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 1xg6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSHMDDDLVD AEGNLVENGG TYYLLPHIWA HGGGIETAKT GNEPcPLTVV DATA SEQUENCE RSPNEVSKGE PIRISSQFRS LFIPRGSLVA LGFANPPScA ASPWWTVVDS DATA SEQUENCE PQGPAVKLSQ QKLPEKDILV FKFEKVSHSN IHVYKLLYcQ HDEEDVKcDQ DATA SEQUENCE YIGIHRDRNG NRRLVVTEEN PLELVLLKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 0 G C 0.000 174.930 174.900 0.049 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 1 S N -0.798 114.934 115.700 0.054 0.000 2.536 1 S HA 0.681 5.154 4.470 0.006 0.000 0.287 1 S C -0.421 174.234 174.600 0.092 0.000 1.101 1 S CA -0.664 57.583 58.200 0.079 0.000 0.950 1 S CB 1.133 64.379 63.200 0.077 0.000 1.056 1 S HN 1.044 nan 8.310 nan 0.000 0.481 2 H N 1.962 121.040 119.070 0.014 0.000 3.094 2 H HA 0.192 4.752 4.556 0.006 0.000 0.320 2 H C 0.394 175.725 175.328 0.006 0.000 1.000 2 H CA 0.967 57.021 56.048 0.011 0.000 1.413 2 H CB 0.042 29.812 29.762 0.015 0.000 1.405 2 H HN 0.623 nan 8.280 nan 0.000 0.586 3 M N 3.896 123.389 119.600 -0.178 0.000 2.245 3 M HA -0.030 4.454 4.480 0.006 0.000 0.344 3 M C 0.344 176.625 176.300 -0.032 0.000 1.170 3 M CA 0.445 55.687 55.300 -0.097 0.000 1.135 3 M CB 0.545 33.071 32.600 -0.124 0.000 1.574 3 M HN 0.789 nan 8.290 nan 0.000 0.452 4 D N 0.910 121.308 120.400 -0.004 0.000 2.751 4 D HA -0.194 4.450 4.640 0.006 0.000 0.233 4 D C -0.276 176.066 176.300 0.071 0.000 1.149 4 D CA 0.988 55.007 54.000 0.031 0.000 0.682 4 D CB -1.221 39.606 40.800 0.046 0.000 1.068 4 D HN 0.717 nan 8.370 nan 0.000 0.429 5 D N 0.369 120.815 120.400 0.076 0.000 2.491 5 D HA 0.089 4.733 4.640 0.006 0.000 0.228 5 D C -0.544 175.792 176.300 0.060 0.000 1.183 5 D CA 0.046 54.110 54.000 0.107 0.000 0.827 5 D CB 0.366 41.266 40.800 0.166 0.000 0.989 5 D HN 0.138 nan 8.370 nan 0.000 0.494 6 D N -0.393 120.019 120.400 0.021 0.000 2.609 6 D HA 0.182 4.826 4.640 0.006 0.000 0.239 6 D C -0.225 176.044 176.300 -0.051 0.000 1.229 6 D CA -0.620 53.371 54.000 -0.014 0.000 0.808 6 D CB 1.557 42.319 40.800 -0.063 0.000 1.448 6 D HN -0.034 nan 8.370 nan 0.000 0.433 7 L N 1.002 122.159 121.223 -0.111 0.000 2.490 7 L HA 0.190 4.533 4.340 0.006 0.000 0.274 7 L C -0.099 176.631 176.870 -0.234 0.000 1.201 7 L CA -0.065 54.629 54.840 -0.242 0.000 0.869 7 L CB 0.534 42.313 42.059 -0.467 0.000 1.123 7 L HN 0.028 nan 8.230 nan 0.000 0.484 8 V N 1.578 121.396 119.914 -0.160 0.000 2.555 8 V HA 0.284 4.408 4.120 0.006 0.000 0.302 8 V C -0.274 175.705 176.094 -0.192 0.000 1.038 8 V CA -0.945 61.186 62.300 -0.281 0.000 0.887 8 V CB 1.912 33.311 31.823 -0.707 0.000 0.991 8 V HN 0.818 nan 8.190 nan 0.000 0.434 9 D N 3.540 123.837 120.400 -0.172 0.000 2.466 9 D HA 0.446 5.089 4.640 0.006 0.000 0.262 9 D C 1.195 177.513 176.300 0.030 0.000 1.177 9 D CA -0.085 53.884 54.000 -0.051 0.000 1.035 9 D CB 1.289 42.135 40.800 0.077 0.000 1.105 9 D HN 0.506 nan 8.370 nan 0.000 0.551 10 A N -0.362 122.519 122.820 0.102 0.000 2.024 10 A HA -0.207 4.117 4.320 0.006 0.000 0.220 10 A C 1.595 179.243 177.584 0.107 0.000 1.164 10 A CA 1.452 53.563 52.037 0.123 0.000 0.643 10 A CB -0.784 18.302 19.000 0.143 0.000 0.806 10 A HN 0.680 nan 8.150 nan 0.000 0.451 11 E N -1.712 118.539 120.200 0.085 0.000 2.444 11 E HA 0.332 4.686 4.350 0.006 0.000 0.191 11 E C 1.058 177.683 176.600 0.042 0.000 1.041 11 E CA 0.223 56.663 56.400 0.067 0.000 0.883 11 E CB 0.009 29.748 29.700 0.065 0.000 1.024 11 E HN 0.693 nan 8.360 nan 0.000 0.470 12 G N 1.581 110.391 108.800 0.016 0.000 2.179 12 G HA2 -0.243 3.721 3.960 0.006 0.000 0.260 12 G HA3 -0.243 3.721 3.960 0.006 0.000 0.260 12 G C 0.000 174.838 174.900 -0.104 0.000 0.977 12 G CA -0.162 44.913 45.100 -0.041 0.000 0.641 12 G HN 0.204 nan 8.290 nan 0.000 0.533 13 N N 0.397 119.054 118.700 -0.072 0.000 2.509 13 N HA 0.522 5.266 4.740 0.006 0.000 0.287 13 N C 0.813 176.245 175.510 -0.130 0.000 1.121 13 N CA -0.497 52.506 53.050 -0.078 0.000 0.977 13 N CB 1.127 39.614 38.487 0.000 0.000 1.167 13 N HN 0.267 nan 8.380 nan 0.000 0.476 14 L N 1.062 122.152 121.223 -0.221 0.000 2.485 14 L HA 0.061 4.404 4.340 0.006 0.000 0.275 14 L C 0.426 177.252 176.870 -0.075 0.000 1.207 14 L CA -0.358 54.303 54.840 -0.299 0.000 0.855 14 L CB 0.208 41.794 42.059 -0.789 0.000 1.114 14 L HN 0.118 nan 8.230 nan 0.000 0.485 15 V N 2.830 122.676 119.914 -0.113 0.000 2.655 15 V HA -0.017 4.107 4.120 0.006 0.000 0.300 15 V C 0.443 176.653 176.094 0.192 0.000 1.044 15 V CA -0.230 61.995 62.300 -0.125 0.000 1.095 15 V CB 0.691 32.235 31.823 -0.465 0.000 0.952 15 V HN 0.699 nan 8.190 nan 0.000 0.485 16 E N 3.541 123.932 120.200 0.320 0.000 2.229 16 E HA 0.151 4.505 4.350 0.006 0.000 0.283 16 E C -0.097 176.603 176.600 0.165 0.000 1.030 16 E CA -0.550 56.008 56.400 0.263 0.000 0.836 16 E CB 0.564 30.394 29.700 0.217 0.000 1.068 16 E HN 0.548 nan 8.360 nan 0.000 0.401 17 N N 1.939 120.684 118.700 0.075 0.000 2.440 17 N HA -0.003 4.741 4.740 0.006 0.000 0.265 17 N C 0.779 176.321 175.510 0.053 0.000 1.239 17 N CA 1.310 54.387 53.050 0.045 0.000 0.909 17 N CB 0.722 39.212 38.487 0.005 0.000 1.066 17 N HN 0.769 nan 8.380 nan 0.000 0.474 18 G N 1.571 110.420 108.800 0.081 0.000 2.195 18 G HA2 -0.189 3.775 3.960 0.006 0.000 0.246 18 G HA3 -0.189 3.775 3.960 0.006 0.000 0.246 18 G C 0.522 175.483 174.900 0.101 0.000 0.984 18 G CA 0.200 45.357 45.100 0.095 0.000 0.633 18 G HN 0.907 nan 8.290 nan 0.000 0.525 19 G N -0.180 108.705 108.800 0.141 0.000 2.599 19 G HA2 0.638 4.602 3.960 0.006 0.000 0.264 19 G HA3 0.638 4.602 3.960 0.006 0.000 0.264 19 G C 0.358 175.302 174.900 0.074 0.000 1.200 19 G CA 0.764 45.924 45.100 0.100 0.000 0.896 19 G HN 1.283 nan 8.290 nan 0.000 0.536 20 T N -1.795 112.627 114.554 -0.220 0.000 2.829 20 T HA 0.650 5.004 4.350 0.006 0.000 0.282 20 T C -1.124 173.186 174.700 -0.650 0.000 0.990 20 T CA -0.501 61.438 62.100 -0.268 0.000 1.028 20 T CB 1.193 69.908 68.868 -0.254 0.000 0.951 20 T HN 0.392 nan 8.240 nan 0.000 0.460 21 Y N 0.010 120.167 120.300 -0.237 0.000 2.562 21 Y HA 0.468 5.023 4.550 0.009 0.000 0.345 21 Y C -0.674 175.080 175.900 -0.243 0.000 1.045 21 Y CA -1.668 56.275 58.100 -0.261 0.000 1.028 21 Y CB 1.708 40.080 38.460 -0.147 0.000 1.297 21 Y HN 0.671 nan 8.280 nan 0.000 0.463 22 Y N 2.182 122.578 120.300 0.159 0.000 2.316 22 Y HA 0.420 4.972 4.550 0.004 0.000 0.331 22 Y C -0.587 175.402 175.900 0.149 0.000 1.083 22 Y CA -0.738 57.440 58.100 0.130 0.000 1.206 22 Y CB 0.701 39.224 38.460 0.103 0.000 1.195 22 Y HN 0.262 nan 8.280 nan 0.000 0.497 23 L N 5.598 127.000 121.223 0.298 0.000 2.272 23 L HA 0.376 4.719 4.340 0.006 0.000 0.284 23 L C -0.637 176.371 176.870 0.229 0.000 1.045 23 L CA -0.165 54.820 54.840 0.242 0.000 0.842 23 L CB 0.202 42.409 42.059 0.247 0.000 1.224 23 L HN 0.490 nan 8.230 nan 0.000 0.430 24 L N 5.350 126.699 121.223 0.210 0.000 2.334 24 L HA 0.668 5.011 4.340 0.006 0.000 0.273 24 L C -2.151 174.823 176.870 0.173 0.000 1.013 24 L CA -1.937 53.006 54.840 0.172 0.000 0.816 24 L CB 1.986 44.139 42.059 0.157 0.000 1.278 24 L HN 0.349 nan 8.230 nan 0.000 0.431 25 P HA 0.018 nan 4.420 nan 0.000 0.280 25 P C 0.118 177.511 177.300 0.154 0.000 1.244 25 P CA -0.086 63.110 63.100 0.160 0.000 0.784 25 P CB 0.792 32.584 31.700 0.152 0.000 0.913 26 H N 3.425 122.527 119.070 0.054 0.000 2.387 26 H HA -0.027 4.532 4.556 0.006 0.000 0.299 26 H C 0.243 175.568 175.328 -0.005 0.000 1.099 26 H CA 0.725 56.793 56.048 0.033 0.000 1.315 26 H CB 0.207 29.982 29.762 0.022 0.000 1.380 26 H HN 0.333 nan 8.280 nan 0.000 0.513 27 I N 1.230 121.670 120.570 -0.217 0.000 2.301 27 I HA -0.119 4.055 4.170 0.006 0.000 0.292 27 I C 0.756 176.786 176.117 -0.145 0.000 1.046 27 I CA -0.302 60.784 61.300 -0.357 0.000 1.282 27 I CB 0.791 38.348 38.000 -0.738 0.000 1.409 27 I HN 0.448 nan 8.210 nan 0.000 0.484 28 W N 6.521 127.713 121.300 -0.179 0.000 2.304 28 W HA -0.349 4.313 4.660 0.005 0.000 0.315 28 W C 2.181 178.685 176.519 -0.025 0.000 1.233 28 W CA 2.224 59.524 57.345 -0.074 0.000 1.261 28 W CB 0.218 29.641 29.460 -0.063 0.000 1.150 28 W HN 0.605 nan 8.180 nan 0.000 0.494 29 A N -0.947 122.018 122.820 0.242 0.000 2.125 29 A HA -0.220 4.104 4.320 0.006 0.000 0.219 29 A C 1.564 179.169 177.584 0.035 0.000 1.156 29 A CA 1.731 53.811 52.037 0.072 0.000 0.671 29 A CB -1.294 17.888 19.000 0.303 0.000 0.794 29 A HN 0.700 nan 8.150 nan 0.000 0.459 30 H N -1.165 117.854 119.070 -0.085 0.000 2.495 30 H HA 0.248 4.808 4.556 0.006 0.000 0.287 30 H C 1.336 176.593 175.328 -0.117 0.000 1.033 30 H CA -0.055 55.952 56.048 -0.068 0.000 1.307 30 H CB 0.198 29.955 29.762 -0.008 0.000 1.401 30 H HN 0.664 nan 8.280 nan 0.000 0.555 31 G N -1.031 107.715 108.800 -0.090 0.000 2.325 31 G HA2 0.155 4.118 3.960 0.006 0.000 0.285 31 G HA3 0.155 4.118 3.960 0.006 0.000 0.285 31 G C -0.272 174.540 174.900 -0.146 0.000 1.303 31 G CA -0.556 44.461 45.100 -0.139 0.000 0.970 31 G HN 0.408 nan 8.290 nan 0.000 0.490 32 G N -1.040 107.701 108.800 -0.097 0.000 2.890 32 G HA2 0.809 4.772 3.960 0.006 0.000 0.189 32 G HA3 0.809 4.772 3.960 0.006 0.000 0.189 32 G C 0.898 175.805 174.900 0.011 0.000 1.342 32 G CA 0.548 45.609 45.100 -0.065 0.000 1.026 32 G HN 1.709 nan 8.290 nan 0.000 0.579 33 G N -1.273 107.544 108.800 0.028 0.000 2.583 33 G HA2 0.389 4.353 3.960 0.006 0.000 0.275 33 G HA3 0.389 4.353 3.960 0.006 0.000 0.275 33 G C -0.076 174.901 174.900 0.129 0.000 1.342 33 G CA -0.485 44.677 45.100 0.104 0.000 1.030 33 G HN 0.356 nan 8.290 nan 0.000 0.520 34 I N 0.555 121.247 120.570 0.204 0.000 2.395 34 I HA 0.348 4.522 4.170 0.006 0.000 0.289 34 I C 0.466 176.757 176.117 0.290 0.000 1.023 34 I CA 0.088 61.523 61.300 0.224 0.000 1.350 34 I CB 0.657 38.829 38.000 0.287 0.000 1.409 34 I HN 0.578 nan 8.210 nan 0.000 0.507 35 E N 3.119 123.443 120.200 0.206 0.000 2.447 35 E HA 0.628 4.982 4.350 0.006 0.000 0.258 35 E C -0.679 175.964 176.600 0.071 0.000 0.916 35 E CA -0.764 55.722 56.400 0.143 0.000 0.846 35 E CB 2.164 31.889 29.700 0.042 0.000 1.517 35 E HN 0.660 nan 8.360 nan 0.000 0.418 36 T N -1.935 112.569 114.554 -0.084 0.000 2.916 36 T HA 0.874 5.228 4.350 0.006 0.000 0.292 36 T C -0.803 173.835 174.700 -0.103 0.000 1.055 36 T CA -0.806 61.211 62.100 -0.139 0.000 1.009 36 T CB 1.793 70.477 68.868 -0.306 0.000 1.118 36 T HN 0.585 nan 8.240 nan 0.000 0.497 37 A N 1.191 123.958 122.820 -0.087 0.000 2.606 37 A HA 0.764 5.088 4.320 0.006 0.000 0.293 37 A C -1.061 176.487 177.584 -0.060 0.000 1.082 37 A CA -1.080 50.916 52.037 -0.068 0.000 0.685 37 A CB 1.629 20.596 19.000 -0.054 0.000 1.284 37 A HN 0.986 nan 8.150 nan 0.000 0.408 38 K N 1.419 121.789 120.400 -0.050 0.000 2.264 38 K HA 0.539 4.863 4.320 0.006 0.000 0.277 38 K C -0.301 176.280 176.600 -0.032 0.000 1.067 38 K CA 0.187 56.450 56.287 -0.040 0.000 0.900 38 K CB 0.531 33.009 32.500 -0.036 0.000 1.124 38 K HN 0.910 nan 8.250 nan 0.000 0.469 39 T N 0.573 115.111 114.554 -0.026 0.000 2.926 39 T HA 0.673 5.027 4.350 0.006 0.000 0.289 39 T C 0.836 175.529 174.700 -0.012 0.000 1.054 39 T CA -0.086 62.003 62.100 -0.018 0.000 1.015 39 T CB 1.563 70.422 68.868 -0.015 0.000 1.167 39 T HN 0.734 nan 8.240 nan 0.000 0.526 40 G N 2.177 110.973 108.800 -0.006 0.000 2.651 40 G HA2 -0.346 3.618 3.960 0.006 0.000 0.315 40 G HA3 -0.346 3.618 3.960 0.006 0.000 0.315 40 G C 0.433 175.330 174.900 -0.006 0.000 1.258 40 G CA 0.754 45.852 45.100 -0.003 0.000 1.002 40 G HN 0.908 nan 8.290 nan 0.000 0.551 41 N N 2.360 121.057 118.700 -0.005 0.000 2.235 41 N HA 0.275 5.019 4.740 0.006 0.000 0.209 41 N C 0.186 175.691 175.510 -0.007 0.000 1.122 41 N CA 0.500 53.547 53.050 -0.005 0.000 0.845 41 N CB 0.378 38.863 38.487 -0.003 0.000 1.004 41 N HN 0.682 nan 8.380 nan 0.000 0.499 42 E N 1.104 121.298 120.200 -0.010 0.000 2.413 42 E HA -0.005 4.349 4.350 0.006 0.000 0.263 42 E C -1.464 175.128 176.600 -0.014 0.000 1.015 42 E CA -1.059 55.334 56.400 -0.012 0.000 0.916 42 E CB 0.710 30.400 29.700 -0.016 0.000 0.947 42 E HN 0.210 nan 8.360 nan 0.000 0.440 43 P HA 0.021 nan 4.420 nan 0.000 0.255 43 P C -0.048 177.241 177.300 -0.019 0.000 1.248 43 P CA 0.277 63.369 63.100 -0.014 0.000 0.807 43 P CB -0.040 31.654 31.700 -0.010 0.000 1.150 44 c N -4.993 113.592 118.600 -0.024 0.000 3.216 44 c HA 0.479 5.053 4.570 0.006 0.000 0.346 44 c C -3.192 170.872 174.090 -0.042 0.000 1.384 44 c CA -2.377 53.931 56.329 -0.034 0.000 1.208 44 c CB 0.576 43.065 42.510 -0.034 0.000 1.483 44 c HN -0.188 nan 8.230 nan 0.000 0.453 45 P HA 0.329 nan 4.420 nan 0.000 0.263 45 P C 0.069 177.320 177.300 -0.081 0.000 1.247 45 P CA 0.598 63.652 63.100 -0.077 0.000 0.876 45 P CB -0.127 31.512 31.700 -0.103 0.000 0.928 46 L N 1.558 122.745 121.223 -0.060 0.000 3.086 46 L HA 0.159 4.503 4.340 0.006 0.000 0.274 46 L C 0.315 177.159 176.870 -0.043 0.000 1.184 46 L CA 0.218 55.032 54.840 -0.043 0.000 1.002 46 L CB 0.563 42.611 42.059 -0.019 0.000 1.383 46 L HN 0.174 nan 8.230 nan 0.000 0.582 47 T N 1.050 115.569 114.554 -0.058 0.000 2.767 47 T HA 0.371 4.725 4.350 0.006 0.000 0.288 47 T C 0.106 174.750 174.700 -0.094 0.000 0.963 47 T CA -0.215 61.846 62.100 -0.065 0.000 1.019 47 T CB 2.377 71.215 68.868 -0.050 0.000 0.923 47 T HN -0.250 nan 8.240 nan 0.000 0.468 48 V N 5.187 125.011 119.914 -0.151 0.000 2.488 48 V HA 0.474 4.598 4.120 0.006 0.000 0.277 48 V C 0.505 176.490 176.094 -0.181 0.000 1.046 48 V CA -0.316 61.845 62.300 -0.231 0.000 0.986 48 V CB 0.545 31.979 31.823 -0.647 0.000 0.989 48 V HN 0.793 nan 8.190 nan 0.000 0.475 49 V N 2.958 122.811 119.914 -0.101 0.000 3.158 49 V HA 0.730 4.854 4.120 0.006 0.000 0.311 49 V C -0.490 175.590 176.094 -0.022 0.000 1.181 49 V CA -1.343 60.919 62.300 -0.063 0.000 1.054 49 V CB 2.118 33.914 31.823 -0.045 0.000 1.085 49 V HN 0.831 nan 8.190 nan 0.000 0.446 50 R N 1.220 121.713 120.500 -0.012 0.000 2.346 50 R HA 0.618 4.962 4.340 0.006 0.000 0.311 50 R C 0.082 176.380 176.300 -0.003 0.000 0.983 50 R CA -0.014 56.094 56.100 0.013 0.000 0.880 50 R CB 1.607 31.919 30.300 0.020 0.000 1.100 50 R HN 1.092 nan 8.270 nan 0.000 0.453 51 S N 4.167 119.869 115.700 0.004 0.000 2.560 51 S HA 0.137 4.611 4.470 0.006 0.000 0.284 51 S C -1.446 173.126 174.600 -0.046 0.000 1.327 51 S CA -1.316 56.872 58.200 -0.020 0.000 1.055 51 S CB 0.949 64.138 63.200 -0.017 0.000 0.868 51 S HN 0.670 nan 8.310 nan 0.000 0.506 52 P HA 0.018 nan 4.420 nan 0.000 0.240 52 P C -0.111 177.124 177.300 -0.108 0.000 1.190 52 P CA 0.194 63.248 63.100 -0.077 0.000 0.781 52 P CB -0.138 31.524 31.700 -0.064 0.000 0.931 53 N N 1.287 119.928 118.700 -0.098 0.000 2.415 53 N HA 0.020 4.763 4.740 0.006 0.000 0.246 53 N C 0.745 176.152 175.510 -0.172 0.000 1.078 53 N CA 0.140 53.120 53.050 -0.117 0.000 0.942 53 N CB 0.587 39.030 38.487 -0.073 0.000 1.140 53 N HN -0.199 nan 8.380 nan 0.000 0.501 54 E N 1.962 121.981 120.200 -0.302 0.000 2.209 54 E HA -0.118 4.236 4.350 0.006 0.000 0.196 54 E C 1.489 177.937 176.600 -0.253 0.000 0.993 54 E CA 0.927 57.036 56.400 -0.485 0.000 0.819 54 E CB 0.141 29.130 29.700 -1.184 0.000 0.745 54 E HN 0.436 nan 8.360 nan 0.000 0.477 55 V N 0.201 120.046 119.914 -0.114 0.000 2.719 55 V HA -0.066 4.058 4.120 0.006 0.000 0.252 55 V C 1.188 177.253 176.094 -0.047 0.000 1.065 55 V CA 0.696 62.987 62.300 -0.015 0.000 1.086 55 V CB -0.064 31.773 31.823 0.023 0.000 0.700 55 V HN 0.137 nan 8.190 nan 0.000 0.467 56 S N 0.087 115.744 115.700 -0.071 0.000 2.531 56 S HA 0.123 4.597 4.470 0.006 0.000 0.279 56 S C 0.957 175.494 174.600 -0.105 0.000 1.305 56 S CA -0.317 57.835 58.200 -0.080 0.000 1.058 56 S CB 0.626 63.791 63.200 -0.058 0.000 0.899 56 S HN 0.449 nan 8.310 nan 0.000 0.493 57 K N 3.503 123.785 120.400 -0.196 0.000 2.444 57 K HA 0.218 4.542 4.320 0.006 0.000 0.193 57 K C 1.306 177.804 176.600 -0.169 0.000 1.024 57 K CA 0.368 56.462 56.287 -0.322 0.000 1.077 57 K CB -0.244 31.739 32.500 -0.862 0.000 0.833 57 K HN 0.947 nan 8.250 nan 0.000 0.517 58 G N 1.932 110.702 108.800 -0.051 0.000 2.645 58 G HA2 -0.253 3.710 3.960 0.006 0.000 0.246 58 G HA3 -0.253 3.710 3.960 0.006 0.000 0.246 58 G C -0.720 174.321 174.900 0.236 0.000 1.322 58 G CA -0.567 44.595 45.100 0.104 0.000 0.898 58 G HN 0.180 nan 8.290 nan 0.000 0.573 59 E N 1.921 122.326 120.200 0.342 0.000 2.343 59 E HA 0.380 4.734 4.350 0.006 0.000 0.269 59 E C -1.931 174.916 176.600 0.412 0.000 1.047 59 E CA -1.323 55.320 56.400 0.406 0.000 0.874 59 E CB 1.226 31.251 29.700 0.541 0.000 1.033 59 E HN 0.382 nan 8.360 nan 0.000 0.409 60 P HA 0.190 nan 4.420 nan 0.000 0.276 60 P C -0.411 176.891 177.300 0.004 0.000 1.235 60 P CA -0.125 62.938 63.100 -0.062 0.000 0.772 60 P CB 0.706 32.308 31.700 -0.163 0.000 0.871 61 I N 3.278 123.814 120.570 -0.056 0.000 2.378 61 I HA 0.362 4.536 4.170 0.006 0.000 0.291 61 I C 1.003 177.064 176.117 -0.093 0.000 0.992 61 I CA -0.902 60.326 61.300 -0.120 0.000 1.154 61 I CB 1.287 39.190 38.000 -0.161 0.000 1.315 61 I HN 0.348 nan 8.210 nan 0.000 0.448 62 R N 6.287 126.713 120.500 -0.123 0.000 2.340 62 R HA 0.568 4.912 4.340 0.006 0.000 0.300 62 R C -0.913 175.424 176.300 0.062 0.000 1.069 62 R CA -0.303 55.795 56.100 -0.003 0.000 0.984 62 R CB 0.728 31.020 30.300 -0.015 0.000 1.003 62 R HN 0.540 nan 8.270 nan 0.000 0.459 63 I N 3.026 123.665 120.570 0.115 0.000 2.382 63 I HA 0.227 4.400 4.170 0.006 0.000 0.285 63 I C -0.643 175.526 176.117 0.087 0.000 1.007 63 I CA -0.381 60.967 61.300 0.079 0.000 1.142 63 I CB 2.037 40.053 38.000 0.028 0.000 1.289 63 I HN 0.514 nan 8.210 nan 0.000 0.453 64 S N 3.687 119.417 115.700 0.051 0.000 2.532 64 S HA 0.424 4.898 4.470 0.006 0.000 0.299 64 S C -0.276 174.271 174.600 -0.089 0.000 1.105 64 S CA -0.511 57.675 58.200 -0.022 0.000 1.018 64 S CB 2.121 65.278 63.200 -0.072 0.000 1.021 64 S HN 0.647 nan 8.310 nan 0.000 0.483 65 S N 0.927 116.588 115.700 -0.066 0.000 2.661 65 S HA 0.216 4.690 4.470 0.006 0.000 0.265 65 S C 1.313 175.810 174.600 -0.172 0.000 1.225 65 S CA -0.291 57.861 58.200 -0.080 0.000 0.986 65 S CB 0.959 64.153 63.200 -0.011 0.000 1.008 65 S HN 0.824 nan 8.310 nan 0.000 0.565 66 Q N -0.285 119.367 119.800 -0.247 0.000 2.079 66 Q HA 0.001 4.345 4.340 0.006 0.000 0.200 66 Q C -0.718 174.897 176.000 -0.642 0.000 0.974 66 Q CA 1.197 56.694 55.803 -0.511 0.000 0.840 66 Q CB 0.017 28.320 28.738 -0.725 0.000 0.898 66 Q HN 0.635 nan 8.270 nan 0.000 0.430 67 F N -0.144 119.774 119.950 -0.053 0.000 2.492 67 F HA 0.424 4.954 4.527 0.006 0.000 0.327 67 F C 0.188 175.963 175.800 -0.042 0.000 1.079 67 F CA -0.965 57.009 58.000 -0.044 0.000 0.967 67 F CB 1.124 40.103 39.000 -0.036 0.000 1.169 67 F HN -0.244 nan 8.300 nan 0.000 0.472 68 R N 1.711 122.301 120.500 0.151 0.000 3.247 68 R HA 0.220 4.564 4.340 0.006 0.000 0.212 68 R C -0.497 175.823 176.300 0.033 0.000 1.604 68 R CA -0.158 55.978 56.100 0.059 0.000 1.279 68 R CB -0.329 29.992 30.300 0.035 0.000 1.277 68 R HN 0.766 nan 8.270 nan 0.000 0.669 69 S N 0.400 116.114 115.700 0.024 0.000 2.681 69 S HA 0.288 4.761 4.470 0.006 0.000 0.299 69 S C 1.277 175.812 174.600 -0.107 0.000 1.113 69 S CA -1.021 57.165 58.200 -0.023 0.000 1.013 69 S CB 1.466 64.678 63.200 0.020 0.000 1.076 69 S HN 0.368 nan 8.310 nan 0.000 0.534 70 L N -0.468 120.609 121.223 -0.242 0.000 2.017 70 L HA 0.084 4.428 4.340 0.006 0.000 0.208 70 L C 0.221 176.725 176.870 -0.610 0.000 1.073 70 L CA 1.392 55.910 54.840 -0.536 0.000 0.745 70 L CB -0.280 41.230 42.059 -0.915 0.000 0.894 70 L HN 0.579 nan 8.230 nan 0.000 0.432 71 F N -1.735 118.221 119.950 0.009 0.000 2.585 71 F HA 0.452 4.981 4.527 0.004 0.000 0.350 71 F C 0.111 175.905 175.800 -0.010 0.000 1.074 71 F CA -0.974 57.022 58.000 -0.007 0.000 1.032 71 F CB 1.292 40.285 39.000 -0.012 0.000 1.330 71 F HN -0.366 nan 8.300 nan 0.000 0.495 72 I N 2.358 123.040 120.570 0.187 0.000 2.405 72 I HA 0.291 4.464 4.170 0.006 0.000 0.280 72 I C -2.562 173.593 176.117 0.063 0.000 1.027 72 I CA -2.067 59.281 61.300 0.080 0.000 1.161 72 I CB 1.187 39.194 38.000 0.013 0.000 1.300 72 I HN 0.085 nan 8.210 nan 0.000 0.463 73 P HA -0.002 nan 4.420 nan 0.000 0.266 73 P C -0.606 176.724 177.300 0.050 0.000 1.193 73 P CA -0.198 62.940 63.100 0.064 0.000 0.770 73 P CB 0.362 32.100 31.700 0.062 0.000 0.836 74 R N 2.249 122.782 120.500 0.055 0.000 2.537 74 R HA 0.360 4.704 4.340 0.006 0.000 0.280 74 R C 0.867 177.204 176.300 0.061 0.000 1.058 74 R CA 0.171 56.313 56.100 0.070 0.000 1.057 74 R CB -0.842 29.516 30.300 0.097 0.000 0.973 74 R HN 0.779 nan 8.270 nan 0.000 0.438 75 G N 1.744 110.584 108.800 0.067 0.000 2.157 75 G HA2 -0.278 3.686 3.960 0.006 0.000 0.239 75 G HA3 -0.278 3.686 3.960 0.006 0.000 0.239 75 G C -0.251 174.666 174.900 0.029 0.000 0.982 75 G CA 0.128 45.256 45.100 0.046 0.000 0.650 75 G HN 0.631 nan 8.290 nan 0.000 0.527 76 S N 0.409 116.131 115.700 0.037 0.000 2.548 76 S HA 0.569 5.042 4.470 0.006 0.000 0.277 76 S C 0.723 175.323 174.600 0.001 0.000 1.315 76 S CA -0.430 57.785 58.200 0.026 0.000 1.050 76 S CB 1.394 64.616 63.200 0.038 0.000 0.918 76 S HN 0.417 nan 8.310 nan 0.000 0.497 77 L N 3.612 124.817 121.223 -0.030 0.000 2.416 77 L HA 0.421 4.765 4.340 0.006 0.000 0.272 77 L C 0.037 176.869 176.870 -0.064 0.000 1.161 77 L CA -0.320 54.479 54.840 -0.068 0.000 0.845 77 L CB 0.629 42.626 42.059 -0.105 0.000 1.119 77 L HN 0.503 nan 8.230 nan 0.000 0.464 78 V N 0.569 120.454 119.914 -0.048 0.000 3.130 78 V HA 0.927 5.051 4.120 0.006 0.000 0.310 78 V C -0.477 175.616 176.094 -0.003 0.000 1.158 78 V CA -0.885 61.392 62.300 -0.038 0.000 1.029 78 V CB 1.755 33.583 31.823 0.009 0.000 1.057 78 V HN 0.774 nan 8.190 nan 0.000 0.436 79 A N 2.620 125.398 122.820 -0.069 0.000 2.324 79 A HA 0.935 5.259 4.320 0.006 0.000 0.330 79 A C -0.809 176.794 177.584 0.031 0.000 1.165 79 A CA -0.773 51.236 52.037 -0.047 0.000 0.813 79 A CB 1.112 19.833 19.000 -0.466 0.000 1.197 79 A HN 1.014 nan 8.150 nan 0.000 0.484 80 L N 1.949 123.190 121.223 0.029 0.000 2.376 80 L HA 0.731 5.075 4.340 0.006 0.000 0.275 80 L C 0.371 176.948 176.870 -0.489 0.000 0.987 80 L CA -0.395 54.156 54.840 -0.481 0.000 0.828 80 L CB 2.225 43.420 42.059 -1.441 0.000 1.249 80 L HN 0.884 nan 8.230 nan 0.000 0.409 81 G N 1.488 110.049 108.800 -0.397 0.000 2.660 81 G HA2 0.643 4.607 3.960 0.006 0.000 0.294 81 G HA3 0.643 4.607 3.960 0.006 0.000 0.294 81 G C -1.432 173.190 174.900 -0.463 0.000 1.369 81 G CA -0.554 44.228 45.100 -0.530 0.000 0.912 81 G HN 0.200 nan 8.290 nan 0.000 0.479 82 F N 1.168 121.051 119.950 -0.112 0.000 2.456 82 F HA 0.409 4.939 4.527 0.005 0.000 0.358 82 F C 1.741 177.436 175.800 -0.175 0.000 1.095 82 F CA 0.341 58.316 58.000 -0.042 0.000 1.216 82 F CB 1.752 40.774 39.000 0.037 0.000 1.125 82 F HN 0.580 nan 8.300 nan 0.000 0.549 83 A N 2.965 125.812 122.820 0.045 0.000 1.902 83 A HA -0.126 4.198 4.320 0.006 0.000 0.217 83 A C 0.814 178.400 177.584 0.003 0.000 1.181 83 A CA 1.240 53.261 52.037 -0.026 0.000 0.623 83 A CB -0.318 18.669 19.000 -0.021 0.000 0.818 83 A HN 0.699 nan 8.150 nan 0.000 0.443 84 N N 0.584 119.325 118.700 0.069 0.000 2.804 84 N HA 0.284 5.028 4.740 0.006 0.000 0.251 84 N C -3.058 172.461 175.510 0.015 0.000 1.250 84 N CA -1.062 52.006 53.050 0.030 0.000 0.820 84 N CB 1.123 39.626 38.487 0.026 0.000 1.156 84 N HN 0.340 nan 8.380 nan 0.000 0.512 85 P HA 0.262 nan 4.420 nan 0.000 0.272 85 P C -2.532 174.672 177.300 -0.160 0.000 1.230 85 P CA -0.787 62.255 63.100 -0.096 0.000 0.788 85 P CB -0.039 31.648 31.700 -0.021 0.000 0.949 86 P HA -0.001 nan 4.420 nan 0.000 0.267 86 P C 1.227 178.464 177.300 -0.104 0.000 1.200 86 P CA 0.120 63.110 63.100 -0.184 0.000 0.772 86 P CB 0.127 31.699 31.700 -0.214 0.000 0.855 87 S N 0.579 116.234 115.700 -0.076 0.000 2.419 87 S HA -0.185 4.289 4.470 0.006 0.000 0.233 87 S C 1.724 176.302 174.600 -0.037 0.000 1.016 87 S CA 1.178 59.349 58.200 -0.048 0.000 0.974 87 S CB -1.482 61.695 63.200 -0.039 0.000 0.786 87 S HN 0.716 nan 8.310 nan 0.000 0.492 88 c N 1.455 120.029 118.600 -0.044 0.000 2.576 88 c HA 0.726 5.300 4.570 0.006 0.000 0.267 88 c C 1.259 175.337 174.090 -0.020 0.000 1.364 88 c CA -0.925 55.387 56.329 -0.029 0.000 1.723 88 c CB -1.965 40.526 42.510 -0.032 0.000 1.778 88 c HN 0.628 nan 8.230 nan 0.000 0.572 89 A N 0.362 123.166 122.820 -0.026 0.000 2.316 89 A HA 0.707 5.031 4.320 0.006 0.000 0.284 89 A C 1.258 178.849 177.584 0.012 0.000 1.115 89 A CA 0.298 52.333 52.037 -0.002 0.000 0.812 89 A CB 0.491 19.488 19.000 -0.005 0.000 1.064 89 A HN 1.071 nan 8.150 nan 0.000 0.489 90 A N 0.935 123.776 122.820 0.034 0.000 2.220 90 A HA 0.471 4.795 4.320 0.006 0.000 0.211 90 A C 0.871 178.489 177.584 0.058 0.000 1.176 90 A CA 1.029 53.091 52.037 0.041 0.000 0.834 90 A CB -0.313 18.716 19.000 0.049 0.000 0.868 90 A HN 1.704 nan 8.150 nan 0.000 0.488 91 S N -1.888 113.854 115.700 0.070 0.000 2.537 91 S HA 0.537 5.010 4.470 0.006 0.000 0.270 91 S C -2.581 172.030 174.600 0.019 0.000 1.142 91 S CA -0.786 57.460 58.200 0.076 0.000 0.870 91 S CB 1.908 65.228 63.200 0.200 0.000 1.112 91 S HN -0.004 nan 8.310 nan 0.000 0.466 92 P HA 0.093 nan 4.420 nan 0.000 0.236 92 P C -0.447 176.748 177.300 -0.175 0.000 1.177 92 P CA 0.169 63.146 63.100 -0.205 0.000 0.773 92 P CB -0.069 31.373 31.700 -0.430 0.000 0.878 93 W N 0.486 121.929 121.300 0.238 0.000 2.253 93 W HA 0.150 4.813 4.660 0.006 0.000 0.322 93 W C 0.443 177.207 176.519 0.407 0.000 1.342 93 W CA -1.103 56.385 57.345 0.239 0.000 1.218 93 W CB 0.019 29.567 29.460 0.146 0.000 1.205 93 W HN -0.082 nan 8.180 nan 0.000 0.551 94 W N 1.813 123.335 121.300 0.370 0.000 2.112 94 W HA 0.418 5.082 4.660 0.006 0.000 0.349 94 W C 0.457 177.205 176.519 0.382 0.000 1.289 94 W CA -0.675 56.856 57.345 0.311 0.000 1.256 94 W CB 0.166 29.747 29.460 0.203 0.000 1.148 94 W HN 0.056 nan 8.180 nan 0.000 0.590 95 T N 0.206 115.070 114.554 0.516 0.000 2.885 95 T HA 0.486 4.840 4.350 0.006 0.000 0.322 95 T C -1.713 173.090 174.700 0.172 0.000 1.387 95 T CA -0.650 61.631 62.100 0.302 0.000 1.041 95 T CB 0.961 69.956 68.868 0.211 0.000 1.287 95 T HN 0.067 nan 8.240 nan 0.000 0.491 96 V N 4.137 124.060 119.914 0.016 0.000 2.394 96 V HA 0.678 4.802 4.120 0.006 0.000 0.282 96 V C -0.219 175.817 176.094 -0.096 0.000 1.031 96 V CA -0.507 61.702 62.300 -0.151 0.000 0.881 96 V CB 1.360 32.804 31.823 -0.631 0.000 0.982 96 V HN 0.727 nan 8.190 nan 0.000 0.451 97 V N 3.315 123.185 119.914 -0.073 0.000 2.656 97 V HA 0.445 4.569 4.120 0.006 0.000 0.307 97 V C -0.452 175.614 176.094 -0.045 0.000 1.051 97 V CA -0.945 61.335 62.300 -0.034 0.000 0.893 97 V CB 2.175 33.995 31.823 -0.005 0.000 0.999 97 V HN 0.777 nan 8.190 nan 0.000 0.426 98 D N 2.645 123.030 120.400 -0.024 0.000 2.399 98 D HA 0.513 5.157 4.640 0.006 0.000 0.241 98 D C 0.156 176.443 176.300 -0.021 0.000 1.133 98 D CA 0.484 54.471 54.000 -0.022 0.000 0.890 98 D CB 1.349 42.147 40.800 -0.003 0.000 1.201 98 D HN 0.825 nan 8.370 nan 0.000 0.432 99 S N 0.015 115.699 115.700 -0.027 0.000 2.547 99 S HA 0.407 4.880 4.470 0.006 0.000 0.270 99 S C -2.568 172.013 174.600 -0.031 0.000 1.150 99 S CA -1.116 57.069 58.200 -0.026 0.000 0.850 99 S CB 1.993 65.175 63.200 -0.029 0.000 1.118 99 S HN -0.020 nan 8.310 nan 0.000 0.461 100 P HA -0.087 nan 4.420 nan 0.000 0.220 100 P C 0.541 177.813 177.300 -0.047 0.000 1.144 100 P CA 1.275 64.359 63.100 -0.027 0.000 0.800 100 P CB -0.021 31.669 31.700 -0.017 0.000 0.772 101 Q N -0.864 118.895 119.800 -0.068 0.000 2.247 101 Q HA 0.389 4.732 4.340 0.006 0.000 0.205 101 Q C 0.842 176.750 176.000 -0.153 0.000 0.896 101 Q CA 0.362 56.084 55.803 -0.134 0.000 0.950 101 Q CB -0.349 28.290 28.738 -0.165 0.000 1.054 101 Q HN 0.134 nan 8.270 nan 0.000 0.482 102 G N 0.499 109.244 108.800 -0.091 0.000 2.699 102 G HA2 -0.152 3.812 3.960 0.006 0.000 0.686 102 G HA3 -0.152 3.812 3.960 0.006 0.000 0.686 102 G C -2.774 172.083 174.900 -0.073 0.000 1.301 102 G CA -1.355 43.701 45.100 -0.074 0.000 0.816 102 G HN 0.017 nan 8.290 nan 0.000 0.595 103 P HA 0.405 nan 4.420 nan 0.000 0.264 103 P C 0.076 177.306 177.300 -0.116 0.000 1.183 103 P CA 1.187 64.221 63.100 -0.111 0.000 0.763 103 P CB 0.829 32.432 31.700 -0.161 0.000 0.807 104 A N 3.133 125.889 122.820 -0.108 0.000 2.401 104 A HA 0.545 4.869 4.320 0.006 0.000 0.310 104 A C -0.823 176.720 177.584 -0.068 0.000 1.075 104 A CA -0.681 51.311 52.037 -0.075 0.000 0.746 104 A CB 1.213 20.185 19.000 -0.046 0.000 1.277 104 A HN 0.296 nan 8.150 nan 0.000 0.425 105 V N 3.581 123.466 119.914 -0.049 0.000 2.427 105 V HA 0.337 4.461 4.120 0.006 0.000 0.268 105 V C 0.054 176.109 176.094 -0.066 0.000 1.046 105 V CA -0.039 62.248 62.300 -0.021 0.000 0.970 105 V CB 0.293 32.073 31.823 -0.072 0.000 1.001 105 V HN 0.833 nan 8.190 nan 0.000 0.476 106 K N 4.653 125.054 120.400 0.002 0.000 2.409 106 K HA 0.695 5.019 4.320 0.006 0.000 0.252 106 K C -0.963 175.684 176.600 0.077 0.000 1.036 106 K CA -0.826 55.464 56.287 0.005 0.000 0.871 106 K CB 2.776 35.285 32.500 0.016 0.000 1.374 106 K HN 0.343 nan 8.250 nan 0.000 0.459 107 L N 0.513 121.780 121.223 0.072 0.000 2.331 107 L HA 0.499 4.843 4.340 0.006 0.000 0.268 107 L C 0.202 177.129 176.870 0.094 0.000 1.015 107 L CA -0.760 54.158 54.840 0.131 0.000 0.807 107 L CB 1.913 44.036 42.059 0.107 0.000 1.293 107 L HN 0.796 nan 8.230 nan 0.000 0.451 108 S N -1.124 114.640 115.700 0.106 0.000 2.570 108 S HA 0.355 4.829 4.470 0.006 0.000 0.286 108 S C -0.412 174.225 174.600 0.063 0.000 1.099 108 S CA -0.874 57.374 58.200 0.079 0.000 0.913 108 S CB 1.944 65.201 63.200 0.095 0.000 1.085 108 S HN 0.611 nan 8.310 nan 0.000 0.480 109 Q N 1.129 120.956 119.800 0.044 0.000 2.228 109 Q HA 0.156 4.500 4.340 0.006 0.000 0.211 109 Q C 0.026 176.049 176.000 0.038 0.000 0.890 109 Q CA 0.010 55.833 55.803 0.033 0.000 0.953 109 Q CB 0.024 28.774 28.738 0.020 0.000 1.053 109 Q HN 0.737 nan 8.270 nan 0.000 0.471 110 Q N -0.934 118.897 119.800 0.052 0.000 2.511 110 Q HA 0.394 4.738 4.340 0.006 0.000 0.289 110 Q C -0.950 175.094 176.000 0.073 0.000 1.021 110 Q CA -1.053 54.782 55.803 0.053 0.000 0.785 110 Q CB 1.067 29.832 28.738 0.045 0.000 1.472 110 Q HN -0.243 nan 8.270 nan 0.000 0.411 111 K N 0.901 121.343 120.400 0.071 0.000 2.355 111 K HA 0.378 4.701 4.320 0.006 0.000 0.270 111 K C -0.377 176.277 176.600 0.090 0.000 1.003 111 K CA -0.341 56.000 56.287 0.090 0.000 0.957 111 K CB 0.173 32.718 32.500 0.075 0.000 0.939 111 K HN 0.446 nan 8.250 nan 0.000 0.482 112 L N 4.092 125.383 121.223 0.113 0.000 2.334 112 L HA 0.442 4.785 4.340 0.006 0.000 0.273 112 L C -1.999 174.908 176.870 0.061 0.000 1.013 112 L CA -1.987 52.911 54.840 0.096 0.000 0.816 112 L CB 1.332 43.472 42.059 0.136 0.000 1.278 112 L HN 0.518 nan 8.230 nan 0.000 0.431 113 P HA 0.202 nan 4.420 nan 0.000 0.278 113 P C -0.247 177.049 177.300 -0.007 0.000 1.238 113 P CA -0.394 62.714 63.100 0.013 0.000 0.794 113 P CB 1.169 32.879 31.700 0.017 0.000 0.955 114 E N 1.024 121.198 120.200 -0.044 0.000 2.333 114 E HA -0.180 4.174 4.350 0.006 0.000 0.198 114 E C 1.651 178.206 176.600 -0.075 0.000 1.007 114 E CA 1.120 57.465 56.400 -0.092 0.000 0.845 114 E CB -0.341 29.278 29.700 -0.135 0.000 0.766 114 E HN 0.561 nan 8.360 nan 0.000 0.507 115 K N -0.247 120.140 120.400 -0.021 0.000 2.525 115 K HA -0.023 4.301 4.320 0.006 0.000 0.192 115 K C 0.370 176.979 176.600 0.015 0.000 1.029 115 K CA 0.927 57.226 56.287 0.020 0.000 1.029 115 K CB 0.375 32.947 32.500 0.120 0.000 0.814 115 K HN -0.092 nan 8.250 nan 0.000 0.503 116 D N 0.970 121.375 120.400 0.009 0.000 2.367 116 D HA 0.085 4.729 4.640 0.006 0.000 0.207 116 D C 1.628 177.937 176.300 0.016 0.000 1.034 116 D CA 0.469 54.486 54.000 0.028 0.000 0.861 116 D CB 0.395 41.232 40.800 0.061 0.000 0.943 116 D HN 0.540 nan 8.370 nan 0.000 0.515 117 I N -3.160 117.394 120.570 -0.028 0.000 4.244 117 I HA 0.203 4.377 4.170 0.006 0.000 0.318 117 I C 0.332 176.393 176.117 -0.093 0.000 1.282 117 I CA -0.124 61.171 61.300 -0.007 0.000 1.276 117 I CB 0.459 38.436 38.000 -0.038 0.000 1.183 117 I HN -0.268 nan 8.210 nan 0.000 0.431 118 L N 3.669 124.793 121.223 -0.164 0.000 2.423 118 L HA 0.267 4.610 4.340 0.006 0.000 0.249 118 L C 0.536 177.272 176.870 -0.224 0.000 1.276 118 L CA 0.159 54.888 54.840 -0.185 0.000 1.199 118 L CB 0.454 42.392 42.059 -0.202 0.000 1.407 118 L HN 0.377 nan 8.230 nan 0.000 0.410 119 V N -2.018 117.711 119.914 -0.309 0.000 3.276 119 V HA 0.458 4.582 4.120 0.006 0.000 0.319 119 V C 0.056 175.797 176.094 -0.588 0.000 1.476 119 V CA -0.297 61.722 62.300 -0.469 0.000 1.097 119 V CB -0.756 30.795 31.823 -0.453 0.000 0.988 119 V HN 0.138 nan 8.190 nan 0.000 0.473 120 F N 1.129 121.017 119.950 -0.103 0.000 2.556 120 F HA 0.846 5.378 4.527 0.007 0.000 0.327 120 F C 0.108 175.767 175.800 -0.234 0.000 1.059 120 F CA -0.946 56.958 58.000 -0.160 0.000 0.953 120 F CB 2.021 40.886 39.000 -0.225 0.000 1.227 120 F HN -0.037 nan 8.300 nan 0.000 0.478 121 K N 1.629 121.979 120.400 -0.084 0.000 2.575 121 K HA 0.410 4.733 4.320 0.006 0.000 0.255 121 K C -1.941 174.562 176.600 -0.161 0.000 0.953 121 K CA -0.476 55.739 56.287 -0.120 0.000 0.840 121 K CB 1.122 33.579 32.500 -0.072 0.000 1.303 121 K HN 0.409 nan 8.250 nan 0.000 0.438 122 F N 2.028 121.982 119.950 0.006 0.000 2.382 122 F HA 0.301 4.833 4.527 0.007 0.000 0.331 122 F C 0.523 176.394 175.800 0.118 0.000 1.121 122 F CA 0.062 58.077 58.000 0.025 0.000 1.183 122 F CB 1.187 40.062 39.000 -0.208 0.000 1.207 122 F HN 0.474 nan 8.300 nan 0.000 0.555 123 E N 2.853 123.330 120.200 0.462 0.000 2.302 123 E HA 0.142 4.496 4.350 0.006 0.000 0.263 123 E C -1.017 175.833 176.600 0.416 0.000 0.897 123 E CA -0.842 55.783 56.400 0.375 0.000 0.809 123 E CB 1.017 30.889 29.700 0.287 0.000 1.270 123 E HN 0.563 nan 8.360 nan 0.000 0.410 124 K N 3.281 123.912 120.400 0.385 0.000 2.491 124 K HA 0.026 4.350 4.320 0.006 0.000 0.279 124 K C -0.431 176.162 176.600 -0.010 0.000 1.026 124 K CA -0.118 56.187 56.287 0.030 0.000 1.070 124 K CB 0.536 33.024 32.500 -0.020 0.000 0.887 124 K HN 0.287 nan 8.250 nan 0.000 0.481 125 V N 4.868 124.718 119.914 -0.106 0.000 2.521 125 V HA -0.076 4.048 4.120 0.006 0.000 0.286 125 V C 1.281 177.322 176.094 -0.087 0.000 1.034 125 V CA 0.231 62.481 62.300 -0.083 0.000 1.045 125 V CB 1.258 33.015 31.823 -0.110 0.000 0.974 125 V HN 0.956 nan 8.190 nan 0.000 0.480 126 S N 2.913 118.572 115.700 -0.068 0.000 2.461 126 S HA -0.177 4.297 4.470 0.006 0.000 0.246 126 S C 0.948 175.588 174.600 0.066 0.000 1.007 126 S CA 1.174 59.359 58.200 -0.025 0.000 0.976 126 S CB -0.449 62.730 63.200 -0.035 0.000 0.763 126 S HN 0.831 nan 8.310 nan 0.000 0.508 127 H N 2.035 121.068 119.070 -0.061 0.000 2.998 127 H HA 0.393 4.952 4.556 0.006 0.000 0.241 127 H C 0.512 175.780 175.328 -0.101 0.000 1.852 127 H CA -1.102 54.909 56.048 -0.062 0.000 1.419 127 H CB -0.967 28.770 29.762 -0.043 0.000 1.793 127 H HN 0.171 nan 8.280 nan 0.000 0.553 128 S N 2.293 118.003 115.700 0.017 0.000 3.028 128 S HA -0.283 4.191 4.470 0.006 0.000 0.367 128 S C 1.078 175.588 174.600 -0.149 0.000 1.192 128 S CA 1.359 59.515 58.200 -0.073 0.000 0.959 128 S CB -0.002 63.161 63.200 -0.062 0.000 0.637 128 S HN 1.072 nan 8.310 nan 0.000 0.461 129 N N 1.553 120.106 118.700 -0.246 0.000 1.259 129 N HA -0.227 4.517 4.740 0.006 0.000 0.146 129 N C 0.633 175.848 175.510 -0.491 0.000 0.871 129 N CA 1.315 54.105 53.050 -0.433 0.000 0.962 129 N CB -1.355 36.953 38.487 -0.300 0.000 1.203 129 N HN 0.948 nan 8.380 nan 0.000 0.552 130 I N -0.908 119.420 120.570 -0.403 0.000 3.370 130 I HA -0.368 3.805 4.170 0.006 0.000 0.217 130 I C 0.385 176.368 176.117 -0.224 0.000 0.506 130 I CA 2.445 63.592 61.300 -0.255 0.000 1.314 130 I CB -2.982 34.884 38.000 -0.224 0.000 1.060 130 I HN 0.837 nan 8.210 nan 0.000 0.332 131 H N -1.662 117.273 119.070 -0.226 0.000 2.702 131 H HA -0.034 4.526 4.556 0.007 0.000 0.328 131 H C -0.103 174.973 175.328 -0.420 0.000 1.111 131 H CA 0.328 56.180 56.048 -0.328 0.000 1.109 131 H CB -0.990 28.703 29.762 -0.115 0.000 1.606 131 H HN 0.216 nan 8.280 nan 0.000 0.399 132 V N 2.092 121.714 119.914 -0.486 0.000 2.513 132 V HA 0.469 4.593 4.120 0.006 0.000 0.299 132 V C -0.008 175.808 176.094 -0.463 0.000 1.035 132 V CA -0.613 61.471 62.300 -0.361 0.000 0.889 132 V CB 1.323 32.912 31.823 -0.390 0.000 0.988 132 V HN 0.322 nan 8.190 nan 0.000 0.440 133 Y N 2.196 122.529 120.300 0.056 0.000 2.462 133 Y HA 0.539 5.092 4.550 0.005 0.000 0.346 133 Y C 0.314 176.355 175.900 0.236 0.000 0.976 133 Y CA -0.940 57.252 58.100 0.153 0.000 1.044 133 Y CB 1.859 40.430 38.460 0.184 0.000 1.230 133 Y HN 0.455 nan 8.280 nan 0.000 0.455 134 K N 1.840 122.483 120.400 0.405 0.000 2.098 134 K HA 0.514 4.838 4.320 0.006 0.000 0.257 134 K C -1.403 175.442 176.600 0.407 0.000 0.999 134 K CA -0.941 55.564 56.287 0.365 0.000 0.924 134 K CB 1.183 33.896 32.500 0.355 0.000 1.028 134 K HN 0.422 nan 8.250 nan 0.000 0.466 135 L N 3.556 124.975 121.223 0.327 0.000 2.316 135 L HA 0.351 4.695 4.340 0.006 0.000 0.280 135 L C -1.337 175.626 176.870 0.155 0.000 1.006 135 L CA -0.279 54.635 54.840 0.124 0.000 0.836 135 L CB 0.748 42.835 42.059 0.046 0.000 1.221 135 L HN 0.471 nan 8.230 nan 0.000 0.418 136 L N 4.840 126.079 121.223 0.027 0.000 2.350 136 L HA 0.364 4.708 4.340 0.006 0.000 0.275 136 L C -0.905 175.999 176.870 0.056 0.000 1.099 136 L CA -0.597 54.192 54.840 -0.086 0.000 0.808 136 L CB 1.067 42.990 42.059 -0.226 0.000 1.149 136 L HN 0.564 nan 8.230 nan 0.000 0.442 137 Y N 2.380 122.622 120.300 -0.096 0.000 2.341 137 Y HA 0.444 4.998 4.550 0.006 0.000 0.337 137 Y C -0.733 175.040 175.900 -0.211 0.000 1.014 137 Y CA -1.583 56.434 58.100 -0.138 0.000 1.111 137 Y CB 1.227 39.642 38.460 -0.075 0.000 1.194 137 Y HN 0.503 nan 8.280 nan 0.000 0.462 138 c N 7.789 125.875 118.600 -0.858 0.000 2.271 138 c HA 0.433 5.007 4.570 0.006 0.000 0.323 138 c C -0.047 173.412 174.090 -1.052 0.000 1.245 138 c CA -0.866 54.989 56.329 -0.790 0.000 1.548 138 c CB -0.403 41.832 42.510 -0.458 0.000 2.214 138 c HN 0.916 nan 8.230 nan 0.000 0.477 139 Q N 2.189 121.432 119.800 -0.928 0.000 2.189 139 Q HA 0.420 4.763 4.340 0.006 0.000 0.193 139 Q C -0.540 175.197 176.000 -0.439 0.000 1.034 139 Q CA -0.483 54.927 55.803 -0.656 0.000 1.062 139 Q CB 0.610 29.133 28.738 -0.360 0.000 1.118 139 Q HN 0.691 nan 8.270 nan 0.000 0.569 140 H N 0.635 119.611 119.070 -0.157 0.000 2.668 140 H HA 0.060 4.620 4.556 0.006 0.000 0.303 140 H C -0.310 174.967 175.328 -0.086 0.000 1.074 140 H CA -0.258 55.725 56.048 -0.109 0.000 1.406 140 H CB 1.397 31.116 29.762 -0.073 0.000 1.442 140 H HN 0.788 nan 8.280 nan 0.000 0.482 141 D N 1.762 122.189 120.400 0.045 0.000 2.234 141 D HA -0.088 4.555 4.640 0.006 0.000 0.205 141 D C 1.384 177.690 176.300 0.010 0.000 0.962 141 D CA 1.087 55.090 54.000 0.005 0.000 0.855 141 D CB 0.827 41.619 40.800 -0.013 0.000 0.951 141 D HN 0.737 nan 8.370 nan 0.000 0.500 142 E N -1.875 118.336 120.200 0.018 0.000 1.749 142 E HA -0.108 4.246 4.350 0.006 0.000 0.252 142 E C 0.898 177.475 176.600 -0.037 0.000 1.061 142 E CA 0.981 57.372 56.400 -0.016 0.000 1.692 142 E CB -0.592 29.098 29.700 -0.017 0.000 3.860 142 E HN 0.182 nan 8.360 nan 0.000 0.932 143 E N -0.234 119.958 120.200 -0.013 0.000 2.176 143 E HA 0.276 4.630 4.350 0.006 0.000 0.194 143 E C -0.438 176.175 176.600 0.022 0.000 0.947 143 E CA 0.051 56.442 56.400 -0.015 0.000 0.960 143 E CB 0.388 30.079 29.700 -0.015 0.000 1.002 143 E HN 0.042 nan 8.360 nan 0.000 0.479 144 D N 1.225 121.635 120.400 0.017 0.000 2.362 144 D HA 0.292 4.936 4.640 0.006 0.000 0.247 144 D C -0.892 175.403 176.300 -0.008 0.000 1.050 144 D CA -0.746 53.261 54.000 0.011 0.000 0.839 144 D CB 2.660 43.458 40.800 -0.004 0.000 1.283 144 D HN -0.021 nan 8.370 nan 0.000 0.477 145 V N 2.214 122.105 119.914 -0.037 0.000 2.752 145 V HA -0.135 3.989 4.120 0.006 0.000 0.306 145 V C 0.157 176.178 176.094 -0.122 0.000 1.099 145 V CA 0.857 63.092 62.300 -0.108 0.000 1.240 145 V CB 0.558 32.277 31.823 -0.173 0.000 0.887 145 V HN 0.437 nan 8.190 nan 0.000 0.499 146 K N 5.590 125.894 120.400 -0.161 0.000 2.394 146 K HA 0.442 4.765 4.320 0.006 0.000 0.260 146 K C -1.007 175.460 176.600 -0.223 0.000 0.967 146 K CA -0.276 55.919 56.287 -0.153 0.000 0.855 146 K CB 0.903 33.332 32.500 -0.120 0.000 1.101 146 K HN 0.674 nan 8.250 nan 0.000 0.433 147 c N 4.941 123.420 118.600 -0.200 0.000 2.125 147 c HA 0.313 4.887 4.570 0.006 0.000 0.355 147 c C -0.167 173.785 174.090 -0.231 0.000 1.047 147 c CA -0.791 55.391 56.329 -0.245 0.000 1.501 147 c CB -1.068 41.316 42.510 -0.210 0.000 1.783 147 c HN 0.895 nan 8.230 nan 0.000 0.455 148 D N 0.218 120.485 120.400 -0.222 0.000 2.563 148 D HA 0.069 4.713 4.640 0.006 0.000 0.237 148 D C 0.063 176.267 176.300 -0.161 0.000 1.282 148 D CA 0.044 53.938 54.000 -0.176 0.000 0.816 148 D CB 0.035 40.782 40.800 -0.088 0.000 1.066 148 D HN 0.553 nan 8.370 nan 0.000 0.501 149 Q N 0.125 119.806 119.800 -0.199 0.000 2.337 149 Q HA 0.414 4.758 4.340 0.006 0.000 0.270 149 Q C -1.333 174.611 176.000 -0.092 0.000 1.043 149 Q CA -0.794 54.983 55.803 -0.042 0.000 0.794 149 Q CB 2.217 31.029 28.738 0.124 0.000 1.281 149 Q HN 0.139 nan 8.270 nan 0.000 0.446 150 Y N 1.234 121.601 120.300 0.111 0.000 2.352 150 Y HA 0.333 4.887 4.550 0.006 0.000 0.326 150 Y C 0.347 176.324 175.900 0.128 0.000 1.166 150 Y CA -0.914 57.257 58.100 0.118 0.000 1.182 150 Y CB 0.996 39.511 38.460 0.091 0.000 1.216 150 Y HN 0.399 nan 8.280 nan 0.000 0.474 151 I N 2.308 123.061 120.570 0.304 0.000 2.474 151 I HA 0.381 4.555 4.170 0.006 0.000 0.287 151 I C 0.661 176.893 176.117 0.192 0.000 1.048 151 I CA 0.206 61.639 61.300 0.222 0.000 1.383 151 I CB 0.606 38.743 38.000 0.228 0.000 1.412 151 I HN 0.801 nan 8.210 nan 0.000 0.531 152 G N 6.123 115.005 108.800 0.136 0.000 2.975 152 G HA2 0.653 4.617 3.960 0.006 0.000 0.291 152 G HA3 0.653 4.617 3.960 0.006 0.000 0.291 152 G C -1.078 173.872 174.900 0.083 0.000 1.334 152 G CA -0.456 44.708 45.100 0.108 0.000 0.843 152 G HN 0.271 nan 8.290 nan 0.000 0.548 153 I N 0.302 120.910 120.570 0.065 0.000 2.525 153 I HA 0.430 4.604 4.170 0.006 0.000 0.301 153 I C -0.926 175.250 176.117 0.098 0.000 0.992 153 I CA -0.656 60.677 61.300 0.055 0.000 1.162 153 I CB 1.587 39.592 38.000 0.008 0.000 1.332 153 I HN 0.642 nan 8.210 nan 0.000 0.458 154 H N 5.038 124.096 119.070 -0.020 0.000 3.078 154 H HA 0.405 4.965 4.556 0.006 0.000 0.319 154 H C -0.879 174.433 175.328 -0.027 0.000 0.995 154 H CA -0.536 55.499 56.048 -0.021 0.000 1.417 154 H CB 0.845 30.597 29.762 -0.017 0.000 1.598 154 H HN 0.397 nan 8.280 nan 0.000 0.515 155 R N 3.777 124.048 120.500 -0.382 0.000 2.248 155 R HA 0.123 4.467 4.340 0.006 0.000 0.337 155 R C -0.366 175.634 176.300 -0.501 0.000 1.085 155 R CA -0.515 55.381 56.100 -0.340 0.000 0.934 155 R CB 0.116 30.302 30.300 -0.190 0.000 1.034 155 R HN 0.729 nan 8.270 nan 0.000 0.465 156 D N 1.531 121.698 120.400 -0.388 0.000 2.377 156 D HA -0.008 4.636 4.640 0.006 0.000 0.245 156 D C 0.769 176.976 176.300 -0.155 0.000 1.196 156 D CA -0.613 53.230 54.000 -0.262 0.000 0.962 156 D CB 0.795 41.529 40.800 -0.109 0.000 1.127 156 D HN 0.069 nan 8.370 nan 0.000 0.471 157 R N 0.019 120.463 120.500 -0.093 0.000 2.339 157 R HA 0.027 4.371 4.340 0.006 0.000 0.199 157 R C 0.146 176.413 176.300 -0.054 0.000 1.018 157 R CA 0.216 56.276 56.100 -0.066 0.000 1.036 157 R CB -0.906 29.369 30.300 -0.041 0.000 0.899 157 R HN 0.567 nan 8.270 nan 0.000 0.473 158 N N -0.734 117.933 118.700 -0.056 0.000 2.268 158 N HA 0.038 4.781 4.740 0.006 0.000 0.204 158 N C 0.636 176.114 175.510 -0.052 0.000 1.124 158 N CA 0.385 53.408 53.050 -0.045 0.000 0.838 158 N CB 0.688 39.152 38.487 -0.038 0.000 0.994 158 N HN 0.225 nan 8.380 nan 0.000 0.489 159 G N 1.082 109.842 108.800 -0.067 0.000 2.184 159 G HA2 -0.260 3.704 3.960 0.006 0.000 0.264 159 G HA3 -0.260 3.704 3.960 0.006 0.000 0.264 159 G C -0.253 174.603 174.900 -0.073 0.000 0.975 159 G CA -0.344 44.715 45.100 -0.069 0.000 0.642 159 G HN 0.321 nan 8.290 nan 0.000 0.536 160 N N 0.789 119.443 118.700 -0.076 0.000 2.442 160 N HA 0.261 5.005 4.740 0.006 0.000 0.265 160 N C 0.488 175.948 175.510 -0.083 0.000 1.138 160 N CA 0.074 53.082 53.050 -0.069 0.000 0.956 160 N CB 0.466 38.918 38.487 -0.057 0.000 1.067 160 N HN 0.401 nan 8.380 nan 0.000 0.474 161 R N 2.781 123.242 120.500 -0.066 0.000 2.870 161 R HA 0.177 4.520 4.340 0.006 0.000 0.254 161 R C 0.097 176.374 176.300 -0.037 0.000 1.392 161 R CA -0.384 55.680 56.100 -0.060 0.000 1.322 161 R CB 0.398 30.668 30.300 -0.050 0.000 1.205 161 R HN 0.257 nan 8.270 nan 0.000 0.597 162 R N 1.573 122.058 120.500 -0.026 0.000 2.543 162 R HA 0.100 4.444 4.340 0.006 0.000 0.277 162 R C -0.235 176.070 176.300 0.008 0.000 1.074 162 R CA -0.542 55.554 56.100 -0.006 0.000 1.076 162 R CB 0.472 30.795 30.300 0.038 0.000 0.993 162 R HN 0.105 nan 8.270 nan 0.000 0.459 163 L N 3.669 124.870 121.223 -0.037 0.000 2.281 163 L HA 0.255 4.599 4.340 0.006 0.000 0.285 163 L C -0.084 176.782 176.870 -0.007 0.000 1.074 163 L CA 0.153 54.979 54.840 -0.023 0.000 0.817 163 L CB 1.340 43.341 42.059 -0.098 0.000 1.168 163 L HN 0.474 nan 8.230 nan 0.000 0.434 164 V N 1.336 121.267 119.914 0.028 0.000 3.147 164 V HA 0.598 4.722 4.120 0.006 0.000 0.306 164 V C -0.391 175.720 176.094 0.028 0.000 1.209 164 V CA -1.099 61.204 62.300 0.006 0.000 1.023 164 V CB 1.922 33.741 31.823 -0.006 0.000 1.059 164 V HN 0.178 nan 8.190 nan 0.000 0.435 165 V N 2.997 122.908 119.914 -0.004 0.000 2.446 165 V HA 0.473 4.597 4.120 0.006 0.000 0.276 165 V C 0.913 177.037 176.094 0.050 0.000 1.030 165 V CA 1.076 63.404 62.300 0.045 0.000 1.033 165 V CB 0.345 32.182 31.823 0.024 0.000 0.993 165 V HN 1.274 nan 8.190 nan 0.000 0.477 166 T N 0.660 115.268 114.554 0.089 0.000 2.930 166 T HA 0.505 4.859 4.350 0.006 0.000 0.290 166 T C 0.611 175.365 174.700 0.090 0.000 1.052 166 T CA -0.610 61.531 62.100 0.069 0.000 1.017 166 T CB 2.283 71.191 68.868 0.066 0.000 1.137 166 T HN 0.443 nan 8.240 nan 0.000 0.511 167 E N 0.391 120.628 120.200 0.062 0.000 2.046 167 E HA 0.058 4.412 4.350 0.006 0.000 0.190 167 E C 0.472 177.106 176.600 0.057 0.000 0.982 167 E CA 1.294 57.731 56.400 0.063 0.000 0.800 167 E CB 0.236 29.959 29.700 0.040 0.000 0.756 167 E HN 0.666 nan 8.360 nan 0.000 0.449 168 E N -0.316 119.908 120.200 0.040 0.000 2.431 168 E HA 0.286 4.640 4.350 0.006 0.000 0.268 168 E C -0.673 175.937 176.600 0.016 0.000 0.953 168 E CA -0.835 55.575 56.400 0.018 0.000 0.810 168 E CB 0.902 30.609 29.700 0.012 0.000 1.369 168 E HN 0.051 nan 8.360 nan 0.000 0.440 169 N N 0.745 119.444 118.700 -0.002 0.000 2.696 169 N HA -0.100 4.643 4.740 0.006 0.000 0.256 169 N C -2.393 173.132 175.510 0.024 0.000 1.031 169 N CA 0.408 53.462 53.050 0.006 0.000 0.730 169 N CB -1.369 37.118 38.487 -0.000 0.000 0.894 169 N HN 0.289 nan 8.380 nan 0.000 0.544 170 P HA 0.118 nan 4.420 nan 0.000 0.272 170 P C 0.823 178.179 177.300 0.093 0.000 1.230 170 P CA -0.411 62.718 63.100 0.049 0.000 0.788 170 P CB 0.917 32.575 31.700 -0.069 0.000 0.949 171 L N 1.063 122.376 121.223 0.149 0.000 2.473 171 L HA 0.145 4.489 4.340 0.006 0.000 0.268 171 L C 1.059 178.042 176.870 0.189 0.000 1.215 171 L CA 0.571 55.519 54.840 0.179 0.000 0.823 171 L CB -0.188 41.991 42.059 0.200 0.000 1.099 171 L HN 0.388 nan 8.230 nan 0.000 0.483 172 E N 3.398 123.720 120.200 0.205 0.000 2.502 172 E HA 0.394 4.748 4.350 0.006 0.000 0.261 172 E C -1.389 175.340 176.600 0.214 0.000 0.974 172 E CA -0.281 56.232 56.400 0.188 0.000 0.795 172 E CB 1.634 31.426 29.700 0.152 0.000 1.385 172 E HN 0.388 nan 8.360 nan 0.000 0.400 173 L N 1.891 123.261 121.223 0.245 0.000 2.334 173 L HA 0.630 4.973 4.340 0.006 0.000 0.272 173 L C 0.050 177.051 176.870 0.217 0.000 1.020 173 L CA -1.336 53.651 54.840 0.245 0.000 0.812 173 L CB 1.496 43.730 42.059 0.291 0.000 1.264 173 L HN 0.203 nan 8.230 nan 0.000 0.439 174 V N 0.312 120.341 119.914 0.191 0.000 2.555 174 V HA 0.555 4.678 4.120 0.006 0.000 0.302 174 V C -0.457 175.728 176.094 0.152 0.000 1.038 174 V CA -0.785 61.615 62.300 0.167 0.000 0.887 174 V CB 1.656 33.578 31.823 0.165 0.000 0.991 174 V HN 0.546 nan 8.190 nan 0.000 0.434 175 L N 5.118 126.398 121.223 0.096 0.000 2.262 175 L HA 0.539 4.883 4.340 0.006 0.000 0.288 175 L C -0.522 176.469 176.870 0.202 0.000 1.035 175 L CA -0.473 54.404 54.840 0.061 0.000 0.820 175 L CB 1.318 43.221 42.059 -0.260 0.000 1.204 175 L HN 0.571 nan 8.230 nan 0.000 0.424 176 L N 4.157 125.554 121.223 0.290 0.000 2.275 176 L HA 0.380 4.724 4.340 0.006 0.000 0.288 176 L C 0.203 177.215 176.870 0.236 0.000 1.046 176 L CA -0.461 54.557 54.840 0.297 0.000 0.805 176 L CB 0.991 43.248 42.059 0.329 0.000 1.193 176 L HN 0.353 nan 8.230 nan 0.000 0.426 177 K N 4.167 124.649 120.400 0.137 0.000 2.472 177 K HA 0.420 4.744 4.320 0.006 0.000 0.280 177 K C -0.337 176.074 176.600 -0.316 0.000 1.028 177 K CA 0.855 56.962 56.287 -0.300 0.000 1.045 177 K CB 0.378 32.783 32.500 -0.157 0.000 0.902 177 K HN 0.760 nan 8.250 nan 0.000 0.478 178 A N 0.000 122.450 122.820 -0.617 0.000 2.254 178 A HA 0.000 4.324 4.320 0.006 0.000 0.244 178 A CA 0.000 51.664 52.037 -0.622 0.000 0.836 178 A CB 0.000 18.388 19.000 -1.020 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486