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 2tsa_1_D 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 0.000 177.535 177.584 -0.082 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 E N -0.748 119.417 120.200 -0.058 0.000 3.039 2 E HA -0.178 4.181 4.350 0.014 0.000 0.242 2 E C -0.220 176.329 176.600 -0.085 0.000 1.271 2 E CA 0.828 57.186 56.400 -0.070 0.000 1.756 2 E CB -1.126 28.515 29.700 -0.098 0.000 2.024 2 E HN 1.313 nan 8.360 nan 0.000 0.580 3 c N 2.243 120.743 118.600 -0.166 0.000 2.534 3 c HA 0.622 5.201 4.570 0.014 0.000 0.435 3 c C 0.121 173.754 174.090 -0.762 0.000 1.329 3 c CA 0.407 56.578 56.329 -0.263 0.000 1.675 3 c CB -2.011 40.399 42.510 -0.168 0.000 2.384 3 c HN 0.452 nan 8.230 nan 0.000 0.605 4 S N -0.593 114.643 115.700 -0.774 0.000 2.588 4 S HA 0.806 5.284 4.470 0.014 0.000 0.269 4 S C -1.463 172.793 174.600 -0.573 0.000 1.157 4 S CA -0.576 57.084 58.200 -0.899 0.000 0.824 4 S CB 1.771 64.657 63.200 -0.522 0.000 1.126 4 S HN 0.378 nan 8.310 nan 0.000 0.464 5 V N 0.698 120.321 119.914 -0.486 0.000 3.048 5 V HA 0.655 4.783 4.120 0.014 0.000 0.303 5 V C -2.165 173.762 176.094 -0.279 0.000 1.214 5 V CA -0.565 61.586 62.300 -0.249 0.000 0.984 5 V CB 2.349 34.125 31.823 -0.077 0.000 1.054 5 V HN 1.076 nan 8.190 nan 0.000 0.430 6 D N 4.710 124.991 120.400 -0.199 0.000 2.381 6 D HA 0.555 5.204 4.640 0.014 0.000 0.235 6 D C -0.589 175.615 176.300 -0.159 0.000 1.068 6 D CA 0.181 54.075 54.000 -0.177 0.000 0.832 6 D CB 1.739 42.468 40.800 -0.118 0.000 1.101 6 D HN 0.637 nan 8.370 nan 0.000 0.515 7 I N 1.440 121.889 120.570 -0.202 0.000 2.608 7 I HA 0.359 4.537 4.170 0.014 0.000 0.295 7 I C -1.258 174.820 176.117 -0.066 0.000 1.049 7 I CA -0.625 60.576 61.300 -0.166 0.000 1.063 7 I CB 1.403 39.208 38.000 -0.326 0.000 1.248 7 I HN 0.200 nan 8.210 nan 0.000 0.424 8 Q N 5.138 124.954 119.800 0.026 0.000 2.309 8 Q HA 0.589 4.938 4.340 0.014 0.000 0.264 8 Q C -0.558 175.549 176.000 0.178 0.000 1.008 8 Q CA -0.931 54.925 55.803 0.090 0.000 0.853 8 Q CB 2.361 31.145 28.738 0.077 0.000 1.314 8 Q HN 0.827 nan 8.270 nan 0.000 0.448 9 G N 1.774 110.660 108.800 0.143 0.000 2.574 9 G HA2 0.302 4.271 3.960 0.014 0.000 0.306 9 G HA3 0.302 4.271 3.960 0.014 0.000 0.306 9 G C -0.424 174.389 174.900 -0.146 0.000 1.334 9 G CA -0.587 44.476 45.100 -0.061 0.000 0.954 9 G HN 0.765 nan 8.290 nan 0.000 0.500 10 N N 0.931 119.579 118.700 -0.086 0.000 2.431 10 N HA 0.163 4.911 4.740 0.014 0.000 0.289 10 N C -0.491 175.096 175.510 0.129 0.000 1.277 10 N CA -0.747 52.324 53.050 0.035 0.000 0.972 10 N CB 1.365 39.876 38.487 0.040 0.000 1.143 10 N HN 0.106 nan 8.380 nan 0.000 0.578 11 D N -0.918 119.565 120.400 0.137 0.000 2.349 11 D HA 0.003 4.651 4.640 0.014 0.000 0.224 11 D C 0.249 176.566 176.300 0.028 0.000 1.029 11 D CA 0.762 54.836 54.000 0.124 0.000 0.879 11 D CB 0.067 40.929 40.800 0.104 0.000 0.906 11 D HN 0.480 nan 8.370 nan 0.000 0.528 12 Q N -0.655 119.145 119.800 0.000 0.000 2.189 12 Q HA 0.317 4.666 4.340 0.014 0.000 0.221 12 Q C 0.547 176.481 176.000 -0.111 0.000 0.848 12 Q CA -0.107 55.666 55.803 -0.049 0.000 1.007 12 Q CB 0.204 28.923 28.738 -0.032 0.000 1.116 12 Q HN 0.069 nan 8.270 nan 0.000 0.481 13 M N -0.932 118.586 119.600 -0.136 0.000 2.872 13 M HA -0.322 4.166 4.480 0.014 0.000 0.183 13 M C -0.823 175.272 176.300 -0.341 0.000 0.631 13 M CA 1.044 56.185 55.300 -0.264 0.000 0.672 13 M CB -1.458 30.934 32.600 -0.346 0.000 2.432 13 M HN 0.265 nan 8.290 nan 0.000 0.376 14 Q N -0.030 119.616 119.800 -0.257 0.000 2.271 14 Q HA 0.623 4.972 4.340 0.014 0.000 0.258 14 Q C -0.461 175.458 176.000 -0.135 0.000 0.936 14 Q CA -0.652 55.033 55.803 -0.195 0.000 0.909 14 Q CB 1.260 29.957 28.738 -0.069 0.000 1.253 14 Q HN 0.061 nan 8.270 nan 0.000 0.440 15 F N 2.021 121.964 119.950 -0.012 0.000 2.380 15 F HA 0.072 4.610 4.527 0.018 0.000 0.325 15 F C 1.564 177.410 175.800 0.076 0.000 1.136 15 F CA -1.017 57.020 58.000 0.061 0.000 1.171 15 F CB 0.555 39.718 39.000 0.272 0.000 1.230 15 F HN 0.603 nan 8.300 nan 0.000 0.554 16 N N -0.788 118.086 118.700 0.290 0.000 2.461 16 N HA -0.057 4.692 4.740 0.014 0.000 0.188 16 N C 0.138 175.752 175.510 0.172 0.000 1.134 16 N CA 0.392 53.544 53.050 0.171 0.000 0.878 16 N CB 0.018 38.567 38.487 0.105 0.000 0.972 16 N HN 0.491 nan 8.380 nan 0.000 0.456 17 T N -0.537 114.169 114.554 0.253 0.000 2.903 17 T HA 0.342 4.701 4.350 0.014 0.000 0.299 17 T C -0.245 174.701 174.700 0.410 0.000 1.093 17 T CA -0.825 61.428 62.100 0.255 0.000 1.002 17 T CB 1.026 70.008 68.868 0.189 0.000 1.127 17 T HN 0.095 nan 8.240 nan 0.000 0.488 18 N N 1.407 120.293 118.700 0.311 0.000 2.282 18 N HA 0.313 5.061 4.740 0.014 0.000 0.185 18 N C 0.109 175.807 175.510 0.312 0.000 1.099 18 N CA -0.170 53.039 53.050 0.266 0.000 0.878 18 N CB 0.993 39.557 38.487 0.127 0.000 0.993 18 N HN 0.627 nan 8.380 nan 0.000 0.481 19 A N 0.872 123.901 122.820 0.349 0.000 2.475 19 A HA 0.759 5.087 4.320 0.014 0.000 0.301 19 A C -1.194 176.572 177.584 0.303 0.000 1.059 19 A CA -0.561 51.673 52.037 0.328 0.000 0.710 19 A CB 1.547 20.658 19.000 0.185 0.000 1.288 19 A HN 0.071 nan 8.150 nan 0.000 0.408 20 I N 1.946 122.691 120.570 0.292 0.000 2.468 20 I HA 0.300 4.478 4.170 0.014 0.000 0.285 20 I C -0.463 175.696 176.117 0.069 0.000 1.039 20 I CA -0.347 61.042 61.300 0.148 0.000 1.074 20 I CB 2.439 40.499 38.000 0.100 0.000 1.228 20 I HN 0.631 nan 8.210 nan 0.000 0.436 21 T N 5.284 119.855 114.554 0.029 0.000 2.806 21 T HA 0.399 4.758 4.350 0.014 0.000 0.290 21 T C -0.087 174.540 174.700 -0.122 0.000 0.966 21 T CA -0.494 61.602 62.100 -0.006 0.000 1.060 21 T CB 1.934 70.818 68.868 0.028 0.000 0.927 21 T HN 0.178 nan 8.240 nan 0.000 0.485 22 V N 3.562 123.368 119.914 -0.180 0.000 2.293 22 V HA 0.193 4.322 4.120 0.014 0.000 0.275 22 V C 0.062 176.093 176.094 -0.105 0.000 1.021 22 V CA -0.912 61.192 62.300 -0.326 0.000 0.815 22 V CB 1.182 32.669 31.823 -0.561 0.000 1.025 22 V HN 0.871 nan 8.190 nan 0.000 0.448 23 D N 3.773 124.160 120.400 -0.021 0.000 2.450 23 D HA 0.001 4.649 4.640 0.014 0.000 0.247 23 D C 1.224 177.530 176.300 0.009 0.000 1.162 23 D CA 0.142 54.149 54.000 0.012 0.000 0.879 23 D CB 1.230 42.051 40.800 0.035 0.000 1.163 23 D HN 0.461 nan 8.370 nan 0.000 0.472 24 K N 1.607 122.012 120.400 0.009 0.000 2.366 24 K HA -0.143 4.185 4.320 0.014 0.000 0.202 24 K C 1.309 177.915 176.600 0.011 0.000 1.045 24 K CA 1.466 57.759 56.287 0.011 0.000 0.934 24 K CB 0.049 32.559 32.500 0.017 0.000 0.746 24 K HN 0.318 nan 8.250 nan 0.000 0.470 25 S N -0.838 114.869 115.700 0.012 0.000 2.528 25 S HA 0.068 4.547 4.470 0.014 0.000 0.219 25 S C 0.542 175.145 174.600 0.005 0.000 0.985 25 S CA -0.060 58.145 58.200 0.008 0.000 0.914 25 S CB -0.253 62.952 63.200 0.008 0.000 0.776 25 S HN 0.241 nan 8.310 nan 0.000 0.526 26 c N 2.697 121.304 118.600 0.011 0.000 2.593 26 c HA 0.355 4.934 4.570 0.014 0.000 0.409 26 c C 1.761 175.844 174.090 -0.012 0.000 1.304 26 c CA -0.427 55.905 56.329 0.006 0.000 2.007 26 c CB 0.664 43.204 42.510 0.051 0.000 2.614 26 c HN 0.387 nan 8.230 nan 0.000 0.585 27 K N 0.398 120.782 120.400 -0.028 0.000 2.128 27 K HA 0.072 4.401 4.320 0.014 0.000 0.202 27 K C 0.866 177.436 176.600 -0.050 0.000 1.050 27 K CA 1.294 57.563 56.287 -0.029 0.000 0.966 27 K CB 0.138 32.620 32.500 -0.029 0.000 0.759 27 K HN 0.695 nan 8.250 nan 0.000 0.454 28 Q N -1.258 118.492 119.800 -0.083 0.000 2.416 28 Q HA 0.356 4.704 4.340 0.014 0.000 0.279 28 Q C -1.307 174.574 176.000 -0.199 0.000 1.101 28 Q CA -0.861 54.854 55.803 -0.147 0.000 0.830 28 Q CB 2.059 30.716 28.738 -0.135 0.000 1.402 28 Q HN 0.004 nan 8.270 nan 0.000 0.445 29 F N -0.047 119.558 119.950 -0.575 0.000 2.578 29 F HA 0.486 5.016 4.527 0.005 0.000 0.311 29 F C -1.097 174.359 175.800 -0.574 0.000 1.094 29 F CA -0.236 57.395 58.000 -0.614 0.000 0.923 29 F CB 2.330 40.852 39.000 -0.796 0.000 1.230 29 F HN 0.326 nan 8.300 nan 0.000 0.450 30 T N 4.630 118.663 114.554 -0.868 0.000 2.848 30 T HA 0.608 4.966 4.350 0.014 0.000 0.285 30 T C -1.342 172.985 174.700 -0.621 0.000 0.995 30 T CA -0.575 61.200 62.100 -0.542 0.000 0.970 30 T CB 1.743 70.363 68.868 -0.412 0.000 0.976 30 T HN 0.356 nan 8.240 nan 0.000 0.441 31 V N 4.169 123.816 119.914 -0.445 0.000 2.459 31 V HA 0.497 4.625 4.120 0.014 0.000 0.295 31 V C -0.531 175.304 176.094 -0.433 0.000 1.029 31 V CA -0.971 60.980 62.300 -0.583 0.000 0.874 31 V CB 1.820 32.976 31.823 -1.112 0.000 0.985 31 V HN 0.780 nan 8.190 nan 0.000 0.438 32 N N 4.271 122.750 118.700 -0.369 0.000 2.518 32 N HA 0.444 5.192 4.740 0.014 0.000 0.254 32 N C -1.020 174.359 175.510 -0.219 0.000 0.979 32 N CA -0.363 52.543 53.050 -0.241 0.000 0.930 32 N CB 2.241 40.613 38.487 -0.191 0.000 1.152 32 N HN 0.511 nan 8.380 nan 0.000 0.505 33 L N 2.132 123.257 121.223 -0.164 0.000 2.295 33 L HA 0.518 4.866 4.340 0.014 0.000 0.285 33 L C 0.214 177.088 176.870 0.006 0.000 1.035 33 L CA -0.135 54.650 54.840 -0.092 0.000 0.806 33 L CB 1.073 43.113 42.059 -0.031 0.000 1.214 33 L HN 0.546 nan 8.230 nan 0.000 0.426 34 S N 2.417 118.145 115.700 0.046 0.000 2.634 34 S HA 0.515 4.994 4.470 0.014 0.000 0.296 34 S C -0.894 173.833 174.600 0.211 0.000 1.104 34 S CA -0.633 57.630 58.200 0.104 0.000 0.920 34 S CB 1.258 64.495 63.200 0.061 0.000 1.111 34 S HN 0.814 nan 8.310 nan 0.000 0.493 35 H N 1.630 120.770 119.070 0.117 0.000 2.716 35 H HA 0.441 5.006 4.556 0.014 0.000 0.260 35 H C -2.757 172.635 175.328 0.106 0.000 1.280 35 H CA -2.223 53.922 56.048 0.162 0.000 1.506 35 H CB 1.136 30.996 29.762 0.163 0.000 1.514 35 H HN 0.472 nan 8.280 nan 0.000 0.502 36 P HA 0.303 nan 4.420 nan 0.000 0.276 36 P C 0.102 177.574 177.300 0.287 0.000 1.253 36 P CA 0.461 63.696 63.100 0.225 0.000 0.766 36 P CB 1.478 33.262 31.700 0.139 0.000 0.845 37 G N 2.988 111.890 108.800 0.170 0.000 2.356 37 G HA2 -0.056 3.913 3.960 0.014 0.000 0.300 37 G HA3 -0.056 3.913 3.960 0.014 0.000 0.300 37 G C -0.165 174.740 174.900 0.008 0.000 1.331 37 G CA -0.568 44.603 45.100 0.118 0.000 0.905 37 G HN 0.381 nan 8.290 nan 0.000 0.587 38 N N -0.833 117.867 118.700 -0.001 0.000 2.220 38 N HA 0.132 4.881 4.740 0.014 0.000 0.195 38 N C 0.582 176.055 175.510 -0.062 0.000 1.123 38 N CA 0.036 53.066 53.050 -0.034 0.000 0.874 38 N CB 0.681 39.163 38.487 -0.009 0.000 0.995 38 N HN 0.339 nan 8.380 nan 0.000 0.498 39 L N 3.310 124.494 121.223 -0.065 0.000 2.380 39 L HA 0.255 4.604 4.340 0.014 0.000 0.273 39 L C -1.915 174.856 176.870 -0.165 0.000 1.138 39 L CA -1.388 53.408 54.840 -0.074 0.000 0.832 39 L CB 0.807 42.852 42.059 -0.023 0.000 1.124 39 L HN -0.103 nan 8.230 nan 0.000 0.454 40 P HA 0.071 nan 4.420 nan 0.000 0.276 40 P C -0.047 177.197 177.300 -0.094 0.000 1.261 40 P CA -0.661 62.376 63.100 -0.106 0.000 0.800 40 P CB 1.092 32.767 31.700 -0.041 0.000 1.066 41 K N 1.641 122.009 120.400 -0.053 0.000 2.020 41 K HA -0.214 4.114 4.320 0.014 0.000 0.212 41 K C 1.738 178.409 176.600 0.119 0.000 1.050 41 K CA 2.212 58.508 56.287 0.015 0.000 0.929 41 K CB -0.565 31.969 32.500 0.058 0.000 0.714 41 K HN 0.481 nan 8.250 nan 0.000 0.443 42 N N 0.231 119.021 118.700 0.150 0.000 2.364 42 N HA -0.126 4.623 4.740 0.014 0.000 0.183 42 N C 1.467 177.174 175.510 0.328 0.000 1.022 42 N CA 1.386 54.589 53.050 0.255 0.000 0.883 42 N CB 0.060 38.637 38.487 0.150 0.000 0.965 42 N HN 0.147 nan 8.380 nan 0.000 0.438 43 V N -0.437 119.574 119.914 0.161 0.000 3.212 43 V HA 0.205 4.333 4.120 0.014 0.000 0.244 43 V C 0.975 177.031 176.094 -0.064 0.000 1.151 43 V CA 0.611 62.996 62.300 0.142 0.000 1.119 43 V CB 0.042 31.906 31.823 0.068 0.000 0.838 43 V HN 0.268 nan 8.190 nan 0.000 0.470 44 M N 0.685 120.116 119.600 -0.282 0.000 4.045 44 M HA 0.523 5.012 4.480 0.014 0.000 0.498 44 M C 0.217 176.188 176.300 -0.549 0.000 1.896 44 M CA -0.246 54.810 55.300 -0.406 0.000 0.626 44 M CB 0.360 32.875 32.600 -0.141 0.000 1.458 44 M HN 0.136 nan 8.290 nan 0.000 0.556 45 G N 0.349 108.713 108.800 -0.727 0.000 2.594 45 G HA2 0.438 4.407 3.960 0.014 0.000 0.243 45 G HA3 0.438 4.407 3.960 0.014 0.000 0.243 45 G C -0.961 173.790 174.900 -0.248 0.000 1.229 45 G CA -0.085 44.849 45.100 -0.275 0.000 0.843 45 G HN 0.603 nan 8.290 nan 0.000 0.578 46 H N 0.326 119.512 119.070 0.194 0.000 2.759 46 H HA 0.334 4.899 4.556 0.015 0.000 0.354 46 H C -0.262 175.258 175.328 0.320 0.000 1.074 46 H CA -0.859 55.330 56.048 0.234 0.000 1.226 46 H CB 2.141 32.024 29.762 0.202 0.000 1.648 46 H HN 0.682 nan 8.280 nan 0.000 0.529 47 N N 0.786 119.787 118.700 0.502 0.000 2.577 47 N HA 0.262 5.011 4.740 0.014 0.000 0.285 47 N C -1.325 174.498 175.510 0.521 0.000 1.309 47 N CA -0.987 52.324 53.050 0.434 0.000 0.798 47 N CB 1.857 40.551 38.487 0.344 0.000 1.463 47 N HN 0.631 nan 8.380 nan 0.000 0.518 48 W N 0.936 122.341 121.300 0.175 0.000 2.499 48 W HA 0.656 5.319 4.660 0.006 0.000 0.320 48 W C -1.949 174.556 176.519 -0.024 0.000 1.010 48 W CA -0.523 56.852 57.345 0.050 0.000 1.267 48 W CB 1.001 30.369 29.460 -0.153 0.000 1.316 48 W HN 0.331 nan 8.180 nan 0.000 0.431 49 V N 7.166 126.772 119.914 -0.514 0.000 2.628 49 V HA 0.555 4.683 4.120 0.014 0.000 0.306 49 V C -0.918 174.482 176.094 -1.157 0.000 1.045 49 V CA -1.066 60.830 62.300 -0.674 0.000 0.905 49 V CB 1.662 33.087 31.823 -0.663 0.000 0.997 49 V HN 0.439 nan 8.190 nan 0.000 0.436 50 L N 4.063 124.809 121.223 -0.794 0.000 2.365 50 L HA 0.925 5.273 4.340 0.014 0.000 0.273 50 L C -0.140 176.587 176.870 -0.238 0.000 1.000 50 L CA 0.462 54.924 54.840 -0.629 0.000 0.819 50 L CB 2.087 43.740 42.059 -0.676 0.000 1.284 50 L HN 0.937 nan 8.230 nan 0.000 0.418 51 S N 0.579 116.296 115.700 0.028 0.000 2.643 51 S HA 0.657 5.136 4.470 0.014 0.000 0.270 51 S C -0.558 174.212 174.600 0.283 0.000 1.166 51 S CA -0.260 58.043 58.200 0.172 0.000 0.815 51 S CB 1.053 64.403 63.200 0.249 0.000 1.139 51 S HN 0.856 nan 8.310 nan 0.000 0.472 52 T N -0.825 113.866 114.554 0.228 0.000 2.918 52 T HA 0.587 4.945 4.350 0.014 0.000 0.302 52 T C 1.682 176.395 174.700 0.021 0.000 1.045 52 T CA -0.212 61.931 62.100 0.072 0.000 1.114 52 T CB 0.686 69.547 68.868 -0.011 0.000 0.965 52 T HN 1.400 nan 8.240 nan 0.000 0.540 53 A N 2.555 125.342 122.820 -0.055 0.000 1.927 53 A HA -0.015 4.313 4.320 0.014 0.000 0.220 53 A C 2.664 180.208 177.584 -0.067 0.000 1.185 53 A CA 2.205 54.206 52.037 -0.060 0.000 0.639 53 A CB -1.561 17.388 19.000 -0.085 0.000 0.820 53 A HN 1.331 nan 8.150 nan 0.000 0.451 54 A N -0.623 122.160 122.820 -0.062 0.000 1.940 54 A HA -0.179 4.149 4.320 0.014 0.000 0.219 54 A C 1.699 179.259 177.584 -0.040 0.000 1.176 54 A CA 1.919 53.925 52.037 -0.052 0.000 0.631 54 A CB -0.421 18.552 19.000 -0.045 0.000 0.814 54 A HN 0.473 nan 8.150 nan 0.000 0.446 55 D N -1.348 119.042 120.400 -0.016 0.000 2.354 55 D HA 0.021 4.669 4.640 0.014 0.000 0.209 55 D C 1.740 178.034 176.300 -0.010 0.000 1.015 55 D CA 0.636 54.638 54.000 0.002 0.000 0.867 55 D CB -0.141 40.684 40.800 0.041 0.000 0.933 55 D HN 0.578 nan 8.370 nan 0.000 0.520 56 M N 0.639 120.207 119.600 -0.054 0.000 2.163 56 M HA -0.343 4.146 4.480 0.014 0.000 0.258 56 M C 2.150 178.289 176.300 -0.268 0.000 1.071 56 M CA 1.817 56.988 55.300 -0.216 0.000 1.093 56 M CB -0.011 32.362 32.600 -0.379 0.000 1.285 56 M HN -0.199 nan 8.290 nan 0.000 0.420 57 Q N 0.258 119.930 119.800 -0.214 0.000 2.156 57 Q HA -0.155 4.193 4.340 0.014 0.000 0.211 57 Q C 1.885 177.820 176.000 -0.109 0.000 0.995 57 Q CA 2.629 58.331 55.803 -0.168 0.000 0.877 57 Q CB -1.200 27.466 28.738 -0.120 0.000 0.920 57 Q HN 0.744 nan 8.270 nan 0.000 0.416 58 G N -1.142 107.616 108.800 -0.070 0.000 2.403 58 G HA2 -0.133 3.836 3.960 0.014 0.000 0.216 58 G HA3 -0.133 3.836 3.960 0.014 0.000 0.216 58 G C 1.490 176.383 174.900 -0.011 0.000 1.154 58 G CA 0.732 45.812 45.100 -0.034 0.000 0.784 58 G HN 0.306 nan 8.290 nan 0.000 0.538 59 V N 0.598 120.517 119.914 0.008 0.000 2.343 59 V HA -0.178 3.951 4.120 0.014 0.000 0.247 59 V C 3.022 179.162 176.094 0.076 0.000 1.051 59 V CA 1.499 63.846 62.300 0.079 0.000 1.036 59 V CB -0.281 31.674 31.823 0.221 0.000 0.654 59 V HN 0.246 nan 8.190 nan 0.000 0.451 60 V N -0.361 119.557 119.914 0.007 0.000 2.295 60 V HA -0.271 3.858 4.120 0.014 0.000 0.246 60 V C 2.543 178.629 176.094 -0.013 0.000 1.049 60 V CA 2.665 64.960 62.300 -0.008 0.000 1.024 60 V CB -0.908 30.835 31.823 -0.134 0.000 0.648 60 V HN 0.608 nan 8.190 nan 0.000 0.447 61 T N -0.513 114.023 114.554 -0.030 0.000 2.701 61 T HA -0.179 4.179 4.350 0.014 0.000 0.263 61 T C 1.683 176.380 174.700 -0.005 0.000 1.040 61 T CA 1.669 63.754 62.100 -0.026 0.000 1.147 61 T CB -0.383 68.466 68.868 -0.032 0.000 0.865 61 T HN 0.432 nan 8.240 nan 0.000 0.426 62 D N 0.684 121.087 120.400 0.005 0.000 2.218 62 D HA -0.005 4.643 4.640 0.014 0.000 0.204 62 D C 2.261 178.581 176.300 0.033 0.000 0.976 62 D CA 0.955 54.964 54.000 0.015 0.000 0.853 62 D CB -0.572 40.236 40.800 0.013 0.000 0.939 62 D HN 0.488 nan 8.370 nan 0.000 0.481 63 G N 0.385 109.216 108.800 0.051 0.000 2.430 63 G HA2 -0.179 3.790 3.960 0.014 0.000 0.216 63 G HA3 -0.179 3.790 3.960 0.014 0.000 0.216 63 G C 1.526 176.510 174.900 0.141 0.000 1.146 63 G CA 0.214 45.370 45.100 0.093 0.000 0.793 63 G HN 0.185 nan 8.290 nan 0.000 0.537 64 M N 1.031 120.664 119.600 0.055 0.000 2.159 64 M HA 0.024 4.513 4.480 0.014 0.000 0.263 64 M C 2.458 178.813 176.300 0.090 0.000 1.063 64 M CA 1.592 56.891 55.300 -0.001 0.000 1.110 64 M CB -0.021 32.535 32.600 -0.074 0.000 1.374 64 M HN 0.266 nan 8.290 nan 0.000 0.411 65 A N -1.159 121.696 122.820 0.059 0.000 2.238 65 A HA 0.056 4.385 4.320 0.014 0.000 0.208 65 A C 1.818 179.427 177.584 0.043 0.000 1.177 65 A CA 0.922 52.985 52.037 0.044 0.000 0.804 65 A CB -0.373 18.637 19.000 0.016 0.000 0.823 65 A HN 0.540 nan 8.150 nan 0.000 0.482 66 S N -0.824 114.915 115.700 0.065 0.000 2.486 66 S HA 0.421 4.900 4.470 0.014 0.000 0.220 66 S C 1.040 175.577 174.600 -0.105 0.000 1.011 66 S CA 0.666 58.861 58.200 -0.008 0.000 0.921 66 S CB -0.059 63.138 63.200 -0.005 0.000 0.785 66 S HN 1.641 nan 8.310 nan 0.000 0.517 67 G N 0.884 109.574 108.800 -0.184 0.000 2.712 67 G HA2 -0.171 3.798 3.960 0.014 0.000 0.686 67 G HA3 -0.171 3.798 3.960 0.014 0.000 0.686 67 G C 0.198 174.544 174.900 -0.923 0.000 1.321 67 G CA -0.310 44.520 45.100 -0.450 0.000 0.813 67 G HN 0.237 nan 8.290 nan 0.000 0.599 68 L N 0.539 121.193 121.223 -0.949 0.000 2.043 68 L HA -0.093 4.256 4.340 0.014 0.000 0.212 68 L C 2.922 179.600 176.870 -0.320 0.000 1.075 68 L CA 2.812 57.245 54.840 -0.680 0.000 0.752 68 L CB -0.233 41.665 42.059 -0.268 0.000 0.891 68 L HN 0.872 nan 8.230 nan 0.000 0.432 69 D N -1.260 119.007 120.400 -0.220 0.000 2.351 69 D HA -0.233 4.416 4.640 0.014 0.000 0.216 69 D C 1.523 177.762 176.300 -0.102 0.000 0.968 69 D CA 0.950 54.880 54.000 -0.117 0.000 0.899 69 D CB -0.069 40.682 40.800 -0.082 0.000 0.907 69 D HN 0.202 nan 8.370 nan 0.000 0.514 70 K N 0.196 120.501 120.400 -0.159 0.000 2.373 70 K HA 0.067 4.395 4.320 0.014 0.000 0.202 70 K C -0.355 176.194 176.600 -0.086 0.000 1.025 70 K CA -0.225 56.000 56.287 -0.105 0.000 1.115 70 K CB 0.263 32.699 32.500 -0.107 0.000 0.858 70 K HN -0.093 nan 8.250 nan 0.000 0.525 71 D N 0.199 120.537 120.400 -0.103 0.000 2.772 71 D HA -0.235 4.414 4.640 0.014 0.000 0.233 71 D C -0.851 175.517 176.300 0.114 0.000 1.143 71 D CA 0.572 54.586 54.000 0.025 0.000 0.700 71 D CB -1.303 39.555 40.800 0.098 0.000 1.076 71 D HN 0.288 nan 8.370 nan 0.000 0.430 72 Y N -2.294 118.008 120.300 0.004 0.000 3.225 72 Y HA -0.264 4.294 4.550 0.013 0.000 0.211 72 Y C 0.590 176.480 175.900 -0.016 0.000 1.223 72 Y CA 0.679 58.764 58.100 -0.025 0.000 1.284 72 Y CB -1.455 36.979 38.460 -0.043 0.000 1.367 72 Y HN 0.379 nan 8.280 nan 0.000 0.566 73 L N -0.241 121.019 121.223 0.061 0.000 2.422 73 L HA 0.393 4.742 4.340 0.014 0.000 0.264 73 L C 0.086 176.939 176.870 -0.028 0.000 0.984 73 L CA -1.208 53.628 54.840 -0.007 0.000 0.819 73 L CB 2.229 44.203 42.059 -0.141 0.000 1.330 73 L HN 0.006 nan 8.230 nan 0.000 0.410 74 K N 3.428 123.816 120.400 -0.020 0.000 2.368 74 K HA 0.267 4.596 4.320 0.014 0.000 0.282 74 K C -2.282 174.301 176.600 -0.028 0.000 1.035 74 K CA -1.324 54.953 56.287 -0.016 0.000 0.973 74 K CB 0.826 33.325 32.500 -0.002 0.000 0.957 74 K HN 0.153 nan 8.250 nan 0.000 0.474 75 P HA 0.031 nan 4.420 nan 0.000 0.267 75 P C -1.024 176.276 177.300 -0.000 0.000 1.209 75 P CA 0.429 63.522 63.100 -0.011 0.000 0.763 75 P CB 0.379 32.077 31.700 -0.004 0.000 0.816 76 D N 0.148 120.553 120.400 0.009 0.000 2.746 76 D HA -0.171 4.478 4.640 0.014 0.000 0.236 76 D C -0.254 176.055 176.300 0.015 0.000 1.129 76 D CA 0.892 54.904 54.000 0.021 0.000 0.691 76 D CB -1.184 39.629 40.800 0.022 0.000 1.077 76 D HN 0.358 nan 8.370 nan 0.000 0.432 77 D N -0.341 120.061 120.400 0.004 0.000 2.348 77 D HA 0.079 4.728 4.640 0.014 0.000 0.259 77 D C 1.164 177.476 176.300 0.020 0.000 1.296 77 D CA 0.612 54.616 54.000 0.007 0.000 0.931 77 D CB 0.423 41.220 40.800 -0.004 0.000 1.067 77 D HN 0.240 nan 8.370 nan 0.000 0.503 78 S N 3.686 119.400 115.700 0.024 0.000 2.488 78 S HA -0.209 4.269 4.470 0.014 0.000 0.246 78 S C 1.488 176.108 174.600 0.034 0.000 0.992 78 S CA 0.714 58.932 58.200 0.030 0.000 0.963 78 S CB -0.088 63.128 63.200 0.027 0.000 0.754 78 S HN 0.525 nan 8.310 nan 0.000 0.519 79 R N 0.378 120.899 120.500 0.035 0.000 2.297 79 R HA 0.271 4.620 4.340 0.014 0.000 0.197 79 R C -0.372 175.957 176.300 0.049 0.000 0.943 79 R CA 0.042 56.170 56.100 0.047 0.000 1.038 79 R CB 0.092 30.422 30.300 0.051 0.000 0.957 79 R HN 0.262 nan 8.270 nan 0.000 0.484 80 V N 1.964 121.897 119.914 0.032 0.000 2.372 80 V HA 0.059 4.187 4.120 0.014 0.000 0.261 80 V C 1.378 177.472 176.094 -0.001 0.000 1.055 80 V CA 0.045 62.352 62.300 0.011 0.000 0.930 80 V CB 0.914 32.737 31.823 -0.001 0.000 1.031 80 V HN 0.200 nan 8.190 nan 0.000 0.479 81 I N 4.016 124.549 120.570 -0.061 0.000 2.252 81 I HA 0.058 4.237 4.170 0.014 0.000 0.245 81 I C 1.137 177.159 176.117 -0.158 0.000 1.102 81 I CA 1.591 62.819 61.300 -0.120 0.000 1.385 81 I CB 0.075 37.944 38.000 -0.219 0.000 1.064 81 I HN 0.733 nan 8.210 nan 0.000 0.414 82 A N -0.887 121.827 122.820 -0.177 0.000 2.586 82 A HA 0.691 5.020 4.320 0.014 0.000 0.291 82 A C -1.450 176.177 177.584 0.072 0.000 1.062 82 A CA -0.508 51.477 52.037 -0.086 0.000 0.666 82 A CB 0.881 19.697 19.000 -0.306 0.000 1.281 82 A HN 0.456 nan 8.150 nan 0.000 0.421 83 H N -1.963 117.147 119.070 0.066 0.000 3.060 83 H HA 0.719 5.284 4.556 0.014 0.000 0.330 83 H C -0.026 175.406 175.328 0.174 0.000 1.305 83 H CA -0.189 55.937 56.048 0.129 0.000 1.209 83 H CB 0.601 30.386 29.762 0.038 0.000 1.913 83 H HN 1.016 nan 8.280 nan 0.000 0.534 84 T N -0.800 113.923 114.554 0.281 0.000 3.133 84 T HA 0.428 4.786 4.350 0.014 0.000 0.329 84 T C 0.249 175.107 174.700 0.263 0.000 1.248 84 T CA -0.756 61.446 62.100 0.170 0.000 0.933 84 T CB 0.689 69.668 68.868 0.186 0.000 1.943 84 T HN 0.623 nan 8.240 nan 0.000 0.572 85 K N -0.828 119.698 120.400 0.211 0.000 2.245 85 K HA 0.641 4.969 4.320 0.014 0.000 0.234 85 K C -1.121 175.619 176.600 0.233 0.000 1.021 85 K CA -0.976 55.440 56.287 0.214 0.000 0.898 85 K CB 1.293 33.877 32.500 0.140 0.000 1.163 85 K HN 0.410 nan 8.250 nan 0.000 0.459 86 L N 3.104 124.459 121.223 0.219 0.000 2.292 86 L HA 0.466 4.815 4.340 0.014 0.000 0.284 86 L C -0.721 176.269 176.870 0.200 0.000 1.065 86 L CA 0.018 55.009 54.840 0.252 0.000 0.806 86 L CB 0.538 42.767 42.059 0.285 0.000 1.175 86 L HN 0.499 nan 8.230 nan 0.000 0.431 87 I N 1.259 121.959 120.570 0.217 0.000 2.934 87 I HA 0.965 5.144 4.170 0.014 0.000 0.306 87 I C -0.025 176.190 176.117 0.163 0.000 1.110 87 I CA -0.675 60.725 61.300 0.166 0.000 1.019 87 I CB 2.049 40.154 38.000 0.176 0.000 1.227 87 I HN 0.601 nan 8.210 nan 0.000 0.434 88 G N 1.318 110.135 108.800 0.028 0.000 3.016 88 G HA2 0.513 4.482 3.960 0.014 0.000 0.270 88 G HA3 0.513 4.482 3.960 0.014 0.000 0.270 88 G C -0.607 174.005 174.900 -0.480 0.000 1.352 88 G CA -0.556 44.425 45.100 -0.198 0.000 1.060 88 G HN 0.980 nan 8.290 nan 0.000 0.538 89 S N -1.106 114.120 115.700 -0.789 0.000 2.810 89 S HA 0.304 4.783 4.470 0.014 0.000 0.329 89 S C 1.552 176.024 174.600 -0.212 0.000 1.231 89 S CA 0.829 58.685 58.200 -0.574 0.000 1.042 89 S CB 0.238 63.253 63.200 -0.309 0.000 0.756 89 S HN 2.593 nan 8.310 nan 0.000 0.504 90 G N 2.237 110.986 108.800 -0.086 0.000 2.245 90 G HA2 -0.268 3.700 3.960 0.014 0.000 0.264 90 G HA3 -0.268 3.700 3.960 0.014 0.000 0.264 90 G C -0.118 174.787 174.900 0.008 0.000 0.985 90 G CA 0.504 45.594 45.100 -0.016 0.000 0.625 90 G HN 0.844 nan 8.290 nan 0.000 0.536 91 E N 0.305 120.515 120.200 0.016 0.000 2.292 91 E HA 0.692 5.050 4.350 0.014 0.000 0.258 91 E C 0.051 176.692 176.600 0.067 0.000 1.115 91 E CA -0.649 55.772 56.400 0.036 0.000 0.929 91 E CB 0.778 30.499 29.700 0.036 0.000 1.161 91 E HN 0.202 nan 8.360 nan 0.000 0.453 92 K N 1.113 121.544 120.400 0.051 0.000 2.477 92 K HA 0.563 4.892 4.320 0.014 0.000 0.255 92 K C -1.393 175.228 176.600 0.036 0.000 0.952 92 K CA -0.869 55.444 56.287 0.044 0.000 0.826 92 K CB 2.111 34.619 32.500 0.014 0.000 1.331 92 K HN 0.476 nan 8.250 nan 0.000 0.437 93 D N -0.516 119.898 120.400 0.024 0.000 2.717 93 D HA 0.413 5.061 4.640 0.014 0.000 0.223 93 D C -1.395 174.887 176.300 -0.030 0.000 1.240 93 D CA -0.109 53.899 54.000 0.013 0.000 0.801 93 D CB 1.761 42.592 40.800 0.051 0.000 1.556 93 D HN 0.404 nan 8.370 nan 0.000 0.462 94 S N 0.492 116.161 115.700 -0.051 0.000 2.600 94 S HA 0.844 5.322 4.470 0.014 0.000 0.300 94 S C -1.363 173.189 174.600 -0.079 0.000 1.087 94 S CA -0.780 57.361 58.200 -0.098 0.000 0.965 94 S CB 1.993 65.127 63.200 -0.110 0.000 1.089 94 S HN 0.470 nan 8.310 nan 0.000 0.496 95 V N 1.223 121.080 119.914 -0.096 0.000 3.012 95 V HA 0.759 4.887 4.120 0.014 0.000 0.307 95 V C -1.464 174.630 176.094 0.000 0.000 1.166 95 V CA -0.134 62.148 62.300 -0.030 0.000 0.974 95 V CB 2.357 34.193 31.823 0.022 0.000 1.040 95 V HN 0.905 nan 8.190 nan 0.000 0.428 96 T N 6.979 121.558 114.554 0.042 0.000 2.848 96 T HA 0.781 5.139 4.350 0.014 0.000 0.285 96 T C -0.993 173.808 174.700 0.168 0.000 0.995 96 T CA -0.114 62.000 62.100 0.022 0.000 0.970 96 T CB 0.986 69.813 68.868 -0.068 0.000 0.976 96 T HN 0.790 nan 8.240 nan 0.000 0.441 97 F N -0.453 119.509 119.950 0.020 0.000 2.620 97 F HA 0.761 5.298 4.527 0.017 0.000 0.320 97 F C -0.695 175.130 175.800 0.041 0.000 1.069 97 F CA -1.636 56.385 58.000 0.035 0.000 0.953 97 F CB 0.601 39.638 39.000 0.062 0.000 1.322 97 F HN 0.189 nan 8.300 nan 0.000 0.479 98 D N 1.297 121.789 120.400 0.153 0.000 2.351 98 D HA 0.205 4.853 4.640 0.014 0.000 0.251 98 D C 1.134 177.502 176.300 0.112 0.000 1.137 98 D CA -0.207 53.833 54.000 0.065 0.000 0.879 98 D CB 2.006 42.854 40.800 0.079 0.000 1.181 98 D HN 0.465 nan 8.370 nan 0.000 0.448 99 V N 2.030 121.948 119.914 0.007 0.000 3.078 99 V HA -0.184 3.944 4.120 0.014 0.000 0.265 99 V C 2.114 178.239 176.094 0.052 0.000 1.122 99 V CA 1.766 64.078 62.300 0.020 0.000 1.141 99 V CB -0.651 31.154 31.823 -0.031 0.000 0.735 99 V HN 0.599 nan 8.190 nan 0.000 0.498 100 S N -0.859 114.875 115.700 0.055 0.000 2.561 100 S HA -0.029 4.450 4.470 0.014 0.000 0.225 100 S C 1.747 176.386 174.600 0.065 0.000 0.977 100 S CA 0.230 58.461 58.200 0.053 0.000 0.926 100 S CB -0.177 63.050 63.200 0.043 0.000 0.769 100 S HN 0.455 nan 8.310 nan 0.000 0.533 101 K N 1.128 121.580 120.400 0.086 0.000 2.217 101 K HA 0.233 4.562 4.320 0.014 0.000 0.202 101 K C 0.616 177.240 176.600 0.040 0.000 1.051 101 K CA 0.294 56.624 56.287 0.072 0.000 0.952 101 K CB -0.375 32.182 32.500 0.095 0.000 0.736 101 K HN 0.487 nan 8.250 nan 0.000 0.453 102 L N 2.185 123.420 121.223 0.019 0.000 2.312 102 L HA 0.265 4.613 4.340 0.014 0.000 0.281 102 L C 0.237 177.176 176.870 0.115 0.000 1.070 102 L CA -0.706 54.121 54.840 -0.020 0.000 0.805 102 L CB 1.008 42.979 42.059 -0.148 0.000 1.174 102 L HN -0.016 nan 8.230 nan 0.000 0.434 103 K N 2.406 122.952 120.400 0.243 0.000 2.267 103 K HA 0.494 4.822 4.320 0.014 0.000 0.246 103 K C -0.796 175.927 176.600 0.206 0.000 0.954 103 K CA -0.842 55.554 56.287 0.180 0.000 0.824 103 K CB 2.226 34.813 32.500 0.145 0.000 1.167 103 K HN 0.623 nan 8.250 nan 0.000 0.431 104 E N 1.078 121.353 120.200 0.125 0.000 2.248 104 E HA 0.390 4.749 4.350 0.014 0.000 0.272 104 E C 0.111 176.746 176.600 0.058 0.000 1.008 104 E CA -0.648 55.815 56.400 0.104 0.000 0.856 104 E CB 1.298 31.043 29.700 0.076 0.000 1.120 104 E HN 0.945 nan 8.360 nan 0.000 0.397 105 G N 1.532 110.348 108.800 0.027 0.000 2.131 105 G HA2 -0.250 3.719 3.960 0.014 0.000 0.201 105 G HA3 -0.250 3.719 3.960 0.014 0.000 0.201 105 G C -0.255 174.614 174.900 -0.052 0.000 1.000 105 G CA 0.255 45.352 45.100 -0.007 0.000 0.680 105 G HN 0.630 nan 8.290 nan 0.000 0.514 106 E N -0.235 119.902 120.200 -0.104 0.000 2.292 106 E HA 0.532 4.891 4.350 0.014 0.000 0.272 106 E C -0.540 175.768 176.600 -0.487 0.000 0.881 106 E CA -0.764 55.458 56.400 -0.297 0.000 0.754 106 E CB 1.175 30.663 29.700 -0.354 0.000 1.201 106 E HN 0.070 nan 8.360 nan 0.000 0.425 107 Q N 3.006 122.531 119.800 -0.458 0.000 2.257 107 Q HA 0.271 4.620 4.340 0.014 0.000 0.255 107 Q C -1.562 174.117 176.000 -0.534 0.000 0.920 107 Q CA -0.380 55.209 55.803 -0.357 0.000 0.927 107 Q CB 0.857 29.494 28.738 -0.167 0.000 1.229 107 Q HN 0.525 nan 8.270 nan 0.000 0.433 108 Y N 1.682 122.004 120.300 0.036 0.000 2.509 108 Y HA 0.513 5.072 4.550 0.015 0.000 0.341 108 Y C 0.289 176.224 175.900 0.058 0.000 1.038 108 Y CA -0.810 57.318 58.100 0.046 0.000 1.089 108 Y CB 1.617 40.110 38.460 0.055 0.000 1.241 108 Y HN 0.407 nan 8.280 nan 0.000 0.468 109 M N 3.564 123.300 119.600 0.226 0.000 2.464 109 M HA 0.419 4.908 4.480 0.014 0.000 0.308 109 M C -1.221 175.202 176.300 0.204 0.000 1.127 109 M CA -0.860 54.536 55.300 0.160 0.000 0.913 109 M CB 1.879 34.554 32.600 0.126 0.000 1.689 109 M HN 0.651 nan 8.290 nan 0.000 0.445 110 F N 1.573 121.555 119.950 0.053 0.000 2.522 110 F HA 0.970 5.505 4.527 0.013 0.000 0.324 110 F C -1.186 174.652 175.800 0.063 0.000 1.077 110 F CA -1.179 56.584 58.000 -0.394 0.000 0.944 110 F CB 1.308 39.797 39.000 -0.851 0.000 1.175 110 F HN 0.527 nan 8.300 nan 0.000 0.468 111 F N 0.319 120.290 119.950 0.034 0.000 2.807 111 F HA 0.529 5.064 4.527 0.014 0.000 0.316 111 F C -1.506 174.480 175.800 0.311 0.000 1.162 111 F CA -1.983 56.150 58.000 0.220 0.000 0.910 111 F CB 0.276 39.285 39.000 0.015 0.000 1.314 111 F HN 0.860 nan 8.300 nan 0.000 0.454 112 C N 1.666 121.267 119.300 0.502 0.000 2.330 112 C HA 0.627 5.095 4.460 0.014 0.000 0.344 112 C C 1.450 176.668 174.990 0.381 0.000 1.273 112 C CA 0.635 59.897 59.018 0.407 0.000 1.879 112 C CB 0.433 28.362 27.740 0.315 0.000 2.376 112 C HN 1.062 nan 8.230 nan 0.000 0.534 113 T N 2.368 117.115 114.554 0.321 0.000 3.144 113 T HA 0.156 4.514 4.350 0.014 0.000 0.249 113 T C 0.211 174.945 174.700 0.057 0.000 1.089 113 T CA -0.213 62.031 62.100 0.241 0.000 0.989 113 T CB -0.413 68.599 68.868 0.240 0.000 0.992 113 T HN 0.650 nan 8.240 nan 0.000 0.540 114 F N 3.448 123.319 119.950 -0.132 0.000 2.572 114 F HA 0.329 4.864 4.527 0.013 0.000 0.370 114 F C -2.257 173.213 175.800 -0.550 0.000 1.103 114 F CA -2.380 55.318 58.000 -0.504 0.000 1.286 114 F CB 0.377 39.031 39.000 -0.577 0.000 1.105 114 F HN -0.038 nan 8.300 nan 0.000 0.583 115 P HA 0.023 nan 4.420 nan 0.000 0.252 115 P C 0.423 177.661 177.300 -0.104 0.000 1.147 115 P CA 2.045 64.809 63.100 -0.559 0.000 0.779 115 P CB -0.085 31.169 31.700 -0.743 0.000 0.733 116 G N 2.764 111.557 108.800 -0.013 0.000 2.234 116 G HA2 -0.332 3.637 3.960 0.014 0.000 0.260 116 G HA3 -0.332 3.637 3.960 0.014 0.000 0.260 116 G C 0.949 175.973 174.900 0.207 0.000 0.987 116 G CA 0.549 45.711 45.100 0.103 0.000 0.625 116 G HN 0.707 nan 8.290 nan 0.000 0.532 117 H N 0.759 119.876 119.070 0.079 0.000 2.415 117 H HA 0.121 4.685 4.556 0.014 0.000 0.297 117 H C 2.803 178.122 175.328 -0.015 0.000 1.048 117 H CA 0.762 56.839 56.048 0.049 0.000 1.365 117 H CB -0.147 29.661 29.762 0.076 0.000 1.421 117 H HN 0.443 nan 8.280 nan 0.000 0.533 118 S N 1.543 117.315 115.700 0.119 0.000 2.444 118 S HA -0.274 4.204 4.470 0.014 0.000 0.244 118 S C 2.360 176.939 174.600 -0.035 0.000 1.025 118 S CA 0.911 59.134 58.200 0.039 0.000 0.995 118 S CB -0.322 62.864 63.200 -0.024 0.000 0.781 118 S HN 0.584 nan 8.310 nan 0.000 0.496 119 A N 0.617 123.419 122.820 -0.029 0.000 1.968 119 A HA 0.206 4.535 4.320 0.014 0.000 0.217 119 A C 2.053 179.600 177.584 -0.061 0.000 1.169 119 A CA 0.988 52.994 52.037 -0.051 0.000 0.638 119 A CB -0.295 18.683 19.000 -0.037 0.000 0.812 119 A HN 0.449 nan 8.150 nan 0.000 0.446 120 L N -1.635 119.546 121.223 -0.071 0.000 2.362 120 L HA 0.309 4.658 4.340 0.014 0.000 0.204 120 L C 1.565 178.340 176.870 -0.158 0.000 1.060 120 L CA 0.992 55.770 54.840 -0.103 0.000 0.827 120 L CB -0.010 41.977 42.059 -0.120 0.000 1.027 120 L HN 0.209 nan 8.230 nan 0.000 0.474 121 A N 1.423 124.106 122.820 -0.229 0.000 3.015 121 A HA 0.482 4.811 4.320 0.014 0.000 0.293 121 A C -0.211 177.266 177.584 -0.179 0.000 1.572 121 A CA -0.146 51.597 52.037 -0.490 0.000 1.274 121 A CB -0.993 17.505 19.000 -0.837 0.000 1.156 121 A HN 0.330 nan 8.150 nan 0.000 0.562 122 K N 0.144 120.523 120.400 -0.034 0.000 2.579 122 K HA 0.850 5.178 4.320 0.014 0.000 0.284 122 K C -0.222 176.155 176.600 -0.371 0.000 0.990 122 K CA -0.535 55.708 56.287 -0.075 0.000 0.880 122 K CB 1.438 33.888 32.500 -0.083 0.000 1.488 122 K HN 0.743 nan 8.250 nan 0.000 0.425 123 G N -0.015 108.232 108.800 -0.923 0.000 2.495 123 G HA2 0.491 4.460 3.960 0.014 0.000 0.294 123 G HA3 0.491 4.460 3.960 0.014 0.000 0.294 123 G C -1.376 173.162 174.900 -0.604 0.000 1.397 123 G CA -0.529 44.069 45.100 -0.837 0.000 0.790 123 G HN 0.819 nan 8.290 nan 0.000 0.486 124 T N -1.820 112.682 114.554 -0.086 0.000 2.929 124 T HA 0.737 5.095 4.350 0.014 0.000 0.284 124 T C -0.485 174.419 174.700 0.339 0.000 1.014 124 T CA -0.634 61.532 62.100 0.109 0.000 1.051 124 T CB 1.958 70.875 68.868 0.080 0.000 1.028 124 T HN 0.951 nan 8.240 nan 0.000 0.485 125 L N 2.029 123.448 121.223 0.328 0.000 2.409 125 L HA 0.656 5.005 4.340 0.014 0.000 0.272 125 L C -0.867 176.177 176.870 0.291 0.000 0.980 125 L CA -0.325 54.714 54.840 0.331 0.000 0.826 125 L CB 2.080 44.352 42.059 0.354 0.000 1.268 125 L HN 1.043 nan 8.230 nan 0.000 0.407 126 T N 3.232 117.900 114.554 0.189 0.000 2.848 126 T HA 0.398 4.757 4.350 0.014 0.000 0.285 126 T C -0.607 174.154 174.700 0.101 0.000 0.995 126 T CA -0.506 61.695 62.100 0.168 0.000 0.970 126 T CB 1.766 70.699 68.868 0.108 0.000 0.976 126 T HN 0.462 nan 8.240 nan 0.000 0.441 127 L N 3.316 124.618 121.223 0.132 0.000 2.401 127 L HA 0.463 4.812 4.340 0.014 0.000 0.283 127 L C 0.292 177.194 176.870 0.054 0.000 1.151 127 L CA 0.314 55.193 54.840 0.066 0.000 0.942 127 L CB -0.655 41.467 42.059 0.104 0.000 1.283 127 L HN 0.599 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.417 120.400 0.029 0.000 2.780 128 K HA 0.000 4.329 4.320 0.014 0.000 0.191 128 K CA 0.000 56.305 56.287 0.030 0.000 0.838 128 K CB 0.000 32.519 32.500 0.031 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543