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 3hf9_1_N DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.726 174.700 0.043 0.000 1.109 2 T CA 0.000 62.126 62.100 0.044 0.000 1.349 2 T CB 0.000 68.903 68.868 0.059 0.000 0.612 3 I N 2.279 122.877 120.570 0.046 0.000 2.603 3 I HA 0.792 4.961 4.170 -0.000 0.000 0.300 3 I C -0.242 175.914 176.117 0.065 0.000 1.017 3 I CA -1.095 60.237 61.300 0.053 0.000 1.098 3 I CB 1.790 39.822 38.000 0.054 0.000 1.279 3 I HN 0.430 nan 8.210 nan 0.000 0.437 4 V N 3.493 123.452 119.914 0.074 0.000 2.841 4 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 4 V C -0.619 175.534 176.094 0.097 0.000 1.090 4 V CA -0.456 61.894 62.300 0.083 0.000 0.930 4 V CB 2.244 34.113 31.823 0.077 0.000 1.014 4 V HN 0.975 nan 8.190 nan 0.000 0.425 5 A N 5.040 127.926 122.820 0.110 0.000 2.520 5 A HA 0.979 5.299 4.320 -0.000 0.000 0.298 5 A C -1.608 176.060 177.584 0.139 0.000 1.051 5 A CA -0.488 51.624 52.037 0.125 0.000 0.690 5 A CB 1.785 20.858 19.000 0.121 0.000 1.281 5 A HN 1.472 nan 8.150 nan 0.000 0.402 6 L N -1.269 120.055 121.223 0.168 0.000 2.465 6 L HA 0.771 5.111 4.340 -0.000 0.000 0.257 6 L C -0.788 176.226 176.870 0.240 0.000 0.988 6 L CA -0.810 54.145 54.840 0.192 0.000 0.827 6 L CB 1.564 43.752 42.059 0.215 0.000 1.397 6 L HN 0.503 nan 8.230 nan 0.000 0.410 7 K N 1.611 122.150 120.400 0.233 0.000 2.172 7 K HA 0.576 4.896 4.320 -0.000 0.000 0.276 7 K C -1.302 175.487 176.600 0.314 0.000 1.013 7 K CA -0.434 55.962 56.287 0.180 0.000 0.913 7 K CB 1.079 33.645 32.500 0.110 0.000 1.055 7 K HN 0.709 nan 8.250 nan 0.000 0.461 8 Y N -0.174 120.232 120.300 0.177 0.000 2.659 8 Y HA 0.579 5.129 4.550 -0.000 0.000 0.333 8 Y C -2.839 173.120 175.900 0.098 0.000 1.064 8 Y CA -3.785 54.392 58.100 0.127 0.000 1.141 8 Y CB 0.162 38.682 38.460 0.100 0.000 1.316 8 Y HN 0.372 nan 8.280 nan 0.000 0.509 9 P HA 0.251 nan 4.420 nan 0.000 0.269 9 P C 0.544 177.922 177.300 0.130 0.000 1.252 9 P CA 1.477 64.653 63.100 0.128 0.000 0.780 9 P CB 0.616 32.398 31.700 0.136 0.000 0.829 10 G N 2.096 110.887 108.800 -0.016 0.000 2.184 10 G HA2 0.054 4.014 3.960 -0.000 0.000 0.206 10 G HA3 0.054 4.014 3.960 -0.000 0.000 0.206 10 G C 0.267 175.132 174.900 -0.057 0.000 0.995 10 G CA -0.288 44.847 45.100 0.058 0.000 0.651 10 G HN 0.927 nan 8.290 nan 0.000 0.511 11 G N -1.897 106.538 108.800 -0.609 0.000 2.490 11 G HA2 0.777 4.737 3.960 -0.000 0.000 0.308 11 G HA3 0.777 4.737 3.960 -0.000 0.000 0.308 11 G C -0.957 173.562 174.900 -0.634 0.000 1.286 11 G CA 0.616 45.369 45.100 -0.577 0.000 0.825 11 G HN 1.656 nan 8.290 nan 0.000 0.479 12 V N -2.533 117.268 119.914 -0.189 0.000 3.040 12 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 12 V C -0.594 175.650 176.094 0.250 0.000 1.115 12 V CA -1.107 61.218 62.300 0.040 0.000 0.998 12 V CB 1.256 33.135 31.823 0.094 0.000 1.042 12 V HN 1.505 nan 8.190 nan 0.000 0.433 13 V N 4.254 124.347 119.914 0.298 0.000 2.680 13 V HA 0.823 4.942 4.120 -0.000 0.000 0.309 13 V C -0.645 175.556 176.094 0.178 0.000 1.052 13 V CA -0.588 61.862 62.300 0.250 0.000 0.908 13 V CB 1.769 33.738 31.823 0.243 0.000 1.001 13 V HN 1.176 nan 8.190 nan 0.000 0.431 14 M N 6.455 126.140 119.600 0.142 0.000 2.393 14 M HA 0.896 5.376 4.480 -0.000 0.000 0.299 14 M C -1.179 175.176 176.300 0.091 0.000 1.103 14 M CA -0.364 55.007 55.300 0.119 0.000 0.910 14 M CB 1.944 34.617 32.600 0.121 0.000 1.659 14 M HN 0.968 nan 8.290 nan 0.000 0.445 15 A N 2.804 125.672 122.820 0.080 0.000 2.515 15 A HA 0.951 5.270 4.320 -0.000 0.000 0.298 15 A C -0.944 176.673 177.584 0.054 0.000 1.059 15 A CA -0.400 51.675 52.037 0.063 0.000 0.698 15 A CB 1.916 20.958 19.000 0.070 0.000 1.289 15 A HN 1.029 nan 8.150 nan 0.000 0.404 16 G N 1.245 110.067 108.800 0.038 0.000 2.719 16 G HA2 0.557 4.517 3.960 -0.000 0.000 0.298 16 G HA3 0.557 4.517 3.960 -0.000 0.000 0.298 16 G C -0.941 173.974 174.900 0.026 0.000 1.411 16 G CA -0.264 44.855 45.100 0.031 0.000 0.991 16 G HN 0.928 nan 8.290 nan 0.000 0.509 17 D N 0.345 120.762 120.400 0.027 0.000 2.372 17 D HA 0.132 4.771 4.640 -0.000 0.000 0.243 17 D C 0.327 176.632 176.300 0.009 0.000 1.297 17 D CA -0.400 53.613 54.000 0.021 0.000 0.958 17 D CB 1.236 42.044 40.800 0.013 0.000 1.114 17 D HN 0.253 nan 8.370 nan 0.000 0.496 18 R N -0.843 119.658 120.500 0.002 0.000 2.437 18 R HA 0.141 4.481 4.340 -0.000 0.000 0.257 18 R C 0.690 176.987 176.300 -0.005 0.000 0.927 18 R CA -0.453 55.646 56.100 -0.001 0.000 1.078 18 R CB -0.162 30.137 30.300 -0.002 0.000 1.161 18 R HN 0.459 nan 8.270 nan 0.000 0.529 19 R N 1.639 122.133 120.500 -0.009 0.000 2.577 19 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 19 R C -0.505 175.795 176.300 -0.001 0.000 1.084 19 R CA 0.124 56.217 56.100 -0.011 0.000 1.163 19 R CB 0.786 31.075 30.300 -0.019 0.000 1.100 19 R HN 0.078 nan 8.270 nan 0.000 0.547 20 S N 0.337 116.036 115.700 -0.001 0.000 2.543 20 S HA 0.462 4.932 4.470 -0.000 0.000 0.273 20 S C -1.092 173.509 174.600 0.000 0.000 1.152 20 S CA -0.713 57.489 58.200 0.004 0.000 0.910 20 S CB 1.526 64.733 63.200 0.011 0.000 1.105 20 S HN 0.755 nan 8.310 nan 0.000 0.465 21 T N -0.178 114.376 114.554 0.001 0.000 2.924 21 T HA 0.675 5.025 4.350 -0.000 0.000 0.291 21 T C -0.680 174.020 174.700 0.000 0.000 1.045 21 T CA -0.701 61.398 62.100 -0.001 0.000 1.015 21 T CB 1.791 70.657 68.868 -0.003 0.000 1.103 21 T HN 0.722 nan 8.240 nan 0.000 0.496 22 Q N 0.786 120.586 119.800 -0.000 0.000 2.571 22 Q HA 0.508 4.847 4.340 -0.000 0.000 0.243 22 Q C 0.829 176.828 176.000 -0.001 0.000 1.055 22 Q CA 0.557 56.360 55.803 0.000 0.000 0.815 22 Q CB -0.165 28.573 28.738 0.001 0.000 1.151 22 Q HN 1.298 nan 8.270 nan 0.000 0.519 23 G N 2.837 111.636 108.800 -0.001 0.000 2.536 23 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.277 23 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.277 23 G C 0.590 175.488 174.900 -0.003 0.000 1.155 23 G CA 0.255 45.354 45.100 -0.001 0.000 0.960 23 G HN 0.553 nan 8.290 nan 0.000 0.544 24 N N 0.535 119.233 118.700 -0.004 0.000 2.395 24 N HA 0.185 4.925 4.740 -0.000 0.000 0.175 24 N C 1.329 176.835 175.510 -0.008 0.000 1.029 24 N CA 0.531 53.577 53.050 -0.006 0.000 0.897 24 N CB -0.106 38.377 38.487 -0.007 0.000 0.991 24 N HN 0.554 nan 8.380 nan 0.000 0.441 25 M N 0.906 120.502 119.600 -0.006 0.000 2.239 25 M HA 0.139 4.619 4.480 -0.000 0.000 0.348 25 M C 0.025 176.321 176.300 -0.007 0.000 1.239 25 M CA 0.250 55.546 55.300 -0.007 0.000 1.114 25 M CB 1.098 33.695 32.600 -0.005 0.000 1.641 25 M HN -0.112 nan 8.290 nan 0.000 0.453 26 I N 2.414 122.978 120.570 -0.010 0.000 2.379 26 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 26 I C 0.849 176.963 176.117 -0.006 0.000 1.063 26 I CA 0.098 61.392 61.300 -0.010 0.000 1.351 26 I CB 0.944 38.935 38.000 -0.015 0.000 1.410 26 I HN 0.835 nan 8.210 nan 0.000 0.505 27 S N 3.407 119.105 115.700 -0.003 0.000 2.539 27 S HA 0.400 4.870 4.470 -0.000 0.000 0.221 27 S C 0.480 175.081 174.600 0.003 0.000 0.987 27 S CA -0.186 58.014 58.200 0.000 0.000 0.929 27 S CB 0.634 63.836 63.200 0.003 0.000 0.832 27 S HN 0.743 nan 8.310 nan 0.000 0.492 28 G N 0.493 109.293 108.800 0.000 0.000 2.755 28 G HA2 0.542 4.502 3.960 -0.000 0.000 0.297 28 G HA3 0.542 4.502 3.960 -0.000 0.000 0.297 28 G C -0.368 174.530 174.900 -0.003 0.000 1.441 28 G CA -0.952 44.150 45.100 0.003 0.000 0.964 28 G HN 0.092 nan 8.290 nan 0.000 0.540 29 R N 0.273 120.771 120.500 -0.004 0.000 2.509 29 R HA 0.167 4.506 4.340 -0.000 0.000 0.297 29 R C 0.194 176.489 176.300 -0.008 0.000 0.951 29 R CA 0.275 56.367 56.100 -0.013 0.000 1.103 29 R CB 1.091 31.378 30.300 -0.021 0.000 1.283 29 R HN 0.628 nan 8.270 nan 0.000 0.534 30 D N 0.213 120.616 120.400 0.005 0.000 2.474 30 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 30 D C 0.463 176.774 176.300 0.019 0.000 1.120 30 D CA -0.113 53.896 54.000 0.014 0.000 0.836 30 D CB 0.333 41.145 40.800 0.021 0.000 1.019 30 D HN -0.203 nan 8.370 nan 0.000 0.507 31 V N 2.238 122.163 119.914 0.018 0.000 2.509 31 V HA -0.036 4.084 4.120 -0.000 0.000 0.297 31 V C 0.863 176.960 176.094 0.005 0.000 1.014 31 V CA 0.286 62.601 62.300 0.025 0.000 1.127 31 V CB -0.020 31.818 31.823 0.025 0.000 0.925 31 V HN 0.038 nan 8.190 nan 0.000 0.480 32 R N 4.844 125.343 120.500 -0.003 0.000 2.234 32 R HA 0.320 4.659 4.340 -0.000 0.000 0.324 32 R C 0.416 176.620 176.300 -0.160 0.000 1.054 32 R CA -0.372 55.648 56.100 -0.133 0.000 0.912 32 R CB 1.148 31.298 30.300 -0.249 0.000 1.030 32 R HN 0.637 nan 8.270 nan 0.000 0.455 33 K N 0.934 121.238 120.400 -0.161 0.000 2.391 33 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 33 K C -0.010 176.541 176.600 -0.081 0.000 1.087 33 K CA 0.197 56.452 56.287 -0.053 0.000 1.012 33 K CB 1.157 33.658 32.500 0.001 0.000 0.925 33 K HN 0.203 nan 8.250 nan 0.000 0.547 34 V N 1.979 121.757 119.914 -0.226 0.000 2.398 34 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 34 V C -1.096 174.816 176.094 -0.303 0.000 1.026 34 V CA -0.685 61.535 62.300 -0.133 0.000 0.868 34 V CB 0.656 32.448 31.823 -0.052 0.000 0.982 34 V HN 0.057 nan 8.190 nan 0.000 0.443 35 Y N 3.546 123.905 120.300 0.098 0.000 2.512 35 Y HA 0.582 5.132 4.550 -0.000 0.000 0.348 35 Y C 0.214 176.174 175.900 0.100 0.000 0.990 35 Y CA -0.924 57.231 58.100 0.091 0.000 1.033 35 Y CB 1.953 40.468 38.460 0.092 0.000 1.259 35 Y HN 0.420 nan 8.280 nan 0.000 0.461 36 I N 2.215 122.937 120.570 0.254 0.000 2.416 36 I HA 0.074 4.243 4.170 -0.000 0.000 0.288 36 I C 0.893 177.105 176.117 0.159 0.000 1.051 36 I CA 0.128 61.532 61.300 0.173 0.000 1.375 36 I CB 1.358 39.424 38.000 0.109 0.000 1.407 36 I HN 0.864 nan 8.210 nan 0.000 0.516 37 T N 0.212 114.862 114.554 0.159 0.000 3.040 37 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 37 T C 0.175 174.891 174.700 0.026 0.000 1.064 37 T CA 0.101 62.269 62.100 0.114 0.000 1.110 37 T CB 0.060 69.067 68.868 0.232 0.000 0.921 37 T HN 0.753 nan 8.240 nan 0.000 0.480 38 D N -0.412 120.015 120.400 0.046 0.000 2.779 38 D HA 0.184 4.824 4.640 -0.000 0.000 0.331 38 D C -0.500 175.798 176.300 -0.002 0.000 1.331 38 D CA -0.539 53.470 54.000 0.015 0.000 0.866 38 D CB 0.390 41.199 40.800 0.016 0.000 1.409 38 D HN -0.214 nan 8.370 nan 0.000 0.486 39 D N -0.913 119.454 120.400 -0.055 0.000 2.149 39 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 39 D C 0.682 176.724 176.300 -0.430 0.000 0.990 39 D CA 1.585 55.428 54.000 -0.261 0.000 0.839 39 D CB -0.210 40.385 40.800 -0.341 0.000 0.948 39 D HN 0.421 nan 8.370 nan 0.000 0.460 40 Y N -0.536 119.826 120.300 0.103 0.000 2.555 40 Y HA 0.228 4.778 4.550 -0.000 0.000 0.259 40 Y C 0.505 176.525 175.900 0.199 0.000 1.179 40 Y CA -0.276 57.913 58.100 0.147 0.000 1.230 40 Y CB 0.564 39.135 38.460 0.185 0.000 1.146 40 Y HN -0.159 nan 8.280 nan 0.000 0.526 41 T N -1.774 112.939 114.554 0.266 0.000 2.900 41 T HA 0.905 5.255 4.350 -0.000 0.000 0.303 41 T C -0.826 174.016 174.700 0.237 0.000 1.142 41 T CA -0.825 61.451 62.100 0.294 0.000 1.007 41 T CB 2.222 71.300 68.868 0.350 0.000 1.156 41 T HN 0.050 nan 8.240 nan 0.000 0.490 42 A N 1.406 124.377 122.820 0.251 0.000 2.549 42 A HA 0.908 5.228 4.320 -0.000 0.000 0.297 42 A C -0.115 177.611 177.584 0.237 0.000 1.061 42 A CA -0.652 51.522 52.037 0.229 0.000 0.690 42 A CB 1.608 20.717 19.000 0.181 0.000 1.287 42 A HN 1.630 nan 8.150 nan 0.000 0.402 43 T N -0.805 113.898 114.554 0.248 0.000 2.863 43 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 43 T C 0.036 174.861 174.700 0.208 0.000 1.009 43 T CA -0.036 62.202 62.100 0.231 0.000 0.989 43 T CB 1.701 70.734 68.868 0.275 0.000 1.004 43 T HN 1.702 nan 8.240 nan 0.000 0.455 44 G N 1.845 110.736 108.800 0.151 0.000 2.495 44 G HA2 0.665 4.625 3.960 -0.000 0.000 0.318 44 G HA3 0.665 4.625 3.960 -0.000 0.000 0.318 44 G C -1.343 173.596 174.900 0.065 0.000 1.257 44 G CA -0.872 44.294 45.100 0.110 0.000 0.962 44 G HN 0.741 nan 8.290 nan 0.000 0.483 45 I N 0.986 121.583 120.570 0.046 0.000 2.465 45 I HA 0.485 4.654 4.170 -0.000 0.000 0.291 45 I C 0.600 176.713 176.117 -0.007 0.000 1.014 45 I CA -0.846 60.435 61.300 -0.032 0.000 1.093 45 I CB 2.357 40.301 38.000 -0.094 0.000 1.267 45 I HN 0.563 nan 8.210 nan 0.000 0.431 46 A N 4.790 127.599 122.820 -0.019 0.000 3.091 46 A HA 0.747 5.067 4.320 -0.000 0.000 0.264 46 A C 0.509 178.088 177.584 -0.009 0.000 1.673 46 A CA 0.232 52.268 52.037 -0.001 0.000 1.362 46 A CB -1.122 17.880 19.000 0.004 0.000 1.137 46 A HN 0.874 nan 8.150 nan 0.000 0.617 47 G N -0.518 108.280 108.800 -0.002 0.000 3.166 47 G HA2 0.573 4.533 3.960 -0.000 0.000 0.267 47 G HA3 0.573 4.533 3.960 -0.000 0.000 0.267 47 G C 0.192 175.102 174.900 0.016 0.000 1.256 47 G CA 0.249 45.347 45.100 -0.003 0.000 0.859 47 G HN 0.723 nan 8.290 nan 0.000 0.590 48 T N -1.706 112.858 114.554 0.017 0.000 2.795 48 T HA 0.401 4.751 4.350 -0.000 0.000 0.314 48 T C 1.868 176.600 174.700 0.052 0.000 1.069 48 T CA 0.988 63.105 62.100 0.028 0.000 1.071 48 T CB 1.019 69.901 68.868 0.022 0.000 0.988 48 T HN 1.371 nan 8.240 nan 0.000 0.543 49 A N 2.129 124.984 122.820 0.058 0.000 1.917 49 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 49 A C 2.733 180.381 177.584 0.107 0.000 1.182 49 A CA 2.292 54.384 52.037 0.091 0.000 0.633 49 A CB -1.618 17.428 19.000 0.078 0.000 0.819 49 A HN 1.345 nan 8.150 nan 0.000 0.448 50 A N -0.705 122.157 122.820 0.069 0.000 1.877 50 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 50 A C 2.238 179.859 177.584 0.062 0.000 1.186 50 A CA 1.790 53.861 52.037 0.055 0.000 0.620 50 A CB -1.038 17.984 19.000 0.036 0.000 0.822 50 A HN 0.442 nan 8.150 nan 0.000 0.443 51 V N 0.023 119.972 119.914 0.059 0.000 2.332 51 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 51 V C 3.048 179.204 176.094 0.104 0.000 1.055 51 V CA 2.029 64.365 62.300 0.060 0.000 1.038 51 V CB -1.306 30.529 31.823 0.019 0.000 0.651 51 V HN 0.624 nan 8.190 nan 0.000 0.450 52 A N 0.116 123.014 122.820 0.130 0.000 1.902 52 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 52 A C 2.330 180.065 177.584 0.252 0.000 1.181 52 A CA 2.241 54.411 52.037 0.222 0.000 0.623 52 A CB -0.596 18.566 19.000 0.270 0.000 0.818 52 A HN 0.425 nan 8.150 nan 0.000 0.443 53 V N -0.678 119.304 119.914 0.113 0.000 2.255 53 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 53 V C 2.290 178.313 176.094 -0.119 0.000 1.038 53 V CA 1.655 63.802 62.300 -0.255 0.000 1.008 53 V CB -1.121 30.566 31.823 -0.227 0.000 0.645 53 V HN 0.412 nan 8.190 nan 0.000 0.449 54 E N -0.059 120.134 120.200 -0.012 0.000 2.171 54 E HA -0.221 4.128 4.350 -0.000 0.000 0.197 54 E C 1.899 178.523 176.600 0.041 0.000 0.997 54 E CA 1.655 58.056 56.400 0.002 0.000 0.810 54 E CB -0.360 29.357 29.700 0.029 0.000 0.738 54 E HN 0.712 nan 8.360 nan 0.000 0.467 55 F N 0.982 120.906 119.950 -0.043 0.000 2.118 55 F HA -0.058 4.469 4.527 -0.000 0.000 0.293 55 F C 2.324 178.125 175.800 0.003 0.000 1.102 55 F CA 1.409 59.393 58.000 -0.027 0.000 1.247 55 F CB -0.288 38.691 39.000 -0.035 0.000 1.017 55 F HN -0.015 nan 8.300 nan 0.000 0.475 56 A N 0.688 123.574 122.820 0.111 0.000 1.940 56 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 56 A C 2.301 179.848 177.584 -0.062 0.000 1.176 56 A CA 1.972 54.038 52.037 0.049 0.000 0.631 56 A CB -0.972 18.099 19.000 0.118 0.000 0.814 56 A HN 0.509 nan 8.150 nan 0.000 0.446 57 R N -1.031 119.396 120.500 -0.122 0.000 2.083 57 R HA -0.151 4.188 4.340 -0.000 0.000 0.237 57 R C 2.073 178.306 176.300 -0.111 0.000 1.137 57 R CA 1.740 57.767 56.100 -0.121 0.000 0.951 57 R CB -0.425 29.801 30.300 -0.123 0.000 0.851 57 R HN 0.436 nan 8.270 nan 0.000 0.434 58 L N 0.042 121.184 121.223 -0.135 0.000 1.994 58 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 58 L C 2.014 178.792 176.870 -0.153 0.000 1.071 58 L CA 1.865 56.614 54.840 -0.151 0.000 0.745 58 L CB -1.212 40.738 42.059 -0.182 0.000 0.892 58 L HN 0.238 nan 8.230 nan 0.000 0.431 59 Y N 0.489 120.558 120.300 -0.386 0.000 2.114 59 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 59 Y C 2.415 178.213 175.900 -0.170 0.000 1.165 59 Y CA 1.948 59.849 58.100 -0.333 0.000 1.148 59 Y CB -0.837 37.368 38.460 -0.426 0.000 0.972 59 Y HN 0.290 nan 8.280 nan 0.000 0.504 60 A N -1.039 121.673 122.820 -0.179 0.000 1.933 60 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 60 A C 2.426 179.910 177.584 -0.167 0.000 1.175 60 A CA 1.848 53.767 52.037 -0.196 0.000 0.628 60 A CB -1.261 17.689 19.000 -0.083 0.000 0.814 60 A HN 0.331 nan 8.150 nan 0.000 0.444 61 V N -0.020 119.818 119.914 -0.128 0.000 2.358 61 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 61 V C 2.497 178.550 176.094 -0.069 0.000 1.047 61 V CA 2.132 64.382 62.300 -0.083 0.000 1.035 61 V CB -0.650 31.122 31.823 -0.085 0.000 0.658 61 V HN 0.592 nan 8.190 nan 0.000 0.452 62 E N -0.027 120.096 120.200 -0.128 0.000 2.038 62 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 62 E C 2.272 178.840 176.600 -0.054 0.000 1.000 62 E CA 1.578 57.924 56.400 -0.089 0.000 0.803 62 E CB -0.236 29.392 29.700 -0.119 0.000 0.750 62 E HN 0.505 nan 8.360 nan 0.000 0.448 63 L N 0.550 121.635 121.223 -0.230 0.000 2.013 63 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 63 L C 2.724 179.581 176.870 -0.022 0.000 1.073 63 L CA 1.746 56.469 54.840 -0.196 0.000 0.753 63 L CB -0.542 41.303 42.059 -0.356 0.000 0.890 63 L HN 0.217 nan 8.230 nan 0.000 0.432 64 E N -0.714 119.471 120.200 -0.024 0.000 2.107 64 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 64 E C 2.258 178.892 176.600 0.057 0.000 0.982 64 E CA 0.906 57.317 56.400 0.018 0.000 0.809 64 E CB -0.191 29.508 29.700 -0.002 0.000 0.756 64 E HN 0.465 nan 8.360 nan 0.000 0.459 65 H N -0.522 118.538 119.070 -0.017 0.000 2.289 65 H HA -0.253 4.303 4.556 -0.000 0.000 0.294 65 H C 1.972 177.311 175.328 0.017 0.000 1.095 65 H CA 2.193 58.237 56.048 -0.008 0.000 1.256 65 H CB -0.377 29.378 29.762 -0.012 0.000 1.359 65 H HN 0.398 nan 8.280 nan 0.000 0.487 66 Y N 1.400 121.688 120.300 -0.020 0.000 2.145 66 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 66 Y C 2.861 178.703 175.900 -0.097 0.000 1.145 66 Y CA 2.159 60.216 58.100 -0.072 0.000 1.148 66 Y CB -0.355 38.087 38.460 -0.030 0.000 0.981 66 Y HN 0.328 nan 8.280 nan 0.000 0.507 67 E N 0.285 120.545 120.200 0.100 0.000 2.058 67 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 67 E C 2.090 178.621 176.600 -0.116 0.000 0.997 67 E CA 1.672 58.077 56.400 0.008 0.000 0.801 67 E CB -0.092 29.648 29.700 0.068 0.000 0.746 67 E HN 0.508 nan 8.360 nan 0.000 0.450 68 K N 0.127 120.453 120.400 -0.124 0.000 2.063 68 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 68 K C 2.305 178.779 176.600 -0.209 0.000 1.048 68 K CA 1.221 57.423 56.287 -0.142 0.000 0.928 68 K CB -0.129 32.295 32.500 -0.126 0.000 0.713 68 K HN 0.238 nan 8.250 nan 0.000 0.442 69 L N 0.738 121.769 121.223 -0.321 0.000 2.093 69 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 69 L C 1.748 178.433 176.870 -0.309 0.000 1.085 69 L CA 1.052 55.693 54.840 -0.331 0.000 0.755 69 L CB -0.064 41.748 42.059 -0.411 0.000 0.904 69 L HN 0.146 nan 8.230 nan 0.000 0.435 70 E N -0.980 118.971 120.200 -0.414 0.000 2.526 70 E HA 0.152 4.502 4.350 -0.000 0.000 0.208 70 E C 1.480 177.954 176.600 -0.210 0.000 0.997 70 E CA 0.720 56.892 56.400 -0.380 0.000 0.961 70 E CB 1.075 30.358 29.700 -0.694 0.000 1.030 70 E HN 0.403 nan 8.360 nan 0.000 0.483 71 G N 1.224 109.928 108.800 -0.159 0.000 2.320 71 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.242 71 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.242 71 G C 0.572 175.460 174.900 -0.020 0.000 1.033 71 G CA 0.644 45.701 45.100 -0.073 0.000 0.620 71 G HN 0.331 nan 8.290 nan 0.000 0.517 72 V N -2.827 117.086 119.914 -0.001 0.000 3.074 72 V HA 0.916 5.035 4.120 -0.000 0.000 0.314 72 V C -2.702 173.504 176.094 0.187 0.000 1.117 72 V CA -2.600 59.753 62.300 0.090 0.000 1.014 72 V CB 2.005 33.897 31.823 0.115 0.000 1.057 72 V HN 0.079 nan 8.190 nan 0.000 0.438 73 P HA 0.419 nan 4.420 nan 0.000 0.276 73 P C -0.268 177.106 177.300 0.123 0.000 1.244 73 P CA -0.496 62.710 63.100 0.176 0.000 0.801 73 P CB 0.487 32.249 31.700 0.102 0.000 1.006 74 L N 0.845 122.015 121.223 -0.090 0.000 2.499 74 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 74 L C 1.406 178.173 176.870 -0.172 0.000 1.234 74 L CA 0.141 54.799 54.840 -0.303 0.000 0.839 74 L CB -0.281 41.482 42.059 -0.492 0.000 1.104 74 L HN 0.506 nan 8.230 nan 0.000 0.500 75 T N -1.369 113.087 114.554 -0.163 0.000 2.802 75 T HA -0.035 4.315 4.350 -0.000 0.000 0.305 75 T C 0.924 175.560 174.700 -0.107 0.000 1.053 75 T CA -0.227 61.781 62.100 -0.152 0.000 1.058 75 T CB 0.416 69.237 68.868 -0.078 0.000 0.988 75 T HN 0.432 nan 8.240 nan 0.000 0.539 76 F N 1.801 121.642 119.950 -0.182 0.000 2.095 76 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 76 F C 2.688 178.409 175.800 -0.132 0.000 1.104 76 F CA 1.893 59.816 58.000 -0.128 0.000 1.232 76 F CB -1.136 37.799 39.000 -0.108 0.000 0.987 76 F HN 0.789 nan 8.300 nan 0.000 0.475 77 A N 0.227 122.985 122.820 -0.103 0.000 1.927 77 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 77 A C 2.531 179.928 177.584 -0.312 0.000 1.185 77 A CA 2.073 53.974 52.037 -0.225 0.000 0.639 77 A CB -1.854 17.076 19.000 -0.118 0.000 0.820 77 A HN 0.529 nan 8.150 nan 0.000 0.451 78 G N -0.517 108.131 108.800 -0.253 0.000 2.421 78 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.216 78 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.216 78 G C 1.663 176.385 174.900 -0.297 0.000 1.171 78 G CA 1.141 46.079 45.100 -0.270 0.000 0.775 78 G HN 0.606 nan 8.290 nan 0.000 0.543 79 K N 0.000 120.204 120.400 -0.327 0.000 2.032 79 K HA -0.035 4.284 4.320 -0.000 0.000 0.209 79 K C 2.438 178.901 176.600 -0.228 0.000 1.048 79 K CA 1.240 57.371 56.287 -0.260 0.000 0.927 79 K CB -0.311 32.008 32.500 -0.303 0.000 0.712 79 K HN 0.328 nan 8.250 nan 0.000 0.441 80 I N 1.363 121.653 120.570 -0.467 0.000 2.226 80 I HA -0.294 3.875 4.170 -0.000 0.000 0.245 80 I C 2.270 178.170 176.117 -0.362 0.000 1.100 80 I CA 0.954 61.991 61.300 -0.438 0.000 1.374 80 I CB -0.384 37.213 38.000 -0.671 0.000 1.057 80 I HN 0.231 nan 8.210 nan 0.000 0.413 81 N N 1.109 119.583 118.700 -0.376 0.000 2.043 81 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 81 N C 1.945 177.383 175.510 -0.121 0.000 1.037 81 N CA 1.533 54.423 53.050 -0.266 0.000 0.851 81 N CB -0.037 38.320 38.487 -0.216 0.000 1.027 81 N HN 0.050 nan 8.380 nan 0.000 0.422 82 R N 0.665 121.114 120.500 -0.086 0.000 2.091 82 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 82 R C 2.201 178.535 176.300 0.057 0.000 1.136 82 R CA 0.477 56.574 56.100 -0.004 0.000 0.959 82 R CB -1.398 28.900 30.300 -0.002 0.000 0.856 82 R HN 0.389 nan 8.270 nan 0.000 0.437 83 L N 0.372 121.641 121.223 0.076 0.000 1.989 83 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 83 L C 2.263 179.114 176.870 -0.032 0.000 1.071 83 L CA 1.920 56.703 54.840 -0.095 0.000 0.749 83 L CB -0.592 41.334 42.059 -0.221 0.000 0.890 83 L HN 0.204 nan 8.230 nan 0.000 0.431 84 A N 0.042 122.926 122.820 0.105 0.000 1.883 84 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 84 A C 2.091 179.748 177.584 0.122 0.000 1.186 84 A CA 1.919 54.113 52.037 0.262 0.000 0.624 84 A CB -0.769 18.398 19.000 0.277 0.000 0.822 84 A HN 0.495 nan 8.150 nan 0.000 0.444 85 I N -0.950 119.658 120.570 0.063 0.000 2.208 85 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 85 I C 2.737 178.874 176.117 0.033 0.000 1.097 85 I CA 2.029 63.357 61.300 0.047 0.000 1.363 85 I CB -0.231 37.783 38.000 0.024 0.000 1.051 85 I HN 0.541 nan 8.210 nan 0.000 0.413 86 M N 0.271 119.880 119.600 0.016 0.000 2.117 86 M HA -0.180 4.299 4.480 -0.000 0.000 0.262 86 M C 2.251 178.582 176.300 0.052 0.000 1.065 86 M CA 1.788 57.096 55.300 0.012 0.000 1.114 86 M CB -0.001 32.573 32.600 -0.043 0.000 1.361 86 M HN 0.009 nan 8.290 nan 0.000 0.408 87 V N 0.855 120.776 119.914 0.012 0.000 2.261 87 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 87 V C 2.372 178.461 176.094 -0.008 0.000 1.047 87 V CA 2.145 64.412 62.300 -0.055 0.000 1.015 87 V CB -0.830 30.790 31.823 -0.339 0.000 0.642 87 V HN 0.513 nan 8.190 nan 0.000 0.446 88 R N 0.043 120.565 120.500 0.036 0.000 2.159 88 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 88 R C 2.392 178.713 176.300 0.035 0.000 1.131 88 R CA 1.304 57.435 56.100 0.052 0.000 0.982 88 R CB -0.744 29.604 30.300 0.079 0.000 0.868 88 R HN 0.621 nan 8.270 nan 0.000 0.453 89 G N 0.919 109.739 108.800 0.033 0.000 2.422 89 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 89 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 89 G C 1.165 176.079 174.900 0.024 0.000 1.146 89 G CA 0.593 45.709 45.100 0.027 0.000 0.769 89 G HN 0.262 nan 8.290 nan 0.000 0.547 90 N N 0.041 118.759 118.700 0.029 0.000 2.424 90 N HA 0.109 4.849 4.740 -0.000 0.000 0.178 90 N C 1.984 177.498 175.510 0.007 0.000 1.060 90 N CA 0.204 53.269 53.050 0.024 0.000 0.901 90 N CB 0.113 38.626 38.487 0.043 0.000 0.979 90 N HN 0.281 nan 8.380 nan 0.000 0.451 91 L N -0.033 121.192 121.223 0.004 0.000 2.446 91 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 91 L C 2.007 178.882 176.870 0.008 0.000 1.116 91 L CA 0.235 55.077 54.840 0.002 0.000 0.844 91 L CB -0.104 41.958 42.059 0.004 0.000 0.970 91 L HN 0.061 nan 8.230 nan 0.000 0.457 92 A N 0.047 122.875 122.820 0.013 0.000 2.016 92 A HA 0.338 4.658 4.320 -0.000 0.000 0.217 92 A C 1.260 178.849 177.584 0.009 0.000 1.162 92 A CA 0.983 53.028 52.037 0.012 0.000 0.662 92 A CB -0.148 18.861 19.000 0.015 0.000 0.812 92 A HN 0.313 nan 8.150 nan 0.000 0.450 100 A N 1.687 124.441 122.820 -0.109 0.000 2.506 100 A HA 0.670 4.989 4.320 -0.000 0.000 0.320 100 A C -0.410 177.031 177.584 -0.239 0.000 1.424 100 A CA -0.173 51.768 52.037 -0.161 0.000 1.044 100 A CB 0.146 19.032 19.000 -0.190 0.000 1.140 100 A HN 0.248 nan 8.150 nan 0.000 0.538 101 L N 4.610 125.738 121.223 -0.158 0.000 2.257 101 L HA 0.434 4.774 4.340 -0.000 0.000 0.290 101 L C -2.197 174.597 176.870 -0.126 0.000 1.044 101 L CA -2.079 52.680 54.840 -0.136 0.000 0.810 101 L CB 0.652 42.704 42.059 -0.011 0.000 1.193 101 L HN 0.378 nan 8.230 nan 0.000 0.425 102 P HA 0.335 nan 4.420 nan 0.000 0.276 102 P C -0.796 176.573 177.300 0.115 0.000 1.252 102 P CA -0.564 62.448 63.100 -0.146 0.000 0.802 102 P CB 1.226 32.727 31.700 -0.331 0.000 1.035 103 L N 2.172 123.469 121.223 0.122 0.000 2.376 103 L HA 0.497 4.836 4.340 -0.000 0.000 0.275 103 L C -1.248 175.732 176.870 0.183 0.000 0.987 103 L CA -1.050 53.890 54.840 0.168 0.000 0.828 103 L CB 1.577 43.707 42.059 0.118 0.000 1.249 103 L HN 0.273 nan 8.230 nan 0.000 0.409 104 L N 4.926 126.282 121.223 0.221 0.000 2.313 104 L HA 0.814 5.154 4.340 -0.000 0.000 0.283 104 L C -0.516 176.496 176.870 0.237 0.000 1.013 104 L CA 0.043 55.018 54.840 0.224 0.000 0.816 104 L CB 1.644 43.840 42.059 0.227 0.000 1.236 104 L HN 0.650 nan 8.230 nan 0.000 0.419 105 A N 3.347 126.309 122.820 0.236 0.000 2.350 105 A HA 0.959 5.279 4.320 -0.000 0.000 0.324 105 A C -0.245 177.509 177.584 0.282 0.000 1.118 105 A CA 0.108 52.281 52.037 0.227 0.000 0.783 105 A CB 1.334 20.443 19.000 0.182 0.000 1.236 105 A HN 0.984 nan 8.150 nan 0.000 0.457 106 G N -0.652 108.305 108.800 0.261 0.000 2.660 106 G HA2 0.528 4.488 3.960 -0.000 0.000 0.290 106 G HA3 0.528 4.488 3.960 -0.000 0.000 0.290 106 G C -2.106 172.850 174.900 0.093 0.000 1.432 106 G CA -0.402 44.877 45.100 0.300 0.000 0.807 106 G HN 0.851 nan 8.290 nan 0.000 0.485 107 Y N 0.719 121.026 120.300 0.012 0.000 2.350 107 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 107 Y C -1.043 174.717 175.900 -0.234 0.000 0.961 107 Y CA -0.837 57.200 58.100 -0.106 0.000 1.100 107 Y CB 2.357 40.864 38.460 0.078 0.000 1.179 107 Y HN 0.458 nan 8.280 nan 0.000 0.454 108 D N 6.630 126.660 120.400 -0.617 0.000 2.428 108 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 108 D C 1.179 177.252 176.300 -0.378 0.000 1.123 108 D CA -0.220 53.508 54.000 -0.453 0.000 0.869 108 D CB 0.466 40.972 40.800 -0.489 0.000 1.032 108 D HN 0.652 nan 8.370 nan 0.000 0.506 109 I N 1.274 121.711 120.570 -0.223 0.000 2.394 109 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 109 I C 1.019 177.181 176.117 0.075 0.000 1.136 109 I CA 0.754 62.009 61.300 -0.075 0.000 1.425 109 I CB -0.572 37.347 38.000 -0.135 0.000 1.079 109 I HN 0.269 nan 8.210 nan 0.000 0.425 110 H N 2.088 121.086 119.070 -0.119 0.000 2.567 110 H HA 0.311 4.867 4.556 -0.000 0.000 0.276 110 H C 1.125 176.397 175.328 -0.094 0.000 1.016 110 H CA -0.123 55.879 56.048 -0.077 0.000 1.186 110 H CB -0.685 29.051 29.762 -0.043 0.000 1.351 110 H HN 0.459 nan 8.280 nan 0.000 0.605 111 A N 0.472 123.269 122.820 -0.039 0.000 2.425 111 A HA 0.249 4.569 4.320 -0.000 0.000 0.249 111 A C 1.611 179.151 177.584 -0.074 0.000 1.084 111 A CA 0.244 52.224 52.037 -0.095 0.000 0.781 111 A CB 0.365 19.238 19.000 -0.211 0.000 1.019 111 A HN 0.455 nan 8.150 nan 0.000 0.490 112 S N 1.336 117.003 115.700 -0.056 0.000 2.356 112 S HA -0.135 4.334 4.470 -0.000 0.000 0.223 112 S C 0.608 175.181 174.600 -0.045 0.000 1.032 112 S CA 1.416 59.591 58.200 -0.042 0.000 1.005 112 S CB -0.348 62.833 63.200 -0.032 0.000 0.867 112 S HN 0.798 nan 8.310 nan 0.000 0.449 113 D N 2.452 122.816 120.400 -0.060 0.000 2.373 113 D HA 0.416 5.055 4.640 -0.000 0.000 0.227 113 D C -2.191 174.062 176.300 -0.079 0.000 1.091 113 D CA -2.705 51.263 54.000 -0.053 0.000 0.840 113 D CB 1.630 42.404 40.800 -0.044 0.000 1.060 113 D HN -0.036 nan 8.370 nan 0.000 0.502 114 P HA -0.076 nan 4.420 nan 0.000 0.226 114 P C 1.230 178.538 177.300 0.013 0.000 1.153 114 P CA 0.600 63.697 63.100 -0.004 0.000 0.777 114 P CB 0.409 32.159 31.700 0.084 0.000 0.794 115 Q N -0.107 119.693 119.800 -0.001 0.000 2.079 115 Q HA -0.050 4.289 4.340 -0.000 0.000 0.200 115 Q C 1.335 177.312 176.000 -0.039 0.000 0.974 115 Q CA 1.735 57.542 55.803 0.007 0.000 0.840 115 Q CB -0.713 28.031 28.738 0.010 0.000 0.898 115 Q HN 0.339 nan 8.270 nan 0.000 0.430 116 S N -1.094 114.559 115.700 -0.079 0.000 2.484 116 S HA 0.560 5.030 4.470 -0.000 0.000 0.242 116 S C 0.803 175.278 174.600 -0.209 0.000 1.158 116 S CA 0.056 58.190 58.200 -0.109 0.000 1.162 116 S CB 0.803 63.961 63.200 -0.071 0.000 0.850 116 S HN 0.241 nan 8.310 nan 0.000 0.477 117 A N 0.898 123.517 122.820 -0.334 0.000 2.251 117 A HA 0.580 4.899 4.320 -0.000 0.000 0.209 117 A C 1.283 178.485 177.584 -0.637 0.000 1.187 117 A CA 0.098 51.763 52.037 -0.620 0.000 0.823 117 A CB -0.614 17.723 19.000 -1.105 0.000 0.846 117 A HN 0.706 nan 8.150 nan 0.000 0.486 118 G N 0.096 108.688 108.800 -0.347 0.000 2.491 118 G HA2 0.459 4.419 3.960 -0.000 0.000 0.242 118 G HA3 0.459 4.419 3.960 -0.000 0.000 0.242 118 G C -0.165 174.600 174.900 -0.224 0.000 1.266 118 G CA -0.342 44.633 45.100 -0.208 0.000 0.844 118 G HN 0.244 nan 8.290 nan 0.000 0.571 119 R N 0.905 121.292 120.500 -0.189 0.000 2.604 119 R HA 0.439 4.779 4.340 -0.000 0.000 0.281 119 R C -1.049 175.274 176.300 0.039 0.000 1.020 119 R CA -0.665 55.337 56.100 -0.162 0.000 0.899 119 R CB 2.173 32.147 30.300 -0.543 0.000 1.205 119 R HN 0.481 nan 8.270 nan 0.000 0.450 120 I N 2.238 122.856 120.570 0.080 0.000 2.499 120 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 120 I C -0.577 175.622 176.117 0.136 0.000 1.048 120 I CA -1.120 60.253 61.300 0.121 0.000 1.062 120 I CB 2.503 40.547 38.000 0.074 0.000 1.238 120 I HN 0.088 nan 8.210 nan 0.000 0.426 121 V N 4.799 124.813 119.914 0.166 0.000 2.531 121 V HA 0.499 4.618 4.120 -0.000 0.000 0.301 121 V C -0.027 176.120 176.094 0.090 0.000 1.034 121 V CA -0.417 61.954 62.300 0.119 0.000 0.865 121 V CB 1.986 33.893 31.823 0.141 0.000 0.995 121 V HN 0.901 nan 8.190 nan 0.000 0.424 122 S N 3.959 119.649 115.700 -0.015 0.000 2.726 122 S HA 0.895 5.365 4.470 -0.000 0.000 0.308 122 S C -1.135 173.382 174.600 -0.139 0.000 1.115 122 S CA -0.661 57.572 58.200 0.055 0.000 0.965 122 S CB 2.023 65.249 63.200 0.042 0.000 1.145 122 S HN 0.279 nan 8.310 nan 0.000 0.532 123 F N 1.088 121.057 119.950 0.032 0.000 2.551 123 F HA 0.453 4.980 4.527 -0.000 0.000 0.316 123 F C 0.152 175.949 175.800 -0.005 0.000 1.089 123 F CA -0.827 57.191 58.000 0.030 0.000 0.915 123 F CB 1.682 40.696 39.000 0.023 0.000 1.186 123 F HN 0.779 nan 8.300 nan 0.000 0.456 124 D N 1.193 121.664 120.400 0.118 0.000 2.451 124 D HA 0.394 5.034 4.640 -0.000 0.000 0.259 124 D C 1.173 177.512 176.300 0.066 0.000 1.201 124 D CA -0.285 53.746 54.000 0.051 0.000 1.028 124 D CB 0.392 41.184 40.800 -0.012 0.000 1.095 124 D HN 0.547 nan 8.370 nan 0.000 0.539 125 A N 0.029 122.865 122.820 0.027 0.000 1.958 125 A HA -0.053 4.267 4.320 -0.000 0.000 0.221 125 A C 1.995 179.595 177.584 0.027 0.000 1.178 125 A CA 2.474 54.522 52.037 0.018 0.000 0.642 125 A CB -1.241 17.761 19.000 0.003 0.000 0.816 125 A HN 0.770 nan 8.150 nan 0.000 0.453 126 A N -2.060 120.780 122.820 0.033 0.000 2.415 126 A HA 0.463 4.783 4.320 -0.000 0.000 0.248 126 A C 1.550 179.179 177.584 0.075 0.000 1.299 126 A CA 0.955 53.015 52.037 0.038 0.000 0.899 126 A CB -0.976 18.036 19.000 0.021 0.000 0.997 126 A HN 1.968 nan 8.150 nan 0.000 0.506 127 G N -1.290 107.585 108.800 0.124 0.000 2.147 127 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.244 127 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.244 127 G C 0.567 175.668 174.900 0.335 0.000 1.005 127 G CA 0.169 45.401 45.100 0.219 0.000 0.713 127 G HN 1.417 nan 8.290 nan 0.000 0.515 128 G N 0.134 109.059 108.800 0.207 0.000 2.332 128 G HA2 0.563 4.523 3.960 -0.000 0.000 0.310 128 G HA3 0.563 4.523 3.960 -0.000 0.000 0.310 128 G C 0.694 175.559 174.900 -0.059 0.000 1.123 128 G CA -0.224 44.929 45.100 0.089 0.000 0.873 128 G HN 0.822 nan 8.290 nan 0.000 0.460 129 W N 1.410 122.544 121.300 -0.276 0.000 2.141 129 W HA 0.562 5.222 4.660 -0.000 0.000 0.354 129 W C -0.599 175.670 176.519 -0.417 0.000 1.297 129 W CA -1.272 55.623 57.345 -0.750 0.000 1.380 129 W CB 0.458 29.488 29.460 -0.717 0.000 1.168 129 W HN 0.482 nan 8.180 nan 0.000 0.639 130 N N 0.917 119.454 118.700 -0.271 0.000 2.493 130 N HA 0.315 5.055 4.740 -0.000 0.000 0.279 130 N C -1.611 173.878 175.510 -0.036 0.000 1.082 130 N CA -0.591 52.307 53.050 -0.255 0.000 0.963 130 N CB 1.844 40.190 38.487 -0.235 0.000 1.627 130 N HN 0.321 nan 8.380 nan 0.000 0.499 131 I N 2.096 122.675 120.570 0.016 0.000 2.365 131 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 131 I C -0.051 176.063 176.117 -0.005 0.000 1.004 131 I CA -0.539 60.810 61.300 0.082 0.000 1.311 131 I CB 1.297 39.398 38.000 0.168 0.000 1.401 131 I HN 0.390 nan 8.210 nan 0.000 0.491 132 E N 5.996 126.192 120.200 -0.007 0.000 2.152 132 E HA 0.163 4.512 4.350 -0.000 0.000 0.285 132 E C -0.051 176.509 176.600 -0.066 0.000 1.043 132 E CA 0.024 56.388 56.400 -0.060 0.000 0.839 132 E CB 1.050 30.709 29.700 -0.069 0.000 1.069 132 E HN 0.520 nan 8.360 nan 0.000 0.399 133 E N 1.580 121.728 120.200 -0.086 0.000 2.498 133 E HA 0.035 4.385 4.350 -0.000 0.000 0.203 133 E C 0.719 177.260 176.600 -0.100 0.000 1.013 133 E CA 0.011 56.368 56.400 -0.070 0.000 0.927 133 E CB 0.507 30.176 29.700 -0.052 0.000 1.012 133 E HN 0.406 nan 8.360 nan 0.000 0.482 134 E N -0.057 120.031 120.200 -0.187 0.000 2.435 134 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 134 E C 1.189 177.575 176.600 -0.356 0.000 1.029 134 E CA 0.557 56.782 56.400 -0.292 0.000 0.865 134 E CB 0.373 29.793 29.700 -0.466 0.000 0.833 134 E HN 0.389 nan 8.360 nan 0.000 0.510 135 G N 0.712 109.359 108.800 -0.255 0.000 2.258 135 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 135 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 135 G C 0.021 174.767 174.900 -0.256 0.000 1.006 135 G CA 0.496 45.495 45.100 -0.168 0.000 0.620 135 G HN 0.339 nan 8.290 nan 0.000 0.511 136 Y N -1.469 118.641 120.300 -0.317 0.000 2.677 136 Y HA 0.905 5.455 4.550 -0.000 0.000 0.334 136 Y C -0.441 175.389 175.900 -0.118 0.000 1.154 136 Y CA -1.104 56.856 58.100 -0.233 0.000 1.070 136 Y CB 1.286 39.542 38.460 -0.340 0.000 1.294 136 Y HN 0.474 nan 8.280 nan 0.000 0.475 137 Q N 1.068 120.967 119.800 0.164 0.000 2.702 137 Q HA 0.802 5.142 4.340 -0.000 0.000 0.289 137 Q C -2.186 173.884 176.000 0.117 0.000 0.923 137 Q CA -0.143 55.719 55.803 0.098 0.000 0.787 137 Q CB 2.243 30.998 28.738 0.029 0.000 1.476 137 Q HN 1.427 nan 8.270 nan 0.000 0.402 138 A N 0.820 123.692 122.820 0.086 0.000 2.566 138 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 138 A C -1.405 176.210 177.584 0.051 0.000 1.059 138 A CA 0.021 52.102 52.037 0.074 0.000 0.691 138 A CB 1.082 20.128 19.000 0.075 0.000 1.282 138 A HN 1.414 nan 8.150 nan 0.000 0.401 139 V N -0.843 119.100 119.914 0.048 0.000 3.040 139 V HA 1.043 5.162 4.120 -0.000 0.000 0.312 139 V C 0.360 176.471 176.094 0.028 0.000 1.115 139 V CA 0.050 62.370 62.300 0.034 0.000 0.998 139 V CB 0.967 32.812 31.823 0.037 0.000 1.042 139 V HN 2.962 nan 8.190 nan 0.000 0.433 140 G N 2.051 110.861 108.800 0.017 0.000 2.498 140 G HA2 0.073 4.032 3.960 -0.000 0.000 0.651 140 G HA3 0.073 4.032 3.960 -0.000 0.000 0.651 140 G C 0.547 175.461 174.900 0.022 0.000 1.284 140 G CA 0.402 45.513 45.100 0.018 0.000 0.950 140 G HN 2.254 nan 8.290 nan 0.000 0.511 141 S N -1.129 114.591 115.700 0.033 0.000 2.382 141 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 141 S C 2.261 176.918 174.600 0.095 0.000 1.027 141 S CA 2.028 60.256 58.200 0.048 0.000 0.991 141 S CB -0.222 63.010 63.200 0.053 0.000 0.823 141 S HN 2.159 nan 8.310 nan 0.000 0.469 142 G N 1.361 110.239 108.800 0.130 0.000 3.181 142 G HA2 0.186 4.145 3.960 -0.000 0.000 0.219 142 G HA3 0.186 4.145 3.960 -0.000 0.000 0.219 142 G C 1.303 176.296 174.900 0.155 0.000 1.182 142 G CA 0.407 45.662 45.100 0.259 0.000 0.791 142 G HN 0.663 nan 8.290 nan 0.000 0.537 143 S N 0.191 115.914 115.700 0.038 0.000 2.382 143 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 143 S C 2.184 176.757 174.600 -0.044 0.000 1.027 143 S CA 0.442 58.649 58.200 0.011 0.000 0.991 143 S CB -0.260 62.940 63.200 -0.001 0.000 0.823 143 S HN 0.230 nan 8.310 nan 0.000 0.469 144 L N -0.407 120.698 121.223 -0.196 0.000 2.056 144 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 144 L C 2.516 179.229 176.870 -0.262 0.000 1.078 144 L CA 1.669 56.324 54.840 -0.308 0.000 0.749 144 L CB -0.826 40.904 42.059 -0.547 0.000 0.901 144 L HN 0.338 nan 8.230 nan 0.000 0.433 145 F N 0.036 119.989 119.950 0.006 0.000 2.186 145 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 145 F C 2.660 178.459 175.800 -0.001 0.000 1.090 145 F CA 0.963 58.963 58.000 0.000 0.000 1.307 145 F CB -1.126 37.870 39.000 -0.008 0.000 1.019 145 F HN 0.014 nan 8.300 nan 0.000 0.489 146 A N 0.296 123.220 122.820 0.172 0.000 1.877 146 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 146 A C 2.252 179.851 177.584 0.025 0.000 1.186 146 A CA 1.630 53.724 52.037 0.095 0.000 0.620 146 A CB -0.683 18.369 19.000 0.087 0.000 0.822 146 A HN 0.306 nan 8.150 nan 0.000 0.443 147 K N -0.218 120.201 120.400 0.033 0.000 2.097 147 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 147 K C 2.257 178.855 176.600 -0.005 0.000 1.049 147 K CA 1.430 57.743 56.287 0.044 0.000 0.933 147 K CB -0.152 32.424 32.500 0.127 0.000 0.717 147 K HN 0.417 nan 8.250 nan 0.000 0.442 148 S N 0.140 115.850 115.700 0.016 0.000 2.428 148 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 148 S C 1.906 176.507 174.600 0.001 0.000 1.014 148 S CA 1.087 59.301 58.200 0.023 0.000 0.957 148 S CB -0.023 63.203 63.200 0.043 0.000 0.784 148 S HN 0.320 nan 8.310 nan 0.000 0.499 149 S N 1.386 117.084 115.700 -0.004 0.000 2.362 149 S HA 0.037 4.507 4.470 -0.000 0.000 0.221 149 S C 1.923 176.468 174.600 -0.092 0.000 1.032 149 S CA 0.818 59.012 58.200 -0.009 0.000 0.973 149 S CB -0.300 62.919 63.200 0.031 0.000 0.849 149 S HN 0.426 nan 8.310 nan 0.000 0.465 150 M N 1.100 120.564 119.600 -0.227 0.000 2.149 150 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 150 M C 2.331 178.349 176.300 -0.469 0.000 1.064 150 M CA 1.626 56.654 55.300 -0.454 0.000 1.102 150 M CB -0.422 31.649 32.600 -0.881 0.000 1.369 150 M HN 0.328 nan 8.290 nan 0.000 0.408 151 K N 0.509 120.681 120.400 -0.381 0.000 2.089 151 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 151 K C 1.805 178.421 176.600 0.026 0.000 1.048 151 K CA 1.410 57.660 56.287 -0.062 0.000 0.926 151 K CB 0.130 32.668 32.500 0.063 0.000 0.714 151 K HN 0.173 nan 8.250 nan 0.000 0.448 152 K N -0.060 120.340 120.400 -0.001 0.000 2.262 152 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 152 K C 1.858 178.479 176.600 0.035 0.000 1.049 152 K CA 0.652 56.956 56.287 0.029 0.000 0.979 152 K CB 0.313 32.828 32.500 0.023 0.000 0.773 152 K HN 0.254 nan 8.250 nan 0.000 0.474 153 L N -0.640 120.597 121.223 0.023 0.000 2.590 153 L HA 0.081 4.421 4.340 -0.000 0.000 0.227 153 L C 2.012 178.936 176.870 0.091 0.000 1.099 153 L CA 0.006 54.870 54.840 0.039 0.000 0.872 153 L CB -0.220 41.853 42.059 0.023 0.000 1.088 153 L HN -0.028 nan 8.230 nan 0.000 0.479 154 Y N 1.901 122.175 120.300 -0.044 0.000 2.224 154 Y HA -0.283 4.267 4.550 -0.000 0.000 0.289 154 Y C 2.858 178.786 175.900 0.047 0.000 1.146 154 Y CA 1.149 59.255 58.100 0.010 0.000 1.182 154 Y CB -0.362 38.137 38.460 0.064 0.000 0.983 154 Y HN 0.289 nan 8.280 nan 0.000 0.524 155 S N -0.268 115.446 115.700 0.024 0.000 2.413 155 S HA -0.350 4.119 4.470 -0.000 0.000 0.237 155 S C 1.599 176.142 174.600 -0.095 0.000 1.044 155 S CA 1.883 60.050 58.200 -0.056 0.000 1.024 155 S CB -0.776 62.429 63.200 0.008 0.000 0.829 155 S HN 0.713 nan 8.310 nan 0.000 0.475 156 Q N 0.475 120.238 119.800 -0.062 0.000 2.444 156 Q HA 0.265 4.604 4.340 -0.000 0.000 0.206 156 Q C -0.434 175.522 176.000 -0.072 0.000 0.948 156 Q CA 0.023 55.795 55.803 -0.051 0.000 0.946 156 Q CB 0.157 28.882 28.738 -0.021 0.000 1.027 156 Q HN 0.393 nan 8.270 nan 0.000 0.513 157 V N 1.708 121.540 119.914 -0.138 0.000 2.408 157 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 157 V C 0.991 177.029 176.094 -0.094 0.000 1.047 157 V CA 0.625 62.860 62.300 -0.108 0.000 0.937 157 V CB 1.064 32.825 31.823 -0.105 0.000 0.999 157 V HN 0.385 nan 8.190 nan 0.000 0.472 158 T N -0.465 114.064 114.554 -0.041 0.000 2.980 158 T HA 0.217 4.567 4.350 -0.000 0.000 0.252 158 T C 0.188 174.901 174.700 0.022 0.000 0.962 158 T CA 0.145 62.237 62.100 -0.014 0.000 0.932 158 T CB 0.464 69.318 68.868 -0.023 0.000 1.188 158 T HN 0.649 nan 8.240 nan 0.000 0.500 159 D N -0.113 120.269 120.400 -0.030 0.000 2.744 159 D HA 0.441 5.081 4.640 -0.000 0.000 0.304 159 D C 1.354 177.389 176.300 -0.442 0.000 1.179 159 D CA -0.262 53.686 54.000 -0.087 0.000 1.024 159 D CB 0.718 41.469 40.800 -0.081 0.000 1.453 159 D HN 0.042 nan 8.370 nan 0.000 0.529 160 G N -0.748 107.584 108.800 -0.781 0.000 2.443 160 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 160 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 160 G C 0.973 175.558 174.900 -0.525 0.000 1.131 160 G CA 0.694 45.024 45.100 -1.283 0.000 0.775 160 G HN 0.540 nan 8.290 nan 0.000 0.547 161 D N 0.775 120.999 120.400 -0.294 0.000 2.123 161 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 161 D C 2.915 179.139 176.300 -0.127 0.000 0.976 161 D CA 1.434 55.335 54.000 -0.165 0.000 0.831 161 D CB 0.036 40.771 40.800 -0.110 0.000 0.974 161 D HN 0.403 nan 8.370 nan 0.000 0.469 162 S N -0.241 115.387 115.700 -0.121 0.000 2.368 162 S HA -0.049 4.420 4.470 -0.000 0.000 0.224 162 S C 2.310 176.882 174.600 -0.046 0.000 1.029 162 S CA 1.338 59.496 58.200 -0.070 0.000 0.988 162 S CB -0.921 62.245 63.200 -0.056 0.000 0.838 162 S HN 0.219 nan 8.310 nan 0.000 0.462 163 G N 2.198 110.953 108.800 -0.076 0.000 2.469 163 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 163 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 163 G C 1.407 176.325 174.900 0.030 0.000 1.150 163 G CA 0.987 46.100 45.100 0.023 0.000 0.763 163 G HN 0.448 nan 8.290 nan 0.000 0.561 164 L N -0.029 121.170 121.223 -0.039 0.000 2.046 164 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 164 L C 2.943 179.817 176.870 0.007 0.000 1.077 164 L CA 1.597 56.433 54.840 -0.007 0.000 0.747 164 L CB -0.376 41.659 42.059 -0.040 0.000 0.896 164 L HN 0.288 nan 8.230 nan 0.000 0.432 165 R N -0.664 119.830 120.500 -0.009 0.000 2.062 165 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 165 R C 2.190 178.501 176.300 0.018 0.000 1.136 165 R CA 1.738 57.836 56.100 -0.003 0.000 0.948 165 R CB -0.258 30.030 30.300 -0.020 0.000 0.845 165 R HN 0.199 nan 8.270 nan 0.000 0.430 166 V N 1.474 121.406 119.914 0.029 0.000 2.250 166 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 166 V C 2.565 178.692 176.094 0.056 0.000 1.060 166 V CA 2.141 64.469 62.300 0.048 0.000 1.030 166 V CB -0.966 30.907 31.823 0.083 0.000 0.643 166 V HN 0.587 nan 8.190 nan 0.000 0.445 167 A N -0.480 122.384 122.820 0.072 0.000 1.892 167 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 167 A C 2.386 180.013 177.584 0.073 0.000 1.188 167 A CA 2.495 54.577 52.037 0.076 0.000 0.631 167 A CB -0.864 18.190 19.000 0.089 0.000 0.822 167 A HN 0.362 nan 8.150 nan 0.000 0.447 168 V N -0.299 119.655 119.914 0.067 0.000 2.427 168 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 168 V C 2.490 178.645 176.094 0.103 0.000 1.051 168 V CA 2.301 64.650 62.300 0.083 0.000 1.048 168 V CB -0.597 31.267 31.823 0.068 0.000 0.666 168 V HN 0.783 nan 8.190 nan 0.000 0.456 169 E N 0.173 120.417 120.200 0.073 0.000 2.072 169 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 169 E C 2.277 178.953 176.600 0.128 0.000 0.982 169 E CA 1.147 57.599 56.400 0.086 0.000 0.803 169 E CB -0.246 29.473 29.700 0.031 0.000 0.755 169 E HN 0.545 nan 8.360 nan 0.000 0.453 170 A N 1.233 124.102 122.820 0.082 0.000 1.892 170 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 170 A C 2.207 179.848 177.584 0.095 0.000 1.188 170 A CA 1.290 53.370 52.037 0.072 0.000 0.631 170 A CB -0.795 18.224 19.000 0.031 0.000 0.822 170 A HN 0.353 nan 8.150 nan 0.000 0.447 171 L N -2.232 119.052 121.223 0.101 0.000 2.191 171 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 171 L C 2.551 179.481 176.870 0.099 0.000 1.103 171 L CA 1.675 56.571 54.840 0.094 0.000 0.769 171 L CB -0.495 41.620 42.059 0.094 0.000 0.908 171 L HN 0.663 nan 8.230 nan 0.000 0.438 172 Y N 0.860 121.172 120.300 0.020 0.000 2.220 172 Y HA -0.245 4.305 4.550 -0.000 0.000 0.291 172 Y C 2.327 178.221 175.900 -0.011 0.000 1.129 172 Y CA 1.577 59.680 58.100 0.005 0.000 1.161 172 Y CB -0.016 38.451 38.460 0.011 0.000 0.997 172 Y HN 0.172 nan 8.280 nan 0.000 0.522 173 D N 0.109 120.584 120.400 0.125 0.000 2.178 173 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 173 D C 2.184 178.445 176.300 -0.064 0.000 0.980 173 D CA 1.286 55.303 54.000 0.029 0.000 0.842 173 D CB -0.325 40.533 40.800 0.097 0.000 0.948 173 D HN 0.507 nan 8.370 nan 0.000 0.472 174 A N 0.932 123.752 122.820 0.000 0.000 1.898 174 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 174 A C 2.278 179.799 177.584 -0.105 0.000 1.181 174 A CA 1.794 53.851 52.037 0.033 0.000 0.620 174 A CB -0.492 18.569 19.000 0.101 0.000 0.819 174 A HN 0.218 nan 8.150 nan 0.000 0.442 175 A N -0.582 122.149 122.820 -0.149 0.000 2.066 175 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 175 A C 1.772 179.185 177.584 -0.285 0.000 1.157 175 A CA 1.805 53.724 52.037 -0.196 0.000 0.670 175 A CB -0.429 18.448 19.000 -0.205 0.000 0.804 175 A HN 0.454 nan 8.150 nan 0.000 0.453 176 D N -0.273 119.911 120.400 -0.360 0.000 2.234 176 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 176 D C 0.780 176.870 176.300 -0.349 0.000 0.962 176 D CA 1.102 54.882 54.000 -0.367 0.000 0.855 176 D CB 0.019 40.607 40.800 -0.354 0.000 0.951 176 D HN 0.392 nan 8.370 nan 0.000 0.500 177 D N -0.722 119.375 120.400 -0.505 0.000 2.441 177 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 177 D C -0.413 175.510 176.300 -0.628 0.000 1.102 177 D CA 0.014 53.570 54.000 -0.739 0.000 0.840 177 D CB 0.885 40.817 40.800 -1.446 0.000 0.990 177 D HN 0.184 nan 8.370 nan 0.000 0.505 178 D N -0.355 119.816 120.400 -0.381 0.000 2.629 178 D HA 0.125 4.765 4.640 -0.000 0.000 0.250 178 D C 0.960 177.207 176.300 -0.088 0.000 1.126 178 D CA -0.465 53.462 54.000 -0.121 0.000 0.852 178 D CB 1.597 42.432 40.800 0.060 0.000 1.335 178 D HN -0.208 nan 8.370 nan 0.000 0.518 179 S N 2.112 117.781 115.700 -0.052 0.000 2.527 179 S HA 0.092 4.561 4.470 -0.000 0.000 0.222 179 S C 1.633 176.214 174.600 -0.033 0.000 0.985 179 S CA 0.370 58.539 58.200 -0.052 0.000 0.921 179 S CB 0.254 63.429 63.200 -0.041 0.000 0.772 179 S HN 0.431 nan 8.310 nan 0.000 0.529 180 A N 0.961 123.774 122.820 -0.012 0.000 2.178 180 A HA 0.338 4.658 4.320 -0.000 0.000 0.211 180 A C 0.953 178.534 177.584 -0.007 0.000 1.157 180 A CA 0.247 52.281 52.037 -0.004 0.000 0.780 180 A CB -0.213 18.794 19.000 0.012 0.000 0.828 180 A HN 0.425 nan 8.150 nan 0.000 0.476 181 T N 0.681 115.227 114.554 -0.015 0.000 2.767 181 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 181 T C 0.361 175.033 174.700 -0.046 0.000 0.973 181 T CA 0.022 62.111 62.100 -0.017 0.000 0.996 181 T CB 1.469 70.335 68.868 -0.004 0.000 0.927 181 T HN 0.323 nan 8.240 nan 0.000 0.456 182 G N 1.645 110.420 108.800 -0.040 0.000 2.395 182 G HA2 0.557 4.517 3.960 -0.000 0.000 0.283 182 G HA3 0.557 4.517 3.960 -0.000 0.000 0.283 182 G C 0.421 175.280 174.900 -0.069 0.000 1.178 182 G CA -0.578 44.487 45.100 -0.058 0.000 0.837 182 G HN 0.852 nan 8.290 nan 0.000 0.518 183 G N 0.800 109.541 108.800 -0.099 0.000 2.532 183 G HA2 0.595 4.554 3.960 -0.000 0.000 0.291 183 G HA3 0.595 4.554 3.960 -0.000 0.000 0.291 183 G C -2.571 172.279 174.900 -0.083 0.000 1.349 183 G CA -1.138 43.905 45.100 -0.095 0.000 1.038 183 G HN 0.515 nan 8.290 nan 0.000 0.518 184 P HA 0.167 nan 4.420 nan 0.000 0.276 184 P C -0.935 176.186 177.300 -0.299 0.000 1.264 184 P CA -0.153 62.809 63.100 -0.230 0.000 0.769 184 P CB 0.920 32.581 31.700 -0.065 0.000 0.840 185 D N 3.616 123.772 120.400 -0.405 0.000 2.374 185 D HA 0.062 4.701 4.640 -0.000 0.000 0.240 185 D C 1.044 177.134 176.300 -0.351 0.000 1.229 185 D CA 0.011 53.837 54.000 -0.291 0.000 0.895 185 D CB 0.419 41.094 40.800 -0.207 0.000 1.046 185 D HN 0.236 nan 8.370 nan 0.000 0.498 186 L N 3.072 124.172 121.223 -0.205 0.000 2.156 186 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 186 L C 2.273 179.120 176.870 -0.037 0.000 1.095 186 L CA 0.324 55.106 54.840 -0.097 0.000 0.770 186 L CB -0.130 41.927 42.059 -0.003 0.000 0.914 186 L HN 0.311 nan 8.230 nan 0.000 0.439 187 V N -0.016 119.870 119.914 -0.046 0.000 2.295 187 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 187 V C 2.435 178.519 176.094 -0.016 0.000 1.049 187 V CA 1.783 64.071 62.300 -0.021 0.000 1.024 187 V CB -0.547 31.262 31.823 -0.025 0.000 0.648 187 V HN 0.411 nan 8.190 nan 0.000 0.447 188 R N -0.522 119.954 120.500 -0.040 0.000 2.280 188 R HA 0.220 4.560 4.340 -0.000 0.000 0.195 188 R C 1.434 177.734 176.300 -0.000 0.000 0.935 188 R CA 0.614 56.700 56.100 -0.024 0.000 1.033 188 R CB 0.278 30.555 30.300 -0.038 0.000 0.964 188 R HN 0.607 nan 8.270 nan 0.000 0.489 189 G N 1.908 110.700 108.800 -0.013 0.000 2.272 189 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.280 189 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.280 189 G C -0.103 174.885 174.900 0.147 0.000 1.067 189 G CA 0.016 45.200 45.100 0.141 0.000 0.902 189 G HN 0.238 nan 8.290 nan 0.000 0.500 190 I N -0.294 120.170 120.570 -0.176 0.000 2.389 190 I HA 0.658 4.828 4.170 -0.000 0.000 0.288 190 I C -0.076 175.845 176.117 -0.327 0.000 0.999 190 I CA -0.935 60.318 61.300 -0.077 0.000 1.129 190 I CB 1.072 39.028 38.000 -0.073 0.000 1.288 190 I HN -0.027 nan 8.210 nan 0.000 0.444 191 F N 5.662 125.619 119.950 0.012 0.000 2.618 191 F HA 0.633 5.160 4.527 -0.000 0.000 0.332 191 F C -2.293 173.514 175.800 0.012 0.000 1.061 191 F CA -2.735 55.275 58.000 0.017 0.000 0.974 191 F CB 0.507 39.517 39.000 0.016 0.000 1.310 191 F HN 0.184 nan 8.300 nan 0.000 0.491 192 P HA 0.156 nan 4.420 nan 0.000 0.269 192 P C -0.543 176.814 177.300 0.096 0.000 1.215 192 P CA -0.291 62.877 63.100 0.113 0.000 0.780 192 P CB 0.351 32.116 31.700 0.108 0.000 0.898 193 T N -0.941 113.640 114.554 0.045 0.000 2.909 193 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 193 T C -0.295 174.417 174.700 0.019 0.000 1.002 193 T CA -0.642 61.467 62.100 0.016 0.000 1.074 193 T CB 1.054 69.898 68.868 -0.040 0.000 0.984 193 T HN 0.471 nan 8.240 nan 0.000 0.495 194 A N 1.616 124.447 122.820 0.019 0.000 2.566 194 A HA 0.822 5.142 4.320 -0.000 0.000 0.292 194 A C -1.166 176.438 177.584 0.033 0.000 1.112 194 A CA -0.867 51.190 52.037 0.033 0.000 0.707 194 A CB 1.908 20.934 19.000 0.042 0.000 1.302 194 A HN 0.920 nan 8.150 nan 0.000 0.409 195 V N 1.402 121.349 119.914 0.056 0.000 2.733 195 V HA 0.442 4.561 4.120 -0.000 0.000 0.306 195 V C -0.950 175.202 176.094 0.096 0.000 1.084 195 V CA -0.208 62.132 62.300 0.066 0.000 0.905 195 V CB 1.740 33.608 31.823 0.075 0.000 1.010 195 V HN 0.745 nan 8.190 nan 0.000 0.424 196 I N 5.564 126.191 120.570 0.095 0.000 2.433 196 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 196 I C -0.846 175.348 176.117 0.128 0.000 1.001 196 I CA -0.546 60.840 61.300 0.143 0.000 1.119 196 I CB 2.020 40.099 38.000 0.132 0.000 1.289 196 I HN 0.449 nan 8.210 nan 0.000 0.438 197 I N 6.010 126.675 120.570 0.159 0.000 2.406 197 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 197 I C -0.602 175.541 176.117 0.044 0.000 0.999 197 I CA -0.462 60.901 61.300 0.105 0.000 1.124 197 I CB 1.680 39.779 38.000 0.165 0.000 1.289 197 I HN 0.577 nan 8.210 nan 0.000 0.441 198 D N 4.890 125.218 120.400 -0.120 0.000 2.732 198 D HA 0.373 5.013 4.640 -0.000 0.000 0.292 198 D C 0.598 176.411 176.300 -0.813 0.000 1.135 198 D CA -0.679 53.105 54.000 -0.360 0.000 1.071 198 D CB 1.790 42.543 40.800 -0.078 0.000 1.457 198 D HN 0.412 nan 8.370 nan 0.000 0.547 199 A N 0.204 122.487 122.820 -0.895 0.000 1.940 199 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 199 A C 1.522 179.067 177.584 -0.065 0.000 1.176 199 A CA 2.158 53.827 52.037 -0.613 0.000 0.631 199 A CB -0.863 18.057 19.000 -0.133 0.000 0.814 199 A HN 0.588 nan 8.150 nan 0.000 0.446 200 D N -1.315 119.044 120.400 -0.068 0.000 2.144 200 D HA 0.324 4.964 4.640 -0.000 0.000 0.199 200 D C 1.165 177.439 176.300 -0.043 0.000 0.984 200 D CA 1.804 55.803 54.000 -0.002 0.000 0.834 200 D CB -0.018 40.769 40.800 -0.021 0.000 0.955 200 D HN 0.689 nan 8.370 nan 0.000 0.465 201 G N -1.584 107.143 108.800 -0.122 0.000 2.359 201 G HA2 0.422 4.382 3.960 -0.000 0.000 0.293 201 G HA3 0.422 4.382 3.960 -0.000 0.000 0.293 201 G C -1.630 173.157 174.900 -0.188 0.000 1.300 201 G CA -0.395 44.501 45.100 -0.341 0.000 0.888 201 G HN 0.266 nan 8.290 nan 0.000 0.541 202 A N -0.515 122.188 122.820 -0.196 0.000 2.276 202 A HA 0.768 5.088 4.320 -0.000 0.000 0.300 202 A C -0.045 177.517 177.584 -0.036 0.000 1.235 202 A CA -0.315 51.690 52.037 -0.055 0.000 0.867 202 A CB 0.742 19.733 19.000 -0.015 0.000 1.137 202 A HN 1.779 nan 8.150 nan 0.000 0.527 203 V N 2.486 122.400 119.914 -0.001 0.000 2.789 203 V HA 0.315 4.435 4.120 -0.000 0.000 0.311 203 V C -0.519 175.587 176.094 0.021 0.000 1.073 203 V CA -1.098 61.203 62.300 0.003 0.000 0.921 203 V CB 2.022 33.843 31.823 -0.002 0.000 1.009 203 V HN 0.859 nan 8.190 nan 0.000 0.426 204 D N 2.070 122.480 120.400 0.018 0.000 2.390 204 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 204 D C -0.201 176.106 176.300 0.011 0.000 1.144 204 D CA 0.134 54.145 54.000 0.019 0.000 0.880 204 D CB 2.118 42.929 40.800 0.018 0.000 1.182 204 D HN 0.298 nan 8.370 nan 0.000 0.451 205 V N 5.038 124.959 119.914 0.012 0.000 2.555 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.286 205 V C -1.863 174.225 176.094 -0.009 0.000 1.044 205 V CA -1.277 61.024 62.300 0.001 0.000 1.026 205 V CB 0.740 32.565 31.823 0.004 0.000 0.981 205 V HN 0.416 nan 8.190 nan 0.000 0.480 206 P HA 0.132 nan 4.420 nan 0.000 0.271 206 P C 0.786 178.055 177.300 -0.051 0.000 1.216 206 P CA -0.284 62.799 63.100 -0.029 0.000 0.771 206 P CB 0.638 32.318 31.700 -0.034 0.000 0.864 207 E N 1.946 122.115 120.200 -0.052 0.000 2.160 207 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 207 E C 1.111 177.587 176.600 -0.208 0.000 0.991 207 E CA 1.775 58.119 56.400 -0.093 0.000 0.810 207 E CB -0.446 29.232 29.700 -0.036 0.000 0.742 207 E HN 0.348 nan 8.360 nan 0.000 0.466 208 S N 1.029 116.633 115.700 -0.159 0.000 2.369 208 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 208 S C 1.950 176.439 174.600 -0.184 0.000 1.043 208 S CA 1.352 59.447 58.200 -0.174 0.000 1.074 208 S CB -0.529 62.609 63.200 -0.103 0.000 0.962 208 S HN 0.233 nan 8.310 nan 0.000 0.433 209 R N 0.909 121.332 120.500 -0.129 0.000 2.127 209 R HA 0.059 4.399 4.340 -0.000 0.000 0.238 209 R C 2.096 178.322 176.300 -0.122 0.000 1.134 209 R CA 1.170 57.207 56.100 -0.105 0.000 0.975 209 R CB -0.748 29.510 30.300 -0.071 0.000 0.865 209 R HN 0.506 nan 8.270 nan 0.000 0.447 210 I N -0.160 120.318 120.570 -0.153 0.000 2.296 210 I HA -0.146 4.023 4.170 -0.000 0.000 0.242 210 I C 2.484 178.446 176.117 -0.258 0.000 1.087 210 I CA 1.005 62.226 61.300 -0.133 0.000 1.393 210 I CB -0.424 37.540 38.000 -0.059 0.000 1.093 210 I HN 0.058 nan 8.210 nan 0.000 0.421 211 A N 0.673 123.101 122.820 -0.653 0.000 1.884 211 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 211 A C 2.171 179.555 177.584 -0.333 0.000 1.197 211 A CA 2.342 53.785 52.037 -0.991 0.000 0.637 211 A CB -0.928 17.357 19.000 -1.191 0.000 0.827 211 A HN 0.482 nan 8.150 nan 0.000 0.450 212 E N -0.441 119.619 120.200 -0.233 0.000 2.086 212 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 212 E C 1.994 178.546 176.600 -0.079 0.000 1.027 212 E CA 1.712 58.039 56.400 -0.120 0.000 0.830 212 E CB -0.402 29.238 29.700 -0.100 0.000 0.751 212 E HN 0.696 nan 8.360 nan 0.000 0.456 213 L N 0.242 121.421 121.223 -0.074 0.000 2.109 213 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 213 L C 2.616 179.476 176.870 -0.018 0.000 1.086 213 L CA 0.658 55.472 54.840 -0.043 0.000 0.760 213 L CB -0.615 41.424 42.059 -0.034 0.000 0.910 213 L HN 0.135 nan 8.230 nan 0.000 0.437 214 A N 0.687 123.533 122.820 0.043 0.000 1.859 214 A HA -0.289 4.030 4.320 -0.000 0.000 0.218 214 A C 2.430 180.044 177.584 0.050 0.000 1.209 214 A CA 2.134 54.247 52.037 0.127 0.000 0.639 214 A CB -0.749 18.507 19.000 0.426 0.000 0.835 214 A HN 0.294 nan 8.150 nan 0.000 0.450 215 R N -0.953 119.601 120.500 0.090 0.000 2.096 215 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 215 R C 2.525 178.816 176.300 -0.016 0.000 1.139 215 R CA 1.464 57.593 56.100 0.048 0.000 0.952 215 R CB -0.558 29.774 30.300 0.053 0.000 0.854 215 R HN 0.572 nan 8.270 nan 0.000 0.436 216 A N 0.936 123.736 122.820 -0.033 0.000 1.908 216 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 216 A C 2.144 179.674 177.584 -0.090 0.000 1.181 216 A CA 1.459 53.464 52.037 -0.052 0.000 0.627 216 A CB -0.524 18.446 19.000 -0.049 0.000 0.818 216 A HN 0.242 nan 8.150 nan 0.000 0.445 217 I N -0.687 119.803 120.570 -0.133 0.000 2.179 217 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 217 I C 2.334 178.270 176.117 -0.302 0.000 1.088 217 I CA 1.439 62.596 61.300 -0.237 0.000 1.357 217 I CB -0.229 37.554 38.000 -0.362 0.000 1.051 217 I HN 0.311 nan 8.210 nan 0.000 0.409 218 I N 0.383 120.779 120.570 -0.290 0.000 2.179 218 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 218 I C 2.397 178.457 176.117 -0.094 0.000 1.088 218 I CA 1.565 62.735 61.300 -0.215 0.000 1.357 218 I CB -0.331 37.633 38.000 -0.060 0.000 1.051 218 I HN 0.219 nan 8.210 nan 0.000 0.409 219 E N 0.114 120.276 120.200 -0.065 0.000 2.106 219 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 219 E C 2.216 178.792 176.600 -0.041 0.000 0.984 219 E CA 1.578 57.957 56.400 -0.035 0.000 0.806 219 E CB -0.221 29.466 29.700 -0.023 0.000 0.750 219 E HN 0.506 nan 8.360 nan 0.000 0.458 220 S N 0.971 116.634 115.700 -0.062 0.000 2.474 220 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 220 S C 1.637 176.213 174.600 -0.041 0.000 0.997 220 S CA 0.473 58.643 58.200 -0.049 0.000 0.949 220 S CB -0.093 63.072 63.200 -0.058 0.000 0.766 220 S HN 0.135 nan 8.310 nan 0.000 0.517 221 R N 1.186 121.656 120.500 -0.050 0.000 2.335 221 R HA 0.337 4.677 4.340 -0.000 0.000 0.223 221 R C -0.062 176.240 176.300 0.004 0.000 0.940 221 R CA 0.024 56.114 56.100 -0.017 0.000 1.086 221 R CB 0.070 30.366 30.300 -0.005 0.000 1.073 221 R HN 0.363 nan 8.270 nan 0.000 0.504 222 S N 0.000 115.698 115.700 -0.003 0.000 2.498 222 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 222 S CA 0.000 58.203 58.200 0.004 0.000 1.107 222 S CB 0.000 63.203 63.200 0.005 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517