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 1jfm_1_C DATA FIRST_RESID 1 DATA SEQUENCE DAHSLRcNLT IKDPTPADPL WYEAKcFVGE ILILHLSNIN KTMTSGDPGE DATA SEQUENCE TANATEVKKc LTQPLKNLCQ KLRNKVSNTK VDTHKTNGYP HLQVTMIYPQ DATA SEQUENCE SQGRTPSATW EFNISDSYFF TFYTENMSWR SANDESGVIM NKWKDDGEFV DATA SEQUENCE KQLKFLIHEc SQKMDEFLKQ SKEK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 A N 0.617 123.392 122.820 -0.076 0.000 2.512 2 A HA 0.636 4.955 4.320 -0.000 0.000 0.294 2 A C -1.382 176.140 177.584 -0.103 0.000 1.054 2 A CA -0.387 51.611 52.037 -0.065 0.000 0.756 2 A CB 1.987 20.946 19.000 -0.068 0.000 1.293 2 A HN 0.115 nan 8.150 nan 0.000 0.395 3 H N -0.004 119.062 119.070 -0.007 0.000 2.918 3 H HA 0.843 5.398 4.556 -0.000 0.000 0.303 3 H C -0.395 174.943 175.328 0.016 0.000 1.380 3 H CA 0.217 56.272 56.048 0.011 0.000 1.134 3 H CB 2.127 31.902 29.762 0.021 0.000 1.842 3 H HN 1.293 nan 8.280 nan 0.000 0.533 4 S N 0.105 115.944 115.700 0.232 0.000 2.656 4 S HA 0.491 4.960 4.470 -0.000 0.000 0.273 4 S C -1.387 173.255 174.600 0.071 0.000 1.168 4 S CA -0.998 57.267 58.200 0.108 0.000 0.817 4 S CB 1.792 65.024 63.200 0.053 0.000 1.146 4 S HN 0.490 nan 8.310 nan 0.000 0.475 5 L N 1.338 122.606 121.223 0.076 0.000 2.257 5 L HA 0.607 4.947 4.340 -0.000 0.000 0.290 5 L C -0.515 176.283 176.870 -0.119 0.000 1.044 5 L CA -0.564 54.283 54.840 0.012 0.000 0.810 5 L CB 0.626 42.720 42.059 0.058 0.000 1.193 5 L HN 0.725 nan 8.230 nan 0.000 0.425 6 R N 3.891 124.230 120.500 -0.268 0.000 2.637 6 R HA 0.594 4.934 4.340 -0.000 0.000 0.291 6 R C -1.410 174.466 176.300 -0.707 0.000 0.963 6 R CA -0.649 55.196 56.100 -0.425 0.000 0.901 6 R CB 2.081 32.193 30.300 -0.314 0.000 1.160 6 R HN 0.556 nan 8.270 nan 0.000 0.457 7 c N 1.667 119.949 118.600 -0.530 0.000 2.396 7 c HA 0.386 4.956 4.570 -0.000 0.000 0.321 7 c C -0.508 173.401 174.090 -0.302 0.000 1.233 7 c CA -0.949 55.110 56.329 -0.451 0.000 1.440 7 c CB 0.959 43.274 42.510 -0.325 0.000 2.110 7 c HN 0.849 nan 8.230 nan 0.000 0.473 8 N N 2.779 121.354 118.700 -0.207 0.000 2.476 8 N HA 0.553 5.293 4.740 -0.000 0.000 0.257 8 N C -1.340 174.183 175.510 0.021 0.000 0.970 8 N CA -0.628 52.390 53.050 -0.053 0.000 0.938 8 N CB 1.084 39.599 38.487 0.047 0.000 1.144 8 N HN 0.347 nan 8.380 nan 0.000 0.500 9 L N 1.886 123.135 121.223 0.043 0.000 2.307 9 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 9 L C 0.336 177.287 176.870 0.135 0.000 1.051 9 L CA -0.150 54.748 54.840 0.098 0.000 0.804 9 L CB 1.546 43.677 42.059 0.120 0.000 1.197 9 L HN 0.435 nan 8.230 nan 0.000 0.431 10 T N 4.463 119.116 114.554 0.164 0.000 2.840 10 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 10 T C -0.278 174.558 174.700 0.227 0.000 0.991 10 T CA -0.189 62.042 62.100 0.219 0.000 0.964 10 T CB 0.722 69.711 68.868 0.202 0.000 0.954 10 T HN 0.261 nan 8.240 nan 0.000 0.438 11 I N 4.001 124.750 120.570 0.298 0.000 2.410 11 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 11 I C 0.242 176.525 176.117 0.278 0.000 1.009 11 I CA -0.747 60.733 61.300 0.300 0.000 1.111 11 I CB 1.476 39.673 38.000 0.328 0.000 1.262 11 I HN 0.423 nan 8.210 nan 0.000 0.443 12 K N 3.946 124.459 120.400 0.189 0.000 2.082 12 K HA 0.688 5.007 4.320 -0.000 0.000 0.246 12 K C -1.349 175.371 176.600 0.200 0.000 1.061 12 K CA -1.020 55.318 56.287 0.086 0.000 0.952 12 K CB 1.025 33.465 32.500 -0.100 0.000 1.513 12 K HN 0.310 nan 8.250 nan 0.000 0.631 13 D N 0.805 121.284 120.400 0.132 0.000 2.859 13 D HA 0.391 5.031 4.640 -0.000 0.000 0.223 13 D C -2.550 173.797 176.300 0.078 0.000 1.218 13 D CA -0.901 53.182 54.000 0.139 0.000 0.850 13 D CB 2.059 42.922 40.800 0.106 0.000 1.656 13 D HN 0.197 nan 8.370 nan 0.000 0.484 14 P HA 0.800 nan 4.420 nan 0.000 0.317 14 P C -1.347 175.966 177.300 0.022 0.000 1.301 14 P CA -0.490 62.641 63.100 0.052 0.000 0.799 14 P CB 1.238 32.989 31.700 0.085 0.000 1.344 15 T N -5.488 109.078 114.554 0.021 0.000 3.101 15 T HA 0.080 4.430 4.350 -0.000 0.000 0.354 15 T C -2.826 171.881 174.700 0.012 0.000 1.801 15 T CA -0.956 61.151 62.100 0.011 0.000 1.034 15 T CB -0.987 67.879 68.868 -0.002 0.000 1.882 15 T HN 0.165 nan 8.240 nan 0.000 0.525 16 P HA -0.182 nan 4.420 nan 0.000 0.226 16 P C 0.874 178.178 177.300 0.007 0.000 1.148 16 P CA 1.560 64.665 63.100 0.009 0.000 0.792 16 P CB -0.727 30.977 31.700 0.006 0.000 0.839 17 A N -1.095 121.730 122.820 0.007 0.000 2.359 17 A HA 0.098 4.418 4.320 -0.000 0.000 0.240 17 A C -0.142 177.446 177.584 0.006 0.000 1.306 17 A CA -0.069 51.971 52.037 0.005 0.000 0.898 17 A CB -0.568 18.434 19.000 0.004 0.000 0.956 17 A HN 0.162 nan 8.150 nan 0.000 0.497 18 D N -0.456 119.949 120.400 0.008 0.000 4.736 18 D HA -0.093 4.547 4.640 -0.000 0.000 0.234 18 D C -2.667 173.643 176.300 0.016 0.000 1.210 18 D CA 0.570 54.573 54.000 0.005 0.000 1.126 18 D CB -0.896 39.900 40.800 -0.006 0.000 0.669 18 D HN 0.340 nan 8.370 nan 0.000 0.319 19 P HA -0.024 nan 4.420 nan 0.000 0.235 19 P C 0.553 177.898 177.300 0.074 0.000 1.670 19 P CA -0.004 63.147 63.100 0.086 0.000 1.017 19 P CB -0.107 31.658 31.700 0.109 0.000 1.945 20 L N 2.256 123.490 121.223 0.019 0.000 2.536 20 L HA 0.144 4.484 4.340 -0.000 0.000 0.242 20 L C 1.621 178.500 176.870 0.016 0.000 1.280 20 L CA -0.595 54.196 54.840 -0.082 0.000 1.221 20 L CB -0.389 41.615 42.059 -0.091 0.000 1.449 20 L HN 0.387 nan 8.230 nan 0.000 0.405 21 W N 2.657 123.973 121.300 0.027 0.000 2.848 21 W HA -0.082 4.577 4.660 -0.000 0.000 0.241 21 W C -0.310 176.336 176.519 0.212 0.000 1.289 21 W CA -0.170 57.243 57.345 0.113 0.000 1.396 21 W CB -0.773 28.770 29.460 0.139 0.000 1.138 21 W HN 0.399 nan 8.180 nan 0.000 0.677 22 Y N -0.548 119.530 120.300 -0.371 0.000 2.573 22 Y HA 0.557 5.107 4.550 -0.000 0.000 0.328 22 Y C -1.949 173.754 175.900 -0.329 0.000 1.170 22 Y CA -2.202 55.655 58.100 -0.405 0.000 1.078 22 Y CB 0.544 38.525 38.460 -0.798 0.000 1.341 22 Y HN 0.051 nan 8.280 nan 0.000 0.459 23 E N 3.413 123.582 120.200 -0.050 0.000 2.334 23 E HA 0.737 5.087 4.350 -0.000 0.000 0.280 23 E C -1.921 174.715 176.600 0.060 0.000 0.899 23 E CA -0.727 55.597 56.400 -0.127 0.000 0.813 23 E CB 1.396 31.056 29.700 -0.066 0.000 1.318 23 E HN 1.108 nan 8.360 nan 0.000 0.399 24 A N 4.752 127.605 122.820 0.055 0.000 2.317 24 A HA 0.663 4.983 4.320 -0.000 0.000 0.327 24 A C -0.838 176.793 177.584 0.079 0.000 1.178 24 A CA -0.661 51.419 52.037 0.073 0.000 0.817 24 A CB 1.196 20.238 19.000 0.070 0.000 1.189 24 A HN 0.472 nan 8.150 nan 0.000 0.489 25 K N 2.422 122.874 120.400 0.088 0.000 2.637 25 K HA 0.503 4.823 4.320 -0.000 0.000 0.248 25 K C -1.608 174.951 176.600 -0.069 0.000 0.971 25 K CA -0.376 56.001 56.287 0.150 0.000 0.858 25 K CB 1.149 33.821 32.500 0.287 0.000 1.170 25 K HN 0.761 nan 8.250 nan 0.000 0.443 26 c N 3.858 122.380 118.600 -0.130 0.000 2.399 26 c HA 0.817 5.387 4.570 -0.000 0.000 0.348 26 c C -0.685 173.238 174.090 -0.278 0.000 1.183 26 c CA -0.561 55.531 56.329 -0.395 0.000 2.023 26 c CB -0.190 42.153 42.510 -0.278 0.000 2.361 26 c HN 0.868 nan 8.230 nan 0.000 0.521 27 F N -1.330 118.578 119.950 -0.070 0.000 2.858 27 F HA 0.681 5.208 4.527 -0.000 0.000 0.319 27 F C -1.393 174.373 175.800 -0.057 0.000 1.166 27 F CA -1.209 56.754 58.000 -0.061 0.000 0.899 27 F CB 0.932 39.898 39.000 -0.056 0.000 1.332 27 F HN 0.166 nan 8.300 nan 0.000 0.461 28 V N 2.254 122.352 119.914 0.306 0.000 2.340 28 V HA 0.609 4.729 4.120 -0.000 0.000 0.277 28 V C 0.612 176.646 176.094 -0.101 0.000 1.017 28 V CA 0.173 62.551 62.300 0.130 0.000 0.820 28 V CB 0.111 32.082 31.823 0.247 0.000 1.028 28 V HN 1.572 nan 8.190 nan 0.000 0.436 29 G N 4.856 113.461 108.800 -0.326 0.000 3.879 29 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.318 29 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.318 29 G C 0.528 175.299 174.900 -0.215 0.000 1.344 29 G CA 0.878 45.641 45.100 -0.562 0.000 1.024 29 G HN 0.630 nan 8.290 nan 0.000 0.681 30 E N 0.019 120.141 120.200 -0.130 0.000 2.715 30 E HA 0.333 4.683 4.350 -0.000 0.000 0.224 30 E C 0.096 176.662 176.600 -0.056 0.000 0.962 30 E CA -0.216 56.106 56.400 -0.130 0.000 1.145 30 E CB 0.978 30.631 29.700 -0.079 0.000 1.083 30 E HN 0.547 nan 8.360 nan 0.000 0.506 31 I N 2.526 123.109 120.570 0.021 0.000 2.312 31 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 31 I C 0.024 176.213 176.117 0.119 0.000 1.031 31 I CA -0.508 60.839 61.300 0.078 0.000 1.293 31 I CB 1.060 39.148 38.000 0.147 0.000 1.403 31 I HN 0.004 nan 8.210 nan 0.000 0.484 32 L N 7.190 128.461 121.223 0.079 0.000 2.361 32 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 32 L C 0.735 177.638 176.870 0.054 0.000 1.113 32 L CA 0.258 55.158 54.840 0.100 0.000 0.849 32 L CB 0.868 42.956 42.059 0.049 0.000 1.155 32 L HN 0.741 nan 8.230 nan 0.000 0.452 33 I N 5.631 126.215 120.570 0.024 0.000 3.854 33 I HA 0.177 4.347 4.170 -0.000 0.000 0.312 33 I C 0.008 176.078 176.117 -0.078 0.000 1.273 33 I CA 0.231 61.473 61.300 -0.096 0.000 1.298 33 I CB 0.521 38.382 38.000 -0.232 0.000 1.071 33 I HN 0.493 nan 8.210 nan 0.000 0.428 34 L N -0.065 121.152 121.223 -0.010 0.000 2.983 34 L HA 0.360 4.700 4.340 -0.000 0.000 0.249 34 L C -2.193 174.737 176.870 0.100 0.000 0.963 34 L CA -0.688 54.156 54.840 0.008 0.000 1.011 34 L CB 1.733 43.760 42.059 -0.055 0.000 1.607 34 L HN -0.018 nan 8.230 nan 0.000 0.447 35 H N 4.188 123.247 119.070 -0.018 0.000 2.759 35 H HA 0.798 5.354 4.556 -0.000 0.000 0.354 35 H C -1.844 173.474 175.328 -0.016 0.000 1.074 35 H CA -0.237 55.806 56.048 -0.009 0.000 1.226 35 H CB 1.670 31.428 29.762 -0.006 0.000 1.648 35 H HN 0.613 nan 8.280 nan 0.000 0.529 36 L N 3.078 124.055 121.223 -0.411 0.000 2.327 36 L HA 0.722 5.062 4.340 -0.000 0.000 0.258 36 L C -0.485 176.060 176.870 -0.543 0.000 1.024 36 L CA -0.956 53.699 54.840 -0.308 0.000 0.825 36 L CB 2.164 44.228 42.059 0.009 0.000 1.386 36 L HN 0.692 nan 8.230 nan 0.000 0.417 37 S N -0.569 114.771 115.700 -0.599 0.000 2.627 37 S HA 0.220 4.690 4.470 -0.000 0.000 0.268 37 S C -0.583 173.402 174.600 -1.025 0.000 1.130 37 S CA -0.268 57.316 58.200 -1.026 0.000 0.819 37 S CB 1.372 64.200 63.200 -0.621 0.000 1.100 37 S HN 0.830 nan 8.310 nan 0.000 0.465 38 N N 1.015 119.038 118.700 -1.128 0.000 2.356 38 N HA 0.238 4.977 4.740 -0.000 0.000 0.178 38 N C 0.934 176.311 175.510 -0.220 0.000 1.075 38 N CA 0.309 53.044 53.050 -0.524 0.000 0.889 38 N CB -0.245 37.933 38.487 -0.514 0.000 0.999 38 N HN 0.568 nan 8.380 nan 0.000 0.464 39 I N 0.701 121.120 120.570 -0.251 0.000 3.684 39 I HA 0.069 4.239 4.170 -0.000 0.000 0.308 39 I C -0.357 175.695 176.117 -0.109 0.000 1.263 39 I CA -0.343 60.885 61.300 -0.119 0.000 1.174 39 I CB -1.154 36.784 38.000 -0.103 0.000 1.021 39 I HN 0.064 nan 8.210 nan 0.000 0.451 40 N N 3.139 121.757 118.700 -0.136 0.000 2.642 40 N HA -0.221 4.519 4.740 -0.000 0.000 0.269 40 N C 0.069 175.524 175.510 -0.092 0.000 1.073 40 N CA 0.876 53.867 53.050 -0.099 0.000 0.748 40 N CB -0.786 37.675 38.487 -0.043 0.000 0.894 40 N HN 0.565 nan 8.380 nan 0.000 0.548 41 K N 0.878 121.191 120.400 -0.145 0.000 2.562 41 K HA 0.233 4.552 4.320 -0.000 0.000 0.206 41 K C -0.775 175.760 176.600 -0.109 0.000 1.033 41 K CA -0.359 55.877 56.287 -0.085 0.000 1.029 41 K CB 0.348 32.807 32.500 -0.069 0.000 1.393 41 K HN 0.108 nan 8.250 nan 0.000 0.539 42 T N 2.020 116.556 114.554 -0.029 0.000 2.875 42 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 42 T C 0.585 175.355 174.700 0.117 0.000 0.995 42 T CA -0.725 61.374 62.100 -0.001 0.000 1.060 42 T CB 0.875 69.735 68.868 -0.014 0.000 0.967 42 T HN 0.595 nan 8.240 nan 0.000 0.476 43 M N 2.710 122.419 119.600 0.181 0.000 3.632 43 M HA -0.268 4.212 4.480 -0.000 0.000 0.160 43 M C 1.522 177.871 176.300 0.083 0.000 1.466 43 M CA 0.234 55.618 55.300 0.140 0.000 0.970 43 M CB -1.314 31.324 32.600 0.064 0.000 1.315 43 M HN 1.019 nan 8.290 nan 0.000 0.483 44 T N 0.209 114.800 114.554 0.061 0.000 2.481 44 T HA -0.280 4.069 4.350 -0.000 0.000 0.229 44 T C 0.957 175.657 174.700 0.001 0.000 1.382 44 T CA 1.826 63.924 62.100 -0.002 0.000 1.082 44 T CB -0.114 68.683 68.868 -0.118 0.000 0.821 44 T HN 0.829 nan 8.240 nan 0.000 0.457 45 S N -3.830 111.863 115.700 -0.012 0.000 2.711 45 S HA 0.411 4.881 4.470 -0.000 0.000 0.282 45 S C 0.741 175.334 174.600 -0.012 0.000 1.196 45 S CA 0.195 58.390 58.200 -0.008 0.000 1.192 45 S CB 0.400 63.596 63.200 -0.008 0.000 1.254 45 S HN 1.292 nan 8.310 nan 0.000 0.439 46 G N 1.116 109.910 108.800 -0.010 0.000 5.452 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.310 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.310 46 G C 0.117 175.013 174.900 -0.006 0.000 1.392 46 G CA 1.839 46.933 45.100 -0.010 0.000 0.942 46 G HN 1.328 nan 8.290 nan 0.000 0.776 47 D N -0.660 119.737 120.400 -0.005 0.000 4.433 47 D HA 0.067 4.707 4.640 -0.000 0.000 0.100 47 D C -2.611 173.690 176.300 0.001 0.000 0.402 47 D CA 0.364 54.363 54.000 -0.001 0.000 0.576 47 D CB -0.633 40.167 40.800 -0.000 0.000 1.643 47 D HN 0.565 nan 8.370 nan 0.000 0.038 48 P HA 0.424 nan 4.420 nan 0.000 0.269 48 P C 0.655 177.960 177.300 0.008 0.000 1.263 48 P CA 0.200 63.305 63.100 0.007 0.000 0.813 48 P CB 0.722 32.427 31.700 0.009 0.000 0.868 49 G N 2.650 111.455 108.800 0.008 0.000 4.543 49 G HA2 0.161 4.120 3.960 -0.000 0.000 0.286 49 G HA3 0.161 4.120 3.960 -0.000 0.000 0.286 49 G C 0.199 175.104 174.900 0.009 0.000 1.112 49 G CA -0.428 44.675 45.100 0.005 0.000 0.870 49 G HN 0.553 nan 8.290 nan 0.000 0.540 50 E N 0.172 120.384 120.200 0.019 0.000 2.605 50 E HA 0.467 4.817 4.350 -0.000 0.000 0.255 50 E C 0.837 177.464 176.600 0.044 0.000 1.369 50 E CA 0.175 56.596 56.400 0.034 0.000 1.017 50 E CB -0.006 29.724 29.700 0.049 0.000 1.086 50 E HN 0.437 nan 8.360 nan 0.000 0.605 51 T N -2.194 112.399 114.554 0.066 0.000 0.541 51 T HA -0.305 4.044 4.350 -0.000 0.000 0.774 51 T C 0.538 175.274 174.700 0.061 0.000 0.992 51 T CA 1.693 63.847 62.100 0.089 0.000 4.077 51 T CB -1.124 67.862 68.868 0.197 0.000 2.303 51 T HN 1.147 nan 8.240 nan 0.000 0.398 52 A N 0.985 123.850 122.820 0.076 0.000 1.995 52 A HA 0.293 4.613 4.320 -0.000 0.000 0.200 52 A C 2.276 179.894 177.584 0.056 0.000 1.566 52 A CA 0.915 52.980 52.037 0.047 0.000 0.895 52 A CB -0.312 18.712 19.000 0.040 0.000 1.046 52 A HN 0.845 nan 8.150 nan 0.000 0.523 53 N N 1.618 120.394 118.700 0.126 0.000 2.043 53 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 53 N C 1.964 177.510 175.510 0.060 0.000 1.037 53 N CA 1.758 54.914 53.050 0.177 0.000 0.851 53 N CB -0.677 38.041 38.487 0.386 0.000 1.027 53 N HN 0.448 nan 8.380 nan 0.000 0.422 54 A N 0.925 123.772 122.820 0.046 0.000 1.903 54 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 54 A C 2.442 179.876 177.584 -0.249 0.000 1.191 54 A CA 2.460 54.276 52.037 -0.369 0.000 0.638 54 A CB -1.217 17.699 19.000 -0.141 0.000 0.823 54 A HN 0.391 nan 8.150 nan 0.000 0.451 55 T N -0.597 113.893 114.554 -0.107 0.000 2.812 55 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 55 T C 1.797 176.439 174.700 -0.096 0.000 1.042 55 T CA 1.141 63.188 62.100 -0.089 0.000 1.140 55 T CB -0.234 68.607 68.868 -0.044 0.000 0.870 55 T HN 0.503 nan 8.240 nan 0.000 0.445 56 E N 0.586 120.740 120.200 -0.076 0.000 2.160 56 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 56 E C 2.252 178.782 176.600 -0.117 0.000 0.991 56 E CA 0.858 57.213 56.400 -0.075 0.000 0.810 56 E CB -0.123 29.550 29.700 -0.045 0.000 0.742 56 E HN 0.299 nan 8.360 nan 0.000 0.466 57 V N 1.001 120.813 119.914 -0.171 0.000 2.379 57 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 57 V C 2.451 178.422 176.094 -0.205 0.000 1.035 57 V CA 1.383 63.548 62.300 -0.226 0.000 1.035 57 V CB -0.331 31.272 31.823 -0.368 0.000 0.673 57 V HN 0.159 nan 8.190 nan 0.000 0.457 58 K N 0.199 120.479 120.400 -0.199 0.000 2.211 58 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 58 K C 2.096 178.630 176.600 -0.110 0.000 1.047 58 K CA 1.512 57.709 56.287 -0.149 0.000 0.935 58 K CB -0.024 32.401 32.500 -0.124 0.000 0.728 58 K HN 0.404 nan 8.250 nan 0.000 0.452 59 K N -0.329 120.010 120.400 -0.103 0.000 2.116 59 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 59 K C 2.256 178.802 176.600 -0.091 0.000 1.052 59 K CA 0.962 57.200 56.287 -0.082 0.000 0.952 59 K CB -0.135 32.324 32.500 -0.069 0.000 0.729 59 K HN 0.194 nan 8.250 nan 0.000 0.446 60 c N 0.982 119.513 118.600 -0.116 0.000 2.457 60 c HA 0.046 4.616 4.570 -0.000 0.000 0.278 60 c C 2.277 176.287 174.090 -0.132 0.000 1.309 60 c CA 0.480 56.729 56.329 -0.133 0.000 1.735 60 c CB -0.728 41.685 42.510 -0.161 0.000 1.992 60 c HN 0.355 nan 8.230 nan 0.000 0.493 61 L N -0.347 120.797 121.223 -0.131 0.000 2.202 61 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 61 L C 2.675 179.497 176.870 -0.080 0.000 1.083 61 L CA 1.321 56.093 54.840 -0.113 0.000 0.790 61 L CB -1.231 40.747 42.059 -0.135 0.000 0.942 61 L HN 0.240 nan 8.230 nan 0.000 0.452 62 T N -0.240 114.269 114.554 -0.076 0.000 2.527 62 T HA -0.385 3.965 4.350 -0.000 0.000 0.258 62 T C 1.805 176.479 174.700 -0.043 0.000 1.175 62 T CA 2.312 64.380 62.100 -0.053 0.000 1.168 62 T CB -0.285 68.556 68.868 -0.046 0.000 0.860 62 T HN 0.189 nan 8.240 nan 0.000 0.429 63 Q N 1.193 120.969 119.800 -0.041 0.000 2.079 63 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 63 Q C -0.669 175.313 176.000 -0.030 0.000 0.974 63 Q CA 1.689 57.474 55.803 -0.030 0.000 0.840 63 Q CB -1.261 27.464 28.738 -0.022 0.000 0.898 63 Q HN 0.375 nan 8.270 nan 0.000 0.430 64 P HA -0.160 nan 4.420 nan 0.000 0.216 64 P C 0.951 178.248 177.300 -0.004 0.000 1.153 64 P CA 1.260 64.350 63.100 -0.016 0.000 0.858 64 P CB -0.096 31.583 31.700 -0.035 0.000 0.789 65 L N -0.836 120.379 121.223 -0.014 0.000 2.056 65 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 65 L C 2.347 179.164 176.870 -0.088 0.000 1.078 65 L CA 1.578 56.410 54.840 -0.013 0.000 0.749 65 L CB -0.785 41.263 42.059 -0.019 0.000 0.901 65 L HN -0.033 nan 8.230 nan 0.000 0.433 66 K N 0.051 120.384 120.400 -0.112 0.000 2.063 66 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 66 K C 1.908 178.418 176.600 -0.149 0.000 1.048 66 K CA 1.499 57.665 56.287 -0.202 0.000 0.928 66 K CB -0.214 32.224 32.500 -0.102 0.000 0.713 66 K HN 0.340 nan 8.250 nan 0.000 0.442 67 N N 1.254 119.920 118.700 -0.056 0.000 2.106 67 N HA -0.133 4.606 4.740 -0.000 0.000 0.188 67 N C 1.831 177.341 175.510 -0.001 0.000 1.029 67 N CA 0.742 53.785 53.050 -0.011 0.000 0.848 67 N CB -0.377 38.115 38.487 0.009 0.000 1.007 67 N HN 0.116 nan 8.380 nan 0.000 0.423 68 L N 0.739 121.960 121.223 -0.003 0.000 2.043 68 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 68 L C 1.714 178.614 176.870 0.050 0.000 1.075 68 L CA 1.299 56.157 54.840 0.030 0.000 0.752 68 L CB -0.257 41.823 42.059 0.035 0.000 0.891 68 L HN 0.228 nan 8.230 nan 0.000 0.432 69 C N -0.770 118.512 119.300 -0.029 0.000 2.437 69 C HA -0.105 4.355 4.460 -0.000 0.000 0.283 69 C C 2.666 177.767 174.990 0.186 0.000 1.424 69 C CA 0.170 59.173 59.018 -0.025 0.000 1.782 69 C CB -0.737 26.741 27.740 -0.438 0.000 1.833 69 C HN 0.573 nan 8.230 nan 0.000 0.532 70 Q N 0.731 120.615 119.800 0.139 0.000 2.061 70 Q HA -0.039 4.301 4.340 -0.000 0.000 0.195 70 Q C 2.369 178.394 176.000 0.042 0.000 0.967 70 Q CA 1.005 56.905 55.803 0.162 0.000 0.829 70 Q CB -0.436 28.360 28.738 0.097 0.000 0.900 70 Q HN 0.429 nan 8.270 nan 0.000 0.450 71 K N 1.051 121.470 120.400 0.030 0.000 2.152 71 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 71 K C 2.095 178.629 176.600 -0.109 0.000 1.048 71 K CA 0.811 57.090 56.287 -0.013 0.000 0.933 71 K CB -0.304 32.255 32.500 0.098 0.000 0.721 71 K HN 0.202 nan 8.250 nan 0.000 0.447 72 L N -0.461 120.746 121.223 -0.027 0.000 2.162 72 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 72 L C 2.590 179.420 176.870 -0.067 0.000 1.086 72 L CA 0.618 55.404 54.840 -0.089 0.000 0.778 72 L CB -0.294 41.825 42.059 0.101 0.000 0.928 72 L HN 0.089 nan 8.230 nan 0.000 0.446 73 R N 0.549 121.077 120.500 0.046 0.000 2.096 73 R HA -0.157 4.182 4.340 -0.000 0.000 0.235 73 R C 2.051 178.229 176.300 -0.203 0.000 1.127 73 R CA 1.619 57.723 56.100 0.008 0.000 0.968 73 R CB -0.047 30.225 30.300 -0.046 0.000 0.861 73 R HN 0.421 nan 8.270 nan 0.000 0.440 74 N N 0.732 119.291 118.700 -0.234 0.000 2.092 74 N HA -0.146 4.594 4.740 -0.000 0.000 0.189 74 N C 1.531 176.826 175.510 -0.359 0.000 1.040 74 N CA 1.113 53.986 53.050 -0.295 0.000 0.845 74 N CB -0.347 37.997 38.487 -0.238 0.000 1.017 74 N HN 0.029 nan 8.380 nan 0.000 0.426 75 K N 0.951 121.068 120.400 -0.471 0.000 2.293 75 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 75 K C 1.527 177.881 176.600 -0.411 0.000 1.045 75 K CA 0.497 56.328 56.287 -0.760 0.000 0.933 75 K CB -0.209 31.369 32.500 -1.535 0.000 0.736 75 K HN 0.072 nan 8.250 nan 0.000 0.463 76 V N -0.980 118.799 119.914 -0.226 0.000 3.644 76 V HA 0.054 4.174 4.120 -0.000 0.000 0.267 76 V C 1.403 177.374 176.094 -0.206 0.000 1.277 76 V CA 0.801 63.109 62.300 0.015 0.000 1.096 76 V CB 0.609 32.503 31.823 0.119 0.000 0.828 76 V HN 0.109 nan 8.190 nan 0.000 0.446 77 S N 1.128 116.519 115.700 -0.516 0.000 2.470 77 S HA 0.003 4.472 4.470 -0.000 0.000 0.222 77 S C 1.682 176.075 174.600 -0.344 0.000 1.024 77 S CA 0.479 58.074 58.200 -1.008 0.000 0.931 77 S CB -0.118 62.308 63.200 -1.290 0.000 0.791 77 S HN 0.595 nan 8.310 nan 0.000 0.513 78 N N 1.443 120.016 118.700 -0.213 0.000 2.446 78 N HA 0.042 4.782 4.740 -0.000 0.000 0.179 78 N C 0.154 175.655 175.510 -0.015 0.000 1.054 78 N CA 0.458 53.451 53.050 -0.096 0.000 0.905 78 N CB -0.212 38.204 38.487 -0.117 0.000 0.973 78 N HN 0.220 nan 8.380 nan 0.000 0.448 79 T N 1.580 116.149 114.554 0.025 0.000 2.869 79 T HA 0.225 4.575 4.350 -0.000 0.000 0.295 79 T C 0.325 175.047 174.700 0.037 0.000 0.987 79 T CA -0.152 61.984 62.100 0.059 0.000 1.109 79 T CB 1.193 70.147 68.868 0.142 0.000 0.932 79 T HN -0.048 nan 8.240 nan 0.000 0.518 80 K N 2.728 123.124 120.400 -0.006 0.000 2.265 80 K HA 0.629 4.949 4.320 -0.000 0.000 0.267 80 K C -0.057 176.533 176.600 -0.017 0.000 0.994 80 K CA -0.654 55.640 56.287 0.012 0.000 0.860 80 K CB 1.389 33.893 32.500 0.008 0.000 1.099 80 K HN 0.477 nan 8.250 nan 0.000 0.448 81 V N -1.622 118.314 119.914 0.036 0.000 3.329 81 V HA 0.359 4.478 4.120 -0.000 0.000 0.308 81 V C -0.659 175.480 176.094 0.075 0.000 1.375 81 V CA -1.119 61.227 62.300 0.077 0.000 1.015 81 V CB 0.706 32.600 31.823 0.120 0.000 1.155 81 V HN 0.559 nan 8.190 nan 0.000 0.479 82 D N 2.614 123.058 120.400 0.073 0.000 2.899 82 D HA 0.150 4.790 4.640 -0.000 0.000 0.254 82 D C 0.318 176.551 176.300 -0.111 0.000 1.320 82 D CA 1.068 55.046 54.000 -0.036 0.000 0.929 82 D CB -0.461 40.276 40.800 -0.106 0.000 1.148 82 D HN 0.806 nan 8.370 nan 0.000 0.571 83 T N 3.784 118.322 114.554 -0.028 0.000 2.588 83 T HA -0.165 4.185 4.350 -0.000 0.000 0.236 83 T C 0.127 174.873 174.700 0.076 0.000 1.027 83 T CA 0.805 62.922 62.100 0.028 0.000 1.167 83 T CB -0.187 68.708 68.868 0.044 0.000 1.014 83 T HN 0.431 nan 8.240 nan 0.000 0.476 84 H N 2.096 121.193 119.070 0.045 0.000 3.287 84 H HA 0.191 4.746 4.556 -0.000 0.000 0.329 84 H C -0.555 174.784 175.328 0.017 0.000 1.130 84 H CA -0.987 55.081 56.048 0.033 0.000 1.593 84 H CB 0.769 30.556 29.762 0.042 0.000 1.916 84 H HN 0.390 nan 8.280 nan 0.000 0.503 85 K N 2.598 123.061 120.400 0.106 0.000 2.307 85 K HA 0.248 4.568 4.320 -0.000 0.000 0.263 85 K C 0.515 177.112 176.600 -0.006 0.000 0.973 85 K CA 0.082 56.395 56.287 0.042 0.000 0.846 85 K CB 2.377 34.901 32.500 0.040 0.000 1.100 85 K HN 0.976 nan 8.250 nan 0.000 0.438 86 T N -1.753 112.782 114.554 -0.032 0.000 5.707 86 T HA -0.198 4.152 4.350 -0.000 0.000 0.271 86 T C 0.866 175.512 174.700 -0.091 0.000 2.204 86 T CA 0.724 62.791 62.100 -0.056 0.000 3.764 86 T CB -1.281 67.558 68.868 -0.048 0.000 0.583 86 T HN 0.580 nan 8.240 nan 0.000 0.832 87 N N 2.432 121.071 118.700 -0.102 0.000 2.278 87 N HA 0.317 5.057 4.740 -0.000 0.000 0.181 87 N C 1.607 177.030 175.510 -0.146 0.000 1.023 87 N CA 2.551 55.515 53.050 -0.143 0.000 0.862 87 N CB 0.381 38.715 38.487 -0.256 0.000 1.003 87 N HN 1.283 nan 8.380 nan 0.000 0.431 88 G N -0.281 108.440 108.800 -0.133 0.000 2.709 88 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.228 88 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.228 88 G C -0.821 173.993 174.900 -0.143 0.000 1.215 88 G CA -0.048 44.849 45.100 -0.339 0.000 1.003 88 G HN 0.321 nan 8.290 nan 0.000 0.584 89 Y N 2.668 123.024 120.300 0.093 0.000 2.354 89 Y HA 0.554 5.103 4.550 -0.000 0.000 0.322 89 Y C -0.560 175.432 175.900 0.154 0.000 1.253 89 Y CA -1.498 56.672 58.100 0.116 0.000 1.272 89 Y CB 0.787 39.308 38.460 0.101 0.000 1.255 89 Y HN 0.536 nan 8.280 nan 0.000 0.500 90 P HA -0.003 nan 4.420 nan 0.000 0.313 90 P C -1.024 176.477 177.300 0.334 0.000 1.419 90 P CA 0.483 63.763 63.100 0.300 0.000 0.842 90 P CB 0.660 32.517 31.700 0.261 0.000 2.041 91 H N -1.374 117.808 119.070 0.186 0.000 3.224 91 H HA 0.460 5.016 4.556 -0.000 0.000 0.331 91 H C -1.487 173.933 175.328 0.154 0.000 1.002 91 H CA -0.899 55.248 56.048 0.166 0.000 1.473 91 H CB 0.791 30.633 29.762 0.133 0.000 1.830 91 H HN 0.071 nan 8.280 nan 0.000 0.485 92 L N 4.011 125.477 121.223 0.406 0.000 2.334 92 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 92 L C -0.900 176.094 176.870 0.206 0.000 1.036 92 L CA -0.309 54.686 54.840 0.258 0.000 0.807 92 L CB 1.678 43.940 42.059 0.338 0.000 1.231 92 L HN 0.721 nan 8.230 nan 0.000 0.438 93 Q N 2.998 122.838 119.800 0.068 0.000 2.294 93 Q HA 0.590 4.930 4.340 -0.000 0.000 0.264 93 Q C -2.014 173.994 176.000 0.013 0.000 0.992 93 Q CA -0.387 55.436 55.803 0.033 0.000 0.747 93 Q CB 1.662 30.346 28.738 -0.090 0.000 1.262 93 Q HN 0.551 nan 8.270 nan 0.000 0.452 94 V N 2.808 122.741 119.914 0.033 0.000 2.713 94 V HA 0.762 4.882 4.120 -0.000 0.000 0.307 94 V C -0.324 175.711 176.094 -0.099 0.000 1.052 94 V CA -0.526 61.724 62.300 -0.083 0.000 0.967 94 V CB 2.200 34.018 31.823 -0.009 0.000 1.019 94 V HN 0.853 nan 8.190 nan 0.000 0.459 95 T N 5.076 119.514 114.554 -0.192 0.000 2.949 95 T HA 0.381 4.731 4.350 -0.000 0.000 0.300 95 T C -0.647 173.857 174.700 -0.327 0.000 0.988 95 T CA -0.320 61.660 62.100 -0.199 0.000 0.993 95 T CB 1.101 69.882 68.868 -0.145 0.000 0.984 95 T HN 0.496 nan 8.240 nan 0.000 0.442 96 M N 4.953 124.289 119.600 -0.439 0.000 2.180 96 M HA 0.573 5.053 4.480 -0.000 0.000 0.350 96 M C -1.560 174.412 176.300 -0.546 0.000 1.125 96 M CA -1.111 53.714 55.300 -0.791 0.000 1.031 96 M CB 0.184 32.140 32.600 -1.073 0.000 1.623 96 M HN 0.616 nan 8.290 nan 0.000 0.451 97 I N 6.290 126.556 120.570 -0.507 0.000 2.448 97 I HA 0.190 4.359 4.170 -0.000 0.000 0.281 97 I C -1.635 174.338 176.117 -0.240 0.000 1.027 97 I CA -0.712 60.406 61.300 -0.304 0.000 1.111 97 I CB 1.427 39.293 38.000 -0.225 0.000 1.236 97 I HN 0.582 nan 8.210 nan 0.000 0.452 98 Y N 9.058 129.192 120.300 -0.277 0.000 2.434 98 Y HA 0.467 5.016 4.550 -0.000 0.000 0.341 98 Y C -2.474 173.359 175.900 -0.110 0.000 0.965 98 Y CA -2.450 55.529 58.100 -0.201 0.000 1.205 98 Y CB 1.102 39.447 38.460 -0.192 0.000 1.121 98 Y HN 0.354 nan 8.280 nan 0.000 0.507 99 P HA 0.013 nan 4.420 nan 0.000 0.272 99 P C 0.206 177.357 177.300 -0.247 0.000 1.223 99 P CA 0.064 63.010 63.100 -0.258 0.000 0.784 99 P CB 0.861 32.415 31.700 -0.244 0.000 0.923 100 Q N 1.535 121.289 119.800 -0.076 0.000 2.172 100 Q HA -0.064 4.275 4.340 -0.000 0.000 0.200 100 Q C 0.458 176.423 176.000 -0.059 0.000 0.964 100 Q CA 0.837 56.628 55.803 -0.019 0.000 0.855 100 Q CB -0.009 28.740 28.738 0.019 0.000 0.918 100 Q HN 0.391 nan 8.270 nan 0.000 0.444 101 S N 0.887 116.534 115.700 -0.088 0.000 2.465 101 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 101 S C -0.758 173.766 174.600 -0.126 0.000 1.201 101 S CA -0.611 57.541 58.200 -0.080 0.000 1.053 101 S CB 0.709 63.872 63.200 -0.062 0.000 0.953 101 S HN 0.261 nan 8.310 nan 0.000 0.488 102 Q N 2.419 122.164 119.800 -0.091 0.000 2.458 102 Q HA 0.609 4.948 4.340 -0.000 0.000 0.282 102 Q C 0.252 176.226 176.000 -0.043 0.000 1.106 102 Q CA -0.787 54.958 55.803 -0.097 0.000 0.814 102 Q CB 1.843 30.536 28.738 -0.075 0.000 1.425 102 Q HN 0.782 nan 8.270 nan 0.000 0.437 103 G N -0.177 108.605 108.800 -0.031 0.000 2.705 103 G HA2 0.286 4.246 3.960 -0.000 0.000 0.299 103 G HA3 0.286 4.246 3.960 -0.000 0.000 0.299 103 G C 0.529 175.439 174.900 0.017 0.000 1.315 103 G CA -0.430 44.667 45.100 -0.004 0.000 1.045 103 G HN 0.449 nan 8.290 nan 0.000 0.517 104 R N -0.978 119.536 120.500 0.024 0.000 2.154 104 R HA -0.096 4.244 4.340 -0.000 0.000 0.248 104 R C 0.885 177.215 176.300 0.051 0.000 1.155 104 R CA 1.716 57.837 56.100 0.035 0.000 0.979 104 R CB -0.604 29.716 30.300 0.032 0.000 0.869 104 R HN 0.617 nan 8.270 nan 0.000 0.452 105 T N -1.013 113.572 114.554 0.051 0.000 2.829 105 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 105 T C -2.745 172.002 174.700 0.079 0.000 0.999 105 T CA -2.541 59.603 62.100 0.072 0.000 0.983 105 T CB 2.404 71.311 68.868 0.065 0.000 0.968 105 T HN -0.214 nan 8.240 nan 0.000 0.446 106 P HA 0.057 nan 4.420 nan 0.000 0.255 106 P C -0.527 176.829 177.300 0.093 0.000 1.161 106 P CA 0.303 63.514 63.100 0.187 0.000 0.768 106 P CB -0.030 31.837 31.700 0.277 0.000 0.746 107 S N 2.654 118.326 115.700 -0.048 0.000 2.434 107 S HA 0.664 5.134 4.470 -0.000 0.000 0.318 107 S C 0.088 174.542 174.600 -0.245 0.000 1.062 107 S CA -0.494 57.632 58.200 -0.124 0.000 1.116 107 S CB 0.852 63.969 63.200 -0.138 0.000 0.977 107 S HN 0.502 nan 8.310 nan 0.000 0.480 108 A N 2.206 124.938 122.820 -0.148 0.000 2.485 108 A HA 0.948 5.268 4.320 -0.000 0.000 0.292 108 A C -0.231 177.162 177.584 -0.318 0.000 1.147 108 A CA -0.907 51.000 52.037 -0.216 0.000 0.750 108 A CB 1.875 20.815 19.000 -0.101 0.000 1.331 108 A HN 0.599 nan 8.150 nan 0.000 0.419 109 T N -0.634 113.647 114.554 -0.456 0.000 2.971 109 T HA 0.566 4.915 4.350 -0.000 0.000 0.304 109 T C -2.117 172.250 174.700 -0.556 0.000 1.038 109 T CA -0.155 61.645 62.100 -0.501 0.000 1.007 109 T CB 0.430 69.005 68.868 -0.488 0.000 1.055 109 T HN 0.555 nan 8.240 nan 0.000 0.451 110 W N 3.075 124.142 121.300 -0.387 0.000 2.376 110 W HA 0.561 5.220 4.660 -0.000 0.000 0.312 110 W C 0.238 176.528 176.519 -0.381 0.000 1.060 110 W CA -0.705 56.425 57.345 -0.360 0.000 1.221 110 W CB 1.090 30.424 29.460 -0.211 0.000 1.281 110 W HN 0.582 nan 8.180 nan 0.000 0.456 111 E N 2.955 122.977 120.200 -0.297 0.000 2.151 111 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 111 E C -1.192 175.145 176.600 -0.440 0.000 0.936 111 E CA -0.913 55.364 56.400 -0.205 0.000 0.777 111 E CB 1.498 31.137 29.700 -0.101 0.000 1.108 111 E HN 0.144 nan 8.360 nan 0.000 0.401 112 F N 1.751 121.617 119.950 -0.140 0.000 2.480 112 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 112 F C 0.487 176.018 175.800 -0.448 0.000 1.091 112 F CA -1.006 56.809 58.000 -0.308 0.000 0.972 112 F CB 1.279 39.901 39.000 -0.629 0.000 1.150 112 F HN 0.263 nan 8.300 nan 0.000 0.467 113 N N 3.410 121.998 118.700 -0.186 0.000 2.519 113 N HA 0.402 5.141 4.740 -0.000 0.000 0.286 113 N C -1.675 173.689 175.510 -0.243 0.000 1.079 113 N CA -0.221 52.596 53.050 -0.387 0.000 0.878 113 N CB 1.171 39.450 38.487 -0.347 0.000 1.375 113 N HN 0.600 nan 8.380 nan 0.000 0.514 114 I N 2.167 122.611 120.570 -0.211 0.000 2.339 114 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 114 I C 1.031 177.156 176.117 0.014 0.000 0.994 114 I CA -0.512 60.793 61.300 0.007 0.000 1.191 114 I CB 1.331 39.408 38.000 0.129 0.000 1.343 114 I HN 0.490 nan 8.210 nan 0.000 0.458 115 S N 3.919 119.630 115.700 0.019 0.000 3.295 115 S HA -0.257 4.213 4.470 -0.000 0.000 0.353 115 S C 0.626 175.212 174.600 -0.023 0.000 1.155 115 S CA 1.340 59.562 58.200 0.037 0.000 0.996 115 S CB -0.898 62.379 63.200 0.129 0.000 0.932 115 S HN 0.969 nan 8.310 nan 0.000 0.556 116 D N -2.445 117.869 120.400 -0.144 0.000 2.911 116 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 116 D C 0.953 177.260 176.300 0.011 0.000 1.041 116 D CA 1.564 55.504 54.000 -0.099 0.000 1.013 116 D CB -1.731 39.092 40.800 0.039 0.000 1.093 116 D HN 0.593 nan 8.370 nan 0.000 0.431 117 S N -1.386 114.263 115.700 -0.085 0.000 2.412 117 S HA 0.074 4.544 4.470 -0.000 0.000 0.223 117 S C 0.523 175.007 174.600 -0.194 0.000 1.048 117 S CA 0.370 58.484 58.200 -0.143 0.000 0.954 117 S CB 0.269 63.265 63.200 -0.339 0.000 0.840 117 S HN 0.299 nan 8.310 nan 0.000 0.503 118 Y N 0.497 120.792 120.300 -0.009 0.000 2.352 118 Y HA 0.634 5.184 4.550 -0.000 0.000 0.339 118 Y C -0.707 175.177 175.900 -0.027 0.000 0.992 118 Y CA -1.546 56.643 58.100 0.148 0.000 1.100 118 Y CB 0.567 39.100 38.460 0.121 0.000 1.192 118 Y HN 0.017 nan 8.280 nan 0.000 0.458 119 F N 4.354 124.480 119.950 0.294 0.000 2.529 119 F HA 0.712 5.239 4.527 -0.000 0.000 0.320 119 F C -0.795 175.247 175.800 0.403 0.000 1.118 119 F CA -1.163 56.954 58.000 0.194 0.000 0.915 119 F CB 1.584 40.662 39.000 0.129 0.000 1.161 119 F HN 0.351 nan 8.300 nan 0.000 0.445 120 F N -0.972 119.228 119.950 0.416 0.000 2.711 120 F HA 0.891 5.418 4.527 -0.000 0.000 0.313 120 F C -1.104 175.031 175.800 0.558 0.000 1.141 120 F CA -1.338 56.913 58.000 0.417 0.000 0.941 120 F CB 1.757 40.941 39.000 0.305 0.000 1.349 120 F HN 0.238 nan 8.300 nan 0.000 0.464 121 T N 1.709 116.720 114.554 0.762 0.000 3.105 121 T HA 0.377 4.727 4.350 -0.000 0.000 0.321 121 T C -1.869 173.114 174.700 0.471 0.000 1.135 121 T CA -0.469 61.958 62.100 0.545 0.000 1.053 121 T CB 1.476 70.503 68.868 0.265 0.000 1.133 121 T HN 0.784 nan 8.240 nan 0.000 0.463 122 F N 3.427 123.400 119.950 0.037 0.000 2.436 122 F HA 0.642 5.168 4.527 -0.000 0.000 0.340 122 F C -1.398 174.265 175.800 -0.227 0.000 1.113 122 F CA -1.063 56.653 58.000 -0.474 0.000 1.022 122 F CB 0.828 39.282 39.000 -0.911 0.000 1.128 122 F HN 0.531 nan 8.300 nan 0.000 0.466 123 Y N 3.542 123.876 120.300 0.057 0.000 2.342 123 Y HA 0.159 4.709 4.550 -0.000 0.000 0.338 123 Y C 1.418 177.122 175.900 -0.326 0.000 0.965 123 Y CA -0.899 57.108 58.100 -0.155 0.000 1.159 123 Y CB 1.742 40.207 38.460 0.008 0.000 1.157 123 Y HN 0.660 nan 8.280 nan 0.000 0.486 124 T N -2.483 111.827 114.554 -0.407 0.000 3.085 124 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 124 T C 1.381 176.091 174.700 0.017 0.000 1.127 124 T CA 1.131 63.067 62.100 -0.273 0.000 1.103 124 T CB 0.016 68.751 68.868 -0.222 0.000 0.921 124 T HN 0.724 nan 8.240 nan 0.000 0.510 125 E N 2.600 122.826 120.200 0.044 0.000 2.153 125 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 125 E C 1.285 177.938 176.600 0.088 0.000 0.988 125 E CA 1.310 57.746 56.400 0.060 0.000 0.811 125 E CB -0.053 29.674 29.700 0.045 0.000 0.746 125 E HN 0.975 nan 8.360 nan 0.000 0.466 126 N N -1.464 117.313 118.700 0.130 0.000 2.390 126 N HA 0.118 4.858 4.740 -0.000 0.000 0.259 126 N C -0.550 175.083 175.510 0.204 0.000 1.395 126 N CA -0.179 52.951 53.050 0.133 0.000 0.852 126 N CB 0.236 38.775 38.487 0.087 0.000 1.371 126 N HN -0.064 nan 8.380 nan 0.000 0.491 127 M N 1.116 120.907 119.600 0.319 0.000 2.169 127 M HA -0.231 4.248 4.480 -0.000 0.000 0.196 127 M C -0.525 175.981 176.300 0.343 0.000 0.355 127 M CA 0.585 56.165 55.300 0.466 0.000 0.396 127 M CB -2.002 30.777 32.600 0.299 0.000 1.125 127 M HN 0.590 nan 8.290 nan 0.000 0.939 128 S N -1.336 114.576 115.700 0.352 0.000 2.578 128 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 128 S C -0.850 173.924 174.600 0.291 0.000 1.091 128 S CA -0.789 57.587 58.200 0.293 0.000 1.032 128 S CB 1.921 65.222 63.200 0.167 0.000 1.064 128 S HN 0.423 nan 8.310 nan 0.000 0.508 129 W N 0.461 121.924 121.300 0.273 0.000 2.850 129 W HA 0.772 5.432 4.660 -0.000 0.000 0.349 129 W C 0.215 176.904 176.519 0.283 0.000 1.133 129 W CA -0.876 56.671 57.345 0.338 0.000 1.117 129 W CB 1.557 31.127 29.460 0.183 0.000 1.442 129 W HN 0.648 nan 8.180 nan 0.000 0.575 130 R N 0.892 121.760 120.500 0.612 0.000 2.561 130 R HA 0.510 4.850 4.340 -0.000 0.000 0.266 130 R C -1.210 175.356 176.300 0.442 0.000 1.091 130 R CA -0.732 55.625 56.100 0.428 0.000 0.927 130 R CB 2.103 32.638 30.300 0.393 0.000 1.240 130 R HN 0.484 nan 8.270 nan 0.000 0.449 131 S N 0.271 116.161 115.700 0.317 0.000 2.542 131 S HA 0.602 5.072 4.470 -0.000 0.000 0.293 131 S C 0.662 175.404 174.600 0.237 0.000 1.089 131 S CA -0.324 58.068 58.200 0.319 0.000 0.961 131 S CB 2.123 65.458 63.200 0.226 0.000 1.062 131 S HN 0.715 nan 8.310 nan 0.000 0.483 132 A N 2.859 125.831 122.820 0.254 0.000 1.858 132 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 132 A C 1.220 178.861 177.584 0.097 0.000 1.190 132 A CA 1.243 53.363 52.037 0.138 0.000 0.617 132 A CB -0.915 18.137 19.000 0.086 0.000 0.827 132 A HN 0.834 nan 8.150 nan 0.000 0.443 133 N N -1.648 117.127 118.700 0.126 0.000 2.948 133 N HA 0.365 5.105 4.740 -0.000 0.000 0.323 133 N C -0.069 175.487 175.510 0.077 0.000 1.374 133 N CA 0.048 53.149 53.050 0.085 0.000 0.765 133 N CB -0.014 38.525 38.487 0.087 0.000 1.152 133 N HN 0.144 nan 8.380 nan 0.000 0.528 134 D N -1.046 119.389 120.400 0.059 0.000 2.504 134 D HA 0.061 4.701 4.640 -0.000 0.000 0.276 134 D C 1.198 177.522 176.300 0.040 0.000 1.073 134 D CA 0.240 54.260 54.000 0.034 0.000 0.905 134 D CB 0.600 41.412 40.800 0.021 0.000 1.350 134 D HN 0.376 nan 8.370 nan 0.000 0.496 135 E N 0.423 120.666 120.200 0.072 0.000 2.107 135 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 135 E C 1.745 178.476 176.600 0.218 0.000 0.982 135 E CA 0.714 57.185 56.400 0.119 0.000 0.809 135 E CB -0.332 29.433 29.700 0.109 0.000 0.756 135 E HN 0.076 nan 8.360 nan 0.000 0.459 136 S N 0.456 116.294 115.700 0.231 0.000 2.395 136 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 136 S C 2.062 176.738 174.600 0.126 0.000 1.027 136 S CA 0.988 59.394 58.200 0.343 0.000 0.965 136 S CB -0.358 63.061 63.200 0.365 0.000 0.812 136 S HN 0.394 nan 8.310 nan 0.000 0.482 137 G N 0.744 109.578 108.800 0.057 0.000 2.471 137 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.219 137 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.219 137 G C 1.399 176.181 174.900 -0.197 0.000 1.125 137 G CA 0.819 45.885 45.100 -0.057 0.000 0.775 137 G HN 0.424 nan 8.290 nan 0.000 0.548 138 V N 1.295 121.116 119.914 -0.155 0.000 2.233 138 V HA -0.220 3.899 4.120 -0.000 0.000 0.247 138 V C 2.787 178.672 176.094 -0.349 0.000 1.050 138 V CA 1.825 64.006 62.300 -0.198 0.000 1.010 138 V CB -0.399 31.349 31.823 -0.125 0.000 0.637 138 V HN 0.413 nan 8.190 nan 0.000 0.444 139 I N -0.714 119.570 120.570 -0.477 0.000 2.208 139 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 139 I C 2.550 178.013 176.117 -1.090 0.000 1.097 139 I CA 2.180 63.015 61.300 -0.776 0.000 1.363 139 I CB -0.380 37.068 38.000 -0.921 0.000 1.051 139 I HN 0.390 nan 8.210 nan 0.000 0.413 140 M N 1.039 119.884 119.600 -1.258 0.000 2.089 140 M HA -0.300 4.180 4.480 -0.000 0.000 0.257 140 M C 1.929 177.755 176.300 -0.790 0.000 1.071 140 M CA 2.131 56.641 55.300 -1.317 0.000 1.096 140 M CB -0.295 31.821 32.600 -0.808 0.000 1.330 140 M HN 0.261 nan 8.290 nan 0.000 0.403 141 N N 0.399 118.762 118.700 -0.562 0.000 2.300 141 N HA -0.143 4.596 4.740 -0.000 0.000 0.179 141 N C 1.626 176.946 175.510 -0.316 0.000 1.016 141 N CA 1.440 54.236 53.050 -0.424 0.000 0.876 141 N CB -0.420 37.884 38.487 -0.304 0.000 0.979 141 N HN 0.526 nan 8.380 nan 0.000 0.432 142 K N -0.081 120.144 120.400 -0.291 0.000 2.147 142 K HA -0.126 4.193 4.320 -0.000 0.000 0.205 142 K C 1.597 178.178 176.600 -0.033 0.000 1.049 142 K CA 1.005 57.200 56.287 -0.153 0.000 0.936 142 K CB -0.080 32.342 32.500 -0.129 0.000 0.722 142 K HN 0.042 nan 8.250 nan 0.000 0.446 143 W N 1.530 122.584 121.300 -0.411 0.000 2.441 143 W HA 0.108 4.768 4.660 -0.000 0.000 0.302 143 W C 1.951 178.268 176.519 -0.336 0.000 1.191 143 W CA 0.470 57.546 57.345 -0.448 0.000 1.327 143 W CB -0.630 28.470 29.460 -0.600 0.000 1.128 143 W HN 0.046 nan 8.180 nan 0.000 0.522 144 K N 0.369 120.667 120.400 -0.170 0.000 2.442 144 K HA -0.195 4.125 4.320 -0.000 0.000 0.200 144 K C 1.348 177.858 176.600 -0.151 0.000 1.045 144 K CA 1.361 57.476 56.287 -0.286 0.000 0.937 144 K CB -0.210 31.870 32.500 -0.699 0.000 0.757 144 K HN -0.016 nan 8.250 nan 0.000 0.474 145 D N 0.831 121.161 120.400 -0.118 0.000 2.277 145 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 145 D C -0.027 176.246 176.300 -0.046 0.000 0.962 145 D CA 0.660 54.607 54.000 -0.088 0.000 0.865 145 D CB -0.006 40.740 40.800 -0.090 0.000 0.939 145 D HN 0.156 nan 8.370 nan 0.000 0.510 146 D N -0.287 120.101 120.400 -0.020 0.000 2.374 146 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 146 D C 1.433 177.777 176.300 0.074 0.000 1.229 146 D CA -0.148 53.855 54.000 0.006 0.000 0.895 146 D CB 0.878 41.658 40.800 -0.034 0.000 1.046 146 D HN 0.031 nan 8.370 nan 0.000 0.498 147 G N 3.830 112.644 108.800 0.023 0.000 2.422 147 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 147 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 147 G C 1.313 176.226 174.900 0.021 0.000 1.146 147 G CA 0.346 45.456 45.100 0.016 0.000 0.769 147 G HN 0.459 nan 8.290 nan 0.000 0.547 148 E N 0.316 120.532 120.200 0.027 0.000 2.013 148 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 148 E C 2.057 178.680 176.600 0.037 0.000 1.018 148 E CA 1.161 57.575 56.400 0.023 0.000 0.834 148 E CB -0.779 28.936 29.700 0.024 0.000 0.770 148 E HN 0.462 nan 8.360 nan 0.000 0.459 149 F N 1.842 121.755 119.950 -0.062 0.000 2.063 149 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 149 F C 2.325 178.121 175.800 -0.007 0.000 1.105 149 F CA 1.837 59.799 58.000 -0.064 0.000 1.215 149 F CB -0.311 38.614 39.000 -0.124 0.000 0.972 149 F HN -0.160 nan 8.300 nan 0.000 0.483 150 V N 0.693 120.471 119.914 -0.226 0.000 2.407 150 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 150 V C 2.293 178.303 176.094 -0.141 0.000 1.055 150 V CA 2.260 64.409 62.300 -0.251 0.000 1.049 150 V CB -0.819 31.015 31.823 0.017 0.000 0.662 150 V HN 0.342 nan 8.190 nan 0.000 0.455 151 K N -0.268 120.085 120.400 -0.078 0.000 2.097 151 K HA -0.179 4.140 4.320 -0.000 0.000 0.205 151 K C 2.298 178.899 176.600 0.001 0.000 1.050 151 K CA 1.288 57.558 56.287 -0.028 0.000 0.938 151 K CB -0.196 32.275 32.500 -0.047 0.000 0.718 151 K HN 0.562 nan 8.250 nan 0.000 0.442 152 Q N 0.880 120.635 119.800 -0.075 0.000 2.002 152 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 152 Q C 2.296 178.242 176.000 -0.090 0.000 0.988 152 Q CA 1.455 57.227 55.803 -0.052 0.000 0.843 152 Q CB -0.344 28.316 28.738 -0.130 0.000 0.908 152 Q HN 0.307 nan 8.270 nan 0.000 0.420 153 L N 0.799 121.822 121.223 -0.334 0.000 1.997 153 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 153 L C 2.504 179.405 176.870 0.051 0.000 1.074 153 L CA 1.607 56.181 54.840 -0.444 0.000 0.763 153 L CB -0.634 41.094 42.059 -0.551 0.000 0.890 153 L HN 0.239 nan 8.230 nan 0.000 0.434 154 K N -0.480 120.033 120.400 0.188 0.000 1.991 154 K HA -0.211 4.108 4.320 -0.000 0.000 0.212 154 K C 2.135 178.942 176.600 0.345 0.000 1.049 154 K CA 1.759 58.218 56.287 0.288 0.000 0.932 154 K CB -0.419 32.234 32.500 0.255 0.000 0.717 154 K HN 0.154 nan 8.250 nan 0.000 0.441 155 F N 1.518 121.539 119.950 0.118 0.000 2.069 155 F HA -0.282 4.245 4.527 -0.000 0.000 0.298 155 F C 2.343 178.226 175.800 0.139 0.000 1.113 155 F CA 0.339 58.427 58.000 0.146 0.000 1.214 155 F CB -0.119 38.936 39.000 0.092 0.000 0.978 155 F HN 0.007 nan 8.300 nan 0.000 0.474 156 L N 1.035 122.361 121.223 0.173 0.000 2.054 156 L HA -0.316 4.024 4.340 -0.000 0.000 0.220 156 L C 1.983 178.874 176.870 0.036 0.000 1.081 156 L CA 1.925 56.808 54.840 0.071 0.000 0.780 156 L CB -1.337 40.853 42.059 0.218 0.000 0.893 156 L HN 0.185 nan 8.230 nan 0.000 0.438 157 I N -1.034 119.633 120.570 0.162 0.000 2.286 157 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 157 I C 2.551 178.710 176.117 0.070 0.000 1.104 157 I CA 1.401 62.755 61.300 0.090 0.000 1.397 157 I CB -1.634 36.483 38.000 0.194 0.000 1.072 157 I HN 0.432 nan 8.210 nan 0.000 0.417 158 H N 1.748 120.850 119.070 0.053 0.000 2.319 158 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 158 H C 2.067 177.347 175.328 -0.082 0.000 1.092 158 H CA 2.149 58.234 56.048 0.061 0.000 1.302 158 H CB -0.021 29.882 29.762 0.236 0.000 1.373 158 H HN 0.343 nan 8.280 nan 0.000 0.497 159 E N -0.646 119.324 120.200 -0.384 0.000 2.005 159 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 159 E C 2.294 178.687 176.600 -0.345 0.000 1.010 159 E CA 1.711 57.799 56.400 -0.520 0.000 0.825 159 E CB -0.300 29.036 29.700 -0.607 0.000 0.769 159 E HN 0.493 nan 8.360 nan 0.000 0.456 160 c N 0.903 119.326 118.600 -0.294 0.000 2.539 160 c HA 0.055 4.625 4.570 -0.000 0.000 0.271 160 c C 2.786 176.675 174.090 -0.335 0.000 1.412 160 c CA 0.056 56.215 56.329 -0.283 0.000 1.729 160 c CB -1.194 41.149 42.510 -0.278 0.000 1.739 160 c HN 0.455 nan 8.230 nan 0.000 0.570 161 S N 1.220 116.741 115.700 -0.299 0.000 2.380 161 S HA -0.350 4.120 4.470 -0.000 0.000 0.229 161 S C 2.005 176.501 174.600 -0.174 0.000 1.050 161 S CA 2.264 60.304 58.200 -0.266 0.000 1.100 161 S CB -0.402 62.794 63.200 -0.007 0.000 0.984 161 S HN 0.762 nan 8.310 nan 0.000 0.434 162 Q N 0.227 119.961 119.800 -0.110 0.000 2.020 162 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 162 Q C 2.229 178.194 176.000 -0.060 0.000 0.982 162 Q CA 1.644 57.415 55.803 -0.054 0.000 0.838 162 Q CB -0.154 28.550 28.738 -0.057 0.000 0.899 162 Q HN 0.583 nan 8.270 nan 0.000 0.423 163 K N -0.346 119.992 120.400 -0.104 0.000 2.280 163 K HA -0.117 4.202 4.320 -0.000 0.000 0.202 163 K C 1.956 178.520 176.600 -0.059 0.000 1.047 163 K CA 1.215 57.454 56.287 -0.080 0.000 0.942 163 K CB -0.004 32.427 32.500 -0.115 0.000 0.739 163 K HN 0.344 nan 8.250 nan 0.000 0.457 164 M N 0.342 119.858 119.600 -0.141 0.000 2.334 164 M HA -0.086 4.394 4.480 -0.000 0.000 0.266 164 M C 1.134 177.496 176.300 0.104 0.000 1.082 164 M CA 1.025 56.265 55.300 -0.100 0.000 1.141 164 M CB -0.062 32.260 32.600 -0.465 0.000 1.380 164 M HN 0.012 nan 8.290 nan 0.000 0.440 165 D N 1.203 121.666 120.400 0.105 0.000 2.092 165 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 165 D C 1.795 178.160 176.300 0.109 0.000 0.994 165 D CA 1.464 55.564 54.000 0.166 0.000 0.828 165 D CB -0.389 40.490 40.800 0.133 0.000 0.963 165 D HN 0.434 nan 8.370 nan 0.000 0.450 166 E N -0.204 120.046 120.200 0.082 0.000 2.097 166 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 166 E C 1.986 178.640 176.600 0.090 0.000 1.000 166 E CA 0.641 57.081 56.400 0.067 0.000 0.804 166 E CB -0.265 29.469 29.700 0.057 0.000 0.740 166 E HN 0.236 nan 8.360 nan 0.000 0.454 167 F N 1.325 121.269 119.950 -0.011 0.000 2.146 167 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 167 F C 1.852 177.657 175.800 0.008 0.000 1.096 167 F CA 1.198 59.191 58.000 -0.010 0.000 1.275 167 F CB -0.083 38.900 39.000 -0.028 0.000 1.008 167 F HN -0.103 nan 8.300 nan 0.000 0.480 168 L N 0.062 121.279 121.223 -0.010 0.000 2.056 168 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 168 L C 1.061 177.860 176.870 -0.117 0.000 1.078 168 L CA 0.663 55.452 54.840 -0.085 0.000 0.749 168 L CB -0.936 41.170 42.059 0.079 0.000 0.901 168 L HN -0.200 nan 8.230 nan 0.000 0.433 169 K N 2.215 122.582 120.400 -0.056 0.000 2.464 169 K HA -0.167 4.153 4.320 -0.000 0.000 0.265 169 K C 0.178 176.727 176.600 -0.084 0.000 1.055 169 K CA 0.754 57.011 56.287 -0.049 0.000 1.161 169 K CB 0.061 32.545 32.500 -0.027 0.000 0.804 169 K HN 0.172 nan 8.250 nan 0.000 0.486 170 Q N 1.286 121.049 119.800 -0.062 0.000 2.308 170 Q HA 0.165 4.505 4.340 -0.000 0.000 0.207 170 Q C 0.374 176.344 176.000 -0.049 0.000 1.035 170 Q CA -0.056 55.710 55.803 -0.062 0.000 1.008 170 Q CB 0.927 29.640 28.738 -0.042 0.000 1.168 170 Q HN 0.729 nan 8.270 nan 0.000 0.565 171 S N -0.680 114.994 115.700 -0.044 0.000 2.795 171 S HA 0.560 5.029 4.470 -0.000 0.000 0.308 171 S C -1.027 173.558 174.600 -0.025 0.000 1.098 171 S CA -0.928 57.252 58.200 -0.033 0.000 0.934 171 S CB 0.363 63.542 63.200 -0.034 0.000 1.300 171 S HN 0.413 nan 8.310 nan 0.000 0.566 172 K N 2.144 122.532 120.400 -0.020 0.000 2.321 172 K HA 0.084 4.404 4.320 -0.000 0.000 0.266 172 K C 0.356 176.946 176.600 -0.017 0.000 1.215 172 K CA 0.678 56.956 56.287 -0.016 0.000 1.225 172 K CB -0.857 31.635 32.500 -0.014 0.000 0.827 172 K HN 0.688 nan 8.250 nan 0.000 0.478 173 E N 1.237 121.427 120.200 -0.017 0.000 2.456 173 E HA 0.683 5.033 4.350 -0.000 0.000 0.276 173 E C -0.625 175.965 176.600 -0.015 0.000 0.981 173 E CA -1.242 55.148 56.400 -0.017 0.000 0.814 173 E CB 1.772 31.459 29.700 -0.020 0.000 1.382 173 E HN 0.112 nan 8.360 nan 0.000 0.459 174 K N 0.000 120.391 120.400 -0.016 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 174 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543