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 1bxh_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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 D N 0.496 120.898 120.400 0.003 0.000 2.388 2 D HA 0.594 5.233 4.640 -0.002 0.000 0.254 2 D C -0.489 175.829 176.300 0.030 0.000 1.111 2 D CA 0.307 54.308 54.000 0.001 0.000 0.993 2 D CB 1.306 42.079 40.800 -0.044 0.000 1.118 2 D HN 0.382 nan 8.370 nan 0.000 0.502 3 T N 1.369 115.948 114.554 0.042 0.000 2.772 3 T HA 0.433 4.782 4.350 -0.002 0.000 0.288 3 T C -0.081 174.660 174.700 0.068 0.000 0.994 3 T CA -0.574 61.570 62.100 0.073 0.000 0.951 3 T CB 0.535 69.456 68.868 0.088 0.000 0.933 3 T HN 0.118 nan 8.240 nan 0.000 0.447 4 I N 3.432 124.056 120.570 0.090 0.000 2.569 4 I HA 0.571 4.739 4.170 -0.002 0.000 0.296 4 I C -0.438 175.765 176.117 0.144 0.000 1.028 4 I CA -1.032 60.309 61.300 0.068 0.000 1.082 4 I CB 2.045 39.978 38.000 -0.111 0.000 1.264 4 I HN 0.294 nan 8.210 nan 0.000 0.429 5 V N 4.420 124.407 119.914 0.122 0.000 2.577 5 V HA 0.863 4.981 4.120 -0.002 0.000 0.303 5 V C -0.193 175.983 176.094 0.137 0.000 1.042 5 V CA -0.413 61.972 62.300 0.141 0.000 0.872 5 V CB 1.814 33.709 31.823 0.120 0.000 0.998 5 V HN 0.951 nan 8.190 nan 0.000 0.423 6 A N 4.178 127.104 122.820 0.175 0.000 2.587 6 A HA 0.907 5.226 4.320 -0.002 0.000 0.293 6 A C -1.534 176.172 177.584 0.204 0.000 1.087 6 A CA -0.579 51.563 52.037 0.175 0.000 0.692 6 A CB 2.237 21.319 19.000 0.138 0.000 1.291 6 A HN 0.621 nan 8.150 nan 0.000 0.407 7 V N 2.382 122.445 119.914 0.249 0.000 2.357 7 V HA 0.408 4.526 4.120 -0.002 0.000 0.284 7 V C -0.139 176.041 176.094 0.145 0.000 1.018 7 V CA -0.337 62.092 62.300 0.216 0.000 0.841 7 V CB 1.134 33.137 31.823 0.300 0.000 0.991 7 V HN 0.975 nan 8.190 nan 0.000 0.437 8 E N 5.285 125.522 120.200 0.061 0.000 2.204 8 E HA 0.643 4.992 4.350 -0.002 0.000 0.276 8 E C -1.393 175.122 176.600 -0.141 0.000 0.974 8 E CA -0.991 55.404 56.400 -0.008 0.000 0.815 8 E CB 1.982 31.689 29.700 0.012 0.000 1.119 8 E HN 0.347 nan 8.360 nan 0.000 0.393 9 L N 3.101 124.201 121.223 -0.206 0.000 2.360 9 L HA 0.223 4.561 4.340 -0.002 0.000 0.265 9 L C -0.576 176.230 176.870 -0.107 0.000 1.066 9 L CA -0.267 54.312 54.840 -0.434 0.000 0.929 9 L CB 0.619 42.288 42.059 -0.651 0.000 1.306 9 L HN 0.608 nan 8.230 nan 0.000 0.434 10 D N 0.718 121.034 120.400 -0.140 0.000 2.339 10 D HA 0.116 4.754 4.640 -0.002 0.000 0.241 10 D C 1.213 177.575 176.300 0.104 0.000 1.183 10 D CA 0.116 54.045 54.000 -0.118 0.000 0.859 10 D CB 1.394 41.873 40.800 -0.534 0.000 1.067 10 D HN 0.577 nan 8.370 nan 0.000 0.484 11 T N 1.181 115.868 114.554 0.221 0.000 3.057 11 T HA 0.007 4.355 4.350 -0.002 0.000 0.254 11 T C 0.627 175.459 174.700 0.219 0.000 1.094 11 T CA 0.149 62.384 62.100 0.225 0.000 1.088 11 T CB -0.071 68.920 68.868 0.205 0.000 0.934 11 T HN 0.335 nan 8.240 nan 0.000 0.497 12 Y N 3.811 124.176 120.300 0.108 0.000 2.328 12 Y HA 0.472 5.021 4.550 -0.002 0.000 0.333 12 Y C -2.825 173.149 175.900 0.123 0.000 0.958 12 Y CA -3.195 54.966 58.100 0.101 0.000 1.167 12 Y CB 2.004 40.538 38.460 0.124 0.000 1.151 12 Y HN -0.050 nan 8.280 nan 0.000 0.470 13 P HA 0.142 nan 4.420 nan 0.000 0.279 13 P C -1.287 175.814 177.300 -0.332 0.000 1.318 13 P CA -0.042 62.893 63.100 -0.275 0.000 0.819 13 P CB 0.340 31.863 31.700 -0.295 0.000 0.927 14 N N 1.741 120.404 118.700 -0.061 0.000 3.234 14 N HA 0.047 4.785 4.740 -0.002 0.000 0.272 14 N C 1.529 177.018 175.510 -0.034 0.000 1.254 14 N CA -0.203 52.863 53.050 0.027 0.000 1.087 14 N CB 0.103 38.681 38.487 0.151 0.000 1.356 14 N HN 0.346 nan 8.380 nan 0.000 0.511 15 T N -2.357 112.141 114.554 -0.093 0.000 2.822 15 T HA -0.270 4.079 4.350 -0.002 0.000 0.270 15 T C 1.250 175.914 174.700 -0.060 0.000 1.064 15 T CA 1.348 63.386 62.100 -0.103 0.000 1.131 15 T CB -0.199 68.602 68.868 -0.112 0.000 0.858 15 T HN 0.484 nan 8.240 nan 0.000 0.483 16 D N 2.050 122.435 120.400 -0.026 0.000 2.392 16 D HA -0.072 4.567 4.640 -0.002 0.000 0.228 16 D C 1.619 177.910 176.300 -0.015 0.000 1.003 16 D CA 0.811 54.804 54.000 -0.012 0.000 0.917 16 D CB -0.350 40.457 40.800 0.012 0.000 0.890 16 D HN 0.804 nan 8.370 nan 0.000 0.532 17 I N -5.774 114.783 120.570 -0.021 0.000 3.994 17 I HA 0.530 4.699 4.170 -0.002 0.000 0.323 17 I C 1.036 177.123 176.117 -0.050 0.000 1.501 17 I CA -0.244 61.038 61.300 -0.028 0.000 1.112 17 I CB 1.160 39.152 38.000 -0.013 0.000 1.254 17 I HN 0.007 nan 8.210 nan 0.000 0.495 18 G N 0.642 109.401 108.800 -0.068 0.000 2.238 18 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 18 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 18 G C -0.228 174.585 174.900 -0.146 0.000 0.996 18 G CA -0.060 44.984 45.100 -0.094 0.000 0.632 18 G HN 0.423 nan 8.290 nan 0.000 0.503 19 D N 2.577 122.889 120.400 -0.147 0.000 2.472 19 D HA 0.414 5.053 4.640 -0.002 0.000 0.237 19 D C -1.687 174.353 176.300 -0.433 0.000 1.141 19 D CA -0.443 53.387 54.000 -0.283 0.000 0.875 19 D CB 0.906 41.627 40.800 -0.132 0.000 1.192 19 D HN 0.186 nan 8.370 nan 0.000 0.450 20 P HA 0.059 nan 4.420 nan 0.000 0.274 20 P C -0.114 176.723 177.300 -0.771 0.000 1.260 20 P CA -0.316 62.309 63.100 -0.793 0.000 0.793 20 P CB 0.418 31.399 31.700 -1.198 0.000 1.048 21 S N -0.139 115.150 115.700 -0.686 0.000 3.324 21 S HA 0.377 4.846 4.470 -0.002 0.000 0.229 21 S C -0.612 173.858 174.600 -0.216 0.000 1.417 21 S CA -0.315 57.669 58.200 -0.359 0.000 1.211 21 S CB -1.451 61.658 63.200 -0.152 0.000 1.157 21 S HN 0.455 nan 8.310 nan 0.000 0.491 22 Y N -4.829 115.437 120.300 -0.057 0.000 2.765 22 Y HA 0.605 5.154 4.550 -0.002 0.000 0.350 22 Y C -3.653 172.349 175.900 0.170 0.000 1.196 22 Y CA -2.830 55.272 58.100 0.004 0.000 1.119 22 Y CB -0.362 38.099 38.460 0.003 0.000 1.368 22 Y HN -0.070 nan 8.280 nan 0.000 0.463 23 P HA 0.155 nan 4.420 nan 0.000 0.264 23 P C -0.762 176.941 177.300 0.671 0.000 1.183 23 P CA 1.004 64.339 63.100 0.390 0.000 0.763 23 P CB 0.174 31.928 31.700 0.091 0.000 0.807 24 H N 1.532 120.903 119.070 0.502 0.000 2.981 24 H HA 0.566 5.121 4.556 -0.002 0.000 0.327 24 H C -0.943 174.559 175.328 0.289 0.000 1.342 24 H CA -1.166 55.150 56.048 0.447 0.000 1.123 24 H CB 0.711 30.643 29.762 0.283 0.000 1.851 24 H HN 0.299 nan 8.280 nan 0.000 0.531 25 I N -0.678 119.982 120.570 0.150 0.000 2.530 25 I HA 0.886 5.055 4.170 -0.002 0.000 0.297 25 I C -0.309 175.853 176.117 0.074 0.000 1.011 25 I CA -0.820 60.432 61.300 -0.080 0.000 1.107 25 I CB 2.150 40.021 38.000 -0.215 0.000 1.285 25 I HN 0.787 nan 8.210 nan 0.000 0.436 26 G N 5.299 114.126 108.800 0.045 0.000 2.695 26 G HA2 0.689 4.648 3.960 -0.002 0.000 0.290 26 G HA3 0.689 4.648 3.960 -0.002 0.000 0.290 26 G C -1.496 173.438 174.900 0.057 0.000 1.410 26 G CA -0.852 44.300 45.100 0.087 0.000 0.844 26 G HN 0.637 nan 8.290 nan 0.000 0.478 27 I N 1.465 122.047 120.570 0.021 0.000 2.355 27 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 27 I C -1.084 175.011 176.117 -0.037 0.000 0.999 27 I CA -0.743 60.569 61.300 0.020 0.000 1.163 27 I CB 1.820 39.825 38.000 0.009 0.000 1.316 27 I HN 0.219 nan 8.210 nan 0.000 0.454 28 D N 7.936 128.366 120.400 0.050 0.000 2.303 28 D HA 0.382 5.021 4.640 -0.002 0.000 0.236 28 D C -0.277 176.078 176.300 0.091 0.000 1.068 28 D CA -0.232 53.796 54.000 0.046 0.000 0.830 28 D CB 2.392 43.286 40.800 0.157 0.000 1.109 28 D HN 0.170 nan 8.370 nan 0.000 0.496 29 I N 2.448 123.032 120.570 0.022 0.000 2.371 29 I HA 0.110 4.279 4.170 -0.002 0.000 0.282 29 I C 0.902 177.060 176.117 0.068 0.000 1.031 29 I CA -0.455 60.892 61.300 0.078 0.000 1.180 29 I CB 0.454 38.503 38.000 0.081 0.000 1.336 29 I HN 0.415 nan 8.210 nan 0.000 0.467 30 K N 1.857 122.355 120.400 0.164 0.000 3.130 30 K HA -0.201 4.117 4.320 -0.002 0.000 0.282 30 K C 0.202 176.799 176.600 -0.006 0.000 1.145 30 K CA 0.880 57.279 56.287 0.186 0.000 0.831 30 K CB -0.884 31.681 32.500 0.108 0.000 1.226 30 K HN 0.633 nan 8.250 nan 0.000 0.478 31 S N -0.750 114.741 115.700 -0.348 0.000 2.542 31 S HA 0.276 4.744 4.470 -0.002 0.000 0.276 31 S C 0.162 174.038 174.600 -1.207 0.000 1.148 31 S CA -0.342 57.376 58.200 -0.804 0.000 0.886 31 S CB 2.264 65.253 63.200 -0.352 0.000 1.109 31 S HN 0.087 nan 8.310 nan 0.000 0.458 32 V N 4.255 123.333 119.914 -1.393 0.000 3.141 32 V HA 0.218 4.336 4.120 -0.002 0.000 0.265 32 V C 0.941 176.861 176.094 -0.291 0.000 1.126 32 V CA 1.249 63.114 62.300 -0.726 0.000 1.141 32 V CB -0.598 31.037 31.823 -0.313 0.000 0.743 32 V HN 0.712 nan 8.190 nan 0.000 0.492 33 R N 1.527 121.854 120.500 -0.287 0.000 2.608 33 R HA 0.262 4.601 4.340 -0.002 0.000 0.277 33 R C 0.511 176.724 176.300 -0.145 0.000 1.341 33 R CA -0.070 55.933 56.100 -0.162 0.000 1.199 33 R CB 0.270 30.484 30.300 -0.144 0.000 1.156 33 R HN 0.365 nan 8.270 nan 0.000 0.558 34 S N 2.648 118.290 115.700 -0.096 0.000 2.599 34 S HA -0.074 4.394 4.470 -0.002 0.000 0.303 34 S C 1.210 175.726 174.600 -0.141 0.000 1.267 34 S CA 0.068 58.214 58.200 -0.090 0.000 1.055 34 S CB 0.523 63.717 63.200 -0.011 0.000 0.790 34 S HN 0.446 nan 8.310 nan 0.000 0.500 35 K N 1.630 121.884 120.400 -0.244 0.000 2.288 35 K HA 0.116 4.435 4.320 -0.002 0.000 0.201 35 K C 0.569 176.999 176.600 -0.283 0.000 1.048 35 K CA 0.940 57.020 56.287 -0.345 0.000 0.956 35 K CB -0.004 32.022 32.500 -0.789 0.000 0.746 35 K HN 0.571 nan 8.250 nan 0.000 0.461 36 K N 0.279 120.546 120.400 -0.221 0.000 2.569 36 K HA 0.128 4.446 4.320 -0.002 0.000 0.259 36 K C -1.266 175.335 176.600 0.002 0.000 0.932 36 K CA -0.249 55.995 56.287 -0.071 0.000 0.833 36 K CB 1.628 34.119 32.500 -0.015 0.000 1.340 36 K HN 0.031 nan 8.250 nan 0.000 0.429 37 T N -0.613 113.972 114.554 0.052 0.000 2.888 37 T HA 0.932 5.280 4.350 -0.002 0.000 0.288 37 T C -1.016 173.775 174.700 0.152 0.000 1.063 37 T CA -0.877 61.297 62.100 0.122 0.000 1.010 37 T CB 1.907 70.848 68.868 0.122 0.000 1.214 37 T HN 0.615 nan 8.240 nan 0.000 0.533 38 A N 0.855 123.807 122.820 0.220 0.000 2.520 38 A HA 0.699 5.018 4.320 -0.002 0.000 0.298 38 A C -0.509 177.277 177.584 0.336 0.000 1.051 38 A CA -1.003 51.166 52.037 0.220 0.000 0.690 38 A CB 1.463 20.556 19.000 0.155 0.000 1.281 38 A HN 1.062 nan 8.150 nan 0.000 0.402 39 K N 0.992 121.571 120.400 0.299 0.000 2.448 39 K HA 0.207 4.526 4.320 -0.002 0.000 0.278 39 K C -1.103 175.696 176.600 0.332 0.000 1.009 39 K CA 0.166 56.617 56.287 0.275 0.000 0.995 39 K CB 0.444 32.819 32.500 -0.208 0.000 0.917 39 K HN 0.666 nan 8.250 nan 0.000 0.481 40 W N 5.764 127.166 121.300 0.171 0.000 2.554 40 W HA 0.311 4.970 4.660 -0.002 0.000 0.324 40 W C -1.168 175.435 176.519 0.140 0.000 1.018 40 W CA -1.055 56.377 57.345 0.145 0.000 1.243 40 W CB 0.787 30.338 29.460 0.151 0.000 1.345 40 W HN 0.500 nan 8.180 nan 0.000 0.441 41 N N 7.370 126.088 118.700 0.031 0.000 2.895 41 N HA 0.007 4.745 4.740 -0.002 0.000 0.277 41 N C 0.490 175.779 175.510 -0.368 0.000 1.185 41 N CA -0.018 52.945 53.050 -0.144 0.000 1.106 41 N CB 0.308 38.780 38.487 -0.025 0.000 1.422 41 N HN 0.452 nan 8.380 nan 0.000 0.521 42 M N 1.239 120.316 119.600 -0.872 0.000 2.250 42 M HA -0.050 4.429 4.480 -0.002 0.000 0.337 42 M C -0.378 175.669 176.300 -0.423 0.000 1.161 42 M CA 0.835 55.548 55.300 -0.979 0.000 1.088 42 M CB 0.261 32.059 32.600 -1.338 0.000 1.639 42 M HN 0.329 nan 8.290 nan 0.000 0.447 43 Q N 3.750 123.300 119.800 -0.416 0.000 2.363 43 Q HA 0.270 4.609 4.340 -0.002 0.000 0.265 43 Q C -0.605 175.222 176.000 -0.288 0.000 1.032 43 Q CA -0.635 54.873 55.803 -0.491 0.000 0.746 43 Q CB 1.040 29.238 28.738 -0.900 0.000 1.237 43 Q HN 0.620 nan 8.270 nan 0.000 0.475 44 N N 1.085 119.692 118.700 -0.156 0.000 2.357 44 N HA -0.064 4.675 4.740 -0.002 0.000 0.257 44 N C 0.953 176.434 175.510 -0.049 0.000 1.250 44 N CA 2.077 55.093 53.050 -0.058 0.000 0.862 44 N CB 0.700 39.162 38.487 -0.042 0.000 1.066 44 N HN 0.935 nan 8.380 nan 0.000 0.468 45 G N 2.483 111.291 108.800 0.013 0.000 2.205 45 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.261 45 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.261 45 G C -0.046 174.862 174.900 0.014 0.000 0.980 45 G CA 0.445 45.556 45.100 0.018 0.000 0.632 45 G HN 0.624 nan 8.290 nan 0.000 0.533 46 K N 0.122 120.513 120.400 -0.016 0.000 2.156 46 K HA 0.616 4.935 4.320 -0.002 0.000 0.254 46 K C 0.187 176.878 176.600 0.152 0.000 0.950 46 K CA -0.901 55.383 56.287 -0.006 0.000 0.849 46 K CB 2.666 35.054 32.500 -0.188 0.000 1.100 46 K HN 0.002 nan 8.250 nan 0.000 0.434 47 V N 2.157 122.138 119.914 0.113 0.000 2.508 47 V HA 0.237 4.356 4.120 -0.002 0.000 0.281 47 V C 0.693 176.768 176.094 -0.033 0.000 1.041 47 V CA 0.019 62.331 62.300 0.020 0.000 1.016 47 V CB 0.901 32.723 31.823 -0.002 0.000 0.984 47 V HN 0.954 nan 8.190 nan 0.000 0.478 48 G N 3.324 111.748 108.800 -0.625 0.000 2.685 48 G HA2 0.724 4.683 3.960 -0.002 0.000 0.298 48 G HA3 0.724 4.683 3.960 -0.002 0.000 0.298 48 G C -0.844 173.430 174.900 -1.043 0.000 1.277 48 G CA -0.500 43.977 45.100 -1.039 0.000 0.986 48 G HN 0.579 nan 8.290 nan 0.000 0.487 49 T N -0.329 113.860 114.554 -0.607 0.000 2.893 49 T HA 0.708 5.057 4.350 -0.002 0.000 0.293 49 T C -0.411 174.053 174.700 -0.392 0.000 1.027 49 T CA -0.139 61.700 62.100 -0.435 0.000 0.988 49 T CB 1.772 70.434 68.868 -0.344 0.000 1.043 49 T HN 1.022 nan 8.240 nan 0.000 0.461 50 A N 2.468 124.900 122.820 -0.648 0.000 2.365 50 A HA 0.771 5.090 4.320 -0.002 0.000 0.318 50 A C -1.158 175.994 177.584 -0.720 0.000 1.091 50 A CA -0.729 50.893 52.037 -0.691 0.000 0.763 50 A CB 0.974 19.303 19.000 -1.118 0.000 1.248 50 A HN 0.889 nan 8.150 nan 0.000 0.442 51 H N 1.619 120.565 119.070 -0.206 0.000 2.658 51 H HA 0.520 5.075 4.556 -0.002 0.000 0.337 51 H C -1.461 173.826 175.328 -0.068 0.000 1.009 51 H CA -0.291 55.688 56.048 -0.114 0.000 1.231 51 H CB 1.595 31.307 29.762 -0.083 0.000 1.508 51 H HN 0.485 nan 8.280 nan 0.000 0.517 52 I N 4.784 125.397 120.570 0.072 0.000 2.509 52 I HA 0.359 4.527 4.170 -0.002 0.000 0.293 52 I C 0.224 176.386 176.117 0.075 0.000 1.020 52 I CA -0.522 60.839 61.300 0.101 0.000 1.088 52 I CB 1.809 39.891 38.000 0.137 0.000 1.267 52 I HN 0.438 nan 8.210 nan 0.000 0.430 53 I N 2.653 123.231 120.570 0.013 0.000 2.994 53 I HA 0.724 4.892 4.170 -0.002 0.000 0.306 53 I C -1.759 174.224 176.117 -0.223 0.000 1.195 53 I CA -1.075 60.136 61.300 -0.148 0.000 1.001 53 I CB 2.626 40.556 38.000 -0.115 0.000 1.244 53 I HN 0.605 nan 8.210 nan 0.000 0.437 54 Y N 3.384 123.314 120.300 -0.617 0.000 2.521 54 Y HA 0.492 5.041 4.550 -0.002 0.000 0.326 54 Y C -2.083 173.567 175.900 -0.417 0.000 1.176 54 Y CA -0.694 57.075 58.100 -0.551 0.000 1.079 54 Y CB 1.722 39.680 38.460 -0.836 0.000 1.341 54 Y HN 0.962 nan 8.280 nan 0.000 0.456 55 N N 0.571 118.669 118.700 -1.003 0.000 2.277 55 N HA 0.354 5.093 4.740 -0.002 0.000 0.286 55 N C -0.425 174.568 175.510 -0.862 0.000 1.140 55 N CA -0.264 52.383 53.050 -0.672 0.000 0.799 55 N CB 1.871 40.141 38.487 -0.361 0.000 1.596 55 N HN 0.445 nan 8.380 nan 0.000 0.473 56 S N -0.102 115.353 115.700 -0.409 0.000 2.515 56 S HA -0.074 4.394 4.470 -0.002 0.000 0.231 56 S C 1.276 175.760 174.600 -0.194 0.000 0.987 56 S CA 0.612 58.679 58.200 -0.222 0.000 0.936 56 S CB -0.454 62.737 63.200 -0.016 0.000 0.766 56 S HN 0.371 nan 8.310 nan 0.000 0.528 57 V N 2.714 122.504 119.914 -0.206 0.000 2.283 57 V HA -0.104 4.015 4.120 -0.002 0.000 0.243 57 V C 2.235 178.233 176.094 -0.161 0.000 1.039 57 V CA 2.037 64.246 62.300 -0.150 0.000 1.016 57 V CB -0.574 31.171 31.823 -0.131 0.000 0.650 57 V HN 0.472 nan 8.190 nan 0.000 0.449 58 D N -0.422 119.851 120.400 -0.211 0.000 2.289 58 D HA -0.010 4.629 4.640 -0.002 0.000 0.207 58 D C 0.783 176.970 176.300 -0.188 0.000 0.966 58 D CA 0.216 54.107 54.000 -0.181 0.000 0.868 58 D CB -0.140 40.552 40.800 -0.180 0.000 0.943 58 D HN 0.439 nan 8.370 nan 0.000 0.514 59 K N 0.348 120.573 120.400 -0.292 0.000 3.419 59 K HA -0.231 4.088 4.320 -0.002 0.000 0.272 59 K C 0.054 176.626 176.600 -0.047 0.000 0.973 59 K CA 0.279 56.466 56.287 -0.167 0.000 0.749 59 K CB -1.243 31.233 32.500 -0.040 0.000 1.403 59 K HN 0.119 nan 8.250 nan 0.000 0.456 60 R N 1.328 121.747 120.500 -0.135 0.000 2.502 60 R HA 0.337 4.676 4.340 -0.002 0.000 0.298 60 R C -1.435 174.960 176.300 0.160 0.000 1.018 60 R CA -0.896 55.215 56.100 0.018 0.000 0.899 60 R CB 0.950 31.215 30.300 -0.058 0.000 1.181 60 R HN 0.175 nan 8.270 nan 0.000 0.444 61 L N 3.225 124.636 121.223 0.313 0.000 2.257 61 L HA 0.516 4.854 4.340 -0.002 0.000 0.290 61 L C -1.151 175.846 176.870 0.212 0.000 1.044 61 L CA 0.491 55.532 54.840 0.335 0.000 0.810 61 L CB 1.551 43.822 42.059 0.354 0.000 1.193 61 L HN 0.561 nan 8.230 nan 0.000 0.425 62 S N 3.420 119.206 115.700 0.143 0.000 2.566 62 S HA 0.977 5.446 4.470 -0.002 0.000 0.298 62 S C -0.847 173.814 174.600 0.101 0.000 1.083 62 S CA -0.390 57.873 58.200 0.105 0.000 0.978 62 S CB 1.871 65.101 63.200 0.050 0.000 1.073 62 S HN 0.931 nan 8.310 nan 0.000 0.491 63 A N 1.320 124.190 122.820 0.084 0.000 2.486 63 A HA 0.822 5.141 4.320 -0.002 0.000 0.300 63 A C -1.562 176.040 177.584 0.030 0.000 1.048 63 A CA -0.622 51.453 52.037 0.063 0.000 0.696 63 A CB 1.352 20.392 19.000 0.068 0.000 1.278 63 A HN 0.614 nan 8.150 nan 0.000 0.405 64 V N 1.870 121.798 119.914 0.023 0.000 2.623 64 V HA 0.570 4.689 4.120 -0.002 0.000 0.304 64 V C -0.695 175.381 176.094 -0.030 0.000 1.054 64 V CA -0.512 61.801 62.300 0.021 0.000 0.882 64 V CB 1.667 33.529 31.823 0.064 0.000 1.002 64 V HN 0.765 nan 8.190 nan 0.000 0.424 65 V N 3.906 123.772 119.914 -0.080 0.000 2.604 65 V HA 0.922 5.040 4.120 -0.002 0.000 0.305 65 V C -0.086 175.987 176.094 -0.036 0.000 1.043 65 V CA -0.236 61.977 62.300 -0.144 0.000 0.888 65 V CB 2.080 33.683 31.823 -0.367 0.000 0.995 65 V HN 1.078 nan 8.190 nan 0.000 0.429 66 S N 3.397 119.045 115.700 -0.087 0.000 2.615 66 S HA 0.807 5.276 4.470 -0.002 0.000 0.269 66 S C -1.821 172.651 174.600 -0.214 0.000 1.161 66 S CA -0.780 57.396 58.200 -0.041 0.000 0.817 66 S CB 1.701 64.927 63.200 0.045 0.000 1.131 66 S HN 0.399 nan 8.310 nan 0.000 0.467 67 Y N 0.097 120.462 120.300 0.109 0.000 2.524 67 Y HA 0.649 5.197 4.550 -0.002 0.000 0.344 67 Y C -2.550 173.372 175.900 0.036 0.000 1.012 67 Y CA -2.132 55.999 58.100 0.053 0.000 1.068 67 Y CB 1.235 39.736 38.460 0.068 0.000 1.249 67 Y HN 0.499 nan 8.280 nan 0.000 0.468 68 P HA 0.025 nan 4.420 nan 0.000 0.264 68 P C -0.946 176.414 177.300 0.100 0.000 1.183 68 P CA 0.318 63.483 63.100 0.108 0.000 0.763 68 P CB 0.199 31.947 31.700 0.079 0.000 0.807 69 N N 0.620 119.363 118.700 0.073 0.000 2.607 69 N HA -0.002 4.736 4.740 -0.002 0.000 0.285 69 N C -0.756 174.797 175.510 0.072 0.000 1.151 69 N CA 1.556 54.641 53.050 0.059 0.000 0.749 69 N CB -1.136 37.375 38.487 0.040 0.000 0.923 69 N HN 0.612 nan 8.380 nan 0.000 0.552 70 A N 0.365 123.239 122.820 0.090 0.000 2.581 70 A HA 0.426 4.745 4.320 -0.002 0.000 0.294 70 A C -1.313 176.339 177.584 0.114 0.000 1.035 70 A CA -0.966 51.135 52.037 0.106 0.000 0.684 70 A CB 1.055 20.151 19.000 0.159 0.000 1.282 70 A HN 0.170 nan 8.150 nan 0.000 0.417 71 D N 1.715 122.177 120.400 0.104 0.000 2.382 71 D HA 0.409 5.048 4.640 -0.002 0.000 0.240 71 D C 0.640 177.024 176.300 0.141 0.000 1.146 71 D CA 1.018 55.078 54.000 0.099 0.000 0.897 71 D CB 1.109 41.957 40.800 0.081 0.000 1.197 71 D HN 0.707 nan 8.370 nan 0.000 0.432 72 S N -0.563 115.208 115.700 0.119 0.000 2.537 72 S HA 0.706 5.174 4.470 -0.002 0.000 0.301 72 S C -0.400 174.278 174.600 0.129 0.000 1.092 72 S CA -1.050 57.229 58.200 0.132 0.000 1.048 72 S CB 1.997 65.250 63.200 0.089 0.000 1.053 72 S HN 0.501 nan 8.310 nan 0.000 0.501 73 A N 2.162 125.075 122.820 0.154 0.000 2.309 73 A HA 0.729 5.048 4.320 -0.002 0.000 0.298 73 A C 0.140 177.763 177.584 0.065 0.000 1.165 73 A CA -0.538 51.581 52.037 0.136 0.000 0.821 73 A CB 0.400 19.526 19.000 0.210 0.000 1.102 73 A HN 0.828 nan 8.150 nan 0.000 0.500 74 T N 0.792 115.386 114.554 0.067 0.000 2.900 74 T HA 0.632 4.980 4.350 -0.002 0.000 0.295 74 T C -1.208 173.530 174.700 0.063 0.000 1.044 74 T CA -0.433 61.698 62.100 0.050 0.000 0.995 74 T CB 1.620 70.516 68.868 0.046 0.000 1.072 74 T HN 1.196 nan 8.240 nan 0.000 0.473 75 V N 1.656 121.608 119.914 0.064 0.000 2.891 75 V HA 0.758 4.877 4.120 -0.002 0.000 0.304 75 V C -1.434 174.722 176.094 0.103 0.000 1.171 75 V CA -0.252 62.100 62.300 0.086 0.000 0.943 75 V CB 2.341 34.216 31.823 0.086 0.000 1.037 75 V HN 0.967 nan 8.190 nan 0.000 0.427 76 S N 4.717 120.493 115.700 0.127 0.000 2.627 76 S HA 0.891 5.360 4.470 -0.002 0.000 0.283 76 S C -1.910 172.840 174.600 0.251 0.000 1.127 76 S CA -0.526 57.766 58.200 0.153 0.000 0.863 76 S CB 2.044 65.302 63.200 0.096 0.000 1.121 76 S HN 0.977 nan 8.310 nan 0.000 0.479 77 Y N 0.966 121.311 120.300 0.075 0.000 2.436 77 Y HA 0.278 4.826 4.550 -0.002 0.000 0.327 77 Y C -1.882 174.068 175.900 0.084 0.000 1.138 77 Y CA -0.873 57.271 58.100 0.074 0.000 1.042 77 Y CB 1.151 39.662 38.460 0.084 0.000 1.302 77 Y HN 0.588 nan 8.280 nan 0.000 0.439 78 D N 4.895 124.981 120.400 -0.523 0.000 2.343 78 D HA 0.425 5.063 4.640 -0.002 0.000 0.255 78 D C -0.965 175.057 176.300 -0.463 0.000 1.187 78 D CA 0.509 54.290 54.000 -0.366 0.000 0.875 78 D CB 1.905 42.531 40.800 -0.291 0.000 1.136 78 D HN 0.374 nan 8.370 nan 0.000 0.469 79 V N 2.430 122.286 119.914 -0.097 0.000 2.950 79 V HA 0.132 4.250 4.120 -0.002 0.000 0.295 79 V C -1.773 174.398 176.094 0.127 0.000 1.297 79 V CA -0.854 61.456 62.300 0.016 0.000 0.962 79 V CB 2.505 34.436 31.823 0.180 0.000 1.081 79 V HN 0.391 nan 8.190 nan 0.000 0.432 80 D N 5.548 125.985 120.400 0.061 0.000 2.396 80 D HA 0.322 4.960 4.640 -0.002 0.000 0.225 80 D C 1.169 177.470 176.300 0.002 0.000 1.121 80 D CA -0.217 53.819 54.000 0.060 0.000 0.853 80 D CB 1.551 42.334 40.800 -0.028 0.000 1.043 80 D HN 0.636 nan 8.370 nan 0.000 0.500 81 L N 2.695 123.929 121.223 0.018 0.000 2.353 81 L HA -0.131 4.207 4.340 -0.002 0.000 0.220 81 L C 1.633 178.342 176.870 -0.267 0.000 1.133 81 L CA 0.604 55.393 54.840 -0.085 0.000 0.798 81 L CB -0.092 41.885 42.059 -0.137 0.000 0.922 81 L HN 0.362 nan 8.230 nan 0.000 0.445 82 D N 0.494 120.578 120.400 -0.525 0.000 2.117 82 D HA -0.160 4.478 4.640 -0.002 0.000 0.197 82 D C 1.554 177.457 176.300 -0.662 0.000 0.987 82 D CA 1.170 54.444 54.000 -1.210 0.000 0.829 82 D CB -0.188 40.023 40.800 -0.981 0.000 0.961 82 D HN 0.421 nan 8.370 nan 0.000 0.460 83 N N 0.201 118.716 118.700 -0.309 0.000 2.467 83 N HA -0.037 4.702 4.740 -0.002 0.000 0.184 83 N C 1.553 177.041 175.510 -0.036 0.000 1.106 83 N CA 0.182 53.149 53.050 -0.139 0.000 0.892 83 N CB 0.903 39.340 38.487 -0.084 0.000 0.969 83 N HN 0.141 nan 8.380 nan 0.000 0.454 84 V N -0.115 119.791 119.914 -0.014 0.000 3.219 84 V HA 0.239 4.358 4.120 -0.002 0.000 0.240 84 V C 0.744 176.912 176.094 0.122 0.000 1.222 84 V CA 0.397 62.734 62.300 0.061 0.000 1.181 84 V CB 0.637 32.501 31.823 0.068 0.000 0.941 84 V HN 0.012 nan 8.190 nan 0.000 0.471 85 L N 2.026 123.358 121.223 0.182 0.000 2.330 85 L HA 0.504 4.843 4.340 -0.002 0.000 0.271 85 L C -2.328 174.820 176.870 0.464 0.000 1.013 85 L CA -1.901 53.103 54.840 0.274 0.000 0.816 85 L CB 1.813 44.030 42.059 0.264 0.000 1.287 85 L HN 0.046 nan 8.230 nan 0.000 0.435 86 P HA 0.002 nan 4.420 nan 0.000 0.273 86 P C 0.064 177.441 177.300 0.129 0.000 1.250 86 P CA -0.230 63.036 63.100 0.277 0.000 0.793 86 P CB 0.935 32.731 31.700 0.161 0.000 1.011 87 E N 0.059 120.082 120.200 -0.295 0.000 2.153 87 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 87 E C -0.311 175.911 176.600 -0.629 0.000 0.988 87 E CA 0.991 56.772 56.400 -1.032 0.000 0.811 87 E CB 0.032 29.185 29.700 -0.913 0.000 0.746 87 E HN 0.410 nan 8.360 nan 0.000 0.466 88 W N 0.283 121.460 121.300 -0.206 0.000 2.573 88 W HA 0.395 5.054 4.660 -0.002 0.000 0.326 88 W C -0.410 176.078 176.519 -0.051 0.000 1.049 88 W CA -0.777 56.495 57.345 -0.122 0.000 1.220 88 W CB 1.527 30.888 29.460 -0.165 0.000 1.373 88 W HN -0.196 nan 8.180 nan 0.000 0.507 89 V N 0.011 120.037 119.914 0.187 0.000 3.165 89 V HA 0.686 4.804 4.120 -0.002 0.000 0.309 89 V C -0.848 175.292 176.094 0.078 0.000 1.267 89 V CA -1.794 60.569 62.300 0.105 0.000 1.067 89 V CB 2.176 34.031 31.823 0.052 0.000 1.082 89 V HN 0.534 nan 8.190 nan 0.000 0.451 90 R N 0.126 120.626 120.500 0.000 0.000 2.740 90 R HA 0.825 5.164 4.340 -0.002 0.000 0.282 90 R C -1.208 174.982 176.300 -0.185 0.000 0.969 90 R CA -0.537 55.534 56.100 -0.048 0.000 0.918 90 R CB 2.303 32.570 30.300 -0.054 0.000 1.175 90 R HN 1.023 nan 8.270 nan 0.000 0.464 91 V N -0.983 118.799 119.914 -0.219 0.000 2.667 91 V HA 1.010 5.128 4.120 -0.002 0.000 0.308 91 V C 0.012 175.916 176.094 -0.316 0.000 1.048 91 V CA -0.407 61.654 62.300 -0.398 0.000 0.928 91 V CB 1.630 33.205 31.823 -0.415 0.000 1.004 91 V HN 0.914 nan 8.190 nan 0.000 0.444 92 G N 2.428 110.712 108.800 -0.861 0.000 2.606 92 G HA2 0.640 4.599 3.960 -0.002 0.000 0.300 92 G HA3 0.640 4.599 3.960 -0.002 0.000 0.300 92 G C -1.935 172.390 174.900 -0.957 0.000 1.360 92 G CA -1.029 43.608 45.100 -0.771 0.000 0.783 92 G HN 0.868 nan 8.290 nan 0.000 0.484 93 L N 0.539 121.379 121.223 -0.638 0.000 2.362 93 L HA 0.778 5.116 4.340 -0.002 0.000 0.271 93 L C 0.011 176.839 176.870 -0.071 0.000 1.002 93 L CA -0.844 53.716 54.840 -0.467 0.000 0.818 93 L CB 2.193 43.755 42.059 -0.828 0.000 1.298 93 L HN 0.565 nan 8.230 nan 0.000 0.420 94 S N 1.507 117.190 115.700 -0.027 0.000 2.569 94 S HA 0.956 5.424 4.470 -0.002 0.000 0.280 94 S C -1.207 173.320 174.600 -0.122 0.000 1.111 94 S CA -0.182 57.972 58.200 -0.077 0.000 0.887 94 S CB 1.998 65.074 63.200 -0.207 0.000 1.095 94 S HN 0.795 nan 8.310 nan 0.000 0.476 95 A N 1.715 124.467 122.820 -0.113 0.000 2.602 95 A HA 0.941 5.260 4.320 -0.002 0.000 0.290 95 A C -0.663 176.881 177.584 -0.068 0.000 1.114 95 A CA -0.248 51.741 52.037 -0.080 0.000 0.683 95 A CB 1.222 20.183 19.000 -0.065 0.000 1.281 95 A HN 1.795 nan 8.150 nan 0.000 0.416 96 S N -0.941 114.736 115.700 -0.038 0.000 2.643 96 S HA 0.913 5.382 4.470 -0.002 0.000 0.270 96 S C -0.641 173.952 174.600 -0.011 0.000 1.166 96 S CA 0.129 58.309 58.200 -0.033 0.000 0.815 96 S CB 1.342 64.519 63.200 -0.039 0.000 1.139 96 S HN 2.332 nan 8.310 nan 0.000 0.472 97 T N -2.184 112.359 114.554 -0.020 0.000 2.894 97 T HA 0.864 5.212 4.350 -0.002 0.000 0.309 97 T C 0.284 174.956 174.700 -0.046 0.000 1.208 97 T CA -0.226 61.864 62.100 -0.017 0.000 1.016 97 T CB 1.165 70.028 68.868 -0.008 0.000 1.192 97 T HN 1.397 nan 8.240 nan 0.000 0.491 98 G N 0.257 109.012 108.800 -0.075 0.000 3.364 98 G HA2 0.479 4.438 3.960 -0.002 0.000 0.191 98 G HA3 0.479 4.438 3.960 -0.002 0.000 0.191 98 G C 0.506 175.311 174.900 -0.158 0.000 1.352 98 G CA -0.162 44.870 45.100 -0.114 0.000 0.758 98 G HN 0.754 nan 8.290 nan 0.000 0.730 99 L N -0.586 120.482 121.223 -0.259 0.000 2.093 99 L HA 0.300 4.639 4.340 -0.002 0.000 0.208 99 L C 0.368 176.975 176.870 -0.439 0.000 1.085 99 L CA 0.947 55.556 54.840 -0.386 0.000 0.755 99 L CB -0.595 41.128 42.059 -0.560 0.000 0.904 99 L HN 0.305 nan 8.230 nan 0.000 0.435 100 Y N 0.614 120.816 120.300 -0.163 0.000 2.453 100 Y HA 0.514 5.063 4.550 -0.002 0.000 0.326 100 Y C 0.508 176.358 175.900 -0.082 0.000 1.186 100 Y CA -1.151 56.882 58.100 -0.112 0.000 1.200 100 Y CB 0.836 39.229 38.460 -0.111 0.000 1.247 100 Y HN -0.002 nan 8.280 nan 0.000 0.482 101 K N 0.665 121.150 120.400 0.142 0.000 2.213 101 K HA 0.759 5.077 4.320 -0.002 0.000 0.254 101 K C -1.400 175.252 176.600 0.087 0.000 1.062 101 K CA -0.861 55.473 56.287 0.078 0.000 0.884 101 K CB 2.570 35.094 32.500 0.041 0.000 1.437 101 K HN 0.852 nan 8.250 nan 0.000 0.464 102 E N -1.035 119.207 120.200 0.070 0.000 2.411 102 E HA 0.195 4.543 4.350 -0.002 0.000 0.279 102 E C -1.355 175.287 176.600 0.070 0.000 1.132 102 E CA -0.962 55.486 56.400 0.079 0.000 0.876 102 E CB 0.612 30.373 29.700 0.101 0.000 1.335 102 E HN 0.688 nan 8.360 nan 0.000 0.436 103 T N -0.816 113.786 114.554 0.081 0.000 2.909 103 T HA 0.484 4.833 4.350 -0.002 0.000 0.286 103 T C -0.280 174.480 174.700 0.099 0.000 1.002 103 T CA -0.718 61.427 62.100 0.075 0.000 1.074 103 T CB 0.372 69.288 68.868 0.079 0.000 0.984 103 T HN 0.498 nan 8.240 nan 0.000 0.495 104 N N 1.321 120.066 118.700 0.074 0.000 2.886 104 N HA 0.272 5.011 4.740 -0.002 0.000 0.285 104 N C -1.034 174.518 175.510 0.070 0.000 1.706 104 N CA -0.550 52.548 53.050 0.081 0.000 0.904 104 N CB 1.012 39.515 38.487 0.027 0.000 1.224 104 N HN 0.590 nan 8.380 nan 0.000 0.488 105 T N 1.417 116.044 114.554 0.122 0.000 2.780 105 T HA 0.300 4.648 4.350 -0.002 0.000 0.294 105 T C 0.190 174.986 174.700 0.160 0.000 0.949 105 T CA -0.141 62.022 62.100 0.104 0.000 1.074 105 T CB 0.928 69.863 68.868 0.113 0.000 0.910 105 T HN 0.117 nan 8.240 nan 0.000 0.501 106 I N 4.712 125.331 120.570 0.083 0.000 2.330 106 I HA 0.216 4.385 4.170 -0.002 0.000 0.289 106 I C 0.433 176.703 176.117 0.256 0.000 1.001 106 I CA -0.641 60.755 61.300 0.161 0.000 1.193 106 I CB 1.365 39.359 38.000 -0.010 0.000 1.345 106 I HN 0.525 nan 8.210 nan 0.000 0.461 107 L N 4.569 125.995 121.223 0.339 0.000 2.416 107 L HA 0.110 4.448 4.340 -0.002 0.000 0.216 107 L C 0.833 177.992 176.870 0.481 0.000 1.098 107 L CA 0.724 55.781 54.840 0.360 0.000 0.840 107 L CB -0.313 41.881 42.059 0.226 0.000 0.981 107 L HN 0.801 nan 8.230 nan 0.000 0.462 108 S N -3.104 112.921 115.700 0.542 0.000 2.578 108 S HA 0.520 4.988 4.470 -0.002 0.000 0.272 108 S C -2.059 172.973 174.600 0.719 0.000 1.145 108 S CA -0.859 57.664 58.200 0.538 0.000 0.835 108 S CB 1.443 64.832 63.200 0.315 0.000 1.104 108 S HN 0.089 nan 8.310 nan 0.000 0.458 109 W N 2.238 123.832 121.300 0.488 0.000 3.615 109 W HA 0.681 5.339 4.660 -0.002 0.000 0.319 109 W C -1.428 175.345 176.519 0.424 0.000 1.172 109 W CA -0.082 57.579 57.345 0.526 0.000 1.240 109 W CB 1.385 31.240 29.460 0.659 0.000 1.313 109 W HN 1.367 nan 8.180 nan 0.000 0.487 110 S N 4.644 120.500 115.700 0.261 0.000 2.599 110 S HA 0.896 5.365 4.470 -0.002 0.000 0.287 110 S C -1.681 172.695 174.600 -0.374 0.000 1.105 110 S CA -0.649 57.419 58.200 -0.221 0.000 0.899 110 S CB 2.715 65.886 63.200 -0.049 0.000 1.100 110 S HN 0.728 nan 8.310 nan 0.000 0.482 111 F N 0.522 119.815 119.950 -1.095 0.000 2.596 111 F HA 0.677 5.203 4.527 -0.002 0.000 0.311 111 F C -1.225 174.236 175.800 -0.565 0.000 1.116 111 F CA 0.031 57.514 58.000 -0.862 0.000 0.957 111 F CB 2.174 40.345 39.000 -1.382 0.000 1.250 111 F HN 0.772 nan 8.300 nan 0.000 0.444 112 T N 3.437 117.466 114.554 -0.876 0.000 2.916 112 T HA 0.573 4.921 4.350 -0.002 0.000 0.298 112 T C -1.432 172.882 174.700 -0.643 0.000 1.031 112 T CA -0.779 61.027 62.100 -0.490 0.000 0.993 112 T CB 1.651 70.388 68.868 -0.218 0.000 1.045 112 T HN 0.599 nan 8.240 nan 0.000 0.454 113 S N 2.351 117.878 115.700 -0.289 0.000 2.541 113 S HA 0.747 5.215 4.470 -0.002 0.000 0.280 113 S C -1.605 172.991 174.600 -0.006 0.000 1.112 113 S CA -0.803 57.343 58.200 -0.091 0.000 0.925 113 S CB 0.779 64.064 63.200 0.142 0.000 1.067 113 S HN 0.617 nan 8.310 nan 0.000 0.479 114 K N 2.956 123.361 120.400 0.008 0.000 2.501 114 K HA 0.567 4.885 4.320 -0.002 0.000 0.252 114 K C -1.603 174.990 176.600 -0.011 0.000 0.934 114 K CA -0.615 55.666 56.287 -0.011 0.000 0.797 114 K CB 2.102 34.575 32.500 -0.046 0.000 1.270 114 K HN 0.504 nan 8.250 nan 0.000 0.431 115 L N 3.201 124.404 121.223 -0.033 0.000 2.372 115 L HA 0.401 4.739 4.340 -0.002 0.000 0.274 115 L C -0.868 175.968 176.870 -0.057 0.000 0.988 115 L CA -0.950 53.853 54.840 -0.061 0.000 0.833 115 L CB 1.421 43.399 42.059 -0.136 0.000 1.236 115 L HN 0.372 nan 8.230 nan 0.000 0.410 116 K N 2.596 122.964 120.400 -0.054 0.000 2.253 116 K HA 0.397 4.716 4.320 -0.002 0.000 0.277 116 K C -0.258 176.321 176.600 -0.036 0.000 1.053 116 K CA -0.206 56.048 56.287 -0.056 0.000 0.892 116 K CB 2.176 34.637 32.500 -0.066 0.000 1.102 116 K HN 0.429 nan 8.250 nan 0.000 0.469 117 S N 1.635 117.322 115.700 -0.023 0.000 2.738 117 S HA 0.226 4.695 4.470 -0.002 0.000 0.284 117 S C 0.017 174.619 174.600 0.004 0.000 1.146 117 S CA -0.732 57.465 58.200 -0.005 0.000 0.997 117 S CB 0.471 63.675 63.200 0.008 0.000 1.081 117 S HN 0.510 nan 8.310 nan 0.000 0.553 118 N N 1.771 120.480 118.700 0.014 0.000 2.892 118 N HA 0.302 5.040 4.740 -0.002 0.000 0.300 118 N C -1.065 174.457 175.510 0.020 0.000 1.211 118 N CA 0.207 53.267 53.050 0.016 0.000 1.158 118 N CB -0.024 38.476 38.487 0.021 0.000 1.455 118 N HN 0.322 nan 8.380 nan 0.000 0.524 119 S N -1.579 114.132 115.700 0.018 0.000 2.636 119 S HA 0.310 4.778 4.470 -0.002 0.000 0.266 119 S C -0.789 173.830 174.600 0.032 0.000 1.147 119 S CA -1.167 57.049 58.200 0.027 0.000 0.815 119 S CB 0.710 63.931 63.200 0.034 0.000 1.119 119 S HN 0.414 nan 8.310 nan 0.000 0.470 120 T N 0.821 115.402 114.554 0.045 0.000 2.799 120 T HA 0.289 4.638 4.350 -0.002 0.000 0.296 120 T C 0.361 175.136 174.700 0.126 0.000 0.947 120 T CA 0.212 62.352 62.100 0.066 0.000 1.141 120 T CB -0.170 68.732 68.868 0.057 0.000 0.891 120 T HN 0.796 nan 8.240 nan 0.000 0.533 121 H N 1.737 120.806 119.070 -0.001 0.000 2.484 121 H HA -0.142 4.413 4.556 -0.002 0.000 0.321 121 H C -0.666 174.664 175.328 0.003 0.000 1.065 121 H CA 0.824 56.870 56.048 -0.002 0.000 1.118 121 H CB -0.992 28.768 29.762 -0.003 0.000 1.511 121 H HN 0.745 nan 8.280 nan 0.000 0.403 122 E N 1.716 121.954 120.200 0.064 0.000 2.206 122 E HA 0.234 4.583 4.350 -0.002 0.000 0.244 122 E C 0.009 176.612 176.600 0.006 0.000 1.055 122 E CA -0.230 56.209 56.400 0.065 0.000 0.970 122 E CB 0.625 30.357 29.700 0.052 0.000 1.256 122 E HN 0.288 nan 8.360 nan 0.000 0.456 123 T N 1.707 116.250 114.554 -0.017 0.000 2.867 123 T HA 0.414 4.762 4.350 -0.002 0.000 0.282 123 T C 0.046 174.753 174.700 0.011 0.000 1.000 123 T CA -0.716 61.357 62.100 -0.046 0.000 1.042 123 T CB 0.859 69.650 68.868 -0.128 0.000 0.973 123 T HN 0.052 nan 8.240 nan 0.000 0.465 124 N N 1.360 120.067 118.700 0.012 0.000 2.372 124 N HA 0.730 5.469 4.740 -0.002 0.000 0.291 124 N C -0.966 174.569 175.510 0.042 0.000 1.024 124 N CA -0.455 52.624 53.050 0.048 0.000 0.873 124 N CB 1.726 40.252 38.487 0.064 0.000 1.206 124 N HN 0.815 nan 8.380 nan 0.000 0.486 125 A N 1.264 124.123 122.820 0.065 0.000 2.515 125 A HA 0.815 5.134 4.320 -0.002 0.000 0.296 125 A C -1.679 175.969 177.584 0.106 0.000 1.094 125 A CA -0.519 51.555 52.037 0.060 0.000 0.718 125 A CB 1.246 20.263 19.000 0.028 0.000 1.307 125 A HN 0.539 nan 8.150 nan 0.000 0.408 126 L N 1.056 122.349 121.223 0.116 0.000 2.464 126 L HA 0.799 5.138 4.340 -0.002 0.000 0.266 126 L C -1.229 175.719 176.870 0.130 0.000 0.965 126 L CA -0.047 54.893 54.840 0.167 0.000 0.833 126 L CB 2.054 44.267 42.059 0.256 0.000 1.296 126 L HN 0.974 nan 8.230 nan 0.000 0.405 127 H N 4.138 123.198 119.070 -0.016 0.000 2.954 127 H HA 0.732 5.287 4.556 -0.002 0.000 0.361 127 H C -1.872 173.362 175.328 -0.157 0.000 1.122 127 H CA -0.621 55.332 56.048 -0.159 0.000 1.217 127 H CB 1.436 31.108 29.762 -0.149 0.000 1.776 127 H HN 0.527 nan 8.280 nan 0.000 0.533 128 F N 3.024 122.298 119.950 -1.127 0.000 2.601 128 F HA 0.614 5.140 4.527 -0.002 0.000 0.309 128 F C -1.745 173.335 175.800 -1.200 0.000 1.089 128 F CA -1.350 55.971 58.000 -1.132 0.000 0.940 128 F CB 1.742 40.035 39.000 -1.177 0.000 1.273 128 F HN 0.587 nan 8.300 nan 0.000 0.450 129 M N 4.017 123.181 119.600 -0.727 0.000 2.224 129 M HA 0.597 5.076 4.480 -0.002 0.000 0.281 129 M C -2.498 173.516 176.300 -0.476 0.000 1.025 129 M CA -0.327 54.698 55.300 -0.460 0.000 0.954 129 M CB 1.469 33.949 32.600 -0.199 0.000 1.639 129 M HN 0.667 nan 8.290 nan 0.000 0.461 130 F N 3.980 123.918 119.950 -0.020 0.000 2.426 130 F HA 0.470 4.996 4.527 -0.002 0.000 0.348 130 F C 0.741 176.414 175.800 -0.212 0.000 1.124 130 F CA -0.524 57.350 58.000 -0.210 0.000 1.008 130 F CB 1.186 39.976 39.000 -0.350 0.000 1.139 130 F HN 0.614 nan 8.300 nan 0.000 0.452 131 N N 1.211 119.877 118.700 -0.057 0.000 2.257 131 N HA 0.030 4.768 4.740 -0.002 0.000 0.200 131 N C -0.357 175.119 175.510 -0.056 0.000 1.163 131 N CA 0.222 53.270 53.050 -0.004 0.000 0.891 131 N CB 0.705 39.211 38.487 0.032 0.000 1.067 131 N HN 0.509 nan 8.380 nan 0.000 0.497 132 Q N -0.053 119.643 119.800 -0.174 0.000 2.285 132 Q HA 0.417 4.756 4.340 -0.002 0.000 0.269 132 Q C -1.909 173.959 176.000 -0.219 0.000 1.030 132 Q CA -0.329 55.423 55.803 -0.085 0.000 0.788 132 Q CB 1.201 29.942 28.738 0.006 0.000 1.266 132 Q HN -0.090 nan 8.270 nan 0.000 0.438 133 F N 1.645 121.663 119.950 0.114 0.000 2.426 133 F HA 0.539 5.065 4.527 -0.002 0.000 0.348 133 F C 0.604 176.431 175.800 0.045 0.000 1.124 133 F CA -0.557 57.478 58.000 0.058 0.000 1.008 133 F CB 1.742 40.753 39.000 0.018 0.000 1.139 133 F HN 0.531 nan 8.300 nan 0.000 0.452 134 S N 2.389 118.197 115.700 0.180 0.000 2.693 134 S HA 0.310 4.779 4.470 -0.002 0.000 0.276 134 S C 1.210 175.868 174.600 0.097 0.000 1.192 134 S CA -0.823 57.447 58.200 0.116 0.000 0.994 134 S CB 1.550 64.798 63.200 0.080 0.000 1.012 134 S HN 0.780 nan 8.310 nan 0.000 0.550 135 K N -0.025 120.414 120.400 0.065 0.000 2.103 135 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 135 K C -0.061 176.558 176.600 0.031 0.000 1.048 135 K CA 1.823 58.136 56.287 0.044 0.000 0.930 135 K CB -0.271 32.248 32.500 0.032 0.000 0.716 135 K HN 0.749 nan 8.250 nan 0.000 0.444 136 D N 0.932 121.350 120.400 0.029 0.000 2.483 136 D HA 0.037 4.676 4.640 -0.002 0.000 0.281 136 D C -1.280 175.030 176.300 0.017 0.000 1.174 136 D CA -0.383 53.626 54.000 0.015 0.000 0.938 136 D CB 0.748 41.552 40.800 0.006 0.000 1.002 136 D HN -0.026 nan 8.370 nan 0.000 0.501 137 Q N 2.253 122.068 119.800 0.024 0.000 2.534 137 Q HA 0.155 4.493 4.340 -0.002 0.000 0.223 137 Q C 0.658 176.651 176.000 -0.010 0.000 1.239 137 Q CA 0.132 55.951 55.803 0.027 0.000 0.936 137 Q CB 0.458 29.223 28.738 0.044 0.000 1.457 137 Q HN 0.272 nan 8.270 nan 0.000 0.547 138 K N 1.297 121.674 120.400 -0.038 0.000 2.439 138 K HA -0.091 4.227 4.320 -0.002 0.000 0.197 138 K C 0.126 176.606 176.600 -0.199 0.000 1.041 138 K CA 1.098 57.317 56.287 -0.113 0.000 0.970 138 K CB 0.404 32.816 32.500 -0.146 0.000 0.773 138 K HN 0.589 nan 8.250 nan 0.000 0.479 139 D N -0.006 120.328 120.400 -0.110 0.000 2.340 139 D HA 0.028 4.667 4.640 -0.002 0.000 0.217 139 D C 0.168 176.417 176.300 -0.085 0.000 1.081 139 D CA 0.063 53.971 54.000 -0.155 0.000 0.842 139 D CB 0.058 40.860 40.800 0.003 0.000 0.934 139 D HN 0.026 nan 8.370 nan 0.000 0.511 140 L N 0.449 121.660 121.223 -0.019 0.000 2.362 140 L HA 0.484 4.822 4.340 -0.002 0.000 0.271 140 L C -0.357 176.541 176.870 0.048 0.000 1.002 140 L CA -1.065 53.779 54.840 0.007 0.000 0.818 140 L CB 2.616 44.655 42.059 -0.033 0.000 1.298 140 L HN -0.184 nan 8.230 nan 0.000 0.420 141 I N 4.120 124.714 120.570 0.040 0.000 2.307 141 I HA 0.303 4.471 4.170 -0.002 0.000 0.289 141 I C -0.444 175.672 176.117 -0.002 0.000 1.021 141 I CA -0.347 60.966 61.300 0.022 0.000 1.224 141 I CB 1.148 39.127 38.000 -0.036 0.000 1.376 141 I HN 0.319 nan 8.210 nan 0.000 0.470 142 L N 7.238 128.454 121.223 -0.011 0.000 2.289 142 L HA 0.449 4.787 4.340 -0.002 0.000 0.285 142 L C -0.210 176.641 176.870 -0.031 0.000 1.049 142 L CA -0.441 54.381 54.840 -0.030 0.000 0.804 142 L CB 1.015 43.050 42.059 -0.039 0.000 1.195 142 L HN 0.570 nan 8.230 nan 0.000 0.428 143 Q N 1.538 121.316 119.800 -0.038 0.000 2.387 143 Q HA 0.628 4.967 4.340 -0.002 0.000 0.273 143 Q C 0.434 176.403 176.000 -0.052 0.000 1.089 143 Q CA -0.267 55.511 55.803 -0.042 0.000 0.824 143 Q CB 2.541 31.255 28.738 -0.041 0.000 1.367 143 Q HN 0.812 nan 8.270 nan 0.000 0.443 144 G N 1.978 110.747 108.800 -0.051 0.000 2.550 144 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.277 144 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.277 144 G C -0.129 174.742 174.900 -0.049 0.000 1.190 144 G CA 0.301 45.369 45.100 -0.054 0.000 0.971 144 G HN 0.752 nan 8.290 nan 0.000 0.559 145 D N 2.050 122.419 120.400 -0.052 0.000 2.319 145 D HA 0.429 5.068 4.640 -0.002 0.000 0.230 145 D C 1.320 177.589 176.300 -0.053 0.000 1.094 145 D CA 0.872 54.844 54.000 -0.047 0.000 0.856 145 D CB -0.168 40.606 40.800 -0.042 0.000 0.915 145 D HN 0.847 nan 8.370 nan 0.000 0.517 146 A N 1.113 123.895 122.820 -0.064 0.000 2.450 146 A HA 0.450 4.768 4.320 -0.002 0.000 0.255 146 A C 0.794 178.334 177.584 -0.074 0.000 1.096 146 A CA 0.026 52.015 52.037 -0.081 0.000 0.778 146 A CB 0.173 19.115 19.000 -0.097 0.000 1.031 146 A HN 0.164 nan 8.150 nan 0.000 0.494 147 T N -0.766 113.739 114.554 -0.082 0.000 2.864 147 T HA 0.807 5.156 4.350 -0.002 0.000 0.299 147 T C -0.290 174.360 174.700 -0.084 0.000 1.166 147 T CA -0.040 62.022 62.100 -0.064 0.000 1.007 147 T CB 1.566 70.410 68.868 -0.039 0.000 1.219 147 T HN 1.302 nan 8.240 nan 0.000 0.506 148 T N -2.529 111.995 114.554 -0.049 0.000 2.907 148 T HA 0.813 5.162 4.350 -0.002 0.000 0.290 148 T C 0.987 175.704 174.700 0.029 0.000 1.066 148 T CA 0.029 62.115 62.100 -0.022 0.000 1.012 148 T CB 1.264 70.147 68.868 0.025 0.000 1.184 148 T HN 2.082 nan 8.240 nan 0.000 0.522 149 G N 0.541 109.385 108.800 0.073 0.000 2.561 149 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.203 149 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.203 149 G C 0.409 175.348 174.900 0.065 0.000 1.101 149 G CA -0.086 45.056 45.100 0.069 0.000 0.711 149 G HN 1.107 nan 8.290 nan 0.000 0.511 150 T N 3.028 117.611 114.554 0.049 0.000 3.058 150 T HA 0.408 4.757 4.350 -0.002 0.000 0.249 150 T C 0.540 175.279 174.700 0.065 0.000 0.949 150 T CA 1.187 63.314 62.100 0.047 0.000 1.204 150 T CB -0.261 68.626 68.868 0.032 0.000 0.963 150 T HN 0.556 nan 8.240 nan 0.000 0.634 151 D N 1.773 122.215 120.400 0.070 0.000 3.070 151 D HA -0.177 4.462 4.640 -0.002 0.000 0.210 151 D C 1.141 177.507 176.300 0.110 0.000 1.103 151 D CA 1.181 55.229 54.000 0.080 0.000 0.980 151 D CB -1.424 39.423 40.800 0.078 0.000 1.100 151 D HN 0.984 nan 8.370 nan 0.000 0.423 152 G N -0.037 108.840 108.800 0.127 0.000 2.147 152 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.244 152 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.244 152 G C 0.127 175.207 174.900 0.300 0.000 1.005 152 G CA 0.513 45.723 45.100 0.183 0.000 0.713 152 G HN 0.431 nan 8.290 nan 0.000 0.515 153 N N -0.749 118.092 118.700 0.234 0.000 2.483 153 N HA 0.686 5.425 4.740 -0.002 0.000 0.285 153 N C -0.522 174.995 175.510 0.011 0.000 1.210 153 N CA -0.695 52.497 53.050 0.236 0.000 0.931 153 N CB 1.684 40.256 38.487 0.141 0.000 1.220 153 N HN 0.289 nan 8.380 nan 0.000 0.542 154 L N 0.995 122.051 121.223 -0.278 0.000 2.287 154 L HA 0.354 4.693 4.340 -0.002 0.000 0.287 154 L C -0.592 176.135 176.870 -0.238 0.000 1.022 154 L CA -0.246 54.289 54.840 -0.507 0.000 0.814 154 L CB 0.655 42.041 42.059 -1.122 0.000 1.217 154 L HN 0.294 nan 8.230 nan 0.000 0.420 155 E N 6.118 126.224 120.200 -0.156 0.000 2.055 155 E HA 0.191 4.540 4.350 -0.002 0.000 0.274 155 E C 0.744 177.282 176.600 -0.103 0.000 0.949 155 E CA -0.184 56.164 56.400 -0.087 0.000 0.775 155 E CB 1.645 31.317 29.700 -0.045 0.000 1.097 155 E HN 0.770 nan 8.360 nan 0.000 0.404 156 L N 1.390 122.553 121.223 -0.101 0.000 2.056 156 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 156 L C 1.396 178.222 176.870 -0.073 0.000 1.078 156 L CA 1.194 55.971 54.840 -0.105 0.000 0.749 156 L CB -0.229 41.761 42.059 -0.114 0.000 0.901 156 L HN 0.409 nan 8.230 nan 0.000 0.433 157 T N -2.690 111.835 114.554 -0.048 0.000 2.952 157 T HA 0.340 4.688 4.350 -0.002 0.000 0.286 157 T C -0.030 174.654 174.700 -0.027 0.000 1.024 157 T CA -0.886 61.193 62.100 -0.036 0.000 1.029 157 T CB 2.049 70.903 68.868 -0.023 0.000 1.094 157 T HN 0.013 nan 8.240 nan 0.000 0.515 158 R N 0.493 120.979 120.500 -0.024 0.000 2.570 158 R HA 0.429 4.767 4.340 -0.002 0.000 0.277 158 R C -1.276 175.019 176.300 -0.008 0.000 1.039 158 R CA -0.117 55.972 56.100 -0.018 0.000 1.065 158 R CB -0.033 30.255 30.300 -0.020 0.000 0.964 158 R HN 0.549 nan 8.270 nan 0.000 0.428 159 V N 4.391 124.302 119.914 -0.005 0.000 2.623 159 V HA 0.164 4.283 4.120 -0.002 0.000 0.304 159 V C -0.224 175.871 176.094 0.003 0.000 1.054 159 V CA -0.837 61.465 62.300 0.004 0.000 0.882 159 V CB 1.876 33.705 31.823 0.010 0.000 1.002 159 V HN 1.038 nan 8.190 nan 0.000 0.424 160 S N 2.867 118.570 115.700 0.004 0.000 2.579 160 S HA 0.086 4.555 4.470 -0.002 0.000 0.275 160 S C 1.608 176.212 174.600 0.007 0.000 1.345 160 S CA 0.175 58.377 58.200 0.004 0.000 1.031 160 S CB 1.137 64.339 63.200 0.003 0.000 0.892 160 S HN 1.255 nan 8.310 nan 0.000 0.529 161 S N 2.085 117.788 115.700 0.006 0.000 2.407 161 S HA -0.325 4.144 4.470 -0.002 0.000 0.235 161 S C 1.459 176.066 174.600 0.011 0.000 1.036 161 S CA 1.621 59.826 58.200 0.008 0.000 1.013 161 S CB -1.325 61.880 63.200 0.007 0.000 0.820 161 S HN 1.002 nan 8.310 nan 0.000 0.476 162 N N 1.458 120.164 118.700 0.010 0.000 2.459 162 N HA 0.233 4.972 4.740 -0.002 0.000 0.181 162 N C 1.346 176.865 175.510 0.015 0.000 1.046 162 N CA 1.081 54.139 53.050 0.012 0.000 0.904 162 N CB -0.650 37.843 38.487 0.010 0.000 0.964 162 N HN 0.710 nan 8.380 nan 0.000 0.444 163 G N -1.155 107.655 108.800 0.016 0.000 2.184 163 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.206 163 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.206 163 G C -0.110 174.803 174.900 0.022 0.000 0.995 163 G CA 0.082 45.195 45.100 0.021 0.000 0.651 163 G HN 0.796 nan 8.290 nan 0.000 0.511 164 S N 1.468 117.179 115.700 0.018 0.000 2.537 164 S HA 0.728 5.197 4.470 -0.002 0.000 0.275 164 S C -1.819 172.792 174.600 0.018 0.000 1.272 164 S CA -1.188 57.024 58.200 0.019 0.000 1.050 164 S CB 2.446 65.655 63.200 0.016 0.000 0.961 164 S HN 0.321 nan 8.310 nan 0.000 0.496 165 P HA 0.148 nan 4.420 nan 0.000 0.272 165 P C -0.922 176.385 177.300 0.012 0.000 1.230 165 P CA -0.247 62.866 63.100 0.021 0.000 0.788 165 P CB 0.475 32.195 31.700 0.033 0.000 0.949 166 Q N 0.312 120.115 119.800 0.004 0.000 2.301 166 Q HA 0.551 4.890 4.340 -0.002 0.000 0.267 166 Q C 0.531 176.524 176.000 -0.011 0.000 1.035 166 Q CA -0.604 55.195 55.803 -0.006 0.000 0.856 166 Q CB 1.996 30.727 28.738 -0.012 0.000 1.337 166 Q HN 0.561 nan 8.270 nan 0.000 0.450 167 G N -0.293 108.493 108.800 -0.023 0.000 2.522 167 G HA2 0.348 4.307 3.960 -0.002 0.000 0.304 167 G HA3 0.348 4.307 3.960 -0.002 0.000 0.304 167 G C -0.324 174.550 174.900 -0.044 0.000 1.210 167 G CA -0.472 44.605 45.100 -0.038 0.000 0.960 167 G HN 0.620 nan 8.290 nan 0.000 0.497 168 S N -1.668 113.999 115.700 -0.055 0.000 3.614 168 S HA -0.168 4.301 4.470 -0.002 0.000 0.360 168 S C 0.358 174.932 174.600 -0.043 0.000 1.023 168 S CA 1.001 59.169 58.200 -0.053 0.000 1.114 168 S CB -1.498 61.670 63.200 -0.053 0.000 0.907 168 S HN 1.075 nan 8.310 nan 0.000 0.470 169 S N -0.334 115.343 115.700 -0.040 0.000 2.566 169 S HA 0.839 5.308 4.470 -0.002 0.000 0.298 169 S C -0.673 173.900 174.600 -0.045 0.000 1.083 169 S CA -0.260 57.917 58.200 -0.039 0.000 0.978 169 S CB 2.134 65.316 63.200 -0.031 0.000 1.073 169 S HN 0.842 nan 8.310 nan 0.000 0.491 170 V N 2.989 122.871 119.914 -0.052 0.000 2.777 170 V HA 0.888 5.006 4.120 -0.002 0.000 0.306 170 V C -0.217 175.834 176.094 -0.072 0.000 1.112 170 V CA 0.374 62.634 62.300 -0.066 0.000 0.917 170 V CB 1.421 33.199 31.823 -0.075 0.000 1.018 170 V HN 1.138 nan 8.190 nan 0.000 0.426 171 G N 5.425 114.175 108.800 -0.082 0.000 2.690 171 G HA2 0.834 4.793 3.960 -0.002 0.000 0.293 171 G HA3 0.834 4.793 3.960 -0.002 0.000 0.293 171 G C -1.625 173.219 174.900 -0.092 0.000 1.399 171 G CA -0.872 44.178 45.100 -0.083 0.000 0.890 171 G HN 0.793 nan 8.290 nan 0.000 0.485 172 R N -0.911 119.543 120.500 -0.076 0.000 2.739 172 R HA 0.767 5.106 4.340 -0.002 0.000 0.271 172 R C -1.244 175.028 176.300 -0.047 0.000 1.010 172 R CA -0.848 55.228 56.100 -0.041 0.000 0.897 172 R CB 2.643 32.950 30.300 0.012 0.000 1.236 172 R HN 0.884 nan 8.270 nan 0.000 0.466 173 A N 2.263 125.049 122.820 -0.056 0.000 2.414 173 A HA 0.634 4.952 4.320 -0.002 0.000 0.286 173 A C -1.594 175.985 177.584 -0.008 0.000 1.073 173 A CA -0.554 51.448 52.037 -0.057 0.000 0.727 173 A CB 0.810 19.732 19.000 -0.130 0.000 1.215 173 A HN 0.350 nan 8.150 nan 0.000 0.430 174 L N 1.976 123.231 121.223 0.053 0.000 2.346 174 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 174 L C -0.170 176.791 176.870 0.153 0.000 1.007 174 L CA -0.440 54.446 54.840 0.076 0.000 0.818 174 L CB 1.255 43.303 42.059 -0.018 0.000 1.284 174 L HN 0.676 nan 8.230 nan 0.000 0.424 175 F N 0.989 120.957 119.950 0.029 0.000 2.529 175 F HA 0.050 4.576 4.527 -0.002 0.000 0.365 175 F C 1.132 176.900 175.800 -0.053 0.000 1.102 175 F CA 0.034 57.948 58.000 -0.144 0.000 1.271 175 F CB 0.450 39.185 39.000 -0.443 0.000 1.120 175 F HN 0.507 nan 8.300 nan 0.000 0.579 176 Y N 4.479 124.247 120.300 -0.886 0.000 2.128 176 Y HA -0.047 4.501 4.550 -0.002 0.000 0.284 176 Y C 1.293 176.914 175.900 -0.466 0.000 1.154 176 Y CA 1.595 59.334 58.100 -0.601 0.000 1.149 176 Y CB -0.515 37.602 38.460 -0.572 0.000 0.976 176 Y HN 0.592 nan 8.280 nan 0.000 0.505 177 A N 0.964 123.513 122.820 -0.452 0.000 2.401 177 A HA 0.358 4.677 4.320 -0.002 0.000 0.259 177 A C -2.433 175.213 177.584 0.103 0.000 1.103 177 A CA -1.348 50.657 52.037 -0.054 0.000 0.789 177 A CB -0.360 18.726 19.000 0.144 0.000 1.035 177 A HN 0.196 nan 8.150 nan 0.000 0.491 178 P HA 0.310 nan 4.420 nan 0.000 0.271 178 P C -0.850 176.713 177.300 0.438 0.000 1.218 178 P CA -0.148 63.084 63.100 0.220 0.000 0.780 178 P CB 0.847 32.630 31.700 0.138 0.000 0.901 179 V N 2.402 122.549 119.914 0.388 0.000 2.459 179 V HA 0.186 4.305 4.120 -0.002 0.000 0.295 179 V C 0.094 176.220 176.094 0.053 0.000 1.029 179 V CA -0.473 62.007 62.300 0.300 0.000 0.874 179 V CB 1.092 33.044 31.823 0.216 0.000 0.985 179 V HN 0.578 nan 8.190 nan 0.000 0.438 180 H N 3.833 122.639 119.070 -0.441 0.000 3.008 180 H HA 0.235 4.790 4.556 -0.002 0.000 0.268 180 H C 0.849 175.914 175.328 -0.439 0.000 1.323 180 H CA -0.510 54.873 56.048 -1.109 0.000 1.401 180 H CB 0.844 29.847 29.762 -1.266 0.000 1.556 180 H HN 0.658 nan 8.280 nan 0.000 0.502 181 I N 6.111 126.588 120.570 -0.155 0.000 2.761 181 I HA -0.039 4.130 4.170 -0.002 0.000 0.261 181 I C -0.127 176.102 176.117 0.187 0.000 1.198 181 I CA 0.526 61.872 61.300 0.076 0.000 1.482 181 I CB 0.036 38.135 38.000 0.165 0.000 1.100 181 I HN 0.568 nan 8.210 nan 0.000 0.445 182 W N -0.495 120.748 121.300 -0.096 0.000 3.057 182 W HA 0.527 5.186 4.660 -0.002 0.000 0.328 182 W C -1.381 175.031 176.519 -0.178 0.000 1.232 182 W CA -0.849 56.438 57.345 -0.098 0.000 1.187 182 W CB 0.439 29.913 29.460 0.023 0.000 1.417 182 W HN -0.121 nan 8.180 nan 0.000 0.569 183 E N 0.649 120.972 120.200 0.206 0.000 2.352 183 E HA 0.281 4.630 4.350 -0.002 0.000 0.280 183 E C 0.801 177.600 176.600 0.331 0.000 0.930 183 E CA 0.121 56.569 56.400 0.080 0.000 0.765 183 E CB 2.432 32.029 29.700 -0.172 0.000 1.219 183 E HN 0.462 nan 8.360 nan 0.000 0.434 184 S N 1.976 117.884 115.700 0.346 0.000 2.368 184 S HA -0.180 4.288 4.470 -0.002 0.000 0.226 184 S C 1.192 175.890 174.600 0.163 0.000 1.044 184 S CA 1.631 60.006 58.200 0.292 0.000 1.062 184 S CB -0.289 63.050 63.200 0.231 0.000 0.931 184 S HN 0.303 nan 8.310 nan 0.000 0.440 185 S N 2.053 117.822 115.700 0.116 0.000 2.699 185 S HA 0.680 5.149 4.470 -0.002 0.000 0.251 185 S C 0.139 174.769 174.600 0.050 0.000 1.179 185 S CA -0.060 58.184 58.200 0.073 0.000 1.200 185 S CB -0.198 63.039 63.200 0.062 0.000 0.848 185 S HN 0.767 nan 8.310 nan 0.000 0.472 186 A N 0.526 123.381 122.820 0.058 0.000 2.305 186 A HA 0.599 4.918 4.320 -0.002 0.000 0.322 186 A C 1.063 178.659 177.584 0.020 0.000 1.187 186 A CA -0.579 51.475 52.037 0.027 0.000 0.825 186 A CB 0.644 19.664 19.000 0.034 0.000 1.164 186 A HN 0.252 nan 8.150 nan 0.000 0.498 187 V N 2.248 122.161 119.914 -0.001 0.000 2.446 187 V HA 0.017 4.136 4.120 -0.002 0.000 0.244 187 V C 0.413 176.494 176.094 -0.022 0.000 1.039 187 V CA 1.325 63.618 62.300 -0.011 0.000 1.045 187 V CB -0.240 31.570 31.823 -0.020 0.000 0.681 187 V HN 0.611 nan 8.190 nan 0.000 0.459 188 V N -0.748 119.150 119.914 -0.026 0.000 2.817 188 V HA 0.830 4.948 4.120 -0.002 0.000 0.303 188 V C -0.739 175.343 176.094 -0.021 0.000 1.151 188 V CA -0.286 61.991 62.300 -0.037 0.000 0.929 188 V CB 1.599 33.386 31.823 -0.061 0.000 1.030 188 V HN 0.266 nan 8.190 nan 0.000 0.427 189 A N 3.142 125.963 122.820 0.003 0.000 2.414 189 A HA 1.054 5.373 4.320 -0.002 0.000 0.306 189 A C -0.378 177.242 177.584 0.060 0.000 1.054 189 A CA -0.121 51.950 52.037 0.056 0.000 0.724 189 A CB 2.080 21.166 19.000 0.143 0.000 1.267 189 A HN 1.621 nan 8.150 nan 0.000 0.418 190 S N 0.233 115.982 115.700 0.081 0.000 2.552 190 S HA 0.856 5.324 4.470 -0.002 0.000 0.272 190 S C -0.863 173.802 174.600 0.108 0.000 1.150 190 S CA -0.626 57.596 58.200 0.038 0.000 0.849 190 S CB 1.036 64.176 63.200 -0.100 0.000 1.113 190 S HN 1.923 nan 8.310 nan 0.000 0.458 191 F N -0.802 119.167 119.950 0.032 0.000 2.643 191 F HA 0.919 5.444 4.527 -0.002 0.000 0.314 191 F C -0.876 174.829 175.800 -0.159 0.000 1.096 191 F CA -0.836 57.069 58.000 -0.159 0.000 0.953 191 F CB 1.506 40.448 39.000 -0.096 0.000 1.345 191 F HN 0.897 nan 8.300 nan 0.000 0.468 192 E N 1.257 121.423 120.200 -0.057 0.000 2.304 192 E HA 0.714 5.063 4.350 -0.002 0.000 0.277 192 E C -2.017 174.549 176.600 -0.056 0.000 0.898 192 E CA -1.013 55.352 56.400 -0.058 0.000 0.764 192 E CB 2.203 31.827 29.700 -0.127 0.000 1.216 192 E HN 1.169 nan 8.360 nan 0.000 0.419 193 A N 2.618 125.476 122.820 0.062 0.000 2.435 193 A HA 0.824 5.142 4.320 -0.002 0.000 0.304 193 A C -1.015 176.634 177.584 0.108 0.000 1.064 193 A CA -0.492 51.593 52.037 0.081 0.000 0.727 193 A CB 2.224 21.127 19.000 -0.161 0.000 1.284 193 A HN 0.459 nan 8.150 nan 0.000 0.415 194 T N 1.482 116.179 114.554 0.238 0.000 2.956 194 T HA 0.729 5.077 4.350 -0.002 0.000 0.312 194 T C -1.201 173.749 174.700 0.417 0.000 1.151 194 T CA -0.228 61.959 62.100 0.145 0.000 1.024 194 T CB 1.029 69.959 68.868 0.103 0.000 1.140 194 T HN 1.247 nan 8.240 nan 0.000 0.473 195 F N -0.889 119.136 119.950 0.126 0.000 2.650 195 F HA 0.727 5.253 4.527 -0.002 0.000 0.310 195 F C -0.411 175.484 175.800 0.158 0.000 1.112 195 F CA -1.145 56.993 58.000 0.229 0.000 0.986 195 F CB 0.834 39.962 39.000 0.215 0.000 1.285 195 F HN 0.554 nan 8.300 nan 0.000 0.440 196 T N 0.838 115.573 114.554 0.302 0.000 2.859 196 T HA 0.824 5.173 4.350 -0.002 0.000 0.281 196 T C -0.895 173.962 174.700 0.262 0.000 1.005 196 T CA -0.526 61.618 62.100 0.073 0.000 1.025 196 T CB 1.530 70.408 68.868 0.016 0.000 0.977 196 T HN 0.900 nan 8.240 nan 0.000 0.458 197 F N 0.960 121.027 119.950 0.194 0.000 2.620 197 F HA 0.864 5.390 4.527 -0.002 0.000 0.320 197 F C -1.620 174.304 175.800 0.207 0.000 1.069 197 F CA -2.056 56.083 58.000 0.233 0.000 0.953 197 F CB 1.441 40.618 39.000 0.296 0.000 1.322 197 F HN 0.578 nan 8.300 nan 0.000 0.479 198 L N 3.206 124.647 121.223 0.362 0.000 2.427 198 L HA 0.572 4.911 4.340 -0.002 0.000 0.264 198 L C -1.502 175.569 176.870 0.335 0.000 0.989 198 L CA -0.612 54.394 54.840 0.276 0.000 0.865 198 L CB 1.031 43.188 42.059 0.164 0.000 1.209 198 L HN 0.675 nan 8.230 nan 0.000 0.430 199 I N 4.771 125.593 120.570 0.420 0.000 2.307 199 I HA 0.367 4.535 4.170 -0.002 0.000 0.289 199 I C -0.083 176.153 176.117 0.199 0.000 1.021 199 I CA -0.399 61.089 61.300 0.314 0.000 1.224 199 I CB 1.019 39.242 38.000 0.372 0.000 1.376 199 I HN 0.530 nan 8.210 nan 0.000 0.470 200 K N 4.835 125.319 120.400 0.140 0.000 2.413 200 K HA 0.450 4.768 4.320 -0.002 0.000 0.257 200 K C -0.995 175.650 176.600 0.075 0.000 0.946 200 K CA -0.342 56.000 56.287 0.091 0.000 0.823 200 K CB 1.734 34.281 32.500 0.077 0.000 1.109 200 K HN 0.505 nan 8.250 nan 0.000 0.427 201 S N 5.026 120.761 115.700 0.059 0.000 2.640 201 S HA 0.400 4.869 4.470 -0.002 0.000 0.320 201 S C -2.104 172.516 174.600 0.034 0.000 1.097 201 S CA -1.731 56.501 58.200 0.053 0.000 1.092 201 S CB 1.266 64.500 63.200 0.058 0.000 0.988 201 S HN 0.516 nan 8.310 nan 0.000 0.470 202 P HA 0.020 nan 4.420 nan 0.000 0.216 202 P C 0.324 177.633 177.300 0.015 0.000 1.156 202 P CA 0.580 63.693 63.100 0.022 0.000 0.855 202 P CB -0.051 31.663 31.700 0.024 0.000 0.786 203 D N -0.477 119.938 120.400 0.024 0.000 2.289 203 D HA 0.001 4.640 4.640 -0.002 0.000 0.266 203 D C 1.071 177.352 176.300 -0.032 0.000 1.243 203 D CA -0.059 53.953 54.000 0.019 0.000 1.019 203 D CB -0.357 40.486 40.800 0.071 0.000 1.126 203 D HN -0.084 nan 8.370 nan 0.000 0.541 204 S N -0.426 115.220 115.700 -0.090 0.000 2.438 204 S HA -0.140 4.329 4.470 -0.002 0.000 0.288 204 S C 0.840 175.233 174.600 -0.344 0.000 1.264 204 S CA 0.778 58.774 58.200 -0.340 0.000 2.096 204 S CB -0.845 61.981 63.200 -0.624 0.000 0.979 204 S HN 0.519 nan 8.310 nan 0.000 0.376 205 H N 1.863 120.713 119.070 -0.367 0.000 2.488 205 H HA 0.476 5.031 4.556 -0.002 0.000 0.347 205 H C -2.568 172.703 175.328 -0.095 0.000 1.174 205 H CA -2.214 53.689 56.048 -0.242 0.000 1.307 205 H CB -0.488 29.098 29.762 -0.293 0.000 1.517 205 H HN 0.228 nan 8.280 nan 0.000 0.554 206 P HA 0.483 nan 4.420 nan 0.000 0.281 206 P C -1.078 176.347 177.300 0.209 0.000 1.249 206 P CA -0.358 62.824 63.100 0.137 0.000 0.810 206 P CB 1.173 32.934 31.700 0.102 0.000 1.008 207 A N 1.190 124.113 122.820 0.171 0.000 2.599 207 A HA 0.371 4.690 4.320 -0.002 0.000 0.294 207 A C -0.368 177.274 177.584 0.096 0.000 1.055 207 A CA -0.392 51.740 52.037 0.159 0.000 0.683 207 A CB 0.617 19.649 19.000 0.055 0.000 1.278 207 A HN 0.449 nan 8.150 nan 0.000 0.412 208 D N -0.095 120.352 120.400 0.079 0.000 2.423 208 D HA 0.409 5.047 4.640 -0.002 0.000 0.212 208 D C 0.787 177.161 176.300 0.123 0.000 1.060 208 D CA 1.656 55.723 54.000 0.112 0.000 0.872 208 D CB 1.275 42.113 40.800 0.064 0.000 1.012 208 D HN 1.390 nan 8.370 nan 0.000 0.503 209 G N 0.477 109.330 108.800 0.089 0.000 2.359 209 G HA2 0.147 4.105 3.960 -0.002 0.000 0.314 209 G HA3 0.147 4.105 3.960 -0.002 0.000 0.314 209 G C -1.607 173.300 174.900 0.011 0.000 1.364 209 G CA -0.895 44.249 45.100 0.074 0.000 0.978 209 G HN 0.020 nan 8.290 nan 0.000 0.615 210 I N 0.191 120.742 120.570 -0.032 0.000 2.785 210 I HA 0.799 4.967 4.170 -0.002 0.000 0.302 210 I C 0.341 176.412 176.117 -0.076 0.000 1.069 210 I CA -0.976 60.276 61.300 -0.080 0.000 1.045 210 I CB 2.218 40.147 38.000 -0.119 0.000 1.236 210 I HN 1.179 nan 8.210 nan 0.000 0.429 211 A N 3.696 126.467 122.820 -0.080 0.000 2.520 211 A HA 0.674 4.993 4.320 -0.002 0.000 0.298 211 A C -1.649 175.947 177.584 0.020 0.000 1.051 211 A CA -0.392 51.647 52.037 0.003 0.000 0.690 211 A CB 1.457 20.460 19.000 0.005 0.000 1.281 211 A HN 0.538 nan 8.150 nan 0.000 0.402 212 F N 3.139 123.084 119.950 -0.007 0.000 2.408 212 F HA 0.779 5.305 4.527 -0.002 0.000 0.344 212 F C -0.816 175.070 175.800 0.144 0.000 1.112 212 F CA -1.367 56.611 58.000 -0.036 0.000 1.096 212 F CB 0.735 39.820 39.000 0.141 0.000 1.129 212 F HN 0.596 nan 8.300 nan 0.000 0.486 213 F N 5.038 124.411 119.950 -0.962 0.000 2.643 213 F HA 0.818 5.343 4.527 -0.002 0.000 0.314 213 F C -1.935 173.411 175.800 -0.757 0.000 1.096 213 F CA -1.811 55.773 58.000 -0.693 0.000 0.953 213 F CB 1.091 39.858 39.000 -0.389 0.000 1.345 213 F HN 0.274 nan 8.300 nan 0.000 0.468 214 I N 2.188 122.580 120.570 -0.296 0.000 2.545 214 I HA 0.677 4.845 4.170 -0.002 0.000 0.292 214 I C -0.617 175.512 176.117 0.020 0.000 1.040 214 I CA -0.514 60.634 61.300 -0.253 0.000 1.068 214 I CB 2.236 40.126 38.000 -0.183 0.000 1.251 214 I HN 0.942 nan 8.210 nan 0.000 0.424 215 S N 3.759 119.478 115.700 0.032 0.000 2.688 215 S HA 0.483 4.952 4.470 -0.002 0.000 0.275 215 S C -1.137 173.501 174.600 0.064 0.000 1.175 215 S CA -1.142 57.115 58.200 0.097 0.000 0.818 215 S CB 1.426 64.738 63.200 0.188 0.000 1.157 215 S HN 0.646 nan 8.310 nan 0.000 0.482 216 N N 0.410 119.148 118.700 0.062 0.000 2.479 216 N HA 0.134 4.873 4.740 -0.002 0.000 0.257 216 N C 1.186 176.717 175.510 0.034 0.000 1.232 216 N CA -0.424 52.659 53.050 0.055 0.000 0.920 216 N CB 0.302 38.816 38.487 0.045 0.000 1.105 216 N HN 0.698 nan 8.380 nan 0.000 0.444 217 I N 0.035 120.622 120.570 0.028 0.000 2.185 217 I HA -0.319 3.850 4.170 -0.002 0.000 0.246 217 I C 1.295 177.388 176.117 -0.040 0.000 1.088 217 I CA 1.748 63.043 61.300 -0.009 0.000 1.347 217 I CB -0.377 37.608 38.000 -0.023 0.000 1.041 217 I HN 0.648 nan 8.210 nan 0.000 0.415 218 D N 0.189 120.569 120.400 -0.033 0.000 2.434 218 D HA -0.001 4.638 4.640 -0.002 0.000 0.232 218 D C 0.624 176.903 176.300 -0.034 0.000 1.166 218 D CA -0.028 53.945 54.000 -0.045 0.000 0.830 218 D CB -0.051 40.723 40.800 -0.044 0.000 0.960 218 D HN 0.053 nan 8.370 nan 0.000 0.497 219 S N 0.419 116.109 115.700 -0.017 0.000 2.562 219 S HA 0.332 4.801 4.470 -0.002 0.000 0.281 219 S C 0.128 174.708 174.600 -0.033 0.000 1.333 219 S CA -0.293 57.897 58.200 -0.018 0.000 1.052 219 S CB 0.455 63.667 63.200 0.020 0.000 0.884 219 S HN 0.465 nan 8.310 nan 0.000 0.506 220 S N 3.994 119.656 115.700 -0.063 0.000 2.651 220 S HA 0.575 5.044 4.470 -0.002 0.000 0.279 220 S C -0.555 173.977 174.600 -0.113 0.000 1.148 220 S CA -1.059 57.097 58.200 -0.072 0.000 0.837 220 S CB 0.442 63.606 63.200 -0.059 0.000 1.138 220 S HN 0.686 nan 8.310 nan 0.000 0.478 221 I N 2.167 122.669 120.570 -0.113 0.000 2.598 221 I HA 0.208 4.376 4.170 -0.002 0.000 0.284 221 I C -2.204 173.845 176.117 -0.114 0.000 1.140 221 I CA -1.406 59.810 61.300 -0.139 0.000 1.420 221 I CB -0.047 37.882 38.000 -0.118 0.000 1.387 221 I HN 0.450 nan 8.210 nan 0.000 0.553 222 P HA 0.103 nan 4.420 nan 0.000 0.271 222 P C -0.603 176.657 177.300 -0.067 0.000 1.216 222 P CA -0.228 62.820 63.100 -0.087 0.000 0.776 222 P CB 0.589 32.236 31.700 -0.088 0.000 0.881 223 S N 1.735 117.406 115.700 -0.048 0.000 2.549 223 S HA 0.324 4.793 4.470 -0.002 0.000 0.286 223 S C 1.499 176.078 174.600 -0.034 0.000 1.314 223 S CA 0.876 59.052 58.200 -0.040 0.000 1.062 223 S CB -0.314 62.867 63.200 -0.031 0.000 0.865 223 S HN 0.921 nan 8.310 nan 0.000 0.498 224 G N 2.096 110.875 108.800 -0.035 0.000 2.168 224 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 224 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 224 G C 0.524 175.406 174.900 -0.029 0.000 0.997 224 G CA 0.437 45.519 45.100 -0.030 0.000 0.708 224 G HN 1.129 nan 8.290 nan 0.000 0.520 225 S N -0.022 115.653 115.700 -0.042 0.000 2.768 225 S HA 0.416 4.885 4.470 -0.002 0.000 0.246 225 S C 1.103 175.675 174.600 -0.047 0.000 1.006 225 S CA 0.725 58.900 58.200 -0.043 0.000 1.075 225 S CB -0.209 62.945 63.200 -0.076 0.000 0.786 225 S HN 1.270 nan 8.310 nan 0.000 0.468 226 T N -1.915 112.615 114.554 -0.041 0.000 2.770 226 T HA 0.673 5.022 4.350 -0.002 0.000 0.281 226 T C 1.266 175.950 174.700 -0.028 0.000 0.981 226 T CA -0.082 61.993 62.100 -0.042 0.000 0.955 226 T CB 0.154 68.995 68.868 -0.045 0.000 1.060 226 T HN 1.150 nan 8.240 nan 0.000 0.531 227 G N 1.769 110.550 108.800 -0.031 0.000 2.574 227 G HA2 -0.397 3.561 3.960 -0.002 0.000 0.286 227 G HA3 -0.397 3.561 3.960 -0.002 0.000 0.286 227 G C 0.840 175.752 174.900 0.018 0.000 1.212 227 G CA 1.009 46.095 45.100 -0.024 0.000 0.979 227 G HN 1.237 nan 8.290 nan 0.000 0.557 228 R N 0.405 120.933 120.500 0.047 0.000 2.211 228 R HA 0.060 4.398 4.340 -0.002 0.000 0.240 228 R C 2.417 178.773 176.300 0.094 0.000 1.144 228 R CA 2.170 58.328 56.100 0.097 0.000 0.992 228 R CB -0.513 29.851 30.300 0.106 0.000 0.869 228 R HN 0.493 nan 8.270 nan 0.000 0.462 229 L N 1.053 122.320 121.223 0.073 0.000 2.599 229 L HA 0.159 4.498 4.340 -0.002 0.000 0.230 229 L C 0.641 177.552 176.870 0.070 0.000 1.141 229 L CA 0.087 54.993 54.840 0.111 0.000 0.877 229 L CB -0.306 41.801 42.059 0.081 0.000 1.009 229 L HN 0.220 nan 8.230 nan 0.000 0.447 230 L N 0.506 121.740 121.223 0.018 0.000 3.976 230 L HA -0.304 4.034 4.340 -0.002 0.000 0.418 230 L C 1.211 177.990 176.870 -0.151 0.000 1.177 230 L CA 0.413 55.227 54.840 -0.043 0.000 0.968 230 L CB -2.460 39.592 42.059 -0.012 0.000 1.933 230 L HN 0.556 nan 8.230 nan 0.000 0.976 231 G N -1.045 107.662 108.800 -0.154 0.000 2.187 231 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.261 231 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.261 231 G C 0.663 175.323 174.900 -0.399 0.000 1.000 231 G CA 0.687 45.650 45.100 -0.228 0.000 0.718 231 G HN 0.481 nan 8.290 nan 0.000 0.519 232 L N -2.579 118.352 121.223 -0.486 0.000 2.624 232 L HA 0.472 4.810 4.340 -0.002 0.000 0.222 232 L C 0.577 176.857 176.870 -0.983 0.000 1.046 232 L CA 0.079 54.381 54.840 -0.897 0.000 0.872 232 L CB 0.245 41.565 42.059 -1.231 0.000 1.190 232 L HN 0.115 nan 8.230 nan 0.000 0.487 233 F N 0.286 120.154 119.950 -0.135 0.000 2.522 233 F HA 0.399 4.925 4.527 -0.002 0.000 0.324 233 F C -1.541 174.215 175.800 -0.073 0.000 1.077 233 F CA -2.225 55.720 58.000 -0.093 0.000 0.944 233 F CB 0.639 39.597 39.000 -0.069 0.000 1.175 233 F HN -0.295 nan 8.300 nan 0.000 0.468 234 P HA -0.053 nan 4.420 nan 0.000 0.220 234 P C -0.560 176.774 177.300 0.055 0.000 1.152 234 P CA 1.303 64.434 63.100 0.050 0.000 0.812 234 P CB 0.305 32.027 31.700 0.036 0.000 0.792 235 D N -2.092 118.356 120.400 0.079 0.000 2.752 235 D HA 0.441 5.080 4.640 -0.002 0.000 0.313 235 D C -0.471 175.842 176.300 0.022 0.000 1.225 235 D CA -0.974 53.050 54.000 0.040 0.000 0.976 235 D CB 0.034 40.844 40.800 0.017 0.000 1.443 235 D HN -0.134 nan 8.370 nan 0.000 0.515 236 A N -0.250 122.565 122.820 -0.008 0.000 2.532 236 A HA 0.244 4.563 4.320 -0.002 0.000 0.273 236 A C 0.067 177.606 177.584 -0.075 0.000 1.342 236 A CA -0.483 51.527 52.037 -0.044 0.000 0.929 236 A CB -1.414 17.573 19.000 -0.021 0.000 1.051 236 A HN 0.459 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.656 118.700 -0.073 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667