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 1ona_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKXXXX XXTNALHFMF 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 1.353 121.747 120.400 -0.010 0.000 2.354 2 D HA 0.529 5.166 4.640 -0.005 0.000 0.247 2 D C -0.540 175.772 176.300 0.020 0.000 1.138 2 D CA 0.538 54.529 54.000 -0.014 0.000 0.958 2 D CB 0.896 41.653 40.800 -0.071 0.000 1.144 2 D HN 0.354 nan 8.370 nan 0.000 0.458 3 T N 1.527 116.104 114.554 0.037 0.000 2.756 3 T HA 0.442 4.789 4.350 -0.005 0.000 0.290 3 T C 0.026 174.768 174.700 0.070 0.000 0.985 3 T CA -0.598 61.547 62.100 0.075 0.000 0.955 3 T CB 0.585 69.508 68.868 0.093 0.000 0.930 3 T HN 0.111 nan 8.240 nan 0.000 0.451 4 I N 3.630 124.261 120.570 0.101 0.000 2.465 4 I HA 0.482 4.648 4.170 -0.005 0.000 0.291 4 I C -0.494 175.730 176.117 0.179 0.000 1.014 4 I CA -0.952 60.397 61.300 0.082 0.000 1.093 4 I CB 1.971 39.895 38.000 -0.126 0.000 1.267 4 I HN 0.321 nan 8.210 nan 0.000 0.431 5 V N 5.269 125.274 119.914 0.151 0.000 2.483 5 V HA 0.849 4.966 4.120 -0.005 0.000 0.297 5 V C -0.022 176.179 176.094 0.179 0.000 1.027 5 V CA -0.356 62.048 62.300 0.175 0.000 0.855 5 V CB 1.702 33.615 31.823 0.150 0.000 0.995 5 V HN 0.933 nan 8.190 nan 0.000 0.424 6 A N 4.359 127.312 122.820 0.222 0.000 2.594 6 A HA 0.926 5.242 4.320 -0.005 0.000 0.291 6 A C -1.499 176.239 177.584 0.255 0.000 1.105 6 A CA -0.604 51.569 52.037 0.227 0.000 0.694 6 A CB 2.285 21.395 19.000 0.184 0.000 1.291 6 A HN 0.583 nan 8.150 nan 0.000 0.410 7 V N 2.209 122.298 119.914 0.292 0.000 2.350 7 V HA 0.389 4.506 4.120 -0.005 0.000 0.285 7 V C -0.194 176.003 176.094 0.171 0.000 1.014 7 V CA -0.336 62.111 62.300 0.244 0.000 0.831 7 V CB 1.069 33.077 31.823 0.308 0.000 1.000 7 V HN 0.988 nan 8.190 nan 0.000 0.433 8 E N 5.344 125.602 120.200 0.098 0.000 2.214 8 E HA 0.690 5.036 4.350 -0.005 0.000 0.274 8 E C -1.403 175.143 176.600 -0.090 0.000 0.977 8 E CA -0.984 55.434 56.400 0.029 0.000 0.827 8 E CB 1.966 31.699 29.700 0.055 0.000 1.130 8 E HN 0.346 nan 8.360 nan 0.000 0.394 9 L N 2.791 123.917 121.223 -0.161 0.000 2.387 9 L HA 0.226 4.563 4.340 -0.005 0.000 0.259 9 L C -0.740 176.123 176.870 -0.011 0.000 1.050 9 L CA -0.350 54.265 54.840 -0.375 0.000 0.922 9 L CB 0.888 42.544 42.059 -0.671 0.000 1.280 9 L HN 0.611 nan 8.230 nan 0.000 0.449 10 D N 0.866 121.246 120.400 -0.034 0.000 2.393 10 D HA 0.083 4.720 4.640 -0.005 0.000 0.232 10 D C 1.361 177.760 176.300 0.165 0.000 1.192 10 D CA 0.128 54.103 54.000 -0.041 0.000 0.882 10 D CB 1.198 41.709 40.800 -0.481 0.000 1.038 10 D HN 0.594 nan 8.370 nan 0.000 0.499 11 T N 1.167 115.894 114.554 0.288 0.000 3.023 11 T HA -0.090 4.257 4.350 -0.005 0.000 0.266 11 T C 0.727 175.591 174.700 0.275 0.000 1.093 11 T CA 0.469 62.721 62.100 0.254 0.000 1.129 11 T CB -0.106 68.895 68.868 0.222 0.000 0.899 11 T HN 0.348 nan 8.240 nan 0.000 0.491 12 Y N 3.468 123.852 120.300 0.139 0.000 2.326 12 Y HA 0.462 5.009 4.550 -0.005 0.000 0.331 12 Y C -2.831 173.150 175.900 0.135 0.000 0.962 12 Y CA -3.156 55.024 58.100 0.133 0.000 1.167 12 Y CB 1.971 40.489 38.460 0.097 0.000 1.148 12 Y HN -0.052 nan 8.280 nan 0.000 0.463 13 P HA 0.158 nan 4.420 nan 0.000 0.276 13 P C -1.382 175.760 177.300 -0.263 0.000 1.253 13 P CA -0.102 62.911 63.100 -0.145 0.000 0.766 13 P CB 0.750 32.350 31.700 -0.167 0.000 0.845 14 N N 1.629 120.308 118.700 -0.034 0.000 3.044 14 N HA 0.132 4.869 4.740 -0.005 0.000 0.254 14 N C 0.927 176.415 175.510 -0.037 0.000 1.253 14 N CA -0.319 52.738 53.050 0.011 0.000 0.944 14 N CB 0.191 38.743 38.487 0.108 0.000 1.217 14 N HN 0.225 nan 8.380 nan 0.000 0.498 15 T N -1.080 113.423 114.554 -0.085 0.000 2.897 15 T HA -0.195 4.151 4.350 -0.005 0.000 0.271 15 T C 1.329 175.995 174.700 -0.058 0.000 1.084 15 T CA 1.376 63.420 62.100 -0.093 0.000 1.123 15 T CB -0.155 68.653 68.868 -0.100 0.000 0.865 15 T HN 0.550 nan 8.240 nan 0.000 0.496 16 D N 2.225 122.607 120.400 -0.030 0.000 2.224 16 D HA -0.071 4.565 4.640 -0.005 0.000 0.205 16 D C 1.547 177.836 176.300 -0.018 0.000 0.965 16 D CA 0.466 54.455 54.000 -0.017 0.000 0.852 16 D CB -0.610 40.191 40.800 0.001 0.000 0.947 16 D HN 0.663 nan 8.370 nan 0.000 0.494 17 I N -4.418 116.143 120.570 -0.016 0.000 3.856 17 I HA 0.626 4.793 4.170 -0.005 0.000 0.333 17 I C 1.007 177.099 176.117 -0.041 0.000 1.525 17 I CA -0.267 61.020 61.300 -0.022 0.000 1.173 17 I CB 0.384 38.380 38.000 -0.006 0.000 1.175 17 I HN 0.027 nan 8.210 nan 0.000 0.424 18 G N 0.593 109.359 108.800 -0.056 0.000 2.132 18 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.234 18 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.234 18 G C -0.393 174.436 174.900 -0.118 0.000 0.989 18 G CA 0.014 45.066 45.100 -0.080 0.000 0.676 18 G HN 0.506 nan 8.290 nan 0.000 0.522 19 D N 1.253 121.577 120.400 -0.126 0.000 2.264 19 D HA 0.508 5.145 4.640 -0.005 0.000 0.249 19 D C -1.263 174.823 176.300 -0.356 0.000 1.070 19 D CA -1.247 52.616 54.000 -0.228 0.000 0.912 19 D CB 1.540 42.291 40.800 -0.081 0.000 1.193 19 D HN 0.179 nan 8.370 nan 0.000 0.427 20 P HA 0.072 nan 4.420 nan 0.000 0.274 20 P C -0.274 176.610 177.300 -0.693 0.000 1.260 20 P CA -0.395 62.286 63.100 -0.697 0.000 0.793 20 P CB 0.493 31.579 31.700 -1.023 0.000 1.048 21 S N -0.728 114.569 115.700 -0.670 0.000 2.859 21 S HA 0.178 4.645 4.470 -0.005 0.000 0.245 21 S C -0.105 174.378 174.600 -0.196 0.000 1.008 21 S CA -0.062 57.934 58.200 -0.339 0.000 1.089 21 S CB -1.502 61.621 63.200 -0.128 0.000 0.798 21 S HN 0.494 nan 8.310 nan 0.000 0.477 22 Y N -3.702 116.618 120.300 0.033 0.000 2.677 22 Y HA 0.607 5.154 4.550 -0.005 0.000 0.334 22 Y C -3.677 172.365 175.900 0.238 0.000 1.196 22 Y CA -3.607 54.544 58.100 0.086 0.000 1.059 22 Y CB -0.286 38.213 38.460 0.066 0.000 1.315 22 Y HN -0.237 nan 8.280 nan 0.000 0.455 23 P HA 0.162 nan 4.420 nan 0.000 0.266 23 P C -0.796 176.906 177.300 0.671 0.000 1.195 23 P CA 0.878 64.226 63.100 0.413 0.000 0.768 23 P CB 0.220 32.004 31.700 0.140 0.000 0.838 24 H N 1.412 120.795 119.070 0.522 0.000 2.990 24 H HA 0.568 5.121 4.556 -0.005 0.000 0.336 24 H C -0.739 174.811 175.328 0.369 0.000 1.306 24 H CA -1.157 55.189 56.048 0.496 0.000 1.118 24 H CB 0.728 30.721 29.762 0.386 0.000 1.856 24 H HN 0.286 nan 8.280 nan 0.000 0.538 25 I N -0.799 119.923 120.570 0.253 0.000 2.562 25 I HA 0.900 5.067 4.170 -0.005 0.000 0.301 25 I C -0.174 176.027 176.117 0.141 0.000 1.003 25 I CA -0.825 60.475 61.300 0.001 0.000 1.127 25 I CB 2.131 40.027 38.000 -0.172 0.000 1.304 25 I HN 0.800 nan 8.210 nan 0.000 0.446 26 G N 4.737 113.597 108.800 0.099 0.000 2.682 26 G HA2 0.658 4.615 3.960 -0.005 0.000 0.290 26 G HA3 0.658 4.615 3.960 -0.005 0.000 0.290 26 G C -1.574 173.386 174.900 0.100 0.000 1.425 26 G CA -0.826 44.355 45.100 0.136 0.000 0.807 26 G HN 0.632 nan 8.290 nan 0.000 0.482 27 I N 1.482 122.091 120.570 0.065 0.000 2.382 27 I HA 0.268 4.434 4.170 -0.005 0.000 0.285 27 I C -1.196 174.909 176.117 -0.020 0.000 1.007 27 I CA -0.759 60.577 61.300 0.059 0.000 1.142 27 I CB 1.884 39.930 38.000 0.077 0.000 1.289 27 I HN 0.212 nan 8.210 nan 0.000 0.453 28 D N 7.840 128.278 120.400 0.064 0.000 2.280 28 D HA 0.408 5.045 4.640 -0.005 0.000 0.236 28 D C -0.251 176.101 176.300 0.087 0.000 1.082 28 D CA -0.181 53.846 54.000 0.046 0.000 0.834 28 D CB 2.323 43.229 40.800 0.176 0.000 1.100 28 D HN 0.175 nan 8.370 nan 0.000 0.486 29 I N 2.394 122.967 120.570 0.005 0.000 2.428 29 I HA 0.110 4.277 4.170 -0.005 0.000 0.279 29 I C 0.540 176.690 176.117 0.056 0.000 1.040 29 I CA -0.576 60.766 61.300 0.070 0.000 1.171 29 I CB 0.607 38.650 38.000 0.072 0.000 1.312 29 I HN 0.423 nan 8.210 nan 0.000 0.470 30 K N 1.923 122.418 120.400 0.158 0.000 3.069 30 K HA -0.198 4.119 4.320 -0.005 0.000 0.267 30 K C 0.119 176.695 176.600 -0.040 0.000 1.082 30 K CA 0.788 57.181 56.287 0.176 0.000 0.782 30 K CB -0.956 31.612 32.500 0.113 0.000 1.230 30 K HN 0.600 nan 8.250 nan 0.000 0.488 31 S N -0.788 114.682 115.700 -0.383 0.000 2.560 31 S HA 0.254 4.720 4.470 -0.005 0.000 0.283 31 S C 0.151 174.042 174.600 -1.182 0.000 1.141 31 S CA -0.390 57.348 58.200 -0.770 0.000 0.902 31 S CB 2.120 65.111 63.200 -0.349 0.000 1.104 31 S HN 0.151 nan 8.310 nan 0.000 0.454 32 V N 4.660 123.724 119.914 -1.418 0.000 2.970 32 V HA 0.216 4.332 4.120 -0.005 0.000 0.260 32 V C 0.902 176.824 176.094 -0.288 0.000 1.100 32 V CA 1.253 63.096 62.300 -0.762 0.000 1.122 32 V CB -0.507 31.127 31.823 -0.315 0.000 0.721 32 V HN 0.713 nan 8.190 nan 0.000 0.483 33 R N 1.542 121.870 120.500 -0.287 0.000 2.308 33 R HA 0.274 4.611 4.340 -0.005 0.000 0.325 33 R C 0.441 176.655 176.300 -0.145 0.000 1.161 33 R CA -0.063 55.944 56.100 -0.156 0.000 1.022 33 R CB 0.434 30.650 30.300 -0.140 0.000 1.091 33 R HN 0.342 nan 8.270 nan 0.000 0.497 34 S N 3.012 118.663 115.700 -0.083 0.000 2.642 34 S HA -0.070 4.396 4.470 -0.005 0.000 0.308 34 S C 1.238 175.751 174.600 -0.146 0.000 1.255 34 S CA 0.071 58.226 58.200 -0.076 0.000 1.057 34 S CB 0.481 63.694 63.200 0.022 0.000 0.785 34 S HN 0.444 nan 8.310 nan 0.000 0.500 35 K N 1.619 121.854 120.400 -0.274 0.000 2.211 35 K HA 0.067 4.384 4.320 -0.005 0.000 0.203 35 K C 0.531 176.942 176.600 -0.315 0.000 1.050 35 K CA 1.007 57.024 56.287 -0.450 0.000 0.945 35 K CB -0.065 31.761 32.500 -1.123 0.000 0.732 35 K HN 0.522 nan 8.250 nan 0.000 0.451 36 K N 0.177 120.463 120.400 -0.190 0.000 2.561 36 K HA 0.150 4.466 4.320 -0.005 0.000 0.254 36 K C -1.133 175.499 176.600 0.054 0.000 0.942 36 K CA -0.282 56.005 56.287 0.002 0.000 0.818 36 K CB 1.564 34.137 32.500 0.121 0.000 1.306 36 K HN 0.024 nan 8.250 nan 0.000 0.435 37 T N -0.154 114.456 114.554 0.094 0.000 2.858 37 T HA 0.959 5.306 4.350 -0.005 0.000 0.285 37 T C -0.950 173.862 174.700 0.186 0.000 1.052 37 T CA -0.710 61.487 62.100 0.162 0.000 1.009 37 T CB 1.789 70.746 68.868 0.149 0.000 1.241 37 T HN 0.718 nan 8.240 nan 0.000 0.542 38 A N 0.653 123.627 122.820 0.257 0.000 2.566 38 A HA 0.680 4.997 4.320 -0.005 0.000 0.297 38 A C -0.638 177.143 177.584 0.329 0.000 1.059 38 A CA -0.997 51.179 52.037 0.233 0.000 0.691 38 A CB 1.393 20.491 19.000 0.165 0.000 1.282 38 A HN 1.070 nan 8.150 nan 0.000 0.401 39 K N 0.596 121.121 120.400 0.208 0.000 2.382 39 K HA 0.269 4.585 4.320 -0.005 0.000 0.275 39 K C -1.131 175.641 176.600 0.286 0.000 1.009 39 K CA 0.116 56.461 56.287 0.098 0.000 0.970 39 K CB 0.507 32.762 32.500 -0.407 0.000 0.934 39 K HN 0.681 nan 8.250 nan 0.000 0.479 40 W N 4.227 125.598 121.300 0.119 0.000 2.830 40 W HA 0.318 4.975 4.660 -0.005 0.000 0.335 40 W C -1.547 175.047 176.519 0.125 0.000 1.043 40 W CA -1.061 56.365 57.345 0.135 0.000 1.239 40 W CB 0.591 30.152 29.460 0.168 0.000 1.378 40 W HN 0.573 nan 8.180 nan 0.000 0.456 41 N N 6.162 124.851 118.700 -0.019 0.000 2.719 41 N HA 0.097 4.834 4.740 -0.005 0.000 0.243 41 N C 0.403 175.623 175.510 -0.483 0.000 1.104 41 N CA -0.330 52.595 53.050 -0.209 0.000 0.981 41 N CB 0.478 38.920 38.487 -0.075 0.000 1.290 41 N HN 0.243 nan 8.380 nan 0.000 0.513 42 M N 1.674 120.749 119.600 -0.876 0.000 2.248 42 M HA -0.001 4.475 4.480 -0.005 0.000 0.345 42 M C -0.412 175.551 176.300 -0.561 0.000 1.243 42 M CA 0.675 55.410 55.300 -0.941 0.000 1.090 42 M CB 0.310 32.252 32.600 -1.097 0.000 1.683 42 M HN 0.464 nan 8.290 nan 0.000 0.450 43 Q N 3.695 123.061 119.800 -0.722 0.000 2.462 43 Q HA 0.211 4.548 4.340 -0.005 0.000 0.247 43 Q C -0.637 175.186 176.000 -0.295 0.000 1.044 43 Q CA -0.530 54.855 55.803 -0.696 0.000 0.803 43 Q CB 0.638 28.659 28.738 -1.194 0.000 1.190 43 Q HN 0.574 nan 8.270 nan 0.000 0.507 44 N N 1.167 119.770 118.700 -0.161 0.000 2.359 44 N HA -0.019 4.717 4.740 -0.005 0.000 0.261 44 N C 0.967 176.468 175.510 -0.014 0.000 1.267 44 N CA 2.026 55.053 53.050 -0.038 0.000 0.864 44 N CB 0.482 38.943 38.487 -0.042 0.000 1.063 44 N HN 0.815 nan 8.380 nan 0.000 0.474 45 G N 2.215 111.048 108.800 0.056 0.000 2.217 45 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.246 45 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.246 45 G C -0.257 174.689 174.900 0.077 0.000 0.990 45 G CA 0.253 45.388 45.100 0.058 0.000 0.627 45 G HN 0.626 nan 8.290 nan 0.000 0.522 46 K N 0.574 121.036 120.400 0.102 0.000 2.123 46 K HA 0.685 5.002 4.320 -0.005 0.000 0.259 46 K C 0.237 176.990 176.600 0.256 0.000 0.960 46 K CA -0.851 55.530 56.287 0.158 0.000 0.872 46 K CB 2.149 34.718 32.500 0.114 0.000 1.079 46 K HN 0.131 nan 8.250 nan 0.000 0.440 47 V N 2.075 122.059 119.914 0.116 0.000 2.455 47 V HA 0.290 4.407 4.120 -0.005 0.000 0.273 47 V C 0.937 176.834 176.094 -0.328 0.000 1.045 47 V CA -0.169 62.080 62.300 -0.085 0.000 0.976 47 V CB 0.851 32.640 31.823 -0.057 0.000 0.993 47 V HN 0.861 nan 8.190 nan 0.000 0.475 48 G N 3.615 111.792 108.800 -1.039 0.000 2.552 48 G HA2 0.691 4.648 3.960 -0.005 0.000 0.318 48 G HA3 0.691 4.648 3.960 -0.005 0.000 0.318 48 G C -0.641 173.572 174.900 -1.144 0.000 1.240 48 G CA -0.425 43.779 45.100 -1.494 0.000 1.002 48 G HN 0.588 nan 8.290 nan 0.000 0.493 49 T N -0.414 113.744 114.554 -0.659 0.000 2.952 49 T HA 0.650 4.997 4.350 -0.005 0.000 0.305 49 T C -0.576 173.887 174.700 -0.395 0.000 1.064 49 T CA -0.087 61.752 62.100 -0.436 0.000 1.008 49 T CB 1.707 70.354 68.868 -0.369 0.000 1.078 49 T HN 0.995 nan 8.240 nan 0.000 0.459 50 A N 2.880 125.326 122.820 -0.624 0.000 2.356 50 A HA 0.766 5.083 4.320 -0.005 0.000 0.310 50 A C -1.085 176.103 177.584 -0.660 0.000 1.075 50 A CA -0.737 50.902 52.037 -0.664 0.000 0.746 50 A CB 0.905 19.313 19.000 -0.986 0.000 1.221 50 A HN 0.877 nan 8.150 nan 0.000 0.443 51 H N 1.897 120.847 119.070 -0.199 0.000 2.547 51 H HA 0.557 5.110 4.556 -0.005 0.000 0.342 51 H C -1.280 173.999 175.328 -0.081 0.000 1.048 51 H CA -0.253 55.724 56.048 -0.118 0.000 1.204 51 H CB 1.614 31.327 29.762 -0.082 0.000 1.493 51 H HN 0.504 nan 8.280 nan 0.000 0.511 52 I N 4.490 125.088 120.570 0.047 0.000 2.569 52 I HA 0.380 4.547 4.170 -0.005 0.000 0.296 52 I C 0.090 176.237 176.117 0.051 0.000 1.028 52 I CA -0.594 60.743 61.300 0.061 0.000 1.082 52 I CB 2.030 40.059 38.000 0.047 0.000 1.264 52 I HN 0.446 nan 8.210 nan 0.000 0.429 53 I N 2.383 122.970 120.570 0.028 0.000 2.841 53 I HA 0.613 4.780 4.170 -0.005 0.000 0.298 53 I C -1.907 174.113 176.117 -0.161 0.000 1.304 53 I CA -0.951 60.288 61.300 -0.102 0.000 1.019 53 I CB 2.368 40.309 38.000 -0.099 0.000 1.282 53 I HN 0.599 nan 8.210 nan 0.000 0.432 54 Y N 4.330 124.269 120.300 -0.602 0.000 2.544 54 Y HA 0.641 5.188 4.550 -0.005 0.000 0.342 54 Y C -1.816 173.812 175.900 -0.454 0.000 1.062 54 Y CA -0.590 57.168 58.100 -0.569 0.000 1.023 54 Y CB 2.133 40.049 38.460 -0.907 0.000 1.308 54 Y HN 0.919 nan 8.280 nan 0.000 0.457 55 N N 0.271 118.381 118.700 -0.983 0.000 2.308 55 N HA 0.270 5.007 4.740 -0.005 0.000 0.283 55 N C -0.495 174.544 175.510 -0.784 0.000 1.105 55 N CA -0.232 52.433 53.050 -0.641 0.000 0.840 55 N CB 1.708 39.978 38.487 -0.361 0.000 1.633 55 N HN 0.460 nan 8.380 nan 0.000 0.476 56 S N 0.113 115.572 115.700 -0.402 0.000 2.474 56 S HA -0.100 4.367 4.470 -0.005 0.000 0.235 56 S C 1.295 175.770 174.600 -0.208 0.000 0.997 56 S CA 0.885 58.937 58.200 -0.246 0.000 0.949 56 S CB -0.542 62.624 63.200 -0.056 0.000 0.766 56 S HN 0.383 nan 8.310 nan 0.000 0.517 57 V N 2.437 122.224 119.914 -0.210 0.000 2.270 57 V HA -0.108 4.008 4.120 -0.005 0.000 0.245 57 V C 2.336 178.333 176.094 -0.162 0.000 1.043 57 V CA 2.065 64.273 62.300 -0.153 0.000 1.014 57 V CB -0.682 31.062 31.823 -0.132 0.000 0.645 57 V HN 0.442 nan 8.190 nan 0.000 0.447 58 D N -0.644 119.628 120.400 -0.213 0.000 2.213 58 D HA 0.012 4.649 4.640 -0.005 0.000 0.205 58 D C 1.036 177.220 176.300 -0.194 0.000 0.961 58 D CA 0.350 54.240 54.000 -0.183 0.000 0.853 58 D CB -0.114 40.576 40.800 -0.183 0.000 0.967 58 D HN 0.397 nan 8.370 nan 0.000 0.496 59 K N 0.008 120.208 120.400 -0.334 0.000 3.125 59 K HA -0.209 4.108 4.320 -0.005 0.000 0.268 59 K C 0.064 176.640 176.600 -0.041 0.000 1.078 59 K CA 0.270 56.411 56.287 -0.243 0.000 0.775 59 K CB -1.081 31.398 32.500 -0.035 0.000 1.253 59 K HN 0.126 nan 8.250 nan 0.000 0.486 60 R N 1.146 121.560 120.500 -0.143 0.000 2.534 60 R HA 0.394 4.731 4.340 -0.005 0.000 0.301 60 R C -1.226 175.164 176.300 0.149 0.000 0.961 60 R CA -0.882 55.230 56.100 0.020 0.000 0.871 60 R CB 0.986 31.257 30.300 -0.048 0.000 1.170 60 R HN 0.107 nan 8.270 nan 0.000 0.446 61 L N 2.982 124.381 121.223 0.293 0.000 2.265 61 L HA 0.458 4.795 4.340 -0.005 0.000 0.289 61 L C -1.160 175.835 176.870 0.210 0.000 1.033 61 L CA 0.359 55.394 54.840 0.325 0.000 0.814 61 L CB 1.651 43.933 42.059 0.371 0.000 1.203 61 L HN 0.527 nan 8.230 nan 0.000 0.423 62 S N 3.325 119.109 115.700 0.140 0.000 2.566 62 S HA 0.983 5.450 4.470 -0.005 0.000 0.298 62 S C -0.815 173.846 174.600 0.101 0.000 1.083 62 S CA -0.374 57.889 58.200 0.105 0.000 0.978 62 S CB 1.868 65.097 63.200 0.050 0.000 1.073 62 S HN 0.919 nan 8.310 nan 0.000 0.491 63 A N 1.266 124.137 122.820 0.086 0.000 2.549 63 A HA 0.829 5.146 4.320 -0.005 0.000 0.297 63 A C -1.641 175.963 177.584 0.035 0.000 1.061 63 A CA -0.661 51.414 52.037 0.063 0.000 0.690 63 A CB 1.371 20.410 19.000 0.066 0.000 1.287 63 A HN 0.654 nan 8.150 nan 0.000 0.402 64 V N 1.465 121.392 119.914 0.023 0.000 2.612 64 V HA 0.511 4.628 4.120 -0.005 0.000 0.301 64 V C -0.688 175.389 176.094 -0.029 0.000 1.059 64 V CA -0.590 61.726 62.300 0.027 0.000 0.886 64 V CB 1.487 33.362 31.823 0.087 0.000 1.007 64 V HN 0.751 nan 8.190 nan 0.000 0.426 65 V N 3.856 123.728 119.914 -0.071 0.000 2.459 65 V HA 0.869 4.986 4.120 -0.005 0.000 0.295 65 V C 0.078 176.186 176.094 0.023 0.000 1.029 65 V CA -0.239 61.988 62.300 -0.122 0.000 0.874 65 V CB 1.909 33.512 31.823 -0.367 0.000 0.985 65 V HN 1.072 nan 8.190 nan 0.000 0.438 66 S N 3.624 119.312 115.700 -0.019 0.000 2.541 66 S HA 0.792 5.259 4.470 -0.005 0.000 0.271 66 S C -1.565 172.977 174.600 -0.097 0.000 1.133 66 S CA -0.814 57.413 58.200 0.045 0.000 0.876 66 S CB 1.470 64.709 63.200 0.065 0.000 1.105 66 S HN 0.411 nan 8.310 nan 0.000 0.470 67 Y N 1.423 121.785 120.300 0.103 0.000 2.468 67 Y HA 0.605 5.152 4.550 -0.005 0.000 0.342 67 Y C -2.251 173.668 175.900 0.032 0.000 1.021 67 Y CA -2.169 55.960 58.100 0.047 0.000 1.079 67 Y CB 1.603 40.103 38.460 0.066 0.000 1.226 67 Y HN 0.509 nan 8.280 nan 0.000 0.460 68 P HA -0.009 nan 4.420 nan 0.000 0.265 68 P C -0.835 176.524 177.300 0.099 0.000 1.193 68 P CA 0.354 63.514 63.100 0.102 0.000 0.765 68 P CB 0.451 32.193 31.700 0.070 0.000 0.823 69 N N -1.066 117.678 118.700 0.073 0.000 2.776 69 N HA -0.129 4.608 4.740 -0.005 0.000 0.250 69 N C -0.296 175.252 175.510 0.063 0.000 1.112 69 N CA 0.834 53.917 53.050 0.056 0.000 0.733 69 N CB -1.482 37.029 38.487 0.039 0.000 1.097 69 N HN 0.724 nan 8.380 nan 0.000 0.558 70 A N -0.463 122.413 122.820 0.093 0.000 2.556 70 A HA 0.642 4.959 4.320 -0.005 0.000 0.294 70 A C -1.010 176.643 177.584 0.115 0.000 1.091 70 A CA -0.749 51.348 52.037 0.100 0.000 0.704 70 A CB 1.212 20.290 19.000 0.130 0.000 1.300 70 A HN 0.079 nan 8.150 nan 0.000 0.406 71 D N 1.210 121.671 120.400 0.103 0.000 2.361 71 D HA 0.434 5.071 4.640 -0.005 0.000 0.239 71 D C 0.756 177.148 176.300 0.154 0.000 1.200 71 D CA 0.795 54.857 54.000 0.103 0.000 0.915 71 D CB 0.720 41.568 40.800 0.080 0.000 1.170 71 D HN 0.606 nan 8.370 nan 0.000 0.444 72 S N -0.777 115.003 115.700 0.135 0.000 2.681 72 S HA 0.820 5.287 4.470 -0.005 0.000 0.299 72 S C -0.565 174.127 174.600 0.154 0.000 1.113 72 S CA -1.071 57.223 58.200 0.156 0.000 1.013 72 S CB 1.793 65.059 63.200 0.109 0.000 1.076 72 S HN 0.523 nan 8.310 nan 0.000 0.534 73 A N 1.054 123.975 122.820 0.168 0.000 2.324 73 A HA 0.800 5.117 4.320 -0.005 0.000 0.330 73 A C -0.221 177.408 177.584 0.076 0.000 1.165 73 A CA -0.696 51.429 52.037 0.147 0.000 0.813 73 A CB 1.007 20.139 19.000 0.220 0.000 1.197 73 A HN 0.806 nan 8.150 nan 0.000 0.484 74 T N 0.855 115.454 114.554 0.075 0.000 2.916 74 T HA 0.578 4.925 4.350 -0.005 0.000 0.298 74 T C -1.368 173.376 174.700 0.074 0.000 1.031 74 T CA -0.423 61.713 62.100 0.060 0.000 0.993 74 T CB 1.526 70.427 68.868 0.054 0.000 1.045 74 T HN 1.084 nan 8.240 nan 0.000 0.454 75 V N 2.290 122.250 119.914 0.077 0.000 2.808 75 V HA 0.809 4.926 4.120 -0.005 0.000 0.308 75 V C -1.298 174.867 176.094 0.118 0.000 1.099 75 V CA -0.254 62.108 62.300 0.103 0.000 0.920 75 V CB 2.297 34.186 31.823 0.111 0.000 1.014 75 V HN 0.975 nan 8.190 nan 0.000 0.425 76 S N 5.306 121.090 115.700 0.139 0.000 2.548 76 S HA 0.781 5.247 4.470 -0.005 0.000 0.286 76 S C -1.841 172.902 174.600 0.239 0.000 1.098 76 S CA -0.474 57.818 58.200 0.155 0.000 0.930 76 S CB 1.856 65.112 63.200 0.092 0.000 1.070 76 S HN 0.836 nan 8.310 nan 0.000 0.480 77 Y N 1.269 121.623 120.300 0.089 0.000 2.401 77 Y HA 0.280 4.827 4.550 -0.005 0.000 0.330 77 Y C -1.286 174.675 175.900 0.102 0.000 1.071 77 Y CA -0.736 57.417 58.100 0.089 0.000 1.049 77 Y CB 1.168 39.686 38.460 0.097 0.000 1.239 77 Y HN 0.600 nan 8.280 nan 0.000 0.437 78 D N 4.985 125.064 120.400 -0.534 0.000 2.382 78 D HA 0.300 4.937 4.640 -0.005 0.000 0.259 78 D C -1.141 174.933 176.300 -0.375 0.000 1.224 78 D CA 0.910 54.694 54.000 -0.360 0.000 0.894 78 D CB 1.333 41.940 40.800 -0.322 0.000 1.127 78 D HN 0.366 nan 8.370 nan 0.000 0.487 79 V N 3.536 123.442 119.914 -0.014 0.000 2.817 79 V HA 0.102 4.219 4.120 -0.005 0.000 0.303 79 V C -1.437 174.779 176.094 0.203 0.000 1.151 79 V CA -0.876 61.486 62.300 0.104 0.000 0.929 79 V CB 2.447 34.418 31.823 0.247 0.000 1.030 79 V HN 0.359 nan 8.190 nan 0.000 0.427 80 D N 5.618 126.090 120.400 0.120 0.000 2.428 80 D HA 0.289 4.926 4.640 -0.005 0.000 0.221 80 D C 1.141 177.472 176.300 0.052 0.000 1.123 80 D CA -0.170 53.899 54.000 0.116 0.000 0.869 80 D CB 1.231 42.043 40.800 0.020 0.000 1.032 80 D HN 0.596 nan 8.370 nan 0.000 0.506 81 L N 2.381 123.635 121.223 0.052 0.000 2.450 81 L HA -0.123 4.214 4.340 -0.005 0.000 0.224 81 L C 1.098 177.904 176.870 -0.106 0.000 1.149 81 L CA 0.578 55.398 54.840 -0.033 0.000 0.816 81 L CB -0.095 41.869 42.059 -0.158 0.000 0.932 81 L HN 0.282 nan 8.230 nan 0.000 0.449 82 D N -0.471 119.728 120.400 -0.336 0.000 2.269 82 D HA -0.113 4.524 4.640 -0.005 0.000 0.208 82 D C 1.575 177.534 176.300 -0.568 0.000 0.963 82 D CA 0.759 54.170 54.000 -0.981 0.000 0.864 82 D CB -0.162 40.044 40.800 -0.990 0.000 0.936 82 D HN 0.244 nan 8.370 nan 0.000 0.505 83 N N -0.293 118.264 118.700 -0.238 0.000 2.299 83 N HA 0.038 4.775 4.740 -0.005 0.000 0.187 83 N C 1.370 176.879 175.510 -0.001 0.000 1.099 83 N CA 0.081 53.070 53.050 -0.101 0.000 0.867 83 N CB 1.131 39.580 38.487 -0.062 0.000 0.974 83 N HN 0.068 nan 8.380 nan 0.000 0.477 84 V N -0.006 119.925 119.914 0.029 0.000 2.721 84 V HA 0.250 4.367 4.120 -0.005 0.000 0.236 84 V C 0.932 177.113 176.094 0.147 0.000 1.116 84 V CA 0.484 62.837 62.300 0.089 0.000 1.148 84 V CB 0.355 32.234 31.823 0.093 0.000 0.886 84 V HN -0.002 nan 8.190 nan 0.000 0.490 85 L N 1.889 123.235 121.223 0.205 0.000 2.387 85 L HA 0.444 4.781 4.340 -0.005 0.000 0.266 85 L C -2.335 174.836 176.870 0.502 0.000 1.059 85 L CA -1.751 53.261 54.840 0.287 0.000 0.801 85 L CB 1.304 43.526 42.059 0.272 0.000 1.223 85 L HN 0.129 nan 8.230 nan 0.000 0.456 86 P HA 0.153 nan 4.420 nan 0.000 0.278 86 P C -0.197 177.102 177.300 -0.002 0.000 1.258 86 P CA -0.476 62.805 63.100 0.301 0.000 0.811 86 P CB 1.045 32.843 31.700 0.163 0.000 1.063 87 E N 0.360 120.194 120.200 -0.610 0.000 2.086 87 E HA -0.182 4.165 4.350 -0.005 0.000 0.200 87 E C -0.166 176.079 176.600 -0.592 0.000 1.012 87 E CA 1.703 57.351 56.400 -1.253 0.000 0.812 87 E CB -0.114 28.990 29.700 -0.995 0.000 0.743 87 E HN 0.505 nan 8.360 nan 0.000 0.453 88 W N 0.545 121.691 121.300 -0.258 0.000 2.478 88 W HA 0.348 5.005 4.660 -0.005 0.000 0.318 88 W C -0.112 176.362 176.519 -0.074 0.000 1.062 88 W CA -0.701 56.556 57.345 -0.147 0.000 1.210 88 W CB 1.217 30.558 29.460 -0.199 0.000 1.325 88 W HN -0.205 nan 8.180 nan 0.000 0.496 89 V N 0.405 120.423 119.914 0.174 0.000 3.156 89 V HA 0.703 4.820 4.120 -0.005 0.000 0.310 89 V C -0.733 175.406 176.094 0.074 0.000 1.234 89 V CA -1.803 60.554 62.300 0.095 0.000 1.065 89 V CB 2.186 34.033 31.823 0.041 0.000 1.088 89 V HN 0.536 nan 8.190 nan 0.000 0.451 90 R N -0.044 120.455 120.500 -0.001 0.000 2.750 90 R HA 0.832 5.169 4.340 -0.005 0.000 0.281 90 R C -1.320 174.863 176.300 -0.195 0.000 0.972 90 R CA -0.557 55.514 56.100 -0.048 0.000 0.912 90 R CB 2.323 32.595 30.300 -0.047 0.000 1.187 90 R HN 1.024 nan 8.270 nan 0.000 0.464 91 V N -0.915 118.849 119.914 -0.250 0.000 2.628 91 V HA 1.021 5.137 4.120 -0.005 0.000 0.306 91 V C -0.105 175.758 176.094 -0.384 0.000 1.045 91 V CA -0.383 61.625 62.300 -0.487 0.000 0.905 91 V CB 1.647 33.153 31.823 -0.529 0.000 0.997 91 V HN 0.916 nan 8.190 nan 0.000 0.436 92 G N 2.509 110.725 108.800 -0.974 0.000 2.548 92 G HA2 0.626 4.582 3.960 -0.005 0.000 0.301 92 G HA3 0.626 4.582 3.960 -0.005 0.000 0.301 92 G C -1.898 172.405 174.900 -0.996 0.000 1.349 92 G CA -1.031 43.616 45.100 -0.754 0.000 0.792 92 G HN 0.879 nan 8.290 nan 0.000 0.481 93 L N 0.415 121.208 121.223 -0.717 0.000 2.342 93 L HA 0.806 5.143 4.340 -0.005 0.000 0.271 93 L C 0.186 176.978 176.870 -0.131 0.000 1.008 93 L CA -0.844 53.666 54.840 -0.549 0.000 0.818 93 L CB 2.097 43.624 42.059 -0.887 0.000 1.296 93 L HN 0.593 nan 8.230 nan 0.000 0.427 94 S N 1.212 116.860 115.700 -0.086 0.000 2.627 94 S HA 0.966 5.433 4.470 -0.005 0.000 0.283 94 S C -1.499 173.015 174.600 -0.144 0.000 1.127 94 S CA -0.152 57.989 58.200 -0.099 0.000 0.863 94 S CB 2.115 65.207 63.200 -0.179 0.000 1.121 94 S HN 0.851 nan 8.310 nan 0.000 0.479 95 A N 1.426 124.168 122.820 -0.130 0.000 2.594 95 A HA 0.774 5.091 4.320 -0.005 0.000 0.296 95 A C -0.701 176.837 177.584 -0.076 0.000 1.056 95 A CA -0.196 51.784 52.037 -0.095 0.000 0.693 95 A CB 0.929 19.876 19.000 -0.088 0.000 1.278 95 A HN 1.729 nan 8.150 nan 0.000 0.408 96 S N -0.268 115.404 115.700 -0.046 0.000 2.685 96 S HA 0.968 5.435 4.470 -0.005 0.000 0.282 96 S C -0.316 174.272 174.600 -0.020 0.000 1.159 96 S CA 0.092 58.268 58.200 -0.041 0.000 0.833 96 S CB 1.667 64.841 63.200 -0.044 0.000 1.151 96 S HN 2.264 nan 8.310 nan 0.000 0.485 97 T N -2.627 111.907 114.554 -0.032 0.000 2.841 97 T HA 0.911 5.258 4.350 -0.005 0.000 0.296 97 T C 0.278 174.938 174.700 -0.068 0.000 1.166 97 T CA -0.223 61.856 62.100 -0.036 0.000 1.007 97 T CB 1.196 70.047 68.868 -0.028 0.000 1.253 97 T HN 1.375 nan 8.240 nan 0.000 0.511 98 G N -0.207 108.528 108.800 -0.107 0.000 3.433 98 G HA2 0.456 4.413 3.960 -0.005 0.000 0.173 98 G HA3 0.456 4.413 3.960 -0.005 0.000 0.173 98 G C 0.366 175.133 174.900 -0.221 0.000 1.196 98 G CA -0.025 44.987 45.100 -0.147 0.000 1.062 98 G HN 0.797 nan 8.290 nan 0.000 0.699 99 L N -0.260 120.751 121.223 -0.354 0.000 2.046 99 L HA 0.299 4.636 4.340 -0.005 0.000 0.208 99 L C 0.427 176.885 176.870 -0.686 0.000 1.077 99 L CA 1.079 55.585 54.840 -0.557 0.000 0.747 99 L CB -0.652 40.937 42.059 -0.784 0.000 0.896 99 L HN 0.335 nan 8.230 nan 0.000 0.432 100 Y N 0.333 120.512 120.300 -0.202 0.000 2.453 100 Y HA 0.513 5.060 4.550 -0.005 0.000 0.326 100 Y C 0.407 176.239 175.900 -0.113 0.000 1.186 100 Y CA -1.046 56.963 58.100 -0.152 0.000 1.200 100 Y CB 0.795 39.122 38.460 -0.222 0.000 1.247 100 Y HN 0.030 nan 8.280 nan 0.000 0.482 101 K N 0.449 120.908 120.400 0.098 0.000 2.399 101 K HA 0.823 5.140 4.320 -0.005 0.000 0.260 101 K C -1.508 175.142 176.600 0.083 0.000 1.049 101 K CA -1.038 55.281 56.287 0.055 0.000 0.890 101 K CB 3.323 35.836 32.500 0.022 0.000 1.430 101 K HN 0.782 nan 8.250 nan 0.000 0.459 102 E N -0.325 119.916 120.200 0.068 0.000 2.403 102 E HA 0.132 4.479 4.350 -0.005 0.000 0.280 102 E C -1.449 175.194 176.600 0.072 0.000 1.101 102 E CA -0.954 55.496 56.400 0.082 0.000 0.856 102 E CB 1.207 30.971 29.700 0.108 0.000 1.303 102 E HN 0.702 nan 8.360 nan 0.000 0.441 103 T N -0.328 114.276 114.554 0.084 0.000 2.897 103 T HA 0.432 4.779 4.350 -0.005 0.000 0.294 103 T C -0.105 174.656 174.700 0.101 0.000 1.004 103 T CA -0.652 61.494 62.100 0.077 0.000 1.106 103 T CB 0.292 69.210 68.868 0.084 0.000 0.949 103 T HN 0.504 nan 8.240 nan 0.000 0.520 104 N N 1.062 119.806 118.700 0.072 0.000 2.757 104 N HA 0.243 4.980 4.740 -0.005 0.000 0.296 104 N C -0.982 174.562 175.510 0.058 0.000 1.874 104 N CA -0.504 52.590 53.050 0.073 0.000 0.885 104 N CB 0.878 39.374 38.487 0.015 0.000 1.242 104 N HN 0.598 nan 8.380 nan 0.000 0.488 105 T N 1.199 115.820 114.554 0.111 0.000 2.794 105 T HA 0.251 4.598 4.350 -0.005 0.000 0.296 105 T C 0.255 175.049 174.700 0.156 0.000 0.949 105 T CA -0.056 62.102 62.100 0.097 0.000 1.101 105 T CB 0.921 69.859 68.868 0.115 0.000 0.905 105 T HN 0.087 nan 8.240 nan 0.000 0.516 106 I N 4.479 125.099 120.570 0.084 0.000 2.354 106 I HA 0.225 4.392 4.170 -0.005 0.000 0.292 106 I C 0.458 176.745 176.117 0.284 0.000 0.989 106 I CA -0.710 60.696 61.300 0.177 0.000 1.188 106 I CB 1.447 39.446 38.000 -0.002 0.000 1.342 106 I HN 0.533 nan 8.210 nan 0.000 0.457 107 L N 4.541 125.990 121.223 0.376 0.000 2.463 107 L HA 0.135 4.472 4.340 -0.005 0.000 0.219 107 L C 0.791 177.963 176.870 0.504 0.000 1.088 107 L CA 0.615 55.686 54.840 0.385 0.000 0.849 107 L CB -0.289 41.911 42.059 0.235 0.000 1.012 107 L HN 0.795 nan 8.230 nan 0.000 0.468 108 S N -3.030 113.018 115.700 0.579 0.000 2.595 108 S HA 0.560 5.027 4.470 -0.005 0.000 0.270 108 S C -2.102 172.934 174.600 0.726 0.000 1.145 108 S CA -0.836 57.660 58.200 0.494 0.000 0.825 108 S CB 1.583 64.951 63.200 0.280 0.000 1.107 108 S HN 0.088 nan 8.310 nan 0.000 0.461 109 W N 1.784 123.352 121.300 0.447 0.000 3.800 109 W HA 0.662 5.319 4.660 -0.005 0.000 0.299 109 W C -1.535 175.221 176.519 0.395 0.000 1.231 109 W CA 0.101 57.758 57.345 0.521 0.000 1.232 109 W CB 1.184 31.064 29.460 0.701 0.000 1.291 109 W HN 1.423 nan 8.180 nan 0.000 0.514 110 S N 4.310 120.100 115.700 0.151 0.000 2.595 110 S HA 0.914 5.381 4.470 -0.005 0.000 0.281 110 S C -1.602 172.718 174.600 -0.468 0.000 1.117 110 S CA -0.714 57.284 58.200 -0.337 0.000 0.873 110 S CB 2.841 65.943 63.200 -0.163 0.000 1.108 110 S HN 0.917 nan 8.310 nan 0.000 0.477 111 F N 0.152 119.402 119.950 -1.165 0.000 2.650 111 F HA 0.658 5.183 4.527 -0.005 0.000 0.310 111 F C -1.551 173.840 175.800 -0.683 0.000 1.112 111 F CA 0.026 57.482 58.000 -0.907 0.000 0.986 111 F CB 1.930 40.175 39.000 -1.258 0.000 1.285 111 F HN 0.797 nan 8.300 nan 0.000 0.440 112 T N 3.319 117.273 114.554 -1.000 0.000 2.952 112 T HA 0.576 4.922 4.350 -0.005 0.000 0.305 112 T C -1.535 172.715 174.700 -0.751 0.000 1.064 112 T CA -0.815 60.935 62.100 -0.584 0.000 1.008 112 T CB 1.673 70.410 68.868 -0.219 0.000 1.078 112 T HN 0.610 nan 8.240 nan 0.000 0.459 113 S N 2.107 117.573 115.700 -0.391 0.000 2.547 113 S HA 0.715 5.182 4.470 -0.005 0.000 0.281 113 S C -1.584 173.002 174.600 -0.023 0.000 1.118 113 S CA -0.791 57.319 58.200 -0.149 0.000 0.947 113 S CB 0.773 64.010 63.200 0.063 0.000 1.053 113 S HN 0.603 nan 8.310 nan 0.000 0.482 114 K N 2.439 122.840 120.400 0.002 0.000 2.468 114 K HA 0.550 4.866 4.320 -0.005 0.000 0.252 114 K C -1.862 174.742 176.600 0.005 0.000 0.932 114 K CA -0.815 55.471 56.287 -0.003 0.000 0.794 114 K CB 2.038 34.520 32.500 -0.030 0.000 1.241 114 K HN 0.373 nan 8.250 nan 0.000 0.428 115 L N 4.271 125.485 121.223 -0.014 0.000 2.401 115 L HA 0.336 4.672 4.340 -0.005 0.000 0.263 115 L C -0.906 175.945 176.870 -0.032 0.000 1.004 115 L CA -0.079 54.736 54.840 -0.041 0.000 0.881 115 L CB 0.501 42.483 42.059 -0.129 0.000 1.219 115 L HN 0.594 nan 8.230 nan 0.000 0.441 124 N N -0.449 118.263 118.700 0.019 0.000 2.635 124 N HA 0.741 5.478 4.740 -0.005 0.000 0.260 124 N C -1.530 174.003 175.510 0.039 0.000 1.078 124 N CA -0.372 52.703 53.050 0.043 0.000 1.012 124 N CB 2.102 40.622 38.487 0.054 0.000 1.677 124 N HN 1.137 nan 8.380 nan 0.000 0.514 125 A N 0.821 123.677 122.820 0.060 0.000 2.587 125 A HA 0.848 5.165 4.320 -0.005 0.000 0.293 125 A C -1.937 175.708 177.584 0.102 0.000 1.087 125 A CA -0.471 51.600 52.037 0.057 0.000 0.692 125 A CB 1.502 20.515 19.000 0.022 0.000 1.291 125 A HN 0.503 nan 8.150 nan 0.000 0.407 126 L N 1.024 122.313 121.223 0.109 0.000 2.431 126 L HA 0.846 5.183 4.340 -0.005 0.000 0.266 126 L C -1.156 175.782 176.870 0.114 0.000 0.978 126 L CA -0.065 54.877 54.840 0.169 0.000 0.822 126 L CB 2.070 44.297 42.059 0.280 0.000 1.310 126 L HN 1.010 nan 8.230 nan 0.000 0.409 127 H N 3.968 123.028 119.070 -0.017 0.000 3.029 127 H HA 0.708 5.261 4.556 -0.005 0.000 0.358 127 H C -1.905 173.324 175.328 -0.164 0.000 1.129 127 H CA -0.595 55.349 56.048 -0.174 0.000 1.230 127 H CB 1.346 31.007 29.762 -0.168 0.000 1.827 127 H HN 0.524 nan 8.280 nan 0.000 0.530 128 F N 3.141 122.418 119.950 -1.121 0.000 2.613 128 F HA 0.637 5.161 4.527 -0.005 0.000 0.310 128 F C -1.645 173.409 175.800 -1.243 0.000 1.085 128 F CA -1.344 55.972 58.000 -1.140 0.000 0.945 128 F CB 1.782 40.012 39.000 -1.283 0.000 1.298 128 F HN 0.624 nan 8.300 nan 0.000 0.455 129 M N 3.386 122.518 119.600 -0.781 0.000 2.324 129 M HA 0.651 5.127 4.480 -0.005 0.000 0.288 129 M C -2.537 173.374 176.300 -0.648 0.000 1.097 129 M CA -0.376 54.575 55.300 -0.581 0.000 0.928 129 M CB 1.926 34.367 32.600 -0.266 0.000 1.648 129 M HN 0.639 nan 8.290 nan 0.000 0.460 130 F N 3.847 123.741 119.950 -0.094 0.000 2.434 130 F HA 0.412 4.937 4.527 -0.005 0.000 0.367 130 F C 0.560 176.190 175.800 -0.282 0.000 1.093 130 F CA -0.727 57.104 58.000 -0.281 0.000 1.085 130 F CB 0.690 39.375 39.000 -0.524 0.000 1.322 130 F HN 0.621 nan 8.300 nan 0.000 0.452 131 N N 2.137 120.806 118.700 -0.050 0.000 2.398 131 N HA 0.011 4.748 4.740 -0.005 0.000 0.188 131 N C -0.361 175.124 175.510 -0.042 0.000 1.122 131 N CA 0.296 53.338 53.050 -0.013 0.000 0.866 131 N CB 0.226 38.718 38.487 0.008 0.000 0.970 131 N HN 0.761 nan 8.380 nan 0.000 0.462 132 Q N -1.742 117.951 119.800 -0.178 0.000 2.721 132 Q HA 0.362 4.699 4.340 -0.005 0.000 0.282 132 Q C -1.768 174.040 176.000 -0.320 0.000 0.932 132 Q CA -0.812 54.915 55.803 -0.126 0.000 0.816 132 Q CB 0.532 29.276 28.738 0.010 0.000 1.506 132 Q HN -0.144 nan 8.270 nan 0.000 0.399 133 F N 1.039 121.057 119.950 0.112 0.000 2.520 133 F HA 0.651 5.175 4.527 -0.005 0.000 0.322 133 F C 0.136 175.961 175.800 0.042 0.000 1.103 133 F CA -0.496 57.536 58.000 0.055 0.000 0.926 133 F CB 2.454 41.463 39.000 0.015 0.000 1.154 133 F HN 0.726 nan 8.300 nan 0.000 0.453 134 S N 0.740 116.559 115.700 0.200 0.000 2.713 134 S HA 0.570 5.037 4.470 -0.005 0.000 0.283 134 S C 1.109 175.767 174.600 0.097 0.000 1.161 134 S CA -0.315 57.958 58.200 0.122 0.000 0.999 134 S CB 1.361 64.613 63.200 0.087 0.000 1.039 134 S HN 0.757 nan 8.310 nan 0.000 0.548 135 K N -0.072 120.366 120.400 0.064 0.000 2.063 135 K HA -0.100 4.217 4.320 -0.005 0.000 0.208 135 K C 0.597 177.215 176.600 0.030 0.000 1.048 135 K CA 2.109 58.421 56.287 0.042 0.000 0.928 135 K CB -0.892 31.627 32.500 0.031 0.000 0.713 135 K HN 0.775 nan 8.250 nan 0.000 0.442 136 D N -0.102 120.316 120.400 0.030 0.000 2.404 136 D HA 0.231 4.868 4.640 -0.005 0.000 0.267 136 D C -1.136 175.178 176.300 0.022 0.000 1.194 136 D CA -0.512 53.498 54.000 0.017 0.000 0.910 136 D CB 0.990 41.793 40.800 0.006 0.000 1.090 136 D HN 0.226 nan 8.370 nan 0.000 0.511 137 Q N 2.863 122.681 119.800 0.030 0.000 2.534 137 Q HA 0.137 4.473 4.340 -0.005 0.000 0.223 137 Q C 0.918 176.922 176.000 0.006 0.000 1.239 137 Q CA 0.117 55.941 55.803 0.036 0.000 0.936 137 Q CB 0.417 29.181 28.738 0.043 0.000 1.457 137 Q HN 0.268 nan 8.270 nan 0.000 0.547 138 K N 1.271 121.661 120.400 -0.015 0.000 2.360 138 K HA -0.143 4.174 4.320 -0.005 0.000 0.201 138 K C 0.282 176.790 176.600 -0.154 0.000 1.046 138 K CA 1.314 57.551 56.287 -0.083 0.000 0.940 138 K CB 0.290 32.722 32.500 -0.114 0.000 0.748 138 K HN 0.627 nan 8.250 nan 0.000 0.465 139 D N -0.050 120.313 120.400 -0.061 0.000 2.328 139 D HA 0.009 4.646 4.640 -0.005 0.000 0.221 139 D C 0.173 176.483 176.300 0.016 0.000 1.072 139 D CA 0.121 54.075 54.000 -0.077 0.000 0.850 139 D CB 0.002 40.867 40.800 0.108 0.000 0.922 139 D HN 0.044 nan 8.370 nan 0.000 0.516 140 L N 0.697 121.947 121.223 0.045 0.000 2.341 140 L HA 0.453 4.790 4.340 -0.005 0.000 0.278 140 L C -0.345 176.569 176.870 0.075 0.000 1.005 140 L CA -0.951 53.923 54.840 0.055 0.000 0.818 140 L CB 2.464 44.517 42.059 -0.010 0.000 1.259 140 L HN -0.186 nan 8.230 nan 0.000 0.418 141 I N 4.828 125.432 120.570 0.056 0.000 2.306 141 I HA 0.262 4.429 4.170 -0.005 0.000 0.288 141 I C -0.254 175.862 176.117 -0.002 0.000 1.036 141 I CA -0.276 61.036 61.300 0.020 0.000 1.221 141 I CB 0.823 38.784 38.000 -0.064 0.000 1.385 141 I HN 0.341 nan 8.210 nan 0.000 0.472 142 L N 7.218 128.434 121.223 -0.012 0.000 2.326 142 L HA 0.424 4.761 4.340 -0.005 0.000 0.278 142 L C -0.142 176.705 176.870 -0.039 0.000 1.092 142 L CA -0.377 54.442 54.840 -0.035 0.000 0.810 142 L CB 0.780 42.810 42.059 -0.047 0.000 1.153 142 L HN 0.573 nan 8.230 nan 0.000 0.439 143 Q N 1.553 121.323 119.800 -0.049 0.000 2.397 143 Q HA 0.631 4.968 4.340 -0.005 0.000 0.275 143 Q C 0.288 176.248 176.000 -0.066 0.000 1.090 143 Q CA -0.318 55.452 55.803 -0.055 0.000 0.809 143 Q CB 2.595 31.298 28.738 -0.058 0.000 1.362 143 Q HN 0.818 nan 8.270 nan 0.000 0.431 144 G N 1.984 110.746 108.800 -0.065 0.000 2.527 144 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.268 144 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.268 144 G C -0.170 174.694 174.900 -0.060 0.000 1.175 144 G CA 0.243 45.303 45.100 -0.066 0.000 0.962 144 G HN 0.720 nan 8.290 nan 0.000 0.560 145 D N 2.031 122.393 120.400 -0.063 0.000 2.328 145 D HA 0.436 5.072 4.640 -0.005 0.000 0.226 145 D C 1.413 177.675 176.300 -0.063 0.000 1.066 145 D CA 0.930 54.896 54.000 -0.056 0.000 0.861 145 D CB -0.199 40.570 40.800 -0.052 0.000 0.912 145 D HN 0.874 nan 8.370 nan 0.000 0.521 146 A N 1.030 123.805 122.820 -0.075 0.000 2.488 146 A HA 0.418 4.735 4.320 -0.005 0.000 0.249 146 A C 0.745 178.278 177.584 -0.085 0.000 1.083 146 A CA 0.080 52.062 52.037 -0.093 0.000 0.768 146 A CB 0.073 19.008 19.000 -0.109 0.000 1.017 146 A HN 0.155 nan 8.150 nan 0.000 0.496 147 T N -0.406 114.091 114.554 -0.095 0.000 2.909 147 T HA 0.762 5.109 4.350 -0.005 0.000 0.299 147 T C -0.221 174.419 174.700 -0.099 0.000 1.073 147 T CA -0.074 61.980 62.100 -0.076 0.000 0.999 147 T CB 1.504 70.342 68.868 -0.049 0.000 1.098 147 T HN 1.128 nan 8.240 nan 0.000 0.477 148 T N -2.054 112.460 114.554 -0.068 0.000 2.927 148 T HA 0.731 5.078 4.350 -0.005 0.000 0.286 148 T C 1.284 175.992 174.700 0.012 0.000 1.040 148 T CA -0.129 61.943 62.100 -0.047 0.000 1.010 148 T CB 1.016 69.877 68.868 -0.011 0.000 1.177 148 T HN 2.101 nan 8.240 nan 0.000 0.546 149 G N 0.904 109.742 108.800 0.065 0.000 2.245 149 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.264 149 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.264 149 G C 0.439 175.372 174.900 0.057 0.000 0.985 149 G CA 0.380 45.522 45.100 0.070 0.000 0.625 149 G HN 1.589 nan 8.290 nan 0.000 0.536 150 T N -0.246 114.331 114.554 0.038 0.000 4.282 150 T HA 0.431 4.778 4.350 -0.005 0.000 0.231 150 T C 0.532 175.264 174.700 0.053 0.000 1.004 150 T CA 0.607 62.725 62.100 0.031 0.000 1.146 150 T CB 0.375 69.247 68.868 0.007 0.000 1.285 150 T HN 0.467 nan 8.240 nan 0.000 0.971 151 D N 0.940 121.378 120.400 0.063 0.000 3.110 151 D HA -0.155 4.482 4.640 -0.005 0.000 0.214 151 D C 1.292 177.653 176.300 0.103 0.000 1.112 151 D CA 1.595 55.639 54.000 0.074 0.000 0.927 151 D CB -1.423 39.419 40.800 0.070 0.000 1.095 151 D HN 1.033 nan 8.370 nan 0.000 0.429 152 G N -0.909 107.965 108.800 0.123 0.000 2.179 152 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.260 152 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.260 152 G C 0.286 175.359 174.900 0.287 0.000 0.977 152 G CA 0.498 45.702 45.100 0.173 0.000 0.641 152 G HN 0.447 nan 8.290 nan 0.000 0.533 153 N N -0.542 118.294 118.700 0.226 0.000 2.485 153 N HA 0.708 5.445 4.740 -0.005 0.000 0.280 153 N C -0.499 175.009 175.510 -0.004 0.000 1.205 153 N CA -0.691 52.498 53.050 0.231 0.000 0.959 153 N CB 1.587 40.157 38.487 0.138 0.000 1.206 153 N HN 0.361 nan 8.380 nan 0.000 0.545 154 L N 0.673 121.714 121.223 -0.304 0.000 2.298 154 L HA 0.397 4.734 4.340 -0.005 0.000 0.284 154 L C -0.676 176.031 176.870 -0.271 0.000 1.013 154 L CA -0.239 54.264 54.840 -0.562 0.000 0.824 154 L CB 0.678 41.976 42.059 -1.268 0.000 1.221 154 L HN 0.307 nan 8.230 nan 0.000 0.418 155 E N 6.171 126.267 120.200 -0.175 0.000 2.081 155 E HA 0.200 4.547 4.350 -0.005 0.000 0.276 155 E C 0.680 177.209 176.600 -0.118 0.000 0.950 155 E CA -0.239 56.100 56.400 -0.101 0.000 0.776 155 E CB 1.748 31.415 29.700 -0.054 0.000 1.094 155 E HN 0.777 nan 8.360 nan 0.000 0.402 156 L N 1.359 122.511 121.223 -0.118 0.000 2.109 156 L HA -0.076 4.261 4.340 -0.005 0.000 0.207 156 L C 1.318 178.135 176.870 -0.087 0.000 1.086 156 L CA 1.116 55.882 54.840 -0.123 0.000 0.760 156 L CB -0.287 41.690 42.059 -0.137 0.000 0.910 156 L HN 0.420 nan 8.230 nan 0.000 0.437 157 T N -3.214 111.304 114.554 -0.061 0.000 2.930 157 T HA 0.414 4.760 4.350 -0.005 0.000 0.290 157 T C 0.070 174.749 174.700 -0.035 0.000 1.052 157 T CA -1.061 61.011 62.100 -0.047 0.000 1.017 157 T CB 1.756 70.603 68.868 -0.035 0.000 1.137 157 T HN -0.114 nan 8.240 nan 0.000 0.511 158 R N 0.707 121.188 120.500 -0.032 0.000 2.537 158 R HA 0.346 4.683 4.340 -0.005 0.000 0.281 158 R C -0.742 175.551 176.300 -0.013 0.000 0.988 158 R CA 0.091 56.176 56.100 -0.024 0.000 1.077 158 R CB -0.037 30.248 30.300 -0.025 0.000 0.932 158 R HN 0.546 nan 8.270 nan 0.000 0.409 159 V N 1.958 121.867 119.914 -0.009 0.000 2.841 159 V HA 0.268 4.385 4.120 -0.005 0.000 0.310 159 V C -0.038 176.056 176.094 -0.000 0.000 1.090 159 V CA -0.843 61.457 62.300 0.001 0.000 0.930 159 V CB 2.345 34.172 31.823 0.008 0.000 1.014 159 V HN 0.932 nan 8.190 nan 0.000 0.425 160 S N 1.677 117.379 115.700 0.004 0.000 2.651 160 S HA 0.434 4.900 4.470 -0.005 0.000 0.291 160 S C 1.198 175.801 174.600 0.006 0.000 1.141 160 S CA 0.024 58.226 58.200 0.002 0.000 1.027 160 S CB 1.604 64.805 63.200 0.002 0.000 1.043 160 S HN 0.777 nan 8.310 nan 0.000 0.530 161 S N 2.698 118.401 115.700 0.006 0.000 2.412 161 S HA -0.366 4.101 4.470 -0.005 0.000 0.246 161 S C 1.651 176.258 174.600 0.012 0.000 1.073 161 S CA 2.288 60.493 58.200 0.009 0.000 1.186 161 S CB -1.523 61.681 63.200 0.007 0.000 1.084 161 S HN 1.041 nan 8.310 nan 0.000 0.434 162 N N 2.066 120.772 118.700 0.011 0.000 2.659 162 N HA 0.096 4.833 4.740 -0.005 0.000 0.194 162 N C 1.069 176.590 175.510 0.017 0.000 1.140 162 N CA 1.172 54.231 53.050 0.014 0.000 0.936 162 N CB -0.852 37.643 38.487 0.012 0.000 0.970 162 N HN 0.728 nan 8.380 nan 0.000 0.449 163 G N -2.361 106.450 108.800 0.018 0.000 2.157 163 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.239 163 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.239 163 G C -0.015 174.900 174.900 0.025 0.000 0.982 163 G CA 0.173 45.287 45.100 0.023 0.000 0.650 163 G HN 0.529 nan 8.290 nan 0.000 0.527 164 S N 2.096 117.808 115.700 0.020 0.000 2.584 164 S HA 0.640 5.106 4.470 -0.005 0.000 0.273 164 S C -1.950 172.661 174.600 0.018 0.000 1.311 164 S CA -0.750 57.462 58.200 0.021 0.000 1.034 164 S CB 1.672 64.882 63.200 0.017 0.000 0.939 164 S HN 0.340 nan 8.310 nan 0.000 0.513 165 P HA 0.365 nan 4.420 nan 0.000 0.290 165 P C -1.403 175.901 177.300 0.007 0.000 1.275 165 P CA -0.425 62.685 63.100 0.018 0.000 0.841 165 P CB 0.921 32.639 31.700 0.031 0.000 1.042 166 Q N 1.665 121.463 119.800 -0.004 0.000 2.235 166 Q HA 0.616 4.953 4.340 -0.005 0.000 0.256 166 Q C 0.570 176.555 176.000 -0.025 0.000 0.951 166 Q CA -0.566 55.227 55.803 -0.015 0.000 0.890 166 Q CB 0.846 29.573 28.738 -0.020 0.000 1.279 166 Q HN 0.680 nan 8.270 nan 0.000 0.444 167 G N -0.434 108.342 108.800 -0.039 0.000 2.616 167 G HA2 0.422 4.379 3.960 -0.005 0.000 0.268 167 G HA3 0.422 4.379 3.960 -0.005 0.000 0.268 167 G C 0.474 175.336 174.900 -0.063 0.000 1.213 167 G CA 0.384 45.447 45.100 -0.060 0.000 0.926 167 G HN 1.680 nan 8.290 nan 0.000 0.523 168 S N -1.678 113.975 115.700 -0.077 0.000 3.549 168 S HA -0.175 4.292 4.470 -0.005 0.000 0.366 168 S C 0.512 175.078 174.600 -0.057 0.000 1.012 168 S CA 1.017 59.175 58.200 -0.070 0.000 1.141 168 S CB -1.322 61.836 63.200 -0.070 0.000 0.910 168 S HN 1.016 nan 8.310 nan 0.000 0.471 169 S N -0.231 115.437 115.700 -0.053 0.000 2.578 169 S HA 0.818 5.285 4.470 -0.005 0.000 0.301 169 S C -0.408 174.158 174.600 -0.056 0.000 1.091 169 S CA -0.471 57.699 58.200 -0.050 0.000 1.032 169 S CB 1.527 64.702 63.200 -0.042 0.000 1.064 169 S HN 0.342 nan 8.310 nan 0.000 0.508 170 V N 2.111 121.987 119.914 -0.063 0.000 2.777 170 V HA 0.821 4.938 4.120 -0.005 0.000 0.306 170 V C 0.187 176.231 176.094 -0.083 0.000 1.112 170 V CA -0.328 61.925 62.300 -0.077 0.000 0.917 170 V CB 1.728 33.499 31.823 -0.086 0.000 1.018 170 V HN 1.089 nan 8.190 nan 0.000 0.426 171 G N 3.525 112.268 108.800 -0.095 0.000 2.720 171 G HA2 0.803 4.759 3.960 -0.005 0.000 0.295 171 G HA3 0.803 4.759 3.960 -0.005 0.000 0.295 171 G C -1.614 173.220 174.900 -0.110 0.000 1.437 171 G CA -0.757 44.284 45.100 -0.097 0.000 0.886 171 G HN 0.575 nan 8.290 nan 0.000 0.509 172 R N -0.709 119.734 120.500 -0.095 0.000 2.836 172 R HA 0.824 5.161 4.340 -0.005 0.000 0.269 172 R C -1.125 175.141 176.300 -0.058 0.000 1.010 172 R CA -0.896 55.166 56.100 -0.063 0.000 0.930 172 R CB 2.667 32.955 30.300 -0.020 0.000 1.218 172 R HN 0.866 nan 8.270 nan 0.000 0.473 173 A N 2.010 124.797 122.820 -0.056 0.000 2.414 173 A HA 0.583 4.900 4.320 -0.005 0.000 0.286 173 A C -1.560 176.034 177.584 0.016 0.000 1.073 173 A CA -0.565 51.444 52.037 -0.047 0.000 0.727 173 A CB 0.818 19.746 19.000 -0.119 0.000 1.215 173 A HN 0.358 nan 8.150 nan 0.000 0.430 174 L N 2.097 123.365 121.223 0.074 0.000 2.334 174 L HA 0.593 4.929 4.340 -0.005 0.000 0.276 174 L C -0.118 176.857 176.870 0.175 0.000 1.014 174 L CA -0.417 54.478 54.840 0.092 0.000 0.815 174 L CB 1.208 43.272 42.059 0.009 0.000 1.268 174 L HN 0.684 nan 8.230 nan 0.000 0.428 175 F N 1.090 121.063 119.950 0.038 0.000 2.484 175 F HA 0.059 4.583 4.527 -0.005 0.000 0.360 175 F C 1.089 176.853 175.800 -0.059 0.000 1.101 175 F CA -0.059 57.854 58.000 -0.144 0.000 1.251 175 F CB 0.446 39.159 39.000 -0.479 0.000 1.132 175 F HN 0.494 nan 8.300 nan 0.000 0.570 176 Y N 4.284 124.034 120.300 -0.916 0.000 2.114 176 Y HA -0.056 4.491 4.550 -0.005 0.000 0.282 176 Y C 1.279 176.858 175.900 -0.534 0.000 1.165 176 Y CA 1.625 59.331 58.100 -0.657 0.000 1.148 176 Y CB -0.489 37.609 38.460 -0.603 0.000 0.972 176 Y HN 0.598 nan 8.280 nan 0.000 0.504 177 A N 0.554 123.031 122.820 -0.571 0.000 2.340 177 A HA 0.413 4.730 4.320 -0.005 0.000 0.268 177 A C -2.470 175.151 177.584 0.062 0.000 1.100 177 A CA -1.432 50.537 52.037 -0.113 0.000 0.803 177 A CB -0.185 18.866 19.000 0.085 0.000 1.043 177 A HN 0.140 nan 8.150 nan 0.000 0.488 178 P HA 0.366 nan 4.420 nan 0.000 0.274 178 P C -0.969 176.595 177.300 0.439 0.000 1.231 178 P CA -0.182 63.050 63.100 0.221 0.000 0.790 178 P CB 1.008 32.798 31.700 0.150 0.000 0.951 179 V N 2.251 122.398 119.914 0.387 0.000 2.495 179 V HA 0.191 4.308 4.120 -0.005 0.000 0.298 179 V C 0.099 176.223 176.094 0.050 0.000 1.031 179 V CA -0.517 61.964 62.300 0.301 0.000 0.871 179 V CB 1.074 33.055 31.823 0.264 0.000 0.988 179 V HN 0.584 nan 8.190 nan 0.000 0.432 180 H N 3.929 122.708 119.070 -0.485 0.000 3.205 180 H HA 0.171 4.724 4.556 -0.005 0.000 0.262 180 H C 0.934 175.990 175.328 -0.453 0.000 1.333 180 H CA -0.538 54.840 56.048 -1.117 0.000 1.499 180 H CB 0.697 29.636 29.762 -1.372 0.000 1.609 180 H HN 0.634 nan 8.280 nan 0.000 0.498 181 I N 5.845 126.334 120.570 -0.135 0.000 2.394 181 I HA -0.121 4.046 4.170 -0.005 0.000 0.251 181 I C 0.331 176.551 176.117 0.171 0.000 1.136 181 I CA 0.873 62.218 61.300 0.076 0.000 1.425 181 I CB -0.057 38.033 38.000 0.151 0.000 1.079 181 I HN 0.589 nan 8.210 nan 0.000 0.425 182 W N -0.286 120.968 121.300 -0.076 0.000 3.025 182 W HA 0.602 5.258 4.660 -0.006 0.000 0.343 182 W C -1.111 175.268 176.519 -0.234 0.000 1.246 182 W CA -0.799 56.483 57.345 -0.105 0.000 1.178 182 W CB 0.853 30.328 29.460 0.026 0.000 1.463 182 W HN -0.067 nan 8.180 nan 0.000 0.578 183 E N 0.712 121.087 120.200 0.292 0.000 2.522 183 E HA 0.185 4.532 4.350 -0.005 0.000 0.315 183 E C 0.099 176.870 176.600 0.284 0.000 0.917 183 E CA -0.109 56.392 56.400 0.168 0.000 0.796 183 E CB 1.761 31.299 29.700 -0.270 0.000 1.323 183 E HN 0.398 nan 8.360 nan 0.000 0.397 184 S N 1.816 117.740 115.700 0.373 0.000 2.392 184 S HA -0.250 4.217 4.470 -0.005 0.000 0.232 184 S C 1.618 176.286 174.600 0.113 0.000 1.041 184 S CA 1.795 60.119 58.200 0.206 0.000 1.026 184 S CB -0.437 62.873 63.200 0.183 0.000 0.845 184 S HN 0.621 nan 8.310 nan 0.000 0.465 185 S N 1.319 117.079 115.700 0.099 0.000 2.660 185 S HA 0.474 4.941 4.470 -0.005 0.000 0.228 185 S C 0.480 175.103 174.600 0.038 0.000 0.966 185 S CA 0.049 58.286 58.200 0.061 0.000 0.940 185 S CB -0.472 62.764 63.200 0.060 0.000 0.773 185 S HN 0.608 nan 8.310 nan 0.000 0.535 186 A N 0.742 123.585 122.820 0.038 0.000 2.301 186 A HA 0.686 5.003 4.320 -0.005 0.000 0.312 186 A C 1.007 178.601 177.584 0.015 0.000 1.182 186 A CA -0.757 51.290 52.037 0.017 0.000 0.826 186 A CB 1.008 20.009 19.000 0.002 0.000 1.134 186 A HN 0.164 nan 8.150 nan 0.000 0.501 187 V N 2.110 122.025 119.914 0.002 0.000 2.446 187 V HA -0.005 4.112 4.120 -0.005 0.000 0.244 187 V C 0.459 176.543 176.094 -0.017 0.000 1.039 187 V CA 1.245 63.540 62.300 -0.008 0.000 1.045 187 V CB -0.263 31.552 31.823 -0.013 0.000 0.681 187 V HN 0.566 nan 8.190 nan 0.000 0.459 188 V N 0.461 120.364 119.914 -0.018 0.000 2.524 188 V HA 0.797 4.913 4.120 -0.005 0.000 0.297 188 V C -0.388 175.699 176.094 -0.012 0.000 1.035 188 V CA -0.462 61.820 62.300 -0.030 0.000 0.867 188 V CB 1.290 33.084 31.823 -0.049 0.000 1.004 188 V HN 0.301 nan 8.190 nan 0.000 0.426 189 A N 4.108 126.937 122.820 0.015 0.000 2.318 189 A HA 1.007 5.324 4.320 -0.005 0.000 0.324 189 A C -0.052 177.581 177.584 0.081 0.000 1.170 189 A CA -0.201 51.881 52.037 0.075 0.000 0.810 189 A CB 1.470 20.566 19.000 0.160 0.000 1.198 189 A HN 1.320 nan 8.150 nan 0.000 0.484 190 S N 0.640 116.400 115.700 0.100 0.000 2.552 190 S HA 0.837 5.304 4.470 -0.005 0.000 0.272 190 S C -0.832 173.832 174.600 0.106 0.000 1.150 190 S CA -0.658 57.567 58.200 0.042 0.000 0.849 190 S CB 0.924 64.068 63.200 -0.092 0.000 1.113 190 S HN 1.850 nan 8.310 nan 0.000 0.458 191 F N -0.841 119.138 119.950 0.049 0.000 2.685 191 F HA 0.968 5.492 4.527 -0.005 0.000 0.315 191 F C -1.101 174.628 175.800 -0.118 0.000 1.126 191 F CA -0.829 57.092 58.000 -0.131 0.000 0.950 191 F CB 1.160 40.146 39.000 -0.023 0.000 1.360 191 F HN 0.978 nan 8.300 nan 0.000 0.469 192 E N 1.379 121.580 120.200 0.003 0.000 2.390 192 E HA 0.829 5.176 4.350 -0.005 0.000 0.280 192 E C -2.056 174.531 176.600 -0.020 0.000 0.992 192 E CA -1.358 55.043 56.400 0.001 0.000 0.790 192 E CB 2.084 31.727 29.700 -0.094 0.000 1.248 192 E HN 1.291 nan 8.360 nan 0.000 0.447 193 A N 1.187 124.017 122.820 0.017 0.000 2.572 193 A HA 0.857 5.174 4.320 -0.005 0.000 0.295 193 A C -1.084 176.557 177.584 0.095 0.000 1.072 193 A CA -0.626 51.441 52.037 0.051 0.000 0.691 193 A CB 2.351 21.204 19.000 -0.245 0.000 1.291 193 A HN 0.523 nan 8.150 nan 0.000 0.404 194 T N 1.258 115.969 114.554 0.261 0.000 3.041 194 T HA 0.676 5.023 4.350 -0.005 0.000 0.321 194 T C -1.228 173.743 174.700 0.453 0.000 1.184 194 T CA -0.215 61.996 62.100 0.185 0.000 1.050 194 T CB 0.876 69.818 68.868 0.123 0.000 1.159 194 T HN 1.330 nan 8.240 nan 0.000 0.469 195 F N -0.604 119.466 119.950 0.199 0.000 2.619 195 F HA 0.813 5.337 4.527 -0.005 0.000 0.308 195 F C -0.312 175.609 175.800 0.202 0.000 1.097 195 F CA -1.125 57.044 58.000 0.281 0.000 0.953 195 F CB 1.071 40.222 39.000 0.253 0.000 1.287 195 F HN 0.543 nan 8.300 nan 0.000 0.446 196 T N 0.549 115.336 114.554 0.389 0.000 2.888 196 T HA 0.840 5.187 4.350 -0.005 0.000 0.284 196 T C -0.937 173.980 174.700 0.362 0.000 1.017 196 T CA -0.549 61.641 62.100 0.150 0.000 1.022 196 T CB 1.699 70.596 68.868 0.048 0.000 1.013 196 T HN 0.929 nan 8.240 nan 0.000 0.465 197 F N 0.624 120.695 119.950 0.202 0.000 2.650 197 F HA 0.861 5.385 4.527 -0.005 0.000 0.320 197 F C -1.745 174.164 175.800 0.182 0.000 1.091 197 F CA -1.970 56.167 58.000 0.229 0.000 0.962 197 F CB 1.417 40.601 39.000 0.306 0.000 1.363 197 F HN 0.589 nan 8.300 nan 0.000 0.482 198 L N 3.030 124.471 121.223 0.364 0.000 2.485 198 L HA 0.553 4.890 4.340 -0.005 0.000 0.260 198 L C -1.565 175.501 176.870 0.327 0.000 0.998 198 L CA -0.887 54.111 54.840 0.264 0.000 0.883 198 L CB 0.920 43.076 42.059 0.162 0.000 1.196 198 L HN 0.679 nan 8.230 nan 0.000 0.443 199 I N 4.885 125.712 120.570 0.429 0.000 2.297 199 I HA 0.373 4.540 4.170 -0.005 0.000 0.291 199 I C -0.009 176.241 176.117 0.222 0.000 1.033 199 I CA -0.288 61.213 61.300 0.336 0.000 1.253 199 I CB 0.834 39.082 38.000 0.413 0.000 1.396 199 I HN 0.502 nan 8.210 nan 0.000 0.476 200 K N 5.453 125.946 120.400 0.155 0.000 2.471 200 K HA 0.506 4.823 4.320 -0.005 0.000 0.252 200 K C -1.393 175.257 176.600 0.084 0.000 0.938 200 K CA -0.315 56.034 56.287 0.104 0.000 0.796 200 K CB 2.083 34.637 32.500 0.089 0.000 1.161 200 K HN 0.531 nan 8.250 nan 0.000 0.425 201 S N 4.736 120.477 115.700 0.068 0.000 2.557 201 S HA 0.467 4.934 4.470 -0.005 0.000 0.291 201 S C -1.835 172.794 174.600 0.049 0.000 1.116 201 S CA -1.519 56.719 58.200 0.064 0.000 0.992 201 S CB 1.487 64.734 63.200 0.079 0.000 1.028 201 S HN 0.597 nan 8.310 nan 0.000 0.484 202 P HA 0.007 nan 4.420 nan 0.000 0.219 202 P C -0.030 177.296 177.300 0.043 0.000 1.150 202 P CA 0.767 63.890 63.100 0.039 0.000 0.814 202 P CB -0.399 31.324 31.700 0.037 0.000 0.787 203 D N -0.225 120.213 120.400 0.063 0.000 2.411 203 D HA 0.098 4.734 4.640 -0.005 0.000 0.251 203 D C 1.192 177.523 176.300 0.052 0.000 1.201 203 D CA -0.531 53.515 54.000 0.078 0.000 0.996 203 D CB 0.007 40.891 40.800 0.139 0.000 1.101 203 D HN -0.135 nan 8.370 nan 0.000 0.504 204 S N -1.988 113.737 115.700 0.042 0.000 2.489 204 S HA -0.104 4.363 4.470 -0.005 0.000 0.228 204 S C 0.512 175.059 174.600 -0.088 0.000 0.995 204 S CA 0.462 58.648 58.200 -0.024 0.000 0.934 204 S CB -0.368 62.818 63.200 -0.024 0.000 0.771 204 S HN 0.564 nan 8.310 nan 0.000 0.522 205 H N 2.111 121.140 119.070 -0.068 0.000 2.607 205 H HA 0.399 4.952 4.556 -0.005 0.000 0.248 205 H C -2.998 172.329 175.328 -0.002 0.000 1.355 205 H CA -2.263 53.727 56.048 -0.098 0.000 1.524 205 H CB 1.183 30.751 29.762 -0.324 0.000 1.563 205 H HN 0.184 nan 8.280 nan 0.000 0.509 206 P HA 0.337 nan 4.420 nan 0.000 0.269 206 P C -0.714 176.745 177.300 0.266 0.000 1.215 206 P CA -0.147 63.074 63.100 0.202 0.000 0.780 206 P CB 1.737 33.517 31.700 0.134 0.000 0.898 207 A N 1.562 124.483 122.820 0.169 0.000 2.608 207 A HA 0.450 4.767 4.320 -0.005 0.000 0.292 207 A C -0.454 177.174 177.584 0.074 0.000 1.066 207 A CA -0.421 51.684 52.037 0.113 0.000 0.676 207 A CB 0.696 19.614 19.000 -0.137 0.000 1.277 207 A HN 0.392 nan 8.150 nan 0.000 0.413 208 D N -0.591 119.850 120.400 0.067 0.000 2.454 208 D HA 0.453 5.089 4.640 -0.005 0.000 0.219 208 D C 0.669 177.050 176.300 0.135 0.000 1.081 208 D CA 1.431 55.495 54.000 0.107 0.000 0.867 208 D CB 1.056 41.892 40.800 0.060 0.000 1.054 208 D HN 1.282 nan 8.370 nan 0.000 0.500 209 G N -0.197 108.663 108.800 0.100 0.000 2.368 209 G HA2 0.226 4.183 3.960 -0.005 0.000 0.302 209 G HA3 0.226 4.183 3.960 -0.005 0.000 0.302 209 G C -1.728 173.185 174.900 0.022 0.000 1.329 209 G CA -0.953 44.204 45.100 0.096 0.000 0.935 209 G HN 0.000 nan 8.290 nan 0.000 0.590 210 I N 0.001 120.557 120.570 -0.024 0.000 2.892 210 I HA 0.819 4.985 4.170 -0.005 0.000 0.306 210 I C 0.277 176.338 176.117 -0.093 0.000 1.078 210 I CA -1.057 60.182 61.300 -0.102 0.000 1.032 210 I CB 2.158 40.055 38.000 -0.172 0.000 1.229 210 I HN 1.206 nan 8.210 nan 0.000 0.435 211 A N 3.106 125.859 122.820 -0.112 0.000 2.589 211 A HA 0.666 4.983 4.320 -0.005 0.000 0.296 211 A C -1.724 175.861 177.584 0.001 0.000 1.062 211 A CA -0.407 51.627 52.037 -0.005 0.000 0.686 211 A CB 1.569 20.584 19.000 0.024 0.000 1.282 211 A HN 0.571 nan 8.150 nan 0.000 0.404 212 F N 2.769 122.721 119.950 0.003 0.000 2.421 212 F HA 0.804 5.328 4.527 -0.005 0.000 0.337 212 F C -0.781 175.092 175.800 0.122 0.000 1.105 212 F CA -1.127 56.858 58.000 -0.025 0.000 1.049 212 F CB 0.851 39.952 39.000 0.168 0.000 1.139 212 F HN 0.643 nan 8.300 nan 0.000 0.479 213 F N 5.153 124.556 119.950 -0.911 0.000 2.643 213 F HA 0.798 5.322 4.527 -0.005 0.000 0.314 213 F C -1.974 173.374 175.800 -0.753 0.000 1.096 213 F CA -1.671 55.952 58.000 -0.628 0.000 0.953 213 F CB 1.280 40.059 39.000 -0.368 0.000 1.345 213 F HN 0.276 nan 8.300 nan 0.000 0.468 214 I N 2.575 122.975 120.570 -0.282 0.000 2.466 214 I HA 0.573 4.740 4.170 -0.005 0.000 0.289 214 I C -0.722 175.412 176.117 0.029 0.000 1.026 214 I CA -0.541 60.605 61.300 -0.256 0.000 1.078 214 I CB 2.033 39.913 38.000 -0.201 0.000 1.249 214 I HN 0.928 nan 8.210 nan 0.000 0.429 215 S N 4.548 120.281 115.700 0.056 0.000 2.732 215 S HA 0.511 4.977 4.470 -0.005 0.000 0.293 215 S C -0.769 173.870 174.600 0.065 0.000 1.159 215 S CA -1.055 57.209 58.200 0.106 0.000 0.847 215 S CB 1.699 65.010 63.200 0.185 0.000 1.169 215 S HN 0.652 nan 8.310 nan 0.000 0.501 216 N N 0.472 119.206 118.700 0.058 0.000 2.416 216 N HA 0.094 4.831 4.740 -0.005 0.000 0.246 216 N C 1.266 176.794 175.510 0.030 0.000 1.260 216 N CA -0.323 52.757 53.050 0.049 0.000 0.897 216 N CB 0.214 38.723 38.487 0.036 0.000 1.110 216 N HN 0.721 nan 8.380 nan 0.000 0.439 217 I N -0.226 120.358 120.570 0.023 0.000 2.248 217 I HA -0.288 3.879 4.170 -0.005 0.000 0.248 217 I C 1.004 177.095 176.117 -0.043 0.000 1.107 217 I CA 1.489 62.782 61.300 -0.011 0.000 1.373 217 I CB -0.525 37.458 38.000 -0.029 0.000 1.055 217 I HN 0.580 nan 8.210 nan 0.000 0.418 218 D N 0.600 120.977 120.400 -0.039 0.000 2.561 218 D HA 0.037 4.674 4.640 -0.005 0.000 0.232 218 D C 0.479 176.752 176.300 -0.044 0.000 1.198 218 D CA -0.112 53.857 54.000 -0.053 0.000 0.826 218 D CB -0.021 40.747 40.800 -0.054 0.000 0.992 218 D HN 0.032 nan 8.370 nan 0.000 0.490 219 S N 0.234 115.917 115.700 -0.028 0.000 2.580 219 S HA 0.462 4.929 4.470 -0.005 0.000 0.274 219 S C -0.019 174.546 174.600 -0.059 0.000 1.329 219 S CA -0.369 57.807 58.200 -0.039 0.000 1.036 219 S CB 0.436 63.630 63.200 -0.011 0.000 0.919 219 S HN 0.438 nan 8.310 nan 0.000 0.515 220 S N 3.600 119.243 115.700 -0.096 0.000 2.579 220 S HA 0.535 5.002 4.470 -0.005 0.000 0.272 220 S C -0.608 173.902 174.600 -0.150 0.000 1.141 220 S CA -1.006 57.131 58.200 -0.105 0.000 0.843 220 S CB 0.460 63.611 63.200 -0.082 0.000 1.122 220 S HN 0.695 nan 8.310 nan 0.000 0.468 221 I N 2.271 122.750 120.570 -0.152 0.000 2.742 221 I HA 0.143 4.310 4.170 -0.005 0.000 0.287 221 I C -2.152 173.881 176.117 -0.139 0.000 1.186 221 I CA -1.141 60.053 61.300 -0.176 0.000 1.417 221 I CB -0.199 37.712 38.000 -0.148 0.000 1.377 221 I HN 0.430 nan 8.210 nan 0.000 0.556 222 P HA 0.068 nan 4.420 nan 0.000 0.269 222 P C -0.670 176.581 177.300 -0.082 0.000 1.209 222 P CA -0.197 62.840 63.100 -0.104 0.000 0.776 222 P CB 0.512 32.150 31.700 -0.104 0.000 0.876 223 S N 1.556 117.220 115.700 -0.061 0.000 2.549 223 S HA 0.345 4.812 4.470 -0.005 0.000 0.286 223 S C 1.547 176.121 174.600 -0.045 0.000 1.314 223 S CA 0.558 58.728 58.200 -0.051 0.000 1.062 223 S CB -0.155 63.021 63.200 -0.040 0.000 0.865 223 S HN 0.937 nan 8.310 nan 0.000 0.498 224 G N 1.922 110.695 108.800 -0.045 0.000 2.189 224 G HA2 -0.344 3.612 3.960 -0.005 0.000 0.267 224 G HA3 -0.344 3.612 3.960 -0.005 0.000 0.267 224 G C 0.589 175.465 174.900 -0.039 0.000 0.975 224 G CA 0.395 45.472 45.100 -0.039 0.000 0.644 224 G HN 1.304 nan 8.290 nan 0.000 0.537 225 S N 0.740 116.409 115.700 -0.051 0.000 2.967 225 S HA 0.415 4.881 4.470 -0.005 0.000 0.254 225 S C 1.093 175.659 174.600 -0.056 0.000 1.089 225 S CA 0.866 59.035 58.200 -0.052 0.000 1.183 225 S CB -0.589 62.562 63.200 -0.082 0.000 0.848 225 S HN 1.325 nan 8.310 nan 0.000 0.477 226 T N -2.088 112.437 114.554 -0.049 0.000 2.771 226 T HA 0.681 5.028 4.350 -0.005 0.000 0.290 226 T C 1.348 176.026 174.700 -0.036 0.000 1.005 226 T CA -0.134 61.936 62.100 -0.051 0.000 0.944 226 T CB -0.003 68.832 68.868 -0.055 0.000 1.147 226 T HN 1.164 nan 8.240 nan 0.000 0.534 227 G N 1.763 110.539 108.800 -0.040 0.000 2.611 227 G HA2 -0.410 3.547 3.960 -0.005 0.000 0.301 227 G HA3 -0.410 3.547 3.960 -0.005 0.000 0.301 227 G C 0.824 175.732 174.900 0.013 0.000 1.233 227 G CA 1.063 46.145 45.100 -0.030 0.000 0.993 227 G HN 1.246 nan 8.290 nan 0.000 0.553 228 R N 0.592 121.118 120.500 0.042 0.000 2.293 228 R HA 0.219 4.556 4.340 -0.005 0.000 0.219 228 R C 2.274 178.629 176.300 0.092 0.000 1.091 228 R CA 1.826 57.979 56.100 0.089 0.000 1.004 228 R CB -0.414 29.950 30.300 0.107 0.000 0.865 228 R HN 0.477 nan 8.270 nan 0.000 0.469 229 L N 0.980 122.245 121.223 0.070 0.000 2.591 229 L HA 0.200 4.537 4.340 -0.005 0.000 0.228 229 L C 0.619 177.530 176.870 0.068 0.000 1.133 229 L CA -0.002 54.904 54.840 0.110 0.000 0.880 229 L CB -0.286 41.821 42.059 0.081 0.000 1.033 229 L HN 0.212 nan 8.230 nan 0.000 0.450 230 L N 0.478 121.713 121.223 0.021 0.000 4.312 230 L HA -0.331 4.006 4.340 -0.005 0.000 0.427 230 L C 1.229 178.014 176.870 -0.142 0.000 1.149 230 L CA 0.505 55.323 54.840 -0.036 0.000 0.978 230 L CB -2.332 39.730 42.059 0.005 0.000 1.963 230 L HN 0.592 nan 8.230 nan 0.000 0.970 231 G N -1.211 107.494 108.800 -0.159 0.000 2.143 231 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.248 231 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.248 231 G C 0.591 175.244 174.900 -0.412 0.000 0.991 231 G CA 0.542 45.498 45.100 -0.241 0.000 0.689 231 G HN 0.419 nan 8.290 nan 0.000 0.522 232 L N -2.197 118.731 121.223 -0.492 0.000 2.445 232 L HA 0.488 4.825 4.340 -0.005 0.000 0.207 232 L C 0.832 177.090 176.870 -1.019 0.000 1.053 232 L CA 0.195 54.480 54.840 -0.924 0.000 0.841 232 L CB 0.115 41.414 42.059 -1.266 0.000 1.074 232 L HN 0.120 nan 8.230 nan 0.000 0.479 233 F N 0.066 119.938 119.950 -0.131 0.000 2.538 233 F HA 0.399 4.923 4.527 -0.005 0.000 0.325 233 F C -1.612 174.143 175.800 -0.074 0.000 1.066 233 F CA -2.263 55.683 58.000 -0.090 0.000 0.946 233 F CB 0.365 39.327 39.000 -0.063 0.000 1.199 233 F HN -0.274 nan 8.300 nan 0.000 0.473 234 P HA 0.027 nan 4.420 nan 0.000 0.231 234 P C -0.803 176.529 177.300 0.053 0.000 1.168 234 P CA 0.971 64.099 63.100 0.046 0.000 0.779 234 P CB 0.277 31.995 31.700 0.029 0.000 0.844 235 D N -1.799 118.652 120.400 0.085 0.000 2.768 235 D HA 0.384 5.021 4.640 -0.005 0.000 0.327 235 D C -0.632 175.688 176.300 0.034 0.000 1.302 235 D CA -0.899 53.128 54.000 0.045 0.000 0.897 235 D CB -0.190 40.623 40.800 0.022 0.000 1.420 235 D HN -0.181 nan 8.370 nan 0.000 0.494 236 A N -0.365 122.454 122.820 -0.002 0.000 2.577 236 A HA 0.285 4.602 4.320 -0.005 0.000 0.280 236 A C -0.006 177.538 177.584 -0.066 0.000 1.331 236 A CA -0.471 51.545 52.037 -0.035 0.000 0.935 236 A CB -1.387 17.603 19.000 -0.017 0.000 1.082 236 A HN 0.419 nan 8.150 nan 0.000 0.525 237 N N 0.000 118.659 118.700 -0.068 0.000 1.763 237 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667