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 2ef6_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNXX XETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 D N 1.157 121.561 120.400 0.007 0.000 2.362 2 D HA 0.434 5.072 4.640 -0.004 0.000 0.238 2 D C 0.181 176.501 176.300 0.033 0.000 1.212 2 D CA 0.903 54.905 54.000 0.003 0.000 0.902 2 D CB 0.567 41.341 40.800 -0.042 0.000 1.180 2 D HN 0.425 nan 8.370 nan 0.000 0.445 3 T N 1.715 116.297 114.554 0.047 0.000 2.767 3 T HA 0.451 4.799 4.350 -0.004 0.000 0.284 3 T C 0.020 174.757 174.700 0.062 0.000 0.973 3 T CA -0.578 61.567 62.100 0.075 0.000 0.996 3 T CB 0.684 69.609 68.868 0.094 0.000 0.927 3 T HN 0.101 nan 8.240 nan 0.000 0.456 4 I N 3.785 124.403 120.570 0.081 0.000 2.466 4 I HA 0.424 4.592 4.170 -0.004 0.000 0.289 4 I C -0.466 175.730 176.117 0.131 0.000 1.026 4 I CA -0.856 60.466 61.300 0.038 0.000 1.078 4 I CB 1.895 39.770 38.000 -0.209 0.000 1.249 4 I HN 0.342 nan 8.210 nan 0.000 0.429 5 V N 5.415 125.392 119.914 0.105 0.000 2.495 5 V HA 0.891 5.009 4.120 -0.004 0.000 0.298 5 V C 0.057 176.227 176.094 0.127 0.000 1.031 5 V CA -0.401 61.983 62.300 0.140 0.000 0.871 5 V CB 1.795 33.693 31.823 0.125 0.000 0.988 5 V HN 0.909 nan 8.190 nan 0.000 0.432 6 A N 4.135 127.066 122.820 0.186 0.000 2.587 6 A HA 0.877 5.194 4.320 -0.004 0.000 0.293 6 A C -1.448 176.287 177.584 0.251 0.000 1.087 6 A CA -0.550 51.598 52.037 0.185 0.000 0.692 6 A CB 2.179 21.261 19.000 0.137 0.000 1.291 6 A HN 0.597 nan 8.150 nan 0.000 0.407 7 V N 2.409 122.509 119.914 0.310 0.000 2.334 7 V HA 0.372 4.489 4.120 -0.004 0.000 0.281 7 V C -0.096 176.122 176.094 0.206 0.000 1.016 7 V CA -0.353 62.114 62.300 0.277 0.000 0.832 7 V CB 0.949 32.983 31.823 0.352 0.000 0.999 7 V HN 0.961 nan 8.190 nan 0.000 0.439 8 E N 5.335 125.611 120.200 0.128 0.000 2.216 8 E HA 0.602 4.950 4.350 -0.004 0.000 0.279 8 E C -1.333 175.233 176.600 -0.056 0.000 0.997 8 E CA -0.940 55.495 56.400 0.060 0.000 0.817 8 E CB 1.693 31.445 29.700 0.086 0.000 1.096 8 E HN 0.334 nan 8.360 nan 0.000 0.393 9 L N 3.455 124.590 121.223 -0.148 0.000 2.321 9 L HA 0.244 4.581 4.340 -0.004 0.000 0.272 9 L C -0.638 176.212 176.870 -0.034 0.000 1.050 9 L CA -0.266 54.345 54.840 -0.381 0.000 0.893 9 L CB 0.585 42.235 42.059 -0.681 0.000 1.272 9 L HN 0.622 nan 8.230 nan 0.000 0.435 10 D N 0.947 121.329 120.400 -0.030 0.000 2.373 10 D HA 0.173 4.811 4.640 -0.004 0.000 0.227 10 D C 1.135 177.461 176.300 0.043 0.000 1.091 10 D CA -0.099 53.857 54.000 -0.072 0.000 0.840 10 D CB 1.403 41.983 40.800 -0.366 0.000 1.060 10 D HN 0.556 nan 8.370 nan 0.000 0.502 11 T N 0.996 115.678 114.554 0.213 0.000 3.081 11 T HA 0.038 4.386 4.350 -0.004 0.000 0.255 11 T C 0.560 175.414 174.700 0.257 0.000 1.113 11 T CA 0.167 62.413 62.100 0.242 0.000 1.082 11 T CB -0.189 68.822 68.868 0.238 0.000 0.939 11 T HN 0.378 nan 8.240 nan 0.000 0.506 12 Y N 2.284 122.618 120.300 0.056 0.000 2.332 12 Y HA 0.467 5.015 4.550 -0.004 0.000 0.326 12 Y C -3.065 172.825 175.900 -0.018 0.000 0.978 12 Y CA -3.053 55.021 58.100 -0.044 0.000 1.205 12 Y CB 1.962 40.399 38.460 -0.038 0.000 1.131 12 Y HN -0.064 nan 8.280 nan 0.000 0.462 13 P HA 0.116 nan 4.420 nan 0.000 0.268 13 P C -1.307 175.728 177.300 -0.442 0.000 1.282 13 P CA 0.309 63.179 63.100 -0.382 0.000 0.880 13 P CB 0.077 31.551 31.700 -0.377 0.000 0.971 14 N N 1.326 119.962 118.700 -0.106 0.000 3.083 14 N HA 0.072 4.810 4.740 -0.004 0.000 0.260 14 N C 1.090 176.570 175.510 -0.051 0.000 1.163 14 N CA -0.214 52.840 53.050 0.007 0.000 1.060 14 N CB 0.130 38.694 38.487 0.130 0.000 1.345 14 N HN 0.317 nan 8.380 nan 0.000 0.515 15 T N -3.045 111.449 114.554 -0.100 0.000 3.072 15 T HA -0.059 4.289 4.350 -0.004 0.000 0.266 15 T C 0.967 175.624 174.700 -0.072 0.000 1.127 15 T CA 0.723 62.755 62.100 -0.113 0.000 1.107 15 T CB 0.153 68.944 68.868 -0.128 0.000 0.910 15 T HN 0.264 nan 8.240 nan 0.000 0.513 16 D N 1.735 122.111 120.400 -0.040 0.000 2.317 16 D HA 0.079 4.716 4.640 -0.004 0.000 0.211 16 D C 1.393 177.674 176.300 -0.032 0.000 0.966 16 D CA 0.811 54.795 54.000 -0.027 0.000 0.876 16 D CB 0.149 40.945 40.800 -0.007 0.000 0.927 16 D HN 0.676 nan 8.370 nan 0.000 0.519 17 I N -3.999 116.550 120.570 -0.035 0.000 3.762 17 I HA 0.480 4.648 4.170 -0.004 0.000 0.333 17 I C 1.045 177.121 176.117 -0.068 0.000 1.566 17 I CA -0.382 60.891 61.300 -0.044 0.000 1.129 17 I CB 0.915 38.897 38.000 -0.029 0.000 1.218 17 I HN -0.090 nan 8.210 nan 0.000 0.456 18 G N 0.193 108.944 108.800 -0.083 0.000 2.175 18 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.244 18 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.244 18 G C -0.158 174.647 174.900 -0.158 0.000 0.982 18 G CA 0.064 45.098 45.100 -0.110 0.000 0.641 18 G HN 0.475 nan 8.290 nan 0.000 0.527 19 D N 2.280 122.583 120.400 -0.162 0.000 2.449 19 D HA 0.386 5.023 4.640 -0.004 0.000 0.236 19 D C -1.191 174.860 176.300 -0.414 0.000 1.149 19 D CA -0.490 53.334 54.000 -0.294 0.000 0.878 19 D CB 0.899 41.620 40.800 -0.132 0.000 1.198 19 D HN 0.275 nan 8.370 nan 0.000 0.446 20 P HA 0.044 nan 4.420 nan 0.000 0.272 20 P C -0.217 176.619 177.300 -0.775 0.000 1.240 20 P CA -0.394 62.244 63.100 -0.771 0.000 0.791 20 P CB 0.519 31.538 31.700 -1.135 0.000 0.978 21 N N 0.464 118.755 118.700 -0.681 0.000 3.111 21 N HA 0.120 4.858 4.740 -0.004 0.000 0.302 21 N C -1.143 174.272 175.510 -0.159 0.000 1.317 21 N CA -0.237 52.615 53.050 -0.330 0.000 1.151 21 N CB -1.091 37.318 38.487 -0.130 0.000 1.456 21 N HN 0.298 nan 8.380 nan 0.000 0.547 22 Y N -3.614 116.710 120.300 0.039 0.000 2.687 22 Y HA 0.479 5.027 4.550 -0.002 0.000 0.338 22 Y C -3.079 172.975 175.900 0.256 0.000 1.189 22 Y CA -2.840 55.322 58.100 0.103 0.000 1.097 22 Y CB -0.124 38.389 38.460 0.090 0.000 1.342 22 Y HN -0.086 nan 8.280 nan 0.000 0.461 23 P HA 0.155 nan 4.420 nan 0.000 0.267 23 P C -0.788 176.872 177.300 0.600 0.000 1.200 23 P CA 0.915 64.233 63.100 0.365 0.000 0.772 23 P CB 0.241 32.020 31.700 0.133 0.000 0.855 24 H N 0.776 120.182 119.070 0.560 0.000 3.037 24 H HA 0.498 5.051 4.556 -0.004 0.000 0.336 24 H C -0.775 174.765 175.328 0.354 0.000 1.323 24 H CA -1.126 55.217 56.048 0.491 0.000 1.159 24 H CB 0.600 30.574 29.762 0.352 0.000 1.882 24 H HN 0.338 nan 8.280 nan 0.000 0.535 25 I N -0.262 120.476 120.570 0.280 0.000 2.437 25 I HA 0.855 5.023 4.170 -0.004 0.000 0.298 25 I C -0.057 176.164 176.117 0.173 0.000 0.984 25 I CA -0.707 60.626 61.300 0.055 0.000 1.214 25 I CB 1.951 39.867 38.000 -0.140 0.000 1.365 25 I HN 0.739 nan 8.210 nan 0.000 0.469 26 G N 5.501 114.380 108.800 0.132 0.000 2.660 26 G HA2 0.677 4.635 3.960 -0.004 0.000 0.294 26 G HA3 0.677 4.635 3.960 -0.004 0.000 0.294 26 G C -1.340 173.627 174.900 0.112 0.000 1.369 26 G CA -0.832 44.356 45.100 0.147 0.000 0.912 26 G HN 0.644 nan 8.290 nan 0.000 0.479 27 I N 1.525 122.139 120.570 0.074 0.000 2.330 27 I HA 0.243 4.411 4.170 -0.004 0.000 0.289 27 I C -1.045 175.088 176.117 0.028 0.000 1.001 27 I CA -0.725 60.627 61.300 0.087 0.000 1.193 27 I CB 1.780 39.846 38.000 0.110 0.000 1.345 27 I HN 0.222 nan 8.210 nan 0.000 0.461 28 D N 8.003 128.472 120.400 0.114 0.000 2.392 28 D HA 0.388 5.026 4.640 -0.004 0.000 0.228 28 D C -0.253 176.147 176.300 0.166 0.000 1.074 28 D CA -0.139 53.936 54.000 0.124 0.000 0.838 28 D CB 1.887 42.850 40.800 0.273 0.000 1.067 28 D HN 0.176 nan 8.370 nan 0.000 0.511 29 I N 2.472 123.093 120.570 0.086 0.000 2.371 29 I HA 0.127 4.295 4.170 -0.004 0.000 0.282 29 I C 0.916 177.099 176.117 0.111 0.000 1.031 29 I CA -0.427 60.951 61.300 0.130 0.000 1.180 29 I CB 0.823 38.919 38.000 0.159 0.000 1.336 29 I HN 0.422 nan 8.210 nan 0.000 0.467 30 K N 1.880 122.395 120.400 0.192 0.000 3.104 30 K HA -0.217 4.100 4.320 -0.004 0.000 0.285 30 K C 0.179 176.836 176.600 0.096 0.000 1.136 30 K CA 1.011 57.424 56.287 0.210 0.000 0.842 30 K CB -0.603 31.973 32.500 0.126 0.000 1.217 30 K HN 0.647 nan 8.250 nan 0.000 0.467 31 S N -0.894 114.723 115.700 -0.138 0.000 2.535 31 S HA 0.274 4.741 4.470 -0.004 0.000 0.272 31 S C 0.236 174.150 174.600 -1.143 0.000 1.149 31 S CA -0.435 57.387 58.200 -0.630 0.000 0.888 31 S CB 2.222 65.246 63.200 -0.293 0.000 1.110 31 S HN 0.027 nan 8.310 nan 0.000 0.463 32 V N 4.163 123.146 119.914 -1.552 0.000 3.078 32 V HA 0.157 4.275 4.120 -0.004 0.000 0.265 32 V C 0.931 176.828 176.094 -0.328 0.000 1.122 32 V CA 1.315 63.099 62.300 -0.861 0.000 1.141 32 V CB -0.573 30.975 31.823 -0.458 0.000 0.735 32 V HN 0.691 nan 8.190 nan 0.000 0.498 33 R N 1.350 121.659 120.500 -0.319 0.000 2.419 33 R HA 0.274 4.612 4.340 -0.004 0.000 0.305 33 R C 0.507 176.711 176.300 -0.160 0.000 1.242 33 R CA -0.098 55.890 56.100 -0.186 0.000 1.105 33 R CB 0.465 30.667 30.300 -0.163 0.000 1.116 33 R HN 0.332 nan 8.270 nan 0.000 0.523 34 S N 2.420 118.054 115.700 -0.111 0.000 2.553 34 S HA -0.058 4.410 4.470 -0.004 0.000 0.293 34 S C 1.254 175.747 174.600 -0.178 0.000 1.296 34 S CA 0.057 58.195 58.200 -0.102 0.000 1.046 34 S CB 0.594 63.776 63.200 -0.029 0.000 0.810 34 S HN 0.450 nan 8.310 nan 0.000 0.505 35 K N 1.471 121.691 120.400 -0.299 0.000 2.243 35 K HA 0.205 4.522 4.320 -0.004 0.000 0.201 35 K C 0.313 176.674 176.600 -0.399 0.000 1.051 35 K CA 0.970 56.963 56.287 -0.490 0.000 0.970 35 K CB 0.094 31.924 32.500 -1.118 0.000 0.755 35 K HN 0.475 nan 8.250 nan 0.000 0.465 36 K N 0.136 120.377 120.400 -0.265 0.000 2.546 36 K HA 0.227 4.545 4.320 -0.004 0.000 0.264 36 K C -1.089 175.512 176.600 0.003 0.000 0.937 36 K CA -0.387 55.853 56.287 -0.078 0.000 0.833 36 K CB 2.398 34.908 32.500 0.017 0.000 1.378 36 K HN 0.047 nan 8.250 nan 0.000 0.432 37 T N -1.559 113.026 114.554 0.051 0.000 2.896 37 T HA 0.868 5.216 4.350 -0.004 0.000 0.297 37 T C -1.283 173.517 174.700 0.167 0.000 1.108 37 T CA -0.887 61.286 62.100 0.123 0.000 1.004 37 T CB 1.957 70.868 68.868 0.072 0.000 1.159 37 T HN 0.565 nan 8.240 nan 0.000 0.499 38 A N 1.545 124.503 122.820 0.231 0.000 2.414 38 A HA 0.751 5.069 4.320 -0.004 0.000 0.306 38 A C -0.272 177.513 177.584 0.336 0.000 1.054 38 A CA -1.053 51.118 52.037 0.223 0.000 0.724 38 A CB 1.512 20.606 19.000 0.156 0.000 1.267 38 A HN 1.097 nan 8.150 nan 0.000 0.418 39 K N 1.006 121.541 120.400 0.225 0.000 2.448 39 K HA 0.182 4.500 4.320 -0.004 0.000 0.278 39 K C -1.131 175.649 176.600 0.299 0.000 1.009 39 K CA 0.188 56.551 56.287 0.126 0.000 0.995 39 K CB 0.426 32.611 32.500 -0.526 0.000 0.917 39 K HN 0.664 nan 8.250 nan 0.000 0.481 40 W N 5.808 127.207 121.300 0.165 0.000 2.619 40 W HA 0.250 4.906 4.660 -0.006 0.000 0.327 40 W C -1.288 175.317 176.519 0.144 0.000 1.027 40 W CA -1.124 56.312 57.345 0.151 0.000 1.233 40 W CB 0.772 30.333 29.460 0.169 0.000 1.370 40 W HN 0.590 nan 8.180 nan 0.000 0.453 41 N N 7.662 126.335 118.700 -0.045 0.000 2.482 41 N HA 0.053 4.791 4.740 -0.004 0.000 0.242 41 N C -0.111 175.010 175.510 -0.648 0.000 1.100 41 N CA -0.190 52.687 53.050 -0.287 0.000 0.946 41 N CB 0.388 38.808 38.487 -0.113 0.000 1.227 41 N HN 0.503 nan 8.380 nan 0.000 0.508 42 M N 3.218 122.142 119.600 -1.128 0.000 2.246 42 M HA 0.026 4.504 4.480 -0.004 0.000 0.350 42 M C -0.620 175.376 176.300 -0.507 0.000 1.406 42 M CA 0.507 55.176 55.300 -1.050 0.000 1.089 42 M CB 0.307 32.162 32.600 -1.241 0.000 1.782 42 M HN 0.469 nan 8.290 nan 0.000 0.457 43 Q N 4.420 123.863 119.800 -0.594 0.000 2.360 43 Q HA 0.231 4.569 4.340 -0.004 0.000 0.254 43 Q C -0.137 175.673 176.000 -0.316 0.000 0.975 43 Q CA -0.329 55.095 55.803 -0.632 0.000 0.912 43 Q CB 0.776 28.849 28.738 -1.109 0.000 1.212 43 Q HN 0.606 nan 8.270 nan 0.000 0.452 44 N N 1.576 120.162 118.700 -0.190 0.000 2.447 44 N HA -0.039 4.699 4.740 -0.004 0.000 0.263 44 N C 0.686 176.171 175.510 -0.043 0.000 1.226 44 N CA 1.173 54.177 53.050 -0.077 0.000 0.906 44 N CB 0.461 38.903 38.487 -0.077 0.000 1.060 44 N HN 0.928 nan 8.380 nan 0.000 0.468 45 G N 2.228 111.045 108.800 0.028 0.000 2.166 45 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.260 45 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.260 45 G C -0.048 174.877 174.900 0.042 0.000 0.986 45 G CA 0.370 45.496 45.100 0.043 0.000 0.683 45 G HN 0.568 nan 8.290 nan 0.000 0.527 46 K N -0.242 120.181 120.400 0.037 0.000 2.095 46 K HA 0.654 4.972 4.320 -0.004 0.000 0.252 46 K C 0.407 177.126 176.600 0.198 0.000 0.977 46 K CA -0.905 55.425 56.287 0.071 0.000 0.900 46 K CB 1.721 34.175 32.500 -0.077 0.000 1.060 46 K HN 0.072 nan 8.250 nan 0.000 0.449 47 V N 1.687 121.683 119.914 0.136 0.000 2.406 47 V HA 0.377 4.494 4.120 -0.004 0.000 0.272 47 V C 0.759 176.754 176.094 -0.165 0.000 1.043 47 V CA -0.458 61.831 62.300 -0.019 0.000 0.915 47 V CB 0.941 32.751 31.823 -0.021 0.000 0.988 47 V HN 0.819 nan 8.190 nan 0.000 0.466 48 G N 3.225 111.532 108.800 -0.821 0.000 2.489 48 G HA2 0.678 4.636 3.960 -0.004 0.000 0.327 48 G HA3 0.678 4.636 3.960 -0.004 0.000 0.327 48 G C -0.683 173.498 174.900 -1.197 0.000 1.189 48 G CA -0.462 43.785 45.100 -1.422 0.000 0.962 48 G HN 0.558 nan 8.290 nan 0.000 0.486 49 T N 0.114 114.261 114.554 -0.678 0.000 2.841 49 T HA 0.645 4.993 4.350 -0.004 0.000 0.285 49 T C -0.186 174.282 174.700 -0.387 0.000 0.991 49 T CA -0.140 61.698 62.100 -0.437 0.000 0.966 49 T CB 1.592 70.251 68.868 -0.349 0.000 0.962 49 T HN 0.902 nan 8.240 nan 0.000 0.438 50 A N 3.060 125.548 122.820 -0.554 0.000 2.317 50 A HA 0.751 5.069 4.320 -0.004 0.000 0.327 50 A C -0.978 176.247 177.584 -0.598 0.000 1.178 50 A CA -0.635 51.022 52.037 -0.633 0.000 0.817 50 A CB 0.388 18.760 19.000 -1.047 0.000 1.189 50 A HN 0.974 nan 8.150 nan 0.000 0.489 51 H N 0.755 119.713 119.070 -0.186 0.000 2.547 51 H HA 0.593 5.147 4.556 -0.003 0.000 0.342 51 H C -1.013 174.274 175.328 -0.068 0.000 1.048 51 H CA -0.198 55.789 56.048 -0.102 0.000 1.204 51 H CB 1.536 31.253 29.762 -0.075 0.000 1.493 51 H HN 0.558 nan 8.280 nan 0.000 0.511 52 I N 4.175 124.787 120.570 0.070 0.000 2.474 52 I HA 0.389 4.557 4.170 -0.004 0.000 0.294 52 I C -0.627 175.519 176.117 0.047 0.000 1.005 52 I CA -0.288 61.064 61.300 0.087 0.000 1.113 52 I CB 1.694 39.773 38.000 0.131 0.000 1.289 52 I HN 0.454 nan 8.210 nan 0.000 0.436 53 I N 5.674 126.249 120.570 0.009 0.000 2.548 53 I HA 0.312 4.480 4.170 -0.004 0.000 0.287 53 I C -1.603 174.409 176.117 -0.175 0.000 1.103 53 I CA -0.750 60.483 61.300 -0.110 0.000 1.049 53 I CB 1.999 39.941 38.000 -0.097 0.000 1.232 53 I HN 0.455 nan 8.210 nan 0.000 0.429 54 Y N 6.840 126.758 120.300 -0.638 0.000 2.391 54 Y HA 0.547 5.095 4.550 -0.003 0.000 0.341 54 Y C -0.910 174.734 175.900 -0.428 0.000 0.965 54 Y CA -0.881 56.846 58.100 -0.622 0.000 1.067 54 Y CB 1.659 39.435 38.460 -1.139 0.000 1.199 54 Y HN 0.705 nan 8.280 nan 0.000 0.450 55 N N 1.307 119.445 118.700 -0.938 0.000 2.314 55 N HA 0.306 5.044 4.740 -0.004 0.000 0.304 55 N C 0.124 174.943 175.510 -1.152 0.000 1.073 55 N CA -0.333 52.200 53.050 -0.862 0.000 0.822 55 N CB 2.020 40.256 38.487 -0.419 0.000 1.280 55 N HN 0.503 nan 8.380 nan 0.000 0.489 56 S N 1.161 116.484 115.700 -0.629 0.000 2.442 56 S HA -0.124 4.344 4.470 -0.004 0.000 0.236 56 S C 1.242 175.725 174.600 -0.195 0.000 1.007 56 S CA 0.882 58.928 58.200 -0.258 0.000 0.965 56 S CB -0.383 62.827 63.200 0.016 0.000 0.773 56 S HN 0.439 nan 8.310 nan 0.000 0.504 57 V N 1.374 121.158 119.914 -0.217 0.000 2.331 57 V HA 0.162 4.280 4.120 -0.004 0.000 0.242 57 V C 2.873 178.877 176.094 -0.151 0.000 1.034 57 V CA 1.623 63.836 62.300 -0.145 0.000 1.027 57 V CB -1.383 30.366 31.823 -0.124 0.000 0.667 57 V HN 0.622 nan 8.190 nan 0.000 0.457 58 G N -1.246 107.434 108.800 -0.200 0.000 2.572 58 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.216 58 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.216 58 G C 0.747 175.545 174.900 -0.170 0.000 1.133 58 G CA 0.085 45.084 45.100 -0.168 0.000 0.791 58 G HN 0.514 nan 8.290 nan 0.000 0.538 59 K N -0.643 119.618 120.400 -0.232 0.000 3.451 59 K HA -0.218 4.100 4.320 -0.004 0.000 0.273 59 K C 0.105 176.670 176.600 -0.058 0.000 0.944 59 K CA 0.590 56.798 56.287 -0.131 0.000 0.734 59 K CB -0.809 31.662 32.500 -0.049 0.000 1.437 59 K HN 0.546 nan 8.250 nan 0.000 0.454 60 R N 1.378 121.809 120.500 -0.114 0.000 2.522 60 R HA 0.347 4.685 4.340 -0.004 0.000 0.283 60 R C -1.765 174.598 176.300 0.106 0.000 1.074 60 R CA -0.943 55.155 56.100 -0.003 0.000 0.925 60 R CB 0.961 31.227 30.300 -0.057 0.000 1.205 60 R HN 0.108 nan 8.270 nan 0.000 0.436 61 L N 3.226 124.607 121.223 0.264 0.000 2.272 61 L HA 0.551 4.889 4.340 -0.004 0.000 0.289 61 L C -1.279 175.708 176.870 0.195 0.000 1.032 61 L CA 0.293 55.316 54.840 0.305 0.000 0.810 61 L CB 1.728 43.994 42.059 0.345 0.000 1.205 61 L HN 0.613 nan 8.230 nan 0.000 0.422 62 S N 3.608 119.384 115.700 0.127 0.000 2.513 62 S HA 0.962 5.430 4.470 -0.004 0.000 0.299 62 S C -0.806 173.852 174.600 0.096 0.000 1.087 62 S CA -0.435 57.821 58.200 0.093 0.000 1.012 62 S CB 1.811 65.032 63.200 0.035 0.000 1.044 62 S HN 0.931 nan 8.310 nan 0.000 0.485 63 A N 1.957 124.828 122.820 0.086 0.000 2.422 63 A HA 0.824 5.142 4.320 -0.004 0.000 0.302 63 A C -0.933 176.670 177.584 0.033 0.000 1.041 63 A CA -0.726 51.350 52.037 0.065 0.000 0.708 63 A CB 1.047 20.089 19.000 0.071 0.000 1.257 63 A HN 0.712 nan 8.150 nan 0.000 0.414 64 V N 0.162 120.093 119.914 0.028 0.000 2.864 64 V HA 0.856 4.973 4.120 -0.004 0.000 0.314 64 V C -0.431 175.633 176.094 -0.050 0.000 1.073 64 V CA -0.861 61.451 62.300 0.019 0.000 0.956 64 V CB 1.588 33.459 31.823 0.079 0.000 1.023 64 V HN 0.708 nan 8.190 nan 0.000 0.435 65 V N 2.374 122.238 119.914 -0.083 0.000 2.623 65 V HA 0.777 4.895 4.120 -0.004 0.000 0.304 65 V C -0.098 175.986 176.094 -0.016 0.000 1.054 65 V CA -0.073 62.136 62.300 -0.152 0.000 0.882 65 V CB 1.814 33.371 31.823 -0.443 0.000 1.002 65 V HN 1.217 nan 8.190 nan 0.000 0.424 66 S N 3.833 119.488 115.700 -0.075 0.000 2.661 66 S HA 0.904 5.372 4.470 -0.004 0.000 0.285 66 S C -1.518 172.949 174.600 -0.223 0.000 1.138 66 S CA -0.776 57.418 58.200 -0.011 0.000 0.855 66 S CB 2.220 65.450 63.200 0.050 0.000 1.136 66 S HN 0.420 nan 8.310 nan 0.000 0.484 67 Y N -0.318 120.036 120.300 0.089 0.000 2.605 67 Y HA 0.505 5.052 4.550 -0.006 0.000 0.343 67 Y C -2.071 173.844 175.900 0.027 0.000 1.036 67 Y CA -2.125 55.998 58.100 0.037 0.000 1.065 67 Y CB 1.682 40.179 38.460 0.062 0.000 1.288 67 Y HN 0.422 nan 8.280 nan 0.000 0.481 68 P HA -0.147 nan 4.420 nan 0.000 0.221 68 P C 0.839 178.193 177.300 0.090 0.000 1.145 68 P CA 1.567 64.729 63.100 0.103 0.000 0.795 68 P CB 0.212 31.959 31.700 0.079 0.000 0.775 69 N N -0.679 118.082 118.700 0.102 0.000 2.453 69 N HA -0.055 4.683 4.740 -0.004 0.000 0.183 69 N C 1.389 176.940 175.510 0.070 0.000 1.041 69 N CA 1.650 54.740 53.050 0.067 0.000 0.900 69 N CB -0.980 37.531 38.487 0.041 0.000 0.961 69 N HN 0.243 nan 8.380 nan 0.000 0.443 70 G N -0.759 108.098 108.800 0.096 0.000 2.231 70 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.206 70 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.206 70 G C -0.782 174.181 174.900 0.105 0.000 0.996 70 G CA -0.024 45.126 45.100 0.083 0.000 0.645 70 G HN 0.414 nan 8.290 nan 0.000 0.498 71 D N 2.012 122.494 120.400 0.138 0.000 2.382 71 D HA 0.500 5.138 4.640 -0.004 0.000 0.259 71 D C 0.682 177.116 176.300 0.223 0.000 1.224 71 D CA 1.237 55.336 54.000 0.164 0.000 0.894 71 D CB 1.060 41.962 40.800 0.169 0.000 1.127 71 D HN 0.621 nan 8.370 nan 0.000 0.487 72 S N 0.706 116.514 115.700 0.180 0.000 2.568 72 S HA 0.883 5.351 4.470 -0.004 0.000 0.293 72 S C -0.710 174.003 174.600 0.189 0.000 1.089 72 S CA -1.079 57.229 58.200 0.180 0.000 0.945 72 S CB 2.218 65.485 63.200 0.113 0.000 1.077 72 S HN 0.375 nan 8.310 nan 0.000 0.485 73 A N 0.877 123.808 122.820 0.184 0.000 2.365 73 A HA 0.865 5.183 4.320 -0.004 0.000 0.318 73 A C -0.283 177.346 177.584 0.075 0.000 1.091 73 A CA -0.761 51.369 52.037 0.156 0.000 0.763 73 A CB 1.728 20.875 19.000 0.245 0.000 1.248 73 A HN 0.961 nan 8.150 nan 0.000 0.442 74 T N 0.606 115.206 114.554 0.076 0.000 2.861 74 T HA 0.611 4.959 4.350 -0.004 0.000 0.287 74 T C -1.634 173.109 174.700 0.071 0.000 1.003 74 T CA -0.400 61.735 62.100 0.058 0.000 0.977 74 T CB 1.129 70.027 68.868 0.049 0.000 0.996 74 T HN 1.474 nan 8.240 nan 0.000 0.448 75 V N 3.716 123.673 119.914 0.071 0.000 2.888 75 V HA 0.836 4.954 4.120 -0.004 0.000 0.309 75 V C -0.978 175.181 176.094 0.109 0.000 1.114 75 V CA -0.282 62.075 62.300 0.095 0.000 0.940 75 V CB 2.554 34.439 31.823 0.104 0.000 1.021 75 V HN 1.011 nan 8.190 nan 0.000 0.426 76 S N 4.642 120.419 115.700 0.129 0.000 2.548 76 S HA 0.784 5.252 4.470 -0.004 0.000 0.286 76 S C -1.978 172.766 174.600 0.240 0.000 1.098 76 S CA -0.411 57.878 58.200 0.148 0.000 0.930 76 S CB 1.818 65.073 63.200 0.091 0.000 1.070 76 S HN 0.808 nan 8.310 nan 0.000 0.480 77 Y N 1.465 121.811 120.300 0.078 0.000 2.433 77 Y HA 0.388 4.935 4.550 -0.004 0.000 0.337 77 Y C -1.574 174.377 175.900 0.085 0.000 1.026 77 Y CA -1.271 56.876 58.100 0.077 0.000 1.037 77 Y CB 1.079 39.590 38.460 0.086 0.000 1.245 77 Y HN 0.520 nan 8.280 nan 0.000 0.443 78 D N 4.735 124.874 120.400 -0.434 0.000 2.338 78 D HA 0.411 5.049 4.640 -0.004 0.000 0.255 78 D C -1.027 174.888 176.300 -0.642 0.000 1.237 78 D CA 0.773 54.537 54.000 -0.393 0.000 0.883 78 D CB 1.254 41.907 40.800 -0.245 0.000 1.087 78 D HN 0.368 nan 8.370 nan 0.000 0.485 79 V N 2.656 122.402 119.914 -0.281 0.000 2.882 79 V HA 0.162 4.279 4.120 -0.004 0.000 0.295 79 V C -1.770 174.353 176.094 0.048 0.000 1.273 79 V CA -0.896 61.299 62.300 -0.175 0.000 0.949 79 V CB 2.515 34.271 31.823 -0.112 0.000 1.071 79 V HN 0.313 nan 8.190 nan 0.000 0.432 80 D N 5.652 126.056 120.400 0.006 0.000 2.380 80 D HA 0.269 4.907 4.640 -0.004 0.000 0.230 80 D C 0.817 177.088 176.300 -0.049 0.000 1.154 80 D CA -0.302 53.716 54.000 0.031 0.000 0.859 80 D CB 1.584 42.359 40.800 -0.042 0.000 1.045 80 D HN 0.390 nan 8.370 nan 0.000 0.495 81 L N 3.360 124.552 121.223 -0.052 0.000 2.275 81 L HA -0.070 4.268 4.340 -0.004 0.000 0.215 81 L C 1.564 178.192 176.870 -0.404 0.000 1.119 81 L CA 1.004 55.727 54.840 -0.196 0.000 0.790 81 L CB -0.727 41.118 42.059 -0.356 0.000 0.919 81 L HN 0.396 nan 8.230 nan 0.000 0.443 82 D N -0.105 119.929 120.400 -0.610 0.000 2.203 82 D HA -0.199 4.439 4.640 -0.004 0.000 0.199 82 D C 1.623 177.349 176.300 -0.957 0.000 0.997 82 D CA 1.029 54.204 54.000 -1.376 0.000 0.863 82 D CB -0.095 40.189 40.800 -0.860 0.000 0.928 82 D HN 0.328 nan 8.370 nan 0.000 0.458 83 N N -0.632 117.810 118.700 -0.430 0.000 2.412 83 N HA 0.006 4.744 4.740 -0.004 0.000 0.184 83 N C 1.344 176.796 175.510 -0.097 0.000 1.101 83 N CA 0.135 53.057 53.050 -0.213 0.000 0.881 83 N CB 1.070 39.484 38.487 -0.121 0.000 0.969 83 N HN 0.144 nan 8.380 nan 0.000 0.459 84 V N -0.091 119.769 119.914 -0.090 0.000 2.948 84 V HA 0.243 4.361 4.120 -0.004 0.000 0.234 84 V C 0.816 176.967 176.094 0.096 0.000 1.205 84 V CA 0.220 62.532 62.300 0.020 0.000 1.234 84 V CB 0.533 32.374 31.823 0.030 0.000 1.020 84 V HN -0.020 nan 8.190 nan 0.000 0.491 85 L N 2.188 123.495 121.223 0.139 0.000 2.379 85 L HA 0.407 4.745 4.340 -0.004 0.000 0.269 85 L C -2.260 174.915 176.870 0.509 0.000 1.084 85 L CA -1.687 53.318 54.840 0.276 0.000 0.802 85 L CB 0.901 43.126 42.059 0.277 0.000 1.175 85 L HN 0.141 nan 8.230 nan 0.000 0.448 86 P HA 0.083 nan 4.420 nan 0.000 0.274 86 P C 0.030 177.437 177.300 0.178 0.000 1.246 86 P CA -0.340 62.949 63.100 0.316 0.000 0.795 86 P CB 0.641 32.448 31.700 0.178 0.000 1.006 87 E N 0.167 120.186 120.200 -0.302 0.000 2.086 87 E HA -0.190 4.158 4.350 -0.004 0.000 0.200 87 E C -0.091 176.263 176.600 -0.411 0.000 1.012 87 E CA 1.649 57.538 56.400 -0.852 0.000 0.812 87 E CB -0.123 29.145 29.700 -0.719 0.000 0.743 87 E HN 0.509 nan 8.360 nan 0.000 0.453 88 W N 0.369 121.580 121.300 -0.147 0.000 2.496 88 W HA 0.347 5.005 4.660 -0.003 0.000 0.327 88 W C -0.178 176.323 176.519 -0.029 0.000 1.086 88 W CA -0.654 56.637 57.345 -0.090 0.000 1.222 88 W CB 1.363 30.725 29.460 -0.164 0.000 1.304 88 W HN -0.197 nan 8.180 nan 0.000 0.547 89 V N 0.246 120.305 119.914 0.241 0.000 3.206 89 V HA 0.665 4.782 4.120 -0.004 0.000 0.305 89 V C -0.831 175.319 176.094 0.095 0.000 1.257 89 V CA -1.876 60.494 62.300 0.117 0.000 1.057 89 V CB 2.075 33.921 31.823 0.039 0.000 1.075 89 V HN 0.589 nan 8.190 nan 0.000 0.443 90 R N 0.567 121.072 120.500 0.009 0.000 2.732 90 R HA 0.854 5.192 4.340 -0.004 0.000 0.278 90 R C -0.827 175.341 176.300 -0.221 0.000 0.976 90 R CA -0.581 55.490 56.100 -0.048 0.000 0.963 90 R CB 2.204 32.477 30.300 -0.044 0.000 1.150 90 R HN 1.013 nan 8.270 nan 0.000 0.478 91 V N -1.200 118.570 119.914 -0.239 0.000 2.667 91 V HA 1.002 5.120 4.120 -0.004 0.000 0.308 91 V C 0.097 175.990 176.094 -0.336 0.000 1.048 91 V CA -0.410 61.630 62.300 -0.433 0.000 0.928 91 V CB 1.614 33.136 31.823 -0.502 0.000 1.004 91 V HN 0.927 nan 8.190 nan 0.000 0.444 92 G N 2.082 110.368 108.800 -0.856 0.000 2.548 92 G HA2 0.598 4.555 3.960 -0.004 0.000 0.301 92 G HA3 0.598 4.555 3.960 -0.004 0.000 0.301 92 G C -1.928 172.439 174.900 -0.889 0.000 1.349 92 G CA -1.036 43.609 45.100 -0.759 0.000 0.792 92 G HN 0.852 nan 8.290 nan 0.000 0.481 93 L N 0.596 121.420 121.223 -0.664 0.000 2.346 93 L HA 0.766 5.104 4.340 -0.004 0.000 0.276 93 L C -0.078 176.726 176.870 -0.110 0.000 1.006 93 L CA -0.860 53.663 54.840 -0.529 0.000 0.817 93 L CB 2.089 43.600 42.059 -0.914 0.000 1.272 93 L HN 0.541 nan 8.230 nan 0.000 0.421 94 S N 1.473 117.112 115.700 -0.103 0.000 2.548 94 S HA 0.928 5.395 4.470 -0.004 0.000 0.286 94 S C -1.145 173.346 174.600 -0.182 0.000 1.098 94 S CA -0.296 57.814 58.200 -0.150 0.000 0.930 94 S CB 1.950 64.957 63.200 -0.322 0.000 1.070 94 S HN 0.754 nan 8.310 nan 0.000 0.480 95 A N 2.038 124.764 122.820 -0.156 0.000 2.587 95 A HA 0.920 5.238 4.320 -0.004 0.000 0.293 95 A C -0.766 176.766 177.584 -0.087 0.000 1.087 95 A CA -0.546 51.425 52.037 -0.110 0.000 0.692 95 A CB 1.542 20.486 19.000 -0.092 0.000 1.291 95 A HN 1.468 nan 8.150 nan 0.000 0.407 96 S N -0.504 115.165 115.700 -0.051 0.000 2.607 96 S HA 0.900 5.368 4.470 -0.004 0.000 0.273 96 S C -0.391 174.199 174.600 -0.016 0.000 1.148 96 S CA 0.037 58.212 58.200 -0.042 0.000 0.833 96 S CB 1.464 64.636 63.200 -0.047 0.000 1.130 96 S HN 1.968 nan 8.310 nan 0.000 0.470 97 T N -1.802 112.739 114.554 -0.023 0.000 2.907 97 T HA 0.935 5.283 4.350 -0.004 0.000 0.290 97 T C 0.406 175.079 174.700 -0.044 0.000 1.066 97 T CA -0.231 61.858 62.100 -0.017 0.000 1.012 97 T CB 1.325 70.189 68.868 -0.007 0.000 1.184 97 T HN 1.256 nan 8.240 nan 0.000 0.522 98 G N -0.432 108.327 108.800 -0.068 0.000 3.354 98 G HA2 0.435 4.392 3.960 -0.004 0.000 0.174 98 G HA3 0.435 4.392 3.960 -0.004 0.000 0.174 98 G C 0.518 175.334 174.900 -0.139 0.000 1.140 98 G CA -0.577 44.462 45.100 -0.102 0.000 0.897 98 G HN 0.715 nan 8.290 nan 0.000 0.685 99 L N -0.442 120.652 121.223 -0.215 0.000 2.131 99 L HA 0.169 4.507 4.340 -0.004 0.000 0.210 99 L C 0.408 176.986 176.870 -0.487 0.000 1.092 99 L CA 1.015 55.648 54.840 -0.344 0.000 0.759 99 L CB -0.196 41.610 42.059 -0.421 0.000 0.903 99 L HN 0.302 nan 8.230 nan 0.000 0.435 100 Y N -0.326 119.857 120.300 -0.194 0.000 2.567 100 Y HA 0.412 4.960 4.550 -0.003 0.000 0.333 100 Y C 0.170 176.015 175.900 -0.092 0.000 1.106 100 Y CA -0.935 57.086 58.100 -0.131 0.000 1.157 100 Y CB 1.142 39.516 38.460 -0.143 0.000 1.277 100 Y HN -0.112 nan 8.280 nan 0.000 0.490 101 K N 0.291 120.787 120.400 0.161 0.000 2.522 101 K HA 0.742 5.060 4.320 -0.004 0.000 0.275 101 K C -1.806 174.853 176.600 0.098 0.000 1.006 101 K CA -0.932 55.407 56.287 0.087 0.000 0.890 101 K CB 3.302 35.829 32.500 0.044 0.000 1.475 101 K HN 0.804 nan 8.250 nan 0.000 0.441 102 E N -0.132 120.114 120.200 0.077 0.000 2.401 102 E HA 0.148 4.495 4.350 -0.004 0.000 0.280 102 E C -1.265 175.378 176.600 0.072 0.000 1.039 102 E CA -0.962 55.489 56.400 0.085 0.000 0.814 102 E CB 1.404 31.169 29.700 0.110 0.000 1.275 102 E HN 0.713 nan 8.360 nan 0.000 0.448 103 T N 0.574 115.176 114.554 0.080 0.000 2.916 103 T HA 0.248 4.596 4.350 -0.004 0.000 0.303 103 T C -0.029 174.733 174.700 0.104 0.000 1.025 103 T CA -0.554 61.593 62.100 0.079 0.000 1.142 103 T CB 0.183 69.102 68.868 0.085 0.000 0.947 103 T HN 0.449 nan 8.240 nan 0.000 0.544 104 N N 2.989 121.734 118.700 0.074 0.000 2.886 104 N HA 0.193 4.931 4.740 -0.004 0.000 0.285 104 N C -0.799 174.746 175.510 0.058 0.000 1.706 104 N CA -0.362 52.733 53.050 0.075 0.000 0.904 104 N CB 1.271 39.767 38.487 0.015 0.000 1.224 104 N HN 0.659 nan 8.380 nan 0.000 0.488 105 T N 1.300 115.926 114.554 0.121 0.000 2.806 105 T HA 0.389 4.737 4.350 -0.004 0.000 0.290 105 T C 0.648 175.440 174.700 0.153 0.000 0.966 105 T CA -0.300 61.855 62.100 0.092 0.000 1.060 105 T CB 1.395 70.330 68.868 0.112 0.000 0.927 105 T HN 0.067 nan 8.240 nan 0.000 0.485 106 I N 4.485 125.083 120.570 0.047 0.000 2.321 106 I HA 0.213 4.381 4.170 -0.004 0.000 0.291 106 I C 0.473 176.717 176.117 0.213 0.000 0.998 106 I CA -0.647 60.724 61.300 0.119 0.000 1.227 106 I CB 1.179 39.113 38.000 -0.111 0.000 1.368 106 I HN 0.543 nan 8.210 nan 0.000 0.466 107 L N 4.660 126.092 121.223 0.347 0.000 2.416 107 L HA 0.120 4.458 4.340 -0.004 0.000 0.216 107 L C 0.822 178.001 176.870 0.516 0.000 1.098 107 L CA 0.660 55.726 54.840 0.377 0.000 0.840 107 L CB -0.200 42.002 42.059 0.238 0.000 0.981 107 L HN 0.806 nan 8.230 nan 0.000 0.462 108 S N -2.869 113.193 115.700 0.603 0.000 2.567 108 S HA 0.549 5.017 4.470 -0.004 0.000 0.270 108 S C -2.057 173.007 174.600 0.774 0.000 1.152 108 S CA -0.800 57.738 58.200 0.563 0.000 0.835 108 S CB 1.560 64.952 63.200 0.320 0.000 1.115 108 S HN 0.085 nan 8.310 nan 0.000 0.459 109 W N 2.283 123.890 121.300 0.512 0.000 3.827 109 W HA 0.651 5.308 4.660 -0.005 0.000 0.307 109 W C -1.390 175.412 176.519 0.472 0.000 1.204 109 W CA -0.069 57.612 57.345 0.559 0.000 1.250 109 W CB 1.267 31.146 29.460 0.698 0.000 1.281 109 W HN 1.317 nan 8.180 nan 0.000 0.494 110 S N 4.388 120.182 115.700 0.157 0.000 2.634 110 S HA 0.916 5.384 4.470 -0.004 0.000 0.296 110 S C -1.537 172.816 174.600 -0.411 0.000 1.104 110 S CA -0.676 57.358 58.200 -0.277 0.000 0.920 110 S CB 2.872 66.012 63.200 -0.101 0.000 1.111 110 S HN 0.813 nan 8.310 nan 0.000 0.493 111 F N 0.092 119.447 119.950 -0.991 0.000 2.650 111 F HA 0.658 5.183 4.527 -0.003 0.000 0.310 111 F C -1.490 173.979 175.800 -0.552 0.000 1.112 111 F CA 0.017 57.533 58.000 -0.806 0.000 0.986 111 F CB 1.933 40.174 39.000 -1.265 0.000 1.285 111 F HN 0.784 nan 8.300 nan 0.000 0.440 112 T N 3.280 117.171 114.554 -1.105 0.000 2.952 112 T HA 0.549 4.897 4.350 -0.004 0.000 0.305 112 T C -1.531 172.627 174.700 -0.902 0.000 1.064 112 T CA -0.797 60.901 62.100 -0.671 0.000 1.008 112 T CB 1.650 70.342 68.868 -0.293 0.000 1.078 112 T HN 0.617 nan 8.240 nan 0.000 0.459 113 S N 2.316 117.727 115.700 -0.481 0.000 2.521 113 S HA 0.699 5.167 4.470 -0.004 0.000 0.295 113 S C -1.453 173.126 174.600 -0.035 0.000 1.098 113 S CA -0.799 57.309 58.200 -0.153 0.000 0.999 113 S CB 0.596 63.888 63.200 0.153 0.000 1.034 113 S HN 0.586 nan 8.310 nan 0.000 0.483 114 K N 3.655 124.058 120.400 0.005 0.000 2.443 114 K HA 0.506 4.824 4.320 -0.004 0.000 0.252 114 K C -1.495 175.110 176.600 0.007 0.000 0.933 114 K CA -0.589 55.694 56.287 -0.007 0.000 0.792 114 K CB 1.977 34.454 32.500 -0.038 0.000 1.185 114 K HN 0.514 nan 8.250 nan 0.000 0.425 115 L N 4.166 125.377 121.223 -0.020 0.000 2.316 115 L HA 0.379 4.717 4.340 -0.004 0.000 0.280 115 L C -0.492 176.357 176.870 -0.035 0.000 1.006 115 L CA -0.740 54.074 54.840 -0.044 0.000 0.836 115 L CB 1.141 43.120 42.059 -0.134 0.000 1.221 115 L HN 0.407 nan 8.230 nan 0.000 0.418 116 K N 2.611 122.997 120.400 -0.023 0.000 2.159 116 K HA 0.767 5.085 4.320 -0.004 0.000 0.266 116 K C -0.084 176.508 176.600 -0.013 0.000 0.975 116 K CA -0.399 55.877 56.287 -0.018 0.000 0.865 116 K CB 2.141 34.630 32.500 -0.019 0.000 1.087 116 K HN 0.747 nan 8.250 nan 0.000 0.446 117 S N 1.542 117.237 115.700 -0.008 0.000 7.136 117 S HA -0.065 4.402 4.470 -0.004 0.000 0.083 117 S C -0.866 173.737 174.600 0.005 0.000 1.523 117 S CA -0.630 57.568 58.200 -0.003 0.000 0.937 117 S CB -0.494 62.703 63.200 -0.004 0.000 0.998 117 S HN 0.576 nan 8.310 nan 0.000 0.529 123 T N 1.525 116.078 114.554 -0.000 0.000 2.771 123 T HA 0.537 4.885 4.350 -0.004 0.000 0.281 123 T C -0.851 173.854 174.700 0.009 0.000 0.982 123 T CA -0.743 61.355 62.100 -0.004 0.000 0.978 123 T CB 0.718 69.579 68.868 -0.012 0.000 0.930 123 T HN 0.189 nan 8.240 nan 0.000 0.447 124 N N 1.688 120.393 118.700 0.008 0.000 2.487 124 N HA 0.786 5.524 4.740 -0.004 0.000 0.292 124 N C -0.704 174.821 175.510 0.025 0.000 1.108 124 N CA -0.589 52.480 53.050 0.031 0.000 0.956 124 N CB 1.540 40.056 38.487 0.047 0.000 1.176 124 N HN 0.841 nan 8.380 nan 0.000 0.484 125 A N 0.563 123.413 122.820 0.050 0.000 2.594 125 A HA 0.716 5.033 4.320 -0.004 0.000 0.295 125 A C -1.937 175.703 177.584 0.093 0.000 1.071 125 A CA -0.518 51.547 52.037 0.046 0.000 0.685 125 A CB 1.169 20.175 19.000 0.010 0.000 1.285 125 A HN 0.506 nan 8.150 nan 0.000 0.405 126 L N 1.152 122.438 121.223 0.104 0.000 2.431 126 L HA 0.853 5.191 4.340 -0.004 0.000 0.266 126 L C -1.198 175.727 176.870 0.091 0.000 0.978 126 L CA -0.114 54.819 54.840 0.155 0.000 0.822 126 L CB 2.032 44.252 42.059 0.269 0.000 1.310 126 L HN 0.989 nan 8.230 nan 0.000 0.409 127 H N 4.125 123.155 119.070 -0.067 0.000 2.856 127 H HA 0.740 5.294 4.556 -0.004 0.000 0.355 127 H C -1.741 173.458 175.328 -0.216 0.000 1.079 127 H CA -0.639 55.276 56.048 -0.223 0.000 1.240 127 H CB 1.322 30.970 29.762 -0.190 0.000 1.701 127 H HN 0.520 nan 8.280 nan 0.000 0.527 128 F N 2.608 122.000 119.950 -0.930 0.000 2.643 128 F HA 0.740 5.266 4.527 -0.003 0.000 0.314 128 F C -1.841 173.316 175.800 -1.072 0.000 1.096 128 F CA -1.322 56.064 58.000 -1.023 0.000 0.953 128 F CB 1.745 40.087 39.000 -1.096 0.000 1.345 128 F HN 0.420 nan 8.300 nan 0.000 0.468 129 M N 2.953 122.157 119.600 -0.659 0.000 2.183 129 M HA 0.436 4.913 4.480 -0.004 0.000 0.277 129 M C -2.359 173.622 176.300 -0.533 0.000 0.995 129 M CA -0.851 54.163 55.300 -0.476 0.000 0.969 129 M CB 1.678 34.077 32.600 -0.334 0.000 1.659 129 M HN 0.734 nan 8.290 nan 0.000 0.462 130 F N 3.710 123.622 119.950 -0.063 0.000 2.449 130 F HA 0.458 4.983 4.527 -0.004 0.000 0.342 130 F C 1.174 176.845 175.800 -0.216 0.000 1.127 130 F CA -0.470 57.386 58.000 -0.241 0.000 0.975 130 F CB 1.071 39.743 39.000 -0.548 0.000 1.146 130 F HN 0.502 nan 8.300 nan 0.000 0.444 131 N N 1.509 120.185 118.700 -0.040 0.000 2.227 131 N HA 0.008 4.746 4.740 -0.004 0.000 0.196 131 N C -0.393 175.109 175.510 -0.013 0.000 1.142 131 N CA 0.227 53.285 53.050 0.013 0.000 0.887 131 N CB 0.774 39.281 38.487 0.033 0.000 1.022 131 N HN 0.765 nan 8.380 nan 0.000 0.500 132 Q N -0.440 119.286 119.800 -0.124 0.000 2.345 132 Q HA 0.437 4.774 4.340 -0.004 0.000 0.275 132 Q C -1.790 174.090 176.000 -0.201 0.000 1.063 132 Q CA -0.658 55.117 55.803 -0.047 0.000 0.819 132 Q CB 1.138 29.894 28.738 0.030 0.000 1.356 132 Q HN -0.174 nan 8.270 nan 0.000 0.418 133 F N 1.428 121.461 119.950 0.139 0.000 2.427 133 F HA 0.496 5.021 4.527 -0.004 0.000 0.346 133 F C 0.027 175.871 175.800 0.074 0.000 1.120 133 F CA -0.558 57.499 58.000 0.096 0.000 1.033 133 F CB 2.156 41.181 39.000 0.041 0.000 1.126 133 F HN 0.572 nan 8.300 nan 0.000 0.462 134 S N 2.707 118.532 115.700 0.208 0.000 2.617 134 S HA 0.142 4.610 4.470 -0.004 0.000 0.269 134 S C 1.321 175.995 174.600 0.123 0.000 1.292 134 S CA -0.969 57.312 58.200 0.135 0.000 1.010 134 S CB 1.413 64.672 63.200 0.100 0.000 0.944 134 S HN 0.596 nan 8.310 nan 0.000 0.536 135 K N 0.822 121.273 120.400 0.085 0.000 2.103 135 K HA -0.125 4.193 4.320 -0.004 0.000 0.207 135 K C 0.030 176.659 176.600 0.048 0.000 1.048 135 K CA 1.413 57.737 56.287 0.061 0.000 0.930 135 K CB -0.244 32.283 32.500 0.045 0.000 0.716 135 K HN 0.714 nan 8.250 nan 0.000 0.444 136 D N 0.921 121.348 120.400 0.046 0.000 2.462 136 D HA 0.045 4.683 4.640 -0.004 0.000 0.249 136 D C -1.246 175.081 176.300 0.044 0.000 1.117 136 D CA -0.358 53.662 54.000 0.033 0.000 0.900 136 D CB 0.754 41.564 40.800 0.018 0.000 1.039 136 D HN -0.184 nan 8.370 nan 0.000 0.516 137 Q N 3.084 122.919 119.800 0.058 0.000 2.465 137 Q HA 0.243 4.581 4.340 -0.004 0.000 0.237 137 Q C 0.495 176.521 176.000 0.043 0.000 1.051 137 Q CA -0.198 55.656 55.803 0.085 0.000 0.874 137 Q CB 0.867 29.686 28.738 0.135 0.000 1.207 137 Q HN 0.325 nan 8.270 nan 0.000 0.508 138 K N 1.590 121.990 120.400 0.001 0.000 2.288 138 K HA -0.067 4.250 4.320 -0.004 0.000 0.201 138 K C 0.054 176.538 176.600 -0.194 0.000 1.048 138 K CA 1.144 57.374 56.287 -0.095 0.000 0.956 138 K CB 0.494 32.914 32.500 -0.133 0.000 0.746 138 K HN 0.609 nan 8.250 nan 0.000 0.461 139 D N 0.291 120.637 120.400 -0.089 0.000 2.358 139 D HA 0.036 4.674 4.640 -0.004 0.000 0.224 139 D C 0.086 176.345 176.300 -0.068 0.000 1.123 139 D CA 0.026 53.924 54.000 -0.171 0.000 0.833 139 D CB -0.117 40.644 40.800 -0.066 0.000 0.946 139 D HN 0.028 nan 8.370 nan 0.000 0.505 140 L N 0.460 121.708 121.223 0.042 0.000 2.362 140 L HA 0.452 4.790 4.340 -0.004 0.000 0.275 140 L C -0.224 176.706 176.870 0.100 0.000 0.998 140 L CA -1.089 53.793 54.840 0.070 0.000 0.820 140 L CB 2.566 44.648 42.059 0.038 0.000 1.270 140 L HN -0.214 nan 8.230 nan 0.000 0.415 141 I N 4.466 125.079 120.570 0.073 0.000 2.308 141 I HA 0.183 4.351 4.170 -0.004 0.000 0.293 141 I C -0.139 175.986 176.117 0.012 0.000 1.078 141 I CA -0.030 61.288 61.300 0.030 0.000 1.292 141 I CB 0.380 38.346 38.000 -0.058 0.000 1.423 141 I HN 0.317 nan 8.210 nan 0.000 0.493 142 L N 7.293 128.520 121.223 0.005 0.000 2.326 142 L HA 0.411 4.748 4.340 -0.004 0.000 0.278 142 L C -0.017 176.839 176.870 -0.025 0.000 1.092 142 L CA -0.348 54.480 54.840 -0.019 0.000 0.810 142 L CB 0.675 42.718 42.059 -0.027 0.000 1.153 142 L HN 0.582 nan 8.230 nan 0.000 0.439 143 Q N 1.173 120.951 119.800 -0.036 0.000 2.394 143 Q HA 0.531 4.868 4.340 -0.004 0.000 0.273 143 Q C 0.493 176.460 176.000 -0.055 0.000 1.089 143 Q CA -0.133 55.644 55.803 -0.042 0.000 0.812 143 Q CB 2.473 31.187 28.738 -0.041 0.000 1.353 143 Q HN 0.821 nan 8.270 nan 0.000 0.438 144 G N 2.231 110.999 108.800 -0.054 0.000 2.622 144 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.307 144 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.307 144 G C 0.059 174.929 174.900 -0.050 0.000 1.226 144 G CA 0.624 45.691 45.100 -0.056 0.000 0.997 144 G HN 0.768 nan 8.290 nan 0.000 0.551 145 D N 1.966 122.333 120.400 -0.055 0.000 2.339 145 D HA 0.412 5.049 4.640 -0.004 0.000 0.217 145 D C 1.392 177.659 176.300 -0.055 0.000 1.050 145 D CA 0.768 54.739 54.000 -0.049 0.000 0.856 145 D CB -0.146 40.627 40.800 -0.046 0.000 0.922 145 D HN 0.846 nan 8.370 nan 0.000 0.518 146 A N 1.980 124.759 122.820 -0.068 0.000 2.513 146 A HA 0.181 4.499 4.320 -0.004 0.000 0.274 146 A C 1.015 178.559 177.584 -0.066 0.000 1.115 146 A CA -0.126 51.860 52.037 -0.086 0.000 0.792 146 A CB -0.623 18.318 19.000 -0.098 0.000 1.053 146 A HN 0.177 nan 8.150 nan 0.000 0.515 147 T N 2.044 116.563 114.554 -0.060 0.000 2.905 147 T HA 0.304 4.651 4.350 -0.004 0.000 0.299 147 T C 0.623 175.271 174.700 -0.086 0.000 1.024 147 T CA 0.252 62.318 62.100 -0.056 0.000 1.151 147 T CB -0.228 68.622 68.868 -0.031 0.000 0.987 147 T HN 1.261 nan 8.240 nan 0.000 0.535 148 T N 1.881 116.403 114.554 -0.053 0.000 2.926 148 T HA 0.509 4.857 4.350 -0.004 0.000 0.307 148 T C 0.943 175.665 174.700 0.037 0.000 1.059 148 T CA -0.433 61.666 62.100 -0.002 0.000 1.122 148 T CB 0.685 69.592 68.868 0.065 0.000 0.972 148 T HN 0.982 nan 8.240 nan 0.000 0.545 149 G N 1.542 110.389 108.800 0.079 0.000 2.532 149 G HA2 0.543 4.501 3.960 -0.004 0.000 0.291 149 G HA3 0.543 4.501 3.960 -0.004 0.000 0.291 149 G C 0.468 175.422 174.900 0.091 0.000 1.349 149 G CA -0.341 44.808 45.100 0.082 0.000 1.038 149 G HN 1.200 nan 8.290 nan 0.000 0.518 150 T N -1.543 113.059 114.554 0.081 0.000 2.649 150 T HA 0.009 4.357 4.350 -0.004 0.000 0.337 150 T C 0.782 175.524 174.700 0.071 0.000 1.070 150 T CA 0.589 62.739 62.100 0.083 0.000 1.052 150 T CB 0.354 69.263 68.868 0.068 0.000 0.994 150 T HN 0.508 nan 8.240 nan 0.000 0.544 151 D N 0.084 120.527 120.400 0.072 0.000 2.430 151 D HA 0.061 4.698 4.640 -0.004 0.000 0.260 151 D C 1.467 177.834 176.300 0.111 0.000 1.244 151 D CA 0.823 54.871 54.000 0.081 0.000 0.986 151 D CB -1.409 39.435 40.800 0.074 0.000 0.925 151 D HN 1.162 nan 8.370 nan 0.000 0.506 152 G N 0.142 109.021 108.800 0.131 0.000 2.143 152 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.249 152 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.249 152 G C 0.110 175.193 174.900 0.304 0.000 0.981 152 G CA -0.214 44.996 45.100 0.183 0.000 0.665 152 G HN 0.393 nan 8.290 nan 0.000 0.528 153 N N -0.798 118.047 118.700 0.241 0.000 2.457 153 N HA 0.745 5.482 4.740 -0.004 0.000 0.290 153 N C -0.654 174.847 175.510 -0.014 0.000 1.232 153 N CA -0.720 52.462 53.050 0.218 0.000 0.852 153 N CB 1.707 40.269 38.487 0.126 0.000 1.313 153 N HN 0.382 nan 8.380 nan 0.000 0.522 154 L N 0.575 121.579 121.223 -0.364 0.000 2.305 154 L HA 0.445 4.783 4.340 -0.004 0.000 0.284 154 L C -0.698 175.995 176.870 -0.296 0.000 1.013 154 L CA -0.174 54.304 54.840 -0.603 0.000 0.819 154 L CB 0.913 42.141 42.059 -1.385 0.000 1.227 154 L HN 0.288 nan 8.230 nan 0.000 0.417 155 E N 5.833 125.921 120.200 -0.186 0.000 2.070 155 E HA 0.218 4.566 4.350 -0.004 0.000 0.261 155 E C 0.746 177.276 176.600 -0.116 0.000 0.926 155 E CA -0.113 56.225 56.400 -0.103 0.000 0.760 155 E CB 1.473 31.141 29.700 -0.054 0.000 1.133 155 E HN 0.804 nan 8.360 nan 0.000 0.420 156 L N 1.247 122.396 121.223 -0.124 0.000 2.141 156 L HA -0.092 4.246 4.340 -0.004 0.000 0.209 156 L C 1.245 178.062 176.870 -0.088 0.000 1.094 156 L CA 1.157 55.919 54.840 -0.129 0.000 0.763 156 L CB -0.164 41.803 42.059 -0.154 0.000 0.908 156 L HN 0.347 nan 8.230 nan 0.000 0.437 157 T N -2.950 111.568 114.554 -0.060 0.000 2.924 157 T HA 0.412 4.760 4.350 -0.004 0.000 0.291 157 T C 0.030 174.712 174.700 -0.030 0.000 1.045 157 T CA -1.078 60.995 62.100 -0.044 0.000 1.015 157 T CB 1.666 70.515 68.868 -0.033 0.000 1.103 157 T HN -0.126 nan 8.240 nan 0.000 0.496 158 R N 1.434 121.917 120.500 -0.027 0.000 2.480 158 R HA 0.302 4.639 4.340 -0.004 0.000 0.303 158 R C 0.214 176.509 176.300 -0.008 0.000 0.985 158 R CA -0.032 56.057 56.100 -0.019 0.000 1.051 158 R CB -0.269 30.020 30.300 -0.019 0.000 0.935 158 R HN 0.709 nan 8.270 nan 0.000 0.410 159 V N -0.317 119.595 119.914 -0.003 0.000 2.960 159 V HA 0.594 4.711 4.120 -0.004 0.000 0.315 159 V C 0.318 176.416 176.094 0.006 0.000 1.087 159 V CA -1.005 61.299 62.300 0.007 0.000 0.982 159 V CB 2.179 34.012 31.823 0.016 0.000 1.039 159 V HN 0.800 nan 8.190 nan 0.000 0.437 160 S N 1.931 117.636 115.700 0.009 0.000 2.585 160 S HA 0.168 4.636 4.470 -0.004 0.000 0.273 160 S C 1.307 175.915 174.600 0.012 0.000 1.339 160 S CA 0.534 58.739 58.200 0.009 0.000 1.028 160 S CB 1.071 64.276 63.200 0.009 0.000 0.906 160 S HN 1.448 nan 8.310 nan 0.000 0.528 161 S N 2.131 117.838 115.700 0.012 0.000 2.440 161 S HA -0.156 4.312 4.470 -0.004 0.000 0.240 161 S C 0.711 175.322 174.600 0.018 0.000 1.014 161 S CA 1.628 59.837 58.200 0.015 0.000 0.980 161 S CB -0.985 62.223 63.200 0.014 0.000 0.775 161 S HN 0.853 nan 8.310 nan 0.000 0.499 162 N N 0.095 118.805 118.700 0.016 0.000 2.453 162 N HA 0.418 5.155 4.740 -0.004 0.000 0.270 162 N C 0.877 176.399 175.510 0.020 0.000 1.195 162 N CA 0.363 53.423 53.050 0.018 0.000 0.902 162 N CB 0.708 39.204 38.487 0.014 0.000 1.186 162 N HN 0.307 nan 8.380 nan 0.000 0.510 163 G N 0.261 109.075 108.800 0.023 0.000 2.284 163 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.247 163 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.247 163 G C 0.377 175.293 174.900 0.028 0.000 1.012 163 G CA 0.439 45.556 45.100 0.028 0.000 0.618 163 G HN 0.566 nan 8.290 nan 0.000 0.521 164 S N 2.944 118.657 115.700 0.022 0.000 2.474 164 S HA 0.637 5.104 4.470 -0.004 0.000 0.276 164 S C -1.657 172.956 174.600 0.021 0.000 1.227 164 S CA -0.550 57.663 58.200 0.023 0.000 1.050 164 S CB 2.080 65.291 63.200 0.019 0.000 0.939 164 S HN 0.412 nan 8.310 nan 0.000 0.490 165 P HA 0.253 nan 4.420 nan 0.000 0.274 165 P C -0.976 176.333 177.300 0.015 0.000 1.237 165 P CA -0.396 62.718 63.100 0.024 0.000 0.793 165 P CB 0.575 32.298 31.700 0.038 0.000 0.977 166 Q N 0.300 120.104 119.800 0.006 0.000 2.306 166 Q HA 0.536 4.874 4.340 -0.004 0.000 0.265 166 Q C 0.570 176.563 176.000 -0.011 0.000 1.022 166 Q CA -0.614 55.186 55.803 -0.005 0.000 0.853 166 Q CB 1.817 30.548 28.738 -0.012 0.000 1.327 166 Q HN 0.565 nan 8.270 nan 0.000 0.449 167 G N -0.079 108.707 108.800 -0.023 0.000 2.599 167 G HA2 0.250 4.208 3.960 -0.004 0.000 0.264 167 G HA3 0.250 4.208 3.960 -0.004 0.000 0.264 167 G C 0.174 175.047 174.900 -0.044 0.000 1.200 167 G CA -0.024 45.051 45.100 -0.040 0.000 0.896 167 G HN 0.639 nan 8.290 nan 0.000 0.536 168 S N -1.849 113.818 115.700 -0.055 0.000 3.549 168 S HA -0.193 4.275 4.470 -0.004 0.000 0.366 168 S C 0.495 175.068 174.600 -0.046 0.000 1.012 168 S CA 0.967 59.135 58.200 -0.053 0.000 1.141 168 S CB -1.218 61.949 63.200 -0.055 0.000 0.910 168 S HN 1.230 nan 8.310 nan 0.000 0.471 169 S N -0.021 115.654 115.700 -0.042 0.000 2.501 169 S HA 0.818 5.286 4.470 -0.004 0.000 0.301 169 S C -0.679 173.891 174.600 -0.050 0.000 1.096 169 S CA -0.043 58.132 58.200 -0.042 0.000 1.063 169 S CB 2.015 65.195 63.200 -0.034 0.000 1.042 169 S HN 0.858 nan 8.310 nan 0.000 0.494 170 V N 3.474 123.352 119.914 -0.059 0.000 2.808 170 V HA 0.922 5.040 4.120 -0.004 0.000 0.308 170 V C -0.197 175.847 176.094 -0.082 0.000 1.099 170 V CA 0.361 62.616 62.300 -0.075 0.000 0.920 170 V CB 1.616 33.389 31.823 -0.083 0.000 1.014 170 V HN 1.164 nan 8.190 nan 0.000 0.425 171 G N 5.644 114.385 108.800 -0.098 0.000 2.732 171 G HA2 0.762 4.719 3.960 -0.004 0.000 0.296 171 G HA3 0.762 4.719 3.960 -0.004 0.000 0.296 171 G C -1.767 173.064 174.900 -0.114 0.000 1.448 171 G CA -0.841 44.201 45.100 -0.097 0.000 0.911 171 G HN 0.773 nan 8.290 nan 0.000 0.528 172 R N -0.422 120.023 120.500 -0.093 0.000 2.707 172 R HA 0.786 5.124 4.340 -0.004 0.000 0.272 172 R C -1.083 175.188 176.300 -0.048 0.000 1.011 172 R CA -0.987 55.079 56.100 -0.056 0.000 0.893 172 R CB 2.602 32.901 30.300 -0.002 0.000 1.233 172 R HN 0.857 nan 8.270 nan 0.000 0.464 173 A N 2.970 125.750 122.820 -0.067 0.000 2.343 173 A HA 0.643 4.961 4.320 -0.004 0.000 0.308 173 A C -0.928 176.657 177.584 0.002 0.000 1.092 173 A CA -0.704 51.301 52.037 -0.053 0.000 0.751 173 A CB 1.001 19.928 19.000 -0.122 0.000 1.203 173 A HN 0.424 nan 8.150 nan 0.000 0.452 174 L N 2.042 123.307 121.223 0.070 0.000 2.346 174 L HA 0.506 4.843 4.340 -0.004 0.000 0.274 174 L C -0.362 176.620 176.870 0.187 0.000 1.007 174 L CA -0.534 54.359 54.840 0.088 0.000 0.818 174 L CB 1.546 43.607 42.059 0.002 0.000 1.284 174 L HN 0.803 nan 8.230 nan 0.000 0.424 175 F N 0.931 120.931 119.950 0.082 0.000 2.518 175 F HA 0.004 4.529 4.527 -0.002 0.000 0.359 175 F C 1.070 176.861 175.800 -0.016 0.000 1.118 175 F CA 0.206 58.152 58.000 -0.090 0.000 1.287 175 F CB 0.496 39.240 39.000 -0.427 0.000 1.132 175 F HN 0.371 nan 8.300 nan 0.000 0.587 176 Y N 4.105 123.851 120.300 -0.923 0.000 2.181 176 Y HA 0.071 4.618 4.550 -0.004 0.000 0.288 176 Y C 1.196 176.861 175.900 -0.392 0.000 1.146 176 Y CA 1.277 59.037 58.100 -0.566 0.000 1.164 176 Y CB -0.445 37.673 38.460 -0.570 0.000 0.982 176 Y HN 0.573 nan 8.280 nan 0.000 0.515 177 A N 1.378 124.008 122.820 -0.315 0.000 2.363 177 A HA 0.365 4.683 4.320 -0.004 0.000 0.270 177 A C -2.454 175.246 177.584 0.194 0.000 1.121 177 A CA -1.533 50.541 52.037 0.061 0.000 0.800 177 A CB -0.413 18.763 19.000 0.293 0.000 1.052 177 A HN 0.151 nan 8.150 nan 0.000 0.493 178 P HA 0.241 nan 4.420 nan 0.000 0.269 178 P C -0.736 176.870 177.300 0.511 0.000 1.209 178 P CA 0.005 63.273 63.100 0.279 0.000 0.776 178 P CB 0.604 32.413 31.700 0.182 0.000 0.876 179 V N 2.822 123.007 119.914 0.452 0.000 2.495 179 V HA 0.183 4.301 4.120 -0.004 0.000 0.298 179 V C 0.189 176.311 176.094 0.046 0.000 1.031 179 V CA -0.492 61.999 62.300 0.319 0.000 0.871 179 V CB 1.077 33.035 31.823 0.225 0.000 0.988 179 V HN 0.584 nan 8.190 nan 0.000 0.432 180 H N 4.013 122.768 119.070 -0.526 0.000 3.008 180 H HA 0.246 4.800 4.556 -0.004 0.000 0.268 180 H C 0.751 175.809 175.328 -0.450 0.000 1.323 180 H CA -0.463 54.906 56.048 -1.132 0.000 1.401 180 H CB 0.887 29.710 29.762 -1.565 0.000 1.556 180 H HN 0.667 nan 8.280 nan 0.000 0.502 181 I N 5.950 126.434 120.570 -0.143 0.000 2.852 181 I HA 0.004 4.172 4.170 -0.004 0.000 0.264 181 I C -0.021 176.205 176.117 0.182 0.000 1.179 181 I CA 0.350 61.691 61.300 0.069 0.000 1.480 181 I CB 0.173 38.236 38.000 0.105 0.000 1.111 181 I HN 0.547 nan 8.210 nan 0.000 0.441 182 W N 0.201 121.451 121.300 -0.083 0.000 3.042 182 W HA 0.612 5.270 4.660 -0.004 0.000 0.342 182 W C -1.294 175.094 176.519 -0.218 0.000 1.240 182 W CA -0.763 56.529 57.345 -0.088 0.000 1.166 182 W CB 0.627 30.109 29.460 0.036 0.000 1.469 182 W HN -0.103 nan 8.180 nan 0.000 0.579 183 E N 0.566 120.757 120.200 -0.016 0.000 2.363 183 E HA 0.197 4.544 4.350 -0.004 0.000 0.281 183 E C 0.448 177.183 176.600 0.225 0.000 0.953 183 E CA 0.081 56.362 56.400 -0.198 0.000 0.778 183 E CB 2.281 31.743 29.700 -0.398 0.000 1.220 183 E HN 0.462 nan 8.360 nan 0.000 0.431 184 S N 1.860 117.727 115.700 0.278 0.000 2.419 184 S HA -0.171 4.297 4.470 -0.004 0.000 0.235 184 S C 1.507 176.220 174.600 0.188 0.000 1.019 184 S CA 1.518 59.939 58.200 0.369 0.000 0.982 184 S CB -0.204 63.192 63.200 0.327 0.000 0.789 184 S HN 0.401 nan 8.310 nan 0.000 0.490 185 S N 1.020 116.789 115.700 0.115 0.000 2.618 185 S HA 0.650 5.118 4.470 -0.004 0.000 0.242 185 S C 0.221 174.848 174.600 0.045 0.000 0.972 185 S CA -0.317 57.925 58.200 0.070 0.000 1.004 185 S CB -0.518 62.715 63.200 0.055 0.000 0.778 185 S HN 0.706 nan 8.310 nan 0.000 0.459 186 A N 0.475 123.330 122.820 0.058 0.000 2.290 186 A HA 0.669 4.987 4.320 -0.004 0.000 0.310 186 A C 1.006 178.615 177.584 0.042 0.000 1.202 186 A CA -0.635 51.422 52.037 0.033 0.000 0.837 186 A CB 1.050 20.068 19.000 0.029 0.000 1.139 186 A HN 0.343 nan 8.150 nan 0.000 0.509 187 V N 2.526 122.451 119.914 0.018 0.000 2.446 187 V HA -0.021 4.097 4.120 -0.004 0.000 0.244 187 V C 0.452 176.546 176.094 -0.001 0.000 1.039 187 V CA 1.386 63.691 62.300 0.008 0.000 1.045 187 V CB -0.036 31.785 31.823 -0.003 0.000 0.681 187 V HN 0.609 nan 8.190 nan 0.000 0.459 188 V N -0.110 119.803 119.914 -0.002 0.000 2.525 188 V HA 0.797 4.915 4.120 -0.004 0.000 0.299 188 V C -0.380 175.725 176.094 0.019 0.000 1.034 188 V CA -0.413 61.879 62.300 -0.013 0.000 0.863 188 V CB 1.374 33.173 31.823 -0.040 0.000 0.999 188 V HN 0.179 nan 8.190 nan 0.000 0.423 189 A N 3.491 126.349 122.820 0.062 0.000 2.664 189 A HA 0.792 5.110 4.320 -0.004 0.000 0.338 189 A C 0.140 177.853 177.584 0.215 0.000 1.280 189 A CA -0.282 51.846 52.037 0.152 0.000 0.809 189 A CB 0.532 19.680 19.000 0.246 0.000 1.114 189 A HN 0.984 nan 8.150 nan 0.000 0.479 190 S N 0.756 116.538 115.700 0.136 0.000 2.648 190 S HA 0.956 5.423 4.470 -0.004 0.000 0.305 190 S C -0.485 174.243 174.600 0.213 0.000 1.094 190 S CA -0.696 57.555 58.200 0.085 0.000 0.983 190 S CB 1.529 64.668 63.200 -0.102 0.000 1.101 190 S HN 1.344 nan 8.310 nan 0.000 0.514 191 F N -1.268 118.735 119.950 0.088 0.000 2.645 191 F HA 0.871 5.396 4.527 -0.003 0.000 0.310 191 F C -1.807 173.950 175.800 -0.072 0.000 1.102 191 F CA -1.076 56.874 58.000 -0.084 0.000 0.952 191 F CB 0.904 39.912 39.000 0.014 0.000 1.326 191 F HN 0.654 nan 8.300 nan 0.000 0.456 192 D N 0.570 120.927 120.400 -0.071 0.000 2.596 192 D HA 0.775 5.413 4.640 -0.004 0.000 0.234 192 D C -1.482 174.778 176.300 -0.066 0.000 1.181 192 D CA -0.898 53.079 54.000 -0.039 0.000 0.856 192 D CB 2.019 42.761 40.800 -0.097 0.000 1.498 192 D HN 0.941 nan 8.370 nan 0.000 0.446 193 A N 0.075 122.890 122.820 -0.008 0.000 2.515 193 A HA 0.864 5.182 4.320 -0.004 0.000 0.298 193 A C -0.846 176.771 177.584 0.055 0.000 1.059 193 A CA -0.651 51.380 52.037 -0.009 0.000 0.698 193 A CB 1.995 20.733 19.000 -0.438 0.000 1.289 193 A HN 0.817 nan 8.150 nan 0.000 0.404 194 T N -0.124 114.544 114.554 0.190 0.000 2.933 194 T HA 0.786 5.134 4.350 -0.004 0.000 0.305 194 T C -1.019 173.929 174.700 0.413 0.000 1.092 194 T CA -0.513 61.667 62.100 0.133 0.000 1.008 194 T CB 0.814 69.696 68.868 0.023 0.000 1.102 194 T HN 1.606 nan 8.240 nan 0.000 0.469 195 F N 0.359 120.415 119.950 0.176 0.000 2.601 195 F HA 0.805 5.331 4.527 -0.001 0.000 0.309 195 F C -0.382 175.548 175.800 0.217 0.000 1.089 195 F CA -0.945 57.228 58.000 0.288 0.000 0.940 195 F CB 1.460 40.607 39.000 0.245 0.000 1.273 195 F HN 0.743 nan 8.300 nan 0.000 0.450 196 T N 0.556 115.353 114.554 0.406 0.000 2.918 196 T HA 0.859 5.207 4.350 -0.004 0.000 0.286 196 T C -1.005 173.926 174.700 0.386 0.000 1.026 196 T CA -0.615 61.593 62.100 0.180 0.000 1.031 196 T CB 1.835 70.736 68.868 0.056 0.000 1.046 196 T HN 1.032 nan 8.240 nan 0.000 0.479 197 F N -0.244 119.826 119.950 0.199 0.000 2.668 197 F HA 0.777 5.302 4.527 -0.003 0.000 0.309 197 F C -2.032 173.890 175.800 0.204 0.000 1.117 197 F CA -1.745 56.399 58.000 0.240 0.000 0.951 197 F CB 1.619 40.823 39.000 0.339 0.000 1.323 197 F HN 0.695 nan 8.300 nan 0.000 0.451 198 L N 3.362 124.803 121.223 0.363 0.000 2.415 198 L HA 0.596 4.934 4.340 -0.004 0.000 0.268 198 L C -1.547 175.529 176.870 0.343 0.000 0.984 198 L CA -0.548 54.459 54.840 0.278 0.000 0.853 198 L CB 1.393 43.552 42.059 0.166 0.000 1.215 198 L HN 0.712 nan 8.230 nan 0.000 0.419 199 I N 4.900 125.722 120.570 0.419 0.000 2.328 199 I HA 0.350 4.517 4.170 -0.004 0.000 0.287 199 I C -0.332 175.905 176.117 0.200 0.000 1.012 199 I CA -0.279 61.213 61.300 0.321 0.000 1.195 199 I CB 1.437 39.675 38.000 0.398 0.000 1.350 199 I HN 0.451 nan 8.210 nan 0.000 0.464 200 K N 4.284 124.767 120.400 0.137 0.000 2.378 200 K HA 0.672 4.990 4.320 -0.004 0.000 0.252 200 K C -1.103 175.539 176.600 0.070 0.000 0.931 200 K CA -0.436 55.902 56.287 0.086 0.000 0.794 200 K CB 1.911 34.453 32.500 0.070 0.000 1.181 200 K HN 0.476 nan 8.250 nan 0.000 0.425 201 S N 3.042 118.771 115.700 0.048 0.000 2.540 201 S HA 0.541 5.009 4.470 -0.004 0.000 0.275 201 S C -2.472 172.144 174.600 0.027 0.000 1.123 201 S CA -1.221 57.007 58.200 0.046 0.000 0.907 201 S CB 1.456 64.689 63.200 0.054 0.000 1.081 201 S HN 0.631 nan 8.310 nan 0.000 0.476 202 P HA 0.372 nan 4.420 nan 0.000 0.282 202 P C -0.411 176.913 177.300 0.040 0.000 1.327 202 P CA -0.146 62.969 63.100 0.026 0.000 0.949 202 P CB 0.064 31.780 31.700 0.026 0.000 1.445 203 D N -0.127 120.312 120.400 0.066 0.000 2.354 203 D HA 0.087 4.725 4.640 -0.004 0.000 0.238 203 D C 1.487 177.841 176.300 0.090 0.000 1.250 203 D CA 0.370 54.442 54.000 0.120 0.000 0.911 203 D CB 0.627 41.545 40.800 0.197 0.000 1.163 203 D HN -0.173 nan 8.370 nan 0.000 0.456 204 S N -0.848 114.942 115.700 0.150 0.000 2.387 204 S HA -0.081 4.387 4.470 -0.004 0.000 0.226 204 S C 0.694 175.272 174.600 -0.037 0.000 1.026 204 S CA 0.735 58.983 58.200 0.080 0.000 0.972 204 S CB -0.088 63.233 63.200 0.202 0.000 0.814 204 S HN 0.417 nan 8.310 nan 0.000 0.477 205 H N 0.715 119.584 119.070 -0.334 0.000 2.567 205 H HA 0.369 4.923 4.556 -0.004 0.000 0.345 205 H C -2.754 172.511 175.328 -0.106 0.000 1.169 205 H CA -2.069 53.830 56.048 -0.249 0.000 1.227 205 H CB 1.504 31.050 29.762 -0.359 0.000 1.607 205 H HN 0.037 nan 8.280 nan 0.000 0.534 206 P HA 0.309 nan 4.420 nan 0.000 0.274 206 P C -1.411 176.069 177.300 0.300 0.000 1.231 206 P CA -0.272 62.939 63.100 0.185 0.000 0.790 206 P CB 1.102 32.868 31.700 0.110 0.000 0.951 207 A N 1.638 124.575 122.820 0.195 0.000 2.608 207 A HA 0.470 4.787 4.320 -0.004 0.000 0.292 207 A C -0.459 177.181 177.584 0.094 0.000 1.066 207 A CA -0.384 51.742 52.037 0.148 0.000 0.676 207 A CB 0.651 19.618 19.000 -0.055 0.000 1.277 207 A HN 0.387 nan 8.150 nan 0.000 0.413 208 D N -0.434 120.012 120.400 0.076 0.000 2.423 208 D HA 0.448 5.085 4.640 -0.004 0.000 0.208 208 D C 0.757 177.131 176.300 0.123 0.000 1.068 208 D CA 1.523 55.586 54.000 0.104 0.000 0.860 208 D CB 0.904 41.737 40.800 0.055 0.000 0.992 208 D HN 1.365 nan 8.370 nan 0.000 0.504 209 G N -0.079 108.780 108.800 0.099 0.000 2.347 209 G HA2 0.068 4.026 3.960 -0.004 0.000 0.341 209 G HA3 0.068 4.026 3.960 -0.004 0.000 0.341 209 G C -1.585 173.325 174.900 0.015 0.000 1.287 209 G CA -0.983 44.173 45.100 0.094 0.000 0.984 209 G HN 0.034 nan 8.290 nan 0.000 0.526 210 I N 0.346 120.897 120.570 -0.031 0.000 2.689 210 I HA 0.731 4.898 4.170 -0.004 0.000 0.299 210 I C 0.346 176.414 176.117 -0.082 0.000 1.059 210 I CA -0.955 60.282 61.300 -0.106 0.000 1.055 210 I CB 2.188 40.090 38.000 -0.162 0.000 1.243 210 I HN 1.127 nan 8.210 nan 0.000 0.425 211 A N 4.469 127.224 122.820 -0.108 0.000 2.414 211 A HA 0.692 5.009 4.320 -0.004 0.000 0.306 211 A C -1.291 176.273 177.584 -0.033 0.000 1.054 211 A CA -0.430 51.605 52.037 -0.003 0.000 0.724 211 A CB 1.321 20.322 19.000 0.003 0.000 1.267 211 A HN 0.584 nan 8.150 nan 0.000 0.418 212 F N 3.114 123.063 119.950 -0.001 0.000 2.396 212 F HA 0.686 5.212 4.527 -0.002 0.000 0.343 212 F C -0.644 175.265 175.800 0.182 0.000 1.104 212 F CA -0.794 57.216 58.000 0.016 0.000 1.161 212 F CB 0.514 39.658 39.000 0.240 0.000 1.146 212 F HN 0.574 nan 8.300 nan 0.000 0.522 213 F N 5.144 124.510 119.950 -0.975 0.000 2.626 213 F HA 0.809 5.334 4.527 -0.004 0.000 0.311 213 F C -2.013 173.308 175.800 -0.798 0.000 1.088 213 F CA -1.674 55.906 58.000 -0.701 0.000 0.949 213 F CB 1.151 39.903 39.000 -0.415 0.000 1.322 213 F HN 0.290 nan 8.300 nan 0.000 0.461 214 I N 2.456 122.802 120.570 -0.372 0.000 2.533 214 I HA 0.623 4.790 4.170 -0.004 0.000 0.290 214 I C -0.839 175.258 176.117 -0.035 0.000 1.056 214 I CA -0.578 60.522 61.300 -0.334 0.000 1.057 214 I CB 2.340 40.170 38.000 -0.283 0.000 1.240 214 I HN 0.913 nan 8.210 nan 0.000 0.423 215 S N 3.925 119.617 115.700 -0.012 0.000 2.651 215 S HA 0.517 4.985 4.470 -0.004 0.000 0.279 215 S C -0.910 173.725 174.600 0.058 0.000 1.148 215 S CA -1.129 57.127 58.200 0.093 0.000 0.837 215 S CB 1.636 64.980 63.200 0.240 0.000 1.138 215 S HN 0.647 nan 8.310 nan 0.000 0.478 216 N N 0.621 119.360 118.700 0.064 0.000 2.344 216 N HA 0.055 4.793 4.740 -0.004 0.000 0.236 216 N C 1.128 176.663 175.510 0.043 0.000 1.279 216 N CA -0.403 52.684 53.050 0.061 0.000 0.882 216 N CB 0.218 38.737 38.487 0.052 0.000 1.110 216 N HN 0.707 nan 8.380 nan 0.000 0.436 217 I N -0.148 120.446 120.570 0.041 0.000 2.248 217 I HA -0.295 3.872 4.170 -0.004 0.000 0.248 217 I C 1.118 177.218 176.117 -0.029 0.000 1.107 217 I CA 1.699 63.004 61.300 0.008 0.000 1.373 217 I CB -0.333 37.665 38.000 -0.004 0.000 1.055 217 I HN 0.635 nan 8.210 nan 0.000 0.418 218 D N -0.353 120.032 120.400 -0.025 0.000 2.358 218 D HA -0.002 4.636 4.640 -0.004 0.000 0.224 218 D C 0.730 177.014 176.300 -0.027 0.000 1.123 218 D CA -0.031 53.945 54.000 -0.040 0.000 0.833 218 D CB -0.134 40.642 40.800 -0.040 0.000 0.946 218 D HN -0.018 nan 8.370 nan 0.000 0.505 219 S N 0.706 116.402 115.700 -0.006 0.000 2.544 219 S HA 0.246 4.714 4.470 -0.004 0.000 0.290 219 S C 0.227 174.816 174.600 -0.020 0.000 1.276 219 S CA -0.327 57.872 58.200 -0.002 0.000 1.075 219 S CB 0.115 63.347 63.200 0.054 0.000 0.849 219 S HN 0.423 nan 8.310 nan 0.000 0.494 220 S N 4.840 120.509 115.700 -0.052 0.000 2.634 220 S HA 0.588 5.055 4.470 -0.004 0.000 0.296 220 S C -0.193 174.340 174.600 -0.112 0.000 1.104 220 S CA -1.092 57.068 58.200 -0.067 0.000 0.920 220 S CB 0.628 63.794 63.200 -0.057 0.000 1.111 220 S HN 0.692 nan 8.310 nan 0.000 0.493 221 I N 2.338 122.836 120.570 -0.120 0.000 2.828 221 I HA 0.107 4.275 4.170 -0.004 0.000 0.292 221 I C -2.131 173.917 176.117 -0.115 0.000 1.206 221 I CA -1.071 60.139 61.300 -0.149 0.000 1.420 221 I CB -0.332 37.591 38.000 -0.128 0.000 1.368 221 I HN 0.448 nan 8.210 nan 0.000 0.556 222 P HA 0.072 nan 4.420 nan 0.000 0.271 222 P C -0.567 176.696 177.300 -0.063 0.000 1.216 222 P CA -0.281 62.770 63.100 -0.080 0.000 0.776 222 P CB 0.488 32.145 31.700 -0.072 0.000 0.881 223 S N 1.918 117.591 115.700 -0.045 0.000 2.626 223 S HA 0.269 4.737 4.470 -0.004 0.000 0.303 223 S C 1.170 175.751 174.600 -0.032 0.000 1.256 223 S CA 0.777 58.955 58.200 -0.037 0.000 1.069 223 S CB -0.885 62.298 63.200 -0.028 0.000 0.807 223 S HN 0.957 nan 8.310 nan 0.000 0.500 224 G N 2.601 111.380 108.800 -0.035 0.000 2.374 224 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.289 224 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.289 224 G C 0.325 175.209 174.900 -0.025 0.000 1.004 224 G CA 0.144 45.226 45.100 -0.029 0.000 1.292 224 G HN 1.282 nan 8.290 nan 0.000 0.502 225 S N -1.396 114.281 115.700 -0.039 0.000 2.937 225 S HA 0.444 4.911 4.470 -0.004 0.000 0.252 225 S C 0.990 175.561 174.600 -0.048 0.000 1.022 225 S CA 0.740 58.918 58.200 -0.037 0.000 1.079 225 S CB 0.320 63.481 63.200 -0.066 0.000 1.035 225 S HN 1.669 nan 8.310 nan 0.000 0.594 226 T N -0.627 113.899 114.554 -0.047 0.000 2.701 226 T HA 0.577 4.924 4.350 -0.004 0.000 0.303 226 T C 1.384 176.065 174.700 -0.032 0.000 1.030 226 T CA 0.385 62.458 62.100 -0.046 0.000 1.010 226 T CB -0.160 68.679 68.868 -0.048 0.000 1.007 226 T HN 1.468 nan 8.240 nan 0.000 0.532 227 G N 1.754 110.533 108.800 -0.036 0.000 2.583 227 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.292 227 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.292 227 G C 0.818 175.723 174.900 0.009 0.000 1.203 227 G CA 0.850 45.932 45.100 -0.030 0.000 0.987 227 G HN 1.253 nan 8.290 nan 0.000 0.554 228 R N 0.736 121.257 120.500 0.035 0.000 2.280 228 R HA 0.256 4.594 4.340 -0.004 0.000 0.207 228 R C 2.254 178.607 176.300 0.090 0.000 1.043 228 R CA 1.470 57.621 56.100 0.086 0.000 1.006 228 R CB -0.277 30.086 30.300 0.104 0.000 0.885 228 R HN 0.496 nan 8.270 nan 0.000 0.467 229 L N 0.693 121.959 121.223 0.073 0.000 2.558 229 L HA 0.081 4.418 4.340 -0.004 0.000 0.225 229 L C 0.156 177.087 176.870 0.102 0.000 1.128 229 L CA -0.158 54.757 54.840 0.125 0.000 0.868 229 L CB -0.046 42.075 42.059 0.102 0.000 1.006 229 L HN 0.088 nan 8.230 nan 0.000 0.454 230 L N 0.584 121.824 121.223 0.029 0.000 4.232 230 L HA -0.249 4.089 4.340 -0.004 0.000 0.415 230 L C 1.310 178.088 176.870 -0.154 0.000 1.168 230 L CA 1.135 55.955 54.840 -0.035 0.000 0.966 230 L CB -2.454 39.613 42.059 0.012 0.000 2.052 230 L HN 0.549 nan 8.230 nan 0.000 0.887 231 G N -2.410 106.296 108.800 -0.156 0.000 2.155 231 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.257 231 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.257 231 G C 0.793 175.460 174.900 -0.389 0.000 0.983 231 G CA 0.501 45.459 45.100 -0.237 0.000 0.676 231 G HN 0.343 nan 8.290 nan 0.000 0.528 232 L N -1.831 119.136 121.223 -0.426 0.000 2.467 232 L HA 0.586 4.924 4.340 -0.004 0.000 0.213 232 L C 0.689 177.064 176.870 -0.825 0.000 1.053 232 L CA 0.711 55.066 54.840 -0.808 0.000 0.847 232 L CB -0.333 41.065 42.059 -1.102 0.000 1.075 232 L HN 0.179 nan 8.230 nan 0.000 0.479 233 F N -0.046 119.821 119.950 -0.140 0.000 2.563 233 F HA 0.451 4.975 4.527 -0.004 0.000 0.316 233 F C -1.478 174.278 175.800 -0.074 0.000 1.076 233 F CA -1.861 56.085 58.000 -0.091 0.000 0.921 233 F CB 0.984 39.944 39.000 -0.067 0.000 1.209 233 F HN -0.223 nan 8.300 nan 0.000 0.462 234 P HA 0.044 nan 4.420 nan 0.000 0.230 234 P C -0.738 176.593 177.300 0.051 0.000 1.168 234 P CA 0.997 64.129 63.100 0.054 0.000 0.793 234 P CB 0.353 32.074 31.700 0.035 0.000 0.851 235 D N -1.889 118.552 120.400 0.068 0.000 2.759 235 D HA 0.470 5.108 4.640 -0.004 0.000 0.321 235 D C -0.518 175.779 176.300 -0.006 0.000 1.267 235 D CA -0.972 53.043 54.000 0.025 0.000 0.933 235 D CB -0.058 40.745 40.800 0.007 0.000 1.431 235 D HN -0.168 nan 8.370 nan 0.000 0.504 236 A N -0.335 122.462 122.820 -0.039 0.000 2.545 236 A HA 0.279 4.597 4.320 -0.004 0.000 0.277 236 A C 0.018 177.537 177.584 -0.109 0.000 1.301 236 A CA -0.484 51.503 52.037 -0.083 0.000 0.935 236 A CB -0.850 18.121 19.000 -0.049 0.000 1.093 236 A HN 0.381 nan 8.150 nan 0.000 0.519 237 N N 0.000 118.641 118.700 -0.098 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 237 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 237 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667