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 2pa7_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENKVINFKKI IDSRGSLVAI EENKNIPFSI KRVYYIFDTK GEEPRGFHAH DATA SEQUENCE KKLEQVLVCL NGSCRVILDD GNIIQEITLD SPAVGLYVGP AVWHEMHDFS DATA SEQUENCE SDCVMMVLAS DYYDETDYIR QYDNFKKYIA KINL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.632 176.600 0.053 0.000 1.382 2 E CA 0.000 56.428 56.400 0.046 0.000 0.976 2 E CB 0.000 29.734 29.700 0.057 0.000 0.812 3 N N 3.003 121.726 118.700 0.038 0.000 2.412 3 N HA -0.012 4.726 4.740 -0.003 0.000 0.254 3 N C 0.070 175.614 175.510 0.056 0.000 1.232 3 N CA 0.834 53.904 53.050 0.033 0.000 0.880 3 N CB 0.658 39.151 38.487 0.011 0.000 1.076 3 N HN 0.498 nan 8.380 nan 0.000 0.458 4 K N 1.374 121.812 120.400 0.065 0.000 2.517 4 K HA 0.193 4.511 4.320 -0.003 0.000 0.210 4 K C -0.746 175.897 176.600 0.072 0.000 1.166 4 K CA -0.272 56.085 56.287 0.116 0.000 1.030 4 K CB 0.938 33.516 32.500 0.130 0.000 0.974 4 K HN 0.243 nan 8.250 nan 0.000 0.585 5 V N 2.829 122.749 119.914 0.010 0.000 2.530 5 V HA 0.257 4.375 4.120 -0.003 0.000 0.282 5 V C 0.042 176.069 176.094 -0.111 0.000 1.048 5 V CA -0.221 62.056 62.300 -0.040 0.000 0.997 5 V CB 1.022 32.822 31.823 -0.040 0.000 0.987 5 V HN 0.143 nan 8.190 nan 0.000 0.477 6 I N 4.986 125.427 120.570 -0.214 0.000 2.389 6 I HA 0.392 4.560 4.170 -0.003 0.000 0.288 6 I C -0.189 175.597 176.117 -0.551 0.000 0.999 6 I CA -0.428 60.615 61.300 -0.428 0.000 1.129 6 I CB 1.374 38.973 38.000 -0.669 0.000 1.288 6 I HN 0.544 nan 8.210 nan 0.000 0.444 7 N N 7.108 125.567 118.700 -0.401 0.000 2.485 7 N HA 0.370 5.108 4.740 -0.003 0.000 0.243 7 N C -0.826 174.533 175.510 -0.252 0.000 0.987 7 N CA -0.253 52.636 53.050 -0.269 0.000 0.940 7 N CB 1.151 39.565 38.487 -0.123 0.000 1.122 7 N HN 0.326 nan 8.380 nan 0.000 0.509 8 F N 0.897 120.838 119.950 -0.014 0.000 2.389 8 F HA 0.215 4.738 4.527 -0.007 0.000 0.337 8 F C 1.464 177.253 175.800 -0.018 0.000 1.112 8 F CA -0.571 57.417 58.000 -0.020 0.000 1.192 8 F CB 1.073 40.060 39.000 -0.022 0.000 1.185 8 F HN 0.099 nan 8.300 nan 0.000 0.552 9 K N 2.596 123.106 120.400 0.184 0.000 2.401 9 K HA 0.096 4.414 4.320 -0.003 0.000 0.278 9 K C -0.528 176.120 176.600 0.081 0.000 1.018 9 K CA -0.224 56.118 56.287 0.092 0.000 0.981 9 K CB 0.578 33.114 32.500 0.060 0.000 0.933 9 K HN 0.581 nan 8.250 nan 0.000 0.477 10 K N 5.106 125.537 120.400 0.051 0.000 2.345 10 K HA 0.269 4.587 4.320 -0.003 0.000 0.255 10 K C -0.897 175.713 176.600 0.016 0.000 0.934 10 K CA -0.776 55.532 56.287 0.034 0.000 0.801 10 K CB 0.843 33.366 32.500 0.039 0.000 1.137 10 K HN 0.358 nan 8.250 nan 0.000 0.424 11 I N 5.683 126.256 120.570 0.005 0.000 2.365 11 I HA 0.348 4.516 4.170 -0.003 0.000 0.291 11 I C 0.141 176.257 176.117 -0.002 0.000 1.004 11 I CA -0.674 60.626 61.300 -0.001 0.000 1.311 11 I CB 0.852 38.847 38.000 -0.007 0.000 1.401 11 I HN 0.636 nan 8.210 nan 0.000 0.491 12 I N 5.582 126.151 120.570 -0.001 0.000 2.608 12 I HA 0.396 4.564 4.170 -0.003 0.000 0.295 12 I C -0.839 175.276 176.117 -0.004 0.000 1.049 12 I CA -0.566 60.733 61.300 -0.002 0.000 1.063 12 I CB 2.428 40.428 38.000 0.001 0.000 1.248 12 I HN 0.596 nan 8.210 nan 0.000 0.424 13 D N 1.783 122.181 120.400 -0.005 0.000 2.759 13 D HA 0.142 4.780 4.640 -0.003 0.000 0.321 13 D C 0.462 176.759 176.300 -0.005 0.000 1.267 13 D CA -0.343 53.654 54.000 -0.005 0.000 0.933 13 D CB 0.687 41.483 40.800 -0.006 0.000 1.431 13 D HN 0.363 nan 8.370 nan 0.000 0.504 14 S N -0.816 114.881 115.700 -0.005 0.000 2.469 14 S HA -0.139 4.329 4.470 -0.003 0.000 0.238 14 S C 1.382 175.978 174.600 -0.006 0.000 0.998 14 S CA 0.714 58.911 58.200 -0.005 0.000 0.957 14 S CB -0.471 62.726 63.200 -0.004 0.000 0.764 14 S HN 0.501 nan 8.310 nan 0.000 0.514 15 R N 1.041 121.536 120.500 -0.007 0.000 2.210 15 R HA 0.447 4.785 4.340 -0.003 0.000 0.203 15 R C 1.343 177.637 176.300 -0.010 0.000 1.010 15 R CA 0.500 56.594 56.100 -0.009 0.000 1.008 15 R CB 0.061 30.354 30.300 -0.011 0.000 0.923 15 R HN 0.543 nan 8.270 nan 0.000 0.469 16 G N -0.616 108.179 108.800 -0.009 0.000 2.334 16 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.249 16 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.249 16 G C -1.306 173.588 174.900 -0.010 0.000 1.327 16 G CA -0.796 44.298 45.100 -0.010 0.000 0.979 16 G HN 0.054 nan 8.290 nan 0.000 0.471 17 S N -0.789 114.904 115.700 -0.012 0.000 2.566 17 S HA 0.844 5.312 4.470 -0.003 0.000 0.298 17 S C -0.851 173.738 174.600 -0.019 0.000 1.083 17 S CA -0.500 57.694 58.200 -0.011 0.000 0.978 17 S CB 1.894 65.091 63.200 -0.005 0.000 1.073 17 S HN 1.094 nan 8.310 nan 0.000 0.491 18 L N 2.086 123.297 121.223 -0.019 0.000 2.455 18 L HA 0.816 5.154 4.340 -0.003 0.000 0.264 18 L C -1.884 174.967 176.870 -0.033 0.000 0.968 18 L CA -0.554 54.267 54.840 -0.031 0.000 0.827 18 L CB 1.628 43.668 42.059 -0.032 0.000 1.317 18 L HN 0.513 nan 8.230 nan 0.000 0.407 19 V N 3.370 123.248 119.914 -0.059 0.000 2.638 19 V HA 0.824 4.942 4.120 -0.003 0.000 0.306 19 V C -0.430 175.577 176.094 -0.146 0.000 1.052 19 V CA -0.408 61.841 62.300 -0.085 0.000 0.885 19 V CB 1.795 33.566 31.823 -0.088 0.000 0.999 19 V HN 0.840 nan 8.190 nan 0.000 0.424 20 A N 5.908 128.633 122.820 -0.158 0.000 2.319 20 A HA 0.869 5.187 4.320 -0.003 0.000 0.310 20 A C -0.815 176.618 177.584 -0.252 0.000 1.152 20 A CA -0.433 51.501 52.037 -0.171 0.000 0.783 20 A CB 0.634 19.575 19.000 -0.099 0.000 1.184 20 A HN 0.761 nan 8.150 nan 0.000 0.474 21 I N 2.139 122.519 120.570 -0.317 0.000 2.336 21 I HA 0.315 4.483 4.170 -0.003 0.000 0.292 21 I C -0.151 175.851 176.117 -0.190 0.000 0.991 21 I CA -0.116 60.969 61.300 -0.358 0.000 1.227 21 I CB 1.607 39.309 38.000 -0.498 0.000 1.366 21 I HN 0.661 nan 8.210 nan 0.000 0.466 22 E N 6.044 126.164 120.200 -0.133 0.000 2.199 22 E HA 0.203 4.551 4.350 -0.003 0.000 0.265 22 E C -0.790 175.746 176.600 -0.106 0.000 0.882 22 E CA -0.790 55.552 56.400 -0.097 0.000 0.759 22 E CB 1.836 31.497 29.700 -0.064 0.000 1.148 22 E HN 0.592 nan 8.360 nan 0.000 0.412 23 E N 4.391 124.526 120.200 -0.108 0.000 2.529 23 E HA -0.122 4.226 4.350 -0.003 0.000 0.259 23 E C -0.171 176.371 176.600 -0.097 0.000 0.966 23 E CA -0.129 56.193 56.400 -0.130 0.000 0.937 23 E CB 0.136 29.789 29.700 -0.079 0.000 0.923 23 E HN 0.477 nan 8.360 nan 0.000 0.468 24 N N 2.355 120.980 118.700 -0.126 0.000 2.753 24 N HA -0.218 4.520 4.740 -0.003 0.000 0.251 24 N C -0.129 175.347 175.510 -0.057 0.000 1.097 24 N CA 1.769 54.776 53.050 -0.072 0.000 0.786 24 N CB -0.737 37.733 38.487 -0.029 0.000 1.137 24 N HN 0.676 nan 8.380 nan 0.000 0.566 25 K N -0.251 120.112 120.400 -0.063 0.000 2.378 25 K HA 0.132 4.450 4.320 -0.003 0.000 0.222 25 K C 1.171 177.757 176.600 -0.023 0.000 1.178 25 K CA 0.748 57.013 56.287 -0.037 0.000 0.827 25 K CB 0.003 32.485 32.500 -0.030 0.000 1.412 25 K HN 0.179 nan 8.250 nan 0.000 0.443 26 N N 1.425 120.124 118.700 -0.001 0.000 2.203 26 N HA 0.112 4.850 4.740 -0.003 0.000 0.207 26 N C 0.089 175.653 175.510 0.090 0.000 1.130 26 N CA -0.245 52.850 53.050 0.074 0.000 0.861 26 N CB -0.018 38.584 38.487 0.191 0.000 1.005 26 N HN 0.288 nan 8.380 nan 0.000 0.507 27 I N -4.656 115.886 120.570 -0.046 0.000 2.769 27 I HA 0.558 4.726 4.170 -0.003 0.000 0.298 27 I C -2.546 173.428 176.117 -0.237 0.000 1.128 27 I CA -2.491 58.711 61.300 -0.164 0.000 1.031 27 I CB 2.915 40.721 38.000 -0.324 0.000 1.235 27 I HN -0.369 nan 8.210 nan 0.000 0.423 28 P HA 0.191 nan 4.420 nan 0.000 0.255 28 P C -0.830 176.526 177.300 0.093 0.000 1.427 28 P CA 0.360 63.413 63.100 -0.078 0.000 0.863 28 P CB -0.652 30.982 31.700 -0.110 0.000 1.444 29 F N -3.966 116.008 119.950 0.039 0.000 2.745 29 F HA 0.660 5.187 4.527 0.000 0.000 0.316 29 F C -0.616 175.203 175.800 0.032 0.000 1.155 29 F CA -1.597 56.431 58.000 0.047 0.000 0.937 29 F CB 0.221 39.271 39.000 0.085 0.000 1.361 29 F HN -0.498 nan 8.300 nan 0.000 0.472 30 S N 1.202 117.075 115.700 0.288 0.000 2.537 30 S HA 0.583 5.051 4.470 -0.003 0.000 0.275 30 S C -0.268 174.498 174.600 0.276 0.000 1.272 30 S CA -0.517 57.778 58.200 0.158 0.000 1.050 30 S CB 0.581 63.841 63.200 0.101 0.000 0.961 30 S HN 0.471 nan 8.310 nan 0.000 0.496 31 I N 3.349 124.004 120.570 0.142 0.000 2.371 31 I HA 0.220 4.388 4.170 -0.003 0.000 0.290 31 I C 1.062 177.237 176.117 0.097 0.000 1.028 31 I CA 0.056 61.462 61.300 0.177 0.000 1.345 31 I CB 0.803 38.853 38.000 0.085 0.000 1.407 31 I HN 0.665 nan 8.210 nan 0.000 0.501 32 K N 4.993 125.432 120.400 0.064 0.000 2.425 32 K HA 0.249 4.567 4.320 -0.003 0.000 0.201 32 K C 0.425 177.061 176.600 0.060 0.000 1.128 32 K CA -0.107 56.145 56.287 -0.060 0.000 1.000 32 K CB 0.953 33.229 32.500 -0.372 0.000 0.961 32 K HN 0.508 nan 8.250 nan 0.000 0.555 33 R N 0.659 121.236 120.500 0.129 0.000 2.668 33 R HA 0.373 4.711 4.340 -0.003 0.000 0.272 33 R C -1.910 174.511 176.300 0.202 0.000 1.019 33 R CA -0.495 55.733 56.100 0.213 0.000 0.894 33 R CB 2.060 32.524 30.300 0.273 0.000 1.228 33 R HN -0.188 nan 8.270 nan 0.000 0.460 34 V N 5.198 125.236 119.914 0.206 0.000 2.447 34 V HA 0.405 4.523 4.120 -0.003 0.000 0.292 34 V C -1.240 174.992 176.094 0.231 0.000 1.021 34 V CA -0.643 61.762 62.300 0.175 0.000 0.850 34 V CB 1.033 32.953 31.823 0.162 0.000 1.005 34 V HN 0.729 nan 8.190 nan 0.000 0.426 35 Y N 4.564 124.947 120.300 0.139 0.000 2.587 35 Y HA 0.939 5.488 4.550 -0.002 0.000 0.337 35 Y C -1.015 174.975 175.900 0.150 0.000 1.065 35 Y CA -1.798 56.312 58.100 0.017 0.000 1.126 35 Y CB 1.772 40.220 38.460 -0.020 0.000 1.279 35 Y HN 0.629 nan 8.280 nan 0.000 0.489 36 Y N -0.069 120.418 120.300 0.312 0.000 2.552 36 Y HA 0.761 5.309 4.550 -0.003 0.000 0.337 36 Y C -1.835 174.306 175.900 0.403 0.000 1.094 36 Y CA -2.079 56.171 58.100 0.250 0.000 1.028 36 Y CB 1.204 39.750 38.460 0.144 0.000 1.321 36 Y HN 0.621 nan 8.280 nan 0.000 0.456 37 I N 4.635 125.495 120.570 0.483 0.000 2.404 37 I HA 0.655 4.823 4.170 -0.003 0.000 0.293 37 I C -0.904 175.448 176.117 0.392 0.000 0.992 37 I CA -0.716 60.761 61.300 0.294 0.000 1.149 37 I CB 1.267 39.361 38.000 0.157 0.000 1.315 37 I HN 0.717 nan 8.210 nan 0.000 0.446 38 F N 1.934 121.925 119.950 0.068 0.000 2.745 38 F HA 0.521 5.046 4.527 -0.003 0.000 0.316 38 F C -0.567 175.234 175.800 0.003 0.000 1.155 38 F CA -1.220 56.816 58.000 0.059 0.000 0.937 38 F CB 0.836 39.908 39.000 0.119 0.000 1.361 38 F HN 0.328 nan 8.300 nan 0.000 0.472 39 D N 0.650 121.132 120.400 0.136 0.000 2.708 39 D HA -0.145 4.493 4.640 -0.003 0.000 0.236 39 D C 0.140 176.372 176.300 -0.113 0.000 1.146 39 D CA 1.387 55.395 54.000 0.013 0.000 0.662 39 D CB -1.447 39.353 40.800 -0.001 0.000 1.059 39 D HN 0.996 nan 8.370 nan 0.000 0.428 40 T N -1.715 112.773 114.554 -0.110 0.000 2.900 40 T HA 0.487 4.835 4.350 -0.003 0.000 0.307 40 T C 0.512 175.153 174.700 -0.098 0.000 1.065 40 T CA -0.203 61.784 62.100 -0.189 0.000 1.105 40 T CB 2.061 70.743 68.868 -0.310 0.000 0.979 40 T HN 0.386 nan 8.240 nan 0.000 0.544 41 K N 0.196 120.532 120.400 -0.106 0.000 2.533 41 K HA 0.730 5.048 4.320 -0.003 0.000 0.284 41 K C 0.023 176.604 176.600 -0.032 0.000 1.025 41 K CA -1.025 55.234 56.287 -0.046 0.000 0.900 41 K CB 0.973 33.447 32.500 -0.042 0.000 1.519 41 K HN 1.258 nan 8.250 nan 0.000 0.432 42 G N 0.414 109.212 108.800 -0.004 0.000 2.795 42 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.664 42 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.664 42 G C -0.392 174.533 174.900 0.043 0.000 1.381 42 G CA -0.341 44.764 45.100 0.009 0.000 0.853 42 G HN 0.580 nan 8.290 nan 0.000 0.545 43 E N 0.134 120.361 120.200 0.045 0.000 2.548 43 E HA 0.137 4.485 4.350 -0.003 0.000 0.206 43 E C 0.209 176.855 176.600 0.077 0.000 1.005 43 E CA 0.008 56.450 56.400 0.070 0.000 0.951 43 E CB 0.697 30.430 29.700 0.054 0.000 1.035 43 E HN 0.478 nan 8.360 nan 0.000 0.470 44 E N 2.375 122.608 120.200 0.056 0.000 2.227 44 E HA 0.275 4.623 4.350 -0.003 0.000 0.282 44 E C -1.921 174.732 176.600 0.087 0.000 1.015 44 E CA -2.209 54.216 56.400 0.042 0.000 0.823 44 E CB 1.087 30.783 29.700 -0.007 0.000 1.081 44 E HN 0.020 nan 8.360 nan 0.000 0.396 45 P HA 0.403 nan 4.420 nan 0.000 0.293 45 P C -0.291 177.114 177.300 0.175 0.000 1.304 45 P CA -0.507 62.654 63.100 0.102 0.000 0.767 45 P CB 1.172 32.736 31.700 -0.227 0.000 1.247 46 R N -2.723 117.916 120.500 0.232 0.000 2.906 46 R HA 0.694 5.032 4.340 -0.003 0.000 0.258 46 R C 0.195 176.561 176.300 0.111 0.000 1.156 46 R CA -0.366 55.881 56.100 0.246 0.000 0.996 46 R CB 0.307 30.733 30.300 0.210 0.000 1.259 46 R HN 0.674 nan 8.270 nan 0.000 0.462 47 G N -0.143 108.632 108.800 -0.042 0.000 2.669 47 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.250 47 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.250 47 G C -0.134 174.305 174.900 -0.769 0.000 1.247 47 G CA 0.086 44.699 45.100 -0.812 0.000 0.958 47 G HN 0.922 nan 8.290 nan 0.000 0.559 48 F N 1.549 120.783 119.950 -1.194 0.000 3.056 48 F HA -0.052 4.473 4.527 -0.003 0.000 0.301 48 F C 0.795 175.706 175.800 -1.482 0.000 0.907 48 F CA 1.770 59.119 58.000 -1.085 0.000 1.113 48 F CB -2.030 36.830 39.000 -0.233 0.000 1.123 48 F HN 1.223 nan 8.300 nan 0.000 0.661 49 H N -1.584 116.406 119.070 -1.799 0.000 3.014 49 H HA 0.902 5.456 4.556 -0.004 0.000 0.337 49 H C -0.935 173.750 175.328 -1.071 0.000 1.320 49 H CA -0.793 54.523 56.048 -1.221 0.000 1.128 49 H CB 1.528 30.926 29.762 -0.606 0.000 1.862 49 H HN 0.226 nan 8.280 nan 0.000 0.536 50 A N 1.201 123.793 122.820 -0.380 0.000 2.430 50 A HA 0.578 4.896 4.320 -0.003 0.000 0.300 50 A C -1.154 176.173 177.584 -0.428 0.000 1.124 50 A CA -0.761 51.115 52.037 -0.268 0.000 0.766 50 A CB 1.714 20.744 19.000 0.051 0.000 1.328 50 A HN 0.752 nan 8.150 nan 0.000 0.424 51 H N 0.072 119.150 119.070 0.012 0.000 2.670 51 H HA 0.412 4.966 4.556 -0.003 0.000 0.361 51 H C 0.016 175.352 175.328 0.014 0.000 1.169 51 H CA -0.581 55.439 56.048 -0.046 0.000 1.198 51 H CB 2.102 31.809 29.762 -0.093 0.000 1.700 51 H HN 0.743 nan 8.280 nan 0.000 0.542 52 K N 0.581 121.040 120.400 0.098 0.000 2.244 52 K HA 0.064 4.382 4.320 -0.003 0.000 0.200 52 K C 1.037 177.715 176.600 0.131 0.000 1.052 52 K CA 0.628 56.961 56.287 0.077 0.000 0.980 52 K CB 0.543 32.996 32.500 -0.078 0.000 0.838 52 K HN 0.401 nan 8.250 nan 0.000 0.481 53 K N 0.174 120.620 120.400 0.078 0.000 2.350 53 K HA 0.123 4.441 4.320 -0.003 0.000 0.196 53 K C 0.408 176.994 176.600 -0.023 0.000 1.084 53 K CA -0.276 56.033 56.287 0.037 0.000 0.967 53 K CB 0.189 32.696 32.500 0.013 0.000 0.950 53 K HN -0.105 nan 8.250 nan 0.000 0.512 54 L N 2.886 124.066 121.223 -0.071 0.000 2.453 54 L HA 0.031 4.369 4.340 -0.003 0.000 0.272 54 L C -0.563 176.171 176.870 -0.227 0.000 1.182 54 L CA 0.662 55.376 54.840 -0.211 0.000 0.858 54 L CB 0.385 42.181 42.059 -0.439 0.000 1.120 54 L HN 0.085 nan 8.230 nan 0.000 0.474 55 E N 4.270 124.226 120.200 -0.406 0.000 2.212 55 E HA 0.540 4.888 4.350 -0.003 0.000 0.268 55 E C -1.178 174.988 176.600 -0.722 0.000 0.902 55 E CA -0.745 55.328 56.400 -0.545 0.000 0.779 55 E CB 1.829 31.096 29.700 -0.722 0.000 1.172 55 E HN 0.592 nan 8.360 nan 0.000 0.409 56 Q N 0.500 120.040 119.800 -0.433 0.000 2.511 56 Q HA 0.564 4.902 4.340 -0.003 0.000 0.289 56 Q C -1.491 174.595 176.000 0.144 0.000 1.021 56 Q CA -0.906 54.824 55.803 -0.123 0.000 0.785 56 Q CB 2.933 31.598 28.738 -0.122 0.000 1.472 56 Q HN 0.223 nan 8.270 nan 0.000 0.411 57 V N 2.274 122.361 119.914 0.288 0.000 2.443 57 V HA 0.426 4.544 4.120 -0.003 0.000 0.293 57 V C -0.841 175.316 176.094 0.104 0.000 1.021 57 V CA -0.615 61.840 62.300 0.258 0.000 0.848 57 V CB 1.360 33.393 31.823 0.350 0.000 0.998 57 V HN 0.535 nan 8.190 nan 0.000 0.424 58 L N 5.456 126.707 121.223 0.048 0.000 2.307 58 L HA 0.776 5.114 4.340 -0.003 0.000 0.282 58 L C -0.698 176.209 176.870 0.062 0.000 1.051 58 L CA -0.789 54.052 54.840 0.002 0.000 0.804 58 L CB 1.665 43.693 42.059 -0.052 0.000 1.197 58 L HN 0.333 nan 8.230 nan 0.000 0.431 59 V N 1.657 121.603 119.914 0.054 0.000 2.569 59 V HA 0.153 4.271 4.120 -0.003 0.000 0.301 59 V C -0.464 175.668 176.094 0.064 0.000 1.044 59 V CA -0.635 61.713 62.300 0.080 0.000 0.874 59 V CB 2.012 33.886 31.823 0.085 0.000 1.002 59 V HN 0.941 nan 8.190 nan 0.000 0.424 60 C N 6.437 125.776 119.300 0.064 0.000 2.227 60 C HA 0.456 4.914 4.460 -0.003 0.000 0.333 60 C C 1.592 176.617 174.990 0.057 0.000 1.145 60 C CA -0.278 58.780 59.018 0.068 0.000 1.643 60 C CB -1.414 26.358 27.740 0.054 0.000 2.185 60 C HN 0.943 nan 8.230 nan 0.000 0.497 61 L N 3.809 125.062 121.223 0.051 0.000 2.395 61 L HA 0.155 4.493 4.340 -0.003 0.000 0.218 61 L C 0.790 177.675 176.870 0.024 0.000 1.130 61 L CA 0.719 55.572 54.840 0.022 0.000 0.826 61 L CB -0.427 41.623 42.059 -0.015 0.000 0.941 61 L HN 0.728 nan 8.230 nan 0.000 0.451 62 N N -1.577 117.152 118.700 0.049 0.000 2.504 62 N HA 0.480 5.218 4.740 -0.003 0.000 0.268 62 N C -0.083 175.471 175.510 0.073 0.000 1.184 62 N CA 0.533 53.613 53.050 0.049 0.000 0.875 62 N CB 1.499 40.012 38.487 0.043 0.000 1.630 62 N HN 0.100 nan 8.380 nan 0.000 0.486 63 G N 1.109 109.946 108.800 0.062 0.000 2.528 63 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.262 63 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.262 63 G C -0.706 174.232 174.900 0.062 0.000 1.200 63 G CA 0.340 45.483 45.100 0.070 0.000 0.951 63 G HN 1.813 nan 8.290 nan 0.000 0.566 64 S N -1.795 113.947 115.700 0.070 0.000 2.615 64 S HA 0.800 5.268 4.470 -0.003 0.000 0.269 64 S C -0.307 174.297 174.600 0.007 0.000 1.161 64 S CA 0.456 58.678 58.200 0.036 0.000 0.817 64 S CB 1.537 64.749 63.200 0.020 0.000 1.131 64 S HN 2.725 nan 8.310 nan 0.000 0.467 65 C N -0.113 119.150 119.300 -0.062 0.000 3.284 65 C HA 0.833 5.291 4.460 -0.003 0.000 0.338 65 C C -1.028 173.874 174.990 -0.146 0.000 1.237 65 C CA -0.778 58.121 59.018 -0.198 0.000 1.276 65 C CB 0.971 28.430 27.740 -0.468 0.000 1.601 65 C HN 1.299 nan 8.230 nan 0.000 0.494 66 R N 1.787 122.194 120.500 -0.154 0.000 2.265 66 R HA 0.731 5.069 4.340 -0.003 0.000 0.328 66 R C -1.206 175.063 176.300 -0.052 0.000 0.969 66 R CA -0.279 55.773 56.100 -0.079 0.000 0.832 66 R CB 1.272 31.539 30.300 -0.055 0.000 1.139 66 R HN 0.792 nan 8.270 nan 0.000 0.457 67 V N 6.575 126.463 119.914 -0.044 0.000 2.472 67 V HA 0.429 4.547 4.120 -0.003 0.000 0.290 67 V C 0.237 176.329 176.094 -0.003 0.000 1.037 67 V CA -0.671 61.619 62.300 -0.016 0.000 0.908 67 V CB 1.772 33.576 31.823 -0.032 0.000 0.985 67 V HN 0.701 nan 8.190 nan 0.000 0.454 68 I N 5.605 126.183 120.570 0.014 0.000 2.389 68 I HA 0.463 4.631 4.170 -0.003 0.000 0.288 68 I C -0.760 175.370 176.117 0.021 0.000 0.999 68 I CA -0.356 60.947 61.300 0.006 0.000 1.129 68 I CB 1.546 39.545 38.000 -0.002 0.000 1.288 68 I HN 0.335 nan 8.210 nan 0.000 0.444 69 L N 5.635 126.884 121.223 0.045 0.000 2.346 69 L HA 0.558 4.896 4.340 -0.003 0.000 0.276 69 L C -0.909 176.033 176.870 0.120 0.000 1.006 69 L CA -0.590 54.292 54.840 0.070 0.000 0.817 69 L CB 2.049 44.137 42.059 0.048 0.000 1.272 69 L HN 0.484 nan 8.230 nan 0.000 0.421 70 D N 1.722 122.225 120.400 0.173 0.000 2.542 70 D HA 0.145 4.783 4.640 -0.003 0.000 0.252 70 D C -0.217 176.275 176.300 0.319 0.000 1.222 70 D CA -0.374 53.770 54.000 0.239 0.000 0.895 70 D CB 1.716 42.695 40.800 0.299 0.000 1.207 70 D HN 0.605 nan 8.370 nan 0.000 0.558 71 D N 2.358 122.932 120.400 0.291 0.000 2.340 71 D HA 0.200 4.838 4.640 -0.003 0.000 0.217 71 D C 1.445 177.939 176.300 0.324 0.000 1.081 71 D CA 0.367 54.557 54.000 0.317 0.000 0.842 71 D CB 0.113 41.028 40.800 0.192 0.000 0.934 71 D HN 0.617 nan 8.370 nan 0.000 0.511 72 G N 0.732 109.741 108.800 0.348 0.000 2.225 72 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.254 72 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.254 72 G C 0.931 175.860 174.900 0.048 0.000 0.988 72 G CA 0.419 45.575 45.100 0.092 0.000 0.625 72 G HN 0.536 nan 8.290 nan 0.000 0.527 73 N N -0.556 118.194 118.700 0.083 0.000 2.545 73 N HA 0.351 5.089 4.740 -0.003 0.000 0.190 73 N C 0.619 176.167 175.510 0.063 0.000 1.043 73 N CA 0.653 53.734 53.050 0.052 0.000 0.879 73 N CB 0.768 39.283 38.487 0.047 0.000 1.210 73 N HN 0.541 nan 8.380 nan 0.000 0.437 74 I N 0.851 121.474 120.570 0.088 0.000 2.913 74 I HA 0.397 4.565 4.170 -0.003 0.000 0.302 74 I C -1.551 174.627 176.117 0.102 0.000 1.246 74 I CA -0.784 60.564 61.300 0.080 0.000 1.010 74 I CB 2.766 40.801 38.000 0.058 0.000 1.259 74 I HN -0.106 nan 8.210 nan 0.000 0.434 75 I N 5.217 125.837 120.570 0.082 0.000 2.377 75 I HA 0.406 4.574 4.170 -0.003 0.000 0.293 75 I C -0.757 175.389 176.117 0.049 0.000 0.987 75 I CA -0.324 61.023 61.300 0.079 0.000 1.185 75 I CB 1.631 39.668 38.000 0.062 0.000 1.341 75 I HN 0.471 nan 8.210 nan 0.000 0.455 76 Q N 5.106 124.934 119.800 0.046 0.000 2.337 76 Q HA 0.418 4.756 4.340 -0.003 0.000 0.270 76 Q C -1.106 174.900 176.000 0.011 0.000 1.043 76 Q CA -0.746 55.073 55.803 0.026 0.000 0.794 76 Q CB 3.029 31.786 28.738 0.032 0.000 1.281 76 Q HN 0.520 nan 8.270 nan 0.000 0.446 77 E N 3.403 123.600 120.200 -0.005 0.000 2.165 77 E HA 0.547 4.895 4.350 -0.003 0.000 0.266 77 E C -1.409 175.179 176.600 -0.020 0.000 0.889 77 E CA -0.510 55.877 56.400 -0.023 0.000 0.756 77 E CB 0.888 30.562 29.700 -0.043 0.000 1.131 77 E HN 0.502 nan 8.360 nan 0.000 0.411 78 I N 3.177 123.734 120.570 -0.021 0.000 2.569 78 I HA 0.217 4.385 4.170 -0.003 0.000 0.290 78 I C -0.433 175.668 176.117 -0.026 0.000 1.088 78 I CA -0.632 60.657 61.300 -0.019 0.000 1.047 78 I CB 2.501 40.494 38.000 -0.011 0.000 1.237 78 I HN 0.412 nan 8.210 nan 0.000 0.421 79 T N 6.725 121.265 114.554 -0.024 0.000 2.771 79 T HA 0.536 4.884 4.350 -0.003 0.000 0.291 79 T C -0.178 174.511 174.700 -0.018 0.000 0.954 79 T CA -0.297 61.788 62.100 -0.026 0.000 1.045 79 T CB 0.405 69.260 68.868 -0.022 0.000 0.917 79 T HN 0.257 nan 8.240 nan 0.000 0.484 80 L N 4.513 125.723 121.223 -0.021 0.000 2.287 80 L HA 0.446 4.784 4.340 -0.003 0.000 0.287 80 L C 0.113 176.985 176.870 0.004 0.000 1.022 80 L CA -0.543 54.294 54.840 -0.005 0.000 0.814 80 L CB 1.058 43.116 42.059 -0.002 0.000 1.217 80 L HN 0.747 nan 8.230 nan 0.000 0.420 81 D N -0.134 120.274 120.400 0.013 0.000 2.672 81 D HA 0.068 4.706 4.640 -0.003 0.000 0.287 81 D C -0.107 176.208 176.300 0.025 0.000 1.559 81 D CA -0.163 53.849 54.000 0.020 0.000 0.796 81 D CB 0.636 41.446 40.800 0.015 0.000 1.181 81 D HN 0.206 nan 8.370 nan 0.000 0.458 82 S N 0.512 116.230 115.700 0.030 0.000 2.614 82 S HA 0.529 4.997 4.470 -0.003 0.000 0.288 82 S C -2.340 172.291 174.600 0.051 0.000 1.137 82 S CA -1.181 57.040 58.200 0.035 0.000 0.992 82 S CB 1.977 65.195 63.200 0.030 0.000 1.026 82 S HN -0.244 nan 8.310 nan 0.000 0.486 83 P HA 0.106 nan 4.420 nan 0.000 0.228 83 P C 0.821 178.182 177.300 0.101 0.000 1.151 83 P CA 0.668 63.802 63.100 0.055 0.000 0.770 83 P CB 0.061 31.775 31.700 0.023 0.000 0.786 84 A N -1.139 121.748 122.820 0.113 0.000 2.251 84 A HA 0.184 4.502 4.320 -0.003 0.000 0.209 84 A C 0.683 178.401 177.584 0.223 0.000 1.187 84 A CA 0.323 52.470 52.037 0.184 0.000 0.823 84 A CB -0.184 18.885 19.000 0.115 0.000 0.846 84 A HN 0.040 nan 8.150 nan 0.000 0.486 85 V N 0.005 120.013 119.914 0.156 0.000 2.495 85 V HA 0.651 4.769 4.120 -0.003 0.000 0.298 85 V C 0.514 176.681 176.094 0.122 0.000 1.031 85 V CA -0.212 62.124 62.300 0.060 0.000 0.871 85 V CB 1.463 33.294 31.823 0.012 0.000 0.988 85 V HN 0.359 nan 8.190 nan 0.000 0.432 86 G N 3.232 112.040 108.800 0.014 0.000 2.453 86 G HA2 0.687 4.645 3.960 -0.003 0.000 0.323 86 G HA3 0.687 4.645 3.960 -0.003 0.000 0.323 86 G C -1.722 173.195 174.900 0.028 0.000 1.198 86 G CA -0.617 44.573 45.100 0.150 0.000 0.959 86 G HN 0.521 nan 8.290 nan 0.000 0.482 87 L N 1.433 122.702 121.223 0.077 0.000 2.343 87 L HA 0.428 4.766 4.340 -0.003 0.000 0.278 87 L C -0.988 175.952 176.870 0.116 0.000 0.996 87 L CA -1.006 53.870 54.840 0.061 0.000 0.831 87 L CB 1.416 43.485 42.059 0.016 0.000 1.232 87 L HN 0.565 nan 8.230 nan 0.000 0.413 88 Y N 5.011 125.332 120.300 0.034 0.000 2.436 88 Y HA 0.472 5.021 4.550 -0.001 0.000 0.336 88 Y C -0.580 175.358 175.900 0.065 0.000 1.049 88 Y CA -0.325 57.825 58.100 0.083 0.000 1.294 88 Y CB 0.848 39.361 38.460 0.088 0.000 1.179 88 Y HN 0.299 nan 8.280 nan 0.000 0.520 89 V N 8.082 127.620 119.914 -0.627 0.000 2.266 89 V HA 0.411 4.529 4.120 -0.003 0.000 0.271 89 V C 0.775 176.410 176.094 -0.765 0.000 1.032 89 V CA -0.420 61.572 62.300 -0.514 0.000 0.806 89 V CB 0.383 32.036 31.823 -0.282 0.000 1.052 89 V HN 1.053 nan 8.190 nan 0.000 0.449 90 G N 5.558 113.879 108.800 -0.799 0.000 2.611 90 G HA2 0.452 4.410 3.960 -0.003 0.000 0.273 90 G HA3 0.452 4.410 3.960 -0.003 0.000 0.273 90 G C -2.657 172.191 174.900 -0.086 0.000 1.305 90 G CA -1.128 43.727 45.100 -0.408 0.000 1.010 90 G HN 0.502 nan 8.290 nan 0.000 0.509 91 P HA 0.322 nan 4.420 nan 0.000 0.271 91 P C 0.242 177.660 177.300 0.197 0.000 1.218 91 P CA 1.252 64.421 63.100 0.116 0.000 0.780 91 P CB 1.211 32.989 31.700 0.130 0.000 0.901 92 A N 0.455 123.449 122.820 0.290 0.000 2.925 92 A HA -0.096 4.222 4.320 -0.003 0.000 0.265 92 A C -0.051 177.813 177.584 0.468 0.000 1.419 92 A CA 0.706 53.008 52.037 0.443 0.000 0.807 92 A CB -2.354 16.870 19.000 0.374 0.000 1.043 92 A HN 0.288 nan 8.150 nan 0.000 0.600 93 V N 0.791 120.867 119.914 0.270 0.000 2.482 93 V HA 0.455 4.573 4.120 -0.003 0.000 0.295 93 V C 0.322 176.395 176.094 -0.035 0.000 1.026 93 V CA -0.681 61.718 62.300 0.165 0.000 0.856 93 V CB 1.749 33.622 31.823 0.083 0.000 1.001 93 V HN 0.665 nan 8.190 nan 0.000 0.424 94 W N 6.744 127.705 121.300 -0.564 0.000 2.238 94 W HA 0.488 5.146 4.660 -0.003 0.000 0.321 94 W C -0.421 175.908 176.519 -0.317 0.000 1.293 94 W CA 0.242 57.182 57.345 -0.675 0.000 1.204 94 W CB 1.062 29.824 29.460 -1.164 0.000 1.167 94 W HN 0.926 nan 8.180 nan 0.000 0.553 95 H N 1.674 120.259 119.070 -0.808 0.000 2.895 95 H HA 0.622 5.177 4.556 -0.003 0.000 0.373 95 H C -1.741 173.083 175.328 -0.841 0.000 1.174 95 H CA -0.858 54.836 56.048 -0.590 0.000 1.144 95 H CB 1.925 31.459 29.762 -0.380 0.000 1.793 95 H HN 0.410 nan 8.280 nan 0.000 0.551 96 E N 2.438 122.333 120.200 -0.509 0.000 2.356 96 E HA 0.424 4.772 4.350 -0.003 0.000 0.275 96 E C -1.228 175.254 176.600 -0.197 0.000 0.904 96 E CA -1.043 54.966 56.400 -0.652 0.000 0.757 96 E CB 2.921 32.112 29.700 -0.848 0.000 1.232 96 E HN 0.556 nan 8.360 nan 0.000 0.442 97 M N 2.501 121.971 119.600 -0.216 0.000 2.259 97 M HA 0.455 4.933 4.480 -0.003 0.000 0.304 97 M C -0.846 175.273 176.300 -0.301 0.000 1.019 97 M CA -0.495 54.707 55.300 -0.163 0.000 0.922 97 M CB 1.713 34.273 32.600 -0.067 0.000 1.600 97 M HN 0.420 nan 8.290 nan 0.000 0.433 98 H N 0.563 119.478 119.070 -0.257 0.000 2.907 98 H HA 0.294 4.848 4.556 -0.004 0.000 0.361 98 H C -0.895 174.293 175.328 -0.233 0.000 1.194 98 H CA -0.679 55.294 56.048 -0.125 0.000 1.152 98 H CB 1.675 31.419 29.762 -0.029 0.000 1.867 98 H HN 0.665 nan 8.280 nan 0.000 0.561 99 D N 0.791 121.260 120.400 0.114 0.000 2.737 99 D HA -0.192 4.446 4.640 -0.003 0.000 0.238 99 D C -0.784 175.532 176.300 0.026 0.000 1.157 99 D CA 0.866 54.912 54.000 0.077 0.000 0.694 99 D CB -1.588 39.236 40.800 0.040 0.000 1.021 99 D HN 0.250 nan 8.370 nan 0.000 0.420 100 F N 0.891 120.890 119.950 0.081 0.000 2.456 100 F HA 0.150 4.675 4.527 -0.004 0.000 0.358 100 F C 1.696 177.532 175.800 0.059 0.000 1.095 100 F CA -0.460 57.582 58.000 0.069 0.000 1.216 100 F CB 0.666 39.705 39.000 0.064 0.000 1.125 100 F HN -0.071 nan 8.300 nan 0.000 0.549 101 S N 0.973 116.809 115.700 0.226 0.000 2.584 101 S HA 0.050 4.518 4.470 -0.003 0.000 0.270 101 S C 1.244 175.940 174.600 0.161 0.000 1.346 101 S CA -0.268 58.024 58.200 0.154 0.000 1.018 101 S CB 1.108 64.373 63.200 0.108 0.000 0.899 101 S HN 0.751 nan 8.310 nan 0.000 0.542 102 S N 0.532 116.299 115.700 0.112 0.000 2.419 102 S HA -0.160 4.308 4.470 -0.003 0.000 0.233 102 S C 0.936 175.591 174.600 0.093 0.000 1.016 102 S CA 0.968 59.223 58.200 0.091 0.000 0.974 102 S CB -0.756 62.483 63.200 0.066 0.000 0.786 102 S HN 0.922 nan 8.310 nan 0.000 0.492 103 D N 0.256 120.713 120.400 0.095 0.000 2.342 103 D HA 0.174 4.812 4.640 -0.003 0.000 0.221 103 D C 0.454 176.826 176.300 0.118 0.000 1.101 103 D CA -0.623 53.433 54.000 0.094 0.000 0.837 103 D CB -1.171 39.671 40.800 0.070 0.000 0.938 103 D HN 0.386 nan 8.370 nan 0.000 0.508 104 C N 0.624 120.019 119.300 0.158 0.000 2.679 104 C HA 0.392 4.850 4.460 -0.003 0.000 0.417 104 C C 0.131 175.249 174.990 0.214 0.000 1.302 104 C CA -0.111 59.029 59.018 0.203 0.000 1.973 104 C CB -0.084 27.855 27.740 0.332 0.000 2.715 104 C HN 0.207 nan 8.230 nan 0.000 0.628 105 V N 7.509 127.543 119.914 0.200 0.000 2.482 105 V HA 0.404 4.522 4.120 -0.003 0.000 0.295 105 V C -0.257 175.963 176.094 0.210 0.000 1.026 105 V CA -0.324 62.100 62.300 0.207 0.000 0.856 105 V CB 1.383 33.276 31.823 0.117 0.000 1.001 105 V HN 0.916 nan 8.190 nan 0.000 0.424 106 M N 6.720 126.486 119.600 0.277 0.000 2.167 106 M HA 0.663 5.141 4.480 -0.003 0.000 0.333 106 M C -0.905 175.516 176.300 0.201 0.000 1.030 106 M CA -0.093 55.351 55.300 0.240 0.000 0.963 106 M CB 1.402 34.207 32.600 0.343 0.000 1.589 106 M HN 0.726 nan 8.290 nan 0.000 0.431 107 M N 5.568 125.232 119.600 0.106 0.000 2.364 107 M HA 0.755 5.233 4.480 -0.003 0.000 0.334 107 M C -1.853 174.399 176.300 -0.079 0.000 1.107 107 M CA -0.686 54.648 55.300 0.056 0.000 0.988 107 M CB 1.360 33.978 32.600 0.030 0.000 1.673 107 M HN 0.582 nan 8.290 nan 0.000 0.441 108 V N 5.605 125.353 119.914 -0.277 0.000 2.588 108 V HA 0.456 4.574 4.120 -0.003 0.000 0.304 108 V C -0.917 175.021 176.094 -0.259 0.000 1.042 108 V CA -0.788 61.272 62.300 -0.401 0.000 0.877 108 V CB 1.883 33.150 31.823 -0.928 0.000 0.996 108 V HN 0.770 nan 8.190 nan 0.000 0.425 109 L N 4.331 125.537 121.223 -0.029 0.000 2.264 109 L HA 0.833 5.171 4.340 -0.003 0.000 0.289 109 L C 0.381 177.406 176.870 0.258 0.000 1.044 109 L CA 0.090 55.008 54.840 0.130 0.000 0.807 109 L CB 1.410 43.560 42.059 0.151 0.000 1.192 109 L HN 0.790 nan 8.230 nan 0.000 0.425 110 A N 1.277 124.235 122.820 0.230 0.000 2.365 110 A HA 0.581 4.899 4.320 -0.003 0.000 0.318 110 A C 0.699 178.331 177.584 0.080 0.000 1.091 110 A CA -0.095 52.001 52.037 0.099 0.000 0.763 110 A CB 1.419 20.491 19.000 0.120 0.000 1.248 110 A HN 0.758 nan 8.150 nan 0.000 0.442 111 S N 0.438 115.971 115.700 -0.278 0.000 2.515 111 S HA 0.063 4.531 4.470 -0.003 0.000 0.231 111 S C 0.308 174.828 174.600 -0.134 0.000 0.987 111 S CA 1.200 59.289 58.200 -0.184 0.000 0.936 111 S CB -0.123 62.780 63.200 -0.495 0.000 0.766 111 S HN 0.766 nan 8.310 nan 0.000 0.528 112 D N -1.267 119.042 120.400 -0.152 0.000 2.643 112 D HA 0.356 4.994 4.640 -0.003 0.000 0.283 112 D C -1.251 174.986 176.300 -0.105 0.000 1.242 112 D CA -0.885 52.989 54.000 -0.210 0.000 0.863 112 D CB 0.880 41.589 40.800 -0.152 0.000 1.382 112 D HN 0.152 nan 8.370 nan 0.000 0.444 113 Y N 0.253 120.580 120.300 0.045 0.000 2.330 113 Y HA 0.099 4.648 4.550 -0.003 0.000 0.341 113 Y C 0.507 176.461 175.900 0.089 0.000 1.278 113 Y CA -0.645 57.501 58.100 0.078 0.000 1.453 113 Y CB 0.384 38.883 38.460 0.066 0.000 1.342 113 Y HN 0.266 nan 8.280 nan 0.000 0.590 114 Y N 2.536 122.945 120.300 0.182 0.000 2.717 114 Y HA 0.015 4.563 4.550 -0.004 0.000 0.330 114 Y C -0.427 175.522 175.900 0.080 0.000 1.217 114 Y CA -0.132 58.015 58.100 0.080 0.000 1.506 114 Y CB 0.180 38.649 38.460 0.015 0.000 1.268 114 Y HN 0.490 nan 8.280 nan 0.000 0.561 115 D N 5.541 125.647 120.400 -0.491 0.000 2.323 115 D HA 0.118 4.756 4.640 -0.003 0.000 0.242 115 D C 0.317 176.350 176.300 -0.445 0.000 1.347 115 D CA -0.337 53.415 54.000 -0.414 0.000 0.988 115 D CB 0.635 41.361 40.800 -0.123 0.000 1.314 115 D HN 0.819 nan 8.370 nan 0.000 0.564 116 E N 0.807 120.566 120.200 -0.734 0.000 2.267 116 E HA -0.153 4.195 4.350 -0.003 0.000 0.197 116 E C 1.360 177.819 176.600 -0.235 0.000 0.998 116 E CA 1.412 57.440 56.400 -0.619 0.000 0.830 116 E CB 0.360 29.743 29.700 -0.529 0.000 0.751 116 E HN 0.600 nan 8.360 nan 0.000 0.491 117 T N -2.007 112.464 114.554 -0.137 0.000 3.118 117 T HA -0.085 4.263 4.350 -0.003 0.000 0.260 117 T C 1.143 175.852 174.700 0.014 0.000 1.139 117 T CA 0.873 62.941 62.100 -0.054 0.000 1.085 117 T CB 0.127 68.963 68.868 -0.053 0.000 0.934 117 T HN -0.101 nan 8.240 nan 0.000 0.518 118 D N -0.037 120.416 120.400 0.089 0.000 2.368 118 D HA 0.131 4.769 4.640 -0.003 0.000 0.218 118 D C -1.009 175.424 176.300 0.221 0.000 1.112 118 D CA -0.498 53.581 54.000 0.132 0.000 0.834 118 D CB -0.135 40.730 40.800 0.108 0.000 0.953 118 D HN 0.404 nan 8.370 nan 0.000 0.505 119 Y N 0.649 120.913 120.300 -0.060 0.000 2.404 119 Y HA 0.363 4.911 4.550 -0.003 0.000 0.344 119 Y C 0.389 176.226 175.900 -0.104 0.000 0.970 119 Y CA -0.914 57.094 58.100 -0.153 0.000 1.180 119 Y CB 0.589 38.904 38.460 -0.241 0.000 1.138 119 Y HN -0.115 nan 8.280 nan 0.000 0.510 120 I N 5.131 125.710 120.570 0.015 0.000 2.322 120 I HA 0.253 4.421 4.170 -0.003 0.000 0.292 120 I C 0.894 177.142 176.117 0.217 0.000 1.060 120 I CA -0.004 61.357 61.300 0.101 0.000 1.309 120 I CB 0.736 38.810 38.000 0.123 0.000 1.415 120 I HN 0.561 nan 8.210 nan 0.000 0.492 121 R N 4.080 124.720 120.500 0.234 0.000 2.362 121 R HA 0.141 4.479 4.340 -0.003 0.000 0.227 121 R C -0.383 176.167 176.300 0.417 0.000 0.905 121 R CA -0.031 56.246 56.100 0.295 0.000 1.067 121 R CB 0.203 30.619 30.300 0.194 0.000 1.078 121 R HN 0.573 nan 8.270 nan 0.000 0.516 122 Q N -0.558 119.487 119.800 0.408 0.000 2.325 122 Q HA 0.124 4.462 4.340 -0.003 0.000 0.270 122 Q C -0.366 175.803 176.000 0.282 0.000 1.020 122 Q CA -0.428 55.576 55.803 0.335 0.000 0.785 122 Q CB 1.350 30.200 28.738 0.186 0.000 1.259 122 Q HN 0.045 nan 8.270 nan 0.000 0.452 123 Y N 2.970 123.248 120.300 -0.037 0.000 2.139 123 Y HA -0.343 4.205 4.550 -0.004 0.000 0.282 123 Y C 0.961 176.791 175.900 -0.115 0.000 1.179 123 Y CA 2.314 60.106 58.100 -0.513 0.000 1.161 123 Y CB 0.355 38.394 38.460 -0.701 0.000 0.970 123 Y HN 0.709 nan 8.280 nan 0.000 0.511 124 D N -0.414 119.950 120.400 -0.059 0.000 2.178 124 D HA -0.168 4.470 4.640 -0.003 0.000 0.201 124 D C 1.657 177.895 176.300 -0.102 0.000 0.980 124 D CA 1.141 55.081 54.000 -0.100 0.000 0.842 124 D CB -0.315 40.487 40.800 0.002 0.000 0.948 124 D HN 0.436 nan 8.370 nan 0.000 0.472 125 N N 0.222 118.918 118.700 -0.006 0.000 2.270 125 N HA -0.096 4.642 4.740 -0.003 0.000 0.181 125 N C 1.610 177.151 175.510 0.052 0.000 1.016 125 N CA 0.164 53.234 53.050 0.034 0.000 0.870 125 N CB -0.396 38.138 38.487 0.078 0.000 0.979 125 N HN 0.224 nan 8.380 nan 0.000 0.431 126 F N 2.525 122.421 119.950 -0.090 0.000 2.102 126 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 126 F C 1.892 177.623 175.800 -0.116 0.000 1.105 126 F CA 1.345 59.318 58.000 -0.045 0.000 1.239 126 F CB -0.078 38.894 39.000 -0.046 0.000 0.991 126 F HN -0.199 nan 8.300 nan 0.000 0.474 127 K N 1.127 121.103 120.400 -0.706 0.000 2.057 127 K HA -0.154 4.164 4.320 -0.003 0.000 0.207 127 K C 2.015 178.371 176.600 -0.407 0.000 1.049 127 K CA 1.672 57.522 56.287 -0.727 0.000 0.931 127 K CB -0.522 31.637 32.500 -0.568 0.000 0.714 127 K HN 0.408 nan 8.250 nan 0.000 0.440 128 K N -0.282 119.982 120.400 -0.227 0.000 2.057 128 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 128 K C 2.201 178.753 176.600 -0.079 0.000 1.049 128 K CA 1.173 57.389 56.287 -0.119 0.000 0.931 128 K CB -0.352 32.120 32.500 -0.046 0.000 0.714 128 K HN 0.070 nan 8.250 nan 0.000 0.440 129 Y N 2.048 122.238 120.300 -0.182 0.000 2.128 129 Y HA -0.256 4.292 4.550 -0.004 0.000 0.284 129 Y C 1.936 177.737 175.900 -0.165 0.000 1.154 129 Y CA 1.211 59.236 58.100 -0.126 0.000 1.149 129 Y CB -0.185 38.240 38.460 -0.057 0.000 0.976 129 Y HN -0.067 nan 8.280 nan 0.000 0.505 130 I N 0.287 120.639 120.570 -0.364 0.000 2.163 130 I HA -0.318 3.850 4.170 -0.003 0.000 0.243 130 I C 2.682 178.611 176.117 -0.313 0.000 1.085 130 I CA 1.599 62.646 61.300 -0.422 0.000 1.347 130 I CB -1.908 35.769 38.000 -0.539 0.000 1.044 130 I HN 0.343 nan 8.210 nan 0.000 0.408 131 A N 1.152 123.817 122.820 -0.259 0.000 1.917 131 A HA -0.290 4.028 4.320 -0.003 0.000 0.219 131 A C 2.433 179.919 177.584 -0.162 0.000 1.182 131 A CA 2.369 54.298 52.037 -0.179 0.000 0.633 131 A CB -0.694 18.220 19.000 -0.144 0.000 0.819 131 A HN 0.541 nan 8.150 nan 0.000 0.448 132 K N -0.218 120.076 120.400 -0.177 0.000 2.026 132 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 132 K C 1.841 178.327 176.600 -0.190 0.000 1.048 132 K CA 1.816 58.012 56.287 -0.151 0.000 0.929 132 K CB -0.432 32.002 32.500 -0.110 0.000 0.713 132 K HN 0.435 nan 8.250 nan 0.000 0.439 133 I N 1.951 122.337 120.570 -0.306 0.000 2.208 133 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 133 I C 1.716 177.735 176.117 -0.162 0.000 1.097 133 I CA 1.182 62.319 61.300 -0.272 0.000 1.363 133 I CB -0.509 37.276 38.000 -0.359 0.000 1.051 133 I HN 0.311 nan 8.210 nan 0.000 0.413 134 N N 0.964 119.571 118.700 -0.154 0.000 2.334 134 N HA -0.086 4.652 4.740 -0.003 0.000 0.187 134 N C 0.374 175.838 175.510 -0.078 0.000 1.016 134 N CA 0.968 53.956 53.050 -0.104 0.000 0.879 134 N CB -0.307 38.120 38.487 -0.100 0.000 0.965 134 N HN 0.324 nan 8.380 nan 0.000 0.438 135 L N 0.000 121.175 121.223 -0.079 0.000 2.949 135 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 135 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 135 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502