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 1fat_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNDIYFNFQR FNETNLILQR DASVSSSGQL RLTNLNGNGE PRVGSLGRAF DATA SEQUENCE YSAPIQIWDN TTGTVASFAT SFTFNIQVPN NAGPADGLAF ALVPVGSQPK DATA SEQUENCE DKGGFLGLFD GSNSNFHTVA VEFDTLYNKD WDPTERHIGI DVNSIRSIKT DATA SEQUENCE TRWDFVNGEN AEVLITYDSS TNLLVASLVY PSQKTSFIVS DTVDLKSVLP DATA SEQUENCE EWVSVGFSAT TGINKGNVET NDVLSWSFAS KLS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.039 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 N N 1.981 120.708 118.700 0.046 0.000 2.732 2 N HA 0.121 4.860 4.740 -0.002 0.000 0.235 2 N C -1.847 173.704 175.510 0.069 0.000 1.466 2 N CA -0.234 52.851 53.050 0.059 0.000 0.751 2 N CB 0.604 39.121 38.487 0.049 0.000 1.317 2 N HN 0.548 nan 8.380 nan 0.000 0.525 3 D N 1.348 121.792 120.400 0.072 0.000 2.329 3 D HA 0.394 5.033 4.640 -0.002 0.000 0.246 3 D C 0.135 176.505 176.300 0.118 0.000 1.111 3 D CA 0.051 54.100 54.000 0.081 0.000 0.941 3 D CB 1.964 42.797 40.800 0.055 0.000 1.169 3 D HN 0.301 nan 8.370 nan 0.000 0.441 4 I N 0.214 120.865 120.570 0.135 0.000 2.841 4 I HA 0.507 4.676 4.170 -0.002 0.000 0.298 4 I C -2.259 173.963 176.117 0.175 0.000 1.304 4 I CA -0.770 60.639 61.300 0.182 0.000 1.019 4 I CB 2.080 40.216 38.000 0.226 0.000 1.282 4 I HN 0.392 nan 8.210 nan 0.000 0.432 5 Y N 7.499 127.800 120.300 0.002 0.000 2.521 5 Y HA 0.689 5.238 4.550 -0.001 0.000 0.328 5 Y C -2.216 173.657 175.900 -0.046 0.000 1.151 5 Y CA -1.061 56.957 58.100 -0.137 0.000 1.054 5 Y CB 1.401 39.799 38.460 -0.103 0.000 1.338 5 Y HN 0.639 nan 8.280 nan 0.000 0.453 6 F N 2.389 121.537 119.950 -1.337 0.000 2.713 6 F HA 0.715 5.241 4.527 -0.002 0.000 0.311 6 F C -2.037 172.891 175.800 -1.452 0.000 1.141 6 F CA -1.237 56.011 58.000 -1.253 0.000 0.939 6 F CB 1.736 40.149 39.000 -0.979 0.000 1.325 6 F HN 0.498 nan 8.300 nan 0.000 0.453 7 N N 1.049 119.371 118.700 -0.629 0.000 2.616 7 N HA 0.459 5.198 4.740 -0.002 0.000 0.281 7 N C -2.456 172.954 175.510 -0.167 0.000 1.145 7 N CA -0.400 52.373 53.050 -0.461 0.000 0.919 7 N CB 0.886 39.231 38.487 -0.236 0.000 1.509 7 N HN 0.567 nan 8.380 nan 0.000 0.537 8 F N 1.963 121.842 119.950 -0.118 0.000 2.385 8 F HA 0.403 4.929 4.527 -0.002 0.000 0.360 8 F C 1.473 177.120 175.800 -0.255 0.000 1.122 8 F CA -0.685 57.160 58.000 -0.259 0.000 1.090 8 F CB 1.913 40.599 39.000 -0.523 0.000 1.150 8 F HN 0.552 nan 8.300 nan 0.000 0.472 9 Q N 1.691 121.509 119.800 0.031 0.000 2.319 9 Q HA 0.146 4.485 4.340 -0.002 0.000 0.202 9 Q C -0.096 175.895 176.000 -0.015 0.000 0.896 9 Q CA 0.046 55.861 55.803 0.020 0.000 0.942 9 Q CB 0.607 29.374 28.738 0.048 0.000 1.083 9 Q HN 0.668 nan 8.270 nan 0.000 0.510 10 R N -1.493 118.938 120.500 -0.116 0.000 2.633 10 R HA 0.281 4.620 4.340 -0.002 0.000 0.256 10 R C -1.749 174.434 176.300 -0.195 0.000 1.131 10 R CA -0.591 55.474 56.100 -0.059 0.000 0.994 10 R CB 0.144 30.454 30.300 0.016 0.000 1.261 10 R HN -0.213 nan 8.270 nan 0.000 0.446 11 F N 1.978 121.957 119.950 0.049 0.000 2.371 11 F HA 0.519 5.045 4.527 -0.002 0.000 0.329 11 F C 0.738 176.493 175.800 -0.074 0.000 1.107 11 F CA -0.266 57.718 58.000 -0.026 0.000 1.137 11 F CB 1.401 40.428 39.000 0.045 0.000 1.214 11 F HN 0.567 nan 8.300 nan 0.000 0.536 12 N N 1.132 119.859 118.700 0.045 0.000 2.324 12 N HA 0.049 4.788 4.740 -0.002 0.000 0.285 12 N C 0.163 175.668 175.510 -0.008 0.000 1.076 12 N CA -0.365 52.681 53.050 -0.007 0.000 0.864 12 N CB 1.805 40.247 38.487 -0.074 0.000 1.632 12 N HN 0.736 nan 8.380 nan 0.000 0.478 13 E N 1.470 121.672 120.200 0.003 0.000 2.516 13 E HA -0.100 4.248 4.350 -0.002 0.000 0.199 13 E C 1.150 177.737 176.600 -0.022 0.000 1.069 13 E CA 0.924 57.324 56.400 0.000 0.000 0.876 13 E CB -0.516 29.184 29.700 -0.001 0.000 0.843 13 E HN 0.713 nan 8.360 nan 0.000 0.530 14 T N 0.383 114.910 114.554 -0.045 0.000 3.023 14 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 14 T C 1.113 175.769 174.700 -0.073 0.000 1.093 14 T CA 0.953 63.021 62.100 -0.053 0.000 1.129 14 T CB -0.384 68.454 68.868 -0.050 0.000 0.899 14 T HN 0.225 nan 8.240 nan 0.000 0.491 15 N N 0.543 119.187 118.700 -0.094 0.000 2.328 15 N HA 0.322 5.061 4.740 -0.002 0.000 0.247 15 N C -0.847 174.612 175.510 -0.084 0.000 1.165 15 N CA -0.502 52.473 53.050 -0.124 0.000 0.873 15 N CB 0.055 38.475 38.487 -0.111 0.000 1.125 15 N HN 0.268 nan 8.380 nan 0.000 0.513 16 L N 0.470 121.685 121.223 -0.014 0.000 2.370 16 L HA 0.587 4.926 4.340 -0.002 0.000 0.266 16 L C -0.530 176.371 176.870 0.052 0.000 1.002 16 L CA -1.019 53.869 54.840 0.081 0.000 0.818 16 L CB 2.198 44.328 42.059 0.119 0.000 1.325 16 L HN 0.068 nan 8.230 nan 0.000 0.418 17 I N 4.036 124.671 120.570 0.108 0.000 2.330 17 I HA 0.376 4.544 4.170 -0.002 0.000 0.289 17 I C -0.725 175.460 176.117 0.113 0.000 1.001 17 I CA -0.415 60.950 61.300 0.107 0.000 1.193 17 I CB 0.939 39.041 38.000 0.169 0.000 1.345 17 I HN 0.273 nan 8.210 nan 0.000 0.461 18 L N 6.937 128.192 121.223 0.053 0.000 2.317 18 L HA 0.522 4.861 4.340 -0.002 0.000 0.281 18 L C -0.451 176.434 176.870 0.025 0.000 1.024 18 L CA -0.623 54.227 54.840 0.015 0.000 0.810 18 L CB 1.507 43.560 42.059 -0.010 0.000 1.240 18 L HN 0.547 nan 8.230 nan 0.000 0.427 19 Q N 3.208 123.016 119.800 0.013 0.000 2.353 19 Q HA 0.548 4.886 4.340 -0.002 0.000 0.268 19 Q C -0.439 175.555 176.000 -0.009 0.000 1.045 19 Q CA -0.862 54.953 55.803 0.022 0.000 0.811 19 Q CB 2.780 31.559 28.738 0.068 0.000 1.305 19 Q HN 0.490 nan 8.270 nan 0.000 0.447 20 R N 0.851 121.346 120.500 -0.007 0.000 3.923 20 R HA -0.223 4.115 4.340 -0.002 0.000 0.400 20 R C 0.155 176.441 176.300 -0.023 0.000 0.241 20 R CA 1.779 57.870 56.100 -0.015 0.000 1.284 20 R CB -1.376 28.915 30.300 -0.016 0.000 1.006 20 R HN 0.837 nan 8.270 nan 0.000 0.559 21 D N 1.648 122.030 120.400 -0.029 0.000 2.378 21 D HA 0.157 4.796 4.640 -0.002 0.000 0.227 21 D C 0.600 176.871 176.300 -0.049 0.000 1.012 21 D CA 0.961 54.941 54.000 -0.034 0.000 0.905 21 D CB -0.310 40.472 40.800 -0.031 0.000 0.895 21 D HN 0.520 nan 8.370 nan 0.000 0.532 22 A N 0.830 123.613 122.820 -0.062 0.000 2.483 22 A HA 0.435 4.753 4.320 -0.002 0.000 0.238 22 A C 0.695 178.238 177.584 -0.069 0.000 1.070 22 A CA 0.025 52.010 52.037 -0.087 0.000 0.770 22 A CB 0.280 19.215 19.000 -0.108 0.000 1.008 22 A HN 0.198 nan 8.150 nan 0.000 0.497 23 S N -0.262 115.389 115.700 -0.081 0.000 2.578 23 S HA 0.541 5.010 4.470 -0.002 0.000 0.272 23 S C -1.227 173.331 174.600 -0.070 0.000 1.145 23 S CA -0.697 57.468 58.200 -0.059 0.000 0.835 23 S CB 0.895 64.070 63.200 -0.041 0.000 1.104 23 S HN 1.084 nan 8.310 nan 0.000 0.458 24 V N 2.932 122.823 119.914 -0.038 0.000 2.398 24 V HA 0.674 4.793 4.120 -0.002 0.000 0.286 24 V C 0.822 176.916 176.094 0.001 0.000 1.026 24 V CA -0.229 62.060 62.300 -0.018 0.000 0.868 24 V CB 1.305 33.146 31.823 0.030 0.000 0.982 24 V HN 1.143 nan 8.190 nan 0.000 0.443 25 S N 3.354 119.058 115.700 0.006 0.000 2.608 25 S HA 0.123 4.592 4.470 -0.002 0.000 0.261 25 S C 1.449 176.067 174.600 0.029 0.000 1.314 25 S CA 0.086 58.294 58.200 0.015 0.000 0.992 25 S CB 1.065 64.274 63.200 0.016 0.000 0.935 25 S HN 0.934 nan 8.310 nan 0.000 0.564 26 S N 0.853 116.567 115.700 0.024 0.000 2.440 26 S HA -0.116 4.352 4.470 -0.002 0.000 0.238 26 S C 1.488 176.108 174.600 0.035 0.000 1.010 26 S CA 0.929 59.144 58.200 0.025 0.000 0.972 26 S CB -1.023 62.188 63.200 0.019 0.000 0.774 26 S HN 0.910 nan 8.310 nan 0.000 0.501 27 S N 0.605 116.331 115.700 0.043 0.000 2.605 27 S HA 0.511 4.979 4.470 -0.002 0.000 0.217 27 S C 1.267 175.916 174.600 0.082 0.000 0.958 27 S CA -0.024 58.209 58.200 0.054 0.000 0.919 27 S CB -0.244 62.987 63.200 0.052 0.000 0.780 27 S HN 1.150 nan 8.310 nan 0.000 0.507 28 G N 1.339 110.195 108.800 0.094 0.000 2.225 28 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.264 28 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.264 28 G C -0.390 174.673 174.900 0.272 0.000 1.060 28 G CA -0.269 44.927 45.100 0.159 0.000 0.833 28 G HN 0.580 nan 8.290 nan 0.000 0.498 29 Q N -1.113 118.787 119.800 0.167 0.000 2.312 29 Q HA 0.627 4.965 4.340 -0.002 0.000 0.263 29 Q C -0.122 175.832 176.000 -0.077 0.000 0.995 29 Q CA -1.155 54.725 55.803 0.128 0.000 0.853 29 Q CB 2.265 31.039 28.738 0.061 0.000 1.300 29 Q HN 0.294 nan 8.270 nan 0.000 0.448 30 L N 3.370 124.334 121.223 -0.432 0.000 2.325 30 L HA 0.195 4.534 4.340 -0.002 0.000 0.284 30 L C -0.742 175.918 176.870 -0.351 0.000 1.089 30 L CA 0.517 55.009 54.840 -0.579 0.000 0.836 30 L CB 0.128 41.490 42.059 -1.161 0.000 1.184 30 L HN 0.476 nan 8.230 nan 0.000 0.444 31 R N 6.115 126.485 120.500 -0.217 0.000 2.239 31 R HA 0.257 4.596 4.340 -0.002 0.000 0.332 31 R C 0.743 176.949 176.300 -0.156 0.000 0.988 31 R CA -0.494 55.514 56.100 -0.153 0.000 0.859 31 R CB 0.888 31.136 30.300 -0.086 0.000 1.148 31 R HN 0.757 nan 8.270 nan 0.000 0.482 32 L N 1.108 122.222 121.223 -0.181 0.000 2.201 32 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 32 L C 1.068 177.873 176.870 -0.108 0.000 1.105 32 L CA 1.186 55.927 54.840 -0.165 0.000 0.775 32 L CB -0.189 41.751 42.059 -0.198 0.000 0.913 32 L HN 0.627 nan 8.230 nan 0.000 0.440 33 T N -4.265 110.240 114.554 -0.082 0.000 2.906 33 T HA 0.373 4.722 4.350 -0.002 0.000 0.295 33 T C -0.094 174.584 174.700 -0.037 0.000 1.061 33 T CA -1.038 61.031 62.100 -0.052 0.000 1.000 33 T CB 1.706 70.551 68.868 -0.039 0.000 1.103 33 T HN -0.176 nan 8.240 nan 0.000 0.486 34 N N 0.844 119.528 118.700 -0.026 0.000 2.381 34 N HA 0.297 5.036 4.740 -0.002 0.000 0.241 34 N C -0.590 174.915 175.510 -0.009 0.000 1.279 34 N CA -0.171 52.869 53.050 -0.017 0.000 0.896 34 N CB 0.184 38.663 38.487 -0.013 0.000 1.118 34 N HN 0.554 nan 8.380 nan 0.000 0.438 35 L N 1.703 122.922 121.223 -0.006 0.000 2.342 35 L HA 0.311 4.649 4.340 -0.002 0.000 0.271 35 L C 1.100 177.971 176.870 0.001 0.000 1.008 35 L CA -0.750 54.090 54.840 0.000 0.000 0.818 35 L CB 1.582 43.642 42.059 0.001 0.000 1.296 35 L HN 0.600 nan 8.230 nan 0.000 0.427 36 N N 1.196 119.898 118.700 0.003 0.000 2.313 36 N HA 0.032 4.770 4.740 -0.002 0.000 0.207 36 N C 0.851 176.363 175.510 0.003 0.000 1.141 36 N CA 0.663 53.715 53.050 0.003 0.000 0.830 36 N CB 0.798 39.287 38.487 0.004 0.000 1.008 36 N HN 0.917 nan 8.380 nan 0.000 0.481 37 G N 1.146 109.948 108.800 0.004 0.000 2.320 37 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.242 37 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.242 37 G C 0.735 175.638 174.900 0.005 0.000 1.033 37 G CA 0.264 45.367 45.100 0.004 0.000 0.620 37 G HN 0.552 nan 8.290 nan 0.000 0.517 38 N N 1.579 120.283 118.700 0.006 0.000 2.449 38 N HA 0.325 5.063 4.740 -0.002 0.000 0.191 38 N C 1.578 177.094 175.510 0.009 0.000 1.161 38 N CA 0.602 53.657 53.050 0.007 0.000 0.863 38 N CB -0.038 38.454 38.487 0.007 0.000 0.980 38 N HN 1.364 nan 8.380 nan 0.000 0.458 39 G N 1.244 110.050 108.800 0.009 0.000 2.147 39 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.244 39 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.244 39 G C -0.349 174.559 174.900 0.014 0.000 1.005 39 G CA -0.063 45.044 45.100 0.011 0.000 0.713 39 G HN 0.303 nan 8.290 nan 0.000 0.515 40 E N 0.111 120.319 120.200 0.012 0.000 2.195 40 E HA 0.380 4.729 4.350 -0.002 0.000 0.271 40 E C -2.717 173.891 176.600 0.013 0.000 0.923 40 E CA -2.135 54.274 56.400 0.014 0.000 0.790 40 E CB 1.951 31.659 29.700 0.013 0.000 1.155 40 E HN 0.024 nan 8.360 nan 0.000 0.402 41 P HA -0.007 nan 4.420 nan 0.000 0.262 41 P C -0.113 177.192 177.300 0.008 0.000 1.199 41 P CA 0.324 63.431 63.100 0.012 0.000 0.763 41 P CB 0.373 32.085 31.700 0.019 0.000 0.790 42 R N 3.248 123.750 120.500 0.004 0.000 2.643 42 R HA 0.202 4.540 4.340 -0.002 0.000 0.270 42 R C -0.507 175.795 176.300 0.003 0.000 1.061 42 R CA -0.385 55.716 56.100 0.003 0.000 1.107 42 R CB 0.360 30.660 30.300 -0.000 0.000 0.999 42 R HN 0.204 nan 8.270 nan 0.000 0.460 43 V N 3.448 123.365 119.914 0.005 0.000 2.686 43 V HA 0.228 4.347 4.120 -0.002 0.000 0.295 43 V C 1.129 177.227 176.094 0.007 0.000 1.055 43 V CA 1.030 63.333 62.300 0.006 0.000 1.050 43 V CB 1.250 33.077 31.823 0.007 0.000 0.984 43 V HN 1.116 nan 8.190 nan 0.000 0.482 44 G N 3.590 112.396 108.800 0.010 0.000 2.198 44 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 44 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 44 G C 0.319 175.224 174.900 0.009 0.000 1.025 44 G CA 0.473 45.582 45.100 0.014 0.000 0.769 44 G HN 0.887 nan 8.290 nan 0.000 0.507 45 S N -0.896 114.807 115.700 0.003 0.000 2.584 45 S HA 0.759 5.228 4.470 -0.002 0.000 0.273 45 S C 0.035 174.631 174.600 -0.007 0.000 1.311 45 S CA -0.312 57.886 58.200 -0.005 0.000 1.034 45 S CB 1.087 64.281 63.200 -0.010 0.000 0.939 45 S HN 0.997 nan 8.310 nan 0.000 0.513 46 L N 3.517 124.731 121.223 -0.015 0.000 2.516 46 L HA 0.753 5.091 4.340 -0.002 0.000 0.267 46 L C -0.497 176.350 176.870 -0.038 0.000 0.957 46 L CA -0.240 54.587 54.840 -0.021 0.000 0.860 46 L CB 1.469 43.522 42.059 -0.010 0.000 1.265 46 L HN 0.826 nan 8.230 nan 0.000 0.403 47 G N 4.658 113.422 108.800 -0.060 0.000 2.701 47 G HA2 0.666 4.625 3.960 -0.002 0.000 0.300 47 G HA3 0.666 4.625 3.960 -0.002 0.000 0.300 47 G C -1.665 173.162 174.900 -0.122 0.000 1.410 47 G CA -0.667 44.384 45.100 -0.081 0.000 1.014 47 G HN 0.546 nan 8.290 nan 0.000 0.509 48 R N 0.123 120.542 120.500 -0.136 0.000 2.807 48 R HA 0.840 5.178 4.340 -0.002 0.000 0.276 48 R C -0.996 175.087 176.300 -0.362 0.000 0.979 48 R CA -0.975 54.963 56.100 -0.270 0.000 0.928 48 R CB 2.660 32.869 30.300 -0.151 0.000 1.191 48 R HN 0.753 nan 8.270 nan 0.000 0.471 49 A N 2.290 124.701 122.820 -0.681 0.000 2.459 49 A HA 0.750 5.068 4.320 -0.002 0.000 0.296 49 A C -1.506 175.629 177.584 -0.749 0.000 1.039 49 A CA -0.607 51.145 52.037 -0.474 0.000 0.698 49 A CB 0.951 19.816 19.000 -0.225 0.000 1.261 49 A HN 0.544 nan 8.150 nan 0.000 0.405 50 F N 0.262 120.262 119.950 0.083 0.000 2.603 50 F HA 0.530 5.055 4.527 -0.002 0.000 0.317 50 F C -0.267 175.709 175.800 0.293 0.000 1.066 50 F CA -0.789 57.299 58.000 0.147 0.000 0.941 50 F CB 1.405 40.423 39.000 0.030 0.000 1.291 50 F HN 0.633 nan 8.300 nan 0.000 0.472 51 Y N 1.322 121.915 120.300 0.489 0.000 2.425 51 Y HA 0.169 4.718 4.550 -0.002 0.000 0.331 51 Y C 1.508 177.512 175.900 0.172 0.000 1.157 51 Y CA -0.363 57.908 58.100 0.286 0.000 1.372 51 Y CB 1.284 39.827 38.460 0.138 0.000 1.253 51 Y HN 0.661 nan 8.280 nan 0.000 0.536 52 S N 3.375 118.705 115.700 -0.615 0.000 2.474 52 S HA 0.077 4.545 4.470 -0.002 0.000 0.235 52 S C 0.745 175.079 174.600 -0.443 0.000 0.997 52 S CA 0.298 58.223 58.200 -0.458 0.000 0.949 52 S CB -0.403 62.583 63.200 -0.358 0.000 0.766 52 S HN 0.765 nan 8.310 nan 0.000 0.517 53 A N 2.603 125.032 122.820 -0.651 0.000 2.292 53 A HA 0.716 5.035 4.320 -0.002 0.000 0.319 53 A C -2.690 174.958 177.584 0.108 0.000 1.206 53 A CA -2.030 49.922 52.037 -0.142 0.000 0.835 53 A CB 0.355 19.378 19.000 0.038 0.000 1.164 53 A HN 0.188 nan 8.150 nan 0.000 0.505 54 P HA 0.216 nan 4.420 nan 0.000 0.269 54 P C -0.615 176.930 177.300 0.408 0.000 1.215 54 P CA 0.125 63.357 63.100 0.220 0.000 0.780 54 P CB 0.449 32.247 31.700 0.164 0.000 0.898 55 I N 1.703 122.477 120.570 0.339 0.000 2.530 55 I HA 0.307 4.476 4.170 -0.002 0.000 0.297 55 I C 0.336 176.425 176.117 -0.046 0.000 1.011 55 I CA -0.726 60.698 61.300 0.206 0.000 1.107 55 I CB 1.369 39.404 38.000 0.059 0.000 1.285 55 I HN 0.365 nan 8.210 nan 0.000 0.436 56 Q N 3.610 123.078 119.800 -0.553 0.000 2.349 56 Q HA 0.264 4.603 4.340 -0.002 0.000 0.254 56 Q C 0.264 175.979 176.000 -0.475 0.000 0.980 56 Q CA -0.210 54.864 55.803 -1.216 0.000 0.924 56 Q CB 1.131 28.797 28.738 -1.787 0.000 1.209 56 Q HN 0.606 nan 8.270 nan 0.000 0.445 57 I N 5.620 126.010 120.570 -0.301 0.000 2.852 57 I HA 0.108 4.277 4.170 -0.002 0.000 0.264 57 I C -0.376 175.840 176.117 0.166 0.000 1.179 57 I CA 0.587 61.897 61.300 0.018 0.000 1.480 57 I CB 0.342 38.415 38.000 0.122 0.000 1.111 57 I HN 0.668 nan 8.210 nan 0.000 0.441 58 W N -1.070 120.129 121.300 -0.170 0.000 2.989 58 W HA 0.427 5.086 4.660 -0.003 0.000 0.344 58 W C -1.954 174.487 176.519 -0.130 0.000 1.233 58 W CA -1.074 56.214 57.345 -0.095 0.000 1.187 58 W CB 0.355 29.802 29.460 -0.022 0.000 1.443 58 W HN -0.248 nan 8.180 nan 0.000 0.573 59 D N 1.533 121.911 120.400 -0.037 0.000 2.593 59 D HA 0.170 4.809 4.640 -0.002 0.000 0.251 59 D C 0.292 176.559 176.300 -0.055 0.000 1.140 59 D CA -0.358 53.513 54.000 -0.217 0.000 0.855 59 D CB 1.618 42.380 40.800 -0.063 0.000 1.267 59 D HN 0.412 nan 8.370 nan 0.000 0.532 60 N N 1.490 120.011 118.700 -0.297 0.000 2.331 60 N HA -0.149 4.590 4.740 -0.002 0.000 0.180 60 N C 1.673 177.239 175.510 0.093 0.000 1.019 60 N CA 1.924 55.006 53.050 0.054 0.000 0.881 60 N CB 0.216 38.692 38.487 -0.019 0.000 0.972 60 N HN 0.550 nan 8.380 nan 0.000 0.435 61 T N -3.771 110.798 114.554 0.025 0.000 2.942 61 T HA -0.066 4.283 4.350 -0.002 0.000 0.265 61 T C 1.751 176.487 174.700 0.059 0.000 1.062 61 T CA 1.678 63.803 62.100 0.041 0.000 1.139 61 T CB -0.756 68.125 68.868 0.023 0.000 0.883 61 T HN 0.269 nan 8.240 nan 0.000 0.468 62 T N -2.621 111.972 114.554 0.066 0.000 3.037 62 T HA 0.462 4.810 4.350 -0.002 0.000 0.251 62 T C 1.904 176.667 174.700 0.104 0.000 1.079 62 T CA 0.555 62.699 62.100 0.072 0.000 1.067 62 T CB -0.342 68.562 68.868 0.060 0.000 0.948 62 T HN 0.950 nan 8.240 nan 0.000 0.496 63 G N 2.166 111.064 108.800 0.163 0.000 2.153 63 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.252 63 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.252 63 G C 0.213 175.230 174.900 0.196 0.000 0.994 63 G CA 0.504 45.728 45.100 0.207 0.000 0.698 63 G HN 1.138 nan 8.290 nan 0.000 0.521 64 T N -2.396 112.276 114.554 0.198 0.000 2.928 64 T HA 0.765 5.114 4.350 -0.002 0.000 0.284 64 T C -0.014 174.835 174.700 0.247 0.000 1.008 64 T CA -0.409 61.793 62.100 0.170 0.000 1.057 64 T CB 2.979 71.915 68.868 0.113 0.000 1.018 64 T HN 0.800 nan 8.240 nan 0.000 0.493 65 V N 0.816 120.854 119.914 0.206 0.000 2.914 65 V HA 0.784 4.902 4.120 -0.002 0.000 0.314 65 V C 0.399 176.629 176.094 0.227 0.000 1.084 65 V CA -1.295 61.163 62.300 0.263 0.000 0.963 65 V CB 1.760 33.724 31.823 0.236 0.000 1.025 65 V HN 1.334 nan 8.190 nan 0.000 0.432 66 A N 2.047 125.025 122.820 0.263 0.000 2.293 66 A HA 0.771 5.089 4.320 -0.002 0.000 0.302 66 A C 0.214 178.001 177.584 0.338 0.000 1.119 66 A CA -0.260 51.927 52.037 0.251 0.000 0.823 66 A CB 0.686 19.830 19.000 0.239 0.000 1.097 66 A HN 0.767 nan 8.150 nan 0.000 0.491 67 S N -0.078 115.762 115.700 0.234 0.000 2.654 67 S HA 0.818 5.286 4.470 -0.002 0.000 0.283 67 S C -0.625 174.127 174.600 0.253 0.000 1.180 67 S CA -0.195 58.112 58.200 0.178 0.000 1.021 67 S CB 0.726 63.945 63.200 0.031 0.000 1.018 67 S HN 0.925 nan 8.310 nan 0.000 0.532 68 F N -1.298 118.711 119.950 0.098 0.000 2.779 68 F HA 0.924 5.450 4.527 -0.002 0.000 0.316 68 F C -0.985 174.741 175.800 -0.124 0.000 1.164 68 F CA -1.411 56.536 58.000 -0.088 0.000 0.924 68 F CB 0.786 39.762 39.000 -0.039 0.000 1.348 68 F HN 0.725 nan 8.300 nan 0.000 0.467 69 A N 0.586 123.451 122.820 0.075 0.000 2.604 69 A HA 0.794 5.113 4.320 -0.002 0.000 0.295 69 A C -1.243 176.285 177.584 -0.094 0.000 1.067 69 A CA -0.207 51.842 52.037 0.018 0.000 0.683 69 A CB 1.521 20.479 19.000 -0.071 0.000 1.281 69 A HN 1.379 nan 8.150 nan 0.000 0.407 70 T N -0.150 114.439 114.554 0.059 0.000 2.853 70 T HA 0.781 5.129 4.350 -0.002 0.000 0.311 70 T C -1.245 173.580 174.700 0.209 0.000 1.307 70 T CA 0.364 62.561 62.100 0.161 0.000 1.019 70 T CB 1.383 70.473 68.868 0.370 0.000 1.264 70 T HN 2.242 nan 8.240 nan 0.000 0.497 71 S N 2.129 118.053 115.700 0.373 0.000 2.533 71 S HA 0.901 5.370 4.470 -0.002 0.000 0.271 71 S C -1.364 173.560 174.600 0.539 0.000 1.143 71 S CA -0.861 57.485 58.200 0.243 0.000 0.891 71 S CB 1.309 64.564 63.200 0.092 0.000 1.105 71 S HN 1.018 nan 8.310 nan 0.000 0.468 72 F N -1.704 118.387 119.950 0.235 0.000 2.713 72 F HA 0.831 5.357 4.527 -0.002 0.000 0.311 72 F C -0.934 174.930 175.800 0.106 0.000 1.141 72 F CA -0.909 57.250 58.000 0.265 0.000 0.939 72 F CB 1.225 40.419 39.000 0.323 0.000 1.325 72 F HN 0.486 nan 8.300 nan 0.000 0.453 73 T N 2.791 117.522 114.554 0.296 0.000 2.809 73 T HA 0.647 4.996 4.350 -0.002 0.000 0.284 73 T C -1.166 173.627 174.700 0.154 0.000 0.992 73 T CA -0.406 61.733 62.100 0.065 0.000 0.957 73 T CB 0.738 69.640 68.868 0.058 0.000 0.942 73 T HN 0.620 nan 8.240 nan 0.000 0.439 74 F N 1.445 121.395 119.950 0.000 0.000 2.598 74 F HA 0.780 5.306 4.527 -0.002 0.000 0.327 74 F C -0.535 175.270 175.800 0.008 0.000 1.057 74 F CA -1.358 56.628 58.000 -0.022 0.000 0.957 74 F CB 1.508 40.467 39.000 -0.070 0.000 1.278 74 F HN 0.362 nan 8.300 nan 0.000 0.484 75 N N 2.451 121.362 118.700 0.353 0.000 2.480 75 N HA 0.414 5.153 4.740 -0.002 0.000 0.289 75 N C -2.029 173.687 175.510 0.343 0.000 1.073 75 N CA -0.283 52.929 53.050 0.270 0.000 0.885 75 N CB 1.780 40.351 38.487 0.141 0.000 1.421 75 N HN 0.791 nan 8.380 nan 0.000 0.503 76 I N 2.217 123.053 120.570 0.443 0.000 2.378 76 I HA 0.255 4.424 4.170 -0.002 0.000 0.291 76 I C -0.168 176.156 176.117 0.345 0.000 0.992 76 I CA -0.620 60.921 61.300 0.402 0.000 1.154 76 I CB 2.000 40.349 38.000 0.583 0.000 1.315 76 I HN 0.435 nan 8.210 nan 0.000 0.448 77 Q N 5.576 125.518 119.800 0.236 0.000 2.330 77 Q HA 0.554 4.893 4.340 -0.002 0.000 0.269 77 Q C -1.721 174.380 176.000 0.169 0.000 1.022 77 Q CA -0.601 55.312 55.803 0.183 0.000 0.796 77 Q CB 2.205 31.011 28.738 0.113 0.000 1.271 77 Q HN 0.509 nan 8.270 nan 0.000 0.450 78 V N 6.231 126.256 119.914 0.185 0.000 2.427 78 V HA 0.528 4.647 4.120 -0.002 0.000 0.286 78 V C -1.962 174.184 176.094 0.086 0.000 1.034 78 V CA -1.599 60.782 62.300 0.135 0.000 0.893 78 V CB 1.077 32.997 31.823 0.161 0.000 0.982 78 V HN 0.833 nan 8.190 nan 0.000 0.452 79 P HA 0.127 nan 4.420 nan 0.000 0.272 79 P C -0.450 176.872 177.300 0.037 0.000 1.230 79 P CA -0.523 62.602 63.100 0.042 0.000 0.788 79 P CB 0.541 32.260 31.700 0.032 0.000 0.949 80 N N 2.534 121.250 118.700 0.028 0.000 2.412 80 N HA -0.063 4.676 4.740 -0.002 0.000 0.254 80 N C 0.348 175.869 175.510 0.019 0.000 1.232 80 N CA 0.712 53.775 53.050 0.022 0.000 0.880 80 N CB -0.606 37.891 38.487 0.016 0.000 1.076 80 N HN 0.399 nan 8.380 nan 0.000 0.458 81 N N -0.927 117.784 118.700 0.018 0.000 2.681 81 N HA -0.188 4.551 4.740 -0.002 0.000 0.259 81 N C -0.943 174.575 175.510 0.014 0.000 1.066 81 N CA 0.994 54.053 53.050 0.013 0.000 0.717 81 N CB -1.222 37.271 38.487 0.010 0.000 0.885 81 N HN 0.720 nan 8.380 nan 0.000 0.547 82 A N -1.245 121.586 122.820 0.018 0.000 2.566 82 A HA 0.882 5.200 4.320 -0.002 0.000 0.290 82 A C -0.178 177.417 177.584 0.018 0.000 1.071 82 A CA -0.115 51.931 52.037 0.016 0.000 0.658 82 A CB 1.304 20.316 19.000 0.020 0.000 1.285 82 A HN 0.576 nan 8.150 nan 0.000 0.427 83 G N -0.275 108.529 108.800 0.006 0.000 2.533 83 G HA2 0.713 4.672 3.960 -0.002 0.000 0.304 83 G HA3 0.713 4.672 3.960 -0.002 0.000 0.304 83 G C -3.297 171.582 174.900 -0.036 0.000 1.263 83 G CA -1.753 43.342 45.100 -0.008 0.000 0.964 83 G HN 0.450 nan 8.290 nan 0.000 0.479 84 P HA 0.425 nan 4.420 nan 0.000 0.268 84 P C -0.279 176.936 177.300 -0.141 0.000 1.205 84 P CA 0.308 63.291 63.100 -0.195 0.000 0.771 84 P CB 1.325 32.705 31.700 -0.532 0.000 0.858 85 A N 2.193 124.953 122.820 -0.099 0.000 2.585 85 A HA 0.277 4.596 4.320 -0.002 0.000 0.299 85 A C -0.192 177.374 177.584 -0.030 0.000 1.047 85 A CA -0.399 51.605 52.037 -0.056 0.000 0.723 85 A CB 0.538 19.517 19.000 -0.035 0.000 1.275 85 A HN 0.439 nan 8.150 nan 0.000 0.408 86 D N 0.235 120.628 120.400 -0.012 0.000 2.455 86 D HA 0.420 5.059 4.640 -0.002 0.000 0.228 86 D C 0.805 177.112 176.300 0.012 0.000 1.070 86 D CA 1.756 55.756 54.000 -0.000 0.000 0.881 86 D CB 1.289 42.103 40.800 0.023 0.000 1.087 86 D HN 1.464 nan 8.370 nan 0.000 0.498 87 G N 0.446 109.255 108.800 0.014 0.000 2.369 87 G HA2 0.241 4.200 3.960 -0.002 0.000 0.293 87 G HA3 0.241 4.200 3.960 -0.002 0.000 0.293 87 G C -2.173 172.735 174.900 0.014 0.000 1.301 87 G CA -0.618 44.507 45.100 0.041 0.000 0.913 87 G HN 0.136 nan 8.290 nan 0.000 0.540 88 L N -0.462 120.776 121.223 0.024 0.000 2.434 88 L HA 0.910 5.248 4.340 -0.002 0.000 0.260 88 L C -0.475 176.474 176.870 0.132 0.000 0.983 88 L CA -0.578 54.242 54.840 -0.033 0.000 0.820 88 L CB 1.950 43.842 42.059 -0.278 0.000 1.361 88 L HN 1.922 nan 8.230 nan 0.000 0.410 89 A N 2.919 125.814 122.820 0.125 0.000 2.520 89 A HA 0.611 4.929 4.320 -0.002 0.000 0.298 89 A C -1.812 175.894 177.584 0.203 0.000 1.051 89 A CA -0.431 51.747 52.037 0.234 0.000 0.690 89 A CB 1.387 20.459 19.000 0.121 0.000 1.281 89 A HN 0.641 nan 8.150 nan 0.000 0.402 90 F N 2.226 122.255 119.950 0.132 0.000 2.394 90 F HA 0.734 5.260 4.527 -0.002 0.000 0.340 90 F C 0.163 175.906 175.800 -0.095 0.000 1.105 90 F CA 0.180 58.070 58.000 -0.184 0.000 1.124 90 F CB 1.135 40.113 39.000 -0.037 0.000 1.145 90 F HN 0.915 nan 8.300 nan 0.000 0.505 91 A N 5.649 127.917 122.820 -0.920 0.000 2.515 91 A HA 0.798 5.116 4.320 -0.002 0.000 0.296 91 A C -2.137 175.082 177.584 -0.608 0.000 1.094 91 A CA -0.760 50.956 52.037 -0.534 0.000 0.718 91 A CB 1.446 20.299 19.000 -0.245 0.000 1.307 91 A HN 0.703 nan 8.150 nan 0.000 0.408 92 L N 1.182 122.232 121.223 -0.288 0.000 2.319 92 L HA 0.692 5.030 4.340 -0.002 0.000 0.281 92 L C -0.240 176.567 176.870 -0.105 0.000 1.005 92 L CA -0.243 54.474 54.840 -0.204 0.000 0.828 92 L CB 1.432 43.428 42.059 -0.106 0.000 1.227 92 L HN 0.505 nan 8.230 nan 0.000 0.415 93 V N 4.448 124.281 119.914 -0.135 0.000 3.141 93 V HA 0.643 4.762 4.120 -0.002 0.000 0.312 93 V C -2.289 173.728 176.094 -0.129 0.000 1.157 93 V CA -2.185 60.037 62.300 -0.130 0.000 1.041 93 V CB 3.256 34.945 31.823 -0.222 0.000 1.071 93 V HN 0.493 nan 8.190 nan 0.000 0.441 94 P HA 0.148 nan 4.420 nan 0.000 0.272 94 P C 0.805 178.020 177.300 -0.142 0.000 1.223 94 P CA 0.087 63.148 63.100 -0.065 0.000 0.784 94 P CB 0.693 32.382 31.700 -0.018 0.000 0.923 95 V N 2.805 122.657 119.914 -0.103 0.000 2.231 95 V HA -0.231 3.888 4.120 -0.002 0.000 0.250 95 V C 2.089 178.077 176.094 -0.176 0.000 1.058 95 V CA 2.790 65.010 62.300 -0.135 0.000 1.022 95 V CB -1.562 30.213 31.823 -0.081 0.000 0.640 95 V HN 0.869 nan 8.190 nan 0.000 0.445 96 G N -0.967 107.752 108.800 -0.134 0.000 3.314 96 G HA2 0.056 4.015 3.960 -0.002 0.000 0.238 96 G HA3 0.056 4.015 3.960 -0.002 0.000 0.238 96 G C 0.574 175.395 174.900 -0.133 0.000 1.184 96 G CA 0.524 45.547 45.100 -0.128 0.000 0.806 96 G HN 0.405 nan 8.290 nan 0.000 0.536 97 S N 0.411 116.006 115.700 -0.174 0.000 2.593 97 S HA 0.076 4.545 4.470 -0.002 0.000 0.300 97 S C 0.325 174.850 174.600 -0.125 0.000 1.267 97 S CA 0.155 58.265 58.200 -0.150 0.000 1.065 97 S CB 0.428 63.505 63.200 -0.206 0.000 0.807 97 S HN 0.349 nan 8.310 nan 0.000 0.499 98 Q N 3.643 123.405 119.800 -0.063 0.000 2.248 98 Q HA 0.500 4.838 4.340 -0.002 0.000 0.263 98 Q C -2.350 173.635 176.000 -0.026 0.000 1.007 98 Q CA -2.303 53.481 55.803 -0.032 0.000 0.877 98 Q CB 0.753 29.477 28.738 -0.023 0.000 1.315 98 Q HN 0.470 nan 8.270 nan 0.000 0.454 99 P HA 0.018 nan 4.420 nan 0.000 0.268 99 P C -0.065 177.200 177.300 -0.057 0.000 1.208 99 P CA 0.171 63.255 63.100 -0.028 0.000 0.777 99 P CB 0.789 32.481 31.700 -0.013 0.000 0.875 100 K N 1.037 121.377 120.400 -0.100 0.000 2.367 100 K HA 0.349 4.668 4.320 -0.002 0.000 0.260 100 K C -0.086 176.457 176.600 -0.096 0.000 0.980 100 K CA -0.430 55.780 56.287 -0.128 0.000 1.412 100 K CB -0.467 31.882 32.500 -0.252 0.000 2.934 100 K HN 0.302 nan 8.250 nan 0.000 0.985 101 D N 1.608 121.929 120.400 -0.133 0.000 2.357 101 D HA 0.128 4.766 4.640 -0.002 0.000 0.242 101 D C 0.198 176.559 176.300 0.103 0.000 1.153 101 D CA 0.222 54.206 54.000 -0.026 0.000 0.918 101 D CB 0.658 41.386 40.800 -0.119 0.000 1.181 101 D HN 0.121 nan 8.370 nan 0.000 0.435 102 K N 0.206 120.682 120.400 0.126 0.000 2.440 102 K HA 0.506 4.824 4.320 -0.002 0.000 0.252 102 K C 1.207 177.906 176.600 0.164 0.000 1.044 102 K CA -0.590 55.765 56.287 0.114 0.000 0.962 102 K CB -0.066 32.480 32.500 0.077 0.000 1.269 102 K HN 0.495 nan 8.250 nan 0.000 0.505 103 G N 0.304 109.166 108.800 0.103 0.000 2.672 103 G HA2 -0.408 3.550 3.960 -0.002 0.000 0.324 103 G HA3 -0.408 3.550 3.960 -0.002 0.000 0.324 103 G C 1.087 176.045 174.900 0.098 0.000 1.286 103 G CA 0.547 45.700 45.100 0.089 0.000 1.004 103 G HN 0.753 nan 8.290 nan 0.000 0.548 104 G N -1.009 107.837 108.800 0.076 0.000 2.499 104 G HA2 0.005 3.963 3.960 -0.002 0.000 0.221 104 G HA3 0.005 3.963 3.960 -0.002 0.000 0.221 104 G C 1.453 176.341 174.900 -0.020 0.000 1.109 104 G CA 1.557 46.698 45.100 0.069 0.000 0.749 104 G HN 0.466 nan 8.290 nan 0.000 0.568 105 F N -0.160 119.878 119.950 0.148 0.000 2.811 105 F HA 0.344 4.870 4.527 -0.002 0.000 0.301 105 F C 1.546 177.363 175.800 0.028 0.000 1.151 105 F CA -0.268 57.767 58.000 0.058 0.000 1.412 105 F CB 0.032 39.039 39.000 0.011 0.000 1.113 105 F HN -0.067 nan 8.300 nan 0.000 0.579 106 L N -0.044 121.271 121.223 0.153 0.000 4.312 106 L HA -0.370 3.969 4.340 -0.002 0.000 0.427 106 L C 1.586 178.457 176.870 0.003 0.000 1.149 106 L CA 0.538 55.419 54.840 0.070 0.000 0.978 106 L CB -2.188 39.915 42.059 0.073 0.000 1.963 106 L HN 0.473 nan 8.230 nan 0.000 0.970 107 G N -1.122 107.687 108.800 0.014 0.000 2.212 107 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.266 107 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.266 107 G C 0.659 175.450 174.900 -0.182 0.000 0.978 107 G CA 0.608 45.672 45.100 -0.060 0.000 0.632 107 G HN 0.387 nan 8.290 nan 0.000 0.537 108 L N -1.482 119.552 121.223 -0.314 0.000 2.408 108 L HA 0.472 4.810 4.340 -0.002 0.000 0.215 108 L C 0.982 177.082 176.870 -1.284 0.000 1.081 108 L CA 0.330 54.701 54.840 -0.781 0.000 0.840 108 L CB 0.015 41.460 42.059 -1.023 0.000 1.002 108 L HN 0.181 nan 8.230 nan 0.000 0.468 109 F N -1.730 117.992 119.950 -0.380 0.000 2.654 109 F HA 0.341 4.867 4.527 -0.002 0.000 0.334 109 F C 0.725 176.010 175.800 -0.859 0.000 1.078 109 F CA -0.857 56.671 58.000 -0.787 0.000 0.986 109 F CB 0.805 39.472 39.000 -0.556 0.000 1.362 109 F HN -0.356 nan 8.300 nan 0.000 0.498 110 D N -0.858 119.154 120.400 -0.646 0.000 2.531 110 D HA 0.197 4.836 4.640 -0.002 0.000 0.263 110 D C 1.657 177.536 176.300 -0.701 0.000 1.057 110 D CA 1.367 55.010 54.000 -0.596 0.000 0.909 110 D CB 0.847 41.697 40.800 0.085 0.000 1.236 110 D HN 0.778 nan 8.370 nan 0.000 0.494 111 G N 0.779 109.455 108.800 -0.207 0.000 2.179 111 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.260 111 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.260 111 G C 0.589 175.539 174.900 0.084 0.000 0.977 111 G CA 0.979 46.126 45.100 0.079 0.000 0.641 111 G HN 0.560 nan 8.290 nan 0.000 0.533 112 S N -0.897 114.856 115.700 0.089 0.000 2.690 112 S HA 0.641 5.110 4.470 -0.002 0.000 0.285 112 S C 0.666 175.278 174.600 0.020 0.000 1.135 112 S CA -0.248 57.980 58.200 0.048 0.000 1.020 112 S CB 1.207 64.423 63.200 0.027 0.000 1.159 112 S HN 0.085 nan 8.310 nan 0.000 0.534 113 N N 0.624 119.284 118.700 -0.066 0.000 2.328 113 N HA 0.242 4.981 4.740 -0.002 0.000 0.247 113 N C -0.705 174.632 175.510 -0.289 0.000 1.165 113 N CA -0.038 52.929 53.050 -0.138 0.000 0.873 113 N CB 0.489 38.926 38.487 -0.082 0.000 1.125 113 N HN 0.452 nan 8.380 nan 0.000 0.513 114 S N 0.786 116.218 115.700 -0.445 0.000 2.564 114 S HA 0.049 4.517 4.470 -0.002 0.000 0.278 114 S C 0.436 174.452 174.600 -0.974 0.000 1.333 114 S CA -0.486 57.365 58.200 -0.581 0.000 1.048 114 S CB 1.222 64.123 63.200 -0.498 0.000 0.900 114 S HN 0.331 nan 8.310 nan 0.000 0.505 115 N N 0.828 119.142 118.700 -0.643 0.000 2.430 115 N HA 0.149 4.888 4.740 -0.002 0.000 0.265 115 N C -0.380 174.727 175.510 -0.672 0.000 1.100 115 N CA -0.367 52.295 53.050 -0.647 0.000 0.961 115 N CB 0.201 38.343 38.487 -0.576 0.000 1.075 115 N HN 0.503 nan 8.380 nan 0.000 0.478 116 F N 1.687 121.548 119.950 -0.148 0.000 2.776 116 F HA 0.174 4.699 4.527 -0.002 0.000 0.300 116 F C 0.560 176.380 175.800 0.033 0.000 1.116 116 F CA -0.245 57.740 58.000 -0.025 0.000 1.375 116 F CB -0.539 38.521 39.000 0.100 0.000 1.109 116 F HN 0.632 nan 8.300 nan 0.000 0.585 117 H N -0.134 119.060 119.070 0.206 0.000 2.626 117 H HA -0.162 4.393 4.556 -0.002 0.000 0.317 117 H C -0.415 175.002 175.328 0.150 0.000 1.140 117 H CA 0.631 56.766 56.048 0.145 0.000 1.134 117 H CB -1.959 27.862 29.762 0.098 0.000 1.486 117 H HN 0.109 nan 8.280 nan 0.000 0.417 118 T N 0.103 114.828 114.554 0.284 0.000 2.893 118 T HA 0.666 5.015 4.350 -0.002 0.000 0.291 118 T C -0.152 174.692 174.700 0.240 0.000 1.028 118 T CA -0.709 61.512 62.100 0.202 0.000 0.995 118 T CB 2.662 71.591 68.868 0.101 0.000 1.051 118 T HN 0.061 nan 8.240 nan 0.000 0.470 119 V N 1.415 121.429 119.914 0.167 0.000 2.760 119 V HA 0.938 5.057 4.120 -0.002 0.000 0.309 119 V C -0.559 175.633 176.094 0.165 0.000 1.077 119 V CA -0.660 61.752 62.300 0.186 0.000 0.910 119 V CB 1.727 33.641 31.823 0.152 0.000 1.008 119 V HN 1.188 nan 8.190 nan 0.000 0.424 120 A N 3.430 126.376 122.820 0.211 0.000 2.609 120 A HA 0.918 5.236 4.320 -0.002 0.000 0.291 120 A C -1.755 175.963 177.584 0.224 0.000 1.096 120 A CA -0.574 51.582 52.037 0.198 0.000 0.684 120 A CB 2.170 21.265 19.000 0.157 0.000 1.282 120 A HN 0.729 nan 8.150 nan 0.000 0.412 121 V N 2.084 122.155 119.914 0.263 0.000 2.407 121 V HA 0.442 4.561 4.120 -0.002 0.000 0.291 121 V C -0.147 175.972 176.094 0.042 0.000 1.018 121 V CA -0.361 62.028 62.300 0.149 0.000 0.842 121 V CB 1.247 33.210 31.823 0.235 0.000 0.996 121 V HN 1.018 nan 8.190 nan 0.000 0.426 122 E N 4.027 124.147 120.200 -0.133 0.000 2.227 122 E HA 0.691 5.039 4.350 -0.002 0.000 0.268 122 E C -1.585 174.660 176.600 -0.592 0.000 0.990 122 E CA -0.748 55.565 56.400 -0.146 0.000 0.856 122 E CB 1.805 31.500 29.700 -0.008 0.000 1.159 122 E HN 0.398 nan 8.360 nan 0.000 0.401 123 F N 1.059 120.950 119.950 -0.098 0.000 2.564 123 F HA 0.212 4.737 4.527 -0.002 0.000 0.368 123 F C -0.417 175.381 175.800 -0.003 0.000 1.127 123 F CA -0.945 56.917 58.000 -0.230 0.000 1.170 123 F CB 1.239 39.963 39.000 -0.460 0.000 1.397 123 F HN 0.407 nan 8.300 nan 0.000 0.493 124 D N 1.692 122.093 120.400 0.001 0.000 2.325 124 D HA 0.129 4.768 4.640 -0.002 0.000 0.251 124 D C 1.023 177.338 176.300 0.024 0.000 1.196 124 D CA 0.232 54.180 54.000 -0.088 0.000 0.866 124 D CB 1.423 41.897 40.800 -0.544 0.000 1.101 124 D HN 0.561 nan 8.370 nan 0.000 0.476 125 T N 1.068 115.629 114.554 0.013 0.000 3.069 125 T HA 0.251 4.600 4.350 -0.002 0.000 0.252 125 T C 0.436 175.058 174.700 -0.129 0.000 1.053 125 T CA -0.447 61.560 62.100 -0.155 0.000 0.964 125 T CB 0.274 68.950 68.868 -0.320 0.000 1.005 125 T HN 0.183 nan 8.240 nan 0.000 0.532 126 L N 1.148 122.359 121.223 -0.020 0.000 2.464 126 L HA 0.554 4.893 4.340 -0.002 0.000 0.266 126 L C -1.425 175.508 176.870 0.104 0.000 0.965 126 L CA -1.464 53.388 54.840 0.020 0.000 0.833 126 L CB 1.885 43.936 42.059 -0.014 0.000 1.296 126 L HN 0.243 nan 8.230 nan 0.000 0.405 127 Y N 4.004 124.293 120.300 -0.020 0.000 2.465 127 Y HA 0.365 4.914 4.550 -0.002 0.000 0.331 127 Y C -0.495 175.314 175.900 -0.152 0.000 1.102 127 Y CA -0.120 57.955 58.100 -0.040 0.000 1.358 127 Y CB 0.428 38.857 38.460 -0.052 0.000 1.213 127 Y HN 0.710 nan 8.280 nan 0.000 0.525 128 N N 6.113 124.343 118.700 -0.785 0.000 2.564 128 N HA 0.182 4.921 4.740 -0.002 0.000 0.248 128 N C 0.521 175.170 175.510 -1.434 0.000 0.986 128 N CA -0.673 51.741 53.050 -1.061 0.000 0.921 128 N CB 1.508 39.236 38.487 -1.265 0.000 1.136 128 N HN 0.549 nan 8.380 nan 0.000 0.509 129 K N 1.367 120.963 120.400 -1.340 0.000 2.108 129 K HA -0.290 4.028 4.320 -0.002 0.000 0.219 129 K C 0.370 176.592 176.600 -0.630 0.000 1.054 129 K CA 2.085 57.805 56.287 -0.945 0.000 0.945 129 K CB -0.090 32.143 32.500 -0.446 0.000 0.728 129 K HN 0.571 nan 8.250 nan 0.000 0.462 130 D N -2.315 117.679 120.400 -0.677 0.000 2.265 130 D HA -0.147 4.492 4.640 -0.002 0.000 0.208 130 D C 1.215 177.398 176.300 -0.196 0.000 0.977 130 D CA 1.563 55.317 54.000 -0.410 0.000 0.871 130 D CB -0.017 40.579 40.800 -0.340 0.000 0.925 130 D HN 0.691 nan 8.370 nan 0.000 0.485 131 W N -1.827 119.377 121.300 -0.159 0.000 1.607 131 W HA 0.364 5.023 4.660 -0.002 0.000 0.182 131 W C -0.820 175.638 176.519 -0.102 0.000 0.797 131 W CA -0.490 56.790 57.345 -0.108 0.000 0.869 131 W CB 0.003 29.400 29.460 -0.105 0.000 0.804 131 W HN -0.392 nan 8.180 nan 0.000 0.549 132 D N 3.838 124.098 120.400 -0.233 0.000 2.283 132 D HA 0.325 4.964 4.640 -0.002 0.000 0.248 132 D C -1.884 174.460 176.300 0.074 0.000 1.072 132 D CA -1.567 52.426 54.000 -0.012 0.000 0.929 132 D CB 1.289 42.078 40.800 -0.019 0.000 1.182 132 D HN -0.209 nan 8.370 nan 0.000 0.433 133 P HA 0.111 nan 4.420 nan 0.000 0.276 133 P C 0.509 177.867 177.300 0.098 0.000 1.261 133 P CA -0.299 62.787 63.100 -0.023 0.000 0.800 133 P CB 0.605 32.187 31.700 -0.197 0.000 1.066 134 T N -1.115 113.387 114.554 -0.087 0.000 2.867 134 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 134 T C 0.641 175.222 174.700 -0.197 0.000 1.057 134 T CA 1.397 63.259 62.100 -0.397 0.000 1.136 134 T CB -0.158 68.494 68.868 -0.359 0.000 0.874 134 T HN 0.468 nan 8.240 nan 0.000 0.466 135 E N 0.671 120.862 120.200 -0.015 0.000 2.227 135 E HA 0.378 4.727 4.350 -0.002 0.000 0.268 135 E C -0.337 176.428 176.600 0.274 0.000 0.990 135 E CA -0.791 55.652 56.400 0.071 0.000 0.856 135 E CB 1.169 30.901 29.700 0.053 0.000 1.159 135 E HN 0.155 nan 8.360 nan 0.000 0.401 136 R N 2.405 123.010 120.500 0.176 0.000 2.538 136 R HA 0.023 4.362 4.340 -0.002 0.000 0.282 136 R C 0.081 176.582 176.300 0.335 0.000 1.009 136 R CA 0.536 56.737 56.100 0.169 0.000 1.063 136 R CB -0.039 30.181 30.300 -0.133 0.000 0.945 136 R HN 0.560 nan 8.270 nan 0.000 0.414 137 H N 1.008 120.277 119.070 0.332 0.000 2.949 137 H HA 0.458 5.012 4.556 -0.002 0.000 0.356 137 H C -0.508 174.966 175.328 0.243 0.000 1.212 137 H CA -1.116 55.113 56.048 0.301 0.000 1.136 137 H CB 1.141 31.005 29.762 0.170 0.000 1.869 137 H HN 0.325 nan 8.280 nan 0.000 0.556 138 I N 0.544 121.176 120.570 0.104 0.000 2.412 138 I HA 0.564 4.733 4.170 -0.002 0.000 0.296 138 I C 0.362 176.443 176.117 -0.060 0.000 0.987 138 I CA -0.459 60.685 61.300 -0.261 0.000 1.180 138 I CB 1.958 39.789 38.000 -0.281 0.000 1.340 138 I HN 0.802 nan 8.210 nan 0.000 0.455 139 G N 5.931 114.654 108.800 -0.127 0.000 2.696 139 G HA2 0.662 4.620 3.960 -0.002 0.000 0.295 139 G HA3 0.662 4.620 3.960 -0.002 0.000 0.295 139 G C -1.201 173.699 174.900 -0.001 0.000 1.398 139 G CA -0.528 44.591 45.100 0.032 0.000 0.920 139 G HN 0.448 nan 8.290 nan 0.000 0.492 140 I N 1.973 122.566 120.570 0.039 0.000 2.307 140 I HA 0.228 4.397 4.170 -0.002 0.000 0.289 140 I C -0.892 175.260 176.117 0.058 0.000 1.021 140 I CA -0.688 60.649 61.300 0.062 0.000 1.224 140 I CB 1.399 39.443 38.000 0.073 0.000 1.376 140 I HN 0.204 nan 8.210 nan 0.000 0.470 141 D N 6.591 127.037 120.400 0.077 0.000 2.233 141 D HA 0.360 4.998 4.640 -0.002 0.000 0.240 141 D C -0.423 175.923 176.300 0.076 0.000 1.074 141 D CA -0.173 53.846 54.000 0.033 0.000 0.838 141 D CB 2.517 43.353 40.800 0.061 0.000 1.124 141 D HN 0.059 nan 8.370 nan 0.000 0.475 142 V N 4.030 123.950 119.914 0.010 0.000 2.340 142 V HA 0.219 4.337 4.120 -0.002 0.000 0.277 142 V C 0.512 176.623 176.094 0.028 0.000 1.017 142 V CA -0.710 61.627 62.300 0.061 0.000 0.820 142 V CB 0.628 32.481 31.823 0.050 0.000 1.028 142 V HN 0.568 nan 8.190 nan 0.000 0.436 143 N N 1.613 120.395 118.700 0.137 0.000 2.936 143 N HA -0.176 4.563 4.740 -0.002 0.000 0.236 143 N C 0.083 175.566 175.510 -0.044 0.000 0.930 143 N CA 1.688 54.867 53.050 0.214 0.000 0.966 143 N CB -0.501 38.059 38.487 0.123 0.000 1.090 143 N HN 0.800 nan 8.380 nan 0.000 0.592 144 S N -0.748 114.595 115.700 -0.595 0.000 2.537 144 S HA 0.504 4.973 4.470 -0.002 0.000 0.270 144 S C 0.391 174.271 174.600 -1.201 0.000 1.142 144 S CA -0.627 57.082 58.200 -0.819 0.000 0.870 144 S CB 1.182 64.180 63.200 -0.336 0.000 1.112 144 S HN 0.079 nan 8.310 nan 0.000 0.466 145 I N 3.005 122.883 120.570 -1.154 0.000 3.334 145 I HA 0.238 4.407 4.170 -0.002 0.000 0.282 145 I C 1.030 176.705 176.117 -0.737 0.000 1.313 145 I CA 0.758 61.540 61.300 -0.863 0.000 1.396 145 I CB -0.385 37.086 38.000 -0.881 0.000 1.054 145 I HN 0.571 nan 8.210 nan 0.000 0.495 146 R N 0.855 121.020 120.500 -0.560 0.000 2.287 146 R HA 0.282 4.621 4.340 -0.002 0.000 0.327 146 R C -0.078 176.137 176.300 -0.142 0.000 1.109 146 R CA -0.194 55.754 56.100 -0.252 0.000 1.013 146 R CB 0.215 30.426 30.300 -0.147 0.000 1.126 146 R HN 0.280 nan 8.270 nan 0.000 0.503 147 S N 4.753 120.419 115.700 -0.057 0.000 2.563 147 S HA -0.055 4.414 4.470 -0.002 0.000 0.294 147 S C 1.474 176.071 174.600 -0.005 0.000 1.279 147 S CA -0.553 57.639 58.200 -0.012 0.000 1.069 147 S CB 0.741 63.979 63.200 0.063 0.000 0.828 147 S HN 0.552 nan 8.310 nan 0.000 0.497 148 I N 1.497 122.065 120.570 -0.004 0.000 2.756 148 I HA 0.074 4.243 4.170 -0.002 0.000 0.262 148 I C 0.987 177.117 176.117 0.021 0.000 1.225 148 I CA 1.438 62.742 61.300 0.006 0.000 1.472 148 I CB -0.930 37.078 38.000 0.014 0.000 1.094 148 I HN 0.773 nan 8.210 nan 0.000 0.454 149 K N -0.707 119.712 120.400 0.030 0.000 2.675 149 K HA 0.272 4.591 4.320 -0.002 0.000 0.280 149 K C -0.776 175.856 176.600 0.053 0.000 0.993 149 K CA -0.305 56.004 56.287 0.038 0.000 0.863 149 K CB 1.226 33.750 32.500 0.040 0.000 1.438 149 K HN 0.010 nan 8.250 nan 0.000 0.389 150 T N -1.742 112.848 114.554 0.060 0.000 2.681 150 T HA 0.661 5.010 4.350 -0.002 0.000 0.296 150 T C -1.183 173.582 174.700 0.108 0.000 1.157 150 T CA -0.586 61.570 62.100 0.093 0.000 1.025 150 T CB 1.914 70.838 68.868 0.094 0.000 1.441 150 T HN 0.502 nan 8.240 nan 0.000 0.504 151 T N -0.035 114.613 114.554 0.157 0.000 3.012 151 T HA 0.472 4.821 4.350 -0.002 0.000 0.330 151 T C -1.220 173.627 174.700 0.245 0.000 1.321 151 T CA -0.745 61.463 62.100 0.181 0.000 1.067 151 T CB 1.748 70.726 68.868 0.184 0.000 1.235 151 T HN 0.939 nan 8.240 nan 0.000 0.479 152 R N 2.373 123.019 120.500 0.243 0.000 2.570 152 R HA 0.258 4.597 4.340 -0.002 0.000 0.277 152 R C -1.308 175.168 176.300 0.293 0.000 1.039 152 R CA -0.176 56.077 56.100 0.256 0.000 1.065 152 R CB 0.370 30.798 30.300 0.214 0.000 0.964 152 R HN 0.595 nan 8.270 nan 0.000 0.428 153 W N 6.142 127.407 121.300 -0.058 0.000 2.554 153 W HA 0.286 4.945 4.660 -0.002 0.000 0.324 153 W C -1.520 174.846 176.519 -0.255 0.000 1.018 153 W CA -1.383 55.693 57.345 -0.450 0.000 1.243 153 W CB 1.274 30.585 29.460 -0.249 0.000 1.345 153 W HN 0.564 nan 8.180 nan 0.000 0.441 154 D N 6.787 126.942 120.400 -0.408 0.000 2.483 154 D HA 0.017 4.656 4.640 -0.002 0.000 0.220 154 D C -0.158 175.895 176.300 -0.412 0.000 1.173 154 D CA -0.131 53.748 54.000 -0.202 0.000 0.964 154 D CB -0.223 40.688 40.800 0.184 0.000 1.046 154 D HN 0.294 nan 8.370 nan 0.000 0.517 155 F N 2.515 121.859 119.950 -1.010 0.000 2.593 155 F HA -0.028 4.498 4.527 -0.002 0.000 0.393 155 F C -0.424 175.145 175.800 -0.384 0.000 1.037 155 F CA -0.040 57.425 58.000 -0.893 0.000 1.195 155 F CB 0.422 38.852 39.000 -0.949 0.000 1.034 155 F HN -0.045 nan 8.300 nan 0.000 0.552 156 V N 7.810 127.141 119.914 -0.972 0.000 2.370 156 V HA 0.153 4.272 4.120 -0.002 0.000 0.283 156 V C 0.127 175.542 176.094 -1.131 0.000 1.023 156 V CA -1.098 60.611 62.300 -0.984 0.000 0.857 156 V CB 1.354 32.536 31.823 -1.068 0.000 0.985 156 V HN 0.822 nan 8.190 nan 0.000 0.443 157 N N 3.536 121.672 118.700 -0.939 0.000 2.497 157 N HA 0.281 5.020 4.740 -0.002 0.000 0.268 157 N C 1.177 176.554 175.510 -0.222 0.000 1.171 157 N CA 0.833 53.541 53.050 -0.569 0.000 0.948 157 N CB 0.767 39.145 38.487 -0.181 0.000 1.069 157 N HN 1.036 nan 8.380 nan 0.000 0.460 158 G N 1.624 110.388 108.800 -0.059 0.000 2.189 158 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.267 158 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.267 158 G C -0.237 174.674 174.900 0.018 0.000 0.975 158 G CA 0.171 45.279 45.100 0.013 0.000 0.644 158 G HN 0.611 nan 8.290 nan 0.000 0.537 159 E N 0.516 120.723 120.200 0.011 0.000 2.242 159 E HA 0.414 4.763 4.350 -0.002 0.000 0.275 159 E C 0.125 176.820 176.600 0.159 0.000 1.002 159 E CA -0.972 55.473 56.400 0.074 0.000 0.841 159 E CB 0.577 30.301 29.700 0.039 0.000 1.109 159 E HN 0.210 nan 8.360 nan 0.000 0.394 160 N N 0.513 119.268 118.700 0.092 0.000 2.497 160 N HA 0.311 5.049 4.740 -0.002 0.000 0.271 160 N C -0.786 174.629 175.510 -0.158 0.000 1.142 160 N CA -0.077 52.955 53.050 -0.029 0.000 0.965 160 N CB 1.054 39.526 38.487 -0.025 0.000 1.077 160 N HN 0.415 nan 8.380 nan 0.000 0.462 161 A N 2.020 124.516 122.820 -0.540 0.000 2.317 161 A HA 0.430 4.749 4.320 -0.002 0.000 0.327 161 A C -0.254 176.887 177.584 -0.738 0.000 1.178 161 A CA -0.654 50.844 52.037 -0.899 0.000 0.817 161 A CB 0.669 18.740 19.000 -1.547 0.000 1.189 161 A HN 0.637 nan 8.150 nan 0.000 0.489 162 E N 1.699 121.592 120.200 -0.512 0.000 2.073 162 E HA 0.424 4.773 4.350 -0.002 0.000 0.269 162 E C -0.947 175.429 176.600 -0.373 0.000 0.917 162 E CA -0.388 55.794 56.400 -0.363 0.000 0.757 162 E CB 1.637 31.218 29.700 -0.200 0.000 1.111 162 E HN 0.444 nan 8.360 nan 0.000 0.410 163 V N 3.741 123.343 119.914 -0.519 0.000 2.644 163 V HA 0.366 4.485 4.120 -0.002 0.000 0.295 163 V C -0.397 175.458 176.094 -0.398 0.000 1.053 163 V CA -0.691 61.292 62.300 -0.528 0.000 0.987 163 V CB 1.408 32.636 31.823 -0.991 0.000 1.006 163 V HN 0.456 nan 8.190 nan 0.000 0.472 164 L N 5.872 126.973 121.223 -0.204 0.000 2.541 164 L HA 0.631 4.970 4.340 -0.002 0.000 0.266 164 L C -1.045 175.807 176.870 -0.030 0.000 0.966 164 L CA 0.209 54.988 54.840 -0.102 0.000 0.871 164 L CB 1.304 43.323 42.059 -0.065 0.000 1.232 164 L HN 0.542 nan 8.230 nan 0.000 0.408 165 I N 3.934 124.511 120.570 0.011 0.000 2.474 165 I HA 0.712 4.881 4.170 -0.002 0.000 0.294 165 I C -0.258 175.895 176.117 0.060 0.000 1.005 165 I CA -0.456 60.886 61.300 0.070 0.000 1.113 165 I CB 2.343 40.419 38.000 0.126 0.000 1.289 165 I HN 0.745 nan 8.210 nan 0.000 0.436 166 T N 2.032 116.589 114.554 0.005 0.000 2.916 166 T HA 0.527 4.876 4.350 -0.002 0.000 0.305 166 T C -1.407 173.171 174.700 -0.204 0.000 1.119 166 T CA -0.762 61.273 62.100 -0.108 0.000 1.008 166 T CB 1.927 70.737 68.868 -0.096 0.000 1.129 166 T HN 0.440 nan 8.240 nan 0.000 0.480 167 Y N 1.689 121.608 120.300 -0.634 0.000 2.391 167 Y HA 0.593 5.142 4.550 -0.002 0.000 0.341 167 Y C -1.399 174.268 175.900 -0.390 0.000 0.965 167 Y CA -0.978 56.758 58.100 -0.606 0.000 1.067 167 Y CB 1.971 39.759 38.460 -1.120 0.000 1.199 167 Y HN 0.856 nan 8.280 nan 0.000 0.450 168 D N 3.236 123.131 120.400 -0.841 0.000 2.440 168 D HA 0.245 4.883 4.640 -0.002 0.000 0.239 168 D C 0.235 176.137 176.300 -0.664 0.000 1.084 168 D CA -0.074 53.599 54.000 -0.544 0.000 0.843 168 D CB 1.965 42.558 40.800 -0.345 0.000 1.097 168 D HN 0.682 nan 8.370 nan 0.000 0.531 169 S N 1.896 117.393 115.700 -0.337 0.000 2.374 169 S HA -0.228 4.240 4.470 -0.002 0.000 0.227 169 S C 1.997 176.522 174.600 -0.124 0.000 1.037 169 S CA 1.860 59.989 58.200 -0.119 0.000 1.024 169 S CB -0.164 63.056 63.200 0.035 0.000 0.861 169 S HN 0.725 nan 8.310 nan 0.000 0.456 170 S N 1.835 117.460 115.700 -0.125 0.000 2.348 170 S HA -0.145 4.324 4.470 -0.002 0.000 0.221 170 S C 2.031 176.564 174.600 -0.110 0.000 1.033 170 S CA 1.671 59.816 58.200 -0.091 0.000 1.010 170 S CB -1.258 61.897 63.200 -0.076 0.000 0.891 170 S HN 0.705 nan 8.310 nan 0.000 0.442 171 T N -1.212 113.246 114.554 -0.161 0.000 3.081 171 T HA 0.223 4.572 4.350 -0.002 0.000 0.250 171 T C 0.664 175.255 174.700 -0.181 0.000 1.100 171 T CA 0.321 62.333 62.100 -0.148 0.000 1.038 171 T CB -0.734 68.048 68.868 -0.144 0.000 0.962 171 T HN 0.484 nan 8.240 nan 0.000 0.516 172 N N 0.802 119.328 118.700 -0.290 0.000 2.708 172 N HA -0.127 4.611 4.740 -0.002 0.000 0.251 172 N C -0.508 174.838 175.510 -0.274 0.000 1.123 172 N CA 0.333 53.211 53.050 -0.286 0.000 0.739 172 N CB -1.360 37.108 38.487 -0.033 0.000 1.113 172 N HN 0.503 nan 8.380 nan 0.000 0.561 173 L N 1.660 122.664 121.223 -0.364 0.000 2.313 173 L HA 0.249 4.588 4.340 -0.002 0.000 0.282 173 L C -0.028 176.738 176.870 -0.175 0.000 1.092 173 L CA -0.304 54.416 54.840 -0.199 0.000 0.831 173 L CB 0.770 42.731 42.059 -0.164 0.000 1.159 173 L HN 0.027 nan 8.230 nan 0.000 0.442 174 L N 6.538 127.783 121.223 0.036 0.000 2.282 174 L HA 0.505 4.843 4.340 -0.002 0.000 0.288 174 L C -0.707 176.197 176.870 0.056 0.000 1.033 174 L CA -0.255 54.663 54.840 0.131 0.000 0.807 174 L CB 1.666 43.872 42.059 0.246 0.000 1.209 174 L HN 0.236 nan 8.230 nan 0.000 0.423 175 V N 5.139 125.073 119.914 0.033 0.000 2.447 175 V HA 0.802 4.920 4.120 -0.002 0.000 0.292 175 V C -0.087 176.032 176.094 0.042 0.000 1.021 175 V CA -0.527 61.788 62.300 0.025 0.000 0.850 175 V CB 1.227 33.045 31.823 -0.009 0.000 1.005 175 V HN 0.983 nan 8.190 nan 0.000 0.426 176 A N 3.906 126.760 122.820 0.056 0.000 2.330 176 A HA 0.969 5.288 4.320 -0.002 0.000 0.327 176 A C 0.063 177.684 177.584 0.062 0.000 1.155 176 A CA -0.292 51.785 52.037 0.068 0.000 0.803 176 A CB 1.512 20.556 19.000 0.073 0.000 1.208 176 A HN 1.121 nan 8.150 nan 0.000 0.477 177 S N 1.482 117.217 115.700 0.059 0.000 2.599 177 S HA 0.852 5.321 4.470 -0.002 0.000 0.287 177 S C -0.939 173.697 174.600 0.059 0.000 1.105 177 S CA -0.667 57.572 58.200 0.065 0.000 0.899 177 S CB 1.467 64.683 63.200 0.028 0.000 1.100 177 S HN 1.516 nan 8.310 nan 0.000 0.482 178 L N 1.598 122.881 121.223 0.100 0.000 2.472 178 L HA 0.886 5.225 4.340 -0.002 0.000 0.260 178 L C -1.667 175.250 176.870 0.078 0.000 0.963 178 L CA -0.774 54.084 54.840 0.031 0.000 0.829 178 L CB 1.959 44.038 42.059 0.035 0.000 1.348 178 L HN 1.043 nan 8.230 nan 0.000 0.408 179 V N 0.820 120.684 119.914 -0.084 0.000 2.932 179 V HA 0.548 4.667 4.120 -0.002 0.000 0.307 179 V C -1.968 174.062 176.094 -0.106 0.000 1.147 179 V CA -0.491 61.795 62.300 -0.023 0.000 0.951 179 V CB 1.960 33.766 31.823 -0.029 0.000 1.031 179 V HN 0.688 nan 8.190 nan 0.000 0.426 180 Y N 4.714 125.065 120.300 0.086 0.000 2.595 180 Y HA 0.499 5.047 4.550 -0.002 0.000 0.336 180 Y C -1.821 174.084 175.900 0.009 0.000 0.996 180 Y CA -1.935 56.193 58.100 0.046 0.000 1.260 180 Y CB 1.820 40.336 38.460 0.094 0.000 1.108 180 Y HN 0.519 nan 8.280 nan 0.000 0.509 181 P HA -0.233 nan 4.420 nan 0.000 0.217 181 P C 1.521 178.858 177.300 0.062 0.000 1.148 181 P CA 2.159 65.290 63.100 0.053 0.000 0.828 181 P CB 0.300 32.012 31.700 0.021 0.000 0.783 182 S N -1.239 114.511 115.700 0.083 0.000 2.383 182 S HA -0.152 4.316 4.470 -0.002 0.000 0.227 182 S C 1.808 176.429 174.600 0.035 0.000 1.026 182 S CA 0.868 59.098 58.200 0.049 0.000 0.981 182 S CB -0.981 62.242 63.200 0.039 0.000 0.818 182 S HN 0.113 nan 8.310 nan 0.000 0.472 183 Q N 0.969 120.806 119.800 0.062 0.000 2.376 183 Q HA 0.237 4.576 4.340 -0.002 0.000 0.206 183 Q C 0.120 176.146 176.000 0.044 0.000 0.921 183 Q CA 0.419 56.240 55.803 0.030 0.000 0.911 183 Q CB -0.279 28.461 28.738 0.003 0.000 1.032 183 Q HN 0.770 nan 8.270 nan 0.000 0.510 184 K N 0.718 121.159 120.400 0.068 0.000 3.291 184 K HA -0.131 4.188 4.320 -0.002 0.000 0.290 184 K C -0.027 176.583 176.600 0.017 0.000 1.235 184 K CA 0.891 57.199 56.287 0.035 0.000 0.848 184 K CB -2.550 29.956 32.500 0.010 0.000 1.295 184 K HN 0.488 nan 8.250 nan 0.000 0.497 185 T N -1.489 113.105 114.554 0.068 0.000 2.927 185 T HA 0.686 5.035 4.350 -0.002 0.000 0.281 185 T C 0.117 174.734 174.700 -0.137 0.000 0.998 185 T CA -0.058 62.021 62.100 -0.035 0.000 1.019 185 T CB 2.015 70.944 68.868 0.102 0.000 1.061 185 T HN 0.277 nan 8.240 nan 0.000 0.518 186 S N 0.196 115.570 115.700 -0.543 0.000 2.547 186 S HA 0.775 5.243 4.470 -0.002 0.000 0.270 186 S C -1.678 172.398 174.600 -0.873 0.000 1.150 186 S CA -1.037 56.895 58.200 -0.446 0.000 0.850 186 S CB 0.958 64.043 63.200 -0.191 0.000 1.118 186 S HN 0.708 nan 8.310 nan 0.000 0.461 187 F N 0.589 120.599 119.950 0.101 0.000 2.619 187 F HA 0.769 5.295 4.527 -0.002 0.000 0.308 187 F C -0.484 175.355 175.800 0.064 0.000 1.097 187 F CA -0.886 57.182 58.000 0.113 0.000 0.953 187 F CB 1.699 40.809 39.000 0.182 0.000 1.287 187 F HN 0.776 nan 8.300 nan 0.000 0.446 188 I N 1.674 122.372 120.570 0.213 0.000 2.894 188 I HA 0.859 5.028 4.170 -0.002 0.000 0.302 188 I C -1.812 174.372 176.117 0.112 0.000 1.188 188 I CA -0.868 60.508 61.300 0.127 0.000 1.014 188 I CB 2.231 40.272 38.000 0.069 0.000 1.242 188 I HN 0.417 nan 8.210 nan 0.000 0.430 189 V N 3.787 123.748 119.914 0.078 0.000 3.012 189 V HA 0.743 4.862 4.120 -0.002 0.000 0.307 189 V C -1.047 175.077 176.094 0.049 0.000 1.166 189 V CA -0.531 61.808 62.300 0.066 0.000 0.974 189 V CB 1.992 33.848 31.823 0.056 0.000 1.040 189 V HN 0.842 nan 8.190 nan 0.000 0.428 190 S N 0.966 116.692 115.700 0.043 0.000 2.543 190 S HA 0.856 5.324 4.470 -0.002 0.000 0.273 190 S C -1.513 173.107 174.600 0.033 0.000 1.152 190 S CA -0.664 57.556 58.200 0.033 0.000 0.910 190 S CB 2.524 65.734 63.200 0.016 0.000 1.105 190 S HN 0.851 nan 8.310 nan 0.000 0.465 191 D N 0.593 121.016 120.400 0.038 0.000 2.639 191 D HA 0.610 5.249 4.640 -0.002 0.000 0.271 191 D C -1.029 175.298 176.300 0.044 0.000 1.254 191 D CA -0.119 53.903 54.000 0.038 0.000 0.810 191 D CB 2.197 43.024 40.800 0.046 0.000 1.351 191 D HN 0.768 nan 8.370 nan 0.000 0.427 192 T N -1.031 113.546 114.554 0.039 0.000 2.837 192 T HA 0.699 5.048 4.350 -0.002 0.000 0.285 192 T C -0.222 174.531 174.700 0.087 0.000 0.984 192 T CA -0.527 61.601 62.100 0.047 0.000 1.049 192 T CB 0.992 69.869 68.868 0.016 0.000 0.947 192 T HN 0.134 nan 8.240 nan 0.000 0.472 193 V N 2.367 122.378 119.914 0.162 0.000 2.789 193 V HA 0.473 4.592 4.120 -0.002 0.000 0.311 193 V C -0.859 175.345 176.094 0.183 0.000 1.073 193 V CA -0.942 61.452 62.300 0.155 0.000 0.921 193 V CB 2.096 34.021 31.823 0.171 0.000 1.009 193 V HN 1.031 nan 8.190 nan 0.000 0.426 194 D N 3.272 123.723 120.400 0.084 0.000 2.454 194 D HA 0.329 4.967 4.640 -0.002 0.000 0.225 194 D C 0.707 176.987 176.300 -0.034 0.000 1.081 194 D CA -0.421 53.605 54.000 0.044 0.000 0.864 194 D CB 1.392 42.184 40.800 -0.013 0.000 1.040 194 D HN 0.209 nan 8.370 nan 0.000 0.517 195 L N 3.740 124.930 121.223 -0.055 0.000 2.079 195 L HA -0.120 4.218 4.340 -0.002 0.000 0.210 195 L C 2.141 178.829 176.870 -0.303 0.000 1.081 195 L CA 1.513 56.269 54.840 -0.141 0.000 0.752 195 L CB -0.597 41.359 42.059 -0.172 0.000 0.896 195 L HN 0.487 nan 8.230 nan 0.000 0.433 196 K N -1.097 118.970 120.400 -0.555 0.000 2.152 196 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 196 K C 2.131 178.363 176.600 -0.613 0.000 1.048 196 K CA 1.470 57.066 56.287 -1.151 0.000 0.933 196 K CB -0.155 31.702 32.500 -1.072 0.000 0.721 196 K HN 0.258 nan 8.250 nan 0.000 0.447 197 S N 0.531 116.053 115.700 -0.296 0.000 2.387 197 S HA -0.091 4.378 4.470 -0.002 0.000 0.226 197 S C 1.969 176.556 174.600 -0.021 0.000 1.026 197 S CA 1.211 59.333 58.200 -0.129 0.000 0.972 197 S CB 0.128 63.282 63.200 -0.076 0.000 0.814 197 S HN 0.265 nan 8.310 nan 0.000 0.477 198 V N 0.291 120.210 119.914 0.008 0.000 3.085 198 V HA 0.401 4.519 4.120 -0.002 0.000 0.245 198 V C 0.204 176.438 176.094 0.233 0.000 1.114 198 V CA 0.259 62.629 62.300 0.117 0.000 1.108 198 V CB -0.003 31.875 31.823 0.093 0.000 0.798 198 V HN 0.258 nan 8.190 nan 0.000 0.471 199 L N 2.883 124.209 121.223 0.172 0.000 2.343 199 L HA 0.500 4.839 4.340 -0.002 0.000 0.275 199 L C -2.169 174.951 176.870 0.417 0.000 1.056 199 L CA -1.917 53.074 54.840 0.253 0.000 0.804 199 L CB 1.581 43.767 42.059 0.211 0.000 1.203 199 L HN 0.159 nan 8.230 nan 0.000 0.440 200 P HA 0.137 nan 4.420 nan 0.000 0.276 200 P C -0.193 177.179 177.300 0.120 0.000 1.252 200 P CA -0.444 62.769 63.100 0.188 0.000 0.802 200 P CB 0.958 32.655 31.700 -0.005 0.000 1.035 201 E N 0.017 120.032 120.200 -0.309 0.000 2.118 201 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 201 E C -0.171 176.086 176.600 -0.573 0.000 0.992 201 E CA 1.552 57.452 56.400 -0.833 0.000 0.804 201 E CB -0.099 29.071 29.700 -0.884 0.000 0.741 201 E HN 0.481 nan 8.360 nan 0.000 0.458 202 W N 0.249 121.446 121.300 -0.172 0.000 2.632 202 W HA 0.416 5.075 4.660 -0.002 0.000 0.328 202 W C -0.602 175.870 176.519 -0.079 0.000 1.044 202 W CA -0.799 56.485 57.345 -0.102 0.000 1.225 202 W CB 1.422 30.817 29.460 -0.108 0.000 1.396 202 W HN -0.277 nan 8.180 nan 0.000 0.499 203 V N -0.434 119.562 119.914 0.136 0.000 3.114 203 V HA 0.732 4.851 4.120 -0.002 0.000 0.308 203 V C -0.367 175.727 176.094 -0.000 0.000 1.168 203 V CA -1.175 61.142 62.300 0.028 0.000 1.015 203 V CB 1.540 33.350 31.823 -0.022 0.000 1.050 203 V HN 0.363 nan 8.190 nan 0.000 0.433 204 S N 0.692 116.326 115.700 -0.109 0.000 2.616 204 S HA 0.816 5.285 4.470 -0.002 0.000 0.277 204 S C -0.503 174.039 174.600 -0.097 0.000 1.234 204 S CA -0.501 57.621 58.200 -0.130 0.000 1.028 204 S CB 1.659 64.620 63.200 -0.398 0.000 0.988 204 S HN 0.830 nan 8.310 nan 0.000 0.522 205 V N 1.298 121.258 119.914 0.077 0.000 2.709 205 V HA 0.889 5.008 4.120 -0.002 0.000 0.308 205 V C 0.502 176.728 176.094 0.220 0.000 1.062 205 V CA 0.354 62.651 62.300 -0.006 0.000 0.901 205 V CB 1.591 33.272 31.823 -0.237 0.000 1.003 205 V HN 1.105 nan 8.190 nan 0.000 0.425 206 G N 3.809 112.406 108.800 -0.339 0.000 2.498 206 G HA2 0.401 4.360 3.960 -0.002 0.000 0.181 206 G HA3 0.401 4.360 3.960 -0.002 0.000 0.181 206 G C -1.833 172.155 174.900 -1.519 0.000 1.169 206 G CA -0.400 44.184 45.100 -0.861 0.000 0.992 206 G HN 0.429 nan 8.290 nan 0.000 0.490 207 F N 0.065 119.514 119.950 -0.836 0.000 2.603 207 F HA 0.867 5.393 4.527 -0.003 0.000 0.317 207 F C 0.415 175.866 175.800 -0.581 0.000 1.066 207 F CA -0.776 56.834 58.000 -0.651 0.000 0.941 207 F CB 2.585 41.201 39.000 -0.640 0.000 1.291 207 F HN 0.515 nan 8.300 nan 0.000 0.472 208 S N 0.606 116.201 115.700 -0.175 0.000 2.541 208 S HA 0.928 5.397 4.470 -0.002 0.000 0.271 208 S C -1.514 173.027 174.600 -0.098 0.000 1.133 208 S CA -0.285 57.817 58.200 -0.162 0.000 0.876 208 S CB 1.544 64.657 63.200 -0.145 0.000 1.105 208 S HN 1.112 nan 8.310 nan 0.000 0.470 209 A N 1.875 124.640 122.820 -0.091 0.000 2.608 209 A HA 0.883 5.202 4.320 -0.002 0.000 0.292 209 A C -0.625 176.932 177.584 -0.043 0.000 1.066 209 A CA -0.460 51.537 52.037 -0.066 0.000 0.676 209 A CB 1.306 20.248 19.000 -0.097 0.000 1.277 209 A HN 1.215 nan 8.150 nan 0.000 0.413 210 T N -1.412 113.131 114.554 -0.020 0.000 2.864 210 T HA 0.856 5.204 4.350 -0.002 0.000 0.299 210 T C -0.186 174.514 174.700 -0.001 0.000 1.166 210 T CA -0.048 62.050 62.100 -0.004 0.000 1.007 210 T CB 1.381 70.263 68.868 0.023 0.000 1.219 210 T HN 1.717 nan 8.240 nan 0.000 0.506 211 T N -1.440 113.115 114.554 0.003 0.000 2.942 211 T HA 0.759 5.108 4.350 -0.002 0.000 0.289 211 T C 0.814 175.519 174.700 0.009 0.000 1.044 211 T CA -0.555 61.547 62.100 0.002 0.000 1.023 211 T CB 1.082 69.951 68.868 0.001 0.000 1.123 211 T HN 1.122 nan 8.240 nan 0.000 0.512 212 G N 0.194 108.996 108.800 0.003 0.000 2.484 212 G HA2 0.360 4.319 3.960 -0.002 0.000 0.235 212 G HA3 0.360 4.319 3.960 -0.002 0.000 0.235 212 G C 0.892 175.798 174.900 0.011 0.000 1.282 212 G CA -0.448 44.655 45.100 0.005 0.000 0.857 212 G HN 1.065 nan 8.290 nan 0.000 0.571 213 I N -1.524 119.056 120.570 0.016 0.000 3.684 213 I HA 0.238 4.407 4.170 -0.002 0.000 0.304 213 I C -0.268 175.856 176.117 0.012 0.000 1.278 213 I CA -0.432 60.880 61.300 0.019 0.000 1.272 213 I CB -0.273 37.746 38.000 0.031 0.000 1.029 213 I HN 0.066 nan 8.210 nan 0.000 0.458 214 N N 1.754 120.457 118.700 0.006 0.000 2.249 214 N HA 0.259 4.998 4.740 -0.002 0.000 0.296 214 N C 0.032 175.544 175.510 0.003 0.000 1.051 214 N CA -0.679 52.373 53.050 0.004 0.000 0.815 214 N CB 2.052 40.539 38.487 0.000 0.000 1.487 214 N HN -0.020 nan 8.380 nan 0.000 0.475 215 K N 1.271 121.674 120.400 0.004 0.000 2.170 215 K HA -0.281 4.038 4.320 -0.002 0.000 0.217 215 K C 1.449 178.052 176.600 0.003 0.000 0.877 215 K CA 2.605 58.894 56.287 0.004 0.000 0.997 215 K CB -0.516 31.986 32.500 0.004 0.000 0.964 215 K HN 0.750 nan 8.250 nan 0.000 0.519 216 G N 0.140 108.941 108.800 0.002 0.000 3.124 216 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.212 216 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.212 216 G C -0.449 174.451 174.900 -0.000 0.000 1.181 216 G CA -0.068 45.033 45.100 0.002 0.000 0.803 216 G HN 0.384 nan 8.290 nan 0.000 0.529 217 N N 0.181 118.879 118.700 -0.003 0.000 2.706 217 N HA 0.463 5.202 4.740 -0.002 0.000 0.240 217 N C -0.962 174.544 175.510 -0.007 0.000 1.039 217 N CA -0.471 52.573 53.050 -0.010 0.000 0.888 217 N CB 2.236 40.715 38.487 -0.014 0.000 1.128 217 N HN 0.096 nan 8.380 nan 0.000 0.512 218 V N -0.851 119.061 119.914 -0.003 0.000 3.087 218 V HA 0.741 4.860 4.120 -0.002 0.000 0.306 218 V C -0.978 175.124 176.094 0.013 0.000 1.187 218 V CA -0.970 61.332 62.300 0.004 0.000 0.999 218 V CB 2.191 34.019 31.823 0.009 0.000 1.049 218 V HN 0.577 nan 8.190 nan 0.000 0.431 219 E N 0.836 121.048 120.200 0.020 0.000 2.430 219 E HA 0.642 4.991 4.350 -0.002 0.000 0.279 219 E C -1.034 175.594 176.600 0.047 0.000 1.003 219 E CA -0.669 55.761 56.400 0.050 0.000 0.801 219 E CB 2.125 31.854 29.700 0.048 0.000 1.313 219 E HN 0.980 nan 8.360 nan 0.000 0.459 220 T N -0.211 114.385 114.554 0.070 0.000 2.922 220 T HA 0.472 4.821 4.350 -0.002 0.000 0.285 220 T C -0.208 174.521 174.700 0.049 0.000 1.005 220 T CA -0.962 61.166 62.100 0.047 0.000 1.061 220 T CB 0.590 69.490 68.868 0.054 0.000 1.007 220 T HN 0.439 nan 8.240 nan 0.000 0.502 221 N N 2.616 121.315 118.700 -0.001 0.000 2.682 221 N HA 0.285 5.024 4.740 -0.002 0.000 0.252 221 N C -1.633 173.825 175.510 -0.087 0.000 1.081 221 N CA -0.489 52.535 53.050 -0.042 0.000 0.844 221 N CB 1.416 39.850 38.487 -0.087 0.000 1.167 221 N HN 0.625 nan 8.380 nan 0.000 0.523 222 D N 0.881 121.260 120.400 -0.034 0.000 2.362 222 D HA 0.358 4.997 4.640 -0.002 0.000 0.247 222 D C -0.099 176.157 176.300 -0.074 0.000 1.050 222 D CA -0.341 53.614 54.000 -0.074 0.000 0.839 222 D CB 2.950 43.745 40.800 -0.009 0.000 1.283 222 D HN -0.031 nan 8.370 nan 0.000 0.477 223 V N 2.660 122.436 119.914 -0.230 0.000 2.417 223 V HA 0.255 4.374 4.120 -0.002 0.000 0.291 223 V C 1.223 177.315 176.094 -0.003 0.000 1.024 223 V CA -0.568 61.602 62.300 -0.217 0.000 0.861 223 V CB 1.731 33.140 31.823 -0.691 0.000 0.985 223 V HN 0.470 nan 8.190 nan 0.000 0.436 224 L N 2.938 124.291 121.223 0.217 0.000 2.556 224 L HA 0.335 4.674 4.340 -0.002 0.000 0.226 224 L C 0.698 177.869 176.870 0.502 0.000 1.089 224 L CA 0.413 55.452 54.840 0.333 0.000 0.864 224 L CB 0.454 42.629 42.059 0.192 0.000 1.067 224 L HN 0.827 nan 8.230 nan 0.000 0.477 225 S N -1.918 114.120 115.700 0.563 0.000 2.565 225 S HA 0.502 4.970 4.470 -0.002 0.000 0.274 225 S C -2.142 172.847 174.600 0.648 0.000 1.144 225 S CA -0.764 57.701 58.200 0.442 0.000 0.849 225 S CB 2.175 65.524 63.200 0.249 0.000 1.103 225 S HN 0.166 nan 8.310 nan 0.000 0.455 226 W N 2.034 123.524 121.300 0.316 0.000 3.296 226 W HA 0.744 5.402 4.660 -0.002 0.000 0.314 226 W C -1.683 174.925 176.519 0.150 0.000 1.238 226 W CA 0.025 57.615 57.345 0.409 0.000 1.193 226 W CB 1.593 31.467 29.460 0.691 0.000 1.383 226 W HN 1.519 nan 8.180 nan 0.000 0.545 227 S N 5.228 120.980 115.700 0.086 0.000 2.572 227 S HA 0.772 5.240 4.470 -0.002 0.000 0.274 227 S C -2.001 172.293 174.600 -0.510 0.000 1.150 227 S CA -0.480 57.477 58.200 -0.405 0.000 0.944 227 S CB 1.274 64.385 63.200 -0.149 0.000 1.071 227 S HN 0.607 nan 8.310 nan 0.000 0.479 228 F N 2.628 121.780 119.950 -1.331 0.000 2.593 228 F HA 0.897 5.423 4.527 -0.002 0.000 0.320 228 F C -0.769 174.560 175.800 -0.785 0.000 1.060 228 F CA 0.081 57.467 58.000 -1.024 0.000 0.940 228 F CB 2.093 40.211 39.000 -1.469 0.000 1.268 228 F HN 1.122 nan 8.300 nan 0.000 0.475 229 A N 2.670 124.686 122.820 -1.340 0.000 2.532 229 A HA 0.607 4.926 4.320 -0.002 0.000 0.296 229 A C -1.642 175.563 177.584 -0.631 0.000 1.058 229 A CA -0.263 51.423 52.037 -0.585 0.000 0.729 229 A CB 1.264 20.142 19.000 -0.204 0.000 1.285 229 A HN 0.961 nan 8.150 nan 0.000 0.396 230 S N 1.302 116.894 115.700 -0.180 0.000 2.546 230 S HA 0.712 5.181 4.470 -0.002 0.000 0.272 230 S C -1.224 173.422 174.600 0.076 0.000 1.140 230 S CA -0.501 57.718 58.200 0.032 0.000 0.920 230 S CB 1.385 64.753 63.200 0.279 0.000 1.083 230 S HN 0.915 nan 8.310 nan 0.000 0.476 231 K N 3.989 124.440 120.400 0.086 0.000 2.502 231 K HA 0.574 4.892 4.320 -0.002 0.000 0.254 231 K C -1.767 174.880 176.600 0.079 0.000 0.947 231 K CA -0.807 55.519 56.287 0.064 0.000 0.834 231 K CB 1.195 33.715 32.500 0.033 0.000 1.112 231 K HN 0.534 nan 8.250 nan 0.000 0.427 232 L N 3.971 125.233 121.223 0.065 0.000 2.287 232 L HA 0.466 4.805 4.340 -0.002 0.000 0.287 232 L C -0.421 176.477 176.870 0.047 0.000 1.022 232 L CA 0.928 55.804 54.840 0.059 0.000 0.814 232 L CB 0.970 43.042 42.059 0.023 0.000 1.217 232 L HN 0.929 nan 8.230 nan 0.000 0.420 233 S N 0.000 115.732 115.700 0.053 0.000 2.498 233 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 233 S CA 0.000 58.226 58.200 0.043 0.000 1.107 233 S CB 0.000 63.223 63.200 0.039 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517