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 3cfd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYANWLRQL PGNKLEWMGY DATA SEQUENCE ISYSGRIRYN PSLKRRISIT RDTSKNQFFL QVTTEDTATY YcARSDYGNG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTS GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcSV AHPASSTTVD KKLXXEPS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.512 176.600 -0.147 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 V N 2.278 121.968 119.914 -0.374 0.000 2.585 2 V HA 0.212 4.333 4.120 0.002 0.000 0.296 2 V C 0.069 175.912 176.094 -0.417 0.000 1.035 2 V CA 0.662 62.618 62.300 -0.573 0.000 1.084 2 V CB 1.062 32.123 31.823 -1.270 0.000 0.953 2 V HN 0.250 nan 8.190 nan 0.000 0.483 3 Q N 3.622 123.293 119.800 -0.215 0.000 2.315 3 Q HA 0.667 5.008 4.340 0.002 0.000 0.273 3 Q C -1.811 174.158 176.000 -0.053 0.000 1.053 3 Q CA -0.802 54.950 55.803 -0.085 0.000 0.817 3 Q CB 2.633 31.350 28.738 -0.035 0.000 1.326 3 Q HN 0.542 nan 8.270 nan 0.000 0.423 4 L N 2.362 123.581 121.223 -0.007 0.000 2.381 4 L HA 0.505 4.847 4.340 0.002 0.000 0.268 4 L C -0.942 175.927 176.870 -0.002 0.000 0.997 4 L CA -0.349 54.481 54.840 -0.016 0.000 0.818 4 L CB 2.011 44.066 42.059 -0.008 0.000 1.310 4 L HN 0.546 nan 8.230 nan 0.000 0.416 5 Q N 2.010 121.788 119.800 -0.037 0.000 2.284 5 Q HA 0.521 4.862 4.340 0.002 0.000 0.269 5 Q C -1.617 174.364 176.000 -0.031 0.000 1.026 5 Q CA -0.926 54.870 55.803 -0.013 0.000 0.831 5 Q CB 2.701 31.441 28.738 0.003 0.000 1.322 5 Q HN 0.559 nan 8.270 nan 0.000 0.419 6 E N 2.078 122.287 120.200 0.014 0.000 2.283 6 E HA 0.598 4.950 4.350 0.002 0.000 0.271 6 E C -0.700 175.934 176.600 0.057 0.000 1.031 6 E CA -0.502 55.945 56.400 0.080 0.000 0.868 6 E CB 1.748 31.581 29.700 0.222 0.000 1.094 6 E HN 0.751 nan 8.360 nan 0.000 0.401 7 S N -0.295 115.442 115.700 0.062 0.000 2.625 7 S HA 0.876 5.347 4.470 0.002 0.000 0.271 7 S C -0.064 174.538 174.600 0.003 0.000 1.161 7 S CA -0.301 57.911 58.200 0.020 0.000 0.820 7 S CB 1.757 64.965 63.200 0.013 0.000 1.137 7 S HN 1.278 nan 8.310 nan 0.000 0.470 8 G N 0.248 109.033 108.800 -0.025 0.000 2.351 8 G HA2 0.391 4.352 3.960 0.002 0.000 0.353 8 G HA3 0.391 4.352 3.960 0.002 0.000 0.353 8 G C -3.531 171.326 174.900 -0.073 0.000 1.358 8 G CA -0.815 44.253 45.100 -0.054 0.000 0.995 8 G HN 0.785 nan 8.290 nan 0.000 0.611 9 P HA 0.385 nan 4.420 nan 0.000 0.268 9 P C 1.021 178.265 177.300 -0.093 0.000 1.205 9 P CA 0.635 63.687 63.100 -0.081 0.000 0.771 9 P CB 0.965 32.619 31.700 -0.077 0.000 0.858 10 G N 1.053 109.803 108.800 -0.083 0.000 2.939 10 G HA2 0.224 4.185 3.960 0.002 0.000 0.210 10 G HA3 0.224 4.185 3.960 0.002 0.000 0.210 10 G C -0.295 174.559 174.900 -0.076 0.000 1.160 10 G CA 0.250 45.300 45.100 -0.083 0.000 0.770 10 G HN 0.433 nan 8.290 nan 0.000 0.543 11 L N 1.158 122.345 121.223 -0.060 0.000 2.439 11 L HA 0.683 5.024 4.340 0.002 0.000 0.270 11 L C -1.074 175.791 176.870 -0.008 0.000 0.972 11 L CA -1.008 53.819 54.840 -0.022 0.000 0.836 11 L CB 2.340 44.397 42.059 -0.003 0.000 1.255 11 L HN -0.121 nan 8.230 nan 0.000 0.404 12 V N 2.913 122.830 119.914 0.005 0.000 2.735 12 V HA 0.566 4.687 4.120 0.002 0.000 0.310 12 V C -0.243 175.866 176.094 0.024 0.000 1.061 12 V CA -1.077 61.220 62.300 -0.006 0.000 0.913 12 V CB 1.775 33.572 31.823 -0.045 0.000 1.005 12 V HN 0.650 nan 8.190 nan 0.000 0.428 13 K N 2.921 123.331 120.400 0.017 0.000 2.218 13 K HA 0.412 4.733 4.320 0.002 0.000 0.276 13 K C -2.602 174.005 176.600 0.012 0.000 1.022 13 K CA -1.554 54.748 56.287 0.024 0.000 0.946 13 K CB 0.744 33.254 32.500 0.017 0.000 1.000 13 K HN 0.408 nan 8.250 nan 0.000 0.468 14 P HA -0.155 nan 4.420 nan 0.000 0.263 14 P C 0.264 177.563 177.300 -0.001 0.000 1.175 14 P CA 0.822 63.928 63.100 0.010 0.000 0.761 14 P CB 0.715 32.422 31.700 0.011 0.000 0.794 15 S N 0.235 115.931 115.700 -0.006 0.000 2.319 15 S HA -0.203 4.268 4.470 0.002 0.000 0.253 15 S C 0.359 174.946 174.600 -0.021 0.000 1.235 15 S CA 1.177 59.369 58.200 -0.013 0.000 1.388 15 S CB -1.709 61.484 63.200 -0.010 0.000 1.723 15 S HN 0.620 nan 8.310 nan 0.000 0.611 16 Q N 1.368 121.154 119.800 -0.024 0.000 2.222 16 Q HA 0.610 4.951 4.340 0.002 0.000 0.211 16 Q C 0.203 176.174 176.000 -0.049 0.000 1.013 16 Q CA 0.025 55.808 55.803 -0.034 0.000 0.993 16 Q CB 1.176 29.895 28.738 -0.032 0.000 1.151 16 Q HN 0.622 nan 8.270 nan 0.000 0.544 17 S N 0.091 115.754 115.700 -0.063 0.000 2.541 17 S HA 0.504 4.975 4.470 0.002 0.000 0.283 17 S C -0.589 173.946 174.600 -0.109 0.000 1.196 17 S CA -0.899 57.249 58.200 -0.086 0.000 1.062 17 S CB 0.731 63.877 63.200 -0.089 0.000 1.009 17 S HN 0.541 nan 8.310 nan 0.000 0.502 18 L N 2.322 123.457 121.223 -0.147 0.000 2.275 18 L HA 0.571 4.912 4.340 0.002 0.000 0.288 18 L C -0.640 176.083 176.870 -0.245 0.000 1.046 18 L CA -0.035 54.680 54.840 -0.209 0.000 0.805 18 L CB 1.335 43.228 42.059 -0.276 0.000 1.193 18 L HN 0.781 nan 8.230 nan 0.000 0.426 19 S N 5.748 121.310 115.700 -0.230 0.000 2.502 19 S HA 0.723 5.194 4.470 0.002 0.000 0.304 19 S C -0.756 173.703 174.600 -0.236 0.000 1.097 19 S CA -0.518 57.551 58.200 -0.218 0.000 1.045 19 S CB 1.518 64.631 63.200 -0.145 0.000 1.019 19 S HN 0.498 nan 8.310 nan 0.000 0.481 20 L N 1.917 122.965 121.223 -0.291 0.000 2.393 20 L HA 0.666 5.007 4.340 0.002 0.000 0.260 20 L C -0.483 176.367 176.870 -0.034 0.000 1.002 20 L CA -0.708 53.985 54.840 -0.245 0.000 0.818 20 L CB 2.664 44.438 42.059 -0.473 0.000 1.369 20 L HN 0.484 nan 8.230 nan 0.000 0.412 21 T N 0.005 114.631 114.554 0.119 0.000 2.863 21 T HA 0.327 4.678 4.350 0.002 0.000 0.285 21 T C -1.139 173.620 174.700 0.099 0.000 1.009 21 T CA -0.373 61.825 62.100 0.163 0.000 0.989 21 T CB 1.785 70.764 68.868 0.184 0.000 1.004 21 T HN 0.587 nan 8.240 nan 0.000 0.455 22 c N 3.443 121.922 118.600 -0.202 0.000 2.298 22 c HA 0.670 5.241 4.570 0.002 0.000 0.323 22 c C 0.312 174.152 174.090 -0.418 0.000 1.284 22 c CA -0.238 55.807 56.329 -0.474 0.000 1.577 22 c CB -0.603 41.136 42.510 -1.284 0.000 2.249 22 c HN 0.928 nan 8.230 nan 0.000 0.497 23 T N 5.594 120.022 114.554 -0.209 0.000 2.744 23 T HA 0.454 4.805 4.350 0.002 0.000 0.291 23 T C -0.248 174.404 174.700 -0.079 0.000 0.957 23 T CA -0.191 61.836 62.100 -0.122 0.000 1.002 23 T CB 1.013 69.844 68.868 -0.061 0.000 0.919 23 T HN 0.570 nan 8.240 nan 0.000 0.468 24 V N 4.704 124.597 119.914 -0.036 0.000 2.435 24 V HA 0.671 4.792 4.120 0.002 0.000 0.290 24 V C 0.503 176.593 176.094 -0.006 0.000 1.030 24 V CA -0.753 61.547 62.300 0.000 0.000 0.881 24 V CB 1.653 33.516 31.823 0.067 0.000 0.983 24 V HN 1.097 nan 8.190 nan 0.000 0.445 25 T N 0.257 114.799 114.554 -0.020 0.000 2.907 25 T HA 0.697 5.048 4.350 0.002 0.000 0.292 25 T C 0.782 175.465 174.700 -0.028 0.000 1.043 25 T CA 0.034 62.122 62.100 -0.020 0.000 1.003 25 T CB 1.784 70.638 68.868 -0.022 0.000 1.084 25 T HN 1.645 nan 8.240 nan 0.000 0.483 26 G N 0.059 108.849 108.800 -0.016 0.000 2.179 26 G HA2 -0.228 3.733 3.960 0.002 0.000 0.260 26 G HA3 -0.228 3.733 3.960 0.002 0.000 0.260 26 G C -0.263 174.670 174.900 0.056 0.000 0.977 26 G CA 0.660 45.754 45.100 -0.009 0.000 0.641 26 G HN 1.241 nan 8.290 nan 0.000 0.533 27 Y N 0.105 120.342 120.300 -0.105 0.000 2.581 27 Y HA 0.598 5.149 4.550 0.002 0.000 0.337 27 Y C -0.365 175.501 175.900 -0.056 0.000 1.108 27 Y CA -0.410 57.635 58.100 -0.092 0.000 1.033 27 Y CB 1.694 40.062 38.460 -0.153 0.000 1.318 27 Y HN 0.503 nan 8.280 nan 0.000 0.459 28 S N 4.583 119.936 115.700 -0.577 0.000 2.462 28 S HA 0.327 4.798 4.470 0.002 0.000 0.294 28 S C 0.855 175.362 174.600 -0.155 0.000 1.144 28 S CA -0.515 57.511 58.200 -0.289 0.000 1.088 28 S CB 0.269 63.296 63.200 -0.289 0.000 1.009 28 S HN 0.727 nan 8.310 nan 0.000 0.484 29 I N 2.646 123.215 120.570 -0.001 0.000 3.334 29 I HA 0.128 4.299 4.170 0.002 0.000 0.282 29 I C 1.076 177.228 176.117 0.058 0.000 1.313 29 I CA 0.678 62.015 61.300 0.062 0.000 1.396 29 I CB -0.428 37.596 38.000 0.041 0.000 1.054 29 I HN 0.509 nan 8.210 nan 0.000 0.495 30 T N -0.463 114.104 114.554 0.020 0.000 3.037 30 T HA 0.118 4.469 4.350 0.002 0.000 0.251 30 T C 1.932 176.662 174.700 0.049 0.000 1.079 30 T CA 0.794 62.926 62.100 0.053 0.000 1.067 30 T CB 0.192 69.066 68.868 0.011 0.000 0.948 30 T HN 0.376 nan 8.240 nan 0.000 0.496 31 S N 0.970 116.631 115.700 -0.064 0.000 2.345 31 S HA 0.029 4.500 4.470 0.002 0.000 0.220 31 S C 0.712 175.182 174.600 -0.217 0.000 1.031 31 S CA 0.887 59.002 58.200 -0.140 0.000 0.996 31 S CB 0.041 63.056 63.200 -0.309 0.000 0.882 31 S HN 0.513 nan 8.310 nan 0.000 0.445 32 D N -2.706 117.636 120.400 -0.096 0.000 2.738 32 D HA 0.402 5.043 4.640 0.002 0.000 0.308 32 D C -1.696 174.623 176.300 0.032 0.000 1.311 32 D CA -0.494 53.235 54.000 -0.451 0.000 0.799 32 D CB 0.388 40.940 40.800 -0.414 0.000 1.332 32 D HN 0.010 nan 8.370 nan 0.000 0.441 33 Y N -2.205 118.079 120.300 -0.026 0.000 2.503 33 Y HA 0.071 4.622 4.550 0.002 0.000 0.156 33 Y C 0.217 176.088 175.900 -0.048 0.000 1.697 33 Y CA 0.391 58.493 58.100 0.005 0.000 1.422 33 Y CB -1.371 37.055 38.460 -0.056 0.000 2.067 33 Y HN 0.544 nan 8.280 nan 0.000 0.255 34 A N 0.547 123.393 122.820 0.043 0.000 3.540 34 A HA 0.948 5.269 4.320 0.002 0.000 0.180 34 A C -0.545 176.911 177.584 -0.214 0.000 1.231 34 A CA -0.146 51.751 52.037 -0.233 0.000 0.873 34 A CB 1.468 20.202 19.000 -0.442 0.000 1.548 34 A HN 0.762 nan 8.150 nan 0.000 0.570 35 N N -2.442 116.125 118.700 -0.221 0.000 3.452 35 N HA 0.158 4.899 4.740 0.002 0.000 0.231 35 N C -2.304 173.166 175.510 -0.067 0.000 1.264 35 N CA -0.198 52.876 53.050 0.039 0.000 0.928 35 N CB 0.806 39.402 38.487 0.181 0.000 1.547 35 N HN 0.634 nan 8.380 nan 0.000 0.509 36 W N 1.599 122.981 121.300 0.136 0.000 2.529 36 W HA 0.679 5.340 4.660 0.002 0.000 0.321 36 W C -0.497 176.027 176.519 0.008 0.000 1.047 36 W CA -0.429 56.987 57.345 0.117 0.000 1.216 36 W CB 1.169 30.701 29.460 0.119 0.000 1.357 36 W HN 0.291 nan 8.180 nan 0.000 0.489 37 L N 3.302 124.762 121.223 0.394 0.000 2.359 37 L HA 0.719 5.060 4.340 0.002 0.000 0.256 37 L C -0.364 176.691 176.870 0.308 0.000 1.026 37 L CA -1.262 53.760 54.840 0.302 0.000 0.828 37 L CB 2.052 44.293 42.059 0.303 0.000 1.406 37 L HN 0.440 nan 8.230 nan 0.000 0.413 38 R N 0.711 121.304 120.500 0.156 0.000 2.668 38 R HA 0.668 5.009 4.340 0.002 0.000 0.272 38 R C -1.601 174.723 176.300 0.040 0.000 1.019 38 R CA -0.870 55.193 56.100 -0.063 0.000 0.894 38 R CB 1.987 31.942 30.300 -0.575 0.000 1.228 38 R HN 0.646 nan 8.270 nan 0.000 0.460 39 Q N 3.099 122.927 119.800 0.047 0.000 2.327 39 Q HA 0.360 4.701 4.340 0.002 0.000 0.270 39 Q C -1.464 174.553 176.000 0.028 0.000 1.022 39 Q CA -0.771 55.090 55.803 0.096 0.000 0.773 39 Q CB 1.530 30.398 28.738 0.217 0.000 1.251 39 Q HN 0.622 nan 8.270 nan 0.000 0.457 40 L N 4.789 126.027 121.223 0.024 0.000 2.454 40 L HA 0.522 4.863 4.340 0.002 0.000 0.256 40 L C -2.040 174.857 176.870 0.045 0.000 1.136 40 L CA -2.009 52.845 54.840 0.024 0.000 0.804 40 L CB 0.192 42.266 42.059 0.025 0.000 1.181 40 L HN 0.621 nan 8.230 nan 0.000 0.469 41 P HA 0.054 nan 4.420 nan 0.000 0.255 41 P C 0.596 177.925 177.300 0.049 0.000 1.161 41 P CA 1.224 64.357 63.100 0.055 0.000 0.768 41 P CB 0.157 31.893 31.700 0.059 0.000 0.746 42 G N 3.345 112.174 108.800 0.048 0.000 2.168 42 G HA2 -0.239 3.722 3.960 0.002 0.000 0.197 42 G HA3 -0.239 3.722 3.960 0.002 0.000 0.197 42 G C 0.628 175.552 174.900 0.040 0.000 0.997 42 G CA 0.028 45.153 45.100 0.041 0.000 0.658 42 G HN 0.599 nan 8.290 nan 0.000 0.513 43 N N -0.658 118.070 118.700 0.046 0.000 2.800 43 N HA -0.165 4.576 4.740 0.002 0.000 0.250 43 N C 0.368 175.905 175.510 0.044 0.000 1.078 43 N CA 1.720 54.797 53.050 0.046 0.000 0.804 43 N CB -0.638 37.870 38.487 0.034 0.000 1.135 43 N HN 0.932 nan 8.380 nan 0.000 0.565 44 K N 0.922 121.351 120.400 0.048 0.000 2.273 44 K HA 0.367 4.688 4.320 0.002 0.000 0.287 44 K C -0.045 176.595 176.600 0.067 0.000 1.089 44 K CA -0.506 55.811 56.287 0.051 0.000 0.909 44 K CB 1.348 33.876 32.500 0.047 0.000 1.123 44 K HN 0.004 nan 8.250 nan 0.000 0.473 45 L N 2.606 123.875 121.223 0.077 0.000 2.305 45 L HA 0.224 4.565 4.340 0.002 0.000 0.281 45 L C -0.422 176.531 176.870 0.138 0.000 1.085 45 L CA 0.207 55.113 54.840 0.110 0.000 0.813 45 L CB 0.904 43.025 42.059 0.104 0.000 1.157 45 L HN 0.863 nan 8.230 nan 0.000 0.436 46 E N 4.535 124.832 120.200 0.162 0.000 2.241 46 E HA 0.164 4.516 4.350 0.002 0.000 0.263 46 E C -1.798 174.961 176.600 0.265 0.000 0.882 46 E CA -0.802 55.711 56.400 0.187 0.000 0.769 46 E CB 0.768 30.542 29.700 0.123 0.000 1.185 46 E HN 0.636 nan 8.360 nan 0.000 0.415 47 W N 6.635 128.006 121.300 0.119 0.000 2.238 47 W HA 0.199 4.860 4.660 0.001 0.000 0.321 47 W C 0.181 176.793 176.519 0.155 0.000 1.293 47 W CA -0.057 57.371 57.345 0.139 0.000 1.204 47 W CB 0.858 30.390 29.460 0.119 0.000 1.167 47 W HN 0.720 nan 8.180 nan 0.000 0.553 48 M N 4.213 123.555 119.600 -0.430 0.000 2.718 48 M HA 0.357 4.838 4.480 0.002 0.000 0.259 48 M C 0.957 176.736 176.300 -0.869 0.000 1.240 48 M CA 1.060 56.124 55.300 -0.393 0.000 1.210 48 M CB 0.160 32.715 32.600 -0.074 0.000 1.281 48 M HN 0.554 nan 8.290 nan 0.000 0.515 49 G N -0.575 107.447 108.800 -1.297 0.000 2.349 49 G HA2 0.445 4.406 3.960 0.002 0.000 0.294 49 G HA3 0.445 4.406 3.960 0.002 0.000 0.294 49 G C -2.335 172.375 174.900 -0.317 0.000 1.380 49 G CA -0.724 43.770 45.100 -1.010 0.000 0.811 49 G HN 0.233 nan 8.290 nan 0.000 0.519 50 Y N -1.349 118.983 120.300 0.053 0.000 2.615 50 Y HA 0.863 5.415 4.550 0.002 0.000 0.341 50 Y C -1.247 174.664 175.900 0.019 0.000 1.089 50 Y CA -2.454 55.715 58.100 0.116 0.000 1.049 50 Y CB 1.623 40.232 38.460 0.249 0.000 1.296 50 Y HN 0.739 nan 8.280 nan 0.000 0.470 51 I N 3.129 123.863 120.570 0.272 0.000 2.418 51 I HA 0.521 4.692 4.170 0.002 0.000 0.287 51 I C -0.137 175.938 176.117 -0.069 0.000 1.008 51 I CA -0.492 60.886 61.300 0.130 0.000 1.104 51 I CB 1.364 39.394 38.000 0.050 0.000 1.264 51 I HN 0.947 nan 8.210 nan 0.000 0.438 52 S N 5.474 121.084 115.700 -0.151 0.000 2.608 52 S HA 0.053 4.524 4.470 0.002 0.000 0.261 52 S C 1.081 175.459 174.600 -0.371 0.000 1.314 52 S CA 0.102 58.002 58.200 -0.498 0.000 0.992 52 S CB 0.497 63.130 63.200 -0.946 0.000 0.935 52 S HN 0.735 nan 8.310 nan 0.000 0.564 53 Y N -0.025 120.081 120.300 -0.324 0.000 2.483 53 Y HA 0.061 4.612 4.550 0.002 0.000 0.291 53 Y C 1.811 177.620 175.900 -0.152 0.000 1.143 53 Y CA 0.762 58.754 58.100 -0.181 0.000 1.289 53 Y CB -0.998 37.388 38.460 -0.125 0.000 0.983 53 Y HN 0.633 nan 8.280 nan 0.000 0.556 54 S N -1.173 114.026 115.700 -0.836 0.000 2.540 54 S HA 0.481 4.952 4.470 0.002 0.000 0.218 54 S C 1.572 176.011 174.600 -0.269 0.000 0.977 54 S CA 0.010 57.900 58.200 -0.516 0.000 0.918 54 S CB -0.035 62.776 63.200 -0.649 0.000 0.806 54 S HN 1.014 nan 8.310 nan 0.000 0.496 55 G N 1.424 110.087 108.800 -0.227 0.000 2.175 55 G HA2 -0.245 3.716 3.960 0.002 0.000 0.244 55 G HA3 -0.245 3.716 3.960 0.002 0.000 0.244 55 G C 0.078 174.931 174.900 -0.078 0.000 0.982 55 G CA -0.353 44.685 45.100 -0.104 0.000 0.641 55 G HN 0.558 nan 8.290 nan 0.000 0.527 56 R N -0.312 120.116 120.500 -0.120 0.000 2.490 56 R HA 0.665 5.006 4.340 0.002 0.000 0.280 56 R C 0.212 176.548 176.300 0.061 0.000 1.077 56 R CA 0.107 56.193 56.100 -0.023 0.000 1.065 56 R CB 0.667 30.973 30.300 0.009 0.000 1.003 56 R HN 0.329 nan 8.270 nan 0.000 0.470 57 I N 2.391 122.955 120.570 -0.010 0.000 2.545 57 I HA 0.481 4.652 4.170 0.002 0.000 0.292 57 I C -0.206 175.666 176.117 -0.408 0.000 1.040 57 I CA -0.914 60.282 61.300 -0.175 0.000 1.068 57 I CB 1.791 39.645 38.000 -0.244 0.000 1.251 57 I HN 0.367 nan 8.210 nan 0.000 0.424 58 R N 4.466 124.550 120.500 -0.694 0.000 2.740 58 R HA 0.610 4.951 4.340 0.002 0.000 0.273 58 R C -1.885 174.071 176.300 -0.574 0.000 0.998 58 R CA -1.026 54.710 56.100 -0.607 0.000 0.900 58 R CB 2.468 32.458 30.300 -0.518 0.000 1.223 58 R HN 0.399 nan 8.270 nan 0.000 0.466 59 Y N -0.314 119.975 120.300 -0.019 0.000 2.512 59 Y HA 0.282 4.833 4.550 0.002 0.000 0.348 59 Y C 0.519 176.476 175.900 0.095 0.000 0.990 59 Y CA -1.293 56.742 58.100 -0.109 0.000 1.033 59 Y CB 1.310 39.725 38.460 -0.075 0.000 1.259 59 Y HN 0.436 nan 8.280 nan 0.000 0.461 60 N N 4.029 122.855 118.700 0.209 0.000 2.447 60 N HA 0.033 4.774 4.740 0.002 0.000 0.263 60 N C -1.879 173.749 175.510 0.196 0.000 1.226 60 N CA -1.063 52.177 53.050 0.317 0.000 0.906 60 N CB 1.210 39.840 38.487 0.238 0.000 1.060 60 N HN 0.317 nan 8.380 nan 0.000 0.468 61 P HA -0.135 nan 4.420 nan 0.000 0.218 61 P C 1.084 178.434 177.300 0.083 0.000 1.146 61 P CA 1.192 64.365 63.100 0.122 0.000 0.813 61 P CB -0.003 31.760 31.700 0.105 0.000 0.778 62 S N -1.728 114.022 115.700 0.084 0.000 2.515 62 S HA 0.010 4.481 4.470 0.002 0.000 0.231 62 S C 1.519 176.137 174.600 0.030 0.000 0.987 62 S CA 0.682 58.916 58.200 0.057 0.000 0.936 62 S CB -0.958 62.282 63.200 0.067 0.000 0.766 62 S HN 0.151 nan 8.310 nan 0.000 0.528 63 L N 0.262 121.495 121.223 0.017 0.000 3.039 63 L HA 0.287 4.628 4.340 0.002 0.000 0.269 63 L C 2.082 178.889 176.870 -0.105 0.000 1.169 63 L CA 0.005 54.822 54.840 -0.039 0.000 0.986 63 L CB 0.108 42.135 42.059 -0.052 0.000 1.377 63 L HN 0.285 nan 8.230 nan 0.000 0.575 64 K N 0.606 120.972 120.400 -0.057 0.000 2.152 64 K HA -0.216 4.105 4.320 0.002 0.000 0.206 64 K C 1.994 178.523 176.600 -0.119 0.000 1.048 64 K CA 1.349 57.582 56.287 -0.091 0.000 0.933 64 K CB -0.178 32.371 32.500 0.083 0.000 0.721 64 K HN 0.021 nan 8.250 nan 0.000 0.447 65 R N 1.381 121.842 120.500 -0.065 0.000 2.193 65 R HA -0.025 4.316 4.340 0.002 0.000 0.229 65 R C 1.218 177.466 176.300 -0.087 0.000 1.110 65 R CA 1.376 57.443 56.100 -0.055 0.000 0.988 65 R CB 0.092 30.375 30.300 -0.028 0.000 0.871 65 R HN 0.357 nan 8.270 nan 0.000 0.458 66 R N -1.490 118.935 120.500 -0.124 0.000 2.509 66 R HA 0.344 4.685 4.340 0.002 0.000 0.297 66 R C -0.100 176.089 176.300 -0.186 0.000 0.951 66 R CA -0.172 55.853 56.100 -0.124 0.000 1.103 66 R CB 0.754 31.002 30.300 -0.087 0.000 1.283 66 R HN 0.122 nan 8.270 nan 0.000 0.534 67 I N 0.461 120.845 120.570 -0.310 0.000 2.648 67 I HA 0.400 4.571 4.170 0.002 0.000 0.304 67 I C -1.006 174.802 176.117 -0.515 0.000 1.009 67 I CA -0.716 60.333 61.300 -0.419 0.000 1.114 67 I CB 2.024 39.698 38.000 -0.544 0.000 1.293 67 I HN -0.033 nan 8.210 nan 0.000 0.449 68 S N 7.509 123.030 115.700 -0.298 0.000 2.649 68 S HA 0.560 5.031 4.470 0.002 0.000 0.274 68 S C -1.181 173.481 174.600 0.102 0.000 1.176 68 S CA -0.660 57.496 58.200 -0.074 0.000 0.988 68 S CB 0.860 64.041 63.200 -0.032 0.000 1.071 68 S HN 0.474 nan 8.310 nan 0.000 0.478 69 I N 4.584 125.361 120.570 0.344 0.000 2.377 69 I HA 0.507 4.678 4.170 0.002 0.000 0.293 69 I C 0.435 176.754 176.117 0.337 0.000 0.987 69 I CA -0.443 61.085 61.300 0.381 0.000 1.185 69 I CB 2.193 40.490 38.000 0.495 0.000 1.341 69 I HN 0.826 nan 8.210 nan 0.000 0.455 70 T N 3.385 118.171 114.554 0.386 0.000 2.864 70 T HA 0.723 5.074 4.350 0.002 0.000 0.289 70 T C -0.599 174.391 174.700 0.484 0.000 1.082 70 T CA -1.017 61.301 62.100 0.364 0.000 1.009 70 T CB 2.454 71.503 68.868 0.302 0.000 1.234 70 T HN 0.747 nan 8.240 nan 0.000 0.526 71 R N 0.224 120.966 120.500 0.403 0.000 2.808 71 R HA 0.657 4.998 4.340 0.002 0.000 0.272 71 R C -2.127 174.404 176.300 0.386 0.000 0.995 71 R CA -0.710 55.597 56.100 0.344 0.000 0.917 71 R CB 2.022 32.438 30.300 0.192 0.000 1.217 71 R HN 0.695 nan 8.270 nan 0.000 0.471 72 D N 1.753 122.354 120.400 0.335 0.000 2.473 72 D HA 0.110 4.751 4.640 0.002 0.000 0.253 72 D C 0.398 176.792 176.300 0.157 0.000 1.233 72 D CA -0.389 53.787 54.000 0.294 0.000 0.908 72 D CB 1.981 43.049 40.800 0.446 0.000 1.170 72 D HN 0.669 nan 8.370 nan 0.000 0.558 73 T N -0.001 114.619 114.554 0.112 0.000 3.088 73 T HA -0.042 4.309 4.350 0.002 0.000 0.259 73 T C 1.683 176.415 174.700 0.053 0.000 1.122 73 T CA 0.711 62.852 62.100 0.068 0.000 1.095 73 T CB 0.221 69.119 68.868 0.050 0.000 0.930 73 T HN 0.147 nan 8.240 nan 0.000 0.508 74 S N 1.351 117.091 115.700 0.066 0.000 2.387 74 S HA 0.036 4.507 4.470 0.002 0.000 0.226 74 S C 1.831 176.461 174.600 0.050 0.000 1.026 74 S CA 0.827 59.059 58.200 0.052 0.000 0.972 74 S CB -0.170 63.064 63.200 0.057 0.000 0.814 74 S HN 0.603 nan 8.310 nan 0.000 0.477 75 K N 0.552 120.995 120.400 0.071 0.000 2.367 75 K HA 0.232 4.553 4.320 0.002 0.000 0.194 75 K C 0.259 176.882 176.600 0.038 0.000 1.027 75 K CA 0.112 56.437 56.287 0.063 0.000 1.075 75 K CB 0.167 32.729 32.500 0.104 0.000 0.845 75 K HN 0.298 nan 8.250 nan 0.000 0.529 76 N N 2.390 121.113 118.700 0.038 0.000 2.727 76 N HA -0.195 4.546 4.740 0.002 0.000 0.251 76 N C -1.468 174.049 175.510 0.012 0.000 1.040 76 N CA 0.711 53.778 53.050 0.027 0.000 0.712 76 N CB -0.742 37.752 38.487 0.012 0.000 0.912 76 N HN 0.296 nan 8.380 nan 0.000 0.545 77 Q N 0.066 119.850 119.800 -0.027 0.000 2.397 77 Q HA 0.653 4.994 4.340 0.002 0.000 0.275 77 Q C -0.786 175.040 176.000 -0.291 0.000 1.090 77 Q CA -0.970 54.702 55.803 -0.219 0.000 0.809 77 Q CB 1.494 30.033 28.738 -0.332 0.000 1.362 77 Q HN 0.320 nan 8.270 nan 0.000 0.431 78 F N -0.855 118.770 119.950 -0.542 0.000 2.577 78 F HA 0.820 5.348 4.527 0.002 0.000 0.318 78 F C -1.537 174.038 175.800 -0.375 0.000 1.065 78 F CA -1.196 56.539 58.000 -0.442 0.000 0.929 78 F CB 1.002 39.951 39.000 -0.085 0.000 1.237 78 F HN 0.307 nan 8.300 nan 0.000 0.468 79 F N 2.140 122.364 119.950 0.457 0.000 2.577 79 F HA 0.712 5.240 4.527 0.002 0.000 0.318 79 F C -0.968 174.944 175.800 0.187 0.000 1.065 79 F CA -1.119 57.041 58.000 0.266 0.000 0.929 79 F CB 2.072 41.136 39.000 0.108 0.000 1.237 79 F HN 0.611 nan 8.300 nan 0.000 0.468 80 L N 2.429 123.565 121.223 -0.145 0.000 2.341 80 L HA 0.575 4.916 4.340 0.002 0.000 0.278 80 L C -0.916 175.761 176.870 -0.323 0.000 1.005 80 L CA -0.195 54.320 54.840 -0.542 0.000 0.818 80 L CB 1.709 42.854 42.059 -1.523 0.000 1.259 80 L HN 0.759 nan 8.230 nan 0.000 0.418 81 Q N 4.130 123.803 119.800 -0.212 0.000 2.413 81 Q HA 0.885 5.226 4.340 0.002 0.000 0.276 81 Q C -1.816 174.067 176.000 -0.195 0.000 1.099 81 Q CA -0.715 54.974 55.803 -0.189 0.000 0.814 81 Q CB 2.502 31.166 28.738 -0.122 0.000 1.379 81 Q HN 0.792 nan 8.270 nan 0.000 0.436 82 V N -1.374 118.526 119.914 -0.024 0.000 3.002 82 V HA 0.637 4.758 4.120 0.002 0.000 0.259 82 V C -0.966 175.132 176.094 0.006 0.000 1.748 82 V CA -0.235 62.060 62.300 -0.008 0.000 0.954 82 V CB 0.906 32.721 31.823 -0.014 0.000 1.323 82 V HN 0.986 nan 8.190 nan 0.000 0.458 83 T N -1.644 112.923 114.554 0.020 0.000 2.773 83 T HA 0.614 4.965 4.350 0.002 0.000 0.278 83 T C 1.307 176.033 174.700 0.043 0.000 1.011 83 T CA 0.244 62.360 62.100 0.026 0.000 1.014 83 T CB 1.394 70.275 68.868 0.022 0.000 1.293 83 T HN 2.149 nan 8.240 nan 0.000 0.554 84 T N -1.231 113.350 114.554 0.045 0.000 2.803 84 T HA -0.136 4.215 4.350 0.002 0.000 0.269 84 T C 1.435 176.174 174.700 0.065 0.000 1.052 84 T CA 1.734 63.870 62.100 0.060 0.000 1.136 84 T CB -0.931 67.968 68.868 0.053 0.000 0.864 84 T HN 0.768 nan 8.240 nan 0.000 0.467 85 E N 1.289 121.521 120.200 0.053 0.000 2.333 85 E HA -0.130 4.221 4.350 0.002 0.000 0.200 85 E C 1.208 177.849 176.600 0.069 0.000 1.010 85 E CA 1.135 57.567 56.400 0.054 0.000 0.841 85 E CB -0.115 29.611 29.700 0.042 0.000 0.757 85 E HN 0.658 nan 8.360 nan 0.000 0.508 86 D N 0.296 120.748 120.400 0.086 0.000 2.340 86 D HA 0.002 4.643 4.640 0.002 0.000 0.217 86 D C -0.131 176.288 176.300 0.197 0.000 1.081 86 D CA 0.275 54.357 54.000 0.136 0.000 0.842 86 D CB 0.386 41.260 40.800 0.123 0.000 0.934 86 D HN -0.040 nan 8.370 nan 0.000 0.511 87 T N 1.626 116.267 114.554 0.144 0.000 2.784 87 T HA 0.437 4.788 4.350 0.002 0.000 0.291 87 T C 0.248 175.032 174.700 0.140 0.000 0.942 87 T CA -0.018 62.176 62.100 0.157 0.000 1.161 87 T CB 0.995 69.938 68.868 0.125 0.000 0.885 87 T HN 0.133 nan 8.240 nan 0.000 0.534 88 A N 3.337 126.269 122.820 0.186 0.000 2.536 88 A HA 0.728 5.049 4.320 0.002 0.000 0.293 88 A C -0.366 177.267 177.584 0.081 0.000 1.119 88 A CA -1.003 51.057 52.037 0.039 0.000 0.654 88 A CB 0.947 19.811 19.000 -0.225 0.000 1.291 88 A HN 0.534 nan 8.150 nan 0.000 0.439 89 T N 1.212 115.759 114.554 -0.011 0.000 2.771 89 T HA 0.563 4.914 4.350 0.002 0.000 0.291 89 T C -1.264 173.370 174.700 -0.111 0.000 0.954 89 T CA 0.527 62.618 62.100 -0.015 0.000 1.045 89 T CB -0.025 68.814 68.868 -0.048 0.000 0.917 89 T HN 0.319 nan 8.240 nan 0.000 0.484 90 Y N 1.995 122.258 120.300 -0.062 0.000 2.341 90 Y HA 0.508 5.059 4.550 0.002 0.000 0.337 90 Y C -0.388 175.535 175.900 0.037 0.000 1.014 90 Y CA -0.912 57.238 58.100 0.083 0.000 1.111 90 Y CB 1.038 39.552 38.460 0.089 0.000 1.194 90 Y HN 0.581 nan 8.280 nan 0.000 0.462 91 Y N 1.626 122.180 120.300 0.424 0.000 2.446 91 Y HA 0.529 5.080 4.550 0.002 0.000 0.345 91 Y C -0.046 175.973 175.900 0.198 0.000 0.984 91 Y CA -1.314 56.984 58.100 0.329 0.000 1.058 91 Y CB 1.485 40.162 38.460 0.362 0.000 1.220 91 Y HN 0.737 nan 8.280 nan 0.000 0.455 92 c N 1.018 119.645 118.600 0.045 0.000 2.366 92 c HA 1.023 5.594 4.570 0.002 0.000 0.345 92 c C -0.149 173.828 174.090 -0.188 0.000 1.209 92 c CA -0.684 55.401 56.329 -0.406 0.000 2.050 92 c CB 0.245 42.139 42.510 -1.026 0.000 2.359 92 c HN 1.026 nan 8.230 nan 0.000 0.527 93 A N 2.731 125.387 122.820 -0.273 0.000 2.547 93 A HA 0.796 5.118 4.320 0.002 0.000 0.297 93 A C -0.795 176.612 177.584 -0.294 0.000 1.056 93 A CA -0.608 51.157 52.037 -0.452 0.000 0.688 93 A CB 1.141 19.458 19.000 -1.140 0.000 1.282 93 A HN 1.076 nan 8.150 nan 0.000 0.400 94 R N 0.912 121.265 120.500 -0.246 0.000 2.404 94 R HA 0.673 5.014 4.340 0.002 0.000 0.291 94 R C -0.155 176.040 176.300 -0.175 0.000 1.025 94 R CA 0.525 56.509 56.100 -0.194 0.000 0.991 94 R CB 0.968 31.144 30.300 -0.206 0.000 1.053 94 R HN 1.074 nan 8.270 nan 0.000 0.479 95 S N 2.023 117.676 115.700 -0.077 0.000 2.618 95 S HA 0.291 4.762 4.470 0.002 0.000 0.277 95 S C -1.141 173.565 174.600 0.177 0.000 1.138 95 S CA -1.168 57.036 58.200 0.007 0.000 0.844 95 S CB 1.597 64.788 63.200 -0.014 0.000 1.127 95 S HN 0.569 nan 8.310 nan 0.000 0.474 96 D N 1.364 121.867 120.400 0.172 0.000 2.525 96 D HA 0.007 4.648 4.640 0.002 0.000 0.235 96 D C -0.697 175.651 176.300 0.080 0.000 1.137 96 D CA 0.693 54.776 54.000 0.139 0.000 0.868 96 D CB 0.050 40.877 40.800 0.045 0.000 1.180 96 D HN 0.592 nan 8.370 nan 0.000 0.465 97 Y N 2.563 122.803 120.300 -0.099 0.000 2.636 97 Y HA 0.377 4.928 4.550 0.002 0.000 0.341 97 Y C 0.936 176.776 175.900 -0.101 0.000 1.169 97 Y CA 0.392 58.401 58.100 -0.153 0.000 1.498 97 Y CB -0.314 38.081 38.460 -0.107 0.000 1.362 97 Y HN 0.648 nan 8.280 nan 0.000 0.494 98 G N 4.845 113.483 108.800 -0.270 0.000 2.488 98 G HA2 -0.414 3.547 3.960 0.002 0.000 0.237 98 G HA3 -0.414 3.547 3.960 0.002 0.000 0.237 98 G C 0.802 175.621 174.900 -0.135 0.000 1.209 98 G CA 0.776 45.725 45.100 -0.252 0.000 0.929 98 G HN 1.225 nan 8.290 nan 0.000 0.578 99 N N -1.536 117.091 118.700 -0.122 0.000 2.815 99 N HA -0.231 4.510 4.740 0.002 0.000 0.179 99 N C 1.272 176.746 175.510 -0.061 0.000 0.181 99 N CA 3.424 56.427 53.050 -0.079 0.000 2.724 99 N CB -1.279 37.170 38.487 -0.064 0.000 1.000 99 N HN 2.158 nan 8.380 nan 0.000 0.577 100 G N -0.308 108.540 108.800 0.080 0.000 2.468 100 G HA2 0.457 4.418 3.960 0.002 0.000 0.320 100 G HA3 0.457 4.418 3.960 0.002 0.000 0.320 100 G C -0.074 174.895 174.900 0.114 0.000 1.137 100 G CA 0.158 45.269 45.100 0.019 0.000 0.984 100 G HN 0.536 nan 8.290 nan 0.000 0.462 101 D N 0.644 121.019 120.400 -0.042 0.000 2.346 101 D HA 0.044 4.685 4.640 0.002 0.000 0.206 101 D C -0.252 175.807 176.300 -0.402 0.000 1.001 101 D CA 0.426 54.315 54.000 -0.184 0.000 0.871 101 D CB 0.139 40.779 40.800 -0.267 0.000 0.943 101 D HN 0.368 nan 8.370 nan 0.000 0.518 102 Y N -1.155 119.148 120.300 0.005 0.000 2.457 102 Y HA 0.459 5.010 4.550 0.002 0.000 0.343 102 Y C -1.151 174.803 175.900 0.090 0.000 0.994 102 Y CA -1.212 56.932 58.100 0.073 0.000 1.031 102 Y CB 1.544 39.963 38.460 -0.068 0.000 1.246 102 Y HN -0.235 nan 8.280 nan 0.000 0.449 103 W N 1.208 122.578 121.300 0.117 0.000 2.819 103 W HA 0.685 5.346 4.660 0.001 0.000 0.337 103 W C 0.352 176.948 176.519 0.129 0.000 1.077 103 W CA -1.339 56.066 57.345 0.100 0.000 1.226 103 W CB 1.612 31.100 29.460 0.047 0.000 1.419 103 W HN 0.718 nan 8.180 nan 0.000 0.502 104 G N 0.900 109.904 108.800 0.341 0.000 2.664 104 G HA2 0.180 4.141 3.960 0.002 0.000 0.242 104 G HA3 0.180 4.141 3.960 0.002 0.000 0.242 104 G C 0.672 175.799 174.900 0.378 0.000 1.225 104 G CA -0.322 44.939 45.100 0.269 0.000 0.849 104 G HN 0.690 nan 8.290 nan 0.000 0.581 105 Q N -0.276 119.659 119.800 0.224 0.000 2.369 105 Q HA 0.315 4.656 4.340 0.002 0.000 0.206 105 Q C 1.010 177.082 176.000 0.120 0.000 0.963 105 Q CA 0.542 56.463 55.803 0.195 0.000 0.894 105 Q CB -0.006 28.791 28.738 0.100 0.000 0.965 105 Q HN 1.532 nan 8.270 nan 0.000 0.475 106 G N -0.138 108.631 108.800 -0.052 0.000 2.907 106 G HA2 -0.111 3.850 3.960 0.002 0.000 0.686 106 G HA3 -0.111 3.850 3.960 0.002 0.000 0.686 106 G C -0.938 173.845 174.900 -0.194 0.000 1.115 106 G CA -0.247 44.547 45.100 -0.508 0.000 0.760 106 G HN 0.204 nan 8.290 nan 0.000 0.620 107 T N -0.007 114.471 114.554 -0.126 0.000 2.876 107 T HA 0.712 5.063 4.350 0.002 0.000 0.289 107 T C 0.387 175.096 174.700 0.015 0.000 1.014 107 T CA 0.519 62.601 62.100 -0.030 0.000 0.986 107 T CB 1.458 70.333 68.868 0.013 0.000 1.021 107 T HN 1.822 nan 8.240 nan 0.000 0.458 108 S N 3.724 119.425 115.700 0.002 0.000 2.452 108 S HA 0.590 5.061 4.470 0.002 0.000 0.284 108 S C -0.555 174.066 174.600 0.035 0.000 1.171 108 S CA -0.520 57.700 58.200 0.033 0.000 1.064 108 S CB 0.027 63.222 63.200 -0.009 0.000 0.967 108 S HN 0.547 nan 8.310 nan 0.000 0.484 109 V N 5.249 125.230 119.914 0.111 0.000 2.459 109 V HA 0.507 4.628 4.120 0.002 0.000 0.295 109 V C 0.157 176.298 176.094 0.079 0.000 1.029 109 V CA -0.640 61.680 62.300 0.034 0.000 0.874 109 V CB 1.927 33.687 31.823 -0.105 0.000 0.985 109 V HN 0.939 nan 8.190 nan 0.000 0.438 110 T N 3.999 118.572 114.554 0.031 0.000 2.807 110 T HA 0.531 4.882 4.350 0.002 0.000 0.279 110 T C -0.452 174.298 174.700 0.083 0.000 0.993 110 T CA -0.362 61.779 62.100 0.069 0.000 0.970 110 T CB 1.661 70.547 68.868 0.030 0.000 0.950 110 T HN 0.341 nan 8.240 nan 0.000 0.441 111 V N 3.298 123.277 119.914 0.109 0.000 2.313 111 V HA 0.710 4.831 4.120 0.002 0.000 0.278 111 V C 0.027 176.197 176.094 0.125 0.000 1.017 111 V CA -0.296 62.061 62.300 0.094 0.000 0.823 111 V CB 0.937 32.802 31.823 0.069 0.000 1.010 111 V HN 0.914 nan 8.190 nan 0.000 0.443 112 S N 2.581 118.371 115.700 0.150 0.000 2.565 112 S HA 0.401 4.872 4.470 0.002 0.000 0.269 112 S C 0.747 175.408 174.600 0.101 0.000 1.153 112 S CA 0.168 58.455 58.200 0.145 0.000 0.835 112 S CB 2.221 65.582 63.200 0.267 0.000 1.122 112 S HN 0.858 nan 8.310 nan 0.000 0.462 113 S N 1.688 117.406 115.700 0.030 0.000 2.575 113 S HA 0.448 4.919 4.470 0.002 0.000 0.215 113 S C 0.806 175.390 174.600 -0.028 0.000 0.966 113 S CA 0.245 58.449 58.200 0.007 0.000 0.911 113 S CB -0.252 62.940 63.200 -0.013 0.000 0.780 113 S HN 1.077 nan 8.310 nan 0.000 0.514 114 A N 1.610 124.369 122.820 -0.103 0.000 2.425 114 A HA 0.536 4.857 4.320 0.002 0.000 0.242 114 A C 0.148 177.687 177.584 -0.075 0.000 1.077 114 A CA -0.305 51.568 52.037 -0.273 0.000 0.781 114 A CB 0.125 18.594 19.000 -0.886 0.000 1.020 114 A HN 0.379 nan 8.150 nan 0.000 0.494 115 K N 0.472 120.835 120.400 -0.062 0.000 2.185 115 K HA 0.380 4.702 4.320 0.002 0.000 0.271 115 K C 0.468 177.208 176.600 0.233 0.000 1.013 115 K CA 0.115 56.449 56.287 0.078 0.000 0.943 115 K CB 1.026 33.547 32.500 0.037 0.000 0.998 115 K HN 0.648 nan 8.250 nan 0.000 0.468 116 T N 1.860 116.567 114.554 0.254 0.000 2.752 116 T HA 0.211 4.562 4.350 0.002 0.000 0.295 116 T C -0.626 174.229 174.700 0.258 0.000 0.923 116 T CA -0.163 62.122 62.100 0.308 0.000 1.112 116 T CB -0.261 68.725 68.868 0.197 0.000 0.884 116 T HN 0.488 nan 8.240 nan 0.000 0.525 117 T N 9.000 123.749 114.554 0.325 0.000 2.824 117 T HA 0.552 4.903 4.350 0.002 0.000 0.282 117 T C -2.653 172.176 174.700 0.214 0.000 0.993 117 T CA -1.214 61.022 62.100 0.227 0.000 0.967 117 T CB 1.881 70.856 68.868 0.179 0.000 0.960 117 T HN 0.481 nan 8.240 nan 0.000 0.441 118 P HA 0.343 nan 4.420 nan 0.000 0.274 118 P C -2.793 174.484 177.300 -0.037 0.000 1.237 118 P CA -1.738 61.396 63.100 0.056 0.000 0.793 118 P CB -0.216 31.527 31.700 0.071 0.000 0.977 119 P HA 0.187 nan 4.420 nan 0.000 0.281 119 P C -0.505 176.722 177.300 -0.122 0.000 1.249 119 P CA -0.267 62.767 63.100 -0.110 0.000 0.810 119 P CB 0.584 32.107 31.700 -0.294 0.000 1.008 120 S N 0.413 116.029 115.700 -0.139 0.000 2.525 120 S HA 0.389 4.860 4.470 0.002 0.000 0.278 120 S C -0.066 174.235 174.600 -0.499 0.000 1.234 120 S CA -0.531 57.468 58.200 -0.336 0.000 1.058 120 S CB 0.506 63.491 63.200 -0.359 0.000 0.983 120 S HN 0.193 nan 8.310 nan 0.000 0.495 121 V N 4.436 124.018 119.914 -0.552 0.000 2.409 121 V HA 0.430 4.551 4.120 0.002 0.000 0.291 121 V C -1.421 174.422 176.094 -0.419 0.000 1.020 121 V CA -0.680 61.380 62.300 -0.400 0.000 0.848 121 V CB 0.596 32.286 31.823 -0.220 0.000 0.990 121 V HN 0.776 nan 8.190 nan 0.000 0.430 122 Y N 5.946 126.260 120.300 0.024 0.000 2.364 122 Y HA 0.585 5.136 4.550 0.002 0.000 0.340 122 Y C -2.221 173.711 175.900 0.054 0.000 0.975 122 Y CA -3.209 54.914 58.100 0.038 0.000 1.089 122 Y CB 2.031 40.516 38.460 0.042 0.000 1.192 122 Y HN 0.417 nan 8.280 nan 0.000 0.454 123 P HA 0.262 nan 4.420 nan 0.000 0.278 123 P C -0.973 176.426 177.300 0.166 0.000 1.238 123 P CA -0.201 63.008 63.100 0.183 0.000 0.794 123 P CB 1.404 33.204 31.700 0.167 0.000 0.955 124 L N 2.066 123.380 121.223 0.152 0.000 2.324 124 L HA 0.646 4.987 4.340 0.002 0.000 0.274 124 L C 0.230 177.131 176.870 0.051 0.000 1.012 124 L CA -0.600 54.299 54.840 0.099 0.000 0.859 124 L CB 1.270 43.386 42.059 0.095 0.000 1.224 124 L HN 0.363 nan 8.230 nan 0.000 0.429 125 A N 3.847 126.707 122.820 0.066 0.000 2.365 125 A HA 0.937 5.258 4.320 0.002 0.000 0.318 125 A C -2.470 175.159 177.584 0.075 0.000 1.091 125 A CA -1.443 50.634 52.037 0.066 0.000 0.763 125 A CB 0.803 19.929 19.000 0.211 0.000 1.248 125 A HN 0.439 nan 8.150 nan 0.000 0.442 126 P HA 0.304 nan 4.420 nan 0.000 0.267 126 P C 0.664 178.022 177.300 0.097 0.000 1.200 126 P CA 0.273 63.418 63.100 0.075 0.000 0.772 126 P CB 0.460 32.216 31.700 0.093 0.000 0.855 127 G N 0.428 109.266 108.800 0.064 0.000 2.664 127 G HA2 0.087 4.048 3.960 0.002 0.000 0.242 127 G HA3 0.087 4.048 3.960 0.002 0.000 0.242 127 G C 1.368 176.305 174.900 0.062 0.000 1.225 127 G CA -0.233 44.900 45.100 0.055 0.000 0.849 127 G HN 0.795 nan 8.290 nan 0.000 0.581 128 C N -0.369 118.961 119.300 0.050 0.000 2.436 128 C HA 0.083 4.544 4.460 0.002 0.000 0.277 128 C C 2.763 177.776 174.990 0.039 0.000 1.241 128 C CA 1.090 60.136 59.018 0.045 0.000 1.721 128 C CB -1.158 26.601 27.740 0.032 0.000 2.043 128 C HN 0.746 nan 8.230 nan 0.000 0.472 129 G N 0.552 109.371 108.800 0.031 0.000 2.848 129 G HA2 0.117 4.078 3.960 0.002 0.000 0.208 129 G HA3 0.117 4.078 3.960 0.002 0.000 0.208 129 G C 0.280 175.197 174.900 0.029 0.000 1.152 129 G CA 0.622 45.737 45.100 0.025 0.000 0.789 129 G HN 0.622 nan 8.290 nan 0.000 0.531 134 T N 0.889 115.472 114.554 0.048 0.000 2.849 134 T HA 0.966 5.317 4.350 0.002 0.000 0.272 134 T C 0.862 175.583 174.700 0.035 0.000 1.046 134 T CA -0.011 62.114 62.100 0.043 0.000 0.983 134 T CB 1.304 70.205 68.868 0.056 0.000 1.721 134 T HN 1.276 nan 8.240 nan 0.000 0.594 135 G N -0.583 108.236 108.800 0.032 0.000 3.382 135 G HA2 0.395 4.356 3.960 0.002 0.000 0.183 135 G HA3 0.395 4.356 3.960 0.002 0.000 0.183 135 G C 1.095 176.011 174.900 0.028 0.000 1.246 135 G CA 0.495 45.611 45.100 0.026 0.000 0.828 135 G HN 0.664 nan 8.290 nan 0.000 0.728 136 S N -0.529 115.182 115.700 0.019 0.000 2.382 136 S HA 0.062 4.533 4.470 0.002 0.000 0.228 136 S C 1.196 175.807 174.600 0.019 0.000 1.027 136 S CA 1.880 60.090 58.200 0.017 0.000 0.991 136 S CB -0.457 62.749 63.200 0.011 0.000 0.823 136 S HN 1.150 nan 8.310 nan 0.000 0.469 137 S N -1.133 114.575 115.700 0.013 0.000 2.685 137 S HA 0.763 5.234 4.470 0.002 0.000 0.282 137 S C -1.202 173.397 174.600 -0.003 0.000 1.159 137 S CA -0.849 57.354 58.200 0.006 0.000 0.833 137 S CB 2.052 65.245 63.200 -0.012 0.000 1.151 137 S HN 0.029 nan 8.310 nan 0.000 0.485 138 V N 1.155 121.050 119.914 -0.031 0.000 2.638 138 V HA 0.587 4.708 4.120 0.002 0.000 0.306 138 V C -0.553 175.440 176.094 -0.168 0.000 1.052 138 V CA -0.469 61.788 62.300 -0.072 0.000 0.885 138 V CB 1.954 33.752 31.823 -0.042 0.000 0.999 138 V HN 1.039 nan 8.190 nan 0.000 0.424 139 T N 3.492 117.947 114.554 -0.166 0.000 2.767 139 T HA 0.555 4.906 4.350 0.002 0.000 0.284 139 T C -0.023 174.516 174.700 -0.269 0.000 0.973 139 T CA -0.203 61.779 62.100 -0.197 0.000 0.996 139 T CB 1.262 70.068 68.868 -0.103 0.000 0.927 139 T HN 0.658 nan 8.240 nan 0.000 0.456 140 S N 1.162 116.647 115.700 -0.359 0.000 2.648 140 S HA 0.944 5.415 4.470 0.002 0.000 0.305 140 S C 0.193 174.659 174.600 -0.223 0.000 1.094 140 S CA -0.782 57.207 58.200 -0.352 0.000 0.983 140 S CB 1.986 64.866 63.200 -0.535 0.000 1.101 140 S HN 0.990 nan 8.310 nan 0.000 0.514 141 G N -0.423 108.378 108.800 0.001 0.000 2.645 141 G HA2 0.575 4.536 3.960 0.002 0.000 0.292 141 G HA3 0.575 4.536 3.960 0.002 0.000 0.292 141 G C -1.668 173.485 174.900 0.421 0.000 1.415 141 G CA -0.372 44.876 45.100 0.246 0.000 0.785 141 G HN 0.806 nan 8.290 nan 0.000 0.483 142 c N -0.549 118.318 118.600 0.446 0.000 2.563 142 c HA 0.734 5.305 4.570 0.002 0.000 0.314 142 c C -0.560 173.647 174.090 0.194 0.000 1.199 142 c CA -0.571 55.901 56.329 0.238 0.000 1.564 142 c CB 1.088 43.634 42.510 0.061 0.000 2.173 142 c HN 0.724 nan 8.230 nan 0.000 0.485 143 L N 3.560 124.888 121.223 0.175 0.000 2.280 143 L HA 0.654 4.995 4.340 0.002 0.000 0.287 143 L C -0.620 176.325 176.870 0.126 0.000 1.023 143 L CA 0.131 55.081 54.840 0.183 0.000 0.819 143 L CB 1.167 43.371 42.059 0.243 0.000 1.212 143 L HN 0.528 nan 8.230 nan 0.000 0.420 144 V N 5.975 125.954 119.914 0.107 0.000 2.318 144 V HA 0.448 4.569 4.120 0.002 0.000 0.271 144 V C 0.056 176.270 176.094 0.200 0.000 1.030 144 V CA -0.577 61.756 62.300 0.055 0.000 0.844 144 V CB 0.846 32.646 31.823 -0.038 0.000 1.015 144 V HN 0.742 nan 8.190 nan 0.000 0.460 145 K N 3.238 123.740 120.400 0.170 0.000 2.318 145 K HA 0.653 4.974 4.320 0.002 0.000 0.249 145 K C 0.606 177.325 176.600 0.199 0.000 0.942 145 K CA 0.078 56.496 56.287 0.218 0.000 0.808 145 K CB 1.887 34.526 32.500 0.232 0.000 1.189 145 K HN 0.844 nan 8.250 nan 0.000 0.428 146 G N 2.787 111.677 108.800 0.150 0.000 2.212 146 G HA2 -0.260 3.701 3.960 0.002 0.000 0.255 146 G HA3 -0.260 3.701 3.960 0.002 0.000 0.255 146 G C -0.813 174.163 174.900 0.127 0.000 1.062 146 G CA 0.864 46.020 45.100 0.092 0.000 0.815 146 G HN 0.646 nan 8.290 nan 0.000 0.497 147 Y N -2.140 118.199 120.300 0.065 0.000 2.587 147 Y HA 0.898 5.449 4.550 0.002 0.000 0.337 147 Y C -0.536 175.542 175.900 0.296 0.000 1.065 147 Y CA -3.234 54.880 58.100 0.023 0.000 1.126 147 Y CB 1.499 39.787 38.460 -0.288 0.000 1.279 147 Y HN 0.437 nan 8.280 nan 0.000 0.489 148 F N 2.527 122.614 119.950 0.228 0.000 2.672 148 F HA 0.589 5.117 4.527 0.002 0.000 0.311 148 F C -2.942 173.098 175.800 0.399 0.000 1.113 148 F CA -2.130 56.048 58.000 0.297 0.000 0.996 148 F CB 2.221 41.320 39.000 0.165 0.000 1.286 148 F HN 0.447 nan 8.300 nan 0.000 0.441 149 P HA 0.195 nan 4.420 nan 0.000 0.293 149 P C -0.988 176.246 177.300 -0.110 0.000 1.304 149 P CA -0.236 62.414 63.100 -0.749 0.000 0.767 149 P CB 0.792 32.031 31.700 -0.768 0.000 1.247 150 E N -0.580 119.385 120.200 -0.390 0.000 2.390 150 E HA 0.242 4.593 4.350 0.002 0.000 0.261 150 E C -0.264 176.269 176.600 -0.111 0.000 1.076 150 E CA 0.086 56.347 56.400 -0.231 0.000 0.905 150 E CB 0.355 29.751 29.700 -0.507 0.000 0.984 150 E HN 0.296 nan 8.360 nan 0.000 0.427 151 S N 0.717 116.386 115.700 -0.052 0.000 2.759 151 S HA 0.642 5.113 4.470 0.002 0.000 0.310 151 S C -1.117 173.485 174.600 0.003 0.000 1.123 151 S CA -0.823 57.365 58.200 -0.020 0.000 0.959 151 S CB 1.838 65.007 63.200 -0.052 0.000 1.172 151 S HN 0.310 nan 8.310 nan 0.000 0.539 152 V N 1.177 121.050 119.914 -0.070 0.000 2.876 152 V HA 0.578 4.699 4.120 0.002 0.000 0.312 152 V C -0.821 175.211 176.094 -0.103 0.000 1.085 152 V CA -0.544 61.666 62.300 -0.150 0.000 0.945 152 V CB 2.411 33.993 31.823 -0.402 0.000 1.017 152 V HN 0.964 nan 8.190 nan 0.000 0.428 153 T N 3.474 117.965 114.554 -0.105 0.000 2.807 153 T HA 0.715 5.066 4.350 0.002 0.000 0.279 153 T C -0.325 174.301 174.700 -0.123 0.000 0.993 153 T CA -0.363 61.683 62.100 -0.089 0.000 0.970 153 T CB 1.661 70.485 68.868 -0.073 0.000 0.950 153 T HN 0.371 nan 8.240 nan 0.000 0.441 163 S N -0.512 115.266 115.700 0.131 0.000 3.552 163 S HA 0.476 4.947 4.470 0.002 0.000 0.251 163 S C 1.055 175.710 174.600 0.092 0.000 1.119 163 S CA 0.706 58.979 58.200 0.120 0.000 0.830 163 S CB 1.599 64.852 63.200 0.089 0.000 0.946 163 S HN 0.904 nan 8.310 nan 0.000 0.470 164 G N 1.623 110.463 108.800 0.067 0.000 3.006 164 G HA2 -0.028 3.933 3.960 0.002 0.000 0.195 164 G HA3 -0.028 3.933 3.960 0.002 0.000 0.195 164 G C 0.047 174.969 174.900 0.037 0.000 1.034 164 G CA 0.105 45.236 45.100 0.052 0.000 0.807 164 G HN 1.461 nan 8.290 nan 0.000 0.469 165 S N 0.750 116.468 115.700 0.031 0.000 2.437 165 S HA 0.698 5.169 4.470 0.002 0.000 0.305 165 S C 0.800 175.403 174.600 0.004 0.000 1.109 165 S CA -0.664 57.545 58.200 0.017 0.000 1.099 165 S CB 1.717 64.926 63.200 0.015 0.000 1.004 165 S HN 0.380 nan 8.310 nan 0.000 0.475 166 L N 2.851 124.075 121.223 0.002 0.000 2.693 166 L HA 0.073 4.414 4.340 0.002 0.000 0.242 166 L C 1.120 177.979 176.870 -0.019 0.000 1.157 166 L CA -0.035 54.802 54.840 -0.006 0.000 0.929 166 L CB -0.576 41.482 42.059 -0.002 0.000 1.103 166 L HN 0.878 nan 8.230 nan 0.000 0.430 167 S N -1.847 113.840 115.700 -0.022 0.000 2.577 167 S HA 0.147 4.618 4.470 0.002 0.000 0.239 167 S C 0.525 175.091 174.600 -0.057 0.000 1.236 167 S CA -0.683 57.497 58.200 -0.034 0.000 1.233 167 S CB -0.119 63.067 63.200 -0.023 0.000 0.908 167 S HN 0.295 nan 8.310 nan 0.000 0.493 168 S N 1.343 117.001 115.700 -0.070 0.000 2.420 168 S HA 0.600 5.071 4.470 0.002 0.000 0.313 168 S C 0.245 174.758 174.600 -0.146 0.000 1.079 168 S CA -0.582 57.548 58.200 -0.117 0.000 1.104 168 S CB 0.774 63.907 63.200 -0.111 0.000 0.969 168 S HN 0.501 nan 8.310 nan 0.000 0.471 172 H N 1.617 120.592 119.070 -0.160 0.000 2.538 172 H HA 0.636 5.193 4.556 0.002 0.000 0.353 172 H C -0.771 174.326 175.328 -0.385 0.000 1.109 172 H CA -0.389 55.457 56.048 -0.337 0.000 1.192 172 H CB 2.434 31.901 29.762 -0.492 0.000 1.555 172 H HN 0.600 nan 8.280 nan 0.000 0.518 173 T N 4.736 119.120 114.554 -0.284 0.000 2.809 173 T HA 0.304 4.655 4.350 0.002 0.000 0.296 173 T C -0.099 174.451 174.700 -0.251 0.000 1.015 173 T CA -0.564 61.445 62.100 -0.152 0.000 0.954 173 T CB -0.153 68.703 68.868 -0.020 0.000 0.950 173 T HN 0.188 nan 8.240 nan 0.000 0.450 174 F N 4.016 124.034 119.950 0.115 0.000 2.404 174 F HA 0.410 4.938 4.527 0.002 0.000 0.345 174 F C -1.779 174.074 175.800 0.089 0.000 1.110 174 F CA -2.608 55.446 58.000 0.089 0.000 1.130 174 F CB 0.228 39.277 39.000 0.081 0.000 1.129 174 F HN 0.313 nan 8.300 nan 0.000 0.500 175 P HA 0.138 nan 4.420 nan 0.000 0.267 175 P C -0.625 176.793 177.300 0.196 0.000 1.200 175 P CA -0.315 62.885 63.100 0.167 0.000 0.772 175 P CB 0.516 32.294 31.700 0.130 0.000 0.855 176 A N 2.994 125.927 122.820 0.187 0.000 2.425 176 A HA 0.438 4.759 4.320 0.002 0.000 0.242 176 A C -0.225 177.510 177.584 0.251 0.000 1.077 176 A CA 0.087 52.267 52.037 0.239 0.000 0.781 176 A CB -0.358 18.786 19.000 0.241 0.000 1.020 176 A HN 0.527 nan 8.150 nan 0.000 0.494 177 L N 0.670 122.041 121.223 0.245 0.000 2.333 177 L HA 0.430 4.772 4.340 0.002 0.000 0.263 177 L C -0.632 176.289 176.870 0.085 0.000 1.014 177 L CA -0.658 54.286 54.840 0.175 0.000 0.820 177 L CB 1.893 44.010 42.059 0.097 0.000 1.352 177 L HN 0.587 nan 8.230 nan 0.000 0.421 178 L N 2.233 123.421 121.223 -0.059 0.000 2.283 178 L HA 0.264 4.605 4.340 0.002 0.000 0.287 178 L C 0.026 176.806 176.870 -0.150 0.000 1.073 178 L CA 0.175 54.853 54.840 -0.271 0.000 0.822 178 L CB 0.830 42.708 42.059 -0.301 0.000 1.186 178 L HN 0.579 nan 8.230 nan 0.000 0.436 179 Q N 4.524 124.238 119.800 -0.144 0.000 2.563 179 Q HA 0.278 4.619 4.340 0.002 0.000 0.232 179 Q C 0.015 175.954 176.000 -0.101 0.000 1.106 179 Q CA -0.180 55.572 55.803 -0.085 0.000 0.913 179 Q CB 0.658 29.371 28.738 -0.041 0.000 1.175 179 Q HN 0.867 nan 8.270 nan 0.000 0.540 184 L N 0.697 121.768 121.223 -0.253 0.000 2.323 184 L HA 0.669 5.010 4.340 0.002 0.000 0.265 184 L C -0.821 175.861 176.870 -0.313 0.000 1.012 184 L CA -1.459 53.251 54.840 -0.217 0.000 0.820 184 L CB 1.956 43.954 42.059 -0.102 0.000 1.334 184 L HN 0.044 nan 8.230 nan 0.000 0.427 185 Y N -0.134 119.987 120.300 -0.299 0.000 2.320 185 Y HA 0.466 5.017 4.550 0.002 0.000 0.324 185 Y C 0.214 175.879 175.900 -0.393 0.000 1.190 185 Y CA -0.223 57.587 58.100 -0.484 0.000 1.215 185 Y CB 1.869 39.746 38.460 -0.972 0.000 1.221 185 Y HN 0.350 nan 8.280 nan 0.000 0.486 186 T N 4.853 119.456 114.554 0.083 0.000 2.921 186 T HA 0.628 4.979 4.350 0.002 0.000 0.297 186 T C -0.721 174.134 174.700 0.258 0.000 1.013 186 T CA -0.798 61.420 62.100 0.197 0.000 0.990 186 T CB 0.955 69.897 68.868 0.123 0.000 1.023 186 T HN 0.605 nan 8.240 nan 0.000 0.447 187 M N 0.860 120.646 119.600 0.309 0.000 2.948 187 M HA 0.939 5.420 4.480 0.002 0.000 0.278 187 M C -0.882 175.552 176.300 0.224 0.000 1.293 187 M CA -0.727 54.730 55.300 0.262 0.000 0.777 187 M CB 1.945 34.714 32.600 0.281 0.000 1.713 187 M HN 0.506 nan 8.290 nan 0.000 0.444 188 S N -0.579 115.279 115.700 0.264 0.000 2.588 188 S HA 0.866 5.337 4.470 0.002 0.000 0.269 188 S C -1.235 173.634 174.600 0.448 0.000 1.157 188 S CA -0.238 58.133 58.200 0.285 0.000 0.824 188 S CB 1.310 64.623 63.200 0.188 0.000 1.126 188 S HN 1.472 nan 8.310 nan 0.000 0.464 189 S N 0.570 116.539 115.700 0.449 0.000 2.536 189 S HA 0.796 5.267 4.470 0.002 0.000 0.271 189 S C -0.904 174.017 174.600 0.535 0.000 1.134 189 S CA -0.008 58.499 58.200 0.512 0.000 0.897 189 S CB 1.403 64.884 63.200 0.468 0.000 1.094 189 S HN 1.855 nan 8.310 nan 0.000 0.473 190 S N 2.378 118.311 115.700 0.389 0.000 2.600 190 S HA 0.891 5.362 4.470 0.002 0.000 0.300 190 S C -0.985 173.451 174.600 -0.273 0.000 1.087 190 S CA -0.710 57.562 58.200 0.121 0.000 0.965 190 S CB 1.576 64.930 63.200 0.256 0.000 1.089 190 S HN 1.356 nan 8.310 nan 0.000 0.496 191 V N 1.404 120.974 119.914 -0.574 0.000 2.808 191 V HA 0.698 4.819 4.120 0.002 0.000 0.308 191 V C -1.199 174.620 176.094 -0.459 0.000 1.099 191 V CA -0.156 61.710 62.300 -0.722 0.000 0.920 191 V CB 2.306 33.294 31.823 -1.391 0.000 1.014 191 V HN 1.148 nan 8.190 nan 0.000 0.425 192 T N 6.031 120.395 114.554 -0.316 0.000 2.786 192 T HA 0.690 5.041 4.350 0.002 0.000 0.283 192 T C -0.522 174.070 174.700 -0.181 0.000 0.992 192 T CA -0.320 61.653 62.100 -0.212 0.000 0.954 192 T CB 1.286 70.080 68.868 -0.123 0.000 0.934 192 T HN 1.089 nan 8.240 nan 0.000 0.440 193 V N 1.543 121.363 119.914 -0.156 0.000 3.001 193 V HA 0.809 4.930 4.120 0.002 0.000 0.314 193 V C -3.036 173.037 176.094 -0.035 0.000 1.099 193 V CA -3.421 58.825 62.300 -0.089 0.000 0.989 193 V CB 1.617 33.395 31.823 -0.076 0.000 1.040 193 V HN 0.465 nan 8.190 nan 0.000 0.434 194 P HA 0.163 nan 4.420 nan 0.000 0.269 194 P C 0.999 178.335 177.300 0.060 0.000 1.209 194 P CA 0.434 63.547 63.100 0.021 0.000 0.776 194 P CB 0.787 32.501 31.700 0.023 0.000 0.876 195 S N 0.511 116.249 115.700 0.063 0.000 2.442 195 S HA -0.078 4.393 4.470 0.002 0.000 0.236 195 S C 0.951 175.615 174.600 0.106 0.000 1.007 195 S CA 0.743 59.005 58.200 0.103 0.000 0.965 195 S CB -0.951 62.296 63.200 0.079 0.000 0.773 195 S HN 0.599 nan 8.310 nan 0.000 0.504 199 W N 3.173 124.475 121.300 0.003 0.000 2.998 199 W HA 0.704 5.365 4.660 0.002 0.000 0.335 199 W C -2.959 173.565 176.519 0.008 0.000 1.110 199 W CA -1.606 55.743 57.345 0.008 0.000 1.230 199 W CB 2.057 31.520 29.460 0.005 0.000 1.405 199 W HN -0.056 nan 8.180 nan 0.000 0.493 203 E N 3.185 123.404 120.200 0.031 0.000 2.174 203 E HA 0.405 4.756 4.350 0.002 0.000 0.282 203 E C -0.260 176.427 176.600 0.145 0.000 0.992 203 E CA -0.085 56.361 56.400 0.077 0.000 0.803 203 E CB 1.544 31.301 29.700 0.094 0.000 1.090 203 E HN 0.522 nan 8.360 nan 0.000 0.396 204 T N -0.340 114.284 114.554 0.117 0.000 2.946 204 T HA 0.109 4.460 4.350 0.002 0.000 0.312 204 T C 0.069 174.912 174.700 0.239 0.000 1.066 204 T CA -0.579 61.620 62.100 0.165 0.000 1.138 204 T CB 0.345 69.278 68.868 0.109 0.000 1.014 204 T HN 0.109 nan 8.240 nan 0.000 0.544 205 V N 3.764 123.872 119.914 0.323 0.000 2.577 205 V HA 0.699 4.820 4.120 0.002 0.000 0.303 205 V C 0.399 176.666 176.094 0.287 0.000 1.042 205 V CA -0.638 61.840 62.300 0.296 0.000 0.872 205 V CB 1.668 33.641 31.823 0.249 0.000 0.998 205 V HN 1.291 nan 8.190 nan 0.000 0.423 209 S N 1.618 117.056 115.700 -0.437 0.000 2.456 209 S HA 0.727 5.198 4.470 0.002 0.000 0.316 209 S C -0.455 173.987 174.600 -0.264 0.000 1.089 209 S CA -0.497 57.545 58.200 -0.263 0.000 1.101 209 S CB 1.490 64.581 63.200 -0.181 0.000 0.995 209 S HN 0.926 nan 8.310 nan 0.000 0.468 210 V N 3.133 122.921 119.914 -0.210 0.000 2.326 210 V HA 0.668 4.789 4.120 0.002 0.000 0.281 210 V C 0.112 176.122 176.094 -0.140 0.000 1.015 210 V CA -0.672 61.511 62.300 -0.194 0.000 0.823 210 V CB 1.023 32.721 31.823 -0.208 0.000 1.009 210 V HN 0.943 nan 8.190 nan 0.000 0.436 211 A N 3.593 126.341 122.820 -0.120 0.000 2.292 211 A HA 0.671 4.992 4.320 0.002 0.000 0.319 211 A C -0.372 177.186 177.584 -0.042 0.000 1.206 211 A CA -0.425 51.566 52.037 -0.077 0.000 0.835 211 A CB 0.463 19.418 19.000 -0.075 0.000 1.164 211 A HN 0.951 nan 8.150 nan 0.000 0.505 212 H N 4.558 123.543 119.070 -0.142 0.000 2.866 212 H HA 0.293 4.850 4.556 0.002 0.000 0.287 212 H C -2.369 172.906 175.328 -0.088 0.000 1.106 212 H CA -1.836 54.125 56.048 -0.144 0.000 1.396 212 H CB 1.813 31.479 29.762 -0.160 0.000 1.469 212 H HN 0.394 nan 8.280 nan 0.000 0.500 213 P HA -0.085 nan 4.420 nan 0.000 0.217 213 P C 1.441 178.559 177.300 -0.303 0.000 1.150 213 P CA 1.471 64.431 63.100 -0.233 0.000 0.832 213 P CB 0.230 31.827 31.700 -0.171 0.000 0.787 214 A N -0.215 122.299 122.820 -0.511 0.000 1.948 214 A HA -0.217 4.104 4.320 0.002 0.000 0.220 214 A C 2.401 179.841 177.584 -0.240 0.000 1.177 214 A CA 2.472 54.282 52.037 -0.379 0.000 0.636 214 A CB -1.522 17.228 19.000 -0.417 0.000 0.815 214 A HN 0.297 nan 8.150 nan 0.000 0.449 215 S N -0.248 115.282 115.700 -0.284 0.000 2.556 215 S HA 0.123 4.594 4.470 0.002 0.000 0.216 215 S C 0.755 175.345 174.600 -0.017 0.000 0.970 215 S CA 1.032 59.229 58.200 -0.005 0.000 0.912 215 S CB -0.852 62.510 63.200 0.269 0.000 0.790 215 S HN 1.602 nan 8.310 nan 0.000 0.504 216 S N 1.028 116.679 115.700 -0.081 0.000 3.410 216 S HA -0.163 4.308 4.470 0.002 0.000 0.369 216 S C 0.128 174.717 174.600 -0.019 0.000 0.961 216 S CA 0.788 58.956 58.200 -0.055 0.000 1.248 216 S CB -3.061 60.112 63.200 -0.046 0.000 0.914 216 S HN 0.897 nan 8.310 nan 0.000 0.497 217 T N -1.553 113.003 114.554 0.002 0.000 2.912 217 T HA 0.785 5.136 4.350 0.002 0.000 0.288 217 T C -0.385 174.307 174.700 -0.012 0.000 1.030 217 T CA -0.681 61.425 62.100 0.009 0.000 1.020 217 T CB 2.180 71.070 68.868 0.037 0.000 1.056 217 T HN 0.349 nan 8.240 nan 0.000 0.480 218 T N 1.589 116.126 114.554 -0.029 0.000 2.991 218 T HA 0.625 4.976 4.350 0.002 0.000 0.303 218 T C -0.483 174.184 174.700 -0.056 0.000 1.015 218 T CA -0.747 61.323 62.100 -0.050 0.000 1.007 218 T CB 1.364 70.202 68.868 -0.050 0.000 1.034 218 T HN 1.030 nan 8.240 nan 0.000 0.446 219 V N 0.071 119.938 119.914 -0.079 0.000 2.914 219 V HA 0.883 5.004 4.120 0.002 0.000 0.314 219 V C -1.514 174.522 176.094 -0.096 0.000 1.084 219 V CA -0.896 61.356 62.300 -0.079 0.000 0.963 219 V CB 2.432 34.202 31.823 -0.089 0.000 1.025 219 V HN 0.694 nan 8.190 nan 0.000 0.432 220 D N 2.762 123.117 120.400 -0.075 0.000 2.481 220 D HA 0.483 5.124 4.640 0.002 0.000 0.246 220 D C -0.729 175.540 176.300 -0.052 0.000 1.109 220 D CA -0.305 53.648 54.000 -0.077 0.000 0.845 220 D CB 1.948 42.717 40.800 -0.051 0.000 1.160 220 D HN 0.480 nan 8.370 nan 0.000 0.534 221 K N 1.688 122.051 120.400 -0.062 0.000 2.265 221 K HA 0.265 4.586 4.320 0.002 0.000 0.267 221 K C 0.032 176.655 176.600 0.038 0.000 0.994 221 K CA -0.575 55.708 56.287 -0.006 0.000 0.860 221 K CB 2.267 34.766 32.500 -0.001 0.000 1.099 221 K HN 0.275 nan 8.250 nan 0.000 0.448 222 K N 3.842 124.286 120.400 0.072 0.000 2.249 222 K HA 0.248 4.569 4.320 0.002 0.000 0.280 222 K C -0.070 176.634 176.600 0.173 0.000 1.033 222 K CA -0.355 56.005 56.287 0.122 0.000 0.946 222 K CB 0.615 33.177 32.500 0.103 0.000 1.005 222 K HN 0.419 nan 8.250 nan 0.000 0.469 227 P HA 0.106 nan 4.420 nan 0.000 0.271 227 P C -0.027 177.318 177.300 0.076 0.000 1.218 227 P CA -0.150 62.989 63.100 0.065 0.000 0.780 227 P CB 0.682 32.218 31.700 -0.274 0.000 0.901 228 S N 0.000 115.764 115.700 0.106 0.000 2.498 228 S HA 0.000 4.471 4.470 0.002 0.000 0.327 228 S CA 0.000 58.240 58.200 0.067 0.000 1.107 228 S CB 0.000 63.245 63.200 0.076 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517