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 2p2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNSX XXTNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 D N 1.326 121.716 120.400 -0.017 0.000 2.378 2 D HA 0.408 5.036 4.640 -0.020 0.000 0.238 2 D C 0.279 176.583 176.300 0.006 0.000 1.180 2 D CA 0.987 54.972 54.000 -0.024 0.000 0.895 2 D CB 0.573 41.320 40.800 -0.088 0.000 1.192 2 D HN 0.410 nan 8.370 nan 0.000 0.438 3 T N 1.902 116.473 114.554 0.028 0.000 2.799 3 T HA 0.448 4.785 4.350 -0.020 0.000 0.286 3 T C 0.027 174.750 174.700 0.039 0.000 0.973 3 T CA -0.577 61.561 62.100 0.063 0.000 1.035 3 T CB 0.629 69.552 68.868 0.091 0.000 0.932 3 T HN 0.101 nan 8.240 nan 0.000 0.469 4 I N 3.772 124.375 120.570 0.055 0.000 2.466 4 I HA 0.406 4.563 4.170 -0.020 0.000 0.289 4 I C -0.407 175.789 176.117 0.132 0.000 1.026 4 I CA -0.874 60.427 61.300 0.001 0.000 1.078 4 I CB 1.747 39.526 38.000 -0.368 0.000 1.249 4 I HN 0.318 nan 8.210 nan 0.000 0.429 5 V N 5.412 125.390 119.914 0.107 0.000 2.417 5 V HA 0.859 4.967 4.120 -0.020 0.000 0.291 5 V C 0.172 176.344 176.094 0.129 0.000 1.024 5 V CA -0.388 61.998 62.300 0.143 0.000 0.861 5 V CB 1.662 33.557 31.823 0.120 0.000 0.985 5 V HN 0.915 nan 8.190 nan 0.000 0.436 6 A N 4.344 127.279 122.820 0.190 0.000 2.539 6 A HA 0.883 5.191 4.320 -0.020 0.000 0.296 6 A C -1.340 176.391 177.584 0.245 0.000 1.073 6 A CA -0.569 51.578 52.037 0.183 0.000 0.700 6 A CB 2.162 21.248 19.000 0.143 0.000 1.296 6 A HN 0.563 nan 8.150 nan 0.000 0.405 7 V N 2.303 122.397 119.914 0.300 0.000 2.347 7 V HA 0.400 4.508 4.120 -0.020 0.000 0.280 7 V C -0.170 176.043 176.094 0.199 0.000 1.021 7 V CA -0.321 62.147 62.300 0.280 0.000 0.847 7 V CB 1.149 33.193 31.823 0.368 0.000 0.990 7 V HN 0.978 nan 8.190 nan 0.000 0.444 8 E N 5.429 125.700 120.200 0.118 0.000 2.179 8 E HA 0.648 4.986 4.350 -0.020 0.000 0.275 8 E C -1.426 175.134 176.600 -0.067 0.000 0.945 8 E CA -0.980 55.449 56.400 0.048 0.000 0.792 8 E CB 1.902 31.642 29.700 0.068 0.000 1.125 8 E HN 0.320 nan 8.360 nan 0.000 0.397 9 L N 3.178 124.315 121.223 -0.144 0.000 2.321 9 L HA 0.248 4.576 4.340 -0.020 0.000 0.272 9 L C -0.738 176.117 176.870 -0.025 0.000 1.050 9 L CA -0.334 54.275 54.840 -0.385 0.000 0.893 9 L CB 0.705 42.377 42.059 -0.645 0.000 1.272 9 L HN 0.626 nan 8.230 nan 0.000 0.435 10 D N 0.888 121.272 120.400 -0.026 0.000 2.396 10 D HA 0.152 4.780 4.640 -0.020 0.000 0.225 10 D C 1.234 177.611 176.300 0.128 0.000 1.121 10 D CA -0.019 53.941 54.000 -0.065 0.000 0.853 10 D CB 1.385 41.915 40.800 -0.450 0.000 1.043 10 D HN 0.584 nan 8.370 nan 0.000 0.500 11 T N 1.193 115.909 114.554 0.270 0.000 3.043 11 T HA -0.015 4.322 4.350 -0.020 0.000 0.263 11 T C 0.651 175.539 174.700 0.313 0.000 1.094 11 T CA 0.369 62.640 62.100 0.285 0.000 1.127 11 T CB -0.132 68.900 68.868 0.274 0.000 0.905 11 T HN 0.363 nan 8.240 nan 0.000 0.490 12 Y N 2.577 122.929 120.300 0.086 0.000 2.326 12 Y HA 0.507 5.045 4.550 -0.021 0.000 0.331 12 Y C -3.090 172.830 175.900 0.034 0.000 0.962 12 Y CA -3.171 54.902 58.100 -0.046 0.000 1.167 12 Y CB 2.055 40.452 38.460 -0.104 0.000 1.148 12 Y HN -0.057 nan 8.280 nan 0.000 0.463 13 P HA 0.200 nan 4.420 nan 0.000 0.280 13 P C -1.355 175.743 177.300 -0.338 0.000 1.300 13 P CA 0.002 62.953 63.100 -0.248 0.000 0.785 13 P CB 0.312 31.855 31.700 -0.262 0.000 0.874 14 N N 1.218 119.889 118.700 -0.050 0.000 3.105 14 N HA 0.063 4.790 4.740 -0.020 0.000 0.256 14 N C 1.273 176.760 175.510 -0.038 0.000 1.174 14 N CA -0.209 52.854 53.050 0.022 0.000 1.030 14 N CB 0.084 38.648 38.487 0.128 0.000 1.305 14 N HN 0.343 nan 8.380 nan 0.000 0.509 15 T N -2.637 111.864 114.554 -0.089 0.000 2.929 15 T HA -0.152 4.186 4.350 -0.020 0.000 0.271 15 T C 1.069 175.731 174.700 -0.063 0.000 1.085 15 T CA 0.984 63.023 62.100 -0.102 0.000 1.125 15 T CB 0.015 68.814 68.868 -0.114 0.000 0.874 15 T HN 0.203 nan 8.240 nan 0.000 0.494 16 D N 1.781 122.162 120.400 -0.032 0.000 2.350 16 D HA 0.037 4.664 4.640 -0.020 0.000 0.216 16 D C 1.335 177.620 176.300 -0.024 0.000 0.968 16 D CA 0.820 54.808 54.000 -0.020 0.000 0.894 16 D CB -0.066 40.734 40.800 -0.000 0.000 0.909 16 D HN 0.771 nan 8.370 nan 0.000 0.520 17 I N -4.793 115.760 120.570 -0.029 0.000 3.326 17 I HA 0.475 4.632 4.170 -0.020 0.000 0.336 17 I C 0.929 177.010 176.117 -0.060 0.000 1.543 17 I CA -0.491 60.786 61.300 -0.038 0.000 1.013 17 I CB 0.849 38.834 38.000 -0.025 0.000 1.468 17 I HN -0.112 nan 8.210 nan 0.000 0.515 18 G N 0.333 109.087 108.800 -0.076 0.000 2.159 18 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.256 18 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.256 18 G C -0.158 174.650 174.900 -0.153 0.000 0.977 18 G CA 0.210 45.248 45.100 -0.104 0.000 0.652 18 G HN 0.520 nan 8.290 nan 0.000 0.531 19 D N 1.872 122.182 120.400 -0.151 0.000 2.472 19 D HA 0.363 4.991 4.640 -0.020 0.000 0.237 19 D C -1.225 174.835 176.300 -0.399 0.000 1.141 19 D CA -0.607 53.227 54.000 -0.277 0.000 0.875 19 D CB 0.960 41.687 40.800 -0.122 0.000 1.192 19 D HN 0.256 nan 8.370 nan 0.000 0.450 20 P HA 0.011 nan 4.420 nan 0.000 0.272 20 P C -0.076 176.770 177.300 -0.757 0.000 1.240 20 P CA -0.328 62.330 63.100 -0.737 0.000 0.791 20 P CB 0.582 31.635 31.700 -1.078 0.000 0.978 21 N N 0.786 119.110 118.700 -0.627 0.000 2.878 21 N HA 0.030 4.758 4.740 -0.020 0.000 0.282 21 N C -0.916 174.480 175.510 -0.190 0.000 1.284 21 N CA -0.318 52.535 53.050 -0.328 0.000 1.053 21 N CB -0.523 37.878 38.487 -0.144 0.000 1.382 21 N HN 0.326 nan 8.380 nan 0.000 0.529 22 Y N -3.209 117.113 120.300 0.037 0.000 2.656 22 Y HA 0.544 5.081 4.550 -0.020 0.000 0.334 22 Y C -3.065 172.998 175.900 0.271 0.000 1.179 22 Y CA -3.000 55.161 58.100 0.103 0.000 1.050 22 Y CB -0.100 38.413 38.460 0.088 0.000 1.308 22 Y HN -0.037 nan 8.280 nan 0.000 0.456 23 P HA 0.139 nan 4.420 nan 0.000 0.266 23 P C -0.888 176.813 177.300 0.667 0.000 1.195 23 P CA 0.864 64.206 63.100 0.404 0.000 0.768 23 P CB 0.185 31.948 31.700 0.104 0.000 0.838 24 H N 1.164 120.598 119.070 0.606 0.000 3.064 24 H HA 0.460 5.004 4.556 -0.021 0.000 0.352 24 H C -0.720 174.842 175.328 0.390 0.000 1.260 24 H CA -1.172 55.197 56.048 0.535 0.000 1.160 24 H CB 0.471 30.472 29.762 0.398 0.000 1.879 24 H HN 0.275 nan 8.280 nan 0.000 0.544 25 I N -0.064 120.649 120.570 0.240 0.000 2.440 25 I HA 0.798 4.956 4.170 -0.020 0.000 0.294 25 I C 0.159 176.374 176.117 0.163 0.000 0.995 25 I CA -0.616 60.688 61.300 0.008 0.000 1.306 25 I CB 1.759 39.682 38.000 -0.128 0.000 1.407 25 I HN 0.718 nan 8.210 nan 0.000 0.501 26 G N 5.953 114.830 108.800 0.127 0.000 2.620 26 G HA2 0.627 4.575 3.960 -0.020 0.000 0.301 26 G HA3 0.627 4.575 3.960 -0.020 0.000 0.301 26 G C -1.092 173.883 174.900 0.124 0.000 1.347 26 G CA -0.613 44.586 45.100 0.165 0.000 0.971 26 G HN 0.420 nan 8.290 nan 0.000 0.488 27 I N 2.095 122.724 120.570 0.097 0.000 2.304 27 I HA 0.296 4.454 4.170 -0.020 0.000 0.291 27 I C -0.805 175.348 176.117 0.060 0.000 1.018 27 I CA -1.297 60.071 61.300 0.113 0.000 1.260 27 I CB 1.106 39.190 38.000 0.139 0.000 1.390 27 I HN 0.271 nan 8.210 nan 0.000 0.475 28 D N 7.399 127.876 120.400 0.129 0.000 2.303 28 D HA 0.403 5.031 4.640 -0.020 0.000 0.236 28 D C -0.045 176.360 176.300 0.176 0.000 1.068 28 D CA -0.191 53.883 54.000 0.123 0.000 0.830 28 D CB 2.162 43.096 40.800 0.223 0.000 1.109 28 D HN 0.133 nan 8.370 nan 0.000 0.496 29 I N 2.341 122.979 120.570 0.113 0.000 2.405 29 I HA 0.138 4.296 4.170 -0.020 0.000 0.280 29 I C 0.860 177.058 176.117 0.134 0.000 1.027 29 I CA -0.515 60.879 61.300 0.158 0.000 1.161 29 I CB 0.778 38.884 38.000 0.177 0.000 1.300 29 I HN 0.420 nan 8.210 nan 0.000 0.463 30 K N 1.747 122.293 120.400 0.243 0.000 3.048 30 K HA -0.208 4.100 4.320 -0.020 0.000 0.274 30 K C 0.241 176.872 176.600 0.052 0.000 1.098 30 K CA 0.925 57.373 56.287 0.269 0.000 0.807 30 K CB -0.760 31.835 32.500 0.159 0.000 1.217 30 K HN 0.639 nan 8.250 nan 0.000 0.477 31 S N -0.863 114.659 115.700 -0.296 0.000 2.537 31 S HA 0.322 4.780 4.470 -0.020 0.000 0.270 31 S C 0.279 174.157 174.600 -1.204 0.000 1.142 31 S CA -0.382 57.334 58.200 -0.806 0.000 0.870 31 S CB 2.315 65.306 63.200 -0.348 0.000 1.112 31 S HN 0.049 nan 8.310 nan 0.000 0.466 32 V N 3.816 122.872 119.914 -1.430 0.000 2.970 32 V HA 0.171 4.278 4.120 -0.020 0.000 0.260 32 V C 0.783 176.716 176.094 -0.268 0.000 1.100 32 V CA 1.233 63.117 62.300 -0.692 0.000 1.122 32 V CB -0.489 31.144 31.823 -0.316 0.000 0.721 32 V HN 0.701 nan 8.190 nan 0.000 0.483 33 R N 1.528 121.860 120.500 -0.278 0.000 2.248 33 R HA 0.281 4.609 4.340 -0.020 0.000 0.337 33 R C 0.323 176.541 176.300 -0.138 0.000 1.085 33 R CA -0.031 55.975 56.100 -0.156 0.000 0.934 33 R CB 0.509 30.721 30.300 -0.146 0.000 1.034 33 R HN 0.310 nan 8.270 nan 0.000 0.465 34 S N 3.011 118.664 115.700 -0.078 0.000 2.549 34 S HA 0.008 4.466 4.470 -0.020 0.000 0.286 34 S C 1.172 175.683 174.600 -0.148 0.000 1.314 34 S CA -0.412 57.748 58.200 -0.067 0.000 1.062 34 S CB 0.808 64.021 63.200 0.022 0.000 0.865 34 S HN 0.440 nan 8.310 nan 0.000 0.498 35 K N 1.427 121.671 120.400 -0.260 0.000 2.211 35 K HA 0.121 4.428 4.320 -0.020 0.000 0.203 35 K C 0.528 176.888 176.600 -0.401 0.000 1.050 35 K CA 1.141 57.145 56.287 -0.470 0.000 0.945 35 K CB 0.030 31.873 32.500 -1.094 0.000 0.732 35 K HN 0.370 nan 8.250 nan 0.000 0.451 36 K N 0.539 120.787 120.400 -0.253 0.000 2.542 36 K HA 0.186 4.494 4.320 -0.020 0.000 0.259 36 K C -1.112 175.499 176.600 0.017 0.000 0.932 36 K CA -0.147 56.090 56.287 -0.084 0.000 0.820 36 K CB 2.170 34.659 32.500 -0.018 0.000 1.345 36 K HN 0.136 nan 8.250 nan 0.000 0.432 37 T N -1.102 113.494 114.554 0.069 0.000 2.901 37 T HA 0.893 5.231 4.350 -0.020 0.000 0.293 37 T C -0.935 173.875 174.700 0.185 0.000 1.084 37 T CA -0.881 61.312 62.100 0.155 0.000 1.008 37 T CB 2.028 70.977 68.868 0.135 0.000 1.170 37 T HN 0.523 nan 8.240 nan 0.000 0.509 38 A N 1.257 124.224 122.820 0.245 0.000 2.414 38 A HA 0.746 5.054 4.320 -0.020 0.000 0.306 38 A C -0.300 177.484 177.584 0.333 0.000 1.054 38 A CA -1.059 51.115 52.037 0.229 0.000 0.724 38 A CB 1.460 20.554 19.000 0.156 0.000 1.267 38 A HN 1.069 nan 8.150 nan 0.000 0.418 39 K N 1.031 121.546 120.400 0.192 0.000 2.451 39 K HA 0.142 4.450 4.320 -0.020 0.000 0.280 39 K C -1.094 175.663 176.600 0.263 0.000 1.020 39 K CA 0.257 56.568 56.287 0.040 0.000 1.008 39 K CB 0.356 32.486 32.500 -0.618 0.000 0.917 39 K HN 0.638 nan 8.250 nan 0.000 0.478 40 W N 5.898 127.291 121.300 0.156 0.000 2.538 40 W HA 0.240 4.888 4.660 -0.020 0.000 0.322 40 W C -1.040 175.570 176.519 0.151 0.000 1.028 40 W CA -1.325 56.116 57.345 0.160 0.000 1.228 40 W CB 0.587 30.159 29.460 0.186 0.000 1.356 40 W HN 0.617 nan 8.180 nan 0.000 0.452 41 N N 7.406 126.141 118.700 0.058 0.000 2.605 41 N HA 0.013 4.741 4.740 -0.020 0.000 0.258 41 N C 0.187 175.424 175.510 -0.455 0.000 1.156 41 N CA -0.224 52.724 53.050 -0.170 0.000 1.008 41 N CB 0.215 38.682 38.487 -0.033 0.000 1.354 41 N HN 0.401 nan 8.380 nan 0.000 0.509 42 M N 2.801 121.846 119.600 -0.926 0.000 2.238 42 M HA -0.002 4.466 4.480 -0.020 0.000 0.350 42 M C -0.594 175.409 176.300 -0.495 0.000 1.321 42 M CA 0.687 55.420 55.300 -0.944 0.000 1.097 42 M CB 0.466 32.401 32.600 -1.108 0.000 1.713 42 M HN 0.479 nan 8.290 nan 0.000 0.455 43 Q N 4.298 123.735 119.800 -0.604 0.000 2.466 43 Q HA 0.250 4.578 4.340 -0.020 0.000 0.242 43 Q C -0.285 175.519 176.000 -0.327 0.000 1.046 43 Q CA -0.366 55.048 55.803 -0.649 0.000 0.841 43 Q CB 0.625 28.696 28.738 -1.112 0.000 1.193 43 Q HN 0.608 nan 8.270 nan 0.000 0.508 44 N N 1.205 119.790 118.700 -0.192 0.000 2.359 44 N HA -0.096 4.632 4.740 -0.020 0.000 0.261 44 N C 0.827 176.308 175.510 -0.048 0.000 1.267 44 N CA 1.586 54.590 53.050 -0.077 0.000 0.864 44 N CB 0.465 38.904 38.487 -0.079 0.000 1.063 44 N HN 0.951 nan 8.380 nan 0.000 0.474 45 G N 2.181 110.995 108.800 0.025 0.000 2.189 45 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.267 45 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.267 45 G C -0.041 174.879 174.900 0.034 0.000 0.975 45 G CA 0.340 45.461 45.100 0.035 0.000 0.644 45 G HN 0.559 nan 8.290 nan 0.000 0.537 46 K N -0.001 120.414 120.400 0.025 0.000 2.098 46 K HA 0.622 4.930 4.320 -0.020 0.000 0.258 46 K C 0.283 176.990 176.600 0.178 0.000 0.973 46 K CA -0.811 55.509 56.287 0.056 0.000 0.898 46 K CB 2.044 34.493 32.500 -0.085 0.000 1.057 46 K HN 0.056 nan 8.250 nan 0.000 0.447 47 V N 2.159 122.147 119.914 0.123 0.000 2.389 47 V HA 0.229 4.337 4.120 -0.020 0.000 0.264 47 V C 0.844 176.826 176.094 -0.187 0.000 1.049 47 V CA -0.391 61.890 62.300 -0.032 0.000 0.932 47 V CB 0.717 32.530 31.823 -0.017 0.000 1.011 47 V HN 0.823 nan 8.190 nan 0.000 0.475 48 G N 3.645 111.940 108.800 -0.842 0.000 2.477 48 G HA2 0.582 4.529 3.960 -0.020 0.000 0.304 48 G HA3 0.582 4.529 3.960 -0.020 0.000 0.304 48 G C -0.395 173.847 174.900 -1.098 0.000 1.175 48 G CA -0.312 43.922 45.100 -1.444 0.000 0.907 48 G HN 0.571 nan 8.290 nan 0.000 0.509 49 T N 0.171 114.349 114.554 -0.627 0.000 2.841 49 T HA 0.617 4.954 4.350 -0.020 0.000 0.285 49 T C -0.124 174.340 174.700 -0.392 0.000 0.991 49 T CA -0.120 61.730 62.100 -0.417 0.000 0.966 49 T CB 1.611 70.291 68.868 -0.313 0.000 0.962 49 T HN 0.858 nan 8.240 nan 0.000 0.438 50 A N 3.425 125.891 122.820 -0.589 0.000 2.288 50 A HA 0.682 4.989 4.320 -0.020 0.000 0.320 50 A C -0.589 176.601 177.584 -0.657 0.000 1.217 50 A CA -0.696 50.950 52.037 -0.651 0.000 0.840 50 A CB 0.495 18.845 19.000 -1.084 0.000 1.179 50 A HN 0.879 nan 8.150 nan 0.000 0.504 51 H N 1.866 120.830 119.070 -0.177 0.000 2.466 51 H HA 0.559 5.104 4.556 -0.019 0.000 0.338 51 H C -1.264 174.037 175.328 -0.045 0.000 1.091 51 H CA -0.229 55.763 56.048 -0.094 0.000 1.207 51 H CB 1.660 31.379 29.762 -0.071 0.000 1.466 51 H HN 0.505 nan 8.280 nan 0.000 0.493 52 I N 4.180 124.807 120.570 0.095 0.000 2.498 52 I HA 0.312 4.470 4.170 -0.020 0.000 0.290 52 I C -0.230 175.950 176.117 0.106 0.000 1.032 52 I CA -0.401 60.976 61.300 0.129 0.000 1.073 52 I CB 2.317 40.419 38.000 0.170 0.000 1.251 52 I HN 0.472 nan 8.210 nan 0.000 0.426 53 I N 5.763 126.377 120.570 0.074 0.000 2.686 53 I HA 0.641 4.799 4.170 -0.020 0.000 0.295 53 I C -2.173 173.878 176.117 -0.109 0.000 1.114 53 I CA -0.683 60.586 61.300 -0.051 0.000 1.038 53 I CB 2.232 40.186 38.000 -0.077 0.000 1.238 53 I HN 0.637 nan 8.210 nan 0.000 0.420 54 Y N 6.175 126.140 120.300 -0.559 0.000 2.519 54 Y HA 0.559 5.097 4.550 -0.020 0.000 0.336 54 Y C -1.625 173.979 175.900 -0.493 0.000 1.089 54 Y CA -0.663 57.072 58.100 -0.608 0.000 1.025 54 Y CB 1.684 39.442 38.460 -1.170 0.000 1.318 54 Y HN 0.848 nan 8.280 nan 0.000 0.452 55 N N -0.048 118.057 118.700 -0.991 0.000 2.357 55 N HA 0.367 5.094 4.740 -0.020 0.000 0.284 55 N C -0.607 174.375 175.510 -0.879 0.000 1.236 55 N CA -0.317 52.314 53.050 -0.698 0.000 0.774 55 N CB 1.800 40.064 38.487 -0.372 0.000 1.534 55 N HN 0.374 nan 8.380 nan 0.000 0.478 56 S N -0.809 114.658 115.700 -0.388 0.000 2.607 56 S HA 0.037 4.494 4.470 -0.020 0.000 0.224 56 S C 0.940 175.425 174.600 -0.193 0.000 0.969 56 S CA 0.178 58.248 58.200 -0.218 0.000 0.927 56 S CB -0.564 62.641 63.200 0.008 0.000 0.772 56 S HN 0.384 nan 8.310 nan 0.000 0.533 57 V N 1.618 121.396 119.914 -0.227 0.000 2.391 57 V HA 0.211 4.319 4.120 -0.020 0.000 0.237 57 V C 2.805 178.794 176.094 -0.175 0.000 1.046 57 V CA 1.469 63.674 62.300 -0.159 0.000 1.053 57 V CB -1.487 30.255 31.823 -0.136 0.000 0.704 57 V HN 0.561 nan 8.190 nan 0.000 0.475 58 G N -0.796 107.871 108.800 -0.222 0.000 2.448 58 G HA2 -0.161 3.787 3.960 -0.020 0.000 0.218 58 G HA3 -0.161 3.787 3.960 -0.020 0.000 0.218 58 G C 0.831 175.600 174.900 -0.220 0.000 1.135 58 G CA 0.425 45.406 45.100 -0.199 0.000 0.784 58 G HN 0.561 nan 8.290 nan 0.000 0.543 59 K N -0.573 119.611 120.400 -0.361 0.000 3.177 59 K HA -0.239 4.069 4.320 -0.020 0.000 0.266 59 K C 0.247 176.802 176.600 -0.074 0.000 0.937 59 K CA 0.647 56.755 56.287 -0.297 0.000 0.702 59 K CB -0.964 31.505 32.500 -0.052 0.000 1.365 59 K HN 0.539 nan 8.250 nan 0.000 0.466 60 R N 1.491 121.893 120.500 -0.164 0.000 2.337 60 R HA 0.248 4.576 4.340 -0.020 0.000 0.319 60 R C -0.849 175.543 176.300 0.155 0.000 0.954 60 R CA -0.854 55.254 56.100 0.013 0.000 0.840 60 R CB 0.720 30.994 30.300 -0.043 0.000 1.164 60 R HN 0.122 nan 8.270 nan 0.000 0.472 61 L N 3.682 125.116 121.223 0.352 0.000 2.325 61 L HA 0.339 4.667 4.340 -0.020 0.000 0.284 61 L C -1.060 175.956 176.870 0.245 0.000 1.089 61 L CA 0.711 55.780 54.840 0.382 0.000 0.836 61 L CB 1.171 43.450 42.059 0.367 0.000 1.184 61 L HN 0.593 nan 8.230 nan 0.000 0.444 62 S N 3.562 119.369 115.700 0.178 0.000 2.536 62 S HA 0.962 5.419 4.470 -0.020 0.000 0.298 62 S C -0.690 173.990 174.600 0.133 0.000 1.083 62 S CA -0.377 57.900 58.200 0.128 0.000 0.995 62 S CB 1.829 65.066 63.200 0.063 0.000 1.058 62 S HN 0.901 nan 8.310 nan 0.000 0.488 63 A N 1.665 124.552 122.820 0.112 0.000 2.549 63 A HA 0.843 5.151 4.320 -0.020 0.000 0.297 63 A C -1.257 176.358 177.584 0.051 0.000 1.061 63 A CA -0.763 51.329 52.037 0.092 0.000 0.690 63 A CB 1.217 20.280 19.000 0.104 0.000 1.287 63 A HN 0.803 nan 8.150 nan 0.000 0.402 64 V N -0.229 119.707 119.914 0.036 0.000 2.789 64 V HA 0.794 4.901 4.120 -0.020 0.000 0.311 64 V C -0.566 175.495 176.094 -0.055 0.000 1.073 64 V CA -0.852 61.459 62.300 0.018 0.000 0.921 64 V CB 1.459 33.323 31.823 0.070 0.000 1.009 64 V HN 0.730 nan 8.190 nan 0.000 0.426 65 V N 2.988 122.837 119.914 -0.108 0.000 2.448 65 V HA 0.793 4.901 4.120 -0.020 0.000 0.295 65 V C 0.174 176.230 176.094 -0.064 0.000 1.025 65 V CA -0.059 62.131 62.300 -0.183 0.000 0.859 65 V CB 1.634 33.185 31.823 -0.453 0.000 0.988 65 V HN 1.194 nan 8.190 nan 0.000 0.431 66 S N 4.059 119.687 115.700 -0.122 0.000 2.632 66 S HA 0.873 5.330 4.470 -0.020 0.000 0.289 66 S C -1.434 173.003 174.600 -0.272 0.000 1.115 66 S CA -0.740 57.429 58.200 -0.051 0.000 0.889 66 S CB 1.980 65.198 63.200 0.029 0.000 1.116 66 S HN 0.405 nan 8.310 nan 0.000 0.486 67 Y N 0.058 120.408 120.300 0.084 0.000 2.570 67 Y HA 0.495 5.033 4.550 -0.020 0.000 0.345 67 Y C -1.953 173.963 175.900 0.026 0.000 1.014 67 Y CA -2.163 55.959 58.100 0.036 0.000 1.063 67 Y CB 1.556 40.053 38.460 0.062 0.000 1.272 67 Y HN 0.424 nan 8.280 nan 0.000 0.477 68 P HA -0.162 nan 4.420 nan 0.000 0.219 68 P C 0.603 177.960 177.300 0.095 0.000 1.146 68 P CA 1.914 65.077 63.100 0.105 0.000 0.808 68 P CB 0.056 31.806 31.700 0.083 0.000 0.779 69 N N -1.492 117.275 118.700 0.111 0.000 2.571 69 N HA -0.038 4.689 4.740 -0.020 0.000 0.189 69 N C 1.268 176.825 175.510 0.079 0.000 1.154 69 N CA 0.789 53.883 53.050 0.073 0.000 0.907 69 N CB -0.459 38.055 38.487 0.044 0.000 0.977 69 N HN 0.118 nan 8.380 nan 0.000 0.449 70 G N 0.949 109.812 108.800 0.105 0.000 2.194 70 G HA2 -0.319 3.629 3.960 -0.020 0.000 0.236 70 G HA3 -0.319 3.629 3.960 -0.020 0.000 0.236 70 G C -0.225 174.741 174.900 0.110 0.000 0.987 70 G CA 0.138 45.291 45.100 0.090 0.000 0.635 70 G HN 0.676 nan 8.290 nan 0.000 0.520 71 D N 1.318 121.806 120.400 0.147 0.000 2.458 71 D HA 0.486 5.114 4.640 -0.020 0.000 0.243 71 D C 0.549 176.984 176.300 0.226 0.000 1.146 71 D CA 1.070 55.177 54.000 0.178 0.000 0.877 71 D CB 0.568 41.486 40.800 0.197 0.000 1.176 71 D HN 0.837 nan 8.370 nan 0.000 0.461 72 S N 1.741 117.553 115.700 0.187 0.000 2.556 72 S HA 0.815 5.273 4.470 -0.020 0.000 0.271 72 S C -1.066 173.640 174.600 0.178 0.000 1.135 72 S CA -0.923 57.383 58.200 0.176 0.000 0.858 72 S CB 1.613 64.876 63.200 0.105 0.000 1.114 72 S HN 0.756 nan 8.310 nan 0.000 0.468 73 A N 1.309 124.231 122.820 0.170 0.000 2.365 73 A HA 0.879 5.186 4.320 -0.020 0.000 0.318 73 A C -0.359 177.268 177.584 0.071 0.000 1.091 73 A CA -0.751 51.374 52.037 0.148 0.000 0.763 73 A CB 1.543 20.686 19.000 0.239 0.000 1.248 73 A HN 0.841 nan 8.150 nan 0.000 0.442 74 T N 0.915 115.513 114.554 0.074 0.000 2.876 74 T HA 0.625 4.962 4.350 -0.020 0.000 0.289 74 T C -1.191 173.555 174.700 0.076 0.000 1.014 74 T CA -0.470 61.665 62.100 0.060 0.000 0.986 74 T CB 1.548 70.448 68.868 0.053 0.000 1.021 74 T HN 1.061 nan 8.240 nan 0.000 0.458 75 V N 1.982 121.945 119.914 0.081 0.000 2.888 75 V HA 0.821 4.929 4.120 -0.020 0.000 0.309 75 V C -1.260 174.907 176.094 0.123 0.000 1.114 75 V CA -0.255 62.108 62.300 0.105 0.000 0.940 75 V CB 2.431 34.322 31.823 0.114 0.000 1.021 75 V HN 0.954 nan 8.190 nan 0.000 0.426 76 S N 4.585 120.372 115.700 0.144 0.000 2.546 76 S HA 0.755 5.212 4.470 -0.020 0.000 0.274 76 S C -2.036 172.720 174.600 0.260 0.000 1.121 76 S CA -0.415 57.887 58.200 0.171 0.000 0.887 76 S CB 1.814 65.082 63.200 0.113 0.000 1.094 76 S HN 0.812 nan 8.310 nan 0.000 0.474 77 Y N 1.626 121.987 120.300 0.102 0.000 2.396 77 Y HA 0.376 4.913 4.550 -0.021 0.000 0.332 77 Y C -1.449 174.519 175.900 0.113 0.000 1.034 77 Y CA -1.224 56.934 58.100 0.098 0.000 1.057 77 Y CB 0.967 39.489 38.460 0.104 0.000 1.220 77 Y HN 0.533 nan 8.280 nan 0.000 0.440 78 D N 4.475 124.703 120.400 -0.286 0.000 2.401 78 D HA 0.381 5.009 4.640 -0.020 0.000 0.254 78 D C -0.956 175.006 176.300 -0.562 0.000 1.192 78 D CA 0.836 54.655 54.000 -0.302 0.000 0.885 78 D CB 1.407 42.078 40.800 -0.215 0.000 1.147 78 D HN 0.356 nan 8.370 nan 0.000 0.478 79 V N 2.713 122.523 119.914 -0.173 0.000 2.852 79 V HA 0.140 4.248 4.120 -0.020 0.000 0.300 79 V C -1.667 174.491 176.094 0.107 0.000 1.205 79 V CA -0.896 61.349 62.300 -0.092 0.000 0.940 79 V CB 2.432 34.264 31.823 0.014 0.000 1.047 79 V HN 0.391 nan 8.190 nan 0.000 0.429 80 D N 5.671 126.102 120.400 0.051 0.000 2.441 80 D HA 0.271 4.899 4.640 -0.020 0.000 0.221 80 D C 1.125 177.453 176.300 0.045 0.000 1.156 80 D CA -0.066 53.982 54.000 0.080 0.000 0.896 80 D CB 1.088 41.886 40.800 -0.004 0.000 1.028 80 D HN 0.597 nan 8.370 nan 0.000 0.509 81 L N 2.400 123.674 121.223 0.085 0.000 2.275 81 L HA -0.124 4.204 4.340 -0.020 0.000 0.215 81 L C 1.432 178.258 176.870 -0.075 0.000 1.119 81 L CA 0.474 55.308 54.840 -0.011 0.000 0.790 81 L CB -0.091 41.878 42.059 -0.150 0.000 0.919 81 L HN 0.266 nan 8.230 nan 0.000 0.443 82 D N 0.475 120.726 120.400 -0.248 0.000 2.228 82 D HA -0.200 4.428 4.640 -0.020 0.000 0.203 82 D C 1.490 177.429 176.300 -0.602 0.000 0.988 82 D CA 1.320 54.823 54.000 -0.828 0.000 0.864 82 D CB -0.255 40.140 40.800 -0.675 0.000 0.928 82 D HN 0.485 nan 8.370 nan 0.000 0.469 83 N N -0.997 117.556 118.700 -0.245 0.000 2.236 83 N HA 0.058 4.786 4.740 -0.020 0.000 0.196 83 N C 0.976 176.475 175.510 -0.018 0.000 1.114 83 N CA -0.199 52.777 53.050 -0.123 0.000 0.859 83 N CB 1.308 39.752 38.487 -0.072 0.000 0.982 83 N HN -0.019 nan 8.380 nan 0.000 0.493 84 V N 0.468 120.392 119.914 0.017 0.000 2.840 84 V HA 0.191 4.299 4.120 -0.020 0.000 0.234 84 V C 0.633 176.819 176.094 0.152 0.000 1.159 84 V CA 0.361 62.713 62.300 0.087 0.000 1.194 84 V CB 0.360 32.239 31.823 0.092 0.000 0.971 84 V HN 0.094 nan 8.190 nan 0.000 0.494 85 L N 2.517 123.873 121.223 0.221 0.000 2.375 85 L HA 0.379 4.707 4.340 -0.020 0.000 0.271 85 L C -2.168 174.992 176.870 0.482 0.000 1.107 85 L CA -1.716 53.307 54.840 0.305 0.000 0.806 85 L CB 1.129 43.378 42.059 0.317 0.000 1.146 85 L HN 0.145 nan 8.230 nan 0.000 0.447 86 P HA -0.043 nan 4.420 nan 0.000 0.269 86 P C 0.205 177.574 177.300 0.116 0.000 1.217 86 P CA -0.081 63.190 63.100 0.284 0.000 0.783 86 P CB 0.704 32.500 31.700 0.159 0.000 0.898 87 E N 0.583 120.610 120.200 -0.287 0.000 2.085 87 E HA -0.165 4.172 4.350 -0.020 0.000 0.194 87 E C -0.304 175.923 176.600 -0.622 0.000 0.994 87 E CA 1.147 56.834 56.400 -1.188 0.000 0.801 87 E CB 0.023 29.120 29.700 -1.004 0.000 0.743 87 E HN 0.429 nan 8.360 nan 0.000 0.453 88 W N 0.086 121.237 121.300 -0.249 0.000 2.606 88 W HA 0.397 5.046 4.660 -0.020 0.000 0.332 88 W C -0.470 176.000 176.519 -0.083 0.000 1.052 88 W CA -0.766 56.487 57.345 -0.152 0.000 1.223 88 W CB 1.578 30.920 29.460 -0.196 0.000 1.383 88 W HN -0.177 nan 8.180 nan 0.000 0.524 89 V N -0.010 120.023 119.914 0.198 0.000 3.181 89 V HA 0.683 4.790 4.120 -0.020 0.000 0.308 89 V C -0.705 175.430 176.094 0.068 0.000 1.214 89 V CA -1.828 60.527 62.300 0.091 0.000 1.053 89 V CB 2.071 33.906 31.823 0.020 0.000 1.069 89 V HN 0.583 nan 8.190 nan 0.000 0.441 90 R N 0.274 120.767 120.500 -0.012 0.000 2.787 90 R HA 0.863 5.190 4.340 -0.020 0.000 0.271 90 R C -0.971 175.193 176.300 -0.228 0.000 0.993 90 R CA -0.559 55.501 56.100 -0.067 0.000 0.993 90 R CB 2.202 32.464 30.300 -0.063 0.000 1.155 90 R HN 1.005 nan 8.270 nan 0.000 0.486 91 V N -1.463 118.300 119.914 -0.251 0.000 2.715 91 V HA 1.001 5.109 4.120 -0.020 0.000 0.310 91 V C -0.034 175.864 176.094 -0.328 0.000 1.054 91 V CA -0.438 61.600 62.300 -0.435 0.000 0.928 91 V CB 1.672 33.227 31.823 -0.447 0.000 1.007 91 V HN 0.925 nan 8.190 nan 0.000 0.437 92 G N 2.134 110.415 108.800 -0.864 0.000 2.606 92 G HA2 0.641 4.589 3.960 -0.020 0.000 0.300 92 G HA3 0.641 4.589 3.960 -0.020 0.000 0.300 92 G C -1.977 172.407 174.900 -0.860 0.000 1.360 92 G CA -0.985 43.648 45.100 -0.779 0.000 0.783 92 G HN 0.875 nan 8.290 nan 0.000 0.484 93 L N 0.479 121.339 121.223 -0.605 0.000 2.381 93 L HA 0.780 5.108 4.340 -0.020 0.000 0.268 93 L C -0.154 176.657 176.870 -0.099 0.000 0.997 93 L CA -0.877 53.660 54.840 -0.505 0.000 0.818 93 L CB 2.226 43.703 42.059 -0.970 0.000 1.310 93 L HN 0.595 nan 8.230 nan 0.000 0.416 94 S N 1.493 117.142 115.700 -0.086 0.000 2.569 94 S HA 0.955 5.413 4.470 -0.020 0.000 0.280 94 S C -1.313 173.189 174.600 -0.163 0.000 1.111 94 S CA -0.199 57.925 58.200 -0.126 0.000 0.887 94 S CB 2.084 65.113 63.200 -0.285 0.000 1.095 94 S HN 0.801 nan 8.310 nan 0.000 0.476 95 A N 1.701 124.436 122.820 -0.142 0.000 2.606 95 A HA 0.903 5.211 4.320 -0.020 0.000 0.293 95 A C -0.744 176.791 177.584 -0.083 0.000 1.082 95 A CA -0.339 51.637 52.037 -0.101 0.000 0.685 95 A CB 1.332 20.280 19.000 -0.088 0.000 1.284 95 A HN 1.702 nan 8.150 nan 0.000 0.408 96 S N -0.566 115.104 115.700 -0.049 0.000 2.596 96 S HA 0.912 5.370 4.470 -0.020 0.000 0.270 96 S C -0.456 174.131 174.600 -0.022 0.000 1.155 96 S CA 0.108 58.281 58.200 -0.045 0.000 0.827 96 S CB 1.481 64.650 63.200 -0.052 0.000 1.130 96 S HN 2.148 nan 8.310 nan 0.000 0.467 97 T N -1.807 112.727 114.554 -0.035 0.000 2.901 97 T HA 0.914 5.251 4.350 -0.020 0.000 0.293 97 T C 0.419 175.074 174.700 -0.076 0.000 1.084 97 T CA -0.226 61.850 62.100 -0.039 0.000 1.008 97 T CB 1.288 70.140 68.868 -0.026 0.000 1.170 97 T HN 1.265 nan 8.240 nan 0.000 0.509 98 G N -0.084 108.643 108.800 -0.123 0.000 3.359 98 G HA2 0.443 4.391 3.960 -0.020 0.000 0.187 98 G HA3 0.443 4.391 3.960 -0.020 0.000 0.187 98 G C 0.586 175.350 174.900 -0.227 0.000 1.294 98 G CA -0.041 44.961 45.100 -0.164 0.000 0.769 98 G HN 0.805 nan 8.290 nan 0.000 0.733 99 L N -0.403 120.607 121.223 -0.356 0.000 2.046 99 L HA 0.272 4.600 4.340 -0.020 0.000 0.208 99 L C 0.536 177.010 176.870 -0.659 0.000 1.077 99 L CA 1.075 55.590 54.840 -0.540 0.000 0.747 99 L CB -0.630 40.976 42.059 -0.754 0.000 0.896 99 L HN 0.331 nan 8.230 nan 0.000 0.432 100 Y N 0.615 120.781 120.300 -0.224 0.000 2.519 100 Y HA 0.600 5.138 4.550 -0.021 0.000 0.324 100 Y C 0.263 176.097 175.900 -0.110 0.000 1.214 100 Y CA -1.133 56.873 58.100 -0.156 0.000 1.260 100 Y CB 0.724 39.067 38.460 -0.195 0.000 1.311 100 Y HN -0.010 nan 8.280 nan 0.000 0.505 101 K N 0.148 120.636 120.400 0.147 0.000 2.578 101 K HA 0.598 4.906 4.320 -0.020 0.000 0.287 101 K C -1.827 174.837 176.600 0.107 0.000 1.010 101 K CA -0.898 55.438 56.287 0.082 0.000 0.889 101 K CB 2.969 35.491 32.500 0.036 0.000 1.514 101 K HN 0.849 nan 8.250 nan 0.000 0.424 102 E N -0.402 119.850 120.200 0.087 0.000 2.396 102 E HA 0.206 4.544 4.350 -0.020 0.000 0.280 102 E C -1.168 175.481 176.600 0.082 0.000 1.065 102 E CA -0.885 55.574 56.400 0.098 0.000 0.831 102 E CB 1.261 31.040 29.700 0.132 0.000 1.272 102 E HN 0.680 nan 8.360 nan 0.000 0.443 103 T N 0.420 115.027 114.554 0.089 0.000 2.919 103 T HA 0.282 4.620 4.350 -0.020 0.000 0.302 103 T C 0.027 174.793 174.700 0.110 0.000 1.031 103 T CA -0.649 61.501 62.100 0.082 0.000 1.127 103 T CB 0.282 69.201 68.868 0.085 0.000 0.952 103 T HN 0.439 nan 8.240 nan 0.000 0.540 104 N N 2.620 121.368 118.700 0.080 0.000 2.886 104 N HA 0.207 4.935 4.740 -0.020 0.000 0.285 104 N C -0.835 174.716 175.510 0.068 0.000 1.706 104 N CA -0.332 52.769 53.050 0.085 0.000 0.904 104 N CB 1.232 39.732 38.487 0.023 0.000 1.224 104 N HN 0.645 nan 8.380 nan 0.000 0.488 105 T N 1.650 116.283 114.554 0.131 0.000 2.771 105 T HA 0.377 4.715 4.350 -0.020 0.000 0.291 105 T C 0.641 175.433 174.700 0.155 0.000 0.954 105 T CA -0.281 61.878 62.100 0.099 0.000 1.045 105 T CB 1.243 70.180 68.868 0.115 0.000 0.917 105 T HN 0.084 nan 8.240 nan 0.000 0.484 106 I N 4.844 125.443 120.570 0.048 0.000 2.312 106 I HA 0.200 4.358 4.170 -0.020 0.000 0.290 106 I C 0.547 176.810 176.117 0.242 0.000 1.008 106 I CA -0.606 60.768 61.300 0.123 0.000 1.226 106 I CB 1.171 39.112 38.000 -0.098 0.000 1.371 106 I HN 0.538 nan 8.210 nan 0.000 0.468 107 L N 4.665 126.117 121.223 0.381 0.000 2.354 107 L HA 0.097 4.424 4.340 -0.020 0.000 0.212 107 L C 0.879 178.084 176.870 0.558 0.000 1.091 107 L CA 0.763 55.852 54.840 0.414 0.000 0.828 107 L CB -0.317 41.896 42.059 0.256 0.000 0.973 107 L HN 0.798 nan 8.230 nan 0.000 0.461 108 S N -3.176 112.896 115.700 0.620 0.000 2.587 108 S HA 0.560 5.018 4.470 -0.020 0.000 0.269 108 S C -2.050 173.013 174.600 0.772 0.000 1.154 108 S CA -0.801 57.732 58.200 0.555 0.000 0.824 108 S CB 1.744 65.135 63.200 0.318 0.000 1.118 108 S HN 0.082 nan 8.310 nan 0.000 0.462 109 W N 2.168 123.765 121.300 0.495 0.000 3.775 109 W HA 0.641 5.289 4.660 -0.020 0.000 0.315 109 W C -1.368 175.375 176.519 0.373 0.000 1.169 109 W CA -0.272 57.403 57.345 0.551 0.000 1.266 109 W CB 1.341 31.266 29.460 0.775 0.000 1.269 109 W HN 1.273 nan 8.180 nan 0.000 0.471 110 S N 4.614 120.450 115.700 0.227 0.000 2.568 110 S HA 0.916 5.373 4.470 -0.020 0.000 0.293 110 S C -1.509 172.852 174.600 -0.399 0.000 1.089 110 S CA -0.632 57.436 58.200 -0.220 0.000 0.945 110 S CB 2.817 66.000 63.200 -0.029 0.000 1.077 110 S HN 0.735 nan 8.310 nan 0.000 0.485 111 F N 0.352 119.681 119.950 -1.035 0.000 2.650 111 F HA 0.642 5.159 4.527 -0.017 0.000 0.310 111 F C -1.505 173.895 175.800 -0.668 0.000 1.112 111 F CA -0.016 57.423 58.000 -0.934 0.000 0.986 111 F CB 1.942 40.031 39.000 -1.518 0.000 1.285 111 F HN 0.762 nan 8.300 nan 0.000 0.440 112 T N 3.334 117.199 114.554 -1.148 0.000 2.971 112 T HA 0.581 4.919 4.350 -0.020 0.000 0.304 112 T C -1.279 172.861 174.700 -0.933 0.000 1.038 112 T CA -0.825 60.850 62.100 -0.709 0.000 1.007 112 T CB 1.520 70.192 68.868 -0.328 0.000 1.055 112 T HN 0.668 nan 8.240 nan 0.000 0.451 113 S N 2.854 118.270 115.700 -0.473 0.000 2.513 113 S HA 0.827 5.284 4.470 -0.020 0.000 0.299 113 S C -1.019 173.558 174.600 -0.039 0.000 1.087 113 S CA -1.070 57.049 58.200 -0.136 0.000 1.012 113 S CB 1.959 65.281 63.200 0.204 0.000 1.044 113 S HN 0.592 nan 8.310 nan 0.000 0.485 114 K N 1.365 121.755 120.400 -0.017 0.000 2.469 114 K HA 0.587 4.895 4.320 -0.020 0.000 0.254 114 K C -1.596 174.994 176.600 -0.016 0.000 0.939 114 K CA -0.663 55.609 56.287 -0.024 0.000 0.812 114 K CB 2.115 34.583 32.500 -0.053 0.000 1.301 114 K HN 0.589 nan 8.250 nan 0.000 0.433 115 L N 2.891 124.092 121.223 -0.037 0.000 2.372 115 L HA 0.477 4.805 4.340 -0.020 0.000 0.273 115 L C -0.713 176.133 176.870 -0.041 0.000 0.989 115 L CA -0.727 54.078 54.840 -0.057 0.000 0.841 115 L CB 1.507 43.483 42.059 -0.138 0.000 1.225 115 L HN 0.397 nan 8.230 nan 0.000 0.414 116 K N 1.356 121.737 120.400 -0.033 0.000 2.259 116 K HA 0.724 5.032 4.320 -0.020 0.000 0.249 116 K C -0.293 176.295 176.600 -0.021 0.000 0.942 116 K CA -0.496 55.775 56.287 -0.027 0.000 0.816 116 K CB 2.450 34.929 32.500 -0.034 0.000 1.155 116 K HN 0.649 nan 8.250 nan 0.000 0.428 117 S N 0.408 116.099 115.700 -0.015 0.000 4.585 117 S HA -0.053 4.405 4.470 -0.020 0.000 0.155 117 S C 1.278 175.872 174.600 -0.010 0.000 0.954 117 S CA -0.088 58.106 58.200 -0.010 0.000 1.213 117 S CB -0.719 62.480 63.200 -0.002 0.000 1.901 117 S HN 0.727 nan 8.310 nan 0.000 0.805 118 N N 4.197 122.894 118.700 -0.005 0.000 2.006 118 N HA -0.072 4.655 4.740 -0.020 0.000 0.196 118 N C 0.927 176.431 175.510 -0.009 0.000 1.070 118 N CA 2.182 55.230 53.050 -0.005 0.000 0.859 118 N CB -1.340 37.148 38.487 0.000 0.000 1.060 118 N HN 0.646 nan 8.380 nan 0.000 0.424 124 N N 0.903 119.609 118.700 0.008 0.000 2.430 124 N HA 0.758 5.486 4.740 -0.020 0.000 0.292 124 N C -0.706 174.820 175.510 0.025 0.000 1.051 124 N CA -0.618 52.452 53.050 0.033 0.000 0.917 124 N CB 1.688 40.199 38.487 0.041 0.000 1.164 124 N HN 0.819 nan 8.380 nan 0.000 0.484 125 A N 1.796 124.648 122.820 0.053 0.000 2.572 125 A HA 0.668 4.976 4.320 -0.020 0.000 0.295 125 A C -1.834 175.806 177.584 0.093 0.000 1.072 125 A CA -0.509 51.555 52.037 0.045 0.000 0.691 125 A CB 1.577 20.583 19.000 0.011 0.000 1.291 125 A HN 0.527 nan 8.150 nan 0.000 0.404 126 L N 1.206 122.489 121.223 0.100 0.000 2.431 126 L HA 0.834 5.162 4.340 -0.020 0.000 0.266 126 L C -1.170 175.749 176.870 0.082 0.000 0.978 126 L CA -0.108 54.822 54.840 0.149 0.000 0.822 126 L CB 2.101 44.318 42.059 0.264 0.000 1.310 126 L HN 0.984 nan 8.230 nan 0.000 0.409 127 H N 3.958 122.988 119.070 -0.067 0.000 2.771 127 H HA 0.746 5.293 4.556 -0.016 0.000 0.361 127 H C -1.765 173.431 175.328 -0.219 0.000 1.108 127 H CA -0.660 55.253 56.048 -0.225 0.000 1.201 127 H CB 1.394 31.034 29.762 -0.202 0.000 1.681 127 H HN 0.510 nan 8.280 nan 0.000 0.534 128 F N 2.828 122.122 119.950 -1.094 0.000 2.613 128 F HA 0.636 5.152 4.527 -0.019 0.000 0.314 128 F C -1.576 173.421 175.800 -1.338 0.000 1.075 128 F CA -1.374 55.884 58.000 -1.237 0.000 0.945 128 F CB 1.791 40.020 39.000 -1.284 0.000 1.310 128 F HN 0.606 nan 8.300 nan 0.000 0.467 129 M N 3.262 122.341 119.600 -0.867 0.000 2.324 129 M HA 0.606 5.074 4.480 -0.020 0.000 0.288 129 M C -2.544 173.379 176.300 -0.628 0.000 1.097 129 M CA -0.298 54.655 55.300 -0.578 0.000 0.928 129 M CB 1.955 34.398 32.600 -0.262 0.000 1.648 129 M HN 0.716 nan 8.290 nan 0.000 0.460 130 F N 3.845 123.759 119.950 -0.060 0.000 2.427 130 F HA 0.445 4.961 4.527 -0.018 0.000 0.348 130 F C 0.838 176.493 175.800 -0.242 0.000 1.125 130 F CA -0.657 57.181 58.000 -0.270 0.000 0.989 130 F CB 1.295 39.943 39.000 -0.588 0.000 1.165 130 F HN 0.633 nan 8.300 nan 0.000 0.442 131 N N 1.811 120.488 118.700 -0.038 0.000 2.282 131 N HA 0.083 4.811 4.740 -0.020 0.000 0.185 131 N C -0.378 175.116 175.510 -0.025 0.000 1.099 131 N CA 0.389 53.440 53.050 0.003 0.000 0.878 131 N CB 0.679 39.190 38.487 0.039 0.000 0.993 131 N HN 0.673 nan 8.380 nan 0.000 0.481 132 Q N -0.192 119.537 119.800 -0.117 0.000 2.331 132 Q HA 0.382 4.710 4.340 -0.020 0.000 0.272 132 Q C -1.466 174.417 176.000 -0.194 0.000 1.062 132 Q CA -0.546 55.231 55.803 -0.043 0.000 0.806 132 Q CB 2.132 30.893 28.738 0.038 0.000 1.312 132 Q HN -0.036 nan 8.270 nan 0.000 0.431 133 F N 0.497 120.514 119.950 0.111 0.000 2.422 133 F HA 0.430 4.946 4.527 -0.019 0.000 0.333 133 F C 0.448 176.266 175.800 0.031 0.000 1.095 133 F CA -0.553 57.471 58.000 0.039 0.000 1.038 133 F CB 1.695 40.692 39.000 -0.004 0.000 1.156 133 F HN 0.308 nan 8.300 nan 0.000 0.483 134 S N 1.880 117.682 115.700 0.169 0.000 2.617 134 S HA 0.202 4.660 4.470 -0.020 0.000 0.283 134 S C 1.189 175.839 174.600 0.084 0.000 1.189 134 S CA -1.085 57.175 58.200 0.101 0.000 1.036 134 S CB 1.734 64.973 63.200 0.064 0.000 1.014 134 S HN 0.771 nan 8.310 nan 0.000 0.522 135 K N 0.853 121.288 120.400 0.058 0.000 2.127 135 K HA -0.218 4.089 4.320 -0.020 0.000 0.208 135 K C -0.095 176.516 176.600 0.018 0.000 1.047 135 K CA 1.971 58.278 56.287 0.034 0.000 0.927 135 K CB -0.072 32.443 32.500 0.025 0.000 0.716 135 K HN 0.665 nan 8.250 nan 0.000 0.450 136 D N 0.906 121.315 120.400 0.015 0.000 2.434 136 D HA 0.057 4.685 4.640 -0.020 0.000 0.275 136 D C -1.428 174.867 176.300 -0.009 0.000 1.172 136 D CA -0.431 53.567 54.000 -0.004 0.000 0.916 136 D CB 0.947 41.740 40.800 -0.012 0.000 1.041 136 D HN 0.027 nan 8.370 nan 0.000 0.501 137 Q N 2.695 122.490 119.800 -0.008 0.000 2.490 137 Q HA 0.215 4.543 4.340 -0.020 0.000 0.226 137 Q C 0.646 176.611 176.000 -0.058 0.000 1.132 137 Q CA -0.060 55.735 55.803 -0.013 0.000 0.928 137 Q CB 0.737 29.472 28.738 -0.005 0.000 1.299 137 Q HN 0.283 nan 8.270 nan 0.000 0.528 138 K N 1.663 122.012 120.400 -0.086 0.000 2.365 138 K HA -0.082 4.226 4.320 -0.020 0.000 0.199 138 K C 0.151 176.559 176.600 -0.320 0.000 1.045 138 K CA 1.127 57.300 56.287 -0.191 0.000 0.962 138 K CB 0.436 32.817 32.500 -0.198 0.000 0.759 138 K HN 0.629 nan 8.250 nan 0.000 0.469 139 D N 0.190 120.480 120.400 -0.184 0.000 2.328 139 D HA 0.012 4.640 4.640 -0.020 0.000 0.221 139 D C 0.200 176.405 176.300 -0.159 0.000 1.072 139 D CA 0.100 53.963 54.000 -0.228 0.000 0.850 139 D CB -0.048 40.737 40.800 -0.025 0.000 0.922 139 D HN 0.036 nan 8.370 nan 0.000 0.516 140 L N 0.477 121.660 121.223 -0.068 0.000 2.346 140 L HA 0.459 4.787 4.340 -0.020 0.000 0.276 140 L C -0.219 176.686 176.870 0.058 0.000 1.006 140 L CA -1.067 53.774 54.840 0.003 0.000 0.817 140 L CB 2.524 44.569 42.059 -0.022 0.000 1.272 140 L HN -0.206 nan 8.230 nan 0.000 0.421 141 I N 4.379 124.994 120.570 0.075 0.000 2.291 141 I HA 0.232 4.390 4.170 -0.020 0.000 0.290 141 I C -0.274 175.858 176.117 0.025 0.000 1.050 141 I CA -0.215 61.119 61.300 0.057 0.000 1.245 141 I CB 0.699 38.700 38.000 0.002 0.000 1.405 141 I HN 0.320 nan 8.210 nan 0.000 0.478 142 L N 7.370 128.596 121.223 0.006 0.000 2.305 142 L HA 0.396 4.724 4.340 -0.020 0.000 0.281 142 L C -0.051 176.807 176.870 -0.021 0.000 1.085 142 L CA -0.346 54.484 54.840 -0.018 0.000 0.813 142 L CB 0.548 42.587 42.059 -0.034 0.000 1.157 142 L HN 0.576 nan 8.230 nan 0.000 0.436 143 Q N 1.528 121.311 119.800 -0.029 0.000 2.387 143 Q HA 0.605 4.933 4.340 -0.020 0.000 0.273 143 Q C 0.552 176.521 176.000 -0.052 0.000 1.089 143 Q CA -0.189 55.592 55.803 -0.037 0.000 0.824 143 Q CB 2.427 31.144 28.738 -0.034 0.000 1.367 143 Q HN 0.814 nan 8.270 nan 0.000 0.443 144 G N 1.995 110.763 108.800 -0.053 0.000 2.583 144 G HA2 -0.328 3.620 3.960 -0.020 0.000 0.292 144 G HA3 -0.328 3.620 3.960 -0.020 0.000 0.292 144 G C 0.008 174.877 174.900 -0.052 0.000 1.203 144 G CA 0.438 45.504 45.100 -0.057 0.000 0.987 144 G HN 0.744 nan 8.290 nan 0.000 0.554 145 D N 2.062 122.428 120.400 -0.057 0.000 2.340 145 D HA 0.443 5.071 4.640 -0.020 0.000 0.220 145 D C 1.407 177.673 176.300 -0.057 0.000 1.039 145 D CA 0.925 54.894 54.000 -0.052 0.000 0.866 145 D CB -0.189 40.581 40.800 -0.050 0.000 0.913 145 D HN 0.838 nan 8.370 nan 0.000 0.523 146 A N 0.914 123.693 122.820 -0.067 0.000 2.477 146 A HA 0.454 4.761 4.320 -0.020 0.000 0.246 146 A C 0.740 178.280 177.584 -0.075 0.000 1.078 146 A CA 0.002 51.988 52.037 -0.084 0.000 0.770 146 A CB 0.172 19.113 19.000 -0.099 0.000 1.011 146 A HN 0.152 nan 8.150 nan 0.000 0.494 147 T N -0.748 113.755 114.554 -0.085 0.000 2.903 147 T HA 0.768 5.106 4.350 -0.020 0.000 0.299 147 T C -0.334 174.311 174.700 -0.091 0.000 1.093 147 T CA -0.088 61.971 62.100 -0.068 0.000 1.002 147 T CB 1.518 70.360 68.868 -0.043 0.000 1.127 147 T HN 1.151 nan 8.240 nan 0.000 0.488 148 T N -1.176 113.344 114.554 -0.056 0.000 2.932 148 T HA 0.852 5.189 4.350 -0.020 0.000 0.289 148 T C 0.735 175.452 174.700 0.027 0.000 1.039 148 T CA -0.137 61.948 62.100 -0.025 0.000 1.024 148 T CB 1.020 69.900 68.868 0.021 0.000 1.090 148 T HN 2.197 nan 8.240 nan 0.000 0.496 149 G N 0.313 109.158 108.800 0.076 0.000 2.760 149 G HA2 -0.175 3.773 3.960 -0.020 0.000 0.246 149 G HA3 -0.175 3.773 3.960 -0.020 0.000 0.246 149 G C 0.411 175.346 174.900 0.057 0.000 1.359 149 G CA -0.054 45.095 45.100 0.082 0.000 0.861 149 G HN 1.100 nan 8.290 nan 0.000 0.541 150 T N 0.189 114.775 114.554 0.052 0.000 3.107 150 T HA 0.196 4.533 4.350 -0.020 0.000 0.249 150 T C 1.710 176.450 174.700 0.067 0.000 1.096 150 T CA 1.472 63.606 62.100 0.056 0.000 1.012 150 T CB -0.357 68.535 68.868 0.040 0.000 0.977 150 T HN 0.697 nan 8.240 nan 0.000 0.527 151 D N -0.088 120.355 120.400 0.072 0.000 2.349 151 D HA 0.217 4.845 4.640 -0.020 0.000 0.224 151 D C 1.546 177.914 176.300 0.114 0.000 1.029 151 D CA 0.634 54.682 54.000 0.080 0.000 0.879 151 D CB -0.609 40.234 40.800 0.071 0.000 0.906 151 D HN 0.316 nan 8.370 nan 0.000 0.528 152 G N -0.319 108.564 108.800 0.137 0.000 2.162 152 G HA2 -0.288 3.660 3.960 -0.020 0.000 0.260 152 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.260 152 G C -0.059 175.041 174.900 0.332 0.000 0.976 152 G CA -0.012 45.206 45.100 0.198 0.000 0.655 152 G HN 0.402 nan 8.290 nan 0.000 0.533 153 N N -0.346 118.502 118.700 0.247 0.000 2.472 153 N HA 0.608 5.336 4.740 -0.020 0.000 0.289 153 N C -0.335 175.143 175.510 -0.053 0.000 1.156 153 N CA -0.658 52.520 53.050 0.213 0.000 0.940 153 N CB 1.762 40.319 38.487 0.116 0.000 1.200 153 N HN 0.314 nan 8.380 nan 0.000 0.511 154 L N 1.054 121.976 121.223 -0.502 0.000 2.257 154 L HA 0.302 4.630 4.340 -0.020 0.000 0.290 154 L C -0.304 176.389 176.870 -0.294 0.000 1.044 154 L CA -0.065 54.390 54.840 -0.643 0.000 0.810 154 L CB 0.342 41.590 42.059 -1.352 0.000 1.193 154 L HN 0.306 nan 8.230 nan 0.000 0.425 155 E N 6.226 126.322 120.200 -0.173 0.000 2.035 155 E HA 0.147 4.485 4.350 -0.020 0.000 0.271 155 E C 0.806 177.339 176.600 -0.111 0.000 0.953 155 E CA -0.164 56.177 56.400 -0.098 0.000 0.777 155 E CB 1.467 31.139 29.700 -0.048 0.000 1.104 155 E HN 0.792 nan 8.360 nan 0.000 0.408 156 L N 1.524 122.676 121.223 -0.118 0.000 2.093 156 L HA -0.115 4.213 4.340 -0.020 0.000 0.208 156 L C 1.427 178.246 176.870 -0.085 0.000 1.085 156 L CA 1.251 56.018 54.840 -0.122 0.000 0.755 156 L CB -0.269 41.706 42.059 -0.140 0.000 0.904 156 L HN 0.415 nan 8.230 nan 0.000 0.435 157 T N -3.267 111.252 114.554 -0.058 0.000 2.942 157 T HA 0.407 4.744 4.350 -0.020 0.000 0.289 157 T C 0.099 174.782 174.700 -0.030 0.000 1.044 157 T CA -1.079 60.995 62.100 -0.043 0.000 1.023 157 T CB 1.587 70.436 68.868 -0.032 0.000 1.123 157 T HN -0.146 nan 8.240 nan 0.000 0.512 158 R N 1.064 121.548 120.500 -0.027 0.000 2.486 158 R HA 0.284 4.612 4.340 -0.020 0.000 0.303 158 R C -0.732 175.564 176.300 -0.008 0.000 0.958 158 R CA -0.049 56.040 56.100 -0.020 0.000 1.077 158 R CB -0.389 29.897 30.300 -0.022 0.000 0.921 158 R HN 0.552 nan 8.270 nan 0.000 0.406 159 V N 3.006 122.918 119.914 -0.004 0.000 2.495 159 V HA 0.205 4.312 4.120 -0.020 0.000 0.298 159 V C 0.407 176.504 176.094 0.004 0.000 1.031 159 V CA -0.698 61.606 62.300 0.007 0.000 0.871 159 V CB 2.083 33.914 31.823 0.014 0.000 0.988 159 V HN 0.741 nan 8.190 nan 0.000 0.432 160 S N 2.261 117.965 115.700 0.007 0.000 2.600 160 S HA 0.073 4.531 4.470 -0.020 0.000 0.265 160 S C 1.564 176.169 174.600 0.008 0.000 1.325 160 S CA 0.236 58.439 58.200 0.005 0.000 1.002 160 S CB 1.218 64.421 63.200 0.006 0.000 0.921 160 S HN 0.916 nan 8.310 nan 0.000 0.554 161 S N 1.897 117.600 115.700 0.006 0.000 2.387 161 S HA -0.192 4.266 4.470 -0.020 0.000 0.230 161 S C 1.645 176.252 174.600 0.011 0.000 1.035 161 S CA 1.870 60.075 58.200 0.008 0.000 1.014 161 S CB -0.635 62.569 63.200 0.006 0.000 0.836 161 S HN 0.812 nan 8.310 nan 0.000 0.466 162 N N 0.353 119.060 118.700 0.011 0.000 2.521 162 N HA 0.169 4.897 4.740 -0.020 0.000 0.188 162 N C 1.145 176.665 175.510 0.016 0.000 1.146 162 N CA 1.151 54.209 53.050 0.013 0.000 0.893 162 N CB -0.663 37.831 38.487 0.011 0.000 0.975 162 N HN 0.523 nan 8.380 nan 0.000 0.451 163 G N -0.578 108.232 108.800 0.018 0.000 2.195 163 G HA2 -0.296 3.652 3.960 -0.020 0.000 0.246 163 G HA3 -0.296 3.652 3.960 -0.020 0.000 0.246 163 G C -0.006 174.909 174.900 0.025 0.000 0.984 163 G CA 0.328 45.442 45.100 0.023 0.000 0.633 163 G HN 0.877 nan 8.290 nan 0.000 0.525 164 S N 1.911 117.624 115.700 0.021 0.000 2.505 164 S HA 0.613 5.071 4.470 -0.020 0.000 0.276 164 S C -1.679 172.935 174.600 0.023 0.000 1.274 164 S CA -0.831 57.384 58.200 0.024 0.000 1.053 164 S CB 2.069 65.282 63.200 0.021 0.000 0.919 164 S HN 0.411 nan 8.310 nan 0.000 0.490 165 P HA 0.153 nan 4.420 nan 0.000 0.272 165 P C -0.777 176.533 177.300 0.017 0.000 1.223 165 P CA -0.338 62.778 63.100 0.027 0.000 0.784 165 P CB 0.547 32.272 31.700 0.042 0.000 0.923 166 Q N 0.292 120.095 119.800 0.005 0.000 2.226 166 Q HA 0.522 4.849 4.340 -0.020 0.000 0.256 166 Q C 0.823 176.812 176.000 -0.018 0.000 0.962 166 Q CA -0.786 55.013 55.803 -0.008 0.000 0.887 166 Q CB 1.452 30.182 28.738 -0.014 0.000 1.282 166 Q HN 0.528 nan 8.270 nan 0.000 0.449 167 G N -0.223 108.556 108.800 -0.035 0.000 2.621 167 G HA2 0.210 4.158 3.960 -0.020 0.000 0.271 167 G HA3 0.210 4.158 3.960 -0.020 0.000 0.271 167 G C -0.257 174.604 174.900 -0.064 0.000 1.236 167 G CA -0.359 44.703 45.100 -0.062 0.000 0.958 167 G HN 0.686 nan 8.290 nan 0.000 0.512 168 S N -1.774 113.878 115.700 -0.080 0.000 3.549 168 S HA -0.171 4.287 4.470 -0.020 0.000 0.366 168 S C 0.353 174.918 174.600 -0.059 0.000 1.012 168 S CA 0.976 59.132 58.200 -0.073 0.000 1.141 168 S CB -1.530 61.627 63.200 -0.072 0.000 0.910 168 S HN 1.073 nan 8.310 nan 0.000 0.471 169 S N -0.216 115.451 115.700 -0.055 0.000 2.503 169 S HA 0.813 5.270 4.470 -0.020 0.000 0.301 169 S C -0.577 173.989 174.600 -0.057 0.000 1.087 169 S CA -0.271 57.898 58.200 -0.050 0.000 1.042 169 S CB 2.034 65.210 63.200 -0.040 0.000 1.043 169 S HN 0.843 nan 8.310 nan 0.000 0.489 170 V N 3.434 123.310 119.914 -0.063 0.000 2.808 170 V HA 0.949 5.057 4.120 -0.020 0.000 0.308 170 V C -0.217 175.828 176.094 -0.082 0.000 1.099 170 V CA 0.372 62.625 62.300 -0.078 0.000 0.920 170 V CB 1.571 33.341 31.823 -0.088 0.000 1.014 170 V HN 1.154 nan 8.190 nan 0.000 0.425 171 G N 5.506 114.250 108.800 -0.094 0.000 2.698 171 G HA2 0.762 4.709 3.960 -0.020 0.000 0.293 171 G HA3 0.762 4.709 3.960 -0.020 0.000 0.293 171 G C -1.775 173.062 174.900 -0.105 0.000 1.437 171 G CA -0.907 44.137 45.100 -0.093 0.000 0.852 171 G HN 0.808 nan 8.290 nan 0.000 0.499 172 R N -0.627 119.823 120.500 -0.083 0.000 2.808 172 R HA 0.806 5.133 4.340 -0.020 0.000 0.272 172 R C -1.049 175.230 176.300 -0.035 0.000 0.995 172 R CA -0.989 55.085 56.100 -0.044 0.000 0.917 172 R CB 2.589 32.901 30.300 0.021 0.000 1.217 172 R HN 0.827 nan 8.270 nan 0.000 0.471 173 A N 2.133 124.926 122.820 -0.045 0.000 2.343 173 A HA 0.672 4.980 4.320 -0.020 0.000 0.308 173 A C -1.289 176.334 177.584 0.064 0.000 1.092 173 A CA -0.613 51.418 52.037 -0.010 0.000 0.751 173 A CB 0.858 19.822 19.000 -0.059 0.000 1.203 173 A HN 0.395 nan 8.150 nan 0.000 0.452 174 L N 1.873 123.170 121.223 0.123 0.000 2.342 174 L HA 0.560 4.887 4.340 -0.020 0.000 0.271 174 L C -0.125 176.873 176.870 0.213 0.000 1.008 174 L CA -0.402 54.526 54.840 0.148 0.000 0.818 174 L CB 1.272 43.346 42.059 0.025 0.000 1.296 174 L HN 0.695 nan 8.230 nan 0.000 0.427 175 F N 0.825 120.807 119.950 0.054 0.000 2.563 175 F HA 0.001 4.516 4.527 -0.018 0.000 0.363 175 F C 1.116 176.870 175.800 -0.077 0.000 1.123 175 F CA 0.161 58.038 58.000 -0.205 0.000 1.307 175 F CB 0.434 39.039 39.000 -0.659 0.000 1.115 175 F HN 0.505 nan 8.300 nan 0.000 0.592 176 Y N 4.134 123.757 120.300 -1.130 0.000 2.181 176 Y HA 0.060 4.597 4.550 -0.021 0.000 0.288 176 Y C 1.269 176.869 175.900 -0.499 0.000 1.146 176 Y CA 1.220 58.917 58.100 -0.672 0.000 1.164 176 Y CB -0.424 37.660 38.460 -0.625 0.000 0.982 176 Y HN 0.599 nan 8.280 nan 0.000 0.515 177 A N 1.272 123.778 122.820 -0.524 0.000 2.388 177 A HA 0.336 4.643 4.320 -0.020 0.000 0.257 177 A C -2.447 175.189 177.584 0.087 0.000 1.095 177 A CA -1.475 50.517 52.037 -0.074 0.000 0.791 177 A CB -0.468 18.647 19.000 0.192 0.000 1.029 177 A HN 0.174 nan 8.150 nan 0.000 0.489 178 P HA 0.246 nan 4.420 nan 0.000 0.267 178 P C -0.760 176.822 177.300 0.470 0.000 1.200 178 P CA 0.023 63.245 63.100 0.205 0.000 0.772 178 P CB 0.555 32.292 31.700 0.062 0.000 0.855 179 V N 2.614 122.787 119.914 0.431 0.000 2.555 179 V HA 0.214 4.322 4.120 -0.020 0.000 0.302 179 V C 0.082 176.241 176.094 0.108 0.000 1.038 179 V CA -0.510 61.991 62.300 0.335 0.000 0.887 179 V CB 1.307 33.262 31.823 0.220 0.000 0.991 179 V HN 0.579 nan 8.190 nan 0.000 0.434 180 H N 3.530 122.338 119.070 -0.437 0.000 2.908 180 H HA 0.290 4.834 4.556 -0.020 0.000 0.269 180 H C 0.703 175.735 175.328 -0.494 0.000 1.303 180 H CA -0.529 54.827 56.048 -1.153 0.000 1.341 180 H CB 0.960 29.843 29.762 -1.465 0.000 1.519 180 H HN 0.651 nan 8.280 nan 0.000 0.505 181 I N 5.856 126.303 120.570 -0.204 0.000 2.716 181 I HA -0.007 4.150 4.170 -0.020 0.000 0.259 181 I C -0.053 176.146 176.117 0.136 0.000 1.172 181 I CA 0.396 61.722 61.300 0.044 0.000 1.478 181 I CB 0.114 38.185 38.000 0.117 0.000 1.104 181 I HN 0.541 nan 8.210 nan 0.000 0.439 182 W N -0.493 120.766 121.300 -0.069 0.000 3.075 182 W HA 0.645 5.292 4.660 -0.022 0.000 0.334 182 W C -1.079 175.292 176.519 -0.248 0.000 1.243 182 W CA -0.732 56.560 57.345 -0.087 0.000 1.170 182 W CB 0.862 30.344 29.460 0.037 0.000 1.452 182 W HN -0.290 nan 8.180 nan 0.000 0.572 183 E N 0.663 120.981 120.200 0.197 0.000 2.321 183 E HA 0.224 4.562 4.350 -0.020 0.000 0.281 183 E C 0.175 176.968 176.600 0.322 0.000 0.910 183 E CA -0.333 56.103 56.400 0.061 0.000 0.770 183 E CB 2.828 32.339 29.700 -0.315 0.000 1.225 183 E HN 0.445 nan 8.360 nan 0.000 0.417 184 S N 1.401 117.354 115.700 0.421 0.000 2.380 184 S HA -0.204 4.254 4.470 -0.020 0.000 0.229 184 S C 1.516 176.203 174.600 0.146 0.000 1.043 184 S CA 2.116 60.491 58.200 0.291 0.000 1.038 184 S CB -0.084 63.275 63.200 0.265 0.000 0.872 184 S HN 0.612 nan 8.310 nan 0.000 0.456 185 S N 0.660 116.428 115.700 0.113 0.000 2.605 185 S HA 0.515 4.973 4.470 -0.020 0.000 0.217 185 S C 0.429 175.054 174.600 0.042 0.000 0.958 185 S CA -0.043 58.196 58.200 0.066 0.000 0.919 185 S CB -0.084 63.152 63.200 0.060 0.000 0.780 185 S HN 0.430 nan 8.310 nan 0.000 0.507 186 A N 1.551 124.397 122.820 0.044 0.000 2.409 186 A HA 0.558 4.866 4.320 -0.020 0.000 0.262 186 A C 1.356 178.949 177.584 0.015 0.000 1.113 186 A CA -0.167 51.879 52.037 0.016 0.000 0.790 186 A CB 0.487 19.489 19.000 0.003 0.000 1.046 186 A HN 0.990 nan 8.150 nan 0.000 0.496 187 V N 1.801 121.714 119.914 -0.002 0.000 2.591 187 V HA 0.132 4.240 4.120 -0.020 0.000 0.249 187 V C 0.477 176.557 176.094 -0.023 0.000 1.053 187 V CA 1.090 63.383 62.300 -0.011 0.000 1.068 187 V CB -0.736 31.077 31.823 -0.016 0.000 0.689 187 V HN 0.499 nan 8.190 nan 0.000 0.462 188 V N 1.081 120.980 119.914 -0.025 0.000 2.569 188 V HA 0.851 4.958 4.120 -0.020 0.000 0.301 188 V C -0.103 175.981 176.094 -0.017 0.000 1.044 188 V CA -0.200 62.077 62.300 -0.039 0.000 0.874 188 V CB 1.095 32.882 31.823 -0.060 0.000 1.002 188 V HN 0.556 nan 8.190 nan 0.000 0.424 189 A N 3.768 126.597 122.820 0.015 0.000 2.271 189 A HA 0.885 5.193 4.320 -0.020 0.000 0.317 189 A C 0.102 177.726 177.584 0.067 0.000 1.245 189 A CA -0.299 51.783 52.037 0.075 0.000 0.857 189 A CB 1.039 20.148 19.000 0.181 0.000 1.175 189 A HN 1.136 nan 8.150 nan 0.000 0.512 190 S N 1.637 117.365 115.700 0.046 0.000 2.548 190 S HA 0.902 5.360 4.470 -0.020 0.000 0.286 190 S C -0.639 174.009 174.600 0.079 0.000 1.098 190 S CA -0.661 57.520 58.200 -0.031 0.000 0.930 190 S CB 1.230 64.360 63.200 -0.117 0.000 1.070 190 S HN 1.407 nan 8.310 nan 0.000 0.480 191 F N -0.663 119.312 119.950 0.042 0.000 2.599 191 F HA 0.871 5.386 4.527 -0.020 0.000 0.311 191 F C -1.161 174.550 175.800 -0.149 0.000 1.076 191 F CA -0.965 56.947 58.000 -0.147 0.000 0.937 191 F CB 1.486 40.500 39.000 0.022 0.000 1.282 191 F HN 0.648 nan 8.300 nan 0.000 0.460 192 D N 1.126 121.449 120.400 -0.128 0.000 2.645 192 D HA 0.661 5.289 4.640 -0.020 0.000 0.228 192 D C -1.547 174.660 176.300 -0.156 0.000 1.148 192 D CA -0.781 53.173 54.000 -0.077 0.000 0.860 192 D CB 2.315 43.044 40.800 -0.120 0.000 1.548 192 D HN 0.977 nan 8.370 nan 0.000 0.460 193 A N 0.544 123.327 122.820 -0.062 0.000 2.515 193 A HA 0.718 5.026 4.320 -0.020 0.000 0.298 193 A C -0.993 176.606 177.584 0.024 0.000 1.059 193 A CA -0.565 51.424 52.037 -0.081 0.000 0.698 193 A CB 2.234 20.866 19.000 -0.612 0.000 1.289 193 A HN 0.415 nan 8.150 nan 0.000 0.404 194 T N 1.650 116.299 114.554 0.160 0.000 2.952 194 T HA 0.721 5.059 4.350 -0.020 0.000 0.305 194 T C -1.154 173.765 174.700 0.365 0.000 1.064 194 T CA -0.174 61.972 62.100 0.077 0.000 1.008 194 T CB 0.861 69.760 68.868 0.052 0.000 1.078 194 T HN 1.129 nan 8.240 nan 0.000 0.459 195 F N -0.341 119.689 119.950 0.134 0.000 2.631 195 F HA 0.837 5.352 4.527 -0.020 0.000 0.308 195 F C -0.289 175.626 175.800 0.191 0.000 1.097 195 F CA -1.105 57.049 58.000 0.258 0.000 0.952 195 F CB 1.115 40.263 39.000 0.245 0.000 1.307 195 F HN 0.539 nan 8.300 nan 0.000 0.450 196 T N 0.354 115.131 114.554 0.372 0.000 2.912 196 T HA 0.857 5.195 4.350 -0.020 0.000 0.288 196 T C -1.034 173.918 174.700 0.421 0.000 1.030 196 T CA -0.627 61.580 62.100 0.179 0.000 1.020 196 T CB 1.864 70.772 68.868 0.066 0.000 1.056 196 T HN 1.037 nan 8.240 nan 0.000 0.480 197 F N -0.091 119.988 119.950 0.214 0.000 2.645 197 F HA 0.781 5.296 4.527 -0.021 0.000 0.310 197 F C -1.880 174.052 175.800 0.220 0.000 1.102 197 F CA -1.744 56.410 58.000 0.257 0.000 0.952 197 F CB 1.751 40.961 39.000 0.349 0.000 1.326 197 F HN 0.707 nan 8.300 nan 0.000 0.456 198 L N 3.544 124.979 121.223 0.354 0.000 2.415 198 L HA 0.598 4.926 4.340 -0.020 0.000 0.268 198 L C -1.664 175.409 176.870 0.339 0.000 0.984 198 L CA -0.541 54.452 54.840 0.256 0.000 0.853 198 L CB 1.174 43.330 42.059 0.161 0.000 1.215 198 L HN 0.728 nan 8.230 nan 0.000 0.419 199 I N 5.157 125.987 120.570 0.434 0.000 2.312 199 I HA 0.351 4.509 4.170 -0.020 0.000 0.290 199 I C -0.201 176.044 176.117 0.212 0.000 1.008 199 I CA -0.197 61.309 61.300 0.343 0.000 1.226 199 I CB 1.306 39.567 38.000 0.435 0.000 1.371 199 I HN 0.454 nan 8.210 nan 0.000 0.468 200 K N 4.169 124.658 120.400 0.148 0.000 2.345 200 K HA 0.556 4.863 4.320 -0.020 0.000 0.255 200 K C -1.089 175.559 176.600 0.080 0.000 0.934 200 K CA -0.470 55.872 56.287 0.092 0.000 0.801 200 K CB 1.946 34.492 32.500 0.076 0.000 1.137 200 K HN 0.463 nan 8.250 nan 0.000 0.424 201 S N 4.398 120.131 115.700 0.056 0.000 2.774 201 S HA 0.320 4.777 4.470 -0.020 0.000 0.297 201 S C -2.117 172.502 174.600 0.031 0.000 1.143 201 S CA -1.623 56.610 58.200 0.055 0.000 1.090 201 S CB 1.171 64.410 63.200 0.065 0.000 1.019 201 S HN 0.433 nan 8.310 nan 0.000 0.482 202 P HA -0.108 nan 4.420 nan 0.000 0.222 202 P C 0.031 177.340 177.300 0.015 0.000 1.139 202 P CA 1.504 64.618 63.100 0.023 0.000 0.790 202 P CB -0.026 31.692 31.700 0.029 0.000 0.757 203 D N -4.439 115.971 120.400 0.017 0.000 3.650 203 D HA 0.036 4.663 4.640 -0.020 0.000 0.341 203 D C -0.829 175.462 176.300 -0.015 0.000 1.479 203 D CA -0.466 53.537 54.000 0.006 0.000 0.963 203 D CB -0.268 40.548 40.800 0.028 0.000 1.449 203 D HN -0.334 nan 8.370 nan 0.000 0.601 204 S N -0.454 115.236 115.700 -0.016 0.000 2.494 204 S HA 0.363 4.821 4.470 -0.020 0.000 0.312 204 S C -0.801 173.770 174.600 -0.048 0.000 1.121 204 S CA 0.008 58.179 58.200 -0.049 0.000 1.068 204 S CB -1.418 61.756 63.200 -0.043 0.000 1.141 204 S HN 0.505 nan 8.310 nan 0.000 0.527 205 H N 3.596 122.553 119.070 -0.189 0.000 3.016 205 H HA 0.553 5.096 4.556 -0.021 0.000 0.362 205 H C -2.824 172.513 175.328 0.016 0.000 1.233 205 H CA -1.928 54.042 56.048 -0.130 0.000 1.124 205 H CB 1.885 31.509 29.762 -0.229 0.000 1.850 205 H HN 0.333 nan 8.280 nan 0.000 0.549 206 P HA 0.340 nan 4.420 nan 0.000 0.271 206 P C -1.376 176.190 177.300 0.443 0.000 1.218 206 P CA -0.038 63.251 63.100 0.315 0.000 0.780 206 P CB 1.354 33.173 31.700 0.199 0.000 0.901 207 A N 2.110 125.073 122.820 0.239 0.000 2.610 207 A HA 0.467 4.775 4.320 -0.020 0.000 0.291 207 A C -0.368 177.273 177.584 0.095 0.000 1.086 207 A CA -0.411 51.719 52.037 0.155 0.000 0.677 207 A CB 0.697 19.651 19.000 -0.077 0.000 1.278 207 A HN 0.377 nan 8.150 nan 0.000 0.414 208 D N -0.787 119.656 120.400 0.072 0.000 2.454 208 D HA 0.448 5.075 4.640 -0.020 0.000 0.219 208 D C 0.668 177.046 176.300 0.131 0.000 1.081 208 D CA 1.476 55.538 54.000 0.103 0.000 0.867 208 D CB 0.982 41.810 40.800 0.046 0.000 1.054 208 D HN 1.247 nan 8.370 nan 0.000 0.500 209 G N -0.144 108.718 108.800 0.103 0.000 2.369 209 G HA2 0.206 4.154 3.960 -0.020 0.000 0.293 209 G HA3 0.206 4.154 3.960 -0.020 0.000 0.293 209 G C -1.818 173.098 174.900 0.027 0.000 1.301 209 G CA -0.981 44.181 45.100 0.104 0.000 0.913 209 G HN 0.012 nan 8.290 nan 0.000 0.540 210 I N 0.347 120.907 120.570 -0.017 0.000 2.647 210 I HA 0.711 4.868 4.170 -0.020 0.000 0.295 210 I C 0.250 176.317 176.117 -0.083 0.000 1.078 210 I CA -0.982 60.261 61.300 -0.096 0.000 1.048 210 I CB 2.163 40.072 38.000 -0.152 0.000 1.239 210 I HN 1.038 nan 8.210 nan 0.000 0.421 211 A N 4.836 127.593 122.820 -0.104 0.000 2.435 211 A HA 0.725 5.033 4.320 -0.020 0.000 0.304 211 A C -1.367 176.203 177.584 -0.024 0.000 1.064 211 A CA -0.435 51.599 52.037 -0.006 0.000 0.727 211 A CB 1.447 20.457 19.000 0.016 0.000 1.284 211 A HN 0.582 nan 8.150 nan 0.000 0.415 212 F N 3.109 123.058 119.950 -0.001 0.000 2.404 212 F HA 0.716 5.232 4.527 -0.018 0.000 0.345 212 F C -0.756 175.147 175.800 0.171 0.000 1.110 212 F CA -1.150 56.848 58.000 -0.004 0.000 1.130 212 F CB 0.572 39.705 39.000 0.220 0.000 1.129 212 F HN 0.573 nan 8.300 nan 0.000 0.500 213 F N 5.097 124.417 119.950 -1.051 0.000 2.629 213 F HA 0.824 5.339 4.527 -0.019 0.000 0.316 213 F C -1.926 173.331 175.800 -0.904 0.000 1.081 213 F CA -1.829 55.701 58.000 -0.784 0.000 0.954 213 F CB 1.164 39.905 39.000 -0.431 0.000 1.337 213 F HN 0.293 nan 8.300 nan 0.000 0.474 214 I N 1.823 122.137 120.570 -0.426 0.000 2.533 214 I HA 0.591 4.749 4.170 -0.020 0.000 0.290 214 I C -0.552 175.537 176.117 -0.046 0.000 1.056 214 I CA -0.552 60.520 61.300 -0.380 0.000 1.057 214 I CB 1.920 39.726 38.000 -0.324 0.000 1.240 214 I HN 0.808 nan 8.210 nan 0.000 0.423 215 S N 3.984 119.671 115.700 -0.021 0.000 2.705 215 S HA 0.442 4.900 4.470 -0.020 0.000 0.280 215 S C -1.249 173.381 174.600 0.049 0.000 1.174 215 S CA -0.884 57.366 58.200 0.082 0.000 0.823 215 S CB 1.474 64.806 63.200 0.219 0.000 1.162 215 S HN 0.751 nan 8.310 nan 0.000 0.487 216 N N 1.443 120.176 118.700 0.054 0.000 2.374 216 N HA 0.046 4.773 4.740 -0.020 0.000 0.241 216 N C 1.335 176.862 175.510 0.028 0.000 1.262 216 N CA -0.072 53.006 53.050 0.047 0.000 0.880 216 N CB 0.186 38.697 38.487 0.039 0.000 1.105 216 N HN 0.649 nan 8.380 nan 0.000 0.438 217 I N -0.035 120.547 120.570 0.021 0.000 2.335 217 I HA -0.292 3.866 4.170 -0.020 0.000 0.251 217 I C 1.261 177.352 176.117 -0.043 0.000 1.129 217 I CA 1.550 62.842 61.300 -0.014 0.000 1.402 217 I CB -0.359 37.621 38.000 -0.033 0.000 1.069 217 I HN 0.621 nan 8.210 nan 0.000 0.424 218 D N -0.112 120.266 120.400 -0.036 0.000 2.336 218 D HA -0.015 4.612 4.640 -0.020 0.000 0.228 218 D C 0.797 177.079 176.300 -0.030 0.000 1.120 218 D CA -0.037 53.936 54.000 -0.046 0.000 0.839 218 D CB -0.288 40.484 40.800 -0.046 0.000 0.932 218 D HN -0.002 nan 8.370 nan 0.000 0.509 219 S N -0.306 115.390 115.700 -0.007 0.000 2.558 219 S HA 0.170 4.628 4.470 -0.020 0.000 0.293 219 S C -0.028 174.560 174.600 -0.020 0.000 1.292 219 S CA -0.070 58.129 58.200 -0.001 0.000 1.063 219 S CB 0.307 63.551 63.200 0.074 0.000 0.831 219 S HN 0.240 nan 8.310 nan 0.000 0.499 220 S N 3.060 118.724 115.700 -0.061 0.000 2.570 220 S HA 0.523 4.981 4.470 -0.020 0.000 0.286 220 S C -0.372 174.153 174.600 -0.125 0.000 1.099 220 S CA -0.809 57.347 58.200 -0.074 0.000 0.913 220 S CB 0.761 63.922 63.200 -0.065 0.000 1.085 220 S HN 0.722 nan 8.310 nan 0.000 0.480 221 I N 3.931 124.423 120.570 -0.129 0.000 2.752 221 I HA 0.090 4.247 4.170 -0.020 0.000 0.286 221 I C -2.083 173.956 176.117 -0.130 0.000 1.180 221 I CA -1.089 60.115 61.300 -0.161 0.000 1.404 221 I CB 0.009 37.930 38.000 -0.131 0.000 1.389 221 I HN 0.361 nan 8.210 nan 0.000 0.549 222 P HA 0.058 nan 4.420 nan 0.000 0.268 222 P C -0.463 176.792 177.300 -0.075 0.000 1.205 222 P CA -0.109 62.932 63.100 -0.099 0.000 0.771 222 P CB 0.527 32.169 31.700 -0.098 0.000 0.858 223 S N 1.941 117.608 115.700 -0.055 0.000 2.552 223 S HA 0.320 4.778 4.470 -0.020 0.000 0.289 223 S C 1.525 176.101 174.600 -0.041 0.000 1.304 223 S CA 1.022 59.194 58.200 -0.046 0.000 1.063 223 S CB -0.440 62.739 63.200 -0.036 0.000 0.848 223 S HN 0.912 nan 8.310 nan 0.000 0.499 224 G N 2.122 110.896 108.800 -0.043 0.000 2.148 224 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.254 224 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.254 224 G C 0.613 175.490 174.900 -0.038 0.000 0.981 224 G CA 0.401 45.478 45.100 -0.038 0.000 0.670 224 G HN 1.114 nan 8.290 nan 0.000 0.528 225 S N 0.250 115.920 115.700 -0.050 0.000 2.743 225 S HA 0.372 4.830 4.470 -0.020 0.000 0.230 225 S C 1.271 175.835 174.600 -0.060 0.000 0.950 225 S CA 0.901 59.070 58.200 -0.052 0.000 0.976 225 S CB -0.337 62.812 63.200 -0.084 0.000 0.779 225 S HN 1.507 nan 8.310 nan 0.000 0.487 226 T N -1.263 113.256 114.554 -0.057 0.000 2.640 226 T HA 0.524 4.861 4.350 -0.020 0.000 0.316 226 T C 1.361 176.034 174.700 -0.046 0.000 1.036 226 T CA 0.031 62.097 62.100 -0.058 0.000 1.009 226 T CB -0.411 68.420 68.868 -0.062 0.000 1.017 226 T HN 1.306 nan 8.240 nan 0.000 0.530 227 G N 1.650 110.419 108.800 -0.052 0.000 2.556 227 G HA2 -0.370 3.578 3.960 -0.020 0.000 0.283 227 G HA3 -0.370 3.578 3.960 -0.020 0.000 0.283 227 G C 0.755 175.652 174.900 -0.004 0.000 1.177 227 G CA 0.745 45.815 45.100 -0.050 0.000 0.978 227 G HN 1.243 nan 8.290 nan 0.000 0.554 228 R N 0.800 121.314 120.500 0.022 0.000 2.316 228 R HA 0.259 4.586 4.340 -0.020 0.000 0.202 228 R C 2.177 178.521 176.300 0.073 0.000 1.029 228 R CA 1.455 57.599 56.100 0.072 0.000 1.018 228 R CB -0.283 30.072 30.300 0.093 0.000 0.888 228 R HN 0.491 nan 8.270 nan 0.000 0.471 229 L N 0.895 122.151 121.223 0.055 0.000 2.558 229 L HA 0.183 4.511 4.340 -0.020 0.000 0.225 229 L C 0.689 177.600 176.870 0.068 0.000 1.128 229 L CA 0.048 54.946 54.840 0.096 0.000 0.868 229 L CB -0.190 41.911 42.059 0.069 0.000 1.006 229 L HN 0.203 nan 8.230 nan 0.000 0.454 230 L N 0.651 121.881 121.223 0.012 0.000 4.001 230 L HA -0.287 4.041 4.340 -0.020 0.000 0.413 230 L C 1.152 177.940 176.870 -0.137 0.000 1.185 230 L CA 0.338 55.156 54.840 -0.037 0.000 0.963 230 L CB -2.303 39.760 42.059 0.006 0.000 1.976 230 L HN 0.560 nan 8.230 nan 0.000 0.939 231 G N -1.690 107.021 108.800 -0.148 0.000 2.166 231 G HA2 -0.336 3.612 3.960 -0.020 0.000 0.260 231 G HA3 -0.336 3.612 3.960 -0.020 0.000 0.260 231 G C 0.471 175.137 174.900 -0.391 0.000 0.986 231 G CA 0.528 45.488 45.100 -0.234 0.000 0.683 231 G HN 0.281 nan 8.290 nan 0.000 0.527 232 L N -1.998 118.982 121.223 -0.407 0.000 2.547 232 L HA 0.590 4.917 4.340 -0.020 0.000 0.218 232 L C 0.621 176.976 176.870 -0.858 0.000 1.048 232 L CA 0.589 54.976 54.840 -0.754 0.000 0.859 232 L CB -0.117 41.456 42.059 -0.810 0.000 1.128 232 L HN 0.173 nan 8.230 nan 0.000 0.483 233 F N 0.167 120.031 119.950 -0.143 0.000 2.546 233 F HA 0.454 4.969 4.527 -0.021 0.000 0.320 233 F C -1.464 174.290 175.800 -0.078 0.000 1.076 233 F CA -1.821 56.122 58.000 -0.094 0.000 0.928 233 F CB 1.113 40.073 39.000 -0.066 0.000 1.189 233 F HN -0.213 nan 8.300 nan 0.000 0.465 234 P HA 0.028 nan 4.420 nan 0.000 0.236 234 P C -0.882 176.450 177.300 0.053 0.000 1.177 234 P CA 0.973 64.103 63.100 0.049 0.000 0.773 234 P CB 0.179 31.899 31.700 0.034 0.000 0.878 235 D N -2.501 117.949 120.400 0.085 0.000 2.713 235 D HA 0.399 5.027 4.640 -0.020 0.000 0.306 235 D C -0.481 175.829 176.300 0.016 0.000 1.299 235 D CA -0.858 53.163 54.000 0.036 0.000 0.823 235 D CB -0.129 40.681 40.800 0.016 0.000 1.353 235 D HN -0.200 nan 8.370 nan 0.000 0.447 236 A N -0.258 122.549 122.820 -0.022 0.000 2.423 236 A HA 0.245 4.552 4.320 -0.020 0.000 0.246 236 A C 0.303 177.827 177.584 -0.100 0.000 1.278 236 A CA -0.372 51.627 52.037 -0.062 0.000 0.903 236 A CB -0.843 18.137 19.000 -0.034 0.000 0.997 236 A HN 0.397 nan 8.150 nan 0.000 0.510 237 N N 0.000 118.646 118.700 -0.089 0.000 1.763 237 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 237 N CA 0.000 52.998 53.050 -0.088 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667