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 3or7_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 0.000 175.994 176.000 -0.010 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 2 V N 3.000 122.908 119.914 -0.010 0.000 2.421 2 V HA -0.023 4.097 4.120 0.000 0.000 0.271 2 V C 1.660 177.744 176.094 -0.017 0.000 1.031 2 V CA 0.444 62.741 62.300 -0.004 0.000 1.032 2 V CB 0.090 31.912 31.823 -0.002 0.000 1.009 2 V HN 0.698 nan 8.190 nan 0.000 0.477 3 Q N 3.534 123.328 119.800 -0.011 0.000 2.124 3 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 3 Q C -0.360 175.610 176.000 -0.050 0.000 0.977 3 Q CA 1.047 56.832 55.803 -0.030 0.000 0.850 3 Q CB 0.054 28.785 28.738 -0.012 0.000 0.901 3 Q HN 0.509 nan 8.270 nan 0.000 0.429 4 L N 1.124 122.323 121.223 -0.040 0.000 2.372 4 L HA 0.276 4.616 4.340 0.000 0.000 0.274 4 L C -0.834 176.010 176.870 -0.042 0.000 0.988 4 L CA 0.021 54.821 54.840 -0.066 0.000 0.833 4 L CB 1.914 43.916 42.059 -0.095 0.000 1.236 4 L HN -0.038 nan 8.230 nan 0.000 0.410 5 Q N 3.387 123.156 119.800 -0.053 0.000 2.278 5 Q HA 0.588 4.928 4.340 0.000 0.000 0.257 5 Q C -0.939 175.041 176.000 -0.033 0.000 0.928 5 Q CA -0.470 55.312 55.803 -0.034 0.000 0.932 5 Q CB 2.045 30.761 28.738 -0.036 0.000 1.221 5 Q HN 0.504 nan 8.270 nan 0.000 0.434 6 Q N 2.366 122.161 119.800 -0.008 0.000 2.356 6 Q HA 0.445 4.785 4.340 0.000 0.000 0.270 6 Q C -2.449 173.556 176.000 0.008 0.000 1.058 6 Q CA -2.192 53.617 55.803 0.010 0.000 0.802 6 Q CB 1.905 30.663 28.738 0.034 0.000 1.303 6 Q HN 0.389 nan 8.270 nan 0.000 0.444 7 P HA -0.020 nan 4.420 nan 0.000 0.266 7 P C 0.616 177.907 177.300 -0.014 0.000 1.195 7 P CA 0.182 63.279 63.100 -0.005 0.000 0.768 7 P CB 0.652 32.353 31.700 0.001 0.000 0.838 8 G N 1.563 110.342 108.800 -0.035 0.000 2.418 8 G HA2 0.143 4.103 3.960 0.000 0.000 0.217 8 G HA3 0.143 4.103 3.960 0.000 0.000 0.217 8 G C 0.364 175.227 174.900 -0.061 0.000 1.158 8 G CA 1.016 46.086 45.100 -0.050 0.000 0.771 8 G HN 0.803 nan 8.290 nan 0.000 0.545 9 A N -1.493 121.285 122.820 -0.070 0.000 2.602 9 A HA 0.733 5.053 4.320 0.000 0.000 0.290 9 A C -1.670 175.876 177.584 -0.064 0.000 1.114 9 A CA -0.607 51.385 52.037 -0.075 0.000 0.683 9 A CB 1.492 20.421 19.000 -0.119 0.000 1.281 9 A HN -0.013 nan 8.150 nan 0.000 0.416 10 E N 0.558 120.725 120.200 -0.055 0.000 2.334 10 E HA 0.299 4.649 4.350 0.000 0.000 0.280 10 E C -1.935 174.643 176.600 -0.038 0.000 0.899 10 E CA -0.432 55.941 56.400 -0.045 0.000 0.813 10 E CB 1.782 31.458 29.700 -0.040 0.000 1.318 10 E HN 0.556 nan 8.360 nan 0.000 0.399 11 L N 3.283 124.487 121.223 -0.032 0.000 2.276 11 L HA 0.456 4.796 4.340 0.000 0.000 0.286 11 L C -1.070 175.811 176.870 0.018 0.000 1.061 11 L CA -0.422 54.417 54.840 -0.002 0.000 0.807 11 L CB 1.206 43.279 42.059 0.023 0.000 1.177 11 L HN 0.244 nan 8.230 nan 0.000 0.429 12 V N 5.015 124.950 119.914 0.034 0.000 2.686 12 V HA 0.425 4.545 4.120 0.000 0.000 0.306 12 V C -0.234 175.890 176.094 0.050 0.000 1.065 12 V CA -1.077 61.239 62.300 0.028 0.000 0.894 12 V CB 1.837 33.660 31.823 0.001 0.000 1.004 12 V HN 0.666 nan 8.190 nan 0.000 0.424 13 K N 5.145 125.571 120.400 0.044 0.000 2.237 13 K HA 0.330 4.650 4.320 0.000 0.000 0.270 13 K C -2.420 174.200 176.600 0.034 0.000 1.015 13 K CA -1.471 54.844 56.287 0.047 0.000 0.949 13 K CB 0.730 33.252 32.500 0.036 0.000 0.976 13 K HN 0.421 nan 8.250 nan 0.000 0.472 14 P HA -0.095 nan 4.420 nan 0.000 0.262 14 P C 0.491 177.801 177.300 0.017 0.000 1.199 14 P CA 0.763 63.880 63.100 0.029 0.000 0.763 14 P CB 0.618 32.338 31.700 0.033 0.000 0.790 15 G N 1.946 110.752 108.800 0.010 0.000 2.232 15 G HA2 -0.109 3.851 3.960 0.000 0.000 0.226 15 G HA3 -0.109 3.851 3.960 0.000 0.000 0.226 15 G C 0.304 175.200 174.900 -0.006 0.000 0.996 15 G CA 0.082 45.183 45.100 0.002 0.000 0.626 15 G HN 0.869 nan 8.290 nan 0.000 0.509 16 A N -0.037 122.780 122.820 -0.005 0.000 2.242 16 A HA 0.926 5.246 4.320 0.000 0.000 0.304 16 A C 0.671 178.240 177.584 -0.026 0.000 1.100 16 A CA 0.837 52.865 52.037 -0.014 0.000 0.860 16 A CB 1.002 19.997 19.000 -0.007 0.000 1.168 16 A HN 1.926 nan 8.150 nan 0.000 0.503 17 S N -1.372 114.306 115.700 -0.037 0.000 2.600 17 S HA 0.762 5.232 4.470 0.000 0.000 0.300 17 S C -0.781 173.781 174.600 -0.063 0.000 1.087 17 S CA -0.479 57.687 58.200 -0.057 0.000 0.965 17 S CB 1.349 64.511 63.200 -0.063 0.000 1.089 17 S HN 1.837 nan 8.310 nan 0.000 0.496 18 V N 0.461 120.322 119.914 -0.089 0.000 3.078 18 V HA 0.731 4.851 4.120 0.000 0.000 0.311 18 V C -1.586 174.440 176.094 -0.113 0.000 1.138 18 V CA -0.870 61.376 62.300 -0.090 0.000 1.007 18 V CB 2.223 33.990 31.823 -0.095 0.000 1.045 18 V HN 1.094 nan 8.190 nan 0.000 0.432 19 K N 5.436 125.786 120.400 -0.083 0.000 2.527 19 K HA 0.545 4.865 4.320 0.000 0.000 0.240 19 K C -1.133 175.454 176.600 -0.021 0.000 0.989 19 K CA -0.558 55.688 56.287 -0.068 0.000 0.985 19 K CB 0.878 33.355 32.500 -0.039 0.000 1.221 19 K HN 0.708 nan 8.250 nan 0.000 0.458 20 L N 2.463 123.630 121.223 -0.093 0.000 2.436 20 L HA 0.281 4.621 4.340 0.000 0.000 0.265 20 L C 0.619 177.532 176.870 0.072 0.000 1.168 20 L CA -0.289 54.533 54.840 -0.031 0.000 0.815 20 L CB 1.221 43.227 42.059 -0.089 0.000 1.109 20 L HN 0.678 nan 8.230 nan 0.000 0.462 21 S N 0.097 115.870 115.700 0.122 0.000 2.715 21 S HA 0.655 5.125 4.470 0.000 0.000 0.307 21 S C -0.760 173.897 174.600 0.094 0.000 1.119 21 S CA -0.828 57.384 58.200 0.019 0.000 0.937 21 S CB 2.057 65.217 63.200 -0.067 0.000 1.150 21 S HN 0.741 nan 8.310 nan 0.000 0.521 22 c N 2.087 120.629 118.600 -0.097 0.000 3.226 22 c HA 0.435 5.005 4.570 0.000 0.000 0.365 22 c C -1.267 172.710 174.090 -0.188 0.000 1.027 22 c CA -0.695 55.561 56.329 -0.121 0.000 1.319 22 c CB -0.472 41.908 42.510 -0.217 0.000 1.718 22 c HN 0.841 nan 8.230 nan 0.000 0.554 23 K N 3.258 123.570 120.400 -0.146 0.000 2.379 23 K HA 0.518 4.838 4.320 0.000 0.000 0.284 23 K C 0.292 176.822 176.600 -0.117 0.000 1.044 23 K CA 0.277 56.485 56.287 -0.131 0.000 0.974 23 K CB 1.231 33.678 32.500 -0.088 0.000 0.962 23 K HN 0.818 nan 8.250 nan 0.000 0.474 24 A N 2.229 124.977 122.820 -0.120 0.000 2.317 24 A HA 0.573 4.893 4.320 0.000 0.000 0.327 24 A C 0.063 177.588 177.584 -0.098 0.000 1.178 24 A CA -0.507 51.462 52.037 -0.112 0.000 0.817 24 A CB 0.770 19.694 19.000 -0.126 0.000 1.189 24 A HN 0.757 nan 8.150 nan 0.000 0.489 25 S N 1.077 116.721 115.700 -0.093 0.000 2.740 25 S HA 0.957 5.427 4.470 0.000 0.000 0.300 25 S C 0.360 174.892 174.600 -0.113 0.000 1.147 25 S CA -0.004 58.137 58.200 -0.099 0.000 0.871 25 S CB 0.960 64.110 63.200 -0.083 0.000 1.173 25 S HN 2.741 nan 8.310 nan 0.000 0.510 26 G N -0.266 108.445 108.800 -0.148 0.000 2.725 26 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 26 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 26 G C -0.831 173.925 174.900 -0.241 0.000 1.357 26 G CA -0.484 44.500 45.100 -0.194 0.000 0.866 26 G HN 0.993 nan 8.290 nan 0.000 0.548 27 Y N 1.208 121.399 120.300 -0.183 0.000 2.702 27 Y HA 0.388 4.938 4.550 0.000 0.000 0.336 27 Y C 1.587 177.138 175.900 -0.582 0.000 1.235 27 Y CA 1.233 59.114 58.100 -0.365 0.000 1.492 27 Y CB 0.810 39.071 38.460 -0.333 0.000 1.308 27 Y HN 0.849 nan 8.280 nan 0.000 0.589 28 T N 0.790 114.996 114.554 -0.580 0.000 2.886 28 T HA 0.754 5.104 4.350 0.000 0.000 0.292 28 T C -1.135 173.159 174.700 -0.678 0.000 1.012 28 T CA -0.900 60.878 62.100 -0.538 0.000 0.982 28 T CB 1.143 69.870 68.868 -0.234 0.000 1.018 28 T HN 0.255 nan 8.240 nan 0.000 0.451 29 F N 0.204 120.172 119.950 0.031 0.000 2.603 29 F HA 0.609 5.136 4.527 0.000 0.000 0.317 29 F C 1.760 177.554 175.800 -0.010 0.000 1.066 29 F CA -1.486 56.524 58.000 0.017 0.000 0.941 29 F CB 1.688 40.700 39.000 0.019 0.000 1.291 29 F HN 0.674 nan 8.300 nan 0.000 0.472 30 T N -0.743 113.933 114.554 0.203 0.000 2.977 30 T HA -0.122 4.228 4.350 0.000 0.000 0.271 30 T C 1.515 176.243 174.700 0.047 0.000 1.105 30 T CA 1.967 64.117 62.100 0.083 0.000 1.116 30 T CB -0.333 68.580 68.868 0.075 0.000 0.878 30 T HN 0.560 nan 8.240 nan 0.000 0.509 31 S N -0.115 115.655 115.700 0.118 0.000 2.577 31 S HA 0.186 4.656 4.470 0.000 0.000 0.219 31 S C 0.016 174.715 174.600 0.165 0.000 0.962 31 S CA -0.675 57.605 58.200 0.133 0.000 0.921 31 S CB -0.032 63.258 63.200 0.151 0.000 0.789 31 S HN 0.345 nan 8.310 nan 0.000 0.497 32 D N 1.702 122.151 120.400 0.081 0.000 2.382 32 D HA 0.302 4.942 4.640 0.000 0.000 0.245 32 D C -1.046 175.201 176.300 -0.087 0.000 1.120 32 D CA 0.268 54.315 54.000 0.079 0.000 0.890 32 D CB 0.431 41.242 40.800 0.019 0.000 1.201 32 D HN 0.426 nan 8.370 nan 0.000 0.433 33 W N 1.477 122.787 121.300 0.017 0.000 2.739 33 W HA 0.463 5.123 4.660 0.000 0.000 0.331 33 W C -0.219 176.256 176.519 -0.073 0.000 1.049 33 W CA -0.639 56.692 57.345 -0.023 0.000 1.234 33 W CB 0.921 30.391 29.460 0.017 0.000 1.404 33 W HN 0.083 nan 8.180 nan 0.000 0.477 34 I N 4.813 125.386 120.570 0.006 0.000 2.307 34 I HA 0.202 4.372 4.170 0.000 0.000 0.289 34 I C 0.282 176.249 176.117 -0.249 0.000 1.021 34 I CA -0.716 60.493 61.300 -0.152 0.000 1.224 34 I CB 0.483 38.375 38.000 -0.180 0.000 1.376 34 I HN 0.347 nan 8.210 nan 0.000 0.470 35 H N 4.359 123.217 119.070 -0.354 0.000 2.496 35 H HA 0.330 4.886 4.556 0.000 0.000 0.342 35 H C -1.331 173.619 175.328 -0.631 0.000 1.170 35 H CA -0.303 55.555 56.048 -0.316 0.000 1.274 35 H CB 1.805 31.345 29.762 -0.369 0.000 1.538 35 H HN 0.469 nan 8.280 nan 0.000 0.542 36 W N 0.832 122.043 121.300 -0.149 0.000 2.702 36 W HA 0.459 5.119 4.660 0.000 0.000 0.331 36 W C -0.967 175.528 176.519 -0.041 0.000 1.049 36 W CA -0.501 56.793 57.345 -0.084 0.000 1.230 36 W CB 1.538 30.956 29.460 -0.069 0.000 1.408 36 W HN 0.130 nan 8.180 nan 0.000 0.492 37 V N 3.178 123.284 119.914 0.320 0.000 2.577 37 V HA 0.393 4.513 4.120 0.000 0.000 0.303 37 V C -0.328 175.969 176.094 0.338 0.000 1.042 37 V CA -1.544 60.973 62.300 0.361 0.000 0.872 37 V CB 1.637 33.773 31.823 0.522 0.000 0.998 37 V HN 0.442 nan 8.190 nan 0.000 0.423 38 K N 3.740 124.252 120.400 0.188 0.000 2.130 38 K HA 0.669 4.989 4.320 0.000 0.000 0.268 38 K C -0.752 175.864 176.600 0.026 0.000 0.983 38 K CA -0.529 55.705 56.287 -0.088 0.000 0.893 38 K CB 1.478 33.886 32.500 -0.154 0.000 1.066 38 K HN 0.795 nan 8.250 nan 0.000 0.450 39 Q N 4.254 124.018 119.800 -0.060 0.000 2.309 39 Q HA 0.240 4.580 4.340 0.000 0.000 0.254 39 Q C -1.377 174.599 176.000 -0.040 0.000 0.938 39 Q CA -0.694 55.138 55.803 0.048 0.000 0.789 39 Q CB 1.283 30.135 28.738 0.190 0.000 1.313 39 Q HN 0.580 nan 8.270 nan 0.000 0.438 40 R N 3.392 123.880 120.500 -0.019 0.000 2.531 40 R HA 0.399 4.739 4.340 0.000 0.000 0.273 40 R C -2.167 174.062 176.300 -0.118 0.000 1.070 40 R CA -1.731 54.318 56.100 -0.086 0.000 1.112 40 R CB 0.505 30.746 30.300 -0.098 0.000 1.049 40 R HN 0.517 nan 8.270 nan 0.000 0.508 41 P HA -0.114 nan 4.420 nan 0.000 0.261 41 P C 0.436 177.634 177.300 -0.170 0.000 1.183 41 P CA 0.871 63.908 63.100 -0.105 0.000 0.761 41 P CB 0.476 32.135 31.700 -0.070 0.000 0.785 42 G N 1.725 110.499 108.800 -0.044 0.000 2.184 42 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 42 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 42 G C 0.109 175.138 174.900 0.215 0.000 0.975 42 G CA 0.202 45.325 45.100 0.038 0.000 0.642 42 G HN 0.763 nan 8.290 nan 0.000 0.536 43 H N -0.656 118.434 119.070 0.034 0.000 2.858 43 H HA 0.581 5.137 4.556 0.000 0.000 0.318 43 H C 1.193 176.545 175.328 0.040 0.000 1.419 43 H CA -0.984 55.086 56.048 0.036 0.000 1.373 43 H CB 1.220 31.005 29.762 0.038 0.000 1.915 43 H HN 0.301 nan 8.280 nan 0.000 0.704 44 G N 0.003 108.911 108.800 0.180 0.000 2.553 44 G HA2 0.345 4.305 3.960 0.000 0.000 0.278 44 G HA3 0.345 4.305 3.960 0.000 0.000 0.278 44 G C -0.588 174.395 174.900 0.138 0.000 1.349 44 G CA -0.614 44.556 45.100 0.117 0.000 1.037 44 G HN 0.318 nan 8.290 nan 0.000 0.508 45 L N -0.246 121.060 121.223 0.138 0.000 2.307 45 L HA 0.472 4.812 4.340 0.000 0.000 0.282 45 L C 0.208 177.218 176.870 0.233 0.000 1.051 45 L CA -0.389 54.571 54.840 0.200 0.000 0.804 45 L CB 1.602 43.794 42.059 0.222 0.000 1.197 45 L HN 0.563 nan 8.230 nan 0.000 0.431 46 E N 2.069 122.423 120.200 0.257 0.000 2.199 46 E HA 0.159 4.509 4.350 0.000 0.000 0.265 46 E C -1.609 175.203 176.600 0.352 0.000 0.882 46 E CA -0.835 55.727 56.400 0.270 0.000 0.759 46 E CB 1.390 31.207 29.700 0.195 0.000 1.148 46 E HN 0.493 nan 8.360 nan 0.000 0.412 47 W N 7.146 128.579 121.300 0.222 0.000 2.368 47 W HA 0.122 4.782 4.660 0.000 0.000 0.316 47 W C 0.034 176.703 176.519 0.250 0.000 1.375 47 W CA -0.302 57.197 57.345 0.257 0.000 1.261 47 W CB 0.498 30.102 29.460 0.239 0.000 1.298 47 W HN 0.625 nan 8.180 nan 0.000 0.539 48 I N 4.442 124.806 120.570 -0.343 0.000 2.685 48 I HA 0.348 4.518 4.170 0.000 0.000 0.251 48 I C 1.357 177.071 176.117 -0.670 0.000 1.102 48 I CA 1.204 62.344 61.300 -0.266 0.000 1.442 48 I CB -1.278 36.726 38.000 0.006 0.000 1.194 48 I HN 0.543 nan 8.210 nan 0.000 0.448 49 G N 0.620 108.732 108.800 -1.147 0.000 2.490 49 G HA2 0.504 4.464 3.960 0.000 0.000 0.308 49 G HA3 0.504 4.464 3.960 0.000 0.000 0.308 49 G C -1.555 172.948 174.900 -0.663 0.000 1.286 49 G CA -0.258 44.156 45.100 -1.143 0.000 0.825 49 G HN 0.255 nan 8.290 nan 0.000 0.479 50 E N -1.724 118.312 120.200 -0.273 0.000 2.416 50 E HA 0.712 5.062 4.350 0.000 0.000 0.280 50 E C -1.889 174.742 176.600 0.052 0.000 1.055 50 E CA -0.989 55.369 56.400 -0.070 0.000 0.825 50 E CB 2.389 32.072 29.700 -0.029 0.000 1.312 50 E HN 1.008 nan 8.360 nan 0.000 0.452 51 I N 1.104 121.755 120.570 0.136 0.000 2.842 51 I HA 0.448 4.618 4.170 0.000 0.000 0.297 51 I C -1.856 174.124 176.117 -0.228 0.000 1.380 51 I CA -1.048 60.274 61.300 0.038 0.000 1.018 51 I CB 2.044 40.053 38.000 0.015 0.000 1.311 51 I HN 0.783 nan 8.210 nan 0.000 0.439 52 I N 8.795 128.978 120.570 -0.644 0.000 2.359 52 I HA 0.438 4.608 4.170 0.000 0.000 0.284 52 I C -2.012 173.848 176.117 -0.429 0.000 1.018 52 I CA -2.298 58.399 61.300 -1.004 0.000 1.173 52 I CB 1.799 38.678 38.000 -1.868 0.000 1.326 52 I HN 0.450 nan 8.210 nan 0.000 0.462 53 P HA -0.222 nan 4.420 nan 0.000 0.216 53 P C 1.745 178.980 177.300 -0.108 0.000 1.157 53 P CA 1.921 64.936 63.100 -0.141 0.000 0.880 53 P CB 0.148 31.780 31.700 -0.114 0.000 0.791 54 S N -2.285 113.346 115.700 -0.115 0.000 2.387 54 S HA -0.254 4.216 4.470 0.000 0.000 0.230 54 S C 2.057 176.663 174.600 0.009 0.000 1.035 54 S CA 1.425 59.599 58.200 -0.043 0.000 1.014 54 S CB -1.528 61.656 63.200 -0.026 0.000 0.836 54 S HN 0.165 nan 8.310 nan 0.000 0.466 55 Y N 1.442 121.653 120.300 -0.149 0.000 2.522 55 Y HA 0.420 4.970 4.550 0.000 0.000 0.277 55 Y C 1.835 177.683 175.900 -0.086 0.000 1.104 55 Y CA 0.472 58.512 58.100 -0.101 0.000 1.260 55 Y CB 0.419 38.820 38.460 -0.099 0.000 1.151 55 Y HN 0.440 nan 8.280 nan 0.000 0.539 56 G N 1.050 109.836 108.800 -0.024 0.000 2.176 56 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 56 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 56 G C 0.415 175.332 174.900 0.028 0.000 0.986 56 G CA 0.129 45.201 45.100 -0.047 0.000 0.643 56 G HN 0.412 nan 8.290 nan 0.000 0.522 57 R N 0.569 121.147 120.500 0.129 0.000 2.500 57 R HA 0.732 5.072 4.340 0.000 0.000 0.275 57 R C 0.061 176.434 176.300 0.121 0.000 1.051 57 R CA 0.363 56.570 56.100 0.177 0.000 1.088 57 R CB 0.858 31.338 30.300 0.300 0.000 1.063 57 R HN 0.819 nan 8.270 nan 0.000 0.511 58 A N 3.317 126.220 122.820 0.140 0.000 2.475 58 A HA 0.529 4.849 4.320 0.000 0.000 0.301 58 A C -1.542 176.055 177.584 0.022 0.000 1.059 58 A CA -1.004 51.065 52.037 0.052 0.000 0.710 58 A CB 1.717 20.665 19.000 -0.088 0.000 1.288 58 A HN 0.811 nan 8.150 nan 0.000 0.408 59 N N -0.316 118.334 118.700 -0.083 0.000 2.312 59 N HA 0.725 5.465 4.740 0.000 0.000 0.296 59 N C -1.690 173.658 175.510 -0.270 0.000 1.193 59 N CA -0.061 53.007 53.050 0.030 0.000 0.773 59 N CB 1.502 40.125 38.487 0.227 0.000 1.435 59 N HN 0.578 nan 8.380 nan 0.000 0.484 60 Y N -0.760 119.645 120.300 0.174 0.000 2.605 60 Y HA 0.322 4.872 4.550 0.000 0.000 0.343 60 Y C 0.453 176.486 175.900 0.222 0.000 1.036 60 Y CA -1.097 57.049 58.100 0.076 0.000 1.065 60 Y CB 0.928 39.403 38.460 0.026 0.000 1.288 60 Y HN 0.371 nan 8.280 nan 0.000 0.481 61 N N 1.531 120.428 118.700 0.328 0.000 2.452 61 N HA 0.009 4.749 4.740 0.000 0.000 0.266 61 N C 0.138 175.809 175.510 0.269 0.000 1.175 61 N CA 0.404 53.688 53.050 0.390 0.000 0.945 61 N CB 0.651 39.333 38.487 0.325 0.000 1.063 61 N HN 0.792 nan 8.380 nan 0.000 0.472 62 E N 2.095 122.439 120.200 0.240 0.000 2.478 62 E HA -0.080 4.270 4.350 0.000 0.000 0.194 62 E C 0.555 177.232 176.600 0.128 0.000 1.045 62 E CA 0.301 56.798 56.400 0.161 0.000 0.868 62 E CB 0.383 30.166 29.700 0.139 0.000 0.885 62 E HN 0.379 nan 8.360 nan 0.000 0.505 63 K N 1.282 121.768 120.400 0.145 0.000 2.404 63 K HA 0.100 4.420 4.320 0.000 0.000 0.194 63 K C 0.479 177.143 176.600 0.106 0.000 1.023 63 K CA 0.072 56.428 56.287 0.116 0.000 1.094 63 K CB 0.136 32.709 32.500 0.122 0.000 0.841 63 K HN 0.191 nan 8.250 nan 0.000 0.523 64 I N -2.602 118.036 120.570 0.113 0.000 3.145 64 I HA 0.448 4.618 4.170 0.000 0.000 0.313 64 I C -1.353 174.808 176.117 0.074 0.000 1.122 64 I CA -1.521 59.837 61.300 0.096 0.000 0.987 64 I CB 1.677 39.745 38.000 0.113 0.000 1.236 64 I HN -0.312 nan 8.210 nan 0.000 0.453 65 Q N 2.419 122.254 119.800 0.059 0.000 2.286 65 Q HA 0.212 4.552 4.340 0.000 0.000 0.267 65 Q C -0.518 175.495 176.000 0.022 0.000 1.028 65 Q CA 0.034 55.858 55.803 0.035 0.000 0.901 65 Q CB 0.472 29.230 28.738 0.032 0.000 1.183 65 Q HN 0.406 nan 8.270 nan 0.000 0.392 66 K N 2.966 123.358 120.400 -0.012 0.000 2.382 66 K HA -0.033 4.287 4.320 0.000 0.000 0.286 66 K C 0.045 176.604 176.600 -0.069 0.000 1.062 66 K CA 0.175 56.423 56.287 -0.064 0.000 1.000 66 K CB 0.386 32.791 32.500 -0.158 0.000 0.954 66 K HN 0.392 nan 8.250 nan 0.000 0.470 67 K N 1.879 122.251 120.400 -0.047 0.000 2.425 67 K HA 0.167 4.487 4.320 0.000 0.000 0.201 67 K C 0.021 176.570 176.600 -0.085 0.000 1.128 67 K CA 0.036 56.292 56.287 -0.051 0.000 1.000 67 K CB 1.280 33.773 32.500 -0.010 0.000 0.961 67 K HN 0.594 nan 8.250 nan 0.000 0.555 68 A N 0.886 123.659 122.820 -0.077 0.000 2.281 68 A HA 0.707 5.027 4.320 0.000 0.000 0.329 68 A C -0.595 176.959 177.584 -0.050 0.000 1.122 68 A CA -0.178 51.808 52.037 -0.085 0.000 0.850 68 A CB 1.049 20.008 19.000 -0.068 0.000 1.207 68 A HN -0.002 nan 8.150 nan 0.000 0.495 69 T N 1.604 116.141 114.554 -0.028 0.000 3.143 69 T HA 0.450 4.800 4.350 0.000 0.000 0.312 69 T C -0.850 173.867 174.700 0.028 0.000 0.986 69 T CA -0.198 61.933 62.100 0.052 0.000 1.024 69 T CB 0.444 69.288 68.868 -0.040 0.000 1.030 69 T HN 0.482 nan 8.240 nan 0.000 0.448 70 L N 3.747 125.044 121.223 0.123 0.000 2.307 70 L HA 0.791 5.131 4.340 0.000 0.000 0.282 70 L C 0.785 177.697 176.870 0.070 0.000 1.051 70 L CA -0.694 54.152 54.840 0.011 0.000 0.804 70 L CB 1.533 43.568 42.059 -0.039 0.000 1.197 70 L HN 0.762 nan 8.230 nan 0.000 0.431 71 T N -0.373 114.245 114.554 0.107 0.000 2.838 71 T HA 0.900 5.250 4.350 0.000 0.000 0.292 71 T C -0.850 173.987 174.700 0.228 0.000 1.113 71 T CA -0.825 61.350 62.100 0.125 0.000 1.008 71 T CB 2.368 71.278 68.868 0.068 0.000 1.259 71 T HN 0.752 nan 8.240 nan 0.000 0.520 72 A N 0.499 123.432 122.820 0.188 0.000 2.549 72 A HA 0.695 5.015 4.320 0.000 0.000 0.297 72 A C -1.624 176.070 177.584 0.183 0.000 1.061 72 A CA -0.693 51.464 52.037 0.198 0.000 0.690 72 A CB 1.823 20.864 19.000 0.069 0.000 1.287 72 A HN 0.891 nan 8.150 nan 0.000 0.402 73 D N 1.653 122.190 120.400 0.229 0.000 2.464 73 D HA 0.248 4.888 4.640 0.000 0.000 0.243 73 D C 0.568 176.912 176.300 0.074 0.000 1.104 73 D CA -0.386 53.715 54.000 0.169 0.000 0.883 73 D CB 1.563 42.541 40.800 0.295 0.000 1.050 73 D HN 0.457 nan 8.370 nan 0.000 0.524 74 K N 1.628 122.046 120.400 0.030 0.000 2.103 74 K HA -0.161 4.159 4.320 0.000 0.000 0.207 74 K C 1.833 178.433 176.600 -0.000 0.000 1.048 74 K CA 1.931 58.219 56.287 0.001 0.000 0.930 74 K CB -0.074 32.419 32.500 -0.011 0.000 0.716 74 K HN 0.350 nan 8.250 nan 0.000 0.444 75 S N -0.754 114.952 115.700 0.010 0.000 2.368 75 S HA -0.127 4.343 4.470 0.000 0.000 0.224 75 S C 1.868 176.471 174.600 0.006 0.000 1.029 75 S CA 1.304 59.507 58.200 0.005 0.000 0.988 75 S CB -0.584 62.621 63.200 0.008 0.000 0.838 75 S HN 0.365 nan 8.310 nan 0.000 0.462 76 S N 0.101 115.815 115.700 0.024 0.000 2.556 76 S HA 0.332 4.802 4.470 0.000 0.000 0.216 76 S C 0.528 175.123 174.600 -0.009 0.000 0.970 76 S CA 0.183 58.395 58.200 0.019 0.000 0.912 76 S CB -0.428 62.807 63.200 0.058 0.000 0.790 76 S HN 0.488 nan 8.310 nan 0.000 0.504 77 S N 1.061 116.751 115.700 -0.018 0.000 3.631 77 S HA -0.125 4.345 4.470 0.000 0.000 0.366 77 S C -0.071 174.476 174.600 -0.088 0.000 0.993 77 S CA 0.968 59.137 58.200 -0.052 0.000 1.167 77 S CB -2.223 60.936 63.200 -0.067 0.000 0.909 77 S HN 0.784 nan 8.310 nan 0.000 0.478 78 T N 1.326 115.824 114.554 -0.094 0.000 2.861 78 T HA 0.723 5.073 4.350 0.000 0.000 0.287 78 T C -0.003 174.454 174.700 -0.405 0.000 1.003 78 T CA 0.004 61.933 62.100 -0.286 0.000 0.977 78 T CB 1.927 70.564 68.868 -0.385 0.000 0.996 78 T HN 0.549 nan 8.240 nan 0.000 0.448 79 A N 2.832 125.395 122.820 -0.428 0.000 2.317 79 A HA 0.882 5.202 4.320 0.000 0.000 0.327 79 A C -1.143 176.273 177.584 -0.281 0.000 1.178 79 A CA -0.606 51.329 52.037 -0.169 0.000 0.817 79 A CB 0.333 19.376 19.000 0.071 0.000 1.189 79 A HN 0.686 nan 8.150 nan 0.000 0.489 80 F N 0.693 120.742 119.950 0.165 0.000 2.546 80 F HA 0.683 5.210 4.527 0.000 0.000 0.320 80 F C 0.058 175.696 175.800 -0.271 0.000 1.076 80 F CA -0.691 57.309 58.000 0.001 0.000 0.928 80 F CB 2.328 41.303 39.000 -0.042 0.000 1.189 80 F HN 0.513 nan 8.300 nan 0.000 0.465 81 M N 2.995 122.348 119.600 -0.412 0.000 2.093 81 M HA 0.394 4.874 4.480 0.000 0.000 0.297 81 M C -1.389 174.668 176.300 -0.405 0.000 0.938 81 M CA -0.765 54.108 55.300 -0.711 0.000 0.920 81 M CB 1.400 33.041 32.600 -1.599 0.000 1.517 81 M HN 0.700 nan 8.290 nan 0.000 0.427 82 Q N 4.670 124.318 119.800 -0.253 0.000 2.314 82 Q HA 0.514 4.854 4.340 0.000 0.000 0.257 82 Q C -1.882 173.998 176.000 -0.199 0.000 0.975 82 Q CA 0.098 55.788 55.803 -0.187 0.000 0.933 82 Q CB 0.755 29.417 28.738 -0.127 0.000 1.195 82 Q HN 0.810 nan 8.270 nan 0.000 0.426 83 L N 3.158 124.255 121.223 -0.212 0.000 2.307 83 L HA 0.621 4.961 4.340 0.000 0.000 0.284 83 L C -0.143 176.649 176.870 -0.130 0.000 1.023 83 L CA -0.695 54.029 54.840 -0.194 0.000 0.810 83 L CB 1.599 43.491 42.059 -0.279 0.000 1.231 83 L HN 0.757 nan 8.230 nan 0.000 0.423 84 S N 0.073 115.715 115.700 -0.097 0.000 2.638 84 S HA 0.489 4.959 4.470 0.000 0.000 0.302 84 S C 0.061 174.633 174.600 -0.048 0.000 1.096 84 S CA -0.750 57.408 58.200 -0.070 0.000 0.953 84 S CB 1.769 64.928 63.200 -0.068 0.000 1.107 84 S HN 0.545 nan 8.310 nan 0.000 0.503 85 S N 0.532 116.210 115.700 -0.035 0.000 3.378 85 S HA -0.127 4.343 4.470 0.000 0.000 0.365 85 S C 0.168 174.762 174.600 -0.010 0.000 0.951 85 S CA 0.362 58.550 58.200 -0.020 0.000 1.274 85 S CB -1.948 61.240 63.200 -0.019 0.000 0.915 85 S HN 0.590 nan 8.310 nan 0.000 0.513 86 L N 1.077 122.294 121.223 -0.009 0.000 2.439 86 L HA 0.581 4.921 4.340 0.000 0.000 0.261 86 L C 1.085 177.970 176.870 0.024 0.000 1.153 86 L CA -0.286 54.559 54.840 0.008 0.000 0.808 86 L CB 0.804 42.865 42.059 0.002 0.000 1.126 86 L HN 0.535 nan 8.230 nan 0.000 0.460 87 T N -3.920 110.658 114.554 0.040 0.000 2.812 87 T HA 0.195 4.545 4.350 0.000 0.000 0.294 87 T C 0.827 175.564 174.700 0.061 0.000 1.159 87 T CA -0.128 61.999 62.100 0.045 0.000 1.008 87 T CB 1.427 70.319 68.868 0.040 0.000 1.289 87 T HN 0.605 nan 8.240 nan 0.000 0.514 88 S N 0.226 115.963 115.700 0.062 0.000 2.407 88 S HA -0.204 4.266 4.470 0.000 0.000 0.235 88 S C 1.450 176.094 174.600 0.073 0.000 1.036 88 S CA 1.348 59.591 58.200 0.072 0.000 1.013 88 S CB -0.837 62.403 63.200 0.066 0.000 0.820 88 S HN 0.724 nan 8.310 nan 0.000 0.476 89 E N 1.713 121.954 120.200 0.068 0.000 2.267 89 E HA -0.097 4.253 4.350 0.000 0.000 0.197 89 E C 0.837 177.491 176.600 0.091 0.000 0.998 89 E CA 0.982 57.425 56.400 0.073 0.000 0.830 89 E CB -0.411 29.329 29.700 0.067 0.000 0.751 89 E HN 0.723 nan 8.360 nan 0.000 0.491 90 D N 0.240 120.704 120.400 0.107 0.000 2.349 90 D HA 0.039 4.679 4.640 0.000 0.000 0.214 90 D C -0.153 176.273 176.300 0.211 0.000 1.063 90 D CA 0.089 54.190 54.000 0.168 0.000 0.847 90 D CB 0.312 41.198 40.800 0.144 0.000 0.933 90 D HN -0.143 nan 8.370 nan 0.000 0.513 91 S N 0.927 116.708 115.700 0.135 0.000 2.465 91 S HA 0.515 4.985 4.470 0.000 0.000 0.280 91 S C 0.283 174.926 174.600 0.071 0.000 1.232 91 S CA -0.319 57.954 58.200 0.120 0.000 1.066 91 S CB 1.007 64.260 63.200 0.089 0.000 0.929 91 S HN 0.373 nan 8.310 nan 0.000 0.494 92 A N 3.245 126.108 122.820 0.072 0.000 2.456 92 A HA 0.592 4.912 4.320 0.000 0.000 0.294 92 A C -1.318 176.189 177.584 -0.127 0.000 1.057 92 A CA -0.733 51.247 52.037 -0.094 0.000 0.623 92 A CB 0.451 19.304 19.000 -0.244 0.000 1.338 92 A HN 0.481 nan 8.150 nan 0.000 0.464 93 V N 0.641 120.417 119.914 -0.230 0.000 2.465 93 V HA 0.443 4.563 4.120 0.000 0.000 0.279 93 V C -1.182 174.684 176.094 -0.380 0.000 1.045 93 V CA 0.150 62.296 62.300 -0.257 0.000 0.938 93 V CB 0.638 32.254 31.823 -0.345 0.000 0.986 93 V HN 0.635 nan 8.190 nan 0.000 0.467 94 Y N 4.319 124.539 120.300 -0.132 0.000 2.388 94 Y HA 0.525 5.075 4.550 0.000 0.000 0.328 94 Y C -0.332 175.606 175.900 0.063 0.000 0.963 94 Y CA -0.554 57.578 58.100 0.054 0.000 1.240 94 Y CB 0.992 39.533 38.460 0.135 0.000 1.118 94 Y HN 0.529 nan 8.280 nan 0.000 0.484 95 Y N 2.114 122.597 120.300 0.305 0.000 2.310 95 Y HA 0.470 5.020 4.550 0.000 0.000 0.326 95 Y C 0.596 176.494 175.900 -0.003 0.000 1.151 95 Y CA -1.180 57.052 58.100 0.221 0.000 1.195 95 Y CB 0.972 39.667 38.460 0.392 0.000 1.210 95 Y HN 0.645 nan 8.280 nan 0.000 0.483 96 c N 0.892 119.421 118.600 -0.118 0.000 2.435 96 c HA 1.020 5.590 4.570 0.000 0.000 0.333 96 c C -0.127 173.625 174.090 -0.564 0.000 1.202 96 c CA -0.787 55.090 56.329 -0.754 0.000 1.830 96 c CB 0.291 42.071 42.510 -1.216 0.000 2.326 96 c HN 1.020 nan 8.230 nan 0.000 0.507 97 A N 2.636 124.989 122.820 -0.777 0.000 2.556 97 A HA 0.907 5.227 4.320 0.000 0.000 0.294 97 A C -0.896 176.342 177.584 -0.576 0.000 1.091 97 A CA -0.721 50.809 52.037 -0.845 0.000 0.704 97 A CB 1.414 19.413 19.000 -1.667 0.000 1.300 97 A HN 1.087 nan 8.150 nan 0.000 0.406 98 R N 1.197 121.458 120.500 -0.398 0.000 2.437 98 R HA 0.492 4.832 4.340 0.000 0.000 0.310 98 R C -1.099 175.174 176.300 -0.045 0.000 0.955 98 R CA -0.213 55.786 56.100 -0.167 0.000 0.851 98 R CB 1.269 31.503 30.300 -0.109 0.000 1.161 98 R HN 0.847 nan 8.270 nan 0.000 0.446 99 E N 4.371 124.632 120.200 0.103 0.000 2.187 99 E HA 0.221 4.571 4.350 0.000 0.000 0.268 99 E C -0.324 176.347 176.600 0.117 0.000 0.896 99 E CA -0.750 55.727 56.400 0.128 0.000 0.766 99 E CB 1.090 30.969 29.700 0.299 0.000 1.142 99 E HN 0.534 nan 8.360 nan 0.000 0.408 100 R N 2.543 123.030 120.500 -0.021 0.000 2.535 100 R HA 0.100 4.440 4.340 0.000 0.000 0.233 100 R C 0.877 177.223 176.300 0.077 0.000 1.202 100 R CA 0.638 56.775 56.100 0.062 0.000 1.205 100 R CB -0.644 29.672 30.300 0.027 0.000 1.153 100 R HN 0.843 nan 8.270 nan 0.000 0.512 101 G N 2.223 111.102 108.800 0.132 0.000 2.179 101 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 101 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 101 G C -0.042 174.834 174.900 -0.040 0.000 1.010 101 G CA 0.680 45.846 45.100 0.110 0.000 0.736 101 G HN 0.510 nan 8.290 nan 0.000 0.513 102 D N -1.657 118.658 120.400 -0.142 0.000 2.501 102 D HA 0.433 5.073 4.640 0.000 0.000 0.224 102 D C 1.685 177.902 176.300 -0.138 0.000 1.202 102 D CA 0.300 54.220 54.000 -0.134 0.000 0.829 102 D CB -0.253 40.480 40.800 -0.112 0.000 1.023 102 D HN 1.384 nan 8.370 nan 0.000 0.499 103 G N 0.097 108.783 108.800 -0.190 0.000 2.217 103 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 103 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 103 G C 0.027 174.797 174.900 -0.217 0.000 0.990 103 G CA 0.395 45.385 45.100 -0.183 0.000 0.627 103 G HN 0.577 nan 8.290 nan 0.000 0.522 104 Y N -1.032 119.173 120.300 -0.158 0.000 2.509 104 Y HA 0.766 5.316 4.550 0.000 0.000 0.341 104 Y C -0.046 175.854 175.900 -0.001 0.000 1.038 104 Y CA -2.922 55.056 58.100 -0.203 0.000 1.089 104 Y CB 0.976 39.380 38.460 -0.093 0.000 1.241 104 Y HN 0.012 nan 8.280 nan 0.000 0.468 105 F N 2.282 122.291 119.950 0.100 0.000 2.451 105 F HA 0.429 4.956 4.527 0.000 0.000 0.356 105 F C 1.238 177.131 175.800 0.155 0.000 1.178 105 F CA -0.594 57.367 58.000 -0.064 0.000 1.210 105 F CB 0.885 39.709 39.000 -0.294 0.000 1.504 105 F HN 0.935 nan 8.300 nan 0.000 0.598 106 A N 2.710 125.738 122.820 0.347 0.000 1.933 106 A HA -0.039 4.281 4.320 0.000 0.000 0.218 106 A C 0.697 178.438 177.584 0.262 0.000 1.175 106 A CA 1.168 53.419 52.037 0.357 0.000 0.628 106 A CB 0.028 19.208 19.000 0.301 0.000 0.814 106 A HN 0.439 nan 8.150 nan 0.000 0.444 107 V N -1.898 118.104 119.914 0.146 0.000 2.888 107 V HA 0.598 4.718 4.120 0.000 0.000 0.309 107 V C -2.178 173.927 176.094 0.019 0.000 1.114 107 V CA -1.059 61.333 62.300 0.152 0.000 0.940 107 V CB 1.729 33.604 31.823 0.086 0.000 1.021 107 V HN 0.446 nan 8.190 nan 0.000 0.426 108 W N 3.266 124.549 121.300 -0.028 0.000 2.689 108 W HA 0.799 5.459 4.660 0.000 0.000 0.340 108 W C 0.634 177.134 176.519 -0.031 0.000 1.060 108 W CA -0.244 57.060 57.345 -0.068 0.000 1.218 108 W CB 1.821 31.213 29.460 -0.113 0.000 1.410 108 W HN 0.867 nan 8.180 nan 0.000 0.528 109 G N 0.309 109.234 108.800 0.208 0.000 2.580 109 G HA2 0.436 4.396 3.960 0.000 0.000 0.278 109 G HA3 0.436 4.396 3.960 0.000 0.000 0.278 109 G C 0.716 175.781 174.900 0.274 0.000 1.212 109 G CA -0.101 45.090 45.100 0.151 0.000 0.939 109 G HN 0.721 nan 8.290 nan 0.000 0.513 110 A N -0.851 122.077 122.820 0.180 0.000 2.067 110 A HA 0.475 4.795 4.320 0.000 0.000 0.219 110 A C 1.564 179.274 177.584 0.210 0.000 1.158 110 A CA 1.681 53.831 52.037 0.188 0.000 0.661 110 A CB -0.905 18.147 19.000 0.086 0.000 0.801 110 A HN 2.597 nan 8.150 nan 0.000 0.452 111 G N -2.555 106.324 108.800 0.132 0.000 2.712 111 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 111 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 111 G C -0.468 174.372 174.900 -0.101 0.000 1.181 111 G CA -0.360 44.654 45.100 -0.145 0.000 0.762 111 G HN 0.662 nan 8.290 nan 0.000 0.641 112 T N 2.281 116.798 114.554 -0.062 0.000 2.842 112 T HA 0.564 4.914 4.350 0.000 0.000 0.308 112 T C 0.502 175.208 174.700 0.010 0.000 1.041 112 T CA -0.116 61.985 62.100 0.002 0.000 0.964 112 T CB 1.210 70.121 68.868 0.072 0.000 0.972 112 T HN 0.764 nan 8.240 nan 0.000 0.460 113 T N 3.794 118.327 114.554 -0.036 0.000 2.751 113 T HA 0.274 4.624 4.350 0.000 0.000 0.290 113 T C 0.382 175.091 174.700 0.014 0.000 0.919 113 T CA -0.281 61.803 62.100 -0.026 0.000 1.136 113 T CB 0.061 68.889 68.868 -0.068 0.000 0.875 113 T HN 0.302 nan 8.240 nan 0.000 0.532 114 V N 4.807 124.778 119.914 0.096 0.000 2.394 114 V HA 0.400 4.520 4.120 0.000 0.000 0.282 114 V C 0.524 176.660 176.094 0.070 0.000 1.031 114 V CA -0.664 61.686 62.300 0.084 0.000 0.881 114 V CB 1.666 33.566 31.823 0.128 0.000 0.982 114 V HN 0.867 nan 8.190 nan 0.000 0.451 115 T N 4.301 118.868 114.554 0.021 0.000 2.797 115 T HA 0.507 4.857 4.350 0.000 0.000 0.279 115 T C -0.338 174.400 174.700 0.065 0.000 0.991 115 T CA -0.377 61.741 62.100 0.030 0.000 0.979 115 T CB 1.693 70.527 68.868 -0.058 0.000 0.943 115 T HN 0.327 nan 8.240 nan 0.000 0.444 116 V N 3.326 123.299 119.914 0.097 0.000 2.277 116 V HA 0.672 4.792 4.120 0.000 0.000 0.269 116 V C 0.058 176.234 176.094 0.135 0.000 1.036 116 V CA -0.325 62.034 62.300 0.099 0.000 0.821 116 V CB 0.661 32.533 31.823 0.081 0.000 1.052 116 V HN 0.923 nan 8.190 nan 0.000 0.462 117 S N 2.754 118.555 115.700 0.168 0.000 2.570 117 S HA 0.440 4.910 4.470 0.000 0.000 0.270 117 S C 0.765 175.456 174.600 0.151 0.000 1.149 117 S CA -0.185 58.133 58.200 0.195 0.000 0.837 117 S CB 2.406 65.837 63.200 0.385 0.000 1.124 117 S HN 0.464 nan 8.310 nan 0.000 0.465 118 S N 1.461 117.212 115.700 0.085 0.000 2.470 118 S HA 0.308 4.778 4.470 0.000 0.000 0.225 118 S C 1.072 175.693 174.600 0.034 0.000 1.006 118 S CA 0.443 58.673 58.200 0.050 0.000 0.934 118 S CB -0.366 62.844 63.200 0.016 0.000 0.778 118 S HN 0.991 nan 8.310 nan 0.000 0.517 119 A N 3.083 125.897 122.820 -0.009 0.000 2.521 119 A HA 0.258 4.578 4.320 0.000 0.000 0.237 119 A C 0.650 178.261 177.584 0.046 0.000 1.087 119 A CA 0.012 51.966 52.037 -0.138 0.000 0.777 119 A CB 0.126 18.735 19.000 -0.652 0.000 1.035 119 A HN 0.321 nan 8.150 nan 0.000 0.510 120 K N 0.986 121.398 120.400 0.020 0.000 2.123 120 K HA 0.437 4.757 4.320 0.000 0.000 0.259 120 K C -0.431 176.329 176.600 0.265 0.000 0.960 120 K CA -0.346 56.018 56.287 0.128 0.000 0.872 120 K CB 0.183 32.722 32.500 0.066 0.000 1.079 120 K HN 0.496 nan 8.250 nan 0.000 0.440 121 T N 1.682 116.395 114.554 0.265 0.000 2.937 121 T HA 0.160 4.510 4.350 0.000 0.000 0.316 121 T C -0.395 174.472 174.700 0.277 0.000 1.079 121 T CA 0.361 62.644 62.100 0.304 0.000 1.131 121 T CB 0.164 69.136 68.868 0.173 0.000 1.000 121 T HN 0.615 nan 8.240 nan 0.000 0.549 122 T N 4.662 119.429 114.554 0.356 0.000 3.395 122 T HA 0.362 4.712 4.350 0.000 0.000 0.330 122 T C -2.746 172.114 174.700 0.267 0.000 1.076 122 T CA -0.914 61.343 62.100 0.262 0.000 1.070 122 T CB 1.964 70.959 68.868 0.212 0.000 1.119 122 T HN 0.349 nan 8.240 nan 0.000 0.462 123 P HA 0.302 nan 4.420 nan 0.000 0.272 123 P C -2.749 174.555 177.300 0.006 0.000 1.230 123 P CA -1.370 61.809 63.100 0.131 0.000 0.788 123 P CB -0.052 31.719 31.700 0.119 0.000 0.949 124 P HA 0.177 nan 4.420 nan 0.000 0.284 124 P C -0.692 176.548 177.300 -0.099 0.000 1.258 124 P CA -0.361 62.703 63.100 -0.060 0.000 0.824 124 P CB 0.807 32.402 31.700 -0.175 0.000 1.038 125 S N 0.826 116.439 115.700 -0.144 0.000 2.433 125 S HA 0.330 4.800 4.470 0.000 0.000 0.310 125 S C -0.016 174.273 174.600 -0.520 0.000 1.097 125 S CA -0.600 57.403 58.200 -0.329 0.000 1.103 125 S CB 0.620 63.595 63.200 -0.375 0.000 0.992 125 S HN 0.187 nan 8.310 nan 0.000 0.469 126 V N 5.071 124.724 119.914 -0.435 0.000 2.383 126 V HA 0.380 4.500 4.120 0.000 0.000 0.275 126 V C -1.087 174.805 176.094 -0.336 0.000 1.036 126 V CA -0.507 61.595 62.300 -0.331 0.000 0.889 126 V CB -0.025 31.689 31.823 -0.181 0.000 0.985 126 V HN 0.725 nan 8.190 nan 0.000 0.459 127 Y N 5.468 125.787 120.300 0.032 0.000 2.377 127 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 127 Y C -2.205 173.730 175.900 0.058 0.000 1.011 127 Y CA -3.178 54.948 58.100 0.043 0.000 1.093 127 Y CB 1.487 39.974 38.460 0.046 0.000 1.201 127 Y HN 0.455 nan 8.280 nan 0.000 0.455 128 P HA 0.298 nan 4.420 nan 0.000 0.273 128 P C -0.899 176.504 177.300 0.172 0.000 1.250 128 P CA -0.246 62.964 63.100 0.183 0.000 0.793 128 P CB 0.748 32.550 31.700 0.170 0.000 1.011 129 L N 0.356 121.672 121.223 0.155 0.000 2.514 129 L HA 0.554 4.894 4.340 0.000 0.000 0.257 129 L C -0.354 176.554 176.870 0.064 0.000 1.101 129 L CA -0.502 54.406 54.840 0.113 0.000 0.911 129 L CB 1.011 43.145 42.059 0.125 0.000 1.162 129 L HN 0.334 nan 8.230 nan 0.000 0.477 130 A N 2.557 125.426 122.820 0.081 0.000 2.320 130 A HA 0.955 5.275 4.320 0.000 0.000 0.334 130 A C -2.413 175.214 177.584 0.071 0.000 1.147 130 A CA -1.367 50.716 52.037 0.077 0.000 0.820 130 A CB 0.570 19.705 19.000 0.224 0.000 1.218 130 A HN 0.353 nan 8.150 nan 0.000 0.482 131 P HA 0.311 nan 4.420 nan 0.000 0.270 131 P C 0.456 177.807 177.300 0.085 0.000 1.227 131 P CA 0.129 63.267 63.100 0.063 0.000 0.788 131 P CB 0.442 32.185 31.700 0.072 0.000 0.926 132 G N -0.410 108.426 108.800 0.060 0.000 2.507 132 G HA2 0.190 4.150 3.960 0.000 0.000 0.271 132 G HA3 0.190 4.150 3.960 0.000 0.000 0.271 132 G C 1.029 175.964 174.900 0.059 0.000 1.189 132 G CA -0.238 44.894 45.100 0.053 0.000 0.859 132 G HN 0.455 nan 8.290 nan 0.000 0.542 133 S N 0.311 116.042 115.700 0.051 0.000 2.500 133 S HA -0.022 4.449 4.470 0.000 0.000 0.239 133 S C 2.172 176.795 174.600 0.038 0.000 0.989 133 S CA 1.559 59.787 58.200 0.047 0.000 0.951 133 S CB -0.194 63.027 63.200 0.036 0.000 0.759 133 S HN 0.843 nan 8.310 nan 0.000 0.523 134 A N 0.083 122.923 122.820 0.033 0.000 2.252 134 A HA 0.719 5.039 4.320 0.000 0.000 0.213 134 A C 0.969 178.570 177.584 0.029 0.000 1.188 134 A CA 0.391 52.444 52.037 0.027 0.000 0.863 134 A CB -0.360 18.653 19.000 0.020 0.000 0.893 134 A HN 0.618 nan 8.150 nan 0.000 0.495 135 A N 1.104 123.946 122.820 0.035 0.000 2.488 135 A HA 0.475 4.795 4.320 0.000 0.000 0.249 135 A C 0.152 177.759 177.584 0.038 0.000 1.083 135 A CA -0.286 51.772 52.037 0.034 0.000 0.768 135 A CB -0.102 18.921 19.000 0.038 0.000 1.017 135 A HN 0.568 nan 8.150 nan 0.000 0.496 136 Q N 1.533 121.351 119.800 0.030 0.000 2.243 136 Q HA 0.594 4.934 4.340 0.000 0.000 0.252 136 Q C -0.092 175.928 176.000 0.033 0.000 0.909 136 Q CA -0.279 55.542 55.803 0.031 0.000 0.922 136 Q CB 1.050 29.802 28.738 0.023 0.000 1.215 136 Q HN 0.479 nan 8.270 nan 0.000 0.427 137 T N 2.068 116.646 114.554 0.041 0.000 2.902 137 T HA 0.472 4.822 4.350 0.000 0.000 0.283 137 T C -0.241 174.478 174.700 0.032 0.000 1.009 137 T CA -0.588 61.537 62.100 0.042 0.000 1.051 137 T CB 0.520 69.429 68.868 0.068 0.000 0.999 137 T HN 0.677 nan 8.240 nan 0.000 0.474 138 N N 0.983 119.697 118.700 0.024 0.000 2.818 138 N HA 0.196 4.936 4.740 0.000 0.000 0.312 138 N C 1.564 177.086 175.510 0.021 0.000 1.368 138 N CA -0.034 53.027 53.050 0.018 0.000 0.817 138 N CB -0.105 38.388 38.487 0.011 0.000 1.116 138 N HN 0.709 nan 8.380 nan 0.000 0.519 139 S N -0.677 115.032 115.700 0.014 0.000 2.522 139 S HA 0.150 4.620 4.470 0.000 0.000 0.227 139 S C 0.637 175.244 174.600 0.012 0.000 0.986 139 S CA 0.530 58.739 58.200 0.014 0.000 0.929 139 S CB 0.026 63.231 63.200 0.008 0.000 0.769 139 S HN 0.299 nan 8.310 nan 0.000 0.529 140 M N 1.105 120.708 119.600 0.006 0.000 2.644 140 M HA 0.631 5.111 4.480 0.000 0.000 0.304 140 M C -1.019 175.274 176.300 -0.012 0.000 1.215 140 M CA -1.028 54.266 55.300 -0.009 0.000 0.871 140 M CB 1.779 34.365 32.600 -0.024 0.000 1.740 140 M HN -0.002 nan 8.290 nan 0.000 0.464 141 V N 0.879 120.768 119.914 -0.042 0.000 2.841 141 V HA 0.707 4.827 4.120 0.000 0.000 0.310 141 V C -0.991 175.007 176.094 -0.161 0.000 1.090 141 V CA -0.144 62.113 62.300 -0.071 0.000 0.930 141 V CB 2.451 34.253 31.823 -0.035 0.000 1.014 141 V HN 0.946 nan 8.190 nan 0.000 0.425 142 T N 7.880 122.339 114.554 -0.158 0.000 2.794 142 T HA 0.703 5.053 4.350 0.000 0.000 0.280 142 T C -0.400 174.147 174.700 -0.254 0.000 0.987 142 T CA -0.164 61.825 62.100 -0.186 0.000 0.993 142 T CB 0.899 69.713 68.868 -0.090 0.000 0.939 142 T HN 0.556 nan 8.240 nan 0.000 0.449 143 L N 1.461 122.485 121.223 -0.332 0.000 2.250 143 L HA 0.996 5.336 4.340 0.000 0.000 0.252 143 L C 0.532 177.289 176.870 -0.188 0.000 1.054 143 L CA -1.108 53.539 54.840 -0.322 0.000 0.856 143 L CB 2.198 43.944 42.059 -0.523 0.000 1.443 143 L HN 0.848 nan 8.230 nan 0.000 0.427 144 G N -0.792 108.031 108.800 0.038 0.000 2.342 144 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 144 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 144 G C -1.925 173.236 174.900 0.435 0.000 1.313 144 G CA -0.154 45.158 45.100 0.354 0.000 0.830 144 G HN 0.948 nan 8.290 nan 0.000 0.506 145 C N -1.172 118.363 119.300 0.392 0.000 2.783 145 C HA 0.840 5.300 4.460 0.000 0.000 0.312 145 C C -0.788 174.308 174.990 0.176 0.000 1.182 145 C CA -1.122 58.019 59.018 0.205 0.000 1.432 145 C CB 0.695 28.456 27.740 0.036 0.000 1.933 145 C HN 1.092 nan 8.230 nan 0.000 0.473 146 L N 3.600 124.925 121.223 0.171 0.000 2.265 146 L HA 0.728 5.068 4.340 0.000 0.000 0.289 146 L C -0.438 176.498 176.870 0.110 0.000 1.033 146 L CA -0.166 54.782 54.840 0.180 0.000 0.814 146 L CB 1.297 43.508 42.059 0.253 0.000 1.203 146 L HN 0.730 nan 8.230 nan 0.000 0.423 147 V N 6.330 126.309 119.914 0.109 0.000 2.293 147 V HA 0.475 4.595 4.120 0.000 0.000 0.275 147 V C -0.105 176.100 176.094 0.184 0.000 1.021 147 V CA -0.645 61.705 62.300 0.083 0.000 0.815 147 V CB 0.573 32.436 31.823 0.067 0.000 1.025 147 V HN 0.836 nan 8.190 nan 0.000 0.448 148 K N 2.150 122.628 120.400 0.130 0.000 2.444 148 K HA 0.840 5.161 4.320 0.000 0.000 0.252 148 K C 0.459 177.116 176.600 0.096 0.000 0.993 148 K CA -0.388 55.974 56.287 0.125 0.000 0.847 148 K CB 2.226 34.803 32.500 0.128 0.000 1.340 148 K HN 0.854 nan 8.250 nan 0.000 0.446 149 G N 0.970 109.791 108.800 0.036 0.000 2.212 149 G HA2 -0.259 3.701 3.960 0.000 0.000 0.255 149 G HA3 -0.259 3.701 3.960 0.000 0.000 0.255 149 G C -0.744 174.209 174.900 0.088 0.000 1.062 149 G CA 0.842 45.964 45.100 0.037 0.000 0.815 149 G HN 0.783 nan 8.290 nan 0.000 0.497 150 Y N -1.876 118.459 120.300 0.059 0.000 2.509 150 Y HA 0.884 5.434 4.550 0.000 0.000 0.341 150 Y C -0.681 175.370 175.900 0.252 0.000 1.038 150 Y CA -3.525 54.575 58.100 -0.001 0.000 1.089 150 Y CB 1.598 39.886 38.460 -0.286 0.000 1.241 150 Y HN 0.539 nan 8.280 nan 0.000 0.468 151 F N 4.291 124.434 119.950 0.322 0.000 2.669 151 F HA 0.624 5.151 4.527 0.000 0.000 0.315 151 F C -3.087 172.968 175.800 0.426 0.000 1.109 151 F CA -1.820 56.404 58.000 0.374 0.000 1.028 151 F CB 2.265 41.389 39.000 0.207 0.000 1.287 151 F HN 0.491 nan 8.300 nan 0.000 0.452 152 P HA 0.266 nan 4.420 nan 0.000 0.314 152 P C -0.931 176.299 177.300 -0.116 0.000 1.306 152 P CA -0.270 62.312 63.100 -0.864 0.000 0.782 152 P CB 1.251 32.277 31.700 -1.124 0.000 1.337 153 E N 0.190 120.212 120.200 -0.296 0.000 2.409 153 E HA 0.199 4.549 4.350 0.000 0.000 0.257 153 E C -1.779 174.752 176.600 -0.116 0.000 1.150 153 E CA -0.776 55.493 56.400 -0.217 0.000 0.942 153 E CB -0.098 29.350 29.700 -0.421 0.000 0.979 153 E HN 0.430 nan 8.360 nan 0.000 0.447 154 P HA 0.410 nan 4.420 nan 0.000 0.332 154 P C -1.093 176.123 177.300 -0.140 0.000 1.233 154 P CA -0.504 62.532 63.100 -0.107 0.000 0.836 154 P CB 1.402 33.042 31.700 -0.100 0.000 1.369 155 V N -5.044 114.744 119.914 -0.210 0.000 3.049 155 V HA 0.748 4.868 4.120 0.000 0.000 0.309 155 V C -0.915 175.084 176.094 -0.159 0.000 1.148 155 V CA -0.560 61.586 62.300 -0.258 0.000 0.990 155 V CB 1.395 32.896 31.823 -0.536 0.000 1.039 155 V HN 0.477 nan 8.190 nan 0.000 0.430 156 T N 2.575 117.048 114.554 -0.135 0.000 2.815 156 T HA 0.655 5.005 4.350 0.000 0.000 0.289 156 T C -0.489 174.136 174.700 -0.125 0.000 1.000 156 T CA -0.400 61.639 62.100 -0.101 0.000 0.958 156 T CB 1.393 70.216 68.868 -0.075 0.000 0.944 156 T HN 0.752 nan 8.240 nan 0.000 0.442 157 V N 4.466 124.309 119.914 -0.118 0.000 2.370 157 V HA 0.708 4.828 4.120 0.000 0.000 0.283 157 V C 0.569 176.558 176.094 -0.175 0.000 1.023 157 V CA -0.704 61.486 62.300 -0.184 0.000 0.857 157 V CB 1.345 33.070 31.823 -0.164 0.000 0.985 157 V HN 1.088 nan 8.190 nan 0.000 0.443 158 T N 0.628 115.022 114.554 -0.266 0.000 2.916 158 T HA 0.728 5.078 4.350 0.000 0.000 0.292 158 T C -1.361 173.132 174.700 -0.346 0.000 1.064 158 T CA -0.739 61.264 62.100 -0.162 0.000 1.011 158 T CB 1.805 70.630 68.868 -0.072 0.000 1.152 158 T HN 0.428 nan 8.240 nan 0.000 0.510 159 W N 0.660 121.942 121.300 -0.030 0.000 2.587 159 W HA 0.563 5.223 4.660 0.000 0.000 0.324 159 W C -0.010 176.500 176.519 -0.015 0.000 1.040 159 W CA -0.417 56.913 57.345 -0.024 0.000 1.222 159 W CB 0.826 30.264 29.460 -0.037 0.000 1.381 159 W HN 0.837 nan 8.180 nan 0.000 0.483 160 N N 1.584 120.397 118.700 0.189 0.000 2.740 160 N HA -0.238 4.502 4.740 0.000 0.000 0.248 160 N C 0.103 175.654 175.510 0.067 0.000 1.062 160 N CA 1.495 54.618 53.050 0.122 0.000 0.704 160 N CB -1.713 36.856 38.487 0.137 0.000 0.968 160 N HN 0.504 nan 8.380 nan 0.000 0.547 161 S N -2.795 112.922 115.700 0.028 0.000 3.641 161 S HA -0.125 4.345 4.470 0.000 0.000 0.346 161 S C 1.512 176.123 174.600 0.017 0.000 1.074 161 S CA 1.691 59.894 58.200 0.006 0.000 1.026 161 S CB -1.524 61.681 63.200 0.007 0.000 0.908 161 S HN 1.626 nan 8.310 nan 0.000 0.479 162 G N -0.097 108.724 108.800 0.036 0.000 2.317 162 G HA2 -0.375 3.585 3.960 0.000 0.000 0.227 162 G HA3 -0.375 3.585 3.960 0.000 0.000 0.227 162 G C 1.104 176.034 174.900 0.049 0.000 1.042 162 G CA 0.881 46.005 45.100 0.039 0.000 0.623 162 G HN 1.683 nan 8.290 nan 0.000 0.509 163 S N -0.474 115.255 115.700 0.048 0.000 2.420 163 S HA 0.151 4.621 4.470 0.000 0.000 0.237 163 S C 1.066 175.694 174.600 0.047 0.000 1.023 163 S CA 1.590 59.815 58.200 0.042 0.000 0.991 163 S CB 0.063 63.288 63.200 0.042 0.000 0.792 163 S HN 1.279 nan 8.310 nan 0.000 0.488 164 L N 1.473 122.742 121.223 0.076 0.000 2.277 164 L HA 0.619 4.959 4.340 0.000 0.000 0.284 164 L C 0.739 177.647 176.870 0.064 0.000 1.028 164 L CA -0.023 54.854 54.840 0.062 0.000 0.835 164 L CB 1.425 43.537 42.059 0.088 0.000 1.215 164 L HN 0.161 nan 8.230 nan 0.000 0.425 165 S N 1.646 117.353 115.700 0.012 0.000 2.575 165 S HA 0.175 4.645 4.470 0.000 0.000 0.230 165 S C 0.744 175.306 174.600 -0.064 0.000 1.062 165 S CA 0.253 58.453 58.200 -0.001 0.000 0.913 165 S CB 0.159 63.361 63.200 0.003 0.000 0.837 165 S HN 0.626 nan 8.310 nan 0.000 0.487 166 S N 0.724 116.377 115.700 -0.078 0.000 2.549 166 S HA 0.463 4.933 4.470 0.000 0.000 0.279 166 S C 0.934 175.425 174.600 -0.182 0.000 1.321 166 S CA 0.771 58.905 58.200 -0.110 0.000 1.054 166 S CB 0.183 63.336 63.200 -0.078 0.000 0.899 166 S HN 1.292 nan 8.310 nan 0.000 0.497 167 G N 2.787 111.450 108.800 -0.229 0.000 2.225 167 G HA2 -0.177 3.783 3.960 0.000 0.000 0.264 167 G HA3 -0.177 3.783 3.960 0.000 0.000 0.264 167 G C -0.216 174.387 174.900 -0.494 0.000 1.060 167 G CA 0.158 45.060 45.100 -0.330 0.000 0.833 167 G HN 0.988 nan 8.290 nan 0.000 0.498 168 V N 1.802 121.411 119.914 -0.508 0.000 2.448 168 V HA 0.588 4.708 4.120 0.000 0.000 0.295 168 V C -0.276 175.515 176.094 -0.504 0.000 1.025 168 V CA -1.053 60.976 62.300 -0.451 0.000 0.859 168 V CB 1.768 33.477 31.823 -0.191 0.000 0.988 168 V HN 0.390 nan 8.190 nan 0.000 0.431 169 H N 2.262 121.229 119.070 -0.172 0.000 2.800 169 H HA 0.411 4.967 4.556 0.000 0.000 0.322 169 H C -0.476 174.610 175.328 -0.404 0.000 0.979 169 H CA -0.472 55.373 56.048 -0.337 0.000 1.277 169 H CB 1.867 31.333 29.762 -0.493 0.000 1.484 169 H HN 0.510 nan 8.280 nan 0.000 0.512 170 T N 5.284 119.730 114.554 -0.181 0.000 2.801 170 T HA 0.258 4.608 4.350 0.000 0.000 0.306 170 T C 0.409 175.023 174.700 -0.144 0.000 1.020 170 T CA -0.539 61.512 62.100 -0.081 0.000 0.948 170 T CB -0.254 68.631 68.868 0.029 0.000 0.962 170 T HN 0.172 nan 8.240 nan 0.000 0.465 171 F N 3.619 123.640 119.950 0.118 0.000 2.459 171 F HA 0.322 4.849 4.527 0.000 0.000 0.346 171 F C -1.600 174.253 175.800 0.088 0.000 1.128 171 F CA -2.267 55.787 58.000 0.090 0.000 1.268 171 F CB -0.288 38.761 39.000 0.082 0.000 1.161 171 F HN 0.322 nan 8.300 nan 0.000 0.583 172 P HA 0.122 nan 4.420 nan 0.000 0.266 172 P C -0.896 176.524 177.300 0.201 0.000 1.195 172 P CA -0.159 63.048 63.100 0.178 0.000 0.768 172 P CB 0.498 32.286 31.700 0.146 0.000 0.838 173 A N 2.771 125.705 122.820 0.191 0.000 2.425 173 A HA 0.440 4.760 4.320 0.000 0.000 0.249 173 A C 0.076 177.821 177.584 0.268 0.000 1.084 173 A CA -0.268 51.916 52.037 0.245 0.000 0.781 173 A CB -0.090 19.057 19.000 0.244 0.000 1.019 173 A HN 0.455 nan 8.150 nan 0.000 0.490 174 V N 1.186 121.228 119.914 0.213 0.000 2.459 174 V HA 0.687 4.807 4.120 0.000 0.000 0.295 174 V C -0.378 175.722 176.094 0.009 0.000 1.029 174 V CA -0.961 61.408 62.300 0.115 0.000 0.874 174 V CB 1.055 32.909 31.823 0.051 0.000 0.985 174 V HN 0.842 nan 8.190 nan 0.000 0.438 175 L N 4.132 125.284 121.223 -0.118 0.000 2.275 175 L HA 0.671 5.011 4.340 0.000 0.000 0.288 175 L C -0.250 176.483 176.870 -0.228 0.000 1.046 175 L CA 0.367 54.968 54.840 -0.397 0.000 0.805 175 L CB 1.091 42.841 42.059 -0.514 0.000 1.193 175 L HN 1.042 nan 8.230 nan 0.000 0.426 176 Q N 3.520 123.181 119.800 -0.232 0.000 2.296 176 Q HA 0.350 4.690 4.340 0.000 0.000 0.254 176 Q C -0.860 175.049 176.000 -0.152 0.000 0.936 176 Q CA -0.269 55.445 55.803 -0.148 0.000 0.834 176 Q CB 1.378 30.058 28.738 -0.096 0.000 1.340 176 Q HN 0.782 nan 8.270 nan 0.000 0.428 177 S N 3.897 119.514 115.700 -0.139 0.000 3.791 177 S HA -0.133 4.337 4.470 0.000 0.000 0.393 177 S C -0.436 174.052 174.600 -0.186 0.000 0.936 177 S CA 1.069 59.188 58.200 -0.134 0.000 1.234 177 S CB -1.178 61.963 63.200 -0.098 0.000 0.891 177 S HN 1.017 nan 8.310 nan 0.000 0.519 178 D N -1.040 119.213 120.400 -0.245 0.000 2.882 178 D HA -0.209 4.431 4.640 0.000 0.000 0.229 178 D C -0.167 175.915 176.300 -0.362 0.000 1.167 178 D CA 1.676 55.446 54.000 -0.384 0.000 0.759 178 D CB -1.062 39.485 40.800 -0.422 0.000 1.088 178 D HN 0.721 nan 8.370 nan 0.000 0.425 179 L N -0.505 120.564 121.223 -0.257 0.000 2.455 179 L HA 0.449 4.789 4.340 0.000 0.000 0.264 179 L C -0.252 176.447 176.870 -0.286 0.000 0.968 179 L CA -1.076 53.668 54.840 -0.161 0.000 0.827 179 L CB 1.579 43.577 42.059 -0.103 0.000 1.317 179 L HN -0.193 nan 8.230 nan 0.000 0.407 180 Y N 0.441 120.541 120.300 -0.332 0.000 2.403 180 Y HA 0.628 5.178 4.550 0.000 0.000 0.323 180 Y C 0.372 175.946 175.900 -0.544 0.000 1.226 180 Y CA -0.204 57.580 58.100 -0.528 0.000 1.235 180 Y CB 2.164 40.071 38.460 -0.922 0.000 1.248 180 Y HN 0.389 nan 8.280 nan 0.000 0.489 181 T N 3.542 118.050 114.554 -0.077 0.000 3.041 181 T HA 0.620 4.970 4.350 0.000 0.000 0.321 181 T C -1.735 173.059 174.700 0.156 0.000 1.184 181 T CA -0.716 61.412 62.100 0.047 0.000 1.050 181 T CB 1.221 70.111 68.868 0.038 0.000 1.159 181 T HN 0.516 nan 8.240 nan 0.000 0.469 182 L N -0.319 121.040 121.223 0.227 0.000 2.622 182 L HA 0.999 5.339 4.340 0.000 0.000 0.258 182 L C -1.011 175.997 176.870 0.229 0.000 0.996 182 L CA -0.644 54.338 54.840 0.237 0.000 0.858 182 L CB 1.715 43.943 42.059 0.282 0.000 1.449 182 L HN 0.507 nan 8.230 nan 0.000 0.411 183 S N 0.028 115.896 115.700 0.280 0.000 2.599 183 S HA 0.859 5.329 4.470 0.000 0.000 0.294 183 S C -1.056 173.806 174.600 0.437 0.000 1.094 183 S CA -0.620 57.763 58.200 0.305 0.000 0.931 183 S CB 1.818 65.163 63.200 0.242 0.000 1.093 183 S HN 0.883 nan 8.310 nan 0.000 0.488 184 S N 0.879 116.816 115.700 0.395 0.000 2.521 184 S HA 0.722 5.192 4.470 0.000 0.000 0.295 184 S C -0.984 173.912 174.600 0.493 0.000 1.098 184 S CA -0.458 58.007 58.200 0.441 0.000 0.999 184 S CB 1.409 64.881 63.200 0.453 0.000 1.034 184 S HN 0.585 nan 8.310 nan 0.000 0.483 185 S N 2.784 118.661 115.700 0.295 0.000 2.513 185 S HA 0.795 5.265 4.470 0.000 0.000 0.299 185 S C -1.317 173.103 174.600 -0.300 0.000 1.087 185 S CA -0.535 57.710 58.200 0.075 0.000 1.012 185 S CB 1.445 64.775 63.200 0.215 0.000 1.044 185 S HN 0.843 nan 8.310 nan 0.000 0.485 186 V N 4.421 123.971 119.914 -0.606 0.000 2.686 186 V HA 0.702 4.822 4.120 0.000 0.000 0.306 186 V C -0.852 174.929 176.094 -0.523 0.000 1.065 186 V CA -0.119 61.699 62.300 -0.804 0.000 0.894 186 V CB 2.131 33.018 31.823 -1.559 0.000 1.004 186 V HN 0.951 nan 8.190 nan 0.000 0.424 187 T N 6.436 120.764 114.554 -0.376 0.000 2.797 187 T HA 0.744 5.094 4.350 0.000 0.000 0.279 187 T C -0.507 174.063 174.700 -0.216 0.000 0.991 187 T CA -0.193 61.756 62.100 -0.252 0.000 0.979 187 T CB 1.350 70.124 68.868 -0.157 0.000 0.943 187 T HN 1.216 nan 8.240 nan 0.000 0.444 188 V N 1.482 121.291 119.914 -0.176 0.000 3.181 188 V HA 0.775 4.895 4.120 0.000 0.000 0.308 188 V C -3.164 172.900 176.094 -0.050 0.000 1.214 188 V CA -3.358 58.876 62.300 -0.109 0.000 1.053 188 V CB 1.619 33.381 31.823 -0.102 0.000 1.069 188 V HN 0.465 nan 8.190 nan 0.000 0.441 189 P HA 0.109 nan 4.420 nan 0.000 0.262 189 P C 1.117 178.448 177.300 0.052 0.000 1.182 189 P CA 0.967 64.076 63.100 0.015 0.000 0.761 189 P CB 0.776 32.489 31.700 0.022 0.000 0.795 190 S N 2.171 117.903 115.700 0.054 0.000 2.387 190 S HA -0.226 4.244 4.470 0.000 0.000 0.230 190 S C 1.866 176.543 174.600 0.129 0.000 1.035 190 S CA 1.830 60.089 58.200 0.098 0.000 1.014 190 S CB -1.425 61.819 63.200 0.072 0.000 0.836 190 S HN 0.543 nan 8.310 nan 0.000 0.466 191 S N 2.802 118.552 115.700 0.083 0.000 2.368 191 S HA -0.127 4.343 4.470 0.000 0.000 0.224 191 S C 2.091 176.740 174.600 0.081 0.000 1.029 191 S CA 1.228 59.469 58.200 0.068 0.000 0.988 191 S CB -1.266 61.959 63.200 0.041 0.000 0.838 191 S HN 0.857 nan 8.310 nan 0.000 0.462 192 S N -0.827 114.931 115.700 0.096 0.000 2.500 192 S HA -0.045 4.425 4.470 0.000 0.000 0.239 192 S C 0.103 174.812 174.600 0.181 0.000 0.989 192 S CA 0.162 58.426 58.200 0.107 0.000 0.951 192 S CB -0.634 62.621 63.200 0.091 0.000 0.759 192 S HN 0.765 nan 8.310 nan 0.000 0.523 193 W N 2.403 123.702 121.300 -0.002 0.000 2.736 193 W HA 0.564 5.225 4.660 0.000 0.000 0.335 193 W C -2.642 173.881 176.519 0.007 0.000 1.059 193 W CA -2.224 55.124 57.345 0.004 0.000 1.226 193 W CB 1.788 31.247 29.460 -0.000 0.000 1.416 193 W HN -0.183 nan 8.180 nan 0.000 0.505 194 P HA 0.028 nan 4.420 nan 0.000 0.249 194 P C 0.745 177.817 177.300 -0.380 0.000 1.583 194 P CA 0.438 62.855 63.100 -1.140 0.000 0.988 194 P CB 0.143 30.948 31.700 -1.491 0.000 1.530 195 S N -0.248 115.350 115.700 -0.170 0.000 2.355 195 S HA -0.081 4.389 4.470 0.000 0.000 0.222 195 S C 0.799 175.390 174.600 -0.016 0.000 1.031 195 S CA 0.594 58.749 58.200 -0.076 0.000 0.993 195 S CB -0.750 62.430 63.200 -0.033 0.000 0.859 195 S HN 0.255 nan 8.310 nan 0.000 0.453 196 E N 1.883 122.110 120.200 0.046 0.000 2.146 196 E HA 0.348 4.698 4.350 0.000 0.000 0.282 196 E C -0.501 176.192 176.600 0.154 0.000 0.989 196 E CA -0.337 56.115 56.400 0.085 0.000 0.799 196 E CB 1.294 31.049 29.700 0.092 0.000 1.088 196 E HN 0.215 nan 8.360 nan 0.000 0.397 197 T N 1.833 116.464 114.554 0.129 0.000 2.906 197 T HA 0.092 4.442 4.350 0.000 0.000 0.320 197 T C -0.369 174.468 174.700 0.230 0.000 1.088 197 T CA -0.128 62.079 62.100 0.179 0.000 1.120 197 T CB 0.323 69.264 68.868 0.121 0.000 1.000 197 T HN 0.165 nan 8.240 nan 0.000 0.550 198 V N 4.798 124.885 119.914 0.290 0.000 2.532 198 V HA 0.437 4.557 4.120 0.000 0.000 0.294 198 V C -0.127 176.148 176.094 0.301 0.000 1.036 198 V CA -0.782 61.686 62.300 0.280 0.000 0.876 198 V CB 2.102 34.054 31.823 0.215 0.000 1.012 198 V HN 1.077 nan 8.190 nan 0.000 0.432 199 T N 3.245 117.960 114.554 0.267 0.000 2.893 199 T HA 0.473 4.823 4.350 0.000 0.000 0.291 199 T C -0.296 174.411 174.700 0.012 0.000 1.028 199 T CA -0.496 61.694 62.100 0.149 0.000 0.995 199 T CB 1.608 70.519 68.868 0.072 0.000 1.051 199 T HN 0.917 nan 8.240 nan 0.000 0.470 200 C N 2.339 121.474 119.300 -0.275 0.000 2.303 200 C HA 0.763 5.223 4.460 0.000 0.000 0.326 200 C C -0.274 174.449 174.990 -0.446 0.000 1.285 200 C CA -1.229 57.317 59.018 -0.786 0.000 1.675 200 C CB -1.042 25.988 27.740 -1.184 0.000 2.289 200 C HN 0.823 nan 8.230 nan 0.000 0.512 201 N N 2.026 120.478 118.700 -0.414 0.000 2.425 201 N HA 0.570 5.310 4.740 0.000 0.000 0.268 201 N C -0.934 174.421 175.510 -0.258 0.000 0.991 201 N CA -0.393 52.507 53.050 -0.249 0.000 0.931 201 N CB 1.711 40.097 38.487 -0.167 0.000 1.130 201 N HN 0.654 nan 8.380 nan 0.000 0.493 202 V N 1.350 121.140 119.914 -0.207 0.000 2.326 202 V HA 0.705 4.825 4.120 0.000 0.000 0.281 202 V C -0.154 175.855 176.094 -0.142 0.000 1.015 202 V CA -0.905 61.279 62.300 -0.194 0.000 0.823 202 V CB 0.892 32.592 31.823 -0.204 0.000 1.009 202 V HN 0.773 nan 8.190 nan 0.000 0.436 203 A N 3.237 125.981 122.820 -0.126 0.000 2.305 203 A HA 0.669 4.989 4.320 0.000 0.000 0.322 203 A C -0.343 177.208 177.584 -0.055 0.000 1.187 203 A CA -0.455 51.534 52.037 -0.081 0.000 0.825 203 A CB 0.494 19.449 19.000 -0.075 0.000 1.164 203 A HN 0.973 nan 8.150 nan 0.000 0.498 204 H N 4.075 123.052 119.070 -0.155 0.000 2.675 204 H HA 0.277 4.833 4.556 0.000 0.000 0.258 204 H C -2.225 173.036 175.328 -0.111 0.000 1.271 204 H CA -2.008 53.937 56.048 -0.172 0.000 1.462 204 H CB 1.335 31.000 29.762 -0.162 0.000 1.467 204 H HN 0.400 nan 8.280 nan 0.000 0.501 205 P HA -0.226 nan 4.420 nan 0.000 0.216 205 P C 1.477 178.593 177.300 -0.306 0.000 1.157 205 P CA 2.127 65.108 63.100 -0.198 0.000 0.880 205 P CB 0.197 31.814 31.700 -0.138 0.000 0.791 206 A N -0.244 122.269 122.820 -0.511 0.000 1.948 206 A HA -0.225 4.095 4.320 0.000 0.000 0.220 206 A C 2.185 179.529 177.584 -0.400 0.000 1.177 206 A CA 2.591 54.342 52.037 -0.476 0.000 0.636 206 A CB -1.417 17.264 19.000 -0.531 0.000 0.815 206 A HN 0.395 nan 8.150 nan 0.000 0.449 207 S N -2.858 112.528 115.700 -0.523 0.000 2.539 207 S HA 0.299 4.769 4.470 0.000 0.000 0.221 207 S C 0.533 175.077 174.600 -0.094 0.000 0.987 207 S CA 0.778 58.875 58.200 -0.172 0.000 0.929 207 S CB -0.148 63.076 63.200 0.039 0.000 0.832 207 S HN 0.860 nan 8.310 nan 0.000 0.492 208 S N 1.399 117.022 115.700 -0.128 0.000 3.783 208 S HA -0.113 4.357 4.470 0.000 0.000 0.360 208 S C 0.132 174.710 174.600 -0.036 0.000 1.006 208 S CA 0.866 59.024 58.200 -0.071 0.000 1.115 208 S CB -2.517 60.652 63.200 -0.051 0.000 0.893 208 S HN 1.218 nan 8.310 nan 0.000 0.475 209 T N -1.683 112.858 114.554 -0.021 0.000 2.886 209 T HA 0.717 5.067 4.350 0.000 0.000 0.292 209 T C -1.018 173.676 174.700 -0.009 0.000 1.012 209 T CA -0.910 61.190 62.100 0.001 0.000 0.982 209 T CB 2.437 71.326 68.868 0.034 0.000 1.018 209 T HN 0.321 nan 8.240 nan 0.000 0.451 210 K N 2.766 123.151 120.400 -0.026 0.000 2.668 210 K HA 0.571 4.891 4.320 0.000 0.000 0.246 210 K C -0.731 175.839 176.600 -0.049 0.000 0.976 210 K CA -0.794 55.466 56.287 -0.045 0.000 0.902 210 K CB 1.527 33.999 32.500 -0.047 0.000 1.172 210 K HN 0.764 nan 8.250 nan 0.000 0.452 211 V N -0.374 119.500 119.914 -0.065 0.000 2.994 211 V HA 0.658 4.779 4.120 0.000 0.000 0.318 211 V C -0.724 175.320 176.094 -0.084 0.000 1.085 211 V CA -0.623 61.638 62.300 -0.065 0.000 0.998 211 V CB 1.860 33.644 31.823 -0.066 0.000 1.063 211 V HN 0.642 nan 8.190 nan 0.000 0.447 212 D N 1.384 121.744 120.400 -0.067 0.000 2.433 212 D HA 0.629 5.270 4.640 0.000 0.000 0.236 212 D C -1.085 175.183 176.300 -0.054 0.000 1.026 212 D CA -0.441 53.515 54.000 -0.073 0.000 0.884 212 D CB 2.386 43.159 40.800 -0.045 0.000 1.384 212 D HN 0.661 nan 8.370 nan 0.000 0.477 213 K N 1.454 121.820 120.400 -0.057 0.000 2.716 213 K HA 0.143 4.463 4.320 0.000 0.000 0.249 213 K C -0.959 175.663 176.600 0.036 0.000 1.004 213 K CA -0.571 55.710 56.287 -0.011 0.000 0.968 213 K CB 0.912 33.397 32.500 -0.024 0.000 1.214 213 K HN 0.222 nan 8.250 nan 0.000 0.476 214 K N 4.637 125.080 120.400 0.072 0.000 2.401 214 K HA 0.206 4.526 4.320 0.000 0.000 0.278 214 K C -0.490 176.218 176.600 0.181 0.000 1.018 214 K CA -0.146 56.218 56.287 0.128 0.000 0.981 214 K CB 0.448 33.017 32.500 0.114 0.000 0.933 214 K HN 0.637 nan 8.250 nan 0.000 0.477 215 I N 6.382 127.110 120.570 0.263 0.000 2.306 215 I HA 0.108 4.278 4.170 0.000 0.000 0.288 215 I C -0.169 176.251 176.117 0.506 0.000 1.036 215 I CA -0.879 60.614 61.300 0.321 0.000 1.221 215 I CB 1.117 39.278 38.000 0.268 0.000 1.385 215 I HN 0.354 nan 8.210 nan 0.000 0.472 216 V N 5.266 125.415 119.914 0.392 0.000 2.769 216 V HA 0.676 4.796 4.120 0.000 0.000 0.312 216 V C -2.379 173.924 176.094 0.349 0.000 1.058 216 V CA -2.259 60.233 62.300 0.319 0.000 0.952 216 V CB 1.300 33.197 31.823 0.123 0.000 1.019 216 V HN 0.479 nan 8.190 nan 0.000 0.445 217 P HA 0.177 nan 4.420 nan 0.000 0.266 217 P C -0.232 177.140 177.300 0.120 0.000 1.195 217 P CA -0.146 63.054 63.100 0.168 0.000 0.768 217 P CB 0.527 32.129 31.700 -0.163 0.000 0.838 218 R N 1.528 122.114 120.500 0.142 0.000 2.811 218 R HA 0.025 4.365 4.340 0.000 0.000 0.265 218 R C 0.996 177.327 176.300 0.051 0.000 1.026 218 R CA -0.098 56.057 56.100 0.091 0.000 1.142 218 R CB -0.083 30.268 30.300 0.085 0.000 1.027 218 R HN 0.579 nan 8.270 nan 0.000 0.465 219 D N 0.000 120.423 120.400 0.039 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 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 0.020 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683