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 1lhv_1_A DATA FIRST_RESID 13 DATA SEQUENCE PPAVHLSNGP GQEPIAVMTF DLTKITKTSS SFEVRTWDPE GVIFYGDTNP DATA SEQUENCE KDDWFMLGLR DGRPEIQLHN HWAQLTVGAG PRLDDGRWHQ VEVKMEGDSV DATA SEQUENCE LLEVDGEEVL RLRQVSGPLX XXXHPIMRIA LGGLLFPASN LRLPLVPALD DATA SEQUENCE GcLRRDSWLD KQAEISASAP TSLRScD 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.246 177.300 -0.090 0.000 1.155 13 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 13 P CB 0.000 31.623 31.700 -0.128 0.000 0.726 14 P HA 0.542 nan 4.420 nan 0.000 0.276 14 P C -1.188 176.108 177.300 -0.007 0.000 1.243 14 P CA -0.140 62.950 63.100 -0.017 0.000 0.768 14 P CB 0.923 32.623 31.700 0.000 0.000 0.856 15 A N 3.010 125.842 122.820 0.020 0.000 2.325 15 A HA 0.590 4.911 4.320 0.002 0.000 0.333 15 A C -0.597 177.015 177.584 0.046 0.000 1.155 15 A CA -0.756 51.327 52.037 0.076 0.000 0.814 15 A CB 1.713 20.841 19.000 0.215 0.000 1.206 15 A HN 0.488 nan 8.150 nan 0.000 0.482 16 V N 2.505 122.459 119.914 0.067 0.000 2.769 16 V HA 0.404 4.525 4.120 0.002 0.000 0.312 16 V C -0.466 175.637 176.094 0.015 0.000 1.058 16 V CA -0.815 61.504 62.300 0.032 0.000 0.952 16 V CB 1.604 33.473 31.823 0.078 0.000 1.019 16 V HN 0.937 nan 8.190 nan 0.000 0.445 17 H N 5.464 124.587 119.070 0.088 0.000 2.803 17 H HA 0.216 4.773 4.556 0.002 0.000 0.330 17 H C 0.777 176.140 175.328 0.058 0.000 1.057 17 H CA 0.378 56.469 56.048 0.072 0.000 1.458 17 H CB 1.516 31.310 29.762 0.054 0.000 1.470 17 H HN 0.567 nan 8.280 nan 0.000 0.560 18 L N 2.209 123.539 121.223 0.178 0.000 2.554 18 L HA -0.032 4.310 4.340 0.002 0.000 0.226 18 L C 0.487 177.403 176.870 0.077 0.000 1.137 18 L CA 0.436 55.341 54.840 0.107 0.000 0.863 18 L CB 0.095 42.209 42.059 0.091 0.000 0.985 18 L HN 0.456 nan 8.230 nan 0.000 0.451 19 S N -1.796 113.956 115.700 0.086 0.000 2.546 19 S HA 0.421 4.893 4.470 0.002 0.000 0.274 19 S C -0.684 173.927 174.600 0.017 0.000 1.121 19 S CA -0.964 57.257 58.200 0.036 0.000 0.887 19 S CB 1.812 65.025 63.200 0.023 0.000 1.094 19 S HN -0.019 nan 8.310 nan 0.000 0.474 20 N N 1.813 120.511 118.700 -0.002 0.000 2.609 20 N HA 0.451 5.192 4.740 0.002 0.000 0.234 20 N C 1.177 176.670 175.510 -0.029 0.000 1.001 20 N CA 0.707 53.747 53.050 -0.016 0.000 0.926 20 N CB 0.878 39.359 38.487 -0.011 0.000 1.130 20 N HN 1.162 nan 8.380 nan 0.000 0.510 21 G N 4.880 113.653 108.800 -0.045 0.000 2.793 21 G HA2 -0.355 3.606 3.960 0.002 0.000 0.334 21 G HA3 -0.355 3.606 3.960 0.002 0.000 0.334 21 G C -1.102 173.780 174.900 -0.030 0.000 1.186 21 G CA 0.361 45.437 45.100 -0.041 0.000 0.960 21 G HN 0.487 nan 8.290 nan 0.000 0.562 22 P HA 0.179 nan 4.420 nan 0.000 0.216 22 P C 1.345 178.632 177.300 -0.021 0.000 1.150 22 P CA 2.731 65.817 63.100 -0.022 0.000 0.837 22 P CB -0.478 31.208 31.700 -0.023 0.000 0.786 23 G N -0.601 108.185 108.800 -0.023 0.000 2.171 23 G HA2 -0.276 3.685 3.960 0.002 0.000 0.238 23 G HA3 -0.276 3.685 3.960 0.002 0.000 0.238 23 G C 0.575 175.455 174.900 -0.033 0.000 1.039 23 G CA 0.124 45.210 45.100 -0.023 0.000 0.759 23 G HN 0.388 nan 8.290 nan 0.000 0.501 24 Q N -0.362 119.415 119.800 -0.038 0.000 2.319 24 Q HA 0.179 4.520 4.340 0.002 0.000 0.202 24 Q C 0.868 176.829 176.000 -0.064 0.000 0.896 24 Q CA 1.066 56.840 55.803 -0.047 0.000 0.942 24 Q CB 0.420 29.135 28.738 -0.039 0.000 1.083 24 Q HN 0.920 nan 8.270 nan 0.000 0.510 25 E N -0.253 119.909 120.200 -0.063 0.000 2.392 25 E HA 0.427 4.779 4.350 0.002 0.000 0.279 25 E C -3.013 173.544 176.600 -0.072 0.000 0.964 25 E CA -2.522 53.831 56.400 -0.079 0.000 0.777 25 E CB 1.262 30.922 29.700 -0.066 0.000 1.249 25 E HN -0.254 nan 8.360 nan 0.000 0.449 26 P HA 0.031 nan 4.420 nan 0.000 0.268 26 P C 0.701 177.968 177.300 -0.055 0.000 1.208 26 P CA -0.077 62.977 63.100 -0.077 0.000 0.777 26 P CB 0.418 32.061 31.700 -0.096 0.000 0.875 27 I N -0.988 119.557 120.570 -0.043 0.000 3.059 27 I HA 0.404 4.575 4.170 0.002 0.000 0.270 27 I C 0.526 176.619 176.117 -0.040 0.000 1.238 27 I CA 0.389 61.674 61.300 -0.026 0.000 1.478 27 I CB -0.060 37.941 38.000 0.002 0.000 1.097 27 I HN 0.176 nan 8.210 nan 0.000 0.455 28 A N 0.361 123.140 122.820 -0.068 0.000 2.599 28 A HA 0.737 5.058 4.320 0.002 0.000 0.294 28 A C -1.265 176.256 177.584 -0.106 0.000 1.055 28 A CA -0.447 51.540 52.037 -0.084 0.000 0.683 28 A CB 1.609 20.553 19.000 -0.093 0.000 1.278 28 A HN -0.050 nan 8.150 nan 0.000 0.412 29 V N 1.878 121.737 119.914 -0.092 0.000 2.638 29 V HA 0.671 4.792 4.120 0.002 0.000 0.306 29 V C -0.392 175.645 176.094 -0.095 0.000 1.052 29 V CA -0.193 62.061 62.300 -0.077 0.000 0.885 29 V CB 1.715 33.511 31.823 -0.044 0.000 0.999 29 V HN 0.915 nan 8.190 nan 0.000 0.424 30 M N 2.935 122.479 119.600 -0.093 0.000 2.465 30 M HA 0.593 5.074 4.480 0.002 0.000 0.316 30 M C -0.509 175.693 176.300 -0.163 0.000 1.121 30 M CA -0.270 54.919 55.300 -0.184 0.000 0.934 30 M CB 2.587 35.061 32.600 -0.209 0.000 1.692 30 M HN 0.571 nan 8.290 nan 0.000 0.444 31 T N 2.245 116.608 114.554 -0.318 0.000 2.855 31 T HA 0.778 5.129 4.350 0.002 0.000 0.281 31 T C -1.146 173.314 174.700 -0.400 0.000 1.007 31 T CA -0.387 61.612 62.100 -0.167 0.000 1.009 31 T CB 0.851 69.673 68.868 -0.078 0.000 0.983 31 T HN 0.305 nan 8.240 nan 0.000 0.455 32 F N 0.851 120.825 119.950 0.041 0.000 2.588 32 F HA 0.370 4.898 4.527 0.002 0.000 0.314 32 F C 0.175 176.003 175.800 0.047 0.000 1.069 32 F CA -1.327 56.699 58.000 0.043 0.000 0.931 32 F CB 1.330 40.358 39.000 0.047 0.000 1.260 32 F HN 0.400 nan 8.300 nan 0.000 0.465 33 D N 2.475 123.015 120.400 0.235 0.000 2.365 33 D HA 0.090 4.731 4.640 0.002 0.000 0.237 33 D C 0.953 177.348 176.300 0.158 0.000 1.190 33 D CA -0.046 54.045 54.000 0.153 0.000 0.867 33 D CB 1.104 41.968 40.800 0.105 0.000 1.050 33 D HN 0.449 nan 8.370 nan 0.000 0.491 34 L N 4.356 125.665 121.223 0.142 0.000 2.013 34 L HA -0.221 4.120 4.340 0.002 0.000 0.212 34 L C 2.700 179.618 176.870 0.081 0.000 1.073 34 L CA 2.435 57.342 54.840 0.111 0.000 0.753 34 L CB -1.142 40.989 42.059 0.121 0.000 0.890 34 L HN 0.690 nan 8.230 nan 0.000 0.432 35 T N -3.933 110.669 114.554 0.080 0.000 2.897 35 T HA -0.215 4.136 4.350 0.002 0.000 0.271 35 T C 1.753 176.484 174.700 0.053 0.000 1.084 35 T CA 1.462 63.599 62.100 0.061 0.000 1.123 35 T CB -0.342 68.561 68.868 0.058 0.000 0.865 35 T HN 0.380 nan 8.240 nan 0.000 0.496 36 K N 0.206 120.646 120.400 0.066 0.000 2.356 36 K HA 0.331 4.652 4.320 0.002 0.000 0.195 36 K C 0.371 177.006 176.600 0.059 0.000 1.037 36 K CA -0.074 56.250 56.287 0.062 0.000 1.014 36 K CB 0.153 32.698 32.500 0.075 0.000 0.815 36 K HN 0.438 nan 8.250 nan 0.000 0.507 37 I N 2.456 123.060 120.570 0.056 0.000 2.587 37 I HA -0.099 4.072 4.170 0.002 0.000 0.284 37 I C 1.502 177.620 176.117 0.002 0.000 1.134 37 I CA 0.249 61.564 61.300 0.026 0.000 1.410 37 I CB 1.016 39.007 38.000 -0.014 0.000 1.392 37 I HN 0.216 nan 8.210 nan 0.000 0.545 38 T N 1.662 116.215 114.554 -0.002 0.000 3.038 38 T HA 0.056 4.408 4.350 0.002 0.000 0.244 38 T C 0.801 175.483 174.700 -0.029 0.000 1.016 38 T CA -0.199 61.894 62.100 -0.012 0.000 1.098 38 T CB 0.140 69.005 68.868 -0.004 0.000 0.954 38 T HN 0.454 nan 8.240 nan 0.000 0.469 39 K N 3.440 123.819 120.400 -0.035 0.000 2.267 39 K HA 0.276 4.597 4.320 0.002 0.000 0.282 39 K C -0.143 176.407 176.600 -0.083 0.000 1.078 39 K CA -0.189 56.067 56.287 -0.053 0.000 0.903 39 K CB 0.507 32.979 32.500 -0.046 0.000 1.111 39 K HN 0.313 nan 8.250 nan 0.000 0.475 40 T N 0.409 114.913 114.554 -0.083 0.000 3.218 40 T HA 0.192 4.544 4.350 0.002 0.000 0.236 40 T C -0.245 174.393 174.700 -0.103 0.000 1.005 40 T CA -0.606 61.432 62.100 -0.102 0.000 1.055 40 T CB -0.380 68.435 68.868 -0.089 0.000 1.136 40 T HN 0.415 nan 8.240 nan 0.000 0.577 41 S N -0.382 115.252 115.700 -0.110 0.000 2.596 41 S HA 0.826 5.297 4.470 0.002 0.000 0.270 41 S C -1.064 173.456 174.600 -0.133 0.000 1.155 41 S CA -0.787 57.352 58.200 -0.103 0.000 0.827 41 S CB 1.990 65.136 63.200 -0.090 0.000 1.130 41 S HN 0.271 nan 8.310 nan 0.000 0.467 42 S N 0.869 116.485 115.700 -0.141 0.000 2.546 42 S HA 0.925 5.396 4.470 0.002 0.000 0.274 42 S C -1.098 173.337 174.600 -0.275 0.000 1.121 42 S CA -0.713 57.330 58.200 -0.260 0.000 0.887 42 S CB 1.802 64.829 63.200 -0.288 0.000 1.094 42 S HN 1.353 nan 8.310 nan 0.000 0.474 43 S N 1.227 116.688 115.700 -0.399 0.000 2.556 43 S HA 0.966 5.438 4.470 0.002 0.000 0.271 43 S C -1.082 173.338 174.600 -0.300 0.000 1.135 43 S CA -0.921 57.063 58.200 -0.360 0.000 0.858 43 S CB 1.469 64.508 63.200 -0.268 0.000 1.114 43 S HN 1.078 nan 8.310 nan 0.000 0.468 44 F N -1.793 118.011 119.950 -0.244 0.000 2.900 44 F HA 0.736 5.264 4.527 0.002 0.000 0.321 44 F C -1.686 174.118 175.800 0.006 0.000 1.160 44 F CA -1.051 56.857 58.000 -0.152 0.000 0.890 44 F CB 0.629 39.540 39.000 -0.148 0.000 1.334 44 F HN 0.615 nan 8.300 nan 0.000 0.459 45 E N 1.014 121.415 120.200 0.336 0.000 2.238 45 E HA 0.672 5.024 4.350 0.002 0.000 0.267 45 E C -1.724 175.292 176.600 0.694 0.000 0.887 45 E CA -1.306 55.309 56.400 0.357 0.000 0.769 45 E CB 3.207 32.999 29.700 0.153 0.000 1.187 45 E HN 0.619 nan 8.360 nan 0.000 0.416 46 V N 2.640 122.955 119.914 0.668 0.000 2.925 46 V HA 0.596 4.717 4.120 0.002 0.000 0.311 46 V C -1.418 174.726 176.094 0.083 0.000 1.104 46 V CA -0.587 62.004 62.300 0.485 0.000 0.954 46 V CB 2.114 34.212 31.823 0.458 0.000 1.022 46 V HN 0.635 nan 8.190 nan 0.000 0.427 47 R N 2.604 122.864 120.500 -0.399 0.000 2.621 47 R HA 0.762 5.103 4.340 0.002 0.000 0.284 47 R C -1.298 174.722 176.300 -0.467 0.000 0.998 47 R CA -0.146 55.500 56.100 -0.757 0.000 0.895 47 R CB 2.194 31.440 30.300 -1.757 0.000 1.195 47 R HN 0.915 nan 8.270 nan 0.000 0.450 48 T N 1.322 115.603 114.554 -0.455 0.000 2.770 48 T HA 0.313 4.664 4.350 0.002 0.000 0.323 48 T C -1.327 173.102 174.700 -0.451 0.000 1.683 48 T CA -0.449 61.458 62.100 -0.323 0.000 1.024 48 T CB 0.682 69.487 68.868 -0.105 0.000 1.557 48 T HN 0.693 nan 8.240 nan 0.000 0.494 49 W N 0.609 121.897 121.300 -0.021 0.000 2.870 49 W HA 0.371 5.032 4.660 0.002 0.000 0.358 49 W C 0.265 176.784 176.519 0.001 0.000 1.043 49 W CA -0.455 56.885 57.345 -0.009 0.000 1.692 49 W CB 0.684 30.137 29.460 -0.012 0.000 1.100 49 W HN 0.518 nan 8.180 nan 0.000 0.557 50 D N 2.268 122.762 120.400 0.158 0.000 2.317 50 D HA 0.078 4.719 4.640 0.002 0.000 0.252 50 D C -1.179 175.164 176.300 0.071 0.000 1.174 50 D CA -1.927 52.137 54.000 0.107 0.000 0.866 50 D CB 1.809 42.657 40.800 0.081 0.000 1.127 50 D HN -0.064 nan 8.370 nan 0.000 0.467 51 P HA 0.039 nan 4.420 nan 0.000 0.245 51 P C -0.139 177.180 177.300 0.032 0.000 1.206 51 P CA 0.348 63.475 63.100 0.045 0.000 0.781 51 P CB 0.666 32.395 31.700 0.047 0.000 0.994 52 E N -0.367 119.853 120.200 0.033 0.000 2.308 52 E HA 0.557 4.908 4.350 0.002 0.000 0.275 52 E C -1.029 175.585 176.600 0.024 0.000 0.890 52 E CA -0.799 55.616 56.400 0.025 0.000 0.754 52 E CB 1.870 31.583 29.700 0.021 0.000 1.207 52 E HN 0.070 nan 8.360 nan 0.000 0.426 53 G N 0.800 109.611 108.800 0.018 0.000 2.336 53 G HA2 0.186 4.148 3.960 0.002 0.000 0.300 53 G HA3 0.186 4.148 3.960 0.002 0.000 0.300 53 G C -1.618 173.289 174.900 0.012 0.000 1.375 53 G CA -0.602 44.507 45.100 0.015 0.000 0.885 53 G HN 0.416 nan 8.290 nan 0.000 0.599 54 V N 1.444 121.360 119.914 0.003 0.000 2.432 54 V HA 0.350 4.471 4.120 0.002 0.000 0.275 54 V C 1.309 177.421 176.094 0.030 0.000 1.043 54 V CA -0.319 61.981 62.300 0.001 0.000 0.925 54 V CB 1.103 32.912 31.823 -0.022 0.000 0.985 54 V HN 0.668 nan 8.190 nan 0.000 0.466 55 I N 4.402 125.002 120.570 0.051 0.000 2.385 55 I HA 0.135 4.306 4.170 0.002 0.000 0.244 55 I C 0.492 176.719 176.117 0.182 0.000 1.089 55 I CA 1.268 62.635 61.300 0.110 0.000 1.410 55 I CB 0.220 38.334 38.000 0.190 0.000 1.117 55 I HN 0.696 nan 8.210 nan 0.000 0.429 56 F N -1.009 118.989 119.950 0.080 0.000 2.693 56 F HA 0.539 5.067 4.527 0.002 0.000 0.309 56 F C -1.380 174.552 175.800 0.221 0.000 1.129 56 F CA -1.526 56.516 58.000 0.069 0.000 0.948 56 F CB 0.890 39.879 39.000 -0.019 0.000 1.315 56 F HN -0.124 nan 8.300 nan 0.000 0.447 57 Y N 1.147 121.601 120.300 0.257 0.000 2.536 57 Y HA 0.876 5.427 4.550 0.002 0.000 0.347 57 Y C -0.755 175.369 175.900 0.372 0.000 1.000 57 Y CA -0.860 57.356 58.100 0.193 0.000 1.051 57 Y CB 2.495 40.939 38.460 -0.027 0.000 1.259 57 Y HN 1.109 nan 8.280 nan 0.000 0.468 58 G N 2.959 111.590 108.800 -0.281 0.000 2.733 58 G HA2 0.531 4.492 3.960 0.002 0.000 0.297 58 G HA3 0.531 4.492 3.960 0.002 0.000 0.297 58 G C -2.372 172.332 174.900 -0.326 0.000 1.422 58 G CA -0.659 44.383 45.100 -0.095 0.000 0.942 58 G HN 0.861 nan 8.290 nan 0.000 0.510 59 D N -1.597 118.785 120.400 -0.031 0.000 2.639 59 D HA 0.553 5.194 4.640 0.002 0.000 0.271 59 D C 0.528 176.941 176.300 0.188 0.000 1.254 59 D CA 0.139 54.209 54.000 0.116 0.000 0.810 59 D CB 1.036 41.979 40.800 0.238 0.000 1.351 59 D HN 0.588 nan 8.370 nan 0.000 0.427 60 T N -2.942 111.744 114.554 0.221 0.000 2.958 60 T HA 0.301 4.652 4.350 0.002 0.000 0.256 60 T C 0.175 174.992 174.700 0.195 0.000 0.983 60 T CA -0.191 62.038 62.100 0.214 0.000 0.924 60 T CB -0.139 68.894 68.868 0.276 0.000 1.136 60 T HN 0.502 nan 8.240 nan 0.000 0.506 61 N N 1.236 120.073 118.700 0.230 0.000 2.537 61 N HA 0.257 4.998 4.740 0.002 0.000 0.281 61 N C -2.749 172.947 175.510 0.310 0.000 1.097 61 N CA -1.372 51.804 53.050 0.210 0.000 0.964 61 N CB 2.748 41.329 38.487 0.158 0.000 1.588 61 N HN -0.148 nan 8.380 nan 0.000 0.511 62 P HA -0.095 nan 4.420 nan 0.000 0.223 62 P C 0.992 178.456 177.300 0.273 0.000 1.151 62 P CA 0.939 64.278 63.100 0.398 0.000 0.787 62 P CB 0.831 32.721 31.700 0.317 0.000 0.788 63 K N 1.154 121.660 120.400 0.178 0.000 2.021 63 K HA -0.112 4.209 4.320 0.002 0.000 0.205 63 K C 0.603 177.314 176.600 0.186 0.000 1.047 63 K CA 2.002 58.340 56.287 0.085 0.000 0.943 63 K CB -0.047 32.482 32.500 0.048 0.000 0.725 63 K HN 0.086 nan 8.250 nan 0.000 0.439 64 D N -1.363 119.190 120.400 0.255 0.000 2.556 64 D HA 0.112 4.754 4.640 0.002 0.000 0.237 64 D C -0.692 175.746 176.300 0.230 0.000 1.296 64 D CA -0.412 53.761 54.000 0.288 0.000 0.807 64 D CB 0.655 41.533 40.800 0.129 0.000 1.084 64 D HN -0.041 nan 8.370 nan 0.000 0.510 65 D N 1.339 121.924 120.400 0.308 0.000 2.586 65 D HA 0.105 4.746 4.640 0.002 0.000 0.254 65 D C -1.163 175.330 176.300 0.322 0.000 1.248 65 D CA -0.429 53.689 54.000 0.196 0.000 0.843 65 D CB 0.690 41.602 40.800 0.188 0.000 1.332 65 D HN 0.302 nan 8.370 nan 0.000 0.523 66 W N 1.890 123.300 121.300 0.184 0.000 3.032 66 W HA 0.710 5.371 4.660 0.002 0.000 0.341 66 W C -2.016 174.594 176.519 0.152 0.000 1.202 66 W CA -1.245 56.162 57.345 0.104 0.000 1.132 66 W CB 1.191 30.768 29.460 0.195 0.000 1.465 66 W HN 0.044 nan 8.180 nan 0.000 0.576 67 F N 3.069 123.090 119.950 0.118 0.000 2.619 67 F HA 0.710 5.239 4.527 0.002 0.000 0.308 67 F C -1.389 174.455 175.800 0.073 0.000 1.097 67 F CA -1.110 56.907 58.000 0.030 0.000 0.953 67 F CB 2.305 41.289 39.000 -0.027 0.000 1.287 67 F HN 0.335 nan 8.300 nan 0.000 0.446 68 M N 7.240 126.606 119.600 -0.390 0.000 2.378 68 M HA 0.494 4.976 4.480 0.002 0.000 0.289 68 M C -2.496 173.401 176.300 -0.673 0.000 1.136 68 M CA -0.803 54.335 55.300 -0.269 0.000 0.917 68 M CB 2.093 34.759 32.600 0.110 0.000 1.669 68 M HN 0.774 nan 8.290 nan 0.000 0.461 69 L N 4.729 125.620 121.223 -0.554 0.000 2.333 69 L HA 0.971 5.312 4.340 0.002 0.000 0.280 69 L C -0.579 176.185 176.870 -0.176 0.000 1.004 69 L CA 0.322 54.927 54.840 -0.392 0.000 0.820 69 L CB 1.711 43.566 42.059 -0.340 0.000 1.247 69 L HN 0.822 nan 8.230 nan 0.000 0.416 70 G N 4.387 113.138 108.800 -0.082 0.000 2.815 70 G HA2 0.559 4.520 3.960 0.002 0.000 0.305 70 G HA3 0.559 4.520 3.960 0.002 0.000 0.305 70 G C -1.848 173.059 174.900 0.011 0.000 1.277 70 G CA -0.804 44.288 45.100 -0.014 0.000 0.795 70 G HN 0.583 nan 8.290 nan 0.000 0.528 71 L N 0.206 121.439 121.223 0.017 0.000 2.381 71 L HA 0.740 5.081 4.340 0.002 0.000 0.268 71 L C -0.285 176.592 176.870 0.011 0.000 0.997 71 L CA -0.836 54.014 54.840 0.016 0.000 0.818 71 L CB 2.440 44.513 42.059 0.025 0.000 1.310 71 L HN 0.507 nan 8.230 nan 0.000 0.416 72 R N 1.873 122.378 120.500 0.007 0.000 2.533 72 R HA 0.179 4.520 4.340 0.002 0.000 0.288 72 R C -0.999 175.306 176.300 0.009 0.000 1.039 72 R CA -0.490 55.616 56.100 0.010 0.000 0.909 72 R CB 1.307 31.612 30.300 0.008 0.000 1.195 72 R HN 0.713 nan 8.270 nan 0.000 0.438 73 D N 2.958 123.366 120.400 0.014 0.000 2.708 73 D HA -0.182 4.459 4.640 0.002 0.000 0.236 73 D C 0.768 177.075 176.300 0.012 0.000 1.146 73 D CA 2.254 56.263 54.000 0.015 0.000 0.662 73 D CB -0.915 39.892 40.800 0.012 0.000 1.059 73 D HN 1.042 nan 8.370 nan 0.000 0.428 74 G N -0.588 108.220 108.800 0.013 0.000 2.189 74 G HA2 -0.379 3.582 3.960 0.002 0.000 0.267 74 G HA3 -0.379 3.582 3.960 0.002 0.000 0.267 74 G C 0.501 175.391 174.900 -0.017 0.000 0.975 74 G CA 0.743 45.845 45.100 0.004 0.000 0.644 74 G HN 0.668 nan 8.290 nan 0.000 0.537 75 R N 0.342 120.835 120.500 -0.012 0.000 2.732 75 R HA 0.515 4.856 4.340 0.002 0.000 0.278 75 R C -2.794 173.499 176.300 -0.012 0.000 0.976 75 R CA -2.262 53.825 56.100 -0.022 0.000 0.963 75 R CB 1.320 31.610 30.300 -0.018 0.000 1.150 75 R HN 0.000 nan 8.270 nan 0.000 0.478 76 P HA -0.074 nan 4.420 nan 0.000 0.265 76 P C -1.089 176.204 177.300 -0.011 0.000 1.193 76 P CA 0.429 63.530 63.100 0.002 0.000 0.765 76 P CB 0.525 32.230 31.700 0.008 0.000 0.823 77 E N 2.923 123.108 120.200 -0.024 0.000 2.292 77 E HA 0.510 4.862 4.350 0.002 0.000 0.272 77 E C -1.412 175.124 176.600 -0.106 0.000 0.881 77 E CA -0.582 55.791 56.400 -0.046 0.000 0.754 77 E CB 1.176 30.859 29.700 -0.029 0.000 1.201 77 E HN 0.280 nan 8.360 nan 0.000 0.425 78 I N 3.400 123.886 120.570 -0.139 0.000 2.465 78 I HA 0.288 4.459 4.170 0.002 0.000 0.291 78 I C -0.469 175.503 176.117 -0.241 0.000 1.014 78 I CA -0.680 60.444 61.300 -0.294 0.000 1.093 78 I CB 2.004 39.826 38.000 -0.297 0.000 1.267 78 I HN 0.472 nan 8.210 nan 0.000 0.431 79 Q N 6.212 125.840 119.800 -0.286 0.000 2.342 79 Q HA 0.753 5.094 4.340 0.002 0.000 0.267 79 Q C -1.337 174.443 176.000 -0.367 0.000 1.038 79 Q CA -0.773 54.938 55.803 -0.154 0.000 0.832 79 Q CB 3.590 32.416 28.738 0.148 0.000 1.323 79 Q HN 0.518 nan 8.270 nan 0.000 0.448 80 L N 1.525 122.493 121.223 -0.425 0.000 2.472 80 L HA 0.586 4.927 4.340 0.002 0.000 0.260 80 L C -2.018 174.501 176.870 -0.586 0.000 0.963 80 L CA -0.587 53.968 54.840 -0.474 0.000 0.829 80 L CB 2.293 44.258 42.059 -0.158 0.000 1.348 80 L HN 0.843 nan 8.230 nan 0.000 0.408 81 H N 3.622 122.154 119.070 -0.897 0.000 3.181 81 H HA 0.586 5.143 4.556 0.002 0.000 0.331 81 H C -1.377 173.696 175.328 -0.427 0.000 0.988 81 H CA -0.346 55.282 56.048 -0.700 0.000 1.449 81 H CB 1.061 30.241 29.762 -0.969 0.000 1.749 81 H HN 0.847 nan 8.280 nan 0.000 0.501 82 N N 1.377 119.814 118.700 -0.439 0.000 3.277 82 N HA 0.085 4.827 4.740 0.002 0.000 0.278 82 N C 0.321 175.582 175.510 -0.414 0.000 1.544 82 N CA -0.770 52.086 53.050 -0.323 0.000 0.869 82 N CB 0.541 38.995 38.487 -0.055 0.000 1.584 82 N HN 0.365 nan 8.380 nan 0.000 0.564 83 H N -0.719 118.117 119.070 -0.390 0.000 2.357 83 H HA -0.100 4.457 4.556 0.003 0.000 0.296 83 H C 0.407 175.396 175.328 -0.565 0.000 1.108 83 H CA 2.228 57.891 56.048 -0.642 0.000 1.273 83 H CB 0.051 29.090 29.762 -1.205 0.000 1.367 83 H HN 0.569 nan 8.280 nan 0.000 0.498 84 W N 0.190 121.506 121.300 0.027 0.000 2.704 84 W HA 0.493 5.153 4.660 0.001 0.000 0.266 84 W C 0.813 177.293 176.519 -0.065 0.000 1.266 84 W CA 0.645 57.980 57.345 -0.015 0.000 1.377 84 W CB 0.481 29.936 29.460 -0.008 0.000 1.082 84 W HN 0.049 nan 8.180 nan 0.000 0.608 85 A N 0.492 123.368 122.820 0.093 0.000 2.594 85 A HA 0.664 4.985 4.320 0.002 0.000 0.295 85 A C -1.502 175.994 177.584 -0.147 0.000 1.071 85 A CA -0.538 51.495 52.037 -0.006 0.000 0.685 85 A CB 1.458 20.484 19.000 0.043 0.000 1.285 85 A HN -0.018 nan 8.150 nan 0.000 0.405 86 Q N 0.028 119.746 119.800 -0.136 0.000 2.269 86 Q HA 0.642 4.983 4.340 0.002 0.000 0.263 86 Q C -1.078 174.876 176.000 -0.076 0.000 0.983 86 Q CA -0.294 55.410 55.803 -0.165 0.000 0.777 86 Q CB 2.226 30.859 28.738 -0.174 0.000 1.273 86 Q HN 1.074 nan 8.270 nan 0.000 0.440 87 L N -1.960 119.213 121.223 -0.083 0.000 2.671 87 L HA 0.971 5.313 4.340 0.002 0.000 0.259 87 L C -0.927 175.914 176.870 -0.048 0.000 1.021 87 L CA -0.607 54.205 54.840 -0.047 0.000 0.871 87 L CB 2.221 44.256 42.059 -0.041 0.000 1.472 87 L HN 0.278 nan 8.230 nan 0.000 0.410 88 T N 0.845 115.386 114.554 -0.021 0.000 2.985 88 T HA 0.744 5.095 4.350 0.002 0.000 0.315 88 T C -1.092 173.599 174.700 -0.016 0.000 1.001 88 T CA -0.438 61.655 62.100 -0.012 0.000 1.016 88 T CB 1.362 70.244 68.868 0.023 0.000 0.993 88 T HN 0.563 nan 8.240 nan 0.000 0.454 89 V N 2.229 122.124 119.914 -0.032 0.000 2.638 89 V HA 0.836 4.957 4.120 0.002 0.000 0.306 89 V C 0.480 176.559 176.094 -0.025 0.000 1.052 89 V CA -0.832 61.453 62.300 -0.024 0.000 0.885 89 V CB 2.195 34.004 31.823 -0.023 0.000 0.999 89 V HN 0.955 nan 8.190 nan 0.000 0.424 90 G N 2.343 111.134 108.800 -0.014 0.000 2.389 90 G HA2 0.890 4.851 3.960 0.002 0.000 0.328 90 G HA3 0.890 4.851 3.960 0.002 0.000 0.328 90 G C -0.577 174.317 174.900 -0.010 0.000 1.133 90 G CA 0.038 45.131 45.100 -0.013 0.000 0.891 90 G HN 1.335 nan 8.290 nan 0.000 0.485 91 A N -0.079 122.735 122.820 -0.010 0.000 2.566 91 A HA 1.017 5.338 4.320 0.002 0.000 0.290 91 A C 0.204 177.780 177.584 -0.013 0.000 1.071 91 A CA 0.430 52.462 52.037 -0.008 0.000 0.658 91 A CB 0.939 19.936 19.000 -0.004 0.000 1.285 91 A HN 2.741 nan 8.150 nan 0.000 0.427 92 G N -0.243 108.548 108.800 -0.015 0.000 2.795 92 G HA2 0.167 4.128 3.960 0.002 0.000 0.664 92 G HA3 0.167 4.128 3.960 0.002 0.000 0.664 92 G C -2.482 172.396 174.900 -0.035 0.000 1.381 92 G CA -0.173 44.912 45.100 -0.025 0.000 0.853 92 G HN 1.138 nan 8.290 nan 0.000 0.545 93 P HA 0.333 nan 4.420 nan 0.000 0.274 93 P C 0.069 177.317 177.300 -0.087 0.000 1.256 93 P CA -0.415 62.650 63.100 -0.057 0.000 0.795 93 P CB 0.659 32.324 31.700 -0.059 0.000 1.038 94 R N 0.368 120.825 120.500 -0.071 0.000 2.643 94 R HA 0.219 4.561 4.340 0.002 0.000 0.270 94 R C 0.818 177.018 176.300 -0.167 0.000 1.061 94 R CA -0.097 55.957 56.100 -0.077 0.000 1.107 94 R CB 0.111 30.393 30.300 -0.030 0.000 0.999 94 R HN 0.503 nan 8.270 nan 0.000 0.460 95 L N 1.701 122.817 121.223 -0.177 0.000 3.016 95 L HA 0.103 4.444 4.340 0.002 0.000 0.267 95 L C 0.204 177.002 176.870 -0.119 0.000 1.182 95 L CA -0.072 54.585 54.840 -0.304 0.000 0.997 95 L CB 0.269 42.151 42.059 -0.294 0.000 1.354 95 L HN 0.631 nan 8.230 nan 0.000 0.569 96 D N -0.876 119.480 120.400 -0.074 0.000 3.072 96 D HA -0.028 4.613 4.640 0.002 0.000 0.250 96 D C 0.458 176.708 176.300 -0.085 0.000 1.304 96 D CA -0.207 53.753 54.000 -0.066 0.000 0.861 96 D CB -0.009 40.804 40.800 0.021 0.000 1.062 96 D HN 0.269 nan 8.370 nan 0.000 0.481 97 D N -1.466 118.825 120.400 -0.182 0.000 2.402 97 D HA 0.156 4.797 4.640 0.002 0.000 0.216 97 D C 1.573 177.368 176.300 -0.842 0.000 1.128 97 D CA -0.062 53.810 54.000 -0.214 0.000 0.833 97 D CB -0.189 40.600 40.800 -0.018 0.000 0.971 97 D HN 0.282 nan 8.370 nan 0.000 0.503 98 G N 0.668 108.641 108.800 -1.380 0.000 2.162 98 G HA2 -0.327 3.634 3.960 0.002 0.000 0.260 98 G HA3 -0.327 3.634 3.960 0.002 0.000 0.260 98 G C 0.251 174.646 174.900 -0.842 0.000 0.976 98 G CA 0.052 44.041 45.100 -1.852 0.000 0.655 98 G HN 0.449 nan 8.290 nan 0.000 0.533 99 R N -1.364 118.797 120.500 -0.566 0.000 2.643 99 R HA 0.485 4.826 4.340 0.002 0.000 0.272 99 R C -0.301 175.640 176.300 -0.599 0.000 0.995 99 R CA -0.854 54.960 56.100 -0.477 0.000 1.032 99 R CB 0.869 30.940 30.300 -0.382 0.000 1.126 99 R HN 0.200 nan 8.270 nan 0.000 0.505 100 W N 2.132 123.215 121.300 -0.363 0.000 2.253 100 W HA 0.101 4.762 4.660 0.002 0.000 0.322 100 W C 0.476 176.737 176.519 -0.431 0.000 1.342 100 W CA 0.291 57.477 57.345 -0.265 0.000 1.218 100 W CB 0.553 29.925 29.460 -0.145 0.000 1.205 100 W HN 0.219 nan 8.180 nan 0.000 0.551 101 H N 2.514 121.726 119.070 0.237 0.000 2.589 101 H HA 0.128 4.685 4.556 0.002 0.000 0.351 101 H C -0.596 174.783 175.328 0.086 0.000 1.074 101 H CA -0.915 55.200 56.048 0.113 0.000 1.203 101 H CB 1.927 31.716 29.762 0.045 0.000 1.558 101 H HN 0.391 nan 8.280 nan 0.000 0.522 102 Q N 2.868 122.738 119.800 0.116 0.000 2.286 102 Q HA 0.390 4.731 4.340 0.002 0.000 0.257 102 Q C -1.272 174.652 176.000 -0.125 0.000 0.941 102 Q CA -0.427 55.359 55.803 -0.027 0.000 0.912 102 Q CB 0.710 29.420 28.738 -0.047 0.000 1.192 102 Q HN 0.355 nan 8.270 nan 0.000 0.410 103 V N 4.227 123.915 119.914 -0.377 0.000 2.638 103 V HA 0.421 4.543 4.120 0.002 0.000 0.306 103 V C -1.043 174.688 176.094 -0.605 0.000 1.052 103 V CA -0.733 61.254 62.300 -0.521 0.000 0.885 103 V CB 2.076 33.422 31.823 -0.795 0.000 0.999 103 V HN 0.876 nan 8.190 nan 0.000 0.424 104 E N 3.138 123.158 120.200 -0.300 0.000 2.256 104 E HA 0.674 5.025 4.350 0.002 0.000 0.268 104 E C -1.662 174.911 176.600 -0.044 0.000 0.877 104 E CA -0.736 55.547 56.400 -0.195 0.000 0.757 104 E CB 2.975 32.588 29.700 -0.144 0.000 1.183 104 E HN 0.380 nan 8.360 nan 0.000 0.418 105 V N 3.140 123.073 119.914 0.033 0.000 2.444 105 V HA 0.416 4.537 4.120 0.002 0.000 0.294 105 V C -0.424 175.687 176.094 0.029 0.000 1.022 105 V CA -0.714 61.661 62.300 0.124 0.000 0.850 105 V CB 1.327 33.360 31.823 0.348 0.000 0.992 105 V HN 0.596 nan 8.190 nan 0.000 0.426 106 K N 4.542 124.945 120.400 0.005 0.000 2.443 106 K HA 0.680 5.001 4.320 0.002 0.000 0.251 106 K C -1.219 175.356 176.600 -0.043 0.000 0.972 106 K CA -0.975 55.291 56.287 -0.035 0.000 0.833 106 K CB 2.502 34.977 32.500 -0.041 0.000 1.317 106 K HN 0.372 nan 8.250 nan 0.000 0.441 107 M N 2.341 121.903 119.600 -0.064 0.000 2.088 107 M HA 0.200 4.681 4.480 0.002 0.000 0.346 107 M C -0.835 175.426 176.300 -0.064 0.000 1.111 107 M CA -0.419 54.838 55.300 -0.071 0.000 1.017 107 M CB 0.990 33.536 32.600 -0.090 0.000 1.568 107 M HN 0.607 nan 8.290 nan 0.000 0.445 108 E N 2.780 122.945 120.200 -0.059 0.000 2.255 108 E HA 0.538 4.889 4.350 0.002 0.000 0.245 108 E C 0.520 177.079 176.600 -0.067 0.000 0.909 108 E CA 0.286 56.652 56.400 -0.056 0.000 0.747 108 E CB 0.489 30.163 29.700 -0.043 0.000 1.215 108 E HN 0.893 nan 8.360 nan 0.000 0.424 109 G N 4.788 113.542 108.800 -0.076 0.000 2.591 109 G HA2 -0.397 3.564 3.960 0.002 0.000 0.298 109 G HA3 -0.397 3.564 3.960 0.002 0.000 0.298 109 G C 0.547 175.374 174.900 -0.122 0.000 1.195 109 G CA 0.423 45.469 45.100 -0.091 0.000 0.989 109 G HN 0.700 nan 8.290 nan 0.000 0.551 110 D N 0.938 121.257 120.400 -0.135 0.000 2.325 110 D HA 0.345 4.986 4.640 0.002 0.000 0.225 110 D C 1.222 177.439 176.300 -0.138 0.000 1.096 110 D CA 1.088 54.978 54.000 -0.184 0.000 0.844 110 D CB -0.213 40.457 40.800 -0.216 0.000 0.925 110 D HN 0.987 nan 8.370 nan 0.000 0.513 111 S N -1.232 114.413 115.700 -0.093 0.000 2.689 111 S HA 0.714 5.185 4.470 0.002 0.000 0.306 111 S C -0.525 174.052 174.600 -0.038 0.000 1.104 111 S CA -0.855 57.311 58.200 -0.056 0.000 0.973 111 S CB 2.065 65.242 63.200 -0.039 0.000 1.121 111 S HN -0.074 nan 8.310 nan 0.000 0.523 112 V N 1.725 121.638 119.914 -0.001 0.000 2.487 112 V HA 0.523 4.644 4.120 0.002 0.000 0.298 112 V C -1.208 174.912 176.094 0.043 0.000 1.028 112 V CA -0.606 61.709 62.300 0.026 0.000 0.860 112 V CB 1.111 32.990 31.823 0.093 0.000 0.991 112 V HN 0.771 nan 8.190 nan 0.000 0.427 113 L N 5.468 126.710 121.223 0.032 0.000 2.334 113 L HA 0.670 5.011 4.340 0.002 0.000 0.276 113 L C -0.578 176.324 176.870 0.053 0.000 1.014 113 L CA -0.385 54.473 54.840 0.030 0.000 0.815 113 L CB 1.641 43.701 42.059 0.002 0.000 1.268 113 L HN 0.560 nan 8.230 nan 0.000 0.428 114 L N 2.394 123.648 121.223 0.050 0.000 2.349 114 L HA 0.577 4.918 4.340 0.002 0.000 0.278 114 L C -0.818 176.062 176.870 0.017 0.000 0.996 114 L CA 0.040 54.915 54.840 0.058 0.000 0.825 114 L CB 1.518 43.625 42.059 0.081 0.000 1.243 114 L HN 0.626 nan 8.230 nan 0.000 0.412 115 E N 4.041 124.236 120.200 -0.008 0.000 2.199 115 E HA 0.665 5.016 4.350 0.002 0.000 0.269 115 E C -1.442 175.131 176.600 -0.046 0.000 0.899 115 E CA -0.903 55.480 56.400 -0.028 0.000 0.772 115 E CB 2.783 32.459 29.700 -0.041 0.000 1.155 115 E HN 0.397 nan 8.360 nan 0.000 0.408 116 V N 2.710 122.603 119.914 -0.034 0.000 2.588 116 V HA 0.120 4.242 4.120 0.002 0.000 0.304 116 V C -0.464 175.625 176.094 -0.007 0.000 1.042 116 V CA -0.846 61.435 62.300 -0.032 0.000 0.877 116 V CB 1.745 33.545 31.823 -0.038 0.000 0.996 116 V HN 0.771 nan 8.190 nan 0.000 0.425 117 D N 4.048 124.457 120.400 0.016 0.000 2.702 117 D HA -0.202 4.439 4.640 0.002 0.000 0.233 117 D C 1.350 177.654 176.300 0.007 0.000 1.164 117 D CA 1.890 55.913 54.000 0.039 0.000 0.638 117 D CB -1.003 39.856 40.800 0.097 0.000 1.041 117 D HN 1.460 nan 8.370 nan 0.000 0.422 118 G N -1.039 107.751 108.800 -0.017 0.000 2.234 118 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 118 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 118 G C 0.024 174.913 174.900 -0.019 0.000 0.987 118 G CA 0.476 45.563 45.100 -0.022 0.000 0.625 118 G HN 0.435 nan 8.290 nan 0.000 0.532 119 E N 0.741 120.933 120.200 -0.014 0.000 2.183 119 E HA 0.386 4.737 4.350 0.002 0.000 0.271 119 E C -0.166 176.425 176.600 -0.015 0.000 0.919 119 E CA -0.704 55.689 56.400 -0.012 0.000 0.781 119 E CB 1.823 31.520 29.700 -0.007 0.000 1.140 119 E HN 0.509 nan 8.360 nan 0.000 0.402 120 E N 2.005 122.197 120.200 -0.014 0.000 2.299 120 E HA 0.072 4.423 4.350 0.002 0.000 0.272 120 E C 0.639 177.234 176.600 -0.007 0.000 1.043 120 E CA -0.115 56.278 56.400 -0.011 0.000 0.895 120 E CB 0.575 30.268 29.700 -0.011 0.000 1.011 120 E HN 0.373 nan 8.360 nan 0.000 0.432 121 V N 2.768 122.679 119.914 -0.005 0.000 3.605 121 V HA 0.358 4.479 4.120 0.002 0.000 0.284 121 V C -0.177 175.918 176.094 0.001 0.000 1.386 121 V CA -0.279 62.018 62.300 -0.004 0.000 1.053 121 V CB 0.244 32.062 31.823 -0.008 0.000 0.857 121 V HN 0.451 nan 8.190 nan 0.000 0.436 122 L N 0.807 122.034 121.223 0.007 0.000 2.666 122 L HA 0.648 4.989 4.340 0.002 0.000 0.259 122 L C -1.051 175.829 176.870 0.018 0.000 0.919 122 L CA -0.561 54.286 54.840 0.012 0.000 0.927 122 L CB 2.084 44.153 42.059 0.018 0.000 1.423 122 L HN 0.283 nan 8.230 nan 0.000 0.426 123 R N 5.217 125.725 120.500 0.013 0.000 2.473 123 R HA 0.647 4.988 4.340 0.002 0.000 0.303 123 R C -1.799 174.508 176.300 0.012 0.000 1.002 123 R CA -0.604 55.504 56.100 0.012 0.000 0.884 123 R CB 1.044 31.344 30.300 0.000 0.000 1.173 123 R HN 0.759 nan 8.270 nan 0.000 0.464 124 L N 5.722 126.959 121.223 0.023 0.000 2.268 124 L HA 0.464 4.805 4.340 0.002 0.000 0.289 124 L C 0.386 177.259 176.870 0.005 0.000 1.064 124 L CA -0.457 54.395 54.840 0.020 0.000 0.824 124 L CB 0.903 42.989 42.059 0.044 0.000 1.202 124 L HN 0.487 nan 8.230 nan 0.000 0.433 125 R N 2.620 123.117 120.500 -0.006 0.000 2.500 125 R HA 0.321 4.662 4.340 0.002 0.000 0.277 125 R C -0.024 176.260 176.300 -0.027 0.000 1.026 125 R CA -0.670 55.417 56.100 -0.022 0.000 1.058 125 R CB 0.741 31.028 30.300 -0.022 0.000 1.078 125 R HN 0.521 nan 8.270 nan 0.000 0.509 126 Q N -0.593 119.174 119.800 -0.055 0.000 2.475 126 Q HA -0.152 4.189 4.340 0.002 0.000 0.280 126 Q C 0.664 176.636 176.000 -0.047 0.000 1.234 126 Q CA 0.649 56.410 55.803 -0.070 0.000 0.873 126 Q CB -1.559 27.161 28.738 -0.030 0.000 1.256 126 Q HN 0.640 nan 8.270 nan 0.000 0.475 127 V N -3.955 115.924 119.914 -0.058 0.000 3.643 127 V HA 0.292 4.414 4.120 0.002 0.000 0.280 127 V C 0.454 176.542 176.094 -0.011 0.000 1.351 127 V CA 0.782 63.090 62.300 0.013 0.000 1.073 127 V CB 1.185 33.029 31.823 0.035 0.000 0.863 127 V HN 0.375 nan 8.190 nan 0.000 0.436 128 S N -0.486 115.054 115.700 -0.267 0.000 2.572 128 S HA 0.831 5.302 4.470 0.002 0.000 0.274 128 S C -0.039 173.965 174.600 -0.994 0.000 1.150 128 S CA 0.008 57.903 58.200 -0.509 0.000 0.944 128 S CB 1.373 64.441 63.200 -0.219 0.000 1.071 128 S HN 0.697 nan 8.310 nan 0.000 0.479 129 G N 1.178 108.774 108.800 -2.007 0.000 2.773 129 G HA2 0.706 4.667 3.960 0.002 0.000 0.186 129 G HA3 0.706 4.667 3.960 0.002 0.000 0.186 129 G C -2.785 171.771 174.900 -0.574 0.000 1.411 129 G CA -2.162 42.123 45.100 -1.358 0.000 1.054 129 G HN 0.599 nan 8.290 nan 0.000 0.579 130 P HA 0.006 nan 4.420 nan 0.000 0.255 130 P C 0.431 177.688 177.300 -0.071 0.000 1.123 130 P CA 0.648 63.704 63.100 -0.074 0.000 0.766 130 P CB -0.003 31.720 31.700 0.039 0.000 0.705 137 P HA 0.120 nan 4.420 nan 0.000 0.226 137 P C 0.139 177.517 177.300 0.129 0.000 1.161 137 P CA 0.727 63.901 63.100 0.124 0.000 0.804 137 P CB 1.648 33.399 31.700 0.086 0.000 0.829 138 I N -0.075 120.577 120.570 0.137 0.000 2.689 138 I HA 0.439 4.610 4.170 0.002 0.000 0.299 138 I C -0.225 175.997 176.117 0.175 0.000 1.059 138 I CA -1.156 60.232 61.300 0.148 0.000 1.055 138 I CB 2.662 40.733 38.000 0.118 0.000 1.243 138 I HN -0.208 nan 8.210 nan 0.000 0.425 139 M N 5.256 124.982 119.600 0.210 0.000 2.321 139 M HA 0.557 5.038 4.480 0.002 0.000 0.315 139 M C -1.383 175.092 176.300 0.291 0.000 1.052 139 M CA -0.420 55.011 55.300 0.218 0.000 0.936 139 M CB 1.751 34.448 32.600 0.161 0.000 1.639 139 M HN 0.537 nan 8.290 nan 0.000 0.433 140 R N 4.524 125.170 120.500 0.244 0.000 2.589 140 R HA 0.691 5.032 4.340 0.002 0.000 0.293 140 R C -1.213 175.239 176.300 0.253 0.000 0.963 140 R CA -0.891 55.356 56.100 0.246 0.000 0.905 140 R CB 1.869 32.293 30.300 0.208 0.000 1.144 140 R HN 0.590 nan 8.270 nan 0.000 0.459 141 I N 2.022 122.734 120.570 0.237 0.000 2.439 141 I HA 0.383 4.555 4.170 0.002 0.000 0.285 141 I C -0.286 175.858 176.117 0.045 0.000 1.021 141 I CA -0.689 60.704 61.300 0.155 0.000 1.091 141 I CB 1.517 39.560 38.000 0.071 0.000 1.242 141 I HN 0.702 nan 8.210 nan 0.000 0.439 142 A N 7.778 130.675 122.820 0.127 0.000 2.330 142 A HA 0.840 5.161 4.320 0.002 0.000 0.327 142 A C -0.709 176.858 177.584 -0.030 0.000 1.155 142 A CA -0.553 51.498 52.037 0.022 0.000 0.803 142 A CB 1.169 20.194 19.000 0.041 0.000 1.208 142 A HN 0.665 nan 8.150 nan 0.000 0.477 143 L N 1.842 122.981 121.223 -0.140 0.000 2.309 143 L HA 0.573 4.914 4.340 0.002 0.000 0.282 143 L C 1.320 178.158 176.870 -0.054 0.000 1.036 143 L CA 0.163 54.919 54.840 -0.140 0.000 0.806 143 L CB 1.477 43.385 42.059 -0.253 0.000 1.220 143 L HN 1.219 nan 8.230 nan 0.000 0.429 144 G N 2.183 110.979 108.800 -0.006 0.000 2.168 144 G HA2 -0.111 3.850 3.960 0.002 0.000 0.257 144 G HA3 -0.111 3.850 3.960 0.002 0.000 0.257 144 G C 0.294 175.175 174.900 -0.032 0.000 0.997 144 G CA 0.209 45.307 45.100 -0.003 0.000 0.708 144 G HN 1.211 nan 8.290 nan 0.000 0.520 145 G N -1.798 106.969 108.800 -0.055 0.000 2.441 145 G HA2 0.642 4.603 3.960 0.002 0.000 0.294 145 G HA3 0.642 4.603 3.960 0.002 0.000 0.294 145 G C -0.797 173.966 174.900 -0.228 0.000 1.393 145 G CA -0.558 44.467 45.100 -0.124 0.000 0.796 145 G HN 0.767 nan 8.290 nan 0.000 0.494 146 L N -0.718 120.260 121.223 -0.408 0.000 2.331 146 L HA 0.590 4.931 4.340 0.002 0.000 0.268 146 L C 0.600 176.938 176.870 -0.887 0.000 1.015 146 L CA -0.945 53.356 54.840 -0.898 0.000 0.807 146 L CB 1.790 43.268 42.059 -0.969 0.000 1.293 146 L HN 0.380 nan 8.230 nan 0.000 0.451 147 L N 1.379 121.789 121.223 -1.355 0.000 2.872 147 L HA 0.350 4.691 4.340 0.002 0.000 0.245 147 L C -0.622 176.034 176.870 -0.357 0.000 1.211 147 L CA 0.005 54.459 54.840 -0.643 0.000 1.013 147 L CB -0.193 41.636 42.059 -0.382 0.000 1.326 147 L HN 0.457 nan 8.230 nan 0.000 0.525 148 F N -3.475 116.213 119.950 -0.437 0.000 2.713 148 F HA 0.687 5.215 4.527 0.002 0.000 0.311 148 F C -2.957 172.675 175.800 -0.280 0.000 1.141 148 F CA -2.654 55.163 58.000 -0.306 0.000 0.939 148 F CB 0.414 39.228 39.000 -0.310 0.000 1.325 148 F HN -0.296 nan 8.300 nan 0.000 0.453 149 P HA 0.153 nan 4.420 nan 0.000 0.266 149 P C 0.326 177.711 177.300 0.141 0.000 1.195 149 P CA 0.427 63.571 63.100 0.074 0.000 0.768 149 P CB 1.200 32.902 31.700 0.004 0.000 0.838 150 A N 2.933 125.774 122.820 0.035 0.000 1.948 150 A HA -0.218 4.104 4.320 0.002 0.000 0.220 150 A C 2.137 179.750 177.584 0.048 0.000 1.177 150 A CA 2.296 54.352 52.037 0.031 0.000 0.636 150 A CB -1.681 17.314 19.000 -0.008 0.000 0.815 150 A HN 0.624 nan 8.150 nan 0.000 0.449 151 S N 0.049 115.757 115.700 0.013 0.000 2.469 151 S HA -0.148 4.323 4.470 0.002 0.000 0.238 151 S C 1.488 176.061 174.600 -0.046 0.000 0.998 151 S CA 1.244 59.437 58.200 -0.012 0.000 0.957 151 S CB -0.629 62.555 63.200 -0.027 0.000 0.764 151 S HN 0.623 nan 8.310 nan 0.000 0.514 152 N N 0.969 119.614 118.700 -0.091 0.000 2.463 152 N HA 0.217 4.958 4.740 0.002 0.000 0.181 152 N C 0.417 175.760 175.510 -0.278 0.000 1.078 152 N CA 0.117 52.974 53.050 -0.323 0.000 0.902 152 N CB -0.219 37.797 38.487 -0.784 0.000 0.970 152 N HN 0.464 nan 8.380 nan 0.000 0.451 153 L N 1.000 122.236 121.223 0.022 0.000 2.479 153 L HA 0.022 4.363 4.340 0.002 0.000 0.270 153 L C 2.012 179.007 176.870 0.208 0.000 1.236 153 L CA -0.050 54.900 54.840 0.182 0.000 0.823 153 L CB 0.661 42.842 42.059 0.202 0.000 1.098 153 L HN -0.044 nan 8.230 nan 0.000 0.500 154 R N 0.612 121.338 120.500 0.376 0.000 2.096 154 R HA -0.034 4.308 4.340 0.002 0.000 0.235 154 R C -0.256 176.133 176.300 0.147 0.000 1.127 154 R CA 1.051 57.297 56.100 0.243 0.000 0.968 154 R CB -0.060 30.386 30.300 0.243 0.000 0.861 154 R HN 0.286 nan 8.270 nan 0.000 0.440 155 L N 0.964 122.277 121.223 0.150 0.000 2.471 155 L HA 0.417 4.759 4.340 0.002 0.000 0.263 155 L C -2.730 174.192 176.870 0.086 0.000 0.985 155 L CA -2.411 52.485 54.840 0.093 0.000 0.868 155 L CB 1.918 44.021 42.059 0.072 0.000 1.203 155 L HN -0.230 nan 8.230 nan 0.000 0.429 156 P HA 0.305 nan 4.420 nan 0.000 0.267 156 P C -1.370 175.951 177.300 0.035 0.000 1.200 156 P CA 0.084 63.212 63.100 0.048 0.000 0.772 156 P CB 0.689 32.407 31.700 0.030 0.000 0.855 157 L N 0.376 121.615 121.223 0.026 0.000 2.491 157 L HA 0.605 4.946 4.340 0.002 0.000 0.254 157 L C -1.062 175.812 176.870 0.006 0.000 1.048 157 L CA -1.098 53.752 54.840 0.016 0.000 0.855 157 L CB 0.354 42.423 42.059 0.017 0.000 1.466 157 L HN -0.045 nan 8.230 nan 0.000 0.409 158 V N 2.452 122.368 119.914 0.003 0.000 2.368 158 V HA 0.299 4.420 4.120 0.002 0.000 0.266 158 V C -1.181 174.908 176.094 -0.008 0.000 1.045 158 V CA -0.733 61.564 62.300 -0.004 0.000 0.899 158 V CB 0.784 32.606 31.823 -0.000 0.000 1.006 158 V HN 0.860 nan 8.190 nan 0.000 0.470 159 P HA -0.144 nan 4.420 nan 0.000 0.217 159 P C 0.694 177.983 177.300 -0.019 0.000 1.148 159 P CA 0.982 64.063 63.100 -0.032 0.000 0.828 159 P CB 0.271 31.932 31.700 -0.065 0.000 0.783 160 A N 0.732 123.543 122.820 -0.014 0.000 2.573 160 A HA 0.125 4.446 4.320 0.002 0.000 0.250 160 A C 0.026 177.617 177.584 0.013 0.000 1.049 160 A CA 0.275 52.310 52.037 -0.003 0.000 0.767 160 A CB -0.952 18.047 19.000 -0.003 0.000 0.965 160 A HN 0.245 nan 8.150 nan 0.000 0.514 161 L N 3.640 124.877 121.223 0.023 0.000 2.342 161 L HA 0.386 4.727 4.340 0.002 0.000 0.276 161 L C -1.036 175.868 176.870 0.056 0.000 0.997 161 L CA -0.302 54.562 54.840 0.039 0.000 0.838 161 L CB 1.631 43.716 42.059 0.043 0.000 1.224 161 L HN 0.620 nan 8.230 nan 0.000 0.416 162 D N 5.404 125.842 120.400 0.064 0.000 2.470 162 D HA 0.527 5.168 4.640 0.002 0.000 0.226 162 D C 0.242 176.599 176.300 0.096 0.000 1.196 162 D CA 0.280 54.332 54.000 0.087 0.000 0.979 162 D CB 1.043 41.895 40.800 0.087 0.000 1.059 162 D HN 0.729 nan 8.370 nan 0.000 0.515 163 G N -0.050 108.810 108.800 0.099 0.000 2.600 163 G HA2 0.433 4.395 3.960 0.002 0.000 0.293 163 G HA3 0.433 4.395 3.960 0.002 0.000 0.293 163 G C -1.226 173.711 174.900 0.061 0.000 1.408 163 G CA -0.431 44.697 45.100 0.046 0.000 0.782 163 G HN 0.452 nan 8.290 nan 0.000 0.482 164 c N -0.642 117.942 118.600 -0.025 0.000 2.435 164 c HA 0.855 5.427 4.570 0.002 0.000 0.333 164 c C -0.213 174.019 174.090 0.237 0.000 1.202 164 c CA -0.499 55.864 56.329 0.058 0.000 1.830 164 c CB 0.808 43.333 42.510 0.025 0.000 2.326 164 c HN 0.778 nan 8.230 nan 0.000 0.507 165 L N 3.519 124.929 121.223 0.311 0.000 2.381 165 L HA 0.870 5.212 4.340 0.002 0.000 0.268 165 L C -0.242 176.819 176.870 0.317 0.000 0.997 165 L CA -0.044 55.015 54.840 0.366 0.000 0.818 165 L CB 1.021 43.221 42.059 0.235 0.000 1.310 165 L HN 0.958 nan 8.230 nan 0.000 0.416 166 R N 2.480 123.137 120.500 0.262 0.000 2.733 166 R HA 0.592 4.933 4.340 0.002 0.000 0.272 166 R C -0.866 175.452 176.300 0.030 0.000 1.029 166 R CA -0.922 55.211 56.100 0.054 0.000 0.888 166 R CB 0.946 31.129 30.300 -0.195 0.000 1.251 166 R HN 0.539 nan 8.270 nan 0.000 0.464 167 R N 0.445 120.926 120.500 -0.032 0.000 3.502 167 R HA -0.166 4.175 4.340 0.002 0.000 0.266 167 R C -0.947 175.337 176.300 -0.026 0.000 1.077 167 R CA 1.477 57.548 56.100 -0.049 0.000 0.718 167 R CB -1.736 28.501 30.300 -0.105 0.000 1.120 167 R HN 0.824 nan 8.270 nan 0.000 0.457 168 D N -0.075 120.339 120.400 0.022 0.000 2.302 168 D HA 0.275 4.916 4.640 0.002 0.000 0.248 168 D C -0.318 175.823 176.300 -0.265 0.000 1.094 168 D CA -0.394 53.547 54.000 -0.098 0.000 0.897 168 D CB 1.862 42.765 40.800 0.173 0.000 1.200 168 D HN 0.016 nan 8.370 nan 0.000 0.429 169 S N 1.586 116.923 115.700 -0.605 0.000 2.672 169 S HA 0.481 4.953 4.470 0.002 0.000 0.291 169 S C -1.964 172.218 174.600 -0.696 0.000 1.145 169 S CA -0.899 57.047 58.200 -0.424 0.000 1.013 169 S CB 0.227 63.280 63.200 -0.245 0.000 1.017 169 S HN 0.451 nan 8.310 nan 0.000 0.487 170 W N 6.481 127.792 121.300 0.017 0.000 2.318 170 W HA 0.619 5.280 4.660 0.002 0.000 0.315 170 W C 0.568 177.021 176.519 -0.111 0.000 1.033 170 W CA -0.717 56.603 57.345 -0.041 0.000 1.275 170 W CB 0.146 29.632 29.460 0.044 0.000 1.250 170 W HN 0.755 nan 8.180 nan 0.000 0.421 171 L N 0.664 121.827 121.223 -0.100 0.000 6.223 171 L HA -0.373 3.968 4.340 0.002 0.000 0.053 171 L C 0.347 177.160 176.870 -0.094 0.000 2.244 171 L CA 1.092 55.791 54.840 -0.235 0.000 1.647 171 L CB -0.761 40.898 42.059 -0.668 0.000 2.769 171 L HN 0.371 nan 8.230 nan 0.000 1.016 172 D N 0.089 120.448 120.400 -0.067 0.000 2.441 172 D HA 0.159 4.800 4.640 0.002 0.000 0.231 172 D C 0.620 177.071 176.300 0.251 0.000 1.073 172 D CA -0.425 53.619 54.000 0.074 0.000 0.850 172 D CB 1.296 42.124 40.800 0.048 0.000 1.062 172 D HN 0.248 nan 8.370 nan 0.000 0.524 173 K N 2.575 123.103 120.400 0.213 0.000 2.113 173 K HA -0.192 4.129 4.320 0.002 0.000 0.208 173 K C 1.538 178.229 176.600 0.152 0.000 1.047 173 K CA 1.058 57.474 56.287 0.215 0.000 0.928 173 K CB -0.125 32.452 32.500 0.130 0.000 0.716 173 K HN 0.563 nan 8.250 nan 0.000 0.446 174 Q N -0.030 119.838 119.800 0.115 0.000 2.364 174 Q HA -0.014 4.327 4.340 0.002 0.000 0.209 174 Q C 1.585 177.646 176.000 0.101 0.000 0.977 174 Q CA 1.158 57.010 55.803 0.082 0.000 0.885 174 Q CB -0.045 28.729 28.738 0.059 0.000 0.941 174 Q HN 0.409 nan 8.270 nan 0.000 0.464 175 A N 0.387 123.312 122.820 0.174 0.000 2.308 175 A HA 0.023 4.345 4.320 0.002 0.000 0.217 175 A C 0.467 178.185 177.584 0.223 0.000 1.216 175 A CA -0.249 51.913 52.037 0.208 0.000 0.864 175 A CB 0.173 19.320 19.000 0.245 0.000 0.902 175 A HN 0.218 nan 8.150 nan 0.000 0.499 176 E N 0.374 120.647 120.200 0.121 0.000 2.351 176 E HA 0.226 4.577 4.350 0.002 0.000 0.266 176 E C 0.431 176.917 176.600 -0.189 0.000 1.031 176 E CA -0.138 56.086 56.400 -0.294 0.000 0.911 176 E CB 0.309 29.814 29.700 -0.325 0.000 0.986 176 E HN 0.496 nan 8.360 nan 0.000 0.446 177 I N 2.601 123.035 120.570 -0.227 0.000 2.585 177 I HA -0.029 4.142 4.170 0.002 0.000 0.254 177 I C 0.646 176.688 176.117 -0.125 0.000 1.129 177 I CA 0.270 61.500 61.300 -0.116 0.000 1.455 177 I CB 0.048 38.008 38.000 -0.067 0.000 1.111 177 I HN 0.460 nan 8.210 nan 0.000 0.433 178 S N -0.075 115.513 115.700 -0.186 0.000 2.595 178 S HA 0.791 5.262 4.470 0.002 0.000 0.270 178 S C -1.088 173.408 174.600 -0.175 0.000 1.145 178 S CA -0.691 57.425 58.200 -0.140 0.000 0.825 178 S CB 2.074 65.221 63.200 -0.088 0.000 1.107 178 S HN 0.153 nan 8.310 nan 0.000 0.461 179 A N 0.886 123.634 122.820 -0.120 0.000 2.427 179 A HA 0.889 5.210 4.320 0.002 0.000 0.298 179 A C -0.552 176.989 177.584 -0.072 0.000 1.036 179 A CA -0.651 51.319 52.037 -0.110 0.000 0.701 179 A CB 1.649 20.591 19.000 -0.098 0.000 1.250 179 A HN 1.133 nan 8.150 nan 0.000 0.412 180 S N 0.073 115.733 115.700 -0.067 0.000 2.568 180 S HA 0.897 5.368 4.470 0.002 0.000 0.293 180 S C -0.432 174.140 174.600 -0.046 0.000 1.089 180 S CA -0.189 57.982 58.200 -0.049 0.000 0.945 180 S CB 1.972 65.147 63.200 -0.043 0.000 1.077 180 S HN 1.830 nan 8.310 nan 0.000 0.485 181 A N 1.931 124.731 122.820 -0.035 0.000 2.381 181 A HA 0.740 5.061 4.320 0.002 0.000 0.299 181 A C -2.383 175.185 177.584 -0.026 0.000 1.049 181 A CA -1.551 50.468 52.037 -0.030 0.000 0.715 181 A CB 0.664 19.652 19.000 -0.020 0.000 1.222 181 A HN 0.563 nan 8.150 nan 0.000 0.428 182 P HA -0.060 nan 4.420 nan 0.000 0.215 182 P C 0.756 178.045 177.300 -0.019 0.000 1.157 182 P CA 2.197 65.281 63.100 -0.026 0.000 0.868 182 P CB 0.147 31.828 31.700 -0.031 0.000 0.788 183 T N -5.272 109.274 114.554 -0.015 0.000 2.831 183 T HA 0.498 4.849 4.350 0.002 0.000 0.287 183 T C -0.250 174.449 174.700 -0.001 0.000 1.070 183 T CA -0.859 61.236 62.100 -0.008 0.000 1.010 183 T CB 1.188 70.052 68.868 -0.008 0.000 1.264 183 T HN 0.006 nan 8.240 nan 0.000 0.532 184 S N 0.448 116.150 115.700 0.005 0.000 2.562 184 S HA 0.373 4.844 4.470 0.002 0.000 0.281 184 S C 0.185 174.800 174.600 0.025 0.000 1.333 184 S CA -0.882 57.326 58.200 0.013 0.000 1.052 184 S CB -0.548 62.662 63.200 0.015 0.000 0.884 184 S HN 0.645 nan 8.310 nan 0.000 0.506 185 L N 2.917 124.159 121.223 0.032 0.000 2.416 185 L HA 0.350 4.692 4.340 0.002 0.000 0.272 185 L C 0.990 177.906 176.870 0.078 0.000 1.161 185 L CA -0.185 54.686 54.840 0.052 0.000 0.845 185 L CB 0.216 42.303 42.059 0.047 0.000 1.119 185 L HN 0.649 nan 8.230 nan 0.000 0.464 186 R N 1.851 122.426 120.500 0.126 0.000 2.346 186 R HA 0.316 4.657 4.340 0.002 0.000 0.311 186 R C -0.284 176.154 176.300 0.231 0.000 0.983 186 R CA -0.470 55.748 56.100 0.198 0.000 0.880 186 R CB 1.894 32.338 30.300 0.239 0.000 1.100 186 R HN 0.602 nan 8.270 nan 0.000 0.453 187 S N 0.952 116.744 115.700 0.152 0.000 2.580 187 S HA 0.043 4.514 4.470 0.002 0.000 0.274 187 S C 0.628 175.182 174.600 -0.076 0.000 1.329 187 S CA -0.624 57.603 58.200 0.044 0.000 1.036 187 S CB 0.596 63.825 63.200 0.050 0.000 0.919 187 S HN 0.750 nan 8.310 nan 0.000 0.515 188 c N 3.644 122.112 118.600 -0.220 0.000 2.319 188 c HA 0.463 5.034 4.570 0.002 0.000 0.350 188 c C 0.991 175.068 174.090 -0.021 0.000 1.326 188 c CA -0.003 56.142 56.329 -0.307 0.000 1.737 188 c CB -2.437 39.931 42.510 -0.238 0.000 1.988 188 c HN 0.918 nan 8.230 nan 0.000 0.582 189 D N 0.000 120.418 120.400 0.030 0.000 6.856 189 D HA 0.000 4.641 4.640 0.002 0.000 0.175 189 D CA 0.000 54.036 54.000 0.059 0.000 0.868 189 D CB 0.000 40.828 40.800 0.047 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683