REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1joj_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.052 52.037 0.026 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 D N 1.004 121.420 120.400 0.027 0.000 2.332 2 D HA 0.555 5.196 4.640 0.000 0.000 0.252 2 D C -0.817 175.518 176.300 0.059 0.000 1.050 2 D CA 0.210 54.229 54.000 0.032 0.000 0.970 2 D CB 1.165 41.967 40.800 0.004 0.000 1.141 2 D HN 0.314 nan 8.370 nan 0.000 0.485 3 T N 1.393 115.990 114.554 0.072 0.000 2.753 3 T HA 0.384 4.735 4.350 0.000 0.000 0.297 3 T C 0.172 174.932 174.700 0.100 0.000 0.981 3 T CA -0.566 61.591 62.100 0.095 0.000 0.956 3 T CB 0.392 69.320 68.868 0.101 0.000 0.936 3 T HN 0.119 nan 8.240 nan 0.000 0.463 4 I N 3.461 124.107 120.570 0.126 0.000 2.493 4 I HA 0.565 4.735 4.170 0.000 0.000 0.298 4 I C -0.308 175.912 176.117 0.171 0.000 0.998 4 I CA -1.049 60.326 61.300 0.125 0.000 1.137 4 I CB 1.983 39.989 38.000 0.010 0.000 1.310 4 I HN 0.294 nan 8.210 nan 0.000 0.445 5 V N 4.449 124.449 119.914 0.143 0.000 2.567 5 V HA 0.795 4.916 4.120 0.000 0.000 0.298 5 V C -0.222 175.960 176.094 0.146 0.000 1.047 5 V CA -0.464 61.923 62.300 0.144 0.000 0.880 5 V CB 1.642 33.528 31.823 0.104 0.000 1.009 5 V HN 0.935 nan 8.190 nan 0.000 0.429 6 A N 4.041 126.976 122.820 0.191 0.000 2.556 6 A HA 0.938 5.258 4.320 0.000 0.000 0.294 6 A C -1.396 176.324 177.584 0.227 0.000 1.091 6 A CA -0.652 51.505 52.037 0.200 0.000 0.704 6 A CB 2.320 21.424 19.000 0.175 0.000 1.300 6 A HN 0.651 nan 8.150 nan 0.000 0.406 7 V N 2.385 122.467 119.914 0.279 0.000 2.313 7 V HA 0.365 4.486 4.120 0.000 0.000 0.278 7 V C -0.121 176.085 176.094 0.187 0.000 1.017 7 V CA -0.327 62.123 62.300 0.249 0.000 0.823 7 V CB 0.869 32.890 31.823 0.330 0.000 1.010 7 V HN 0.975 nan 8.190 nan 0.000 0.443 8 E N 5.192 125.458 120.200 0.110 0.000 2.231 8 E HA 0.637 4.988 4.350 0.000 0.000 0.277 8 E C -1.249 175.311 176.600 -0.067 0.000 0.999 8 E CA -0.961 55.467 56.400 0.046 0.000 0.827 8 E CB 1.822 31.561 29.700 0.066 0.000 1.101 8 E HN 0.348 nan 8.360 nan 0.000 0.393 9 L N 3.116 124.255 121.223 -0.139 0.000 2.360 9 L HA 0.224 4.565 4.340 0.000 0.000 0.265 9 L C -0.593 176.237 176.870 -0.067 0.000 1.066 9 L CA -0.285 54.347 54.840 -0.345 0.000 0.929 9 L CB 0.587 42.315 42.059 -0.552 0.000 1.306 9 L HN 0.614 nan 8.230 nan 0.000 0.434 10 D N 0.685 121.022 120.400 -0.105 0.000 2.325 10 D HA 0.090 4.731 4.640 0.000 0.000 0.251 10 D C 1.268 177.596 176.300 0.046 0.000 1.196 10 D CA 0.179 54.094 54.000 -0.143 0.000 0.866 10 D CB 1.352 41.790 40.800 -0.602 0.000 1.101 10 D HN 0.583 nan 8.370 nan 0.000 0.476 11 T N 0.932 115.581 114.554 0.159 0.000 3.051 11 T HA 0.022 4.373 4.350 0.000 0.000 0.255 11 T C 0.825 175.638 174.700 0.189 0.000 1.085 11 T CA 0.158 62.358 62.100 0.166 0.000 1.109 11 T CB 0.021 68.978 68.868 0.147 0.000 0.921 11 T HN 0.455 nan 8.240 nan 0.000 0.488 12 Y N 2.941 123.262 120.300 0.035 0.000 2.376 12 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 12 Y C -2.772 173.169 175.900 0.068 0.000 0.965 12 Y CA -3.364 54.756 58.100 0.033 0.000 1.078 12 Y CB 2.319 40.800 38.460 0.034 0.000 1.193 12 Y HN -0.065 nan 8.280 nan 0.000 0.452 13 P HA 0.128 nan 4.420 nan 0.000 0.274 13 P C -1.620 175.419 177.300 -0.435 0.000 1.470 13 P CA -0.148 62.882 63.100 -0.118 0.000 1.001 13 P CB 0.124 31.816 31.700 -0.014 0.000 1.332 14 N N 1.715 120.200 118.700 -0.358 0.000 3.083 14 N HA 0.044 4.784 4.740 0.000 0.000 0.260 14 N C 1.670 177.060 175.510 -0.200 0.000 1.163 14 N CA -0.181 52.666 53.050 -0.337 0.000 1.060 14 N CB 0.279 38.619 38.487 -0.246 0.000 1.345 14 N HN 0.349 nan 8.380 nan 0.000 0.515 15 T N -2.082 112.361 114.554 -0.186 0.000 2.803 15 T HA -0.238 4.113 4.350 0.000 0.000 0.269 15 T C 1.294 175.926 174.700 -0.113 0.000 1.052 15 T CA 1.188 63.201 62.100 -0.144 0.000 1.136 15 T CB -0.214 68.582 68.868 -0.120 0.000 0.864 15 T HN 0.395 nan 8.240 nan 0.000 0.467 16 D N 2.456 122.795 120.400 -0.103 0.000 2.411 16 D HA -0.106 4.534 4.640 0.000 0.000 0.226 16 D C 1.388 177.643 176.300 -0.075 0.000 0.988 16 D CA 0.762 54.717 54.000 -0.076 0.000 0.938 16 D CB -0.718 40.044 40.800 -0.064 0.000 0.883 16 D HN 0.860 nan 8.370 nan 0.000 0.525 17 I N -6.574 113.942 120.570 -0.090 0.000 3.297 17 I HA 0.575 4.745 4.170 0.000 0.000 0.321 17 I C 0.911 176.969 176.117 -0.098 0.000 1.503 17 I CA -0.285 60.964 61.300 -0.085 0.000 0.929 17 I CB 0.895 38.848 38.000 -0.078 0.000 1.531 17 I HN -0.019 nan 8.210 nan 0.000 0.599 18 G N 0.688 109.423 108.800 -0.108 0.000 2.279 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.223 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.223 18 G C -0.068 174.728 174.900 -0.175 0.000 1.015 18 G CA 0.166 45.191 45.100 -0.125 0.000 0.621 18 G HN 0.478 nan 8.290 nan 0.000 0.506 19 D N 3.498 123.791 120.400 -0.177 0.000 2.571 19 D HA 0.348 4.988 4.640 0.000 0.000 0.231 19 D C -1.386 174.671 176.300 -0.405 0.000 1.133 19 D CA -0.241 53.596 54.000 -0.271 0.000 0.862 19 D CB 0.993 41.724 40.800 -0.113 0.000 1.179 19 D HN 0.280 nan 8.370 nan 0.000 0.474 20 P HA 0.072 nan 4.420 nan 0.000 0.274 20 P C -0.404 176.433 177.300 -0.772 0.000 1.246 20 P CA -0.455 62.165 63.100 -0.801 0.000 0.795 20 P CB 0.509 31.504 31.700 -1.175 0.000 1.006 21 S N 0.511 115.802 115.700 -0.683 0.000 3.227 21 S HA 0.211 4.682 4.470 0.000 0.000 0.249 21 S C -0.271 174.261 174.600 -0.114 0.000 1.322 21 S CA -0.024 58.009 58.200 -0.278 0.000 1.253 21 S CB -1.695 61.475 63.200 -0.049 0.000 1.076 21 S HN 0.464 nan 8.310 nan 0.000 0.471 22 Y N -4.233 116.130 120.300 0.105 0.000 2.717 22 Y HA 0.457 5.007 4.550 0.000 0.000 0.345 22 Y C -3.702 172.379 175.900 0.301 0.000 1.187 22 Y CA -2.970 55.221 58.100 0.152 0.000 1.128 22 Y CB -0.324 38.198 38.460 0.103 0.000 1.360 22 Y HN -0.165 nan 8.280 nan 0.000 0.467 23 P HA 0.161 nan 4.420 nan 0.000 0.265 23 P C -0.717 176.939 177.300 0.593 0.000 1.187 23 P CA 0.924 64.229 63.100 0.342 0.000 0.766 23 P CB 0.213 31.946 31.700 0.054 0.000 0.820 24 H N 1.034 120.405 119.070 0.502 0.000 2.960 24 H HA 0.550 5.106 4.556 0.000 0.000 0.323 24 H C -1.117 174.384 175.328 0.289 0.000 1.326 24 H CA -0.980 55.339 56.048 0.451 0.000 1.124 24 H CB 0.627 30.577 29.762 0.313 0.000 1.853 24 H HN 0.142 nan 8.280 nan 0.000 0.536 25 I N 0.419 121.124 120.570 0.224 0.000 2.493 25 I HA 0.651 4.821 4.170 0.000 0.000 0.298 25 I C 0.336 176.534 176.117 0.135 0.000 0.998 25 I CA -0.667 60.628 61.300 -0.009 0.000 1.137 25 I CB 2.080 40.007 38.000 -0.121 0.000 1.310 25 I HN 0.816 nan 8.210 nan 0.000 0.445 26 G N 5.144 114.003 108.800 0.098 0.000 2.692 26 G HA2 0.733 4.693 3.960 0.000 0.000 0.291 26 G HA3 0.733 4.693 3.960 0.000 0.000 0.291 26 G C -1.469 173.486 174.900 0.091 0.000 1.423 26 G CA -0.538 44.634 45.100 0.120 0.000 0.843 26 G HN 0.453 nan 8.290 nan 0.000 0.486 27 I N 1.613 122.215 120.570 0.053 0.000 2.382 27 I HA 0.270 4.440 4.170 0.000 0.000 0.285 27 I C -1.087 175.019 176.117 -0.018 0.000 1.007 27 I CA -0.764 60.566 61.300 0.050 0.000 1.142 27 I CB 1.852 39.882 38.000 0.051 0.000 1.289 27 I HN 0.235 nan 8.210 nan 0.000 0.453 28 D N 7.795 128.231 120.400 0.060 0.000 2.233 28 D HA 0.413 5.054 4.640 0.000 0.000 0.240 28 D C -0.303 176.044 176.300 0.078 0.000 1.074 28 D CA -0.240 53.788 54.000 0.045 0.000 0.838 28 D CB 2.729 43.638 40.800 0.181 0.000 1.124 28 D HN 0.179 nan 8.370 nan 0.000 0.475 29 I N 2.230 122.801 120.570 0.001 0.000 2.464 29 I HA 0.090 4.260 4.170 0.000 0.000 0.277 29 I C 0.682 176.828 176.117 0.048 0.000 1.040 29 I CA -0.516 60.816 61.300 0.053 0.000 1.153 29 I CB 0.662 38.685 38.000 0.038 0.000 1.274 29 I HN 0.446 nan 8.210 nan 0.000 0.469 30 K N 1.593 122.078 120.400 0.142 0.000 3.193 30 K HA -0.199 4.121 4.320 0.000 0.000 0.294 30 K C 0.235 176.824 176.600 -0.018 0.000 1.185 30 K CA 0.995 57.373 56.287 0.152 0.000 0.866 30 K CB -0.901 31.654 32.500 0.092 0.000 1.227 30 K HN 0.586 nan 8.250 nan 0.000 0.467 31 S N -0.893 114.621 115.700 -0.309 0.000 2.535 31 S HA 0.308 4.778 4.470 0.000 0.000 0.272 31 S C 0.171 174.085 174.600 -1.143 0.000 1.149 31 S CA -0.411 57.372 58.200 -0.694 0.000 0.888 31 S CB 2.227 65.230 63.200 -0.329 0.000 1.110 31 S HN 0.086 nan 8.310 nan 0.000 0.463 32 V N 4.053 123.166 119.914 -1.336 0.000 3.141 32 V HA 0.201 4.321 4.120 0.000 0.000 0.265 32 V C 0.894 176.786 176.094 -0.336 0.000 1.126 32 V CA 1.249 63.054 62.300 -0.824 0.000 1.141 32 V CB -0.569 31.010 31.823 -0.408 0.000 0.743 32 V HN 0.694 nan 8.190 nan 0.000 0.492 33 R N 1.463 121.777 120.500 -0.311 0.000 2.608 33 R HA 0.268 4.608 4.340 0.000 0.000 0.277 33 R C 0.490 176.691 176.300 -0.166 0.000 1.341 33 R CA -0.066 55.923 56.100 -0.186 0.000 1.199 33 R CB 0.277 30.480 30.300 -0.162 0.000 1.156 33 R HN 0.351 nan 8.270 nan 0.000 0.558 34 S N 2.774 118.402 115.700 -0.120 0.000 2.715 34 S HA -0.084 4.387 4.470 0.000 0.000 0.318 34 S C 1.186 175.690 174.600 -0.160 0.000 1.242 34 S CA 0.118 58.254 58.200 -0.107 0.000 1.044 34 S CB 0.456 63.638 63.200 -0.030 0.000 0.760 34 S HN 0.449 nan 8.310 nan 0.000 0.501 35 K N 1.697 121.935 120.400 -0.271 0.000 2.365 35 K HA 0.119 4.439 4.320 0.000 0.000 0.199 35 K C 0.516 176.953 176.600 -0.271 0.000 1.045 35 K CA 0.864 56.919 56.287 -0.387 0.000 0.962 35 K CB -0.044 31.886 32.500 -0.949 0.000 0.759 35 K HN 0.563 nan 8.250 nan 0.000 0.469 36 K N 0.015 120.308 120.400 -0.178 0.000 2.589 36 K HA 0.116 4.436 4.320 0.000 0.000 0.265 36 K C -1.357 175.253 176.600 0.016 0.000 0.935 36 K CA -0.251 56.017 56.287 -0.033 0.000 0.850 36 K CB 1.599 34.132 32.500 0.055 0.000 1.372 36 K HN 0.040 nan 8.250 nan 0.000 0.420 37 T N -0.797 113.787 114.554 0.051 0.000 2.887 37 T HA 0.924 5.274 4.350 0.000 0.000 0.292 37 T C -1.214 173.572 174.700 0.143 0.000 1.087 37 T CA -0.882 61.280 62.100 0.104 0.000 1.009 37 T CB 1.950 70.850 68.868 0.054 0.000 1.203 37 T HN 0.611 nan 8.240 nan 0.000 0.518 38 A N 1.057 124.001 122.820 0.207 0.000 2.488 38 A HA 0.701 5.021 4.320 0.000 0.000 0.295 38 A C -0.425 177.337 177.584 0.297 0.000 1.045 38 A CA -0.967 51.190 52.037 0.201 0.000 0.703 38 A CB 1.322 20.402 19.000 0.133 0.000 1.271 38 A HN 1.010 nan 8.150 nan 0.000 0.400 39 K N 0.639 121.179 120.400 0.233 0.000 2.561 39 K HA 0.115 4.436 4.320 0.000 0.000 0.280 39 K C -0.928 175.835 176.600 0.273 0.000 0.975 39 K CA 0.962 57.334 56.287 0.142 0.000 1.024 39 K CB 0.296 32.657 32.500 -0.230 0.000 0.883 39 K HN 0.673 nan 8.250 nan 0.000 0.496 40 W N 5.524 126.875 121.300 0.084 0.000 2.687 40 W HA 0.279 4.939 4.660 0.000 0.000 0.328 40 W C -1.178 175.336 176.519 -0.009 0.000 1.012 40 W CA -0.961 56.400 57.345 0.027 0.000 1.262 40 W CB 0.600 30.091 29.460 0.052 0.000 1.331 40 W HN 0.516 nan 8.180 nan 0.000 0.433 41 N N 7.244 125.850 118.700 -0.157 0.000 2.971 41 N HA -0.018 4.722 4.740 0.000 0.000 0.294 41 N C 0.578 175.714 175.510 -0.623 0.000 1.210 41 N CA -0.081 52.785 53.050 -0.306 0.000 1.157 41 N CB 0.317 38.711 38.487 -0.155 0.000 1.450 41 N HN 0.370 nan 8.380 nan 0.000 0.527 42 M N 1.582 120.565 119.600 -1.028 0.000 2.250 42 M HA -0.069 4.412 4.480 0.000 0.000 0.337 42 M C -0.412 175.651 176.300 -0.394 0.000 1.161 42 M CA 0.968 55.584 55.300 -1.139 0.000 1.088 42 M CB 0.240 32.042 32.600 -1.330 0.000 1.639 42 M HN 0.356 nan 8.290 nan 0.000 0.447 43 Q N 3.727 123.543 119.800 0.027 0.000 2.394 43 Q HA 0.235 4.575 4.340 0.000 0.000 0.261 43 Q C -0.785 175.350 176.000 0.225 0.000 1.023 43 Q CA -0.693 55.253 55.803 0.238 0.000 0.720 43 Q CB 0.815 29.830 28.738 0.462 0.000 1.241 43 Q HN 0.649 nan 8.270 nan 0.000 0.483 44 N N 1.332 120.078 118.700 0.077 0.000 2.301 44 N HA -0.068 4.672 4.740 0.000 0.000 0.267 44 N C 1.053 176.598 175.510 0.058 0.000 1.304 44 N CA 2.279 55.364 53.050 0.057 0.000 0.851 44 N CB 0.322 38.815 38.487 0.010 0.000 1.070 44 N HN 0.876 nan 8.380 nan 0.000 0.483 45 G N 2.353 111.193 108.800 0.067 0.000 2.217 45 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 45 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 45 G C -0.288 174.599 174.900 -0.021 0.000 0.990 45 G CA 0.306 45.419 45.100 0.021 0.000 0.627 45 G HN 0.631 nan 8.290 nan 0.000 0.522 46 K N 0.668 121.033 120.400 -0.058 0.000 2.138 46 K HA 0.665 4.985 4.320 0.000 0.000 0.263 46 K C 0.180 176.542 176.600 -0.395 0.000 0.965 46 K CA -0.789 55.368 56.287 -0.217 0.000 0.868 46 K CB 2.432 34.767 32.500 -0.274 0.000 1.083 46 K HN 0.106 nan 8.250 nan 0.000 0.443 47 V N 1.943 121.627 119.914 -0.383 0.000 2.488 47 V HA 0.340 4.460 4.120 0.000 0.000 0.277 47 V C 0.844 176.510 176.094 -0.713 0.000 1.046 47 V CA -0.048 62.000 62.300 -0.420 0.000 0.986 47 V CB 0.987 32.672 31.823 -0.230 0.000 0.989 47 V HN 0.900 nan 8.190 nan 0.000 0.475 48 G N 3.324 111.538 108.800 -0.976 0.000 2.685 48 G HA2 0.703 4.663 3.960 0.000 0.000 0.298 48 G HA3 0.703 4.663 3.960 0.000 0.000 0.298 48 G C -0.838 173.586 174.900 -0.794 0.000 1.277 48 G CA -0.485 44.047 45.100 -0.947 0.000 0.986 48 G HN 0.561 nan 8.290 nan 0.000 0.487 49 T N -0.208 114.183 114.554 -0.272 0.000 2.876 49 T HA 0.695 5.045 4.350 0.000 0.000 0.289 49 T C -0.334 174.382 174.700 0.027 0.000 1.014 49 T CA -0.103 61.927 62.100 -0.116 0.000 0.986 49 T CB 1.692 70.556 68.868 -0.007 0.000 1.021 49 T HN 0.976 nan 8.240 nan 0.000 0.458 50 A N 2.424 125.119 122.820 -0.208 0.000 2.365 50 A HA 0.753 5.073 4.320 0.000 0.000 0.318 50 A C -1.098 176.327 177.584 -0.266 0.000 1.091 50 A CA -0.601 51.243 52.037 -0.322 0.000 0.763 50 A CB 0.999 19.422 19.000 -0.961 0.000 1.248 50 A HN 0.876 nan 8.150 nan 0.000 0.442 51 H N 1.888 120.889 119.070 -0.115 0.000 2.924 51 H HA 0.467 5.023 4.556 0.000 0.000 0.333 51 H C -1.648 173.677 175.328 -0.005 0.000 0.979 51 H CA -0.204 55.817 56.048 -0.044 0.000 1.326 51 H CB 1.379 31.125 29.762 -0.026 0.000 1.600 51 H HN 0.522 nan 8.280 nan 0.000 0.520 52 I N 5.950 126.570 120.570 0.084 0.000 2.433 52 I HA 0.336 4.506 4.170 0.000 0.000 0.292 52 I C 0.274 176.464 176.117 0.122 0.000 1.001 52 I CA -0.510 60.871 61.300 0.136 0.000 1.119 52 I CB 1.601 39.698 38.000 0.161 0.000 1.289 52 I HN 0.387 nan 8.210 nan 0.000 0.438 53 I N 2.946 123.552 120.570 0.061 0.000 2.865 53 I HA 0.732 4.903 4.170 0.000 0.000 0.302 53 I C -1.753 174.258 176.117 -0.177 0.000 1.140 53 I CA -1.047 60.194 61.300 -0.098 0.000 1.021 53 I CB 2.598 40.569 38.000 -0.049 0.000 1.233 53 I HN 0.608 nan 8.210 nan 0.000 0.427 54 Y N 3.733 123.683 120.300 -0.584 0.000 2.521 54 Y HA 0.524 5.075 4.550 0.000 0.000 0.328 54 Y C -2.010 173.666 175.900 -0.373 0.000 1.151 54 Y CA -0.687 57.112 58.100 -0.502 0.000 1.054 54 Y CB 1.876 39.890 38.460 -0.744 0.000 1.338 54 Y HN 0.956 nan 8.280 nan 0.000 0.453 55 N N 0.508 118.635 118.700 -0.954 0.000 2.264 55 N HA 0.333 5.074 4.740 0.000 0.000 0.288 55 N C -0.488 174.554 175.510 -0.781 0.000 1.094 55 N CA -0.227 52.449 53.050 -0.624 0.000 0.817 55 N CB 1.910 40.196 38.487 -0.335 0.000 1.604 55 N HN 0.461 nan 8.380 nan 0.000 0.473 56 S N 0.192 115.665 115.700 -0.379 0.000 2.481 56 S HA -0.088 4.382 4.470 0.000 0.000 0.231 56 S C 1.328 175.824 174.600 -0.173 0.000 0.996 56 S CA 0.765 58.842 58.200 -0.206 0.000 0.942 56 S CB -0.484 62.711 63.200 -0.008 0.000 0.768 56 S HN 0.385 nan 8.310 nan 0.000 0.520 57 V N 2.355 122.160 119.914 -0.181 0.000 2.379 57 V HA -0.089 4.032 4.120 0.000 0.000 0.245 57 V C 2.055 178.065 176.094 -0.140 0.000 1.044 57 V CA 1.921 64.142 62.300 -0.132 0.000 1.036 57 V CB -0.539 31.214 31.823 -0.117 0.000 0.664 57 V HN 0.479 nan 8.190 nan 0.000 0.453 58 D N -0.743 119.542 120.400 -0.192 0.000 2.355 58 D HA 0.069 4.709 4.640 0.000 0.000 0.206 58 D C 0.775 176.974 176.300 -0.169 0.000 1.010 58 D CA 0.078 53.981 54.000 -0.163 0.000 0.875 58 D CB 0.061 40.764 40.800 -0.161 0.000 0.966 58 D HN 0.388 nan 8.370 nan 0.000 0.512 59 K N 0.778 121.018 120.400 -0.267 0.000 3.148 59 K HA -0.232 4.088 4.320 0.000 0.000 0.267 59 K C 0.202 176.791 176.600 -0.018 0.000 0.996 59 K CA 0.335 56.529 56.287 -0.155 0.000 0.737 59 K CB -1.231 31.258 32.500 -0.017 0.000 1.308 59 K HN 0.156 nan 8.250 nan 0.000 0.470 60 R N 1.408 121.842 120.500 -0.111 0.000 2.451 60 R HA 0.330 4.671 4.340 0.000 0.000 0.307 60 R C -1.315 175.084 176.300 0.164 0.000 0.965 60 R CA -0.874 55.246 56.100 0.034 0.000 0.865 60 R CB 0.924 31.202 30.300 -0.036 0.000 1.174 60 R HN 0.126 nan 8.270 nan 0.000 0.455 61 L N 3.402 124.820 121.223 0.325 0.000 2.264 61 L HA 0.448 4.788 4.340 0.000 0.000 0.289 61 L C -1.202 175.803 176.870 0.225 0.000 1.044 61 L CA 0.402 55.458 54.840 0.359 0.000 0.807 61 L CB 1.650 43.935 42.059 0.376 0.000 1.192 61 L HN 0.597 nan 8.230 nan 0.000 0.425 62 S N 3.554 119.350 115.700 0.161 0.000 2.542 62 S HA 0.956 5.426 4.470 0.000 0.000 0.293 62 S C -0.807 173.865 174.600 0.121 0.000 1.089 62 S CA -0.481 57.792 58.200 0.121 0.000 0.961 62 S CB 1.852 65.091 63.200 0.066 0.000 1.062 62 S HN 0.888 nan 8.310 nan 0.000 0.483 63 A N 1.621 124.506 122.820 0.108 0.000 2.435 63 A HA 0.875 5.195 4.320 0.000 0.000 0.304 63 A C -1.354 176.267 177.584 0.061 0.000 1.064 63 A CA -0.726 51.371 52.037 0.099 0.000 0.727 63 A CB 1.288 20.352 19.000 0.106 0.000 1.284 63 A HN 0.661 nan 8.150 nan 0.000 0.415 64 V N 1.515 121.468 119.914 0.064 0.000 2.623 64 V HA 0.578 4.698 4.120 0.000 0.000 0.304 64 V C -0.724 175.394 176.094 0.039 0.000 1.054 64 V CA -0.573 61.754 62.300 0.044 0.000 0.882 64 V CB 1.524 33.370 31.823 0.038 0.000 1.002 64 V HN 0.720 nan 8.190 nan 0.000 0.424 65 V N 3.697 123.614 119.914 0.004 0.000 2.540 65 V HA 0.893 5.013 4.120 0.000 0.000 0.302 65 V C -0.008 176.164 176.094 0.131 0.000 1.035 65 V CA -0.179 62.140 62.300 0.032 0.000 0.873 65 V CB 1.942 33.639 31.823 -0.209 0.000 0.992 65 V HN 1.098 nan 8.190 nan 0.000 0.428 66 S N 3.890 119.732 115.700 0.236 0.000 2.671 66 S HA 0.774 5.244 4.470 0.000 0.000 0.277 66 S C -1.569 173.333 174.600 0.503 0.000 1.165 66 S CA -0.762 57.592 58.200 0.255 0.000 0.822 66 S CB 1.875 65.169 63.200 0.155 0.000 1.150 66 S HN 0.509 nan 8.310 nan 0.000 0.479 67 Y N -0.027 120.330 120.300 0.096 0.000 2.512 67 Y HA 0.490 5.040 4.550 0.000 0.000 0.348 67 Y C -2.573 173.343 175.900 0.027 0.000 0.990 67 Y CA -2.878 55.251 58.100 0.048 0.000 1.033 67 Y CB 2.400 40.902 38.460 0.069 0.000 1.259 67 Y HN 0.455 nan 8.280 nan 0.000 0.461 68 P HA -0.064 nan 4.420 nan 0.000 0.260 68 P C -0.778 176.570 177.300 0.080 0.000 1.172 68 P CA 1.020 64.160 63.100 0.066 0.000 0.760 68 P CB 0.066 31.773 31.700 0.013 0.000 0.773 69 N N -0.211 118.526 118.700 0.062 0.000 2.735 69 N HA -0.150 4.591 4.740 0.000 0.000 0.248 69 N C -0.227 175.321 175.510 0.064 0.000 1.083 69 N CA 0.352 53.433 53.050 0.052 0.000 0.703 69 N CB -1.230 37.280 38.487 0.038 0.000 1.005 69 N HN 0.537 nan 8.380 nan 0.000 0.550 70 A N -0.323 122.547 122.820 0.084 0.000 2.569 70 A HA 0.635 4.955 4.320 0.000 0.000 0.290 70 A C -0.939 176.685 177.584 0.066 0.000 1.136 70 A CA -0.699 51.385 52.037 0.078 0.000 0.710 70 A CB 1.305 20.375 19.000 0.117 0.000 1.303 70 A HN 0.119 nan 8.150 nan 0.000 0.413 71 D N 0.553 120.980 120.400 0.044 0.000 2.360 71 D HA 0.473 5.113 4.640 0.000 0.000 0.242 71 D C 0.574 176.908 176.300 0.056 0.000 1.184 71 D CA 0.964 54.988 54.000 0.041 0.000 0.930 71 D CB 0.782 41.598 40.800 0.026 0.000 1.161 71 D HN 0.645 nan 8.370 nan 0.000 0.447 72 S N -0.438 115.297 115.700 0.058 0.000 2.607 72 S HA 0.825 5.295 4.470 0.000 0.000 0.303 72 S C -0.756 173.887 174.600 0.071 0.000 1.086 72 S CA -1.061 57.183 58.200 0.075 0.000 0.995 72 S CB 1.862 65.100 63.200 0.063 0.000 1.084 72 S HN 0.494 nan 8.310 nan 0.000 0.507 73 A N 1.187 124.058 122.820 0.084 0.000 2.325 73 A HA 0.829 5.149 4.320 0.000 0.000 0.333 73 A C -0.158 177.451 177.584 0.041 0.000 1.155 73 A CA -0.693 51.390 52.037 0.076 0.000 0.814 73 A CB 0.985 20.057 19.000 0.120 0.000 1.206 73 A HN 0.829 nan 8.150 nan 0.000 0.482 74 T N 0.568 115.149 114.554 0.046 0.000 2.912 74 T HA 0.609 4.959 4.350 0.000 0.000 0.299 74 T C -1.300 173.434 174.700 0.058 0.000 1.052 74 T CA -0.449 61.676 62.100 0.042 0.000 0.996 74 T CB 1.587 70.476 68.868 0.035 0.000 1.070 74 T HN 1.100 nan 8.240 nan 0.000 0.465 75 V N 1.804 121.758 119.914 0.066 0.000 2.932 75 V HA 0.818 4.938 4.120 0.000 0.000 0.307 75 V C -1.426 174.733 176.094 0.109 0.000 1.147 75 V CA -0.253 62.101 62.300 0.090 0.000 0.951 75 V CB 2.376 34.255 31.823 0.094 0.000 1.031 75 V HN 0.985 nan 8.190 nan 0.000 0.426 76 S N 4.871 120.649 115.700 0.130 0.000 2.546 76 S HA 0.776 5.246 4.470 0.000 0.000 0.274 76 S C -1.948 172.793 174.600 0.235 0.000 1.121 76 S CA -0.474 57.818 58.200 0.154 0.000 0.887 76 S CB 1.872 65.130 63.200 0.097 0.000 1.094 76 S HN 0.862 nan 8.310 nan 0.000 0.474 77 Y N 1.279 121.630 120.300 0.084 0.000 2.479 77 Y HA 0.340 4.890 4.550 0.000 0.000 0.338 77 Y C -1.607 174.349 175.900 0.093 0.000 1.055 77 Y CA -0.831 57.317 58.100 0.080 0.000 1.023 77 Y CB 1.302 39.814 38.460 0.087 0.000 1.287 77 Y HN 0.593 nan 8.280 nan 0.000 0.447 78 D N 5.083 125.224 120.400 -0.432 0.000 2.317 78 D HA 0.393 5.034 4.640 0.000 0.000 0.252 78 D C -1.085 175.012 176.300 -0.338 0.000 1.174 78 D CA 0.379 54.212 54.000 -0.280 0.000 0.866 78 D CB 1.963 42.615 40.800 -0.246 0.000 1.127 78 D HN 0.361 nan 8.370 nan 0.000 0.467 79 V N 2.320 122.230 119.914 -0.006 0.000 2.891 79 V HA 0.149 4.269 4.120 0.000 0.000 0.304 79 V C -1.677 174.519 176.094 0.170 0.000 1.171 79 V CA -0.845 61.505 62.300 0.084 0.000 0.943 79 V CB 2.583 34.546 31.823 0.233 0.000 1.037 79 V HN 0.338 nan 8.190 nan 0.000 0.427 80 D N 5.378 125.833 120.400 0.092 0.000 2.456 80 D HA 0.321 4.962 4.640 0.000 0.000 0.219 80 D C 1.291 177.604 176.300 0.023 0.000 1.126 80 D CA -0.146 53.901 54.000 0.080 0.000 0.890 80 D CB 1.145 41.941 40.800 -0.006 0.000 1.025 80 D HN 0.609 nan 8.370 nan 0.000 0.511 81 L N 2.371 123.620 121.223 0.043 0.000 2.189 81 L HA -0.213 4.127 4.340 0.000 0.000 0.214 81 L C 1.330 178.089 176.870 -0.185 0.000 1.097 81 L CA 1.003 55.815 54.840 -0.047 0.000 0.764 81 L CB -0.221 41.785 42.059 -0.089 0.000 0.900 81 L HN 0.291 nan 8.230 nan 0.000 0.436 82 D N 0.113 120.261 120.400 -0.420 0.000 2.190 82 D HA -0.166 4.474 4.640 0.000 0.000 0.200 82 D C 1.465 177.400 176.300 -0.607 0.000 0.992 82 D CA 1.043 54.406 54.000 -1.062 0.000 0.854 82 D CB -0.227 39.999 40.800 -0.958 0.000 0.936 82 D HN 0.323 nan 8.370 nan 0.000 0.462 83 N N -0.215 118.319 118.700 -0.276 0.000 2.314 83 N HA 0.054 4.794 4.740 0.000 0.000 0.200 83 N C 0.589 176.080 175.510 -0.031 0.000 1.135 83 N CA 0.133 53.108 53.050 -0.126 0.000 0.835 83 N CB 1.509 39.950 38.487 -0.078 0.000 0.989 83 N HN 0.143 nan 8.380 nan 0.000 0.478 84 V N -0.583 119.325 119.914 -0.011 0.000 3.229 84 V HA 0.261 4.381 4.120 0.000 0.000 0.239 84 V C 0.524 176.687 176.094 0.115 0.000 1.390 84 V CA 0.330 62.666 62.300 0.059 0.000 1.231 84 V CB 0.853 32.714 31.823 0.064 0.000 1.025 84 V HN 0.010 nan 8.190 nan 0.000 0.461 85 L N 2.200 123.525 121.223 0.169 0.000 2.322 85 L HA 0.542 4.883 4.340 0.000 0.000 0.269 85 L C -2.410 174.736 176.870 0.459 0.000 1.012 85 L CA -1.873 53.126 54.840 0.266 0.000 0.815 85 L CB 1.935 44.149 42.059 0.258 0.000 1.295 85 L HN 0.051 nan 8.230 nan 0.000 0.438 86 P HA 0.042 nan 4.420 nan 0.000 0.274 86 P C -0.254 177.176 177.300 0.217 0.000 1.246 86 P CA -0.387 62.904 63.100 0.317 0.000 0.795 86 P CB 0.620 32.439 31.700 0.198 0.000 1.006 87 E N -0.077 120.013 120.200 -0.183 0.000 2.347 87 E HA -0.099 4.252 4.350 0.000 0.000 0.196 87 E C -0.487 175.808 176.600 -0.510 0.000 1.008 87 E CA 0.485 56.303 56.400 -0.970 0.000 0.852 87 E CB -0.153 28.664 29.700 -1.471 0.000 0.783 87 E HN 0.367 nan 8.360 nan 0.000 0.505 88 W N 1.062 122.279 121.300 -0.138 0.000 2.529 88 W HA 0.451 5.111 4.660 0.000 0.000 0.321 88 W C -0.291 176.218 176.519 -0.017 0.000 1.047 88 W CA -0.703 56.599 57.345 -0.073 0.000 1.216 88 W CB 1.856 31.238 29.460 -0.129 0.000 1.357 88 W HN -0.066 nan 8.180 nan 0.000 0.489 89 V N 0.129 120.160 119.914 0.195 0.000 3.080 89 V HA 0.694 4.814 4.120 0.000 0.000 0.311 89 V C -0.929 175.221 176.094 0.094 0.000 1.389 89 V CA -1.748 60.621 62.300 0.115 0.000 1.049 89 V CB 2.185 34.034 31.823 0.043 0.000 1.078 89 V HN 0.525 nan 8.190 nan 0.000 0.468 90 R N -0.173 120.332 120.500 0.008 0.000 2.744 90 R HA 0.842 5.182 4.340 0.000 0.000 0.279 90 R C -1.391 174.780 176.300 -0.215 0.000 0.977 90 R CA -0.525 55.557 56.100 -0.029 0.000 0.906 90 R CB 2.379 32.677 30.300 -0.003 0.000 1.197 90 R HN 1.017 nan 8.270 nan 0.000 0.463 91 V N -0.984 118.784 119.914 -0.244 0.000 2.715 91 V HA 1.014 5.135 4.120 0.000 0.000 0.310 91 V C 0.008 175.881 176.094 -0.369 0.000 1.054 91 V CA -0.463 61.542 62.300 -0.491 0.000 0.928 91 V CB 1.651 33.134 31.823 -0.566 0.000 1.007 91 V HN 0.927 nan 8.190 nan 0.000 0.437 92 G N 2.133 110.410 108.800 -0.872 0.000 2.606 92 G HA2 0.649 4.609 3.960 0.000 0.000 0.300 92 G HA3 0.649 4.609 3.960 0.000 0.000 0.300 92 G C -1.956 172.551 174.900 -0.655 0.000 1.360 92 G CA -1.007 43.740 45.100 -0.588 0.000 0.783 92 G HN 0.846 nan 8.290 nan 0.000 0.484 93 L N 0.773 121.777 121.223 -0.365 0.000 2.362 93 L HA 0.727 5.067 4.340 0.000 0.000 0.275 93 L C -0.054 176.793 176.870 -0.039 0.000 0.998 93 L CA -0.816 53.829 54.840 -0.326 0.000 0.820 93 L CB 2.110 43.718 42.059 -0.751 0.000 1.270 93 L HN 0.546 nan 8.230 nan 0.000 0.415 94 S N 1.930 117.598 115.700 -0.052 0.000 2.542 94 S HA 0.954 5.424 4.470 0.000 0.000 0.293 94 S C -1.032 173.472 174.600 -0.160 0.000 1.089 94 S CA -0.231 57.862 58.200 -0.177 0.000 0.961 94 S CB 1.953 64.894 63.200 -0.432 0.000 1.062 94 S HN 0.775 nan 8.310 nan 0.000 0.483 95 A N 1.889 124.623 122.820 -0.143 0.000 2.612 95 A HA 0.881 5.201 4.320 0.000 0.000 0.293 95 A C -0.685 176.855 177.584 -0.073 0.000 1.075 95 A CA -0.343 51.640 52.037 -0.090 0.000 0.680 95 A CB 1.316 20.275 19.000 -0.067 0.000 1.279 95 A HN 1.710 nan 8.150 nan 0.000 0.411 96 S N -0.479 115.201 115.700 -0.033 0.000 2.588 96 S HA 0.913 5.383 4.470 0.000 0.000 0.269 96 S C -0.453 174.160 174.600 0.022 0.000 1.157 96 S CA 0.163 58.352 58.200 -0.018 0.000 0.824 96 S CB 1.422 64.606 63.200 -0.027 0.000 1.126 96 S HN 2.213 nan 8.310 nan 0.000 0.464 97 T N -1.926 112.643 114.554 0.025 0.000 2.864 97 T HA 0.930 5.280 4.350 0.000 0.000 0.289 97 T C 0.456 175.185 174.700 0.049 0.000 1.082 97 T CA -0.216 61.916 62.100 0.052 0.000 1.009 97 T CB 1.213 70.105 68.868 0.040 0.000 1.234 97 T HN 1.393 nan 8.240 nan 0.000 0.526 98 G N -0.319 108.520 108.800 0.066 0.000 3.193 98 G HA2 0.423 4.384 3.960 0.000 0.000 0.186 98 G HA3 0.423 4.384 3.960 0.000 0.000 0.186 98 G C 0.486 175.381 174.900 -0.008 0.000 1.536 98 G CA 0.135 45.261 45.100 0.043 0.000 0.943 98 G HN 0.802 nan 8.290 nan 0.000 0.781 99 L N -0.320 120.873 121.223 -0.051 0.000 2.068 99 L HA 0.446 4.786 4.340 0.000 0.000 0.204 99 L C 0.572 177.260 176.870 -0.302 0.000 1.076 99 L CA 0.680 55.384 54.840 -0.228 0.000 0.753 99 L CB -0.612 41.220 42.059 -0.378 0.000 0.910 99 L HN 0.287 nan 8.230 nan 0.000 0.439 100 Y N 1.333 121.627 120.300 -0.010 0.000 2.316 100 Y HA 0.451 5.001 4.550 0.000 0.000 0.324 100 Y C 0.513 176.407 175.900 -0.011 0.000 1.267 100 Y CA -0.679 57.396 58.100 -0.042 0.000 1.311 100 Y CB 0.611 38.986 38.460 -0.142 0.000 1.267 100 Y HN 0.118 nan 8.280 nan 0.000 0.516 101 K N 0.556 121.047 120.400 0.152 0.000 2.372 101 K HA 0.808 5.128 4.320 0.000 0.000 0.251 101 K C -1.609 175.041 176.600 0.083 0.000 1.055 101 K CA -1.003 55.339 56.287 0.092 0.000 0.879 101 K CB 3.069 35.601 32.500 0.054 0.000 1.384 101 K HN 0.811 nan 8.250 nan 0.000 0.465 102 E N -0.616 119.624 120.200 0.068 0.000 2.393 102 E HA 0.128 4.479 4.350 0.000 0.000 0.282 102 E C -1.332 175.306 176.600 0.064 0.000 1.096 102 E CA -1.020 55.421 56.400 0.069 0.000 0.866 102 E CB 0.925 30.676 29.700 0.084 0.000 1.232 102 E HN 0.711 nan 8.360 nan 0.000 0.431 103 T N -0.247 114.348 114.554 0.069 0.000 2.910 103 T HA 0.405 4.756 4.350 0.000 0.000 0.293 103 T C -0.144 174.609 174.700 0.089 0.000 1.015 103 T CA -0.611 61.528 62.100 0.065 0.000 1.094 103 T CB 0.239 69.145 68.868 0.064 0.000 0.968 103 T HN 0.543 nan 8.240 nan 0.000 0.521 104 N N 1.179 119.922 118.700 0.072 0.000 2.791 104 N HA 0.262 5.002 4.740 0.000 0.000 0.265 104 N C -1.156 174.399 175.510 0.075 0.000 1.580 104 N CA -0.581 52.520 53.050 0.086 0.000 0.809 104 N CB 1.147 39.657 38.487 0.038 0.000 1.178 104 N HN 0.578 nan 8.380 nan 0.000 0.499 105 T N 1.504 116.131 114.554 0.122 0.000 2.806 105 T HA 0.343 4.693 4.350 0.000 0.000 0.290 105 T C 0.130 174.935 174.700 0.175 0.000 0.966 105 T CA -0.206 61.959 62.100 0.108 0.000 1.060 105 T CB 1.134 70.064 68.868 0.104 0.000 0.927 105 T HN 0.127 nan 8.240 nan 0.000 0.485 106 I N 4.572 125.214 120.570 0.121 0.000 2.339 106 I HA 0.233 4.404 4.170 0.000 0.000 0.290 106 I C 0.383 176.692 176.117 0.321 0.000 0.994 106 I CA -0.628 60.805 61.300 0.222 0.000 1.191 106 I CB 1.356 39.396 38.000 0.067 0.000 1.343 106 I HN 0.544 nan 8.210 nan 0.000 0.458 107 L N 4.511 125.948 121.223 0.356 0.000 2.416 107 L HA 0.129 4.469 4.340 0.000 0.000 0.216 107 L C 0.831 177.941 176.870 0.400 0.000 1.098 107 L CA 0.631 55.673 54.840 0.336 0.000 0.840 107 L CB -0.255 41.921 42.059 0.195 0.000 0.981 107 L HN 0.770 nan 8.230 nan 0.000 0.462 108 S N -2.651 113.331 115.700 0.470 0.000 2.547 108 S HA 0.562 5.032 4.470 0.000 0.000 0.270 108 S C -2.066 172.935 174.600 0.668 0.000 1.150 108 S CA -0.748 57.716 58.200 0.441 0.000 0.850 108 S CB 1.671 65.028 63.200 0.262 0.000 1.118 108 S HN 0.100 nan 8.310 nan 0.000 0.461 109 W N 2.497 124.058 121.300 0.434 0.000 3.615 109 W HA 0.674 5.334 4.660 0.000 0.000 0.319 109 W C -1.492 175.267 176.519 0.399 0.000 1.172 109 W CA -0.114 57.537 57.345 0.510 0.000 1.240 109 W CB 1.485 31.360 29.460 0.693 0.000 1.313 109 W HN 1.351 nan 8.180 nan 0.000 0.487 110 S N 5.003 120.829 115.700 0.209 0.000 2.549 110 S HA 0.870 5.340 4.470 0.000 0.000 0.280 110 S C -1.771 172.587 174.600 -0.404 0.000 1.109 110 S CA -0.594 57.443 58.200 -0.271 0.000 0.905 110 S CB 2.498 65.632 63.200 -0.110 0.000 1.081 110 S HN 0.635 nan 8.310 nan 0.000 0.477 111 F N 0.885 120.118 119.950 -1.195 0.000 2.588 111 F HA 0.755 5.282 4.527 0.000 0.000 0.310 111 F C -1.109 174.323 175.800 -0.613 0.000 1.082 111 F CA -0.057 57.389 58.000 -0.923 0.000 0.929 111 F CB 2.367 40.533 39.000 -1.390 0.000 1.254 111 F HN 0.768 nan 8.300 nan 0.000 0.455 112 T N 2.958 116.954 114.554 -0.930 0.000 2.991 112 T HA 0.476 4.827 4.350 0.000 0.000 0.303 112 T C -1.481 172.780 174.700 -0.732 0.000 1.015 112 T CA -0.751 61.018 62.100 -0.552 0.000 1.007 112 T CB 1.464 70.184 68.868 -0.245 0.000 1.034 112 T HN 0.579 nan 8.240 nan 0.000 0.446 113 S N 2.796 118.244 115.700 -0.420 0.000 2.561 113 S HA 0.663 5.133 4.470 0.000 0.000 0.303 113 S C -1.222 173.345 174.600 -0.056 0.000 1.110 113 S CA -0.780 57.305 58.200 -0.192 0.000 1.034 113 S CB 0.507 63.709 63.200 0.004 0.000 1.010 113 S HN 0.572 nan 8.310 nan 0.000 0.482 114 K N 3.079 123.464 120.400 -0.024 0.000 2.378 114 K HA 0.587 4.907 4.320 0.000 0.000 0.252 114 K C -1.712 174.884 176.600 -0.007 0.000 0.931 114 K CA -0.794 55.481 56.287 -0.020 0.000 0.794 114 K CB 2.104 34.580 32.500 -0.041 0.000 1.181 114 K HN 0.482 nan 8.250 nan 0.000 0.425 115 L N 3.281 124.491 121.223 -0.021 0.000 2.415 115 L HA 0.294 4.634 4.340 0.000 0.000 0.268 115 L C -1.275 175.576 176.870 -0.031 0.000 0.984 115 L CA -0.306 54.510 54.840 -0.040 0.000 0.853 115 L CB 1.044 43.040 42.059 -0.106 0.000 1.215 115 L HN 0.419 nan 8.230 nan 0.000 0.419 116 K N 3.209 123.591 120.400 -0.031 0.000 2.299 116 K HA 0.460 4.780 4.320 0.000 0.000 0.268 116 K C -0.086 176.498 176.600 -0.027 0.000 1.075 116 K CA -0.397 55.871 56.287 -0.032 0.000 0.936 116 K CB 1.181 33.648 32.500 -0.055 0.000 1.228 116 K HN 0.448 nan 8.250 nan 0.000 0.454 117 S N 1.349 117.041 115.700 -0.014 0.000 2.641 117 S HA 0.069 4.539 4.470 0.000 0.000 0.261 117 S C 0.660 175.260 174.600 -0.000 0.000 1.257 117 S CA -0.677 57.522 58.200 -0.002 0.000 0.983 117 S CB 0.324 63.531 63.200 0.010 0.000 0.990 117 S HN 0.564 nan 8.310 nan 0.000 0.572 118 N N 1.166 119.872 118.700 0.010 0.000 3.117 118 N HA 0.080 4.820 4.740 0.000 0.000 0.323 118 N C -0.662 174.856 175.510 0.013 0.000 1.245 118 N CA -0.112 52.944 53.050 0.010 0.000 1.191 118 N CB 0.006 38.504 38.487 0.018 0.000 1.451 118 N HN 0.157 nan 8.380 nan 0.000 0.555 119 S N -1.035 114.671 115.700 0.010 0.000 2.794 119 S HA 0.364 4.834 4.470 0.000 0.000 0.299 119 S C -0.315 174.294 174.600 0.015 0.000 1.179 119 S CA -0.655 57.556 58.200 0.018 0.000 0.838 119 S CB 1.965 65.181 63.200 0.027 0.000 1.206 119 S HN 0.005 nan 8.310 nan 0.000 0.523 120 T N 2.222 116.796 114.554 0.033 0.000 2.738 120 T HA 0.354 4.705 4.350 0.000 0.000 0.298 120 T C 0.131 174.904 174.700 0.121 0.000 0.962 120 T CA -0.000 62.130 62.100 0.051 0.000 0.972 120 T CB -0.040 68.867 68.868 0.065 0.000 0.928 120 T HN 0.714 nan 8.240 nan 0.000 0.474 121 H N 0.475 119.542 119.070 -0.004 0.000 3.141 121 H HA -0.138 4.418 4.556 0.000 0.000 0.260 121 H C 0.317 175.643 175.328 -0.003 0.000 1.132 121 H CA 0.732 56.776 56.048 -0.006 0.000 1.171 121 H CB -0.386 29.372 29.762 -0.008 0.000 1.274 121 H HN 0.535 nan 8.280 nan 0.000 0.329 122 E N 1.553 121.803 120.200 0.083 0.000 1.858 122 E HA 0.172 4.522 4.350 0.000 0.000 0.267 122 E C -0.307 176.315 176.600 0.038 0.000 1.215 122 E CA 0.191 56.626 56.400 0.058 0.000 0.952 122 E CB 0.314 30.040 29.700 0.043 0.000 1.058 122 E HN 0.205 nan 8.360 nan 0.000 0.407 123 T N 3.027 117.608 114.554 0.045 0.000 2.823 123 T HA 0.481 4.832 4.350 0.000 0.000 0.279 123 T C -0.261 174.457 174.700 0.031 0.000 0.998 123 T CA -0.977 61.139 62.100 0.028 0.000 0.994 123 T CB 0.907 69.793 68.868 0.030 0.000 0.960 123 T HN 0.142 nan 8.240 nan 0.000 0.448 124 N N 1.359 120.074 118.700 0.025 0.000 2.400 124 N HA 0.734 5.474 4.740 0.000 0.000 0.288 124 N C -0.981 174.548 175.510 0.031 0.000 1.024 124 N CA -0.412 52.662 53.050 0.040 0.000 0.894 124 N CB 1.617 40.135 38.487 0.052 0.000 1.173 124 N HN 0.890 nan 8.380 nan 0.000 0.487 125 A N 1.385 124.231 122.820 0.044 0.000 2.539 125 A HA 0.778 5.098 4.320 0.000 0.000 0.296 125 A C -1.776 175.848 177.584 0.067 0.000 1.073 125 A CA -0.520 51.538 52.037 0.035 0.000 0.700 125 A CB 1.199 20.204 19.000 0.008 0.000 1.296 125 A HN 0.534 nan 8.150 nan 0.000 0.405 126 L N 1.312 122.575 121.223 0.068 0.000 2.436 126 L HA 0.821 5.161 4.340 0.000 0.000 0.268 126 L C -1.204 175.703 176.870 0.062 0.000 0.974 126 L CA -0.079 54.829 54.840 0.113 0.000 0.826 126 L CB 2.016 44.194 42.059 0.200 0.000 1.291 126 L HN 0.948 nan 8.230 nan 0.000 0.406 127 H N 4.329 123.357 119.070 -0.069 0.000 2.966 127 H HA 0.670 5.226 4.556 0.000 0.000 0.347 127 H C -1.866 173.346 175.328 -0.194 0.000 1.048 127 H CA -0.640 55.279 56.048 -0.215 0.000 1.295 127 H CB 1.210 30.858 29.762 -0.189 0.000 1.744 127 H HN 0.504 nan 8.280 nan 0.000 0.513 128 F N 3.229 122.574 119.950 -1.008 0.000 2.576 128 F HA 0.669 5.196 4.527 0.000 0.000 0.313 128 F C -1.557 173.538 175.800 -1.175 0.000 1.078 128 F CA -1.417 55.936 58.000 -1.078 0.000 0.921 128 F CB 1.877 40.136 39.000 -1.234 0.000 1.232 128 F HN 0.541 nan 8.300 nan 0.000 0.459 129 M N 4.068 123.237 119.600 -0.719 0.000 2.206 129 M HA 0.475 4.955 4.480 0.000 0.000 0.272 129 M C -2.453 173.589 176.300 -0.430 0.000 1.012 129 M CA -0.348 54.660 55.300 -0.486 0.000 0.986 129 M CB 1.362 33.803 32.600 -0.266 0.000 1.740 129 M HN 0.693 nan 8.290 nan 0.000 0.472 130 F N 4.034 123.962 119.950 -0.038 0.000 2.334 130 F HA 0.389 4.916 4.527 0.000 0.000 0.367 130 F C 1.085 176.751 175.800 -0.223 0.000 1.115 130 F CA -0.456 57.416 58.000 -0.214 0.000 1.116 130 F CB 0.545 39.318 39.000 -0.379 0.000 1.230 130 F HN 0.592 nan 8.300 nan 0.000 0.484 131 N N 1.967 120.653 118.700 -0.023 0.000 2.236 131 N HA -0.003 4.737 4.740 0.000 0.000 0.196 131 N C -0.432 175.049 175.510 -0.049 0.000 1.114 131 N CA 0.359 53.407 53.050 -0.004 0.000 0.859 131 N CB 0.661 39.158 38.487 0.018 0.000 0.982 131 N HN 0.699 nan 8.380 nan 0.000 0.493 132 Q N -0.086 119.614 119.800 -0.167 0.000 2.364 132 Q HA 0.192 4.532 4.340 0.000 0.000 0.257 132 Q C -1.911 173.953 176.000 -0.228 0.000 0.956 132 Q CA -0.442 55.291 55.803 -0.117 0.000 0.924 132 Q CB 0.666 29.402 28.738 -0.003 0.000 1.413 132 Q HN -0.150 nan 8.270 nan 0.000 0.418 133 F N 2.150 122.158 119.950 0.097 0.000 2.405 133 F HA 0.423 4.950 4.527 0.000 0.000 0.355 133 F C 0.791 176.608 175.800 0.028 0.000 1.121 133 F CA -0.288 57.731 58.000 0.032 0.000 1.112 133 F CB 1.792 40.783 39.000 -0.015 0.000 1.126 133 F HN 0.540 nan 8.300 nan 0.000 0.481 134 S N 2.757 118.565 115.700 0.179 0.000 2.632 134 S HA 0.231 4.701 4.470 0.000 0.000 0.267 134 S C 1.281 175.939 174.600 0.096 0.000 1.276 134 S CA -0.833 57.437 58.200 0.117 0.000 0.998 134 S CB 1.457 64.711 63.200 0.089 0.000 0.953 134 S HN 0.816 nan 8.310 nan 0.000 0.547 135 K N 0.368 120.807 120.400 0.065 0.000 2.063 135 K HA -0.185 4.135 4.320 0.000 0.000 0.208 135 K C -0.062 176.554 176.600 0.027 0.000 1.048 135 K CA 1.913 58.223 56.287 0.040 0.000 0.928 135 K CB -0.374 32.144 32.500 0.030 0.000 0.713 135 K HN 0.765 nan 8.250 nan 0.000 0.442 136 D N 1.169 121.588 120.400 0.032 0.000 2.493 136 D HA 0.046 4.686 4.640 0.000 0.000 0.235 136 D C -1.243 175.078 176.300 0.035 0.000 1.117 136 D CA -0.357 53.656 54.000 0.022 0.000 0.930 136 D CB 0.904 41.716 40.800 0.021 0.000 1.010 136 D HN 0.028 nan 8.370 nan 0.000 0.514 137 Q N 2.781 122.598 119.800 0.027 0.000 2.673 137 Q HA 0.181 4.521 4.340 0.000 0.000 0.224 137 Q C 0.603 176.614 176.000 0.018 0.000 1.226 137 Q CA -0.126 55.702 55.803 0.042 0.000 1.019 137 Q CB 0.481 29.240 28.738 0.035 0.000 1.312 137 Q HN 0.318 nan 8.270 nan 0.000 0.566 138 K N 0.885 121.309 120.400 0.040 0.000 2.442 138 K HA -0.109 4.211 4.320 0.000 0.000 0.198 138 K C 0.149 176.790 176.600 0.067 0.000 1.044 138 K CA 1.189 57.495 56.287 0.032 0.000 0.948 138 K CB 0.365 32.902 32.500 0.061 0.000 0.762 138 K HN 0.573 nan 8.250 nan 0.000 0.472 139 D N 0.064 120.528 120.400 0.106 0.000 2.342 139 D HA 0.032 4.672 4.640 0.000 0.000 0.221 139 D C 0.207 176.519 176.300 0.020 0.000 1.101 139 D CA 0.043 54.117 54.000 0.123 0.000 0.837 139 D CB 0.058 40.988 40.800 0.217 0.000 0.938 139 D HN 0.043 nan 8.370 nan 0.000 0.508 140 L N 0.440 121.637 121.223 -0.042 0.000 2.381 140 L HA 0.483 4.823 4.340 0.000 0.000 0.268 140 L C -0.440 176.322 176.870 -0.180 0.000 0.997 140 L CA -1.045 53.755 54.840 -0.066 0.000 0.818 140 L CB 2.742 44.767 42.059 -0.055 0.000 1.310 140 L HN -0.199 nan 8.230 nan 0.000 0.416 141 I N 4.230 124.704 120.570 -0.160 0.000 2.330 141 I HA 0.296 4.466 4.170 0.000 0.000 0.286 141 I C -0.454 175.596 176.117 -0.112 0.000 1.025 141 I CA -0.346 60.838 61.300 -0.194 0.000 1.197 141 I CB 1.087 38.975 38.000 -0.186 0.000 1.358 141 I HN 0.311 nan 8.210 nan 0.000 0.467 142 L N 7.189 128.340 121.223 -0.120 0.000 2.276 142 L HA 0.427 4.767 4.340 0.000 0.000 0.286 142 L C -0.137 176.678 176.870 -0.091 0.000 1.061 142 L CA -0.398 54.380 54.840 -0.102 0.000 0.807 142 L CB 0.899 42.893 42.059 -0.108 0.000 1.177 142 L HN 0.568 nan 8.230 nan 0.000 0.429 143 Q N 1.615 121.366 119.800 -0.082 0.000 2.387 143 Q HA 0.649 4.989 4.340 0.000 0.000 0.273 143 Q C 0.446 176.396 176.000 -0.082 0.000 1.089 143 Q CA -0.321 55.435 55.803 -0.078 0.000 0.824 143 Q CB 2.463 31.158 28.738 -0.071 0.000 1.367 143 Q HN 0.806 nan 8.270 nan 0.000 0.443 144 G N 1.780 110.535 108.800 -0.076 0.000 2.566 144 G HA2 -0.302 3.658 3.960 0.000 0.000 0.280 144 G HA3 -0.302 3.658 3.960 0.000 0.000 0.280 144 G C -0.130 174.730 174.900 -0.068 0.000 1.225 144 G CA 0.211 45.268 45.100 -0.072 0.000 0.966 144 G HN 0.774 nan 8.290 nan 0.000 0.560 145 D N 1.874 122.235 120.400 -0.066 0.000 2.352 145 D HA 0.367 5.007 4.640 0.000 0.000 0.232 145 D C 1.488 177.746 176.300 -0.069 0.000 1.055 145 D CA 0.969 54.933 54.000 -0.060 0.000 0.891 145 D CB -0.429 40.340 40.800 -0.051 0.000 0.897 145 D HN 0.890 nan 8.370 nan 0.000 0.529 146 A N 1.125 123.894 122.820 -0.084 0.000 2.511 146 A HA 0.386 4.707 4.320 0.000 0.000 0.242 146 A C 0.788 178.313 177.584 -0.100 0.000 1.069 146 A CA 0.175 52.150 52.037 -0.104 0.000 0.763 146 A CB 0.118 19.045 19.000 -0.120 0.000 1.001 146 A HN 0.188 nan 8.150 nan 0.000 0.498 147 T N -0.728 113.760 114.554 -0.111 0.000 2.932 147 T HA 0.718 5.068 4.350 0.000 0.000 0.318 147 T C -0.360 174.270 174.700 -0.116 0.000 1.265 147 T CA -0.057 61.986 62.100 -0.094 0.000 1.036 147 T CB 1.379 70.210 68.868 -0.062 0.000 1.209 147 T HN 1.395 nan 8.240 nan 0.000 0.484 148 T N -1.661 112.840 114.554 -0.090 0.000 2.910 148 T HA 0.873 5.223 4.350 0.000 0.000 0.287 148 T C 1.072 175.773 174.700 0.002 0.000 1.050 148 T CA 0.155 62.213 62.100 -0.070 0.000 1.011 148 T CB 1.260 70.099 68.868 -0.047 0.000 1.195 148 T HN 2.126 nan 8.240 nan 0.000 0.540 149 G N 0.562 109.398 108.800 0.060 0.000 3.642 149 G HA2 -0.226 3.735 3.960 0.000 0.000 0.205 149 G HA3 -0.226 3.735 3.960 0.000 0.000 0.205 149 G C 0.430 175.367 174.900 0.062 0.000 1.526 149 G CA -0.048 45.090 45.100 0.063 0.000 1.097 149 G HN 1.360 nan 8.290 nan 0.000 0.596 150 T N 2.924 117.502 114.554 0.040 0.000 2.474 150 T HA 0.306 4.656 4.350 0.000 0.000 0.231 150 T C 0.543 175.278 174.700 0.057 0.000 1.125 150 T CA 1.462 63.585 62.100 0.038 0.000 1.828 150 T CB -0.586 68.297 68.868 0.024 0.000 1.108 150 T HN 0.694 nan 8.240 nan 0.000 0.479 151 D N 1.635 122.071 120.400 0.059 0.000 3.041 151 D HA -0.204 4.436 4.640 0.000 0.000 0.220 151 D C 1.174 177.532 176.300 0.096 0.000 1.157 151 D CA 1.198 55.238 54.000 0.068 0.000 0.876 151 D CB -1.327 39.510 40.800 0.060 0.000 1.107 151 D HN 1.116 nan 8.370 nan 0.000 0.422 152 G N -0.193 108.679 108.800 0.120 0.000 2.153 152 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 152 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 152 G C 0.095 175.169 174.900 0.291 0.000 0.994 152 G CA 0.504 45.709 45.100 0.174 0.000 0.698 152 G HN 0.425 nan 8.290 nan 0.000 0.521 153 N N -0.645 118.199 118.700 0.240 0.000 2.384 153 N HA 0.614 5.354 4.740 0.000 0.000 0.301 153 N C -0.680 174.863 175.510 0.055 0.000 1.133 153 N CA -0.714 52.488 53.050 0.252 0.000 0.853 153 N CB 1.918 40.492 38.487 0.145 0.000 1.241 153 N HN 0.220 nan 8.380 nan 0.000 0.502 154 L N 1.500 122.613 121.223 -0.184 0.000 2.262 154 L HA 0.299 4.639 4.340 0.000 0.000 0.288 154 L C -0.321 176.415 176.870 -0.223 0.000 1.035 154 L CA -0.123 54.421 54.840 -0.493 0.000 0.820 154 L CB 0.303 41.706 42.059 -1.093 0.000 1.204 154 L HN 0.307 nan 8.230 nan 0.000 0.424 155 E N 6.355 126.463 120.200 -0.154 0.000 2.014 155 E HA 0.150 4.500 4.350 0.000 0.000 0.275 155 E C 0.830 177.365 176.600 -0.107 0.000 0.997 155 E CA -0.174 56.174 56.400 -0.087 0.000 0.804 155 E CB 1.406 31.077 29.700 -0.049 0.000 1.090 155 E HN 0.762 nan 8.360 nan 0.000 0.401 156 L N 1.375 122.535 121.223 -0.104 0.000 2.141 156 L HA -0.089 4.251 4.340 0.000 0.000 0.209 156 L C 1.333 178.155 176.870 -0.080 0.000 1.094 156 L CA 1.133 55.906 54.840 -0.112 0.000 0.763 156 L CB -0.330 41.659 42.059 -0.117 0.000 0.908 156 L HN 0.391 nan 8.230 nan 0.000 0.437 157 T N -3.303 111.219 114.554 -0.052 0.000 2.930 157 T HA 0.414 4.764 4.350 0.000 0.000 0.290 157 T C 0.122 174.804 174.700 -0.029 0.000 1.052 157 T CA -1.072 61.005 62.100 -0.038 0.000 1.017 157 T CB 1.800 70.655 68.868 -0.021 0.000 1.137 157 T HN -0.122 nan 8.240 nan 0.000 0.511 158 R N 0.798 121.283 120.500 -0.025 0.000 2.523 158 R HA 0.300 4.640 4.340 0.000 0.000 0.281 158 R C -0.701 175.594 176.300 -0.010 0.000 0.969 158 R CA 0.088 56.176 56.100 -0.020 0.000 1.093 158 R CB -0.254 30.035 30.300 -0.018 0.000 0.917 158 R HN 0.566 nan 8.270 nan 0.000 0.408 159 V N 2.232 122.141 119.914 -0.009 0.000 2.638 159 V HA 0.189 4.309 4.120 0.000 0.000 0.306 159 V C 0.418 176.511 176.094 -0.002 0.000 1.052 159 V CA -0.954 61.346 62.300 -0.001 0.000 0.885 159 V CB 2.043 33.867 31.823 0.003 0.000 0.999 159 V HN 0.927 nan 8.190 nan 0.000 0.424 160 S N 2.781 118.482 115.700 0.001 0.000 2.600 160 S HA 0.173 4.643 4.470 0.000 0.000 0.265 160 S C 1.393 175.994 174.600 0.002 0.000 1.325 160 S CA 0.400 58.601 58.200 0.000 0.000 1.002 160 S CB 1.249 64.450 63.200 0.001 0.000 0.921 160 S HN 0.659 nan 8.310 nan 0.000 0.554 161 S N 1.825 117.525 115.700 0.001 0.000 2.374 161 S HA -0.203 4.267 4.470 0.000 0.000 0.227 161 S C 1.809 176.412 174.600 0.005 0.000 1.037 161 S CA 2.030 60.232 58.200 0.002 0.000 1.024 161 S CB -1.010 62.191 63.200 0.001 0.000 0.861 161 S HN 0.963 nan 8.310 nan 0.000 0.456 162 N N 0.107 118.810 118.700 0.005 0.000 2.494 162 N HA 0.158 4.898 4.740 0.000 0.000 0.182 162 N C 1.025 176.541 175.510 0.009 0.000 1.076 162 N CA 1.149 54.203 53.050 0.007 0.000 0.908 162 N CB -0.385 38.105 38.487 0.006 0.000 0.967 162 N HN 0.395 nan 8.380 nan 0.000 0.449 163 G N -1.181 107.625 108.800 0.009 0.000 2.154 163 G HA2 -0.212 3.748 3.960 0.000 0.000 0.186 163 G HA3 -0.212 3.748 3.960 0.000 0.000 0.186 163 G C -0.309 174.600 174.900 0.015 0.000 1.000 163 G CA 0.060 45.168 45.100 0.013 0.000 0.664 163 G HN 0.651 nan 8.290 nan 0.000 0.513 164 S N 1.252 116.959 115.700 0.012 0.000 2.541 164 S HA 0.745 5.215 4.470 0.000 0.000 0.283 164 S C -2.152 172.456 174.600 0.014 0.000 1.196 164 S CA -1.585 56.624 58.200 0.014 0.000 1.062 164 S CB 2.537 65.744 63.200 0.012 0.000 1.009 164 S HN 0.302 nan 8.310 nan 0.000 0.502 165 P HA 0.072 nan 4.420 nan 0.000 0.267 165 P C -0.949 176.360 177.300 0.014 0.000 1.205 165 P CA -0.110 63.002 63.100 0.020 0.000 0.765 165 P CB 0.443 32.162 31.700 0.032 0.000 0.828 166 Q N 1.808 121.612 119.800 0.007 0.000 2.243 166 Q HA 0.434 4.774 4.340 0.000 0.000 0.252 166 Q C 0.920 176.921 176.000 0.001 0.000 0.909 166 Q CA -0.311 55.492 55.803 0.000 0.000 0.922 166 Q CB 1.491 30.225 28.738 -0.006 0.000 1.215 166 Q HN 0.537 nan 8.270 nan 0.000 0.427 167 G N 0.355 109.152 108.800 -0.005 0.000 2.616 167 G HA2 0.243 4.203 3.960 0.000 0.000 0.268 167 G HA3 0.243 4.203 3.960 0.000 0.000 0.268 167 G C -0.275 174.618 174.900 -0.011 0.000 1.213 167 G CA -0.401 44.695 45.100 -0.007 0.000 0.926 167 G HN 0.650 nan 8.290 nan 0.000 0.523 168 S N -1.492 114.203 115.700 -0.009 0.000 3.484 168 S HA -0.143 4.328 4.470 0.000 0.000 0.384 168 S C 0.274 174.864 174.600 -0.017 0.000 0.932 168 S CA 0.973 59.166 58.200 -0.013 0.000 1.293 168 S CB -1.318 61.870 63.200 -0.020 0.000 0.919 168 S HN 1.115 nan 8.310 nan 0.000 0.540 169 S N 0.122 115.813 115.700 -0.015 0.000 2.568 169 S HA 0.861 5.331 4.470 0.000 0.000 0.293 169 S C -0.581 173.998 174.600 -0.035 0.000 1.089 169 S CA -0.478 57.707 58.200 -0.025 0.000 0.945 169 S CB 1.669 64.856 63.200 -0.021 0.000 1.077 169 S HN 0.495 nan 8.310 nan 0.000 0.485 170 V N 1.593 121.476 119.914 -0.051 0.000 2.932 170 V HA 0.914 5.034 4.120 0.000 0.000 0.307 170 V C 0.205 176.249 176.094 -0.083 0.000 1.147 170 V CA -0.401 61.856 62.300 -0.072 0.000 0.951 170 V CB 1.650 33.424 31.823 -0.081 0.000 1.031 170 V HN 1.147 nan 8.190 nan 0.000 0.426 171 G N 2.767 111.506 108.800 -0.102 0.000 2.732 171 G HA2 0.764 4.724 3.960 0.000 0.000 0.296 171 G HA3 0.764 4.724 3.960 0.000 0.000 0.296 171 G C -1.658 173.166 174.900 -0.126 0.000 1.448 171 G CA -0.809 44.227 45.100 -0.106 0.000 0.911 171 G HN 0.609 nan 8.290 nan 0.000 0.528 172 R N -0.482 119.951 120.500 -0.113 0.000 2.808 172 R HA 0.812 5.152 4.340 0.000 0.000 0.272 172 R C -0.909 175.353 176.300 -0.063 0.000 0.995 172 R CA -0.830 55.220 56.100 -0.082 0.000 0.917 172 R CB 2.690 32.953 30.300 -0.062 0.000 1.217 172 R HN 0.845 nan 8.270 nan 0.000 0.471 173 A N 2.459 125.253 122.820 -0.043 0.000 2.357 173 A HA 0.621 4.941 4.320 0.000 0.000 0.295 173 A C -1.497 176.121 177.584 0.058 0.000 1.121 173 A CA -0.559 51.450 52.037 -0.046 0.000 0.742 173 A CB 0.650 19.557 19.000 -0.156 0.000 1.181 173 A HN 0.365 nan 8.150 nan 0.000 0.454 174 L N 2.195 123.475 121.223 0.094 0.000 2.346 174 L HA 0.538 4.878 4.340 0.000 0.000 0.276 174 L C -0.267 176.712 176.870 0.181 0.000 1.006 174 L CA -0.381 54.532 54.840 0.122 0.000 0.817 174 L CB 1.364 43.452 42.059 0.049 0.000 1.272 174 L HN 0.669 nan 8.230 nan 0.000 0.421 175 F N 2.180 122.167 119.950 0.061 0.000 2.504 175 F HA 0.058 4.586 4.527 0.000 0.000 0.369 175 F C 1.166 176.991 175.800 0.043 0.000 1.082 175 F CA 0.180 58.129 58.000 -0.086 0.000 1.216 175 F CB 0.380 39.144 39.000 -0.393 0.000 1.108 175 F HN 0.477 nan 8.300 nan 0.000 0.554 176 Y N 4.969 124.833 120.300 -0.726 0.000 2.002 176 Y HA -0.187 4.363 4.550 0.000 0.000 0.268 176 Y C 1.288 176.924 175.900 -0.439 0.000 1.177 176 Y CA 1.329 59.106 58.100 -0.538 0.000 1.111 176 Y CB -1.022 37.122 38.460 -0.526 0.000 0.952 176 Y HN 0.555 nan 8.280 nan 0.000 0.491 177 A N 1.436 123.936 122.820 -0.534 0.000 2.440 177 A HA 0.353 4.674 4.320 0.000 0.000 0.251 177 A C -2.286 175.352 177.584 0.089 0.000 1.089 177 A CA -1.107 50.806 52.037 -0.206 0.000 0.779 177 A CB -0.519 18.413 19.000 -0.113 0.000 1.022 177 A HN 0.203 nan 8.150 nan 0.000 0.492 178 P HA 0.300 nan 4.420 nan 0.000 0.270 178 P C -0.835 176.708 177.300 0.405 0.000 1.223 178 P CA -0.121 63.143 63.100 0.272 0.000 0.785 178 P CB 0.734 32.595 31.700 0.268 0.000 0.923 179 V N 1.897 122.015 119.914 0.341 0.000 2.495 179 V HA 0.193 4.313 4.120 0.000 0.000 0.298 179 V C -0.088 176.003 176.094 -0.005 0.000 1.031 179 V CA -0.469 61.974 62.300 0.238 0.000 0.871 179 V CB 1.260 33.224 31.823 0.234 0.000 0.988 179 V HN 0.570 nan 8.190 nan 0.000 0.432 180 H N 4.003 122.798 119.070 -0.458 0.000 2.872 180 H HA 0.253 4.809 4.556 0.000 0.000 0.273 180 H C 0.730 175.809 175.328 -0.415 0.000 1.205 180 H CA -0.532 54.923 56.048 -0.988 0.000 1.342 180 H CB 1.008 30.032 29.762 -1.230 0.000 1.469 180 H HN 0.645 nan 8.280 nan 0.000 0.487 181 I N 6.167 126.629 120.570 -0.179 0.000 2.617 181 I HA -0.034 4.136 4.170 0.000 0.000 0.256 181 I C -0.025 176.167 176.117 0.125 0.000 1.167 181 I CA 0.507 61.826 61.300 0.031 0.000 1.469 181 I CB 0.085 38.159 38.000 0.123 0.000 1.098 181 I HN 0.555 nan 8.210 nan 0.000 0.436 182 W N -0.251 120.955 121.300 -0.157 0.000 3.146 182 W HA 0.578 5.239 4.660 0.000 0.000 0.319 182 W C -1.286 175.068 176.519 -0.275 0.000 1.258 182 W CA -0.846 56.415 57.345 -0.141 0.000 1.189 182 W CB 0.635 30.097 29.460 0.004 0.000 1.412 182 W HN -0.149 nan 8.180 nan 0.000 0.567 183 E N 0.749 121.054 120.200 0.175 0.000 2.278 183 E HA 0.296 4.646 4.350 0.000 0.000 0.272 183 E C -0.659 176.170 176.600 0.383 0.000 0.890 183 E CA -0.524 55.899 56.400 0.037 0.000 0.770 183 E CB 2.301 31.884 29.700 -0.195 0.000 1.212 183 E HN 0.335 nan 8.360 nan 0.000 0.415 184 S N 1.991 117.987 115.700 0.493 0.000 3.397 184 S HA -0.022 4.448 4.470 0.000 0.000 0.242 184 S C 0.325 175.041 174.600 0.194 0.000 1.173 184 S CA 1.007 59.442 58.200 0.392 0.000 1.225 184 S CB -0.687 62.743 63.200 0.384 0.000 1.188 184 S HN 0.548 nan 8.310 nan 0.000 0.459 185 S N -1.880 113.908 115.700 0.146 0.000 3.172 185 S HA 0.222 4.693 4.470 0.000 0.000 0.150 185 S C 0.012 174.645 174.600 0.055 0.000 0.815 185 S CA -0.130 58.121 58.200 0.085 0.000 1.474 185 S CB -0.683 62.564 63.200 0.078 0.000 1.136 185 S HN 0.480 nan 8.310 nan 0.000 0.638 186 A N 1.590 124.444 122.820 0.056 0.000 2.331 186 A HA 0.774 5.094 4.320 0.000 0.000 0.283 186 A C 1.348 178.940 177.584 0.014 0.000 1.142 186 A CA -0.247 51.804 52.037 0.023 0.000 0.812 186 A CB 0.579 19.585 19.000 0.009 0.000 1.074 186 A HN 0.582 nan 8.150 nan 0.000 0.497 187 V N 2.309 122.219 119.914 -0.006 0.000 2.343 187 V HA -0.093 4.027 4.120 0.000 0.000 0.247 187 V C 0.606 176.684 176.094 -0.027 0.000 1.051 187 V CA 1.698 63.986 62.300 -0.019 0.000 1.036 187 V CB -0.766 31.036 31.823 -0.035 0.000 0.654 187 V HN 0.615 nan 8.190 nan 0.000 0.451 188 V N -0.987 118.909 119.914 -0.029 0.000 2.777 188 V HA 0.828 4.949 4.120 0.000 0.000 0.306 188 V C -0.628 175.455 176.094 -0.018 0.000 1.112 188 V CA -0.318 61.960 62.300 -0.036 0.000 0.917 188 V CB 1.529 33.316 31.823 -0.061 0.000 1.018 188 V HN 0.266 nan 8.190 nan 0.000 0.426 189 A N 3.248 126.073 122.820 0.007 0.000 2.359 189 A HA 1.008 5.328 4.320 0.000 0.000 0.303 189 A C -0.272 177.358 177.584 0.076 0.000 1.066 189 A CA -0.179 51.893 52.037 0.058 0.000 0.730 189 A CB 1.798 20.875 19.000 0.128 0.000 1.211 189 A HN 1.439 nan 8.150 nan 0.000 0.439 190 S N 0.746 116.494 115.700 0.079 0.000 2.570 190 S HA 0.900 5.370 4.470 0.000 0.000 0.270 190 S C -0.825 173.848 174.600 0.122 0.000 1.149 190 S CA -0.673 57.559 58.200 0.054 0.000 0.837 190 S CB 1.372 64.522 63.200 -0.083 0.000 1.124 190 S HN 1.836 nan 8.310 nan 0.000 0.465 191 F N -0.797 119.183 119.950 0.051 0.000 2.631 191 F HA 0.915 5.443 4.527 0.000 0.000 0.308 191 F C -1.123 174.630 175.800 -0.080 0.000 1.097 191 F CA -0.826 57.103 58.000 -0.119 0.000 0.952 191 F CB 1.418 40.415 39.000 -0.005 0.000 1.307 191 F HN 0.952 nan 8.300 nan 0.000 0.450 192 E N 2.269 122.451 120.200 -0.031 0.000 2.321 192 E HA 0.815 5.166 4.350 0.000 0.000 0.278 192 E C -2.121 174.500 176.600 0.036 0.000 0.902 192 E CA -1.234 55.170 56.400 0.005 0.000 0.758 192 E CB 2.115 31.785 29.700 -0.050 0.000 1.213 192 E HN 1.190 nan 8.360 nan 0.000 0.426 193 A N 2.316 125.194 122.820 0.097 0.000 2.435 193 A HA 0.828 5.148 4.320 0.000 0.000 0.304 193 A C -0.881 176.648 177.584 -0.091 0.000 1.064 193 A CA -0.636 51.440 52.037 0.065 0.000 0.727 193 A CB 2.178 21.083 19.000 -0.159 0.000 1.284 193 A HN 0.575 nan 8.150 nan 0.000 0.415 194 T N 1.506 116.074 114.554 0.025 0.000 2.952 194 T HA 0.699 5.050 4.350 0.000 0.000 0.305 194 T C -1.105 173.797 174.700 0.337 0.000 1.064 194 T CA -0.246 61.782 62.100 -0.121 0.000 1.008 194 T CB 0.929 69.570 68.868 -0.378 0.000 1.078 194 T HN 1.234 nan 8.240 nan 0.000 0.459 195 F N -0.890 119.149 119.950 0.149 0.000 2.628 195 F HA 0.720 5.247 4.527 0.000 0.000 0.309 195 F C -0.448 175.499 175.800 0.244 0.000 1.108 195 F CA -1.163 56.998 58.000 0.269 0.000 0.971 195 F CB 0.914 40.058 39.000 0.240 0.000 1.279 195 F HN 0.529 nan 8.300 nan 0.000 0.441 196 T N 1.298 116.039 114.554 0.313 0.000 2.771 196 T HA 0.736 5.086 4.350 0.000 0.000 0.281 196 T C -0.716 174.136 174.700 0.253 0.000 0.982 196 T CA -0.472 61.688 62.100 0.101 0.000 0.978 196 T CB 0.792 69.680 68.868 0.034 0.000 0.930 196 T HN 0.735 nan 8.240 nan 0.000 0.447 197 F N 1.659 121.730 119.950 0.201 0.000 2.572 197 F HA 0.895 5.422 4.527 0.000 0.000 0.342 197 F C -1.020 174.866 175.800 0.144 0.000 1.064 197 F CA -2.145 55.995 58.000 0.234 0.000 1.008 197 F CB 1.139 40.335 39.000 0.327 0.000 1.303 197 F HN 0.516 nan 8.300 nan 0.000 0.492 198 L N 2.664 124.094 121.223 0.345 0.000 2.529 198 L HA 0.504 4.845 4.340 0.000 0.000 0.260 198 L C -1.564 175.469 176.870 0.272 0.000 0.997 198 L CA -0.413 54.543 54.840 0.195 0.000 0.885 198 L CB 0.960 43.077 42.059 0.096 0.000 1.185 198 L HN 0.655 nan 8.230 nan 0.000 0.442 199 I N 4.929 125.713 120.570 0.357 0.000 2.287 199 I HA 0.358 4.529 4.170 0.000 0.000 0.290 199 I C 0.068 176.286 176.117 0.169 0.000 1.069 199 I CA -0.366 61.099 61.300 0.276 0.000 1.237 199 I CB 0.667 38.871 38.000 0.340 0.000 1.418 199 I HN 0.443 nan 8.210 nan 0.000 0.481 200 K N 4.897 125.367 120.400 0.116 0.000 2.207 200 K HA 0.578 4.899 4.320 0.000 0.000 0.255 200 K C -1.178 175.457 176.600 0.059 0.000 0.941 200 K CA -0.272 56.059 56.287 0.074 0.000 0.825 200 K CB 2.109 34.643 32.500 0.056 0.000 1.119 200 K HN 0.490 nan 8.250 nan 0.000 0.430 201 S N 4.991 120.715 115.700 0.040 0.000 2.614 201 S HA 0.460 4.930 4.470 0.000 0.000 0.275 201 S C -2.085 172.524 174.600 0.016 0.000 1.161 201 S CA -1.303 56.916 58.200 0.031 0.000 0.969 201 S CB 1.355 64.573 63.200 0.030 0.000 1.059 201 S HN 0.544 nan 8.310 nan 0.000 0.482 202 P HA 0.056 nan 4.420 nan 0.000 0.200 202 P C -0.336 176.970 177.300 0.009 0.000 1.186 202 P CA 0.635 63.743 63.100 0.013 0.000 0.896 202 P CB -0.796 30.915 31.700 0.018 0.000 0.729 203 D N 0.631 121.047 120.400 0.027 0.000 2.515 203 D HA -0.007 4.634 4.640 0.000 0.000 0.232 203 D C -0.314 175.995 176.300 0.015 0.000 1.157 203 D CA 0.348 54.372 54.000 0.040 0.000 0.871 203 D CB -0.195 40.658 40.800 0.089 0.000 1.200 203 D HN -0.076 nan 8.370 nan 0.000 0.466 204 S N 1.112 116.792 115.700 -0.033 0.000 2.478 204 S HA 0.426 4.897 4.470 0.000 0.000 0.312 204 S C -1.083 173.354 174.600 -0.271 0.000 1.094 204 S CA -0.467 57.653 58.200 -0.134 0.000 1.081 204 S CB 0.117 63.210 63.200 -0.178 0.000 1.007 204 S HN 0.533 nan 8.310 nan 0.000 0.475 205 H N 2.260 121.200 119.070 -0.217 0.000 6.344 205 H HA 0.012 4.568 4.556 0.000 0.000 0.896 205 H C -3.018 172.072 175.328 -0.398 0.000 1.981 205 H CA -0.654 55.143 56.048 -0.418 0.000 1.392 205 H CB -0.567 28.735 29.762 -0.767 0.000 4.730 205 H HN 0.415 nan 8.280 nan 0.000 0.697 206 P HA 0.564 nan 4.420 nan 0.000 0.272 206 P C -0.513 176.786 177.300 -0.001 0.000 1.240 206 P CA -0.274 62.815 63.100 -0.019 0.000 0.791 206 P CB 1.578 33.286 31.700 0.013 0.000 0.978 207 A N 0.740 123.614 122.820 0.091 0.000 2.594 207 A HA 0.459 4.780 4.320 0.000 0.000 0.296 207 A C -0.821 176.848 177.584 0.141 0.000 1.056 207 A CA -0.426 51.711 52.037 0.166 0.000 0.693 207 A CB 0.579 19.733 19.000 0.257 0.000 1.278 207 A HN 0.397 nan 8.150 nan 0.000 0.408 208 D N -0.203 120.275 120.400 0.130 0.000 2.514 208 D HA 0.463 5.104 4.640 0.000 0.000 0.225 208 D C 0.597 176.967 176.300 0.117 0.000 1.159 208 D CA 1.334 55.428 54.000 0.158 0.000 0.823 208 D CB 1.254 42.139 40.800 0.141 0.000 1.097 208 D HN 1.495 nan 8.370 nan 0.000 0.519 209 G N 0.108 108.966 108.800 0.096 0.000 2.353 209 G HA2 0.106 4.067 3.960 0.000 0.000 0.424 209 G HA3 0.106 4.067 3.960 0.000 0.000 0.424 209 G C -1.611 173.304 174.900 0.025 0.000 1.320 209 G CA -0.999 44.149 45.100 0.081 0.000 0.995 209 G HN 0.025 nan 8.290 nan 0.000 0.580 210 I N 0.255 120.819 120.570 -0.011 0.000 2.689 210 I HA 0.750 4.920 4.170 0.000 0.000 0.299 210 I C 0.299 176.392 176.117 -0.041 0.000 1.059 210 I CA -0.956 60.315 61.300 -0.048 0.000 1.055 210 I CB 2.196 40.161 38.000 -0.059 0.000 1.243 210 I HN 1.191 nan 8.210 nan 0.000 0.425 211 A N 4.321 127.116 122.820 -0.042 0.000 2.486 211 A HA 0.685 5.005 4.320 0.000 0.000 0.300 211 A C -1.537 176.092 177.584 0.075 0.000 1.048 211 A CA -0.399 51.661 52.037 0.037 0.000 0.696 211 A CB 1.424 20.436 19.000 0.019 0.000 1.278 211 A HN 0.555 nan 8.150 nan 0.000 0.405 212 F N 3.641 123.613 119.950 0.036 0.000 2.411 212 F HA 0.714 5.242 4.527 0.000 0.000 0.350 212 F C -0.773 175.120 175.800 0.156 0.000 1.114 212 F CA -1.259 56.745 58.000 0.008 0.000 1.135 212 F CB 0.544 39.630 39.000 0.144 0.000 1.120 212 F HN 0.552 nan 8.300 nan 0.000 0.495 213 F N 5.544 125.022 119.950 -0.787 0.000 2.620 213 F HA 0.825 5.353 4.527 0.000 0.000 0.320 213 F C -1.829 173.572 175.800 -0.666 0.000 1.069 213 F CA -2.021 55.638 58.000 -0.568 0.000 0.953 213 F CB 1.063 39.857 39.000 -0.343 0.000 1.322 213 F HN 0.252 nan 8.300 nan 0.000 0.479 214 I N 2.431 122.769 120.570 -0.385 0.000 2.466 214 I HA 0.608 4.778 4.170 0.000 0.000 0.289 214 I C -0.662 175.411 176.117 -0.073 0.000 1.026 214 I CA -0.461 60.618 61.300 -0.368 0.000 1.078 214 I CB 2.125 39.968 38.000 -0.261 0.000 1.249 214 I HN 0.937 nan 8.210 nan 0.000 0.429 215 S N 4.261 119.928 115.700 -0.054 0.000 2.705 215 S HA 0.505 4.976 4.470 0.000 0.000 0.280 215 S C -1.027 173.607 174.600 0.057 0.000 1.174 215 S CA -1.127 57.117 58.200 0.073 0.000 0.823 215 S CB 1.495 64.811 63.200 0.192 0.000 1.162 215 S HN 0.626 nan 8.310 nan 0.000 0.487 216 N N 0.525 119.271 118.700 0.077 0.000 2.479 216 N HA 0.116 4.857 4.740 0.000 0.000 0.257 216 N C 1.314 176.864 175.510 0.067 0.000 1.232 216 N CA -0.361 52.735 53.050 0.078 0.000 0.920 216 N CB 0.243 38.773 38.487 0.072 0.000 1.105 216 N HN 0.708 nan 8.380 nan 0.000 0.444 217 I N 0.067 120.680 120.570 0.072 0.000 2.181 217 I HA -0.339 3.831 4.170 0.000 0.000 0.247 217 I C 1.159 177.302 176.117 0.043 0.000 1.081 217 I CA 1.836 63.172 61.300 0.060 0.000 1.340 217 I CB -0.454 37.579 38.000 0.055 0.000 1.036 217 I HN 0.632 nan 8.210 nan 0.000 0.417 218 D N 0.370 120.790 120.400 0.034 0.000 2.561 218 D HA 0.029 4.669 4.640 0.000 0.000 0.232 218 D C 0.517 176.828 176.300 0.018 0.000 1.198 218 D CA -0.098 53.914 54.000 0.020 0.000 0.826 218 D CB -0.070 40.736 40.800 0.010 0.000 0.992 218 D HN 0.055 nan 8.370 nan 0.000 0.490 219 S N 0.307 116.027 115.700 0.034 0.000 2.576 219 S HA 0.409 4.879 4.470 0.000 0.000 0.276 219 S C 0.113 174.714 174.600 0.002 0.000 1.339 219 S CA -0.316 57.898 58.200 0.025 0.000 1.039 219 S CB 0.467 63.707 63.200 0.067 0.000 0.902 219 S HN 0.448 nan 8.310 nan 0.000 0.516 220 S N 3.632 119.310 115.700 -0.036 0.000 2.618 220 S HA 0.565 5.035 4.470 0.000 0.000 0.277 220 S C -0.586 173.953 174.600 -0.101 0.000 1.138 220 S CA -1.052 57.113 58.200 -0.058 0.000 0.844 220 S CB 0.515 63.688 63.200 -0.046 0.000 1.127 220 S HN 0.697 nan 8.310 nan 0.000 0.474 221 I N 2.126 122.628 120.570 -0.112 0.000 2.587 221 I HA 0.210 4.380 4.170 0.000 0.000 0.284 221 I C -2.208 173.845 176.117 -0.107 0.000 1.134 221 I CA -1.418 59.798 61.300 -0.140 0.000 1.410 221 I CB -0.191 37.732 38.000 -0.128 0.000 1.392 221 I HN 0.428 nan 8.210 nan 0.000 0.545 222 P HA 0.094 nan 4.420 nan 0.000 0.271 222 P C -0.605 176.658 177.300 -0.062 0.000 1.216 222 P CA -0.199 62.856 63.100 -0.075 0.000 0.776 222 P CB 0.543 32.200 31.700 -0.072 0.000 0.881 223 S N 1.577 117.250 115.700 -0.044 0.000 2.549 223 S HA 0.361 4.832 4.470 0.000 0.000 0.283 223 S C 1.431 176.013 174.600 -0.030 0.000 1.320 223 S CA 0.604 58.782 58.200 -0.037 0.000 1.058 223 S CB -0.085 63.098 63.200 -0.028 0.000 0.882 223 S HN 0.933 nan 8.310 nan 0.000 0.498 224 G N 1.893 110.675 108.800 -0.030 0.000 2.153 224 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 224 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 224 G C 0.404 175.292 174.900 -0.020 0.000 0.994 224 G CA 0.274 45.361 45.100 -0.022 0.000 0.698 224 G HN 1.177 nan 8.290 nan 0.000 0.521 225 S N 0.044 115.722 115.700 -0.035 0.000 2.667 225 S HA 0.486 4.956 4.470 0.000 0.000 0.251 225 S C 0.952 175.528 174.600 -0.040 0.000 1.075 225 S CA 0.631 58.808 58.200 -0.038 0.000 1.130 225 S CB -0.007 63.147 63.200 -0.077 0.000 0.795 225 S HN 1.245 nan 8.310 nan 0.000 0.462 226 T N -2.119 112.421 114.554 -0.024 0.000 2.810 226 T HA 0.723 5.073 4.350 0.000 0.000 0.277 226 T C 1.275 175.980 174.700 0.008 0.000 0.973 226 T CA -0.086 62.004 62.100 -0.016 0.000 0.949 226 T CB 0.280 69.140 68.868 -0.013 0.000 1.075 226 T HN 1.070 nan 8.240 nan 0.000 0.537 227 G N 1.910 110.726 108.800 0.026 0.000 2.614 227 G HA2 -0.426 3.535 3.960 0.000 0.000 0.303 227 G HA3 -0.426 3.535 3.960 0.000 0.000 0.303 227 G C 0.889 175.826 174.900 0.063 0.000 1.270 227 G CA 1.202 46.339 45.100 0.063 0.000 0.988 227 G HN 1.265 nan 8.290 nan 0.000 0.551 228 R N 0.281 120.819 120.500 0.064 0.000 2.276 228 R HA 0.031 4.371 4.340 0.000 0.000 0.243 228 R C 2.396 178.731 176.300 0.057 0.000 1.161 228 R CA 2.148 58.275 56.100 0.045 0.000 1.007 228 R CB -0.532 29.773 30.300 0.009 0.000 0.867 228 R HN 0.474 nan 8.270 nan 0.000 0.472 229 L N 0.848 122.105 121.223 0.056 0.000 2.554 229 L HA 0.169 4.509 4.340 0.000 0.000 0.226 229 L C 0.723 177.627 176.870 0.057 0.000 1.137 229 L CA 0.109 55.005 54.840 0.093 0.000 0.863 229 L CB -0.245 41.853 42.059 0.065 0.000 0.985 229 L HN 0.243 nan 8.230 nan 0.000 0.451 230 L N 0.318 121.548 121.223 0.011 0.000 4.312 230 L HA -0.306 4.034 4.340 0.000 0.000 0.427 230 L C 1.145 177.915 176.870 -0.166 0.000 1.149 230 L CA 0.462 55.271 54.840 -0.052 0.000 0.978 230 L CB -2.406 39.641 42.059 -0.021 0.000 1.963 230 L HN 0.569 nan 8.230 nan 0.000 0.970 231 G N -0.782 107.917 108.800 -0.168 0.000 2.198 231 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 231 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 231 G C 0.560 175.208 174.900 -0.420 0.000 1.025 231 G CA 0.558 45.511 45.100 -0.246 0.000 0.769 231 G HN 0.456 nan 8.290 nan 0.000 0.507 232 L N -2.726 118.197 121.223 -0.500 0.000 2.758 232 L HA 0.463 4.804 4.340 0.000 0.000 0.234 232 L C 0.497 176.787 176.870 -0.967 0.000 1.049 232 L CA 0.066 54.368 54.840 -0.897 0.000 0.908 232 L CB 0.304 41.604 42.059 -1.265 0.000 1.362 232 L HN 0.123 nan 8.230 nan 0.000 0.499 233 F N 0.284 120.164 119.950 -0.116 0.000 2.522 233 F HA 0.426 4.953 4.527 0.000 0.000 0.324 233 F C -1.692 174.069 175.800 -0.065 0.000 1.077 233 F CA -2.153 55.800 58.000 -0.078 0.000 0.944 233 F CB 0.582 39.545 39.000 -0.061 0.000 1.175 233 F HN -0.282 nan 8.300 nan 0.000 0.468 234 P HA 0.043 nan 4.420 nan 0.000 0.235 234 P C -0.824 176.509 177.300 0.055 0.000 1.177 234 P CA 0.861 63.995 63.100 0.056 0.000 0.785 234 P CB 0.338 32.060 31.700 0.036 0.000 0.885 235 D N -1.948 118.497 120.400 0.076 0.000 2.665 235 D HA 0.413 5.054 4.640 0.000 0.000 0.287 235 D C -0.890 175.413 176.300 0.005 0.000 1.266 235 D CA -1.014 53.004 54.000 0.031 0.000 0.830 235 D CB 0.090 40.897 40.800 0.011 0.000 1.356 235 D HN -0.160 nan 8.370 nan 0.000 0.437 236 A N 0.325 123.128 122.820 -0.029 0.000 2.988 236 A HA 0.296 4.616 4.320 0.000 0.000 0.288 236 A C -0.225 177.302 177.584 -0.095 0.000 1.385 236 A CA -0.532 51.461 52.037 -0.074 0.000 1.001 236 A CB -1.354 17.610 19.000 -0.060 0.000 1.071 236 A HN 0.449 nan 8.150 nan 0.000 0.608 237 N N 0.000 118.644 118.700 -0.093 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.051 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667