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 5azu_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.533 177.584 -0.085 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 E N -1.951 118.234 120.200 -0.024 0.000 3.679 2 E HA -0.351 3.999 4.350 0.001 0.000 0.309 2 E C 0.985 177.614 176.600 0.049 0.000 1.318 2 E CA 2.147 58.568 56.400 0.034 0.000 1.822 2 E CB -1.737 27.968 29.700 0.008 0.000 1.689 2 E HN 1.117 nan 8.360 nan 0.000 0.355 3 c N 2.240 120.805 118.600 -0.058 0.000 2.507 3 c HA 0.299 4.870 4.570 0.001 0.000 0.301 3 c C 0.733 174.404 174.090 -0.698 0.000 1.351 3 c CA 0.329 56.565 56.329 -0.156 0.000 1.650 3 c CB -2.175 40.273 42.510 -0.103 0.000 1.676 3 c HN 0.414 nan 8.230 nan 0.000 0.594 4 S N -1.475 113.762 115.700 -0.772 0.000 2.570 4 S HA 0.738 5.208 4.470 0.001 0.000 0.270 4 S C -1.330 172.873 174.600 -0.661 0.000 1.149 4 S CA -0.606 57.034 58.200 -0.933 0.000 0.837 4 S CB 1.761 64.651 63.200 -0.516 0.000 1.124 4 S HN 0.054 nan 8.310 nan 0.000 0.465 5 V N 0.946 120.515 119.914 -0.576 0.000 2.925 5 V HA 0.589 4.710 4.120 0.001 0.000 0.311 5 V C -1.915 173.999 176.094 -0.300 0.000 1.104 5 V CA -0.652 61.468 62.300 -0.301 0.000 0.954 5 V CB 2.171 33.908 31.823 -0.143 0.000 1.022 5 V HN 1.067 nan 8.190 nan 0.000 0.427 6 D N 5.752 126.025 120.400 -0.211 0.000 2.256 6 D HA 0.593 5.234 4.640 0.001 0.000 0.240 6 D C -0.559 175.640 176.300 -0.168 0.000 1.062 6 D CA 0.168 54.057 54.000 -0.185 0.000 0.832 6 D CB 2.128 42.854 40.800 -0.124 0.000 1.135 6 D HN 0.421 nan 8.370 nan 0.000 0.484 7 I N 1.260 121.717 120.570 -0.187 0.000 2.785 7 I HA 0.279 4.449 4.170 0.001 0.000 0.302 7 I C -0.295 175.802 176.117 -0.034 0.000 1.069 7 I CA -0.884 60.325 61.300 -0.152 0.000 1.045 7 I CB 2.244 40.045 38.000 -0.330 0.000 1.236 7 I HN 0.212 nan 8.210 nan 0.000 0.429 8 Q N 3.183 123.016 119.800 0.056 0.000 2.389 8 Q HA 0.772 5.112 4.340 0.001 0.000 0.277 8 Q C -1.050 175.064 176.000 0.189 0.000 1.082 8 Q CA -1.060 54.808 55.803 0.107 0.000 0.810 8 Q CB 2.749 31.524 28.738 0.062 0.000 1.374 8 Q HN 0.738 nan 8.270 nan 0.000 0.422 9 G N 1.489 110.321 108.800 0.053 0.000 2.461 9 G HA2 0.535 4.496 3.960 0.001 0.000 0.323 9 G HA3 0.535 4.496 3.960 0.001 0.000 0.323 9 G C -0.937 173.716 174.900 -0.411 0.000 1.229 9 G CA -0.540 44.351 45.100 -0.349 0.000 0.941 9 G HN 0.758 nan 8.290 nan 0.000 0.477 10 N N -0.142 118.359 118.700 -0.331 0.000 2.989 10 N HA 0.325 5.065 4.740 0.001 0.000 0.338 10 N C 0.033 175.539 175.510 -0.007 0.000 1.369 10 N CA -0.886 52.087 53.050 -0.128 0.000 0.794 10 N CB 0.798 39.260 38.487 -0.042 0.000 1.359 10 N HN 0.146 nan 8.380 nan 0.000 0.609 11 D N -1.046 119.396 120.400 0.070 0.000 2.363 11 D HA -0.018 4.622 4.640 0.001 0.000 0.220 11 D C 0.337 176.638 176.300 0.002 0.000 0.994 11 D CA 0.737 54.783 54.000 0.078 0.000 0.890 11 D CB 0.042 40.893 40.800 0.084 0.000 0.906 11 D HN 0.404 nan 8.370 nan 0.000 0.530 12 Q N -0.229 119.552 119.800 -0.031 0.000 2.222 12 Q HA 0.158 4.499 4.340 0.001 0.000 0.206 12 Q C 0.669 176.600 176.000 -0.114 0.000 0.877 12 Q CA -0.326 55.443 55.803 -0.056 0.000 0.958 12 Q CB 0.116 28.831 28.738 -0.040 0.000 1.075 12 Q HN 0.314 nan 8.270 nan 0.000 0.483 13 M N 0.487 119.988 119.600 -0.165 0.000 2.297 13 M HA -0.298 4.182 4.480 0.001 0.000 0.200 13 M C -1.380 174.733 176.300 -0.312 0.000 0.414 13 M CA 0.839 55.956 55.300 -0.306 0.000 0.449 13 M CB -0.678 31.707 32.600 -0.359 0.000 1.436 13 M HN 0.188 nan 8.290 nan 0.000 0.912 14 Q N -0.068 119.550 119.800 -0.304 0.000 2.389 14 Q HA 0.599 4.939 4.340 0.001 0.000 0.277 14 Q C -1.175 174.684 176.000 -0.235 0.000 1.082 14 Q CA -0.797 54.868 55.803 -0.230 0.000 0.810 14 Q CB 1.781 30.466 28.738 -0.089 0.000 1.374 14 Q HN 0.295 nan 8.270 nan 0.000 0.422 15 F N 1.769 121.685 119.950 -0.057 0.000 2.370 15 F HA 0.139 4.666 4.527 0.000 0.000 0.324 15 F C 1.567 177.385 175.800 0.030 0.000 1.116 15 F CA -0.755 57.247 58.000 0.003 0.000 1.123 15 F CB 0.639 39.740 39.000 0.168 0.000 1.238 15 F HN 0.586 nan 8.300 nan 0.000 0.536 16 N N -0.532 118.323 118.700 0.259 0.000 2.461 16 N HA -0.048 4.692 4.740 0.001 0.000 0.188 16 N C 0.034 175.632 175.510 0.148 0.000 1.134 16 N CA 0.395 53.532 53.050 0.145 0.000 0.878 16 N CB 0.127 38.666 38.487 0.087 0.000 0.972 16 N HN 0.518 nan 8.380 nan 0.000 0.456 17 T N -0.776 113.907 114.554 0.215 0.000 2.894 17 T HA 0.429 4.779 4.350 0.001 0.000 0.309 17 T C -1.210 173.718 174.700 0.380 0.000 1.208 17 T CA -0.750 61.481 62.100 0.218 0.000 1.016 17 T CB 0.871 69.820 68.868 0.136 0.000 1.192 17 T HN 0.123 nan 8.240 nan 0.000 0.491 18 N N 1.215 120.109 118.700 0.324 0.000 2.241 18 N HA 0.580 5.320 4.740 0.001 0.000 0.238 18 N C -0.878 174.792 175.510 0.268 0.000 1.244 18 N CA -0.334 52.886 53.050 0.282 0.000 0.880 18 N CB 1.524 40.088 38.487 0.128 0.000 1.179 18 N HN 0.728 nan 8.380 nan 0.000 0.513 19 A N 0.797 123.852 122.820 0.393 0.000 2.512 19 A HA 0.615 4.936 4.320 0.001 0.000 0.294 19 A C -1.562 176.205 177.584 0.305 0.000 1.054 19 A CA -0.418 51.816 52.037 0.329 0.000 0.756 19 A CB 0.917 20.022 19.000 0.175 0.000 1.293 19 A HN 0.112 nan 8.150 nan 0.000 0.395 20 I N 1.549 122.302 120.570 0.306 0.000 2.545 20 I HA 0.485 4.655 4.170 0.001 0.000 0.292 20 I C -0.304 175.867 176.117 0.090 0.000 1.040 20 I CA -0.453 60.937 61.300 0.150 0.000 1.068 20 I CB 2.793 40.837 38.000 0.073 0.000 1.251 20 I HN 0.592 nan 8.210 nan 0.000 0.424 21 T N 5.090 119.668 114.554 0.040 0.000 2.797 21 T HA 0.460 4.810 4.350 0.001 0.000 0.279 21 T C -0.402 174.236 174.700 -0.104 0.000 0.991 21 T CA -0.455 61.644 62.100 -0.002 0.000 0.979 21 T CB 1.807 70.695 68.868 0.033 0.000 0.943 21 T HN 0.156 nan 8.240 nan 0.000 0.444 22 V N 3.656 123.455 119.914 -0.191 0.000 2.347 22 V HA 0.247 4.368 4.120 0.001 0.000 0.280 22 V C 0.140 176.173 176.094 -0.102 0.000 1.021 22 V CA -0.911 61.190 62.300 -0.333 0.000 0.847 22 V CB 1.411 32.920 31.823 -0.523 0.000 0.990 22 V HN 0.831 nan 8.190 nan 0.000 0.444 23 D N 3.987 124.377 120.400 -0.016 0.000 2.425 23 D HA 0.078 4.719 4.640 0.001 0.000 0.247 23 D C 1.152 177.455 176.300 0.005 0.000 1.147 23 D CA 0.176 54.183 54.000 0.011 0.000 0.879 23 D CB 1.158 41.979 40.800 0.035 0.000 1.179 23 D HN 0.471 nan 8.370 nan 0.000 0.456 24 K N 1.234 121.638 120.400 0.006 0.000 2.360 24 K HA -0.079 4.242 4.320 0.001 0.000 0.201 24 K C 1.719 178.325 176.600 0.010 0.000 1.046 24 K CA 0.861 57.154 56.287 0.009 0.000 0.945 24 K CB 0.127 32.636 32.500 0.015 0.000 0.750 24 K HN 0.305 nan 8.250 nan 0.000 0.464 25 S N 0.493 116.200 115.700 0.011 0.000 2.481 25 S HA -0.048 4.422 4.470 0.001 0.000 0.231 25 S C 0.898 175.502 174.600 0.007 0.000 0.996 25 S CA 0.225 58.430 58.200 0.009 0.000 0.942 25 S CB -0.245 62.960 63.200 0.008 0.000 0.768 25 S HN 0.272 nan 8.310 nan 0.000 0.520 26 c N 3.042 121.652 118.600 0.015 0.000 2.632 26 c HA 0.227 4.797 4.570 0.001 0.000 0.415 26 c C 1.705 175.793 174.090 -0.003 0.000 1.332 26 c CA -0.599 55.739 56.329 0.015 0.000 1.874 26 c CB 0.146 42.696 42.510 0.067 0.000 2.596 26 c HN 0.511 nan 8.230 nan 0.000 0.590 27 K N 0.947 121.337 120.400 -0.017 0.000 2.211 27 K HA 0.037 4.357 4.320 0.001 0.000 0.201 27 K C 0.565 177.140 176.600 -0.041 0.000 1.052 27 K CA 0.908 57.183 56.287 -0.020 0.000 0.973 27 K CB 0.179 32.667 32.500 -0.020 0.000 0.766 27 K HN 0.703 nan 8.250 nan 0.000 0.466 28 Q N -0.593 119.164 119.800 -0.071 0.000 2.456 28 Q HA 0.429 4.769 4.340 0.001 0.000 0.283 28 Q C -1.739 174.156 176.000 -0.175 0.000 1.084 28 Q CA -0.823 54.896 55.803 -0.141 0.000 0.801 28 Q CB 2.406 31.067 28.738 -0.128 0.000 1.434 28 Q HN -0.048 nan 8.270 nan 0.000 0.419 29 F N 0.146 119.732 119.950 -0.606 0.000 2.569 29 F HA 0.496 5.023 4.527 0.000 0.000 0.312 29 F C -1.021 174.414 175.800 -0.608 0.000 1.109 29 F CA -0.223 57.403 58.000 -0.623 0.000 0.919 29 F CB 2.190 40.715 39.000 -0.792 0.000 1.211 29 F HN 0.325 nan 8.300 nan 0.000 0.446 30 T N 5.054 119.113 114.554 -0.824 0.000 2.807 30 T HA 0.598 4.949 4.350 0.001 0.000 0.279 30 T C -1.140 173.181 174.700 -0.631 0.000 0.993 30 T CA -0.557 61.214 62.100 -0.550 0.000 0.970 30 T CB 1.583 70.202 68.868 -0.416 0.000 0.950 30 T HN 0.324 nan 8.240 nan 0.000 0.441 31 V N 4.729 124.370 119.914 -0.454 0.000 2.384 31 V HA 0.432 4.553 4.120 0.001 0.000 0.287 31 V C -0.336 175.510 176.094 -0.414 0.000 1.020 31 V CA -1.027 60.928 62.300 -0.574 0.000 0.850 31 V CB 1.459 32.682 31.823 -0.999 0.000 0.987 31 V HN 0.774 nan 8.190 nan 0.000 0.436 32 N N 4.490 122.981 118.700 -0.349 0.000 2.444 32 N HA 0.490 5.230 4.740 0.001 0.000 0.262 32 N C -0.939 174.462 175.510 -0.183 0.000 0.974 32 N CA -0.384 52.535 53.050 -0.218 0.000 0.933 32 N CB 2.442 40.822 38.487 -0.178 0.000 1.137 32 N HN 0.535 nan 8.380 nan 0.000 0.498 33 L N 2.043 123.201 121.223 -0.107 0.000 2.317 33 L HA 0.561 4.901 4.340 0.001 0.000 0.281 33 L C -0.057 176.838 176.870 0.042 0.000 1.024 33 L CA -0.232 54.592 54.840 -0.026 0.000 0.810 33 L CB 1.284 43.377 42.059 0.057 0.000 1.240 33 L HN 0.553 nan 8.230 nan 0.000 0.427 34 S N 2.361 118.106 115.700 0.074 0.000 2.599 34 S HA 0.541 5.011 4.470 0.001 0.000 0.287 34 S C -1.028 173.687 174.600 0.190 0.000 1.105 34 S CA -0.719 57.547 58.200 0.110 0.000 0.899 34 S CB 1.494 64.734 63.200 0.067 0.000 1.100 34 S HN 0.747 nan 8.310 nan 0.000 0.482 35 H N 2.531 121.665 119.070 0.106 0.000 2.792 35 H HA 0.435 4.991 4.556 0.001 0.000 0.298 35 H C -2.516 172.864 175.328 0.086 0.000 1.042 35 H CA -2.173 53.957 56.048 0.136 0.000 1.300 35 H CB 1.796 31.648 29.762 0.151 0.000 1.431 35 H HN 0.468 nan 8.280 nan 0.000 0.496 36 P HA 0.155 nan 4.420 nan 0.000 0.255 36 P C 0.566 177.984 177.300 0.196 0.000 1.427 36 P CA 0.096 63.301 63.100 0.175 0.000 0.863 36 P CB 0.286 32.047 31.700 0.102 0.000 1.444 37 G N 0.224 109.243 108.800 0.365 0.000 2.753 37 G HA2 0.232 4.192 3.960 0.001 0.000 0.285 37 G HA3 0.232 4.192 3.960 0.001 0.000 0.285 37 G C 0.542 175.488 174.900 0.076 0.000 1.344 37 G CA -0.427 44.818 45.100 0.242 0.000 1.050 37 G HN -0.039 nan 8.290 nan 0.000 0.532 38 N N -1.085 117.635 118.700 0.034 0.000 2.197 38 N HA 0.135 4.876 4.740 0.001 0.000 0.201 38 N C 0.294 175.769 175.510 -0.059 0.000 1.148 38 N CA -0.022 53.015 53.050 -0.022 0.000 0.883 38 N CB 0.802 39.289 38.487 -0.001 0.000 1.012 38 N HN 0.229 nan 8.380 nan 0.000 0.507 39 L N 3.134 124.322 121.223 -0.058 0.000 2.371 39 L HA 0.307 4.648 4.340 0.001 0.000 0.272 39 L C -1.902 174.869 176.870 -0.164 0.000 1.124 39 L CA -1.492 53.305 54.840 -0.072 0.000 0.816 39 L CB 0.692 42.739 42.059 -0.019 0.000 1.129 39 L HN -0.129 nan 8.230 nan 0.000 0.448 40 P HA 0.036 nan 4.420 nan 0.000 0.274 40 P C 0.004 177.248 177.300 -0.093 0.000 1.237 40 P CA -0.559 62.483 63.100 -0.097 0.000 0.793 40 P CB 1.054 32.732 31.700 -0.036 0.000 0.977 41 K N 2.303 122.668 120.400 -0.059 0.000 2.089 41 K HA -0.241 4.079 4.320 0.001 0.000 0.210 41 K C 1.503 178.175 176.600 0.121 0.000 1.048 41 K CA 2.585 58.877 56.287 0.009 0.000 0.926 41 K CB -0.526 32.010 32.500 0.059 0.000 0.714 41 K HN 0.569 nan 8.250 nan 0.000 0.448 42 N N -0.815 117.978 118.700 0.154 0.000 2.550 42 N HA -0.084 4.656 4.740 0.001 0.000 0.186 42 N C 1.184 176.906 175.510 0.353 0.000 1.110 42 N CA 0.758 53.979 53.050 0.284 0.000 0.912 42 N CB 0.439 39.025 38.487 0.165 0.000 0.968 42 N HN -0.013 nan 8.380 nan 0.000 0.448 43 V N -0.961 119.046 119.914 0.155 0.000 2.908 43 V HA 0.277 4.398 4.120 0.001 0.000 0.240 43 V C 0.736 176.736 176.094 -0.156 0.000 1.117 43 V CA 0.688 63.056 62.300 0.112 0.000 1.133 43 V CB 0.097 31.947 31.823 0.045 0.000 0.857 43 V HN 0.405 nan 8.190 nan 0.000 0.478 44 M N 0.838 120.198 119.600 -0.400 0.000 3.637 44 M HA 0.520 5.000 4.480 0.001 0.000 0.452 44 M C 0.225 176.097 176.300 -0.714 0.000 1.718 44 M CA -0.408 54.552 55.300 -0.566 0.000 0.690 44 M CB 0.255 32.750 32.600 -0.175 0.000 1.448 44 M HN 0.144 nan 8.290 nan 0.000 0.524 45 G N 0.527 108.791 108.800 -0.893 0.000 2.491 45 G HA2 0.406 4.367 3.960 0.001 0.000 0.242 45 G HA3 0.406 4.367 3.960 0.001 0.000 0.242 45 G C -0.824 173.838 174.900 -0.396 0.000 1.266 45 G CA -0.068 44.818 45.100 -0.357 0.000 0.844 45 G HN 0.602 nan 8.290 nan 0.000 0.571 46 H N 0.428 119.608 119.070 0.184 0.000 2.768 46 H HA 0.405 4.961 4.556 0.001 0.000 0.371 46 H C -0.216 175.284 175.328 0.286 0.000 1.151 46 H CA -0.756 55.413 56.048 0.201 0.000 1.165 46 H CB 2.408 32.236 29.762 0.111 0.000 1.722 46 H HN 0.694 nan 8.280 nan 0.000 0.543 47 N N 0.279 119.256 118.700 0.462 0.000 2.571 47 N HA 0.192 4.932 4.740 0.001 0.000 0.273 47 N C -1.586 174.227 175.510 0.505 0.000 1.340 47 N CA -0.953 52.347 53.050 0.416 0.000 0.789 47 N CB 1.743 40.427 38.487 0.329 0.000 1.514 47 N HN 0.608 nan 8.380 nan 0.000 0.499 48 W N 1.077 122.510 121.300 0.221 0.000 2.411 48 W HA 0.694 5.354 4.660 0.000 0.000 0.317 48 W C -1.811 174.717 176.519 0.014 0.000 1.030 48 W CA -0.536 56.887 57.345 0.130 0.000 1.239 48 W CB 1.059 30.517 29.460 -0.002 0.000 1.304 48 W HN 0.337 nan 8.180 nan 0.000 0.437 49 V N 7.796 127.369 119.914 -0.570 0.000 2.588 49 V HA 0.451 4.571 4.120 0.001 0.000 0.304 49 V C -0.943 174.442 176.094 -1.183 0.000 1.042 49 V CA -1.018 60.859 62.300 -0.705 0.000 0.877 49 V CB 1.485 32.854 31.823 -0.756 0.000 0.996 49 V HN 0.425 nan 8.190 nan 0.000 0.425 50 L N 5.053 125.799 121.223 -0.796 0.000 2.329 50 L HA 0.937 5.277 4.340 0.001 0.000 0.279 50 L C 0.058 176.815 176.870 -0.189 0.000 1.014 50 L CA 0.671 55.154 54.840 -0.595 0.000 0.814 50 L CB 1.814 43.502 42.059 -0.618 0.000 1.257 50 L HN 0.945 nan 8.230 nan 0.000 0.424 51 S N 0.988 116.733 115.700 0.075 0.000 2.672 51 S HA 0.664 5.135 4.470 0.001 0.000 0.271 51 S C -0.407 174.351 174.600 0.265 0.000 1.171 51 S CA -0.210 58.101 58.200 0.185 0.000 0.817 51 S CB 0.829 64.181 63.200 0.254 0.000 1.150 51 S HN 0.879 nan 8.310 nan 0.000 0.478 52 T N -1.062 113.605 114.554 0.188 0.000 2.860 52 T HA 0.604 4.954 4.350 0.001 0.000 0.299 52 T C 1.653 176.355 174.700 0.003 0.000 1.045 52 T CA -0.181 61.941 62.100 0.037 0.000 1.071 52 T CB 0.466 69.293 68.868 -0.068 0.000 0.985 52 T HN 1.391 nan 8.240 nan 0.000 0.537 53 A N 1.510 124.290 122.820 -0.067 0.000 1.940 53 A HA 0.128 4.449 4.320 0.001 0.000 0.219 53 A C 2.629 180.161 177.584 -0.086 0.000 1.176 53 A CA 1.785 53.779 52.037 -0.072 0.000 0.631 53 A CB -1.501 17.448 19.000 -0.086 0.000 0.814 53 A HN 1.263 nan 8.150 nan 0.000 0.446 54 A N -0.617 122.155 122.820 -0.080 0.000 2.015 54 A HA -0.107 4.213 4.320 0.001 0.000 0.219 54 A C 1.505 179.052 177.584 -0.061 0.000 1.163 54 A CA 1.692 53.687 52.037 -0.070 0.000 0.646 54 A CB -0.294 18.669 19.000 -0.061 0.000 0.806 54 A HN 0.433 nan 8.150 nan 0.000 0.448 55 D N -1.337 119.037 120.400 -0.043 0.000 2.349 55 D HA 0.059 4.699 4.640 0.001 0.000 0.214 55 D C 1.622 177.885 176.300 -0.063 0.000 1.063 55 D CA 0.192 54.175 54.000 -0.027 0.000 0.847 55 D CB -0.016 40.797 40.800 0.020 0.000 0.933 55 D HN 0.535 nan 8.370 nan 0.000 0.513 56 M N 0.391 119.902 119.600 -0.148 0.000 2.080 56 M HA -0.285 4.195 4.480 0.001 0.000 0.260 56 M C 2.109 178.172 176.300 -0.395 0.000 1.068 56 M CA 1.660 56.709 55.300 -0.418 0.000 1.109 56 M CB 0.169 32.419 32.600 -0.583 0.000 1.342 56 M HN -0.179 nan 8.290 nan 0.000 0.405 57 Q N 0.145 119.793 119.800 -0.254 0.000 2.096 57 Q HA -0.095 4.245 4.340 0.001 0.000 0.204 57 Q C 1.822 177.748 176.000 -0.123 0.000 0.982 57 Q CA 2.395 58.086 55.803 -0.187 0.000 0.850 57 Q CB -0.921 27.738 28.738 -0.131 0.000 0.901 57 Q HN 0.662 nan 8.270 nan 0.000 0.422 58 G N -0.691 108.056 108.800 -0.088 0.000 2.418 58 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 58 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 58 G C 1.451 176.338 174.900 -0.021 0.000 1.158 58 G CA 0.971 46.044 45.100 -0.045 0.000 0.771 58 G HN 0.308 nan 8.290 nan 0.000 0.545 59 V N 0.372 120.283 119.914 -0.006 0.000 2.295 59 V HA -0.164 3.956 4.120 0.001 0.000 0.246 59 V C 3.016 179.156 176.094 0.078 0.000 1.049 59 V CA 1.449 63.792 62.300 0.073 0.000 1.024 59 V CB -0.346 31.605 31.823 0.213 0.000 0.648 59 V HN 0.239 nan 8.190 nan 0.000 0.447 60 V N -0.062 119.851 119.914 -0.002 0.000 2.295 60 V HA -0.279 3.841 4.120 0.001 0.000 0.246 60 V C 2.580 178.669 176.094 -0.010 0.000 1.049 60 V CA 2.749 65.046 62.300 -0.005 0.000 1.024 60 V CB -0.882 30.857 31.823 -0.141 0.000 0.648 60 V HN 0.634 nan 8.190 nan 0.000 0.447 61 T N -0.631 113.904 114.554 -0.031 0.000 2.777 61 T HA -0.164 4.186 4.350 0.001 0.000 0.266 61 T C 1.622 176.320 174.700 -0.003 0.000 1.040 61 T CA 1.574 63.660 62.100 -0.024 0.000 1.141 61 T CB -0.335 68.513 68.868 -0.033 0.000 0.868 61 T HN 0.454 nan 8.240 nan 0.000 0.444 62 D N 0.809 121.212 120.400 0.005 0.000 2.224 62 D HA 0.031 4.672 4.640 0.001 0.000 0.205 62 D C 2.336 178.655 176.300 0.031 0.000 0.965 62 D CA 0.858 54.866 54.000 0.013 0.000 0.852 62 D CB -0.651 40.156 40.800 0.010 0.000 0.947 62 D HN 0.465 nan 8.370 nan 0.000 0.494 63 G N 1.054 109.885 108.800 0.052 0.000 2.421 63 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 63 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 63 G C 1.575 176.561 174.900 0.144 0.000 1.171 63 G CA 0.703 45.858 45.100 0.091 0.000 0.775 63 G HN 0.200 nan 8.290 nan 0.000 0.543 64 M N 0.914 120.567 119.600 0.088 0.000 2.080 64 M HA -0.069 4.411 4.480 0.001 0.000 0.260 64 M C 2.777 179.143 176.300 0.111 0.000 1.068 64 M CA 1.979 57.323 55.300 0.073 0.000 1.109 64 M CB -0.165 32.413 32.600 -0.038 0.000 1.342 64 M HN 0.280 nan 8.290 nan 0.000 0.405 65 A N -0.647 122.202 122.820 0.049 0.000 2.024 65 A HA -0.135 4.185 4.320 0.001 0.000 0.220 65 A C 2.040 179.634 177.584 0.016 0.000 1.164 65 A CA 2.092 54.145 52.037 0.027 0.000 0.643 65 A CB -0.778 18.227 19.000 0.009 0.000 0.806 65 A HN 0.648 nan 8.150 nan 0.000 0.451 66 S N -1.159 114.551 115.700 0.017 0.000 2.453 66 S HA 0.362 4.833 4.470 0.001 0.000 0.231 66 S C 1.223 175.756 174.600 -0.112 0.000 1.005 66 S CA 0.756 58.935 58.200 -0.034 0.000 0.949 66 S CB -0.536 62.647 63.200 -0.029 0.000 0.774 66 S HN 1.737 nan 8.310 nan 0.000 0.510 67 G N 0.877 109.581 108.800 -0.159 0.000 2.757 67 G HA2 -0.157 3.803 3.960 0.001 0.000 0.638 67 G HA3 -0.157 3.803 3.960 0.001 0.000 0.638 67 G C 0.113 174.436 174.900 -0.962 0.000 1.344 67 G CA -0.227 44.634 45.100 -0.400 0.000 0.855 67 G HN 0.284 nan 8.290 nan 0.000 0.537 68 L N -0.122 120.549 121.223 -0.920 0.000 2.083 68 L HA 0.060 4.400 4.340 0.001 0.000 0.209 68 L C 2.375 179.015 176.870 -0.384 0.000 1.083 68 L CA 2.934 57.305 54.840 -0.783 0.000 0.752 68 L CB -0.587 41.295 42.059 -0.295 0.000 0.899 68 L HN 0.672 nan 8.230 nan 0.000 0.433 69 D N -0.366 119.885 120.400 -0.248 0.000 2.265 69 D HA -0.156 4.485 4.640 0.001 0.000 0.208 69 D C 1.076 177.305 176.300 -0.118 0.000 0.977 69 D CA 0.871 54.789 54.000 -0.137 0.000 0.871 69 D CB 0.190 40.932 40.800 -0.097 0.000 0.925 69 D HN 0.328 nan 8.370 nan 0.000 0.485 70 K N 0.943 121.243 120.400 -0.167 0.000 2.437 70 K HA 0.027 4.347 4.320 0.001 0.000 0.205 70 K C -0.254 176.292 176.600 -0.089 0.000 1.026 70 K CA -0.127 56.096 56.287 -0.107 0.000 1.153 70 K CB 0.451 32.891 32.500 -0.100 0.000 0.863 70 K HN -0.074 nan 8.250 nan 0.000 0.502 71 D N 0.495 120.831 120.400 -0.108 0.000 2.751 71 D HA -0.220 4.420 4.640 0.001 0.000 0.233 71 D C -0.724 175.628 176.300 0.086 0.000 1.149 71 D CA 0.612 54.614 54.000 0.004 0.000 0.682 71 D CB -1.746 39.109 40.800 0.090 0.000 1.068 71 D HN 0.279 nan 8.370 nan 0.000 0.429 72 Y N -2.458 117.838 120.300 -0.006 0.000 3.225 72 Y HA -0.266 4.285 4.550 0.002 0.000 0.211 72 Y C 0.467 176.356 175.900 -0.018 0.000 1.223 72 Y CA 0.626 58.706 58.100 -0.034 0.000 1.284 72 Y CB -1.357 37.067 38.460 -0.060 0.000 1.367 72 Y HN 0.384 nan 8.280 nan 0.000 0.566 73 L N 0.126 121.377 121.223 0.047 0.000 2.464 73 L HA 0.329 4.669 4.340 0.001 0.000 0.266 73 L C 0.074 176.924 176.870 -0.032 0.000 0.965 73 L CA -1.128 53.707 54.840 -0.008 0.000 0.833 73 L CB 2.120 44.106 42.059 -0.122 0.000 1.296 73 L HN 0.049 nan 8.230 nan 0.000 0.405 74 K N 4.143 124.531 120.400 -0.020 0.000 2.451 74 K HA 0.198 4.518 4.320 0.001 0.000 0.280 74 K C -2.284 174.297 176.600 -0.031 0.000 1.020 74 K CA -1.126 55.150 56.287 -0.018 0.000 1.008 74 K CB 0.742 33.239 32.500 -0.005 0.000 0.917 74 K HN 0.167 nan 8.250 nan 0.000 0.478 75 P HA -0.067 nan 4.420 nan 0.000 0.263 75 P C -1.165 176.135 177.300 -0.000 0.000 1.195 75 P CA 0.505 63.599 63.100 -0.010 0.000 0.762 75 P CB 0.345 32.043 31.700 -0.004 0.000 0.799 76 D N 0.247 120.653 120.400 0.011 0.000 2.708 76 D HA -0.190 4.450 4.640 0.001 0.000 0.236 76 D C -0.066 176.246 176.300 0.019 0.000 1.146 76 D CA 0.975 54.991 54.000 0.026 0.000 0.662 76 D CB -0.750 40.067 40.800 0.028 0.000 1.059 76 D HN 0.466 nan 8.370 nan 0.000 0.428 77 D N 0.403 120.806 120.400 0.006 0.000 2.382 77 D HA 0.040 4.681 4.640 0.001 0.000 0.259 77 D C 1.298 177.614 176.300 0.026 0.000 1.224 77 D CA 0.388 54.394 54.000 0.010 0.000 0.894 77 D CB 0.798 41.597 40.800 -0.001 0.000 1.127 77 D HN 0.170 nan 8.370 nan 0.000 0.487 78 S N 3.885 119.603 115.700 0.030 0.000 2.481 78 S HA -0.089 4.381 4.470 0.001 0.000 0.231 78 S C 1.571 176.196 174.600 0.042 0.000 0.996 78 S CA 0.297 58.519 58.200 0.037 0.000 0.942 78 S CB 0.047 63.266 63.200 0.031 0.000 0.768 78 S HN 0.510 nan 8.310 nan 0.000 0.520 79 R N 0.755 121.280 120.500 0.042 0.000 2.280 79 R HA 0.174 4.514 4.340 0.001 0.000 0.207 79 R C -0.232 176.107 176.300 0.064 0.000 1.043 79 R CA 0.264 56.396 56.100 0.053 0.000 1.006 79 R CB -0.201 30.130 30.300 0.052 0.000 0.885 79 R HN 0.275 nan 8.270 nan 0.000 0.467 80 V N 1.903 121.850 119.914 0.054 0.000 2.408 80 V HA 0.060 4.181 4.120 0.001 0.000 0.267 80 V C 1.444 177.561 176.094 0.039 0.000 1.047 80 V CA 0.020 62.347 62.300 0.045 0.000 0.937 80 V CB 1.225 33.069 31.823 0.036 0.000 0.999 80 V HN 0.184 nan 8.190 nan 0.000 0.472 81 I N 3.606 124.164 120.570 -0.019 0.000 2.353 81 I HA 0.126 4.297 4.170 0.001 0.000 0.248 81 I C 1.080 177.143 176.117 -0.091 0.000 1.119 81 I CA 1.310 62.564 61.300 -0.076 0.000 1.417 81 I CB 0.114 38.002 38.000 -0.187 0.000 1.078 81 I HN 0.733 nan 8.210 nan 0.000 0.421 82 A N -0.282 122.485 122.820 -0.088 0.000 2.599 82 A HA 0.664 4.984 4.320 0.001 0.000 0.294 82 A C -1.357 176.304 177.584 0.127 0.000 1.055 82 A CA -0.509 51.529 52.037 0.001 0.000 0.683 82 A CB 0.902 19.851 19.000 -0.085 0.000 1.278 82 A HN 0.467 nan 8.150 nan 0.000 0.412 83 H N -1.653 117.494 119.070 0.128 0.000 3.003 83 H HA 0.797 5.353 4.556 0.000 0.000 0.327 83 H C -0.259 175.190 175.328 0.201 0.000 1.353 83 H CA -0.198 55.947 56.048 0.161 0.000 1.142 83 H CB 0.903 30.698 29.762 0.055 0.000 1.864 83 H HN 0.969 nan 8.280 nan 0.000 0.529 84 T N -1.251 113.469 114.554 0.276 0.000 2.910 84 T HA 0.462 4.812 4.350 0.001 0.000 0.279 84 T C 0.123 174.993 174.700 0.282 0.000 0.989 84 T CA -1.222 60.989 62.100 0.185 0.000 0.968 84 T CB 1.117 70.112 68.868 0.213 0.000 1.135 84 T HN 0.653 nan 8.240 nan 0.000 0.562 85 K N -0.177 120.343 120.400 0.201 0.000 2.230 85 K HA 0.360 4.680 4.320 0.001 0.000 0.253 85 K C -0.362 176.373 176.600 0.225 0.000 1.008 85 K CA -0.672 55.737 56.287 0.202 0.000 0.910 85 K CB 0.144 32.726 32.500 0.137 0.000 0.994 85 K HN 0.423 nan 8.250 nan 0.000 0.495 86 L N 3.574 124.925 121.223 0.213 0.000 2.281 86 L HA 0.326 4.666 4.340 0.001 0.000 0.285 86 L C -0.543 176.447 176.870 0.201 0.000 1.074 86 L CA 0.155 55.141 54.840 0.243 0.000 0.817 86 L CB 0.151 42.367 42.059 0.261 0.000 1.168 86 L HN 0.471 nan 8.230 nan 0.000 0.434 87 I N 1.708 122.410 120.570 0.219 0.000 2.797 87 I HA 0.959 5.129 4.170 0.001 0.000 0.307 87 I C 0.226 176.442 176.117 0.165 0.000 1.033 87 I CA -0.652 60.754 61.300 0.176 0.000 1.071 87 I CB 1.914 40.027 38.000 0.189 0.000 1.255 87 I HN 0.599 nan 8.210 nan 0.000 0.445 88 G N 1.382 110.207 108.800 0.041 0.000 2.887 88 G HA2 0.392 4.352 3.960 0.001 0.000 0.277 88 G HA3 0.392 4.352 3.960 0.001 0.000 0.277 88 G C -0.767 173.921 174.900 -0.353 0.000 1.346 88 G CA -0.850 44.155 45.100 -0.159 0.000 1.058 88 G HN 0.761 nan 8.290 nan 0.000 0.535 89 S N -0.916 114.437 115.700 -0.579 0.000 2.810 89 S HA 0.309 4.780 4.470 0.001 0.000 0.329 89 S C 1.691 176.199 174.600 -0.153 0.000 1.231 89 S CA 1.555 59.494 58.200 -0.435 0.000 1.042 89 S CB -0.544 62.495 63.200 -0.269 0.000 0.756 89 S HN 2.376 nan 8.310 nan 0.000 0.504 90 G N 3.486 112.252 108.800 -0.056 0.000 2.166 90 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 90 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 90 G C -0.097 174.815 174.900 0.021 0.000 0.986 90 G CA 0.771 45.873 45.100 0.005 0.000 0.683 90 G HN 0.747 nan 8.290 nan 0.000 0.527 91 E N -0.223 119.998 120.200 0.035 0.000 2.239 91 E HA 0.689 5.039 4.350 0.001 0.000 0.261 91 E C 0.396 177.045 176.600 0.082 0.000 1.016 91 E CA -0.540 55.890 56.400 0.050 0.000 0.882 91 E CB 0.957 30.687 29.700 0.050 0.000 1.190 91 E HN 0.558 nan 8.360 nan 0.000 0.415 92 K N 0.197 120.635 120.400 0.064 0.000 2.533 92 K HA 0.664 4.984 4.320 0.001 0.000 0.272 92 K C -1.501 175.128 176.600 0.049 0.000 0.985 92 K CA -0.899 55.425 56.287 0.062 0.000 0.876 92 K CB 2.137 34.657 32.500 0.034 0.000 1.452 92 K HN 0.337 nan 8.250 nan 0.000 0.439 93 D N -0.706 119.716 120.400 0.037 0.000 2.639 93 D HA 0.487 5.128 4.640 0.001 0.000 0.271 93 D C -1.797 174.492 176.300 -0.018 0.000 1.254 93 D CA -0.215 53.799 54.000 0.023 0.000 0.810 93 D CB 2.677 43.513 40.800 0.060 0.000 1.351 93 D HN 0.551 nan 8.370 nan 0.000 0.427 94 S N 0.275 115.956 115.700 -0.033 0.000 2.564 94 S HA 0.779 5.249 4.470 0.001 0.000 0.274 94 S C -1.998 172.565 174.600 -0.061 0.000 1.124 94 S CA -0.561 57.592 58.200 -0.077 0.000 0.869 94 S CB 1.395 64.541 63.200 -0.090 0.000 1.105 94 S HN 0.463 nan 8.310 nan 0.000 0.472 95 V N 3.021 122.888 119.914 -0.079 0.000 2.808 95 V HA 0.782 4.903 4.120 0.001 0.000 0.308 95 V C -1.127 174.957 176.094 -0.016 0.000 1.099 95 V CA -0.102 62.186 62.300 -0.020 0.000 0.920 95 V CB 2.283 34.132 31.823 0.043 0.000 1.014 95 V HN 0.989 nan 8.190 nan 0.000 0.425 96 T N 7.315 121.873 114.554 0.007 0.000 2.824 96 T HA 0.769 5.119 4.350 0.001 0.000 0.282 96 T C -0.896 173.857 174.700 0.089 0.000 0.993 96 T CA -0.145 61.929 62.100 -0.043 0.000 0.967 96 T CB 1.080 69.891 68.868 -0.096 0.000 0.960 96 T HN 0.719 nan 8.240 nan 0.000 0.441 97 F N -0.368 119.600 119.950 0.030 0.000 2.603 97 F HA 0.741 5.268 4.527 0.001 0.000 0.317 97 F C -0.540 175.288 175.800 0.046 0.000 1.066 97 F CA -1.510 56.516 58.000 0.043 0.000 0.941 97 F CB 0.865 39.907 39.000 0.070 0.000 1.291 97 F HN 0.257 nan 8.300 nan 0.000 0.472 98 D N 1.167 121.682 120.400 0.191 0.000 2.348 98 D HA 0.167 4.807 4.640 0.001 0.000 0.253 98 D C 0.943 177.332 176.300 0.149 0.000 1.161 98 D CA -0.001 54.056 54.000 0.095 0.000 0.876 98 D CB 1.975 42.832 40.800 0.095 0.000 1.160 98 D HN 0.463 nan 8.370 nan 0.000 0.459 99 V N 3.072 123.010 119.914 0.040 0.000 2.809 99 V HA -0.176 3.944 4.120 0.001 0.000 0.256 99 V C 2.147 178.282 176.094 0.068 0.000 1.080 99 V CA 1.806 64.141 62.300 0.057 0.000 1.102 99 V CB -0.474 31.343 31.823 -0.010 0.000 0.705 99 V HN 0.653 nan 8.190 nan 0.000 0.475 100 S N -0.508 115.229 115.700 0.061 0.000 2.603 100 S HA -0.044 4.426 4.470 0.001 0.000 0.229 100 S C 1.553 176.195 174.600 0.069 0.000 0.972 100 S CA 0.459 58.693 58.200 0.057 0.000 0.935 100 S CB -0.355 62.872 63.200 0.045 0.000 0.769 100 S HN 0.610 nan 8.310 nan 0.000 0.536 101 K N 0.638 121.091 120.400 0.089 0.000 2.487 101 K HA 0.253 4.574 4.320 0.001 0.000 0.192 101 K C -0.024 176.607 176.600 0.051 0.000 1.027 101 K CA 0.236 56.570 56.287 0.078 0.000 1.054 101 K CB -0.126 32.429 32.500 0.091 0.000 0.824 101 K HN 0.447 nan 8.250 nan 0.000 0.510 102 L N 1.589 122.832 121.223 0.034 0.000 2.334 102 L HA 0.363 4.704 4.340 0.001 0.000 0.273 102 L C -0.277 176.670 176.870 0.128 0.000 1.013 102 L CA -1.003 53.834 54.840 -0.006 0.000 0.816 102 L CB 1.556 43.518 42.059 -0.163 0.000 1.278 102 L HN -0.041 nan 8.230 nan 0.000 0.431 103 K N 0.488 121.045 120.400 0.263 0.000 2.385 103 K HA 0.515 4.835 4.320 0.001 0.000 0.248 103 K C -0.972 175.742 176.600 0.190 0.000 0.955 103 K CA -0.935 55.459 56.287 0.177 0.000 0.816 103 K CB 2.328 34.910 32.500 0.138 0.000 1.250 103 K HN 0.618 nan 8.250 nan 0.000 0.434 104 E N 0.354 120.622 120.200 0.113 0.000 2.373 104 E HA 0.335 4.686 4.350 0.001 0.000 0.263 104 E C 0.453 177.090 176.600 0.062 0.000 1.073 104 E CA -0.279 56.176 56.400 0.092 0.000 0.894 104 E CB 0.691 30.427 29.700 0.060 0.000 1.008 104 E HN 0.872 nan 8.360 nan 0.000 0.420 105 G N 1.333 110.158 108.800 0.041 0.000 2.176 105 G HA2 -0.350 3.610 3.960 0.001 0.000 0.253 105 G HA3 -0.350 3.610 3.960 0.001 0.000 0.253 105 G C 0.026 174.903 174.900 -0.038 0.000 0.979 105 G CA 0.450 45.553 45.100 0.005 0.000 0.641 105 G HN 0.713 nan 8.290 nan 0.000 0.530 106 E N 0.388 120.545 120.200 -0.072 0.000 2.195 106 E HA 0.566 4.916 4.350 0.001 0.000 0.271 106 E C 0.064 176.417 176.600 -0.411 0.000 0.923 106 E CA -0.673 55.569 56.400 -0.263 0.000 0.790 106 E CB 0.687 30.178 29.700 -0.348 0.000 1.155 106 E HN 0.358 nan 8.360 nan 0.000 0.402 107 Q N 2.829 122.398 119.800 -0.385 0.000 2.294 107 Q HA 0.222 4.563 4.340 0.001 0.000 0.257 107 Q C -1.285 174.471 176.000 -0.405 0.000 0.955 107 Q CA -0.212 55.423 55.803 -0.278 0.000 0.936 107 Q CB 0.856 29.507 28.738 -0.145 0.000 1.188 107 Q HN 0.443 nan 8.270 nan 0.000 0.420 108 Y N 1.426 121.738 120.300 0.019 0.000 2.446 108 Y HA 0.517 5.068 4.550 0.000 0.000 0.338 108 Y C 0.111 176.032 175.900 0.036 0.000 1.055 108 Y CA -0.906 57.210 58.100 0.026 0.000 1.101 108 Y CB 1.378 39.856 38.460 0.031 0.000 1.221 108 Y HN 0.398 nan 8.280 nan 0.000 0.460 109 M N 3.861 123.588 119.600 0.211 0.000 2.393 109 M HA 0.366 4.847 4.480 0.001 0.000 0.299 109 M C -1.197 175.200 176.300 0.162 0.000 1.103 109 M CA -0.931 54.444 55.300 0.126 0.000 0.910 109 M CB 1.686 34.340 32.600 0.089 0.000 1.659 109 M HN 0.631 nan 8.290 nan 0.000 0.445 110 F N 1.826 121.768 119.950 -0.013 0.000 2.458 110 F HA 0.975 5.503 4.527 0.000 0.000 0.330 110 F C -0.946 174.801 175.800 -0.088 0.000 1.082 110 F CA -1.093 56.634 58.000 -0.455 0.000 0.995 110 F CB 1.052 39.590 39.000 -0.771 0.000 1.170 110 F HN 0.519 nan 8.300 nan 0.000 0.478 111 F N 0.045 119.956 119.950 -0.064 0.000 2.773 111 F HA 0.564 5.091 4.527 0.000 0.000 0.314 111 F C -1.574 174.392 175.800 0.277 0.000 1.160 111 F CA -1.988 56.099 58.000 0.146 0.000 0.920 111 F CB 0.414 39.419 39.000 0.007 0.000 1.323 111 F HN 0.849 nan 8.300 nan 0.000 0.457 112 C N 1.422 121.009 119.300 0.479 0.000 2.355 112 C HA 0.658 5.118 4.460 0.001 0.000 0.332 112 C C 1.323 176.538 174.990 0.376 0.000 1.255 112 C CA 0.596 59.840 59.018 0.377 0.000 1.792 112 C CB 0.676 28.594 27.740 0.296 0.000 2.300 112 C HN 1.048 nan 8.230 nan 0.000 0.515 113 T N 1.950 116.684 114.554 0.301 0.000 3.122 113 T HA 0.172 4.523 4.350 0.001 0.000 0.250 113 T C 0.200 174.907 174.700 0.012 0.000 1.067 113 T CA -0.180 62.052 62.100 0.219 0.000 0.966 113 T CB -0.359 68.647 68.868 0.231 0.000 1.002 113 T HN 0.614 nan 8.240 nan 0.000 0.542 114 F N 3.787 123.617 119.950 -0.201 0.000 2.538 114 F HA 0.356 4.884 4.527 0.001 0.000 0.371 114 F C -2.371 173.031 175.800 -0.663 0.000 1.087 114 F CA -2.565 55.054 58.000 -0.634 0.000 1.250 114 F CB 0.424 39.009 39.000 -0.691 0.000 1.110 114 F HN -0.047 nan 8.300 nan 0.000 0.570 115 P HA 0.094 nan 4.420 nan 0.000 0.260 115 P C 0.514 177.726 177.300 -0.147 0.000 1.172 115 P CA 1.884 64.689 63.100 -0.493 0.000 0.760 115 P CB 0.344 31.693 31.700 -0.586 0.000 0.773 116 G N 2.478 111.258 108.800 -0.032 0.000 2.347 116 G HA2 -0.374 3.587 3.960 0.001 0.000 0.247 116 G HA3 -0.374 3.587 3.960 0.001 0.000 0.247 116 G C 1.199 176.218 174.900 0.198 0.000 1.037 116 G CA 0.424 45.574 45.100 0.084 0.000 0.622 116 G HN 0.679 nan 8.290 nan 0.000 0.521 117 H N 1.294 120.407 119.070 0.072 0.000 2.456 117 H HA -0.054 4.503 4.556 0.001 0.000 0.296 117 H C 2.954 178.296 175.328 0.023 0.000 1.079 117 H CA 1.460 57.544 56.048 0.060 0.000 1.322 117 H CB 0.079 29.909 29.762 0.114 0.000 1.388 117 H HN 0.676 nan 8.280 nan 0.000 0.538 118 S N 0.857 116.651 115.700 0.157 0.000 2.442 118 S HA -0.115 4.355 4.470 0.001 0.000 0.236 118 S C 2.362 176.978 174.600 0.027 0.000 1.007 118 S CA 0.594 58.852 58.200 0.097 0.000 0.965 118 S CB -0.209 63.005 63.200 0.024 0.000 0.773 118 S HN 0.452 nan 8.310 nan 0.000 0.504 119 A N 1.693 124.522 122.820 0.015 0.000 1.978 119 A HA 0.095 4.415 4.320 0.001 0.000 0.220 119 A C 2.189 179.764 177.584 -0.014 0.000 1.170 119 A CA 1.583 53.614 52.037 -0.010 0.000 0.636 119 A CB -0.531 18.465 19.000 -0.006 0.000 0.810 119 A HN 0.605 nan 8.150 nan 0.000 0.448 120 L N -2.455 118.757 121.223 -0.019 0.000 2.609 120 L HA 0.275 4.615 4.340 0.001 0.000 0.230 120 L C 0.682 177.529 176.870 -0.038 0.000 1.064 120 L CA -0.067 54.751 54.840 -0.036 0.000 0.873 120 L CB -0.012 42.008 42.059 -0.065 0.000 1.139 120 L HN 0.221 nan 8.230 nan 0.000 0.490 121 M N 2.829 122.391 119.600 -0.064 0.000 2.852 121 M HA 0.259 4.740 4.480 0.001 0.000 0.321 121 M C -0.640 175.769 176.300 0.182 0.000 1.337 121 M CA 0.272 55.495 55.300 -0.128 0.000 1.406 121 M CB -0.054 32.248 32.600 -0.498 0.000 1.152 121 M HN 0.108 nan 8.290 nan 0.000 0.508 122 K N 0.334 120.852 120.400 0.196 0.000 2.607 122 K HA 0.928 5.248 4.320 0.001 0.000 0.287 122 K C -0.996 175.422 176.600 -0.303 0.000 0.996 122 K CA -1.105 55.189 56.287 0.012 0.000 0.876 122 K CB 1.995 34.491 32.500 -0.007 0.000 1.496 122 K HN 0.409 nan 8.250 nan 0.000 0.415 123 G N 0.149 108.430 108.800 -0.865 0.000 2.550 123 G HA2 0.493 4.454 3.960 0.001 0.000 0.293 123 G HA3 0.493 4.454 3.960 0.001 0.000 0.293 123 G C -1.377 173.113 174.900 -0.685 0.000 1.402 123 G CA -0.561 44.022 45.100 -0.862 0.000 0.784 123 G HN 0.797 nan 8.290 nan 0.000 0.482 124 T N -1.594 112.868 114.554 -0.153 0.000 2.907 124 T HA 0.703 5.053 4.350 0.001 0.000 0.284 124 T C -0.365 174.529 174.700 0.323 0.000 1.004 124 T CA -0.589 61.553 62.100 0.070 0.000 1.063 124 T CB 1.899 70.811 68.868 0.073 0.000 0.992 124 T HN 0.832 nan 8.240 nan 0.000 0.483 125 L N 1.764 123.181 121.223 0.323 0.000 2.362 125 L HA 0.733 5.074 4.340 0.001 0.000 0.275 125 L C -0.459 176.547 176.870 0.227 0.000 0.998 125 L CA -0.223 54.796 54.840 0.300 0.000 0.820 125 L CB 2.199 44.438 42.059 0.300 0.000 1.270 125 L HN 0.931 nan 8.230 nan 0.000 0.415 126 T N 5.200 119.840 114.554 0.145 0.000 2.893 126 T HA 0.378 4.729 4.350 0.001 0.000 0.293 126 T C -1.258 173.482 174.700 0.066 0.000 1.027 126 T CA -0.549 61.634 62.100 0.138 0.000 0.988 126 T CB 1.184 70.116 68.868 0.107 0.000 1.043 126 T HN 0.532 nan 8.240 nan 0.000 0.461 127 L N 5.194 126.470 121.223 0.088 0.000 2.278 127 L HA 0.556 4.896 4.340 0.001 0.000 0.287 127 L C -0.172 176.722 176.870 0.041 0.000 1.072 127 L CA 0.072 54.937 54.840 0.040 0.000 0.819 127 L CB 0.420 42.525 42.059 0.077 0.000 1.176 127 L HN 0.756 nan 8.230 nan 0.000 0.435 128 K N 0.000 120.412 120.400 0.019 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.516 32.500 0.026 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543