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 1joj_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 D N 0.775 121.193 120.400 0.031 0.000 2.383 2 D HA 0.534 5.174 4.640 -0.000 0.000 0.248 2 D C -0.408 175.928 176.300 0.061 0.000 1.170 2 D CA 0.553 54.574 54.000 0.035 0.000 0.977 2 D CB 0.947 41.748 40.800 0.002 0.000 1.120 2 D HN 0.417 nan 8.370 nan 0.000 0.481 3 T N 1.187 115.785 114.554 0.074 0.000 2.770 3 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 3 T C 0.099 174.860 174.700 0.102 0.000 0.988 3 T CA -0.559 61.600 62.100 0.099 0.000 0.957 3 T CB 0.621 69.553 68.868 0.106 0.000 0.930 3 T HN 0.146 nan 8.240 nan 0.000 0.443 4 I N 3.176 123.825 120.570 0.131 0.000 2.499 4 I HA 0.459 4.628 4.170 -0.000 0.000 0.288 4 I C -0.776 175.452 176.117 0.185 0.000 1.048 4 I CA -1.087 60.288 61.300 0.124 0.000 1.062 4 I CB 2.204 40.183 38.000 -0.034 0.000 1.238 4 I HN 0.280 nan 8.210 nan 0.000 0.426 5 V N 5.131 125.135 119.914 0.150 0.000 2.409 5 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 5 V C 0.008 176.201 176.094 0.166 0.000 1.020 5 V CA -0.258 62.137 62.300 0.159 0.000 0.848 5 V CB 1.634 33.532 31.823 0.125 0.000 0.990 5 V HN 0.906 nan 8.190 nan 0.000 0.430 6 A N 4.388 127.331 122.820 0.206 0.000 2.587 6 A HA 0.889 5.209 4.320 -0.000 0.000 0.293 6 A C -1.411 176.311 177.584 0.231 0.000 1.087 6 A CA -0.566 51.600 52.037 0.215 0.000 0.692 6 A CB 2.178 21.290 19.000 0.187 0.000 1.291 6 A HN 0.569 nan 8.150 nan 0.000 0.407 7 V N 2.227 122.307 119.914 0.277 0.000 2.357 7 V HA 0.427 4.546 4.120 -0.000 0.000 0.284 7 V C -0.169 176.033 176.094 0.181 0.000 1.018 7 V CA -0.314 62.129 62.300 0.240 0.000 0.841 7 V CB 1.014 33.022 31.823 0.309 0.000 0.991 7 V HN 0.980 nan 8.190 nan 0.000 0.437 8 E N 5.171 125.436 120.200 0.108 0.000 2.191 8 E HA 0.663 5.012 4.350 -0.000 0.000 0.274 8 E C -1.301 175.263 176.600 -0.060 0.000 0.948 8 E CA -0.977 55.451 56.400 0.047 0.000 0.802 8 E CB 1.903 31.644 29.700 0.069 0.000 1.137 8 E HN 0.361 nan 8.360 nan 0.000 0.397 9 L N 3.091 124.241 121.223 -0.121 0.000 2.494 9 L HA 0.227 4.567 4.340 -0.000 0.000 0.251 9 L C -0.399 176.462 176.870 -0.015 0.000 1.119 9 L CA -0.248 54.418 54.840 -0.290 0.000 1.026 9 L CB 0.362 42.117 42.059 -0.506 0.000 1.370 9 L HN 0.630 nan 8.230 nan 0.000 0.426 10 D N 0.435 120.788 120.400 -0.077 0.000 2.390 10 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 10 D C 1.079 177.424 176.300 0.075 0.000 1.144 10 D CA 0.289 54.228 54.000 -0.101 0.000 0.880 10 D CB 1.500 41.994 40.800 -0.511 0.000 1.182 10 D HN 0.560 nan 8.370 nan 0.000 0.451 11 T N 0.889 115.519 114.554 0.127 0.000 2.971 11 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 11 T C 0.395 175.163 174.700 0.112 0.000 1.022 11 T CA -0.157 62.001 62.100 0.096 0.000 0.980 11 T CB 0.118 69.031 68.868 0.074 0.000 1.044 11 T HN 0.300 nan 8.240 nan 0.000 0.501 12 Y N 3.942 124.259 120.300 0.028 0.000 2.328 12 Y HA 0.543 5.093 4.550 -0.000 0.000 0.336 12 Y C -3.011 172.938 175.900 0.081 0.000 0.960 12 Y CA -3.813 54.306 58.100 0.031 0.000 1.134 12 Y CB 2.199 40.704 38.460 0.076 0.000 1.166 12 Y HN -0.052 nan 8.280 nan 0.000 0.464 13 P HA 0.213 nan 4.420 nan 0.000 0.284 13 P C -1.140 176.245 177.300 0.142 0.000 1.343 13 P CA -0.001 63.282 63.100 0.305 0.000 0.826 13 P CB 0.222 32.024 31.700 0.170 0.000 0.956 14 N N 1.793 120.475 118.700 -0.031 0.000 3.301 14 N HA 0.039 4.779 4.740 -0.000 0.000 0.289 14 N C 1.117 176.581 175.510 -0.076 0.000 1.343 14 N CA -0.139 52.825 53.050 -0.145 0.000 1.136 14 N CB 0.177 38.550 38.487 -0.191 0.000 1.402 14 N HN 0.383 nan 8.380 nan 0.000 0.516 15 T N -1.979 112.543 114.554 -0.054 0.000 3.699 15 T HA -0.112 4.238 4.350 -0.000 0.000 0.257 15 T C 0.882 175.546 174.700 -0.061 0.000 1.155 15 T CA 0.552 62.607 62.100 -0.074 0.000 0.987 15 T CB -0.165 68.656 68.868 -0.079 0.000 1.028 15 T HN 0.189 nan 8.240 nan 0.000 0.583 16 D N 0.952 121.317 120.400 -0.059 0.000 2.392 16 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 16 D C 1.392 177.658 176.300 -0.056 0.000 1.046 16 D CA 0.289 54.259 54.000 -0.050 0.000 0.865 16 D CB 0.188 40.960 40.800 -0.046 0.000 0.969 16 D HN 0.798 nan 8.370 nan 0.000 0.509 17 I N -3.981 116.550 120.570 -0.065 0.000 3.856 17 I HA 0.549 4.719 4.170 -0.000 0.000 0.330 17 I C 1.045 177.116 176.117 -0.077 0.000 1.546 17 I CA 0.058 61.317 61.300 -0.068 0.000 1.132 17 I CB 0.868 38.828 38.000 -0.068 0.000 1.157 17 I HN -0.007 nan 8.210 nan 0.000 0.440 18 G N 0.839 109.591 108.800 -0.081 0.000 2.201 18 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.212 18 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.212 18 G C -0.199 174.622 174.900 -0.131 0.000 0.994 18 G CA -0.018 45.025 45.100 -0.096 0.000 0.644 18 G HN 0.473 nan 8.290 nan 0.000 0.508 19 D N 2.055 122.379 120.400 -0.126 0.000 2.423 19 D HA 0.466 5.105 4.640 -0.000 0.000 0.238 19 D C -1.592 174.528 176.300 -0.299 0.000 1.142 19 D CA -0.446 53.441 54.000 -0.188 0.000 0.884 19 D CB 0.989 41.754 40.800 -0.057 0.000 1.199 19 D HN 0.174 nan 8.370 nan 0.000 0.438 20 P HA 0.123 nan 4.420 nan 0.000 0.275 20 P C -0.079 176.839 177.300 -0.636 0.000 1.266 20 P CA -0.306 62.379 63.100 -0.692 0.000 0.793 20 P CB 0.577 31.682 31.700 -0.991 0.000 1.074 21 S N -0.312 114.911 115.700 -0.795 0.000 2.763 21 S HA 0.191 4.661 4.470 -0.000 0.000 0.237 21 S C -0.723 173.736 174.600 -0.235 0.000 0.966 21 S CA 0.061 58.034 58.200 -0.378 0.000 1.017 21 S CB -1.331 61.772 63.200 -0.161 0.000 0.780 21 S HN 0.361 nan 8.310 nan 0.000 0.476 22 Y N -3.251 117.103 120.300 0.090 0.000 2.741 22 Y HA 0.536 5.085 4.550 -0.000 0.000 0.339 22 Y C -3.557 172.474 175.900 0.218 0.000 1.226 22 Y CA -3.430 54.728 58.100 0.096 0.000 1.072 22 Y CB -0.391 38.102 38.460 0.054 0.000 1.331 22 Y HN -0.246 nan 8.280 nan 0.000 0.453 23 P HA 0.164 nan 4.420 nan 0.000 0.263 23 P C -0.680 176.933 177.300 0.521 0.000 1.195 23 P CA 0.905 64.167 63.100 0.270 0.000 0.762 23 P CB 0.143 31.791 31.700 -0.087 0.000 0.799 24 H N 2.309 121.666 119.070 0.479 0.000 2.943 24 H HA 0.634 5.190 4.556 -0.000 0.000 0.323 24 H C -1.006 174.532 175.328 0.350 0.000 1.296 24 H CA -1.101 55.224 56.048 0.461 0.000 1.155 24 H CB 0.955 30.937 29.762 0.367 0.000 1.882 24 H HN 0.137 nan 8.280 nan 0.000 0.553 25 I N 0.128 120.844 120.570 0.243 0.000 2.545 25 I HA 0.645 4.815 4.170 -0.000 0.000 0.292 25 I C 0.060 176.274 176.117 0.162 0.000 1.040 25 I CA -0.815 60.498 61.300 0.021 0.000 1.068 25 I CB 2.234 40.163 38.000 -0.119 0.000 1.251 25 I HN 0.828 nan 8.210 nan 0.000 0.424 26 G N 5.076 113.953 108.800 0.127 0.000 2.695 26 G HA2 0.771 4.731 3.960 -0.000 0.000 0.290 26 G HA3 0.771 4.731 3.960 -0.000 0.000 0.290 26 G C -1.483 173.471 174.900 0.090 0.000 1.410 26 G CA -0.601 44.580 45.100 0.135 0.000 0.844 26 G HN 0.461 nan 8.290 nan 0.000 0.478 27 I N 1.364 121.960 120.570 0.045 0.000 2.389 27 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 27 I C -1.121 174.980 176.117 -0.028 0.000 0.999 27 I CA -0.789 60.534 61.300 0.037 0.000 1.129 27 I CB 1.952 39.971 38.000 0.031 0.000 1.288 27 I HN 0.232 nan 8.210 nan 0.000 0.444 28 D N 7.928 128.360 120.400 0.053 0.000 2.303 28 D HA 0.367 5.007 4.640 -0.000 0.000 0.236 28 D C -0.256 176.091 176.300 0.077 0.000 1.068 28 D CA -0.251 53.772 54.000 0.040 0.000 0.830 28 D CB 2.473 43.368 40.800 0.157 0.000 1.109 28 D HN 0.183 nan 8.370 nan 0.000 0.496 29 I N 2.265 122.834 120.570 -0.002 0.000 2.412 29 I HA 0.109 4.279 4.170 -0.000 0.000 0.279 29 I C 0.766 176.915 176.117 0.054 0.000 1.063 29 I CA -0.450 60.883 61.300 0.055 0.000 1.193 29 I CB 0.186 38.215 38.000 0.047 0.000 1.370 29 I HN 0.441 nan 8.210 nan 0.000 0.479 30 K N 1.367 121.859 120.400 0.153 0.000 3.209 30 K HA -0.188 4.132 4.320 -0.000 0.000 0.289 30 K C 0.198 176.793 176.600 -0.009 0.000 1.191 30 K CA 0.993 57.385 56.287 0.176 0.000 0.851 30 K CB -0.861 31.701 32.500 0.105 0.000 1.242 30 K HN 0.637 nan 8.250 nan 0.000 0.480 31 S N -1.201 114.292 115.700 -0.345 0.000 2.565 31 S HA 0.365 4.835 4.470 -0.000 0.000 0.269 31 S C 0.079 173.936 174.600 -1.238 0.000 1.153 31 S CA -0.396 57.357 58.200 -0.745 0.000 0.835 31 S CB 2.210 65.206 63.200 -0.340 0.000 1.122 31 S HN 0.053 nan 8.310 nan 0.000 0.462 32 V N 2.878 122.076 119.914 -1.193 0.000 3.129 32 V HA 0.285 4.405 4.120 -0.000 0.000 0.259 32 V C 0.858 176.766 176.094 -0.311 0.000 1.116 32 V CA 1.008 62.872 62.300 -0.727 0.000 1.127 32 V CB -0.482 31.129 31.823 -0.354 0.000 0.742 32 V HN 0.708 nan 8.190 nan 0.000 0.474 33 R N 1.551 121.878 120.500 -0.289 0.000 2.325 33 R HA 0.259 4.599 4.340 -0.000 0.000 0.323 33 R C 0.454 176.659 176.300 -0.157 0.000 1.177 33 R CA -0.063 55.934 56.100 -0.172 0.000 1.018 33 R CB 0.358 30.569 30.300 -0.149 0.000 1.070 33 R HN 0.343 nan 8.270 nan 0.000 0.495 34 S N 2.808 118.442 115.700 -0.110 0.000 2.573 34 S HA -0.046 4.424 4.470 -0.000 0.000 0.297 34 S C 1.189 175.700 174.600 -0.147 0.000 1.280 34 S CA -0.140 58.001 58.200 -0.099 0.000 1.061 34 S CB 0.635 63.824 63.200 -0.017 0.000 0.812 34 S HN 0.453 nan 8.310 nan 0.000 0.500 35 K N 1.081 121.330 120.400 -0.252 0.000 2.288 35 K HA 0.112 4.431 4.320 -0.000 0.000 0.201 35 K C 0.402 176.853 176.600 -0.248 0.000 1.048 35 K CA 0.921 56.984 56.287 -0.373 0.000 0.956 35 K CB -0.111 31.814 32.500 -0.957 0.000 0.746 35 K HN 0.463 nan 8.250 nan 0.000 0.461 36 K N 0.054 120.355 120.400 -0.165 0.000 2.583 36 K HA 0.134 4.454 4.320 -0.000 0.000 0.260 36 K C -1.101 175.514 176.600 0.024 0.000 0.931 36 K CA -0.233 56.038 56.287 -0.026 0.000 0.849 36 K CB 0.958 33.493 32.500 0.058 0.000 1.347 36 K HN 0.045 nan 8.250 nan 0.000 0.425 37 T N -0.191 114.399 114.554 0.059 0.000 2.762 37 T HA 0.980 5.330 4.350 -0.000 0.000 0.272 37 T C -0.846 173.944 174.700 0.150 0.000 0.982 37 T CA -0.609 61.565 62.100 0.124 0.000 1.013 37 T CB 1.737 70.665 68.868 0.099 0.000 1.309 37 T HN 0.915 nan 8.240 nan 0.000 0.572 38 A N 0.642 123.595 122.820 0.222 0.000 2.530 38 A HA 0.591 4.911 4.320 -0.000 0.000 0.297 38 A C -0.527 177.215 177.584 0.262 0.000 1.059 38 A CA -0.917 51.237 52.037 0.195 0.000 0.782 38 A CB 0.972 20.047 19.000 0.126 0.000 1.301 38 A HN 0.999 nan 8.150 nan 0.000 0.394 39 K N 1.155 121.651 120.400 0.160 0.000 2.530 39 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 39 K C -0.846 175.852 176.600 0.164 0.000 1.004 39 K CA 0.621 56.907 56.287 -0.003 0.000 1.071 39 K CB 0.306 32.530 32.500 -0.459 0.000 0.876 39 K HN 0.707 nan 8.250 nan 0.000 0.487 40 W N 6.188 127.490 121.300 0.003 0.000 2.499 40 W HA 0.272 4.932 4.660 -0.000 0.000 0.320 40 W C -1.134 175.347 176.519 -0.063 0.000 1.010 40 W CA -1.069 56.257 57.345 -0.032 0.000 1.267 40 W CB 0.546 30.003 29.460 -0.005 0.000 1.316 40 W HN 0.486 nan 8.180 nan 0.000 0.431 41 N N 7.232 125.845 118.700 -0.144 0.000 2.671 41 N HA -0.009 4.731 4.740 -0.000 0.000 0.274 41 N C 0.248 175.378 175.510 -0.632 0.000 1.188 41 N CA -0.028 52.832 53.050 -0.315 0.000 1.065 41 N CB 0.437 38.832 38.487 -0.153 0.000 1.415 41 N HN 0.330 nan 8.380 nan 0.000 0.511 42 M N 2.042 121.029 119.600 -1.022 0.000 2.246 42 M HA -0.009 4.471 4.480 -0.000 0.000 0.350 42 M C -0.301 175.820 176.300 -0.298 0.000 1.406 42 M CA 0.617 55.261 55.300 -1.094 0.000 1.089 42 M CB 0.084 31.870 32.600 -1.357 0.000 1.782 42 M HN 0.339 nan 8.290 nan 0.000 0.457 43 Q N 3.939 123.880 119.800 0.236 0.000 2.466 43 Q HA 0.225 4.565 4.340 -0.000 0.000 0.242 43 Q C -0.383 175.720 176.000 0.171 0.000 1.046 43 Q CA -0.576 55.394 55.803 0.278 0.000 0.841 43 Q CB 0.650 29.656 28.738 0.446 0.000 1.193 43 Q HN 0.578 nan 8.270 nan 0.000 0.508 44 N N 1.239 119.968 118.700 0.049 0.000 2.357 44 N HA -0.078 4.662 4.740 -0.000 0.000 0.257 44 N C 0.989 176.512 175.510 0.022 0.000 1.250 44 N CA 2.019 55.089 53.050 0.032 0.000 0.862 44 N CB 0.589 39.073 38.487 -0.005 0.000 1.066 44 N HN 0.858 nan 8.380 nan 0.000 0.468 45 G N 1.940 110.755 108.800 0.024 0.000 2.184 45 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 45 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 45 G C -0.204 174.663 174.900 -0.055 0.000 0.975 45 G CA 0.469 45.567 45.100 -0.003 0.000 0.642 45 G HN 0.636 nan 8.290 nan 0.000 0.536 46 K N 0.431 120.759 120.400 -0.121 0.000 2.123 46 K HA 0.658 4.977 4.320 -0.000 0.000 0.259 46 K C 0.402 176.747 176.600 -0.425 0.000 0.960 46 K CA -0.817 55.306 56.287 -0.274 0.000 0.872 46 K CB 2.256 34.530 32.500 -0.376 0.000 1.079 46 K HN 0.083 nan 8.250 nan 0.000 0.440 47 V N 1.579 121.263 119.914 -0.383 0.000 2.614 47 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 47 V C 0.914 176.595 176.094 -0.688 0.000 1.049 47 V CA 0.020 62.065 62.300 -0.424 0.000 1.038 47 V CB 1.149 32.828 31.823 -0.241 0.000 0.980 47 V HN 0.917 nan 8.190 nan 0.000 0.481 48 G N 2.953 111.179 108.800 -0.956 0.000 2.730 48 G HA2 0.726 4.686 3.960 -0.000 0.000 0.289 48 G HA3 0.726 4.686 3.960 -0.000 0.000 0.289 48 G C -0.966 173.478 174.900 -0.760 0.000 1.341 48 G CA -0.491 44.106 45.100 -0.838 0.000 0.932 48 G HN 0.594 nan 8.290 nan 0.000 0.481 49 T N -0.373 114.014 114.554 -0.277 0.000 2.900 49 T HA 0.711 5.061 4.350 -0.000 0.000 0.295 49 T C -0.556 174.040 174.700 -0.173 0.000 1.044 49 T CA -0.165 61.791 62.100 -0.240 0.000 0.995 49 T CB 1.814 70.577 68.868 -0.175 0.000 1.072 49 T HN 1.118 nan 8.240 nan 0.000 0.473 50 A N 2.512 125.033 122.820 -0.498 0.000 2.343 50 A HA 0.704 5.024 4.320 -0.000 0.000 0.308 50 A C -1.095 176.166 177.584 -0.537 0.000 1.092 50 A CA -0.702 51.014 52.037 -0.535 0.000 0.751 50 A CB 0.816 19.239 19.000 -0.961 0.000 1.203 50 A HN 0.871 nan 8.150 nan 0.000 0.452 51 H N 2.075 121.074 119.070 -0.118 0.000 2.505 51 H HA 0.542 5.098 4.556 -0.000 0.000 0.338 51 H C -1.333 173.988 175.328 -0.012 0.000 1.057 51 H CA -0.268 55.753 56.048 -0.046 0.000 1.202 51 H CB 1.637 31.379 29.762 -0.033 0.000 1.466 51 H HN 0.495 nan 8.280 nan 0.000 0.499 52 I N 5.176 125.819 120.570 0.122 0.000 2.436 52 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 52 I C 0.199 176.372 176.117 0.094 0.000 1.010 52 I CA -0.423 60.950 61.300 0.122 0.000 1.098 52 I CB 1.568 39.644 38.000 0.126 0.000 1.266 52 I HN 0.409 nan 8.210 nan 0.000 0.434 53 I N 3.083 123.674 120.570 0.034 0.000 2.828 53 I HA 0.740 4.910 4.170 -0.000 0.000 0.302 53 I C -1.688 174.337 176.117 -0.153 0.000 1.101 53 I CA -1.109 60.126 61.300 -0.108 0.000 1.031 53 I CB 2.585 40.530 38.000 -0.092 0.000 1.231 53 I HN 0.598 nan 8.210 nan 0.000 0.427 54 Y N 3.782 123.748 120.300 -0.558 0.000 2.465 54 Y HA 0.471 5.021 4.550 -0.000 0.000 0.323 54 Y C -2.015 173.630 175.900 -0.424 0.000 1.191 54 Y CA -0.758 57.042 58.100 -0.499 0.000 1.082 54 Y CB 1.634 39.686 38.460 -0.681 0.000 1.334 54 Y HN 0.955 nan 8.280 nan 0.000 0.449 55 N N 0.773 118.855 118.700 -1.030 0.000 2.284 55 N HA 0.389 5.129 4.740 -0.000 0.000 0.289 55 N C -0.339 174.663 175.510 -0.847 0.000 1.179 55 N CA -0.237 52.391 53.050 -0.704 0.000 0.774 55 N CB 1.942 40.204 38.487 -0.375 0.000 1.548 55 N HN 0.440 nan 8.380 nan 0.000 0.473 56 S N -0.140 115.311 115.700 -0.415 0.000 2.481 56 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 56 S C 1.338 175.831 174.600 -0.178 0.000 0.996 56 S CA 0.672 58.738 58.200 -0.222 0.000 0.942 56 S CB -0.519 62.664 63.200 -0.028 0.000 0.768 56 S HN 0.380 nan 8.310 nan 0.000 0.520 57 V N 2.362 122.161 119.914 -0.190 0.000 2.379 57 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 57 V C 2.144 178.154 176.094 -0.140 0.000 1.044 57 V CA 1.921 64.139 62.300 -0.136 0.000 1.036 57 V CB -0.558 31.191 31.823 -0.123 0.000 0.664 57 V HN 0.463 nan 8.190 nan 0.000 0.453 58 D N -0.660 119.625 120.400 -0.191 0.000 2.301 58 D HA 0.055 4.695 4.640 -0.000 0.000 0.206 58 D C 0.793 177.004 176.300 -0.148 0.000 0.979 58 D CA 0.160 54.066 54.000 -0.156 0.000 0.874 58 D CB 0.045 40.751 40.800 -0.158 0.000 0.968 58 D HN 0.394 nan 8.370 nan 0.000 0.510 59 K N 0.557 120.817 120.400 -0.234 0.000 3.150 59 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 59 K C 0.159 176.792 176.600 0.054 0.000 1.028 59 K CA 0.306 56.544 56.287 -0.082 0.000 0.753 59 K CB -1.236 31.268 32.500 0.007 0.000 1.288 59 K HN 0.159 nan 8.250 nan 0.000 0.473 60 R N 1.351 121.833 120.500 -0.029 0.000 2.502 60 R HA 0.359 4.699 4.340 -0.000 0.000 0.300 60 R C -1.391 175.051 176.300 0.237 0.000 0.984 60 R CA -0.903 55.250 56.100 0.088 0.000 0.882 60 R CB 1.007 31.301 30.300 -0.010 0.000 1.180 60 R HN 0.117 nan 8.270 nan 0.000 0.444 61 L N 3.327 124.757 121.223 0.345 0.000 2.264 61 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 61 L C -1.237 175.763 176.870 0.216 0.000 1.044 61 L CA 0.344 55.389 54.840 0.341 0.000 0.807 61 L CB 1.687 43.937 42.059 0.318 0.000 1.192 61 L HN 0.619 nan 8.230 nan 0.000 0.425 62 S N 3.525 119.318 115.700 0.154 0.000 2.568 62 S HA 0.976 5.446 4.470 -0.000 0.000 0.293 62 S C -0.846 173.820 174.600 0.110 0.000 1.089 62 S CA -0.461 57.806 58.200 0.112 0.000 0.945 62 S CB 1.853 65.089 63.200 0.059 0.000 1.077 62 S HN 0.924 nan 8.310 nan 0.000 0.485 63 A N 1.384 124.260 122.820 0.095 0.000 2.475 63 A HA 0.843 5.163 4.320 -0.000 0.000 0.301 63 A C -1.427 176.185 177.584 0.047 0.000 1.059 63 A CA -0.718 51.369 52.037 0.083 0.000 0.710 63 A CB 1.314 20.367 19.000 0.089 0.000 1.288 63 A HN 0.666 nan 8.150 nan 0.000 0.408 64 V N 1.437 121.380 119.914 0.048 0.000 2.577 64 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 64 V C -0.692 175.405 176.094 0.005 0.000 1.042 64 V CA -0.610 61.712 62.300 0.037 0.000 0.872 64 V CB 1.532 33.400 31.823 0.074 0.000 0.998 64 V HN 0.703 nan 8.190 nan 0.000 0.423 65 V N 3.910 123.793 119.914 -0.051 0.000 2.487 65 V HA 0.824 4.944 4.120 -0.000 0.000 0.298 65 V C 0.035 176.143 176.094 0.022 0.000 1.028 65 V CA -0.134 62.120 62.300 -0.077 0.000 0.860 65 V CB 1.920 33.524 31.823 -0.365 0.000 0.991 65 V HN 1.080 nan 8.190 nan 0.000 0.427 66 S N 4.375 120.151 115.700 0.126 0.000 2.651 66 S HA 0.855 5.325 4.470 -0.000 0.000 0.279 66 S C -1.819 173.015 174.600 0.391 0.000 1.148 66 S CA -0.686 57.616 58.200 0.170 0.000 0.837 66 S CB 2.392 65.673 63.200 0.134 0.000 1.138 66 S HN 0.376 nan 8.310 nan 0.000 0.478 67 Y N 0.143 120.494 120.300 0.085 0.000 2.442 67 Y HA 0.569 5.119 4.550 -0.000 0.000 0.344 67 Y C -2.641 173.274 175.900 0.025 0.000 0.976 67 Y CA -2.570 55.556 58.100 0.043 0.000 1.040 67 Y CB 1.306 39.812 38.460 0.077 0.000 1.228 67 Y HN 0.519 nan 8.280 nan 0.000 0.451 68 P HA -0.027 nan 4.420 nan 0.000 0.261 68 P C -0.436 176.911 177.300 0.079 0.000 1.173 68 P CA 0.948 64.089 63.100 0.067 0.000 0.760 68 P CB 0.098 31.806 31.700 0.014 0.000 0.783 69 N N -0.159 118.579 118.700 0.063 0.000 2.738 69 N HA -0.108 4.632 4.740 -0.000 0.000 0.249 69 N C -0.347 175.203 175.510 0.067 0.000 1.047 69 N CA 0.290 53.372 53.050 0.053 0.000 0.707 69 N CB -1.209 37.301 38.487 0.039 0.000 0.937 69 N HN 0.552 nan 8.380 nan 0.000 0.545 70 A N -0.110 122.760 122.820 0.084 0.000 2.594 70 A HA 0.590 4.910 4.320 -0.000 0.000 0.291 70 A C -1.160 176.463 177.584 0.065 0.000 1.105 70 A CA -0.754 51.333 52.037 0.083 0.000 0.694 70 A CB 1.280 20.359 19.000 0.132 0.000 1.291 70 A HN 0.144 nan 8.150 nan 0.000 0.410 71 D N 1.186 121.612 120.400 0.043 0.000 2.372 71 D HA 0.431 5.071 4.640 -0.000 0.000 0.243 71 D C 0.737 177.062 176.300 0.041 0.000 1.121 71 D CA 1.045 55.066 54.000 0.034 0.000 0.898 71 D CB 0.832 41.644 40.800 0.020 0.000 1.202 71 D HN 0.641 nan 8.370 nan 0.000 0.428 72 S N 0.239 115.964 115.700 0.042 0.000 2.681 72 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 72 S C -0.541 174.086 174.600 0.044 0.000 1.113 72 S CA -1.081 57.147 58.200 0.047 0.000 1.013 72 S CB 1.789 65.018 63.200 0.048 0.000 1.076 72 S HN 0.477 nan 8.310 nan 0.000 0.534 73 A N 1.309 124.153 122.820 0.040 0.000 2.305 73 A HA 0.743 5.063 4.320 -0.000 0.000 0.322 73 A C -0.130 177.460 177.584 0.009 0.000 1.187 73 A CA -0.650 51.409 52.037 0.036 0.000 0.825 73 A CB 0.662 19.688 19.000 0.043 0.000 1.164 73 A HN 0.822 nan 8.150 nan 0.000 0.498 74 T N 1.132 115.702 114.554 0.026 0.000 2.916 74 T HA 0.589 4.938 4.350 -0.000 0.000 0.298 74 T C -1.253 173.475 174.700 0.046 0.000 1.031 74 T CA -0.447 61.670 62.100 0.029 0.000 0.993 74 T CB 1.487 70.372 68.868 0.028 0.000 1.045 74 T HN 1.177 nan 8.240 nan 0.000 0.454 75 V N 2.172 122.119 119.914 0.056 0.000 2.851 75 V HA 0.811 4.931 4.120 -0.000 0.000 0.307 75 V C -1.268 174.888 176.094 0.103 0.000 1.129 75 V CA -0.184 62.165 62.300 0.082 0.000 0.932 75 V CB 2.300 34.175 31.823 0.087 0.000 1.024 75 V HN 0.958 nan 8.190 nan 0.000 0.426 76 S N 4.744 120.519 115.700 0.125 0.000 2.632 76 S HA 0.848 5.318 4.470 -0.000 0.000 0.289 76 S C -1.941 172.805 174.600 0.244 0.000 1.115 76 S CA -0.486 57.807 58.200 0.154 0.000 0.889 76 S CB 1.997 65.257 63.200 0.099 0.000 1.116 76 S HN 0.939 nan 8.310 nan 0.000 0.486 77 Y N 1.242 121.589 120.300 0.080 0.000 2.348 77 Y HA 0.243 4.793 4.550 -0.000 0.000 0.321 77 Y C -1.706 174.247 175.900 0.088 0.000 1.163 77 Y CA -0.836 57.310 58.100 0.076 0.000 1.070 77 Y CB 0.991 39.499 38.460 0.080 0.000 1.250 77 Y HN 0.589 nan 8.280 nan 0.000 0.425 78 D N 5.671 125.828 120.400 -0.405 0.000 2.342 78 D HA 0.275 4.915 4.640 -0.000 0.000 0.260 78 D C -0.817 175.222 176.300 -0.435 0.000 1.278 78 D CA 0.709 54.526 54.000 -0.303 0.000 0.910 78 D CB 1.606 42.259 40.800 -0.245 0.000 1.079 78 D HN 0.302 nan 8.370 nan 0.000 0.496 79 V N 2.907 122.763 119.914 -0.096 0.000 2.777 79 V HA 0.131 4.251 4.120 -0.000 0.000 0.306 79 V C -1.348 174.821 176.094 0.124 0.000 1.112 79 V CA -0.915 61.393 62.300 0.014 0.000 0.917 79 V CB 2.465 34.407 31.823 0.198 0.000 1.018 79 V HN 0.381 nan 8.190 nan 0.000 0.426 80 D N 6.133 126.572 120.400 0.064 0.000 2.411 80 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 80 D C 1.051 177.355 176.300 0.007 0.000 1.156 80 D CA -0.187 53.852 54.000 0.065 0.000 0.874 80 D CB 1.412 42.208 40.800 -0.007 0.000 1.034 80 D HN 0.626 nan 8.370 nan 0.000 0.502 81 L N 2.776 124.014 121.223 0.025 0.000 2.353 81 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 81 L C 1.293 178.002 176.870 -0.268 0.000 1.133 81 L CA 0.663 55.455 54.840 -0.081 0.000 0.798 81 L CB -0.131 41.860 42.059 -0.114 0.000 0.922 81 L HN 0.314 nan 8.230 nan 0.000 0.445 82 D N 0.090 120.216 120.400 -0.455 0.000 2.144 82 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 82 D C 1.315 177.158 176.300 -0.761 0.000 0.984 82 D CA 1.031 54.371 54.000 -1.099 0.000 0.834 82 D CB -0.182 40.126 40.800 -0.821 0.000 0.955 82 D HN 0.286 nan 8.370 nan 0.000 0.465 83 N N 0.022 118.512 118.700 -0.349 0.000 2.295 83 N HA 0.073 4.813 4.740 -0.000 0.000 0.221 83 N C 0.447 175.913 175.510 -0.073 0.000 1.129 83 N CA 0.109 53.051 53.050 -0.180 0.000 0.836 83 N CB 1.706 40.125 38.487 -0.114 0.000 1.040 83 N HN 0.111 nan 8.380 nan 0.000 0.494 84 V N -0.663 119.216 119.914 -0.060 0.000 3.165 84 V HA 0.250 4.370 4.120 -0.000 0.000 0.231 84 V C 0.434 176.582 176.094 0.090 0.000 1.365 84 V CA 0.335 62.652 62.300 0.028 0.000 1.286 84 V CB 0.817 32.664 31.823 0.040 0.000 1.081 84 V HN 0.028 nan 8.190 nan 0.000 0.477 85 L N 2.610 123.910 121.223 0.129 0.000 2.330 85 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 85 L C -2.463 174.714 176.870 0.512 0.000 1.013 85 L CA -1.864 53.135 54.840 0.266 0.000 0.816 85 L CB 1.856 44.077 42.059 0.270 0.000 1.287 85 L HN 0.059 nan 8.230 nan 0.000 0.435 86 P HA 0.047 nan 4.420 nan 0.000 0.274 86 P C -0.205 177.280 177.300 0.308 0.000 1.237 86 P CA -0.403 62.938 63.100 0.402 0.000 0.793 86 P CB 0.618 32.463 31.700 0.241 0.000 0.977 87 E N 0.169 120.251 120.200 -0.196 0.000 2.338 87 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 87 E C -0.444 175.842 176.600 -0.524 0.000 1.007 87 E CA 0.667 56.412 56.400 -1.092 0.000 0.849 87 E CB -0.233 28.492 29.700 -1.625 0.000 0.774 87 E HN 0.392 nan 8.360 nan 0.000 0.506 88 W N 1.174 122.408 121.300 -0.111 0.000 2.475 88 W HA 0.445 5.105 4.660 -0.000 0.000 0.317 88 W C -0.367 176.154 176.519 0.003 0.000 1.046 88 W CA -0.753 56.568 57.345 -0.040 0.000 1.215 88 W CB 1.851 31.261 29.460 -0.084 0.000 1.335 88 W HN -0.077 nan 8.180 nan 0.000 0.471 89 V N 0.525 120.573 119.914 0.223 0.000 3.112 89 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 89 V C -1.074 175.086 176.094 0.111 0.000 1.364 89 V CA -1.796 60.586 62.300 0.137 0.000 1.058 89 V CB 2.151 34.017 31.823 0.072 0.000 1.079 89 V HN 0.515 nan 8.190 nan 0.000 0.463 90 R N -0.230 120.288 120.500 0.030 0.000 2.750 90 R HA 0.865 5.205 4.340 -0.000 0.000 0.281 90 R C -1.122 175.063 176.300 -0.191 0.000 0.972 90 R CA -0.461 55.635 56.100 -0.007 0.000 0.912 90 R CB 2.258 32.572 30.300 0.024 0.000 1.187 90 R HN 1.076 nan 8.270 nan 0.000 0.464 91 V N -0.518 119.261 119.914 -0.224 0.000 2.815 91 V HA 1.035 5.155 4.120 -0.000 0.000 0.314 91 V C -0.023 175.855 176.094 -0.360 0.000 1.064 91 V CA -0.320 61.693 62.300 -0.479 0.000 0.952 91 V CB 1.599 33.090 31.823 -0.553 0.000 1.020 91 V HN 0.910 nan 8.190 nan 0.000 0.439 92 G N 1.858 110.152 108.800 -0.845 0.000 2.561 92 G HA2 0.615 4.575 3.960 -0.000 0.000 0.310 92 G HA3 0.615 4.575 3.960 -0.000 0.000 0.310 92 G C -2.007 172.447 174.900 -0.744 0.000 1.292 92 G CA -0.953 43.798 45.100 -0.582 0.000 0.811 92 G HN 0.884 nan 8.290 nan 0.000 0.482 93 L N 0.626 121.611 121.223 -0.397 0.000 2.385 93 L HA 0.746 5.086 4.340 -0.000 0.000 0.273 93 L C -0.181 176.688 176.870 -0.001 0.000 0.990 93 L CA -0.825 53.832 54.840 -0.305 0.000 0.821 93 L CB 2.223 43.849 42.059 -0.722 0.000 1.279 93 L HN 0.562 nan 8.230 nan 0.000 0.412 94 S N 1.751 117.427 115.700 -0.040 0.000 2.542 94 S HA 0.951 5.421 4.470 -0.000 0.000 0.293 94 S C -1.061 173.444 174.600 -0.159 0.000 1.089 94 S CA -0.209 57.887 58.200 -0.172 0.000 0.961 94 S CB 1.921 64.854 63.200 -0.445 0.000 1.062 94 S HN 0.777 nan 8.310 nan 0.000 0.483 95 A N 2.045 124.783 122.820 -0.138 0.000 2.594 95 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 95 A C -0.633 176.907 177.584 -0.073 0.000 1.105 95 A CA -0.404 51.580 52.037 -0.089 0.000 0.694 95 A CB 1.433 20.393 19.000 -0.067 0.000 1.291 95 A HN 1.662 nan 8.150 nan 0.000 0.410 96 S N -0.738 114.941 115.700 -0.034 0.000 2.615 96 S HA 0.921 5.391 4.470 -0.000 0.000 0.269 96 S C -0.557 174.055 174.600 0.020 0.000 1.161 96 S CA 0.114 58.302 58.200 -0.020 0.000 0.817 96 S CB 1.446 64.628 63.200 -0.030 0.000 1.131 96 S HN 2.240 nan 8.310 nan 0.000 0.467 97 T N -2.315 112.253 114.554 0.024 0.000 2.843 97 T HA 0.900 5.250 4.350 -0.000 0.000 0.302 97 T C 0.285 175.011 174.700 0.043 0.000 1.232 97 T CA -0.205 61.929 62.100 0.056 0.000 1.009 97 T CB 1.176 70.074 68.868 0.051 0.000 1.254 97 T HN 1.451 nan 8.240 nan 0.000 0.504 98 G N -0.015 108.824 108.800 0.064 0.000 3.420 98 G HA2 0.452 4.411 3.960 -0.000 0.000 0.183 98 G HA3 0.452 4.411 3.960 -0.000 0.000 0.183 98 G C 0.444 175.334 174.900 -0.017 0.000 1.315 98 G CA 0.040 45.153 45.100 0.022 0.000 0.958 98 G HN 0.785 nan 8.290 nan 0.000 0.745 99 L N -0.180 120.996 121.223 -0.079 0.000 2.017 99 L HA 0.321 4.661 4.340 -0.000 0.000 0.208 99 L C 0.461 177.148 176.870 -0.305 0.000 1.073 99 L CA 1.045 55.724 54.840 -0.268 0.000 0.745 99 L CB -0.682 41.098 42.059 -0.465 0.000 0.894 99 L HN 0.317 nan 8.230 nan 0.000 0.432 100 Y N 0.787 121.167 120.300 0.133 0.000 2.419 100 Y HA 0.496 5.045 4.550 -0.000 0.000 0.328 100 Y C 0.481 176.444 175.900 0.105 0.000 1.162 100 Y CA -1.111 57.064 58.100 0.124 0.000 1.174 100 Y CB 0.751 39.327 38.460 0.192 0.000 1.228 100 Y HN 0.044 nan 8.280 nan 0.000 0.473 101 K N 0.668 121.214 120.400 0.243 0.000 2.372 101 K HA 0.805 5.125 4.320 -0.000 0.000 0.251 101 K C -1.438 175.237 176.600 0.125 0.000 1.055 101 K CA -0.921 55.455 56.287 0.149 0.000 0.879 101 K CB 2.964 35.520 32.500 0.093 0.000 1.384 101 K HN 0.854 nan 8.250 nan 0.000 0.465 102 E N -0.828 119.428 120.200 0.093 0.000 2.403 102 E HA 0.181 4.531 4.350 -0.000 0.000 0.280 102 E C -1.410 175.232 176.600 0.069 0.000 1.101 102 E CA -1.043 55.405 56.400 0.080 0.000 0.856 102 E CB 0.903 30.655 29.700 0.087 0.000 1.303 102 E HN 0.672 nan 8.360 nan 0.000 0.441 103 T N -0.774 113.822 114.554 0.070 0.000 2.845 103 T HA 0.462 4.812 4.350 -0.000 0.000 0.288 103 T C -0.357 174.392 174.700 0.081 0.000 0.980 103 T CA -0.788 61.349 62.100 0.062 0.000 1.071 103 T CB 0.274 69.177 68.868 0.058 0.000 0.941 103 T HN 0.501 nan 8.240 nan 0.000 0.487 104 N N 1.797 120.532 118.700 0.059 0.000 3.012 104 N HA 0.276 5.016 4.740 -0.000 0.000 0.270 104 N C -0.930 174.612 175.510 0.053 0.000 1.469 104 N CA -0.584 52.506 53.050 0.067 0.000 0.928 104 N CB 0.954 39.455 38.487 0.024 0.000 1.219 104 N HN 0.585 nan 8.380 nan 0.000 0.492 105 T N 1.503 116.113 114.554 0.094 0.000 2.806 105 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 105 T C 0.181 174.957 174.700 0.127 0.000 0.966 105 T CA -0.227 61.916 62.100 0.071 0.000 1.060 105 T CB 1.041 69.952 68.868 0.071 0.000 0.927 105 T HN 0.124 nan 8.240 nan 0.000 0.485 106 I N 4.458 125.060 120.570 0.055 0.000 2.339 106 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 106 I C 0.376 176.610 176.117 0.195 0.000 0.994 106 I CA -0.629 60.754 61.300 0.139 0.000 1.191 106 I CB 1.472 39.476 38.000 0.006 0.000 1.343 106 I HN 0.536 nan 8.210 nan 0.000 0.458 107 L N 4.451 125.846 121.223 0.286 0.000 2.463 107 L HA 0.135 4.474 4.340 -0.000 0.000 0.219 107 L C 0.813 177.944 176.870 0.435 0.000 1.088 107 L CA 0.627 55.648 54.840 0.302 0.000 0.849 107 L CB -0.253 41.917 42.059 0.185 0.000 1.012 107 L HN 0.785 nan 8.230 nan 0.000 0.468 108 S N -2.659 113.344 115.700 0.506 0.000 2.552 108 S HA 0.532 5.002 4.470 -0.000 0.000 0.272 108 S C -2.168 172.864 174.600 0.720 0.000 1.150 108 S CA -0.769 57.756 58.200 0.543 0.000 0.849 108 S CB 1.427 64.825 63.200 0.330 0.000 1.113 108 S HN 0.090 nan 8.310 nan 0.000 0.458 109 W N 2.748 124.350 121.300 0.502 0.000 3.544 109 W HA 0.660 5.320 4.660 -0.000 0.000 0.326 109 W C -1.373 175.404 176.519 0.430 0.000 1.137 109 W CA -0.175 57.496 57.345 0.544 0.000 1.252 109 W CB 1.467 31.349 29.460 0.703 0.000 1.302 109 W HN 1.277 nan 8.180 nan 0.000 0.467 110 S N 4.755 120.608 115.700 0.255 0.000 2.542 110 S HA 0.889 5.359 4.470 -0.000 0.000 0.293 110 S C -1.616 172.747 174.600 -0.395 0.000 1.089 110 S CA -0.597 57.468 58.200 -0.226 0.000 0.961 110 S CB 2.659 65.814 63.200 -0.075 0.000 1.062 110 S HN 0.597 nan 8.310 nan 0.000 0.483 111 F N 0.715 119.938 119.950 -1.212 0.000 2.608 111 F HA 0.683 5.210 4.527 -0.000 0.000 0.309 111 F C -1.231 174.114 175.800 -0.758 0.000 1.103 111 F CA -0.028 57.364 58.000 -1.015 0.000 0.954 111 F CB 2.255 40.325 39.000 -1.551 0.000 1.267 111 F HN 0.762 nan 8.300 nan 0.000 0.444 112 T N 3.274 117.202 114.554 -1.043 0.000 2.991 112 T HA 0.479 4.829 4.350 -0.000 0.000 0.303 112 T C -1.407 172.870 174.700 -0.705 0.000 1.015 112 T CA -0.756 60.986 62.100 -0.598 0.000 1.007 112 T CB 1.513 70.264 68.868 -0.195 0.000 1.034 112 T HN 0.558 nan 8.240 nan 0.000 0.446 113 S N 2.683 118.140 115.700 -0.406 0.000 2.561 113 S HA 0.622 5.092 4.470 -0.000 0.000 0.303 113 S C -1.037 173.537 174.600 -0.043 0.000 1.110 113 S CA -0.773 57.332 58.200 -0.159 0.000 1.034 113 S CB 0.546 63.752 63.200 0.010 0.000 1.010 113 S HN 0.558 nan 8.310 nan 0.000 0.482 114 K N 3.336 123.728 120.400 -0.015 0.000 2.270 114 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 114 K C -1.557 175.040 176.600 -0.005 0.000 0.936 114 K CA -0.687 55.589 56.287 -0.018 0.000 0.809 114 K CB 1.870 34.342 32.500 -0.046 0.000 1.131 114 K HN 0.539 nan 8.250 nan 0.000 0.427 115 L N 2.623 123.836 121.223 -0.017 0.000 2.438 115 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 115 L C -1.261 175.591 176.870 -0.029 0.000 0.972 115 L CA -0.392 54.427 54.840 -0.035 0.000 0.831 115 L CB 1.593 43.600 42.059 -0.087 0.000 1.273 115 L HN 0.428 nan 8.230 nan 0.000 0.405 116 K N 2.422 122.803 120.400 -0.030 0.000 2.507 116 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 116 K C -0.611 175.979 176.600 -0.016 0.000 0.969 116 K CA -0.264 56.008 56.287 -0.026 0.000 0.908 116 K CB 1.693 34.168 32.500 -0.042 0.000 1.127 116 K HN 0.578 nan 8.250 nan 0.000 0.437 117 S N 1.217 116.915 115.700 -0.003 0.000 2.646 117 S HA 0.189 4.659 4.470 -0.000 0.000 0.273 117 S C 0.295 174.902 174.600 0.012 0.000 1.168 117 S CA -0.626 57.578 58.200 0.007 0.000 1.013 117 S CB 0.406 63.617 63.200 0.019 0.000 1.098 117 S HN 0.622 nan 8.310 nan 0.000 0.544 118 N N 1.226 119.938 118.700 0.019 0.000 3.210 118 N HA 0.150 4.890 4.740 -0.000 0.000 0.314 118 N C -1.240 174.284 175.510 0.023 0.000 1.291 118 N CA -0.076 52.986 53.050 0.020 0.000 1.202 118 N CB 0.137 38.638 38.487 0.023 0.000 1.475 118 N HN 0.101 nan 8.380 nan 0.000 0.554 119 S N -0.185 115.530 115.700 0.025 0.000 2.566 119 S HA 0.166 4.636 4.470 -0.000 0.000 0.273 119 S C -0.221 174.403 174.600 0.040 0.000 1.157 119 S CA -0.827 57.392 58.200 0.032 0.000 0.938 119 S CB 1.844 65.066 63.200 0.037 0.000 1.087 119 S HN 0.128 nan 8.310 nan 0.000 0.474 120 T N 4.067 118.649 114.554 0.046 0.000 2.758 120 T HA 0.068 4.418 4.350 -0.000 0.000 0.281 120 T C 0.844 175.627 174.700 0.139 0.000 0.963 120 T CA 0.738 62.878 62.100 0.068 0.000 1.201 120 T CB -0.369 68.535 68.868 0.060 0.000 0.906 120 T HN 0.836 nan 8.240 nan 0.000 0.528 121 H N 0.606 119.674 119.070 -0.004 0.000 3.395 121 H HA -0.133 4.423 4.556 -0.000 0.000 0.222 121 H C -0.196 175.131 175.328 -0.003 0.000 1.099 121 H CA 0.961 57.006 56.048 -0.006 0.000 1.182 121 H CB -0.670 29.088 29.762 -0.006 0.000 1.188 121 H HN 0.641 nan 8.280 nan 0.000 0.317 122 E N 1.743 122.012 120.200 0.115 0.000 2.003 122 E HA 0.268 4.618 4.350 -0.000 0.000 0.279 122 E C 0.101 176.733 176.600 0.053 0.000 1.132 122 E CA 0.080 56.533 56.400 0.087 0.000 0.888 122 E CB 0.711 30.448 29.700 0.062 0.000 1.056 122 E HN 0.245 nan 8.360 nan 0.000 0.399 123 T N 2.957 117.548 114.554 0.061 0.000 2.824 123 T HA 0.402 4.752 4.350 -0.000 0.000 0.282 123 T C -0.119 174.605 174.700 0.040 0.000 0.993 123 T CA -0.898 61.219 62.100 0.030 0.000 0.967 123 T CB 1.002 69.874 68.868 0.007 0.000 0.960 123 T HN 0.120 nan 8.240 nan 0.000 0.441 124 N N 1.456 120.177 118.700 0.034 0.000 2.399 124 N HA 0.778 5.518 4.740 -0.000 0.000 0.295 124 N C -1.021 174.513 175.510 0.039 0.000 1.048 124 N CA -0.461 52.620 53.050 0.052 0.000 0.886 124 N CB 1.706 40.238 38.487 0.074 0.000 1.185 124 N HN 0.886 nan 8.380 nan 0.000 0.487 125 A N 1.274 124.124 122.820 0.049 0.000 2.549 125 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 125 A C -1.802 175.822 177.584 0.065 0.000 1.061 125 A CA -0.531 51.528 52.037 0.036 0.000 0.690 125 A CB 1.066 20.069 19.000 0.005 0.000 1.287 125 A HN 0.548 nan 8.150 nan 0.000 0.402 126 L N 1.561 122.822 121.223 0.064 0.000 2.385 126 L HA 0.855 5.194 4.340 -0.000 0.000 0.273 126 L C -0.977 175.914 176.870 0.034 0.000 0.990 126 L CA -0.127 54.773 54.840 0.100 0.000 0.821 126 L CB 1.890 44.058 42.059 0.182 0.000 1.279 126 L HN 0.917 nan 8.230 nan 0.000 0.412 127 H N 4.407 123.425 119.070 -0.086 0.000 2.966 127 H HA 0.634 5.190 4.556 -0.000 0.000 0.347 127 H C -1.835 173.371 175.328 -0.204 0.000 1.048 127 H CA -0.635 55.273 56.048 -0.233 0.000 1.295 127 H CB 1.136 30.783 29.762 -0.191 0.000 1.744 127 H HN 0.508 nan 8.280 nan 0.000 0.513 128 F N 3.350 122.712 119.950 -0.980 0.000 2.588 128 F HA 0.665 5.192 4.527 -0.000 0.000 0.314 128 F C -1.581 173.550 175.800 -1.115 0.000 1.069 128 F CA -1.465 55.949 58.000 -0.976 0.000 0.931 128 F CB 1.816 40.163 39.000 -1.088 0.000 1.260 128 F HN 0.553 nan 8.300 nan 0.000 0.465 129 M N 3.714 122.931 119.600 -0.637 0.000 2.271 129 M HA 0.572 5.052 4.480 -0.000 0.000 0.285 129 M C -2.508 173.518 176.300 -0.457 0.000 1.059 129 M CA -0.376 54.652 55.300 -0.454 0.000 0.940 129 M CB 1.744 34.217 32.600 -0.212 0.000 1.636 129 M HN 0.680 nan 8.290 nan 0.000 0.460 130 F N 3.868 123.816 119.950 -0.003 0.000 2.427 130 F HA 0.436 4.963 4.527 -0.000 0.000 0.348 130 F C 0.823 176.551 175.800 -0.119 0.000 1.125 130 F CA -0.611 57.278 58.000 -0.185 0.000 0.989 130 F CB 1.063 39.803 39.000 -0.434 0.000 1.165 130 F HN 0.619 nan 8.300 nan 0.000 0.442 131 N N 1.694 120.431 118.700 0.062 0.000 2.294 131 N HA 0.027 4.767 4.740 -0.000 0.000 0.186 131 N C -0.513 175.042 175.510 0.075 0.000 1.107 131 N CA 0.406 53.509 53.050 0.090 0.000 0.884 131 N CB 0.727 39.259 38.487 0.074 0.000 1.030 131 N HN 0.733 nan 8.380 nan 0.000 0.482 132 Q N -0.607 119.175 119.800 -0.029 0.000 2.352 132 Q HA 0.365 4.705 4.340 -0.000 0.000 0.270 132 Q C -1.694 174.229 176.000 -0.129 0.000 1.006 132 Q CA -0.677 55.142 55.803 0.027 0.000 0.880 132 Q CB 0.810 29.595 28.738 0.077 0.000 1.392 132 Q HN -0.146 nan 8.270 nan 0.000 0.401 133 F N 1.270 121.264 119.950 0.073 0.000 2.421 133 F HA 0.536 5.063 4.527 -0.000 0.000 0.337 133 F C 0.419 176.225 175.800 0.011 0.000 1.105 133 F CA -0.513 57.488 58.000 0.002 0.000 1.049 133 F CB 2.042 41.011 39.000 -0.052 0.000 1.139 133 F HN 0.638 nan 8.300 nan 0.000 0.479 134 S N 1.693 117.482 115.700 0.148 0.000 2.687 134 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 134 S C 1.098 175.746 174.600 0.078 0.000 1.170 134 S CA -1.010 57.248 58.200 0.096 0.000 1.008 134 S CB 1.610 64.850 63.200 0.065 0.000 1.026 134 S HN 0.818 nan 8.310 nan 0.000 0.541 135 K N 0.180 120.611 120.400 0.052 0.000 2.074 135 K HA -0.202 4.117 4.320 -0.000 0.000 0.209 135 K C -0.078 176.531 176.600 0.015 0.000 1.048 135 K CA 2.035 58.339 56.287 0.029 0.000 0.926 135 K CB -0.316 32.196 32.500 0.020 0.000 0.713 135 K HN 0.594 nan 8.250 nan 0.000 0.444 136 D N 1.283 121.692 120.400 0.016 0.000 2.485 136 D HA 0.060 4.700 4.640 -0.000 0.000 0.256 136 D C -1.254 175.049 176.300 0.005 0.000 1.141 136 D CA -0.471 53.530 54.000 0.001 0.000 0.942 136 D CB 0.996 41.795 40.800 -0.001 0.000 1.003 136 D HN 0.136 nan 8.370 nan 0.000 0.507 137 Q N 2.801 122.601 119.800 -0.001 0.000 2.678 137 Q HA 0.163 4.503 4.340 -0.000 0.000 0.222 137 Q C 0.818 176.792 176.000 -0.044 0.000 1.281 137 Q CA 0.008 55.810 55.803 -0.002 0.000 0.994 137 Q CB 0.442 29.184 28.738 0.007 0.000 1.452 137 Q HN 0.303 nan 8.270 nan 0.000 0.570 138 K N 1.060 121.442 120.400 -0.031 0.000 2.209 138 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 138 K C 0.450 176.986 176.600 -0.108 0.000 1.048 138 K CA 1.384 57.627 56.287 -0.074 0.000 0.940 138 K CB 0.269 32.758 32.500 -0.018 0.000 0.729 138 K HN 0.617 nan 8.250 nan 0.000 0.451 139 D N 0.171 120.562 120.400 -0.014 0.000 2.324 139 D HA -0.001 4.639 4.640 -0.000 0.000 0.235 139 D C 0.177 176.408 176.300 -0.114 0.000 1.095 139 D CA 0.251 54.245 54.000 -0.010 0.000 0.871 139 D CB -0.094 40.772 40.800 0.110 0.000 0.906 139 D HN 0.048 nan 8.370 nan 0.000 0.522 140 L N 0.086 121.216 121.223 -0.156 0.000 2.354 140 L HA 0.484 4.823 4.340 -0.000 0.000 0.269 140 L C -0.436 176.303 176.870 -0.219 0.000 1.005 140 L CA -1.109 53.656 54.840 -0.125 0.000 0.819 140 L CB 2.596 44.616 42.059 -0.065 0.000 1.311 140 L HN -0.158 nan 8.230 nan 0.000 0.423 141 I N 3.983 124.466 120.570 -0.144 0.000 2.371 141 I HA 0.298 4.468 4.170 -0.000 0.000 0.282 141 I C -0.497 175.574 176.117 -0.077 0.000 1.031 141 I CA -0.334 60.874 61.300 -0.154 0.000 1.180 141 I CB 1.086 39.024 38.000 -0.103 0.000 1.336 141 I HN 0.306 nan 8.210 nan 0.000 0.467 142 L N 6.967 128.134 121.223 -0.094 0.000 2.305 142 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 142 L C -0.126 176.704 176.870 -0.067 0.000 1.085 142 L CA -0.348 54.446 54.840 -0.076 0.000 0.813 142 L CB 0.816 42.823 42.059 -0.086 0.000 1.157 142 L HN 0.557 nan 8.230 nan 0.000 0.436 143 Q N 1.567 121.332 119.800 -0.059 0.000 2.394 143 Q HA 0.617 4.957 4.340 -0.000 0.000 0.273 143 Q C 0.336 176.296 176.000 -0.067 0.000 1.089 143 Q CA -0.291 55.477 55.803 -0.058 0.000 0.812 143 Q CB 2.605 31.313 28.738 -0.050 0.000 1.353 143 Q HN 0.821 nan 8.270 nan 0.000 0.438 144 G N 1.959 110.721 108.800 -0.064 0.000 2.550 144 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.277 144 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.277 144 G C -0.152 174.712 174.900 -0.059 0.000 1.190 144 G CA 0.233 45.294 45.100 -0.064 0.000 0.971 144 G HN 0.756 nan 8.290 nan 0.000 0.559 145 D N 1.942 122.306 120.400 -0.059 0.000 2.328 145 D HA 0.400 5.040 4.640 -0.000 0.000 0.226 145 D C 1.424 177.687 176.300 -0.062 0.000 1.066 145 D CA 0.877 54.845 54.000 -0.054 0.000 0.861 145 D CB -0.194 40.579 40.800 -0.045 0.000 0.912 145 D HN 0.867 nan 8.370 nan 0.000 0.521 146 A N 1.211 123.986 122.820 -0.074 0.000 2.511 146 A HA 0.403 4.723 4.320 -0.000 0.000 0.242 146 A C 0.795 178.325 177.584 -0.090 0.000 1.069 146 A CA 0.177 52.159 52.037 -0.092 0.000 0.763 146 A CB 0.126 19.064 19.000 -0.103 0.000 1.001 146 A HN 0.180 nan 8.150 nan 0.000 0.498 147 T N -0.763 113.729 114.554 -0.103 0.000 2.868 147 T HA 0.758 5.108 4.350 -0.000 0.000 0.306 147 T C -0.093 174.534 174.700 -0.122 0.000 1.224 147 T CA -0.018 62.027 62.100 -0.092 0.000 1.012 147 T CB 1.448 70.278 68.868 -0.063 0.000 1.221 147 T HN 1.348 nan 8.240 nan 0.000 0.499 148 T N -2.297 112.200 114.554 -0.094 0.000 2.678 148 T HA 0.777 5.126 4.350 -0.000 0.000 0.260 148 T C 1.416 176.108 174.700 -0.014 0.000 0.932 148 T CA 0.236 62.285 62.100 -0.086 0.000 1.043 148 T CB 0.850 69.702 68.868 -0.027 0.000 1.413 148 T HN 2.179 nan 8.240 nan 0.000 0.568 149 G N 0.406 109.232 108.800 0.045 0.000 2.458 149 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.237 149 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.237 149 G C 0.644 175.570 174.900 0.042 0.000 1.113 149 G CA 0.528 45.656 45.100 0.047 0.000 0.655 149 G HN 1.305 nan 8.290 nan 0.000 0.513 150 T N 2.564 117.133 114.554 0.025 0.000 4.750 150 T HA 0.392 4.742 4.350 -0.000 0.000 0.216 150 T C 0.160 174.885 174.700 0.042 0.000 0.791 150 T CA 0.800 62.914 62.100 0.024 0.000 1.057 150 T CB -0.601 68.271 68.868 0.007 0.000 1.433 150 T HN 0.587 nan 8.240 nan 0.000 1.019 151 D N 1.465 121.896 120.400 0.051 0.000 3.142 151 D HA -0.104 4.536 4.640 -0.000 0.000 0.221 151 D C 1.251 177.604 176.300 0.087 0.000 1.193 151 D CA 1.824 55.861 54.000 0.061 0.000 0.900 151 D CB -1.236 39.592 40.800 0.047 0.000 0.886 151 D HN 0.733 nan 8.370 nan 0.000 0.399 152 G N 0.749 109.621 108.800 0.121 0.000 2.420 152 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 152 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 152 G C 0.441 175.510 174.900 0.282 0.000 1.117 152 G CA 0.108 45.316 45.100 0.179 0.000 0.657 152 G HN 0.571 nan 8.290 nan 0.000 0.512 153 N N 0.433 119.240 118.700 0.178 0.000 2.434 153 N HA 0.562 5.302 4.740 -0.000 0.000 0.266 153 N C -0.645 174.813 175.510 -0.086 0.000 1.223 153 N CA -0.232 52.892 53.050 0.123 0.000 0.972 153 N CB 1.887 40.416 38.487 0.070 0.000 1.207 153 N HN 0.458 nan 8.380 nan 0.000 0.525 154 L N 1.092 122.108 121.223 -0.346 0.000 2.294 154 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 154 L C -0.547 176.163 176.870 -0.267 0.000 1.015 154 L CA -0.333 54.183 54.840 -0.540 0.000 0.831 154 L CB 0.590 41.979 42.059 -1.116 0.000 1.217 154 L HN 0.275 nan 8.230 nan 0.000 0.420 155 E N 6.027 126.123 120.200 -0.174 0.000 2.044 155 E HA 0.146 4.496 4.350 -0.000 0.000 0.282 155 E C 0.904 177.436 176.600 -0.113 0.000 1.031 155 E CA -0.082 56.256 56.400 -0.103 0.000 0.824 155 E CB 1.405 31.068 29.700 -0.062 0.000 1.076 155 E HN 0.770 nan 8.360 nan 0.000 0.395 156 L N 1.589 122.746 121.223 -0.109 0.000 2.093 156 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 156 L C 1.418 178.241 176.870 -0.078 0.000 1.085 156 L CA 1.238 56.013 54.840 -0.110 0.000 0.755 156 L CB -0.256 41.736 42.059 -0.112 0.000 0.904 156 L HN 0.413 nan 8.230 nan 0.000 0.435 157 T N -3.186 111.336 114.554 -0.052 0.000 2.942 157 T HA 0.391 4.741 4.350 -0.000 0.000 0.289 157 T C 0.134 174.818 174.700 -0.027 0.000 1.044 157 T CA -1.051 61.026 62.100 -0.037 0.000 1.023 157 T CB 1.723 70.579 68.868 -0.020 0.000 1.123 157 T HN -0.107 nan 8.240 nan 0.000 0.512 158 R N 0.894 121.381 120.500 -0.023 0.000 2.504 158 R HA 0.332 4.671 4.340 -0.000 0.000 0.291 158 R C -0.793 175.503 176.300 -0.007 0.000 0.974 158 R CA 0.035 56.125 56.100 -0.017 0.000 1.077 158 R CB -0.018 30.273 30.300 -0.015 0.000 0.926 158 R HN 0.555 nan 8.270 nan 0.000 0.407 159 V N 2.600 122.510 119.914 -0.007 0.000 2.638 159 V HA 0.156 4.275 4.120 -0.000 0.000 0.306 159 V C 0.491 176.585 176.094 0.000 0.000 1.052 159 V CA -0.880 61.421 62.300 0.001 0.000 0.885 159 V CB 2.008 33.833 31.823 0.003 0.000 0.999 159 V HN 0.949 nan 8.190 nan 0.000 0.424 160 S N 3.205 118.907 115.700 0.003 0.000 2.606 160 S HA 0.138 4.608 4.470 -0.000 0.000 0.257 160 S C 1.412 176.014 174.600 0.003 0.000 1.327 160 S CA 0.470 58.672 58.200 0.002 0.000 0.984 160 S CB 0.968 64.171 63.200 0.004 0.000 0.941 160 S HN 0.639 nan 8.310 nan 0.000 0.576 161 S N 1.982 117.684 115.700 0.002 0.000 2.359 161 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 161 S C 1.883 176.487 174.600 0.006 0.000 1.039 161 S CA 1.952 60.154 58.200 0.003 0.000 1.042 161 S CB -1.135 62.067 63.200 0.002 0.000 0.915 161 S HN 0.971 nan 8.310 nan 0.000 0.439 162 N N 0.671 119.375 118.700 0.006 0.000 2.519 162 N HA 0.070 4.810 4.740 -0.000 0.000 0.186 162 N C 0.992 176.508 175.510 0.010 0.000 1.062 162 N CA 1.308 54.362 53.050 0.008 0.000 0.910 162 N CB -0.553 37.938 38.487 0.008 0.000 0.958 162 N HN 0.462 nan 8.380 nan 0.000 0.445 163 G N -1.521 107.285 108.800 0.010 0.000 2.148 163 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.203 163 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.203 163 G C -0.251 174.658 174.900 0.016 0.000 0.993 163 G CA 0.095 45.203 45.100 0.013 0.000 0.661 163 G HN 0.692 nan 8.290 nan 0.000 0.518 164 S N 1.153 116.862 115.700 0.016 0.000 2.541 164 S HA 0.764 5.234 4.470 -0.000 0.000 0.283 164 S C -2.124 172.489 174.600 0.021 0.000 1.196 164 S CA -1.537 56.675 58.200 0.020 0.000 1.062 164 S CB 2.633 65.844 63.200 0.019 0.000 1.009 164 S HN 0.315 nan 8.310 nan 0.000 0.502 165 P HA 0.150 nan 4.420 nan 0.000 0.275 165 P C -0.958 176.359 177.300 0.028 0.000 1.227 165 P CA -0.283 62.835 63.100 0.030 0.000 0.781 165 P CB 0.546 32.272 31.700 0.044 0.000 0.906 166 Q N 1.195 121.007 119.800 0.020 0.000 2.226 166 Q HA 0.507 4.847 4.340 -0.000 0.000 0.256 166 Q C 0.755 176.765 176.000 0.018 0.000 0.962 166 Q CA -0.548 55.263 55.803 0.014 0.000 0.887 166 Q CB 1.483 30.223 28.738 0.003 0.000 1.282 166 Q HN 0.541 nan 8.270 nan 0.000 0.449 167 G N -0.124 108.682 108.800 0.011 0.000 2.547 167 G HA2 0.279 4.239 3.960 -0.000 0.000 0.291 167 G HA3 0.279 4.239 3.960 -0.000 0.000 0.291 167 G C -0.453 174.445 174.900 -0.003 0.000 1.211 167 G CA -0.502 44.602 45.100 0.008 0.000 0.950 167 G HN 0.597 nan 8.290 nan 0.000 0.504 168 S N -1.295 114.402 115.700 -0.006 0.000 3.255 168 S HA -0.114 4.356 4.470 -0.000 0.000 0.358 168 S C 0.206 174.796 174.600 -0.016 0.000 0.915 168 S CA 1.025 59.217 58.200 -0.014 0.000 1.335 168 S CB -1.177 62.009 63.200 -0.023 0.000 0.938 168 S HN 1.109 nan 8.310 nan 0.000 0.550 169 S N 0.878 116.569 115.700 -0.014 0.000 2.540 169 S HA 0.786 5.256 4.470 -0.000 0.000 0.275 169 S C -0.743 173.837 174.600 -0.034 0.000 1.123 169 S CA -0.541 57.645 58.200 -0.023 0.000 0.907 169 S CB 1.613 64.803 63.200 -0.016 0.000 1.081 169 S HN 0.458 nan 8.310 nan 0.000 0.476 170 V N 2.532 122.417 119.914 -0.048 0.000 2.733 170 V HA 0.893 5.013 4.120 -0.000 0.000 0.306 170 V C 0.348 176.395 176.094 -0.078 0.000 1.084 170 V CA -0.306 61.953 62.300 -0.068 0.000 0.905 170 V CB 1.621 33.397 31.823 -0.079 0.000 1.010 170 V HN 1.077 nan 8.190 nan 0.000 0.424 171 G N 3.484 112.228 108.800 -0.094 0.000 2.718 171 G HA2 0.820 4.780 3.960 -0.000 0.000 0.295 171 G HA3 0.820 4.780 3.960 -0.000 0.000 0.295 171 G C -1.532 173.300 174.900 -0.114 0.000 1.421 171 G CA -0.799 44.244 45.100 -0.096 0.000 0.902 171 G HN 0.585 nan 8.290 nan 0.000 0.501 172 R N -0.732 119.711 120.500 -0.095 0.000 2.774 172 R HA 0.782 5.122 4.340 -0.000 0.000 0.272 172 R C -1.103 175.176 176.300 -0.036 0.000 1.000 172 R CA -0.833 55.231 56.100 -0.059 0.000 0.906 172 R CB 2.682 32.959 30.300 -0.039 0.000 1.227 172 R HN 0.833 nan 8.270 nan 0.000 0.468 173 A N 2.431 125.247 122.820 -0.007 0.000 2.457 173 A HA 0.542 4.862 4.320 -0.000 0.000 0.283 173 A C -1.457 176.185 177.584 0.095 0.000 1.166 173 A CA -0.535 51.501 52.037 -0.002 0.000 0.740 173 A CB 0.520 19.473 19.000 -0.079 0.000 1.181 173 A HN 0.369 nan 8.150 nan 0.000 0.446 174 L N 1.866 123.161 121.223 0.119 0.000 2.331 174 L HA 0.580 4.919 4.340 -0.000 0.000 0.275 174 L C -0.069 176.925 176.870 0.207 0.000 1.022 174 L CA -0.459 54.472 54.840 0.151 0.000 0.812 174 L CB 1.092 43.200 42.059 0.082 0.000 1.257 174 L HN 0.660 nan 8.230 nan 0.000 0.435 175 F N 1.444 121.434 119.950 0.066 0.000 2.495 175 F HA 0.061 4.588 4.527 -0.000 0.000 0.365 175 F C 1.062 176.898 175.800 0.060 0.000 1.090 175 F CA 0.163 58.115 58.000 -0.080 0.000 1.235 175 F CB 0.448 39.238 39.000 -0.350 0.000 1.119 175 F HN 0.429 nan 8.300 nan 0.000 0.562 176 Y N 4.743 124.581 120.300 -0.769 0.000 2.053 176 Y HA -0.085 4.464 4.550 -0.000 0.000 0.277 176 Y C 1.280 176.943 175.900 -0.395 0.000 1.159 176 Y CA 1.190 58.972 58.100 -0.529 0.000 1.125 176 Y CB -0.989 37.162 38.460 -0.515 0.000 0.969 176 Y HN 0.549 nan 8.280 nan 0.000 0.492 177 A N 1.449 123.977 122.820 -0.486 0.000 2.425 177 A HA 0.345 4.665 4.320 -0.000 0.000 0.249 177 A C -2.307 175.344 177.584 0.111 0.000 1.084 177 A CA -1.064 50.873 52.037 -0.168 0.000 0.781 177 A CB -0.548 18.445 19.000 -0.012 0.000 1.019 177 A HN 0.182 nan 8.150 nan 0.000 0.490 178 P HA 0.373 nan 4.420 nan 0.000 0.274 178 P C -0.860 176.690 177.300 0.418 0.000 1.237 178 P CA -0.254 62.996 63.100 0.250 0.000 0.793 178 P CB 0.842 32.658 31.700 0.193 0.000 0.977 179 V N 1.328 121.467 119.914 0.375 0.000 2.555 179 V HA 0.205 4.325 4.120 -0.000 0.000 0.302 179 V C -0.071 176.034 176.094 0.019 0.000 1.038 179 V CA -0.480 61.978 62.300 0.265 0.000 0.887 179 V CB 1.382 33.338 31.823 0.221 0.000 0.991 179 V HN 0.569 nan 8.190 nan 0.000 0.434 180 H N 3.649 122.461 119.070 -0.429 0.000 2.914 180 H HA 0.249 4.805 4.556 -0.000 0.000 0.264 180 H C 0.759 175.846 175.328 -0.401 0.000 1.433 180 H CA -0.502 54.981 56.048 -0.942 0.000 1.342 180 H CB 0.918 30.028 29.762 -1.086 0.000 1.582 180 H HN 0.627 nan 8.280 nan 0.000 0.525 181 I N 5.295 125.749 120.570 -0.192 0.000 2.439 181 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 181 I C 0.137 176.329 176.117 0.125 0.000 1.139 181 I CA 0.653 61.970 61.300 0.029 0.000 1.438 181 I CB 0.133 38.207 38.000 0.124 0.000 1.085 181 I HN 0.537 nan 8.210 nan 0.000 0.427 182 W N -0.069 121.140 121.300 -0.152 0.000 3.213 182 W HA 0.605 5.264 4.660 -0.000 0.000 0.318 182 W C -1.196 175.163 176.519 -0.268 0.000 1.248 182 W CA -0.867 56.398 57.345 -0.132 0.000 1.187 182 W CB 0.615 30.077 29.460 0.004 0.000 1.403 182 W HN -0.104 nan 8.180 nan 0.000 0.556 183 E N 0.988 121.232 120.200 0.074 0.000 2.304 183 E HA 0.269 4.619 4.350 -0.000 0.000 0.277 183 E C 0.688 177.426 176.600 0.229 0.000 0.898 183 E CA -0.134 56.228 56.400 -0.063 0.000 0.764 183 E CB 2.365 31.875 29.700 -0.316 0.000 1.216 183 E HN 0.434 nan 8.360 nan 0.000 0.419 184 S N 2.338 118.219 115.700 0.301 0.000 2.380 184 S HA -0.295 4.175 4.470 -0.000 0.000 0.229 184 S C 1.821 176.500 174.600 0.132 0.000 1.050 184 S CA 1.887 60.237 58.200 0.249 0.000 1.100 184 S CB -0.618 62.713 63.200 0.218 0.000 0.984 184 S HN 0.515 nan 8.310 nan 0.000 0.434 185 S N 1.998 117.752 115.700 0.090 0.000 2.603 185 S HA 0.375 4.845 4.470 -0.000 0.000 0.229 185 S C 0.637 175.260 174.600 0.039 0.000 0.972 185 S CA 0.097 58.331 58.200 0.057 0.000 0.935 185 S CB -0.986 62.243 63.200 0.049 0.000 0.769 185 S HN 0.753 nan 8.310 nan 0.000 0.536 186 A N 0.908 123.754 122.820 0.043 0.000 2.491 186 A HA 0.446 4.766 4.320 -0.000 0.000 0.261 186 A C 1.308 178.902 177.584 0.017 0.000 1.101 186 A CA -0.318 51.732 52.037 0.022 0.000 0.772 186 A CB 0.325 19.341 19.000 0.027 0.000 1.043 186 A HN 0.331 nan 8.150 nan 0.000 0.501 187 V N 3.115 123.029 119.914 0.000 0.000 2.323 187 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 187 V C 0.610 176.692 176.094 -0.021 0.000 1.041 187 V CA 1.684 63.977 62.300 -0.011 0.000 1.025 187 V CB -0.350 31.461 31.823 -0.020 0.000 0.656 187 V HN 0.647 nan 8.190 nan 0.000 0.451 188 V N -0.629 119.269 119.914 -0.026 0.000 2.711 188 V HA 0.827 4.947 4.120 -0.000 0.000 0.304 188 V C -0.614 175.465 176.094 -0.026 0.000 1.097 188 V CA -0.414 61.863 62.300 -0.039 0.000 0.906 188 V CB 1.402 33.188 31.823 -0.061 0.000 1.015 188 V HN 0.245 nan 8.190 nan 0.000 0.427 189 A N 3.429 126.244 122.820 -0.008 0.000 2.356 189 A HA 1.012 5.331 4.320 -0.000 0.000 0.310 189 A C -0.189 177.417 177.584 0.038 0.000 1.075 189 A CA -0.148 51.913 52.037 0.040 0.000 0.746 189 A CB 1.785 20.854 19.000 0.114 0.000 1.221 189 A HN 1.402 nan 8.150 nan 0.000 0.443 190 S N 0.669 116.401 115.700 0.052 0.000 2.638 190 S HA 0.934 5.404 4.470 -0.000 0.000 0.274 190 S C -0.827 173.841 174.600 0.113 0.000 1.157 190 S CA -0.616 57.585 58.200 0.003 0.000 0.826 190 S CB 1.489 64.619 63.200 -0.117 0.000 1.139 190 S HN 1.936 nan 8.310 nan 0.000 0.474 191 F N -1.314 118.644 119.950 0.014 0.000 2.703 191 F HA 0.849 5.376 4.527 -0.000 0.000 0.308 191 F C -1.541 174.204 175.800 -0.093 0.000 1.126 191 F CA -0.801 57.123 58.000 -0.127 0.000 0.959 191 F CB 1.078 40.055 39.000 -0.039 0.000 1.297 191 F HN 0.951 nan 8.300 nan 0.000 0.441 192 E N 2.217 122.411 120.200 -0.010 0.000 2.321 192 E HA 0.805 5.154 4.350 -0.000 0.000 0.278 192 E C -2.065 174.565 176.600 0.049 0.000 0.902 192 E CA -1.299 55.115 56.400 0.023 0.000 0.758 192 E CB 2.179 31.846 29.700 -0.055 0.000 1.213 192 E HN 1.186 nan 8.360 nan 0.000 0.426 193 A N 2.455 125.371 122.820 0.160 0.000 2.355 193 A HA 0.762 5.082 4.320 -0.000 0.000 0.317 193 A C -0.737 176.942 177.584 0.160 0.000 1.094 193 A CA -0.619 51.521 52.037 0.173 0.000 0.764 193 A CB 1.929 20.852 19.000 -0.128 0.000 1.230 193 A HN 0.565 nan 8.150 nan 0.000 0.448 194 T N 2.007 116.721 114.554 0.268 0.000 2.886 194 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 194 T C -0.990 173.974 174.700 0.439 0.000 1.012 194 T CA -0.196 61.997 62.100 0.154 0.000 0.982 194 T CB 0.817 69.720 68.868 0.058 0.000 1.018 194 T HN 1.032 nan 8.240 nan 0.000 0.451 195 F N -0.803 119.229 119.950 0.138 0.000 2.641 195 F HA 0.739 5.265 4.527 -0.000 0.000 0.308 195 F C -0.478 175.430 175.800 0.180 0.000 1.105 195 F CA -1.188 56.958 58.000 0.243 0.000 0.964 195 F CB 0.916 40.054 39.000 0.231 0.000 1.294 195 F HN 0.528 nan 8.300 nan 0.000 0.442 196 T N 1.050 115.776 114.554 0.287 0.000 2.794 196 T HA 0.775 5.125 4.350 -0.000 0.000 0.280 196 T C -0.823 174.029 174.700 0.253 0.000 0.987 196 T CA -0.494 61.653 62.100 0.079 0.000 0.993 196 T CB 1.151 70.029 68.868 0.017 0.000 0.939 196 T HN 0.804 nan 8.240 nan 0.000 0.449 197 F N 1.552 121.602 119.950 0.167 0.000 2.618 197 F HA 0.891 5.418 4.527 -0.000 0.000 0.332 197 F C -1.199 174.673 175.800 0.119 0.000 1.061 197 F CA -2.103 56.017 58.000 0.198 0.000 0.974 197 F CB 1.335 40.507 39.000 0.286 0.000 1.310 197 F HN 0.541 nan 8.300 nan 0.000 0.491 198 L N 3.068 124.485 121.223 0.324 0.000 2.529 198 L HA 0.507 4.847 4.340 -0.000 0.000 0.258 198 L C -1.614 175.406 176.870 0.250 0.000 1.032 198 L CA -0.670 54.276 54.840 0.177 0.000 0.899 198 L CB 0.790 42.892 42.059 0.073 0.000 1.174 198 L HN 0.684 nan 8.230 nan 0.000 0.458 199 I N 3.971 124.751 120.570 0.351 0.000 2.291 199 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 199 I C 0.084 176.293 176.117 0.153 0.000 1.064 199 I CA -0.237 61.218 61.300 0.259 0.000 1.269 199 I CB 0.801 38.990 38.000 0.316 0.000 1.418 199 I HN 0.563 nan 8.210 nan 0.000 0.485 200 K N 4.750 125.212 120.400 0.104 0.000 2.270 200 K HA 0.510 4.830 4.320 -0.000 0.000 0.255 200 K C -0.797 175.837 176.600 0.056 0.000 0.936 200 K CA -0.468 55.859 56.287 0.065 0.000 0.809 200 K CB 1.732 34.262 32.500 0.050 0.000 1.131 200 K HN 0.448 nan 8.250 nan 0.000 0.427 201 S N 5.492 121.216 115.700 0.041 0.000 2.746 201 S HA 0.338 4.808 4.470 -0.000 0.000 0.273 201 S C -1.883 172.736 174.600 0.032 0.000 1.172 201 S CA -1.672 56.553 58.200 0.040 0.000 1.116 201 S CB 1.149 64.368 63.200 0.032 0.000 1.057 201 S HN 0.621 nan 8.310 nan 0.000 0.483 202 P HA -0.081 nan 4.420 nan 0.000 0.214 202 P C -0.101 177.218 177.300 0.031 0.000 1.162 202 P CA 1.114 64.231 63.100 0.029 0.000 0.879 202 P CB -0.345 31.372 31.700 0.029 0.000 0.786 203 D N 0.533 120.960 120.400 0.045 0.000 2.402 203 D HA -0.000 4.640 4.640 -0.000 0.000 0.235 203 D C 0.271 176.604 176.300 0.055 0.000 1.226 203 D CA -0.351 53.680 54.000 0.050 0.000 0.918 203 D CB 0.306 41.150 40.800 0.074 0.000 1.043 203 D HN -0.095 nan 8.370 nan 0.000 0.506 204 S N 2.489 118.209 115.700 0.033 0.000 3.266 204 S HA -0.202 4.268 4.470 -0.000 0.000 0.245 204 S C -0.132 174.468 174.600 -0.001 0.000 0.992 204 S CA 0.260 58.465 58.200 0.008 0.000 1.191 204 S CB -1.154 62.044 63.200 -0.004 0.000 1.073 204 S HN 0.504 nan 8.310 nan 0.000 0.504 205 H N 0.628 119.616 119.070 -0.135 0.000 2.699 205 H HA 0.303 4.859 4.556 -0.000 0.000 0.256 205 H C -3.085 172.124 175.328 -0.199 0.000 1.376 205 H CA -1.513 54.370 56.048 -0.275 0.000 1.549 205 H CB 1.382 30.893 29.762 -0.418 0.000 1.686 205 H HN 0.280 nan 8.280 nan 0.000 0.550 206 P HA 0.441 nan 4.420 nan 0.000 0.274 206 P C -1.212 176.099 177.300 0.017 0.000 1.246 206 P CA -0.231 62.851 63.100 -0.030 0.000 0.795 206 P CB 1.252 32.924 31.700 -0.048 0.000 1.006 207 A N 0.824 123.726 122.820 0.136 0.000 2.538 207 A HA 0.328 4.648 4.320 -0.000 0.000 0.306 207 A C -0.856 176.837 177.584 0.183 0.000 0.999 207 A CA -0.331 51.850 52.037 0.239 0.000 0.829 207 A CB -0.189 19.095 19.000 0.473 0.000 1.143 207 A HN 0.442 nan 8.150 nan 0.000 0.378 208 D N 0.100 120.586 120.400 0.143 0.000 2.480 208 D HA 0.468 5.108 4.640 -0.000 0.000 0.243 208 D C 0.667 177.036 176.300 0.114 0.000 1.120 208 D CA 1.313 55.406 54.000 0.155 0.000 0.835 208 D CB 1.214 42.083 40.800 0.114 0.000 1.204 208 D HN 1.635 nan 8.370 nan 0.000 0.513 209 G N 0.052 108.904 108.800 0.086 0.000 2.359 209 G HA2 0.190 4.150 3.960 -0.000 0.000 0.314 209 G HA3 0.190 4.150 3.960 -0.000 0.000 0.314 209 G C -1.731 173.179 174.900 0.016 0.000 1.364 209 G CA -0.982 44.158 45.100 0.067 0.000 0.978 209 G HN 0.015 nan 8.290 nan 0.000 0.615 210 I N 0.197 120.757 120.570 -0.017 0.000 2.689 210 I HA 0.780 4.950 4.170 -0.000 0.000 0.299 210 I C 0.325 176.411 176.117 -0.051 0.000 1.059 210 I CA -0.993 60.272 61.300 -0.057 0.000 1.055 210 I CB 2.193 40.150 38.000 -0.072 0.000 1.243 210 I HN 1.145 nan 8.210 nan 0.000 0.425 211 A N 4.057 126.840 122.820 -0.062 0.000 2.549 211 A HA 0.703 5.022 4.320 -0.000 0.000 0.297 211 A C -1.680 175.924 177.584 0.033 0.000 1.061 211 A CA -0.402 51.644 52.037 0.016 0.000 0.690 211 A CB 1.532 20.541 19.000 0.015 0.000 1.287 211 A HN 0.562 nan 8.150 nan 0.000 0.402 212 F N 3.238 123.185 119.950 -0.004 0.000 2.415 212 F HA 0.745 5.271 4.527 -0.000 0.000 0.348 212 F C -0.888 174.997 175.800 0.142 0.000 1.119 212 F CA -1.290 56.687 58.000 -0.039 0.000 1.069 212 F CB 0.700 39.742 39.000 0.070 0.000 1.124 212 F HN 0.566 nan 8.300 nan 0.000 0.472 213 F N 5.531 124.988 119.950 -0.821 0.000 2.603 213 F HA 0.832 5.359 4.527 -0.000 0.000 0.317 213 F C -1.812 173.600 175.800 -0.646 0.000 1.066 213 F CA -2.030 55.629 58.000 -0.568 0.000 0.941 213 F CB 1.033 39.830 39.000 -0.338 0.000 1.291 213 F HN 0.258 nan 8.300 nan 0.000 0.472 214 I N 2.320 122.684 120.570 -0.344 0.000 2.509 214 I HA 0.677 4.847 4.170 -0.000 0.000 0.293 214 I C -0.571 175.523 176.117 -0.038 0.000 1.020 214 I CA -0.530 60.584 61.300 -0.311 0.000 1.088 214 I CB 2.169 40.051 38.000 -0.196 0.000 1.267 214 I HN 0.941 nan 8.210 nan 0.000 0.430 215 S N 3.666 119.353 115.700 -0.021 0.000 2.688 215 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 215 S C -1.123 173.522 174.600 0.076 0.000 1.175 215 S CA -1.149 57.102 58.200 0.085 0.000 0.818 215 S CB 1.380 64.689 63.200 0.181 0.000 1.157 215 S HN 0.649 nan 8.310 nan 0.000 0.482 216 N N 0.452 119.206 118.700 0.091 0.000 2.416 216 N HA 0.115 4.854 4.740 -0.000 0.000 0.246 216 N C 1.216 176.774 175.510 0.081 0.000 1.260 216 N CA -0.367 52.738 53.050 0.092 0.000 0.897 216 N CB 0.123 38.660 38.487 0.083 0.000 1.110 216 N HN 0.710 nan 8.380 nan 0.000 0.439 217 I N -0.240 120.380 120.570 0.083 0.000 2.300 217 I HA -0.293 3.877 4.170 -0.000 0.000 0.252 217 I C 1.164 177.312 176.117 0.052 0.000 1.119 217 I CA 1.613 62.954 61.300 0.068 0.000 1.384 217 I CB -0.429 37.603 38.000 0.052 0.000 1.062 217 I HN 0.633 nan 8.210 nan 0.000 0.426 218 D N 0.045 120.472 120.400 0.044 0.000 2.463 218 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 218 D C 0.601 176.920 176.300 0.031 0.000 1.174 218 D CA -0.100 53.920 54.000 0.033 0.000 0.829 218 D CB 0.087 40.899 40.800 0.020 0.000 0.993 218 D HN 0.062 nan 8.370 nan 0.000 0.497 219 S N 0.647 116.374 115.700 0.046 0.000 2.562 219 S HA 0.328 4.798 4.470 -0.000 0.000 0.281 219 S C 0.164 174.773 174.600 0.015 0.000 1.333 219 S CA -0.209 58.011 58.200 0.033 0.000 1.052 219 S CB 0.515 63.755 63.200 0.066 0.000 0.884 219 S HN 0.447 nan 8.310 nan 0.000 0.506 220 S N 3.945 119.629 115.700 -0.026 0.000 2.651 220 S HA 0.564 5.034 4.470 -0.000 0.000 0.279 220 S C -0.483 174.061 174.600 -0.094 0.000 1.148 220 S CA -1.064 57.108 58.200 -0.046 0.000 0.837 220 S CB 0.455 63.634 63.200 -0.034 0.000 1.138 220 S HN 0.707 nan 8.310 nan 0.000 0.478 221 I N 2.302 122.808 120.570 -0.107 0.000 2.742 221 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 221 I C -2.092 173.962 176.117 -0.106 0.000 1.186 221 I CA -1.117 60.101 61.300 -0.136 0.000 1.417 221 I CB -0.217 37.711 38.000 -0.119 0.000 1.377 221 I HN 0.465 nan 8.210 nan 0.000 0.556 222 P HA 0.110 nan 4.420 nan 0.000 0.272 222 P C -0.734 176.529 177.300 -0.060 0.000 1.223 222 P CA -0.363 62.691 63.100 -0.077 0.000 0.784 222 P CB 0.546 32.199 31.700 -0.077 0.000 0.923 223 S N 0.835 116.510 115.700 -0.041 0.000 2.562 223 S HA 0.368 4.838 4.470 -0.000 0.000 0.281 223 S C 1.349 175.931 174.600 -0.031 0.000 1.333 223 S CA 0.355 58.535 58.200 -0.035 0.000 1.052 223 S CB -0.132 63.053 63.200 -0.026 0.000 0.884 223 S HN 0.941 nan 8.310 nan 0.000 0.506 224 G N 1.928 110.708 108.800 -0.032 0.000 2.258 224 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.274 224 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.274 224 G C 0.483 175.366 174.900 -0.028 0.000 1.021 224 G CA 0.392 45.475 45.100 -0.028 0.000 0.798 224 G HN 1.189 nan 8.290 nan 0.000 0.507 225 S N -0.356 115.320 115.700 -0.040 0.000 2.763 225 S HA 0.405 4.875 4.470 -0.000 0.000 0.237 225 S C 1.149 175.720 174.600 -0.048 0.000 0.966 225 S CA 0.640 58.813 58.200 -0.044 0.000 1.017 225 S CB -0.084 63.070 63.200 -0.078 0.000 0.780 225 S HN 1.098 nan 8.310 nan 0.000 0.476 226 T N -1.306 113.225 114.554 -0.038 0.000 2.729 226 T HA 0.626 4.976 4.350 -0.000 0.000 0.298 226 T C 1.409 176.098 174.700 -0.018 0.000 1.013 226 T CA -0.158 61.923 62.100 -0.033 0.000 0.957 226 T CB -0.360 68.491 68.868 -0.027 0.000 1.130 226 T HN 0.944 nan 8.240 nan 0.000 0.526 227 G N 1.797 110.595 108.800 -0.004 0.000 2.652 227 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.318 227 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.318 227 G C 0.904 175.812 174.900 0.013 0.000 1.295 227 G CA 1.369 46.478 45.100 0.014 0.000 0.999 227 G HN 1.270 nan 8.290 nan 0.000 0.548 228 R N 0.314 120.812 120.500 -0.004 0.000 2.350 228 R HA 0.013 4.353 4.340 -0.000 0.000 0.246 228 R C 2.253 178.571 176.300 0.029 0.000 1.182 228 R CA 2.230 58.326 56.100 -0.007 0.000 1.030 228 R CB -0.498 29.771 30.300 -0.052 0.000 0.861 228 R HN 0.485 nan 8.270 nan 0.000 0.483 229 L N 0.721 121.964 121.223 0.033 0.000 2.592 229 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 229 L C 0.623 177.523 176.870 0.049 0.000 1.127 229 L CA -0.067 54.823 54.840 0.083 0.000 0.884 229 L CB -0.140 41.957 42.059 0.062 0.000 1.065 229 L HN 0.195 nan 8.230 nan 0.000 0.457 230 L N 0.416 121.639 121.223 -0.000 0.000 4.312 230 L HA -0.296 4.044 4.340 -0.000 0.000 0.427 230 L C 1.091 177.862 176.870 -0.165 0.000 1.149 230 L CA 0.530 55.335 54.840 -0.058 0.000 0.978 230 L CB -2.486 39.557 42.059 -0.027 0.000 1.963 230 L HN 0.537 nan 8.230 nan 0.000 0.970 231 G N -0.763 107.937 108.800 -0.166 0.000 2.246 231 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 231 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 231 G C 0.495 175.143 174.900 -0.419 0.000 1.055 231 G CA 0.481 45.435 45.100 -0.244 0.000 0.851 231 G HN 0.459 nan 8.290 nan 0.000 0.500 232 L N -2.800 118.126 121.223 -0.494 0.000 2.885 232 L HA 0.458 4.798 4.340 -0.000 0.000 0.251 232 L C 0.481 176.766 176.870 -0.975 0.000 1.071 232 L CA 0.004 54.305 54.840 -0.898 0.000 0.956 232 L CB 0.302 41.601 42.059 -1.266 0.000 1.483 232 L HN 0.135 nan 8.230 nan 0.000 0.525 233 F N 0.337 120.217 119.950 -0.116 0.000 2.546 233 F HA 0.444 4.971 4.527 -0.000 0.000 0.320 233 F C -1.639 174.121 175.800 -0.066 0.000 1.076 233 F CA -2.117 55.837 58.000 -0.078 0.000 0.928 233 F CB 0.540 39.503 39.000 -0.060 0.000 1.189 233 F HN -0.312 nan 8.300 nan 0.000 0.465 234 P HA -0.026 nan 4.420 nan 0.000 0.218 234 P C -0.511 176.821 177.300 0.052 0.000 1.152 234 P CA 1.241 64.374 63.100 0.055 0.000 0.826 234 P CB 0.281 32.004 31.700 0.038 0.000 0.790 235 D N -0.959 119.481 120.400 0.067 0.000 2.846 235 D HA 0.507 5.147 4.640 -0.000 0.000 0.273 235 D C -0.431 175.873 176.300 0.008 0.000 1.145 235 D CA -1.007 53.008 54.000 0.026 0.000 1.091 235 D CB -0.068 40.736 40.800 0.006 0.000 1.364 235 D HN -0.086 nan 8.370 nan 0.000 0.613 236 A N -0.613 122.189 122.820 -0.030 0.000 2.749 236 A HA 0.319 4.638 4.320 -0.000 0.000 0.299 236 A C -0.333 177.197 177.584 -0.089 0.000 1.105 236 A CA -0.629 51.366 52.037 -0.070 0.000 0.987 236 A CB -1.259 17.708 19.000 -0.055 0.000 1.180 236 A HN 0.441 nan 8.150 nan 0.000 0.528 237 N N 0.000 118.650 118.700 -0.084 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667