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_B 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 0.000 176.257 176.300 -0.072 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 2 A N 1.445 124.269 122.820 0.007 0.000 2.355 2 A HA 0.780 5.099 4.320 -0.001 0.000 0.324 2 A C -1.015 176.712 177.584 0.237 0.000 1.117 2 A CA -0.525 51.534 52.037 0.036 0.000 0.785 2 A CB 1.123 20.133 19.000 0.016 0.000 1.254 2 A HN 0.359 nan 8.150 nan 0.000 0.453 3 H N 0.787 119.835 119.070 -0.037 0.000 2.505 3 H HA 0.638 5.193 4.556 -0.001 0.000 0.338 3 H C 0.198 175.514 175.328 -0.020 0.000 1.057 3 H CA -0.232 55.800 56.048 -0.026 0.000 1.202 3 H CB 1.754 31.505 29.762 -0.019 0.000 1.466 3 H HN 0.793 nan 8.280 nan 0.000 0.499 4 S N 2.618 118.318 115.700 -0.001 0.000 2.759 4 S HA 0.525 4.995 4.470 -0.001 0.000 0.310 4 S C -0.284 174.313 174.600 -0.005 0.000 1.123 4 S CA -1.104 57.083 58.200 -0.022 0.000 0.959 4 S CB 1.567 64.713 63.200 -0.090 0.000 1.172 4 S HN 0.488 nan 8.310 nan 0.000 0.539 5 L N 1.191 122.449 121.223 0.059 0.000 2.290 5 L HA 0.537 4.877 4.340 -0.001 0.000 0.284 5 L C -0.235 176.640 176.870 0.008 0.000 1.078 5 L CA -0.440 54.451 54.840 0.086 0.000 0.815 5 L CB 0.542 42.697 42.059 0.160 0.000 1.162 5 L HN 0.691 nan 8.230 nan 0.000 0.435 6 R N 3.750 124.252 120.500 0.003 0.000 2.740 6 R HA 0.568 4.908 4.340 -0.001 0.000 0.282 6 R C -1.558 174.675 176.300 -0.112 0.000 0.969 6 R CA -0.679 55.389 56.100 -0.053 0.000 0.918 6 R CB 2.098 32.403 30.300 0.010 0.000 1.175 6 R HN 0.566 nan 8.270 nan 0.000 0.464 7 c N 1.632 120.127 118.600 -0.176 0.000 2.396 7 c HA 0.392 4.962 4.570 -0.001 0.000 0.321 7 c C -0.367 173.629 174.090 -0.157 0.000 1.233 7 c CA -0.834 55.370 56.329 -0.208 0.000 1.440 7 c CB 0.949 43.350 42.510 -0.182 0.000 2.110 7 c HN 0.807 nan 8.230 nan 0.000 0.473 8 N N 2.593 121.191 118.700 -0.171 0.000 2.424 8 N HA 0.587 5.326 4.740 -0.001 0.000 0.271 8 N C -1.377 174.096 175.510 -0.063 0.000 0.985 8 N CA -0.612 52.387 53.050 -0.085 0.000 0.921 8 N CB 1.121 39.579 38.487 -0.048 0.000 1.149 8 N HN 0.350 nan 8.380 nan 0.000 0.492 9 L N 2.091 123.314 121.223 -0.001 0.000 2.313 9 L HA 0.432 4.772 4.340 -0.001 0.000 0.283 9 L C 0.346 177.250 176.870 0.057 0.000 1.013 9 L CA -0.292 54.571 54.840 0.037 0.000 0.816 9 L CB 1.588 43.694 42.059 0.079 0.000 1.236 9 L HN 0.416 nan 8.230 nan 0.000 0.419 10 T N 4.411 119.009 114.554 0.073 0.000 2.855 10 T HA 0.724 5.074 4.350 -0.001 0.000 0.281 10 T C -0.204 174.572 174.700 0.126 0.000 1.007 10 T CA -0.229 61.918 62.100 0.078 0.000 1.009 10 T CB 1.178 70.120 68.868 0.125 0.000 0.983 10 T HN 0.304 nan 8.240 nan 0.000 0.455 11 I N 3.481 124.102 120.570 0.085 0.000 2.542 11 I HA 0.312 4.482 4.170 -0.001 0.000 0.278 11 I C 0.115 176.385 176.117 0.254 0.000 1.069 11 I CA -0.734 60.719 61.300 0.255 0.000 1.100 11 I CB 1.296 39.473 38.000 0.295 0.000 1.204 11 I HN 0.383 nan 8.210 nan 0.000 0.470 12 K N 2.903 123.497 120.400 0.323 0.000 2.419 12 K HA 0.403 4.722 4.320 -0.001 0.000 0.246 12 K C -0.534 176.168 176.600 0.169 0.000 1.037 12 K CA -0.883 55.581 56.287 0.295 0.000 0.982 12 K CB 1.083 33.739 32.500 0.258 0.000 1.283 12 K HN 0.295 nan 8.250 nan 0.000 0.500 13 D N 1.580 121.932 120.400 -0.080 0.000 2.303 13 D HA 0.256 4.896 4.640 -0.001 0.000 0.236 13 D C -2.496 173.769 176.300 -0.059 0.000 1.068 13 D CA -1.966 51.798 54.000 -0.394 0.000 0.830 13 D CB 1.278 41.729 40.800 -0.582 0.000 1.109 13 D HN 0.050 nan 8.370 nan 0.000 0.496 14 P HA -0.006 nan 4.420 nan 0.000 0.258 14 P C -0.572 176.760 177.300 0.053 0.000 1.172 14 P CA 0.360 63.533 63.100 0.122 0.000 0.762 14 P CB 0.278 32.078 31.700 0.168 0.000 0.764 15 T N 0.922 115.508 114.554 0.053 0.000 2.887 15 T HA 0.457 4.807 4.350 -0.001 0.000 0.288 15 T C -2.250 172.472 174.700 0.037 0.000 1.021 15 T CA -2.501 59.617 62.100 0.032 0.000 1.000 15 T CB 1.927 70.808 68.868 0.021 0.000 1.034 15 T HN -0.043 nan 8.240 nan 0.000 0.467 16 P HA 0.012 nan 4.420 nan 0.000 0.216 16 P C 1.179 178.493 177.300 0.024 0.000 1.150 16 P CA 1.102 64.218 63.100 0.027 0.000 0.837 16 P CB -0.090 31.622 31.700 0.020 0.000 0.786 17 A N -1.817 121.016 122.820 0.021 0.000 2.302 17 A HA 0.096 4.415 4.320 -0.001 0.000 0.219 17 A C 0.303 177.899 177.584 0.020 0.000 1.243 17 A CA 0.581 52.629 52.037 0.018 0.000 0.856 17 A CB -0.417 18.591 19.000 0.014 0.000 0.893 17 A HN -0.014 nan 8.150 nan 0.000 0.491 18 D N -1.237 119.180 120.400 0.028 0.000 4.135 18 D HA 0.045 4.685 4.640 -0.001 0.000 0.227 18 D C -2.631 173.698 176.300 0.050 0.000 1.501 18 D CA -0.268 53.751 54.000 0.031 0.000 1.027 18 D CB 0.235 41.053 40.800 0.031 0.000 1.320 18 D HN 0.087 nan 8.370 nan 0.000 0.855 19 P HA -0.041 nan 4.420 nan 0.000 0.261 19 P C 0.713 178.087 177.300 0.123 0.000 1.297 19 P CA 0.000 63.161 63.100 0.101 0.000 0.757 19 P CB -0.050 31.704 31.700 0.091 0.000 1.149 20 L N 1.444 122.700 121.223 0.056 0.000 2.454 20 L HA 0.106 4.445 4.340 -0.001 0.000 0.284 20 L C 1.376 178.283 176.870 0.060 0.000 1.139 20 L CA -0.664 54.151 54.840 -0.042 0.000 0.911 20 L CB -0.429 41.591 42.059 -0.065 0.000 1.262 20 L HN 0.113 nan 8.230 nan 0.000 0.453 21 W N 5.209 126.537 121.300 0.047 0.000 3.077 21 W HA 0.037 4.696 4.660 -0.001 0.000 0.245 21 W C -0.667 176.008 176.519 0.260 0.000 1.316 21 W CA -0.391 57.054 57.345 0.168 0.000 1.537 21 W CB -0.920 28.676 29.460 0.227 0.000 1.131 21 W HN 0.570 nan 8.180 nan 0.000 0.695 22 Y N -0.436 119.696 120.300 -0.281 0.000 2.573 22 Y HA 0.661 5.211 4.550 -0.001 0.000 0.328 22 Y C -1.783 173.957 175.900 -0.267 0.000 1.170 22 Y CA -2.467 55.464 58.100 -0.282 0.000 1.078 22 Y CB 0.586 38.697 38.460 -0.580 0.000 1.341 22 Y HN 0.037 nan 8.280 nan 0.000 0.459 23 E N 2.507 122.784 120.200 0.128 0.000 2.390 23 E HA 0.861 5.211 4.350 -0.001 0.000 0.277 23 E C -2.016 174.618 176.600 0.056 0.000 0.939 23 E CA -1.079 55.331 56.400 0.017 0.000 0.769 23 E CB 2.282 31.952 29.700 -0.051 0.000 1.251 23 E HN 1.233 nan 8.360 nan 0.000 0.450 24 A N 3.372 126.167 122.820 -0.041 0.000 2.459 24 A HA 0.635 4.955 4.320 -0.001 0.000 0.296 24 A C -1.471 175.946 177.584 -0.277 0.000 1.039 24 A CA -0.753 51.221 52.037 -0.104 0.000 0.698 24 A CB 1.395 20.384 19.000 -0.018 0.000 1.261 24 A HN 0.449 nan 8.150 nan 0.000 0.405 25 K N 0.816 120.996 120.400 -0.366 0.000 2.427 25 K HA 0.677 4.996 4.320 -0.001 0.000 0.252 25 K C -1.490 174.709 176.600 -0.670 0.000 0.931 25 K CA -0.479 55.480 56.287 -0.547 0.000 0.793 25 K CB 2.255 34.376 32.500 -0.630 0.000 1.211 25 K HN 0.696 nan 8.250 nan 0.000 0.426 26 c N 2.542 120.739 118.600 -0.672 0.000 2.626 26 c HA 0.728 5.298 4.570 -0.001 0.000 0.310 26 c C -0.865 172.892 174.090 -0.554 0.000 1.191 26 c CA -0.969 55.006 56.329 -0.589 0.000 1.517 26 c CB -0.140 42.196 42.510 -0.290 0.000 2.102 26 c HN 0.889 nan 8.230 nan 0.000 0.479 27 F N -0.046 119.882 119.950 -0.037 0.000 2.715 27 F HA 0.847 5.374 4.527 -0.001 0.000 0.318 27 F C -0.859 174.957 175.800 0.027 0.000 1.141 27 F CA -1.312 56.690 58.000 0.004 0.000 0.950 27 F CB 1.136 40.142 39.000 0.010 0.000 1.374 27 F HN 0.182 nan 8.300 nan 0.000 0.477 28 V N 1.123 121.243 119.914 0.343 0.000 2.483 28 V HA 0.688 4.807 4.120 -0.001 0.000 0.297 28 V C 0.516 176.701 176.094 0.150 0.000 1.027 28 V CA -0.063 62.370 62.300 0.222 0.000 0.855 28 V CB 0.446 32.455 31.823 0.310 0.000 0.995 28 V HN 1.349 nan 8.190 nan 0.000 0.424 29 G N 5.143 113.970 108.800 0.044 0.000 2.596 29 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.304 29 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.304 29 G C 0.573 175.433 174.900 -0.066 0.000 1.189 29 G CA 1.064 46.255 45.100 0.151 0.000 0.986 29 G HN 0.692 nan 8.290 nan 0.000 0.548 30 E N 0.224 120.398 120.200 -0.045 0.000 2.473 30 E HA 0.340 4.689 4.350 -0.001 0.000 0.204 30 E C 1.126 177.700 176.600 -0.043 0.000 0.994 30 E CA -0.200 56.099 56.400 -0.170 0.000 0.945 30 E CB 0.177 29.814 29.700 -0.105 0.000 0.990 30 E HN 0.547 nan 8.360 nan 0.000 0.493 31 I N 2.527 123.145 120.570 0.080 0.000 2.769 31 I HA -0.068 4.101 4.170 -0.001 0.000 0.285 31 I C 0.455 176.741 176.117 0.281 0.000 1.173 31 I CA 0.007 61.408 61.300 0.168 0.000 1.389 31 I CB -0.089 38.035 38.000 0.206 0.000 1.404 31 I HN 0.101 nan 8.210 nan 0.000 0.544 32 L N 7.255 128.648 121.223 0.284 0.000 2.453 32 L HA 0.294 4.633 4.340 -0.001 0.000 0.261 32 L C 0.613 177.574 176.870 0.153 0.000 1.179 32 L CA 0.303 55.345 54.840 0.336 0.000 0.813 32 L CB 0.984 43.215 42.059 0.286 0.000 1.110 32 L HN 0.635 nan 8.230 nan 0.000 0.466 33 I N 2.170 122.756 120.570 0.027 0.000 4.046 33 I HA 0.216 4.385 4.170 -0.001 0.000 0.285 33 I C -0.452 175.602 176.117 -0.105 0.000 1.183 33 I CA -0.066 61.175 61.300 -0.097 0.000 1.337 33 I CB 1.014 38.886 38.000 -0.214 0.000 1.478 33 I HN 0.413 nan 8.210 nan 0.000 0.452 34 L N 0.438 121.590 121.223 -0.118 0.000 2.464 34 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 34 L C -1.584 175.257 176.870 -0.048 0.000 0.965 34 L CA -0.519 54.273 54.840 -0.080 0.000 0.833 34 L CB 2.331 44.325 42.059 -0.109 0.000 1.296 34 L HN 0.120 nan 8.230 nan 0.000 0.405 35 H N 5.218 124.235 119.070 -0.089 0.000 2.860 35 H HA 0.608 5.163 4.556 -0.001 0.000 0.312 35 H C -1.596 173.699 175.328 -0.056 0.000 0.995 35 H CA -0.590 55.410 56.048 -0.079 0.000 1.311 35 H CB 1.248 30.976 29.762 -0.057 0.000 1.478 35 H HN 0.558 nan 8.280 nan 0.000 0.508 36 L N 3.503 124.852 121.223 0.211 0.000 2.279 36 L HA 0.690 5.029 4.340 -0.001 0.000 0.262 36 L C -0.522 176.419 176.870 0.118 0.000 1.019 36 L CA -0.894 54.044 54.840 0.163 0.000 0.823 36 L CB 2.088 44.231 42.059 0.141 0.000 1.358 36 L HN 0.822 nan 8.230 nan 0.000 0.432 37 S N -0.755 114.898 115.700 -0.077 0.000 2.727 37 S HA 0.140 4.609 4.470 -0.001 0.000 0.275 37 S C -1.754 172.435 174.600 -0.685 0.000 0.995 37 S CA -1.248 56.582 58.200 -0.618 0.000 0.893 37 S CB 0.655 63.649 63.200 -0.344 0.000 1.135 37 S HN 0.684 nan 8.310 nan 0.000 0.460 38 N N 1.429 119.466 118.700 -1.105 0.000 2.475 38 N HA 0.403 5.142 4.740 -0.001 0.000 0.267 38 N C 1.144 176.483 175.510 -0.285 0.000 1.169 38 N CA 0.230 52.956 53.050 -0.540 0.000 0.947 38 N CB 0.317 38.482 38.487 -0.537 0.000 1.061 38 N HN 1.176 nan 8.380 nan 0.000 0.466 39 I N -1.930 118.559 120.570 -0.135 0.000 2.771 39 I HA -0.326 3.843 4.170 -0.001 0.000 0.253 39 I C -0.823 175.244 176.117 -0.084 0.000 0.556 39 I CA 0.734 61.985 61.300 -0.082 0.000 0.705 39 I CB -1.234 36.721 38.000 -0.075 0.000 4.046 39 I HN 0.498 nan 8.210 nan 0.000 0.954 40 N N 1.748 120.379 118.700 -0.115 0.000 2.229 40 N HA 0.704 5.444 4.740 -0.001 0.000 0.298 40 N C -1.432 174.024 175.510 -0.089 0.000 1.114 40 N CA -0.688 52.298 53.050 -0.107 0.000 0.776 40 N CB 1.680 40.082 38.487 -0.142 0.000 1.501 40 N HN 0.114 nan 8.380 nan 0.000 0.474 41 K N -1.268 119.083 120.400 -0.082 0.000 2.589 41 K HA 0.678 4.997 4.320 -0.001 0.000 0.253 41 K C -1.261 175.299 176.600 -0.067 0.000 0.974 41 K CA -0.785 55.471 56.287 -0.053 0.000 0.835 41 K CB 0.582 33.069 32.500 -0.022 0.000 1.272 41 K HN 0.538 nan 8.250 nan 0.000 0.444 42 T N -0.475 114.036 114.554 -0.071 0.000 2.778 42 T HA 0.896 5.245 4.350 -0.001 0.000 0.293 42 T C -0.742 173.938 174.700 -0.033 0.000 1.144 42 T CA -0.910 61.150 62.100 -0.066 0.000 1.010 42 T CB 1.238 70.040 68.868 -0.111 0.000 1.325 42 T HN 0.491 nan 8.240 nan 0.000 0.515 43 M N 0.638 120.223 119.600 -0.024 0.000 3.138 43 M HA 0.288 4.767 4.480 -0.001 0.000 0.195 43 M C -1.795 174.503 176.300 -0.005 0.000 0.650 43 M CA -0.347 54.949 55.300 -0.007 0.000 0.910 43 M CB 0.797 33.390 32.600 -0.012 0.000 1.400 43 M HN 1.296 nan 8.290 nan 0.000 0.597 44 T N -1.220 113.337 114.554 0.006 0.000 3.170 44 T HA 0.760 5.110 4.350 -0.001 0.000 0.315 44 T C -0.711 173.999 174.700 0.017 0.000 0.967 44 T CA -0.582 61.523 62.100 0.008 0.000 1.024 44 T CB 1.987 70.860 68.868 0.008 0.000 1.018 44 T HN 0.712 nan 8.240 nan 0.000 0.449 45 S N 1.165 116.873 115.700 0.014 0.000 2.745 45 S HA 0.933 5.402 4.470 -0.001 0.000 0.306 45 S C 0.716 175.326 174.600 0.018 0.000 1.137 45 S CA 0.199 58.411 58.200 0.020 0.000 0.900 45 S CB 1.346 64.556 63.200 0.017 0.000 1.176 45 S HN 2.027 nan 8.310 nan 0.000 0.520 46 G N 1.250 110.063 108.800 0.022 0.000 2.789 46 G HA2 0.030 3.990 3.960 -0.001 0.000 0.218 46 G HA3 0.030 3.990 3.960 -0.001 0.000 0.218 46 G C -0.617 174.296 174.900 0.021 0.000 0.980 46 G CA -0.381 44.730 45.100 0.018 0.000 0.848 46 G HN 0.575 nan 8.290 nan 0.000 0.591 47 D N 0.381 120.798 120.400 0.029 0.000 2.466 47 D HA 0.485 5.125 4.640 -0.001 0.000 0.262 47 D C -1.112 175.208 176.300 0.032 0.000 1.177 47 D CA -0.947 53.071 54.000 0.031 0.000 1.035 47 D CB 1.200 42.024 40.800 0.039 0.000 1.105 47 D HN 0.021 nan 8.370 nan 0.000 0.551 48 P HA 0.081 nan 4.420 nan 0.000 0.309 48 P C 0.773 178.093 177.300 0.033 0.000 1.423 48 P CA 0.055 63.169 63.100 0.024 0.000 0.814 48 P CB -0.077 31.632 31.700 0.016 0.000 1.900 49 G N -1.093 107.722 108.800 0.025 0.000 3.186 49 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.214 49 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.214 49 G C 0.637 175.563 174.900 0.042 0.000 1.222 49 G CA 0.225 45.342 45.100 0.028 0.000 0.921 49 G HN 0.361 nan 8.290 nan 0.000 0.504 50 E N -0.233 120.009 120.200 0.070 0.000 2.799 50 E HA -0.001 4.348 4.350 -0.001 0.000 0.298 50 E C 2.328 179.063 176.600 0.226 0.000 0.805 50 E CA 0.646 57.120 56.400 0.122 0.000 1.265 50 E CB -0.133 29.620 29.700 0.088 0.000 2.052 50 E HN 0.261 nan 8.360 nan 0.000 0.541 51 T N -0.155 114.494 114.554 0.158 0.000 3.139 51 T HA 0.037 4.386 4.350 -0.001 0.000 0.267 51 T C 1.567 176.317 174.700 0.084 0.000 1.164 51 T CA 0.671 62.844 62.100 0.121 0.000 1.075 51 T CB -0.144 68.767 68.868 0.071 0.000 0.904 51 T HN 0.215 nan 8.240 nan 0.000 0.540 52 A N 2.301 125.179 122.820 0.097 0.000 1.930 52 A HA 0.053 4.372 4.320 -0.001 0.000 0.215 52 A C 2.234 179.864 177.584 0.077 0.000 1.176 52 A CA 1.175 53.252 52.037 0.067 0.000 0.632 52 A CB -0.519 18.516 19.000 0.058 0.000 0.819 52 A HN 0.515 nan 8.150 nan 0.000 0.445 53 N N -0.106 118.684 118.700 0.151 0.000 2.395 53 N HA 0.155 4.895 4.740 -0.001 0.000 0.175 53 N C 1.694 177.241 175.510 0.061 0.000 1.029 53 N CA 0.970 54.128 53.050 0.180 0.000 0.897 53 N CB -0.226 38.471 38.487 0.352 0.000 0.991 53 N HN 0.394 nan 8.380 nan 0.000 0.441 54 A N -0.134 122.700 122.820 0.023 0.000 1.978 54 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 54 A C 2.158 179.624 177.584 -0.197 0.000 1.170 54 A CA 1.755 53.587 52.037 -0.341 0.000 0.636 54 A CB -0.894 18.023 19.000 -0.137 0.000 0.810 54 A HN 0.231 nan 8.150 nan 0.000 0.448 55 T N -1.059 113.452 114.554 -0.072 0.000 2.851 55 T HA -0.064 4.286 4.350 -0.001 0.000 0.262 55 T C 1.860 176.526 174.700 -0.056 0.000 1.043 55 T CA 1.360 63.428 62.100 -0.054 0.000 1.140 55 T CB -0.083 68.775 68.868 -0.017 0.000 0.872 55 T HN 0.706 nan 8.240 nan 0.000 0.446 56 E N 0.208 120.384 120.200 -0.040 0.000 2.152 56 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 56 E C 2.097 178.656 176.600 -0.067 0.000 0.983 56 E CA 0.495 56.873 56.400 -0.037 0.000 0.818 56 E CB 0.036 29.728 29.700 -0.012 0.000 0.758 56 E HN 0.177 nan 8.360 nan 0.000 0.467 57 V N 1.308 121.156 119.914 -0.109 0.000 2.407 57 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 57 V C 2.407 178.407 176.094 -0.157 0.000 1.041 57 V CA 1.876 64.085 62.300 -0.153 0.000 1.040 57 V CB -0.284 31.385 31.823 -0.257 0.000 0.671 57 V HN 0.248 nan 8.190 nan 0.000 0.455 58 K N -0.037 120.262 120.400 -0.168 0.000 2.281 58 K HA -0.217 4.102 4.320 -0.001 0.000 0.203 58 K C 1.992 178.542 176.600 -0.083 0.000 1.046 58 K CA 1.558 57.767 56.287 -0.131 0.000 0.938 58 K CB -0.066 32.364 32.500 -0.117 0.000 0.737 58 K HN 0.403 nan 8.250 nan 0.000 0.458 59 K N -0.211 120.146 120.400 -0.072 0.000 2.243 59 K HA -0.039 4.280 4.320 -0.001 0.000 0.201 59 K C 2.164 178.736 176.600 -0.046 0.000 1.051 59 K CA 0.768 57.027 56.287 -0.047 0.000 0.970 59 K CB -0.063 32.415 32.500 -0.036 0.000 0.755 59 K HN 0.179 nan 8.250 nan 0.000 0.465 60 c N 0.921 119.482 118.600 -0.064 0.000 2.446 60 c HA 0.070 4.640 4.570 -0.001 0.000 0.279 60 c C 2.167 176.221 174.090 -0.060 0.000 1.366 60 c CA 0.455 56.744 56.329 -0.067 0.000 1.763 60 c CB -0.710 41.742 42.510 -0.096 0.000 1.929 60 c HN 0.330 nan 8.230 nan 0.000 0.509 61 L N -0.900 120.283 121.223 -0.066 0.000 2.269 61 L HA 0.040 4.379 4.340 -0.001 0.000 0.200 61 L C 2.631 179.484 176.870 -0.028 0.000 1.069 61 L CA 1.188 55.997 54.840 -0.051 0.000 0.804 61 L CB -1.525 40.488 42.059 -0.076 0.000 0.987 61 L HN 0.089 nan 8.230 nan 0.000 0.468 62 T N -0.071 114.465 114.554 -0.030 0.000 2.634 62 T HA -0.347 4.003 4.350 -0.001 0.000 0.256 62 T C 1.910 176.611 174.700 0.001 0.000 1.131 62 T CA 2.068 64.161 62.100 -0.011 0.000 1.149 62 T CB -0.253 68.611 68.868 -0.007 0.000 0.849 62 T HN 0.249 nan 8.240 nan 0.000 0.457 63 Q N -0.022 119.781 119.800 0.005 0.000 2.008 63 Q HA 0.034 4.373 4.340 -0.001 0.000 0.196 63 Q C -0.296 175.711 176.000 0.012 0.000 0.973 63 Q CA 1.458 57.269 55.803 0.013 0.000 0.826 63 Q CB -1.603 27.148 28.738 0.021 0.000 0.894 63 Q HN 0.390 nan 8.270 nan 0.000 0.439 64 P HA -0.169 nan 4.420 nan 0.000 0.217 64 P C 1.463 178.776 177.300 0.022 0.000 1.148 64 P CA 1.239 64.363 63.100 0.040 0.000 0.834 64 P CB -0.156 31.579 31.700 0.058 0.000 0.783 65 L N -0.937 120.292 121.223 0.010 0.000 2.068 65 L HA -0.094 4.246 4.340 -0.001 0.000 0.204 65 L C 2.464 179.283 176.870 -0.084 0.000 1.076 65 L CA 1.472 56.308 54.840 -0.007 0.000 0.753 65 L CB -0.664 41.391 42.059 -0.007 0.000 0.910 65 L HN -0.082 nan 8.230 nan 0.000 0.439 66 K N 0.060 120.408 120.400 -0.086 0.000 2.113 66 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 66 K C 1.814 178.335 176.600 -0.133 0.000 1.047 66 K CA 1.553 57.746 56.287 -0.156 0.000 0.928 66 K CB -0.163 32.319 32.500 -0.031 0.000 0.716 66 K HN 0.309 nan 8.250 nan 0.000 0.446 67 N N 0.896 119.564 118.700 -0.052 0.000 2.270 67 N HA -0.100 4.640 4.740 -0.001 0.000 0.181 67 N C 1.763 177.254 175.510 -0.032 0.000 1.016 67 N CA 0.668 53.703 53.050 -0.024 0.000 0.870 67 N CB -0.134 38.350 38.487 -0.004 0.000 0.979 67 N HN 0.142 nan 8.380 nan 0.000 0.431 68 L N 0.358 121.553 121.223 -0.047 0.000 1.976 68 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 68 L C 2.013 178.875 176.870 -0.014 0.000 1.071 68 L CA 1.133 55.951 54.840 -0.036 0.000 0.746 68 L CB -0.297 41.732 42.059 -0.050 0.000 0.890 68 L HN 0.188 nan 8.230 nan 0.000 0.432 69 C N -0.643 118.599 119.300 -0.096 0.000 2.403 69 C HA -0.228 4.231 4.460 -0.001 0.000 0.279 69 C C 2.691 177.735 174.990 0.091 0.000 1.269 69 C CA 0.911 59.863 59.018 -0.111 0.000 1.774 69 C CB -0.832 26.521 27.740 -0.644 0.000 1.993 69 C HN 0.566 nan 8.230 nan 0.000 0.496 70 Q N 1.300 121.137 119.800 0.061 0.000 1.993 70 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 70 Q C 2.383 178.391 176.000 0.013 0.000 0.984 70 Q CA 1.672 57.552 55.803 0.128 0.000 0.837 70 Q CB -0.321 28.463 28.738 0.077 0.000 0.902 70 Q HN 0.341 nan 8.270 nan 0.000 0.423 71 K N 0.251 120.647 120.400 -0.006 0.000 2.044 71 K HA -0.112 4.208 4.320 -0.001 0.000 0.210 71 K C 2.014 178.544 176.600 -0.117 0.000 1.049 71 K CA 1.366 57.626 56.287 -0.046 0.000 0.927 71 K CB -0.745 31.784 32.500 0.048 0.000 0.713 71 K HN 0.332 nan 8.250 nan 0.000 0.443 72 L N 0.229 121.433 121.223 -0.031 0.000 2.265 72 L HA -0.131 4.208 4.340 -0.001 0.000 0.215 72 L C 2.646 179.455 176.870 -0.101 0.000 1.117 72 L CA 0.917 55.708 54.840 -0.081 0.000 0.782 72 L CB -0.270 41.858 42.059 0.116 0.000 0.914 72 L HN 0.208 nan 8.230 nan 0.000 0.441 73 R N 0.341 120.802 120.500 -0.065 0.000 2.075 73 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 73 R C 2.091 178.179 176.300 -0.353 0.000 1.114 73 R CA 1.291 57.288 56.100 -0.170 0.000 0.972 73 R CB 0.039 30.212 30.300 -0.213 0.000 0.869 73 R HN 0.429 nan 8.270 nan 0.000 0.437 74 N N 0.939 119.455 118.700 -0.307 0.000 2.142 74 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 74 N C 1.538 176.852 175.510 -0.326 0.000 1.023 74 N CA 0.985 53.850 53.050 -0.308 0.000 0.852 74 N CB -0.281 38.056 38.487 -0.251 0.000 0.998 74 N HN 0.061 nan 8.380 nan 0.000 0.424 75 K N 1.414 121.567 120.400 -0.411 0.000 2.074 75 K HA -0.110 4.210 4.320 -0.001 0.000 0.209 75 K C 2.014 178.417 176.600 -0.328 0.000 1.048 75 K CA 1.076 56.991 56.287 -0.620 0.000 0.926 75 K CB -0.393 31.422 32.500 -1.142 0.000 0.713 75 K HN 0.256 nan 8.250 nan 0.000 0.444 76 V N -3.353 116.466 119.914 -0.159 0.000 2.878 76 V HA 0.038 4.157 4.120 -0.001 0.000 0.250 76 V C 1.581 177.675 176.094 -0.000 0.000 1.075 76 V CA 1.574 63.942 62.300 0.113 0.000 1.096 76 V CB 0.089 32.029 31.823 0.194 0.000 0.724 76 V HN 0.098 nan 8.190 nan 0.000 0.467 77 S N 1.505 117.068 115.700 -0.229 0.000 2.527 77 S HA 0.106 4.575 4.470 -0.001 0.000 0.222 77 S C 1.306 175.854 174.600 -0.088 0.000 0.985 77 S CA 0.752 58.833 58.200 -0.199 0.000 0.921 77 S CB -0.383 62.560 63.200 -0.429 0.000 0.772 77 S HN 0.704 nan 8.310 nan 0.000 0.529 78 N N 1.216 119.858 118.700 -0.096 0.000 2.214 78 N HA 0.123 4.862 4.740 -0.001 0.000 0.214 78 N C -0.462 175.039 175.510 -0.015 0.000 1.132 78 N CA 0.187 53.192 53.050 -0.075 0.000 0.856 78 N CB 0.790 39.197 38.487 -0.134 0.000 1.020 78 N HN 0.138 nan 8.380 nan 0.000 0.509 79 T N 0.585 115.165 114.554 0.043 0.000 2.829 79 T HA 0.242 4.591 4.350 -0.001 0.000 0.282 79 T C 0.739 175.443 174.700 0.006 0.000 0.990 79 T CA -0.466 61.669 62.100 0.059 0.000 1.028 79 T CB 1.656 70.608 68.868 0.139 0.000 0.951 79 T HN -0.106 nan 8.240 nan 0.000 0.460 80 K N 2.659 123.035 120.400 -0.041 0.000 3.245 80 K HA 0.144 4.463 4.320 -0.001 0.000 0.285 80 K C 0.510 177.061 176.600 -0.081 0.000 1.156 80 K CA -0.285 55.987 56.287 -0.024 0.000 1.162 80 K CB -0.723 31.752 32.500 -0.041 0.000 1.365 80 K HN 0.478 nan 8.250 nan 0.000 0.316 81 V N -1.376 118.479 119.914 -0.098 0.000 2.585 81 V HA 0.106 4.225 4.120 -0.001 0.000 0.296 81 V C 0.255 176.227 176.094 -0.203 0.000 1.035 81 V CA -0.184 61.972 62.300 -0.240 0.000 1.084 81 V CB 0.725 32.449 31.823 -0.165 0.000 0.953 81 V HN 0.196 nan 8.190 nan 0.000 0.483 82 D N 1.719 122.044 120.400 -0.126 0.000 2.497 82 D HA 0.487 5.127 4.640 -0.001 0.000 0.243 82 D C 0.025 176.255 176.300 -0.117 0.000 1.039 82 D CA -0.120 53.803 54.000 -0.128 0.000 1.052 82 D CB 1.835 42.665 40.800 0.049 0.000 1.344 82 D HN 0.878 nan 8.370 nan 0.000 0.553 83 T N 1.257 115.792 114.554 -0.032 0.000 3.645 83 T HA -0.147 4.203 4.350 -0.001 0.000 0.400 83 T C -0.479 174.206 174.700 -0.024 0.000 0.764 83 T CA 0.169 62.278 62.100 0.015 0.000 2.104 83 T CB -1.653 67.223 68.868 0.014 0.000 1.737 83 T HN 0.312 nan 8.240 nan 0.000 0.763 84 H N 1.696 120.798 119.070 0.053 0.000 2.767 84 H HA 0.218 4.773 4.556 -0.001 0.000 0.316 84 H C 0.983 176.334 175.328 0.038 0.000 1.059 84 H CA -0.054 56.023 56.048 0.049 0.000 1.461 84 H CB 1.230 31.017 29.762 0.041 0.000 1.475 84 H HN 0.128 nan 8.280 nan 0.000 0.531 85 K N 1.540 122.027 120.400 0.145 0.000 2.437 85 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 85 K C 0.163 176.831 176.600 0.113 0.000 1.026 85 K CA 0.112 56.457 56.287 0.096 0.000 1.153 85 K CB -0.271 32.267 32.500 0.062 0.000 0.863 85 K HN 0.874 nan 8.250 nan 0.000 0.502 86 T N -1.875 112.794 114.554 0.193 0.000 4.039 86 T HA -0.202 4.147 4.350 -0.001 0.000 0.352 86 T C 0.417 175.201 174.700 0.141 0.000 0.756 86 T CA 0.861 63.065 62.100 0.172 0.000 1.923 86 T CB -2.353 66.549 68.868 0.058 0.000 1.848 86 T HN 0.379 nan 8.240 nan 0.000 0.835 87 N N 1.432 120.235 118.700 0.171 0.000 2.405 87 N HA -0.064 4.676 4.740 -0.001 0.000 0.189 87 N C 2.094 177.645 175.510 0.067 0.000 1.021 87 N CA 1.855 54.966 53.050 0.101 0.000 0.891 87 N CB -0.702 37.846 38.487 0.102 0.000 0.955 87 N HN 1.243 nan 8.380 nan 0.000 0.443 88 G N 0.642 109.509 108.800 0.111 0.000 5.005 88 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.251 88 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.251 88 G C -0.363 174.663 174.900 0.209 0.000 1.536 88 G CA 0.385 45.543 45.100 0.097 0.000 1.060 88 G HN 0.499 nan 8.290 nan 0.000 0.683 89 Y N 1.333 121.694 120.300 0.101 0.000 2.396 89 Y HA 0.744 5.293 4.550 -0.001 0.000 0.332 89 Y C -2.675 173.301 175.900 0.126 0.000 1.034 89 Y CA -2.742 55.422 58.100 0.106 0.000 1.057 89 Y CB 1.161 39.664 38.460 0.073 0.000 1.220 89 Y HN 0.462 nan 8.280 nan 0.000 0.440 90 P HA -0.038 nan 4.420 nan 0.000 0.269 90 P C -0.806 176.673 177.300 0.297 0.000 1.211 90 P CA 0.353 63.601 63.100 0.247 0.000 0.781 90 P CB 0.851 32.666 31.700 0.192 0.000 0.877 91 H N 1.837 120.998 119.070 0.152 0.000 2.800 91 H HA 0.367 4.922 4.556 -0.001 0.000 0.291 91 H C -0.681 174.759 175.328 0.187 0.000 1.076 91 H CA -0.420 55.724 56.048 0.159 0.000 1.452 91 H CB -0.118 29.704 29.762 0.101 0.000 1.461 91 H HN 0.170 nan 8.280 nan 0.000 0.488 92 L N 4.548 125.627 121.223 -0.240 0.000 2.322 92 L HA 0.401 4.741 4.340 -0.001 0.000 0.279 92 L C -1.054 175.662 176.870 -0.257 0.000 1.036 92 L CA -0.632 54.148 54.840 -0.100 0.000 0.807 92 L CB 1.585 43.749 42.059 0.174 0.000 1.226 92 L HN 0.808 nan 8.230 nan 0.000 0.433 93 Q N 3.626 123.391 119.800 -0.059 0.000 2.303 93 Q HA 0.621 4.961 4.340 -0.001 0.000 0.267 93 Q C -2.003 174.028 176.000 0.051 0.000 1.011 93 Q CA -0.451 55.358 55.803 0.009 0.000 0.740 93 Q CB 1.629 30.433 28.738 0.110 0.000 1.250 93 Q HN 0.498 nan 8.270 nan 0.000 0.458 94 V N 2.631 122.569 119.914 0.041 0.000 2.732 94 V HA 0.809 4.928 4.120 -0.001 0.000 0.310 94 V C -0.297 175.770 176.094 -0.045 0.000 1.053 94 V CA -0.647 61.631 62.300 -0.037 0.000 0.957 94 V CB 2.214 34.048 31.823 0.018 0.000 1.018 94 V HN 0.846 nan 8.190 nan 0.000 0.452 95 T N 4.628 119.111 114.554 -0.119 0.000 3.011 95 T HA 0.435 4.785 4.350 -0.001 0.000 0.303 95 T C -0.747 173.813 174.700 -0.233 0.000 0.997 95 T CA -0.316 61.709 62.100 -0.125 0.000 1.007 95 T CB 1.335 70.146 68.868 -0.095 0.000 1.017 95 T HN 0.566 nan 8.240 nan 0.000 0.443 96 M N 4.714 124.102 119.600 -0.353 0.000 2.227 96 M HA 0.588 5.067 4.480 -0.001 0.000 0.335 96 M C -1.721 174.303 176.300 -0.460 0.000 1.053 96 M CA -0.900 53.961 55.300 -0.732 0.000 0.973 96 M CB 0.654 32.511 32.600 -1.238 0.000 1.623 96 M HN 0.631 nan 8.290 nan 0.000 0.434 97 I N 5.881 126.198 120.570 -0.421 0.000 2.411 97 I HA 0.251 4.421 4.170 -0.001 0.000 0.284 97 I C -1.661 174.345 176.117 -0.185 0.000 1.012 97 I CA -0.710 60.445 61.300 -0.242 0.000 1.119 97 I CB 1.532 39.415 38.000 -0.195 0.000 1.261 97 I HN 0.580 nan 8.210 nan 0.000 0.448 98 Y N 9.604 129.770 120.300 -0.223 0.000 2.328 98 Y HA 0.563 5.113 4.550 -0.001 0.000 0.333 98 Y C -2.732 173.111 175.900 -0.095 0.000 0.958 98 Y CA -2.574 55.427 58.100 -0.166 0.000 1.167 98 Y CB 1.833 40.196 38.460 -0.162 0.000 1.151 98 Y HN 0.304 nan 8.280 nan 0.000 0.470 99 P HA 0.170 nan 4.420 nan 0.000 0.298 99 P C -1.310 175.571 177.300 -0.699 0.000 1.314 99 P CA -0.774 62.022 63.100 -0.507 0.000 0.854 99 P CB 1.327 32.827 31.700 -0.332 0.000 1.019 100 Q N 1.752 121.378 119.800 -0.291 0.000 2.320 100 Q HA -0.041 4.298 4.340 -0.001 0.000 0.311 100 Q C 1.079 176.978 176.000 -0.167 0.000 1.083 100 Q CA 0.435 56.163 55.803 -0.124 0.000 1.001 100 Q CB 0.381 29.106 28.738 -0.022 0.000 1.074 100 Q HN 0.572 nan 8.270 nan 0.000 0.379 101 S N 2.942 118.581 115.700 -0.101 0.000 2.469 101 S HA -0.213 4.256 4.470 -0.001 0.000 0.238 101 S C 0.535 175.117 174.600 -0.030 0.000 0.998 101 S CA 1.063 59.226 58.200 -0.061 0.000 0.957 101 S CB -0.027 63.205 63.200 0.054 0.000 0.764 101 S HN 0.860 nan 8.310 nan 0.000 0.514 102 Q N 0.503 120.294 119.800 -0.014 0.000 2.346 102 Q HA -0.251 4.088 4.340 -0.001 0.000 0.302 102 Q C 1.058 177.054 176.000 -0.006 0.000 1.196 102 Q CA 0.457 56.253 55.803 -0.011 0.000 0.929 102 Q CB -2.157 26.567 28.738 -0.025 0.000 1.245 102 Q HN 1.039 nan 8.270 nan 0.000 0.502 103 G N -1.237 107.565 108.800 0.005 0.000 2.284 103 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 103 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 103 G C 0.223 175.128 174.900 0.008 0.000 1.009 103 G CA -0.035 45.069 45.100 0.007 0.000 0.625 103 G HN 0.330 nan 8.290 nan 0.000 0.501 104 R N 1.003 121.503 120.500 0.000 0.000 2.652 104 R HA 0.580 4.919 4.340 -0.001 0.000 0.271 104 R C 0.297 176.609 176.300 0.019 0.000 1.129 104 R CA 0.428 56.529 56.100 0.001 0.000 1.200 104 R CB -0.004 30.286 30.300 -0.017 0.000 1.146 104 R HN 0.124 nan 8.270 nan 0.000 0.581 105 T N 3.172 117.741 114.554 0.025 0.000 2.779 105 T HA 0.162 4.512 4.350 -0.001 0.000 0.296 105 T C -2.223 172.515 174.700 0.065 0.000 0.938 105 T CA -1.057 61.072 62.100 0.049 0.000 1.119 105 T CB 0.606 69.504 68.868 0.049 0.000 0.891 105 T HN 0.302 nan 8.240 nan 0.000 0.526 106 P HA 0.103 nan 4.420 nan 0.000 0.260 106 P C -0.606 176.808 177.300 0.190 0.000 1.172 106 P CA 0.146 63.375 63.100 0.214 0.000 0.760 106 P CB 0.274 32.110 31.700 0.228 0.000 0.773 107 S N 1.866 117.668 115.700 0.171 0.000 2.550 107 S HA 0.896 5.365 4.470 -0.001 0.000 0.270 107 S C -1.114 173.528 174.600 0.070 0.000 1.145 107 S CA -0.787 57.470 58.200 0.095 0.000 0.852 107 S CB 2.185 65.395 63.200 0.017 0.000 1.119 107 S HN 0.487 nan 8.310 nan 0.000 0.465 108 A N 1.002 123.837 122.820 0.024 0.000 2.504 108 A HA 1.013 5.332 4.320 -0.001 0.000 0.285 108 A C -0.377 177.085 177.584 -0.203 0.000 1.261 108 A CA -0.498 51.485 52.037 -0.090 0.000 0.741 108 A CB 1.294 20.207 19.000 -0.145 0.000 1.327 108 A HN 1.904 nan 8.150 nan 0.000 0.441 109 T N -2.802 111.548 114.554 -0.340 0.000 2.921 109 T HA 0.599 4.949 4.350 -0.001 0.000 0.297 109 T C -1.597 172.860 174.700 -0.405 0.000 1.013 109 T CA -0.174 61.705 62.100 -0.369 0.000 0.990 109 T CB 0.607 69.252 68.868 -0.371 0.000 1.023 109 T HN 0.569 nan 8.240 nan 0.000 0.447 110 W N 1.630 122.790 121.300 -0.234 0.000 2.478 110 W HA 0.582 5.241 4.660 -0.001 0.000 0.318 110 W C 0.081 176.394 176.519 -0.343 0.000 1.062 110 W CA -0.623 56.566 57.345 -0.259 0.000 1.210 110 W CB 1.389 30.787 29.460 -0.103 0.000 1.325 110 W HN 0.669 nan 8.180 nan 0.000 0.496 111 E N 2.959 123.005 120.200 -0.258 0.000 2.191 111 E HA 0.388 4.737 4.350 -0.001 0.000 0.263 111 E C -1.289 175.095 176.600 -0.360 0.000 0.881 111 E CA -0.922 55.370 56.400 -0.180 0.000 0.757 111 E CB 1.495 31.146 29.700 -0.081 0.000 1.147 111 E HN 0.139 nan 8.360 nan 0.000 0.414 112 F N 2.009 121.906 119.950 -0.088 0.000 2.421 112 F HA 0.336 4.862 4.527 -0.001 0.000 0.337 112 F C 0.745 176.392 175.800 -0.256 0.000 1.105 112 F CA -0.942 56.903 58.000 -0.257 0.000 1.049 112 F CB 0.984 39.538 39.000 -0.742 0.000 1.139 112 F HN 0.306 nan 8.300 nan 0.000 0.479 113 N N 4.188 122.903 118.700 0.025 0.000 2.690 113 N HA 0.274 5.013 4.740 -0.001 0.000 0.255 113 N C -1.377 174.098 175.510 -0.059 0.000 1.195 113 N CA -0.200 52.846 53.050 -0.006 0.000 0.790 113 N CB 0.390 39.009 38.487 0.221 0.000 1.216 113 N HN 0.582 nan 8.380 nan 0.000 0.528 114 I N 1.718 122.207 120.570 -0.136 0.000 2.396 114 I HA 0.052 4.221 4.170 -0.001 0.000 0.289 114 I C 0.996 177.131 176.117 0.030 0.000 1.056 114 I CA -0.268 61.034 61.300 0.004 0.000 1.365 114 I CB 0.697 38.702 38.000 0.008 0.000 1.407 114 I HN 0.424 nan 8.210 nan 0.000 0.509 115 S N 4.152 119.926 115.700 0.123 0.000 3.420 115 S HA -0.255 4.214 4.470 -0.001 0.000 0.367 115 S C 0.611 175.249 174.600 0.064 0.000 1.063 115 S CA 1.258 59.549 58.200 0.150 0.000 1.073 115 S CB -1.092 62.196 63.200 0.146 0.000 0.905 115 S HN 1.030 nan 8.310 nan 0.000 0.485 116 D N -1.859 118.545 120.400 0.007 0.000 3.006 116 D HA -0.185 4.454 4.640 -0.001 0.000 0.208 116 D C 0.966 177.204 176.300 -0.103 0.000 1.116 116 D CA 1.676 55.703 54.000 0.046 0.000 0.998 116 D CB -1.478 39.423 40.800 0.169 0.000 1.124 116 D HN 0.575 nan 8.370 nan 0.000 0.413 117 S N -1.777 113.721 115.700 -0.337 0.000 2.444 117 S HA 0.130 4.599 4.470 -0.001 0.000 0.223 117 S C 0.425 174.539 174.600 -0.809 0.000 1.054 117 S CA 0.224 58.154 58.200 -0.450 0.000 0.947 117 S CB 0.271 63.185 63.200 -0.477 0.000 0.850 117 S HN 0.297 nan 8.310 nan 0.000 0.527 118 Y N 0.349 120.295 120.300 -0.590 0.000 2.387 118 Y HA 0.638 5.188 4.550 -0.001 0.000 0.330 118 Y C -0.730 174.700 175.900 -0.782 0.000 1.133 118 Y CA -1.471 56.388 58.100 -0.401 0.000 1.152 118 Y CB 0.536 38.917 38.460 -0.131 0.000 1.215 118 Y HN 0.002 nan 8.280 nan 0.000 0.466 119 F N 3.050 123.179 119.950 0.299 0.000 2.605 119 F HA 0.566 5.093 4.527 -0.001 0.000 0.320 119 F C -1.115 174.881 175.800 0.327 0.000 1.159 119 F CA -1.254 56.842 58.000 0.161 0.000 0.999 119 F CB 1.311 40.379 39.000 0.114 0.000 1.258 119 F HN 0.314 nan 8.300 nan 0.000 0.464 120 F N -1.054 119.156 119.950 0.434 0.000 2.664 120 F HA 0.944 5.470 4.527 -0.001 0.000 0.317 120 F C -0.824 175.324 175.800 0.580 0.000 1.108 120 F CA -1.363 56.900 58.000 0.438 0.000 0.957 120 F CB 1.681 40.888 39.000 0.345 0.000 1.365 120 F HN 0.250 nan 8.300 nan 0.000 0.475 121 T N 1.283 116.252 114.554 0.692 0.000 2.909 121 T HA 0.504 4.853 4.350 -0.001 0.000 0.299 121 T C -1.933 172.957 174.700 0.316 0.000 1.073 121 T CA -0.514 61.845 62.100 0.430 0.000 0.999 121 T CB 1.840 70.762 68.868 0.089 0.000 1.098 121 T HN 0.685 nan 8.240 nan 0.000 0.477 122 F N 2.241 122.099 119.950 -0.154 0.000 2.495 122 F HA 0.635 5.161 4.527 -0.001 0.000 0.327 122 F C -1.545 174.026 175.800 -0.381 0.000 1.103 122 F CA -1.021 56.648 58.000 -0.552 0.000 0.949 122 F CB 1.151 39.725 39.000 -0.710 0.000 1.142 122 F HN 0.554 nan 8.300 nan 0.000 0.457 123 Y N 3.977 123.828 120.300 -0.747 0.000 2.464 123 Y HA 0.147 4.697 4.550 -0.001 0.000 0.326 123 Y C 1.411 176.765 175.900 -0.911 0.000 0.969 123 Y CA -0.513 57.248 58.100 -0.566 0.000 1.270 123 Y CB 1.649 39.950 38.460 -0.263 0.000 1.103 123 Y HN 0.724 nan 8.280 nan 0.000 0.491 124 T N -2.070 112.084 114.554 -0.668 0.000 2.803 124 T HA -0.215 4.134 4.350 -0.001 0.000 0.269 124 T C 1.505 176.100 174.700 -0.176 0.000 1.052 124 T CA 1.812 63.631 62.100 -0.467 0.000 1.136 124 T CB 0.046 68.875 68.868 -0.065 0.000 0.864 124 T HN 0.722 nan 8.240 nan 0.000 0.467 125 E N 2.366 122.509 120.200 -0.095 0.000 2.007 125 E HA -0.216 4.133 4.350 -0.001 0.000 0.203 125 E C 1.823 178.414 176.600 -0.015 0.000 1.020 125 E CA 1.745 58.130 56.400 -0.025 0.000 0.845 125 E CB -0.184 29.508 29.700 -0.014 0.000 0.779 125 E HN 0.806 nan 8.360 nan 0.000 0.466 126 N N 0.431 119.117 118.700 -0.022 0.000 2.322 126 N HA -0.046 4.693 4.740 -0.001 0.000 0.194 126 N C 0.088 175.631 175.510 0.055 0.000 1.126 126 N CA 0.219 53.278 53.050 0.015 0.000 0.845 126 N CB 0.029 38.518 38.487 0.004 0.000 0.976 126 N HN 0.247 nan 8.380 nan 0.000 0.475 127 M N 1.001 120.593 119.600 -0.013 0.000 2.303 127 M HA -0.203 4.276 4.480 -0.001 0.000 0.189 127 M C -0.517 175.966 176.300 0.305 0.000 0.688 127 M CA 0.372 55.740 55.300 0.113 0.000 0.479 127 M CB -1.715 31.085 32.600 0.334 0.000 1.094 127 M HN 0.436 nan 8.290 nan 0.000 0.907 128 S N -1.239 114.558 115.700 0.162 0.000 2.578 128 S HA 0.802 5.272 4.470 -0.001 0.000 0.301 128 S C -0.908 173.920 174.600 0.381 0.000 1.091 128 S CA -0.821 57.559 58.200 0.300 0.000 1.032 128 S CB 1.517 64.818 63.200 0.167 0.000 1.064 128 S HN 0.418 nan 8.310 nan 0.000 0.508 129 W N 0.878 122.439 121.300 0.435 0.000 2.606 129 W HA 0.679 5.339 4.660 -0.001 0.000 0.332 129 W C 0.456 177.201 176.519 0.376 0.000 1.052 129 W CA -0.750 56.875 57.345 0.466 0.000 1.223 129 W CB 1.651 31.317 29.460 0.344 0.000 1.383 129 W HN 0.634 nan 8.180 nan 0.000 0.524 130 R N 1.942 122.839 120.500 0.662 0.000 2.532 130 R HA 0.519 4.858 4.340 -0.001 0.000 0.297 130 R C -0.606 175.979 176.300 0.476 0.000 0.984 130 R CA -0.360 56.032 56.100 0.487 0.000 0.884 130 R CB 1.455 32.044 30.300 0.482 0.000 1.182 130 R HN 0.584 nan 8.270 nan 0.000 0.442 131 S N 1.891 117.809 115.700 0.363 0.000 2.638 131 S HA 0.574 5.043 4.470 -0.001 0.000 0.298 131 S C 0.657 175.422 174.600 0.275 0.000 1.111 131 S CA -0.475 57.936 58.200 0.351 0.000 1.027 131 S CB 2.008 65.359 63.200 0.251 0.000 1.064 131 S HN 0.680 nan 8.310 nan 0.000 0.525 132 A N 1.618 124.613 122.820 0.291 0.000 1.887 132 A HA 0.224 4.543 4.320 -0.001 0.000 0.212 132 A C 1.006 178.690 177.584 0.167 0.000 1.198 132 A CA 0.476 52.643 52.037 0.216 0.000 0.628 132 A CB -0.604 18.547 19.000 0.252 0.000 0.847 132 A HN 0.771 nan 8.150 nan 0.000 0.449 133 N N -0.995 117.814 118.700 0.181 0.000 2.776 133 N HA 0.354 5.093 4.740 -0.001 0.000 0.319 133 N C -0.708 174.867 175.510 0.108 0.000 1.316 133 N CA -0.254 52.870 53.050 0.124 0.000 0.890 133 N CB 0.487 39.040 38.487 0.110 0.000 1.165 133 N HN 0.058 nan 8.380 nan 0.000 0.596 134 D N -0.567 119.879 120.400 0.077 0.000 2.417 134 D HA 0.047 4.687 4.640 -0.001 0.000 0.207 134 D C 0.862 177.193 176.300 0.051 0.000 1.075 134 D CA 0.245 54.277 54.000 0.054 0.000 0.851 134 D CB 0.519 41.342 40.800 0.038 0.000 0.976 134 D HN 0.395 nan 8.370 nan 0.000 0.505 135 E N -0.122 120.126 120.200 0.079 0.000 2.230 135 E HA 0.029 4.379 4.350 -0.001 0.000 0.192 135 E C 1.441 178.168 176.600 0.212 0.000 0.987 135 E CA 0.531 57.001 56.400 0.118 0.000 0.841 135 E CB -0.031 29.725 29.700 0.093 0.000 0.783 135 E HN 0.059 nan 8.360 nan 0.000 0.481 136 S N 0.942 116.764 115.700 0.204 0.000 2.404 136 S HA 0.044 4.513 4.470 -0.001 0.000 0.223 136 S C 2.091 176.688 174.600 -0.004 0.000 1.040 136 S CA 0.667 59.017 58.200 0.250 0.000 0.957 136 S CB -0.283 63.127 63.200 0.351 0.000 0.826 136 S HN 0.472 nan 8.310 nan 0.000 0.491 137 G N 1.764 110.573 108.800 0.016 0.000 2.485 137 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.221 137 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.221 137 G C 1.355 176.145 174.900 -0.182 0.000 1.115 137 G CA 1.098 46.156 45.100 -0.070 0.000 0.751 137 G HN 0.404 nan 8.290 nan 0.000 0.567 138 V N 1.160 120.981 119.914 -0.155 0.000 2.244 138 V HA -0.145 3.975 4.120 -0.001 0.000 0.244 138 V C 2.766 178.660 176.094 -0.333 0.000 1.042 138 V CA 1.594 63.780 62.300 -0.190 0.000 1.006 138 V CB -0.501 31.248 31.823 -0.125 0.000 0.641 138 V HN 0.392 nan 8.190 nan 0.000 0.446 139 I N -0.293 120.006 120.570 -0.451 0.000 2.091 139 I HA -0.396 3.774 4.170 -0.001 0.000 0.239 139 I C 2.626 178.155 176.117 -0.981 0.000 1.061 139 I CA 2.497 63.366 61.300 -0.718 0.000 1.317 139 I CB -0.483 36.967 38.000 -0.916 0.000 1.031 139 I HN 0.341 nan 8.210 nan 0.000 0.401 140 M N 1.051 119.889 119.600 -1.269 0.000 2.108 140 M HA -0.293 4.186 4.480 -0.001 0.000 0.257 140 M C 1.913 177.703 176.300 -0.849 0.000 1.071 140 M CA 2.095 56.559 55.300 -1.394 0.000 1.093 140 M CB -0.380 31.600 32.600 -1.034 0.000 1.345 140 M HN 0.275 nan 8.290 nan 0.000 0.403 141 N N 0.662 119.027 118.700 -0.559 0.000 2.309 141 N HA -0.116 4.624 4.740 -0.001 0.000 0.182 141 N C 1.444 176.746 175.510 -0.347 0.000 1.018 141 N CA 1.245 54.051 53.050 -0.406 0.000 0.876 141 N CB -0.226 38.108 38.487 -0.256 0.000 0.972 141 N HN 0.554 nan 8.380 nan 0.000 0.434 142 K N -0.510 119.698 120.400 -0.321 0.000 2.021 142 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 142 K C 1.899 178.405 176.600 -0.157 0.000 1.047 142 K CA 0.697 56.867 56.287 -0.195 0.000 0.943 142 K CB -0.179 32.242 32.500 -0.133 0.000 0.725 142 K HN 0.108 nan 8.250 nan 0.000 0.439 143 W N 2.570 123.532 121.300 -0.564 0.000 2.318 143 W HA -0.178 4.482 4.660 -0.001 0.000 0.313 143 W C 2.024 178.186 176.519 -0.594 0.000 1.221 143 W CA 1.232 58.191 57.345 -0.643 0.000 1.266 143 W CB -0.569 28.429 29.460 -0.769 0.000 1.150 143 W HN 0.148 nan 8.180 nan 0.000 0.496 144 K N 0.255 120.320 120.400 -0.559 0.000 2.574 144 K HA -0.161 4.158 4.320 -0.001 0.000 0.193 144 K C 0.997 177.419 176.600 -0.296 0.000 1.035 144 K CA 1.764 57.654 56.287 -0.663 0.000 0.982 144 K CB -0.317 31.348 32.500 -1.391 0.000 0.795 144 K HN -0.019 nan 8.250 nan 0.000 0.491 145 D N 1.215 121.473 120.400 -0.237 0.000 2.333 145 D HA -0.064 4.575 4.640 -0.001 0.000 0.208 145 D C -0.300 175.936 176.300 -0.106 0.000 0.984 145 D CA 0.336 54.246 54.000 -0.150 0.000 0.873 145 D CB 0.034 40.746 40.800 -0.147 0.000 0.935 145 D HN 0.225 nan 8.370 nan 0.000 0.521 146 D N -0.452 119.880 120.400 -0.114 0.000 2.416 146 D HA 0.123 4.762 4.640 -0.001 0.000 0.240 146 D C 1.575 177.879 176.300 0.005 0.000 1.250 146 D CA -0.071 53.882 54.000 -0.080 0.000 0.967 146 D CB 0.535 41.244 40.800 -0.151 0.000 1.059 146 D HN 0.145 nan 8.370 nan 0.000 0.512 147 G N 3.328 112.121 108.800 -0.013 0.000 2.462 147 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.220 147 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.220 147 G C 1.312 176.212 174.900 -0.000 0.000 1.121 147 G CA 0.345 45.446 45.100 0.002 0.000 0.758 147 G HN 0.432 nan 8.290 nan 0.000 0.559 148 E N -0.151 120.046 120.200 -0.005 0.000 2.107 148 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 148 E C 1.985 178.586 176.600 0.001 0.000 0.982 148 E CA 0.328 56.718 56.400 -0.017 0.000 0.809 148 E CB -0.308 29.376 29.700 -0.028 0.000 0.756 148 E HN 0.579 nan 8.360 nan 0.000 0.459 149 F N 0.907 120.777 119.950 -0.133 0.000 2.259 149 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 149 F C 1.957 177.677 175.800 -0.133 0.000 1.088 149 F CA 0.678 58.584 58.000 -0.156 0.000 1.358 149 F CB 0.210 39.079 39.000 -0.220 0.000 1.040 149 F HN -0.221 nan 8.300 nan 0.000 0.505 150 V N 0.628 120.465 119.914 -0.128 0.000 2.591 150 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 150 V C 2.162 178.165 176.094 -0.152 0.000 1.053 150 V CA 1.624 63.790 62.300 -0.224 0.000 1.068 150 V CB -0.564 31.240 31.823 -0.031 0.000 0.689 150 V HN 0.238 nan 8.190 nan 0.000 0.462 151 K N -0.201 120.154 120.400 -0.076 0.000 2.097 151 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 151 K C 2.276 178.881 176.600 0.008 0.000 1.050 151 K CA 1.235 57.515 56.287 -0.011 0.000 0.938 151 K CB -0.174 32.300 32.500 -0.043 0.000 0.718 151 K HN 0.485 nan 8.250 nan 0.000 0.442 152 Q N 0.752 120.490 119.800 -0.104 0.000 2.061 152 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 152 Q C 2.224 178.146 176.000 -0.129 0.000 0.984 152 Q CA 1.404 57.145 55.803 -0.103 0.000 0.846 152 Q CB -0.176 28.431 28.738 -0.219 0.000 0.902 152 Q HN 0.337 nan 8.270 nan 0.000 0.421 153 L N 0.381 121.388 121.223 -0.360 0.000 2.056 153 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 153 L C 2.385 179.385 176.870 0.216 0.000 1.078 153 L CA 1.236 55.833 54.840 -0.405 0.000 0.749 153 L CB -0.424 41.165 42.059 -0.783 0.000 0.901 153 L HN 0.143 nan 8.230 nan 0.000 0.433 154 K N -0.390 120.164 120.400 0.257 0.000 2.001 154 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 154 K C 2.146 178.928 176.600 0.304 0.000 1.048 154 K CA 1.453 57.944 56.287 0.340 0.000 0.932 154 K CB -0.303 32.380 32.500 0.304 0.000 0.715 154 K HN 0.076 nan 8.250 nan 0.000 0.437 155 F N 2.216 122.243 119.950 0.128 0.000 2.102 155 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 155 F C 2.205 178.090 175.800 0.142 0.000 1.105 155 F CA 0.735 58.819 58.000 0.140 0.000 1.239 155 F CB -0.137 38.910 39.000 0.079 0.000 0.991 155 F HN -0.050 nan 8.300 nan 0.000 0.474 156 L N 0.722 122.049 121.223 0.174 0.000 2.085 156 L HA -0.291 4.049 4.340 -0.001 0.000 0.218 156 L C 2.070 178.921 176.870 -0.031 0.000 1.080 156 L CA 1.974 56.869 54.840 0.091 0.000 0.776 156 L CB -1.255 40.950 42.059 0.243 0.000 0.891 156 L HN 0.190 nan 8.230 nan 0.000 0.437 157 I N -0.472 120.126 120.570 0.048 0.000 2.141 157 I HA -0.247 3.923 4.170 -0.001 0.000 0.236 157 I C 2.592 178.621 176.117 -0.148 0.000 1.071 157 I CA 1.640 62.904 61.300 -0.060 0.000 1.345 157 I CB -1.753 36.299 38.000 0.087 0.000 1.066 157 I HN 0.420 nan 8.210 nan 0.000 0.406 158 H N 1.446 120.409 119.070 -0.177 0.000 2.362 158 H HA -0.268 4.287 4.556 -0.001 0.000 0.294 158 H C 2.206 177.314 175.328 -0.367 0.000 1.113 158 H CA 2.566 58.480 56.048 -0.224 0.000 1.253 158 H CB -0.148 29.500 29.762 -0.190 0.000 1.363 158 H HN 0.469 nan 8.280 nan 0.000 0.494 159 E N -1.017 118.765 120.200 -0.697 0.000 2.216 159 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 159 E C 0.991 177.354 176.600 -0.395 0.000 0.988 159 E CA 1.144 57.135 56.400 -0.681 0.000 0.834 159 E CB -0.082 29.095 29.700 -0.872 0.000 0.772 159 E HN 0.577 nan 8.360 nan 0.000 0.479 160 c N 0.285 118.684 118.600 -0.336 0.000 3.183 160 c HA 0.255 4.824 4.570 -0.001 0.000 0.285 160 c C 2.406 176.301 174.090 -0.325 0.000 1.313 160 c CA 0.052 56.216 56.329 -0.274 0.000 1.711 160 c CB -0.713 41.655 42.510 -0.237 0.000 2.135 160 c HN 0.492 nan 8.230 nan 0.000 0.651 161 S N 1.413 116.899 115.700 -0.357 0.000 2.404 161 S HA -0.306 4.163 4.470 -0.001 0.000 0.230 161 S C 1.866 176.350 174.600 -0.195 0.000 1.046 161 S CA 1.962 59.958 58.200 -0.340 0.000 1.135 161 S CB -0.338 62.745 63.200 -0.193 0.000 1.056 161 S HN 0.720 nan 8.310 nan 0.000 0.426 162 Q N 0.588 120.303 119.800 -0.142 0.000 1.967 162 Q HA -0.212 4.128 4.340 -0.001 0.000 0.210 162 Q C 2.437 178.409 176.000 -0.046 0.000 1.005 162 Q CA 2.187 57.947 55.803 -0.071 0.000 0.862 162 Q CB -0.371 28.320 28.738 -0.080 0.000 0.939 162 Q HN 0.632 nan 8.270 nan 0.000 0.417 163 K N -0.018 120.339 120.400 -0.072 0.000 2.160 163 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 163 K C 2.078 178.678 176.600 -0.001 0.000 1.047 163 K CA 1.400 57.665 56.287 -0.037 0.000 0.930 163 K CB -0.177 32.284 32.500 -0.065 0.000 0.720 163 K HN 0.294 nan 8.250 nan 0.000 0.450 164 M N 0.779 120.344 119.600 -0.058 0.000 2.156 164 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 164 M C 1.457 177.853 176.300 0.160 0.000 1.067 164 M CA 1.340 56.642 55.300 0.002 0.000 1.131 164 M CB -0.227 32.237 32.600 -0.227 0.000 1.368 164 M HN 0.090 nan 8.290 nan 0.000 0.416 165 D N 0.646 121.135 120.400 0.149 0.000 2.084 165 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 165 D C 1.798 178.166 176.300 0.112 0.000 0.990 165 D CA 1.377 55.478 54.000 0.169 0.000 0.826 165 D CB -0.412 40.466 40.800 0.129 0.000 0.971 165 D HN 0.426 nan 8.370 nan 0.000 0.453 166 E N 0.092 120.345 120.200 0.088 0.000 2.068 166 E HA -0.237 4.113 4.350 -0.001 0.000 0.207 166 E C 2.039 178.701 176.600 0.103 0.000 1.032 166 E CA 1.074 57.519 56.400 0.076 0.000 0.839 166 E CB -0.409 29.332 29.700 0.069 0.000 0.758 166 E HN 0.247 nan 8.360 nan 0.000 0.457 167 F N 1.185 121.141 119.950 0.010 0.000 2.250 167 F HA -0.141 4.386 4.527 -0.001 0.000 0.301 167 F C 1.877 177.694 175.800 0.027 0.000 1.077 167 F CA 1.137 59.146 58.000 0.014 0.000 1.348 167 F CB 0.035 39.041 39.000 0.010 0.000 1.040 167 F HN -0.068 nan 8.300 nan 0.000 0.509 168 L N -0.123 121.118 121.223 0.031 0.000 2.179 168 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 168 L C 2.552 179.362 176.870 -0.099 0.000 1.096 168 L CA 1.095 55.901 54.840 -0.055 0.000 0.779 168 L CB -0.653 41.455 42.059 0.082 0.000 0.922 168 L HN 0.078 nan 8.230 nan 0.000 0.443 169 K N 0.634 121.002 120.400 -0.054 0.000 2.009 169 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 169 K C 1.801 178.346 176.600 -0.091 0.000 1.049 169 K CA 1.818 58.074 56.287 -0.052 0.000 0.929 169 K CB -0.022 32.464 32.500 -0.024 0.000 0.714 169 K HN 0.292 nan 8.250 nan 0.000 0.440 170 Q N 0.201 119.925 119.800 -0.127 0.000 2.212 170 Q HA 0.045 4.384 4.340 -0.001 0.000 0.213 170 Q C 0.852 176.711 176.000 -0.234 0.000 0.874 170 Q CA 0.297 56.017 55.803 -0.139 0.000 0.965 170 Q CB 0.826 29.507 28.738 -0.095 0.000 1.074 170 Q HN 0.120 nan 8.270 nan 0.000 0.473 171 S N 0.071 115.570 115.700 -0.335 0.000 2.522 171 S HA 0.067 4.537 4.470 -0.001 0.000 0.227 171 S C 1.381 175.852 174.600 -0.214 0.000 0.986 171 S CA 0.415 58.345 58.200 -0.449 0.000 0.929 171 S CB 0.201 63.050 63.200 -0.585 0.000 0.769 171 S HN 0.173 nan 8.310 nan 0.000 0.529 172 K N 0.933 121.245 120.400 -0.145 0.000 2.391 172 K HA 0.274 4.593 4.320 -0.001 0.000 0.197 172 K C 0.864 177.419 176.600 -0.075 0.000 1.087 172 K CA 0.226 56.458 56.287 -0.092 0.000 1.012 172 K CB 0.148 32.604 32.500 -0.073 0.000 0.925 172 K HN 0.459 nan 8.250 nan 0.000 0.547 173 E N 1.416 121.568 120.200 -0.080 0.000 2.505 173 E HA -0.029 4.321 4.350 -0.001 0.000 0.197 173 E C -0.220 176.349 176.600 -0.051 0.000 1.111 173 E CA 0.079 56.443 56.400 -0.059 0.000 0.887 173 E CB -0.036 29.630 29.700 -0.056 0.000 0.913 173 E HN 0.139 nan 8.360 nan 0.000 0.517 174 K N 0.000 120.367 120.400 -0.055 0.000 2.780 174 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 174 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 174 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543