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 2djf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTPANcTYLD LLGTWVFQVG SSGSQRDVNc SVMGPQEKKV VVYLQKLDTA DATA SEQUENCE YDDLGNSGHF TIIYNQGFEI VLNDYKWFAF FKYKEEGSKV TTYcNETMTG DATA SEQUENCE WVHDVLGRNW AcFTGKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.212 176.300 -0.147 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 1 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2 T N -1.868 112.529 114.554 -0.262 0.000 2.824 2 T HA 0.571 4.920 4.350 -0.001 0.000 0.277 2 T C -1.798 172.674 174.700 -0.380 0.000 0.975 2 T CA -1.384 60.427 62.100 -0.483 0.000 0.966 2 T CB 1.217 69.616 68.868 -0.782 0.000 1.054 2 T HN 0.027 nan 8.240 nan 0.000 0.533 3 P HA 0.220 nan 4.420 nan 0.000 0.233 3 P C 0.346 177.554 177.300 -0.153 0.000 1.167 3 P CA 0.130 63.076 63.100 -0.257 0.000 0.770 3 P CB -0.426 31.151 31.700 -0.205 0.000 0.837 4 A N 1.066 123.785 122.820 -0.169 0.000 2.531 4 A HA 0.142 4.462 4.320 -0.001 0.000 0.236 4 A C 0.529 178.146 177.584 0.055 0.000 1.062 4 A CA 0.400 52.462 52.037 0.042 0.000 0.760 4 A CB -0.554 18.580 19.000 0.222 0.000 0.995 4 A HN 0.056 nan 8.150 nan 0.000 0.501 5 N N 1.229 119.948 118.700 0.031 0.000 2.752 5 N HA 0.282 5.021 4.740 -0.001 0.000 0.260 5 N C -1.326 174.155 175.510 -0.048 0.000 1.562 5 N CA -0.279 52.767 53.050 -0.007 0.000 0.788 5 N CB 0.237 38.711 38.487 -0.023 0.000 1.192 5 N HN 0.562 nan 8.380 nan 0.000 0.503 6 c N 0.184 118.741 118.600 -0.073 0.000 2.335 6 c HA 0.800 5.369 4.570 -0.001 0.000 0.363 6 c C 0.980 174.997 174.090 -0.122 0.000 1.198 6 c CA -0.569 55.619 56.329 -0.235 0.000 2.279 6 c CB 0.955 42.993 42.510 -0.786 0.000 2.334 6 c HN 0.665 nan 8.230 nan 0.000 0.559 7 T N -1.600 112.894 114.554 -0.099 0.000 2.950 7 T HA 0.313 4.662 4.350 -0.001 0.000 0.288 7 T C 0.521 175.304 174.700 0.139 0.000 1.035 7 T CA -0.379 61.745 62.100 0.040 0.000 1.028 7 T CB 0.654 69.548 68.868 0.044 0.000 1.109 7 T HN 0.683 nan 8.240 nan 0.000 0.514 8 Y N 1.166 121.531 120.300 0.110 0.000 2.165 8 Y HA -0.050 4.499 4.550 -0.001 0.000 0.286 8 Y C 1.943 177.938 175.900 0.159 0.000 1.155 8 Y CA 1.512 59.723 58.100 0.185 0.000 1.164 8 Y CB -0.538 38.026 38.460 0.173 0.000 0.978 8 Y HN 0.621 nan 8.280 nan 0.000 0.513 9 L N -0.170 121.155 121.223 0.171 0.000 2.083 9 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 9 L C 2.038 178.903 176.870 -0.009 0.000 1.083 9 L CA 1.473 56.348 54.840 0.059 0.000 0.752 9 L CB -0.635 41.482 42.059 0.095 0.000 0.899 9 L HN 0.227 nan 8.230 nan 0.000 0.433 10 D N -0.010 120.387 120.400 -0.005 0.000 2.182 10 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 10 D C 2.061 178.405 176.300 0.074 0.000 0.986 10 D CA 1.123 55.110 54.000 -0.022 0.000 0.847 10 D CB 0.025 40.760 40.800 -0.109 0.000 0.942 10 D HN 0.182 nan 8.370 nan 0.000 0.467 11 L N 0.551 121.835 121.223 0.101 0.000 2.131 11 L HA 0.078 4.417 4.340 -0.001 0.000 0.206 11 L C 0.661 177.565 176.870 0.056 0.000 1.087 11 L CA 0.677 55.643 54.840 0.209 0.000 0.767 11 L CB -0.259 41.885 42.059 0.140 0.000 0.917 11 L HN -0.088 nan 8.230 nan 0.000 0.441 12 L N 0.267 121.408 121.223 -0.137 0.000 2.485 12 L HA 0.419 4.758 4.340 -0.001 0.000 0.275 12 L C 0.896 177.703 176.870 -0.104 0.000 1.207 12 L CA 0.561 55.307 54.840 -0.157 0.000 0.855 12 L CB -0.504 41.476 42.059 -0.131 0.000 1.114 12 L HN 0.437 nan 8.230 nan 0.000 0.485 13 G N 2.219 110.956 108.800 -0.104 0.000 2.297 13 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.209 13 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.209 13 G C -0.762 174.032 174.900 -0.176 0.000 1.267 13 G CA -0.720 44.303 45.100 -0.129 0.000 1.127 13 G HN 0.461 nan 8.290 nan 0.000 0.498 14 T N 1.031 115.407 114.554 -0.297 0.000 2.749 14 T HA 0.551 4.900 4.350 -0.001 0.000 0.287 14 T C -0.956 173.367 174.700 -0.628 0.000 0.970 14 T CA 0.251 62.113 62.100 -0.397 0.000 0.980 14 T CB 0.675 69.384 68.868 -0.264 0.000 0.924 14 T HN 0.450 nan 8.240 nan 0.000 0.456 15 W N 2.250 123.147 121.300 -0.673 0.000 2.573 15 W HA 0.606 5.265 4.660 -0.001 0.000 0.326 15 W C -0.744 175.234 176.519 -0.903 0.000 1.049 15 W CA -0.781 56.115 57.345 -0.748 0.000 1.220 15 W CB 1.267 30.147 29.460 -0.966 0.000 1.373 15 W HN 0.273 nan 8.180 nan 0.000 0.507 16 V N 4.619 124.283 119.914 -0.416 0.000 2.384 16 V HA 0.382 4.502 4.120 -0.001 0.000 0.287 16 V C -0.814 175.193 176.094 -0.144 0.000 1.020 16 V CA -0.895 61.190 62.300 -0.358 0.000 0.850 16 V CB 0.479 32.186 31.823 -0.194 0.000 0.987 16 V HN 0.185 nan 8.190 nan 0.000 0.436 17 F N 3.407 123.307 119.950 -0.083 0.000 2.388 17 F HA 0.524 5.050 4.527 -0.001 0.000 0.358 17 F C 0.482 176.336 175.800 0.090 0.000 1.122 17 F CA -1.204 56.809 58.000 0.021 0.000 1.056 17 F CB 1.471 40.272 39.000 -0.333 0.000 1.155 17 F HN 0.387 nan 8.300 nan 0.000 0.461 18 Q N 3.064 123.072 119.800 0.346 0.000 2.274 18 Q HA 0.487 4.826 4.340 -0.001 0.000 0.256 18 Q C -0.643 175.517 176.000 0.266 0.000 0.927 18 Q CA -0.470 55.468 55.803 0.224 0.000 0.939 18 Q CB 2.661 31.482 28.738 0.139 0.000 1.201 18 Q HN 0.376 nan 8.270 nan 0.000 0.426 19 V N 1.544 121.582 119.914 0.206 0.000 2.459 19 V HA 0.803 4.923 4.120 -0.001 0.000 0.295 19 V C 0.389 176.546 176.094 0.106 0.000 1.029 19 V CA -0.581 61.832 62.300 0.187 0.000 0.874 19 V CB 1.718 33.632 31.823 0.152 0.000 0.985 19 V HN 0.877 nan 8.190 nan 0.000 0.438 20 G N 1.330 110.183 108.800 0.088 0.000 2.818 20 G HA2 0.554 4.513 3.960 -0.001 0.000 0.286 20 G HA3 0.554 4.513 3.960 -0.001 0.000 0.286 20 G C -0.111 174.822 174.900 0.056 0.000 1.364 20 G CA -0.206 44.928 45.100 0.055 0.000 0.938 20 G HN 0.918 nan 8.290 nan 0.000 0.490 21 S N -1.450 114.279 115.700 0.048 0.000 3.635 21 S HA -0.195 4.274 4.470 -0.001 0.000 0.328 21 S C 0.784 175.431 174.600 0.078 0.000 1.135 21 S CA 0.879 59.114 58.200 0.058 0.000 0.942 21 S CB -1.703 61.534 63.200 0.062 0.000 0.930 21 S HN 1.373 nan 8.310 nan 0.000 0.512 22 S N 0.392 116.130 115.700 0.064 0.000 2.566 22 S HA 0.417 4.886 4.470 -0.001 0.000 0.280 22 S C 1.525 176.172 174.600 0.079 0.000 1.343 22 S CA 1.270 59.510 58.200 0.066 0.000 1.036 22 S CB 0.583 63.810 63.200 0.044 0.000 0.866 22 S HN 2.100 nan 8.310 nan 0.000 0.526 23 G N 2.632 111.490 108.800 0.097 0.000 2.160 23 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.251 23 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.251 23 G C 0.204 175.166 174.900 0.104 0.000 1.008 23 G CA 0.403 45.561 45.100 0.096 0.000 0.724 23 G HN 0.849 nan 8.290 nan 0.000 0.514 24 S N -0.770 115.014 115.700 0.140 0.000 2.681 24 S HA 0.709 5.178 4.470 -0.001 0.000 0.270 24 S C 0.441 175.129 174.600 0.146 0.000 1.209 24 S CA -0.414 57.860 58.200 0.124 0.000 0.988 24 S CB 1.392 64.673 63.200 0.136 0.000 1.006 24 S HN 0.494 nan 8.310 nan 0.000 0.558 25 Q N 0.154 119.959 119.800 0.009 0.000 2.576 25 Q HA 0.413 4.752 4.340 -0.001 0.000 0.249 25 Q C 1.285 176.903 176.000 -0.638 0.000 1.041 25 Q CA -0.772 54.942 55.803 -0.147 0.000 0.928 25 Q CB 0.364 29.028 28.738 -0.124 0.000 1.302 25 Q HN 0.648 nan 8.270 nan 0.000 0.504 26 R N 0.374 120.247 120.500 -1.046 0.000 2.193 26 R HA -0.127 4.213 4.340 -0.001 0.000 0.229 26 R C 0.037 175.764 176.300 -0.954 0.000 1.110 26 R CA 1.812 56.852 56.100 -1.766 0.000 0.988 26 R CB -0.292 29.312 30.300 -1.160 0.000 0.871 26 R HN 0.603 nan 8.270 nan 0.000 0.458 27 D N 1.047 121.147 120.400 -0.500 0.000 2.324 27 D HA -0.028 4.611 4.640 -0.001 0.000 0.235 27 D C 0.556 176.762 176.300 -0.157 0.000 1.095 27 D CA -0.255 53.583 54.000 -0.270 0.000 0.871 27 D CB -0.105 40.592 40.800 -0.172 0.000 0.906 27 D HN 0.084 nan 8.370 nan 0.000 0.522 28 V N 1.060 120.881 119.914 -0.156 0.000 2.694 28 V HA -0.017 4.102 4.120 -0.001 0.000 0.306 28 V C 0.070 176.217 176.094 0.088 0.000 1.054 28 V CA -0.062 62.245 62.300 0.011 0.000 1.161 28 V CB 0.574 32.471 31.823 0.122 0.000 0.916 28 V HN 0.204 nan 8.190 nan 0.000 0.490 29 N N 5.081 123.827 118.700 0.077 0.000 2.527 29 N HA 0.229 4.969 4.740 -0.001 0.000 0.236 29 N C 0.369 175.924 175.510 0.075 0.000 0.999 29 N CA -0.204 52.903 53.050 0.095 0.000 0.935 29 N CB 0.923 39.441 38.487 0.051 0.000 1.132 29 N HN 0.796 nan 8.380 nan 0.000 0.511 30 c N 0.968 119.623 118.600 0.091 0.000 2.514 30 c HA -0.016 4.553 4.570 -0.001 0.000 0.271 30 c C 2.469 176.500 174.090 -0.098 0.000 1.399 30 c CA 0.599 56.884 56.329 -0.073 0.000 1.765 30 c CB -1.189 41.107 42.510 -0.358 0.000 1.893 30 c HN 0.845 nan 8.230 nan 0.000 0.531 31 S N 1.103 116.787 115.700 -0.026 0.000 2.474 31 S HA -0.075 4.394 4.470 -0.001 0.000 0.235 31 S C 1.161 175.744 174.600 -0.029 0.000 0.997 31 S CA 1.344 59.525 58.200 -0.032 0.000 0.949 31 S CB -0.601 62.607 63.200 0.013 0.000 0.766 31 S HN 0.642 nan 8.310 nan 0.000 0.517 32 V N -0.848 119.056 119.914 -0.016 0.000 3.039 32 V HA 0.479 4.598 4.120 -0.001 0.000 0.369 32 V C 0.330 176.412 176.094 -0.019 0.000 1.344 32 V CA -0.644 61.647 62.300 -0.014 0.000 1.270 32 V CB -0.660 31.162 31.823 -0.001 0.000 1.284 32 V HN 0.562 nan 8.190 nan 0.000 0.518 33 M N 2.438 122.015 119.600 -0.037 0.000 2.364 33 M HA 0.383 4.863 4.480 -0.001 0.000 0.342 33 M C 1.037 177.321 176.300 -0.026 0.000 1.601 33 M CA 0.600 55.879 55.300 -0.035 0.000 1.156 33 M CB 0.415 32.975 32.600 -0.067 0.000 1.912 33 M HN 0.518 nan 8.290 nan 0.000 0.460 34 G N 5.793 114.587 108.800 -0.011 0.000 3.107 34 G HA2 0.263 4.223 3.960 -0.001 0.000 0.155 34 G HA3 0.263 4.223 3.960 -0.001 0.000 0.155 34 G C -2.318 172.580 174.900 -0.003 0.000 1.875 34 G CA -0.431 44.664 45.100 -0.008 0.000 1.004 34 G HN 0.635 nan 8.290 nan 0.000 0.480 35 P HA 0.239 nan 4.420 nan 0.000 0.276 35 P C -0.917 176.392 177.300 0.016 0.000 1.243 35 P CA 0.018 63.123 63.100 0.008 0.000 0.768 35 P CB 0.966 32.670 31.700 0.008 0.000 0.856 36 Q N 1.628 121.440 119.800 0.019 0.000 2.288 36 Q HA 0.097 4.436 4.340 -0.001 0.000 0.254 36 Q C 1.086 177.105 176.000 0.032 0.000 0.932 36 Q CA -0.082 55.742 55.803 0.034 0.000 0.902 36 Q CB 1.060 29.823 28.738 0.043 0.000 1.203 36 Q HN 0.564 nan 8.270 nan 0.000 0.415 37 E N 2.116 122.339 120.200 0.038 0.000 2.465 37 E HA 0.079 4.429 4.350 -0.001 0.000 0.209 37 E C -0.249 176.371 176.600 0.032 0.000 0.951 37 E CA 0.094 56.512 56.400 0.031 0.000 0.997 37 E CB 0.505 30.221 29.700 0.028 0.000 1.025 37 E HN 0.458 nan 8.360 nan 0.000 0.500 38 K N 0.526 120.952 120.400 0.044 0.000 2.533 38 K HA 0.397 4.717 4.320 -0.001 0.000 0.284 38 K C -1.490 175.149 176.600 0.065 0.000 1.025 38 K CA -1.189 55.123 56.287 0.043 0.000 0.900 38 K CB 1.607 34.128 32.500 0.034 0.000 1.519 38 K HN 0.009 nan 8.250 nan 0.000 0.432 39 K N 0.228 120.659 120.400 0.051 0.000 2.435 39 K HA 0.592 4.911 4.320 -0.001 0.000 0.251 39 K C -1.528 175.092 176.600 0.033 0.000 0.954 39 K CA -0.917 55.404 56.287 0.057 0.000 0.820 39 K CB 2.437 34.949 32.500 0.019 0.000 1.292 39 K HN 0.345 nan 8.250 nan 0.000 0.436 40 V N 1.876 121.803 119.914 0.022 0.000 2.656 40 V HA 0.337 4.456 4.120 -0.001 0.000 0.307 40 V C -0.757 175.170 176.094 -0.279 0.000 1.051 40 V CA -0.965 61.298 62.300 -0.061 0.000 0.893 40 V CB 1.907 33.768 31.823 0.063 0.000 0.999 40 V HN 0.627 nan 8.190 nan 0.000 0.426 41 V N 5.122 124.839 119.914 -0.328 0.000 2.427 41 V HA 0.579 4.699 4.120 -0.001 0.000 0.286 41 V C -0.274 175.404 176.094 -0.695 0.000 1.034 41 V CA -0.385 61.588 62.300 -0.545 0.000 0.893 41 V CB 1.798 33.343 31.823 -0.464 0.000 0.982 41 V HN 0.622 nan 8.190 nan 0.000 0.452 42 V N 5.264 124.621 119.914 -0.928 0.000 2.638 42 V HA 0.491 4.610 4.120 -0.001 0.000 0.306 42 V C -1.281 174.269 176.094 -0.907 0.000 1.052 42 V CA -0.863 60.944 62.300 -0.822 0.000 0.885 42 V CB 1.974 33.370 31.823 -0.712 0.000 0.999 42 V HN 0.740 nan 8.190 nan 0.000 0.424 43 Y N 4.558 124.518 120.300 -0.566 0.000 2.331 43 Y HA 0.684 5.233 4.550 -0.001 0.000 0.338 43 Y C 0.003 175.707 175.900 -0.327 0.000 0.992 43 Y CA -0.791 56.983 58.100 -0.543 0.000 1.121 43 Y CB 1.344 39.172 38.460 -1.052 0.000 1.184 43 Y HN 0.387 nan 8.280 nan 0.000 0.469 44 L N 4.472 125.618 121.223 -0.128 0.000 2.305 44 L HA 0.562 4.901 4.340 -0.001 0.000 0.284 44 L C -0.646 176.214 176.870 -0.018 0.000 1.013 44 L CA -0.645 54.036 54.840 -0.265 0.000 0.819 44 L CB 1.529 43.056 42.059 -0.886 0.000 1.227 44 L HN 0.582 nan 8.230 nan 0.000 0.417 45 Q N 2.154 122.116 119.800 0.270 0.000 2.375 45 Q HA 0.362 4.702 4.340 -0.001 0.000 0.271 45 Q C -0.939 175.308 176.000 0.412 0.000 1.074 45 Q CA -1.254 54.722 55.803 0.289 0.000 0.808 45 Q CB 3.264 32.156 28.738 0.257 0.000 1.327 45 Q HN 0.467 nan 8.270 nan 0.000 0.441 46 K N 0.924 121.521 120.400 0.328 0.000 2.414 46 K HA 0.062 4.381 4.320 -0.001 0.000 0.272 46 K C 0.043 176.788 176.600 0.240 0.000 0.993 46 K CA 0.175 56.688 56.287 0.377 0.000 0.964 46 K CB 0.490 33.213 32.500 0.373 0.000 0.925 46 K HN 0.593 nan 8.250 nan 0.000 0.487 47 L N 0.323 121.657 121.223 0.185 0.000 2.249 47 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 47 L C 0.685 177.598 176.870 0.071 0.000 1.090 47 L CA 1.034 55.989 54.840 0.193 0.000 0.802 47 L CB -0.193 41.909 42.059 0.072 0.000 0.947 47 L HN 1.038 nan 8.230 nan 0.000 0.453 48 D N -2.483 117.889 120.400 -0.046 0.000 2.783 48 D HA 0.003 4.642 4.640 -0.001 0.000 0.306 48 D C -0.111 176.132 176.300 -0.096 0.000 1.633 48 D CA -0.141 53.597 54.000 -0.438 0.000 0.796 48 D CB -0.260 40.400 40.800 -0.234 0.000 1.230 48 D HN -0.188 nan 8.370 nan 0.000 0.441 49 T N 1.041 115.720 114.554 0.208 0.000 2.743 49 T HA 0.672 5.021 4.350 -0.001 0.000 0.293 49 T C -0.025 174.953 174.700 0.463 0.000 0.945 49 T CA -0.164 62.070 62.100 0.223 0.000 1.030 49 T CB 1.409 70.370 68.868 0.155 0.000 0.912 49 T HN 0.375 nan 8.240 nan 0.000 0.483 50 A N 3.780 126.804 122.820 0.341 0.000 2.340 50 A HA 0.876 5.195 4.320 -0.001 0.000 0.331 50 A C -1.006 176.757 177.584 0.298 0.000 1.140 50 A CA -0.786 51.426 52.037 0.293 0.000 0.801 50 A CB 0.761 19.905 19.000 0.240 0.000 1.234 50 A HN 0.921 nan 8.150 nan 0.000 0.469 51 Y N -0.075 120.285 120.300 0.101 0.000 2.689 51 Y HA 0.704 5.254 4.550 -0.001 0.000 0.333 51 Y C -1.434 174.580 175.900 0.190 0.000 1.208 51 Y CA -1.364 56.802 58.100 0.110 0.000 1.055 51 Y CB 1.060 39.564 38.460 0.072 0.000 1.304 51 Y HN 0.682 nan 8.280 nan 0.000 0.455 52 D N -0.703 119.799 120.400 0.169 0.000 2.419 52 D HA 0.216 4.855 4.640 -0.001 0.000 0.234 52 D C -0.740 175.699 176.300 0.231 0.000 1.014 52 D CA -0.771 53.287 54.000 0.098 0.000 0.919 52 D CB 1.466 42.297 40.800 0.051 0.000 1.366 52 D HN 0.628 nan 8.370 nan 0.000 0.490 53 D N 0.531 121.098 120.400 0.279 0.000 2.841 53 D HA 0.060 4.699 4.640 -0.001 0.000 0.244 53 D C 0.578 176.959 176.300 0.134 0.000 1.228 53 D CA -0.099 54.062 54.000 0.268 0.000 0.872 53 D CB -0.463 40.501 40.800 0.273 0.000 1.082 53 D HN 0.469 nan 8.370 nan 0.000 0.457 54 L N -2.304 119.000 121.223 0.134 0.000 4.114 54 L HA 0.344 4.684 4.340 -0.001 0.000 0.398 54 L C 1.403 178.333 176.870 0.099 0.000 1.159 54 L CA 0.021 54.918 54.840 0.095 0.000 1.399 54 L CB 0.657 42.762 42.059 0.077 0.000 1.605 54 L HN 0.280 nan 8.230 nan 0.000 0.629 55 G N 0.166 109.046 108.800 0.134 0.000 2.259 55 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 55 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 55 G C 0.140 175.109 174.900 0.115 0.000 1.001 55 G CA -0.316 44.848 45.100 0.106 0.000 0.627 55 G HN 0.249 nan 8.290 nan 0.000 0.501 56 N N 0.949 119.734 118.700 0.142 0.000 2.493 56 N HA 0.574 5.313 4.740 -0.001 0.000 0.275 56 N C 0.076 175.682 175.510 0.161 0.000 1.186 56 N CA 0.721 53.848 53.050 0.128 0.000 0.978 56 N CB 1.611 40.174 38.487 0.126 0.000 1.184 56 N HN 0.711 nan 8.380 nan 0.000 0.487 57 S N -1.087 114.681 115.700 0.114 0.000 2.542 57 S HA 0.876 5.346 4.470 -0.001 0.000 0.293 57 S C -0.110 174.525 174.600 0.057 0.000 1.089 57 S CA -0.524 57.733 58.200 0.095 0.000 0.961 57 S CB 2.125 65.342 63.200 0.028 0.000 1.062 57 S HN 0.688 nan 8.310 nan 0.000 0.483 58 G N 1.371 110.179 108.800 0.013 0.000 2.871 58 G HA2 0.616 4.576 3.960 -0.001 0.000 0.282 58 G HA3 0.616 4.576 3.960 -0.001 0.000 0.282 58 G C -1.661 173.115 174.900 -0.207 0.000 1.212 58 G CA -0.642 44.465 45.100 0.011 0.000 0.812 58 G HN 0.798 nan 8.290 nan 0.000 0.547 59 H N -1.222 117.965 119.070 0.194 0.000 2.980 59 H HA 0.615 5.170 4.556 -0.001 0.000 0.367 59 H C -1.438 174.055 175.328 0.274 0.000 1.206 59 H CA -0.294 55.860 56.048 0.176 0.000 1.126 59 H CB 2.484 32.294 29.762 0.081 0.000 1.838 59 H HN 0.644 nan 8.280 nan 0.000 0.552 60 F N -0.845 119.256 119.950 0.252 0.000 2.645 60 F HA 0.609 5.135 4.527 -0.001 0.000 0.310 60 F C -1.000 174.936 175.800 0.226 0.000 1.102 60 F CA -0.785 57.340 58.000 0.210 0.000 0.952 60 F CB 2.203 41.286 39.000 0.139 0.000 1.326 60 F HN 0.414 nan 8.300 nan 0.000 0.456 61 T N 2.835 117.581 114.554 0.320 0.000 2.903 61 T HA 0.543 4.892 4.350 -0.001 0.000 0.299 61 T C -1.067 173.932 174.700 0.499 0.000 1.093 61 T CA -0.696 61.565 62.100 0.268 0.000 1.002 61 T CB 1.473 70.438 68.868 0.163 0.000 1.127 61 T HN 0.881 nan 8.240 nan 0.000 0.488 62 I N 3.663 124.545 120.570 0.521 0.000 2.720 62 I HA 0.439 4.609 4.170 -0.001 0.000 0.287 62 I C -0.455 175.892 176.117 0.383 0.000 1.090 62 I CA -0.608 60.999 61.300 0.511 0.000 1.384 62 I CB 0.652 38.994 38.000 0.570 0.000 1.420 62 I HN 0.608 nan 8.210 nan 0.000 0.575 63 I N 8.672 129.466 120.570 0.373 0.000 2.347 63 I HA 0.155 4.324 4.170 -0.001 0.000 0.283 63 I C 0.011 176.382 176.117 0.422 0.000 1.058 63 I CA -0.122 61.373 61.300 0.324 0.000 1.202 63 I CB 0.222 38.379 38.000 0.262 0.000 1.386 63 I HN 0.691 nan 8.210 nan 0.000 0.475 64 Y N 6.307 126.740 120.300 0.222 0.000 2.835 64 Y HA -0.493 4.056 4.550 -0.001 0.000 0.470 64 Y C 1.010 177.068 175.900 0.264 0.000 1.154 64 Y CA 2.154 60.376 58.100 0.203 0.000 2.680 64 Y CB -0.644 37.916 38.460 0.168 0.000 1.184 64 Y HN 0.817 nan 8.280 nan 0.000 0.622 65 N N 0.184 118.890 118.700 0.010 0.000 2.235 65 N HA 0.179 4.918 4.740 -0.001 0.000 0.231 65 N C 0.529 176.262 175.510 0.372 0.000 1.177 65 N CA 0.559 53.641 53.050 0.054 0.000 0.874 65 N CB 0.627 38.969 38.487 -0.241 0.000 1.097 65 N HN 0.634 nan 8.380 nan 0.000 0.518 66 Q N -0.320 119.788 119.800 0.514 0.000 2.394 66 Q HA 0.361 4.700 4.340 -0.001 0.000 0.218 66 Q C 0.508 176.849 176.000 0.569 0.000 0.907 66 Q CA 0.916 57.062 55.803 0.572 0.000 0.919 66 Q CB 1.307 30.385 28.738 0.567 0.000 1.051 66 Q HN 0.477 nan 8.270 nan 0.000 0.538 67 G N 0.627 109.599 108.800 0.287 0.000 2.348 67 G HA2 0.399 4.358 3.960 -0.001 0.000 0.296 67 G HA3 0.399 4.358 3.960 -0.001 0.000 0.296 67 G C -1.879 172.944 174.900 -0.129 0.000 1.258 67 G CA -0.510 44.335 45.100 -0.425 0.000 0.868 67 G HN 0.110 nan 8.290 nan 0.000 0.488 68 F N -1.230 118.612 119.950 -0.180 0.000 2.654 68 F HA 0.888 5.414 4.527 -0.001 0.000 0.308 68 F C -1.068 174.835 175.800 0.172 0.000 1.108 68 F CA -1.260 56.754 58.000 0.024 0.000 0.957 68 F CB 2.153 41.102 39.000 -0.085 0.000 1.309 68 F HN 0.648 nan 8.300 nan 0.000 0.446 69 E N 2.489 122.944 120.200 0.425 0.000 2.210 69 E HA 0.695 5.044 4.350 -0.001 0.000 0.266 69 E C -1.716 175.142 176.600 0.429 0.000 0.883 69 E CA -0.811 55.807 56.400 0.364 0.000 0.761 69 E CB 2.101 31.919 29.700 0.196 0.000 1.156 69 E HN 0.747 nan 8.360 nan 0.000 0.412 70 I N 3.704 124.524 120.570 0.416 0.000 2.433 70 I HA 0.329 4.498 4.170 -0.001 0.000 0.292 70 I C -0.870 175.457 176.117 0.349 0.000 1.001 70 I CA -1.049 60.483 61.300 0.386 0.000 1.119 70 I CB 2.031 40.212 38.000 0.303 0.000 1.289 70 I HN 0.251 nan 8.210 nan 0.000 0.438 71 V N 7.089 127.183 119.914 0.301 0.000 2.378 71 V HA 0.571 4.690 4.120 -0.001 0.000 0.288 71 V C -0.652 175.597 176.094 0.259 0.000 1.016 71 V CA -0.552 61.893 62.300 0.242 0.000 0.840 71 V CB 1.649 33.577 31.823 0.174 0.000 0.994 71 V HN 0.451 nan 8.190 nan 0.000 0.431 72 L N 4.757 126.145 121.223 0.275 0.000 2.549 72 L HA 0.631 4.970 4.340 -0.001 0.000 0.259 72 L C -0.061 176.970 176.870 0.267 0.000 0.934 72 L CA 0.099 55.093 54.840 0.257 0.000 0.865 72 L CB 2.100 44.320 42.059 0.268 0.000 1.352 72 L HN 0.574 nan 8.230 nan 0.000 0.410 73 N N 3.245 122.070 118.700 0.207 0.000 2.735 73 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 73 N C -0.237 175.399 175.510 0.210 0.000 1.083 73 N CA 1.291 54.467 53.050 0.211 0.000 0.703 73 N CB -0.899 37.737 38.487 0.249 0.000 1.005 73 N HN 0.846 nan 8.380 nan 0.000 0.550 74 D N -2.769 117.686 120.400 0.092 0.000 3.059 74 D HA -0.242 4.398 4.640 -0.001 0.000 0.220 74 D C -0.645 175.467 176.300 -0.313 0.000 1.169 74 D CA 1.235 55.189 54.000 -0.076 0.000 0.902 74 D CB -1.358 39.374 40.800 -0.114 0.000 1.116 74 D HN 0.600 nan 8.370 nan 0.000 0.417 75 Y N -0.275 119.988 120.300 -0.062 0.000 2.485 75 Y HA 0.470 5.019 4.550 -0.001 0.000 0.345 75 Y C 0.724 176.482 175.900 -0.236 0.000 0.998 75 Y CA -0.749 57.213 58.100 -0.230 0.000 1.059 75 Y CB 1.631 39.876 38.460 -0.359 0.000 1.234 75 Y HN -0.382 nan 8.280 nan 0.000 0.461 76 K N 2.487 122.698 120.400 -0.315 0.000 2.323 76 K HA 0.348 4.667 4.320 -0.001 0.000 0.259 76 K C -1.799 174.537 176.600 -0.439 0.000 0.947 76 K CA -0.647 55.475 56.287 -0.274 0.000 0.819 76 K CB 1.693 33.980 32.500 -0.355 0.000 1.109 76 K HN 0.530 nan 8.250 nan 0.000 0.429 77 W N 3.310 124.501 121.300 -0.182 0.000 2.529 77 W HA 0.437 5.096 4.660 -0.001 0.000 0.321 77 W C -0.508 176.002 176.519 -0.016 0.000 1.047 77 W CA -0.592 56.599 57.345 -0.257 0.000 1.216 77 W CB 0.896 30.059 29.460 -0.494 0.000 1.357 77 W HN 0.390 nan 8.180 nan 0.000 0.489 78 F N 2.598 122.631 119.950 0.138 0.000 2.581 78 F HA 0.841 5.367 4.527 -0.001 0.000 0.311 78 F C -1.078 174.623 175.800 -0.165 0.000 1.113 78 F CA -1.389 56.556 58.000 -0.091 0.000 0.935 78 F CB 1.077 40.021 39.000 -0.093 0.000 1.232 78 F HN 0.485 nan 8.300 nan 0.000 0.445 79 A N 4.291 126.056 122.820 -1.759 0.000 2.594 79 A HA 0.723 5.042 4.320 -0.001 0.000 0.295 79 A C -2.065 174.513 177.584 -1.676 0.000 1.071 79 A CA -0.592 50.392 52.037 -1.755 0.000 0.685 79 A CB 0.757 19.029 19.000 -1.213 0.000 1.285 79 A HN 0.565 nan 8.150 nan 0.000 0.405 80 F N 0.706 120.154 119.950 -0.837 0.000 2.389 80 F HA 0.559 5.085 4.527 -0.001 0.000 0.337 80 F C 0.386 176.029 175.800 -0.262 0.000 1.112 80 F CA -0.078 57.700 58.000 -0.371 0.000 1.192 80 F CB 0.414 39.418 39.000 0.008 0.000 1.185 80 F HN 0.442 nan 8.300 nan 0.000 0.552 81 F N 1.534 121.656 119.950 0.286 0.000 2.545 81 F HA 0.114 4.640 4.527 -0.001 0.000 0.348 81 F C 0.786 176.793 175.800 0.346 0.000 1.163 81 F CA -0.421 57.760 58.000 0.302 0.000 1.331 81 F CB 0.286 39.480 39.000 0.324 0.000 1.138 81 F HN 0.313 nan 8.300 nan 0.000 0.602 82 K N 2.578 123.277 120.400 0.498 0.000 2.350 82 K HA 0.236 4.555 4.320 -0.001 0.000 0.279 82 K C -1.422 175.453 176.600 0.460 0.000 1.027 82 K CA -0.182 56.300 56.287 0.326 0.000 0.969 82 K CB 0.345 32.980 32.500 0.226 0.000 0.954 82 K HN 0.599 nan 8.250 nan 0.000 0.474 83 Y N 0.012 120.455 120.300 0.238 0.000 2.544 83 Y HA 0.505 5.055 4.550 -0.001 0.000 0.342 83 Y C -1.421 174.586 175.900 0.180 0.000 1.062 83 Y CA -1.331 56.899 58.100 0.217 0.000 1.023 83 Y CB 1.259 39.799 38.460 0.132 0.000 1.308 83 Y HN 0.360 nan 8.280 nan 0.000 0.457 84 K N 1.607 122.148 120.400 0.235 0.000 2.345 84 K HA 0.412 4.732 4.320 -0.001 0.000 0.255 84 K C -1.417 175.290 176.600 0.178 0.000 0.934 84 K CA -0.722 55.646 56.287 0.134 0.000 0.801 84 K CB 1.653 34.261 32.500 0.181 0.000 1.137 84 K HN 0.832 nan 8.250 nan 0.000 0.424 85 E N 2.598 122.884 120.200 0.143 0.000 2.267 85 E HA 0.070 4.419 4.350 -0.001 0.000 0.241 85 E C -1.136 175.512 176.600 0.079 0.000 0.950 85 E CA -0.195 56.282 56.400 0.129 0.000 0.776 85 E CB 0.925 30.712 29.700 0.144 0.000 1.207 85 E HN 0.381 nan 8.360 nan 0.000 0.436 86 E N 1.976 122.218 120.200 0.069 0.000 1.852 86 E HA 0.126 4.475 4.350 -0.001 0.000 0.276 86 E C 0.322 176.947 176.600 0.041 0.000 1.163 86 E CA -0.485 55.945 56.400 0.050 0.000 1.117 86 E CB 0.212 29.941 29.700 0.049 0.000 1.124 86 E HN 0.645 nan 8.360 nan 0.000 0.458 87 G N 2.455 111.278 108.800 0.039 0.000 2.318 87 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.218 87 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.218 87 G C 0.644 175.562 174.900 0.030 0.000 0.329 87 G CA 0.551 45.671 45.100 0.032 0.000 1.034 87 G HN 0.581 nan 8.290 nan 0.000 0.438 88 S N -0.125 115.594 115.700 0.031 0.000 1.352 88 S HA -0.202 4.267 4.470 -0.001 0.000 0.248 88 S C 1.087 175.703 174.600 0.028 0.000 0.649 88 S CA 1.555 59.771 58.200 0.026 0.000 1.126 88 S CB -0.789 62.423 63.200 0.020 0.000 1.240 88 S HN 1.018 nan 8.310 nan 0.000 0.498 89 K N 2.369 122.786 120.400 0.030 0.000 2.249 89 K HA 0.527 4.846 4.320 -0.001 0.000 0.280 89 K C -0.862 175.764 176.600 0.043 0.000 1.033 89 K CA 0.054 56.358 56.287 0.029 0.000 0.946 89 K CB 1.161 33.675 32.500 0.024 0.000 1.005 89 K HN 0.226 nan 8.250 nan 0.000 0.469 90 V N 3.626 123.563 119.914 0.038 0.000 2.384 90 V HA 0.232 4.351 4.120 -0.001 0.000 0.287 90 V C -0.281 175.830 176.094 0.028 0.000 1.020 90 V CA -0.596 61.739 62.300 0.058 0.000 0.850 90 V CB 1.827 33.682 31.823 0.053 0.000 0.987 90 V HN 0.787 nan 8.190 nan 0.000 0.436 91 T N 3.279 117.856 114.554 0.039 0.000 2.823 91 T HA 0.499 4.848 4.350 -0.001 0.000 0.279 91 T C -0.072 174.583 174.700 -0.074 0.000 0.998 91 T CA -0.385 61.664 62.100 -0.084 0.000 0.994 91 T CB 1.537 70.324 68.868 -0.135 0.000 0.960 91 T HN 0.616 nan 8.240 nan 0.000 0.448 92 T N 2.921 117.357 114.554 -0.197 0.000 2.829 92 T HA 0.495 4.844 4.350 -0.001 0.000 0.280 92 T C -1.266 173.295 174.700 -0.230 0.000 0.999 92 T CA -0.482 61.590 62.100 -0.046 0.000 0.983 92 T CB 0.449 69.327 68.868 0.016 0.000 0.968 92 T HN 0.472 nan 8.240 nan 0.000 0.446 93 Y N 0.994 121.373 120.300 0.132 0.000 2.686 93 Y HA 0.289 4.839 4.550 -0.001 0.000 0.331 93 Y C 1.130 177.121 175.900 0.151 0.000 0.996 93 Y CA -1.023 57.142 58.100 0.108 0.000 1.293 93 Y CB 0.225 38.745 38.460 0.100 0.000 1.092 93 Y HN 0.694 nan 8.280 nan 0.000 0.524 94 c N 1.004 119.700 118.600 0.160 0.000 2.491 94 c HA -0.103 4.466 4.570 -0.001 0.000 0.277 94 c C 1.813 176.018 174.090 0.191 0.000 1.455 94 c CA 0.874 57.226 56.329 0.038 0.000 1.758 94 c CB -1.296 41.120 42.510 -0.157 0.000 1.745 94 c HN 0.868 nan 8.230 nan 0.000 0.558 95 N N 0.710 119.530 118.700 0.200 0.000 2.268 95 N HA 0.075 4.815 4.740 -0.001 0.000 0.204 95 N C -0.175 175.461 175.510 0.211 0.000 1.124 95 N CA 0.200 53.305 53.050 0.091 0.000 0.838 95 N CB -0.186 38.256 38.487 -0.075 0.000 0.994 95 N HN 0.574 nan 8.380 nan 0.000 0.489 96 E N -0.998 119.495 120.200 0.488 0.000 2.433 96 E HA 0.399 4.749 4.350 -0.001 0.000 0.278 96 E C -1.028 175.896 176.600 0.539 0.000 0.976 96 E CA -0.927 55.760 56.400 0.477 0.000 0.793 96 E CB 1.770 31.597 29.700 0.212 0.000 1.311 96 E HN 0.247 nan 8.360 nan 0.000 0.460 97 T N -1.865 112.898 114.554 0.349 0.000 2.932 97 T HA 0.555 4.904 4.350 -0.001 0.000 0.289 97 T C 0.274 174.964 174.700 -0.017 0.000 1.039 97 T CA -1.003 61.183 62.100 0.143 0.000 1.024 97 T CB 0.857 69.685 68.868 -0.067 0.000 1.090 97 T HN 0.202 nan 8.240 nan 0.000 0.496 98 M N 1.735 121.289 119.600 -0.077 0.000 2.184 98 M HA 0.198 4.677 4.480 -0.001 0.000 0.296 98 M C 0.793 176.871 176.300 -0.370 0.000 1.165 98 M CA 0.086 55.277 55.300 -0.182 0.000 1.175 98 M CB -0.663 31.874 32.600 -0.105 0.000 1.392 98 M HN 0.787 nan 8.290 nan 0.000 0.457 99 T N 1.690 116.005 114.554 -0.398 0.000 2.871 99 T HA 0.353 4.702 4.350 -0.001 0.000 0.296 99 T C 0.511 174.639 174.700 -0.953 0.000 0.998 99 T CA 0.152 61.902 62.100 -0.583 0.000 1.162 99 T CB 0.040 68.637 68.868 -0.451 0.000 0.947 99 T HN 0.752 nan 8.240 nan 0.000 0.536 100 G N 1.920 109.970 108.800 -1.250 0.000 2.735 100 G HA2 0.658 4.618 3.960 -0.001 0.000 0.301 100 G HA3 0.658 4.618 3.960 -0.001 0.000 0.301 100 G C -1.288 173.080 174.900 -0.886 0.000 1.279 100 G CA -0.901 43.400 45.100 -1.332 0.000 1.019 100 G HN 0.676 nan 8.290 nan 0.000 0.497 101 W N 0.059 121.374 121.300 0.026 0.000 2.587 101 W HA 0.562 5.222 4.660 -0.001 0.000 0.324 101 W C -0.990 175.615 176.519 0.144 0.000 1.040 101 W CA -0.706 56.775 57.345 0.227 0.000 1.222 101 W CB 1.895 31.554 29.460 0.332 0.000 1.381 101 W HN 0.345 nan 8.180 nan 0.000 0.483 102 V N 5.148 125.127 119.914 0.109 0.000 2.588 102 V HA 0.584 4.704 4.120 -0.001 0.000 0.304 102 V C -1.116 174.721 176.094 -0.428 0.000 1.042 102 V CA -0.314 61.699 62.300 -0.480 0.000 0.877 102 V CB 1.745 32.855 31.823 -1.188 0.000 0.996 102 V HN 0.749 nan 8.190 nan 0.000 0.425 103 H N 2.071 120.834 119.070 -0.513 0.000 3.037 103 H HA 0.712 5.267 4.556 -0.001 0.000 0.355 103 H C -0.879 174.211 175.328 -0.397 0.000 1.263 103 H CA -0.695 55.028 56.048 -0.542 0.000 1.129 103 H CB 0.807 29.741 29.762 -1.380 0.000 1.861 103 H HN 0.678 nan 8.280 nan 0.000 0.546 104 D N 0.055 120.273 120.400 -0.304 0.000 2.369 104 D HA 0.118 4.757 4.640 -0.001 0.000 0.241 104 D C 1.532 177.687 176.300 -0.242 0.000 1.271 104 D CA -0.066 53.524 54.000 -0.684 0.000 0.942 104 D CB 0.752 41.118 40.800 -0.722 0.000 1.129 104 D HN 0.547 nan 8.370 nan 0.000 0.476 105 V N -1.888 117.867 119.914 -0.264 0.000 2.759 105 V HA -0.138 3.981 4.120 -0.001 0.000 0.256 105 V C 1.828 177.891 176.094 -0.053 0.000 1.080 105 V CA 1.093 63.327 62.300 -0.110 0.000 1.101 105 V CB -1.139 30.625 31.823 -0.099 0.000 0.698 105 V HN 0.571 nan 8.190 nan 0.000 0.477 106 L N 1.101 122.279 121.223 -0.076 0.000 2.492 106 L HA 0.401 4.740 4.340 -0.001 0.000 0.223 106 L C 2.037 178.889 176.870 -0.031 0.000 1.132 106 L CA 0.872 55.686 54.840 -0.043 0.000 0.850 106 L CB -0.587 41.447 42.059 -0.042 0.000 0.966 106 L HN 0.599 nan 8.230 nan 0.000 0.454 107 G N -0.209 108.556 108.800 -0.059 0.000 2.143 107 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 107 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 107 G C 1.119 176.120 174.900 0.168 0.000 0.981 107 G CA 0.281 45.325 45.100 -0.092 0.000 0.665 107 G HN 0.161 nan 8.290 nan 0.000 0.528 108 R N 0.038 120.593 120.500 0.092 0.000 2.056 108 R HA 0.051 4.390 4.340 -0.001 0.000 0.227 108 R C 0.585 177.039 176.300 0.257 0.000 1.149 108 R CA 0.887 57.070 56.100 0.139 0.000 0.937 108 R CB -0.535 29.800 30.300 0.058 0.000 0.835 108 R HN 0.415 nan 8.270 nan 0.000 0.430 109 N N 0.307 119.128 118.700 0.202 0.000 2.419 109 N HA 0.115 4.854 4.740 -0.001 0.000 0.277 109 N C -0.988 174.708 175.510 0.309 0.000 1.006 109 N CA -0.114 53.094 53.050 0.263 0.000 0.923 109 N CB 1.037 39.636 38.487 0.187 0.000 1.140 109 N HN -0.006 nan 8.380 nan 0.000 0.488 110 W N 1.039 122.408 121.300 0.114 0.000 2.719 110 W HA 0.751 5.410 4.660 -0.002 0.000 0.352 110 W C -0.126 176.456 176.519 0.105 0.000 1.085 110 W CA -0.471 56.965 57.345 0.152 0.000 1.187 110 W CB 1.320 30.870 29.460 0.151 0.000 1.417 110 W HN 0.483 nan 8.180 nan 0.000 0.557 111 A N 0.666 123.667 122.820 0.301 0.000 2.602 111 A HA 0.796 5.116 4.320 -0.001 0.000 0.290 111 A C -1.639 176.059 177.584 0.190 0.000 1.114 111 A CA -0.717 51.431 52.037 0.185 0.000 0.683 111 A CB 0.574 19.610 19.000 0.060 0.000 1.281 111 A HN 0.579 nan 8.150 nan 0.000 0.416 112 c N 0.447 119.116 118.600 0.115 0.000 2.391 112 c HA 0.921 5.490 4.570 -0.001 0.000 0.339 112 c C -0.505 173.652 174.090 0.110 0.000 1.205 112 c CA -0.413 55.922 56.329 0.011 0.000 1.937 112 c CB -0.066 42.389 42.510 -0.092 0.000 2.341 112 c HN 0.877 nan 8.230 nan 0.000 0.516 113 F N 0.027 119.891 119.950 -0.142 0.000 2.645 113 F HA 0.797 5.323 4.527 -0.001 0.000 0.310 113 F C -0.444 175.302 175.800 -0.089 0.000 1.102 113 F CA -0.745 57.228 58.000 -0.045 0.000 0.952 113 F CB 1.160 40.221 39.000 0.102 0.000 1.326 113 F HN 0.557 nan 8.300 nan 0.000 0.456 114 T N -0.428 114.146 114.554 0.034 0.000 2.861 114 T HA 0.804 5.153 4.350 -0.001 0.000 0.287 114 T C -0.422 174.481 174.700 0.337 0.000 1.003 114 T CA -0.496 61.588 62.100 -0.027 0.000 0.977 114 T CB 1.314 70.167 68.868 -0.026 0.000 0.996 114 T HN 1.237 nan 8.240 nan 0.000 0.448 115 G N 1.757 110.799 108.800 0.404 0.000 2.416 115 G HA2 0.671 4.631 3.960 -0.001 0.000 0.329 115 G HA3 0.671 4.631 3.960 -0.001 0.000 0.329 115 G C -1.119 174.131 174.900 0.585 0.000 1.173 115 G CA -0.970 44.592 45.100 0.771 0.000 0.929 115 G HN 0.753 nan 8.290 nan 0.000 0.475 116 K N 1.215 121.870 120.400 0.426 0.000 2.443 116 K HA 0.277 4.596 4.320 -0.001 0.000 0.252 116 K C -0.727 175.728 176.600 -0.241 0.000 0.933 116 K CA -0.854 55.510 56.287 0.128 0.000 0.792 116 K CB 3.138 35.646 32.500 0.013 0.000 1.185 116 K HN 0.448 nan 8.250 nan 0.000 0.425 117 K N 2.625 122.578 120.400 -0.747 0.000 2.297 117 K HA 0.401 4.721 4.320 -0.001 0.000 0.286 117 K C -0.620 175.636 176.600 -0.574 0.000 1.053 117 K CA -0.231 55.372 56.287 -1.140 0.000 0.940 117 K CB 0.521 32.134 32.500 -1.477 0.000 1.019 117 K HN 0.459 nan 8.250 nan 0.000 0.475 118 V N 0.000 119.617 119.914 -0.495 0.000 2.409 118 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 118 V CA 0.000 62.100 62.300 -0.333 0.000 1.235 118 V CB 0.000 31.666 31.823 -0.261 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556