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 1jyi_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 D N 1.388 121.798 120.400 0.016 0.000 2.453 2 D HA 0.577 5.217 4.640 -0.000 0.000 0.238 2 D C -0.494 175.818 176.300 0.019 0.000 1.088 2 D CA 0.426 54.427 54.000 0.002 0.000 0.854 2 D CB 1.445 42.220 40.800 -0.041 0.000 1.076 2 D HN 0.431 nan 8.370 nan 0.000 0.533 3 T N 3.550 118.129 114.554 0.041 0.000 2.780 3 T HA 0.452 4.802 4.350 -0.000 0.000 0.294 3 T C 0.197 174.931 174.700 0.058 0.000 0.949 3 T CA -0.507 61.633 62.100 0.066 0.000 1.074 3 T CB 0.680 69.601 68.868 0.088 0.000 0.910 3 T HN 0.176 nan 8.240 nan 0.000 0.501 4 I N 2.792 123.404 120.570 0.069 0.000 2.730 4 I HA 0.540 4.710 4.170 -0.000 0.000 0.298 4 I C -0.605 175.590 176.117 0.129 0.000 1.089 4 I CA -1.135 60.196 61.300 0.052 0.000 1.041 4 I CB 2.198 40.106 38.000 -0.154 0.000 1.235 4 I HN 0.320 nan 8.210 nan 0.000 0.423 5 V N 3.919 123.910 119.914 0.128 0.000 2.498 5 V HA 0.705 4.825 4.120 -0.000 0.000 0.283 5 V C -0.169 176.015 176.094 0.150 0.000 1.015 5 V CA -0.420 61.972 62.300 0.153 0.000 0.867 5 V CB 1.609 33.511 31.823 0.130 0.000 1.025 5 V HN 0.922 nan 8.190 nan 0.000 0.441 6 A N 4.333 127.268 122.820 0.191 0.000 2.384 6 A HA 0.953 5.273 4.320 -0.000 0.000 0.312 6 A C -1.076 176.644 177.584 0.226 0.000 1.113 6 A CA -0.686 51.465 52.037 0.189 0.000 0.779 6 A CB 2.240 21.337 19.000 0.161 0.000 1.307 6 A HN 0.603 nan 8.150 nan 0.000 0.436 7 V N 2.575 122.649 119.914 0.266 0.000 2.326 7 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 7 V C -0.143 176.074 176.094 0.205 0.000 1.015 7 V CA -0.364 62.096 62.300 0.267 0.000 0.823 7 V CB 0.956 33.007 31.823 0.379 0.000 1.009 7 V HN 1.008 nan 8.190 nan 0.000 0.436 8 E N 5.224 125.500 120.200 0.127 0.000 2.214 8 E HA 0.629 4.979 4.350 -0.000 0.000 0.274 8 E C -1.243 175.327 176.600 -0.050 0.000 0.977 8 E CA -0.975 55.460 56.400 0.059 0.000 0.827 8 E CB 1.965 31.708 29.700 0.071 0.000 1.130 8 E HN 0.351 nan 8.360 nan 0.000 0.394 9 L N 3.069 124.223 121.223 -0.117 0.000 2.504 9 L HA 0.207 4.547 4.340 -0.000 0.000 0.249 9 L C -0.487 176.373 176.870 -0.017 0.000 1.120 9 L CA -0.247 54.419 54.840 -0.289 0.000 0.997 9 L CB 0.547 42.273 42.059 -0.556 0.000 1.349 9 L HN 0.625 nan 8.230 nan 0.000 0.439 10 D N 0.554 120.927 120.400 -0.045 0.000 2.371 10 D HA 0.055 4.695 4.640 -0.000 0.000 0.256 10 D C 1.087 177.451 176.300 0.106 0.000 1.193 10 D CA 0.274 54.232 54.000 -0.069 0.000 0.881 10 D CB 1.394 41.924 40.800 -0.449 0.000 1.143 10 D HN 0.546 nan 8.370 nan 0.000 0.473 11 T N 1.098 115.763 114.554 0.184 0.000 3.023 11 T HA 0.079 4.429 4.350 -0.000 0.000 0.253 11 T C 0.318 175.118 174.700 0.166 0.000 1.038 11 T CA -0.192 62.014 62.100 0.177 0.000 0.962 11 T CB -0.043 68.929 68.868 0.173 0.000 1.018 11 T HN 0.354 nan 8.240 nan 0.000 0.521 12 Y N 2.871 123.207 120.300 0.060 0.000 2.391 12 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 12 Y C -2.883 173.064 175.900 0.079 0.000 0.965 12 Y CA -2.702 55.430 58.100 0.053 0.000 1.067 12 Y CB 2.398 40.904 38.460 0.076 0.000 1.199 12 Y HN -0.101 nan 8.280 nan 0.000 0.450 13 P HA 0.161 nan 4.420 nan 0.000 0.274 13 P C -1.432 175.784 177.300 -0.141 0.000 1.470 13 P CA -0.090 62.866 63.100 -0.240 0.000 1.001 13 P CB 0.115 31.610 31.700 -0.341 0.000 1.332 14 N N 1.671 120.441 118.700 0.117 0.000 3.083 14 N HA 0.059 4.799 4.740 -0.000 0.000 0.260 14 N C 1.469 177.004 175.510 0.042 0.000 1.163 14 N CA -0.188 52.960 53.050 0.163 0.000 1.060 14 N CB 0.204 38.810 38.487 0.199 0.000 1.345 14 N HN 0.316 nan 8.380 nan 0.000 0.515 15 T N -2.640 111.905 114.554 -0.016 0.000 3.025 15 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 15 T C 1.193 175.878 174.700 -0.025 0.000 1.126 15 T CA 0.844 62.912 62.100 -0.052 0.000 1.105 15 T CB -0.105 68.717 68.868 -0.077 0.000 0.884 15 T HN 0.407 nan 8.240 nan 0.000 0.522 16 D N 2.510 122.913 120.400 0.006 0.000 2.310 16 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 16 D C 1.645 177.942 176.300 -0.005 0.000 0.965 16 D CA 0.738 54.741 54.000 0.005 0.000 0.879 16 D CB -0.350 40.464 40.800 0.023 0.000 0.921 16 D HN 0.775 nan 8.370 nan 0.000 0.510 17 I N -5.140 115.426 120.570 -0.006 0.000 3.658 17 I HA 0.578 4.748 4.170 -0.000 0.000 0.328 17 I C 0.935 177.029 176.117 -0.037 0.000 1.567 17 I CA -0.253 61.034 61.300 -0.021 0.000 1.078 17 I CB 0.886 38.877 38.000 -0.015 0.000 1.267 17 I HN 0.005 nan 8.210 nan 0.000 0.495 18 G N 0.659 109.431 108.800 -0.047 0.000 2.176 18 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 18 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 18 G C -0.235 174.602 174.900 -0.104 0.000 0.986 18 G CA 0.049 45.107 45.100 -0.071 0.000 0.643 18 G HN 0.486 nan 8.290 nan 0.000 0.522 19 D N 1.786 122.132 120.400 -0.090 0.000 2.414 19 D HA 0.467 5.107 4.640 -0.000 0.000 0.242 19 D C -1.764 174.338 176.300 -0.330 0.000 1.129 19 D CA -0.778 53.128 54.000 -0.157 0.000 0.885 19 D CB 0.962 41.762 40.800 -0.001 0.000 1.198 19 D HN 0.140 nan 8.370 nan 0.000 0.437 20 P HA 0.115 nan 4.420 nan 0.000 0.274 20 P C -0.079 176.733 177.300 -0.814 0.000 1.237 20 P CA -0.257 62.346 63.100 -0.829 0.000 0.793 20 P CB 0.604 31.546 31.700 -1.263 0.000 0.977 21 S N 1.064 116.332 115.700 -0.720 0.000 3.048 21 S HA 0.116 4.586 4.470 -0.000 0.000 0.254 21 S C -0.485 173.950 174.600 -0.275 0.000 1.084 21 S CA 0.298 58.265 58.200 -0.388 0.000 1.195 21 S CB -1.624 61.481 63.200 -0.158 0.000 0.870 21 S HN 0.392 nan 8.310 nan 0.000 0.483 22 Y N -3.866 116.409 120.300 -0.041 0.000 2.687 22 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 22 Y C -3.628 172.382 175.900 0.182 0.000 1.189 22 Y CA -3.325 54.782 58.100 0.012 0.000 1.097 22 Y CB -0.252 38.216 38.460 0.012 0.000 1.342 22 Y HN -0.215 nan 8.280 nan 0.000 0.461 23 P HA 0.176 nan 4.420 nan 0.000 0.265 23 P C -0.781 176.874 177.300 0.592 0.000 1.193 23 P CA 0.894 64.173 63.100 0.298 0.000 0.765 23 P CB 0.213 31.904 31.700 -0.015 0.000 0.823 24 H N 1.596 120.959 119.070 0.489 0.000 2.990 24 H HA 0.576 5.132 4.556 -0.000 0.000 0.336 24 H C -0.809 174.758 175.328 0.399 0.000 1.306 24 H CA -1.178 55.170 56.048 0.500 0.000 1.118 24 H CB 0.785 30.780 29.762 0.389 0.000 1.856 24 H HN 0.294 nan 8.280 nan 0.000 0.538 25 I N -0.764 119.985 120.570 0.298 0.000 2.493 25 I HA 0.888 5.058 4.170 -0.000 0.000 0.298 25 I C -0.262 175.955 176.117 0.167 0.000 0.998 25 I CA -0.787 60.547 61.300 0.057 0.000 1.137 25 I CB 2.134 40.078 38.000 -0.092 0.000 1.310 25 I HN 0.793 nan 8.210 nan 0.000 0.445 26 G N 5.228 114.103 108.800 0.124 0.000 2.708 26 G HA2 0.690 4.650 3.960 -0.000 0.000 0.289 26 G HA3 0.690 4.650 3.960 -0.000 0.000 0.289 26 G C -1.526 173.443 174.900 0.114 0.000 1.416 26 G CA -0.863 44.324 45.100 0.145 0.000 0.829 26 G HN 0.638 nan 8.290 nan 0.000 0.480 27 I N 1.370 121.987 120.570 0.078 0.000 2.389 27 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 27 I C -1.191 174.950 176.117 0.041 0.000 0.999 27 I CA -0.784 60.570 61.300 0.090 0.000 1.129 27 I CB 2.001 40.062 38.000 0.102 0.000 1.288 27 I HN 0.237 nan 8.210 nan 0.000 0.444 28 D N 7.744 128.213 120.400 0.115 0.000 2.308 28 D HA 0.423 5.063 4.640 -0.000 0.000 0.242 28 D C -0.392 176.007 176.300 0.166 0.000 1.059 28 D CA -0.278 53.792 54.000 0.115 0.000 0.830 28 D CB 2.764 43.688 40.800 0.208 0.000 1.161 28 D HN 0.155 nan 8.370 nan 0.000 0.494 29 I N 2.179 122.822 120.570 0.121 0.000 2.428 29 I HA 0.107 4.277 4.170 -0.000 0.000 0.279 29 I C 0.717 176.921 176.117 0.145 0.000 1.040 29 I CA -0.579 60.813 61.300 0.154 0.000 1.171 29 I CB 0.566 38.664 38.000 0.163 0.000 1.312 29 I HN 0.455 nan 8.210 nan 0.000 0.470 30 K N 1.591 122.124 120.400 0.221 0.000 3.274 30 K HA -0.205 4.115 4.320 -0.000 0.000 0.305 30 K C 0.279 176.995 176.600 0.193 0.000 1.225 30 K CA 1.100 57.533 56.287 0.244 0.000 0.904 30 K CB -0.940 31.646 32.500 0.143 0.000 1.227 30 K HN 0.584 nan 8.250 nan 0.000 0.453 31 S N -0.953 114.755 115.700 0.012 0.000 2.535 31 S HA 0.354 4.824 4.470 -0.000 0.000 0.272 31 S C 0.237 174.268 174.600 -0.948 0.000 1.149 31 S CA -0.438 57.472 58.200 -0.482 0.000 0.888 31 S CB 2.235 65.297 63.200 -0.230 0.000 1.110 31 S HN 0.071 nan 8.310 nan 0.000 0.463 32 V N 4.151 123.216 119.914 -1.415 0.000 2.970 32 V HA 0.171 4.291 4.120 -0.000 0.000 0.260 32 V C 0.976 176.866 176.094 -0.341 0.000 1.100 32 V CA 1.178 62.922 62.300 -0.927 0.000 1.122 32 V CB -0.404 31.035 31.823 -0.640 0.000 0.721 32 V HN 0.712 nan 8.190 nan 0.000 0.483 33 R N 1.807 122.133 120.500 -0.290 0.000 2.893 33 R HA 0.211 4.551 4.340 -0.000 0.000 0.243 33 R C 0.510 176.737 176.300 -0.120 0.000 1.481 33 R CA -0.031 55.977 56.100 -0.153 0.000 1.250 33 R CB -0.121 30.101 30.300 -0.130 0.000 1.213 33 R HN 0.376 nan 8.270 nan 0.000 0.609 34 S N 2.282 117.937 115.700 -0.076 0.000 2.631 34 S HA -0.101 4.369 4.470 -0.000 0.000 0.311 34 S C 1.343 175.873 174.600 -0.118 0.000 1.254 34 S CA 0.278 58.443 58.200 -0.060 0.000 1.039 34 S CB 0.550 63.758 63.200 0.014 0.000 0.753 34 S HN 0.432 nan 8.310 nan 0.000 0.494 35 K N 1.128 121.404 120.400 -0.207 0.000 2.243 35 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 35 K C 0.481 176.851 176.600 -0.384 0.000 1.051 35 K CA 0.787 56.859 56.287 -0.358 0.000 0.970 35 K CB 0.041 32.126 32.500 -0.691 0.000 0.755 35 K HN 0.504 nan 8.250 nan 0.000 0.465 36 K N 0.591 120.816 120.400 -0.292 0.000 2.543 36 K HA 0.185 4.505 4.320 -0.000 0.000 0.255 36 K C -1.477 175.118 176.600 -0.008 0.000 0.934 36 K CA -0.315 55.889 56.287 -0.139 0.000 0.810 36 K CB 1.660 34.076 32.500 -0.140 0.000 1.315 36 K HN 0.018 nan 8.250 nan 0.000 0.433 37 T N 0.039 114.624 114.554 0.052 0.000 2.896 37 T HA 0.916 5.266 4.350 -0.000 0.000 0.297 37 T C -1.107 173.697 174.700 0.173 0.000 1.108 37 T CA -0.908 61.275 62.100 0.140 0.000 1.004 37 T CB 1.817 70.764 68.868 0.133 0.000 1.159 37 T HN 0.651 nan 8.240 nan 0.000 0.499 38 A N 1.470 124.437 122.820 0.245 0.000 2.427 38 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 38 A C -0.259 177.517 177.584 0.320 0.000 1.036 38 A CA -1.000 51.173 52.037 0.226 0.000 0.701 38 A CB 1.388 20.486 19.000 0.163 0.000 1.250 38 A HN 1.006 nan 8.150 nan 0.000 0.412 39 K N 1.081 121.601 120.400 0.201 0.000 2.524 39 K HA 0.109 4.429 4.320 -0.000 0.000 0.279 39 K C -1.046 175.716 176.600 0.271 0.000 0.993 39 K CA 0.447 56.782 56.287 0.079 0.000 1.030 39 K CB 0.362 32.626 32.500 -0.392 0.000 0.891 39 K HN 0.670 nan 8.250 nan 0.000 0.488 40 W N 5.451 126.828 121.300 0.129 0.000 2.781 40 W HA 0.302 4.962 4.660 -0.000 0.000 0.333 40 W C -1.122 175.472 176.519 0.125 0.000 1.047 40 W CA -1.075 56.352 57.345 0.136 0.000 1.236 40 W CB 0.834 30.393 29.460 0.166 0.000 1.394 40 W HN 0.472 nan 8.180 nan 0.000 0.466 41 N N 7.299 125.986 118.700 -0.022 0.000 3.050 41 N HA 0.017 4.757 4.740 -0.000 0.000 0.289 41 N C 0.462 175.664 175.510 -0.514 0.000 1.209 41 N CA -0.010 52.909 53.050 -0.219 0.000 1.154 41 N CB 0.187 38.647 38.487 -0.045 0.000 1.444 41 N HN 0.531 nan 8.380 nan 0.000 0.529 42 M N 1.073 120.065 119.600 -1.012 0.000 2.252 42 M HA -0.075 4.405 4.480 -0.000 0.000 0.329 42 M C -0.463 175.511 176.300 -0.543 0.000 1.101 42 M CA 0.887 55.596 55.300 -0.984 0.000 1.117 42 M CB 0.384 32.303 32.600 -1.135 0.000 1.563 42 M HN 0.275 nan 8.290 nan 0.000 0.445 43 Q N 3.741 123.221 119.800 -0.534 0.000 2.490 43 Q HA 0.253 4.593 4.340 -0.000 0.000 0.255 43 Q C -0.882 175.007 176.000 -0.185 0.000 0.997 43 Q CA -0.649 54.863 55.803 -0.485 0.000 0.709 43 Q CB 0.853 29.084 28.738 -0.846 0.000 1.255 43 Q HN 0.655 nan 8.270 nan 0.000 0.486 44 N N 1.054 119.693 118.700 -0.103 0.000 2.294 44 N HA -0.107 4.633 4.740 -0.000 0.000 0.263 44 N C 1.025 176.545 175.510 0.017 0.000 1.281 44 N CA 2.249 55.293 53.050 -0.010 0.000 0.846 44 N CB 0.582 39.051 38.487 -0.029 0.000 1.061 44 N HN 0.948 nan 8.380 nan 0.000 0.478 45 G N 2.485 111.334 108.800 0.082 0.000 2.179 45 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 45 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 45 G C -0.103 174.861 174.900 0.106 0.000 0.977 45 G CA 0.280 45.431 45.100 0.085 0.000 0.641 45 G HN 0.601 nan 8.290 nan 0.000 0.533 46 K N 0.547 121.034 120.400 0.145 0.000 2.130 46 K HA 0.580 4.900 4.320 -0.000 0.000 0.268 46 K C 0.280 177.073 176.600 0.322 0.000 0.983 46 K CA -0.757 55.647 56.287 0.194 0.000 0.893 46 K CB 2.601 35.170 32.500 0.115 0.000 1.066 46 K HN 0.044 nan 8.250 nan 0.000 0.450 47 V N 2.077 122.098 119.914 0.178 0.000 2.508 47 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 47 V C 0.815 176.812 176.094 -0.162 0.000 1.041 47 V CA 0.021 62.333 62.300 0.019 0.000 1.016 47 V CB 0.939 32.757 31.823 -0.007 0.000 0.984 47 V HN 0.917 nan 8.190 nan 0.000 0.478 48 G N 3.291 111.654 108.800 -0.728 0.000 2.537 48 G HA2 0.679 4.639 3.960 -0.000 0.000 0.308 48 G HA3 0.679 4.639 3.960 -0.000 0.000 0.308 48 G C -0.725 173.330 174.900 -1.408 0.000 1.237 48 G CA -0.465 43.843 45.100 -1.321 0.000 0.968 48 G HN 0.580 nan 8.290 nan 0.000 0.481 49 T N -0.220 113.785 114.554 -0.914 0.000 2.912 49 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 49 T C -0.308 174.023 174.700 -0.615 0.000 1.030 49 T CA -0.169 61.516 62.100 -0.692 0.000 1.020 49 T CB 1.800 70.378 68.868 -0.483 0.000 1.056 49 T HN 1.093 nan 8.240 nan 0.000 0.480 50 A N 2.355 124.698 122.820 -0.795 0.000 2.408 50 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 50 A C -1.274 175.886 177.584 -0.706 0.000 1.040 50 A CA -0.772 50.812 52.037 -0.755 0.000 0.707 50 A CB 0.973 19.326 19.000 -1.079 0.000 1.235 50 A HN 0.878 nan 8.150 nan 0.000 0.418 51 H N 1.987 120.944 119.070 -0.188 0.000 2.547 51 H HA 0.565 5.121 4.556 -0.000 0.000 0.342 51 H C -1.302 174.015 175.328 -0.019 0.000 1.048 51 H CA -0.367 55.630 56.048 -0.086 0.000 1.204 51 H CB 1.642 31.367 29.762 -0.061 0.000 1.493 51 H HN 0.493 nan 8.280 nan 0.000 0.511 52 I N 4.703 125.360 120.570 0.145 0.000 2.465 52 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 52 I C 0.283 176.528 176.117 0.214 0.000 1.014 52 I CA -0.535 60.887 61.300 0.204 0.000 1.093 52 I CB 1.732 39.900 38.000 0.280 0.000 1.267 52 I HN 0.448 nan 8.210 nan 0.000 0.431 53 I N 2.865 123.518 120.570 0.138 0.000 2.865 53 I HA 0.723 4.893 4.170 -0.000 0.000 0.302 53 I C -1.803 174.250 176.117 -0.106 0.000 1.140 53 I CA -1.006 60.289 61.300 -0.008 0.000 1.021 53 I CB 2.557 40.532 38.000 -0.041 0.000 1.233 53 I HN 0.605 nan 8.210 nan 0.000 0.427 54 Y N 4.106 124.091 120.300 -0.524 0.000 2.521 54 Y HA 0.551 5.101 4.550 -0.000 0.000 0.332 54 Y C -1.863 173.785 175.900 -0.420 0.000 1.121 54 Y CA -0.635 57.140 58.100 -0.542 0.000 1.037 54 Y CB 1.879 39.781 38.460 -0.931 0.000 1.330 54 Y HN 0.957 nan 8.280 nan 0.000 0.452 55 N N 0.471 118.603 118.700 -0.947 0.000 2.277 55 N HA 0.313 5.053 4.740 -0.000 0.000 0.286 55 N C -0.552 174.493 175.510 -0.774 0.000 1.140 55 N CA -0.200 52.490 53.050 -0.600 0.000 0.799 55 N CB 1.812 40.094 38.487 -0.342 0.000 1.596 55 N HN 0.452 nan 8.380 nan 0.000 0.473 56 S N 0.048 115.531 115.700 -0.361 0.000 2.522 56 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 56 S C 1.267 175.752 174.600 -0.192 0.000 0.986 56 S CA 0.612 58.681 58.200 -0.220 0.000 0.929 56 S CB -0.499 62.687 63.200 -0.023 0.000 0.769 56 S HN 0.365 nan 8.310 nan 0.000 0.529 57 V N 2.495 122.291 119.914 -0.197 0.000 2.307 57 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 57 V C 2.245 178.245 176.094 -0.156 0.000 1.045 57 V CA 2.035 64.247 62.300 -0.145 0.000 1.024 57 V CB -0.588 31.160 31.823 -0.126 0.000 0.651 57 V HN 0.489 nan 8.190 nan 0.000 0.449 58 D N -0.568 119.705 120.400 -0.212 0.000 2.271 58 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 58 D C 0.914 177.094 176.300 -0.201 0.000 0.967 58 D CA 0.206 54.093 54.000 -0.188 0.000 0.867 58 D CB -0.050 40.632 40.800 -0.197 0.000 0.960 58 D HN 0.392 nan 8.370 nan 0.000 0.509 59 K N 0.513 120.727 120.400 -0.310 0.000 3.148 59 K HA -0.227 4.093 4.320 -0.000 0.000 0.267 59 K C 0.152 176.684 176.600 -0.113 0.000 0.996 59 K CA 0.291 56.444 56.287 -0.223 0.000 0.737 59 K CB -1.203 31.256 32.500 -0.067 0.000 1.308 59 K HN 0.141 nan 8.250 nan 0.000 0.470 60 R N 1.468 121.834 120.500 -0.222 0.000 2.451 60 R HA 0.325 4.665 4.340 -0.000 0.000 0.307 60 R C -1.290 175.041 176.300 0.051 0.000 0.965 60 R CA -0.893 55.171 56.100 -0.059 0.000 0.865 60 R CB 0.868 31.116 30.300 -0.087 0.000 1.174 60 R HN 0.123 nan 8.270 nan 0.000 0.455 61 L N 3.581 124.954 121.223 0.249 0.000 2.255 61 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 61 L C -1.153 175.849 176.870 0.220 0.000 1.046 61 L CA 0.426 55.462 54.840 0.327 0.000 0.816 61 L CB 1.454 43.738 42.059 0.375 0.000 1.197 61 L HN 0.553 nan 8.230 nan 0.000 0.427 62 S N 3.369 119.162 115.700 0.155 0.000 2.568 62 S HA 0.958 5.428 4.470 -0.000 0.000 0.302 62 S C -0.677 174.005 174.600 0.137 0.000 1.082 62 S CA -0.362 57.914 58.200 0.127 0.000 1.009 62 S CB 1.791 65.032 63.200 0.068 0.000 1.069 62 S HN 0.895 nan 8.310 nan 0.000 0.500 63 A N 1.732 124.626 122.820 0.123 0.000 2.475 63 A HA 0.828 5.148 4.320 -0.000 0.000 0.301 63 A C -1.488 176.137 177.584 0.069 0.000 1.059 63 A CA -0.603 51.500 52.037 0.110 0.000 0.710 63 A CB 1.343 20.416 19.000 0.121 0.000 1.288 63 A HN 0.605 nan 8.150 nan 0.000 0.408 64 V N 1.950 121.898 119.914 0.058 0.000 2.525 64 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 64 V C -0.689 175.390 176.094 -0.024 0.000 1.034 64 V CA -0.525 61.802 62.300 0.045 0.000 0.863 64 V CB 1.618 33.497 31.823 0.094 0.000 0.999 64 V HN 0.721 nan 8.190 nan 0.000 0.423 65 V N 4.255 124.130 119.914 -0.065 0.000 2.495 65 V HA 0.869 4.989 4.120 -0.000 0.000 0.298 65 V C 0.024 176.112 176.094 -0.010 0.000 1.031 65 V CA -0.158 62.054 62.300 -0.148 0.000 0.871 65 V CB 1.970 33.553 31.823 -0.400 0.000 0.988 65 V HN 1.064 nan 8.190 nan 0.000 0.432 66 S N 4.067 119.732 115.700 -0.057 0.000 2.596 66 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 66 S C -1.643 172.893 174.600 -0.106 0.000 1.155 66 S CA -0.752 57.477 58.200 0.048 0.000 0.827 66 S CB 1.828 65.063 63.200 0.059 0.000 1.130 66 S HN 0.401 nan 8.310 nan 0.000 0.467 67 Y N -0.033 120.319 120.300 0.088 0.000 2.570 67 Y HA 0.600 5.150 4.550 -0.000 0.000 0.345 67 Y C -2.550 173.366 175.900 0.026 0.000 1.014 67 Y CA -2.226 55.901 58.100 0.046 0.000 1.063 67 Y CB 1.549 40.062 38.460 0.087 0.000 1.272 67 Y HN 0.488 nan 8.280 nan 0.000 0.477 68 P HA -0.001 nan 4.420 nan 0.000 0.261 68 P C -0.663 176.693 177.300 0.093 0.000 1.183 68 P CA 0.726 63.885 63.100 0.098 0.000 0.761 68 P CB 0.120 31.865 31.700 0.076 0.000 0.785 69 N N 0.228 118.970 118.700 0.070 0.000 2.716 69 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 69 N C -0.198 175.349 175.510 0.063 0.000 1.033 69 N CA 1.333 54.417 53.050 0.056 0.000 0.727 69 N CB -1.117 37.394 38.487 0.040 0.000 0.950 69 N HN 0.527 nan 8.380 nan 0.000 0.541 70 A N -0.981 121.894 122.820 0.091 0.000 2.504 70 A HA 0.662 4.982 4.320 -0.000 0.000 0.285 70 A C -0.721 176.930 177.584 0.111 0.000 1.261 70 A CA -0.627 51.467 52.037 0.094 0.000 0.741 70 A CB 0.905 19.974 19.000 0.116 0.000 1.327 70 A HN 0.178 nan 8.150 nan 0.000 0.441 71 D N 0.011 120.479 120.400 0.113 0.000 2.357 71 D HA 0.451 5.091 4.640 -0.000 0.000 0.242 71 D C 0.119 176.527 176.300 0.180 0.000 1.153 71 D CA 1.003 55.075 54.000 0.120 0.000 0.918 71 D CB 0.625 41.485 40.800 0.099 0.000 1.181 71 D HN 0.680 nan 8.370 nan 0.000 0.435 72 S N 0.695 116.486 115.700 0.152 0.000 2.521 72 S HA 0.770 5.240 4.470 -0.000 0.000 0.295 72 S C -0.734 173.958 174.600 0.153 0.000 1.098 72 S CA -1.026 57.272 58.200 0.164 0.000 0.999 72 S CB 1.676 64.942 63.200 0.111 0.000 1.034 72 S HN 0.620 nan 8.310 nan 0.000 0.483 73 A N 2.445 125.372 122.820 0.178 0.000 2.301 73 A HA 0.797 5.117 4.320 -0.000 0.000 0.312 73 A C 0.078 177.716 177.584 0.091 0.000 1.182 73 A CA -0.595 51.534 52.037 0.154 0.000 0.826 73 A CB 0.736 19.877 19.000 0.235 0.000 1.134 73 A HN 0.814 nan 8.150 nan 0.000 0.501 74 T N 0.885 115.491 114.554 0.087 0.000 2.893 74 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 74 T C -1.201 173.550 174.700 0.086 0.000 1.028 74 T CA -0.433 61.711 62.100 0.073 0.000 0.995 74 T CB 1.598 70.504 68.868 0.064 0.000 1.051 74 T HN 1.149 nan 8.240 nan 0.000 0.470 75 V N 2.168 122.136 119.914 0.090 0.000 2.655 75 V HA 0.694 4.814 4.120 -0.000 0.000 0.301 75 V C -1.308 174.862 176.094 0.126 0.000 1.082 75 V CA -0.266 62.099 62.300 0.109 0.000 0.899 75 V CB 2.016 33.908 31.823 0.114 0.000 1.014 75 V HN 0.947 nan 8.190 nan 0.000 0.429 76 S N 5.872 121.656 115.700 0.139 0.000 2.542 76 S HA 0.855 5.325 4.470 -0.000 0.000 0.293 76 S C -1.746 173.006 174.600 0.252 0.000 1.089 76 S CA -0.498 57.799 58.200 0.162 0.000 0.961 76 S CB 1.922 65.185 63.200 0.105 0.000 1.062 76 S HN 0.869 nan 8.310 nan 0.000 0.483 77 Y N 1.169 121.519 120.300 0.085 0.000 2.479 77 Y HA 0.306 4.856 4.550 -0.000 0.000 0.338 77 Y C -1.624 174.328 175.900 0.088 0.000 1.055 77 Y CA -1.109 57.040 58.100 0.083 0.000 1.023 77 Y CB 1.268 39.785 38.460 0.096 0.000 1.287 77 Y HN 0.580 nan 8.280 nan 0.000 0.447 78 D N 4.796 124.924 120.400 -0.454 0.000 2.317 78 D HA 0.400 5.040 4.640 -0.000 0.000 0.252 78 D C -1.002 174.993 176.300 -0.509 0.000 1.174 78 D CA 0.553 54.332 54.000 -0.368 0.000 0.866 78 D CB 1.759 42.397 40.800 -0.270 0.000 1.127 78 D HN 0.370 nan 8.370 nan 0.000 0.467 79 V N 2.435 122.246 119.914 -0.171 0.000 3.000 79 V HA 0.165 4.285 4.120 -0.000 0.000 0.300 79 V C -1.678 174.459 176.094 0.072 0.000 1.251 79 V CA -0.843 61.414 62.300 -0.072 0.000 0.972 79 V CB 2.645 34.481 31.823 0.023 0.000 1.065 79 V HN 0.319 nan 8.190 nan 0.000 0.431 80 D N 5.052 125.462 120.400 0.017 0.000 2.485 80 D HA 0.321 4.961 4.640 -0.000 0.000 0.221 80 D C 1.244 177.524 176.300 -0.033 0.000 1.112 80 D CA -0.123 53.885 54.000 0.014 0.000 0.911 80 D CB 1.056 41.825 40.800 -0.051 0.000 1.019 80 D HN 0.617 nan 8.370 nan 0.000 0.516 81 L N 2.124 123.337 121.223 -0.015 0.000 2.349 81 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 81 L C 1.275 177.992 176.870 -0.256 0.000 1.130 81 L CA 0.933 55.707 54.840 -0.109 0.000 0.791 81 L CB -0.114 41.830 42.059 -0.193 0.000 0.918 81 L HN 0.264 nan 8.230 nan 0.000 0.444 82 D N -0.051 120.082 120.400 -0.445 0.000 2.144 82 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 82 D C 1.338 177.248 176.300 -0.649 0.000 0.984 82 D CA 0.964 54.346 54.000 -1.030 0.000 0.834 82 D CB -0.092 40.178 40.800 -0.883 0.000 0.955 82 D HN 0.261 nan 8.370 nan 0.000 0.465 83 N N 0.103 118.614 118.700 -0.315 0.000 2.322 83 N HA 0.059 4.799 4.740 -0.000 0.000 0.216 83 N C 0.239 175.712 175.510 -0.062 0.000 1.144 83 N CA 0.146 53.101 53.050 -0.159 0.000 0.830 83 N CB 1.531 39.953 38.487 -0.107 0.000 1.034 83 N HN 0.127 nan 8.380 nan 0.000 0.484 84 V N -0.815 119.072 119.914 -0.046 0.000 3.193 84 V HA 0.257 4.377 4.120 -0.000 0.000 0.237 84 V C 0.395 176.544 176.094 0.091 0.000 1.447 84 V CA 0.383 62.703 62.300 0.033 0.000 1.227 84 V CB 0.818 32.667 31.823 0.042 0.000 1.040 84 V HN 0.012 nan 8.190 nan 0.000 0.458 85 L N 1.685 122.987 121.223 0.131 0.000 2.301 85 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 85 L C -2.631 174.515 176.870 0.459 0.000 1.016 85 L CA -1.911 53.076 54.840 0.244 0.000 0.821 85 L CB 2.082 44.286 42.059 0.242 0.000 1.346 85 L HN 0.007 nan 8.230 nan 0.000 0.429 86 P HA 0.096 nan 4.420 nan 0.000 0.278 86 P C -0.245 177.190 177.300 0.225 0.000 1.238 86 P CA -0.465 62.842 63.100 0.345 0.000 0.794 86 P CB 0.862 32.687 31.700 0.208 0.000 0.955 87 E N 1.285 121.327 120.200 -0.263 0.000 2.331 87 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 87 E C -0.518 175.801 176.600 -0.469 0.000 1.008 87 E CA 0.895 56.667 56.400 -1.047 0.000 0.843 87 E CB -0.298 28.425 29.700 -1.628 0.000 0.761 87 E HN 0.437 nan 8.360 nan 0.000 0.507 88 W N 1.596 122.833 121.300 -0.106 0.000 2.318 88 W HA 0.372 5.032 4.660 -0.000 0.000 0.315 88 W C -0.172 176.341 176.519 -0.010 0.000 1.033 88 W CA -0.977 56.335 57.345 -0.054 0.000 1.275 88 W CB 1.474 30.860 29.460 -0.124 0.000 1.250 88 W HN -0.113 nan 8.180 nan 0.000 0.421 89 V N 1.005 121.054 119.914 0.225 0.000 3.285 89 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 89 V C -0.730 175.424 176.094 0.100 0.000 1.247 89 V CA -1.626 60.754 62.300 0.133 0.000 1.035 89 V CB 1.963 33.833 31.823 0.078 0.000 1.223 89 V HN 0.437 nan 8.190 nan 0.000 0.475 90 R N -0.086 120.419 120.500 0.009 0.000 2.522 90 R HA 0.681 5.021 4.340 -0.000 0.000 0.283 90 R C -1.304 174.881 176.300 -0.192 0.000 1.074 90 R CA -0.389 55.688 56.100 -0.038 0.000 0.925 90 R CB 2.157 32.442 30.300 -0.025 0.000 1.205 90 R HN 1.090 nan 8.270 nan 0.000 0.436 91 V N 0.682 120.447 119.914 -0.249 0.000 2.713 91 V HA 1.051 5.171 4.120 -0.000 0.000 0.307 91 V C 0.113 176.002 176.094 -0.341 0.000 1.052 91 V CA 0.006 62.027 62.300 -0.465 0.000 0.967 91 V CB 1.477 32.959 31.823 -0.568 0.000 1.019 91 V HN 0.892 nan 8.190 nan 0.000 0.459 92 G N 1.961 110.313 108.800 -0.746 0.000 2.495 92 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 92 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 92 G C -1.899 172.556 174.900 -0.741 0.000 1.397 92 G CA -1.078 43.709 45.100 -0.522 0.000 0.790 92 G HN 0.880 nan 8.290 nan 0.000 0.486 93 L N 0.706 121.649 121.223 -0.467 0.000 2.329 93 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 93 L C 0.267 177.137 176.870 -0.000 0.000 1.014 93 L CA -0.825 53.804 54.840 -0.352 0.000 0.814 93 L CB 1.997 43.631 42.059 -0.708 0.000 1.257 93 L HN 0.569 nan 8.230 nan 0.000 0.424 94 S N 1.590 117.308 115.700 0.030 0.000 2.634 94 S HA 0.978 5.448 4.470 -0.000 0.000 0.296 94 S C -1.070 173.470 174.600 -0.100 0.000 1.104 94 S CA -0.097 58.070 58.200 -0.055 0.000 0.920 94 S CB 2.047 65.118 63.200 -0.215 0.000 1.111 94 S HN 0.830 nan 8.310 nan 0.000 0.493 95 A N 1.300 124.061 122.820 -0.099 0.000 2.567 95 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 95 A C -0.792 176.758 177.584 -0.055 0.000 1.048 95 A CA -0.163 51.833 52.037 -0.069 0.000 0.661 95 A CB 0.726 19.688 19.000 -0.064 0.000 1.288 95 A HN 1.907 nan 8.150 nan 0.000 0.424 96 S N -0.951 114.732 115.700 -0.028 0.000 2.636 96 S HA 0.913 5.383 4.470 -0.000 0.000 0.266 96 S C -0.478 174.121 174.600 -0.001 0.000 1.147 96 S CA 0.136 58.323 58.200 -0.022 0.000 0.815 96 S CB 1.144 64.326 63.200 -0.031 0.000 1.119 96 S HN 2.447 nan 8.310 nan 0.000 0.470 97 T N -2.558 111.991 114.554 -0.008 0.000 2.838 97 T HA 0.936 5.286 4.350 -0.000 0.000 0.292 97 T C 0.384 175.067 174.700 -0.028 0.000 1.113 97 T CA -0.142 61.957 62.100 -0.001 0.000 1.008 97 T CB 1.197 70.069 68.868 0.007 0.000 1.259 97 T HN 1.593 nan 8.240 nan 0.000 0.520 98 G N -0.295 108.476 108.800 -0.048 0.000 3.385 98 G HA2 0.377 4.337 3.960 -0.000 0.000 0.179 98 G HA3 0.377 4.337 3.960 -0.000 0.000 0.179 98 G C 0.520 175.336 174.900 -0.141 0.000 1.433 98 G CA -0.395 44.650 45.100 -0.092 0.000 1.086 98 G HN 0.673 nan 8.290 nan 0.000 0.763 99 L N -0.072 121.002 121.223 -0.248 0.000 2.109 99 L HA 0.251 4.591 4.340 -0.000 0.000 0.207 99 L C 0.656 177.253 176.870 -0.454 0.000 1.086 99 L CA 0.696 55.301 54.840 -0.392 0.000 0.760 99 L CB -0.205 41.510 42.059 -0.574 0.000 0.910 99 L HN 0.209 nan 8.230 nan 0.000 0.437 100 Y N -0.037 120.193 120.300 -0.116 0.000 2.519 100 Y HA 0.411 4.961 4.550 -0.000 0.000 0.324 100 Y C 0.324 176.199 175.900 -0.042 0.000 1.214 100 Y CA -1.248 56.814 58.100 -0.062 0.000 1.260 100 Y CB 0.928 39.352 38.460 -0.059 0.000 1.311 100 Y HN -0.077 nan 8.280 nan 0.000 0.505 101 K N 0.017 120.528 120.400 0.185 0.000 2.372 101 K HA 0.854 5.174 4.320 -0.000 0.000 0.251 101 K C -1.641 175.019 176.600 0.100 0.000 1.055 101 K CA -0.994 55.353 56.287 0.100 0.000 0.879 101 K CB 3.169 35.709 32.500 0.066 0.000 1.384 101 K HN 0.770 nan 8.250 nan 0.000 0.465 102 E N -0.818 119.428 120.200 0.076 0.000 2.398 102 E HA 0.130 4.480 4.350 -0.000 0.000 0.280 102 E C -1.587 175.055 176.600 0.070 0.000 1.122 102 E CA -1.117 55.331 56.400 0.080 0.000 0.873 102 E CB 0.872 30.630 29.700 0.097 0.000 1.294 102 E HN 0.714 nan 8.360 nan 0.000 0.435 103 T N -0.259 114.343 114.554 0.080 0.000 2.845 103 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 103 T C -0.405 174.350 174.700 0.092 0.000 0.980 103 T CA -0.837 61.308 62.100 0.074 0.000 1.071 103 T CB 0.422 69.338 68.868 0.080 0.000 0.941 103 T HN 0.464 nan 8.240 nan 0.000 0.487 104 N N 1.775 120.514 118.700 0.065 0.000 2.976 104 N HA 0.301 5.041 4.740 -0.000 0.000 0.255 104 N C -1.032 174.513 175.510 0.059 0.000 1.312 104 N CA -0.530 52.559 53.050 0.066 0.000 0.897 104 N CB 1.139 39.637 38.487 0.018 0.000 1.184 104 N HN 0.603 nan 8.380 nan 0.000 0.497 105 T N 2.109 116.731 114.554 0.114 0.000 2.733 105 T HA 0.315 4.665 4.350 -0.000 0.000 0.294 105 T C 0.233 175.030 174.700 0.161 0.000 0.956 105 T CA -0.356 61.807 62.100 0.105 0.000 0.987 105 T CB 0.555 69.492 68.868 0.115 0.000 0.920 105 T HN 0.136 nan 8.240 nan 0.000 0.470 106 I N 4.822 125.449 120.570 0.095 0.000 2.342 106 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 106 I C 0.700 176.975 176.117 0.262 0.000 1.010 106 I CA -0.626 60.784 61.300 0.182 0.000 1.308 106 I CB 1.277 39.302 38.000 0.042 0.000 1.400 106 I HN 0.545 nan 8.210 nan 0.000 0.488 107 L N 4.581 125.997 121.223 0.322 0.000 2.354 107 L HA 0.108 4.448 4.340 -0.000 0.000 0.212 107 L C 0.834 177.953 176.870 0.416 0.000 1.091 107 L CA 0.712 55.743 54.840 0.318 0.000 0.828 107 L CB -0.223 41.954 42.059 0.196 0.000 0.973 107 L HN 0.802 nan 8.230 nan 0.000 0.461 108 S N -2.895 113.088 115.700 0.471 0.000 2.565 108 S HA 0.562 5.032 4.470 -0.000 0.000 0.269 108 S C -2.035 172.967 174.600 0.670 0.000 1.153 108 S CA -0.779 57.703 58.200 0.469 0.000 0.835 108 S CB 1.748 65.111 63.200 0.272 0.000 1.122 108 S HN 0.083 nan 8.310 nan 0.000 0.462 109 W N 1.967 123.528 121.300 0.435 0.000 3.573 109 W HA 0.705 5.365 4.660 -0.000 0.000 0.306 109 W C -1.542 175.219 176.519 0.404 0.000 1.227 109 W CA -0.032 57.616 57.345 0.504 0.000 1.212 109 W CB 1.562 31.430 29.460 0.681 0.000 1.331 109 W HN 1.436 nan 8.180 nan 0.000 0.524 110 S N 4.528 120.378 115.700 0.252 0.000 2.541 110 S HA 0.849 5.319 4.470 -0.000 0.000 0.271 110 S C -1.831 172.546 174.600 -0.372 0.000 1.133 110 S CA -0.631 57.428 58.200 -0.235 0.000 0.876 110 S CB 2.417 65.576 63.200 -0.068 0.000 1.105 110 S HN 0.662 nan 8.310 nan 0.000 0.470 111 F N 0.870 120.123 119.950 -1.162 0.000 2.588 111 F HA 0.761 5.288 4.527 -0.000 0.000 0.310 111 F C -1.153 174.277 175.800 -0.618 0.000 1.082 111 F CA -0.083 57.368 58.000 -0.915 0.000 0.929 111 F CB 2.444 40.605 39.000 -1.399 0.000 1.254 111 F HN 0.762 nan 8.300 nan 0.000 0.455 112 T N 3.182 117.084 114.554 -1.086 0.000 3.170 112 T HA 0.387 4.737 4.350 -0.000 0.000 0.315 112 T C -1.343 172.954 174.700 -0.672 0.000 0.967 112 T CA -0.655 61.085 62.100 -0.601 0.000 1.024 112 T CB 1.267 69.972 68.868 -0.272 0.000 1.018 112 T HN 0.581 nan 8.240 nan 0.000 0.449 113 S N 2.913 118.382 115.700 -0.386 0.000 2.482 113 S HA 0.753 5.223 4.470 -0.000 0.000 0.303 113 S C -1.119 173.475 174.600 -0.009 0.000 1.091 113 S CA -0.756 57.387 58.200 -0.096 0.000 1.057 113 S CB 0.631 63.929 63.200 0.163 0.000 1.031 113 S HN 0.579 nan 8.310 nan 0.000 0.485 114 K N 3.311 123.723 120.400 0.020 0.000 2.482 114 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 114 K C -1.546 175.064 176.600 0.016 0.000 0.936 114 K CA -0.539 55.754 56.287 0.009 0.000 0.791 114 K CB 1.926 34.414 32.500 -0.019 0.000 1.213 114 K HN 0.494 nan 8.250 nan 0.000 0.428 115 L N 3.169 124.394 121.223 0.004 0.000 2.343 115 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 115 L C -0.819 176.047 176.870 -0.007 0.000 0.996 115 L CA -0.956 53.872 54.840 -0.020 0.000 0.831 115 L CB 1.570 43.581 42.059 -0.081 0.000 1.232 115 L HN 0.431 nan 8.230 nan 0.000 0.413 116 K N 3.034 123.431 120.400 -0.006 0.000 2.354 116 K HA 0.347 4.667 4.320 -0.000 0.000 0.257 116 K C -0.322 176.276 176.600 -0.004 0.000 1.062 116 K CA -0.196 56.092 56.287 0.001 0.000 0.971 116 K CB 0.974 33.471 32.500 -0.005 0.000 1.305 116 K HN 0.402 nan 8.250 nan 0.000 0.449 117 S N 2.491 118.193 115.700 0.003 0.000 2.587 117 S HA 0.056 4.526 4.470 -0.000 0.000 0.260 117 S C 0.201 174.802 174.600 0.002 0.000 1.353 117 S CA -0.501 57.703 58.200 0.006 0.000 0.995 117 S CB 0.230 63.440 63.200 0.018 0.000 0.912 117 S HN 0.665 nan 8.310 nan 0.000 0.568 118 N N 1.867 120.571 118.700 0.007 0.000 2.895 118 N HA 0.249 4.989 4.740 -0.000 0.000 0.277 118 N C -1.135 174.375 175.510 0.000 0.000 1.185 118 N CA 0.147 53.197 53.050 -0.000 0.000 1.106 118 N CB -0.430 38.060 38.487 0.006 0.000 1.422 118 N HN 0.379 nan 8.380 nan 0.000 0.521 119 S N -0.696 115.000 115.700 -0.007 0.000 2.636 119 S HA 0.226 4.696 4.470 -0.000 0.000 0.266 119 S C -0.911 173.676 174.600 -0.023 0.000 1.147 119 S CA -0.725 57.473 58.200 -0.005 0.000 0.815 119 S CB 0.952 64.160 63.200 0.014 0.000 1.119 119 S HN 0.228 nan 8.310 nan 0.000 0.470 120 T N 2.835 117.379 114.554 -0.017 0.000 2.750 120 T HA 0.216 4.566 4.350 -0.000 0.000 0.286 120 T C 0.218 174.941 174.700 0.039 0.000 0.911 120 T CA 0.437 62.511 62.100 -0.044 0.000 1.130 120 T CB -0.471 68.395 68.868 -0.004 0.000 0.873 120 T HN 0.692 nan 8.240 nan 0.000 0.536 121 H N 1.025 120.095 119.070 -0.001 0.000 2.921 121 H HA -0.115 4.441 4.556 -0.000 0.000 0.281 121 H C 0.313 175.643 175.328 0.004 0.000 1.165 121 H CA 0.596 56.643 56.048 -0.001 0.000 1.151 121 H CB -0.832 28.929 29.762 -0.002 0.000 1.311 121 H HN 0.637 nan 8.280 nan 0.000 0.361 122 E N 1.217 121.473 120.200 0.094 0.000 2.975 122 E HA 0.059 4.409 4.350 -0.000 0.000 0.301 122 E C 0.219 176.854 176.600 0.059 0.000 1.554 122 E CA 0.166 56.608 56.400 0.070 0.000 1.716 122 E CB -0.412 29.318 29.700 0.049 0.000 1.365 122 E HN 0.264 nan 8.360 nan 0.000 0.469 123 T N 1.926 116.522 114.554 0.071 0.000 2.737 123 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 123 T C 0.276 175.003 174.700 0.045 0.000 0.922 123 T CA -0.521 61.611 62.100 0.052 0.000 1.079 123 T CB 0.250 69.153 68.868 0.058 0.000 0.892 123 T HN 0.029 nan 8.240 nan 0.000 0.514 124 N N 1.911 120.636 118.700 0.042 0.000 2.443 124 N HA 0.779 5.519 4.740 -0.000 0.000 0.295 124 N C -0.676 174.864 175.510 0.049 0.000 1.076 124 N CA -0.522 52.562 53.050 0.057 0.000 0.919 124 N CB 1.652 40.185 38.487 0.077 0.000 1.176 124 N HN 0.803 nan 8.380 nan 0.000 0.487 125 A N 0.713 123.569 122.820 0.061 0.000 2.612 125 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 125 A C -1.977 175.657 177.584 0.083 0.000 1.075 125 A CA -0.497 51.573 52.037 0.054 0.000 0.680 125 A CB 1.111 20.122 19.000 0.018 0.000 1.279 125 A HN 0.518 nan 8.150 nan 0.000 0.411 126 L N 0.873 122.148 121.223 0.086 0.000 2.422 126 L HA 0.883 5.223 4.340 -0.000 0.000 0.264 126 L C -1.179 175.729 176.870 0.063 0.000 0.984 126 L CA -0.088 54.821 54.840 0.115 0.000 0.819 126 L CB 2.170 44.346 42.059 0.194 0.000 1.330 126 L HN 1.020 nan 8.230 nan 0.000 0.410 127 H N 4.048 123.066 119.070 -0.087 0.000 3.083 127 H HA 0.630 5.186 4.556 -0.000 0.000 0.339 127 H C -1.919 173.274 175.328 -0.224 0.000 1.020 127 H CA -0.646 55.264 56.048 -0.230 0.000 1.360 127 H CB 1.066 30.712 29.762 -0.193 0.000 1.811 127 H HN 0.513 nan 8.280 nan 0.000 0.493 128 F N 3.357 122.688 119.950 -1.033 0.000 2.577 128 F HA 0.690 5.217 4.527 -0.000 0.000 0.318 128 F C -1.453 173.613 175.800 -1.222 0.000 1.065 128 F CA -1.509 55.821 58.000 -1.117 0.000 0.929 128 F CB 1.829 40.087 39.000 -1.237 0.000 1.237 128 F HN 0.557 nan 8.300 nan 0.000 0.468 129 M N 3.967 123.117 119.600 -0.751 0.000 2.206 129 M HA 0.562 5.042 4.480 -0.000 0.000 0.272 129 M C -2.536 173.466 176.300 -0.497 0.000 1.012 129 M CA -0.289 54.705 55.300 -0.510 0.000 0.986 129 M CB 1.414 33.854 32.600 -0.267 0.000 1.740 129 M HN 0.652 nan 8.290 nan 0.000 0.472 130 F N 3.852 123.787 119.950 -0.026 0.000 2.427 130 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 130 F C 0.827 176.514 175.800 -0.189 0.000 1.120 130 F CA -0.510 57.364 58.000 -0.210 0.000 1.033 130 F CB 1.191 39.961 39.000 -0.384 0.000 1.126 130 F HN 0.632 nan 8.300 nan 0.000 0.462 131 N N 0.893 119.566 118.700 -0.044 0.000 2.113 131 N HA 0.007 4.747 4.740 -0.000 0.000 0.223 131 N C -0.641 174.848 175.510 -0.036 0.000 1.310 131 N CA 0.304 53.353 53.050 -0.001 0.000 0.896 131 N CB 0.950 39.453 38.487 0.027 0.000 1.097 131 N HN 0.500 nan 8.380 nan 0.000 0.507 132 Q N 0.188 119.898 119.800 -0.149 0.000 2.295 132 Q HA 0.290 4.630 4.340 -0.000 0.000 0.268 132 Q C -1.904 173.972 176.000 -0.207 0.000 1.010 132 Q CA -0.358 55.402 55.803 -0.071 0.000 0.856 132 Q CB 1.442 30.182 28.738 0.003 0.000 1.349 132 Q HN -0.076 nan 8.270 nan 0.000 0.412 133 F N 1.244 121.247 119.950 0.088 0.000 2.388 133 F HA 0.387 4.914 4.527 -0.000 0.000 0.358 133 F C 0.780 176.591 175.800 0.018 0.000 1.122 133 F CA -0.205 57.814 58.000 0.031 0.000 1.056 133 F CB 1.773 40.777 39.000 0.008 0.000 1.155 133 F HN 0.257 nan 8.300 nan 0.000 0.461 134 S N 2.650 118.445 115.700 0.158 0.000 2.589 134 S HA 0.061 4.531 4.470 -0.000 0.000 0.265 134 S C 1.465 176.117 174.600 0.085 0.000 1.342 134 S CA -0.714 57.544 58.200 0.095 0.000 1.005 134 S CB 1.089 64.325 63.200 0.060 0.000 0.909 134 S HN 0.745 nan 8.310 nan 0.000 0.555 135 K N 0.464 120.896 120.400 0.052 0.000 2.103 135 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 135 K C 0.079 176.687 176.600 0.013 0.000 1.052 135 K CA 1.240 57.546 56.287 0.031 0.000 0.945 135 K CB 0.084 32.598 32.500 0.022 0.000 0.722 135 K HN 0.579 nan 8.250 nan 0.000 0.443 136 D N 0.776 121.182 120.400 0.009 0.000 2.460 136 D HA 0.047 4.687 4.640 -0.000 0.000 0.268 136 D C -1.321 174.971 176.300 -0.014 0.000 1.153 136 D CA -0.364 53.629 54.000 -0.011 0.000 0.929 136 D CB 0.913 41.703 40.800 -0.017 0.000 1.015 136 D HN -0.025 nan 8.370 nan 0.000 0.502 137 Q N 2.739 122.529 119.800 -0.016 0.000 2.678 137 Q HA 0.140 4.480 4.340 -0.000 0.000 0.222 137 Q C 0.737 176.692 176.000 -0.074 0.000 1.281 137 Q CA -0.041 55.747 55.803 -0.024 0.000 0.994 137 Q CB 0.360 29.091 28.738 -0.010 0.000 1.452 137 Q HN 0.284 nan 8.270 nan 0.000 0.570 138 K N 1.054 121.398 120.400 -0.094 0.000 2.520 138 K HA -0.133 4.187 4.320 -0.000 0.000 0.197 138 K C 0.080 176.510 176.600 -0.284 0.000 1.043 138 K CA 1.146 57.325 56.287 -0.179 0.000 0.944 138 K CB 0.270 32.670 32.500 -0.167 0.000 0.770 138 K HN 0.605 nan 8.250 nan 0.000 0.480 139 D N -0.128 120.161 120.400 -0.186 0.000 2.463 139 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 139 D C 0.056 176.237 176.300 -0.199 0.000 1.174 139 D CA -0.097 53.764 54.000 -0.233 0.000 0.829 139 D CB 0.011 40.772 40.800 -0.066 0.000 0.993 139 D HN 0.012 nan 8.370 nan 0.000 0.497 140 L N 0.285 121.430 121.223 -0.129 0.000 2.381 140 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 140 L C -0.470 176.399 176.870 -0.001 0.000 0.997 140 L CA -1.081 53.728 54.840 -0.050 0.000 0.818 140 L CB 2.810 44.831 42.059 -0.063 0.000 1.310 140 L HN -0.174 nan 8.230 nan 0.000 0.416 141 I N 4.058 124.657 120.570 0.048 0.000 2.330 141 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 141 I C -0.508 175.621 176.117 0.020 0.000 1.025 141 I CA -0.347 60.986 61.300 0.056 0.000 1.197 141 I CB 1.097 39.138 38.000 0.068 0.000 1.358 141 I HN 0.311 nan 8.210 nan 0.000 0.467 142 L N 7.277 128.497 121.223 -0.005 0.000 2.265 142 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 142 L C -0.076 176.781 176.870 -0.021 0.000 1.058 142 L CA -0.291 54.534 54.840 -0.025 0.000 0.809 142 L CB 0.648 42.681 42.059 -0.045 0.000 1.179 142 L HN 0.564 nan 8.230 nan 0.000 0.429 143 Q N 2.104 121.890 119.800 -0.023 0.000 2.306 143 Q HA 0.650 4.990 4.340 -0.000 0.000 0.265 143 Q C 0.534 176.510 176.000 -0.041 0.000 1.022 143 Q CA -0.280 55.507 55.803 -0.027 0.000 0.853 143 Q CB 2.434 31.159 28.738 -0.022 0.000 1.327 143 Q HN 0.802 nan 8.270 nan 0.000 0.449 144 G N 2.031 110.806 108.800 -0.042 0.000 2.552 144 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 144 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 144 G C -0.172 174.702 174.900 -0.043 0.000 1.234 144 G CA 0.074 45.147 45.100 -0.045 0.000 0.944 144 G HN 0.766 nan 8.290 nan 0.000 0.568 145 D N 1.968 122.341 120.400 -0.045 0.000 2.338 145 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 145 D C 1.429 177.699 176.300 -0.051 0.000 1.095 145 D CA 0.968 54.942 54.000 -0.042 0.000 0.888 145 D CB -0.407 40.371 40.800 -0.038 0.000 0.899 145 D HN 0.873 nan 8.370 nan 0.000 0.525 146 A N 1.052 123.836 122.820 -0.060 0.000 2.477 146 A HA 0.410 4.730 4.320 -0.000 0.000 0.246 146 A C 0.742 178.280 177.584 -0.077 0.000 1.078 146 A CA 0.110 52.100 52.037 -0.078 0.000 0.770 146 A CB 0.197 19.147 19.000 -0.084 0.000 1.011 146 A HN 0.177 nan 8.150 nan 0.000 0.494 147 T N -0.841 113.656 114.554 -0.094 0.000 2.932 147 T HA 0.680 5.030 4.350 -0.000 0.000 0.318 147 T C -0.486 174.149 174.700 -0.110 0.000 1.265 147 T CA -0.114 61.937 62.100 -0.082 0.000 1.036 147 T CB 1.294 70.131 68.868 -0.053 0.000 1.209 147 T HN 1.347 nan 8.240 nan 0.000 0.484 148 T N -1.560 112.942 114.554 -0.086 0.000 2.912 148 T HA 0.805 5.155 4.350 -0.000 0.000 0.288 148 T C 1.042 175.742 174.700 0.000 0.000 1.030 148 T CA 0.105 62.160 62.100 -0.075 0.000 1.020 148 T CB 1.321 70.159 68.868 -0.050 0.000 1.056 148 T HN 2.087 nan 8.240 nan 0.000 0.480 149 G N 1.213 110.042 108.800 0.048 0.000 2.699 149 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.198 149 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.198 149 G C 0.288 175.223 174.900 0.058 0.000 1.033 149 G CA -0.150 44.986 45.100 0.061 0.000 0.728 149 G HN 1.071 nan 8.290 nan 0.000 0.484 150 T N 2.713 117.291 114.554 0.040 0.000 2.734 150 T HA 0.408 4.757 4.350 -0.000 0.000 0.269 150 T C 0.584 175.322 174.700 0.064 0.000 0.964 150 T CA 1.142 63.267 62.100 0.041 0.000 1.226 150 T CB 0.119 69.003 68.868 0.027 0.000 0.910 150 T HN 0.533 nan 8.240 nan 0.000 0.534 151 D N 1.978 122.417 120.400 0.064 0.000 3.059 151 D HA -0.167 4.473 4.640 -0.000 0.000 0.220 151 D C 1.091 177.452 176.300 0.102 0.000 1.169 151 D CA 1.719 55.763 54.000 0.074 0.000 0.902 151 D CB -1.453 39.389 40.800 0.071 0.000 1.116 151 D HN 1.114 nan 8.370 nan 0.000 0.417 152 G N -0.922 107.951 108.800 0.122 0.000 2.171 152 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.238 152 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.238 152 G C -0.197 174.878 174.900 0.293 0.000 1.039 152 G CA 0.077 45.284 45.100 0.178 0.000 0.759 152 G HN 0.443 nan 8.290 nan 0.000 0.501 153 N N -0.795 118.048 118.700 0.237 0.000 2.312 153 N HA 0.613 5.353 4.740 -0.000 0.000 0.296 153 N C -0.840 174.648 175.510 -0.037 0.000 1.193 153 N CA -0.815 52.376 53.050 0.234 0.000 0.773 153 N CB 1.922 40.496 38.487 0.146 0.000 1.435 153 N HN 0.257 nan 8.380 nan 0.000 0.484 154 L N 1.469 122.471 121.223 -0.367 0.000 2.259 154 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 154 L C -0.227 176.488 176.870 -0.258 0.000 1.051 154 L CA -0.078 54.410 54.840 -0.586 0.000 0.824 154 L CB 0.083 41.447 42.059 -1.158 0.000 1.206 154 L HN 0.302 nan 8.230 nan 0.000 0.429 155 E N 6.083 126.186 120.200 -0.161 0.000 2.044 155 E HA 0.127 4.477 4.350 -0.000 0.000 0.282 155 E C 0.791 177.330 176.600 -0.101 0.000 1.031 155 E CA -0.108 56.241 56.400 -0.085 0.000 0.824 155 E CB 1.402 31.075 29.700 -0.045 0.000 1.076 155 E HN 0.758 nan 8.360 nan 0.000 0.395 156 L N 1.599 122.765 121.223 -0.095 0.000 2.023 156 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 156 L C 1.550 178.379 176.870 -0.067 0.000 1.073 156 L CA 1.181 55.962 54.840 -0.098 0.000 0.745 156 L CB -0.404 41.594 42.059 -0.103 0.000 0.900 156 L HN 0.425 nan 8.230 nan 0.000 0.435 157 T N -2.686 111.842 114.554 -0.044 0.000 2.923 157 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 157 T C 0.283 174.969 174.700 -0.023 0.000 0.995 157 T CA -0.994 61.087 62.100 -0.032 0.000 0.985 157 T CB 1.321 70.178 68.868 -0.018 0.000 1.114 157 T HN -0.117 nan 8.240 nan 0.000 0.548 158 R N 1.018 121.506 120.500 -0.020 0.000 2.458 158 R HA 0.309 4.649 4.340 -0.000 0.000 0.303 158 R C -0.883 175.414 176.300 -0.005 0.000 1.013 158 R CA -0.163 55.928 56.100 -0.015 0.000 1.026 158 R CB -0.296 29.994 30.300 -0.015 0.000 0.948 158 R HN 0.555 nan 8.270 nan 0.000 0.417 159 V N 3.603 123.516 119.914 -0.003 0.000 2.378 159 V HA 0.152 4.272 4.120 -0.000 0.000 0.288 159 V C 0.707 176.804 176.094 0.005 0.000 1.016 159 V CA -0.905 61.399 62.300 0.006 0.000 0.840 159 V CB 1.503 33.333 31.823 0.011 0.000 0.994 159 V HN 0.899 nan 8.190 nan 0.000 0.431 160 S N 3.850 119.554 115.700 0.008 0.000 2.563 160 S HA 0.034 4.504 4.470 -0.000 0.000 0.269 160 S C 1.429 176.034 174.600 0.008 0.000 1.364 160 S CA 0.355 58.559 58.200 0.006 0.000 1.010 160 S CB 0.666 63.870 63.200 0.008 0.000 0.877 160 S HN 0.693 nan 8.310 nan 0.000 0.549 161 S N 2.410 118.113 115.700 0.006 0.000 2.359 161 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 161 S C 1.756 176.362 174.600 0.010 0.000 1.039 161 S CA 1.850 60.054 58.200 0.007 0.000 1.042 161 S CB -1.117 62.087 63.200 0.005 0.000 0.915 161 S HN 0.998 nan 8.310 nan 0.000 0.439 162 N N 1.077 119.784 118.700 0.011 0.000 2.573 162 N HA 0.150 4.890 4.740 -0.000 0.000 0.187 162 N C 1.045 176.565 175.510 0.017 0.000 1.107 162 N CA 1.060 54.118 53.050 0.013 0.000 0.918 162 N CB -0.437 38.056 38.487 0.012 0.000 0.966 162 N HN 0.496 nan 8.380 nan 0.000 0.448 163 G N -1.158 107.652 108.800 0.017 0.000 2.184 163 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.206 163 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.206 163 G C -0.017 174.898 174.900 0.025 0.000 0.995 163 G CA 0.105 45.219 45.100 0.022 0.000 0.651 163 G HN 0.815 nan 8.290 nan 0.000 0.511 164 S N 0.790 116.503 115.700 0.022 0.000 2.562 164 S HA 0.741 5.211 4.470 -0.000 0.000 0.275 164 S C -1.707 172.907 174.600 0.024 0.000 1.281 164 S CA -1.143 57.071 58.200 0.024 0.000 1.045 164 S CB 2.350 65.562 63.200 0.021 0.000 0.962 164 S HN 0.115 nan 8.310 nan 0.000 0.503 165 P HA 0.090 nan 4.420 nan 0.000 0.273 165 P C -0.600 176.713 177.300 0.021 0.000 1.248 165 P CA -0.013 63.105 63.100 0.030 0.000 0.817 165 P CB 0.275 32.000 31.700 0.042 0.000 0.995 166 Q N -0.754 119.055 119.800 0.016 0.000 2.345 166 Q HA 0.487 4.827 4.340 -0.000 0.000 0.275 166 Q C -0.115 175.885 176.000 0.000 0.000 1.063 166 Q CA -0.581 55.225 55.803 0.005 0.000 0.819 166 Q CB 2.288 31.024 28.738 -0.002 0.000 1.356 166 Q HN 0.553 nan 8.270 nan 0.000 0.418 167 G N 0.154 108.949 108.800 -0.009 0.000 2.562 167 G HA2 0.350 4.310 3.960 -0.000 0.000 0.275 167 G HA3 0.350 4.310 3.960 -0.000 0.000 0.275 167 G C -0.304 174.578 174.900 -0.031 0.000 1.196 167 G CA -0.249 44.837 45.100 -0.023 0.000 0.908 167 G HN 0.603 nan 8.290 nan 0.000 0.524 168 S N -1.301 114.374 115.700 -0.041 0.000 3.356 168 S HA -0.130 4.340 4.470 -0.000 0.000 0.376 168 S C 0.216 174.796 174.600 -0.034 0.000 0.924 168 S CA 1.011 59.186 58.200 -0.041 0.000 1.316 168 S CB -1.234 61.940 63.200 -0.043 0.000 0.922 168 S HN 1.118 nan 8.310 nan 0.000 0.553 169 S N 0.695 116.376 115.700 -0.031 0.000 2.541 169 S HA 0.786 5.256 4.470 -0.000 0.000 0.280 169 S C -0.614 173.964 174.600 -0.037 0.000 1.112 169 S CA -0.525 57.657 58.200 -0.031 0.000 0.925 169 S CB 1.500 64.686 63.200 -0.023 0.000 1.067 169 S HN 0.500 nan 8.310 nan 0.000 0.479 170 V N 2.430 122.318 119.914 -0.044 0.000 2.760 170 V HA 0.937 5.057 4.120 -0.000 0.000 0.309 170 V C 0.437 176.494 176.094 -0.062 0.000 1.077 170 V CA -0.449 61.817 62.300 -0.057 0.000 0.910 170 V CB 1.590 33.374 31.823 -0.065 0.000 1.008 170 V HN 1.057 nan 8.190 nan 0.000 0.424 171 G N 2.931 111.687 108.800 -0.072 0.000 2.690 171 G HA2 0.863 4.823 3.960 -0.000 0.000 0.293 171 G HA3 0.863 4.823 3.960 -0.000 0.000 0.293 171 G C -1.500 173.352 174.900 -0.080 0.000 1.399 171 G CA -0.861 44.195 45.100 -0.073 0.000 0.890 171 G HN 0.628 nan 8.290 nan 0.000 0.485 172 R N -1.077 119.385 120.500 -0.063 0.000 2.692 172 R HA 0.729 5.069 4.340 -0.000 0.000 0.269 172 R C -1.375 174.913 176.300 -0.020 0.000 1.030 172 R CA -0.806 55.280 56.100 -0.022 0.000 0.882 172 R CB 2.495 32.801 30.300 0.010 0.000 1.250 172 R HN 0.982 nan 8.270 nan 0.000 0.465 173 A N 2.216 125.033 122.820 -0.005 0.000 2.429 173 A HA 0.675 4.995 4.320 -0.000 0.000 0.289 173 A C -1.665 175.963 177.584 0.073 0.000 1.043 173 A CA -0.554 51.483 52.037 -0.000 0.000 0.722 173 A CB 0.887 19.843 19.000 -0.073 0.000 1.243 173 A HN 0.362 nan 8.150 nan 0.000 0.415 174 L N 1.951 123.242 121.223 0.113 0.000 2.362 174 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 174 L C -0.233 176.746 176.870 0.181 0.000 1.002 174 L CA -0.436 54.483 54.840 0.132 0.000 0.818 174 L CB 1.429 43.513 42.059 0.042 0.000 1.298 174 L HN 0.682 nan 8.230 nan 0.000 0.420 175 F N 1.154 121.139 119.950 0.059 0.000 2.529 175 F HA 0.041 4.568 4.527 -0.000 0.000 0.365 175 F C 1.161 176.962 175.800 0.002 0.000 1.102 175 F CA 0.113 58.062 58.000 -0.086 0.000 1.271 175 F CB 0.444 39.249 39.000 -0.326 0.000 1.120 175 F HN 0.500 nan 8.300 nan 0.000 0.579 176 Y N 4.645 124.444 120.300 -0.836 0.000 2.081 176 Y HA -0.092 4.458 4.550 -0.000 0.000 0.280 176 Y C 1.288 176.956 175.900 -0.387 0.000 1.163 176 Y CA 1.602 59.371 58.100 -0.551 0.000 1.135 176 Y CB -0.718 37.415 38.460 -0.545 0.000 0.970 176 Y HN 0.574 nan 8.280 nan 0.000 0.498 177 A N 0.957 123.513 122.820 -0.440 0.000 2.401 177 A HA 0.378 4.698 4.320 -0.000 0.000 0.259 177 A C -2.362 175.271 177.584 0.083 0.000 1.103 177 A CA -1.307 50.669 52.037 -0.101 0.000 0.789 177 A CB -0.402 18.680 19.000 0.137 0.000 1.035 177 A HN 0.200 nan 8.150 nan 0.000 0.491 178 P HA 0.291 nan 4.420 nan 0.000 0.269 178 P C -0.855 176.688 177.300 0.406 0.000 1.215 178 P CA -0.110 63.094 63.100 0.174 0.000 0.780 178 P CB 0.755 32.491 31.700 0.062 0.000 0.898 179 V N 2.333 122.482 119.914 0.392 0.000 2.448 179 V HA 0.167 4.287 4.120 -0.000 0.000 0.295 179 V C 0.087 176.274 176.094 0.154 0.000 1.025 179 V CA -0.454 62.041 62.300 0.325 0.000 0.859 179 V CB 1.031 32.978 31.823 0.206 0.000 0.988 179 V HN 0.578 nan 8.190 nan 0.000 0.431 180 H N 4.166 123.024 119.070 -0.352 0.000 3.109 180 H HA 0.199 4.755 4.556 -0.000 0.000 0.266 180 H C 0.916 176.019 175.328 -0.375 0.000 1.334 180 H CA -0.467 54.987 56.048 -0.991 0.000 1.456 180 H CB 0.848 29.817 29.762 -1.322 0.000 1.587 180 H HN 0.676 nan 8.280 nan 0.000 0.500 181 I N 6.033 126.531 120.570 -0.120 0.000 2.546 181 I HA -0.064 4.106 4.170 -0.000 0.000 0.255 181 I C 0.032 176.239 176.117 0.151 0.000 1.163 181 I CA 0.564 61.922 61.300 0.095 0.000 1.457 181 I CB 0.072 38.199 38.000 0.212 0.000 1.092 181 I HN 0.551 nan 8.210 nan 0.000 0.434 182 W N -0.318 120.867 121.300 -0.192 0.000 3.066 182 W HA 0.585 5.245 4.660 -0.000 0.000 0.330 182 W C -1.320 174.989 176.519 -0.351 0.000 1.253 182 W CA -0.853 56.376 57.345 -0.193 0.000 1.187 182 W CB 0.569 30.005 29.460 -0.041 0.000 1.434 182 W HN -0.121 nan 8.180 nan 0.000 0.572 183 E N 0.415 120.677 120.200 0.104 0.000 2.343 183 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 183 E C 0.141 176.928 176.600 0.311 0.000 0.910 183 E CA -0.452 55.923 56.400 -0.041 0.000 0.757 183 E CB 2.571 32.110 29.700 -0.269 0.000 1.218 183 E HN 0.337 nan 8.360 nan 0.000 0.435 184 S N 1.015 116.909 115.700 0.325 0.000 2.380 184 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 184 S C 1.339 176.030 174.600 0.152 0.000 1.043 184 S CA 1.734 60.108 58.200 0.291 0.000 1.038 184 S CB -0.238 63.100 63.200 0.230 0.000 0.872 184 S HN 0.597 nan 8.310 nan 0.000 0.456 185 S N 0.688 116.449 115.700 0.101 0.000 2.519 185 S HA 0.665 5.135 4.470 -0.000 0.000 0.245 185 S C -0.071 174.554 174.600 0.041 0.000 1.152 185 S CA -0.514 57.723 58.200 0.061 0.000 1.175 185 S CB 0.119 63.349 63.200 0.049 0.000 0.829 185 S HN 0.410 nan 8.310 nan 0.000 0.472 186 A N 0.759 123.610 122.820 0.051 0.000 2.260 186 A HA 0.658 4.978 4.320 -0.000 0.000 0.308 186 A C 0.989 178.584 177.584 0.019 0.000 1.254 186 A CA -0.692 51.361 52.037 0.028 0.000 0.874 186 A CB 0.726 19.747 19.000 0.036 0.000 1.153 186 A HN 0.361 nan 8.150 nan 0.000 0.527 187 V N 2.766 122.681 119.914 0.001 0.000 2.453 187 V HA -0.041 4.079 4.120 -0.000 0.000 0.247 187 V C 0.509 176.592 176.094 -0.019 0.000 1.048 187 V CA 1.526 63.819 62.300 -0.012 0.000 1.049 187 V CB -0.248 31.562 31.823 -0.022 0.000 0.672 187 V HN 0.628 nan 8.190 nan 0.000 0.457 188 V N -0.822 119.083 119.914 -0.016 0.000 2.777 188 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 188 V C -0.658 175.432 176.094 -0.006 0.000 1.112 188 V CA -0.344 61.941 62.300 -0.025 0.000 0.917 188 V CB 1.538 33.337 31.823 -0.040 0.000 1.018 188 V HN 0.208 nan 8.190 nan 0.000 0.426 189 A N 3.260 126.085 122.820 0.009 0.000 2.393 189 A HA 1.042 5.362 4.320 -0.000 0.000 0.306 189 A C -0.349 177.275 177.584 0.066 0.000 1.050 189 A CA -0.071 52.002 52.037 0.060 0.000 0.724 189 A CB 1.999 21.076 19.000 0.128 0.000 1.248 189 A HN 1.628 nan 8.150 nan 0.000 0.424 190 S N 0.429 116.181 115.700 0.087 0.000 2.587 190 S HA 0.878 5.348 4.470 -0.000 0.000 0.269 190 S C -0.883 173.791 174.600 0.123 0.000 1.154 190 S CA -0.568 57.662 58.200 0.049 0.000 0.824 190 S CB 1.102 64.257 63.200 -0.075 0.000 1.118 190 S HN 1.998 nan 8.310 nan 0.000 0.462 191 F N -1.068 118.911 119.950 0.048 0.000 2.711 191 F HA 0.935 5.462 4.527 -0.000 0.000 0.313 191 F C -1.381 174.355 175.800 -0.107 0.000 1.141 191 F CA -0.772 57.149 58.000 -0.130 0.000 0.941 191 F CB 1.210 40.161 39.000 -0.083 0.000 1.349 191 F HN 0.989 nan 8.300 nan 0.000 0.464 192 E N 1.554 121.831 120.200 0.127 0.000 2.347 192 E HA 0.745 5.095 4.350 -0.000 0.000 0.285 192 E C -2.181 174.438 176.600 0.032 0.000 0.925 192 E CA -1.190 55.280 56.400 0.117 0.000 0.779 192 E CB 1.871 31.556 29.700 -0.026 0.000 1.233 192 E HN 1.195 nan 8.360 nan 0.000 0.414 193 A N 2.375 125.280 122.820 0.141 0.000 2.365 193 A HA 0.825 5.145 4.320 -0.000 0.000 0.318 193 A C -0.733 176.936 177.584 0.141 0.000 1.091 193 A CA -0.611 51.490 52.037 0.106 0.000 0.763 193 A CB 2.125 21.006 19.000 -0.198 0.000 1.248 193 A HN 0.539 nan 8.150 nan 0.000 0.442 194 T N 1.742 116.454 114.554 0.262 0.000 2.916 194 T HA 0.712 5.062 4.350 -0.000 0.000 0.298 194 T C -1.159 173.806 174.700 0.441 0.000 1.031 194 T CA -0.159 62.068 62.100 0.211 0.000 0.993 194 T CB 0.875 69.856 68.868 0.189 0.000 1.045 194 T HN 1.109 nan 8.240 nan 0.000 0.454 195 F N -0.609 119.404 119.950 0.106 0.000 2.650 195 F HA 0.693 5.220 4.527 -0.000 0.000 0.310 195 F C -0.440 175.404 175.800 0.075 0.000 1.112 195 F CA -1.125 56.983 58.000 0.181 0.000 0.986 195 F CB 0.825 39.920 39.000 0.158 0.000 1.285 195 F HN 0.523 nan 8.300 nan 0.000 0.440 196 T N 1.323 115.998 114.554 0.201 0.000 2.795 196 T HA 0.789 5.139 4.350 -0.000 0.000 0.282 196 T C -0.849 173.942 174.700 0.151 0.000 0.980 196 T CA -0.476 61.589 62.100 -0.058 0.000 1.012 196 T CB 1.215 70.051 68.868 -0.054 0.000 0.936 196 T HN 0.835 nan 8.240 nan 0.000 0.457 197 F N 1.499 121.518 119.950 0.114 0.000 2.611 197 F HA 0.875 5.402 4.527 -0.000 0.000 0.324 197 F C -1.505 174.380 175.800 0.142 0.000 1.061 197 F CA -2.185 55.920 58.000 0.176 0.000 0.954 197 F CB 1.370 40.516 39.000 0.244 0.000 1.301 197 F HN 0.554 nan 8.300 nan 0.000 0.482 198 L N 3.433 124.894 121.223 0.397 0.000 2.457 198 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 198 L C -1.602 175.467 176.870 0.332 0.000 0.979 198 L CA -1.071 53.953 54.840 0.308 0.000 0.857 198 L CB 1.063 43.232 42.059 0.183 0.000 1.213 198 L HN 0.702 nan 8.230 nan 0.000 0.418 199 I N 4.746 125.552 120.570 0.395 0.000 2.339 199 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 199 I C -0.100 176.140 176.117 0.205 0.000 0.994 199 I CA -0.519 60.955 61.300 0.289 0.000 1.191 199 I CB 1.329 39.528 38.000 0.331 0.000 1.343 199 I HN 0.514 nan 8.210 nan 0.000 0.458 200 K N 4.276 124.761 120.400 0.142 0.000 2.463 200 K HA 0.440 4.760 4.320 -0.000 0.000 0.255 200 K C -1.074 175.571 176.600 0.076 0.000 0.942 200 K CA -0.339 56.007 56.287 0.098 0.000 0.814 200 K CB 2.073 34.625 32.500 0.085 0.000 1.122 200 K HN 0.535 nan 8.250 nan 0.000 0.425 201 S N 3.756 119.490 115.700 0.056 0.000 2.454 201 S HA 0.438 4.908 4.470 -0.000 0.000 0.306 201 S C -1.620 172.997 174.600 0.028 0.000 1.100 201 S CA -1.734 56.493 58.200 0.046 0.000 1.087 201 S CB 1.116 64.340 63.200 0.038 0.000 1.019 201 S HN 0.519 nan 8.310 nan 0.000 0.480 202 P HA 0.084 nan 4.420 nan 0.000 0.217 202 P C -0.050 177.257 177.300 0.012 0.000 1.153 202 P CA 0.556 63.669 63.100 0.022 0.000 0.843 202 P CB -0.249 31.469 31.700 0.030 0.000 0.794 203 D N 0.131 120.547 120.400 0.027 0.000 2.433 203 D HA 0.036 4.676 4.640 -0.000 0.000 0.255 203 D C 1.482 177.746 176.300 -0.059 0.000 1.226 203 D CA -0.187 53.825 54.000 0.020 0.000 1.015 203 D CB -0.065 40.797 40.800 0.105 0.000 1.091 203 D HN -0.043 nan 8.370 nan 0.000 0.527 204 S N -0.905 114.725 115.700 -0.116 0.000 2.392 204 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 204 S C 0.644 174.938 174.600 -0.510 0.000 1.041 204 S CA 0.918 58.916 58.200 -0.338 0.000 1.100 204 S CB -0.989 61.981 63.200 -0.384 0.000 1.029 204 S HN 0.631 nan 8.310 nan 0.000 0.424 205 H N 2.718 121.635 119.070 -0.255 0.000 2.481 205 H HA 0.529 5.085 4.556 -0.000 0.000 0.333 205 H C -2.728 172.459 175.328 -0.236 0.000 1.066 205 H CA -2.218 53.667 56.048 -0.272 0.000 1.209 205 H CB 1.354 30.903 29.762 -0.355 0.000 1.445 205 H HN 0.380 nan 8.280 nan 0.000 0.488 206 P HA 0.440 nan 4.420 nan 0.000 0.281 206 P C -0.948 176.460 177.300 0.180 0.000 1.249 206 P CA -0.463 62.693 63.100 0.094 0.000 0.810 206 P CB 1.751 33.495 31.700 0.074 0.000 1.008 207 A N 1.585 124.508 122.820 0.172 0.000 2.594 207 A HA 0.477 4.796 4.320 -0.000 0.000 0.296 207 A C -0.666 176.981 177.584 0.105 0.000 1.061 207 A CA -0.377 51.760 52.037 0.167 0.000 0.689 207 A CB 0.795 19.846 19.000 0.085 0.000 1.280 207 A HN 0.408 nan 8.150 nan 0.000 0.406 208 D N -0.426 120.026 120.400 0.086 0.000 2.502 208 D HA 0.457 5.097 4.640 -0.000 0.000 0.232 208 D C 0.556 176.924 176.300 0.112 0.000 1.137 208 D CA 1.328 55.392 54.000 0.107 0.000 0.827 208 D CB 1.171 42.007 40.800 0.060 0.000 1.141 208 D HN 1.424 nan 8.370 nan 0.000 0.517 209 G N 0.016 108.868 108.800 0.088 0.000 2.347 209 G HA2 0.112 4.072 3.960 -0.000 0.000 0.477 209 G HA3 0.112 4.072 3.960 -0.000 0.000 0.477 209 G C -1.498 173.412 174.900 0.016 0.000 1.349 209 G CA -0.978 44.167 45.100 0.075 0.000 1.000 209 G HN 0.028 nan 8.290 nan 0.000 0.605 210 I N 0.155 120.710 120.570 -0.025 0.000 2.957 210 I HA 0.839 5.009 4.170 -0.000 0.000 0.310 210 I C 0.401 176.488 176.117 -0.050 0.000 1.063 210 I CA -0.889 60.370 61.300 -0.069 0.000 1.033 210 I CB 2.226 40.153 38.000 -0.121 0.000 1.230 210 I HN 1.330 nan 8.210 nan 0.000 0.447 211 A N 2.826 125.618 122.820 -0.048 0.000 2.540 211 A HA 0.602 4.922 4.320 -0.000 0.000 0.297 211 A C -1.659 175.968 177.584 0.071 0.000 1.056 211 A CA -0.380 51.681 52.037 0.040 0.000 0.700 211 A CB 1.241 20.268 19.000 0.045 0.000 1.280 211 A HN 0.517 nan 8.150 nan 0.000 0.398 212 F N 3.474 123.433 119.950 0.015 0.000 2.408 212 F HA 0.779 5.306 4.527 0.000 0.000 0.344 212 F C -0.730 175.156 175.800 0.144 0.000 1.112 212 F CA -1.290 56.697 58.000 -0.022 0.000 1.096 212 F CB 0.662 39.730 39.000 0.115 0.000 1.129 212 F HN 0.614 nan 8.300 nan 0.000 0.486 213 F N 5.468 124.928 119.950 -0.817 0.000 2.626 213 F HA 0.814 5.341 4.527 -0.000 0.000 0.311 213 F C -1.932 173.470 175.800 -0.663 0.000 1.088 213 F CA -1.712 55.930 58.000 -0.598 0.000 0.949 213 F CB 1.049 39.845 39.000 -0.341 0.000 1.322 213 F HN 0.283 nan 8.300 nan 0.000 0.461 214 I N 2.119 122.496 120.570 -0.321 0.000 2.646 214 I HA 0.728 4.898 4.170 -0.000 0.000 0.299 214 I C -0.592 175.543 176.117 0.029 0.000 1.036 214 I CA -0.604 60.521 61.300 -0.291 0.000 1.074 214 I CB 2.334 40.212 38.000 -0.202 0.000 1.258 214 I HN 0.965 nan 8.210 nan 0.000 0.430 215 S N 3.156 118.876 115.700 0.032 0.000 2.672 215 S HA 0.406 4.876 4.470 -0.000 0.000 0.271 215 S C -1.285 173.363 174.600 0.080 0.000 1.171 215 S CA -1.160 57.108 58.200 0.113 0.000 0.817 215 S CB 1.339 64.671 63.200 0.221 0.000 1.150 215 S HN 0.669 nan 8.310 nan 0.000 0.478 216 N N 0.509 119.256 118.700 0.078 0.000 2.453 216 N HA 0.133 4.873 4.740 -0.000 0.000 0.253 216 N C 1.252 176.791 175.510 0.048 0.000 1.252 216 N CA -0.392 52.700 53.050 0.069 0.000 0.917 216 N CB 0.202 38.724 38.487 0.058 0.000 1.117 216 N HN 0.705 nan 8.380 nan 0.000 0.442 217 I N 0.154 120.747 120.570 0.038 0.000 2.145 217 I HA -0.340 3.830 4.170 -0.000 0.000 0.244 217 I C 1.616 177.719 176.117 -0.022 0.000 1.075 217 I CA 1.921 63.220 61.300 -0.001 0.000 1.332 217 I CB -0.427 37.557 38.000 -0.028 0.000 1.033 217 I HN 0.653 nan 8.210 nan 0.000 0.410 218 D N 0.364 120.753 120.400 -0.018 0.000 2.336 218 D HA -0.047 4.593 4.640 -0.000 0.000 0.229 218 D C 1.002 177.294 176.300 -0.013 0.000 1.061 218 D CA 0.081 54.066 54.000 -0.025 0.000 0.875 218 D CB -0.294 40.490 40.800 -0.027 0.000 0.904 218 D HN 0.145 nan 8.370 nan 0.000 0.525 219 S N 0.171 115.874 115.700 0.005 0.000 2.542 219 S HA 0.164 4.634 4.470 -0.000 0.000 0.287 219 S C 0.175 174.768 174.600 -0.013 0.000 1.315 219 S CA 0.177 58.379 58.200 0.003 0.000 1.037 219 S CB 0.198 63.425 63.200 0.047 0.000 0.822 219 S HN 0.499 nan 8.310 nan 0.000 0.513 220 S N 3.243 118.915 115.700 -0.047 0.000 2.625 220 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 220 S C -0.679 173.860 174.600 -0.102 0.000 1.161 220 S CA -1.060 57.105 58.200 -0.058 0.000 0.820 220 S CB 0.525 63.699 63.200 -0.043 0.000 1.137 220 S HN 0.696 nan 8.310 nan 0.000 0.470 221 I N 2.494 123.005 120.570 -0.099 0.000 2.576 221 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 221 I C -2.093 173.966 176.117 -0.097 0.000 1.126 221 I CA -1.317 59.911 61.300 -0.121 0.000 1.362 221 I CB -0.317 37.624 38.000 -0.099 0.000 1.419 221 I HN 0.429 nan 8.210 nan 0.000 0.533 222 P HA 0.033 nan 4.420 nan 0.000 0.270 222 P C -0.472 176.796 177.300 -0.054 0.000 1.227 222 P CA -0.092 62.965 63.100 -0.071 0.000 0.788 222 P CB 0.464 32.122 31.700 -0.069 0.000 0.926 223 S N 0.343 116.022 115.700 -0.036 0.000 2.545 223 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 223 S C 1.222 175.808 174.600 -0.023 0.000 1.299 223 S CA 0.493 58.675 58.200 -0.030 0.000 1.048 223 S CB 0.331 63.517 63.200 -0.023 0.000 0.938 223 S HN 0.898 nan 8.310 nan 0.000 0.496 224 G N 2.105 110.889 108.800 -0.026 0.000 2.168 224 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 224 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 224 G C 0.619 175.509 174.900 -0.017 0.000 0.997 224 G CA 0.505 45.593 45.100 -0.021 0.000 0.708 224 G HN 1.047 nan 8.290 nan 0.000 0.520 225 S N -0.829 114.855 115.700 -0.026 0.000 2.710 225 S HA 0.418 4.888 4.470 -0.000 0.000 0.224 225 S C 0.892 175.473 174.600 -0.031 0.000 0.948 225 S CA 0.913 59.099 58.200 -0.023 0.000 0.949 225 S CB 0.548 63.713 63.200 -0.059 0.000 0.778 225 S HN 0.932 nan 8.310 nan 0.000 0.498 226 T N 0.638 115.174 114.554 -0.030 0.000 2.849 226 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 226 T C 1.320 176.005 174.700 -0.025 0.000 1.004 226 T CA 0.824 62.904 62.100 -0.034 0.000 1.021 226 T CB 0.253 69.098 68.868 -0.037 0.000 1.013 226 T HN 0.981 nan 8.240 nan 0.000 0.527 227 G N 3.545 112.327 108.800 -0.029 0.000 2.574 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.301 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.301 227 G C 0.874 175.773 174.900 -0.002 0.000 1.166 227 G CA 0.967 46.049 45.100 -0.029 0.000 0.971 227 G HN 1.125 nan 8.290 nan 0.000 0.542 228 R N 1.146 121.650 120.500 0.007 0.000 2.316 228 R HA 0.332 4.672 4.340 -0.000 0.000 0.202 228 R C 2.147 178.489 176.300 0.069 0.000 1.029 228 R CA 1.545 57.673 56.100 0.047 0.000 1.018 228 R CB -0.319 30.014 30.300 0.055 0.000 0.888 228 R HN 0.488 nan 8.270 nan 0.000 0.471 229 L N 1.094 122.356 121.223 0.065 0.000 2.592 229 L HA 0.221 4.561 4.340 -0.000 0.000 0.227 229 L C 0.369 177.317 176.870 0.130 0.000 1.127 229 L CA -0.131 54.786 54.840 0.129 0.000 0.884 229 L CB -0.120 42.005 42.059 0.110 0.000 1.065 229 L HN 0.216 nan 8.230 nan 0.000 0.457 230 L N 1.034 122.290 121.223 0.055 0.000 3.781 230 L HA -0.291 4.049 4.340 -0.000 0.000 0.426 230 L C 1.256 178.063 176.870 -0.106 0.000 1.197 230 L CA 0.421 55.259 54.840 -0.003 0.000 0.907 230 L CB -2.227 39.855 42.059 0.039 0.000 1.812 230 L HN 0.586 nan 8.230 nan 0.000 0.956 231 G N -0.788 107.947 108.800 -0.109 0.000 2.269 231 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.277 231 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.277 231 G C 0.731 175.423 174.900 -0.346 0.000 1.008 231 G CA 0.836 45.824 45.100 -0.186 0.000 0.774 231 G HN 0.539 nan 8.290 nan 0.000 0.511 232 L N -2.732 118.240 121.223 -0.417 0.000 2.717 232 L HA 0.466 4.806 4.340 -0.000 0.000 0.239 232 L C 0.425 176.716 176.870 -0.965 0.000 1.086 232 L CA -0.026 54.313 54.840 -0.835 0.000 0.897 232 L CB 0.313 41.709 42.059 -1.106 0.000 1.214 232 L HN 0.137 nan 8.230 nan 0.000 0.508 233 F N -0.317 119.558 119.950 -0.125 0.000 2.577 233 F HA 0.429 4.956 4.527 -0.000 0.000 0.318 233 F C -1.758 174.002 175.800 -0.066 0.000 1.065 233 F CA -1.909 56.041 58.000 -0.083 0.000 0.929 233 F CB 0.955 39.920 39.000 -0.059 0.000 1.237 233 F HN -0.340 nan 8.300 nan 0.000 0.468 234 P HA 0.031 nan 4.420 nan 0.000 0.222 234 P C -0.671 176.663 177.300 0.057 0.000 1.157 234 P CA 0.995 64.130 63.100 0.059 0.000 0.816 234 P CB 0.466 32.188 31.700 0.038 0.000 0.813 235 D N -1.417 119.027 120.400 0.073 0.000 2.636 235 D HA 0.483 5.123 4.640 -0.000 0.000 0.275 235 D C -0.562 175.742 176.300 0.006 0.000 1.130 235 D CA -1.119 52.899 54.000 0.031 0.000 1.031 235 D CB 0.241 41.050 40.800 0.014 0.000 1.451 235 D HN -0.113 nan 8.370 nan 0.000 0.505 236 A N 0.084 122.889 122.820 -0.025 0.000 2.833 236 A HA 0.296 4.616 4.320 -0.000 0.000 0.293 236 A C -0.234 177.296 177.584 -0.090 0.000 1.338 236 A CA -0.522 51.473 52.037 -0.070 0.000 0.959 236 A CB -1.457 17.516 19.000 -0.044 0.000 1.094 236 A HN 0.479 nan 8.150 nan 0.000 0.569 237 N N 0.000 118.648 118.700 -0.086 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 237 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667