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 2r8z_1_O DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.026 0.000 1.165 8 L CA 0.000 54.852 54.840 0.019 0.000 0.813 8 L CB 0.000 42.067 42.059 0.013 0.000 0.961 9 A N 0.731 123.565 122.820 0.024 0.000 2.328 9 A HA 0.823 5.144 4.320 0.001 0.000 0.284 9 A C 0.375 177.980 177.584 0.034 0.000 1.160 9 A CA 0.302 52.357 52.037 0.030 0.000 0.818 9 A CB 0.239 19.251 19.000 0.020 0.000 1.087 9 A HN 2.583 nan 8.150 nan 0.000 0.504 10 T N -1.644 112.943 114.554 0.054 0.000 2.916 10 T HA 0.342 4.692 4.350 0.001 0.000 0.292 10 T C 0.994 175.715 174.700 0.036 0.000 1.064 10 T CA -0.039 62.104 62.100 0.071 0.000 1.011 10 T CB 0.711 69.667 68.868 0.146 0.000 1.152 10 T HN 1.359 nan 8.240 nan 0.000 0.510 11 C N -0.093 119.181 119.300 -0.043 0.000 2.466 11 C HA 0.214 4.675 4.460 0.001 0.000 0.283 11 C C 1.480 176.278 174.990 -0.320 0.000 1.472 11 C CA -0.241 58.651 59.018 -0.210 0.000 1.765 11 C CB -2.374 25.172 27.740 -0.324 0.000 1.724 11 C HN 0.820 nan 8.230 nan 0.000 0.560 12 Y N 1.879 122.212 120.300 0.055 0.000 2.458 12 Y HA 0.483 5.033 4.550 0.001 0.000 0.256 12 Y C 1.539 177.483 175.900 0.074 0.000 1.159 12 Y CA 0.645 58.787 58.100 0.070 0.000 1.261 12 Y CB -0.105 38.419 38.460 0.105 0.000 1.119 12 Y HN 0.613 nan 8.280 nan 0.000 0.524 13 G N 0.035 108.937 108.800 0.170 0.000 2.440 13 G HA2 -0.052 3.908 3.960 0.001 0.000 0.684 13 G HA3 -0.052 3.908 3.960 0.001 0.000 0.684 13 G C -3.188 171.791 174.900 0.132 0.000 1.309 13 G CA -1.622 43.555 45.100 0.129 0.000 0.931 13 G HN -0.190 nan 8.290 nan 0.000 0.612 14 P HA 0.442 nan 4.420 nan 0.000 0.269 14 P C 0.276 177.646 177.300 0.117 0.000 1.209 14 P CA -0.017 63.135 63.100 0.087 0.000 0.776 14 P CB 1.182 32.921 31.700 0.065 0.000 0.876 15 V N -0.888 119.079 119.914 0.089 0.000 3.001 15 V HA 0.739 4.860 4.120 0.001 0.000 0.314 15 V C -0.053 176.078 176.094 0.061 0.000 1.099 15 V CA -1.063 61.293 62.300 0.093 0.000 0.989 15 V CB 1.624 33.457 31.823 0.017 0.000 1.040 15 V HN 0.598 nan 8.190 nan 0.000 0.434 16 S N 1.986 117.728 115.700 0.070 0.000 2.593 16 S HA 0.583 5.053 4.470 0.001 0.000 0.269 16 S C 1.369 175.987 174.600 0.030 0.000 1.334 16 S CA 0.085 58.316 58.200 0.051 0.000 1.015 16 S CB 1.222 64.458 63.200 0.061 0.000 0.912 16 S HN 1.954 nan 8.310 nan 0.000 0.541 17 A N 1.120 123.955 122.820 0.025 0.000 1.902 17 A HA -0.118 4.203 4.320 0.001 0.000 0.217 17 A C 1.828 179.421 177.584 0.016 0.000 1.181 17 A CA 1.983 54.031 52.037 0.017 0.000 0.623 17 A CB -1.382 17.628 19.000 0.017 0.000 0.818 17 A HN 0.976 nan 8.150 nan 0.000 0.443 18 D N -0.536 119.878 120.400 0.024 0.000 2.123 18 D HA -0.126 4.515 4.640 0.001 0.000 0.196 18 D C 1.791 178.105 176.300 0.024 0.000 0.992 18 D CA 1.551 55.567 54.000 0.026 0.000 0.833 18 D CB -0.116 40.705 40.800 0.035 0.000 0.954 18 D HN 0.149 nan 8.370 nan 0.000 0.455 19 V N 0.123 120.052 119.914 0.025 0.000 2.358 19 V HA -0.202 3.918 4.120 0.001 0.000 0.246 19 V C 2.405 178.479 176.094 -0.034 0.000 1.047 19 V CA 1.676 63.980 62.300 0.006 0.000 1.035 19 V CB -0.446 31.384 31.823 0.012 0.000 0.658 19 V HN 0.260 nan 8.190 nan 0.000 0.452 20 M N 0.551 120.132 119.600 -0.031 0.000 2.159 20 M HA -0.051 4.430 4.480 0.001 0.000 0.263 20 M C 2.018 178.306 176.300 -0.018 0.000 1.063 20 M CA 2.022 57.301 55.300 -0.035 0.000 1.110 20 M CB -0.633 31.954 32.600 -0.021 0.000 1.374 20 M HN 0.272 nan 8.290 nan 0.000 0.411 21 A N -0.332 122.484 122.820 -0.006 0.000 1.898 21 A HA -0.188 4.133 4.320 0.001 0.000 0.216 21 A C 2.146 179.731 177.584 0.001 0.000 1.181 21 A CA 1.887 53.924 52.037 0.001 0.000 0.620 21 A CB -0.576 18.428 19.000 0.007 0.000 0.819 21 A HN 0.559 nan 8.150 nan 0.000 0.442 22 K N -0.241 120.161 120.400 0.003 0.000 2.026 22 K HA -0.032 4.289 4.320 0.001 0.000 0.208 22 K C 2.232 178.831 176.600 -0.000 0.000 1.048 22 K CA 1.183 57.474 56.287 0.008 0.000 0.929 22 K CB -0.321 32.190 32.500 0.019 0.000 0.713 22 K HN 0.420 nan 8.250 nan 0.000 0.439 23 A N 1.421 124.231 122.820 -0.018 0.000 2.015 23 A HA -0.182 4.139 4.320 0.001 0.000 0.219 23 A C 2.050 179.625 177.584 -0.015 0.000 1.163 23 A CA 1.239 53.260 52.037 -0.026 0.000 0.646 23 A CB -0.297 18.666 19.000 -0.061 0.000 0.806 23 A HN 0.241 nan 8.150 nan 0.000 0.448 24 E N 0.705 120.898 120.200 -0.011 0.000 2.153 24 E HA -0.152 4.198 4.350 0.001 0.000 0.194 24 E C 0.976 177.575 176.600 -0.002 0.000 0.988 24 E CA 0.962 57.358 56.400 -0.006 0.000 0.811 24 E CB -0.253 29.445 29.700 -0.004 0.000 0.746 24 E HN 0.687 nan 8.360 nan 0.000 0.466 25 N N 0.371 119.071 118.700 0.001 0.000 2.336 25 N HA 0.012 4.752 4.740 0.001 0.000 0.189 25 N C 0.028 175.542 175.510 0.006 0.000 1.113 25 N CA -0.041 53.011 53.050 0.004 0.000 0.858 25 N CB 0.677 39.169 38.487 0.007 0.000 0.970 25 N HN 0.086 nan 8.380 nan 0.000 0.471 26 I N 1.671 122.245 120.570 0.006 0.000 2.452 26 I HA 0.071 4.241 4.170 0.001 0.000 0.287 26 I C 1.441 177.561 176.117 0.005 0.000 1.079 26 I CA 0.318 61.624 61.300 0.010 0.000 1.387 26 I CB 0.935 38.943 38.000 0.012 0.000 1.404 26 I HN -0.051 nan 8.210 nan 0.000 0.522 27 R N 4.304 124.807 120.500 0.005 0.000 2.307 27 R HA 0.290 4.631 4.340 0.001 0.000 0.200 27 R C -0.338 175.958 176.300 -0.006 0.000 0.893 27 R CA -0.097 56.001 56.100 -0.003 0.000 1.042 27 R CB 0.620 30.915 30.300 -0.008 0.000 1.059 27 R HN 0.425 nan 8.270 nan 0.000 0.530 28 L N 0.977 122.202 121.223 0.004 0.000 2.436 28 L HA 0.469 4.809 4.340 0.001 0.000 0.268 28 L C -1.694 175.191 176.870 0.026 0.000 0.974 28 L CA -1.022 53.820 54.840 0.003 0.000 0.826 28 L CB 1.978 44.031 42.059 -0.009 0.000 1.291 28 L HN -0.142 nan 8.230 nan 0.000 0.406 29 L N 6.237 127.469 121.223 0.015 0.000 2.298 29 L HA 0.653 4.994 4.340 0.001 0.000 0.284 29 L C -1.125 175.741 176.870 -0.007 0.000 1.013 29 L CA -0.033 54.812 54.840 0.009 0.000 0.824 29 L CB 1.034 43.092 42.059 -0.002 0.000 1.221 29 L HN 0.568 nan 8.230 nan 0.000 0.418 30 I N 6.180 126.731 120.570 -0.032 0.000 2.359 30 I HA 0.368 4.538 4.170 0.001 0.000 0.294 30 I C -0.699 175.188 176.117 -0.383 0.000 0.987 30 I CA -0.531 60.704 61.300 -0.107 0.000 1.225 30 I CB 1.312 39.340 38.000 0.046 0.000 1.366 30 I HN 0.467 nan 8.210 nan 0.000 0.466 31 L N 5.057 126.116 121.223 -0.273 0.000 2.333 31 L HA 0.416 4.756 4.340 0.001 0.000 0.280 31 L C -0.343 176.396 176.870 -0.219 0.000 1.004 31 L CA -0.771 53.907 54.840 -0.271 0.000 0.820 31 L CB 1.801 43.806 42.059 -0.091 0.000 1.247 31 L HN 0.508 nan 8.230 nan 0.000 0.416 32 D N 1.391 121.644 120.400 -0.246 0.000 2.382 32 D HA 0.165 4.806 4.640 0.001 0.000 0.240 32 D C 0.492 176.809 176.300 0.027 0.000 1.146 32 D CA -0.140 53.841 54.000 -0.031 0.000 0.897 32 D CB 1.812 42.639 40.800 0.045 0.000 1.197 32 D HN 0.173 nan 8.370 nan 0.000 0.432 33 V N 1.768 121.727 119.914 0.075 0.000 2.423 33 V HA -0.002 4.119 4.120 0.001 0.000 0.233 33 V C 0.374 176.504 176.094 0.060 0.000 1.067 33 V CA 0.690 63.052 62.300 0.103 0.000 1.073 33 V CB -0.385 31.524 31.823 0.143 0.000 0.715 33 V HN 0.589 nan 8.190 nan 0.000 0.485 34 D N 0.922 121.349 120.400 0.044 0.000 2.401 34 D HA 0.347 4.987 4.640 0.001 0.000 0.254 34 D C 1.120 177.433 176.300 0.021 0.000 1.192 34 D CA 1.376 55.384 54.000 0.013 0.000 0.885 34 D CB 0.896 41.705 40.800 0.014 0.000 1.147 34 D HN 0.599 nan 8.370 nan 0.000 0.478 35 G N 1.244 110.048 108.800 0.006 0.000 2.195 35 G HA2 -0.296 3.664 3.960 0.001 0.000 0.246 35 G HA3 -0.296 3.664 3.960 0.001 0.000 0.246 35 G C 0.818 175.731 174.900 0.023 0.000 0.984 35 G CA 0.298 45.407 45.100 0.015 0.000 0.633 35 G HN 0.478 nan 8.290 nan 0.000 0.525 36 V N -0.334 119.597 119.914 0.028 0.000 3.054 36 V HA 0.359 4.480 4.120 0.001 0.000 0.227 36 V C 2.293 178.413 176.094 0.044 0.000 1.252 36 V CA 1.198 63.517 62.300 0.032 0.000 1.279 36 V CB 0.009 31.848 31.823 0.026 0.000 1.118 36 V HN 0.197 nan 8.190 nan 0.000 0.504 37 L N 0.962 122.226 121.223 0.068 0.000 2.446 37 L HA 0.199 4.540 4.340 0.001 0.000 0.219 37 L C 1.052 177.959 176.870 0.061 0.000 1.116 37 L CA 0.663 55.582 54.840 0.132 0.000 0.844 37 L CB 0.215 42.433 42.059 0.266 0.000 0.970 37 L HN 0.503 nan 8.230 nan 0.000 0.457 38 S N -2.397 113.285 115.700 -0.030 0.000 2.709 38 S HA 0.205 4.675 4.470 0.001 0.000 0.302 38 S C 0.225 174.802 174.600 -0.038 0.000 1.127 38 S CA -0.547 57.592 58.200 -0.101 0.000 0.905 38 S CB 1.531 64.609 63.200 -0.204 0.000 1.151 38 S HN 0.191 nan 8.310 nan 0.000 0.510 39 D N -0.791 119.590 120.400 -0.031 0.000 2.324 39 D HA 0.190 4.831 4.640 0.001 0.000 0.235 39 D C 1.302 177.588 176.300 -0.023 0.000 1.095 39 D CA 0.644 54.637 54.000 -0.012 0.000 0.871 39 D CB -0.685 40.117 40.800 0.003 0.000 0.906 39 D HN 1.375 nan 8.370 nan 0.000 0.522 40 G N -0.017 108.763 108.800 -0.034 0.000 2.157 40 G HA2 -0.230 3.731 3.960 0.001 0.000 0.239 40 G HA3 -0.230 3.731 3.960 0.001 0.000 0.239 40 G C -0.017 174.844 174.900 -0.064 0.000 0.982 40 G CA 0.171 45.250 45.100 -0.036 0.000 0.650 40 G HN 0.400 nan 8.290 nan 0.000 0.527 41 L N 1.048 122.217 121.223 -0.090 0.000 2.334 41 L HA 0.662 5.003 4.340 0.001 0.000 0.275 41 L C 0.179 176.937 176.870 -0.186 0.000 1.036 41 L CA -1.197 53.533 54.840 -0.183 0.000 0.807 41 L CB 1.398 43.289 42.059 -0.280 0.000 1.231 41 L HN -0.059 nan 8.230 nan 0.000 0.438 42 I N 2.677 123.100 120.570 -0.244 0.000 2.410 42 I HA 0.252 4.422 4.170 0.001 0.000 0.286 42 I C -0.732 175.250 176.117 -0.224 0.000 1.009 42 I CA -0.535 60.681 61.300 -0.139 0.000 1.111 42 I CB 1.255 39.212 38.000 -0.072 0.000 1.262 42 I HN 0.386 nan 8.210 nan 0.000 0.443 43 Y N 6.492 126.776 120.300 -0.025 0.000 2.383 43 Y HA 0.508 5.058 4.550 0.001 0.000 0.344 43 Y C 0.389 176.285 175.900 -0.007 0.000 0.986 43 Y CA -0.286 57.805 58.100 -0.015 0.000 1.175 43 Y CB 1.199 39.649 38.460 -0.017 0.000 1.152 43 Y HN 0.406 nan 8.280 nan 0.000 0.511 44 M N 2.810 122.472 119.600 0.103 0.000 2.393 44 M HA 0.595 5.076 4.480 0.001 0.000 0.316 44 M C 0.294 176.632 176.300 0.063 0.000 1.087 44 M CA -0.542 54.798 55.300 0.066 0.000 0.937 44 M CB 2.188 34.804 32.600 0.028 0.000 1.668 44 M HN 0.805 nan 8.290 nan 0.000 0.438 45 G N 0.626 109.458 108.800 0.053 0.000 2.597 45 G HA2 0.341 4.301 3.960 0.001 0.000 0.317 45 G HA3 0.341 4.301 3.960 0.001 0.000 0.317 45 G C 0.169 175.086 174.900 0.029 0.000 1.230 45 G CA -0.601 44.525 45.100 0.042 0.000 0.996 45 G HN 0.729 nan 8.290 nan 0.000 0.490 46 N N 0.091 118.805 118.700 0.024 0.000 2.396 46 N HA -0.080 4.661 4.740 0.001 0.000 0.180 46 N C 1.120 176.639 175.510 0.017 0.000 1.028 46 N CA 0.485 53.546 53.050 0.018 0.000 0.893 46 N CB 0.169 38.666 38.487 0.016 0.000 0.967 46 N HN 0.370 nan 8.380 nan 0.000 0.440 47 N N 0.137 118.847 118.700 0.018 0.000 2.314 47 N HA 0.093 4.834 4.740 0.001 0.000 0.200 47 N C 0.873 176.393 175.510 0.018 0.000 1.135 47 N CA 0.407 53.466 53.050 0.016 0.000 0.835 47 N CB 0.524 39.020 38.487 0.015 0.000 0.989 47 N HN 0.267 nan 8.380 nan 0.000 0.478 48 G N 0.881 109.694 108.800 0.021 0.000 2.143 48 G HA2 -0.286 3.675 3.960 0.001 0.000 0.249 48 G HA3 -0.286 3.675 3.960 0.001 0.000 0.249 48 G C -0.280 174.636 174.900 0.027 0.000 0.981 48 G CA -0.104 45.010 45.100 0.022 0.000 0.665 48 G HN 0.387 nan 8.290 nan 0.000 0.528 49 E N 0.486 120.704 120.200 0.030 0.000 2.415 49 E HA 0.497 4.848 4.350 0.001 0.000 0.262 49 E C 0.369 176.998 176.600 0.047 0.000 1.038 49 E CA 0.329 56.750 56.400 0.035 0.000 0.921 49 E CB 0.858 30.577 29.700 0.033 0.000 0.950 49 E HN 0.455 nan 8.360 nan 0.000 0.438 50 E N 2.504 122.735 120.200 0.052 0.000 2.260 50 E HA 0.320 4.671 4.350 0.001 0.000 0.266 50 E C -1.387 175.259 176.600 0.076 0.000 0.887 50 E CA -0.451 55.990 56.400 0.069 0.000 0.777 50 E CB 0.819 30.555 29.700 0.060 0.000 1.205 50 E HN 0.388 nan 8.360 nan 0.000 0.414 51 L N 3.170 124.457 121.223 0.107 0.000 2.330 51 L HA 0.646 4.986 4.340 0.001 0.000 0.271 51 L C -0.221 176.724 176.870 0.124 0.000 1.013 51 L CA -0.862 54.025 54.840 0.078 0.000 0.816 51 L CB 1.975 44.018 42.059 -0.027 0.000 1.287 51 L HN 0.379 nan 8.230 nan 0.000 0.435 52 K N 0.854 121.279 120.400 0.043 0.000 2.502 52 K HA 0.760 5.081 4.320 0.001 0.000 0.257 52 K C -1.492 174.980 176.600 -0.213 0.000 0.938 52 K CA -0.611 55.636 56.287 -0.066 0.000 0.819 52 K CB 2.408 34.792 32.500 -0.194 0.000 1.333 52 K HN 0.681 nan 8.250 nan 0.000 0.434 53 A N 3.363 126.032 122.820 -0.252 0.000 2.301 53 A HA 0.701 5.022 4.320 0.001 0.000 0.312 53 A C -1.233 176.100 177.584 -0.417 0.000 1.182 53 A CA -0.419 51.490 52.037 -0.212 0.000 0.826 53 A CB 0.057 19.020 19.000 -0.062 0.000 1.134 53 A HN 0.542 nan 8.150 nan 0.000 0.501 54 F N 0.470 120.440 119.950 0.034 0.000 2.579 54 F HA 0.436 4.963 4.527 0.001 0.000 0.324 54 F C 0.408 176.227 175.800 0.032 0.000 1.058 54 F CA -0.630 57.390 58.000 0.034 0.000 0.944 54 F CB 2.205 41.222 39.000 0.029 0.000 1.245 54 F HN 0.666 nan 8.300 nan 0.000 0.477 55 N N 0.023 118.868 118.700 0.242 0.000 2.419 55 N HA 0.350 5.091 4.740 0.001 0.000 0.277 55 N C 0.382 175.974 175.510 0.136 0.000 1.006 55 N CA -0.354 52.784 53.050 0.147 0.000 0.923 55 N CB 1.616 40.170 38.487 0.113 0.000 1.140 55 N HN 0.418 nan 8.380 nan 0.000 0.488 56 V N 3.817 123.795 119.914 0.106 0.000 2.490 56 V HA -0.168 3.953 4.120 0.001 0.000 0.250 56 V C 2.183 178.342 176.094 0.108 0.000 1.061 56 V CA 1.530 63.886 62.300 0.094 0.000 1.064 56 V CB -0.553 31.311 31.823 0.068 0.000 0.670 56 V HN 0.703 nan 8.190 nan 0.000 0.461 57 R N -0.144 120.416 120.500 0.100 0.000 2.153 57 R HA -0.087 4.254 4.340 0.001 0.000 0.218 57 R C 1.950 178.343 176.300 0.155 0.000 1.072 57 R CA 1.199 57.369 56.100 0.116 0.000 0.990 57 R CB -0.369 29.980 30.300 0.082 0.000 0.889 57 R HN 0.515 nan 8.270 nan 0.000 0.452 58 D N 0.207 120.684 120.400 0.128 0.000 2.117 58 D HA -0.100 4.541 4.640 0.001 0.000 0.197 58 D C 1.906 178.270 176.300 0.107 0.000 0.987 58 D CA 1.487 55.557 54.000 0.115 0.000 0.829 58 D CB -0.490 40.377 40.800 0.113 0.000 0.961 58 D HN 0.320 nan 8.370 nan 0.000 0.460 59 G N -0.206 108.658 108.800 0.106 0.000 2.446 59 G HA2 -0.334 3.627 3.960 0.001 0.000 0.217 59 G HA3 -0.334 3.627 3.960 0.001 0.000 0.217 59 G C 1.638 176.596 174.900 0.096 0.000 1.168 59 G CA 0.832 45.977 45.100 0.075 0.000 0.771 59 G HN 0.321 nan 8.290 nan 0.000 0.551 60 Y N 1.798 122.112 120.300 0.023 0.000 2.181 60 Y HA -0.025 4.525 4.550 0.001 0.000 0.288 60 Y C 2.809 178.724 175.900 0.026 0.000 1.146 60 Y CA 1.682 59.795 58.100 0.023 0.000 1.164 60 Y CB -0.367 38.111 38.460 0.029 0.000 0.982 60 Y HN 0.144 nan 8.280 nan 0.000 0.515 61 G N 0.137 109.035 108.800 0.162 0.000 2.402 61 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 61 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 61 G C 1.666 176.567 174.900 0.001 0.000 1.162 61 G CA 1.224 46.375 45.100 0.084 0.000 0.777 61 G HN 0.486 nan 8.290 nan 0.000 0.539 62 I N 0.005 120.577 120.570 0.004 0.000 2.252 62 I HA -0.101 4.069 4.170 0.001 0.000 0.245 62 I C 2.922 179.008 176.117 -0.051 0.000 1.102 62 I CA 0.613 61.903 61.300 -0.016 0.000 1.385 62 I CB -0.105 37.892 38.000 -0.006 0.000 1.064 62 I HN -0.017 nan 8.210 nan 0.000 0.414 63 R N 0.178 120.626 120.500 -0.085 0.000 2.120 63 R HA -0.126 4.215 4.340 0.001 0.000 0.234 63 R C 2.324 178.527 176.300 -0.163 0.000 1.123 63 R CA 1.195 57.220 56.100 -0.125 0.000 0.975 63 R CB -1.296 28.911 30.300 -0.155 0.000 0.866 63 R HN 0.420 nan 8.270 nan 0.000 0.446 64 C N -0.051 119.122 119.300 -0.213 0.000 2.453 64 C HA -0.006 4.454 4.460 0.001 0.000 0.277 64 C C 2.870 177.807 174.990 -0.088 0.000 1.262 64 C CA 0.745 59.653 59.018 -0.183 0.000 1.718 64 C CB -1.013 26.618 27.740 -0.182 0.000 2.031 64 C HN 0.547 nan 8.230 nan 0.000 0.480 65 A N 0.263 123.048 122.820 -0.058 0.000 1.877 65 A HA -0.106 4.214 4.320 0.001 0.000 0.216 65 A C 2.085 179.652 177.584 -0.028 0.000 1.186 65 A CA 1.452 53.471 52.037 -0.030 0.000 0.620 65 A CB -0.721 18.269 19.000 -0.015 0.000 0.822 65 A HN 0.594 nan 8.150 nan 0.000 0.443 66 L N -0.990 120.214 121.223 -0.031 0.000 2.187 66 L HA -0.126 4.214 4.340 0.001 0.000 0.213 66 L C 2.464 179.319 176.870 -0.025 0.000 1.100 66 L CA 1.668 56.495 54.840 -0.021 0.000 0.765 66 L CB -0.306 41.741 42.059 -0.021 0.000 0.904 66 L HN 0.449 nan 8.230 nan 0.000 0.437 67 T N -2.296 112.233 114.554 -0.041 0.000 3.163 67 T HA 0.105 4.455 4.350 0.001 0.000 0.252 67 T C 0.806 175.486 174.700 -0.032 0.000 1.056 67 T CA 0.145 62.222 62.100 -0.038 0.000 0.947 67 T CB 0.012 68.848 68.868 -0.053 0.000 1.016 67 T HN 0.127 nan 8.240 nan 0.000 0.554 68 S N 1.434 117.117 115.700 -0.028 0.000 2.740 68 S HA 0.247 4.717 4.470 0.001 0.000 0.244 68 S C -0.069 174.523 174.600 -0.013 0.000 1.101 68 S CA -0.480 57.708 58.200 -0.020 0.000 1.123 68 S CB 0.277 63.464 63.200 -0.022 0.000 1.012 68 S HN 0.492 nan 8.310 nan 0.000 0.491 69 D N 1.222 121.616 120.400 -0.011 0.000 3.041 69 D HA -0.172 4.468 4.640 0.001 0.000 0.220 69 D C -0.594 175.703 176.300 -0.006 0.000 1.157 69 D CA 0.815 54.811 54.000 -0.007 0.000 0.876 69 D CB -1.335 39.461 40.800 -0.006 0.000 1.107 69 D HN 0.576 nan 8.370 nan 0.000 0.422 70 I N 0.894 121.460 120.570 -0.007 0.000 2.390 70 I HA 0.250 4.421 4.170 0.001 0.000 0.283 70 I C 0.487 176.602 176.117 -0.002 0.000 1.016 70 I CA -0.962 60.334 61.300 -0.005 0.000 1.151 70 I CB 1.556 39.553 38.000 -0.005 0.000 1.293 70 I HN -0.112 nan 8.210 nan 0.000 0.458 71 E N 5.252 125.449 120.200 -0.004 0.000 2.383 71 E HA 0.325 4.675 4.350 0.001 0.000 0.264 71 E C -1.135 175.468 176.600 0.006 0.000 1.050 71 E CA -0.055 56.346 56.400 0.002 0.000 0.896 71 E CB 1.121 30.802 29.700 -0.032 0.000 0.982 71 E HN 0.307 nan 8.360 nan 0.000 0.424 72 V N 3.341 123.274 119.914 0.031 0.000 2.444 72 V HA 0.756 4.877 4.120 0.001 0.000 0.294 72 V C -0.168 175.969 176.094 0.071 0.000 1.022 72 V CA -0.471 61.849 62.300 0.033 0.000 0.850 72 V CB 1.143 32.977 31.823 0.020 0.000 0.992 72 V HN 0.811 nan 8.190 nan 0.000 0.426 73 A N 5.594 128.454 122.820 0.066 0.000 2.386 73 A HA 0.985 5.306 4.320 0.001 0.000 0.308 73 A C -1.002 176.646 177.584 0.107 0.000 1.128 73 A CA -0.694 51.422 52.037 0.132 0.000 0.789 73 A CB 1.459 20.556 19.000 0.161 0.000 1.325 73 A HN 0.732 nan 8.150 nan 0.000 0.437 74 I N 0.720 121.391 120.570 0.168 0.000 2.533 74 I HA 0.419 4.590 4.170 0.001 0.000 0.290 74 I C -1.236 175.027 176.117 0.243 0.000 1.056 74 I CA -0.225 61.158 61.300 0.138 0.000 1.057 74 I CB 2.050 40.110 38.000 0.101 0.000 1.240 74 I HN 0.476 nan 8.210 nan 0.000 0.423 75 I N 5.231 125.916 120.570 0.191 0.000 2.439 75 I HA 0.359 4.530 4.170 0.001 0.000 0.283 75 I C -0.622 175.601 176.117 0.177 0.000 1.023 75 I CA -0.294 61.143 61.300 0.228 0.000 1.100 75 I CB 1.906 40.037 38.000 0.218 0.000 1.238 75 I HN 0.471 nan 8.210 nan 0.000 0.445 76 T N 2.853 117.507 114.554 0.166 0.000 2.888 76 T HA 0.353 4.703 4.350 0.001 0.000 0.284 76 T C 1.070 175.837 174.700 0.111 0.000 1.017 76 T CA -0.601 61.576 62.100 0.129 0.000 1.022 76 T CB 2.065 71.004 68.868 0.119 0.000 1.013 76 T HN 0.732 nan 8.240 nan 0.000 0.465 77 G N 0.817 109.671 108.800 0.089 0.000 2.551 77 G HA2 0.048 4.009 3.960 0.001 0.000 0.216 77 G HA3 0.048 4.009 3.960 0.001 0.000 0.216 77 G C 0.669 175.606 174.900 0.061 0.000 1.137 77 G CA 0.010 45.151 45.100 0.069 0.000 0.798 77 G HN 0.469 nan 8.290 nan 0.000 0.536 78 R N -0.375 120.163 120.500 0.064 0.000 2.553 78 R HA 0.608 4.949 4.340 0.001 0.000 0.263 78 R C -0.663 175.677 176.300 0.066 0.000 1.066 78 R CA -0.480 55.655 56.100 0.057 0.000 1.135 78 R CB 0.978 31.309 30.300 0.051 0.000 1.148 78 R HN -0.024 nan 8.270 nan 0.000 0.558 79 K N 0.480 120.915 120.400 0.058 0.000 2.541 79 K HA 0.565 4.886 4.320 0.001 0.000 0.250 79 K C -1.986 174.646 176.600 0.054 0.000 0.950 79 K CA -0.368 55.953 56.287 0.057 0.000 0.805 79 K CB 1.916 34.446 32.500 0.049 0.000 1.166 79 K HN 0.708 nan 8.250 nan 0.000 0.430 80 A N 3.317 126.174 122.820 0.061 0.000 2.547 80 A HA 0.299 4.619 4.320 0.001 0.000 0.297 80 A C -0.115 177.505 177.584 0.059 0.000 1.056 80 A CA -0.714 51.361 52.037 0.063 0.000 0.688 80 A CB 1.705 20.752 19.000 0.079 0.000 1.282 80 A HN 0.765 nan 8.150 nan 0.000 0.400 81 K N 1.254 121.683 120.400 0.048 0.000 2.097 81 K HA -0.150 4.171 4.320 0.001 0.000 0.206 81 K C 1.735 178.363 176.600 0.047 0.000 1.049 81 K CA 2.508 58.817 56.287 0.037 0.000 0.933 81 K CB -0.655 31.862 32.500 0.028 0.000 0.717 81 K HN 0.906 nan 8.250 nan 0.000 0.442 82 L N -1.600 119.667 121.223 0.074 0.000 2.127 82 L HA -0.072 4.268 4.340 0.001 0.000 0.211 82 L C 1.794 178.738 176.870 0.123 0.000 1.089 82 L CA 1.440 56.343 54.840 0.105 0.000 0.757 82 L CB -0.932 41.215 42.059 0.147 0.000 0.899 82 L HN -0.096 nan 8.230 nan 0.000 0.434 83 V N 0.257 120.255 119.914 0.141 0.000 2.427 83 V HA -0.188 3.933 4.120 0.001 0.000 0.248 83 V C 2.668 178.769 176.094 0.013 0.000 1.051 83 V CA 1.932 64.311 62.300 0.132 0.000 1.048 83 V CB -0.707 31.215 31.823 0.165 0.000 0.666 83 V HN 0.536 nan 8.190 nan 0.000 0.456 84 E N 0.003 120.209 120.200 0.010 0.000 2.077 84 E HA -0.232 4.118 4.350 0.001 0.000 0.193 84 E C 1.969 178.540 176.600 -0.047 0.000 0.989 84 E CA 1.478 57.864 56.400 -0.024 0.000 0.800 84 E CB -0.204 29.486 29.700 -0.017 0.000 0.746 84 E HN 0.584 nan 8.360 nan 0.000 0.452 85 D N 0.326 120.706 120.400 -0.035 0.000 2.123 85 D HA -0.169 4.471 4.640 0.001 0.000 0.196 85 D C 1.980 178.219 176.300 -0.102 0.000 0.992 85 D CA 1.008 54.979 54.000 -0.048 0.000 0.833 85 D CB -0.172 40.617 40.800 -0.018 0.000 0.954 85 D HN -0.044 nan 8.370 nan 0.000 0.455 86 R N 0.587 120.982 120.500 -0.175 0.000 2.081 86 R HA -0.054 4.286 4.340 0.001 0.000 0.235 86 R C 2.205 178.341 176.300 -0.273 0.000 1.131 86 R CA 1.343 57.229 56.100 -0.357 0.000 0.960 86 R CB -0.997 28.774 30.300 -0.880 0.000 0.856 86 R HN 0.181 nan 8.270 nan 0.000 0.436 87 C N -0.047 119.135 119.300 -0.197 0.000 2.429 87 C HA 0.034 4.494 4.460 0.001 0.000 0.277 87 C C 2.787 177.716 174.990 -0.102 0.000 1.262 87 C CA 0.780 59.719 59.018 -0.130 0.000 1.733 87 C CB -1.296 26.392 27.740 -0.088 0.000 2.010 87 C HN 0.680 nan 8.230 nan 0.000 0.483 88 A N 1.260 124.024 122.820 -0.092 0.000 1.908 88 A HA -0.229 4.092 4.320 0.001 0.000 0.218 88 A C 2.274 179.817 177.584 -0.069 0.000 1.181 88 A CA 2.772 54.765 52.037 -0.073 0.000 0.627 88 A CB -1.225 17.738 19.000 -0.062 0.000 0.818 88 A HN 0.704 nan 8.150 nan 0.000 0.445 89 T N -1.914 112.593 114.554 -0.080 0.000 2.915 89 T HA 0.036 4.387 4.350 0.001 0.000 0.269 89 T C 1.582 176.243 174.700 -0.066 0.000 1.071 89 T CA 1.333 63.392 62.100 -0.068 0.000 1.132 89 T CB -0.345 68.480 68.868 -0.073 0.000 0.878 89 T HN 0.298 nan 8.240 nan 0.000 0.479 90 L N 0.476 121.649 121.223 -0.083 0.000 2.567 90 L HA 0.353 4.693 4.340 0.001 0.000 0.225 90 L C 2.015 178.852 176.870 -0.055 0.000 1.119 90 L CA 0.443 55.241 54.840 -0.069 0.000 0.871 90 L CB -0.455 41.553 42.059 -0.085 0.000 1.036 90 L HN 0.606 nan 8.230 nan 0.000 0.459 91 G N 1.212 109.979 108.800 -0.055 0.000 2.147 91 G HA2 -0.286 3.674 3.960 0.001 0.000 0.244 91 G HA3 -0.286 3.674 3.960 0.001 0.000 0.244 91 G C 0.180 175.057 174.900 -0.038 0.000 1.005 91 G CA -0.181 44.892 45.100 -0.045 0.000 0.713 91 G HN 0.289 nan 8.290 nan 0.000 0.515 92 I N 1.485 122.030 120.570 -0.043 0.000 2.471 92 I HA 0.297 4.467 4.170 0.001 0.000 0.286 92 I C 1.795 177.878 176.117 -0.055 0.000 1.079 92 I CA 0.671 61.958 61.300 -0.022 0.000 1.398 92 I CB 1.263 39.251 38.000 -0.020 0.000 1.403 92 I HN 0.267 nan 8.210 nan 0.000 0.530 93 T N 0.284 114.794 114.554 -0.073 0.000 2.990 93 T HA 0.127 4.478 4.350 0.001 0.000 0.249 93 T C 0.454 174.938 174.700 -0.361 0.000 1.039 93 T CA 0.074 62.038 62.100 -0.228 0.000 1.036 93 T CB -0.152 68.531 68.868 -0.308 0.000 0.994 93 T HN 0.482 nan 8.240 nan 0.000 0.489 94 H N 1.299 120.332 119.070 -0.062 0.000 2.724 94 H HA 0.659 5.215 4.556 0.001 0.000 0.278 94 H C -1.027 174.237 175.328 -0.107 0.000 1.159 94 H CA -0.769 55.226 56.048 -0.088 0.000 1.254 94 H CB 0.700 30.491 29.762 0.048 0.000 1.412 94 H HN 0.132 nan 8.280 nan 0.000 0.488 95 L N 3.868 124.960 121.223 -0.218 0.000 2.376 95 L HA 0.420 4.760 4.340 0.001 0.000 0.275 95 L C -1.841 174.844 176.870 -0.309 0.000 0.987 95 L CA -0.764 53.993 54.840 -0.137 0.000 0.828 95 L CB 0.591 42.600 42.059 -0.082 0.000 1.249 95 L HN 0.391 nan 8.230 nan 0.000 0.409 96 Y N 3.671 124.014 120.300 0.072 0.000 2.326 96 Y HA 0.614 5.164 4.550 0.001 0.000 0.331 96 Y C -0.033 175.907 175.900 0.067 0.000 0.962 96 Y CA -0.538 57.603 58.100 0.070 0.000 1.167 96 Y CB 1.627 40.138 38.460 0.085 0.000 1.148 96 Y HN 0.517 nan 8.280 nan 0.000 0.463 97 Q N 0.894 120.794 119.800 0.166 0.000 2.351 97 Q HA 0.534 4.874 4.340 0.001 0.000 0.273 97 Q C 0.412 176.479 176.000 0.111 0.000 1.077 97 Q CA -0.682 55.195 55.803 0.122 0.000 0.843 97 Q CB 2.242 31.028 28.738 0.080 0.000 1.367 97 Q HN 0.993 nan 8.270 nan 0.000 0.449 98 G N 1.647 110.502 108.800 0.091 0.000 2.295 98 G HA2 -0.281 3.679 3.960 0.001 0.000 0.287 98 G HA3 -0.281 3.679 3.960 0.001 0.000 0.287 98 G C -0.241 174.705 174.900 0.077 0.000 1.055 98 G CA 0.372 45.516 45.100 0.073 0.000 0.922 98 G HN 0.394 nan 8.290 nan 0.000 0.503 99 Q N 0.113 119.966 119.800 0.087 0.000 2.431 99 Q HA 0.690 5.031 4.340 0.001 0.000 0.249 99 Q C 1.319 177.352 176.000 0.055 0.000 1.025 99 Q CA 0.226 56.076 55.803 0.078 0.000 0.835 99 Q CB 0.879 29.676 28.738 0.098 0.000 1.207 99 Q HN 0.209 nan 8.270 nan 0.000 0.490 100 S N 2.587 118.311 115.700 0.039 0.000 2.329 100 S HA -0.065 4.406 4.470 0.001 0.000 0.215 100 S C 0.601 175.210 174.600 0.014 0.000 1.031 100 S CA 0.638 58.853 58.200 0.026 0.000 0.985 100 S CB -0.151 63.061 63.200 0.020 0.000 0.917 100 S HN 0.753 nan 8.310 nan 0.000 0.441 101 N N 1.579 120.284 118.700 0.008 0.000 2.482 101 N HA 0.102 4.843 4.740 0.001 0.000 0.242 101 N C 0.336 175.840 175.510 -0.011 0.000 1.100 101 N CA -0.140 52.906 53.050 -0.007 0.000 0.946 101 N CB 0.264 38.747 38.487 -0.007 0.000 1.227 101 N HN 0.211 nan 8.380 nan 0.000 0.508 102 K N 2.749 123.133 120.400 -0.025 0.000 2.439 102 K HA -0.031 4.289 4.320 0.001 0.000 0.197 102 K C 1.515 178.097 176.600 -0.031 0.000 1.041 102 K CA 0.477 56.749 56.287 -0.025 0.000 0.970 102 K CB 0.226 32.708 32.500 -0.030 0.000 0.773 102 K HN 0.615 nan 8.250 nan 0.000 0.479 103 L N 0.712 121.912 121.223 -0.039 0.000 2.131 103 L HA -0.187 4.154 4.340 0.001 0.000 0.210 103 L C 2.147 179.051 176.870 0.056 0.000 1.092 103 L CA 1.126 55.978 54.840 0.021 0.000 0.759 103 L CB -0.403 41.649 42.059 -0.012 0.000 0.903 103 L HN 0.157 nan 8.230 nan 0.000 0.435 104 I N -0.175 120.396 120.570 0.002 0.000 2.142 104 I HA -0.278 3.893 4.170 0.001 0.000 0.240 104 I C 2.800 178.869 176.117 -0.080 0.000 1.078 104 I CA 1.317 62.605 61.300 -0.021 0.000 1.343 104 I CB -0.579 37.415 38.000 -0.011 0.000 1.046 104 I HN 0.170 nan 8.210 nan 0.000 0.405 105 A N 0.429 123.157 122.820 -0.153 0.000 1.972 105 A HA -0.240 4.081 4.320 0.001 0.000 0.219 105 A C 2.302 179.656 177.584 -0.384 0.000 1.169 105 A CA 1.356 53.105 52.037 -0.480 0.000 0.635 105 A CB -1.033 17.589 19.000 -0.629 0.000 0.810 105 A HN 0.498 nan 8.150 nan 0.000 0.446 106 F N 0.944 120.733 119.950 -0.268 0.000 2.102 106 F HA -0.186 4.342 4.527 0.001 0.000 0.298 106 F C 2.568 178.287 175.800 -0.134 0.000 1.105 106 F CA 1.900 59.799 58.000 -0.169 0.000 1.239 106 F CB -0.084 38.839 39.000 -0.129 0.000 0.991 106 F HN 0.211 nan 8.300 nan 0.000 0.474 107 S N -0.321 115.249 115.700 -0.217 0.000 2.382 107 S HA -0.252 4.219 4.470 0.001 0.000 0.228 107 S C 1.506 175.978 174.600 -0.212 0.000 1.027 107 S CA 1.584 59.623 58.200 -0.268 0.000 0.991 107 S CB -0.534 62.597 63.200 -0.115 0.000 0.823 107 S HN 0.566 nan 8.310 nan 0.000 0.469 108 D N 0.873 121.179 120.400 -0.157 0.000 2.178 108 D HA -0.019 4.622 4.640 0.001 0.000 0.202 108 D C 1.791 178.063 176.300 -0.047 0.000 0.974 108 D CA 0.725 54.682 54.000 -0.072 0.000 0.841 108 D CB -0.063 40.729 40.800 -0.014 0.000 0.953 108 D HN 0.279 nan 8.370 nan 0.000 0.478 109 L N -0.218 120.930 121.223 -0.125 0.000 2.072 109 L HA -0.059 4.282 4.340 0.001 0.000 0.205 109 L C 2.372 179.144 176.870 -0.163 0.000 1.079 109 L CA 0.534 55.321 54.840 -0.088 0.000 0.752 109 L CB -0.229 41.781 42.059 -0.082 0.000 0.906 109 L HN 0.177 nan 8.230 nan 0.000 0.436 110 L N -0.527 120.520 121.223 -0.293 0.000 2.083 110 L HA -0.220 4.120 4.340 0.001 0.000 0.209 110 L C 2.543 179.314 176.870 -0.165 0.000 1.083 110 L CA 1.121 55.794 54.840 -0.279 0.000 0.752 110 L CB -0.512 41.291 42.059 -0.427 0.000 0.899 110 L HN 0.291 nan 8.230 nan 0.000 0.433 111 E N 1.062 121.178 120.200 -0.139 0.000 2.017 111 E HA -0.219 4.132 4.350 0.001 0.000 0.193 111 E C 2.129 178.702 176.600 -0.045 0.000 0.997 111 E CA 1.604 57.957 56.400 -0.079 0.000 0.804 111 E CB -0.016 29.647 29.700 -0.061 0.000 0.757 111 E HN 0.199 nan 8.360 nan 0.000 0.448 112 K N -0.376 120.011 120.400 -0.021 0.000 2.063 112 K HA -0.097 4.224 4.320 0.001 0.000 0.208 112 K C 2.046 178.647 176.600 0.003 0.000 1.048 112 K CA 1.562 57.860 56.287 0.018 0.000 0.928 112 K CB -0.174 32.374 32.500 0.079 0.000 0.713 112 K HN 0.217 nan 8.250 nan 0.000 0.442 113 L N -0.161 121.041 121.223 -0.036 0.000 2.592 113 L HA 0.181 4.521 4.340 0.001 0.000 0.227 113 L C 0.447 177.289 176.870 -0.046 0.000 1.127 113 L CA -0.077 54.734 54.840 -0.048 0.000 0.884 113 L CB 0.107 42.105 42.059 -0.103 0.000 1.065 113 L HN 0.148 nan 8.230 nan 0.000 0.457 114 A N 1.203 123.993 122.820 -0.050 0.000 2.687 114 A HA -0.247 4.074 4.320 0.001 0.000 0.299 114 A C 0.038 177.591 177.584 -0.052 0.000 1.497 114 A CA 0.748 52.757 52.037 -0.048 0.000 0.751 114 A CB -2.092 16.890 19.000 -0.030 0.000 1.048 114 A HN 0.418 nan 8.150 nan 0.000 0.464 115 I N -0.271 120.255 120.570 -0.073 0.000 2.465 115 I HA 0.666 4.836 4.170 0.001 0.000 0.291 115 I C 0.545 176.617 176.117 -0.075 0.000 1.014 115 I CA -0.417 60.845 61.300 -0.065 0.000 1.093 115 I CB 1.686 39.648 38.000 -0.062 0.000 1.267 115 I HN 0.746 nan 8.210 nan 0.000 0.431 116 A N 9.042 131.834 122.820 -0.046 0.000 2.425 116 A HA 0.404 4.724 4.320 0.001 0.000 0.249 116 A C -1.746 175.829 177.584 -0.015 0.000 1.084 116 A CA -1.135 50.880 52.037 -0.036 0.000 0.781 116 A CB -0.194 18.796 19.000 -0.018 0.000 1.019 116 A HN 0.668 nan 8.150 nan 0.000 0.490 117 P HA -0.229 nan 4.420 nan 0.000 0.221 117 P C 0.933 178.286 177.300 0.088 0.000 1.145 117 P CA 1.643 64.803 63.100 0.100 0.000 0.795 117 P CB -0.008 31.788 31.700 0.161 0.000 0.775 118 E N 0.055 120.282 120.200 0.045 0.000 2.204 118 E HA -0.146 4.205 4.350 0.001 0.000 0.195 118 E C 0.998 177.618 176.600 0.034 0.000 0.990 118 E CA 0.792 57.212 56.400 0.034 0.000 0.821 118 E CB -0.836 28.876 29.700 0.020 0.000 0.750 118 E HN 0.213 nan 8.360 nan 0.000 0.477 119 N N 1.038 119.756 118.700 0.031 0.000 2.276 119 N HA 0.105 4.845 4.740 0.001 0.000 0.212 119 N C -0.835 174.699 175.510 0.039 0.000 1.127 119 N CA 0.110 53.175 53.050 0.024 0.000 0.834 119 N CB 1.326 39.818 38.487 0.008 0.000 1.014 119 N HN 0.004 nan 8.380 nan 0.000 0.491 120 V N 0.696 120.652 119.914 0.071 0.000 2.495 120 V HA 0.691 4.812 4.120 0.001 0.000 0.298 120 V C -0.070 176.086 176.094 0.105 0.000 1.031 120 V CA -1.174 61.190 62.300 0.107 0.000 0.871 120 V CB 1.663 33.609 31.823 0.206 0.000 0.988 120 V HN 0.125 nan 8.190 nan 0.000 0.432 121 A N 4.175 127.051 122.820 0.094 0.000 2.337 121 A HA 0.814 5.134 4.320 0.001 0.000 0.329 121 A C -1.473 176.189 177.584 0.129 0.000 1.146 121 A CA -0.509 51.585 52.037 0.096 0.000 0.800 121 A CB 0.940 19.975 19.000 0.058 0.000 1.220 121 A HN 0.866 nan 8.150 nan 0.000 0.472 122 Y N 1.884 122.191 120.300 0.012 0.000 2.361 122 Y HA 0.533 5.083 4.550 0.001 0.000 0.337 122 Y C -0.928 174.989 175.900 0.029 0.000 0.965 122 Y CA -0.620 57.481 58.100 0.001 0.000 1.091 122 Y CB 2.003 40.417 38.460 -0.077 0.000 1.182 122 Y HN 0.474 nan 8.280 nan 0.000 0.450 123 V N 6.041 125.863 119.914 -0.154 0.000 2.347 123 V HA 0.783 4.904 4.120 0.001 0.000 0.280 123 V C 0.219 176.328 176.094 0.025 0.000 1.021 123 V CA -0.182 62.119 62.300 0.001 0.000 0.847 123 V CB 0.829 32.631 31.823 -0.035 0.000 0.990 123 V HN 0.941 nan 8.190 nan 0.000 0.444 124 G N 2.481 111.426 108.800 0.242 0.000 2.730 124 G HA2 0.652 4.612 3.960 0.001 0.000 0.289 124 G HA3 0.652 4.612 3.960 0.001 0.000 0.289 124 G C -0.257 174.741 174.900 0.164 0.000 1.341 124 G CA 0.050 45.318 45.100 0.280 0.000 0.932 124 G HN 0.618 nan 8.290 nan 0.000 0.481 125 D N -1.599 118.885 120.400 0.140 0.000 2.453 125 D HA 0.122 4.763 4.640 0.001 0.000 0.256 125 D C -0.670 175.693 176.300 0.105 0.000 1.152 125 D CA 0.112 54.171 54.000 0.099 0.000 0.818 125 D CB 1.069 41.912 40.800 0.072 0.000 1.259 125 D HN 0.236 nan 8.370 nan 0.000 0.531 126 D N -0.221 120.240 120.400 0.101 0.000 2.559 126 D HA 0.349 4.989 4.640 0.001 0.000 0.250 126 D C 1.404 177.725 176.300 0.035 0.000 1.135 126 D CA -0.670 53.366 54.000 0.059 0.000 0.955 126 D CB 2.094 42.913 40.800 0.033 0.000 1.442 126 D HN -0.152 nan 8.370 nan 0.000 0.471 127 L N 1.009 122.202 121.223 -0.051 0.000 2.131 127 L HA -0.068 4.272 4.340 0.001 0.000 0.210 127 L C 2.277 179.165 176.870 0.032 0.000 1.092 127 L CA 0.605 55.425 54.840 -0.034 0.000 0.759 127 L CB -0.279 41.700 42.059 -0.134 0.000 0.903 127 L HN 0.454 nan 8.230 nan 0.000 0.435 128 I N 0.187 120.761 120.570 0.008 0.000 2.567 128 I HA -0.268 3.902 4.170 0.001 0.000 0.257 128 I C 1.637 177.753 176.117 -0.002 0.000 1.184 128 I CA 1.467 62.772 61.300 0.008 0.000 1.451 128 I CB -0.289 37.714 38.000 0.006 0.000 1.089 128 I HN 0.219 nan 8.210 nan 0.000 0.441 129 D N -0.818 119.597 120.400 0.025 0.000 2.347 129 D HA -0.178 4.463 4.640 0.001 0.000 0.213 129 D C 1.714 177.913 176.300 -0.168 0.000 0.985 129 D CA 0.409 54.371 54.000 -0.064 0.000 0.879 129 D CB -0.367 40.503 40.800 0.117 0.000 0.919 129 D HN 0.577 nan 8.370 nan 0.000 0.526 130 W N 1.974 123.157 121.300 -0.195 0.000 2.381 130 W HA -0.079 4.581 4.660 0.001 0.000 0.301 130 W C -1.262 175.119 176.519 -0.230 0.000 1.205 130 W CA 0.649 57.880 57.345 -0.190 0.000 1.285 130 W CB -0.871 28.520 29.460 -0.116 0.000 1.133 130 W HN -0.001 nan 8.180 nan 0.000 0.521 131 P HA -0.223 nan 4.420 nan 0.000 0.217 131 P C 1.690 178.624 177.300 -0.609 0.000 1.148 131 P CA 2.070 64.911 63.100 -0.432 0.000 0.834 131 P CB -0.221 31.345 31.700 -0.224 0.000 0.783 132 V N -1.843 117.648 119.914 -0.704 0.000 2.535 132 V HA -0.124 3.996 4.120 0.001 0.000 0.246 132 V C 2.318 177.804 176.094 -1.014 0.000 1.045 132 V CA 1.505 63.216 62.300 -0.982 0.000 1.058 132 V CB -1.022 30.141 31.823 -1.099 0.000 0.689 132 V HN 0.066 nan 8.190 nan 0.000 0.461 133 M N -0.041 118.997 119.600 -0.937 0.000 2.213 133 M HA -0.193 4.287 4.480 0.001 0.000 0.263 133 M C 2.179 177.951 176.300 -0.880 0.000 1.062 133 M CA 1.765 56.644 55.300 -0.701 0.000 1.105 133 M CB -0.376 32.041 32.600 -0.305 0.000 1.385 133 M HN 0.382 nan 8.290 nan 0.000 0.417 134 E N 0.747 120.108 120.200 -1.397 0.000 2.153 134 E HA -0.186 4.165 4.350 0.001 0.000 0.194 134 E C 1.610 177.900 176.600 -0.517 0.000 0.988 134 E CA 1.099 56.820 56.400 -1.131 0.000 0.811 134 E CB 0.198 29.209 29.700 -1.147 0.000 0.746 134 E HN 0.431 nan 8.360 nan 0.000 0.466 135 K N 0.389 120.501 120.400 -0.481 0.000 2.361 135 K HA 0.040 4.360 4.320 0.001 0.000 0.196 135 K C 0.811 177.343 176.600 -0.113 0.000 1.039 135 K CA 0.460 56.604 56.287 -0.238 0.000 1.001 135 K CB 0.710 33.107 32.500 -0.171 0.000 0.795 135 K HN 0.094 nan 8.250 nan 0.000 0.495 136 V N -2.246 117.559 119.914 -0.181 0.000 3.036 136 V HA 0.357 4.478 4.120 0.001 0.000 0.308 136 V C 1.332 177.424 176.094 -0.003 0.000 1.070 136 V CA -0.268 62.014 62.300 -0.030 0.000 1.056 136 V CB 1.269 33.077 31.823 -0.024 0.000 1.084 136 V HN 0.156 nan 8.190 nan 0.000 0.471 137 G N 1.222 110.046 108.800 0.039 0.000 2.421 137 G HA2 0.046 4.006 3.960 0.001 0.000 0.217 137 G HA3 0.046 4.006 3.960 0.001 0.000 0.217 137 G C 0.294 175.219 174.900 0.042 0.000 1.143 137 G CA 0.971 46.093 45.100 0.035 0.000 0.784 137 G HN 0.774 nan 8.290 nan 0.000 0.541 138 L N 1.775 123.030 121.223 0.054 0.000 2.471 138 L HA 0.506 4.846 4.340 0.001 0.000 0.263 138 L C -0.074 176.857 176.870 0.102 0.000 0.985 138 L CA -0.971 53.912 54.840 0.073 0.000 0.868 138 L CB 1.679 43.772 42.059 0.056 0.000 1.203 138 L HN 0.047 nan 8.230 nan 0.000 0.429 139 S N 3.628 119.400 115.700 0.120 0.000 2.513 139 S HA 0.832 5.303 4.470 0.001 0.000 0.276 139 S C -0.348 174.377 174.600 0.209 0.000 1.254 139 S CA -0.639 57.659 58.200 0.164 0.000 1.053 139 S CB 1.549 64.860 63.200 0.186 0.000 0.958 139 S HN 0.374 nan 8.310 nan 0.000 0.491 140 V N 2.081 122.127 119.914 0.220 0.000 2.531 140 V HA 0.780 4.900 4.120 0.001 0.000 0.301 140 V C 0.144 176.337 176.094 0.165 0.000 1.034 140 V CA -0.746 61.674 62.300 0.200 0.000 0.865 140 V CB 1.393 33.335 31.823 0.199 0.000 0.995 140 V HN 1.195 nan 8.190 nan 0.000 0.424 141 A N 4.094 126.972 122.820 0.097 0.000 2.317 141 A HA 0.859 5.179 4.320 0.001 0.000 0.327 141 A C -0.124 177.460 177.584 0.000 0.000 1.178 141 A CA -0.575 51.499 52.037 0.061 0.000 0.817 141 A CB 1.511 20.531 19.000 0.034 0.000 1.189 141 A HN 1.380 nan 8.150 nan 0.000 0.489 142 V N 0.458 120.379 119.914 0.012 0.000 2.881 142 V HA 0.521 4.642 4.120 0.001 0.000 0.303 142 V C 1.457 177.526 176.094 -0.043 0.000 1.070 142 V CA 0.201 62.490 62.300 -0.018 0.000 1.074 142 V CB 0.245 32.070 31.823 0.003 0.000 1.012 142 V HN 1.521 nan 8.190 nan 0.000 0.482 143 A N 2.604 125.387 122.820 -0.061 0.000 1.940 143 A HA -0.221 4.099 4.320 0.001 0.000 0.221 143 A C 1.486 179.042 177.584 -0.046 0.000 1.190 143 A CA 2.261 54.259 52.037 -0.064 0.000 0.647 143 A CB -0.883 18.086 19.000 -0.051 0.000 0.821 143 A HN 1.224 nan 8.150 nan 0.000 0.457 144 D N -0.853 119.529 120.400 -0.030 0.000 2.615 144 D HA 0.513 5.153 4.640 0.001 0.000 0.236 144 D C 0.408 176.699 176.300 -0.015 0.000 1.233 144 D CA 0.299 54.283 54.000 -0.027 0.000 0.829 144 D CB -0.700 40.088 40.800 -0.021 0.000 1.024 144 D HN 0.436 nan 8.370 nan 0.000 0.490 145 A N 0.466 123.282 122.820 -0.007 0.000 2.387 145 A HA 0.065 4.386 4.320 0.001 0.000 0.251 145 A C 0.451 178.051 177.584 0.027 0.000 1.113 145 A CA -0.313 51.740 52.037 0.027 0.000 0.794 145 A CB -0.070 18.951 19.000 0.035 0.000 1.069 145 A HN 0.518 nan 8.150 nan 0.000 0.506 146 H N 0.678 119.738 119.070 -0.018 0.000 3.034 146 H HA 0.040 4.597 4.556 0.001 0.000 0.324 146 H C -1.610 173.691 175.328 -0.045 0.000 1.015 146 H CA -0.887 55.144 56.048 -0.028 0.000 1.429 146 H CB 0.802 30.550 29.762 -0.023 0.000 1.429 146 H HN 0.224 nan 8.280 nan 0.000 0.585 147 P HA -0.177 nan 4.420 nan 0.000 0.217 147 P C 1.700 178.980 177.300 -0.034 0.000 1.151 147 P CA 1.195 64.200 63.100 -0.159 0.000 0.849 147 P CB 0.181 31.739 31.700 -0.236 0.000 0.787 148 L N -2.174 119.126 121.223 0.128 0.000 2.291 148 L HA -0.094 4.247 4.340 0.001 0.000 0.214 148 L C 2.239 179.071 176.870 -0.063 0.000 1.120 148 L CA 0.597 55.470 54.840 0.054 0.000 0.799 148 L CB -0.575 41.541 42.059 0.096 0.000 0.925 148 L HN 0.009 nan 8.230 nan 0.000 0.446 149 L N -0.322 120.891 121.223 -0.016 0.000 2.209 149 L HA -0.050 4.291 4.340 0.001 0.000 0.207 149 L C 2.237 179.033 176.870 -0.123 0.000 1.094 149 L CA 1.286 56.062 54.840 -0.106 0.000 0.790 149 L CB -0.085 41.977 42.059 0.004 0.000 0.932 149 L HN 0.051 nan 8.230 nan 0.000 0.447 150 I N 0.535 121.062 120.570 -0.071 0.000 2.151 150 I HA -0.239 3.932 4.170 0.001 0.000 0.243 150 I C -0.447 175.614 176.117 -0.093 0.000 1.080 150 I CA 1.432 62.689 61.300 -0.071 0.000 1.339 150 I CB -1.413 36.548 38.000 -0.065 0.000 1.039 150 I HN 0.301 nan 8.210 nan 0.000 0.409 151 P HA -0.035 nan 4.420 nan 0.000 0.233 151 P C 1.163 178.378 177.300 -0.141 0.000 1.167 151 P CA 0.996 64.032 63.100 -0.108 0.000 0.770 151 P CB -0.043 31.595 31.700 -0.102 0.000 0.837 152 R N -0.261 120.088 120.500 -0.252 0.000 2.161 152 R HA 0.231 4.572 4.340 0.001 0.000 0.213 152 R C 1.095 177.330 176.300 -0.107 0.000 1.055 152 R CA 0.232 56.088 56.100 -0.408 0.000 0.996 152 R CB -0.387 29.228 30.300 -1.141 0.000 0.901 152 R HN 0.115 nan 8.270 nan 0.000 0.456 153 A N 1.435 124.256 122.820 0.002 0.000 2.386 153 A HA 0.045 4.365 4.320 0.001 0.000 0.248 153 A C 0.283 177.952 177.584 0.142 0.000 1.082 153 A CA -0.457 51.679 52.037 0.165 0.000 0.789 153 A CB 0.412 19.489 19.000 0.129 0.000 1.025 153 A HN 0.059 nan 8.150 nan 0.000 0.490 154 D N -0.775 119.736 120.400 0.184 0.000 2.117 154 D HA -0.073 4.568 4.640 0.001 0.000 0.197 154 D C -0.177 176.248 176.300 0.209 0.000 0.987 154 D CA 2.064 56.164 54.000 0.167 0.000 0.829 154 D CB -0.014 40.880 40.800 0.157 0.000 0.961 154 D HN 0.550 nan 8.370 nan 0.000 0.460 155 Y N 0.199 120.534 120.300 0.058 0.000 2.442 155 Y HA 0.385 4.936 4.550 0.001 0.000 0.344 155 Y C -1.214 174.706 175.900 0.033 0.000 0.976 155 Y CA -1.004 57.119 58.100 0.038 0.000 1.040 155 Y CB 1.618 40.096 38.460 0.031 0.000 1.228 155 Y HN -0.392 nan 8.280 nan 0.000 0.451 156 V N 5.362 124.908 119.914 -0.615 0.000 2.398 156 V HA 0.351 4.472 4.120 0.001 0.000 0.286 156 V C 0.110 175.649 176.094 -0.925 0.000 1.026 156 V CA -0.605 61.376 62.300 -0.531 0.000 0.868 156 V CB 1.461 33.113 31.823 -0.285 0.000 0.982 156 V HN 0.898 nan 8.190 nan 0.000 0.443 157 T N 2.487 116.724 114.554 -0.528 0.000 2.898 157 T HA 0.270 4.621 4.350 0.001 0.000 0.301 157 T C 0.966 175.530 174.700 -0.227 0.000 1.049 157 T CA -0.265 61.626 62.100 -0.348 0.000 1.095 157 T CB 1.120 69.921 68.868 -0.113 0.000 0.976 157 T HN 0.509 nan 8.240 nan 0.000 0.539 158 R N 0.570 120.995 120.500 -0.125 0.000 2.100 158 R HA 0.282 4.623 4.340 0.001 0.000 0.220 158 R C 0.614 176.906 176.300 -0.014 0.000 1.091 158 R CA 0.586 56.666 56.100 -0.033 0.000 0.986 158 R CB -0.166 30.182 30.300 0.079 0.000 0.888 158 R HN 0.615 nan 8.270 nan 0.000 0.444 159 I N 0.847 121.397 120.570 -0.033 0.000 2.472 159 I HA 0.288 4.458 4.170 0.001 0.000 0.290 159 I C 0.648 176.755 176.117 -0.017 0.000 1.016 159 I CA -1.266 60.032 61.300 -0.002 0.000 1.348 159 I CB 0.787 38.794 38.000 0.013 0.000 1.417 159 I HN 0.065 nan 8.210 nan 0.000 0.521 160 A N 4.197 127.017 122.820 0.000 0.000 2.296 160 A HA 0.580 4.900 4.320 0.001 0.000 0.264 160 A C 0.768 178.355 177.584 0.005 0.000 1.097 160 A CA -0.103 51.932 52.037 -0.002 0.000 0.811 160 A CB -0.106 18.895 19.000 0.001 0.000 1.072 160 A HN 0.902 nan 8.150 nan 0.000 0.495 161 G N -1.167 107.637 108.800 0.006 0.000 2.353 161 G HA2 0.485 4.445 3.960 0.001 0.000 0.239 161 G HA3 0.485 4.445 3.960 0.001 0.000 0.239 161 G C 1.243 176.153 174.900 0.016 0.000 1.295 161 G CA 0.525 45.633 45.100 0.013 0.000 0.884 161 G HN 2.303 nan 8.290 nan 0.000 0.537 162 G N 2.028 110.844 108.800 0.026 0.000 2.189 162 G HA2 -0.293 3.667 3.960 0.001 0.000 0.267 162 G HA3 -0.293 3.667 3.960 0.001 0.000 0.267 162 G C 1.405 176.330 174.900 0.041 0.000 0.975 162 G CA 0.730 45.849 45.100 0.030 0.000 0.644 162 G HN 0.689 nan 8.290 nan 0.000 0.537 163 R N -0.161 120.362 120.500 0.039 0.000 2.308 163 R HA 0.407 4.747 4.340 0.001 0.000 0.202 163 R C 1.760 178.095 176.300 0.058 0.000 0.898 163 R CA 1.111 57.238 56.100 0.045 0.000 1.046 163 R CB 0.334 30.656 30.300 0.036 0.000 1.026 163 R HN 1.368 nan 8.270 nan 0.000 0.512 164 G N -0.447 108.387 108.800 0.056 0.000 2.215 164 G HA2 -0.130 3.830 3.960 0.001 0.000 0.187 164 G HA3 -0.130 3.830 3.960 0.001 0.000 0.187 164 G C 0.802 175.715 174.900 0.023 0.000 1.039 164 G CA 0.119 45.259 45.100 0.067 0.000 0.771 164 G HN 0.272 nan 8.290 nan 0.000 0.507 165 A N -0.152 122.671 122.820 0.005 0.000 1.898 165 A HA 0.280 4.601 4.320 0.001 0.000 0.216 165 A C 2.507 180.079 177.584 -0.021 0.000 1.181 165 A CA 2.465 54.484 52.037 -0.030 0.000 0.620 165 A CB -0.365 18.629 19.000 -0.011 0.000 0.819 165 A HN 0.997 nan 8.150 nan 0.000 0.442 166 V N 0.134 120.056 119.914 0.014 0.000 2.358 166 V HA -0.228 3.893 4.120 0.001 0.000 0.246 166 V C 2.677 178.788 176.094 0.029 0.000 1.047 166 V CA 2.322 64.636 62.300 0.023 0.000 1.035 166 V CB -0.788 31.060 31.823 0.042 0.000 0.658 166 V HN 0.664 nan 8.190 nan 0.000 0.452 167 R N 0.950 121.482 120.500 0.052 0.000 2.091 167 R HA -0.218 4.123 4.340 0.001 0.000 0.238 167 R C 2.209 178.549 176.300 0.067 0.000 1.136 167 R CA 2.282 58.438 56.100 0.094 0.000 0.959 167 R CB -0.690 29.697 30.300 0.146 0.000 0.856 167 R HN 0.673 nan 8.270 nan 0.000 0.437 168 E N -0.618 119.534 120.200 -0.080 0.000 2.077 168 E HA -0.147 4.203 4.350 0.001 0.000 0.193 168 E C 1.658 178.170 176.600 -0.148 0.000 0.989 168 E CA 1.675 57.844 56.400 -0.384 0.000 0.800 168 E CB 0.059 29.305 29.700 -0.758 0.000 0.746 168 E HN 0.247 nan 8.360 nan 0.000 0.452 169 V N 0.531 120.411 119.914 -0.056 0.000 2.358 169 V HA -0.296 3.824 4.120 0.001 0.000 0.246 169 V C 2.584 178.675 176.094 -0.005 0.000 1.047 169 V CA 1.555 63.846 62.300 -0.016 0.000 1.035 169 V CB -0.513 31.321 31.823 0.019 0.000 0.658 169 V HN 0.536 nan 8.190 nan 0.000 0.452 170 C N 0.288 119.599 119.300 0.018 0.000 2.413 170 C HA -0.182 4.279 4.460 0.001 0.000 0.276 170 C C 2.552 177.570 174.990 0.047 0.000 1.236 170 C CA 0.965 60.001 59.018 0.030 0.000 1.735 170 C CB -1.105 26.660 27.740 0.042 0.000 2.031 170 C HN 0.585 nan 8.230 nan 0.000 0.474 171 D N 0.505 120.958 120.400 0.089 0.000 2.123 171 D HA -0.120 4.520 4.640 0.001 0.000 0.196 171 D C 1.890 178.239 176.300 0.081 0.000 0.992 171 D CA 0.978 55.056 54.000 0.131 0.000 0.833 171 D CB -0.512 40.456 40.800 0.280 0.000 0.954 171 D HN 0.362 nan 8.370 nan 0.000 0.455 172 L N 0.458 121.699 121.223 0.031 0.000 2.056 172 L HA -0.064 4.276 4.340 0.001 0.000 0.207 172 L C 2.157 179.005 176.870 -0.037 0.000 1.078 172 L CA 1.259 56.078 54.840 -0.036 0.000 0.749 172 L CB -0.415 41.548 42.059 -0.160 0.000 0.901 172 L HN 0.007 nan 8.230 nan 0.000 0.433 173 L N -1.329 119.879 121.223 -0.025 0.000 2.017 173 L HA -0.224 4.116 4.340 0.001 0.000 0.208 173 L C 2.494 179.361 176.870 -0.004 0.000 1.073 173 L CA 1.299 56.129 54.840 -0.016 0.000 0.745 173 L CB -0.729 41.325 42.059 -0.009 0.000 0.894 173 L HN 0.272 nan 8.230 nan 0.000 0.432 174 L N -0.631 120.597 121.223 0.008 0.000 2.141 174 L HA -0.201 4.140 4.340 0.001 0.000 0.209 174 L C 2.547 179.426 176.870 0.014 0.000 1.094 174 L CA 0.568 55.416 54.840 0.013 0.000 0.763 174 L CB -0.388 41.684 42.059 0.022 0.000 0.908 174 L HN 0.240 nan 8.230 nan 0.000 0.437 175 L N 0.350 121.584 121.223 0.018 0.000 2.027 175 L HA -0.104 4.236 4.340 0.001 0.000 0.206 175 L C 2.628 179.500 176.870 0.004 0.000 1.074 175 L CA 1.997 56.847 54.840 0.016 0.000 0.745 175 L CB -0.676 41.398 42.059 0.023 0.000 0.898 175 L HN 0.125 nan 8.230 nan 0.000 0.433 176 A N -1.312 121.504 122.820 -0.006 0.000 2.019 176 A HA -0.211 4.110 4.320 0.001 0.000 0.219 176 A C 2.084 179.665 177.584 -0.005 0.000 1.164 176 A CA 1.730 53.760 52.037 -0.011 0.000 0.644 176 A CB -0.473 18.514 19.000 -0.023 0.000 0.805 176 A HN 0.703 nan 8.150 nan 0.000 0.449 177 Q N -1.762 118.036 119.800 -0.002 0.000 2.319 177 Q HA 0.304 4.644 4.340 0.001 0.000 0.202 177 Q C 0.905 176.906 176.000 0.001 0.000 0.896 177 Q CA 0.252 56.054 55.803 -0.001 0.000 0.942 177 Q CB 0.375 29.112 28.738 -0.002 0.000 1.083 177 Q HN 0.806 nan 8.270 nan 0.000 0.510 178 G N 1.790 110.592 108.800 0.004 0.000 2.176 178 G HA2 -0.321 3.640 3.960 0.001 0.000 0.252 178 G HA3 -0.321 3.640 3.960 0.001 0.000 0.252 178 G C 0.554 175.458 174.900 0.007 0.000 1.024 178 G CA 0.705 45.809 45.100 0.005 0.000 0.755 178 G HN 0.322 nan 8.290 nan 0.000 0.507 179 K N -1.165 119.239 120.400 0.008 0.000 2.360 179 K HA 0.360 4.680 4.320 0.001 0.000 0.196 179 K C 2.217 178.826 176.600 0.014 0.000 1.049 179 K CA 0.114 56.405 56.287 0.007 0.000 1.049 179 K CB 0.201 32.703 32.500 0.002 0.000 0.881 179 K HN 0.240 nan 8.250 nan 0.000 0.542 180 L N 2.138 123.374 121.223 0.021 0.000 2.012 180 L HA -0.213 4.127 4.340 0.001 0.000 0.210 180 L C 1.302 178.195 176.870 0.038 0.000 1.073 180 L CA 2.033 56.893 54.840 0.035 0.000 0.748 180 L CB -0.302 41.781 42.059 0.040 0.000 0.891 180 L HN 0.114 nan 8.230 nan 0.000 0.431 181 D N -0.633 119.783 120.400 0.028 0.000 2.104 181 D HA -0.199 4.442 4.640 0.001 0.000 0.194 181 D C 2.130 178.447 176.300 0.028 0.000 0.994 181 D CA 1.335 55.352 54.000 0.027 0.000 0.830 181 D CB -0.055 40.756 40.800 0.019 0.000 0.959 181 D HN 0.466 nan 8.370 nan 0.000 0.452 182 E N 0.316 120.528 120.200 0.020 0.000 2.230 182 E HA 0.073 4.423 4.350 0.001 0.000 0.192 182 E C 0.425 177.032 176.600 0.011 0.000 0.987 182 E CA -0.079 56.329 56.400 0.015 0.000 0.841 182 E CB 0.233 29.938 29.700 0.007 0.000 0.783 182 E HN 0.087 nan 8.360 nan 0.000 0.481 183 A N 1.588 124.413 122.820 0.008 0.000 2.555 183 A HA 0.042 4.362 4.320 0.001 0.000 0.233 183 A C -0.042 177.527 177.584 -0.025 0.000 1.060 183 A CA 0.718 52.745 52.037 -0.016 0.000 0.759 183 A CB 0.221 19.210 19.000 -0.018 0.000 0.995 183 A HN 0.047 nan 8.150 nan 0.000 0.506 184 K N 0.439 120.787 120.400 -0.086 0.000 2.426 184 K HA 0.641 4.962 4.320 0.001 0.000 0.251 184 K C 0.051 176.460 176.600 -0.319 0.000 0.941 184 K CA -0.230 55.982 56.287 -0.124 0.000 0.808 184 K CB 2.620 35.093 32.500 -0.045 0.000 1.265 184 K HN 0.919 nan 8.250 nan 0.000 0.432 185 G N 0.000 108.460 108.800 -0.566 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 185 G CA 0.000 44.686 45.100 -0.690 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925