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 2tsb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL AKGTLTLK 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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 E N -0.037 120.174 120.200 0.019 0.000 2.917 2 E HA -0.254 4.097 4.350 0.000 0.000 0.286 2 E C 0.077 176.712 176.600 0.058 0.000 1.372 2 E CA 0.933 57.340 56.400 0.013 0.000 1.598 2 E CB -1.671 28.015 29.700 -0.023 0.000 1.937 2 E HN 1.404 nan 8.360 nan 0.000 0.554 3 c N 2.315 120.919 118.600 0.006 0.000 2.352 3 c HA 0.788 5.358 4.570 0.000 0.000 0.321 3 c C -0.061 173.842 174.090 -0.311 0.000 1.407 3 c CA 0.283 56.654 56.329 0.069 0.000 1.783 3 c CB -1.833 40.699 42.510 0.037 0.000 2.698 3 c HN 0.706 nan 8.230 nan 0.000 0.555 4 S N -0.871 114.552 115.700 -0.461 0.000 2.578 4 S HA 0.724 5.194 4.470 0.000 0.000 0.272 4 S C -1.417 172.868 174.600 -0.526 0.000 1.145 4 S CA -0.573 57.077 58.200 -0.916 0.000 0.835 4 S CB 1.526 64.383 63.200 -0.571 0.000 1.104 4 S HN 0.390 nan 8.310 nan 0.000 0.458 5 V N 0.750 120.319 119.914 -0.575 0.000 3.007 5 V HA 0.711 4.831 4.120 0.000 0.000 0.311 5 V C -1.971 173.925 176.094 -0.330 0.000 1.120 5 V CA -0.615 61.521 62.300 -0.273 0.000 0.980 5 V CB 2.193 33.969 31.823 -0.079 0.000 1.033 5 V HN 1.045 nan 8.190 nan 0.000 0.429 6 D N 5.248 125.515 120.400 -0.223 0.000 2.256 6 D HA 0.608 5.248 4.640 0.000 0.000 0.240 6 D C -0.340 175.851 176.300 -0.181 0.000 1.062 6 D CA 0.203 54.081 54.000 -0.203 0.000 0.832 6 D CB 1.817 42.539 40.800 -0.130 0.000 1.135 6 D HN 0.525 nan 8.370 nan 0.000 0.484 7 I N 1.065 121.504 120.570 -0.218 0.000 3.067 7 I HA 0.418 4.588 4.170 0.000 0.000 0.312 7 I C -0.310 175.774 176.117 -0.056 0.000 1.073 7 I CA -0.934 60.261 61.300 -0.174 0.000 1.016 7 I CB 2.240 40.011 38.000 -0.381 0.000 1.227 7 I HN 0.254 nan 8.210 nan 0.000 0.456 8 Q N 1.752 121.588 119.800 0.061 0.000 2.327 8 Q HA 0.549 4.889 4.340 0.000 0.000 0.265 8 Q C -1.529 174.544 176.000 0.123 0.000 0.993 8 Q CA -0.906 54.950 55.803 0.088 0.000 0.885 8 Q CB 2.016 30.778 28.738 0.040 0.000 1.379 8 Q HN 0.756 nan 8.270 nan 0.000 0.408 9 G N 2.296 111.077 108.800 -0.032 0.000 2.343 9 G HA2 0.512 4.472 3.960 0.000 0.000 0.319 9 G HA3 0.512 4.472 3.960 0.000 0.000 0.319 9 G C -0.570 173.956 174.900 -0.622 0.000 1.126 9 G CA -0.353 44.378 45.100 -0.614 0.000 0.889 9 G HN 0.783 nan 8.290 nan 0.000 0.457 10 N N 0.001 118.420 118.700 -0.467 0.000 3.061 10 N HA 0.284 5.024 4.740 0.000 0.000 0.346 10 N C 0.031 175.502 175.510 -0.065 0.000 1.392 10 N CA -0.894 52.021 53.050 -0.225 0.000 0.762 10 N CB 0.798 39.226 38.487 -0.098 0.000 1.367 10 N HN 0.157 nan 8.380 nan 0.000 0.607 11 D N -0.952 119.461 120.400 0.021 0.000 2.336 11 D HA 0.021 4.662 4.640 0.000 0.000 0.229 11 D C 0.327 176.613 176.300 -0.022 0.000 1.061 11 D CA 0.499 54.531 54.000 0.054 0.000 0.875 11 D CB 0.162 41.010 40.800 0.080 0.000 0.904 11 D HN 0.387 nan 8.370 nan 0.000 0.525 12 Q N -0.550 119.213 119.800 -0.061 0.000 2.247 12 Q HA 0.203 4.543 4.340 0.000 0.000 0.211 12 Q C 0.780 176.687 176.000 -0.154 0.000 0.861 12 Q CA -0.253 55.496 55.803 -0.090 0.000 0.949 12 Q CB 0.673 29.371 28.738 -0.067 0.000 1.115 12 Q HN 0.253 nan 8.270 nan 0.000 0.507 13 M N 0.492 119.976 119.600 -0.193 0.000 2.678 13 M HA -0.237 4.243 4.480 0.000 0.000 0.216 13 M C -1.481 174.614 176.300 -0.342 0.000 0.463 13 M CA 0.514 55.615 55.300 -0.332 0.000 0.656 13 M CB -0.835 31.496 32.600 -0.448 0.000 2.445 13 M HN 0.105 nan 8.290 nan 0.000 0.740 14 Q N -0.175 119.422 119.800 -0.339 0.000 2.421 14 Q HA 0.674 5.014 4.340 0.000 0.000 0.280 14 Q C -1.242 174.581 176.000 -0.296 0.000 1.085 14 Q CA -0.794 54.842 55.803 -0.278 0.000 0.807 14 Q CB 1.884 30.552 28.738 -0.118 0.000 1.405 14 Q HN 0.283 nan 8.270 nan 0.000 0.419 15 F N 1.537 121.468 119.950 -0.032 0.000 2.403 15 F HA 0.197 4.724 4.527 0.001 0.000 0.326 15 F C 1.480 177.303 175.800 0.038 0.000 1.081 15 F CA -0.975 57.038 58.000 0.021 0.000 1.041 15 F CB 0.728 39.854 39.000 0.210 0.000 1.234 15 F HN 0.569 nan 8.300 nan 0.000 0.503 16 N N -0.540 118.307 118.700 0.246 0.000 2.461 16 N HA -0.042 4.698 4.740 0.000 0.000 0.188 16 N C 0.022 175.630 175.510 0.165 0.000 1.134 16 N CA 0.417 53.553 53.050 0.143 0.000 0.878 16 N CB 0.230 38.769 38.487 0.087 0.000 0.972 16 N HN 0.498 nan 8.380 nan 0.000 0.456 17 T N -0.514 114.197 114.554 0.262 0.000 2.942 17 T HA 0.362 4.712 4.350 0.000 0.000 0.327 17 T C -1.177 173.798 174.700 0.459 0.000 1.360 17 T CA -0.672 61.596 62.100 0.280 0.000 1.055 17 T CB 0.884 69.879 68.868 0.213 0.000 1.261 17 T HN 0.034 nan 8.240 nan 0.000 0.485 18 N N 1.422 120.320 118.700 0.329 0.000 2.170 18 N HA 0.543 5.283 4.740 0.000 0.000 0.222 18 N C -0.655 174.941 175.510 0.143 0.000 1.218 18 N CA -0.184 52.983 53.050 0.195 0.000 0.889 18 N CB 1.599 40.139 38.487 0.088 0.000 1.083 18 N HN 0.697 nan 8.380 nan 0.000 0.520 19 A N 0.663 123.670 122.820 0.312 0.000 2.429 19 A HA 0.657 4.978 4.320 0.000 0.000 0.289 19 A C -1.187 176.589 177.584 0.319 0.000 1.043 19 A CA -0.452 51.746 52.037 0.268 0.000 0.722 19 A CB 0.819 19.908 19.000 0.148 0.000 1.243 19 A HN 0.101 nan 8.150 nan 0.000 0.415 20 I N 1.410 122.194 120.570 0.355 0.000 2.569 20 I HA 0.551 4.721 4.170 0.000 0.000 0.296 20 I C -0.346 175.843 176.117 0.121 0.000 1.028 20 I CA -0.470 60.970 61.300 0.233 0.000 1.082 20 I CB 2.769 40.919 38.000 0.250 0.000 1.264 20 I HN 0.549 nan 8.210 nan 0.000 0.429 21 T N 4.791 119.364 114.554 0.032 0.000 2.890 21 T HA 0.392 4.742 4.350 0.000 0.000 0.295 21 T C -0.498 174.109 174.700 -0.156 0.000 0.993 21 T CA -0.422 61.663 62.100 -0.024 0.000 0.979 21 T CB 1.513 70.392 68.868 0.018 0.000 0.967 21 T HN 0.160 nan 8.240 nan 0.000 0.441 22 V N 3.431 123.194 119.914 -0.252 0.000 2.383 22 V HA 0.323 4.444 4.120 0.000 0.000 0.275 22 V C 0.346 176.345 176.094 -0.158 0.000 1.036 22 V CA -0.864 61.191 62.300 -0.408 0.000 0.889 22 V CB 1.331 32.849 31.823 -0.509 0.000 0.985 22 V HN 0.782 nan 8.190 nan 0.000 0.459 23 D N 3.489 123.832 120.400 -0.095 0.000 2.341 23 D HA 0.178 4.818 4.640 0.000 0.000 0.245 23 D C 1.138 177.422 176.300 -0.028 0.000 1.106 23 D CA -0.183 53.797 54.000 -0.034 0.000 0.905 23 D CB 1.195 41.992 40.800 -0.005 0.000 1.202 23 D HN 0.500 nan 8.370 nan 0.000 0.426 24 K N 0.526 120.920 120.400 -0.010 0.000 2.442 24 K HA -0.029 4.291 4.320 0.000 0.000 0.198 24 K C 1.340 177.939 176.600 -0.001 0.000 1.042 24 K CA 0.602 56.888 56.287 -0.002 0.000 0.958 24 K CB 0.084 32.589 32.500 0.007 0.000 0.766 24 K HN 0.232 nan 8.250 nan 0.000 0.474 25 S N 0.568 116.267 115.700 -0.001 0.000 2.603 25 S HA 0.020 4.490 4.470 0.000 0.000 0.220 25 S C 0.683 175.282 174.600 -0.002 0.000 0.967 25 S CA -0.122 58.078 58.200 0.000 0.000 0.920 25 S CB -0.260 62.941 63.200 0.002 0.000 0.773 25 S HN 0.230 nan 8.310 nan 0.000 0.529 26 c N 2.859 121.457 118.600 -0.003 0.000 2.435 26 c HA 0.399 4.970 4.570 0.000 0.000 0.375 26 c C 1.757 175.837 174.090 -0.017 0.000 1.281 26 c CA -0.707 55.621 56.329 -0.003 0.000 1.963 26 c CB 0.845 43.367 42.510 0.020 0.000 2.490 26 c HN 0.429 nan 8.230 nan 0.000 0.557 27 K N 1.701 122.087 120.400 -0.023 0.000 2.186 27 K HA 0.045 4.365 4.320 0.000 0.000 0.202 27 K C 0.442 177.014 176.600 -0.046 0.000 1.052 27 K CA 1.580 57.853 56.287 -0.024 0.000 0.965 27 K CB 0.165 32.654 32.500 -0.020 0.000 0.746 27 K HN 0.838 nan 8.250 nan 0.000 0.457 28 Q N -0.641 119.113 119.800 -0.078 0.000 2.372 28 Q HA 0.324 4.664 4.340 0.000 0.000 0.273 28 Q C -1.570 174.320 176.000 -0.184 0.000 1.078 28 Q CA -0.964 54.747 55.803 -0.154 0.000 0.806 28 Q CB 1.944 30.605 28.738 -0.127 0.000 1.332 28 Q HN 0.056 nan 8.270 nan 0.000 0.435 29 F N 0.718 120.274 119.950 -0.656 0.000 2.508 29 F HA 0.548 5.076 4.527 0.000 0.000 0.325 29 F C -0.816 174.624 175.800 -0.600 0.000 1.090 29 F CA -0.276 57.348 58.000 -0.626 0.000 0.945 29 F CB 2.025 40.564 39.000 -0.768 0.000 1.156 29 F HN 0.351 nan 8.300 nan 0.000 0.463 30 T N 4.893 118.886 114.554 -0.936 0.000 2.807 30 T HA 0.551 4.901 4.350 0.000 0.000 0.279 30 T C -1.123 173.053 174.700 -0.874 0.000 0.993 30 T CA -0.588 61.095 62.100 -0.696 0.000 0.970 30 T CB 1.620 70.207 68.868 -0.468 0.000 0.950 30 T HN 0.341 nan 8.240 nan 0.000 0.441 31 V N 4.739 124.261 119.914 -0.654 0.000 2.334 31 V HA 0.353 4.474 4.120 0.000 0.000 0.281 31 V C -0.305 175.464 176.094 -0.542 0.000 1.016 31 V CA -0.981 60.856 62.300 -0.771 0.000 0.832 31 V CB 1.021 32.036 31.823 -1.346 0.000 0.999 31 V HN 0.782 nan 8.190 nan 0.000 0.439 32 N N 4.926 123.365 118.700 -0.436 0.000 2.457 32 N HA 0.393 5.133 4.740 0.000 0.000 0.250 32 N C -0.631 174.730 175.510 -0.249 0.000 0.982 32 N CA -0.459 52.422 53.050 -0.281 0.000 0.941 32 N CB 2.415 40.771 38.487 -0.219 0.000 1.120 32 N HN 0.431 nan 8.380 nan 0.000 0.505 33 L N 1.261 122.375 121.223 -0.181 0.000 2.399 33 L HA 0.551 4.891 4.340 0.000 0.000 0.265 33 L C 0.157 177.033 176.870 0.010 0.000 1.089 33 L CA 0.182 54.975 54.840 -0.079 0.000 0.802 33 L CB 1.369 43.433 42.059 0.007 0.000 1.180 33 L HN 0.387 nan 8.230 nan 0.000 0.454 34 S N 0.245 115.992 115.700 0.078 0.000 2.588 34 S HA 0.387 4.858 4.470 0.000 0.000 0.269 34 S C -1.761 172.970 174.600 0.219 0.000 1.157 34 S CA -0.540 57.732 58.200 0.119 0.000 0.824 34 S CB 0.937 64.178 63.200 0.068 0.000 1.126 34 S HN 0.763 nan 8.310 nan 0.000 0.464 35 H N 2.339 121.480 119.070 0.119 0.000 2.569 35 H HA 0.354 4.910 4.556 0.000 0.000 0.247 35 H C -1.906 173.487 175.328 0.108 0.000 1.346 35 H CA -2.168 53.980 56.048 0.167 0.000 1.502 35 H CB 1.071 30.958 29.762 0.208 0.000 1.512 35 H HN 0.277 nan 8.280 nan 0.000 0.502 36 P HA -0.112 nan 4.420 nan 0.000 0.222 36 P C 1.018 178.445 177.300 0.212 0.000 1.142 36 P CA 0.909 64.113 63.100 0.173 0.000 0.788 36 P CB 0.473 32.223 31.700 0.083 0.000 0.767 37 G N 1.328 110.348 108.800 0.366 0.000 3.022 37 G HA2 0.045 4.005 3.960 0.000 0.000 0.157 37 G HA3 0.045 4.005 3.960 0.000 0.000 0.157 37 G C 0.620 175.608 174.900 0.148 0.000 1.691 37 G CA 0.030 45.268 45.100 0.231 0.000 1.079 37 G HN 0.375 nan 8.290 nan 0.000 0.549 38 N N -1.116 117.644 118.700 0.099 0.000 2.286 38 N HA 0.136 4.876 4.740 0.000 0.000 0.245 38 N C -0.342 175.161 175.510 -0.011 0.000 1.363 38 N CA -0.163 52.899 53.050 0.020 0.000 0.822 38 N CB 0.448 38.946 38.487 0.020 0.000 1.345 38 N HN 0.207 nan 8.380 nan 0.000 0.494 39 L N 1.494 122.714 121.223 -0.006 0.000 2.416 39 L HA 0.574 4.915 4.340 0.000 0.000 0.262 39 L C -2.049 174.746 176.870 -0.126 0.000 1.093 39 L CA -1.784 53.038 54.840 -0.031 0.000 0.801 39 L CB 1.072 43.133 42.059 0.004 0.000 1.191 39 L HN -0.098 nan 8.230 nan 0.000 0.459 40 P HA 0.106 nan 4.420 nan 0.000 0.278 40 P C -0.228 177.036 177.300 -0.061 0.000 1.266 40 P CA -0.636 62.416 63.100 -0.079 0.000 0.807 40 P CB 1.223 32.912 31.700 -0.018 0.000 1.094 41 K N 1.469 121.857 120.400 -0.019 0.000 2.103 41 K HA -0.214 4.106 4.320 0.000 0.000 0.207 41 K C 1.621 178.354 176.600 0.221 0.000 1.048 41 K CA 2.434 58.765 56.287 0.073 0.000 0.930 41 K CB -0.496 32.054 32.500 0.085 0.000 0.716 41 K HN 0.511 nan 8.250 nan 0.000 0.444 42 N N -0.944 117.866 118.700 0.182 0.000 2.457 42 N HA -0.096 4.644 4.740 0.000 0.000 0.180 42 N C 1.278 176.987 175.510 0.333 0.000 1.050 42 N CA 0.851 54.054 53.050 0.255 0.000 0.906 42 N CB 0.199 38.770 38.487 0.139 0.000 0.968 42 N HN -0.040 nan 8.380 nan 0.000 0.445 43 V N -0.610 119.423 119.914 0.197 0.000 2.436 43 V HA 0.173 4.293 4.120 0.000 0.000 0.240 43 V C 0.927 176.999 176.094 -0.038 0.000 1.040 43 V CA 0.917 63.297 62.300 0.133 0.000 1.052 43 V CB -0.207 31.645 31.823 0.048 0.000 0.707 43 V HN 0.347 nan 8.190 nan 0.000 0.469 44 M N 0.974 120.462 119.600 -0.186 0.000 3.402 44 M HA 0.540 5.020 4.480 0.000 0.000 0.372 44 M C 0.064 176.065 176.300 -0.499 0.000 1.610 44 M CA -0.345 54.714 55.300 -0.402 0.000 0.650 44 M CB 0.315 32.825 32.600 -0.150 0.000 1.421 44 M HN 0.185 nan 8.290 nan 0.000 0.493 45 G N 0.445 108.970 108.800 -0.458 0.000 2.476 45 G HA2 0.522 4.482 3.960 0.000 0.000 0.269 45 G HA3 0.522 4.482 3.960 0.000 0.000 0.269 45 G C -0.817 173.994 174.900 -0.149 0.000 1.195 45 G CA -0.246 44.792 45.100 -0.105 0.000 0.843 45 G HN 0.634 nan 8.290 nan 0.000 0.545 46 H N 0.172 119.423 119.070 0.303 0.000 2.865 46 H HA 0.396 4.952 4.556 0.000 0.000 0.372 46 H C -0.350 175.191 175.328 0.355 0.000 1.173 46 H CA -0.791 55.435 56.048 0.297 0.000 1.147 46 H CB 2.432 32.343 29.762 0.247 0.000 1.805 46 H HN 0.660 nan 8.280 nan 0.000 0.553 47 N N -0.092 118.921 118.700 0.522 0.000 2.701 47 N HA 0.241 4.981 4.740 0.000 0.000 0.290 47 N C -1.560 174.275 175.510 0.543 0.000 1.338 47 N CA -0.948 52.378 53.050 0.461 0.000 0.799 47 N CB 1.719 40.426 38.487 0.368 0.000 1.491 47 N HN 0.690 nan 8.380 nan 0.000 0.540 48 W N 0.600 122.011 121.300 0.185 0.000 2.587 48 W HA 0.644 5.304 4.660 0.000 0.000 0.324 48 W C -1.944 174.555 176.519 -0.032 0.000 1.008 48 W CA -0.555 56.811 57.345 0.034 0.000 1.265 48 W CB 1.095 30.489 29.460 -0.111 0.000 1.328 48 W HN 0.328 nan 8.180 nan 0.000 0.432 49 V N 7.552 127.126 119.914 -0.566 0.000 2.448 49 V HA 0.441 4.562 4.120 0.000 0.000 0.295 49 V C -0.742 174.627 176.094 -1.208 0.000 1.025 49 V CA -0.960 60.925 62.300 -0.691 0.000 0.859 49 V CB 1.342 32.779 31.823 -0.643 0.000 0.988 49 V HN 0.382 nan 8.190 nan 0.000 0.431 50 L N 5.172 125.894 121.223 -0.837 0.000 2.317 50 L HA 0.888 5.228 4.340 0.000 0.000 0.281 50 L C 0.180 176.888 176.870 -0.270 0.000 1.024 50 L CA 0.777 55.215 54.840 -0.671 0.000 0.810 50 L CB 1.787 43.470 42.059 -0.628 0.000 1.240 50 L HN 0.957 nan 8.230 nan 0.000 0.427 51 S N 0.900 116.607 115.700 0.012 0.000 2.752 51 S HA 0.693 5.163 4.470 0.000 0.000 0.284 51 S C -0.437 174.338 174.600 0.291 0.000 1.189 51 S CA -0.180 58.132 58.200 0.187 0.000 0.835 51 S CB 1.002 64.383 63.200 0.301 0.000 1.192 51 S HN 0.800 nan 8.310 nan 0.000 0.506 52 T N -1.298 113.388 114.554 0.221 0.000 2.882 52 T HA 0.651 5.001 4.350 0.000 0.000 0.287 52 T C 1.560 176.280 174.700 0.033 0.000 1.014 52 T CA -0.225 61.938 62.100 0.104 0.000 1.049 52 T CB 0.737 69.615 68.868 0.017 0.000 1.001 52 T HN 1.390 nan 8.240 nan 0.000 0.525 53 A N 1.283 124.069 122.820 -0.056 0.000 2.019 53 A HA 0.182 4.502 4.320 0.000 0.000 0.219 53 A C 2.527 180.071 177.584 -0.068 0.000 1.164 53 A CA 1.631 53.633 52.037 -0.057 0.000 0.644 53 A CB -1.369 17.581 19.000 -0.083 0.000 0.805 53 A HN 1.192 nan 8.150 nan 0.000 0.449 54 A N -0.391 122.392 122.820 -0.063 0.000 1.898 54 A HA -0.079 4.241 4.320 0.000 0.000 0.214 54 A C 1.695 179.251 177.584 -0.047 0.000 1.183 54 A CA 1.526 53.530 52.037 -0.055 0.000 0.622 54 A CB -0.303 18.667 19.000 -0.050 0.000 0.824 54 A HN 0.406 nan 8.150 nan 0.000 0.444 55 D N -0.832 119.555 120.400 -0.023 0.000 2.347 55 D HA -0.040 4.600 4.640 0.000 0.000 0.213 55 D C 1.738 178.009 176.300 -0.048 0.000 0.985 55 D CA 0.629 54.621 54.000 -0.012 0.000 0.879 55 D CB -0.132 40.689 40.800 0.034 0.000 0.919 55 D HN 0.537 nan 8.370 nan 0.000 0.526 56 M N 1.083 120.612 119.600 -0.119 0.000 2.106 56 M HA -0.308 4.172 4.480 0.000 0.000 0.259 56 M C 2.242 178.333 176.300 -0.349 0.000 1.068 56 M CA 1.699 56.780 55.300 -0.364 0.000 1.100 56 M CB -0.042 32.228 32.600 -0.549 0.000 1.351 56 M HN -0.057 nan 8.290 nan 0.000 0.404 57 Q N -0.624 119.050 119.800 -0.210 0.000 2.061 57 Q HA -0.136 4.205 4.340 0.000 0.000 0.204 57 Q C 1.883 177.817 176.000 -0.110 0.000 0.984 57 Q CA 2.050 57.760 55.803 -0.155 0.000 0.846 57 Q CB -1.033 27.642 28.738 -0.105 0.000 0.902 57 Q HN 0.571 nan 8.270 nan 0.000 0.421 58 G N 0.692 109.446 108.800 -0.076 0.000 2.394 58 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 58 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 58 G C 1.488 176.379 174.900 -0.016 0.000 1.165 58 G CA 0.725 45.803 45.100 -0.038 0.000 0.784 58 G HN 0.237 nan 8.290 nan 0.000 0.535 59 V N 0.778 120.692 119.914 -0.000 0.000 2.219 59 V HA -0.226 3.895 4.120 0.000 0.000 0.248 59 V C 3.032 179.164 176.094 0.064 0.000 1.053 59 V CA 1.811 64.152 62.300 0.067 0.000 1.009 59 V CB -0.744 31.195 31.823 0.192 0.000 0.636 59 V HN 0.225 nan 8.190 nan 0.000 0.445 60 V N -0.296 119.629 119.914 0.019 0.000 2.317 60 V HA -0.342 3.779 4.120 0.000 0.000 0.251 60 V C 2.528 178.624 176.094 0.005 0.000 1.065 60 V CA 2.787 65.094 62.300 0.012 0.000 1.049 60 V CB -0.984 30.767 31.823 -0.120 0.000 0.651 60 V HN 0.653 nan 8.190 nan 0.000 0.450 61 T N -0.684 113.860 114.554 -0.016 0.000 2.812 61 T HA -0.131 4.219 4.350 0.000 0.000 0.264 61 T C 1.557 176.260 174.700 0.005 0.000 1.042 61 T CA 1.532 63.625 62.100 -0.011 0.000 1.140 61 T CB -0.315 68.540 68.868 -0.022 0.000 0.870 61 T HN 0.512 nan 8.240 nan 0.000 0.445 62 D N 0.724 121.129 120.400 0.009 0.000 2.224 62 D HA 0.052 4.692 4.640 0.000 0.000 0.205 62 D C 2.202 178.519 176.300 0.027 0.000 0.965 62 D CA 0.727 54.735 54.000 0.013 0.000 0.852 62 D CB -0.602 40.203 40.800 0.009 0.000 0.947 62 D HN 0.457 nan 8.370 nan 0.000 0.494 63 G N 1.344 110.172 108.800 0.045 0.000 2.394 63 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 63 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 63 G C 1.609 176.584 174.900 0.124 0.000 1.165 63 G CA 0.852 46.000 45.100 0.079 0.000 0.784 63 G HN 0.367 nan 8.290 nan 0.000 0.535 64 M N 0.123 119.769 119.600 0.076 0.000 2.476 64 M HA 0.435 4.915 4.480 0.000 0.000 0.262 64 M C 2.345 178.711 176.300 0.110 0.000 1.079 64 M CA 1.509 56.851 55.300 0.070 0.000 1.104 64 M CB 0.040 32.611 32.600 -0.047 0.000 1.409 64 M HN 0.092 nan 8.290 nan 0.000 0.467 65 A N 0.109 122.966 122.820 0.062 0.000 2.016 65 A HA 0.064 4.385 4.320 0.000 0.000 0.217 65 A C 2.225 179.821 177.584 0.020 0.000 1.162 65 A CA 1.353 53.410 52.037 0.034 0.000 0.662 65 A CB -0.574 18.435 19.000 0.015 0.000 0.812 65 A HN 0.554 nan 8.150 nan 0.000 0.450 66 S N -1.025 114.688 115.700 0.022 0.000 2.453 66 S HA 0.364 4.834 4.470 0.000 0.000 0.231 66 S C 1.064 175.594 174.600 -0.117 0.000 1.005 66 S CA 0.835 59.016 58.200 -0.032 0.000 0.949 66 S CB -0.358 62.827 63.200 -0.025 0.000 0.774 66 S HN 1.683 nan 8.310 nan 0.000 0.510 67 G N 0.693 109.375 108.800 -0.197 0.000 2.692 67 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 67 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 67 G C 0.106 174.406 174.900 -0.999 0.000 1.243 67 G CA -0.258 44.542 45.100 -0.500 0.000 0.782 67 G HN 0.295 nan 8.290 nan 0.000 0.625 68 L N 0.529 120.979 121.223 -1.289 0.000 2.081 68 L HA -0.080 4.260 4.340 0.000 0.000 0.212 68 L C 2.699 179.307 176.870 -0.437 0.000 1.080 68 L CA 3.171 57.409 54.840 -1.003 0.000 0.754 68 L CB -0.350 41.450 42.059 -0.431 0.000 0.893 68 L HN 0.808 nan 8.230 nan 0.000 0.433 69 D N -0.910 119.302 120.400 -0.313 0.000 2.309 69 D HA -0.226 4.414 4.640 0.000 0.000 0.212 69 D C 0.995 177.219 176.300 -0.126 0.000 0.968 69 D CA 1.046 54.949 54.000 -0.162 0.000 0.882 69 D CB -0.217 40.510 40.800 -0.122 0.000 0.918 69 D HN 0.490 nan 8.370 nan 0.000 0.503 70 K N 0.434 120.728 120.400 -0.177 0.000 2.537 70 K HA 0.056 4.377 4.320 0.000 0.000 0.206 70 K C -0.479 176.075 176.600 -0.077 0.000 1.041 70 K CA -0.344 55.879 56.287 -0.107 0.000 1.090 70 K CB 0.832 33.268 32.500 -0.107 0.000 0.833 70 K HN -0.170 nan 8.250 nan 0.000 0.493 71 D N 0.674 121.027 120.400 -0.078 0.000 2.882 71 D HA -0.221 4.419 4.640 0.000 0.000 0.229 71 D C -0.807 175.567 176.300 0.124 0.000 1.167 71 D CA 1.031 55.061 54.000 0.050 0.000 0.759 71 D CB -1.394 39.484 40.800 0.129 0.000 1.088 71 D HN 0.395 nan 8.370 nan 0.000 0.425 72 Y N -1.958 118.318 120.300 -0.041 0.000 3.037 72 Y HA -0.248 4.302 4.550 0.001 0.000 0.204 72 Y C 0.485 176.368 175.900 -0.028 0.000 1.275 72 Y CA 0.589 58.648 58.100 -0.067 0.000 1.066 72 Y CB -1.089 37.297 38.460 -0.124 0.000 1.305 72 Y HN 0.356 nan 8.280 nan 0.000 0.499 73 L N 0.745 122.002 121.223 0.057 0.000 2.505 73 L HA 0.292 4.632 4.340 0.000 0.000 0.266 73 L C 0.015 176.867 176.870 -0.030 0.000 0.954 73 L CA -1.145 53.698 54.840 0.006 0.000 0.852 73 L CB 1.996 44.009 42.059 -0.076 0.000 1.282 73 L HN 0.156 nan 8.230 nan 0.000 0.403 74 K N 6.257 126.645 120.400 -0.020 0.000 2.453 74 K HA 0.113 4.433 4.320 0.000 0.000 0.280 74 K C -2.114 174.461 176.600 -0.042 0.000 1.045 74 K CA -0.751 55.522 56.287 -0.024 0.000 1.059 74 K CB 0.569 33.062 32.500 -0.012 0.000 0.901 74 K HN 0.201 nan 8.250 nan 0.000 0.475 75 P HA -0.026 nan 4.420 nan 0.000 0.271 75 P C -1.020 176.270 177.300 -0.018 0.000 1.226 75 P CA 0.315 63.398 63.100 -0.028 0.000 0.765 75 P CB 0.562 32.252 31.700 -0.017 0.000 0.835 76 D N -0.037 120.354 120.400 -0.015 0.000 2.739 76 D HA -0.123 4.517 4.640 0.000 0.000 0.240 76 D C -0.270 176.027 176.300 -0.005 0.000 1.114 76 D CA 1.099 55.098 54.000 -0.002 0.000 0.695 76 D CB -0.816 39.987 40.800 0.005 0.000 1.078 76 D HN 0.491 nan 8.370 nan 0.000 0.434 77 D N -0.402 119.987 120.400 -0.018 0.000 2.256 77 D HA 0.231 4.871 4.640 0.000 0.000 0.250 77 D C 1.263 177.563 176.300 0.001 0.000 1.093 77 D CA 0.032 54.025 54.000 -0.011 0.000 0.882 77 D CB 1.244 42.032 40.800 -0.022 0.000 1.185 77 D HN 0.094 nan 8.370 nan 0.000 0.437 78 S N 3.707 119.413 115.700 0.010 0.000 2.421 78 S HA -0.028 4.442 4.470 0.000 0.000 0.224 78 S C 1.629 176.243 174.600 0.023 0.000 1.035 78 S CA 0.033 58.244 58.200 0.017 0.000 0.953 78 S CB -0.002 63.209 63.200 0.017 0.000 0.810 78 S HN 0.514 nan 8.310 nan 0.000 0.497 79 R N 1.294 121.810 120.500 0.027 0.000 2.293 79 R HA 0.100 4.440 4.340 0.000 0.000 0.219 79 R C -0.164 176.165 176.300 0.049 0.000 1.091 79 R CA 0.405 56.530 56.100 0.041 0.000 1.004 79 R CB -0.604 29.721 30.300 0.043 0.000 0.865 79 R HN 0.253 nan 8.270 nan 0.000 0.469 80 V N 2.190 122.121 119.914 0.029 0.000 2.427 80 V HA 0.042 4.162 4.120 0.000 0.000 0.268 80 V C 1.511 177.598 176.094 -0.012 0.000 1.046 80 V CA 0.109 62.412 62.300 0.005 0.000 0.970 80 V CB 1.045 32.853 31.823 -0.025 0.000 1.001 80 V HN 0.198 nan 8.190 nan 0.000 0.476 81 I N 3.355 123.884 120.570 -0.068 0.000 2.500 81 I HA 0.208 4.378 4.170 0.000 0.000 0.252 81 I C 1.075 177.110 176.117 -0.137 0.000 1.142 81 I CA 1.092 62.318 61.300 -0.123 0.000 1.451 81 I CB 0.104 37.955 38.000 -0.249 0.000 1.093 81 I HN 0.729 nan 8.210 nan 0.000 0.430 82 A N 0.037 122.787 122.820 -0.116 0.000 2.601 82 A HA 0.696 5.016 4.320 0.000 0.000 0.291 82 A C -1.292 176.383 177.584 0.151 0.000 1.075 82 A CA -0.422 51.616 52.037 0.002 0.000 0.671 82 A CB 1.149 20.060 19.000 -0.149 0.000 1.277 82 A HN 0.496 nan 8.150 nan 0.000 0.417 83 H N -1.899 117.246 119.070 0.126 0.000 2.984 83 H HA 0.693 5.249 4.556 0.000 0.000 0.298 83 H C -0.451 174.991 175.328 0.190 0.000 1.378 83 H CA -0.131 56.013 56.048 0.159 0.000 1.241 83 H CB 0.614 30.406 29.762 0.051 0.000 1.894 83 H HN 1.107 nan 8.280 nan 0.000 0.511 84 T N -0.928 113.669 114.554 0.072 0.000 2.876 84 T HA 0.556 4.906 4.350 0.000 0.000 0.277 84 T C 0.025 174.800 174.700 0.125 0.000 0.997 84 T CA -1.213 60.889 62.100 0.002 0.000 0.966 84 T CB 1.481 70.424 68.868 0.125 0.000 1.312 84 T HN 0.656 nan 8.240 nan 0.000 0.598 85 K N -0.458 120.014 120.400 0.120 0.000 2.127 85 K HA 0.547 4.867 4.320 0.000 0.000 0.240 85 K C -0.695 176.037 176.600 0.221 0.000 1.024 85 K CA -0.869 55.525 56.287 0.179 0.000 0.918 85 K CB 0.399 32.969 32.500 0.117 0.000 1.108 85 K HN 0.322 nan 8.250 nan 0.000 0.485 86 L N 2.920 124.277 121.223 0.225 0.000 2.319 86 L HA 0.333 4.673 4.340 0.000 0.000 0.280 86 L C -0.524 176.479 176.870 0.221 0.000 1.099 86 L CA 0.183 55.184 54.840 0.269 0.000 0.828 86 L CB 0.146 42.374 42.059 0.282 0.000 1.150 86 L HN 0.469 nan 8.230 nan 0.000 0.442 87 I N 1.259 121.979 120.570 0.250 0.000 2.797 87 I HA 0.931 5.102 4.170 0.000 0.000 0.307 87 I C 0.206 176.410 176.117 0.144 0.000 1.033 87 I CA -0.680 60.732 61.300 0.187 0.000 1.071 87 I CB 1.990 40.105 38.000 0.193 0.000 1.255 87 I HN 0.589 nan 8.210 nan 0.000 0.445 88 G N 1.794 110.594 108.800 0.000 0.000 2.667 88 G HA2 0.524 4.484 3.960 0.000 0.000 0.310 88 G HA3 0.524 4.484 3.960 0.000 0.000 0.310 88 G C -0.548 174.103 174.900 -0.415 0.000 1.259 88 G CA -0.669 44.293 45.100 -0.230 0.000 1.019 88 G HN 0.923 nan 8.290 nan 0.000 0.496 89 S N -1.212 114.039 115.700 -0.748 0.000 2.558 89 S HA 0.401 4.871 4.470 0.000 0.000 0.288 89 S C 1.474 175.992 174.600 -0.136 0.000 1.318 89 S CA 0.730 58.652 58.200 -0.462 0.000 1.056 89 S CB 0.922 63.946 63.200 -0.293 0.000 0.853 89 S HN 2.484 nan 8.310 nan 0.000 0.505 90 G N 1.803 110.593 108.800 -0.017 0.000 2.336 90 G HA2 -0.244 3.717 3.960 0.000 0.000 0.233 90 G HA3 -0.244 3.717 3.960 0.000 0.000 0.233 90 G C -0.183 174.733 174.900 0.026 0.000 1.053 90 G CA 0.171 45.278 45.100 0.011 0.000 0.625 90 G HN 0.834 nan 8.290 nan 0.000 0.511 91 E N 1.058 121.275 120.200 0.028 0.000 2.349 91 E HA 0.592 4.942 4.350 0.000 0.000 0.265 91 E C 0.046 176.689 176.600 0.072 0.000 1.064 91 E CA -0.013 56.413 56.400 0.044 0.000 0.886 91 E CB 0.806 30.531 29.700 0.042 0.000 1.036 91 E HN 0.389 nan 8.360 nan 0.000 0.413 92 K N 1.305 121.735 120.400 0.050 0.000 2.385 92 K HA 0.487 4.807 4.320 0.000 0.000 0.248 92 K C -1.174 175.443 176.600 0.029 0.000 0.955 92 K CA -0.861 55.450 56.287 0.040 0.000 0.816 92 K CB 1.874 34.381 32.500 0.011 0.000 1.250 92 K HN 0.375 nan 8.250 nan 0.000 0.434 93 D N -0.419 119.989 120.400 0.013 0.000 2.623 93 D HA 0.411 5.051 4.640 0.000 0.000 0.241 93 D C -1.670 174.597 176.300 -0.056 0.000 1.241 93 D CA -0.223 53.774 54.000 -0.005 0.000 0.788 93 D CB 2.128 42.947 40.800 0.032 0.000 1.413 93 D HN 0.375 nan 8.370 nan 0.000 0.429 94 S N 0.165 115.821 115.700 -0.074 0.000 2.546 94 S HA 0.707 5.178 4.470 0.000 0.000 0.274 94 S C -1.582 172.952 174.600 -0.110 0.000 1.121 94 S CA -0.716 57.410 58.200 -0.125 0.000 0.887 94 S CB 1.977 65.100 63.200 -0.128 0.000 1.094 94 S HN 0.376 nan 8.310 nan 0.000 0.474 95 V N 2.540 122.372 119.914 -0.137 0.000 2.623 95 V HA 0.650 4.770 4.120 0.000 0.000 0.304 95 V C -0.910 175.162 176.094 -0.036 0.000 1.054 95 V CA -0.019 62.248 62.300 -0.054 0.000 0.882 95 V CB 1.997 33.827 31.823 0.012 0.000 1.002 95 V HN 0.956 nan 8.190 nan 0.000 0.424 96 T N 7.935 122.485 114.554 -0.006 0.000 2.823 96 T HA 0.758 5.109 4.350 0.000 0.000 0.279 96 T C -0.814 173.958 174.700 0.121 0.000 0.998 96 T CA -0.096 61.976 62.100 -0.047 0.000 0.994 96 T CB 0.897 69.709 68.868 -0.094 0.000 0.960 96 T HN 0.645 nan 8.240 nan 0.000 0.448 97 F N -0.311 119.652 119.950 0.021 0.000 2.629 97 F HA 0.692 5.220 4.527 0.000 0.000 0.316 97 F C -0.733 175.096 175.800 0.048 0.000 1.081 97 F CA -1.465 56.562 58.000 0.044 0.000 0.954 97 F CB 0.924 39.969 39.000 0.074 0.000 1.337 97 F HN 0.208 nan 8.300 nan 0.000 0.474 98 D N 1.454 121.974 120.400 0.200 0.000 2.304 98 D HA 0.200 4.840 4.640 0.000 0.000 0.250 98 D C 1.133 177.533 176.300 0.166 0.000 1.107 98 D CA -0.141 53.917 54.000 0.098 0.000 0.885 98 D CB 2.387 43.242 40.800 0.093 0.000 1.192 98 D HN 0.486 nan 8.370 nan 0.000 0.436 99 V N 2.256 122.200 119.914 0.051 0.000 2.913 99 V HA -0.210 3.910 4.120 0.000 0.000 0.260 99 V C 2.251 178.398 176.094 0.089 0.000 1.098 99 V CA 1.675 64.016 62.300 0.068 0.000 1.121 99 V CB -0.573 31.247 31.823 -0.006 0.000 0.714 99 V HN 0.566 nan 8.190 nan 0.000 0.487 100 S N 0.362 116.110 115.700 0.079 0.000 2.419 100 S HA -0.172 4.298 4.470 0.000 0.000 0.233 100 S C 1.721 176.370 174.600 0.080 0.000 1.016 100 S CA 0.780 59.021 58.200 0.069 0.000 0.974 100 S CB -0.341 62.892 63.200 0.056 0.000 0.786 100 S HN 0.538 nan 8.310 nan 0.000 0.492 101 K N 1.299 121.761 120.400 0.104 0.000 2.504 101 K HA 0.259 4.579 4.320 0.000 0.000 0.195 101 K C 0.427 177.056 176.600 0.049 0.000 1.036 101 K CA 0.199 56.532 56.287 0.077 0.000 0.984 101 K CB -0.554 31.988 32.500 0.071 0.000 0.788 101 K HN 0.480 nan 8.250 nan 0.000 0.488 102 L N 1.458 122.713 121.223 0.053 0.000 2.334 102 L HA 0.383 4.724 4.340 0.000 0.000 0.273 102 L C -0.010 176.945 176.870 0.142 0.000 1.013 102 L CA -1.004 53.858 54.840 0.038 0.000 0.816 102 L CB 1.699 43.706 42.059 -0.087 0.000 1.278 102 L HN -0.036 nan 8.230 nan 0.000 0.431 103 K N 0.348 120.908 120.400 0.267 0.000 2.385 103 K HA 0.500 4.821 4.320 0.000 0.000 0.248 103 K C -0.938 175.769 176.600 0.177 0.000 0.955 103 K CA -0.913 55.480 56.287 0.177 0.000 0.816 103 K CB 2.480 35.058 32.500 0.130 0.000 1.250 103 K HN 0.444 nan 8.250 nan 0.000 0.434 104 E N 0.107 120.370 120.200 0.105 0.000 2.392 104 E HA 0.155 4.505 4.350 0.000 0.000 0.264 104 E C 0.566 177.194 176.600 0.047 0.000 1.024 104 E CA 1.378 57.824 56.400 0.077 0.000 0.903 104 E CB 0.369 30.100 29.700 0.051 0.000 0.963 104 E HN 0.862 nan 8.360 nan 0.000 0.432 105 G N 3.596 112.414 108.800 0.030 0.000 2.268 105 G HA2 -0.315 3.645 3.960 0.000 0.000 0.240 105 G HA3 -0.315 3.645 3.960 0.000 0.000 0.240 105 G C 0.286 175.162 174.900 -0.040 0.000 1.010 105 G CA 0.353 45.453 45.100 -0.001 0.000 0.618 105 G HN 0.596 nan 8.290 nan 0.000 0.516 106 E N 0.760 120.922 120.200 -0.064 0.000 2.313 106 E HA 0.518 4.868 4.350 0.000 0.000 0.272 106 E C -0.079 176.274 176.600 -0.412 0.000 1.038 106 E CA -0.518 55.742 56.400 -0.232 0.000 0.863 106 E CB 0.550 30.092 29.700 -0.264 0.000 1.060 106 E HN 0.312 nan 8.360 nan 0.000 0.402 107 Q N 3.658 123.166 119.800 -0.486 0.000 2.348 107 Q HA 0.215 4.555 4.340 0.000 0.000 0.265 107 Q C -1.732 173.977 176.000 -0.484 0.000 0.998 107 Q CA -0.572 55.004 55.803 -0.378 0.000 0.831 107 Q CB 0.662 29.295 28.738 -0.175 0.000 1.251 107 Q HN 0.486 nan 8.270 nan 0.000 0.456 108 Y N 1.986 122.301 120.300 0.026 0.000 2.496 108 Y HA 0.540 5.090 4.550 0.000 0.000 0.331 108 Y C 0.152 176.078 175.900 0.042 0.000 1.140 108 Y CA -1.062 57.058 58.100 0.035 0.000 1.166 108 Y CB 1.478 39.958 38.460 0.034 0.000 1.249 108 Y HN 0.432 nan 8.280 nan 0.000 0.479 109 M N 3.555 123.290 119.600 0.225 0.000 2.259 109 M HA 0.302 4.782 4.480 0.000 0.000 0.304 109 M C -1.169 175.272 176.300 0.235 0.000 1.019 109 M CA -1.026 54.374 55.300 0.167 0.000 0.922 109 M CB 1.103 33.794 32.600 0.153 0.000 1.600 109 M HN 0.640 nan 8.290 nan 0.000 0.433 110 F N 2.803 122.736 119.950 -0.029 0.000 2.379 110 F HA 0.925 5.453 4.527 0.000 0.000 0.332 110 F C -0.802 174.864 175.800 -0.224 0.000 1.096 110 F CA -0.951 56.724 58.000 -0.541 0.000 1.105 110 F CB 0.601 39.190 39.000 -0.684 0.000 1.189 110 F HN 0.518 nan 8.300 nan 0.000 0.515 111 F N 0.459 120.395 119.950 -0.022 0.000 3.052 111 F HA 0.599 5.127 4.527 0.000 0.000 0.323 111 F C -1.509 174.495 175.800 0.340 0.000 1.178 111 F CA -2.060 56.082 58.000 0.237 0.000 0.892 111 F CB 0.514 39.569 39.000 0.092 0.000 1.416 111 F HN 0.836 nan 8.300 nan 0.000 0.488 112 C N 0.951 120.593 119.300 0.570 0.000 2.455 112 C HA 0.698 5.158 4.460 0.000 0.000 0.320 112 C C 1.012 176.246 174.990 0.407 0.000 1.226 112 C CA 0.581 59.873 59.018 0.457 0.000 1.569 112 C CB 0.996 28.978 27.740 0.403 0.000 2.200 112 C HN 1.061 nan 8.230 nan 0.000 0.491 113 T N 1.565 116.309 114.554 0.317 0.000 3.069 113 T HA 0.176 4.527 4.350 0.000 0.000 0.252 113 T C 0.306 175.016 174.700 0.017 0.000 1.053 113 T CA -0.146 62.083 62.100 0.215 0.000 0.964 113 T CB -0.302 68.699 68.868 0.221 0.000 1.005 113 T HN 0.642 nan 8.240 nan 0.000 0.532 114 F N 4.409 124.229 119.950 -0.218 0.000 2.602 114 F HA 0.297 4.824 4.527 0.000 0.000 0.385 114 F C -2.331 173.075 175.800 -0.657 0.000 1.063 114 F CA -2.723 54.870 58.000 -0.679 0.000 1.233 114 F CB 0.122 38.648 39.000 -0.790 0.000 1.067 114 F HN -0.046 nan 8.300 nan 0.000 0.564 115 P HA 0.011 nan 4.420 nan 0.000 0.257 115 P C 0.580 177.953 177.300 0.121 0.000 1.144 115 P CA 2.036 64.994 63.100 -0.237 0.000 0.761 115 P CB -0.032 31.477 31.700 -0.318 0.000 0.734 116 G N 2.589 111.455 108.800 0.111 0.000 2.220 116 G HA2 -0.369 3.591 3.960 0.000 0.000 0.269 116 G HA3 -0.369 3.591 3.960 0.000 0.000 0.269 116 G C 1.091 176.136 174.900 0.242 0.000 0.977 116 G CA 0.446 45.644 45.100 0.163 0.000 0.634 116 G HN 0.709 nan 8.290 nan 0.000 0.539 117 H N 0.842 119.959 119.070 0.078 0.000 2.491 117 H HA -0.015 4.541 4.556 0.000 0.000 0.290 117 H C 2.795 178.132 175.328 0.015 0.000 1.050 117 H CA 1.225 57.292 56.048 0.032 0.000 1.309 117 H CB 0.128 29.923 29.762 0.054 0.000 1.392 117 H HN 0.676 nan 8.280 nan 0.000 0.554 118 S N 0.595 116.400 115.700 0.175 0.000 2.555 118 S HA 0.032 4.502 4.470 0.000 0.000 0.230 118 S C 2.202 176.826 174.600 0.040 0.000 0.978 118 S CA 0.389 58.661 58.200 0.121 0.000 0.934 118 S CB 0.040 63.290 63.200 0.084 0.000 0.766 118 S HN 0.409 nan 8.310 nan 0.000 0.533 119 A N 1.496 124.332 122.820 0.028 0.000 1.969 119 A HA 0.256 4.576 4.320 0.000 0.000 0.218 119 A C 2.105 179.680 177.584 -0.015 0.000 1.169 119 A CA 1.236 53.271 52.037 -0.003 0.000 0.635 119 A CB -0.351 18.648 19.000 -0.002 0.000 0.810 119 A HN 0.594 nan 8.150 nan 0.000 0.445 120 L N -2.887 118.321 121.223 -0.026 0.000 2.806 120 L HA 0.273 4.613 4.340 0.000 0.000 0.242 120 L C 1.310 178.155 176.870 -0.041 0.000 1.068 120 L CA 0.450 55.265 54.840 -0.042 0.000 0.923 120 L CB 0.149 42.161 42.059 -0.078 0.000 1.364 120 L HN 0.222 nan 8.230 nan 0.000 0.511 121 A N 2.455 125.227 122.820 -0.080 0.000 3.056 121 A HA 0.376 4.696 4.320 0.000 0.000 0.274 121 A C -0.011 177.706 177.584 0.223 0.000 1.661 121 A CA 0.045 51.966 52.037 -0.192 0.000 1.363 121 A CB -0.917 17.740 19.000 -0.572 0.000 1.139 121 A HN 0.390 nan 8.150 nan 0.000 0.598 122 K N -0.161 120.387 120.400 0.248 0.000 2.555 122 K HA 0.845 5.166 4.320 0.000 0.000 0.279 122 K C -0.145 176.312 176.600 -0.238 0.000 0.986 122 K CA -0.542 55.820 56.287 0.126 0.000 0.880 122 K CB 1.513 34.042 32.500 0.050 0.000 1.474 122 K HN 0.529 nan 8.250 nan 0.000 0.433 123 G N 0.041 108.388 108.800 -0.754 0.000 2.606 123 G HA2 0.591 4.551 3.960 0.000 0.000 0.300 123 G HA3 0.591 4.551 3.960 0.000 0.000 0.300 123 G C -1.526 172.980 174.900 -0.656 0.000 1.360 123 G CA -0.758 43.700 45.100 -1.071 0.000 0.783 123 G HN 0.601 nan 8.290 nan 0.000 0.484 124 T N -0.485 113.893 114.554 -0.293 0.000 2.912 124 T HA 0.715 5.065 4.350 0.000 0.000 0.288 124 T C -0.895 173.939 174.700 0.224 0.000 1.030 124 T CA -0.483 61.616 62.100 -0.001 0.000 1.020 124 T CB 2.091 70.978 68.868 0.031 0.000 1.056 124 T HN 0.708 nan 8.240 nan 0.000 0.480 125 L N 2.192 123.570 121.223 0.258 0.000 2.438 125 L HA 0.698 5.038 4.340 0.000 0.000 0.270 125 L C -1.022 176.005 176.870 0.262 0.000 0.972 125 L CA -0.209 54.810 54.840 0.299 0.000 0.831 125 L CB 1.851 44.117 42.059 0.344 0.000 1.273 125 L HN 0.955 nan 8.230 nan 0.000 0.405 126 T N 2.432 117.087 114.554 0.168 0.000 2.916 126 T HA 0.466 4.816 4.350 0.000 0.000 0.298 126 T C -0.984 173.767 174.700 0.085 0.000 1.031 126 T CA -0.644 61.549 62.100 0.155 0.000 0.993 126 T CB 1.803 70.732 68.868 0.101 0.000 1.045 126 T HN 0.417 nan 8.240 nan 0.000 0.454 127 L N 2.896 124.183 121.223 0.107 0.000 2.315 127 L HA 0.543 4.883 4.340 0.000 0.000 0.283 127 L C -0.142 176.752 176.870 0.039 0.000 1.089 127 L CA 0.229 55.098 54.840 0.049 0.000 0.833 127 L CB -0.435 41.672 42.059 0.081 0.000 1.170 127 L HN 0.668 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.408 120.400 0.013 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.296 56.287 0.015 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543