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 2ovu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP DYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF 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 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 D N 1.013 121.409 120.400 -0.008 0.000 2.362 2 D HA 0.419 5.059 4.640 0.001 0.000 0.238 2 D C 0.098 176.409 176.300 0.017 0.000 1.212 2 D CA 0.960 54.951 54.000 -0.014 0.000 0.902 2 D CB 0.493 41.249 40.800 -0.074 0.000 1.180 2 D HN 0.403 nan 8.370 nan 0.000 0.445 3 T N 1.688 116.261 114.554 0.032 0.000 2.771 3 T HA 0.462 4.813 4.350 0.001 0.000 0.281 3 T C -0.099 174.628 174.700 0.045 0.000 0.982 3 T CA -0.594 61.545 62.100 0.066 0.000 0.978 3 T CB 0.656 69.577 68.868 0.087 0.000 0.930 3 T HN 0.096 nan 8.240 nan 0.000 0.447 4 I N 3.729 124.336 120.570 0.061 0.000 2.498 4 I HA 0.460 4.631 4.170 0.001 0.000 0.290 4 I C -0.446 175.746 176.117 0.125 0.000 1.032 4 I CA -0.919 60.386 61.300 0.008 0.000 1.073 4 I CB 1.903 39.705 38.000 -0.331 0.000 1.251 4 I HN 0.316 nan 8.210 nan 0.000 0.426 5 V N 5.148 125.125 119.914 0.104 0.000 2.448 5 V HA 0.886 5.006 4.120 0.001 0.000 0.295 5 V C 0.034 176.207 176.094 0.131 0.000 1.025 5 V CA -0.415 61.968 62.300 0.137 0.000 0.859 5 V CB 1.762 33.654 31.823 0.116 0.000 0.988 5 V HN 0.922 nan 8.190 nan 0.000 0.431 6 A N 4.222 127.152 122.820 0.182 0.000 2.572 6 A HA 0.879 5.199 4.320 0.001 0.000 0.295 6 A C -1.403 176.321 177.584 0.234 0.000 1.072 6 A CA -0.556 51.593 52.037 0.186 0.000 0.691 6 A CB 2.147 21.233 19.000 0.143 0.000 1.291 6 A HN 0.583 nan 8.150 nan 0.000 0.404 7 V N 2.360 122.450 119.914 0.292 0.000 2.347 7 V HA 0.399 4.520 4.120 0.001 0.000 0.280 7 V C -0.080 176.122 176.094 0.180 0.000 1.021 7 V CA -0.336 62.115 62.300 0.252 0.000 0.847 7 V CB 1.111 33.125 31.823 0.319 0.000 0.990 7 V HN 0.971 nan 8.190 nan 0.000 0.444 8 E N 5.362 125.623 120.200 0.103 0.000 2.191 8 E HA 0.628 4.978 4.350 0.001 0.000 0.278 8 E C -1.442 175.110 176.600 -0.079 0.000 0.972 8 E CA -0.969 55.453 56.400 0.037 0.000 0.804 8 E CB 1.770 31.505 29.700 0.059 0.000 1.110 8 E HN 0.333 nan 8.360 nan 0.000 0.394 9 L N 3.279 124.408 121.223 -0.158 0.000 2.321 9 L HA 0.247 4.587 4.340 0.001 0.000 0.272 9 L C -0.609 176.235 176.870 -0.045 0.000 1.050 9 L CA -0.279 54.337 54.840 -0.374 0.000 0.893 9 L CB 0.595 42.259 42.059 -0.658 0.000 1.272 9 L HN 0.620 nan 8.230 nan 0.000 0.435 10 D N 0.990 121.359 120.400 -0.051 0.000 2.412 10 D HA 0.164 4.805 4.640 0.001 0.000 0.224 10 D C 1.163 177.507 176.300 0.074 0.000 1.093 10 D CA -0.068 53.876 54.000 -0.094 0.000 0.850 10 D CB 1.385 41.886 40.800 -0.497 0.000 1.046 10 D HN 0.574 nan 8.370 nan 0.000 0.507 11 T N 1.060 115.746 114.554 0.220 0.000 3.081 11 T HA 0.016 4.366 4.350 0.001 0.000 0.255 11 T C 0.563 175.399 174.700 0.226 0.000 1.113 11 T CA 0.240 62.477 62.100 0.228 0.000 1.082 11 T CB -0.134 68.862 68.868 0.213 0.000 0.939 11 T HN 0.369 nan 8.240 nan 0.000 0.506 12 Y N 2.351 122.708 120.300 0.094 0.000 2.327 12 Y HA 0.480 5.031 4.550 0.001 0.000 0.325 12 Y C -3.089 172.883 175.900 0.120 0.000 0.999 12 Y CA -3.130 55.030 58.100 0.099 0.000 1.195 12 Y CB 1.963 40.492 38.460 0.115 0.000 1.132 12 Y HN -0.074 nan 8.280 nan 0.000 0.455 13 P HA 0.148 nan 4.420 nan 0.000 0.269 13 P C -1.336 175.827 177.300 -0.228 0.000 1.252 13 P CA 0.207 63.196 63.100 -0.185 0.000 0.780 13 P CB 0.280 31.823 31.700 -0.262 0.000 0.829 14 N N 1.288 120.002 118.700 0.023 0.000 2.949 14 N HA 0.091 4.832 4.740 0.001 0.000 0.243 14 N C 1.142 176.642 175.510 -0.016 0.000 1.113 14 N CA -0.271 52.820 53.050 0.069 0.000 0.980 14 N CB 0.192 38.772 38.487 0.154 0.000 1.256 14 N HN 0.331 nan 8.380 nan 0.000 0.508 15 T N -2.611 111.901 114.554 -0.071 0.000 2.995 15 T HA -0.176 4.174 4.350 0.001 0.000 0.269 15 T C 1.357 176.018 174.700 -0.064 0.000 1.091 15 T CA 0.823 62.864 62.100 -0.098 0.000 1.128 15 T CB -0.091 68.704 68.868 -0.121 0.000 0.891 15 T HN 0.396 nan 8.240 nan 0.000 0.492 16 D N 2.809 123.189 120.400 -0.033 0.000 2.310 16 D HA -0.092 4.549 4.640 0.001 0.000 0.212 16 D C 1.481 177.766 176.300 -0.026 0.000 0.965 16 D CA 0.564 54.550 54.000 -0.023 0.000 0.879 16 D CB -0.539 40.259 40.800 -0.004 0.000 0.921 16 D HN 0.771 nan 8.370 nan 0.000 0.510 17 I N -5.035 115.519 120.570 -0.025 0.000 3.654 17 I HA 0.635 4.805 4.170 0.001 0.000 0.337 17 I C 1.067 177.151 176.117 -0.056 0.000 1.568 17 I CA -0.333 60.947 61.300 -0.035 0.000 1.115 17 I CB 0.734 38.722 38.000 -0.021 0.000 1.300 17 I HN -0.002 nan 8.210 nan 0.000 0.471 18 G N 0.361 109.117 108.800 -0.073 0.000 2.176 18 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 18 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 18 G C -0.146 174.664 174.900 -0.151 0.000 0.979 18 G CA 0.099 45.138 45.100 -0.101 0.000 0.641 18 G HN 0.499 nan 8.290 nan 0.000 0.530 19 D N 2.069 122.381 120.400 -0.148 0.000 2.423 19 D HA 0.381 5.021 4.640 0.001 0.000 0.238 19 D C -1.251 174.809 176.300 -0.400 0.000 1.142 19 D CA -0.609 53.222 54.000 -0.282 0.000 0.884 19 D CB 1.019 41.753 40.800 -0.110 0.000 1.199 19 D HN 0.260 nan 8.370 nan 0.000 0.438 20 P HA 0.044 nan 4.420 nan 0.000 0.274 20 P C -0.201 176.616 177.300 -0.806 0.000 1.246 20 P CA -0.330 62.312 63.100 -0.763 0.000 0.795 20 P CB 0.598 31.666 31.700 -1.054 0.000 1.006 21 D N 0.539 120.483 120.400 -0.759 0.000 3.085 21 D HA 0.157 4.797 4.640 0.001 0.000 0.243 21 D C -0.839 175.312 176.300 -0.248 0.000 1.232 21 D CA 0.017 53.775 54.000 -0.404 0.000 0.913 21 D CB -1.267 39.416 40.800 -0.195 0.000 1.108 21 D HN 0.230 nan 8.370 nan 0.000 0.468 22 Y N -3.472 116.837 120.300 0.015 0.000 2.687 22 Y HA 0.469 5.018 4.550 -0.000 0.000 0.338 22 Y C -3.075 172.965 175.900 0.233 0.000 1.189 22 Y CA -2.987 55.154 58.100 0.068 0.000 1.097 22 Y CB -0.136 38.363 38.460 0.065 0.000 1.342 22 Y HN -0.216 nan 8.280 nan 0.000 0.461 23 P HA 0.167 nan 4.420 nan 0.000 0.266 23 P C -0.814 176.865 177.300 0.632 0.000 1.195 23 P CA 0.868 64.189 63.100 0.369 0.000 0.768 23 P CB 0.212 31.977 31.700 0.107 0.000 0.838 24 H N 0.980 120.383 119.070 0.555 0.000 3.042 24 H HA 0.508 5.064 4.556 0.000 0.000 0.346 24 H C -0.702 174.838 175.328 0.354 0.000 1.294 24 H CA -1.162 55.186 56.048 0.500 0.000 1.141 24 H CB 0.604 30.591 29.762 0.375 0.000 1.872 24 H HN 0.302 nan 8.280 nan 0.000 0.541 25 I N -0.384 120.338 120.570 0.255 0.000 2.498 25 I HA 0.854 5.024 4.170 0.001 0.000 0.301 25 I C -0.013 176.201 176.117 0.160 0.000 0.984 25 I CA -0.706 60.602 61.300 0.013 0.000 1.204 25 I CB 1.950 39.846 38.000 -0.174 0.000 1.362 25 I HN 0.747 nan 8.210 nan 0.000 0.471 26 G N 5.322 114.193 108.800 0.119 0.000 2.690 26 G HA2 0.678 4.638 3.960 0.001 0.000 0.293 26 G HA3 0.678 4.638 3.960 0.001 0.000 0.293 26 G C -1.435 173.527 174.900 0.104 0.000 1.399 26 G CA -0.807 44.381 45.100 0.147 0.000 0.890 26 G HN 0.643 nan 8.290 nan 0.000 0.485 27 I N 1.428 122.039 120.570 0.068 0.000 2.339 27 I HA 0.278 4.448 4.170 0.001 0.000 0.290 27 I C -1.080 175.038 176.117 0.002 0.000 0.994 27 I CA -0.713 60.629 61.300 0.070 0.000 1.191 27 I CB 1.894 39.946 38.000 0.087 0.000 1.343 27 I HN 0.212 nan 8.210 nan 0.000 0.458 28 D N 7.883 128.331 120.400 0.079 0.000 2.344 28 D HA 0.419 5.059 4.640 0.001 0.000 0.239 28 D C -0.407 175.966 176.300 0.122 0.000 1.064 28 D CA -0.164 53.883 54.000 0.078 0.000 0.829 28 D CB 2.196 43.117 40.800 0.202 0.000 1.129 28 D HN 0.145 nan 8.370 nan 0.000 0.506 29 I N 2.662 123.263 120.570 0.050 0.000 2.428 29 I HA 0.147 4.317 4.170 0.001 0.000 0.279 29 I C 0.741 176.914 176.117 0.093 0.000 1.040 29 I CA -0.463 60.898 61.300 0.101 0.000 1.171 29 I CB 0.554 38.615 38.000 0.100 0.000 1.312 29 I HN 0.438 nan 8.210 nan 0.000 0.470 30 K N 1.638 122.159 120.400 0.202 0.000 3.274 30 K HA -0.184 4.136 4.320 0.001 0.000 0.300 30 K C 0.199 176.811 176.600 0.020 0.000 1.230 30 K CA 0.855 57.277 56.287 0.224 0.000 0.884 30 K CB -0.944 31.633 32.500 0.128 0.000 1.242 30 K HN 0.625 nan 8.250 nan 0.000 0.467 31 S N -0.717 114.799 115.700 -0.308 0.000 2.542 31 S HA 0.294 4.764 4.470 0.001 0.000 0.276 31 S C 0.230 174.165 174.600 -1.107 0.000 1.148 31 S CA -0.330 57.385 58.200 -0.809 0.000 0.886 31 S CB 2.304 65.288 63.200 -0.359 0.000 1.109 31 S HN 0.053 nan 8.310 nan 0.000 0.458 32 V N 4.019 123.105 119.914 -1.380 0.000 3.078 32 V HA 0.165 4.285 4.120 0.001 0.000 0.265 32 V C 0.982 176.927 176.094 -0.248 0.000 1.122 32 V CA 1.309 63.246 62.300 -0.604 0.000 1.141 32 V CB -0.559 31.083 31.823 -0.300 0.000 0.735 32 V HN 0.700 nan 8.190 nan 0.000 0.498 33 R N 1.456 121.795 120.500 -0.269 0.000 2.419 33 R HA 0.249 4.589 4.340 0.001 0.000 0.305 33 R C 0.448 176.664 176.300 -0.139 0.000 1.242 33 R CA -0.087 55.920 56.100 -0.156 0.000 1.105 33 R CB 0.373 30.585 30.300 -0.147 0.000 1.116 33 R HN 0.348 nan 8.270 nan 0.000 0.523 34 S N 2.830 118.478 115.700 -0.086 0.000 2.573 34 S HA -0.039 4.431 4.470 0.001 0.000 0.297 34 S C 1.217 175.725 174.600 -0.153 0.000 1.280 34 S CA -0.127 58.023 58.200 -0.084 0.000 1.061 34 S CB 0.653 63.852 63.200 -0.002 0.000 0.812 34 S HN 0.438 nan 8.310 nan 0.000 0.500 35 K N 1.331 121.566 120.400 -0.274 0.000 2.288 35 K HA 0.112 4.433 4.320 0.001 0.000 0.201 35 K C 0.436 176.845 176.600 -0.319 0.000 1.048 35 K CA 0.936 56.965 56.287 -0.429 0.000 0.956 35 K CB -0.091 31.780 32.500 -1.048 0.000 0.746 35 K HN 0.479 nan 8.250 nan 0.000 0.461 36 K N 0.134 120.408 120.400 -0.210 0.000 2.543 36 K HA 0.179 4.499 4.320 0.001 0.000 0.255 36 K C -1.356 175.257 176.600 0.021 0.000 0.934 36 K CA -0.294 55.965 56.287 -0.046 0.000 0.810 36 K CB 1.716 34.238 32.500 0.036 0.000 1.315 36 K HN 0.031 nan 8.250 nan 0.000 0.433 37 T N -0.357 114.234 114.554 0.062 0.000 2.901 37 T HA 0.930 5.280 4.350 0.001 0.000 0.293 37 T C -1.074 173.727 174.700 0.169 0.000 1.084 37 T CA -0.914 61.266 62.100 0.132 0.000 1.008 37 T CB 1.854 70.781 68.868 0.098 0.000 1.170 37 T HN 0.592 nan 8.240 nan 0.000 0.509 38 A N 1.112 124.072 122.820 0.234 0.000 2.486 38 A HA 0.727 5.047 4.320 0.001 0.000 0.300 38 A C -0.382 177.395 177.584 0.321 0.000 1.048 38 A CA -1.033 51.138 52.037 0.224 0.000 0.696 38 A CB 1.476 20.569 19.000 0.155 0.000 1.278 38 A HN 1.050 nan 8.150 nan 0.000 0.405 39 K N 0.896 121.415 120.400 0.198 0.000 2.489 39 K HA 0.163 4.484 4.320 0.001 0.000 0.278 39 K C -1.141 175.611 176.600 0.254 0.000 1.000 39 K CA 0.333 56.648 56.287 0.046 0.000 1.012 39 K CB 0.378 32.543 32.500 -0.558 0.000 0.903 39 K HN 0.645 nan 8.250 nan 0.000 0.485 40 W N 5.508 126.883 121.300 0.125 0.000 2.715 40 W HA 0.275 4.936 4.660 0.002 0.000 0.331 40 W C -1.234 175.368 176.519 0.139 0.000 1.031 40 W CA -1.321 56.106 57.345 0.138 0.000 1.237 40 W CB 0.753 30.312 29.460 0.164 0.000 1.378 40 W HN 0.558 nan 8.180 nan 0.000 0.454 41 N N 6.248 124.892 118.700 -0.093 0.000 2.448 41 N HA 0.075 4.815 4.740 0.001 0.000 0.250 41 N C -0.141 174.967 175.510 -0.670 0.000 1.136 41 N CA 0.000 52.870 53.050 -0.301 0.000 0.953 41 N CB 0.291 38.726 38.487 -0.087 0.000 1.251 41 N HN 0.448 nan 8.380 nan 0.000 0.502 42 M N 2.809 121.781 119.600 -1.046 0.000 2.217 42 M HA 0.080 4.560 4.480 0.001 0.000 0.352 42 M C -0.696 175.339 176.300 -0.441 0.000 1.376 42 M CA 0.280 55.045 55.300 -0.892 0.000 1.107 42 M CB 0.115 32.121 32.600 -0.989 0.000 1.723 42 M HN 0.495 nan 8.290 nan 0.000 0.461 43 Q N 4.432 123.894 119.800 -0.564 0.000 2.390 43 Q HA 0.230 4.571 4.340 0.001 0.000 0.249 43 Q C -0.176 175.630 176.000 -0.323 0.000 0.996 43 Q CA -0.272 55.165 55.803 -0.609 0.000 0.899 43 Q CB 0.593 28.701 28.738 -1.050 0.000 1.216 43 Q HN 0.627 nan 8.270 nan 0.000 0.465 44 N N 1.555 120.147 118.700 -0.179 0.000 2.365 44 N HA -0.086 4.654 4.740 0.001 0.000 0.265 44 N C 0.727 176.209 175.510 -0.047 0.000 1.288 44 N CA 1.094 54.103 53.050 -0.069 0.000 0.869 44 N CB 0.262 38.711 38.487 -0.063 0.000 1.071 44 N HN 0.931 nan 8.380 nan 0.000 0.480 45 G N 2.346 111.158 108.800 0.022 0.000 2.179 45 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 45 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 45 G C -0.132 174.791 174.900 0.038 0.000 0.977 45 G CA 0.121 45.241 45.100 0.034 0.000 0.641 45 G HN 0.557 nan 8.290 nan 0.000 0.533 46 K N 0.268 120.680 120.400 0.021 0.000 2.087 46 K HA 0.627 4.947 4.320 0.001 0.000 0.255 46 K C 0.364 177.082 176.600 0.196 0.000 0.988 46 K CA -0.723 55.596 56.287 0.053 0.000 0.915 46 K CB 1.984 34.416 32.500 -0.113 0.000 1.043 46 K HN 0.097 nan 8.250 nan 0.000 0.457 47 V N 1.885 121.880 119.914 0.135 0.000 2.408 47 V HA 0.263 4.383 4.120 0.001 0.000 0.267 47 V C 0.849 176.842 176.094 -0.168 0.000 1.047 47 V CA -0.400 61.892 62.300 -0.013 0.000 0.937 47 V CB 0.778 32.592 31.823 -0.015 0.000 0.999 47 V HN 0.837 nan 8.190 nan 0.000 0.472 48 G N 3.424 111.709 108.800 -0.860 0.000 2.461 48 G HA2 0.639 4.600 3.960 0.001 0.000 0.329 48 G HA3 0.639 4.600 3.960 0.001 0.000 0.329 48 G C -0.551 173.649 174.900 -1.168 0.000 1.170 48 G CA -0.398 43.819 45.100 -1.472 0.000 0.935 48 G HN 0.569 nan 8.290 nan 0.000 0.492 49 T N 0.036 114.192 114.554 -0.663 0.000 2.848 49 T HA 0.640 4.990 4.350 0.001 0.000 0.285 49 T C -0.231 174.215 174.700 -0.424 0.000 0.995 49 T CA -0.115 61.715 62.100 -0.449 0.000 0.970 49 T CB 1.625 70.291 68.868 -0.338 0.000 0.976 49 T HN 0.891 nan 8.240 nan 0.000 0.441 50 A N 3.301 125.741 122.820 -0.633 0.000 2.318 50 A HA 0.730 5.050 4.320 0.001 0.000 0.324 50 A C -0.743 176.433 177.584 -0.681 0.000 1.170 50 A CA -0.735 50.894 52.037 -0.680 0.000 0.810 50 A CB 0.667 19.018 19.000 -1.082 0.000 1.198 50 A HN 0.889 nan 8.150 nan 0.000 0.484 51 H N 1.697 120.661 119.070 -0.176 0.000 2.489 51 H HA 0.566 5.122 4.556 0.000 0.000 0.343 51 H C -1.300 173.999 175.328 -0.047 0.000 1.086 51 H CA -0.287 55.706 56.048 -0.092 0.000 1.198 51 H CB 1.708 31.430 29.762 -0.067 0.000 1.490 51 H HN 0.498 nan 8.280 nan 0.000 0.504 52 I N 3.966 124.592 120.570 0.094 0.000 2.498 52 I HA 0.328 4.499 4.170 0.001 0.000 0.290 52 I C -0.256 175.922 176.117 0.101 0.000 1.032 52 I CA -0.161 61.211 61.300 0.121 0.000 1.073 52 I CB 1.914 39.999 38.000 0.140 0.000 1.251 52 I HN 0.365 nan 8.210 nan 0.000 0.426 53 I N 6.007 126.616 120.570 0.065 0.000 2.619 53 I HA 0.464 4.635 4.170 0.001 0.000 0.292 53 I C -1.500 174.544 176.117 -0.121 0.000 1.100 53 I CA -0.855 60.411 61.300 -0.056 0.000 1.043 53 I CB 2.240 40.203 38.000 -0.062 0.000 1.239 53 I HN 0.500 nan 8.210 nan 0.000 0.420 54 Y N 5.905 125.866 120.300 -0.565 0.000 2.544 54 Y HA 0.547 5.098 4.550 0.000 0.000 0.342 54 Y C -1.505 174.106 175.900 -0.482 0.000 1.062 54 Y CA -0.727 57.016 58.100 -0.595 0.000 1.023 54 Y CB 1.873 39.718 38.460 -1.025 0.000 1.308 54 Y HN 0.753 nan 8.280 nan 0.000 0.457 55 N N -0.064 117.974 118.700 -1.104 0.000 2.329 55 N HA 0.299 5.039 4.740 0.001 0.000 0.282 55 N C -0.703 174.210 175.510 -0.996 0.000 1.198 55 N CA -0.304 52.279 53.050 -0.779 0.000 0.790 55 N CB 1.755 40.011 38.487 -0.386 0.000 1.579 55 N HN 0.413 nan 8.380 nan 0.000 0.475 56 S N -0.661 114.795 115.700 -0.407 0.000 2.607 56 S HA 0.010 4.481 4.470 0.001 0.000 0.224 56 S C 1.013 175.506 174.600 -0.179 0.000 0.969 56 S CA 0.410 58.498 58.200 -0.186 0.000 0.927 56 S CB -0.552 62.670 63.200 0.036 0.000 0.772 56 S HN 0.384 nan 8.310 nan 0.000 0.533 57 V N 1.751 121.531 119.914 -0.223 0.000 2.326 57 V HA 0.194 4.315 4.120 0.001 0.000 0.238 57 V C 2.832 178.822 176.094 -0.173 0.000 1.038 57 V CA 1.494 63.700 62.300 -0.157 0.000 1.032 57 V CB -1.548 30.196 31.823 -0.133 0.000 0.675 57 V HN 0.559 nan 8.190 nan 0.000 0.467 58 G N -0.928 107.739 108.800 -0.222 0.000 2.471 58 G HA2 -0.179 3.781 3.960 0.001 0.000 0.219 58 G HA3 -0.179 3.781 3.960 0.001 0.000 0.219 58 G C 0.818 175.596 174.900 -0.203 0.000 1.125 58 G CA 0.510 45.494 45.100 -0.194 0.000 0.775 58 G HN 0.578 nan 8.290 nan 0.000 0.548 59 K N -0.828 119.386 120.400 -0.311 0.000 3.278 59 K HA -0.217 4.104 4.320 0.001 0.000 0.270 59 K C 0.180 176.741 176.600 -0.064 0.000 0.955 59 K CA 0.592 56.764 56.287 -0.191 0.000 0.723 59 K CB -0.882 31.582 32.500 -0.060 0.000 1.382 59 K HN 0.507 nan 8.250 nan 0.000 0.461 60 R N 1.429 121.845 120.500 -0.139 0.000 2.502 60 R HA 0.294 4.635 4.340 0.001 0.000 0.298 60 R C -1.356 175.021 176.300 0.129 0.000 1.018 60 R CA -0.900 55.202 56.100 0.002 0.000 0.899 60 R CB 0.883 31.149 30.300 -0.056 0.000 1.181 60 R HN 0.134 nan 8.270 nan 0.000 0.444 61 L N 3.412 124.814 121.223 0.298 0.000 2.278 61 L HA 0.443 4.783 4.340 0.001 0.000 0.287 61 L C -1.123 175.877 176.870 0.215 0.000 1.072 61 L CA 0.562 55.604 54.840 0.336 0.000 0.819 61 L CB 1.521 43.790 42.059 0.350 0.000 1.176 61 L HN 0.563 nan 8.230 nan 0.000 0.435 62 S N 3.581 119.372 115.700 0.152 0.000 2.536 62 S HA 0.970 5.440 4.470 0.001 0.000 0.298 62 S C -0.764 173.905 174.600 0.116 0.000 1.083 62 S CA -0.358 57.909 58.200 0.111 0.000 0.995 62 S CB 1.830 65.061 63.200 0.052 0.000 1.058 62 S HN 0.944 nan 8.310 nan 0.000 0.488 63 A N 1.549 124.429 122.820 0.099 0.000 2.549 63 A HA 0.848 5.168 4.320 0.001 0.000 0.297 63 A C -1.381 176.229 177.584 0.044 0.000 1.061 63 A CA -0.739 51.346 52.037 0.079 0.000 0.690 63 A CB 1.248 20.299 19.000 0.086 0.000 1.287 63 A HN 0.754 nan 8.150 nan 0.000 0.402 64 V N 0.035 119.969 119.914 0.034 0.000 2.841 64 V HA 0.759 4.880 4.120 0.001 0.000 0.310 64 V C -0.644 175.427 176.094 -0.039 0.000 1.090 64 V CA -0.801 61.512 62.300 0.021 0.000 0.930 64 V CB 1.505 33.373 31.823 0.074 0.000 1.014 64 V HN 0.762 nan 8.190 nan 0.000 0.425 65 V N 2.811 122.670 119.914 -0.093 0.000 2.487 65 V HA 0.811 4.931 4.120 0.001 0.000 0.298 65 V C 0.079 176.154 176.094 -0.033 0.000 1.028 65 V CA -0.172 62.033 62.300 -0.160 0.000 0.860 65 V CB 1.837 33.408 31.823 -0.419 0.000 0.991 65 V HN 1.161 nan 8.190 nan 0.000 0.427 66 S N 3.838 119.487 115.700 -0.085 0.000 2.599 66 S HA 0.873 5.344 4.470 0.001 0.000 0.294 66 S C -1.434 173.031 174.600 -0.225 0.000 1.094 66 S CA -0.728 57.456 58.200 -0.027 0.000 0.931 66 S CB 1.998 65.218 63.200 0.034 0.000 1.093 66 S HN 0.414 nan 8.310 nan 0.000 0.488 67 Y N 0.182 120.540 120.300 0.096 0.000 2.598 67 Y HA 0.499 5.050 4.550 0.001 0.000 0.340 67 Y C -1.918 173.999 175.900 0.027 0.000 1.038 67 Y CA -2.155 55.971 58.100 0.042 0.000 1.100 67 Y CB 1.504 40.003 38.460 0.064 0.000 1.281 67 Y HN 0.429 nan 8.280 nan 0.000 0.488 68 P HA -0.144 nan 4.420 nan 0.000 0.219 68 P C 0.450 177.807 177.300 0.095 0.000 1.146 68 P CA 1.820 64.986 63.100 0.110 0.000 0.808 68 P CB 0.033 31.785 31.700 0.086 0.000 0.779 69 N N -1.576 117.189 118.700 0.108 0.000 2.521 69 N HA 0.010 4.750 4.740 0.001 0.000 0.188 69 N C 1.241 176.797 175.510 0.077 0.000 1.146 69 N CA 0.672 53.764 53.050 0.070 0.000 0.893 69 N CB -0.444 38.067 38.487 0.041 0.000 0.975 69 N HN 0.090 nan 8.380 nan 0.000 0.451 70 G N 0.367 109.228 108.800 0.102 0.000 2.217 70 G HA2 -0.296 3.665 3.960 0.001 0.000 0.246 70 G HA3 -0.296 3.665 3.960 0.001 0.000 0.246 70 G C -0.243 174.724 174.900 0.113 0.000 0.990 70 G CA 0.156 45.310 45.100 0.090 0.000 0.627 70 G HN 0.550 nan 8.290 nan 0.000 0.522 71 D N 1.293 121.782 120.400 0.149 0.000 2.414 71 D HA 0.546 5.187 4.640 0.001 0.000 0.242 71 D C 0.619 177.058 176.300 0.231 0.000 1.129 71 D CA 1.201 55.306 54.000 0.176 0.000 0.885 71 D CB 0.951 41.860 40.800 0.182 0.000 1.198 71 D HN 0.937 nan 8.370 nan 0.000 0.437 72 S N 0.917 116.742 115.700 0.208 0.000 2.588 72 S HA 0.837 5.308 4.470 0.001 0.000 0.269 72 S C -1.398 173.328 174.600 0.210 0.000 1.157 72 S CA -0.802 57.522 58.200 0.207 0.000 0.824 72 S CB 1.312 64.587 63.200 0.125 0.000 1.126 72 S HN 0.653 nan 8.310 nan 0.000 0.464 73 A N 0.561 123.494 122.820 0.188 0.000 2.475 73 A HA 0.926 5.246 4.320 0.001 0.000 0.301 73 A C -0.438 177.189 177.584 0.072 0.000 1.059 73 A CA -0.648 51.483 52.037 0.156 0.000 0.710 73 A CB 1.822 20.969 19.000 0.244 0.000 1.288 73 A HN 1.277 nan 8.150 nan 0.000 0.408 74 T N 0.068 114.666 114.554 0.074 0.000 2.909 74 T HA 0.641 4.991 4.350 0.001 0.000 0.299 74 T C -1.805 172.938 174.700 0.072 0.000 1.073 74 T CA -0.345 61.788 62.100 0.056 0.000 0.999 74 T CB 1.394 70.293 68.868 0.051 0.000 1.098 74 T HN 1.739 nan 8.240 nan 0.000 0.477 75 V N 3.049 123.008 119.914 0.074 0.000 2.888 75 V HA 0.852 4.972 4.120 0.001 0.000 0.309 75 V C -1.047 175.114 176.094 0.112 0.000 1.114 75 V CA -0.256 62.103 62.300 0.098 0.000 0.940 75 V CB 2.499 34.386 31.823 0.106 0.000 1.021 75 V HN 1.012 nan 8.190 nan 0.000 0.426 76 S N 4.641 120.420 115.700 0.131 0.000 2.548 76 S HA 0.786 5.257 4.470 0.001 0.000 0.286 76 S C -1.960 172.782 174.600 0.237 0.000 1.098 76 S CA -0.412 57.879 58.200 0.151 0.000 0.930 76 S CB 1.797 65.053 63.200 0.093 0.000 1.070 76 S HN 0.829 nan 8.310 nan 0.000 0.480 77 Y N 1.475 121.823 120.300 0.080 0.000 2.396 77 Y HA 0.367 4.917 4.550 0.001 0.000 0.332 77 Y C -1.581 174.371 175.900 0.086 0.000 1.034 77 Y CA -1.058 57.088 58.100 0.077 0.000 1.057 77 Y CB 1.090 39.602 38.460 0.086 0.000 1.220 77 Y HN 0.514 nan 8.280 nan 0.000 0.440 78 D N 4.782 124.901 120.400 -0.469 0.000 2.343 78 D HA 0.416 5.056 4.640 0.001 0.000 0.255 78 D C -1.047 174.912 176.300 -0.568 0.000 1.187 78 D CA 0.691 54.464 54.000 -0.377 0.000 0.875 78 D CB 1.556 42.194 40.800 -0.270 0.000 1.136 78 D HN 0.374 nan 8.370 nan 0.000 0.469 79 V N 2.652 122.451 119.914 -0.193 0.000 2.950 79 V HA 0.152 4.273 4.120 0.001 0.000 0.295 79 V C -1.735 174.410 176.094 0.085 0.000 1.297 79 V CA -0.881 61.373 62.300 -0.077 0.000 0.962 79 V CB 2.522 34.385 31.823 0.067 0.000 1.081 79 V HN 0.335 nan 8.190 nan 0.000 0.432 80 D N 5.306 125.721 120.400 0.026 0.000 2.411 80 D HA 0.312 4.952 4.640 0.001 0.000 0.225 80 D C 1.065 177.337 176.300 -0.047 0.000 1.156 80 D CA -0.058 53.962 54.000 0.033 0.000 0.874 80 D CB 1.238 42.011 40.800 -0.044 0.000 1.034 80 D HN 0.583 nan 8.370 nan 0.000 0.502 81 L N 2.549 123.739 121.223 -0.056 0.000 2.376 81 L HA -0.089 4.251 4.340 0.001 0.000 0.219 81 L C 1.409 178.048 176.870 -0.385 0.000 1.133 81 L CA 0.350 55.064 54.840 -0.210 0.000 0.816 81 L CB -0.044 41.789 42.059 -0.376 0.000 0.933 81 L HN 0.299 nan 8.230 nan 0.000 0.449 82 D N 0.498 120.520 120.400 -0.629 0.000 2.158 82 D HA -0.184 4.457 4.640 0.001 0.000 0.197 82 D C 1.522 177.281 176.300 -0.902 0.000 0.995 82 D CA 1.186 54.295 54.000 -1.484 0.000 0.846 82 D CB -0.137 39.985 40.800 -1.131 0.000 0.941 82 D HN 0.256 nan 8.370 nan 0.000 0.456 83 N N -0.647 117.812 118.700 -0.402 0.000 2.270 83 N HA 0.042 4.783 4.740 0.001 0.000 0.198 83 N C 1.036 176.512 175.510 -0.057 0.000 1.117 83 N CA 0.058 53.005 53.050 -0.173 0.000 0.845 83 N CB 1.260 39.681 38.487 -0.110 0.000 0.980 83 N HN 0.106 nan 8.380 nan 0.000 0.486 84 V N -0.419 119.460 119.914 -0.058 0.000 2.948 84 V HA 0.264 4.384 4.120 0.001 0.000 0.234 84 V C 0.798 176.948 176.094 0.093 0.000 1.205 84 V CA 0.280 62.597 62.300 0.029 0.000 1.234 84 V CB 0.544 32.386 31.823 0.032 0.000 1.020 84 V HN 0.006 nan 8.190 nan 0.000 0.491 85 L N 2.380 123.674 121.223 0.118 0.000 2.399 85 L HA 0.420 4.761 4.340 0.001 0.000 0.265 85 L C -2.192 174.938 176.870 0.433 0.000 1.089 85 L CA -1.719 53.260 54.840 0.232 0.000 0.802 85 L CB 1.148 43.347 42.059 0.234 0.000 1.180 85 L HN 0.136 nan 8.230 nan 0.000 0.454 86 P HA 0.009 nan 4.420 nan 0.000 0.272 86 P C 0.058 177.528 177.300 0.283 0.000 1.240 86 P CA -0.272 63.022 63.100 0.323 0.000 0.791 86 P CB 0.817 32.638 31.700 0.201 0.000 0.978 87 E N 0.414 120.587 120.200 -0.045 0.000 2.110 87 E HA -0.142 4.208 4.350 0.001 0.000 0.193 87 E C -0.330 176.099 176.600 -0.285 0.000 0.988 87 E CA 0.994 57.050 56.400 -0.574 0.000 0.804 87 E CB 0.017 29.386 29.700 -0.551 0.000 0.745 87 E HN 0.420 nan 8.360 nan 0.000 0.458 88 W N 0.470 121.744 121.300 -0.043 0.000 2.478 88 W HA 0.386 5.047 4.660 0.001 0.000 0.318 88 W C -0.483 176.046 176.519 0.017 0.000 1.062 88 W CA -0.818 56.515 57.345 -0.019 0.000 1.210 88 W CB 1.549 30.946 29.460 -0.105 0.000 1.325 88 W HN -0.185 nan 8.180 nan 0.000 0.496 89 V N 0.311 120.383 119.914 0.264 0.000 3.160 89 V HA 0.687 4.807 4.120 0.001 0.000 0.310 89 V C -0.621 175.537 176.094 0.107 0.000 1.181 89 V CA -1.847 60.538 62.300 0.141 0.000 1.047 89 V CB 2.067 33.932 31.823 0.069 0.000 1.068 89 V HN 0.570 nan 8.190 nan 0.000 0.441 90 R N 0.196 120.705 120.500 0.015 0.000 2.787 90 R HA 0.857 5.197 4.340 0.001 0.000 0.271 90 R C -0.992 175.187 176.300 -0.201 0.000 0.993 90 R CA -0.600 55.475 56.100 -0.042 0.000 0.993 90 R CB 2.218 32.489 30.300 -0.050 0.000 1.155 90 R HN 0.979 nan 8.270 nan 0.000 0.486 91 V N -1.241 118.535 119.914 -0.231 0.000 2.667 91 V HA 0.995 5.115 4.120 0.001 0.000 0.308 91 V C -0.033 175.872 176.094 -0.316 0.000 1.048 91 V CA -0.428 61.619 62.300 -0.422 0.000 0.928 91 V CB 1.620 33.163 31.823 -0.466 0.000 1.004 91 V HN 0.907 nan 8.190 nan 0.000 0.444 92 G N 2.370 110.643 108.800 -0.878 0.000 2.645 92 G HA2 0.661 4.621 3.960 0.001 0.000 0.292 92 G HA3 0.661 4.621 3.960 0.001 0.000 0.292 92 G C -1.867 172.514 174.900 -0.865 0.000 1.415 92 G CA -1.038 43.598 45.100 -0.773 0.000 0.785 92 G HN 0.871 nan 8.290 nan 0.000 0.483 93 L N 0.376 121.216 121.223 -0.639 0.000 2.346 93 L HA 0.793 5.133 4.340 0.001 0.000 0.274 93 L C 0.011 176.816 176.870 -0.108 0.000 1.007 93 L CA -0.876 53.664 54.840 -0.501 0.000 0.818 93 L CB 2.204 43.722 42.059 -0.902 0.000 1.284 93 L HN 0.553 nan 8.230 nan 0.000 0.424 94 S N 1.128 116.771 115.700 -0.095 0.000 2.549 94 S HA 0.943 5.413 4.470 0.001 0.000 0.280 94 S C -1.289 173.210 174.600 -0.168 0.000 1.109 94 S CA -0.239 57.881 58.200 -0.133 0.000 0.905 94 S CB 1.993 65.024 63.200 -0.282 0.000 1.081 94 S HN 0.790 nan 8.310 nan 0.000 0.477 95 A N 1.793 124.524 122.820 -0.147 0.000 2.609 95 A HA 0.913 5.233 4.320 0.001 0.000 0.291 95 A C -0.743 176.788 177.584 -0.088 0.000 1.096 95 A CA -0.422 51.550 52.037 -0.109 0.000 0.684 95 A CB 1.380 20.323 19.000 -0.095 0.000 1.282 95 A HN 1.556 nan 8.150 nan 0.000 0.412 96 S N -0.620 115.046 115.700 -0.056 0.000 2.607 96 S HA 0.923 5.393 4.470 0.001 0.000 0.273 96 S C -0.312 174.271 174.600 -0.029 0.000 1.148 96 S CA 0.120 58.290 58.200 -0.050 0.000 0.833 96 S CB 1.502 64.670 63.200 -0.055 0.000 1.130 96 S HN 2.071 nan 8.310 nan 0.000 0.470 97 T N -2.157 112.374 114.554 -0.040 0.000 2.864 97 T HA 0.949 5.299 4.350 0.001 0.000 0.289 97 T C 0.381 175.034 174.700 -0.077 0.000 1.082 97 T CA -0.238 61.838 62.100 -0.041 0.000 1.009 97 T CB 1.216 70.067 68.868 -0.027 0.000 1.234 97 T HN 1.369 nan 8.240 nan 0.000 0.526 98 G N -0.476 108.255 108.800 -0.116 0.000 3.321 98 G HA2 0.447 4.407 3.960 0.001 0.000 0.169 98 G HA3 0.447 4.407 3.960 0.001 0.000 0.169 98 G C 0.275 175.036 174.900 -0.233 0.000 1.153 98 G CA -0.056 44.942 45.100 -0.170 0.000 1.007 98 G HN 0.796 nan 8.290 nan 0.000 0.668 99 L N -0.358 120.642 121.223 -0.372 0.000 2.141 99 L HA 0.321 4.662 4.340 0.001 0.000 0.209 99 L C 0.383 176.800 176.870 -0.755 0.000 1.094 99 L CA 1.059 55.559 54.840 -0.568 0.000 0.763 99 L CB -0.612 41.011 42.059 -0.727 0.000 0.908 99 L HN 0.358 nan 8.230 nan 0.000 0.437 100 Y N 0.090 120.295 120.300 -0.159 0.000 2.568 100 Y HA 0.563 5.115 4.550 0.002 0.000 0.327 100 Y C 0.306 176.162 175.900 -0.074 0.000 1.163 100 Y CA -1.186 56.861 58.100 -0.088 0.000 1.219 100 Y CB 0.782 39.212 38.460 -0.052 0.000 1.308 100 Y HN -0.045 nan 8.280 nan 0.000 0.503 101 K N 0.027 120.512 120.400 0.142 0.000 2.499 101 K HA 0.762 5.082 4.320 0.001 0.000 0.277 101 K C -1.726 174.928 176.600 0.089 0.000 1.025 101 K CA -0.996 55.333 56.287 0.071 0.000 0.900 101 K CB 3.368 35.888 32.500 0.034 0.000 1.494 101 K HN 0.810 nan 8.250 nan 0.000 0.442 102 E N -0.284 119.958 120.200 0.070 0.000 2.392 102 E HA 0.132 4.483 4.350 0.001 0.000 0.281 102 E C -1.298 175.344 176.600 0.071 0.000 1.088 102 E CA -0.942 55.507 56.400 0.082 0.000 0.850 102 E CB 1.172 30.937 29.700 0.108 0.000 1.267 102 E HN 0.709 nan 8.360 nan 0.000 0.438 103 T N -0.234 114.369 114.554 0.081 0.000 2.919 103 T HA 0.304 4.655 4.350 0.001 0.000 0.302 103 T C -0.032 174.729 174.700 0.103 0.000 1.031 103 T CA -0.419 61.728 62.100 0.078 0.000 1.127 103 T CB 0.062 68.981 68.868 0.086 0.000 0.952 103 T HN 0.517 nan 8.240 nan 0.000 0.540 104 N N 1.181 119.924 118.700 0.072 0.000 2.818 104 N HA 0.241 4.981 4.740 0.001 0.000 0.301 104 N C -1.033 174.514 175.510 0.061 0.000 1.821 104 N CA -0.492 52.601 53.050 0.072 0.000 0.930 104 N CB 0.898 39.391 38.487 0.011 0.000 1.263 104 N HN 0.585 nan 8.380 nan 0.000 0.487 105 T N 1.442 116.070 114.554 0.124 0.000 2.749 105 T HA 0.288 4.638 4.350 0.001 0.000 0.295 105 T C 0.236 175.036 174.700 0.166 0.000 0.936 105 T CA -0.178 61.983 62.100 0.102 0.000 1.060 105 T CB 0.875 69.816 68.868 0.121 0.000 0.904 105 T HN 0.102 nan 8.240 nan 0.000 0.500 106 I N 4.736 125.350 120.570 0.074 0.000 2.321 106 I HA 0.218 4.388 4.170 0.001 0.000 0.291 106 I C 0.522 176.800 176.117 0.268 0.000 0.998 106 I CA -0.541 60.860 61.300 0.167 0.000 1.227 106 I CB 1.378 39.357 38.000 -0.034 0.000 1.368 106 I HN 0.551 nan 8.210 nan 0.000 0.466 107 L N 4.614 126.070 121.223 0.388 0.000 2.463 107 L HA 0.119 4.459 4.340 0.001 0.000 0.219 107 L C 0.801 177.991 176.870 0.534 0.000 1.088 107 L CA 0.656 55.738 54.840 0.404 0.000 0.849 107 L CB -0.139 42.072 42.059 0.253 0.000 1.012 107 L HN 0.797 nan 8.230 nan 0.000 0.468 108 S N -2.819 113.235 115.700 0.591 0.000 2.567 108 S HA 0.566 5.037 4.470 0.001 0.000 0.270 108 S C -2.094 172.957 174.600 0.752 0.000 1.152 108 S CA -0.764 57.762 58.200 0.543 0.000 0.835 108 S CB 1.720 65.108 63.200 0.314 0.000 1.115 108 S HN 0.085 nan 8.310 nan 0.000 0.459 109 W N 2.257 123.848 121.300 0.485 0.000 3.615 109 W HA 0.658 5.318 4.660 0.001 0.000 0.319 109 W C -1.337 175.435 176.519 0.421 0.000 1.172 109 W CA -0.155 57.519 57.345 0.548 0.000 1.240 109 W CB 1.351 31.251 29.460 0.732 0.000 1.313 109 W HN 1.313 nan 8.180 nan 0.000 0.487 110 S N 4.434 120.279 115.700 0.242 0.000 2.632 110 S HA 0.914 5.384 4.470 0.001 0.000 0.289 110 S C -1.584 172.764 174.600 -0.419 0.000 1.115 110 S CA -0.655 57.391 58.200 -0.256 0.000 0.889 110 S CB 2.877 66.032 63.200 -0.075 0.000 1.116 110 S HN 0.760 nan 8.310 nan 0.000 0.486 111 F N 0.163 119.468 119.950 -1.075 0.000 2.628 111 F HA 0.652 5.179 4.527 0.000 0.000 0.309 111 F C -1.444 174.000 175.800 -0.593 0.000 1.108 111 F CA 0.016 57.479 58.000 -0.894 0.000 0.971 111 F CB 1.994 40.140 39.000 -1.424 0.000 1.279 111 F HN 0.772 nan 8.300 nan 0.000 0.441 112 T N 3.321 117.220 114.554 -1.092 0.000 2.921 112 T HA 0.597 4.947 4.350 0.001 0.000 0.297 112 T C -1.321 172.850 174.700 -0.881 0.000 1.013 112 T CA -0.804 60.877 62.100 -0.698 0.000 0.990 112 T CB 1.535 70.219 68.868 -0.307 0.000 1.023 112 T HN 0.676 nan 8.240 nan 0.000 0.447 113 S N 2.883 118.308 115.700 -0.459 0.000 2.521 113 S HA 0.799 5.269 4.470 0.001 0.000 0.295 113 S C -1.124 173.468 174.600 -0.012 0.000 1.098 113 S CA -1.047 57.083 58.200 -0.118 0.000 0.999 113 S CB 1.833 65.140 63.200 0.179 0.000 1.034 113 S HN 0.578 nan 8.310 nan 0.000 0.483 114 K N 1.838 122.249 120.400 0.018 0.000 2.422 114 K HA 0.549 4.870 4.320 0.001 0.000 0.251 114 K C -1.514 175.100 176.600 0.022 0.000 0.933 114 K CA -0.677 55.617 56.287 0.013 0.000 0.798 114 K CB 2.152 34.645 32.500 -0.012 0.000 1.238 114 K HN 0.600 nan 8.250 nan 0.000 0.428 115 L N 3.097 124.319 121.223 -0.003 0.000 2.319 115 L HA 0.436 4.777 4.340 0.001 0.000 0.281 115 L C -0.591 176.269 176.870 -0.016 0.000 1.005 115 L CA -0.757 54.065 54.840 -0.029 0.000 0.828 115 L CB 1.319 43.309 42.059 -0.115 0.000 1.227 115 L HN 0.376 nan 8.230 nan 0.000 0.415 116 K N 2.662 123.055 120.400 -0.011 0.000 2.316 116 K HA 0.380 4.700 4.320 0.001 0.000 0.267 116 K C 0.025 176.614 176.600 -0.019 0.000 1.025 116 K CA -0.361 55.919 56.287 -0.012 0.000 0.896 116 K CB 1.854 34.343 32.500 -0.018 0.000 1.124 116 K HN 0.665 nan 8.250 nan 0.000 0.451 117 S N 1.751 117.441 115.700 -0.017 0.000 2.646 117 S HA 0.060 4.530 4.470 0.001 0.000 0.273 117 S C 1.198 175.786 174.600 -0.021 0.000 1.168 117 S CA -0.039 58.153 58.200 -0.014 0.000 1.013 117 S CB 0.414 63.609 63.200 -0.007 0.000 1.098 117 S HN 0.814 nan 8.310 nan 0.000 0.544 118 N N 1.200 119.892 118.700 -0.014 0.000 1.537 118 N HA -0.319 4.421 4.740 0.001 0.000 0.124 118 N C 1.206 176.694 175.510 -0.037 0.000 0.519 118 N CA 2.102 55.140 53.050 -0.019 0.000 0.800 118 N CB -1.243 37.238 38.487 -0.010 0.000 0.746 118 N HN 0.553 nan 8.380 nan 0.000 1.327 119 S N -1.265 114.412 115.700 -0.037 0.000 2.218 119 S HA 0.200 4.671 4.470 0.001 0.000 0.225 119 S C 0.677 175.223 174.600 -0.090 0.000 1.243 119 S CA -0.056 58.114 58.200 -0.051 0.000 1.057 119 S CB -0.089 63.093 63.200 -0.031 0.000 0.985 119 S HN 0.610 nan 8.310 nan 0.000 0.434 120 T N 0.269 114.772 114.554 -0.085 0.000 2.652 120 T HA 0.005 4.356 4.350 0.001 0.000 0.345 120 T C 0.730 175.359 174.700 -0.118 0.000 1.051 120 T CA 0.186 62.204 62.100 -0.136 0.000 1.021 120 T CB -0.432 68.406 68.868 -0.050 0.000 1.141 120 T HN 0.533 nan 8.240 nan 0.000 0.518 121 H N 0.709 119.774 119.070 -0.009 0.000 2.738 121 H HA 0.003 4.559 4.556 0.001 0.000 0.289 121 H C 0.270 175.596 175.328 -0.004 0.000 1.106 121 H CA 0.339 56.381 56.048 -0.010 0.000 1.225 121 H CB -0.882 28.873 29.762 -0.013 0.000 1.292 121 H HN 0.547 nan 8.280 nan 0.000 0.651 122 E N 0.899 121.134 120.200 0.059 0.000 2.168 122 E HA 0.114 4.465 4.350 0.001 0.000 0.254 122 E C -0.256 176.367 176.600 0.038 0.000 1.228 122 E CA 0.062 56.490 56.400 0.046 0.000 0.956 122 E CB 0.206 29.924 29.700 0.029 0.000 1.031 122 E HN -0.015 nan 8.360 nan 0.000 0.441 123 T N 3.201 117.787 114.554 0.055 0.000 2.912 123 T HA 0.405 4.755 4.350 0.001 0.000 0.299 123 T C -0.718 174.010 174.700 0.046 0.000 1.052 123 T CA -1.022 61.106 62.100 0.047 0.000 0.996 123 T CB 1.022 69.935 68.868 0.074 0.000 1.070 123 T HN 0.297 nan 8.240 nan 0.000 0.465 124 N N 1.295 120.017 118.700 0.036 0.000 2.443 124 N HA 0.822 5.563 4.740 0.001 0.000 0.295 124 N C -0.906 174.634 175.510 0.050 0.000 1.076 124 N CA -0.544 52.539 53.050 0.055 0.000 0.919 124 N CB 1.742 40.269 38.487 0.067 0.000 1.176 124 N HN 0.860 nan 8.380 nan 0.000 0.487 125 A N 0.842 123.704 122.820 0.070 0.000 2.549 125 A HA 0.732 5.052 4.320 0.001 0.000 0.297 125 A C -1.819 175.826 177.584 0.103 0.000 1.061 125 A CA -0.516 51.557 52.037 0.061 0.000 0.690 125 A CB 1.164 20.181 19.000 0.028 0.000 1.287 125 A HN 0.524 nan 8.150 nan 0.000 0.402 126 L N 1.483 122.772 121.223 0.111 0.000 2.436 126 L HA 0.812 5.152 4.340 0.001 0.000 0.268 126 L C -1.151 175.776 176.870 0.094 0.000 0.974 126 L CA -0.107 54.828 54.840 0.158 0.000 0.826 126 L CB 1.999 44.222 42.059 0.272 0.000 1.291 126 L HN 0.958 nan 8.230 nan 0.000 0.406 127 H N 4.116 123.150 119.070 -0.060 0.000 2.771 127 H HA 0.749 5.305 4.556 0.000 0.000 0.361 127 H C -1.734 173.464 175.328 -0.217 0.000 1.108 127 H CA -0.684 55.233 56.048 -0.220 0.000 1.201 127 H CB 1.409 31.053 29.762 -0.197 0.000 1.681 127 H HN 0.499 nan 8.280 nan 0.000 0.534 128 F N 2.868 122.188 119.950 -1.049 0.000 2.599 128 F HA 0.627 5.154 4.527 0.000 0.000 0.311 128 F C -1.513 173.536 175.800 -1.252 0.000 1.076 128 F CA -1.382 55.907 58.000 -1.185 0.000 0.937 128 F CB 1.779 40.004 39.000 -1.292 0.000 1.282 128 F HN 0.600 nan 8.300 nan 0.000 0.460 129 M N 3.384 122.505 119.600 -0.799 0.000 2.271 129 M HA 0.617 5.097 4.480 0.001 0.000 0.285 129 M C -2.535 173.430 176.300 -0.559 0.000 1.059 129 M CA -0.342 54.647 55.300 -0.519 0.000 0.940 129 M CB 1.790 34.237 32.600 -0.254 0.000 1.636 129 M HN 0.669 nan 8.290 nan 0.000 0.460 130 F N 4.037 123.949 119.950 -0.063 0.000 2.427 130 F HA 0.459 4.986 4.527 0.000 0.000 0.348 130 F C 0.631 176.291 175.800 -0.234 0.000 1.125 130 F CA -0.636 57.206 58.000 -0.264 0.000 0.989 130 F CB 1.120 39.743 39.000 -0.629 0.000 1.165 130 F HN 0.604 nan 8.300 nan 0.000 0.442 131 N N 1.060 119.743 118.700 -0.029 0.000 2.250 131 N HA 0.068 4.808 4.740 0.001 0.000 0.190 131 N C -0.209 175.299 175.510 -0.004 0.000 1.116 131 N CA 0.303 53.364 53.050 0.018 0.000 0.881 131 N CB 0.476 38.989 38.487 0.043 0.000 1.006 131 N HN 0.506 nan 8.380 nan 0.000 0.491 132 Q N 0.021 119.771 119.800 -0.082 0.000 2.331 132 Q HA 0.377 4.717 4.340 0.001 0.000 0.272 132 Q C -1.157 174.760 176.000 -0.138 0.000 1.062 132 Q CA -0.430 55.363 55.803 -0.016 0.000 0.806 132 Q CB 1.721 30.491 28.738 0.052 0.000 1.312 132 Q HN -0.017 nan 8.270 nan 0.000 0.431 133 F N 0.718 120.751 119.950 0.138 0.000 2.425 133 F HA 0.510 5.037 4.527 0.001 0.000 0.331 133 F C 0.900 176.738 175.800 0.064 0.000 1.085 133 F CA -0.453 57.594 58.000 0.079 0.000 1.028 133 F CB 1.593 40.604 39.000 0.018 0.000 1.177 133 F HN 0.352 nan 8.300 nan 0.000 0.487 134 S N 1.261 117.092 115.700 0.218 0.000 2.638 134 S HA 0.346 4.817 4.470 0.001 0.000 0.298 134 S C 0.905 175.570 174.600 0.109 0.000 1.111 134 S CA -1.047 57.235 58.200 0.136 0.000 1.027 134 S CB 1.962 65.222 63.200 0.099 0.000 1.064 134 S HN 0.753 nan 8.310 nan 0.000 0.525 135 K N 0.218 120.663 120.400 0.074 0.000 2.089 135 K HA -0.208 4.112 4.320 0.001 0.000 0.210 135 K C -0.162 176.459 176.600 0.035 0.000 1.048 135 K CA 2.055 58.371 56.287 0.048 0.000 0.926 135 K CB -0.264 32.258 32.500 0.036 0.000 0.714 135 K HN 0.771 nan 8.250 nan 0.000 0.448 136 D N 0.757 121.178 120.400 0.035 0.000 2.458 136 D HA 0.049 4.689 4.640 0.001 0.000 0.258 136 D C -1.386 174.930 176.300 0.026 0.000 1.134 136 D CA -0.383 53.628 54.000 0.020 0.000 0.915 136 D CB 0.969 41.775 40.800 0.010 0.000 1.028 136 D HN -0.068 nan 8.370 nan 0.000 0.508 137 Q N 2.948 122.767 119.800 0.031 0.000 2.503 137 Q HA 0.223 4.563 4.340 0.001 0.000 0.227 137 Q C 0.596 176.600 176.000 0.006 0.000 1.109 137 Q CA -0.152 55.679 55.803 0.045 0.000 0.922 137 Q CB 0.701 29.479 28.738 0.066 0.000 1.249 137 Q HN 0.312 nan 8.270 nan 0.000 0.530 138 K N 1.361 121.746 120.400 -0.024 0.000 2.362 138 K HA -0.098 4.222 4.320 0.001 0.000 0.200 138 K C 0.108 176.581 176.600 -0.213 0.000 1.046 138 K CA 1.219 57.438 56.287 -0.113 0.000 0.952 138 K CB 0.410 32.826 32.500 -0.139 0.000 0.753 138 K HN 0.602 nan 8.250 nan 0.000 0.466 139 D N 0.080 120.414 120.400 -0.111 0.000 2.342 139 D HA 0.030 4.670 4.640 0.001 0.000 0.221 139 D C 0.181 176.414 176.300 -0.111 0.000 1.101 139 D CA 0.050 53.938 54.000 -0.187 0.000 0.837 139 D CB -0.034 40.726 40.800 -0.067 0.000 0.938 139 D HN 0.030 nan 8.370 nan 0.000 0.508 140 L N 0.427 121.648 121.223 -0.004 0.000 2.346 140 L HA 0.473 4.814 4.340 0.001 0.000 0.274 140 L C -0.225 176.688 176.870 0.072 0.000 1.007 140 L CA -1.112 53.745 54.840 0.029 0.000 0.818 140 L CB 2.496 44.554 42.059 -0.001 0.000 1.284 140 L HN -0.205 nan 8.230 nan 0.000 0.424 141 I N 4.101 124.703 120.570 0.053 0.000 2.297 141 I HA 0.265 4.436 4.170 0.001 0.000 0.291 141 I C -0.341 175.779 176.117 0.003 0.000 1.033 141 I CA -0.195 61.119 61.300 0.024 0.000 1.253 141 I CB 0.865 38.833 38.000 -0.052 0.000 1.396 141 I HN 0.310 nan 8.210 nan 0.000 0.476 142 L N 7.306 128.525 121.223 -0.007 0.000 2.289 142 L HA 0.451 4.791 4.340 0.001 0.000 0.285 142 L C -0.180 176.670 176.870 -0.032 0.000 1.049 142 L CA -0.437 54.386 54.840 -0.029 0.000 0.804 142 L CB 0.976 43.012 42.059 -0.039 0.000 1.195 142 L HN 0.581 nan 8.230 nan 0.000 0.428 143 Q N 1.444 121.219 119.800 -0.041 0.000 2.377 143 Q HA 0.606 4.946 4.340 0.001 0.000 0.271 143 Q C 0.444 176.409 176.000 -0.059 0.000 1.077 143 Q CA -0.200 55.575 55.803 -0.047 0.000 0.820 143 Q CB 2.534 31.245 28.738 -0.045 0.000 1.347 143 Q HN 0.817 nan 8.270 nan 0.000 0.444 144 G N 2.056 110.822 108.800 -0.058 0.000 2.583 144 G HA2 -0.319 3.642 3.960 0.001 0.000 0.292 144 G HA3 -0.319 3.642 3.960 0.001 0.000 0.292 144 G C -0.027 174.839 174.900 -0.056 0.000 1.203 144 G CA 0.395 45.459 45.100 -0.061 0.000 0.987 144 G HN 0.738 nan 8.290 nan 0.000 0.554 145 D N 1.989 122.353 120.400 -0.060 0.000 2.340 145 D HA 0.439 5.079 4.640 0.001 0.000 0.220 145 D C 1.443 177.706 176.300 -0.061 0.000 1.039 145 D CA 0.911 54.879 54.000 -0.055 0.000 0.866 145 D CB -0.177 40.592 40.800 -0.052 0.000 0.913 145 D HN 0.857 nan 8.370 nan 0.000 0.523 146 A N 1.022 123.798 122.820 -0.073 0.000 2.477 146 A HA 0.423 4.744 4.320 0.001 0.000 0.246 146 A C 0.775 178.309 177.584 -0.082 0.000 1.078 146 A CA 0.109 52.091 52.037 -0.091 0.000 0.770 146 A CB 0.080 19.016 19.000 -0.107 0.000 1.011 146 A HN 0.161 nan 8.150 nan 0.000 0.494 147 T N -0.686 113.812 114.554 -0.093 0.000 2.903 147 T HA 0.762 5.112 4.350 0.001 0.000 0.299 147 T C -0.292 174.345 174.700 -0.105 0.000 1.093 147 T CA -0.102 61.952 62.100 -0.077 0.000 1.002 147 T CB 1.473 70.312 68.868 -0.049 0.000 1.127 147 T HN 1.107 nan 8.240 nan 0.000 0.488 148 T N -0.916 113.595 114.554 -0.072 0.000 2.940 148 T HA 0.845 5.196 4.350 0.001 0.000 0.288 148 T C 0.277 174.982 174.700 0.009 0.000 1.033 148 T CA -0.768 61.300 62.100 -0.052 0.000 1.033 148 T CB 1.559 70.428 68.868 0.001 0.000 1.079 148 T HN 1.183 nan 8.240 nan 0.000 0.496 149 G N -0.242 108.587 108.800 0.048 0.000 2.574 149 G HA2 0.492 4.453 3.960 0.001 0.000 0.299 149 G HA3 0.492 4.453 3.960 0.001 0.000 0.299 149 G C 0.848 175.795 174.900 0.078 0.000 1.298 149 G CA -0.257 44.874 45.100 0.052 0.000 0.952 149 G HN 0.937 nan 8.290 nan 0.000 0.477 150 T N -1.778 112.812 114.554 0.060 0.000 2.929 150 T HA -0.168 4.182 4.350 0.001 0.000 0.271 150 T C 1.557 176.300 174.700 0.072 0.000 1.085 150 T CA 1.958 64.095 62.100 0.062 0.000 1.125 150 T CB -0.255 68.641 68.868 0.045 0.000 0.874 150 T HN 0.529 nan 8.240 nan 0.000 0.494 151 D N 1.265 121.709 120.400 0.073 0.000 2.378 151 D HA 0.157 4.797 4.640 0.001 0.000 0.222 151 D C 1.710 178.078 176.300 0.113 0.000 0.980 151 D CA 0.753 54.801 54.000 0.080 0.000 0.907 151 D CB -1.009 39.832 40.800 0.068 0.000 0.899 151 D HN 0.668 nan 8.370 nan 0.000 0.527 152 G N -0.589 108.298 108.800 0.144 0.000 2.175 152 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 152 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 152 G C -0.009 175.093 174.900 0.338 0.000 0.982 152 G CA 0.012 45.236 45.100 0.205 0.000 0.641 152 G HN 0.441 nan 8.290 nan 0.000 0.527 153 N N -0.439 118.411 118.700 0.250 0.000 2.459 153 N HA 0.677 5.417 4.740 0.001 0.000 0.288 153 N C -0.646 174.832 175.510 -0.054 0.000 1.186 153 N CA -0.675 52.504 53.050 0.215 0.000 0.917 153 N CB 1.771 40.332 38.487 0.123 0.000 1.219 153 N HN 0.319 nan 8.380 nan 0.000 0.525 154 L N 1.109 122.077 121.223 -0.425 0.000 2.276 154 L HA 0.345 4.685 4.340 0.001 0.000 0.286 154 L C -0.437 176.258 176.870 -0.292 0.000 1.024 154 L CA -0.221 54.245 54.840 -0.623 0.000 0.826 154 L CB 0.390 41.678 42.059 -1.284 0.000 1.211 154 L HN 0.296 nan 8.230 nan 0.000 0.422 155 E N 6.010 126.103 120.200 -0.178 0.000 2.044 155 E HA 0.137 4.487 4.350 0.001 0.000 0.282 155 E C 0.852 177.380 176.600 -0.120 0.000 1.031 155 E CA -0.090 56.249 56.400 -0.102 0.000 0.824 155 E CB 1.434 31.101 29.700 -0.055 0.000 1.076 155 E HN 0.782 nan 8.360 nan 0.000 0.395 156 L N 1.653 122.802 121.223 -0.123 0.000 2.093 156 L HA -0.110 4.230 4.340 0.001 0.000 0.208 156 L C 1.359 178.174 176.870 -0.092 0.000 1.085 156 L CA 1.195 55.957 54.840 -0.131 0.000 0.755 156 L CB -0.173 41.798 42.059 -0.148 0.000 0.904 156 L HN 0.413 nan 8.230 nan 0.000 0.435 157 T N -3.268 111.248 114.554 -0.064 0.000 2.942 157 T HA 0.354 4.705 4.350 0.001 0.000 0.289 157 T C -0.113 174.566 174.700 -0.036 0.000 1.044 157 T CA -0.918 61.153 62.100 -0.049 0.000 1.023 157 T CB 2.030 70.876 68.868 -0.037 0.000 1.123 157 T HN -0.035 nan 8.240 nan 0.000 0.512 158 R N 0.528 121.009 120.500 -0.032 0.000 2.522 158 R HA 0.456 4.796 4.340 0.001 0.000 0.284 158 R C -1.188 175.105 176.300 -0.012 0.000 1.032 158 R CA -0.109 55.976 56.100 -0.024 0.000 1.049 158 R CB 0.002 30.287 30.300 -0.025 0.000 0.956 158 R HN 0.544 nan 8.270 nan 0.000 0.422 159 V N 3.909 123.818 119.914 -0.008 0.000 2.709 159 V HA 0.191 4.311 4.120 0.001 0.000 0.308 159 V C 0.023 176.118 176.094 0.001 0.000 1.062 159 V CA -0.818 61.483 62.300 0.002 0.000 0.901 159 V CB 1.948 33.777 31.823 0.009 0.000 1.003 159 V HN 1.033 nan 8.190 nan 0.000 0.425 160 S N 2.755 118.457 115.700 0.004 0.000 2.596 160 S HA 0.102 4.572 4.470 0.001 0.000 0.260 160 S C 1.554 176.158 174.600 0.007 0.000 1.336 160 S CA 0.216 58.418 58.200 0.004 0.000 0.993 160 S CB 1.041 64.244 63.200 0.004 0.000 0.923 160 S HN 1.147 nan 8.310 nan 0.000 0.567 161 S N 1.702 117.406 115.700 0.006 0.000 2.374 161 S HA -0.239 4.232 4.470 0.001 0.000 0.227 161 S C 1.452 176.059 174.600 0.012 0.000 1.037 161 S CA 1.274 59.480 58.200 0.009 0.000 1.024 161 S CB -1.163 62.041 63.200 0.007 0.000 0.861 161 S HN 0.897 nan 8.310 nan 0.000 0.456 162 N N 1.804 120.511 118.700 0.011 0.000 2.571 162 N HA 0.095 4.836 4.740 0.001 0.000 0.189 162 N C 1.351 176.870 175.510 0.016 0.000 1.154 162 N CA 0.839 53.897 53.050 0.012 0.000 0.907 162 N CB -0.576 37.917 38.487 0.010 0.000 0.977 162 N HN 0.735 nan 8.380 nan 0.000 0.449 163 G N -0.139 108.672 108.800 0.017 0.000 2.176 163 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 163 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 163 G C -0.076 174.838 174.900 0.023 0.000 0.979 163 G CA 0.295 45.408 45.100 0.022 0.000 0.641 163 G HN 0.566 nan 8.290 nan 0.000 0.530 164 S N 2.745 118.456 115.700 0.018 0.000 2.474 164 S HA 0.570 5.040 4.470 0.001 0.000 0.276 164 S C -1.540 173.070 174.600 0.018 0.000 1.227 164 S CA -0.838 57.374 58.200 0.019 0.000 1.050 164 S CB 1.145 64.354 63.200 0.015 0.000 0.939 164 S HN 0.331 nan 8.310 nan 0.000 0.490 165 P HA 0.175 nan 4.420 nan 0.000 0.272 165 P C -1.042 176.265 177.300 0.012 0.000 1.223 165 P CA -0.410 62.702 63.100 0.020 0.000 0.784 165 P CB 0.534 32.254 31.700 0.033 0.000 0.923 166 Q N 0.537 120.338 119.800 0.001 0.000 2.306 166 Q HA 0.523 4.864 4.340 0.001 0.000 0.265 166 Q C 0.676 176.664 176.000 -0.020 0.000 1.022 166 Q CA -0.580 55.217 55.803 -0.010 0.000 0.853 166 Q CB 1.805 30.533 28.738 -0.016 0.000 1.327 166 Q HN 0.560 nan 8.270 nan 0.000 0.449 167 G N 0.033 108.813 108.800 -0.033 0.000 2.621 167 G HA2 0.288 4.248 3.960 0.001 0.000 0.271 167 G HA3 0.288 4.248 3.960 0.001 0.000 0.271 167 G C -0.192 174.671 174.900 -0.062 0.000 1.236 167 G CA -0.222 44.844 45.100 -0.057 0.000 0.958 167 G HN 0.666 nan 8.290 nan 0.000 0.512 168 S N -1.865 113.788 115.700 -0.079 0.000 3.581 168 S HA -0.178 4.292 4.470 0.001 0.000 0.354 168 S C 0.435 174.999 174.600 -0.060 0.000 1.059 168 S CA 1.003 59.159 58.200 -0.074 0.000 1.060 168 S CB -1.553 61.605 63.200 -0.070 0.000 0.908 168 S HN 1.049 nan 8.310 nan 0.000 0.475 169 S N -0.318 115.348 115.700 -0.057 0.000 2.537 169 S HA 0.826 5.296 4.470 0.001 0.000 0.301 169 S C -0.549 174.015 174.600 -0.060 0.000 1.092 169 S CA -0.222 57.946 58.200 -0.053 0.000 1.048 169 S CB 2.027 65.201 63.200 -0.043 0.000 1.053 169 S HN 0.811 nan 8.310 nan 0.000 0.501 170 V N 3.009 122.883 119.914 -0.066 0.000 2.851 170 V HA 0.911 5.032 4.120 0.001 0.000 0.307 170 V C -0.299 175.744 176.094 -0.085 0.000 1.129 170 V CA 0.360 62.612 62.300 -0.080 0.000 0.932 170 V CB 1.635 33.405 31.823 -0.088 0.000 1.024 170 V HN 1.155 nan 8.190 nan 0.000 0.426 171 G N 5.292 114.033 108.800 -0.099 0.000 2.720 171 G HA2 0.808 4.768 3.960 0.001 0.000 0.295 171 G HA3 0.808 4.768 3.960 0.001 0.000 0.295 171 G C -1.730 173.103 174.900 -0.112 0.000 1.437 171 G CA -0.904 44.137 45.100 -0.098 0.000 0.886 171 G HN 0.867 nan 8.290 nan 0.000 0.509 172 R N -0.518 119.927 120.500 -0.092 0.000 2.774 172 R HA 0.843 5.183 4.340 0.001 0.000 0.272 172 R C -0.930 175.336 176.300 -0.056 0.000 1.000 172 R CA -0.937 55.127 56.100 -0.059 0.000 0.906 172 R CB 2.446 32.756 30.300 0.016 0.000 1.227 172 R HN 0.901 nan 8.270 nan 0.000 0.468 173 A N 1.897 124.677 122.820 -0.067 0.000 2.353 173 A HA 0.685 5.005 4.320 0.001 0.000 0.299 173 A C -1.421 176.177 177.584 0.024 0.000 1.089 173 A CA -0.621 51.389 52.037 -0.044 0.000 0.736 173 A CB 0.799 19.737 19.000 -0.104 0.000 1.195 173 A HN 0.416 nan 8.150 nan 0.000 0.447 174 L N 1.984 123.255 121.223 0.080 0.000 2.334 174 L HA 0.563 4.904 4.340 0.001 0.000 0.276 174 L C -0.148 176.826 176.870 0.173 0.000 1.014 174 L CA -0.405 54.498 54.840 0.106 0.000 0.815 174 L CB 1.363 43.421 42.059 -0.001 0.000 1.268 174 L HN 0.701 nan 8.230 nan 0.000 0.428 175 F N 0.971 120.947 119.950 0.043 0.000 2.518 175 F HA 0.017 4.544 4.527 0.001 0.000 0.359 175 F C 1.092 176.856 175.800 -0.060 0.000 1.118 175 F CA 0.164 58.062 58.000 -0.169 0.000 1.287 175 F CB 0.467 39.107 39.000 -0.600 0.000 1.132 175 F HN 0.483 nan 8.300 nan 0.000 0.587 176 Y N 4.051 123.753 120.300 -0.996 0.000 2.181 176 Y HA 0.022 4.572 4.550 0.001 0.000 0.288 176 Y C 1.239 176.895 175.900 -0.407 0.000 1.146 176 Y CA 1.384 59.122 58.100 -0.603 0.000 1.164 176 Y CB -0.425 37.678 38.460 -0.596 0.000 0.982 176 Y HN 0.575 nan 8.280 nan 0.000 0.515 177 A N 1.187 123.809 122.820 -0.329 0.000 2.363 177 A HA 0.362 4.682 4.320 0.001 0.000 0.270 177 A C -2.429 175.260 177.584 0.176 0.000 1.121 177 A CA -1.523 50.548 52.037 0.056 0.000 0.800 177 A CB -0.354 18.815 19.000 0.280 0.000 1.052 177 A HN 0.150 nan 8.150 nan 0.000 0.493 178 P HA 0.218 nan 4.420 nan 0.000 0.268 178 P C -0.750 176.833 177.300 0.472 0.000 1.208 178 P CA 0.046 63.301 63.100 0.259 0.000 0.777 178 P CB 0.545 32.347 31.700 0.170 0.000 0.875 179 V N 2.344 122.520 119.914 0.436 0.000 2.495 179 V HA 0.189 4.310 4.120 0.001 0.000 0.298 179 V C 0.096 176.251 176.094 0.102 0.000 1.031 179 V CA -0.476 62.024 62.300 0.334 0.000 0.871 179 V CB 1.211 33.193 31.823 0.265 0.000 0.988 179 V HN 0.570 nan 8.190 nan 0.000 0.432 180 H N 3.722 122.540 119.070 -0.420 0.000 3.008 180 H HA 0.244 4.800 4.556 0.001 0.000 0.268 180 H C 0.822 175.915 175.328 -0.392 0.000 1.323 180 H CA -0.448 54.978 56.048 -1.036 0.000 1.401 180 H CB 0.832 29.832 29.762 -1.269 0.000 1.556 180 H HN 0.672 nan 8.280 nan 0.000 0.502 181 I N 5.822 126.352 120.570 -0.067 0.000 2.716 181 I HA -0.012 4.158 4.170 0.001 0.000 0.259 181 I C -0.058 176.221 176.117 0.270 0.000 1.172 181 I CA 0.383 61.778 61.300 0.159 0.000 1.478 181 I CB 0.134 38.263 38.000 0.215 0.000 1.104 181 I HN 0.542 nan 8.210 nan 0.000 0.439 182 W N -0.265 120.994 121.300 -0.069 0.000 3.074 182 W HA 0.630 5.291 4.660 0.001 0.000 0.332 182 W C -1.326 175.057 176.519 -0.227 0.000 1.253 182 W CA -0.723 56.572 57.345 -0.083 0.000 1.180 182 W CB 0.760 30.246 29.460 0.043 0.000 1.445 182 W HN -0.247 nan 8.180 nan 0.000 0.573 183 E N 0.421 120.553 120.200 -0.113 0.000 2.363 183 E HA 0.246 4.597 4.350 0.001 0.000 0.281 183 E C -0.066 176.570 176.600 0.061 0.000 0.953 183 E CA -0.346 55.858 56.400 -0.325 0.000 0.778 183 E CB 2.646 32.061 29.700 -0.476 0.000 1.220 183 E HN 0.402 nan 8.360 nan 0.000 0.431 184 S N 1.041 116.776 115.700 0.059 0.000 2.383 184 S HA -0.165 4.305 4.470 0.001 0.000 0.229 184 S C 1.531 176.207 174.600 0.126 0.000 1.030 184 S CA 1.900 60.226 58.200 0.210 0.000 1.002 184 S CB -0.098 63.199 63.200 0.160 0.000 0.829 184 S HN 0.603 nan 8.310 nan 0.000 0.467 185 S N 1.011 116.746 115.700 0.058 0.000 2.593 185 S HA 0.444 4.915 4.470 0.001 0.000 0.217 185 S C 0.587 175.202 174.600 0.025 0.000 0.966 185 S CA 0.004 58.227 58.200 0.039 0.000 0.914 185 S CB -0.182 63.033 63.200 0.025 0.000 0.776 185 S HN 0.420 nan 8.310 nan 0.000 0.523 186 A N 1.415 124.251 122.820 0.028 0.000 2.451 186 A HA 0.541 4.861 4.320 0.001 0.000 0.266 186 A C 1.228 178.830 177.584 0.030 0.000 1.119 186 A CA -0.498 51.547 52.037 0.014 0.000 0.786 186 A CB 0.227 19.229 19.000 0.004 0.000 1.061 186 A HN 0.264 nan 8.150 nan 0.000 0.503 187 V N 3.185 123.103 119.914 0.006 0.000 2.427 187 V HA -0.090 4.030 4.120 0.001 0.000 0.248 187 V C 0.734 176.823 176.094 -0.008 0.000 1.051 187 V CA 1.542 63.841 62.300 -0.003 0.000 1.048 187 V CB -0.460 31.352 31.823 -0.019 0.000 0.666 187 V HN 0.607 nan 8.190 nan 0.000 0.456 188 V N -0.434 119.475 119.914 -0.009 0.000 2.638 188 V HA 0.827 4.948 4.120 0.001 0.000 0.306 188 V C -0.415 175.688 176.094 0.015 0.000 1.052 188 V CA -0.424 61.867 62.300 -0.016 0.000 0.885 188 V CB 1.486 33.286 31.823 -0.039 0.000 0.999 188 V HN 0.220 nan 8.190 nan 0.000 0.424 189 A N 3.388 126.237 122.820 0.049 0.000 2.340 189 A HA 0.871 5.191 4.320 0.001 0.000 0.297 189 A C -0.118 177.545 177.584 0.132 0.000 1.195 189 A CA -0.345 51.765 52.037 0.122 0.000 0.769 189 A CB 1.274 20.411 19.000 0.229 0.000 1.163 189 A HN 1.084 nan 8.150 nan 0.000 0.472 190 S N 1.301 117.062 115.700 0.102 0.000 2.568 190 S HA 0.942 5.413 4.470 0.001 0.000 0.293 190 S C -0.586 174.107 174.600 0.156 0.000 1.089 190 S CA -0.670 57.550 58.200 0.034 0.000 0.945 190 S CB 1.432 64.586 63.200 -0.076 0.000 1.077 190 S HN 1.510 nan 8.310 nan 0.000 0.485 191 F N -1.269 118.735 119.950 0.089 0.000 2.626 191 F HA 0.848 5.376 4.527 0.000 0.000 0.311 191 F C -1.586 174.170 175.800 -0.074 0.000 1.088 191 F CA -0.973 56.988 58.000 -0.065 0.000 0.949 191 F CB 1.432 40.479 39.000 0.079 0.000 1.322 191 F HN 0.596 nan 8.300 nan 0.000 0.461 192 D N 1.245 121.626 120.400 -0.031 0.000 2.732 192 D HA 0.629 5.270 4.640 0.001 0.000 0.229 192 D C -1.442 174.825 176.300 -0.055 0.000 1.152 192 D CA -0.579 53.402 54.000 -0.032 0.000 0.854 192 D CB 2.243 42.981 40.800 -0.103 0.000 1.590 192 D HN 0.977 nan 8.370 nan 0.000 0.468 193 A N 0.849 123.680 122.820 0.019 0.000 2.475 193 A HA 0.768 5.089 4.320 0.001 0.000 0.301 193 A C -0.861 176.765 177.584 0.071 0.000 1.059 193 A CA -0.573 51.470 52.037 0.009 0.000 0.710 193 A CB 2.156 20.933 19.000 -0.371 0.000 1.288 193 A HN 0.394 nan 8.150 nan 0.000 0.408 194 T N 1.559 116.229 114.554 0.194 0.000 2.912 194 T HA 0.719 5.070 4.350 0.001 0.000 0.299 194 T C -1.092 173.847 174.700 0.398 0.000 1.052 194 T CA -0.162 62.015 62.100 0.128 0.000 0.996 194 T CB 0.880 69.811 68.868 0.105 0.000 1.070 194 T HN 1.037 nan 8.240 nan 0.000 0.465 195 F N -0.385 119.650 119.950 0.142 0.000 2.613 195 F HA 0.828 5.355 4.527 0.000 0.000 0.310 195 F C -0.228 175.691 175.800 0.198 0.000 1.085 195 F CA -1.107 57.049 58.000 0.259 0.000 0.945 195 F CB 1.162 40.302 39.000 0.232 0.000 1.298 195 F HN 0.549 nan 8.300 nan 0.000 0.455 196 T N 0.508 115.298 114.554 0.394 0.000 2.888 196 T HA 0.851 5.201 4.350 0.001 0.000 0.284 196 T C -1.034 173.913 174.700 0.412 0.000 1.017 196 T CA -0.605 61.606 62.100 0.185 0.000 1.022 196 T CB 1.765 70.670 68.868 0.061 0.000 1.013 196 T HN 1.035 nan 8.240 nan 0.000 0.465 197 F N 0.151 120.228 119.950 0.211 0.000 2.645 197 F HA 0.772 5.299 4.527 0.000 0.000 0.310 197 F C -1.899 174.030 175.800 0.215 0.000 1.102 197 F CA -1.745 56.406 58.000 0.251 0.000 0.952 197 F CB 1.714 40.919 39.000 0.341 0.000 1.326 197 F HN 0.708 nan 8.300 nan 0.000 0.456 198 L N 3.864 125.313 121.223 0.376 0.000 2.415 198 L HA 0.598 4.938 4.340 0.001 0.000 0.268 198 L C -1.596 175.479 176.870 0.342 0.000 0.984 198 L CA -0.535 54.472 54.840 0.278 0.000 0.853 198 L CB 1.119 43.279 42.059 0.168 0.000 1.215 198 L HN 0.725 nan 8.230 nan 0.000 0.419 199 I N 5.193 126.025 120.570 0.436 0.000 2.312 199 I HA 0.371 4.542 4.170 0.001 0.000 0.290 199 I C -0.267 175.976 176.117 0.210 0.000 1.008 199 I CA -0.236 61.263 61.300 0.332 0.000 1.226 199 I CB 1.372 39.620 38.000 0.414 0.000 1.371 199 I HN 0.488 nan 8.210 nan 0.000 0.468 200 K N 4.527 125.013 120.400 0.143 0.000 2.427 200 K HA 0.662 4.982 4.320 0.001 0.000 0.252 200 K C -1.304 175.340 176.600 0.074 0.000 0.931 200 K CA -0.448 55.892 56.287 0.090 0.000 0.793 200 K CB 2.124 34.668 32.500 0.074 0.000 1.211 200 K HN 0.527 nan 8.250 nan 0.000 0.426 201 S N 2.947 118.679 115.700 0.052 0.000 2.536 201 S HA 0.468 4.939 4.470 0.001 0.000 0.271 201 S C -2.211 172.406 174.600 0.029 0.000 1.134 201 S CA -1.376 56.854 58.200 0.049 0.000 0.897 201 S CB 1.456 64.694 63.200 0.063 0.000 1.094 201 S HN 0.613 nan 8.310 nan 0.000 0.473 202 P HA 0.125 nan 4.420 nan 0.000 0.227 202 P C -0.441 176.867 177.300 0.014 0.000 1.161 202 P CA 0.375 63.487 63.100 0.019 0.000 0.788 202 P CB -0.147 31.569 31.700 0.027 0.000 0.822 203 D N 0.484 120.906 120.400 0.035 0.000 2.389 203 D HA 0.020 4.660 4.640 0.001 0.000 0.247 203 D C 1.490 177.755 176.300 -0.059 0.000 1.128 203 D CA 0.280 54.298 54.000 0.030 0.000 0.884 203 D CB 1.124 41.995 40.800 0.118 0.000 1.194 203 D HN 0.095 nan 8.370 nan 0.000 0.441 204 S N 1.684 117.296 115.700 -0.147 0.000 2.442 204 S HA -0.176 4.295 4.470 0.001 0.000 0.236 204 S C 0.487 174.780 174.600 -0.512 0.000 1.007 204 S CA 0.867 58.875 58.200 -0.319 0.000 0.965 204 S CB -0.294 62.677 63.200 -0.382 0.000 0.773 204 S HN 0.536 nan 8.310 nan 0.000 0.504 205 H N 2.289 121.283 119.070 -0.127 0.000 2.791 205 H HA 0.426 4.981 4.556 -0.001 0.000 0.272 205 H C -2.730 172.610 175.328 0.019 0.000 1.188 205 H CA -2.030 53.960 56.048 -0.097 0.000 1.436 205 H CB 1.114 30.765 29.762 -0.186 0.000 1.467 205 H HN 0.270 nan 8.280 nan 0.000 0.500 206 P HA 0.202 nan 4.420 nan 0.000 0.269 206 P C -0.542 176.919 177.300 0.269 0.000 1.217 206 P CA -0.087 63.120 63.100 0.177 0.000 0.783 206 P CB 1.390 33.161 31.700 0.119 0.000 0.898 207 A N 0.864 123.803 122.820 0.198 0.000 2.612 207 A HA 0.426 4.746 4.320 0.001 0.000 0.293 207 A C -0.063 177.570 177.584 0.082 0.000 1.075 207 A CA -0.456 51.670 52.037 0.148 0.000 0.680 207 A CB 1.011 19.982 19.000 -0.048 0.000 1.279 207 A HN 0.483 nan 8.150 nan 0.000 0.411 208 D N -0.322 120.116 120.400 0.063 0.000 2.473 208 D HA 0.407 5.047 4.640 0.001 0.000 0.230 208 D C 0.733 177.103 176.300 0.117 0.000 1.097 208 D CA 1.477 55.532 54.000 0.093 0.000 0.861 208 D CB 1.450 42.269 40.800 0.031 0.000 1.114 208 D HN 1.275 nan 8.370 nan 0.000 0.500 209 G N 0.592 109.444 108.800 0.086 0.000 2.369 209 G HA2 0.160 4.120 3.960 0.001 0.000 0.295 209 G HA3 0.160 4.120 3.960 0.001 0.000 0.295 209 G C -1.753 173.152 174.900 0.008 0.000 1.298 209 G CA -0.880 44.269 45.100 0.082 0.000 0.940 209 G HN 0.021 nan 8.290 nan 0.000 0.536 210 I N 0.278 120.827 120.570 -0.035 0.000 2.647 210 I HA 0.725 4.895 4.170 0.001 0.000 0.295 210 I C 0.262 176.327 176.117 -0.086 0.000 1.078 210 I CA -1.000 60.238 61.300 -0.104 0.000 1.048 210 I CB 2.174 40.079 38.000 -0.158 0.000 1.239 210 I HN 1.085 nan 8.210 nan 0.000 0.421 211 A N 4.489 127.246 122.820 -0.105 0.000 2.435 211 A HA 0.725 5.046 4.320 0.001 0.000 0.304 211 A C -1.438 176.137 177.584 -0.014 0.000 1.064 211 A CA -0.426 51.609 52.037 -0.002 0.000 0.727 211 A CB 1.499 20.506 19.000 0.012 0.000 1.284 211 A HN 0.573 nan 8.150 nan 0.000 0.415 212 F N 2.965 122.919 119.950 0.007 0.000 2.404 212 F HA 0.721 5.249 4.527 0.000 0.000 0.345 212 F C -0.742 175.159 175.800 0.168 0.000 1.110 212 F CA -1.140 56.864 58.000 0.007 0.000 1.130 212 F CB 0.644 39.775 39.000 0.218 0.000 1.129 212 F HN 0.575 nan 8.300 nan 0.000 0.500 213 F N 5.219 124.571 119.950 -0.997 0.000 2.629 213 F HA 0.817 5.344 4.527 0.001 0.000 0.316 213 F C -1.952 173.349 175.800 -0.831 0.000 1.081 213 F CA -1.779 55.783 58.000 -0.730 0.000 0.954 213 F CB 1.146 39.902 39.000 -0.406 0.000 1.337 213 F HN 0.284 nan 8.300 nan 0.000 0.474 214 I N 2.406 122.744 120.570 -0.386 0.000 2.498 214 I HA 0.625 4.795 4.170 0.001 0.000 0.290 214 I C -0.776 175.320 176.117 -0.034 0.000 1.032 214 I CA -0.610 60.491 61.300 -0.332 0.000 1.073 214 I CB 2.246 40.078 38.000 -0.280 0.000 1.251 214 I HN 0.906 nan 8.210 nan 0.000 0.426 215 S N 2.989 118.681 115.700 -0.013 0.000 2.651 215 S HA 0.492 4.963 4.470 0.001 0.000 0.279 215 S C -0.818 173.818 174.600 0.059 0.000 1.148 215 S CA -1.144 57.106 58.200 0.083 0.000 0.837 215 S CB 1.417 64.742 63.200 0.209 0.000 1.138 215 S HN 0.743 nan 8.310 nan 0.000 0.478 216 N N 0.282 119.020 118.700 0.064 0.000 2.329 216 N HA 0.082 4.822 4.740 0.001 0.000 0.237 216 N C 1.541 177.077 175.510 0.043 0.000 1.258 216 N CA -0.043 53.045 53.050 0.063 0.000 0.866 216 N CB -0.052 38.465 38.487 0.050 0.000 1.102 216 N HN 0.781 nan 8.380 nan 0.000 0.440 217 I N -2.831 117.763 120.570 0.040 0.000 2.361 217 I HA -0.200 3.971 4.170 0.001 0.000 0.251 217 I C 0.674 176.772 176.117 -0.032 0.000 1.133 217 I CA 1.336 62.639 61.300 0.005 0.000 1.413 217 I CB -0.537 37.459 38.000 -0.007 0.000 1.073 217 I HN 0.592 nan 8.210 nan 0.000 0.424 218 D N 1.177 121.560 120.400 -0.027 0.000 2.358 218 D HA 0.048 4.688 4.640 0.001 0.000 0.224 218 D C 0.782 177.064 176.300 -0.031 0.000 1.123 218 D CA -0.153 53.821 54.000 -0.043 0.000 0.833 218 D CB -0.193 40.580 40.800 -0.044 0.000 0.946 218 D HN 0.265 nan 8.370 nan 0.000 0.505 219 S N 0.466 116.161 115.700 -0.008 0.000 2.558 219 S HA 0.253 4.723 4.470 0.001 0.000 0.293 219 S C 0.188 174.773 174.600 -0.025 0.000 1.292 219 S CA -0.173 58.023 58.200 -0.007 0.000 1.063 219 S CB 0.181 63.414 63.200 0.055 0.000 0.831 219 S HN 0.466 nan 8.310 nan 0.000 0.499 220 S N 4.306 119.968 115.700 -0.062 0.000 2.627 220 S HA 0.572 5.042 4.470 0.001 0.000 0.283 220 S C -0.446 174.081 174.600 -0.121 0.000 1.127 220 S CA -1.062 57.093 58.200 -0.075 0.000 0.863 220 S CB 0.638 63.800 63.200 -0.063 0.000 1.121 220 S HN 0.685 nan 8.310 nan 0.000 0.479 221 I N 2.433 122.930 120.570 -0.123 0.000 2.662 221 I HA 0.164 4.334 4.170 0.001 0.000 0.285 221 I C -2.144 173.899 176.117 -0.124 0.000 1.161 221 I CA -1.340 59.868 61.300 -0.153 0.000 1.415 221 I CB 0.020 37.944 38.000 -0.127 0.000 1.385 221 I HN 0.454 nan 8.210 nan 0.000 0.552 222 P HA 0.031 nan 4.420 nan 0.000 0.271 222 P C -0.408 176.850 177.300 -0.070 0.000 1.216 222 P CA -0.397 62.647 63.100 -0.093 0.000 0.776 222 P CB 0.530 32.176 31.700 -0.090 0.000 0.881 223 S N 1.749 117.419 115.700 -0.050 0.000 2.552 223 S HA 0.300 4.770 4.470 0.001 0.000 0.289 223 S C 1.141 175.719 174.600 -0.037 0.000 1.304 223 S CA 0.246 58.420 58.200 -0.042 0.000 1.063 223 S CB -0.757 62.424 63.200 -0.032 0.000 0.848 223 S HN 1.025 nan 8.310 nan 0.000 0.499 224 G N 1.958 110.735 108.800 -0.038 0.000 2.198 224 G HA2 -0.252 3.708 3.960 0.001 0.000 0.257 224 G HA3 -0.252 3.708 3.960 0.001 0.000 0.257 224 G C 0.405 175.287 174.900 -0.031 0.000 1.042 224 G CA 0.388 45.468 45.100 -0.033 0.000 0.791 224 G HN 1.990 nan 8.290 nan 0.000 0.502 225 S N -0.983 114.689 115.700 -0.045 0.000 2.602 225 S HA 0.451 4.922 4.470 0.001 0.000 0.240 225 S C 1.149 175.715 174.600 -0.056 0.000 0.992 225 S CA 0.833 59.006 58.200 -0.046 0.000 0.971 225 S CB 0.282 63.437 63.200 -0.075 0.000 0.855 225 S HN 1.494 nan 8.310 nan 0.000 0.481 226 T N -1.114 113.407 114.554 -0.055 0.000 2.652 226 T HA 0.582 4.932 4.350 0.001 0.000 0.319 226 T C 1.381 176.052 174.700 -0.049 0.000 1.029 226 T CA 0.229 62.294 62.100 -0.058 0.000 0.990 226 T CB -0.307 68.523 68.868 -0.063 0.000 1.098 226 T HN 1.351 nan 8.240 nan 0.000 0.520 227 G N 1.601 110.365 108.800 -0.059 0.000 2.596 227 G HA2 -0.392 3.568 3.960 0.001 0.000 0.295 227 G HA3 -0.392 3.568 3.960 0.001 0.000 0.295 227 G C 0.858 175.749 174.900 -0.016 0.000 1.240 227 G CA 0.986 46.050 45.100 -0.061 0.000 0.985 227 G HN 1.251 nan 8.290 nan 0.000 0.555 228 R N 0.646 121.154 120.500 0.012 0.000 2.241 228 R HA 0.142 4.482 4.340 0.001 0.000 0.224 228 R C 2.276 178.619 176.300 0.071 0.000 1.101 228 R CA 1.768 57.910 56.100 0.070 0.000 0.995 228 R CB -0.361 29.996 30.300 0.095 0.000 0.870 228 R HN 0.507 nan 8.270 nan 0.000 0.463 229 L N 0.964 122.218 121.223 0.051 0.000 2.591 229 L HA 0.178 4.518 4.340 0.001 0.000 0.228 229 L C 0.747 177.652 176.870 0.060 0.000 1.133 229 L CA 0.035 54.929 54.840 0.090 0.000 0.880 229 L CB -0.195 41.908 42.059 0.074 0.000 1.033 229 L HN 0.184 nan 8.230 nan 0.000 0.450 230 L N 0.382 121.608 121.223 0.005 0.000 4.232 230 L HA -0.295 4.046 4.340 0.001 0.000 0.415 230 L C 1.178 177.962 176.870 -0.142 0.000 1.168 230 L CA 0.357 55.170 54.840 -0.045 0.000 0.966 230 L CB -2.331 39.724 42.059 -0.008 0.000 2.052 230 L HN 0.549 nan 8.230 nan 0.000 0.887 231 G N -0.994 107.716 108.800 -0.150 0.000 2.166 231 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 231 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 231 G C 0.648 175.315 174.900 -0.389 0.000 0.986 231 G CA 0.633 45.594 45.100 -0.231 0.000 0.683 231 G HN 0.443 nan 8.290 nan 0.000 0.527 232 L N -2.382 118.592 121.223 -0.414 0.000 2.467 232 L HA 0.491 4.832 4.340 0.001 0.000 0.213 232 L C 0.662 176.989 176.870 -0.906 0.000 1.053 232 L CA 0.286 54.653 54.840 -0.788 0.000 0.847 232 L CB 0.205 41.713 42.059 -0.918 0.000 1.075 232 L HN 0.131 nan 8.230 nan 0.000 0.479 233 F N -0.345 119.518 119.950 -0.144 0.000 2.563 233 F HA 0.393 4.920 4.527 0.001 0.000 0.316 233 F C -1.729 174.024 175.800 -0.079 0.000 1.076 233 F CA -2.048 55.895 58.000 -0.096 0.000 0.921 233 F CB 1.007 39.965 39.000 -0.071 0.000 1.209 233 F HN -0.306 nan 8.300 nan 0.000 0.462 234 P HA 0.026 nan 4.420 nan 0.000 0.231 234 P C -0.795 176.537 177.300 0.053 0.000 1.168 234 P CA 1.020 64.151 63.100 0.052 0.000 0.779 234 P CB 0.265 31.986 31.700 0.035 0.000 0.844 235 D N -2.419 118.029 120.400 0.080 0.000 2.692 235 D HA 0.408 5.048 4.640 0.001 0.000 0.303 235 D C -0.378 175.925 176.300 0.005 0.000 1.278 235 D CA -0.900 53.119 54.000 0.032 0.000 0.852 235 D CB -0.088 40.719 40.800 0.012 0.000 1.375 235 D HN -0.191 nan 8.370 nan 0.000 0.453 236 A N -0.346 122.457 122.820 -0.028 0.000 2.379 236 A HA 0.233 4.554 4.320 0.001 0.000 0.236 236 A C 0.283 177.803 177.584 -0.107 0.000 1.272 236 A CA -0.401 51.594 52.037 -0.069 0.000 0.886 236 A CB -1.345 17.633 19.000 -0.037 0.000 0.962 236 A HN 0.468 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.641 118.700 -0.098 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 237 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667