nan 8.230 nan 0.000 0.473 36 F N -0.324 119.572 119.950 -0.091 0.000 2.877 36 F HA 0.436 4.963 4.527 0.000 0.000 0.319 36 F C -0.808 174.916 175.800 -0.126 0.000 1.174 36 F CA -0.978 56.939 58.000 -0.139 0.000 0.903 36 F CB 0.945 39.847 39.000 -0.162 0.000 1.357 36 F HN 0.131 nan 8.300 nan 0.000 0.472 37 L N 2.046 122.977 121.223 -0.488 0.000 2.439 37 L HA 0.186 4.526 4.340 0.000 0.000 0.269 37 L C 0.432 177.280 176.870 -0.037 0.000 1.179 37 L CA 0.453 55.123 54.840 -0.282 0.000 0.828 37 L CB 1.174 43.020 42.059 -0.355 0.000 1.106 37 L HN 0.748 nan 8.230 nan 0.000 0.467 38 Q N 0.228 120.008 119.800 -0.034 0.000 2.462 38 Q HA 0.052 4.392 4.340 0.000 0.000 0.224 38 Q C -0.892 175.101 176.000 -0.011 0.000 0.911 38 Q CA 0.440 56.244 55.803 0.002 0.000 0.925 38 Q CB 0.839 29.561 28.738 -0.026 0.000 1.063 38 Q HN 0.879 nan 8.270 nan 0.000 0.572 39 D N -2.782 117.585 120.400 -0.055 0.000 2.879 39 D HA 0.070 4.710 4.640 0.000 0.000 0.346 39 D C -1.030 175.184 176.300 -0.144 0.000 1.390 39 D CA -0.599 53.338 54.000 -0.105 0.000 0.838 39 D CB -0.272 40.465 40.800 -0.106 0.000 1.416 39 D HN 0.036 nan 8.370 nan 0.000 0.493 40 N N -0.714 117.810 118.700 -0.294 0.000 2.735 40 N HA -0.163 4.577 4.740 0.000 0.000 0.248 40 N C -0.558 174.916 175.510 -0.060 0.000 1.083 40 N CA 0.620 53.551 53.050 -0.198 0.000 0.703 40 N CB -1.235 37.279 38.487 0.046 0.000 1.005 40 N HN 0.458 nan 8.380 nan 0.000 0.550 41 I N 0.922 121.422 120.570 -0.118 0.000 2.371 41 I HA 0.291 4.461 4.170 0.000 0.000 0.290 41 I C 0.531 176.768 176.117 0.200 0.000 1.028 41 I CA -0.347 60.972 61.300 0.032 0.000 1.345 41 I CB 1.413 39.423 38.000 0.017 0.000 1.407 41 I HN -0.233 nan 8.210 nan 0.000 0.501 42 V N 5.446 125.397 119.914 0.061 0.000 2.752 42 V HA 0.600 4.720 4.120 0.000 0.000 0.302 42 V C -0.281 175.738 176.094 -0.126 0.000 1.133 42 V CA -0.556 61.726 62.300 -0.030 0.000 0.919 42 V CB 1.853 33.614 31.823 -0.103 0.000 1.026 42 V HN 0.850 nan 8.190 nan 0.000 0.429 43 A N 3.236 125.962 122.820 -0.157 0.000 2.337 43 A HA 0.969 5.289 4.320 0.000 0.000 0.331 43 A C -0.730 176.734 177.584 -0.200 0.000 1.137 43 A CA -0.557 51.353 52.037 -0.212 0.000 0.807 43 A CB 1.713 20.573 19.000 -0.233 0.000 1.250 43 A HN 0.800 nan 8.150 nan 0.000 0.468 44 E N 0.804 120.856 120.200 -0.248 0.000 2.235 44 E HA 0.565 4.915 4.350 0.000 0.000 0.252 44 E C -1.899 174.582 176.600 -0.197 0.000 0.886 44 E CA -0.175 56.129 56.400 -0.159 0.000 0.767 44 E CB 0.425 30.041 29.700 -0.140 0.000 1.205 44 E HN 0.393 nan 8.360 nan 0.000 0.421 45 F N 2.469 122.396 119.950 -0.039 0.000 2.394 45 F HA 0.579 5.106 4.527 0.000 0.000 0.340 45 F C 0.659 176.482 175.800 0.038 0.000 1.105 45 F CA 0.030 58.053 58.000 0.038 0.000 1.124 45 F CB 1.545 40.610 39.000 0.109 0.000 1.145 45 F HN 0.444 nan 8.300 nan 0.000 0.505 46 S N 1.567 117.404 115.700 0.228 0.000 2.625 46 S HA 0.812 5.282 4.470 0.000 0.000 0.271 46 S C -1.421 173.287 174.600 0.179 0.000 1.161 46 S CA -0.950 57.347 58.200 0.162 0.000 0.820 46 S CB 1.808 65.060 63.200 0.086 0.000 1.137 46 S HN 0.658 nan 8.310 nan 0.000 0.470 47 V N 1.164 121.163 119.914 0.141 0.000 2.971 47 V HA 0.687 4.807 4.120 0.000 0.000 0.309 47 V C -1.705 174.452 176.094 0.104 0.000 1.130 47 V CA -0.570 61.814 62.300 0.141 0.000 0.964 47 V CB 1.957 33.868 31.823 0.148 0.000 1.029 47 V HN 1.228 nan 8.190 nan 0.000 0.427 48 D N 3.394 123.856 120.400 0.102 0.000 2.530 48 D HA 0.361 5.001 4.640 0.000 0.000 0.282 48 D C 0.773 177.116 176.300 0.071 0.000 1.204 48 D CA -0.176 53.872 54.000 0.079 0.000 1.093 48 D CB 0.486 41.333 40.800 0.079 0.000 1.154 48 D HN 0.372 nan 8.370 nan 0.000 0.593 49 E N -0.827 119.408 120.200 0.059 0.000 2.106 49 E HA -0.126 4.224 4.350 0.000 0.000 0.192 49 E C 2.116 178.751 176.600 0.057 0.000 0.984 49 E CA 1.932 58.363 56.400 0.051 0.000 0.806 49 E CB -0.709 29.015 29.700 0.041 0.000 0.750 49 E HN 0.745 nan 8.360 nan 0.000 0.458 50 T N -2.533 112.060 114.554 0.065 0.000 2.788 50 T HA -0.050 4.300 4.350 0.000 0.000 0.268 50 T C 1.575 176.326 174.700 0.085 0.000 1.044 50 T CA 1.735 63.877 62.100 0.071 0.000 1.139 50 T CB -0.121 68.793 68.868 0.076 0.000 0.867 50 T HN 0.271 nan 8.240 nan 0.000 0.454 51 G N 0.084 108.944 108.800 0.101 0.000 2.159 51 G HA2 -0.147 3.813 3.960 0.000 0.000 0.170 51 G HA3 -0.147 3.813 3.960 0.000 0.000 0.170 51 G C -0.198 174.801 174.900 0.165 0.000 1.007 51 G CA -0.216 44.957 45.100 0.122 0.000 0.672 51 G HN 0.632 nan 8.290 nan 0.000 0.507 52 Q N 0.285 120.184 119.800 0.165 0.000 2.304 52 Q HA 0.462 4.802 4.340 0.000 0.000 0.260 52 Q C 0.412 176.554 176.000 0.236 0.000 0.965 52 Q CA 0.127 56.056 55.803 0.209 0.000 0.898 52 Q CB 1.133 29.980 28.738 0.180 0.000 1.196 52 Q HN 0.584 nan 8.270 nan 0.000 0.402 53 M N 2.034 121.820 119.600 0.309 0.000 2.367 53 M HA 0.267 4.747 4.480 0.000 0.000 0.339 53 M C -0.590 176.007 176.300 0.495 0.000 1.177 53 M CA -0.030 55.466 55.300 0.326 0.000 1.068 53 M CB 1.077 33.782 32.600 0.175 0.000 1.602 53 M HN 0.718 nan 8.290 nan 0.000 0.457 54 S N 2.654 118.596 115.700 0.404 0.000 2.671 54 S HA 1.009 5.479 4.470 0.000 0.000 0.277 54 S C -1.333 173.369 174.600 0.170 0.000 1.165 54 S CA -0.734 57.642 58.200 0.293 0.000 0.822 54 S CB 1.895 65.156 63.200 0.101 0.000 1.150 54 S HN 1.044 nan 8.310 nan 0.000 0.479 55 A N 0.748 123.501 122.820 -0.112 0.000 2.605 55 A HA 0.800 5.120 4.320 0.000 0.000 0.294 55 A C -0.578 176.779 177.584 -0.378 0.000 1.062 55 A CA -0.403 51.391 52.037 -0.405 0.000 0.682 55 A CB 1.146 19.553 19.000 -0.988 0.000 1.278 55 A HN 1.707 nan 8.150 nan 0.000 0.410 56 T N -0.199 114.150 114.554 -0.342 0.000 2.770 56 T HA 0.752 5.102 4.350 0.000 0.000 0.283 56 T C -0.022 174.516 174.700 -0.269 0.000 0.988 56 T CA 0.150 62.087 62.100 -0.272 0.000 0.957 56 T CB 1.281 70.041 68.868 -0.180 0.000 0.930 56 T HN 1.907 nan 8.240 nan 0.000 0.443 57 A N 3.850 126.516 122.820 -0.257 0.000 2.306 57 A HA 0.777 5.097 4.320 0.000 0.000 0.314 57 A C -0.036 177.441 177.584 -0.178 0.000 1.164 57 A CA -0.846 51.056 52.037 -0.224 0.000 0.822 57 A CB 0.711 19.563 19.000 -0.247 0.000 1.130 57 A HN 0.877 nan 8.150 nan 0.000 0.496 58 K N 0.687 121.001 120.400 -0.143 0.000 2.501 58 K HA 0.672 4.992 4.320 0.000 0.000 0.252 58 K C -0.324 176.229 176.600 -0.078 0.000 0.934 58 K CA -0.370 55.856 56.287 -0.101 0.000 0.797 58 K CB 2.742 35.204 32.500 -0.063 0.000 1.270 58 K HN 1.135 nan 8.250 nan 0.000 0.431 59 G N 1.068 109.824 108.800 -0.073 0.000 2.495 59 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 59 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 59 G C -1.912 172.968 174.900 -0.033 0.000 1.397 59 G CA -0.777 44.291 45.100 -0.053 0.000 0.790 59 G HN 0.406 nan 8.290 nan 0.000 0.486 60 R N -0.486 119.999 120.500 -0.024 0.000 2.532 60 R HA 0.731 5.071 4.340 0.000 0.000 0.295 60 R C -1.443 174.820 176.300 -0.061 0.000 0.968 60 R CA -0.491 55.604 56.100 -0.008 0.000 0.916 60 R CB 1.893 32.178 30.300 -0.026 0.000 1.124 60 R HN 0.365 nan 8.270 nan 0.000 0.463 61 V N 4.206 124.095 119.914 -0.041 0.000 2.569 61 V HA 0.334 4.454 4.120 0.000 0.000 0.301 61 V C -0.552 175.543 176.094 0.001 0.000 1.044 61 V CA -0.936 61.339 62.300 -0.042 0.000 0.874 61 V CB 1.634 33.413 31.823 -0.073 0.000 1.002 61 V HN 0.715 nan 8.190 nan 0.000 0.424 62 R N 3.593 124.094 120.500 0.002 0.000 2.248 62 R HA 0.433 4.773 4.340 0.000 0.000 0.328 62 R C 0.169 176.507 176.300 0.064 0.000 1.067 62 R CA -0.154 55.971 56.100 0.041 0.000 0.924 62 R CB 0.561 30.871 30.300 0.018 0.000 1.013 62 R HN 0.599 nan 8.270 nan 0.000 0.454 63 L N 4.210 125.499 121.223 0.110 0.000 2.121 63 L HA 0.157 4.497 4.340 0.000 0.000 0.200 63 L C 1.366 178.292 176.870 0.093 0.000 1.132 63 L CA 1.352 56.236 54.840 0.073 0.000 0.782 63 L CB -0.758 41.303 42.059 0.002 0.000 0.940 63 L HN 0.707 nan 8.230 nan 0.000 0.458 64 L N -0.638 120.692 121.223 0.177 0.000 2.640 64 L HA 0.191 4.531 4.340 0.000 0.000 0.230 64 L C 0.499 177.470 176.870 0.169 0.000 1.123 64 L CA 0.201 55.144 54.840 0.171 0.000 0.900 64 L CB 0.106 42.286 42.059 0.201 0.000 1.146 64 L HN 0.426 nan 8.230 nan 0.000 0.484 65 N N -0.937 117.862 118.700 0.165 0.000 2.976 65 N HA -0.186 4.554 4.740 0.000 0.000 0.206 65 N C 0.484 176.039 175.510 0.075 0.000 0.910 65 N CA 0.782 53.889 53.050 0.096 0.000 1.030 65 N CB -0.864 37.661 38.487 0.063 0.000 1.019 65 N HN 0.235 nan 8.380 nan 0.000 0.577 66 N N -0.654 118.132 118.700 0.143 0.000 2.187 66 N HA 0.196 4.936 4.740 0.000 0.000 0.212 66 N C -1.187 174.077 175.510 -0.409 0.000 1.152 66 N CA 0.308 53.289 53.050 -0.116 0.000 0.872 66 N CB 0.273 38.670 38.487 -0.150 0.000 1.025 66 N HN 0.262 nan 8.380 nan 0.000 0.514 67 W N 0.501 121.806 121.300 0.010 0.000 3.132 67 W HA 0.375 5.035 4.660 0.000 0.000 0.337 67 W C -1.168 175.355 176.519 0.006 0.000 1.082 67 W CA -0.750 56.606 57.345 0.019 0.000 1.242 67 W CB 0.884 30.360 29.460 0.026 0.000 1.354 67 W HN -0.227 nan 8.180 nan 0.000 0.461 68 D N 2.654 123.174 120.400 0.200 0.000 2.329 68 D HA 0.410 5.050 4.640 0.000 0.000 0.232 68 D C -0.904 175.537 176.300 0.235 0.000 1.088 68 D CA -0.207 53.862 54.000 0.116 0.000 0.835 68 D CB 2.298 43.066 40.800 -0.054 0.000 1.078 68 D HN 0.236 nan 8.370 nan 0.000 0.495 69 V N 2.478 122.508 119.914 0.192 0.000 2.709 69 V HA 0.352 4.472 4.120 0.000 0.000 0.308 69 V C -0.609 175.575 176.094 0.151 0.000 1.062 69 V CA -0.664 61.757 62.300 0.201 0.000 0.901 69 V CB 1.685 33.606 31.823 0.162 0.000 1.003 69 V HN 0.622 nan 8.190 nan 0.000 0.425 70 c N 6.135 124.837 118.600 0.169 0.000 2.585 70 c HA 0.770 5.340 4.570 0.000 0.000 0.406 70 c C 0.900 175.012 174.090 0.038 0.000 1.312 70 c CA 0.203 56.598 56.329 0.110 0.000 1.924 70 c CB -0.126 42.449 42.510 0.109 0.000 2.578 70 c HN 1.133 nan 8.230 nan 0.000 0.580 71 A N 3.887 126.689 122.820 -0.030 0.000 2.337 71 A HA 0.724 5.044 4.320 0.000 0.000 0.329 71 A C -0.615 176.917 177.584 -0.086 0.000 1.146 71 A CA -0.399 51.585 52.037 -0.088 0.000 0.800 71 A CB 0.619 19.460 19.000 -0.265 0.000 1.220 71 A HN 0.882 nan 8.150 nan 0.000 0.472 72 D N 1.715 122.092 120.400 -0.038 0.000 2.575 72 D HA 0.727 5.367 4.640 0.000 0.000 0.236 72 D C -0.470 175.818 176.300 -0.021 0.000 1.075 72 D CA 0.057 54.032 54.000 -0.042 0.000 0.860 72 D CB 1.996 42.793 40.800 -0.005 0.000 1.475 72 D HN 0.687 nan 8.370 nan 0.000 0.474 73 M N -1.014 118.531 119.600 -0.093 0.000 2.603 73 M HA 0.546 5.026 4.480 0.000 0.000 0.275 73 M C -1.529 174.582 176.300 -0.315 0.000 1.226 73 M CA -1.056 54.161 55.300 -0.138 0.000 0.870 73 M CB 1.941 34.512 32.600 -0.049 0.000 1.716 73 M HN -0.034 nan 8.290 nan 0.000 0.482 74 V N -0.010 119.523 119.914 -0.636 0.000 2.919 74 V HA 1.041 5.161 4.120 0.000 0.000 0.316 74 V C 0.104 175.559 176.094 -1.066 0.000 1.077 74 V CA -0.460 61.383 62.300 -0.762 0.000 0.977 74 V CB 1.795 33.215 31.823 -0.672 0.000 1.039 74 V HN 1.083 nan 8.190 nan 0.000 0.441 75 G N 0.509 108.839 108.800 -0.783 0.000 2.719 75 G HA2 0.687 4.647 3.960 0.000 0.000 0.298 75 G HA3 0.687 4.647 3.960 0.000 0.000 0.298 75 G C -0.815 173.667 174.900 -0.697 0.000 1.411 75 G CA -0.413 44.230 45.100 -0.762 0.000 0.991 75 G HN 0.798 nan 8.290 nan 0.000 0.509 76 T N -0.899 113.334 114.554 -0.536 0.000 2.940 76 T HA 0.762 5.112 4.350 0.000 0.000 0.288 76 T C -1.078 173.313 174.700 -0.515 0.000 1.033 76 T CA -0.683 61.212 62.100 -0.341 0.000 1.033 76 T CB 1.738 70.634 68.868 0.046 0.000 1.079 76 T HN 0.296 nan 8.240 nan 0.000 0.496 77 F N 0.210 120.247 119.950 0.144 0.000 2.539 77 F HA 0.431 4.958 4.527 0.000 0.000 0.328 77 F C 0.651 176.636 175.800 0.308 0.000 1.148 77 F CA -0.938 57.204 58.000 0.237 0.000 0.940 77 F CB 1.627 40.741 39.000 0.191 0.000 1.194 77 F HN 0.460 nan 8.300 nan 0.000 0.438 78 T N 2.710 117.508 114.554 0.406 0.000 2.884 78 T HA 0.143 4.493 4.350 0.000 0.000 0.298 78 T C -0.177 174.721 174.700 0.331 0.000 0.998 78 T CA -0.271 62.014 62.100 0.308 0.000 1.124 78 T CB 0.312 69.306 68.868 0.210 0.000 0.931 78 T HN 0.363 nan 8.240 nan 0.000 0.531 79 D N 2.009 122.546 120.400 0.228 0.000 2.344 79 D HA 0.386 5.026 4.640 0.000 0.000 0.244 79 D C 0.811 177.095 176.300 -0.025 0.000 1.134 79 D CA -0.111 53.919 54.000 0.049 0.000 0.930 79 D CB 0.977 41.808 40.800 0.051 0.000 1.175 79 D HN 0.610 nan 8.370 nan 0.000 0.437 80 T N -2.349 112.108 114.554 -0.162 0.000 2.905 80 T HA 0.269 4.619 4.350 0.000 0.000 0.283 80 T C 0.983 175.614 174.700 -0.115 0.000 1.031 80 T CA -0.723 61.317 62.100 -0.101 0.000 1.002 80 T CB 1.228 70.037 68.868 -0.097 0.000 1.200 80 T HN 0.105 nan 8.240 nan 0.000 0.560 81 E N 0.444 120.595 120.200 -0.081 0.000 2.265 81 E HA -0.086 4.264 4.350 0.000 0.000 0.196 81 E C 0.222 176.756 176.600 -0.110 0.000 0.996 81 E CA 0.903 57.258 56.400 -0.074 0.000 0.832 81 E CB -0.102 29.567 29.700 -0.052 0.000 0.756 81 E HN 0.646 nan 8.360 nan 0.000 0.491 82 D N 0.676 120.976 120.400 -0.167 0.000 2.317 82 D HA 0.060 4.700 4.640 0.000 0.000 0.234 82 D C -1.804 174.326 176.300 -0.284 0.000 1.112 82 D CA -2.466 51.405 54.000 -0.214 0.000 0.840 82 D CB 1.520 42.152 40.800 -0.279 0.000 1.078 82 D HN -0.168 nan 8.370 nan 0.000 0.486 83 P HA -0.022 nan 4.420 nan 0.000 0.236 83 P C 0.523 177.704 177.300 -0.199 0.000 1.172 83 P CA 0.389 63.391 63.100 -0.163 0.000 0.759 83 P CB 0.367 32.067 31.700 -0.000 0.000 0.843 84 A N -0.707 121.937 122.820 -0.292 0.000 2.229 84 A HA 0.141 4.461 4.320 0.000 0.000 0.211 84 A C 0.950 178.305 177.584 -0.380 0.000 1.193 84 A CA 0.233 52.090 52.037 -0.300 0.000 0.879 84 A CB -0.023 18.837 19.000 -0.232 0.000 0.911 84 A HN 0.110 nan 8.150 nan 0.000 0.492 85 K N -0.347 119.718 120.400 -0.559 0.000 2.182 85 K HA 0.652 4.972 4.320 0.000 0.000 0.262 85 K C -1.667 174.688 176.600 -0.409 0.000 0.957 85 K CA -0.206 55.857 56.287 -0.374 0.000 0.842 85 K CB 1.430 33.593 32.500 -0.562 0.000 1.099 85 K HN 0.208 nan 8.250 nan 0.000 0.438 86 F N 0.976 121.081 119.950 0.258 0.000 2.588 86 F HA 0.358 4.885 4.527 0.000 0.000 0.314 86 F C 0.076 176.102 175.800 0.377 0.000 1.069 86 F CA -1.176 57.009 58.000 0.309 0.000 0.931 86 F CB 1.729 40.944 39.000 0.359 0.000 1.260 86 F HN 0.041 nan 8.300 nan 0.000 0.465 87 K N 3.416 124.110 120.400 0.489 0.000 2.263 87 K HA 0.413 4.733 4.320 0.000 0.000 0.272 87 K C -0.835 175.986 176.600 0.369 0.000 1.033 87 K CA -0.308 56.199 56.287 0.366 0.000 0.884 87 K CB 1.929 34.579 32.500 0.250 0.000 1.107 87 K HN 0.737 nan 8.250 nan 0.000 0.460 88 M N 3.040 122.830 119.600 0.317 0.000 2.268 88 M HA 0.234 4.714 4.480 0.000 0.000 0.344 88 M C -0.800 175.580 176.300 0.133 0.000 1.106 88 M CA -0.441 54.911 55.300 0.086 0.000 1.010 88 M CB 1.147 33.741 32.600 -0.010 0.000 1.649 88 M HN 0.336 nan 8.290 nan 0.000 0.443 89 K N 4.915 125.349 120.400 0.056 0.000 2.206 89 K HA 0.441 4.761 4.320 0.000 0.000 0.264 89 K C -1.999 174.692 176.600 0.152 0.000 0.967 89 K CA -0.460 55.930 56.287 0.172 0.000 0.844 89 K CB 1.124 33.746 32.500 0.203 0.000 1.099 89 K HN 0.705 nan 8.250 nan 0.000 0.441 90 Y N 1.182 121.502 120.300 0.034 0.000 2.615 90 Y HA 0.768 5.318 4.550 0.000 0.000 0.341 90 Y C -1.602 174.378 175.900 0.133 0.000 1.089 90 Y CA -1.427 56.548 58.100 -0.209 0.000 1.049 90 Y CB 0.894 39.212 38.460 -0.236 0.000 1.296 90 Y HN 0.677 nan 8.280 nan 0.000 0.470 91 W N 0.243 121.582 121.300 0.065 0.000 3.153 91 W HA 0.808 5.468 4.660 -0.000 0.000 0.316 91 W C -1.053 175.558 176.519 0.155 0.000 1.255 91 W CA -1.664 55.674 57.345 -0.012 0.000 1.192 91 W CB 0.831 30.235 29.460 -0.093 0.000 1.400 91 W HN 0.884 nan 8.180 nan 0.000 0.568 92 G N -0.047 108.985 108.800 0.388 0.000 2.511 92 G HA2 0.599 4.559 3.960 0.000 0.000 0.316 92 G HA3 0.599 4.559 3.960 0.000 0.000 0.316 92 G C -0.191 174.904 174.900 0.325 0.000 1.210 92 G CA -0.273 45.098 45.100 0.452 0.000 0.969 92 G HN 1.489 nan 8.290 nan 0.000 0.492 93 V N -3.887 116.172 119.914 0.242 0.000 3.161 93 V HA 0.460 4.580 4.120 0.000 0.000 0.221 93 V C 2.357 178.521 176.094 0.116 0.000 1.296 93 V CA 1.390 63.793 62.300 0.173 0.000 1.306 93 V CB -0.153 31.763 31.823 0.155 0.000 1.171 93 V HN 0.876 nan 8.190 nan 0.000 0.513 94 A N -0.313 122.572 122.820 0.109 0.000 2.016 94 A HA 0.282 4.602 4.320 0.000 0.000 0.217 94 A C 2.130 179.759 177.584 0.075 0.000 1.162 94 A CA 2.083 54.167 52.037 0.078 0.000 0.662 94 A CB -0.136 18.903 19.000 0.066 0.000 0.812 94 A HN 0.709 nan 8.150 nan 0.000 0.450 95 S N -3.547 112.215 115.700 0.104 0.000 2.302 95 S HA 0.191 4.661 4.470 0.000 0.000 0.258 95 S C -0.013 174.661 174.600 0.124 0.000 0.957 95 S CA -0.726 57.525 58.200 0.084 0.000 1.330 95 S CB -0.296 62.947 63.200 0.071 0.000 0.982 95 S HN 0.445 nan 8.310 nan 0.000 0.459 96 F N 3.600 123.553 119.950 0.004 0.000 2.578 96 F HA 0.233 4.760 4.527 0.000 0.000 0.381 96 F C 0.719 176.533 175.800 0.023 0.000 1.069 96 F CA 0.621 58.626 58.000 0.008 0.000 1.231 96 F CB 0.415 39.424 39.000 0.014 0.000 1.086 96 F HN 0.094 nan 8.300 nan 0.000 0.564 97 L N 5.191 126.105 121.223 -0.514 0.000 2.966 97 L HA 0.121 4.461 4.340 0.000 0.000 0.262 97 L C 0.099 176.668 176.870 -0.501 0.000 1.165 97 L CA -0.170 54.444 54.840 -0.376 0.000 0.978 97 L CB 0.096 42.033 42.059 -0.203 0.000 1.337 97 L HN 0.618 nan 8.230 nan 0.000 0.563 98 Q N 1.534 120.775 119.800 -0.932 0.000 2.230 98 Q HA 0.424 4.764 4.340 0.000 0.000 0.248 98 Q C -0.862 174.874 176.000 -0.439 0.000 0.915 98 Q CA -0.513 54.935 55.803 -0.593 0.000 0.900 98 Q CB 1.560 30.011 28.738 -0.479 0.000 1.229 98 Q HN 0.076 nan 8.270 nan 0.000 0.439 99 K N 1.120 121.360 120.400 -0.267 0.000 2.156 99 K HA 0.810 5.130 4.320 0.000 0.000 0.250 99 K C -0.526 175.848 176.600 -0.376 0.000 0.955 99 K CA -0.752 55.377 56.287 -0.264 0.000 0.855 99 K CB 1.953 34.380 32.500 -0.122 0.000 1.101 99 K HN 0.852 nan 8.250 nan 0.000 0.434 100 G N 0.657 109.039 108.800 -0.697 0.000 2.682 100 G HA2 0.338 4.298 3.960 0.000 0.000 0.290 100 G HA3 0.338 4.298 3.960 0.000 0.000 0.290 100 G C -1.572 173.235 174.900 -0.155 0.000 1.425 100 G CA -0.651 44.183 45.100 -0.444 0.000 0.807 100 G HN 0.492 nan 8.290 nan 0.000 0.482 101 N N 1.112 119.914 118.700 0.170 0.000 2.480 101 N HA 0.426 5.166 4.740 0.000 0.000 0.289 101 N C -1.845 173.839 175.510 0.291 0.000 1.073 101 N CA -0.432 52.763 53.050 0.241 0.000 0.885 101 N CB 2.518 41.087 38.487 0.136 0.000 1.421 101 N HN 0.407 nan 8.380 nan 0.000 0.503 102 D N 0.346 120.943 120.400 0.328 0.000 2.527 102 D HA 0.285 4.925 4.640 0.000 0.000 0.233 102 D C -0.774 175.652 176.300 0.211 0.000 1.063 102 D CA -0.292 53.858 54.000 0.250 0.000 0.880 102 D CB 1.892 42.865 40.800 0.288 0.000 1.457 102 D HN 0.219 nan 8.370 nan 0.000 0.475 103 D N 0.191 120.643 120.400 0.086 0.000 2.382 103 D HA 0.152 4.792 4.640 0.000 0.000 0.245 103 D C -0.342 176.039 176.300 0.136 0.000 1.120 103 D CA 0.476 54.525 54.000 0.080 0.000 0.890 103 D CB 0.461 41.114 40.800 -0.244 0.000 1.201 103 D HN 0.273 nan 8.370 nan 0.000 0.433 104 H N 1.973 121.224 119.070 0.303 0.000 2.991 104 H HA 0.287 4.843 4.556 0.000 0.000 0.304 104 H C -1.382 174.262 175.328 0.527 0.000 1.040 104 H CA -0.720 55.528 56.048 0.334 0.000 1.410 104 H CB 0.221 30.266 29.762 0.472 0.000 1.529 104 H HN 0.211 nan 8.280 nan 0.000 0.509 105 W N 5.871 127.063 121.300 -0.180 0.000 2.520 105 W HA 0.361 5.022 4.660 0.001 0.000 0.323 105 W C -0.649 175.680 176.519 -0.316 0.000 1.062 105 W CA -1.193 56.075 57.345 -0.129 0.000 1.215 105 W CB 0.975 30.449 29.460 0.023 0.000 1.340 105 W HN 0.450 nan 8.180 nan 0.000 0.516 106 I N 4.870 125.335 120.570 -0.175 0.000 2.282 106 I HA 0.027 4.197 4.170 0.000 0.000 0.290 106 I C 0.907 176.926 176.117 -0.165 0.000 1.090 106 I CA -0.384 60.712 61.300 -0.340 0.000 1.231 106 I CB 0.288 37.821 38.000 -0.778 0.000 1.434 106 I HN 0.212 nan 8.210 nan 0.000 0.487 107 V N 4.614 124.495 119.914 -0.055 0.000 2.307 107 V HA -0.113 4.007 4.120 0.000 0.000 0.245 107 V C 0.750 176.816 176.094 -0.047 0.000 1.045 107 V CA 1.743 64.027 62.300 -0.028 0.000 1.024 107 V CB -0.397 31.411 31.823 -0.024 0.000 0.651 107 V HN 0.756 nan 8.190 nan 0.000 0.449 108 D N -2.669 117.700 120.400 -0.052 0.000 2.671 108 D HA 0.548 5.188 4.640 0.000 0.000 0.273 108 D C -0.892 175.284 176.300 -0.206 0.000 1.264 108 D CA 0.279 54.253 54.000 -0.044 0.000 0.788 108 D CB 2.360 43.216 40.800 0.094 0.000 1.324 108 D HN 0.158 nan 8.370 nan 0.000 0.424 109 T N -0.652 113.677 114.554 -0.375 0.000 2.927 109 T HA 0.352 4.703 4.350 0.000 0.000 0.350 109 T C -1.568 172.766 174.700 -0.610 0.000 1.746 109 T CA -0.359 61.250 62.100 -0.818 0.000 1.081 109 T CB 0.852 69.388 68.868 -0.553 0.000 1.551 109 T HN 0.382 nan 8.240 nan 0.000 0.489 110 D N 1.133 121.205 120.400 -0.547 0.000 2.479 110 D HA 0.205 4.846 4.640 0.000 0.000 0.218 110 D C 0.893 177.344 176.300 0.253 0.000 1.177 110 D CA -0.010 54.014 54.000 0.040 0.000 0.830 110 D CB -0.386 40.601 40.800 0.311 0.000 1.014 110 D HN 0.679 nan 8.370 nan 0.000 0.503 111 Y N 0.397 120.813 120.300 0.194 0.000 2.865 111 Y HA -0.368 4.182 4.550 -0.000 0.000 0.480 111 Y C 0.712 176.702 175.900 0.151 0.000 1.252 111 Y CA 1.860 60.126 58.100 0.277 0.000 2.596 111 Y CB -1.625 36.909 38.460 0.123 0.000 0.917 111 Y HN 0.353 nan 8.280 nan 0.000 0.522 112 D N -1.879 118.663 120.400 0.236 0.000 2.462 112 D HA 0.353 4.993 4.640 0.000 0.000 0.221 112 D C 0.987 177.332 176.300 0.074 0.000 1.173 112 D CA 0.932 54.964 54.000 0.053 0.000 0.831 112 D CB 0.636 41.464 40.800 0.046 0.000 1.001 112 D HN 0.379 nan 8.370 nan 0.000 0.499 113 T N -1.508 113.188 114.554 0.235 0.000 3.236 113 T HA 0.169 4.519 4.350 0.000 0.000 0.265 113 T C -0.980 174.065 174.700 0.576 0.000 0.912 113 T CA 0.040 62.336 62.100 0.327 0.000 0.946 113 T CB 0.555 69.642 68.868 0.365 0.000 1.241 113 T HN 0.376 nan 8.240 nan 0.000 0.513 114 Y N -0.465 120.163 120.300 0.548 0.000 2.702 114 Y HA 0.742 5.292 4.550 -0.000 0.000 0.336 114 Y C -1.950 174.080 175.900 0.216 0.000 1.203 114 Y CA -1.655 56.748 58.100 0.505 0.000 1.072 114 Y CB 0.651 39.259 38.460 0.247 0.000 1.327 114 Y HN 0.073 nan 8.280 nan 0.000 0.456 115 A N 1.440 124.155 122.820 -0.175 0.000 2.549 115 A HA 0.777 5.098 4.320 0.000 0.000 0.297 115 A C -2.159 175.464 177.584 0.065 0.000 1.061 115 A CA -0.798 51.030 52.037 -0.348 0.000 0.690 115 A CB 1.768 20.418 19.000 -0.583 0.000 1.287 115 A HN 0.992 nan 8.150 nan 0.000 0.402 116 V N 2.648 122.594 119.914 0.054 0.000 2.448 116 V HA 0.526 4.646 4.120 0.000 0.000 0.295 116 V C -0.014 176.113 176.094 0.056 0.000 1.025 116 V CA -0.509 61.849 62.300 0.096 0.000 0.859 116 V CB 1.411 33.294 31.823 0.099 0.000 0.988 116 V HN 0.931 nan 8.190 nan 0.000 0.431 117 Q N 3.542 123.404 119.800 0.103 0.000 2.297 117 Q HA 0.579 4.919 4.340 0.000 0.000 0.269 117 Q C -2.081 173.978 176.000 0.098 0.000 1.051 117 Q CA -0.602 55.243 55.803 0.071 0.000 0.869 117 Q CB 2.848 31.738 28.738 0.253 0.000 1.346 117 Q HN 0.750 nan 8.270 nan 0.000 0.457 118 Y N -0.422 119.773 120.300 -0.176 0.000 2.604 118 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 118 Y C -1.694 173.933 175.900 -0.454 0.000 1.158 118 Y CA -0.379 57.563 58.100 -0.262 0.000 1.056 118 Y CB 2.025 40.407 38.460 -0.131 0.000 1.330 118 Y HN 0.563 nan 8.280 nan 0.000 0.457 119 S N 4.220 119.051 115.700 -1.449 0.000 2.545 119 S HA 0.299 4.769 4.470 0.000 0.000 0.259 119 S C -1.618 172.208 174.600 -1.290 0.000 1.092 119 S CA -0.523 56.922 58.200 -1.258 0.000 1.054 119 S CB 0.099 62.547 63.200 -1.254 0.000 1.146 119 S HN 0.934 nan 8.310 nan 0.000 0.447 120 c N 5.133 123.104 118.600 -1.048 0.000 2.527 120 c HA 0.589 5.160 4.570 0.000 0.000 0.396 120 c C 1.489 175.360 174.090 -0.365 0.000 1.289 120 c CA -0.225 55.744 56.329 -0.600 0.000 2.047 120 c CB -0.183 42.109 42.510 -0.364 0.000 2.568 120 c HN 1.094 nan 8.230 nan 0.000 0.573 121 R N 1.877 122.243 120.500 -0.224 0.000 2.373 121 R HA 0.397 4.737 4.340 0.000 0.000 0.221 121 R C -1.061 175.203 176.300 -0.059 0.000 0.893 121 R CA -0.078 55.963 56.100 -0.099 0.000 1.049 121 R CB 0.414 30.695 30.300 -0.032 0.000 1.119 121 R HN 0.548 nan 8.270 nan 0.000 0.535 122 L N 0.889 122.068 121.223 -0.073 0.000 2.676 122 L HA 0.337 4.677 4.340 0.000 0.000 0.262 122 L C -1.621 175.224 176.870 -0.042 0.000 0.932 122 L CA -0.265 54.550 54.840 -0.043 0.000 0.932 122 L CB 1.811 43.851 42.059 -0.032 0.000 1.355 122 L HN -0.110 nan 8.230 nan 0.000 0.421 123 L N 4.355 125.560 121.223 -0.030 0.000 2.312 123 L HA 0.459 4.799 4.340 0.000 0.000 0.281 123 L C 0.325 177.184 176.870 -0.018 0.000 1.070 123 L CA -0.651 54.174 54.840 -0.025 0.000 0.805 123 L CB 1.113 43.160 42.059 -0.020 0.000 1.174 123 L HN 0.648 nan 8.230 nan 0.000 0.434 124 N N 1.844 120.534 118.700 -0.017 0.000 2.371 124 N HA 0.095 4.835 4.740 0.000 0.000 0.243 124 N C 1.113 176.615 175.510 -0.013 0.000 1.287 124 N CA -0.196 52.846 53.050 -0.013 0.000 0.911 124 N CB 0.989 39.470 38.487 -0.010 0.000 1.142 124 N HN 0.547 nan 8.380 nan 0.000 0.451 125 L N 0.277 121.494 121.223 -0.010 0.000 2.187 125 L HA -0.201 4.139 4.340 0.000 0.000 0.213 125 L C 1.242 178.106 176.870 -0.011 0.000 1.100 125 L CA 1.239 56.074 54.840 -0.009 0.000 0.765 125 L CB -0.352 41.703 42.059 -0.007 0.000 0.904 125 L HN 0.598 nan 8.230 nan 0.000 0.437 126 D N -1.264 119.128 120.400 -0.013 0.000 2.340 126 D HA 0.047 4.687 4.640 0.000 0.000 0.220 126 D C 1.429 177.714 176.300 -0.025 0.000 1.039 126 D CA 0.826 54.816 54.000 -0.015 0.000 0.866 126 D CB 0.394 41.187 40.800 -0.011 0.000 0.913 126 D HN 0.275 nan 8.370 nan 0.000 0.523 127 G N 0.205 108.988 108.800 -0.029 0.000 2.232 127 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 127 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 127 G C 0.579 175.440 174.900 -0.064 0.000 0.996 127 G CA 0.313 45.385 45.100 -0.047 0.000 0.626 127 G HN 0.776 nan 8.290 nan 0.000 0.509 128 T N -1.457 113.073 114.554 -0.041 0.000 2.860 128 T HA 0.441 4.791 4.350 0.000 0.000 0.299 128 T C 0.898 175.597 174.700 -0.002 0.000 1.045 128 T CA 0.159 62.247 62.100 -0.020 0.000 1.071 128 T CB 1.635 70.509 68.868 0.009 0.000 0.985 128 T HN 1.036 nan 8.240 nan 0.000 0.537 129 c N 2.324 120.949 118.600 0.042 0.000 2.629 129 c HA 0.606 5.176 4.570 0.000 0.000 0.410 129 c C 1.731 175.825 174.090 0.007 0.000 1.339 129 c CA 0.161 56.509 56.329 0.032 0.000 1.810 129 c CB -1.272 41.297 42.510 0.099 0.000 2.549 129 c HN 1.060 nan 8.230 nan 0.000 0.589 130 A N 3.378 126.186 122.820 -0.019 0.000 1.911 130 A HA 0.184 4.504 4.320 0.000 0.000 0.212 130 A C 0.510 178.069 177.584 -0.041 0.000 1.189 130 A CA 0.979 53.002 52.037 -0.024 0.000 0.639 130 A CB -0.089 18.897 19.000 -0.023 0.000 0.839 130 A HN 0.842 nan 8.150 nan 0.000 0.449 131 D N -0.679 119.686 120.400 -0.059 0.000 2.696 131 D HA 0.537 5.177 4.640 0.000 0.000 0.251 131 D C -0.737 175.481 176.300 -0.136 0.000 1.188 131 D CA 0.241 54.191 54.000 -0.084 0.000 0.876 131 D CB 1.667 42.428 40.800 -0.066 0.000 1.334 131 D HN 0.267 nan 8.370 nan 0.000 0.540 132 S N 1.940 117.535 115.700 -0.175 0.000 2.618 132 S HA 0.854 5.324 4.470 0.000 0.000 0.277 132 S C -1.225 173.197 174.600 -0.297 0.000 1.138 132 S CA -0.870 57.142 58.200 -0.315 0.000 0.844 132 S CB 1.476 64.495 63.200 -0.302 0.000 1.127 132 S HN 0.524 nan 8.310 nan 0.000 0.474 133 Y N -1.367 118.604 120.300 -0.547 0.000 2.597 133 Y HA 0.866 5.416 4.550 0.000 0.000 0.340 133 Y C -0.793 174.793 175.900 -0.523 0.000 1.097 133 Y CA -0.718 57.040 58.100 -0.571 0.000 1.037 133 Y CB 1.369 39.425 38.460 -0.674 0.000 1.305 133 Y HN 1.035 nan 8.280 nan 0.000 0.463 134 S N 1.964 117.439 115.700 -0.375 0.000 2.533 134 S HA 0.751 5.221 4.470 0.000 0.000 0.271 134 S C -2.167 172.238 174.600 -0.324 0.000 1.143 134 S CA -0.583 57.468 58.200 -0.248 0.000 0.891 134 S CB 0.607 63.803 63.200 -0.006 0.000 1.105 134 S HN 0.571 nan 8.310 nan 0.000 0.468 135 F N 2.087 122.041 119.950 0.007 0.000 2.507 135 F HA 0.649 5.176 4.527 -0.000 0.000 0.327 135 F C 0.031 175.708 175.800 -0.205 0.000 1.068 135 F CA -0.833 57.041 58.000 -0.210 0.000 0.965 135 F CB 2.023 40.533 39.000 -0.817 0.000 1.192 135 F HN 0.330 nan 8.300 nan 0.000 0.476 136 V N 3.836 123.792 119.914 0.070 0.000 2.328 136 V HA 0.304 4.424 4.120 0.000 0.000 0.278 136 V C -0.591 175.553 176.094 0.082 0.000 1.021 136 V CA -0.620 61.719 62.300 0.064 0.000 0.838 136 V CB 0.340 32.201 31.823 0.063 0.000 0.999 136 V HN 0.436 nan 8.190 nan 0.000 0.447 137 F N 2.610 122.706 119.950 0.243 0.000 2.399 137 F HA 0.701 5.228 4.527 -0.000 0.000 0.328 137 F C 0.643 176.710 175.800 0.444 0.000 1.084 137 F CA -0.330 57.837 58.000 0.278 0.000 1.053 137 F CB 2.019 41.018 39.000 -0.002 0.000 1.209 137 F HN 0.421 nan 8.300 nan 0.000 0.502 138 S N 1.712 117.903 115.700 0.819 0.000 2.548 138 S HA 0.423 4.893 4.470 0.000 0.000 0.276 138 S C 0.617 175.522 174.600 0.508 0.000 1.129 138 S CA -0.792 57.794 58.200 0.645 0.000 0.931 138 S CB 1.239 64.667 63.200 0.380 0.000 1.068 138 S HN 0.607 nan 8.310 nan 0.000 0.480 139 R N 1.571 122.176 120.500 0.175 0.000 2.189 139 R HA 0.119 4.460 4.340 0.000 0.000 0.218 139 R C -0.222 176.088 176.300 0.015 0.000 1.074 139 R CA 0.548 56.557 56.100 -0.151 0.000 0.991 139 R CB -0.337 29.734 30.300 -0.382 0.000 0.883 139 R HN 0.608 nan 8.270 nan 0.000 0.457 140 D N 0.634 121.056 120.400 0.037 0.000 2.440 140 D HA 0.149 4.789 4.640 0.000 0.000 0.239 140 D C -1.890 174.341 176.300 -0.115 0.000 1.084 140 D CA -2.319 51.642 54.000 -0.065 0.000 0.843 140 D CB 2.028 42.809 40.800 -0.031 0.000 1.097 140 D HN -0.107 nan 8.370 nan 0.000 0.531 141 P HA -0.006 nan 4.420 nan 0.000 0.239 141 P C 0.502 177.679 177.300 -0.206 0.000 1.184 141 P CA 0.273 63.120 63.100 -0.422 0.000 0.760 141 P CB 0.515 31.667 31.700 -0.913 0.000 0.884 142 N N -0.189 118.427 118.700 -0.140 0.000 2.336 142 N HA 0.130 4.870 4.740 0.000 0.000 0.189 142 N C 1.153 176.650 175.510 -0.022 0.000 1.113 142 N CA 0.980 53.986 53.050 -0.072 0.000 0.858 142 N CB 0.702 39.148 38.487 -0.069 0.000 0.970 142 N HN 0.221 nan 8.380 nan 0.000 0.471 143 G N 0.087 108.888 108.800 0.001 0.000 2.343 143 G HA2 -0.011 3.949 3.960 0.000 0.000 0.465 143 G HA3 -0.011 3.949 3.960 0.000 0.000 0.465 143 G C -1.602 173.330 174.900 0.053 0.000 1.282 143 G CA -0.887 44.235 45.100 0.035 0.000 0.996 143 G HN 0.028 nan 8.290 nan 0.000 0.521 144 L N 0.762 122.016 121.223 0.053 0.000 2.330 144 L HA 0.612 4.952 4.340 0.000 0.000 0.271 144 L C -1.964 174.920 176.870 0.023 0.000 1.013 144 L CA -2.000 52.874 54.840 0.056 0.000 0.816 144 L CB 2.216 44.305 42.059 0.049 0.000 1.287 144 L HN 0.408 nan 8.230 nan 0.000 0.435 145 P HA 0.254 nan 4.420 nan 0.000 0.276 145 P C -2.258 175.030 177.300 -0.020 0.000 1.261 145 P CA -1.387 61.716 63.100 0.005 0.000 0.800 145 P CB 0.159 31.870 31.700 0.019 0.000 1.066 146 P HA -0.209 nan 4.420 nan 0.000 0.215 146 P C 1.454 178.723 177.300 -0.052 0.000 1.157 146 P CA 1.362 64.442 63.100 -0.033 0.000 0.868 146 P CB -0.001 31.686 31.700 -0.021 0.000 0.788 147 E N 0.473 120.649 120.200 -0.040 0.000 2.086 147 E HA -0.263 4.087 4.350 0.000 0.000 0.205 147 E C 1.860 178.386 176.600 -0.123 0.000 1.027 147 E CA 2.394 58.763 56.400 -0.051 0.000 0.830 147 E CB -1.279 28.414 29.700 -0.012 0.000 0.751 147 E HN 0.147 nan 8.360 nan 0.000 0.456 148 A N -0.044 122.682 122.820 -0.155 0.000 1.898 148 A HA -0.141 4.179 4.320 0.000 0.000 0.214 148 A C 2.175 179.562 177.584 -0.327 0.000 1.183 148 A CA 1.467 53.288 52.037 -0.361 0.000 0.622 148 A CB -0.595 18.254 19.000 -0.251 0.000 0.824 148 A HN 0.395 nan 8.150 nan 0.000 0.444 149 Q N -0.307 119.392 119.800 -0.169 0.000 2.152 149 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 149 Q C 2.124 178.037 176.000 -0.143 0.000 0.985 149 Q CA 1.667 57.392 55.803 -0.130 0.000 0.863 149 Q CB -0.169 28.524 28.738 -0.075 0.000 0.904 149 Q HN 0.477 nan 8.270 nan 0.000 0.422 150 K N 1.023 121.340 120.400 -0.138 0.000 2.025 150 K HA -0.093 4.227 4.320 0.000 0.000 0.207 150 K C 1.875 178.397 176.600 -0.129 0.000 1.049 150 K CA 1.106 57.326 56.287 -0.111 0.000 0.933 150 K CB -0.080 32.370 32.500 -0.083 0.000 0.714 150 K HN 0.251 nan 8.250 nan 0.000 0.438 151 I N 0.819 121.278 120.570 -0.184 0.000 2.353 151 I HA -0.222 3.948 4.170 0.000 0.000 0.248 151 I C 2.248 178.273 176.117 -0.154 0.000 1.119 151 I CA 0.485 61.687 61.300 -0.163 0.000 1.417 151 I CB -0.175 37.706 38.000 -0.199 0.000 1.078 151 I HN -0.146 nan 8.210 nan 0.000 0.421 152 V N 0.850 120.630 119.914 -0.224 0.000 2.261 152 V HA -0.304 3.816 4.120 0.000 0.000 0.246 152 V C 2.630 178.631 176.094 -0.155 0.000 1.047 152 V CA 1.970 64.176 62.300 -0.156 0.000 1.015 152 V CB -0.839 30.888 31.823 -0.161 0.000 0.642 152 V HN 0.379 nan 8.190 nan 0.000 0.446 153 R N -0.271 120.139 120.500 -0.150 0.000 2.103 153 R HA -0.294 4.047 4.340 0.000 0.000 0.242 153 R C 2.452 178.686 176.300 -0.110 0.000 1.142 153 R CA 2.317 58.337 56.100 -0.133 0.000 0.960 153 R CB -0.240 29.999 30.300 -0.102 0.000 0.858 153 R HN 0.550 nan 8.270 nan 0.000 0.439 154 Q N 0.057 119.801 119.800 -0.093 0.000 2.172 154 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 154 Q C 1.837 177.788 176.000 -0.082 0.000 0.964 154 Q CA 1.391 57.150 55.803 -0.073 0.000 0.855 154 Q CB 0.116 28.820 28.738 -0.056 0.000 0.918 154 Q HN 0.228 nan 8.270 nan 0.000 0.444 155 R N 0.015 120.462 120.500 -0.088 0.000 2.066 155 R HA -0.109 4.231 4.340 0.000 0.000 0.232 155 R C 2.281 178.501 176.300 -0.134 0.000 1.131 155 R CA 1.564 57.602 56.100 -0.104 0.000 0.955 155 R CB -0.515 29.745 30.300 -0.068 0.000 0.851 155 R HN 0.497 nan 8.270 nan 0.000 0.432 156 Q N 0.886 120.608 119.800 -0.131 0.000 1.998 156 Q HA -0.248 4.092 4.340 0.000 0.000 0.209 156 Q C 2.079 178.033 176.000 -0.076 0.000 1.002 156 Q CA 1.858 57.603 55.803 -0.096 0.000 0.858 156 Q CB -0.240 28.364 28.738 -0.225 0.000 0.932 156 Q HN 0.226 nan 8.270 nan 0.000 0.416 157 E N 0.853 121.008 120.200 -0.075 0.000 2.136 157 E HA -0.274 4.076 4.350 0.000 0.000 0.208 157 E C 1.709 178.251 176.600 -0.096 0.000 1.035 157 E CA 1.894 58.257 56.400 -0.061 0.000 0.838 157 E CB -0.043 29.626 29.700 -0.051 0.000 0.748 157 E HN 0.279 nan 8.360 nan 0.000 0.459 158 E N -0.734 119.381 120.200 -0.143 0.000 2.153 158 E HA -0.117 4.233 4.350 0.000 0.000 0.194 158 E C 1.761 178.082 176.600 -0.465 0.000 0.988 158 E CA 1.021 57.296 56.400 -0.208 0.000 0.811 158 E CB -0.045 29.539 29.700 -0.193 0.000 0.746 158 E HN 0.304 nan 8.360 nan 0.000 0.466 159 L N -0.658 120.232 121.223 -0.556 0.000 2.554 159 L HA 0.038 4.378 4.340 0.000 0.000 0.226 159 L C 0.200 176.841 176.870 -0.381 0.000 1.137 159 L CA -0.197 54.101 54.840 -0.904 0.000 0.863 159 L CB -0.121 41.486 42.059 -0.754 0.000 0.985 159 L HN 0.202 nan 8.230 nan 0.000 0.451 160 c N 0.081 118.582 118.600 -0.164 0.000 4.424 160 c HA -0.148 4.422 4.570 0.000 0.000 0.304 160 c C 1.084 175.177 174.090 0.004 0.000 1.344 160 c CA 0.008 56.323 56.329 -0.023 0.000 2.033 160 c CB -3.034 39.508 42.510 0.054 0.000 1.264 160 c HN 0.534 nan 8.230 nan 0.000 0.750 161 L N -1.068 120.176 121.223 0.034 0.000 3.259 161 L HA 0.384 4.724 4.340 0.000 0.000 0.292 161 L C 1.411 178.423 176.870 0.236 0.000 1.219 161 L CA 0.519 55.414 54.840 0.093 0.000 1.035 161 L CB 0.021 42.124 42.059 0.073 0.000 1.424 161 L HN 0.539 nan 8.230 nan 0.000 0.603 162 A N 0.588 123.491 122.820 0.138 0.000 2.511 162 A HA 0.342 4.662 4.320 0.000 0.000 0.242 162 A C 1.111 178.753 177.584 0.097 0.000 1.069 162 A CA 0.410 52.508 52.037 0.102 0.000 0.763 162 A CB 0.092 19.105 19.000 0.022 0.000 1.001 162 A HN 0.576 nan 8.150 nan 0.000 0.498 163 R N -0.013 120.550 120.500 0.104 0.000 3.590 163 R HA -0.194 4.146 4.340 0.000 0.000 0.463 163 R C 1.145 177.501 176.300 0.094 0.000 0.657 163 R CA 1.935 58.080 56.100 0.076 0.000 1.512 163 R CB -1.252 29.072 30.300 0.040 0.000 2.154 163 R HN 0.901 nan 8.270 nan 0.000 0.409 164 Q N -0.431 119.448 119.800 0.131 0.000 2.408 164 Q HA 0.116 4.456 4.340 0.000 0.000 0.205 164 Q C -0.018 175.978 176.000 -0.006 0.000 0.919 164 Q CA 0.348 56.167 55.803 0.027 0.000 0.932 164 Q CB 0.338 29.040 28.738 -0.061 0.000 1.058 164 Q HN 0.341 nan 8.270 nan 0.000 0.517 165 Y N 1.324 121.605 120.300 -0.032 0.000 2.281 165 Y HA 0.181 4.731 4.550 0.000 0.000 0.337 165 Y C 0.627 176.518 175.900 -0.015 0.000 1.304 165 Y CA -0.456 57.626 58.100 -0.030 0.000 1.465 165 Y CB 0.606 39.053 38.460 -0.021 0.000 1.350 165 Y HN -0.021 nan 8.280 nan 0.000 0.575 166 R N -0.119 120.480 120.500 0.163 0.000 2.643 166 R HA 0.572 4.912 4.340 0.000 0.000 0.269 166 R C -2.255 174.113 176.300 0.113 0.000 1.037 166 R CA -0.943 55.220 56.100 0.105 0.000 0.894 166 R CB 0.771 31.104 30.300 0.054 0.000 1.238 166 R HN 0.550 nan 8.270 nan 0.000 0.459 167 L N 2.553 123.832 121.223 0.093 0.000 2.439 167 L HA 0.341 4.681 4.340 0.000 0.000 0.269 167 L C 0.150 177.076 176.870 0.094 0.000 1.179 167 L CA -0.404 54.496 54.840 0.102 0.000 0.828 167 L CB 0.490 42.599 42.059 0.083 0.000 1.106 167 L HN 0.482 nan 8.230 nan 0.000 0.467 168 I N 2.394 123.034 120.570 0.117 0.000 2.336 168 I HA 0.185 4.355 4.170 0.000 0.000 0.292 168 I C -0.097 176.041 176.117 0.036 0.000 0.991 168 I CA -0.758 60.584 61.300 0.069 0.000 1.227 168 I CB 1.662 39.712 38.000 0.083 0.000 1.366 168 I HN 0.247 nan 8.210 nan 0.000 0.466 169 V N 6.035 125.941 119.914 -0.014 0.000 2.655 169 V HA -0.010 4.110 4.120 0.000 0.000 0.300 169 V C 0.458 176.505 176.094 -0.077 0.000 1.044 169 V CA 0.035 62.334 62.300 -0.000 0.000 1.095 169 V CB 0.023 31.840 31.823 -0.009 0.000 0.952 169 V HN 0.643 nan 8.190 nan 0.000 0.485 170 H N 4.119 123.239 119.070 0.082 0.000 2.471 170 H HA 0.192 4.748 4.556 0.000 0.000 0.234 170 H C 0.455 175.835 175.328 0.086 0.000 1.388 170 H CA -0.411 55.696 56.048 0.099 0.000 1.198 170 H CB 0.428 30.254 29.762 0.107 0.000 1.714 170 H HN 0.868 nan 8.280 nan 0.000 0.536 171 N N -0.269 118.527 118.700 0.161 0.000 2.509 171 N HA 0.017 4.757 4.740 0.000 0.000 0.239 171 N C 1.303 176.914 175.510 0.167 0.000 1.215 171 N CA 0.317 53.452 53.050 0.141 0.000 0.882 171 N CB -0.318 38.234 38.487 0.108 0.000 1.189 171 N HN 0.357 nan 8.380 nan 0.000 0.490 172 G N 0.050 108.963 108.800 0.188 0.000 2.468 172 G HA2 -0.430 3.530 3.960 0.000 0.000 0.311 172 G HA3 -0.430 3.530 3.960 0.000 0.000 0.311 172 G C 0.499 175.491 174.900 0.153 0.000 0.942 172 G CA 1.046 46.245 45.100 0.165 0.000 0.893 172 G HN 0.656 nan 8.290 nan 0.000 0.513 173 Y N -0.070 120.265 120.300 0.059 0.000 2.070 173 Y HA -0.091 4.459 4.550 0.000 0.000 0.280 173 Y C 2.460 178.383 175.900 0.038 0.000 1.148 173 Y CA 1.322 59.446 58.100 0.040 0.000 1.125 173 Y CB -0.509 37.969 38.460 0.030 0.000 0.975 173 Y HN 0.405 nan 8.280 nan 0.000 0.492 174 c N 0.000 118.651 118.600 0.084 0.000 2.653 174 c HA 0.000 4.570 4.570 0.000 0.000 0.325 174 c CA 0.000 56.312 56.329 -0.028 0.000 1.963 174 c CB 0.000 42.562 42.510 0.086 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568