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 2d7f_1_L DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF 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 0.000 177.596 177.584 0.019 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 D N 1.045 121.443 120.400 -0.002 0.000 2.357 2 D HA 0.454 5.093 4.640 -0.000 0.000 0.242 2 D C 0.003 176.316 176.300 0.022 0.000 1.153 2 D CA 0.752 54.746 54.000 -0.010 0.000 0.918 2 D CB 0.739 41.498 40.800 -0.069 0.000 1.181 2 D HN 0.390 nan 8.370 nan 0.000 0.435 3 T N 1.853 116.431 114.554 0.039 0.000 2.749 3 T HA 0.412 4.762 4.350 -0.000 0.000 0.287 3 T C 0.040 174.773 174.700 0.055 0.000 0.970 3 T CA -0.541 61.605 62.100 0.076 0.000 0.980 3 T CB 0.504 69.431 68.868 0.098 0.000 0.924 3 T HN 0.102 nan 8.240 nan 0.000 0.456 4 I N 3.908 124.521 120.570 0.073 0.000 2.465 4 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 4 I C -0.338 175.860 176.117 0.136 0.000 1.014 4 I CA -0.891 60.415 61.300 0.011 0.000 1.093 4 I CB 1.893 39.666 38.000 -0.379 0.000 1.267 4 I HN 0.304 nan 8.210 nan 0.000 0.431 5 V N 5.008 124.992 119.914 0.116 0.000 2.495 5 V HA 0.894 5.014 4.120 -0.000 0.000 0.298 5 V C 0.041 176.224 176.094 0.149 0.000 1.031 5 V CA -0.428 61.967 62.300 0.158 0.000 0.871 5 V CB 1.814 33.724 31.823 0.145 0.000 0.988 5 V HN 0.934 nan 8.190 nan 0.000 0.432 6 A N 3.954 126.896 122.820 0.204 0.000 2.587 6 A HA 0.881 5.201 4.320 -0.000 0.000 0.293 6 A C -1.491 176.245 177.584 0.254 0.000 1.087 6 A CA -0.552 51.609 52.037 0.206 0.000 0.692 6 A CB 2.150 21.243 19.000 0.156 0.000 1.291 6 A HN 0.603 nan 8.150 nan 0.000 0.407 7 V N 2.258 122.352 119.914 0.302 0.000 2.357 7 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 7 V C -0.190 176.011 176.094 0.179 0.000 1.018 7 V CA -0.366 62.085 62.300 0.253 0.000 0.841 7 V CB 1.146 33.154 31.823 0.308 0.000 0.991 7 V HN 0.962 nan 8.190 nan 0.000 0.437 8 E N 5.309 125.575 120.200 0.110 0.000 2.191 8 E HA 0.611 4.961 4.350 -0.000 0.000 0.278 8 E C -1.379 175.179 176.600 -0.070 0.000 0.972 8 E CA -0.984 55.445 56.400 0.048 0.000 0.804 8 E CB 1.782 31.529 29.700 0.079 0.000 1.110 8 E HN 0.325 nan 8.360 nan 0.000 0.394 9 L N 3.343 124.472 121.223 -0.156 0.000 2.315 9 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 9 L C -0.534 176.346 176.870 0.017 0.000 1.088 9 L CA -0.173 54.439 54.840 -0.380 0.000 0.899 9 L CB 0.364 42.021 42.059 -0.670 0.000 1.277 9 L HN 0.612 nan 8.230 nan 0.000 0.431 10 D N 0.980 121.394 120.400 0.023 0.000 2.412 10 D HA 0.147 4.787 4.640 -0.000 0.000 0.224 10 D C 1.213 177.562 176.300 0.082 0.000 1.093 10 D CA -0.093 53.882 54.000 -0.042 0.000 0.850 10 D CB 1.263 41.870 40.800 -0.322 0.000 1.046 10 D HN 0.566 nan 8.370 nan 0.000 0.507 11 T N 1.000 115.689 114.554 0.224 0.000 3.088 11 T HA 0.023 4.372 4.350 -0.000 0.000 0.259 11 T C 0.531 175.407 174.700 0.292 0.000 1.122 11 T CA 0.236 62.462 62.100 0.211 0.000 1.095 11 T CB -0.186 68.787 68.868 0.175 0.000 0.930 11 T HN 0.370 nan 8.240 nan 0.000 0.508 12 Y N 2.552 122.930 120.300 0.130 0.000 2.346 12 Y HA 0.478 5.028 4.550 -0.000 0.000 0.332 12 Y C -2.974 172.964 175.900 0.064 0.000 0.985 12 Y CA -2.940 55.214 58.100 0.089 0.000 1.112 12 Y CB 2.229 40.710 38.460 0.035 0.000 1.170 12 Y HN -0.093 nan 8.280 nan 0.000 0.447 13 P HA 0.198 nan 4.420 nan 0.000 0.279 13 P C -1.482 175.624 177.300 -0.322 0.000 1.318 13 P CA -0.128 62.790 63.100 -0.302 0.000 0.819 13 P CB 0.316 31.816 31.700 -0.333 0.000 0.927 14 N N 1.543 120.236 118.700 -0.011 0.000 2.767 14 N HA 0.098 4.837 4.740 -0.000 0.000 0.238 14 N C 1.332 176.829 175.510 -0.022 0.000 1.083 14 N CA -0.287 52.798 53.050 0.058 0.000 0.964 14 N CB 0.232 38.805 38.487 0.145 0.000 1.252 14 N HN 0.335 nan 8.380 nan 0.000 0.512 15 T N -2.745 111.764 114.554 -0.074 0.000 2.995 15 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 15 T C 1.384 176.048 174.700 -0.060 0.000 1.091 15 T CA 0.599 62.641 62.100 -0.096 0.000 1.128 15 T CB 0.059 68.858 68.868 -0.116 0.000 0.891 15 T HN 0.229 nan 8.240 nan 0.000 0.492 16 D N 2.194 122.577 120.400 -0.029 0.000 2.172 16 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 16 D C 1.504 177.790 176.300 -0.023 0.000 0.999 16 D CA 1.458 55.449 54.000 -0.015 0.000 0.856 16 D CB -0.098 40.708 40.800 0.010 0.000 0.934 16 D HN 0.762 nan 8.370 nan 0.000 0.453 17 I N -4.780 115.775 120.570 -0.025 0.000 3.762 17 I HA 0.449 4.619 4.170 -0.000 0.000 0.333 17 I C 0.999 177.081 176.117 -0.059 0.000 1.566 17 I CA 0.060 61.339 61.300 -0.036 0.000 1.129 17 I CB 0.859 38.846 38.000 -0.022 0.000 1.218 17 I HN -0.031 nan 8.210 nan 0.000 0.456 18 G N 0.550 109.305 108.800 -0.076 0.000 2.176 18 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 18 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 18 G C -0.172 174.638 174.900 -0.150 0.000 0.979 18 G CA 0.113 45.151 45.100 -0.102 0.000 0.641 18 G HN 0.504 nan 8.290 nan 0.000 0.530 19 D N 2.343 122.656 120.400 -0.145 0.000 2.525 19 D HA 0.323 4.963 4.640 -0.000 0.000 0.235 19 D C -1.148 174.912 176.300 -0.400 0.000 1.137 19 D CA -0.254 53.590 54.000 -0.261 0.000 0.868 19 D CB 0.970 41.709 40.800 -0.102 0.000 1.180 19 D HN 0.311 nan 8.370 nan 0.000 0.465 20 P HA -0.014 nan 4.420 nan 0.000 0.272 20 P C -0.197 176.603 177.300 -0.833 0.000 1.230 20 P CA -0.353 62.279 63.100 -0.780 0.000 0.788 20 P CB 0.607 31.709 31.700 -0.998 0.000 0.949 21 N N 1.827 120.090 118.700 -0.729 0.000 3.303 21 N HA 0.089 4.829 4.740 -0.000 0.000 0.304 21 N C -1.090 174.281 175.510 -0.231 0.000 1.302 21 N CA -0.308 52.509 53.050 -0.389 0.000 1.213 21 N CB -0.545 37.821 38.487 -0.202 0.000 1.481 21 N HN 0.346 nan 8.380 nan 0.000 0.546 22 Y N -2.580 117.730 120.300 0.017 0.000 2.765 22 Y HA 0.426 4.976 4.550 -0.000 0.000 0.350 22 Y C -3.173 172.874 175.900 0.245 0.000 1.196 22 Y CA -2.381 55.768 58.100 0.082 0.000 1.119 22 Y CB -0.172 38.336 38.460 0.079 0.000 1.368 22 Y HN 0.037 nan 8.280 nan 0.000 0.463 23 P HA 0.210 nan 4.420 nan 0.000 0.268 23 P C -0.872 176.791 177.300 0.605 0.000 1.205 23 P CA 0.759 64.065 63.100 0.344 0.000 0.771 23 P CB 0.264 31.990 31.700 0.044 0.000 0.858 24 H N 0.900 120.301 119.070 0.552 0.000 3.037 24 H HA 0.405 4.960 4.556 -0.000 0.000 0.355 24 H C -1.007 174.558 175.328 0.395 0.000 1.263 24 H CA -0.993 55.366 56.048 0.517 0.000 1.129 24 H CB 0.478 30.484 29.762 0.406 0.000 1.861 24 H HN 0.050 nan 8.280 nan 0.000 0.546 25 I N 1.314 122.042 120.570 0.264 0.000 2.428 25 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 25 I C 1.047 177.273 176.117 0.182 0.000 1.019 25 I CA -0.007 61.313 61.300 0.034 0.000 1.351 25 I CB 0.782 38.753 38.000 -0.049 0.000 1.412 25 I HN 0.811 nan 8.210 nan 0.000 0.513 26 G N 5.694 114.578 108.800 0.141 0.000 2.612 26 G HA2 0.738 4.698 3.960 -0.000 0.000 0.298 26 G HA3 0.738 4.698 3.960 -0.000 0.000 0.298 26 G C -1.233 173.736 174.900 0.115 0.000 1.336 26 G CA -0.539 44.654 45.100 0.154 0.000 0.953 26 G HN 0.418 nan 8.290 nan 0.000 0.482 27 I N 1.388 122.007 120.570 0.081 0.000 2.330 27 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 27 I C -1.023 175.108 176.117 0.025 0.000 1.001 27 I CA -0.648 60.708 61.300 0.093 0.000 1.193 27 I CB 1.815 39.891 38.000 0.126 0.000 1.345 27 I HN 0.190 nan 8.210 nan 0.000 0.461 28 D N 7.882 128.348 120.400 0.110 0.000 2.392 28 D HA 0.364 5.004 4.640 -0.000 0.000 0.228 28 D C -0.319 176.082 176.300 0.168 0.000 1.074 28 D CA -0.169 53.905 54.000 0.123 0.000 0.838 28 D CB 1.697 42.651 40.800 0.257 0.000 1.067 28 D HN 0.159 nan 8.370 nan 0.000 0.511 29 I N 2.628 123.255 120.570 0.094 0.000 2.361 29 I HA 0.140 4.310 4.170 -0.000 0.000 0.282 29 I C 0.734 176.925 176.117 0.123 0.000 1.075 29 I CA -0.422 60.961 61.300 0.138 0.000 1.205 29 I CB 0.231 38.316 38.000 0.142 0.000 1.406 29 I HN 0.442 nan 8.210 nan 0.000 0.481 30 K N 1.589 122.124 120.400 0.226 0.000 3.341 30 K HA -0.181 4.139 4.320 -0.000 0.000 0.305 30 K C 0.151 176.754 176.600 0.004 0.000 1.270 30 K CA 0.954 57.375 56.287 0.223 0.000 0.897 30 K CB -0.962 31.620 32.500 0.137 0.000 1.264 30 K HN 0.622 nan 8.250 nan 0.000 0.468 31 S N -0.851 114.661 115.700 -0.313 0.000 2.548 31 S HA 0.265 4.735 4.470 -0.000 0.000 0.278 31 S C 0.345 174.297 174.600 -1.080 0.000 1.150 31 S CA -0.382 57.326 58.200 -0.819 0.000 0.907 31 S CB 2.106 65.091 63.200 -0.357 0.000 1.108 31 S HN 0.052 nan 8.310 nan 0.000 0.459 32 V N 4.261 123.294 119.914 -1.468 0.000 2.688 32 V HA 0.034 4.154 4.120 -0.000 0.000 0.256 32 V C 1.160 177.111 176.094 -0.239 0.000 1.084 32 V CA 1.602 63.568 62.300 -0.557 0.000 1.103 32 V CB -0.554 31.101 31.823 -0.281 0.000 0.688 32 V HN 0.715 nan 8.190 nan 0.000 0.480 33 R N 1.303 121.643 120.500 -0.267 0.000 2.429 33 R HA 0.216 4.556 4.340 -0.000 0.000 0.302 33 R C 0.484 176.699 176.300 -0.142 0.000 1.268 33 R CA -0.099 55.906 56.100 -0.159 0.000 1.090 33 R CB 0.207 30.419 30.300 -0.147 0.000 1.102 33 R HN 0.326 nan 8.270 nan 0.000 0.522 34 S N 2.695 118.340 115.700 -0.092 0.000 2.573 34 S HA -0.052 4.418 4.470 -0.000 0.000 0.297 34 S C 1.230 175.732 174.600 -0.163 0.000 1.280 34 S CA -0.020 58.129 58.200 -0.086 0.000 1.061 34 S CB 0.575 63.771 63.200 -0.006 0.000 0.812 34 S HN 0.433 nan 8.310 nan 0.000 0.500 35 K N 1.365 121.592 120.400 -0.289 0.000 2.217 35 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 35 K C 0.479 176.839 176.600 -0.400 0.000 1.051 35 K CA 0.947 56.947 56.287 -0.478 0.000 0.952 35 K CB -0.084 31.736 32.500 -1.132 0.000 0.736 35 K HN 0.452 nan 8.250 nan 0.000 0.453 36 K N 0.219 120.453 120.400 -0.277 0.000 2.543 36 K HA 0.203 4.523 4.320 -0.000 0.000 0.255 36 K C -1.310 175.295 176.600 0.009 0.000 0.934 36 K CA -0.329 55.908 56.287 -0.083 0.000 0.810 36 K CB 1.678 34.176 32.500 -0.004 0.000 1.315 36 K HN 0.038 nan 8.250 nan 0.000 0.433 37 T N -0.161 114.430 114.554 0.061 0.000 2.883 37 T HA 0.936 5.286 4.350 -0.000 0.000 0.296 37 T C -1.142 173.664 174.700 0.177 0.000 1.117 37 T CA -0.753 61.429 62.100 0.137 0.000 1.006 37 T CB 1.774 70.702 68.868 0.101 0.000 1.191 37 T HN 0.662 nan 8.240 nan 0.000 0.508 38 A N 1.134 124.103 122.820 0.248 0.000 2.486 38 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 38 A C -0.476 177.299 177.584 0.317 0.000 1.048 38 A CA -1.026 51.144 52.037 0.222 0.000 0.696 38 A CB 1.545 20.638 19.000 0.155 0.000 1.278 38 A HN 1.079 nan 8.150 nan 0.000 0.405 39 K N 0.716 121.209 120.400 0.156 0.000 2.448 39 K HA 0.215 4.534 4.320 -0.000 0.000 0.278 39 K C -1.124 175.621 176.600 0.241 0.000 1.009 39 K CA 0.314 56.607 56.287 0.010 0.000 0.995 39 K CB 0.405 32.574 32.500 -0.551 0.000 0.917 39 K HN 0.643 nan 8.250 nan 0.000 0.481 40 W N 5.545 126.909 121.300 0.106 0.000 2.554 40 W HA 0.281 4.941 4.660 -0.000 0.000 0.324 40 W C -1.166 175.419 176.519 0.110 0.000 1.018 40 W CA -1.331 56.086 57.345 0.120 0.000 1.243 40 W CB 0.725 30.273 29.460 0.147 0.000 1.345 40 W HN 0.571 nan 8.180 nan 0.000 0.441 41 N N 6.415 125.062 118.700 -0.089 0.000 2.605 41 N HA 0.047 4.787 4.740 -0.000 0.000 0.258 41 N C -0.019 175.120 175.510 -0.618 0.000 1.156 41 N CA -0.001 52.879 53.050 -0.282 0.000 1.008 41 N CB 0.179 38.605 38.487 -0.101 0.000 1.354 41 N HN 0.456 nan 8.380 nan 0.000 0.509 42 M N 2.526 121.478 119.600 -1.080 0.000 2.246 42 M HA 0.031 4.510 4.480 -0.000 0.000 0.350 42 M C -0.658 175.302 176.300 -0.567 0.000 1.406 42 M CA 0.429 55.099 55.300 -1.050 0.000 1.089 42 M CB 0.075 31.940 32.600 -1.226 0.000 1.782 42 M HN 0.478 nan 8.290 nan 0.000 0.457 43 Q N 3.967 123.348 119.800 -0.698 0.000 2.360 43 Q HA 0.207 4.547 4.340 -0.000 0.000 0.254 43 Q C -0.547 175.228 176.000 -0.376 0.000 0.975 43 Q CA -0.470 54.929 55.803 -0.672 0.000 0.912 43 Q CB 0.470 28.566 28.738 -1.069 0.000 1.212 43 Q HN 0.547 nan 8.270 nan 0.000 0.452 44 N N 1.380 119.939 118.700 -0.235 0.000 2.440 44 N HA 0.062 4.802 4.740 -0.000 0.000 0.265 44 N C 0.852 176.317 175.510 -0.076 0.000 1.239 44 N CA 1.655 54.634 53.050 -0.118 0.000 0.909 44 N CB 0.359 38.780 38.487 -0.111 0.000 1.066 44 N HN 0.835 nan 8.380 nan 0.000 0.474 45 G N 1.994 110.790 108.800 -0.006 0.000 2.162 45 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 45 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 45 G C -0.161 174.754 174.900 0.024 0.000 0.976 45 G CA 0.182 45.292 45.100 0.018 0.000 0.655 45 G HN 0.561 nan 8.290 nan 0.000 0.533 46 K N 0.217 120.630 120.400 0.022 0.000 2.098 46 K HA 0.601 4.920 4.320 -0.000 0.000 0.258 46 K C 0.432 177.140 176.600 0.179 0.000 0.973 46 K CA -0.780 55.550 56.287 0.071 0.000 0.898 46 K CB 2.136 34.610 32.500 -0.043 0.000 1.057 46 K HN 0.099 nan 8.250 nan 0.000 0.447 47 V N 2.024 121.997 119.914 0.098 0.000 2.439 47 V HA 0.224 4.343 4.120 -0.000 0.000 0.271 47 V C 0.916 176.874 176.094 -0.227 0.000 1.040 47 V CA -0.409 61.850 62.300 -0.068 0.000 1.002 47 V CB 0.498 32.295 31.823 -0.043 0.000 1.000 47 V HN 0.826 nan 8.190 nan 0.000 0.477 48 G N 3.416 111.667 108.800 -0.914 0.000 2.461 48 G HA2 0.643 4.603 3.960 -0.000 0.000 0.329 48 G HA3 0.643 4.603 3.960 -0.000 0.000 0.329 48 G C -0.539 173.673 174.900 -1.147 0.000 1.170 48 G CA -0.420 43.748 45.100 -1.554 0.000 0.935 48 G HN 0.574 nan 8.290 nan 0.000 0.492 49 T N 0.112 114.329 114.554 -0.561 0.000 2.841 49 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 49 T C -0.225 174.263 174.700 -0.354 0.000 0.991 49 T CA -0.132 61.757 62.100 -0.351 0.000 0.966 49 T CB 1.618 70.300 68.868 -0.310 0.000 0.962 49 T HN 0.899 nan 8.240 nan 0.000 0.438 50 A N 3.315 125.769 122.820 -0.610 0.000 2.331 50 A HA 0.739 5.059 4.320 -0.000 0.000 0.320 50 A C -0.755 176.411 177.584 -0.696 0.000 1.138 50 A CA -0.750 50.878 52.037 -0.683 0.000 0.790 50 A CB 0.711 19.109 19.000 -1.002 0.000 1.206 50 A HN 0.886 nan 8.150 nan 0.000 0.470 51 H N 1.596 120.555 119.070 -0.186 0.000 2.495 51 H HA 0.582 5.138 4.556 -0.000 0.000 0.348 51 H C -1.270 174.023 175.328 -0.059 0.000 1.113 51 H CA -0.268 55.721 56.048 -0.098 0.000 1.195 51 H CB 1.724 31.445 29.762 -0.068 0.000 1.521 51 H HN 0.510 nan 8.280 nan 0.000 0.509 52 I N 3.784 124.405 120.570 0.085 0.000 2.498 52 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 52 I C -0.349 175.827 176.117 0.098 0.000 1.032 52 I CA -0.221 61.138 61.300 0.099 0.000 1.073 52 I CB 2.029 40.080 38.000 0.085 0.000 1.251 52 I HN 0.357 nan 8.210 nan 0.000 0.426 53 I N 5.912 126.525 120.570 0.071 0.000 2.619 53 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 53 I C -1.561 174.501 176.117 -0.091 0.000 1.100 53 I CA -0.816 60.463 61.300 -0.035 0.000 1.043 53 I CB 2.211 40.181 38.000 -0.050 0.000 1.239 53 I HN 0.455 nan 8.210 nan 0.000 0.420 54 Y N 5.945 125.937 120.300 -0.513 0.000 2.513 54 Y HA 0.567 5.116 4.550 -0.000 0.000 0.340 54 Y C -1.480 174.141 175.900 -0.466 0.000 1.055 54 Y CA -0.928 56.820 58.100 -0.588 0.000 1.020 54 Y CB 1.820 39.572 38.460 -1.181 0.000 1.301 54 Y HN 0.736 nan 8.280 nan 0.000 0.453 55 N N 0.285 118.302 118.700 -1.138 0.000 2.277 55 N HA 0.301 5.040 4.740 -0.000 0.000 0.286 55 N C -0.399 174.499 175.510 -1.021 0.000 1.140 55 N CA -0.241 52.300 53.050 -0.849 0.000 0.799 55 N CB 1.776 40.012 38.487 -0.419 0.000 1.596 55 N HN 0.417 nan 8.380 nan 0.000 0.473 56 S N -0.129 115.272 115.700 -0.499 0.000 2.507 56 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 56 S C 1.145 175.623 174.600 -0.203 0.000 0.988 56 S CA 0.793 58.851 58.200 -0.237 0.000 0.944 56 S CB -0.487 62.712 63.200 -0.003 0.000 0.762 56 S HN 0.382 nan 8.310 nan 0.000 0.526 57 V N 1.667 121.441 119.914 -0.234 0.000 2.341 57 V HA 0.169 4.289 4.120 -0.000 0.000 0.240 57 V C 2.827 178.821 176.094 -0.166 0.000 1.035 57 V CA 1.613 63.816 62.300 -0.161 0.000 1.033 57 V CB -1.417 30.322 31.823 -0.140 0.000 0.678 57 V HN 0.595 nan 8.190 nan 0.000 0.464 58 G N -1.271 107.404 108.800 -0.210 0.000 2.511 58 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 58 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 58 G C 0.772 175.564 174.900 -0.180 0.000 1.133 58 G CA 0.345 45.340 45.100 -0.174 0.000 0.792 58 G HN 0.528 nan 8.290 nan 0.000 0.539 59 K N -0.802 119.433 120.400 -0.274 0.000 3.150 59 K HA -0.188 4.132 4.320 -0.000 0.000 0.267 59 K C 0.095 176.673 176.600 -0.038 0.000 1.028 59 K CA 0.527 56.721 56.287 -0.155 0.000 0.753 59 K CB -0.874 31.598 32.500 -0.047 0.000 1.288 59 K HN 0.477 nan 8.250 nan 0.000 0.473 60 R N 1.457 121.899 120.500 -0.097 0.000 2.502 60 R HA 0.301 4.641 4.340 -0.000 0.000 0.298 60 R C -1.524 174.863 176.300 0.146 0.000 1.018 60 R CA -0.898 55.216 56.100 0.024 0.000 0.899 60 R CB 0.960 31.238 30.300 -0.038 0.000 1.181 60 R HN 0.101 nan 8.270 nan 0.000 0.444 61 L N 3.611 125.010 121.223 0.292 0.000 2.260 61 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 61 L C -1.146 175.855 176.870 0.218 0.000 1.057 61 L CA 0.351 55.389 54.840 0.330 0.000 0.811 61 L CB 1.477 43.745 42.059 0.349 0.000 1.184 61 L HN 0.559 nan 8.230 nan 0.000 0.429 62 S N 3.715 119.507 115.700 0.153 0.000 2.568 62 S HA 0.963 5.433 4.470 -0.000 0.000 0.302 62 S C -0.678 173.991 174.600 0.114 0.000 1.082 62 S CA -0.476 57.793 58.200 0.115 0.000 1.009 62 S CB 1.836 65.071 63.200 0.058 0.000 1.069 62 S HN 0.902 nan 8.310 nan 0.000 0.500 63 A N 1.556 124.432 122.820 0.095 0.000 2.427 63 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 63 A C -0.943 176.661 177.584 0.033 0.000 1.036 63 A CA -0.753 51.325 52.037 0.068 0.000 0.701 63 A CB 0.960 20.003 19.000 0.071 0.000 1.250 63 A HN 0.761 nan 8.150 nan 0.000 0.412 64 V N 0.675 120.607 119.914 0.029 0.000 2.513 64 V HA 0.803 4.923 4.120 -0.000 0.000 0.299 64 V C -0.246 175.818 176.094 -0.049 0.000 1.035 64 V CA -0.842 61.469 62.300 0.019 0.000 0.889 64 V CB 1.355 33.221 31.823 0.072 0.000 0.988 64 V HN 0.650 nan 8.190 nan 0.000 0.440 65 V N 3.287 123.142 119.914 -0.098 0.000 2.487 65 V HA 0.806 4.926 4.120 -0.000 0.000 0.298 65 V C 0.121 176.220 176.094 0.009 0.000 1.028 65 V CA -0.048 62.154 62.300 -0.163 0.000 0.860 65 V CB 1.656 33.179 31.823 -0.499 0.000 0.991 65 V HN 1.196 nan 8.190 nan 0.000 0.427 66 S N 4.169 119.849 115.700 -0.034 0.000 2.627 66 S HA 0.862 5.332 4.470 -0.000 0.000 0.283 66 S C -1.564 172.901 174.600 -0.225 0.000 1.127 66 S CA -0.633 57.576 58.200 0.015 0.000 0.863 66 S CB 2.116 65.350 63.200 0.057 0.000 1.121 66 S HN 0.423 nan 8.310 nan 0.000 0.479 67 Y N 0.299 120.660 120.300 0.101 0.000 2.570 67 Y HA 0.509 5.059 4.550 -0.000 0.000 0.345 67 Y C -1.893 174.024 175.900 0.028 0.000 1.014 67 Y CA -2.051 56.074 58.100 0.043 0.000 1.063 67 Y CB 1.791 40.285 38.460 0.057 0.000 1.272 67 Y HN 0.439 nan 8.280 nan 0.000 0.477 68 P HA -0.161 nan 4.420 nan 0.000 0.218 68 P C 0.775 178.132 177.300 0.094 0.000 1.148 68 P CA 1.635 64.799 63.100 0.106 0.000 0.822 68 P CB 0.148 31.896 31.700 0.081 0.000 0.784 69 N N -0.394 118.368 118.700 0.103 0.000 2.635 69 N HA -0.054 4.686 4.740 -0.000 0.000 0.191 69 N C 1.312 176.868 175.510 0.075 0.000 1.155 69 N CA 1.324 54.415 53.050 0.069 0.000 0.927 69 N CB -1.337 37.176 38.487 0.044 0.000 0.976 69 N HN 0.237 nan 8.380 nan 0.000 0.448 70 G N -0.581 108.279 108.800 0.099 0.000 2.176 70 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 70 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 70 G C -0.303 174.662 174.900 0.107 0.000 0.979 70 G CA 0.237 45.390 45.100 0.088 0.000 0.641 70 G HN 0.713 nan 8.290 nan 0.000 0.530 71 D N 0.951 121.434 120.400 0.137 0.000 2.414 71 D HA 0.544 5.184 4.640 -0.000 0.000 0.242 71 D C 0.500 176.928 176.300 0.212 0.000 1.129 71 D CA 1.063 55.153 54.000 0.150 0.000 0.885 71 D CB 0.869 41.746 40.800 0.128 0.000 1.198 71 D HN 0.893 nan 8.370 nan 0.000 0.437 72 S N 1.387 117.199 115.700 0.186 0.000 2.547 72 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 72 S C -1.448 173.262 174.600 0.183 0.000 1.150 72 S CA -0.729 57.588 58.200 0.195 0.000 0.850 72 S CB 1.261 64.538 63.200 0.129 0.000 1.118 72 S HN 0.717 nan 8.310 nan 0.000 0.461 73 A N 1.398 124.330 122.820 0.186 0.000 2.414 73 A HA 0.899 5.219 4.320 -0.000 0.000 0.306 73 A C -0.426 177.205 177.584 0.079 0.000 1.054 73 A CA -0.743 51.388 52.037 0.156 0.000 0.724 73 A CB 1.833 20.987 19.000 0.257 0.000 1.267 73 A HN 0.902 nan 8.150 nan 0.000 0.418 74 T N 0.790 115.389 114.554 0.075 0.000 2.893 74 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 74 T C -1.386 173.358 174.700 0.073 0.000 1.027 74 T CA -0.432 61.703 62.100 0.058 0.000 0.988 74 T CB 1.577 70.477 68.868 0.053 0.000 1.043 74 T HN 1.179 nan 8.240 nan 0.000 0.461 75 V N 2.015 121.975 119.914 0.075 0.000 2.888 75 V HA 0.823 4.942 4.120 -0.000 0.000 0.309 75 V C -1.211 174.954 176.094 0.118 0.000 1.114 75 V CA -0.228 62.133 62.300 0.101 0.000 0.940 75 V CB 2.428 34.317 31.823 0.111 0.000 1.021 75 V HN 0.914 nan 8.190 nan 0.000 0.426 76 S N 4.568 120.353 115.700 0.141 0.000 2.549 76 S HA 0.796 5.266 4.470 -0.000 0.000 0.280 76 S C -2.051 172.699 174.600 0.251 0.000 1.109 76 S CA -0.404 57.891 58.200 0.158 0.000 0.905 76 S CB 1.768 65.027 63.200 0.099 0.000 1.081 76 S HN 0.813 nan 8.310 nan 0.000 0.477 77 Y N 1.726 122.078 120.300 0.087 0.000 2.401 77 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 77 Y C -1.580 174.379 175.900 0.098 0.000 1.071 77 Y CA -1.087 57.064 58.100 0.086 0.000 1.049 77 Y CB 1.046 39.562 38.460 0.094 0.000 1.239 77 Y HN 0.515 nan 8.280 nan 0.000 0.437 78 D N 4.922 125.059 120.400 -0.438 0.000 2.343 78 D HA 0.423 5.063 4.640 -0.000 0.000 0.255 78 D C -0.889 175.078 176.300 -0.555 0.000 1.187 78 D CA 0.724 54.501 54.000 -0.371 0.000 0.875 78 D CB 1.585 42.224 40.800 -0.269 0.000 1.136 78 D HN 0.378 nan 8.370 nan 0.000 0.469 79 V N 2.268 122.067 119.914 -0.193 0.000 3.098 79 V HA 0.163 4.283 4.120 -0.000 0.000 0.294 79 V C -1.790 174.355 176.094 0.085 0.000 1.351 79 V CA -0.870 61.374 62.300 -0.093 0.000 0.999 79 V CB 2.755 34.584 31.823 0.010 0.000 1.104 79 V HN 0.336 nan 8.190 nan 0.000 0.438 80 D N 4.401 124.831 120.400 0.049 0.000 2.467 80 D HA 0.361 5.000 4.640 -0.000 0.000 0.220 80 D C 1.084 177.398 176.300 0.024 0.000 1.103 80 D CA -0.126 53.916 54.000 0.069 0.000 0.886 80 D CB 1.151 41.944 40.800 -0.011 0.000 1.025 80 D HN 0.520 nan 8.370 nan 0.000 0.514 81 L N 2.274 123.518 121.223 0.035 0.000 2.265 81 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 81 L C 1.417 178.221 176.870 -0.111 0.000 1.117 81 L CA 0.576 55.388 54.840 -0.047 0.000 0.782 81 L CB -0.097 41.838 42.059 -0.207 0.000 0.914 81 L HN 0.303 nan 8.230 nan 0.000 0.441 82 D N 0.422 120.639 120.400 -0.304 0.000 2.172 82 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 82 D C 1.678 177.567 176.300 -0.685 0.000 0.999 82 D CA 1.208 54.635 54.000 -0.954 0.000 0.856 82 D CB -0.209 40.167 40.800 -0.706 0.000 0.934 82 D HN 0.284 nan 8.370 nan 0.000 0.453 83 N N -0.676 117.847 118.700 -0.295 0.000 2.398 83 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 83 N C 1.204 176.691 175.510 -0.038 0.000 1.122 83 N CA 0.123 53.079 53.050 -0.156 0.000 0.866 83 N CB 1.019 39.452 38.487 -0.090 0.000 0.970 83 N HN 0.148 nan 8.380 nan 0.000 0.462 84 V N -0.321 119.595 119.914 0.004 0.000 2.996 84 V HA 0.240 4.360 4.120 -0.000 0.000 0.235 84 V C 0.879 177.071 176.094 0.165 0.000 1.205 84 V CA 0.183 62.536 62.300 0.089 0.000 1.225 84 V CB 0.548 32.426 31.823 0.093 0.000 0.995 84 V HN 0.011 nan 8.190 nan 0.000 0.484 85 L N 2.689 124.058 121.223 0.242 0.000 2.399 85 L HA 0.390 4.730 4.340 -0.000 0.000 0.266 85 L C -2.166 175.028 176.870 0.540 0.000 1.114 85 L CA -1.686 53.357 54.840 0.338 0.000 0.804 85 L CB 1.137 43.397 42.059 0.335 0.000 1.146 85 L HN 0.131 nan 8.230 nan 0.000 0.451 86 P HA -0.020 nan 4.420 nan 0.000 0.272 86 P C 0.075 177.370 177.300 -0.009 0.000 1.230 86 P CA -0.171 63.077 63.100 0.247 0.000 0.788 86 P CB 0.796 32.581 31.700 0.143 0.000 0.949 87 E N 1.028 120.929 120.200 -0.500 0.000 2.118 87 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 87 E C -0.361 175.850 176.600 -0.649 0.000 0.992 87 E CA 1.029 56.677 56.400 -1.253 0.000 0.804 87 E CB 0.013 29.033 29.700 -1.133 0.000 0.741 87 E HN 0.426 nan 8.360 nan 0.000 0.458 88 W N 0.381 121.532 121.300 -0.247 0.000 2.573 88 W HA 0.418 5.078 4.660 -0.000 0.000 0.326 88 W C -0.568 175.905 176.519 -0.078 0.000 1.049 88 W CA -0.839 56.421 57.345 -0.141 0.000 1.220 88 W CB 1.644 30.993 29.460 -0.184 0.000 1.373 88 W HN -0.159 nan 8.180 nan 0.000 0.507 89 V N 0.131 120.160 119.914 0.192 0.000 3.160 89 V HA 0.686 4.805 4.120 -0.000 0.000 0.310 89 V C -0.617 175.522 176.094 0.075 0.000 1.181 89 V CA -1.810 60.545 62.300 0.093 0.000 1.047 89 V CB 2.073 33.915 31.823 0.032 0.000 1.068 89 V HN 0.586 nan 8.190 nan 0.000 0.441 90 R N 0.204 120.701 120.500 -0.004 0.000 2.787 90 R HA 0.875 5.215 4.340 -0.000 0.000 0.271 90 R C -1.048 175.125 176.300 -0.211 0.000 0.993 90 R CA -0.560 55.507 56.100 -0.055 0.000 0.993 90 R CB 2.219 32.483 30.300 -0.061 0.000 1.155 90 R HN 1.019 nan 8.270 nan 0.000 0.486 91 V N -1.576 118.185 119.914 -0.254 0.000 2.769 91 V HA 1.004 5.124 4.120 -0.000 0.000 0.312 91 V C -0.167 175.703 176.094 -0.374 0.000 1.061 91 V CA -0.434 61.574 62.300 -0.485 0.000 0.931 91 V CB 1.718 33.239 31.823 -0.503 0.000 1.010 91 V HN 0.921 nan 8.190 nan 0.000 0.433 92 G N 2.294 110.541 108.800 -0.921 0.000 2.550 92 G HA2 0.616 4.576 3.960 -0.000 0.000 0.293 92 G HA3 0.616 4.576 3.960 -0.000 0.000 0.293 92 G C -1.949 172.416 174.900 -0.891 0.000 1.402 92 G CA -1.021 43.643 45.100 -0.726 0.000 0.784 92 G HN 0.893 nan 8.290 nan 0.000 0.482 93 L N 0.529 121.378 121.223 -0.622 0.000 2.346 93 L HA 0.781 5.121 4.340 -0.000 0.000 0.274 93 L C 0.049 176.851 176.870 -0.113 0.000 1.007 93 L CA -0.868 53.652 54.840 -0.534 0.000 0.818 93 L CB 2.105 43.597 42.059 -0.945 0.000 1.284 93 L HN 0.537 nan 8.230 nan 0.000 0.424 94 S N 1.267 116.906 115.700 -0.102 0.000 2.548 94 S HA 0.935 5.405 4.470 -0.000 0.000 0.286 94 S C -1.151 173.353 174.600 -0.161 0.000 1.098 94 S CA -0.268 57.850 58.200 -0.137 0.000 0.930 94 S CB 1.959 65.000 63.200 -0.265 0.000 1.070 94 S HN 0.768 nan 8.310 nan 0.000 0.480 95 A N 1.870 124.609 122.820 -0.134 0.000 2.609 95 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 95 A C -0.771 176.772 177.584 -0.068 0.000 1.096 95 A CA -0.461 51.521 52.037 -0.091 0.000 0.684 95 A CB 1.429 20.384 19.000 -0.076 0.000 1.282 95 A HN 1.541 nan 8.150 nan 0.000 0.412 96 S N -0.667 115.014 115.700 -0.032 0.000 2.607 96 S HA 0.906 5.376 4.470 -0.000 0.000 0.273 96 S C -0.396 174.207 174.600 0.005 0.000 1.148 96 S CA 0.132 58.319 58.200 -0.022 0.000 0.833 96 S CB 1.472 64.656 63.200 -0.025 0.000 1.130 96 S HN 2.043 nan 8.310 nan 0.000 0.470 97 T N -1.723 112.830 114.554 -0.001 0.000 2.864 97 T HA 0.951 5.301 4.350 -0.000 0.000 0.289 97 T C 0.395 175.089 174.700 -0.010 0.000 1.082 97 T CA -0.274 61.832 62.100 0.009 0.000 1.009 97 T CB 1.238 70.114 68.868 0.014 0.000 1.234 97 T HN 1.352 nan 8.240 nan 0.000 0.526 98 G N -0.303 108.487 108.800 -0.018 0.000 3.265 98 G HA2 0.467 4.427 3.960 -0.000 0.000 0.171 98 G HA3 0.467 4.427 3.960 -0.000 0.000 0.171 98 G C -0.080 174.784 174.900 -0.061 0.000 1.110 98 G CA -0.652 44.422 45.100 -0.043 0.000 0.855 98 G HN 0.568 nan 8.290 nan 0.000 0.658 99 L N 0.066 121.235 121.223 -0.091 0.000 2.109 99 L HA 0.283 4.622 4.340 -0.000 0.000 0.207 99 L C 0.738 177.451 176.870 -0.262 0.000 1.086 99 L CA 0.606 55.340 54.840 -0.177 0.000 0.760 99 L CB -1.234 40.706 42.059 -0.200 0.000 0.910 99 L HN 0.328 nan 8.230 nan 0.000 0.437 100 Y N 0.075 120.271 120.300 -0.174 0.000 2.453 100 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 100 Y C 0.699 176.561 175.900 -0.063 0.000 1.186 100 Y CA -0.979 57.059 58.100 -0.103 0.000 1.200 100 Y CB 0.972 39.377 38.460 -0.092 0.000 1.247 100 Y HN -0.065 nan 8.280 nan 0.000 0.482 101 K N 0.419 120.919 120.400 0.168 0.000 2.495 101 K HA 0.719 5.039 4.320 -0.000 0.000 0.268 101 K C -1.806 174.858 176.600 0.106 0.000 1.008 101 K CA -0.959 55.386 56.287 0.095 0.000 0.882 101 K CB 3.196 35.723 32.500 0.045 0.000 1.443 101 K HN 0.825 nan 8.250 nan 0.000 0.447 102 E N -0.274 119.976 120.200 0.082 0.000 2.401 102 E HA 0.154 4.503 4.350 -0.000 0.000 0.280 102 E C -1.203 175.440 176.600 0.072 0.000 1.039 102 E CA -1.006 55.444 56.400 0.084 0.000 0.814 102 E CB 1.305 31.067 29.700 0.105 0.000 1.275 102 E HN 0.705 nan 8.360 nan 0.000 0.448 103 T N -0.174 114.426 114.554 0.076 0.000 2.930 103 T HA 0.238 4.588 4.350 -0.000 0.000 0.306 103 T C -0.120 174.640 174.700 0.101 0.000 1.045 103 T CA -0.323 61.822 62.100 0.075 0.000 1.134 103 T CB -0.087 68.827 68.868 0.077 0.000 0.961 103 T HN 0.526 nan 8.240 nan 0.000 0.545 104 N N 1.648 120.392 118.700 0.074 0.000 2.886 104 N HA 0.248 4.988 4.740 -0.000 0.000 0.285 104 N C -1.054 174.493 175.510 0.061 0.000 1.706 104 N CA -0.530 52.568 53.050 0.081 0.000 0.904 104 N CB 0.982 39.484 38.487 0.025 0.000 1.224 104 N HN 0.597 nan 8.380 nan 0.000 0.488 105 T N 1.596 116.222 114.554 0.120 0.000 2.743 105 T HA 0.298 4.648 4.350 -0.000 0.000 0.293 105 T C 0.252 175.046 174.700 0.155 0.000 0.945 105 T CA -0.239 61.918 62.100 0.095 0.000 1.030 105 T CB 0.824 69.755 68.868 0.104 0.000 0.912 105 T HN 0.121 nan 8.240 nan 0.000 0.483 106 I N 4.778 125.385 120.570 0.063 0.000 2.321 106 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 106 I C 0.560 176.815 176.117 0.231 0.000 0.998 106 I CA -0.539 60.847 61.300 0.142 0.000 1.227 106 I CB 1.304 39.267 38.000 -0.061 0.000 1.368 106 I HN 0.547 nan 8.210 nan 0.000 0.466 107 L N 4.619 126.056 121.223 0.357 0.000 2.463 107 L HA 0.109 4.449 4.340 -0.000 0.000 0.219 107 L C 0.796 177.991 176.870 0.542 0.000 1.088 107 L CA 0.669 55.745 54.840 0.394 0.000 0.849 107 L CB -0.137 42.067 42.059 0.241 0.000 1.012 107 L HN 0.818 nan 8.230 nan 0.000 0.468 108 S N -2.909 113.156 115.700 0.608 0.000 2.567 108 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 108 S C -2.117 172.942 174.600 0.765 0.000 1.152 108 S CA -0.794 57.750 58.200 0.573 0.000 0.835 108 S CB 1.544 64.941 63.200 0.327 0.000 1.115 108 S HN 0.073 nan 8.310 nan 0.000 0.459 109 W N 2.230 123.843 121.300 0.521 0.000 3.615 109 W HA 0.671 5.331 4.660 -0.000 0.000 0.319 109 W C -1.355 175.412 176.519 0.414 0.000 1.172 109 W CA -0.093 57.591 57.345 0.566 0.000 1.240 109 W CB 1.476 31.398 29.460 0.770 0.000 1.313 109 W HN 1.391 nan 8.180 nan 0.000 0.487 110 S N 4.533 120.376 115.700 0.238 0.000 2.595 110 S HA 0.913 5.383 4.470 -0.000 0.000 0.281 110 S C -1.638 172.735 174.600 -0.378 0.000 1.117 110 S CA -0.634 57.417 58.200 -0.249 0.000 0.873 110 S CB 2.828 65.980 63.200 -0.080 0.000 1.108 110 S HN 0.790 nan 8.310 nan 0.000 0.477 111 F N 0.300 119.610 119.950 -1.067 0.000 2.650 111 F HA 0.643 5.170 4.527 -0.000 0.000 0.310 111 F C -1.564 173.814 175.800 -0.704 0.000 1.112 111 F CA 0.021 57.478 58.000 -0.906 0.000 0.986 111 F CB 1.874 40.039 39.000 -1.392 0.000 1.285 111 F HN 0.768 nan 8.300 nan 0.000 0.440 112 T N 3.708 117.560 114.554 -1.169 0.000 2.928 112 T HA 0.504 4.854 4.350 -0.000 0.000 0.296 112 T C -1.401 172.737 174.700 -0.938 0.000 1.000 112 T CA -0.667 60.985 62.100 -0.748 0.000 0.989 112 T CB 1.639 70.333 68.868 -0.289 0.000 1.005 112 T HN 0.587 nan 8.240 nan 0.000 0.442 113 S N 2.683 118.043 115.700 -0.566 0.000 2.482 113 S HA 0.701 5.171 4.470 -0.000 0.000 0.303 113 S C -1.063 173.498 174.600 -0.065 0.000 1.091 113 S CA -0.824 57.258 58.200 -0.196 0.000 1.057 113 S CB 0.430 63.682 63.200 0.087 0.000 1.031 113 S HN 0.559 nan 8.310 nan 0.000 0.485 114 K N 2.683 123.073 120.400 -0.018 0.000 2.426 114 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 114 K C -1.807 174.790 176.600 -0.006 0.000 0.941 114 K CA -1.006 55.270 56.287 -0.018 0.000 0.808 114 K CB 1.749 34.223 32.500 -0.043 0.000 1.265 114 K HN 0.324 nan 8.250 nan 0.000 0.432 115 L N 2.608 123.815 121.223 -0.027 0.000 2.427 115 L HA 0.307 4.647 4.340 -0.000 0.000 0.264 115 L C -0.928 175.920 176.870 -0.037 0.000 0.989 115 L CA -0.344 54.465 54.840 -0.052 0.000 0.865 115 L CB 1.225 43.207 42.059 -0.129 0.000 1.209 115 L HN 0.468 nan 8.230 nan 0.000 0.430 116 K N 1.934 122.314 120.400 -0.032 0.000 2.253 116 K HA 0.499 4.819 4.320 -0.000 0.000 0.277 116 K C 0.335 176.917 176.600 -0.029 0.000 1.053 116 K CA -0.304 55.965 56.287 -0.030 0.000 0.892 116 K CB 1.532 34.008 32.500 -0.040 0.000 1.102 116 K HN 0.601 nan 8.250 nan 0.000 0.469 117 S N 1.532 117.220 115.700 -0.021 0.000 2.686 117 S HA 0.074 4.544 4.470 -0.000 0.000 0.270 117 S C 1.061 175.647 174.600 -0.024 0.000 1.194 117 S CA -0.633 57.558 58.200 -0.014 0.000 0.990 117 S CB 0.614 63.815 63.200 0.001 0.000 1.029 117 S HN 0.738 nan 8.310 nan 0.000 0.560 118 N N 0.407 119.098 118.700 -0.016 0.000 2.409 118 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 118 N C 0.943 176.439 175.510 -0.024 0.000 1.032 118 N CA 0.621 53.658 53.050 -0.022 0.000 0.898 118 N CB -0.405 38.076 38.487 -0.011 0.000 0.971 118 N HN 0.449 nan 8.380 nan 0.000 0.441 119 S N 0.489 116.183 115.700 -0.010 0.000 2.805 119 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 119 S C -0.289 174.308 174.600 -0.005 0.000 0.968 119 S CA 0.298 58.498 58.200 0.001 0.000 0.976 119 S CB -0.615 62.597 63.200 0.019 0.000 0.787 119 S HN 0.448 nan 8.310 nan 0.000 0.533 120 T N 2.963 117.485 114.554 -0.053 0.000 0.915 120 T HA -0.179 4.171 4.350 -0.000 0.000 0.734 120 T C -0.089 174.586 174.700 -0.041 0.000 0.985 120 T CA 0.336 62.355 62.100 -0.135 0.000 3.878 120 T CB -1.325 67.493 68.868 -0.083 0.000 2.195 120 T HN 0.675 nan 8.240 nan 0.000 0.387 121 H N -0.137 118.930 119.070 -0.006 0.000 2.921 121 H HA -0.146 4.410 4.556 -0.000 0.000 0.281 121 H C 0.799 176.126 175.328 -0.001 0.000 1.165 121 H CA 1.328 57.372 56.048 -0.006 0.000 1.151 121 H CB -1.054 28.704 29.762 -0.006 0.000 1.311 121 H HN 0.840 nan 8.280 nan 0.000 0.361 122 E N 0.913 121.152 120.200 0.065 0.000 2.394 122 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 122 E C 0.261 176.881 176.600 0.033 0.000 1.044 122 E CA -0.068 56.363 56.400 0.050 0.000 0.939 122 E CB 0.313 30.037 29.700 0.040 0.000 1.089 122 E HN 0.259 nan 8.360 nan 0.000 0.456 123 T N 2.841 117.412 114.554 0.028 0.000 2.777 123 T HA -0.067 4.283 4.350 -0.000 0.000 0.273 123 T C 0.275 174.993 174.700 0.030 0.000 1.016 123 T CA 0.544 62.654 62.100 0.018 0.000 1.156 123 T CB -0.003 68.875 68.868 0.017 0.000 1.019 123 T HN 0.074 nan 8.240 nan 0.000 0.503 124 N N 1.326 120.041 118.700 0.024 0.000 2.417 124 N HA 0.748 5.488 4.740 -0.000 0.000 0.300 124 N C -0.639 174.891 175.510 0.034 0.000 1.102 124 N CA -0.653 52.423 53.050 0.045 0.000 0.886 124 N CB 1.816 40.340 38.487 0.062 0.000 1.203 124 N HN 0.832 nan 8.380 nan 0.000 0.496 125 A N 0.690 123.542 122.820 0.054 0.000 2.574 125 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 125 A C -1.884 175.748 177.584 0.081 0.000 1.062 125 A CA -0.513 51.548 52.037 0.040 0.000 0.686 125 A CB 1.126 20.130 19.000 0.007 0.000 1.285 125 A HN 0.514 nan 8.150 nan 0.000 0.403 126 L N 1.446 122.718 121.223 0.080 0.000 2.410 126 L HA 0.836 5.176 4.340 -0.000 0.000 0.270 126 L C -1.056 175.838 176.870 0.040 0.000 0.983 126 L CA -0.129 54.785 54.840 0.123 0.000 0.822 126 L CB 1.913 44.118 42.059 0.244 0.000 1.285 126 L HN 0.924 nan 8.230 nan 0.000 0.409 127 H N 4.161 123.168 119.070 -0.105 0.000 2.759 127 H HA 0.700 5.256 4.556 -0.000 0.000 0.354 127 H C -1.692 173.495 175.328 -0.235 0.000 1.074 127 H CA -0.638 55.256 56.048 -0.256 0.000 1.226 127 H CB 1.268 30.895 29.762 -0.224 0.000 1.648 127 H HN 0.505 nan 8.280 nan 0.000 0.529 128 F N 3.109 122.461 119.950 -0.997 0.000 2.577 128 F HA 0.612 5.138 4.527 -0.000 0.000 0.318 128 F C -1.274 173.768 175.800 -1.262 0.000 1.065 128 F CA -1.376 55.944 58.000 -1.133 0.000 0.929 128 F CB 1.724 39.941 39.000 -1.306 0.000 1.237 128 F HN 0.536 nan 8.300 nan 0.000 0.468 129 M N 3.511 122.645 119.600 -0.776 0.000 2.326 129 M HA 0.593 5.073 4.480 -0.000 0.000 0.292 129 M C -2.457 173.510 176.300 -0.555 0.000 1.081 129 M CA -0.437 54.549 55.300 -0.523 0.000 0.919 129 M CB 1.754 34.216 32.600 -0.229 0.000 1.634 129 M HN 0.681 nan 8.290 nan 0.000 0.451 130 F N 4.039 123.965 119.950 -0.040 0.000 2.403 130 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 130 F C 0.704 176.368 175.800 -0.226 0.000 1.119 130 F CA -0.644 57.208 58.000 -0.248 0.000 1.007 130 F CB 0.946 39.615 39.000 -0.553 0.000 1.194 130 F HN 0.613 nan 8.300 nan 0.000 0.443 131 N N 1.397 120.082 118.700 -0.026 0.000 2.294 131 N HA 0.031 4.771 4.740 -0.000 0.000 0.186 131 N C -0.175 175.327 175.510 -0.015 0.000 1.107 131 N CA 0.334 53.396 53.050 0.020 0.000 0.884 131 N CB 0.743 39.257 38.487 0.046 0.000 1.030 131 N HN 0.619 nan 8.380 nan 0.000 0.482 132 Q N -0.376 119.360 119.800 -0.107 0.000 2.359 132 Q HA 0.405 4.745 4.340 -0.000 0.000 0.274 132 Q C -1.714 174.153 176.000 -0.221 0.000 1.074 132 Q CA -0.510 55.257 55.803 -0.060 0.000 0.810 132 Q CB 1.672 30.429 28.738 0.031 0.000 1.342 132 Q HN -0.120 nan 8.270 nan 0.000 0.427 133 F N 1.219 121.236 119.950 0.112 0.000 2.467 133 F HA 0.412 4.939 4.527 -0.000 0.000 0.336 133 F C 0.331 176.154 175.800 0.038 0.000 1.123 133 F CA -0.512 57.516 58.000 0.046 0.000 0.964 133 F CB 2.028 41.032 39.000 0.008 0.000 1.136 133 F HN 0.442 nan 8.300 nan 0.000 0.447 134 S N 1.939 117.744 115.700 0.175 0.000 2.672 134 S HA 0.358 4.828 4.470 -0.000 0.000 0.276 134 S C 1.068 175.725 174.600 0.094 0.000 1.207 134 S CA -0.973 57.294 58.200 0.111 0.000 1.002 134 S CB 1.689 64.933 63.200 0.074 0.000 0.998 134 S HN 0.713 nan 8.310 nan 0.000 0.542 135 K N 0.149 120.587 120.400 0.064 0.000 2.144 135 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 135 K C -0.056 176.559 176.600 0.025 0.000 1.047 135 K CA 2.119 58.429 56.287 0.039 0.000 0.927 135 K CB -0.219 32.299 32.500 0.029 0.000 0.716 135 K HN 0.797 nan 8.250 nan 0.000 0.454 136 D N -0.067 120.348 120.400 0.024 0.000 2.389 136 D HA 0.052 4.692 4.640 -0.000 0.000 0.256 136 D C -1.550 174.756 176.300 0.010 0.000 1.239 136 D CA -0.416 53.589 54.000 0.008 0.000 0.925 136 D CB 1.013 41.813 40.800 -0.000 0.000 1.145 136 D HN -0.196 nan 8.370 nan 0.000 0.542 137 Q N 3.170 122.975 119.800 0.009 0.000 2.571 137 Q HA 0.296 4.636 4.340 -0.000 0.000 0.243 137 Q C 0.082 176.065 176.000 -0.027 0.000 1.055 137 Q CA -0.314 55.498 55.803 0.015 0.000 0.815 137 Q CB 0.847 29.610 28.738 0.041 0.000 1.151 137 Q HN 0.358 nan 8.270 nan 0.000 0.519 138 K N 1.193 121.557 120.400 -0.059 0.000 2.432 138 K HA -0.038 4.282 4.320 -0.000 0.000 0.196 138 K C 0.049 176.486 176.600 -0.271 0.000 1.038 138 K CA 0.958 57.155 56.287 -0.150 0.000 0.986 138 K CB 0.537 32.938 32.500 -0.165 0.000 0.782 138 K HN 0.576 nan 8.250 nan 0.000 0.485 139 D N 0.287 120.590 120.400 -0.161 0.000 2.328 139 D HA -0.005 4.635 4.640 -0.000 0.000 0.226 139 D C 0.236 176.447 176.300 -0.148 0.000 1.066 139 D CA 0.135 54.004 54.000 -0.218 0.000 0.861 139 D CB 0.004 40.792 40.800 -0.020 0.000 0.912 139 D HN 0.039 nan 8.370 nan 0.000 0.521 140 L N 0.734 121.927 121.223 -0.051 0.000 2.341 140 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 140 L C -0.208 176.688 176.870 0.044 0.000 1.005 140 L CA -1.020 53.818 54.840 -0.003 0.000 0.818 140 L CB 2.442 44.481 42.059 -0.033 0.000 1.259 140 L HN -0.191 nan 8.230 nan 0.000 0.418 141 I N 4.735 125.337 120.570 0.052 0.000 2.301 141 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 141 I C -0.129 175.994 176.117 0.009 0.000 1.046 141 I CA -0.255 61.066 61.300 0.034 0.000 1.282 141 I CB 0.607 38.601 38.000 -0.010 0.000 1.409 141 I HN 0.318 nan 8.210 nan 0.000 0.484 142 L N 7.450 128.669 121.223 -0.006 0.000 2.313 142 L HA 0.332 4.672 4.340 -0.000 0.000 0.282 142 L C 0.012 176.864 176.870 -0.030 0.000 1.092 142 L CA -0.249 54.574 54.840 -0.029 0.000 0.831 142 L CB 0.387 42.423 42.059 -0.038 0.000 1.159 142 L HN 0.599 nan 8.230 nan 0.000 0.442 143 Q N 1.900 121.678 119.800 -0.038 0.000 2.342 143 Q HA 0.552 4.891 4.340 -0.000 0.000 0.267 143 Q C 0.637 176.604 176.000 -0.055 0.000 1.038 143 Q CA -0.060 55.717 55.803 -0.044 0.000 0.832 143 Q CB 2.483 31.195 28.738 -0.043 0.000 1.323 143 Q HN 0.837 nan 8.270 nan 0.000 0.448 144 G N 2.631 111.400 108.800 -0.052 0.000 2.565 144 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.295 144 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.295 144 G C 0.109 174.979 174.900 -0.050 0.000 1.165 144 G CA 0.428 45.495 45.100 -0.053 0.000 0.977 144 G HN 0.727 nan 8.290 nan 0.000 0.546 145 D N 2.259 122.627 120.400 -0.053 0.000 2.340 145 D HA 0.445 5.085 4.640 -0.000 0.000 0.220 145 D C 1.403 177.669 176.300 -0.056 0.000 1.039 145 D CA 0.937 54.908 54.000 -0.049 0.000 0.866 145 D CB -0.194 40.580 40.800 -0.044 0.000 0.913 145 D HN 0.840 nan 8.370 nan 0.000 0.523 146 A N 0.958 123.737 122.820 -0.068 0.000 2.488 146 A HA 0.439 4.758 4.320 -0.000 0.000 0.249 146 A C 0.709 178.247 177.584 -0.076 0.000 1.083 146 A CA -0.005 51.980 52.037 -0.087 0.000 0.768 146 A CB 0.098 19.035 19.000 -0.105 0.000 1.017 146 A HN 0.139 nan 8.150 nan 0.000 0.496 147 T N -0.379 114.124 114.554 -0.084 0.000 2.906 147 T HA 0.760 5.110 4.350 -0.000 0.000 0.295 147 T C -0.156 174.489 174.700 -0.092 0.000 1.061 147 T CA -0.107 61.952 62.100 -0.068 0.000 1.000 147 T CB 1.504 70.346 68.868 -0.042 0.000 1.103 147 T HN 1.081 nan 8.240 nan 0.000 0.486 148 T N -2.075 112.444 114.554 -0.057 0.000 2.950 148 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 148 T C 1.129 175.845 174.700 0.027 0.000 1.035 148 T CA 0.017 62.102 62.100 -0.025 0.000 1.028 148 T CB 1.190 70.075 68.868 0.030 0.000 1.109 148 T HN 1.943 nan 8.240 nan 0.000 0.514 149 G N 0.852 109.697 108.800 0.076 0.000 2.339 149 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 149 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 149 G C 0.410 175.351 174.900 0.069 0.000 1.015 149 G CA 0.240 45.387 45.100 0.079 0.000 0.635 149 G HN 1.677 nan 8.290 nan 0.000 0.499 150 T N -0.335 114.249 114.554 0.050 0.000 2.752 150 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 150 T C 0.545 175.283 174.700 0.064 0.000 0.923 150 T CA 0.845 62.973 62.100 0.047 0.000 1.112 150 T CB 0.931 69.817 68.868 0.030 0.000 0.884 150 T HN 0.625 nan 8.240 nan 0.000 0.525 151 D N 2.640 123.081 120.400 0.069 0.000 3.076 151 D HA -0.199 4.440 4.640 -0.000 0.000 0.218 151 D C 1.043 177.411 176.300 0.114 0.000 1.156 151 D CA 1.468 55.517 54.000 0.081 0.000 0.921 151 D CB -1.505 39.341 40.800 0.077 0.000 1.113 151 D HN 1.527 nan 8.370 nan 0.000 0.418 152 G N -0.124 108.754 108.800 0.131 0.000 2.176 152 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 152 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 152 G C 0.052 175.137 174.900 0.308 0.000 1.024 152 G CA 0.500 45.709 45.100 0.182 0.000 0.755 152 G HN 0.408 nan 8.290 nan 0.000 0.507 153 N N -0.934 117.920 118.700 0.257 0.000 2.381 153 N HA 0.704 5.444 4.740 -0.000 0.000 0.294 153 N C -0.691 174.804 175.510 -0.025 0.000 1.216 153 N CA -0.806 52.387 53.050 0.237 0.000 0.803 153 N CB 1.741 40.306 38.487 0.130 0.000 1.372 153 N HN 0.334 nan 8.380 nan 0.000 0.500 154 L N 1.021 122.005 121.223 -0.398 0.000 2.276 154 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 154 L C -0.516 176.189 176.870 -0.274 0.000 1.024 154 L CA -0.227 54.263 54.840 -0.583 0.000 0.826 154 L CB 0.546 41.830 42.059 -1.291 0.000 1.211 154 L HN 0.291 nan 8.230 nan 0.000 0.422 155 E N 6.122 126.222 120.200 -0.166 0.000 2.001 155 E HA 0.150 4.500 4.350 -0.000 0.000 0.279 155 E C 0.924 177.454 176.600 -0.116 0.000 1.045 155 E CA -0.089 56.253 56.400 -0.097 0.000 0.833 155 E CB 1.341 31.010 29.700 -0.052 0.000 1.077 155 E HN 0.789 nan 8.360 nan 0.000 0.397 156 L N 1.517 122.666 121.223 -0.123 0.000 2.131 156 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 156 L C 1.319 178.139 176.870 -0.084 0.000 1.092 156 L CA 1.222 55.987 54.840 -0.124 0.000 0.759 156 L CB -0.283 41.690 42.059 -0.143 0.000 0.903 156 L HN 0.400 nan 8.230 nan 0.000 0.435 157 T N -3.451 111.070 114.554 -0.055 0.000 2.926 157 T HA 0.419 4.769 4.350 -0.000 0.000 0.289 157 T C 0.024 174.708 174.700 -0.027 0.000 1.054 157 T CA -1.077 61.000 62.100 -0.038 0.000 1.015 157 T CB 1.792 70.647 68.868 -0.023 0.000 1.167 157 T HN -0.130 nan 8.240 nan 0.000 0.526 158 R N 0.805 121.291 120.500 -0.023 0.000 2.522 158 R HA 0.430 4.770 4.340 -0.000 0.000 0.284 158 R C -0.801 175.495 176.300 -0.007 0.000 1.032 158 R CA -0.119 55.971 56.100 -0.017 0.000 1.049 158 R CB 0.376 30.666 30.300 -0.017 0.000 0.956 158 R HN 0.535 nan 8.270 nan 0.000 0.422 159 V N 2.464 122.375 119.914 -0.005 0.000 2.656 159 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 159 V C 0.551 176.646 176.094 0.002 0.000 1.051 159 V CA -0.840 61.463 62.300 0.004 0.000 0.893 159 V CB 2.001 33.829 31.823 0.010 0.000 0.999 159 V HN 0.949 nan 8.190 nan 0.000 0.426 160 S N 3.190 118.892 115.700 0.003 0.000 2.596 160 S HA 0.091 4.561 4.470 -0.000 0.000 0.260 160 S C 1.362 175.966 174.600 0.006 0.000 1.336 160 S CA 0.271 58.472 58.200 0.003 0.000 0.993 160 S CB 0.952 64.154 63.200 0.003 0.000 0.923 160 S HN 0.814 nan 8.310 nan 0.000 0.567 161 S N 1.653 117.356 115.700 0.005 0.000 2.400 161 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 161 S C 1.454 176.061 174.600 0.011 0.000 1.025 161 S CA 1.471 59.675 58.200 0.008 0.000 0.993 161 S CB -1.106 62.098 63.200 0.007 0.000 0.808 161 S HN 0.996 nan 8.310 nan 0.000 0.478 162 N N 1.020 119.726 118.700 0.011 0.000 2.515 162 N HA 0.260 5.000 4.740 -0.000 0.000 0.191 162 N C 0.983 176.502 175.510 0.016 0.000 1.182 162 N CA 0.673 53.731 53.050 0.013 0.000 0.879 162 N CB -0.284 38.209 38.487 0.010 0.000 0.984 162 N HN 0.403 nan 8.380 nan 0.000 0.453 163 G N -1.175 107.635 108.800 0.017 0.000 2.157 163 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 163 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 163 G C -0.063 174.851 174.900 0.022 0.000 0.982 163 G CA 0.187 45.301 45.100 0.022 0.000 0.650 163 G HN 0.689 nan 8.290 nan 0.000 0.527 164 S N 2.223 117.933 115.700 0.017 0.000 2.452 164 S HA 0.674 5.143 4.470 -0.000 0.000 0.284 164 S C -1.835 172.774 174.600 0.015 0.000 1.171 164 S CA -0.999 57.211 58.200 0.016 0.000 1.064 164 S CB 1.732 64.939 63.200 0.012 0.000 0.967 164 S HN 0.276 nan 8.310 nan 0.000 0.484 165 P HA 0.239 nan 4.420 nan 0.000 0.278 165 P C -1.080 176.225 177.300 0.010 0.000 1.238 165 P CA -0.472 62.640 63.100 0.019 0.000 0.794 165 P CB 0.644 32.363 31.700 0.033 0.000 0.955 166 Q N 0.729 120.530 119.800 0.003 0.000 2.266 166 Q HA 0.532 4.872 4.340 -0.000 0.000 0.261 166 Q C 0.721 176.716 176.000 -0.008 0.000 0.985 166 Q CA -0.544 55.255 55.803 -0.006 0.000 0.873 166 Q CB 1.394 30.125 28.738 -0.012 0.000 1.306 166 Q HN 0.556 nan 8.270 nan 0.000 0.447 167 G N -0.022 108.767 108.800 -0.018 0.000 2.616 167 G HA2 0.298 4.257 3.960 -0.000 0.000 0.268 167 G HA3 0.298 4.257 3.960 -0.000 0.000 0.268 167 G C -0.222 174.661 174.900 -0.027 0.000 1.213 167 G CA -0.337 44.748 45.100 -0.025 0.000 0.926 167 G HN 0.650 nan 8.290 nan 0.000 0.523 168 S N -1.651 114.031 115.700 -0.030 0.000 3.549 168 S HA -0.180 4.290 4.470 -0.000 0.000 0.366 168 S C 0.509 175.092 174.600 -0.028 0.000 1.012 168 S CA 0.996 59.177 58.200 -0.030 0.000 1.141 168 S CB -1.413 61.767 63.200 -0.033 0.000 0.910 168 S HN 0.995 nan 8.310 nan 0.000 0.471 169 S N 0.300 115.984 115.700 -0.026 0.000 2.549 169 S HA 0.785 5.255 4.470 -0.000 0.000 0.297 169 S C -0.164 174.414 174.600 -0.036 0.000 1.115 169 S CA -0.256 57.926 58.200 -0.030 0.000 1.059 169 S CB 1.215 64.400 63.200 -0.024 0.000 1.046 169 S HN 0.744 nan 8.310 nan 0.000 0.506 170 V N 1.112 120.998 119.914 -0.047 0.000 2.841 170 V HA 1.028 5.148 4.120 -0.000 0.000 0.310 170 V C 0.181 176.232 176.094 -0.071 0.000 1.090 170 V CA -0.572 61.690 62.300 -0.063 0.000 0.930 170 V CB 1.208 32.985 31.823 -0.077 0.000 1.014 170 V HN 1.088 nan 8.190 nan 0.000 0.425 171 G N 2.369 111.117 108.800 -0.087 0.000 2.673 171 G HA2 0.794 4.754 3.960 -0.000 0.000 0.292 171 G HA3 0.794 4.754 3.960 -0.000 0.000 0.292 171 G C -1.585 173.250 174.900 -0.108 0.000 1.450 171 G CA -1.036 44.009 45.100 -0.091 0.000 0.837 171 G HN 0.801 nan 8.290 nan 0.000 0.505 172 R N -0.936 119.509 120.500 -0.091 0.000 2.799 172 R HA 0.839 5.179 4.340 -0.000 0.000 0.270 172 R C -1.040 175.226 176.300 -0.056 0.000 1.010 172 R CA -0.855 55.206 56.100 -0.065 0.000 0.916 172 R CB 2.558 32.852 30.300 -0.011 0.000 1.228 172 R HN 0.946 nan 8.270 nan 0.000 0.469 173 A N 1.724 124.511 122.820 -0.055 0.000 2.408 173 A HA 0.660 4.980 4.320 -0.000 0.000 0.295 173 A C -1.598 176.012 177.584 0.043 0.000 1.040 173 A CA -0.568 51.448 52.037 -0.035 0.000 0.707 173 A CB 0.913 19.847 19.000 -0.110 0.000 1.235 173 A HN 0.391 nan 8.150 nan 0.000 0.418 174 L N 2.191 123.474 121.223 0.100 0.000 2.346 174 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 174 L C -0.191 176.775 176.870 0.160 0.000 1.006 174 L CA -0.393 54.519 54.840 0.120 0.000 0.817 174 L CB 1.454 43.524 42.059 0.017 0.000 1.272 174 L HN 0.703 nan 8.230 nan 0.000 0.421 175 F N 1.577 121.548 119.950 0.034 0.000 2.607 175 F HA -0.051 4.476 4.527 -0.000 0.000 0.374 175 F C 1.078 176.839 175.800 -0.064 0.000 1.104 175 F CA 0.275 58.156 58.000 -0.199 0.000 1.296 175 F CB 0.391 39.016 39.000 -0.624 0.000 1.085 175 F HN 0.500 nan 8.300 nan 0.000 0.584 176 Y N 4.624 124.330 120.300 -0.990 0.000 2.114 176 Y HA 0.038 4.588 4.550 -0.000 0.000 0.284 176 Y C 1.405 177.023 175.900 -0.470 0.000 1.143 176 Y CA 1.409 59.132 58.100 -0.628 0.000 1.135 176 Y CB -0.591 37.504 38.460 -0.608 0.000 0.980 176 Y HN 0.603 nan 8.280 nan 0.000 0.499 177 A N 1.788 124.337 122.820 -0.451 0.000 2.520 177 A HA 0.219 4.539 4.320 -0.000 0.000 0.245 177 A C -2.396 175.248 177.584 0.100 0.000 1.072 177 A CA -1.209 50.815 52.037 -0.021 0.000 0.761 177 A CB -0.738 18.424 19.000 0.271 0.000 1.004 177 A HN 0.237 nan 8.150 nan 0.000 0.499 178 P HA 0.193 nan 4.420 nan 0.000 0.265 178 P C -0.702 176.867 177.300 0.449 0.000 1.187 178 P CA 0.093 63.315 63.100 0.204 0.000 0.766 178 P CB 0.504 32.255 31.700 0.085 0.000 0.820 179 V N 3.046 123.214 119.914 0.425 0.000 2.459 179 V HA 0.185 4.305 4.120 -0.000 0.000 0.295 179 V C 0.208 176.378 176.094 0.126 0.000 1.029 179 V CA -0.504 62.010 62.300 0.356 0.000 0.874 179 V CB 1.134 33.128 31.823 0.286 0.000 0.985 179 V HN 0.568 nan 8.190 nan 0.000 0.438 180 H N 3.612 122.421 119.070 -0.435 0.000 3.067 180 H HA 0.245 4.801 4.556 -0.000 0.000 0.265 180 H C 0.728 175.802 175.328 -0.424 0.000 1.234 180 H CA -0.359 55.050 56.048 -1.065 0.000 1.452 180 H CB 0.851 29.830 29.762 -1.304 0.000 1.527 180 H HN 0.665 nan 8.280 nan 0.000 0.486 181 I N 5.875 126.350 120.570 -0.158 0.000 3.228 181 I HA 0.036 4.206 4.170 -0.000 0.000 0.279 181 I C -0.130 176.097 176.117 0.184 0.000 1.221 181 I CA 0.181 61.529 61.300 0.079 0.000 1.458 181 I CB 0.214 38.296 38.000 0.137 0.000 1.105 181 I HN 0.528 nan 8.210 nan 0.000 0.445 182 W N -0.129 121.133 121.300 -0.064 0.000 3.075 182 W HA 0.664 5.324 4.660 -0.000 0.000 0.334 182 W C -1.216 175.162 176.519 -0.236 0.000 1.243 182 W CA -0.772 56.521 57.345 -0.085 0.000 1.170 182 W CB 0.764 30.242 29.460 0.029 0.000 1.452 182 W HN -0.181 nan 8.180 nan 0.000 0.572 183 E N 0.195 120.547 120.200 0.253 0.000 2.363 183 E HA 0.246 4.596 4.350 -0.000 0.000 0.281 183 E C -0.013 176.792 176.600 0.341 0.000 0.953 183 E CA -0.373 56.103 56.400 0.128 0.000 0.778 183 E CB 2.490 32.032 29.700 -0.264 0.000 1.220 183 E HN 0.355 nan 8.360 nan 0.000 0.431 184 S N 0.858 116.781 115.700 0.372 0.000 2.383 184 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 184 S C 1.558 176.235 174.600 0.128 0.000 1.030 184 S CA 1.607 59.957 58.200 0.250 0.000 1.002 184 S CB -0.151 63.187 63.200 0.230 0.000 0.829 184 S HN 0.589 nan 8.310 nan 0.000 0.467 185 S N 0.782 116.543 115.700 0.101 0.000 2.577 185 S HA 0.541 5.010 4.470 -0.000 0.000 0.219 185 S C 0.423 175.044 174.600 0.035 0.000 0.962 185 S CA -0.207 58.029 58.200 0.059 0.000 0.921 185 S CB -0.064 63.169 63.200 0.056 0.000 0.789 185 S HN 0.413 nan 8.310 nan 0.000 0.497 186 A N 1.128 123.971 122.820 0.038 0.000 2.354 186 A HA 0.612 4.932 4.320 -0.000 0.000 0.281 186 A C 1.141 178.731 177.584 0.009 0.000 1.174 186 A CA -0.588 51.456 52.037 0.012 0.000 0.828 186 A CB 0.468 19.470 19.000 0.005 0.000 1.099 186 A HN 0.258 nan 8.150 nan 0.000 0.516 187 V N 2.949 122.857 119.914 -0.009 0.000 2.453 187 V HA -0.072 4.048 4.120 -0.000 0.000 0.247 187 V C 0.598 176.674 176.094 -0.031 0.000 1.048 187 V CA 1.513 63.800 62.300 -0.022 0.000 1.049 187 V CB -0.321 31.483 31.823 -0.032 0.000 0.672 187 V HN 0.605 nan 8.190 nan 0.000 0.457 188 V N -0.169 119.727 119.914 -0.031 0.000 2.569 188 V HA 0.800 4.920 4.120 -0.000 0.000 0.301 188 V C -0.438 175.647 176.094 -0.016 0.000 1.044 188 V CA -0.487 61.788 62.300 -0.042 0.000 0.874 188 V CB 1.414 33.200 31.823 -0.062 0.000 1.002 188 V HN 0.215 nan 8.190 nan 0.000 0.424 189 A N 3.684 126.514 122.820 0.017 0.000 2.304 189 A HA 0.924 5.243 4.320 -0.000 0.000 0.314 189 A C -0.026 177.611 177.584 0.088 0.000 1.187 189 A CA -0.276 51.811 52.037 0.083 0.000 0.810 189 A CB 1.327 20.437 19.000 0.185 0.000 1.183 189 A HN 1.150 nan 8.150 nan 0.000 0.487 190 S N 1.274 117.018 115.700 0.075 0.000 2.599 190 S HA 0.941 5.411 4.470 -0.000 0.000 0.287 190 S C -0.704 173.976 174.600 0.134 0.000 1.105 190 S CA -0.667 57.535 58.200 0.003 0.000 0.899 190 S CB 1.501 64.638 63.200 -0.105 0.000 1.100 190 S HN 1.631 nan 8.310 nan 0.000 0.482 191 F N -1.098 118.905 119.950 0.090 0.000 2.641 191 F HA 0.806 5.333 4.527 -0.000 0.000 0.308 191 F C -1.649 174.111 175.800 -0.066 0.000 1.105 191 F CA -1.003 56.962 58.000 -0.059 0.000 0.964 191 F CB 1.254 40.318 39.000 0.107 0.000 1.294 191 F HN 0.658 nan 8.300 nan 0.000 0.442 192 D N 1.547 121.941 120.400 -0.010 0.000 2.601 192 D HA 0.678 5.318 4.640 -0.000 0.000 0.230 192 D C -1.431 174.856 176.300 -0.020 0.000 1.106 192 D CA -0.732 53.278 54.000 0.016 0.000 0.873 192 D CB 2.380 43.147 40.800 -0.055 0.000 1.515 192 D HN 0.967 nan 8.370 nan 0.000 0.468 193 A N 0.723 123.565 122.820 0.036 0.000 2.449 193 A HA 0.703 5.022 4.320 -0.000 0.000 0.302 193 A C -0.826 176.811 177.584 0.089 0.000 1.048 193 A CA -0.586 51.476 52.037 0.041 0.000 0.708 193 A CB 2.076 20.853 19.000 -0.371 0.000 1.274 193 A HN 0.413 nan 8.150 nan 0.000 0.410 194 T N 1.793 116.471 114.554 0.206 0.000 2.893 194 T HA 0.736 5.086 4.350 -0.000 0.000 0.293 194 T C -1.007 173.934 174.700 0.402 0.000 1.027 194 T CA -0.147 62.026 62.100 0.122 0.000 0.988 194 T CB 0.825 69.766 68.868 0.121 0.000 1.043 194 T HN 0.986 nan 8.240 nan 0.000 0.461 195 F N -0.357 119.681 119.950 0.145 0.000 2.613 195 F HA 0.818 5.345 4.527 -0.000 0.000 0.310 195 F C -0.223 175.690 175.800 0.188 0.000 1.085 195 F CA -1.114 57.033 58.000 0.245 0.000 0.945 195 F CB 1.179 40.293 39.000 0.191 0.000 1.298 195 F HN 0.551 nan 8.300 nan 0.000 0.455 196 T N 0.563 115.334 114.554 0.361 0.000 2.918 196 T HA 0.848 5.198 4.350 -0.000 0.000 0.286 196 T C -1.012 173.936 174.700 0.413 0.000 1.026 196 T CA -0.580 61.645 62.100 0.208 0.000 1.031 196 T CB 1.700 70.613 68.868 0.075 0.000 1.046 196 T HN 1.082 nan 8.240 nan 0.000 0.479 197 F N 0.852 120.908 119.950 0.178 0.000 2.668 197 F HA 0.807 5.333 4.527 -0.000 0.000 0.309 197 F C -2.058 173.856 175.800 0.189 0.000 1.117 197 F CA -1.743 56.390 58.000 0.222 0.000 0.951 197 F CB 1.583 40.771 39.000 0.314 0.000 1.323 197 F HN 0.632 nan 8.300 nan 0.000 0.451 198 L N 3.757 125.136 121.223 0.260 0.000 2.471 198 L HA 0.580 4.920 4.340 -0.000 0.000 0.263 198 L C -1.698 175.346 176.870 0.289 0.000 0.985 198 L CA -0.998 53.953 54.840 0.186 0.000 0.868 198 L CB 1.072 43.202 42.059 0.118 0.000 1.203 198 L HN 0.717 nan 8.230 nan 0.000 0.429 199 I N 4.742 125.547 120.570 0.392 0.000 2.291 199 I HA 0.348 4.517 4.170 -0.000 0.000 0.292 199 I C 0.108 176.330 176.117 0.176 0.000 1.064 199 I CA -0.113 61.374 61.300 0.313 0.000 1.269 199 I CB 0.665 38.911 38.000 0.410 0.000 1.418 199 I HN 0.550 nan 8.210 nan 0.000 0.485 200 K N 4.579 125.052 120.400 0.121 0.000 2.270 200 K HA 0.592 4.912 4.320 -0.000 0.000 0.255 200 K C -0.976 175.662 176.600 0.062 0.000 0.936 200 K CA -0.441 55.889 56.287 0.072 0.000 0.809 200 K CB 1.878 34.413 32.500 0.060 0.000 1.131 200 K HN 0.487 nan 8.250 nan 0.000 0.427 201 S N 3.423 119.148 115.700 0.042 0.000 2.538 201 S HA 0.486 4.955 4.470 -0.000 0.000 0.288 201 S C -2.117 172.508 174.600 0.041 0.000 1.108 201 S CA -1.498 56.733 58.200 0.051 0.000 0.971 201 S CB 1.421 64.658 63.200 0.061 0.000 1.041 201 S HN 0.607 nan 8.310 nan 0.000 0.483 202 P HA 0.234 nan 4.420 nan 0.000 0.251 202 P C -0.423 176.911 177.300 0.057 0.000 1.223 202 P CA 0.032 63.155 63.100 0.040 0.000 0.796 202 P CB 0.039 31.759 31.700 0.032 0.000 1.068 203 D N -0.036 120.419 120.400 0.092 0.000 2.384 203 D HA 0.058 4.697 4.640 -0.000 0.000 0.244 203 D C 1.590 177.988 176.300 0.165 0.000 1.251 203 D CA -0.104 53.985 54.000 0.149 0.000 0.961 203 D CB 0.451 41.414 40.800 0.273 0.000 1.116 203 D HN -0.170 nan 8.370 nan 0.000 0.484 204 S N -0.762 115.077 115.700 0.232 0.000 2.380 204 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 204 S C 0.703 175.434 174.600 0.218 0.000 1.043 204 S CA 1.348 59.687 58.200 0.231 0.000 1.038 204 S CB -0.191 63.217 63.200 0.347 0.000 0.872 204 S HN 0.448 nan 8.310 nan 0.000 0.456 205 H N -0.458 118.693 119.070 0.134 0.000 3.038 205 H HA 0.326 4.882 4.556 -0.000 0.000 0.362 205 H C -3.196 172.175 175.328 0.071 0.000 1.167 205 H CA -1.894 54.155 56.048 0.002 0.000 1.197 205 H CB 1.993 31.645 29.762 -0.183 0.000 1.840 205 H HN -0.020 nan 8.280 nan 0.000 0.540 206 P HA 0.451 nan 4.420 nan 0.000 0.274 206 P C -1.361 176.102 177.300 0.271 0.000 1.246 206 P CA -0.298 62.869 63.100 0.112 0.000 0.795 206 P CB 1.158 32.853 31.700 -0.010 0.000 1.006 207 A N 0.717 123.661 122.820 0.206 0.000 2.599 207 A HA 0.449 4.769 4.320 -0.000 0.000 0.294 207 A C -0.630 177.025 177.584 0.118 0.000 1.055 207 A CA -0.350 51.795 52.037 0.180 0.000 0.683 207 A CB 0.428 19.443 19.000 0.026 0.000 1.278 207 A HN 0.393 nan 8.150 nan 0.000 0.412 208 D N -0.345 120.115 120.400 0.100 0.000 2.454 208 D HA 0.453 5.093 4.640 -0.000 0.000 0.219 208 D C 0.736 177.123 176.300 0.145 0.000 1.081 208 D CA 1.500 55.581 54.000 0.134 0.000 0.867 208 D CB 1.003 41.854 40.800 0.086 0.000 1.054 208 D HN 1.359 nan 8.370 nan 0.000 0.500 209 G N -0.111 108.759 108.800 0.116 0.000 2.369 209 G HA2 0.174 4.134 3.960 -0.000 0.000 0.295 209 G HA3 0.174 4.134 3.960 -0.000 0.000 0.295 209 G C -1.763 173.160 174.900 0.038 0.000 1.298 209 G CA -0.990 44.177 45.100 0.112 0.000 0.940 209 G HN 0.014 nan 8.290 nan 0.000 0.536 210 I N 0.260 120.826 120.570 -0.006 0.000 2.647 210 I HA 0.703 4.873 4.170 -0.000 0.000 0.295 210 I C 0.298 176.369 176.117 -0.076 0.000 1.078 210 I CA -1.038 60.209 61.300 -0.088 0.000 1.048 210 I CB 2.142 40.058 38.000 -0.140 0.000 1.239 210 I HN 1.025 nan 8.210 nan 0.000 0.421 211 A N 4.829 127.593 122.820 -0.094 0.000 2.365 211 A HA 0.708 5.028 4.320 -0.000 0.000 0.318 211 A C -1.268 176.297 177.584 -0.032 0.000 1.091 211 A CA -0.436 51.599 52.037 -0.003 0.000 0.763 211 A CB 1.309 20.320 19.000 0.018 0.000 1.248 211 A HN 0.602 nan 8.150 nan 0.000 0.442 212 F N 3.290 123.229 119.950 -0.017 0.000 2.410 212 F HA 0.661 5.188 4.527 -0.000 0.000 0.348 212 F C -0.676 175.199 175.800 0.125 0.000 1.106 212 F CA -0.809 57.182 58.000 -0.016 0.000 1.163 212 F CB 0.487 39.596 39.000 0.181 0.000 1.129 212 F HN 0.554 nan 8.300 nan 0.000 0.516 213 F N 5.553 124.893 119.950 -1.015 0.000 2.613 213 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 213 F C -1.938 173.340 175.800 -0.870 0.000 1.075 213 F CA -1.779 55.778 58.000 -0.739 0.000 0.945 213 F CB 1.141 39.892 39.000 -0.415 0.000 1.310 213 F HN 0.261 nan 8.300 nan 0.000 0.467 214 I N 2.718 123.026 120.570 -0.437 0.000 2.466 214 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 214 I C -0.751 175.346 176.117 -0.033 0.000 1.026 214 I CA -0.631 60.468 61.300 -0.336 0.000 1.078 214 I CB 2.111 39.964 38.000 -0.244 0.000 1.249 214 I HN 0.887 nan 8.210 nan 0.000 0.429 215 S N 4.120 119.819 115.700 -0.002 0.000 2.661 215 S HA 0.473 4.943 4.470 -0.000 0.000 0.285 215 S C -0.706 173.923 174.600 0.048 0.000 1.138 215 S CA -1.125 57.123 58.200 0.081 0.000 0.855 215 S CB 1.616 64.930 63.200 0.191 0.000 1.136 215 S HN 0.691 nan 8.310 nan 0.000 0.484 216 N N 0.598 119.330 118.700 0.053 0.000 2.237 216 N HA -0.086 4.654 4.740 -0.000 0.000 0.245 216 N C 0.958 176.484 175.510 0.026 0.000 1.239 216 N CA 0.032 53.109 53.050 0.044 0.000 0.842 216 N CB 0.160 38.668 38.487 0.034 0.000 1.089 216 N HN 0.712 nan 8.380 nan 0.000 0.454 217 I N 0.025 120.606 120.570 0.017 0.000 2.335 217 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 217 I C 1.516 177.606 176.117 -0.045 0.000 1.129 217 I CA 1.539 62.829 61.300 -0.016 0.000 1.402 217 I CB -0.334 37.646 38.000 -0.034 0.000 1.069 217 I HN 0.637 nan 8.210 nan 0.000 0.424 218 D N -0.250 120.128 120.400 -0.038 0.000 2.328 218 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 218 D C 0.878 177.156 176.300 -0.037 0.000 1.072 218 D CA 0.009 53.979 54.000 -0.049 0.000 0.850 218 D CB -0.102 40.669 40.800 -0.048 0.000 0.922 218 D HN 0.043 nan 8.370 nan 0.000 0.516 219 S N 0.669 116.358 115.700 -0.018 0.000 2.599 219 S HA 0.130 4.600 4.470 -0.000 0.000 0.303 219 S C 0.239 174.817 174.600 -0.038 0.000 1.267 219 S CA -0.020 58.166 58.200 -0.022 0.000 1.055 219 S CB 0.124 63.338 63.200 0.023 0.000 0.790 219 S HN 0.486 nan 8.310 nan 0.000 0.500 220 S N 4.534 120.192 115.700 -0.069 0.000 2.667 220 S HA 0.597 5.066 4.470 -0.000 0.000 0.292 220 S C -0.360 174.168 174.600 -0.120 0.000 1.126 220 S CA -1.092 57.061 58.200 -0.077 0.000 0.881 220 S CB 0.698 63.861 63.200 -0.061 0.000 1.132 220 S HN 0.671 nan 8.310 nan 0.000 0.492 221 I N 2.484 122.982 120.570 -0.120 0.000 2.662 221 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 221 I C -2.087 173.959 176.117 -0.118 0.000 1.161 221 I CA -1.456 59.755 61.300 -0.149 0.000 1.415 221 I CB 0.045 37.972 38.000 -0.122 0.000 1.385 221 I HN 0.466 nan 8.210 nan 0.000 0.552 222 P HA -0.018 nan 4.420 nan 0.000 0.268 222 P C -0.322 176.942 177.300 -0.060 0.000 1.208 222 P CA -0.196 62.854 63.100 -0.082 0.000 0.777 222 P CB 0.524 32.179 31.700 -0.075 0.000 0.875 223 S N 1.440 117.115 115.700 -0.040 0.000 2.533 223 S HA 0.370 4.840 4.470 -0.000 0.000 0.282 223 S C 1.171 175.756 174.600 -0.025 0.000 1.304 223 S CA 0.678 58.858 58.200 -0.032 0.000 1.063 223 S CB -1.213 61.973 63.200 -0.024 0.000 0.881 223 S HN 0.886 nan 8.310 nan 0.000 0.493 224 G N 3.348 112.132 108.800 -0.027 0.000 2.246 224 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 224 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 224 G C 0.430 175.320 174.900 -0.016 0.000 1.055 224 G CA 0.538 45.627 45.100 -0.020 0.000 0.851 224 G HN 1.476 nan 8.290 nan 0.000 0.500 225 S N -0.907 114.776 115.700 -0.029 0.000 2.583 225 S HA 0.429 4.899 4.470 -0.000 0.000 0.239 225 S C 1.193 175.773 174.600 -0.032 0.000 0.966 225 S CA 0.785 58.968 58.200 -0.027 0.000 0.973 225 S CB 0.194 63.358 63.200 -0.060 0.000 0.794 225 S HN 1.508 nan 8.310 nan 0.000 0.463 226 T N -1.333 113.203 114.554 -0.029 0.000 2.698 226 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 226 T C 1.332 176.026 174.700 -0.011 0.000 1.007 226 T CA 0.194 62.278 62.100 -0.026 0.000 0.980 226 T CB -0.089 68.762 68.868 -0.029 0.000 1.036 226 T HN 1.319 nan 8.240 nan 0.000 0.526 227 G N 1.863 110.657 108.800 -0.009 0.000 2.596 227 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.295 227 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.295 227 G C 0.766 175.683 174.900 0.029 0.000 1.240 227 G CA 0.957 46.056 45.100 -0.002 0.000 0.985 227 G HN 1.281 nan 8.290 nan 0.000 0.555 228 R N 0.329 120.859 120.500 0.050 0.000 2.249 228 R HA 0.154 4.493 4.340 -0.000 0.000 0.230 228 R C 2.367 178.719 176.300 0.087 0.000 1.121 228 R CA 1.958 58.112 56.100 0.090 0.000 0.997 228 R CB -0.399 29.960 30.300 0.097 0.000 0.867 228 R HN 0.450 nan 8.270 nan 0.000 0.465 229 L N 0.552 121.817 121.223 0.069 0.000 2.567 229 L HA 0.217 4.557 4.340 -0.000 0.000 0.225 229 L C 0.591 177.509 176.870 0.079 0.000 1.119 229 L CA 0.051 54.951 54.840 0.099 0.000 0.871 229 L CB -0.061 42.045 42.059 0.079 0.000 1.036 229 L HN 0.237 nan 8.230 nan 0.000 0.459 230 L N 0.345 121.584 121.223 0.026 0.000 4.291 230 L HA -0.281 4.059 4.340 -0.000 0.000 0.413 230 L C 1.110 177.911 176.870 -0.114 0.000 1.162 230 L CA 0.276 55.107 54.840 -0.015 0.000 0.961 230 L CB -2.261 39.815 42.059 0.030 0.000 2.095 230 L HN 0.528 nan 8.230 nan 0.000 0.838 231 G N -1.006 107.719 108.800 -0.125 0.000 2.168 231 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.263 231 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.263 231 G C 0.621 175.314 174.900 -0.346 0.000 0.977 231 G CA 0.582 45.559 45.100 -0.205 0.000 0.659 231 G HN 0.420 nan 8.290 nan 0.000 0.533 232 L N -2.291 118.717 121.223 -0.359 0.000 2.500 232 L HA 0.514 4.854 4.340 -0.000 0.000 0.219 232 L C 0.480 176.862 176.870 -0.812 0.000 1.057 232 L CA 0.277 54.688 54.840 -0.715 0.000 0.854 232 L CB 0.289 41.860 42.059 -0.814 0.000 1.078 232 L HN 0.123 nan 8.230 nan 0.000 0.480 233 F N -0.421 119.451 119.950 -0.129 0.000 2.565 233 F HA 0.386 4.912 4.527 -0.000 0.000 0.313 233 F C -1.778 173.981 175.800 -0.068 0.000 1.091 233 F CA -1.994 55.955 58.000 -0.085 0.000 0.915 233 F CB 1.227 40.191 39.000 -0.060 0.000 1.208 233 F HN -0.307 nan 8.300 nan 0.000 0.453 234 P HA 0.028 nan 4.420 nan 0.000 0.231 234 P C -0.761 176.577 177.300 0.063 0.000 1.168 234 P CA 1.043 64.182 63.100 0.064 0.000 0.779 234 P CB 0.375 32.102 31.700 0.044 0.000 0.844 235 D N -2.275 118.178 120.400 0.087 0.000 2.692 235 D HA 0.438 5.078 4.640 -0.000 0.000 0.303 235 D C -0.469 175.835 176.300 0.006 0.000 1.278 235 D CA -0.924 53.099 54.000 0.038 0.000 0.852 235 D CB -0.062 40.748 40.800 0.016 0.000 1.375 235 D HN -0.179 nan 8.370 nan 0.000 0.453 236 A N -0.229 122.574 122.820 -0.029 0.000 2.460 236 A HA 0.252 4.572 4.320 -0.000 0.000 0.258 236 A C 0.107 177.625 177.584 -0.109 0.000 1.300 236 A CA -0.410 51.581 52.037 -0.075 0.000 0.913 236 A CB -0.958 18.018 19.000 -0.040 0.000 1.031 236 A HN 0.396 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.637 118.700 -0.105 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 237 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667