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 1n36_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 R N 3.776 124.283 120.500 0.012 0.000 2.205 3 R HA 0.640 4.980 4.340 -0.000 0.000 0.342 3 R C -0.111 176.205 176.300 0.026 0.000 1.058 3 R CA -0.399 55.713 56.100 0.021 0.000 0.904 3 R CB 0.024 30.337 30.300 0.021 0.000 1.089 3 R HN 0.728 nan 8.270 nan 0.000 0.471 4 I N 2.578 123.169 120.570 0.034 0.000 4.229 4 I HA 0.164 4.334 4.170 -0.000 0.000 0.228 4 I C 1.394 177.541 176.117 0.050 0.000 0.998 4 I CA 0.269 61.595 61.300 0.044 0.000 1.530 4 I CB -0.610 37.423 38.000 0.054 0.000 1.406 4 I HN 0.692 nan 8.210 nan 0.000 0.449 5 A N 0.639 123.497 122.820 0.063 0.000 2.227 5 A HA 0.249 4.569 4.320 -0.000 0.000 0.279 5 A C 0.847 178.465 177.584 0.055 0.000 1.367 5 A CA 0.387 52.464 52.037 0.067 0.000 0.824 5 A CB -1.056 17.995 19.000 0.084 0.000 1.214 5 A HN 0.532 nan 8.150 nan 0.000 0.514 6 G N -0.791 108.044 108.800 0.058 0.000 2.327 6 G HA2 0.510 4.470 3.960 -0.000 0.000 0.278 6 G HA3 0.510 4.470 3.960 -0.000 0.000 0.278 6 G C 0.385 175.313 174.900 0.046 0.000 1.145 6 G CA 0.528 45.657 45.100 0.048 0.000 1.097 6 G HN 2.215 nan 8.290 nan 0.000 0.430 7 V N -0.775 119.162 119.914 0.038 0.000 5.889 7 V HA -0.186 3.934 4.120 -0.000 0.000 0.209 7 V C -0.326 175.795 176.094 0.045 0.000 0.681 7 V CA 0.926 63.248 62.300 0.035 0.000 0.547 7 V CB -2.073 29.767 31.823 0.028 0.000 0.309 7 V HN 0.759 nan 8.190 nan 0.000 0.471 8 E N 2.654 122.883 120.200 0.049 0.000 2.416 8 E HA 0.898 5.248 4.350 -0.000 0.000 0.273 8 E C -0.477 176.151 176.600 0.047 0.000 0.935 8 E CA -0.717 55.721 56.400 0.063 0.000 0.784 8 E CB 2.676 32.423 29.700 0.079 0.000 1.301 8 E HN 0.864 nan 8.360 nan 0.000 0.454 9 I N -1.440 119.159 120.570 0.049 0.000 2.602 9 I HA 0.213 4.383 4.170 -0.000 0.000 0.274 9 I C -2.671 173.423 176.117 -0.038 0.000 1.191 9 I CA -1.676 59.632 61.300 0.012 0.000 1.068 9 I CB 1.287 39.295 38.000 0.014 0.000 1.274 9 I HN 0.067 nan 8.210 nan 0.000 0.485 10 P HA 0.263 nan 4.420 nan 0.000 0.273 10 P C -0.422 176.778 177.300 -0.166 0.000 1.428 10 P CA -0.075 62.882 63.100 -0.238 0.000 0.995 10 P CB 0.775 32.357 31.700 -0.196 0.000 1.286 11 R N 4.072 124.480 120.500 -0.153 0.000 2.310 11 R HA 0.200 4.540 4.340 -0.000 0.000 0.324 11 R C 0.820 177.074 176.300 -0.076 0.000 0.955 11 R CA -0.265 55.783 56.100 -0.086 0.000 0.830 11 R CB -0.097 30.176 30.300 -0.045 0.000 1.154 11 R HN 0.490 nan 8.270 nan 0.000 0.458 12 N N 2.149 120.813 118.700 -0.060 0.000 2.936 12 N HA -0.203 4.537 4.740 -0.000 0.000 0.236 12 N C -1.148 174.331 175.510 -0.052 0.000 0.930 12 N CA 1.205 54.229 53.050 -0.043 0.000 0.966 12 N CB -0.175 38.296 38.487 -0.027 0.000 1.090 12 N HN 0.592 nan 8.380 nan 0.000 0.592 13 K N 1.294 121.641 120.400 -0.090 0.000 2.483 13 K HA 0.318 4.638 4.320 -0.000 0.000 0.256 13 K C -0.343 176.199 176.600 -0.096 0.000 0.961 13 K CA -0.547 55.684 56.287 -0.094 0.000 0.873 13 K CB 1.108 33.521 32.500 -0.146 0.000 1.107 13 K HN 0.112 nan 8.250 nan 0.000 0.432 14 R N 1.778 122.249 120.500 -0.049 0.000 3.568 14 R HA -0.198 4.142 4.340 -0.000 0.000 0.179 14 R C 1.240 177.513 176.300 -0.045 0.000 0.664 14 R CA -0.212 55.868 56.100 -0.033 0.000 0.918 14 R CB -0.326 29.968 30.300 -0.010 0.000 1.034 14 R HN 0.478 nan 8.270 nan 0.000 0.320 15 V N 3.367 123.260 119.914 -0.035 0.000 2.311 15 V HA -0.372 3.748 4.120 -0.000 0.000 0.256 15 V C 1.559 177.650 176.094 -0.006 0.000 1.077 15 V CA 2.456 64.740 62.300 -0.027 0.000 1.067 15 V CB -0.477 31.344 31.823 -0.003 0.000 0.659 15 V HN 0.762 nan 8.190 nan 0.000 0.451 16 D N -0.049 120.357 120.400 0.010 0.000 2.242 16 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 16 D C 1.949 178.275 176.300 0.043 0.000 1.005 16 D CA 2.155 56.173 54.000 0.031 0.000 0.856 16 D CB -0.567 40.250 40.800 0.029 0.000 1.001 16 D HN 0.335 nan 8.370 nan 0.000 0.452 17 V N 0.392 120.336 119.914 0.049 0.000 2.591 17 V HA -0.050 4.070 4.120 -0.000 0.000 0.249 17 V C 2.242 178.421 176.094 0.142 0.000 1.053 17 V CA 1.244 63.617 62.300 0.121 0.000 1.068 17 V CB -0.788 31.130 31.823 0.159 0.000 0.689 17 V HN 0.283 nan 8.190 nan 0.000 0.462 18 A N -0.304 122.452 122.820 -0.108 0.000 2.204 18 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 18 A C 2.157 179.630 177.584 -0.186 0.000 1.165 18 A CA 1.746 53.503 52.037 -0.467 0.000 0.671 18 A CB -0.460 18.345 19.000 -0.325 0.000 0.792 18 A HN 0.523 nan 8.150 nan 0.000 0.473 19 L N -1.855 119.392 121.223 0.040 0.000 2.253 19 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 19 L C 2.074 179.048 176.870 0.173 0.000 1.078 19 L CA 1.206 56.105 54.840 0.098 0.000 0.805 19 L CB -0.129 41.977 42.059 0.078 0.000 0.963 19 L HN 0.207 nan 8.230 nan 0.000 0.459 20 T N -0.529 114.153 114.554 0.213 0.000 3.320 20 T HA -0.133 4.217 4.350 -0.000 0.000 0.262 20 T C 0.605 175.391 174.700 0.143 0.000 1.187 20 T CA 0.686 62.864 62.100 0.130 0.000 1.038 20 T CB -0.468 68.448 68.868 0.081 0.000 0.939 20 T HN 0.189 nan 8.240 nan 0.000 0.550 21 Y N 0.445 120.743 120.300 -0.004 0.000 2.461 21 Y HA 0.412 4.962 4.550 -0.000 0.000 0.277 21 Y C 0.670 176.584 175.900 0.024 0.000 1.182 21 Y CA -1.216 56.891 58.100 0.011 0.000 1.276 21 Y CB -0.241 38.228 38.460 0.014 0.000 1.087 21 Y HN 0.257 nan 8.280 nan 0.000 0.519 22 I N -1.160 119.487 120.570 0.128 0.000 2.474 22 I HA 0.088 4.258 4.170 -0.000 0.000 0.294 22 I C -0.476 175.681 176.117 0.066 0.000 1.005 22 I CA -1.359 60.000 61.300 0.098 0.000 1.113 22 I CB 1.340 39.389 38.000 0.082 0.000 1.289 22 I HN -0.151 nan 8.210 nan 0.000 0.436 23 Y N 5.289 125.577 120.300 -0.021 0.000 2.790 23 Y HA 0.308 4.858 4.550 -0.000 0.000 0.348 23 Y C 0.929 176.800 175.900 -0.049 0.000 1.183 23 Y CA 0.119 58.195 58.100 -0.040 0.000 2.002 23 Y CB -0.426 38.016 38.460 -0.030 0.000 2.086 23 Y HN 0.694 nan 8.280 nan 0.000 0.412 24 G N 1.980 110.641 108.800 -0.232 0.000 4.491 24 G HA2 0.043 4.003 3.960 -0.000 0.000 0.216 24 G HA3 0.043 4.003 3.960 -0.000 0.000 0.216 24 G C -0.878 173.819 174.900 -0.338 0.000 0.705 24 G CA -0.313 44.619 45.100 -0.280 0.000 0.832 24 G HN 0.238 nan 8.290 nan 0.000 0.602 25 I N 1.658 122.080 120.570 -0.247 0.000 2.466 25 I HA 0.732 4.902 4.170 -0.000 0.000 0.289 25 I C 0.453 176.462 176.117 -0.180 0.000 1.026 25 I CA -0.639 60.504 61.300 -0.262 0.000 1.078 25 I CB 1.967 39.883 38.000 -0.140 0.000 1.249 25 I HN 0.121 nan 8.210 nan 0.000 0.429 26 G N 3.615 112.292 108.800 -0.205 0.000 2.630 26 G HA2 0.411 4.371 3.960 -0.000 0.000 0.296 26 G HA3 0.411 4.371 3.960 -0.000 0.000 0.296 26 G C 0.184 175.026 174.900 -0.098 0.000 1.285 26 G CA -0.582 44.439 45.100 -0.132 0.000 0.958 26 G HN 0.339 nan 8.290 nan 0.000 0.479 27 K N 0.028 120.396 120.400 -0.053 0.000 2.640 27 K HA -0.032 4.288 4.320 -0.000 0.000 0.193 27 K C 1.886 178.468 176.600 -0.030 0.000 1.036 27 K CA 0.896 57.168 56.287 -0.025 0.000 0.962 27 K CB -0.283 32.212 32.500 -0.007 0.000 0.791 27 K HN 0.446 nan 8.250 nan 0.000 0.491 28 A N 0.598 123.378 122.820 -0.066 0.000 1.881 28 A HA 0.011 4.331 4.320 -0.000 0.000 0.210 28 A C 2.074 179.632 177.584 -0.044 0.000 1.239 28 A CA 0.289 52.296 52.037 -0.049 0.000 0.629 28 A CB -0.112 18.846 19.000 -0.070 0.000 0.906 28 A HN 0.190 nan 8.150 nan 0.000 0.460 29 R N 0.052 120.453 120.500 -0.165 0.000 2.237 29 R HA 0.040 4.380 4.340 -0.000 0.000 0.219 29 R C 2.221 178.517 176.300 -0.008 0.000 1.080 29 R CA 0.781 56.745 56.100 -0.226 0.000 0.995 29 R CB -0.358 29.330 30.300 -1.020 0.000 0.875 29 R HN 0.509 nan 8.270 nan 0.000 0.462 30 A N 1.384 124.189 122.820 -0.025 0.000 1.948 30 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 30 A C 2.009 179.655 177.584 0.103 0.000 1.177 30 A CA 1.531 53.596 52.037 0.046 0.000 0.636 30 A CB -0.214 18.802 19.000 0.027 0.000 0.815 30 A HN 0.192 nan 8.150 nan 0.000 0.449 31 K N -0.998 119.461 120.400 0.099 0.000 2.242 31 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 31 K C 1.742 178.435 176.600 0.155 0.000 1.050 31 K CA 0.726 57.076 56.287 0.105 0.000 0.981 31 K CB 0.054 32.596 32.500 0.071 0.000 0.795 31 K HN 0.569 nan 8.250 nan 0.000 0.477 32 E N -0.066 120.265 120.200 0.219 0.000 2.533 32 E HA -0.123 4.227 4.350 -0.000 0.000 0.203 32 E C 0.860 177.703 176.600 0.405 0.000 1.101 32 E CA 0.389 56.969 56.400 0.300 0.000 0.894 32 E CB 0.194 30.138 29.700 0.407 0.000 0.843 32 E HN 0.354 nan 8.360 nan 0.000 0.552 33 A N 0.153 123.184 122.820 0.351 0.000 1.944 33 A HA 0.071 4.391 4.320 -0.000 0.000 0.209 33 A C 1.672 179.371 177.584 0.192 0.000 1.328 33 A CA -0.144 52.109 52.037 0.360 0.000 0.693 33 A CB -0.056 19.140 19.000 0.327 0.000 0.994 33 A HN 0.289 nan 8.150 nan 0.000 0.485 34 L N 0.607 121.911 121.223 0.135 0.000 2.642 34 L HA -0.069 4.271 4.340 -0.000 0.000 0.236 34 L C 1.700 178.595 176.870 0.041 0.000 1.169 34 L CA 1.367 56.251 54.840 0.073 0.000 0.851 34 L CB -1.253 40.842 42.059 0.060 0.000 0.968 34 L HN 0.479 nan 8.230 nan 0.000 0.453 35 E N -0.079 120.147 120.200 0.044 0.000 2.062 35 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 35 E C 1.834 178.379 176.600 -0.093 0.000 0.949 35 E CA 0.249 56.647 56.400 -0.005 0.000 0.889 35 E CB 0.010 29.726 29.700 0.026 0.000 0.928 35 E HN -0.120 nan 8.360 nan 0.000 0.476 36 K N 0.386 120.660 120.400 -0.209 0.000 2.585 36 K HA -0.033 4.287 4.320 -0.000 0.000 0.194 36 K C 0.884 177.253 176.600 -0.385 0.000 1.037 36 K CA 0.992 57.012 56.287 -0.445 0.000 0.964 36 K CB -0.075 31.792 32.500 -1.056 0.000 0.787 36 K HN 0.169 nan 8.250 nan 0.000 0.488 37 T N -1.867 112.570 114.554 -0.194 0.000 3.018 37 T HA 0.092 4.442 4.350 -0.000 0.000 0.246 37 T C 1.026 175.696 174.700 -0.051 0.000 1.026 37 T CA 0.661 62.708 62.100 -0.087 0.000 1.081 37 T CB 0.412 69.290 68.868 0.016 0.000 0.970 37 T HN 0.346 nan 8.240 nan 0.000 0.475 38 G N 2.005 110.780 108.800 -0.042 0.000 2.196 38 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.268 38 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.268 38 G C 0.289 175.184 174.900 -0.008 0.000 0.975 38 G CA 0.192 45.276 45.100 -0.025 0.000 0.648 38 G HN 0.569 nan 8.290 nan 0.000 0.538 39 I N 0.848 121.420 120.570 0.003 0.000 2.752 39 I HA -0.015 4.155 4.170 -0.000 0.000 0.287 39 I C 1.234 177.357 176.117 0.012 0.000 1.188 39 I CA 0.030 61.336 61.300 0.010 0.000 1.427 39 I CB 0.518 38.530 38.000 0.020 0.000 1.365 39 I HN 0.326 nan 8.210 nan 0.000 0.585 40 N N 7.512 126.217 118.700 0.008 0.000 2.423 40 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 40 N C -1.814 173.702 175.510 0.011 0.000 1.283 40 N CA -1.129 51.926 53.050 0.008 0.000 0.932 40 N CB 0.901 39.391 38.487 0.004 0.000 1.185 40 N HN 0.310 nan 8.380 nan 0.000 0.483 41 P HA -0.155 nan 4.420 nan 0.000 0.215 41 P C 0.693 178.000 177.300 0.012 0.000 1.157 41 P CA 1.007 64.118 63.100 0.019 0.000 0.868 41 P CB 0.140 31.853 31.700 0.023 0.000 0.788 42 A N -0.221 122.605 122.820 0.009 0.000 3.291 42 A HA -0.030 4.290 4.320 -0.000 0.000 0.157 42 A C 0.546 178.131 177.584 0.001 0.000 0.779 42 A CA 1.868 53.908 52.037 0.005 0.000 1.190 42 A CB -2.138 16.865 19.000 0.005 0.000 0.838 42 A HN 0.368 nan 8.150 nan 0.000 0.524 43 T N -1.077 113.477 114.554 -0.000 0.000 1.249 43 T HA -0.126 4.224 4.350 -0.000 0.000 0.686 43 T C 0.219 174.915 174.700 -0.008 0.000 0.997 43 T CA 0.787 62.886 62.100 -0.003 0.000 3.518 43 T CB -0.643 68.224 68.868 -0.002 0.000 1.967 43 T HN 0.758 nan 8.240 nan 0.000 0.389 44 R N 2.419 122.912 120.500 -0.011 0.000 3.157 44 R HA 0.208 4.548 4.340 -0.000 0.000 0.290 44 R C 1.986 178.273 176.300 -0.020 0.000 1.050 44 R CA 0.117 56.205 56.100 -0.020 0.000 1.189 44 R CB -0.382 29.905 30.300 -0.020 0.000 1.179 44 R HN 0.607 nan 8.270 nan 0.000 0.536 45 V N 0.968 120.864 119.914 -0.029 0.000 2.719 45 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 45 V C 1.645 177.729 176.094 -0.018 0.000 1.065 45 V CA 1.906 64.190 62.300 -0.025 0.000 1.086 45 V CB -0.690 31.110 31.823 -0.037 0.000 0.700 45 V HN 0.737 nan 8.190 nan 0.000 0.467 46 K N 0.023 120.412 120.400 -0.018 0.000 2.633 46 K HA -0.122 4.198 4.320 -0.000 0.000 0.193 46 K C 0.270 176.865 176.600 -0.008 0.000 1.033 46 K CA 1.485 57.765 56.287 -0.012 0.000 0.980 46 K CB -0.100 32.393 32.500 -0.012 0.000 0.800 46 K HN 0.381 nan 8.250 nan 0.000 0.493 47 D N 0.212 120.607 120.400 -0.008 0.000 2.516 47 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 47 D C -0.388 175.910 176.300 -0.003 0.000 1.246 47 D CA -0.256 53.741 54.000 -0.005 0.000 0.808 47 D CB 0.385 41.182 40.800 -0.004 0.000 1.147 47 D HN 0.151 nan 8.370 nan 0.000 0.527 48 L N 2.413 123.633 121.223 -0.004 0.000 2.433 48 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 48 L C 0.479 177.349 176.870 0.000 0.000 1.128 48 L CA 0.357 55.197 54.840 -0.001 0.000 0.875 48 L CB 0.509 42.567 42.059 -0.002 0.000 1.171 48 L HN -0.140 nan 8.230 nan 0.000 0.463 49 T N 3.236 117.791 114.554 0.002 0.000 2.616 49 T HA -0.088 4.262 4.350 -0.000 0.000 0.327 49 T C 1.182 175.884 174.700 0.004 0.000 1.049 49 T CA -0.165 61.937 62.100 0.002 0.000 1.022 49 T CB 0.561 69.430 68.868 0.002 0.000 1.009 49 T HN 0.659 nan 8.240 nan 0.000 0.535 50 E N 0.049 120.251 120.200 0.003 0.000 2.086 50 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 50 E C 2.276 178.880 176.600 0.007 0.000 0.975 50 E CA 0.681 57.084 56.400 0.005 0.000 0.813 50 E CB -0.094 29.608 29.700 0.004 0.000 0.768 50 E HN 0.624 nan 8.360 nan 0.000 0.457 51 A N 0.989 123.812 122.820 0.005 0.000 2.123 51 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 51 A C 1.703 179.292 177.584 0.009 0.000 1.152 51 A CA 0.492 52.533 52.037 0.006 0.000 0.728 51 A CB -0.088 18.913 19.000 0.003 0.000 0.814 51 A HN 0.101 nan 8.150 nan 0.000 0.464 52 E N 0.040 120.245 120.200 0.009 0.000 2.046 52 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 52 E C 1.866 178.478 176.600 0.021 0.000 0.982 52 E CA 1.334 57.741 56.400 0.012 0.000 0.800 52 E CB -0.296 29.409 29.700 0.010 0.000 0.756 52 E HN 0.382 nan 8.360 nan 0.000 0.449 53 V N 1.623 121.548 119.914 0.018 0.000 2.469 53 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 53 V C 2.393 178.504 176.094 0.029 0.000 1.064 53 V CA 1.225 63.539 62.300 0.023 0.000 1.066 53 V CB -0.459 31.374 31.823 0.016 0.000 0.667 53 V HN 0.101 nan 8.190 nan 0.000 0.461 54 V N -0.260 119.669 119.914 0.024 0.000 2.379 54 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 54 V C 2.582 178.697 176.094 0.035 0.000 1.044 54 V CA 1.694 64.009 62.300 0.026 0.000 1.036 54 V CB -0.766 31.068 31.823 0.018 0.000 0.664 54 V HN 0.456 nan 8.190 nan 0.000 0.453 55 R N 0.382 120.903 120.500 0.035 0.000 2.075 55 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 55 R C 2.307 178.661 176.300 0.089 0.000 1.140 55 R CA 1.906 58.033 56.100 0.045 0.000 0.928 55 R CB -0.860 29.453 30.300 0.022 0.000 0.834 55 R HN 0.466 nan 8.270 nan 0.000 0.429 56 L N 0.487 121.770 121.223 0.099 0.000 2.042 56 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 56 L C 2.534 179.474 176.870 0.117 0.000 1.076 56 L CA 1.701 56.632 54.840 0.153 0.000 0.749 56 L CB -1.103 41.037 42.059 0.135 0.000 0.893 56 L HN 0.101 nan 8.230 nan 0.000 0.432 57 R N 0.278 120.825 120.500 0.079 0.000 2.115 57 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 57 R C 2.318 178.647 176.300 0.048 0.000 1.133 57 R CA 1.995 58.130 56.100 0.059 0.000 0.935 57 R CB -0.245 30.081 30.300 0.043 0.000 0.853 57 R HN 0.425 nan 8.270 nan 0.000 0.433 58 E N -0.615 119.617 120.200 0.053 0.000 2.204 58 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 58 E C 1.622 178.256 176.600 0.057 0.000 0.989 58 E CA 0.905 57.331 56.400 0.045 0.000 0.824 58 E CB -0.196 29.530 29.700 0.044 0.000 0.756 58 E HN 0.473 nan 8.360 nan 0.000 0.477 59 Y N 0.585 120.850 120.300 -0.059 0.000 2.397 59 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 59 Y C 1.981 177.768 175.900 -0.189 0.000 1.115 59 Y CA 0.519 58.545 58.100 -0.124 0.000 1.208 59 Y CB 0.063 38.451 38.460 -0.120 0.000 1.046 59 Y HN -0.213 nan 8.280 nan 0.000 0.552 60 V N 0.215 119.998 119.914 -0.219 0.000 2.379 60 V HA -0.177 3.943 4.120 -0.000 0.000 0.243 60 V C 1.964 177.996 176.094 -0.103 0.000 1.035 60 V CA 1.907 64.088 62.300 -0.199 0.000 1.035 60 V CB -0.549 31.354 31.823 0.134 0.000 0.673 60 V HN 0.267 nan 8.190 nan 0.000 0.457 61 E N 0.770 120.945 120.200 -0.041 0.000 2.204 61 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 61 E C 0.401 176.965 176.600 -0.061 0.000 0.990 61 E CA 0.808 57.201 56.400 -0.012 0.000 0.821 61 E CB -0.143 29.560 29.700 0.006 0.000 0.750 61 E HN 0.670 nan 8.360 nan 0.000 0.477 62 N N -0.324 118.290 118.700 -0.144 0.000 2.626 62 N HA 0.113 4.853 4.740 -0.000 0.000 0.249 62 N C -0.390 174.902 175.510 -0.364 0.000 1.021 62 N CA -0.022 52.928 53.050 -0.166 0.000 0.886 62 N CB 1.666 40.099 38.487 -0.090 0.000 1.149 62 N HN -0.115 nan 8.380 nan 0.000 0.517 63 T N 0.213 114.517 114.554 -0.417 0.000 4.237 63 T HA -0.014 4.336 4.350 -0.000 0.000 0.277 63 T C -1.629 172.680 174.700 -0.652 0.000 1.475 63 T CA -0.040 61.618 62.100 -0.735 0.000 1.811 63 T CB -0.271 67.664 68.868 -1.555 0.000 0.964 63 T HN 0.429 nan 8.240 nan 0.000 0.835 64 W N 2.117 123.325 121.300 -0.154 0.000 3.031 64 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 64 W C -0.513 175.962 176.519 -0.072 0.000 1.187 64 W CA -1.020 56.262 57.345 -0.105 0.000 1.166 64 W CB 1.554 30.945 29.460 -0.115 0.000 1.437 64 W HN 0.068 nan 8.180 nan 0.000 0.551 65 K N 2.076 122.592 120.400 0.193 0.000 2.253 65 K HA 0.546 4.866 4.320 -0.000 0.000 0.277 65 K C -0.956 175.695 176.600 0.086 0.000 1.053 65 K CA -0.193 56.155 56.287 0.102 0.000 0.892 65 K CB 0.499 33.041 32.500 0.069 0.000 1.102 65 K HN 0.280 nan 8.250 nan 0.000 0.469 66 L N 2.328 123.604 121.223 0.088 0.000 2.211 66 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 66 L C 0.891 177.831 176.870 0.118 0.000 1.031 66 L CA -0.546 54.345 54.840 0.085 0.000 0.877 66 L CB 0.746 42.858 42.059 0.089 0.000 1.457 66 L HN 0.744 nan 8.230 nan 0.000 0.466 67 E N 0.535 120.834 120.200 0.166 0.000 3.643 67 E HA -0.372 3.978 4.350 -0.000 0.000 0.419 67 E C 1.413 178.087 176.600 0.124 0.000 1.629 67 E CA 1.764 58.268 56.400 0.173 0.000 1.731 67 E CB -1.276 28.485 29.700 0.103 0.000 1.561 67 E HN 0.940 nan 8.360 nan 0.000 0.406 68 G N 0.989 109.826 108.800 0.061 0.000 2.783 68 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.225 68 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.225 68 G C 1.448 176.376 174.900 0.047 0.000 1.191 68 G CA 1.849 46.969 45.100 0.034 0.000 0.774 68 G HN 0.557 nan 8.290 nan 0.000 0.632 69 E N -0.303 119.930 120.200 0.055 0.000 2.070 69 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 69 E C 2.506 179.148 176.600 0.071 0.000 1.004 69 E CA 0.983 57.414 56.400 0.053 0.000 0.805 69 E CB -0.218 29.511 29.700 0.049 0.000 0.744 69 E HN 0.459 nan 8.360 nan 0.000 0.451 70 L N 0.701 121.989 121.223 0.108 0.000 1.988 70 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 70 L C 2.519 179.511 176.870 0.204 0.000 1.071 70 L CA 1.262 56.183 54.840 0.136 0.000 0.744 70 L CB -0.194 41.945 42.059 0.133 0.000 0.893 70 L HN 0.086 nan 8.230 nan 0.000 0.433 71 R N 0.085 120.749 120.500 0.272 0.000 2.196 71 R HA -0.282 4.058 4.340 -0.000 0.000 0.234 71 R C 2.137 178.467 176.300 0.051 0.000 1.113 71 R CA 2.060 58.228 56.100 0.114 0.000 0.899 71 R CB -1.072 29.163 30.300 -0.108 0.000 0.863 71 R HN 0.546 nan 8.270 nan 0.000 0.430 72 A N 0.778 123.609 122.820 0.019 0.000 2.125 72 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 72 A C 2.033 179.627 177.584 0.017 0.000 1.156 72 A CA 1.359 53.398 52.037 0.004 0.000 0.671 72 A CB -0.479 18.520 19.000 -0.002 0.000 0.794 72 A HN 0.534 nan 8.150 nan 0.000 0.459 73 E N 0.170 120.393 120.200 0.038 0.000 2.028 73 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 73 E C 1.860 178.474 176.600 0.024 0.000 0.988 73 E CA 1.600 58.018 56.400 0.031 0.000 0.799 73 E CB -0.152 29.572 29.700 0.040 0.000 0.755 73 E HN 0.343 nan 8.360 nan 0.000 0.447 74 V N 1.914 121.852 119.914 0.041 0.000 2.252 74 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 74 V C 2.641 178.727 176.094 -0.013 0.000 1.056 74 V CA 1.964 64.277 62.300 0.023 0.000 1.022 74 V CB -1.220 30.640 31.823 0.062 0.000 0.641 74 V HN 0.469 nan 8.190 nan 0.000 0.445 75 A N -0.100 122.711 122.820 -0.016 0.000 2.067 75 A HA -0.291 4.029 4.320 -0.000 0.000 0.224 75 A C 2.309 179.872 177.584 -0.036 0.000 1.172 75 A CA 2.694 54.710 52.037 -0.036 0.000 0.662 75 A CB -0.730 18.252 19.000 -0.030 0.000 0.814 75 A HN 0.691 nan 8.150 nan 0.000 0.468 76 A N 0.100 122.908 122.820 -0.021 0.000 1.835 76 A HA -0.114 4.206 4.320 -0.000 0.000 0.213 76 A C 1.877 179.448 177.584 -0.021 0.000 1.210 76 A CA 1.222 53.250 52.037 -0.016 0.000 0.605 76 A CB -0.670 18.328 19.000 -0.004 0.000 0.860 76 A HN 0.574 nan 8.150 nan 0.000 0.447 77 N N 0.465 119.154 118.700 -0.019 0.000 2.112 77 N HA -0.260 4.480 4.740 -0.000 0.000 0.200 77 N C 1.582 177.071 175.510 -0.034 0.000 1.011 77 N CA 2.232 55.272 53.050 -0.017 0.000 0.891 77 N CB -0.732 37.745 38.487 -0.017 0.000 1.060 77 N HN 0.442 nan 8.380 nan 0.000 0.478 78 I N 1.574 122.088 120.570 -0.094 0.000 2.090 78 I HA -0.183 3.987 4.170 -0.000 0.000 0.236 78 I C 2.301 178.385 176.117 -0.055 0.000 1.064 78 I CA 1.185 62.393 61.300 -0.153 0.000 1.324 78 I CB -0.585 37.256 38.000 -0.265 0.000 1.044 78 I HN -0.001 nan 8.210 nan 0.000 0.399 79 K N 0.758 121.129 120.400 -0.049 0.000 2.293 79 K HA -0.236 4.084 4.320 -0.000 0.000 0.204 79 K C 2.182 178.778 176.600 -0.007 0.000 1.045 79 K CA 1.272 57.545 56.287 -0.023 0.000 0.933 79 K CB -0.270 32.217 32.500 -0.022 0.000 0.736 79 K HN 0.406 nan 8.250 nan 0.000 0.463 80 R N 0.583 121.081 120.500 -0.004 0.000 2.054 80 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 80 R C 2.249 178.562 176.300 0.022 0.000 1.176 80 R CA 0.850 56.955 56.100 0.009 0.000 0.934 80 R CB -0.628 29.679 30.300 0.011 0.000 0.828 80 R HN 0.067 nan 8.270 nan 0.000 0.441 81 L N 1.180 122.427 121.223 0.040 0.000 2.574 81 L HA -0.214 4.126 4.340 -0.000 0.000 0.230 81 L C 2.260 179.161 176.870 0.051 0.000 1.160 81 L CA 0.606 55.485 54.840 0.064 0.000 0.807 81 L CB -0.575 41.560 42.059 0.127 0.000 0.931 81 L HN 0.348 nan 8.230 nan 0.000 0.450 82 M N 0.396 120.018 119.600 0.035 0.000 2.153 82 M HA -0.146 4.334 4.480 -0.000 0.000 0.257 82 M C 2.078 178.384 176.300 0.010 0.000 1.107 82 M CA 1.892 57.203 55.300 0.020 0.000 1.109 82 M CB -0.585 32.022 32.600 0.011 0.000 1.240 82 M HN 0.245 nan 8.290 nan 0.000 0.436 83 D N 1.058 121.463 120.400 0.008 0.000 2.192 83 D HA -0.203 4.437 4.640 -0.000 0.000 0.189 83 D C 0.883 177.189 176.300 0.010 0.000 1.007 83 D CA 1.444 55.448 54.000 0.007 0.000 0.859 83 D CB -1.494 39.311 40.800 0.007 0.000 0.936 83 D HN 0.564 nan 8.370 nan 0.000 0.447 84 I N -0.989 119.591 120.570 0.016 0.000 2.517 84 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 84 I C 1.520 177.650 176.117 0.021 0.000 1.106 84 I CA -0.198 61.115 61.300 0.020 0.000 1.402 84 I CB 1.254 39.270 38.000 0.026 0.000 1.399 84 I HN -0.139 nan 8.210 nan 0.000 0.535 85 G N 5.885 114.698 108.800 0.022 0.000 2.564 85 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 85 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 85 G C 0.828 175.752 174.900 0.041 0.000 1.124 85 G CA 0.133 45.247 45.100 0.022 0.000 0.764 85 G HN 0.848 nan 8.290 nan 0.000 0.550 86 C N 0.072 119.404 119.300 0.053 0.000 2.431 86 C HA -0.049 4.411 4.460 -0.000 0.000 0.397 86 C C 1.891 176.938 174.990 0.095 0.000 1.436 86 C CA -0.389 58.679 59.018 0.085 0.000 1.596 86 C CB -0.735 27.048 27.740 0.071 0.000 2.550 86 C HN 0.558 nan 8.230 nan 0.000 0.596 87 Y N 3.333 123.629 120.300 -0.006 0.000 2.081 87 Y HA -0.180 4.370 4.550 -0.000 0.000 0.280 87 Y C 2.675 178.550 175.900 -0.042 0.000 1.163 87 Y CA 2.688 60.775 58.100 -0.023 0.000 1.135 87 Y CB -0.456 37.988 38.460 -0.027 0.000 0.970 87 Y HN 0.787 nan 8.280 nan 0.000 0.498 88 R N -0.679 119.877 120.500 0.093 0.000 2.189 88 R HA -0.305 4.035 4.340 -0.000 0.000 0.252 88 R C 2.402 178.660 176.300 -0.070 0.000 1.134 88 R CA 1.823 57.920 56.100 -0.004 0.000 0.954 88 R CB -1.136 29.215 30.300 0.085 0.000 0.890 88 R HN 0.570 nan 8.270 nan 0.000 0.443 89 G N 0.390 109.209 108.800 0.032 0.000 2.433 89 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 89 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 89 G C 1.437 176.298 174.900 -0.065 0.000 1.186 89 G CA 0.719 45.857 45.100 0.064 0.000 0.779 89 G HN 0.230 nan 8.290 nan 0.000 0.543 90 L N -0.012 121.099 121.223 -0.186 0.000 2.151 90 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 90 L C 3.172 179.859 176.870 -0.306 0.000 1.084 90 L CA 1.122 55.774 54.840 -0.314 0.000 0.764 90 L CB -0.316 41.353 42.059 -0.649 0.000 0.891 90 L HN 0.134 nan 8.230 nan 0.000 0.435 91 R N -1.052 119.252 120.500 -0.328 0.000 2.075 91 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 91 R C 2.103 178.274 176.300 -0.215 0.000 1.114 91 R CA 1.008 56.939 56.100 -0.282 0.000 0.972 91 R CB -0.970 29.150 30.300 -0.300 0.000 0.869 91 R HN 0.477 nan 8.270 nan 0.000 0.437 92 H N 0.565 119.603 119.070 -0.053 0.000 2.521 92 H HA 0.093 4.649 4.556 -0.000 0.000 0.286 92 H C 1.929 177.231 175.328 -0.043 0.000 1.034 92 H CA 0.623 56.650 56.048 -0.035 0.000 1.278 92 H CB 0.115 29.862 29.762 -0.025 0.000 1.386 92 H HN 0.137 nan 8.280 nan 0.000 0.567 93 R N 0.616 121.128 120.500 0.020 0.000 2.092 93 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 93 R C 1.760 178.046 176.300 -0.024 0.000 1.119 93 R CA 0.893 56.986 56.100 -0.013 0.000 0.970 93 R CB 0.123 30.389 30.300 -0.058 0.000 0.864 93 R HN 0.257 nan 8.270 nan 0.000 0.440 94 R N -0.656 119.817 120.500 -0.044 0.000 2.362 94 R HA 0.141 4.481 4.340 -0.000 0.000 0.227 94 R C 0.357 176.646 176.300 -0.019 0.000 0.905 94 R CA 0.454 56.532 56.100 -0.036 0.000 1.067 94 R CB 1.151 31.421 30.300 -0.051 0.000 1.078 94 R HN 0.278 nan 8.270 nan 0.000 0.516 95 G N 1.925 110.722 108.800 -0.005 0.000 2.368 95 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.290 95 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.290 95 G C -0.606 174.294 174.900 0.000 0.000 1.098 95 G CA -0.115 44.993 45.100 0.012 0.000 1.073 95 G HN 0.087 nan 8.290 nan 0.000 0.511 96 L N -0.128 121.084 121.223 -0.019 0.000 2.540 96 L HA 0.684 5.024 4.340 -0.000 0.000 0.256 96 L C -2.030 174.816 176.870 -0.041 0.000 1.001 96 L CA -2.126 52.701 54.840 -0.021 0.000 0.843 96 L CB 1.992 44.038 42.059 -0.022 0.000 1.436 96 L HN -0.019 nan 8.230 nan 0.000 0.410 97 P HA -0.127 nan 4.420 nan 0.000 0.273 97 P C -0.003 177.261 177.300 -0.059 0.000 1.193 97 P CA 0.393 63.480 63.100 -0.022 0.000 0.777 97 P CB 0.618 32.316 31.700 -0.002 0.000 0.803 98 V N 0.766 120.646 119.914 -0.056 0.000 3.221 98 V HA 0.126 4.246 4.120 -0.000 0.000 0.254 98 V C 2.203 178.292 176.094 -0.008 0.000 1.586 98 V CA 0.547 62.798 62.300 -0.082 0.000 1.074 98 V CB -0.274 31.402 31.823 -0.244 0.000 0.912 98 V HN 0.409 nan 8.190 nan 0.000 0.426 99 R N 1.170 121.673 120.500 0.005 0.000 2.254 99 R HA 0.430 4.770 4.340 -0.000 0.000 0.195 99 R C 1.017 177.322 176.300 0.010 0.000 0.957 99 R CA 0.930 57.039 56.100 0.015 0.000 1.024 99 R CB 0.708 31.020 30.300 0.020 0.000 0.952 99 R HN 0.497 nan 8.270 nan 0.000 0.484 100 G N 1.324 110.129 108.800 0.008 0.000 3.246 100 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.234 100 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.234 100 G C -1.125 173.776 174.900 0.001 0.000 3.750 100 G CA -0.817 44.284 45.100 0.001 0.000 0.588 100 G HN 0.020 nan 8.290 nan 0.000 0.345 101 Q N -0.217 119.586 119.800 0.005 0.000 2.451 101 Q HA 0.760 5.100 4.340 -0.000 0.000 0.281 101 Q C 0.221 176.224 176.000 0.005 0.000 1.099 101 Q CA -1.131 54.675 55.803 0.004 0.000 0.806 101 Q CB 1.879 30.620 28.738 0.005 0.000 1.419 101 Q HN 0.609 nan 8.270 nan 0.000 0.427 102 R N -0.524 119.978 120.500 0.003 0.000 2.726 102 R HA 0.597 4.937 4.340 -0.000 0.000 0.272 102 R C 0.296 176.600 176.300 0.007 0.000 1.097 102 R CA -0.125 55.978 56.100 0.004 0.000 1.198 102 R CB 0.081 30.382 30.300 0.001 0.000 1.114 102 R HN 0.736 nan 8.270 nan 0.000 0.550 103 T N -3.331 111.227 114.554 0.008 0.000 3.714 103 T HA 0.262 4.612 4.350 -0.000 0.000 0.309 103 T C 0.737 175.441 174.700 0.006 0.000 0.958 103 T CA -0.664 61.441 62.100 0.008 0.000 1.010 103 T CB -0.086 68.789 68.868 0.012 0.000 1.202 103 T HN 0.669 nan 8.240 nan 0.000 0.476 104 R N 1.465 121.968 120.500 0.005 0.000 2.062 104 R HA 0.163 4.503 4.340 -0.000 0.000 0.226 104 R C 1.032 177.333 176.300 0.003 0.000 1.125 104 R CA 1.768 57.870 56.100 0.004 0.000 0.966 104 R CB 0.042 30.343 30.300 0.002 0.000 0.861 104 R HN 0.615 nan 8.270 nan 0.000 0.433 105 T N -2.618 111.937 114.554 0.002 0.000 2.716 105 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 105 T C -0.619 174.082 174.700 0.002 0.000 1.052 105 T CA -0.914 61.187 62.100 0.002 0.000 1.024 105 T CB 1.222 70.091 68.868 0.001 0.000 1.349 105 T HN 0.355 nan 8.240 nan 0.000 0.525 106 N N -0.188 118.513 118.700 0.002 0.000 6.746 106 N HA -0.177 4.563 4.740 -0.000 0.000 0.415 106 N C 0.693 176.205 175.510 0.003 0.000 0.941 106 N CA 1.602 54.654 53.050 0.002 0.000 1.510 106 N CB -1.365 37.123 38.487 0.002 0.000 0.796 106 N HN 2.264 nan 8.380 nan 0.000 0.371 107 A N -1.563 121.259 122.820 0.003 0.000 3.194 107 A HA -0.213 4.107 4.320 -0.000 0.000 0.235 107 A C 1.260 178.846 177.584 0.004 0.000 1.339 107 A CA 1.495 53.534 52.037 0.004 0.000 0.930 107 A CB -1.088 17.915 19.000 0.004 0.000 1.101 107 A HN 0.578 nan 8.150 nan 0.000 0.713 108 R N -0.407 120.095 120.500 0.003 0.000 2.193 108 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 108 R C 2.175 178.476 176.300 0.003 0.000 1.110 108 R CA 1.795 57.896 56.100 0.002 0.000 0.988 108 R CB -1.282 29.019 30.300 0.001 0.000 0.871 108 R HN 0.824 nan 8.270 nan 0.000 0.458 109 T N -0.114 114.443 114.554 0.004 0.000 2.809 109 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 109 T C 1.655 176.360 174.700 0.009 0.000 1.039 109 T CA 0.971 63.074 62.100 0.006 0.000 1.141 109 T CB 0.063 68.935 68.868 0.006 0.000 0.869 109 T HN 0.049 nan 8.240 nan 0.000 0.437 110 R N 0.674 121.181 120.500 0.012 0.000 2.310 110 R HA 0.305 4.645 4.340 -0.000 0.000 0.202 110 R C 1.719 178.026 176.300 0.012 0.000 0.933 110 R CA 0.817 56.927 56.100 0.017 0.000 1.054 110 R CB -0.196 30.116 30.300 0.020 0.000 0.985 110 R HN 0.340 nan 8.270 nan 0.000 0.489 111 K N -1.040 119.364 120.400 0.007 0.000 2.450 111 K HA 0.233 4.553 4.320 -0.000 0.000 0.206 111 K C -0.289 176.312 176.600 0.002 0.000 1.148 111 K CA 0.524 56.813 56.287 0.004 0.000 1.014 111 K CB 0.646 33.147 32.500 0.002 0.000 0.966 111 K HN 0.231 nan 8.250 nan 0.000 0.566 112 G N 1.727 110.529 108.800 0.003 0.000 2.756 112 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.678 112 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.678 112 G C -2.816 172.085 174.900 0.000 0.000 1.349 112 G CA -1.007 44.093 45.100 0.001 0.000 0.847 112 G HN 0.026 nan 8.290 nan 0.000 0.548 113 P HA 0.235 nan 4.420 nan 0.000 0.267 113 P C 0.447 177.747 177.300 -0.001 0.000 1.209 113 P CA -0.006 63.093 63.100 -0.001 0.000 0.763 113 P CB 0.313 32.012 31.700 -0.002 0.000 0.816 114 R N 3.386 123.886 120.500 -0.001 0.000 2.695 114 R HA -0.135 4.205 4.340 -0.000 0.000 0.304 114 R C -0.025 176.274 176.300 -0.001 0.000 0.836 114 R CA 0.916 57.015 56.100 -0.001 0.000 1.135 114 R CB -0.414 29.886 30.300 -0.001 0.000 0.882 114 R HN 0.432 nan 8.270 nan 0.000 0.413 115 K N 2.680 123.079 120.400 -0.001 0.000 2.432 115 K HA 0.144 4.464 4.320 -0.000 0.000 0.226 115 K C -0.217 176.382 176.600 -0.001 0.000 1.057 115 K CA -0.263 56.023 56.287 -0.001 0.000 1.034 115 K CB 1.329 33.828 32.500 -0.001 0.000 1.561 115 K HN 0.415 nan 8.250 nan 0.000 0.492 116 T N 0.181 114.734 114.554 -0.001 0.000 2.795 116 T HA 0.066 4.416 4.350 -0.000 0.000 0.314 116 T C 1.115 175.814 174.700 -0.001 0.000 1.069 116 T CA -0.349 61.751 62.100 -0.001 0.000 1.071 116 T CB 0.991 69.858 68.868 -0.001 0.000 0.988 116 T HN 0.156 nan 8.240 nan 0.000 0.543 117 V N -0.523 119.390 119.914 -0.001 0.000 5.291 117 V HA 0.735 4.855 4.120 -0.000 0.000 0.121 117 V C -0.326 175.767 176.094 -0.001 0.000 1.045 117 V CA -0.035 62.264 62.300 -0.001 0.000 1.244 117 V CB 0.145 31.968 31.823 -0.001 0.000 1.865 117 V HN 1.095 nan 8.190 nan 0.000 0.566 118 A N -0.267 122.553 122.820 -0.000 0.000 1.662 118 A HA 0.612 4.932 4.320 -0.000 0.000 0.241 118 A C -0.192 177.392 177.584 -0.000 0.000 1.562 118 A CA 0.641 52.678 52.037 -0.000 0.000 1.589 118 A CB -0.216 18.784 19.000 -0.000 0.000 0.821 118 A HN 2.150 nan 8.150 nan 0.000 0.767 119 G N 0.000 108.800 108.800 -0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925