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 2jk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 2 V N 3.961 123.877 119.914 0.003 0.000 2.810 2 V HA -0.198 3.920 4.120 -0.004 0.000 0.290 2 V C 1.556 177.651 176.094 0.001 0.000 1.029 2 V CA 1.065 63.371 62.300 0.010 0.000 1.219 2 V CB -0.502 31.327 31.823 0.010 0.000 0.829 2 V HN 0.697 nan 8.190 nan 0.000 0.457 3 Q N 3.005 122.810 119.800 0.010 0.000 2.230 3 Q HA 0.051 4.388 4.340 -0.004 0.000 0.202 3 Q C -0.007 175.981 176.000 -0.019 0.000 0.963 3 Q CA 0.826 56.627 55.803 -0.004 0.000 0.866 3 Q CB 0.220 28.967 28.738 0.015 0.000 0.931 3 Q HN 0.560 nan 8.270 nan 0.000 0.452 4 L N 1.449 122.666 121.223 -0.010 0.000 2.446 4 L HA 0.298 4.636 4.340 -0.004 0.000 0.268 4 L C -0.760 176.102 176.870 -0.012 0.000 0.975 4 L CA -0.281 54.539 54.840 -0.032 0.000 0.848 4 L CB 2.005 44.035 42.059 -0.050 0.000 1.225 4 L HN -0.122 nan 8.230 nan 0.000 0.410 5 Q N 3.675 123.462 119.800 -0.021 0.000 2.347 5 Q HA 0.501 4.838 4.340 -0.004 0.000 0.262 5 Q C -0.946 175.058 176.000 0.007 0.000 0.980 5 Q CA -0.308 55.494 55.803 -0.002 0.000 0.867 5 Q CB 2.401 31.136 28.738 -0.006 0.000 1.242 5 Q HN 0.568 nan 8.270 nan 0.000 0.453 6 Q N 2.527 122.346 119.800 0.031 0.000 2.345 6 Q HA 0.532 4.869 4.340 -0.004 0.000 0.268 6 Q C -2.279 173.748 176.000 0.044 0.000 1.054 6 Q CA -2.048 53.789 55.803 0.058 0.000 0.835 6 Q CB 1.499 30.292 28.738 0.091 0.000 1.339 6 Q HN 0.287 nan 8.270 nan 0.000 0.447 7 P HA -0.032 nan 4.420 nan 0.000 0.269 7 P C 0.514 177.819 177.300 0.008 0.000 1.209 7 P CA 0.151 63.264 63.100 0.020 0.000 0.776 7 P CB 0.567 32.280 31.700 0.023 0.000 0.876 8 G N 1.263 110.051 108.800 -0.020 0.000 2.422 8 G HA2 0.182 4.140 3.960 -0.004 0.000 0.218 8 G HA3 0.182 4.140 3.960 -0.004 0.000 0.218 8 G C 0.289 175.157 174.900 -0.054 0.000 1.140 8 G CA 0.909 45.985 45.100 -0.040 0.000 0.775 8 G HN 0.808 nan 8.290 nan 0.000 0.545 9 A N -0.889 121.896 122.820 -0.059 0.000 2.589 9 A HA 0.702 5.020 4.320 -0.004 0.000 0.296 9 A C -1.553 175.999 177.584 -0.053 0.000 1.062 9 A CA -0.643 51.352 52.037 -0.071 0.000 0.686 9 A CB 1.679 20.600 19.000 -0.132 0.000 1.282 9 A HN -0.001 nan 8.150 nan 0.000 0.404 10 E N 0.613 120.788 120.200 -0.042 0.000 2.290 10 E HA 0.455 4.803 4.350 -0.004 0.000 0.274 10 E C -1.878 174.705 176.600 -0.028 0.000 0.889 10 E CA -0.621 55.759 56.400 -0.033 0.000 0.760 10 E CB 2.373 32.054 29.700 -0.032 0.000 1.206 10 E HN 0.542 nan 8.360 nan 0.000 0.419 11 L N 2.838 124.053 121.223 -0.013 0.000 2.307 11 L HA 0.550 4.888 4.340 -0.004 0.000 0.284 11 L C -1.247 175.640 176.870 0.029 0.000 1.023 11 L CA -0.672 54.177 54.840 0.015 0.000 0.810 11 L CB 1.587 43.674 42.059 0.047 0.000 1.231 11 L HN 0.288 nan 8.230 nan 0.000 0.423 12 V N 4.339 124.277 119.914 0.040 0.000 2.808 12 V HA 0.470 4.588 4.120 -0.004 0.000 0.308 12 V C -0.403 175.719 176.094 0.047 0.000 1.099 12 V CA -1.061 61.255 62.300 0.027 0.000 0.920 12 V CB 2.051 33.874 31.823 -0.001 0.000 1.014 12 V HN 0.653 nan 8.190 nan 0.000 0.425 13 K N 3.786 124.207 120.400 0.036 0.000 2.174 13 K HA 0.437 4.755 4.320 -0.004 0.000 0.275 13 K C -2.609 174.007 176.600 0.026 0.000 1.015 13 K CA -1.619 54.691 56.287 0.039 0.000 0.933 13 K CB 0.845 33.362 32.500 0.029 0.000 1.025 13 K HN 0.369 nan 8.250 nan 0.000 0.463 14 P HA -0.145 nan 4.420 nan 0.000 0.261 14 P C 0.619 177.925 177.300 0.009 0.000 1.165 14 P CA 1.209 64.322 63.100 0.021 0.000 0.759 14 P CB 0.367 32.080 31.700 0.021 0.000 0.772 15 G N 1.520 110.321 108.800 0.002 0.000 2.225 15 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.254 15 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.254 15 G C 0.483 175.374 174.900 -0.014 0.000 0.988 15 G CA 0.127 45.223 45.100 -0.007 0.000 0.625 15 G HN 0.865 nan 8.290 nan 0.000 0.527 16 A N -0.340 122.473 122.820 -0.012 0.000 2.246 16 A HA 0.863 5.181 4.320 -0.004 0.000 0.291 16 A C 0.491 178.054 177.584 -0.034 0.000 1.103 16 A CA 0.793 52.818 52.037 -0.020 0.000 0.844 16 A CB 0.939 19.932 19.000 -0.012 0.000 1.136 16 A HN 1.107 nan 8.150 nan 0.000 0.500 17 S N -1.467 114.207 115.700 -0.045 0.000 2.526 17 S HA 0.604 5.072 4.470 -0.004 0.000 0.293 17 S C -0.998 173.558 174.600 -0.074 0.000 1.092 17 S CA -0.482 57.679 58.200 -0.066 0.000 0.980 17 S CB 1.617 64.775 63.200 -0.070 0.000 1.048 17 S HN 1.056 nan 8.310 nan 0.000 0.483 18 V N 2.407 122.261 119.914 -0.100 0.000 2.914 18 V HA 0.679 4.797 4.120 -0.004 0.000 0.314 18 V C -1.279 174.737 176.094 -0.130 0.000 1.084 18 V CA -0.753 61.486 62.300 -0.103 0.000 0.963 18 V CB 2.033 33.794 31.823 -0.104 0.000 1.025 18 V HN 0.819 nan 8.190 nan 0.000 0.432 19 K N 5.621 125.960 120.400 -0.101 0.000 2.483 19 K HA 0.547 4.865 4.320 -0.004 0.000 0.256 19 K C -1.378 175.201 176.600 -0.034 0.000 0.961 19 K CA -0.565 55.667 56.287 -0.092 0.000 0.873 19 K CB 1.161 33.610 32.500 -0.086 0.000 1.107 19 K HN 0.675 nan 8.250 nan 0.000 0.432 20 L N 2.787 123.951 121.223 -0.098 0.000 2.334 20 L HA 0.374 4.712 4.340 -0.004 0.000 0.277 20 L C 0.553 177.498 176.870 0.125 0.000 1.075 20 L CA -0.618 54.203 54.840 -0.031 0.000 0.804 20 L CB 1.496 43.468 42.059 -0.145 0.000 1.174 20 L HN 0.666 nan 8.230 nan 0.000 0.438 21 S N 0.713 116.535 115.700 0.204 0.000 2.664 21 S HA 0.646 5.114 4.470 -0.004 0.000 0.304 21 S C -0.654 174.055 174.600 0.181 0.000 1.099 21 S CA -0.780 57.501 58.200 0.136 0.000 1.003 21 S CB 2.053 65.316 63.200 0.105 0.000 1.092 21 S HN 0.769 nan 8.310 nan 0.000 0.525 22 c N 1.557 120.159 118.600 0.003 0.000 3.220 22 c HA 0.737 5.305 4.570 -0.004 0.000 0.352 22 c C -0.127 173.881 174.090 -0.137 0.000 1.031 22 c CA 0.007 56.311 56.329 -0.041 0.000 1.338 22 c CB -0.468 41.962 42.510 -0.134 0.000 1.763 22 c HN 1.253 nan 8.230 nan 0.000 0.548 23 K N 3.104 123.441 120.400 -0.104 0.000 2.310 23 K HA 0.761 5.079 4.320 -0.004 0.000 0.290 23 K C 0.348 176.897 176.600 -0.086 0.000 1.077 23 K CA 0.510 56.736 56.287 -0.102 0.000 0.922 23 K CB 0.873 33.335 32.500 -0.064 0.000 1.057 23 K HN 1.703 nan 8.250 nan 0.000 0.479 24 A N 2.005 124.767 122.820 -0.096 0.000 2.340 24 A HA 0.711 5.029 4.320 -0.004 0.000 0.268 24 A C 0.611 178.151 177.584 -0.073 0.000 1.100 24 A CA 0.333 52.320 52.037 -0.082 0.000 0.803 24 A CB 0.221 19.169 19.000 -0.087 0.000 1.043 24 A HN 1.675 nan 8.150 nan 0.000 0.488 25 S N 0.695 116.353 115.700 -0.069 0.000 2.720 25 S HA 0.904 5.372 4.470 -0.004 0.000 0.287 25 S C 0.211 174.754 174.600 -0.094 0.000 1.168 25 S CA 0.378 58.530 58.200 -0.080 0.000 0.832 25 S CB 0.869 64.028 63.200 -0.068 0.000 1.166 25 S HN 2.795 nan 8.310 nan 0.000 0.493 26 G N 0.048 108.766 108.800 -0.137 0.000 2.681 26 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.220 26 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.220 26 G C -0.821 173.932 174.900 -0.245 0.000 1.353 26 G CA -0.385 44.597 45.100 -0.197 0.000 0.872 26 G HN 1.126 nan 8.290 nan 0.000 0.557 27 Y N 1.675 121.880 120.300 -0.160 0.000 2.721 27 Y HA 0.365 4.914 4.550 -0.003 0.000 0.329 27 Y C 1.503 177.077 175.900 -0.544 0.000 1.211 27 Y CA 1.096 58.979 58.100 -0.361 0.000 1.512 27 Y CB 0.627 38.919 38.460 -0.281 0.000 1.249 27 Y HN 0.744 nan 8.280 nan 0.000 0.549 28 T N 1.793 116.032 114.554 -0.525 0.000 2.841 28 T HA 0.691 5.038 4.350 -0.004 0.000 0.285 28 T C -0.908 173.454 174.700 -0.564 0.000 0.991 28 T CA -0.867 60.968 62.100 -0.442 0.000 0.966 28 T CB 0.658 69.407 68.868 -0.199 0.000 0.962 28 T HN 0.259 nan 8.240 nan 0.000 0.438 29 F N 0.845 120.817 119.950 0.036 0.000 2.579 29 F HA 0.507 5.032 4.527 -0.002 0.000 0.324 29 F C 2.073 177.867 175.800 -0.009 0.000 1.058 29 F CA -1.238 56.772 58.000 0.018 0.000 0.944 29 F CB 1.452 40.461 39.000 0.016 0.000 1.245 29 F HN 0.706 nan 8.300 nan 0.000 0.477 30 T N -3.396 111.269 114.554 0.184 0.000 2.881 30 T HA -0.167 4.181 4.350 -0.004 0.000 0.270 30 T C 1.672 176.397 174.700 0.041 0.000 1.068 30 T CA 1.421 63.565 62.100 0.074 0.000 1.131 30 T CB -0.661 68.246 68.868 0.064 0.000 0.871 30 T HN 0.574 nan 8.240 nan 0.000 0.479 31 S N 0.595 116.361 115.700 0.110 0.000 2.607 31 S HA 0.051 4.518 4.470 -0.004 0.000 0.224 31 S C 0.148 174.838 174.600 0.151 0.000 0.969 31 S CA -0.285 57.982 58.200 0.112 0.000 0.927 31 S CB -0.458 62.796 63.200 0.090 0.000 0.772 31 S HN 0.384 nan 8.310 nan 0.000 0.533 32 D N 1.634 122.098 120.400 0.106 0.000 2.350 32 D HA 0.339 4.977 4.640 -0.004 0.000 0.249 32 D C -0.940 175.351 176.300 -0.015 0.000 1.119 32 D CA 0.089 54.168 54.000 0.132 0.000 0.886 32 D CB 0.409 41.273 40.800 0.106 0.000 1.195 32 D HN 0.404 nan 8.370 nan 0.000 0.437 33 W N 2.088 123.414 121.300 0.043 0.000 2.606 33 W HA 0.425 5.082 4.660 -0.004 0.000 0.332 33 W C -0.293 176.219 176.519 -0.012 0.000 1.052 33 W CA -0.769 56.572 57.345 -0.006 0.000 1.223 33 W CB 1.011 30.459 29.460 -0.019 0.000 1.383 33 W HN 0.073 nan 8.180 nan 0.000 0.524 34 I N 4.112 124.731 120.570 0.081 0.000 2.339 34 I HA 0.214 4.382 4.170 -0.004 0.000 0.290 34 I C 0.273 176.313 176.117 -0.129 0.000 0.994 34 I CA -1.018 60.260 61.300 -0.037 0.000 1.191 34 I CB 0.273 38.210 38.000 -0.105 0.000 1.343 34 I HN 0.450 nan 8.210 nan 0.000 0.458 35 H N 4.374 123.342 119.070 -0.170 0.000 2.525 35 H HA 0.368 4.921 4.556 -0.004 0.000 0.340 35 H C -1.281 173.756 175.328 -0.485 0.000 1.168 35 H CA -0.390 55.569 56.048 -0.149 0.000 1.247 35 H CB 1.982 31.697 29.762 -0.078 0.000 1.568 35 H HN 0.474 nan 8.280 nan 0.000 0.536 36 W N 0.774 122.022 121.300 -0.087 0.000 2.785 36 W HA 0.464 5.122 4.660 -0.004 0.000 0.333 36 W C -1.006 175.473 176.519 -0.067 0.000 1.062 36 W CA -0.509 56.803 57.345 -0.055 0.000 1.233 36 W CB 1.679 31.112 29.460 -0.046 0.000 1.413 36 W HN 0.142 nan 8.180 nan 0.000 0.489 37 V N 3.196 123.291 119.914 0.301 0.000 2.577 37 V HA 0.366 4.484 4.120 -0.004 0.000 0.303 37 V C -0.456 175.815 176.094 0.295 0.000 1.042 37 V CA -1.536 60.939 62.300 0.292 0.000 0.872 37 V CB 1.698 33.751 31.823 0.383 0.000 0.998 37 V HN 0.433 nan 8.190 nan 0.000 0.423 38 K N 4.083 124.570 120.400 0.145 0.000 2.213 38 K HA 0.597 4.914 4.320 -0.004 0.000 0.270 38 K C -0.674 175.897 176.600 -0.048 0.000 1.002 38 K CA -0.474 55.730 56.287 -0.139 0.000 0.868 38 K CB 1.393 33.773 32.500 -0.200 0.000 1.093 38 K HN 0.763 nan 8.250 nan 0.000 0.454 39 Q N 4.497 124.222 119.800 -0.125 0.000 2.320 39 Q HA 0.245 4.583 4.340 -0.004 0.000 0.268 39 Q C -1.097 174.860 176.000 -0.072 0.000 1.023 39 Q CA -0.763 55.035 55.803 -0.008 0.000 0.744 39 Q CB 1.303 30.124 28.738 0.138 0.000 1.246 39 Q HN 0.559 nan 8.270 nan 0.000 0.462 40 R N 3.645 124.135 120.500 -0.017 0.000 2.490 40 R HA 0.333 4.671 4.340 -0.004 0.000 0.278 40 R C -2.197 174.163 176.300 0.100 0.000 1.069 40 R CA -1.703 54.403 56.100 0.010 0.000 1.080 40 R CB 0.606 30.897 30.300 -0.015 0.000 1.030 40 R HN 0.518 nan 8.270 nan 0.000 0.491 41 P HA -0.134 nan 4.420 nan 0.000 0.260 41 P C 0.620 178.000 177.300 0.134 0.000 1.172 41 P CA 1.010 64.165 63.100 0.091 0.000 0.760 41 P CB 0.394 32.142 31.700 0.081 0.000 0.773 42 G N 2.246 111.077 108.800 0.050 0.000 2.353 42 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.258 42 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.258 42 G C 0.320 175.128 174.900 -0.154 0.000 1.013 42 G CA 0.585 45.655 45.100 -0.050 0.000 0.622 42 G HN 0.659 nan 8.290 nan 0.000 0.535 43 H N 0.206 119.287 119.070 0.017 0.000 2.437 43 H HA 0.583 5.136 4.556 -0.004 0.000 0.338 43 H C 1.346 176.689 175.328 0.025 0.000 1.495 43 H CA 0.467 56.527 56.048 0.021 0.000 1.453 43 H CB 0.293 30.069 29.762 0.023 0.000 1.707 43 H HN 0.451 nan 8.280 nan 0.000 0.655 44 G N -0.692 108.214 108.800 0.176 0.000 2.531 44 G HA2 0.424 4.382 3.960 -0.004 0.000 0.281 44 G HA3 0.424 4.382 3.960 -0.004 0.000 0.281 44 G C -0.792 174.181 174.900 0.121 0.000 1.382 44 G CA -0.799 44.367 45.100 0.110 0.000 1.045 44 G HN 0.407 nan 8.290 nan 0.000 0.533 45 L N 0.331 121.626 121.223 0.120 0.000 2.290 45 L HA 0.418 4.756 4.340 -0.004 0.000 0.284 45 L C 0.196 177.183 176.870 0.195 0.000 1.078 45 L CA -0.195 54.745 54.840 0.166 0.000 0.815 45 L CB 1.263 43.425 42.059 0.173 0.000 1.162 45 L HN 0.550 nan 8.230 nan 0.000 0.435 46 E N 2.923 123.246 120.200 0.205 0.000 2.199 46 E HA 0.165 4.512 4.350 -0.004 0.000 0.265 46 E C -1.629 175.145 176.600 0.290 0.000 0.882 46 E CA -0.826 55.708 56.400 0.223 0.000 0.759 46 E CB 1.497 31.286 29.700 0.149 0.000 1.148 46 E HN 0.497 nan 8.360 nan 0.000 0.412 47 W N 6.659 128.053 121.300 0.157 0.000 2.311 47 W HA 0.301 4.960 4.660 -0.002 0.000 0.310 47 W C -0.224 176.412 176.519 0.195 0.000 1.274 47 W CA -0.236 57.215 57.345 0.176 0.000 1.215 47 W CB 0.536 30.102 29.460 0.176 0.000 1.227 47 W HN 0.651 nan 8.180 nan 0.000 0.523 48 I N 4.617 124.923 120.570 -0.439 0.000 2.729 48 I HA 0.426 4.594 4.170 -0.004 0.000 0.256 48 I C 1.397 177.049 176.117 -0.775 0.000 1.115 48 I CA 0.635 61.725 61.300 -0.350 0.000 1.446 48 I CB -0.449 37.521 38.000 -0.049 0.000 1.176 48 I HN 0.538 nan 8.210 nan 0.000 0.446 49 G N 0.681 108.759 108.800 -1.203 0.000 2.430 49 G HA2 0.495 4.453 3.960 -0.004 0.000 0.300 49 G HA3 0.495 4.453 3.960 -0.004 0.000 0.300 49 G C -1.935 172.667 174.900 -0.496 0.000 1.330 49 G CA -0.542 43.930 45.100 -1.047 0.000 0.813 49 G HN 0.215 nan 8.290 nan 0.000 0.487 50 E N -1.420 118.671 120.200 -0.182 0.000 2.408 50 E HA 0.767 5.114 4.350 -0.004 0.000 0.275 50 E C -1.692 174.955 176.600 0.078 0.000 0.935 50 E CA -1.027 55.364 56.400 -0.016 0.000 0.775 50 E CB 2.961 32.673 29.700 0.020 0.000 1.277 50 E HN 0.733 nan 8.360 nan 0.000 0.455 51 I N 1.618 122.267 120.570 0.132 0.000 2.722 51 I HA 0.446 4.614 4.170 -0.004 0.000 0.295 51 I C -1.561 174.458 176.117 -0.164 0.000 1.161 51 I CA -1.227 60.101 61.300 0.047 0.000 1.032 51 I CB 2.037 40.061 38.000 0.041 0.000 1.244 51 I HN 0.787 nan 8.210 nan 0.000 0.421 52 I N 9.279 129.517 120.570 -0.555 0.000 2.307 52 I HA 0.407 4.575 4.170 -0.004 0.000 0.287 52 I C -1.926 173.968 176.117 -0.372 0.000 1.054 52 I CA -2.266 58.485 61.300 -0.914 0.000 1.218 52 I CB 1.357 38.308 38.000 -1.749 0.000 1.398 52 I HN 0.480 nan 8.210 nan 0.000 0.475 53 P HA -0.170 nan 4.420 nan 0.000 0.216 53 P C 1.616 178.865 177.300 -0.086 0.000 1.150 53 P CA 1.271 64.306 63.100 -0.108 0.000 0.837 53 P CB 0.092 31.744 31.700 -0.080 0.000 0.786 54 S N -2.874 112.766 115.700 -0.101 0.000 2.500 54 S HA -0.184 4.284 4.470 -0.004 0.000 0.239 54 S C 1.680 176.282 174.600 0.002 0.000 0.989 54 S CA 0.894 59.066 58.200 -0.046 0.000 0.951 54 S CB -1.072 62.108 63.200 -0.033 0.000 0.759 54 S HN 0.236 nan 8.310 nan 0.000 0.523 55 Y N -0.002 120.204 120.300 -0.156 0.000 2.476 55 Y HA 0.410 4.958 4.550 -0.002 0.000 0.274 55 Y C 1.584 177.427 175.900 -0.094 0.000 1.120 55 Y CA 0.371 58.400 58.100 -0.118 0.000 1.214 55 Y CB 0.587 38.966 38.460 -0.135 0.000 1.285 55 Y HN 0.320 nan 8.280 nan 0.000 0.520 56 G N 1.686 110.515 108.800 0.049 0.000 2.179 56 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.260 56 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.260 56 G C 0.213 175.177 174.900 0.105 0.000 0.977 56 G CA 0.270 45.391 45.100 0.036 0.000 0.641 56 G HN 0.371 nan 8.290 nan 0.000 0.533 57 R N 0.945 121.559 120.500 0.190 0.000 2.442 57 R HA 0.640 4.978 4.340 -0.004 0.000 0.291 57 R C 0.270 176.627 176.300 0.094 0.000 1.069 57 R CA 0.856 57.055 56.100 0.164 0.000 1.022 57 R CB 0.384 30.767 30.300 0.138 0.000 0.976 57 R HN 1.030 nan 8.270 nan 0.000 0.443 58 A N 4.687 127.570 122.820 0.106 0.000 2.386 58 A HA 0.610 4.928 4.320 -0.004 0.000 0.311 58 A C -1.280 176.268 177.584 -0.060 0.000 1.068 58 A CA -0.960 51.076 52.037 -0.001 0.000 0.743 58 A CB 1.273 20.222 19.000 -0.085 0.000 1.258 58 A HN 0.830 nan 8.150 nan 0.000 0.429 59 N N 0.093 118.688 118.700 -0.176 0.000 2.265 59 N HA 0.651 5.389 4.740 -0.004 0.000 0.300 59 N C -1.776 173.512 175.510 -0.370 0.000 1.148 59 N CA -0.062 52.938 53.050 -0.082 0.000 0.772 59 N CB 1.608 40.197 38.487 0.168 0.000 1.434 59 N HN 0.591 nan 8.380 nan 0.000 0.481 60 Y N -0.501 119.897 120.300 0.164 0.000 2.512 60 Y HA 0.271 4.819 4.550 -0.004 0.000 0.348 60 Y C 0.475 176.485 175.900 0.183 0.000 0.990 60 Y CA -1.072 57.055 58.100 0.046 0.000 1.033 60 Y CB 1.264 39.736 38.460 0.019 0.000 1.259 60 Y HN 0.401 nan 8.280 nan 0.000 0.461 61 N N 2.210 121.069 118.700 0.264 0.000 2.434 61 N HA -0.046 4.692 4.740 -0.004 0.000 0.268 61 N C 0.361 176.029 175.510 0.263 0.000 1.256 61 N CA 0.606 53.886 53.050 0.382 0.000 0.914 61 N CB 0.615 39.285 38.487 0.305 0.000 1.088 61 N HN 0.824 nan 8.380 nan 0.000 0.478 62 E N 2.916 123.260 120.200 0.241 0.000 2.299 62 E HA -0.044 4.304 4.350 -0.004 0.000 0.193 62 E C 0.961 177.635 176.600 0.124 0.000 0.998 62 E CA 0.479 56.976 56.400 0.161 0.000 0.851 62 E CB 0.324 30.108 29.700 0.140 0.000 0.795 62 E HN 0.592 nan 8.360 nan 0.000 0.492 63 K N 0.933 121.416 120.400 0.139 0.000 2.283 63 K HA -0.018 4.300 4.320 -0.004 0.000 0.202 63 K C 1.223 177.878 176.600 0.092 0.000 1.048 63 K CA 0.594 56.946 56.287 0.108 0.000 0.948 63 K CB -0.071 32.500 32.500 0.117 0.000 0.742 63 K HN 0.240 nan 8.250 nan 0.000 0.458 64 I N -2.249 118.381 120.570 0.100 0.000 2.797 64 I HA 0.242 4.410 4.170 -0.004 0.000 0.307 64 I C -0.270 175.881 176.117 0.057 0.000 1.033 64 I CA -1.161 60.186 61.300 0.078 0.000 1.071 64 I CB 1.548 39.602 38.000 0.090 0.000 1.255 64 I HN -0.170 nan 8.210 nan 0.000 0.445 65 Q N 3.582 123.405 119.800 0.038 0.000 2.330 65 Q HA 0.065 4.403 4.340 -0.004 0.000 0.279 65 Q C -0.380 175.620 176.000 0.001 0.000 1.024 65 Q CA -0.053 55.759 55.803 0.016 0.000 0.900 65 Q CB 0.794 29.538 28.738 0.011 0.000 1.221 65 Q HN 0.587 nan 8.270 nan 0.000 0.396 66 K N 4.374 124.755 120.400 -0.032 0.000 2.220 66 K HA 0.048 4.366 4.320 -0.004 0.000 0.283 66 K C 0.062 176.603 176.600 -0.098 0.000 1.098 66 K CA -0.088 56.148 56.287 -0.085 0.000 0.928 66 K CB 0.397 32.800 32.500 -0.161 0.000 1.214 66 K HN 0.514 nan 8.250 nan 0.000 0.442 67 K N 1.191 121.548 120.400 -0.072 0.000 2.334 67 K HA 0.092 4.410 4.320 -0.004 0.000 0.195 67 K C 0.558 177.087 176.600 -0.118 0.000 1.045 67 K CA 0.096 56.335 56.287 -0.079 0.000 1.004 67 K CB 0.741 33.216 32.500 -0.042 0.000 0.837 67 K HN 0.483 nan 8.250 nan 0.000 0.510 68 A N 1.331 124.077 122.820 -0.122 0.000 2.293 68 A HA 0.521 4.839 4.320 -0.004 0.000 0.302 68 A C -0.436 177.068 177.584 -0.133 0.000 1.119 68 A CA -0.084 51.883 52.037 -0.117 0.000 0.823 68 A CB 0.782 19.761 19.000 -0.036 0.000 1.097 68 A HN 0.039 nan 8.150 nan 0.000 0.491 69 T N 2.271 116.783 114.554 -0.070 0.000 3.031 69 T HA 0.471 4.819 4.350 -0.004 0.000 0.305 69 T C -0.702 174.033 174.700 0.058 0.000 0.985 69 T CA -0.174 61.936 62.100 0.018 0.000 1.008 69 T CB 0.453 69.289 68.868 -0.053 0.000 1.005 69 T HN 0.479 nan 8.240 nan 0.000 0.444 70 L N 3.869 125.208 121.223 0.193 0.000 2.289 70 L HA 0.771 5.109 4.340 -0.004 0.000 0.285 70 L C 0.779 177.717 176.870 0.113 0.000 1.049 70 L CA -0.704 54.182 54.840 0.078 0.000 0.804 70 L CB 1.310 43.390 42.059 0.035 0.000 1.195 70 L HN 0.733 nan 8.230 nan 0.000 0.428 71 T N -0.209 114.429 114.554 0.141 0.000 2.865 71 T HA 0.916 5.264 4.350 -0.004 0.000 0.294 71 T C -0.777 174.072 174.700 0.247 0.000 1.119 71 T CA -0.821 61.381 62.100 0.169 0.000 1.007 71 T CB 2.390 71.341 68.868 0.139 0.000 1.225 71 T HN 0.764 nan 8.240 nan 0.000 0.515 72 A N 0.473 123.421 122.820 0.213 0.000 2.572 72 A HA 0.705 5.023 4.320 -0.004 0.000 0.295 72 A C -1.680 176.014 177.584 0.184 0.000 1.072 72 A CA -0.730 51.414 52.037 0.179 0.000 0.691 72 A CB 1.811 20.849 19.000 0.063 0.000 1.291 72 A HN 0.918 nan 8.150 nan 0.000 0.404 73 D N 1.600 122.110 120.400 0.184 0.000 2.453 73 D HA 0.462 5.100 4.640 -0.004 0.000 0.238 73 D C 1.113 177.450 176.300 0.062 0.000 1.088 73 D CA 0.274 54.370 54.000 0.159 0.000 0.854 73 D CB 1.619 42.593 40.800 0.289 0.000 1.076 73 D HN 0.656 nan 8.370 nan 0.000 0.533 74 K N 1.853 122.271 120.400 0.030 0.000 2.097 74 K HA -0.169 4.149 4.320 -0.004 0.000 0.206 74 K C 1.943 178.542 176.600 -0.002 0.000 1.049 74 K CA 2.131 58.418 56.287 -0.000 0.000 0.933 74 K CB -0.921 31.572 32.500 -0.012 0.000 0.717 74 K HN 0.573 nan 8.250 nan 0.000 0.442 75 S N 0.955 116.661 115.700 0.010 0.000 2.357 75 S HA -0.141 4.327 4.470 -0.004 0.000 0.221 75 S C 2.328 176.932 174.600 0.006 0.000 1.031 75 S CA 1.575 59.778 58.200 0.005 0.000 0.982 75 S CB -0.476 62.729 63.200 0.009 0.000 0.853 75 S HN 0.827 nan 8.310 nan 0.000 0.458 76 S N 0.649 116.365 115.700 0.026 0.000 2.603 76 S HA 0.232 4.700 4.470 -0.004 0.000 0.220 76 S C 0.712 175.307 174.600 -0.008 0.000 0.967 76 S CA 0.372 58.587 58.200 0.024 0.000 0.920 76 S CB -0.669 62.571 63.200 0.068 0.000 0.773 76 S HN 0.461 nan 8.310 nan 0.000 0.529 77 S N 0.992 116.679 115.700 -0.021 0.000 3.581 77 S HA -0.125 4.342 4.470 -0.004 0.000 0.354 77 S C -0.061 174.481 174.600 -0.097 0.000 1.059 77 S CA 1.012 59.180 58.200 -0.053 0.000 1.060 77 S CB -2.085 61.079 63.200 -0.059 0.000 0.908 77 S HN 0.817 nan 8.310 nan 0.000 0.475 78 T N 1.613 116.087 114.554 -0.132 0.000 2.792 78 T HA 0.691 5.038 4.350 -0.004 0.000 0.280 78 T C 0.113 174.524 174.700 -0.482 0.000 0.990 78 T CA 0.057 61.948 62.100 -0.349 0.000 0.960 78 T CB 1.800 70.377 68.868 -0.486 0.000 0.939 78 T HN 0.504 nan 8.240 nan 0.000 0.439 79 A N 3.228 125.816 122.820 -0.386 0.000 2.310 79 A HA 0.834 5.151 4.320 -0.004 0.000 0.299 79 A C -0.870 176.550 177.584 -0.274 0.000 1.147 79 A CA -0.553 51.385 52.037 -0.166 0.000 0.818 79 A CB 0.168 19.219 19.000 0.085 0.000 1.096 79 A HN 0.745 nan 8.150 nan 0.000 0.495 80 F N 0.741 120.811 119.950 0.200 0.000 2.546 80 F HA 0.636 5.161 4.527 -0.004 0.000 0.320 80 F C 0.135 175.793 175.800 -0.238 0.000 1.076 80 F CA -0.544 57.471 58.000 0.024 0.000 0.928 80 F CB 2.345 41.329 39.000 -0.027 0.000 1.189 80 F HN 0.542 nan 8.300 nan 0.000 0.465 81 M N 3.205 122.550 119.600 -0.425 0.000 2.142 81 M HA 0.402 4.879 4.480 -0.004 0.000 0.299 81 M C -1.345 174.724 176.300 -0.385 0.000 0.960 81 M CA -0.790 54.109 55.300 -0.668 0.000 0.920 81 M CB 1.524 33.248 32.600 -1.459 0.000 1.541 81 M HN 0.679 nan 8.290 nan 0.000 0.429 82 Q N 4.967 124.623 119.800 -0.240 0.000 2.349 82 Q HA 0.483 4.821 4.340 -0.004 0.000 0.254 82 Q C -1.990 173.884 176.000 -0.210 0.000 0.980 82 Q CA -0.007 55.682 55.803 -0.190 0.000 0.924 82 Q CB 0.762 29.422 28.738 -0.130 0.000 1.209 82 Q HN 0.857 nan 8.270 nan 0.000 0.445 83 L N 3.267 124.349 121.223 -0.235 0.000 2.264 83 L HA 0.511 4.849 4.340 -0.004 0.000 0.289 83 L C -0.448 176.332 176.870 -0.149 0.000 1.044 83 L CA -0.394 54.316 54.840 -0.218 0.000 0.807 83 L CB 1.582 43.459 42.059 -0.303 0.000 1.192 83 L HN 0.624 nan 8.230 nan 0.000 0.425 84 S N 0.860 116.490 115.700 -0.117 0.000 2.513 84 S HA 0.368 4.835 4.470 -0.004 0.000 0.299 84 S C -0.059 174.502 174.600 -0.065 0.000 1.087 84 S CA -0.640 57.507 58.200 -0.088 0.000 1.012 84 S CB 1.804 64.953 63.200 -0.085 0.000 1.044 84 S HN 0.617 nan 8.310 nan 0.000 0.485 85 S N 1.258 116.928 115.700 -0.051 0.000 3.572 85 S HA -0.133 4.335 4.470 -0.004 0.000 0.394 85 S C 0.017 174.602 174.600 -0.024 0.000 0.923 85 S CA 0.149 58.329 58.200 -0.034 0.000 1.291 85 S CB -1.588 61.593 63.200 -0.031 0.000 0.914 85 S HN 0.564 nan 8.310 nan 0.000 0.545 86 L N 1.237 122.447 121.223 -0.021 0.000 2.453 86 L HA 0.575 4.913 4.340 -0.004 0.000 0.261 86 L C 1.202 178.078 176.870 0.011 0.000 1.179 86 L CA -0.203 54.634 54.840 -0.006 0.000 0.813 86 L CB 0.778 42.832 42.059 -0.008 0.000 1.110 86 L HN 0.560 nan 8.230 nan 0.000 0.466 87 T N -3.503 111.064 114.554 0.023 0.000 2.773 87 T HA 0.218 4.566 4.350 -0.004 0.000 0.278 87 T C 0.915 175.642 174.700 0.044 0.000 1.011 87 T CA -0.051 62.066 62.100 0.029 0.000 1.014 87 T CB 1.363 70.245 68.868 0.023 0.000 1.293 87 T HN 0.589 nan 8.240 nan 0.000 0.554 88 S N -0.540 115.188 115.700 0.047 0.000 2.447 88 S HA -0.098 4.370 4.470 -0.004 0.000 0.233 88 S C 1.478 176.110 174.600 0.053 0.000 1.006 88 S CA 1.027 59.262 58.200 0.058 0.000 0.957 88 S CB -0.860 62.374 63.200 0.057 0.000 0.773 88 S HN 0.758 nan 8.310 nan 0.000 0.507 89 E N 1.262 121.487 120.200 0.041 0.000 2.209 89 E HA -0.138 4.209 4.350 -0.004 0.000 0.196 89 E C 0.924 177.557 176.600 0.054 0.000 0.993 89 E CA 1.269 57.689 56.400 0.033 0.000 0.819 89 E CB -0.143 29.572 29.700 0.025 0.000 0.745 89 E HN 0.650 nan 8.360 nan 0.000 0.477 90 D N 0.238 120.686 120.400 0.081 0.000 2.349 90 D HA 0.020 4.657 4.640 -0.004 0.000 0.215 90 D C 0.014 176.434 176.300 0.200 0.000 1.016 90 D CA 0.243 54.332 54.000 0.148 0.000 0.870 90 D CB 0.282 41.150 40.800 0.114 0.000 0.917 90 D HN -0.102 nan 8.370 nan 0.000 0.524 91 S N 0.798 116.572 115.700 0.124 0.000 2.498 91 S HA 0.479 4.947 4.470 -0.004 0.000 0.281 91 S C 0.300 174.944 174.600 0.073 0.000 1.265 91 S CA -0.328 57.943 58.200 0.117 0.000 1.071 91 S CB 1.047 64.299 63.200 0.087 0.000 0.894 91 S HN 0.352 nan 8.310 nan 0.000 0.491 92 A N 2.978 125.841 122.820 0.071 0.000 2.522 92 A HA 0.559 4.877 4.320 -0.004 0.000 0.291 92 A C -1.120 176.391 177.584 -0.122 0.000 1.039 92 A CA -0.822 51.148 52.037 -0.113 0.000 0.643 92 A CB 0.489 19.264 19.000 -0.375 0.000 1.310 92 A HN 0.515 nan 8.150 nan 0.000 0.436 93 V N 0.963 120.741 119.914 -0.226 0.000 2.488 93 V HA 0.349 4.466 4.120 -0.004 0.000 0.277 93 V C -0.980 174.852 176.094 -0.437 0.000 1.046 93 V CA 0.326 62.456 62.300 -0.282 0.000 0.986 93 V CB 0.108 31.694 31.823 -0.396 0.000 0.989 93 V HN 0.629 nan 8.190 nan 0.000 0.475 94 Y N 4.384 124.589 120.300 -0.158 0.000 2.356 94 Y HA 0.526 5.073 4.550 -0.004 0.000 0.334 94 Y C -0.183 175.730 175.900 0.021 0.000 0.958 94 Y CA -0.570 57.541 58.100 0.018 0.000 1.196 94 Y CB 0.934 39.471 38.460 0.129 0.000 1.137 94 Y HN 0.532 nan 8.280 nan 0.000 0.485 95 Y N 2.161 122.651 120.300 0.317 0.000 2.320 95 Y HA 0.429 4.977 4.550 -0.004 0.000 0.324 95 Y C 0.727 176.642 175.900 0.025 0.000 1.190 95 Y CA -1.221 57.019 58.100 0.233 0.000 1.215 95 Y CB 0.814 39.498 38.460 0.373 0.000 1.221 95 Y HN 0.662 nan 8.280 nan 0.000 0.486 96 c N 0.694 119.220 118.600 -0.124 0.000 2.399 96 c HA 1.016 5.584 4.570 -0.004 0.000 0.348 96 c C -0.050 173.774 174.090 -0.442 0.000 1.183 96 c CA -0.779 55.124 56.329 -0.709 0.000 2.023 96 c CB 0.389 42.086 42.510 -1.355 0.000 2.361 96 c HN 1.022 nan 8.230 nan 0.000 0.521 97 A N 2.060 124.511 122.820 -0.615 0.000 2.556 97 A HA 0.879 5.197 4.320 -0.004 0.000 0.294 97 A C -0.910 176.476 177.584 -0.331 0.000 1.091 97 A CA -0.683 50.961 52.037 -0.654 0.000 0.704 97 A CB 1.380 19.483 19.000 -1.494 0.000 1.300 97 A HN 1.069 nan 8.150 nan 0.000 0.406 98 R N 1.190 121.583 120.500 -0.178 0.000 2.445 98 R HA 0.491 4.829 4.340 -0.004 0.000 0.308 98 R C -1.129 175.238 176.300 0.111 0.000 0.961 98 R CA -0.233 55.874 56.100 0.012 0.000 0.862 98 R CB 1.342 31.643 30.300 0.003 0.000 1.144 98 R HN 0.849 nan 8.270 nan 0.000 0.447 99 E N 4.022 124.358 120.200 0.227 0.000 2.210 99 E HA 0.225 4.573 4.350 -0.004 0.000 0.266 99 E C -0.416 176.247 176.600 0.104 0.000 0.883 99 E CA -0.695 55.769 56.400 0.107 0.000 0.761 99 E CB 1.125 30.937 29.700 0.187 0.000 1.156 99 E HN 0.510 nan 8.360 nan 0.000 0.412 100 R N 2.331 122.792 120.500 -0.064 0.000 2.788 100 R HA 0.145 4.483 4.340 -0.004 0.000 0.264 100 R C 0.857 177.160 176.300 0.004 0.000 1.267 100 R CA 0.542 56.651 56.100 0.015 0.000 1.213 100 R CB -0.342 29.934 30.300 -0.041 0.000 1.256 100 R HN 0.850 nan 8.270 nan 0.000 0.556 101 G N 2.214 111.050 108.800 0.061 0.000 2.155 101 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.257 101 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.257 101 G C 0.061 174.888 174.900 -0.121 0.000 0.983 101 G CA 0.693 45.813 45.100 0.032 0.000 0.676 101 G HN 0.519 nan 8.290 nan 0.000 0.528 102 D N -1.647 118.610 120.400 -0.238 0.000 2.535 102 D HA 0.442 5.080 4.640 -0.004 0.000 0.229 102 D C 1.578 177.699 176.300 -0.298 0.000 1.238 102 D CA 0.344 54.203 54.000 -0.235 0.000 0.824 102 D CB -0.281 40.413 40.800 -0.176 0.000 1.045 102 D HN 1.423 nan 8.370 nan 0.000 0.500 103 G N 0.143 108.713 108.800 -0.384 0.000 2.254 103 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.225 103 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.225 103 G C -0.019 174.573 174.900 -0.513 0.000 1.003 103 G CA 0.166 45.045 45.100 -0.367 0.000 0.622 103 G HN 0.535 nan 8.290 nan 0.000 0.507 104 Y N -0.808 119.214 120.300 -0.463 0.000 2.524 104 Y HA 0.779 5.327 4.550 -0.005 0.000 0.344 104 Y C -0.234 175.337 175.900 -0.548 0.000 1.012 104 Y CA -3.029 54.724 58.100 -0.579 0.000 1.068 104 Y CB 0.872 39.169 38.460 -0.272 0.000 1.249 104 Y HN 0.007 nan 8.280 nan 0.000 0.468 105 F N 1.889 121.850 119.950 0.019 0.000 2.406 105 F HA 0.531 5.056 4.527 -0.003 0.000 0.358 105 F C 1.229 177.064 175.800 0.058 0.000 1.161 105 F CA -0.415 57.480 58.000 -0.175 0.000 1.185 105 F CB 0.907 39.562 39.000 -0.576 0.000 1.421 105 F HN 0.897 nan 8.300 nan 0.000 0.576 106 A N 2.381 125.345 122.820 0.241 0.000 1.933 106 A HA 0.037 4.354 4.320 -0.004 0.000 0.218 106 A C 0.706 178.433 177.584 0.238 0.000 1.175 106 A CA 1.143 53.362 52.037 0.304 0.000 0.628 106 A CB 0.016 19.171 19.000 0.259 0.000 0.814 106 A HN 0.479 nan 8.150 nan 0.000 0.444 107 V N -2.441 117.557 119.914 0.141 0.000 3.012 107 V HA 0.571 4.689 4.120 -0.004 0.000 0.307 107 V C -2.141 173.966 176.094 0.023 0.000 1.166 107 V CA -0.924 61.474 62.300 0.163 0.000 0.974 107 V CB 1.941 33.835 31.823 0.119 0.000 1.040 107 V HN 0.485 nan 8.190 nan 0.000 0.428 108 W N 2.499 123.798 121.300 -0.001 0.000 2.844 108 W HA 0.745 5.403 4.660 -0.003 0.000 0.340 108 W C 0.630 177.138 176.519 -0.018 0.000 1.093 108 W CA -0.363 56.954 57.345 -0.048 0.000 1.212 108 W CB 1.638 31.025 29.460 -0.122 0.000 1.422 108 W HN 0.868 nan 8.180 nan 0.000 0.515 109 G N 0.503 109.432 108.800 0.215 0.000 2.699 109 G HA2 0.357 4.315 3.960 -0.004 0.000 0.246 109 G HA3 0.357 4.315 3.960 -0.004 0.000 0.246 109 G C 0.705 175.791 174.900 0.311 0.000 1.219 109 G CA 0.104 45.316 45.100 0.186 0.000 0.866 109 G HN 0.750 nan 8.290 nan 0.000 0.572 110 A N -0.567 122.384 122.820 0.218 0.000 2.123 110 A HA 0.555 4.872 4.320 -0.004 0.000 0.214 110 A C 1.485 179.213 177.584 0.240 0.000 1.152 110 A CA 1.474 53.641 52.037 0.217 0.000 0.728 110 A CB -0.702 18.362 19.000 0.108 0.000 0.814 110 A HN 2.596 nan 8.150 nan 0.000 0.464 111 G N -2.123 106.774 108.800 0.160 0.000 2.650 111 G HA2 0.106 4.064 3.960 -0.004 0.000 0.686 111 G HA3 0.106 4.064 3.960 -0.004 0.000 0.686 111 G C -0.509 174.364 174.900 -0.045 0.000 1.205 111 G CA -0.405 44.644 45.100 -0.086 0.000 0.781 111 G HN 0.600 nan 8.290 nan 0.000 0.648 112 T N 1.990 116.536 114.554 -0.013 0.000 2.770 112 T HA 0.608 4.956 4.350 -0.004 0.000 0.283 112 T C 0.455 175.169 174.700 0.023 0.000 0.988 112 T CA -0.104 62.015 62.100 0.031 0.000 0.957 112 T CB 1.370 70.298 68.868 0.099 0.000 0.930 112 T HN 0.761 nan 8.240 nan 0.000 0.443 113 T N 3.541 118.084 114.554 -0.019 0.000 2.737 113 T HA 0.345 4.692 4.350 -0.004 0.000 0.296 113 T C 0.205 174.913 174.700 0.013 0.000 0.922 113 T CA -0.389 61.699 62.100 -0.021 0.000 1.079 113 T CB 0.271 69.101 68.868 -0.064 0.000 0.892 113 T HN 0.312 nan 8.240 nan 0.000 0.514 114 V N 4.681 124.645 119.914 0.083 0.000 2.370 114 V HA 0.417 4.535 4.120 -0.004 0.000 0.283 114 V C 0.338 176.469 176.094 0.062 0.000 1.023 114 V CA -0.677 61.672 62.300 0.082 0.000 0.857 114 V CB 1.710 33.620 31.823 0.144 0.000 0.985 114 V HN 0.921 nan 8.190 nan 0.000 0.443 115 T N 4.480 119.043 114.554 0.016 0.000 2.786 115 T HA 0.468 4.816 4.350 -0.004 0.000 0.283 115 T C -0.318 174.418 174.700 0.059 0.000 0.992 115 T CA -0.384 61.727 62.100 0.020 0.000 0.954 115 T CB 1.520 70.339 68.868 -0.082 0.000 0.934 115 T HN 0.315 nan 8.240 nan 0.000 0.440 116 V N 3.391 123.358 119.914 0.088 0.000 2.318 116 V HA 0.684 4.802 4.120 -0.004 0.000 0.271 116 V C 0.198 176.370 176.094 0.131 0.000 1.030 116 V CA -0.324 62.031 62.300 0.091 0.000 0.844 116 V CB 0.787 32.651 31.823 0.070 0.000 1.015 116 V HN 0.912 nan 8.190 nan 0.000 0.460 117 S N 2.721 118.516 115.700 0.158 0.000 2.537 117 S HA 0.411 4.879 4.470 -0.004 0.000 0.270 117 S C 0.750 175.432 174.600 0.138 0.000 1.142 117 S CA -0.320 57.996 58.200 0.195 0.000 0.870 117 S CB 2.409 65.858 63.200 0.416 0.000 1.112 117 S HN 0.544 nan 8.310 nan 0.000 0.466 118 S N 1.609 117.355 115.700 0.076 0.000 2.470 118 S HA 0.289 4.756 4.470 -0.004 0.000 0.225 118 S C 0.947 175.560 174.600 0.022 0.000 1.006 118 S CA 0.539 58.763 58.200 0.040 0.000 0.934 118 S CB -0.224 62.983 63.200 0.012 0.000 0.778 118 S HN 0.908 nan 8.310 nan 0.000 0.517 119 A N 1.750 124.558 122.820 -0.020 0.000 2.425 119 A HA 0.555 4.873 4.320 -0.004 0.000 0.242 119 A C 0.403 178.002 177.584 0.024 0.000 1.077 119 A CA -0.161 51.797 52.037 -0.132 0.000 0.781 119 A CB -0.010 18.683 19.000 -0.512 0.000 1.020 119 A HN 0.420 nan 8.150 nan 0.000 0.494 120 K N 0.836 121.238 120.400 0.003 0.000 2.098 120 K HA 0.595 4.912 4.320 -0.004 0.000 0.258 120 K C 0.266 177.011 176.600 0.241 0.000 0.973 120 K CA -0.098 56.258 56.287 0.116 0.000 0.898 120 K CB 0.144 32.678 32.500 0.058 0.000 1.057 120 K HN 0.854 nan 8.250 nan 0.000 0.447 121 T N 2.379 117.089 114.554 0.259 0.000 2.940 121 T HA 0.363 4.711 4.350 -0.004 0.000 0.309 121 T C -0.081 174.761 174.700 0.237 0.000 1.056 121 T CA 0.379 62.656 62.100 0.295 0.000 1.137 121 T CB 0.149 69.142 68.868 0.209 0.000 0.976 121 T HN 0.650 nan 8.240 nan 0.000 0.547 122 T N 4.632 119.352 114.554 0.275 0.000 3.172 122 T HA 0.438 4.786 4.350 -0.004 0.000 0.320 122 T C -2.873 171.888 174.700 0.101 0.000 1.085 122 T CA -1.186 61.016 62.100 0.169 0.000 1.052 122 T CB 1.955 70.908 68.868 0.143 0.000 1.107 122 T HN 0.241 nan 8.240 nan 0.000 0.458 123 P HA 0.419 nan 4.420 nan 0.000 0.276 123 P C -2.632 174.611 177.300 -0.096 0.000 1.252 123 P CA -1.753 61.304 63.100 -0.071 0.000 0.802 123 P CB -0.218 31.493 31.700 0.019 0.000 1.035 124 P HA 0.173 nan 4.420 nan 0.000 0.281 124 P C -0.774 176.454 177.300 -0.121 0.000 1.249 124 P CA -0.223 62.825 63.100 -0.088 0.000 0.810 124 P CB 0.678 32.264 31.700 -0.190 0.000 1.008 125 S N 0.489 116.100 115.700 -0.148 0.000 2.499 125 S HA 0.357 4.825 4.470 -0.004 0.000 0.279 125 S C 0.004 174.270 174.600 -0.558 0.000 1.219 125 S CA -0.564 57.419 58.200 -0.362 0.000 1.062 125 S CB 0.546 63.506 63.200 -0.401 0.000 0.978 125 S HN 0.192 nan 8.310 nan 0.000 0.489 126 V N 4.663 124.246 119.914 -0.551 0.000 2.384 126 V HA 0.424 4.541 4.120 -0.004 0.000 0.287 126 V C -1.265 174.577 176.094 -0.420 0.000 1.020 126 V CA -0.648 61.409 62.300 -0.404 0.000 0.850 126 V CB 0.264 31.959 31.823 -0.214 0.000 0.987 126 V HN 0.758 nan 8.190 nan 0.000 0.436 127 Y N 5.227 125.548 120.300 0.035 0.000 2.429 127 Y HA 0.615 5.163 4.550 -0.004 0.000 0.342 127 Y C -2.346 173.593 175.900 0.065 0.000 1.004 127 Y CA -3.279 54.849 58.100 0.047 0.000 1.075 127 Y CB 1.551 40.040 38.460 0.048 0.000 1.214 127 Y HN 0.434 nan 8.280 nan 0.000 0.455 128 P HA 0.320 nan 4.420 nan 0.000 0.274 128 P C -0.928 176.476 177.300 0.172 0.000 1.231 128 P CA -0.262 62.952 63.100 0.190 0.000 0.790 128 P CB 0.800 32.605 31.700 0.174 0.000 0.951 129 L N 1.254 122.569 121.223 0.154 0.000 2.462 129 L HA 0.616 4.954 4.340 -0.004 0.000 0.255 129 L C -0.170 176.734 176.870 0.057 0.000 1.076 129 L CA -0.496 54.408 54.840 0.105 0.000 0.920 129 L CB 1.028 43.150 42.059 0.106 0.000 1.214 129 L HN 0.346 nan 8.230 nan 0.000 0.472 130 A N 2.937 125.804 122.820 0.077 0.000 2.337 130 A HA 0.969 5.287 4.320 -0.004 0.000 0.331 130 A C -2.526 175.104 177.584 0.076 0.000 1.137 130 A CA -1.479 50.602 52.037 0.074 0.000 0.807 130 A CB 0.789 19.927 19.000 0.230 0.000 1.250 130 A HN 0.343 nan 8.150 nan 0.000 0.468 131 P HA 0.324 nan 4.420 nan 0.000 0.269 131 P C 0.542 177.894 177.300 0.087 0.000 1.209 131 P CA 0.193 63.332 63.100 0.065 0.000 0.776 131 P CB 0.573 32.315 31.700 0.071 0.000 0.876 132 G N 0.436 109.272 108.800 0.059 0.000 2.634 132 G HA2 0.099 4.057 3.960 -0.004 0.000 0.255 132 G HA3 0.099 4.057 3.960 -0.004 0.000 0.255 132 G C 1.032 175.964 174.900 0.054 0.000 1.205 132 G CA -0.381 44.751 45.100 0.053 0.000 0.884 132 G HN 0.403 nan 8.290 nan 0.000 0.549 133 S N -0.047 115.680 115.700 0.045 0.000 2.447 133 S HA -0.047 4.421 4.470 -0.004 0.000 0.233 133 S C 2.391 177.012 174.600 0.035 0.000 1.006 133 S CA 1.104 59.329 58.200 0.041 0.000 0.957 133 S CB -0.080 63.138 63.200 0.031 0.000 0.773 133 S HN 0.773 nan 8.310 nan 0.000 0.507 134 A N 0.719 123.558 122.820 0.030 0.000 2.195 134 A HA 0.601 4.918 4.320 -0.004 0.000 0.210 134 A C 1.082 178.683 177.584 0.027 0.000 1.165 134 A CA 0.252 52.304 52.037 0.025 0.000 0.806 134 A CB -0.261 18.750 19.000 0.019 0.000 0.847 134 A HN 0.401 nan 8.150 nan 0.000 0.482 135 A N 0.853 123.694 122.820 0.034 0.000 2.507 135 A HA 0.292 4.610 4.320 -0.004 0.000 0.281 135 A C 0.415 178.021 177.584 0.037 0.000 1.154 135 A CA 0.078 52.135 52.037 0.033 0.000 0.828 135 A CB -0.605 18.418 19.000 0.038 0.000 1.069 135 A HN 0.620 nan 8.150 nan 0.000 0.522 136 Q N 2.268 122.084 119.800 0.028 0.000 2.364 136 Q HA 0.310 4.647 4.340 -0.004 0.000 0.267 136 Q C -0.141 175.877 176.000 0.029 0.000 0.999 136 Q CA 0.338 56.157 55.803 0.027 0.000 0.886 136 Q CB 0.550 29.300 28.738 0.020 0.000 1.243 136 Q HN 0.684 nan 8.270 nan 0.000 0.415 137 T N 3.374 117.948 114.554 0.034 0.000 2.945 137 T HA 0.326 4.673 4.350 -0.004 0.000 0.286 137 T C -0.354 174.361 174.700 0.025 0.000 1.025 137 T CA -0.679 61.443 62.100 0.035 0.000 1.039 137 T CB 1.357 70.259 68.868 0.058 0.000 1.068 137 T HN 0.667 nan 8.240 nan 0.000 0.497 138 N N -0.234 118.478 118.700 0.019 0.000 2.818 138 N HA 0.262 4.999 4.740 -0.004 0.000 0.312 138 N C 1.676 177.195 175.510 0.016 0.000 1.368 138 N CA 0.120 53.178 53.050 0.013 0.000 0.817 138 N CB 0.500 38.990 38.487 0.005 0.000 1.116 138 N HN 0.495 nan 8.380 nan 0.000 0.519 139 S N -0.931 114.775 115.700 0.010 0.000 2.461 139 S HA 0.183 4.651 4.470 -0.004 0.000 0.228 139 S C 0.513 175.117 174.600 0.006 0.000 1.005 139 S CA 0.516 58.722 58.200 0.010 0.000 0.942 139 S CB -0.075 63.129 63.200 0.006 0.000 0.776 139 S HN 0.331 nan 8.310 nan 0.000 0.514 140 M N 1.375 120.973 119.600 -0.004 0.000 2.644 140 M HA 0.642 5.120 4.480 -0.004 0.000 0.316 140 M C -0.674 175.608 176.300 -0.029 0.000 1.200 140 M CA -0.995 54.291 55.300 -0.024 0.000 0.944 140 M CB 1.627 34.202 32.600 -0.041 0.000 1.691 140 M HN 0.043 nan 8.290 nan 0.000 0.471 141 V N 0.732 120.606 119.914 -0.068 0.000 2.789 141 V HA 0.654 4.771 4.120 -0.004 0.000 0.311 141 V C -0.944 175.028 176.094 -0.204 0.000 1.073 141 V CA -0.182 62.053 62.300 -0.108 0.000 0.921 141 V CB 2.387 34.158 31.823 -0.086 0.000 1.009 141 V HN 0.941 nan 8.190 nan 0.000 0.426 142 T N 8.051 122.488 114.554 -0.195 0.000 2.758 142 T HA 0.655 5.003 4.350 -0.004 0.000 0.285 142 T C -0.397 174.131 174.700 -0.286 0.000 0.981 142 T CA -0.116 61.849 62.100 -0.225 0.000 0.965 142 T CB 0.674 69.468 68.868 -0.123 0.000 0.927 142 T HN 0.549 nan 8.240 nan 0.000 0.448 143 L N 1.886 122.876 121.223 -0.389 0.000 2.279 143 L HA 0.991 5.329 4.340 -0.004 0.000 0.262 143 L C 0.657 177.371 176.870 -0.260 0.000 1.019 143 L CA -1.015 53.607 54.840 -0.365 0.000 0.823 143 L CB 2.108 43.835 42.059 -0.554 0.000 1.358 143 L HN 0.789 nan 8.230 nan 0.000 0.432 144 G N -0.882 107.899 108.800 -0.033 0.000 2.606 144 G HA2 0.590 4.547 3.960 -0.004 0.000 0.300 144 G HA3 0.590 4.547 3.960 -0.004 0.000 0.300 144 G C -1.803 173.356 174.900 0.432 0.000 1.360 144 G CA -0.358 44.873 45.100 0.218 0.000 0.783 144 G HN 0.930 nan 8.290 nan 0.000 0.484 145 c N -1.161 117.711 118.600 0.453 0.000 2.994 145 c HA 0.855 5.423 4.570 -0.004 0.000 0.305 145 c C -0.866 173.339 174.090 0.191 0.000 1.251 145 c CA -1.121 55.357 56.329 0.248 0.000 1.478 145 c CB 0.664 43.239 42.510 0.109 0.000 1.922 145 c HN 1.155 nan 8.230 nan 0.000 0.472 146 L N 3.119 124.442 121.223 0.166 0.000 2.287 146 L HA 0.813 5.151 4.340 -0.004 0.000 0.287 146 L C -0.703 176.228 176.870 0.101 0.000 1.022 146 L CA -0.195 54.749 54.840 0.174 0.000 0.814 146 L CB 1.459 43.662 42.059 0.240 0.000 1.217 146 L HN 0.719 nan 8.230 nan 0.000 0.420 147 V N 5.953 125.931 119.914 0.106 0.000 2.326 147 V HA 0.536 4.654 4.120 -0.004 0.000 0.281 147 V C -0.164 176.047 176.094 0.195 0.000 1.015 147 V CA -0.545 61.790 62.300 0.058 0.000 0.823 147 V CB 0.776 32.600 31.823 0.002 0.000 1.009 147 V HN 0.903 nan 8.190 nan 0.000 0.436 148 K N 2.619 123.108 120.400 0.149 0.000 2.444 148 K HA 0.808 5.126 4.320 -0.004 0.000 0.252 148 K C 0.404 177.106 176.600 0.170 0.000 0.993 148 K CA -0.197 56.211 56.287 0.202 0.000 0.847 148 K CB 2.183 34.798 32.500 0.192 0.000 1.340 148 K HN 0.959 nan 8.250 nan 0.000 0.446 149 G N 1.499 110.373 108.800 0.124 0.000 2.314 149 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.292 149 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.292 149 G C -0.793 174.179 174.900 0.120 0.000 1.059 149 G CA 0.960 46.107 45.100 0.079 0.000 0.982 149 G HN 0.801 nan 8.290 nan 0.000 0.505 150 Y N -1.916 118.424 120.300 0.067 0.000 2.509 150 Y HA 0.881 5.428 4.550 -0.004 0.000 0.341 150 Y C -0.664 175.417 175.900 0.301 0.000 1.038 150 Y CA -3.107 55.007 58.100 0.022 0.000 1.089 150 Y CB 1.649 39.971 38.460 -0.230 0.000 1.241 150 Y HN 0.403 nan 8.280 nan 0.000 0.468 151 F N 4.027 124.125 119.950 0.245 0.000 2.650 151 F HA 0.629 5.154 4.527 -0.004 0.000 0.310 151 F C -2.928 173.128 175.800 0.426 0.000 1.112 151 F CA -2.100 56.097 58.000 0.327 0.000 0.986 151 F CB 2.403 41.496 39.000 0.155 0.000 1.285 151 F HN 0.463 nan 8.300 nan 0.000 0.440 152 P HA 0.216 nan 4.420 nan 0.000 0.297 152 P C -0.888 176.397 177.300 -0.025 0.000 1.307 152 P CA -0.278 62.400 63.100 -0.703 0.000 0.773 152 P CB 0.934 32.130 31.700 -0.840 0.000 1.265 153 E N 0.310 120.366 120.200 -0.240 0.000 2.438 153 E HA 0.101 4.449 4.350 -0.004 0.000 0.261 153 E C -1.787 174.756 176.600 -0.096 0.000 1.103 153 E CA -0.596 55.717 56.400 -0.144 0.000 0.959 153 E CB -0.405 29.066 29.700 -0.383 0.000 0.958 153 E HN 0.423 nan 8.360 nan 0.000 0.447 154 P HA 0.290 nan 4.420 nan 0.000 0.293 154 P C -0.844 176.438 177.300 -0.030 0.000 1.305 154 P CA -0.586 62.496 63.100 -0.031 0.000 0.874 154 P CB 1.223 32.885 31.700 -0.064 0.000 1.288 155 V N -3.858 115.984 119.914 -0.121 0.000 2.864 155 V HA 0.761 4.878 4.120 -0.004 0.000 0.314 155 V C -0.575 175.445 176.094 -0.124 0.000 1.073 155 V CA -0.497 61.690 62.300 -0.190 0.000 0.956 155 V CB 1.418 32.969 31.823 -0.453 0.000 1.023 155 V HN 0.472 nan 8.190 nan 0.000 0.435 156 T N 3.118 117.604 114.554 -0.112 0.000 2.779 156 T HA 0.671 5.018 4.350 -0.004 0.000 0.280 156 T C -0.466 174.163 174.700 -0.117 0.000 0.987 156 T CA -0.355 61.691 62.100 -0.089 0.000 0.966 156 T CB 1.404 70.230 68.868 -0.069 0.000 0.933 156 T HN 0.752 nan 8.240 nan 0.000 0.442 157 V N 4.344 124.193 119.914 -0.108 0.000 2.409 157 V HA 0.624 4.742 4.120 -0.004 0.000 0.291 157 V C 0.472 176.463 176.094 -0.171 0.000 1.020 157 V CA -0.818 61.376 62.300 -0.176 0.000 0.848 157 V CB 1.470 33.207 31.823 -0.143 0.000 0.990 157 V HN 1.116 nan 8.190 nan 0.000 0.430 158 T N 0.345 114.740 114.554 -0.264 0.000 2.940 158 T HA 0.744 5.092 4.350 -0.004 0.000 0.288 158 T C -1.234 173.221 174.700 -0.408 0.000 1.045 158 T CA -0.758 61.231 62.100 -0.185 0.000 1.018 158 T CB 1.858 70.675 68.868 -0.086 0.000 1.151 158 T HN 0.453 nan 8.240 nan 0.000 0.529 159 W N 0.628 121.912 121.300 -0.027 0.000 2.656 159 W HA 0.531 5.188 4.660 -0.004 0.000 0.327 159 W C -0.103 176.407 176.519 -0.014 0.000 1.041 159 W CA -0.538 56.792 57.345 -0.024 0.000 1.229 159 W CB 0.907 30.343 29.460 -0.039 0.000 1.397 159 W HN 0.746 nan 8.180 nan 0.000 0.479 160 N N 2.086 120.902 118.700 0.194 0.000 2.714 160 N HA -0.236 4.502 4.740 -0.004 0.000 0.252 160 N C 0.114 175.663 175.510 0.065 0.000 1.014 160 N CA 1.697 54.818 53.050 0.119 0.000 0.735 160 N CB -1.557 37.010 38.487 0.134 0.000 0.924 160 N HN 0.558 nan 8.380 nan 0.000 0.540 161 S N -2.641 113.073 115.700 0.024 0.000 3.641 161 S HA -0.156 4.312 4.470 -0.004 0.000 0.346 161 S C 1.430 176.040 174.600 0.017 0.000 1.074 161 S CA 1.810 60.012 58.200 0.004 0.000 1.026 161 S CB -1.542 61.661 63.200 0.005 0.000 0.908 161 S HN 1.541 nan 8.310 nan 0.000 0.479 162 G N -0.162 108.658 108.800 0.035 0.000 2.241 162 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.244 162 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.244 162 G C 1.009 175.940 174.900 0.052 0.000 0.998 162 G CA 0.902 46.027 45.100 0.041 0.000 0.621 162 G HN 1.731 nan 8.290 nan 0.000 0.519 163 S N -0.825 114.907 115.700 0.053 0.000 2.474 163 S HA 0.371 4.838 4.470 -0.004 0.000 0.235 163 S C 0.878 175.511 174.600 0.054 0.000 0.997 163 S CA 1.213 59.441 58.200 0.047 0.000 0.949 163 S CB 0.226 63.452 63.200 0.043 0.000 0.766 163 S HN 0.908 nan 8.310 nan 0.000 0.517 164 L N 1.593 122.867 121.223 0.085 0.000 2.280 164 L HA 0.602 4.940 4.340 -0.004 0.000 0.287 164 L C 0.410 177.322 176.870 0.070 0.000 1.023 164 L CA -0.018 54.866 54.840 0.073 0.000 0.819 164 L CB 1.453 43.576 42.059 0.106 0.000 1.212 164 L HN 0.118 nan 8.230 nan 0.000 0.420 165 S N 1.241 116.952 115.700 0.018 0.000 3.039 165 S HA 0.323 4.791 4.470 -0.004 0.000 0.251 165 S C 0.792 175.372 174.600 -0.033 0.000 1.064 165 S CA 0.434 58.641 58.200 0.011 0.000 0.822 165 S CB 0.116 63.324 63.200 0.012 0.000 0.802 165 S HN 0.737 nan 8.310 nan 0.000 0.519 166 S N 0.563 116.237 115.700 -0.044 0.000 2.533 166 S HA 0.465 4.933 4.470 -0.004 0.000 0.282 166 S C 1.151 175.679 174.600 -0.121 0.000 1.304 166 S CA 0.387 58.549 58.200 -0.064 0.000 1.063 166 S CB -0.433 62.739 63.200 -0.047 0.000 0.881 166 S HN 1.141 nan 8.310 nan 0.000 0.493 167 G N 1.048 109.761 108.800 -0.146 0.000 2.157 167 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.239 167 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.239 167 G C 0.060 174.718 174.900 -0.404 0.000 0.982 167 G CA 0.080 45.039 45.100 -0.235 0.000 0.650 167 G HN 1.370 nan 8.290 nan 0.000 0.527 168 V N 3.664 123.373 119.914 -0.342 0.000 2.427 168 V HA 0.664 4.782 4.120 -0.004 0.000 0.286 168 V C 0.228 176.098 176.094 -0.373 0.000 1.034 168 V CA -0.723 61.353 62.300 -0.374 0.000 0.893 168 V CB 1.295 33.040 31.823 -0.130 0.000 0.982 168 V HN 0.477 nan 8.190 nan 0.000 0.452 169 H N 1.400 120.375 119.070 -0.159 0.000 2.679 169 H HA 0.546 5.099 4.556 -0.004 0.000 0.360 169 H C -1.002 174.143 175.328 -0.305 0.000 1.105 169 H CA -0.758 55.130 56.048 -0.267 0.000 1.196 169 H CB 1.858 31.356 29.762 -0.440 0.000 1.636 169 H HN 0.458 nan 8.280 nan 0.000 0.531 170 T N 3.663 118.148 114.554 -0.115 0.000 2.770 170 T HA 0.307 4.655 4.350 -0.004 0.000 0.283 170 T C 0.075 174.703 174.700 -0.120 0.000 0.988 170 T CA -0.560 61.519 62.100 -0.034 0.000 0.957 170 T CB 0.195 69.103 68.868 0.066 0.000 0.930 170 T HN 0.254 nan 8.240 nan 0.000 0.443 171 F N 3.466 123.495 119.950 0.131 0.000 2.418 171 F HA 0.361 4.886 4.527 -0.004 0.000 0.341 171 F C -1.638 174.218 175.800 0.094 0.000 1.120 171 F CA -2.323 55.738 58.000 0.102 0.000 1.232 171 F CB -0.110 38.949 39.000 0.099 0.000 1.175 171 F HN 0.324 nan 8.300 nan 0.000 0.569 172 P HA 0.101 nan 4.420 nan 0.000 0.266 172 P C -0.768 176.654 177.300 0.202 0.000 1.195 172 P CA -0.198 63.005 63.100 0.170 0.000 0.768 172 P CB 0.398 32.178 31.700 0.134 0.000 0.838 173 A N 2.852 125.783 122.820 0.186 0.000 2.386 173 A HA 0.450 4.768 4.320 -0.004 0.000 0.248 173 A C 0.182 177.914 177.584 0.247 0.000 1.082 173 A CA -0.248 51.930 52.037 0.234 0.000 0.789 173 A CB -0.032 19.102 19.000 0.223 0.000 1.025 173 A HN 0.469 nan 8.150 nan 0.000 0.490 174 V N 0.086 120.141 119.914 0.235 0.000 2.667 174 V HA 0.744 4.862 4.120 -0.004 0.000 0.308 174 V C -0.474 175.686 176.094 0.110 0.000 1.048 174 V CA -0.982 61.419 62.300 0.168 0.000 0.928 174 V CB 1.309 33.184 31.823 0.086 0.000 1.004 174 V HN 0.897 nan 8.190 nan 0.000 0.444 175 L N 3.399 124.620 121.223 -0.004 0.000 2.287 175 L HA 0.637 4.975 4.340 -0.004 0.000 0.287 175 L C -0.291 176.471 176.870 -0.179 0.000 1.022 175 L CA 0.280 54.949 54.840 -0.286 0.000 0.814 175 L CB 1.036 42.886 42.059 -0.350 0.000 1.217 175 L HN 0.978 nan 8.230 nan 0.000 0.420 176 Q N 2.989 122.668 119.800 -0.202 0.000 2.285 176 Q HA 0.374 4.711 4.340 -0.004 0.000 0.269 176 Q C -0.451 175.454 176.000 -0.157 0.000 1.030 176 Q CA -0.516 55.206 55.803 -0.136 0.000 0.788 176 Q CB 1.876 30.566 28.738 -0.080 0.000 1.266 176 Q HN 0.799 nan 8.270 nan 0.000 0.438 177 S N 3.707 119.322 115.700 -0.141 0.000 3.447 177 S HA -0.178 4.289 4.470 -0.004 0.000 0.371 177 S C -0.347 174.124 174.600 -0.215 0.000 0.951 177 S CA 1.159 59.271 58.200 -0.147 0.000 1.269 177 S CB -1.065 62.071 63.200 -0.107 0.000 0.919 177 S HN 0.973 nan 8.310 nan 0.000 0.516 178 D N -1.368 118.857 120.400 -0.292 0.000 2.945 178 D HA -0.201 4.437 4.640 -0.004 0.000 0.225 178 D C -0.211 175.803 176.300 -0.477 0.000 1.158 178 D CA 1.422 55.136 54.000 -0.478 0.000 0.805 178 D CB -1.127 39.370 40.800 -0.506 0.000 1.098 178 D HN 0.633 nan 8.370 nan 0.000 0.426 179 L N -0.356 120.665 121.223 -0.337 0.000 2.445 179 L HA 0.463 4.800 4.340 -0.004 0.000 0.262 179 L C -0.295 176.363 176.870 -0.352 0.000 0.974 179 L CA -0.980 53.725 54.840 -0.225 0.000 0.822 179 L CB 1.722 43.708 42.059 -0.122 0.000 1.339 179 L HN -0.184 nan 8.230 nan 0.000 0.409 180 Y N 0.150 120.267 120.300 -0.304 0.000 2.453 180 Y HA 0.684 5.232 4.550 -0.004 0.000 0.326 180 Y C 0.204 175.836 175.900 -0.447 0.000 1.186 180 Y CA -0.371 57.414 58.100 -0.526 0.000 1.200 180 Y CB 2.310 40.141 38.460 -1.049 0.000 1.247 180 Y HN 0.381 nan 8.280 nan 0.000 0.482 181 T N 3.704 118.281 114.554 0.039 0.000 3.105 181 T HA 0.605 4.953 4.350 -0.004 0.000 0.321 181 T C -1.571 173.282 174.700 0.255 0.000 1.135 181 T CA -0.726 61.484 62.100 0.183 0.000 1.053 181 T CB 1.138 70.076 68.868 0.116 0.000 1.133 181 T HN 0.501 nan 8.240 nan 0.000 0.463 182 L N -0.379 121.031 121.223 0.311 0.000 2.502 182 L HA 1.043 5.381 4.340 -0.004 0.000 0.253 182 L C -0.714 176.300 176.870 0.240 0.000 1.070 182 L CA -0.785 54.217 54.840 0.270 0.000 0.871 182 L CB 1.635 43.875 42.059 0.301 0.000 1.487 182 L HN 0.495 nan 8.230 nan 0.000 0.408 183 S N -0.450 115.422 115.700 0.287 0.000 2.570 183 S HA 0.831 5.299 4.470 -0.004 0.000 0.286 183 S C -1.115 173.771 174.600 0.476 0.000 1.099 183 S CA -0.567 57.821 58.200 0.313 0.000 0.913 183 S CB 1.819 65.151 63.200 0.220 0.000 1.085 183 S HN 0.905 nan 8.310 nan 0.000 0.480 184 S N 1.011 116.962 115.700 0.418 0.000 2.536 184 S HA 0.750 5.218 4.470 -0.004 0.000 0.298 184 S C -1.006 173.858 174.600 0.440 0.000 1.083 184 S CA -0.499 57.972 58.200 0.451 0.000 0.995 184 S CB 1.453 64.938 63.200 0.474 0.000 1.058 184 S HN 0.656 nan 8.310 nan 0.000 0.488 185 S N 3.327 119.157 115.700 0.216 0.000 2.561 185 S HA 0.694 5.162 4.470 -0.004 0.000 0.303 185 S C -1.157 173.177 174.600 -0.443 0.000 1.110 185 S CA -0.538 57.646 58.200 -0.026 0.000 1.034 185 S CB 1.245 64.545 63.200 0.168 0.000 1.010 185 S HN 0.742 nan 8.310 nan 0.000 0.482 186 V N 4.264 123.753 119.914 -0.708 0.000 2.715 186 V HA 0.802 4.919 4.120 -0.004 0.000 0.310 186 V C -0.703 175.056 176.094 -0.560 0.000 1.054 186 V CA -0.113 61.666 62.300 -0.868 0.000 0.928 186 V CB 2.383 33.292 31.823 -1.522 0.000 1.007 186 V HN 1.031 nan 8.190 nan 0.000 0.437 187 T N 5.447 119.743 114.554 -0.430 0.000 2.906 187 T HA 0.541 4.889 4.350 -0.004 0.000 0.302 187 T C -0.716 173.846 174.700 -0.230 0.000 1.002 187 T CA -0.295 61.630 62.100 -0.292 0.000 0.988 187 T CB 1.188 69.931 68.868 -0.207 0.000 0.972 187 T HN 0.910 nan 8.240 nan 0.000 0.447 188 V N 1.926 121.716 119.914 -0.207 0.000 3.019 188 V HA 0.850 4.968 4.120 -0.004 0.000 0.317 188 V C -2.993 173.061 176.094 -0.066 0.000 1.094 188 V CA -3.421 58.803 62.300 -0.127 0.000 1.000 188 V CB 1.589 33.343 31.823 -0.114 0.000 1.060 188 V HN 0.418 nan 8.190 nan 0.000 0.443 189 P HA 0.164 nan 4.420 nan 0.000 0.266 189 P C 0.855 178.181 177.300 0.043 0.000 1.195 189 P CA 0.485 63.588 63.100 0.005 0.000 0.768 189 P CB 0.827 32.534 31.700 0.013 0.000 0.838 190 S N 0.945 116.676 115.700 0.051 0.000 2.428 190 S HA -0.134 4.333 4.470 -0.004 0.000 0.230 190 S C 1.810 176.486 174.600 0.127 0.000 1.014 190 S CA 1.165 59.426 58.200 0.103 0.000 0.957 190 S CB -1.214 62.035 63.200 0.080 0.000 0.784 190 S HN 0.521 nan 8.310 nan 0.000 0.499 191 S N 2.392 118.139 115.700 0.079 0.000 2.447 191 S HA -0.079 4.388 4.470 -0.004 0.000 0.233 191 S C 1.862 176.506 174.600 0.072 0.000 1.006 191 S CA 1.046 59.284 58.200 0.063 0.000 0.957 191 S CB -0.778 62.446 63.200 0.039 0.000 0.773 191 S HN 0.751 nan 8.310 nan 0.000 0.507 192 S N -1.364 114.395 115.700 0.099 0.000 2.548 192 S HA 0.195 4.663 4.470 -0.004 0.000 0.215 192 S C -0.109 174.600 174.600 0.182 0.000 0.976 192 S CA -0.749 57.515 58.200 0.106 0.000 0.908 192 S CB -0.441 62.810 63.200 0.085 0.000 0.781 192 S HN 0.750 nan 8.310 nan 0.000 0.519 193 W N 2.657 123.954 121.300 -0.005 0.000 2.736 193 W HA 0.605 5.263 4.660 -0.004 0.000 0.335 193 W C -2.623 173.898 176.519 0.003 0.000 1.059 193 W CA -2.046 55.299 57.345 -0.000 0.000 1.226 193 W CB 1.884 31.340 29.460 -0.006 0.000 1.416 193 W HN -0.136 nan 8.180 nan 0.000 0.505 194 P HA 0.011 nan 4.420 nan 0.000 0.261 194 P C 1.041 178.142 177.300 -0.332 0.000 1.352 194 P CA 0.735 63.228 63.100 -1.011 0.000 0.891 194 P CB 0.290 31.270 31.700 -1.201 0.000 1.383 195 S N 0.440 116.044 115.700 -0.160 0.000 2.344 195 S HA -0.136 4.332 4.470 -0.004 0.000 0.217 195 S C 0.860 175.452 174.600 -0.013 0.000 1.033 195 S CA 0.631 58.788 58.200 -0.071 0.000 1.017 195 S CB -1.255 61.922 63.200 -0.039 0.000 0.941 195 S HN 0.215 nan 8.310 nan 0.000 0.430 196 E N 1.911 122.134 120.200 0.038 0.000 2.324 196 E HA 0.289 4.637 4.350 -0.004 0.000 0.271 196 E C -0.145 176.535 176.600 0.134 0.000 1.028 196 E CA -0.144 56.302 56.400 0.076 0.000 0.890 196 E CB 0.716 30.466 29.700 0.084 0.000 1.004 196 E HN 0.283 nan 8.360 nan 0.000 0.431 197 T N 1.925 116.552 114.554 0.121 0.000 2.813 197 T HA 0.237 4.584 4.350 -0.004 0.000 0.297 197 T C -0.581 174.260 174.700 0.234 0.000 1.036 197 T CA -0.384 61.818 62.100 0.171 0.000 1.044 197 T CB 0.472 69.409 68.868 0.114 0.000 0.993 197 T HN 0.163 nan 8.240 nan 0.000 0.535 198 V N 3.562 123.653 119.914 0.295 0.000 2.610 198 V HA 0.451 4.569 4.120 -0.004 0.000 0.298 198 V C -0.498 175.788 176.094 0.320 0.000 1.067 198 V CA -0.778 61.694 62.300 0.287 0.000 0.894 198 V CB 2.185 34.131 31.823 0.205 0.000 1.015 198 V HN 1.070 nan 8.190 nan 0.000 0.432 199 T N 3.143 117.886 114.554 0.314 0.000 2.886 199 T HA 0.460 4.808 4.350 -0.004 0.000 0.292 199 T C -0.263 174.452 174.700 0.026 0.000 1.012 199 T CA -0.533 61.678 62.100 0.185 0.000 0.982 199 T CB 1.567 70.487 68.868 0.087 0.000 1.018 199 T HN 0.952 nan 8.240 nan 0.000 0.451 200 c N 2.929 121.319 118.600 -0.350 0.000 2.370 200 c HA 0.791 5.358 4.570 -0.004 0.000 0.354 200 c C -0.280 173.530 174.090 -0.467 0.000 1.218 200 c CA -1.010 54.765 56.329 -0.922 0.000 2.154 200 c CB -0.106 41.465 42.510 -1.565 0.000 2.391 200 c HN 0.829 nan 8.230 nan 0.000 0.540 201 N N 2.277 120.710 118.700 -0.446 0.000 2.399 201 N HA 0.522 5.259 4.740 -0.004 0.000 0.280 201 N C -1.479 173.874 175.510 -0.262 0.000 1.008 201 N CA -0.357 52.535 53.050 -0.262 0.000 0.894 201 N CB 1.971 40.354 38.487 -0.173 0.000 1.273 201 N HN 0.632 nan 8.380 nan 0.000 0.486 202 V N 0.938 120.728 119.914 -0.207 0.000 2.376 202 V HA 0.595 4.713 4.120 -0.004 0.000 0.287 202 V C -0.017 175.997 176.094 -0.133 0.000 1.015 202 V CA -0.887 61.300 62.300 -0.190 0.000 0.834 202 V CB 1.135 32.836 31.823 -0.205 0.000 1.001 202 V HN 0.816 nan 8.190 nan 0.000 0.428 203 A N 3.564 126.315 122.820 -0.115 0.000 2.290 203 A HA 0.639 4.957 4.320 -0.004 0.000 0.310 203 A C -0.303 177.252 177.584 -0.049 0.000 1.202 203 A CA -0.385 51.608 52.037 -0.074 0.000 0.837 203 A CB 0.350 19.307 19.000 -0.073 0.000 1.139 203 A HN 0.957 nan 8.150 nan 0.000 0.509 204 H N 4.924 123.913 119.070 -0.135 0.000 2.791 204 H HA 0.297 4.850 4.556 -0.004 0.000 0.272 204 H C -2.357 172.925 175.328 -0.076 0.000 1.188 204 H CA -1.791 54.174 56.048 -0.138 0.000 1.436 204 H CB 1.665 31.337 29.762 -0.151 0.000 1.467 204 H HN 0.394 nan 8.280 nan 0.000 0.500 205 P HA -0.074 nan 4.420 nan 0.000 0.218 205 P C 1.346 178.483 177.300 -0.272 0.000 1.149 205 P CA 1.269 64.230 63.100 -0.231 0.000 0.817 205 P CB 0.201 31.800 31.700 -0.168 0.000 0.785 206 A N 0.063 122.588 122.820 -0.491 0.000 2.070 206 A HA -0.107 4.211 4.320 -0.004 0.000 0.220 206 A C 2.011 179.518 177.584 -0.127 0.000 1.159 206 A CA 1.932 53.786 52.037 -0.304 0.000 0.656 206 A CB -1.159 17.658 19.000 -0.306 0.000 0.800 206 A HN 0.357 nan 8.150 nan 0.000 0.453 207 S N -2.055 113.592 115.700 -0.087 0.000 2.578 207 S HA 0.251 4.719 4.470 -0.004 0.000 0.231 207 S C 0.513 175.139 174.600 0.043 0.000 0.994 207 S CA 0.665 58.919 58.200 0.090 0.000 0.956 207 S CB -0.375 62.989 63.200 0.275 0.000 0.870 207 S HN 0.790 nan 8.310 nan 0.000 0.494 208 S N 1.622 117.312 115.700 -0.017 0.000 3.521 208 S HA -0.157 4.311 4.470 -0.004 0.000 0.362 208 S C 0.396 174.999 174.600 0.004 0.000 1.044 208 S CA 1.072 59.263 58.200 -0.016 0.000 1.091 208 S CB -2.786 60.408 63.200 -0.009 0.000 0.908 208 S HN 1.137 nan 8.310 nan 0.000 0.473 209 T N -1.601 112.969 114.554 0.026 0.000 2.823 209 T HA 0.699 5.047 4.350 -0.004 0.000 0.279 209 T C -0.772 173.929 174.700 0.002 0.000 0.998 209 T CA -0.909 61.205 62.100 0.024 0.000 0.994 209 T CB 2.270 71.165 68.868 0.046 0.000 0.960 209 T HN 0.368 nan 8.240 nan 0.000 0.448 210 K N 2.419 122.808 120.400 -0.019 0.000 2.578 210 K HA 0.589 4.907 4.320 -0.004 0.000 0.250 210 K C -0.902 175.669 176.600 -0.049 0.000 0.955 210 K CA -0.858 55.404 56.287 -0.041 0.000 0.825 210 K CB 1.600 34.074 32.500 -0.043 0.000 1.151 210 K HN 0.747 nan 8.250 nan 0.000 0.432 211 V N -0.331 119.541 119.914 -0.070 0.000 2.815 211 V HA 0.646 4.764 4.120 -0.004 0.000 0.314 211 V C -0.860 175.178 176.094 -0.093 0.000 1.064 211 V CA -0.751 61.505 62.300 -0.073 0.000 0.952 211 V CB 1.868 33.645 31.823 -0.076 0.000 1.020 211 V HN 0.668 nan 8.190 nan 0.000 0.439 212 D N 1.593 121.948 120.400 -0.074 0.000 2.228 212 D HA 0.718 5.356 4.640 -0.004 0.000 0.247 212 D C -0.777 175.482 176.300 -0.067 0.000 0.995 212 D CA -0.286 53.667 54.000 -0.079 0.000 0.903 212 D CB 2.020 42.792 40.800 -0.047 0.000 1.205 212 D HN 0.736 nan 8.370 nan 0.000 0.459 213 K N 1.064 121.419 120.400 -0.075 0.000 2.687 213 K HA 0.208 4.526 4.320 -0.004 0.000 0.249 213 K C -0.944 175.673 176.600 0.027 0.000 0.994 213 K CA -0.601 55.671 56.287 -0.025 0.000 0.913 213 K CB 1.153 33.631 32.500 -0.037 0.000 1.202 213 K HN 0.151 nan 8.250 nan 0.000 0.460 214 K N 4.477 124.919 120.400 0.070 0.000 2.326 214 K HA 0.247 4.565 4.320 -0.004 0.000 0.275 214 K C -0.399 176.312 176.600 0.185 0.000 1.018 214 K CA -0.414 55.950 56.287 0.129 0.000 0.962 214 K CB 0.524 33.090 32.500 0.109 0.000 0.953 214 K HN 0.482 nan 8.250 nan 0.000 0.475 215 I N 6.380 127.115 120.570 0.274 0.000 2.330 215 I HA 0.134 4.302 4.170 -0.004 0.000 0.286 215 I C -0.005 176.421 176.117 0.516 0.000 1.025 215 I CA -0.662 60.842 61.300 0.339 0.000 1.197 215 I CB 0.479 38.652 38.000 0.289 0.000 1.358 215 I HN 0.337 nan 8.210 nan 0.000 0.467 216 V N 5.312 125.455 119.914 0.383 0.000 2.815 216 V HA 0.737 4.855 4.120 -0.004 0.000 0.314 216 V C -2.558 173.708 176.094 0.287 0.000 1.064 216 V CA -2.355 60.109 62.300 0.273 0.000 0.952 216 V CB 1.504 33.392 31.823 0.110 0.000 1.020 216 V HN 0.427 nan 8.190 nan 0.000 0.439 217 P HA 0.242 nan 4.420 nan 0.000 0.267 217 P C -0.264 177.098 177.300 0.102 0.000 1.200 217 P CA -0.035 63.126 63.100 0.101 0.000 0.772 217 P CB 0.306 31.918 31.700 -0.147 0.000 0.855 218 R N 1.460 122.035 120.500 0.126 0.000 2.694 218 R HA 0.135 4.473 4.340 -0.004 0.000 0.268 218 R C 0.451 176.780 176.300 0.048 0.000 1.061 218 R CA 0.011 56.162 56.100 0.086 0.000 1.133 218 R CB 0.136 30.487 30.300 0.084 0.000 1.020 218 R HN 0.523 nan 8.270 nan 0.000 0.475 219 D N 0.000 120.423 120.400 0.038 0.000 6.856 219 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 219 D CA 0.000 54.013 54.000 0.022 0.000 0.868 219 D CB 0.000 40.812 40.800 0.021 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683