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 2v8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVCTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASACR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.371 177.584 -0.356 0.000 1.274 1 A CA 0.000 51.766 52.037 -0.452 0.000 0.836 1 A CB 0.000 18.456 19.000 -0.906 0.000 0.831 2 A N 0.888 123.619 122.820 -0.149 0.000 2.359 2 A HA 0.751 5.068 4.320 -0.004 0.000 0.303 2 A C -0.603 176.959 177.584 -0.036 0.000 1.066 2 A CA -0.287 51.742 52.037 -0.015 0.000 0.730 2 A CB 1.303 20.411 19.000 0.181 0.000 1.211 2 A HN 1.030 nan 8.150 nan 0.000 0.439 3 Q N 2.385 122.172 119.800 -0.022 0.000 2.400 3 Q HA 0.454 4.792 4.340 -0.004 0.000 0.255 3 Q C -0.078 175.912 176.000 -0.016 0.000 1.008 3 Q CA -0.433 55.390 55.803 0.035 0.000 0.841 3 Q CB 0.804 29.626 28.738 0.141 0.000 1.220 3 Q HN 0.834 nan 8.270 nan 0.000 0.474 4 T N 1.247 115.795 114.554 -0.010 0.000 2.899 4 T HA 0.223 4.570 4.350 -0.004 0.000 0.295 4 T C 0.226 174.924 174.700 -0.005 0.000 1.033 4 T CA -0.157 61.937 62.100 -0.009 0.000 1.084 4 T CB 0.313 69.187 68.868 0.010 0.000 0.979 4 T HN 0.874 nan 8.240 nan 0.000 0.532 5 N N -0.388 118.315 118.700 0.004 0.000 2.714 5 N HA -0.120 4.617 4.740 -0.004 0.000 0.252 5 N C -0.013 175.501 175.510 0.007 0.000 1.014 5 N CA 0.456 53.515 53.050 0.015 0.000 0.735 5 N CB -1.453 37.045 38.487 0.018 0.000 0.924 5 N HN 1.069 nan 8.380 nan 0.000 0.540 6 A N 0.032 122.854 122.820 0.002 0.000 2.332 6 A HA 0.547 4.864 4.320 -0.004 0.000 0.258 6 A C -1.775 175.812 177.584 0.006 0.000 1.087 6 A CA -1.002 51.026 52.037 -0.016 0.000 0.802 6 A CB 0.288 19.287 19.000 -0.002 0.000 1.042 6 A HN 0.067 nan 8.150 nan 0.000 0.489 7 P HA -0.076 nan 4.420 nan 0.000 0.266 7 P C 1.006 178.290 177.300 -0.027 0.000 1.193 7 P CA -0.084 63.021 63.100 0.008 0.000 0.770 7 P CB 0.263 31.949 31.700 -0.024 0.000 0.836 8 W N 2.696 123.990 121.300 -0.009 0.000 2.342 8 W HA -0.124 4.534 4.660 -0.003 0.000 0.297 8 W C 1.266 177.758 176.519 -0.046 0.000 1.213 8 W CA 1.447 58.769 57.345 -0.037 0.000 1.251 8 W CB -1.985 27.436 29.460 -0.065 0.000 1.136 8 W HN 0.395 nan 8.180 nan 0.000 0.526 9 G N 2.088 110.267 108.800 -1.035 0.000 2.408 9 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.217 9 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.217 9 G C 1.836 176.465 174.900 -0.453 0.000 1.150 9 G CA 1.275 45.708 45.100 -1.112 0.000 0.776 9 G HN 0.278 nan 8.290 nan 0.000 0.542 10 L N 0.636 121.644 121.223 -0.358 0.000 2.017 10 L HA -0.067 4.270 4.340 -0.004 0.000 0.208 10 L C 3.425 180.095 176.870 -0.332 0.000 1.073 10 L CA 1.125 55.618 54.840 -0.578 0.000 0.745 10 L CB -0.620 40.956 42.059 -0.806 0.000 0.894 10 L HN 0.303 nan 8.230 nan 0.000 0.432 11 A N 0.240 122.998 122.820 -0.103 0.000 1.940 11 A HA -0.273 4.044 4.320 -0.004 0.000 0.219 11 A C 2.359 180.020 177.584 0.127 0.000 1.176 11 A CA 2.016 54.093 52.037 0.067 0.000 0.631 11 A CB -0.522 18.527 19.000 0.081 0.000 0.814 11 A HN 0.286 nan 8.150 nan 0.000 0.446 12 R N -0.081 120.473 120.500 0.091 0.000 2.081 12 R HA -0.029 4.308 4.340 -0.004 0.000 0.235 12 R C 1.755 178.145 176.300 0.150 0.000 1.131 12 R CA 1.433 57.620 56.100 0.146 0.000 0.960 12 R CB -0.509 29.906 30.300 0.192 0.000 0.856 12 R HN 0.450 nan 8.270 nan 0.000 0.436 13 I N 0.687 121.307 120.570 0.083 0.000 2.423 13 I HA -0.186 3.982 4.170 -0.004 0.000 0.254 13 I C 1.277 177.596 176.117 0.337 0.000 1.151 13 I CA 1.776 63.167 61.300 0.152 0.000 1.421 13 I CB -0.938 37.073 38.000 0.017 0.000 1.079 13 I HN 0.290 nan 8.210 nan 0.000 0.431 14 S N -1.953 113.982 115.700 0.391 0.000 2.601 14 S HA 0.224 4.691 4.470 -0.004 0.000 0.244 14 S C 0.545 175.493 174.600 0.581 0.000 1.001 14 S CA -0.501 57.994 58.200 0.492 0.000 0.984 14 S CB 0.291 63.804 63.200 0.522 0.000 0.842 14 S HN 0.197 nan 8.310 nan 0.000 0.474 15 S N 1.091 117.083 115.700 0.487 0.000 2.542 15 S HA 0.503 4.970 4.470 -0.004 0.000 0.293 15 S C 0.958 175.571 174.600 0.023 0.000 1.089 15 S CA -0.116 58.268 58.200 0.306 0.000 0.961 15 S CB 1.608 64.943 63.200 0.226 0.000 1.062 15 S HN 0.432 nan 8.310 nan 0.000 0.483 16 T N 0.250 114.766 114.554 -0.064 0.000 3.118 16 T HA 0.196 4.543 4.350 -0.004 0.000 0.260 16 T C 0.610 175.254 174.700 -0.093 0.000 1.139 16 T CA 0.509 62.484 62.100 -0.208 0.000 1.085 16 T CB -0.484 68.315 68.868 -0.115 0.000 0.934 16 T HN 0.710 nan 8.240 nan 0.000 0.518 17 S N 0.708 116.401 115.700 -0.012 0.000 2.564 17 S HA 0.691 5.159 4.470 -0.004 0.000 0.274 17 S C -3.329 171.294 174.600 0.039 0.000 1.124 17 S CA -1.729 56.476 58.200 0.008 0.000 0.869 17 S CB 2.443 65.655 63.200 0.021 0.000 1.105 17 S HN 0.044 nan 8.310 nan 0.000 0.472 18 P HA 0.449 nan 4.420 nan 0.000 0.274 18 P C 0.797 178.111 177.300 0.024 0.000 1.256 18 P CA 0.648 63.763 63.100 0.025 0.000 0.795 18 P CB 0.161 31.851 31.700 -0.017 0.000 1.038 19 G N -1.172 107.629 108.800 0.001 0.000 2.132 19 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.228 19 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.228 19 G C 0.162 175.089 174.900 0.045 0.000 1.000 19 G CA 0.313 45.414 45.100 0.003 0.000 0.693 19 G HN 0.943 nan 8.290 nan 0.000 0.515 20 T N -3.286 111.313 114.554 0.076 0.000 2.926 20 T HA 0.783 5.130 4.350 -0.004 0.000 0.289 20 T C 0.501 175.257 174.700 0.094 0.000 1.054 20 T CA 0.292 62.448 62.100 0.094 0.000 1.015 20 T CB 2.248 71.194 68.868 0.130 0.000 1.167 20 T HN 0.510 nan 8.240 nan 0.000 0.526 21 S N 0.017 115.761 115.700 0.073 0.000 3.031 21 S HA 0.318 4.785 4.470 -0.004 0.000 0.253 21 S C -0.366 174.239 174.600 0.007 0.000 0.996 21 S CA -0.453 57.782 58.200 0.057 0.000 1.098 21 S CB 0.458 63.694 63.200 0.060 0.000 1.042 21 S HN 0.868 nan 8.310 nan 0.000 0.593 22 T N 2.103 116.623 114.554 -0.057 0.000 2.807 22 T HA 0.433 4.780 4.350 -0.004 0.000 0.279 22 T C -1.382 173.084 174.700 -0.390 0.000 0.993 22 T CA -0.374 61.584 62.100 -0.238 0.000 0.970 22 T CB 1.248 69.915 68.868 -0.335 0.000 0.950 22 T HN 0.248 nan 8.240 nan 0.000 0.441 23 Y N 3.704 123.760 120.300 -0.406 0.000 2.326 23 Y HA 0.529 5.076 4.550 -0.005 0.000 0.337 23 Y C -1.592 174.141 175.900 -0.278 0.000 1.023 23 Y CA -1.967 55.971 58.100 -0.269 0.000 1.143 23 Y CB 0.316 38.717 38.460 -0.100 0.000 1.183 23 Y HN 0.548 nan 8.280 nan 0.000 0.485 24 Y N 7.251 127.563 120.300 0.019 0.000 2.352 24 Y HA 0.512 5.059 4.550 -0.005 0.000 0.339 24 Y C -0.942 174.726 175.900 -0.386 0.000 0.992 24 Y CA -1.096 56.942 58.100 -0.103 0.000 1.100 24 Y CB 0.960 39.547 38.460 0.211 0.000 1.192 24 Y HN 0.556 nan 8.280 nan 0.000 0.458 25 Y N -1.047 118.791 120.300 -0.771 0.000 2.624 25 Y HA 0.399 4.946 4.550 -0.005 0.000 0.334 25 Y C -1.222 173.942 175.900 -1.226 0.000 1.155 25 Y CA -1.661 55.770 58.100 -1.114 0.000 1.046 25 Y CB 1.061 38.922 38.460 -0.999 0.000 1.316 25 Y HN 0.540 nan 8.280 nan 0.000 0.457 26 D N 2.408 122.347 120.400 -0.768 0.000 2.424 26 D HA -0.015 4.623 4.640 -0.004 0.000 0.244 26 D C 0.821 177.091 176.300 -0.050 0.000 1.134 26 D CA 0.423 54.230 54.000 -0.322 0.000 0.881 26 D CB 1.221 42.011 40.800 -0.016 0.000 1.191 26 D HN 0.955 nan 8.370 nan 0.000 0.445 27 E N 1.401 121.535 120.200 -0.111 0.000 2.409 27 E HA -0.173 4.174 4.350 -0.004 0.000 0.198 27 E C 1.487 178.128 176.600 0.068 0.000 1.024 27 E CA 0.660 57.050 56.400 -0.017 0.000 0.861 27 E CB -0.087 29.579 29.700 -0.056 0.000 0.788 27 E HN 0.403 nan 8.360 nan 0.000 0.521 28 S N 1.681 117.400 115.700 0.033 0.000 2.383 28 S HA -0.108 4.359 4.470 -0.004 0.000 0.229 28 S C 1.736 176.369 174.600 0.053 0.000 1.030 28 S CA 0.908 59.113 58.200 0.009 0.000 1.002 28 S CB -0.541 62.623 63.200 -0.059 0.000 0.829 28 S HN 0.772 nan 8.310 nan 0.000 0.467 29 A N 0.391 123.305 122.820 0.157 0.000 2.832 29 A HA 0.121 4.438 4.320 -0.004 0.000 0.280 29 A C 1.665 179.315 177.584 0.110 0.000 1.464 29 A CA 1.120 53.281 52.037 0.206 0.000 0.804 29 A CB -2.375 16.718 19.000 0.155 0.000 1.020 29 A HN 2.353 nan 8.150 nan 0.000 0.563 30 G N -2.308 106.535 108.800 0.073 0.000 2.148 30 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.254 30 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.254 30 G C 0.095 174.986 174.900 -0.015 0.000 0.981 30 G CA 1.339 46.453 45.100 0.024 0.000 0.670 30 G HN 2.179 nan 8.290 nan 0.000 0.528 31 Q N 0.040 119.831 119.800 -0.014 0.000 2.283 31 Q HA 0.409 4.747 4.340 -0.004 0.000 0.301 31 Q C 1.623 177.605 176.000 -0.031 0.000 1.063 31 Q CA 2.131 57.920 55.803 -0.022 0.000 0.952 31 Q CB 0.111 28.840 28.738 -0.014 0.000 1.166 31 Q HN 1.833 nan 8.270 nan 0.000 0.381 32 G N 2.442 111.222 108.800 -0.032 0.000 2.199 32 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.254 32 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.254 32 G C 0.114 174.999 174.900 -0.024 0.000 0.982 32 G CA 0.509 45.594 45.100 -0.024 0.000 0.632 32 G HN 1.205 nan 8.290 nan 0.000 0.529 33 S N -0.742 114.935 115.700 -0.038 0.000 2.730 33 S HA 0.803 5.271 4.470 -0.004 0.000 0.284 33 S C 0.348 174.899 174.600 -0.080 0.000 1.153 33 S CA -0.005 58.174 58.200 -0.035 0.000 0.995 33 S CB 2.324 65.507 63.200 -0.028 0.000 1.058 33 S HN 1.863 nan 8.310 nan 0.000 0.552 34 c N -0.450 118.108 118.600 -0.069 0.000 2.888 34 c HA 0.880 5.448 4.570 -0.004 0.000 0.308 34 c C -0.981 173.038 174.090 -0.118 0.000 1.213 34 c CA -0.772 55.432 56.329 -0.208 0.000 1.461 34 c CB 0.479 42.841 42.510 -0.248 0.000 1.934 34 c HN 0.746 nan 8.230 nan 0.000 0.474 35 V N 2.392 122.158 119.914 -0.246 0.000 2.483 35 V HA 0.393 4.510 4.120 -0.004 0.000 0.297 35 V C -1.064 174.967 176.094 -0.105 0.000 1.027 35 V CA -0.278 61.975 62.300 -0.078 0.000 0.855 35 V CB 1.149 32.929 31.823 -0.071 0.000 0.995 35 V HN 0.881 nan 8.190 nan 0.000 0.424 36 Y N 3.036 123.380 120.300 0.073 0.000 2.336 36 Y HA 0.460 5.006 4.550 -0.006 0.000 0.335 36 Y C 0.353 176.296 175.900 0.070 0.000 1.046 36 Y CA -0.383 57.798 58.100 0.136 0.000 1.198 36 Y CB 1.573 40.144 38.460 0.185 0.000 1.182 36 Y HN 0.395 nan 8.280 nan 0.000 0.502 37 V N 6.420 126.441 119.914 0.178 0.000 2.311 37 V HA 0.267 4.385 4.120 -0.004 0.000 0.275 37 V C -0.069 176.107 176.094 0.136 0.000 1.022 37 V CA -0.714 61.649 62.300 0.104 0.000 0.830 37 V CB 0.491 32.321 31.823 0.011 0.000 1.012 37 V HN 0.597 nan 8.190 nan 0.000 0.452 38 I N 5.183 125.839 120.570 0.144 0.000 2.287 38 I HA 0.486 4.653 4.170 -0.004 0.000 0.290 38 I C 0.162 176.352 176.117 0.121 0.000 1.069 38 I CA 0.460 61.846 61.300 0.144 0.000 1.237 38 I CB 0.527 38.609 38.000 0.136 0.000 1.418 38 I HN 0.671 nan 8.210 nan 0.000 0.481 39 D N 2.484 122.951 120.400 0.113 0.000 4.052 39 D HA 0.038 4.676 4.640 -0.004 0.000 0.347 39 D C 0.670 177.011 176.300 0.069 0.000 1.574 39 D CA 0.024 54.091 54.000 0.110 0.000 0.972 39 D CB 1.161 42.042 40.800 0.136 0.000 1.472 39 D HN 0.364 nan 8.370 nan 0.000 0.623 40 T N -0.759 113.820 114.554 0.042 0.000 3.169 40 T HA 0.503 4.851 4.350 -0.004 0.000 0.250 40 T C 0.981 175.647 174.700 -0.057 0.000 1.111 40 T CA 1.053 63.129 62.100 -0.040 0.000 1.010 40 T CB -0.050 68.774 68.868 -0.074 0.000 0.984 40 T HN 0.850 nan 8.240 nan 0.000 0.537 41 G N 0.759 109.545 108.800 -0.024 0.000 2.498 41 G HA2 0.129 4.086 3.960 -0.004 0.000 0.651 41 G HA3 0.129 4.086 3.960 -0.004 0.000 0.651 41 G C -1.325 173.535 174.900 -0.066 0.000 1.284 41 G CA -0.672 44.400 45.100 -0.046 0.000 0.950 41 G HN 0.570 nan 8.290 nan 0.000 0.511 42 I N -0.127 120.391 120.570 -0.087 0.000 2.607 42 I HA 0.341 4.508 4.170 -0.004 0.000 0.290 42 I C 0.067 176.141 176.117 -0.071 0.000 1.129 42 I CA -0.621 60.606 61.300 -0.123 0.000 1.042 42 I CB 2.329 40.166 38.000 -0.270 0.000 1.242 42 I HN 0.690 nan 8.210 nan 0.000 0.421 43 E N 4.951 125.167 120.200 0.028 0.000 1.775 43 E HA 0.247 4.594 4.350 -0.004 0.000 0.266 43 E C 0.962 177.684 176.600 0.203 0.000 1.191 43 E CA -0.054 56.409 56.400 0.106 0.000 1.048 43 E CB 0.774 30.562 29.700 0.147 0.000 1.081 43 E HN 0.800 nan 8.360 nan 0.000 0.434 44 A N 2.912 125.769 122.820 0.062 0.000 2.070 44 A HA -0.171 4.146 4.320 -0.004 0.000 0.220 44 A C 2.095 179.800 177.584 0.202 0.000 1.159 44 A CA 1.492 53.560 52.037 0.052 0.000 0.656 44 A CB -0.301 18.678 19.000 -0.034 0.000 0.800 44 A HN 0.634 nan 8.150 nan 0.000 0.453 45 S N -0.889 114.909 115.700 0.163 0.000 2.555 45 S HA -0.077 4.390 4.470 -0.004 0.000 0.230 45 S C 0.872 175.576 174.600 0.173 0.000 0.978 45 S CA 0.011 58.292 58.200 0.134 0.000 0.934 45 S CB -0.656 62.585 63.200 0.068 0.000 0.766 45 S HN 0.616 nan 8.310 nan 0.000 0.533 46 H N 3.593 122.770 119.070 0.179 0.000 3.034 46 H HA 0.150 4.704 4.556 -0.004 0.000 0.324 46 H C -1.861 173.474 175.328 0.011 0.000 1.015 46 H CA -1.263 54.826 56.048 0.068 0.000 1.429 46 H CB 1.068 30.829 29.762 -0.001 0.000 1.429 46 H HN 0.051 nan 8.280 nan 0.000 0.585 47 P HA -0.147 nan 4.420 nan 0.000 0.217 47 P C 1.262 178.626 177.300 0.107 0.000 1.148 47 P CA 1.033 64.202 63.100 0.115 0.000 0.828 47 P CB 0.380 32.106 31.700 0.044 0.000 0.783 48 E N -1.640 118.645 120.200 0.141 0.000 2.265 48 E HA -0.132 4.216 4.350 -0.004 0.000 0.196 48 E C 1.367 177.782 176.600 -0.310 0.000 0.996 48 E CA 1.007 57.277 56.400 -0.216 0.000 0.832 48 E CB -0.425 28.953 29.700 -0.537 0.000 0.756 48 E HN 0.375 nan 8.360 nan 0.000 0.491 49 F N 0.462 120.428 119.950 0.026 0.000 2.754 49 F HA 0.092 4.617 4.527 -0.004 0.000 0.297 49 F C 0.873 176.666 175.800 -0.012 0.000 1.122 49 F CA 0.260 58.249 58.000 -0.019 0.000 1.400 49 F CB 0.049 39.037 39.000 -0.019 0.000 1.117 49 F HN -0.077 nan 8.300 nan 0.000 0.587 50 E N -0.600 119.687 120.200 0.144 0.000 2.791 50 E HA -0.266 4.081 4.350 -0.004 0.000 0.271 50 E C 1.455 178.101 176.600 0.077 0.000 1.044 50 E CA 0.269 56.718 56.400 0.081 0.000 0.814 50 E CB -1.891 27.837 29.700 0.046 0.000 1.400 50 E HN 0.590 nan 8.360 nan 0.000 0.423 51 G N -0.068 108.792 108.800 0.100 0.000 2.179 51 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.260 51 G HA3 -0.408 3.550 3.960 -0.004 0.000 0.260 51 G C 0.715 175.637 174.900 0.036 0.000 0.977 51 G CA 0.607 45.745 45.100 0.063 0.000 0.641 51 G HN 0.371 nan 8.290 nan 0.000 0.533 52 R N 0.224 120.745 120.500 0.036 0.000 2.310 52 R HA 0.519 4.856 4.340 -0.004 0.000 0.202 52 R C 1.266 177.497 176.300 -0.115 0.000 0.933 52 R CA 0.730 56.810 56.100 -0.033 0.000 1.054 52 R CB 0.374 30.657 30.300 -0.028 0.000 0.985 52 R HN 0.558 nan 8.270 nan 0.000 0.489 53 A N 1.689 124.438 122.820 -0.118 0.000 2.325 53 A HA 0.453 4.771 4.320 -0.004 0.000 0.333 53 A C -0.633 176.874 177.584 -0.127 0.000 1.155 53 A CA -0.569 51.310 52.037 -0.264 0.000 0.814 53 A CB 0.925 19.547 19.000 -0.631 0.000 1.206 53 A HN 0.189 nan 8.150 nan 0.000 0.482 54 Q N 1.303 121.054 119.800 -0.082 0.000 2.391 54 Q HA 0.577 4.914 4.340 -0.004 0.000 0.279 54 Q C -1.537 174.471 176.000 0.013 0.000 1.028 54 Q CA -1.059 54.744 55.803 -0.000 0.000 0.836 54 Q CB 1.153 29.934 28.738 0.071 0.000 1.414 54 Q HN 0.496 nan 8.270 nan 0.000 0.397 55 M N 2.524 122.119 119.600 -0.009 0.000 2.185 55 M HA 0.150 4.627 4.480 -0.004 0.000 0.357 55 M C 0.687 176.986 176.300 -0.002 0.000 1.260 55 M CA -0.261 55.032 55.300 -0.011 0.000 1.124 55 M CB 1.144 33.720 32.600 -0.040 0.000 1.600 55 M HN 0.805 nan 8.290 nan 0.000 0.467 56 V N 0.218 120.138 119.914 0.010 0.000 3.635 56 V HA 0.421 4.538 4.120 -0.004 0.000 0.266 56 V C 0.185 176.222 176.094 -0.096 0.000 1.316 56 V CA 0.289 62.597 62.300 0.012 0.000 1.060 56 V CB 0.236 32.110 31.823 0.084 0.000 0.820 56 V HN 0.805 nan 8.190 nan 0.000 0.447 57 K N -0.094 120.167 120.400 -0.230 0.000 2.572 57 K HA 0.658 4.975 4.320 -0.004 0.000 0.263 57 K C -1.085 175.274 176.600 -0.402 0.000 0.932 57 K CA 0.415 56.391 56.287 -0.520 0.000 0.838 57 K CB 2.071 33.871 32.500 -1.166 0.000 1.366 57 K HN 0.235 nan 8.250 nan 0.000 0.425 58 T N 2.259 116.526 114.554 -0.478 0.000 2.900 58 T HA 0.513 4.861 4.350 -0.004 0.000 0.303 58 T C -0.898 173.428 174.700 -0.624 0.000 1.142 58 T CA -0.289 61.604 62.100 -0.346 0.000 1.007 58 T CB 0.531 69.314 68.868 -0.143 0.000 1.156 58 T HN 0.476 nan 8.240 nan 0.000 0.490 59 Y N 1.376 121.525 120.300 -0.252 0.000 2.531 59 Y HA 0.440 4.987 4.550 -0.005 0.000 0.249 59 Y C -0.313 175.169 175.900 -0.697 0.000 1.168 59 Y CA -0.517 57.291 58.100 -0.487 0.000 1.226 59 Y CB 0.357 38.465 38.460 -0.587 0.000 1.177 59 Y HN 0.508 nan 8.280 nan 0.000 0.527 60 Y N -2.791 117.491 120.300 -0.030 0.000 2.773 60 Y HA 0.181 4.728 4.550 -0.005 0.000 0.323 60 Y C 1.116 176.958 175.900 -0.096 0.000 1.183 60 Y CA -2.064 56.002 58.100 -0.058 0.000 1.144 60 Y CB -0.018 38.346 38.460 -0.160 0.000 1.340 60 Y HN -0.000 nan 8.280 nan 0.000 0.531 61 Y N -1.239 119.160 120.300 0.165 0.000 2.497 61 Y HA 0.184 4.732 4.550 -0.004 0.000 0.292 61 Y C 0.683 176.609 175.900 0.044 0.000 1.137 61 Y CA 0.709 58.850 58.100 0.069 0.000 1.285 61 Y CB -0.117 38.377 38.460 0.056 0.000 0.991 61 Y HN 0.237 nan 8.280 nan 0.000 0.556 62 S N -1.084 114.392 115.700 -0.374 0.000 2.588 62 S HA 0.464 4.931 4.470 -0.004 0.000 0.275 62 S C 0.337 174.829 174.600 -0.179 0.000 1.130 62 S CA -0.457 57.617 58.200 -0.210 0.000 0.855 62 S CB 1.732 64.797 63.200 -0.226 0.000 1.116 62 S HN 0.202 nan 8.310 nan 0.000 0.472 63 S N 1.249 116.884 115.700 -0.109 0.000 2.528 63 S HA 0.190 4.657 4.470 -0.004 0.000 0.219 63 S C 0.669 175.215 174.600 -0.090 0.000 0.985 63 S CA 0.076 58.220 58.200 -0.093 0.000 0.914 63 S CB -0.084 63.070 63.200 -0.077 0.000 0.776 63 S HN 0.550 nan 8.310 nan 0.000 0.526 64 R N 2.118 122.560 120.500 -0.097 0.000 2.594 64 R HA 0.135 4.473 4.340 -0.004 0.000 0.272 64 R C -0.439 175.794 176.300 -0.111 0.000 1.074 64 R CA -0.250 55.801 56.100 -0.082 0.000 1.105 64 R CB 0.221 30.488 30.300 -0.055 0.000 1.008 64 R HN -0.000 nan 8.270 nan 0.000 0.472 65 D N 1.540 121.880 120.400 -0.099 0.000 2.402 65 D HA 0.071 4.709 4.640 -0.004 0.000 0.235 65 D C 0.692 176.909 176.300 -0.138 0.000 1.226 65 D CA -0.014 53.908 54.000 -0.129 0.000 0.918 65 D CB 0.752 41.472 40.800 -0.134 0.000 1.043 65 D HN 0.678 nan 8.370 nan 0.000 0.506 66 G N 3.551 112.269 108.800 -0.136 0.000 3.088 66 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.212 66 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.212 66 G C 1.094 175.925 174.900 -0.114 0.000 1.173 66 G CA -0.256 44.783 45.100 -0.101 0.000 0.779 66 G HN 0.486 nan 8.290 nan 0.000 0.540 67 N N -0.098 118.496 118.700 -0.177 0.000 2.684 67 N HA 0.149 4.887 4.740 -0.004 0.000 0.220 67 N C 1.734 177.000 175.510 -0.407 0.000 1.037 67 N CA 1.573 54.517 53.050 -0.176 0.000 0.975 67 N CB 0.565 38.969 38.487 -0.138 0.000 1.426 67 N HN 0.291 nan 8.380 nan 0.000 0.450 68 G N 0.443 108.846 108.800 -0.662 0.000 2.391 68 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.204 68 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.204 68 G C 0.940 175.247 174.900 -0.988 0.000 1.012 68 G CA 0.466 44.659 45.100 -1.512 0.000 0.651 68 G HN 0.544 nan 8.290 nan 0.000 0.494 69 H N 1.477 120.241 119.070 -0.510 0.000 2.319 69 H HA -0.089 4.464 4.556 -0.004 0.000 0.299 69 H C 2.702 177.997 175.328 -0.054 0.000 1.092 69 H CA 2.819 58.791 56.048 -0.126 0.000 1.302 69 H CB -0.607 29.127 29.762 -0.046 0.000 1.373 69 H HN 0.454 nan 8.280 nan 0.000 0.497 70 G N -0.684 108.130 108.800 0.022 0.000 2.408 70 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.217 70 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.217 70 G C 1.797 176.674 174.900 -0.039 0.000 1.150 70 G CA 1.129 46.231 45.100 0.002 0.000 0.776 70 G HN 0.418 nan 8.290 nan 0.000 0.542 71 T N -0.287 114.226 114.554 -0.069 0.000 2.746 71 T HA -0.117 4.230 4.350 -0.004 0.000 0.267 71 T C 2.017 176.771 174.700 0.091 0.000 1.039 71 T CA 1.212 63.327 62.100 0.026 0.000 1.142 71 T CB -0.355 68.499 68.868 -0.022 0.000 0.866 71 T HN 0.394 nan 8.240 nan 0.000 0.444 72 H N 0.275 119.326 119.070 -0.032 0.000 2.321 72 H HA -0.081 4.472 4.556 -0.004 0.000 0.300 72 H C 2.390 177.690 175.328 -0.047 0.000 1.087 72 H CA 1.615 57.683 56.048 0.032 0.000 1.319 72 H CB -0.483 29.388 29.762 0.182 0.000 1.379 72 H HN 0.350 nan 8.280 nan 0.000 0.501 73 C N 0.975 120.293 119.300 0.031 0.000 2.432 73 C HA -0.084 4.373 4.460 -0.004 0.000 0.277 73 C C 3.242 178.204 174.990 -0.046 0.000 1.249 73 C CA 1.031 60.027 59.018 -0.037 0.000 1.725 73 C CB -1.270 26.422 27.740 -0.081 0.000 2.028 73 C HN 0.699 nan 8.230 nan 0.000 0.477 74 A N 0.824 123.636 122.820 -0.014 0.000 1.940 74 A HA 0.021 4.339 4.320 -0.004 0.000 0.219 74 A C 2.400 180.064 177.584 0.133 0.000 1.176 74 A CA 2.134 54.167 52.037 -0.007 0.000 0.631 74 A CB -1.225 17.694 19.000 -0.135 0.000 0.814 74 A HN 0.576 nan 8.150 nan 0.000 0.446 75 G N -1.261 107.633 108.800 0.157 0.000 2.422 75 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.218 75 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.218 75 G C 1.533 176.368 174.900 -0.108 0.000 1.146 75 G CA 1.610 46.723 45.100 0.022 0.000 0.769 75 G HN 0.441 nan 8.290 nan 0.000 0.547 76 T N 0.707 115.139 114.554 -0.203 0.000 2.904 76 T HA -0.047 4.300 4.350 -0.004 0.000 0.267 76 T C 2.564 177.092 174.700 -0.287 0.000 1.059 76 T CA 0.978 62.881 62.100 -0.329 0.000 1.137 76 T CB -0.085 68.527 68.868 -0.427 0.000 0.879 76 T HN 0.080 nan 8.240 nan 0.000 0.467 77 V N 0.761 120.576 119.914 -0.165 0.000 2.261 77 V HA 0.020 4.138 4.120 -0.004 0.000 0.246 77 V C 2.338 178.366 176.094 -0.109 0.000 1.047 77 V CA 2.054 64.280 62.300 -0.124 0.000 1.015 77 V CB -0.633 31.142 31.823 -0.080 0.000 0.642 77 V HN 0.612 nan 8.190 nan 0.000 0.446 78 G N -0.849 107.919 108.800 -0.053 0.000 4.162 78 G HA2 0.170 4.128 3.960 -0.004 0.000 0.252 78 G HA3 0.170 4.128 3.960 -0.004 0.000 0.252 78 G C 0.307 175.225 174.900 0.029 0.000 1.064 78 G CA 0.615 45.699 45.100 -0.027 0.000 0.850 78 G HN 0.547 nan 8.290 nan 0.000 0.454 79 S N 0.355 116.061 115.700 0.009 0.000 2.593 79 S HA 0.247 4.714 4.470 -0.004 0.000 0.269 79 S C 1.802 176.313 174.600 -0.148 0.000 1.334 79 S CA 0.156 58.294 58.200 -0.102 0.000 1.015 79 S CB 1.445 64.478 63.200 -0.279 0.000 0.912 79 S HN 0.555 nan 8.310 nan 0.000 0.541 80 R N 0.663 121.065 120.500 -0.163 0.000 2.081 80 R HA -0.090 4.247 4.340 -0.004 0.000 0.235 80 R C 1.423 177.582 176.300 -0.235 0.000 1.131 80 R CA 1.834 57.842 56.100 -0.153 0.000 0.960 80 R CB -1.543 28.692 30.300 -0.109 0.000 0.856 80 R HN 0.657 nan 8.270 nan 0.000 0.436 81 T N -0.231 114.083 114.554 -0.399 0.000 2.983 81 T HA 0.060 4.407 4.350 -0.004 0.000 0.250 81 T C 0.791 175.042 174.700 -0.749 0.000 1.037 81 T CA 0.761 62.472 62.100 -0.649 0.000 1.142 81 T CB -0.040 68.217 68.868 -1.018 0.000 0.876 81 T HN 0.287 nan 8.240 nan 0.000 0.455 82 Y N 1.270 121.442 120.300 -0.213 0.000 2.458 82 Y HA 0.507 5.055 4.550 -0.004 0.000 0.256 82 Y C 1.437 177.151 175.900 -0.311 0.000 1.159 82 Y CA -1.119 56.824 58.100 -0.261 0.000 1.261 82 Y CB 0.084 38.366 38.460 -0.297 0.000 1.119 82 Y HN 0.130 nan 8.280 nan 0.000 0.524 83 G N -0.601 108.068 108.800 -0.217 0.000 2.410 83 G HA2 0.410 4.368 3.960 -0.004 0.000 0.330 83 G HA3 0.410 4.368 3.960 -0.004 0.000 0.330 83 G C 0.540 175.272 174.900 -0.280 0.000 1.142 83 G CA -0.405 44.558 45.100 -0.229 0.000 0.902 83 G HN -0.004 nan 8.290 nan 0.000 0.491 84 V N 1.271 121.010 119.914 -0.291 0.000 2.323 84 V HA 0.080 4.198 4.120 -0.004 0.000 0.244 84 V C 1.897 177.895 176.094 -0.160 0.000 1.041 84 V CA 2.031 64.176 62.300 -0.258 0.000 1.025 84 V CB -0.350 31.343 31.823 -0.218 0.000 0.656 84 V HN 0.821 nan 8.190 nan 0.000 0.451 85 A N -0.321 122.428 122.820 -0.119 0.000 2.644 85 A HA 0.415 4.733 4.320 -0.004 0.000 0.343 85 A C 0.833 178.371 177.584 -0.077 0.000 1.324 85 A CA -0.449 51.560 52.037 -0.047 0.000 0.846 85 A CB 0.161 19.170 19.000 0.015 0.000 1.128 85 A HN 0.385 nan 8.150 nan 0.000 0.484 86 K N 0.534 120.859 120.400 -0.125 0.000 2.525 86 K HA 0.032 4.349 4.320 -0.004 0.000 0.192 86 K C 0.601 177.174 176.600 -0.045 0.000 1.029 86 K CA 0.685 56.908 56.287 -0.106 0.000 1.029 86 K CB 0.246 32.653 32.500 -0.155 0.000 0.814 86 K HN 0.355 nan 8.250 nan 0.000 0.503 87 K N 0.196 120.581 120.400 -0.026 0.000 2.469 87 K HA 0.086 4.403 4.320 -0.004 0.000 0.204 87 K C 0.301 176.875 176.600 -0.042 0.000 1.047 87 K CA 0.031 56.307 56.287 -0.019 0.000 1.072 87 K CB 1.132 33.633 32.500 0.002 0.000 0.863 87 K HN -0.053 nan 8.250 nan 0.000 0.530 88 T N 1.367 115.885 114.554 -0.059 0.000 2.813 88 T HA 0.107 4.454 4.350 -0.004 0.000 0.297 88 T C -0.060 174.539 174.700 -0.168 0.000 1.036 88 T CA 0.079 62.117 62.100 -0.103 0.000 1.044 88 T CB 0.638 69.445 68.868 -0.102 0.000 0.993 88 T HN 0.105 nan 8.240 nan 0.000 0.535 89 Q N 2.042 121.679 119.800 -0.272 0.000 2.267 89 Q HA 0.486 4.824 4.340 -0.004 0.000 0.255 89 Q C -0.797 174.782 176.000 -0.702 0.000 0.923 89 Q CA -0.288 55.234 55.803 -0.468 0.000 0.925 89 Q CB 1.160 29.555 28.738 -0.571 0.000 1.195 89 Q HN 0.500 nan 8.270 nan 0.000 0.417 90 L N 3.355 124.193 121.223 -0.643 0.000 2.313 90 L HA 0.523 4.860 4.340 -0.004 0.000 0.283 90 L C -1.065 175.453 176.870 -0.587 0.000 1.013 90 L CA -0.615 53.878 54.840 -0.578 0.000 0.816 90 L CB 0.683 42.492 42.059 -0.416 0.000 1.236 90 L HN 0.505 nan 8.230 nan 0.000 0.419 91 F N 0.962 120.722 119.950 -0.317 0.000 2.477 91 F HA 0.570 5.093 4.527 -0.007 0.000 0.335 91 F C 0.761 176.476 175.800 -0.141 0.000 1.130 91 F CA -1.191 56.623 58.000 -0.310 0.000 0.948 91 F CB 1.829 40.430 39.000 -0.666 0.000 1.154 91 F HN 0.363 nan 8.300 nan 0.000 0.439 92 G N 1.923 110.779 108.800 0.093 0.000 2.356 92 G HA2 0.549 4.507 3.960 -0.004 0.000 0.298 92 G HA3 0.549 4.507 3.960 -0.004 0.000 0.298 92 G C -1.403 173.563 174.900 0.110 0.000 1.145 92 G CA -0.563 44.574 45.100 0.062 0.000 0.850 92 G HN 0.448 nan 8.290 nan 0.000 0.487 93 V N 2.692 122.687 119.914 0.136 0.000 2.380 93 V HA 0.306 4.423 4.120 -0.004 0.000 0.286 93 V C 0.179 176.336 176.094 0.105 0.000 1.015 93 V CA -0.964 61.400 62.300 0.106 0.000 0.834 93 V CB 1.473 33.423 31.823 0.211 0.000 1.009 93 V HN 0.794 nan 8.190 nan 0.000 0.428 94 K N 3.903 124.347 120.400 0.075 0.000 2.183 94 K HA 0.294 4.612 4.320 -0.004 0.000 0.272 94 K C 0.813 177.618 176.600 0.342 0.000 1.113 94 K CA -0.198 56.174 56.287 0.141 0.000 0.949 94 K CB 0.921 33.471 32.500 0.084 0.000 1.365 94 K HN 0.671 nan 8.250 nan 0.000 0.420 95 V N 2.235 122.327 119.914 0.297 0.000 3.590 95 V HA 0.236 4.353 4.120 -0.004 0.000 0.265 95 V C 0.305 176.602 176.094 0.338 0.000 1.239 95 V CA -0.021 62.463 62.300 0.306 0.000 1.117 95 V CB -0.352 31.541 31.823 0.116 0.000 0.818 95 V HN 0.422 nan 8.190 nan 0.000 0.451 96 L N 2.548 123.877 121.223 0.176 0.000 2.317 96 L HA 0.558 4.896 4.340 -0.004 0.000 0.281 96 L C -0.090 176.566 176.870 -0.357 0.000 1.024 96 L CA -0.839 53.987 54.840 -0.023 0.000 0.810 96 L CB 1.587 43.612 42.059 -0.057 0.000 1.240 96 L HN 0.305 nan 8.230 nan 0.000 0.427 97 D N 0.055 120.093 120.400 -0.604 0.000 2.393 97 D HA -0.028 4.610 4.640 -0.004 0.000 0.246 97 D C 0.340 176.396 176.300 -0.407 0.000 1.275 97 D CA -0.369 53.127 54.000 -0.840 0.000 0.979 97 D CB 0.650 41.045 40.800 -0.674 0.000 1.101 97 D HN 0.373 nan 8.370 nan 0.000 0.505 98 D N -1.231 118.977 120.400 -0.321 0.000 2.371 98 D HA -0.071 4.566 4.640 -0.004 0.000 0.221 98 D C 0.598 176.825 176.300 -0.121 0.000 0.986 98 D CA 0.429 54.318 54.000 -0.185 0.000 0.899 98 D CB -0.185 40.542 40.800 -0.123 0.000 0.902 98 D HN 0.316 nan 8.370 nan 0.000 0.530 99 N N -0.144 118.483 118.700 -0.122 0.000 2.398 99 N HA 0.055 4.793 4.740 -0.004 0.000 0.188 99 N C 1.353 176.801 175.510 -0.103 0.000 1.122 99 N CA 0.716 53.716 53.050 -0.084 0.000 0.866 99 N CB 0.996 39.445 38.487 -0.063 0.000 0.970 99 N HN 0.202 nan 8.380 nan 0.000 0.462 100 G N 0.178 108.892 108.800 -0.144 0.000 2.157 100 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.248 100 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.248 100 G C 0.058 174.867 174.900 -0.152 0.000 0.979 100 G CA 0.444 45.441 45.100 -0.172 0.000 0.650 100 G HN 0.443 nan 8.290 nan 0.000 0.529 101 S N -0.489 115.136 115.700 -0.124 0.000 2.593 101 S HA 0.854 5.321 4.470 -0.004 0.000 0.297 101 S C 0.246 174.819 174.600 -0.045 0.000 1.112 101 S CA 0.655 58.804 58.200 -0.084 0.000 1.043 101 S CB 1.665 64.825 63.200 -0.067 0.000 1.054 101 S HN 1.791 nan 8.310 nan 0.000 0.516 102 G N 2.535 111.328 108.800 -0.011 0.000 2.759 102 G HA2 0.405 4.362 3.960 -0.004 0.000 0.297 102 G HA3 0.405 4.362 3.960 -0.004 0.000 0.297 102 G C -1.688 173.221 174.900 0.014 0.000 1.434 102 G CA -0.662 44.476 45.100 0.063 0.000 0.980 102 G HN 0.585 nan 8.290 nan 0.000 0.531 103 Q N 0.651 120.468 119.800 0.029 0.000 2.364 103 Q HA 0.091 4.428 4.340 -0.004 0.000 0.267 103 Q C 0.586 176.627 176.000 0.067 0.000 0.999 103 Q CA -0.298 55.502 55.803 -0.004 0.000 0.886 103 Q CB 0.903 29.639 28.738 -0.003 0.000 1.243 103 Q HN 0.625 nan 8.270 nan 0.000 0.415 104 Y N 0.883 121.156 120.300 -0.045 0.000 2.207 104 Y HA -0.234 4.314 4.550 -0.004 0.000 0.287 104 Y C 2.459 178.307 175.900 -0.087 0.000 1.156 104 Y CA 1.401 59.465 58.100 -0.060 0.000 1.182 104 Y CB -0.556 37.871 38.460 -0.055 0.000 0.979 104 Y HN 0.619 nan 8.280 nan 0.000 0.521 105 S N -0.902 114.837 115.700 0.065 0.000 2.382 105 S HA -0.169 4.299 4.470 -0.004 0.000 0.228 105 S C 2.050 176.573 174.600 -0.128 0.000 1.027 105 S CA 1.855 60.036 58.200 -0.032 0.000 0.991 105 S CB -0.353 62.827 63.200 -0.033 0.000 0.823 105 S HN 0.556 nan 8.310 nan 0.000 0.469 106 T N 2.258 116.711 114.554 -0.168 0.000 2.737 106 T HA 0.038 4.386 4.350 -0.004 0.000 0.265 106 T C 1.726 176.204 174.700 -0.370 0.000 1.038 106 T CA 1.470 63.335 62.100 -0.391 0.000 1.144 106 T CB -0.374 68.306 68.868 -0.313 0.000 0.866 106 T HN 0.398 nan 8.240 nan 0.000 0.434 107 I N 0.615 121.105 120.570 -0.134 0.000 2.226 107 I HA -0.139 4.029 4.170 -0.004 0.000 0.245 107 I C 2.270 178.333 176.117 -0.090 0.000 1.100 107 I CA 1.285 62.548 61.300 -0.063 0.000 1.374 107 I CB -0.414 37.619 38.000 0.055 0.000 1.057 107 I HN 0.203 nan 8.210 nan 0.000 0.413 108 I N 0.707 121.216 120.570 -0.102 0.000 2.179 108 I HA -0.308 3.859 4.170 -0.004 0.000 0.242 108 I C 2.806 178.872 176.117 -0.085 0.000 1.088 108 I CA 1.427 62.669 61.300 -0.097 0.000 1.357 108 I CB -0.494 37.446 38.000 -0.099 0.000 1.051 108 I HN 0.192 nan 8.210 nan 0.000 0.409 109 A N 0.856 123.591 122.820 -0.142 0.000 1.908 109 A HA -0.161 4.156 4.320 -0.004 0.000 0.218 109 A C 2.425 180.020 177.584 0.019 0.000 1.181 109 A CA 2.004 53.982 52.037 -0.099 0.000 0.627 109 A CB -1.449 17.418 19.000 -0.223 0.000 0.818 109 A HN 0.484 nan 8.150 nan 0.000 0.445 110 G N -0.904 107.852 108.800 -0.072 0.000 2.408 110 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.217 110 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.217 110 G C 1.634 176.632 174.900 0.162 0.000 1.150 110 G CA 1.097 46.289 45.100 0.153 0.000 0.776 110 G HN 0.469 nan 8.290 nan 0.000 0.542 111 M N 0.589 120.221 119.600 0.053 0.000 2.099 111 M HA -0.038 4.440 4.480 -0.004 0.000 0.262 111 M C 2.164 178.467 176.300 0.004 0.000 1.067 111 M CA 1.386 56.695 55.300 0.015 0.000 1.124 111 M CB -0.374 32.213 32.600 -0.022 0.000 1.353 111 M HN 0.066 nan 8.290 nan 0.000 0.410 112 D N 0.367 120.779 120.400 0.019 0.000 2.133 112 D HA -0.193 4.444 4.640 -0.004 0.000 0.195 112 D C 1.646 177.955 176.300 0.015 0.000 0.997 112 D CA 1.309 55.314 54.000 0.008 0.000 0.840 112 D CB -0.536 40.281 40.800 0.028 0.000 0.947 112 D HN 0.299 nan 8.370 nan 0.000 0.452 113 F N 1.500 121.435 119.950 -0.024 0.000 2.095 113 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 113 F C 2.220 177.952 175.800 -0.114 0.000 1.104 113 F CA 1.208 59.195 58.000 -0.022 0.000 1.232 113 F CB -0.317 38.721 39.000 0.064 0.000 0.987 113 F HN -0.196 nan 8.300 nan 0.000 0.475 114 V N 0.715 120.535 119.914 -0.157 0.000 2.343 114 V HA -0.310 3.808 4.120 -0.004 0.000 0.247 114 V C 2.777 178.583 176.094 -0.481 0.000 1.051 114 V CA 1.753 63.732 62.300 -0.536 0.000 1.036 114 V CB -1.624 29.876 31.823 -0.538 0.000 0.654 114 V HN 0.526 nan 8.190 nan 0.000 0.451 115 A N -0.822 121.832 122.820 -0.276 0.000 1.940 115 A HA -0.249 4.068 4.320 -0.004 0.000 0.219 115 A C 2.545 180.006 177.584 -0.206 0.000 1.176 115 A CA 2.419 54.337 52.037 -0.198 0.000 0.631 115 A CB -0.599 18.328 19.000 -0.122 0.000 0.814 115 A HN 0.500 nan 8.150 nan 0.000 0.446 116 S N -0.894 114.651 115.700 -0.259 0.000 2.388 116 S HA -0.122 4.346 4.470 -0.004 0.000 0.223 116 S C 1.774 176.185 174.600 -0.315 0.000 1.034 116 S CA 1.290 59.342 58.200 -0.246 0.000 0.963 116 S CB -0.368 62.698 63.200 -0.224 0.000 0.827 116 S HN 0.617 nan 8.310 nan 0.000 0.481 117 D N 1.400 121.475 120.400 -0.542 0.000 2.218 117 D HA -0.147 4.490 4.640 -0.004 0.000 0.204 117 D C 2.016 178.185 176.300 -0.219 0.000 0.976 117 D CA 1.328 55.011 54.000 -0.529 0.000 0.853 117 D CB -0.156 40.062 40.800 -0.971 0.000 0.939 117 D HN 0.669 nan 8.370 nan 0.000 0.481 118 K N -0.180 120.130 120.400 -0.150 0.000 2.211 118 K HA -0.147 4.171 4.320 -0.004 0.000 0.204 118 K C 1.268 177.862 176.600 -0.010 0.000 1.047 118 K CA 1.113 57.423 56.287 0.038 0.000 0.935 118 K CB -0.228 32.303 32.500 0.051 0.000 0.728 118 K HN 0.069 nan 8.250 nan 0.000 0.452 119 N N 1.079 119.737 118.700 -0.070 0.000 2.550 119 N HA -0.051 4.687 4.740 -0.004 0.000 0.186 119 N C 0.372 175.847 175.510 -0.058 0.000 1.110 119 N CA 0.576 53.592 53.050 -0.056 0.000 0.912 119 N CB -0.042 38.405 38.487 -0.067 0.000 0.968 119 N HN 0.357 nan 8.380 nan 0.000 0.448 120 N N 0.513 119.164 118.700 -0.082 0.000 2.236 120 N HA 0.068 4.805 4.740 -0.004 0.000 0.196 120 N C -0.150 175.312 175.510 -0.080 0.000 1.114 120 N CA 0.152 53.152 53.050 -0.083 0.000 0.859 120 N CB 0.725 39.147 38.487 -0.109 0.000 0.982 120 N HN 0.095 nan 8.380 nan 0.000 0.493 121 R N 0.433 120.902 120.500 -0.053 0.000 2.892 121 R HA 0.376 4.714 4.340 -0.004 0.000 0.265 121 R C -0.404 175.926 176.300 0.050 0.000 1.025 121 R CA -0.581 55.507 56.100 -0.018 0.000 0.982 121 R CB 0.702 30.984 30.300 -0.030 0.000 1.185 121 R HN -0.068 nan 8.270 nan 0.000 0.484 122 N N 0.820 119.572 118.700 0.086 0.000 2.527 122 N HA 0.221 4.959 4.740 -0.004 0.000 0.236 122 N C -0.816 174.747 175.510 0.088 0.000 0.999 122 N CA -0.066 53.026 53.050 0.070 0.000 0.935 122 N CB 0.875 39.392 38.487 0.049 0.000 1.132 122 N HN 0.423 nan 8.380 nan 0.000 0.511 123 c N 3.093 121.739 118.600 0.076 0.000 3.465 123 c HA 0.221 4.788 4.570 -0.004 0.000 0.193 123 c C -0.886 173.226 174.090 0.037 0.000 1.515 123 c CA -0.995 55.374 56.329 0.067 0.000 1.340 123 c CB 0.734 43.312 42.510 0.114 0.000 1.928 123 c HN 0.542 nan 8.230 nan 0.000 0.510 124 P HA -0.137 nan 4.420 nan 0.000 0.220 124 P C 1.205 178.504 177.300 -0.001 0.000 1.148 124 P CA 1.484 64.589 63.100 0.008 0.000 0.803 124 P CB 0.263 31.964 31.700 0.002 0.000 0.782 125 K N -0.529 119.867 120.400 -0.006 0.000 2.404 125 K HA 0.301 4.619 4.320 -0.004 0.000 0.194 125 K C 1.278 177.871 176.600 -0.011 0.000 1.023 125 K CA 0.522 56.797 56.287 -0.019 0.000 1.094 125 K CB 0.208 32.688 32.500 -0.033 0.000 0.841 125 K HN 0.273 nan 8.250 nan 0.000 0.523 126 G N -0.019 108.786 108.800 0.009 0.000 2.381 126 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.672 126 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.672 126 G C -1.497 173.433 174.900 0.050 0.000 1.324 126 G CA -0.914 44.200 45.100 0.024 0.000 0.975 126 G HN -0.108 nan 8.290 nan 0.000 0.593 127 V N -0.316 119.641 119.914 0.073 0.000 2.656 127 V HA 0.778 4.895 4.120 -0.004 0.000 0.307 127 V C 0.178 176.342 176.094 0.116 0.000 1.051 127 V CA -0.752 61.627 62.300 0.132 0.000 0.893 127 V CB 1.653 33.584 31.823 0.180 0.000 0.999 127 V HN 1.047 nan 8.190 nan 0.000 0.426 128 V N 2.464 122.465 119.914 0.145 0.000 2.914 128 V HA 0.949 5.066 4.120 -0.004 0.000 0.314 128 V C 0.005 176.209 176.094 0.184 0.000 1.084 128 V CA -0.608 61.764 62.300 0.120 0.000 0.963 128 V CB 2.084 33.955 31.823 0.079 0.000 1.025 128 V HN 1.062 nan 8.190 nan 0.000 0.432 129 A N 1.781 124.680 122.820 0.132 0.000 2.374 129 A HA 0.810 5.127 4.320 -0.004 0.000 0.305 129 A C -0.541 177.104 177.584 0.101 0.000 1.053 129 A CA -0.499 51.626 52.037 0.147 0.000 0.726 129 A CB 1.884 20.937 19.000 0.088 0.000 1.229 129 A HN 0.724 nan 8.150 nan 0.000 0.431 130 S N 1.377 117.141 115.700 0.106 0.000 2.456 130 S HA 0.620 5.088 4.470 -0.004 0.000 0.316 130 S C -1.287 173.363 174.600 0.084 0.000 1.089 130 S CA -0.393 57.853 58.200 0.077 0.000 1.101 130 S CB 0.029 63.263 63.200 0.056 0.000 0.995 130 S HN 0.522 nan 8.310 nan 0.000 0.468 131 L N 4.771 126.040 121.223 0.075 0.000 2.408 131 L HA 0.415 4.753 4.340 -0.004 0.000 0.257 131 L C 0.275 177.199 176.870 0.090 0.000 1.053 131 L CA 0.127 55.016 54.840 0.081 0.000 0.922 131 L CB 1.229 43.325 42.059 0.062 0.000 1.261 131 L HN 0.534 nan 8.230 nan 0.000 0.458 132 S N 4.182 119.953 115.700 0.120 0.000 4.120 132 S HA 0.594 5.061 4.470 -0.004 0.000 0.196 132 S C -0.219 174.494 174.600 0.189 0.000 1.447 132 S CA -0.390 57.906 58.200 0.160 0.000 0.939 132 S CB -0.652 62.653 63.200 0.176 0.000 1.496 132 S HN 0.413 nan 8.310 nan 0.000 0.460 133 L N -2.155 119.136 121.223 0.114 0.000 2.838 133 L HA 1.072 5.410 4.340 -0.004 0.000 0.266 133 L C -0.436 176.487 176.870 0.089 0.000 1.040 133 L CA -0.727 54.162 54.840 0.082 0.000 0.906 133 L CB 0.841 42.947 42.059 0.078 0.000 1.501 133 L HN 0.216 nan 8.230 nan 0.000 0.407 134 G N -1.962 106.902 108.800 0.106 0.000 2.328 134 G HA2 0.670 4.627 3.960 -0.004 0.000 0.299 134 G HA3 0.670 4.627 3.960 -0.004 0.000 0.299 134 G C -1.090 173.930 174.900 0.201 0.000 1.435 134 G CA 0.182 45.385 45.100 0.173 0.000 0.865 134 G HN 1.457 nan 8.290 nan 0.000 0.601 135 G N -1.470 107.527 108.800 0.329 0.000 2.871 135 G HA2 0.843 4.800 3.960 -0.004 0.000 0.282 135 G HA3 0.843 4.800 3.960 -0.004 0.000 0.282 135 G C 0.376 175.512 174.900 0.393 0.000 1.212 135 G CA 0.499 45.765 45.100 0.277 0.000 0.812 135 G HN 1.638 nan 8.290 nan 0.000 0.547 136 G N -1.498 107.458 108.800 0.260 0.000 2.667 136 G HA2 0.400 4.357 3.960 -0.004 0.000 0.250 136 G HA3 0.400 4.357 3.960 -0.004 0.000 0.250 136 G C -0.355 174.651 174.900 0.176 0.000 1.212 136 G CA -0.212 44.971 45.100 0.138 0.000 0.874 136 G HN 0.710 nan 8.290 nan 0.000 0.561 137 Y N 0.510 120.788 120.300 -0.036 0.000 2.810 137 Y HA 0.296 4.844 4.550 -0.004 0.000 0.332 137 Y C 0.621 176.534 175.900 0.021 0.000 1.243 137 Y CA 0.957 59.043 58.100 -0.024 0.000 1.537 137 Y CB 0.551 38.967 38.460 -0.074 0.000 1.265 137 Y HN 0.460 nan 8.280 nan 0.000 0.572 138 S N 4.169 119.379 115.700 -0.817 0.000 2.668 138 S HA 0.217 4.684 4.470 -0.004 0.000 0.277 138 S C 0.387 174.513 174.600 -0.792 0.000 1.170 138 S CA -0.162 57.681 58.200 -0.595 0.000 0.994 138 S CB 1.333 64.268 63.200 -0.441 0.000 1.051 138 S HN 0.875 nan 8.310 nan 0.000 0.484 139 S N 3.579 118.966 115.700 -0.520 0.000 2.382 139 S HA -0.070 4.398 4.470 -0.004 0.000 0.228 139 S C 1.784 176.251 174.600 -0.222 0.000 1.027 139 S CA 2.146 60.177 58.200 -0.282 0.000 0.991 139 S CB -0.372 62.814 63.200 -0.023 0.000 0.823 139 S HN 0.743 nan 8.310 nan 0.000 0.469 140 S N 0.555 116.130 115.700 -0.208 0.000 2.368 140 S HA -0.027 4.440 4.470 -0.004 0.000 0.224 140 S C 1.875 176.336 174.600 -0.231 0.000 1.029 140 S CA 1.245 59.342 58.200 -0.172 0.000 0.988 140 S CB -0.392 62.730 63.200 -0.131 0.000 0.838 140 S HN 0.426 nan 8.310 nan 0.000 0.462 141 V N 2.878 122.572 119.914 -0.367 0.000 2.358 141 V HA -0.155 3.962 4.120 -0.004 0.000 0.246 141 V C 2.095 178.020 176.094 -0.282 0.000 1.047 141 V CA 1.574 63.627 62.300 -0.412 0.000 1.035 141 V CB -0.838 30.537 31.823 -0.747 0.000 0.658 141 V HN 0.386 nan 8.190 nan 0.000 0.452 142 N N 0.814 119.340 118.700 -0.291 0.000 2.120 142 N HA -0.149 4.588 4.740 -0.004 0.000 0.188 142 N C 2.153 177.591 175.510 -0.120 0.000 1.024 142 N CA 1.861 54.799 53.050 -0.187 0.000 0.852 142 N CB -0.551 37.829 38.487 -0.180 0.000 1.003 142 N HN 0.642 nan 8.380 nan 0.000 0.424 143 S N 0.119 115.746 115.700 -0.120 0.000 2.383 143 S HA 0.018 4.486 4.470 -0.004 0.000 0.227 143 S C 2.088 176.644 174.600 -0.074 0.000 1.026 143 S CA 1.033 59.186 58.200 -0.077 0.000 0.981 143 S CB -0.419 62.741 63.200 -0.066 0.000 0.818 143 S HN 0.324 nan 8.310 nan 0.000 0.472 144 A N 2.142 124.905 122.820 -0.095 0.000 1.902 144 A HA 0.282 4.599 4.320 -0.004 0.000 0.217 144 A C 2.564 180.108 177.584 -0.066 0.000 1.181 144 A CA 1.815 53.804 52.037 -0.080 0.000 0.623 144 A CB -1.507 17.436 19.000 -0.096 0.000 0.818 144 A HN 0.916 nan 8.150 nan 0.000 0.443 145 A N -0.192 122.584 122.820 -0.073 0.000 1.898 145 A HA 0.190 4.507 4.320 -0.004 0.000 0.216 145 A C 2.496 180.058 177.584 -0.036 0.000 1.181 145 A CA 1.982 53.989 52.037 -0.050 0.000 0.620 145 A CB -0.978 17.991 19.000 -0.051 0.000 0.819 145 A HN 1.042 nan 8.150 nan 0.000 0.442 146 A N -0.112 122.685 122.820 -0.038 0.000 1.902 146 A HA -0.175 4.142 4.320 -0.004 0.000 0.217 146 A C 2.254 179.822 177.584 -0.026 0.000 1.181 146 A CA 1.545 53.567 52.037 -0.025 0.000 0.623 146 A CB -0.470 18.516 19.000 -0.023 0.000 0.818 146 A HN 0.552 nan 8.150 nan 0.000 0.443 147 R N -1.238 119.242 120.500 -0.034 0.000 2.081 147 R HA -0.111 4.227 4.340 -0.004 0.000 0.235 147 R C 2.136 178.414 176.300 -0.037 0.000 1.131 147 R CA 1.415 57.495 56.100 -0.034 0.000 0.960 147 R CB -0.612 29.665 30.300 -0.039 0.000 0.856 147 R HN 0.489 nan 8.270 nan 0.000 0.436 148 L N 1.414 122.613 121.223 -0.041 0.000 2.012 148 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 148 L C 2.416 179.266 176.870 -0.034 0.000 1.073 148 L CA 1.900 56.712 54.840 -0.047 0.000 0.748 148 L CB -0.624 41.407 42.059 -0.048 0.000 0.891 148 L HN 0.075 nan 8.230 nan 0.000 0.431 149 Q N -0.739 119.049 119.800 -0.020 0.000 2.050 149 Q HA -0.220 4.118 4.340 -0.004 0.000 0.202 149 Q C 2.512 178.507 176.000 -0.009 0.000 0.980 149 Q CA 2.357 58.156 55.803 -0.008 0.000 0.840 149 Q CB -0.704 28.034 28.738 -0.001 0.000 0.898 149 Q HN 0.592 nan 8.270 nan 0.000 0.424 150 S N -0.614 115.078 115.700 -0.013 0.000 2.400 150 S HA -0.176 4.292 4.470 -0.004 0.000 0.232 150 S C 1.840 176.430 174.600 -0.016 0.000 1.025 150 S CA 1.642 59.835 58.200 -0.012 0.000 0.993 150 S CB -0.662 62.529 63.200 -0.014 0.000 0.808 150 S HN 0.647 nan 8.310 nan 0.000 0.478 151 S N -0.197 115.488 115.700 -0.024 0.000 2.555 151 S HA 0.281 4.748 4.470 -0.004 0.000 0.230 151 S C 1.379 175.965 174.600 -0.024 0.000 0.978 151 S CA 1.012 59.194 58.200 -0.031 0.000 0.934 151 S CB -0.526 62.645 63.200 -0.048 0.000 0.766 151 S HN 1.467 nan 8.310 nan 0.000 0.533 152 G N -0.413 108.378 108.800 -0.014 0.000 2.141 152 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.164 152 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.164 152 G C -0.247 174.656 174.900 0.005 0.000 1.009 152 G CA -0.209 44.889 45.100 -0.004 0.000 0.677 152 G HN 0.674 nan 8.290 nan 0.000 0.508 153 V N 2.099 122.014 119.914 0.002 0.000 2.459 153 V HA 0.651 4.768 4.120 -0.004 0.000 0.295 153 V C 0.785 176.894 176.094 0.025 0.000 1.029 153 V CA -0.951 61.359 62.300 0.017 0.000 0.874 153 V CB 1.796 33.615 31.823 -0.006 0.000 0.985 153 V HN 0.409 nan 8.190 nan 0.000 0.438 154 M N 5.938 125.563 119.600 0.040 0.000 2.266 154 M HA 0.278 4.756 4.480 -0.004 0.000 0.340 154 M C -0.942 175.385 176.300 0.046 0.000 1.486 154 M CA 0.240 55.565 55.300 0.042 0.000 1.209 154 M CB 0.557 33.187 32.600 0.049 0.000 1.714 154 M HN 0.439 nan 8.290 nan 0.000 0.459 155 V N 5.718 125.654 119.914 0.036 0.000 2.383 155 V HA 0.608 4.726 4.120 -0.004 0.000 0.275 155 V C 0.284 176.401 176.094 0.038 0.000 1.036 155 V CA -0.751 61.570 62.300 0.035 0.000 0.889 155 V CB 0.900 32.734 31.823 0.018 0.000 0.985 155 V HN 0.902 nan 8.190 nan 0.000 0.459 156 A N 5.369 128.216 122.820 0.045 0.000 2.318 156 A HA 0.887 5.204 4.320 -0.004 0.000 0.317 156 A C -0.528 177.082 177.584 0.042 0.000 1.159 156 A CA -0.535 51.528 52.037 0.044 0.000 0.799 156 A CB 1.619 20.650 19.000 0.051 0.000 1.194 156 A HN 1.330 nan 8.150 nan 0.000 0.479 157 V N -0.170 119.765 119.914 0.034 0.000 2.876 157 V HA 0.927 5.045 4.120 -0.004 0.000 0.312 157 V C 0.221 176.334 176.094 0.032 0.000 1.085 157 V CA -0.517 61.805 62.300 0.037 0.000 0.945 157 V CB 1.255 33.095 31.823 0.030 0.000 1.017 157 V HN 1.730 nan 8.190 nan 0.000 0.428 158 A N 2.744 125.591 122.820 0.045 0.000 2.425 158 A HA 0.736 5.053 4.320 -0.004 0.000 0.249 158 A C 1.429 179.025 177.584 0.019 0.000 1.084 158 A CA 0.174 52.235 52.037 0.041 0.000 0.781 158 A CB 0.817 19.856 19.000 0.064 0.000 1.019 158 A HN 2.141 nan 8.150 nan 0.000 0.490 159 A N 1.992 124.808 122.820 -0.007 0.000 2.014 159 A HA 0.456 4.774 4.320 -0.004 0.000 0.218 159 A C 1.478 179.031 177.584 -0.052 0.000 1.163 159 A CA 1.572 53.593 52.037 -0.028 0.000 0.652 159 A CB -0.896 18.060 19.000 -0.073 0.000 0.808 159 A HN 2.844 nan 8.150 nan 0.000 0.449 160 G N -1.536 107.238 108.800 -0.045 0.000 2.570 160 G HA2 -0.014 3.943 3.960 -0.004 0.000 0.686 160 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.686 160 G C -0.689 174.176 174.900 -0.059 0.000 1.257 160 G CA -0.203 44.820 45.100 -0.129 0.000 0.846 160 G HN 0.259 nan 8.290 nan 0.000 0.627 161 N N 0.232 118.889 118.700 -0.072 0.000 2.467 161 N HA 0.156 4.893 4.740 -0.004 0.000 0.278 161 N C 0.796 176.334 175.510 0.048 0.000 1.306 161 N CA -0.137 52.968 53.050 0.092 0.000 0.905 161 N CB 0.388 38.871 38.487 -0.006 0.000 1.236 161 N HN 0.526 nan 8.380 nan 0.000 0.509 162 N N 0.592 119.248 118.700 -0.075 0.000 2.236 162 N HA 0.004 4.742 4.740 -0.004 0.000 0.196 162 N C -0.106 175.428 175.510 0.040 0.000 1.114 162 N CA -0.178 52.841 53.050 -0.050 0.000 0.859 162 N CB 0.119 38.490 38.487 -0.194 0.000 0.982 162 N HN 0.003 nan 8.380 nan 0.000 0.493 163 N N 0.321 119.070 118.700 0.082 0.000 2.714 163 N HA -0.249 4.488 4.740 -0.004 0.000 0.252 163 N C -1.281 174.317 175.510 0.146 0.000 1.014 163 N CA 0.777 53.929 53.050 0.170 0.000 0.735 163 N CB -1.062 37.538 38.487 0.188 0.000 0.924 163 N HN 0.442 nan 8.380 nan 0.000 0.540 164 A N -0.403 122.317 122.820 -0.168 0.000 2.583 164 A HA 0.499 4.816 4.320 -0.004 0.000 0.289 164 A C -1.032 176.087 177.584 -0.775 0.000 1.151 164 A CA -0.523 51.336 52.037 -0.297 0.000 0.695 164 A CB 1.007 20.030 19.000 0.038 0.000 1.290 164 A HN 0.261 nan 8.150 nan 0.000 0.419 165 D N 0.869 120.980 120.400 -0.481 0.000 2.383 165 D HA 0.346 4.984 4.640 -0.004 0.000 0.252 165 D C 1.267 177.557 176.300 -0.016 0.000 1.166 165 D CA 0.728 54.543 54.000 -0.309 0.000 0.879 165 D CB 1.521 42.294 40.800 -0.045 0.000 1.164 165 D HN 0.586 nan 8.370 nan 0.000 0.462 166 A N 4.978 127.794 122.820 -0.007 0.000 2.216 166 A HA -0.182 4.136 4.320 -0.004 0.000 0.214 166 A C 2.046 179.746 177.584 0.193 0.000 1.160 166 A CA 1.097 53.228 52.037 0.158 0.000 0.725 166 A CB -0.371 18.664 19.000 0.059 0.000 0.784 166 A HN 0.790 nan 8.150 nan 0.000 0.472 167 R N -0.142 120.419 120.500 0.101 0.000 2.154 167 R HA -0.158 4.179 4.340 -0.004 0.000 0.248 167 R C 0.367 176.692 176.300 0.043 0.000 1.155 167 R CA 1.913 58.050 56.100 0.061 0.000 0.979 167 R CB -0.540 29.765 30.300 0.007 0.000 0.869 167 R HN 0.340 nan 8.270 nan 0.000 0.452 168 N N -0.570 118.107 118.700 -0.038 0.000 2.276 168 N HA 0.108 4.845 4.740 -0.004 0.000 0.212 168 N C -1.172 174.006 175.510 -0.552 0.000 1.127 168 N CA 0.226 53.107 53.050 -0.281 0.000 0.834 168 N CB 0.398 38.643 38.487 -0.404 0.000 1.014 168 N HN 0.238 nan 8.380 nan 0.000 0.491 169 Y N -0.873 119.516 120.300 0.148 0.000 2.545 169 Y HA 0.504 5.051 4.550 -0.005 0.000 0.348 169 Y C 0.084 176.038 175.900 0.090 0.000 1.002 169 Y CA -0.871 57.300 58.100 0.118 0.000 1.039 169 Y CB 1.837 40.339 38.460 0.070 0.000 1.271 169 Y HN -0.312 nan 8.280 nan 0.000 0.467 170 S N 2.376 118.191 115.700 0.191 0.000 2.536 170 S HA 0.353 4.821 4.470 -0.004 0.000 0.287 170 S C -2.461 172.162 174.600 0.039 0.000 1.101 170 S CA -1.277 56.929 58.200 0.010 0.000 0.950 170 S CB 2.197 65.258 63.200 -0.232 0.000 1.056 170 S HN 0.473 nan 8.310 nan 0.000 0.481 171 P HA 0.158 nan 4.420 nan 0.000 0.253 171 P C 0.974 178.282 177.300 0.012 0.000 1.260 171 P CA 0.097 63.170 63.100 -0.046 0.000 0.800 171 P CB -0.133 31.536 31.700 -0.051 0.000 1.162 172 A N 1.858 124.715 122.820 0.061 0.000 1.927 172 A HA -0.225 4.093 4.320 -0.004 0.000 0.220 172 A C 2.317 179.945 177.584 0.073 0.000 1.185 172 A CA 2.580 54.658 52.037 0.070 0.000 0.639 172 A CB -1.515 17.547 19.000 0.103 0.000 0.820 172 A HN 0.424 nan 8.150 nan 0.000 0.451 173 S N -0.533 115.229 115.700 0.103 0.000 2.607 173 S HA 0.065 4.533 4.470 -0.004 0.000 0.224 173 S C 0.595 175.252 174.600 0.095 0.000 0.969 173 S CA 0.553 58.828 58.200 0.125 0.000 0.927 173 S CB -0.225 63.109 63.200 0.224 0.000 0.772 173 S HN 0.507 nan 8.310 nan 0.000 0.533 174 E N 3.098 123.325 120.200 0.046 0.000 2.299 174 E HA 0.236 4.584 4.350 -0.004 0.000 0.272 174 E C -1.901 174.719 176.600 0.032 0.000 1.043 174 E CA -2.377 54.040 56.400 0.027 0.000 0.895 174 E CB 0.866 30.560 29.700 -0.010 0.000 1.011 174 E HN 0.097 nan 8.360 nan 0.000 0.432 175 P HA -0.120 nan 4.420 nan 0.000 0.218 175 P C 0.819 178.134 177.300 0.026 0.000 1.149 175 P CA 1.374 64.494 63.100 0.033 0.000 0.817 175 P CB 0.163 31.884 31.700 0.034 0.000 0.785 176 S N -1.585 114.127 115.700 0.020 0.000 2.562 176 S HA 0.054 4.522 4.470 -0.004 0.000 0.221 176 S C 0.954 175.564 174.600 0.018 0.000 0.975 176 S CA 0.058 58.269 58.200 0.018 0.000 0.918 176 S CB -1.431 61.776 63.200 0.012 0.000 0.772 176 S HN 0.055 nan 8.310 nan 0.000 0.531 177 V N -1.319 118.605 119.914 0.017 0.000 3.463 177 V HA 0.588 4.705 4.120 -0.004 0.000 0.302 177 V C 0.436 176.544 176.094 0.024 0.000 1.097 177 V CA -1.275 61.036 62.300 0.018 0.000 1.003 177 V CB 0.749 32.579 31.823 0.012 0.000 1.229 177 V HN 0.349 nan 8.190 nan 0.000 0.444 178 C N 1.797 121.113 119.300 0.026 0.000 2.223 178 C HA 0.674 5.132 4.460 -0.004 0.000 0.324 178 C C 0.511 175.509 174.990 0.014 0.000 1.196 178 C CA 0.038 59.072 59.018 0.027 0.000 1.628 178 C CB -1.151 26.613 27.740 0.040 0.000 2.229 178 C HN 0.990 nan 8.230 nan 0.000 0.486 179 T N 5.731 120.284 114.554 -0.001 0.000 2.744 179 T HA 0.433 4.781 4.350 -0.004 0.000 0.291 179 T C -0.197 174.459 174.700 -0.073 0.000 0.957 179 T CA -0.185 61.903 62.100 -0.021 0.000 1.002 179 T CB 0.978 69.839 68.868 -0.013 0.000 0.919 179 T HN 0.555 nan 8.240 nan 0.000 0.468 180 V N 3.467 123.335 119.914 -0.078 0.000 2.357 180 V HA 0.654 4.771 4.120 -0.004 0.000 0.284 180 V C 0.863 176.838 176.094 -0.198 0.000 1.018 180 V CA -0.818 61.407 62.300 -0.124 0.000 0.841 180 V CB 1.469 33.275 31.823 -0.028 0.000 0.991 180 V HN 1.000 nan 8.190 nan 0.000 0.437 181 G N 3.028 111.530 108.800 -0.497 0.000 2.547 181 G HA2 0.708 4.666 3.960 -0.004 0.000 0.291 181 G HA3 0.708 4.666 3.960 -0.004 0.000 0.291 181 G C -0.416 174.423 174.900 -0.103 0.000 1.211 181 G CA -0.156 44.620 45.100 -0.539 0.000 0.950 181 G HN 1.074 nan 8.290 nan 0.000 0.504 182 A N -0.217 122.737 122.820 0.223 0.000 2.350 182 A HA 0.811 5.128 4.320 -0.004 0.000 0.324 182 A C 0.230 178.024 177.584 0.350 0.000 1.118 182 A CA -0.107 52.111 52.037 0.303 0.000 0.783 182 A CB 1.436 20.620 19.000 0.306 0.000 1.236 182 A HN 1.610 nan 8.150 nan 0.000 0.457 183 S N 0.781 116.653 115.700 0.287 0.000 2.677 183 S HA 0.804 5.271 4.470 -0.004 0.000 0.304 183 S C -0.774 173.980 174.600 0.257 0.000 1.108 183 S CA -0.425 57.886 58.200 0.185 0.000 0.944 183 S CB 1.604 64.898 63.200 0.156 0.000 1.127 183 S HN 0.865 nan 8.310 nan 0.000 0.511 184 D N -1.030 119.431 120.400 0.102 0.000 2.506 184 D HA 0.325 4.963 4.640 -0.004 0.000 0.254 184 D C 1.110 177.070 176.300 -0.567 0.000 1.089 184 D CA -1.084 52.876 54.000 -0.065 0.000 1.050 184 D CB 0.609 41.362 40.800 -0.079 0.000 1.221 184 D HN 0.678 nan 8.370 nan 0.000 0.589 185 R N -0.995 118.706 120.500 -1.333 0.000 2.285 185 R HA -0.069 4.269 4.340 -0.004 0.000 0.213 185 R C 0.279 175.962 176.300 -1.029 0.000 1.068 185 R CA 0.916 55.920 56.100 -1.827 0.000 1.004 185 R CB -0.584 28.467 30.300 -2.082 0.000 0.873 185 R HN 0.397 nan 8.270 nan 0.000 0.467 186 Y N 1.223 121.296 120.300 -0.378 0.000 2.571 186 Y HA 0.219 4.766 4.550 -0.004 0.000 0.275 186 Y C -0.273 175.537 175.900 -0.151 0.000 1.179 186 Y CA -0.774 57.198 58.100 -0.214 0.000 1.242 186 Y CB 0.283 38.638 38.460 -0.176 0.000 1.126 186 Y HN 0.076 nan 8.280 nan 0.000 0.524 187 D N 0.358 120.716 120.400 -0.070 0.000 2.870 187 D HA -0.208 4.429 4.640 -0.004 0.000 0.228 187 D C -0.194 176.072 176.300 -0.057 0.000 1.147 187 D CA 0.552 54.528 54.000 -0.041 0.000 0.757 187 D CB -0.946 39.836 40.800 -0.029 0.000 1.091 187 D HN 0.412 nan 8.370 nan 0.000 0.429 188 R N 0.304 120.774 120.500 -0.050 0.000 2.486 188 R HA 0.435 4.772 4.340 -0.004 0.000 0.286 188 R C 0.824 177.059 176.300 -0.109 0.000 0.999 188 R CA -0.841 55.213 56.100 -0.076 0.000 0.993 188 R CB 1.444 31.716 30.300 -0.047 0.000 1.084 188 R HN 0.037 nan 8.270 nan 0.000 0.487 189 R N 1.406 121.809 120.500 -0.161 0.000 2.537 189 R HA -0.022 4.316 4.340 -0.004 0.000 0.281 189 R C -0.535 175.687 176.300 -0.131 0.000 0.988 189 R CA 0.335 56.342 56.100 -0.156 0.000 1.077 189 R CB 0.458 30.670 30.300 -0.148 0.000 0.932 189 R HN 0.578 nan 8.270 nan 0.000 0.409 190 S N 2.340 117.937 115.700 -0.172 0.000 2.563 190 S HA -0.081 4.386 4.470 -0.004 0.000 0.284 190 S C 1.326 175.615 174.600 -0.517 0.000 1.331 190 S CA -0.163 57.775 58.200 -0.436 0.000 1.047 190 S CB 1.552 64.263 63.200 -0.816 0.000 0.859 190 S HN 0.785 nan 8.310 nan 0.000 0.514 191 S N 1.351 116.795 115.700 -0.427 0.000 2.383 191 S HA -0.156 4.311 4.470 -0.004 0.000 0.229 191 S C 1.383 175.911 174.600 -0.119 0.000 1.030 191 S CA 1.786 59.884 58.200 -0.170 0.000 1.002 191 S CB -0.432 62.764 63.200 -0.007 0.000 0.829 191 S HN 0.744 nan 8.310 nan 0.000 0.467 192 F N 0.900 120.905 119.950 0.091 0.000 2.754 192 F HA 0.512 5.036 4.527 -0.005 0.000 0.297 192 F C 0.961 176.814 175.800 0.088 0.000 1.122 192 F CA -0.404 57.643 58.000 0.077 0.000 1.400 192 F CB -1.021 38.011 39.000 0.052 0.000 1.117 192 F HN 0.006 nan 8.300 nan 0.000 0.587 193 S N 1.859 117.465 115.700 -0.158 0.000 2.533 193 S HA 0.121 4.589 4.470 -0.004 0.000 0.282 193 S C 0.370 175.069 174.600 0.165 0.000 1.304 193 S CA -0.628 57.628 58.200 0.093 0.000 1.063 193 S CB -0.150 63.110 63.200 0.099 0.000 0.881 193 S HN 0.300 nan 8.310 nan 0.000 0.493 194 N N 2.328 121.074 118.700 0.076 0.000 2.326 194 N HA 0.344 5.082 4.740 -0.004 0.000 0.239 194 N C -0.363 175.188 175.510 0.070 0.000 1.301 194 N CA 0.240 53.249 53.050 -0.068 0.000 0.909 194 N CB 0.151 38.541 38.487 -0.161 0.000 1.156 194 N HN 0.732 nan 8.380 nan 0.000 0.462 195 Y N -3.300 117.062 120.300 0.103 0.000 2.896 195 Y HA 0.809 5.356 4.550 -0.004 0.000 0.317 195 Y C 0.273 176.236 175.900 0.106 0.000 1.444 195 Y CA -0.989 57.192 58.100 0.135 0.000 1.084 195 Y CB 0.560 39.125 38.460 0.174 0.000 1.382 195 Y HN 0.759 nan 8.280 nan 0.000 0.471 196 G N -0.248 108.780 108.800 0.381 0.000 2.423 196 G HA2 0.052 4.009 3.960 -0.004 0.000 0.684 196 G HA3 0.052 4.009 3.960 -0.004 0.000 0.684 196 G C 0.223 175.215 174.900 0.153 0.000 1.309 196 G CA -0.189 45.056 45.100 0.242 0.000 0.950 196 G HN 1.297 nan 8.290 nan 0.000 0.587 197 S N -1.420 114.348 115.700 0.113 0.000 2.400 197 S HA -0.121 4.346 4.470 -0.004 0.000 0.232 197 S C 2.431 177.067 174.600 0.060 0.000 1.025 197 S CA 2.762 61.006 58.200 0.075 0.000 0.993 197 S CB -0.200 63.036 63.200 0.060 0.000 0.808 197 S HN 1.739 nan 8.310 nan 0.000 0.478 198 V N 1.921 121.870 119.914 0.058 0.000 3.041 198 V HA 0.192 4.309 4.120 -0.004 0.000 0.260 198 V C 0.681 176.791 176.094 0.026 0.000 1.105 198 V CA 0.295 62.621 62.300 0.044 0.000 1.125 198 V CB -0.387 31.467 31.823 0.051 0.000 0.730 198 V HN 0.374 nan 8.190 nan 0.000 0.479 199 L N 1.192 122.426 121.223 0.019 0.000 2.578 199 L HA 0.027 4.365 4.340 -0.004 0.000 0.279 199 L C 1.297 178.161 176.870 -0.011 0.000 1.227 199 L CA 1.083 55.901 54.840 -0.037 0.000 0.900 199 L CB 0.208 42.230 42.059 -0.062 0.000 1.144 199 L HN 0.399 nan 8.230 nan 0.000 0.496 200 D N 2.585 122.967 120.400 -0.029 0.000 2.324 200 D HA 0.155 4.793 4.640 -0.004 0.000 0.212 200 D C 0.291 176.606 176.300 0.025 0.000 0.984 200 D CA 0.642 54.648 54.000 0.010 0.000 0.885 200 D CB 1.327 42.138 40.800 0.018 0.000 0.996 200 D HN 0.318 nan 8.370 nan 0.000 0.505 201 I N -0.814 119.736 120.570 -0.034 0.000 2.897 201 I HA 0.270 4.437 4.170 -0.004 0.000 0.299 201 I C -1.967 174.076 176.117 -0.123 0.000 1.527 201 I CA -0.713 60.606 61.300 0.032 0.000 0.979 201 I CB 1.892 39.926 38.000 0.057 0.000 1.360 201 I HN -0.333 nan 8.210 nan 0.000 0.495 202 F N 3.208 123.191 119.950 0.054 0.000 2.507 202 F HA 0.866 5.390 4.527 -0.004 0.000 0.327 202 F C 0.787 176.610 175.800 0.038 0.000 1.068 202 F CA -0.135 57.895 58.000 0.050 0.000 0.965 202 F CB 2.214 41.241 39.000 0.044 0.000 1.192 202 F HN 0.507 nan 8.300 nan 0.000 0.476 203 G N 1.237 110.142 108.800 0.174 0.000 2.680 203 G HA2 0.617 4.574 3.960 -0.004 0.000 0.290 203 G HA3 0.617 4.574 3.960 -0.004 0.000 0.290 203 G C -3.265 171.622 174.900 -0.022 0.000 1.355 203 G CA -2.066 43.059 45.100 0.041 0.000 0.903 203 G HN 0.212 nan 8.290 nan 0.000 0.474 204 P HA 0.222 nan 4.420 nan 0.000 0.263 204 P C 0.595 177.805 177.300 -0.150 0.000 1.195 204 P CA 0.520 63.389 63.100 -0.386 0.000 0.762 204 P CB 1.273 32.212 31.700 -1.269 0.000 0.799 205 G N 1.693 110.611 108.800 0.198 0.000 3.314 205 G HA2 0.044 4.001 3.960 -0.004 0.000 0.230 205 G HA3 0.044 4.001 3.960 -0.004 0.000 0.230 205 G C -0.156 175.011 174.900 0.444 0.000 1.058 205 G CA 0.110 45.393 45.100 0.304 0.000 0.926 205 G HN 0.413 nan 8.290 nan 0.000 0.564 206 T N 2.280 117.140 114.554 0.510 0.000 2.767 206 T HA 0.444 4.791 4.350 -0.004 0.000 0.284 206 T C -0.735 174.260 174.700 0.492 0.000 0.973 206 T CA -0.128 62.253 62.100 0.468 0.000 0.996 206 T CB 1.364 70.430 68.868 0.329 0.000 0.927 206 T HN 0.183 nan 8.240 nan 0.000 0.456 207 D N 2.040 122.644 120.400 0.340 0.000 2.848 207 D HA -0.126 4.511 4.640 -0.004 0.000 0.245 207 D C -0.553 175.974 176.300 0.379 0.000 1.122 207 D CA 0.435 54.616 54.000 0.303 0.000 0.769 207 D CB -0.795 40.156 40.800 0.252 0.000 1.025 207 D HN 0.327 nan 8.370 nan 0.000 0.423 208 I N 1.240 121.960 120.570 0.251 0.000 2.312 208 I HA 0.222 4.389 4.170 -0.004 0.000 0.290 208 I C 0.734 176.955 176.117 0.174 0.000 1.008 208 I CA -0.917 60.482 61.300 0.165 0.000 1.226 208 I CB 1.022 39.139 38.000 0.195 0.000 1.371 208 I HN 0.073 nan 8.210 nan 0.000 0.468 209 L N 6.571 127.831 121.223 0.061 0.000 2.367 209 L HA 0.474 4.812 4.340 -0.004 0.000 0.275 209 L C 0.261 176.939 176.870 -0.320 0.000 1.129 209 L CA 1.045 55.853 54.840 -0.053 0.000 0.839 209 L CB 0.896 42.950 42.059 -0.008 0.000 1.133 209 L HN 0.743 nan 8.230 nan 0.000 0.453 210 S N 1.565 116.886 115.700 -0.631 0.000 2.727 210 S HA 0.613 5.080 4.470 -0.004 0.000 0.278 210 S C -0.773 173.338 174.600 -0.815 0.000 1.186 210 S CA -0.089 57.529 58.200 -0.969 0.000 0.836 210 S CB 0.843 63.317 63.200 -1.210 0.000 1.186 210 S HN 0.882 nan 8.310 nan 0.000 0.499 211 T N 0.542 114.725 114.554 -0.617 0.000 2.903 211 T HA 0.370 4.717 4.350 -0.004 0.000 0.314 211 T C -0.390 174.372 174.700 0.103 0.000 1.078 211 T CA -0.202 61.676 62.100 -0.371 0.000 1.114 211 T CB 0.318 68.801 68.868 -0.642 0.000 0.987 211 T HN 0.549 nan 8.240 nan 0.000 0.548 212 W N 2.239 123.528 121.300 -0.019 0.000 3.047 212 W HA 0.491 5.149 4.660 -0.004 0.000 0.341 212 W C -0.485 176.129 176.519 0.159 0.000 1.225 212 W CA -1.663 55.734 57.345 0.086 0.000 1.150 212 W CB 1.613 31.113 29.460 0.067 0.000 1.470 212 W HN 0.930 nan 8.180 nan 0.000 0.578 213 I N 0.748 121.200 120.570 -0.196 0.000 3.060 213 I HA 0.501 4.668 4.170 -0.004 0.000 0.285 213 I C 1.140 177.320 176.117 0.104 0.000 1.190 213 I CA 0.997 62.253 61.300 -0.072 0.000 1.363 213 I CB 0.172 38.024 38.000 -0.246 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.301 111.133 108.800 0.054 0.000 2.198 214 G HA2 -0.028 3.929 3.960 -0.004 0.000 0.260 214 G HA3 -0.028 3.929 3.960 -0.004 0.000 0.260 214 G C 0.952 175.847 174.900 -0.007 0.000 1.025 214 G CA 0.319 45.444 45.100 0.042 0.000 0.769 214 G HN 2.272 nan 8.290 nan 0.000 0.507 215 G N -1.835 106.907 108.800 -0.096 0.000 2.198 215 G HA2 0.039 3.997 3.960 -0.004 0.000 0.260 215 G HA3 0.039 3.997 3.960 -0.004 0.000 0.260 215 G C 0.509 175.288 174.900 -0.201 0.000 1.025 215 G CA 1.450 46.286 45.100 -0.439 0.000 0.769 215 G HN 1.949 nan 8.290 nan 0.000 0.507 216 S N -1.358 114.431 115.700 0.148 0.000 2.776 216 S HA 0.940 5.407 4.470 -0.004 0.000 0.306 216 S C 0.390 175.158 174.600 0.280 0.000 1.114 216 S CA 0.780 59.102 58.200 0.203 0.000 0.973 216 S CB 1.704 65.023 63.200 0.200 0.000 1.250 216 S HN 1.475 nan 8.310 nan 0.000 0.549 217 T N -0.594 114.031 114.554 0.118 0.000 2.883 217 T HA 0.825 5.172 4.350 -0.004 0.000 0.301 217 T C -1.066 173.588 174.700 -0.078 0.000 1.158 217 T CA -0.993 61.084 62.100 -0.038 0.000 1.007 217 T CB 1.591 70.334 68.868 -0.208 0.000 1.186 217 T HN 0.997 nan 8.240 nan 0.000 0.499 218 R N -0.270 120.157 120.500 -0.121 0.000 2.712 218 R HA 0.693 5.030 4.340 -0.004 0.000 0.272 218 R C -1.706 174.552 176.300 -0.070 0.000 1.032 218 R CA -1.003 54.981 56.100 -0.193 0.000 0.874 218 R CB 0.999 31.019 30.300 -0.466 0.000 1.256 218 R HN 0.530 nan 8.270 nan 0.000 0.468 219 S N 1.268 116.915 115.700 -0.090 0.000 2.437 219 S HA 0.656 5.123 4.470 -0.004 0.000 0.305 219 S C -0.001 174.537 174.600 -0.103 0.000 1.109 219 S CA -0.721 57.480 58.200 0.001 0.000 1.099 219 S CB 0.540 63.755 63.200 0.025 0.000 1.004 219 S HN 0.490 nan 8.310 nan 0.000 0.475 220 I N -0.747 119.750 120.570 -0.121 0.000 3.264 220 I HA 0.806 4.974 4.170 -0.004 0.000 0.315 220 I C -0.719 175.357 176.117 -0.067 0.000 1.154 220 I CA -0.885 60.300 61.300 -0.193 0.000 0.962 220 I CB 2.219 39.995 38.000 -0.374 0.000 1.265 220 I HN 0.370 nan 8.210 nan 0.000 0.463 221 S N 0.181 115.834 115.700 -0.078 0.000 2.542 221 S HA 0.986 5.453 4.470 -0.004 0.000 0.293 221 S C -0.330 174.133 174.600 -0.229 0.000 1.089 221 S CA -0.357 57.834 58.200 -0.015 0.000 0.961 221 S CB 1.788 65.030 63.200 0.071 0.000 1.062 221 S HN 1.316 nan 8.310 nan 0.000 0.483 222 G N 0.281 109.008 108.800 -0.121 0.000 2.340 222 G HA2 0.315 4.272 3.960 -0.004 0.000 0.300 222 G HA3 0.315 4.272 3.960 -0.004 0.000 0.300 222 G C 0.342 175.367 174.900 0.208 0.000 1.488 222 G CA -0.005 44.940 45.100 -0.259 0.000 0.878 222 G HN 0.725 nan 8.290 nan 0.000 0.618 223 T N -1.841 112.874 114.554 0.268 0.000 2.977 223 T HA -0.034 4.313 4.350 -0.004 0.000 0.271 223 T C 2.269 177.051 174.700 0.137 0.000 1.105 223 T CA 2.266 64.500 62.100 0.223 0.000 1.116 223 T CB -0.128 68.841 68.868 0.168 0.000 0.878 223 T HN 0.459 nan 8.240 nan 0.000 0.509 224 S N 1.183 116.951 115.700 0.115 0.000 2.419 224 S HA 0.022 4.489 4.470 -0.004 0.000 0.233 224 S C 1.720 176.363 174.600 0.072 0.000 1.016 224 S CA 1.279 59.544 58.200 0.108 0.000 0.974 224 S CB -0.375 62.934 63.200 0.181 0.000 0.786 224 S HN 0.401 nan 8.310 nan 0.000 0.492 225 M N 0.563 120.229 119.600 0.110 0.000 2.435 225 M HA 0.301 4.778 4.480 -0.004 0.000 0.265 225 M C 2.122 178.567 176.300 0.241 0.000 1.104 225 M CA 0.589 55.985 55.300 0.159 0.000 1.140 225 M CB -0.681 32.032 32.600 0.190 0.000 1.372 225 M HN 0.267 nan 8.290 nan 0.000 0.456 226 A N -0.557 122.388 122.820 0.208 0.000 1.897 226 A HA -0.105 4.212 4.320 -0.004 0.000 0.215 226 A C 2.247 179.931 177.584 0.167 0.000 1.181 226 A CA 2.069 54.217 52.037 0.185 0.000 0.620 226 A CB -1.196 17.884 19.000 0.133 0.000 0.821 226 A HN 0.423 nan 8.150 nan 0.000 0.443 227 T N 0.987 115.610 114.554 0.116 0.000 2.635 227 T HA -0.112 4.235 4.350 -0.004 0.000 0.267 227 T C -0.262 174.481 174.700 0.071 0.000 1.040 227 T CA 1.906 64.055 62.100 0.080 0.000 1.156 227 T CB -1.174 67.736 68.868 0.068 0.000 0.863 227 T HN 0.505 nan 8.240 nan 0.000 0.430 228 P HA -0.055 nan 4.420 nan 0.000 0.223 228 P C 0.755 178.021 177.300 -0.057 0.000 1.151 228 P CA 1.272 64.359 63.100 -0.021 0.000 0.787 228 P CB -0.149 31.508 31.700 -0.071 0.000 0.788 229 H N -0.305 118.733 119.070 -0.053 0.000 2.321 229 H HA -0.083 4.470 4.556 -0.004 0.000 0.300 229 H C 2.048 177.354 175.328 -0.036 0.000 1.087 229 H CA 1.522 57.521 56.048 -0.082 0.000 1.319 229 H CB -0.941 28.758 29.762 -0.106 0.000 1.379 229 H HN -0.117 nan 8.280 nan 0.000 0.501 230 V N 0.475 120.465 119.914 0.127 0.000 2.358 230 V HA -0.232 3.885 4.120 -0.004 0.000 0.246 230 V C 2.542 178.681 176.094 0.076 0.000 1.047 230 V CA 1.518 63.876 62.300 0.096 0.000 1.035 230 V CB -0.941 30.932 31.823 0.084 0.000 0.658 230 V HN 0.581 nan 8.190 nan 0.000 0.452 231 A N 0.656 123.509 122.820 0.055 0.000 1.877 231 A HA -0.110 4.207 4.320 -0.004 0.000 0.216 231 A C 2.424 180.030 177.584 0.036 0.000 1.186 231 A CA 2.022 54.087 52.037 0.046 0.000 0.620 231 A CB -1.261 17.759 19.000 0.035 0.000 0.822 231 A HN 0.521 nan 8.150 nan 0.000 0.443 232 G N -0.378 108.425 108.800 0.006 0.000 2.422 232 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.218 232 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.218 232 G C 1.478 176.410 174.900 0.054 0.000 1.146 232 G CA 1.169 46.266 45.100 -0.004 0.000 0.769 232 G HN 0.487 nan 8.290 nan 0.000 0.547 233 L N 1.425 122.687 121.223 0.065 0.000 2.046 233 L HA 0.139 4.477 4.340 -0.004 0.000 0.208 233 L C 3.040 180.025 176.870 0.191 0.000 1.077 233 L CA 2.146 57.061 54.840 0.125 0.000 0.747 233 L CB -0.777 41.352 42.059 0.116 0.000 0.896 233 L HN 0.227 nan 8.230 nan 0.000 0.432 234 A N -0.355 122.545 122.820 0.133 0.000 1.883 234 A HA -0.155 4.162 4.320 -0.004 0.000 0.217 234 A C 2.479 180.117 177.584 0.089 0.000 1.186 234 A CA 2.105 54.209 52.037 0.111 0.000 0.624 234 A CB -1.302 17.749 19.000 0.085 0.000 0.822 234 A HN 0.598 nan 8.150 nan 0.000 0.444 235 A N -1.356 121.513 122.820 0.082 0.000 1.883 235 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 235 A C 2.164 179.792 177.584 0.073 0.000 1.186 235 A CA 1.811 53.881 52.037 0.055 0.000 0.624 235 A CB -0.960 18.059 19.000 0.032 0.000 0.822 235 A HN 0.837 nan 8.150 nan 0.000 0.444 236 Y N 0.497 120.792 120.300 -0.009 0.000 2.128 236 Y HA -0.203 4.346 4.550 -0.002 0.000 0.284 236 Y C 1.924 177.823 175.900 -0.002 0.000 1.154 236 Y CA 2.114 60.213 58.100 -0.002 0.000 1.149 236 Y CB -0.306 38.164 38.460 0.017 0.000 0.976 236 Y HN 0.213 nan 8.280 nan 0.000 0.505 237 L N -0.559 120.698 121.223 0.056 0.000 2.156 237 L HA -0.213 4.124 4.340 -0.004 0.000 0.208 237 L C 2.546 179.317 176.870 -0.166 0.000 1.095 237 L CA 1.232 56.022 54.840 -0.085 0.000 0.770 237 L CB -0.439 41.642 42.059 0.036 0.000 0.914 237 L HN 0.351 nan 8.230 nan 0.000 0.439 238 M N -0.991 118.549 119.600 -0.100 0.000 2.132 238 M HA -0.165 4.312 4.480 -0.004 0.000 0.263 238 M C 2.299 178.534 176.300 -0.109 0.000 1.065 238 M CA 1.703 56.944 55.300 -0.099 0.000 1.122 238 M CB -0.507 32.064 32.600 -0.049 0.000 1.365 238 M HN 0.183 nan 8.290 nan 0.000 0.411 239 T N 1.256 115.740 114.554 -0.116 0.000 2.759 239 T HA -0.115 4.232 4.350 -0.004 0.000 0.269 239 T C 1.685 176.291 174.700 -0.157 0.000 1.042 239 T CA 1.086 63.113 62.100 -0.122 0.000 1.140 239 T CB -0.285 68.515 68.868 -0.114 0.000 0.864 239 T HN 0.333 nan 8.240 nan 0.000 0.455 240 L N 0.272 121.354 121.223 -0.235 0.000 2.465 240 L HA 0.120 4.458 4.340 -0.004 0.000 0.224 240 L C 1.989 178.773 176.870 -0.145 0.000 1.145 240 L CA 0.588 55.300 54.840 -0.213 0.000 0.834 240 L CB -0.568 41.318 42.059 -0.289 0.000 0.944 240 L HN 0.520 nan 8.230 nan 0.000 0.451 241 G N -0.016 108.701 108.800 -0.139 0.000 2.148 241 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.254 241 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.254 241 G C 0.943 175.757 174.900 -0.143 0.000 0.981 241 G CA 0.552 45.583 45.100 -0.115 0.000 0.670 241 G HN 0.396 nan 8.290 nan 0.000 0.528 242 K N -0.801 119.472 120.400 -0.212 0.000 2.365 242 K HA 0.225 4.542 4.320 -0.004 0.000 0.197 242 K C 1.155 177.459 176.600 -0.493 0.000 1.042 242 K CA 1.159 57.266 56.287 -0.299 0.000 0.987 242 K CB 0.360 32.684 32.500 -0.294 0.000 0.779 242 K HN 0.367 nan 8.250 nan 0.000 0.484 243 T N -0.504 113.805 114.554 -0.409 0.000 2.665 243 T HA 0.230 4.577 4.350 -0.004 0.000 0.303 243 T C -1.440 173.163 174.700 -0.161 0.000 1.334 243 T CA -0.676 61.223 62.100 -0.335 0.000 1.011 243 T CB 1.729 70.287 68.868 -0.516 0.000 1.573 243 T HN 0.182 nan 8.240 nan 0.000 0.492 244 T N -0.993 113.508 114.554 -0.088 0.000 2.888 244 T HA 0.755 5.102 4.350 -0.004 0.000 0.288 244 T C 1.489 176.180 174.700 -0.015 0.000 1.063 244 T CA -0.005 62.069 62.100 -0.043 0.000 1.010 244 T CB 1.104 69.958 68.868 -0.025 0.000 1.214 244 T HN 0.799 nan 8.240 nan 0.000 0.533 245 A N 0.585 123.404 122.820 -0.001 0.000 1.940 245 A HA 0.223 4.540 4.320 -0.004 0.000 0.219 245 A C 2.516 180.112 177.584 0.020 0.000 1.176 245 A CA 1.999 54.044 52.037 0.015 0.000 0.631 245 A CB -1.509 17.502 19.000 0.018 0.000 0.814 245 A HN 1.329 nan 8.150 nan 0.000 0.446 246 A N -1.322 121.508 122.820 0.016 0.000 2.015 246 A HA 0.061 4.379 4.320 -0.004 0.000 0.219 246 A C 2.129 179.733 177.584 0.033 0.000 1.163 246 A CA 1.837 53.886 52.037 0.021 0.000 0.646 246 A CB -0.308 18.701 19.000 0.015 0.000 0.806 246 A HN 0.416 nan 8.150 nan 0.000 0.448 247 S N -1.369 114.352 115.700 0.036 0.000 2.559 247 S HA 0.408 4.876 4.470 -0.004 0.000 0.226 247 S C 1.793 176.451 174.600 0.097 0.000 1.000 247 S CA 0.308 58.544 58.200 0.061 0.000 0.948 247 S CB 0.409 63.642 63.200 0.056 0.000 0.870 247 S HN 0.695 nan 8.310 nan 0.000 0.497 248 A N 0.561 123.427 122.820 0.077 0.000 1.930 248 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 248 A C 2.304 179.983 177.584 0.158 0.000 1.175 248 A CA 1.473 53.576 52.037 0.110 0.000 0.627 248 A CB -1.266 17.775 19.000 0.068 0.000 0.815 248 A HN 0.634 nan 8.150 nan 0.000 0.443 249 C N -0.319 119.048 119.300 0.112 0.000 2.413 249 C HA -0.122 4.336 4.460 -0.004 0.000 0.276 249 C C 2.779 177.836 174.990 0.112 0.000 1.236 249 C CA 1.674 60.753 59.018 0.102 0.000 1.735 249 C CB -1.250 26.532 27.740 0.070 0.000 2.031 249 C HN 0.677 nan 8.230 nan 0.000 0.474 250 R N -1.503 119.063 120.500 0.109 0.000 2.081 250 R HA -0.183 4.154 4.340 -0.004 0.000 0.235 250 R C 2.320 178.693 176.300 0.122 0.000 1.131 250 R CA 2.244 58.404 56.100 0.100 0.000 0.960 250 R CB -0.842 29.511 30.300 0.089 0.000 0.856 250 R HN 0.781 nan 8.270 nan 0.000 0.436 251 Y N 0.903 121.232 120.300 0.049 0.000 2.145 251 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 251 Y C 1.930 177.872 175.900 0.071 0.000 1.145 251 Y CA 1.866 59.999 58.100 0.055 0.000 1.148 251 Y CB -0.143 38.347 38.460 0.050 0.000 0.981 251 Y HN 0.025 nan 8.280 nan 0.000 0.507 252 I N 0.043 120.738 120.570 0.208 0.000 2.226 252 I HA -0.356 3.811 4.170 -0.004 0.000 0.245 252 I C 2.658 178.810 176.117 0.057 0.000 1.100 252 I CA 1.283 62.666 61.300 0.138 0.000 1.374 252 I CB -0.710 37.396 38.000 0.176 0.000 1.057 252 I HN 0.359 nan 8.210 nan 0.000 0.413 253 A N 0.326 123.180 122.820 0.057 0.000 1.902 253 A HA -0.230 4.087 4.320 -0.004 0.000 0.217 253 A C 1.925 179.512 177.584 0.006 0.000 1.181 253 A CA 2.007 54.072 52.037 0.046 0.000 0.623 253 A CB -0.540 18.491 19.000 0.051 0.000 0.818 253 A HN 0.341 nan 8.150 nan 0.000 0.443 254 D N -0.604 119.769 120.400 -0.046 0.000 2.219 254 D HA -0.076 4.562 4.640 -0.004 0.000 0.205 254 D C 1.866 178.103 176.300 -0.106 0.000 0.970 254 D CA 1.821 55.776 54.000 -0.075 0.000 0.851 254 D CB -0.279 40.464 40.800 -0.096 0.000 0.943 254 D HN 0.632 nan 8.370 nan 0.000 0.488 255 T N -2.469 111.987 114.554 -0.162 0.000 3.069 255 T HA 0.511 4.858 4.350 -0.004 0.000 0.252 255 T C 0.813 175.576 174.700 0.104 0.000 1.053 255 T CA -0.277 61.762 62.100 -0.101 0.000 0.964 255 T CB 0.278 68.965 68.868 -0.302 0.000 1.005 255 T HN 0.040 nan 8.240 nan 0.000 0.532 256 A N 1.784 124.662 122.820 0.097 0.000 2.386 256 A HA 0.408 4.725 4.320 -0.004 0.000 0.246 256 A C 0.206 177.862 177.584 0.121 0.000 1.089 256 A CA -0.560 51.571 52.037 0.157 0.000 0.790 256 A CB -0.310 18.757 19.000 0.112 0.000 1.042 256 A HN 0.612 nan 8.150 nan 0.000 0.497 257 N N 0.500 119.237 118.700 0.061 0.000 2.468 257 N HA 0.226 4.963 4.740 -0.004 0.000 0.265 257 N C -0.614 174.888 175.510 -0.013 0.000 1.199 257 N CA 0.379 53.392 53.050 -0.062 0.000 0.928 257 N CB 0.480 38.878 38.487 -0.148 0.000 1.059 257 N HN 0.487 nan 8.380 nan 0.000 0.467 258 K N 1.275 121.662 120.400 -0.022 0.000 2.206 258 K HA 0.333 4.650 4.320 -0.004 0.000 0.264 258 K C 0.681 177.265 176.600 -0.026 0.000 0.967 258 K CA -0.558 55.722 56.287 -0.011 0.000 0.844 258 K CB 1.722 34.218 32.500 -0.006 0.000 1.099 258 K HN 0.746 nan 8.250 nan 0.000 0.441 259 G N 2.624 111.406 108.800 -0.030 0.000 2.162 259 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.260 259 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.260 259 G C 0.371 175.242 174.900 -0.050 0.000 0.976 259 G CA 0.363 45.440 45.100 -0.039 0.000 0.655 259 G HN 0.709 nan 8.290 nan 0.000 0.533 260 D N -0.142 120.224 120.400 -0.056 0.000 2.234 260 D HA 0.123 4.760 4.640 -0.004 0.000 0.205 260 D C 1.680 177.936 176.300 -0.073 0.000 0.962 260 D CA 0.514 54.479 54.000 -0.058 0.000 0.855 260 D CB 0.119 40.888 40.800 -0.052 0.000 0.951 260 D HN 0.527 nan 8.370 nan 0.000 0.500 261 L N 0.796 121.952 121.223 -0.111 0.000 2.357 261 L HA 0.251 4.588 4.340 -0.004 0.000 0.273 261 L C 0.757 177.540 176.870 -0.145 0.000 1.080 261 L CA -0.568 54.177 54.840 -0.158 0.000 0.803 261 L CB 1.488 43.369 42.059 -0.298 0.000 1.174 261 L HN -0.113 nan 8.230 nan 0.000 0.443 262 S N 0.736 116.357 115.700 -0.131 0.000 2.651 262 S HA 0.335 4.803 4.470 -0.004 0.000 0.291 262 S C 0.327 174.848 174.600 -0.131 0.000 1.141 262 S CA -0.616 57.518 58.200 -0.109 0.000 1.027 262 S CB 1.437 64.590 63.200 -0.078 0.000 1.043 262 S HN 0.742 nan 8.310 nan 0.000 0.530 263 N N -0.339 118.297 118.700 -0.106 0.000 2.735 263 N HA -0.126 4.611 4.740 -0.004 0.000 0.248 263 N C -0.969 174.458 175.510 -0.138 0.000 1.083 263 N CA 0.435 53.420 53.050 -0.108 0.000 0.703 263 N CB -1.458 36.972 38.487 -0.095 0.000 1.005 263 N HN 0.658 nan 8.380 nan 0.000 0.550 264 I N 1.229 121.711 120.570 -0.146 0.000 2.337 264 I HA 0.283 4.451 4.170 -0.004 0.000 0.291 264 I C -1.449 174.611 176.117 -0.095 0.000 1.046 264 I CA -1.724 59.489 61.300 -0.145 0.000 1.324 264 I CB 0.301 38.196 38.000 -0.176 0.000 1.409 264 I HN 0.038 nan 8.210 nan 0.000 0.494 265 P HA 0.038 nan 4.420 nan 0.000 0.269 265 P C -0.190 177.121 177.300 0.019 0.000 1.209 265 P CA -0.296 62.736 63.100 -0.113 0.000 0.776 265 P CB 0.348 31.837 31.700 -0.352 0.000 0.876 266 F N 2.016 121.931 119.950 -0.057 0.000 2.604 266 F HA 0.217 4.742 4.527 -0.004 0.000 0.393 266 F C 1.613 177.424 175.800 0.018 0.000 1.043 266 F CA 2.173 60.163 58.000 -0.016 0.000 1.227 266 F CB -0.255 38.735 39.000 -0.017 0.000 1.016 266 F HN 0.663 nan 8.300 nan 0.000 0.556 267 G N 2.843 111.402 108.800 -0.402 0.000 2.175 267 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.244 267 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.244 267 G C 0.224 175.104 174.900 -0.034 0.000 0.982 267 G CA 0.090 45.079 45.100 -0.185 0.000 0.641 267 G HN 0.843 nan 8.290 nan 0.000 0.527 268 T N 1.396 115.955 114.554 0.007 0.000 2.867 268 T HA 0.588 4.936 4.350 -0.004 0.000 0.282 268 T C 0.779 175.533 174.700 0.090 0.000 1.000 268 T CA 0.106 62.274 62.100 0.113 0.000 1.042 268 T CB 2.175 71.175 68.868 0.220 0.000 0.973 268 T HN 1.359 nan 8.240 nan 0.000 0.465 269 V N 1.953 121.951 119.914 0.141 0.000 2.872 269 V HA 0.310 4.428 4.120 -0.004 0.000 0.307 269 V C 0.549 176.741 176.094 0.164 0.000 1.072 269 V CA -0.595 61.781 62.300 0.126 0.000 1.148 269 V CB 0.347 32.251 31.823 0.134 0.000 0.954 269 V HN 0.818 nan 8.190 nan 0.000 0.490 270 N N 4.360 123.096 118.700 0.060 0.000 3.044 270 N HA 0.454 5.192 4.740 -0.004 0.000 0.254 270 N C -1.199 174.330 175.510 0.032 0.000 1.253 270 N CA -0.263 52.782 53.050 -0.009 0.000 0.944 270 N CB -0.043 38.409 38.487 -0.059 0.000 1.217 270 N HN 0.834 nan 8.380 nan 0.000 0.498 271 L N 2.071 123.370 121.223 0.126 0.000 2.438 271 L HA 0.497 4.835 4.340 -0.004 0.000 0.270 271 L C -1.116 175.874 176.870 0.201 0.000 0.972 271 L CA -0.978 53.944 54.840 0.137 0.000 0.831 271 L CB 2.338 44.481 42.059 0.141 0.000 1.273 271 L HN 0.111 nan 8.230 nan 0.000 0.405 272 L N 3.234 124.539 121.223 0.137 0.000 2.333 272 L HA 0.780 5.117 4.340 -0.004 0.000 0.280 272 L C 0.259 177.224 176.870 0.160 0.000 1.004 272 L CA -0.162 54.770 54.840 0.153 0.000 0.820 272 L CB 1.683 43.795 42.059 0.089 0.000 1.247 272 L HN 0.690 nan 8.230 nan 0.000 0.416 273 A N 4.269 127.188 122.820 0.165 0.000 2.565 273 A HA 0.299 4.616 4.320 -0.004 0.000 0.237 273 A C -1.193 176.540 177.584 0.248 0.000 1.053 273 A CA 0.554 52.696 52.037 0.176 0.000 0.755 273 A CB -0.350 18.730 19.000 0.132 0.000 0.980 273 A HN 0.794 nan 8.150 nan 0.000 0.506 274 Y N 2.642 123.000 120.300 0.097 0.000 2.442 274 Y HA 0.363 4.911 4.550 -0.003 0.000 0.330 274 Y C 0.348 176.340 175.900 0.153 0.000 1.100 274 Y CA -1.500 56.668 58.100 0.113 0.000 1.034 274 Y CB 1.283 39.800 38.460 0.095 0.000 1.285 274 Y HN 0.716 nan 8.280 nan 0.000 0.440 275 N N 2.712 121.297 118.700 -0.193 0.000 2.467 275 N HA -0.057 4.680 4.740 -0.004 0.000 0.184 275 N C 0.101 175.450 175.510 -0.269 0.000 1.106 275 N CA 1.012 53.996 53.050 -0.110 0.000 0.892 275 N CB -0.232 38.248 38.487 -0.011 0.000 0.969 275 N HN 0.699 nan 8.380 nan 0.000 0.454 276 N N -0.676 117.376 118.700 -1.080 0.000 2.716 276 N HA -0.284 4.454 4.740 -0.004 0.000 0.250 276 N C -1.430 174.010 175.510 -0.117 0.000 1.033 276 N CA 0.294 52.929 53.050 -0.692 0.000 0.727 276 N CB -2.074 36.242 38.487 -0.284 0.000 0.950 276 N HN 0.596 nan 8.380 nan 0.000 0.541 277 Y N 1.124 121.353 120.300 -0.119 0.000 2.436 277 Y HA 0.395 4.942 4.550 -0.005 0.000 0.343 277 Y C -0.281 175.631 175.900 0.021 0.000 1.008 277 Y CA -0.286 57.833 58.100 0.031 0.000 1.241 277 Y CB 0.629 39.150 38.460 0.102 0.000 1.153 277 Y HN 0.116 nan 8.280 nan 0.000 0.521 278 Q N 6.115 125.558 119.800 -0.597 0.000 2.339 278 Q HA 0.533 4.870 4.340 -0.004 0.000 0.268 278 Q C -0.064 175.475 176.000 -0.769 0.000 1.027 278 Q CA -0.629 54.837 55.803 -0.560 0.000 0.759 278 Q CB 1.647 30.240 28.738 -0.242 0.000 1.244 278 Q HN 0.889 nan 8.270 nan 0.000 0.464 279 A N 0.000 122.346 122.820 -0.790 0.000 2.254 279 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 279 A CA 0.000 51.751 52.037 -0.477 0.000 0.836 279 A CB 0.000 18.834 19.000 -0.276 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486