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 3mlv_1_L DATA FIRST_RESID 2 DATA SEQUENCE YLLTQPPSXV SVSPGQTASI ScSGDKLDDK YVSWYYQRPG QSPVLLMYQD DATA SEQUENCE FKRPSGIPER LSGSKSGKTA TLTISGTQSL DEGDYYcQAW DASGTKLTVL DATA SEQUENCE FGEGRLTVLA QPKAAPSVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADSSPVKA GVETTTPSKQ SNNKYAASSY LSLTPEQWKS HKSYScQVTH DATA SEQUENCE EGSTVEKTVA PT 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.894 175.900 -0.009 0.000 1.272 2 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 2 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 3 L N 1.681 122.910 121.223 0.010 0.000 2.323 3 L HA 0.705 5.045 4.340 -0.000 0.000 0.265 3 L C -1.244 175.637 176.870 0.018 0.000 1.012 3 L CA -0.971 53.824 54.840 -0.074 0.000 0.820 3 L CB 2.150 44.201 42.059 -0.014 0.000 1.334 3 L HN 0.687 nan 8.230 nan 0.000 0.427 4 L N 1.925 123.134 121.223 -0.023 0.000 2.287 4 L HA 0.520 4.860 4.340 -0.000 0.000 0.287 4 L C -0.554 176.349 176.870 0.056 0.000 1.022 4 L CA -0.407 54.452 54.840 0.031 0.000 0.814 4 L CB 1.629 43.676 42.059 -0.019 0.000 1.217 4 L HN 0.515 nan 8.230 nan 0.000 0.420 5 T N 3.129 117.729 114.554 0.076 0.000 2.758 5 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 5 T C -0.376 174.382 174.700 0.096 0.000 0.981 5 T CA -0.493 61.654 62.100 0.078 0.000 0.965 5 T CB 1.262 70.173 68.868 0.072 0.000 0.927 5 T HN 0.498 nan 8.240 nan 0.000 0.448 6 Q N 2.938 122.797 119.800 0.100 0.000 2.413 6 Q HA 0.444 4.784 4.340 -0.000 0.000 0.276 6 Q C -2.518 173.535 176.000 0.089 0.000 1.099 6 Q CA -2.469 53.407 55.803 0.123 0.000 0.814 6 Q CB 2.073 30.902 28.738 0.152 0.000 1.379 6 Q HN 0.376 nan 8.270 nan 0.000 0.436 7 P HA 0.056 nan 4.420 nan 0.000 0.271 7 P C -2.204 175.119 177.300 0.038 0.000 1.226 7 P CA -1.099 62.031 63.100 0.049 0.000 0.765 7 P CB 0.630 32.353 31.700 0.038 0.000 0.835 8 P HA -0.125 nan 4.420 nan 0.000 0.221 8 P C 0.495 177.798 177.300 0.005 0.000 1.145 8 P CA 1.302 64.412 63.100 0.017 0.000 0.795 8 P CB 0.271 31.979 31.700 0.014 0.000 0.775 12 S N 2.507 118.188 115.700 -0.032 0.000 2.482 12 S HA 0.920 5.390 4.470 -0.000 0.000 0.303 12 S C -1.352 173.238 174.600 -0.016 0.000 1.091 12 S CA -0.435 57.753 58.200 -0.021 0.000 1.057 12 S CB 1.791 64.979 63.200 -0.020 0.000 1.031 12 S HN 1.386 nan 8.310 nan 0.000 0.485 13 V N 3.762 123.674 119.914 -0.002 0.000 2.888 13 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 13 V C -0.294 175.813 176.094 0.022 0.000 1.114 13 V CA -0.476 61.823 62.300 -0.001 0.000 0.940 13 V CB 2.405 34.215 31.823 -0.021 0.000 1.021 13 V HN 0.974 nan 8.190 nan 0.000 0.426 14 S N 7.411 123.124 115.700 0.021 0.000 2.565 14 S HA 0.407 4.877 4.470 -0.000 0.000 0.276 14 S C -2.556 172.057 174.600 0.023 0.000 1.326 14 S CA -0.660 57.559 58.200 0.031 0.000 1.045 14 S CB 1.103 64.318 63.200 0.025 0.000 0.918 14 S HN 0.766 nan 8.310 nan 0.000 0.505 15 P HA 0.083 nan 4.420 nan 0.000 0.264 15 P C 0.857 178.163 177.300 0.010 0.000 1.183 15 P CA 0.808 63.922 63.100 0.022 0.000 0.763 15 P CB 0.172 31.887 31.700 0.026 0.000 0.807 16 G N 1.738 110.540 108.800 0.003 0.000 2.217 16 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 16 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 16 G C 0.172 175.068 174.900 -0.007 0.000 0.990 16 G CA -0.047 45.052 45.100 -0.002 0.000 0.627 16 G HN 0.603 nan 8.290 nan 0.000 0.522 17 Q N -0.178 119.618 119.800 -0.008 0.000 2.293 17 Q HA 0.664 5.004 4.340 -0.000 0.000 0.216 17 Q C -0.405 175.580 176.000 -0.025 0.000 1.003 17 Q CA -0.316 55.478 55.803 -0.014 0.000 0.995 17 Q CB 1.048 29.780 28.738 -0.010 0.000 1.172 17 Q HN 0.167 nan 8.270 nan 0.000 0.518 18 T N 0.637 115.172 114.554 -0.032 0.000 2.824 18 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 18 T C -1.063 173.600 174.700 -0.060 0.000 0.995 18 T CA -0.560 61.512 62.100 -0.047 0.000 1.009 18 T CB 1.213 70.054 68.868 -0.044 0.000 0.955 18 T HN 0.578 nan 8.240 nan 0.000 0.452 19 A N 2.377 125.144 122.820 -0.088 0.000 2.342 19 A HA 0.776 5.096 4.320 -0.000 0.000 0.323 19 A C -0.109 177.388 177.584 -0.145 0.000 1.125 19 A CA -0.669 51.300 52.037 -0.113 0.000 0.785 19 A CB 1.181 20.097 19.000 -0.140 0.000 1.221 19 A HN 0.670 nan 8.150 nan 0.000 0.463 20 S N 1.130 116.752 115.700 -0.130 0.000 2.454 20 S HA 0.628 5.098 4.470 -0.000 0.000 0.306 20 S C -0.571 173.937 174.600 -0.154 0.000 1.100 20 S CA -0.278 57.835 58.200 -0.144 0.000 1.087 20 S CB 0.689 63.837 63.200 -0.086 0.000 1.019 20 S HN 0.527 nan 8.310 nan 0.000 0.480 21 I N 3.268 123.703 120.570 -0.225 0.000 2.355 21 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 21 I C 0.321 176.430 176.117 -0.014 0.000 0.999 21 I CA -0.440 60.768 61.300 -0.154 0.000 1.163 21 I CB 1.653 39.505 38.000 -0.246 0.000 1.316 21 I HN 0.589 nan 8.210 nan 0.000 0.454 22 S N 4.620 120.396 115.700 0.126 0.000 2.616 22 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 22 S C -0.446 174.373 174.600 0.365 0.000 1.234 22 S CA -0.680 57.655 58.200 0.225 0.000 1.028 22 S CB 1.836 65.114 63.200 0.129 0.000 0.988 22 S HN 0.756 nan 8.310 nan 0.000 0.522 23 c N 3.708 122.530 118.600 0.370 0.000 2.919 23 c HA 0.652 5.222 4.570 -0.000 0.000 0.337 23 c C -0.065 174.121 174.090 0.159 0.000 1.039 23 c CA -0.393 56.083 56.329 0.244 0.000 1.373 23 c CB -0.549 42.028 42.510 0.110 0.000 1.843 23 c HN 1.031 nan 8.230 nan 0.000 0.493 24 S N 3.623 119.399 115.700 0.128 0.000 2.578 24 S HA 0.951 5.420 4.470 -0.000 0.000 0.283 24 S C -0.035 174.632 174.600 0.112 0.000 1.195 24 S CA -0.047 58.217 58.200 0.107 0.000 1.050 24 S CB 1.777 65.030 63.200 0.088 0.000 1.012 24 S HN 1.748 nan 8.310 nan 0.000 0.511 25 G N 0.262 109.128 108.800 0.111 0.000 2.633 25 G HA2 0.382 4.342 3.960 -0.000 0.000 0.299 25 G HA3 0.382 4.342 3.960 -0.000 0.000 0.299 25 G C -0.437 174.491 174.900 0.047 0.000 1.501 25 G CA -0.674 44.525 45.100 0.165 0.000 0.887 25 G HN 0.568 nan 8.290 nan 0.000 0.561 26 D N 0.235 120.634 120.400 -0.002 0.000 2.178 26 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 26 D C 1.843 177.961 176.300 -0.303 0.000 0.980 26 D CA 1.092 55.016 54.000 -0.127 0.000 0.842 26 D CB 0.307 41.062 40.800 -0.074 0.000 0.948 26 D HN 0.393 nan 8.370 nan 0.000 0.472 27 K N -0.329 119.654 120.400 -0.695 0.000 2.372 27 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 27 K C 1.342 177.734 176.600 -0.347 0.000 1.022 27 K CA -0.193 55.711 56.287 -0.638 0.000 1.125 27 K CB 0.611 32.513 32.500 -0.997 0.000 0.855 27 K HN 0.215 nan 8.250 nan 0.000 0.524 28 L N 1.748 122.857 121.223 -0.191 0.000 2.549 28 L HA -0.130 4.210 4.340 -0.000 0.000 0.229 28 L C 1.170 178.029 176.870 -0.018 0.000 1.158 28 L CA 0.846 55.676 54.840 -0.018 0.000 0.842 28 L CB -0.356 41.742 42.059 0.066 0.000 0.952 28 L HN 0.266 nan 8.230 nan 0.000 0.452 29 D N -1.285 119.080 120.400 -0.057 0.000 2.339 29 D HA -0.101 4.539 4.640 -0.000 0.000 0.217 29 D C 0.705 176.970 176.300 -0.058 0.000 1.050 29 D CA 0.280 54.258 54.000 -0.036 0.000 0.856 29 D CB 0.007 40.788 40.800 -0.031 0.000 0.922 29 D HN 0.431 nan 8.370 nan 0.000 0.518 30 D N -0.509 119.837 120.400 -0.091 0.000 2.712 30 D HA 0.152 4.792 4.640 -0.000 0.000 0.300 30 D C -0.510 175.689 176.300 -0.170 0.000 1.521 30 D CA -0.463 53.463 54.000 -0.122 0.000 0.790 30 D CB -0.114 40.621 40.800 -0.108 0.000 1.155 30 D HN -0.178 nan 8.370 nan 0.000 0.456 31 K N 0.588 120.912 120.400 -0.126 0.000 2.507 31 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 31 K C -1.294 175.305 176.600 -0.000 0.000 0.943 31 K CA -0.526 55.714 56.287 -0.079 0.000 0.808 31 K CB 1.135 33.682 32.500 0.077 0.000 1.142 31 K HN -0.150 nan 8.250 nan 0.000 0.426 32 Y N 1.183 121.563 120.300 0.133 0.000 2.712 32 Y HA 0.106 4.656 4.550 -0.000 0.000 0.333 32 Y C 0.567 176.564 175.900 0.162 0.000 1.225 32 Y CA -0.354 57.834 58.100 0.148 0.000 1.499 32 Y CB 0.343 38.891 38.460 0.147 0.000 1.288 32 Y HN 0.121 nan 8.280 nan 0.000 0.575 33 V N 3.317 123.412 119.914 0.302 0.000 2.459 33 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 33 V C -0.142 176.015 176.094 0.104 0.000 1.029 33 V CA -0.796 61.580 62.300 0.127 0.000 0.874 33 V CB 1.788 33.633 31.823 0.036 0.000 0.985 33 V HN 0.803 nan 8.190 nan 0.000 0.438 34 S N 2.854 118.570 115.700 0.027 0.000 2.578 34 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 34 S C -1.412 173.130 174.600 -0.096 0.000 1.091 34 S CA -0.509 57.730 58.200 0.065 0.000 1.032 34 S CB 1.370 64.665 63.200 0.158 0.000 1.064 34 S HN 0.617 nan 8.310 nan 0.000 0.508 35 W N 1.123 122.413 121.300 -0.016 0.000 2.761 35 W HA 0.635 5.295 4.660 -0.000 0.000 0.340 35 W C -1.367 175.043 176.519 -0.182 0.000 1.072 35 W CA -0.569 56.830 57.345 0.090 0.000 1.215 35 W CB 0.783 30.341 29.460 0.163 0.000 1.420 35 W HN 0.511 nan 8.180 nan 0.000 0.519 36 Y N 1.479 122.075 120.300 0.494 0.000 2.425 36 Y HA 0.377 4.927 4.550 -0.000 0.000 0.344 36 Y C -0.647 175.418 175.900 0.276 0.000 0.969 36 Y CA -1.611 56.695 58.100 0.344 0.000 1.052 36 Y CB 1.469 40.093 38.460 0.272 0.000 1.215 36 Y HN 0.392 nan 8.280 nan 0.000 0.451 37 Y N 2.763 123.144 120.300 0.134 0.000 2.419 37 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 37 Y C -0.684 175.208 175.900 -0.013 0.000 1.162 37 Y CA -0.803 57.202 58.100 -0.159 0.000 1.174 37 Y CB 1.458 39.761 38.460 -0.262 0.000 1.228 37 Y HN 0.657 nan 8.280 nan 0.000 0.473 38 Q N 5.933 125.151 119.800 -0.970 0.000 2.296 38 Q HA 0.298 4.638 4.340 -0.000 0.000 0.254 38 Q C -1.672 173.865 176.000 -0.772 0.000 0.936 38 Q CA -0.843 54.599 55.803 -0.602 0.000 0.834 38 Q CB 1.360 30.002 28.738 -0.160 0.000 1.340 38 Q HN 0.923 nan 8.270 nan 0.000 0.428 39 R N 3.659 123.844 120.500 -0.527 0.000 2.490 39 R HA 0.425 4.765 4.340 -0.000 0.000 0.278 39 R C -2.265 173.969 176.300 -0.109 0.000 1.069 39 R CA -1.474 54.489 56.100 -0.229 0.000 1.080 39 R CB 0.667 30.976 30.300 0.015 0.000 1.030 39 R HN 0.373 nan 8.270 nan 0.000 0.491 40 P HA 0.036 nan 4.420 nan 0.000 0.261 40 P C 0.011 177.306 177.300 -0.008 0.000 1.203 40 P CA 1.056 64.145 63.100 -0.018 0.000 0.767 40 P CB 0.818 32.527 31.700 0.015 0.000 0.785 41 G N 2.071 110.860 108.800 -0.018 0.000 2.339 41 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 41 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 41 G C 0.108 174.997 174.900 -0.017 0.000 1.015 41 G CA -0.456 44.637 45.100 -0.011 0.000 0.635 41 G HN 0.486 nan 8.290 nan 0.000 0.499 42 Q N 1.012 120.800 119.800 -0.021 0.000 2.199 42 Q HA 0.679 5.019 4.340 -0.000 0.000 0.232 42 Q C 0.254 176.234 176.000 -0.033 0.000 0.969 42 Q CA -0.199 55.595 55.803 -0.014 0.000 0.925 42 Q CB 1.235 29.980 28.738 0.011 0.000 1.198 42 Q HN 0.321 nan 8.270 nan 0.000 0.494 43 S N 2.017 117.705 115.700 -0.019 0.000 2.576 43 S HA 0.275 4.745 4.470 -0.000 0.000 0.276 43 S C -2.110 172.480 174.600 -0.017 0.000 1.339 43 S CA -0.783 57.398 58.200 -0.031 0.000 1.039 43 S CB 0.058 63.250 63.200 -0.013 0.000 0.902 43 S HN 0.341 nan 8.310 nan 0.000 0.516 44 P HA 0.231 nan 4.420 nan 0.000 0.269 44 P C -1.158 176.224 177.300 0.136 0.000 1.217 44 P CA -0.236 62.877 63.100 0.022 0.000 0.783 44 P CB 0.401 32.059 31.700 -0.070 0.000 0.898 45 V N 2.661 122.722 119.914 0.245 0.000 2.760 45 V HA 0.202 4.322 4.120 -0.000 0.000 0.309 45 V C -0.222 176.052 176.094 0.301 0.000 1.077 45 V CA -0.963 61.491 62.300 0.257 0.000 0.910 45 V CB 1.962 33.911 31.823 0.209 0.000 1.008 45 V HN 0.381 nan 8.190 nan 0.000 0.424 46 L N 4.940 126.295 121.223 0.219 0.000 2.462 46 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 46 L C 0.552 177.414 176.870 -0.012 0.000 1.166 46 L CA 0.941 55.749 54.840 -0.053 0.000 0.880 46 L CB 0.174 42.224 42.059 -0.015 0.000 1.142 46 L HN 0.655 nan 8.230 nan 0.000 0.473 47 L N 4.698 125.893 121.223 -0.047 0.000 2.575 47 L HA 0.354 4.694 4.340 -0.000 0.000 0.228 47 L C 0.104 177.021 176.870 0.079 0.000 1.075 47 L CA 0.014 54.894 54.840 0.066 0.000 0.867 47 L CB 0.220 42.369 42.059 0.150 0.000 1.097 47 L HN 0.702 nan 8.230 nan 0.000 0.485 48 M N -0.364 119.291 119.600 0.092 0.000 2.484 48 M HA 0.327 4.806 4.480 -0.000 0.000 0.292 48 M C -2.019 174.387 176.300 0.177 0.000 1.123 48 M CA -0.494 54.878 55.300 0.120 0.000 0.910 48 M CB 1.570 34.290 32.600 0.199 0.000 1.782 48 M HN 0.090 nan 8.290 nan 0.000 0.512 49 Y N 0.807 121.091 120.300 -0.028 0.000 2.625 49 Y HA 0.633 5.183 4.550 -0.000 0.000 0.338 49 Y C -0.291 175.555 175.900 -0.090 0.000 1.123 49 Y CA -0.946 57.136 58.100 -0.029 0.000 1.046 49 Y CB 1.377 39.807 38.460 -0.050 0.000 1.299 49 Y HN 0.915 nan 8.280 nan 0.000 0.464 50 Q N 2.604 122.418 119.800 0.023 0.000 2.452 50 Q HA -0.304 4.036 4.340 -0.000 0.000 0.318 50 Q C -0.386 175.598 176.000 -0.025 0.000 1.386 50 Q CA 1.308 57.001 55.803 -0.184 0.000 0.872 50 Q CB -1.094 27.330 28.738 -0.524 0.000 1.151 50 Q HN 1.042 nan 8.270 nan 0.000 0.417 51 D N -2.148 118.366 120.400 0.190 0.000 3.737 51 D HA -0.296 4.344 4.640 -0.000 0.000 0.202 51 D C 0.516 176.997 176.300 0.301 0.000 1.425 51 D CA 2.633 56.822 54.000 0.315 0.000 2.310 51 D CB -1.438 39.603 40.800 0.402 0.000 1.268 51 D HN 0.623 nan 8.370 nan 0.000 0.410 52 F N -1.000 118.948 119.950 -0.003 0.000 2.974 52 F HA 0.431 4.958 4.527 -0.000 0.000 0.357 52 F C -0.039 175.683 175.800 -0.130 0.000 1.114 52 F CA -0.725 57.255 58.000 -0.034 0.000 1.099 52 F CB 0.429 39.415 39.000 -0.023 0.000 1.205 52 F HN -0.257 nan 8.300 nan 0.000 0.535 53 K N 2.539 122.263 120.400 -1.125 0.000 2.201 53 K HA 0.468 4.788 4.320 -0.000 0.000 0.278 53 K C -0.329 175.882 176.600 -0.648 0.000 1.027 53 K CA -0.541 55.069 56.287 -1.128 0.000 0.909 53 K CB 1.339 32.925 32.500 -1.525 0.000 1.062 53 K HN 0.177 nan 8.250 nan 0.000 0.465 54 R N 3.452 123.760 120.500 -0.321 0.000 2.312 54 R HA 0.264 4.604 4.340 -0.000 0.000 0.311 54 R C -2.098 174.224 176.300 0.037 0.000 1.004 54 R CA -1.778 54.265 56.100 -0.095 0.000 0.902 54 R CB 0.806 31.082 30.300 -0.040 0.000 1.073 54 R HN 0.470 nan 8.270 nan 0.000 0.457 55 P HA -0.021 nan 4.420 nan 0.000 0.274 55 P C -0.400 176.951 177.300 0.085 0.000 1.246 55 P CA -0.403 62.816 63.100 0.199 0.000 0.795 55 P CB 0.839 32.631 31.700 0.154 0.000 1.006 56 S N -0.043 115.693 115.700 0.060 0.000 2.546 56 S HA 0.319 4.788 4.470 -0.000 0.000 0.290 56 S C 1.317 175.935 174.600 0.029 0.000 1.290 56 S CA 0.973 59.195 58.200 0.036 0.000 1.069 56 S CB -1.409 61.807 63.200 0.027 0.000 0.846 56 S HN 0.938 nan 8.310 nan 0.000 0.495 57 G N 3.851 112.664 108.800 0.021 0.000 2.195 57 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.224 57 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.224 57 G C 0.033 174.940 174.900 0.011 0.000 0.990 57 G CA -0.017 45.092 45.100 0.015 0.000 0.639 57 G HN 0.692 nan 8.290 nan 0.000 0.514 58 I N 3.146 123.724 120.570 0.015 0.000 2.395 58 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 58 I C -1.423 174.694 176.117 -0.000 0.000 1.023 58 I CA -2.766 58.537 61.300 0.006 0.000 1.350 58 I CB 0.435 38.444 38.000 0.016 0.000 1.409 58 I HN -0.012 nan 8.210 nan 0.000 0.507 59 P HA 0.192 nan 4.420 nan 0.000 0.274 59 P C 0.245 177.540 177.300 -0.008 0.000 1.231 59 P CA -0.242 62.853 63.100 -0.009 0.000 0.790 59 P CB 1.160 32.850 31.700 -0.016 0.000 0.951 60 E N 1.085 121.282 120.200 -0.005 0.000 2.160 60 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 60 E C 1.980 178.574 176.600 -0.009 0.000 0.991 60 E CA 1.366 57.764 56.400 -0.003 0.000 0.810 60 E CB -0.464 29.237 29.700 0.001 0.000 0.742 60 E HN 0.518 nan 8.360 nan 0.000 0.466 61 R N 0.266 120.757 120.500 -0.014 0.000 2.293 61 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 61 R C 0.275 176.557 176.300 -0.030 0.000 1.091 61 R CA 0.419 56.506 56.100 -0.021 0.000 1.004 61 R CB -0.347 29.941 30.300 -0.022 0.000 0.865 61 R HN 0.055 nan 8.270 nan 0.000 0.469 62 L N 1.588 122.794 121.223 -0.028 0.000 2.307 62 L HA 0.334 4.674 4.340 -0.000 0.000 0.282 62 L C -0.715 176.135 176.870 -0.035 0.000 1.051 62 L CA -0.299 54.517 54.840 -0.040 0.000 0.804 62 L CB 1.824 43.866 42.059 -0.027 0.000 1.197 62 L HN 0.345 nan 8.230 nan 0.000 0.431 63 S N 2.449 118.117 115.700 -0.055 0.000 2.536 63 S HA 0.901 5.371 4.470 -0.000 0.000 0.271 63 S C -0.482 174.089 174.600 -0.049 0.000 1.134 63 S CA -0.347 57.840 58.200 -0.022 0.000 0.897 63 S CB 1.309 64.509 63.200 -0.001 0.000 1.094 63 S HN 0.946 nan 8.310 nan 0.000 0.473 64 G N 0.774 109.587 108.800 0.022 0.000 2.441 64 G HA2 0.771 4.730 3.960 -0.000 0.000 0.334 64 G HA3 0.771 4.730 3.960 -0.000 0.000 0.334 64 G C -0.504 174.486 174.900 0.150 0.000 1.161 64 G CA -0.483 44.648 45.100 0.052 0.000 0.935 64 G HN 1.635 nan 8.290 nan 0.000 0.488 65 S N -0.443 115.354 115.700 0.161 0.000 2.656 65 S HA 0.804 5.274 4.470 -0.000 0.000 0.273 65 S C -1.037 173.678 174.600 0.193 0.000 1.168 65 S CA -0.967 57.325 58.200 0.152 0.000 0.817 65 S CB 2.441 65.682 63.200 0.069 0.000 1.146 65 S HN 0.820 nan 8.310 nan 0.000 0.475 66 K N -0.316 120.173 120.400 0.148 0.000 2.532 66 K HA 0.711 5.031 4.320 -0.000 0.000 0.265 66 K C -1.882 174.772 176.600 0.091 0.000 0.948 66 K CA -0.435 55.940 56.287 0.148 0.000 0.842 66 K CB 2.178 34.783 32.500 0.176 0.000 1.392 66 K HN 0.783 nan 8.250 nan 0.000 0.436 67 S N 1.668 117.417 115.700 0.082 0.000 2.653 67 S HA 0.545 5.015 4.470 -0.000 0.000 0.268 67 S C -0.017 174.611 174.600 0.047 0.000 1.153 67 S CA 0.432 58.663 58.200 0.052 0.000 1.036 67 S CB 0.620 63.845 63.200 0.042 0.000 1.103 67 S HN 1.145 nan 8.310 nan 0.000 0.466 68 G N 5.079 113.899 108.800 0.033 0.000 2.591 68 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.298 68 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.298 68 G C 0.146 175.062 174.900 0.026 0.000 1.195 68 G CA 0.646 45.759 45.100 0.023 0.000 0.989 68 G HN 0.751 nan 8.290 nan 0.000 0.551 69 K N 1.102 121.518 120.400 0.026 0.000 2.570 69 K HA 0.413 4.733 4.320 -0.000 0.000 0.210 69 K C -0.311 176.324 176.600 0.058 0.000 1.048 69 K CA 0.399 56.702 56.287 0.026 0.000 1.167 69 K CB 0.557 33.061 32.500 0.007 0.000 0.892 69 K HN 0.346 nan 8.250 nan 0.000 0.480 70 T N 0.763 115.362 114.554 0.076 0.000 2.949 70 T HA 0.448 4.798 4.350 -0.000 0.000 0.300 70 T C -0.832 173.956 174.700 0.147 0.000 0.988 70 T CA -0.676 61.489 62.100 0.109 0.000 0.993 70 T CB 1.659 70.583 68.868 0.094 0.000 0.984 70 T HN 0.163 nan 8.240 nan 0.000 0.442 71 A N 2.797 125.743 122.820 0.210 0.000 2.279 71 A HA 0.884 5.204 4.320 -0.000 0.000 0.303 71 A C 0.089 177.920 177.584 0.412 0.000 1.108 71 A CA -0.516 51.709 52.037 0.313 0.000 0.830 71 A CB 0.765 19.977 19.000 0.352 0.000 1.106 71 A HN 0.684 nan 8.150 nan 0.000 0.493 72 T N 0.941 115.719 114.554 0.374 0.000 2.952 72 T HA 0.477 4.827 4.350 -0.000 0.000 0.305 72 T C -1.276 173.343 174.700 -0.134 0.000 1.064 72 T CA -0.259 61.936 62.100 0.158 0.000 1.008 72 T CB 1.170 70.070 68.868 0.052 0.000 1.078 72 T HN 0.607 nan 8.240 nan 0.000 0.459 73 L N 3.054 123.893 121.223 -0.639 0.000 2.317 73 L HA 0.774 5.114 4.340 -0.000 0.000 0.281 73 L C -0.526 176.080 176.870 -0.440 0.000 1.024 73 L CA 0.223 54.573 54.840 -0.816 0.000 0.810 73 L CB 1.615 42.780 42.059 -1.490 0.000 1.240 73 L HN 0.653 nan 8.230 nan 0.000 0.427 74 T N 6.362 120.740 114.554 -0.292 0.000 2.881 74 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 74 T C -0.477 174.127 174.700 -0.160 0.000 0.990 74 T CA -0.140 61.845 62.100 -0.193 0.000 0.976 74 T CB 0.781 69.578 68.868 -0.119 0.000 0.970 74 T HN 0.419 nan 8.240 nan 0.000 0.438 75 I N 3.155 123.632 120.570 -0.156 0.000 2.354 75 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 75 I C 0.633 176.701 176.117 -0.081 0.000 1.007 75 I CA -0.814 60.416 61.300 -0.115 0.000 1.167 75 I CB 1.272 39.191 38.000 -0.136 0.000 1.320 75 I HN 0.588 nan 8.210 nan 0.000 0.458 76 S N 3.597 119.262 115.700 -0.058 0.000 2.616 76 S HA 0.681 5.151 4.470 -0.000 0.000 0.277 76 S C 0.909 175.490 174.600 -0.032 0.000 1.234 76 S CA 0.052 58.226 58.200 -0.042 0.000 1.028 76 S CB 1.621 64.801 63.200 -0.034 0.000 0.988 76 S HN 1.208 nan 8.310 nan 0.000 0.522 77 G N 1.946 110.731 108.800 -0.025 0.000 2.295 77 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.287 77 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.287 77 G C 0.125 175.016 174.900 -0.014 0.000 1.055 77 G CA 0.004 45.094 45.100 -0.017 0.000 0.922 77 G HN 1.695 nan 8.290 nan 0.000 0.503 78 T N -0.929 113.615 114.554 -0.016 0.000 2.831 78 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 78 T C 0.614 175.319 174.700 0.008 0.000 0.981 78 T CA 0.546 62.640 62.100 -0.009 0.000 1.174 78 T CB 1.006 69.865 68.868 -0.015 0.000 0.929 78 T HN 0.950 nan 8.240 nan 0.000 0.532 79 Q N 2.506 122.313 119.800 0.013 0.000 2.195 79 Q HA 0.571 4.911 4.340 -0.000 0.000 0.250 79 Q C 1.115 177.142 176.000 0.045 0.000 0.988 79 Q CA -1.129 54.687 55.803 0.023 0.000 0.911 79 Q CB 1.071 29.817 28.738 0.013 0.000 1.258 79 Q HN 0.384 nan 8.270 nan 0.000 0.475 80 S N 0.062 115.794 115.700 0.054 0.000 2.374 80 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 80 S C 1.623 176.280 174.600 0.094 0.000 1.037 80 S CA 1.187 59.437 58.200 0.082 0.000 1.024 80 S CB -0.367 62.880 63.200 0.077 0.000 0.861 80 S HN 0.535 nan 8.310 nan 0.000 0.456 81 L N 1.373 122.638 121.223 0.069 0.000 2.349 81 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 81 L C 1.497 178.416 176.870 0.081 0.000 1.130 81 L CA 0.972 55.854 54.840 0.070 0.000 0.791 81 L CB -0.650 41.426 42.059 0.028 0.000 0.918 81 L HN 0.277 nan 8.230 nan 0.000 0.444 82 D N -0.220 120.229 120.400 0.082 0.000 2.312 82 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 82 D C 0.728 177.232 176.300 0.339 0.000 0.964 82 D CA 0.388 54.468 54.000 0.132 0.000 0.877 82 D CB -0.021 40.842 40.800 0.105 0.000 0.924 82 D HN 0.412 nan 8.370 nan 0.000 0.515 83 E N 0.389 120.748 120.200 0.266 0.000 2.481 83 E HA 0.305 4.654 4.350 -0.000 0.000 0.263 83 E C 0.799 177.613 176.600 0.356 0.000 0.992 83 E CA 0.445 57.012 56.400 0.279 0.000 0.938 83 E CB 0.639 30.457 29.700 0.197 0.000 0.933 83 E HN 0.220 nan 8.360 nan 0.000 0.453 84 G N 2.562 111.533 108.800 0.286 0.000 2.325 84 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.285 84 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.285 84 G C -1.650 173.312 174.900 0.103 0.000 1.303 84 G CA -0.926 44.244 45.100 0.117 0.000 0.970 84 G HN 0.483 nan 8.290 nan 0.000 0.490 85 D N 0.134 120.433 120.400 -0.170 0.000 2.193 85 D HA 0.578 5.218 4.640 -0.000 0.000 0.244 85 D C -1.066 175.045 176.300 -0.315 0.000 1.064 85 D CA 0.250 54.146 54.000 -0.172 0.000 0.845 85 D CB 1.573 42.246 40.800 -0.212 0.000 1.148 85 D HN 0.248 nan 8.370 nan 0.000 0.464 86 Y N 1.244 121.387 120.300 -0.263 0.000 2.341 86 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 86 Y C -0.548 175.287 175.900 -0.108 0.000 0.965 86 Y CA -0.772 57.325 58.100 -0.006 0.000 1.108 86 Y CB 1.219 39.762 38.460 0.139 0.000 1.180 86 Y HN 0.235 nan 8.280 nan 0.000 0.458 87 Y N 1.870 122.457 120.300 0.478 0.000 2.376 87 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 87 Y C 0.201 176.327 175.900 0.378 0.000 0.965 87 Y CA -1.320 57.010 58.100 0.382 0.000 1.078 87 Y CB 1.302 39.905 38.460 0.237 0.000 1.193 87 Y HN 0.731 nan 8.280 nan 0.000 0.452 88 c N 1.330 120.010 118.600 0.133 0.000 2.335 88 c HA 0.942 5.511 4.570 -0.000 0.000 0.363 88 c C -0.576 173.456 174.090 -0.097 0.000 1.198 88 c CA -0.682 55.357 56.329 -0.484 0.000 2.279 88 c CB 0.712 42.411 42.510 -1.351 0.000 2.334 88 c HN 0.945 nan 8.230 nan 0.000 0.559 89 Q N 1.150 120.823 119.800 -0.211 0.000 2.426 89 Q HA 0.800 5.140 4.340 -0.000 0.000 0.278 89 Q C -1.109 174.758 176.000 -0.221 0.000 1.007 89 Q CA -0.326 55.299 55.803 -0.297 0.000 0.850 89 Q CB 1.454 29.897 28.738 -0.491 0.000 1.427 89 Q HN 1.630 nan 8.270 nan 0.000 0.391 90 A N 0.805 123.461 122.820 -0.273 0.000 2.535 90 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 90 A C -1.910 175.564 177.584 -0.182 0.000 1.248 90 A CA -0.830 51.187 52.037 -0.034 0.000 0.686 90 A CB 0.859 19.934 19.000 0.127 0.000 1.315 90 A HN 0.643 nan 8.150 nan 0.000 0.460 91 W N -0.904 120.390 121.300 -0.010 0.000 2.929 91 W HA 0.659 5.319 4.660 -0.000 0.000 0.345 91 W C -0.946 175.617 176.519 0.074 0.000 1.151 91 W CA 0.134 57.465 57.345 -0.023 0.000 1.111 91 W CB 1.382 30.844 29.460 0.004 0.000 1.449 91 W HN 0.635 nan 8.180 nan 0.000 0.572 92 D N 0.084 120.688 120.400 0.339 0.000 2.619 92 D HA 0.706 5.346 4.640 -0.000 0.000 0.241 92 D C -1.514 174.919 176.300 0.222 0.000 1.087 92 D CA -0.564 53.607 54.000 0.285 0.000 0.851 92 D CB 1.966 42.899 40.800 0.221 0.000 1.474 92 D HN 0.421 nan 8.370 nan 0.000 0.478 93 A N 1.382 124.292 122.820 0.149 0.000 2.446 93 A HA 0.564 4.884 4.320 -0.000 0.000 0.282 93 A C -0.764 176.857 177.584 0.061 0.000 1.102 93 A CA -0.578 51.514 52.037 0.092 0.000 0.737 93 A CB 0.797 19.824 19.000 0.046 0.000 1.212 93 A HN 0.514 nan 8.150 nan 0.000 0.434 94 S N 1.808 117.540 115.700 0.054 0.000 2.539 94 S HA 0.527 4.997 4.470 -0.000 0.000 0.185 94 S C 0.693 175.310 174.600 0.029 0.000 1.181 94 S CA 0.020 58.243 58.200 0.037 0.000 1.216 94 S CB -0.176 63.049 63.200 0.042 0.000 1.476 94 S HN 1.994 nan 8.310 nan 0.000 0.395 95 G N 2.019 110.823 108.800 0.008 0.000 3.802 95 G HA2 0.120 4.080 3.960 -0.000 0.000 0.362 95 G HA3 0.120 4.080 3.960 -0.000 0.000 0.362 95 G C 0.072 174.979 174.900 0.011 0.000 1.316 95 G CA 0.143 45.247 45.100 0.007 0.000 0.992 95 G HN 0.666 nan 8.290 nan 0.000 0.672 96 T N 0.632 115.192 114.554 0.010 0.000 2.814 96 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 96 T C 0.435 175.151 174.700 0.027 0.000 0.956 96 T CA 0.016 62.126 62.100 0.015 0.000 1.123 96 T CB 1.206 70.078 68.868 0.007 0.000 0.902 96 T HN 0.473 nan 8.240 nan 0.000 0.528 97 K N 3.449 123.871 120.400 0.037 0.000 2.213 97 K HA 0.466 4.786 4.320 -0.000 0.000 0.270 97 K C -0.748 175.900 176.600 0.079 0.000 1.002 97 K CA -0.624 55.693 56.287 0.050 0.000 0.868 97 K CB 0.359 32.884 32.500 0.041 0.000 1.093 97 K HN 0.507 nan 8.250 nan 0.000 0.454 98 L N 2.779 124.070 121.223 0.113 0.000 2.357 98 L HA 0.517 4.856 4.340 -0.000 0.000 0.273 98 L C -0.087 176.890 176.870 0.178 0.000 1.080 98 L CA -0.589 54.375 54.840 0.207 0.000 0.803 98 L CB 1.845 44.090 42.059 0.310 0.000 1.174 98 L HN 0.595 nan 8.230 nan 0.000 0.443 99 T N 1.426 116.096 114.554 0.194 0.000 2.848 99 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 99 T C -0.498 174.089 174.700 -0.189 0.000 0.995 99 T CA -0.449 61.656 62.100 0.007 0.000 0.970 99 T CB 2.098 70.950 68.868 -0.026 0.000 0.976 99 T HN 0.151 nan 8.240 nan 0.000 0.441 100 V N 4.802 124.456 119.914 -0.433 0.000 2.394 100 V HA 0.527 4.647 4.120 -0.000 0.000 0.282 100 V C -0.361 175.344 176.094 -0.649 0.000 1.031 100 V CA -0.646 61.156 62.300 -0.829 0.000 0.881 100 V CB 0.987 32.247 31.823 -0.938 0.000 0.982 100 V HN 0.682 nan 8.190 nan 0.000 0.451 101 L N 5.148 125.924 121.223 -0.746 0.000 2.342 101 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 101 L C -1.023 175.412 176.870 -0.725 0.000 1.008 101 L CA -0.345 54.150 54.840 -0.575 0.000 0.818 101 L CB 1.977 43.722 42.059 -0.522 0.000 1.296 101 L HN 0.416 nan 8.230 nan 0.000 0.427 102 F N -0.293 119.527 119.950 -0.218 0.000 2.551 102 F HA 0.612 5.139 4.527 -0.000 0.000 0.316 102 F C 0.893 176.652 175.800 -0.068 0.000 1.089 102 F CA -0.700 57.211 58.000 -0.149 0.000 0.915 102 F CB 1.996 40.890 39.000 -0.176 0.000 1.186 102 F HN 0.487 nan 8.300 nan 0.000 0.456 103 G N 1.157 110.069 108.800 0.186 0.000 2.664 103 G HA2 0.157 4.117 3.960 -0.000 0.000 0.242 103 G HA3 0.157 4.117 3.960 -0.000 0.000 0.242 103 G C 0.304 175.371 174.900 0.278 0.000 1.225 103 G CA -0.260 44.943 45.100 0.172 0.000 0.849 103 G HN 0.770 nan 8.290 nan 0.000 0.581 104 E N -0.242 120.079 120.200 0.201 0.000 2.482 104 E HA 0.311 4.661 4.350 -0.000 0.000 0.196 104 E C 1.528 178.279 176.600 0.253 0.000 1.047 104 E CA 1.170 57.696 56.400 0.210 0.000 0.869 104 E CB 0.073 29.843 29.700 0.116 0.000 0.836 104 E HN 1.038 nan 8.360 nan 0.000 0.520 105 G N 0.482 109.369 108.800 0.144 0.000 2.548 105 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.208 105 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.208 105 G C -0.909 173.906 174.900 -0.142 0.000 1.308 105 G CA -0.433 44.473 45.100 -0.323 0.000 0.924 105 G HN 0.175 nan 8.290 nan 0.000 0.540 106 R N -1.174 119.330 120.500 0.007 0.000 2.522 106 R HA 0.706 5.046 4.340 -0.000 0.000 0.283 106 R C -1.520 174.808 176.300 0.047 0.000 1.074 106 R CA -0.748 55.375 56.100 0.039 0.000 0.925 106 R CB 1.283 31.588 30.300 0.007 0.000 1.205 106 R HN 1.252 nan 8.270 nan 0.000 0.436 107 L N 3.065 124.352 121.223 0.107 0.000 2.272 107 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 107 L C -0.892 176.017 176.870 0.065 0.000 1.032 107 L CA 0.304 55.174 54.840 0.051 0.000 0.810 107 L CB 1.966 44.044 42.059 0.032 0.000 1.205 107 L HN 0.724 nan 8.230 nan 0.000 0.422 108 T N 4.596 119.163 114.554 0.022 0.000 2.767 108 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 108 T C -0.609 174.121 174.700 0.050 0.000 0.973 108 T CA -0.359 61.757 62.100 0.028 0.000 0.996 108 T CB 1.291 70.143 68.868 -0.027 0.000 0.927 108 T HN 0.332 nan 8.240 nan 0.000 0.456 109 V N 5.378 125.349 119.914 0.095 0.000 2.357 109 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 109 V C 0.071 176.270 176.094 0.176 0.000 1.018 109 V CA -0.814 61.549 62.300 0.106 0.000 0.841 109 V CB 1.116 32.997 31.823 0.096 0.000 0.991 109 V HN 0.771 nan 8.190 nan 0.000 0.437 110 L N 4.648 125.975 121.223 0.173 0.000 2.401 110 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 110 L C 1.241 178.230 176.870 0.199 0.000 1.151 110 L CA 0.002 55.015 54.840 0.288 0.000 0.942 110 L CB 0.489 42.683 42.059 0.226 0.000 1.283 110 L HN 0.768 nan 8.230 nan 0.000 0.442 111 A N 4.187 127.113 122.820 0.176 0.000 2.462 111 A HA 0.321 4.641 4.320 -0.000 0.000 0.261 111 A C 0.394 177.896 177.584 -0.136 0.000 1.323 111 A CA -0.055 51.994 52.037 0.020 0.000 0.913 111 A CB -0.040 18.979 19.000 0.032 0.000 1.028 111 A HN 0.774 nan 8.150 nan 0.000 0.511 112 Q N -1.931 117.726 119.800 -0.237 0.000 2.776 112 Q HA 0.468 4.807 4.340 -0.000 0.000 0.289 112 Q C -3.303 172.565 176.000 -0.219 0.000 0.912 112 Q CA -1.926 53.667 55.803 -0.350 0.000 0.789 112 Q CB 0.207 28.597 28.738 -0.580 0.000 1.498 112 Q HN 0.023 nan 8.270 nan 0.000 0.408 113 P HA 0.107 nan 4.420 nan 0.000 0.274 113 P C -1.107 176.284 177.300 0.151 0.000 1.231 113 P CA -0.501 62.620 63.100 0.035 0.000 0.790 113 P CB 0.585 32.294 31.700 0.015 0.000 0.951 114 K N 1.513 122.048 120.400 0.226 0.000 2.484 114 K HA 0.329 4.649 4.320 -0.000 0.000 0.280 114 K C -0.676 176.084 176.600 0.267 0.000 1.013 114 K CA -0.030 56.449 56.287 0.319 0.000 1.029 114 K CB -0.136 32.502 32.500 0.229 0.000 0.902 114 K HN 0.533 nan 8.250 nan 0.000 0.481 115 A N 3.466 126.488 122.820 0.336 0.000 2.330 115 A HA 0.621 4.941 4.320 -0.000 0.000 0.313 115 A C -0.785 176.909 177.584 0.184 0.000 1.124 115 A CA -0.718 51.445 52.037 0.210 0.000 0.774 115 A CB 1.485 20.580 19.000 0.158 0.000 1.198 115 A HN 0.834 nan 8.150 nan 0.000 0.465 116 A N 4.432 127.337 122.820 0.142 0.000 2.401 116 A HA 0.674 4.994 4.320 -0.000 0.000 0.259 116 A C -2.155 175.439 177.584 0.017 0.000 1.103 116 A CA -1.327 50.767 52.037 0.095 0.000 0.789 116 A CB -0.321 18.744 19.000 0.108 0.000 1.035 116 A HN 0.635 nan 8.150 nan 0.000 0.491 117 P HA 0.140 nan 4.420 nan 0.000 0.269 117 P C -0.429 176.874 177.300 0.005 0.000 1.215 117 P CA -0.019 63.083 63.100 0.004 0.000 0.780 117 P CB 0.720 32.302 31.700 -0.198 0.000 0.898 118 S N 0.590 116.312 115.700 0.036 0.000 2.525 118 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 118 S C -0.008 174.580 174.600 -0.020 0.000 1.234 118 S CA -0.631 57.571 58.200 0.004 0.000 1.058 118 S CB 0.856 64.066 63.200 0.015 0.000 0.983 118 S HN 0.229 nan 8.310 nan 0.000 0.495 119 V N 3.243 123.123 119.914 -0.057 0.000 2.409 119 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 119 V C -0.196 175.831 176.094 -0.112 0.000 1.020 119 V CA -0.578 61.668 62.300 -0.091 0.000 0.848 119 V CB 1.606 33.352 31.823 -0.127 0.000 0.990 119 V HN 0.936 nan 8.190 nan 0.000 0.430 120 T N 6.284 120.760 114.554 -0.130 0.000 2.792 120 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 120 T C -0.800 173.723 174.700 -0.295 0.000 0.990 120 T CA -0.334 61.621 62.100 -0.242 0.000 0.960 120 T CB 1.562 70.259 68.868 -0.285 0.000 0.939 120 T HN 0.413 nan 8.240 nan 0.000 0.439 121 L N 4.114 125.136 121.223 -0.334 0.000 2.325 121 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 121 L C -1.700 175.010 176.870 -0.266 0.000 1.004 121 L CA -0.758 53.969 54.840 -0.188 0.000 0.823 121 L CB 0.368 42.383 42.059 -0.072 0.000 1.236 121 L HN 0.517 nan 8.230 nan 0.000 0.415 122 F N 6.586 126.549 119.950 0.022 0.000 2.421 122 F HA 0.650 5.176 4.527 -0.000 0.000 0.337 122 F C -1.773 173.993 175.800 -0.057 0.000 1.105 122 F CA -1.719 56.278 58.000 -0.005 0.000 1.049 122 F CB 0.960 39.949 39.000 -0.020 0.000 1.139 122 F HN 0.440 nan 8.300 nan 0.000 0.479 123 P HA 0.225 nan 4.420 nan 0.000 0.275 123 P C -2.719 174.432 177.300 -0.248 0.000 1.266 123 P CA -1.656 61.344 63.100 -0.167 0.000 0.793 123 P CB 0.013 31.733 31.700 0.032 0.000 1.074 124 P HA 0.053 nan 4.420 nan 0.000 0.271 124 P C 0.179 177.375 177.300 -0.174 0.000 1.216 124 P CA 0.168 63.037 63.100 -0.385 0.000 0.776 124 P CB 0.104 31.454 31.700 -0.584 0.000 0.881 125 S N 0.985 116.623 115.700 -0.103 0.000 2.592 125 S HA 0.103 4.573 4.470 -0.000 0.000 0.271 125 S C 1.208 175.795 174.600 -0.022 0.000 1.326 125 S CA -0.191 57.984 58.200 -0.041 0.000 1.024 125 S CB 0.308 63.480 63.200 -0.046 0.000 0.921 125 S HN 0.341 nan 8.310 nan 0.000 0.527 126 S N 1.916 117.624 115.700 0.012 0.000 2.387 126 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 126 S C 1.585 176.191 174.600 0.009 0.000 1.035 126 S CA 1.834 60.049 58.200 0.026 0.000 1.014 126 S CB -0.615 62.605 63.200 0.033 0.000 0.836 126 S HN 0.858 nan 8.310 nan 0.000 0.466 127 E N 1.170 121.366 120.200 -0.006 0.000 2.047 127 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 127 E C 2.120 178.709 176.600 -0.020 0.000 0.987 127 E CA 1.027 57.420 56.400 -0.012 0.000 0.799 127 E CB -0.181 29.508 29.700 -0.019 0.000 0.752 127 E HN 0.625 nan 8.360 nan 0.000 0.449 128 E N 0.375 120.554 120.200 -0.035 0.000 2.110 128 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 128 E C 1.923 178.502 176.600 -0.034 0.000 0.988 128 E CA 0.729 57.101 56.400 -0.046 0.000 0.804 128 E CB -0.028 29.627 29.700 -0.075 0.000 0.745 128 E HN 0.220 nan 8.360 nan 0.000 0.458 129 L N 0.359 121.569 121.223 -0.022 0.000 2.141 129 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 129 L C 2.443 179.326 176.870 0.021 0.000 1.094 129 L CA 1.144 55.990 54.840 0.011 0.000 0.763 129 L CB -0.194 41.894 42.059 0.049 0.000 0.908 129 L HN 0.176 nan 8.230 nan 0.000 0.437 130 Q N -0.546 119.262 119.800 0.014 0.000 2.435 130 Q HA 0.009 4.349 4.340 -0.000 0.000 0.207 130 Q C 1.540 177.542 176.000 0.005 0.000 0.956 130 Q CA 0.854 56.665 55.803 0.013 0.000 0.917 130 Q CB 0.080 28.825 28.738 0.012 0.000 0.997 130 Q HN 0.462 nan 8.270 nan 0.000 0.497 131 A N 0.507 123.325 122.820 -0.004 0.000 2.577 131 A HA 0.176 4.496 4.320 -0.000 0.000 0.280 131 A C -0.305 177.274 177.584 -0.008 0.000 1.331 131 A CA -0.381 51.651 52.037 -0.009 0.000 0.935 131 A CB -0.300 18.689 19.000 -0.017 0.000 1.082 131 A HN 0.432 nan 8.150 nan 0.000 0.525 132 N N -0.157 118.544 118.700 0.001 0.000 2.727 132 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 132 N C -0.599 174.908 175.510 -0.004 0.000 1.048 132 N CA 1.567 54.621 53.050 0.007 0.000 0.714 132 N CB -0.834 37.658 38.487 0.007 0.000 0.959 132 N HN 0.703 nan 8.380 nan 0.000 0.544 133 K N -0.529 119.860 120.400 -0.018 0.000 2.466 133 K HA 0.902 5.222 4.320 -0.000 0.000 0.260 133 K C -0.998 175.563 176.600 -0.066 0.000 1.011 133 K CA -0.831 55.432 56.287 -0.040 0.000 0.871 133 K CB 2.412 34.881 32.500 -0.052 0.000 1.404 133 K HN 0.048 nan 8.250 nan 0.000 0.450 134 A N 0.731 123.490 122.820 -0.102 0.000 2.488 134 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 134 A C -1.323 176.128 177.584 -0.221 0.000 1.045 134 A CA -0.582 51.340 52.037 -0.192 0.000 0.703 134 A CB 1.738 20.619 19.000 -0.198 0.000 1.271 134 A HN 0.486 nan 8.150 nan 0.000 0.400 135 T N 3.246 117.648 114.554 -0.253 0.000 3.031 135 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 135 T C -0.468 174.091 174.700 -0.235 0.000 0.985 135 T CA -0.333 61.641 62.100 -0.210 0.000 1.008 135 T CB 0.626 69.439 68.868 -0.091 0.000 1.005 135 T HN 0.533 nan 8.240 nan 0.000 0.444 136 L N 2.858 123.895 121.223 -0.310 0.000 2.349 136 L HA 0.657 4.997 4.340 -0.000 0.000 0.275 136 L C -0.224 176.631 176.870 -0.024 0.000 1.115 136 L CA -0.923 53.789 54.840 -0.215 0.000 0.820 136 L CB 0.716 42.601 42.059 -0.290 0.000 1.135 136 L HN 0.301 nan 8.230 nan 0.000 0.445 137 V N 2.067 122.056 119.914 0.124 0.000 2.448 137 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 137 V C -0.443 175.786 176.094 0.225 0.000 1.025 137 V CA -0.561 61.803 62.300 0.107 0.000 0.859 137 V CB 1.910 33.806 31.823 0.123 0.000 0.988 137 V HN 0.917 nan 8.190 nan 0.000 0.431 138 c N 7.499 126.177 118.600 0.129 0.000 2.316 138 c HA 0.711 5.281 4.570 -0.000 0.000 0.324 138 c C -0.503 173.573 174.090 -0.022 0.000 1.226 138 c CA -0.507 55.849 56.329 0.044 0.000 1.450 138 c CB -0.702 41.757 42.510 -0.085 0.000 2.123 138 c HN 0.863 nan 8.230 nan 0.000 0.454 139 L N 7.153 128.382 121.223 0.011 0.000 2.296 139 L HA 0.631 4.971 4.340 -0.000 0.000 0.286 139 L C -0.404 176.481 176.870 0.024 0.000 1.023 139 L CA -0.479 54.388 54.840 0.045 0.000 0.812 139 L CB 1.450 43.593 42.059 0.140 0.000 1.223 139 L HN 0.528 nan 8.230 nan 0.000 0.421 140 I N 2.801 123.410 120.570 0.065 0.000 2.382 140 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 140 I C -0.014 176.280 176.117 0.296 0.000 1.007 140 I CA -0.097 61.251 61.300 0.081 0.000 1.142 140 I CB 1.731 39.693 38.000 -0.062 0.000 1.289 140 I HN 0.658 nan 8.210 nan 0.000 0.453 141 S N 2.902 118.750 115.700 0.245 0.000 2.599 141 S HA 0.511 4.981 4.470 -0.000 0.000 0.294 141 S C -0.266 174.456 174.600 0.202 0.000 1.094 141 S CA -0.664 57.662 58.200 0.211 0.000 0.931 141 S CB 2.019 65.279 63.200 0.100 0.000 1.093 141 S HN 0.673 nan 8.310 nan 0.000 0.488 142 D N 0.225 120.662 120.400 0.060 0.000 2.772 142 D HA -0.138 4.502 4.640 -0.000 0.000 0.233 142 D C -0.336 176.008 176.300 0.073 0.000 1.143 142 D CA 1.371 55.383 54.000 0.020 0.000 0.700 142 D CB -1.812 39.008 40.800 0.032 0.000 1.076 142 D HN 0.576 nan 8.370 nan 0.000 0.430 143 F N -1.115 118.828 119.950 -0.012 0.000 2.497 143 F HA 0.760 5.287 4.527 -0.000 0.000 0.331 143 F C -0.456 175.417 175.800 0.122 0.000 1.060 143 F CA -1.357 56.575 58.000 -0.113 0.000 0.989 143 F CB 1.259 40.007 39.000 -0.420 0.000 1.245 143 F HN -0.088 nan 8.300 nan 0.000 0.486 144 Y N 1.865 122.262 120.300 0.163 0.000 2.474 144 Y HA 0.440 4.990 4.550 -0.000 0.000 0.326 144 Y C -2.952 173.250 175.900 0.503 0.000 1.160 144 Y CA -2.189 56.085 58.100 0.290 0.000 1.056 144 Y CB 2.310 40.875 38.460 0.175 0.000 1.330 144 Y HN 0.531 nan 8.280 nan 0.000 0.447 145 P HA 0.203 nan 4.420 nan 0.000 0.277 145 P C -0.015 177.204 177.300 -0.135 0.000 1.271 145 P CA -0.169 62.452 63.100 -0.798 0.000 0.795 145 P CB 0.870 32.170 31.700 -0.666 0.000 1.101 146 G N -0.553 107.934 108.800 -0.521 0.000 3.090 146 G HA2 0.409 4.369 3.960 -0.000 0.000 0.259 146 G HA3 0.409 4.369 3.960 -0.000 0.000 0.259 146 G C -0.068 174.767 174.900 -0.109 0.000 0.797 146 G CA 0.021 44.813 45.100 -0.513 0.000 2.032 146 G HN 0.686 nan 8.290 nan 0.000 0.614 147 A N 0.358 123.264 122.820 0.145 0.000 2.437 147 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 147 A C -0.590 177.016 177.584 0.035 0.000 1.038 147 A CA -0.346 51.719 52.037 0.046 0.000 0.708 147 A CB 1.654 20.634 19.000 -0.033 0.000 1.251 147 A HN 1.463 nan 8.150 nan 0.000 0.409 148 V N -0.633 119.242 119.914 -0.066 0.000 3.188 148 V HA 0.987 5.107 4.120 -0.000 0.000 0.305 148 V C -0.428 175.607 176.094 -0.100 0.000 1.232 148 V CA -0.189 62.021 62.300 -0.150 0.000 1.043 148 V CB 1.597 33.179 31.823 -0.400 0.000 1.068 148 V HN 1.544 nan 8.190 nan 0.000 0.439 149 T N -0.513 113.981 114.554 -0.100 0.000 2.876 149 T HA 0.837 5.187 4.350 -0.000 0.000 0.289 149 T C -0.746 173.897 174.700 -0.096 0.000 1.014 149 T CA -0.723 61.335 62.100 -0.070 0.000 0.986 149 T CB 1.551 70.391 68.868 -0.048 0.000 1.021 149 T HN 1.091 nan 8.240 nan 0.000 0.458 150 V N 1.501 121.370 119.914 -0.075 0.000 2.513 150 V HA 0.856 4.976 4.120 -0.000 0.000 0.299 150 V C 0.154 176.190 176.094 -0.098 0.000 1.035 150 V CA -0.964 61.254 62.300 -0.138 0.000 0.889 150 V CB 1.413 33.150 31.823 -0.143 0.000 0.988 150 V HN 1.328 nan 8.190 nan 0.000 0.440 151 A N 3.605 126.319 122.820 -0.177 0.000 2.356 151 A HA 0.804 5.124 4.320 -0.000 0.000 0.310 151 A C -1.614 175.877 177.584 -0.155 0.000 1.075 151 A CA -0.515 51.477 52.037 -0.076 0.000 0.746 151 A CB 0.842 19.816 19.000 -0.043 0.000 1.221 151 A HN 0.799 nan 8.150 nan 0.000 0.443 152 W N 2.135 123.449 121.300 0.025 0.000 2.433 152 W HA 0.561 5.221 4.660 -0.000 0.000 0.315 152 W C 0.169 176.714 176.519 0.044 0.000 1.087 152 W CA -0.217 57.159 57.345 0.052 0.000 1.205 152 W CB 1.645 31.152 29.460 0.079 0.000 1.288 152 W HN 0.536 nan 8.180 nan 0.000 0.504 153 K N 2.325 122.873 120.400 0.247 0.000 2.156 153 K HA 0.792 5.112 4.320 -0.000 0.000 0.254 153 K C -0.522 176.092 176.600 0.024 0.000 0.950 153 K CA -1.054 55.296 56.287 0.106 0.000 0.849 153 K CB 1.821 34.340 32.500 0.031 0.000 1.100 153 K HN 0.446 nan 8.250 nan 0.000 0.434 154 A N 3.279 125.991 122.820 -0.180 0.000 2.277 154 A HA 0.354 4.674 4.320 -0.000 0.000 0.318 154 A C -0.287 177.042 177.584 -0.425 0.000 1.339 154 A CA -0.353 51.277 52.037 -0.678 0.000 0.875 154 A CB -0.042 18.483 19.000 -0.792 0.000 1.158 154 A HN 0.890 nan 8.150 nan 0.000 0.514 155 D N 1.327 121.512 120.400 -0.358 0.000 4.454 155 D HA -0.217 4.423 4.640 -0.000 0.000 0.140 155 D C 1.437 177.689 176.300 -0.080 0.000 0.720 155 D CA 2.260 56.182 54.000 -0.129 0.000 1.158 155 D CB -1.163 39.612 40.800 -0.042 0.000 0.598 155 D HN 0.504 nan 8.370 nan 0.000 0.553 156 S N -0.438 115.233 115.700 -0.050 0.000 2.499 156 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 156 S C 0.527 175.116 174.600 -0.019 0.000 1.050 156 S CA 0.573 58.756 58.200 -0.027 0.000 0.928 156 S CB 0.399 63.590 63.200 -0.015 0.000 0.803 156 S HN 0.496 nan 8.310 nan 0.000 0.506 157 S N 3.634 119.321 115.700 -0.023 0.000 2.580 157 S HA 0.367 4.837 4.470 -0.000 0.000 0.274 157 S C -2.737 171.868 174.600 0.008 0.000 1.329 157 S CA -1.245 56.952 58.200 -0.004 0.000 1.036 157 S CB 0.099 63.301 63.200 0.003 0.000 0.919 157 S HN 0.159 nan 8.310 nan 0.000 0.515 158 P HA 0.262 nan 4.420 nan 0.000 0.275 158 P C -0.791 176.555 177.300 0.076 0.000 1.228 158 P CA -0.423 62.715 63.100 0.063 0.000 0.786 158 P CB 0.946 32.680 31.700 0.056 0.000 0.927 159 V N 3.746 123.736 119.914 0.127 0.000 2.444 159 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 159 V C 0.565 176.735 176.094 0.127 0.000 1.022 159 V CA -0.470 61.900 62.300 0.116 0.000 0.850 159 V CB 1.465 33.366 31.823 0.129 0.000 0.992 159 V HN 0.347 nan 8.190 nan 0.000 0.426 160 K N 4.723 125.173 120.400 0.084 0.000 2.354 160 K HA 0.428 4.748 4.320 -0.000 0.000 0.194 160 K C 0.786 177.409 176.600 0.039 0.000 1.045 160 K CA 0.787 57.120 56.287 0.076 0.000 1.026 160 K CB 0.622 33.160 32.500 0.064 0.000 0.866 160 K HN 0.785 nan 8.250 nan 0.000 0.530 161 A N 0.942 123.778 122.820 0.027 0.000 2.451 161 A HA 0.473 4.793 4.320 -0.000 0.000 0.266 161 A C 0.993 178.557 177.584 -0.034 0.000 1.119 161 A CA 0.682 52.722 52.037 0.005 0.000 0.786 161 A CB -0.451 18.559 19.000 0.017 0.000 1.061 161 A HN 0.468 nan 8.150 nan 0.000 0.503 162 G N 1.487 110.261 108.800 -0.043 0.000 2.160 162 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.244 162 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.244 162 G C -0.007 174.818 174.900 -0.125 0.000 1.022 162 G CA 0.125 45.177 45.100 -0.081 0.000 0.741 162 G HN 1.347 nan 8.290 nan 0.000 0.508 163 V N -0.390 119.475 119.914 -0.081 0.000 2.472 163 V HA 0.803 4.922 4.120 -0.000 0.000 0.290 163 V C 0.109 176.225 176.094 0.036 0.000 1.037 163 V CA -0.575 61.683 62.300 -0.070 0.000 0.908 163 V CB 1.869 33.707 31.823 0.024 0.000 0.985 163 V HN 0.345 nan 8.190 nan 0.000 0.454 164 E N 1.543 121.810 120.200 0.110 0.000 2.308 164 E HA 0.695 5.045 4.350 -0.000 0.000 0.275 164 E C -1.229 175.531 176.600 0.267 0.000 0.890 164 E CA -0.313 56.179 56.400 0.153 0.000 0.754 164 E CB 2.349 32.105 29.700 0.093 0.000 1.207 164 E HN 0.727 nan 8.360 nan 0.000 0.426 165 T N 1.974 116.652 114.554 0.207 0.000 2.991 165 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 165 T C -0.517 174.278 174.700 0.159 0.000 1.015 165 T CA -0.931 61.289 62.100 0.200 0.000 1.007 165 T CB 1.175 70.137 68.868 0.158 0.000 1.034 165 T HN 0.533 nan 8.240 nan 0.000 0.446 166 T N 0.896 115.555 114.554 0.176 0.000 2.868 166 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 166 T C 0.454 175.225 174.700 0.119 0.000 1.028 166 T CA -0.561 61.626 62.100 0.145 0.000 1.059 166 T CB 0.332 69.299 68.868 0.165 0.000 0.991 166 T HN 0.439 nan 8.240 nan 0.000 0.531 167 T N 3.954 118.568 114.554 0.100 0.000 2.907 167 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 167 T C -2.233 172.542 174.700 0.126 0.000 1.017 167 T CA -0.671 61.483 62.100 0.090 0.000 1.118 167 T CB 0.337 69.244 68.868 0.064 0.000 0.948 167 T HN 0.536 nan 8.240 nan 0.000 0.531 168 P HA 0.235 nan 4.420 nan 0.000 0.271 168 P C -0.658 176.788 177.300 0.243 0.000 1.216 168 P CA -0.322 62.918 63.100 0.232 0.000 0.771 168 P CB 0.507 32.369 31.700 0.270 0.000 0.864 169 S N 1.389 117.257 115.700 0.280 0.000 2.634 169 S HA 0.571 5.041 4.470 -0.000 0.000 0.296 169 S C -0.460 174.226 174.600 0.142 0.000 1.104 169 S CA -1.028 57.329 58.200 0.262 0.000 0.920 169 S CB 1.508 64.788 63.200 0.133 0.000 1.111 169 S HN 0.205 nan 8.310 nan 0.000 0.493 170 K N 0.734 121.098 120.400 -0.060 0.000 2.295 170 K HA 0.240 4.560 4.320 -0.000 0.000 0.270 170 K C 0.052 176.533 176.600 -0.198 0.000 1.011 170 K CA -0.067 55.995 56.287 -0.375 0.000 0.953 170 K CB 0.445 32.723 32.500 -0.370 0.000 0.956 170 K HN 0.656 nan 8.250 nan 0.000 0.477 171 Q N 0.533 120.195 119.800 -0.229 0.000 2.169 171 Q HA 0.191 4.531 4.340 -0.000 0.000 0.234 171 Q C 0.989 176.918 176.000 -0.120 0.000 0.980 171 Q CA -0.691 55.033 55.803 -0.131 0.000 0.941 171 Q CB 1.431 30.100 28.738 -0.116 0.000 1.199 171 Q HN 0.644 nan 8.270 nan 0.000 0.496 172 S N 0.920 116.574 115.700 -0.077 0.000 2.374 172 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 172 S C 1.371 175.926 174.600 -0.076 0.000 1.037 172 S CA 2.066 60.227 58.200 -0.064 0.000 1.024 172 S CB -0.592 62.583 63.200 -0.042 0.000 0.861 172 S HN 0.796 nan 8.310 nan 0.000 0.456 173 N N 0.855 119.507 118.700 -0.081 0.000 2.521 173 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 173 N C 0.492 175.935 175.510 -0.113 0.000 1.146 173 N CA 0.472 53.473 53.050 -0.081 0.000 0.893 173 N CB -0.318 38.129 38.487 -0.066 0.000 0.975 173 N HN 0.366 nan 8.380 nan 0.000 0.451 174 N N -0.691 117.918 118.700 -0.152 0.000 2.925 174 N HA -0.140 4.600 4.740 -0.000 0.000 0.244 174 N C -1.109 174.246 175.510 -0.257 0.000 1.000 174 N CA 0.660 53.587 53.050 -0.205 0.000 0.895 174 N CB -0.509 37.886 38.487 -0.154 0.000 1.119 174 N HN 0.473 nan 8.380 nan 0.000 0.569 175 K N -0.129 120.135 120.400 -0.227 0.000 2.132 175 K HA 0.406 4.726 4.320 -0.000 0.000 0.241 175 K C -0.375 175.990 176.600 -0.392 0.000 1.000 175 K CA -0.375 55.795 56.287 -0.196 0.000 0.911 175 K CB 0.656 33.095 32.500 -0.102 0.000 1.093 175 K HN 0.010 nan 8.250 nan 0.000 0.460 176 Y N -0.132 119.892 120.300 -0.459 0.000 2.392 176 Y HA 0.525 5.075 4.550 -0.000 0.000 0.323 176 Y C 0.158 175.502 175.900 -0.926 0.000 1.291 176 Y CA -0.434 57.249 58.100 -0.695 0.000 1.345 176 Y CB 1.593 39.568 38.460 -0.809 0.000 1.320 176 Y HN 0.613 nan 8.280 nan 0.000 0.518 177 A N 0.222 122.881 122.820 -0.268 0.000 2.574 177 A HA 0.907 5.227 4.320 -0.000 0.000 0.297 177 A C -1.535 176.259 177.584 0.349 0.000 1.062 177 A CA -0.118 51.999 52.037 0.134 0.000 0.686 177 A CB 1.157 20.207 19.000 0.082 0.000 1.285 177 A HN 0.947 nan 8.150 nan 0.000 0.403 178 A N 0.279 123.354 122.820 0.425 0.000 2.552 178 A HA 1.010 5.330 4.320 -0.000 0.000 0.288 178 A C -0.276 177.395 177.584 0.144 0.000 1.193 178 A CA 0.048 52.240 52.037 0.258 0.000 0.713 178 A CB 1.247 20.390 19.000 0.239 0.000 1.305 178 A HN 2.399 nan 8.150 nan 0.000 0.424 179 S N -0.757 115.001 115.700 0.096 0.000 2.541 179 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 179 S C -0.787 173.797 174.600 -0.026 0.000 1.133 179 S CA -0.351 57.842 58.200 -0.012 0.000 0.876 179 S CB 1.481 64.653 63.200 -0.047 0.000 1.105 179 S HN 1.555 nan 8.310 nan 0.000 0.470 180 S N 0.698 116.337 115.700 -0.101 0.000 2.536 180 S HA 0.773 5.243 4.470 -0.000 0.000 0.287 180 S C -2.027 172.597 174.600 0.040 0.000 1.101 180 S CA -0.536 57.736 58.200 0.121 0.000 0.950 180 S CB 0.657 64.055 63.200 0.330 0.000 1.056 180 S HN 0.617 nan 8.310 nan 0.000 0.481 181 Y N 2.546 122.963 120.300 0.195 0.000 2.409 181 Y HA 0.680 5.230 4.550 -0.000 0.000 0.343 181 Y C -0.471 175.185 175.900 -0.406 0.000 0.973 181 Y CA -0.959 57.105 58.100 -0.060 0.000 1.064 181 Y CB 1.645 40.068 38.460 -0.063 0.000 1.207 181 Y HN 0.524 nan 8.280 nan 0.000 0.452 182 L N 2.293 123.149 121.223 -0.612 0.000 2.325 182 L HA 0.611 4.950 4.340 -0.000 0.000 0.281 182 L C -0.618 175.999 176.870 -0.421 0.000 1.004 182 L CA -0.192 54.201 54.840 -0.746 0.000 0.823 182 L CB 1.553 42.817 42.059 -1.326 0.000 1.236 182 L HN 0.543 nan 8.230 nan 0.000 0.415 183 S N 5.840 121.377 115.700 -0.272 0.000 2.475 183 S HA 0.733 5.203 4.470 -0.000 0.000 0.281 183 S C -0.453 174.043 174.600 -0.172 0.000 1.198 183 S CA -0.402 57.683 58.200 -0.192 0.000 1.063 183 S CB 0.341 63.463 63.200 -0.129 0.000 0.972 183 S HN 0.521 nan 8.310 nan 0.000 0.486 184 L N 2.317 123.441 121.223 -0.164 0.000 2.350 184 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 184 L C 0.521 177.376 176.870 -0.026 0.000 1.015 184 L CA -1.109 53.678 54.840 -0.088 0.000 0.821 184 L CB 2.192 44.172 42.059 -0.132 0.000 1.370 184 L HN 0.564 nan 8.230 nan 0.000 0.416 185 T N -2.605 111.974 114.554 0.042 0.000 2.899 185 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 185 T C -2.067 172.700 174.700 0.111 0.000 1.033 185 T CA -1.478 60.657 62.100 0.059 0.000 1.084 185 T CB 1.003 69.913 68.868 0.070 0.000 0.979 185 T HN 0.339 nan 8.240 nan 0.000 0.532 186 P HA -0.064 nan 4.420 nan 0.000 0.219 186 P C 1.160 178.575 177.300 0.192 0.000 1.146 186 P CA 0.895 64.096 63.100 0.169 0.000 0.808 186 P CB 0.091 31.858 31.700 0.112 0.000 0.779 187 E N -0.732 119.549 120.200 0.135 0.000 2.072 187 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 187 E C 2.153 178.839 176.600 0.144 0.000 0.982 187 E CA 1.111 57.576 56.400 0.108 0.000 0.803 187 E CB -0.632 29.111 29.700 0.071 0.000 0.755 187 E HN 0.347 nan 8.360 nan 0.000 0.453 188 Q N -0.489 119.440 119.800 0.215 0.000 2.079 188 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 188 Q C 1.923 178.246 176.000 0.540 0.000 0.974 188 Q CA 1.194 57.213 55.803 0.361 0.000 0.840 188 Q CB -0.337 28.627 28.738 0.376 0.000 0.898 188 Q HN 0.471 nan 8.270 nan 0.000 0.430 189 W N 1.996 123.424 121.300 0.214 0.000 2.332 189 W HA -0.248 4.412 4.660 -0.000 0.000 0.321 189 W C 1.933 178.587 176.519 0.225 0.000 1.219 189 W CA 1.310 58.772 57.345 0.195 0.000 1.277 189 W CB -0.116 29.364 29.460 0.032 0.000 1.161 189 W HN 0.013 nan 8.180 nan 0.000 0.476 190 K N 0.635 121.004 120.400 -0.052 0.000 2.280 190 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 190 K C 1.747 178.241 176.600 -0.177 0.000 1.047 190 K CA 1.500 57.658 56.287 -0.216 0.000 0.942 190 K CB -0.383 32.095 32.500 -0.036 0.000 0.739 190 K HN 0.027 nan 8.250 nan 0.000 0.457 191 S N -0.256 115.390 115.700 -0.090 0.000 2.556 191 S HA 0.076 4.546 4.470 -0.000 0.000 0.216 191 S C -0.443 173.968 174.600 -0.314 0.000 0.970 191 S CA -0.270 57.825 58.200 -0.175 0.000 0.912 191 S CB 0.034 63.126 63.200 -0.179 0.000 0.790 191 S HN 0.383 nan 8.310 nan 0.000 0.504 192 H N 0.372 119.393 119.070 -0.083 0.000 2.502 192 H HA 0.387 4.943 4.556 -0.000 0.000 0.338 192 H C 1.057 176.287 175.328 -0.163 0.000 1.155 192 H CA -0.615 55.357 56.048 -0.127 0.000 1.237 192 H CB 0.757 30.393 29.762 -0.210 0.000 1.534 192 H HN -0.223 nan 8.280 nan 0.000 0.523 193 K N 0.642 121.032 120.400 -0.017 0.000 2.147 193 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 193 K C 0.113 176.687 176.600 -0.043 0.000 1.049 193 K CA 1.221 57.481 56.287 -0.046 0.000 0.936 193 K CB -0.012 32.470 32.500 -0.031 0.000 0.722 193 K HN 0.738 nan 8.250 nan 0.000 0.446 194 S N -2.212 113.475 115.700 -0.021 0.000 2.645 194 S HA 0.418 4.888 4.470 -0.000 0.000 0.268 194 S C -1.594 173.017 174.600 0.018 0.000 1.110 194 S CA -1.080 57.150 58.200 0.049 0.000 0.823 194 S CB 0.627 63.861 63.200 0.057 0.000 1.091 194 S HN 0.026 nan 8.310 nan 0.000 0.466 195 Y N 0.094 120.516 120.300 0.204 0.000 2.536 195 Y HA 0.802 5.352 4.550 -0.000 0.000 0.347 195 Y C 0.181 176.207 175.900 0.210 0.000 1.000 195 Y CA -0.414 57.828 58.100 0.236 0.000 1.051 195 Y CB 2.793 41.481 38.460 0.379 0.000 1.259 195 Y HN 0.883 nan 8.280 nan 0.000 0.468 196 S N 0.815 116.719 115.700 0.340 0.000 2.541 196 S HA 0.429 4.898 4.470 -0.000 0.000 0.280 196 S C -1.656 172.955 174.600 0.018 0.000 1.112 196 S CA -0.690 57.601 58.200 0.152 0.000 0.925 196 S CB 1.580 64.808 63.200 0.047 0.000 1.067 196 S HN 0.738 nan 8.310 nan 0.000 0.479 197 c N 3.756 122.181 118.600 -0.291 0.000 2.281 197 c HA 0.661 5.231 4.570 -0.000 0.000 0.323 197 c C -0.247 173.559 174.090 -0.473 0.000 1.270 197 c CA -0.273 55.562 56.329 -0.824 0.000 1.559 197 c CB -0.280 41.474 42.510 -1.260 0.000 2.239 197 c HN 0.952 nan 8.230 nan 0.000 0.488 198 Q N 4.697 124.254 119.800 -0.406 0.000 2.333 198 Q HA 0.670 5.010 4.340 -0.000 0.000 0.265 198 Q C -1.308 174.538 176.000 -0.255 0.000 0.989 198 Q CA -0.405 55.248 55.803 -0.251 0.000 0.842 198 Q CB 1.522 30.167 28.738 -0.155 0.000 1.262 198 Q HN 0.744 nan 8.270 nan 0.000 0.451 199 V N 3.510 123.293 119.914 -0.219 0.000 2.435 199 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 199 V C -0.220 175.788 176.094 -0.143 0.000 1.030 199 V CA -0.542 61.635 62.300 -0.205 0.000 0.881 199 V CB 1.881 33.564 31.823 -0.234 0.000 0.983 199 V HN 0.824 nan 8.190 nan 0.000 0.445 200 T N 4.389 118.870 114.554 -0.122 0.000 2.770 200 T HA 0.382 4.732 4.350 -0.000 0.000 0.283 200 T C -0.621 174.050 174.700 -0.048 0.000 0.988 200 T CA -0.214 61.840 62.100 -0.076 0.000 0.957 200 T CB 0.134 68.961 68.868 -0.068 0.000 0.930 200 T HN 0.764 nan 8.240 nan 0.000 0.443 201 H N 3.639 122.629 119.070 -0.133 0.000 2.860 201 H HA 0.170 4.726 4.556 -0.000 0.000 0.312 201 H C -0.417 174.874 175.328 -0.062 0.000 0.995 201 H CA -0.428 55.544 56.048 -0.126 0.000 1.311 201 H CB 0.539 30.212 29.762 -0.149 0.000 1.478 201 H HN 0.666 nan 8.280 nan 0.000 0.508 202 E N 3.802 123.755 120.200 -0.412 0.000 2.416 202 E HA -0.206 4.144 4.350 -0.000 0.000 0.249 202 E C 1.026 177.528 176.600 -0.163 0.000 1.124 202 E CA 1.101 57.300 56.400 -0.336 0.000 0.732 202 E CB -1.766 27.649 29.700 -0.475 0.000 1.286 202 E HN 1.169 nan 8.360 nan 0.000 0.394 203 G N -1.144 107.590 108.800 -0.111 0.000 2.304 203 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.252 203 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.252 203 G C 0.385 175.256 174.900 -0.047 0.000 1.014 203 G CA 0.488 45.548 45.100 -0.067 0.000 0.619 203 G HN 0.474 nan 8.290 nan 0.000 0.525 204 S N 1.289 116.964 115.700 -0.041 0.000 2.525 204 S HA 0.632 5.102 4.470 -0.000 0.000 0.278 204 S C 0.445 175.037 174.600 -0.014 0.000 1.234 204 S CA 0.286 58.477 58.200 -0.014 0.000 1.058 204 S CB 1.697 64.906 63.200 0.015 0.000 0.983 204 S HN 1.137 nan 8.310 nan 0.000 0.495 205 T N -0.638 113.901 114.554 -0.024 0.000 2.929 205 T HA 0.753 5.103 4.350 -0.000 0.000 0.284 205 T C -0.523 174.152 174.700 -0.041 0.000 1.014 205 T CA -0.734 61.341 62.100 -0.041 0.000 1.051 205 T CB 0.957 69.795 68.868 -0.050 0.000 1.028 205 T HN 0.302 nan 8.240 nan 0.000 0.485 206 V N 2.532 122.407 119.914 -0.065 0.000 2.686 206 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 206 V C -0.690 175.343 176.094 -0.102 0.000 1.065 206 V CA -0.925 61.333 62.300 -0.070 0.000 0.894 206 V CB 1.597 33.378 31.823 -0.070 0.000 1.004 206 V HN 1.170 nan 8.190 nan 0.000 0.424 207 E N 3.976 124.121 120.200 -0.091 0.000 2.293 207 E HA 0.766 5.116 4.350 -0.000 0.000 0.270 207 E C -1.460 175.084 176.600 -0.092 0.000 0.879 207 E CA -1.148 55.185 56.400 -0.112 0.000 0.756 207 E CB 2.609 32.252 29.700 -0.097 0.000 1.208 207 E HN 0.263 nan 8.360 nan 0.000 0.428 208 K N 1.509 121.844 120.400 -0.109 0.000 2.267 208 K HA 0.581 4.901 4.320 -0.000 0.000 0.246 208 K C -0.868 175.712 176.600 -0.032 0.000 0.954 208 K CA -0.877 55.366 56.287 -0.073 0.000 0.824 208 K CB 2.187 34.630 32.500 -0.094 0.000 1.167 208 K HN 0.705 nan 8.250 nan 0.000 0.431 209 T N 0.725 115.285 114.554 0.010 0.000 2.863 209 T HA 0.598 4.947 4.350 -0.000 0.000 0.285 209 T C -0.385 174.382 174.700 0.111 0.000 1.009 209 T CA -0.728 61.413 62.100 0.069 0.000 0.989 209 T CB 1.482 70.380 68.868 0.050 0.000 1.004 209 T HN 0.388 nan 8.240 nan 0.000 0.455 210 V N -0.826 119.214 119.914 0.210 0.000 3.141 210 V HA 1.093 5.213 4.120 -0.000 0.000 0.312 210 V C -0.774 175.525 176.094 0.342 0.000 1.157 210 V CA -1.360 61.103 62.300 0.270 0.000 1.041 210 V CB 1.485 33.498 31.823 0.317 0.000 1.071 210 V HN 1.182 nan 8.190 nan 0.000 0.441 211 A N 1.151 124.160 122.820 0.316 0.000 2.587 211 A HA 0.992 5.312 4.320 -0.000 0.000 0.293 211 A C -3.180 174.436 177.584 0.053 0.000 1.087 211 A CA -1.632 50.462 52.037 0.096 0.000 0.692 211 A CB 1.347 20.364 19.000 0.028 0.000 1.291 211 A HN 0.777 nan 8.150 nan 0.000 0.407 212 P HA 0.317 nan 4.420 nan 0.000 0.267 212 P C 0.083 177.398 177.300 0.026 0.000 1.200 212 P CA 0.387 63.328 63.100 -0.265 0.000 0.772 212 P CB 0.603 31.962 31.700 -0.568 0.000 0.855 213 T N 0.000 114.643 114.554 0.149 0.000 3.816 213 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 213 T CA 0.000 62.167 62.100 0.112 0.000 1.349 213 T CB 0.000 68.955 68.868 0.145 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658