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 3enr_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 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 D N 1.313 121.724 120.400 0.019 0.000 2.317 2 D HA 0.579 5.213 4.640 -0.011 0.000 0.234 2 D C -0.584 175.734 176.300 0.031 0.000 1.112 2 D CA 0.598 54.603 54.000 0.008 0.000 0.840 2 D CB 1.159 41.941 40.800 -0.031 0.000 1.078 2 D HN 0.413 nan 8.370 nan 0.000 0.486 3 T N 3.912 118.495 114.554 0.047 0.000 2.817 3 T HA 0.425 4.768 4.350 -0.011 0.000 0.293 3 T C 0.044 174.785 174.700 0.069 0.000 0.964 3 T CA -0.424 61.722 62.100 0.076 0.000 1.085 3 T CB 0.539 69.464 68.868 0.095 0.000 0.921 3 T HN 0.187 nan 8.240 nan 0.000 0.502 4 I N 3.607 124.238 120.570 0.102 0.000 2.534 4 I HA 0.405 4.568 4.170 -0.011 0.000 0.288 4 I C -0.678 175.540 176.117 0.169 0.000 1.077 4 I CA -0.784 60.569 61.300 0.088 0.000 1.051 4 I CB 2.018 39.967 38.000 -0.086 0.000 1.234 4 I HN 0.323 nan 8.210 nan 0.000 0.425 5 V N 5.003 125.005 119.914 0.147 0.000 2.487 5 V HA 0.902 5.015 4.120 -0.011 0.000 0.298 5 V C 0.005 176.200 176.094 0.168 0.000 1.028 5 V CA -0.383 62.017 62.300 0.167 0.000 0.860 5 V CB 1.797 33.708 31.823 0.147 0.000 0.991 5 V HN 0.924 nan 8.190 nan 0.000 0.427 6 A N 4.037 126.983 122.820 0.211 0.000 2.594 6 A HA 0.923 5.236 4.320 -0.011 0.000 0.291 6 A C -1.533 176.201 177.584 0.250 0.000 1.105 6 A CA -0.591 51.575 52.037 0.215 0.000 0.694 6 A CB 2.258 21.370 19.000 0.188 0.000 1.291 6 A HN 0.667 nan 8.150 nan 0.000 0.410 7 V N 2.102 122.190 119.914 0.290 0.000 2.376 7 V HA 0.409 4.522 4.120 -0.011 0.000 0.287 7 V C -0.316 175.892 176.094 0.190 0.000 1.015 7 V CA -0.416 62.039 62.300 0.258 0.000 0.834 7 V CB 1.045 33.070 31.823 0.338 0.000 1.001 7 V HN 0.985 nan 8.190 nan 0.000 0.428 8 E N 5.108 125.378 120.200 0.117 0.000 2.231 8 E HA 0.675 5.019 4.350 -0.011 0.000 0.277 8 E C -1.262 175.303 176.600 -0.058 0.000 0.999 8 E CA -0.970 55.461 56.400 0.052 0.000 0.827 8 E CB 1.914 31.660 29.700 0.077 0.000 1.101 8 E HN 0.342 nan 8.360 nan 0.000 0.393 9 L N 2.943 124.087 121.223 -0.131 0.000 2.504 9 L HA 0.209 4.542 4.340 -0.011 0.000 0.249 9 L C -0.634 176.237 176.870 0.001 0.000 1.120 9 L CA -0.320 54.330 54.840 -0.317 0.000 0.997 9 L CB 0.530 42.242 42.059 -0.577 0.000 1.349 9 L HN 0.620 nan 8.230 nan 0.000 0.439 10 D N 0.625 120.995 120.400 -0.049 0.000 2.374 10 D HA 0.067 4.700 4.640 -0.011 0.000 0.240 10 D C 1.331 177.643 176.300 0.020 0.000 1.229 10 D CA 0.160 54.088 54.000 -0.119 0.000 0.895 10 D CB 1.097 41.538 40.800 -0.598 0.000 1.046 10 D HN 0.560 nan 8.370 nan 0.000 0.498 11 T N 1.160 115.815 114.554 0.169 0.000 3.023 11 T HA -0.072 4.272 4.350 -0.011 0.000 0.266 11 T C 0.783 175.552 174.700 0.114 0.000 1.093 11 T CA 0.411 62.585 62.100 0.123 0.000 1.129 11 T CB -0.081 68.858 68.868 0.119 0.000 0.899 11 T HN 0.329 nan 8.240 nan 0.000 0.491 12 Y N 3.034 123.346 120.300 0.020 0.000 2.328 12 Y HA 0.484 5.028 4.550 -0.011 0.000 0.337 12 Y C -2.959 172.987 175.900 0.078 0.000 0.966 12 Y CA -3.245 54.869 58.100 0.024 0.000 1.136 12 Y CB 1.884 40.379 38.460 0.058 0.000 1.170 12 Y HN -0.046 nan 8.280 nan 0.000 0.470 13 P HA 0.221 nan 4.420 nan 0.000 0.280 13 P C -1.372 175.806 177.300 -0.203 0.000 1.300 13 P CA -0.012 62.966 63.100 -0.203 0.000 0.785 13 P CB 0.279 31.816 31.700 -0.272 0.000 0.874 14 N N 1.478 120.178 118.700 0.000 0.000 3.194 14 N HA 0.056 4.790 4.740 -0.011 0.000 0.271 14 N C 0.951 176.452 175.510 -0.015 0.000 1.308 14 N CA -0.216 52.866 53.050 0.053 0.000 1.042 14 N CB 0.240 38.810 38.487 0.139 0.000 1.310 14 N HN 0.337 nan 8.380 nan 0.000 0.502 15 T N -1.546 112.971 114.554 -0.061 0.000 2.751 15 T HA -0.319 4.025 4.350 -0.011 0.000 0.268 15 T C 1.471 176.143 174.700 -0.046 0.000 1.045 15 T CA 1.674 63.728 62.100 -0.076 0.000 1.142 15 T CB -0.229 68.597 68.868 -0.069 0.000 0.851 15 T HN 0.535 nan 8.240 nan 0.000 0.474 16 D N 2.503 122.894 120.400 -0.015 0.000 2.144 16 D HA -0.111 4.522 4.640 -0.011 0.000 0.200 16 D C 1.857 178.149 176.300 -0.014 0.000 0.978 16 D CA 1.127 55.123 54.000 -0.006 0.000 0.833 16 D CB -0.396 40.413 40.800 0.015 0.000 0.961 16 D HN 0.715 nan 8.370 nan 0.000 0.470 17 I N -3.967 116.595 120.570 -0.013 0.000 3.874 17 I HA 0.547 4.711 4.170 -0.011 0.000 0.331 17 I C 1.205 177.293 176.117 -0.049 0.000 1.489 17 I CA -0.097 61.189 61.300 -0.024 0.000 1.187 17 I CB 0.569 38.564 38.000 -0.008 0.000 1.150 17 I HN 0.110 nan 8.210 nan 0.000 0.412 18 G N 0.746 109.508 108.800 -0.064 0.000 2.217 18 G HA2 -0.266 3.688 3.960 -0.011 0.000 0.246 18 G HA3 -0.266 3.688 3.960 -0.011 0.000 0.246 18 G C -0.122 174.689 174.900 -0.147 0.000 0.990 18 G CA 0.121 45.165 45.100 -0.093 0.000 0.627 18 G HN 0.501 nan 8.290 nan 0.000 0.522 19 D N 2.521 122.836 120.400 -0.143 0.000 2.488 19 D HA 0.437 5.071 4.640 -0.011 0.000 0.238 19 D C -1.667 174.395 176.300 -0.397 0.000 1.138 19 D CA -0.530 53.309 54.000 -0.267 0.000 0.873 19 D CB 0.835 41.586 40.800 -0.081 0.000 1.183 19 D HN 0.182 nan 8.370 nan 0.000 0.458 20 P HA 0.034 nan 4.420 nan 0.000 0.272 20 P C 0.171 177.057 177.300 -0.689 0.000 1.240 20 P CA -0.224 62.441 63.100 -0.725 0.000 0.791 20 P CB 0.456 31.484 31.700 -1.120 0.000 0.978 21 S N 0.004 115.392 115.700 -0.519 0.000 2.981 21 S HA 0.070 4.533 4.470 -0.011 0.000 0.235 21 S C -0.118 174.406 174.600 -0.126 0.000 0.983 21 S CA 0.148 58.204 58.200 -0.239 0.000 1.051 21 S CB -1.557 61.620 63.200 -0.038 0.000 0.814 21 S HN 0.478 nan 8.310 nan 0.000 0.518 22 Y N -3.821 116.462 120.300 -0.028 0.000 2.677 22 Y HA 0.654 5.197 4.550 -0.011 0.000 0.334 22 Y C -3.407 172.584 175.900 0.151 0.000 1.196 22 Y CA -3.103 54.998 58.100 0.002 0.000 1.059 22 Y CB -0.116 38.346 38.460 0.003 0.000 1.315 22 Y HN -0.191 nan 8.280 nan 0.000 0.455 23 P HA 0.105 nan 4.420 nan 0.000 0.264 23 P C -0.871 176.732 177.300 0.505 0.000 1.193 23 P CA 1.065 64.308 63.100 0.237 0.000 0.763 23 P CB 0.513 32.189 31.700 -0.040 0.000 0.810 24 H N 2.366 121.688 119.070 0.419 0.000 2.960 24 H HA 0.663 5.212 4.556 -0.011 0.000 0.338 24 H C -0.406 175.156 175.328 0.390 0.000 1.261 24 H CA -1.328 54.989 56.048 0.449 0.000 1.136 24 H CB 1.322 31.216 29.762 0.220 0.000 1.875 24 H HN 0.369 nan 8.280 nan 0.000 0.550 25 I N -1.000 119.752 120.570 0.305 0.000 2.474 25 I HA 0.852 5.015 4.170 -0.011 0.000 0.294 25 I C -0.326 175.891 176.117 0.167 0.000 1.005 25 I CA -0.782 60.555 61.300 0.063 0.000 1.113 25 I CB 2.157 40.096 38.000 -0.101 0.000 1.289 25 I HN 0.782 nan 8.210 nan 0.000 0.436 26 G N 5.506 114.386 108.800 0.132 0.000 2.695 26 G HA2 0.702 4.656 3.960 -0.011 0.000 0.290 26 G HA3 0.702 4.656 3.960 -0.011 0.000 0.290 26 G C -1.472 173.493 174.900 0.109 0.000 1.410 26 G CA -0.854 44.331 45.100 0.141 0.000 0.844 26 G HN 0.634 nan 8.290 nan 0.000 0.478 27 I N 1.645 122.258 120.570 0.072 0.000 2.390 27 I HA 0.235 4.399 4.170 -0.011 0.000 0.283 27 I C -1.092 175.021 176.117 -0.007 0.000 1.016 27 I CA -0.736 60.608 61.300 0.073 0.000 1.151 27 I CB 1.668 39.726 38.000 0.096 0.000 1.293 27 I HN 0.230 nan 8.210 nan 0.000 0.458 28 D N 8.080 128.520 120.400 0.067 0.000 2.317 28 D HA 0.349 4.982 4.640 -0.011 0.000 0.234 28 D C -0.082 176.263 176.300 0.076 0.000 1.112 28 D CA -0.195 53.826 54.000 0.034 0.000 0.840 28 D CB 2.084 42.956 40.800 0.121 0.000 1.078 28 D HN 0.207 nan 8.370 nan 0.000 0.486 29 I N 2.538 123.103 120.570 -0.008 0.000 2.337 29 I HA 0.087 4.251 4.170 -0.011 0.000 0.285 29 I C 0.953 177.098 176.117 0.046 0.000 1.041 29 I CA -0.353 60.982 61.300 0.058 0.000 1.199 29 I CB 0.494 38.527 38.000 0.055 0.000 1.370 29 I HN 0.425 nan 8.210 nan 0.000 0.470 30 K N 1.842 122.326 120.400 0.140 0.000 3.349 30 K HA -0.204 4.109 4.320 -0.011 0.000 0.310 30 K C 0.297 176.875 176.600 -0.037 0.000 1.267 30 K CA 1.032 57.411 56.287 0.155 0.000 0.920 30 K CB -0.918 31.637 32.500 0.092 0.000 1.240 30 K HN 0.624 nan 8.250 nan 0.000 0.453 31 S N -0.587 114.908 115.700 -0.341 0.000 2.536 31 S HA 0.345 4.809 4.470 -0.011 0.000 0.271 31 S C 0.303 174.240 174.600 -1.105 0.000 1.134 31 S CA -0.379 57.396 58.200 -0.708 0.000 0.897 31 S CB 2.363 65.361 63.200 -0.338 0.000 1.094 31 S HN 0.095 nan 8.310 nan 0.000 0.473 32 V N 4.211 123.362 119.914 -1.271 0.000 3.078 32 V HA 0.187 4.301 4.120 -0.011 0.000 0.265 32 V C 0.848 176.764 176.094 -0.298 0.000 1.122 32 V CA 1.283 63.140 62.300 -0.738 0.000 1.141 32 V CB -0.568 31.055 31.823 -0.333 0.000 0.735 32 V HN 0.715 nan 8.190 nan 0.000 0.498 33 R N 1.643 121.969 120.500 -0.290 0.000 2.296 33 R HA 0.291 4.625 4.340 -0.011 0.000 0.327 33 R C 0.435 176.639 176.300 -0.159 0.000 1.137 33 R CA -0.059 55.940 56.100 -0.169 0.000 1.020 33 R CB 0.520 30.732 30.300 -0.147 0.000 1.110 33 R HN 0.419 nan 8.270 nan 0.000 0.499 34 S N 2.513 118.148 115.700 -0.107 0.000 2.561 34 S HA -0.049 4.415 4.470 -0.011 0.000 0.294 34 S C 1.126 175.637 174.600 -0.150 0.000 1.294 34 S CA -0.110 58.033 58.200 -0.095 0.000 1.055 34 S CB 0.759 63.953 63.200 -0.010 0.000 0.819 34 S HN 0.467 nan 8.310 nan 0.000 0.503 35 K N 0.793 121.043 120.400 -0.250 0.000 2.487 35 K HA 0.185 4.498 4.320 -0.011 0.000 0.192 35 K C 0.086 176.510 176.600 -0.293 0.000 1.027 35 K CA 0.432 56.485 56.287 -0.390 0.000 1.054 35 K CB -0.058 31.904 32.500 -0.897 0.000 0.824 35 K HN 0.513 nan 8.250 nan 0.000 0.510 36 K N 0.087 120.398 120.400 -0.149 0.000 2.609 36 K HA 0.074 4.388 4.320 -0.011 0.000 0.261 36 K C -1.244 175.378 176.600 0.036 0.000 0.945 36 K CA -0.169 56.111 56.287 -0.011 0.000 0.898 36 K CB 0.948 33.493 32.500 0.075 0.000 1.349 36 K HN 0.047 nan 8.250 nan 0.000 0.420 37 T N -0.058 114.535 114.554 0.065 0.000 2.858 37 T HA 0.978 5.322 4.350 -0.011 0.000 0.285 37 T C -0.981 173.818 174.700 0.165 0.000 1.052 37 T CA -0.563 61.609 62.100 0.120 0.000 1.009 37 T CB 1.895 70.796 68.868 0.055 0.000 1.241 37 T HN 0.793 nan 8.240 nan 0.000 0.542 38 A N 0.711 123.679 122.820 0.246 0.000 2.566 38 A HA 0.670 4.984 4.320 -0.011 0.000 0.297 38 A C -0.689 177.129 177.584 0.390 0.000 1.059 38 A CA -0.978 51.215 52.037 0.260 0.000 0.691 38 A CB 1.342 20.455 19.000 0.188 0.000 1.282 38 A HN 1.031 nan 8.150 nan 0.000 0.401 39 K N 0.905 121.518 120.400 0.355 0.000 2.451 39 K HA 0.218 4.531 4.320 -0.011 0.000 0.280 39 K C -1.068 175.753 176.600 0.367 0.000 1.020 39 K CA 0.216 56.704 56.287 0.335 0.000 1.008 39 K CB 0.409 32.819 32.500 -0.150 0.000 0.917 39 K HN 0.657 nan 8.250 nan 0.000 0.478 40 W N 6.016 127.441 121.300 0.209 0.000 2.499 40 W HA 0.312 4.966 4.660 -0.010 0.000 0.320 40 W C -1.152 175.463 176.519 0.161 0.000 1.010 40 W CA -1.178 56.275 57.345 0.181 0.000 1.267 40 W CB 0.619 30.196 29.460 0.195 0.000 1.316 40 W HN 0.485 nan 8.180 nan 0.000 0.431 41 N N 6.569 125.310 118.700 0.069 0.000 2.744 41 N HA -0.017 4.717 4.740 -0.011 0.000 0.290 41 N C 0.542 175.827 175.510 -0.375 0.000 1.206 41 N CA 0.219 53.192 53.050 -0.128 0.000 1.119 41 N CB 0.013 38.489 38.487 -0.020 0.000 1.449 41 N HN 0.392 nan 8.380 nan 0.000 0.514 42 M N 1.221 120.348 119.600 -0.787 0.000 2.248 42 M HA -0.064 4.409 4.480 -0.011 0.000 0.343 42 M C -0.220 175.769 176.300 -0.518 0.000 1.243 42 M CA 0.893 55.624 55.300 -0.947 0.000 1.025 42 M CB 0.040 32.047 32.600 -0.989 0.000 1.759 42 M HN 0.369 nan 8.290 nan 0.000 0.452 43 Q N 3.962 123.438 119.800 -0.541 0.000 2.320 43 Q HA 0.297 4.630 4.340 -0.011 0.000 0.268 43 Q C -0.894 174.951 176.000 -0.258 0.000 1.023 43 Q CA -0.486 55.006 55.803 -0.519 0.000 0.744 43 Q CB 1.263 29.458 28.738 -0.905 0.000 1.246 43 Q HN 0.671 nan 8.270 nan 0.000 0.462 44 N N 0.503 119.117 118.700 -0.144 0.000 2.458 44 N HA 0.152 4.885 4.740 -0.011 0.000 0.258 44 N C 0.906 176.409 175.510 -0.011 0.000 1.219 44 N CA 1.368 54.395 53.050 -0.037 0.000 0.902 44 N CB 0.409 38.876 38.487 -0.033 0.000 1.076 44 N HN 0.833 nan 8.380 nan 0.000 0.455 45 G N 1.150 109.981 108.800 0.052 0.000 2.168 45 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.257 45 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.257 45 G C -0.193 174.746 174.900 0.067 0.000 0.997 45 G CA 0.331 45.467 45.100 0.060 0.000 0.708 45 G HN 0.469 nan 8.290 nan 0.000 0.520 46 K N -0.467 119.991 120.400 0.096 0.000 2.221 46 K HA 0.683 4.997 4.320 -0.011 0.000 0.243 46 K C 0.208 176.954 176.600 0.245 0.000 0.968 46 K CA -0.844 55.525 56.287 0.136 0.000 0.846 46 K CB 2.134 34.651 32.500 0.029 0.000 1.141 46 K HN 0.131 nan 8.250 nan 0.000 0.434 47 V N 1.328 121.344 119.914 0.171 0.000 2.364 47 V HA 0.467 4.580 4.120 -0.011 0.000 0.272 47 V C 0.742 176.732 176.094 -0.173 0.000 1.036 47 V CA -0.738 61.560 62.300 -0.004 0.000 0.880 47 V CB 0.884 32.704 31.823 -0.005 0.000 0.991 47 V HN 0.827 nan 8.190 nan 0.000 0.460 48 G N 3.015 111.328 108.800 -0.811 0.000 2.537 48 G HA2 0.720 4.673 3.960 -0.011 0.000 0.323 48 G HA3 0.720 4.673 3.960 -0.011 0.000 0.323 48 G C -0.746 173.486 174.900 -1.113 0.000 1.207 48 G CA -0.548 43.747 45.100 -1.343 0.000 0.976 48 G HN 0.572 nan 8.290 nan 0.000 0.487 49 T N -0.094 114.067 114.554 -0.655 0.000 2.928 49 T HA 0.650 4.994 4.350 -0.011 0.000 0.296 49 T C -0.376 174.155 174.700 -0.282 0.000 1.000 49 T CA -0.158 61.711 62.100 -0.385 0.000 0.989 49 T CB 1.629 70.360 68.868 -0.230 0.000 1.005 49 T HN 0.949 nan 8.240 nan 0.000 0.442 50 A N 3.169 125.685 122.820 -0.506 0.000 2.331 50 A HA 0.739 5.053 4.320 -0.011 0.000 0.320 50 A C -0.759 176.490 177.584 -0.559 0.000 1.138 50 A CA -0.743 50.978 52.037 -0.527 0.000 0.790 50 A CB 0.758 19.239 19.000 -0.864 0.000 1.206 50 A HN 0.940 nan 8.150 nan 0.000 0.470 51 H N 2.014 120.940 119.070 -0.240 0.000 2.547 51 H HA 0.516 5.065 4.556 -0.011 0.000 0.342 51 H C -1.397 173.870 175.328 -0.101 0.000 1.048 51 H CA -0.355 55.604 56.048 -0.148 0.000 1.204 51 H CB 1.772 31.472 29.762 -0.104 0.000 1.493 51 H HN 0.478 nan 8.280 nan 0.000 0.511 52 I N 4.776 125.363 120.570 0.028 0.000 2.465 52 I HA 0.298 4.462 4.170 -0.011 0.000 0.291 52 I C 0.137 176.263 176.117 0.015 0.000 1.014 52 I CA -0.503 60.831 61.300 0.056 0.000 1.093 52 I CB 1.738 39.799 38.000 0.103 0.000 1.267 52 I HN 0.446 nan 8.210 nan 0.000 0.431 53 I N 2.979 123.525 120.570 -0.040 0.000 2.865 53 I HA 0.721 4.885 4.170 -0.011 0.000 0.302 53 I C -1.740 174.226 176.117 -0.250 0.000 1.140 53 I CA -1.035 60.155 61.300 -0.183 0.000 1.021 53 I CB 2.525 40.446 38.000 -0.131 0.000 1.233 53 I HN 0.616 nan 8.210 nan 0.000 0.427 54 Y N 3.819 123.735 120.300 -0.641 0.000 2.558 54 Y HA 0.552 5.095 4.550 -0.011 0.000 0.333 54 Y C -1.949 173.714 175.900 -0.396 0.000 1.125 54 Y CA -0.657 57.119 58.100 -0.540 0.000 1.039 54 Y CB 1.939 39.933 38.460 -0.776 0.000 1.331 54 Y HN 0.956 nan 8.280 nan 0.000 0.456 55 N N 0.337 118.490 118.700 -0.912 0.000 2.277 55 N HA 0.324 5.057 4.740 -0.011 0.000 0.286 55 N C -0.654 174.373 175.510 -0.805 0.000 1.140 55 N CA -0.245 52.458 53.050 -0.578 0.000 0.799 55 N CB 1.894 40.187 38.487 -0.323 0.000 1.596 55 N HN 0.473 nan 8.380 nan 0.000 0.473 56 S N -0.058 115.424 115.700 -0.363 0.000 2.603 56 S HA -0.018 4.445 4.470 -0.011 0.000 0.229 56 S C 1.063 175.558 174.600 -0.175 0.000 0.972 56 S CA 0.478 58.556 58.200 -0.204 0.000 0.935 56 S CB -0.424 62.794 63.200 0.032 0.000 0.769 56 S HN 0.385 nan 8.310 nan 0.000 0.536 57 V N 1.930 121.726 119.914 -0.197 0.000 2.426 57 V HA -0.010 4.104 4.120 -0.011 0.000 0.242 57 V C 2.029 178.030 176.094 -0.155 0.000 1.036 57 V CA 1.556 63.772 62.300 -0.140 0.000 1.044 57 V CB -0.492 31.262 31.823 -0.115 0.000 0.688 57 V HN 0.402 nan 8.190 nan 0.000 0.462 58 D N -0.183 120.092 120.400 -0.208 0.000 2.289 58 D HA 0.003 4.637 4.640 -0.011 0.000 0.207 58 D C 0.900 177.083 176.300 -0.195 0.000 0.966 58 D CA 0.221 54.111 54.000 -0.183 0.000 0.868 58 D CB -0.171 40.516 40.800 -0.188 0.000 0.943 58 D HN 0.382 nan 8.370 nan 0.000 0.514 59 K N 0.265 120.492 120.400 -0.289 0.000 3.156 59 K HA -0.242 4.071 4.320 -0.011 0.000 0.266 59 K C 0.157 176.702 176.600 -0.091 0.000 0.966 59 K CA 0.326 56.494 56.287 -0.200 0.000 0.719 59 K CB -1.109 31.355 32.500 -0.059 0.000 1.333 59 K HN 0.180 nan 8.250 nan 0.000 0.468 60 R N 1.154 121.544 120.500 -0.183 0.000 2.575 60 R HA 0.421 4.754 4.340 -0.011 0.000 0.293 60 R C -1.548 174.818 176.300 0.110 0.000 0.983 60 R CA -0.913 55.172 56.100 -0.024 0.000 0.887 60 R CB 1.103 31.357 30.300 -0.078 0.000 1.184 60 R HN 0.119 nan 8.270 nan 0.000 0.445 61 L N 2.913 124.300 121.223 0.272 0.000 2.296 61 L HA 0.544 4.877 4.340 -0.011 0.000 0.286 61 L C -1.352 175.636 176.870 0.197 0.000 1.023 61 L CA 0.234 55.265 54.840 0.319 0.000 0.812 61 L CB 1.915 44.208 42.059 0.389 0.000 1.223 61 L HN 0.629 nan 8.230 nan 0.000 0.421 62 S N 3.370 119.147 115.700 0.129 0.000 2.570 62 S HA 0.985 5.449 4.470 -0.011 0.000 0.286 62 S C -0.897 173.756 174.600 0.089 0.000 1.099 62 S CA -0.437 57.820 58.200 0.095 0.000 0.913 62 S CB 1.843 65.066 63.200 0.037 0.000 1.085 62 S HN 0.938 nan 8.310 nan 0.000 0.480 63 A N 1.151 124.017 122.820 0.076 0.000 2.498 63 A HA 0.882 5.196 4.320 -0.011 0.000 0.298 63 A C -1.516 176.081 177.584 0.022 0.000 1.075 63 A CA -0.749 51.321 52.037 0.056 0.000 0.714 63 A CB 1.419 20.459 19.000 0.067 0.000 1.299 63 A HN 0.684 nan 8.150 nan 0.000 0.407 64 V N 1.488 121.405 119.914 0.006 0.000 2.569 64 V HA 0.492 4.605 4.120 -0.011 0.000 0.301 64 V C -0.723 175.361 176.094 -0.016 0.000 1.044 64 V CA -0.529 61.769 62.300 -0.004 0.000 0.874 64 V CB 1.516 33.323 31.823 -0.027 0.000 1.002 64 V HN 0.748 nan 8.190 nan 0.000 0.424 65 V N 3.745 123.624 119.914 -0.059 0.000 2.513 65 V HA 0.901 5.014 4.120 -0.011 0.000 0.299 65 V C 0.087 176.181 176.094 -0.000 0.000 1.035 65 V CA -0.296 61.938 62.300 -0.110 0.000 0.889 65 V CB 1.774 33.373 31.823 -0.373 0.000 0.988 65 V HN 1.045 nan 8.190 nan 0.000 0.440 66 S N 3.392 119.060 115.700 -0.053 0.000 2.570 66 S HA 0.832 5.296 4.470 -0.011 0.000 0.270 66 S C -1.641 172.855 174.600 -0.174 0.000 1.149 66 S CA -0.793 57.408 58.200 0.002 0.000 0.837 66 S CB 1.718 64.941 63.200 0.039 0.000 1.124 66 S HN 0.443 nan 8.310 nan 0.000 0.465 67 Y N -0.062 120.295 120.300 0.096 0.000 2.536 67 Y HA 0.600 5.144 4.550 -0.010 0.000 0.347 67 Y C -2.666 173.256 175.900 0.036 0.000 1.000 67 Y CA -2.273 55.856 58.100 0.049 0.000 1.051 67 Y CB 1.719 40.223 38.460 0.073 0.000 1.259 67 Y HN 0.472 nan 8.280 nan 0.000 0.468 68 P HA 0.132 nan 4.420 nan 0.000 0.266 68 P C -0.897 176.465 177.300 0.103 0.000 1.215 68 P CA 0.449 63.611 63.100 0.104 0.000 0.763 68 P CB 0.103 31.849 31.700 0.077 0.000 0.806 69 N N 0.901 119.650 118.700 0.082 0.000 2.816 69 N HA -0.069 4.665 4.740 -0.011 0.000 0.247 69 N C -0.757 174.799 175.510 0.076 0.000 1.100 69 N CA 0.857 53.945 53.050 0.064 0.000 0.687 69 N CB -1.542 36.972 38.487 0.044 0.000 1.003 69 N HN 0.535 nan 8.380 nan 0.000 0.554 70 A N -0.251 122.636 122.820 0.112 0.000 2.488 70 A HA 0.466 4.779 4.320 -0.011 0.000 0.295 70 A C -0.937 176.734 177.584 0.145 0.000 1.045 70 A CA -0.710 51.407 52.037 0.133 0.000 0.703 70 A CB 1.367 20.490 19.000 0.206 0.000 1.271 70 A HN 0.130 nan 8.150 nan 0.000 0.400 71 D N 1.687 122.156 120.400 0.115 0.000 2.443 71 D HA 0.218 4.852 4.640 -0.011 0.000 0.239 71 D C 0.388 176.776 176.300 0.146 0.000 1.136 71 D CA 0.954 55.017 54.000 0.105 0.000 0.879 71 D CB 0.918 41.764 40.800 0.077 0.000 1.195 71 D HN 0.471 nan 8.370 nan 0.000 0.443 72 S N 0.626 116.392 115.700 0.110 0.000 2.580 72 S HA 0.425 4.889 4.470 -0.011 0.000 0.274 72 S C 0.101 174.776 174.600 0.125 0.000 1.329 72 S CA -0.841 57.427 58.200 0.114 0.000 1.036 72 S CB 1.518 64.750 63.200 0.054 0.000 0.919 72 S HN 0.503 nan 8.310 nan 0.000 0.515 73 A N 2.604 125.514 122.820 0.149 0.000 2.292 73 A HA 0.675 4.989 4.320 -0.011 0.000 0.319 73 A C 0.071 177.701 177.584 0.077 0.000 1.206 73 A CA -0.538 51.589 52.037 0.150 0.000 0.835 73 A CB 0.581 19.723 19.000 0.236 0.000 1.164 73 A HN 0.648 nan 8.150 nan 0.000 0.505 74 T N 1.257 115.856 114.554 0.075 0.000 2.876 74 T HA 0.590 4.934 4.350 -0.011 0.000 0.289 74 T C -1.260 173.485 174.700 0.074 0.000 1.014 74 T CA -0.377 61.756 62.100 0.055 0.000 0.986 74 T CB 1.518 70.409 68.868 0.039 0.000 1.021 74 T HN 0.925 nan 8.240 nan 0.000 0.458 75 V N 2.720 122.679 119.914 0.076 0.000 2.711 75 V HA 0.706 4.820 4.120 -0.011 0.000 0.304 75 V C -1.129 175.035 176.094 0.116 0.000 1.097 75 V CA -0.296 62.066 62.300 0.103 0.000 0.906 75 V CB 2.185 34.077 31.823 0.115 0.000 1.015 75 V HN 0.959 nan 8.190 nan 0.000 0.427 76 S N 5.533 121.311 115.700 0.131 0.000 2.568 76 S HA 0.827 5.290 4.470 -0.011 0.000 0.293 76 S C -1.733 173.005 174.600 0.230 0.000 1.089 76 S CA -0.505 57.782 58.200 0.145 0.000 0.945 76 S CB 1.953 65.202 63.200 0.081 0.000 1.077 76 S HN 0.822 nan 8.310 nan 0.000 0.485 77 Y N 1.119 121.469 120.300 0.082 0.000 2.399 77 Y HA 0.295 4.839 4.550 -0.011 0.000 0.327 77 Y C -1.623 174.334 175.900 0.095 0.000 1.111 77 Y CA -0.900 57.250 58.100 0.084 0.000 1.047 77 Y CB 1.153 39.669 38.460 0.094 0.000 1.259 77 Y HN 0.559 nan 8.280 nan 0.000 0.434 78 D N 5.000 125.003 120.400 -0.661 0.000 2.339 78 D HA 0.364 4.997 4.640 -0.011 0.000 0.256 78 D C -1.042 174.903 176.300 -0.592 0.000 1.214 78 D CA 0.727 54.449 54.000 -0.464 0.000 0.877 78 D CB 1.646 42.241 40.800 -0.342 0.000 1.111 78 D HN 0.361 nan 8.370 nan 0.000 0.478 79 V N 2.879 122.711 119.914 -0.137 0.000 2.789 79 V HA 0.116 4.229 4.120 -0.011 0.000 0.300 79 V C -1.685 174.507 176.094 0.163 0.000 1.184 79 V CA -0.875 61.445 62.300 0.033 0.000 0.930 79 V CB 2.467 34.435 31.823 0.243 0.000 1.041 79 V HN 0.333 nan 8.190 nan 0.000 0.430 80 D N 5.353 125.810 120.400 0.095 0.000 2.347 80 D HA 0.341 4.975 4.640 -0.011 0.000 0.235 80 D C 1.024 177.347 176.300 0.040 0.000 1.149 80 D CA -0.162 53.898 54.000 0.101 0.000 0.850 80 D CB 1.331 42.137 40.800 0.011 0.000 1.061 80 D HN 0.553 nan 8.370 nan 0.000 0.487 81 L N 2.481 123.728 121.223 0.039 0.000 2.465 81 L HA -0.012 4.321 4.340 -0.011 0.000 0.224 81 L C 1.046 177.755 176.870 -0.268 0.000 1.145 81 L CA 0.280 55.078 54.840 -0.070 0.000 0.834 81 L CB -0.105 41.876 42.059 -0.130 0.000 0.944 81 L HN 0.313 nan 8.230 nan 0.000 0.451 82 D N 0.893 121.022 120.400 -0.452 0.000 2.351 82 D HA -0.132 4.501 4.640 -0.011 0.000 0.216 82 D C 1.164 177.002 176.300 -0.771 0.000 0.968 82 D CA 0.911 54.273 54.000 -1.063 0.000 0.899 82 D CB -0.101 40.283 40.800 -0.693 0.000 0.907 82 D HN 0.613 nan 8.370 nan 0.000 0.514 83 N N -0.742 117.765 118.700 -0.322 0.000 2.232 83 N HA -0.002 4.732 4.740 -0.011 0.000 0.240 83 N C 0.776 176.280 175.510 -0.011 0.000 1.307 83 N CA 0.068 53.037 53.050 -0.135 0.000 0.859 83 N CB 0.651 39.077 38.487 -0.102 0.000 1.260 83 N HN 0.142 nan 8.380 nan 0.000 0.501 84 V N -1.445 118.483 119.914 0.023 0.000 3.480 84 V HA 0.478 4.592 4.120 -0.011 0.000 0.263 84 V C -0.185 175.987 176.094 0.130 0.000 1.442 84 V CA 0.180 62.527 62.300 0.080 0.000 1.053 84 V CB 0.343 32.217 31.823 0.086 0.000 0.846 84 V HN 0.056 nan 8.190 nan 0.000 0.440 85 L N 2.385 123.718 121.223 0.184 0.000 2.341 85 L HA 0.647 4.981 4.340 -0.011 0.000 0.267 85 L C -2.527 174.645 176.870 0.502 0.000 1.009 85 L CA -2.029 52.981 54.840 0.284 0.000 0.819 85 L CB 2.655 44.879 42.059 0.274 0.000 1.323 85 L HN 0.045 nan 8.230 nan 0.000 0.425 86 P HA 0.113 nan 4.420 nan 0.000 0.276 86 P C 0.057 177.395 177.300 0.064 0.000 1.244 86 P CA -0.347 62.939 63.100 0.310 0.000 0.801 86 P CB 1.134 32.937 31.700 0.171 0.000 1.006 87 E N 0.364 120.298 120.200 -0.443 0.000 2.114 87 E HA -0.182 4.161 4.350 -0.011 0.000 0.199 87 E C -0.250 175.959 176.600 -0.652 0.000 1.008 87 E CA 1.646 57.326 56.400 -1.200 0.000 0.810 87 E CB -0.023 29.139 29.700 -0.897 0.000 0.739 87 E HN 0.494 nan 8.360 nan 0.000 0.456 88 W N 0.133 121.267 121.300 -0.276 0.000 2.529 88 W HA 0.332 4.985 4.660 -0.012 0.000 0.321 88 W C -0.040 176.433 176.519 -0.075 0.000 1.047 88 W CA -0.701 56.547 57.345 -0.162 0.000 1.216 88 W CB 1.227 30.567 29.460 -0.200 0.000 1.357 88 W HN -0.221 nan 8.180 nan 0.000 0.489 89 V N 0.265 120.282 119.914 0.171 0.000 3.084 89 V HA 0.713 4.826 4.120 -0.011 0.000 0.311 89 V C -0.839 175.302 176.094 0.079 0.000 1.311 89 V CA -1.702 60.656 62.300 0.097 0.000 1.062 89 V CB 2.208 34.055 31.823 0.041 0.000 1.113 89 V HN 0.523 nan 8.190 nan 0.000 0.468 90 R N -0.159 120.344 120.500 0.005 0.000 2.725 90 R HA 0.789 5.122 4.340 -0.011 0.000 0.277 90 R C -1.457 174.742 176.300 -0.168 0.000 0.987 90 R CA -0.478 55.603 56.100 -0.031 0.000 0.901 90 R CB 2.395 32.676 30.300 -0.033 0.000 1.207 90 R HN 1.027 nan 8.270 nan 0.000 0.463 91 V N -0.779 119.017 119.914 -0.197 0.000 2.667 91 V HA 1.012 5.125 4.120 -0.011 0.000 0.308 91 V C -0.001 175.884 176.094 -0.349 0.000 1.048 91 V CA -0.420 61.644 62.300 -0.394 0.000 0.928 91 V CB 1.638 33.234 31.823 -0.379 0.000 1.004 91 V HN 0.898 nan 8.190 nan 0.000 0.444 92 G N 2.401 110.607 108.800 -0.989 0.000 2.721 92 G HA2 0.681 4.634 3.960 -0.011 0.000 0.296 92 G HA3 0.681 4.634 3.960 -0.011 0.000 0.296 92 G C -1.858 172.469 174.900 -0.955 0.000 1.383 92 G CA -1.034 43.525 45.100 -0.902 0.000 0.788 92 G HN 0.838 nan 8.290 nan 0.000 0.500 93 L N 0.577 121.444 121.223 -0.594 0.000 2.365 93 L HA 0.740 5.073 4.340 -0.011 0.000 0.273 93 L C -0.080 176.751 176.870 -0.066 0.000 1.000 93 L CA -0.776 53.784 54.840 -0.467 0.000 0.819 93 L CB 2.136 43.691 42.059 -0.840 0.000 1.284 93 L HN 0.560 nan 8.230 nan 0.000 0.418 94 S N 1.445 117.132 115.700 -0.022 0.000 2.599 94 S HA 0.973 5.437 4.470 -0.011 0.000 0.287 94 S C -1.254 173.277 174.600 -0.115 0.000 1.105 94 S CA -0.204 57.960 58.200 -0.060 0.000 0.899 94 S CB 2.144 65.241 63.200 -0.172 0.000 1.100 94 S HN 0.789 nan 8.310 nan 0.000 0.482 95 A N 1.342 124.096 122.820 -0.110 0.000 2.597 95 A HA 0.837 5.151 4.320 -0.011 0.000 0.292 95 A C -0.958 176.585 177.584 -0.068 0.000 1.057 95 A CA -0.243 51.745 52.037 -0.082 0.000 0.674 95 A CB 1.022 19.974 19.000 -0.080 0.000 1.278 95 A HN 1.757 nan 8.150 nan 0.000 0.416 96 S N -0.612 115.065 115.700 -0.038 0.000 2.567 96 S HA 0.876 5.340 4.470 -0.011 0.000 0.270 96 S C -0.463 174.131 174.600 -0.010 0.000 1.152 96 S CA 0.173 58.354 58.200 -0.032 0.000 0.835 96 S CB 1.251 64.428 63.200 -0.039 0.000 1.115 96 S HN 2.226 nan 8.310 nan 0.000 0.459 97 T N -1.415 113.129 114.554 -0.017 0.000 2.858 97 T HA 0.966 5.310 4.350 -0.011 0.000 0.285 97 T C 0.584 175.263 174.700 -0.036 0.000 1.052 97 T CA -0.214 61.878 62.100 -0.012 0.000 1.009 97 T CB 1.265 70.130 68.868 -0.006 0.000 1.241 97 T HN 1.522 nan 8.240 nan 0.000 0.542 98 G N -0.496 108.268 108.800 -0.060 0.000 3.394 98 G HA2 0.336 4.289 3.960 -0.011 0.000 0.153 98 G HA3 0.336 4.289 3.960 -0.011 0.000 0.153 98 G C 0.383 175.193 174.900 -0.150 0.000 1.355 98 G CA 0.230 45.274 45.100 -0.093 0.000 1.281 98 G HN 0.723 nan 8.290 nan 0.000 0.738 99 L N -0.177 120.894 121.223 -0.253 0.000 2.127 99 L HA 0.513 4.846 4.340 -0.011 0.000 0.203 99 L C 0.265 176.817 176.870 -0.529 0.000 1.080 99 L CA 0.619 55.196 54.840 -0.437 0.000 0.768 99 L CB -0.336 41.348 42.059 -0.624 0.000 0.924 99 L HN 0.272 nan 8.230 nan 0.000 0.444 100 Y N 0.880 121.085 120.300 -0.159 0.000 2.496 100 Y HA 0.539 5.083 4.550 -0.011 0.000 0.331 100 Y C 0.176 176.031 175.900 -0.075 0.000 1.140 100 Y CA -1.222 56.810 58.100 -0.113 0.000 1.166 100 Y CB 0.899 39.263 38.460 -0.161 0.000 1.249 100 Y HN -0.039 nan 8.280 nan 0.000 0.479 101 K N 0.830 121.323 120.400 0.155 0.000 2.400 101 K HA 0.755 5.069 4.320 -0.011 0.000 0.246 101 K C -1.428 175.225 176.600 0.089 0.000 0.995 101 K CA -0.885 55.452 56.287 0.084 0.000 0.840 101 K CB 2.997 35.527 32.500 0.051 0.000 1.293 101 K HN 0.879 nan 8.250 nan 0.000 0.445 102 E N -0.924 119.318 120.200 0.069 0.000 2.392 102 E HA 0.187 4.531 4.350 -0.011 0.000 0.281 102 E C -1.306 175.333 176.600 0.066 0.000 1.088 102 E CA -0.980 55.465 56.400 0.076 0.000 0.850 102 E CB 0.765 30.520 29.700 0.092 0.000 1.267 102 E HN 0.635 nan 8.360 nan 0.000 0.438 103 T N -0.286 114.314 114.554 0.076 0.000 2.897 103 T HA 0.405 4.749 4.350 -0.011 0.000 0.294 103 T C -0.117 174.636 174.700 0.087 0.000 1.004 103 T CA -0.714 61.428 62.100 0.069 0.000 1.106 103 T CB 0.305 69.217 68.868 0.073 0.000 0.949 103 T HN 0.504 nan 8.240 nan 0.000 0.520 104 N N 1.139 119.873 118.700 0.056 0.000 2.818 104 N HA 0.251 4.984 4.740 -0.011 0.000 0.301 104 N C -0.923 174.607 175.510 0.033 0.000 1.821 104 N CA -0.510 52.571 53.050 0.052 0.000 0.930 104 N CB 0.832 39.319 38.487 0.001 0.000 1.263 104 N HN 0.617 nan 8.380 nan 0.000 0.487 105 T N 0.923 115.528 114.554 0.084 0.000 2.794 105 T HA 0.252 4.595 4.350 -0.011 0.000 0.296 105 T C 0.300 175.060 174.700 0.100 0.000 0.949 105 T CA -0.106 62.028 62.100 0.057 0.000 1.101 105 T CB 1.003 69.919 68.868 0.081 0.000 0.905 105 T HN 0.091 nan 8.240 nan 0.000 0.516 106 I N 4.558 125.120 120.570 -0.013 0.000 2.330 106 I HA 0.194 4.357 4.170 -0.011 0.000 0.289 106 I C 0.651 176.821 176.117 0.089 0.000 1.001 106 I CA -0.586 60.738 61.300 0.040 0.000 1.193 106 I CB 1.315 39.215 38.000 -0.167 0.000 1.345 106 I HN 0.573 nan 8.210 nan 0.000 0.461 107 L N 4.800 126.172 121.223 0.249 0.000 2.270 107 L HA 0.035 4.369 4.340 -0.011 0.000 0.210 107 L C 0.869 178.051 176.870 0.519 0.000 1.104 107 L CA 0.812 55.839 54.840 0.312 0.000 0.804 107 L CB -0.251 41.937 42.059 0.214 0.000 0.937 107 L HN 0.793 nan 8.230 nan 0.000 0.450 108 S N -3.162 112.884 115.700 0.576 0.000 2.567 108 S HA 0.515 4.978 4.470 -0.011 0.000 0.270 108 S C -2.066 173.000 174.600 0.777 0.000 1.152 108 S CA -0.840 57.734 58.200 0.623 0.000 0.835 108 S CB 1.426 64.844 63.200 0.363 0.000 1.115 108 S HN 0.089 nan 8.310 nan 0.000 0.459 109 W N 2.443 124.059 121.300 0.526 0.000 3.544 109 W HA 0.649 5.304 4.660 -0.009 0.000 0.326 109 W C -1.230 175.542 176.519 0.422 0.000 1.137 109 W CA -0.214 57.459 57.345 0.547 0.000 1.252 109 W CB 1.372 31.259 29.460 0.711 0.000 1.302 109 W HN 1.242 nan 8.180 nan 0.000 0.467 110 S N 4.229 120.057 115.700 0.214 0.000 2.638 110 S HA 0.926 5.389 4.470 -0.011 0.000 0.302 110 S C -1.394 172.962 174.600 -0.407 0.000 1.096 110 S CA -0.692 57.371 58.200 -0.229 0.000 0.953 110 S CB 2.917 66.075 63.200 -0.069 0.000 1.107 110 S HN 0.771 nan 8.310 nan 0.000 0.503 111 F N -0.081 119.279 119.950 -0.984 0.000 2.672 111 F HA 0.597 5.118 4.527 -0.010 0.000 0.311 111 F C -1.626 173.846 175.800 -0.545 0.000 1.113 111 F CA 0.002 57.497 58.000 -0.841 0.000 0.996 111 F CB 1.651 39.841 39.000 -1.350 0.000 1.286 111 F HN 0.782 nan 8.300 nan 0.000 0.441 112 T N 3.238 117.196 114.554 -0.993 0.000 2.952 112 T HA 0.635 4.979 4.350 -0.011 0.000 0.305 112 T C -1.294 172.897 174.700 -0.847 0.000 1.064 112 T CA -0.789 60.932 62.100 -0.632 0.000 1.008 112 T CB 1.628 70.309 68.868 -0.311 0.000 1.078 112 T HN 0.740 nan 8.240 nan 0.000 0.459 113 S N 2.555 117.973 115.700 -0.470 0.000 2.536 113 S HA 0.804 5.267 4.470 -0.011 0.000 0.287 113 S C -1.439 173.126 174.600 -0.059 0.000 1.101 113 S CA -0.984 57.099 58.200 -0.194 0.000 0.950 113 S CB 1.822 65.026 63.200 0.007 0.000 1.056 113 S HN 0.580 nan 8.310 nan 0.000 0.481 114 K N 1.987 122.379 120.400 -0.014 0.000 2.464 114 K HA 0.518 4.832 4.320 -0.011 0.000 0.253 114 K C -1.556 175.042 176.600 -0.004 0.000 0.933 114 K CA -0.699 55.579 56.287 -0.016 0.000 0.801 114 K CB 2.208 34.687 32.500 -0.035 0.000 1.271 114 K HN 0.630 nan 8.250 nan 0.000 0.430 115 L N 3.715 124.922 121.223 -0.027 0.000 2.388 115 L HA 0.332 4.666 4.340 -0.011 0.000 0.267 115 L C -0.497 176.356 176.870 -0.029 0.000 0.995 115 L CA -0.781 54.033 54.840 -0.044 0.000 0.864 115 L CB 1.165 43.147 42.059 -0.128 0.000 1.216 115 L HN 0.365 nan 8.230 nan 0.000 0.430 116 K N 2.517 122.910 120.400 -0.012 0.000 2.250 116 K HA 0.381 4.694 4.320 -0.011 0.000 0.280 116 K C -0.126 176.473 176.600 -0.001 0.000 1.098 116 K CA -0.246 56.040 56.287 -0.003 0.000 0.916 116 K CB 1.845 34.347 32.500 0.004 0.000 1.209 116 K HN 0.377 nan 8.250 nan 0.000 0.461 117 S N 1.788 117.487 115.700 -0.003 0.000 2.481 117 S HA -0.003 4.461 4.470 -0.011 0.000 0.267 117 S C 1.462 176.068 174.600 0.009 0.000 1.174 117 S CA -0.546 57.656 58.200 0.003 0.000 1.027 117 S CB 0.245 63.447 63.200 0.002 0.000 1.117 117 S HN 0.747 nan 8.310 nan 0.000 0.495 118 N N 0.743 119.451 118.700 0.012 0.000 2.063 118 N HA -0.195 4.539 4.740 -0.011 0.000 0.158 118 N C 0.835 176.352 175.510 0.012 0.000 0.717 118 N CA 2.475 55.533 53.050 0.013 0.000 0.861 118 N CB -0.654 37.841 38.487 0.014 0.000 0.936 118 N HN 0.400 nan 8.380 nan 0.000 1.115 119 S N -2.288 113.418 115.700 0.010 0.000 3.124 119 S HA 0.368 4.831 4.470 -0.011 0.000 0.234 119 S C 0.640 175.253 174.600 0.022 0.000 1.045 119 S CA -0.117 58.090 58.200 0.012 0.000 1.200 119 S CB -0.136 63.068 63.200 0.007 0.000 1.186 119 S HN 0.473 nan 8.310 nan 0.000 0.617 120 T N 3.161 117.733 114.554 0.030 0.000 3.353 120 T HA -0.162 4.182 4.350 -0.011 0.000 0.461 120 T C 1.063 175.825 174.700 0.105 0.000 1.032 120 T CA 1.260 63.407 62.100 0.079 0.000 1.181 120 T CB -0.622 68.272 68.868 0.044 0.000 1.191 120 T HN 0.812 nan 8.240 nan 0.000 0.497 121 H N 0.423 119.484 119.070 -0.015 0.000 2.555 121 H HA 0.240 4.799 4.556 0.004 0.000 0.283 121 H C 0.221 175.539 175.328 -0.017 0.000 1.037 121 H CA -0.212 55.824 56.048 -0.020 0.000 1.169 121 H CB -0.925 28.822 29.762 -0.025 0.000 1.375 121 H HN 0.631 nan 8.280 nan 0.000 0.582 122 E N 1.118 121.247 120.200 -0.118 0.000 2.360 122 E HA 0.378 4.722 4.350 -0.011 0.000 0.269 122 E C -0.334 176.245 176.600 -0.035 0.000 1.022 122 E CA -0.366 55.971 56.400 -0.104 0.000 0.887 122 E CB 1.039 30.683 29.700 -0.094 0.000 0.990 122 E HN 0.195 nan 8.360 nan 0.000 0.426 123 T N 1.963 116.502 114.554 -0.024 0.000 2.618 123 T HA 0.546 4.889 4.350 -0.011 0.000 0.293 123 T C -0.917 173.781 174.700 -0.003 0.000 1.093 123 T CA -1.056 61.038 62.100 -0.010 0.000 1.061 123 T CB 0.876 69.742 68.868 -0.004 0.000 1.498 123 T HN 0.427 nan 8.240 nan 0.000 0.494 124 N N 0.351 119.049 118.700 -0.004 0.000 2.461 124 N HA 0.743 5.476 4.740 -0.011 0.000 0.284 124 N C -1.483 174.034 175.510 0.013 0.000 1.049 124 N CA -0.388 52.671 53.050 0.014 0.000 0.889 124 N CB 1.857 40.344 38.487 0.000 0.000 1.365 124 N HN 0.932 nan 8.380 nan 0.000 0.499 125 A N 1.361 124.203 122.820 0.037 0.000 2.475 125 A HA 0.797 5.111 4.320 -0.011 0.000 0.301 125 A C -1.740 175.892 177.584 0.079 0.000 1.059 125 A CA -0.519 51.539 52.037 0.034 0.000 0.710 125 A CB 1.265 20.270 19.000 0.008 0.000 1.288 125 A HN 0.512 nan 8.150 nan 0.000 0.408 126 L N 1.340 122.618 121.223 0.093 0.000 2.401 126 L HA 0.893 5.226 4.340 -0.011 0.000 0.266 126 L C -1.079 175.857 176.870 0.111 0.000 0.991 126 L CA -0.166 54.768 54.840 0.156 0.000 0.818 126 L CB 2.043 44.259 42.059 0.261 0.000 1.321 126 L HN 0.953 nan 8.230 nan 0.000 0.413 127 H N 3.800 122.857 119.070 -0.022 0.000 2.954 127 H HA 0.709 5.258 4.556 -0.011 0.000 0.361 127 H C -1.897 173.345 175.328 -0.144 0.000 1.122 127 H CA -0.675 55.275 56.048 -0.164 0.000 1.217 127 H CB 1.387 31.056 29.762 -0.155 0.000 1.776 127 H HN 0.569 nan 8.280 nan 0.000 0.533 128 F N 2.986 122.298 119.950 -1.063 0.000 2.631 128 F HA 0.667 5.188 4.527 -0.011 0.000 0.308 128 F C -1.848 173.276 175.800 -1.127 0.000 1.097 128 F CA -1.229 56.091 58.000 -1.133 0.000 0.952 128 F CB 1.789 40.049 39.000 -1.233 0.000 1.307 128 F HN 0.621 nan 8.300 nan 0.000 0.450 129 M N 3.610 122.787 119.600 -0.704 0.000 2.322 129 M HA 0.596 5.069 4.480 -0.011 0.000 0.286 129 M C -2.547 173.463 176.300 -0.484 0.000 1.111 129 M CA -0.321 54.710 55.300 -0.448 0.000 0.941 129 M CB 1.924 34.379 32.600 -0.241 0.000 1.671 129 M HN 0.695 nan 8.290 nan 0.000 0.470 130 F N 3.638 123.551 119.950 -0.062 0.000 2.460 130 F HA 0.429 4.951 4.527 -0.009 0.000 0.341 130 F C 0.802 176.486 175.800 -0.195 0.000 1.130 130 F CA -0.584 57.261 58.000 -0.259 0.000 0.962 130 F CB 1.197 39.847 39.000 -0.584 0.000 1.171 130 F HN 0.600 nan 8.300 nan 0.000 0.436 131 N N 1.935 120.639 118.700 0.006 0.000 2.205 131 N HA 0.050 4.784 4.740 -0.011 0.000 0.201 131 N C -0.559 174.980 175.510 0.048 0.000 1.128 131 N CA 0.385 53.472 53.050 0.062 0.000 0.867 131 N CB 0.757 39.278 38.487 0.056 0.000 0.996 131 N HN 0.639 nan 8.380 nan 0.000 0.503 132 Q N -0.062 119.680 119.800 -0.098 0.000 2.518 132 Q HA 0.160 4.494 4.340 -0.011 0.000 0.254 132 Q C -1.922 173.961 176.000 -0.195 0.000 0.962 132 Q CA -0.388 55.412 55.803 -0.006 0.000 0.982 132 Q CB 1.001 29.771 28.738 0.054 0.000 1.516 132 Q HN -0.089 nan 8.270 nan 0.000 0.426 133 F N 1.014 121.021 119.950 0.096 0.000 2.420 133 F HA 0.443 4.964 4.527 -0.010 0.000 0.342 133 F C 0.610 176.430 175.800 0.034 0.000 1.113 133 F CA -0.382 57.641 58.000 0.038 0.000 1.059 133 F CB 1.933 40.920 39.000 -0.021 0.000 1.128 133 F HN 0.237 nan 8.300 nan 0.000 0.475 134 S N 2.641 118.435 115.700 0.157 0.000 2.584 134 S HA 0.122 4.586 4.470 -0.011 0.000 0.273 134 S C 1.301 175.958 174.600 0.095 0.000 1.311 134 S CA -0.889 57.373 58.200 0.104 0.000 1.034 134 S CB 1.279 64.521 63.200 0.070 0.000 0.939 134 S HN 0.560 nan 8.310 nan 0.000 0.513 135 K N 0.816 121.257 120.400 0.068 0.000 2.360 135 K HA -0.105 4.209 4.320 -0.011 0.000 0.201 135 K C -0.002 176.619 176.600 0.035 0.000 1.046 135 K CA 1.072 57.388 56.287 0.049 0.000 0.940 135 K CB -0.036 32.486 32.500 0.037 0.000 0.748 135 K HN 0.550 nan 8.250 nan 0.000 0.465 136 D N 0.554 120.975 120.400 0.035 0.000 2.886 136 D HA 0.010 4.644 4.640 -0.011 0.000 0.355 136 D C -0.893 175.420 176.300 0.021 0.000 1.274 136 D CA -0.316 53.697 54.000 0.020 0.000 0.836 136 D CB 0.260 41.066 40.800 0.011 0.000 1.109 136 D HN -0.204 nan 8.370 nan 0.000 0.488 137 Q N 1.407 121.228 119.800 0.034 0.000 2.465 137 Q HA 0.061 4.395 4.340 -0.011 0.000 0.237 137 Q C 0.812 176.817 176.000 0.008 0.000 1.288 137 Q CA 0.465 56.290 55.803 0.037 0.000 0.888 137 Q CB 0.263 29.033 28.738 0.053 0.000 1.570 137 Q HN 0.197 nan 8.270 nan 0.000 0.532 138 K N 1.396 121.783 120.400 -0.022 0.000 2.504 138 K HA -0.081 4.233 4.320 -0.011 0.000 0.195 138 K C 0.080 176.572 176.600 -0.180 0.000 1.036 138 K CA 0.973 57.205 56.287 -0.092 0.000 0.984 138 K CB 0.426 32.853 32.500 -0.122 0.000 0.788 138 K HN 0.570 nan 8.250 nan 0.000 0.488 139 D N -0.158 120.191 120.400 -0.084 0.000 2.363 139 D HA 0.017 4.651 4.640 -0.011 0.000 0.214 139 D C 0.093 176.388 176.300 -0.009 0.000 1.093 139 D CA -0.024 53.897 54.000 -0.131 0.000 0.837 139 D CB 0.147 40.927 40.800 -0.034 0.000 0.948 139 D HN 0.007 nan 8.370 nan 0.000 0.507 140 L N 1.208 122.467 121.223 0.060 0.000 2.325 140 L HA 0.421 4.755 4.340 -0.011 0.000 0.281 140 L C -0.107 176.822 176.870 0.099 0.000 1.004 140 L CA -0.880 54.013 54.840 0.088 0.000 0.823 140 L CB 2.363 44.452 42.059 0.051 0.000 1.236 140 L HN -0.160 nan 8.230 nan 0.000 0.415 141 I N 5.006 125.623 120.570 0.078 0.000 2.389 141 I HA 0.112 4.276 4.170 -0.011 0.000 0.295 141 I C 0.052 176.180 176.117 0.018 0.000 1.117 141 I CA 0.008 61.324 61.300 0.027 0.000 1.317 141 I CB 0.381 38.338 38.000 -0.073 0.000 1.431 141 I HN 0.379 nan 8.210 nan 0.000 0.521 142 L N 7.503 128.734 121.223 0.012 0.000 2.350 142 L HA 0.373 4.706 4.340 -0.011 0.000 0.275 142 L C -0.047 176.812 176.870 -0.018 0.000 1.099 142 L CA -0.258 54.577 54.840 -0.009 0.000 0.808 142 L CB 0.923 42.973 42.059 -0.016 0.000 1.149 142 L HN 0.577 nan 8.230 nan 0.000 0.442 143 Q N 1.165 120.949 119.800 -0.027 0.000 2.423 143 Q HA 0.569 4.902 4.340 -0.011 0.000 0.278 143 Q C 0.246 176.218 176.000 -0.047 0.000 1.097 143 Q CA -0.208 55.574 55.803 -0.035 0.000 0.809 143 Q CB 2.504 31.222 28.738 -0.034 0.000 1.391 143 Q HN 0.816 nan 8.270 nan 0.000 0.428 144 G N 1.867 110.638 108.800 -0.048 0.000 2.566 144 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.280 144 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.280 144 G C -0.222 174.650 174.900 -0.046 0.000 1.225 144 G CA 0.282 45.351 45.100 -0.051 0.000 0.966 144 G HN 0.785 nan 8.290 nan 0.000 0.560 145 D N 1.898 122.269 120.400 -0.048 0.000 2.336 145 D HA 0.419 5.052 4.640 -0.011 0.000 0.228 145 D C 1.193 177.464 176.300 -0.049 0.000 1.120 145 D CA 0.775 54.749 54.000 -0.043 0.000 0.839 145 D CB -0.095 40.681 40.800 -0.039 0.000 0.932 145 D HN 0.839 nan 8.370 nan 0.000 0.509 146 A N 1.272 124.057 122.820 -0.058 0.000 2.450 146 A HA 0.465 4.778 4.320 -0.011 0.000 0.255 146 A C 0.831 178.376 177.584 -0.066 0.000 1.096 146 A CA -0.019 51.974 52.037 -0.074 0.000 0.778 146 A CB 0.311 19.259 19.000 -0.087 0.000 1.031 146 A HN 0.189 nan 8.150 nan 0.000 0.494 147 T N -0.824 113.684 114.554 -0.076 0.000 2.812 147 T HA 0.868 5.211 4.350 -0.011 0.000 0.294 147 T C -0.155 174.497 174.700 -0.080 0.000 1.159 147 T CA 0.006 62.071 62.100 -0.059 0.000 1.008 147 T CB 1.567 70.413 68.868 -0.038 0.000 1.289 147 T HN 1.224 nan 8.240 nan 0.000 0.514 148 T N -3.436 111.093 114.554 -0.040 0.000 2.804 148 T HA 0.749 5.093 4.350 -0.011 0.000 0.290 148 T C 1.093 175.811 174.700 0.030 0.000 1.099 148 T CA -0.151 61.939 62.100 -0.017 0.000 1.011 148 T CB 1.037 69.929 68.868 0.040 0.000 1.291 148 T HN 2.143 nan 8.240 nan 0.000 0.523 149 G N 0.297 109.144 108.800 0.078 0.000 2.268 149 G HA2 -0.267 3.687 3.960 -0.011 0.000 0.240 149 G HA3 -0.267 3.687 3.960 -0.011 0.000 0.240 149 G C 0.410 175.348 174.900 0.062 0.000 1.010 149 G CA 0.166 45.311 45.100 0.075 0.000 0.618 149 G HN 1.149 nan 8.290 nan 0.000 0.516 150 T N 2.735 117.315 114.554 0.043 0.000 3.416 150 T HA 0.414 4.757 4.350 -0.011 0.000 0.247 150 T C 0.690 175.424 174.700 0.057 0.000 0.973 150 T CA 0.903 63.026 62.100 0.038 0.000 1.166 150 T CB -0.219 68.660 68.868 0.019 0.000 1.040 150 T HN 0.528 nan 8.240 nan 0.000 0.746 151 D N 1.668 122.107 120.400 0.065 0.000 3.077 151 D HA -0.194 4.439 4.640 -0.011 0.000 0.212 151 D C 1.167 177.531 176.300 0.107 0.000 1.125 151 D CA 1.254 55.299 54.000 0.076 0.000 0.970 151 D CB -1.421 39.421 40.800 0.069 0.000 1.110 151 D HN 0.959 nan 8.370 nan 0.000 0.419 152 G N -0.315 108.564 108.800 0.131 0.000 2.141 152 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.242 152 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.242 152 G C 0.119 175.216 174.900 0.328 0.000 0.982 152 G CA 0.343 45.566 45.100 0.205 0.000 0.662 152 G HN 0.421 nan 8.290 nan 0.000 0.527 153 N N -0.585 118.234 118.700 0.198 0.000 2.485 153 N HA 0.676 5.409 4.740 -0.011 0.000 0.280 153 N C -0.588 174.829 175.510 -0.156 0.000 1.205 153 N CA -0.499 52.615 53.050 0.107 0.000 0.959 153 N CB 1.807 40.329 38.487 0.058 0.000 1.206 153 N HN 0.336 nan 8.380 nan 0.000 0.545 154 L N 0.946 121.877 121.223 -0.486 0.000 2.319 154 L HA 0.350 4.683 4.340 -0.011 0.000 0.281 154 L C -0.645 176.038 176.870 -0.311 0.000 1.005 154 L CA -0.305 54.168 54.840 -0.612 0.000 0.828 154 L CB 0.874 42.200 42.059 -1.223 0.000 1.227 154 L HN 0.285 nan 8.230 nan 0.000 0.415 155 E N 5.887 125.972 120.200 -0.192 0.000 2.046 155 E HA 0.196 4.540 4.350 -0.011 0.000 0.279 155 E C 0.707 177.235 176.600 -0.119 0.000 0.989 155 E CA -0.123 56.208 56.400 -0.114 0.000 0.798 155 E CB 1.602 31.263 29.700 -0.064 0.000 1.086 155 E HN 0.776 nan 8.360 nan 0.000 0.399 156 L N 1.709 122.860 121.223 -0.120 0.000 2.217 156 L HA -0.063 4.271 4.340 -0.011 0.000 0.211 156 L C 1.208 178.030 176.870 -0.080 0.000 1.107 156 L CA 1.001 55.771 54.840 -0.116 0.000 0.783 156 L CB -0.089 41.889 42.059 -0.136 0.000 0.919 156 L HN 0.404 nan 8.230 nan 0.000 0.442 157 T N -3.527 110.993 114.554 -0.057 0.000 2.909 157 T HA 0.434 4.777 4.350 -0.011 0.000 0.299 157 T C -0.315 174.367 174.700 -0.029 0.000 1.073 157 T CA -0.976 61.099 62.100 -0.041 0.000 0.999 157 T CB 2.179 71.029 68.868 -0.030 0.000 1.098 157 T HN -0.090 nan 8.240 nan 0.000 0.477 158 R N 1.185 121.669 120.500 -0.027 0.000 2.474 158 R HA 0.300 4.634 4.340 -0.011 0.000 0.290 158 R C -0.824 175.470 176.300 -0.010 0.000 0.918 158 R CA 0.561 56.650 56.100 -0.020 0.000 1.130 158 R CB -0.613 29.675 30.300 -0.020 0.000 0.881 158 R HN 0.614 nan 8.270 nan 0.000 0.416 159 V N 3.359 123.269 119.914 -0.007 0.000 2.962 159 V HA 0.369 4.482 4.120 -0.011 0.000 0.313 159 V C -0.114 175.981 176.094 0.002 0.000 1.099 159 V CA -0.870 61.431 62.300 0.002 0.000 0.971 159 V CB 2.076 33.902 31.823 0.006 0.000 1.028 159 V HN 0.874 nan 8.190 nan 0.000 0.430 160 S N 1.035 116.739 115.700 0.006 0.000 2.603 160 S HA 0.211 4.675 4.470 -0.011 0.000 0.268 160 S C 1.411 176.015 174.600 0.007 0.000 1.317 160 S CA 0.142 58.346 58.200 0.006 0.000 1.012 160 S CB 1.323 64.527 63.200 0.007 0.000 0.926 160 S HN 0.788 nan 8.310 nan 0.000 0.539 161 S N 2.752 118.456 115.700 0.006 0.000 2.383 161 S HA -0.144 4.320 4.470 -0.011 0.000 0.229 161 S C 1.869 176.476 174.600 0.010 0.000 1.030 161 S CA 1.482 59.687 58.200 0.007 0.000 1.002 161 S CB -0.511 62.693 63.200 0.006 0.000 0.829 161 S HN 0.881 nan 8.310 nan 0.000 0.467 162 N N 1.187 119.893 118.700 0.011 0.000 2.409 162 N HA 0.052 4.786 4.740 -0.011 0.000 0.179 162 N C 0.792 176.312 175.510 0.016 0.000 1.032 162 N CA 0.941 53.999 53.050 0.013 0.000 0.898 162 N CB -0.164 38.330 38.487 0.012 0.000 0.971 162 N HN 0.439 nan 8.380 nan 0.000 0.441 163 G N -0.214 108.596 108.800 0.016 0.000 2.859 163 G HA2 -0.022 3.931 3.960 -0.011 0.000 0.251 163 G HA3 -0.022 3.931 3.960 -0.011 0.000 0.251 163 G C -0.998 173.916 174.900 0.022 0.000 0.978 163 G CA -0.056 45.057 45.100 0.021 0.000 1.270 163 G HN 0.488 nan 8.290 nan 0.000 0.601 164 S N 1.993 117.705 115.700 0.021 0.000 2.584 164 S HA 0.701 5.165 4.470 -0.011 0.000 0.280 164 S C -2.716 171.896 174.600 0.021 0.000 1.162 164 S CA -0.561 57.653 58.200 0.023 0.000 0.951 164 S CB 2.247 65.459 63.200 0.020 0.000 1.108 164 S HN 0.475 nan 8.310 nan 0.000 0.464 165 P HA 0.105 nan 4.420 nan 0.000 0.265 165 P C -1.111 176.199 177.300 0.018 0.000 1.193 165 P CA -0.113 63.002 63.100 0.025 0.000 0.765 165 P CB 0.403 32.125 31.700 0.037 0.000 0.823 166 Q N 1.768 121.572 119.800 0.008 0.000 2.271 166 Q HA 0.461 4.795 4.340 -0.011 0.000 0.258 166 Q C 0.796 176.792 176.000 -0.006 0.000 0.936 166 Q CA -0.455 55.347 55.803 -0.001 0.000 0.909 166 Q CB 2.032 30.765 28.738 -0.008 0.000 1.253 166 Q HN 0.522 nan 8.270 nan 0.000 0.440 167 G N 0.217 109.009 108.800 -0.013 0.000 2.580 167 G HA2 0.252 4.205 3.960 -0.011 0.000 0.278 167 G HA3 0.252 4.205 3.960 -0.011 0.000 0.278 167 G C 0.265 175.142 174.900 -0.038 0.000 1.212 167 G CA 0.052 45.136 45.100 -0.026 0.000 0.939 167 G HN 0.685 nan 8.290 nan 0.000 0.513 168 S N -2.161 113.510 115.700 -0.049 0.000 3.561 168 S HA -0.201 4.263 4.470 -0.011 0.000 0.318 168 S C 0.423 174.997 174.600 -0.043 0.000 1.181 168 S CA 1.048 59.217 58.200 -0.051 0.000 0.916 168 S CB -1.451 61.716 63.200 -0.054 0.000 0.966 168 S HN 1.256 nan 8.310 nan 0.000 0.550 169 S N -0.152 115.525 115.700 -0.038 0.000 2.549 169 S HA 0.806 5.270 4.470 -0.011 0.000 0.297 169 S C -0.551 174.022 174.600 -0.045 0.000 1.115 169 S CA -0.225 57.952 58.200 -0.038 0.000 1.059 169 S CB 1.808 64.989 63.200 -0.032 0.000 1.046 169 S HN 0.571 nan 8.310 nan 0.000 0.506 170 V N 2.812 122.694 119.914 -0.053 0.000 2.668 170 V HA 0.810 4.924 4.120 -0.011 0.000 0.304 170 V C 0.187 176.238 176.094 -0.072 0.000 1.071 170 V CA -0.274 61.985 62.300 -0.068 0.000 0.894 170 V CB 1.712 33.489 31.823 -0.077 0.000 1.008 170 V HN 1.043 nan 8.190 nan 0.000 0.425 171 G N 4.253 113.004 108.800 -0.081 0.000 2.753 171 G HA2 0.729 4.683 3.960 -0.011 0.000 0.297 171 G HA3 0.729 4.683 3.960 -0.011 0.000 0.297 171 G C -1.371 173.477 174.900 -0.086 0.000 1.430 171 G CA -0.722 44.331 45.100 -0.079 0.000 1.040 171 G HN 0.561 nan 8.290 nan 0.000 0.530 172 R N -0.191 120.270 120.500 -0.065 0.000 2.923 172 R HA 0.863 5.197 4.340 -0.011 0.000 0.252 172 R C -0.715 175.571 176.300 -0.023 0.000 1.130 172 R CA -0.836 55.254 56.100 -0.017 0.000 1.043 172 R CB 2.444 32.762 30.300 0.030 0.000 1.205 172 R HN 0.759 nan 8.270 nan 0.000 0.495 173 A N 1.838 124.652 122.820 -0.011 0.000 2.547 173 A HA 0.444 4.758 4.320 -0.011 0.000 0.279 173 A C -1.461 176.139 177.584 0.027 0.000 1.088 173 A CA -0.576 51.444 52.037 -0.028 0.000 0.796 173 A CB 0.534 19.458 19.000 -0.126 0.000 1.308 173 A HN 0.387 nan 8.150 nan 0.000 0.415 174 L N 2.111 123.381 121.223 0.079 0.000 2.325 174 L HA 0.601 4.935 4.340 -0.011 0.000 0.278 174 L C -0.003 176.979 176.870 0.186 0.000 1.023 174 L CA -0.520 54.376 54.840 0.094 0.000 0.811 174 L CB 1.179 43.245 42.059 0.013 0.000 1.249 174 L HN 0.679 nan 8.230 nan 0.000 0.431 175 F N 1.154 121.147 119.950 0.073 0.000 2.518 175 F HA 0.039 4.559 4.527 -0.012 0.000 0.359 175 F C 1.012 176.797 175.800 -0.025 0.000 1.118 175 F CA -0.009 57.939 58.000 -0.086 0.000 1.287 175 F CB 0.455 39.229 39.000 -0.376 0.000 1.132 175 F HN 0.453 nan 8.300 nan 0.000 0.587 176 Y N 4.013 123.761 120.300 -0.921 0.000 2.128 176 Y HA -0.001 4.542 4.550 -0.012 0.000 0.284 176 Y C 1.296 176.902 175.900 -0.489 0.000 1.154 176 Y CA 1.609 59.324 58.100 -0.642 0.000 1.149 176 Y CB -0.512 37.578 38.460 -0.617 0.000 0.976 176 Y HN 0.590 nan 8.280 nan 0.000 0.505 177 A N 0.928 123.467 122.820 -0.469 0.000 2.363 177 A HA 0.366 4.680 4.320 -0.011 0.000 0.270 177 A C -2.439 175.226 177.584 0.136 0.000 1.121 177 A CA -1.393 50.624 52.037 -0.032 0.000 0.800 177 A CB -0.310 18.778 19.000 0.147 0.000 1.052 177 A HN 0.159 nan 8.150 nan 0.000 0.493 178 P HA 0.300 nan 4.420 nan 0.000 0.272 178 P C -0.831 176.708 177.300 0.399 0.000 1.223 178 P CA -0.132 63.104 63.100 0.226 0.000 0.784 178 P CB 0.824 32.639 31.700 0.193 0.000 0.923 179 V N 2.293 122.409 119.914 0.337 0.000 2.459 179 V HA 0.168 4.282 4.120 -0.011 0.000 0.295 179 V C 0.147 176.294 176.094 0.088 0.000 1.029 179 V CA -0.454 62.010 62.300 0.273 0.000 0.874 179 V CB 1.002 32.960 31.823 0.225 0.000 0.985 179 V HN 0.577 nan 8.190 nan 0.000 0.438 180 H N 4.053 122.892 119.070 -0.385 0.000 3.118 180 H HA 0.197 4.747 4.556 -0.011 0.000 0.266 180 H C 0.986 176.047 175.328 -0.445 0.000 1.465 180 H CA -0.476 54.951 56.048 -1.035 0.000 1.460 180 H CB 0.694 29.622 29.762 -1.389 0.000 1.661 180 H HN 0.667 nan 8.280 nan 0.000 0.516 181 I N 5.727 126.214 120.570 -0.138 0.000 2.493 181 I HA -0.105 4.059 4.170 -0.011 0.000 0.254 181 I C 0.241 176.463 176.117 0.174 0.000 1.160 181 I CA 0.722 62.053 61.300 0.053 0.000 1.445 181 I CB 0.014 38.085 38.000 0.119 0.000 1.086 181 I HN 0.577 nan 8.210 nan 0.000 0.433 182 W N -0.994 120.281 121.300 -0.041 0.000 2.961 182 W HA 0.642 5.294 4.660 -0.013 0.000 0.368 182 W C -1.011 175.430 176.519 -0.129 0.000 1.213 182 W CA -0.710 56.608 57.345 -0.045 0.000 1.173 182 W CB 0.873 30.365 29.460 0.054 0.000 1.487 182 W HN -0.195 nan 8.180 nan 0.000 0.585 183 E N -0.113 120.330 120.200 0.404 0.000 2.388 183 E HA 0.215 4.558 4.350 -0.011 0.000 0.281 183 E C -0.038 176.792 176.600 0.383 0.000 1.046 183 E CA -0.301 56.230 56.400 0.220 0.000 0.825 183 E CB 2.202 31.827 29.700 -0.125 0.000 1.243 183 E HN 0.332 nan 8.360 nan 0.000 0.438 184 S N 0.545 116.452 115.700 0.346 0.000 2.359 184 S HA -0.110 4.353 4.470 -0.011 0.000 0.224 184 S C 1.283 175.971 174.600 0.147 0.000 1.035 184 S CA 1.531 59.887 58.200 0.260 0.000 1.018 184 S CB -0.062 63.272 63.200 0.224 0.000 0.876 184 S HN 0.434 nan 8.310 nan 0.000 0.448 185 S N 1.132 116.898 115.700 0.110 0.000 2.660 185 S HA 0.485 4.948 4.470 -0.011 0.000 0.227 185 S C 0.346 174.975 174.600 0.049 0.000 0.948 185 S CA -0.211 58.031 58.200 0.070 0.000 0.948 185 S CB 0.012 63.247 63.200 0.059 0.000 0.779 185 S HN 0.526 nan 8.310 nan 0.000 0.487 186 A N 0.878 123.731 122.820 0.055 0.000 2.320 186 A HA 0.508 4.821 4.320 -0.011 0.000 0.287 186 A C 1.222 178.826 177.584 0.033 0.000 1.181 186 A CA -0.482 51.575 52.037 0.032 0.000 0.831 186 A CB 0.389 19.405 19.000 0.025 0.000 1.102 186 A HN 0.179 nan 8.150 nan 0.000 0.513 187 V N 2.766 122.690 119.914 0.018 0.000 2.379 187 V HA -0.065 4.048 4.120 -0.011 0.000 0.245 187 V C 0.573 176.669 176.094 0.002 0.000 1.044 187 V CA 1.526 63.831 62.300 0.009 0.000 1.036 187 V CB -0.397 31.428 31.823 0.004 0.000 0.664 187 V HN 0.603 nan 8.190 nan 0.000 0.453 188 V N -0.352 119.564 119.914 0.003 0.000 2.612 188 V HA 0.796 4.909 4.120 -0.011 0.000 0.301 188 V C -0.487 175.616 176.094 0.016 0.000 1.059 188 V CA -0.429 61.868 62.300 -0.005 0.000 0.886 188 V CB 1.464 33.272 31.823 -0.026 0.000 1.007 188 V HN 0.248 nan 8.190 nan 0.000 0.426 189 A N 3.745 126.594 122.820 0.049 0.000 2.331 189 A HA 1.010 5.324 4.320 -0.011 0.000 0.320 189 A C -0.100 177.560 177.584 0.127 0.000 1.138 189 A CA -0.203 51.901 52.037 0.111 0.000 0.790 189 A CB 1.599 20.722 19.000 0.204 0.000 1.206 189 A HN 1.335 nan 8.150 nan 0.000 0.470 190 S N 0.653 116.433 115.700 0.134 0.000 2.570 190 S HA 0.896 5.360 4.470 -0.011 0.000 0.270 190 S C -0.790 173.912 174.600 0.170 0.000 1.149 190 S CA -0.632 57.625 58.200 0.096 0.000 0.837 190 S CB 1.252 64.420 63.200 -0.054 0.000 1.124 190 S HN 1.846 nan 8.310 nan 0.000 0.465 191 F N -1.098 118.880 119.950 0.047 0.000 2.686 191 F HA 0.917 5.436 4.527 -0.012 0.000 0.311 191 F C -1.376 174.360 175.800 -0.107 0.000 1.128 191 F CA -0.819 57.107 58.000 -0.123 0.000 0.946 191 F CB 1.336 40.301 39.000 -0.058 0.000 1.336 191 F HN 0.948 nan 8.300 nan 0.000 0.457 192 E N 1.721 121.901 120.200 -0.033 0.000 2.347 192 E HA 0.750 5.094 4.350 -0.011 0.000 0.285 192 E C -2.132 174.460 176.600 -0.013 0.000 0.925 192 E CA -1.171 55.207 56.400 -0.036 0.000 0.779 192 E CB 1.873 31.510 29.700 -0.104 0.000 1.233 192 E HN 1.180 nan 8.360 nan 0.000 0.414 193 A N 2.318 125.180 122.820 0.070 0.000 2.380 193 A HA 0.892 5.205 4.320 -0.011 0.000 0.315 193 A C -0.723 176.882 177.584 0.036 0.000 1.101 193 A CA -0.625 51.456 52.037 0.073 0.000 0.771 193 A CB 2.174 21.052 19.000 -0.204 0.000 1.287 193 A HN 0.552 nan 8.150 nan 0.000 0.436 194 T N 1.394 116.038 114.554 0.150 0.000 3.105 194 T HA 0.636 4.980 4.350 -0.011 0.000 0.321 194 T C -1.259 173.623 174.700 0.304 0.000 1.135 194 T CA -0.185 61.903 62.100 -0.019 0.000 1.053 194 T CB 0.795 69.577 68.868 -0.144 0.000 1.133 194 T HN 1.176 nan 8.240 nan 0.000 0.463 195 F N -0.590 119.412 119.950 0.086 0.000 2.641 195 F HA 0.794 5.315 4.527 -0.011 0.000 0.308 195 F C -0.398 175.492 175.800 0.150 0.000 1.105 195 F CA -1.119 57.009 58.000 0.214 0.000 0.964 195 F CB 0.943 40.072 39.000 0.216 0.000 1.294 195 F HN 0.540 nan 8.300 nan 0.000 0.442 196 T N 0.547 115.328 114.554 0.378 0.000 2.888 196 T HA 0.858 5.202 4.350 -0.011 0.000 0.284 196 T C -0.949 173.957 174.700 0.344 0.000 1.017 196 T CA -0.558 61.631 62.100 0.149 0.000 1.022 196 T CB 1.805 70.685 68.868 0.021 0.000 1.013 196 T HN 1.019 nan 8.240 nan 0.000 0.465 197 F N 0.429 120.491 119.950 0.187 0.000 2.664 197 F HA 0.866 5.386 4.527 -0.011 0.000 0.317 197 F C -1.889 174.018 175.800 0.179 0.000 1.108 197 F CA -1.925 56.194 58.000 0.199 0.000 0.957 197 F CB 1.476 40.631 39.000 0.257 0.000 1.365 197 F HN 0.637 nan 8.300 nan 0.000 0.475 198 L N 2.799 124.248 121.223 0.377 0.000 2.457 198 L HA 0.597 4.930 4.340 -0.011 0.000 0.266 198 L C -1.722 175.355 176.870 0.343 0.000 0.979 198 L CA -0.495 54.517 54.840 0.287 0.000 0.857 198 L CB 1.293 43.454 42.059 0.170 0.000 1.213 198 L HN 0.691 nan 8.230 nan 0.000 0.418 199 I N 5.697 126.523 120.570 0.427 0.000 2.330 199 I HA 0.379 4.542 4.170 -0.011 0.000 0.286 199 I C -0.442 175.803 176.117 0.213 0.000 1.025 199 I CA -0.514 60.978 61.300 0.321 0.000 1.197 199 I CB 0.967 39.198 38.000 0.384 0.000 1.358 199 I HN 0.598 nan 8.210 nan 0.000 0.467 200 K N 3.980 124.469 120.400 0.147 0.000 2.316 200 K HA 0.704 5.018 4.320 -0.011 0.000 0.251 200 K C -1.011 175.638 176.600 0.081 0.000 0.934 200 K CA -0.674 55.673 56.287 0.099 0.000 0.802 200 K CB 2.415 34.965 32.500 0.084 0.000 1.171 200 K HN 0.290 nan 8.250 nan 0.000 0.426 201 S N 2.268 118.007 115.700 0.064 0.000 2.500 201 S HA 0.408 4.872 4.470 -0.011 0.000 0.301 201 S C -1.747 172.884 174.600 0.051 0.000 1.092 201 S CA -1.859 56.378 58.200 0.062 0.000 1.030 201 S CB 1.345 64.583 63.200 0.063 0.000 1.031 201 S HN 0.745 nan 8.310 nan 0.000 0.483 202 P HA 0.005 nan 4.420 nan 0.000 0.215 202 P C 0.054 177.381 177.300 0.045 0.000 1.157 202 P CA 0.879 64.005 63.100 0.044 0.000 0.856 202 P CB -0.227 31.498 31.700 0.042 0.000 0.786 203 D N -0.384 120.052 120.400 0.060 0.000 2.451 203 D HA 0.066 4.700 4.640 -0.011 0.000 0.259 203 D C 0.552 176.891 176.300 0.065 0.000 1.201 203 D CA -0.541 53.495 54.000 0.060 0.000 1.028 203 D CB 0.405 41.253 40.800 0.079 0.000 1.095 203 D HN -0.124 nan 8.370 nan 0.000 0.539 204 S N -1.710 114.035 115.700 0.074 0.000 2.593 204 S HA -0.020 4.444 4.470 -0.011 0.000 0.217 204 S C -0.210 174.499 174.600 0.182 0.000 0.966 204 S CA -0.074 58.188 58.200 0.103 0.000 0.914 204 S CB -0.431 62.828 63.200 0.098 0.000 0.776 204 S HN 0.360 nan 8.310 nan 0.000 0.523 205 H N 2.151 121.153 119.070 -0.112 0.000 2.572 205 H HA 0.321 4.871 4.556 -0.011 0.000 0.248 205 H C -2.584 172.680 175.328 -0.107 0.000 1.397 205 H CA -2.476 53.436 56.048 -0.226 0.000 1.319 205 H CB 0.359 29.683 29.762 -0.729 0.000 1.452 205 H HN 0.187 nan 8.280 nan 0.000 0.535 206 P HA 0.397 nan 4.420 nan 0.000 0.275 206 P C -0.763 176.611 177.300 0.124 0.000 1.227 206 P CA -0.285 62.861 63.100 0.076 0.000 0.781 206 P CB 1.884 33.611 31.700 0.045 0.000 0.906 207 A N 2.272 125.165 122.820 0.122 0.000 2.594 207 A HA 0.446 4.759 4.320 -0.011 0.000 0.296 207 A C -0.701 176.932 177.584 0.082 0.000 1.056 207 A CA -0.472 51.635 52.037 0.118 0.000 0.693 207 A CB 0.640 19.643 19.000 0.006 0.000 1.278 207 A HN 0.379 nan 8.150 nan 0.000 0.408 208 D N -0.013 120.431 120.400 0.074 0.000 2.469 208 D HA 0.464 5.098 4.640 -0.011 0.000 0.213 208 D C 0.593 176.957 176.300 0.107 0.000 1.135 208 D CA 1.387 55.452 54.000 0.109 0.000 0.834 208 D CB 1.165 42.017 40.800 0.087 0.000 1.009 208 D HN 1.540 nan 8.370 nan 0.000 0.507 209 G N 0.128 108.979 108.800 0.085 0.000 2.406 209 G HA2 0.004 3.958 3.960 -0.011 0.000 0.680 209 G HA3 0.004 3.958 3.960 -0.011 0.000 0.680 209 G C -1.134 173.769 174.900 0.006 0.000 1.338 209 G CA -1.039 44.106 45.100 0.074 0.000 0.941 209 G HN 0.044 nan 8.290 nan 0.000 0.633 210 I N 0.440 120.984 120.570 -0.044 0.000 2.707 210 I HA 0.770 4.934 4.170 -0.011 0.000 0.309 210 I C 0.649 176.722 176.117 -0.073 0.000 1.001 210 I CA -0.701 60.537 61.300 -0.103 0.000 1.129 210 I CB 2.034 39.922 38.000 -0.186 0.000 1.308 210 I HN 1.200 nan 8.210 nan 0.000 0.466 211 A N 3.865 126.644 122.820 -0.068 0.000 2.465 211 A HA 0.560 4.874 4.320 -0.011 0.000 0.292 211 A C -1.312 176.314 177.584 0.070 0.000 1.041 211 A CA -0.380 51.677 52.037 0.034 0.000 0.718 211 A CB 1.027 20.045 19.000 0.031 0.000 1.266 211 A HN 0.531 nan 8.150 nan 0.000 0.403 212 F N 3.904 123.882 119.950 0.046 0.000 2.410 212 F HA 0.762 5.282 4.527 -0.011 0.000 0.348 212 F C -0.697 175.210 175.800 0.179 0.000 1.106 212 F CA -1.150 56.861 58.000 0.019 0.000 1.163 212 F CB 0.552 39.688 39.000 0.227 0.000 1.129 212 F HN 0.581 nan 8.300 nan 0.000 0.516 213 F N 5.151 124.529 119.950 -0.953 0.000 2.626 213 F HA 0.773 5.294 4.527 -0.010 0.000 0.311 213 F C -1.967 173.390 175.800 -0.738 0.000 1.088 213 F CA -1.703 55.906 58.000 -0.653 0.000 0.949 213 F CB 1.157 39.938 39.000 -0.365 0.000 1.322 213 F HN 0.264 nan 8.300 nan 0.000 0.461 214 I N 2.916 123.316 120.570 -0.283 0.000 2.418 214 I HA 0.556 4.720 4.170 -0.011 0.000 0.287 214 I C -0.726 175.405 176.117 0.024 0.000 1.008 214 I CA -0.508 60.643 61.300 -0.247 0.000 1.104 214 I CB 1.971 39.860 38.000 -0.185 0.000 1.264 214 I HN 0.873 nan 8.210 nan 0.000 0.438 215 S N 3.886 119.620 115.700 0.057 0.000 2.704 215 S HA 0.517 4.981 4.470 -0.011 0.000 0.296 215 S C -0.672 173.972 174.600 0.072 0.000 1.138 215 S CA -1.155 57.117 58.200 0.121 0.000 0.875 215 S CB 1.375 64.713 63.200 0.230 0.000 1.151 215 S HN 0.714 nan 8.310 nan 0.000 0.500 216 N N -0.182 118.558 118.700 0.067 0.000 2.453 216 N HA 0.217 4.950 4.740 -0.011 0.000 0.253 216 N C 0.905 176.436 175.510 0.035 0.000 1.252 216 N CA -0.719 52.364 53.050 0.056 0.000 0.917 216 N CB 0.470 38.986 38.487 0.049 0.000 1.117 216 N HN 0.549 nan 8.380 nan 0.000 0.442 217 I N 0.580 121.166 120.570 0.026 0.000 2.143 217 I HA -0.379 3.785 4.170 -0.011 0.000 0.245 217 I C 1.480 177.575 176.117 -0.037 0.000 1.068 217 I CA 1.947 63.242 61.300 -0.009 0.000 1.326 217 I CB -0.580 37.405 38.000 -0.025 0.000 1.028 217 I HN 0.719 nan 8.210 nan 0.000 0.412 218 D N -0.243 120.138 120.400 -0.032 0.000 2.349 218 D HA -0.035 4.599 4.640 -0.011 0.000 0.224 218 D C 1.135 177.414 176.300 -0.034 0.000 1.029 218 D CA 0.057 54.031 54.000 -0.043 0.000 0.879 218 D CB -0.381 40.395 40.800 -0.040 0.000 0.906 218 D HN 0.116 nan 8.370 nan 0.000 0.528 219 S N 0.074 115.765 115.700 -0.016 0.000 2.571 219 S HA 0.223 4.686 4.470 -0.011 0.000 0.298 219 S C 0.139 174.717 174.600 -0.038 0.000 1.280 219 S CA 0.018 58.205 58.200 -0.022 0.000 1.052 219 S CB 0.010 63.217 63.200 0.012 0.000 0.799 219 S HN 0.439 nan 8.310 nan 0.000 0.501 220 S N 4.153 119.811 115.700 -0.071 0.000 2.588 220 S HA 0.521 4.985 4.470 -0.011 0.000 0.275 220 S C -0.431 174.096 174.600 -0.122 0.000 1.130 220 S CA -1.088 57.064 58.200 -0.080 0.000 0.855 220 S CB 0.596 63.758 63.200 -0.064 0.000 1.116 220 S HN 0.724 nan 8.310 nan 0.000 0.472 221 I N 2.313 122.808 120.570 -0.126 0.000 2.978 221 I HA 0.044 4.207 4.170 -0.011 0.000 0.293 221 I C -2.078 173.963 176.117 -0.128 0.000 1.218 221 I CA -0.724 60.484 61.300 -0.153 0.000 1.393 221 I CB -0.502 37.424 38.000 -0.123 0.000 1.394 221 I HN 0.443 nan 8.210 nan 0.000 0.541 222 P HA 0.011 nan 4.420 nan 0.000 0.267 222 P C -0.535 176.720 177.300 -0.075 0.000 1.200 222 P CA -0.079 62.958 63.100 -0.104 0.000 0.772 222 P CB 0.432 32.063 31.700 -0.116 0.000 0.855 223 S N 1.982 117.651 115.700 -0.052 0.000 2.555 223 S HA 0.315 4.779 4.470 -0.011 0.000 0.293 223 S C 1.117 175.697 174.600 -0.033 0.000 1.248 223 S CA 0.606 58.782 58.200 -0.040 0.000 1.096 223 S CB -0.807 62.375 63.200 -0.030 0.000 0.881 223 S HN 0.932 nan 8.310 nan 0.000 0.498 224 G N 2.868 111.646 108.800 -0.036 0.000 2.370 224 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.295 224 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.295 224 G C 0.331 175.216 174.900 -0.026 0.000 1.045 224 G CA 0.120 45.203 45.100 -0.030 0.000 1.199 224 G HN 1.127 nan 8.290 nan 0.000 0.513 225 S N -1.222 114.454 115.700 -0.040 0.000 2.664 225 S HA 0.471 4.935 4.470 -0.011 0.000 0.245 225 S C 1.095 175.671 174.600 -0.041 0.000 1.019 225 S CA 0.709 58.886 58.200 -0.038 0.000 0.996 225 S CB 0.522 63.675 63.200 -0.078 0.000 0.878 225 S HN 1.646 nan 8.310 nan 0.000 0.493 226 T N -1.191 113.340 114.554 -0.038 0.000 2.689 226 T HA 0.593 4.937 4.350 -0.011 0.000 0.308 226 T C 1.520 176.206 174.700 -0.024 0.000 1.021 226 T CA 0.473 62.550 62.100 -0.039 0.000 0.973 226 T CB 0.004 68.846 68.868 -0.043 0.000 1.113 226 T HN 1.206 nan 8.240 nan 0.000 0.522 227 G N 1.948 110.731 108.800 -0.028 0.000 2.686 227 G HA2 -0.459 3.494 3.960 -0.011 0.000 0.329 227 G HA3 -0.459 3.494 3.960 -0.011 0.000 0.329 227 G C 1.082 175.992 174.900 0.016 0.000 1.187 227 G CA 1.476 46.563 45.100 -0.020 0.000 0.965 227 G HN 1.276 nan 8.290 nan 0.000 0.549 228 R N 1.044 121.568 120.500 0.039 0.000 2.193 228 R HA 0.345 4.679 4.340 -0.011 0.000 0.213 228 R C 2.331 178.686 176.300 0.092 0.000 1.055 228 R CA 1.446 57.598 56.100 0.086 0.000 0.995 228 R CB -0.315 30.046 30.300 0.101 0.000 0.893 228 R HN 0.507 nan 8.270 nan 0.000 0.459 229 L N 1.588 122.856 121.223 0.075 0.000 2.612 229 L HA 0.189 4.523 4.340 -0.011 0.000 0.230 229 L C 0.590 177.512 176.870 0.087 0.000 1.140 229 L CA 0.040 54.952 54.840 0.121 0.000 0.896 229 L CB -0.260 41.861 42.059 0.104 0.000 1.065 229 L HN 0.222 nan 8.230 nan 0.000 0.447 230 L N 0.066 121.309 121.223 0.034 0.000 4.668 230 L HA -0.348 3.985 4.340 -0.011 0.000 0.439 230 L C 1.262 178.052 176.870 -0.134 0.000 1.120 230 L CA 0.590 55.413 54.840 -0.028 0.000 0.961 230 L CB -2.277 39.786 42.059 0.006 0.000 1.918 230 L HN 0.559 nan 8.230 nan 0.000 0.926 231 G N -1.254 107.454 108.800 -0.153 0.000 2.141 231 G HA2 -0.305 3.649 3.960 -0.011 0.000 0.242 231 G HA3 -0.305 3.649 3.960 -0.011 0.000 0.242 231 G C 0.504 175.164 174.900 -0.400 0.000 0.982 231 G CA 0.373 45.336 45.100 -0.229 0.000 0.662 231 G HN 0.373 nan 8.290 nan 0.000 0.527 232 L N -1.893 119.031 121.223 -0.498 0.000 2.577 232 L HA 0.501 4.835 4.340 -0.011 0.000 0.225 232 L C 0.537 176.789 176.870 -1.031 0.000 1.053 232 L CA 0.058 54.342 54.840 -0.927 0.000 0.866 232 L CB 0.226 41.510 42.059 -1.292 0.000 1.132 232 L HN 0.107 nan 8.230 nan 0.000 0.486 233 F N 0.328 120.197 119.950 -0.136 0.000 2.508 233 F HA 0.401 4.921 4.527 -0.011 0.000 0.325 233 F C -1.539 174.218 175.800 -0.073 0.000 1.090 233 F CA -2.334 55.611 58.000 -0.092 0.000 0.945 233 F CB 0.669 39.629 39.000 -0.067 0.000 1.156 233 F HN -0.306 nan 8.300 nan 0.000 0.463 234 P HA -0.062 nan 4.420 nan 0.000 0.217 234 P C -0.405 176.929 177.300 0.056 0.000 1.154 234 P CA 1.365 64.496 63.100 0.051 0.000 0.841 234 P CB 0.287 32.010 31.700 0.038 0.000 0.788 235 D N -1.047 119.398 120.400 0.074 0.000 2.784 235 D HA 0.505 5.139 4.640 -0.011 0.000 0.256 235 D C -0.402 175.917 176.300 0.033 0.000 1.129 235 D CA -0.993 53.031 54.000 0.040 0.000 1.102 235 D CB -0.077 40.734 40.800 0.019 0.000 1.330 235 D HN -0.054 nan 8.370 nan 0.000 0.626 236 A N -0.498 122.320 122.820 -0.003 0.000 2.793 236 A HA 0.281 4.594 4.320 -0.011 0.000 0.301 236 A C -0.066 177.478 177.584 -0.066 0.000 1.172 236 A CA -0.573 51.443 52.037 -0.036 0.000 0.973 236 A CB -1.371 17.621 19.000 -0.014 0.000 1.164 236 A HN 0.447 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.657 118.700 -0.071 0.000 1.763 237 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667