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 2qs7_1_B DATA FIRST_RESID 6 DATA SEQUENCE KKKLSIIVFS GTIDKLXPVG ILTSGAAASG YEVNLFFTFW GLQAITKRSL DATA SEQUENCE NSQQPPQIDK NYEQXGPIXX QKXQEXKYPX WHQLVQQAKE IGEVKVFACS DATA SEQUENCE TTXEFFGIKR EDLAEFVDDV VGVATFLDRA EGGTTLFI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.500 176.600 -0.167 0.000 0.988 6 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 6 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 7 K N 2.854 123.055 120.400 -0.332 0.000 2.382 7 K HA 0.199 4.518 4.320 -0.002 0.000 0.275 7 K C -0.442 175.915 176.600 -0.404 0.000 1.009 7 K CA 0.353 56.290 56.287 -0.583 0.000 0.970 7 K CB 0.801 32.487 32.500 -1.355 0.000 0.934 7 K HN 0.642 nan 8.250 nan 0.000 0.479 8 K N 1.431 121.782 120.400 -0.081 0.000 2.468 8 K HA 0.669 4.988 4.320 -0.002 0.000 0.252 8 K C -1.943 174.869 176.600 0.353 0.000 0.932 8 K CA -0.833 55.561 56.287 0.178 0.000 0.794 8 K CB 1.429 33.987 32.500 0.095 0.000 1.241 8 K HN 0.436 nan 8.250 nan 0.000 0.428 9 L N 2.340 123.775 121.223 0.354 0.000 2.381 9 L HA 0.558 4.897 4.340 -0.002 0.000 0.274 9 L C -1.601 175.397 176.870 0.213 0.000 0.988 9 L CA 0.098 55.080 54.840 0.236 0.000 0.824 9 L CB 2.147 44.276 42.059 0.118 0.000 1.263 9 L HN 0.606 nan 8.230 nan 0.000 0.410 10 S N 5.877 121.717 115.700 0.234 0.000 2.521 10 S HA 0.768 5.237 4.470 -0.002 0.000 0.295 10 S C -0.683 174.116 174.600 0.331 0.000 1.098 10 S CA -0.454 57.954 58.200 0.347 0.000 0.999 10 S CB 1.416 64.886 63.200 0.450 0.000 1.034 10 S HN 0.509 nan 8.310 nan 0.000 0.483 11 I N 2.671 123.441 120.570 0.333 0.000 2.499 11 I HA 0.417 4.586 4.170 -0.002 0.000 0.288 11 I C -0.947 175.286 176.117 0.193 0.000 1.048 11 I CA -0.662 60.755 61.300 0.195 0.000 1.062 11 I CB 1.742 39.767 38.000 0.041 0.000 1.238 11 I HN 0.496 nan 8.210 nan 0.000 0.426 12 I N 6.572 127.179 120.570 0.063 0.000 2.308 12 I HA 0.144 4.313 4.170 -0.002 0.000 0.293 12 I C -0.109 175.816 176.117 -0.319 0.000 1.078 12 I CA -0.492 60.726 61.300 -0.137 0.000 1.292 12 I CB 0.992 38.843 38.000 -0.248 0.000 1.423 12 I HN 0.239 nan 8.210 nan 0.000 0.493 13 V N 7.589 127.302 119.914 -0.335 0.000 2.267 13 V HA 0.007 4.125 4.120 -0.002 0.000 0.254 13 V C 0.648 176.611 176.094 -0.218 0.000 1.144 13 V CA 0.008 62.072 62.300 -0.393 0.000 0.992 13 V CB 0.007 31.361 31.823 -0.781 0.000 1.199 13 V HN 0.695 nan 8.190 nan 0.000 0.493 14 F N 2.982 122.675 119.950 -0.428 0.000 2.317 14 F HA 0.159 4.685 4.527 -0.002 0.000 0.293 14 F C 1.569 177.392 175.800 0.038 0.000 1.085 14 F CA 0.461 58.309 58.000 -0.253 0.000 1.390 14 F CB 0.504 39.140 39.000 -0.607 0.000 1.077 14 F HN 0.386 nan 8.300 nan 0.000 0.517 15 S N -0.073 115.678 115.700 0.084 0.000 2.603 15 S HA 0.452 4.921 4.470 -0.002 0.000 0.268 15 S C 0.865 175.481 174.600 0.026 0.000 1.317 15 S CA -0.026 58.242 58.200 0.113 0.000 1.012 15 S CB 1.079 64.368 63.200 0.149 0.000 0.926 15 S HN 0.418 nan 8.310 nan 0.000 0.539 16 G N 0.642 109.463 108.800 0.035 0.000 3.528 16 G HA2 0.229 4.188 3.960 -0.002 0.000 0.266 16 G HA3 0.229 4.188 3.960 -0.002 0.000 0.266 16 G C 0.258 175.125 174.900 -0.057 0.000 1.004 16 G CA -0.272 44.827 45.100 -0.003 0.000 0.853 16 G HN 0.726 nan 8.290 nan 0.000 0.501 17 T N -1.403 113.115 114.554 -0.059 0.000 2.913 17 T HA 0.384 4.733 4.350 -0.002 0.000 0.287 17 T C 1.416 176.081 174.700 -0.057 0.000 1.008 17 T CA -0.609 61.465 62.100 -0.044 0.000 1.067 17 T CB 2.177 71.035 68.868 -0.018 0.000 0.996 17 T HN -0.102 nan 8.240 nan 0.000 0.513 18 I N 1.621 122.181 120.570 -0.016 0.000 2.361 18 I HA -0.142 4.027 4.170 -0.002 0.000 0.251 18 I C 2.044 178.156 176.117 -0.010 0.000 1.133 18 I CA 1.562 62.863 61.300 0.002 0.000 1.413 18 I CB -0.557 37.490 38.000 0.078 0.000 1.073 18 I HN 0.875 nan 8.210 nan 0.000 0.424 19 D N -0.006 120.394 120.400 0.001 0.000 2.310 19 D HA -0.209 4.429 4.640 -0.002 0.000 0.212 19 D C 1.673 177.957 176.300 -0.026 0.000 0.965 19 D CA 1.057 55.053 54.000 -0.007 0.000 0.879 19 D CB -0.358 40.445 40.800 0.004 0.000 0.921 19 D HN 0.418 nan 8.370 nan 0.000 0.510 20 K N -0.163 120.214 120.400 -0.039 0.000 2.276 20 K HA 0.187 4.506 4.320 -0.002 0.000 0.198 20 K C 1.340 177.869 176.600 -0.119 0.000 1.052 20 K CA -0.162 56.093 56.287 -0.053 0.000 0.984 20 K CB 0.696 33.183 32.500 -0.022 0.000 0.836 20 K HN 0.143 nan 8.250 nan 0.000 0.490 24 V N 0.911 120.836 119.914 0.018 0.000 2.287 24 V HA -0.131 3.988 4.120 -0.002 0.000 0.248 24 V C 2.386 178.547 176.094 0.112 0.000 1.053 24 V CA 2.712 65.031 62.300 0.031 0.000 1.027 24 V CB -1.312 30.495 31.823 -0.025 0.000 0.646 24 V HN 0.419 nan 8.190 nan 0.000 0.447 25 G N -0.259 108.660 108.800 0.199 0.000 2.418 25 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 25 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 25 G C 1.586 176.561 174.900 0.125 0.000 1.158 25 G CA 1.096 46.326 45.100 0.216 0.000 0.771 25 G HN 0.494 nan 8.290 nan 0.000 0.545 26 I N 0.216 120.860 120.570 0.124 0.000 2.202 26 I HA -0.098 4.071 4.170 -0.002 0.000 0.242 26 I C 2.716 178.859 176.117 0.043 0.000 1.091 26 I CA 0.604 61.965 61.300 0.100 0.000 1.368 26 I CB -0.195 37.867 38.000 0.102 0.000 1.058 26 I HN 0.112 nan 8.210 nan 0.000 0.410 27 L N -0.066 121.172 121.223 0.026 0.000 2.046 27 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 27 L C 2.640 179.495 176.870 -0.024 0.000 1.077 27 L CA 1.589 56.420 54.840 -0.015 0.000 0.747 27 L CB -0.823 41.226 42.059 -0.017 0.000 0.896 27 L HN 0.257 nan 8.230 nan 0.000 0.432 28 T N -1.562 112.999 114.554 0.011 0.000 2.708 28 T HA -0.211 4.138 4.350 -0.002 0.000 0.266 28 T C 2.141 176.841 174.700 -0.001 0.000 1.037 28 T CA 1.714 63.822 62.100 0.013 0.000 1.146 28 T CB -0.174 68.720 68.868 0.044 0.000 0.865 28 T HN 0.268 nan 8.240 nan 0.000 0.435 29 S N 0.471 116.173 115.700 0.003 0.000 2.355 29 S HA -0.033 4.436 4.470 -0.002 0.000 0.222 29 S C 2.389 176.982 174.600 -0.012 0.000 1.031 29 S CA 1.645 59.840 58.200 -0.010 0.000 0.993 29 S CB -0.865 62.328 63.200 -0.011 0.000 0.859 29 S HN 0.582 nan 8.310 nan 0.000 0.453 30 G N 0.645 109.435 108.800 -0.016 0.000 2.402 30 G HA2 -0.002 3.956 3.960 -0.002 0.000 0.216 30 G HA3 -0.002 3.956 3.960 -0.002 0.000 0.216 30 G C 1.669 176.535 174.900 -0.057 0.000 1.162 30 G CA 0.920 46.003 45.100 -0.029 0.000 0.777 30 G HN 0.673 nan 8.290 nan 0.000 0.539 31 A N 1.195 123.948 122.820 -0.112 0.000 1.902 31 A HA 0.285 4.603 4.320 -0.002 0.000 0.217 31 A C 2.818 180.424 177.584 0.037 0.000 1.181 31 A CA 2.231 54.151 52.037 -0.195 0.000 0.623 31 A CB -0.802 18.020 19.000 -0.296 0.000 0.818 31 A HN 0.762 nan 8.150 nan 0.000 0.443 32 A N -0.092 122.750 122.820 0.037 0.000 1.902 32 A HA 0.149 4.468 4.320 -0.002 0.000 0.217 32 A C 2.498 180.119 177.584 0.061 0.000 1.181 32 A CA 2.108 54.183 52.037 0.063 0.000 0.623 32 A CB -1.025 17.991 19.000 0.026 0.000 0.818 32 A HN 1.087 nan 8.150 nan 0.000 0.443 33 A N -0.860 121.982 122.820 0.037 0.000 1.972 33 A HA -0.046 4.272 4.320 -0.002 0.000 0.219 33 A C 2.278 179.898 177.584 0.061 0.000 1.169 33 A CA 1.879 53.937 52.037 0.034 0.000 0.635 33 A CB -0.685 18.324 19.000 0.015 0.000 0.810 33 A HN 0.416 nan 8.150 nan 0.000 0.446 34 S N -1.721 114.037 115.700 0.097 0.000 2.607 34 S HA 0.309 4.777 4.470 -0.002 0.000 0.224 34 S C 1.412 176.126 174.600 0.190 0.000 0.969 34 S CA 0.955 59.249 58.200 0.156 0.000 0.927 34 S CB -0.118 63.219 63.200 0.228 0.000 0.772 34 S HN 1.601 nan 8.310 nan 0.000 0.533 35 G N 0.103 108.999 108.800 0.160 0.000 2.157 35 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.239 35 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.239 35 G C -0.060 174.906 174.900 0.110 0.000 0.982 35 G CA -0.303 44.861 45.100 0.105 0.000 0.650 35 G HN 0.455 nan 8.290 nan 0.000 0.527 36 Y N 0.919 121.230 120.300 0.019 0.000 2.379 36 Y HA 0.421 4.972 4.550 0.001 0.000 0.337 36 Y C 1.026 176.942 175.900 0.028 0.000 1.238 36 Y CA 0.072 58.187 58.100 0.026 0.000 1.405 36 Y CB 0.628 39.106 38.460 0.031 0.000 1.310 36 Y HN 0.316 nan 8.280 nan 0.000 0.569 37 E N 1.807 122.100 120.200 0.154 0.000 2.229 37 E HA 0.454 4.803 4.350 -0.002 0.000 0.283 37 E C -1.682 175.028 176.600 0.183 0.000 1.030 37 E CA -0.419 56.058 56.400 0.129 0.000 0.836 37 E CB 0.627 30.380 29.700 0.089 0.000 1.068 37 E HN 0.395 nan 8.360 nan 0.000 0.401 38 V N 5.275 125.273 119.914 0.139 0.000 2.448 38 V HA 0.337 4.456 4.120 -0.002 0.000 0.295 38 V C -0.435 175.722 176.094 0.105 0.000 1.025 38 V CA -1.041 61.336 62.300 0.130 0.000 0.859 38 V CB 1.700 33.576 31.823 0.087 0.000 0.988 38 V HN 0.689 nan 8.190 nan 0.000 0.431 39 N N 5.178 123.963 118.700 0.141 0.000 2.407 39 N HA 0.610 5.349 4.740 -0.002 0.000 0.277 39 N C -1.179 174.330 175.510 -0.001 0.000 0.995 39 N CA -0.366 52.742 53.050 0.096 0.000 0.903 39 N CB 2.636 41.278 38.487 0.259 0.000 1.218 39 N HN 0.509 nan 8.380 nan 0.000 0.487 40 L N 2.203 123.348 121.223 -0.130 0.000 2.322 40 L HA 0.573 4.912 4.340 -0.002 0.000 0.281 40 L C -0.823 175.929 176.870 -0.197 0.000 1.014 40 L CA -0.759 54.020 54.840 -0.101 0.000 0.815 40 L CB 0.948 43.014 42.059 0.012 0.000 1.247 40 L HN 0.361 nan 8.230 nan 0.000 0.421 41 F N 2.487 122.496 119.950 0.097 0.000 2.430 41 F HA 0.404 4.929 4.527 -0.003 0.000 0.362 41 F C -0.314 175.456 175.800 -0.049 0.000 1.103 41 F CA -0.404 57.684 58.000 0.147 0.000 1.045 41 F CB 0.831 39.861 39.000 0.049 0.000 1.276 41 F HN 0.169 nan 8.300 nan 0.000 0.444 42 F N 1.701 121.792 119.950 0.236 0.000 2.424 42 F HA 0.479 5.004 4.527 -0.002 0.000 0.356 42 F C 0.694 176.560 175.800 0.111 0.000 1.110 42 F CA -0.119 57.969 58.000 0.146 0.000 1.161 42 F CB 1.314 40.400 39.000 0.144 0.000 1.115 42 F HN 0.314 nan 8.300 nan 0.000 0.507 43 T N 2.993 117.668 114.554 0.201 0.000 2.883 43 T HA 0.555 4.903 4.350 -0.002 0.000 0.296 43 T C 0.272 175.055 174.700 0.139 0.000 1.117 43 T CA -0.313 61.883 62.100 0.159 0.000 1.006 43 T CB 0.432 69.429 68.868 0.214 0.000 1.191 43 T HN 0.436 nan 8.240 nan 0.000 0.508 44 F N 0.061 119.948 119.950 -0.105 0.000 2.944 44 F HA -0.349 4.176 4.527 -0.002 0.000 0.240 44 F C 1.546 177.120 175.800 -0.375 0.000 1.478 44 F CA 2.615 60.416 58.000 -0.332 0.000 1.867 44 F CB -1.072 37.448 39.000 -0.799 0.000 0.505 44 F HN 0.786 nan 8.300 nan 0.000 0.300 45 W N 0.081 121.339 121.300 -0.071 0.000 2.425 45 W HA 0.141 4.800 4.660 -0.002 0.000 0.277 45 W C 2.308 178.765 176.519 -0.103 0.000 1.231 45 W CA 0.708 57.953 57.345 -0.167 0.000 1.248 45 W CB -1.105 28.198 29.460 -0.262 0.000 1.117 45 W HN 0.454 nan 8.180 nan 0.000 0.568 46 G N 0.891 109.747 108.800 0.094 0.000 2.408 46 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 46 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 46 G C 1.421 176.519 174.900 0.330 0.000 1.150 46 G CA 0.948 46.171 45.100 0.205 0.000 0.776 46 G HN 0.184 nan 8.290 nan 0.000 0.542 47 L N 0.307 121.668 121.223 0.230 0.000 2.083 47 L HA 0.008 4.347 4.340 -0.002 0.000 0.209 47 L C 2.758 179.665 176.870 0.063 0.000 1.083 47 L CA 2.156 57.097 54.840 0.169 0.000 0.752 47 L CB -0.549 41.584 42.059 0.122 0.000 0.899 47 L HN 0.258 nan 8.230 nan 0.000 0.433 48 Q N -0.257 119.558 119.800 0.025 0.000 2.135 48 Q HA -0.148 4.190 4.340 -0.002 0.000 0.204 48 Q C 2.143 178.155 176.000 0.021 0.000 0.981 48 Q CA 1.976 57.757 55.803 -0.036 0.000 0.856 48 Q CB -0.423 28.258 28.738 -0.095 0.000 0.902 48 Q HN 0.621 nan 8.270 nan 0.000 0.425 49 A N 0.254 123.127 122.820 0.089 0.000 2.067 49 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 49 A C 1.718 179.417 177.584 0.191 0.000 1.158 49 A CA 1.301 53.434 52.037 0.160 0.000 0.661 49 A CB -0.802 18.299 19.000 0.168 0.000 0.801 49 A HN 0.609 nan 8.150 nan 0.000 0.452 50 I N -2.016 118.578 120.570 0.040 0.000 3.904 50 I HA 0.176 4.345 4.170 -0.002 0.000 0.333 50 I C 0.538 176.530 176.117 -0.209 0.000 1.361 50 I CA 0.108 61.325 61.300 -0.138 0.000 1.116 50 I CB -0.420 37.320 38.000 -0.434 0.000 1.028 50 I HN 0.116 nan 8.210 nan 0.000 0.398 51 T N -1.862 112.622 114.554 -0.116 0.000 2.910 51 T HA 0.305 4.654 4.350 -0.002 0.000 0.293 51 T C 0.815 175.432 174.700 -0.137 0.000 1.015 51 T CA -0.548 61.479 62.100 -0.121 0.000 1.094 51 T CB 1.844 70.668 68.868 -0.073 0.000 0.968 51 T HN 0.262 nan 8.240 nan 0.000 0.521 52 K N 1.077 121.388 120.400 -0.149 0.000 2.103 52 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 52 K C 2.633 179.172 176.600 -0.102 0.000 1.048 52 K CA 1.339 57.541 56.287 -0.143 0.000 0.930 52 K CB -0.102 32.323 32.500 -0.125 0.000 0.716 52 K HN 0.553 nan 8.250 nan 0.000 0.444 53 R N 0.177 120.632 120.500 -0.075 0.000 2.081 53 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 53 R C 2.619 178.892 176.300 -0.045 0.000 1.131 53 R CA 1.527 57.596 56.100 -0.052 0.000 0.960 53 R CB -0.391 29.885 30.300 -0.039 0.000 0.856 53 R HN 0.135 nan 8.270 nan 0.000 0.436 54 S N 0.801 116.475 115.700 -0.043 0.000 2.368 54 S HA -0.031 4.438 4.470 -0.002 0.000 0.224 54 S C 1.997 176.585 174.600 -0.021 0.000 1.029 54 S CA 0.760 58.951 58.200 -0.015 0.000 0.988 54 S CB -0.065 63.140 63.200 0.008 0.000 0.838 54 S HN 0.198 nan 8.310 nan 0.000 0.462 55 L N 1.462 122.637 121.223 -0.079 0.000 2.083 55 L HA -0.046 4.292 4.340 -0.002 0.000 0.209 55 L C 1.748 178.538 176.870 -0.134 0.000 1.083 55 L CA 0.991 55.728 54.840 -0.170 0.000 0.752 55 L CB -0.486 41.389 42.059 -0.306 0.000 0.899 55 L HN 0.305 nan 8.230 nan 0.000 0.433 56 N N -0.830 117.815 118.700 -0.092 0.000 2.412 56 N HA -0.026 4.713 4.740 -0.002 0.000 0.184 56 N C 0.704 176.196 175.510 -0.029 0.000 1.101 56 N CA 0.141 53.155 53.050 -0.060 0.000 0.881 56 N CB 0.076 38.529 38.487 -0.057 0.000 0.969 56 N HN 0.053 nan 8.380 nan 0.000 0.459 57 S N 0.411 116.099 115.700 -0.019 0.000 2.552 57 S HA 0.106 4.575 4.470 -0.002 0.000 0.289 57 S C 1.363 175.968 174.600 0.009 0.000 1.304 57 S CA 0.385 58.583 58.200 -0.003 0.000 1.063 57 S CB 0.890 64.094 63.200 0.006 0.000 0.848 57 S HN 0.483 nan 8.310 nan 0.000 0.499 58 Q N 2.178 121.983 119.800 0.008 0.000 2.424 58 Q HA 0.228 4.567 4.340 -0.002 0.000 0.204 58 Q C 1.289 177.300 176.000 0.019 0.000 0.933 58 Q CA 1.229 57.039 55.803 0.013 0.000 0.929 58 Q CB -1.423 27.319 28.738 0.008 0.000 1.037 58 Q HN 1.158 nan 8.270 nan 0.000 0.511 59 Q N 2.304 122.115 119.800 0.017 0.000 2.337 59 Q HA 0.439 4.778 4.340 -0.002 0.000 0.270 59 Q C -2.028 173.990 176.000 0.030 0.000 1.002 59 Q CA -1.243 54.571 55.803 0.019 0.000 0.888 59 Q CB -0.811 27.934 28.738 0.012 0.000 1.222 59 Q HN 0.602 nan 8.270 nan 0.000 0.400 60 P HA 0.180 nan 4.420 nan 0.000 0.268 60 P C -2.248 175.079 177.300 0.045 0.000 1.204 60 P CA -0.828 62.295 63.100 0.038 0.000 0.768 60 P CB -0.131 31.586 31.700 0.029 0.000 0.842 61 P HA 0.079 nan 4.420 nan 0.000 0.266 61 P C -0.136 177.193 177.300 0.048 0.000 1.193 61 P CA 0.385 63.533 63.100 0.079 0.000 0.770 61 P CB 0.095 31.864 31.700 0.116 0.000 0.836 62 Q N 2.998 122.818 119.800 0.033 0.000 2.296 62 Q HA 0.398 4.737 4.340 -0.002 0.000 0.257 62 Q C 0.046 176.053 176.000 0.011 0.000 0.942 62 Q CA -0.559 55.248 55.803 0.007 0.000 0.939 62 Q CB 0.558 29.281 28.738 -0.025 0.000 1.198 62 Q HN 0.450 nan 8.270 nan 0.000 0.429 63 I N 1.909 122.491 120.570 0.020 0.000 2.612 63 I HA 0.137 4.306 4.170 -0.002 0.000 0.295 63 I C 0.436 176.573 176.117 0.034 0.000 1.011 63 I CA -0.310 61.013 61.300 0.039 0.000 1.326 63 I CB 1.768 39.801 38.000 0.054 0.000 1.427 63 I HN 0.831 nan 8.210 nan 0.000 0.537 64 D N 5.340 125.785 120.400 0.075 0.000 2.531 64 D HA -0.073 4.566 4.640 -0.002 0.000 0.239 64 D C 1.024 177.324 176.300 0.000 0.000 1.144 64 D CA 0.413 54.449 54.000 0.059 0.000 0.869 64 D CB 0.876 41.788 40.800 0.186 0.000 1.160 64 D HN 0.419 nan 8.370 nan 0.000 0.484 65 K N 2.996 123.360 120.400 -0.061 0.000 2.281 65 K HA -0.153 4.166 4.320 -0.002 0.000 0.203 65 K C 1.338 177.842 176.600 -0.161 0.000 1.046 65 K CA 0.680 56.916 56.287 -0.086 0.000 0.938 65 K CB 0.096 32.546 32.500 -0.083 0.000 0.737 65 K HN 0.432 nan 8.250 nan 0.000 0.458 66 N N 0.164 118.676 118.700 -0.313 0.000 2.381 66 N HA -0.123 4.616 4.740 -0.002 0.000 0.182 66 N C 0.302 175.396 175.510 -0.694 0.000 1.025 66 N CA 1.150 53.840 53.050 -0.601 0.000 0.888 66 N CB 0.135 38.069 38.487 -0.922 0.000 0.965 66 N HN 0.323 nan 8.380 nan 0.000 0.438 67 Y N -0.022 120.273 120.300 -0.008 0.000 2.698 67 Y HA 0.337 4.886 4.550 -0.002 0.000 0.261 67 Y C 1.290 177.185 175.900 -0.008 0.000 1.104 67 Y CA -0.737 57.359 58.100 -0.007 0.000 1.145 67 Y CB -0.126 38.330 38.460 -0.007 0.000 1.191 67 Y HN -0.098 nan 8.280 nan 0.000 0.564 68 E N 1.107 121.343 120.200 0.059 0.000 2.070 68 E HA -0.252 4.097 4.350 -0.002 0.000 0.197 68 E C 1.821 178.447 176.600 0.043 0.000 1.004 68 E CA 1.415 57.839 56.400 0.039 0.000 0.805 68 E CB 0.042 29.744 29.700 0.004 0.000 0.744 68 E HN 0.660 nan 8.360 nan 0.000 0.451 72 P HA 0.063 nan 4.420 nan 0.000 0.216 72 P C 1.326 178.632 177.300 0.011 0.000 1.153 72 P CA 0.489 63.599 63.100 0.016 0.000 0.858 72 P CB 0.087 31.796 31.700 0.014 0.000 0.789 83 Y N 3.141 123.432 120.300 -0.014 0.000 2.442 83 Y HA 0.146 4.694 4.550 -0.002 0.000 0.330 83 Y C -1.492 174.389 175.900 -0.031 0.000 1.129 83 Y CA -1.231 56.859 58.100 -0.017 0.000 1.365 83 Y CB 0.394 38.850 38.460 -0.006 0.000 1.233 83 Y HN 0.164 nan 8.280 nan 0.000 0.529 87 H N 1.353 119.721 119.070 -1.170 0.000 2.428 87 H HA 0.184 4.738 4.556 -0.002 0.000 0.296 87 H C 1.886 176.902 175.328 -0.520 0.000 1.062 87 H CA 2.157 57.562 56.048 -1.072 0.000 1.350 87 H CB -0.728 28.302 29.762 -1.220 0.000 1.403 87 H HN 0.232 nan 8.280 nan 0.000 0.533 88 Q N 0.618 120.041 119.800 -0.628 0.000 2.119 88 Q HA -0.021 4.318 4.340 -0.002 0.000 0.201 88 Q C 2.264 178.110 176.000 -0.256 0.000 0.972 88 Q CA 1.251 56.842 55.803 -0.353 0.000 0.847 88 Q CB 0.023 28.550 28.738 -0.351 0.000 0.903 88 Q HN 0.490 nan 8.270 nan 0.000 0.433 89 L N -0.094 120.994 121.223 -0.224 0.000 2.046 89 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 89 L C 2.327 179.126 176.870 -0.117 0.000 1.077 89 L CA 0.808 55.571 54.840 -0.129 0.000 0.747 89 L CB -0.466 41.572 42.059 -0.035 0.000 0.896 89 L HN 0.103 nan 8.230 nan 0.000 0.432 90 V N -0.512 119.317 119.914 -0.142 0.000 2.307 90 V HA -0.296 3.823 4.120 -0.002 0.000 0.245 90 V C 2.434 178.352 176.094 -0.293 0.000 1.045 90 V CA 1.898 64.088 62.300 -0.183 0.000 1.024 90 V CB -0.484 31.211 31.823 -0.213 0.000 0.651 90 V HN 0.440 nan 8.190 nan 0.000 0.449 91 Q N 0.272 119.843 119.800 -0.381 0.000 2.084 91 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 91 Q C 2.190 178.090 176.000 -0.166 0.000 0.978 91 Q CA 1.872 57.496 55.803 -0.299 0.000 0.844 91 Q CB -0.405 28.194 28.738 -0.232 0.000 0.898 91 Q HN 0.693 nan 8.270 nan 0.000 0.426 92 Q N -0.692 119.021 119.800 -0.146 0.000 2.124 92 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 92 Q C 2.032 177.982 176.000 -0.083 0.000 0.977 92 Q CA 1.383 57.124 55.803 -0.103 0.000 0.850 92 Q CB -0.290 28.384 28.738 -0.107 0.000 0.901 92 Q HN 0.518 nan 8.270 nan 0.000 0.429 93 A N 1.499 124.267 122.820 -0.087 0.000 1.933 93 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 93 A C 1.893 179.446 177.584 -0.052 0.000 1.175 93 A CA 1.497 53.499 52.037 -0.058 0.000 0.628 93 A CB -0.304 18.667 19.000 -0.048 0.000 0.814 93 A HN 0.191 nan 8.150 nan 0.000 0.444 94 K N -0.652 119.702 120.400 -0.077 0.000 2.097 94 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 94 K C 2.347 178.921 176.600 -0.043 0.000 1.049 94 K CA 1.586 57.836 56.287 -0.062 0.000 0.933 94 K CB -0.258 32.193 32.500 -0.082 0.000 0.717 94 K HN 0.649 nan 8.250 nan 0.000 0.442 95 E N 1.117 121.288 120.200 -0.047 0.000 2.106 95 E HA -0.134 4.214 4.350 -0.002 0.000 0.192 95 E C 1.849 178.434 176.600 -0.025 0.000 0.984 95 E CA 1.278 57.657 56.400 -0.034 0.000 0.806 95 E CB -0.519 29.158 29.700 -0.039 0.000 0.750 95 E HN 0.177 nan 8.360 nan 0.000 0.458 96 I N -0.224 120.330 120.570 -0.026 0.000 2.480 96 I HA 0.264 4.433 4.170 -0.002 0.000 0.251 96 I C 1.644 177.759 176.117 -0.003 0.000 1.124 96 I CA 1.244 62.535 61.300 -0.015 0.000 1.444 96 I CB 0.402 38.392 38.000 -0.016 0.000 1.098 96 I HN 0.389 nan 8.210 nan 0.000 0.428 97 G N -1.187 107.613 108.800 -0.001 0.000 3.135 97 G HA2 0.371 4.330 3.960 -0.002 0.000 0.278 97 G HA3 0.371 4.330 3.960 -0.002 0.000 0.278 97 G C -0.959 173.948 174.900 0.012 0.000 1.302 97 G CA -0.388 44.721 45.100 0.015 0.000 0.880 97 G HN 0.026 nan 8.290 nan 0.000 0.574 98 E N 0.057 120.273 120.200 0.027 0.000 1.986 98 E HA 0.476 4.825 4.350 -0.002 0.000 0.264 98 E C -1.053 175.563 176.600 0.028 0.000 1.023 98 E CA -0.278 56.137 56.400 0.025 0.000 0.834 98 E CB 0.604 30.326 29.700 0.036 0.000 1.111 98 E HN 0.138 nan 8.360 nan 0.000 0.417 99 V N 5.129 125.043 119.914 -0.001 0.000 2.487 99 V HA 0.392 4.511 4.120 -0.002 0.000 0.298 99 V C -0.209 175.845 176.094 -0.066 0.000 1.028 99 V CA -0.940 61.351 62.300 -0.015 0.000 0.860 99 V CB 1.791 33.598 31.823 -0.026 0.000 0.991 99 V HN 0.458 nan 8.190 nan 0.000 0.427 100 K N 3.361 123.695 120.400 -0.111 0.000 2.292 100 K HA 0.682 5.000 4.320 -0.002 0.000 0.257 100 K C -1.219 175.118 176.600 -0.439 0.000 0.940 100 K CA -0.629 55.469 56.287 -0.315 0.000 0.811 100 K CB 2.635 34.907 32.500 -0.379 0.000 1.120 100 K HN 0.426 nan 8.250 nan 0.000 0.428 101 V N 4.686 124.335 119.914 -0.441 0.000 2.384 101 V HA 0.454 4.573 4.120 -0.002 0.000 0.287 101 V C -0.743 175.133 176.094 -0.364 0.000 1.020 101 V CA -0.715 61.480 62.300 -0.174 0.000 0.850 101 V CB 0.462 32.390 31.823 0.174 0.000 0.987 101 V HN 0.507 nan 8.190 nan 0.000 0.436 102 F N 2.530 122.529 119.950 0.083 0.000 2.522 102 F HA 0.826 5.351 4.527 -0.002 0.000 0.324 102 F C 0.450 176.396 175.800 0.244 0.000 1.077 102 F CA -0.732 57.331 58.000 0.105 0.000 0.944 102 F CB 1.911 40.928 39.000 0.029 0.000 1.175 102 F HN 0.516 nan 8.300 nan 0.000 0.468 103 A N 1.083 124.130 122.820 0.379 0.000 2.330 103 A HA 0.525 4.844 4.320 -0.002 0.000 0.327 103 A C -0.856 176.872 177.584 0.241 0.000 1.155 103 A CA -0.716 51.488 52.037 0.278 0.000 0.803 103 A CB 0.829 19.912 19.000 0.139 0.000 1.208 103 A HN 0.980 nan 8.150 nan 0.000 0.477 104 C N 3.363 122.775 119.300 0.187 0.000 2.566 104 C HA 0.374 4.833 4.460 -0.002 0.000 0.393 104 C C 1.946 176.930 174.990 -0.010 0.000 1.309 104 C CA 0.254 59.323 59.018 0.085 0.000 1.801 104 C CB -1.113 26.648 27.740 0.034 0.000 2.493 104 C HN 1.069 nan 8.230 nan 0.000 0.575 105 S N 3.768 119.457 115.700 -0.018 0.000 2.402 105 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 105 S C 1.466 175.966 174.600 -0.166 0.000 1.021 105 S CA 1.901 60.066 58.200 -0.059 0.000 0.974 105 S CB -0.647 62.538 63.200 -0.026 0.000 0.800 105 S HN 0.876 nan 8.310 nan 0.000 0.484 106 T N 2.369 116.771 114.554 -0.254 0.000 2.737 106 T HA 0.004 4.353 4.350 -0.002 0.000 0.265 106 T C 1.144 175.357 174.700 -0.810 0.000 1.038 106 T CA 1.482 63.286 62.100 -0.492 0.000 1.144 106 T CB -0.806 67.749 68.868 -0.522 0.000 0.866 106 T HN 0.549 nan 8.240 nan 0.000 0.434 110 F N 0.730 120.501 119.950 -0.298 0.000 2.120 110 F HA -0.084 4.442 4.527 -0.001 0.000 0.300 110 F C 1.799 177.343 175.800 -0.427 0.000 1.095 110 F CA 1.297 59.022 58.000 -0.459 0.000 1.249 110 F CB -0.419 38.077 39.000 -0.841 0.000 0.995 110 F HN 0.032 nan 8.300 nan 0.000 0.480 111 F N -0.496 119.494 119.950 0.066 0.000 2.693 111 F HA 0.391 4.916 4.527 -0.002 0.000 0.303 111 F C 1.768 177.578 175.800 0.017 0.000 1.097 111 F CA 0.016 58.031 58.000 0.024 0.000 1.330 111 F CB -0.705 38.287 39.000 -0.014 0.000 1.067 111 F HN 0.048 nan 8.300 nan 0.000 0.565 112 G N 1.769 110.653 108.800 0.140 0.000 2.305 112 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.287 112 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.287 112 G C 0.135 175.079 174.900 0.074 0.000 1.036 112 G CA -0.028 45.124 45.100 0.087 0.000 0.887 112 G HN 0.365 nan 8.290 nan 0.000 0.505 113 I N 0.239 120.854 120.570 0.075 0.000 2.365 113 I HA 0.615 4.784 4.170 -0.002 0.000 0.291 113 I C 0.749 176.876 176.117 0.017 0.000 1.004 113 I CA -0.058 61.268 61.300 0.044 0.000 1.311 113 I CB 1.208 39.239 38.000 0.052 0.000 1.401 113 I HN 0.320 nan 8.210 nan 0.000 0.491 114 K N 4.051 124.453 120.400 0.004 0.000 2.185 114 K HA 0.420 4.739 4.320 -0.002 0.000 0.240 114 K C 0.695 177.285 176.600 -0.016 0.000 0.983 114 K CA -0.711 55.574 56.287 -0.004 0.000 0.873 114 K CB 0.839 33.337 32.500 -0.004 0.000 1.118 114 K HN 0.624 nan 8.250 nan 0.000 0.441 115 R N 0.922 121.412 120.500 -0.015 0.000 2.117 115 R HA -0.167 4.171 4.340 -0.002 0.000 0.243 115 R C 1.993 178.267 176.300 -0.042 0.000 1.143 115 R CA 2.759 58.845 56.100 -0.024 0.000 0.968 115 R CB -0.089 30.202 30.300 -0.014 0.000 0.863 115 R HN 0.907 nan 8.270 nan 0.000 0.444 116 E N -0.148 120.030 120.200 -0.036 0.000 2.268 116 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 116 E C 0.400 176.966 176.600 -0.057 0.000 0.995 116 E CA 1.293 57.666 56.400 -0.044 0.000 0.836 116 E CB -0.229 29.451 29.700 -0.032 0.000 0.763 116 E HN 0.414 nan 8.360 nan 0.000 0.491 117 D N 0.915 121.283 120.400 -0.054 0.000 2.347 117 D HA 0.110 4.749 4.640 -0.002 0.000 0.213 117 D C 0.768 177.010 176.300 -0.097 0.000 0.985 117 D CA 0.259 54.222 54.000 -0.062 0.000 0.879 117 D CB 0.211 40.986 40.800 -0.041 0.000 0.919 117 D HN 0.215 nan 8.370 nan 0.000 0.526 118 L N 0.701 121.855 121.223 -0.115 0.000 2.399 118 L HA 0.410 4.749 4.340 -0.002 0.000 0.266 118 L C 0.761 177.477 176.870 -0.257 0.000 1.114 118 L CA -1.055 53.678 54.840 -0.179 0.000 0.804 118 L CB 0.893 42.858 42.059 -0.157 0.000 1.146 118 L HN -0.141 nan 8.230 nan 0.000 0.451 119 A N 1.391 123.962 122.820 -0.415 0.000 2.520 119 A HA 0.023 4.342 4.320 -0.002 0.000 0.235 119 A C 1.147 178.435 177.584 -0.494 0.000 1.065 119 A CA -0.211 51.480 52.037 -0.578 0.000 0.764 119 A CB 0.159 18.481 19.000 -1.130 0.000 1.002 119 A HN 0.848 nan 8.150 nan 0.000 0.502 120 E N 1.443 121.441 120.200 -0.336 0.000 2.209 120 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 120 E C 1.270 177.800 176.600 -0.116 0.000 0.993 120 E CA 1.652 57.947 56.400 -0.174 0.000 0.819 120 E CB -0.400 29.248 29.700 -0.086 0.000 0.745 120 E HN 0.903 nan 8.360 nan 0.000 0.477 121 F N 0.243 120.135 119.950 -0.097 0.000 2.771 121 F HA 0.102 4.628 4.527 -0.002 0.000 0.299 121 F C 0.737 176.472 175.800 -0.109 0.000 1.177 121 F CA -0.432 57.510 58.000 -0.097 0.000 1.450 121 F CB -0.744 38.199 39.000 -0.095 0.000 1.114 121 F HN -0.359 nan 8.300 nan 0.000 0.587 122 V N 2.960 122.818 119.914 -0.093 0.000 2.521 122 V HA -0.030 4.089 4.120 -0.002 0.000 0.286 122 V C 0.866 176.936 176.094 -0.041 0.000 1.034 122 V CA -0.018 62.251 62.300 -0.053 0.000 1.045 122 V CB 0.774 32.516 31.823 -0.135 0.000 0.974 122 V HN 0.280 nan 8.190 nan 0.000 0.480 123 D N 2.352 122.702 120.400 -0.083 0.000 2.216 123 D HA 0.078 4.717 4.640 -0.002 0.000 0.208 123 D C 0.346 176.623 176.300 -0.039 0.000 0.960 123 D CA 0.972 54.908 54.000 -0.108 0.000 0.861 123 D CB 0.594 41.246 40.800 -0.247 0.000 0.985 123 D HN 0.650 nan 8.370 nan 0.000 0.493 124 D N -1.257 119.152 120.400 0.015 0.000 2.683 124 D HA 0.171 4.810 4.640 -0.002 0.000 0.246 124 D C -1.545 174.904 176.300 0.248 0.000 1.238 124 D CA -0.522 53.576 54.000 0.164 0.000 0.759 124 D CB 2.183 43.157 40.800 0.291 0.000 1.349 124 D HN -0.353 nan 8.370 nan 0.000 0.426 125 V N 1.888 121.918 119.914 0.194 0.000 2.370 125 V HA 0.694 4.813 4.120 -0.002 0.000 0.283 125 V C 0.205 176.405 176.094 0.178 0.000 1.023 125 V CA -0.476 61.926 62.300 0.171 0.000 0.857 125 V CB 1.029 32.906 31.823 0.090 0.000 0.985 125 V HN 0.491 nan 8.190 nan 0.000 0.443 126 V N 2.427 122.457 119.914 0.193 0.000 3.181 126 V HA 1.041 5.160 4.120 -0.002 0.000 0.308 126 V C 0.190 176.337 176.094 0.089 0.000 1.214 126 V CA -0.371 62.007 62.300 0.131 0.000 1.053 126 V CB 1.706 33.593 31.823 0.107 0.000 1.069 126 V HN 0.842 nan 8.190 nan 0.000 0.441 127 G N -0.409 108.419 108.800 0.047 0.000 2.522 127 G HA2 0.489 4.448 3.960 -0.002 0.000 0.304 127 G HA3 0.489 4.448 3.960 -0.002 0.000 0.304 127 G C 0.654 175.566 174.900 0.020 0.000 1.210 127 G CA -0.032 45.078 45.100 0.018 0.000 0.960 127 G HN 1.012 nan 8.290 nan 0.000 0.497 128 V N 1.055 120.972 119.914 0.005 0.000 2.252 128 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 128 V C 3.300 179.448 176.094 0.089 0.000 1.056 128 V CA 2.969 65.288 62.300 0.032 0.000 1.022 128 V CB -0.929 30.907 31.823 0.022 0.000 0.641 128 V HN 0.842 nan 8.190 nan 0.000 0.445 129 A N -0.978 121.861 122.820 0.031 0.000 1.940 129 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 129 A C 2.353 179.911 177.584 -0.042 0.000 1.176 129 A CA 2.566 54.602 52.037 -0.003 0.000 0.631 129 A CB -0.966 18.029 19.000 -0.009 0.000 0.814 129 A HN 0.542 nan 8.150 nan 0.000 0.446 130 T N -0.466 114.072 114.554 -0.028 0.000 2.746 130 T HA -0.135 4.213 4.350 -0.002 0.000 0.267 130 T C 1.575 176.211 174.700 -0.107 0.000 1.039 130 T CA 1.565 63.635 62.100 -0.050 0.000 1.142 130 T CB -0.443 68.410 68.868 -0.025 0.000 0.866 130 T HN 0.626 nan 8.240 nan 0.000 0.444 131 F N 2.040 121.791 119.950 -0.332 0.000 2.069 131 F HA -0.089 4.438 4.527 0.001 0.000 0.298 131 F C 1.811 177.317 175.800 -0.490 0.000 1.113 131 F CA 0.973 58.493 58.000 -0.799 0.000 1.214 131 F CB -0.753 37.444 39.000 -1.339 0.000 0.978 131 F HN -0.035 nan 8.300 nan 0.000 0.474 132 L N 1.232 121.916 121.223 -0.898 0.000 2.042 132 L HA -0.237 4.101 4.340 -0.002 0.000 0.210 132 L C 2.140 178.704 176.870 -0.511 0.000 1.076 132 L CA 1.944 56.248 54.840 -0.894 0.000 0.749 132 L CB -1.365 40.502 42.059 -0.319 0.000 0.893 132 L HN 0.195 nan 8.230 nan 0.000 0.432 133 D N -1.003 119.217 120.400 -0.299 0.000 2.117 133 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 133 D C 2.381 178.597 176.300 -0.140 0.000 0.987 133 D CA 0.961 54.859 54.000 -0.170 0.000 0.829 133 D CB -0.096 40.646 40.800 -0.096 0.000 0.961 133 D HN 0.278 nan 8.370 nan 0.000 0.460 134 R N 0.384 120.806 120.500 -0.130 0.000 2.115 134 R HA 0.071 4.410 4.340 -0.002 0.000 0.230 134 R C 2.089 178.378 176.300 -0.019 0.000 1.111 134 R CA 1.021 57.119 56.100 -0.002 0.000 0.976 134 R CB -0.119 30.278 30.300 0.161 0.000 0.870 134 R HN 0.089 nan 8.270 nan 0.000 0.445 135 A N 1.183 123.881 122.820 -0.203 0.000 2.067 135 A HA -0.085 4.233 4.320 -0.002 0.000 0.217 135 A C 0.800 178.311 177.584 -0.121 0.000 1.156 135 A CA 0.049 51.985 52.037 -0.168 0.000 0.683 135 A CB -0.109 18.613 19.000 -0.463 0.000 0.808 135 A HN 0.187 nan 8.150 nan 0.000 0.455 136 E N -0.254 119.854 120.200 -0.154 0.000 2.652 136 E HA 0.266 4.615 4.350 -0.002 0.000 0.255 136 E C 1.198 177.772 176.600 -0.043 0.000 0.952 136 E CA 1.220 57.560 56.400 -0.099 0.000 0.947 136 E CB -0.354 29.290 29.700 -0.094 0.000 0.912 136 E HN 0.867 nan 8.360 nan 0.000 0.489 137 G N 2.317 111.101 108.800 -0.028 0.000 2.217 137 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.246 137 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.246 137 G C 0.499 175.406 174.900 0.012 0.000 0.990 137 G CA 0.125 45.220 45.100 -0.008 0.000 0.627 137 G HN 0.976 nan 8.290 nan 0.000 0.522 138 G N -1.189 107.628 108.800 0.028 0.000 3.016 138 G HA2 0.630 4.589 3.960 -0.002 0.000 0.270 138 G HA3 0.630 4.589 3.960 -0.002 0.000 0.270 138 G C -0.272 174.680 174.900 0.086 0.000 1.352 138 G CA 0.396 45.538 45.100 0.069 0.000 1.060 138 G HN 0.542 nan 8.290 nan 0.000 0.538 139 T N 0.997 115.630 114.554 0.132 0.000 2.851 139 T HA 0.520 4.869 4.350 -0.002 0.000 0.298 139 T C -0.219 174.559 174.700 0.129 0.000 0.977 139 T CA 0.435 62.609 62.100 0.122 0.000 1.126 139 T CB 0.816 69.767 68.868 0.137 0.000 0.916 139 T HN 0.427 nan 8.240 nan 0.000 0.529 140 T N 4.416 119.042 114.554 0.120 0.000 2.881 140 T HA 0.618 4.967 4.350 -0.002 0.000 0.290 140 T C -0.639 174.157 174.700 0.160 0.000 1.000 140 T CA -0.670 61.527 62.100 0.162 0.000 0.978 140 T CB 0.856 69.821 68.868 0.163 0.000 0.997 140 T HN 0.337 nan 8.240 nan 0.000 0.443 141 L N 2.431 123.763 121.223 0.181 0.000 2.370 141 L HA 0.685 5.024 4.340 -0.002 0.000 0.266 141 L C -1.228 175.762 176.870 0.200 0.000 1.002 141 L CA -1.130 53.807 54.840 0.161 0.000 0.818 141 L CB 2.176 44.297 42.059 0.102 0.000 1.325 141 L HN 0.597 nan 8.230 nan 0.000 0.418 142 F N 3.458 123.428 119.950 0.034 0.000 2.402 142 F HA 0.659 5.184 4.527 -0.003 0.000 0.355 142 F C -0.465 175.342 175.800 0.012 0.000 1.123 142 F CA -0.340 57.662 58.000 0.004 0.000 1.021 142 F CB 0.706 39.680 39.000 -0.044 0.000 1.160 142 F HN 0.200 nan 8.300 nan 0.000 0.451 143 I N 0.000 120.432 120.570 -0.230 0.000 2.984 143 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 143 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 143 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 143 I HN 0.000 nan 8.210 nan 0.000 0.494