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 1kj3_1_H DATA FIRST_RESID 0 DATA SEQUENCE MGPHSLRYFV TAVSRPGLGE PRYMEVGYVD DTEFVRFDSD AENPRYEPRA DATA SEQUENCE RWMEQEGPEY WERETQKAKG NEQSFRVDLR TLLGYYNQSK GGSHTIQVIS DATA SEQUENCE GcEVGSDGRL LRGYQQYAYD GCDYIALNED LKTWTAADMA ALITKHKWEQ DATA SEQUENCE AGEAERLRAY LEGTcVEWLR RYLKNGNATL LRTDSPKAHV THHSRPEDKV DATA SEQUENCE TLRcWALGFY PADITLTWQL NGEELIQDME LVETRPAGDG TFQKWASVVV DATA SEQUENCE PLGKEQYYTc HVYHQGLPEP LTLRWEPPP 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.445 176.300 0.242 0.000 1.140 0 M CA 0.000 55.515 55.300 0.358 0.000 0.988 0 M CB 0.000 32.682 32.600 0.137 0.000 1.302 1 G N 2.874 111.673 108.800 -0.001 0.000 2.908 1 G HA2 0.371 4.330 3.960 -0.003 0.000 0.188 1 G HA3 0.371 4.330 3.960 -0.003 0.000 0.188 1 G C -2.275 172.623 174.900 -0.004 0.000 1.903 1 G CA -0.039 45.060 45.100 -0.001 0.000 0.883 1 G HN 0.255 nan 8.290 nan 0.000 0.515 2 P HA 0.253 nan 4.420 nan 0.000 0.275 2 P C -0.882 176.292 177.300 -0.211 0.000 1.227 2 P CA 0.366 63.435 63.100 -0.052 0.000 0.781 2 P CB 0.977 32.657 31.700 -0.032 0.000 0.906 3 H N -0.248 118.850 119.070 0.046 0.000 2.949 3 H HA 0.593 5.147 4.556 -0.003 0.000 0.356 3 H C -0.237 175.146 175.328 0.091 0.000 1.212 3 H CA -0.568 55.512 56.048 0.054 0.000 1.136 3 H CB 2.464 32.248 29.762 0.037 0.000 1.869 3 H HN 0.517 nan 8.280 nan 0.000 0.556 4 S N 0.951 116.796 115.700 0.242 0.000 2.550 4 S HA 0.491 4.959 4.470 -0.003 0.000 0.270 4 S C -1.719 173.021 174.600 0.233 0.000 1.145 4 S CA -0.913 57.425 58.200 0.229 0.000 0.852 4 S CB 2.221 65.545 63.200 0.207 0.000 1.119 4 S HN 0.406 nan 8.310 nan 0.000 0.465 5 L N 2.487 123.870 121.223 0.268 0.000 2.406 5 L HA 0.768 5.106 4.340 -0.003 0.000 0.270 5 L C -0.570 176.485 176.870 0.308 0.000 0.982 5 L CA -0.313 54.696 54.840 0.283 0.000 0.843 5 L CB 1.312 43.587 42.059 0.361 0.000 1.225 5 L HN 0.983 nan 8.230 nan 0.000 0.412 6 R N 3.095 123.742 120.500 0.245 0.000 2.744 6 R HA 0.573 4.911 4.340 -0.003 0.000 0.279 6 R C -1.840 174.540 176.300 0.134 0.000 0.977 6 R CA -0.786 55.499 56.100 0.308 0.000 0.906 6 R CB 1.368 31.916 30.300 0.412 0.000 1.197 6 R HN 0.494 nan 8.270 nan 0.000 0.463 7 Y N 1.372 121.981 120.300 0.516 0.000 2.328 7 Y HA 0.429 4.977 4.550 -0.004 0.000 0.336 7 Y C -0.887 175.288 175.900 0.459 0.000 0.960 7 Y CA -0.847 57.519 58.100 0.443 0.000 1.134 7 Y CB 1.717 40.354 38.460 0.294 0.000 1.166 7 Y HN 0.437 nan 8.280 nan 0.000 0.464 8 F N 3.324 123.437 119.950 0.271 0.000 2.308 8 F HA 0.459 4.983 4.527 -0.004 0.000 0.370 8 F C -0.281 175.545 175.800 0.044 0.000 1.100 8 F CA -1.238 56.862 58.000 0.166 0.000 1.108 8 F CB 0.723 39.867 39.000 0.240 0.000 1.293 8 F HN 0.099 nan 8.300 nan 0.000 0.478 9 V N 2.762 122.705 119.914 0.047 0.000 2.539 9 V HA 0.602 4.720 4.120 -0.003 0.000 0.292 9 V C -0.001 175.944 176.094 -0.247 0.000 1.045 9 V CA -0.488 61.706 62.300 -0.177 0.000 0.945 9 V CB 1.854 33.521 31.823 -0.259 0.000 0.993 9 V HN 0.702 nan 8.190 nan 0.000 0.464 10 T N 3.311 117.656 114.554 -0.349 0.000 2.881 10 T HA 0.728 5.076 4.350 -0.003 0.000 0.290 10 T C -0.446 174.115 174.700 -0.232 0.000 1.000 10 T CA -0.391 61.570 62.100 -0.231 0.000 0.978 10 T CB 1.679 70.476 68.868 -0.119 0.000 0.997 10 T HN 0.947 nan 8.240 nan 0.000 0.443 11 A N 2.453 125.222 122.820 -0.085 0.000 2.332 11 A HA 0.781 5.100 4.320 -0.003 0.000 0.300 11 A C -0.524 177.126 177.584 0.111 0.000 1.153 11 A CA -0.822 51.272 52.037 0.095 0.000 0.764 11 A CB 1.023 20.143 19.000 0.200 0.000 1.174 11 A HN 0.929 nan 8.150 nan 0.000 0.467 12 V N 3.387 123.361 119.914 0.100 0.000 2.483 12 V HA 0.725 4.844 4.120 -0.003 0.000 0.297 12 V C 0.134 176.282 176.094 0.089 0.000 1.027 12 V CA 0.054 62.404 62.300 0.082 0.000 0.855 12 V CB 1.507 33.351 31.823 0.035 0.000 0.995 12 V HN 1.321 nan 8.190 nan 0.000 0.424 13 S N 6.300 122.063 115.700 0.105 0.000 2.572 13 S HA 0.538 5.006 4.470 -0.003 0.000 0.279 13 S C 0.096 174.727 174.600 0.053 0.000 1.341 13 S CA -0.517 57.741 58.200 0.097 0.000 1.043 13 S CB 0.682 63.965 63.200 0.137 0.000 0.887 13 S HN 0.904 nan 8.310 nan 0.000 0.516 14 R N 1.252 121.780 120.500 0.046 0.000 2.638 14 R HA 0.284 4.622 4.340 -0.003 0.000 0.261 14 R C -3.015 173.300 176.300 0.024 0.000 1.515 14 R CA -1.502 54.612 56.100 0.023 0.000 1.623 14 R CB 0.889 31.201 30.300 0.021 0.000 1.347 14 R HN 0.505 nan 8.270 nan 0.000 0.705 15 P HA 0.005 nan 4.420 nan 0.000 0.263 15 P C 0.952 178.262 177.300 0.017 0.000 1.195 15 P CA 1.090 64.207 63.100 0.028 0.000 0.762 15 P CB 0.974 32.696 31.700 0.037 0.000 0.799 16 G N 2.693 111.503 108.800 0.017 0.000 2.241 16 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.244 16 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.244 16 G C 0.535 175.440 174.900 0.008 0.000 0.998 16 G CA 0.239 45.346 45.100 0.011 0.000 0.621 16 G HN 0.496 nan 8.290 nan 0.000 0.519 17 L N 0.066 121.295 121.223 0.009 0.000 2.701 17 L HA 0.602 4.940 4.340 -0.003 0.000 0.238 17 L C 1.307 178.183 176.870 0.010 0.000 1.106 17 L CA 0.473 55.317 54.840 0.007 0.000 0.898 17 L CB 0.538 42.599 42.059 0.003 0.000 1.188 17 L HN 1.034 nan 8.230 nan 0.000 0.508 18 G N -0.122 108.688 108.800 0.016 0.000 2.340 18 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.282 18 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.282 18 G C -1.403 173.514 174.900 0.029 0.000 1.312 18 G CA -0.891 44.220 45.100 0.019 0.000 0.942 18 G HN -0.143 nan 8.290 nan 0.000 0.495 19 E N 0.793 121.013 120.200 0.033 0.000 2.392 19 E HA 0.394 4.742 4.350 -0.003 0.000 0.259 19 E C -2.095 174.540 176.600 0.058 0.000 1.108 19 E CA -1.257 55.170 56.400 0.046 0.000 0.916 19 E CB 0.244 29.973 29.700 0.049 0.000 0.989 19 E HN 0.227 nan 8.360 nan 0.000 0.432 20 P HA -0.004 nan 4.420 nan 0.000 0.267 20 P C -0.030 177.339 177.300 0.115 0.000 1.200 20 P CA 0.171 63.330 63.100 0.098 0.000 0.772 20 P CB 0.459 32.233 31.700 0.124 0.000 0.855 21 R N 2.864 123.426 120.500 0.103 0.000 2.265 21 R HA 0.297 4.635 4.340 -0.003 0.000 0.314 21 R C -1.291 175.103 176.300 0.157 0.000 1.053 21 R CA -0.442 55.714 56.100 0.094 0.000 0.931 21 R CB -0.315 30.009 30.300 0.039 0.000 1.024 21 R HN 0.509 nan 8.270 nan 0.000 0.457 22 Y N 4.394 124.727 120.300 0.055 0.000 2.391 22 Y HA 0.477 5.025 4.550 -0.002 0.000 0.341 22 Y C -0.972 174.995 175.900 0.112 0.000 0.965 22 Y CA -0.752 57.393 58.100 0.075 0.000 1.067 22 Y CB 1.504 40.053 38.460 0.149 0.000 1.199 22 Y HN 0.537 nan 8.280 nan 0.000 0.450 23 M N 5.074 124.262 119.600 -0.687 0.000 2.433 23 M HA 0.409 4.887 4.480 -0.003 0.000 0.290 23 M C -1.570 174.381 176.300 -0.582 0.000 1.173 23 M CA -0.601 54.441 55.300 -0.429 0.000 0.905 23 M CB 2.895 35.356 32.600 -0.233 0.000 1.692 23 M HN 0.604 nan 8.290 nan 0.000 0.462 24 E N 2.193 122.230 120.200 -0.271 0.000 2.224 24 E HA 0.621 4.969 4.350 -0.003 0.000 0.265 24 E C -1.512 175.041 176.600 -0.080 0.000 0.878 24 E CA -0.776 55.549 56.400 -0.125 0.000 0.759 24 E CB 3.083 32.804 29.700 0.034 0.000 1.164 24 E HN 0.334 nan 8.360 nan 0.000 0.414 25 V N 1.525 121.449 119.914 0.016 0.000 2.577 25 V HA 0.584 4.702 4.120 -0.003 0.000 0.303 25 V C 0.248 176.247 176.094 -0.157 0.000 1.042 25 V CA -0.912 61.300 62.300 -0.146 0.000 0.872 25 V CB 1.898 33.606 31.823 -0.191 0.000 0.998 25 V HN 0.766 nan 8.190 nan 0.000 0.423 26 G N 2.775 111.337 108.800 -0.397 0.000 2.388 26 G HA2 0.685 4.644 3.960 -0.003 0.000 0.330 26 G HA3 0.685 4.644 3.960 -0.003 0.000 0.330 26 G C -1.681 172.944 174.900 -0.458 0.000 1.142 26 G CA -0.394 44.392 45.100 -0.523 0.000 0.908 26 G HN 0.502 nan 8.290 nan 0.000 0.473 27 Y N 0.372 120.729 120.300 0.095 0.000 2.391 27 Y HA 0.470 5.017 4.550 -0.005 0.000 0.341 27 Y C -0.154 175.853 175.900 0.179 0.000 0.965 27 Y CA -0.883 57.325 58.100 0.179 0.000 1.067 27 Y CB 2.806 41.253 38.460 -0.021 0.000 1.199 27 Y HN 0.321 nan 8.280 nan 0.000 0.450 28 V N 3.465 123.545 119.914 0.276 0.000 2.334 28 V HA 0.231 4.349 4.120 -0.003 0.000 0.281 28 V C -0.764 175.451 176.094 0.202 0.000 1.016 28 V CA -0.947 61.424 62.300 0.118 0.000 0.832 28 V CB 0.951 32.746 31.823 -0.046 0.000 0.999 28 V HN 0.896 nan 8.190 nan 0.000 0.439 29 D N 3.908 124.420 120.400 0.186 0.000 2.689 29 D HA -0.172 4.466 4.640 -0.003 0.000 0.237 29 D C 0.487 176.865 176.300 0.130 0.000 1.148 29 D CA 1.305 55.393 54.000 0.146 0.000 0.656 29 D CB -0.857 40.037 40.800 0.158 0.000 1.050 29 D HN 0.906 nan 8.370 nan 0.000 0.426 30 D N -2.269 118.205 120.400 0.123 0.000 3.012 30 D HA -0.191 4.447 4.640 -0.003 0.000 0.222 30 D C -0.236 176.199 176.300 0.226 0.000 1.167 30 D CA 1.547 55.574 54.000 0.045 0.000 0.854 30 D CB -1.581 39.184 40.800 -0.058 0.000 1.107 30 D HN 0.370 nan 8.370 nan 0.000 0.421 31 T N 0.701 115.471 114.554 0.359 0.000 2.786 31 T HA 0.269 4.617 4.350 -0.003 0.000 0.283 31 T C 0.138 175.054 174.700 0.361 0.000 0.992 31 T CA -0.598 61.729 62.100 0.379 0.000 0.954 31 T CB 2.223 71.305 68.868 0.357 0.000 0.934 31 T HN 0.093 nan 8.240 nan 0.000 0.440 32 E N 2.727 123.053 120.200 0.209 0.000 2.480 32 E HA 0.062 4.410 4.350 -0.003 0.000 0.258 32 E C 0.081 176.680 176.600 -0.002 0.000 0.984 32 E CA 0.037 56.318 56.400 -0.198 0.000 0.930 32 E CB 0.265 29.814 29.700 -0.252 0.000 0.936 32 E HN 0.686 nan 8.360 nan 0.000 0.466 33 F N 4.085 123.878 119.950 -0.262 0.000 2.711 33 F HA 0.245 4.770 4.527 -0.003 0.000 0.296 33 F C -0.397 175.267 175.800 -0.226 0.000 1.096 33 F CA -0.162 57.672 58.000 -0.277 0.000 1.280 33 F CB 0.212 39.036 39.000 -0.294 0.000 1.060 33 F HN 0.141 nan 8.300 nan 0.000 0.608 34 V N -0.455 119.017 119.914 -0.737 0.000 3.147 34 V HA 0.726 4.844 4.120 -0.003 0.000 0.306 34 V C -1.039 174.789 176.094 -0.444 0.000 1.209 34 V CA -1.198 60.808 62.300 -0.489 0.000 1.023 34 V CB 1.863 33.482 31.823 -0.340 0.000 1.059 34 V HN 0.486 nan 8.190 nan 0.000 0.435 35 R N 2.023 122.269 120.500 -0.424 0.000 2.535 35 R HA 0.608 4.946 4.340 -0.003 0.000 0.274 35 R C -2.543 173.451 176.300 -0.509 0.000 1.090 35 R CA -0.537 55.302 56.100 -0.435 0.000 0.930 35 R CB 2.236 32.353 30.300 -0.306 0.000 1.223 35 R HN 0.925 nan 8.270 nan 0.000 0.441 36 F N 3.844 123.391 119.950 -0.672 0.000 2.458 36 F HA 0.455 4.981 4.527 -0.002 0.000 0.336 36 F C -1.126 174.525 175.800 -0.249 0.000 1.114 36 F CA -0.479 57.246 58.000 -0.458 0.000 0.987 36 F CB 1.591 40.375 39.000 -0.361 0.000 1.130 36 F HN 0.498 nan 8.300 nan 0.000 0.458 37 D N 3.246 123.184 120.400 -0.771 0.000 2.549 37 D HA 0.147 4.785 4.640 -0.003 0.000 0.251 37 D C 0.436 176.311 176.300 -0.709 0.000 1.153 37 D CA -0.191 53.495 54.000 -0.524 0.000 0.861 37 D CB 2.040 42.650 40.800 -0.317 0.000 1.207 37 D HN 0.542 nan 8.370 nan 0.000 0.543 38 S N 2.436 117.904 115.700 -0.388 0.000 2.515 38 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 38 S C 0.699 175.234 174.600 -0.107 0.000 0.987 38 S CA 0.330 58.430 58.200 -0.167 0.000 0.936 38 S CB 0.002 63.350 63.200 0.247 0.000 0.766 38 S HN 0.331 nan 8.310 nan 0.000 0.528 39 D N 1.983 122.313 120.400 -0.117 0.000 3.085 39 D HA 0.673 5.312 4.640 -0.003 0.000 0.243 39 D C -0.076 176.163 176.300 -0.103 0.000 1.232 39 D CA 0.225 54.178 54.000 -0.079 0.000 0.913 39 D CB 0.329 41.095 40.800 -0.058 0.000 1.108 39 D HN 0.574 nan 8.370 nan 0.000 0.468 40 A N 0.092 122.838 122.820 -0.122 0.000 2.593 40 A HA 0.505 4.823 4.320 -0.003 0.000 0.290 40 A C 0.995 178.527 177.584 -0.086 0.000 1.126 40 A CA -0.667 51.301 52.037 -0.115 0.000 0.695 40 A CB 0.939 19.842 19.000 -0.162 0.000 1.290 40 A HN 0.183 nan 8.150 nan 0.000 0.414 41 E N 0.802 120.961 120.200 -0.068 0.000 2.507 41 E HA -0.347 4.002 4.350 -0.003 0.000 0.243 41 E C 0.494 177.076 176.600 -0.030 0.000 0.925 41 E CA 2.366 58.739 56.400 -0.045 0.000 1.067 41 E CB -0.398 29.275 29.700 -0.045 0.000 1.075 41 E HN 0.822 nan 8.360 nan 0.000 0.528 42 N N 1.371 120.054 118.700 -0.027 0.000 2.746 42 N HA 0.253 4.991 4.740 -0.003 0.000 0.250 42 N C -2.846 172.658 175.510 -0.010 0.000 1.146 42 N CA -2.316 50.735 53.050 0.001 0.000 0.828 42 N CB 1.380 39.874 38.487 0.011 0.000 1.158 42 N HN -0.021 nan 8.380 nan 0.000 0.519 43 P HA 0.037 nan 4.420 nan 0.000 0.261 43 P C -0.716 176.597 177.300 0.022 0.000 1.183 43 P CA 0.365 63.368 63.100 -0.161 0.000 0.761 43 P CB 0.510 32.002 31.700 -0.346 0.000 0.785 44 R N 2.317 122.804 120.500 -0.023 0.000 2.795 44 R HA 0.348 4.686 4.340 -0.003 0.000 0.275 44 R C -0.485 175.979 176.300 0.274 0.000 0.981 44 R CA -1.038 55.185 56.100 0.205 0.000 0.917 44 R CB 1.192 31.560 30.300 0.113 0.000 1.202 44 R HN 0.386 nan 8.270 nan 0.000 0.469 45 Y N 1.374 121.874 120.300 0.334 0.000 2.497 45 Y HA 0.026 4.575 4.550 -0.001 0.000 0.334 45 Y C 0.504 176.500 175.900 0.160 0.000 1.199 45 Y CA 1.138 59.438 58.100 0.333 0.000 1.425 45 Y CB 0.726 39.419 38.460 0.388 0.000 1.291 45 Y HN 0.255 nan 8.280 nan 0.000 0.562 46 E N 5.526 125.740 120.200 0.024 0.000 2.317 46 E HA 0.319 4.667 4.350 -0.003 0.000 0.270 46 E C -2.805 173.650 176.600 -0.242 0.000 0.885 46 E CA -2.300 53.958 56.400 -0.236 0.000 0.760 46 E CB 1.776 31.334 29.700 -0.236 0.000 1.227 46 E HN 0.288 nan 8.360 nan 0.000 0.434 47 P HA 0.225 nan 4.420 nan 0.000 0.276 47 P C 0.239 177.402 177.300 -0.228 0.000 1.235 47 P CA -0.258 62.688 63.100 -0.256 0.000 0.772 47 P CB 0.771 32.284 31.700 -0.311 0.000 0.871 48 R N 1.398 121.770 120.500 -0.214 0.000 2.437 48 R HA 0.471 4.809 4.340 -0.003 0.000 0.257 48 R C 0.138 176.328 176.300 -0.183 0.000 0.927 48 R CA -0.178 55.806 56.100 -0.193 0.000 1.078 48 R CB 0.456 30.638 30.300 -0.197 0.000 1.161 48 R HN 0.489 nan 8.270 nan 0.000 0.529 49 A N 0.814 123.469 122.820 -0.276 0.000 2.408 49 A HA 0.441 4.759 4.320 -0.003 0.000 0.295 49 A C 0.702 178.054 177.584 -0.387 0.000 1.040 49 A CA -0.655 51.166 52.037 -0.361 0.000 0.707 49 A CB 1.850 20.465 19.000 -0.642 0.000 1.235 49 A HN 0.016 nan 8.150 nan 0.000 0.418 50 R N 2.255 122.653 120.500 -0.169 0.000 2.154 50 R HA -0.157 4.181 4.340 -0.003 0.000 0.248 50 R C 1.557 177.868 176.300 0.019 0.000 1.155 50 R CA 2.930 58.996 56.100 -0.056 0.000 0.979 50 R CB -0.295 30.017 30.300 0.020 0.000 0.869 50 R HN 0.940 nan 8.270 nan 0.000 0.452 51 W N -1.592 119.763 121.300 0.092 0.000 2.611 51 W HA -0.034 4.624 4.660 -0.002 0.000 0.251 51 W C 0.688 177.302 176.519 0.158 0.000 1.265 51 W CA 0.038 57.446 57.345 0.106 0.000 1.295 51 W CB -0.591 28.923 29.460 0.089 0.000 1.129 51 W HN 0.053 nan 8.180 nan 0.000 0.630 52 M N 1.331 120.858 119.600 -0.122 0.000 2.506 52 M HA -0.007 4.471 4.480 -0.003 0.000 0.260 52 M C 1.530 178.012 176.300 0.304 0.000 1.104 52 M CA 0.883 56.227 55.300 0.074 0.000 1.112 52 M CB -0.824 31.778 32.600 0.004 0.000 1.401 52 M HN 0.110 nan 8.290 nan 0.000 0.473 53 E N 0.122 120.433 120.200 0.184 0.000 2.401 53 E HA -0.192 4.156 4.350 -0.003 0.000 0.199 53 E C 1.770 178.514 176.600 0.241 0.000 1.023 53 E CA 0.652 57.164 56.400 0.186 0.000 0.859 53 E CB -0.002 29.733 29.700 0.059 0.000 0.780 53 E HN 0.614 nan 8.360 nan 0.000 0.523 54 Q N 0.586 120.529 119.800 0.238 0.000 2.167 54 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 54 Q C 0.350 176.475 176.000 0.207 0.000 0.970 54 Q CA 0.579 56.504 55.803 0.203 0.000 0.855 54 Q CB 0.086 28.944 28.738 0.199 0.000 0.911 54 Q HN 0.196 nan 8.270 nan 0.000 0.438 55 E N 1.171 121.507 120.200 0.226 0.000 2.384 55 E HA 0.150 4.498 4.350 -0.003 0.000 0.266 55 E C 0.109 176.890 176.600 0.301 0.000 1.012 55 E CA 0.175 56.636 56.400 0.101 0.000 0.901 55 E CB 0.822 30.304 29.700 -0.364 0.000 0.967 55 E HN 0.205 nan 8.360 nan 0.000 0.435 56 G N 2.858 111.793 108.800 0.226 0.000 2.547 56 G HA2 0.217 4.175 3.960 -0.003 0.000 0.291 56 G HA3 0.217 4.175 3.960 -0.003 0.000 0.291 56 G C -1.506 173.611 174.900 0.361 0.000 1.211 56 G CA -1.088 44.183 45.100 0.286 0.000 0.950 56 G HN 0.257 nan 8.290 nan 0.000 0.504 57 P HA -0.226 nan 4.420 nan 0.000 0.219 57 P C 1.268 178.720 177.300 0.252 0.000 1.158 57 P CA 1.642 64.940 63.100 0.330 0.000 0.895 57 P CB 0.222 32.043 31.700 0.201 0.000 0.792 58 E N -0.958 119.343 120.200 0.168 0.000 2.035 58 E HA -0.244 4.105 4.350 -0.003 0.000 0.204 58 E C 2.143 178.771 176.600 0.048 0.000 1.025 58 E CA 1.398 57.858 56.400 0.101 0.000 0.835 58 E CB -1.672 28.084 29.700 0.093 0.000 0.764 58 E HN 0.304 nan 8.360 nan 0.000 0.457 59 Y N -0.133 120.091 120.300 -0.126 0.000 2.029 59 Y HA -0.348 4.200 4.550 -0.004 0.000 0.269 59 Y C 2.031 177.677 175.900 -0.424 0.000 1.201 59 Y CA 2.248 60.132 58.100 -0.360 0.000 1.115 59 Y CB -0.597 37.514 38.460 -0.581 0.000 0.945 59 Y HN 0.142 nan 8.280 nan 0.000 0.497 60 W N 0.028 121.431 121.300 0.173 0.000 2.358 60 W HA -0.151 4.508 4.660 -0.003 0.000 0.303 60 W C 2.541 179.048 176.519 -0.020 0.000 1.208 60 W CA 1.249 58.648 57.345 0.091 0.000 1.274 60 W CB -0.630 28.934 29.460 0.174 0.000 1.138 60 W HN 0.109 nan 8.180 nan 0.000 0.515 61 E N 0.738 121.046 120.200 0.179 0.000 2.077 61 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 61 E C 2.229 178.807 176.600 -0.035 0.000 0.989 61 E CA 1.424 57.877 56.400 0.088 0.000 0.800 61 E CB -0.046 29.703 29.700 0.081 0.000 0.746 61 E HN -0.043 nan 8.360 nan 0.000 0.452 62 R N 0.538 120.954 120.500 -0.139 0.000 2.090 62 R HA -0.015 4.323 4.340 -0.003 0.000 0.228 62 R C 1.948 178.038 176.300 -0.350 0.000 1.110 62 R CA 0.936 56.902 56.100 -0.223 0.000 0.973 62 R CB -0.616 29.536 30.300 -0.246 0.000 0.869 62 R HN 0.234 nan 8.270 nan 0.000 0.440 63 E N 0.459 120.346 120.200 -0.522 0.000 2.152 63 E HA -0.041 4.307 4.350 -0.003 0.000 0.192 63 E C 1.843 178.147 176.600 -0.493 0.000 0.983 63 E CA 1.157 57.098 56.400 -0.765 0.000 0.818 63 E CB -0.350 28.608 29.700 -1.238 0.000 0.758 63 E HN 0.254 nan 8.360 nan 0.000 0.467 64 T N 1.275 115.759 114.554 -0.117 0.000 2.708 64 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 64 T C 1.906 176.595 174.700 -0.018 0.000 1.037 64 T CA 1.549 63.722 62.100 0.123 0.000 1.146 64 T CB -0.126 68.875 68.868 0.221 0.000 0.865 64 T HN 0.029 nan 8.240 nan 0.000 0.435 65 Q N 1.316 121.078 119.800 -0.063 0.000 2.050 65 Q HA -0.049 4.289 4.340 -0.003 0.000 0.202 65 Q C 2.230 178.147 176.000 -0.138 0.000 0.980 65 Q CA 1.646 57.403 55.803 -0.076 0.000 0.840 65 Q CB -0.243 28.453 28.738 -0.069 0.000 0.898 65 Q HN 0.411 nan 8.270 nan 0.000 0.424 66 K N -0.816 119.464 120.400 -0.200 0.000 2.063 66 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 66 K C 1.867 178.327 176.600 -0.233 0.000 1.048 66 K CA 1.306 57.460 56.287 -0.222 0.000 0.928 66 K CB -0.272 32.055 32.500 -0.288 0.000 0.713 66 K HN 0.248 nan 8.250 nan 0.000 0.442 67 A N 1.885 124.525 122.820 -0.298 0.000 1.908 67 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 67 A C 1.884 179.158 177.584 -0.516 0.000 1.181 67 A CA 1.708 53.478 52.037 -0.444 0.000 0.627 67 A CB -0.342 18.168 19.000 -0.817 0.000 0.818 67 A HN 0.346 nan 8.150 nan 0.000 0.445 68 K N -0.776 119.412 120.400 -0.353 0.000 2.097 68 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 68 K C 2.106 178.609 176.600 -0.162 0.000 1.050 68 K CA 1.098 57.285 56.287 -0.166 0.000 0.938 68 K CB -0.434 32.061 32.500 -0.008 0.000 0.718 68 K HN 0.453 nan 8.250 nan 0.000 0.442 69 G N 2.015 110.721 108.800 -0.158 0.000 2.402 69 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 69 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 69 G C 1.387 176.191 174.900 -0.160 0.000 1.162 69 G CA 0.470 45.489 45.100 -0.136 0.000 0.777 69 G HN 0.190 nan 8.290 nan 0.000 0.539 70 N N 0.591 119.187 118.700 -0.174 0.000 2.120 70 N HA -0.101 4.638 4.740 -0.003 0.000 0.188 70 N C 2.021 177.354 175.510 -0.294 0.000 1.024 70 N CA 1.234 54.219 53.050 -0.108 0.000 0.852 70 N CB -0.385 38.141 38.487 0.066 0.000 1.003 70 N HN 0.592 nan 8.380 nan 0.000 0.424 71 E N 0.504 120.296 120.200 -0.679 0.000 2.097 71 E HA -0.283 4.065 4.350 -0.003 0.000 0.196 71 E C 1.804 178.230 176.600 -0.289 0.000 1.000 71 E CA 1.292 57.185 56.400 -0.844 0.000 0.804 71 E CB 0.038 29.472 29.700 -0.443 0.000 0.740 71 E HN 0.183 nan 8.360 nan 0.000 0.454 72 Q N 0.511 120.201 119.800 -0.182 0.000 2.084 72 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 72 Q C 2.115 178.053 176.000 -0.102 0.000 0.978 72 Q CA 2.143 57.885 55.803 -0.102 0.000 0.844 72 Q CB -0.637 28.049 28.738 -0.087 0.000 0.898 72 Q HN 0.193 nan 8.270 nan 0.000 0.426 73 S N -1.200 114.412 115.700 -0.146 0.000 2.382 73 S HA -0.096 4.372 4.470 -0.003 0.000 0.228 73 S C 1.545 175.984 174.600 -0.268 0.000 1.027 73 S CA 1.101 59.173 58.200 -0.215 0.000 0.991 73 S CB -0.406 62.616 63.200 -0.295 0.000 0.823 73 S HN 0.490 nan 8.310 nan 0.000 0.469 74 F N 1.284 121.177 119.950 -0.094 0.000 2.259 74 F HA 0.234 4.760 4.527 -0.001 0.000 0.298 74 F C 2.518 178.313 175.800 -0.008 0.000 1.088 74 F CA 0.725 58.718 58.000 -0.012 0.000 1.358 74 F CB -0.251 38.770 39.000 0.035 0.000 1.040 74 F HN 0.088 nan 8.300 nan 0.000 0.505 75 R N -0.177 120.381 120.500 0.098 0.000 2.081 75 R HA -0.119 4.220 4.340 -0.003 0.000 0.235 75 R C 2.182 178.489 176.300 0.012 0.000 1.131 75 R CA 1.337 57.473 56.100 0.059 0.000 0.960 75 R CB -0.766 29.550 30.300 0.028 0.000 0.856 75 R HN 0.109 nan 8.270 nan 0.000 0.436 76 V N 1.263 121.156 119.914 -0.035 0.000 2.343 76 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 76 V C 1.496 177.532 176.094 -0.097 0.000 1.051 76 V CA 1.941 64.200 62.300 -0.069 0.000 1.036 76 V CB -0.451 31.319 31.823 -0.089 0.000 0.654 76 V HN 0.296 nan 8.190 nan 0.000 0.451 77 D N 0.294 120.633 120.400 -0.103 0.000 2.104 77 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 77 D C 2.131 178.361 176.300 -0.117 0.000 0.994 77 D CA 1.343 55.264 54.000 -0.131 0.000 0.830 77 D CB -0.343 40.407 40.800 -0.083 0.000 0.959 77 D HN 0.349 nan 8.370 nan 0.000 0.452 78 L N 0.404 121.627 121.223 0.001 0.000 2.042 78 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 78 L C 2.639 179.485 176.870 -0.040 0.000 1.076 78 L CA 1.240 56.100 54.840 0.033 0.000 0.749 78 L CB -0.281 41.852 42.059 0.123 0.000 0.893 78 L HN -0.032 nan 8.230 nan 0.000 0.432 79 R N -0.689 119.777 120.500 -0.056 0.000 2.066 79 R HA -0.115 4.224 4.340 -0.003 0.000 0.232 79 R C 2.310 178.515 176.300 -0.159 0.000 1.131 79 R CA 1.868 57.923 56.100 -0.075 0.000 0.955 79 R CB -0.834 29.433 30.300 -0.056 0.000 0.851 79 R HN 0.330 nan 8.270 nan 0.000 0.432 80 T N 1.979 116.385 114.554 -0.247 0.000 2.720 80 T HA -0.113 4.235 4.350 -0.003 0.000 0.268 80 T C 1.866 176.179 174.700 -0.646 0.000 1.037 80 T CA 1.125 62.954 62.100 -0.452 0.000 1.144 80 T CB -0.154 68.398 68.868 -0.527 0.000 0.864 80 T HN 0.153 nan 8.240 nan 0.000 0.444 81 L N 0.328 121.241 121.223 -0.518 0.000 2.291 81 L HA 0.045 4.383 4.340 -0.003 0.000 0.214 81 L C 2.334 179.133 176.870 -0.118 0.000 1.120 81 L CA 0.641 55.225 54.840 -0.426 0.000 0.799 81 L CB -0.557 41.091 42.059 -0.684 0.000 0.925 81 L HN 0.283 nan 8.230 nan 0.000 0.446 82 L N -0.559 120.595 121.223 -0.115 0.000 2.093 82 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 82 L C 2.655 179.533 176.870 0.013 0.000 1.085 82 L CA 1.347 56.173 54.840 -0.024 0.000 0.755 82 L CB -1.077 40.969 42.059 -0.021 0.000 0.904 82 L HN 0.299 nan 8.230 nan 0.000 0.435 83 G N -0.877 107.891 108.800 -0.054 0.000 2.414 83 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.215 83 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.215 83 G C 1.333 176.282 174.900 0.082 0.000 1.188 83 G CA 0.375 45.471 45.100 -0.007 0.000 0.783 83 G HN 0.162 nan 8.290 nan 0.000 0.537 84 Y N 0.149 120.381 120.300 -0.112 0.000 2.151 84 Y HA -0.099 4.450 4.550 -0.003 0.000 0.284 84 Y C 2.238 177.972 175.900 -0.277 0.000 1.166 84 Y CA 0.365 58.320 58.100 -0.241 0.000 1.163 84 Y CB -1.016 37.211 38.460 -0.389 0.000 0.974 84 Y HN 0.334 nan 8.280 nan 0.000 0.511 85 Y N -0.312 120.065 120.300 0.128 0.000 2.468 85 Y HA 0.139 4.688 4.550 -0.001 0.000 0.268 85 Y C 0.834 176.773 175.900 0.065 0.000 1.177 85 Y CA -0.259 57.900 58.100 0.099 0.000 1.265 85 Y CB -0.498 38.039 38.460 0.130 0.000 1.103 85 Y HN 0.093 nan 8.280 nan 0.000 0.522 86 N N 1.778 120.573 118.700 0.159 0.000 2.688 86 N HA -0.244 4.495 4.740 -0.003 0.000 0.258 86 N C -0.969 174.610 175.510 0.114 0.000 1.016 86 N CA 0.574 53.688 53.050 0.107 0.000 0.747 86 N CB -0.798 37.740 38.487 0.085 0.000 0.895 86 N HN 0.519 nan 8.380 nan 0.000 0.543 87 Q N -0.249 119.615 119.800 0.106 0.000 2.301 87 Q HA 0.485 4.823 4.340 -0.003 0.000 0.267 87 Q C -0.038 176.015 176.000 0.089 0.000 1.035 87 Q CA -0.805 55.056 55.803 0.097 0.000 0.856 87 Q CB 1.609 30.373 28.738 0.043 0.000 1.337 87 Q HN 0.387 nan 8.270 nan 0.000 0.450 88 S N 0.404 116.172 115.700 0.114 0.000 2.579 88 S HA 0.033 4.501 4.470 -0.003 0.000 0.275 88 S C 0.609 175.277 174.600 0.113 0.000 1.345 88 S CA 0.016 58.276 58.200 0.099 0.000 1.031 88 S CB 0.577 63.831 63.200 0.090 0.000 0.892 88 S HN 0.589 nan 8.310 nan 0.000 0.529 89 K N 2.331 122.779 120.400 0.080 0.000 2.432 89 K HA 0.070 4.388 4.320 -0.003 0.000 0.196 89 K C 1.800 178.448 176.600 0.081 0.000 1.038 89 K CA 0.725 57.059 56.287 0.078 0.000 0.986 89 K CB -0.245 32.285 32.500 0.050 0.000 0.782 89 K HN 0.769 nan 8.250 nan 0.000 0.485 90 G N 0.628 109.472 108.800 0.073 0.000 2.777 90 G HA2 0.011 3.969 3.960 -0.003 0.000 0.211 90 G HA3 0.011 3.969 3.960 -0.003 0.000 0.211 90 G C 0.536 175.461 174.900 0.041 0.000 1.149 90 G CA -0.009 45.122 45.100 0.051 0.000 0.785 90 G HN 0.272 nan 8.290 nan 0.000 0.536 91 G N -0.185 108.655 108.800 0.067 0.000 2.425 91 G HA2 0.415 4.373 3.960 -0.003 0.000 0.302 91 G HA3 0.415 4.373 3.960 -0.003 0.000 0.302 91 G C -0.312 174.516 174.900 -0.121 0.000 1.159 91 G CA -0.058 45.016 45.100 -0.045 0.000 0.865 91 G HN 0.196 nan 8.290 nan 0.000 0.515 92 S N 0.273 115.814 115.700 -0.264 0.000 2.499 92 S HA 0.506 4.974 4.470 -0.003 0.000 0.279 92 S C -0.417 173.906 174.600 -0.462 0.000 1.219 92 S CA -0.698 57.376 58.200 -0.211 0.000 1.062 92 S CB 0.198 63.319 63.200 -0.131 0.000 0.978 92 S HN 0.584 nan 8.310 nan 0.000 0.489 93 H N 1.907 120.969 119.070 -0.014 0.000 2.928 93 H HA 0.453 5.008 4.556 -0.001 0.000 0.371 93 H C -0.766 174.546 175.328 -0.027 0.000 1.186 93 H CA -0.643 55.359 56.048 -0.076 0.000 1.134 93 H CB 1.998 31.737 29.762 -0.038 0.000 1.824 93 H HN 0.540 nan 8.280 nan 0.000 0.554 94 T N 2.572 117.140 114.554 0.024 0.000 2.824 94 T HA 0.493 4.841 4.350 -0.003 0.000 0.282 94 T C 0.336 175.127 174.700 0.151 0.000 0.993 94 T CA -0.583 61.553 62.100 0.061 0.000 0.967 94 T CB 1.053 69.917 68.868 -0.007 0.000 0.960 94 T HN 0.288 nan 8.240 nan 0.000 0.441 95 I N 2.953 123.644 120.570 0.201 0.000 2.406 95 I HA 0.418 4.586 4.170 -0.003 0.000 0.290 95 I C -0.181 175.997 176.117 0.102 0.000 0.999 95 I CA -0.735 60.717 61.300 0.253 0.000 1.124 95 I CB 1.891 40.104 38.000 0.355 0.000 1.289 95 I HN 0.448 nan 8.210 nan 0.000 0.441 96 Q N 4.545 124.396 119.800 0.085 0.000 2.394 96 Q HA 0.768 5.106 4.340 -0.003 0.000 0.273 96 Q C -1.449 174.502 176.000 -0.082 0.000 1.089 96 Q CA -0.793 54.994 55.803 -0.026 0.000 0.812 96 Q CB 3.603 32.336 28.738 -0.009 0.000 1.353 96 Q HN 0.381 nan 8.270 nan 0.000 0.438 97 V N 2.193 121.996 119.914 -0.186 0.000 2.925 97 V HA 0.582 4.700 4.120 -0.003 0.000 0.311 97 V C -0.926 175.047 176.094 -0.201 0.000 1.104 97 V CA -0.702 61.445 62.300 -0.255 0.000 0.954 97 V CB 2.137 33.729 31.823 -0.384 0.000 1.022 97 V HN 0.642 nan 8.190 nan 0.000 0.427 98 I N 2.647 123.118 120.570 -0.164 0.000 2.439 98 I HA 0.596 4.764 4.170 -0.003 0.000 0.285 98 I C -0.417 175.737 176.117 0.062 0.000 1.021 98 I CA -0.172 60.987 61.300 -0.234 0.000 1.091 98 I CB 1.923 39.632 38.000 -0.485 0.000 1.242 98 I HN 0.609 nan 8.210 nan 0.000 0.439 99 S N 4.177 119.993 115.700 0.193 0.000 2.571 99 S HA 0.964 5.432 4.470 -0.003 0.000 0.284 99 S C -0.435 174.458 174.600 0.487 0.000 1.128 99 S CA -0.066 58.340 58.200 0.344 0.000 0.970 99 S CB 1.771 65.148 63.200 0.296 0.000 1.039 99 S HN 1.028 nan 8.310 nan 0.000 0.485 100 G N 1.613 110.740 108.800 0.544 0.000 2.344 100 G HA2 0.443 4.401 3.960 -0.003 0.000 0.282 100 G HA3 0.443 4.401 3.960 -0.003 0.000 0.282 100 G C -0.900 174.311 174.900 0.519 0.000 1.281 100 G CA 0.088 45.533 45.100 0.575 0.000 0.877 100 G HN 1.818 nan 8.290 nan 0.000 0.494 101 c N -1.058 117.808 118.600 0.443 0.000 3.173 101 c HA 0.952 5.520 4.570 -0.003 0.000 0.310 101 c C -0.845 173.432 174.090 0.311 0.000 1.306 101 c CA -0.638 55.871 56.329 0.300 0.000 1.426 101 c CB 1.296 43.908 42.510 0.169 0.000 1.800 101 c HN 1.263 nan 8.230 nan 0.000 0.470 102 E N 1.190 121.526 120.200 0.226 0.000 2.256 102 E HA 0.707 5.056 4.350 -0.003 0.000 0.268 102 E C -0.701 175.970 176.600 0.120 0.000 0.877 102 E CA -0.617 55.906 56.400 0.205 0.000 0.757 102 E CB 2.086 31.934 29.700 0.247 0.000 1.183 102 E HN 1.273 nan 8.360 nan 0.000 0.418 103 V N 0.026 120.015 119.914 0.125 0.000 3.177 103 V HA 0.904 5.022 4.120 -0.003 0.000 0.319 103 V C 0.414 176.564 176.094 0.095 0.000 1.125 103 V CA -0.161 62.193 62.300 0.090 0.000 1.029 103 V CB 1.257 33.130 31.823 0.085 0.000 1.119 103 V HN 0.798 nan 8.190 nan 0.000 0.452 104 G N -0.481 108.361 108.800 0.070 0.000 2.613 104 G HA2 0.448 4.406 3.960 -0.003 0.000 0.303 104 G HA3 0.448 4.406 3.960 -0.003 0.000 0.303 104 G C 0.590 175.544 174.900 0.089 0.000 1.312 104 G CA 0.130 45.269 45.100 0.064 0.000 1.036 104 G HN 0.844 nan 8.290 nan 0.000 0.513 105 S N -0.106 115.639 115.700 0.074 0.000 2.419 105 S HA -0.123 4.345 4.470 -0.003 0.000 0.233 105 S C 1.845 176.468 174.600 0.038 0.000 1.016 105 S CA 1.734 59.980 58.200 0.078 0.000 0.974 105 S CB -0.177 63.053 63.200 0.049 0.000 0.786 105 S HN 0.724 nan 8.310 nan 0.000 0.492 106 D N -0.312 120.102 120.400 0.023 0.000 2.349 106 D HA 0.182 4.820 4.640 -0.003 0.000 0.224 106 D C 1.270 177.567 176.300 -0.005 0.000 1.029 106 D CA 0.817 54.819 54.000 0.004 0.000 0.879 106 D CB -0.672 40.129 40.800 0.001 0.000 0.906 106 D HN 0.373 nan 8.370 nan 0.000 0.528 107 G N 0.188 108.989 108.800 0.002 0.000 2.176 107 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.253 107 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.253 107 G C 0.335 175.232 174.900 -0.005 0.000 0.979 107 G CA -0.060 45.033 45.100 -0.012 0.000 0.641 107 G HN 0.451 nan 8.290 nan 0.000 0.530 108 R N -0.282 120.219 120.500 0.002 0.000 2.441 108 R HA 0.484 4.823 4.340 -0.003 0.000 0.284 108 R C 0.403 176.709 176.300 0.009 0.000 1.070 108 R CA -0.843 55.257 56.100 -0.000 0.000 1.047 108 R CB 0.843 31.141 30.300 -0.003 0.000 1.016 108 R HN 0.225 nan 8.270 nan 0.000 0.477 109 L N 3.852 125.077 121.223 0.002 0.000 2.534 109 L HA -0.037 4.301 4.340 -0.003 0.000 0.271 109 L C 0.431 177.300 176.870 -0.001 0.000 1.178 109 L CA 0.912 55.755 54.840 0.004 0.000 0.907 109 L CB 0.296 42.350 42.059 -0.009 0.000 1.164 109 L HN 0.705 nan 8.230 nan 0.000 0.482 110 L N 4.174 125.402 121.223 0.008 0.000 2.316 110 L HA 0.307 4.645 4.340 -0.003 0.000 0.207 110 L C 0.831 177.679 176.870 -0.036 0.000 1.070 110 L CA 0.061 54.901 54.840 -0.000 0.000 0.820 110 L CB 0.126 42.199 42.059 0.024 0.000 0.992 110 L HN 0.682 nan 8.230 nan 0.000 0.466 111 R N -0.865 119.596 120.500 -0.064 0.000 2.604 111 R HA 0.459 4.797 4.340 -0.003 0.000 0.261 111 R C -1.247 174.858 176.300 -0.326 0.000 1.080 111 R CA -0.376 55.602 56.100 -0.203 0.000 0.917 111 R CB 1.789 31.946 30.300 -0.239 0.000 1.252 111 R HN 0.003 nan 8.270 nan 0.000 0.456 112 G N 2.352 110.925 108.800 -0.378 0.000 2.416 112 G HA2 0.593 4.552 3.960 -0.003 0.000 0.329 112 G HA3 0.593 4.552 3.960 -0.003 0.000 0.329 112 G C -1.704 172.947 174.900 -0.415 0.000 1.173 112 G CA -0.318 44.618 45.100 -0.273 0.000 0.929 112 G HN 0.384 nan 8.290 nan 0.000 0.475 113 Y N -0.192 120.202 120.300 0.157 0.000 2.425 113 Y HA 0.598 5.147 4.550 -0.002 0.000 0.344 113 Y C 0.151 176.180 175.900 0.215 0.000 0.969 113 Y CA -0.918 57.280 58.100 0.164 0.000 1.052 113 Y CB 3.048 41.599 38.460 0.153 0.000 1.215 113 Y HN 0.483 nan 8.280 nan 0.000 0.451 114 Q N 3.326 123.358 119.800 0.388 0.000 3.345 114 Q HA 0.267 4.605 4.340 -0.003 0.000 0.204 114 Q C -1.903 174.405 176.000 0.513 0.000 0.847 114 Q CA -0.550 55.510 55.803 0.427 0.000 0.780 114 Q CB 0.835 29.839 28.738 0.445 0.000 1.426 114 Q HN 0.719 nan 8.270 nan 0.000 0.460 115 Q N 1.605 121.655 119.800 0.417 0.000 2.340 115 Q HA 0.551 4.889 4.340 -0.003 0.000 0.268 115 Q C -1.100 175.146 176.000 0.409 0.000 1.031 115 Q CA -0.943 55.116 55.803 0.427 0.000 0.804 115 Q CB 1.837 30.743 28.738 0.281 0.000 1.286 115 Q HN 0.341 nan 8.270 nan 0.000 0.448 116 Y N 0.539 121.031 120.300 0.320 0.000 2.487 116 Y HA 0.769 5.318 4.550 -0.002 0.000 0.337 116 Y C -0.283 175.789 175.900 0.288 0.000 1.076 116 Y CA -0.665 57.618 58.100 0.305 0.000 1.115 116 Y CB 2.521 41.193 38.460 0.354 0.000 1.235 116 Y HN 0.876 nan 8.280 nan 0.000 0.468 117 A N 1.888 124.936 122.820 0.380 0.000 2.515 117 A HA 0.662 4.980 4.320 -0.003 0.000 0.298 117 A C -2.459 175.326 177.584 0.335 0.000 1.059 117 A CA -0.640 51.594 52.037 0.327 0.000 0.698 117 A CB 1.184 20.301 19.000 0.196 0.000 1.289 117 A HN 0.593 nan 8.150 nan 0.000 0.404 118 Y N 1.258 121.658 120.300 0.166 0.000 2.376 118 Y HA 0.444 4.993 4.550 -0.001 0.000 0.340 118 Y C -0.190 175.741 175.900 0.053 0.000 0.965 118 Y CA -0.977 57.169 58.100 0.076 0.000 1.078 118 Y CB 1.252 39.738 38.460 0.044 0.000 1.193 118 Y HN 0.883 nan 8.280 nan 0.000 0.452 119 D N 4.498 124.703 120.400 -0.325 0.000 2.692 119 D HA -0.193 4.445 4.640 -0.003 0.000 0.233 119 D C 1.251 177.490 176.300 -0.102 0.000 1.172 119 D CA 1.994 55.824 54.000 -0.283 0.000 0.636 119 D CB -1.061 39.466 40.800 -0.455 0.000 1.028 119 D HN 1.203 nan 8.370 nan 0.000 0.419 120 G N -2.114 106.673 108.800 -0.022 0.000 2.205 120 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.261 120 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.261 120 G C 0.574 175.503 174.900 0.048 0.000 0.980 120 G CA 0.480 45.587 45.100 0.012 0.000 0.632 120 G HN 0.634 nan 8.290 nan 0.000 0.533 121 C N 1.511 120.859 119.300 0.080 0.000 2.435 121 C HA 0.639 5.097 4.460 -0.003 0.000 0.333 121 C C 0.250 175.354 174.990 0.190 0.000 1.202 121 C CA -1.348 57.741 59.018 0.118 0.000 1.830 121 C CB 1.404 29.214 27.740 0.116 0.000 2.326 121 C HN 0.464 nan 8.230 nan 0.000 0.507 122 D N 0.343 120.847 120.400 0.174 0.000 2.472 122 D HA 0.019 4.657 4.640 -0.003 0.000 0.237 122 D C -0.055 176.418 176.300 0.289 0.000 1.141 122 D CA 0.533 54.662 54.000 0.216 0.000 0.875 122 D CB 0.725 41.622 40.800 0.162 0.000 1.192 122 D HN 0.747 nan 8.370 nan 0.000 0.450 123 Y N 1.919 122.340 120.300 0.201 0.000 2.740 123 Y HA 0.375 4.923 4.550 -0.003 0.000 0.257 123 Y C 0.157 176.126 175.900 0.115 0.000 1.064 123 Y CA 0.025 58.236 58.100 0.183 0.000 1.351 123 Y CB 0.772 39.370 38.460 0.230 0.000 1.439 123 Y HN 0.412 nan 8.280 nan 0.000 0.488 124 I N 0.679 121.415 120.570 0.276 0.000 2.841 124 I HA 0.653 4.822 4.170 -0.003 0.000 0.298 124 I C -1.886 174.468 176.117 0.396 0.000 1.304 124 I CA -0.968 60.431 61.300 0.166 0.000 1.019 124 I CB 2.078 40.034 38.000 -0.073 0.000 1.282 124 I HN 0.171 nan 8.210 nan 0.000 0.432 125 A N 5.933 129.013 122.820 0.432 0.000 2.515 125 A HA 0.676 4.994 4.320 -0.003 0.000 0.298 125 A C -1.882 176.006 177.584 0.506 0.000 1.059 125 A CA -0.529 51.796 52.037 0.480 0.000 0.698 125 A CB 1.725 20.912 19.000 0.312 0.000 1.289 125 A HN 0.641 nan 8.150 nan 0.000 0.404 126 L N 2.116 123.573 121.223 0.389 0.000 2.313 126 L HA 0.300 4.638 4.340 -0.003 0.000 0.282 126 L C 0.292 177.118 176.870 -0.073 0.000 1.092 126 L CA 0.176 54.955 54.840 -0.101 0.000 0.831 126 L CB -0.298 41.600 42.059 -0.268 0.000 1.159 126 L HN 0.782 nan 8.230 nan 0.000 0.442 127 N N 3.356 121.976 118.700 -0.133 0.000 2.297 127 N HA -0.025 4.713 4.740 -0.003 0.000 0.232 127 N C 0.676 176.127 175.510 -0.098 0.000 1.311 127 N CA -0.250 52.757 53.050 -0.072 0.000 0.897 127 N CB 0.434 38.883 38.487 -0.064 0.000 1.137 127 N HN 0.630 nan 8.380 nan 0.000 0.449 128 E N 0.931 121.092 120.200 -0.064 0.000 2.130 128 E HA -0.242 4.106 4.350 -0.003 0.000 0.196 128 E C 1.079 177.627 176.600 -0.088 0.000 0.998 128 E CA 1.422 57.776 56.400 -0.077 0.000 0.806 128 E CB -0.325 29.347 29.700 -0.047 0.000 0.738 128 E HN 0.675 nan 8.360 nan 0.000 0.459 129 D N 0.453 120.803 120.400 -0.084 0.000 2.310 129 D HA -0.172 4.466 4.640 -0.003 0.000 0.212 129 D C 1.120 177.357 176.300 -0.105 0.000 0.965 129 D CA 0.314 54.266 54.000 -0.081 0.000 0.879 129 D CB -0.370 40.389 40.800 -0.070 0.000 0.921 129 D HN 0.197 nan 8.370 nan 0.000 0.510 130 L N -1.739 119.394 121.223 -0.150 0.000 4.089 130 L HA -0.277 4.061 4.340 -0.003 0.000 0.408 130 L C 0.892 177.639 176.870 -0.205 0.000 1.184 130 L CA 0.753 55.486 54.840 -0.179 0.000 0.947 130 L CB -1.700 40.292 42.059 -0.110 0.000 2.066 130 L HN 0.209 nan 8.230 nan 0.000 0.851 131 K N -1.172 119.090 120.400 -0.229 0.000 2.548 131 K HA 0.167 4.485 4.320 -0.003 0.000 0.209 131 K C 0.755 177.209 176.600 -0.243 0.000 1.420 131 K CA 0.939 57.113 56.287 -0.189 0.000 0.985 131 K CB 1.181 33.624 32.500 -0.094 0.000 1.249 131 K HN 0.445 nan 8.250 nan 0.000 0.557 132 T N -1.544 112.842 114.554 -0.280 0.000 2.942 132 T HA 0.564 4.912 4.350 -0.003 0.000 0.289 132 T C -1.014 173.475 174.700 -0.352 0.000 1.044 132 T CA -0.809 61.166 62.100 -0.209 0.000 1.023 132 T CB 1.294 70.133 68.868 -0.047 0.000 1.123 132 T HN 0.063 nan 8.240 nan 0.000 0.512 133 W N 0.156 121.504 121.300 0.079 0.000 2.689 133 W HA 0.567 5.225 4.660 -0.004 0.000 0.340 133 W C -0.349 176.201 176.519 0.051 0.000 1.060 133 W CA -0.785 56.617 57.345 0.093 0.000 1.218 133 W CB 1.887 31.416 29.460 0.116 0.000 1.410 133 W HN 0.565 nan 8.180 nan 0.000 0.528 134 T N 2.613 117.346 114.554 0.299 0.000 2.788 134 T HA 0.588 4.936 4.350 -0.003 0.000 0.296 134 T C -0.072 174.699 174.700 0.119 0.000 1.009 134 T CA -0.452 61.747 62.100 0.166 0.000 0.949 134 T CB 0.540 69.484 68.868 0.127 0.000 0.946 134 T HN 0.495 nan 8.240 nan 0.000 0.453 135 A N 2.310 125.149 122.820 0.033 0.000 2.331 135 A HA 0.727 5.045 4.320 -0.003 0.000 0.283 135 A C 1.299 178.837 177.584 -0.077 0.000 1.142 135 A CA -0.486 51.495 52.037 -0.093 0.000 0.812 135 A CB 0.397 19.303 19.000 -0.157 0.000 1.074 135 A HN 0.946 nan 8.150 nan 0.000 0.497 136 A N 1.840 124.592 122.820 -0.113 0.000 2.044 136 A HA 0.381 4.700 4.320 -0.003 0.000 0.213 136 A C 0.572 178.130 177.584 -0.043 0.000 1.169 136 A CA 1.417 53.432 52.037 -0.037 0.000 0.724 136 A CB -0.180 18.836 19.000 0.027 0.000 0.840 136 A HN 0.922 nan 8.150 nan 0.000 0.463 137 D N -3.913 116.419 120.400 -0.113 0.000 2.752 137 D HA 0.305 4.943 4.640 -0.003 0.000 0.313 137 D C 0.582 176.784 176.300 -0.163 0.000 1.225 137 D CA -0.662 53.292 54.000 -0.076 0.000 0.976 137 D CB -0.133 40.686 40.800 0.033 0.000 1.443 137 D HN -0.179 nan 8.370 nan 0.000 0.515 138 M N 0.021 119.536 119.600 -0.143 0.000 2.159 138 M HA 0.020 4.498 4.480 -0.003 0.000 0.263 138 M C 1.987 178.094 176.300 -0.322 0.000 1.063 138 M CA 1.819 56.998 55.300 -0.201 0.000 1.110 138 M CB -1.505 31.001 32.600 -0.156 0.000 1.374 138 M HN 0.678 nan 8.290 nan 0.000 0.411 139 A N 0.395 122.988 122.820 -0.379 0.000 1.898 139 A HA 0.039 4.357 4.320 -0.003 0.000 0.216 139 A C 2.439 179.717 177.584 -0.511 0.000 1.181 139 A CA 1.968 53.691 52.037 -0.523 0.000 0.620 139 A CB -0.906 17.683 19.000 -0.685 0.000 0.819 139 A HN 0.472 nan 8.150 nan 0.000 0.442 140 A N -0.347 122.094 122.820 -0.632 0.000 2.024 140 A HA -0.038 4.280 4.320 -0.003 0.000 0.220 140 A C 2.085 179.339 177.584 -0.549 0.000 1.164 140 A CA 1.420 52.903 52.037 -0.923 0.000 0.643 140 A CB -0.582 17.800 19.000 -1.029 0.000 0.806 140 A HN 0.495 nan 8.150 nan 0.000 0.451 141 L N -0.681 120.299 121.223 -0.404 0.000 2.141 141 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 141 L C 2.364 179.051 176.870 -0.304 0.000 1.094 141 L CA 0.927 55.592 54.840 -0.293 0.000 0.763 141 L CB -0.498 41.424 42.059 -0.228 0.000 0.908 141 L HN 0.407 nan 8.230 nan 0.000 0.437 142 I N -0.545 119.772 120.570 -0.421 0.000 2.113 142 I HA -0.282 3.886 4.170 -0.003 0.000 0.238 142 I C 2.529 178.439 176.117 -0.343 0.000 1.070 142 I CA 1.678 62.724 61.300 -0.424 0.000 1.332 142 I CB -0.787 36.742 38.000 -0.786 0.000 1.044 142 I HN 0.213 nan 8.210 nan 0.000 0.402 143 T N 0.624 114.923 114.554 -0.424 0.000 2.665 143 T HA -0.279 4.070 4.350 -0.003 0.000 0.268 143 T C 1.902 176.164 174.700 -0.730 0.000 1.035 143 T CA 1.829 63.556 62.100 -0.622 0.000 1.151 143 T CB -0.299 68.092 68.868 -0.794 0.000 0.862 143 T HN 0.284 nan 8.240 nan 0.000 0.438 144 K N 0.207 120.270 120.400 -0.561 0.000 2.032 144 K HA -0.228 4.090 4.320 -0.003 0.000 0.209 144 K C 2.336 178.836 176.600 -0.166 0.000 1.048 144 K CA 1.551 57.603 56.287 -0.391 0.000 0.927 144 K CB -0.281 32.096 32.500 -0.206 0.000 0.712 144 K HN 0.524 nan 8.250 nan 0.000 0.441 145 H N 0.590 119.545 119.070 -0.191 0.000 2.321 145 H HA -0.147 4.407 4.556 -0.003 0.000 0.300 145 H C 2.112 177.403 175.328 -0.061 0.000 1.087 145 H CA 2.035 58.024 56.048 -0.098 0.000 1.319 145 H CB 0.133 29.831 29.762 -0.107 0.000 1.379 145 H HN 0.177 nan 8.280 nan 0.000 0.501 146 K N -0.059 120.260 120.400 -0.135 0.000 2.032 146 K HA -0.186 4.132 4.320 -0.003 0.000 0.209 146 K C 2.137 178.755 176.600 0.031 0.000 1.048 146 K CA 1.756 57.988 56.287 -0.092 0.000 0.927 146 K CB -0.212 32.261 32.500 -0.046 0.000 0.712 146 K HN 0.279 nan 8.250 nan 0.000 0.441 147 W N 1.577 122.709 121.300 -0.279 0.000 2.436 147 W HA -0.006 4.652 4.660 -0.004 0.000 0.284 147 W C 1.888 178.335 176.519 -0.121 0.000 1.225 147 W CA 0.532 57.700 57.345 -0.295 0.000 1.271 147 W CB -0.524 28.527 29.460 -0.682 0.000 1.114 147 W HN 0.276 nan 8.180 nan 0.000 0.559 148 E N -0.250 120.018 120.200 0.113 0.000 2.047 148 E HA -0.258 4.091 4.350 -0.003 0.000 0.191 148 E C 1.994 178.620 176.600 0.044 0.000 0.987 148 E CA 1.424 57.919 56.400 0.159 0.000 0.799 148 E CB -0.201 29.571 29.700 0.119 0.000 0.752 148 E HN 0.037 nan 8.360 nan 0.000 0.449 149 Q N 0.657 120.399 119.800 -0.097 0.000 2.061 149 Q HA -0.127 4.211 4.340 -0.003 0.000 0.204 149 Q C 1.847 177.825 176.000 -0.037 0.000 0.984 149 Q CA 1.989 57.719 55.803 -0.122 0.000 0.846 149 Q CB -0.330 28.248 28.738 -0.266 0.000 0.902 149 Q HN 0.253 nan 8.270 nan 0.000 0.421 150 A N -0.973 121.841 122.820 -0.010 0.000 2.168 150 A HA 0.291 4.609 4.320 -0.003 0.000 0.215 150 A C 1.381 178.974 177.584 0.015 0.000 1.152 150 A CA 0.913 52.949 52.037 -0.002 0.000 0.716 150 A CB -0.793 18.201 19.000 -0.010 0.000 0.794 150 A HN 0.689 nan 8.150 nan 0.000 0.465 151 G N -0.122 108.714 108.800 0.059 0.000 2.256 151 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.272 151 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.272 151 G C 0.485 175.440 174.900 0.091 0.000 1.076 151 G CA 0.918 46.068 45.100 0.083 0.000 0.882 151 G HN 0.571 nan 8.290 nan 0.000 0.497 152 E N 0.283 120.557 120.200 0.124 0.000 2.110 152 E HA 0.095 4.444 4.350 -0.003 0.000 0.193 152 E C 2.682 179.436 176.600 0.257 0.000 0.988 152 E CA 2.324 58.763 56.400 0.064 0.000 0.804 152 E CB -0.549 28.994 29.700 -0.263 0.000 0.745 152 E HN 1.062 nan 8.360 nan 0.000 0.458 153 A N 0.558 123.623 122.820 0.409 0.000 1.908 153 A HA -0.248 4.070 4.320 -0.003 0.000 0.218 153 A C 2.048 179.650 177.584 0.030 0.000 1.181 153 A CA 1.992 54.086 52.037 0.094 0.000 0.627 153 A CB -0.703 18.236 19.000 -0.101 0.000 0.818 153 A HN 0.317 nan 8.150 nan 0.000 0.445 154 E N -0.677 119.554 120.200 0.052 0.000 2.110 154 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 154 E C 2.161 178.783 176.600 0.037 0.000 0.988 154 E CA 1.302 57.720 56.400 0.030 0.000 0.804 154 E CB -0.248 29.469 29.700 0.029 0.000 0.745 154 E HN 0.641 nan 8.360 nan 0.000 0.458 155 R N 0.306 120.829 120.500 0.039 0.000 2.096 155 R HA -0.100 4.239 4.340 -0.003 0.000 0.235 155 R C 1.982 178.325 176.300 0.071 0.000 1.127 155 R CA 0.956 57.076 56.100 0.034 0.000 0.968 155 R CB -0.157 30.136 30.300 -0.011 0.000 0.861 155 R HN 0.183 nan 8.270 nan 0.000 0.440 156 L N 0.096 121.366 121.223 0.078 0.000 2.072 156 L HA -0.069 4.269 4.340 -0.003 0.000 0.205 156 L C 2.805 179.762 176.870 0.145 0.000 1.079 156 L CA 1.380 56.298 54.840 0.130 0.000 0.752 156 L CB -0.386 41.747 42.059 0.122 0.000 0.906 156 L HN 0.160 nan 8.230 nan 0.000 0.436 157 R N 0.120 120.658 120.500 0.063 0.000 2.105 157 R HA -0.207 4.131 4.340 -0.003 0.000 0.239 157 R C 2.236 178.571 176.300 0.058 0.000 1.135 157 R CA 1.473 57.596 56.100 0.038 0.000 0.967 157 R CB -0.255 30.043 30.300 -0.004 0.000 0.861 157 R HN 0.361 nan 8.270 nan 0.000 0.442 158 A N 0.113 122.977 122.820 0.073 0.000 1.877 158 A HA -0.224 4.094 4.320 -0.003 0.000 0.216 158 A C 2.029 179.681 177.584 0.113 0.000 1.186 158 A CA 1.406 53.488 52.037 0.074 0.000 0.620 158 A CB -0.927 18.114 19.000 0.069 0.000 0.822 158 A HN 0.651 nan 8.150 nan 0.000 0.443 159 Y N 0.706 121.031 120.300 0.042 0.000 2.145 159 Y HA -0.166 4.382 4.550 -0.003 0.000 0.286 159 Y C 1.884 177.838 175.900 0.090 0.000 1.145 159 Y CA 1.847 59.987 58.100 0.065 0.000 1.148 159 Y CB -0.403 38.096 38.460 0.065 0.000 0.981 159 Y HN 0.216 nan 8.280 nan 0.000 0.507 160 L N 0.301 121.539 121.223 0.025 0.000 1.970 160 L HA -0.238 4.101 4.340 -0.003 0.000 0.212 160 L C 2.406 179.222 176.870 -0.089 0.000 1.071 160 L CA 2.121 56.918 54.840 -0.071 0.000 0.751 160 L CB -0.785 41.315 42.059 0.068 0.000 0.889 160 L HN 0.205 nan 8.230 nan 0.000 0.432 161 E N -0.164 120.016 120.200 -0.033 0.000 2.265 161 E HA -0.124 4.224 4.350 -0.003 0.000 0.196 161 E C 1.725 178.303 176.600 -0.037 0.000 0.996 161 E CA 0.812 57.195 56.400 -0.029 0.000 0.832 161 E CB -0.093 29.599 29.700 -0.013 0.000 0.756 161 E HN 0.620 nan 8.360 nan 0.000 0.491 162 G N 0.301 109.074 108.800 -0.045 0.000 2.529 162 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.220 162 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.220 162 G C 1.351 176.228 174.900 -0.038 0.000 1.976 162 G CA 0.470 45.553 45.100 -0.028 0.000 0.789 162 G HN 0.056 nan 8.290 nan 0.000 0.695 163 T N 0.701 115.246 114.554 -0.016 0.000 2.565 163 T HA -0.322 4.026 4.350 -0.003 0.000 0.265 163 T C 2.284 176.979 174.700 -0.008 0.000 1.082 163 T CA 1.792 63.934 62.100 0.070 0.000 1.173 163 T CB -0.974 67.951 68.868 0.096 0.000 0.864 163 T HN 0.378 nan 8.240 nan 0.000 0.425 164 c N 0.895 119.228 118.600 -0.445 0.000 2.386 164 c HA -0.115 4.454 4.570 -0.003 0.000 0.279 164 c C 2.836 176.939 174.090 0.021 0.000 1.208 164 c CA 1.077 57.266 56.329 -0.233 0.000 1.747 164 c CB -1.332 40.954 42.510 -0.374 0.000 2.046 164 c HN 0.432 nan 8.230 nan 0.000 0.453 165 V N 0.457 120.347 119.914 -0.039 0.000 2.252 165 V HA -0.266 3.852 4.120 -0.003 0.000 0.249 165 V C 2.406 178.484 176.094 -0.027 0.000 1.056 165 V CA 2.680 64.974 62.300 -0.009 0.000 1.022 165 V CB -0.750 31.057 31.823 -0.027 0.000 0.641 165 V HN 0.632 nan 8.190 nan 0.000 0.445 166 E N -1.685 118.487 120.200 -0.048 0.000 2.072 166 E HA -0.243 4.105 4.350 -0.003 0.000 0.191 166 E C 1.987 178.431 176.600 -0.261 0.000 0.985 166 E CA 1.679 57.990 56.400 -0.149 0.000 0.801 166 E CB -0.201 29.398 29.700 -0.168 0.000 0.750 166 E HN 0.731 nan 8.360 nan 0.000 0.452 167 W N 0.484 121.685 121.300 -0.164 0.000 2.388 167 W HA -0.089 4.569 4.660 -0.003 0.000 0.294 167 W C 2.094 178.324 176.519 -0.481 0.000 1.212 167 W CA 0.264 57.388 57.345 -0.367 0.000 1.271 167 W CB -0.343 28.986 29.460 -0.218 0.000 1.126 167 W HN 0.140 nan 8.180 nan 0.000 0.535 168 L N 1.267 122.525 121.223 0.058 0.000 2.042 168 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 168 L C 2.272 179.113 176.870 -0.048 0.000 1.076 168 L CA 1.927 56.837 54.840 0.117 0.000 0.749 168 L CB -0.836 41.312 42.059 0.147 0.000 0.893 168 L HN -0.055 nan 8.230 nan 0.000 0.432 169 R N -0.757 119.667 120.500 -0.127 0.000 2.083 169 R HA -0.206 4.132 4.340 -0.003 0.000 0.237 169 R C 2.455 178.624 176.300 -0.218 0.000 1.137 169 R CA 1.811 57.806 56.100 -0.174 0.000 0.951 169 R CB -0.588 29.604 30.300 -0.179 0.000 0.851 169 R HN 0.384 nan 8.270 nan 0.000 0.434 170 R N 0.257 120.556 120.500 -0.335 0.000 2.097 170 R HA -0.217 4.121 4.340 -0.003 0.000 0.236 170 R C 2.137 178.355 176.300 -0.137 0.000 1.135 170 R CA 2.006 57.897 56.100 -0.348 0.000 0.934 170 R CB -0.395 29.517 30.300 -0.646 0.000 0.846 170 R HN 0.202 nan 8.270 nan 0.000 0.431 171 Y N 0.817 121.145 120.300 0.046 0.000 2.114 171 Y HA -0.230 4.319 4.550 -0.002 0.000 0.282 171 Y C 2.208 177.988 175.900 -0.201 0.000 1.165 171 Y CA 1.201 59.340 58.100 0.064 0.000 1.148 171 Y CB -0.803 37.684 38.460 0.044 0.000 0.972 171 Y HN 0.098 nan 8.280 nan 0.000 0.504 172 L N -0.537 120.631 121.223 -0.092 0.000 2.265 172 L HA -0.203 4.135 4.340 -0.003 0.000 0.215 172 L C 1.717 178.427 176.870 -0.267 0.000 1.117 172 L CA 1.385 56.076 54.840 -0.248 0.000 0.782 172 L CB -0.363 41.517 42.059 -0.298 0.000 0.914 172 L HN 0.109 nan 8.230 nan 0.000 0.441 173 K N -0.869 119.413 120.400 -0.198 0.000 2.367 173 K HA 0.094 4.412 4.320 -0.003 0.000 0.194 173 K C 1.392 177.905 176.600 -0.146 0.000 1.027 173 K CA 0.180 56.367 56.287 -0.167 0.000 1.075 173 K CB 0.218 32.636 32.500 -0.137 0.000 0.845 173 K HN 0.285 nan 8.250 nan 0.000 0.529 174 N N -0.837 117.771 118.700 -0.154 0.000 2.414 174 N HA 0.006 4.744 4.740 -0.003 0.000 0.177 174 N C 1.377 176.658 175.510 -0.382 0.000 1.062 174 N CA 0.716 53.726 53.050 -0.067 0.000 0.890 174 N CB 0.754 39.380 38.487 0.231 0.000 1.070 174 N HN 0.184 nan 8.380 nan 0.000 0.454 175 G N 1.512 109.712 108.800 -1.000 0.000 3.020 175 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.217 175 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.217 175 G C 1.294 175.667 174.900 -0.878 0.000 1.144 175 G CA -0.038 43.921 45.100 -1.902 0.000 0.760 175 G HN 0.232 nan 8.290 nan 0.000 0.548 176 N N 3.026 121.422 118.700 -0.506 0.000 2.100 176 N HA -0.328 4.411 4.740 -0.003 0.000 0.199 176 N C 2.172 177.579 175.510 -0.172 0.000 1.017 176 N CA 2.574 55.463 53.050 -0.268 0.000 0.890 176 N CB -1.222 37.148 38.487 -0.194 0.000 1.080 176 N HN 0.261 nan 8.380 nan 0.000 0.525 177 A N -0.374 122.359 122.820 -0.145 0.000 1.908 177 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 177 A C 2.472 180.028 177.584 -0.047 0.000 1.181 177 A CA 2.626 54.621 52.037 -0.069 0.000 0.627 177 A CB -1.438 17.532 19.000 -0.049 0.000 0.818 177 A HN 0.566 nan 8.150 nan 0.000 0.445 178 T N 0.380 114.879 114.554 -0.092 0.000 2.708 178 T HA -0.085 4.263 4.350 -0.003 0.000 0.266 178 T C 1.754 176.476 174.700 0.036 0.000 1.037 178 T CA 1.580 63.672 62.100 -0.014 0.000 1.146 178 T CB -0.397 68.476 68.868 0.009 0.000 0.865 178 T HN 0.381 nan 8.240 nan 0.000 0.435 179 L N 0.546 121.755 121.223 -0.024 0.000 2.275 179 L HA 0.067 4.406 4.340 -0.003 0.000 0.215 179 L C 2.035 178.979 176.870 0.123 0.000 1.119 179 L CA 0.761 55.651 54.840 0.083 0.000 0.790 179 L CB -0.460 41.617 42.059 0.030 0.000 0.919 179 L HN 0.248 nan 8.230 nan 0.000 0.443 180 L N -0.305 120.965 121.223 0.078 0.000 2.599 180 L HA 0.022 4.360 4.340 -0.003 0.000 0.230 180 L C 1.398 178.345 176.870 0.128 0.000 1.141 180 L CA -0.183 54.712 54.840 0.092 0.000 0.877 180 L CB -0.433 41.658 42.059 0.053 0.000 1.009 180 L HN 0.256 nan 8.230 nan 0.000 0.447 181 R N 0.953 121.542 120.500 0.148 0.000 2.566 181 R HA -0.026 4.312 4.340 -0.003 0.000 0.273 181 R C -0.695 175.772 176.300 0.278 0.000 0.981 181 R CA 0.805 57.001 56.100 0.159 0.000 1.091 181 R CB 0.388 30.735 30.300 0.079 0.000 0.924 181 R HN -0.137 nan 8.270 nan 0.000 0.411 182 T N 3.794 118.489 114.554 0.235 0.000 2.921 182 T HA 0.233 4.581 4.350 -0.003 0.000 0.297 182 T C -1.631 173.235 174.700 0.276 0.000 1.013 182 T CA -0.725 61.560 62.100 0.307 0.000 0.990 182 T CB 1.223 70.229 68.868 0.229 0.000 1.023 182 T HN 0.572 nan 8.240 nan 0.000 0.447 183 D N 2.713 123.326 120.400 0.355 0.000 2.469 183 D HA 0.282 4.920 4.640 -0.003 0.000 0.251 183 D C 0.106 176.526 176.300 0.199 0.000 1.173 183 D CA -0.263 53.886 54.000 0.249 0.000 0.882 183 D CB 1.623 42.570 40.800 0.245 0.000 1.129 183 D HN 0.598 nan 8.370 nan 0.000 0.549 184 S N 2.541 118.322 115.700 0.134 0.000 2.576 184 S HA 0.439 4.907 4.470 -0.003 0.000 0.276 184 S C -2.317 172.300 174.600 0.029 0.000 1.339 184 S CA -1.002 57.223 58.200 0.042 0.000 1.039 184 S CB 1.167 64.418 63.200 0.085 0.000 0.902 184 S HN 0.180 nan 8.310 nan 0.000 0.516 185 P HA 0.322 nan 4.420 nan 0.000 0.275 185 P C -1.171 176.175 177.300 0.077 0.000 1.228 185 P CA -0.538 62.596 63.100 0.058 0.000 0.786 185 P CB 0.415 32.036 31.700 -0.130 0.000 0.927 186 K N 1.381 121.865 120.400 0.139 0.000 2.339 186 K HA 0.659 4.977 4.320 -0.003 0.000 0.264 186 K C -0.293 176.420 176.600 0.188 0.000 0.986 186 K CA -0.531 55.829 56.287 0.122 0.000 0.866 186 K CB 1.577 34.139 32.500 0.103 0.000 1.103 186 K HN 0.485 nan 8.250 nan 0.000 0.441 187 A N 2.893 125.810 122.820 0.161 0.000 2.330 187 A HA 0.732 5.051 4.320 -0.003 0.000 0.329 187 A C -1.033 176.730 177.584 0.298 0.000 1.135 187 A CA -0.522 51.646 52.037 0.219 0.000 0.817 187 A CB 0.790 19.839 19.000 0.083 0.000 1.269 187 A HN 0.910 nan 8.150 nan 0.000 0.469 188 H N -1.679 117.503 119.070 0.186 0.000 3.003 188 H HA 0.585 5.139 4.556 -0.004 0.000 0.327 188 H C -2.357 173.161 175.328 0.318 0.000 1.353 188 H CA -0.821 55.341 56.048 0.189 0.000 1.142 188 H CB 0.462 30.307 29.762 0.138 0.000 1.864 188 H HN 0.509 nan 8.280 nan 0.000 0.529 189 V N 2.189 122.261 119.914 0.264 0.000 2.459 189 V HA 0.451 4.569 4.120 -0.003 0.000 0.295 189 V C 0.484 176.864 176.094 0.478 0.000 1.029 189 V CA -0.174 62.337 62.300 0.353 0.000 0.874 189 V CB 1.481 33.599 31.823 0.492 0.000 0.985 189 V HN 1.017 nan 8.190 nan 0.000 0.438 190 T N 0.506 115.258 114.554 0.330 0.000 2.925 190 T HA 0.540 4.888 4.350 -0.003 0.000 0.285 190 T C -0.697 173.805 174.700 -0.331 0.000 1.021 190 T CA -0.629 61.560 62.100 0.149 0.000 1.042 190 T CB 1.807 70.792 68.868 0.196 0.000 1.037 190 T HN 0.718 nan 8.240 nan 0.000 0.481 191 H N 1.464 119.954 119.070 -0.966 0.000 2.547 191 H HA 0.365 4.919 4.556 -0.003 0.000 0.342 191 H C -1.068 173.631 175.328 -1.048 0.000 1.048 191 H CA -0.501 54.826 56.048 -1.202 0.000 1.204 191 H CB 0.958 29.501 29.762 -2.031 0.000 1.493 191 H HN 0.754 nan 8.280 nan 0.000 0.511 192 H N 2.584 121.396 119.070 -0.431 0.000 2.690 192 H HA 0.426 4.981 4.556 -0.002 0.000 0.368 192 H C -0.545 174.602 175.328 -0.303 0.000 1.150 192 H CA -0.754 55.144 56.048 -0.250 0.000 1.174 192 H CB 2.218 31.854 29.762 -0.210 0.000 1.684 192 H HN 0.644 nan 8.280 nan 0.000 0.538 193 S N 1.933 117.616 115.700 -0.028 0.000 2.543 193 S HA 0.531 4.999 4.470 -0.003 0.000 0.273 193 S C -0.978 173.611 174.600 -0.017 0.000 1.152 193 S CA -1.075 57.091 58.200 -0.057 0.000 0.910 193 S CB 2.848 66.032 63.200 -0.026 0.000 1.105 193 S HN 0.428 nan 8.310 nan 0.000 0.465 194 R N 1.822 122.301 120.500 -0.035 0.000 2.439 194 R HA 0.629 4.967 4.340 -0.003 0.000 0.310 194 R C -3.000 173.286 176.300 -0.023 0.000 0.955 194 R CA -2.365 53.721 56.100 -0.023 0.000 0.853 194 R CB 0.600 30.881 30.300 -0.031 0.000 1.171 194 R HN 0.497 nan 8.270 nan 0.000 0.449 195 P HA -0.103 nan 4.420 nan 0.000 0.198 195 P C -1.043 176.246 177.300 -0.018 0.000 0.910 195 P CA 0.875 63.969 63.100 -0.011 0.000 1.202 195 P CB 0.039 31.736 31.700 -0.005 0.000 1.231 196 E N 1.065 121.250 120.200 -0.024 0.000 2.425 196 E HA 0.163 4.512 4.350 -0.003 0.000 0.272 196 E C -0.349 176.231 176.600 -0.033 0.000 1.061 196 E CA -0.761 55.621 56.400 -0.030 0.000 0.877 196 E CB 0.445 30.120 29.700 -0.041 0.000 1.590 196 E HN 0.169 nan 8.360 nan 0.000 0.462 197 D N 0.268 120.646 120.400 -0.036 0.000 2.460 197 D HA 0.118 4.756 4.640 -0.003 0.000 0.229 197 D C -0.330 175.936 176.300 -0.057 0.000 1.170 197 D CA -0.072 53.906 54.000 -0.037 0.000 0.827 197 D CB 0.193 40.976 40.800 -0.029 0.000 0.973 197 D HN -0.035 nan 8.370 nan 0.000 0.496 198 K N 0.261 120.614 120.400 -0.078 0.000 2.435 198 K HA 0.571 4.890 4.320 -0.003 0.000 0.251 198 K C -0.384 176.119 176.600 -0.161 0.000 0.954 198 K CA -1.039 55.176 56.287 -0.120 0.000 0.820 198 K CB 2.809 35.236 32.500 -0.122 0.000 1.292 198 K HN 0.048 nan 8.250 nan 0.000 0.436 199 V N -2.117 117.650 119.914 -0.245 0.000 3.040 199 V HA 0.721 4.840 4.120 -0.003 0.000 0.312 199 V C -0.442 175.395 176.094 -0.430 0.000 1.115 199 V CA -0.612 61.462 62.300 -0.378 0.000 0.998 199 V CB 2.083 33.549 31.823 -0.594 0.000 1.042 199 V HN 0.628 nan 8.190 nan 0.000 0.433 200 T N 4.312 118.595 114.554 -0.453 0.000 2.779 200 T HA 0.680 5.029 4.350 -0.003 0.000 0.280 200 T C -0.476 173.940 174.700 -0.474 0.000 0.987 200 T CA -0.234 61.631 62.100 -0.391 0.000 0.966 200 T CB 0.922 69.650 68.868 -0.233 0.000 0.933 200 T HN 0.647 nan 8.240 nan 0.000 0.442 201 L N 3.588 124.497 121.223 -0.524 0.000 2.296 201 L HA 0.620 4.958 4.340 -0.003 0.000 0.286 201 L C 0.274 177.039 176.870 -0.175 0.000 1.023 201 L CA -0.820 53.761 54.840 -0.431 0.000 0.812 201 L CB 1.529 43.218 42.059 -0.616 0.000 1.223 201 L HN 0.388 nan 8.230 nan 0.000 0.421 202 R N 2.733 123.273 120.500 0.066 0.000 2.393 202 R HA 0.421 4.760 4.340 -0.003 0.000 0.315 202 R C -1.222 175.199 176.300 0.202 0.000 0.952 202 R CA -0.419 55.728 56.100 0.079 0.000 0.842 202 R CB 1.567 31.736 30.300 -0.217 0.000 1.163 202 R HN 0.718 nan 8.270 nan 0.000 0.450 203 c N 6.593 125.360 118.600 0.279 0.000 2.285 203 c HA 0.541 5.109 4.570 -0.003 0.000 0.335 203 c C -0.888 173.176 174.090 -0.044 0.000 1.267 203 c CA -0.617 55.759 56.329 0.078 0.000 1.762 203 c CB -0.640 41.732 42.510 -0.230 0.000 2.365 203 c HN 0.889 nan 8.230 nan 0.000 0.527 204 W N 4.158 125.451 121.300 -0.011 0.000 2.551 204 W HA 0.620 5.276 4.660 -0.006 0.000 0.330 204 W C -0.060 176.533 176.519 0.124 0.000 1.063 204 W CA -0.462 56.932 57.345 0.082 0.000 1.222 204 W CB 1.505 30.922 29.460 -0.073 0.000 1.349 204 W HN 0.895 nan 8.180 nan 0.000 0.536 205 A N 4.333 127.429 122.820 0.461 0.000 2.375 205 A HA 0.801 5.119 4.320 -0.003 0.000 0.291 205 A C -1.339 176.601 177.584 0.594 0.000 1.160 205 A CA -0.533 51.719 52.037 0.359 0.000 0.747 205 A CB 0.401 19.446 19.000 0.076 0.000 1.170 205 A HN 0.674 nan 8.150 nan 0.000 0.458 206 L N 1.123 122.641 121.223 0.492 0.000 2.303 206 L HA 0.758 5.096 4.340 -0.003 0.000 0.266 206 L C 1.347 178.416 176.870 0.331 0.000 1.011 206 L CA -0.392 54.691 54.840 0.405 0.000 0.818 206 L CB 1.724 43.951 42.059 0.280 0.000 1.326 206 L HN 1.159 nan 8.230 nan 0.000 0.435 207 G N 1.234 110.128 108.800 0.156 0.000 2.258 207 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.274 207 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.274 207 G C -0.239 174.739 174.900 0.131 0.000 1.021 207 G CA 0.796 45.947 45.100 0.085 0.000 0.798 207 G HN 0.529 nan 8.290 nan 0.000 0.507 208 F N -1.956 118.054 119.950 0.100 0.000 2.450 208 F HA 0.866 5.392 4.527 -0.002 0.000 0.328 208 F C -0.174 175.806 175.800 0.299 0.000 1.068 208 F CA -2.432 55.600 58.000 0.052 0.000 1.007 208 F CB 1.292 40.144 39.000 -0.247 0.000 1.251 208 F HN 0.130 nan 8.300 nan 0.000 0.492 209 Y N 2.143 122.664 120.300 0.370 0.000 2.424 209 Y HA 0.421 4.969 4.550 -0.004 0.000 0.323 209 Y C -2.902 173.288 175.900 0.482 0.000 1.174 209 Y CA -2.184 56.163 58.100 0.412 0.000 1.060 209 Y CB 2.179 40.794 38.460 0.259 0.000 1.314 209 Y HN 0.488 nan 8.280 nan 0.000 0.439 210 P HA 0.235 nan 4.420 nan 0.000 0.297 210 P C 0.050 177.301 177.300 -0.081 0.000 1.303 210 P CA 0.489 63.155 63.100 -0.724 0.000 0.753 210 P CB 0.755 32.069 31.700 -0.644 0.000 1.281 211 A N -0.807 121.739 122.820 -0.457 0.000 1.972 211 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 211 A C 0.364 177.944 177.584 -0.007 0.000 1.169 211 A CA 1.290 53.025 52.037 -0.504 0.000 0.635 211 A CB -1.823 16.468 19.000 -1.182 0.000 0.810 211 A HN 0.589 nan 8.150 nan 0.000 0.446 212 D N -0.791 119.560 120.400 -0.082 0.000 2.487 212 D HA 0.436 5.074 4.640 -0.003 0.000 0.243 212 D C -0.333 175.977 176.300 0.016 0.000 1.154 212 D CA 0.895 54.859 54.000 -0.060 0.000 0.876 212 D CB 0.713 41.436 40.800 -0.128 0.000 1.161 212 D HN 0.395 nan 8.370 nan 0.000 0.478 213 I N 0.682 121.250 120.570 -0.003 0.000 2.897 213 I HA 0.260 4.428 4.170 -0.003 0.000 0.299 213 I C -1.454 174.645 176.117 -0.031 0.000 1.527 213 I CA -0.355 60.925 61.300 -0.034 0.000 0.979 213 I CB 2.201 40.038 38.000 -0.272 0.000 1.360 213 I HN 0.228 nan 8.210 nan 0.000 0.495 214 T N 6.275 120.838 114.554 0.015 0.000 2.879 214 T HA 0.588 4.936 4.350 -0.003 0.000 0.290 214 T C -0.954 173.820 174.700 0.122 0.000 0.993 214 T CA -0.411 61.723 62.100 0.056 0.000 0.975 214 T CB 1.255 70.148 68.868 0.041 0.000 0.981 214 T HN 0.276 nan 8.240 nan 0.000 0.439 215 L N 3.754 125.016 121.223 0.064 0.000 2.341 215 L HA 0.760 5.098 4.340 -0.003 0.000 0.278 215 L C 0.403 177.319 176.870 0.076 0.000 1.005 215 L CA -0.834 54.028 54.840 0.037 0.000 0.818 215 L CB 1.921 43.967 42.059 -0.022 0.000 1.259 215 L HN 0.754 nan 8.230 nan 0.000 0.418 216 T N -2.248 112.361 114.554 0.091 0.000 2.906 216 T HA 0.567 4.915 4.350 -0.003 0.000 0.295 216 T C -1.345 173.407 174.700 0.087 0.000 1.061 216 T CA -0.728 61.463 62.100 0.152 0.000 1.000 216 T CB 1.583 70.591 68.868 0.232 0.000 1.103 216 T HN 0.406 nan 8.240 nan 0.000 0.486 217 W N 0.953 122.370 121.300 0.195 0.000 2.529 217 W HA 0.580 5.238 4.660 -0.004 0.000 0.321 217 W C 0.035 176.703 176.519 0.249 0.000 1.047 217 W CA -0.547 56.923 57.345 0.209 0.000 1.216 217 W CB 2.013 31.570 29.460 0.162 0.000 1.357 217 W HN 0.646 nan 8.180 nan 0.000 0.489 218 Q N 2.680 122.818 119.800 0.563 0.000 2.365 218 Q HA 0.485 4.823 4.340 -0.003 0.000 0.269 218 Q C -1.372 174.826 176.000 0.328 0.000 1.061 218 Q CA -1.355 54.684 55.803 0.395 0.000 0.816 218 Q CB 2.643 31.594 28.738 0.356 0.000 1.325 218 Q HN 0.288 nan 8.270 nan 0.000 0.446 219 L N 4.122 125.451 121.223 0.177 0.000 2.313 219 L HA 0.352 4.690 4.340 -0.003 0.000 0.273 219 L C -1.016 175.854 176.870 0.000 0.000 1.028 219 L CA -0.164 54.651 54.840 -0.041 0.000 0.871 219 L CB 0.251 42.258 42.059 -0.087 0.000 1.242 219 L HN 0.583 nan 8.230 nan 0.000 0.434 220 N N 4.625 123.325 118.700 0.000 0.000 2.650 220 N HA -0.227 4.511 4.740 -0.003 0.000 0.272 220 N C 1.119 176.657 175.510 0.046 0.000 1.058 220 N CA 1.223 54.289 53.050 0.026 0.000 0.765 220 N CB -1.046 37.448 38.487 0.012 0.000 0.902 220 N HN 1.163 nan 8.380 nan 0.000 0.551 221 G N -0.636 108.210 108.800 0.076 0.000 2.267 221 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.257 221 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.257 221 G C -0.122 174.810 174.900 0.053 0.000 0.998 221 G CA 0.737 45.871 45.100 0.057 0.000 0.620 221 G HN 0.728 nan 8.290 nan 0.000 0.529 222 E N 1.230 121.470 120.200 0.066 0.000 2.175 222 E HA 0.440 4.788 4.350 -0.003 0.000 0.278 222 E C -0.099 176.563 176.600 0.104 0.000 0.969 222 E CA -0.587 55.853 56.400 0.066 0.000 0.796 222 E CB 0.530 30.263 29.700 0.055 0.000 1.104 222 E HN 0.465 nan 8.360 nan 0.000 0.395 223 E N 4.064 124.318 120.200 0.090 0.000 2.344 223 E HA 0.069 4.417 4.350 -0.003 0.000 0.270 223 E C -0.220 176.463 176.600 0.137 0.000 1.021 223 E CA -0.029 56.446 56.400 0.125 0.000 0.887 223 E CB 0.858 30.606 29.700 0.081 0.000 0.997 223 E HN 0.506 nan 8.360 nan 0.000 0.429 224 L N 5.111 126.452 121.223 0.197 0.000 2.865 224 L HA 0.176 4.515 4.340 -0.003 0.000 0.233 224 L C 1.177 178.133 176.870 0.144 0.000 1.320 224 L CA -0.105 54.839 54.840 0.174 0.000 1.225 224 L CB -0.383 41.810 42.059 0.223 0.000 1.542 224 L HN 0.614 nan 8.230 nan 0.000 0.432 225 I N -0.394 120.239 120.570 0.105 0.000 2.315 225 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 225 I C 2.570 178.723 176.117 0.059 0.000 1.117 225 I CA 1.250 62.598 61.300 0.080 0.000 1.404 225 I CB -0.133 37.898 38.000 0.051 0.000 1.071 225 I HN 0.609 nan 8.210 nan 0.000 0.419 226 Q N 1.149 120.979 119.800 0.050 0.000 2.167 226 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 226 Q C 0.594 176.612 176.000 0.030 0.000 0.970 226 Q CA 1.769 57.592 55.803 0.034 0.000 0.855 226 Q CB 0.135 28.890 28.738 0.028 0.000 0.911 226 Q HN 0.556 nan 8.270 nan 0.000 0.438 227 D N -0.134 120.290 120.400 0.039 0.000 2.395 227 D HA 0.136 4.774 4.640 -0.003 0.000 0.213 227 D C -0.051 176.253 176.300 0.008 0.000 1.110 227 D CA -0.062 53.947 54.000 0.016 0.000 0.835 227 D CB 0.433 41.238 40.800 0.008 0.000 0.965 227 D HN 0.237 nan 8.370 nan 0.000 0.505 228 M N 1.061 120.688 119.600 0.046 0.000 2.367 228 M HA 0.293 4.771 4.480 -0.003 0.000 0.339 228 M C -0.684 175.658 176.300 0.069 0.000 1.177 228 M CA -0.416 54.925 55.300 0.069 0.000 1.068 228 M CB 1.828 34.528 32.600 0.166 0.000 1.602 228 M HN -0.232 nan 8.290 nan 0.000 0.457 229 E N 5.070 125.329 120.200 0.098 0.000 2.191 229 E HA 0.653 5.001 4.350 -0.003 0.000 0.278 229 E C -1.678 174.989 176.600 0.113 0.000 0.972 229 E CA -0.776 55.689 56.400 0.109 0.000 0.804 229 E CB 1.559 31.363 29.700 0.173 0.000 1.110 229 E HN 0.751 nan 8.360 nan 0.000 0.394 230 L N 2.070 123.236 121.223 -0.096 0.000 2.505 230 L HA 0.607 4.945 4.340 -0.003 0.000 0.259 230 L C -0.935 175.630 176.870 -0.509 0.000 0.952 230 L CA -1.080 53.574 54.840 -0.310 0.000 0.840 230 L CB 1.395 43.383 42.059 -0.117 0.000 1.358 230 L HN 0.353 nan 8.230 nan 0.000 0.409 231 V N -0.508 118.887 119.914 -0.866 0.000 2.997 231 V HA 0.511 4.629 4.120 -0.003 0.000 0.311 231 V C 0.262 176.143 176.094 -0.355 0.000 1.066 231 V CA -0.516 61.378 62.300 -0.676 0.000 1.039 231 V CB 1.385 32.639 31.823 -0.948 0.000 1.081 231 V HN 1.011 nan 8.190 nan 0.000 0.467 232 E N 1.035 121.101 120.200 -0.224 0.000 2.360 232 E HA 0.209 4.557 4.350 -0.003 0.000 0.269 232 E C -0.241 176.316 176.600 -0.071 0.000 1.022 232 E CA -0.465 55.865 56.400 -0.117 0.000 0.887 232 E CB 0.476 30.131 29.700 -0.075 0.000 0.990 232 E HN 0.688 nan 8.360 nan 0.000 0.426 233 T N 3.968 118.513 114.554 -0.014 0.000 2.933 233 T HA 0.010 4.358 4.350 -0.003 0.000 0.306 233 T C 0.213 174.985 174.700 0.120 0.000 1.045 233 T CA 0.189 62.342 62.100 0.089 0.000 1.143 233 T CB 0.015 68.943 68.868 0.101 0.000 1.003 233 T HN 0.531 nan 8.240 nan 0.000 0.540 234 R N 2.836 123.459 120.500 0.205 0.000 2.795 234 R HA 0.581 4.919 4.340 -0.003 0.000 0.275 234 R C -3.396 173.069 176.300 0.275 0.000 0.981 234 R CA -2.559 53.672 56.100 0.217 0.000 0.917 234 R CB 1.370 31.741 30.300 0.118 0.000 1.202 234 R HN 0.255 nan 8.270 nan 0.000 0.469 235 P HA 0.142 nan 4.420 nan 0.000 0.281 235 P C 0.018 177.217 177.300 -0.168 0.000 1.252 235 P CA -0.206 62.761 63.100 -0.220 0.000 0.778 235 P CB 1.584 33.180 31.700 -0.172 0.000 0.895 236 A N 3.290 125.953 122.820 -0.261 0.000 2.014 236 A HA 0.256 4.574 4.320 -0.003 0.000 0.218 236 A C 1.680 179.193 177.584 -0.117 0.000 1.163 236 A CA 1.541 53.498 52.037 -0.135 0.000 0.652 236 A CB -1.320 17.594 19.000 -0.144 0.000 0.808 236 A HN 0.689 nan 8.150 nan 0.000 0.449 237 G N -0.303 108.395 108.800 -0.169 0.000 2.195 237 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.224 237 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.224 237 G C 0.289 175.121 174.900 -0.114 0.000 0.990 237 G CA 0.794 45.825 45.100 -0.116 0.000 0.639 237 G HN 0.850 nan 8.290 nan 0.000 0.514 238 D N -0.331 119.986 120.400 -0.139 0.000 2.462 238 D HA 0.453 5.092 4.640 -0.003 0.000 0.221 238 D C 1.633 177.852 176.300 -0.135 0.000 1.173 238 D CA 0.606 54.539 54.000 -0.113 0.000 0.831 238 D CB -0.201 40.548 40.800 -0.086 0.000 1.001 238 D HN 1.536 nan 8.370 nan 0.000 0.499 239 G N 0.258 108.942 108.800 -0.194 0.000 2.254 239 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.225 239 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.225 239 G C 0.560 175.317 174.900 -0.239 0.000 1.003 239 G CA 0.266 45.255 45.100 -0.185 0.000 0.622 239 G HN 0.787 nan 8.290 nan 0.000 0.507 240 T N -1.024 113.359 114.554 -0.286 0.000 2.897 240 T HA 0.772 5.120 4.350 -0.003 0.000 0.278 240 T C -0.059 174.211 174.700 -0.717 0.000 0.981 240 T CA -0.600 61.328 62.100 -0.285 0.000 0.973 240 T CB 1.986 70.773 68.868 -0.135 0.000 1.092 240 T HN 0.353 nan 8.240 nan 0.000 0.543 241 F N -0.149 119.525 119.950 -0.461 0.000 2.575 241 F HA 0.606 5.131 4.527 -0.004 0.000 0.330 241 F C 0.545 175.877 175.800 -0.781 0.000 1.056 241 F CA -0.955 56.667 58.000 -0.629 0.000 0.964 241 F CB 2.304 40.846 39.000 -0.764 0.000 1.258 241 F HN 0.575 nan 8.300 nan 0.000 0.484 242 Q N 0.951 120.716 119.800 -0.058 0.000 2.456 242 Q HA 0.671 5.009 4.340 -0.003 0.000 0.283 242 Q C -1.467 174.791 176.000 0.431 0.000 1.084 242 Q CA -1.343 54.626 55.803 0.276 0.000 0.801 242 Q CB 3.726 32.647 28.738 0.306 0.000 1.434 242 Q HN 0.521 nan 8.270 nan 0.000 0.419 243 K N 1.041 121.728 120.400 0.477 0.000 2.639 243 K HA 0.435 4.753 4.320 -0.003 0.000 0.279 243 K C -2.117 174.579 176.600 0.160 0.000 0.976 243 K CA -0.609 55.811 56.287 0.221 0.000 0.861 243 K CB 1.792 34.426 32.500 0.224 0.000 1.436 243 K HN 0.780 nan 8.250 nan 0.000 0.400 244 W N 0.953 122.170 121.300 -0.138 0.000 3.167 244 W HA 0.814 5.470 4.660 -0.006 0.000 0.324 244 W C -2.061 174.344 176.519 -0.189 0.000 1.230 244 W CA -1.013 56.121 57.345 -0.352 0.000 1.184 244 W CB 1.406 30.288 29.460 -0.964 0.000 1.414 244 W HN 0.699 nan 8.180 nan 0.000 0.551 245 A N 2.352 125.406 122.820 0.389 0.000 2.398 245 A HA 0.717 5.035 4.320 -0.003 0.000 0.301 245 A C -0.700 177.285 177.584 0.669 0.000 1.041 245 A CA -0.417 51.888 52.037 0.447 0.000 0.711 245 A CB 1.582 20.754 19.000 0.286 0.000 1.240 245 A HN 0.893 nan 8.150 nan 0.000 0.420 246 S N 0.550 116.566 115.700 0.526 0.000 2.638 246 S HA 0.891 5.359 4.470 -0.003 0.000 0.302 246 S C -0.946 173.566 174.600 -0.148 0.000 1.096 246 S CA -0.783 57.515 58.200 0.163 0.000 0.953 246 S CB 1.790 64.969 63.200 -0.035 0.000 1.107 246 S HN 1.542 nan 8.310 nan 0.000 0.503 247 V N 1.008 120.597 119.914 -0.542 0.000 2.888 247 V HA 0.549 4.667 4.120 -0.003 0.000 0.309 247 V C -1.280 174.480 176.094 -0.556 0.000 1.114 247 V CA -0.658 61.279 62.300 -0.605 0.000 0.940 247 V CB 2.348 33.554 31.823 -1.028 0.000 1.021 247 V HN 0.928 nan 8.190 nan 0.000 0.426 248 V N 6.254 125.929 119.914 -0.397 0.000 2.364 248 V HA 0.573 4.692 4.120 -0.003 0.000 0.272 248 V C -0.049 175.806 176.094 -0.398 0.000 1.036 248 V CA -0.172 61.917 62.300 -0.352 0.000 0.880 248 V CB 1.472 33.163 31.823 -0.220 0.000 0.991 248 V HN 0.773 nan 8.190 nan 0.000 0.460 249 V N 4.177 123.814 119.914 -0.463 0.000 3.046 249 V HA 0.796 4.914 4.120 -0.003 0.000 0.316 249 V C -2.839 173.111 176.094 -0.240 0.000 1.104 249 V CA -2.995 59.045 62.300 -0.432 0.000 1.006 249 V CB 2.242 33.596 31.823 -0.782 0.000 1.058 249 V HN 0.619 nan 8.190 nan 0.000 0.440 250 P HA 0.240 nan 4.420 nan 0.000 0.271 250 P C -0.433 176.824 177.300 -0.071 0.000 1.216 250 P CA -0.210 62.838 63.100 -0.087 0.000 0.776 250 P CB 0.374 32.038 31.700 -0.059 0.000 0.881 251 L N 3.202 124.391 121.223 -0.056 0.000 2.559 251 L HA 0.259 4.597 4.340 -0.003 0.000 0.274 251 L C 1.407 178.287 176.870 0.017 0.000 1.205 251 L CA 2.022 56.852 54.840 -0.016 0.000 0.907 251 L CB -1.062 40.992 42.059 -0.009 0.000 1.153 251 L HN 0.797 nan 8.230 nan 0.000 0.490 252 G N 3.181 112.020 108.800 0.064 0.000 2.213 252 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.236 252 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.236 252 G C 0.802 175.770 174.900 0.114 0.000 0.991 252 G CA 0.257 45.411 45.100 0.091 0.000 0.629 252 G HN 0.541 nan 8.290 nan 0.000 0.517 253 K N 0.484 120.932 120.400 0.080 0.000 2.440 253 K HA 0.340 4.658 4.320 -0.003 0.000 0.206 253 K C 1.498 178.301 176.600 0.338 0.000 1.025 253 K CA 0.258 56.592 56.287 0.079 0.000 1.135 253 K CB 0.615 33.023 32.500 -0.153 0.000 0.856 253 K HN 0.452 nan 8.250 nan 0.000 0.502 254 E N 0.913 121.302 120.200 0.313 0.000 2.130 254 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 254 E C 1.347 178.245 176.600 0.496 0.000 0.998 254 E CA 1.192 57.813 56.400 0.368 0.000 0.806 254 E CB 0.115 30.058 29.700 0.405 0.000 0.738 254 E HN 0.136 nan 8.360 nan 0.000 0.459 255 Q N -0.651 119.424 119.800 0.458 0.000 2.515 255 Q HA -0.062 4.276 4.340 -0.003 0.000 0.212 255 Q C 0.605 176.788 176.000 0.305 0.000 0.970 255 Q CA 0.671 56.682 55.803 0.346 0.000 0.941 255 Q CB 0.089 28.952 28.738 0.208 0.000 0.998 255 Q HN 0.498 nan 8.270 nan 0.000 0.518 256 Y N -1.465 118.932 120.300 0.162 0.000 2.457 256 Y HA 0.112 4.660 4.550 -0.003 0.000 0.263 256 Y C -0.106 175.693 175.900 -0.170 0.000 1.164 256 Y CA -0.486 57.589 58.100 -0.041 0.000 1.274 256 Y CB 0.248 38.603 38.460 -0.176 0.000 1.097 256 Y HN -0.032 nan 8.280 nan 0.000 0.523 257 Y N -0.885 119.604 120.300 0.315 0.000 2.393 257 Y HA 0.573 5.121 4.550 -0.002 0.000 0.341 257 Y C 0.273 176.430 175.900 0.428 0.000 0.988 257 Y CA -1.266 57.045 58.100 0.351 0.000 1.078 257 Y CB 1.789 40.412 38.460 0.272 0.000 1.203 257 Y HN -0.312 nan 8.280 nan 0.000 0.453 258 T N 2.091 116.960 114.554 0.525 0.000 2.876 258 T HA 0.343 4.692 4.350 -0.003 0.000 0.289 258 T C -1.248 173.395 174.700 -0.095 0.000 1.014 258 T CA -0.566 61.642 62.100 0.180 0.000 0.986 258 T CB 1.240 70.117 68.868 0.015 0.000 1.021 258 T HN 0.782 nan 8.240 nan 0.000 0.458 259 c N 4.770 123.011 118.600 -0.598 0.000 2.341 259 c HA 0.590 5.158 4.570 -0.003 0.000 0.338 259 c C -0.489 173.162 174.090 -0.732 0.000 1.257 259 c CA -0.489 55.274 56.329 -0.945 0.000 1.883 259 c CB -0.619 41.121 42.510 -1.283 0.000 2.334 259 c HN 0.888 nan 8.230 nan 0.000 0.524 260 H N 4.231 123.112 119.070 -0.315 0.000 2.489 260 H HA 0.473 5.027 4.556 -0.003 0.000 0.343 260 H C -0.837 174.270 175.328 -0.368 0.000 1.086 260 H CA -0.342 55.509 56.048 -0.329 0.000 1.198 260 H CB 1.818 31.428 29.762 -0.253 0.000 1.490 260 H HN 0.498 nan 8.280 nan 0.000 0.504 261 V N 5.058 124.755 119.914 -0.362 0.000 2.334 261 V HA 0.177 4.296 4.120 -0.003 0.000 0.281 261 V C -0.804 175.087 176.094 -0.339 0.000 1.016 261 V CA -0.744 61.400 62.300 -0.260 0.000 0.832 261 V CB 0.238 31.951 31.823 -0.183 0.000 0.999 261 V HN 0.594 nan 8.190 nan 0.000 0.439 262 Y N 3.907 124.191 120.300 -0.026 0.000 2.331 262 Y HA 0.713 5.261 4.550 -0.004 0.000 0.338 262 Y C 0.074 175.978 175.900 0.007 0.000 0.976 262 Y CA -0.424 57.670 58.100 -0.010 0.000 1.137 262 Y CB 1.364 39.809 38.460 -0.026 0.000 1.172 262 Y HN 0.783 nan 8.280 nan 0.000 0.478 263 H N 1.396 120.484 119.070 0.031 0.000 3.038 263 H HA 0.153 4.707 4.556 -0.003 0.000 0.362 263 H C 0.399 175.740 175.328 0.021 0.000 1.167 263 H CA -0.799 55.239 56.048 -0.016 0.000 1.197 263 H CB 1.682 31.391 29.762 -0.088 0.000 1.840 263 H HN 0.707 nan 8.280 nan 0.000 0.540 264 Q N 2.287 121.832 119.800 -0.425 0.000 2.297 264 Q HA -0.057 4.281 4.340 -0.003 0.000 0.208 264 Q C 1.152 177.176 176.000 0.039 0.000 0.981 264 Q CA 1.565 57.265 55.803 -0.172 0.000 0.876 264 Q CB 0.028 28.630 28.738 -0.228 0.000 0.921 264 Q HN 0.707 nan 8.270 nan 0.000 0.446 265 G N 0.943 109.923 108.800 0.300 0.000 2.920 265 G HA2 0.171 4.130 3.960 -0.003 0.000 0.208 265 G HA3 0.171 4.130 3.960 -0.003 0.000 0.208 265 G C 0.331 175.348 174.900 0.195 0.000 1.159 265 G CA -0.337 44.942 45.100 0.298 0.000 0.784 265 G HN 0.146 nan 8.290 nan 0.000 0.535 266 L N 0.916 122.242 121.223 0.171 0.000 2.312 266 L HA 0.269 4.607 4.340 -0.003 0.000 0.281 266 L C -0.859 176.051 176.870 0.067 0.000 1.070 266 L CA -1.863 53.035 54.840 0.096 0.000 0.805 266 L CB 1.851 43.956 42.059 0.076 0.000 1.174 266 L HN -0.065 nan 8.230 nan 0.000 0.434 267 P HA -0.131 nan 4.420 nan 0.000 0.215 267 P C -0.382 176.938 177.300 0.032 0.000 1.153 267 P CA 1.208 64.330 63.100 0.037 0.000 0.853 267 P CB 0.188 31.905 31.700 0.029 0.000 0.788 268 E N -1.845 118.370 120.200 0.025 0.000 2.392 268 E HA 0.472 4.820 4.350 -0.003 0.000 0.279 268 E C -3.139 173.456 176.600 -0.009 0.000 0.964 268 E CA -2.764 53.647 56.400 0.019 0.000 0.777 268 E CB 0.833 30.541 29.700 0.014 0.000 1.249 268 E HN -0.223 nan 8.360 nan 0.000 0.449 269 P HA -0.018 nan 4.420 nan 0.000 0.266 269 P C -0.568 176.636 177.300 -0.160 0.000 1.186 269 P CA 0.194 63.190 63.100 -0.174 0.000 0.767 269 P CB 0.402 31.892 31.700 -0.349 0.000 0.820 270 L N 1.961 123.063 121.223 -0.203 0.000 2.334 270 L HA 0.379 4.717 4.340 -0.003 0.000 0.277 270 L C 0.633 177.382 176.870 -0.202 0.000 1.075 270 L CA -0.014 54.735 54.840 -0.152 0.000 0.804 270 L CB 0.947 42.931 42.059 -0.125 0.000 1.174 270 L HN 0.295 nan 8.230 nan 0.000 0.438 271 T N 4.045 118.497 114.554 -0.170 0.000 2.809 271 T HA 0.718 5.067 4.350 -0.003 0.000 0.284 271 T C -0.719 173.856 174.700 -0.207 0.000 0.992 271 T CA -0.418 61.524 62.100 -0.263 0.000 0.957 271 T CB 1.244 70.024 68.868 -0.148 0.000 0.942 271 T HN 0.166 nan 8.240 nan 0.000 0.439 272 L N 2.318 123.384 121.223 -0.262 0.000 2.415 272 L HA 0.801 5.140 4.340 -0.003 0.000 0.256 272 L C -0.207 176.619 176.870 -0.073 0.000 1.010 272 L CA -1.069 53.693 54.840 -0.131 0.000 0.826 272 L CB 1.769 43.776 42.059 -0.087 0.000 1.405 272 L HN 0.404 nan 8.230 nan 0.000 0.410 273 R N -0.547 119.988 120.500 0.059 0.000 2.836 273 R HA 0.391 4.729 4.340 -0.003 0.000 0.269 273 R C -1.648 174.829 176.300 0.296 0.000 1.010 273 R CA -0.676 55.551 56.100 0.212 0.000 0.930 273 R CB 2.057 32.461 30.300 0.172 0.000 1.218 273 R HN 0.803 nan 8.270 nan 0.000 0.473 274 W N 4.024 125.460 121.300 0.227 0.000 2.308 274 W HA 0.041 4.699 4.660 -0.003 0.000 0.324 274 W C -0.807 175.787 176.519 0.125 0.000 1.387 274 W CA 0.369 57.830 57.345 0.194 0.000 1.250 274 W CB 0.699 30.296 29.460 0.229 0.000 1.257 274 W HN 0.592 nan 8.180 nan 0.000 0.554 275 E N 6.971 126.705 120.200 -0.776 0.000 2.593 275 E HA 0.256 4.604 4.350 -0.003 0.000 0.232 275 E C -2.536 173.325 176.600 -1.233 0.000 1.026 275 E CA -2.073 53.856 56.400 -0.785 0.000 0.772 275 E CB 0.640 30.134 29.700 -0.344 0.000 1.310 275 E HN 0.150 nan 8.360 nan 0.000 0.413 276 P HA 0.091 nan 4.420 nan 0.000 0.264 276 P C -2.038 175.016 177.300 -0.410 0.000 1.193 276 P CA -0.751 61.874 63.100 -0.791 0.000 0.763 276 P CB -0.244 31.261 31.700 -0.325 0.000 0.810 277 P HA 0.107 nan 4.420 nan 0.000 0.269 277 P C -1.742 175.495 177.300 -0.107 0.000 1.217 277 P CA -0.673 62.337 63.100 -0.149 0.000 0.783 277 P CB -1.064 30.593 31.700 -0.072 0.000 0.898 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 278 P CB 0.000 31.670 31.700 -0.050 0.000 0.726