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 2xv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAHAAMKG TLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 E N 0.298 120.507 120.200 0.016 0.000 2.174 2 E HA 0.466 4.817 4.350 0.002 0.000 0.282 2 E C -0.174 176.454 176.600 0.048 0.000 0.992 2 E CA 0.064 56.467 56.400 0.005 0.000 0.803 2 E CB 0.847 30.552 29.700 0.009 0.000 1.090 2 E HN 1.064 nan 8.360 nan 0.000 0.396 3 c N 3.902 122.478 118.600 -0.040 0.000 2.976 3 c HA 0.500 5.072 4.570 0.002 0.000 0.274 3 c C 0.353 174.082 174.090 -0.603 0.000 1.487 3 c CA 0.209 56.511 56.329 -0.045 0.000 1.789 3 c CB -1.794 40.694 42.510 -0.038 0.000 2.771 3 c HN 0.778 nan 8.230 nan 0.000 0.551 4 S N -0.790 114.546 115.700 -0.606 0.000 2.638 4 S HA 0.836 5.307 4.470 0.002 0.000 0.274 4 S C -1.396 172.878 174.600 -0.543 0.000 1.157 4 S CA -0.605 57.040 58.200 -0.924 0.000 0.826 4 S CB 1.948 64.818 63.200 -0.551 0.000 1.139 4 S HN 0.156 nan 8.310 nan 0.000 0.474 5 V N 0.727 120.343 119.914 -0.498 0.000 2.932 5 V HA 0.546 4.667 4.120 0.002 0.000 0.307 5 V C -2.076 173.857 176.094 -0.269 0.000 1.147 5 V CA -0.609 61.546 62.300 -0.242 0.000 0.951 5 V CB 2.179 33.959 31.823 -0.072 0.000 1.031 5 V HN 1.044 nan 8.190 nan 0.000 0.426 6 D N 5.722 126.012 120.400 -0.183 0.000 2.193 6 D HA 0.625 5.266 4.640 0.002 0.000 0.244 6 D C -0.522 175.690 176.300 -0.146 0.000 1.064 6 D CA 0.280 54.182 54.000 -0.164 0.000 0.845 6 D CB 1.935 42.672 40.800 -0.104 0.000 1.148 6 D HN 0.478 nan 8.370 nan 0.000 0.464 7 I N 1.505 121.975 120.570 -0.166 0.000 2.647 7 I HA 0.232 4.403 4.170 0.002 0.000 0.295 7 I C -0.228 175.889 176.117 0.000 0.000 1.078 7 I CA -0.761 60.464 61.300 -0.126 0.000 1.048 7 I CB 2.085 39.897 38.000 -0.314 0.000 1.239 7 I HN -0.017 nan 8.210 nan 0.000 0.421 8 Q N 3.235 123.092 119.800 0.094 0.000 2.342 8 Q HA 0.649 4.990 4.340 0.002 0.000 0.267 8 Q C -0.364 175.763 176.000 0.213 0.000 1.038 8 Q CA -0.811 55.071 55.803 0.132 0.000 0.832 8 Q CB 2.798 31.590 28.738 0.089 0.000 1.323 8 Q HN 0.828 nan 8.270 nan 0.000 0.448 9 G N 1.900 110.758 108.800 0.096 0.000 2.487 9 G HA2 0.433 4.394 3.960 0.002 0.000 0.314 9 G HA3 0.433 4.394 3.960 0.002 0.000 0.314 9 G C -0.753 173.945 174.900 -0.337 0.000 1.267 9 G CA -0.431 44.503 45.100 -0.276 0.000 0.937 9 G HN 0.630 nan 8.290 nan 0.000 0.481 10 N N 0.568 119.114 118.700 -0.258 0.000 2.671 10 N HA 0.299 5.040 4.740 0.002 0.000 0.303 10 N C 0.128 175.668 175.510 0.049 0.000 1.277 10 N CA -0.963 52.040 53.050 -0.078 0.000 0.933 10 N CB 0.971 39.461 38.487 0.006 0.000 1.190 10 N HN 0.131 nan 8.380 nan 0.000 0.600 11 D N -1.042 119.441 120.400 0.137 0.000 2.348 11 D HA -0.050 4.592 4.640 0.002 0.000 0.216 11 D C 0.341 176.672 176.300 0.052 0.000 0.970 11 D CA 1.058 55.147 54.000 0.149 0.000 0.889 11 D CB -0.025 40.852 40.800 0.128 0.000 0.912 11 D HN 0.505 nan 8.370 nan 0.000 0.524 12 Q N -0.349 119.461 119.800 0.017 0.000 2.222 12 Q HA 0.278 4.620 4.340 0.002 0.000 0.206 12 Q C 0.572 176.531 176.000 -0.068 0.000 0.877 12 Q CA -0.213 55.578 55.803 -0.020 0.000 0.958 12 Q CB 0.093 28.824 28.738 -0.010 0.000 1.075 12 Q HN 0.108 nan 8.270 nan 0.000 0.483 13 M N 0.532 120.080 119.600 -0.087 0.000 2.427 13 M HA -0.280 4.202 4.480 0.002 0.000 0.204 13 M C -1.154 175.004 176.300 -0.237 0.000 0.413 13 M CA 0.800 55.989 55.300 -0.184 0.000 0.507 13 M CB -0.972 31.476 32.600 -0.253 0.000 1.823 13 M HN 0.250 nan 8.290 nan 0.000 0.859 14 Q N -0.334 119.312 119.800 -0.258 0.000 2.359 14 Q HA 0.737 5.078 4.340 0.002 0.000 0.274 14 Q C -0.791 175.068 176.000 -0.236 0.000 1.074 14 Q CA -0.869 54.805 55.803 -0.214 0.000 0.810 14 Q CB 1.508 30.205 28.738 -0.068 0.000 1.342 14 Q HN 0.327 nan 8.270 nan 0.000 0.427 15 F N 2.429 122.355 119.950 -0.041 0.000 2.380 15 F HA 0.354 4.882 4.527 0.002 0.000 0.325 15 F C 1.788 177.621 175.800 0.055 0.000 1.136 15 F CA -0.854 57.165 58.000 0.032 0.000 1.171 15 F CB 1.010 40.137 39.000 0.211 0.000 1.230 15 F HN 0.896 nan 8.300 nan 0.000 0.554 16 N N -0.592 118.278 118.700 0.283 0.000 2.314 16 N HA 0.008 4.749 4.740 0.002 0.000 0.200 16 N C -0.166 175.439 175.510 0.159 0.000 1.135 16 N CA 0.240 53.389 53.050 0.164 0.000 0.835 16 N CB 0.385 38.937 38.487 0.108 0.000 0.989 16 N HN 0.538 nan 8.380 nan 0.000 0.478 17 T N 0.142 114.833 114.554 0.228 0.000 2.889 17 T HA 0.290 4.641 4.350 0.002 0.000 0.315 17 T C -0.891 174.014 174.700 0.343 0.000 1.291 17 T CA -0.681 61.551 62.100 0.220 0.000 1.028 17 T CB 0.914 69.882 68.868 0.166 0.000 1.235 17 T HN 0.234 nan 8.240 nan 0.000 0.491 18 N N 1.579 120.438 118.700 0.265 0.000 2.204 18 N HA 0.492 5.233 4.740 0.002 0.000 0.219 18 N C -0.419 175.229 175.510 0.230 0.000 1.151 18 N CA -0.201 52.979 53.050 0.217 0.000 0.867 18 N CB 0.947 39.493 38.487 0.098 0.000 1.043 18 N HN 0.694 nan 8.380 nan 0.000 0.516 19 A N 0.338 123.355 122.820 0.328 0.000 2.465 19 A HA 0.654 4.976 4.320 0.002 0.000 0.292 19 A C -1.425 176.324 177.584 0.275 0.000 1.041 19 A CA -0.648 51.561 52.037 0.287 0.000 0.718 19 A CB 0.822 19.916 19.000 0.157 0.000 1.266 19 A HN 0.182 nan 8.150 nan 0.000 0.403 20 I N 1.241 121.991 120.570 0.300 0.000 2.474 20 I HA 0.575 4.747 4.170 0.002 0.000 0.294 20 I C 0.193 176.373 176.117 0.106 0.000 1.005 20 I CA -0.488 60.911 61.300 0.165 0.000 1.113 20 I CB 2.510 40.583 38.000 0.121 0.000 1.289 20 I HN 0.587 nan 8.210 nan 0.000 0.436 21 T N 5.258 119.845 114.554 0.054 0.000 2.829 21 T HA 0.598 4.950 4.350 0.002 0.000 0.280 21 T C -1.008 173.624 174.700 -0.114 0.000 0.999 21 T CA -0.441 61.657 62.100 -0.003 0.000 0.983 21 T CB 1.218 70.105 68.868 0.031 0.000 0.968 21 T HN 0.220 nan 8.240 nan 0.000 0.446 22 V N 5.656 125.434 119.914 -0.226 0.000 2.357 22 V HA 0.323 4.445 4.120 0.002 0.000 0.284 22 V C 0.451 176.472 176.094 -0.121 0.000 1.018 22 V CA -1.060 61.005 62.300 -0.392 0.000 0.841 22 V CB 1.435 32.889 31.823 -0.616 0.000 0.991 22 V HN 0.905 nan 8.190 nan 0.000 0.437 23 D N 3.973 124.360 120.400 -0.021 0.000 2.493 23 D HA -0.008 4.633 4.640 0.002 0.000 0.240 23 D C 1.075 177.373 176.300 -0.004 0.000 1.142 23 D CA 0.168 54.172 54.000 0.008 0.000 0.872 23 D CB 0.971 41.792 40.800 0.036 0.000 1.173 23 D HN 0.500 nan 8.370 nan 0.000 0.467 24 K N 1.262 121.662 120.400 0.000 0.000 2.360 24 K HA -0.132 4.190 4.320 0.002 0.000 0.201 24 K C 1.913 178.516 176.600 0.006 0.000 1.046 24 K CA 1.078 57.367 56.287 0.003 0.000 0.940 24 K CB 0.064 32.570 32.500 0.010 0.000 0.748 24 K HN 0.387 nan 8.250 nan 0.000 0.465 25 S N -0.183 115.522 115.700 0.008 0.000 2.496 25 S HA -0.012 4.459 4.470 0.002 0.000 0.224 25 S C 0.922 175.526 174.600 0.007 0.000 0.996 25 S CA -0.311 57.893 58.200 0.007 0.000 0.927 25 S CB -0.345 62.859 63.200 0.007 0.000 0.774 25 S HN 0.156 nan 8.310 nan 0.000 0.524 26 c N 2.980 121.588 118.600 0.013 0.000 2.634 26 c HA 0.282 4.853 4.570 0.002 0.000 0.418 26 c C 1.704 175.793 174.090 -0.002 0.000 1.373 26 c CA -0.406 55.932 56.329 0.016 0.000 1.756 26 c CB -0.051 42.498 42.510 0.065 0.000 2.589 26 c HN 0.560 nan 8.230 nan 0.000 0.602 27 K N 0.714 121.106 120.400 -0.013 0.000 2.308 27 K HA 0.050 4.371 4.320 0.002 0.000 0.197 27 K C 0.589 177.166 176.600 -0.038 0.000 1.049 27 K CA 0.561 56.837 56.287 -0.017 0.000 0.991 27 K CB 0.292 32.785 32.500 -0.012 0.000 0.836 27 K HN 0.666 nan 8.250 nan 0.000 0.500 28 Q N -0.361 119.400 119.800 -0.066 0.000 2.423 28 Q HA 0.473 4.814 4.340 0.002 0.000 0.278 28 Q C -1.700 174.205 176.000 -0.158 0.000 1.097 28 Q CA -0.868 54.856 55.803 -0.133 0.000 0.809 28 Q CB 2.256 30.921 28.738 -0.121 0.000 1.391 28 Q HN 0.249 nan 8.270 nan 0.000 0.428 29 F N 0.133 119.742 119.950 -0.569 0.000 2.569 29 F HA 0.670 5.198 4.527 0.002 0.000 0.312 29 F C -0.610 174.829 175.800 -0.602 0.000 1.109 29 F CA -0.178 57.457 58.000 -0.607 0.000 0.919 29 F CB 2.330 40.869 39.000 -0.768 0.000 1.211 29 F HN 0.568 nan 8.300 nan 0.000 0.446 30 T N 5.186 119.189 114.554 -0.919 0.000 2.807 30 T HA 0.587 4.939 4.350 0.002 0.000 0.279 30 T C -1.103 173.169 174.700 -0.713 0.000 0.993 30 T CA -0.574 61.160 62.100 -0.610 0.000 0.970 30 T CB 1.643 70.247 68.868 -0.439 0.000 0.950 30 T HN 0.325 nan 8.240 nan 0.000 0.441 31 V N 4.139 123.752 119.914 -0.501 0.000 2.384 31 V HA 0.383 4.504 4.120 0.002 0.000 0.287 31 V C -0.226 175.594 176.094 -0.456 0.000 1.020 31 V CA -0.981 60.957 62.300 -0.603 0.000 0.850 31 V CB 1.209 32.396 31.823 -1.059 0.000 0.987 31 V HN 0.859 nan 8.190 nan 0.000 0.436 32 N N 4.558 123.031 118.700 -0.379 0.000 2.546 32 N HA 0.492 5.234 4.740 0.002 0.000 0.238 32 N C -0.855 174.531 175.510 -0.206 0.000 0.984 32 N CA -0.513 52.391 53.050 -0.243 0.000 0.935 32 N CB 1.501 39.871 38.487 -0.195 0.000 1.122 32 N HN 0.527 nan 8.380 nan 0.000 0.510 33 L N 2.431 123.561 121.223 -0.156 0.000 2.312 33 L HA 0.570 4.912 4.340 0.002 0.000 0.281 33 L C -0.017 176.873 176.870 0.034 0.000 1.070 33 L CA 0.057 54.865 54.840 -0.054 0.000 0.805 33 L CB 0.867 42.941 42.059 0.024 0.000 1.174 33 L HN 0.571 nan 8.230 nan 0.000 0.434 34 S N 2.619 118.368 115.700 0.081 0.000 2.697 34 S HA 0.549 5.021 4.470 0.002 0.000 0.289 34 S C -0.934 173.796 174.600 0.217 0.000 1.149 34 S CA -0.677 57.599 58.200 0.126 0.000 0.850 34 S CB 1.479 64.726 63.200 0.079 0.000 1.151 34 S HN 0.762 nan 8.310 nan 0.000 0.491 35 H N 1.346 120.486 119.070 0.117 0.000 2.607 35 H HA 0.514 5.071 4.556 0.002 0.000 0.248 35 H C -3.135 172.254 175.328 0.102 0.000 1.355 35 H CA -1.946 54.194 56.048 0.152 0.000 1.524 35 H CB 0.605 30.467 29.762 0.167 0.000 1.563 35 H HN 0.380 nan 8.280 nan 0.000 0.509 36 P HA 0.303 nan 4.420 nan 0.000 0.270 36 P C 0.586 178.064 177.300 0.296 0.000 1.227 36 P CA 1.176 64.407 63.100 0.219 0.000 0.788 36 P CB 0.809 32.588 31.700 0.131 0.000 0.926 37 G N 0.830 109.729 108.800 0.165 0.000 2.472 37 G HA2 -0.161 3.801 3.960 0.002 0.000 0.205 37 G HA3 -0.161 3.801 3.960 0.002 0.000 0.205 37 G C -0.146 174.794 174.900 0.066 0.000 1.270 37 G CA -0.151 45.033 45.100 0.140 0.000 0.974 37 G HN 0.522 nan 8.290 nan 0.000 0.542 38 N N -0.579 118.146 118.700 0.042 0.000 2.036 38 N HA 0.138 4.879 4.740 0.002 0.000 0.228 38 N C 0.139 175.627 175.510 -0.038 0.000 1.368 38 N CA -0.124 52.920 53.050 -0.011 0.000 0.846 38 N CB 1.114 39.605 38.487 0.007 0.000 1.145 38 N HN 0.407 nan 8.380 nan 0.000 0.502 39 L N 3.757 124.962 121.223 -0.031 0.000 2.305 39 L HA 0.371 4.713 4.340 0.002 0.000 0.281 39 L C -1.980 174.813 176.870 -0.128 0.000 1.085 39 L CA -1.369 53.449 54.840 -0.037 0.000 0.813 39 L CB 0.800 42.877 42.059 0.030 0.000 1.157 39 L HN -0.191 nan 8.230 nan 0.000 0.436 40 P HA 0.096 nan 4.420 nan 0.000 0.277 40 P C -0.227 177.035 177.300 -0.063 0.000 1.271 40 P CA -0.669 62.375 63.100 -0.094 0.000 0.795 40 P CB 0.693 32.364 31.700 -0.048 0.000 1.101 41 K N 1.008 121.381 120.400 -0.044 0.000 2.283 41 K HA -0.109 4.212 4.320 0.002 0.000 0.202 41 K C 1.084 177.697 176.600 0.022 0.000 1.048 41 K CA 1.333 57.620 56.287 0.000 0.000 0.948 41 K CB -0.699 31.814 32.500 0.021 0.000 0.742 41 K HN 0.290 nan 8.250 nan 0.000 0.458 42 N N 1.117 119.826 118.700 0.015 0.000 2.521 42 N HA -0.064 4.677 4.740 0.002 0.000 0.188 42 N C 1.160 176.690 175.510 0.034 0.000 1.146 42 N CA 0.560 53.626 53.050 0.026 0.000 0.893 42 N CB 0.302 38.800 38.487 0.017 0.000 0.975 42 N HN 0.172 nan 8.380 nan 0.000 0.451 43 V N -0.331 119.601 119.914 0.030 0.000 2.950 43 V HA 0.305 4.426 4.120 0.002 0.000 0.231 43 V C 0.992 177.124 176.094 0.063 0.000 1.205 43 V CA 0.440 62.763 62.300 0.040 0.000 1.239 43 V CB 0.215 32.052 31.823 0.023 0.000 1.050 43 V HN 0.220 nan 8.190 nan 0.000 0.498 44 M N 1.110 120.739 119.600 0.047 0.000 2.850 44 M HA 0.496 4.977 4.480 0.002 0.000 0.288 44 M C -0.014 176.263 176.300 -0.038 0.000 1.450 44 M CA -0.200 55.121 55.300 0.034 0.000 0.555 44 M CB 0.677 33.275 32.600 -0.004 0.000 1.507 44 M HN 0.359 nan 8.290 nan 0.000 0.415 45 G N 1.376 110.180 108.800 0.007 0.000 2.444 45 G HA2 0.474 4.435 3.960 0.002 0.000 0.268 45 G HA3 0.474 4.435 3.960 0.002 0.000 0.268 45 G C -0.974 173.887 174.900 -0.064 0.000 1.203 45 G CA -0.116 44.988 45.100 0.007 0.000 0.835 45 G HN 0.667 nan 8.290 nan 0.000 0.543 46 H N 0.405 119.637 119.070 0.270 0.000 2.768 46 H HA 0.384 4.941 4.556 0.002 0.000 0.371 46 H C -0.130 175.345 175.328 0.245 0.000 1.151 46 H CA -0.754 55.424 56.048 0.218 0.000 1.165 46 H CB 2.454 32.293 29.762 0.128 0.000 1.722 46 H HN 0.692 nan 8.280 nan 0.000 0.543 47 N N 0.388 119.330 118.700 0.404 0.000 2.966 47 N HA 0.260 5.001 4.740 0.002 0.000 0.314 47 N C -1.462 174.364 175.510 0.526 0.000 1.397 47 N CA -0.927 52.358 53.050 0.392 0.000 0.776 47 N CB 1.751 40.411 38.487 0.288 0.000 1.576 47 N HN 0.648 nan 8.380 nan 0.000 0.592 48 W N 0.357 121.786 121.300 0.215 0.000 2.781 48 W HA 0.679 5.339 4.660 0.001 0.000 0.333 48 W C -1.974 174.549 176.519 0.006 0.000 1.047 48 W CA -0.508 56.918 57.345 0.135 0.000 1.236 48 W CB 1.311 30.780 29.460 0.015 0.000 1.394 48 W HN 0.354 nan 8.180 nan 0.000 0.466 49 V N 7.142 126.688 119.914 -0.612 0.000 2.709 49 V HA 0.532 4.653 4.120 0.002 0.000 0.308 49 V C -1.172 174.226 176.094 -1.160 0.000 1.062 49 V CA -1.027 60.813 62.300 -0.766 0.000 0.901 49 V CB 1.529 32.769 31.823 -0.973 0.000 1.003 49 V HN 0.426 nan 8.190 nan 0.000 0.425 50 L N 4.477 125.249 121.223 -0.751 0.000 2.333 50 L HA 0.919 5.260 4.340 0.002 0.000 0.280 50 L C 0.006 176.764 176.870 -0.185 0.000 1.004 50 L CA 0.476 54.986 54.840 -0.549 0.000 0.820 50 L CB 1.829 43.564 42.059 -0.539 0.000 1.247 50 L HN 0.957 nan 8.230 nan 0.000 0.416 51 S N 1.092 116.810 115.700 0.031 0.000 2.705 51 S HA 0.730 5.202 4.470 0.002 0.000 0.280 51 S C -0.311 174.420 174.600 0.219 0.000 1.174 51 S CA -0.178 58.112 58.200 0.149 0.000 0.823 51 S CB 1.076 64.400 63.200 0.207 0.000 1.162 51 S HN 0.852 nan 8.310 nan 0.000 0.487 52 T N -1.165 113.468 114.554 0.132 0.000 2.856 52 T HA 0.550 4.902 4.350 0.002 0.000 0.306 52 T C 1.632 176.298 174.700 -0.057 0.000 1.062 52 T CA -0.182 61.870 62.100 -0.079 0.000 1.083 52 T CB 0.431 69.194 68.868 -0.175 0.000 0.984 52 T HN 1.292 nan 8.240 nan 0.000 0.542 53 A N 2.098 124.846 122.820 -0.120 0.000 1.908 53 A HA 0.095 4.417 4.320 0.002 0.000 0.218 53 A C 2.691 180.220 177.584 -0.093 0.000 1.181 53 A CA 1.959 53.941 52.037 -0.092 0.000 0.627 53 A CB -1.568 17.372 19.000 -0.101 0.000 0.818 53 A HN 1.333 nan 8.150 nan 0.000 0.445 54 A N -0.642 122.119 122.820 -0.098 0.000 1.978 54 A HA -0.172 4.149 4.320 0.002 0.000 0.220 54 A C 1.637 179.182 177.584 -0.065 0.000 1.170 54 A CA 1.930 53.919 52.037 -0.080 0.000 0.636 54 A CB -0.389 18.564 19.000 -0.078 0.000 0.810 54 A HN 0.453 nan 8.150 nan 0.000 0.448 55 D N -1.567 118.802 120.400 -0.051 0.000 2.354 55 D HA 0.055 4.696 4.640 0.002 0.000 0.209 55 D C 1.703 177.975 176.300 -0.047 0.000 1.015 55 D CA 0.387 54.369 54.000 -0.029 0.000 0.867 55 D CB -0.073 40.732 40.800 0.008 0.000 0.933 55 D HN 0.543 nan 8.370 nan 0.000 0.520 56 M N 0.366 119.910 119.600 -0.093 0.000 2.065 56 M HA -0.256 4.225 4.480 0.002 0.000 0.259 56 M C 1.854 177.977 176.300 -0.295 0.000 1.069 56 M CA 1.655 56.810 55.300 -0.241 0.000 1.110 56 M CB 0.069 32.465 32.600 -0.341 0.000 1.328 56 M HN -0.120 nan 8.290 nan 0.000 0.405 57 Q N -0.444 119.229 119.800 -0.211 0.000 2.084 57 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 57 Q C 2.065 177.994 176.000 -0.119 0.000 0.978 57 Q CA 1.543 57.241 55.803 -0.176 0.000 0.844 57 Q CB -0.524 28.137 28.738 -0.128 0.000 0.898 57 Q HN 0.790 nan 8.270 nan 0.000 0.426 58 G N 0.408 109.159 108.800 -0.082 0.000 2.446 58 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 58 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 58 G C 1.526 176.411 174.900 -0.026 0.000 1.168 58 G CA 0.975 46.048 45.100 -0.044 0.000 0.771 58 G HN 0.218 nan 8.290 nan 0.000 0.551 59 V N 0.467 120.371 119.914 -0.018 0.000 2.332 59 V HA -0.187 3.934 4.120 0.002 0.000 0.248 59 V C 3.051 179.165 176.094 0.034 0.000 1.055 59 V CA 1.602 63.928 62.300 0.042 0.000 1.038 59 V CB -0.434 31.480 31.823 0.153 0.000 0.651 59 V HN 0.256 nan 8.190 nan 0.000 0.450 60 V N -0.361 119.518 119.914 -0.058 0.000 2.343 60 V HA -0.272 3.849 4.120 0.002 0.000 0.247 60 V C 2.559 178.643 176.094 -0.016 0.000 1.051 60 V CA 2.610 64.876 62.300 -0.057 0.000 1.036 60 V CB -0.990 30.720 31.823 -0.189 0.000 0.654 60 V HN 0.604 nan 8.190 nan 0.000 0.451 61 T N -0.265 114.270 114.554 -0.032 0.000 2.652 61 T HA -0.205 4.146 4.350 0.002 0.000 0.267 61 T C 1.659 176.366 174.700 0.012 0.000 1.039 61 T CA 1.844 63.935 62.100 -0.015 0.000 1.153 61 T CB -0.381 68.473 68.868 -0.025 0.000 0.863 61 T HN 0.462 nan 8.240 nan 0.000 0.428 62 D N 0.486 120.895 120.400 0.015 0.000 2.224 62 D HA 0.035 4.676 4.640 0.002 0.000 0.205 62 D C 2.291 178.616 176.300 0.042 0.000 0.965 62 D CA 0.834 54.848 54.000 0.023 0.000 0.852 62 D CB -0.634 40.175 40.800 0.017 0.000 0.947 62 D HN 0.475 nan 8.370 nan 0.000 0.494 63 G N 0.727 109.567 108.800 0.066 0.000 2.402 63 G HA2 -0.252 3.710 3.960 0.002 0.000 0.216 63 G HA3 -0.252 3.710 3.960 0.002 0.000 0.216 63 G C 1.587 176.592 174.900 0.175 0.000 1.162 63 G CA 0.753 45.919 45.100 0.110 0.000 0.777 63 G HN 0.148 nan 8.290 nan 0.000 0.539 64 M N 1.706 121.401 119.600 0.158 0.000 2.086 64 M HA 0.175 4.656 4.480 0.002 0.000 0.261 64 M C 2.627 179.017 176.300 0.151 0.000 1.067 64 M CA 1.694 57.113 55.300 0.198 0.000 1.116 64 M CB -0.472 32.174 32.600 0.076 0.000 1.348 64 M HN 0.205 nan 8.290 nan 0.000 0.407 65 A N -1.651 121.215 122.820 0.078 0.000 2.019 65 A HA -0.117 4.204 4.320 0.002 0.000 0.219 65 A C 2.332 179.931 177.584 0.025 0.000 1.164 65 A CA 1.994 54.057 52.037 0.044 0.000 0.644 65 A CB -1.117 17.898 19.000 0.025 0.000 0.805 65 A HN 0.579 nan 8.150 nan 0.000 0.449 66 S N -1.674 114.038 115.700 0.019 0.000 2.414 66 S HA 0.344 4.816 4.470 0.002 0.000 0.227 66 S C 1.222 175.765 174.600 -0.096 0.000 1.022 66 S CA 1.527 59.711 58.200 -0.027 0.000 0.958 66 S CB -0.628 62.557 63.200 -0.025 0.000 0.797 66 S HN 1.895 nan 8.310 nan 0.000 0.493 67 G N 0.419 109.139 108.800 -0.133 0.000 2.782 67 G HA2 -0.223 3.739 3.960 0.002 0.000 0.228 67 G HA3 -0.223 3.739 3.960 0.002 0.000 0.228 67 G C 0.250 174.622 174.900 -0.880 0.000 1.372 67 G CA -0.150 44.725 45.100 -0.375 0.000 0.862 67 G HN 0.672 nan 8.290 nan 0.000 0.547 68 L N -0.103 120.597 121.223 -0.871 0.000 2.081 68 L HA -0.024 4.317 4.340 0.002 0.000 0.212 68 L C 2.269 178.913 176.870 -0.377 0.000 1.080 68 L CA 3.236 57.657 54.840 -0.699 0.000 0.754 68 L CB -0.652 41.270 42.059 -0.229 0.000 0.893 68 L HN 0.808 nan 8.230 nan 0.000 0.433 69 D N -1.012 119.233 120.400 -0.257 0.000 2.263 69 D HA -0.166 4.475 4.640 0.002 0.000 0.208 69 D C 1.201 177.420 176.300 -0.135 0.000 0.971 69 D CA 1.043 54.956 54.000 -0.146 0.000 0.867 69 D CB 0.149 40.888 40.800 -0.102 0.000 0.929 69 D HN 0.214 nan 8.370 nan 0.000 0.492 70 K N 0.235 120.521 120.400 -0.190 0.000 2.506 70 K HA 0.109 4.431 4.320 0.002 0.000 0.204 70 K C -0.307 176.213 176.600 -0.133 0.000 1.045 70 K CA -0.097 56.111 56.287 -0.132 0.000 1.074 70 K CB 0.807 33.243 32.500 -0.107 0.000 0.842 70 K HN -0.029 nan 8.250 nan 0.000 0.514 71 D N 0.400 120.697 120.400 -0.171 0.000 2.911 71 D HA -0.218 4.423 4.640 0.002 0.000 0.227 71 D C -0.691 175.628 176.300 0.030 0.000 1.164 71 D CA 0.766 54.729 54.000 -0.062 0.000 0.782 71 D CB -1.626 39.185 40.800 0.017 0.000 1.094 71 D HN 0.335 nan 8.370 nan 0.000 0.425 72 Y N -3.063 117.229 120.300 -0.014 0.000 3.929 72 Y HA -0.280 4.271 4.550 0.003 0.000 0.225 72 Y C 0.377 176.278 175.900 0.002 0.000 1.200 72 Y CA 0.586 58.682 58.100 -0.006 0.000 1.791 72 Y CB -1.681 36.775 38.460 -0.005 0.000 1.561 72 Y HN 0.310 nan 8.280 nan 0.000 0.657 73 L N 0.082 121.331 121.223 0.043 0.000 2.408 73 L HA 0.378 4.719 4.340 0.002 0.000 0.268 73 L C 0.271 177.128 176.870 -0.021 0.000 0.986 73 L CA -1.154 53.691 54.840 0.008 0.000 0.820 73 L CB 2.091 44.096 42.059 -0.089 0.000 1.303 73 L HN 0.024 nan 8.230 nan 0.000 0.411 74 K N 4.027 124.425 120.400 -0.002 0.000 2.436 74 K HA 0.185 4.507 4.320 0.002 0.000 0.282 74 K C -2.287 174.299 176.600 -0.024 0.000 1.044 74 K CA -1.169 55.112 56.287 -0.009 0.000 1.028 74 K CB 0.650 33.153 32.500 0.005 0.000 0.919 74 K HN 0.160 nan 8.250 nan 0.000 0.474 75 P HA -0.024 nan 4.420 nan 0.000 0.265 75 P C -1.053 176.246 177.300 -0.002 0.000 1.193 75 P CA 0.383 63.471 63.100 -0.019 0.000 0.765 75 P CB 0.438 32.131 31.700 -0.011 0.000 0.823 76 D N -0.818 119.587 120.400 0.009 0.000 3.041 76 D HA -0.169 4.472 4.640 0.002 0.000 0.220 76 D C -0.006 176.307 176.300 0.022 0.000 1.157 76 D CA 0.975 54.991 54.000 0.025 0.000 0.876 76 D CB -1.532 39.282 40.800 0.024 0.000 1.107 76 D HN 0.455 nan 8.370 nan 0.000 0.422 77 D N 0.641 121.049 120.400 0.014 0.000 2.426 77 D HA 0.036 4.678 4.640 0.002 0.000 0.261 77 D C 1.319 177.638 176.300 0.030 0.000 1.245 77 D CA 0.839 54.850 54.000 0.019 0.000 0.917 77 D CB 0.690 41.499 40.800 0.016 0.000 1.123 77 D HN 0.199 nan 8.370 nan 0.000 0.508 78 S N 3.857 119.575 115.700 0.030 0.000 2.507 78 S HA -0.121 4.350 4.470 0.002 0.000 0.235 78 S C 1.556 176.180 174.600 0.039 0.000 0.988 78 S CA 0.454 58.675 58.200 0.035 0.000 0.944 78 S CB 0.038 63.256 63.200 0.030 0.000 0.762 78 S HN 0.516 nan 8.310 nan 0.000 0.526 79 R N 0.505 121.029 120.500 0.040 0.000 2.240 79 R HA 0.214 4.555 4.340 0.002 0.000 0.203 79 R C -0.274 176.060 176.300 0.057 0.000 1.011 79 R CA 0.212 56.341 56.100 0.049 0.000 1.007 79 R CB -0.032 30.296 30.300 0.047 0.000 0.911 79 R HN 0.282 nan 8.270 nan 0.000 0.468 80 V N 2.061 122.004 119.914 0.048 0.000 2.389 80 V HA 0.063 4.184 4.120 0.002 0.000 0.264 80 V C 1.371 177.481 176.094 0.028 0.000 1.049 80 V CA 0.062 62.383 62.300 0.035 0.000 0.932 80 V CB 1.062 32.902 31.823 0.029 0.000 1.011 80 V HN 0.188 nan 8.190 nan 0.000 0.475 81 I N 3.641 124.195 120.570 -0.027 0.000 2.286 81 I HA 0.131 4.302 4.170 0.002 0.000 0.245 81 I C 1.114 177.182 176.117 -0.082 0.000 1.104 81 I CA 1.329 62.581 61.300 -0.082 0.000 1.397 81 I CB 0.083 37.962 38.000 -0.202 0.000 1.072 81 I HN 0.712 nan 8.210 nan 0.000 0.417 82 A N -0.159 122.618 122.820 -0.071 0.000 2.605 82 A HA 0.645 4.966 4.320 0.002 0.000 0.294 82 A C -1.172 176.510 177.584 0.163 0.000 1.062 82 A CA -0.554 51.506 52.037 0.038 0.000 0.682 82 A CB 1.035 20.032 19.000 -0.005 0.000 1.278 82 A HN 0.357 nan 8.150 nan 0.000 0.410 83 H N -0.571 118.579 119.070 0.134 0.000 3.064 83 H HA 0.750 5.307 4.556 0.002 0.000 0.352 83 H C -0.716 174.729 175.328 0.195 0.000 1.260 83 H CA 0.067 56.211 56.048 0.160 0.000 1.160 83 H CB 1.021 30.811 29.762 0.046 0.000 1.879 83 H HN 0.994 nan 8.280 nan 0.000 0.544 84 T N -0.917 113.807 114.554 0.284 0.000 2.862 84 T HA 0.364 4.715 4.350 0.002 0.000 0.276 84 T C 0.422 175.274 174.700 0.254 0.000 0.974 84 T CA -0.960 61.247 62.100 0.178 0.000 0.966 84 T CB 1.533 70.526 68.868 0.209 0.000 1.072 84 T HN 0.795 nan 8.240 nan 0.000 0.538 85 K N 0.174 120.676 120.400 0.170 0.000 2.149 85 K HA 0.381 4.703 4.320 0.002 0.000 0.245 85 K C -0.346 176.368 176.600 0.190 0.000 1.024 85 K CA -0.935 55.458 56.287 0.176 0.000 0.899 85 K CB 0.185 32.753 32.500 0.114 0.000 1.038 85 K HN 0.470 nan 8.250 nan 0.000 0.496 86 L N 2.578 123.899 121.223 0.165 0.000 2.331 86 L HA 0.318 4.659 4.340 0.002 0.000 0.278 86 L C -0.420 176.540 176.870 0.149 0.000 1.106 86 L CA -0.089 54.851 54.840 0.167 0.000 0.824 86 L CB 0.387 42.523 42.059 0.129 0.000 1.142 86 L HN 0.690 nan 8.230 nan 0.000 0.443 87 I N 1.799 122.484 120.570 0.191 0.000 2.646 87 I HA 0.905 5.076 4.170 0.002 0.000 0.299 87 I C 0.174 176.403 176.117 0.186 0.000 1.036 87 I CA -0.636 60.766 61.300 0.171 0.000 1.074 87 I CB 1.911 40.028 38.000 0.194 0.000 1.258 87 I HN 0.607 nan 8.210 nan 0.000 0.430 88 G N 2.207 111.032 108.800 0.041 0.000 2.705 88 G HA2 0.503 4.464 3.960 0.002 0.000 0.299 88 G HA3 0.503 4.464 3.960 0.002 0.000 0.299 88 G C -0.428 174.192 174.900 -0.467 0.000 1.315 88 G CA -0.595 44.401 45.100 -0.174 0.000 1.045 88 G HN 0.941 nan 8.290 nan 0.000 0.517 89 S N -1.322 113.884 115.700 -0.823 0.000 2.558 89 S HA 0.377 4.848 4.470 0.002 0.000 0.293 89 S C 1.446 175.932 174.600 -0.190 0.000 1.292 89 S CA 0.727 58.570 58.200 -0.595 0.000 1.063 89 S CB 0.707 63.693 63.200 -0.357 0.000 0.831 89 S HN 2.499 nan 8.310 nan 0.000 0.499 90 G N 1.897 110.662 108.800 -0.058 0.000 2.199 90 G HA2 -0.227 3.734 3.960 0.002 0.000 0.254 90 G HA3 -0.227 3.734 3.960 0.002 0.000 0.254 90 G C -0.151 174.755 174.900 0.009 0.000 0.982 90 G CA 0.343 45.438 45.100 -0.009 0.000 0.632 90 G HN 0.823 nan 8.290 nan 0.000 0.529 91 E N 0.322 120.532 120.200 0.017 0.000 2.254 91 E HA 0.648 4.999 4.350 0.002 0.000 0.261 91 E C 0.218 176.862 176.600 0.073 0.000 1.051 91 E CA -0.468 55.954 56.400 0.037 0.000 0.902 91 E CB 1.096 30.816 29.700 0.033 0.000 1.168 91 E HN 0.556 nan 8.360 nan 0.000 0.423 92 K N 0.475 120.910 120.400 0.058 0.000 2.536 92 K HA 0.625 4.946 4.320 0.002 0.000 0.269 92 K C -1.720 174.905 176.600 0.042 0.000 0.965 92 K CA -0.872 55.448 56.287 0.056 0.000 0.860 92 K CB 2.208 34.725 32.500 0.028 0.000 1.423 92 K HN 0.337 nan 8.250 nan 0.000 0.438 93 D N -0.196 120.223 120.400 0.032 0.000 2.736 93 D HA 0.422 5.064 4.640 0.002 0.000 0.223 93 D C -1.644 174.637 176.300 -0.031 0.000 1.231 93 D CA -0.204 53.804 54.000 0.014 0.000 0.818 93 D CB 2.682 43.511 40.800 0.048 0.000 1.587 93 D HN 0.557 nan 8.370 nan 0.000 0.463 94 S N 0.549 116.217 115.700 -0.054 0.000 2.536 94 S HA 0.752 5.223 4.470 0.002 0.000 0.298 94 S C -1.291 173.256 174.600 -0.089 0.000 1.083 94 S CA -0.714 57.422 58.200 -0.106 0.000 0.995 94 S CB 1.933 65.060 63.200 -0.121 0.000 1.058 94 S HN 0.364 nan 8.310 nan 0.000 0.488 95 V N 2.364 122.211 119.914 -0.112 0.000 2.789 95 V HA 0.756 4.878 4.120 0.002 0.000 0.311 95 V C -0.926 175.144 176.094 -0.040 0.000 1.073 95 V CA -0.100 62.175 62.300 -0.043 0.000 0.921 95 V CB 2.326 34.166 31.823 0.028 0.000 1.009 95 V HN 0.936 nan 8.190 nan 0.000 0.426 96 T N 6.983 121.534 114.554 -0.005 0.000 2.863 96 T HA 0.758 5.110 4.350 0.002 0.000 0.285 96 T C -0.979 173.779 174.700 0.097 0.000 1.009 96 T CA -0.134 61.935 62.100 -0.051 0.000 0.989 96 T CB 1.167 69.969 68.868 -0.109 0.000 1.004 96 T HN 0.693 nan 8.240 nan 0.000 0.455 97 F N -0.620 119.346 119.950 0.027 0.000 2.613 97 F HA 0.721 5.249 4.527 0.002 0.000 0.314 97 F C -0.858 174.969 175.800 0.044 0.000 1.075 97 F CA -1.411 56.614 58.000 0.042 0.000 0.945 97 F CB 0.901 39.942 39.000 0.068 0.000 1.310 97 F HN 0.204 nan 8.300 nan 0.000 0.467 98 D N 1.785 122.308 120.400 0.204 0.000 2.348 98 D HA 0.195 4.836 4.640 0.002 0.000 0.253 98 D C 1.147 177.559 176.300 0.186 0.000 1.161 98 D CA -0.073 53.992 54.000 0.108 0.000 0.876 98 D CB 2.146 43.006 40.800 0.101 0.000 1.160 98 D HN 0.492 nan 8.370 nan 0.000 0.459 99 V N 2.390 122.343 119.914 0.066 0.000 2.913 99 V HA -0.204 3.917 4.120 0.002 0.000 0.260 99 V C 2.319 178.458 176.094 0.075 0.000 1.098 99 V CA 1.731 64.079 62.300 0.080 0.000 1.121 99 V CB -0.562 31.259 31.823 -0.003 0.000 0.714 99 V HN 0.616 nan 8.190 nan 0.000 0.487 100 S N 0.330 116.069 115.700 0.066 0.000 2.465 100 S HA -0.213 4.258 4.470 0.002 0.000 0.241 100 S C 1.736 176.376 174.600 0.067 0.000 1.000 100 S CA 1.135 59.369 58.200 0.058 0.000 0.964 100 S CB -0.452 62.777 63.200 0.048 0.000 0.763 100 S HN 0.672 nan 8.310 nan 0.000 0.512 101 K N 0.531 120.984 120.400 0.087 0.000 2.432 101 K HA 0.228 4.549 4.320 0.002 0.000 0.196 101 K C 0.223 176.840 176.600 0.027 0.000 1.038 101 K CA 0.273 56.600 56.287 0.066 0.000 0.986 101 K CB -0.225 32.317 32.500 0.070 0.000 0.782 101 K HN 0.450 nan 8.250 nan 0.000 0.485 102 L N 0.851 122.073 121.223 -0.001 0.000 2.344 102 L HA 0.367 4.709 4.340 0.002 0.000 0.272 102 L C -0.250 176.683 176.870 0.105 0.000 1.035 102 L CA -0.901 53.904 54.840 -0.059 0.000 0.807 102 L CB 1.209 43.134 42.059 -0.224 0.000 1.237 102 L HN -0.141 nan 8.230 nan 0.000 0.442 103 K N 0.274 120.819 120.400 0.241 0.000 2.316 103 K HA 0.410 4.731 4.320 0.002 0.000 0.251 103 K C 0.727 177.430 176.600 0.171 0.000 0.934 103 K CA 0.061 56.453 56.287 0.175 0.000 0.802 103 K CB 1.953 34.551 32.500 0.162 0.000 1.171 103 K HN 0.639 nan 8.250 nan 0.000 0.426 104 E N 2.254 122.515 120.200 0.101 0.000 2.085 104 E HA -0.132 4.219 4.350 0.002 0.000 0.194 104 E C 1.409 178.053 176.600 0.074 0.000 0.994 104 E CA 1.900 58.349 56.400 0.082 0.000 0.801 104 E CB -0.783 28.948 29.700 0.051 0.000 0.743 104 E HN 0.838 nan 8.360 nan 0.000 0.453 105 G N -0.360 108.472 108.800 0.053 0.000 2.985 105 G HA2 0.246 4.207 3.960 0.002 0.000 0.209 105 G HA3 0.246 4.207 3.960 0.002 0.000 0.209 105 G C 0.670 175.564 174.900 -0.010 0.000 1.165 105 G CA 0.503 45.617 45.100 0.022 0.000 0.776 105 G HN 0.412 nan 8.290 nan 0.000 0.541 106 E N 0.385 120.575 120.200 -0.017 0.000 2.277 106 E HA 0.346 4.697 4.350 0.002 0.000 0.274 106 E C -0.217 176.214 176.600 -0.282 0.000 1.022 106 E CA -0.564 55.727 56.400 -0.181 0.000 0.853 106 E CB 0.698 30.250 29.700 -0.247 0.000 1.086 106 E HN 0.039 nan 8.360 nan 0.000 0.397 107 Q N 3.022 122.596 119.800 -0.376 0.000 2.290 107 Q HA 0.243 4.584 4.340 0.002 0.000 0.259 107 Q C -1.314 174.395 176.000 -0.485 0.000 0.941 107 Q CA -0.572 55.067 55.803 -0.272 0.000 0.912 107 Q CB 0.752 29.408 28.738 -0.135 0.000 1.244 107 Q HN 0.596 nan 8.270 nan 0.000 0.441 108 Y N 1.577 121.884 120.300 0.011 0.000 2.487 108 Y HA 0.503 5.054 4.550 0.002 0.000 0.337 108 Y C 0.326 176.238 175.900 0.020 0.000 1.076 108 Y CA -0.863 57.244 58.100 0.012 0.000 1.115 108 Y CB 1.547 40.015 38.460 0.014 0.000 1.235 108 Y HN 0.383 nan 8.280 nan 0.000 0.468 109 M N 3.390 123.093 119.600 0.172 0.000 2.464 109 M HA 0.381 4.862 4.480 0.002 0.000 0.308 109 M C -1.134 175.230 176.300 0.106 0.000 1.127 109 M CA -0.854 54.496 55.300 0.083 0.000 0.913 109 M CB 1.664 34.294 32.600 0.049 0.000 1.689 109 M HN 0.655 nan 8.290 nan 0.000 0.445 110 F N 1.597 121.503 119.950 -0.073 0.000 2.523 110 F HA 0.981 5.509 4.527 0.002 0.000 0.329 110 F C -1.003 174.747 175.800 -0.084 0.000 1.061 110 F CA -1.158 56.578 58.000 -0.440 0.000 0.967 110 F CB 1.235 39.720 39.000 -0.859 0.000 1.218 110 F HN 0.523 nan 8.300 nan 0.000 0.480 111 F N -0.323 119.561 119.950 -0.110 0.000 2.741 111 F HA 0.531 5.059 4.527 0.002 0.000 0.311 111 F C -1.589 174.371 175.800 0.268 0.000 1.149 111 F CA -1.991 56.081 58.000 0.120 0.000 0.930 111 F CB 0.404 39.398 39.000 -0.009 0.000 1.312 111 F HN 0.846 nan 8.300 nan 0.000 0.450 112 C N 2.466 122.078 119.300 0.522 0.000 2.325 112 C HA 0.726 5.188 4.460 0.002 0.000 0.347 112 C C 1.571 176.762 174.990 0.334 0.000 1.263 112 C CA 0.361 59.593 59.018 0.356 0.000 1.806 112 C CB -0.296 27.576 27.740 0.219 0.000 2.405 112 C HN 1.063 nan 8.230 nan 0.000 0.537 113 A N 4.545 127.512 122.820 0.244 0.000 2.015 113 A HA 0.132 4.454 4.320 0.002 0.000 0.219 113 A C 2.205 179.833 177.584 0.073 0.000 1.163 113 A CA 1.772 53.961 52.037 0.254 0.000 0.646 113 A CB -0.541 18.590 19.000 0.219 0.000 0.806 113 A HN 1.298 nan 8.150 nan 0.000 0.448 114 A N -0.868 121.933 122.820 -0.032 0.000 1.929 114 A HA 0.002 4.324 4.320 0.002 0.000 0.216 114 A C 0.825 178.028 177.584 -0.635 0.000 1.176 114 A CA 1.212 53.002 52.037 -0.411 0.000 0.628 114 A CB -0.403 18.305 19.000 -0.486 0.000 0.816 114 A HN 0.666 nan 8.150 nan 0.000 0.444 115 H N -2.088 116.987 119.070 0.008 0.000 2.488 115 H HA 0.527 5.085 4.556 0.003 0.000 0.237 115 H C 0.816 176.150 175.328 0.009 0.000 1.395 115 H CA -0.005 56.033 56.048 -0.017 0.000 1.491 115 H CB 0.979 30.745 29.762 0.005 0.000 1.567 115 H HN 0.277 nan 8.280 nan 0.000 0.508 116 A N 1.866 124.723 122.820 0.062 0.000 2.178 116 A HA -0.061 4.260 4.320 0.002 0.000 0.218 116 A C 2.340 179.929 177.584 0.009 0.000 1.157 116 A CA 1.383 53.444 52.037 0.040 0.000 0.689 116 A CB -0.403 18.549 19.000 -0.080 0.000 0.787 116 A HN 0.685 nan 8.150 nan 0.000 0.465 117 A N -0.645 122.184 122.820 0.015 0.000 2.067 117 A HA 0.115 4.436 4.320 0.002 0.000 0.219 117 A C 1.256 178.846 177.584 0.009 0.000 1.158 117 A CA 0.628 52.661 52.037 -0.005 0.000 0.661 117 A CB -0.431 18.561 19.000 -0.012 0.000 0.801 117 A HN 0.533 nan 8.150 nan 0.000 0.452 118 M N 1.241 120.859 119.600 0.030 0.000 2.193 118 M HA 0.265 4.746 4.480 0.002 0.000 0.342 118 M C -0.143 176.301 176.300 0.241 0.000 1.413 118 M CA 0.270 55.579 55.300 0.014 0.000 1.191 118 M CB 0.304 32.716 32.600 -0.314 0.000 1.633 118 M HN 0.443 nan 8.290 nan 0.000 0.458 119 K N 1.871 122.380 120.400 0.182 0.000 2.548 119 K HA 0.964 5.285 4.320 0.002 0.000 0.282 119 K C -0.893 175.477 176.600 -0.383 0.000 1.006 119 K CA -1.133 55.132 56.287 -0.035 0.000 0.892 119 K CB 2.113 34.572 32.500 -0.069 0.000 1.499 119 K HN 0.604 nan 8.250 nan 0.000 0.433 120 G N -0.051 108.125 108.800 -1.040 0.000 2.548 120 G HA2 0.499 4.460 3.960 0.002 0.000 0.301 120 G HA3 0.499 4.460 3.960 0.002 0.000 0.301 120 G C -1.387 173.067 174.900 -0.743 0.000 1.349 120 G CA -0.467 44.084 45.100 -0.915 0.000 0.792 120 G HN 0.835 nan 8.290 nan 0.000 0.481 121 T N -1.855 112.595 114.554 -0.174 0.000 2.925 121 T HA 0.749 5.100 4.350 0.002 0.000 0.285 121 T C -0.524 174.363 174.700 0.311 0.000 1.021 121 T CA -0.669 61.464 62.100 0.056 0.000 1.042 121 T CB 1.914 70.814 68.868 0.054 0.000 1.037 121 T HN 0.992 nan 8.240 nan 0.000 0.481 122 L N 1.443 122.847 121.223 0.302 0.000 2.410 122 L HA 0.731 5.072 4.340 0.002 0.000 0.270 122 L C -1.143 175.865 176.870 0.231 0.000 0.983 122 L CA -0.283 54.730 54.840 0.288 0.000 0.822 122 L CB 2.193 44.446 42.059 0.322 0.000 1.285 122 L HN 0.936 nan 8.230 nan 0.000 0.409 123 T N 5.072 119.710 114.554 0.140 0.000 2.881 123 T HA 0.436 4.787 4.350 0.002 0.000 0.290 123 T C -0.383 174.347 174.700 0.050 0.000 1.000 123 T CA -0.509 61.666 62.100 0.125 0.000 0.978 123 T CB 1.642 70.564 68.868 0.091 0.000 0.997 123 T HN 0.436 nan 8.240 nan 0.000 0.443 124 L N 2.684 123.946 121.223 0.066 0.000 2.453 124 L HA 0.540 4.881 4.340 0.002 0.000 0.272 124 L C 0.686 177.570 176.870 0.024 0.000 1.182 124 L CA 0.293 55.144 54.840 0.018 0.000 0.858 124 L CB 0.070 42.153 42.059 0.041 0.000 1.120 124 L HN 0.882 nan 8.230 nan 0.000 0.474 125 K N 0.000 120.404 120.400 0.007 0.000 2.780 125 K HA 0.000 4.321 4.320 0.002 0.000 0.191 125 K CA 0.000 56.296 56.287 0.016 0.000 0.838 125 K CB 0.000 32.511 32.500 0.018 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543