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 1enq_1_A 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 SXXXXXXSSV 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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.237 121.636 120.400 -0.001 0.000 2.339 2 D HA 0.484 5.122 4.640 -0.004 0.000 0.245 2 D C -0.129 176.189 176.300 0.029 0.000 1.115 2 D CA 0.629 54.629 54.000 -0.000 0.000 0.917 2 D CB 0.883 41.656 40.800 -0.045 0.000 1.192 2 D HN 0.383 nan 8.370 nan 0.000 0.428 3 T N 2.079 116.663 114.554 0.050 0.000 2.771 3 T HA 0.416 4.764 4.350 -0.004 0.000 0.291 3 T C 0.084 174.829 174.700 0.074 0.000 0.954 3 T CA -0.438 61.710 62.100 0.079 0.000 1.045 3 T CB 0.478 69.403 68.868 0.095 0.000 0.917 3 T HN 0.115 nan 8.240 nan 0.000 0.484 4 I N 3.814 124.440 120.570 0.094 0.000 2.499 4 I HA 0.418 4.585 4.170 -0.004 0.000 0.288 4 I C -0.556 175.648 176.117 0.144 0.000 1.048 4 I CA -0.792 60.553 61.300 0.075 0.000 1.062 4 I CB 2.038 39.984 38.000 -0.089 0.000 1.238 4 I HN 0.313 nan 8.210 nan 0.000 0.426 5 V N 5.113 125.110 119.914 0.138 0.000 2.495 5 V HA 0.901 5.019 4.120 -0.004 0.000 0.298 5 V C 0.031 176.230 176.094 0.174 0.000 1.031 5 V CA -0.365 62.035 62.300 0.166 0.000 0.871 5 V CB 1.785 33.701 31.823 0.155 0.000 0.988 5 V HN 0.928 nan 8.190 nan 0.000 0.432 6 A N 4.138 127.085 122.820 0.211 0.000 2.594 6 A HA 0.908 5.226 4.320 -0.004 0.000 0.291 6 A C -1.615 176.121 177.584 0.254 0.000 1.105 6 A CA -0.566 51.603 52.037 0.221 0.000 0.694 6 A CB 2.232 21.333 19.000 0.168 0.000 1.291 6 A HN 0.608 nan 8.150 nan 0.000 0.410 7 V N 2.107 122.196 119.914 0.291 0.000 2.407 7 V HA 0.418 4.535 4.120 -0.004 0.000 0.291 7 V C -0.281 175.922 176.094 0.182 0.000 1.018 7 V CA -0.351 62.100 62.300 0.252 0.000 0.842 7 V CB 1.267 33.280 31.823 0.317 0.000 0.996 7 V HN 1.015 nan 8.190 nan 0.000 0.426 8 E N 6.125 126.396 120.200 0.118 0.000 2.222 8 E HA 0.771 5.119 4.350 -0.004 0.000 0.272 8 E C -1.244 175.323 176.600 -0.056 0.000 0.982 8 E CA -0.931 55.504 56.400 0.058 0.000 0.842 8 E CB 2.209 31.970 29.700 0.102 0.000 1.144 8 E HN 0.489 nan 8.360 nan 0.000 0.397 9 L N 2.242 123.391 121.223 -0.123 0.000 2.388 9 L HA 0.411 4.749 4.340 -0.004 0.000 0.267 9 L C -0.994 175.882 176.870 0.010 0.000 0.995 9 L CA -0.880 53.789 54.840 -0.284 0.000 0.864 9 L CB 1.262 42.945 42.059 -0.627 0.000 1.216 9 L HN 0.632 nan 8.230 nan 0.000 0.430 10 D N 1.542 121.925 120.400 -0.028 0.000 2.492 10 D HA 0.294 4.931 4.640 -0.004 0.000 0.248 10 D C 0.685 176.976 176.300 -0.015 0.000 1.101 10 D CA -0.205 53.768 54.000 -0.046 0.000 0.840 10 D CB 2.137 42.752 40.800 -0.307 0.000 1.209 10 D HN 0.534 nan 8.370 nan 0.000 0.524 11 T N 0.445 115.021 114.554 0.037 0.000 3.084 11 T HA 0.175 4.523 4.350 -0.004 0.000 0.270 11 T C 0.506 175.217 174.700 0.018 0.000 1.008 11 T CA -0.268 61.849 62.100 0.028 0.000 0.900 11 T CB -0.572 68.275 68.868 -0.034 0.000 1.084 11 T HN 0.182 nan 8.240 nan 0.000 0.538 12 Y N 3.430 123.806 120.300 0.126 0.000 2.610 12 Y HA 0.230 4.777 4.550 -0.004 0.000 0.332 12 Y C -1.312 174.671 175.900 0.138 0.000 1.201 12 Y CA -1.621 56.557 58.100 0.129 0.000 1.465 12 Y CB 0.677 39.201 38.460 0.107 0.000 1.283 12 Y HN 0.130 nan 8.280 nan 0.000 0.563 13 P HA -0.055 nan 4.420 nan 0.000 0.258 13 P C -0.865 176.520 177.300 0.141 0.000 1.403 13 P CA 0.028 63.226 63.100 0.164 0.000 0.826 13 P CB -0.667 31.117 31.700 0.139 0.000 1.414 14 N N -0.287 118.530 118.700 0.194 0.000 2.410 14 N HA 0.046 4.783 4.740 -0.004 0.000 0.281 14 N C -0.661 174.886 175.510 0.063 0.000 1.241 14 N CA -0.385 52.737 53.050 0.121 0.000 0.998 14 N CB -0.404 38.146 38.487 0.105 0.000 1.376 14 N HN -0.196 nan 8.380 nan 0.000 0.490 15 T N 1.552 116.126 114.554 0.033 0.000 3.151 15 T HA 0.124 4.471 4.350 -0.004 0.000 0.332 15 T C -0.424 174.273 174.700 -0.005 0.000 1.245 15 T CA -0.526 61.569 62.100 -0.008 0.000 1.019 15 T CB 0.769 69.630 68.868 -0.012 0.000 1.109 15 T HN 0.495 nan 8.240 nan 0.000 0.621 16 D N 1.845 122.237 120.400 -0.014 0.000 2.602 16 D HA 0.212 4.849 4.640 -0.004 0.000 0.284 16 D C 0.815 177.094 176.300 -0.036 0.000 1.065 16 D CA 0.170 54.157 54.000 -0.021 0.000 0.923 16 D CB 0.822 41.611 40.800 -0.018 0.000 1.373 16 D HN 0.664 nan 8.370 nan 0.000 0.492 17 I N -3.947 116.593 120.570 -0.049 0.000 2.552 17 I HA 0.418 4.586 4.170 -0.004 0.000 0.253 17 I C 0.304 176.377 176.117 -0.072 0.000 1.386 17 I CA -0.262 61.003 61.300 -0.058 0.000 1.057 17 I CB 0.832 38.796 38.000 -0.059 0.000 1.451 17 I HN 0.183 nan 8.210 nan 0.000 0.483 18 G N 2.636 111.389 108.800 -0.078 0.000 2.199 18 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.254 18 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.254 18 G C -0.169 174.655 174.900 -0.128 0.000 0.982 18 G CA 0.436 45.481 45.100 -0.092 0.000 0.632 18 G HN 0.674 nan 8.290 nan 0.000 0.529 19 D N 2.048 122.373 120.400 -0.124 0.000 2.390 19 D HA 0.462 5.099 4.640 -0.004 0.000 0.249 19 D C -1.755 174.399 176.300 -0.244 0.000 1.144 19 D CA -0.794 53.111 54.000 -0.158 0.000 0.880 19 D CB 1.036 41.799 40.800 -0.061 0.000 1.182 19 D HN 0.135 nan 8.370 nan 0.000 0.451 20 P HA 0.046 nan 4.420 nan 0.000 0.272 20 P C 0.337 177.347 177.300 -0.483 0.000 1.240 20 P CA -0.163 62.557 63.100 -0.632 0.000 0.791 20 P CB 0.550 31.666 31.700 -0.973 0.000 0.978 21 S N -0.922 114.426 115.700 -0.587 0.000 2.582 21 S HA 0.209 4.677 4.470 -0.004 0.000 0.234 21 S C -0.159 174.368 174.600 -0.122 0.000 0.961 21 S CA -0.214 57.834 58.200 -0.253 0.000 0.953 21 S CB -0.905 62.211 63.200 -0.140 0.000 0.800 21 S HN 0.432 nan 8.310 nan 0.000 0.471 22 Y N -2.468 117.897 120.300 0.109 0.000 2.638 22 Y HA 0.830 5.378 4.550 -0.004 0.000 0.339 22 Y C -3.620 172.451 175.900 0.284 0.000 1.084 22 Y CA -4.185 53.999 58.100 0.140 0.000 1.068 22 Y CB -0.399 38.121 38.460 0.101 0.000 1.294 22 Y HN -0.235 nan 8.280 nan 0.000 0.480 23 P HA 0.158 nan 4.420 nan 0.000 0.267 23 P C -0.765 176.903 177.300 0.614 0.000 1.205 23 P CA 0.792 64.129 63.100 0.394 0.000 0.765 23 P CB 0.170 31.930 31.700 0.100 0.000 0.828 24 H N 2.614 121.988 119.070 0.506 0.000 2.977 24 H HA 0.584 5.137 4.556 -0.004 0.000 0.350 24 H C -0.805 174.755 175.328 0.386 0.000 1.238 24 H CA -1.208 55.125 56.048 0.476 0.000 1.124 24 H CB 1.402 31.425 29.762 0.435 0.000 1.866 24 H HN 0.293 nan 8.280 nan 0.000 0.550 25 I N -0.280 120.476 120.570 0.311 0.000 2.493 25 I HA 0.822 4.990 4.170 -0.004 0.000 0.298 25 I C -0.722 175.524 176.117 0.215 0.000 0.998 25 I CA -0.559 60.782 61.300 0.068 0.000 1.137 25 I CB 1.820 39.745 38.000 -0.126 0.000 1.310 25 I HN 0.782 nan 8.210 nan 0.000 0.445 26 G N 6.235 115.147 108.800 0.186 0.000 2.695 26 G HA2 0.644 4.602 3.960 -0.004 0.000 0.290 26 G HA3 0.644 4.602 3.960 -0.004 0.000 0.290 26 G C -1.507 173.470 174.900 0.129 0.000 1.410 26 G CA -0.823 44.392 45.100 0.191 0.000 0.844 26 G HN 0.647 nan 8.290 nan 0.000 0.478 27 I N 1.301 121.918 120.570 0.078 0.000 2.362 27 I HA 0.287 4.455 4.170 -0.004 0.000 0.289 27 I C -1.144 174.979 176.117 0.010 0.000 0.994 27 I CA -0.769 60.576 61.300 0.075 0.000 1.158 27 I CB 1.978 40.017 38.000 0.065 0.000 1.315 27 I HN 0.238 nan 8.210 nan 0.000 0.451 28 D N 7.648 128.095 120.400 0.079 0.000 2.308 28 D HA 0.443 5.081 4.640 -0.004 0.000 0.242 28 D C -0.339 176.020 176.300 0.098 0.000 1.059 28 D CA -0.196 53.839 54.000 0.058 0.000 0.830 28 D CB 2.496 43.389 40.800 0.155 0.000 1.161 28 D HN 0.170 nan 8.370 nan 0.000 0.494 29 I N 2.558 123.150 120.570 0.037 0.000 2.428 29 I HA 0.143 4.311 4.170 -0.004 0.000 0.279 29 I C 0.782 176.952 176.117 0.088 0.000 1.040 29 I CA -0.411 60.946 61.300 0.096 0.000 1.171 29 I CB 0.599 38.661 38.000 0.103 0.000 1.312 29 I HN 0.452 nan 8.210 nan 0.000 0.470 30 K N 1.603 122.103 120.400 0.167 0.000 3.472 30 K HA -0.185 4.133 4.320 -0.004 0.000 0.315 30 K C 0.293 176.947 176.600 0.089 0.000 1.320 30 K CA 1.116 57.514 56.287 0.184 0.000 0.962 30 K CB -0.978 31.588 32.500 0.110 0.000 1.251 30 K HN 0.690 nan 8.250 nan 0.000 0.443 31 S N -0.784 114.824 115.700 -0.154 0.000 2.550 31 S HA 0.346 4.813 4.470 -0.004 0.000 0.270 31 S C 0.189 174.185 174.600 -1.008 0.000 1.145 31 S CA -0.289 57.561 58.200 -0.583 0.000 0.852 31 S CB 2.402 65.431 63.200 -0.285 0.000 1.119 31 S HN 0.092 nan 8.310 nan 0.000 0.465 32 V N 3.072 122.184 119.914 -1.338 0.000 3.305 32 V HA 0.231 4.349 4.120 -0.004 0.000 0.269 32 V C 0.889 176.766 176.094 -0.362 0.000 1.157 32 V CA 1.088 62.849 62.300 -0.899 0.000 1.157 32 V CB -0.796 30.677 31.823 -0.583 0.000 0.772 32 V HN 0.716 nan 8.190 nan 0.000 0.498 33 R N 1.590 121.903 120.500 -0.312 0.000 2.408 33 R HA 0.276 4.613 4.340 -0.004 0.000 0.308 33 R C 0.435 176.645 176.300 -0.150 0.000 1.210 33 R CA -0.064 55.929 56.100 -0.178 0.000 1.115 33 R CB 0.396 30.605 30.300 -0.152 0.000 1.127 33 R HN 0.411 nan 8.270 nan 0.000 0.523 34 S N 2.764 118.402 115.700 -0.102 0.000 2.642 34 S HA -0.059 4.409 4.470 -0.004 0.000 0.308 34 S C 1.162 175.677 174.600 -0.142 0.000 1.255 34 S CA -0.058 58.092 58.200 -0.084 0.000 1.057 34 S CB 0.617 63.816 63.200 -0.001 0.000 0.785 34 S HN 0.442 nan 8.310 nan 0.000 0.500 35 K N 1.120 121.374 120.400 -0.244 0.000 2.504 35 K HA 0.084 4.402 4.320 -0.004 0.000 0.195 35 K C 0.430 176.824 176.600 -0.344 0.000 1.036 35 K CA 0.718 56.761 56.287 -0.407 0.000 0.984 35 K CB -0.175 31.793 32.500 -0.886 0.000 0.788 35 K HN 0.608 nan 8.250 nan 0.000 0.488 36 K N -0.260 120.028 120.400 -0.185 0.000 2.622 36 K HA 0.122 4.439 4.320 -0.004 0.000 0.273 36 K C -1.387 175.230 176.600 0.030 0.000 0.957 36 K CA -0.317 55.943 56.287 -0.045 0.000 0.861 36 K CB 1.091 33.595 32.500 0.008 0.000 1.405 36 K HN 0.005 nan 8.250 nan 0.000 0.406 37 T N -0.217 114.385 114.554 0.079 0.000 2.812 37 T HA 0.954 5.302 4.350 -0.004 0.000 0.294 37 T C -1.211 173.595 174.700 0.177 0.000 1.159 37 T CA -0.463 61.727 62.100 0.149 0.000 1.008 37 T CB 1.693 70.643 68.868 0.137 0.000 1.289 37 T HN 0.986 nan 8.240 nan 0.000 0.514 38 A N 0.813 123.775 122.820 0.237 0.000 2.589 38 A HA 0.721 5.038 4.320 -0.004 0.000 0.296 38 A C -0.818 176.908 177.584 0.236 0.000 1.062 38 A CA -0.972 51.179 52.037 0.190 0.000 0.686 38 A CB 1.559 20.645 19.000 0.143 0.000 1.282 38 A HN 0.999 nan 8.150 nan 0.000 0.404 39 K N 0.762 121.202 120.400 0.066 0.000 2.298 39 K HA 0.303 4.620 4.320 -0.004 0.000 0.280 39 K C -1.284 175.443 176.600 0.211 0.000 1.032 39 K CA -0.081 56.193 56.287 -0.023 0.000 0.958 39 K CB 0.605 32.820 32.500 -0.475 0.000 0.978 39 K HN 0.653 nan 8.250 nan 0.000 0.472 40 W N 4.833 126.175 121.300 0.069 0.000 2.739 40 W HA 0.332 4.990 4.660 -0.005 0.000 0.331 40 W C -1.226 175.359 176.519 0.110 0.000 1.049 40 W CA -1.023 56.384 57.345 0.103 0.000 1.234 40 W CB 1.029 30.564 29.460 0.125 0.000 1.404 40 W HN 0.454 nan 8.180 nan 0.000 0.477 41 N N 7.163 125.754 118.700 -0.181 0.000 2.645 41 N HA 0.078 4.815 4.740 -0.004 0.000 0.233 41 N C 0.143 175.252 175.510 -0.668 0.000 1.058 41 N CA -0.296 52.559 53.050 -0.325 0.000 0.942 41 N CB 0.817 39.238 38.487 -0.109 0.000 1.210 41 N HN 0.426 nan 8.380 nan 0.000 0.512 42 M N 1.544 120.520 119.600 -1.040 0.000 2.249 42 M HA 0.007 4.484 4.480 -0.004 0.000 0.340 42 M C -0.397 175.606 176.300 -0.494 0.000 1.166 42 M CA 0.648 55.384 55.300 -0.940 0.000 1.115 42 M CB 0.171 32.216 32.600 -0.924 0.000 1.606 42 M HN 0.374 nan 8.290 nan 0.000 0.448 43 Q N 3.642 123.130 119.800 -0.520 0.000 2.363 43 Q HA 0.275 4.612 4.340 -0.004 0.000 0.265 43 Q C -0.632 175.188 176.000 -0.300 0.000 1.032 43 Q CA -0.589 54.874 55.803 -0.566 0.000 0.746 43 Q CB 1.123 29.271 28.738 -0.983 0.000 1.237 43 Q HN 0.591 nan 8.270 nan 0.000 0.475 44 N N 1.187 119.764 118.700 -0.204 0.000 2.440 44 N HA -0.005 4.733 4.740 -0.004 0.000 0.265 44 N C 0.798 176.261 175.510 -0.078 0.000 1.239 44 N CA 1.785 54.771 53.050 -0.107 0.000 0.909 44 N CB 0.713 39.120 38.487 -0.133 0.000 1.066 44 N HN 0.939 nan 8.380 nan 0.000 0.474 45 G N 2.228 111.023 108.800 -0.008 0.000 2.159 45 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.256 45 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.256 45 G C 0.016 174.919 174.900 0.005 0.000 0.977 45 G CA 0.214 45.315 45.100 0.002 0.000 0.652 45 G HN 0.568 nan 8.290 nan 0.000 0.531 46 K N -0.118 120.287 120.400 0.009 0.000 2.166 46 K HA 0.669 4.987 4.320 -0.004 0.000 0.245 46 K C 0.137 176.839 176.600 0.171 0.000 0.967 46 K CA -0.822 55.492 56.287 0.045 0.000 0.863 46 K CB 2.243 34.694 32.500 -0.081 0.000 1.107 46 K HN 0.064 nan 8.250 nan 0.000 0.436 47 V N 1.653 121.633 119.914 0.110 0.000 2.385 47 V HA 0.340 4.457 4.120 -0.004 0.000 0.269 47 V C 0.675 176.689 176.094 -0.134 0.000 1.043 47 V CA -0.406 61.876 62.300 -0.029 0.000 0.906 47 V CB 0.952 32.757 31.823 -0.031 0.000 0.995 47 V HN 0.849 nan 8.190 nan 0.000 0.467 48 G N 3.323 111.686 108.800 -0.728 0.000 2.489 48 G HA2 0.678 4.636 3.960 -0.004 0.000 0.327 48 G HA3 0.678 4.636 3.960 -0.004 0.000 0.327 48 G C -0.619 173.744 174.900 -0.896 0.000 1.189 48 G CA -0.423 44.004 45.100 -1.122 0.000 0.962 48 G HN 0.559 nan 8.290 nan 0.000 0.486 49 T N -0.178 114.072 114.554 -0.505 0.000 2.887 49 T HA 0.698 5.045 4.350 -0.004 0.000 0.288 49 T C -0.322 174.116 174.700 -0.436 0.000 1.021 49 T CA -0.162 61.699 62.100 -0.399 0.000 1.000 49 T CB 1.796 70.468 68.868 -0.328 0.000 1.034 49 T HN 0.965 nan 8.240 nan 0.000 0.467 50 A N 2.671 125.069 122.820 -0.704 0.000 2.356 50 A HA 0.716 5.034 4.320 -0.004 0.000 0.310 50 A C -1.003 176.165 177.584 -0.693 0.000 1.075 50 A CA -0.768 50.829 52.037 -0.733 0.000 0.746 50 A CB 0.871 19.169 19.000 -1.170 0.000 1.221 50 A HN 0.920 nan 8.150 nan 0.000 0.443 51 H N 1.991 120.938 119.070 -0.205 0.000 2.547 51 H HA 0.546 5.100 4.556 -0.004 0.000 0.342 51 H C -1.382 173.904 175.328 -0.071 0.000 1.048 51 H CA -0.312 55.672 56.048 -0.107 0.000 1.204 51 H CB 1.741 31.459 29.762 -0.073 0.000 1.493 51 H HN 0.483 nan 8.280 nan 0.000 0.511 52 I N 4.884 125.500 120.570 0.075 0.000 2.465 52 I HA 0.301 4.468 4.170 -0.004 0.000 0.291 52 I C 0.129 176.288 176.117 0.070 0.000 1.014 52 I CA -0.528 60.820 61.300 0.080 0.000 1.093 52 I CB 1.822 39.854 38.000 0.053 0.000 1.267 52 I HN 0.461 nan 8.210 nan 0.000 0.431 53 I N 3.050 123.627 120.570 0.012 0.000 2.894 53 I HA 0.658 4.826 4.170 -0.004 0.000 0.302 53 I C -2.040 173.957 176.117 -0.200 0.000 1.188 53 I CA -0.930 60.299 61.300 -0.118 0.000 1.014 53 I CB 2.580 40.525 38.000 -0.092 0.000 1.242 53 I HN 0.659 nan 8.210 nan 0.000 0.430 54 Y N 3.864 123.819 120.300 -0.575 0.000 2.558 54 Y HA 0.571 5.119 4.550 -0.004 0.000 0.333 54 Y C -1.901 173.772 175.900 -0.377 0.000 1.125 54 Y CA -0.567 57.223 58.100 -0.517 0.000 1.039 54 Y CB 1.910 39.860 38.460 -0.849 0.000 1.331 54 Y HN 0.965 nan 8.280 nan 0.000 0.456 55 N N 0.080 118.214 118.700 -0.945 0.000 2.396 55 N HA 0.349 5.087 4.740 -0.004 0.000 0.275 55 N C -0.831 174.197 175.510 -0.802 0.000 1.218 55 N CA -0.264 52.422 53.050 -0.605 0.000 0.812 55 N CB 1.816 40.111 38.487 -0.321 0.000 1.592 55 N HN 0.441 nan 8.380 nan 0.000 0.480 56 S N -0.389 115.082 115.700 -0.382 0.000 2.603 56 S HA 0.031 4.498 4.470 -0.004 0.000 0.220 56 S C 1.108 175.596 174.600 -0.186 0.000 0.967 56 S CA 0.246 58.300 58.200 -0.243 0.000 0.920 56 S CB -0.355 62.829 63.200 -0.026 0.000 0.773 56 S HN 0.363 nan 8.310 nan 0.000 0.529 57 V N 2.531 122.331 119.914 -0.190 0.000 2.273 57 V HA -0.081 4.037 4.120 -0.004 0.000 0.242 57 V C 2.219 178.219 176.094 -0.155 0.000 1.035 57 V CA 1.962 64.179 62.300 -0.138 0.000 1.013 57 V CB -0.609 31.145 31.823 -0.115 0.000 0.652 57 V HN 0.419 nan 8.190 nan 0.000 0.452 58 D N -0.309 119.973 120.400 -0.197 0.000 2.224 58 D HA -0.053 4.585 4.640 -0.004 0.000 0.205 58 D C 1.104 177.288 176.300 -0.194 0.000 0.965 58 D CA 0.446 54.339 54.000 -0.178 0.000 0.852 58 D CB -0.218 40.471 40.800 -0.186 0.000 0.947 58 D HN 0.423 nan 8.370 nan 0.000 0.494 59 K N -0.398 119.821 120.400 -0.302 0.000 3.117 59 K HA -0.246 4.071 4.320 -0.004 0.000 0.269 59 K C 0.037 176.576 176.600 -0.103 0.000 1.098 59 K CA 0.268 56.426 56.287 -0.215 0.000 0.785 59 K CB -1.142 31.309 32.500 -0.081 0.000 1.242 59 K HN 0.091 nan 8.250 nan 0.000 0.491 60 R N 1.360 121.749 120.500 -0.184 0.000 2.439 60 R HA 0.395 4.732 4.340 -0.004 0.000 0.310 60 R C -1.261 175.091 176.300 0.087 0.000 0.955 60 R CA -0.869 55.211 56.100 -0.034 0.000 0.853 60 R CB 0.947 31.202 30.300 -0.074 0.000 1.171 60 R HN 0.133 nan 8.270 nan 0.000 0.449 61 L N 3.538 124.917 121.223 0.261 0.000 2.264 61 L HA 0.560 4.897 4.340 -0.004 0.000 0.289 61 L C -1.199 175.787 176.870 0.192 0.000 1.044 61 L CA 0.462 55.490 54.840 0.313 0.000 0.807 61 L CB 1.383 43.651 42.059 0.349 0.000 1.192 61 L HN 0.725 nan 8.230 nan 0.000 0.425 62 S N 3.413 119.187 115.700 0.123 0.000 2.599 62 S HA 0.994 5.461 4.470 -0.004 0.000 0.294 62 S C -0.871 173.786 174.600 0.094 0.000 1.094 62 S CA -0.400 57.858 58.200 0.097 0.000 0.931 62 S CB 1.870 65.097 63.200 0.045 0.000 1.093 62 S HN 0.959 nan 8.310 nan 0.000 0.488 63 A N 1.114 123.983 122.820 0.081 0.000 2.520 63 A HA 0.789 5.107 4.320 -0.004 0.000 0.298 63 A C -1.477 176.129 177.584 0.036 0.000 1.051 63 A CA -0.667 51.408 52.037 0.064 0.000 0.690 63 A CB 1.214 20.256 19.000 0.070 0.000 1.281 63 A HN 0.656 nan 8.150 nan 0.000 0.402 64 V N 1.116 121.049 119.914 0.032 0.000 2.709 64 V HA 0.696 4.814 4.120 -0.004 0.000 0.308 64 V C -0.585 175.502 176.094 -0.012 0.000 1.062 64 V CA -0.712 61.607 62.300 0.031 0.000 0.901 64 V CB 1.642 33.510 31.823 0.074 0.000 1.003 64 V HN 0.747 nan 8.190 nan 0.000 0.425 65 V N 3.209 123.085 119.914 -0.064 0.000 2.531 65 V HA 0.821 4.938 4.120 -0.004 0.000 0.301 65 V C -0.019 176.060 176.094 -0.026 0.000 1.034 65 V CA -0.231 61.980 62.300 -0.148 0.000 0.865 65 V CB 1.817 33.417 31.823 -0.372 0.000 0.995 65 V HN 1.101 nan 8.190 nan 0.000 0.424 66 S N 3.883 119.551 115.700 -0.054 0.000 2.627 66 S HA 0.860 5.327 4.470 -0.004 0.000 0.283 66 S C -1.571 172.986 174.600 -0.071 0.000 1.127 66 S CA -0.738 57.482 58.200 0.033 0.000 0.863 66 S CB 2.062 65.303 63.200 0.068 0.000 1.121 66 S HN 0.420 nan 8.310 nan 0.000 0.479 67 Y N 0.330 120.687 120.300 0.094 0.000 2.536 67 Y HA 0.600 5.148 4.550 -0.004 0.000 0.347 67 Y C -2.571 173.347 175.900 0.029 0.000 1.000 67 Y CA -2.118 56.010 58.100 0.046 0.000 1.051 67 Y CB 1.878 40.376 38.460 0.064 0.000 1.259 67 Y HN 0.514 nan 8.280 nan 0.000 0.468 68 P HA 0.100 nan 4.420 nan 0.000 0.268 68 P C -0.937 176.424 177.300 0.101 0.000 1.204 68 P CA 0.195 63.358 63.100 0.106 0.000 0.768 68 P CB 0.231 31.976 31.700 0.076 0.000 0.842 69 N N 0.140 118.885 118.700 0.075 0.000 2.727 69 N HA -0.052 4.686 4.740 -0.004 0.000 0.251 69 N C -0.384 175.166 175.510 0.066 0.000 1.040 69 N CA 0.711 53.795 53.050 0.057 0.000 0.712 69 N CB -1.111 37.398 38.487 0.037 0.000 0.912 69 N HN 0.629 nan 8.380 nan 0.000 0.545 70 A N -0.799 122.077 122.820 0.093 0.000 2.588 70 A HA 0.676 4.994 4.320 -0.004 0.000 0.309 70 A C -1.549 176.103 177.584 0.115 0.000 1.173 70 A CA -0.703 51.397 52.037 0.105 0.000 0.631 70 A CB 1.081 20.175 19.000 0.156 0.000 1.364 70 A HN 0.067 nan 8.150 nan 0.000 0.526 71 D N 0.230 120.710 120.400 0.132 0.000 2.442 71 D HA 0.674 5.311 4.640 -0.004 0.000 0.254 71 D C -0.244 176.157 176.300 0.169 0.000 1.069 71 D CA 0.170 54.243 54.000 0.122 0.000 1.017 71 D CB 1.756 42.616 40.800 0.100 0.000 1.172 71 D HN 0.583 nan 8.370 nan 0.000 0.561 72 S N -0.678 115.103 115.700 0.134 0.000 2.537 72 S HA 0.795 5.262 4.470 -0.004 0.000 0.301 72 S C -0.506 174.178 174.600 0.140 0.000 1.092 72 S CA -0.979 57.303 58.200 0.136 0.000 1.048 72 S CB 1.896 65.148 63.200 0.087 0.000 1.053 72 S HN 0.501 nan 8.310 nan 0.000 0.501 73 A N 1.773 124.684 122.820 0.151 0.000 2.303 73 A HA 0.792 5.109 4.320 -0.004 0.000 0.320 73 A C 0.212 177.841 177.584 0.074 0.000 1.192 73 A CA -0.655 51.467 52.037 0.140 0.000 0.821 73 A CB 0.737 19.865 19.000 0.214 0.000 1.188 73 A HN 1.034 nan 8.150 nan 0.000 0.492 74 T N -0.706 113.889 114.554 0.068 0.000 2.908 74 T HA 0.714 5.061 4.350 -0.004 0.000 0.290 74 T C -1.105 173.635 174.700 0.066 0.000 1.034 74 T CA -0.704 61.428 62.100 0.052 0.000 1.010 74 T CB 1.517 70.410 68.868 0.042 0.000 1.068 74 T HN 1.564 nan 8.240 nan 0.000 0.481 75 V N 1.751 121.708 119.914 0.071 0.000 2.851 75 V HA 0.741 4.859 4.120 -0.004 0.000 0.307 75 V C -1.028 175.133 176.094 0.111 0.000 1.129 75 V CA -0.291 62.066 62.300 0.096 0.000 0.932 75 V CB 2.370 34.256 31.823 0.106 0.000 1.024 75 V HN 1.246 nan 8.190 nan 0.000 0.426 76 S N 4.593 120.371 115.700 0.131 0.000 2.632 76 S HA 0.888 5.355 4.470 -0.004 0.000 0.289 76 S C -1.884 172.865 174.600 0.247 0.000 1.115 76 S CA -0.525 57.767 58.200 0.153 0.000 0.889 76 S CB 2.064 65.321 63.200 0.095 0.000 1.116 76 S HN 0.943 nan 8.310 nan 0.000 0.486 77 Y N 0.965 121.311 120.300 0.077 0.000 2.314 77 Y HA 0.215 4.762 4.550 -0.004 0.000 0.317 77 Y C -1.882 174.069 175.900 0.086 0.000 1.234 77 Y CA -0.737 57.410 58.100 0.078 0.000 1.111 77 Y CB 0.986 39.500 38.460 0.090 0.000 1.283 77 Y HN 0.643 nan 8.280 nan 0.000 0.418 78 D N 5.563 125.663 120.400 -0.501 0.000 2.339 78 D HA 0.365 5.002 4.640 -0.004 0.000 0.256 78 D C -0.986 174.989 176.300 -0.542 0.000 1.214 78 D CA 0.646 54.417 54.000 -0.381 0.000 0.877 78 D CB 1.809 42.462 40.800 -0.246 0.000 1.111 78 D HN 0.329 nan 8.370 nan 0.000 0.478 79 V N 2.843 122.650 119.914 -0.179 0.000 2.891 79 V HA 0.115 4.233 4.120 -0.004 0.000 0.304 79 V C -1.595 174.566 176.094 0.112 0.000 1.171 79 V CA -0.855 61.415 62.300 -0.049 0.000 0.943 79 V CB 2.605 34.474 31.823 0.076 0.000 1.037 79 V HN 0.390 nan 8.190 nan 0.000 0.427 80 D N 5.529 125.962 120.400 0.055 0.000 2.443 80 D HA 0.295 4.933 4.640 -0.004 0.000 0.221 80 D C 1.125 177.435 176.300 0.017 0.000 1.097 80 D CA -0.219 53.823 54.000 0.071 0.000 0.865 80 D CB 1.381 42.169 40.800 -0.022 0.000 1.034 80 D HN 0.581 nan 8.370 nan 0.000 0.511 81 L N 2.557 123.805 121.223 0.042 0.000 2.349 81 L HA -0.168 4.169 4.340 -0.004 0.000 0.220 81 L C 1.255 178.014 176.870 -0.185 0.000 1.130 81 L CA 0.718 55.521 54.840 -0.063 0.000 0.791 81 L CB -0.106 41.854 42.059 -0.166 0.000 0.918 81 L HN 0.321 nan 8.230 nan 0.000 0.444 82 D N -0.112 120.034 120.400 -0.425 0.000 2.218 82 D HA -0.143 4.494 4.640 -0.004 0.000 0.204 82 D C 1.768 177.706 176.300 -0.603 0.000 0.976 82 D CA 0.910 54.261 54.000 -1.081 0.000 0.853 82 D CB -0.196 40.016 40.800 -0.980 0.000 0.939 82 D HN 0.296 nan 8.370 nan 0.000 0.481 83 N N -0.387 118.151 118.700 -0.272 0.000 2.422 83 N HA -0.005 4.732 4.740 -0.004 0.000 0.181 83 N C 1.496 176.994 175.510 -0.021 0.000 1.080 83 N CA 0.163 53.139 53.050 -0.125 0.000 0.893 83 N CB 0.846 39.286 38.487 -0.078 0.000 0.973 83 N HN 0.126 nan 8.380 nan 0.000 0.456 84 V N 0.205 120.124 119.914 0.008 0.000 2.743 84 V HA 0.211 4.329 4.120 -0.004 0.000 0.237 84 V C 1.019 177.198 176.094 0.142 0.000 1.113 84 V CA 0.389 62.736 62.300 0.079 0.000 1.141 84 V CB 0.296 32.172 31.823 0.088 0.000 0.873 84 V HN 0.009 nan 8.190 nan 0.000 0.486 85 L N 1.833 123.173 121.223 0.195 0.000 2.399 85 L HA 0.403 4.740 4.340 -0.004 0.000 0.265 85 L C -2.235 174.907 176.870 0.454 0.000 1.089 85 L CA -1.700 53.308 54.840 0.280 0.000 0.802 85 L CB 0.949 43.185 42.059 0.294 0.000 1.180 85 L HN 0.118 nan 8.230 nan 0.000 0.454 86 P HA 0.062 nan 4.420 nan 0.000 0.276 86 P C 0.096 177.464 177.300 0.115 0.000 1.261 86 P CA -0.405 62.864 63.100 0.281 0.000 0.800 86 P CB 0.798 32.599 31.700 0.168 0.000 1.066 87 E N -0.054 119.967 120.200 -0.298 0.000 2.110 87 E HA -0.137 4.210 4.350 -0.004 0.000 0.193 87 E C -0.366 175.889 176.600 -0.575 0.000 0.988 87 E CA 0.990 56.772 56.400 -1.029 0.000 0.804 87 E CB 0.026 29.162 29.700 -0.939 0.000 0.745 87 E HN 0.395 nan 8.360 nan 0.000 0.458 88 W N 0.546 121.743 121.300 -0.171 0.000 2.475 88 W HA 0.379 5.036 4.660 -0.004 0.000 0.317 88 W C -0.321 176.174 176.519 -0.041 0.000 1.046 88 W CA -0.861 56.429 57.345 -0.092 0.000 1.215 88 W CB 1.447 30.823 29.460 -0.140 0.000 1.335 88 W HN -0.176 nan 8.180 nan 0.000 0.471 89 V N 0.385 120.426 119.914 0.211 0.000 3.084 89 V HA 0.700 4.817 4.120 -0.004 0.000 0.311 89 V C -0.776 175.372 176.094 0.090 0.000 1.311 89 V CA -1.759 60.609 62.300 0.114 0.000 1.062 89 V CB 2.162 34.015 31.823 0.050 0.000 1.113 89 V HN 0.518 nan 8.190 nan 0.000 0.468 90 R N -0.194 120.305 120.500 -0.002 0.000 2.795 90 R HA 0.830 5.167 4.340 -0.004 0.000 0.275 90 R C -1.349 174.825 176.300 -0.211 0.000 0.981 90 R CA -0.519 55.553 56.100 -0.048 0.000 0.917 90 R CB 2.370 32.639 30.300 -0.052 0.000 1.202 90 R HN 1.032 nan 8.270 nan 0.000 0.469 91 V N -1.127 118.628 119.914 -0.265 0.000 2.715 91 V HA 1.027 5.145 4.120 -0.004 0.000 0.310 91 V C -0.097 175.746 176.094 -0.419 0.000 1.054 91 V CA -0.391 61.613 62.300 -0.493 0.000 0.928 91 V CB 1.701 33.214 31.823 -0.517 0.000 1.007 91 V HN 0.915 nan 8.190 nan 0.000 0.437 92 G N 2.163 110.394 108.800 -0.948 0.000 2.548 92 G HA2 0.629 4.586 3.960 -0.004 0.000 0.301 92 G HA3 0.629 4.586 3.960 -0.004 0.000 0.301 92 G C -1.900 172.467 174.900 -0.888 0.000 1.349 92 G CA -0.994 43.651 45.100 -0.758 0.000 0.792 92 G HN 0.874 nan 8.290 nan 0.000 0.481 93 L N 0.018 120.898 121.223 -0.570 0.000 2.319 93 L HA 0.858 5.195 4.340 -0.004 0.000 0.267 93 L C 0.094 176.933 176.870 -0.052 0.000 1.011 93 L CA -0.942 53.633 54.840 -0.442 0.000 0.818 93 L CB 2.241 43.826 42.059 -0.791 0.000 1.316 93 L HN 0.610 nan 8.230 nan 0.000 0.432 94 S N 0.474 116.126 115.700 -0.081 0.000 2.550 94 S HA 0.919 5.387 4.470 -0.004 0.000 0.270 94 S C -1.666 172.868 174.600 -0.111 0.000 1.145 94 S CA -0.176 57.967 58.200 -0.095 0.000 0.852 94 S CB 1.979 65.053 63.200 -0.211 0.000 1.119 94 S HN 0.842 nan 8.310 nan 0.000 0.465 95 A N 1.730 124.499 122.820 -0.085 0.000 2.612 95 A HA 0.888 5.205 4.320 -0.004 0.000 0.293 95 A C -0.943 176.641 177.584 -0.000 0.000 1.075 95 A CA -0.328 51.691 52.037 -0.031 0.000 0.680 95 A CB 1.387 20.370 19.000 -0.028 0.000 1.279 95 A HN 1.720 nan 8.150 nan 0.000 0.411 96 S N -0.261 115.485 115.700 0.077 0.000 2.536 96 S HA 0.834 5.301 4.470 -0.004 0.000 0.271 96 S C -0.425 174.294 174.600 0.198 0.000 1.134 96 S CA 0.045 58.310 58.200 0.108 0.000 0.897 96 S CB 1.370 64.626 63.200 0.093 0.000 1.094 96 S HN 1.908 nan 8.310 nan 0.000 0.473 97 T N -0.022 114.619 114.554 0.145 0.000 2.945 97 T HA 0.828 5.176 4.350 -0.004 0.000 0.286 97 T C 0.824 175.622 174.700 0.164 0.000 1.025 97 T CA -0.314 61.864 62.100 0.131 0.000 1.039 97 T CB 1.154 70.060 68.868 0.064 0.000 1.068 97 T HN 1.011 nan 8.240 nan 0.000 0.497 98 G N 0.415 109.285 108.800 0.116 0.000 2.666 98 G HA2 0.402 4.360 3.960 -0.004 0.000 0.207 98 G HA3 0.402 4.360 3.960 -0.004 0.000 0.207 98 G C 0.373 175.138 174.900 -0.225 0.000 1.481 98 G CA -0.749 44.379 45.100 0.047 0.000 1.071 98 G HN 0.584 nan 8.290 nan 0.000 0.572 99 L N -0.203 120.669 121.223 -0.584 0.000 2.610 99 L HA 0.287 4.625 4.340 -0.004 0.000 0.232 99 L C 0.062 176.532 176.870 -0.667 0.000 1.149 99 L CA -0.243 54.239 54.840 -0.597 0.000 0.872 99 L CB -1.390 40.327 42.059 -0.570 0.000 0.992 99 L HN 0.229 nan 8.230 nan 0.000 0.447 100 Y N 0.136 120.458 120.300 0.035 0.000 2.374 100 Y HA 0.366 4.913 4.550 -0.003 0.000 0.322 100 Y C 0.936 176.846 175.900 0.017 0.000 1.275 100 Y CA -1.698 56.413 58.100 0.019 0.000 1.307 100 Y CB 0.324 38.788 38.460 0.006 0.000 1.282 100 Y HN -0.025 nan 8.280 nan 0.000 0.509 101 K N 1.751 122.267 120.400 0.195 0.000 2.213 101 K HA 0.523 4.840 4.320 -0.004 0.000 0.270 101 K C -1.085 175.578 176.600 0.105 0.000 1.002 101 K CA -0.445 55.905 56.287 0.105 0.000 0.868 101 K CB 1.569 34.115 32.500 0.076 0.000 1.093 101 K HN 0.965 nan 8.250 nan 0.000 0.454 102 E N 0.995 121.243 120.200 0.080 0.000 2.409 102 E HA 0.236 4.583 4.350 -0.004 0.000 0.280 102 E C -1.447 175.189 176.600 0.060 0.000 1.079 102 E CA -1.047 55.395 56.400 0.070 0.000 0.840 102 E CB 1.225 30.975 29.700 0.083 0.000 1.309 102 E HN 0.691 nan 8.360 nan 0.000 0.447 103 T N -1.018 113.572 114.554 0.061 0.000 2.863 103 T HA 0.549 4.897 4.350 -0.004 0.000 0.285 103 T C -0.795 173.951 174.700 0.077 0.000 1.009 103 T CA -0.990 61.144 62.100 0.057 0.000 0.989 103 T CB 0.873 69.772 68.868 0.051 0.000 1.004 103 T HN 0.470 nan 8.240 nan 0.000 0.455 104 N N 1.489 120.227 118.700 0.063 0.000 2.707 104 N HA 0.392 5.129 4.740 -0.004 0.000 0.235 104 N C -1.002 174.544 175.510 0.060 0.000 1.028 104 N CA -0.558 52.540 53.050 0.080 0.000 0.906 104 N CB 1.108 39.623 38.487 0.046 0.000 1.131 104 N HN 0.603 nan 8.380 nan 0.000 0.509 105 T N 2.516 117.131 114.554 0.102 0.000 2.767 105 T HA 0.362 4.709 4.350 -0.004 0.000 0.284 105 T C 0.147 174.920 174.700 0.121 0.000 0.973 105 T CA -0.434 61.712 62.100 0.076 0.000 0.996 105 T CB 0.870 69.785 68.868 0.079 0.000 0.927 105 T HN 0.175 nan 8.240 nan 0.000 0.456 106 I N 4.872 125.466 120.570 0.040 0.000 2.312 106 I HA 0.189 4.357 4.170 -0.004 0.000 0.290 106 I C 0.832 177.036 176.117 0.145 0.000 1.008 106 I CA -0.508 60.849 61.300 0.094 0.000 1.226 106 I CB 1.399 39.349 38.000 -0.083 0.000 1.371 106 I HN 0.546 nan 8.210 nan 0.000 0.468 107 L N 4.022 125.397 121.223 0.253 0.000 2.354 107 L HA 0.107 4.445 4.340 -0.004 0.000 0.212 107 L C 0.920 178.057 176.870 0.445 0.000 1.091 107 L CA 0.825 55.841 54.840 0.294 0.000 0.828 107 L CB -0.449 41.725 42.059 0.192 0.000 0.973 107 L HN 0.766 nan 8.230 nan 0.000 0.461 108 S N -2.381 113.618 115.700 0.498 0.000 2.565 108 S HA 0.518 4.985 4.470 -0.004 0.000 0.269 108 S C -2.151 172.879 174.600 0.716 0.000 1.153 108 S CA -0.676 57.852 58.200 0.546 0.000 0.835 108 S CB 2.544 65.944 63.200 0.333 0.000 1.122 108 S HN 0.135 nan 8.310 nan 0.000 0.462 109 W N 2.519 124.116 121.300 0.496 0.000 3.615 109 W HA 0.665 5.322 4.660 -0.005 0.000 0.319 109 W C -1.373 175.434 176.519 0.481 0.000 1.172 109 W CA -0.194 57.474 57.345 0.538 0.000 1.240 109 W CB 1.465 31.310 29.460 0.642 0.000 1.313 109 W HN 1.345 nan 8.180 nan 0.000 0.487 110 S N 5.140 121.058 115.700 0.364 0.000 2.570 110 S HA 0.899 5.366 4.470 -0.004 0.000 0.286 110 S C -1.757 172.710 174.600 -0.222 0.000 1.099 110 S CA -0.545 57.592 58.200 -0.105 0.000 0.913 110 S CB 2.647 65.834 63.200 -0.021 0.000 1.085 110 S HN 0.646 nan 8.310 nan 0.000 0.480 111 F N 0.616 120.009 119.950 -0.929 0.000 2.619 111 F HA 0.727 5.252 4.527 -0.004 0.000 0.308 111 F C -1.247 174.220 175.800 -0.555 0.000 1.097 111 F CA 0.042 57.575 58.000 -0.779 0.000 0.953 111 F CB 2.202 40.433 39.000 -1.283 0.000 1.287 111 F HN 0.798 nan 8.300 nan 0.000 0.446 112 T N 2.859 116.785 114.554 -1.047 0.000 2.993 112 T HA 0.563 4.911 4.350 -0.004 0.000 0.312 112 T C -1.539 172.699 174.700 -0.770 0.000 1.115 112 T CA -0.826 60.919 62.100 -0.591 0.000 1.027 112 T CB 1.540 70.263 68.868 -0.241 0.000 1.116 112 T HN 0.702 nan 8.240 nan 0.000 0.464 113 S N 2.865 118.324 115.700 -0.402 0.000 2.547 113 S HA 0.797 5.264 4.470 -0.004 0.000 0.281 113 S C -1.613 172.971 174.600 -0.027 0.000 1.118 113 S CA -0.835 57.268 58.200 -0.162 0.000 0.947 113 S CB 1.287 64.498 63.200 0.018 0.000 1.053 113 S HN 0.616 nan 8.310 nan 0.000 0.482 114 K N 2.524 122.929 120.400 0.009 0.000 2.469 114 K HA 0.576 4.894 4.320 -0.004 0.000 0.254 114 K C -1.546 175.059 176.600 0.009 0.000 0.939 114 K CA -0.701 55.589 56.287 0.004 0.000 0.812 114 K CB 2.161 34.652 32.500 -0.015 0.000 1.301 114 K HN 0.600 nan 8.250 nan 0.000 0.433 115 L N 3.460 124.678 121.223 -0.008 0.000 2.388 115 L HA 0.348 4.686 4.340 -0.004 0.000 0.267 115 L C -0.677 176.187 176.870 -0.009 0.000 0.995 115 L CA -0.930 53.894 54.840 -0.028 0.000 0.864 115 L CB 1.055 43.058 42.059 -0.094 0.000 1.216 115 L HN 0.326 nan 8.230 nan 0.000 0.430 116 K N 2.058 122.458 120.400 -0.001 0.000 2.258 116 K HA 0.453 4.771 4.320 -0.004 0.000 0.284 116 K C -0.150 176.451 176.600 0.002 0.000 1.051 116 K CA -0.287 56.005 56.287 0.007 0.000 0.923 116 K CB 2.155 34.658 32.500 0.005 0.000 1.046 116 K HN 0.331 nan 8.250 nan 0.000 0.474 117 S N 1.076 116.780 115.700 0.007 0.000 2.738 117 S HA 0.088 4.555 4.470 -0.004 0.000 0.284 117 S C 1.238 175.830 174.600 -0.013 0.000 1.146 117 S CA -0.649 57.552 58.200 0.002 0.000 0.997 117 S CB 0.768 63.976 63.200 0.012 0.000 1.081 117 S HN 0.804 nan 8.310 nan 0.000 0.553 118 N N -0.265 118.427 118.700 -0.014 0.000 2.392 118 N HA -0.009 4.728 4.740 -0.004 0.000 0.177 118 N C -0.334 175.148 175.510 -0.047 0.000 1.066 118 N CA 0.061 53.092 53.050 -0.032 0.000 0.895 118 N CB 0.070 38.544 38.487 -0.022 0.000 0.988 118 N HN 0.247 nan 8.380 nan 0.000 0.457 119 S N 1.274 116.956 115.700 -0.030 0.000 2.498 119 S HA 0.067 4.534 4.470 -0.004 0.000 0.314 119 S C -0.297 174.269 174.600 -0.057 0.000 1.141 119 S CA -0.178 58.004 58.200 -0.029 0.000 1.087 119 S CB -0.878 62.320 63.200 -0.003 0.000 1.178 119 S HN 0.436 nan 8.310 nan 0.000 0.533 120 T N 2.234 116.715 114.554 -0.121 0.000 2.452 120 T HA -0.260 4.088 4.350 -0.004 0.000 0.437 120 T C 0.181 174.723 174.700 -0.263 0.000 1.090 120 T CA 0.945 62.879 62.100 -0.277 0.000 3.910 120 T CB -1.618 67.123 68.868 -0.212 0.000 0.584 120 T HN 0.971 nan 8.240 nan 0.000 0.203 121 H N -1.388 117.682 119.070 -0.001 0.000 2.999 121 H HA -0.092 4.462 4.556 -0.004 0.000 0.262 121 H C -0.219 175.111 175.328 0.003 0.000 1.240 121 H CA 0.638 56.686 56.048 -0.001 0.000 1.115 121 H CB -1.202 28.558 29.762 -0.002 0.000 1.274 121 H HN 0.632 nan 8.280 nan 0.000 0.358 122 E N 1.454 121.702 120.200 0.080 0.000 1.979 122 E HA 0.133 4.481 4.350 -0.004 0.000 0.285 122 E C -0.014 176.619 176.600 0.056 0.000 1.188 122 E CA 0.023 56.463 56.400 0.067 0.000 1.214 122 E CB 0.061 29.789 29.700 0.047 0.000 1.210 122 E HN 0.270 nan 8.360 nan 0.000 0.477 123 T N 2.131 116.724 114.554 0.066 0.000 2.749 123 T HA 0.282 4.630 4.350 -0.004 0.000 0.295 123 T C 0.283 175.007 174.700 0.041 0.000 0.936 123 T CA -0.594 61.533 62.100 0.045 0.000 1.060 123 T CB 0.465 69.359 68.868 0.043 0.000 0.904 123 T HN 0.058 nan 8.240 nan 0.000 0.500 124 N N 1.627 120.349 118.700 0.036 0.000 2.417 124 N HA 0.764 5.502 4.740 -0.004 0.000 0.300 124 N C -0.864 174.672 175.510 0.044 0.000 1.102 124 N CA -0.572 52.509 53.050 0.052 0.000 0.886 124 N CB 1.728 40.254 38.487 0.066 0.000 1.203 124 N HN 0.819 nan 8.380 nan 0.000 0.496 125 A N 0.923 123.779 122.820 0.061 0.000 2.547 125 A HA 0.684 5.002 4.320 -0.004 0.000 0.297 125 A C -1.833 175.808 177.584 0.095 0.000 1.056 125 A CA -0.539 51.530 52.037 0.054 0.000 0.688 125 A CB 1.074 20.086 19.000 0.021 0.000 1.282 125 A HN 0.540 nan 8.150 nan 0.000 0.400 126 L N 1.687 122.975 121.223 0.108 0.000 2.409 126 L HA 0.857 5.195 4.340 -0.004 0.000 0.272 126 L C -1.096 175.847 176.870 0.121 0.000 0.980 126 L CA -0.110 54.827 54.840 0.162 0.000 0.826 126 L CB 1.901 44.109 42.059 0.249 0.000 1.268 126 L HN 0.936 nan 8.230 nan 0.000 0.407 127 H N 4.401 123.458 119.070 -0.022 0.000 2.856 127 H HA 0.699 5.253 4.556 -0.004 0.000 0.355 127 H C -1.796 173.452 175.328 -0.132 0.000 1.079 127 H CA -0.657 55.297 56.048 -0.157 0.000 1.240 127 H CB 1.306 30.985 29.762 -0.139 0.000 1.701 127 H HN 0.537 nan 8.280 nan 0.000 0.527 128 F N 3.131 122.575 119.950 -0.842 0.000 2.588 128 F HA 0.681 5.206 4.527 -0.004 0.000 0.314 128 F C -1.578 173.611 175.800 -1.018 0.000 1.069 128 F CA -1.434 56.018 58.000 -0.914 0.000 0.931 128 F CB 1.824 40.248 39.000 -0.961 0.000 1.260 128 F HN 0.597 nan 8.300 nan 0.000 0.465 129 M N 3.408 122.652 119.600 -0.593 0.000 2.277 129 M HA 0.598 5.075 4.480 -0.004 0.000 0.282 129 M C -2.562 173.454 176.300 -0.474 0.000 1.074 129 M CA -0.273 54.778 55.300 -0.416 0.000 0.954 129 M CB 1.849 34.294 32.600 -0.259 0.000 1.672 129 M HN 0.692 nan 8.290 nan 0.000 0.471 130 F N 3.687 123.593 119.950 -0.072 0.000 2.477 130 F HA 0.466 4.991 4.527 -0.004 0.000 0.335 130 F C 0.693 176.380 175.800 -0.187 0.000 1.130 130 F CA -0.564 57.279 58.000 -0.261 0.000 0.948 130 F CB 1.400 40.030 39.000 -0.616 0.000 1.154 130 F HN 0.602 nan 8.300 nan 0.000 0.439 131 N N 1.624 120.321 118.700 -0.005 0.000 2.171 131 N HA 0.028 4.765 4.740 -0.004 0.000 0.212 131 N C -0.710 174.820 175.510 0.034 0.000 1.184 131 N CA 0.332 53.416 53.050 0.058 0.000 0.888 131 N CB 0.934 39.455 38.487 0.057 0.000 1.038 131 N HN 0.624 nan 8.380 nan 0.000 0.517 132 Q N 0.244 119.986 119.800 -0.095 0.000 2.380 132 Q HA 0.198 4.536 4.340 -0.004 0.000 0.245 132 Q C -1.760 174.179 176.000 -0.103 0.000 0.893 132 Q CA -0.312 55.490 55.803 -0.001 0.000 0.922 132 Q CB 0.812 29.575 28.738 0.041 0.000 1.432 132 Q HN -0.127 nan 8.270 nan 0.000 0.434 133 F N 1.128 121.160 119.950 0.136 0.000 2.397 133 F HA 0.541 5.065 4.527 -0.004 0.000 0.331 133 F C 0.945 176.790 175.800 0.076 0.000 1.090 133 F CA -0.257 57.802 58.000 0.098 0.000 1.065 133 F CB 1.820 40.834 39.000 0.024 0.000 1.184 133 F HN 0.468 nan 8.300 nan 0.000 0.499 134 S N 0.895 116.732 115.700 0.228 0.000 2.664 134 S HA 0.399 4.866 4.470 -0.004 0.000 0.304 134 S C 0.751 175.420 174.600 0.116 0.000 1.099 134 S CA -0.797 57.487 58.200 0.140 0.000 1.003 134 S CB 1.858 65.117 63.200 0.097 0.000 1.092 134 S HN 0.623 nan 8.310 nan 0.000 0.525 135 K N 0.527 120.974 120.400 0.078 0.000 2.152 135 K HA -0.057 4.260 4.320 -0.004 0.000 0.206 135 K C -0.054 176.571 176.600 0.042 0.000 1.048 135 K CA 1.908 58.227 56.287 0.054 0.000 0.933 135 K CB -0.390 32.134 32.500 0.040 0.000 0.721 135 K HN 0.711 nan 8.250 nan 0.000 0.447 136 D N 0.339 120.764 120.400 0.042 0.000 2.412 136 D HA 0.115 4.753 4.640 -0.004 0.000 0.276 136 D C -1.490 174.829 176.300 0.031 0.000 1.196 136 D CA -0.369 53.647 54.000 0.026 0.000 0.905 136 D CB 0.662 41.469 40.800 0.012 0.000 1.081 136 D HN 0.007 nan 8.370 nan 0.000 0.502 137 Q N 2.426 122.254 119.800 0.047 0.000 2.566 137 Q HA 0.205 4.542 4.340 -0.004 0.000 0.221 137 Q C 0.638 176.648 176.000 0.017 0.000 1.195 137 Q CA -0.001 55.842 55.803 0.066 0.000 0.967 137 Q CB 0.556 29.364 28.738 0.116 0.000 1.337 137 Q HN 0.286 nan 8.270 nan 0.000 0.553 138 K N 1.121 121.502 120.400 -0.031 0.000 2.362 138 K HA -0.102 4.216 4.320 -0.004 0.000 0.200 138 K C 0.280 176.734 176.600 -0.242 0.000 1.046 138 K CA 1.217 57.430 56.287 -0.124 0.000 0.952 138 K CB 0.380 32.784 32.500 -0.160 0.000 0.753 138 K HN 0.576 nan 8.250 nan 0.000 0.466 139 D N 0.273 120.572 120.400 -0.169 0.000 2.328 139 D HA -0.007 4.631 4.640 -0.004 0.000 0.226 139 D C 0.279 176.480 176.300 -0.164 0.000 1.066 139 D CA 0.240 54.070 54.000 -0.284 0.000 0.861 139 D CB -0.035 40.642 40.800 -0.204 0.000 0.912 139 D HN 0.068 nan 8.370 nan 0.000 0.521 140 L N 0.395 121.608 121.223 -0.017 0.000 2.334 140 L HA 0.473 4.811 4.340 -0.004 0.000 0.276 140 L C -0.170 176.743 176.870 0.073 0.000 1.014 140 L CA -1.067 53.797 54.840 0.041 0.000 0.815 140 L CB 2.423 44.508 42.059 0.043 0.000 1.268 140 L HN -0.207 nan 8.230 nan 0.000 0.428 141 I N 3.862 124.473 120.570 0.068 0.000 2.312 141 I HA 0.305 4.472 4.170 -0.004 0.000 0.290 141 I C -0.418 175.713 176.117 0.023 0.000 1.008 141 I CA -0.322 61.007 61.300 0.049 0.000 1.226 141 I CB 1.226 39.226 38.000 0.001 0.000 1.371 141 I HN 0.321 nan 8.210 nan 0.000 0.468 142 L N 7.163 128.393 121.223 0.011 0.000 2.289 142 L HA 0.469 4.807 4.340 -0.004 0.000 0.285 142 L C -0.233 176.629 176.870 -0.014 0.000 1.049 142 L CA -0.440 54.395 54.840 -0.008 0.000 0.804 142 L CB 1.105 43.154 42.059 -0.017 0.000 1.195 142 L HN 0.575 nan 8.230 nan 0.000 0.428 143 Q N 1.268 121.055 119.800 -0.021 0.000 2.413 143 Q HA 0.606 4.943 4.340 -0.004 0.000 0.276 143 Q C 0.397 176.374 176.000 -0.038 0.000 1.099 143 Q CA -0.194 55.593 55.803 -0.027 0.000 0.814 143 Q CB 2.552 31.276 28.738 -0.024 0.000 1.379 143 Q HN 0.815 nan 8.270 nan 0.000 0.436 144 G N 1.914 110.690 108.800 -0.039 0.000 2.574 144 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.286 144 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.286 144 G C -0.081 174.798 174.900 -0.035 0.000 1.212 144 G CA 0.367 45.442 45.100 -0.041 0.000 0.979 144 G HN 0.747 nan 8.290 nan 0.000 0.557 145 D N 1.932 122.310 120.400 -0.036 0.000 2.328 145 D HA 0.440 5.078 4.640 -0.004 0.000 0.226 145 D C 1.409 177.687 176.300 -0.036 0.000 1.066 145 D CA 0.931 54.913 54.000 -0.030 0.000 0.861 145 D CB -0.255 40.530 40.800 -0.025 0.000 0.912 145 D HN 0.857 nan 8.370 nan 0.000 0.521 146 A N 0.903 123.696 122.820 -0.046 0.000 2.462 146 A HA 0.460 4.778 4.320 -0.004 0.000 0.243 146 A C 0.763 178.314 177.584 -0.054 0.000 1.076 146 A CA 0.049 52.049 52.037 -0.060 0.000 0.773 146 A CB 0.173 19.129 19.000 -0.074 0.000 1.010 146 A HN 0.170 nan 8.150 nan 0.000 0.493 147 T N -0.892 113.623 114.554 -0.064 0.000 2.894 147 T HA 0.747 5.094 4.350 -0.004 0.000 0.309 147 T C -0.351 174.308 174.700 -0.069 0.000 1.208 147 T CA -0.081 61.990 62.100 -0.049 0.000 1.016 147 T CB 1.420 70.272 68.868 -0.028 0.000 1.192 147 T HN 1.204 nan 8.240 nan 0.000 0.491 148 T N -1.867 112.664 114.554 -0.038 0.000 2.942 148 T HA 0.774 5.122 4.350 -0.004 0.000 0.289 148 T C 1.173 175.894 174.700 0.036 0.000 1.044 148 T CA -0.102 61.987 62.100 -0.017 0.000 1.023 148 T CB 1.151 70.047 68.868 0.047 0.000 1.123 148 T HN 2.140 nan 8.240 nan 0.000 0.512 149 G N 0.574 109.423 108.800 0.082 0.000 2.254 149 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.225 149 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.225 149 G C 0.311 175.253 174.900 0.069 0.000 1.003 149 G CA -0.049 45.102 45.100 0.086 0.000 0.622 149 G HN 1.073 nan 8.290 nan 0.000 0.507 150 T N 2.230 116.813 114.554 0.048 0.000 2.775 150 T HA 0.442 4.790 4.350 -0.004 0.000 0.281 150 T C 0.582 175.317 174.700 0.058 0.000 0.908 150 T CA 1.001 63.127 62.100 0.043 0.000 1.123 150 T CB 0.208 69.092 68.868 0.027 0.000 0.879 150 T HN 0.492 nan 8.240 nan 0.000 0.547 151 D N 2.050 122.488 120.400 0.063 0.000 3.090 151 D HA -0.143 4.494 4.640 -0.004 0.000 0.215 151 D C 1.086 177.447 176.300 0.100 0.000 1.140 151 D CA 1.511 55.553 54.000 0.071 0.000 0.937 151 D CB -1.434 39.404 40.800 0.064 0.000 1.108 151 D HN 1.036 nan 8.370 nan 0.000 0.420 152 G N -0.974 107.898 108.800 0.120 0.000 2.160 152 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.244 152 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.244 152 G C 0.053 175.119 174.900 0.277 0.000 1.022 152 G CA 0.256 45.463 45.100 0.178 0.000 0.741 152 G HN 0.444 nan 8.290 nan 0.000 0.508 153 N N -1.133 117.689 118.700 0.203 0.000 2.653 153 N HA 0.762 5.500 4.740 -0.004 0.000 0.294 153 N C -0.814 174.645 175.510 -0.086 0.000 1.305 153 N CA -0.807 52.335 53.050 0.153 0.000 0.827 153 N CB 1.472 40.011 38.487 0.086 0.000 1.415 153 N HN 0.314 nan 8.380 nan 0.000 0.546 154 L N 1.043 122.048 121.223 -0.364 0.000 2.319 154 L HA 0.397 4.735 4.340 -0.004 0.000 0.281 154 L C -0.787 175.933 176.870 -0.250 0.000 1.005 154 L CA -0.294 54.240 54.840 -0.511 0.000 0.828 154 L CB 0.767 42.213 42.059 -1.021 0.000 1.227 154 L HN 0.304 nan 8.230 nan 0.000 0.415 155 E N 6.139 126.247 120.200 -0.154 0.000 2.055 155 E HA 0.188 4.535 4.350 -0.004 0.000 0.274 155 E C 0.709 177.252 176.600 -0.095 0.000 0.949 155 E CA -0.174 56.174 56.400 -0.086 0.000 0.775 155 E CB 1.699 31.372 29.700 -0.044 0.000 1.097 155 E HN 0.763 nan 8.360 nan 0.000 0.404 156 L N 1.503 122.670 121.223 -0.094 0.000 2.072 156 L HA -0.075 4.263 4.340 -0.004 0.000 0.205 156 L C 1.376 178.212 176.870 -0.058 0.000 1.079 156 L CA 1.125 55.907 54.840 -0.095 0.000 0.752 156 L CB -0.093 41.905 42.059 -0.101 0.000 0.906 156 L HN 0.407 nan 8.230 nan 0.000 0.436 157 T N -2.670 111.864 114.554 -0.033 0.000 2.925 157 T HA 0.268 4.615 4.350 -0.004 0.000 0.285 157 T C 0.065 174.757 174.700 -0.012 0.000 1.021 157 T CA -0.874 61.215 62.100 -0.017 0.000 1.042 157 T CB 1.886 70.756 68.868 0.004 0.000 1.037 157 T HN 0.027 nan 8.240 nan 0.000 0.481 158 R N 1.428 121.922 120.500 -0.010 0.000 2.446 158 R HA 0.213 4.551 4.340 -0.004 0.000 0.314 158 R C -0.457 175.845 176.300 0.003 0.000 1.003 158 R CA -0.244 55.853 56.100 -0.006 0.000 1.018 158 R CB -0.089 30.207 30.300 -0.007 0.000 0.945 158 R HN 0.591 nan 8.270 nan 0.000 0.419 159 V N 4.597 124.513 119.914 0.003 0.000 2.353 159 V HA 0.121 4.239 4.120 -0.004 0.000 0.264 159 V C 0.325 176.425 176.094 0.009 0.000 1.049 159 V CA 0.391 62.697 62.300 0.010 0.000 0.896 159 V CB 1.300 33.129 31.823 0.009 0.000 1.025 159 V HN 0.920 nan 8.190 nan 0.000 0.475 160 S N 4.207 119.914 115.700 0.011 0.000 2.578 160 S HA 0.656 5.124 4.470 -0.004 0.000 0.228 160 S C 0.567 175.174 174.600 0.012 0.000 1.022 160 S CA 0.651 58.856 58.200 0.010 0.000 0.967 160 S CB -0.216 62.989 63.200 0.008 0.000 0.914 160 S HN 1.473 nan 8.310 nan 0.000 0.515 169 S N 3.038 118.739 115.700 0.002 0.000 2.566 169 S HA 0.936 5.403 4.470 -0.004 0.000 0.298 169 S C -1.205 173.393 174.600 -0.003 0.000 1.083 169 S CA -0.376 57.822 58.200 -0.003 0.000 0.978 169 S CB 1.660 64.861 63.200 0.002 0.000 1.073 169 S HN 0.775 nan 8.310 nan 0.000 0.491 170 V N 2.390 122.291 119.914 -0.022 0.000 2.668 170 V HA 0.826 4.944 4.120 -0.004 0.000 0.304 170 V C 0.250 176.315 176.094 -0.049 0.000 1.071 170 V CA -0.266 62.011 62.300 -0.038 0.000 0.894 170 V CB 1.584 33.374 31.823 -0.054 0.000 1.008 170 V HN 1.067 nan 8.190 nan 0.000 0.425 171 G N 4.207 112.971 108.800 -0.059 0.000 2.706 171 G HA2 0.792 4.749 3.960 -0.004 0.000 0.297 171 G HA3 0.792 4.749 3.960 -0.004 0.000 0.297 171 G C -1.478 173.378 174.900 -0.073 0.000 1.403 171 G CA -0.831 44.232 45.100 -0.062 0.000 0.954 171 G HN 0.570 nan 8.290 nan 0.000 0.500 172 R N -0.073 120.392 120.500 -0.058 0.000 2.725 172 R HA 0.776 5.113 4.340 -0.004 0.000 0.277 172 R C -1.066 175.221 176.300 -0.020 0.000 0.987 172 R CA -1.018 55.068 56.100 -0.024 0.000 0.901 172 R CB 2.678 32.992 30.300 0.022 0.000 1.207 172 R HN 0.742 nan 8.270 nan 0.000 0.463 173 A N 2.864 125.662 122.820 -0.038 0.000 2.332 173 A HA 0.633 4.951 4.320 -0.004 0.000 0.300 173 A C -1.208 176.390 177.584 0.023 0.000 1.153 173 A CA -0.630 51.389 52.037 -0.030 0.000 0.764 173 A CB 0.687 19.631 19.000 -0.094 0.000 1.174 173 A HN 0.401 nan 8.150 nan 0.000 0.467 174 L N 2.105 123.370 121.223 0.070 0.000 2.346 174 L HA 0.563 4.901 4.340 -0.004 0.000 0.274 174 L C -0.141 176.831 176.870 0.170 0.000 1.007 174 L CA -0.389 54.502 54.840 0.085 0.000 0.818 174 L CB 1.259 43.313 42.059 -0.009 0.000 1.284 174 L HN 0.688 nan 8.230 nan 0.000 0.424 175 F N 0.866 120.834 119.950 0.031 0.000 2.506 175 F HA 0.041 4.565 4.527 -0.004 0.000 0.351 175 F C 1.058 176.841 175.800 -0.028 0.000 1.136 175 F CA 0.185 58.107 58.000 -0.131 0.000 1.298 175 F CB 0.535 39.270 39.000 -0.441 0.000 1.145 175 F HN 0.522 nan 8.300 nan 0.000 0.593 176 Y N 3.892 123.676 120.300 -0.859 0.000 2.220 176 Y HA 0.160 4.708 4.550 -0.004 0.000 0.291 176 Y C 1.162 176.850 175.900 -0.353 0.000 1.129 176 Y CA 1.166 58.944 58.100 -0.536 0.000 1.161 176 Y CB -0.462 37.654 38.460 -0.572 0.000 0.997 176 Y HN 0.574 nan 8.280 nan 0.000 0.522 177 A N 1.427 124.101 122.820 -0.243 0.000 2.401 177 A HA 0.358 4.675 4.320 -0.004 0.000 0.259 177 A C -2.429 175.262 177.584 0.179 0.000 1.103 177 A CA -1.395 50.678 52.037 0.062 0.000 0.789 177 A CB -0.386 18.768 19.000 0.257 0.000 1.035 177 A HN 0.184 nan 8.150 nan 0.000 0.491 178 P HA 0.291 nan 4.420 nan 0.000 0.270 178 P C -0.784 176.778 177.300 0.437 0.000 1.223 178 P CA -0.071 63.154 63.100 0.210 0.000 0.785 178 P CB 0.694 32.455 31.700 0.101 0.000 0.923 179 V N 1.473 121.644 119.914 0.427 0.000 2.604 179 V HA 0.211 4.328 4.120 -0.004 0.000 0.305 179 V C -0.110 176.064 176.094 0.134 0.000 1.043 179 V CA -0.503 62.002 62.300 0.341 0.000 0.888 179 V CB 1.493 33.457 31.823 0.236 0.000 0.995 179 V HN 0.567 nan 8.190 nan 0.000 0.429 180 H N 4.145 122.976 119.070 -0.397 0.000 2.908 180 H HA 0.214 4.767 4.556 -0.004 0.000 0.269 180 H C 0.816 175.880 175.328 -0.440 0.000 1.303 180 H CA -0.848 54.566 56.048 -1.057 0.000 1.341 180 H CB 0.822 29.827 29.762 -1.261 0.000 1.519 180 H HN 0.688 nan 8.280 nan 0.000 0.505 181 I N 3.488 123.959 120.570 -0.164 0.000 2.761 181 I HA 0.018 4.186 4.170 -0.004 0.000 0.261 181 I C 0.308 176.509 176.117 0.140 0.000 1.198 181 I CA 0.022 61.358 61.300 0.061 0.000 1.482 181 I CB -0.558 37.563 38.000 0.202 0.000 1.100 181 I HN 0.417 nan 8.210 nan 0.000 0.445 182 W N 1.834 123.044 121.300 -0.150 0.000 3.153 182 W HA 0.674 5.332 4.660 -0.004 0.000 0.316 182 W C -1.508 174.840 176.519 -0.285 0.000 1.255 182 W CA -0.920 56.330 57.345 -0.159 0.000 1.192 182 W CB 0.657 30.111 29.460 -0.010 0.000 1.400 182 W HN 0.211 nan 8.180 nan 0.000 0.568 183 E N -0.169 120.062 120.200 0.052 0.000 2.343 183 E HA 0.356 4.703 4.350 -0.004 0.000 0.278 183 E C 0.397 177.185 176.600 0.314 0.000 0.910 183 E CA -0.437 55.941 56.400 -0.036 0.000 0.757 183 E CB 2.115 31.653 29.700 -0.271 0.000 1.218 183 E HN 0.354 nan 8.360 nan 0.000 0.435 184 S N 1.846 117.788 115.700 0.403 0.000 2.462 184 S HA -0.216 4.251 4.470 -0.004 0.000 0.243 184 S C 1.308 176.002 174.600 0.155 0.000 1.003 184 S CA 1.521 59.909 58.200 0.313 0.000 0.970 184 S CB -0.615 62.752 63.200 0.279 0.000 0.762 184 S HN 0.544 nan 8.310 nan 0.000 0.510 185 S N 0.613 116.381 115.700 0.113 0.000 2.524 185 S HA 0.634 5.102 4.470 -0.004 0.000 0.215 185 S C 0.651 175.276 174.600 0.043 0.000 0.986 185 S CA -0.094 58.146 58.200 0.067 0.000 0.911 185 S CB -0.049 63.186 63.200 0.057 0.000 0.805 185 S HN 0.714 nan 8.310 nan 0.000 0.501 186 A N 1.741 124.587 122.820 0.043 0.000 2.440 186 A HA 0.571 4.889 4.320 -0.004 0.000 0.251 186 A C 1.203 178.800 177.584 0.021 0.000 1.089 186 A CA -0.305 51.745 52.037 0.022 0.000 0.779 186 A CB 0.517 19.525 19.000 0.014 0.000 1.022 186 A HN 0.481 nan 8.150 nan 0.000 0.492 187 V N 3.098 123.014 119.914 0.004 0.000 2.719 187 V HA 0.180 4.297 4.120 -0.004 0.000 0.252 187 V C 0.641 176.727 176.094 -0.013 0.000 1.065 187 V CA 2.062 64.358 62.300 -0.007 0.000 1.086 187 V CB -0.018 31.795 31.823 -0.017 0.000 0.700 187 V HN 1.337 nan 8.190 nan 0.000 0.467 188 V N 0.305 120.214 119.914 -0.009 0.000 2.655 188 V HA 0.867 4.984 4.120 -0.004 0.000 0.301 188 V C -0.628 175.469 176.094 0.004 0.000 1.082 188 V CA 0.004 62.295 62.300 -0.016 0.000 0.899 188 V CB 1.170 32.971 31.823 -0.038 0.000 1.014 188 V HN 0.646 nan 8.190 nan 0.000 0.429 189 A N 5.085 127.924 122.820 0.032 0.000 2.342 189 A HA 1.038 5.355 4.320 -0.004 0.000 0.323 189 A C -0.092 177.553 177.584 0.102 0.000 1.125 189 A CA 0.079 52.167 52.037 0.085 0.000 0.785 189 A CB 1.752 20.849 19.000 0.162 0.000 1.221 189 A HN 2.146 nan 8.150 nan 0.000 0.463 190 S N 0.531 116.302 115.700 0.117 0.000 2.547 190 S HA 0.857 5.325 4.470 -0.004 0.000 0.270 190 S C -0.765 173.935 174.600 0.166 0.000 1.150 190 S CA -0.666 57.590 58.200 0.093 0.000 0.850 190 S CB 1.029 64.202 63.200 -0.045 0.000 1.118 190 S HN 1.755 nan 8.310 nan 0.000 0.461 191 F N -0.835 119.156 119.950 0.068 0.000 2.675 191 F HA 0.942 5.467 4.527 -0.004 0.000 0.324 191 F C -0.805 174.926 175.800 -0.115 0.000 1.106 191 F CA -0.828 57.105 58.000 -0.112 0.000 0.970 191 F CB 1.403 40.386 39.000 -0.028 0.000 1.385 191 F HN 0.952 nan 8.300 nan 0.000 0.489 192 E N 1.054 121.289 120.200 0.059 0.000 2.381 192 E HA 0.668 5.016 4.350 -0.004 0.000 0.286 192 E C -2.230 174.380 176.600 0.015 0.000 0.960 192 E CA -0.909 55.510 56.400 0.032 0.000 0.793 192 E CB 2.095 31.754 29.700 -0.069 0.000 1.225 192 E HN 1.263 nan 8.360 nan 0.000 0.420 193 A N 2.572 125.455 122.820 0.105 0.000 2.449 193 A HA 0.812 5.129 4.320 -0.004 0.000 0.302 193 A C -1.025 176.649 177.584 0.150 0.000 1.048 193 A CA -0.516 51.611 52.037 0.150 0.000 0.708 193 A CB 2.296 21.262 19.000 -0.057 0.000 1.274 193 A HN 0.443 nan 8.150 nan 0.000 0.410 194 T N 1.635 116.345 114.554 0.260 0.000 2.912 194 T HA 0.745 5.092 4.350 -0.004 0.000 0.299 194 T C -1.123 173.804 174.700 0.378 0.000 1.052 194 T CA -0.193 61.987 62.100 0.134 0.000 0.996 194 T CB 0.951 69.872 68.868 0.088 0.000 1.070 194 T HN 1.136 nan 8.240 nan 0.000 0.465 195 F N -0.723 119.287 119.950 0.101 0.000 2.641 195 F HA 0.752 5.277 4.527 -0.004 0.000 0.308 195 F C -0.387 175.501 175.800 0.146 0.000 1.105 195 F CA -1.144 56.976 58.000 0.200 0.000 0.964 195 F CB 0.950 40.032 39.000 0.136 0.000 1.294 195 F HN 0.538 nan 8.300 nan 0.000 0.442 196 T N 0.867 115.618 114.554 0.328 0.000 2.859 196 T HA 0.831 5.178 4.350 -0.004 0.000 0.281 196 T C -0.959 173.910 174.700 0.281 0.000 1.005 196 T CA -0.543 61.630 62.100 0.123 0.000 1.025 196 T CB 1.629 70.519 68.868 0.037 0.000 0.977 196 T HN 0.913 nan 8.240 nan 0.000 0.458 197 F N 0.392 120.415 119.950 0.121 0.000 2.629 197 F HA 0.813 5.337 4.527 -0.004 0.000 0.316 197 F C -1.728 174.161 175.800 0.149 0.000 1.081 197 F CA -2.002 56.098 58.000 0.167 0.000 0.954 197 F CB 1.683 40.817 39.000 0.223 0.000 1.337 197 F HN 0.666 nan 8.300 nan 0.000 0.474 198 L N 3.473 124.837 121.223 0.235 0.000 2.446 198 L HA 0.578 4.916 4.340 -0.004 0.000 0.268 198 L C -1.554 175.478 176.870 0.270 0.000 0.975 198 L CA -0.574 54.370 54.840 0.172 0.000 0.848 198 L CB 1.503 43.625 42.059 0.105 0.000 1.225 198 L HN 0.706 nan 8.230 nan 0.000 0.410 199 I N 4.964 125.732 120.570 0.331 0.000 2.336 199 I HA 0.395 4.562 4.170 -0.004 0.000 0.292 199 I C -0.296 175.911 176.117 0.149 0.000 0.991 199 I CA -0.422 61.035 61.300 0.261 0.000 1.227 199 I CB 1.680 39.867 38.000 0.311 0.000 1.366 199 I HN 0.460 nan 8.210 nan 0.000 0.466 200 K N 4.609 125.069 120.400 0.100 0.000 2.507 200 K HA 0.604 4.921 4.320 -0.004 0.000 0.251 200 K C -1.426 175.196 176.600 0.036 0.000 0.943 200 K CA -0.311 56.008 56.287 0.054 0.000 0.794 200 K CB 2.029 34.560 32.500 0.051 0.000 1.188 200 K HN 0.610 nan 8.250 nan 0.000 0.428 201 S N 3.516 119.220 115.700 0.006 0.000 2.541 201 S HA 0.499 4.967 4.470 -0.004 0.000 0.271 201 S C -2.235 172.345 174.600 -0.033 0.000 1.133 201 S CA -1.407 56.791 58.200 -0.003 0.000 0.876 201 S CB 1.542 64.734 63.200 -0.014 0.000 1.105 201 S HN 0.574 nan 8.310 nan 0.000 0.470 202 P HA 0.072 nan 4.420 nan 0.000 0.219 202 P C -0.486 176.769 177.300 -0.075 0.000 1.154 202 P CA 0.603 63.681 63.100 -0.037 0.000 0.826 202 P CB -0.290 31.403 31.700 -0.011 0.000 0.795 203 D N 0.486 120.822 120.400 -0.107 0.000 2.389 203 D HA 0.057 4.694 4.640 -0.004 0.000 0.247 203 D C 0.600 176.778 176.300 -0.203 0.000 1.128 203 D CA -0.167 53.724 54.000 -0.182 0.000 0.884 203 D CB 1.177 41.764 40.800 -0.355 0.000 1.194 203 D HN -0.023 nan 8.370 nan 0.000 0.441 204 S N 0.443 116.006 115.700 -0.229 0.000 2.562 204 S HA -0.065 4.402 4.470 -0.004 0.000 0.221 204 S C 0.138 174.404 174.600 -0.557 0.000 0.975 204 S CA 0.230 58.224 58.200 -0.344 0.000 0.918 204 S CB -0.219 62.774 63.200 -0.344 0.000 0.772 204 S HN 0.451 nan 8.310 nan 0.000 0.531 205 H N 0.978 119.940 119.070 -0.180 0.000 2.348 205 H HA 0.324 4.878 4.556 -0.004 0.000 0.232 205 H C -2.852 172.343 175.328 -0.222 0.000 1.419 205 H CA -1.644 54.304 56.048 -0.167 0.000 1.416 205 H CB 0.475 30.157 29.762 -0.134 0.000 1.510 205 H HN 0.169 nan 8.280 nan 0.000 0.507 206 P HA 0.273 nan 4.420 nan 0.000 0.284 206 P C -0.529 176.766 177.300 -0.009 0.000 1.253 206 P CA -0.648 62.403 63.100 -0.082 0.000 0.800 206 P CB 1.360 33.038 31.700 -0.037 0.000 0.961 207 A N 2.056 124.956 122.820 0.133 0.000 2.320 207 A HA 0.580 4.898 4.320 -0.004 0.000 0.287 207 A C -0.239 177.059 177.584 -0.477 0.000 1.181 207 A CA 0.210 52.154 52.037 -0.155 0.000 0.831 207 A CB -0.401 18.651 19.000 0.086 0.000 1.102 207 A HN 0.577 nan 8.150 nan 0.000 0.513 208 D N 0.213 120.124 120.400 -0.815 0.000 2.639 208 D HA 0.652 5.290 4.640 -0.004 0.000 0.271 208 D C -0.569 175.526 176.300 -0.341 0.000 1.254 208 D CA 0.554 54.244 54.000 -0.517 0.000 0.810 208 D CB 1.737 42.464 40.800 -0.122 0.000 1.351 208 D HN 0.845 nan 8.370 nan 0.000 0.427 209 G N 0.680 109.513 108.800 0.055 0.000 2.760 209 G HA2 0.598 4.556 3.960 -0.004 0.000 0.296 209 G HA3 0.598 4.556 3.960 -0.004 0.000 0.296 209 G C -1.330 173.626 174.900 0.093 0.000 1.427 209 G CA -0.463 44.747 45.100 0.184 0.000 1.109 209 G HN 0.449 nan 8.290 nan 0.000 0.553 210 I N 0.838 121.421 120.570 0.022 0.000 2.689 210 I HA 0.806 4.973 4.170 -0.004 0.000 0.299 210 I C 0.040 176.126 176.117 -0.051 0.000 1.059 210 I CA -1.126 60.142 61.300 -0.053 0.000 1.055 210 I CB 2.458 40.381 38.000 -0.129 0.000 1.243 210 I HN 0.701 nan 8.210 nan 0.000 0.425 211 A N 4.339 127.121 122.820 -0.064 0.000 2.517 211 A HA 0.636 4.953 4.320 -0.004 0.000 0.297 211 A C -1.429 176.175 177.584 0.033 0.000 1.050 211 A CA -0.417 51.631 52.037 0.019 0.000 0.694 211 A CB 1.367 20.381 19.000 0.023 0.000 1.277 211 A HN 0.587 nan 8.150 nan 0.000 0.400 212 F N 3.149 123.087 119.950 -0.020 0.000 2.385 212 F HA 0.803 5.328 4.527 -0.004 0.000 0.336 212 F C -0.646 175.242 175.800 0.146 0.000 1.100 212 F CA -0.921 57.034 58.000 -0.076 0.000 1.116 212 F CB 0.700 39.752 39.000 0.087 0.000 1.166 212 F HN 0.675 nan 8.300 nan 0.000 0.511 213 F N 4.103 123.450 119.950 -1.005 0.000 2.685 213 F HA 0.803 5.328 4.527 -0.004 0.000 0.315 213 F C -2.092 173.231 175.800 -0.795 0.000 1.126 213 F CA -1.759 55.828 58.000 -0.688 0.000 0.950 213 F CB 1.202 39.976 39.000 -0.375 0.000 1.360 213 F HN 0.332 nan 8.300 nan 0.000 0.469 214 I N 2.154 122.559 120.570 -0.275 0.000 2.569 214 I HA 0.622 4.790 4.170 -0.004 0.000 0.290 214 I C -0.861 175.262 176.117 0.011 0.000 1.088 214 I CA -0.531 60.606 61.300 -0.272 0.000 1.047 214 I CB 2.240 40.127 38.000 -0.187 0.000 1.237 214 I HN 0.950 nan 8.210 nan 0.000 0.421 215 S N 3.884 119.594 115.700 0.017 0.000 2.705 215 S HA 0.519 4.986 4.470 -0.004 0.000 0.280 215 S C -1.091 173.545 174.600 0.059 0.000 1.174 215 S CA -1.097 57.160 58.200 0.095 0.000 0.823 215 S CB 1.580 64.900 63.200 0.200 0.000 1.162 215 S HN 0.630 nan 8.310 nan 0.000 0.487 216 N N 1.033 119.770 118.700 0.062 0.000 2.453 216 N HA 0.094 4.832 4.740 -0.004 0.000 0.253 216 N C 1.719 177.248 175.510 0.032 0.000 1.252 216 N CA -0.106 52.976 53.050 0.054 0.000 0.917 216 N CB 0.150 38.664 38.487 0.046 0.000 1.117 216 N HN 0.922 nan 8.380 nan 0.000 0.442 217 I N -2.141 118.444 120.570 0.025 0.000 2.423 217 I HA -0.217 3.951 4.170 -0.004 0.000 0.254 217 I C 0.478 176.572 176.117 -0.039 0.000 1.151 217 I CA 1.588 62.882 61.300 -0.011 0.000 1.421 217 I CB -0.426 37.559 38.000 -0.025 0.000 1.079 217 I HN 0.411 nan 8.210 nan 0.000 0.431 218 D N 1.278 121.660 120.400 -0.029 0.000 2.358 218 D HA 0.046 4.683 4.640 -0.004 0.000 0.224 218 D C 0.827 177.111 176.300 -0.026 0.000 1.123 218 D CA -0.136 53.840 54.000 -0.040 0.000 0.833 218 D CB -0.160 40.615 40.800 -0.041 0.000 0.946 218 D HN 0.271 nan 8.370 nan 0.000 0.505 219 S N 0.463 116.159 115.700 -0.005 0.000 2.558 219 S HA 0.291 4.758 4.470 -0.004 0.000 0.288 219 S C 0.124 174.715 174.600 -0.016 0.000 1.318 219 S CA -0.250 57.949 58.200 -0.003 0.000 1.056 219 S CB 0.238 63.467 63.200 0.048 0.000 0.853 219 S HN 0.409 nan 8.310 nan 0.000 0.505 220 S N 4.060 119.731 115.700 -0.047 0.000 2.618 220 S HA 0.534 5.001 4.470 -0.004 0.000 0.277 220 S C -0.464 174.078 174.600 -0.096 0.000 1.138 220 S CA -1.066 57.100 58.200 -0.058 0.000 0.844 220 S CB 0.545 63.716 63.200 -0.049 0.000 1.127 220 S HN 0.717 nan 8.310 nan 0.000 0.474 221 I N 3.126 123.635 120.570 -0.102 0.000 2.845 221 I HA 0.105 4.272 4.170 -0.004 0.000 0.290 221 I C -1.840 174.211 176.117 -0.110 0.000 1.202 221 I CA -0.867 60.355 61.300 -0.131 0.000 1.406 221 I CB -0.209 37.726 38.000 -0.109 0.000 1.383 221 I HN 0.447 nan 8.210 nan 0.000 0.549 222 P HA 0.114 nan 4.420 nan 0.000 0.278 222 P C -0.533 176.725 177.300 -0.070 0.000 1.238 222 P CA -0.449 62.598 63.100 -0.089 0.000 0.794 222 P CB 0.730 32.374 31.700 -0.093 0.000 0.955 223 S N 1.260 116.929 115.700 -0.052 0.000 2.575 223 S HA 0.248 4.716 4.470 -0.004 0.000 0.295 223 S C 1.571 176.146 174.600 -0.042 0.000 1.267 223 S CA 1.004 59.178 58.200 -0.043 0.000 1.074 223 S CB -0.794 62.386 63.200 -0.033 0.000 0.829 223 S HN 0.943 nan 8.310 nan 0.000 0.497 224 G N 2.519 111.293 108.800 -0.043 0.000 2.168 224 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.257 224 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.257 224 G C 0.459 175.329 174.900 -0.050 0.000 0.997 224 G CA 0.349 45.423 45.100 -0.043 0.000 0.708 224 G HN 1.253 nan 8.290 nan 0.000 0.520 225 S N 0.229 115.892 115.700 -0.062 0.000 2.815 225 S HA 0.466 4.933 4.470 -0.004 0.000 0.254 225 S C 0.997 175.546 174.600 -0.085 0.000 1.197 225 S CA 0.662 58.820 58.200 -0.070 0.000 1.216 225 S CB -0.236 62.906 63.200 -0.098 0.000 0.871 225 S HN 1.282 nan 8.310 nan 0.000 0.473 226 T N -2.142 112.365 114.554 -0.079 0.000 2.770 226 T HA 0.677 5.025 4.350 -0.004 0.000 0.281 226 T C 1.396 176.018 174.700 -0.129 0.000 0.981 226 T CA -0.073 61.979 62.100 -0.081 0.000 0.955 226 T CB 0.253 69.084 68.868 -0.061 0.000 1.060 226 T HN 1.089 nan 8.240 nan 0.000 0.531 227 G N 1.968 110.700 108.800 -0.115 0.000 2.685 227 G HA2 -0.437 3.521 3.960 -0.004 0.000 0.329 227 G HA3 -0.437 3.521 3.960 -0.004 0.000 0.329 227 G C 0.944 175.384 174.900 -0.766 0.000 1.271 227 G CA 1.127 46.060 45.100 -0.279 0.000 1.003 227 G HN 1.247 nan 8.290 nan 0.000 0.549 228 R N 0.770 120.665 120.500 -1.008 0.000 2.285 228 R HA 0.238 4.576 4.340 -0.004 0.000 0.213 228 R C 2.195 178.297 176.300 -0.330 0.000 1.068 228 R CA 1.532 57.080 56.100 -0.921 0.000 1.004 228 R CB -0.354 29.623 30.300 -0.538 0.000 0.873 228 R HN 0.472 nan 8.270 nan 0.000 0.467 229 L N 1.345 122.444 121.223 -0.207 0.000 2.612 229 L HA 0.196 4.533 4.340 -0.004 0.000 0.230 229 L C 0.449 177.325 176.870 0.010 0.000 1.140 229 L CA -0.077 54.758 54.840 -0.007 0.000 0.896 229 L CB -0.226 41.832 42.059 -0.001 0.000 1.065 229 L HN 0.206 nan 8.230 nan 0.000 0.447 230 L N 0.564 121.749 121.223 -0.064 0.000 3.991 230 L HA -0.332 4.005 4.340 -0.004 0.000 0.437 230 L C 1.294 178.066 176.870 -0.163 0.000 1.138 230 L CA 0.489 55.294 54.840 -0.059 0.000 0.964 230 L CB -2.439 39.614 42.059 -0.010 0.000 1.867 230 L HN 0.580 nan 8.230 nan 0.000 1.028 231 G N -1.319 107.379 108.800 -0.171 0.000 2.168 231 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.263 231 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.263 231 G C 0.678 175.349 174.900 -0.381 0.000 0.977 231 G CA 0.668 45.632 45.100 -0.227 0.000 0.659 231 G HN 0.455 nan 8.290 nan 0.000 0.533 232 L N -2.199 118.733 121.223 -0.485 0.000 2.467 232 L HA 0.474 4.811 4.340 -0.004 0.000 0.213 232 L C 0.803 177.115 176.870 -0.930 0.000 1.053 232 L CA 0.125 54.441 54.840 -0.873 0.000 0.847 232 L CB 0.132 41.424 42.059 -1.278 0.000 1.075 232 L HN 0.120 nan 8.230 nan 0.000 0.479 233 F N 0.143 120.001 119.950 -0.153 0.000 2.492 233 F HA 0.392 4.916 4.527 -0.005 0.000 0.327 233 F C -1.599 174.143 175.800 -0.097 0.000 1.079 233 F CA -2.263 55.671 58.000 -0.110 0.000 0.967 233 F CB 0.432 39.376 39.000 -0.092 0.000 1.169 233 F HN -0.281 nan 8.300 nan 0.000 0.472 234 P HA 0.027 nan 4.420 nan 0.000 0.231 234 P C -0.804 176.513 177.300 0.028 0.000 1.168 234 P CA 0.962 64.084 63.100 0.036 0.000 0.779 234 P CB 0.251 31.964 31.700 0.021 0.000 0.844 235 D N -2.163 118.265 120.400 0.048 0.000 2.639 235 D HA 0.369 5.007 4.640 -0.004 0.000 0.271 235 D C -0.588 175.695 176.300 -0.029 0.000 1.254 235 D CA -1.060 52.941 54.000 0.001 0.000 0.810 235 D CB 0.003 40.797 40.800 -0.010 0.000 1.351 235 D HN -0.163 nan 8.370 nan 0.000 0.427 236 A N 0.284 123.071 122.820 -0.056 0.000 2.503 236 A HA 0.185 4.502 4.320 -0.004 0.000 0.263 236 A C 0.063 177.580 177.584 -0.111 0.000 1.360 236 A CA -0.368 51.612 52.037 -0.095 0.000 0.969 236 A CB -1.429 17.524 19.000 -0.079 0.000 1.000 236 A HN 0.443 nan 8.150 nan 0.000 0.530 237 N N 0.000 118.638 118.700 -0.104 0.000 1.763 237 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 237 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667