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 1ww1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIIGFSKAL FSTWIYYSPE RILFDAGEGV STTLGSKVYA FKYVFLTHGH DATA SEQUENCE VDHIAGLWGV VNIRNNGMGD REKPLDVFYP EGNRAVEEYT EFIKRANPDL DATA SEQUENCE RFSFNVHPLK EGERVFLRNA GGFKRYVQPF RTXXXXXXVS FGYHIFEVRR DATA SEQUENCE KXXXXXXXXX XXXXXXXXXX XXXXXVTEEY HKKVLTISGD SLALDPEEIR DATA SEQUENCE GTELLIHECT XXXXXXXXXX XXAAIDEVME SVKAAGVKKV ILYHISTRYI DATA SEQUENCE RQLKSVIKKY REEMPDVEIL YMDPRKVFEM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 N N 0.455 119.061 118.700 -0.156 0.000 2.635 2 N HA 0.586 5.326 4.740 0.001 0.000 0.260 2 N C -2.023 173.413 175.510 -0.124 0.000 1.078 2 N CA -0.030 52.948 53.050 -0.120 0.000 1.012 2 N CB 2.057 40.474 38.487 -0.116 0.000 1.677 2 N HN 0.129 nan 8.380 nan 0.000 0.514 3 I N 3.834 124.393 120.570 -0.018 0.000 2.607 3 I HA 0.490 4.660 4.170 0.001 0.000 0.290 3 I C -0.695 175.496 176.117 0.123 0.000 1.129 3 I CA -0.591 60.762 61.300 0.089 0.000 1.042 3 I CB 2.407 40.539 38.000 0.220 0.000 1.242 3 I HN 0.361 nan 8.210 nan 0.000 0.421 4 I N 4.665 125.392 120.570 0.261 0.000 2.478 4 I HA 0.716 4.886 4.170 0.001 0.000 0.287 4 I C 0.089 176.389 176.117 0.304 0.000 1.042 4 I CA -0.323 61.152 61.300 0.291 0.000 1.067 4 I CB 2.072 40.320 38.000 0.414 0.000 1.233 4 I HN 0.709 nan 8.210 nan 0.000 0.431 5 G N 4.795 113.621 108.800 0.042 0.000 2.687 5 G HA2 0.767 4.727 3.960 0.001 0.000 0.291 5 G HA3 0.767 4.727 3.960 0.001 0.000 0.291 5 G C -2.190 172.297 174.900 -0.688 0.000 1.420 5 G CA -0.523 44.298 45.100 -0.464 0.000 0.796 5 G HN 0.386 nan 8.290 nan 0.000 0.485 6 F N 0.112 119.367 119.950 -1.159 0.000 2.622 6 F HA 0.700 5.227 4.527 0.000 0.000 0.318 6 F C -0.832 174.704 175.800 -0.439 0.000 1.135 6 F CA -0.619 56.949 58.000 -0.720 0.000 1.015 6 F CB 2.274 40.850 39.000 -0.707 0.000 1.275 6 F HN 0.632 nan 8.300 nan 0.000 0.457 7 S N 5.779 120.868 115.700 -1.019 0.000 2.614 7 S HA 0.527 4.998 4.470 0.001 0.000 0.275 7 S C -1.773 172.486 174.600 -0.568 0.000 1.161 7 S CA -0.635 57.280 58.200 -0.475 0.000 0.969 7 S CB 1.119 64.295 63.200 -0.040 0.000 1.059 7 S HN 0.786 nan 8.310 nan 0.000 0.482 8 K N 3.762 124.024 120.400 -0.231 0.000 2.668 8 K HA 0.591 4.911 4.320 0.001 0.000 0.246 8 K C -0.274 176.332 176.600 0.011 0.000 0.976 8 K CA -0.579 55.641 56.287 -0.112 0.000 0.902 8 K CB 1.151 33.684 32.500 0.054 0.000 1.172 8 K HN 0.809 nan 8.250 nan 0.000 0.452 9 A N 4.382 127.060 122.820 -0.235 0.000 2.592 9 A HA 0.029 4.349 4.320 0.001 0.000 0.250 9 A C 1.090 178.682 177.584 0.012 0.000 1.017 9 A CA 1.015 52.815 52.037 -0.395 0.000 0.794 9 A CB -0.660 18.014 19.000 -0.545 0.000 0.917 9 A HN 1.118 nan 8.150 nan 0.000 0.515 10 L N -0.510 120.739 121.223 0.044 0.000 4.029 10 L HA -0.344 3.996 4.340 0.001 0.000 0.394 10 L C 1.336 178.070 176.870 -0.226 0.000 0.733 10 L CA 1.648 56.441 54.840 -0.078 0.000 2.638 10 L CB -1.861 40.080 42.059 -0.197 0.000 1.037 10 L HN 0.702 nan 8.230 nan 0.000 0.655 11 F N -0.315 119.655 119.950 0.033 0.000 2.298 11 F HA 0.347 4.875 4.527 0.001 0.000 0.282 11 F C 1.377 177.243 175.800 0.110 0.000 1.045 11 F CA 1.253 59.295 58.000 0.070 0.000 1.280 11 F CB 0.310 39.371 39.000 0.102 0.000 1.114 11 F HN 0.074 nan 8.300 nan 0.000 0.546 12 S N -1.175 114.756 115.700 0.386 0.000 2.542 12 S HA 0.593 5.063 4.470 0.001 0.000 0.276 12 S C -1.188 173.640 174.600 0.381 0.000 1.148 12 S CA -0.420 58.002 58.200 0.370 0.000 0.886 12 S CB 1.369 64.845 63.200 0.459 0.000 1.109 12 S HN 0.018 nan 8.310 nan 0.000 0.458 13 T N 5.623 120.363 114.554 0.310 0.000 3.071 13 T HA 0.683 5.034 4.350 0.001 0.000 0.311 13 T C -1.647 173.304 174.700 0.419 0.000 1.042 13 T CA -0.633 61.632 62.100 0.275 0.000 1.028 13 T CB 0.755 69.780 68.868 0.261 0.000 1.068 13 T HN 0.700 nan 8.240 nan 0.000 0.451 14 W N 3.248 124.712 121.300 0.273 0.000 3.573 14 W HA 0.714 5.374 4.660 0.000 0.000 0.306 14 W C -2.483 174.170 176.519 0.224 0.000 1.227 14 W CA -1.381 56.110 57.345 0.242 0.000 1.212 14 W CB 0.348 29.940 29.460 0.220 0.000 1.331 14 W HN 0.467 nan 8.180 nan 0.000 0.524 15 I N 3.939 124.776 120.570 0.444 0.000 2.468 15 I HA 0.197 4.367 4.170 0.001 0.000 0.285 15 I C -1.429 175.011 176.117 0.538 0.000 1.039 15 I CA -0.922 60.578 61.300 0.333 0.000 1.074 15 I CB 2.013 40.080 38.000 0.112 0.000 1.228 15 I HN 0.339 nan 8.210 nan 0.000 0.436 16 Y N 7.395 127.948 120.300 0.421 0.000 2.335 16 Y HA 0.335 4.885 4.550 0.001 0.000 0.339 16 Y C -1.217 174.885 175.900 0.337 0.000 0.987 16 Y CA -1.154 57.143 58.100 0.329 0.000 1.140 16 Y CB 0.780 39.468 38.460 0.380 0.000 1.173 16 Y HN 0.451 nan 8.280 nan 0.000 0.486 17 Y N 5.368 125.569 120.300 -0.165 0.000 2.595 17 Y HA 0.243 4.793 4.550 0.000 0.000 0.336 17 Y C 1.317 176.868 175.900 -0.580 0.000 0.996 17 Y CA -0.028 57.944 58.100 -0.214 0.000 1.260 17 Y CB 1.005 39.511 38.460 0.075 0.000 1.108 17 Y HN 0.786 nan 8.280 nan 0.000 0.509 18 S N 5.400 120.536 115.700 -0.940 0.000 2.370 18 S HA -0.093 4.377 4.470 0.001 0.000 0.226 18 S C -0.647 173.658 174.600 -0.490 0.000 1.033 18 S CA 1.682 59.421 58.200 -0.769 0.000 1.011 18 S CB -0.566 62.391 63.200 -0.407 0.000 0.852 18 S HN 0.680 nan 8.310 nan 0.000 0.457 19 P HA -0.105 nan 4.420 nan 0.000 0.217 19 P C 0.779 177.971 177.300 -0.181 0.000 1.158 19 P CA 1.278 64.101 63.100 -0.461 0.000 0.887 19 P CB 0.014 31.286 31.700 -0.712 0.000 0.792 20 E N -1.644 118.508 120.200 -0.079 0.000 2.499 20 E HA 0.119 4.469 4.350 0.001 0.000 0.199 20 E C -0.087 176.613 176.600 0.167 0.000 1.016 20 E CA -0.179 56.283 56.400 0.102 0.000 0.933 20 E CB 0.055 29.861 29.700 0.178 0.000 1.050 20 E HN -0.005 nan 8.360 nan 0.000 0.462 21 R N 0.024 120.593 120.500 0.115 0.000 3.333 21 R HA -0.185 4.155 4.340 0.001 0.000 0.256 21 R C -0.216 176.313 176.300 0.381 0.000 1.010 21 R CA 0.559 56.838 56.100 0.299 0.000 0.680 21 R CB -2.937 27.542 30.300 0.298 0.000 1.102 21 R HN 0.275 nan 8.270 nan 0.000 0.440 22 I N 0.690 121.410 120.570 0.250 0.000 2.433 22 I HA 0.298 4.469 4.170 0.001 0.000 0.292 22 I C 0.101 176.228 176.117 0.017 0.000 1.001 22 I CA -1.307 60.058 61.300 0.108 0.000 1.119 22 I CB 1.853 39.776 38.000 -0.130 0.000 1.289 22 I HN -0.067 nan 8.210 nan 0.000 0.438 23 L N 7.027 128.131 121.223 -0.199 0.000 2.272 23 L HA 0.520 4.860 4.340 0.001 0.000 0.289 23 L C -1.380 175.387 176.870 -0.171 0.000 1.032 23 L CA 0.217 54.940 54.840 -0.196 0.000 0.810 23 L CB 0.605 42.290 42.059 -0.624 0.000 1.205 23 L HN 0.262 nan 8.230 nan 0.000 0.422 24 F N 4.351 124.396 119.950 0.157 0.000 2.391 24 F HA 0.434 4.961 4.527 0.000 0.000 0.359 24 F C 0.220 176.147 175.800 0.212 0.000 1.122 24 F CA -0.253 57.830 58.000 0.137 0.000 1.120 24 F CB 0.685 39.716 39.000 0.051 0.000 1.142 24 F HN 0.580 nan 8.300 nan 0.000 0.483 25 D N 1.800 122.433 120.400 0.388 0.000 10.944 25 D HA -0.128 4.512 4.640 0.001 0.000 0.358 25 D C -0.594 175.926 176.300 0.367 0.000 3.120 25 D CA 0.928 55.169 54.000 0.402 0.000 2.629 25 D CB -0.040 41.069 40.800 0.515 0.000 1.169 25 D HN 0.704 nan 8.370 nan 0.000 0.937 26 A N 1.183 124.205 122.820 0.336 0.000 3.370 26 A HA 0.649 4.970 4.320 0.001 0.000 0.295 26 A C 0.633 178.368 177.584 0.253 0.000 1.030 26 A CA 0.319 52.513 52.037 0.260 0.000 0.883 26 A CB 0.386 19.474 19.000 0.148 0.000 1.191 26 A HN 0.665 nan 8.150 nan 0.000 0.507 27 G N 0.535 109.554 108.800 0.364 0.000 2.667 27 G HA2 0.415 4.376 3.960 0.001 0.000 0.250 27 G HA3 0.415 4.376 3.960 0.001 0.000 0.250 27 G C 0.236 175.276 174.900 0.234 0.000 1.212 27 G CA -0.077 45.204 45.100 0.302 0.000 0.874 27 G HN 0.861 nan 8.290 nan 0.000 0.561 28 E N -1.042 119.260 120.200 0.170 0.000 2.436 28 E HA 0.342 4.692 4.350 0.001 0.000 0.262 28 E C 1.130 177.762 176.600 0.054 0.000 1.063 28 E CA 0.068 56.520 56.400 0.086 0.000 0.944 28 E CB 0.310 30.054 29.700 0.075 0.000 0.950 28 E HN 1.368 nan 8.360 nan 0.000 0.444 29 G N 1.230 109.996 108.800 -0.056 0.000 2.253 29 G HA2 -0.387 3.574 3.960 0.001 0.000 0.251 29 G HA3 -0.387 3.574 3.960 0.001 0.000 0.251 29 G C 0.771 175.514 174.900 -0.262 0.000 0.998 29 G CA 0.311 45.348 45.100 -0.105 0.000 0.621 29 G HN 0.750 nan 8.290 nan 0.000 0.524 30 V N 2.077 121.648 119.914 -0.573 0.000 2.252 30 V HA -0.181 3.940 4.120 0.001 0.000 0.249 30 V C 3.014 178.699 176.094 -0.681 0.000 1.056 30 V CA 3.939 65.504 62.300 -1.225 0.000 1.022 30 V CB -0.539 30.497 31.823 -1.312 0.000 0.641 30 V HN 1.358 nan 8.190 nan 0.000 0.445 31 S N -1.581 113.867 115.700 -0.420 0.000 2.402 31 S HA -0.196 4.274 4.470 0.001 0.000 0.229 31 S C 1.915 176.343 174.600 -0.287 0.000 1.021 31 S CA 1.912 59.909 58.200 -0.338 0.000 0.974 31 S CB -0.913 62.125 63.200 -0.269 0.000 0.800 31 S HN 0.666 nan 8.310 nan 0.000 0.484 32 T N 2.061 116.473 114.554 -0.237 0.000 2.777 32 T HA -0.041 4.309 4.350 0.001 0.000 0.266 32 T C 1.964 176.578 174.700 -0.144 0.000 1.040 32 T CA 1.879 63.875 62.100 -0.173 0.000 1.141 32 T CB -0.842 67.945 68.868 -0.135 0.000 0.868 32 T HN 0.568 nan 8.240 nan 0.000 0.444 33 T N 2.268 116.740 114.554 -0.136 0.000 2.777 33 T HA 0.100 4.450 4.350 0.001 0.000 0.266 33 T C 1.833 176.500 174.700 -0.054 0.000 1.040 33 T CA 0.841 62.923 62.100 -0.030 0.000 1.141 33 T CB -0.274 68.693 68.868 0.164 0.000 0.868 33 T HN 0.257 nan 8.240 nan 0.000 0.444 34 L N 0.326 121.446 121.223 -0.171 0.000 2.492 34 L HA 0.222 4.563 4.340 0.001 0.000 0.223 34 L C 1.952 178.679 176.870 -0.239 0.000 1.132 34 L CA 0.131 54.866 54.840 -0.174 0.000 0.850 34 L CB -1.236 40.669 42.059 -0.258 0.000 0.966 34 L HN 0.448 nan 8.230 nan 0.000 0.454 35 G N 1.301 109.943 108.800 -0.262 0.000 2.602 35 G HA2 -0.456 3.504 3.960 0.001 0.000 0.306 35 G HA3 -0.456 3.504 3.960 0.001 0.000 0.306 35 G C 1.035 175.654 174.900 -0.468 0.000 1.301 35 G CA 0.924 45.848 45.100 -0.294 0.000 0.974 35 G HN 0.436 nan 8.290 nan 0.000 0.547 36 S N -0.068 115.354 115.700 -0.464 0.000 2.462 36 S HA -0.144 4.326 4.470 0.001 0.000 0.243 36 S C 1.924 176.130 174.600 -0.657 0.000 1.003 36 S CA 2.086 59.846 58.200 -0.733 0.000 0.970 36 S CB -0.271 62.763 63.200 -0.276 0.000 0.762 36 S HN 0.764 nan 8.310 nan 0.000 0.510 37 K N 1.008 121.140 120.400 -0.446 0.000 2.211 37 K HA -0.066 4.254 4.320 0.001 0.000 0.204 37 K C 2.111 178.254 176.600 -0.763 0.000 1.047 37 K CA 1.416 57.468 56.287 -0.391 0.000 0.935 37 K CB -0.722 31.642 32.500 -0.226 0.000 0.728 37 K HN 0.606 nan 8.250 nan 0.000 0.452 38 V N -1.763 117.522 119.914 -1.048 0.000 2.688 38 V HA -0.258 3.862 4.120 0.001 0.000 0.256 38 V C 1.689 177.189 176.094 -0.990 0.000 1.084 38 V CA 1.328 62.683 62.300 -1.575 0.000 1.103 38 V CB -1.271 29.947 31.823 -1.008 0.000 0.688 38 V HN 0.260 nan 8.190 nan 0.000 0.480 39 Y N 1.177 121.176 120.300 -0.502 0.000 2.352 39 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 39 Y C 2.749 178.530 175.900 -0.199 0.000 1.136 39 Y CA 0.683 58.616 58.100 -0.278 0.000 1.227 39 Y CB -0.291 38.063 38.460 -0.177 0.000 0.991 39 Y HN 0.361 nan 8.280 nan 0.000 0.545 40 A N 0.366 123.140 122.820 -0.077 0.000 2.066 40 A HA -0.005 4.315 4.320 0.001 0.000 0.218 40 A C 0.618 178.336 177.584 0.224 0.000 1.157 40 A CA -0.144 51.940 52.037 0.077 0.000 0.670 40 A CB -1.076 18.009 19.000 0.142 0.000 0.804 40 A HN 0.347 nan 8.150 nan 0.000 0.453 41 F N 0.255 120.204 119.950 -0.002 0.000 2.629 41 F HA -0.028 4.499 4.527 0.000 0.000 0.377 41 F C 1.450 177.242 175.800 -0.014 0.000 1.101 41 F CA 0.092 58.102 58.000 0.017 0.000 1.301 41 F CB 0.570 39.530 39.000 -0.067 0.000 1.062 41 F HN 0.157 nan 8.300 nan 0.000 0.583 42 K N 2.324 122.816 120.400 0.153 0.000 2.424 42 K HA 0.142 4.462 4.320 0.001 0.000 0.198 42 K C -0.943 175.341 176.600 -0.528 0.000 1.190 42 K CA 0.324 56.469 56.287 -0.236 0.000 0.935 42 K CB 0.649 32.959 32.500 -0.317 0.000 1.087 42 K HN 0.428 nan 8.250 nan 0.000 0.524 43 Y N -0.666 119.722 120.300 0.146 0.000 2.581 43 Y HA 0.487 5.037 4.550 0.000 0.000 0.345 43 Y C -0.681 175.218 175.900 -0.002 0.000 1.036 43 Y CA -1.290 56.881 58.100 0.118 0.000 1.042 43 Y CB 1.919 40.545 38.460 0.277 0.000 1.289 43 Y HN -0.433 nan 8.280 nan 0.000 0.471 44 V N 2.514 122.482 119.914 0.089 0.000 2.569 44 V HA 0.410 4.531 4.120 0.001 0.000 0.301 44 V C -1.462 174.591 176.094 -0.069 0.000 1.044 44 V CA -0.928 61.360 62.300 -0.020 0.000 0.874 44 V CB 1.357 33.158 31.823 -0.037 0.000 1.002 44 V HN 0.523 nan 8.190 nan 0.000 0.424 45 F N 5.020 124.879 119.950 -0.152 0.000 2.426 45 F HA 0.624 5.152 4.527 0.001 0.000 0.348 45 F C 0.045 175.882 175.800 0.062 0.000 1.124 45 F CA -0.625 57.294 58.000 -0.135 0.000 1.008 45 F CB 1.629 40.172 39.000 -0.761 0.000 1.139 45 F HN 0.201 nan 8.300 nan 0.000 0.452 46 L N 3.288 124.745 121.223 0.390 0.000 2.275 46 L HA 0.309 4.649 4.340 0.001 0.000 0.288 46 L C 1.309 178.504 176.870 0.543 0.000 1.046 46 L CA -0.366 54.721 54.840 0.412 0.000 0.805 46 L CB 1.712 43.967 42.059 0.327 0.000 1.193 46 L HN 0.807 nan 8.230 nan 0.000 0.426 47 T N -1.743 113.079 114.554 0.446 0.000 2.896 47 T HA -0.040 4.310 4.350 0.001 0.000 0.263 47 T C 0.785 175.539 174.700 0.090 0.000 1.050 47 T CA 0.848 63.134 62.100 0.309 0.000 1.140 47 T CB 0.008 68.962 68.868 0.143 0.000 0.877 47 T HN 0.685 nan 8.240 nan 0.000 0.457 48 H N -1.580 117.427 119.070 -0.106 0.000 3.742 48 H HA 0.555 5.111 4.556 0.001 0.000 0.342 48 H C 0.303 175.591 175.328 -0.066 0.000 1.682 48 H CA -0.570 55.359 56.048 -0.198 0.000 1.177 48 H CB 1.380 30.891 29.762 -0.417 0.000 1.602 48 H HN 0.166 nan 8.280 nan 0.000 0.699 49 G N -0.753 107.867 108.800 -0.301 0.000 4.008 49 G HA2 0.140 4.100 3.960 0.001 0.000 0.278 49 G HA3 0.140 4.100 3.960 0.001 0.000 0.278 49 G C -0.636 174.154 174.900 -0.183 0.000 1.021 49 G CA -0.162 44.831 45.100 -0.178 0.000 0.833 49 G HN 0.529 nan 8.290 nan 0.000 0.454 50 H N -0.241 118.652 119.070 -0.294 0.000 2.745 50 H HA 0.136 4.692 4.556 0.000 0.000 0.373 50 H C 1.740 177.043 175.328 -0.042 0.000 1.226 50 H CA -0.471 55.493 56.048 -0.139 0.000 1.435 50 H CB 2.007 31.753 29.762 -0.027 0.000 1.461 50 H HN -0.100 nan 8.280 nan 0.000 0.616 51 V N 0.967 120.903 119.914 0.037 0.000 2.250 51 V HA -0.340 3.781 4.120 0.001 0.000 0.250 51 V C 1.930 178.022 176.094 -0.004 0.000 1.060 51 V CA 2.251 64.517 62.300 -0.056 0.000 1.030 51 V CB -0.488 31.275 31.823 -0.100 0.000 0.643 51 V HN 0.912 nan 8.190 nan 0.000 0.445 52 D N -1.229 119.171 120.400 0.001 0.000 2.392 52 D HA -0.188 4.453 4.640 0.001 0.000 0.228 52 D C 1.473 177.710 176.300 -0.104 0.000 1.003 52 D CA 1.009 54.990 54.000 -0.031 0.000 0.917 52 D CB -0.453 40.310 40.800 -0.063 0.000 0.890 52 D HN 0.603 nan 8.370 nan 0.000 0.532 53 H N -0.304 118.870 119.070 0.174 0.000 2.827 53 H HA 0.256 4.813 4.556 0.000 0.000 0.269 53 H C 1.698 177.134 175.328 0.180 0.000 1.031 53 H CA 0.376 56.547 56.048 0.206 0.000 1.202 53 H CB 1.431 31.306 29.762 0.189 0.000 1.511 53 H HN 0.380 nan 8.280 nan 0.000 0.517 54 I N -3.934 116.756 120.570 0.200 0.000 4.983 54 I HA 0.389 4.560 4.170 0.001 0.000 0.346 54 I C 1.720 177.943 176.117 0.176 0.000 1.261 54 I CA 0.167 61.575 61.300 0.180 0.000 1.406 54 I CB 0.106 38.195 38.000 0.149 0.000 1.529 54 I HN -0.127 nan 8.210 nan 0.000 0.524 55 A N 1.898 124.749 122.820 0.051 0.000 2.186 55 A HA 0.043 4.363 4.320 0.001 0.000 0.219 55 A C 2.069 179.811 177.584 0.263 0.000 1.159 55 A CA 1.797 53.879 52.037 0.076 0.000 0.680 55 A CB -1.191 17.807 19.000 -0.003 0.000 0.787 55 A HN 0.635 nan 8.150 nan 0.000 0.467 56 G N -1.173 107.740 108.800 0.188 0.000 2.880 56 G HA2 0.169 4.130 3.960 0.001 0.000 0.209 56 G HA3 0.169 4.130 3.960 0.001 0.000 0.209 56 G C 1.197 176.154 174.900 0.096 0.000 1.157 56 G CA 0.592 45.754 45.100 0.103 0.000 0.779 56 G HN 0.396 nan 8.290 nan 0.000 0.539 57 L N 0.111 121.441 121.223 0.178 0.000 2.012 57 L HA 0.011 4.352 4.340 0.001 0.000 0.210 57 L C 2.337 179.203 176.870 -0.008 0.000 1.073 57 L CA 1.498 56.369 54.840 0.052 0.000 0.748 57 L CB -0.588 41.506 42.059 0.059 0.000 0.891 57 L HN 0.386 nan 8.230 nan 0.000 0.431 58 W N 0.674 121.884 121.300 -0.151 0.000 2.321 58 W HA -0.150 4.511 4.660 0.001 0.000 0.306 58 W C 2.271 178.693 176.519 -0.162 0.000 1.217 58 W CA 2.039 59.250 57.345 -0.223 0.000 1.257 58 W CB -1.124 28.274 29.460 -0.103 0.000 1.145 58 W HN 0.272 nan 8.180 nan 0.000 0.509 59 G N -0.115 108.660 108.800 -0.042 0.000 2.402 59 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 59 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 59 G C 1.587 176.398 174.900 -0.149 0.000 1.162 59 G CA 1.547 46.539 45.100 -0.180 0.000 0.777 59 G HN 0.167 nan 8.290 nan 0.000 0.539 60 V N 0.636 120.477 119.914 -0.121 0.000 2.255 60 V HA -0.189 3.931 4.120 0.001 0.000 0.247 60 V C 2.992 179.009 176.094 -0.128 0.000 1.051 60 V CA 1.649 63.872 62.300 -0.128 0.000 1.018 60 V CB -0.601 31.199 31.823 -0.038 0.000 0.641 60 V HN 0.225 nan 8.190 nan 0.000 0.445 61 V N 0.861 120.678 119.914 -0.161 0.000 2.626 61 V HA -0.218 3.902 4.120 0.001 0.000 0.252 61 V C 2.280 178.345 176.094 -0.049 0.000 1.067 61 V CA 2.143 64.337 62.300 -0.177 0.000 1.081 61 V CB -0.816 30.698 31.823 -0.514 0.000 0.686 61 V HN 0.688 nan 8.190 nan 0.000 0.468 62 N N 0.235 118.917 118.700 -0.031 0.000 2.251 62 N HA -0.101 4.639 4.740 0.001 0.000 0.181 62 N C 1.859 177.350 175.510 -0.030 0.000 1.019 62 N CA 1.011 54.057 53.050 -0.007 0.000 0.862 62 N CB 0.090 38.544 38.487 -0.054 0.000 0.992 62 N HN 0.277 nan 8.380 nan 0.000 0.429 63 I N 2.029 122.554 120.570 -0.075 0.000 2.208 63 I HA -0.202 3.968 4.170 0.001 0.000 0.245 63 I C 2.402 178.558 176.117 0.066 0.000 1.097 63 I CA 1.017 62.280 61.300 -0.062 0.000 1.363 63 I CB -0.928 36.965 38.000 -0.178 0.000 1.051 63 I HN 0.202 nan 8.210 nan 0.000 0.413 64 R N 0.488 121.020 120.500 0.054 0.000 2.062 64 R HA -0.158 4.182 4.340 0.001 0.000 0.231 64 R C 2.127 178.483 176.300 0.094 0.000 1.136 64 R CA 1.505 57.706 56.100 0.168 0.000 0.948 64 R CB -0.555 29.792 30.300 0.077 0.000 0.845 64 R HN 0.415 nan 8.270 nan 0.000 0.430 65 N N 1.016 119.748 118.700 0.054 0.000 2.272 65 N HA -0.205 4.535 4.740 0.001 0.000 0.185 65 N C 1.373 176.894 175.510 0.018 0.000 1.014 65 N CA 1.414 54.487 53.050 0.038 0.000 0.870 65 N CB -0.057 38.463 38.487 0.055 0.000 0.975 65 N HN 0.194 nan 8.380 nan 0.000 0.433 66 N N -0.495 118.223 118.700 0.029 0.000 2.290 66 N HA -0.002 4.738 4.740 0.001 0.000 0.179 66 N C 1.494 177.001 175.510 -0.004 0.000 1.016 66 N CA 1.353 54.411 53.050 0.014 0.000 0.871 66 N CB -0.284 38.213 38.487 0.016 0.000 0.987 66 N HN 0.194 nan 8.380 nan 0.000 0.431 67 G N -1.012 107.798 108.800 0.017 0.000 3.126 67 G HA2 0.256 4.216 3.960 0.001 0.000 0.224 67 G HA3 0.256 4.216 3.960 0.001 0.000 0.224 67 G C 0.001 174.610 174.900 -0.486 0.000 1.142 67 G CA -0.302 44.710 45.100 -0.147 0.000 0.759 67 G HN 0.149 nan 8.290 nan 0.000 0.550 68 M N 1.259 120.666 119.600 -0.321 0.000 2.294 68 M HA 0.449 4.930 4.480 0.001 0.000 0.335 68 M C 1.162 177.367 176.300 -0.158 0.000 1.079 68 M CA -0.682 54.436 55.300 -0.304 0.000 0.982 68 M CB 2.126 34.600 32.600 -0.209 0.000 1.651 68 M HN 0.090 nan 8.290 nan 0.000 0.437 69 G N 1.881 110.594 108.800 -0.145 0.000 2.332 69 G HA2 -0.066 3.894 3.960 0.001 0.000 0.311 69 G HA3 -0.066 3.894 3.960 0.001 0.000 0.311 69 G C -0.037 174.827 174.900 -0.060 0.000 1.392 69 G CA 0.218 45.263 45.100 -0.092 0.000 1.110 69 G HN 0.806 nan 8.290 nan 0.000 0.594 70 D N -0.306 120.065 120.400 -0.049 0.000 2.087 70 D HA -0.060 4.580 4.640 0.001 0.000 0.201 70 D C 2.501 178.780 176.300 -0.034 0.000 0.980 70 D CA 1.326 55.303 54.000 -0.038 0.000 0.849 70 D CB -0.195 40.583 40.800 -0.037 0.000 1.001 70 D HN 0.514 nan 8.370 nan 0.000 0.452 71 R N 1.705 122.185 120.500 -0.035 0.000 2.417 71 R HA -0.103 4.237 4.340 0.001 0.000 0.220 71 R C 0.322 176.607 176.300 -0.024 0.000 1.128 71 R CA 0.417 56.499 56.100 -0.029 0.000 1.048 71 R CB -0.740 29.544 30.300 -0.027 0.000 0.835 71 R HN 0.243 nan 8.270 nan 0.000 0.483 72 E N 2.612 122.794 120.200 -0.030 0.000 3.225 72 E HA -0.180 4.170 4.350 0.001 0.000 0.289 72 E C -0.893 175.703 176.600 -0.007 0.000 0.885 72 E CA 0.885 57.270 56.400 -0.026 0.000 0.986 72 E CB 0.549 30.237 29.700 -0.021 0.000 0.971 72 E HN 0.415 nan 8.360 nan 0.000 0.508 73 K N 5.653 126.049 120.400 -0.006 0.000 2.227 73 K HA 0.356 4.676 4.320 0.001 0.000 0.280 73 K C -2.355 174.253 176.600 0.015 0.000 1.041 73 K CA -1.797 54.490 56.287 0.001 0.000 0.905 73 K CB 0.860 33.353 32.500 -0.011 0.000 1.068 73 K HN 0.282 nan 8.250 nan 0.000 0.470 74 P HA -0.027 nan 4.420 nan 0.000 0.268 74 P C -0.941 176.379 177.300 0.033 0.000 1.204 74 P CA -0.531 62.598 63.100 0.048 0.000 0.768 74 P CB 0.391 32.119 31.700 0.046 0.000 0.842 75 L N 4.004 125.271 121.223 0.072 0.000 2.319 75 L HA 0.229 4.570 4.340 0.001 0.000 0.280 75 L C -0.196 176.689 176.870 0.024 0.000 1.099 75 L CA 0.309 55.174 54.840 0.041 0.000 0.828 75 L CB -0.045 42.059 42.059 0.074 0.000 1.150 75 L HN 0.275 nan 8.230 nan 0.000 0.442 76 D N 4.676 125.050 120.400 -0.044 0.000 2.277 76 D HA 0.281 4.921 4.640 0.001 0.000 0.249 76 D C -0.788 175.351 176.300 -0.269 0.000 1.134 76 D CA 0.005 53.928 54.000 -0.127 0.000 0.863 76 D CB 1.942 42.731 40.800 -0.018 0.000 1.143 76 D HN 0.284 nan 8.370 nan 0.000 0.458 77 V N 3.917 123.594 119.914 -0.394 0.000 2.378 77 V HA 0.360 4.480 4.120 0.001 0.000 0.288 77 V C -0.418 175.450 176.094 -0.376 0.000 1.016 77 V CA -0.775 61.353 62.300 -0.287 0.000 0.840 77 V CB 0.620 32.400 31.823 -0.072 0.000 0.994 77 V HN 0.292 nan 8.190 nan 0.000 0.431 78 F N 4.974 124.894 119.950 -0.051 0.000 2.458 78 F HA 0.815 5.342 4.527 0.001 0.000 0.330 78 F C -0.046 175.933 175.800 0.299 0.000 1.082 78 F CA -0.811 57.246 58.000 0.095 0.000 0.995 78 F CB 1.479 40.381 39.000 -0.164 0.000 1.170 78 F HN 0.606 nan 8.300 nan 0.000 0.478 79 Y N -0.741 119.742 120.300 0.305 0.000 2.625 79 Y HA 0.692 5.242 4.550 0.000 0.000 0.338 79 Y C -3.311 172.674 175.900 0.141 0.000 1.123 79 Y CA -3.561 54.674 58.100 0.225 0.000 1.046 79 Y CB 1.164 39.693 38.460 0.115 0.000 1.299 79 Y HN 0.218 nan 8.280 nan 0.000 0.464 80 P HA 0.058 nan 4.420 nan 0.000 0.269 80 P C -0.592 176.387 177.300 -0.535 0.000 1.263 80 P CA 0.151 62.759 63.100 -0.820 0.000 0.813 80 P CB 0.524 31.432 31.700 -1.321 0.000 0.868 81 E N 3.427 123.370 120.200 -0.429 0.000 2.708 81 E HA 0.027 4.377 4.350 0.001 0.000 0.260 81 E C 1.103 177.613 176.600 -0.151 0.000 0.937 81 E CA 1.219 57.435 56.400 -0.307 0.000 0.953 81 E CB -0.415 29.213 29.700 -0.120 0.000 0.915 81 E HN 0.764 nan 8.360 nan 0.000 0.487 82 G N 3.886 112.666 108.800 -0.033 0.000 2.179 82 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 82 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 82 G C -0.177 174.761 174.900 0.063 0.000 0.990 82 G CA 0.046 45.158 45.100 0.020 0.000 0.646 82 G HN 0.660 nan 8.290 nan 0.000 0.517 83 N N 1.175 119.961 118.700 0.143 0.000 2.767 83 N HA 0.233 4.974 4.740 0.001 0.000 0.238 83 N C 1.462 177.055 175.510 0.139 0.000 1.083 83 N CA -0.888 52.248 53.050 0.143 0.000 0.964 83 N CB 0.498 39.088 38.487 0.172 0.000 1.252 83 N HN 0.001 nan 8.380 nan 0.000 0.512 84 R N 1.402 121.955 120.500 0.088 0.000 2.133 84 R HA -0.200 4.141 4.340 0.001 0.000 0.247 84 R C 1.939 178.257 176.300 0.031 0.000 1.151 84 R CA 1.091 57.227 56.100 0.060 0.000 0.971 84 R CB -0.830 29.495 30.300 0.042 0.000 0.866 84 R HN 0.561 nan 8.270 nan 0.000 0.447 85 A N 0.473 123.305 122.820 0.021 0.000 1.892 85 A HA -0.155 4.165 4.320 0.001 0.000 0.218 85 A C 2.501 180.087 177.584 0.003 0.000 1.188 85 A CA 2.009 54.046 52.037 -0.000 0.000 0.631 85 A CB -0.634 18.352 19.000 -0.023 0.000 0.822 85 A HN 0.134 nan 8.150 nan 0.000 0.447 86 V N -0.165 119.722 119.914 -0.044 0.000 2.343 86 V HA -0.260 3.860 4.120 0.001 0.000 0.247 86 V C 2.384 178.350 176.094 -0.213 0.000 1.051 86 V CA 2.270 64.477 62.300 -0.154 0.000 1.036 86 V CB -0.877 30.677 31.823 -0.449 0.000 0.654 86 V HN 0.626 nan 8.190 nan 0.000 0.451 87 E N -0.072 120.007 120.200 -0.202 0.000 2.072 87 E HA -0.199 4.151 4.350 0.001 0.000 0.190 87 E C 2.301 178.874 176.600 -0.046 0.000 0.982 87 E CA 1.229 57.547 56.400 -0.138 0.000 0.803 87 E CB -0.091 29.588 29.700 -0.036 0.000 0.755 87 E HN 0.681 nan 8.360 nan 0.000 0.453 88 E N -0.006 120.197 120.200 0.005 0.000 2.077 88 E HA -0.217 4.134 4.350 0.001 0.000 0.193 88 E C 1.871 178.545 176.600 0.123 0.000 0.989 88 E CA 0.990 57.417 56.400 0.045 0.000 0.800 88 E CB -0.154 29.571 29.700 0.041 0.000 0.746 88 E HN 0.232 nan 8.360 nan 0.000 0.452 89 Y N 1.802 122.089 120.300 -0.022 0.000 2.145 89 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 89 Y C 2.394 178.299 175.900 0.008 0.000 1.145 89 Y CA 1.734 59.850 58.100 0.028 0.000 1.148 89 Y CB -0.707 37.755 38.460 0.004 0.000 0.981 89 Y HN -0.055 nan 8.280 nan 0.000 0.507 90 T N 0.473 115.011 114.554 -0.027 0.000 2.665 90 T HA -0.238 4.112 4.350 0.001 0.000 0.268 90 T C 1.676 176.277 174.700 -0.165 0.000 1.035 90 T CA 2.013 64.053 62.100 -0.100 0.000 1.151 90 T CB -0.297 68.522 68.868 -0.080 0.000 0.862 90 T HN 0.469 nan 8.240 nan 0.000 0.438 91 E N 0.334 120.459 120.200 -0.125 0.000 2.051 91 E HA -0.107 4.243 4.350 0.001 0.000 0.192 91 E C 1.925 178.412 176.600 -0.188 0.000 0.991 91 E CA 1.092 57.403 56.400 -0.148 0.000 0.799 91 E CB -0.335 29.318 29.700 -0.079 0.000 0.748 91 E HN 0.522 nan 8.360 nan 0.000 0.449 92 F N 1.823 121.649 119.950 -0.208 0.000 2.126 92 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 92 F C 1.889 177.433 175.800 -0.428 0.000 1.096 92 F CA 1.330 59.173 58.000 -0.261 0.000 1.255 92 F CB -0.276 38.598 39.000 -0.211 0.000 0.997 92 F HN -0.092 nan 8.300 nan 0.000 0.479 93 I N 0.726 120.644 120.570 -1.087 0.000 2.127 93 I HA -0.345 3.825 4.170 0.001 0.000 0.241 93 I C 2.445 178.101 176.117 -0.768 0.000 1.075 93 I CA 1.824 62.368 61.300 -1.259 0.000 1.334 93 I CB -0.606 36.898 38.000 -0.827 0.000 1.040 93 I HN 0.116 nan 8.210 nan 0.000 0.405 94 K N 0.306 120.420 120.400 -0.476 0.000 2.097 94 K HA -0.217 4.104 4.320 0.001 0.000 0.206 94 K C 2.242 178.629 176.600 -0.356 0.000 1.049 94 K CA 1.263 57.319 56.287 -0.383 0.000 0.933 94 K CB -0.290 31.967 32.500 -0.405 0.000 0.717 94 K HN 0.313 nan 8.250 nan 0.000 0.442 95 R N 1.133 121.415 120.500 -0.362 0.000 2.062 95 R HA -0.075 4.266 4.340 0.001 0.000 0.229 95 R C 2.293 178.437 176.300 -0.261 0.000 1.128 95 R CA 1.349 57.294 56.100 -0.258 0.000 0.960 95 R CB -0.256 29.936 30.300 -0.181 0.000 0.855 95 R HN 0.151 nan 8.270 nan 0.000 0.432 96 A N 0.640 123.204 122.820 -0.427 0.000 1.933 96 A HA -0.116 4.205 4.320 0.001 0.000 0.218 96 A C 0.973 178.430 177.584 -0.212 0.000 1.175 96 A CA 1.340 53.179 52.037 -0.330 0.000 0.628 96 A CB -0.207 18.424 19.000 -0.615 0.000 0.814 96 A HN 0.431 nan 8.150 nan 0.000 0.444 97 N N -0.983 117.555 118.700 -0.269 0.000 2.716 97 N HA 0.214 4.954 4.740 0.001 0.000 0.253 97 N C -2.375 173.056 175.510 -0.132 0.000 1.170 97 N CA -1.913 51.066 53.050 -0.119 0.000 0.807 97 N CB 1.379 39.859 38.487 -0.012 0.000 1.183 97 N HN -0.012 nan 8.380 nan 0.000 0.524 98 P HA -0.120 nan 4.420 nan 0.000 0.218 98 P C 0.451 177.705 177.300 -0.078 0.000 1.146 98 P CA 0.977 64.004 63.100 -0.122 0.000 0.813 98 P CB 0.548 32.202 31.700 -0.078 0.000 0.778 99 D N -0.299 120.085 120.400 -0.025 0.000 2.311 99 D HA -0.079 4.561 4.640 0.001 0.000 0.212 99 D C 1.755 178.069 176.300 0.024 0.000 0.972 99 D CA 0.827 54.838 54.000 0.017 0.000 0.887 99 D CB -0.180 40.636 40.800 0.025 0.000 0.915 99 D HN 0.324 nan 8.370 nan 0.000 0.497 100 L N -0.284 120.930 121.223 -0.015 0.000 2.640 100 L HA 0.183 4.523 4.340 0.001 0.000 0.230 100 L C 2.255 179.056 176.870 -0.116 0.000 1.123 100 L CA -0.185 54.673 54.840 0.030 0.000 0.900 100 L CB 0.055 42.177 42.059 0.105 0.000 1.146 100 L HN -0.132 nan 8.230 nan 0.000 0.484 101 R N 1.225 121.539 120.500 -0.311 0.000 2.119 101 R HA -0.209 4.132 4.340 0.001 0.000 0.246 101 R C 1.187 176.922 176.300 -0.942 0.000 1.146 101 R CA 2.115 57.784 56.100 -0.718 0.000 0.962 101 R CB -0.084 29.640 30.300 -0.960 0.000 0.863 101 R HN 0.259 nan 8.270 nan 0.000 0.442 102 F N -1.178 118.673 119.950 -0.164 0.000 2.661 102 F HA 0.273 4.801 4.527 0.001 0.000 0.306 102 F C 1.901 177.647 175.800 -0.090 0.000 1.094 102 F CA -0.166 57.744 58.000 -0.149 0.000 1.254 102 F CB 0.479 39.422 39.000 -0.095 0.000 1.040 102 F HN -0.041 nan 8.300 nan 0.000 0.562 103 S N 0.552 116.291 115.700 0.064 0.000 2.481 103 S HA 0.056 4.527 4.470 0.001 0.000 0.231 103 S C 0.147 174.898 174.600 0.251 0.000 0.996 103 S CA 0.505 58.807 58.200 0.170 0.000 0.942 103 S CB -0.336 63.000 63.200 0.227 0.000 0.768 103 S HN 0.335 nan 8.310 nan 0.000 0.520 104 F N -1.228 118.675 119.950 -0.078 0.000 2.741 104 F HA 0.663 5.190 4.527 0.000 0.000 0.311 104 F C -1.430 174.273 175.800 -0.162 0.000 1.149 104 F CA -1.453 56.482 58.000 -0.107 0.000 0.930 104 F CB 0.846 39.776 39.000 -0.116 0.000 1.312 104 F HN -0.211 nan 8.300 nan 0.000 0.450 105 N N 0.404 118.984 118.700 -0.199 0.000 2.235 105 N HA 0.616 5.356 4.740 0.001 0.000 0.293 105 N C -2.022 173.191 175.510 -0.496 0.000 1.083 105 N CA -1.007 51.787 53.050 -0.427 0.000 0.801 105 N CB 2.910 41.194 38.487 -0.339 0.000 1.559 105 N HN 0.687 nan 8.380 nan 0.000 0.472 106 V N 1.981 121.564 119.914 -0.552 0.000 2.483 106 V HA 0.509 4.630 4.120 0.001 0.000 0.295 106 V C -1.312 174.471 176.094 -0.518 0.000 1.035 106 V CA -0.278 61.776 62.300 -0.410 0.000 0.896 106 V CB 0.879 32.573 31.823 -0.214 0.000 0.986 106 V HN 0.787 nan 8.190 nan 0.000 0.447 107 H N 6.420 125.518 119.070 0.048 0.000 2.840 107 H HA 0.489 5.045 4.556 0.001 0.000 0.340 107 H C -2.734 172.674 175.328 0.132 0.000 1.004 107 H CA -1.774 54.327 56.048 0.089 0.000 1.288 107 H CB 2.138 31.870 29.762 -0.050 0.000 1.607 107 H HN 0.538 nan 8.280 nan 0.000 0.522 108 P HA 0.141 nan 4.420 nan 0.000 0.279 108 P C -0.736 176.528 177.300 -0.060 0.000 1.239 108 P CA -0.224 62.588 63.100 -0.480 0.000 0.789 108 P CB 1.700 33.194 31.700 -0.344 0.000 0.933 109 L N 2.774 123.983 121.223 -0.023 0.000 2.386 109 L HA 0.468 4.809 4.340 0.001 0.000 0.271 109 L C 0.636 177.677 176.870 0.285 0.000 0.993 109 L CA -0.938 54.028 54.840 0.209 0.000 0.819 109 L CB 2.366 44.648 42.059 0.373 0.000 1.294 109 L HN 0.267 nan 8.230 nan 0.000 0.414 110 K N 1.340 121.867 120.400 0.212 0.000 2.098 110 K HA 0.268 4.588 4.320 0.001 0.000 0.258 110 K C -0.328 176.341 176.600 0.115 0.000 0.973 110 K CA -0.786 55.627 56.287 0.211 0.000 0.898 110 K CB 1.568 34.136 32.500 0.113 0.000 1.057 110 K HN 0.487 nan 8.250 nan 0.000 0.447 111 E N 0.628 120.857 120.200 0.049 0.000 2.498 111 E HA -0.078 4.272 4.350 0.001 0.000 0.252 111 E C 0.487 177.017 176.600 -0.116 0.000 1.025 111 E CA 0.940 57.193 56.400 -0.246 0.000 0.938 111 E CB -0.129 29.478 29.700 -0.155 0.000 0.947 111 E HN 0.801 nan 8.360 nan 0.000 0.478 112 G N 4.011 112.730 108.800 -0.136 0.000 2.259 112 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 112 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 112 G C 0.191 175.095 174.900 0.008 0.000 1.001 112 G CA 0.109 45.191 45.100 -0.031 0.000 0.627 112 G HN 0.631 nan 8.290 nan 0.000 0.501 113 E N 1.575 121.784 120.200 0.014 0.000 2.417 113 E HA 0.380 4.731 4.350 0.001 0.000 0.261 113 E C 0.677 177.315 176.600 0.062 0.000 1.000 113 E CA -0.288 56.143 56.400 0.053 0.000 0.919 113 E CB 0.274 30.023 29.700 0.083 0.000 0.955 113 E HN 0.470 nan 8.360 nan 0.000 0.455 114 R N 2.249 122.791 120.500 0.069 0.000 2.500 114 R HA 0.415 4.756 4.340 0.001 0.000 0.275 114 R C -0.877 175.488 176.300 0.110 0.000 1.051 114 R CA -0.707 55.440 56.100 0.079 0.000 1.088 114 R CB 1.493 31.838 30.300 0.075 0.000 1.063 114 R HN 0.279 nan 8.270 nan 0.000 0.511 115 V N 3.175 123.140 119.914 0.084 0.000 2.483 115 V HA 0.231 4.351 4.120 0.001 0.000 0.297 115 V C -0.877 175.255 176.094 0.063 0.000 1.027 115 V CA -0.803 61.510 62.300 0.022 0.000 0.855 115 V CB 1.376 33.045 31.823 -0.257 0.000 0.995 115 V HN 0.548 nan 8.190 nan 0.000 0.424 116 F N 5.099 125.024 119.950 -0.041 0.000 2.445 116 F HA 0.491 5.018 4.527 0.000 0.000 0.359 116 F C 0.718 176.313 175.800 -0.341 0.000 1.101 116 F CA -0.293 57.477 58.000 -0.383 0.000 1.177 116 F CB 0.656 39.542 39.000 -0.191 0.000 1.110 116 F HN 0.429 nan 8.300 nan 0.000 0.522 117 L N 5.059 125.563 121.223 -1.198 0.000 2.117 117 L HA 0.256 4.597 4.340 0.001 0.000 0.200 117 L C 0.613 176.820 176.870 -1.106 0.000 1.110 117 L CA 0.433 54.708 54.840 -0.942 0.000 0.774 117 L CB -0.329 41.348 42.059 -0.637 0.000 0.934 117 L HN 0.687 nan 8.230 nan 0.000 0.456 118 R N -1.499 118.295 120.500 -1.177 0.000 2.921 118 R HA 0.313 4.653 4.340 0.001 0.000 0.268 118 R C -1.313 174.896 176.300 -0.150 0.000 1.008 118 R CA -0.837 54.885 56.100 -0.629 0.000 0.876 118 R CB 0.718 30.893 30.300 -0.209 0.000 1.395 118 R HN -0.091 nan 8.270 nan 0.000 0.443 119 N N 0.128 118.886 118.700 0.097 0.000 2.549 119 N HA 0.581 5.322 4.740 0.001 0.000 0.281 119 N C -2.009 173.574 175.510 0.122 0.000 1.084 119 N CA -0.112 53.044 53.050 0.177 0.000 0.862 119 N CB 2.282 40.915 38.487 0.244 0.000 1.333 119 N HN 0.775 nan 8.380 nan 0.000 0.523 120 A N 1.167 124.066 122.820 0.131 0.000 2.572 120 A HA 0.709 5.030 4.320 0.001 0.000 0.295 120 A C 0.764 178.454 177.584 0.178 0.000 1.072 120 A CA -0.006 52.103 52.037 0.120 0.000 0.691 120 A CB 0.908 19.963 19.000 0.092 0.000 1.291 120 A HN 1.018 nan 8.150 nan 0.000 0.404 121 G N -0.089 108.803 108.800 0.153 0.000 2.175 121 G HA2 0.197 4.158 3.960 0.001 0.000 0.265 121 G HA3 0.197 4.158 3.960 0.001 0.000 0.265 121 G C 1.733 176.774 174.900 0.236 0.000 0.979 121 G CA 1.391 46.619 45.100 0.214 0.000 0.663 121 G HN 2.968 nan 8.290 nan 0.000 0.533 122 G N -2.352 106.480 108.800 0.054 0.000 2.142 122 G HA2 0.059 4.020 3.960 0.001 0.000 0.225 122 G HA3 0.059 4.020 3.960 0.001 0.000 0.225 122 G C 0.041 174.509 174.900 -0.720 0.000 1.015 122 G CA 0.371 45.302 45.100 -0.282 0.000 0.716 122 G HN 1.471 nan 8.290 nan 0.000 0.508 123 F N -0.883 119.118 119.950 0.085 0.000 2.654 123 F HA 0.641 5.169 4.527 0.000 0.000 0.308 123 F C 0.115 175.996 175.800 0.136 0.000 1.108 123 F CA -1.087 56.975 58.000 0.104 0.000 0.957 123 F CB 1.643 40.693 39.000 0.083 0.000 1.309 123 F HN -0.046 nan 8.300 nan 0.000 0.446 124 K N 1.398 122.029 120.400 0.385 0.000 2.203 124 K HA 0.827 5.148 4.320 0.001 0.000 0.251 124 K C -0.982 175.812 176.600 0.323 0.000 0.944 124 K CA -1.123 55.381 56.287 0.362 0.000 0.829 124 K CB 2.235 35.044 32.500 0.514 0.000 1.125 124 K HN 0.453 nan 8.250 nan 0.000 0.430 125 R N 1.031 121.558 120.500 0.045 0.000 2.803 125 R HA 0.531 4.871 4.340 0.001 0.000 0.276 125 R C -1.325 174.760 176.300 -0.359 0.000 0.978 125 R CA -0.595 55.496 56.100 -0.015 0.000 0.939 125 R CB 0.954 31.203 30.300 -0.084 0.000 1.179 125 R HN 0.487 nan 8.270 nan 0.000 0.472 126 Y N -0.798 119.264 120.300 -0.397 0.000 2.588 126 Y HA 0.555 5.106 4.550 0.000 0.000 0.343 126 Y C -0.771 174.634 175.900 -0.824 0.000 1.065 126 Y CA -1.002 56.734 58.100 -0.605 0.000 1.038 126 Y CB 1.961 40.008 38.460 -0.689 0.000 1.297 126 Y HN 0.153 nan 8.280 nan 0.000 0.467 127 V N 2.371 122.017 119.914 -0.446 0.000 2.495 127 V HA 0.529 4.650 4.120 0.001 0.000 0.298 127 V C -0.842 175.116 176.094 -0.226 0.000 1.031 127 V CA -0.711 61.324 62.300 -0.441 0.000 0.871 127 V CB 1.664 33.018 31.823 -0.781 0.000 0.988 127 V HN 0.744 nan 8.190 nan 0.000 0.432 128 Q N 6.622 126.375 119.800 -0.077 0.000 2.289 128 Q HA 0.543 4.883 4.340 0.001 0.000 0.270 128 Q C -2.941 173.119 176.000 0.100 0.000 1.038 128 Q CA -1.731 54.108 55.803 0.061 0.000 0.812 128 Q CB 3.802 32.627 28.738 0.145 0.000 1.300 128 Q HN 0.507 nan 8.270 nan 0.000 0.427 129 P HA 0.434 nan 4.420 nan 0.000 0.285 129 P C -1.370 175.624 177.300 -0.510 0.000 1.269 129 P CA -0.432 62.312 63.100 -0.595 0.000 0.844 129 P CB 0.762 31.929 31.700 -0.888 0.000 1.094 130 F N -1.704 117.844 119.950 -0.669 0.000 2.591 130 F HA 0.619 5.146 4.527 0.001 0.000 0.309 130 F C 0.198 175.730 175.800 -0.447 0.000 1.098 130 F CA -1.476 56.246 58.000 -0.464 0.000 0.937 130 F CB 1.144 40.008 39.000 -0.227 0.000 1.250 130 F HN 0.073 nan 8.300 nan 0.000 0.447 131 R N 0.762 121.173 120.500 -0.149 0.000 2.893 131 R HA 0.508 4.848 4.340 0.001 0.000 0.279 131 R C 0.130 176.478 176.300 0.079 0.000 1.076 131 R CA 0.537 56.636 56.100 -0.001 0.000 1.203 131 R CB 0.726 31.068 30.300 0.070 0.000 1.137 131 R HN 0.978 nan 8.270 nan 0.000 0.541 140 S N 2.757 118.247 115.700 -0.351 0.000 2.654 140 S HA 0.897 5.367 4.470 0.001 0.000 0.283 140 S C -0.624 173.953 174.600 -0.039 0.000 1.180 140 S CA -0.392 57.567 58.200 -0.401 0.000 1.021 140 S CB 1.723 64.631 63.200 -0.487 0.000 1.018 140 S HN 0.617 nan 8.310 nan 0.000 0.532 141 F N -0.141 119.593 119.950 -0.360 0.000 2.588 141 F HA 0.624 5.152 4.527 0.001 0.000 0.314 141 F C 0.712 176.066 175.800 -0.743 0.000 1.069 141 F CA -1.042 56.618 58.000 -0.566 0.000 0.931 141 F CB 2.373 41.002 39.000 -0.618 0.000 1.260 141 F HN 0.723 nan 8.300 nan 0.000 0.465 142 G N 0.902 109.024 108.800 -1.131 0.000 2.568 142 G HA2 0.658 4.618 3.960 0.001 0.000 0.313 142 G HA3 0.658 4.618 3.960 0.001 0.000 0.313 142 G C -2.356 171.616 174.900 -1.547 0.000 1.227 142 G CA -0.440 43.897 45.100 -1.271 0.000 0.979 142 G HN 0.510 nan 8.290 nan 0.000 0.486 143 Y N -1.130 118.759 120.300 -0.685 0.000 2.581 143 Y HA 0.511 5.061 4.550 0.000 0.000 0.345 143 Y C -0.153 175.602 175.900 -0.242 0.000 1.036 143 Y CA -0.937 56.929 58.100 -0.389 0.000 1.042 143 Y CB 2.581 40.914 38.460 -0.212 0.000 1.289 143 Y HN 0.396 nan 8.280 nan 0.000 0.471 144 H N 2.341 121.533 119.070 0.203 0.000 2.572 144 H HA 0.544 5.100 4.556 0.001 0.000 0.359 144 H C -1.112 174.182 175.328 -0.057 0.000 1.134 144 H CA -0.755 55.356 56.048 0.106 0.000 1.187 144 H CB 2.250 32.125 29.762 0.188 0.000 1.597 144 H HN 0.543 nan 8.280 nan 0.000 0.524 145 I N 5.230 125.824 120.570 0.040 0.000 2.405 145 I HA 0.105 4.276 4.170 0.001 0.000 0.280 145 I C -0.629 175.490 176.117 0.003 0.000 1.027 145 I CA -0.702 60.530 61.300 -0.113 0.000 1.161 145 I CB 0.130 38.036 38.000 -0.155 0.000 1.300 145 I HN 0.254 nan 8.210 nan 0.000 0.463 146 F N 4.402 124.368 119.950 0.026 0.000 2.507 146 F HA 0.769 5.296 4.527 0.001 0.000 0.327 146 F C -0.179 175.665 175.800 0.073 0.000 1.068 146 F CA -1.423 56.589 58.000 0.019 0.000 0.965 146 F CB 0.858 39.843 39.000 -0.026 0.000 1.192 146 F HN 0.422 nan 8.300 nan 0.000 0.476 147 E N 1.266 121.708 120.200 0.404 0.000 2.199 147 E HA 0.623 4.973 4.350 0.001 0.000 0.269 147 E C -1.660 175.127 176.600 0.311 0.000 0.899 147 E CA -1.254 55.351 56.400 0.343 0.000 0.772 147 E CB 2.219 32.000 29.700 0.134 0.000 1.155 147 E HN 0.518 nan 8.360 nan 0.000 0.408 148 V N 3.628 123.793 119.914 0.418 0.000 2.389 148 V HA 0.301 4.421 4.120 0.001 0.000 0.264 148 V C -0.008 176.226 176.094 0.233 0.000 1.049 148 V CA -0.346 62.124 62.300 0.284 0.000 0.932 148 V CB -0.156 31.895 31.823 0.379 0.000 1.011 148 V HN 0.628 nan 8.190 nan 0.000 0.475 149 R N 4.464 124.944 120.500 -0.034 0.000 2.807 149 R HA 0.733 5.073 4.340 0.001 0.000 0.276 149 R C -0.795 175.590 176.300 0.141 0.000 0.979 149 R CA -0.998 55.193 56.100 0.152 0.000 0.928 149 R CB 2.490 32.837 30.300 0.078 0.000 1.191 149 R HN 0.545 nan 8.270 nan 0.000 0.471 150 R N 1.485 122.139 120.500 0.257 0.000 2.532 150 R HA 0.297 4.638 4.340 0.001 0.000 0.295 150 R C -0.303 176.168 176.300 0.285 0.000 0.968 150 R CA -0.812 55.431 56.100 0.238 0.000 0.916 150 R CB 1.719 32.085 30.300 0.109 0.000 1.124 150 R HN 0.643 nan 8.270 nan 0.000 0.463 177 T N 0.520 115.073 114.554 -0.002 0.000 3.884 177 T HA 0.303 4.653 4.350 0.001 0.000 0.284 177 T C -0.454 174.253 174.700 0.012 0.000 0.961 177 T CA 0.238 62.345 62.100 0.011 0.000 1.071 177 T CB 0.021 68.893 68.868 0.007 0.000 1.121 177 T HN 1.082 nan 8.240 nan 0.000 0.496 178 E N 3.547 123.751 120.200 0.006 0.000 2.105 178 E HA 0.247 4.597 4.350 0.001 0.000 0.285 178 E C 0.334 176.966 176.600 0.054 0.000 1.055 178 E CA -0.590 55.811 56.400 0.002 0.000 0.843 178 E CB 0.401 30.082 29.700 -0.031 0.000 1.067 178 E HN 0.602 nan 8.360 nan 0.000 0.398 179 E N 3.967 124.190 120.200 0.038 0.000 2.392 179 E HA 0.166 4.516 4.350 0.001 0.000 0.264 179 E C -0.719 175.898 176.600 0.029 0.000 1.024 179 E CA -0.484 55.952 56.400 0.059 0.000 0.903 179 E CB 0.419 30.102 29.700 -0.028 0.000 0.963 179 E HN 0.565 nan 8.360 nan 0.000 0.432 180 Y N -0.833 119.339 120.300 -0.213 0.000 2.562 180 Y HA 0.435 4.985 4.550 0.001 0.000 0.345 180 Y C -1.048 174.667 175.900 -0.310 0.000 1.045 180 Y CA -1.532 56.378 58.100 -0.316 0.000 1.028 180 Y CB 1.288 39.651 38.460 -0.162 0.000 1.297 180 Y HN 0.458 nan 8.280 nan 0.000 0.463 181 H N 2.537 121.459 119.070 -0.247 0.000 2.594 181 H HA 0.283 4.840 4.556 0.001 0.000 0.304 181 H C -0.902 174.273 175.328 -0.255 0.000 1.068 181 H CA -0.834 54.956 56.048 -0.430 0.000 1.308 181 H CB 1.695 30.962 29.762 -0.825 0.000 1.409 181 H HN 0.623 nan 8.280 nan 0.000 0.460 182 K N 3.531 123.869 120.400 -0.103 0.000 2.248 182 K HA 0.140 4.460 4.320 0.001 0.000 0.281 182 K C -0.330 176.322 176.600 0.086 0.000 1.054 182 K CA -0.601 55.674 56.287 -0.019 0.000 0.903 182 K CB 0.505 32.945 32.500 -0.101 0.000 1.077 182 K HN 0.438 nan 8.250 nan 0.000 0.474 183 K N 4.003 124.442 120.400 0.066 0.000 2.220 183 K HA 0.061 4.381 4.320 0.001 0.000 0.283 183 K C 0.739 177.380 176.600 0.069 0.000 1.098 183 K CA -0.376 55.959 56.287 0.079 0.000 0.928 183 K CB 0.901 33.409 32.500 0.013 0.000 1.214 183 K HN 0.420 nan 8.250 nan 0.000 0.442 184 V N 3.523 123.479 119.914 0.071 0.000 2.591 184 V HA -0.030 4.091 4.120 0.001 0.000 0.249 184 V C 0.753 176.844 176.094 -0.006 0.000 1.053 184 V CA 0.957 63.280 62.300 0.039 0.000 1.068 184 V CB -0.250 31.599 31.823 0.045 0.000 0.689 184 V HN 0.610 nan 8.190 nan 0.000 0.462 185 L N -1.347 119.855 121.223 -0.035 0.000 2.556 185 L HA 0.549 4.890 4.340 0.001 0.000 0.257 185 L C -1.352 175.494 176.870 -0.040 0.000 0.955 185 L CA -0.100 54.667 54.840 -0.121 0.000 0.850 185 L CB 2.605 44.425 42.059 -0.397 0.000 1.398 185 L HN -0.051 nan 8.230 nan 0.000 0.412 186 T N 4.563 119.083 114.554 -0.056 0.000 2.928 186 T HA 0.553 4.904 4.350 0.001 0.000 0.296 186 T C -1.213 173.407 174.700 -0.134 0.000 1.000 186 T CA -0.229 61.856 62.100 -0.026 0.000 0.989 186 T CB 1.593 70.520 68.868 0.099 0.000 1.005 186 T HN 0.500 nan 8.240 nan 0.000 0.442 187 I N 2.661 123.105 120.570 -0.209 0.000 2.498 187 I HA 0.401 4.571 4.170 0.001 0.000 0.290 187 I C 1.191 177.235 176.117 -0.123 0.000 1.032 187 I CA -0.376 60.776 61.300 -0.246 0.000 1.073 187 I CB 1.754 39.401 38.000 -0.589 0.000 1.251 187 I HN 0.752 nan 8.210 nan 0.000 0.426 188 S N 5.524 121.188 115.700 -0.060 0.000 2.317 188 S HA 0.508 4.978 4.470 0.001 0.000 0.212 188 S C 1.000 175.519 174.600 -0.135 0.000 1.030 188 S CA 0.492 58.618 58.200 -0.123 0.000 0.970 188 S CB -0.739 62.204 63.200 -0.427 0.000 0.928 188 S HN 1.542 nan 8.310 nan 0.000 0.451 189 G N 1.007 109.800 108.800 -0.013 0.000 2.661 189 G HA2 -0.035 3.925 3.960 0.001 0.000 0.685 189 G HA3 -0.035 3.925 3.960 0.001 0.000 0.685 189 G C -1.543 173.240 174.900 -0.194 0.000 1.298 189 G CA -0.453 44.637 45.100 -0.017 0.000 0.855 189 G HN 0.403 nan 8.290 nan 0.000 0.560 190 D N 1.065 121.320 120.400 -0.242 0.000 2.518 190 D HA 0.423 5.064 4.640 0.001 0.000 0.270 190 D C 0.896 177.068 176.300 -0.214 0.000 1.338 190 D CA 1.930 55.760 54.000 -0.283 0.000 0.983 190 D CB 0.001 40.684 40.800 -0.194 0.000 1.126 190 D HN 1.358 nan 8.370 nan 0.000 0.543 191 S N 1.199 116.787 115.700 -0.187 0.000 2.627 191 S HA 0.450 4.920 4.470 0.001 0.000 0.268 191 S C -1.014 173.568 174.600 -0.029 0.000 1.130 191 S CA -1.078 57.060 58.200 -0.102 0.000 0.819 191 S CB 0.590 63.734 63.200 -0.093 0.000 1.100 191 S HN 0.038 nan 8.310 nan 0.000 0.465 192 L N 1.974 123.218 121.223 0.036 0.000 2.479 192 L HA 0.768 5.108 4.340 0.001 0.000 0.249 192 L C 1.420 178.423 176.870 0.222 0.000 1.178 192 L CA 0.374 55.274 54.840 0.099 0.000 0.811 192 L CB -0.064 42.026 42.059 0.052 0.000 1.187 192 L HN 1.138 nan 8.230 nan 0.000 0.480 193 A N 1.065 123.984 122.820 0.165 0.000 2.587 193 A HA 0.215 4.536 4.320 0.001 0.000 0.233 193 A C -0.139 177.511 177.584 0.109 0.000 1.049 193 A CA 0.116 52.172 52.037 0.032 0.000 0.754 193 A CB -0.610 18.315 19.000 -0.125 0.000 0.977 193 A HN 0.559 nan 8.150 nan 0.000 0.509 194 L N 1.940 123.260 121.223 0.162 0.000 2.357 194 L HA 0.245 4.585 4.340 0.001 0.000 0.273 194 L C -0.224 176.650 176.870 0.007 0.000 1.080 194 L CA -0.988 53.916 54.840 0.108 0.000 0.803 194 L CB 0.797 42.946 42.059 0.150 0.000 1.174 194 L HN 0.602 nan 8.230 nan 0.000 0.443 195 D N 4.468 124.859 120.400 -0.015 0.000 2.520 195 D HA -0.015 4.626 4.640 0.001 0.000 0.243 195 D C -1.257 175.015 176.300 -0.048 0.000 1.160 195 D CA -1.042 52.937 54.000 -0.034 0.000 0.877 195 D CB 0.742 41.518 40.800 -0.040 0.000 1.150 195 D HN 0.340 nan 8.370 nan 0.000 0.494 196 P HA -0.196 nan 4.420 nan 0.000 0.223 196 P C 0.789 178.061 177.300 -0.048 0.000 1.140 196 P CA 1.028 64.103 63.100 -0.041 0.000 0.783 196 P CB 0.589 32.268 31.700 -0.035 0.000 0.759 197 E N 0.011 120.177 120.200 -0.057 0.000 2.170 197 E HA -0.115 4.235 4.350 0.001 0.000 0.191 197 E C 1.955 178.498 176.600 -0.095 0.000 0.981 197 E CA 0.716 57.076 56.400 -0.067 0.000 0.830 197 E CB -0.331 29.333 29.700 -0.060 0.000 0.775 197 E HN 0.308 nan 8.360 nan 0.000 0.470 198 E N 0.690 120.818 120.200 -0.119 0.000 2.208 198 E HA -0.013 4.337 4.350 0.001 0.000 0.193 198 E C 1.591 178.124 176.600 -0.112 0.000 0.988 198 E CA 0.633 56.917 56.400 -0.192 0.000 0.828 198 E CB 0.016 29.517 29.700 -0.333 0.000 0.763 198 E HN 0.210 nan 8.360 nan 0.000 0.478 199 I N -0.098 120.435 120.570 -0.062 0.000 3.968 199 I HA 0.107 4.278 4.170 0.001 0.000 0.328 199 I C 0.871 176.984 176.117 -0.007 0.000 1.290 199 I CA -0.377 60.929 61.300 0.010 0.000 1.163 199 I CB 0.031 38.038 38.000 0.011 0.000 1.024 199 I HN -0.084 nan 8.210 nan 0.000 0.413 200 R N 2.337 122.813 120.500 -0.041 0.000 2.486 200 R HA -0.037 4.304 4.340 0.001 0.000 0.304 200 R C 0.979 177.260 176.300 -0.032 0.000 0.913 200 R CA 1.179 57.255 56.100 -0.039 0.000 1.124 200 R CB -0.052 30.216 30.300 -0.053 0.000 0.891 200 R HN 0.449 nan 8.270 nan 0.000 0.410 201 G N 3.274 112.066 108.800 -0.012 0.000 2.249 201 G HA2 -0.297 3.663 3.960 0.001 0.000 0.273 201 G HA3 -0.297 3.663 3.960 0.001 0.000 0.273 201 G C 0.085 174.993 174.900 0.014 0.000 1.036 201 G CA 0.704 45.805 45.100 0.002 0.000 0.824 201 G HN 0.727 nan 8.290 nan 0.000 0.504 202 T N -0.943 113.624 114.554 0.022 0.000 2.845 202 T HA 0.485 4.835 4.350 0.001 0.000 0.288 202 T C 1.498 176.221 174.700 0.038 0.000 0.980 202 T CA 0.216 62.340 62.100 0.040 0.000 1.071 202 T CB 0.726 69.633 68.868 0.066 0.000 0.941 202 T HN 0.362 nan 8.240 nan 0.000 0.487 203 E N 3.212 123.435 120.200 0.039 0.000 2.418 203 E HA 0.190 4.540 4.350 0.001 0.000 0.197 203 E C 0.270 176.895 176.600 0.043 0.000 1.026 203 E CA 0.272 56.696 56.400 0.041 0.000 0.862 203 E CB 0.337 30.064 29.700 0.045 0.000 0.799 203 E HN 0.381 nan 8.360 nan 0.000 0.518 204 L N 1.198 122.441 121.223 0.034 0.000 2.676 204 L HA 0.289 4.629 4.340 0.001 0.000 0.262 204 L C -2.010 174.869 176.870 0.015 0.000 0.932 204 L CA -0.815 54.044 54.840 0.031 0.000 0.932 204 L CB 1.752 43.832 42.059 0.035 0.000 1.355 204 L HN -0.002 nan 8.230 nan 0.000 0.421 205 L N 6.003 127.245 121.223 0.032 0.000 2.313 205 L HA 0.614 4.954 4.340 0.001 0.000 0.283 205 L C -1.041 175.860 176.870 0.050 0.000 1.013 205 L CA 0.073 54.939 54.840 0.044 0.000 0.816 205 L CB 1.511 43.610 42.059 0.068 0.000 1.236 205 L HN 0.453 nan 8.230 nan 0.000 0.419 206 I N 5.180 125.768 120.570 0.030 0.000 2.371 206 I HA 0.289 4.460 4.170 0.001 0.000 0.282 206 I C -0.936 175.306 176.117 0.208 0.000 1.031 206 I CA -0.458 60.868 61.300 0.043 0.000 1.180 206 I CB 0.780 38.687 38.000 -0.155 0.000 1.336 206 I HN 0.654 nan 8.210 nan 0.000 0.467 207 H N 4.244 123.435 119.070 0.202 0.000 2.495 207 H HA 0.333 4.889 4.556 0.001 0.000 0.348 207 H C -0.385 174.939 175.328 -0.006 0.000 1.113 207 H CA -0.740 55.394 56.048 0.142 0.000 1.195 207 H CB 1.474 31.253 29.762 0.028 0.000 1.521 207 H HN 0.602 nan 8.280 nan 0.000 0.509 208 E N 2.721 122.642 120.200 -0.464 0.000 2.360 208 E HA 0.173 4.523 4.350 0.001 0.000 0.269 208 E C -0.989 175.542 176.600 -0.116 0.000 1.022 208 E CA -0.483 55.508 56.400 -0.683 0.000 0.887 208 E CB 0.760 30.043 29.700 -0.695 0.000 0.990 208 E HN 0.435 nan 8.360 nan 0.000 0.426 209 C N 5.206 124.449 119.300 -0.095 0.000 2.653 209 C HA 0.455 4.915 4.460 0.001 0.000 0.291 209 C C -0.270 174.742 174.990 0.036 0.000 1.064 209 C CA -0.212 58.810 59.018 0.006 0.000 1.469 209 C CB -0.660 27.077 27.740 -0.005 0.000 1.861 209 C HN 0.910 nan 8.230 nan 0.000 0.434 224 A N 2.248 125.062 122.820 -0.009 0.000 2.354 224 A HA 0.654 4.974 4.320 0.001 0.000 0.269 224 A C 1.339 178.883 177.584 -0.067 0.000 1.109 224 A CA -0.119 51.898 52.037 -0.033 0.000 0.800 224 A CB -0.251 18.730 19.000 -0.032 0.000 1.045 224 A HN 1.335 nan 8.150 nan 0.000 0.489 225 I N 0.850 121.365 120.570 -0.092 0.000 2.113 225 I HA -0.364 3.806 4.170 0.001 0.000 0.242 225 I C 1.557 177.569 176.117 -0.175 0.000 1.057 225 I CA 2.366 63.562 61.300 -0.173 0.000 1.314 225 I CB -0.929 36.942 38.000 -0.215 0.000 1.022 225 I HN 0.719 nan 8.210 nan 0.000 0.408 226 D N 0.961 121.328 120.400 -0.055 0.000 2.116 226 D HA -0.193 4.447 4.640 0.001 0.000 0.193 226 D C 2.098 178.378 176.300 -0.034 0.000 0.998 226 D CA 1.535 55.550 54.000 0.025 0.000 0.836 226 D CB -0.276 40.561 40.800 0.061 0.000 0.951 226 D HN 0.486 nan 8.370 nan 0.000 0.449 227 E N 0.120 120.287 120.200 -0.054 0.000 2.097 227 E HA -0.181 4.169 4.350 0.001 0.000 0.196 227 E C 2.138 178.662 176.600 -0.127 0.000 1.000 227 E CA 1.021 57.381 56.400 -0.067 0.000 0.804 227 E CB 0.016 29.685 29.700 -0.052 0.000 0.740 227 E HN 0.177 nan 8.360 nan 0.000 0.454 228 V N 0.796 120.592 119.914 -0.196 0.000 2.273 228 V HA -0.225 3.895 4.120 0.001 0.000 0.242 228 V C 2.258 178.215 176.094 -0.227 0.000 1.035 228 V CA 1.257 63.362 62.300 -0.326 0.000 1.013 228 V CB -0.367 31.204 31.823 -0.420 0.000 0.652 228 V HN 0.279 nan 8.190 nan 0.000 0.452 229 M N -0.101 119.378 119.600 -0.202 0.000 2.106 229 M HA -0.165 4.315 4.480 0.001 0.000 0.259 229 M C 2.233 178.512 176.300 -0.034 0.000 1.068 229 M CA 1.647 56.867 55.300 -0.133 0.000 1.100 229 M CB -1.349 31.137 32.600 -0.189 0.000 1.351 229 M HN 0.369 nan 8.290 nan 0.000 0.404 230 E N -0.344 119.846 120.200 -0.017 0.000 2.085 230 E HA -0.143 4.207 4.350 0.001 0.000 0.194 230 E C 2.199 178.782 176.600 -0.029 0.000 0.994 230 E CA 1.477 57.875 56.400 -0.002 0.000 0.801 230 E CB -0.651 29.047 29.700 -0.003 0.000 0.743 230 E HN 0.454 nan 8.360 nan 0.000 0.453 231 S N 0.234 115.896 115.700 -0.063 0.000 2.382 231 S HA -0.104 4.366 4.470 0.001 0.000 0.228 231 S C 2.129 176.695 174.600 -0.056 0.000 1.027 231 S CA 0.948 59.108 58.200 -0.066 0.000 0.991 231 S CB -0.086 63.053 63.200 -0.102 0.000 0.823 231 S HN 0.050 nan 8.310 nan 0.000 0.469 232 V N 1.832 121.706 119.914 -0.066 0.000 2.223 232 V HA -0.142 3.979 4.120 0.001 0.000 0.244 232 V C 2.533 178.618 176.094 -0.015 0.000 1.045 232 V CA 2.216 64.491 62.300 -0.041 0.000 1.000 232 V CB -0.752 31.044 31.823 -0.044 0.000 0.635 232 V HN 0.424 nan 8.190 nan 0.000 0.445 233 K N 0.732 121.130 120.400 -0.003 0.000 2.218 233 K HA -0.164 4.156 4.320 0.001 0.000 0.205 233 K C 1.884 178.483 176.600 -0.002 0.000 1.046 233 K CA 1.735 58.027 56.287 0.008 0.000 0.933 233 K CB -0.602 31.912 32.500 0.022 0.000 0.728 233 K HN 0.471 nan 8.250 nan 0.000 0.454 234 A N 0.012 122.826 122.820 -0.011 0.000 1.874 234 A HA 0.129 4.449 4.320 0.001 0.000 0.214 234 A C 2.324 179.898 177.584 -0.016 0.000 1.189 234 A CA 1.425 53.453 52.037 -0.015 0.000 0.615 234 A CB -0.908 18.079 19.000 -0.021 0.000 0.830 234 A HN 0.356 nan 8.150 nan 0.000 0.443 235 A N -1.810 120.999 122.820 -0.019 0.000 2.015 235 A HA 0.334 4.654 4.320 0.001 0.000 0.219 235 A C 1.999 179.576 177.584 -0.011 0.000 1.163 235 A CA 1.726 53.753 52.037 -0.018 0.000 0.646 235 A CB -0.898 18.091 19.000 -0.019 0.000 0.806 235 A HN 1.948 nan 8.150 nan 0.000 0.448 236 G N -2.157 106.640 108.800 -0.005 0.000 2.141 236 G HA2 -0.169 3.791 3.960 0.001 0.000 0.231 236 G HA3 -0.169 3.791 3.960 0.001 0.000 0.231 236 G C 0.173 175.076 174.900 0.006 0.000 0.984 236 G CA 0.030 45.130 45.100 0.000 0.000 0.660 236 G HN 0.808 nan 8.290 nan 0.000 0.525 237 V N 1.276 121.194 119.914 0.007 0.000 2.673 237 V HA 0.217 4.337 4.120 0.001 0.000 0.303 237 V C 1.515 177.621 176.094 0.020 0.000 1.046 237 V CA 0.648 62.957 62.300 0.015 0.000 1.126 237 V CB 1.373 33.205 31.823 0.015 0.000 0.934 237 V HN 0.258 nan 8.190 nan 0.000 0.487 238 K N 2.938 123.354 120.400 0.026 0.000 2.308 238 K HA 0.195 4.516 4.320 0.001 0.000 0.197 238 K C 0.578 177.202 176.600 0.039 0.000 1.049 238 K CA 0.516 56.822 56.287 0.031 0.000 0.991 238 K CB 0.286 32.804 32.500 0.030 0.000 0.836 238 K HN 0.533 nan 8.250 nan 0.000 0.500 239 K N 1.081 121.507 120.400 0.043 0.000 2.471 239 K HA 0.315 4.636 4.320 0.001 0.000 0.252 239 K C -1.369 175.263 176.600 0.054 0.000 0.938 239 K CA -0.564 55.755 56.287 0.054 0.000 0.796 239 K CB 1.853 34.391 32.500 0.063 0.000 1.161 239 K HN -0.136 nan 8.250 nan 0.000 0.425 240 V N 1.831 121.779 119.914 0.057 0.000 2.808 240 V HA 0.638 4.759 4.120 0.001 0.000 0.308 240 V C -0.844 175.285 176.094 0.060 0.000 1.099 240 V CA -0.902 61.430 62.300 0.053 0.000 0.920 240 V CB 1.571 33.415 31.823 0.035 0.000 1.014 240 V HN 0.681 nan 8.190 nan 0.000 0.425 241 I N 4.628 125.227 120.570 0.049 0.000 2.433 241 I HA 0.533 4.703 4.170 0.001 0.000 0.292 241 I C -0.449 175.698 176.117 0.051 0.000 1.001 241 I CA -0.590 60.711 61.300 0.000 0.000 1.119 241 I CB 1.879 39.814 38.000 -0.107 0.000 1.289 241 I HN 0.490 nan 8.210 nan 0.000 0.438 242 L N 6.666 127.924 121.223 0.057 0.000 2.360 242 L HA 0.588 4.929 4.340 0.001 0.000 0.271 242 L C -0.621 176.342 176.870 0.155 0.000 1.057 242 L CA -0.624 54.288 54.840 0.121 0.000 0.803 242 L CB 1.299 43.400 42.059 0.069 0.000 1.207 242 L HN 0.596 nan 8.230 nan 0.000 0.445 243 Y N -1.599 118.681 120.300 -0.033 0.000 2.840 243 Y HA 0.353 4.903 4.550 0.000 0.000 0.324 243 Y C 0.254 176.195 175.900 0.069 0.000 1.378 243 Y CA -1.165 56.901 58.100 -0.056 0.000 1.077 243 Y CB 0.687 39.078 38.460 -0.115 0.000 1.361 243 Y HN 0.629 nan 8.280 nan 0.000 0.459 244 H N 0.602 119.617 119.070 -0.091 0.000 2.826 244 H HA -0.132 4.425 4.556 0.000 0.000 0.306 244 H C -1.195 174.075 175.328 -0.095 0.000 1.235 244 H CA 0.898 56.861 56.048 -0.142 0.000 1.150 244 H CB -0.693 28.862 29.762 -0.346 0.000 1.409 244 H HN 0.633 nan 8.280 nan 0.000 0.420 245 I N 0.949 121.444 120.570 -0.125 0.000 2.612 245 I HA 0.086 4.256 4.170 0.001 0.000 0.295 245 I C 1.180 177.222 176.117 -0.125 0.000 1.011 245 I CA -0.098 61.159 61.300 -0.071 0.000 1.326 245 I CB 1.524 39.528 38.000 0.007 0.000 1.427 245 I HN 0.204 nan 8.210 nan 0.000 0.537 246 S N 2.062 117.711 115.700 -0.084 0.000 2.584 246 S HA 0.138 4.608 4.470 0.001 0.000 0.273 246 S C 1.081 175.578 174.600 -0.171 0.000 1.311 246 S CA -0.544 57.558 58.200 -0.164 0.000 1.034 246 S CB 0.992 64.027 63.200 -0.276 0.000 0.939 246 S HN 0.676 nan 8.310 nan 0.000 0.513 247 T N 4.345 118.800 114.554 -0.164 0.000 3.035 247 T HA 0.001 4.351 4.350 0.001 0.000 0.268 247 T C 1.665 176.260 174.700 -0.176 0.000 1.109 247 T CA 0.811 62.833 62.100 -0.131 0.000 1.119 247 T CB -0.131 68.671 68.868 -0.111 0.000 0.900 247 T HN 0.584 nan 8.240 nan 0.000 0.503 248 R N 0.278 120.573 120.500 -0.342 0.000 2.148 248 R HA 0.017 4.357 4.340 0.001 0.000 0.223 248 R C 0.416 176.457 176.300 -0.431 0.000 1.088 248 R CA 0.900 56.712 56.100 -0.480 0.000 0.985 248 R CB -0.092 29.737 30.300 -0.786 0.000 0.880 248 R HN 0.424 nan 8.270 nan 0.000 0.451 249 Y N 0.009 120.303 120.300 -0.011 0.000 2.736 249 Y HA 0.233 4.784 4.550 0.001 0.000 0.293 249 Y C 1.191 177.079 175.900 -0.021 0.000 1.062 249 Y CA -1.288 56.802 58.100 -0.017 0.000 1.247 249 Y CB -0.554 37.892 38.460 -0.023 0.000 1.200 249 Y HN 0.025 nan 8.280 nan 0.000 0.552 250 I N -1.937 118.675 120.570 0.070 0.000 2.235 250 I HA -0.009 4.161 4.170 0.001 0.000 0.241 250 I C 1.574 177.725 176.117 0.056 0.000 1.085 250 I CA 0.833 62.169 61.300 0.061 0.000 1.378 250 I CB -0.038 37.989 38.000 0.045 0.000 1.076 250 I HN -0.132 nan 8.210 nan 0.000 0.415 251 R N 1.318 121.850 120.500 0.052 0.000 2.535 251 R HA 0.069 4.409 4.340 0.001 0.000 0.233 251 R C 0.866 177.194 176.300 0.045 0.000 1.202 251 R CA 0.354 56.481 56.100 0.044 0.000 1.205 251 R CB -0.369 29.953 30.300 0.037 0.000 1.153 251 R HN 0.617 nan 8.270 nan 0.000 0.512 252 Q N -1.305 118.525 119.800 0.050 0.000 2.225 252 Q HA 0.093 4.433 4.340 0.001 0.000 0.230 252 Q C 1.198 177.200 176.000 0.004 0.000 0.729 252 Q CA 0.044 55.871 55.803 0.039 0.000 0.918 252 Q CB -0.118 28.666 28.738 0.077 0.000 1.262 252 Q HN 0.159 nan 8.270 nan 0.000 0.473 253 L N 1.160 122.379 121.223 -0.007 0.000 2.109 253 L HA 0.064 4.405 4.340 0.001 0.000 0.207 253 L C 1.537 178.309 176.870 -0.162 0.000 1.086 253 L CA 1.707 56.496 54.840 -0.084 0.000 0.760 253 L CB -0.308 41.686 42.059 -0.107 0.000 0.910 253 L HN 0.100 nan 8.230 nan 0.000 0.437 254 K N -0.214 120.093 120.400 -0.155 0.000 2.005 254 K HA -0.326 3.994 4.320 0.001 0.000 0.229 254 K C 2.089 178.633 176.600 -0.093 0.000 1.050 254 K CA 2.756 58.955 56.287 -0.147 0.000 0.994 254 K CB -1.047 31.438 32.500 -0.025 0.000 0.736 254 K HN 0.578 nan 8.250 nan 0.000 0.448 255 S N 1.121 116.800 115.700 -0.035 0.000 2.392 255 S HA -0.177 4.294 4.470 0.001 0.000 0.232 255 S C 2.219 176.822 174.600 0.005 0.000 1.041 255 S CA 1.872 60.066 58.200 -0.010 0.000 1.026 255 S CB -1.066 62.131 63.200 -0.005 0.000 0.845 255 S HN 0.157 nan 8.310 nan 0.000 0.465 256 V N 2.606 122.524 119.914 0.007 0.000 2.252 256 V HA -0.193 3.928 4.120 0.001 0.000 0.249 256 V C 2.558 178.778 176.094 0.210 0.000 1.056 256 V CA 1.896 64.256 62.300 0.100 0.000 1.022 256 V CB -0.874 30.992 31.823 0.072 0.000 0.641 256 V HN 0.485 nan 8.190 nan 0.000 0.445 257 I N -0.128 120.470 120.570 0.047 0.000 2.493 257 I HA -0.176 3.995 4.170 0.001 0.000 0.254 257 I C 2.355 178.532 176.117 0.102 0.000 1.160 257 I CA 1.522 62.852 61.300 0.051 0.000 1.445 257 I CB -1.175 36.767 38.000 -0.097 0.000 1.086 257 I HN 0.432 nan 8.210 nan 0.000 0.433 258 K N 1.258 121.693 120.400 0.058 0.000 2.057 258 K HA -0.191 4.129 4.320 0.001 0.000 0.206 258 K C 2.029 178.655 176.600 0.044 0.000 1.050 258 K CA 1.375 57.692 56.287 0.050 0.000 0.935 258 K CB -0.135 32.383 32.500 0.029 0.000 0.715 258 K HN 0.221 nan 8.250 nan 0.000 0.439 259 K N 0.261 120.679 120.400 0.030 0.000 2.155 259 K HA -0.118 4.202 4.320 0.001 0.000 0.203 259 K C 1.578 178.123 176.600 -0.091 0.000 1.052 259 K CA 1.441 57.697 56.287 -0.051 0.000 0.948 259 K CB -0.426 32.009 32.500 -0.108 0.000 0.728 259 K HN 0.122 nan 8.250 nan 0.000 0.448 260 Y N 0.850 121.135 120.300 -0.024 0.000 2.286 260 Y HA 0.124 4.675 4.550 0.001 0.000 0.293 260 Y C 2.259 178.154 175.900 -0.007 0.000 1.124 260 Y CA 1.123 59.211 58.100 -0.019 0.000 1.178 260 Y CB 0.006 38.451 38.460 -0.026 0.000 1.010 260 Y HN 0.002 nan 8.280 nan 0.000 0.536 261 R N 0.867 121.459 120.500 0.154 0.000 2.357 261 R HA -0.116 4.224 4.340 0.001 0.000 0.202 261 R C 0.761 177.096 176.300 0.057 0.000 1.047 261 R CA 1.018 57.177 56.100 0.098 0.000 1.034 261 R CB -0.046 30.306 30.300 0.087 0.000 0.875 261 R HN 0.488 nan 8.270 nan 0.000 0.473 262 E N -1.109 119.111 120.200 0.033 0.000 2.399 262 E HA -0.006 4.344 4.350 0.001 0.000 0.205 262 E C 0.919 177.512 176.600 -0.012 0.000 0.906 262 E CA 0.079 56.481 56.400 0.005 0.000 0.998 262 E CB 0.515 30.207 29.700 -0.012 0.000 1.002 262 E HN 0.381 nan 8.360 nan 0.000 0.501 263 E N 0.253 120.437 120.200 -0.027 0.000 2.442 263 E HA 0.091 4.441 4.350 0.001 0.000 0.195 263 E C 0.423 177.025 176.600 0.003 0.000 1.030 263 E CA 0.562 56.937 56.400 -0.041 0.000 0.869 263 E CB 0.326 29.960 29.700 -0.109 0.000 0.857 263 E HN 0.152 nan 8.360 nan 0.000 0.505 264 M N 0.693 120.313 119.600 0.034 0.000 3.718 264 M HA 0.151 4.632 4.480 0.001 0.000 0.421 264 M C -2.155 174.171 176.300 0.042 0.000 1.795 264 M CA -1.055 54.271 55.300 0.044 0.000 0.603 264 M CB 1.583 34.226 32.600 0.072 0.000 1.428 264 M HN -0.179 nan 8.290 nan 0.000 0.514 265 P HA -0.196 nan 4.420 nan 0.000 0.229 265 P C 0.334 177.652 177.300 0.031 0.000 1.147 265 P CA 1.538 64.656 63.100 0.029 0.000 0.766 265 P CB 0.219 31.930 31.700 0.019 0.000 0.775 266 D N -1.083 119.335 120.400 0.030 0.000 2.407 266 D HA 0.047 4.688 4.640 0.001 0.000 0.208 266 D C 0.114 176.434 176.300 0.034 0.000 1.083 266 D CA 0.152 54.169 54.000 0.029 0.000 0.844 266 D CB 0.358 41.172 40.800 0.022 0.000 0.967 266 D HN -0.109 nan 8.370 nan 0.000 0.506 267 V N 1.294 121.233 119.914 0.042 0.000 2.472 267 V HA 0.305 4.425 4.120 0.001 0.000 0.290 267 V C 0.106 176.233 176.094 0.055 0.000 1.037 267 V CA -0.893 61.434 62.300 0.046 0.000 0.908 267 V CB 1.689 33.540 31.823 0.046 0.000 0.985 267 V HN -0.002 nan 8.190 nan 0.000 0.454 268 E N 4.024 124.258 120.200 0.057 0.000 2.167 268 E HA 0.486 4.836 4.350 0.001 0.000 0.284 268 E C -1.169 175.477 176.600 0.076 0.000 1.016 268 E CA -0.465 55.977 56.400 0.070 0.000 0.817 268 E CB 0.892 30.634 29.700 0.071 0.000 1.080 268 E HN 0.613 nan 8.360 nan 0.000 0.397 269 I N 6.634 127.257 120.570 0.089 0.000 2.359 269 I HA 0.257 4.428 4.170 0.001 0.000 0.284 269 I C -0.451 175.757 176.117 0.152 0.000 1.018 269 I CA -0.376 60.979 61.300 0.091 0.000 1.173 269 I CB 0.628 38.667 38.000 0.064 0.000 1.326 269 I HN 0.326 nan 8.210 nan 0.000 0.462 270 L N 6.600 127.917 121.223 0.158 0.000 2.334 270 L HA 0.638 4.978 4.340 0.001 0.000 0.270 270 L C -0.757 176.226 176.870 0.189 0.000 1.018 270 L CA -1.057 53.910 54.840 0.212 0.000 0.811 270 L CB 1.627 43.820 42.059 0.223 0.000 1.271 270 L HN 0.515 nan 8.230 nan 0.000 0.443 271 Y N -0.657 119.620 120.300 -0.039 0.000 2.588 271 Y HA 0.684 5.234 4.550 0.000 0.000 0.343 271 Y C -0.984 174.771 175.900 -0.240 0.000 1.065 271 Y CA -1.393 56.625 58.100 -0.136 0.000 1.038 271 Y CB 1.723 40.150 38.460 -0.055 0.000 1.297 271 Y HN 0.346 nan 8.280 nan 0.000 0.467 272 M N 3.344 122.730 119.600 -0.356 0.000 2.088 272 M HA 0.169 4.649 4.480 0.001 0.000 0.346 272 M C -1.016 175.165 176.300 -0.199 0.000 1.111 272 M CA -0.357 54.686 55.300 -0.427 0.000 1.017 272 M CB 0.879 33.214 32.600 -0.442 0.000 1.568 272 M HN 0.684 nan 8.290 nan 0.000 0.445 273 D N 6.599 126.881 120.400 -0.196 0.000 2.338 273 D HA 0.111 4.751 4.640 0.001 0.000 0.255 273 D C -1.501 174.716 176.300 -0.138 0.000 1.237 273 D CA -1.566 52.393 54.000 -0.068 0.000 0.883 273 D CB 1.298 42.077 40.800 -0.034 0.000 1.087 273 D HN 0.346 nan 8.370 nan 0.000 0.485 274 P HA -0.105 nan 4.420 nan 0.000 0.234 274 P C 0.535 177.753 177.300 -0.138 0.000 1.162 274 P CA 0.607 63.542 63.100 -0.276 0.000 0.759 274 P CB 0.264 31.858 31.700 -0.177 0.000 0.813 275 R N -0.116 120.368 120.500 -0.027 0.000 2.397 275 R HA 0.184 4.524 4.340 0.001 0.000 0.241 275 R C 0.814 177.205 176.300 0.151 0.000 0.914 275 R CA 0.096 56.237 56.100 0.069 0.000 1.071 275 R CB 0.253 30.574 30.300 0.036 0.000 1.116 275 R HN 0.311 nan 8.270 nan 0.000 0.524 276 K N -1.500 118.992 120.400 0.154 0.000 2.597 276 K HA 0.241 4.562 4.320 0.001 0.000 0.282 276 K C -1.001 175.741 176.600 0.237 0.000 0.975 276 K CA -0.866 55.548 56.287 0.211 0.000 0.867 276 K CB 1.468 34.034 32.500 0.110 0.000 1.465 276 K HN -0.250 nan 8.250 nan 0.000 0.417 277 V N 2.113 122.195 119.914 0.279 0.000 2.655 277 V HA 0.133 4.253 4.120 0.001 0.000 0.300 277 V C -0.381 175.810 176.094 0.162 0.000 1.044 277 V CA 0.054 62.507 62.300 0.256 0.000 1.095 277 V CB 0.037 32.001 31.823 0.234 0.000 0.952 277 V HN 0.635 nan 8.190 nan 0.000 0.485 278 F N 5.009 124.931 119.950 -0.046 0.000 2.415 278 F HA 0.521 5.048 4.527 0.001 0.000 0.348 278 F C 0.224 176.008 175.800 -0.026 0.000 1.119 278 F CA -0.250 57.705 58.000 -0.075 0.000 1.069 278 F CB 0.865 39.783 39.000 -0.136 0.000 1.124 278 F HN 0.518 nan 8.300 nan 0.000 0.472 279 E N 7.554 127.306 120.200 -0.746 0.000 2.266 279 E HA 0.463 4.813 4.350 0.001 0.000 0.268 279 E C -1.028 175.111 176.600 -0.767 0.000 0.879 279 E CA -0.885 55.188 56.400 -0.546 0.000 0.762 279 E CB 2.969 32.528 29.700 -0.236 0.000 1.199 279 E HN 0.790 nan 8.360 nan 0.000 0.422 280 M N 0.000 119.341 119.600 -0.432 0.000 2.572 280 M HA 0.000 4.480 4.480 0.001 0.000 0.227 280 M CA 0.000 55.136 55.300 -0.273 0.000 0.988 280 M CB 0.000 32.486 32.600 -0.189 0.000 1.302 280 M HN 0.000 nan 8.290 nan 0.000 0.411