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 2e6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTEQSA AGHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT LAH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 R N 1.767 122.370 120.500 0.171 0.000 2.338 2 R HA 0.830 5.169 4.340 -0.002 0.000 0.317 2 R C -1.284 175.147 176.300 0.219 0.000 0.968 2 R CA -0.510 55.756 56.100 0.277 0.000 0.849 2 R CB 1.701 32.192 30.300 0.317 0.000 1.128 2 R HN 0.658 nan 8.270 nan 0.000 0.448 3 I N 3.976 124.666 120.570 0.200 0.000 2.406 3 I HA 0.254 4.423 4.170 -0.002 0.000 0.290 3 I C -0.816 175.372 176.117 0.119 0.000 0.999 3 I CA -1.141 60.228 61.300 0.115 0.000 1.124 3 I CB 1.753 39.775 38.000 0.037 0.000 1.289 3 I HN 0.299 nan 8.210 nan 0.000 0.441 4 L N 8.384 129.671 121.223 0.106 0.000 2.275 4 L HA 0.558 4.897 4.340 -0.002 0.000 0.288 4 L C -0.706 176.162 176.870 -0.004 0.000 1.046 4 L CA -0.174 54.718 54.840 0.087 0.000 0.805 4 L CB 1.418 43.560 42.059 0.138 0.000 1.193 4 L HN 0.327 nan 8.230 nan 0.000 0.426 5 V N 4.921 124.778 119.914 -0.094 0.000 2.459 5 V HA 0.737 4.856 4.120 -0.002 0.000 0.295 5 V C 0.171 176.167 176.094 -0.164 0.000 1.029 5 V CA -0.253 61.945 62.300 -0.169 0.000 0.874 5 V CB 1.514 33.142 31.823 -0.325 0.000 0.985 5 V HN 0.941 nan 8.190 nan 0.000 0.438 6 T N 3.520 117.995 114.554 -0.132 0.000 2.681 6 T HA 0.675 5.024 4.350 -0.002 0.000 0.296 6 T C -1.453 173.176 174.700 -0.119 0.000 1.157 6 T CA -0.471 61.560 62.100 -0.115 0.000 1.025 6 T CB 1.938 70.790 68.868 -0.026 0.000 1.441 6 T HN 0.965 nan 8.240 nan 0.000 0.504 7 N N 0.045 118.690 118.700 -0.092 0.000 3.378 7 N HA 0.290 5.028 4.740 -0.002 0.000 0.294 7 N C -1.033 174.462 175.510 -0.025 0.000 1.544 7 N CA -0.212 52.799 53.050 -0.066 0.000 0.872 7 N CB 0.512 38.932 38.487 -0.112 0.000 1.670 7 N HN 0.632 nan 8.380 nan 0.000 0.551 8 D N -2.216 118.184 120.400 0.000 0.000 2.500 8 D HA 0.158 4.797 4.640 -0.002 0.000 0.217 8 D C -0.346 175.982 176.300 0.046 0.000 1.159 8 D CA 0.207 54.228 54.000 0.035 0.000 0.828 8 D CB -0.054 40.781 40.800 0.060 0.000 1.039 8 D HN 0.421 nan 8.370 nan 0.000 0.512 9 D N 0.901 121.320 120.400 0.031 0.000 2.355 9 D HA 0.287 4.926 4.640 -0.002 0.000 0.218 9 D C 1.157 177.493 176.300 0.061 0.000 1.004 9 D CA 1.217 55.250 54.000 0.054 0.000 0.880 9 D CB 0.674 41.509 40.800 0.058 0.000 0.911 9 D HN 0.462 nan 8.370 nan 0.000 0.528 10 G N 0.815 109.628 108.800 0.021 0.000 2.587 10 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.686 10 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.686 10 G C 0.314 175.174 174.900 -0.066 0.000 1.236 10 G CA -0.459 44.651 45.100 0.017 0.000 0.820 10 G HN 0.083 nan 8.290 nan 0.000 0.645 11 I N 0.159 120.611 120.570 -0.196 0.000 2.700 11 I HA 0.033 4.202 4.170 -0.002 0.000 0.261 11 I C 1.818 177.827 176.117 -0.179 0.000 1.219 11 I CA 1.537 62.630 61.300 -0.344 0.000 1.463 11 I CB -0.196 37.406 38.000 -0.664 0.000 1.092 11 I HN 0.529 nan 8.210 nan 0.000 0.452 12 Y N -1.031 119.391 120.300 0.204 0.000 2.458 12 Y HA 0.325 4.873 4.550 -0.002 0.000 0.256 12 Y C 1.546 177.611 175.900 0.275 0.000 1.159 12 Y CA -0.113 58.163 58.100 0.294 0.000 1.261 12 Y CB -0.582 37.991 38.460 0.188 0.000 1.119 12 Y HN 0.000 nan 8.280 nan 0.000 0.524 13 S N 3.657 119.518 115.700 0.269 0.000 2.516 13 S HA 0.043 4.512 4.470 -0.002 0.000 0.282 13 S C -1.109 173.598 174.600 0.179 0.000 1.286 13 S CA -1.252 57.054 58.200 0.177 0.000 1.066 13 S CB 0.795 64.027 63.200 0.054 0.000 0.884 13 S HN 0.131 nan 8.310 nan 0.000 0.491 14 P HA 0.002 nan 4.420 nan 0.000 0.222 14 P C 1.468 178.568 177.300 -0.333 0.000 1.147 14 P CA 1.140 64.320 63.100 0.134 0.000 0.790 14 P CB -0.314 31.534 31.700 0.247 0.000 0.780 15 G N 0.655 109.210 108.800 -0.407 0.000 2.422 15 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 15 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 15 G C 1.497 176.073 174.900 -0.540 0.000 1.140 15 G CA 0.430 45.062 45.100 -0.780 0.000 0.775 15 G HN 0.253 nan 8.290 nan 0.000 0.545 16 L N -0.614 120.353 121.223 -0.427 0.000 2.017 16 L HA 0.082 4.421 4.340 -0.002 0.000 0.208 16 L C 2.466 178.901 176.870 -0.725 0.000 1.073 16 L CA 1.571 56.051 54.840 -0.599 0.000 0.745 16 L CB -0.506 41.090 42.059 -0.772 0.000 0.894 16 L HN 0.406 nan 8.230 nan 0.000 0.432 17 W N -0.811 120.359 121.300 -0.217 0.000 2.467 17 W HA 0.084 4.743 4.660 -0.002 0.000 0.275 17 W C 2.466 178.866 176.519 -0.198 0.000 1.239 17 W CA 0.769 58.015 57.345 -0.165 0.000 1.266 17 W CB -0.545 28.891 29.460 -0.041 0.000 1.112 17 W HN 0.235 nan 8.180 nan 0.000 0.576 18 A N 0.163 122.863 122.820 -0.200 0.000 1.930 18 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 18 A C 1.915 179.372 177.584 -0.211 0.000 1.175 18 A CA 1.405 53.314 52.037 -0.213 0.000 0.627 18 A CB -0.800 17.875 19.000 -0.541 0.000 0.815 18 A HN 0.260 nan 8.150 nan 0.000 0.443 19 L N -0.392 120.632 121.223 -0.332 0.000 2.109 19 L HA 0.070 4.409 4.340 -0.002 0.000 0.207 19 L C 2.606 179.264 176.870 -0.353 0.000 1.086 19 L CA 1.949 56.570 54.840 -0.365 0.000 0.760 19 L CB -0.756 41.050 42.059 -0.422 0.000 0.910 19 L HN 0.317 nan 8.230 nan 0.000 0.437 20 A N -0.889 121.674 122.820 -0.429 0.000 1.902 20 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 20 A C 2.314 179.603 177.584 -0.492 0.000 1.181 20 A CA 1.673 53.329 52.037 -0.634 0.000 0.623 20 A CB -0.666 17.747 19.000 -0.979 0.000 0.818 20 A HN 0.527 nan 8.150 nan 0.000 0.443 21 E N 0.400 120.513 120.200 -0.146 0.000 2.106 21 E HA -0.110 4.238 4.350 -0.002 0.000 0.192 21 E C 2.186 178.831 176.600 0.075 0.000 0.984 21 E CA 1.215 57.704 56.400 0.148 0.000 0.806 21 E CB -0.312 29.518 29.700 0.216 0.000 0.750 21 E HN 0.455 nan 8.360 nan 0.000 0.458 22 A N 1.312 124.138 122.820 0.010 0.000 1.877 22 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 22 A C 2.441 180.118 177.584 0.155 0.000 1.186 22 A CA 2.099 54.174 52.037 0.064 0.000 0.620 22 A CB -0.727 18.279 19.000 0.010 0.000 0.822 22 A HN 0.341 nan 8.150 nan 0.000 0.443 23 A N 0.366 123.212 122.820 0.044 0.000 2.019 23 A HA -0.058 4.261 4.320 -0.002 0.000 0.219 23 A C 2.380 180.066 177.584 0.169 0.000 1.164 23 A CA 2.055 54.166 52.037 0.123 0.000 0.644 23 A CB -0.932 18.024 19.000 -0.073 0.000 0.805 23 A HN 1.052 nan 8.150 nan 0.000 0.449 24 S N -0.696 115.049 115.700 0.075 0.000 2.500 24 S HA -0.145 4.324 4.470 -0.002 0.000 0.239 24 S C 1.435 176.054 174.600 0.031 0.000 0.989 24 S CA 1.121 59.382 58.200 0.101 0.000 0.951 24 S CB -0.295 63.066 63.200 0.268 0.000 0.759 24 S HN 0.558 nan 8.310 nan 0.000 0.523 25 Q N -0.089 119.679 119.800 -0.053 0.000 2.472 25 Q HA 0.227 4.566 4.340 -0.002 0.000 0.208 25 Q C 0.383 176.026 176.000 -0.596 0.000 0.958 25 Q CA 0.626 56.218 55.803 -0.351 0.000 0.932 25 Q CB -0.389 28.025 28.738 -0.540 0.000 1.007 25 Q HN 0.802 nan 8.270 nan 0.000 0.508 26 F N -1.268 118.688 119.950 0.011 0.000 2.767 26 F HA 0.464 4.990 4.527 -0.002 0.000 0.323 26 F C 1.131 176.946 175.800 0.026 0.000 1.091 26 F CA 0.089 58.102 58.000 0.022 0.000 1.192 26 F CB 1.178 40.197 39.000 0.031 0.000 1.056 26 F HN -0.030 nan 8.300 nan 0.000 0.571 27 G N -0.099 108.794 108.800 0.155 0.000 2.340 27 G HA2 0.266 4.225 3.960 -0.002 0.000 0.299 27 G HA3 0.266 4.225 3.960 -0.002 0.000 0.299 27 G C -1.630 173.292 174.900 0.037 0.000 1.291 27 G CA -1.018 44.144 45.100 0.104 0.000 0.841 27 G HN -0.060 nan 8.290 nan 0.000 0.500 28 E N -0.479 119.731 120.200 0.017 0.000 2.316 28 E HA 0.441 4.789 4.350 -0.002 0.000 0.275 28 E C -0.502 175.877 176.600 -0.368 0.000 1.029 28 E CA -0.301 56.012 56.400 -0.145 0.000 0.871 28 E CB 2.164 31.852 29.700 -0.019 0.000 1.022 28 E HN 0.225 nan 8.360 nan 0.000 0.418 29 V N 4.609 124.186 119.914 -0.561 0.000 2.513 29 V HA 0.407 4.525 4.120 -0.002 0.000 0.299 29 V C -0.801 174.694 176.094 -0.999 0.000 1.035 29 V CA -0.585 61.366 62.300 -0.582 0.000 0.889 29 V CB 0.581 32.159 31.823 -0.408 0.000 0.988 29 V HN 0.488 nan 8.190 nan 0.000 0.440 30 F N 3.050 122.803 119.950 -0.330 0.000 2.540 30 F HA 0.690 5.215 4.527 -0.002 0.000 0.317 30 F C -0.149 175.363 175.800 -0.480 0.000 1.104 30 F CA -0.945 56.652 58.000 -0.672 0.000 0.913 30 F CB 2.004 40.160 39.000 -1.407 0.000 1.170 30 F HN 0.138 nan 8.300 nan 0.000 0.450 31 V N 2.272 122.078 119.914 -0.180 0.000 2.513 31 V HA 0.873 4.992 4.120 -0.002 0.000 0.299 31 V C -0.511 175.694 176.094 0.185 0.000 1.035 31 V CA -0.802 61.453 62.300 -0.075 0.000 0.889 31 V CB 1.584 33.299 31.823 -0.179 0.000 0.988 31 V HN 0.907 nan 8.190 nan 0.000 0.440 32 A N 3.696 126.596 122.820 0.132 0.000 2.446 32 A HA 0.928 5.246 4.320 -0.002 0.000 0.282 32 A C -0.457 177.157 177.584 0.049 0.000 1.102 32 A CA 0.005 52.164 52.037 0.203 0.000 0.737 32 A CB 1.300 20.458 19.000 0.264 0.000 1.212 32 A HN 1.423 nan 8.150 nan 0.000 0.434 33 A N 3.199 126.024 122.820 0.008 0.000 2.515 33 A HA 0.979 5.298 4.320 -0.002 0.000 0.296 33 A C -3.215 174.351 177.584 -0.029 0.000 1.094 33 A CA -1.926 50.078 52.037 -0.055 0.000 0.718 33 A CB 1.219 20.120 19.000 -0.164 0.000 1.307 33 A HN 0.454 nan 8.150 nan 0.000 0.408 34 P HA 0.125 nan 4.420 nan 0.000 0.265 34 P C -0.687 176.618 177.300 0.008 0.000 1.193 34 P CA 0.282 63.393 63.100 0.019 0.000 0.765 34 P CB 0.497 32.219 31.700 0.038 0.000 0.823 35 D N 1.077 121.508 120.400 0.052 0.000 2.377 35 D HA 0.114 4.753 4.640 -0.002 0.000 0.245 35 D C 0.065 176.442 176.300 0.128 0.000 1.196 35 D CA 0.053 54.102 54.000 0.081 0.000 0.962 35 D CB 0.591 41.478 40.800 0.146 0.000 1.127 35 D HN 0.136 nan 8.370 nan 0.000 0.471 36 T N 0.230 114.912 114.554 0.213 0.000 2.816 36 T HA 0.184 4.532 4.350 -0.002 0.000 0.282 36 T C -0.637 174.154 174.700 0.152 0.000 0.993 36 T CA -0.115 62.115 62.100 0.218 0.000 0.994 36 T CB 0.103 69.157 68.868 0.309 0.000 1.025 36 T HN 0.476 nan 8.240 nan 0.000 0.529 37 E N 1.504 121.775 120.200 0.119 0.000 2.414 37 E HA -0.167 4.182 4.350 -0.002 0.000 0.173 37 E C -0.559 176.093 176.600 0.087 0.000 1.551 37 E CA 0.296 56.750 56.400 0.090 0.000 0.661 37 E CB -0.851 28.898 29.700 0.083 0.000 1.108 37 E HN 0.570 nan 8.360 nan 0.000 0.365 38 Q N 0.421 120.269 119.800 0.080 0.000 2.365 38 Q HA 0.432 4.771 4.340 -0.002 0.000 0.269 38 Q C -0.309 175.726 176.000 0.058 0.000 1.061 38 Q CA -0.598 55.249 55.803 0.074 0.000 0.816 38 Q CB 2.334 31.120 28.738 0.079 0.000 1.325 38 Q HN 0.221 nan 8.270 nan 0.000 0.446 39 S N 0.905 116.637 115.700 0.053 0.000 2.572 39 S HA 0.337 4.806 4.470 -0.002 0.000 0.279 39 S C -0.074 174.545 174.600 0.032 0.000 1.341 39 S CA -0.303 57.920 58.200 0.039 0.000 1.043 39 S CB 0.484 63.705 63.200 0.035 0.000 0.887 39 S HN 0.635 nan 8.310 nan 0.000 0.516 40 A N 2.938 125.771 122.820 0.021 0.000 2.565 40 A HA 0.540 4.858 4.320 -0.002 0.000 0.237 40 A C 0.523 178.106 177.584 -0.001 0.000 1.053 40 A CA 0.459 52.503 52.037 0.011 0.000 0.755 40 A CB -0.633 18.370 19.000 0.005 0.000 0.980 40 A HN 1.506 nan 8.150 nan 0.000 0.506 41 A N 1.734 124.545 122.820 -0.015 0.000 2.602 41 A HA 0.823 5.142 4.320 -0.002 0.000 0.290 41 A C 0.430 177.959 177.584 -0.091 0.000 1.114 41 A CA -0.126 51.892 52.037 -0.031 0.000 0.683 41 A CB 0.438 19.438 19.000 -0.000 0.000 1.281 41 A HN 1.906 nan 8.150 nan 0.000 0.416 42 G N -1.245 107.495 108.800 -0.100 0.000 2.485 42 G HA2 0.427 4.385 3.960 -0.002 0.000 0.260 42 G HA3 0.427 4.385 3.960 -0.002 0.000 0.260 42 G C 0.157 174.931 174.900 -0.210 0.000 1.459 42 G CA 0.011 44.992 45.100 -0.197 0.000 1.060 42 G HN 0.734 nan 8.290 nan 0.000 0.546 43 H N -0.713 118.374 119.070 0.028 0.000 2.755 43 H HA 0.445 5.000 4.556 -0.002 0.000 0.273 43 H C 1.297 176.629 175.328 0.007 0.000 1.055 43 H CA 0.045 56.105 56.048 0.020 0.000 1.191 43 H CB 0.026 29.797 29.762 0.015 0.000 1.536 43 H HN 0.467 nan 8.280 nan 0.000 0.529 44 A N 1.033 123.909 122.820 0.094 0.000 2.272 44 A HA 0.423 4.742 4.320 -0.002 0.000 0.275 44 A C 0.434 178.047 177.584 0.048 0.000 1.096 44 A CA -0.514 51.554 52.037 0.053 0.000 0.822 44 A CB 0.341 19.358 19.000 0.029 0.000 1.088 44 A HN 0.207 nan 8.150 nan 0.000 0.495 45 I N 0.880 121.471 120.570 0.035 0.000 2.588 45 I HA 0.053 4.222 4.170 -0.002 0.000 0.283 45 I C 0.381 176.527 176.117 0.048 0.000 1.119 45 I CA 0.262 61.592 61.300 0.050 0.000 1.419 45 I CB 0.894 38.929 38.000 0.059 0.000 1.394 45 I HN 0.553 nan 8.210 nan 0.000 0.562 46 T N 7.246 121.836 114.554 0.059 0.000 2.738 46 T HA 0.289 4.638 4.350 -0.002 0.000 0.293 46 T C 0.180 174.924 174.700 0.072 0.000 0.913 46 T CA -0.177 61.968 62.100 0.075 0.000 1.103 46 T CB -0.085 68.852 68.868 0.116 0.000 0.880 46 T HN 0.176 nan 8.240 nan 0.000 0.526 47 I N 1.801 122.409 120.570 0.063 0.000 2.607 47 I HA 0.444 4.612 4.170 -0.002 0.000 0.305 47 I C 1.062 177.222 176.117 0.072 0.000 0.995 47 I CA -1.155 60.176 61.300 0.052 0.000 1.148 47 I CB 0.761 38.781 38.000 0.033 0.000 1.323 47 I HN 0.829 nan 8.210 nan 0.000 0.461 48 A N 4.041 126.893 122.820 0.054 0.000 2.550 48 A HA -0.252 4.067 4.320 -0.002 0.000 0.298 48 A C -0.015 177.646 177.584 0.129 0.000 1.485 48 A CA 1.412 53.484 52.037 0.059 0.000 0.780 48 A CB -2.189 16.834 19.000 0.040 0.000 1.045 48 A HN 0.980 nan 8.150 nan 0.000 0.423 49 H N -0.998 118.066 119.070 -0.011 0.000 3.188 49 H HA 0.505 5.060 4.556 -0.002 0.000 0.325 49 H C -2.764 172.555 175.328 -0.015 0.000 1.033 49 H CA -0.603 55.440 56.048 -0.008 0.000 1.443 49 H CB 1.453 31.213 29.762 -0.002 0.000 1.968 49 H HN 0.225 nan 8.280 nan 0.000 0.449 50 P HA 0.134 nan 4.420 nan 0.000 0.268 50 P C -0.781 176.338 177.300 -0.302 0.000 1.204 50 P CA -0.217 62.725 63.100 -0.263 0.000 0.768 50 P CB 1.375 32.949 31.700 -0.209 0.000 0.842 51 V N 4.771 124.582 119.914 -0.172 0.000 2.555 51 V HA 0.362 4.481 4.120 -0.002 0.000 0.302 51 V C 0.625 176.635 176.094 -0.139 0.000 1.038 51 V CA -0.836 61.388 62.300 -0.126 0.000 0.887 51 V CB 1.774 33.555 31.823 -0.070 0.000 0.991 51 V HN 0.513 nan 8.190 nan 0.000 0.434 52 R N 2.895 123.317 120.500 -0.131 0.000 2.404 52 R HA 0.855 5.194 4.340 -0.002 0.000 0.291 52 R C -0.312 175.792 176.300 -0.328 0.000 1.025 52 R CA -0.304 55.651 56.100 -0.242 0.000 0.991 52 R CB 1.532 31.751 30.300 -0.135 0.000 1.053 52 R HN 0.852 nan 8.270 nan 0.000 0.479 53 A N 2.732 125.213 122.820 -0.565 0.000 2.547 53 A HA 0.693 5.012 4.320 -0.002 0.000 0.297 53 A C -1.791 175.507 177.584 -0.476 0.000 1.056 53 A CA -0.705 51.126 52.037 -0.343 0.000 0.688 53 A CB 1.296 20.233 19.000 -0.106 0.000 1.282 53 A HN 0.601 nan 8.150 nan 0.000 0.400 54 Y N 0.371 120.842 120.300 0.285 0.000 2.512 54 Y HA 0.555 5.104 4.550 -0.002 0.000 0.348 54 Y C -2.561 173.357 175.900 0.031 0.000 0.990 54 Y CA -2.601 55.624 58.100 0.209 0.000 1.033 54 Y CB 1.763 40.301 38.460 0.130 0.000 1.259 54 Y HN 0.427 nan 8.280 nan 0.000 0.461 55 P HA -0.023 nan 4.420 nan 0.000 0.265 55 P C -0.807 176.449 177.300 -0.075 0.000 1.193 55 P CA 0.634 63.419 63.100 -0.524 0.000 0.765 55 P CB 0.315 31.847 31.700 -0.280 0.000 0.823 56 H N 4.553 123.545 119.070 -0.130 0.000 2.609 56 H HA 0.309 4.864 4.556 -0.002 0.000 0.344 56 H C -2.513 172.839 175.328 0.039 0.000 1.040 56 H CA -2.372 53.686 56.048 0.017 0.000 1.216 56 H CB 2.018 31.830 29.762 0.083 0.000 1.529 56 H HN 0.268 nan 8.280 nan 0.000 0.519 57 P HA 0.017 nan 4.420 nan 0.000 0.276 57 P C -0.116 177.021 177.300 -0.272 0.000 1.253 57 P CA -0.283 62.667 63.100 -0.250 0.000 0.766 57 P CB 0.825 32.380 31.700 -0.242 0.000 0.845 58 S N 5.224 120.840 115.700 -0.140 0.000 2.576 58 S HA 0.247 4.716 4.470 -0.002 0.000 0.272 58 S C -1.839 172.478 174.600 -0.471 0.000 1.352 58 S CA -1.021 56.946 58.200 -0.390 0.000 1.021 58 S CB -0.995 62.027 63.200 -0.297 0.000 0.887 58 S HN 0.408 nan 8.310 nan 0.000 0.542 59 P HA 0.088 nan 4.420 nan 0.000 0.268 59 P C 0.895 178.017 177.300 -0.297 0.000 1.208 59 P CA -0.378 62.447 63.100 -0.457 0.000 0.777 59 P CB 0.418 31.786 31.700 -0.553 0.000 0.875 60 L N 1.042 122.123 121.223 -0.237 0.000 2.042 60 L HA -0.144 4.194 4.340 -0.002 0.000 0.210 60 L C 1.627 178.272 176.870 -0.374 0.000 1.076 60 L CA 1.457 56.114 54.840 -0.304 0.000 0.749 60 L CB -0.890 40.954 42.059 -0.359 0.000 0.893 60 L HN 0.486 nan 8.230 nan 0.000 0.432 61 H N 0.237 119.258 119.070 -0.083 0.000 2.638 61 H HA 0.583 5.138 4.556 -0.002 0.000 0.293 61 H C -0.292 175.014 175.328 -0.036 0.000 1.316 61 H CA 0.192 56.212 56.048 -0.046 0.000 1.099 61 H CB 0.050 29.802 29.762 -0.017 0.000 1.515 61 H HN 0.241 nan 8.280 nan 0.000 0.505 62 A N 1.065 123.882 122.820 -0.005 0.000 2.589 62 A HA 0.536 4.854 4.320 -0.002 0.000 0.296 62 A C -2.720 174.832 177.584 -0.053 0.000 1.062 62 A CA -1.473 50.584 52.037 0.033 0.000 0.686 62 A CB 1.361 20.378 19.000 0.028 0.000 1.282 62 A HN 0.024 nan 8.150 nan 0.000 0.404 63 P HA 0.087 nan 4.420 nan 0.000 0.270 63 P C -0.375 176.609 177.300 -0.527 0.000 1.227 63 P CA 0.009 62.945 63.100 -0.273 0.000 0.788 63 P CB 0.228 31.737 31.700 -0.318 0.000 0.926 64 H N 1.440 120.162 119.070 -0.580 0.000 2.629 64 H HA 0.257 4.812 4.556 -0.002 0.000 0.357 64 H C -1.144 173.660 175.328 -0.873 0.000 1.121 64 H CA 0.352 56.089 56.048 -0.519 0.000 1.406 64 H CB 0.123 29.709 29.762 -0.294 0.000 1.456 64 H HN 0.163 nan 8.280 nan 0.000 0.579 65 F N 3.425 122.849 119.950 -0.877 0.000 2.588 65 F HA 0.287 4.813 4.527 -0.002 0.000 0.314 65 F C -2.243 173.210 175.800 -0.578 0.000 1.134 65 F CA -2.350 55.319 58.000 -0.551 0.000 0.961 65 F CB 1.745 40.691 39.000 -0.090 0.000 1.239 65 F HN 0.454 nan 8.300 nan 0.000 0.448 66 P HA 0.444 nan 4.420 nan 0.000 0.268 66 P C -1.065 176.385 177.300 0.250 0.000 1.205 66 P CA 0.080 63.288 63.100 0.180 0.000 0.771 66 P CB 0.877 32.818 31.700 0.402 0.000 0.858 67 A N 2.607 125.635 122.820 0.347 0.000 2.612 67 A HA 0.728 5.047 4.320 -0.002 0.000 0.293 67 A C -2.016 175.773 177.584 0.342 0.000 1.075 67 A CA -0.382 51.915 52.037 0.434 0.000 0.680 67 A CB 1.061 20.345 19.000 0.473 0.000 1.279 67 A HN 0.410 nan 8.150 nan 0.000 0.411 68 Y N 0.370 120.889 120.300 0.366 0.000 2.457 68 Y HA 0.559 5.108 4.550 -0.002 0.000 0.343 68 Y C 0.484 176.477 175.900 0.154 0.000 0.994 68 Y CA -0.580 57.680 58.100 0.267 0.000 1.031 68 Y CB 2.168 40.742 38.460 0.191 0.000 1.246 68 Y HN 0.799 nan 8.280 nan 0.000 0.449 69 R N 1.802 122.454 120.500 0.253 0.000 2.265 69 R HA 0.767 5.106 4.340 -0.002 0.000 0.319 69 R C -1.723 174.680 176.300 0.172 0.000 1.006 69 R CA -0.735 55.425 56.100 0.100 0.000 0.880 69 R CB 1.057 31.368 30.300 0.018 0.000 1.077 69 R HN 0.339 nan 8.270 nan 0.000 0.454 70 V N 4.064 124.042 119.914 0.105 0.000 2.417 70 V HA 0.342 4.461 4.120 -0.002 0.000 0.291 70 V C 0.454 176.592 176.094 0.073 0.000 1.024 70 V CA -0.980 61.364 62.300 0.075 0.000 0.861 70 V CB 1.603 33.458 31.823 0.053 0.000 0.985 70 V HN 0.766 nan 8.190 nan 0.000 0.436 71 R N 3.558 124.098 120.500 0.068 0.000 3.701 71 R HA 0.554 4.892 4.340 -0.002 0.000 0.210 71 R C 0.445 176.784 176.300 0.065 0.000 1.598 71 R CA 0.033 56.185 56.100 0.088 0.000 1.427 71 R CB 0.488 30.860 30.300 0.119 0.000 1.339 71 R HN 0.942 nan 8.270 nan 0.000 0.720 72 G N -0.207 108.632 108.800 0.064 0.000 2.561 72 G HA2 0.153 4.111 3.960 -0.002 0.000 0.310 72 G HA3 0.153 4.111 3.960 -0.002 0.000 0.310 72 G C -0.550 174.390 174.900 0.067 0.000 1.292 72 G CA -0.599 44.540 45.100 0.064 0.000 0.811 72 G HN 0.214 nan 8.290 nan 0.000 0.482 73 T N -1.301 113.295 114.554 0.070 0.000 2.816 73 T HA 0.504 4.853 4.350 -0.002 0.000 0.282 73 T C -1.611 173.137 174.700 0.080 0.000 0.993 73 T CA -0.992 61.158 62.100 0.084 0.000 0.994 73 T CB 1.906 70.830 68.868 0.094 0.000 1.025 73 T HN 0.105 nan 8.240 nan 0.000 0.529 74 P HA -0.041 nan 4.420 nan 0.000 0.215 74 P C 1.658 178.995 177.300 0.062 0.000 1.153 74 P CA 1.576 64.714 63.100 0.062 0.000 0.853 74 P CB -0.311 31.420 31.700 0.052 0.000 0.788 75 A N -0.299 122.563 122.820 0.069 0.000 1.933 75 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 75 A C 1.998 179.637 177.584 0.091 0.000 1.175 75 A CA 1.958 54.034 52.037 0.065 0.000 0.628 75 A CB -1.374 17.652 19.000 0.045 0.000 0.814 75 A HN 0.093 nan 8.150 nan 0.000 0.444 76 D N -0.379 120.067 120.400 0.077 0.000 2.144 76 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 76 D C 2.000 178.336 176.300 0.060 0.000 0.984 76 D CA 1.366 55.406 54.000 0.066 0.000 0.834 76 D CB -0.558 40.273 40.800 0.050 0.000 0.955 76 D HN 0.459 nan 8.370 nan 0.000 0.465 77 C N 0.176 119.513 119.300 0.062 0.000 2.425 77 C HA -0.066 4.392 4.460 -0.002 0.000 0.277 77 C C 2.918 177.958 174.990 0.084 0.000 1.280 77 C CA 0.135 59.191 59.018 0.063 0.000 1.744 77 C CB -0.785 26.989 27.740 0.057 0.000 1.989 77 C HN 0.168 nan 8.230 nan 0.000 0.491 78 V N 1.284 121.263 119.914 0.109 0.000 2.307 78 V HA -0.164 3.955 4.120 -0.002 0.000 0.245 78 V C 2.738 178.927 176.094 0.159 0.000 1.045 78 V CA 2.165 64.557 62.300 0.153 0.000 1.024 78 V CB -1.302 30.639 31.823 0.197 0.000 0.651 78 V HN 0.569 nan 8.190 nan 0.000 0.449 79 A N -0.080 122.860 122.820 0.201 0.000 1.883 79 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 79 A C 2.182 179.748 177.584 -0.029 0.000 1.186 79 A CA 2.304 54.407 52.037 0.111 0.000 0.624 79 A CB -0.662 18.438 19.000 0.167 0.000 0.822 79 A HN 0.453 nan 8.150 nan 0.000 0.444 80 L N -0.010 121.199 121.223 -0.024 0.000 2.056 80 L HA 0.015 4.354 4.340 -0.002 0.000 0.207 80 L C 2.396 179.193 176.870 -0.122 0.000 1.078 80 L CA 2.254 57.038 54.840 -0.093 0.000 0.749 80 L CB -0.992 40.996 42.059 -0.118 0.000 0.901 80 L HN 0.304 nan 8.230 nan 0.000 0.433 81 G N -0.366 108.416 108.800 -0.030 0.000 2.418 81 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 81 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 81 G C 1.553 176.467 174.900 0.023 0.000 1.158 81 G CA 1.008 46.150 45.100 0.069 0.000 0.771 81 G HN 0.430 nan 8.290 nan 0.000 0.545 82 L N -0.295 120.913 121.223 -0.025 0.000 2.191 82 L HA -0.093 4.246 4.340 -0.002 0.000 0.212 82 L C 2.586 179.378 176.870 -0.130 0.000 1.103 82 L CA 1.263 56.050 54.840 -0.088 0.000 0.769 82 L CB -0.553 41.380 42.059 -0.209 0.000 0.908 82 L HN 0.391 nan 8.230 nan 0.000 0.438 83 H N 0.639 119.564 119.070 -0.242 0.000 2.355 83 H HA -0.026 4.529 4.556 -0.002 0.000 0.303 83 H C 2.291 177.420 175.328 -0.333 0.000 1.061 83 H CA 1.023 56.913 56.048 -0.263 0.000 1.368 83 H CB 0.296 29.907 29.762 -0.252 0.000 1.412 83 H HN 0.250 nan 8.280 nan 0.000 0.523 84 L N -0.152 120.723 121.223 -0.580 0.000 2.156 84 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 84 L C 1.225 177.583 176.870 -0.853 0.000 1.095 84 L CA 1.040 55.346 54.840 -0.890 0.000 0.770 84 L CB -0.179 41.080 42.059 -1.333 0.000 0.914 84 L HN 0.195 nan 8.230 nan 0.000 0.439 85 F N -0.597 119.152 119.950 -0.335 0.000 2.698 85 F HA 0.322 4.847 4.527 -0.002 0.000 0.304 85 F C 1.445 176.973 175.800 -0.453 0.000 1.108 85 F CA -0.747 56.944 58.000 -0.515 0.000 1.263 85 F CB -0.137 38.435 39.000 -0.713 0.000 1.013 85 F HN -0.122 nan 8.300 nan 0.000 0.532 86 G N 2.542 111.224 108.800 -0.198 0.000 2.554 86 G HA2 0.302 4.261 3.960 -0.002 0.000 0.238 86 G HA3 0.302 4.261 3.960 -0.002 0.000 0.238 86 G C -2.144 172.677 174.900 -0.130 0.000 1.259 86 G CA -0.679 44.331 45.100 -0.150 0.000 0.843 86 G HN -0.019 nan 8.290 nan 0.000 0.582 87 P HA 0.397 nan 4.420 nan 0.000 0.282 87 P C -0.843 176.443 177.300 -0.024 0.000 1.249 87 P CA -0.421 62.646 63.100 -0.054 0.000 0.806 87 P CB 1.852 33.533 31.700 -0.032 0.000 0.984 88 V N 2.593 122.502 119.914 -0.009 0.000 2.555 88 V HA 0.179 4.298 4.120 -0.002 0.000 0.302 88 V C 0.747 176.862 176.094 0.036 0.000 1.038 88 V CA -0.222 62.101 62.300 0.038 0.000 0.887 88 V CB 1.765 33.618 31.823 0.051 0.000 0.991 88 V HN 0.558 nan 8.190 nan 0.000 0.434 89 D N 2.440 122.875 120.400 0.058 0.000 2.338 89 D HA 0.181 4.820 4.640 -0.002 0.000 0.208 89 D C 0.045 176.357 176.300 0.020 0.000 0.997 89 D CA 0.657 54.680 54.000 0.039 0.000 0.880 89 D CB 1.333 42.169 40.800 0.060 0.000 0.980 89 D HN 0.298 nan 8.370 nan 0.000 0.509 90 L N 0.636 121.885 121.223 0.043 0.000 2.445 90 L HA 0.397 4.736 4.340 -0.002 0.000 0.262 90 L C -1.652 175.247 176.870 0.050 0.000 0.974 90 L CA -0.760 54.094 54.840 0.023 0.000 0.822 90 L CB 2.609 44.704 42.059 0.060 0.000 1.339 90 L HN -0.351 nan 8.230 nan 0.000 0.409 91 V N 5.703 125.642 119.914 0.042 0.000 2.409 91 V HA 0.528 4.647 4.120 -0.002 0.000 0.291 91 V C -0.369 175.779 176.094 0.089 0.000 1.020 91 V CA -0.428 61.912 62.300 0.066 0.000 0.848 91 V CB 1.501 33.370 31.823 0.075 0.000 0.990 91 V HN 0.603 nan 8.190 nan 0.000 0.430 92 L N 3.816 125.088 121.223 0.083 0.000 2.341 92 L HA 0.667 5.006 4.340 -0.002 0.000 0.278 92 L C -0.081 176.835 176.870 0.077 0.000 1.005 92 L CA -0.235 54.689 54.840 0.140 0.000 0.818 92 L CB 2.079 44.177 42.059 0.065 0.000 1.259 92 L HN 0.635 nan 8.230 nan 0.000 0.418 93 S N 1.705 117.492 115.700 0.146 0.000 2.561 93 S HA 0.928 5.397 4.470 -0.002 0.000 0.303 93 S C -0.169 174.499 174.600 0.113 0.000 1.110 93 S CA 0.293 58.535 58.200 0.069 0.000 1.034 93 S CB 1.457 64.683 63.200 0.044 0.000 1.010 93 S HN 1.023 nan 8.310 nan 0.000 0.482 94 G N 2.211 111.017 108.800 0.009 0.000 2.270 94 G HA2 0.036 3.995 3.960 -0.002 0.000 0.268 94 G HA3 0.036 3.995 3.960 -0.002 0.000 0.268 94 G C -1.347 173.481 174.900 -0.119 0.000 1.312 94 G CA -0.325 44.786 45.100 0.018 0.000 1.050 94 G HN 1.058 nan 8.290 nan 0.000 0.474 95 V N 1.610 121.447 119.914 -0.129 0.000 2.470 95 V HA 0.333 4.451 4.120 -0.002 0.000 0.276 95 V C 0.908 177.053 176.094 0.086 0.000 1.040 95 V CA -0.104 62.225 62.300 0.048 0.000 1.008 95 V CB 0.823 32.712 31.823 0.111 0.000 0.990 95 V HN 0.742 nan 8.190 nan 0.000 0.477 96 N N 4.394 123.162 118.700 0.114 0.000 2.492 96 N HA 0.108 4.847 4.740 -0.002 0.000 0.262 96 N C -0.291 175.301 175.510 0.137 0.000 1.202 96 N CA -0.066 53.043 53.050 0.098 0.000 0.926 96 N CB 0.456 38.989 38.487 0.075 0.000 1.078 96 N HN 0.619 nan 8.380 nan 0.000 0.454 97 L N 3.209 124.510 121.223 0.130 0.000 2.404 97 L HA 0.446 4.785 4.340 -0.002 0.000 0.277 97 L C 0.829 177.755 176.870 0.093 0.000 1.184 97 L CA -0.427 54.496 54.840 0.139 0.000 1.013 97 L CB -0.729 41.414 42.059 0.140 0.000 1.318 97 L HN 0.762 nan 8.230 nan 0.000 0.435 98 G N 0.816 109.663 108.800 0.079 0.000 2.379 98 G HA2 0.013 3.972 3.960 -0.002 0.000 0.609 98 G HA3 0.013 3.972 3.960 -0.002 0.000 0.609 98 G C -0.558 174.369 174.900 0.044 0.000 1.484 98 G CA -0.452 44.680 45.100 0.054 0.000 0.921 98 G HN 0.478 nan 8.290 nan 0.000 0.658 99 S N 0.590 116.306 115.700 0.027 0.000 2.614 99 S HA 0.668 5.137 4.470 -0.002 0.000 0.265 99 S C 0.118 174.722 174.600 0.006 0.000 1.303 99 S CA -0.516 57.692 58.200 0.013 0.000 1.000 99 S CB 1.456 64.657 63.200 0.002 0.000 0.935 99 S HN 0.702 nan 8.310 nan 0.000 0.551 100 N N 1.267 119.961 118.700 -0.010 0.000 2.707 100 N HA 0.383 5.121 4.740 -0.002 0.000 0.249 100 N C -1.579 173.909 175.510 -0.037 0.000 1.299 100 N CA -0.146 52.890 53.050 -0.025 0.000 0.769 100 N CB 0.846 39.319 38.487 -0.023 0.000 1.236 100 N HN 0.560 nan 8.380 nan 0.000 0.524 101 L N -0.329 120.870 121.223 -0.040 0.000 2.333 101 L HA 0.671 5.010 4.340 -0.002 0.000 0.269 101 L C 1.460 178.320 176.870 -0.017 0.000 1.010 101 L CA -0.541 54.287 54.840 -0.019 0.000 0.818 101 L CB 1.726 43.789 42.059 0.007 0.000 1.306 101 L HN 0.495 nan 8.230 nan 0.000 0.430 102 G N 1.196 110.023 108.800 0.045 0.000 2.660 102 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.321 102 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.321 102 G C 0.976 175.964 174.900 0.147 0.000 1.246 102 G CA 0.819 45.992 45.100 0.121 0.000 1.000 102 G HN 1.026 nan 8.290 nan 0.000 0.550 103 H N 1.798 120.990 119.070 0.204 0.000 2.518 103 H HA 0.075 4.630 4.556 -0.002 0.000 0.289 103 H C 2.126 177.625 175.328 0.285 0.000 1.051 103 H CA 1.769 57.963 56.048 0.243 0.000 1.280 103 H CB -0.361 29.442 29.762 0.069 0.000 1.380 103 H HN 0.759 nan 8.280 nan 0.000 0.566 104 E N 0.847 120.747 120.200 -0.499 0.000 2.268 104 E HA -0.044 4.305 4.350 -0.002 0.000 0.195 104 E C 2.249 178.877 176.600 0.047 0.000 0.995 104 E CA 0.754 57.009 56.400 -0.243 0.000 0.836 104 E CB 0.029 29.578 29.700 -0.253 0.000 0.763 104 E HN 0.539 nan 8.360 nan 0.000 0.491 105 I N -0.159 120.448 120.570 0.061 0.000 2.208 105 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 105 I C 1.818 177.949 176.117 0.023 0.000 1.097 105 I CA 1.169 62.475 61.300 0.011 0.000 1.363 105 I CB -0.335 37.630 38.000 -0.058 0.000 1.051 105 I HN 0.234 nan 8.210 nan 0.000 0.413 106 W N 0.657 121.928 121.300 -0.048 0.000 2.325 106 W HA -0.218 4.441 4.660 -0.002 0.000 0.299 106 W C 2.251 178.583 176.519 -0.313 0.000 1.215 106 W CA 1.440 58.678 57.345 -0.179 0.000 1.244 106 W CB -0.667 28.654 29.460 -0.232 0.000 1.140 106 W HN 0.258 nan 8.180 nan 0.000 0.523 107 H N -2.094 117.128 119.070 0.253 0.000 2.549 107 H HA 0.217 4.772 4.556 -0.002 0.000 0.279 107 H C 0.671 176.085 175.328 0.143 0.000 1.018 107 H CA 0.102 56.282 56.048 0.219 0.000 1.175 107 H CB 0.105 29.983 29.762 0.195 0.000 1.485 107 H HN -0.229 nan 8.280 nan 0.000 0.543 108 S N 0.419 116.161 115.700 0.070 0.000 2.510 108 S HA 0.170 4.638 4.470 -0.002 0.000 0.279 108 S C 1.723 176.140 174.600 -0.306 0.000 1.284 108 S CA -0.083 58.095 58.200 -0.036 0.000 1.059 108 S CB 0.763 63.934 63.200 -0.048 0.000 0.901 108 S HN 0.564 nan 8.310 nan 0.000 0.491 109 G N 3.524 112.173 108.800 -0.253 0.000 2.448 109 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.218 109 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.218 109 G C 1.273 176.055 174.900 -0.197 0.000 1.135 109 G CA 0.919 45.771 45.100 -0.414 0.000 0.784 109 G HN 0.718 nan 8.290 nan 0.000 0.543 110 T N 1.030 115.527 114.554 -0.095 0.000 2.708 110 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 110 T C 2.553 177.207 174.700 -0.076 0.000 1.037 110 T CA 1.295 63.365 62.100 -0.048 0.000 1.146 110 T CB -0.241 68.622 68.868 -0.007 0.000 0.865 110 T HN 0.061 nan 8.240 nan 0.000 0.435 111 V N 1.746 121.592 119.914 -0.113 0.000 2.427 111 V HA -0.127 3.991 4.120 -0.002 0.000 0.248 111 V C 2.888 178.893 176.094 -0.149 0.000 1.051 111 V CA 1.470 63.694 62.300 -0.126 0.000 1.048 111 V CB -1.228 30.512 31.823 -0.138 0.000 0.666 111 V HN 0.520 nan 8.190 nan 0.000 0.456 112 A N 0.176 122.862 122.820 -0.223 0.000 1.940 112 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 112 A C 2.428 179.949 177.584 -0.105 0.000 1.176 112 A CA 2.218 54.132 52.037 -0.204 0.000 0.631 112 A CB -0.707 18.079 19.000 -0.356 0.000 0.814 112 A HN 0.573 nan 8.150 nan 0.000 0.446 113 A N -0.226 122.548 122.820 -0.077 0.000 1.873 113 A HA 0.195 4.513 4.320 -0.002 0.000 0.215 113 A C 2.533 180.112 177.584 -0.007 0.000 1.186 113 A CA 2.049 54.074 52.037 -0.020 0.000 0.616 113 A CB -1.074 17.925 19.000 -0.002 0.000 0.823 113 A HN 1.070 nan 8.150 nan 0.000 0.442 114 A N -0.060 122.749 122.820 -0.018 0.000 1.902 114 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 114 A C 2.137 179.716 177.584 -0.008 0.000 1.181 114 A CA 2.134 54.169 52.037 -0.003 0.000 0.623 114 A CB -0.496 18.492 19.000 -0.021 0.000 0.818 114 A HN 0.575 nan 8.150 nan 0.000 0.443 115 K N -0.878 119.492 120.400 -0.050 0.000 2.097 115 K HA -0.253 4.066 4.320 -0.002 0.000 0.206 115 K C 2.247 178.825 176.600 -0.036 0.000 1.049 115 K CA 1.777 58.037 56.287 -0.044 0.000 0.933 115 K CB -0.157 32.285 32.500 -0.097 0.000 0.717 115 K HN 0.397 nan 8.250 nan 0.000 0.442 116 Q N 0.250 120.003 119.800 -0.078 0.000 2.084 116 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 116 Q C 1.877 177.790 176.000 -0.145 0.000 0.978 116 Q CA 2.214 57.907 55.803 -0.184 0.000 0.844 116 Q CB -0.781 27.881 28.738 -0.126 0.000 0.898 116 Q HN 0.456 nan 8.270 nan 0.000 0.426 117 G N -0.982 107.848 108.800 0.050 0.000 2.422 117 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 117 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 117 G C 1.278 176.258 174.900 0.132 0.000 1.146 117 G CA 0.887 46.084 45.100 0.161 0.000 0.769 117 G HN 0.484 nan 8.290 nan 0.000 0.547 118 Y N 0.888 121.154 120.300 -0.055 0.000 2.200 118 Y HA 0.093 4.642 4.550 -0.002 0.000 0.290 118 Y C 2.571 178.428 175.900 -0.071 0.000 1.137 118 Y CA 0.956 59.014 58.100 -0.071 0.000 1.163 118 Y CB -0.177 38.232 38.460 -0.086 0.000 0.988 118 Y HN 0.095 nan 8.280 nan 0.000 0.518 119 L N -1.238 119.942 121.223 -0.073 0.000 2.191 119 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 119 L C 1.653 178.419 176.870 -0.173 0.000 1.103 119 L CA 1.181 55.902 54.840 -0.197 0.000 0.769 119 L CB -0.499 41.381 42.059 -0.298 0.000 0.908 119 L HN 0.208 nan 8.230 nan 0.000 0.438 120 F N -0.614 119.291 119.950 -0.074 0.000 2.773 120 F HA 0.128 4.654 4.527 -0.002 0.000 0.304 120 F C 1.676 177.412 175.800 -0.108 0.000 1.129 120 F CA 0.207 58.163 58.000 -0.072 0.000 1.378 120 F CB 0.199 39.174 39.000 -0.041 0.000 1.095 120 F HN 0.224 nan 8.300 nan 0.000 0.565 121 G N 1.027 109.810 108.800 -0.027 0.000 2.143 121 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.249 121 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.249 121 G C 0.024 174.859 174.900 -0.108 0.000 0.981 121 G CA -0.107 44.919 45.100 -0.123 0.000 0.665 121 G HN 0.270 nan 8.290 nan 0.000 0.528 122 L N 0.152 121.341 121.223 -0.056 0.000 2.331 122 L HA 0.711 5.050 4.340 -0.002 0.000 0.268 122 L C 0.861 177.687 176.870 -0.074 0.000 1.015 122 L CA -1.018 53.794 54.840 -0.047 0.000 0.807 122 L CB 1.584 43.649 42.059 0.010 0.000 1.293 122 L HN 0.094 nan 8.230 nan 0.000 0.451 123 S N 0.035 115.613 115.700 -0.203 0.000 2.601 123 S HA 0.733 5.202 4.470 -0.002 0.000 0.271 123 S C -0.255 174.105 174.600 -0.399 0.000 1.305 123 S CA -0.478 57.384 58.200 -0.563 0.000 1.022 123 S CB 1.501 64.049 63.200 -1.087 0.000 0.940 123 S HN 0.676 nan 8.310 nan 0.000 0.525 124 A N 0.797 123.366 122.820 -0.418 0.000 2.604 124 A HA 0.845 5.164 4.320 -0.002 0.000 0.295 124 A C -1.361 176.290 177.584 0.113 0.000 1.067 124 A CA -0.492 51.508 52.037 -0.062 0.000 0.683 124 A CB 1.144 20.150 19.000 0.011 0.000 1.281 124 A HN 1.194 nan 8.150 nan 0.000 0.407 125 A N -0.036 122.885 122.820 0.167 0.000 2.549 125 A HA 0.943 5.262 4.320 -0.002 0.000 0.297 125 A C -0.350 177.249 177.584 0.024 0.000 1.061 125 A CA 0.081 52.163 52.037 0.075 0.000 0.690 125 A CB 1.309 20.350 19.000 0.068 0.000 1.287 125 A HN 2.539 nan 8.150 nan 0.000 0.402 126 A N 0.880 123.604 122.820 -0.159 0.000 2.324 126 A HA 0.888 5.207 4.320 -0.002 0.000 0.330 126 A C -1.252 176.184 177.584 -0.247 0.000 1.165 126 A CA -0.327 51.675 52.037 -0.058 0.000 0.813 126 A CB 0.391 19.348 19.000 -0.073 0.000 1.197 126 A HN 0.813 nan 8.150 nan 0.000 0.484 127 F N 0.738 120.682 119.950 -0.011 0.000 2.540 127 F HA 0.658 5.184 4.527 -0.002 0.000 0.317 127 F C 0.469 176.277 175.800 0.014 0.000 1.104 127 F CA -0.138 57.864 58.000 0.004 0.000 0.913 127 F CB 2.713 41.722 39.000 0.015 0.000 1.170 127 F HN 0.473 nan 8.300 nan 0.000 0.450 128 S N 1.368 117.170 115.700 0.169 0.000 2.564 128 S HA 0.751 5.220 4.470 -0.002 0.000 0.274 128 S C -1.594 173.072 174.600 0.111 0.000 1.124 128 S CA -0.814 57.458 58.200 0.119 0.000 0.869 128 S CB 2.470 65.701 63.200 0.051 0.000 1.105 128 S HN 0.508 nan 8.310 nan 0.000 0.472 129 V N 3.381 123.358 119.914 0.104 0.000 2.709 129 V HA 0.673 4.791 4.120 -0.002 0.000 0.308 129 V C -2.597 173.513 176.094 0.026 0.000 1.062 129 V CA -2.469 59.866 62.300 0.059 0.000 0.901 129 V CB 2.261 34.125 31.823 0.068 0.000 1.003 129 V HN 0.727 nan 8.190 nan 0.000 0.425 130 P HA 0.189 nan 4.420 nan 0.000 0.268 130 P C -0.867 176.426 177.300 -0.012 0.000 1.205 130 P CA 0.123 63.217 63.100 -0.011 0.000 0.771 130 P CB 1.668 33.349 31.700 -0.032 0.000 0.858 131 L N 3.189 124.414 121.223 0.004 0.000 2.426 131 L HA 0.519 4.858 4.340 -0.002 0.000 0.260 131 L C -0.554 176.319 176.870 0.005 0.000 1.233 131 L CA -0.716 54.128 54.840 0.006 0.000 1.267 131 L CB -0.299 41.777 42.059 0.029 0.000 1.814 131 L HN 0.352 nan 8.230 nan 0.000 0.561 132 N N 0.296 119.003 118.700 0.011 0.000 2.482 132 N HA 0.050 4.789 4.740 -0.002 0.000 0.288 132 N C 0.040 175.549 175.510 -0.002 0.000 1.319 132 N CA 1.243 54.300 53.050 0.011 0.000 0.671 132 N CB -0.971 37.527 38.487 0.017 0.000 0.911 132 N HN 1.123 nan 8.380 nan 0.000 0.531 133 G N 0.676 109.474 108.800 -0.005 0.000 3.006 133 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.195 133 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.195 133 G C -0.745 174.145 174.900 -0.017 0.000 1.034 133 G CA 0.279 45.371 45.100 -0.013 0.000 0.807 133 G HN 1.018 nan 8.290 nan 0.000 0.469 134 E N -0.576 119.612 120.200 -0.020 0.000 3.337 134 E HA 0.410 4.759 4.350 -0.002 0.000 0.344 134 E C -0.204 176.374 176.600 -0.037 0.000 1.073 134 E CA -0.618 55.767 56.400 -0.026 0.000 0.873 134 E CB 0.658 30.337 29.700 -0.035 0.000 1.231 134 E HN 1.297 nan 8.360 nan 0.000 0.474 135 V N 0.115 120.010 119.914 -0.031 0.000 3.287 135 V HA 0.472 4.590 4.120 -0.002 0.000 0.306 135 V C -1.903 174.116 176.094 -0.124 0.000 1.103 135 V CA -0.821 61.451 62.300 -0.047 0.000 1.159 135 V CB -0.325 31.493 31.823 -0.010 0.000 1.036 135 V HN 0.776 nan 8.190 nan 0.000 0.487 136 P HA 0.260 nan 4.420 nan 0.000 0.279 136 P C -1.199 175.797 177.300 -0.506 0.000 1.252 136 P CA -0.100 62.741 63.100 -0.432 0.000 0.811 136 P CB 0.959 32.252 31.700 -0.679 0.000 1.035 137 D N 1.239 121.409 120.400 -0.383 0.000 2.499 137 D HA 0.156 4.795 4.640 -0.002 0.000 0.225 137 D C 0.390 176.574 176.300 -0.193 0.000 1.124 137 D CA -0.660 53.212 54.000 -0.212 0.000 0.938 137 D CB -0.508 40.240 40.800 -0.087 0.000 1.014 137 D HN 0.026 nan 8.370 nan 0.000 0.517 138 F N 1.945 121.934 119.950 0.066 0.000 2.408 138 F HA -0.011 4.515 4.527 -0.002 0.000 0.300 138 F C 2.359 178.204 175.800 0.075 0.000 1.090 138 F CA 0.773 58.818 58.000 0.074 0.000 1.427 138 F CB -0.428 38.618 39.000 0.076 0.000 1.070 138 F HN 0.487 nan 8.300 nan 0.000 0.549 139 A N -0.017 122.917 122.820 0.190 0.000 1.898 139 A HA 0.092 4.411 4.320 -0.002 0.000 0.214 139 A C 2.579 180.231 177.584 0.114 0.000 1.183 139 A CA 1.378 53.498 52.037 0.138 0.000 0.622 139 A CB -1.374 17.683 19.000 0.095 0.000 0.824 139 A HN 0.352 nan 8.150 nan 0.000 0.444 140 G N -0.618 108.239 108.800 0.095 0.000 2.484 140 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.218 140 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.218 140 G C 1.405 176.413 174.900 0.181 0.000 1.130 140 G CA 0.723 45.887 45.100 0.106 0.000 0.784 140 G HN 0.404 nan 8.290 nan 0.000 0.543 141 L N -0.415 120.919 121.223 0.186 0.000 2.418 141 L HA 0.184 4.523 4.340 -0.002 0.000 0.218 141 L C 2.741 179.783 176.870 0.287 0.000 1.125 141 L CA 0.062 55.069 54.840 0.278 0.000 0.835 141 L CB -0.166 42.019 42.059 0.210 0.000 0.953 141 L HN 0.180 nan 8.230 nan 0.000 0.454 142 R N 1.038 121.661 120.500 0.205 0.000 2.113 142 R HA -0.203 4.136 4.340 -0.002 0.000 0.244 142 R C -0.516 175.841 176.300 0.096 0.000 1.142 142 R CA 2.043 58.233 56.100 0.149 0.000 0.953 142 R CB -1.096 29.270 30.300 0.111 0.000 0.860 142 R HN 0.189 nan 8.270 nan 0.000 0.438 143 P HA -0.158 nan 4.420 nan 0.000 0.216 143 P C 0.252 177.439 177.300 -0.188 0.000 1.150 143 P CA 1.444 64.454 63.100 -0.149 0.000 0.837 143 P CB -0.175 31.347 31.700 -0.296 0.000 0.786 144 W N -1.070 120.280 121.300 0.084 0.000 2.436 144 W HA 0.042 4.701 4.660 -0.001 0.000 0.284 144 W C 2.157 178.747 176.519 0.119 0.000 1.225 144 W CA 0.238 57.644 57.345 0.101 0.000 1.271 144 W CB -0.893 28.632 29.460 0.108 0.000 1.114 144 W HN -0.140 nan 8.180 nan 0.000 0.559 145 L N -0.209 121.199 121.223 0.309 0.000 2.056 145 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 145 L C 2.250 179.218 176.870 0.164 0.000 1.078 145 L CA 1.106 56.073 54.840 0.212 0.000 0.749 145 L CB -0.869 41.257 42.059 0.111 0.000 0.901 145 L HN 0.052 nan 8.230 nan 0.000 0.433 146 L N -0.866 120.454 121.223 0.161 0.000 2.017 146 L HA -0.198 4.140 4.340 -0.002 0.000 0.208 146 L C 2.893 179.871 176.870 0.178 0.000 1.073 146 L CA 0.935 55.912 54.840 0.229 0.000 0.745 146 L CB -0.644 41.510 42.059 0.157 0.000 0.894 146 L HN 0.270 nan 8.230 nan 0.000 0.432 147 R N 0.286 120.834 120.500 0.079 0.000 2.083 147 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 147 R C 2.143 178.426 176.300 -0.028 0.000 1.137 147 R CA 2.356 58.459 56.100 0.005 0.000 0.951 147 R CB -0.832 29.439 30.300 -0.048 0.000 0.851 147 R HN 0.290 nan 8.270 nan 0.000 0.434 148 T N 2.020 116.619 114.554 0.075 0.000 2.720 148 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 148 T C 1.979 176.673 174.700 -0.010 0.000 1.037 148 T CA 1.467 63.605 62.100 0.064 0.000 1.144 148 T CB -0.174 68.886 68.868 0.321 0.000 0.864 148 T HN 0.191 nan 8.240 nan 0.000 0.444 149 L N 0.569 121.774 121.223 -0.030 0.000 2.083 149 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 149 L C 2.724 179.318 176.870 -0.460 0.000 1.083 149 L CA 1.360 56.031 54.840 -0.281 0.000 0.752 149 L CB -0.523 41.199 42.059 -0.563 0.000 0.899 149 L HN 0.346 nan 8.230 nan 0.000 0.433 150 E N -0.590 119.440 120.200 -0.283 0.000 2.077 150 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 150 E C 2.087 178.623 176.600 -0.107 0.000 0.989 150 E CA 1.776 58.115 56.400 -0.101 0.000 0.800 150 E CB -0.176 29.581 29.700 0.095 0.000 0.746 150 E HN 0.450 nan 8.360 nan 0.000 0.452 151 T N 1.840 116.306 114.554 -0.148 0.000 2.652 151 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 151 T C 2.007 176.654 174.700 -0.088 0.000 1.039 151 T CA 0.986 63.004 62.100 -0.136 0.000 1.153 151 T CB -0.300 68.374 68.868 -0.323 0.000 0.863 151 T HN 0.079 nan 8.240 nan 0.000 0.428 152 L N 0.517 121.646 121.223 -0.157 0.000 2.042 152 L HA -0.050 4.289 4.340 -0.002 0.000 0.210 152 L C 2.342 179.033 176.870 -0.297 0.000 1.076 152 L CA 1.144 55.801 54.840 -0.306 0.000 0.749 152 L CB -0.651 41.231 42.059 -0.296 0.000 0.893 152 L HN 0.258 nan 8.230 nan 0.000 0.432 153 L N -0.643 120.498 121.223 -0.137 0.000 2.549 153 L HA -0.111 4.228 4.340 -0.002 0.000 0.229 153 L C 2.421 179.308 176.870 0.028 0.000 1.158 153 L CA 0.599 55.436 54.840 -0.005 0.000 0.842 153 L CB -0.407 41.632 42.059 -0.033 0.000 0.952 153 L HN 0.243 nan 8.230 nan 0.000 0.452 154 R N -0.538 119.955 120.500 -0.012 0.000 2.254 154 R HA 0.182 4.521 4.340 -0.002 0.000 0.195 154 R C 0.623 176.930 176.300 0.011 0.000 0.957 154 R CA -0.113 55.996 56.100 0.015 0.000 1.024 154 R CB 0.206 30.512 30.300 0.010 0.000 0.952 154 R HN 0.246 nan 8.270 nan 0.000 0.484 155 L N 1.851 123.054 121.223 -0.033 0.000 2.483 155 L HA 0.004 4.343 4.340 -0.002 0.000 0.275 155 L C 1.027 177.949 176.870 0.088 0.000 1.220 155 L CA 0.071 54.891 54.840 -0.033 0.000 0.833 155 L CB 0.203 42.145 42.059 -0.195 0.000 1.102 155 L HN 0.096 nan 8.230 nan 0.000 0.490 156 E N 2.999 123.247 120.200 0.080 0.000 2.373 156 E HA 0.113 4.462 4.350 -0.002 0.000 0.267 156 E C -0.709 176.023 176.600 0.220 0.000 1.032 156 E CA -0.149 56.319 56.400 0.113 0.000 0.889 156 E CB 0.724 30.461 29.700 0.062 0.000 0.984 156 E HN 0.421 nan 8.360 nan 0.000 0.425 157 R N 3.725 124.345 120.500 0.200 0.000 2.668 157 R HA 0.450 4.789 4.340 -0.002 0.000 0.279 157 R C -1.873 174.493 176.300 0.109 0.000 0.976 157 R CA -1.716 54.504 56.100 0.201 0.000 0.978 157 R CB 1.124 31.513 30.300 0.148 0.000 1.133 157 R HN 0.473 nan 8.270 nan 0.000 0.484 158 P HA 0.199 nan 4.420 nan 0.000 0.281 158 P C -1.240 176.220 177.300 0.267 0.000 1.249 158 P CA -0.272 62.869 63.100 0.069 0.000 0.810 158 P CB 0.673 32.363 31.700 -0.017 0.000 1.008 159 F N 0.615 120.716 119.950 0.253 0.000 2.611 159 F HA 0.764 5.290 4.527 -0.002 0.000 0.324 159 F C -1.572 174.210 175.800 -0.030 0.000 1.061 159 F CA -1.738 56.337 58.000 0.125 0.000 0.954 159 F CB 1.147 40.196 39.000 0.080 0.000 1.301 159 F HN 0.131 nan 8.300 nan 0.000 0.482 160 L N 2.776 124.003 121.223 0.007 0.000 2.491 160 L HA 0.775 5.113 4.340 -0.002 0.000 0.267 160 L C -1.833 175.028 176.870 -0.016 0.000 0.971 160 L CA -0.531 54.176 54.840 -0.220 0.000 0.857 160 L CB 1.580 43.137 42.059 -0.837 0.000 1.226 160 L HN 0.638 nan 8.230 nan 0.000 0.408 161 V N 3.863 123.829 119.914 0.088 0.000 2.789 161 V HA 0.559 4.678 4.120 -0.002 0.000 0.311 161 V C -0.670 175.351 176.094 -0.121 0.000 1.073 161 V CA -0.745 61.567 62.300 0.021 0.000 0.921 161 V CB 2.199 34.065 31.823 0.071 0.000 1.009 161 V HN 0.771 nan 8.190 nan 0.000 0.426 162 N N 2.797 121.409 118.700 -0.146 0.000 2.444 162 N HA 0.557 5.296 4.740 -0.002 0.000 0.262 162 N C -1.158 174.201 175.510 -0.252 0.000 0.974 162 N CA -0.193 52.740 53.050 -0.196 0.000 0.933 162 N CB 1.594 39.998 38.487 -0.139 0.000 1.137 162 N HN 0.425 nan 8.380 nan 0.000 0.498 163 V N 3.464 123.158 119.914 -0.367 0.000 2.435 163 V HA 0.480 4.599 4.120 -0.002 0.000 0.290 163 V C -0.421 175.560 176.094 -0.188 0.000 1.030 163 V CA -0.842 61.245 62.300 -0.355 0.000 0.881 163 V CB 1.386 32.855 31.823 -0.589 0.000 0.983 163 V HN 0.681 nan 8.190 nan 0.000 0.445 164 N N 3.765 122.383 118.700 -0.137 0.000 2.354 164 N HA 0.719 5.457 4.740 -0.002 0.000 0.287 164 N C -1.424 174.050 175.510 -0.060 0.000 1.016 164 N CA -0.448 52.562 53.050 -0.066 0.000 0.871 164 N CB 1.901 40.347 38.487 -0.067 0.000 1.299 164 N HN 0.499 nan 8.380 nan 0.000 0.482 165 L N 3.636 124.855 121.223 -0.007 0.000 2.305 165 L HA 0.592 4.931 4.340 -0.002 0.000 0.284 165 L C -2.051 174.772 176.870 -0.078 0.000 1.013 165 L CA -1.692 53.128 54.840 -0.035 0.000 0.819 165 L CB 1.361 43.455 42.059 0.058 0.000 1.227 165 L HN 0.391 nan 8.230 nan 0.000 0.417 166 P HA 0.135 nan 4.420 nan 0.000 0.272 166 P C 0.913 178.121 177.300 -0.154 0.000 1.240 166 P CA -0.427 62.578 63.100 -0.159 0.000 0.791 166 P CB 1.137 32.706 31.700 -0.218 0.000 0.978 167 L N 0.141 121.282 121.223 -0.135 0.000 2.013 167 L HA -0.137 4.201 4.340 -0.002 0.000 0.212 167 L C 1.409 178.206 176.870 -0.121 0.000 1.073 167 L CA 1.847 56.612 54.840 -0.124 0.000 0.753 167 L CB -0.574 41.419 42.059 -0.110 0.000 0.890 167 L HN 0.374 nan 8.230 nan 0.000 0.432 168 R N -0.164 120.249 120.500 -0.146 0.000 2.363 168 R HA 0.310 4.648 4.340 -0.002 0.000 0.297 168 R C -2.431 173.715 176.300 -0.257 0.000 1.208 168 R CA -1.710 54.310 56.100 -0.134 0.000 1.121 168 R CB 0.992 31.238 30.300 -0.089 0.000 1.124 168 R HN -0.021 nan 8.270 nan 0.000 0.561 169 P HA 0.044 nan 4.420 nan 0.000 0.276 169 P C -0.262 176.631 177.300 -0.679 0.000 1.230 169 P CA -0.292 62.307 63.100 -0.835 0.000 0.776 169 P CB 0.807 31.508 31.700 -1.665 0.000 0.888 170 K N 1.418 121.502 120.400 -0.526 0.000 2.506 170 K HA 0.566 4.884 4.320 -0.002 0.000 0.204 170 K C 0.348 176.955 176.600 0.012 0.000 1.045 170 K CA -0.535 55.634 56.287 -0.197 0.000 1.074 170 K CB 0.318 32.665 32.500 -0.255 0.000 0.842 170 K HN 0.536 nan 8.250 nan 0.000 0.514 171 G N 0.704 109.451 108.800 -0.089 0.000 2.315 171 G HA2 0.286 4.245 3.960 -0.002 0.000 0.294 171 G HA3 0.286 4.245 3.960 -0.002 0.000 0.294 171 G C -2.366 172.736 174.900 0.336 0.000 1.300 171 G CA -0.997 44.356 45.100 0.422 0.000 0.843 171 G HN 0.125 nan 8.290 nan 0.000 0.527 172 F N -0.036 120.014 119.950 0.166 0.000 2.569 172 F HA 0.866 5.393 4.527 -0.001 0.000 0.312 172 F C -1.227 174.490 175.800 -0.138 0.000 1.109 172 F CA -0.924 57.084 58.000 0.012 0.000 0.919 172 F CB 1.783 40.826 39.000 0.072 0.000 1.211 172 F HN 0.471 nan 8.300 nan 0.000 0.446 173 L N 4.781 125.500 121.223 -0.839 0.000 2.455 173 L HA 0.326 4.665 4.340 -0.002 0.000 0.264 173 L C -1.539 174.903 176.870 -0.714 0.000 0.968 173 L CA -0.628 53.882 54.840 -0.549 0.000 0.827 173 L CB 2.194 44.037 42.059 -0.360 0.000 1.317 173 L HN 0.681 nan 8.230 nan 0.000 0.407 174 W N 2.082 123.225 121.300 -0.261 0.000 2.287 174 W HA 0.489 5.147 4.660 -0.002 0.000 0.313 174 W C 0.575 177.007 176.519 -0.145 0.000 1.267 174 W CA 0.140 57.384 57.345 -0.169 0.000 1.201 174 W CB 1.633 31.079 29.460 -0.023 0.000 1.196 174 W HN 0.440 nan 8.180 nan 0.000 0.536 175 T N 0.498 115.105 114.554 0.088 0.000 2.865 175 T HA 0.742 5.091 4.350 -0.002 0.000 0.294 175 T C -0.481 174.252 174.700 0.055 0.000 1.119 175 T CA -1.424 60.701 62.100 0.043 0.000 1.007 175 T CB 1.883 70.749 68.868 -0.004 0.000 1.225 175 T HN 0.537 nan 8.240 nan 0.000 0.515 176 R N 0.274 120.794 120.500 0.033 0.000 2.758 176 R HA 0.568 4.906 4.340 -0.002 0.000 0.265 176 R C -0.248 176.071 176.300 0.031 0.000 1.016 176 R CA -1.064 55.053 56.100 0.027 0.000 1.040 176 R CB 1.062 31.370 30.300 0.014 0.000 1.152 176 R HN 0.797 nan 8.270 nan 0.000 0.503 177 Q N 1.564 121.383 119.800 0.032 0.000 2.313 177 Q HA 0.045 4.384 4.340 -0.002 0.000 0.266 177 Q C -0.592 175.454 176.000 0.076 0.000 0.989 177 Q CA -0.059 55.774 55.803 0.050 0.000 0.890 177 Q CB 1.043 29.812 28.738 0.052 0.000 1.200 177 Q HN 0.632 nan 8.270 nan 0.000 0.396 178 S N 2.993 118.751 115.700 0.097 0.000 2.531 178 S HA 0.240 4.709 4.470 -0.002 0.000 0.279 178 S C -0.623 174.069 174.600 0.153 0.000 1.305 178 S CA -0.557 57.712 58.200 0.116 0.000 1.058 178 S CB 0.439 63.721 63.200 0.135 0.000 0.899 178 S HN 0.494 nan 8.310 nan 0.000 0.493 179 V N 7.287 127.282 119.914 0.136 0.000 2.380 179 V HA 0.404 4.522 4.120 -0.002 0.000 0.268 179 V C 0.051 176.224 176.094 0.132 0.000 1.008 179 V CA -0.609 61.786 62.300 0.158 0.000 0.823 179 V CB 0.632 32.534 31.823 0.132 0.000 1.053 179 V HN 0.834 nan 8.190 nan 0.000 0.446 180 R N 2.002 122.603 120.500 0.168 0.000 2.668 180 R HA 0.849 5.188 4.340 -0.002 0.000 0.279 180 R C 0.199 176.576 176.300 0.128 0.000 0.976 180 R CA -0.443 55.712 56.100 0.091 0.000 0.978 180 R CB 2.102 32.401 30.300 -0.001 0.000 1.133 180 R HN 0.677 nan 8.270 nan 0.000 0.484 181 A N 1.842 124.684 122.820 0.036 0.000 2.322 181 A HA 0.406 4.725 4.320 -0.002 0.000 0.269 181 A C -1.090 176.491 177.584 -0.005 0.000 1.094 181 A CA 0.022 52.095 52.037 0.060 0.000 0.807 181 A CB 0.339 19.345 19.000 0.010 0.000 1.047 181 A HN 0.656 nan 8.150 nan 0.000 0.487 182 Y N -0.875 119.384 120.300 -0.069 0.000 2.598 182 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 182 Y C 0.252 176.112 175.900 -0.066 0.000 1.038 182 Y CA -0.477 57.575 58.100 -0.079 0.000 1.100 182 Y CB 1.958 40.340 38.460 -0.130 0.000 1.281 182 Y HN 0.755 nan 8.280 nan 0.000 0.488 183 E N 0.422 120.668 120.200 0.077 0.000 2.165 183 E HA 0.394 4.743 4.350 -0.002 0.000 0.266 183 E C -0.531 176.103 176.600 0.056 0.000 0.889 183 E CA -0.736 55.686 56.400 0.035 0.000 0.756 183 E CB 1.152 30.853 29.700 0.002 0.000 1.131 183 E HN 0.880 nan 8.360 nan 0.000 0.411 184 G N 3.943 112.750 108.800 0.011 0.000 2.985 184 G HA2 0.201 4.159 3.960 -0.002 0.000 0.282 184 G HA3 0.201 4.159 3.960 -0.002 0.000 0.282 184 G C 0.035 174.936 174.900 0.001 0.000 0.791 184 G CA -0.384 44.699 45.100 -0.030 0.000 1.934 184 G HN 0.369 nan 8.290 nan 0.000 0.563 185 V N 2.013 121.962 119.914 0.058 0.000 2.485 185 V HA 0.105 4.224 4.120 -0.002 0.000 0.287 185 V C 0.256 176.460 176.094 0.184 0.000 1.022 185 V CA -0.002 62.358 62.300 0.101 0.000 1.067 185 V CB 1.022 32.907 31.823 0.103 0.000 0.967 185 V HN 0.284 nan 8.190 nan 0.000 0.479 186 V N 7.197 127.235 119.914 0.207 0.000 2.483 186 V HA 0.512 4.631 4.120 -0.002 0.000 0.297 186 V C -0.257 176.024 176.094 0.311 0.000 1.027 186 V CA -0.389 62.130 62.300 0.366 0.000 0.855 186 V CB 1.908 33.938 31.823 0.345 0.000 0.995 186 V HN 0.685 nan 8.190 nan 0.000 0.424 187 I N 6.836 127.623 120.570 0.361 0.000 2.420 187 I HA 0.386 4.554 4.170 -0.002 0.000 0.282 187 I C -2.497 173.766 176.117 0.243 0.000 1.019 187 I CA -1.948 59.515 61.300 0.272 0.000 1.130 187 I CB 2.356 40.501 38.000 0.242 0.000 1.262 187 I HN 0.409 nan 8.210 nan 0.000 0.454 188 P HA 0.224 nan 4.420 nan 0.000 0.269 188 P C -0.008 177.103 177.300 -0.315 0.000 1.215 188 P CA -0.052 62.936 63.100 -0.186 0.000 0.780 188 P CB 0.818 32.426 31.700 -0.154 0.000 0.898 189 G N 0.382 108.705 108.800 -0.795 0.000 2.645 189 G HA2 0.632 4.591 3.960 -0.002 0.000 0.292 189 G HA3 0.632 4.591 3.960 -0.002 0.000 0.292 189 G C -1.868 172.290 174.900 -1.237 0.000 1.415 189 G CA -0.736 43.797 45.100 -0.946 0.000 0.785 189 G HN 0.553 nan 8.290 nan 0.000 0.483 190 E N -0.237 119.526 120.200 -0.729 0.000 2.314 190 E HA 0.526 4.875 4.350 -0.002 0.000 0.272 190 E C -1.420 175.253 176.600 0.121 0.000 0.884 190 E CA -0.948 55.261 56.400 -0.317 0.000 0.753 190 E CB 2.278 31.874 29.700 -0.174 0.000 1.213 190 E HN 0.487 nan 8.360 nan 0.000 0.432 191 D N 1.737 122.313 120.400 0.294 0.000 2.383 191 D HA 0.151 4.790 4.640 -0.002 0.000 0.248 191 D C -1.287 175.078 176.300 0.110 0.000 1.170 191 D CA -2.137 52.016 54.000 0.256 0.000 0.977 191 D CB 0.206 41.089 40.800 0.139 0.000 1.120 191 D HN 0.247 nan 8.370 nan 0.000 0.481 192 P HA -0.164 nan 4.420 nan 0.000 0.224 192 P C 0.859 178.176 177.300 0.028 0.000 1.142 192 P CA 1.225 64.353 63.100 0.046 0.000 0.778 192 P CB 0.037 31.757 31.700 0.035 0.000 0.764 193 M N -2.082 117.533 119.600 0.026 0.000 2.383 193 M HA 0.271 4.750 4.480 -0.002 0.000 0.247 193 M C 1.189 177.495 176.300 0.010 0.000 1.117 193 M CA 0.655 55.963 55.300 0.013 0.000 0.995 193 M CB 0.074 32.679 32.600 0.007 0.000 1.480 193 M HN 0.030 nan 8.290 nan 0.000 0.485 194 G N 1.852 110.660 108.800 0.013 0.000 2.184 194 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.264 194 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.264 194 G C 0.075 174.966 174.900 -0.015 0.000 0.975 194 G CA -0.017 45.081 45.100 -0.005 0.000 0.642 194 G HN 0.463 nan 8.290 nan 0.000 0.536 195 R N 1.394 121.897 120.500 0.005 0.000 2.490 195 R HA 0.454 4.792 4.340 -0.002 0.000 0.280 195 R C -2.148 174.142 176.300 -0.017 0.000 1.077 195 R CA -1.239 54.861 56.100 -0.001 0.000 1.065 195 R CB 0.933 31.243 30.300 0.017 0.000 1.003 195 R HN 0.226 nan 8.270 nan 0.000 0.470 196 P HA 0.232 nan 4.420 nan 0.000 0.281 196 P C -1.173 176.008 177.300 -0.198 0.000 1.249 196 P CA -0.217 62.736 63.100 -0.246 0.000 0.810 196 P CB 0.845 32.388 31.700 -0.262 0.000 1.008 197 F N -0.657 118.999 119.950 -0.489 0.000 2.831 197 F HA 0.672 5.198 4.527 -0.002 0.000 0.318 197 F C -1.994 173.335 175.800 -0.784 0.000 1.174 197 F CA -1.429 56.262 58.000 -0.515 0.000 0.918 197 F CB 0.787 39.537 39.000 -0.416 0.000 1.364 197 F HN 0.134 nan 8.300 nan 0.000 0.475 198 Y N -0.103 120.171 120.300 -0.043 0.000 2.442 198 Y HA 0.467 5.015 4.550 -0.003 0.000 0.344 198 Y C -1.449 174.321 175.900 -0.216 0.000 0.976 198 Y CA -1.099 56.907 58.100 -0.157 0.000 1.040 198 Y CB 1.790 40.149 38.460 -0.168 0.000 1.228 198 Y HN 0.639 nan 8.280 nan 0.000 0.451 199 W N 3.652 125.051 121.300 0.164 0.000 2.338 199 W HA 0.506 5.165 4.660 -0.001 0.000 0.307 199 W C -0.954 175.705 176.519 0.233 0.000 1.167 199 W CA -0.431 57.000 57.345 0.142 0.000 1.208 199 W CB 0.693 30.261 29.460 0.180 0.000 1.228 199 W HN 0.391 nan 8.180 nan 0.000 0.499 200 F N 3.341 123.522 119.950 0.384 0.000 2.332 200 F HA 0.481 5.007 4.527 -0.003 0.000 0.368 200 F C 0.610 176.536 175.800 0.210 0.000 1.110 200 F CA -1.089 57.049 58.000 0.230 0.000 1.087 200 F CB 1.003 40.087 39.000 0.141 0.000 1.235 200 F HN 0.432 nan 8.300 nan 0.000 0.470 201 A N 6.197 129.231 122.820 0.357 0.000 3.064 201 A HA 0.392 4.710 4.320 -0.002 0.000 0.339 201 A C -2.581 175.104 177.584 0.169 0.000 1.078 201 A CA -1.556 50.615 52.037 0.223 0.000 0.869 201 A CB -0.457 18.638 19.000 0.158 0.000 1.067 201 A HN 0.334 nan 8.150 nan 0.000 0.480 202 P HA 0.208 nan 4.420 nan 0.000 0.268 202 P C -0.526 176.937 177.300 0.272 0.000 1.204 202 P CA 0.248 63.453 63.100 0.175 0.000 0.768 202 P CB 0.686 32.426 31.700 0.067 0.000 0.842 203 R N 3.708 124.342 120.500 0.224 0.000 2.621 203 R HA 0.585 4.923 4.340 -0.002 0.000 0.284 203 R C -2.881 173.201 176.300 -0.365 0.000 0.998 203 R CA -2.358 53.761 56.100 0.031 0.000 0.895 203 R CB 1.854 32.155 30.300 0.001 0.000 1.195 203 R HN 0.205 nan 8.270 nan 0.000 0.450 204 P HA 0.012 nan 4.420 nan 0.000 0.268 204 P C 0.470 177.533 177.300 -0.395 0.000 1.205 204 P CA -0.213 62.336 63.100 -0.918 0.000 0.771 204 P CB 0.961 32.285 31.700 -0.626 0.000 0.858 205 L N 1.258 122.297 121.223 -0.308 0.000 2.395 205 L HA -0.037 4.302 4.340 -0.002 0.000 0.218 205 L C 1.233 178.039 176.870 -0.107 0.000 1.130 205 L CA 1.330 56.077 54.840 -0.155 0.000 0.826 205 L CB -0.646 41.349 42.059 -0.108 0.000 0.941 205 L HN 0.539 nan 8.230 nan 0.000 0.451 206 K N -2.158 118.176 120.400 -0.110 0.000 2.469 206 K HA 0.431 4.749 4.320 -0.002 0.000 0.268 206 K C -0.757 175.817 176.600 -0.043 0.000 1.027 206 K CA -0.947 55.304 56.287 -0.059 0.000 0.893 206 K CB 1.094 33.571 32.500 -0.040 0.000 1.460 206 K HN -0.318 nan 8.250 nan 0.000 0.449 207 E N 0.426 120.622 120.200 -0.007 0.000 2.392 207 E HA 0.249 4.598 4.350 -0.002 0.000 0.259 207 E C -0.196 176.435 176.600 0.052 0.000 1.108 207 E CA -0.249 56.168 56.400 0.029 0.000 0.916 207 E CB 1.023 30.756 29.700 0.055 0.000 0.989 207 E HN 0.692 nan 8.360 nan 0.000 0.432 208 A N 2.506 125.385 122.820 0.099 0.000 2.477 208 A HA 0.047 4.366 4.320 -0.002 0.000 0.246 208 A C 0.291 177.957 177.584 0.136 0.000 1.078 208 A CA 0.000 52.115 52.037 0.131 0.000 0.770 208 A CB 0.026 19.139 19.000 0.189 0.000 1.011 208 A HN 0.516 nan 8.150 nan 0.000 0.494 209 E N 1.340 121.563 120.200 0.039 0.000 2.343 209 E HA 0.165 4.514 4.350 -0.002 0.000 0.269 209 E C -0.321 176.082 176.600 -0.329 0.000 1.047 209 E CA -0.298 56.041 56.400 -0.102 0.000 0.874 209 E CB 0.693 30.336 29.700 -0.094 0.000 1.033 209 E HN 0.717 nan 8.360 nan 0.000 0.409 210 E N 0.262 120.008 120.200 -0.755 0.000 2.442 210 E HA 0.075 4.424 4.350 -0.002 0.000 0.262 210 E C 0.746 176.899 176.600 -0.745 0.000 1.004 210 E CA 0.696 56.172 56.400 -1.539 0.000 0.928 210 E CB 0.467 29.361 29.700 -1.342 0.000 0.937 210 E HN 0.842 nan 8.360 nan 0.000 0.446 211 G N 2.421 110.861 108.800 -0.601 0.000 2.213 211 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.236 211 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.236 211 G C 0.491 175.371 174.900 -0.034 0.000 0.991 211 G CA 0.303 45.278 45.100 -0.209 0.000 0.629 211 G HN 0.689 nan 8.290 nan 0.000 0.517 212 T N -0.687 113.883 114.554 0.026 0.000 2.902 212 T HA 0.520 4.869 4.350 -0.002 0.000 0.280 212 T C 1.412 176.203 174.700 0.152 0.000 0.992 212 T CA 0.603 62.756 62.100 0.089 0.000 1.015 212 T CB 1.624 70.548 68.868 0.094 0.000 1.044 212 T HN 0.244 nan 8.240 nan 0.000 0.520 213 D N 0.868 121.321 120.400 0.089 0.000 2.097 213 D HA -0.201 4.438 4.640 -0.002 0.000 0.195 213 D C 1.954 178.302 176.300 0.081 0.000 0.989 213 D CA 1.108 55.140 54.000 0.054 0.000 0.827 213 D CB -0.405 40.400 40.800 0.007 0.000 0.966 213 D HN 0.639 nan 8.370 nan 0.000 0.456 214 R N -0.854 119.711 120.500 0.108 0.000 2.081 214 R HA -0.120 4.218 4.340 -0.002 0.000 0.235 214 R C 2.271 178.651 176.300 0.133 0.000 1.131 214 R CA 1.471 57.633 56.100 0.103 0.000 0.960 214 R CB -0.557 29.815 30.300 0.120 0.000 0.856 214 R HN 0.362 nan 8.270 nan 0.000 0.436 215 W N 0.704 122.010 121.300 0.011 0.000 2.358 215 W HA -0.149 4.509 4.660 -0.004 0.000 0.303 215 W C 2.024 178.565 176.519 0.036 0.000 1.208 215 W CA 1.971 59.327 57.345 0.019 0.000 1.274 215 W CB -0.356 29.116 29.460 0.021 0.000 1.138 215 W HN 0.181 nan 8.180 nan 0.000 0.515 216 A N 0.358 123.353 122.820 0.291 0.000 1.865 216 A HA -0.236 4.082 4.320 -0.002 0.000 0.217 216 A C 2.111 179.667 177.584 -0.047 0.000 1.191 216 A CA 3.172 55.299 52.037 0.150 0.000 0.623 216 A CB -1.658 17.449 19.000 0.178 0.000 0.826 216 A HN 0.573 nan 8.150 nan 0.000 0.444 217 V N -2.191 117.685 119.914 -0.065 0.000 2.407 217 V HA -0.100 4.019 4.120 -0.002 0.000 0.248 217 V C 2.555 178.530 176.094 -0.199 0.000 1.055 217 V CA 1.914 64.140 62.300 -0.124 0.000 1.049 217 V CB -1.660 30.110 31.823 -0.088 0.000 0.662 217 V HN 0.550 nan 8.190 nan 0.000 0.455 218 A N -0.385 122.307 122.820 -0.213 0.000 2.019 218 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 218 A C 2.112 179.464 177.584 -0.387 0.000 1.164 218 A CA 1.648 53.529 52.037 -0.260 0.000 0.644 218 A CB -0.481 18.379 19.000 -0.233 0.000 0.805 218 A HN 0.618 nan 8.150 nan 0.000 0.449 219 Q N -1.468 118.015 119.800 -0.528 0.000 2.403 219 Q HA 0.192 4.530 4.340 -0.002 0.000 0.203 219 Q C 1.147 176.699 176.000 -0.747 0.000 0.932 219 Q CA 0.736 56.148 55.803 -0.650 0.000 0.945 219 Q CB 0.143 28.404 28.738 -0.795 0.000 1.045 219 Q HN 0.981 nan 8.270 nan 0.000 0.511 220 G N 0.597 109.058 108.800 -0.564 0.000 2.141 220 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.242 220 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.242 220 G C -0.300 174.228 174.900 -0.619 0.000 0.982 220 G CA -0.286 44.473 45.100 -0.568 0.000 0.662 220 G HN 0.220 nan 8.290 nan 0.000 0.527 221 F N 0.178 119.951 119.950 -0.295 0.000 2.422 221 F HA 0.631 5.157 4.527 -0.002 0.000 0.333 221 F C 0.945 176.553 175.800 -0.320 0.000 1.095 221 F CA -1.219 56.603 58.000 -0.297 0.000 1.038 221 F CB 1.694 40.564 39.000 -0.217 0.000 1.156 221 F HN -0.036 nan 8.300 nan 0.000 0.483 222 V N 2.139 121.967 119.914 -0.143 0.000 2.655 222 V HA 0.163 4.282 4.120 -0.002 0.000 0.300 222 V C 0.208 176.079 176.094 -0.372 0.000 1.044 222 V CA -0.005 62.173 62.300 -0.203 0.000 1.095 222 V CB 1.131 32.926 31.823 -0.045 0.000 0.952 222 V HN 0.781 nan 8.190 nan 0.000 0.485 223 S N 4.197 119.697 115.700 -0.332 0.000 2.454 223 S HA 0.791 5.259 4.470 -0.002 0.000 0.306 223 S C -0.386 173.939 174.600 -0.458 0.000 1.100 223 S CA -0.170 57.799 58.200 -0.386 0.000 1.087 223 S CB 1.293 64.382 63.200 -0.184 0.000 1.019 223 S HN 1.143 nan 8.310 nan 0.000 0.480 224 A N 4.118 126.569 122.820 -0.615 0.000 2.340 224 A HA 0.668 4.987 4.320 -0.002 0.000 0.297 224 A C -0.334 177.123 177.584 -0.211 0.000 1.195 224 A CA -0.635 51.072 52.037 -0.550 0.000 0.769 224 A CB 1.060 19.448 19.000 -1.020 0.000 1.163 224 A HN 0.708 nan 8.150 nan 0.000 0.472 225 T N 5.752 120.256 114.554 -0.083 0.000 2.770 225 T HA 0.577 4.926 4.350 -0.002 0.000 0.283 225 T C -2.797 171.951 174.700 0.081 0.000 0.988 225 T CA -1.152 60.974 62.100 0.043 0.000 0.957 225 T CB 1.462 70.320 68.868 -0.017 0.000 0.930 225 T HN 0.531 nan 8.240 nan 0.000 0.443 226 P HA 0.353 nan 4.420 nan 0.000 0.281 226 P C -0.868 176.418 177.300 -0.023 0.000 1.252 226 P CA -0.460 62.692 63.100 0.087 0.000 0.778 226 P CB 0.942 32.678 31.700 0.059 0.000 0.895 227 L N 3.631 124.798 121.223 -0.094 0.000 2.330 227 L HA 0.561 4.899 4.340 -0.002 0.000 0.271 227 L C 1.088 177.850 176.870 -0.181 0.000 1.013 227 L CA -1.070 53.680 54.840 -0.149 0.000 0.816 227 L CB 1.686 43.628 42.059 -0.195 0.000 1.287 227 L HN 0.261 nan 8.230 nan 0.000 0.435 228 R N 1.182 121.592 120.500 -0.150 0.000 2.598 228 R HA 0.420 4.759 4.340 -0.002 0.000 0.279 228 R C 0.558 176.781 176.300 -0.129 0.000 0.984 228 R CA -0.677 55.356 56.100 -0.111 0.000 0.999 228 R CB 1.776 32.032 30.300 -0.072 0.000 1.114 228 R HN 0.605 nan 8.270 nan 0.000 0.493 229 L N 0.177 121.370 121.223 -0.049 0.000 2.249 229 L HA 0.039 4.378 4.340 -0.002 0.000 0.207 229 L C 0.546 177.382 176.870 -0.056 0.000 1.090 229 L CA 0.506 55.325 54.840 -0.036 0.000 0.802 229 L CB 0.103 42.211 42.059 0.083 0.000 0.947 229 L HN 0.584 nan 8.230 nan 0.000 0.453 230 D N 0.665 121.047 120.400 -0.031 0.000 2.339 230 D HA 0.082 4.721 4.640 -0.002 0.000 0.256 230 D C 0.688 176.968 176.300 -0.034 0.000 1.214 230 D CA 0.229 54.216 54.000 -0.022 0.000 0.877 230 D CB 1.303 42.101 40.800 -0.003 0.000 1.111 230 D HN 0.071 nan 8.370 nan 0.000 0.478 231 L N 2.728 123.940 121.223 -0.019 0.000 2.592 231 L HA 0.082 4.421 4.340 -0.002 0.000 0.227 231 L C 0.905 177.808 176.870 0.055 0.000 1.127 231 L CA 0.019 54.870 54.840 0.017 0.000 0.884 231 L CB -0.069 42.025 42.059 0.059 0.000 1.065 231 L HN 0.233 nan 8.230 nan 0.000 0.457 232 T N 0.612 115.186 114.554 0.033 0.000 2.902 232 T HA -0.055 4.294 4.350 -0.002 0.000 0.301 232 T C 0.223 174.945 174.700 0.037 0.000 1.012 232 T CA 0.072 62.193 62.100 0.035 0.000 1.151 232 T CB 0.753 69.634 68.868 0.022 0.000 0.946 232 T HN 0.032 nan 8.240 nan 0.000 0.542 233 D N 2.817 123.241 120.400 0.040 0.000 2.453 233 D HA 0.081 4.720 4.640 -0.002 0.000 0.223 233 D C 0.890 177.204 176.300 0.024 0.000 1.183 233 D CA -0.389 53.633 54.000 0.036 0.000 0.933 233 D CB 0.468 41.291 40.800 0.038 0.000 1.038 233 D HN 0.531 nan 8.370 nan 0.000 0.513 234 E N 0.961 121.173 120.200 0.020 0.000 2.463 234 E HA -0.110 4.239 4.350 -0.002 0.000 0.201 234 E C 1.450 178.057 176.600 0.011 0.000 1.045 234 E CA 0.895 57.303 56.400 0.013 0.000 0.872 234 E CB 0.152 29.858 29.700 0.010 0.000 0.797 234 E HN 0.541 nan 8.360 nan 0.000 0.538 235 T N -2.253 112.308 114.554 0.012 0.000 3.086 235 T HA 0.140 4.488 4.350 -0.002 0.000 0.250 235 T C 1.203 175.909 174.700 0.009 0.000 1.074 235 T CA -0.284 61.822 62.100 0.009 0.000 0.988 235 T CB 0.232 69.105 68.868 0.009 0.000 0.988 235 T HN -0.010 nan 8.240 nan 0.000 0.530 236 R N 0.261 120.768 120.500 0.011 0.000 2.668 236 R HA 0.442 4.781 4.340 -0.002 0.000 0.435 236 R C 0.721 177.027 176.300 0.011 0.000 1.059 236 R CA -0.139 55.967 56.100 0.010 0.000 1.073 236 R CB 0.139 30.446 30.300 0.012 0.000 1.401 236 R HN 0.298 nan 8.270 nan 0.000 0.590 237 L N 0.235 121.464 121.223 0.010 0.000 2.492 237 L HA 0.020 4.359 4.340 -0.002 0.000 0.223 237 L C 0.628 177.502 176.870 0.007 0.000 1.132 237 L CA 1.246 56.092 54.840 0.009 0.000 0.850 237 L CB 0.155 42.219 42.059 0.008 0.000 0.966 237 L HN 0.154 nan 8.230 nan 0.000 0.454 238 Q N 0.788 120.592 119.800 0.006 0.000 3.230 238 Q HA 0.253 4.592 4.340 -0.002 0.000 0.303 238 Q C -2.218 173.785 176.000 0.005 0.000 0.884 238 Q CA -1.315 54.492 55.803 0.006 0.000 0.859 238 Q CB 1.150 29.891 28.738 0.005 0.000 1.432 238 Q HN 0.079 nan 8.270 nan 0.000 0.403 239 P HA 0.053 nan 4.420 nan 0.000 0.271 239 P C -0.379 176.925 177.300 0.006 0.000 1.216 239 P CA -0.050 63.054 63.100 0.006 0.000 0.776 239 P CB 1.125 32.829 31.700 0.007 0.000 0.881 240 T N 3.219 117.776 114.554 0.004 0.000 2.851 240 T HA 0.319 4.668 4.350 -0.002 0.000 0.298 240 T C 0.352 175.056 174.700 0.006 0.000 0.977 240 T CA -0.160 61.942 62.100 0.003 0.000 1.126 240 T CB 0.060 68.927 68.868 -0.002 0.000 0.916 240 T HN 0.226 nan 8.240 nan 0.000 0.529 241 L N 2.735 123.966 121.223 0.013 0.000 2.307 241 L HA 0.607 4.946 4.340 -0.002 0.000 0.284 241 L C 0.850 177.740 176.870 0.033 0.000 1.023 241 L CA -1.279 53.574 54.840 0.022 0.000 0.810 241 L CB 1.217 43.291 42.059 0.025 0.000 1.231 241 L HN 0.682 nan 8.230 nan 0.000 0.423 242 A N 2.332 125.175 122.820 0.039 0.000 2.547 242 A HA 0.067 4.385 4.320 -0.002 0.000 0.233 242 A C 0.583 178.282 177.584 0.193 0.000 1.067 242 A CA 0.014 52.083 52.037 0.053 0.000 0.763 242 A CB -0.326 18.704 19.000 0.050 0.000 1.007 242 A HN 0.970 nan 8.150 nan 0.000 0.506 243 H N 0.000 119.069 119.070 -0.002 0.000 2.539 243 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 243 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 243 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496