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 2ef6_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNXX XETNALHFMF 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 D N 1.127 121.521 120.400 -0.009 0.000 2.378 2 D HA 0.458 5.185 4.640 0.145 0.000 0.238 2 D C 0.072 176.379 176.300 0.012 0.000 1.180 2 D CA 0.929 54.919 54.000 -0.016 0.000 0.895 2 D CB 0.588 41.344 40.800 -0.072 0.000 1.192 2 D HN 0.407 nan 8.370 nan 0.000 0.438 3 T N 1.849 116.422 114.554 0.031 0.000 2.799 3 T HA 0.477 4.914 4.350 0.145 0.000 0.286 3 T C -0.040 174.688 174.700 0.047 0.000 0.973 3 T CA -0.553 61.587 62.100 0.067 0.000 1.035 3 T CB 0.626 69.548 68.868 0.090 0.000 0.932 3 T HN 0.099 nan 8.240 nan 0.000 0.469 4 I N 3.548 124.163 120.570 0.076 0.000 2.499 4 I HA 0.383 4.640 4.170 0.145 0.000 0.288 4 I C -0.512 175.694 176.117 0.149 0.000 1.048 4 I CA -0.843 60.471 61.300 0.023 0.000 1.062 4 I CB 1.921 39.727 38.000 -0.324 0.000 1.238 4 I HN 0.313 nan 8.210 nan 0.000 0.426 5 V N 5.397 125.380 119.914 0.115 0.000 2.384 5 V HA 0.824 5.031 4.120 0.145 0.000 0.287 5 V C 0.234 176.410 176.094 0.137 0.000 1.020 5 V CA -0.367 62.023 62.300 0.151 0.000 0.850 5 V CB 1.544 33.444 31.823 0.127 0.000 0.987 5 V HN 0.903 nan 8.190 nan 0.000 0.436 6 A N 4.524 127.462 122.820 0.196 0.000 2.498 6 A HA 0.892 5.299 4.320 0.145 0.000 0.298 6 A C -1.186 176.543 177.584 0.242 0.000 1.075 6 A CA -0.596 51.552 52.037 0.185 0.000 0.714 6 A CB 2.149 21.234 19.000 0.141 0.000 1.299 6 A HN 0.554 nan 8.150 nan 0.000 0.407 7 V N 2.383 122.475 119.914 0.295 0.000 2.347 7 V HA 0.380 4.587 4.120 0.145 0.000 0.280 7 V C -0.063 176.144 176.094 0.188 0.000 1.021 7 V CA -0.314 62.145 62.300 0.266 0.000 0.847 7 V CB 1.041 33.066 31.823 0.337 0.000 0.990 7 V HN 0.978 nan 8.190 nan 0.000 0.444 8 E N 5.428 125.692 120.200 0.106 0.000 2.191 8 E HA 0.632 5.069 4.350 0.145 0.000 0.278 8 E C -1.473 175.081 176.600 -0.078 0.000 0.972 8 E CA -0.986 55.436 56.400 0.037 0.000 0.804 8 E CB 1.847 31.581 29.700 0.057 0.000 1.110 8 E HN 0.332 nan 8.360 nan 0.000 0.394 9 L N 3.295 124.431 121.223 -0.144 0.000 2.321 9 L HA 0.260 4.687 4.340 0.145 0.000 0.272 9 L C -0.679 176.174 176.870 -0.028 0.000 1.050 9 L CA -0.329 54.317 54.840 -0.323 0.000 0.893 9 L CB 0.602 42.296 42.059 -0.608 0.000 1.272 9 L HN 0.620 nan 8.230 nan 0.000 0.435 10 D N 0.849 121.214 120.400 -0.058 0.000 2.373 10 D HA 0.220 4.947 4.640 0.145 0.000 0.227 10 D C 1.098 177.447 176.300 0.081 0.000 1.091 10 D CA -0.096 53.855 54.000 -0.083 0.000 0.840 10 D CB 1.438 41.986 40.800 -0.420 0.000 1.060 10 D HN 0.566 nan 8.370 nan 0.000 0.502 11 T N 1.029 115.709 114.554 0.210 0.000 3.051 11 T HA 0.048 4.485 4.350 0.145 0.000 0.255 11 T C 0.644 175.473 174.700 0.216 0.000 1.085 11 T CA 0.192 62.428 62.100 0.227 0.000 1.109 11 T CB -0.123 68.877 68.868 0.219 0.000 0.921 11 T HN 0.386 nan 8.240 nan 0.000 0.488 12 Y N 2.779 123.151 120.300 0.121 0.000 2.328 12 Y HA 0.497 5.133 4.550 0.145 0.000 0.333 12 Y C -3.104 172.890 175.900 0.156 0.000 0.958 12 Y CA -3.032 55.145 58.100 0.128 0.000 1.167 12 Y CB 1.965 40.505 38.460 0.133 0.000 1.151 12 Y HN -0.058 nan 8.280 nan 0.000 0.470 13 P HA 0.208 nan 4.420 nan 0.000 0.281 13 P C -1.407 175.728 177.300 -0.276 0.000 1.286 13 P CA -0.084 62.875 63.100 -0.234 0.000 0.772 13 P CB 0.420 31.963 31.700 -0.261 0.000 0.862 14 N N 1.172 119.872 118.700 0.000 0.000 3.105 14 N HA 0.072 4.899 4.740 0.145 0.000 0.256 14 N C 1.180 176.691 175.510 0.002 0.000 1.174 14 N CA -0.211 52.889 53.050 0.084 0.000 1.030 14 N CB 0.125 38.719 38.487 0.179 0.000 1.305 14 N HN 0.349 nan 8.380 nan 0.000 0.509 15 T N -2.780 111.747 114.554 -0.046 0.000 2.962 15 T HA -0.119 4.318 4.350 0.145 0.000 0.270 15 T C 1.018 175.695 174.700 -0.039 0.000 1.088 15 T CA 0.909 62.967 62.100 -0.071 0.000 1.127 15 T CB 0.060 68.876 68.868 -0.086 0.000 0.883 15 T HN 0.199 nan 8.240 nan 0.000 0.493 16 D N 1.781 122.177 120.400 -0.007 0.000 2.348 16 D HA 0.070 4.797 4.640 0.145 0.000 0.216 16 D C 1.399 177.692 176.300 -0.010 0.000 0.970 16 D CA 0.674 54.672 54.000 -0.004 0.000 0.889 16 D CB -0.015 40.793 40.800 0.013 0.000 0.912 16 D HN 0.745 nan 8.370 nan 0.000 0.524 17 I N -4.391 116.172 120.570 -0.011 0.000 3.569 17 I HA 0.482 4.739 4.170 0.145 0.000 0.334 17 I C 1.003 177.093 176.117 -0.046 0.000 1.570 17 I CA -0.429 60.858 61.300 -0.023 0.000 1.082 17 I CB 0.725 38.719 38.000 -0.009 0.000 1.323 17 I HN -0.105 nan 8.210 nan 0.000 0.489 18 G N 0.429 109.191 108.800 -0.064 0.000 2.159 18 G HA2 -0.258 3.789 3.960 0.145 0.000 0.256 18 G HA3 -0.258 3.789 3.960 0.145 0.000 0.256 18 G C -0.161 174.654 174.900 -0.141 0.000 0.977 18 G CA 0.200 45.244 45.100 -0.094 0.000 0.652 18 G HN 0.512 nan 8.290 nan 0.000 0.531 19 D N 1.892 122.209 120.400 -0.138 0.000 2.443 19 D HA 0.396 5.123 4.640 0.145 0.000 0.239 19 D C -1.191 174.883 176.300 -0.377 0.000 1.136 19 D CA -0.664 53.180 54.000 -0.261 0.000 0.879 19 D CB 0.959 41.693 40.800 -0.111 0.000 1.195 19 D HN 0.238 nan 8.370 nan 0.000 0.443 20 P HA 0.049 nan 4.420 nan 0.000 0.274 20 P C 0.275 177.171 177.300 -0.674 0.000 1.260 20 P CA -0.422 62.251 63.100 -0.713 0.000 0.793 20 P CB 0.587 31.601 31.700 -1.143 0.000 1.048 21 N N -0.266 118.065 118.700 -0.615 0.000 2.410 21 N HA 0.055 4.882 4.740 0.145 0.000 0.231 21 N C -0.832 174.560 175.510 -0.197 0.000 1.172 21 N CA 0.007 52.866 53.050 -0.318 0.000 0.849 21 N CB -0.850 37.544 38.487 -0.155 0.000 1.116 21 N HN 0.341 nan 8.380 nan 0.000 0.485 22 Y N -2.962 117.338 120.300 0.000 0.000 2.597 22 Y HA 0.647 5.284 4.550 0.145 0.000 0.340 22 Y C -2.909 173.109 175.900 0.197 0.000 1.097 22 Y CA -3.341 54.789 58.100 0.050 0.000 1.037 22 Y CB -0.054 38.437 38.460 0.052 0.000 1.305 22 Y HN -0.153 nan 8.280 nan 0.000 0.463 23 P HA 0.138 nan 4.420 nan 0.000 0.266 23 P C -0.873 176.810 177.300 0.638 0.000 1.195 23 P CA 0.782 64.109 63.100 0.378 0.000 0.768 23 P CB 0.222 31.994 31.700 0.120 0.000 0.838 24 H N 1.378 120.760 119.070 0.520 0.000 3.046 24 H HA 0.461 5.104 4.556 0.145 0.000 0.361 24 H C -0.653 174.886 175.328 0.352 0.000 1.235 24 H CA -1.207 55.131 56.048 0.483 0.000 1.146 24 H CB 0.618 30.607 29.762 0.377 0.000 1.859 24 H HN 0.300 nan 8.280 nan 0.000 0.548 25 I N -0.098 120.587 120.570 0.192 0.000 2.440 25 I HA 0.791 5.048 4.170 0.145 0.000 0.294 25 I C 0.001 176.199 176.117 0.136 0.000 0.995 25 I CA -0.570 60.714 61.300 -0.026 0.000 1.306 25 I CB 1.632 39.528 38.000 -0.173 0.000 1.407 25 I HN 0.706 nan 8.210 nan 0.000 0.501 26 G N 5.850 114.714 108.800 0.106 0.000 2.620 26 G HA2 0.669 4.716 3.960 0.145 0.000 0.301 26 G HA3 0.669 4.716 3.960 0.145 0.000 0.301 26 G C -1.255 173.716 174.900 0.117 0.000 1.347 26 G CA -0.819 44.375 45.100 0.156 0.000 0.971 26 G HN 0.646 nan 8.290 nan 0.000 0.488 27 I N 1.699 122.326 120.570 0.094 0.000 2.321 27 I HA 0.251 4.508 4.170 0.145 0.000 0.291 27 I C -0.926 175.231 176.117 0.068 0.000 0.998 27 I CA -0.641 60.728 61.300 0.115 0.000 1.227 27 I CB 1.662 39.756 38.000 0.156 0.000 1.368 27 I HN 0.215 nan 8.210 nan 0.000 0.466 28 D N 7.981 128.462 120.400 0.136 0.000 2.303 28 D HA 0.433 5.160 4.640 0.145 0.000 0.236 28 D C -0.386 176.028 176.300 0.190 0.000 1.068 28 D CA -0.155 53.924 54.000 0.131 0.000 0.830 28 D CB 2.158 43.098 40.800 0.232 0.000 1.109 28 D HN 0.153 nan 8.370 nan 0.000 0.496 29 I N 2.325 122.975 120.570 0.134 0.000 2.437 29 I HA 0.142 4.399 4.170 0.145 0.000 0.279 29 I C 0.775 176.980 176.117 0.147 0.000 1.028 29 I CA -0.501 60.906 61.300 0.179 0.000 1.142 29 I CB 0.894 39.019 38.000 0.207 0.000 1.266 29 I HN 0.434 nan 8.210 nan 0.000 0.461 30 K N 1.671 122.222 120.400 0.252 0.000 3.193 30 K HA -0.199 4.209 4.320 0.145 0.000 0.294 30 K C 0.235 176.866 176.600 0.052 0.000 1.185 30 K CA 0.944 57.390 56.287 0.265 0.000 0.866 30 K CB -0.799 31.797 32.500 0.160 0.000 1.227 30 K HN 0.622 nan 8.250 nan 0.000 0.467 31 S N -0.635 114.883 115.700 -0.303 0.000 2.533 31 S HA 0.307 4.864 4.470 0.145 0.000 0.271 31 S C 0.395 174.240 174.600 -1.257 0.000 1.143 31 S CA -0.398 57.326 58.200 -0.793 0.000 0.891 31 S CB 2.301 65.298 63.200 -0.339 0.000 1.105 31 S HN 0.057 nan 8.310 nan 0.000 0.468 32 V N 4.212 123.204 119.914 -1.538 0.000 2.867 32 V HA 0.082 4.289 4.120 0.145 0.000 0.260 32 V C 0.881 176.821 176.094 -0.257 0.000 1.099 32 V CA 1.485 63.381 62.300 -0.674 0.000 1.122 32 V CB -0.545 31.113 31.823 -0.276 0.000 0.708 32 V HN 0.683 nan 8.190 nan 0.000 0.490 33 R N 1.269 121.610 120.500 -0.265 0.000 2.220 33 R HA 0.287 4.714 4.340 0.145 0.000 0.340 33 R C 0.346 176.571 176.300 -0.126 0.000 1.076 33 R CA -0.078 55.935 56.100 -0.144 0.000 0.920 33 R CB 0.711 30.928 30.300 -0.138 0.000 1.062 33 R HN 0.314 nan 8.270 nan 0.000 0.469 34 S N 2.979 118.639 115.700 -0.067 0.000 2.560 34 S HA -0.002 4.555 4.470 0.145 0.000 0.284 34 S C 1.193 175.709 174.600 -0.140 0.000 1.327 34 S CA -0.396 57.768 58.200 -0.060 0.000 1.055 34 S CB 0.789 64.004 63.200 0.025 0.000 0.868 34 S HN 0.425 nan 8.310 nan 0.000 0.506 35 K N 1.346 121.600 120.400 -0.243 0.000 2.147 35 K HA 0.077 4.484 4.320 0.145 0.000 0.205 35 K C 0.387 176.739 176.600 -0.413 0.000 1.049 35 K CA 1.303 57.310 56.287 -0.468 0.000 0.936 35 K CB -0.125 31.728 32.500 -1.078 0.000 0.722 35 K HN 0.347 nan 8.250 nan 0.000 0.446 36 K N -0.030 120.208 120.400 -0.271 0.000 2.525 36 K HA 0.253 4.660 4.320 0.145 0.000 0.254 36 K C -1.280 175.324 176.600 0.007 0.000 0.934 36 K CA -0.362 55.860 56.287 -0.108 0.000 0.802 36 K CB 1.937 34.401 32.500 -0.060 0.000 1.295 36 K HN 0.085 nan 8.250 nan 0.000 0.433 37 T N -0.594 113.995 114.554 0.059 0.000 2.901 37 T HA 0.930 5.367 4.350 0.145 0.000 0.293 37 T C -1.049 173.758 174.700 0.178 0.000 1.084 37 T CA -0.993 61.196 62.100 0.149 0.000 1.008 37 T CB 1.882 70.828 68.868 0.130 0.000 1.170 37 T HN 0.507 nan 8.240 nan 0.000 0.509 38 A N 1.327 124.290 122.820 0.239 0.000 2.449 38 A HA 0.735 5.142 4.320 0.145 0.000 0.302 38 A C -0.280 177.494 177.584 0.316 0.000 1.048 38 A CA -1.055 51.112 52.037 0.217 0.000 0.708 38 A CB 1.433 20.521 19.000 0.146 0.000 1.274 38 A HN 1.069 nan 8.150 nan 0.000 0.410 39 K N 1.129 121.628 120.400 0.166 0.000 2.484 39 K HA 0.153 4.561 4.320 0.145 0.000 0.280 39 K C -1.051 175.679 176.600 0.216 0.000 1.013 39 K CA 0.337 56.605 56.287 -0.031 0.000 1.029 39 K CB 0.360 32.451 32.500 -0.682 0.000 0.902 39 K HN 0.646 nan 8.250 nan 0.000 0.481 40 W N 5.385 126.745 121.300 0.100 0.000 2.683 40 W HA 0.258 5.006 4.660 0.147 0.000 0.329 40 W C -1.249 175.342 176.519 0.119 0.000 1.037 40 W CA -1.227 56.192 57.345 0.123 0.000 1.232 40 W CB 0.791 30.343 29.460 0.154 0.000 1.390 40 W HN 0.635 nan 8.180 nan 0.000 0.465 41 N N 7.256 125.924 118.700 -0.053 0.000 2.719 41 N HA 0.057 4.884 4.740 0.145 0.000 0.243 41 N C 0.150 175.280 175.510 -0.634 0.000 1.104 41 N CA -0.318 52.565 53.050 -0.278 0.000 0.981 41 N CB 0.266 38.693 38.487 -0.099 0.000 1.290 41 N HN 0.408 nan 8.380 nan 0.000 0.513 42 M N 2.922 121.865 119.600 -1.096 0.000 2.327 42 M HA -0.038 4.529 4.480 0.145 0.000 0.353 42 M C -0.564 175.420 176.300 -0.527 0.000 1.539 42 M CA 0.852 55.520 55.300 -1.052 0.000 1.039 42 M CB 0.204 32.184 32.600 -1.032 0.000 1.967 42 M HN 0.497 nan 8.290 nan 0.000 0.459 43 Q N 4.537 123.941 119.800 -0.661 0.000 2.398 43 Q HA 0.233 4.660 4.340 0.145 0.000 0.251 43 Q C -0.167 175.602 176.000 -0.386 0.000 0.999 43 Q CA -0.336 55.056 55.803 -0.685 0.000 0.874 43 Q CB 0.721 28.777 28.738 -1.137 0.000 1.215 43 Q HN 0.597 nan 8.270 nan 0.000 0.470 44 N N 1.243 119.815 118.700 -0.214 0.000 2.454 44 N HA -0.023 4.804 4.740 0.145 0.000 0.260 44 N C 0.777 176.256 175.510 -0.052 0.000 1.218 44 N CA 1.272 54.270 53.050 -0.086 0.000 0.904 44 N CB 0.524 38.970 38.487 -0.068 0.000 1.065 44 N HN 0.923 nan 8.380 nan 0.000 0.462 45 G N 2.192 111.004 108.800 0.021 0.000 2.184 45 G HA2 -0.238 3.809 3.960 0.145 0.000 0.264 45 G HA3 -0.238 3.809 3.960 0.145 0.000 0.264 45 G C -0.111 174.810 174.900 0.035 0.000 0.975 45 G CA 0.316 45.437 45.100 0.035 0.000 0.642 45 G HN 0.559 nan 8.290 nan 0.000 0.536 46 K N 0.165 120.577 120.400 0.019 0.000 2.098 46 K HA 0.623 5.030 4.320 0.145 0.000 0.258 46 K C 0.396 177.112 176.600 0.192 0.000 0.973 46 K CA -0.845 55.478 56.287 0.059 0.000 0.898 46 K CB 1.873 34.329 32.500 -0.074 0.000 1.057 46 K HN 0.082 nan 8.250 nan 0.000 0.447 47 V N 2.042 122.033 119.914 0.129 0.000 2.427 47 V HA 0.227 4.434 4.120 0.145 0.000 0.268 47 V C 0.863 176.850 176.094 -0.178 0.000 1.046 47 V CA -0.268 62.017 62.300 -0.024 0.000 0.970 47 V CB 0.625 32.438 31.823 -0.017 0.000 1.001 47 V HN 0.815 nan 8.190 nan 0.000 0.476 48 G N 3.577 111.872 108.800 -0.842 0.000 2.437 48 G HA2 0.615 4.662 3.960 0.145 0.000 0.319 48 G HA3 0.615 4.662 3.960 0.145 0.000 0.319 48 G C -0.464 173.799 174.900 -1.061 0.000 1.158 48 G CA -0.378 43.864 45.100 -1.431 0.000 0.899 48 G HN 0.571 nan 8.290 nan 0.000 0.502 49 T N 0.190 114.402 114.554 -0.571 0.000 2.824 49 T HA 0.639 5.076 4.350 0.145 0.000 0.282 49 T C -0.117 174.385 174.700 -0.331 0.000 0.993 49 T CA -0.136 61.743 62.100 -0.368 0.000 0.967 49 T CB 1.649 70.339 68.868 -0.297 0.000 0.960 49 T HN 0.867 nan 8.240 nan 0.000 0.441 50 A N 3.188 125.686 122.820 -0.538 0.000 2.318 50 A HA 0.744 5.151 4.320 0.145 0.000 0.324 50 A C -0.995 176.188 177.584 -0.669 0.000 1.170 50 A CA -0.655 51.001 52.037 -0.635 0.000 0.810 50 A CB 0.341 18.681 19.000 -1.100 0.000 1.198 50 A HN 0.964 nan 8.150 nan 0.000 0.484 51 H N 0.571 119.524 119.070 -0.195 0.000 2.538 51 H HA 0.664 5.307 4.556 0.144 0.000 0.353 51 H C -1.145 174.142 175.328 -0.068 0.000 1.109 51 H CA -0.313 55.669 56.048 -0.111 0.000 1.192 51 H CB 1.687 31.402 29.762 -0.079 0.000 1.555 51 H HN 0.523 nan 8.280 nan 0.000 0.518 52 I N 3.635 124.251 120.570 0.077 0.000 2.466 52 I HA 0.336 4.593 4.170 0.145 0.000 0.289 52 I C -0.892 175.272 176.117 0.079 0.000 1.026 52 I CA -0.144 61.216 61.300 0.100 0.000 1.078 52 I CB 1.502 39.582 38.000 0.134 0.000 1.249 52 I HN 0.429 nan 8.210 nan 0.000 0.429 53 I N 6.376 126.977 120.570 0.051 0.000 2.498 53 I HA 0.463 4.720 4.170 0.145 0.000 0.290 53 I C -1.379 174.673 176.117 -0.109 0.000 1.032 53 I CA -0.773 60.491 61.300 -0.061 0.000 1.073 53 I CB 1.907 39.867 38.000 -0.067 0.000 1.251 53 I HN 0.431 nan 8.210 nan 0.000 0.426 54 Y N 5.956 125.903 120.300 -0.587 0.000 2.504 54 Y HA 0.574 5.209 4.550 0.141 0.000 0.344 54 Y C -1.243 174.370 175.900 -0.479 0.000 1.023 54 Y CA -0.978 56.758 58.100 -0.607 0.000 1.020 54 Y CB 1.727 39.504 38.460 -1.139 0.000 1.282 54 Y HN 0.753 nan 8.280 nan 0.000 0.454 55 N N -0.035 118.096 118.700 -0.948 0.000 2.321 55 N HA 0.349 5.176 4.740 0.145 0.000 0.290 55 N C -0.503 174.451 175.510 -0.927 0.000 1.212 55 N CA -0.337 52.290 53.050 -0.704 0.000 0.767 55 N CB 1.801 40.064 38.487 -0.372 0.000 1.494 55 N HN 0.374 nan 8.380 nan 0.000 0.479 56 S N -0.668 114.769 115.700 -0.438 0.000 2.607 56 S HA 0.013 4.570 4.470 0.145 0.000 0.224 56 S C 0.970 175.448 174.600 -0.204 0.000 0.969 56 S CA 0.151 58.201 58.200 -0.251 0.000 0.927 56 S CB -0.587 62.604 63.200 -0.016 0.000 0.772 56 S HN 0.384 nan 8.310 nan 0.000 0.533 57 V N 1.844 121.620 119.914 -0.230 0.000 2.326 57 V HA 0.160 4.367 4.120 0.145 0.000 0.237 57 V C 2.871 178.863 176.094 -0.169 0.000 1.044 57 V CA 1.638 63.842 62.300 -0.160 0.000 1.035 57 V CB -1.533 30.209 31.823 -0.135 0.000 0.675 57 V HN 0.571 nan 8.190 nan 0.000 0.470 58 G N -1.019 107.657 108.800 -0.207 0.000 2.443 58 G HA2 -0.195 3.852 3.960 0.145 0.000 0.219 58 G HA3 -0.195 3.852 3.960 0.145 0.000 0.219 58 G C 0.894 175.676 174.900 -0.197 0.000 1.131 58 G CA 0.692 45.683 45.100 -0.181 0.000 0.775 58 G HN 0.570 nan 8.290 nan 0.000 0.547 59 K N -0.887 119.319 120.400 -0.323 0.000 3.035 59 K HA -0.223 4.185 4.320 0.145 0.000 0.262 59 K C 0.359 176.919 176.600 -0.065 0.000 1.024 59 K CA 0.608 56.735 56.287 -0.266 0.000 0.748 59 K CB -0.895 31.569 32.500 -0.061 0.000 1.247 59 K HN 0.496 nan 8.250 nan 0.000 0.482 60 R N 1.526 121.935 120.500 -0.152 0.000 2.288 60 R HA 0.262 4.689 4.340 0.145 0.000 0.326 60 R C -0.832 175.560 176.300 0.153 0.000 0.959 60 R CA -0.801 55.307 56.100 0.014 0.000 0.834 60 R CB 0.704 30.983 30.300 -0.035 0.000 1.157 60 R HN 0.107 nan 8.270 nan 0.000 0.470 61 L N 3.683 125.108 121.223 0.336 0.000 2.315 61 L HA 0.336 4.763 4.340 0.145 0.000 0.283 61 L C -1.086 175.919 176.870 0.224 0.000 1.089 61 L CA 0.679 55.734 54.840 0.358 0.000 0.833 61 L CB 1.304 43.569 42.059 0.343 0.000 1.170 61 L HN 0.563 nan 8.230 nan 0.000 0.442 62 S N 3.619 119.415 115.700 0.160 0.000 2.536 62 S HA 0.958 5.515 4.470 0.145 0.000 0.298 62 S C -0.772 173.896 174.600 0.114 0.000 1.083 62 S CA -0.402 57.867 58.200 0.114 0.000 0.995 62 S CB 1.845 65.078 63.200 0.055 0.000 1.058 62 S HN 0.910 nan 8.310 nan 0.000 0.488 63 A N 1.721 124.598 122.820 0.094 0.000 2.455 63 A HA 0.792 5.199 4.320 0.145 0.000 0.300 63 A C -1.109 176.494 177.584 0.032 0.000 1.040 63 A CA -0.715 51.364 52.037 0.071 0.000 0.697 63 A CB 1.093 20.142 19.000 0.083 0.000 1.265 63 A HN 0.698 nan 8.150 nan 0.000 0.407 64 V N 0.364 120.293 119.914 0.025 0.000 2.715 64 V HA 0.805 5.012 4.120 0.145 0.000 0.310 64 V C -0.382 175.680 176.094 -0.055 0.000 1.054 64 V CA -0.844 61.463 62.300 0.012 0.000 0.928 64 V CB 1.536 33.401 31.823 0.072 0.000 1.007 64 V HN 0.692 nan 8.190 nan 0.000 0.437 65 V N 2.893 122.742 119.914 -0.108 0.000 2.483 65 V HA 0.763 4.970 4.120 0.145 0.000 0.297 65 V C 0.018 176.094 176.094 -0.029 0.000 1.027 65 V CA -0.132 62.060 62.300 -0.180 0.000 0.855 65 V CB 1.682 33.202 31.823 -0.506 0.000 0.995 65 V HN 1.166 nan 8.190 nan 0.000 0.424 66 S N 3.925 119.583 115.700 -0.071 0.000 2.599 66 S HA 0.876 5.433 4.470 0.145 0.000 0.287 66 S C -1.463 173.019 174.600 -0.197 0.000 1.105 66 S CA -0.775 57.423 58.200 -0.004 0.000 0.899 66 S CB 2.024 65.260 63.200 0.060 0.000 1.100 66 S HN 0.409 nan 8.310 nan 0.000 0.482 67 Y N 0.183 120.548 120.300 0.108 0.000 2.570 67 Y HA 0.495 5.132 4.550 0.146 0.000 0.345 67 Y C -1.998 173.924 175.900 0.038 0.000 1.014 67 Y CA -2.151 55.982 58.100 0.055 0.000 1.063 67 Y CB 1.840 40.343 38.460 0.071 0.000 1.272 67 Y HN 0.439 nan 8.280 nan 0.000 0.477 68 P HA -0.138 nan 4.420 nan 0.000 0.222 68 P C 0.862 178.219 177.300 0.096 0.000 1.147 68 P CA 1.471 64.636 63.100 0.108 0.000 0.790 68 P CB 0.224 31.973 31.700 0.082 0.000 0.780 69 N N -0.439 118.326 118.700 0.108 0.000 2.381 69 N HA -0.070 4.757 4.740 0.145 0.000 0.182 69 N C 1.371 176.927 175.510 0.076 0.000 1.025 69 N CA 1.839 54.931 53.050 0.071 0.000 0.888 69 N CB -1.094 37.418 38.487 0.041 0.000 0.965 69 N HN 0.228 nan 8.380 nan 0.000 0.438 70 G N -0.721 108.146 108.800 0.110 0.000 2.229 70 G HA2 -0.241 3.806 3.960 0.145 0.000 0.189 70 G HA3 -0.241 3.806 3.960 0.145 0.000 0.189 70 G C -0.584 174.383 174.900 0.112 0.000 1.000 70 G CA -0.023 45.133 45.100 0.094 0.000 0.663 70 G HN 0.644 nan 8.290 nan 0.000 0.493 71 D N 1.558 122.046 120.400 0.146 0.000 2.458 71 D HA 0.503 5.230 4.640 0.145 0.000 0.243 71 D C 0.670 177.108 176.300 0.229 0.000 1.146 71 D CA 1.193 55.295 54.000 0.171 0.000 0.877 71 D CB 0.528 41.434 40.800 0.177 0.000 1.176 71 D HN 0.588 nan 8.370 nan 0.000 0.461 72 S N 1.815 117.627 115.700 0.187 0.000 2.564 72 S HA 0.815 5.372 4.470 0.145 0.000 0.274 72 S C -0.997 173.713 174.600 0.183 0.000 1.124 72 S CA -1.092 57.219 58.200 0.186 0.000 0.869 72 S CB 1.857 65.125 63.200 0.113 0.000 1.105 72 S HN 0.583 nan 8.310 nan 0.000 0.472 73 A N 1.582 124.511 122.820 0.182 0.000 2.355 73 A HA 0.884 5.291 4.320 0.145 0.000 0.317 73 A C -0.004 177.616 177.584 0.061 0.000 1.094 73 A CA -0.676 51.450 52.037 0.147 0.000 0.764 73 A CB 1.164 20.310 19.000 0.243 0.000 1.230 73 A HN 1.438 nan 8.150 nan 0.000 0.448 74 T N -1.059 113.533 114.554 0.063 0.000 2.861 74 T HA 0.693 5.130 4.350 0.145 0.000 0.287 74 T C -0.923 173.814 174.700 0.062 0.000 1.003 74 T CA -0.766 61.362 62.100 0.047 0.000 0.977 74 T CB 1.380 70.274 68.868 0.043 0.000 0.996 74 T HN 1.387 nan 8.240 nan 0.000 0.448 75 V N 1.725 121.678 119.914 0.065 0.000 2.841 75 V HA 0.835 5.042 4.120 0.145 0.000 0.310 75 V C -1.156 175.003 176.094 0.108 0.000 1.090 75 V CA -0.285 62.068 62.300 0.090 0.000 0.930 75 V CB 2.415 34.295 31.823 0.096 0.000 1.014 75 V HN 1.227 nan 8.190 nan 0.000 0.425 76 S N 4.775 120.554 115.700 0.131 0.000 2.536 76 S HA 0.686 5.243 4.470 0.145 0.000 0.271 76 S C -2.053 172.699 174.600 0.254 0.000 1.134 76 S CA -0.416 57.883 58.200 0.164 0.000 0.897 76 S CB 1.768 65.036 63.200 0.113 0.000 1.094 76 S HN 0.792 nan 8.310 nan 0.000 0.473 77 Y N 2.014 122.372 120.300 0.096 0.000 2.332 77 Y HA 0.335 4.972 4.550 0.145 0.000 0.325 77 Y C -1.402 174.565 175.900 0.112 0.000 1.054 77 Y CA -1.424 56.732 58.100 0.094 0.000 1.119 77 Y CB 0.805 39.325 38.460 0.100 0.000 1.168 77 Y HN 0.564 nan 8.280 nan 0.000 0.439 78 D N 4.971 125.271 120.400 -0.166 0.000 2.434 78 D HA 0.321 5.048 4.640 0.145 0.000 0.252 78 D C -0.671 175.291 176.300 -0.563 0.000 1.185 78 D CA 0.839 54.688 54.000 -0.252 0.000 0.886 78 D CB 1.433 42.136 40.800 -0.161 0.000 1.148 78 D HN 0.331 nan 8.370 nan 0.000 0.483 79 V N 2.348 122.119 119.914 -0.238 0.000 2.924 79 V HA 0.131 4.338 4.120 0.145 0.000 0.300 79 V C -1.689 174.442 176.094 0.061 0.000 1.227 79 V CA -0.906 61.284 62.300 -0.182 0.000 0.954 79 V CB 2.601 34.343 31.823 -0.135 0.000 1.055 79 V HN 0.366 nan 8.190 nan 0.000 0.429 80 D N 5.822 126.239 120.400 0.028 0.000 2.468 80 D HA 0.221 4.948 4.640 0.145 0.000 0.218 80 D C 0.948 177.271 176.300 0.038 0.000 1.155 80 D CA -0.351 53.691 54.000 0.069 0.000 0.924 80 D CB 1.286 42.083 40.800 -0.005 0.000 1.029 80 D HN 0.378 nan 8.370 nan 0.000 0.515 81 L N 3.015 124.279 121.223 0.068 0.000 2.349 81 L HA -0.112 4.315 4.340 0.145 0.000 0.220 81 L C 1.501 178.361 176.870 -0.018 0.000 1.130 81 L CA 1.148 55.992 54.840 0.006 0.000 0.791 81 L CB -0.713 41.260 42.059 -0.143 0.000 0.918 81 L HN 0.355 nan 8.230 nan 0.000 0.444 82 D N -0.591 119.689 120.400 -0.200 0.000 2.263 82 D HA -0.119 4.608 4.640 0.145 0.000 0.208 82 D C 1.586 177.556 176.300 -0.549 0.000 0.971 82 D CA 0.757 54.291 54.000 -0.776 0.000 0.867 82 D CB 0.005 40.394 40.800 -0.686 0.000 0.929 82 D HN 0.310 nan 8.370 nan 0.000 0.492 83 N N -0.724 117.848 118.700 -0.212 0.000 2.236 83 N HA 0.037 4.864 4.740 0.145 0.000 0.196 83 N C 1.300 176.817 175.510 0.011 0.000 1.114 83 N CA 0.085 53.077 53.050 -0.097 0.000 0.859 83 N CB 1.217 39.664 38.487 -0.066 0.000 0.982 83 N HN 0.088 nan 8.380 nan 0.000 0.493 84 V N 0.168 120.113 119.914 0.053 0.000 2.743 84 V HA 0.241 4.448 4.120 0.145 0.000 0.237 84 V C 0.935 177.133 176.094 0.173 0.000 1.113 84 V CA 0.391 62.756 62.300 0.108 0.000 1.141 84 V CB 0.418 32.304 31.823 0.105 0.000 0.873 84 V HN 0.044 nan 8.190 nan 0.000 0.486 85 L N 2.536 123.910 121.223 0.252 0.000 2.357 85 L HA 0.388 4.815 4.340 0.145 0.000 0.273 85 L C -2.188 174.973 176.870 0.486 0.000 1.080 85 L CA -1.720 53.309 54.840 0.315 0.000 0.803 85 L CB 1.406 43.645 42.059 0.299 0.000 1.174 85 L HN 0.143 nan 8.230 nan 0.000 0.443 86 P HA -0.005 nan 4.420 nan 0.000 0.272 86 P C 0.140 177.398 177.300 -0.070 0.000 1.240 86 P CA -0.234 62.992 63.100 0.210 0.000 0.791 86 P CB 0.800 32.567 31.700 0.112 0.000 0.978 87 E N 0.468 120.359 120.200 -0.515 0.000 2.085 87 E HA -0.150 4.287 4.350 0.145 0.000 0.194 87 E C -0.331 175.857 176.600 -0.687 0.000 0.994 87 E CA 1.046 56.648 56.400 -1.330 0.000 0.801 87 E CB 0.020 29.020 29.700 -1.167 0.000 0.743 87 E HN 0.422 nan 8.360 nan 0.000 0.453 88 W N 0.245 121.357 121.300 -0.314 0.000 2.573 88 W HA 0.398 5.101 4.660 0.073 0.000 0.326 88 W C -0.521 175.922 176.519 -0.128 0.000 1.049 88 W CA -0.818 56.406 57.345 -0.203 0.000 1.220 88 W CB 1.659 30.978 29.460 -0.236 0.000 1.373 88 W HN -0.159 nan 8.180 nan 0.000 0.507 89 V N 0.272 120.280 119.914 0.157 0.000 3.182 89 V HA 0.683 4.890 4.120 0.145 0.000 0.308 89 V C -0.760 175.358 176.094 0.039 0.000 1.240 89 V CA -1.786 60.549 62.300 0.057 0.000 1.063 89 V CB 2.115 33.928 31.823 -0.018 0.000 1.076 89 V HN 0.570 nan 8.190 nan 0.000 0.446 90 R N 0.340 120.815 120.500 -0.042 0.000 2.732 90 R HA 0.837 5.264 4.340 0.145 0.000 0.278 90 R C -0.934 175.215 176.300 -0.252 0.000 0.976 90 R CA -0.556 55.488 56.100 -0.093 0.000 0.963 90 R CB 2.195 32.442 30.300 -0.088 0.000 1.150 90 R HN 1.011 nan 8.270 nan 0.000 0.478 91 V N -1.114 118.635 119.914 -0.276 0.000 2.667 91 V HA 0.999 5.206 4.120 0.145 0.000 0.308 91 V C 0.001 175.878 176.094 -0.363 0.000 1.048 91 V CA -0.342 61.683 62.300 -0.459 0.000 0.928 91 V CB 1.611 33.110 31.823 -0.541 0.000 1.004 91 V HN 0.917 nan 8.190 nan 0.000 0.444 92 G N 2.395 110.644 108.800 -0.917 0.000 2.619 92 G HA2 0.637 4.684 3.960 0.145 0.000 0.305 92 G HA3 0.637 4.684 3.960 0.145 0.000 0.305 92 G C -1.891 172.515 174.900 -0.822 0.000 1.330 92 G CA -1.018 43.640 45.100 -0.737 0.000 0.789 92 G HN 0.870 nan 8.290 nan 0.000 0.487 93 L N 0.426 121.316 121.223 -0.554 0.000 2.362 93 L HA 0.781 5.208 4.340 0.145 0.000 0.271 93 L C -0.209 176.606 176.870 -0.092 0.000 1.002 93 L CA -0.875 53.674 54.840 -0.485 0.000 0.818 93 L CB 2.200 43.711 42.059 -0.914 0.000 1.298 93 L HN 0.578 nan 8.230 nan 0.000 0.420 94 S N 1.333 116.956 115.700 -0.128 0.000 2.546 94 S HA 0.938 5.495 4.470 0.145 0.000 0.274 94 S C -1.289 173.201 174.600 -0.183 0.000 1.121 94 S CA -0.223 57.874 58.200 -0.172 0.000 0.887 94 S CB 2.030 65.004 63.200 -0.377 0.000 1.094 94 S HN 0.789 nan 8.310 nan 0.000 0.474 95 A N 1.823 124.549 122.820 -0.156 0.000 2.594 95 A HA 0.945 5.353 4.320 0.145 0.000 0.291 95 A C -0.683 176.849 177.584 -0.086 0.000 1.105 95 A CA -0.349 51.624 52.037 -0.106 0.000 0.694 95 A CB 1.434 20.383 19.000 -0.084 0.000 1.291 95 A HN 1.696 nan 8.150 nan 0.000 0.410 96 S N -0.694 114.976 115.700 -0.049 0.000 2.596 96 S HA 0.900 5.457 4.470 0.145 0.000 0.270 96 S C -0.582 174.009 174.600 -0.014 0.000 1.155 96 S CA 0.134 58.309 58.200 -0.041 0.000 0.827 96 S CB 1.474 64.647 63.200 -0.045 0.000 1.130 96 S HN 2.227 nan 8.310 nan 0.000 0.467 97 T N -1.795 112.743 114.554 -0.026 0.000 2.896 97 T HA 0.881 5.318 4.350 0.145 0.000 0.297 97 T C 0.376 175.039 174.700 -0.061 0.000 1.108 97 T CA -0.171 61.914 62.100 -0.026 0.000 1.004 97 T CB 1.270 70.128 68.868 -0.016 0.000 1.159 97 T HN 1.303 nan 8.240 nan 0.000 0.499 98 G N 0.320 109.061 108.800 -0.099 0.000 3.088 98 G HA2 0.381 4.428 3.960 0.145 0.000 0.197 98 G HA3 0.381 4.428 3.960 0.145 0.000 0.197 98 G C 0.662 175.438 174.900 -0.207 0.000 1.611 98 G CA -0.192 44.824 45.100 -0.141 0.000 0.771 98 G HN 0.747 nan 8.290 nan 0.000 0.789 99 L N -0.569 120.454 121.223 -0.333 0.000 2.072 99 L HA 0.265 4.692 4.340 0.145 0.000 0.205 99 L C 0.552 177.030 176.870 -0.653 0.000 1.079 99 L CA 1.068 55.596 54.840 -0.521 0.000 0.752 99 L CB -0.295 41.339 42.059 -0.708 0.000 0.906 99 L HN 0.265 nan 8.230 nan 0.000 0.436 100 Y N 1.184 121.336 120.300 -0.248 0.000 2.458 100 Y HA 0.414 5.051 4.550 0.145 0.000 0.322 100 Y C 0.295 176.130 175.900 -0.109 0.000 1.259 100 Y CA -0.862 57.130 58.100 -0.179 0.000 1.302 100 Y CB 0.711 39.036 38.460 -0.225 0.000 1.314 100 Y HN 0.011 nan 8.280 nan 0.000 0.509 101 K N 0.306 120.795 120.400 0.149 0.000 2.579 101 K HA 0.584 4.991 4.320 0.145 0.000 0.284 101 K C -1.804 174.858 176.600 0.103 0.000 0.990 101 K CA -0.887 55.449 56.287 0.081 0.000 0.880 101 K CB 3.034 35.556 32.500 0.036 0.000 1.488 101 K HN 0.843 nan 8.250 nan 0.000 0.425 102 E N -0.163 120.088 120.200 0.084 0.000 2.401 102 E HA 0.215 4.652 4.350 0.145 0.000 0.280 102 E C -1.196 175.453 176.600 0.081 0.000 1.039 102 E CA -0.846 55.611 56.400 0.095 0.000 0.814 102 E CB 1.419 31.192 29.700 0.122 0.000 1.275 102 E HN 0.680 nan 8.360 nan 0.000 0.448 103 T N 0.463 115.070 114.554 0.088 0.000 2.919 103 T HA 0.307 4.744 4.350 0.145 0.000 0.302 103 T C 0.027 174.791 174.700 0.107 0.000 1.031 103 T CA -0.678 61.471 62.100 0.081 0.000 1.127 103 T CB 0.292 69.210 68.868 0.083 0.000 0.952 103 T HN 0.436 nan 8.240 nan 0.000 0.540 104 N N 2.569 121.316 118.700 0.078 0.000 2.886 104 N HA 0.200 5.028 4.740 0.145 0.000 0.285 104 N C -0.809 174.743 175.510 0.070 0.000 1.706 104 N CA -0.334 52.767 53.050 0.086 0.000 0.904 104 N CB 1.222 39.726 38.487 0.027 0.000 1.224 104 N HN 0.640 nan 8.380 nan 0.000 0.488 105 T N 1.586 116.217 114.554 0.129 0.000 2.771 105 T HA 0.379 4.816 4.350 0.145 0.000 0.291 105 T C 0.605 175.402 174.700 0.162 0.000 0.954 105 T CA -0.224 61.937 62.100 0.102 0.000 1.045 105 T CB 1.215 70.152 68.868 0.115 0.000 0.917 105 T HN 0.078 nan 8.240 nan 0.000 0.484 106 I N 4.608 125.216 120.570 0.064 0.000 2.354 106 I HA 0.245 4.502 4.170 0.145 0.000 0.292 106 I C 0.385 176.652 176.117 0.249 0.000 0.989 106 I CA -0.711 60.680 61.300 0.151 0.000 1.188 106 I CB 1.331 39.298 38.000 -0.055 0.000 1.342 106 I HN 0.538 nan 8.210 nan 0.000 0.457 107 L N 4.498 125.951 121.223 0.383 0.000 2.556 107 L HA 0.167 4.594 4.340 0.145 0.000 0.226 107 L C 0.696 177.880 176.870 0.523 0.000 1.089 107 L CA 0.502 55.588 54.840 0.410 0.000 0.864 107 L CB -0.232 41.977 42.059 0.249 0.000 1.067 107 L HN 0.775 nan 8.230 nan 0.000 0.477 108 S N -2.770 113.288 115.700 0.596 0.000 2.552 108 S HA 0.567 5.124 4.470 0.145 0.000 0.272 108 S C -2.084 172.966 174.600 0.751 0.000 1.150 108 S CA -0.771 57.748 58.200 0.531 0.000 0.849 108 S CB 1.671 65.054 63.200 0.304 0.000 1.113 108 S HN 0.090 nan 8.310 nan 0.000 0.458 109 W N 2.547 124.143 121.300 0.493 0.000 3.405 109 W HA 0.681 5.427 4.660 0.144 0.000 0.329 109 W C -1.212 175.543 176.519 0.393 0.000 1.142 109 W CA -0.293 57.378 57.345 0.543 0.000 1.235 109 W CB 1.545 31.439 29.460 0.724 0.000 1.341 109 W HN 1.233 nan 8.180 nan 0.000 0.481 110 S N 4.407 120.251 115.700 0.239 0.000 2.600 110 S HA 0.904 5.461 4.470 0.145 0.000 0.300 110 S C -1.553 172.815 174.600 -0.387 0.000 1.087 110 S CA -0.629 57.432 58.200 -0.233 0.000 0.965 110 S CB 2.780 65.932 63.200 -0.080 0.000 1.089 110 S HN 0.659 nan 8.310 nan 0.000 0.496 111 F N 0.377 119.734 119.950 -0.989 0.000 2.604 111 F HA 0.609 5.220 4.527 0.140 0.000 0.316 111 F C -1.371 174.066 175.800 -0.605 0.000 1.136 111 F CA 0.016 57.468 58.000 -0.913 0.000 0.989 111 F CB 1.974 40.048 39.000 -1.543 0.000 1.258 111 F HN 0.770 nan 8.300 nan 0.000 0.451 112 T N 3.583 117.476 114.554 -1.102 0.000 2.921 112 T HA 0.600 5.038 4.350 0.145 0.000 0.297 112 T C -1.159 172.998 174.700 -0.906 0.000 1.013 112 T CA -0.829 60.850 62.100 -0.702 0.000 0.990 112 T CB 1.552 70.196 68.868 -0.373 0.000 1.023 112 T HN 0.620 nan 8.240 nan 0.000 0.447 113 S N 2.811 118.239 115.700 -0.453 0.000 2.503 113 S HA 0.840 5.397 4.470 0.145 0.000 0.301 113 S C -1.012 173.569 174.600 -0.033 0.000 1.087 113 S CA -1.112 57.018 58.200 -0.117 0.000 1.042 113 S CB 1.848 65.165 63.200 0.196 0.000 1.043 113 S HN 0.615 nan 8.310 nan 0.000 0.489 114 K N 1.289 121.684 120.400 -0.008 0.000 2.498 114 K HA 0.564 4.971 4.320 0.145 0.000 0.254 114 K C -1.631 174.962 176.600 -0.011 0.000 0.933 114 K CA -0.568 55.707 56.287 -0.021 0.000 0.806 114 K CB 2.138 34.606 32.500 -0.053 0.000 1.301 114 K HN 0.551 nan 8.250 nan 0.000 0.432 115 L N 3.159 124.363 121.223 -0.033 0.000 2.342 115 L HA 0.484 4.911 4.340 0.145 0.000 0.276 115 L C -0.663 176.184 176.870 -0.039 0.000 0.997 115 L CA -0.646 54.163 54.840 -0.051 0.000 0.838 115 L CB 1.286 43.270 42.059 -0.126 0.000 1.224 115 L HN 0.481 nan 8.230 nan 0.000 0.416 116 K N 1.126 121.507 120.400 -0.032 0.000 2.346 116 K HA 0.579 4.986 4.320 0.145 0.000 0.238 116 K C 0.144 176.730 176.600 -0.023 0.000 1.039 116 K CA -0.866 55.404 56.287 -0.028 0.000 0.861 116 K CB 2.180 34.659 32.500 -0.036 0.000 1.278 116 K HN 0.278 nan 8.250 nan 0.000 0.460 117 S N 0.351 116.040 115.700 -0.019 0.000 2.354 117 S HA -0.011 4.546 4.470 0.145 0.000 0.200 117 S C 0.437 175.033 174.600 -0.007 0.000 1.055 117 S CA 0.853 59.045 58.200 -0.013 0.000 1.077 117 S CB -0.155 63.037 63.200 -0.012 0.000 0.992 117 S HN 0.610 nan 8.310 nan 0.000 0.423 123 T N 1.800 116.353 114.554 -0.002 0.000 2.832 123 T HA 0.471 4.908 4.350 0.145 0.000 0.296 123 T C -0.128 174.579 174.700 0.012 0.000 0.968 123 T CA -0.478 61.620 62.100 -0.005 0.000 1.107 123 T CB 0.167 69.027 68.868 -0.013 0.000 0.916 123 T HN 0.154 nan 8.240 nan 0.000 0.517 124 N N 1.352 120.058 118.700 0.010 0.000 2.443 124 N HA 0.733 5.560 4.740 0.145 0.000 0.295 124 N C -0.856 174.671 175.510 0.028 0.000 1.076 124 N CA -0.554 52.517 53.050 0.035 0.000 0.919 124 N CB 1.636 40.152 38.487 0.049 0.000 1.176 124 N HN 0.865 nan 8.380 nan 0.000 0.487 125 A N 0.914 123.767 122.820 0.055 0.000 2.574 125 A HA 0.669 5.076 4.320 0.145 0.000 0.297 125 A C -1.863 175.780 177.584 0.097 0.000 1.062 125 A CA -0.535 51.531 52.037 0.048 0.000 0.686 125 A CB 1.044 20.048 19.000 0.007 0.000 1.285 125 A HN 0.528 nan 8.150 nan 0.000 0.403 126 L N 1.547 122.838 121.223 0.114 0.000 2.365 126 L HA 0.888 5.315 4.340 0.145 0.000 0.273 126 L C -0.991 175.937 176.870 0.095 0.000 1.000 126 L CA -0.141 54.798 54.840 0.165 0.000 0.819 126 L CB 1.889 44.121 42.059 0.289 0.000 1.284 126 L HN 0.928 nan 8.230 nan 0.000 0.418 127 H N 4.047 123.079 119.070 -0.063 0.000 2.856 127 H HA 0.680 5.322 4.556 0.144 0.000 0.355 127 H C -1.790 173.399 175.328 -0.233 0.000 1.079 127 H CA -0.781 55.125 56.048 -0.237 0.000 1.240 127 H CB 1.255 30.893 29.762 -0.207 0.000 1.701 127 H HN 0.505 nan 8.280 nan 0.000 0.527 128 F N 3.199 122.590 119.950 -0.932 0.000 2.588 128 F HA 0.711 5.324 4.527 0.142 0.000 0.314 128 F C -1.465 173.630 175.800 -1.176 0.000 1.069 128 F CA -1.424 55.919 58.000 -1.094 0.000 0.931 128 F CB 1.685 39.918 39.000 -1.278 0.000 1.260 128 F HN 0.481 nan 8.300 nan 0.000 0.465 129 M N 3.702 122.809 119.600 -0.822 0.000 2.183 129 M HA 0.592 5.160 4.480 0.145 0.000 0.277 129 M C -2.666 173.311 176.300 -0.538 0.000 0.995 129 M CA -1.582 53.371 55.300 -0.578 0.000 0.969 129 M CB 1.155 33.513 32.600 -0.404 0.000 1.659 129 M HN 0.550 nan 8.290 nan 0.000 0.462 130 F N 4.287 124.193 119.950 -0.072 0.000 2.403 130 F HA 0.511 5.124 4.527 0.144 0.000 0.355 130 F C 1.044 176.700 175.800 -0.239 0.000 1.119 130 F CA -0.523 57.342 58.000 -0.226 0.000 1.007 130 F CB 1.176 39.888 39.000 -0.479 0.000 1.194 130 F HN 0.639 nan 8.300 nan 0.000 0.443 131 N N 1.434 120.121 118.700 -0.022 0.000 2.415 131 N HA 0.051 4.878 4.740 0.145 0.000 0.174 131 N C -0.213 175.274 175.510 -0.039 0.000 1.048 131 N CA 0.491 53.541 53.050 -0.000 0.000 0.895 131 N CB 0.541 39.049 38.487 0.035 0.000 1.036 131 N HN 0.629 nan 8.380 nan 0.000 0.449 132 Q N 0.052 119.800 119.800 -0.088 0.000 2.337 132 Q HA 0.367 4.794 4.340 0.145 0.000 0.270 132 Q C -1.324 174.591 176.000 -0.142 0.000 1.043 132 Q CA -0.537 55.246 55.803 -0.034 0.000 0.794 132 Q CB 1.943 30.707 28.738 0.042 0.000 1.281 132 Q HN -0.009 nan 8.270 nan 0.000 0.446 133 F N 0.856 120.873 119.950 0.113 0.000 2.385 133 F HA 0.367 4.981 4.527 0.144 0.000 0.336 133 F C 0.611 176.436 175.800 0.042 0.000 1.100 133 F CA -0.391 57.639 58.000 0.050 0.000 1.116 133 F CB 1.474 40.478 39.000 0.006 0.000 1.166 133 F HN 0.369 nan 8.300 nan 0.000 0.511 134 S N 1.292 117.103 115.700 0.184 0.000 2.621 134 S HA 0.338 4.895 4.470 0.145 0.000 0.302 134 S C 0.840 175.497 174.600 0.094 0.000 1.093 134 S CA -1.152 57.117 58.200 0.114 0.000 1.017 134 S CB 2.013 65.260 63.200 0.079 0.000 1.077 134 S HN 0.736 nan 8.310 nan 0.000 0.517 135 K N 0.474 120.913 120.400 0.066 0.000 2.089 135 K HA -0.202 4.205 4.320 0.145 0.000 0.210 135 K C -0.038 176.579 176.600 0.028 0.000 1.048 135 K CA 2.025 58.338 56.287 0.043 0.000 0.926 135 K CB -0.062 32.457 32.500 0.032 0.000 0.714 135 K HN 0.690 nan 8.250 nan 0.000 0.448 136 D N 0.610 121.025 120.400 0.025 0.000 2.432 136 D HA 0.073 4.800 4.640 0.145 0.000 0.265 136 D C -1.582 174.722 176.300 0.007 0.000 1.160 136 D CA -0.413 53.593 54.000 0.009 0.000 0.911 136 D CB 1.059 41.858 40.800 -0.001 0.000 1.052 136 D HN 0.083 nan 8.370 nan 0.000 0.508 137 Q N 2.924 122.730 119.800 0.011 0.000 2.456 137 Q HA 0.244 4.671 4.340 0.145 0.000 0.234 137 Q C 0.619 176.605 176.000 -0.022 0.000 1.061 137 Q CA -0.212 55.601 55.803 0.016 0.000 0.896 137 Q CB 0.801 29.556 28.738 0.027 0.000 1.233 137 Q HN 0.264 nan 8.270 nan 0.000 0.506 138 K N 1.672 122.039 120.400 -0.056 0.000 2.365 138 K HA -0.077 4.331 4.320 0.145 0.000 0.199 138 K C 0.205 176.643 176.600 -0.270 0.000 1.045 138 K CA 1.126 57.321 56.287 -0.154 0.000 0.962 138 K CB 0.434 32.829 32.500 -0.175 0.000 0.759 138 K HN 0.661 nan 8.250 nan 0.000 0.469 139 D N 0.203 120.512 120.400 -0.152 0.000 2.319 139 D HA -0.000 4.727 4.640 0.145 0.000 0.230 139 D C 0.121 176.367 176.300 -0.091 0.000 1.094 139 D CA 0.191 54.074 54.000 -0.194 0.000 0.856 139 D CB -0.061 40.710 40.800 -0.049 0.000 0.915 139 D HN 0.043 nan 8.370 nan 0.000 0.517 140 L N 0.331 121.553 121.223 -0.002 0.000 2.365 140 L HA 0.462 4.889 4.340 0.145 0.000 0.273 140 L C -0.346 176.573 176.870 0.081 0.000 1.000 140 L CA -1.100 53.766 54.840 0.043 0.000 0.819 140 L CB 2.503 44.565 42.059 0.006 0.000 1.284 140 L HN -0.208 nan 8.230 nan 0.000 0.418 141 I N 4.210 124.826 120.570 0.077 0.000 2.297 141 I HA 0.251 4.508 4.170 0.145 0.000 0.291 141 I C -0.329 175.804 176.117 0.026 0.000 1.033 141 I CA -0.138 61.192 61.300 0.051 0.000 1.253 141 I CB 0.794 38.783 38.000 -0.018 0.000 1.396 141 I HN 0.305 nan 8.210 nan 0.000 0.476 142 L N 7.383 128.612 121.223 0.011 0.000 2.276 142 L HA 0.413 4.840 4.340 0.145 0.000 0.286 142 L C -0.078 176.780 176.870 -0.019 0.000 1.061 142 L CA -0.397 54.435 54.840 -0.013 0.000 0.807 142 L CB 0.766 42.808 42.059 -0.027 0.000 1.177 142 L HN 0.588 nan 8.230 nan 0.000 0.429 143 Q N 1.463 121.247 119.800 -0.027 0.000 2.297 143 Q HA 0.576 5.003 4.340 0.145 0.000 0.268 143 Q C 0.701 176.669 176.000 -0.053 0.000 1.045 143 Q CA -0.136 55.645 55.803 -0.038 0.000 0.861 143 Q CB 2.288 31.004 28.738 -0.037 0.000 1.344 143 Q HN 0.799 nan 8.270 nan 0.000 0.452 144 G N 1.897 110.665 108.800 -0.053 0.000 2.629 144 G HA2 -0.347 3.700 3.960 0.145 0.000 0.313 144 G HA3 -0.347 3.700 3.960 0.145 0.000 0.313 144 G C 0.049 174.918 174.900 -0.052 0.000 1.217 144 G CA 0.610 45.676 45.100 -0.057 0.000 0.994 144 G HN 0.756 nan 8.290 nan 0.000 0.549 145 D N 2.116 122.482 120.400 -0.056 0.000 2.328 145 D HA 0.457 5.184 4.640 0.145 0.000 0.221 145 D C 1.287 177.553 176.300 -0.056 0.000 1.072 145 D CA 0.805 54.775 54.000 -0.051 0.000 0.850 145 D CB -0.104 40.667 40.800 -0.048 0.000 0.922 145 D HN 0.816 nan 8.370 nan 0.000 0.516 146 A N 1.310 124.090 122.820 -0.067 0.000 2.491 146 A HA 0.346 4.753 4.320 0.145 0.000 0.261 146 A C 0.861 178.403 177.584 -0.070 0.000 1.101 146 A CA -0.165 51.820 52.037 -0.085 0.000 0.772 146 A CB -0.117 18.825 19.000 -0.097 0.000 1.043 146 A HN 0.133 nan 8.150 nan 0.000 0.501 147 T N 0.646 115.158 114.554 -0.070 0.000 2.875 147 T HA 0.560 4.997 4.350 0.145 0.000 0.284 147 T C 0.361 175.006 174.700 -0.092 0.000 0.995 147 T CA 0.051 62.112 62.100 -0.064 0.000 1.060 147 T CB 0.866 69.711 68.868 -0.039 0.000 0.967 147 T HN 1.065 nan 8.240 nan 0.000 0.476 148 T N 1.389 115.902 114.554 -0.068 0.000 2.901 148 T HA 0.471 4.908 4.350 0.145 0.000 0.301 148 T C 1.389 176.096 174.700 0.012 0.000 1.012 148 T CA -0.330 61.755 62.100 -0.025 0.000 1.135 148 T CB 0.572 69.458 68.868 0.030 0.000 0.936 148 T HN 0.913 nan 8.240 nan 0.000 0.539 149 G N 3.213 112.037 108.800 0.039 0.000 2.572 149 G HA2 0.265 4.312 3.960 0.145 0.000 0.144 149 G HA3 0.265 4.312 3.960 0.145 0.000 0.144 149 G C 0.678 175.608 174.900 0.049 0.000 1.747 149 G CA 0.363 45.491 45.100 0.047 0.000 1.007 149 G HN 1.098 nan 8.290 nan 0.000 0.452 150 T N 0.081 114.670 114.554 0.058 0.000 2.625 150 T HA 0.148 4.585 4.350 0.145 0.000 0.357 150 T C 1.165 175.900 174.700 0.057 0.000 1.053 150 T CA 1.046 63.187 62.100 0.069 0.000 1.037 150 T CB -0.234 68.670 68.868 0.059 0.000 1.123 150 T HN 0.828 nan 8.240 nan 0.000 0.520 151 D N -1.129 119.308 120.400 0.062 0.000 3.239 151 D HA -0.229 4.499 4.640 0.145 0.000 0.186 151 D C 1.162 177.528 176.300 0.111 0.000 1.289 151 D CA 1.877 55.924 54.000 0.079 0.000 0.826 151 D CB -1.729 39.116 40.800 0.074 0.000 0.885 151 D HN 1.619 nan 8.370 nan 0.000 0.379 152 G N -1.703 107.178 108.800 0.135 0.000 2.143 152 G HA2 -0.321 3.726 3.960 0.145 0.000 0.248 152 G HA3 -0.321 3.726 3.960 0.145 0.000 0.248 152 G C -0.056 175.039 174.900 0.325 0.000 0.991 152 G CA 0.234 45.452 45.100 0.196 0.000 0.689 152 G HN 0.662 nan 8.290 nan 0.000 0.522 153 N N -0.638 118.210 118.700 0.247 0.000 2.404 153 N HA 0.641 5.469 4.740 0.145 0.000 0.297 153 N C -0.530 174.949 175.510 -0.051 0.000 1.163 153 N CA -0.740 52.436 53.050 0.210 0.000 0.864 153 N CB 1.763 40.320 38.487 0.116 0.000 1.247 153 N HN 0.256 nan 8.380 nan 0.000 0.510 154 L N 1.390 122.324 121.223 -0.482 0.000 2.255 154 L HA 0.310 4.737 4.340 0.145 0.000 0.289 154 L C -0.272 176.427 176.870 -0.285 0.000 1.046 154 L CA -0.154 54.311 54.840 -0.625 0.000 0.816 154 L CB 0.321 41.582 42.059 -1.330 0.000 1.197 154 L HN 0.296 nan 8.230 nan 0.000 0.427 155 E N 6.125 126.225 120.200 -0.167 0.000 2.001 155 E HA 0.114 4.552 4.350 0.145 0.000 0.279 155 E C 0.974 177.508 176.600 -0.109 0.000 1.045 155 E CA -0.040 56.303 56.400 -0.095 0.000 0.833 155 E CB 1.140 30.810 29.700 -0.051 0.000 1.077 155 E HN 0.773 nan 8.360 nan 0.000 0.397 156 L N 1.643 122.797 121.223 -0.115 0.000 2.083 156 L HA -0.139 4.289 4.340 0.145 0.000 0.209 156 L C 1.412 178.231 176.870 -0.084 0.000 1.083 156 L CA 1.272 56.040 54.840 -0.120 0.000 0.752 156 L CB -0.301 41.676 42.059 -0.136 0.000 0.899 156 L HN 0.397 nan 8.230 nan 0.000 0.433 157 T N -3.669 110.850 114.554 -0.058 0.000 2.930 157 T HA 0.478 4.915 4.350 0.145 0.000 0.290 157 T C -0.244 174.439 174.700 -0.029 0.000 1.052 157 T CA -1.023 61.051 62.100 -0.043 0.000 1.017 157 T CB 2.126 70.976 68.868 -0.031 0.000 1.137 157 T HN -0.190 nan 8.240 nan 0.000 0.511 158 R N 0.648 121.132 120.500 -0.026 0.000 2.502 158 R HA 0.441 4.868 4.340 0.145 0.000 0.292 158 R C -0.934 175.362 176.300 -0.007 0.000 0.998 158 R CA 0.048 56.137 56.100 -0.019 0.000 1.056 158 R CB -0.525 29.762 30.300 -0.021 0.000 0.939 158 R HN 0.597 nan 8.270 nan 0.000 0.411 159 V N 3.919 123.832 119.914 -0.003 0.000 2.540 159 V HA 0.362 4.569 4.120 0.145 0.000 0.302 159 V C -0.058 176.039 176.094 0.005 0.000 1.035 159 V CA -0.749 61.555 62.300 0.007 0.000 0.873 159 V CB 2.126 33.957 31.823 0.014 0.000 0.992 159 V HN 0.889 nan 8.190 nan 0.000 0.428 160 S N 2.095 117.800 115.700 0.007 0.000 2.624 160 S HA 0.127 4.684 4.470 0.145 0.000 0.263 160 S C 1.532 176.137 174.600 0.008 0.000 1.287 160 S CA 0.131 58.334 58.200 0.005 0.000 0.990 160 S CB 1.287 64.491 63.200 0.006 0.000 0.950 160 S HN 0.878 nan 8.310 nan 0.000 0.561 161 S N 1.792 117.496 115.700 0.007 0.000 2.374 161 S HA -0.180 4.377 4.470 0.145 0.000 0.227 161 S C 1.589 176.196 174.600 0.011 0.000 1.037 161 S CA 1.841 60.046 58.200 0.008 0.000 1.024 161 S CB -0.676 62.528 63.200 0.006 0.000 0.861 161 S HN 0.799 nan 8.310 nan 0.000 0.456 162 N N 0.376 119.083 118.700 0.012 0.000 2.501 162 N HA 0.183 5.010 4.740 0.145 0.000 0.195 162 N C 1.082 176.603 175.510 0.018 0.000 1.213 162 N CA 1.102 54.161 53.050 0.014 0.000 0.864 162 N CB -0.584 37.911 38.487 0.013 0.000 0.999 162 N HN 0.503 nan 8.380 nan 0.000 0.454 163 G N -1.326 107.485 108.800 0.019 0.000 2.241 163 G HA2 -0.285 3.762 3.960 0.145 0.000 0.244 163 G HA3 -0.285 3.762 3.960 0.145 0.000 0.244 163 G C 0.013 174.929 174.900 0.026 0.000 0.998 163 G CA 0.211 45.325 45.100 0.024 0.000 0.621 163 G HN 0.489 nan 8.290 nan 0.000 0.519 164 S N 3.782 119.495 115.700 0.023 0.000 2.498 164 S HA 0.465 5.023 4.470 0.145 0.000 0.281 164 S C -1.575 173.039 174.600 0.024 0.000 1.265 164 S CA -0.421 57.794 58.200 0.025 0.000 1.071 164 S CB 1.136 64.348 63.200 0.021 0.000 0.894 164 S HN 0.425 nan 8.310 nan 0.000 0.491 165 P HA 0.067 nan 4.420 nan 0.000 0.271 165 P C -0.893 176.418 177.300 0.018 0.000 1.216 165 P CA -0.240 62.877 63.100 0.028 0.000 0.771 165 P CB 0.532 32.258 31.700 0.044 0.000 0.864 166 Q N 1.206 121.009 119.800 0.005 0.000 2.214 166 Q HA 0.502 4.929 4.340 0.145 0.000 0.251 166 Q C 0.953 176.941 176.000 -0.018 0.000 0.936 166 Q CA -0.799 54.999 55.803 -0.008 0.000 0.894 166 Q CB 1.333 30.062 28.738 -0.015 0.000 1.252 166 Q HN 0.506 nan 8.270 nan 0.000 0.448 167 G N -0.022 108.756 108.800 -0.037 0.000 2.653 167 G HA2 0.164 4.211 3.960 0.145 0.000 0.265 167 G HA3 0.164 4.211 3.960 0.145 0.000 0.265 167 G C -0.157 174.705 174.900 -0.063 0.000 1.237 167 G CA -0.399 44.663 45.100 -0.063 0.000 0.946 167 G HN 0.689 nan 8.290 nan 0.000 0.522 168 S N -1.678 113.975 115.700 -0.078 0.000 3.491 168 S HA -0.175 4.382 4.470 0.145 0.000 0.371 168 S C 0.440 175.006 174.600 -0.056 0.000 0.980 168 S CA 0.959 59.117 58.200 -0.070 0.000 1.204 168 S CB -1.451 61.707 63.200 -0.071 0.000 0.915 168 S HN 0.961 nan 8.310 nan 0.000 0.482 169 S N -0.266 115.403 115.700 -0.051 0.000 2.537 169 S HA 0.812 5.369 4.470 0.145 0.000 0.301 169 S C -0.466 174.101 174.600 -0.055 0.000 1.092 169 S CA -0.251 57.921 58.200 -0.048 0.000 1.048 169 S CB 1.936 65.114 63.200 -0.038 0.000 1.053 169 S HN 0.859 nan 8.310 nan 0.000 0.501 170 V N 3.107 122.984 119.914 -0.062 0.000 2.932 170 V HA 0.926 5.133 4.120 0.145 0.000 0.307 170 V C -0.313 175.731 176.094 -0.083 0.000 1.147 170 V CA 0.345 62.598 62.300 -0.078 0.000 0.951 170 V CB 1.586 33.356 31.823 -0.089 0.000 1.031 170 V HN 1.110 nan 8.190 nan 0.000 0.426 171 G N 5.281 114.023 108.800 -0.097 0.000 2.698 171 G HA2 0.797 4.844 3.960 0.145 0.000 0.293 171 G HA3 0.797 4.844 3.960 0.145 0.000 0.293 171 G C -1.805 173.028 174.900 -0.112 0.000 1.437 171 G CA -0.930 44.113 45.100 -0.095 0.000 0.852 171 G HN 0.831 nan 8.290 nan 0.000 0.499 172 R N -0.590 119.856 120.500 -0.089 0.000 2.668 172 R HA 0.740 5.167 4.340 0.145 0.000 0.272 172 R C -1.018 175.264 176.300 -0.031 0.000 1.019 172 R CA -0.937 55.131 56.100 -0.053 0.000 0.894 172 R CB 2.567 32.861 30.300 -0.010 0.000 1.228 172 R HN 0.814 nan 8.270 nan 0.000 0.460 173 A N 3.460 126.255 122.820 -0.042 0.000 2.318 173 A HA 0.658 5.065 4.320 0.145 0.000 0.317 173 A C -0.828 176.802 177.584 0.077 0.000 1.159 173 A CA -0.683 51.354 52.037 -0.000 0.000 0.799 173 A CB 0.905 19.883 19.000 -0.037 0.000 1.194 173 A HN 0.404 nan 8.150 nan 0.000 0.479 174 L N 1.911 123.209 121.223 0.125 0.000 2.342 174 L HA 0.492 4.919 4.340 0.145 0.000 0.271 174 L C -0.398 176.597 176.870 0.208 0.000 1.008 174 L CA -0.440 54.485 54.840 0.141 0.000 0.818 174 L CB 1.475 43.544 42.059 0.017 0.000 1.296 174 L HN 0.807 nan 8.230 nan 0.000 0.427 175 F N 0.797 120.772 119.950 0.041 0.000 2.484 175 F HA 0.044 4.656 4.527 0.141 0.000 0.360 175 F C 1.146 176.895 175.800 -0.086 0.000 1.101 175 F CA 0.146 58.039 58.000 -0.179 0.000 1.251 175 F CB 0.527 39.132 39.000 -0.658 0.000 1.132 175 F HN 0.395 nan 8.300 nan 0.000 0.570 176 Y N 4.196 123.927 120.300 -0.949 0.000 2.165 176 Y HA -0.037 4.601 4.550 0.147 0.000 0.286 176 Y C 1.240 176.875 175.900 -0.441 0.000 1.155 176 Y CA 1.481 59.207 58.100 -0.623 0.000 1.164 176 Y CB -0.429 37.659 38.460 -0.620 0.000 0.978 176 Y HN 0.587 nan 8.280 nan 0.000 0.513 177 A N 0.836 123.393 122.820 -0.438 0.000 2.354 177 A HA 0.389 4.796 4.320 0.145 0.000 0.269 177 A C -2.474 175.167 177.584 0.094 0.000 1.109 177 A CA -1.528 50.481 52.037 -0.046 0.000 0.800 177 A CB -0.281 18.836 19.000 0.194 0.000 1.045 177 A HN 0.146 nan 8.150 nan 0.000 0.489 178 P HA 0.286 nan 4.420 nan 0.000 0.269 178 P C -0.806 176.755 177.300 0.435 0.000 1.209 178 P CA -0.070 63.143 63.100 0.188 0.000 0.776 178 P CB 0.707 32.445 31.700 0.063 0.000 0.876 179 V N 2.562 122.717 119.914 0.402 0.000 2.513 179 V HA 0.196 4.403 4.120 0.145 0.000 0.299 179 V C 0.100 176.259 176.094 0.107 0.000 1.035 179 V CA -0.494 62.004 62.300 0.330 0.000 0.889 179 V CB 1.144 33.107 31.823 0.233 0.000 0.988 179 V HN 0.576 nan 8.190 nan 0.000 0.440 180 H N 3.612 122.444 119.070 -0.396 0.000 3.008 180 H HA 0.252 4.876 4.556 0.112 0.000 0.268 180 H C 0.791 175.838 175.328 -0.469 0.000 1.323 180 H CA -0.475 54.915 56.048 -1.096 0.000 1.401 180 H CB 0.886 29.843 29.762 -1.342 0.000 1.556 180 H HN 0.659 nan 8.280 nan 0.000 0.502 181 I N 5.652 126.109 120.570 -0.187 0.000 2.500 181 I HA -0.040 4.217 4.170 0.145 0.000 0.252 181 I C 0.165 176.366 176.117 0.138 0.000 1.142 181 I CA 0.498 61.818 61.300 0.032 0.000 1.451 181 I CB 0.145 38.194 38.000 0.081 0.000 1.093 181 I HN 0.541 nan 8.210 nan 0.000 0.430 182 W N -0.377 120.895 121.300 -0.046 0.000 3.029 182 W HA 0.691 5.429 4.660 0.130 0.000 0.339 182 W C -0.939 175.446 176.519 -0.222 0.000 1.198 182 W CA -0.721 56.581 57.345 -0.073 0.000 1.148 182 W CB 0.974 30.457 29.460 0.037 0.000 1.451 182 W HN -0.271 nan 8.180 nan 0.000 0.564 183 E N 0.547 120.879 120.200 0.219 0.000 2.347 183 E HA 0.206 4.643 4.350 0.145 0.000 0.285 183 E C -0.109 176.636 176.600 0.242 0.000 0.925 183 E CA -0.324 56.122 56.400 0.078 0.000 0.779 183 E CB 2.763 32.268 29.700 -0.325 0.000 1.233 183 E HN 0.443 nan 8.360 nan 0.000 0.414 184 S N 1.161 117.044 115.700 0.305 0.000 2.399 184 S HA -0.146 4.411 4.470 0.145 0.000 0.231 184 S C 1.539 176.201 174.600 0.104 0.000 1.022 184 S CA 1.663 59.988 58.200 0.208 0.000 0.983 184 S CB 0.006 63.333 63.200 0.212 0.000 0.803 184 S HN 0.592 nan 8.310 nan 0.000 0.480 185 S N 0.965 116.717 115.700 0.086 0.000 2.593 185 S HA 0.452 5.009 4.470 0.145 0.000 0.217 185 S C 0.574 175.191 174.600 0.029 0.000 0.966 185 S CA -0.032 58.198 58.200 0.051 0.000 0.914 185 S CB -0.139 63.092 63.200 0.052 0.000 0.776 185 S HN 0.404 nan 8.310 nan 0.000 0.523 186 A N 0.904 123.740 122.820 0.026 0.000 2.401 186 A HA 0.611 5.018 4.320 0.145 0.000 0.259 186 A C 1.162 178.748 177.584 0.005 0.000 1.103 186 A CA -0.508 51.532 52.037 0.004 0.000 0.789 186 A CB 0.633 19.625 19.000 -0.014 0.000 1.035 186 A HN 0.245 nan 8.150 nan 0.000 0.491 187 V N 2.396 122.305 119.914 -0.008 0.000 2.488 187 V HA -0.030 4.177 4.120 0.145 0.000 0.246 187 V C 0.466 176.544 176.094 -0.027 0.000 1.046 187 V CA 1.447 63.737 62.300 -0.016 0.000 1.053 187 V CB 0.084 31.895 31.823 -0.019 0.000 0.679 187 V HN 0.592 nan 8.190 nan 0.000 0.458 188 V N -0.278 119.619 119.914 -0.028 0.000 2.686 188 V HA 0.781 4.988 4.120 0.145 0.000 0.306 188 V C -0.440 175.644 176.094 -0.016 0.000 1.065 188 V CA -0.510 61.765 62.300 -0.040 0.000 0.894 188 V CB 1.534 33.321 31.823 -0.061 0.000 1.004 188 V HN 0.183 nan 8.190 nan 0.000 0.424 189 A N 3.547 126.376 122.820 0.014 0.000 2.285 189 A HA 0.845 5.252 4.320 0.145 0.000 0.310 189 A C 0.055 177.693 177.584 0.089 0.000 1.266 189 A CA -0.324 51.763 52.037 0.084 0.000 0.832 189 A CB 0.892 20.003 19.000 0.186 0.000 1.163 189 A HN 1.045 nan 8.150 nan 0.000 0.499 190 S N 1.429 117.162 115.700 0.056 0.000 2.566 190 S HA 0.936 5.493 4.470 0.145 0.000 0.298 190 S C -0.547 174.118 174.600 0.108 0.000 1.083 190 S CA -0.651 57.542 58.200 -0.011 0.000 0.978 190 S CB 1.402 64.534 63.200 -0.114 0.000 1.073 190 S HN 1.456 nan 8.310 nan 0.000 0.491 191 F N -1.093 118.889 119.950 0.054 0.000 2.645 191 F HA 0.865 5.477 4.527 0.142 0.000 0.310 191 F C -1.383 174.346 175.800 -0.119 0.000 1.102 191 F CA -0.939 56.997 58.000 -0.106 0.000 0.952 191 F CB 1.463 40.489 39.000 0.043 0.000 1.326 191 F HN 0.780 nan 8.300 nan 0.000 0.456 192 D N 1.100 121.440 120.400 -0.099 0.000 2.583 192 D HA 0.661 5.388 4.640 0.145 0.000 0.248 192 D C -1.873 174.342 176.300 -0.141 0.000 1.209 192 D CA -0.790 53.177 54.000 -0.055 0.000 0.848 192 D CB 2.049 42.782 40.800 -0.111 0.000 1.431 192 D HN 1.080 nan 8.370 nan 0.000 0.436 193 A N 0.174 122.959 122.820 -0.057 0.000 2.486 193 A HA 0.708 5.115 4.320 0.145 0.000 0.300 193 A C -0.746 176.858 177.584 0.033 0.000 1.048 193 A CA -0.466 51.540 52.037 -0.051 0.000 0.696 193 A CB 2.058 20.720 19.000 -0.564 0.000 1.278 193 A HN 0.753 nan 8.150 nan 0.000 0.405 194 T N 0.083 114.739 114.554 0.170 0.000 2.909 194 T HA 0.845 5.282 4.350 0.145 0.000 0.299 194 T C -0.940 173.990 174.700 0.383 0.000 1.073 194 T CA -0.529 61.630 62.100 0.098 0.000 0.999 194 T CB 0.999 69.846 68.868 -0.035 0.000 1.098 194 T HN 1.677 nan 8.240 nan 0.000 0.477 195 F N 0.002 120.033 119.950 0.135 0.000 2.641 195 F HA 0.764 5.378 4.527 0.144 0.000 0.308 195 F C -0.589 175.335 175.800 0.206 0.000 1.105 195 F CA -0.918 57.236 58.000 0.257 0.000 0.964 195 F CB 1.347 40.495 39.000 0.247 0.000 1.294 195 F HN 0.768 nan 8.300 nan 0.000 0.442 196 T N 0.656 115.457 114.554 0.412 0.000 2.918 196 T HA 0.867 5.304 4.350 0.145 0.000 0.286 196 T C -1.027 173.926 174.700 0.422 0.000 1.026 196 T CA -0.624 61.602 62.100 0.210 0.000 1.031 196 T CB 1.897 70.808 68.868 0.071 0.000 1.046 196 T HN 1.124 nan 8.240 nan 0.000 0.479 197 F N -0.088 119.990 119.950 0.214 0.000 2.668 197 F HA 0.758 5.372 4.527 0.145 0.000 0.309 197 F C -2.029 173.900 175.800 0.215 0.000 1.117 197 F CA -1.719 56.432 58.000 0.251 0.000 0.951 197 F CB 1.704 40.911 39.000 0.345 0.000 1.323 197 F HN 0.728 nan 8.300 nan 0.000 0.451 198 L N 3.681 125.101 121.223 0.329 0.000 2.471 198 L HA 0.600 5.027 4.340 0.145 0.000 0.263 198 L C -1.731 175.333 176.870 0.323 0.000 0.985 198 L CA -0.530 54.450 54.840 0.233 0.000 0.868 198 L CB 1.169 43.316 42.059 0.146 0.000 1.203 198 L HN 0.748 nan 8.230 nan 0.000 0.429 199 I N 5.177 125.996 120.570 0.414 0.000 2.312 199 I HA 0.338 4.595 4.170 0.145 0.000 0.290 199 I C -0.153 176.087 176.117 0.204 0.000 1.008 199 I CA -0.188 61.309 61.300 0.329 0.000 1.226 199 I CB 1.153 39.398 38.000 0.409 0.000 1.371 199 I HN 0.441 nan 8.210 nan 0.000 0.468 200 K N 4.214 124.702 120.400 0.145 0.000 2.345 200 K HA 0.446 4.853 4.320 0.145 0.000 0.255 200 K C -0.719 175.932 176.600 0.084 0.000 0.934 200 K CA -0.468 55.877 56.287 0.095 0.000 0.801 200 K CB 2.051 34.598 32.500 0.078 0.000 1.137 200 K HN 0.521 nan 8.250 nan 0.000 0.424 201 S N 5.047 120.787 115.700 0.066 0.000 2.532 201 S HA 0.310 4.867 4.470 0.145 0.000 0.256 201 S C -1.795 172.837 174.600 0.052 0.000 1.298 201 S CA -1.618 56.623 58.200 0.069 0.000 1.166 201 S CB 0.855 64.101 63.200 0.077 0.000 1.022 201 S HN 0.385 nan 8.310 nan 0.000 0.480 202 P HA -0.192 nan 4.420 nan 0.000 0.214 202 P C 0.513 177.845 177.300 0.054 0.000 1.172 202 P CA 1.450 64.576 63.100 0.045 0.000 0.925 202 P CB -0.274 31.453 31.700 0.045 0.000 0.793 203 D N -1.075 119.372 120.400 0.079 0.000 2.911 203 D HA 0.012 4.739 4.640 0.145 0.000 0.233 203 D C 0.493 176.886 176.300 0.156 0.000 1.134 203 D CA 0.641 54.711 54.000 0.117 0.000 1.011 203 D CB -0.128 40.757 40.800 0.141 0.000 1.174 203 D HN 0.102 nan 8.370 nan 0.000 0.440 204 S N 0.664 116.412 115.700 0.080 0.000 1.276 204 S HA -0.233 4.324 4.470 0.145 0.000 0.251 204 S C 0.131 174.631 174.600 -0.168 0.000 0.601 204 S CA 0.869 59.066 58.200 -0.006 0.000 1.044 204 S CB -1.363 61.908 63.200 0.119 0.000 1.060 204 S HN 0.834 nan 8.310 nan 0.000 0.493 205 H N 0.369 119.401 119.070 -0.063 0.000 6.346 205 H HA 0.110 4.753 4.556 0.145 0.000 0.895 205 H C -3.211 172.107 175.328 -0.017 0.000 1.980 205 H CA -0.316 55.646 56.048 -0.143 0.000 1.390 205 H CB -0.144 29.409 29.762 -0.348 0.000 4.732 205 H HN 0.298 nan 8.280 nan 0.000 0.698 206 P HA 0.517 nan 4.420 nan 0.000 0.276 206 P C -0.688 176.762 177.300 0.250 0.000 1.230 206 P CA -0.065 63.134 63.100 0.166 0.000 0.776 206 P CB 1.588 33.354 31.700 0.111 0.000 0.888 207 A N 2.060 125.002 122.820 0.203 0.000 2.608 207 A HA 0.401 4.808 4.320 0.145 0.000 0.292 207 A C -0.120 177.532 177.584 0.113 0.000 1.066 207 A CA -0.433 51.715 52.037 0.185 0.000 0.676 207 A CB 0.766 19.793 19.000 0.044 0.000 1.277 207 A HN 0.439 nan 8.150 nan 0.000 0.413 208 D N -0.191 120.265 120.400 0.093 0.000 2.423 208 D HA 0.397 5.124 4.640 0.145 0.000 0.212 208 D C 0.842 177.228 176.300 0.143 0.000 1.060 208 D CA 1.650 55.730 54.000 0.135 0.000 0.872 208 D CB 1.240 42.090 40.800 0.084 0.000 1.012 208 D HN 1.221 nan 8.370 nan 0.000 0.503 209 G N 0.416 109.279 108.800 0.104 0.000 2.362 209 G HA2 0.210 4.257 3.960 0.145 0.000 0.288 209 G HA3 0.210 4.257 3.960 0.145 0.000 0.288 209 G C -1.844 173.072 174.900 0.027 0.000 1.305 209 G CA -0.884 44.275 45.100 0.099 0.000 0.910 209 G HN 0.026 nan 8.290 nan 0.000 0.518 210 I N 0.468 121.026 120.570 -0.019 0.000 2.582 210 I HA 0.678 4.935 4.170 0.145 0.000 0.292 210 I C 0.205 176.276 176.117 -0.076 0.000 1.066 210 I CA -0.969 60.276 61.300 -0.091 0.000 1.053 210 I CB 2.189 40.107 38.000 -0.137 0.000 1.241 210 I HN 0.992 nan 8.210 nan 0.000 0.421 211 A N 5.111 127.871 122.820 -0.099 0.000 2.365 211 A HA 0.706 5.113 4.320 0.145 0.000 0.318 211 A C -1.232 176.328 177.584 -0.040 0.000 1.091 211 A CA -0.426 51.604 52.037 -0.011 0.000 0.763 211 A CB 1.213 20.209 19.000 -0.007 0.000 1.248 211 A HN 0.581 nan 8.150 nan 0.000 0.442 212 F N 3.606 123.555 119.950 -0.002 0.000 2.410 212 F HA 0.664 5.277 4.527 0.143 0.000 0.348 212 F C -0.701 175.197 175.800 0.164 0.000 1.106 212 F CA -1.095 56.908 58.000 0.004 0.000 1.163 212 F CB 0.417 39.561 39.000 0.240 0.000 1.129 212 F HN 0.546 nan 8.300 nan 0.000 0.516 213 F N 5.408 124.715 119.950 -1.071 0.000 2.620 213 F HA 0.828 5.442 4.527 0.145 0.000 0.320 213 F C -1.853 173.439 175.800 -0.848 0.000 1.069 213 F CA -1.832 55.721 58.000 -0.745 0.000 0.953 213 F CB 1.110 39.858 39.000 -0.420 0.000 1.322 213 F HN 0.272 nan 8.300 nan 0.000 0.479 214 I N 2.222 122.543 120.570 -0.416 0.000 2.545 214 I HA 0.630 4.887 4.170 0.145 0.000 0.292 214 I C -0.822 175.241 176.117 -0.090 0.000 1.040 214 I CA -0.634 60.438 61.300 -0.380 0.000 1.068 214 I CB 2.292 40.108 38.000 -0.307 0.000 1.251 214 I HN 0.911 nan 8.210 nan 0.000 0.424 215 S N 4.085 119.735 115.700 -0.084 0.000 2.607 215 S HA 0.464 5.022 4.470 0.145 0.000 0.273 215 S C -0.928 173.681 174.600 0.016 0.000 1.148 215 S CA -1.136 57.091 58.200 0.045 0.000 0.833 215 S CB 1.667 64.989 63.200 0.203 0.000 1.130 215 S HN 0.679 nan 8.310 nan 0.000 0.470 216 N N 0.671 119.391 118.700 0.032 0.000 2.329 216 N HA -0.029 4.798 4.740 0.145 0.000 0.237 216 N C 0.914 176.428 175.510 0.006 0.000 1.258 216 N CA -0.261 52.804 53.050 0.025 0.000 0.866 216 N CB 0.232 38.734 38.487 0.025 0.000 1.102 216 N HN 0.626 nan 8.380 nan 0.000 0.440 217 I N 0.365 120.935 120.570 -0.001 0.000 2.248 217 I HA -0.306 3.951 4.170 0.145 0.000 0.248 217 I C 1.471 177.554 176.117 -0.057 0.000 1.107 217 I CA 1.702 62.982 61.300 -0.032 0.000 1.373 217 I CB -0.287 37.688 38.000 -0.042 0.000 1.055 217 I HN 0.668 nan 8.210 nan 0.000 0.418 218 D N -0.727 119.645 120.400 -0.046 0.000 2.358 218 D HA 0.021 4.748 4.640 0.145 0.000 0.224 218 D C 0.813 177.092 176.300 -0.036 0.000 1.123 218 D CA -0.011 53.957 54.000 -0.054 0.000 0.833 218 D CB -0.475 40.294 40.800 -0.052 0.000 0.946 218 D HN 0.112 nan 8.370 nan 0.000 0.505 219 S N 0.444 116.135 115.700 -0.016 0.000 2.552 219 S HA 0.267 4.824 4.470 0.145 0.000 0.289 219 S C 0.191 174.780 174.600 -0.018 0.000 1.304 219 S CA -0.242 57.956 58.200 -0.004 0.000 1.063 219 S CB 0.178 63.412 63.200 0.056 0.000 0.848 219 S HN 0.433 nan 8.310 nan 0.000 0.499 220 S N 4.434 120.102 115.700 -0.053 0.000 2.632 220 S HA 0.559 5.116 4.470 0.145 0.000 0.289 220 S C -0.321 174.208 174.600 -0.118 0.000 1.115 220 S CA -1.093 57.066 58.200 -0.069 0.000 0.889 220 S CB 0.615 63.779 63.200 -0.059 0.000 1.116 220 S HN 0.712 nan 8.310 nan 0.000 0.486 221 I N 2.321 122.816 120.570 -0.125 0.000 2.872 221 I HA 0.094 4.351 4.170 0.145 0.000 0.287 221 I C -2.171 173.872 176.117 -0.122 0.000 1.197 221 I CA -1.024 60.184 61.300 -0.152 0.000 1.390 221 I CB -0.449 37.475 38.000 -0.128 0.000 1.400 221 I HN 0.414 nan 8.210 nan 0.000 0.544 222 P HA 0.031 nan 4.420 nan 0.000 0.264 222 P C -0.401 176.856 177.300 -0.071 0.000 1.193 222 P CA -0.053 62.991 63.100 -0.092 0.000 0.763 222 P CB 0.416 32.061 31.700 -0.091 0.000 0.810 223 S N 2.369 118.038 115.700 -0.052 0.000 2.563 223 S HA 0.268 4.825 4.470 0.145 0.000 0.294 223 S C 1.600 176.177 174.600 -0.038 0.000 1.279 223 S CA 0.970 59.144 58.200 -0.043 0.000 1.069 223 S CB -0.550 62.630 63.200 -0.034 0.000 0.828 223 S HN 0.943 nan 8.310 nan 0.000 0.497 224 G N 2.037 110.813 108.800 -0.040 0.000 2.148 224 G HA2 -0.320 3.727 3.960 0.145 0.000 0.254 224 G HA3 -0.320 3.727 3.960 0.145 0.000 0.254 224 G C 0.629 175.508 174.900 -0.035 0.000 0.981 224 G CA 0.361 45.440 45.100 -0.035 0.000 0.670 224 G HN 1.189 nan 8.290 nan 0.000 0.528 225 S N 0.235 115.906 115.700 -0.048 0.000 2.710 225 S HA 0.366 4.923 4.470 0.145 0.000 0.224 225 S C 1.309 175.875 174.600 -0.056 0.000 0.948 225 S CA 0.957 59.128 58.200 -0.049 0.000 0.949 225 S CB -0.315 62.837 63.200 -0.079 0.000 0.778 225 S HN 1.606 nan 8.310 nan 0.000 0.498 226 T N -1.057 113.465 114.554 -0.054 0.000 2.616 226 T HA 0.490 4.927 4.350 0.145 0.000 0.327 226 T C 1.359 176.035 174.700 -0.039 0.000 1.049 226 T CA 0.084 62.153 62.100 -0.053 0.000 1.022 226 T CB -0.543 68.291 68.868 -0.057 0.000 1.009 226 T HN 1.361 nan 8.240 nan 0.000 0.535 227 G N 1.640 110.414 108.800 -0.043 0.000 2.566 227 G HA2 -0.378 3.669 3.960 0.145 0.000 0.280 227 G HA3 -0.378 3.669 3.960 0.145 0.000 0.280 227 G C 0.764 175.669 174.900 0.009 0.000 1.225 227 G CA 0.840 45.918 45.100 -0.037 0.000 0.966 227 G HN 1.287 nan 8.290 nan 0.000 0.560 228 R N 0.609 121.131 120.500 0.037 0.000 2.341 228 R HA 0.160 4.587 4.340 0.145 0.000 0.213 228 R C 2.134 178.486 176.300 0.087 0.000 1.082 228 R CA 1.667 57.822 56.100 0.091 0.000 1.017 228 R CB -0.329 30.038 30.300 0.112 0.000 0.860 228 R HN 0.498 nan 8.270 nan 0.000 0.473 229 L N 0.538 121.799 121.223 0.064 0.000 2.567 229 L HA 0.096 4.523 4.340 0.145 0.000 0.225 229 L C 0.113 177.023 176.870 0.066 0.000 1.119 229 L CA -0.225 54.673 54.840 0.097 0.000 0.871 229 L CB -0.029 42.073 42.059 0.072 0.000 1.036 229 L HN 0.080 nan 8.230 nan 0.000 0.459 230 L N 0.694 121.924 121.223 0.013 0.000 4.040 230 L HA -0.250 4.177 4.340 0.145 0.000 0.410 230 L C 1.363 178.146 176.870 -0.145 0.000 1.187 230 L CA 1.161 55.976 54.840 -0.042 0.000 0.956 230 L CB -2.632 39.421 42.059 -0.009 0.000 2.022 230 L HN 0.570 nan 8.230 nan 0.000 0.897 231 G N -2.376 106.332 108.800 -0.153 0.000 2.166 231 G HA2 -0.352 3.695 3.960 0.145 0.000 0.260 231 G HA3 -0.352 3.695 3.960 0.145 0.000 0.260 231 G C 0.815 175.478 174.900 -0.395 0.000 0.986 231 G CA 0.577 45.532 45.100 -0.240 0.000 0.683 231 G HN 0.357 nan 8.290 nan 0.000 0.527 232 L N -1.881 119.099 121.223 -0.406 0.000 2.467 232 L HA 0.596 5.023 4.340 0.145 0.000 0.213 232 L C 0.646 177.025 176.870 -0.818 0.000 1.053 232 L CA 0.687 55.089 54.840 -0.731 0.000 0.847 232 L CB -0.191 41.414 42.059 -0.756 0.000 1.075 232 L HN 0.177 nan 8.230 nan 0.000 0.479 233 F N -0.055 119.815 119.950 -0.132 0.000 2.563 233 F HA 0.440 5.054 4.527 0.144 0.000 0.316 233 F C -1.478 174.281 175.800 -0.068 0.000 1.076 233 F CA -1.871 56.080 58.000 -0.082 0.000 0.921 233 F CB 1.241 40.207 39.000 -0.056 0.000 1.209 233 F HN -0.213 nan 8.300 nan 0.000 0.462 234 P HA 0.022 nan 4.420 nan 0.000 0.233 234 P C -0.851 176.484 177.300 0.058 0.000 1.167 234 P CA 1.028 64.161 63.100 0.054 0.000 0.770 234 P CB 0.198 31.921 31.700 0.038 0.000 0.837 235 D N -2.556 117.898 120.400 0.089 0.000 2.692 235 D HA 0.393 5.120 4.640 0.145 0.000 0.290 235 D C -0.594 175.722 176.300 0.027 0.000 1.281 235 D CA -0.882 53.144 54.000 0.043 0.000 0.804 235 D CB -0.084 40.730 40.800 0.023 0.000 1.331 235 D HN -0.190 nan 8.370 nan 0.000 0.432 236 A N -0.088 122.727 122.820 -0.010 0.000 2.460 236 A HA 0.257 4.664 4.320 0.145 0.000 0.258 236 A C 0.219 177.753 177.584 -0.083 0.000 1.300 236 A CA -0.410 51.598 52.037 -0.048 0.000 0.913 236 A CB -0.877 18.110 19.000 -0.021 0.000 1.031 236 A HN 0.401 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.656 118.700 -0.074 0.000 1.763 237 N HA 0.000 4.827 4.740 0.145 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667