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 3jt2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHSWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL LKGTLTLK 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 0.000 177.539 177.584 -0.076 0.000 1.274 1 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 2 E N 0.478 120.634 120.200 -0.073 0.000 2.354 2 E HA 0.507 4.862 4.350 0.007 0.000 0.269 2 E C 0.498 177.034 176.600 -0.108 0.000 1.036 2 E CA 0.149 56.514 56.400 -0.059 0.000 0.876 2 E CB 0.673 30.346 29.700 -0.045 0.000 1.009 2 E HN 1.245 nan 8.360 nan 0.000 0.416 3 c N 2.427 120.990 118.600 -0.062 0.000 4.331 3 c HA -0.144 4.430 4.570 0.007 0.000 0.293 3 c C 0.353 174.131 174.090 -0.520 0.000 1.436 3 c CA 1.143 57.399 56.329 -0.121 0.000 1.993 3 c CB -3.233 39.208 42.510 -0.115 0.000 1.266 3 c HN 1.035 nan 8.230 nan 0.000 0.795 4 S N -2.533 112.806 115.700 -0.601 0.000 2.636 4 S HA 0.790 5.264 4.470 0.007 0.000 0.266 4 S C -1.211 173.041 174.600 -0.580 0.000 1.147 4 S CA -0.041 57.563 58.200 -0.995 0.000 0.815 4 S CB 1.965 64.794 63.200 -0.620 0.000 1.119 4 S HN 1.597 nan 8.310 nan 0.000 0.470 5 V N 0.765 120.360 119.914 -0.531 0.000 2.969 5 V HA 0.640 4.765 4.120 0.007 0.000 0.304 5 V C -2.289 173.630 176.094 -0.290 0.000 1.192 5 V CA -0.543 61.606 62.300 -0.252 0.000 0.962 5 V CB 2.173 33.957 31.823 -0.065 0.000 1.045 5 V HN 1.048 nan 8.190 nan 0.000 0.428 6 D N 5.218 125.497 120.400 -0.202 0.000 2.256 6 D HA 0.605 5.250 4.640 0.007 0.000 0.240 6 D C -0.521 175.686 176.300 -0.155 0.000 1.062 6 D CA 0.347 54.236 54.000 -0.185 0.000 0.832 6 D CB 2.115 42.838 40.800 -0.128 0.000 1.135 6 D HN 0.646 nan 8.370 nan 0.000 0.484 7 I N 1.291 121.752 120.570 -0.181 0.000 2.509 7 I HA 0.246 4.421 4.170 0.007 0.000 0.293 7 I C -0.957 175.151 176.117 -0.015 0.000 1.020 7 I CA -0.578 60.645 61.300 -0.129 0.000 1.088 7 I CB 1.339 39.170 38.000 -0.281 0.000 1.267 7 I HN 0.151 nan 8.210 nan 0.000 0.430 8 Q N 4.654 124.496 119.800 0.070 0.000 2.266 8 Q HA 0.656 5.000 4.340 0.007 0.000 0.261 8 Q C -0.522 175.614 176.000 0.226 0.000 0.985 8 Q CA -0.888 54.987 55.803 0.121 0.000 0.873 8 Q CB 2.136 30.926 28.738 0.087 0.000 1.306 8 Q HN 0.784 nan 8.270 nan 0.000 0.447 9 G N 1.735 110.617 108.800 0.137 0.000 2.626 9 G HA2 0.456 4.421 3.960 0.007 0.000 0.304 9 G HA3 0.456 4.421 3.960 0.007 0.000 0.304 9 G C -0.923 173.845 174.900 -0.221 0.000 1.385 9 G CA -0.491 44.541 45.100 -0.114 0.000 0.957 9 G HN 0.649 nan 8.290 nan 0.000 0.504 10 N N 0.345 118.960 118.700 -0.141 0.000 2.741 10 N HA 0.347 5.092 4.740 0.007 0.000 0.310 10 N C -0.038 175.542 175.510 0.117 0.000 1.295 10 N CA -0.996 52.071 53.050 0.027 0.000 0.893 10 N CB 0.994 39.512 38.487 0.052 0.000 1.247 10 N HN 0.097 nan 8.380 nan 0.000 0.596 11 D N -1.247 119.256 120.400 0.171 0.000 2.363 11 D HA 0.001 4.645 4.640 0.007 0.000 0.226 11 D C 0.497 176.823 176.300 0.045 0.000 1.020 11 D CA 0.651 54.730 54.000 0.131 0.000 0.892 11 D CB -0.023 40.836 40.800 0.097 0.000 0.900 11 D HN 0.416 nan 8.370 nan 0.000 0.531 12 Q N -0.461 119.349 119.800 0.016 0.000 2.403 12 Q HA 0.185 4.530 4.340 0.007 0.000 0.203 12 Q C 0.325 176.280 176.000 -0.075 0.000 0.932 12 Q CA 0.004 55.794 55.803 -0.022 0.000 0.945 12 Q CB 0.013 28.741 28.738 -0.017 0.000 1.045 12 Q HN 0.073 nan 8.270 nan 0.000 0.511 13 M N -0.195 119.339 119.600 -0.110 0.000 2.503 13 M HA -0.250 4.234 4.480 0.007 0.000 0.208 13 M C -1.059 175.065 176.300 -0.293 0.000 0.434 13 M CA 0.650 55.800 55.300 -0.250 0.000 0.551 13 M CB -2.230 30.231 32.600 -0.231 0.000 2.025 13 M HN 0.153 nan 8.290 nan 0.000 0.827 14 Q N -0.468 119.167 119.800 -0.274 0.000 2.304 14 Q HA 0.714 5.059 4.340 0.007 0.000 0.270 14 Q C -0.697 175.199 176.000 -0.173 0.000 1.035 14 Q CA -0.213 55.473 55.803 -0.195 0.000 0.781 14 Q CB 1.631 30.331 28.738 -0.063 0.000 1.261 14 Q HN 0.160 nan 8.270 nan 0.000 0.444 15 F N 1.924 121.853 119.950 -0.035 0.000 2.399 15 F HA 0.168 4.702 4.527 0.012 0.000 0.342 15 F C 1.403 177.240 175.800 0.061 0.000 1.106 15 F CA -0.886 57.137 58.000 0.040 0.000 1.196 15 F CB 0.742 39.858 39.000 0.192 0.000 1.163 15 F HN 0.589 nan 8.300 nan 0.000 0.547 16 N N -0.514 118.346 118.700 0.266 0.000 2.461 16 N HA -0.040 4.704 4.740 0.007 0.000 0.188 16 N C 0.095 175.696 175.510 0.151 0.000 1.134 16 N CA 0.266 53.407 53.050 0.152 0.000 0.878 16 N CB -0.034 38.511 38.487 0.095 0.000 0.972 16 N HN 0.489 nan 8.380 nan 0.000 0.456 17 T N -0.509 114.177 114.554 0.219 0.000 2.956 17 T HA 0.348 4.702 4.350 0.007 0.000 0.312 17 T C -0.526 174.401 174.700 0.378 0.000 1.151 17 T CA -0.796 61.437 62.100 0.221 0.000 1.024 17 T CB 0.890 69.849 68.868 0.151 0.000 1.140 17 T HN 0.270 nan 8.240 nan 0.000 0.473 18 N N 2.565 121.447 118.700 0.303 0.000 2.205 18 N HA 0.516 5.261 4.740 0.007 0.000 0.201 18 N C -0.140 175.544 175.510 0.291 0.000 1.128 18 N CA -0.191 53.025 53.050 0.277 0.000 0.867 18 N CB 0.932 39.501 38.487 0.137 0.000 0.996 18 N HN 0.687 nan 8.380 nan 0.000 0.503 19 A N 0.389 123.423 122.820 0.357 0.000 2.488 19 A HA 0.653 4.978 4.320 0.007 0.000 0.295 19 A C -1.592 176.161 177.584 0.282 0.000 1.045 19 A CA -0.649 51.578 52.037 0.317 0.000 0.703 19 A CB 1.022 20.124 19.000 0.171 0.000 1.271 19 A HN 0.206 nan 8.150 nan 0.000 0.400 20 I N 1.591 122.339 120.570 0.295 0.000 2.466 20 I HA 0.450 4.624 4.170 0.007 0.000 0.289 20 I C -0.307 175.854 176.117 0.073 0.000 1.026 20 I CA -0.291 61.096 61.300 0.145 0.000 1.078 20 I CB 2.671 40.722 38.000 0.085 0.000 1.249 20 I HN 0.577 nan 8.210 nan 0.000 0.429 21 T N 5.484 120.055 114.554 0.028 0.000 2.779 21 T HA 0.450 4.805 4.350 0.007 0.000 0.280 21 T C -0.326 174.321 174.700 -0.087 0.000 0.987 21 T CA -0.448 61.646 62.100 -0.010 0.000 0.966 21 T CB 1.576 70.460 68.868 0.027 0.000 0.933 21 T HN 0.150 nan 8.240 nan 0.000 0.442 22 V N 3.756 123.561 119.914 -0.181 0.000 2.350 22 V HA 0.227 4.351 4.120 0.007 0.000 0.276 22 V C 0.369 176.419 176.094 -0.073 0.000 1.028 22 V CA -1.032 61.115 62.300 -0.255 0.000 0.860 22 V CB 1.214 32.720 31.823 -0.529 0.000 0.990 22 V HN 0.925 nan 8.190 nan 0.000 0.453 23 D N 3.958 124.358 120.400 0.000 0.000 2.493 23 D HA -0.059 4.586 4.640 0.007 0.000 0.240 23 D C 1.379 177.682 176.300 0.004 0.000 1.142 23 D CA 0.260 54.268 54.000 0.013 0.000 0.872 23 D CB 0.808 41.625 40.800 0.028 0.000 1.173 23 D HN 0.665 nan 8.370 nan 0.000 0.467 24 K N 2.217 122.620 120.400 0.006 0.000 2.281 24 K HA -0.183 4.141 4.320 0.007 0.000 0.203 24 K C 1.421 178.026 176.600 0.008 0.000 1.046 24 K CA 1.240 57.532 56.287 0.008 0.000 0.938 24 K CB -0.025 32.484 32.500 0.015 0.000 0.737 24 K HN 0.301 nan 8.250 nan 0.000 0.458 25 S N -0.070 115.635 115.700 0.008 0.000 2.501 25 S HA 0.066 4.541 4.470 0.007 0.000 0.220 25 S C 0.283 174.885 174.600 0.002 0.000 0.997 25 S CA -0.262 57.941 58.200 0.005 0.000 0.919 25 S CB -0.194 63.009 63.200 0.005 0.000 0.778 25 S HN 0.449 nan 8.310 nan 0.000 0.523 26 c N 3.090 121.694 118.600 0.007 0.000 2.642 26 c HA 0.165 4.740 4.570 0.007 0.000 0.420 26 c C 1.709 175.792 174.090 -0.013 0.000 1.349 26 c CA -0.172 56.159 56.329 0.003 0.000 1.821 26 c CB 0.035 42.571 42.510 0.043 0.000 2.637 26 c HN 0.545 nan 8.230 nan 0.000 0.605 27 K N 1.478 121.863 120.400 -0.025 0.000 2.242 27 K HA 0.054 4.378 4.320 0.007 0.000 0.200 27 K C 0.480 177.049 176.600 -0.052 0.000 1.050 27 K CA 0.664 56.935 56.287 -0.027 0.000 0.981 27 K CB 0.159 32.646 32.500 -0.021 0.000 0.795 27 K HN 0.596 nan 8.250 nan 0.000 0.477 28 Q N -0.437 119.315 119.800 -0.080 0.000 2.387 28 Q HA 0.445 4.789 4.340 0.007 0.000 0.273 28 Q C -1.828 174.064 176.000 -0.179 0.000 1.089 28 Q CA -0.621 55.094 55.803 -0.146 0.000 0.824 28 Q CB 1.888 30.546 28.738 -0.133 0.000 1.367 28 Q HN 0.017 nan 8.270 nan 0.000 0.443 29 F N 0.350 119.960 119.950 -0.568 0.000 2.539 29 F HA 0.587 5.118 4.527 0.007 0.000 0.318 29 F C -1.006 174.444 175.800 -0.584 0.000 1.135 29 F CA -0.262 57.362 58.000 -0.626 0.000 0.915 29 F CB 1.899 40.387 39.000 -0.853 0.000 1.176 29 F HN 0.363 nan 8.300 nan 0.000 0.440 30 T N 5.578 119.551 114.554 -0.968 0.000 2.792 30 T HA 0.578 4.933 4.350 0.007 0.000 0.280 30 T C -1.037 173.220 174.700 -0.739 0.000 0.990 30 T CA -0.552 61.172 62.100 -0.627 0.000 0.960 30 T CB 1.549 70.150 68.868 -0.444 0.000 0.939 30 T HN 0.303 nan 8.240 nan 0.000 0.439 31 V N 4.589 124.183 119.914 -0.534 0.000 2.459 31 V HA 0.435 4.560 4.120 0.007 0.000 0.295 31 V C -0.266 175.541 176.094 -0.478 0.000 1.029 31 V CA -1.021 60.889 62.300 -0.649 0.000 0.874 31 V CB 1.584 32.698 31.823 -1.182 0.000 0.985 31 V HN 0.781 nan 8.190 nan 0.000 0.438 32 N N 4.527 122.988 118.700 -0.399 0.000 2.558 32 N HA 0.392 5.136 4.740 0.007 0.000 0.242 32 N C -0.891 174.492 175.510 -0.211 0.000 0.979 32 N CA -0.357 52.540 53.050 -0.254 0.000 0.931 32 N CB 2.143 40.511 38.487 -0.199 0.000 1.122 32 N HN 0.539 nan 8.380 nan 0.000 0.508 33 L N 2.281 123.413 121.223 -0.151 0.000 2.289 33 L HA 0.495 4.839 4.340 0.007 0.000 0.285 33 L C 0.187 177.076 176.870 0.032 0.000 1.049 33 L CA -0.045 54.762 54.840 -0.054 0.000 0.804 33 L CB 0.922 42.994 42.059 0.021 0.000 1.195 33 L HN 0.518 nan 8.230 nan 0.000 0.428 34 S N 2.637 118.381 115.700 0.073 0.000 2.697 34 S HA 0.602 5.076 4.470 0.007 0.000 0.289 34 S C -1.057 173.671 174.600 0.213 0.000 1.149 34 S CA -0.682 57.590 58.200 0.120 0.000 0.850 34 S CB 1.563 64.805 63.200 0.070 0.000 1.151 34 S HN 0.776 nan 8.310 nan 0.000 0.491 35 H N 1.581 120.711 119.070 0.100 0.000 2.974 35 H HA 0.507 5.065 4.556 0.005 0.000 0.285 35 H C -3.180 172.198 175.328 0.083 0.000 1.227 35 H CA -1.899 54.227 56.048 0.130 0.000 1.569 35 H CB 1.369 31.221 29.762 0.151 0.000 1.648 35 H HN 0.468 nan 8.280 nan 0.000 0.521 36 P HA 0.444 nan 4.420 nan 0.000 0.271 36 P C 0.428 177.870 177.300 0.237 0.000 1.218 36 P CA 0.634 63.855 63.100 0.200 0.000 0.780 36 P CB 1.738 33.517 31.700 0.130 0.000 0.901 37 G N 2.523 111.388 108.800 0.110 0.000 2.302 37 G HA2 -0.058 3.907 3.960 0.007 0.000 0.276 37 G HA3 -0.058 3.907 3.960 0.007 0.000 0.276 37 G C -0.326 174.573 174.900 -0.001 0.000 1.316 37 G CA -0.307 44.836 45.100 0.072 0.000 0.988 37 G HN 0.470 nan 8.290 nan 0.000 0.479 38 N N -1.015 117.672 118.700 -0.022 0.000 2.166 38 N HA 0.273 5.018 4.740 0.007 0.000 0.222 38 N C 0.316 175.786 175.510 -0.066 0.000 1.282 38 N CA -0.335 52.691 53.050 -0.039 0.000 0.890 38 N CB 1.157 39.634 38.487 -0.016 0.000 1.114 38 N HN 0.335 nan 8.380 nan 0.000 0.494 39 L N 2.829 124.003 121.223 -0.083 0.000 2.371 39 L HA 0.411 4.755 4.340 0.007 0.000 0.272 39 L C -2.047 174.733 176.870 -0.151 0.000 1.124 39 L CA -1.850 52.936 54.840 -0.091 0.000 0.816 39 L CB 0.551 42.570 42.059 -0.066 0.000 1.129 39 L HN -0.098 nan 8.230 nan 0.000 0.448 40 P HA 0.008 nan 4.420 nan 0.000 0.274 40 P C -0.083 177.143 177.300 -0.123 0.000 1.237 40 P CA -0.511 62.529 63.100 -0.099 0.000 0.793 40 P CB 0.769 32.444 31.700 -0.042 0.000 0.977 41 K N 2.633 122.975 120.400 -0.097 0.000 2.218 41 K HA -0.187 4.137 4.320 0.007 0.000 0.205 41 K C 1.105 177.698 176.600 -0.011 0.000 1.046 41 K CA 1.768 58.013 56.287 -0.070 0.000 0.933 41 K CB -0.322 32.189 32.500 0.017 0.000 0.728 41 K HN 0.463 nan 8.250 nan 0.000 0.454 42 N N 0.743 119.484 118.700 0.068 0.000 2.398 42 N HA -0.090 4.654 4.740 0.007 0.000 0.188 42 N C 1.416 177.079 175.510 0.255 0.000 1.122 42 N CA 0.933 54.125 53.050 0.235 0.000 0.866 42 N CB 0.568 39.156 38.487 0.169 0.000 0.970 42 N HN 0.216 nan 8.380 nan 0.000 0.462 43 V N -2.053 117.870 119.914 0.015 0.000 3.539 43 V HA 0.402 4.526 4.120 0.007 0.000 0.262 43 V C 0.557 176.464 176.094 -0.311 0.000 1.381 43 V CA 0.140 62.438 62.300 -0.002 0.000 1.060 43 V CB 0.124 31.961 31.823 0.023 0.000 0.842 43 V HN 0.117 nan 8.190 nan 0.000 0.445 44 M N 2.067 121.391 119.600 -0.460 0.000 3.637 44 M HA 0.629 5.114 4.480 0.007 0.000 0.452 44 M C 0.274 176.219 176.300 -0.593 0.000 1.718 44 M CA -0.209 54.810 55.300 -0.469 0.000 0.690 44 M CB 0.078 32.566 32.600 -0.187 0.000 1.448 44 M HN 0.311 nan 8.290 nan 0.000 0.524 45 G N 0.457 108.715 108.800 -0.903 0.000 2.483 45 G HA2 0.456 4.420 3.960 0.007 0.000 0.248 45 G HA3 0.456 4.420 3.960 0.007 0.000 0.248 45 G C -0.950 173.812 174.900 -0.230 0.000 1.248 45 G CA -0.058 44.817 45.100 -0.375 0.000 0.838 45 G HN 0.574 nan 8.290 nan 0.000 0.566 46 H N -0.549 118.679 119.070 0.263 0.000 2.717 46 H HA 0.666 5.226 4.556 0.006 0.000 0.366 46 H C -0.116 175.413 175.328 0.335 0.000 1.132 46 H CA -0.712 55.505 56.048 0.282 0.000 1.180 46 H CB 2.094 31.939 29.762 0.138 0.000 1.678 46 H HN 0.710 nan 8.280 nan 0.000 0.537 47 S N 0.869 116.887 115.700 0.530 0.000 2.588 47 S HA 0.415 4.889 4.470 0.007 0.000 0.275 47 S C -1.540 173.352 174.600 0.486 0.000 1.130 47 S CA -1.044 57.424 58.200 0.447 0.000 0.855 47 S CB 2.192 65.615 63.200 0.371 0.000 1.116 47 S HN 0.614 nan 8.310 nan 0.000 0.472 48 W N 2.624 124.027 121.300 0.172 0.000 2.296 48 W HA 0.655 5.319 4.660 0.006 0.000 0.316 48 W C -1.652 174.845 176.519 -0.038 0.000 1.022 48 W CA -0.485 56.880 57.345 0.034 0.000 1.324 48 W CB 0.985 30.396 29.460 -0.082 0.000 1.227 48 W HN 0.633 nan 8.180 nan 0.000 0.409 49 V N 7.833 127.426 119.914 -0.534 0.000 2.448 49 V HA 0.379 4.504 4.120 0.007 0.000 0.295 49 V C -0.691 174.656 176.094 -1.245 0.000 1.025 49 V CA -1.051 60.834 62.300 -0.691 0.000 0.859 49 V CB 1.393 32.897 31.823 -0.532 0.000 0.988 49 V HN 0.326 nan 8.190 nan 0.000 0.431 50 L N 5.369 126.076 121.223 -0.860 0.000 2.282 50 L HA 0.849 5.194 4.340 0.007 0.000 0.288 50 L C 0.140 176.839 176.870 -0.286 0.000 1.033 50 L CA 0.740 55.165 54.840 -0.691 0.000 0.807 50 L CB 1.564 43.211 42.059 -0.688 0.000 1.209 50 L HN 0.909 nan 8.230 nan 0.000 0.423 51 S N 1.632 117.313 115.700 -0.032 0.000 2.638 51 S HA 0.712 5.186 4.470 0.007 0.000 0.274 51 S C -0.283 174.467 174.600 0.251 0.000 1.157 51 S CA -0.124 58.167 58.200 0.151 0.000 0.826 51 S CB 1.078 64.430 63.200 0.254 0.000 1.139 51 S HN 0.876 nan 8.310 nan 0.000 0.474 52 T N -0.713 113.962 114.554 0.203 0.000 2.802 52 T HA 0.543 4.897 4.350 0.007 0.000 0.305 52 T C 1.682 176.394 174.700 0.020 0.000 1.053 52 T CA -0.102 62.029 62.100 0.051 0.000 1.058 52 T CB 0.259 69.072 68.868 -0.092 0.000 0.988 52 T HN 1.416 nan 8.240 nan 0.000 0.539 53 A N 1.360 124.145 122.820 -0.059 0.000 1.972 53 A HA 0.169 4.494 4.320 0.007 0.000 0.219 53 A C 2.630 180.175 177.584 -0.065 0.000 1.169 53 A CA 1.719 53.725 52.037 -0.052 0.000 0.635 53 A CB -1.465 17.490 19.000 -0.075 0.000 0.810 53 A HN 1.266 nan 8.150 nan 0.000 0.446 54 A N -0.676 122.103 122.820 -0.067 0.000 2.014 54 A HA -0.065 4.259 4.320 0.007 0.000 0.218 54 A C 1.448 179.001 177.584 -0.052 0.000 1.163 54 A CA 1.661 53.662 52.037 -0.060 0.000 0.652 54 A CB -0.230 18.736 19.000 -0.056 0.000 0.808 54 A HN 0.401 nan 8.150 nan 0.000 0.449 55 D N -1.481 118.899 120.400 -0.033 0.000 2.369 55 D HA 0.085 4.730 4.640 0.007 0.000 0.211 55 D C 1.575 177.843 176.300 -0.053 0.000 1.077 55 D CA 0.073 54.058 54.000 -0.026 0.000 0.842 55 D CB -0.037 40.769 40.800 0.010 0.000 0.947 55 D HN 0.487 nan 8.370 nan 0.000 0.509 56 M N 0.335 119.877 119.600 -0.098 0.000 2.110 56 M HA -0.315 4.170 4.480 0.007 0.000 0.257 56 M C 1.984 178.057 176.300 -0.378 0.000 1.071 56 M CA 1.717 56.834 55.300 -0.304 0.000 1.096 56 M CB 0.181 32.546 32.600 -0.391 0.000 1.300 56 M HN -0.168 nan 8.290 nan 0.000 0.411 57 Q N 0.169 119.816 119.800 -0.255 0.000 2.124 57 Q HA -0.070 4.275 4.340 0.007 0.000 0.202 57 Q C 1.908 177.826 176.000 -0.137 0.000 0.977 57 Q CA 2.132 57.814 55.803 -0.202 0.000 0.850 57 Q CB -1.077 27.578 28.738 -0.139 0.000 0.901 57 Q HN 0.713 nan 8.270 nan 0.000 0.429 58 G N -0.822 107.920 108.800 -0.097 0.000 2.418 58 G HA2 -0.191 3.773 3.960 0.007 0.000 0.217 58 G HA3 -0.191 3.773 3.960 0.007 0.000 0.217 58 G C 1.491 176.366 174.900 -0.042 0.000 1.158 58 G CA 0.950 46.016 45.100 -0.057 0.000 0.771 58 G HN 0.318 nan 8.290 nan 0.000 0.545 59 V N 0.270 120.160 119.914 -0.040 0.000 2.358 59 V HA -0.137 3.987 4.120 0.007 0.000 0.246 59 V C 3.011 179.112 176.094 0.012 0.000 1.047 59 V CA 1.318 63.631 62.300 0.020 0.000 1.035 59 V CB -0.074 31.823 31.823 0.123 0.000 0.658 59 V HN 0.246 nan 8.190 nan 0.000 0.452 60 V N -0.385 119.469 119.914 -0.100 0.000 2.237 60 V HA -0.301 3.824 4.120 0.007 0.000 0.245 60 V C 2.584 178.653 176.094 -0.042 0.000 1.046 60 V CA 2.773 65.020 62.300 -0.088 0.000 1.007 60 V CB -1.017 30.679 31.823 -0.212 0.000 0.638 60 V HN 0.580 nan 8.190 nan 0.000 0.445 61 T N -0.166 114.352 114.554 -0.060 0.000 2.665 61 T HA -0.227 4.128 4.350 0.007 0.000 0.268 61 T C 1.622 176.312 174.700 -0.017 0.000 1.035 61 T CA 1.991 64.066 62.100 -0.042 0.000 1.151 61 T CB -0.421 68.419 68.868 -0.046 0.000 0.862 61 T HN 0.505 nan 8.240 nan 0.000 0.438 62 D N 0.390 120.785 120.400 -0.008 0.000 2.183 62 D HA 0.040 4.684 4.640 0.007 0.000 0.203 62 D C 2.303 178.619 176.300 0.027 0.000 0.969 62 D CA 0.970 54.974 54.000 0.005 0.000 0.842 62 D CB -0.828 39.974 40.800 0.003 0.000 0.957 62 D HN 0.464 nan 8.370 nan 0.000 0.484 63 G N 1.583 110.410 108.800 0.045 0.000 2.446 63 G HA2 -0.271 3.693 3.960 0.007 0.000 0.217 63 G HA3 -0.271 3.693 3.960 0.007 0.000 0.217 63 G C 1.586 176.571 174.900 0.141 0.000 1.168 63 G CA 1.286 46.442 45.100 0.094 0.000 0.771 63 G HN 0.381 nan 8.290 nan 0.000 0.551 64 M N -0.141 119.501 119.600 0.070 0.000 2.492 64 M HA 0.465 4.949 4.480 0.007 0.000 0.262 64 M C 2.308 178.681 176.300 0.121 0.000 1.090 64 M CA 1.191 56.532 55.300 0.068 0.000 1.110 64 M CB 0.080 32.600 32.600 -0.133 0.000 1.407 64 M HN 0.108 nan 8.290 nan 0.000 0.470 65 A N 0.172 123.030 122.820 0.063 0.000 2.235 65 A HA 0.126 4.450 4.320 0.007 0.000 0.208 65 A C 2.070 179.673 177.584 0.032 0.000 1.172 65 A CA 0.891 52.951 52.037 0.039 0.000 0.786 65 A CB -0.438 18.569 19.000 0.012 0.000 0.804 65 A HN 0.517 nan 8.150 nan 0.000 0.479 66 S N -1.025 114.704 115.700 0.048 0.000 2.524 66 S HA 0.415 4.889 4.470 0.007 0.000 0.216 66 S C 1.022 175.529 174.600 -0.154 0.000 0.987 66 S CA 0.689 58.872 58.200 -0.029 0.000 0.909 66 S CB -0.144 63.049 63.200 -0.013 0.000 0.781 66 S HN 1.572 nan 8.310 nan 0.000 0.521 67 G N 1.475 110.126 108.800 -0.247 0.000 2.785 67 G HA2 -0.174 3.791 3.960 0.007 0.000 0.685 67 G HA3 -0.174 3.791 3.960 0.007 0.000 0.685 67 G C 0.117 174.314 174.900 -1.172 0.000 1.480 67 G CA -0.343 44.417 45.100 -0.567 0.000 0.915 67 G HN 0.207 nan 8.290 nan 0.000 0.576 68 L N 1.274 121.776 121.223 -1.201 0.000 2.127 68 L HA -0.051 4.294 4.340 0.007 0.000 0.211 68 L C 2.655 179.310 176.870 -0.357 0.000 1.089 68 L CA 3.007 57.375 54.840 -0.787 0.000 0.757 68 L CB -1.308 40.636 42.059 -0.191 0.000 0.899 68 L HN 0.799 nan 8.230 nan 0.000 0.434 69 D N -0.228 120.013 120.400 -0.266 0.000 2.190 69 D HA -0.220 4.424 4.640 0.007 0.000 0.200 69 D C 0.754 176.987 176.300 -0.112 0.000 0.992 69 D CA 0.931 54.850 54.000 -0.135 0.000 0.854 69 D CB -0.165 40.574 40.800 -0.103 0.000 0.936 69 D HN 0.402 nan 8.370 nan 0.000 0.462 70 K N 0.759 121.063 120.400 -0.160 0.000 2.593 70 K HA 0.098 4.423 4.320 0.007 0.000 0.208 70 K C -0.486 176.079 176.600 -0.057 0.000 1.051 70 K CA -0.345 55.892 56.287 -0.084 0.000 1.111 70 K CB 0.733 33.191 32.500 -0.071 0.000 0.849 70 K HN -0.165 nan 8.250 nan 0.000 0.479 71 D N 0.462 120.820 120.400 -0.070 0.000 2.983 71 D HA -0.220 4.424 4.640 0.007 0.000 0.225 71 D C -0.848 175.544 176.300 0.154 0.000 1.174 71 D CA 0.793 54.833 54.000 0.066 0.000 0.831 71 D CB -1.710 39.174 40.800 0.139 0.000 1.104 71 D HN 0.381 nan 8.370 nan 0.000 0.421 72 Y N -2.663 117.656 120.300 0.032 0.000 3.168 72 Y HA -0.229 4.326 4.550 0.009 0.000 0.207 72 Y C -0.125 175.791 175.900 0.026 0.000 1.280 72 Y CA 0.423 58.520 58.100 -0.004 0.000 1.235 72 Y CB -0.893 37.543 38.460 -0.040 0.000 1.370 72 Y HN 0.214 nan 8.280 nan 0.000 0.537 73 L N 0.457 121.743 121.223 0.106 0.000 2.436 73 L HA 0.345 4.690 4.340 0.007 0.000 0.268 73 L C 0.146 177.021 176.870 0.008 0.000 0.974 73 L CA -1.302 53.569 54.840 0.051 0.000 0.826 73 L CB 1.974 44.036 42.059 0.004 0.000 1.291 73 L HN 0.236 nan 8.230 nan 0.000 0.406 74 K N 4.766 125.168 120.400 0.003 0.000 2.451 74 K HA 0.229 4.553 4.320 0.007 0.000 0.280 74 K C -2.207 174.379 176.600 -0.023 0.000 1.020 74 K CA -0.862 55.420 56.287 -0.008 0.000 1.008 74 K CB 0.663 33.161 32.500 -0.003 0.000 0.917 74 K HN 0.233 nan 8.250 nan 0.000 0.478 75 P HA -0.053 nan 4.420 nan 0.000 0.261 75 P C -1.154 176.139 177.300 -0.011 0.000 1.183 75 P CA 0.545 63.639 63.100 -0.011 0.000 0.761 75 P CB 0.325 32.023 31.700 -0.003 0.000 0.785 76 D N 0.125 120.519 120.400 -0.011 0.000 2.811 76 D HA -0.199 4.446 4.640 0.007 0.000 0.231 76 D C 0.031 176.324 176.300 -0.012 0.000 1.157 76 D CA 1.083 55.083 54.000 -0.001 0.000 0.716 76 D CB -1.503 39.306 40.800 0.014 0.000 1.077 76 D HN 0.446 nan 8.370 nan 0.000 0.428 77 D N 0.073 120.451 120.400 -0.037 0.000 2.426 77 D HA 0.018 4.663 4.640 0.007 0.000 0.261 77 D C 1.222 177.515 176.300 -0.013 0.000 1.245 77 D CA 0.807 54.793 54.000 -0.024 0.000 0.917 77 D CB 0.568 41.349 40.800 -0.032 0.000 1.123 77 D HN 0.182 nan 8.370 nan 0.000 0.508 78 S N 3.875 119.578 115.700 0.004 0.000 2.469 78 S HA -0.151 4.324 4.470 0.007 0.000 0.238 78 S C 1.622 176.234 174.600 0.019 0.000 0.998 78 S CA 0.521 58.730 58.200 0.014 0.000 0.957 78 S CB -0.007 63.203 63.200 0.017 0.000 0.764 78 S HN 0.528 nan 8.310 nan 0.000 0.514 79 R N 0.536 121.047 120.500 0.018 0.000 2.200 79 R HA 0.209 4.554 4.340 0.007 0.000 0.208 79 R C -0.113 176.210 176.300 0.038 0.000 1.033 79 R CA 0.269 56.388 56.100 0.033 0.000 1.000 79 R CB -0.118 30.203 30.300 0.035 0.000 0.906 79 R HN 0.292 nan 8.270 nan 0.000 0.462 80 V N 2.755 122.676 119.914 0.012 0.000 2.470 80 V HA -0.028 4.097 4.120 0.007 0.000 0.276 80 V C 1.324 177.408 176.094 -0.016 0.000 1.040 80 V CA 0.081 62.372 62.300 -0.015 0.000 1.008 80 V CB 1.033 32.809 31.823 -0.079 0.000 0.990 80 V HN 0.226 nan 8.190 nan 0.000 0.477 81 I N 3.701 124.231 120.570 -0.066 0.000 2.716 81 I HA 0.509 4.684 4.170 0.007 0.000 0.259 81 I C 0.801 176.846 176.117 -0.120 0.000 1.172 81 I CA 1.382 62.624 61.300 -0.096 0.000 1.478 81 I CB 0.070 37.964 38.000 -0.177 0.000 1.104 81 I HN 0.636 nan 8.210 nan 0.000 0.439 82 A N -0.373 122.371 122.820 -0.128 0.000 2.601 82 A HA 0.754 5.079 4.320 0.007 0.000 0.291 82 A C -1.482 176.213 177.584 0.185 0.000 1.075 82 A CA -0.138 51.908 52.037 0.016 0.000 0.671 82 A CB 0.458 19.360 19.000 -0.162 0.000 1.277 82 A HN 0.744 nan 8.150 nan 0.000 0.417 83 H N -1.746 117.393 119.070 0.114 0.000 3.094 83 H HA 0.697 5.257 4.556 0.007 0.000 0.335 83 H C -0.392 175.058 175.328 0.204 0.000 1.254 83 H CA -0.200 55.941 56.048 0.156 0.000 1.240 83 H CB 0.842 30.637 29.762 0.055 0.000 1.936 83 H HN 0.945 nan 8.280 nan 0.000 0.536 84 T N -0.316 114.382 114.554 0.239 0.000 2.862 84 T HA 0.451 4.806 4.350 0.007 0.000 0.276 84 T C 0.311 175.113 174.700 0.171 0.000 0.974 84 T CA -1.123 61.050 62.100 0.121 0.000 0.966 84 T CB 1.349 70.311 68.868 0.156 0.000 1.072 84 T HN 0.636 nan 8.240 nan 0.000 0.538 85 K N -0.265 120.212 120.400 0.129 0.000 2.132 85 K HA 0.428 4.753 4.320 0.007 0.000 0.240 85 K C -0.262 176.471 176.600 0.222 0.000 1.036 85 K CA -0.652 55.737 56.287 0.170 0.000 0.888 85 K CB 0.088 32.657 32.500 0.115 0.000 1.071 85 K HN 0.502 nan 8.250 nan 0.000 0.502 86 L N 3.192 124.551 121.223 0.227 0.000 2.290 86 L HA 0.368 4.712 4.340 0.007 0.000 0.284 86 L C -0.584 176.413 176.870 0.213 0.000 1.078 86 L CA 0.222 55.221 54.840 0.264 0.000 0.815 86 L CB 0.050 42.290 42.059 0.301 0.000 1.162 86 L HN 0.508 nan 8.230 nan 0.000 0.435 87 I N 1.474 122.185 120.570 0.234 0.000 3.067 87 I HA 0.949 5.124 4.170 0.007 0.000 0.312 87 I C 0.147 176.348 176.117 0.139 0.000 1.073 87 I CA -0.800 60.605 61.300 0.176 0.000 1.016 87 I CB 1.928 40.041 38.000 0.188 0.000 1.227 87 I HN 0.610 nan 8.210 nan 0.000 0.456 88 G N 1.053 109.856 108.800 0.006 0.000 2.820 88 G HA2 0.503 4.468 3.960 0.007 0.000 0.291 88 G HA3 0.503 4.468 3.960 0.007 0.000 0.291 88 G C -0.580 174.060 174.900 -0.433 0.000 1.323 88 G CA -0.587 44.387 45.100 -0.209 0.000 1.055 88 G HN 0.921 nan 8.290 nan 0.000 0.520 89 S N -1.243 114.087 115.700 -0.617 0.000 2.558 89 S HA 0.360 4.835 4.470 0.007 0.000 0.293 89 S C 1.481 175.984 174.600 -0.162 0.000 1.292 89 S CA 0.644 58.567 58.200 -0.462 0.000 1.063 89 S CB 0.711 63.739 63.200 -0.287 0.000 0.831 89 S HN 2.454 nan 8.310 nan 0.000 0.499 90 G N 1.498 110.268 108.800 -0.050 0.000 2.175 90 G HA2 -0.255 3.710 3.960 0.007 0.000 0.265 90 G HA3 -0.255 3.710 3.960 0.007 0.000 0.265 90 G C -0.089 174.816 174.900 0.008 0.000 0.979 90 G CA 0.639 45.736 45.100 -0.004 0.000 0.663 90 G HN 0.833 nan 8.290 nan 0.000 0.533 91 E N -0.379 119.832 120.200 0.018 0.000 2.267 91 E HA 0.664 5.018 4.350 0.007 0.000 0.258 91 E C 0.215 176.859 176.600 0.073 0.000 1.074 91 E CA -0.471 55.953 56.400 0.039 0.000 0.915 91 E CB 1.024 30.746 29.700 0.037 0.000 1.186 91 E HN 0.469 nan 8.360 nan 0.000 0.439 92 K N 0.374 120.809 120.400 0.058 0.000 2.546 92 K HA 0.565 4.890 4.320 0.007 0.000 0.264 92 K C -1.977 174.646 176.600 0.038 0.000 0.937 92 K CA -0.759 55.559 56.287 0.052 0.000 0.833 92 K CB 2.158 34.672 32.500 0.023 0.000 1.378 92 K HN 0.339 nan 8.250 nan 0.000 0.432 93 D N 0.316 120.732 120.400 0.027 0.000 2.717 93 D HA 0.456 5.100 4.640 0.007 0.000 0.223 93 D C -1.534 174.742 176.300 -0.040 0.000 1.240 93 D CA -0.274 53.730 54.000 0.007 0.000 0.801 93 D CB 2.552 43.376 40.800 0.040 0.000 1.556 93 D HN 0.567 nan 8.370 nan 0.000 0.462 94 S N 0.537 116.200 115.700 -0.061 0.000 2.568 94 S HA 0.841 5.316 4.470 0.007 0.000 0.302 94 S C -1.355 173.188 174.600 -0.095 0.000 1.082 94 S CA -0.714 57.419 58.200 -0.110 0.000 1.009 94 S CB 1.915 65.046 63.200 -0.116 0.000 1.069 94 S HN 0.390 nan 8.310 nan 0.000 0.500 95 V N 1.917 121.757 119.914 -0.123 0.000 2.969 95 V HA 0.627 4.752 4.120 0.007 0.000 0.304 95 V C -1.037 175.036 176.094 -0.035 0.000 1.192 95 V CA -0.199 62.069 62.300 -0.052 0.000 0.962 95 V CB 2.479 34.306 31.823 0.006 0.000 1.045 95 V HN 0.926 nan 8.190 nan 0.000 0.428 96 T N 6.766 121.325 114.554 0.009 0.000 2.888 96 T HA 0.850 5.204 4.350 0.007 0.000 0.284 96 T C -0.969 173.823 174.700 0.155 0.000 1.017 96 T CA -0.140 61.951 62.100 -0.016 0.000 1.022 96 T CB 1.206 70.025 68.868 -0.082 0.000 1.013 96 T HN 0.740 nan 8.240 nan 0.000 0.465 97 F N -0.959 119.013 119.950 0.036 0.000 2.662 97 F HA 0.656 5.188 4.527 0.007 0.000 0.312 97 F C -0.981 174.852 175.800 0.055 0.000 1.113 97 F CA -1.624 56.410 58.000 0.056 0.000 0.951 97 F CB 0.438 39.493 39.000 0.092 0.000 1.344 97 F HN 0.264 nan 8.300 nan 0.000 0.462 98 D N 1.387 121.932 120.400 0.242 0.000 2.389 98 D HA 0.233 4.878 4.640 0.007 0.000 0.263 98 D C 1.068 177.462 176.300 0.157 0.000 1.255 98 D CA 0.343 54.425 54.000 0.136 0.000 0.914 98 D CB 1.460 42.341 40.800 0.135 0.000 1.116 98 D HN 0.506 nan 8.370 nan 0.000 0.502 99 V N 2.653 122.578 119.914 0.018 0.000 2.720 99 V HA -0.224 3.901 4.120 0.007 0.000 0.256 99 V C 2.289 178.419 176.094 0.060 0.000 1.082 99 V CA 1.837 64.151 62.300 0.023 0.000 1.101 99 V CB -0.517 31.286 31.823 -0.034 0.000 0.693 99 V HN 0.685 nan 8.190 nan 0.000 0.479 100 S N 0.144 115.880 115.700 0.061 0.000 2.469 100 S HA -0.191 4.283 4.470 0.007 0.000 0.238 100 S C 1.766 176.413 174.600 0.078 0.000 0.998 100 S CA 1.058 59.294 58.200 0.060 0.000 0.957 100 S CB -0.441 62.789 63.200 0.051 0.000 0.764 100 S HN 0.661 nan 8.310 nan 0.000 0.514 101 K N 0.500 120.962 120.400 0.102 0.000 2.439 101 K HA 0.201 4.525 4.320 0.007 0.000 0.197 101 K C -0.032 176.610 176.600 0.069 0.000 1.041 101 K CA 0.355 56.699 56.287 0.094 0.000 0.970 101 K CB -0.237 32.331 32.500 0.113 0.000 0.773 101 K HN 0.445 nan 8.250 nan 0.000 0.479 102 L N 1.360 122.613 121.223 0.049 0.000 2.282 102 L HA 0.310 4.654 4.340 0.007 0.000 0.288 102 L C -0.230 176.739 176.870 0.164 0.000 1.033 102 L CA -0.709 54.145 54.840 0.022 0.000 0.807 102 L CB 1.377 43.346 42.059 -0.151 0.000 1.209 102 L HN -0.121 nan 8.230 nan 0.000 0.423 103 K N 2.299 122.880 120.400 0.302 0.000 2.159 103 K HA 0.271 4.596 4.320 0.007 0.000 0.266 103 K C -0.383 176.326 176.600 0.182 0.000 0.975 103 K CA -0.654 55.746 56.287 0.188 0.000 0.865 103 K CB 1.438 34.022 32.500 0.140 0.000 1.087 103 K HN 0.472 nan 8.250 nan 0.000 0.446 104 E N 1.107 121.374 120.200 0.112 0.000 2.413 104 E HA 0.061 4.416 4.350 0.007 0.000 0.263 104 E C 0.711 177.348 176.600 0.062 0.000 1.015 104 E CA 1.651 58.105 56.400 0.090 0.000 0.916 104 E CB 0.456 30.192 29.700 0.059 0.000 0.947 104 E HN 0.799 nan 8.360 nan 0.000 0.440 105 G N 2.897 111.727 108.800 0.049 0.000 2.212 105 G HA2 -0.371 3.594 3.960 0.007 0.000 0.266 105 G HA3 -0.371 3.594 3.960 0.007 0.000 0.266 105 G C 0.244 175.126 174.900 -0.031 0.000 0.978 105 G CA 0.652 45.759 45.100 0.012 0.000 0.632 105 G HN 0.581 nan 8.290 nan 0.000 0.537 106 E N 1.019 121.186 120.200 -0.056 0.000 2.319 106 E HA 0.571 4.926 4.350 0.007 0.000 0.268 106 E C 0.699 177.093 176.600 -0.343 0.000 1.050 106 E CA -0.605 55.661 56.400 -0.224 0.000 0.878 106 E CB 0.319 29.827 29.700 -0.321 0.000 1.066 106 E HN 0.519 nan 8.360 nan 0.000 0.406 107 Q N 2.447 122.019 119.800 -0.381 0.000 2.256 107 Q HA 0.334 4.679 4.340 0.007 0.000 0.257 107 Q C -1.186 174.556 176.000 -0.429 0.000 0.936 107 Q CA -0.734 54.903 55.803 -0.278 0.000 0.903 107 Q CB 1.230 29.891 28.738 -0.128 0.000 1.263 107 Q HN 0.461 nan 8.270 nan 0.000 0.440 108 Y N 1.028 121.337 120.300 0.015 0.000 2.524 108 Y HA 0.571 5.125 4.550 0.007 0.000 0.344 108 Y C 0.006 175.917 175.900 0.018 0.000 1.012 108 Y CA -1.073 57.037 58.100 0.016 0.000 1.068 108 Y CB 2.163 40.633 38.460 0.016 0.000 1.249 108 Y HN 0.487 nan 8.280 nan 0.000 0.468 109 M N 3.591 123.306 119.600 0.190 0.000 2.464 109 M HA 0.407 4.892 4.480 0.007 0.000 0.308 109 M C -1.262 175.070 176.300 0.053 0.000 1.127 109 M CA -0.749 54.610 55.300 0.098 0.000 0.913 109 M CB 2.019 34.684 32.600 0.109 0.000 1.689 109 M HN 0.662 nan 8.290 nan 0.000 0.445 110 F N 1.594 121.463 119.950 -0.136 0.000 2.458 110 F HA 0.960 5.491 4.527 0.007 0.000 0.330 110 F C -1.018 174.625 175.800 -0.262 0.000 1.082 110 F CA -1.129 56.489 58.000 -0.638 0.000 0.995 110 F CB 1.023 39.422 39.000 -1.001 0.000 1.170 110 F HN 0.513 nan 8.300 nan 0.000 0.478 111 F N 0.293 120.193 119.950 -0.083 0.000 2.770 111 F HA 0.534 5.065 4.527 0.006 0.000 0.313 111 F C -1.282 174.677 175.800 0.265 0.000 1.154 111 F CA -1.895 56.190 58.000 0.142 0.000 0.923 111 F CB 0.246 39.253 39.000 0.012 0.000 1.301 111 F HN 0.887 nan 8.300 nan 0.000 0.449 112 C N 1.540 121.179 119.300 0.565 0.000 2.401 112 C HA 0.650 5.114 4.460 0.007 0.000 0.365 112 C C 1.401 176.678 174.990 0.478 0.000 1.250 112 C CA 0.677 59.990 59.018 0.493 0.000 2.131 112 C CB 0.732 28.759 27.740 0.479 0.000 2.445 112 C HN 1.050 nan 8.230 nan 0.000 0.550 113 T N 2.117 116.914 114.554 0.406 0.000 3.105 113 T HA 0.178 4.532 4.350 0.007 0.000 0.253 113 T C 0.162 174.946 174.700 0.140 0.000 1.047 113 T CA -0.233 62.048 62.100 0.303 0.000 0.944 113 T CB -0.401 68.646 68.868 0.297 0.000 1.016 113 T HN 0.648 nan 8.240 nan 0.000 0.544 114 F N 3.717 123.648 119.950 -0.032 0.000 2.563 114 F HA 0.302 4.832 4.527 0.005 0.000 0.363 114 F C -2.230 173.253 175.800 -0.529 0.000 1.123 114 F CA -2.248 55.482 58.000 -0.449 0.000 1.307 114 F CB 0.454 39.089 39.000 -0.609 0.000 1.115 114 F HN -0.049 nan 8.300 nan 0.000 0.592 115 P HA 0.069 nan 4.420 nan 0.000 0.258 115 P C 0.298 177.498 177.300 -0.167 0.000 1.172 115 P CA 1.656 64.391 63.100 -0.608 0.000 0.762 115 P CB 0.104 31.326 31.700 -0.797 0.000 0.764 116 G N 2.360 111.143 108.800 -0.028 0.000 2.148 116 G HA2 -0.317 3.648 3.960 0.007 0.000 0.254 116 G HA3 -0.317 3.648 3.960 0.007 0.000 0.254 116 G C 0.865 175.921 174.900 0.260 0.000 0.981 116 G CA 0.156 45.317 45.100 0.102 0.000 0.670 116 G HN 0.703 nan 8.290 nan 0.000 0.528 117 H N -0.043 119.080 119.070 0.088 0.000 2.582 117 H HA 0.058 4.617 4.556 0.005 0.000 0.269 117 H C 2.788 178.144 175.328 0.047 0.000 0.962 117 H CA 0.799 56.904 56.048 0.095 0.000 1.230 117 H CB 0.342 30.221 29.762 0.194 0.000 1.445 117 H HN 0.609 nan 8.280 nan 0.000 0.528 118 S N 0.838 116.640 115.700 0.170 0.000 2.442 118 S HA -0.117 4.357 4.470 0.007 0.000 0.236 118 S C 2.198 176.810 174.600 0.020 0.000 1.007 118 S CA 0.735 58.995 58.200 0.100 0.000 0.965 118 S CB -0.106 63.081 63.200 -0.022 0.000 0.773 118 S HN 0.392 nan 8.310 nan 0.000 0.504 119 A N 1.312 124.131 122.820 -0.001 0.000 1.970 119 A HA 0.287 4.612 4.320 0.007 0.000 0.216 119 A C 2.247 179.809 177.584 -0.035 0.000 1.170 119 A CA 0.759 52.779 52.037 -0.028 0.000 0.645 119 A CB -0.413 18.570 19.000 -0.028 0.000 0.816 119 A HN 0.482 nan 8.150 nan 0.000 0.447 120 L N -0.962 120.229 121.223 -0.052 0.000 2.145 120 L HA 0.165 4.510 4.340 0.007 0.000 0.201 120 L C 0.260 177.053 176.870 -0.129 0.000 1.075 120 L CA 1.002 55.783 54.840 -0.098 0.000 0.773 120 L CB -0.837 41.132 42.059 -0.150 0.000 0.936 120 L HN 0.281 nan 8.230 nan 0.000 0.451 121 L N 1.325 122.441 121.223 -0.178 0.000 2.328 121 L HA 0.189 4.534 4.340 0.007 0.000 0.280 121 L C -0.073 176.923 176.870 0.211 0.000 1.111 121 L CA 0.249 54.910 54.840 -0.297 0.000 0.909 121 L CB 0.009 41.628 42.059 -0.733 0.000 1.277 121 L HN 0.206 nan 8.230 nan 0.000 0.433 122 K N 0.923 121.474 120.400 0.252 0.000 2.614 122 K HA 0.981 5.305 4.320 0.007 0.000 0.293 122 K C -0.655 175.715 176.600 -0.383 0.000 1.045 122 K CA -1.078 55.209 56.287 0.001 0.000 0.880 122 K CB 1.532 34.015 32.500 -0.029 0.000 1.552 122 K HN 0.228 nan 8.250 nan 0.000 0.404 123 G N -0.279 107.922 108.800 -0.999 0.000 2.356 123 G HA2 0.423 4.387 3.960 0.007 0.000 0.294 123 G HA3 0.423 4.387 3.960 0.007 0.000 0.294 123 G C -1.580 172.900 174.900 -0.699 0.000 1.423 123 G CA -0.792 43.759 45.100 -0.915 0.000 0.806 123 G HN 0.514 nan 8.290 nan 0.000 0.527 124 T N 0.251 114.716 114.554 -0.148 0.000 2.882 124 T HA 0.584 4.939 4.350 0.007 0.000 0.287 124 T C -0.295 174.563 174.700 0.264 0.000 0.992 124 T CA -0.048 62.080 62.100 0.046 0.000 1.076 124 T CB 1.351 70.255 68.868 0.059 0.000 0.961 124 T HN 0.663 nan 8.240 nan 0.000 0.490 125 L N 2.826 124.207 121.223 0.263 0.000 2.381 125 L HA 0.672 5.017 4.340 0.007 0.000 0.274 125 L C -0.759 176.246 176.870 0.225 0.000 0.988 125 L CA -0.137 54.864 54.840 0.269 0.000 0.824 125 L CB 1.744 43.966 42.059 0.272 0.000 1.263 125 L HN 0.643 nan 8.230 nan 0.000 0.410 126 T N 4.927 119.565 114.554 0.141 0.000 2.900 126 T HA 0.396 4.751 4.350 0.007 0.000 0.295 126 T C -1.007 173.733 174.700 0.067 0.000 1.044 126 T CA -0.577 61.608 62.100 0.141 0.000 0.995 126 T CB 1.954 70.883 68.868 0.102 0.000 1.072 126 T HN 0.475 nan 8.240 nan 0.000 0.473 127 L N 3.015 124.294 121.223 0.094 0.000 2.260 127 L HA 0.551 4.895 4.340 0.007 0.000 0.289 127 L C -0.013 176.881 176.870 0.041 0.000 1.057 127 L CA -0.232 54.633 54.840 0.043 0.000 0.811 127 L CB 0.891 42.992 42.059 0.070 0.000 1.184 127 L HN 0.702 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.411 120.400 0.019 0.000 2.780 128 K HA 0.000 4.324 4.320 0.007 0.000 0.191 128 K CA 0.000 56.301 56.287 0.023 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543