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 1tp9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAPIAVGDVL PDGKLAYFDE QDQLQEVSVH SLVAGKKVIL FGVPGAFTPT DATA SEQUENCE CSLKHVPGFI EKAGELKSKG VTEILCISVN DPFVMKAWAK SYPENKHVKF DATA SEQUENCE LADGSATYTH ALGLELDLQE KGLGTRSRRF ALLVDDLKVK AANIEGGGEF DATA SEQUENCE TVSSAEDILK DL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 A N 0.536 123.342 122.820 -0.023 0.000 2.366 2 A HA 0.730 5.050 4.320 0.000 0.000 0.249 2 A C -2.526 175.026 177.584 -0.053 0.000 1.084 2 A CA -1.033 50.986 52.037 -0.029 0.000 0.794 2 A CB -0.825 18.161 19.000 -0.024 0.000 1.034 2 A HN 0.482 nan 8.150 nan 0.000 0.491 3 P HA 0.110 nan 4.420 nan 0.000 0.265 3 P C 0.002 177.243 177.300 -0.098 0.000 1.193 3 P CA 0.081 63.123 63.100 -0.096 0.000 0.765 3 P CB 0.267 31.920 31.700 -0.078 0.000 0.823 4 I N 2.171 122.657 120.570 -0.140 0.000 2.815 4 I HA 0.234 4.404 4.170 0.000 0.000 0.291 4 I C 0.029 176.092 176.117 -0.090 0.000 1.209 4 I CA 0.543 61.770 61.300 -0.121 0.000 1.431 4 I CB 0.281 38.183 38.000 -0.163 0.000 1.351 4 I HN 0.381 nan 8.210 nan 0.000 0.585 5 A N 6.267 129.053 122.820 -0.058 0.000 2.479 5 A HA 0.645 4.965 4.320 0.000 0.000 0.296 5 A C -0.755 176.815 177.584 -0.023 0.000 1.121 5 A CA -0.688 51.328 52.037 -0.036 0.000 0.743 5 A CB 1.188 20.172 19.000 -0.027 0.000 1.323 5 A HN 0.491 nan 8.150 nan 0.000 0.415 6 V N 1.194 121.101 119.914 -0.012 0.000 2.617 6 V HA 0.368 4.488 4.120 0.000 0.000 0.304 6 V C 1.603 177.692 176.094 -0.007 0.000 1.040 6 V CA 2.237 64.535 62.300 -0.004 0.000 1.149 6 V CB 0.125 31.948 31.823 0.001 0.000 0.914 6 V HN 2.154 nan 8.190 nan 0.000 0.487 7 G N 3.745 112.541 108.800 -0.006 0.000 2.234 7 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 7 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 7 G C -0.005 174.889 174.900 -0.010 0.000 0.997 7 G CA 0.034 45.130 45.100 -0.007 0.000 0.623 7 G HN 0.663 nan 8.290 nan 0.000 0.514 8 D N 0.477 120.869 120.400 -0.013 0.000 2.357 8 D HA 0.458 5.098 4.640 0.000 0.000 0.242 8 D C 0.764 177.056 176.300 -0.013 0.000 1.153 8 D CA 0.065 54.057 54.000 -0.015 0.000 0.918 8 D CB 1.600 42.386 40.800 -0.023 0.000 1.181 8 D HN 0.239 nan 8.370 nan 0.000 0.435 9 V N 1.898 121.805 119.914 -0.011 0.000 2.481 9 V HA 0.137 4.257 4.120 0.000 0.000 0.286 9 V C 0.392 176.486 176.094 0.001 0.000 1.042 9 V CA -0.910 61.382 62.300 -0.014 0.000 0.928 9 V CB 1.428 33.242 31.823 -0.015 0.000 0.986 9 V HN 0.332 nan 8.190 nan 0.000 0.462 10 L N 8.865 130.086 121.223 -0.002 0.000 2.477 10 L HA 0.342 4.682 4.340 0.000 0.000 0.272 10 L C -1.859 175.120 176.870 0.181 0.000 1.157 10 L CA -0.747 54.128 54.840 0.059 0.000 0.889 10 L CB 0.502 42.599 42.059 0.063 0.000 1.158 10 L HN 0.481 nan 8.230 nan 0.000 0.473 11 P HA 0.060 nan 4.420 nan 0.000 0.269 11 P C -0.797 176.842 177.300 0.565 0.000 1.215 11 P CA -0.324 62.971 63.100 0.324 0.000 0.780 11 P CB 0.554 32.358 31.700 0.174 0.000 0.898 12 D N -0.468 120.063 120.400 0.219 0.000 2.398 12 D HA 0.544 5.184 4.640 0.000 0.000 0.247 12 D C 0.488 176.736 176.300 -0.086 0.000 1.227 12 D CA 0.363 54.046 54.000 -0.528 0.000 0.980 12 D CB 0.857 41.051 40.800 -1.010 0.000 1.106 12 D HN 0.580 nan 8.370 nan 0.000 0.493 13 G N -0.130 108.516 108.800 -0.257 0.000 2.342 13 G HA2 0.360 4.320 3.960 0.000 0.000 0.297 13 G HA3 0.360 4.320 3.960 0.000 0.000 0.297 13 G C -1.657 173.073 174.900 -0.284 0.000 1.313 13 G CA -0.741 44.227 45.100 -0.219 0.000 0.830 13 G HN 0.492 nan 8.290 nan 0.000 0.506 14 K N -0.063 120.207 120.400 -0.218 0.000 2.345 14 K HA 0.793 5.113 4.320 0.000 0.000 0.255 14 K C -1.114 175.385 176.600 -0.168 0.000 0.934 14 K CA -0.723 55.469 56.287 -0.158 0.000 0.801 14 K CB 1.366 33.823 32.500 -0.071 0.000 1.137 14 K HN 0.431 nan 8.250 nan 0.000 0.424 15 L N 2.493 123.619 121.223 -0.162 0.000 2.371 15 L HA 0.774 5.114 4.340 0.000 0.000 0.262 15 L C -0.891 175.946 176.870 -0.055 0.000 1.006 15 L CA -1.079 53.682 54.840 -0.132 0.000 0.818 15 L CB 2.255 44.181 42.059 -0.222 0.000 1.354 15 L HN 0.816 nan 8.230 nan 0.000 0.415 16 A N 1.592 124.416 122.820 0.006 0.000 2.423 16 A HA 0.977 5.297 4.320 0.000 0.000 0.304 16 A C -1.805 175.925 177.584 0.244 0.000 1.104 16 A CA -0.386 51.717 52.037 0.109 0.000 0.757 16 A CB 1.868 20.884 19.000 0.025 0.000 1.313 16 A HN 0.693 nan 8.150 nan 0.000 0.423 17 Y N -2.280 117.953 120.300 -0.111 0.000 2.638 17 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 17 Y C -1.931 173.898 175.900 -0.118 0.000 1.182 17 Y CA -2.655 55.426 58.100 -0.032 0.000 1.102 17 Y CB -0.146 38.328 38.460 0.023 0.000 1.343 17 Y HN 0.477 nan 8.280 nan 0.000 0.463 18 F N 3.645 123.541 119.950 -0.090 0.000 2.411 18 F HA 0.382 4.910 4.527 0.001 0.000 0.350 18 F C 0.594 176.249 175.800 -0.242 0.000 1.114 18 F CA -0.016 57.871 58.000 -0.187 0.000 1.135 18 F CB 0.791 39.715 39.000 -0.127 0.000 1.120 18 F HN 0.649 nan 8.300 nan 0.000 0.495 19 D N 1.811 122.095 120.400 -0.194 0.000 2.433 19 D HA 0.071 4.711 4.640 0.000 0.000 0.255 19 D C 0.810 177.096 176.300 -0.023 0.000 1.226 19 D CA -0.374 53.523 54.000 -0.172 0.000 1.015 19 D CB 0.534 41.199 40.800 -0.225 0.000 1.091 19 D HN 0.363 nan 8.370 nan 0.000 0.527 20 E N -0.526 119.663 120.200 -0.018 0.000 2.265 20 E HA -0.171 4.179 4.350 0.000 0.000 0.196 20 E C 1.020 177.632 176.600 0.020 0.000 0.996 20 E CA 1.008 57.416 56.400 0.014 0.000 0.832 20 E CB -0.375 29.332 29.700 0.011 0.000 0.756 20 E HN 0.533 nan 8.360 nan 0.000 0.491 21 Q N 0.739 120.545 119.800 0.010 0.000 2.225 21 Q HA 0.115 4.455 4.340 0.000 0.000 0.222 21 Q C -0.551 175.480 176.000 0.052 0.000 0.887 21 Q CA 0.104 55.919 55.803 0.019 0.000 0.958 21 Q CB 0.132 28.871 28.738 0.001 0.000 1.058 21 Q HN 0.043 nan 8.270 nan 0.000 0.459 22 D N 0.692 121.150 120.400 0.096 0.000 2.689 22 D HA -0.169 4.471 4.640 0.000 0.000 0.237 22 D C -0.979 175.506 176.300 0.307 0.000 1.148 22 D CA 0.612 54.747 54.000 0.225 0.000 0.656 22 D CB -0.189 40.693 40.800 0.136 0.000 1.050 22 D HN 0.102 nan 8.370 nan 0.000 0.426 23 Q N 0.392 120.244 119.800 0.086 0.000 2.333 23 Q HA 0.342 4.682 4.340 0.000 0.000 0.268 23 Q C -0.357 175.307 176.000 -0.560 0.000 1.007 23 Q CA -1.099 54.604 55.803 -0.167 0.000 0.810 23 Q CB 1.617 30.270 28.738 -0.142 0.000 1.264 23 Q HN 0.394 nan 8.270 nan 0.000 0.452 24 L N 4.427 125.067 121.223 -0.973 0.000 2.852 24 L HA -0.120 4.220 4.340 0.000 0.000 0.281 24 L C -0.390 176.205 176.870 -0.459 0.000 1.110 24 L CA 1.067 55.365 54.840 -0.904 0.000 1.030 24 L CB 0.045 41.691 42.059 -0.688 0.000 1.405 24 L HN 0.354 nan 8.230 nan 0.000 0.464 25 Q N 5.209 124.751 119.800 -0.431 0.000 2.241 25 Q HA 0.413 4.753 4.340 0.000 0.000 0.254 25 Q C -0.647 175.318 176.000 -0.060 0.000 0.917 25 Q CA -0.152 55.494 55.803 -0.262 0.000 0.919 25 Q CB 1.637 30.110 28.738 -0.442 0.000 1.237 25 Q HN 0.589 nan 8.270 nan 0.000 0.434 26 E N 1.236 121.425 120.200 -0.018 0.000 2.220 26 E HA 0.496 4.846 4.350 0.000 0.000 0.256 26 E C -1.310 175.303 176.600 0.021 0.000 0.881 26 E CA -0.414 55.993 56.400 0.012 0.000 0.766 26 E CB 2.312 31.995 29.700 -0.028 0.000 1.187 26 E HN 0.180 nan 8.360 nan 0.000 0.419 27 V N 2.113 122.046 119.914 0.032 0.000 3.001 27 V HA 0.419 4.539 4.120 0.000 0.000 0.314 27 V C -0.353 175.699 176.094 -0.070 0.000 1.099 27 V CA -0.542 61.762 62.300 0.007 0.000 0.989 27 V CB 2.384 34.255 31.823 0.081 0.000 1.040 27 V HN 0.728 nan 8.190 nan 0.000 0.434 28 S N 3.146 118.798 115.700 -0.079 0.000 2.580 28 S HA 0.248 4.718 4.470 0.000 0.000 0.274 28 S C 0.932 175.444 174.600 -0.146 0.000 1.329 28 S CA 0.083 58.203 58.200 -0.133 0.000 1.036 28 S CB 1.575 64.703 63.200 -0.120 0.000 0.919 28 S HN 0.600 nan 8.310 nan 0.000 0.515 29 V N 3.321 123.103 119.914 -0.219 0.000 2.307 29 V HA -0.147 3.973 4.120 0.000 0.000 0.245 29 V C 2.274 178.395 176.094 0.045 0.000 1.045 29 V CA 2.213 64.413 62.300 -0.166 0.000 1.024 29 V CB -1.375 30.288 31.823 -0.266 0.000 0.651 29 V HN 1.006 nan 8.190 nan 0.000 0.449 30 H N 0.406 119.430 119.070 -0.076 0.000 2.421 30 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 30 H C 2.508 177.812 175.328 -0.040 0.000 1.087 30 H CA 1.191 57.216 56.048 -0.039 0.000 1.330 30 H CB -0.024 29.727 29.762 -0.019 0.000 1.388 30 H HN 0.602 nan 8.280 nan 0.000 0.526 31 S N 1.055 116.795 115.700 0.066 0.000 2.400 31 S HA -0.133 4.337 4.470 0.000 0.000 0.232 31 S C 2.007 176.613 174.600 0.009 0.000 1.025 31 S CA 0.918 59.133 58.200 0.026 0.000 0.993 31 S CB -0.454 62.747 63.200 0.002 0.000 0.808 31 S HN 0.334 nan 8.310 nan 0.000 0.478 32 L N 0.887 122.103 121.223 -0.012 0.000 2.249 32 L HA 0.171 4.511 4.340 0.000 0.000 0.207 32 L C 2.397 179.253 176.870 -0.023 0.000 1.090 32 L CA 0.844 55.663 54.840 -0.036 0.000 0.802 32 L CB -0.032 41.971 42.059 -0.093 0.000 0.947 32 L HN 0.493 nan 8.230 nan 0.000 0.453 33 V N -4.532 115.379 119.914 -0.005 0.000 3.548 33 V HA 0.455 4.575 4.120 0.000 0.000 0.279 33 V C 0.985 177.065 176.094 -0.024 0.000 1.446 33 V CA -0.137 62.156 62.300 -0.011 0.000 1.023 33 V CB -0.091 31.731 31.823 -0.002 0.000 0.820 33 V HN 0.072 nan 8.190 nan 0.000 0.438 34 A N 1.134 123.942 122.820 -0.018 0.000 2.511 34 A HA 0.506 4.826 4.320 0.000 0.000 0.242 34 A C 1.644 179.213 177.584 -0.025 0.000 1.069 34 A CA 0.852 52.865 52.037 -0.040 0.000 0.763 34 A CB -0.726 18.267 19.000 -0.012 0.000 1.001 34 A HN 2.100 nan 8.150 nan 0.000 0.498 35 G N 1.516 110.297 108.800 -0.031 0.000 2.155 35 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 35 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 35 G C 0.121 175.011 174.900 -0.017 0.000 0.983 35 G CA 1.046 46.133 45.100 -0.020 0.000 0.676 35 G HN 0.921 nan 8.290 nan 0.000 0.528 36 K N -0.775 119.614 120.400 -0.019 0.000 2.443 36 K HA 0.563 4.883 4.320 0.000 0.000 0.251 36 K C -0.496 176.098 176.600 -0.010 0.000 0.972 36 K CA -1.038 55.241 56.287 -0.014 0.000 0.833 36 K CB 2.071 34.562 32.500 -0.015 0.000 1.317 36 K HN 0.042 nan 8.250 nan 0.000 0.441 37 K N 2.331 122.729 120.400 -0.004 0.000 2.253 37 K HA 0.292 4.612 4.320 0.000 0.000 0.277 37 K C -0.721 175.884 176.600 0.008 0.000 1.053 37 K CA -0.471 55.818 56.287 0.004 0.000 0.892 37 K CB 0.833 33.337 32.500 0.007 0.000 1.102 37 K HN 0.516 nan 8.250 nan 0.000 0.469 38 V N 1.794 121.717 119.914 0.014 0.000 3.102 38 V HA 0.625 4.745 4.120 0.000 0.000 0.312 38 V C -0.648 175.469 176.094 0.037 0.000 1.135 38 V CA -1.086 61.223 62.300 0.016 0.000 1.022 38 V CB 1.746 33.570 31.823 0.001 0.000 1.056 38 V HN 0.623 nan 8.190 nan 0.000 0.436 39 I N 2.755 123.348 120.570 0.038 0.000 2.404 39 I HA 0.520 4.690 4.170 0.000 0.000 0.293 39 I C -1.052 175.076 176.117 0.019 0.000 0.992 39 I CA -0.681 60.651 61.300 0.055 0.000 1.149 39 I CB 1.790 39.837 38.000 0.077 0.000 1.315 39 I HN 0.549 nan 8.210 nan 0.000 0.446 40 L N 8.848 130.106 121.223 0.060 0.000 2.319 40 L HA 0.575 4.915 4.340 0.000 0.000 0.281 40 L C -1.081 175.806 176.870 0.029 0.000 1.005 40 L CA -0.304 54.554 54.840 0.029 0.000 0.828 40 L CB 0.948 43.091 42.059 0.140 0.000 1.227 40 L HN 0.412 nan 8.230 nan 0.000 0.415 41 F N 2.796 122.484 119.950 -0.436 0.000 2.520 41 F HA 0.967 5.494 4.527 0.000 0.000 0.322 41 F C 0.094 175.345 175.800 -0.915 0.000 1.103 41 F CA -0.900 56.669 58.000 -0.717 0.000 0.926 41 F CB 1.394 39.928 39.000 -0.777 0.000 1.154 41 F HN 0.597 nan 8.300 nan 0.000 0.453 42 G N 1.787 109.697 108.800 -1.484 0.000 2.432 42 G HA2 0.655 4.615 3.960 0.000 0.000 0.331 42 G HA3 0.655 4.615 3.960 0.000 0.000 0.331 42 G C -1.424 173.218 174.900 -0.430 0.000 1.170 42 G CA -0.812 43.675 45.100 -1.021 0.000 0.943 42 G HN 1.352 nan 8.290 nan 0.000 0.483 43 V N -0.343 119.463 119.914 -0.179 0.000 2.876 43 V HA 0.630 4.750 4.120 0.000 0.000 0.312 43 V C -2.260 173.860 176.094 0.043 0.000 1.085 43 V CA -2.207 60.107 62.300 0.022 0.000 0.945 43 V CB 2.299 34.187 31.823 0.108 0.000 1.017 43 V HN 0.435 nan 8.190 nan 0.000 0.428 44 P HA 0.173 nan 4.420 nan 0.000 0.217 44 P C 0.631 177.925 177.300 -0.009 0.000 1.150 44 P CA 1.767 64.895 63.100 0.047 0.000 0.832 44 P CB 0.128 31.866 31.700 0.064 0.000 0.787 45 G N -1.687 107.075 108.800 -0.063 0.000 2.715 45 G HA2 0.512 4.472 3.960 0.000 0.000 0.297 45 G HA3 0.512 4.472 3.960 0.000 0.000 0.297 45 G C -1.173 173.443 174.900 -0.474 0.000 1.386 45 G CA -0.138 44.857 45.100 -0.176 0.000 1.157 45 G HN 0.159 nan 8.290 nan 0.000 0.585 46 A N 1.304 123.672 122.820 -0.753 0.000 2.565 46 A HA 0.552 4.872 4.320 0.000 0.000 0.237 46 A C 0.956 177.916 177.584 -1.041 0.000 1.053 46 A CA 1.111 52.120 52.037 -1.713 0.000 0.755 46 A CB -0.508 17.872 19.000 -1.033 0.000 0.980 46 A HN 1.747 nan 8.150 nan 0.000 0.506 47 F N -0.924 118.228 119.950 -1.329 0.000 2.705 47 F HA -0.264 4.263 4.527 -0.000 0.000 0.413 47 F C 1.430 177.116 175.800 -0.189 0.000 0.588 47 F CA 1.550 59.280 58.000 -0.450 0.000 1.187 47 F CB -2.359 36.467 39.000 -0.291 0.000 1.737 47 F HN 0.917 nan 8.300 nan 0.000 0.285 48 T N -2.062 112.437 114.554 -0.092 0.000 2.882 48 T HA 0.443 4.793 4.350 0.000 0.000 0.287 48 T C -1.415 173.320 174.700 0.059 0.000 1.014 48 T CA -1.188 60.911 62.100 -0.002 0.000 1.049 48 T CB 2.072 70.926 68.868 -0.024 0.000 1.001 48 T HN -0.216 nan 8.240 nan 0.000 0.525 49 P HA -0.046 nan 4.420 nan 0.000 0.213 49 P C 1.748 179.084 177.300 0.060 0.000 1.170 49 P CA 1.215 64.355 63.100 0.067 0.000 0.893 49 P CB -0.209 31.516 31.700 0.042 0.000 0.784 50 T N -1.058 113.513 114.554 0.028 0.000 2.746 50 T HA -0.169 4.181 4.350 0.000 0.000 0.267 50 T C 1.836 176.547 174.700 0.019 0.000 1.039 50 T CA 1.504 63.578 62.100 -0.044 0.000 1.142 50 T CB -1.335 67.495 68.868 -0.062 0.000 0.866 50 T HN 0.126 nan 8.240 nan 0.000 0.444 51 C N 1.303 120.690 119.300 0.144 0.000 2.413 51 C HA -0.051 4.409 4.460 0.000 0.000 0.276 51 C C 3.166 178.426 174.990 0.450 0.000 1.248 51 C CA 0.856 60.061 59.018 0.312 0.000 1.742 51 C CB -1.214 26.687 27.740 0.268 0.000 2.017 51 C HN 0.506 nan 8.230 nan 0.000 0.481 52 S N 0.305 116.258 115.700 0.423 0.000 2.439 52 S HA 0.165 4.635 4.470 0.000 0.000 0.224 52 S C 1.562 176.390 174.600 0.381 0.000 1.029 52 S CA 0.789 59.341 58.200 0.586 0.000 0.946 52 S CB -0.105 63.397 63.200 0.503 0.000 0.797 52 S HN 0.550 nan 8.310 nan 0.000 0.504 53 L N -0.109 121.241 121.223 0.212 0.000 2.556 53 L HA 0.297 4.637 4.340 0.000 0.000 0.226 53 L C 1.973 178.876 176.870 0.056 0.000 1.089 53 L CA 0.505 55.423 54.840 0.130 0.000 0.864 53 L CB 0.117 42.225 42.059 0.082 0.000 1.067 53 L HN 0.085 nan 8.230 nan 0.000 0.477 54 K N -1.689 118.706 120.400 -0.009 0.000 2.509 54 K HA 0.094 4.414 4.320 0.000 0.000 0.205 54 K C 1.633 178.163 176.600 -0.117 0.000 1.336 54 K CA 0.004 56.198 56.287 -0.154 0.000 0.912 54 K CB 0.251 32.486 32.500 -0.441 0.000 1.568 54 K HN 0.115 nan 8.250 nan 0.000 0.475 55 H N 0.828 119.775 119.070 -0.204 0.000 2.261 55 H HA -0.044 4.512 4.556 0.000 0.000 0.301 55 H C 2.054 177.456 175.328 0.124 0.000 1.067 55 H CA 1.386 57.440 56.048 0.011 0.000 1.297 55 H CB 0.367 30.229 29.762 0.167 0.000 1.377 55 H HN -0.135 nan 8.280 nan 0.000 0.492 56 V N 1.209 121.306 119.914 0.306 0.000 2.295 56 V HA -0.181 3.939 4.120 0.000 0.000 0.246 56 V C -0.755 175.321 176.094 -0.029 0.000 1.049 56 V CA 1.937 64.311 62.300 0.122 0.000 1.024 56 V CB -1.102 30.683 31.823 -0.063 0.000 0.648 56 V HN 0.446 nan 8.190 nan 0.000 0.447 57 P HA -0.140 nan 4.420 nan 0.000 0.216 57 P C 1.717 178.993 177.300 -0.039 0.000 1.150 57 P CA 1.847 64.935 63.100 -0.020 0.000 0.843 57 P CB -0.331 31.401 31.700 0.054 0.000 0.787 58 G N -1.201 107.574 108.800 -0.042 0.000 2.446 58 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 58 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 58 G C 1.222 175.957 174.900 -0.276 0.000 1.168 58 G CA 0.555 45.564 45.100 -0.152 0.000 0.771 58 G HN 0.170 nan 8.290 nan 0.000 0.551 59 F N 0.646 120.471 119.950 -0.207 0.000 2.186 59 F HA 0.154 4.681 4.527 0.000 0.000 0.299 59 F C 2.602 178.295 175.800 -0.179 0.000 1.090 59 F CA 0.510 58.347 58.000 -0.272 0.000 1.307 59 F CB -0.148 38.517 39.000 -0.558 0.000 1.019 59 F HN 0.062 nan 8.300 nan 0.000 0.489 60 I N -0.232 120.323 120.570 -0.024 0.000 2.179 60 I HA -0.273 3.897 4.170 0.000 0.000 0.242 60 I C 2.610 178.673 176.117 -0.089 0.000 1.088 60 I CA 1.605 62.862 61.300 -0.072 0.000 1.357 60 I CB -0.485 37.454 38.000 -0.101 0.000 1.051 60 I HN 0.166 nan 8.210 nan 0.000 0.409 61 E N 1.317 121.467 120.200 -0.084 0.000 2.110 61 E HA -0.225 4.125 4.350 0.000 0.000 0.193 61 E C 1.509 178.054 176.600 -0.091 0.000 0.988 61 E CA 1.127 57.478 56.400 -0.081 0.000 0.804 61 E CB 0.207 29.866 29.700 -0.069 0.000 0.745 61 E HN 0.264 nan 8.360 nan 0.000 0.458 62 K N -0.065 120.268 120.400 -0.111 0.000 2.404 62 K HA 0.172 4.492 4.320 0.000 0.000 0.194 62 K C 1.507 178.078 176.600 -0.049 0.000 1.023 62 K CA 0.534 56.760 56.287 -0.102 0.000 1.094 62 K CB 0.557 32.954 32.500 -0.171 0.000 0.841 62 K HN 0.138 nan 8.250 nan 0.000 0.523 63 A N 1.156 123.953 122.820 -0.038 0.000 1.883 63 A HA -0.118 4.202 4.320 0.000 0.000 0.217 63 A C 2.358 179.992 177.584 0.085 0.000 1.186 63 A CA 2.153 54.214 52.037 0.040 0.000 0.624 63 A CB -1.006 17.976 19.000 -0.030 0.000 0.822 63 A HN 0.349 nan 8.150 nan 0.000 0.444 64 G N -0.620 108.186 108.800 0.010 0.000 2.418 64 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 64 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 64 G C 1.446 176.370 174.900 0.041 0.000 1.158 64 G CA 1.012 46.143 45.100 0.051 0.000 0.771 64 G HN 0.673 nan 8.290 nan 0.000 0.545 65 E N 0.025 120.231 120.200 0.010 0.000 2.072 65 E HA -0.011 4.339 4.350 0.000 0.000 0.191 65 E C 2.601 179.209 176.600 0.014 0.000 0.985 65 E CA 0.397 56.799 56.400 0.003 0.000 0.801 65 E CB -0.176 29.512 29.700 -0.020 0.000 0.750 65 E HN 0.384 nan 8.360 nan 0.000 0.452 66 L N 1.195 122.433 121.223 0.025 0.000 2.012 66 L HA -0.225 4.115 4.340 0.000 0.000 0.210 66 L C 2.425 179.325 176.870 0.050 0.000 1.073 66 L CA 1.323 56.188 54.840 0.043 0.000 0.748 66 L CB -0.378 41.727 42.059 0.076 0.000 0.891 66 L HN 0.037 nan 8.230 nan 0.000 0.431 67 K N -0.441 119.998 120.400 0.066 0.000 2.097 67 K HA -0.098 4.222 4.320 0.000 0.000 0.206 67 K C 2.227 178.847 176.600 0.033 0.000 1.049 67 K CA 1.475 57.794 56.287 0.053 0.000 0.933 67 K CB -0.200 32.343 32.500 0.071 0.000 0.717 67 K HN 0.201 nan 8.250 nan 0.000 0.442 68 S N 1.105 116.824 115.700 0.032 0.000 2.419 68 S HA -0.033 4.437 4.470 0.000 0.000 0.233 68 S C 1.254 175.862 174.600 0.014 0.000 1.016 68 S CA 1.041 59.253 58.200 0.020 0.000 0.974 68 S CB 0.069 63.279 63.200 0.016 0.000 0.786 68 S HN 0.196 nan 8.310 nan 0.000 0.492 69 K N 0.595 121.005 120.400 0.015 0.000 2.500 69 K HA 0.268 4.588 4.320 0.000 0.000 0.206 69 K C 1.071 177.679 176.600 0.014 0.000 1.034 69 K CA 0.423 56.717 56.287 0.012 0.000 1.179 69 K CB 0.208 32.715 32.500 0.011 0.000 0.884 69 K HN 0.419 nan 8.250 nan 0.000 0.493 70 G N 0.648 109.457 108.800 0.014 0.000 2.157 70 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 70 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 70 G C 0.109 175.017 174.900 0.013 0.000 0.982 70 G CA -0.076 45.030 45.100 0.011 0.000 0.650 70 G HN 0.139 nan 8.290 nan 0.000 0.527 71 V N 1.870 121.797 119.914 0.022 0.000 2.461 71 V HA 0.516 4.636 4.120 0.000 0.000 0.275 71 V C 1.564 177.665 176.094 0.012 0.000 1.047 71 V CA 0.982 63.298 62.300 0.026 0.000 0.955 71 V CB 1.239 33.092 31.823 0.049 0.000 0.988 71 V HN 0.683 nan 8.190 nan 0.000 0.471 72 T N 0.351 114.904 114.554 -0.002 0.000 2.985 72 T HA 0.305 4.655 4.350 0.000 0.000 0.254 72 T C 0.327 175.006 174.700 -0.035 0.000 1.021 72 T CA -0.130 61.956 62.100 -0.023 0.000 0.957 72 T CB 0.469 69.324 68.868 -0.022 0.000 1.047 72 T HN 0.508 nan 8.240 nan 0.000 0.511 73 E N 0.808 120.994 120.200 -0.023 0.000 2.308 73 E HA 0.531 4.881 4.350 0.000 0.000 0.275 73 E C -1.405 175.182 176.600 -0.022 0.000 0.890 73 E CA -0.567 55.811 56.400 -0.037 0.000 0.754 73 E CB 2.633 32.305 29.700 -0.047 0.000 1.207 73 E HN 0.379 nan 8.360 nan 0.000 0.426 74 I N 3.737 124.287 120.570 -0.033 0.000 2.420 74 I HA 0.314 4.484 4.170 0.000 0.000 0.282 74 I C -0.440 175.598 176.117 -0.130 0.000 1.019 74 I CA -0.445 60.835 61.300 -0.034 0.000 1.130 74 I CB 0.881 38.901 38.000 0.033 0.000 1.262 74 I HN 0.165 nan 8.210 nan 0.000 0.454 75 L N 5.893 127.006 121.223 -0.183 0.000 2.296 75 L HA 0.474 4.814 4.340 0.000 0.000 0.286 75 L C -0.372 176.131 176.870 -0.613 0.000 1.023 75 L CA -0.595 54.051 54.840 -0.323 0.000 0.812 75 L CB 1.982 43.902 42.059 -0.231 0.000 1.223 75 L HN 0.621 nan 8.230 nan 0.000 0.421 76 C N 6.115 124.892 119.300 -0.871 0.000 2.273 76 C HA 0.577 5.037 4.460 0.000 0.000 0.328 76 C C 0.063 174.669 174.990 -0.640 0.000 1.275 76 C CA -0.599 57.639 59.018 -1.300 0.000 1.704 76 C CB -0.150 26.719 27.740 -1.451 0.000 2.326 76 C HN 0.794 nan 8.230 nan 0.000 0.517 77 I N 5.698 125.956 120.570 -0.520 0.000 2.441 77 I HA 0.614 4.784 4.170 0.000 0.000 0.295 77 I C -0.206 175.840 176.117 -0.118 0.000 0.994 77 I CA 0.430 61.612 61.300 -0.198 0.000 1.144 77 I CB 1.684 39.651 38.000 -0.055 0.000 1.314 77 I HN 0.732 nan 8.210 nan 0.000 0.445 78 S N 4.692 120.395 115.700 0.005 0.000 2.564 78 S HA 0.460 4.930 4.470 0.000 0.000 0.274 78 S C -0.849 173.785 174.600 0.057 0.000 1.124 78 S CA -0.603 57.618 58.200 0.034 0.000 0.869 78 S CB 1.859 65.095 63.200 0.060 0.000 1.105 78 S HN 0.396 nan 8.310 nan 0.000 0.472 79 V N 5.310 125.252 119.914 0.047 0.000 2.157 79 V HA 0.359 4.479 4.120 0.000 0.000 0.241 79 V C 0.059 176.182 176.094 0.050 0.000 1.349 79 V CA 0.055 62.386 62.300 0.053 0.000 1.319 79 V CB -1.524 30.324 31.823 0.041 0.000 1.421 79 V HN 0.634 nan 8.190 nan 0.000 0.501 80 N N 1.917 120.660 118.700 0.071 0.000 2.484 80 N HA 0.276 5.016 4.740 0.000 0.000 0.269 80 N C -1.035 174.551 175.510 0.127 0.000 1.237 80 N CA -0.657 52.445 53.050 0.086 0.000 0.838 80 N CB 2.893 41.425 38.487 0.075 0.000 1.593 80 N HN 0.666 nan 8.380 nan 0.000 0.485 81 D N -0.448 120.046 120.400 0.157 0.000 2.358 81 D HA 0.219 4.859 4.640 0.000 0.000 0.244 81 D C -1.619 174.821 176.300 0.234 0.000 1.163 81 D CA -1.005 53.121 54.000 0.209 0.000 0.945 81 D CB 0.837 41.800 40.800 0.271 0.000 1.152 81 D HN 0.200 nan 8.370 nan 0.000 0.451 82 P HA -0.104 nan 4.420 nan 0.000 0.223 82 P C 0.920 178.320 177.300 0.165 0.000 1.151 82 P CA 0.916 64.130 63.100 0.190 0.000 0.787 82 P CB -0.068 31.682 31.700 0.083 0.000 0.788 83 F N -0.052 120.057 119.950 0.265 0.000 2.113 83 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 83 F C 2.574 178.411 175.800 0.062 0.000 1.103 83 F CA 1.001 59.043 58.000 0.070 0.000 1.248 83 F CB -1.625 37.405 39.000 0.051 0.000 0.999 83 F HN -0.290 nan 8.300 nan 0.000 0.475 84 V N -0.001 120.090 119.914 0.295 0.000 2.343 84 V HA -0.299 3.822 4.120 0.000 0.000 0.247 84 V C 2.446 178.708 176.094 0.279 0.000 1.051 84 V CA 1.450 63.912 62.300 0.269 0.000 1.036 84 V CB -0.528 31.428 31.823 0.222 0.000 0.654 84 V HN 0.270 nan 8.190 nan 0.000 0.451 85 M N -0.090 119.656 119.600 0.242 0.000 2.159 85 M HA -0.193 4.287 4.480 0.000 0.000 0.263 85 M C 2.171 178.570 176.300 0.165 0.000 1.063 85 M CA 1.810 57.264 55.300 0.257 0.000 1.110 85 M CB -1.227 31.544 32.600 0.285 0.000 1.374 85 M HN 0.385 nan 8.290 nan 0.000 0.411 86 K N 0.468 120.942 120.400 0.122 0.000 2.032 86 K HA -0.129 4.191 4.320 0.000 0.000 0.209 86 K C 2.011 178.620 176.600 0.015 0.000 1.048 86 K CA 1.787 58.084 56.287 0.016 0.000 0.927 86 K CB -0.109 32.258 32.500 -0.222 0.000 0.712 86 K HN 0.207 nan 8.250 nan 0.000 0.441 87 A N 0.543 123.424 122.820 0.100 0.000 1.877 87 A HA -0.192 4.128 4.320 0.000 0.000 0.216 87 A C 1.957 179.668 177.584 0.213 0.000 1.186 87 A CA 1.481 53.631 52.037 0.189 0.000 0.620 87 A CB -1.141 18.036 19.000 0.296 0.000 0.822 87 A HN 0.716 nan 8.150 nan 0.000 0.443 88 W N 0.633 121.841 121.300 -0.152 0.000 2.355 88 W HA -0.114 4.546 4.660 -0.000 0.000 0.309 88 W C 2.592 178.740 176.519 -0.619 0.000 1.206 88 W CA 1.527 58.449 57.345 -0.705 0.000 1.284 88 W CB -0.702 28.285 29.460 -0.789 0.000 1.145 88 W HN 0.384 nan 8.180 nan 0.000 0.502 89 A N 0.230 122.690 122.820 -0.599 0.000 1.908 89 A HA -0.254 4.066 4.320 0.000 0.000 0.218 89 A C 1.988 179.417 177.584 -0.257 0.000 1.181 89 A CA 2.168 53.777 52.037 -0.712 0.000 0.627 89 A CB -0.797 18.025 19.000 -0.298 0.000 0.818 89 A HN 0.342 nan 8.150 nan 0.000 0.445 90 K N 0.337 120.648 120.400 -0.148 0.000 2.362 90 K HA -0.081 4.239 4.320 0.000 0.000 0.200 90 K C 1.998 178.528 176.600 -0.116 0.000 1.046 90 K CA 1.150 57.392 56.287 -0.075 0.000 0.952 90 K CB -0.112 32.371 32.500 -0.029 0.000 0.753 90 K HN 0.666 nan 8.250 nan 0.000 0.466 91 S N -0.305 115.247 115.700 -0.246 0.000 2.607 91 S HA -0.080 4.390 4.470 0.000 0.000 0.224 91 S C 0.184 174.434 174.600 -0.584 0.000 0.969 91 S CA 0.172 58.145 58.200 -0.379 0.000 0.927 91 S CB -0.056 62.884 63.200 -0.433 0.000 0.772 91 S HN 0.191 nan 8.310 nan 0.000 0.533 92 Y N 1.882 122.082 120.300 -0.167 0.000 2.638 92 Y HA 0.423 4.973 4.550 -0.000 0.000 0.367 92 Y C -1.854 174.015 175.900 -0.050 0.000 1.001 92 Y CA -2.594 55.440 58.100 -0.110 0.000 1.133 92 Y CB 0.902 39.284 38.460 -0.130 0.000 1.199 92 Y HN 0.161 nan 8.280 nan 0.000 0.642 93 P HA -0.224 nan 4.420 nan 0.000 0.220 93 P C 1.106 178.445 177.300 0.065 0.000 1.148 93 P CA 1.480 64.611 63.100 0.051 0.000 0.803 93 P CB 0.441 32.154 31.700 0.022 0.000 0.782 94 E N 0.493 120.739 120.200 0.077 0.000 2.333 94 E HA -0.170 4.180 4.350 0.000 0.000 0.198 94 E C 0.573 177.200 176.600 0.045 0.000 1.007 94 E CA 0.519 56.953 56.400 0.057 0.000 0.845 94 E CB -1.022 28.715 29.700 0.061 0.000 0.766 94 E HN 0.212 nan 8.360 nan 0.000 0.507 95 N N 1.208 119.956 118.700 0.081 0.000 2.458 95 N HA 0.003 4.743 4.740 0.000 0.000 0.270 95 N C 0.229 175.786 175.510 0.078 0.000 1.102 95 N CA -0.158 52.929 53.050 0.061 0.000 0.967 95 N CB 0.912 39.471 38.487 0.120 0.000 1.078 95 N HN -0.120 nan 8.380 nan 0.000 0.471 96 K N 2.312 122.749 120.400 0.063 0.000 2.402 96 K HA 0.106 4.426 4.320 0.000 0.000 0.203 96 K C 0.019 176.894 176.600 0.457 0.000 1.077 96 K CA 0.284 56.699 56.287 0.213 0.000 1.051 96 K CB 0.490 33.122 32.500 0.221 0.000 0.907 96 K HN 0.614 nan 8.250 nan 0.000 0.554 97 H N -0.652 118.421 119.070 0.005 0.000 3.091 97 H HA 0.208 4.764 4.556 0.000 0.000 0.249 97 H C 0.197 175.495 175.328 -0.051 0.000 0.985 97 H CA -0.323 55.718 56.048 -0.012 0.000 1.177 97 H CB 0.575 30.334 29.762 -0.005 0.000 1.456 97 H HN -0.251 nan 8.280 nan 0.000 0.467 98 V N 2.624 122.555 119.914 0.027 0.000 2.498 98 V HA 0.163 4.283 4.120 0.000 0.000 0.279 98 V C 0.378 176.311 176.094 -0.269 0.000 1.048 98 V CA -0.536 61.651 62.300 -0.188 0.000 0.967 98 V CB 1.409 33.016 31.823 -0.360 0.000 0.988 98 V HN 0.118 nan 8.190 nan 0.000 0.473 99 K N 4.266 124.476 120.400 -0.317 0.000 2.240 99 K HA 0.459 4.779 4.320 0.000 0.000 0.271 99 K C -1.146 175.201 176.600 -0.421 0.000 1.018 99 K CA -0.301 55.849 56.287 -0.228 0.000 0.874 99 K CB 1.080 33.470 32.500 -0.183 0.000 1.098 99 K HN 0.462 nan 8.250 nan 0.000 0.458 100 F N 4.415 124.315 119.950 -0.084 0.000 2.390 100 F HA 0.269 4.796 4.527 -0.000 0.000 0.361 100 F C 0.204 175.984 175.800 -0.034 0.000 1.124 100 F CA -0.529 57.423 58.000 -0.079 0.000 1.149 100 F CB 0.461 39.451 39.000 -0.017 0.000 1.160 100 F HN 0.139 nan 8.300 nan 0.000 0.501 101 L N 3.729 124.957 121.223 0.009 0.000 2.322 101 L HA 0.719 5.059 4.340 0.000 0.000 0.281 101 L C -0.051 176.840 176.870 0.035 0.000 1.014 101 L CA -1.074 53.737 54.840 -0.047 0.000 0.815 101 L CB 1.778 43.717 42.059 -0.200 0.000 1.247 101 L HN 0.609 nan 8.230 nan 0.000 0.421 102 A N 1.334 124.193 122.820 0.065 0.000 2.289 102 A HA 0.455 4.775 4.320 0.000 0.000 0.298 102 A C -0.455 177.168 177.584 0.065 0.000 1.208 102 A CA -0.216 51.877 52.037 0.094 0.000 0.845 102 A CB 0.503 19.579 19.000 0.127 0.000 1.125 102 A HN 0.734 nan 8.150 nan 0.000 0.517 103 D N 2.050 122.498 120.400 0.080 0.000 2.861 103 D HA 0.315 4.955 4.640 0.000 0.000 0.357 103 D C 1.212 177.569 176.300 0.095 0.000 1.250 103 D CA 0.419 54.474 54.000 0.091 0.000 0.802 103 D CB -0.046 40.826 40.800 0.119 0.000 1.141 103 D HN 0.493 nan 8.370 nan 0.000 0.489 104 G N -0.422 108.436 108.800 0.097 0.000 2.509 104 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 104 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 104 G C 1.140 176.096 174.900 0.093 0.000 1.124 104 G CA 0.253 45.412 45.100 0.098 0.000 0.776 104 G HN 0.342 nan 8.290 nan 0.000 0.547 105 S N -0.007 115.751 115.700 0.096 0.000 2.577 105 S HA 0.471 4.942 4.470 0.000 0.000 0.219 105 S C 1.555 176.232 174.600 0.129 0.000 0.962 105 S CA 0.536 58.795 58.200 0.098 0.000 0.921 105 S CB 0.346 63.598 63.200 0.085 0.000 0.789 105 S HN 1.194 nan 8.310 nan 0.000 0.497 106 A N 0.779 123.675 122.820 0.126 0.000 2.861 106 A HA -0.266 4.054 4.320 0.000 0.000 0.261 106 A C 1.564 179.283 177.584 0.225 0.000 1.351 106 A CA 1.516 53.632 52.037 0.132 0.000 0.904 106 A CB -2.707 16.360 19.000 0.112 0.000 1.076 106 A HN 0.450 nan 8.150 nan 0.000 0.729 107 T N -1.716 112.957 114.554 0.198 0.000 2.674 107 T HA -0.147 4.203 4.350 0.000 0.000 0.265 107 T C 1.542 176.372 174.700 0.217 0.000 1.039 107 T CA 1.932 64.151 62.100 0.199 0.000 1.150 107 T CB -0.285 68.668 68.868 0.141 0.000 0.864 107 T HN 0.676 nan 8.240 nan 0.000 0.427 108 Y N 1.919 122.256 120.300 0.060 0.000 2.242 108 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 108 Y C 2.689 178.609 175.900 0.033 0.000 1.137 108 Y CA 1.005 59.129 58.100 0.040 0.000 1.181 108 Y CB -0.930 37.544 38.460 0.023 0.000 0.989 108 Y HN 0.148 nan 8.280 nan 0.000 0.527 109 T N -0.828 113.743 114.554 0.028 0.000 2.699 109 T HA -0.261 4.090 4.350 0.000 0.000 0.268 109 T C 1.452 176.039 174.700 -0.188 0.000 1.036 109 T CA 2.228 64.263 62.100 -0.108 0.000 1.147 109 T CB -0.480 68.336 68.868 -0.086 0.000 0.862 109 T HN 0.529 nan 8.240 nan 0.000 0.446 110 H N 0.484 119.523 119.070 -0.051 0.000 2.389 110 H HA 0.231 4.787 4.556 -0.000 0.000 0.299 110 H C 2.383 177.650 175.328 -0.102 0.000 1.081 110 H CA 1.019 57.032 56.048 -0.058 0.000 1.345 110 H CB -0.158 29.593 29.762 -0.019 0.000 1.393 110 H HN 0.367 nan 8.280 nan 0.000 0.520 111 A N 0.402 123.211 122.820 -0.018 0.000 2.121 111 A HA -0.067 4.253 4.320 0.000 0.000 0.218 111 A C 1.876 179.325 177.584 -0.225 0.000 1.154 111 A CA 0.964 52.942 52.037 -0.099 0.000 0.679 111 A CB -0.357 18.601 19.000 -0.070 0.000 0.795 111 A HN 0.367 nan 8.150 nan 0.000 0.458 112 L N -1.654 119.372 121.223 -0.329 0.000 2.607 112 L HA 0.224 4.564 4.340 0.000 0.000 0.228 112 L C 1.661 178.390 176.870 -0.235 0.000 1.123 112 L CA 0.464 55.099 54.840 -0.343 0.000 0.890 112 L CB -0.094 41.678 42.059 -0.478 0.000 1.103 112 L HN 0.516 nan 8.230 nan 0.000 0.468 113 G N 0.820 109.528 108.800 -0.153 0.000 2.153 113 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 113 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 113 G C 0.576 175.400 174.900 -0.126 0.000 0.994 113 G CA 0.403 45.441 45.100 -0.104 0.000 0.698 113 G HN 0.369 nan 8.290 nan 0.000 0.521 114 L N 0.858 121.972 121.223 -0.182 0.000 2.769 114 L HA 0.244 4.584 4.340 0.000 0.000 0.240 114 L C 1.495 178.298 176.870 -0.111 0.000 1.163 114 L CA -0.128 54.615 54.840 -0.163 0.000 0.962 114 L CB 0.020 41.910 42.059 -0.281 0.000 1.258 114 L HN 0.495 nan 8.230 nan 0.000 0.513 115 E N 1.733 121.822 120.200 -0.186 0.000 2.459 115 E HA 0.046 4.396 4.350 0.000 0.000 0.264 115 E C -0.839 175.719 176.600 -0.069 0.000 1.055 115 E CA 0.053 56.319 56.400 -0.222 0.000 0.957 115 E CB 1.664 31.109 29.700 -0.425 0.000 0.952 115 E HN -0.000 nan 8.360 nan 0.000 0.448 116 L N 2.143 123.343 121.223 -0.037 0.000 2.470 116 L HA 0.286 4.626 4.340 0.000 0.000 0.268 116 L C -1.459 175.423 176.870 0.020 0.000 0.964 116 L CA -0.581 54.266 54.840 0.011 0.000 0.839 116 L CB 2.001 44.082 42.059 0.037 0.000 1.276 116 L HN 0.567 nan 8.230 nan 0.000 0.403 117 D N 5.265 125.683 120.400 0.030 0.000 2.441 117 D HA 0.231 4.871 4.640 0.000 0.000 0.221 117 D C -0.044 176.274 176.300 0.032 0.000 1.156 117 D CA 0.087 54.108 54.000 0.035 0.000 0.896 117 D CB 0.491 41.314 40.800 0.038 0.000 1.028 117 D HN 0.659 nan 8.370 nan 0.000 0.509 118 L N 3.544 124.785 121.223 0.030 0.000 2.928 118 L HA 0.103 4.443 4.340 0.000 0.000 0.246 118 L C 1.933 178.817 176.870 0.024 0.000 1.239 118 L CA -0.380 54.477 54.840 0.027 0.000 1.035 118 L CB 0.222 42.297 42.059 0.027 0.000 1.360 118 L HN 0.287 nan 8.230 nan 0.000 0.529 119 Q N 0.499 120.314 119.800 0.025 0.000 2.045 119 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 119 Q C 1.773 177.783 176.000 0.018 0.000 0.991 119 Q CA 1.706 57.523 55.803 0.022 0.000 0.851 119 Q CB -0.017 28.735 28.738 0.024 0.000 0.911 119 Q HN 0.419 nan 8.270 nan 0.000 0.418 120 E N 1.151 121.362 120.200 0.018 0.000 2.118 120 E HA -0.163 4.187 4.350 0.000 0.000 0.195 120 E C 1.692 178.301 176.600 0.014 0.000 0.992 120 E CA 1.294 57.703 56.400 0.016 0.000 0.804 120 E CB -0.051 29.659 29.700 0.016 0.000 0.741 120 E HN 0.230 nan 8.360 nan 0.000 0.458 121 K N -1.494 118.915 120.400 0.016 0.000 2.459 121 K HA 0.008 4.328 4.320 0.000 0.000 0.193 121 K C 0.587 177.193 176.600 0.011 0.000 1.030 121 K CA 0.758 57.054 56.287 0.015 0.000 1.026 121 K CB 0.103 32.614 32.500 0.018 0.000 0.809 121 K HN 0.269 nan 8.250 nan 0.000 0.504 122 G N 0.629 109.435 108.800 0.011 0.000 2.131 122 G HA2 -0.177 3.784 3.960 0.000 0.000 0.223 122 G HA3 -0.177 3.784 3.960 0.000 0.000 0.223 122 G C 0.182 175.086 174.900 0.007 0.000 0.990 122 G CA 0.185 45.290 45.100 0.007 0.000 0.671 122 G HN 0.224 nan 8.290 nan 0.000 0.521 123 L N 0.375 121.605 121.223 0.011 0.000 2.808 123 L HA 0.586 4.926 4.340 0.000 0.000 0.246 123 L C 1.864 178.744 176.870 0.018 0.000 1.153 123 L CA 1.008 55.855 54.840 0.011 0.000 0.956 123 L CB 0.198 42.263 42.059 0.009 0.000 1.270 123 L HN 1.161 nan 8.230 nan 0.000 0.528 124 G N 0.062 108.875 108.800 0.021 0.000 2.575 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 124 G C 0.017 174.937 174.900 0.034 0.000 1.264 124 G CA -0.023 45.094 45.100 0.029 0.000 0.935 124 G HN 0.124 nan 8.290 nan 0.000 0.568 125 T N 2.750 117.331 114.554 0.044 0.000 2.817 125 T HA 0.644 4.994 4.350 0.000 0.000 0.293 125 T C 0.636 175.352 174.700 0.026 0.000 0.964 125 T CA -0.028 62.098 62.100 0.044 0.000 1.085 125 T CB 1.164 70.082 68.868 0.083 0.000 0.921 125 T HN 0.650 nan 8.240 nan 0.000 0.502 126 R N 1.086 121.592 120.500 0.010 0.000 3.045 126 R HA 0.644 4.984 4.340 0.000 0.000 0.245 126 R C -0.145 176.153 176.300 -0.002 0.000 1.333 126 R CA -0.919 55.188 56.100 0.011 0.000 1.036 126 R CB 0.957 31.271 30.300 0.023 0.000 1.340 126 R HN 0.565 nan 8.270 nan 0.000 0.488 127 S N -0.026 115.693 115.700 0.033 0.000 2.578 127 S HA 0.417 4.887 4.470 0.000 0.000 0.283 127 S C -0.097 174.578 174.600 0.124 0.000 1.195 127 S CA -0.539 57.708 58.200 0.078 0.000 1.050 127 S CB 0.735 64.026 63.200 0.151 0.000 1.012 127 S HN 0.314 nan 8.310 nan 0.000 0.511 128 R N 1.363 121.960 120.500 0.162 0.000 2.774 128 R HA 0.192 4.532 4.340 0.000 0.000 0.269 128 R C 0.472 176.967 176.300 0.326 0.000 1.068 128 R CA -0.192 56.032 56.100 0.207 0.000 1.180 128 R CB 0.334 30.744 30.300 0.182 0.000 1.077 128 R HN 0.572 nan 8.270 nan 0.000 0.513 129 R N 2.381 123.053 120.500 0.286 0.000 2.340 129 R HA 0.213 4.554 4.340 0.000 0.000 0.300 129 R C -1.081 175.473 176.300 0.424 0.000 1.069 129 R CA 0.047 56.340 56.100 0.321 0.000 0.984 129 R CB 0.288 30.796 30.300 0.346 0.000 1.003 129 R HN 0.517 nan 8.270 nan 0.000 0.459 130 F N 0.821 120.956 119.950 0.308 0.000 2.773 130 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 130 F C -2.062 173.929 175.800 0.318 0.000 1.160 130 F CA -1.159 56.987 58.000 0.243 0.000 0.920 130 F CB 1.141 40.220 39.000 0.133 0.000 1.323 130 F HN 0.516 nan 8.300 nan 0.000 0.457 131 A N 2.089 125.195 122.820 0.478 0.000 2.427 131 A HA 0.804 5.124 4.320 0.000 0.000 0.298 131 A C -1.950 175.864 177.584 0.384 0.000 1.036 131 A CA -0.750 51.518 52.037 0.386 0.000 0.701 131 A CB 1.373 20.612 19.000 0.399 0.000 1.250 131 A HN 0.856 nan 8.150 nan 0.000 0.412 132 L N 2.148 123.581 121.223 0.349 0.000 2.346 132 L HA 0.596 4.936 4.340 0.000 0.000 0.276 132 L C -0.864 176.102 176.870 0.161 0.000 1.006 132 L CA -0.927 54.053 54.840 0.232 0.000 0.817 132 L CB 1.831 44.022 42.059 0.221 0.000 1.272 132 L HN 0.662 nan 8.230 nan 0.000 0.421 133 L N 3.960 125.253 121.223 0.116 0.000 2.272 133 L HA 0.553 4.893 4.340 0.000 0.000 0.289 133 L C -0.697 176.209 176.870 0.059 0.000 1.032 133 L CA -0.111 54.779 54.840 0.083 0.000 0.810 133 L CB 1.498 43.598 42.059 0.069 0.000 1.205 133 L HN 0.303 nan 8.230 nan 0.000 0.422 134 V N 4.122 124.065 119.914 0.049 0.000 2.407 134 V HA 0.396 4.516 4.120 0.000 0.000 0.291 134 V C -0.885 175.217 176.094 0.013 0.000 1.018 134 V CA -0.668 61.649 62.300 0.029 0.000 0.842 134 V CB 1.558 33.401 31.823 0.034 0.000 0.996 134 V HN 0.632 nan 8.190 nan 0.000 0.426 135 D N 4.124 124.526 120.400 0.004 0.000 2.454 135 D HA 0.296 4.936 4.640 0.000 0.000 0.225 135 D C 0.118 176.408 176.300 -0.016 0.000 1.081 135 D CA -0.037 53.961 54.000 -0.003 0.000 0.864 135 D CB 0.808 41.608 40.800 0.000 0.000 1.040 135 D HN 0.710 nan 8.370 nan 0.000 0.517 136 D N 4.628 125.014 120.400 -0.024 0.000 2.803 136 D HA -0.243 4.397 4.640 0.000 0.000 0.233 136 D C 0.859 177.124 176.300 -0.058 0.000 1.182 136 D CA 1.011 54.987 54.000 -0.039 0.000 0.726 136 D CB -0.990 39.793 40.800 -0.030 0.000 0.987 136 D HN 0.674 nan 8.370 nan 0.000 0.412 137 L N -3.331 117.849 121.223 -0.071 0.000 5.174 137 L HA -0.345 3.995 4.340 0.000 0.000 0.420 137 L C 1.019 177.855 176.870 -0.056 0.000 0.973 137 L CA 1.690 56.471 54.840 -0.099 0.000 1.381 137 L CB -1.543 40.407 42.059 -0.181 0.000 1.819 137 L HN 0.434 nan 8.230 nan 0.000 0.645 138 K N 1.339 121.719 120.400 -0.034 0.000 2.201 138 K HA 0.537 4.857 4.320 0.000 0.000 0.278 138 K C -0.077 176.520 176.600 -0.006 0.000 1.027 138 K CA -0.427 55.848 56.287 -0.019 0.000 0.909 138 K CB 1.527 34.017 32.500 -0.016 0.000 1.062 138 K HN -0.025 nan 8.250 nan 0.000 0.465 139 V N 6.686 126.598 119.914 -0.002 0.000 2.387 139 V HA 0.055 4.175 4.120 0.000 0.000 0.260 139 V C 0.805 176.904 176.094 0.009 0.000 1.054 139 V CA -0.066 62.239 62.300 0.008 0.000 0.967 139 V CB 0.830 32.654 31.823 0.001 0.000 1.036 139 V HN 0.813 nan 8.190 nan 0.000 0.481 140 K N 3.334 123.745 120.400 0.017 0.000 2.323 140 K HA 0.376 4.696 4.320 0.000 0.000 0.197 140 K C 0.555 177.169 176.600 0.023 0.000 1.043 140 K CA 0.651 56.948 56.287 0.016 0.000 0.997 140 K CB 0.875 33.385 32.500 0.016 0.000 0.807 140 K HN 0.680 nan 8.250 nan 0.000 0.497 141 A N 0.640 123.482 122.820 0.036 0.000 2.488 141 A HA 0.716 5.036 4.320 0.000 0.000 0.298 141 A C -1.522 176.098 177.584 0.060 0.000 1.044 141 A CA -0.588 51.475 52.037 0.043 0.000 0.693 141 A CB 1.792 20.822 19.000 0.050 0.000 1.272 141 A HN 0.047 nan 8.150 nan 0.000 0.402 142 A N 2.735 125.586 122.820 0.053 0.000 2.466 142 A HA 0.656 4.976 4.320 0.000 0.000 0.291 142 A C -1.035 176.594 177.584 0.076 0.000 1.234 142 A CA -0.660 51.415 52.037 0.064 0.000 0.752 142 A CB 0.427 19.438 19.000 0.018 0.000 1.153 142 A HN 0.608 nan 8.150 nan 0.000 0.458 143 N N 2.816 121.593 118.700 0.127 0.000 2.699 143 N HA 0.388 5.128 4.740 0.000 0.000 0.232 143 N C -1.023 174.593 175.510 0.176 0.000 1.027 143 N CA 0.082 53.202 53.050 0.118 0.000 0.920 143 N CB 1.045 39.592 38.487 0.100 0.000 1.148 143 N HN 0.595 nan 8.380 nan 0.000 0.509 144 I N 1.213 121.863 120.570 0.132 0.000 2.354 144 I HA 0.197 4.367 4.170 0.000 0.000 0.292 144 I C 0.574 176.765 176.117 0.123 0.000 0.989 144 I CA -0.740 60.655 61.300 0.159 0.000 1.188 144 I CB 1.436 39.478 38.000 0.069 0.000 1.342 144 I HN 0.071 nan 8.210 nan 0.000 0.457 145 E N 3.887 124.183 120.200 0.160 0.000 2.314 145 E HA 0.218 4.568 4.350 0.000 0.000 0.262 145 E C 0.907 177.567 176.600 0.101 0.000 1.093 145 E CA -0.266 56.206 56.400 0.120 0.000 0.908 145 E CB 1.227 31.017 29.700 0.149 0.000 1.091 145 E HN 0.793 nan 8.360 nan 0.000 0.425 146 G N 0.746 109.592 108.800 0.077 0.000 2.394 146 G HA2 -0.059 3.901 3.960 0.000 0.000 0.215 146 G HA3 -0.059 3.901 3.960 0.000 0.000 0.215 146 G C 0.789 175.732 174.900 0.071 0.000 1.165 146 G CA 0.979 46.117 45.100 0.063 0.000 0.784 146 G HN 0.521 nan 8.290 nan 0.000 0.535 147 G N -1.104 107.747 108.800 0.084 0.000 3.244 147 G HA2 0.429 4.389 3.960 0.000 0.000 0.197 147 G HA3 0.429 4.389 3.960 0.000 0.000 0.197 147 G C 0.788 175.756 174.900 0.115 0.000 1.531 147 G CA 0.589 45.740 45.100 0.085 0.000 0.747 147 G HN 0.573 nan 8.290 nan 0.000 0.763 148 G N 0.813 109.680 108.800 0.112 0.000 3.690 148 G HA2 0.373 4.333 3.960 0.000 0.000 0.283 148 G HA3 0.373 4.333 3.960 0.000 0.000 0.283 148 G C 0.479 175.470 174.900 0.153 0.000 1.057 148 G CA 0.106 45.290 45.100 0.140 0.000 0.821 148 G HN 0.567 nan 8.290 nan 0.000 0.526 149 E N -0.283 120.001 120.200 0.140 0.000 2.435 149 E HA 0.118 4.468 4.350 0.000 0.000 0.256 149 E C -1.192 175.550 176.600 0.238 0.000 1.245 149 E CA -0.348 56.145 56.400 0.155 0.000 0.989 149 E CB 0.874 30.638 29.700 0.107 0.000 0.983 149 E HN -0.007 nan 8.360 nan 0.000 0.480 150 F N 0.845 120.796 119.950 0.001 0.000 2.710 150 F HA 0.207 4.734 4.527 -0.000 0.000 0.345 150 F C 0.258 176.033 175.800 -0.041 0.000 1.362 150 F CA -0.295 57.680 58.000 -0.041 0.000 1.175 150 F CB 0.545 39.515 39.000 -0.049 0.000 1.561 150 F HN 0.546 nan 8.300 nan 0.000 0.593 151 T N -2.122 112.310 114.554 -0.205 0.000 2.958 151 T HA 0.184 4.534 4.350 0.000 0.000 0.256 151 T C 0.901 175.460 174.700 -0.236 0.000 0.983 151 T CA 0.884 62.858 62.100 -0.209 0.000 0.924 151 T CB 0.073 68.895 68.868 -0.077 0.000 1.136 151 T HN 0.324 nan 8.240 nan 0.000 0.506 152 V N -0.742 119.040 119.914 -0.220 0.000 3.426 152 V HA 0.462 4.582 4.120 0.000 0.000 0.279 152 V C 1.645 177.655 176.094 -0.139 0.000 1.544 152 V CA 0.475 62.683 62.300 -0.154 0.000 1.017 152 V CB 0.192 31.982 31.823 -0.054 0.000 0.821 152 V HN 0.437 nan 8.190 nan 0.000 0.432 153 S N 1.235 116.827 115.700 -0.179 0.000 2.572 153 S HA 0.259 4.729 4.470 0.000 0.000 0.228 153 S C 0.982 175.574 174.600 -0.013 0.000 0.963 153 S CA 0.317 58.525 58.200 0.014 0.000 0.939 153 S CB -0.506 62.807 63.200 0.189 0.000 0.804 153 S HN 0.967 nan 8.310 nan 0.000 0.480 154 S N 0.978 116.485 115.700 -0.322 0.000 2.600 154 S HA 0.661 5.131 4.470 0.000 0.000 0.265 154 S C 1.444 175.810 174.600 -0.390 0.000 1.325 154 S CA -0.271 57.728 58.200 -0.334 0.000 1.002 154 S CB 0.889 63.815 63.200 -0.456 0.000 0.921 154 S HN 0.480 nan 8.310 nan 0.000 0.554 155 A N 1.124 123.444 122.820 -0.834 0.000 1.902 155 A HA -0.049 4.271 4.320 0.000 0.000 0.217 155 A C 2.014 179.321 177.584 -0.462 0.000 1.181 155 A CA 1.692 53.044 52.037 -1.143 0.000 0.623 155 A CB -1.195 16.973 19.000 -1.386 0.000 0.818 155 A HN 0.909 nan 8.150 nan 0.000 0.443 156 E N 0.389 120.387 120.200 -0.335 0.000 2.118 156 E HA -0.164 4.186 4.350 0.000 0.000 0.195 156 E C 1.493 177.998 176.600 -0.158 0.000 0.992 156 E CA 1.411 57.689 56.400 -0.203 0.000 0.804 156 E CB -0.204 29.397 29.700 -0.166 0.000 0.741 156 E HN 0.533 nan 8.360 nan 0.000 0.458 157 D N -0.191 120.105 120.400 -0.173 0.000 2.178 157 D HA -0.081 4.559 4.640 0.000 0.000 0.202 157 D C 1.717 177.977 176.300 -0.066 0.000 0.974 157 D CA 0.543 54.472 54.000 -0.119 0.000 0.841 157 D CB 0.027 40.743 40.800 -0.140 0.000 0.953 157 D HN 0.109 nan 8.370 nan 0.000 0.478 158 I N 0.515 121.054 120.570 -0.052 0.000 2.353 158 I HA -0.166 4.004 4.170 0.000 0.000 0.248 158 I C 2.226 178.341 176.117 -0.004 0.000 1.119 158 I CA 0.507 61.818 61.300 0.018 0.000 1.417 158 I CB -0.426 37.641 38.000 0.111 0.000 1.078 158 I HN 0.051 nan 8.210 nan 0.000 0.421 159 L N 1.708 122.904 121.223 -0.045 0.000 2.141 159 L HA -0.191 4.149 4.340 0.000 0.000 0.209 159 L C 2.592 179.444 176.870 -0.031 0.000 1.094 159 L CA 1.750 56.567 54.840 -0.039 0.000 0.763 159 L CB -0.667 41.349 42.059 -0.071 0.000 0.908 159 L HN 0.244 nan 8.230 nan 0.000 0.437 160 K N -0.709 119.668 120.400 -0.039 0.000 2.148 160 K HA -0.154 4.166 4.320 0.000 0.000 0.204 160 K C 1.167 177.755 176.600 -0.020 0.000 1.050 160 K CA 1.592 57.859 56.287 -0.033 0.000 0.942 160 K CB -0.511 31.963 32.500 -0.042 0.000 0.724 160 K HN 0.476 nan 8.250 nan 0.000 0.446 161 D N 0.704 121.096 120.400 -0.013 0.000 2.339 161 D HA 0.045 4.685 4.640 0.000 0.000 0.217 161 D C 0.862 177.163 176.300 0.002 0.000 1.050 161 D CA -0.138 53.860 54.000 -0.004 0.000 0.856 161 D CB -0.066 40.734 40.800 0.001 0.000 0.922 161 D HN 0.200 nan 8.370 nan 0.000 0.518 162 L N 0.000 121.225 121.223 0.003 0.000 2.949 162 L HA 0.000 4.340 4.340 0.000 0.000 0.249 162 L CA 0.000 54.844 54.840 0.007 0.000 0.813 162 L CB 0.000 42.065 42.059 0.010 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502