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 2wh1_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK K 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 0.000 177.608 177.584 0.041 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 R N -0.120 120.402 120.500 0.038 0.000 2.553 3 R HA 0.885 5.225 4.340 -0.000 0.000 0.263 3 R C -0.205 176.122 176.300 0.045 0.000 1.066 3 R CA -0.360 55.766 56.100 0.043 0.000 1.135 3 R CB 0.675 30.997 30.300 0.036 0.000 1.148 3 R HN 0.643 nan 8.270 nan 0.000 0.558 4 I N -1.304 119.297 120.570 0.053 0.000 2.910 4 I HA 0.206 4.376 4.170 -0.000 0.000 0.283 4 I C 0.090 176.242 176.117 0.059 0.000 0.952 4 I CA -0.374 60.960 61.300 0.056 0.000 2.062 4 I CB -0.182 37.860 38.000 0.070 0.000 1.798 4 I HN 0.746 nan 8.210 nan 0.000 0.410 5 A N 1.155 124.019 122.820 0.074 0.000 2.332 5 A HA 0.512 4.832 4.320 -0.000 0.000 0.258 5 A C 1.257 178.880 177.584 0.064 0.000 1.087 5 A CA 0.615 52.699 52.037 0.079 0.000 0.802 5 A CB -0.342 18.720 19.000 0.102 0.000 1.042 5 A HN 0.723 nan 8.150 nan 0.000 0.489 6 G N -0.114 108.721 108.800 0.059 0.000 3.181 6 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 6 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 6 G C 0.744 175.665 174.900 0.036 0.000 0.965 6 G CA 2.015 47.141 45.100 0.044 0.000 0.846 6 G HN 1.628 nan 8.290 nan 0.000 1.096 7 V N 0.701 120.636 119.914 0.034 0.000 3.172 7 V HA 0.324 4.444 4.120 -0.000 0.000 0.343 7 V C 0.038 176.153 176.094 0.034 0.000 1.429 7 V CA 0.119 62.436 62.300 0.028 0.000 1.149 7 V CB 0.833 32.666 31.823 0.017 0.000 1.106 7 V HN 0.496 nan 8.190 nan 0.000 0.526 8 E N 1.057 121.287 120.200 0.049 0.000 2.366 8 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 8 E C -0.842 175.799 176.600 0.068 0.000 1.051 8 E CA 0.097 56.534 56.400 0.062 0.000 0.884 8 E CB 1.373 31.125 29.700 0.087 0.000 1.006 8 E HN 0.258 nan 8.360 nan 0.000 0.417 9 I N 3.344 123.961 120.570 0.078 0.000 2.608 9 I HA 0.189 4.359 4.170 -0.000 0.000 0.280 9 I C -2.475 173.707 176.117 0.109 0.000 1.186 9 I CA -1.347 60.000 61.300 0.079 0.000 1.081 9 I CB 1.598 39.631 38.000 0.054 0.000 1.272 9 I HN 0.372 nan 8.210 nan 0.000 0.460 10 P HA 0.667 nan 4.420 nan 0.000 0.294 10 P C -0.915 176.445 177.300 0.101 0.000 1.294 10 P CA -0.647 62.563 63.100 0.184 0.000 0.827 10 P CB 1.703 33.508 31.700 0.175 0.000 0.992 11 R N 1.295 121.854 120.500 0.098 0.000 2.817 11 R HA 0.361 4.701 4.340 -0.000 0.000 0.268 11 R C 0.207 176.537 176.300 0.050 0.000 1.027 11 R CA -0.878 55.257 56.100 0.059 0.000 0.928 11 R CB 1.037 31.367 30.300 0.050 0.000 1.228 11 R HN 0.378 nan 8.270 nan 0.000 0.469 12 N N -0.149 118.570 118.700 0.033 0.000 2.765 12 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 12 N C -0.606 174.916 175.510 0.020 0.000 1.063 12 N CA 1.589 54.654 53.050 0.026 0.000 0.862 12 N CB -0.603 37.902 38.487 0.030 0.000 1.145 12 N HN 0.504 nan 8.380 nan 0.000 0.581 13 K N 0.251 120.659 120.400 0.014 0.000 2.296 13 K HA 0.457 4.777 4.320 -0.000 0.000 0.243 13 K C 0.211 176.800 176.600 -0.018 0.000 1.082 13 K CA -0.743 55.541 56.287 -0.003 0.000 0.929 13 K CB 1.268 33.759 32.500 -0.016 0.000 1.353 13 K HN -0.074 nan 8.250 nan 0.000 0.536 14 R N 1.458 121.937 120.500 -0.034 0.000 2.308 14 R HA 0.053 4.394 4.340 -0.000 0.000 0.305 14 R C 1.416 177.687 176.300 -0.048 0.000 1.053 14 R CA -0.116 55.964 56.100 -0.033 0.000 0.957 14 R CB 0.844 31.126 30.300 -0.031 0.000 1.022 14 R HN 0.498 nan 8.270 nan 0.000 0.461 15 V N 0.189 120.085 119.914 -0.029 0.000 2.380 15 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 15 V C 1.786 177.860 176.094 -0.034 0.000 1.063 15 V CA 2.248 64.533 62.300 -0.025 0.000 1.055 15 V CB -0.628 31.193 31.823 -0.004 0.000 0.657 15 V HN 0.806 nan 8.190 nan 0.000 0.455 16 D N 1.152 121.533 120.400 -0.032 0.000 2.117 16 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 16 D C 1.904 178.167 176.300 -0.062 0.000 0.987 16 D CA 1.999 55.981 54.000 -0.029 0.000 0.829 16 D CB -0.770 40.018 40.800 -0.020 0.000 0.961 16 D HN 0.467 nan 8.370 nan 0.000 0.460 17 V N 0.469 120.321 119.914 -0.102 0.000 3.354 17 V HA 0.182 4.302 4.120 -0.000 0.000 0.258 17 V C 2.614 178.511 176.094 -0.329 0.000 1.159 17 V CA 0.797 62.995 62.300 -0.170 0.000 1.125 17 V CB -0.150 31.581 31.823 -0.153 0.000 0.774 17 V HN 0.349 nan 8.190 nan 0.000 0.464 18 A N 0.381 123.034 122.820 -0.279 0.000 1.898 18 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 18 A C 2.093 179.539 177.584 -0.231 0.000 1.181 18 A CA 1.280 53.107 52.037 -0.350 0.000 0.620 18 A CB -0.445 18.469 19.000 -0.144 0.000 0.819 18 A HN 0.357 nan 8.150 nan 0.000 0.442 19 L N 0.413 121.577 121.223 -0.098 0.000 2.129 19 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 19 L C 2.587 179.457 176.870 0.000 0.000 1.087 19 L CA 2.368 57.204 54.840 -0.006 0.000 0.757 19 L CB -2.055 40.025 42.059 0.034 0.000 0.896 19 L HN 0.417 nan 8.230 nan 0.000 0.434 20 T N -1.313 113.199 114.554 -0.071 0.000 2.685 20 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 20 T C 1.175 175.974 174.700 0.164 0.000 1.034 20 T CA 1.008 63.106 62.100 -0.004 0.000 1.149 20 T CB -0.531 68.306 68.868 -0.053 0.000 0.860 20 T HN 0.340 nan 8.240 nan 0.000 0.449 21 Y N 1.695 122.013 120.300 0.029 0.000 3.168 21 Y HA 0.296 4.846 4.550 -0.000 0.000 0.373 21 Y C 0.226 176.156 175.900 0.050 0.000 1.073 21 Y CA -0.578 57.544 58.100 0.037 0.000 2.070 21 Y CB -1.033 37.446 38.460 0.032 0.000 2.252 21 Y HN 0.207 nan 8.280 nan 0.000 0.404 22 I N -0.348 120.345 120.570 0.205 0.000 2.680 22 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 22 I C -0.989 175.221 176.117 0.154 0.000 1.244 22 I CA -1.089 60.306 61.300 0.158 0.000 1.042 22 I CB 2.206 40.279 38.000 0.122 0.000 1.277 22 I HN 0.037 nan 8.210 nan 0.000 0.423 23 Y N 4.883 125.198 120.300 0.025 0.000 2.537 23 Y HA 0.406 4.956 4.550 -0.000 0.000 0.339 23 Y C 1.218 177.104 175.900 -0.023 0.000 1.066 23 Y CA 1.611 59.711 58.100 -0.001 0.000 1.357 23 Y CB 0.713 39.173 38.460 -0.001 0.000 1.175 23 Y HN 0.851 nan 8.280 nan 0.000 0.525 24 G N 4.687 113.242 108.800 -0.410 0.000 2.218 24 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 24 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 24 G C -0.692 173.990 174.900 -0.363 0.000 0.994 24 G CA -0.096 44.765 45.100 -0.399 0.000 0.637 24 G HN 0.511 nan 8.290 nan 0.000 0.505 25 I N 1.845 122.280 120.570 -0.225 0.000 2.389 25 I HA 0.713 4.883 4.170 -0.000 0.000 0.288 25 I C 0.732 176.770 176.117 -0.131 0.000 0.999 25 I CA -0.283 60.895 61.300 -0.202 0.000 1.129 25 I CB 1.541 39.506 38.000 -0.058 0.000 1.288 25 I HN 0.303 nan 8.210 nan 0.000 0.444 26 G N 3.504 112.207 108.800 -0.162 0.000 2.788 26 G HA2 0.421 4.381 3.960 -0.000 0.000 0.293 26 G HA3 0.421 4.381 3.960 -0.000 0.000 0.293 26 G C 0.422 175.275 174.900 -0.078 0.000 1.305 26 G CA -0.475 44.565 45.100 -0.100 0.000 1.005 26 G HN 0.414 nan 8.290 nan 0.000 0.496 27 K N -0.225 120.144 120.400 -0.051 0.000 2.113 27 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 27 K C 2.501 179.082 176.600 -0.031 0.000 1.047 27 K CA 2.413 58.679 56.287 -0.035 0.000 0.928 27 K CB -0.601 31.884 32.500 -0.026 0.000 0.716 27 K HN 0.483 nan 8.250 nan 0.000 0.446 28 A N 0.710 123.500 122.820 -0.051 0.000 1.828 28 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 28 A C 2.045 179.605 177.584 -0.040 0.000 1.203 28 A CA 1.805 53.815 52.037 -0.044 0.000 0.614 28 A CB -0.637 18.323 19.000 -0.068 0.000 0.844 28 A HN 0.361 nan 8.150 nan 0.000 0.445 29 R N -0.289 120.131 120.500 -0.133 0.000 2.377 29 R HA 0.011 4.351 4.340 -0.000 0.000 0.207 29 R C 1.961 178.284 176.300 0.039 0.000 1.075 29 R CA 0.485 56.472 56.100 -0.187 0.000 1.035 29 R CB -0.373 29.517 30.300 -0.684 0.000 0.857 29 R HN 0.581 nan 8.270 nan 0.000 0.475 30 A N 1.447 124.283 122.820 0.026 0.000 1.849 30 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 30 A C 1.600 179.243 177.584 0.097 0.000 1.269 30 A CA 0.785 52.861 52.037 0.064 0.000 0.605 30 A CB -0.151 18.856 19.000 0.011 0.000 0.937 30 A HN 0.126 nan 8.150 nan 0.000 0.461 31 K N 0.054 120.491 120.400 0.061 0.000 2.585 31 K HA -0.088 4.232 4.320 -0.000 0.000 0.194 31 K C 1.679 178.332 176.600 0.088 0.000 1.037 31 K CA 0.759 57.080 56.287 0.057 0.000 0.964 31 K CB 0.073 32.592 32.500 0.031 0.000 0.787 31 K HN 0.467 nan 8.250 nan 0.000 0.488 32 E N 1.015 121.304 120.200 0.149 0.000 2.033 32 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 32 E C 1.541 178.295 176.600 0.257 0.000 0.979 32 E CA 0.915 57.447 56.400 0.220 0.000 0.802 32 E CB 0.087 29.986 29.700 0.332 0.000 0.763 32 E HN 0.240 nan 8.360 nan 0.000 0.449 33 A N 0.581 123.620 122.820 0.365 0.000 2.238 33 A HA 0.093 4.413 4.320 -0.000 0.000 0.208 33 A C 2.008 179.657 177.584 0.108 0.000 1.177 33 A CA 0.107 52.353 52.037 0.350 0.000 0.804 33 A CB -0.247 19.079 19.000 0.543 0.000 0.823 33 A HN 0.216 nan 8.150 nan 0.000 0.482 34 L N -0.810 120.458 121.223 0.075 0.000 2.477 34 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 34 L C 2.431 179.285 176.870 -0.026 0.000 1.106 34 L CA 1.161 56.014 54.840 0.022 0.000 0.851 34 L CB -0.101 41.976 42.059 0.030 0.000 0.994 34 L HN 0.704 nan 8.230 nan 0.000 0.462 35 E N -0.361 119.814 120.200 -0.041 0.000 2.102 35 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 35 E C 1.856 178.373 176.600 -0.138 0.000 0.971 35 E CA 0.200 56.561 56.400 -0.066 0.000 0.821 35 E CB 0.034 29.711 29.700 -0.039 0.000 0.777 35 E HN 0.045 nan 8.360 nan 0.000 0.460 36 K N 0.815 121.063 120.400 -0.253 0.000 2.148 36 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 36 K C 2.335 178.693 176.600 -0.403 0.000 1.050 36 K CA 1.835 57.857 56.287 -0.442 0.000 0.942 36 K CB -0.437 31.487 32.500 -0.960 0.000 0.724 36 K HN 0.477 nan 8.250 nan 0.000 0.446 37 T N -2.448 111.916 114.554 -0.317 0.000 3.081 37 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 37 T C 1.184 175.822 174.700 -0.102 0.000 1.113 37 T CA 0.538 62.533 62.100 -0.174 0.000 1.082 37 T CB -0.106 68.717 68.868 -0.075 0.000 0.939 37 T HN 0.288 nan 8.240 nan 0.000 0.506 38 G N 1.577 110.316 108.800 -0.101 0.000 2.314 38 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.292 38 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.292 38 G C -0.166 174.711 174.900 -0.039 0.000 1.059 38 G CA 0.236 45.297 45.100 -0.064 0.000 0.982 38 G HN 0.698 nan 8.290 nan 0.000 0.505 39 I N -0.386 120.167 120.570 -0.029 0.000 2.509 39 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 39 I C 0.234 176.345 176.117 -0.010 0.000 1.020 39 I CA -1.214 60.077 61.300 -0.015 0.000 1.088 39 I CB 1.862 39.858 38.000 -0.006 0.000 1.267 39 I HN 0.159 nan 8.210 nan 0.000 0.430 40 N N 6.943 125.638 118.700 -0.008 0.000 2.513 40 N HA 0.180 4.920 4.740 -0.000 0.000 0.268 40 N C -1.976 173.532 175.510 -0.004 0.000 1.180 40 N CA -1.112 51.934 53.050 -0.007 0.000 0.948 40 N CB 1.230 39.713 38.487 -0.007 0.000 1.083 40 N HN 0.227 nan 8.380 nan 0.000 0.455 41 P HA -0.135 nan 4.420 nan 0.000 0.213 41 P C 0.776 178.070 177.300 -0.009 0.000 1.170 41 P CA 1.909 65.005 63.100 -0.006 0.000 0.898 41 P CB -0.071 31.625 31.700 -0.006 0.000 0.787 42 A N -0.478 122.337 122.820 -0.008 0.000 1.940 42 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 42 A C 1.211 178.791 177.584 -0.007 0.000 1.190 42 A CA 2.180 54.212 52.037 -0.008 0.000 0.647 42 A CB -2.326 16.671 19.000 -0.006 0.000 0.821 42 A HN 0.410 nan 8.150 nan 0.000 0.457 43 T N 0.022 114.573 114.554 -0.005 0.000 2.866 43 T HA 0.254 4.604 4.350 -0.000 0.000 0.293 43 T C 0.249 174.947 174.700 -0.003 0.000 1.005 43 T CA -0.637 61.461 62.100 -0.003 0.000 1.162 43 T CB 0.166 69.033 68.868 -0.002 0.000 0.968 43 T HN 0.327 nan 8.240 nan 0.000 0.530 44 R N 2.911 123.410 120.500 -0.001 0.000 2.679 44 R HA 0.104 4.444 4.340 -0.000 0.000 0.268 44 R C 1.412 177.713 176.300 0.003 0.000 1.044 44 R CA -0.484 55.616 56.100 -0.000 0.000 1.105 44 R CB 0.129 30.431 30.300 0.003 0.000 0.989 44 R HN 0.639 nan 8.270 nan 0.000 0.447 45 V N 2.983 122.899 119.914 0.004 0.000 3.141 45 V HA -0.200 3.920 4.120 -0.000 0.000 0.265 45 V C 2.042 178.144 176.094 0.014 0.000 1.126 45 V CA 1.752 64.058 62.300 0.010 0.000 1.141 45 V CB -0.744 31.087 31.823 0.013 0.000 0.743 45 V HN 0.713 nan 8.190 nan 0.000 0.492 46 K N 1.914 122.322 120.400 0.013 0.000 2.288 46 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 46 K C -0.355 176.252 176.600 0.011 0.000 1.048 46 K CA 1.301 57.596 56.287 0.014 0.000 0.956 46 K CB -0.100 32.408 32.500 0.013 0.000 0.746 46 K HN 0.616 nan 8.250 nan 0.000 0.461 47 D N 1.548 121.953 120.400 0.009 0.000 2.328 47 D HA 0.286 4.926 4.640 -0.000 0.000 0.243 47 D C -0.905 175.399 176.300 0.006 0.000 1.324 47 D CA -0.600 53.404 54.000 0.007 0.000 0.966 47 D CB 0.816 41.619 40.800 0.006 0.000 1.324 47 D HN 0.300 nan 8.370 nan 0.000 0.549 48 L N -1.583 119.645 121.223 0.007 0.000 2.543 48 L HA 0.692 5.032 4.340 -0.000 0.000 0.265 48 L C -0.446 176.428 176.870 0.006 0.000 0.945 48 L CA -1.071 53.772 54.840 0.006 0.000 0.869 48 L CB 1.815 43.878 42.059 0.007 0.000 1.294 48 L HN -0.013 nan 8.230 nan 0.000 0.405 49 T N 1.699 116.256 114.554 0.004 0.000 2.704 49 T HA -0.104 4.246 4.350 -0.000 0.000 0.251 49 T C 1.312 176.016 174.700 0.006 0.000 1.019 49 T CA 0.559 62.661 62.100 0.004 0.000 1.146 49 T CB 0.326 69.195 68.868 0.001 0.000 1.043 49 T HN 0.759 nan 8.240 nan 0.000 0.466 50 E N 1.947 122.151 120.200 0.006 0.000 2.171 50 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 50 E C 2.377 178.981 176.600 0.007 0.000 0.997 50 E CA 1.602 58.006 56.400 0.007 0.000 0.810 50 E CB -0.375 29.329 29.700 0.006 0.000 0.738 50 E HN 0.816 nan 8.360 nan 0.000 0.467 51 A N 1.136 123.959 122.820 0.005 0.000 1.898 51 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 51 A C 2.030 179.617 177.584 0.005 0.000 1.183 51 A CA 0.877 52.916 52.037 0.004 0.000 0.622 51 A CB -0.328 18.672 19.000 0.001 0.000 0.824 51 A HN 0.144 nan 8.150 nan 0.000 0.444 52 E N -0.200 120.002 120.200 0.003 0.000 2.187 52 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 52 E C 1.916 178.523 176.600 0.011 0.000 1.004 52 E CA 1.553 57.956 56.400 0.004 0.000 0.813 52 E CB -0.191 29.510 29.700 0.003 0.000 0.736 52 E HN 0.450 nan 8.360 nan 0.000 0.468 53 V N 0.144 120.066 119.914 0.014 0.000 2.302 53 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 53 V C 2.336 178.443 176.094 0.023 0.000 1.036 53 V CA 1.033 63.346 62.300 0.021 0.000 1.020 53 V CB -0.299 31.536 31.823 0.020 0.000 0.657 53 V HN 0.100 nan 8.190 nan 0.000 0.453 54 V N 0.484 120.409 119.914 0.018 0.000 2.231 54 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 54 V C 2.574 178.680 176.094 0.020 0.000 1.054 54 V CA 2.691 65.001 62.300 0.017 0.000 1.015 54 V CB -0.899 30.931 31.823 0.011 0.000 0.638 54 V HN 0.505 nan 8.190 nan 0.000 0.444 55 R N -0.441 120.068 120.500 0.016 0.000 2.113 55 R HA -0.220 4.120 4.340 -0.000 0.000 0.244 55 R C 2.377 178.697 176.300 0.034 0.000 1.142 55 R CA 2.045 58.154 56.100 0.015 0.000 0.953 55 R CB -0.442 29.859 30.300 0.001 0.000 0.860 55 R HN 0.427 nan 8.270 nan 0.000 0.438 56 L N 1.275 122.520 121.223 0.037 0.000 2.046 56 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 56 L C 2.435 179.353 176.870 0.080 0.000 1.077 56 L CA 1.978 56.856 54.840 0.063 0.000 0.747 56 L CB -0.966 41.125 42.059 0.053 0.000 0.896 56 L HN 0.275 nan 8.230 nan 0.000 0.432 57 R N -0.390 120.143 120.500 0.055 0.000 2.073 57 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 57 R C 2.058 178.376 176.300 0.030 0.000 1.134 57 R CA 1.389 57.516 56.100 0.045 0.000 0.952 57 R CB 0.021 30.341 30.300 0.034 0.000 0.850 57 R HN 0.375 nan 8.270 nan 0.000 0.433 58 E N 0.234 120.453 120.200 0.032 0.000 2.035 58 E HA -0.290 4.060 4.350 -0.000 0.000 0.204 58 E C 1.767 178.375 176.600 0.014 0.000 1.025 58 E CA 1.696 58.109 56.400 0.022 0.000 0.835 58 E CB -1.118 28.600 29.700 0.031 0.000 0.764 58 E HN 0.409 nan 8.360 nan 0.000 0.457 59 Y N 2.109 122.348 120.300 -0.101 0.000 2.006 59 Y HA -0.285 4.265 4.550 -0.000 0.000 0.266 59 Y C 2.541 178.286 175.900 -0.258 0.000 1.133 59 Y CA 1.648 59.642 58.100 -0.176 0.000 1.098 59 Y CB -0.844 37.521 38.460 -0.159 0.000 0.969 59 Y HN -0.147 nan 8.280 nan 0.000 0.482 60 V N 0.861 120.665 119.914 -0.184 0.000 2.223 60 V HA -0.454 3.666 4.120 -0.000 0.000 0.253 60 V C 2.351 178.303 176.094 -0.238 0.000 1.061 60 V CA 2.603 64.767 62.300 -0.227 0.000 1.035 60 V CB -1.131 30.745 31.823 0.089 0.000 0.653 60 V HN 0.590 nan 8.190 nan 0.000 0.454 61 E N -0.114 120.037 120.200 -0.082 0.000 2.233 61 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 61 E C 1.736 178.276 176.600 -0.101 0.000 1.004 61 E CA 2.118 58.492 56.400 -0.043 0.000 0.819 61 E CB -0.054 29.639 29.700 -0.011 0.000 0.738 61 E HN 0.802 nan 8.360 nan 0.000 0.478 62 N N -1.456 117.121 118.700 -0.206 0.000 2.545 62 N HA 0.014 4.754 4.740 -0.000 0.000 0.190 62 N C 1.434 176.737 175.510 -0.345 0.000 1.043 62 N CA 0.962 53.888 53.050 -0.207 0.000 0.879 62 N CB -0.177 38.216 38.487 -0.157 0.000 1.210 62 N HN -0.048 nan 8.380 nan 0.000 0.437 63 T N 0.715 114.862 114.554 -0.679 0.000 2.564 63 T HA -0.175 4.175 4.350 -0.000 0.000 0.264 63 T C 0.463 174.809 174.700 -0.591 0.000 1.100 63 T CA 2.176 63.693 62.100 -0.971 0.000 1.171 63 T CB -0.297 67.313 68.868 -2.097 0.000 0.863 63 T HN 0.460 nan 8.240 nan 0.000 0.430 64 W N 0.053 121.244 121.300 -0.181 0.000 3.878 64 W HA 0.838 5.498 4.660 0.000 0.000 0.372 64 W C -0.584 175.888 176.519 -0.078 0.000 1.166 64 W CA -1.415 55.863 57.345 -0.111 0.000 0.923 64 W CB -0.002 29.394 29.460 -0.106 0.000 1.827 64 W HN -0.342 nan 8.180 nan 0.000 0.625 65 K N -0.144 120.448 120.400 0.319 0.000 2.118 65 K HA 0.701 5.021 4.320 -0.000 0.000 0.254 65 K C -0.862 175.819 176.600 0.136 0.000 0.961 65 K CA -0.123 56.263 56.287 0.165 0.000 0.876 65 K CB 1.095 33.645 32.500 0.083 0.000 1.077 65 K HN 0.476 nan 8.250 nan 0.000 0.440 66 L N 0.162 121.456 121.223 0.118 0.000 2.813 66 L HA 0.427 4.767 4.340 -0.000 0.000 0.233 66 L C -0.862 176.101 176.870 0.155 0.000 1.313 66 L CA -0.952 53.948 54.840 0.100 0.000 1.390 66 L CB -0.497 41.648 42.059 0.142 0.000 1.671 66 L HN 0.609 nan 8.230 nan 0.000 0.481 67 E N 1.033 121.345 120.200 0.187 0.000 3.557 67 E HA 0.151 4.501 4.350 -0.000 0.000 0.264 67 E C 1.206 177.898 176.600 0.155 0.000 0.847 67 E CA 1.358 57.885 56.400 0.212 0.000 0.966 67 E CB -0.457 29.322 29.700 0.132 0.000 0.905 67 E HN 0.741 nan 8.360 nan 0.000 0.567 68 G N 5.131 114.018 108.800 0.145 0.000 3.403 68 G HA2 -0.503 3.457 3.960 -0.000 0.000 0.226 68 G HA3 -0.503 3.457 3.960 -0.000 0.000 0.226 68 G C 1.216 176.167 174.900 0.085 0.000 1.312 68 G CA 0.662 45.793 45.100 0.051 0.000 1.060 68 G HN 0.623 nan 8.290 nan 0.000 0.574 69 E N 0.478 120.731 120.200 0.087 0.000 2.097 69 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 69 E C 2.668 179.319 176.600 0.084 0.000 1.000 69 E CA 1.659 58.101 56.400 0.071 0.000 0.804 69 E CB -0.279 29.461 29.700 0.066 0.000 0.740 69 E HN 0.684 nan 8.360 nan 0.000 0.454 70 L N 0.335 121.629 121.223 0.118 0.000 2.179 70 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 70 L C 2.697 179.661 176.870 0.157 0.000 1.096 70 L CA 1.063 55.964 54.840 0.102 0.000 0.779 70 L CB -0.108 41.980 42.059 0.048 0.000 0.922 70 L HN -0.020 nan 8.230 nan 0.000 0.443 71 R N -0.043 120.620 120.500 0.271 0.000 2.148 71 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 71 R C 2.068 178.426 176.300 0.096 0.000 1.103 71 R CA 1.220 57.478 56.100 0.263 0.000 0.983 71 R CB -0.223 30.127 30.300 0.082 0.000 0.874 71 R HN 0.497 nan 8.270 nan 0.000 0.451 72 A N 0.348 123.209 122.820 0.068 0.000 1.968 72 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 72 A C 1.965 179.569 177.584 0.033 0.000 1.169 72 A CA 1.344 53.401 52.037 0.034 0.000 0.638 72 A CB -0.353 18.664 19.000 0.028 0.000 0.812 72 A HN 0.545 nan 8.150 nan 0.000 0.446 73 E N -0.264 119.963 120.200 0.045 0.000 2.112 73 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 73 E C 1.849 178.470 176.600 0.034 0.000 0.979 73 E CA 0.999 57.420 56.400 0.035 0.000 0.814 73 E CB -0.020 29.701 29.700 0.035 0.000 0.762 73 E HN 0.315 nan 8.360 nan 0.000 0.460 74 V N 1.490 121.433 119.914 0.048 0.000 2.220 74 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 74 V C 2.497 178.604 176.094 0.021 0.000 1.049 74 V CA 2.041 64.368 62.300 0.044 0.000 1.003 74 V CB -0.953 30.917 31.823 0.078 0.000 0.634 74 V HN 0.437 nan 8.190 nan 0.000 0.444 75 A N -0.103 122.725 122.820 0.013 0.000 1.948 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 75 A C 2.410 179.985 177.584 -0.015 0.000 1.177 75 A CA 2.392 54.416 52.037 -0.020 0.000 0.636 75 A CB -0.888 18.097 19.000 -0.025 0.000 0.815 75 A HN 0.647 nan 8.150 nan 0.000 0.449 76 A N 0.522 123.343 122.820 0.003 0.000 1.883 76 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 76 A C 1.934 179.525 177.584 0.011 0.000 1.186 76 A CA 1.896 53.937 52.037 0.006 0.000 0.624 76 A CB -0.703 18.305 19.000 0.013 0.000 0.822 76 A HN 0.592 nan 8.150 nan 0.000 0.444 77 N N 0.302 119.013 118.700 0.018 0.000 2.069 77 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 77 N C 1.640 177.173 175.510 0.039 0.000 1.031 77 N CA 1.765 54.833 53.050 0.030 0.000 0.852 77 N CB -0.580 37.929 38.487 0.037 0.000 1.018 77 N HN 0.594 nan 8.380 nan 0.000 0.423 78 I N 1.399 121.984 120.570 0.025 0.000 2.335 78 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 78 I C 2.101 178.232 176.117 0.023 0.000 1.129 78 I CA 1.142 62.455 61.300 0.022 0.000 1.402 78 I CB -0.128 37.795 38.000 -0.128 0.000 1.069 78 I HN 0.138 nan 8.210 nan 0.000 0.424 79 K N 0.491 120.893 120.400 0.005 0.000 2.001 79 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 79 K C 2.250 178.863 176.600 0.021 0.000 1.048 79 K CA 1.136 57.427 56.287 0.007 0.000 0.932 79 K CB -0.324 32.176 32.500 0.000 0.000 0.715 79 K HN 0.197 nan 8.250 nan 0.000 0.437 80 R N 1.559 122.073 120.500 0.023 0.000 2.113 80 R HA -0.160 4.180 4.340 -0.000 0.000 0.244 80 R C 2.084 178.404 176.300 0.034 0.000 1.142 80 R CA 1.447 57.563 56.100 0.026 0.000 0.953 80 R CB -0.457 29.858 30.300 0.026 0.000 0.860 80 R HN 0.147 nan 8.270 nan 0.000 0.438 81 L N 1.483 122.736 121.223 0.050 0.000 2.551 81 L HA -0.156 4.184 4.340 -0.000 0.000 0.230 81 L C 2.530 179.429 176.870 0.049 0.000 1.163 81 L CA 0.465 55.340 54.840 0.058 0.000 0.826 81 L CB -0.336 41.783 42.059 0.099 0.000 0.943 81 L HN 0.466 nan 8.230 nan 0.000 0.452 82 M N 0.067 119.691 119.600 0.040 0.000 2.334 82 M HA -0.053 4.427 4.480 -0.000 0.000 0.266 82 M C 1.225 177.539 176.300 0.022 0.000 1.082 82 M CA 1.334 56.652 55.300 0.029 0.000 1.141 82 M CB -0.772 31.842 32.600 0.022 0.000 1.380 82 M HN 0.307 nan 8.290 nan 0.000 0.440 83 D N 2.451 122.864 120.400 0.021 0.000 3.718 83 D HA -0.325 4.315 4.640 -0.000 0.000 0.435 83 D C 1.422 177.732 176.300 0.016 0.000 0.616 83 D CA 2.429 56.440 54.000 0.018 0.000 0.977 83 D CB -1.181 39.631 40.800 0.020 0.000 0.308 83 D HN 0.419 nan 8.370 nan 0.000 0.222 84 I N 0.399 120.979 120.570 0.017 0.000 3.251 84 I HA 0.210 4.380 4.170 -0.000 0.000 0.277 84 I C 1.670 177.798 176.117 0.018 0.000 1.268 84 I CA 1.347 62.657 61.300 0.016 0.000 1.449 84 I CB -1.241 36.769 38.000 0.016 0.000 1.083 84 I HN 0.791 nan 8.210 nan 0.000 0.464 85 G N 2.328 111.141 108.800 0.021 0.000 3.035 85 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.214 85 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.214 85 G C 0.130 175.049 174.900 0.031 0.000 1.063 85 G CA -0.339 44.774 45.100 0.021 0.000 1.109 85 G HN 0.423 nan 8.290 nan 0.000 0.563 86 C N 0.489 119.811 119.300 0.036 0.000 2.601 86 C HA 0.620 5.080 4.460 -0.000 0.000 0.409 86 C C 1.851 176.886 174.990 0.075 0.000 1.293 86 C CA -0.291 58.764 59.018 0.061 0.000 2.101 86 C CB -0.005 27.768 27.740 0.055 0.000 2.639 86 C HN 0.998 nan 8.230 nan 0.000 0.592 87 Y N 2.331 122.621 120.300 -0.017 0.000 2.096 87 Y HA -0.274 4.276 4.550 -0.000 0.000 0.278 87 Y C 2.804 178.676 175.900 -0.047 0.000 1.192 87 Y CA 2.595 60.679 58.100 -0.026 0.000 1.143 87 Y CB -0.361 38.084 38.460 -0.024 0.000 0.963 87 Y HN 0.833 nan 8.280 nan 0.000 0.505 88 R N 0.227 120.805 120.500 0.131 0.000 2.120 88 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 88 R C 2.370 178.566 176.300 -0.174 0.000 1.123 88 R CA 1.311 57.393 56.100 -0.030 0.000 0.975 88 R CB -0.836 29.499 30.300 0.058 0.000 0.866 88 R HN 0.586 nan 8.270 nan 0.000 0.446 89 G N 1.461 110.215 108.800 -0.078 0.000 2.402 89 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 89 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 89 G C 1.097 175.957 174.900 -0.068 0.000 1.162 89 G CA 0.559 45.636 45.100 -0.038 0.000 0.777 89 G HN 0.152 nan 8.290 nan 0.000 0.539 90 L N -2.019 119.127 121.223 -0.128 0.000 2.491 90 L HA 0.239 4.579 4.340 -0.000 0.000 0.164 90 L C 1.986 178.719 176.870 -0.228 0.000 0.979 90 L CA -0.525 54.233 54.840 -0.137 0.000 1.124 90 L CB -0.176 41.785 42.059 -0.164 0.000 1.685 90 L HN 0.099 nan 8.230 nan 0.000 0.467 91 R N -1.140 119.211 120.500 -0.249 0.000 4.070 91 R HA -0.290 4.050 4.340 -0.000 0.000 0.439 91 R C 1.470 177.711 176.300 -0.098 0.000 0.831 91 R CA 2.320 58.268 56.100 -0.253 0.000 1.684 91 R CB -1.994 28.047 30.300 -0.431 0.000 2.331 91 R HN 0.783 nan 8.270 nan 0.000 0.477 92 H N -0.677 118.333 119.070 -0.101 0.000 2.516 92 H HA 0.179 4.735 4.556 -0.000 0.000 0.284 92 H C 1.866 177.163 175.328 -0.052 0.000 0.999 92 H CA 0.451 56.462 56.048 -0.062 0.000 1.303 92 H CB 0.358 30.091 29.762 -0.049 0.000 1.452 92 H HN -0.018 nan 8.280 nan 0.000 0.530 93 R N 0.591 121.136 120.500 0.075 0.000 2.066 93 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 93 R C 1.912 178.216 176.300 0.006 0.000 1.131 93 R CA 0.936 57.050 56.100 0.024 0.000 0.955 93 R CB -0.185 30.116 30.300 0.002 0.000 0.851 93 R HN -0.004 nan 8.270 nan 0.000 0.432 94 R N -0.371 120.122 120.500 -0.012 0.000 2.323 94 R HA 0.155 4.495 4.340 -0.000 0.000 0.198 94 R C 0.624 176.921 176.300 -0.006 0.000 0.988 94 R CA 0.747 56.836 56.100 -0.017 0.000 1.041 94 R CB -0.386 29.891 30.300 -0.038 0.000 0.926 94 R HN 0.488 nan 8.270 nan 0.000 0.476 95 G N -0.060 108.749 108.800 0.015 0.000 2.179 95 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 95 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 95 G C 0.035 174.948 174.900 0.022 0.000 1.010 95 G CA 0.503 45.620 45.100 0.028 0.000 0.736 95 G HN 0.254 nan 8.290 nan 0.000 0.513 96 L N -0.460 120.762 121.223 -0.001 0.000 2.440 96 L HA 0.509 4.849 4.340 -0.000 0.000 0.262 96 L C -1.836 175.023 176.870 -0.019 0.000 1.072 96 L CA -2.619 52.212 54.840 -0.014 0.000 0.798 96 L CB 0.907 42.945 42.059 -0.035 0.000 1.307 96 L HN -0.167 nan 8.230 nan 0.000 0.475 97 P HA -0.001 nan 4.420 nan 0.000 0.268 97 P C -0.306 176.956 177.300 -0.063 0.000 1.205 97 P CA 0.035 63.125 63.100 -0.016 0.000 0.771 97 P CB 0.591 32.293 31.700 0.003 0.000 0.858 98 V N 3.716 123.580 119.914 -0.084 0.000 2.940 98 V HA 0.277 4.397 4.120 -0.000 0.000 0.366 98 V C 0.696 176.765 176.094 -0.041 0.000 1.353 98 V CA 0.173 62.388 62.300 -0.142 0.000 1.232 98 V CB -0.834 30.773 31.823 -0.361 0.000 1.278 98 V HN 0.516 nan 8.190 nan 0.000 0.546 99 R N 1.215 121.717 120.500 0.003 0.000 2.638 99 R HA 0.394 4.734 4.340 -0.000 0.000 0.269 99 R C 0.727 177.046 176.300 0.033 0.000 1.393 99 R CA -0.106 56.007 56.100 0.022 0.000 1.531 99 R CB 1.397 31.706 30.300 0.014 0.000 1.327 99 R HN 0.465 nan 8.270 nan 0.000 0.709 100 G N 2.505 111.340 108.800 0.058 0.000 2.256 100 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 100 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 100 G C -0.345 174.575 174.900 0.034 0.000 0.485 100 G CA 0.423 45.554 45.100 0.051 0.000 1.003 100 G HN 0.455 nan 8.290 nan 0.000 0.360 101 Q N 0.410 120.232 119.800 0.037 0.000 2.377 101 Q HA 0.389 4.729 4.340 -0.000 0.000 0.279 101 Q C 0.226 176.241 176.000 0.026 0.000 1.049 101 Q CA -1.222 54.596 55.803 0.025 0.000 0.825 101 Q CB 2.023 30.773 28.738 0.020 0.000 1.401 101 Q HN 0.797 nan 8.270 nan 0.000 0.404 102 R N 0.002 120.513 120.500 0.019 0.000 2.370 102 R HA 0.152 4.492 4.340 -0.000 0.000 0.309 102 R C 0.431 176.741 176.300 0.016 0.000 1.059 102 R CA 0.400 56.510 56.100 0.018 0.000 0.981 102 R CB 0.075 30.383 30.300 0.012 0.000 0.972 102 R HN 0.764 nan 8.270 nan 0.000 0.437 103 T N 0.218 114.783 114.554 0.019 0.000 3.067 103 T HA -0.049 4.301 4.350 -0.000 0.000 0.257 103 T C 1.763 176.470 174.700 0.012 0.000 1.105 103 T CA 0.208 62.317 62.100 0.015 0.000 1.104 103 T CB -0.062 68.816 68.868 0.016 0.000 0.925 103 T HN 0.712 nan 8.240 nan 0.000 0.498 104 R N 2.288 122.795 120.500 0.012 0.000 2.119 104 R HA -0.099 4.241 4.340 -0.000 0.000 0.246 104 R C 1.024 177.329 176.300 0.007 0.000 1.146 104 R CA 1.900 58.005 56.100 0.009 0.000 0.962 104 R CB -0.493 29.812 30.300 0.009 0.000 0.863 104 R HN 0.659 nan 8.270 nan 0.000 0.442 105 T N -3.108 111.450 114.554 0.007 0.000 2.807 105 T HA 0.325 4.675 4.350 -0.000 0.000 0.277 105 T C 0.115 174.819 174.700 0.006 0.000 1.006 105 T CA -0.653 61.451 62.100 0.006 0.000 1.006 105 T CB 1.063 69.934 68.868 0.005 0.000 1.274 105 T HN 0.355 nan 8.240 nan 0.000 0.569 106 N N 0.978 119.681 118.700 0.006 0.000 1.089 106 N HA -0.389 4.351 4.740 -0.000 0.000 0.121 106 N C 1.358 176.872 175.510 0.006 0.000 0.641 106 N CA 2.308 55.362 53.050 0.006 0.000 0.840 106 N CB -1.653 36.837 38.487 0.006 0.000 1.229 106 N HN 2.086 nan 8.380 nan 0.000 0.623 107 A N -1.334 121.490 122.820 0.007 0.000 2.861 107 A HA -0.294 4.026 4.320 -0.000 0.000 0.261 107 A C 1.425 179.014 177.584 0.007 0.000 1.351 107 A CA 2.273 54.315 52.037 0.008 0.000 0.904 107 A CB -1.508 17.497 19.000 0.009 0.000 1.076 107 A HN 0.575 nan 8.150 nan 0.000 0.729 108 R N -0.474 120.029 120.500 0.006 0.000 2.152 108 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 108 R C 2.196 178.500 176.300 0.006 0.000 1.117 108 R CA 1.989 58.092 56.100 0.005 0.000 0.981 108 R CB -1.062 29.240 30.300 0.004 0.000 0.870 108 R HN 0.693 nan 8.270 nan 0.000 0.451 109 T N 0.185 114.744 114.554 0.007 0.000 2.737 109 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 109 T C 1.189 175.895 174.700 0.010 0.000 1.040 109 T CA 1.386 63.491 62.100 0.009 0.000 1.142 109 T CB -0.099 68.776 68.868 0.011 0.000 0.861 109 T HN 0.237 nan 8.240 nan 0.000 0.456 110 R N 0.839 121.346 120.500 0.012 0.000 2.694 110 R HA 0.270 4.610 4.340 -0.000 0.000 0.334 110 R C -0.550 175.755 176.300 0.009 0.000 1.143 110 R CA 0.043 56.151 56.100 0.014 0.000 1.073 110 R CB 0.394 30.706 30.300 0.021 0.000 1.366 110 R HN 0.292 nan 8.270 nan 0.000 0.577 111 K N -0.510 119.893 120.400 0.005 0.000 2.523 111 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 111 K C -0.329 176.271 176.600 0.001 0.000 0.932 111 K CA -0.903 55.386 56.287 0.003 0.000 0.812 111 K CB 2.254 34.756 32.500 0.003 0.000 1.326 111 K HN 0.063 nan 8.250 nan 0.000 0.433 112 G N 3.015 111.814 108.800 -0.001 0.000 2.321 112 G HA2 0.044 4.004 3.960 -0.000 0.000 0.237 112 G HA3 0.044 4.004 3.960 -0.000 0.000 0.237 112 G C -1.646 173.254 174.900 -0.001 0.000 1.282 112 G CA -0.523 44.575 45.100 -0.002 0.000 0.886 112 G HN 0.353 nan 8.290 nan 0.000 0.528 113 P HA -0.244 nan 4.420 nan 0.000 0.246 113 P C 0.450 177.750 177.300 0.000 0.000 0.762 113 P CA 1.476 64.576 63.100 -0.001 0.000 1.095 113 P CB 0.064 31.763 31.700 -0.001 0.000 0.775 114 R N -1.843 118.656 120.500 -0.000 0.000 2.510 114 R HA 0.265 4.605 4.340 -0.000 0.000 0.287 114 R C -0.829 175.471 176.300 -0.000 0.000 1.084 114 R CA -0.767 55.333 56.100 0.000 0.000 0.934 114 R CB 1.481 31.781 30.300 0.001 0.000 1.201 114 R HN -0.096 nan 8.270 nan 0.000 0.431 115 K N 1.958 122.358 120.400 -0.000 0.000 2.307 115 K HA 0.119 4.439 4.320 -0.000 0.000 0.240 115 K C 0.796 177.396 176.600 -0.000 0.000 1.214 115 K CA 0.033 56.319 56.287 -0.000 0.000 1.149 115 K CB 0.178 32.678 32.500 -0.001 0.000 1.668 115 K HN 0.520 nan 8.250 nan 0.000 0.314 116 T N -0.160 114.394 114.554 -0.000 0.000 2.360 116 T HA -0.298 4.052 4.350 -0.000 0.000 0.226 116 T C 0.535 175.235 174.700 0.000 0.000 1.465 116 T CA 1.707 63.807 62.100 0.000 0.000 1.117 116 T CB -0.483 68.385 68.868 -0.000 0.000 0.844 116 T HN 0.366 nan 8.240 nan 0.000 0.424 117 V N -0.759 119.155 119.914 0.000 0.000 3.564 117 V HA 0.110 4.230 4.120 -0.000 0.000 0.510 117 V C -0.328 175.766 176.094 0.000 0.000 0.682 117 V CA -0.429 61.872 62.300 0.000 0.000 2.063 117 V CB -1.098 30.726 31.823 0.001 0.000 2.486 117 V HN 1.151 nan 8.190 nan 0.000 0.510 118 A N 1.338 124.158 122.820 0.001 0.000 2.355 118 A HA 1.010 5.330 4.320 -0.000 0.000 0.317 118 A C 0.188 177.772 177.584 0.001 0.000 1.094 118 A CA 0.322 52.359 52.037 0.001 0.000 0.764 118 A CB 1.847 20.847 19.000 0.000 0.000 1.230 118 A HN 2.395 nan 8.150 nan 0.000 0.448 119 G N 0.530 109.331 108.800 0.001 0.000 3.022 119 G HA2 0.552 4.512 3.960 -0.000 0.000 0.284 119 G HA3 0.552 4.512 3.960 -0.000 0.000 0.284 119 G C -0.472 174.429 174.900 0.001 0.000 1.375 119 G CA -0.863 44.238 45.100 0.001 0.000 0.902 119 G HN 0.783 nan 8.290 nan 0.000 0.538 120 K N -0.223 120.178 120.400 0.001 0.000 2.323 120 K HA 0.142 4.462 4.320 -0.000 0.000 0.259 120 K C 0.199 176.800 176.600 0.001 0.000 0.993 120 K CA 0.781 57.069 56.287 0.001 0.000 0.866 120 K CB 0.227 32.728 32.500 0.001 0.000 0.997 120 K HN 0.370 nan 8.250 nan 0.000 0.524 121 K N 0.102 120.502 120.400 0.001 0.000 2.208 121 K HA 0.717 5.037 4.320 -0.000 0.000 0.241 121 K C -0.618 175.983 176.600 0.001 0.000 1.087 121 K CA -0.950 55.337 56.287 0.001 0.000 0.883 121 K CB 1.680 34.181 32.500 0.001 0.000 1.360 121 K HN 0.545 nan 8.250 nan 0.000 0.496 122 K N 0.000 120.400 120.400 0.001 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 nan 56.287 nan 0.000 0.838 122 K CB 0.000 nan 32.500 nan 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543