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 3l1k_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 0.000 177.366 177.584 -0.363 0.000 1.274 1 A CA 0.000 51.756 52.037 -0.469 0.000 0.836 1 A CB 0.000 18.433 19.000 -0.945 0.000 0.831 2 A N 1.088 123.822 122.820 -0.142 0.000 2.343 2 A HA 0.749 5.066 4.320 -0.005 0.000 0.308 2 A C -0.528 177.038 177.584 -0.030 0.000 1.092 2 A CA -0.324 51.709 52.037 -0.008 0.000 0.751 2 A CB 1.243 20.352 19.000 0.182 0.000 1.203 2 A HN 0.988 nan 8.150 nan 0.000 0.452 3 Q N 2.447 122.239 119.800 -0.014 0.000 2.400 3 Q HA 0.433 4.770 4.340 -0.005 0.000 0.255 3 Q C -0.022 175.970 176.000 -0.013 0.000 1.008 3 Q CA -0.432 55.395 55.803 0.040 0.000 0.841 3 Q CB 0.754 29.580 28.738 0.146 0.000 1.220 3 Q HN 0.837 nan 8.270 nan 0.000 0.474 4 T N 1.283 115.832 114.554 -0.009 0.000 2.899 4 T HA 0.195 4.543 4.350 -0.005 0.000 0.295 4 T C 0.239 174.936 174.700 -0.004 0.000 1.033 4 T CA -0.128 61.967 62.100 -0.009 0.000 1.084 4 T CB 0.271 69.145 68.868 0.010 0.000 0.979 4 T HN 0.876 nan 8.240 nan 0.000 0.532 5 N N -0.404 118.299 118.700 0.005 0.000 2.714 5 N HA -0.120 4.617 4.740 -0.005 0.000 0.252 5 N C -0.019 175.497 175.510 0.010 0.000 1.014 5 N CA 0.434 53.494 53.050 0.016 0.000 0.735 5 N CB -1.449 37.049 38.487 0.019 0.000 0.924 5 N HN 1.069 nan 8.380 nan 0.000 0.540 6 A N 0.049 122.872 122.820 0.005 0.000 2.332 6 A HA 0.537 4.854 4.320 -0.005 0.000 0.258 6 A C -1.749 175.841 177.584 0.009 0.000 1.087 6 A CA -0.986 51.045 52.037 -0.011 0.000 0.802 6 A CB 0.277 19.280 19.000 0.004 0.000 1.042 6 A HN 0.070 nan 8.150 nan 0.000 0.489 7 P HA -0.078 nan 4.420 nan 0.000 0.266 7 P C 1.022 178.301 177.300 -0.034 0.000 1.193 7 P CA -0.083 63.022 63.100 0.007 0.000 0.770 7 P CB 0.274 31.958 31.700 -0.027 0.000 0.836 8 W N 2.869 124.163 121.300 -0.010 0.000 2.342 8 W HA -0.142 4.516 4.660 -0.004 0.000 0.297 8 W C 1.261 177.751 176.519 -0.049 0.000 1.213 8 W CA 1.458 58.779 57.345 -0.040 0.000 1.251 8 W CB -1.981 27.438 29.460 -0.069 0.000 1.136 8 W HN 0.399 nan 8.180 nan 0.000 0.526 9 G N 2.113 110.274 108.800 -1.065 0.000 2.408 9 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.217 9 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.217 9 G C 1.842 176.464 174.900 -0.464 0.000 1.150 9 G CA 1.382 45.809 45.100 -1.121 0.000 0.776 9 G HN 0.289 nan 8.290 nan 0.000 0.542 10 L N 0.616 121.618 121.223 -0.369 0.000 2.017 10 L HA -0.062 4.275 4.340 -0.005 0.000 0.208 10 L C 3.425 180.102 176.870 -0.322 0.000 1.073 10 L CA 1.119 55.605 54.840 -0.590 0.000 0.745 10 L CB -0.605 40.968 42.059 -0.809 0.000 0.894 10 L HN 0.306 nan 8.230 nan 0.000 0.432 11 A N 0.181 122.944 122.820 -0.095 0.000 1.940 11 A HA -0.263 4.054 4.320 -0.005 0.000 0.219 11 A C 2.356 180.020 177.584 0.132 0.000 1.176 11 A CA 1.903 53.984 52.037 0.074 0.000 0.631 11 A CB -0.504 18.544 19.000 0.080 0.000 0.814 11 A HN 0.269 nan 8.150 nan 0.000 0.446 12 R N 0.015 120.572 120.500 0.094 0.000 2.081 12 R HA 0.043 4.380 4.340 -0.005 0.000 0.235 12 R C 1.757 178.149 176.300 0.152 0.000 1.131 12 R CA 1.469 57.656 56.100 0.145 0.000 0.960 12 R CB -0.599 29.811 30.300 0.183 0.000 0.856 12 R HN 0.541 nan 8.270 nan 0.000 0.436 13 I N 0.371 120.996 120.570 0.091 0.000 2.756 13 I HA -0.153 4.014 4.170 -0.005 0.000 0.262 13 I C 0.738 177.066 176.117 0.350 0.000 1.225 13 I CA 1.475 62.874 61.300 0.165 0.000 1.472 13 I CB -0.108 37.907 38.000 0.026 0.000 1.094 13 I HN 0.277 nan 8.210 nan 0.000 0.454 14 S N -1.972 113.968 115.700 0.401 0.000 2.575 14 S HA 0.186 4.654 4.470 -0.005 0.000 0.237 14 S C 0.411 175.366 174.600 0.593 0.000 0.975 14 S CA -0.554 57.948 58.200 0.504 0.000 0.960 14 S CB 0.328 63.839 63.200 0.519 0.000 0.822 14 S HN 0.158 nan 8.310 nan 0.000 0.472 15 S N 1.209 117.200 115.700 0.485 0.000 2.542 15 S HA 0.509 4.977 4.470 -0.005 0.000 0.293 15 S C 0.868 175.469 174.600 0.001 0.000 1.089 15 S CA -0.180 58.200 58.200 0.299 0.000 0.961 15 S CB 1.613 64.945 63.200 0.220 0.000 1.062 15 S HN 0.430 nan 8.310 nan 0.000 0.483 16 T N 0.419 114.925 114.554 -0.080 0.000 3.148 16 T HA 0.297 4.644 4.350 -0.005 0.000 0.253 16 T C 0.365 175.003 174.700 -0.104 0.000 1.134 16 T CA -0.053 61.904 62.100 -0.238 0.000 1.051 16 T CB -0.131 68.637 68.868 -0.167 0.000 0.959 16 T HN 0.294 nan 8.240 nan 0.000 0.525 17 S N 2.272 117.960 115.700 -0.020 0.000 2.549 17 S HA 0.605 5.073 4.470 -0.005 0.000 0.280 17 S C -2.823 171.796 174.600 0.031 0.000 1.109 17 S CA -1.264 56.938 58.200 0.003 0.000 0.905 17 S CB 2.500 65.712 63.200 0.020 0.000 1.081 17 S HN 0.158 nan 8.310 nan 0.000 0.477 18 P HA 0.370 nan 4.420 nan 0.000 0.274 18 P C 0.608 177.913 177.300 0.009 0.000 1.256 18 P CA 0.255 63.362 63.100 0.012 0.000 0.795 18 P CB 0.297 31.977 31.700 -0.032 0.000 1.038 19 G N -1.135 107.654 108.800 -0.018 0.000 2.131 19 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.223 19 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.223 19 G C 0.198 175.117 174.900 0.032 0.000 0.990 19 G CA 0.327 45.417 45.100 -0.017 0.000 0.671 19 G HN 0.945 nan 8.290 nan 0.000 0.521 20 T N -2.671 111.923 114.554 0.066 0.000 2.927 20 T HA 0.780 5.128 4.350 -0.005 0.000 0.286 20 T C 0.903 175.656 174.700 0.088 0.000 1.040 20 T CA 0.547 62.699 62.100 0.087 0.000 1.010 20 T CB 1.987 70.930 68.868 0.125 0.000 1.177 20 T HN 1.259 nan 8.240 nan 0.000 0.546 21 S N -1.355 114.386 115.700 0.069 0.000 2.960 21 S HA 0.306 4.773 4.470 -0.005 0.000 0.256 21 S C -0.065 174.538 174.600 0.005 0.000 1.017 21 S CA -0.538 57.694 58.200 0.054 0.000 1.144 21 S CB -0.041 63.191 63.200 0.054 0.000 1.109 21 S HN 0.796 nan 8.310 nan 0.000 0.638 22 T N 2.647 117.164 114.554 -0.060 0.000 2.807 22 T HA 0.474 4.821 4.350 -0.005 0.000 0.279 22 T C -1.635 172.833 174.700 -0.386 0.000 0.993 22 T CA -0.351 61.604 62.100 -0.242 0.000 0.970 22 T CB 1.149 69.806 68.868 -0.351 0.000 0.950 22 T HN 0.310 nan 8.240 nan 0.000 0.441 23 Y N 3.650 123.707 120.300 -0.404 0.000 2.326 23 Y HA 0.523 5.070 4.550 -0.005 0.000 0.337 23 Y C -1.588 174.151 175.900 -0.267 0.000 1.023 23 Y CA -2.005 55.937 58.100 -0.263 0.000 1.143 23 Y CB 0.289 38.688 38.460 -0.102 0.000 1.183 23 Y HN 0.551 nan 8.280 nan 0.000 0.485 24 Y N 7.192 127.490 120.300 -0.003 0.000 2.352 24 Y HA 0.520 5.067 4.550 -0.005 0.000 0.339 24 Y C -0.955 174.699 175.900 -0.410 0.000 0.992 24 Y CA -1.095 56.936 58.100 -0.115 0.000 1.100 24 Y CB 1.012 39.598 38.460 0.211 0.000 1.192 24 Y HN 0.552 nan 8.280 nan 0.000 0.458 25 Y N -1.069 118.753 120.300 -0.796 0.000 2.624 25 Y HA 0.387 4.934 4.550 -0.006 0.000 0.334 25 Y C -1.170 174.006 175.900 -1.207 0.000 1.155 25 Y CA -1.668 55.740 58.100 -1.154 0.000 1.046 25 Y CB 1.054 38.908 38.460 -1.011 0.000 1.316 25 Y HN 0.551 nan 8.280 nan 0.000 0.457 26 D N 2.630 122.571 120.400 -0.764 0.000 2.425 26 D HA -0.031 4.606 4.640 -0.005 0.000 0.247 26 D C 0.912 177.189 176.300 -0.039 0.000 1.147 26 D CA 0.584 54.408 54.000 -0.293 0.000 0.879 26 D CB 1.188 41.982 40.800 -0.009 0.000 1.179 26 D HN 0.961 nan 8.370 nan 0.000 0.456 27 E N 1.497 121.629 120.200 -0.114 0.000 2.331 27 E HA -0.218 4.129 4.350 -0.005 0.000 0.199 27 E C 1.532 178.174 176.600 0.071 0.000 1.008 27 E CA 1.029 57.412 56.400 -0.028 0.000 0.843 27 E CB -0.129 29.536 29.700 -0.058 0.000 0.761 27 E HN 0.419 nan 8.360 nan 0.000 0.507 28 S N 1.633 117.355 115.700 0.038 0.000 2.383 28 S HA -0.110 4.357 4.470 -0.005 0.000 0.229 28 S C 1.739 176.374 174.600 0.059 0.000 1.030 28 S CA 0.956 59.164 58.200 0.014 0.000 1.002 28 S CB -0.569 62.598 63.200 -0.055 0.000 0.829 28 S HN 0.819 nan 8.310 nan 0.000 0.467 29 A N 0.413 123.334 122.820 0.168 0.000 2.799 29 A HA 0.110 4.427 4.320 -0.005 0.000 0.287 29 A C 1.668 179.323 177.584 0.118 0.000 1.484 29 A CA 1.138 53.307 52.037 0.221 0.000 0.813 29 A CB -2.372 16.732 19.000 0.173 0.000 1.009 29 A HN 2.360 nan 8.150 nan 0.000 0.545 30 G N -2.285 106.561 108.800 0.078 0.000 2.148 30 G HA2 -0.139 3.819 3.960 -0.005 0.000 0.254 30 G HA3 -0.139 3.819 3.960 -0.005 0.000 0.254 30 G C 0.084 174.976 174.900 -0.014 0.000 0.981 30 G CA 1.336 46.451 45.100 0.025 0.000 0.670 30 G HN 2.231 nan 8.290 nan 0.000 0.528 31 Q N 0.019 119.812 119.800 -0.013 0.000 2.286 31 Q HA 0.426 4.764 4.340 -0.005 0.000 0.290 31 Q C 1.590 177.573 176.000 -0.029 0.000 1.049 31 Q CA 2.003 57.793 55.803 -0.021 0.000 0.923 31 Q CB 0.235 28.966 28.738 -0.012 0.000 1.183 31 Q HN 1.824 nan 8.270 nan 0.000 0.383 32 G N 2.503 111.285 108.800 -0.031 0.000 2.199 32 G HA2 -0.281 3.677 3.960 -0.005 0.000 0.254 32 G HA3 -0.281 3.677 3.960 -0.005 0.000 0.254 32 G C 0.094 174.981 174.900 -0.021 0.000 0.982 32 G CA 0.445 45.531 45.100 -0.023 0.000 0.632 32 G HN 1.225 nan 8.290 nan 0.000 0.529 33 S N -1.226 114.453 115.700 -0.034 0.000 2.713 33 S HA 0.785 5.252 4.470 -0.005 0.000 0.283 33 S C 0.019 174.579 174.600 -0.066 0.000 1.161 33 S CA -0.116 58.066 58.200 -0.029 0.000 0.999 33 S CB 2.549 65.734 63.200 -0.025 0.000 1.039 33 S HN 0.964 nan 8.310 nan 0.000 0.548 34 c N 1.162 119.734 118.600 -0.047 0.000 2.609 34 c HA 0.769 5.336 4.570 -0.005 0.000 0.313 34 c C -0.703 173.334 174.090 -0.089 0.000 1.175 34 c CA -0.634 55.604 56.329 -0.151 0.000 1.434 34 c CB 1.095 43.621 42.510 0.027 0.000 2.005 34 c HN 0.763 nan 8.230 nan 0.000 0.471 35 V N 2.701 122.482 119.914 -0.222 0.000 2.483 35 V HA 0.376 4.493 4.120 -0.005 0.000 0.297 35 V C -1.099 174.937 176.094 -0.096 0.000 1.027 35 V CA -0.580 61.679 62.300 -0.067 0.000 0.855 35 V CB 1.108 32.890 31.823 -0.068 0.000 0.995 35 V HN 0.808 nan 8.190 nan 0.000 0.424 36 Y N 2.970 123.322 120.300 0.086 0.000 2.316 36 Y HA 0.496 5.042 4.550 -0.007 0.000 0.331 36 Y C 0.305 176.249 175.900 0.074 0.000 1.083 36 Y CA -0.443 57.743 58.100 0.144 0.000 1.206 36 Y CB 1.686 40.257 38.460 0.185 0.000 1.195 36 Y HN 0.387 nan 8.280 nan 0.000 0.497 37 V N 6.271 126.295 119.914 0.182 0.000 2.313 37 V HA 0.283 4.400 4.120 -0.005 0.000 0.278 37 V C -0.113 176.067 176.094 0.143 0.000 1.017 37 V CA -0.740 61.626 62.300 0.110 0.000 0.823 37 V CB 0.604 32.435 31.823 0.013 0.000 1.010 37 V HN 0.594 nan 8.190 nan 0.000 0.443 38 I N 5.184 125.844 120.570 0.150 0.000 2.291 38 I HA 0.499 4.666 4.170 -0.005 0.000 0.290 38 I C 0.151 176.343 176.117 0.125 0.000 1.050 38 I CA 0.449 61.840 61.300 0.150 0.000 1.245 38 I CB 0.593 38.677 38.000 0.141 0.000 1.405 38 I HN 0.678 nan 8.210 nan 0.000 0.478 39 D N 2.521 122.992 120.400 0.117 0.000 4.052 39 D HA 0.019 4.656 4.640 -0.005 0.000 0.347 39 D C 0.689 177.033 176.300 0.073 0.000 1.574 39 D CA 0.046 54.114 54.000 0.112 0.000 0.972 39 D CB 1.080 41.961 40.800 0.136 0.000 1.472 39 D HN 0.379 nan 8.370 nan 0.000 0.623 40 T N -0.735 113.847 114.554 0.046 0.000 3.148 40 T HA 0.498 4.845 4.350 -0.005 0.000 0.253 40 T C 0.986 175.656 174.700 -0.050 0.000 1.134 40 T CA 1.098 63.177 62.100 -0.035 0.000 1.051 40 T CB -0.028 68.798 68.868 -0.070 0.000 0.959 40 T HN 0.854 nan 8.240 nan 0.000 0.525 41 G N 0.698 109.488 108.800 -0.017 0.000 2.434 41 G HA2 0.153 4.110 3.960 -0.005 0.000 0.671 41 G HA3 0.153 4.110 3.960 -0.005 0.000 0.671 41 G C -1.379 173.486 174.900 -0.059 0.000 1.280 41 G CA -0.699 44.379 45.100 -0.037 0.000 0.975 41 G HN 0.553 nan 8.290 nan 0.000 0.510 42 I N -0.105 120.418 120.570 -0.078 0.000 2.607 42 I HA 0.339 4.506 4.170 -0.005 0.000 0.290 42 I C 0.100 176.180 176.117 -0.061 0.000 1.129 42 I CA -0.630 60.602 61.300 -0.113 0.000 1.042 42 I CB 2.320 40.162 38.000 -0.262 0.000 1.242 42 I HN 0.691 nan 8.210 nan 0.000 0.421 43 E N 4.995 125.217 120.200 0.036 0.000 1.791 43 E HA 0.228 4.575 4.350 -0.005 0.000 0.263 43 E C 0.993 177.718 176.600 0.209 0.000 1.213 43 E CA -0.049 56.418 56.400 0.111 0.000 0.991 43 E CB 0.772 30.560 29.700 0.146 0.000 1.068 43 E HN 0.803 nan 8.360 nan 0.000 0.417 44 A N 2.986 125.845 122.820 0.065 0.000 2.019 44 A HA -0.181 4.136 4.320 -0.005 0.000 0.219 44 A C 2.102 179.808 177.584 0.204 0.000 1.164 44 A CA 1.568 53.637 52.037 0.053 0.000 0.644 44 A CB -0.313 18.668 19.000 -0.032 0.000 0.805 44 A HN 0.638 nan 8.150 nan 0.000 0.449 45 S N -0.997 114.803 115.700 0.168 0.000 2.555 45 S HA -0.069 4.398 4.470 -0.005 0.000 0.230 45 S C 0.869 175.573 174.600 0.174 0.000 0.978 45 S CA -0.031 58.251 58.200 0.137 0.000 0.934 45 S CB -0.649 62.594 63.200 0.071 0.000 0.766 45 S HN 0.610 nan 8.310 nan 0.000 0.533 46 H N 3.721 122.898 119.070 0.179 0.000 3.070 46 H HA 0.129 4.682 4.556 -0.005 0.000 0.313 46 H C -1.814 173.519 175.328 0.009 0.000 0.997 46 H CA -1.195 54.895 56.048 0.069 0.000 1.438 46 H CB 1.017 30.772 29.762 -0.012 0.000 1.455 46 H HN 0.072 nan 8.280 nan 0.000 0.575 47 P HA -0.158 nan 4.420 nan 0.000 0.217 47 P C 1.272 178.634 177.300 0.104 0.000 1.148 47 P CA 1.053 64.218 63.100 0.108 0.000 0.828 47 P CB 0.375 32.098 31.700 0.040 0.000 0.783 48 E N -1.729 118.556 120.200 0.141 0.000 2.265 48 E HA -0.131 4.216 4.350 -0.005 0.000 0.196 48 E C 1.376 177.793 176.600 -0.305 0.000 0.996 48 E CA 0.995 57.267 56.400 -0.214 0.000 0.832 48 E CB -0.425 28.954 29.700 -0.536 0.000 0.756 48 E HN 0.376 nan 8.360 nan 0.000 0.491 49 F N 0.450 120.418 119.950 0.031 0.000 2.698 49 F HA 0.095 4.619 4.527 -0.004 0.000 0.295 49 F C 0.900 176.691 175.800 -0.015 0.000 1.124 49 F CA 0.234 58.224 58.000 -0.018 0.000 1.426 49 F CB 0.038 39.026 39.000 -0.020 0.000 1.120 49 F HN -0.075 nan 8.300 nan 0.000 0.583 50 E N -0.578 119.712 120.200 0.150 0.000 2.722 50 E HA -0.271 4.076 4.350 -0.005 0.000 0.265 50 E C 1.452 178.096 176.600 0.075 0.000 1.081 50 E CA 0.288 56.738 56.400 0.083 0.000 0.781 50 E CB -1.899 27.829 29.700 0.047 0.000 1.372 50 E HN 0.591 nan 8.360 nan 0.000 0.423 51 G N -0.079 108.779 108.800 0.096 0.000 2.179 51 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.260 51 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.260 51 G C 0.695 175.611 174.900 0.027 0.000 0.977 51 G CA 0.545 45.679 45.100 0.057 0.000 0.641 51 G HN 0.362 nan 8.290 nan 0.000 0.533 52 R N 0.231 120.746 120.500 0.025 0.000 2.310 52 R HA 0.524 4.862 4.340 -0.005 0.000 0.202 52 R C 1.219 177.435 176.300 -0.140 0.000 0.933 52 R CA 0.749 56.820 56.100 -0.047 0.000 1.054 52 R CB 0.380 30.656 30.300 -0.040 0.000 0.985 52 R HN 0.564 nan 8.270 nan 0.000 0.489 53 A N 1.634 124.373 122.820 -0.135 0.000 2.340 53 A HA 0.476 4.793 4.320 -0.005 0.000 0.331 53 A C -0.709 176.789 177.584 -0.142 0.000 1.140 53 A CA -0.596 51.271 52.037 -0.283 0.000 0.801 53 A CB 1.000 19.612 19.000 -0.648 0.000 1.234 53 A HN 0.189 nan 8.150 nan 0.000 0.469 54 Q N 1.295 121.036 119.800 -0.100 0.000 2.426 54 Q HA 0.573 4.910 4.340 -0.005 0.000 0.278 54 Q C -1.543 174.470 176.000 0.021 0.000 1.007 54 Q CA -1.053 54.749 55.803 -0.002 0.000 0.850 54 Q CB 1.136 29.919 28.738 0.076 0.000 1.427 54 Q HN 0.494 nan 8.270 nan 0.000 0.391 55 M N 2.506 122.108 119.600 0.003 0.000 2.185 55 M HA 0.157 4.634 4.480 -0.005 0.000 0.357 55 M C 0.672 176.983 176.300 0.018 0.000 1.260 55 M CA -0.259 55.042 55.300 0.003 0.000 1.124 55 M CB 1.164 33.748 32.600 -0.026 0.000 1.600 55 M HN 0.808 nan 8.290 nan 0.000 0.467 56 V N 0.204 120.138 119.914 0.034 0.000 3.612 56 V HA 0.422 4.539 4.120 -0.005 0.000 0.268 56 V C 0.167 176.216 176.094 -0.075 0.000 1.365 56 V CA 0.255 62.579 62.300 0.039 0.000 1.044 56 V CB 0.254 32.146 31.823 0.115 0.000 0.820 56 V HN 0.798 nan 8.190 nan 0.000 0.444 57 K N 0.033 120.307 120.400 -0.210 0.000 2.557 57 K HA 0.664 4.981 4.320 -0.005 0.000 0.261 57 K C -1.058 175.300 176.600 -0.403 0.000 0.932 57 K CA 0.399 56.374 56.287 -0.520 0.000 0.829 57 K CB 2.100 33.904 32.500 -1.160 0.000 1.358 57 K HN 0.246 nan 8.250 nan 0.000 0.430 58 T N 2.335 116.598 114.554 -0.484 0.000 2.896 58 T HA 0.512 4.860 4.350 -0.005 0.000 0.297 58 T C -0.866 173.451 174.700 -0.639 0.000 1.108 58 T CA -0.288 61.596 62.100 -0.361 0.000 1.004 58 T CB 0.541 69.324 68.868 -0.141 0.000 1.159 58 T HN 0.481 nan 8.240 nan 0.000 0.499 59 Y N 1.217 121.360 120.300 -0.261 0.000 2.531 59 Y HA 0.439 4.986 4.550 -0.005 0.000 0.249 59 Y C -0.315 175.137 175.900 -0.747 0.000 1.168 59 Y CA -0.523 57.267 58.100 -0.517 0.000 1.226 59 Y CB 0.374 38.463 38.460 -0.619 0.000 1.177 59 Y HN 0.507 nan 8.280 nan 0.000 0.527 60 Y N -2.767 117.495 120.300 -0.063 0.000 2.773 60 Y HA 0.194 4.741 4.550 -0.005 0.000 0.323 60 Y C 1.015 176.823 175.900 -0.153 0.000 1.183 60 Y CA -2.069 55.950 58.100 -0.135 0.000 1.144 60 Y CB -0.026 38.263 38.460 -0.286 0.000 1.340 60 Y HN -0.009 nan 8.280 nan 0.000 0.531 61 Y N -1.437 118.965 120.300 0.170 0.000 2.497 61 Y HA 0.195 4.742 4.550 -0.004 0.000 0.292 61 Y C 0.688 176.615 175.900 0.045 0.000 1.137 61 Y CA 0.455 58.598 58.100 0.071 0.000 1.285 61 Y CB -0.325 38.169 38.460 0.056 0.000 0.991 61 Y HN 0.232 nan 8.280 nan 0.000 0.556 62 S N -1.205 114.423 115.700 -0.121 0.000 2.588 62 S HA 0.487 4.954 4.470 -0.005 0.000 0.275 62 S C 0.295 174.846 174.600 -0.082 0.000 1.130 62 S CA -0.466 57.714 58.200 -0.035 0.000 0.855 62 S CB 1.646 64.863 63.200 0.027 0.000 1.116 62 S HN 0.159 nan 8.310 nan 0.000 0.472 63 S N 1.320 116.990 115.700 -0.050 0.000 2.558 63 S HA 0.204 4.671 4.470 -0.005 0.000 0.217 63 S C 0.663 175.231 174.600 -0.053 0.000 0.975 63 S CA -0.016 58.151 58.200 -0.056 0.000 0.912 63 S CB -0.075 63.093 63.200 -0.055 0.000 0.776 63 S HN 0.538 nan 8.310 nan 0.000 0.526 64 R N 2.254 122.725 120.500 -0.048 0.000 2.590 64 R HA 0.101 4.438 4.340 -0.005 0.000 0.274 64 R C -0.441 175.814 176.300 -0.075 0.000 1.061 64 R CA -0.180 55.894 56.100 -0.043 0.000 1.081 64 R CB 0.217 30.508 30.300 -0.016 0.000 0.984 64 R HN 0.019 nan 8.270 nan 0.000 0.448 65 D N 1.850 122.204 120.400 -0.076 0.000 2.359 65 D HA 0.060 4.698 4.640 -0.005 0.000 0.250 65 D C 0.739 176.966 176.300 -0.122 0.000 1.264 65 D CA 0.028 53.961 54.000 -0.112 0.000 0.911 65 D CB 0.764 41.490 40.800 -0.125 0.000 1.056 65 D HN 0.675 nan 8.370 nan 0.000 0.499 66 G N 3.582 112.311 108.800 -0.117 0.000 3.088 66 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.212 66 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.212 66 G C 1.088 175.927 174.900 -0.101 0.000 1.173 66 G CA -0.253 44.795 45.100 -0.086 0.000 0.779 66 G HN 0.492 nan 8.290 nan 0.000 0.540 67 N N -0.176 118.425 118.700 -0.164 0.000 2.684 67 N HA 0.160 4.897 4.740 -0.005 0.000 0.220 67 N C 1.709 176.988 175.510 -0.384 0.000 1.037 67 N CA 1.571 54.525 53.050 -0.160 0.000 0.975 67 N CB 0.586 38.998 38.487 -0.125 0.000 1.426 67 N HN 0.286 nan 8.380 nan 0.000 0.450 68 G N 0.422 108.831 108.800 -0.653 0.000 2.481 68 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.200 68 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.200 68 G C 0.939 175.194 174.900 -1.074 0.000 1.012 68 G CA 0.449 44.612 45.100 -1.562 0.000 0.676 68 G HN 0.534 nan 8.290 nan 0.000 0.488 69 H N 1.519 120.259 119.070 -0.551 0.000 2.319 69 H HA -0.092 4.461 4.556 -0.005 0.000 0.299 69 H C 2.695 177.989 175.328 -0.057 0.000 1.092 69 H CA 2.824 58.796 56.048 -0.127 0.000 1.302 69 H CB -0.595 29.147 29.762 -0.034 0.000 1.373 69 H HN 0.455 nan 8.280 nan 0.000 0.497 70 G N -0.647 108.158 108.800 0.009 0.000 2.422 70 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.218 70 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.218 70 G C 1.805 176.679 174.900 -0.044 0.000 1.146 70 G CA 1.167 46.264 45.100 -0.004 0.000 0.769 70 G HN 0.418 nan 8.290 nan 0.000 0.547 71 T N -0.294 114.214 114.554 -0.076 0.000 2.746 71 T HA -0.123 4.224 4.350 -0.005 0.000 0.267 71 T C 2.016 176.764 174.700 0.081 0.000 1.039 71 T CA 1.235 63.346 62.100 0.018 0.000 1.142 71 T CB -0.365 68.482 68.868 -0.035 0.000 0.866 71 T HN 0.398 nan 8.240 nan 0.000 0.444 72 H N 0.172 119.211 119.070 -0.051 0.000 2.321 72 H HA -0.078 4.475 4.556 -0.004 0.000 0.300 72 H C 2.386 177.681 175.328 -0.055 0.000 1.087 72 H CA 1.591 57.651 56.048 0.019 0.000 1.319 72 H CB -0.431 29.433 29.762 0.170 0.000 1.379 72 H HN 0.351 nan 8.280 nan 0.000 0.501 73 C N 0.906 120.217 119.300 0.017 0.000 2.432 73 C HA -0.064 4.394 4.460 -0.005 0.000 0.277 73 C C 3.232 178.193 174.990 -0.049 0.000 1.249 73 C CA 0.972 59.963 59.018 -0.045 0.000 1.725 73 C CB -1.234 26.456 27.740 -0.083 0.000 2.028 73 C HN 0.696 nan 8.230 nan 0.000 0.477 74 A N 0.829 123.639 122.820 -0.016 0.000 1.940 74 A HA 0.014 4.331 4.320 -0.005 0.000 0.219 74 A C 2.390 180.055 177.584 0.136 0.000 1.176 74 A CA 2.142 54.173 52.037 -0.009 0.000 0.631 74 A CB -1.205 17.714 19.000 -0.134 0.000 0.814 74 A HN 0.575 nan 8.150 nan 0.000 0.446 75 G N -1.270 107.625 108.800 0.159 0.000 2.422 75 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.218 75 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.218 75 G C 1.541 176.377 174.900 -0.107 0.000 1.146 75 G CA 1.597 46.710 45.100 0.023 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.793 115.223 114.554 -0.207 0.000 2.821 76 T HA -0.066 4.281 4.350 -0.005 0.000 0.267 76 T C 2.566 177.093 174.700 -0.289 0.000 1.046 76 T CA 1.050 62.952 62.100 -0.331 0.000 1.139 76 T CB -0.128 68.482 68.868 -0.429 0.000 0.871 76 T HN 0.077 nan 8.240 nan 0.000 0.454 77 V N 0.739 120.552 119.914 -0.168 0.000 2.261 77 V HA 0.011 4.128 4.120 -0.005 0.000 0.246 77 V C 2.348 178.377 176.094 -0.109 0.000 1.047 77 V CA 2.064 64.288 62.300 -0.126 0.000 1.015 77 V CB -0.655 31.119 31.823 -0.082 0.000 0.642 77 V HN 0.618 nan 8.190 nan 0.000 0.446 78 G N -0.843 107.926 108.800 -0.052 0.000 4.162 78 G HA2 0.168 4.125 3.960 -0.005 0.000 0.252 78 G HA3 0.168 4.125 3.960 -0.005 0.000 0.252 78 G C 0.305 175.228 174.900 0.039 0.000 1.064 78 G CA 0.613 45.699 45.100 -0.024 0.000 0.850 78 G HN 0.546 nan 8.290 nan 0.000 0.454 79 S N 0.437 116.151 115.700 0.024 0.000 2.593 79 S HA 0.225 4.693 4.470 -0.005 0.000 0.269 79 S C 1.814 176.328 174.600 -0.143 0.000 1.334 79 S CA 0.148 58.292 58.200 -0.093 0.000 1.015 79 S CB 1.436 64.474 63.200 -0.270 0.000 0.912 79 S HN 0.565 nan 8.310 nan 0.000 0.541 80 R N 0.998 121.402 120.500 -0.159 0.000 2.091 80 R HA -0.100 4.237 4.340 -0.005 0.000 0.238 80 R C 1.344 177.501 176.300 -0.238 0.000 1.136 80 R CA 1.871 57.879 56.100 -0.152 0.000 0.959 80 R CB -1.532 28.702 30.300 -0.110 0.000 0.856 80 R HN 0.662 nan 8.270 nan 0.000 0.437 81 T N -0.348 113.959 114.554 -0.412 0.000 3.033 81 T HA 0.073 4.420 4.350 -0.005 0.000 0.248 81 T C 0.697 174.940 174.700 -0.761 0.000 1.040 81 T CA 0.686 62.380 62.100 -0.677 0.000 1.133 81 T CB -0.002 68.209 68.868 -1.096 0.000 0.895 81 T HN 0.288 nan 8.240 nan 0.000 0.465 82 Y N 1.235 121.406 120.300 -0.215 0.000 2.458 82 Y HA 0.521 5.068 4.550 -0.005 0.000 0.256 82 Y C 1.408 177.119 175.900 -0.315 0.000 1.159 82 Y CA -1.201 56.741 58.100 -0.263 0.000 1.261 82 Y CB 0.114 38.396 38.460 -0.297 0.000 1.119 82 Y HN 0.124 nan 8.280 nan 0.000 0.524 83 G N -0.504 108.171 108.800 -0.209 0.000 2.410 83 G HA2 0.409 4.366 3.960 -0.005 0.000 0.330 83 G HA3 0.409 4.366 3.960 -0.005 0.000 0.330 83 G C 0.546 175.273 174.900 -0.289 0.000 1.142 83 G CA -0.386 44.576 45.100 -0.229 0.000 0.902 83 G HN 0.007 nan 8.290 nan 0.000 0.491 84 V N 1.322 121.056 119.914 -0.300 0.000 2.379 84 V HA 0.093 4.211 4.120 -0.005 0.000 0.245 84 V C 1.877 177.872 176.094 -0.166 0.000 1.044 84 V CA 1.991 64.127 62.300 -0.273 0.000 1.036 84 V CB -0.295 31.393 31.823 -0.225 0.000 0.664 84 V HN 0.822 nan 8.190 nan 0.000 0.453 85 A N -0.308 122.440 122.820 -0.121 0.000 2.644 85 A HA 0.422 4.740 4.320 -0.005 0.000 0.343 85 A C 0.806 178.345 177.584 -0.075 0.000 1.324 85 A CA -0.451 51.559 52.037 -0.046 0.000 0.846 85 A CB 0.175 19.185 19.000 0.015 0.000 1.128 85 A HN 0.376 nan 8.150 nan 0.000 0.484 86 K N 0.513 120.841 120.400 -0.120 0.000 2.525 86 K HA 0.025 4.342 4.320 -0.005 0.000 0.192 86 K C 0.664 177.239 176.600 -0.041 0.000 1.029 86 K CA 0.830 57.056 56.287 -0.103 0.000 1.029 86 K CB 0.177 32.586 32.500 -0.151 0.000 0.814 86 K HN 0.543 nan 8.250 nan 0.000 0.503 87 K N 0.107 120.494 120.400 -0.023 0.000 2.501 87 K HA 0.071 4.389 4.320 -0.005 0.000 0.204 87 K C 0.126 176.701 176.600 -0.042 0.000 1.067 87 K CA -0.085 56.191 56.287 -0.017 0.000 1.060 87 K CB 1.292 33.796 32.500 0.005 0.000 0.873 87 K HN -0.074 nan 8.250 nan 0.000 0.540 88 T N 1.277 115.796 114.554 -0.059 0.000 2.802 88 T HA 0.046 4.393 4.350 -0.005 0.000 0.305 88 T C -0.037 174.559 174.700 -0.174 0.000 1.053 88 T CA -0.034 62.004 62.100 -0.104 0.000 1.058 88 T CB 0.633 69.440 68.868 -0.101 0.000 0.988 88 T HN -0.016 nan 8.240 nan 0.000 0.539 89 Q N 2.617 122.251 119.800 -0.275 0.000 2.274 89 Q HA 0.401 4.738 4.340 -0.005 0.000 0.256 89 Q C -0.655 174.899 176.000 -0.743 0.000 0.927 89 Q CA -0.181 55.335 55.803 -0.479 0.000 0.939 89 Q CB 1.396 29.817 28.738 -0.529 0.000 1.201 89 Q HN 0.550 nan 8.270 nan 0.000 0.426 90 L N 3.484 124.291 121.223 -0.694 0.000 2.296 90 L HA 0.492 4.829 4.340 -0.005 0.000 0.286 90 L C -0.801 175.666 176.870 -0.671 0.000 1.023 90 L CA -0.551 53.913 54.840 -0.627 0.000 0.812 90 L CB 0.671 42.456 42.059 -0.455 0.000 1.223 90 L HN 0.390 nan 8.230 nan 0.000 0.421 91 F N 0.959 120.711 119.950 -0.330 0.000 2.477 91 F HA 0.557 5.080 4.527 -0.007 0.000 0.335 91 F C 0.762 176.475 175.800 -0.144 0.000 1.130 91 F CA -1.148 56.661 58.000 -0.317 0.000 0.948 91 F CB 1.834 40.429 39.000 -0.676 0.000 1.154 91 F HN 0.364 nan 8.300 nan 0.000 0.439 92 G N 1.982 110.839 108.800 0.096 0.000 2.338 92 G HA2 0.546 4.503 3.960 -0.005 0.000 0.298 92 G HA3 0.546 4.503 3.960 -0.005 0.000 0.298 92 G C -1.388 173.585 174.900 0.122 0.000 1.140 92 G CA -0.540 44.600 45.100 0.067 0.000 0.860 92 G HN 0.452 nan 8.290 nan 0.000 0.470 93 V N 2.735 122.738 119.914 0.148 0.000 2.409 93 V HA 0.305 4.423 4.120 -0.005 0.000 0.290 93 V C 0.161 176.325 176.094 0.116 0.000 1.017 93 V CA -0.978 61.396 62.300 0.122 0.000 0.841 93 V CB 1.514 33.478 31.823 0.235 0.000 1.003 93 V HN 0.800 nan 8.190 nan 0.000 0.426 94 K N 3.932 124.381 120.400 0.082 0.000 2.183 94 K HA 0.302 4.619 4.320 -0.005 0.000 0.272 94 K C 0.780 177.586 176.600 0.343 0.000 1.113 94 K CA -0.215 56.160 56.287 0.146 0.000 0.949 94 K CB 0.914 33.467 32.500 0.089 0.000 1.365 94 K HN 0.667 nan 8.250 nan 0.000 0.420 95 V N 2.220 122.314 119.914 0.301 0.000 3.590 95 V HA 0.244 4.362 4.120 -0.005 0.000 0.265 95 V C 0.282 176.585 176.094 0.348 0.000 1.239 95 V CA -0.062 62.426 62.300 0.313 0.000 1.117 95 V CB -0.374 31.520 31.823 0.119 0.000 0.818 95 V HN 0.435 nan 8.190 nan 0.000 0.451 96 L N 2.535 123.869 121.223 0.186 0.000 2.329 96 L HA 0.560 4.897 4.340 -0.005 0.000 0.279 96 L C -0.101 176.546 176.870 -0.371 0.000 1.014 96 L CA -0.832 53.993 54.840 -0.025 0.000 0.814 96 L CB 1.649 43.677 42.059 -0.052 0.000 1.257 96 L HN 0.300 nan 8.230 nan 0.000 0.424 97 D N 0.123 120.140 120.400 -0.639 0.000 2.393 97 D HA -0.032 4.606 4.640 -0.005 0.000 0.246 97 D C 0.359 176.400 176.300 -0.431 0.000 1.275 97 D CA -0.361 53.105 54.000 -0.889 0.000 0.979 97 D CB 0.648 40.991 40.800 -0.762 0.000 1.101 97 D HN 0.373 nan 8.370 nan 0.000 0.505 98 D N -1.222 118.968 120.400 -0.349 0.000 2.378 98 D HA -0.073 4.564 4.640 -0.005 0.000 0.222 98 D C 0.592 176.816 176.300 -0.126 0.000 0.980 98 D CA 0.443 54.326 54.000 -0.195 0.000 0.907 98 D CB -0.177 40.545 40.800 -0.129 0.000 0.899 98 D HN 0.312 nan 8.370 nan 0.000 0.527 99 N N -0.197 118.424 118.700 -0.131 0.000 2.336 99 N HA 0.059 4.797 4.740 -0.005 0.000 0.189 99 N C 1.327 176.774 175.510 -0.105 0.000 1.113 99 N CA 0.692 53.690 53.050 -0.088 0.000 0.858 99 N CB 0.999 39.446 38.487 -0.067 0.000 0.970 99 N HN 0.189 nan 8.380 nan 0.000 0.471 100 G N 0.288 109.001 108.800 -0.145 0.000 2.143 100 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.249 100 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.249 100 G C 0.064 174.878 174.900 -0.144 0.000 0.981 100 G CA 0.508 45.509 45.100 -0.165 0.000 0.665 100 G HN 0.438 nan 8.290 nan 0.000 0.528 101 S N -0.561 115.064 115.700 -0.125 0.000 2.608 101 S HA 0.861 5.328 4.470 -0.005 0.000 0.291 101 S C 0.276 174.846 174.600 -0.050 0.000 1.146 101 S CA 0.665 58.813 58.200 -0.086 0.000 1.043 101 S CB 1.667 64.825 63.200 -0.070 0.000 1.037 101 S HN 1.816 nan 8.310 nan 0.000 0.520 102 G N 2.506 111.297 108.800 -0.015 0.000 2.755 102 G HA2 0.405 4.362 3.960 -0.005 0.000 0.297 102 G HA3 0.405 4.362 3.960 -0.005 0.000 0.297 102 G C -1.769 173.135 174.900 0.006 0.000 1.441 102 G CA -0.653 44.482 45.100 0.059 0.000 0.964 102 G HN 0.569 nan 8.290 nan 0.000 0.540 103 Q N 0.635 120.447 119.800 0.019 0.000 2.352 103 Q HA 0.144 4.481 4.340 -0.005 0.000 0.260 103 Q C 0.611 176.643 176.000 0.053 0.000 0.976 103 Q CA -0.467 55.325 55.803 -0.019 0.000 0.881 103 Q CB 0.958 29.688 28.738 -0.014 0.000 1.235 103 Q HN 0.617 nan 8.270 nan 0.000 0.419 104 Y N 1.044 121.315 120.300 -0.048 0.000 2.207 104 Y HA -0.254 4.294 4.550 -0.004 0.000 0.287 104 Y C 2.415 178.261 175.900 -0.090 0.000 1.156 104 Y CA 1.596 59.658 58.100 -0.063 0.000 1.182 104 Y CB -0.666 37.760 38.460 -0.056 0.000 0.979 104 Y HN 0.656 nan 8.280 nan 0.000 0.521 105 S N -1.808 113.931 115.700 0.066 0.000 2.382 105 S HA -0.168 4.299 4.470 -0.005 0.000 0.228 105 S C 1.976 176.497 174.600 -0.131 0.000 1.027 105 S CA 1.622 59.803 58.200 -0.032 0.000 0.991 105 S CB -0.978 62.201 63.200 -0.035 0.000 0.823 105 S HN 0.408 nan 8.310 nan 0.000 0.469 106 T N 2.748 117.199 114.554 -0.172 0.000 2.777 106 T HA 0.168 4.515 4.350 -0.005 0.000 0.266 106 T C 1.750 176.230 174.700 -0.368 0.000 1.040 106 T CA 1.312 63.173 62.100 -0.398 0.000 1.141 106 T CB -0.463 68.203 68.868 -0.336 0.000 0.868 106 T HN 0.373 nan 8.240 nan 0.000 0.444 107 I N 0.614 121.105 120.570 -0.132 0.000 2.226 107 I HA -0.137 4.030 4.170 -0.005 0.000 0.245 107 I C 2.228 178.292 176.117 -0.088 0.000 1.100 107 I CA 1.272 62.536 61.300 -0.060 0.000 1.374 107 I CB -0.383 37.654 38.000 0.062 0.000 1.057 107 I HN 0.208 nan 8.210 nan 0.000 0.413 108 I N 0.701 121.211 120.570 -0.099 0.000 2.179 108 I HA -0.308 3.859 4.170 -0.005 0.000 0.242 108 I C 2.806 178.873 176.117 -0.083 0.000 1.088 108 I CA 1.441 62.684 61.300 -0.095 0.000 1.357 108 I CB -0.488 37.454 38.000 -0.096 0.000 1.051 108 I HN 0.189 nan 8.210 nan 0.000 0.409 109 A N 0.853 123.592 122.820 -0.135 0.000 1.940 109 A HA -0.170 4.147 4.320 -0.005 0.000 0.219 109 A C 2.423 180.021 177.584 0.024 0.000 1.176 109 A CA 2.015 53.996 52.037 -0.093 0.000 0.631 109 A CB -1.472 17.398 19.000 -0.216 0.000 0.814 109 A HN 0.490 nan 8.150 nan 0.000 0.446 110 G N -0.865 107.895 108.800 -0.067 0.000 2.422 110 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.218 110 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.218 110 G C 1.640 176.640 174.900 0.166 0.000 1.146 110 G CA 1.145 46.340 45.100 0.159 0.000 0.769 110 G HN 0.474 nan 8.290 nan 0.000 0.547 111 M N 0.564 120.197 119.600 0.054 0.000 2.099 111 M HA -0.031 4.446 4.480 -0.005 0.000 0.262 111 M C 2.189 178.489 176.300 -0.000 0.000 1.067 111 M CA 1.376 56.684 55.300 0.013 0.000 1.124 111 M CB -0.380 32.206 32.600 -0.024 0.000 1.353 111 M HN 0.069 nan 8.290 nan 0.000 0.410 112 D N 0.384 120.794 120.400 0.015 0.000 2.133 112 D HA -0.199 4.438 4.640 -0.005 0.000 0.195 112 D C 1.656 177.964 176.300 0.013 0.000 0.997 112 D CA 1.342 55.345 54.000 0.006 0.000 0.840 112 D CB -0.544 40.272 40.800 0.026 0.000 0.947 112 D HN 0.299 nan 8.370 nan 0.000 0.452 113 F N 1.560 121.492 119.950 -0.030 0.000 2.095 113 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 113 F C 2.228 177.954 175.800 -0.123 0.000 1.104 113 F CA 1.171 59.154 58.000 -0.030 0.000 1.232 113 F CB -0.322 38.711 39.000 0.055 0.000 0.987 113 F HN -0.203 nan 8.300 nan 0.000 0.475 114 V N 0.707 120.511 119.914 -0.183 0.000 2.407 114 V HA -0.299 3.818 4.120 -0.005 0.000 0.248 114 V C 2.771 178.556 176.094 -0.516 0.000 1.055 114 V CA 1.717 63.672 62.300 -0.575 0.000 1.049 114 V CB -1.617 29.856 31.823 -0.582 0.000 0.662 114 V HN 0.522 nan 8.190 nan 0.000 0.455 115 A N -0.806 121.835 122.820 -0.298 0.000 1.940 115 A HA -0.241 4.076 4.320 -0.005 0.000 0.219 115 A C 2.547 179.998 177.584 -0.222 0.000 1.176 115 A CA 2.375 54.283 52.037 -0.213 0.000 0.631 115 A CB -0.601 18.321 19.000 -0.130 0.000 0.814 115 A HN 0.495 nan 8.150 nan 0.000 0.446 116 S N -0.826 114.710 115.700 -0.274 0.000 2.371 116 S HA -0.130 4.338 4.470 -0.005 0.000 0.221 116 S C 1.784 176.182 174.600 -0.337 0.000 1.036 116 S CA 1.337 59.380 58.200 -0.260 0.000 0.965 116 S CB -0.382 62.678 63.200 -0.233 0.000 0.845 116 S HN 0.611 nan 8.310 nan 0.000 0.475 117 D N 1.394 121.445 120.400 -0.581 0.000 2.218 117 D HA -0.150 4.487 4.640 -0.005 0.000 0.204 117 D C 2.024 178.171 176.300 -0.256 0.000 0.976 117 D CA 1.341 54.994 54.000 -0.577 0.000 0.853 117 D CB -0.161 40.009 40.800 -1.050 0.000 0.939 117 D HN 0.674 nan 8.370 nan 0.000 0.481 118 K N -0.085 120.204 120.400 -0.185 0.000 2.211 118 K HA -0.172 4.145 4.320 -0.005 0.000 0.204 118 K C 1.331 177.913 176.600 -0.029 0.000 1.047 118 K CA 1.543 57.835 56.287 0.008 0.000 0.935 118 K CB -0.476 32.042 32.500 0.030 0.000 0.728 118 K HN 0.174 nan 8.250 nan 0.000 0.452 119 N N 0.760 119.409 118.700 -0.085 0.000 2.550 119 N HA -0.050 4.687 4.740 -0.005 0.000 0.186 119 N C 0.472 175.942 175.510 -0.067 0.000 1.110 119 N CA 0.856 53.866 53.050 -0.066 0.000 0.912 119 N CB -0.035 38.407 38.487 -0.076 0.000 0.968 119 N HN 0.430 nan 8.380 nan 0.000 0.448 120 N N -0.238 118.406 118.700 -0.094 0.000 2.280 120 N HA 0.113 4.850 4.740 -0.005 0.000 0.192 120 N C -0.396 175.060 175.510 -0.090 0.000 1.109 120 N CA -0.031 52.963 53.050 -0.094 0.000 0.855 120 N CB 0.491 38.903 38.487 -0.126 0.000 0.974 120 N HN -0.005 nan 8.380 nan 0.000 0.482 121 R N 0.536 120.996 120.500 -0.067 0.000 2.854 121 R HA 0.322 4.660 4.340 -0.005 0.000 0.271 121 R C -0.949 175.377 176.300 0.043 0.000 0.996 121 R CA -0.672 55.408 56.100 -0.034 0.000 0.961 121 R CB 0.595 30.851 30.300 -0.073 0.000 1.182 121 R HN 0.018 nan 8.270 nan 0.000 0.479 122 N N 0.018 118.767 118.700 0.082 0.000 2.527 122 N HA 0.253 4.991 4.740 -0.005 0.000 0.236 122 N C -0.978 174.584 175.510 0.088 0.000 0.999 122 N CA -0.182 52.908 53.050 0.068 0.000 0.935 122 N CB 0.685 39.201 38.487 0.049 0.000 1.132 122 N HN 0.394 nan 8.380 nan 0.000 0.511 123 c N 3.331 121.976 118.600 0.074 0.000 3.465 123 c HA 0.245 4.812 4.570 -0.005 0.000 0.193 123 c C -1.117 172.996 174.090 0.037 0.000 1.515 123 c CA -0.993 55.377 56.329 0.069 0.000 1.340 123 c CB 0.119 42.699 42.510 0.117 0.000 1.928 123 c HN 0.659 nan 8.230 nan 0.000 0.510 124 P HA -0.130 nan 4.420 nan 0.000 0.222 124 P C 1.225 178.524 177.300 -0.002 0.000 1.147 124 P CA 1.459 64.563 63.100 0.007 0.000 0.790 124 P CB 0.270 31.970 31.700 0.001 0.000 0.780 125 K N -0.593 119.803 120.400 -0.006 0.000 2.400 125 K HA 0.300 4.617 4.320 -0.005 0.000 0.194 125 K C 1.342 177.935 176.600 -0.012 0.000 1.033 125 K CA 0.581 56.856 56.287 -0.019 0.000 1.021 125 K CB 0.126 32.606 32.500 -0.033 0.000 0.808 125 K HN 0.278 nan 8.250 nan 0.000 0.505 126 G N -0.066 108.740 108.800 0.009 0.000 2.381 126 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.672 126 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.672 126 G C -1.554 173.377 174.900 0.052 0.000 1.324 126 G CA -0.889 44.225 45.100 0.023 0.000 0.975 126 G HN -0.113 nan 8.290 nan 0.000 0.593 127 V N -0.366 119.591 119.914 0.073 0.000 2.656 127 V HA 0.779 4.896 4.120 -0.005 0.000 0.307 127 V C 0.127 176.293 176.094 0.120 0.000 1.051 127 V CA -0.760 61.620 62.300 0.134 0.000 0.893 127 V CB 1.671 33.602 31.823 0.182 0.000 0.999 127 V HN 1.034 nan 8.190 nan 0.000 0.426 128 V N 2.512 122.518 119.914 0.153 0.000 2.823 128 V HA 0.938 5.056 4.120 -0.005 0.000 0.312 128 V C 0.005 176.213 176.094 0.191 0.000 1.072 128 V CA -0.589 61.786 62.300 0.125 0.000 0.937 128 V CB 2.075 33.948 31.823 0.082 0.000 1.013 128 V HN 1.060 nan 8.190 nan 0.000 0.430 129 A N 1.941 124.843 122.820 0.137 0.000 2.356 129 A HA 0.803 5.120 4.320 -0.005 0.000 0.310 129 A C -0.497 177.151 177.584 0.105 0.000 1.075 129 A CA -0.495 51.634 52.037 0.153 0.000 0.746 129 A CB 1.844 20.899 19.000 0.092 0.000 1.221 129 A HN 0.725 nan 8.150 nan 0.000 0.443 130 S N 1.481 117.247 115.700 0.110 0.000 2.456 130 S HA 0.612 5.079 4.470 -0.005 0.000 0.316 130 S C -1.214 173.437 174.600 0.086 0.000 1.089 130 S CA -0.398 57.850 58.200 0.080 0.000 1.101 130 S CB -0.044 63.191 63.200 0.058 0.000 0.995 130 S HN 0.518 nan 8.310 nan 0.000 0.468 131 L N 4.828 126.097 121.223 0.077 0.000 2.387 131 L HA 0.411 4.749 4.340 -0.005 0.000 0.259 131 L C 0.314 177.238 176.870 0.091 0.000 1.050 131 L CA 0.124 55.013 54.840 0.082 0.000 0.922 131 L CB 1.257 43.353 42.059 0.062 0.000 1.280 131 L HN 0.528 nan 8.230 nan 0.000 0.449 132 S N 4.233 120.006 115.700 0.121 0.000 3.983 132 S HA 0.585 5.052 4.470 -0.005 0.000 0.194 132 S C -0.220 174.488 174.600 0.179 0.000 1.464 132 S CA -0.390 57.907 58.200 0.161 0.000 1.021 132 S CB -0.687 62.628 63.200 0.192 0.000 1.424 132 S HN 0.413 nan 8.310 nan 0.000 0.473 133 L N -2.173 119.116 121.223 0.109 0.000 2.671 133 L HA 1.074 5.411 4.340 -0.005 0.000 0.259 133 L C -0.446 176.476 176.870 0.087 0.000 1.021 133 L CA -0.759 54.129 54.840 0.079 0.000 0.871 133 L CB 0.944 43.050 42.059 0.078 0.000 1.472 133 L HN 0.175 nan 8.230 nan 0.000 0.410 134 G N -1.855 107.007 108.800 0.104 0.000 2.338 134 G HA2 0.702 4.659 3.960 -0.005 0.000 0.295 134 G HA3 0.702 4.659 3.960 -0.005 0.000 0.295 134 G C -1.194 173.832 174.900 0.211 0.000 1.461 134 G CA 0.089 45.289 45.100 0.166 0.000 0.817 134 G HN 1.306 nan 8.290 nan 0.000 0.556 135 G N -1.447 107.559 108.800 0.344 0.000 2.846 135 G HA2 0.824 4.782 3.960 -0.005 0.000 0.299 135 G HA3 0.824 4.782 3.960 -0.005 0.000 0.299 135 G C 0.329 175.472 174.900 0.404 0.000 1.242 135 G CA 0.422 45.710 45.100 0.312 0.000 0.800 135 G HN 1.547 nan 8.290 nan 0.000 0.538 136 G N -1.499 107.459 108.800 0.263 0.000 2.664 136 G HA2 0.388 4.345 3.960 -0.005 0.000 0.242 136 G HA3 0.388 4.345 3.960 -0.005 0.000 0.242 136 G C -0.269 174.737 174.900 0.176 0.000 1.225 136 G CA -0.171 45.006 45.100 0.129 0.000 0.849 136 G HN 0.730 nan 8.290 nan 0.000 0.581 137 Y N 0.600 120.876 120.300 -0.041 0.000 2.810 137 Y HA 0.277 4.824 4.550 -0.005 0.000 0.332 137 Y C 0.647 176.557 175.900 0.018 0.000 1.243 137 Y CA 1.055 59.139 58.100 -0.027 0.000 1.537 137 Y CB 0.517 38.933 38.460 -0.073 0.000 1.265 137 Y HN 0.470 nan 8.280 nan 0.000 0.572 138 S N 3.845 119.065 115.700 -0.800 0.000 2.668 138 S HA 0.270 4.737 4.470 -0.005 0.000 0.277 138 S C 0.476 174.596 174.600 -0.799 0.000 1.170 138 S CA -0.221 57.626 58.200 -0.588 0.000 0.994 138 S CB 0.657 63.599 63.200 -0.431 0.000 1.051 138 S HN 0.903 nan 8.310 nan 0.000 0.484 139 S N 3.816 119.197 115.700 -0.533 0.000 2.399 139 S HA -0.083 4.384 4.470 -0.005 0.000 0.231 139 S C 1.708 176.172 174.600 -0.227 0.000 1.022 139 S CA 1.558 59.579 58.200 -0.299 0.000 0.983 139 S CB -0.587 62.601 63.200 -0.020 0.000 0.803 139 S HN 0.618 nan 8.310 nan 0.000 0.480 140 S N 1.403 116.978 115.700 -0.210 0.000 2.383 140 S HA 0.024 4.491 4.470 -0.005 0.000 0.227 140 S C 1.949 176.410 174.600 -0.232 0.000 1.026 140 S CA 1.091 59.188 58.200 -0.171 0.000 0.981 140 S CB -0.537 62.588 63.200 -0.125 0.000 0.818 140 S HN 0.428 nan 8.310 nan 0.000 0.472 141 V N 2.909 122.601 119.914 -0.369 0.000 2.358 141 V HA -0.156 3.961 4.120 -0.005 0.000 0.246 141 V C 2.109 178.028 176.094 -0.292 0.000 1.047 141 V CA 1.582 63.629 62.300 -0.422 0.000 1.035 141 V CB -0.841 30.518 31.823 -0.773 0.000 0.658 141 V HN 0.383 nan 8.190 nan 0.000 0.452 142 N N 0.280 118.799 118.700 -0.302 0.000 2.120 142 N HA -0.131 4.606 4.740 -0.005 0.000 0.188 142 N C 2.104 177.539 175.510 -0.126 0.000 1.024 142 N CA 1.764 54.697 53.050 -0.196 0.000 0.852 142 N CB -0.494 37.875 38.487 -0.196 0.000 1.003 142 N HN 0.363 nan 8.380 nan 0.000 0.424 143 S N 0.428 116.052 115.700 -0.126 0.000 2.368 143 S HA -0.060 4.407 4.470 -0.005 0.000 0.225 143 S C 2.029 176.582 174.600 -0.077 0.000 1.030 143 S CA 1.077 59.228 58.200 -0.082 0.000 0.999 143 S CB -0.342 62.814 63.200 -0.073 0.000 0.844 143 S HN 0.514 nan 8.310 nan 0.000 0.459 144 A N 1.513 124.274 122.820 -0.098 0.000 1.902 144 A HA 0.096 4.414 4.320 -0.005 0.000 0.217 144 A C 2.347 179.890 177.584 -0.070 0.000 1.181 144 A CA 1.713 53.700 52.037 -0.083 0.000 0.623 144 A CB -1.047 17.894 19.000 -0.097 0.000 0.818 144 A HN 0.517 nan 8.150 nan 0.000 0.443 145 A N -0.187 122.586 122.820 -0.077 0.000 1.898 145 A HA 0.190 4.507 4.320 -0.005 0.000 0.216 145 A C 2.492 180.052 177.584 -0.040 0.000 1.181 145 A CA 1.976 53.980 52.037 -0.054 0.000 0.620 145 A CB -0.969 17.998 19.000 -0.055 0.000 0.819 145 A HN 1.040 nan 8.150 nan 0.000 0.442 146 A N -0.151 122.644 122.820 -0.042 0.000 1.902 146 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 146 A C 2.257 179.824 177.584 -0.028 0.000 1.181 146 A CA 1.510 53.530 52.037 -0.028 0.000 0.623 146 A CB -0.457 18.528 19.000 -0.026 0.000 0.818 146 A HN 0.550 nan 8.150 nan 0.000 0.443 147 R N -1.257 119.221 120.500 -0.037 0.000 2.081 147 R HA -0.097 4.240 4.340 -0.005 0.000 0.235 147 R C 2.127 178.403 176.300 -0.040 0.000 1.131 147 R CA 1.373 57.451 56.100 -0.037 0.000 0.960 147 R CB -0.620 29.655 30.300 -0.041 0.000 0.856 147 R HN 0.480 nan 8.270 nan 0.000 0.436 148 L N 1.504 122.700 121.223 -0.045 0.000 2.012 148 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 148 L C 2.429 179.276 176.870 -0.038 0.000 1.073 148 L CA 1.909 56.718 54.840 -0.052 0.000 0.748 148 L CB -0.661 41.366 42.059 -0.053 0.000 0.891 148 L HN 0.077 nan 8.230 nan 0.000 0.431 149 Q N -0.723 119.063 119.800 -0.024 0.000 2.030 149 Q HA -0.225 4.112 4.340 -0.005 0.000 0.204 149 Q C 2.525 178.518 176.000 -0.011 0.000 0.986 149 Q CA 2.420 58.217 55.803 -0.011 0.000 0.843 149 Q CB -0.778 27.957 28.738 -0.004 0.000 0.904 149 Q HN 0.585 nan 8.270 nan 0.000 0.420 150 S N -0.627 115.064 115.700 -0.015 0.000 2.400 150 S HA -0.180 4.287 4.470 -0.005 0.000 0.232 150 S C 1.842 176.431 174.600 -0.019 0.000 1.025 150 S CA 1.688 59.880 58.200 -0.014 0.000 0.993 150 S CB -0.669 62.521 63.200 -0.016 0.000 0.808 150 S HN 0.652 nan 8.310 nan 0.000 0.478 151 S N -0.161 115.522 115.700 -0.028 0.000 2.555 151 S HA 0.276 4.743 4.470 -0.005 0.000 0.230 151 S C 1.353 175.936 174.600 -0.028 0.000 0.978 151 S CA 1.006 59.185 58.200 -0.035 0.000 0.934 151 S CB -0.530 62.637 63.200 -0.054 0.000 0.766 151 S HN 1.474 nan 8.310 nan 0.000 0.533 152 G N -0.375 108.414 108.800 -0.018 0.000 2.145 152 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.176 152 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.176 152 G C -0.293 174.608 174.900 0.002 0.000 1.013 152 G CA -0.218 44.878 45.100 -0.007 0.000 0.689 152 G HN 0.694 nan 8.290 nan 0.000 0.506 153 V N 1.935 121.849 119.914 -0.001 0.000 2.495 153 V HA 0.650 4.768 4.120 -0.005 0.000 0.298 153 V C 0.730 176.838 176.094 0.023 0.000 1.031 153 V CA -0.994 61.315 62.300 0.015 0.000 0.871 153 V CB 1.815 33.632 31.823 -0.011 0.000 0.988 153 V HN 0.427 nan 8.190 nan 0.000 0.432 154 M N 5.999 125.623 119.600 0.039 0.000 2.266 154 M HA 0.272 4.749 4.480 -0.005 0.000 0.340 154 M C -0.928 175.399 176.300 0.046 0.000 1.486 154 M CA 0.243 55.568 55.300 0.042 0.000 1.209 154 M CB 0.523 33.152 32.600 0.047 0.000 1.714 154 M HN 0.436 nan 8.290 nan 0.000 0.459 155 V N 5.817 125.752 119.914 0.035 0.000 2.383 155 V HA 0.571 4.689 4.120 -0.005 0.000 0.275 155 V C 0.347 176.464 176.094 0.038 0.000 1.036 155 V CA -0.750 61.571 62.300 0.034 0.000 0.889 155 V CB 0.737 32.570 31.823 0.017 0.000 0.985 155 V HN 0.893 nan 8.190 nan 0.000 0.459 156 A N 5.472 128.319 122.820 0.046 0.000 2.303 156 A HA 0.878 5.196 4.320 -0.005 0.000 0.320 156 A C -0.486 177.124 177.584 0.043 0.000 1.192 156 A CA -0.534 51.530 52.037 0.045 0.000 0.821 156 A CB 1.563 20.594 19.000 0.053 0.000 1.188 156 A HN 1.333 nan 8.150 nan 0.000 0.492 157 V N -0.042 119.893 119.914 0.034 0.000 2.876 157 V HA 0.910 5.028 4.120 -0.005 0.000 0.312 157 V C 0.229 176.342 176.094 0.032 0.000 1.085 157 V CA -0.528 61.794 62.300 0.036 0.000 0.945 157 V CB 1.213 33.053 31.823 0.028 0.000 1.017 157 V HN 1.729 nan 8.190 nan 0.000 0.428 158 A N 3.013 125.860 122.820 0.045 0.000 2.477 158 A HA 0.693 5.010 4.320 -0.005 0.000 0.246 158 A C 1.488 179.081 177.584 0.016 0.000 1.078 158 A CA 0.252 52.313 52.037 0.041 0.000 0.770 158 A CB 0.673 19.712 19.000 0.066 0.000 1.011 158 A HN 2.156 nan 8.150 nan 0.000 0.494 159 A N 2.293 125.107 122.820 -0.010 0.000 2.015 159 A HA 0.442 4.759 4.320 -0.005 0.000 0.219 159 A C 1.502 179.048 177.584 -0.063 0.000 1.163 159 A CA 1.607 53.623 52.037 -0.035 0.000 0.646 159 A CB -0.884 18.068 19.000 -0.079 0.000 0.806 159 A HN 2.851 nan 8.150 nan 0.000 0.448 160 G N -1.585 107.184 108.800 -0.052 0.000 2.587 160 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.686 160 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.686 160 G C -0.729 174.133 174.900 -0.062 0.000 1.236 160 G CA -0.229 44.788 45.100 -0.139 0.000 0.820 160 G HN 0.256 nan 8.290 nan 0.000 0.645 161 N N 0.949 119.611 118.700 -0.063 0.000 2.458 161 N HA 0.160 4.897 4.740 -0.005 0.000 0.274 161 N C 0.771 176.315 175.510 0.057 0.000 1.242 161 N CA -0.350 52.758 53.050 0.097 0.000 0.904 161 N CB 0.294 38.771 38.487 -0.015 0.000 1.206 161 N HN 0.534 nan 8.380 nan 0.000 0.510 162 N N 0.849 119.516 118.700 -0.055 0.000 2.236 162 N HA -0.021 4.716 4.740 -0.005 0.000 0.196 162 N C -0.025 175.524 175.510 0.064 0.000 1.114 162 N CA -0.077 52.955 53.050 -0.031 0.000 0.859 162 N CB 0.225 38.618 38.487 -0.157 0.000 0.982 162 N HN 0.102 nan 8.380 nan 0.000 0.493 163 N N 1.096 119.864 118.700 0.113 0.000 2.699 163 N HA -0.228 4.509 4.740 -0.005 0.000 0.256 163 N C -1.023 174.620 175.510 0.222 0.000 0.993 163 N CA 0.712 53.885 53.050 0.206 0.000 0.759 163 N CB -0.939 37.670 38.487 0.204 0.000 0.906 163 N HN 0.468 nan 8.380 nan 0.000 0.541 164 A N -0.380 122.397 122.820 -0.073 0.000 2.583 164 A HA 0.493 4.810 4.320 -0.005 0.000 0.289 164 A C -1.007 176.113 177.584 -0.772 0.000 1.151 164 A CA -0.548 51.344 52.037 -0.243 0.000 0.695 164 A CB 0.992 20.032 19.000 0.067 0.000 1.290 164 A HN 0.258 nan 8.150 nan 0.000 0.419 165 D N 0.919 120.994 120.400 -0.543 0.000 2.371 165 D HA 0.344 4.981 4.640 -0.005 0.000 0.256 165 D C 1.259 177.527 176.300 -0.053 0.000 1.193 165 D CA 0.728 54.489 54.000 -0.398 0.000 0.881 165 D CB 1.485 42.226 40.800 -0.099 0.000 1.143 165 D HN 0.583 nan 8.370 nan 0.000 0.473 166 A N 5.163 127.958 122.820 -0.042 0.000 2.216 166 A HA -0.175 4.142 4.320 -0.005 0.000 0.214 166 A C 2.063 179.760 177.584 0.189 0.000 1.160 166 A CA 0.841 52.962 52.037 0.141 0.000 0.725 166 A CB -0.366 18.657 19.000 0.039 0.000 0.784 166 A HN 0.772 nan 8.150 nan 0.000 0.472 167 R N -0.370 120.187 120.500 0.095 0.000 2.200 167 R HA -0.102 4.235 4.340 -0.005 0.000 0.234 167 R C 0.301 176.631 176.300 0.051 0.000 1.127 167 R CA 1.650 57.789 56.100 0.066 0.000 0.989 167 R CB -0.488 29.820 30.300 0.013 0.000 0.869 167 R HN 0.330 nan 8.270 nan 0.000 0.459 168 N N -0.372 118.319 118.700 -0.015 0.000 2.268 168 N HA 0.088 4.826 4.740 -0.005 0.000 0.204 168 N C -1.095 174.118 175.510 -0.495 0.000 1.124 168 N CA 0.258 53.156 53.050 -0.253 0.000 0.838 168 N CB 0.349 38.597 38.487 -0.398 0.000 0.994 168 N HN 0.215 nan 8.380 nan 0.000 0.489 169 Y N -0.805 119.578 120.300 0.138 0.000 2.545 169 Y HA 0.467 5.014 4.550 -0.005 0.000 0.348 169 Y C 0.130 176.079 175.900 0.082 0.000 1.002 169 Y CA -0.839 57.329 58.100 0.113 0.000 1.039 169 Y CB 1.825 40.325 38.460 0.067 0.000 1.271 169 Y HN -0.317 nan 8.280 nan 0.000 0.467 170 S N 2.539 118.348 115.700 0.182 0.000 2.536 170 S HA 0.348 4.815 4.470 -0.005 0.000 0.287 170 S C -2.391 172.220 174.600 0.020 0.000 1.101 170 S CA -1.311 56.885 58.200 -0.006 0.000 0.950 170 S CB 2.079 65.124 63.200 -0.257 0.000 1.056 170 S HN 0.476 nan 8.310 nan 0.000 0.481 171 P HA 0.148 nan 4.420 nan 0.000 0.253 171 P C 0.981 178.285 177.300 0.006 0.000 1.260 171 P CA 0.118 63.185 63.100 -0.055 0.000 0.800 171 P CB -0.135 31.530 31.700 -0.058 0.000 1.162 172 A N 1.790 124.643 122.820 0.055 0.000 1.958 172 A HA -0.224 4.093 4.320 -0.005 0.000 0.221 172 A C 2.296 179.922 177.584 0.070 0.000 1.178 172 A CA 2.549 54.625 52.037 0.065 0.000 0.642 172 A CB -1.488 17.570 19.000 0.098 0.000 0.816 172 A HN 0.427 nan 8.150 nan 0.000 0.453 173 S N -0.629 115.130 115.700 0.099 0.000 2.603 173 S HA 0.095 4.563 4.470 -0.005 0.000 0.220 173 S C 0.557 175.213 174.600 0.094 0.000 0.967 173 S CA 0.488 58.761 58.200 0.122 0.000 0.920 173 S CB -0.187 63.148 63.200 0.225 0.000 0.773 173 S HN 0.492 nan 8.310 nan 0.000 0.529 174 E N 3.209 123.435 120.200 0.044 0.000 2.265 174 E HA 0.233 4.580 4.350 -0.005 0.000 0.272 174 E C -1.892 174.726 176.600 0.030 0.000 1.067 174 E CA -2.375 54.040 56.400 0.024 0.000 0.900 174 E CB 0.848 30.539 29.700 -0.015 0.000 1.017 174 E HN 0.113 nan 8.360 nan 0.000 0.431 175 P HA -0.125 nan 4.420 nan 0.000 0.218 175 P C 0.836 178.150 177.300 0.025 0.000 1.149 175 P CA 1.309 64.428 63.100 0.032 0.000 0.817 175 P CB 0.159 31.879 31.700 0.033 0.000 0.785 176 S N -1.552 114.159 115.700 0.019 0.000 2.561 176 S HA 0.051 4.518 4.470 -0.005 0.000 0.225 176 S C 0.940 175.550 174.600 0.016 0.000 0.977 176 S CA 0.070 58.280 58.200 0.016 0.000 0.926 176 S CB -1.424 61.782 63.200 0.010 0.000 0.769 176 S HN 0.058 nan 8.310 nan 0.000 0.533 177 V N -1.773 118.150 119.914 0.015 0.000 3.336 177 V HA 0.582 4.699 4.120 -0.005 0.000 0.314 177 V C 0.331 176.438 176.094 0.022 0.000 1.088 177 V CA -1.405 60.905 62.300 0.017 0.000 1.033 177 V CB 0.775 32.604 31.823 0.010 0.000 1.181 177 V HN 0.278 nan 8.190 nan 0.000 0.449 178 c N 1.667 120.283 118.600 0.026 0.000 2.223 178 c HA 0.653 5.220 4.570 -0.005 0.000 0.324 178 c C 0.603 174.701 174.090 0.014 0.000 1.196 178 c CA 0.036 56.381 56.329 0.027 0.000 1.628 178 c CB -0.925 41.609 42.510 0.041 0.000 2.229 178 c HN 0.999 nan 8.230 nan 0.000 0.486 179 T N 5.217 119.770 114.554 -0.002 0.000 2.744 179 T HA 0.416 4.763 4.350 -0.005 0.000 0.291 179 T C -0.221 174.435 174.700 -0.072 0.000 0.957 179 T CA -0.197 61.890 62.100 -0.022 0.000 1.002 179 T CB 0.899 69.758 68.868 -0.016 0.000 0.919 179 T HN 0.478 nan 8.240 nan 0.000 0.468 180 V N 3.447 123.316 119.914 -0.075 0.000 2.384 180 V HA 0.664 4.781 4.120 -0.005 0.000 0.287 180 V C 0.856 176.835 176.094 -0.192 0.000 1.020 180 V CA -0.809 61.420 62.300 -0.119 0.000 0.850 180 V CB 1.484 33.294 31.823 -0.022 0.000 0.987 180 V HN 0.997 nan 8.190 nan 0.000 0.436 181 G N 2.986 111.496 108.800 -0.483 0.000 2.522 181 G HA2 0.714 4.672 3.960 -0.005 0.000 0.304 181 G HA3 0.714 4.672 3.960 -0.005 0.000 0.304 181 G C -0.437 174.419 174.900 -0.074 0.000 1.210 181 G CA -0.186 44.606 45.100 -0.513 0.000 0.960 181 G HN 1.073 nan 8.290 nan 0.000 0.497 182 A N -0.224 122.737 122.820 0.234 0.000 2.350 182 A HA 0.801 5.118 4.320 -0.005 0.000 0.324 182 A C 0.236 178.025 177.584 0.342 0.000 1.118 182 A CA -0.112 52.107 52.037 0.304 0.000 0.783 182 A CB 1.399 20.580 19.000 0.301 0.000 1.236 182 A HN 1.604 nan 8.150 nan 0.000 0.457 183 S N 0.862 116.731 115.700 0.282 0.000 2.677 183 S HA 0.795 5.263 4.470 -0.005 0.000 0.304 183 S C -0.752 173.998 174.600 0.250 0.000 1.108 183 S CA -0.443 57.864 58.200 0.177 0.000 0.944 183 S CB 1.587 64.874 63.200 0.145 0.000 1.127 183 S HN 0.854 nan 8.310 nan 0.000 0.511 184 D N -0.970 119.485 120.400 0.091 0.000 2.494 184 D HA 0.319 4.956 4.640 -0.005 0.000 0.259 184 D C 1.106 177.050 176.300 -0.592 0.000 1.109 184 D CA -1.090 52.865 54.000 -0.076 0.000 1.040 184 D CB 0.579 41.333 40.800 -0.078 0.000 1.175 184 D HN 0.683 nan 8.370 nan 0.000 0.584 185 R N -1.023 118.659 120.500 -1.364 0.000 2.285 185 R HA -0.061 4.276 4.340 -0.005 0.000 0.213 185 R C 0.255 175.933 176.300 -1.035 0.000 1.068 185 R CA 0.899 55.899 56.100 -1.835 0.000 1.004 185 R CB -0.592 28.421 30.300 -2.145 0.000 0.873 185 R HN 0.399 nan 8.270 nan 0.000 0.467 186 Y N 1.168 121.234 120.300 -0.390 0.000 2.571 186 Y HA 0.219 4.766 4.550 -0.004 0.000 0.275 186 Y C -0.258 175.548 175.900 -0.157 0.000 1.179 186 Y CA -0.739 57.230 58.100 -0.220 0.000 1.242 186 Y CB 0.344 38.694 38.460 -0.182 0.000 1.126 186 Y HN 0.072 nan 8.280 nan 0.000 0.524 187 D N 0.332 120.687 120.400 -0.076 0.000 2.945 187 D HA -0.211 4.427 4.640 -0.005 0.000 0.225 187 D C -0.169 176.092 176.300 -0.065 0.000 1.158 187 D CA 0.579 54.550 54.000 -0.048 0.000 0.805 187 D CB -0.927 39.852 40.800 -0.036 0.000 1.098 187 D HN 0.412 nan 8.370 nan 0.000 0.426 188 R N 0.327 120.793 120.500 -0.057 0.000 2.457 188 R HA 0.412 4.749 4.340 -0.005 0.000 0.284 188 R C 0.847 177.076 176.300 -0.119 0.000 1.024 188 R CA -0.817 55.232 56.100 -0.085 0.000 1.025 188 R CB 1.356 31.621 30.300 -0.058 0.000 1.063 188 R HN 0.049 nan 8.270 nan 0.000 0.493 189 R N 1.492 121.888 120.500 -0.174 0.000 2.537 189 R HA -0.027 4.310 4.340 -0.005 0.000 0.281 189 R C -0.560 175.657 176.300 -0.138 0.000 0.988 189 R CA 0.324 56.323 56.100 -0.169 0.000 1.077 189 R CB 0.449 30.656 30.300 -0.155 0.000 0.932 189 R HN 0.577 nan 8.270 nan 0.000 0.409 190 S N 2.306 117.899 115.700 -0.179 0.000 2.563 190 S HA -0.080 4.388 4.470 -0.005 0.000 0.284 190 S C 1.527 175.814 174.600 -0.521 0.000 1.331 190 S CA 0.043 57.971 58.200 -0.453 0.000 1.047 190 S CB 1.324 63.997 63.200 -0.879 0.000 0.859 190 S HN 0.837 nan 8.310 nan 0.000 0.514 191 S N 2.159 117.605 115.700 -0.423 0.000 2.400 191 S HA -0.194 4.273 4.470 -0.005 0.000 0.232 191 S C 1.328 175.872 174.600 -0.094 0.000 1.025 191 S CA 1.531 59.633 58.200 -0.162 0.000 0.993 191 S CB -0.711 62.487 63.200 -0.003 0.000 0.808 191 S HN 0.828 nan 8.310 nan 0.000 0.478 192 F N 1.340 121.345 119.950 0.092 0.000 2.749 192 F HA 0.522 5.046 4.527 -0.005 0.000 0.300 192 F C 0.929 176.784 175.800 0.093 0.000 1.103 192 F CA -0.670 57.378 58.000 0.080 0.000 1.342 192 F CB -0.860 38.174 39.000 0.057 0.000 1.098 192 F HN 0.114 nan 8.300 nan 0.000 0.586 193 S N 2.022 117.650 115.700 -0.121 0.000 2.533 193 S HA 0.109 4.577 4.470 -0.005 0.000 0.282 193 S C 0.386 175.097 174.600 0.185 0.000 1.304 193 S CA -0.620 57.646 58.200 0.111 0.000 1.063 193 S CB -0.226 63.033 63.200 0.099 0.000 0.881 193 S HN 0.295 nan 8.310 nan 0.000 0.493 194 N N 2.604 121.364 118.700 0.100 0.000 2.340 194 N HA 0.297 5.034 4.740 -0.005 0.000 0.236 194 N C -0.316 175.251 175.510 0.095 0.000 1.296 194 N CA 0.378 53.412 53.050 -0.026 0.000 0.896 194 N CB 0.064 38.463 38.487 -0.147 0.000 1.127 194 N HN 0.747 nan 8.380 nan 0.000 0.442 195 Y N -3.314 117.045 120.300 0.099 0.000 2.896 195 Y HA 0.808 5.355 4.550 -0.005 0.000 0.317 195 Y C 0.255 176.217 175.900 0.102 0.000 1.444 195 Y CA -0.987 57.190 58.100 0.129 0.000 1.084 195 Y CB 0.600 39.161 38.460 0.169 0.000 1.382 195 Y HN 0.757 nan 8.280 nan 0.000 0.471 196 G N -0.294 108.730 108.800 0.373 0.000 2.392 196 G HA2 0.214 4.171 3.960 -0.005 0.000 0.677 196 G HA3 0.214 4.171 3.960 -0.005 0.000 0.677 196 G C 0.280 175.270 174.900 0.150 0.000 1.334 196 G CA -0.116 45.125 45.100 0.235 0.000 0.961 196 G HN 1.577 nan 8.290 nan 0.000 0.616 197 S N -1.257 114.510 115.700 0.112 0.000 2.419 197 S HA -0.104 4.363 4.470 -0.005 0.000 0.235 197 S C 2.310 176.944 174.600 0.057 0.000 1.019 197 S CA 2.281 60.525 58.200 0.074 0.000 0.982 197 S CB -0.021 63.215 63.200 0.059 0.000 0.789 197 S HN 1.819 nan 8.310 nan 0.000 0.490 198 V N 0.699 120.645 119.914 0.053 0.000 2.970 198 V HA 0.208 4.326 4.120 -0.005 0.000 0.260 198 V C 0.641 176.748 176.094 0.021 0.000 1.100 198 V CA 0.433 62.756 62.300 0.039 0.000 1.122 198 V CB -0.700 31.151 31.823 0.046 0.000 0.721 198 V HN 0.406 nan 8.190 nan 0.000 0.483 199 L N 1.104 122.333 121.223 0.011 0.000 2.490 199 L HA 0.091 4.428 4.340 -0.005 0.000 0.274 199 L C 1.364 178.224 176.870 -0.018 0.000 1.201 199 L CA 1.022 55.834 54.840 -0.047 0.000 0.869 199 L CB 0.222 42.208 42.059 -0.121 0.000 1.123 199 L HN 0.248 nan 8.230 nan 0.000 0.484 200 D N 2.029 122.408 120.400 -0.035 0.000 2.338 200 D HA 0.213 4.851 4.640 -0.005 0.000 0.208 200 D C 0.065 176.381 176.300 0.026 0.000 0.997 200 D CA 0.711 54.716 54.000 0.009 0.000 0.880 200 D CB 1.069 41.880 40.800 0.018 0.000 0.980 200 D HN 0.275 nan 8.370 nan 0.000 0.509 201 I N -0.785 119.766 120.570 -0.031 0.000 2.897 201 I HA 0.260 4.427 4.170 -0.005 0.000 0.299 201 I C -1.977 174.077 176.117 -0.105 0.000 1.527 201 I CA -0.675 60.649 61.300 0.039 0.000 0.979 201 I CB 1.847 39.886 38.000 0.065 0.000 1.360 201 I HN -0.337 nan 8.210 nan 0.000 0.495 202 F N 3.365 123.349 119.950 0.057 0.000 2.492 202 F HA 0.865 5.389 4.527 -0.004 0.000 0.327 202 F C 0.777 176.602 175.800 0.042 0.000 1.079 202 F CA -0.152 57.880 58.000 0.053 0.000 0.967 202 F CB 2.230 41.257 39.000 0.046 0.000 1.169 202 F HN 0.500 nan 8.300 nan 0.000 0.472 203 G N 1.374 110.287 108.800 0.188 0.000 2.680 203 G HA2 0.618 4.576 3.960 -0.005 0.000 0.290 203 G HA3 0.618 4.576 3.960 -0.005 0.000 0.290 203 G C -3.264 171.627 174.900 -0.015 0.000 1.355 203 G CA -2.087 43.044 45.100 0.051 0.000 0.903 203 G HN 0.214 nan 8.290 nan 0.000 0.474 204 P HA 0.217 nan 4.420 nan 0.000 0.263 204 P C 0.600 177.813 177.300 -0.145 0.000 1.195 204 P CA 0.520 63.395 63.100 -0.375 0.000 0.762 204 P CB 1.291 32.236 31.700 -1.257 0.000 0.799 205 G N 1.761 110.683 108.800 0.203 0.000 3.314 205 G HA2 0.043 4.000 3.960 -0.005 0.000 0.230 205 G HA3 0.043 4.000 3.960 -0.005 0.000 0.230 205 G C -0.121 175.052 174.900 0.455 0.000 1.058 205 G CA 0.129 45.417 45.100 0.314 0.000 0.926 205 G HN 0.411 nan 8.290 nan 0.000 0.564 206 T N 2.289 117.152 114.554 0.516 0.000 2.767 206 T HA 0.443 4.790 4.350 -0.005 0.000 0.284 206 T C -0.779 174.224 174.700 0.504 0.000 0.973 206 T CA -0.129 62.257 62.100 0.477 0.000 0.996 206 T CB 1.372 70.438 68.868 0.329 0.000 0.927 206 T HN 0.181 nan 8.240 nan 0.000 0.456 207 D N 2.111 122.722 120.400 0.351 0.000 2.828 207 D HA -0.127 4.510 4.640 -0.005 0.000 0.241 207 D C -0.559 175.972 176.300 0.385 0.000 1.142 207 D CA 0.458 54.644 54.000 0.310 0.000 0.755 207 D CB -0.772 40.185 40.800 0.262 0.000 1.014 207 D HN 0.327 nan 8.370 nan 0.000 0.420 208 I N 1.285 122.009 120.570 0.258 0.000 2.312 208 I HA 0.228 4.395 4.170 -0.005 0.000 0.290 208 I C 0.718 176.940 176.117 0.175 0.000 1.008 208 I CA -0.912 60.492 61.300 0.172 0.000 1.226 208 I CB 1.063 39.184 38.000 0.202 0.000 1.371 208 I HN 0.080 nan 8.210 nan 0.000 0.468 209 L N 6.589 127.847 121.223 0.059 0.000 2.331 209 L HA 0.504 4.841 4.340 -0.005 0.000 0.278 209 L C 0.226 176.899 176.870 -0.328 0.000 1.106 209 L CA 1.037 55.844 54.840 -0.054 0.000 0.824 209 L CB 0.956 43.006 42.059 -0.015 0.000 1.142 209 L HN 0.741 nan 8.230 nan 0.000 0.443 210 S N 1.587 116.916 115.700 -0.618 0.000 2.727 210 S HA 0.608 5.076 4.470 -0.005 0.000 0.278 210 S C -0.793 173.322 174.600 -0.807 0.000 1.186 210 S CA -0.095 57.521 58.200 -0.974 0.000 0.836 210 S CB 0.814 63.281 63.200 -1.221 0.000 1.186 210 S HN 0.899 nan 8.310 nan 0.000 0.499 211 T N 0.599 114.777 114.554 -0.625 0.000 2.903 211 T HA 0.370 4.717 4.350 -0.005 0.000 0.314 211 T C -0.376 174.378 174.700 0.089 0.000 1.078 211 T CA -0.208 61.658 62.100 -0.390 0.000 1.114 211 T CB 0.322 68.786 68.868 -0.673 0.000 0.987 211 T HN 0.548 nan 8.240 nan 0.000 0.548 212 W N 2.296 123.582 121.300 -0.023 0.000 3.047 212 W HA 0.497 5.154 4.660 -0.004 0.000 0.341 212 W C -0.422 176.194 176.519 0.162 0.000 1.225 212 W CA -1.662 55.734 57.345 0.086 0.000 1.150 212 W CB 1.602 31.103 29.460 0.068 0.000 1.470 212 W HN 0.925 nan 8.180 nan 0.000 0.578 213 I N 0.745 121.187 120.570 -0.215 0.000 3.060 213 I HA 0.477 4.645 4.170 -0.005 0.000 0.285 213 I C 1.138 177.320 176.117 0.109 0.000 1.190 213 I CA 1.011 62.268 61.300 -0.071 0.000 1.363 213 I CB 0.103 37.963 38.000 -0.233 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.346 111.181 108.800 0.059 0.000 2.198 214 G HA2 -0.040 3.918 3.960 -0.005 0.000 0.260 214 G HA3 -0.040 3.918 3.960 -0.005 0.000 0.260 214 G C 0.942 175.839 174.900 -0.005 0.000 1.025 214 G CA 0.341 45.468 45.100 0.045 0.000 0.769 214 G HN 2.263 nan 8.290 nan 0.000 0.507 215 G N -1.590 107.154 108.800 -0.094 0.000 2.249 215 G HA2 0.108 4.065 3.960 -0.005 0.000 0.273 215 G HA3 0.108 4.065 3.960 -0.005 0.000 0.273 215 G C 0.763 175.539 174.900 -0.207 0.000 1.036 215 G CA 1.553 46.371 45.100 -0.470 0.000 0.824 215 G HN 2.415 nan 8.290 nan 0.000 0.504 216 S N -1.361 114.432 115.700 0.155 0.000 2.776 216 S HA 0.940 5.407 4.470 -0.005 0.000 0.306 216 S C 0.017 174.789 174.600 0.288 0.000 1.114 216 S CA 0.450 58.777 58.200 0.211 0.000 0.973 216 S CB 2.469 65.787 63.200 0.198 0.000 1.250 216 S HN 1.687 nan 8.310 nan 0.000 0.549 217 T N -1.822 112.808 114.554 0.126 0.000 2.883 217 T HA 0.846 5.193 4.350 -0.005 0.000 0.301 217 T C -0.896 173.766 174.700 -0.065 0.000 1.158 217 T CA -1.062 61.024 62.100 -0.024 0.000 1.007 217 T CB 1.711 70.459 68.868 -0.200 0.000 1.186 217 T HN 1.234 nan 8.240 nan 0.000 0.499 218 R N -0.321 120.118 120.500 -0.102 0.000 2.728 218 R HA 0.696 5.033 4.340 -0.005 0.000 0.274 218 R C -1.736 174.530 176.300 -0.056 0.000 1.030 218 R CA -0.992 55.007 56.100 -0.169 0.000 0.876 218 R CB 0.992 31.030 30.300 -0.437 0.000 1.259 218 R HN 0.533 nan 8.270 nan 0.000 0.468 219 S N 1.265 116.915 115.700 -0.083 0.000 2.437 219 S HA 0.642 5.109 4.470 -0.005 0.000 0.305 219 S C -0.001 174.538 174.600 -0.103 0.000 1.109 219 S CA -0.715 57.487 58.200 0.003 0.000 1.099 219 S CB 0.519 63.737 63.200 0.030 0.000 1.004 219 S HN 0.487 nan 8.310 nan 0.000 0.475 220 I N -0.719 119.777 120.570 -0.124 0.000 3.264 220 I HA 0.808 4.975 4.170 -0.005 0.000 0.315 220 I C -0.737 175.346 176.117 -0.056 0.000 1.154 220 I CA -0.894 60.293 61.300 -0.189 0.000 0.962 220 I CB 2.212 39.991 38.000 -0.369 0.000 1.265 220 I HN 0.372 nan 8.210 nan 0.000 0.463 221 S N 0.168 115.830 115.700 -0.063 0.000 2.542 221 S HA 0.986 5.453 4.470 -0.005 0.000 0.293 221 S C -0.325 174.164 174.600 -0.185 0.000 1.089 221 S CA -0.357 57.850 58.200 0.011 0.000 0.961 221 S CB 1.765 65.022 63.200 0.095 0.000 1.062 221 S HN 1.320 nan 8.310 nan 0.000 0.483 222 G N 0.300 109.069 108.800 -0.052 0.000 2.340 222 G HA2 0.311 4.268 3.960 -0.005 0.000 0.300 222 G HA3 0.311 4.268 3.960 -0.005 0.000 0.300 222 G C 0.363 175.416 174.900 0.255 0.000 1.488 222 G CA -0.017 44.976 45.100 -0.178 0.000 0.878 222 G HN 0.730 nan 8.290 nan 0.000 0.618 223 T N -1.763 112.974 114.554 0.306 0.000 2.977 223 T HA -0.068 4.280 4.350 -0.005 0.000 0.271 223 T C 2.278 177.069 174.700 0.151 0.000 1.105 223 T CA 2.355 64.595 62.100 0.233 0.000 1.116 223 T CB -0.163 68.806 68.868 0.168 0.000 0.878 223 T HN 0.479 nan 8.240 nan 0.000 0.509 224 S N 1.101 116.881 115.700 0.134 0.000 2.419 224 S HA 0.045 4.512 4.470 -0.005 0.000 0.233 224 S C 1.733 176.386 174.600 0.090 0.000 1.016 224 S CA 1.215 59.492 58.200 0.129 0.000 0.974 224 S CB -0.367 62.971 63.200 0.230 0.000 0.786 224 S HN 0.393 nan 8.310 nan 0.000 0.492 225 M N 0.661 120.337 119.600 0.127 0.000 2.394 225 M HA 0.301 4.779 4.480 -0.005 0.000 0.266 225 M C 2.155 178.603 176.300 0.247 0.000 1.098 225 M CA 0.625 56.027 55.300 0.170 0.000 1.149 225 M CB -0.729 31.994 32.600 0.205 0.000 1.369 225 M HN 0.266 nan 8.290 nan 0.000 0.450 226 A N -0.549 122.401 122.820 0.217 0.000 1.898 226 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 226 A C 2.254 179.943 177.584 0.175 0.000 1.181 226 A CA 2.124 54.278 52.037 0.194 0.000 0.620 226 A CB -1.210 17.875 19.000 0.142 0.000 0.819 226 A HN 0.436 nan 8.150 nan 0.000 0.442 227 T N 0.894 115.522 114.554 0.124 0.000 2.652 227 T HA -0.100 4.247 4.350 -0.005 0.000 0.267 227 T C -0.258 174.486 174.700 0.073 0.000 1.039 227 T CA 1.823 63.974 62.100 0.085 0.000 1.153 227 T CB -1.142 67.769 68.868 0.073 0.000 0.863 227 T HN 0.506 nan 8.240 nan 0.000 0.428 228 P HA -0.061 nan 4.420 nan 0.000 0.223 228 P C 0.747 178.008 177.300 -0.066 0.000 1.151 228 P CA 1.270 64.356 63.100 -0.023 0.000 0.787 228 P CB -0.140 31.516 31.700 -0.074 0.000 0.788 229 H N -0.291 118.749 119.070 -0.050 0.000 2.321 229 H HA -0.084 4.469 4.556 -0.005 0.000 0.300 229 H C 2.053 177.361 175.328 -0.033 0.000 1.087 229 H CA 1.569 57.569 56.048 -0.079 0.000 1.319 229 H CB -0.884 28.819 29.762 -0.100 0.000 1.379 229 H HN -0.124 nan 8.280 nan 0.000 0.501 230 V N 0.487 120.481 119.914 0.133 0.000 2.358 230 V HA -0.240 3.877 4.120 -0.005 0.000 0.246 230 V C 2.542 178.684 176.094 0.079 0.000 1.047 230 V CA 1.530 63.891 62.300 0.101 0.000 1.035 230 V CB -0.950 30.927 31.823 0.090 0.000 0.658 230 V HN 0.580 nan 8.190 nan 0.000 0.452 231 A N 0.664 123.518 122.820 0.057 0.000 1.877 231 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 231 A C 2.428 180.034 177.584 0.036 0.000 1.186 231 A CA 2.040 54.104 52.037 0.046 0.000 0.620 231 A CB -1.274 17.748 19.000 0.036 0.000 0.822 231 A HN 0.521 nan 8.150 nan 0.000 0.443 232 G N -0.374 108.429 108.800 0.005 0.000 2.422 232 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.218 232 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.218 232 G C 1.484 176.416 174.900 0.054 0.000 1.146 232 G CA 1.163 46.259 45.100 -0.006 0.000 0.769 232 G HN 0.489 nan 8.290 nan 0.000 0.547 233 L N 1.438 122.701 121.223 0.067 0.000 2.042 233 L HA 0.105 4.442 4.340 -0.005 0.000 0.210 233 L C 3.050 180.034 176.870 0.190 0.000 1.076 233 L CA 2.203 57.122 54.840 0.131 0.000 0.749 233 L CB -0.756 41.377 42.059 0.123 0.000 0.893 233 L HN 0.231 nan 8.230 nan 0.000 0.432 234 A N -0.405 122.493 122.820 0.131 0.000 1.883 234 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 234 A C 2.474 180.106 177.584 0.080 0.000 1.186 234 A CA 2.096 54.195 52.037 0.103 0.000 0.624 234 A CB -1.302 17.746 19.000 0.080 0.000 0.822 234 A HN 0.599 nan 8.150 nan 0.000 0.444 235 A N -1.411 121.456 122.820 0.078 0.000 1.908 235 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 235 A C 2.169 179.793 177.584 0.067 0.000 1.181 235 A CA 1.776 53.844 52.037 0.051 0.000 0.627 235 A CB -0.916 18.102 19.000 0.031 0.000 0.818 235 A HN 0.838 nan 8.150 nan 0.000 0.445 236 Y N 0.463 120.755 120.300 -0.013 0.000 2.165 236 Y HA -0.170 4.379 4.550 -0.002 0.000 0.286 236 Y C 1.889 177.783 175.900 -0.009 0.000 1.155 236 Y CA 2.012 60.108 58.100 -0.007 0.000 1.164 236 Y CB -0.273 38.195 38.460 0.013 0.000 0.978 236 Y HN 0.208 nan 8.280 nan 0.000 0.513 237 L N -0.619 120.618 121.223 0.024 0.000 2.156 237 L HA -0.203 4.135 4.340 -0.005 0.000 0.208 237 L C 2.434 179.187 176.870 -0.194 0.000 1.095 237 L CA 1.319 56.084 54.840 -0.124 0.000 0.770 237 L CB -0.432 41.613 42.059 -0.024 0.000 0.914 237 L HN 0.324 nan 8.230 nan 0.000 0.439 238 M N -1.005 118.523 119.600 -0.120 0.000 2.132 238 M HA -0.166 4.311 4.480 -0.005 0.000 0.263 238 M C 2.286 178.516 176.300 -0.116 0.000 1.065 238 M CA 1.789 57.024 55.300 -0.109 0.000 1.122 238 M CB -0.561 32.006 32.600 -0.055 0.000 1.365 238 M HN 0.108 nan 8.290 nan 0.000 0.411 239 T N 0.970 115.449 114.554 -0.124 0.000 2.759 239 T HA -0.097 4.251 4.350 -0.005 0.000 0.269 239 T C 1.645 176.249 174.700 -0.161 0.000 1.042 239 T CA 1.102 63.126 62.100 -0.126 0.000 1.140 239 T CB -0.304 68.494 68.868 -0.117 0.000 0.864 239 T HN 0.324 nan 8.240 nan 0.000 0.455 240 L N 0.316 121.394 121.223 -0.241 0.000 2.551 240 L HA 0.136 4.474 4.340 -0.005 0.000 0.228 240 L C 1.959 178.740 176.870 -0.148 0.000 1.153 240 L CA 0.505 55.215 54.840 -0.217 0.000 0.851 240 L CB -0.574 41.304 42.059 -0.301 0.000 0.959 240 L HN 0.508 nan 8.230 nan 0.000 0.451 241 G N 0.085 108.800 108.800 -0.142 0.000 2.153 241 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.252 241 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.252 241 G C 0.971 175.787 174.900 -0.140 0.000 0.994 241 G CA 0.624 45.654 45.100 -0.116 0.000 0.698 241 G HN 0.390 nan 8.290 nan 0.000 0.521 242 K N -0.904 119.369 120.400 -0.211 0.000 2.305 242 K HA 0.213 4.530 4.320 -0.005 0.000 0.199 242 K C 1.216 177.524 176.600 -0.485 0.000 1.047 242 K CA 1.230 57.339 56.287 -0.298 0.000 0.976 242 K CB 0.271 32.577 32.500 -0.324 0.000 0.765 242 K HN 0.375 nan 8.250 nan 0.000 0.474 243 T N -0.719 113.590 114.554 -0.408 0.000 2.711 243 T HA 0.229 4.576 4.350 -0.005 0.000 0.302 243 T C -1.422 173.179 174.700 -0.164 0.000 1.373 243 T CA -0.712 61.185 62.100 -0.339 0.000 1.000 243 T CB 1.696 70.245 68.868 -0.531 0.000 1.483 243 T HN 0.181 nan 8.240 nan 0.000 0.499 244 T N -0.943 113.556 114.554 -0.091 0.000 2.888 244 T HA 0.755 5.102 4.350 -0.005 0.000 0.288 244 T C 1.524 176.213 174.700 -0.018 0.000 1.063 244 T CA -0.001 62.071 62.100 -0.045 0.000 1.010 244 T CB 1.086 69.939 68.868 -0.025 0.000 1.214 244 T HN 0.799 nan 8.240 nan 0.000 0.533 245 A N 0.606 123.424 122.820 -0.003 0.000 1.908 245 A HA 0.199 4.516 4.320 -0.005 0.000 0.218 245 A C 2.523 180.118 177.584 0.018 0.000 1.181 245 A CA 2.070 54.114 52.037 0.013 0.000 0.627 245 A CB -1.529 17.481 19.000 0.016 0.000 0.818 245 A HN 1.338 nan 8.150 nan 0.000 0.445 246 A N -0.261 122.567 122.820 0.014 0.000 2.014 246 A HA 0.033 4.350 4.320 -0.005 0.000 0.218 246 A C 2.218 179.821 177.584 0.031 0.000 1.163 246 A CA 2.017 54.065 52.037 0.019 0.000 0.652 246 A CB -0.481 18.527 19.000 0.014 0.000 0.808 246 A HN 0.993 nan 8.150 nan 0.000 0.449 247 S N -1.786 113.935 115.700 0.035 0.000 2.559 247 S HA 0.507 4.974 4.470 -0.005 0.000 0.226 247 S C 1.697 176.354 174.600 0.095 0.000 1.000 247 S CA 0.593 58.829 58.200 0.061 0.000 0.948 247 S CB 0.163 63.398 63.200 0.057 0.000 0.870 247 S HN 0.660 nan 8.310 nan 0.000 0.497 248 A N 1.127 123.990 122.820 0.072 0.000 1.933 248 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 248 A C 2.369 180.046 177.584 0.155 0.000 1.175 248 A CA 1.367 53.465 52.037 0.102 0.000 0.628 248 A CB -1.457 17.577 19.000 0.057 0.000 0.814 248 A HN 0.681 nan 8.150 nan 0.000 0.444 249 c N -0.603 118.064 118.600 0.111 0.000 2.432 249 c HA -0.081 4.486 4.570 -0.005 0.000 0.277 249 c C 2.819 176.977 174.090 0.114 0.000 1.249 249 c CA 1.509 57.900 56.329 0.103 0.000 1.725 249 c CB -1.225 41.327 42.510 0.071 0.000 2.028 249 c HN 0.704 nan 8.230 nan 0.000 0.477 250 R N -1.348 119.219 120.500 0.111 0.000 2.091 250 R HA -0.199 4.138 4.340 -0.005 0.000 0.238 250 R C 2.297 178.674 176.300 0.127 0.000 1.136 250 R CA 2.328 58.489 56.100 0.102 0.000 0.959 250 R CB -0.871 29.483 30.300 0.090 0.000 0.856 250 R HN 0.752 nan 8.270 nan 0.000 0.437 251 Y N 0.728 121.058 120.300 0.049 0.000 2.181 251 Y HA -0.158 4.391 4.550 -0.002 0.000 0.288 251 Y C 1.886 177.829 175.900 0.070 0.000 1.146 251 Y CA 1.855 59.988 58.100 0.055 0.000 1.164 251 Y CB -0.081 38.409 38.460 0.049 0.000 0.982 251 Y HN 0.040 nan 8.280 nan 0.000 0.515 252 I N 0.050 120.763 120.570 0.239 0.000 2.226 252 I HA -0.344 3.823 4.170 -0.005 0.000 0.245 252 I C 2.665 178.827 176.117 0.075 0.000 1.100 252 I CA 1.253 62.652 61.300 0.164 0.000 1.374 252 I CB -0.695 37.418 38.000 0.189 0.000 1.057 252 I HN 0.354 nan 8.210 nan 0.000 0.413 253 A N 0.392 123.254 122.820 0.070 0.000 1.902 253 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 253 A C 1.937 179.529 177.584 0.014 0.000 1.181 253 A CA 2.034 54.103 52.037 0.054 0.000 0.623 253 A CB -0.596 18.438 19.000 0.056 0.000 0.818 253 A HN 0.332 nan 8.150 nan 0.000 0.443 254 D N -0.405 119.974 120.400 -0.036 0.000 2.149 254 D HA -0.108 4.529 4.640 -0.005 0.000 0.198 254 D C 1.943 178.183 176.300 -0.100 0.000 0.990 254 D CA 2.046 55.998 54.000 -0.080 0.000 0.839 254 D CB -0.359 40.351 40.800 -0.149 0.000 0.948 254 D HN 0.626 nan 8.370 nan 0.000 0.460 255 T N -2.539 111.926 114.554 -0.147 0.000 3.092 255 T HA 0.547 4.895 4.350 -0.005 0.000 0.258 255 T C 0.747 175.517 174.700 0.118 0.000 1.031 255 T CA -0.174 61.871 62.100 -0.091 0.000 0.925 255 T CB 0.236 68.933 68.868 -0.284 0.000 1.036 255 T HN 0.086 nan 8.240 nan 0.000 0.544 256 A N 1.825 124.711 122.820 0.109 0.000 2.429 256 A HA 0.389 4.706 4.320 -0.005 0.000 0.242 256 A C 0.220 177.884 177.584 0.134 0.000 1.088 256 A CA -0.499 51.639 52.037 0.169 0.000 0.784 256 A CB -0.324 18.749 19.000 0.121 0.000 1.038 256 A HN 0.610 nan 8.150 nan 0.000 0.501 257 N N 0.414 119.158 118.700 0.073 0.000 2.475 257 N HA 0.279 5.016 4.740 -0.005 0.000 0.267 257 N C -0.711 174.794 175.510 -0.009 0.000 1.169 257 N CA 0.343 53.359 53.050 -0.057 0.000 0.947 257 N CB 0.516 38.915 38.487 -0.148 0.000 1.061 257 N HN 0.503 nan 8.380 nan 0.000 0.466 258 K N 1.182 121.571 120.400 -0.019 0.000 2.274 258 K HA 0.402 4.719 4.320 -0.005 0.000 0.262 258 K C 0.579 177.165 176.600 -0.023 0.000 0.961 258 K CA -0.729 55.554 56.287 -0.007 0.000 0.833 258 K CB 1.833 34.333 32.500 0.001 0.000 1.102 258 K HN 0.703 nan 8.250 nan 0.000 0.436 259 G N 2.396 111.180 108.800 -0.027 0.000 2.148 259 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.254 259 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.254 259 G C 0.111 174.982 174.900 -0.047 0.000 0.981 259 G CA 0.222 45.300 45.100 -0.036 0.000 0.670 259 G HN 0.740 nan 8.290 nan 0.000 0.528 260 D N -0.222 120.145 120.400 -0.055 0.000 2.360 260 D HA 0.187 4.824 4.640 -0.005 0.000 0.210 260 D C 1.475 177.731 176.300 -0.074 0.000 1.047 260 D CA 0.166 54.131 54.000 -0.058 0.000 0.854 260 D CB 0.450 41.217 40.800 -0.055 0.000 0.936 260 D HN 0.467 nan 8.370 nan 0.000 0.514 261 L N 1.123 122.280 121.223 -0.110 0.000 2.357 261 L HA 0.249 4.587 4.340 -0.005 0.000 0.273 261 L C 0.847 177.631 176.870 -0.144 0.000 1.080 261 L CA -0.507 54.237 54.840 -0.160 0.000 0.803 261 L CB 1.466 43.344 42.059 -0.301 0.000 1.174 261 L HN -0.129 nan 8.230 nan 0.000 0.443 262 S N 0.669 116.290 115.700 -0.132 0.000 2.690 262 S HA 0.337 4.804 4.470 -0.005 0.000 0.291 262 S C 0.327 174.850 174.600 -0.129 0.000 1.138 262 S CA -0.637 57.499 58.200 -0.108 0.000 1.013 262 S CB 1.419 64.573 63.200 -0.077 0.000 1.053 262 S HN 0.731 nan 8.310 nan 0.000 0.539 263 N N -0.340 118.299 118.700 -0.101 0.000 2.735 263 N HA -0.126 4.611 4.740 -0.005 0.000 0.248 263 N C -0.931 174.503 175.510 -0.126 0.000 1.083 263 N CA 0.440 53.429 53.050 -0.101 0.000 0.703 263 N CB -1.441 36.991 38.487 -0.091 0.000 1.005 263 N HN 0.649 nan 8.380 nan 0.000 0.550 264 I N 1.141 121.632 120.570 -0.132 0.000 2.337 264 I HA 0.271 4.438 4.170 -0.005 0.000 0.291 264 I C -1.478 174.597 176.117 -0.070 0.000 1.046 264 I CA -1.758 59.469 61.300 -0.122 0.000 1.324 264 I CB 0.298 38.208 38.000 -0.152 0.000 1.409 264 I HN 0.034 nan 8.210 nan 0.000 0.494 265 P HA 0.046 nan 4.420 nan 0.000 0.268 265 P C -0.172 177.154 177.300 0.043 0.000 1.205 265 P CA -0.295 62.752 63.100 -0.088 0.000 0.771 265 P CB 0.304 31.814 31.700 -0.318 0.000 0.858 266 F N 2.417 122.338 119.950 -0.048 0.000 2.604 266 F HA 0.188 4.713 4.527 -0.004 0.000 0.393 266 F C 1.618 177.432 175.800 0.024 0.000 1.043 266 F CA 2.258 60.252 58.000 -0.010 0.000 1.227 266 F CB -0.250 38.743 39.000 -0.012 0.000 1.016 266 F HN 0.671 nan 8.300 nan 0.000 0.556 267 G N 2.835 111.418 108.800 -0.363 0.000 2.194 267 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.236 267 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.236 267 G C 0.256 175.139 174.900 -0.030 0.000 0.987 267 G CA 0.042 45.037 45.100 -0.174 0.000 0.635 267 G HN 0.831 nan 8.290 nan 0.000 0.520 268 T N 1.663 116.229 114.554 0.019 0.000 2.829 268 T HA 0.574 4.921 4.350 -0.005 0.000 0.282 268 T C 0.797 175.555 174.700 0.098 0.000 0.990 268 T CA 0.143 62.317 62.100 0.122 0.000 1.028 268 T CB 2.104 71.115 68.868 0.237 0.000 0.951 268 T HN 1.356 nan 8.240 nan 0.000 0.460 269 V N 2.067 122.069 119.914 0.146 0.000 2.763 269 V HA 0.286 4.403 4.120 -0.005 0.000 0.306 269 V C 0.592 176.789 176.094 0.172 0.000 1.059 269 V CA -0.623 61.755 62.300 0.130 0.000 1.138 269 V CB 0.316 32.220 31.823 0.134 0.000 0.940 269 V HN 0.806 nan 8.190 nan 0.000 0.489 270 N N 4.681 123.419 118.700 0.064 0.000 3.091 270 N HA 0.443 5.181 4.740 -0.005 0.000 0.255 270 N C -1.159 174.373 175.510 0.037 0.000 1.204 270 N CA -0.242 52.807 53.050 -0.001 0.000 0.990 270 N CB -0.078 38.377 38.487 -0.052 0.000 1.260 270 N HN 0.834 nan 8.380 nan 0.000 0.502 271 L N 2.139 123.441 121.223 0.131 0.000 2.438 271 L HA 0.493 4.830 4.340 -0.005 0.000 0.270 271 L C -1.083 175.908 176.870 0.203 0.000 0.972 271 L CA -0.987 53.937 54.840 0.142 0.000 0.831 271 L CB 2.316 44.462 42.059 0.145 0.000 1.273 271 L HN 0.112 nan 8.230 nan 0.000 0.405 272 L N 3.219 124.525 121.223 0.139 0.000 2.333 272 L HA 0.778 5.116 4.340 -0.005 0.000 0.280 272 L C 0.258 177.228 176.870 0.167 0.000 1.004 272 L CA -0.155 54.779 54.840 0.156 0.000 0.820 272 L CB 1.685 43.796 42.059 0.088 0.000 1.247 272 L HN 0.690 nan 8.230 nan 0.000 0.416 273 A N 4.302 127.226 122.820 0.174 0.000 2.565 273 A HA 0.308 4.625 4.320 -0.005 0.000 0.237 273 A C -1.197 176.541 177.584 0.257 0.000 1.053 273 A CA 0.532 52.680 52.037 0.185 0.000 0.755 273 A CB -0.351 18.734 19.000 0.141 0.000 0.980 273 A HN 0.805 nan 8.150 nan 0.000 0.506 274 Y N 2.703 123.067 120.300 0.106 0.000 2.442 274 Y HA 0.359 4.907 4.550 -0.003 0.000 0.330 274 Y C 0.316 176.313 175.900 0.162 0.000 1.100 274 Y CA -1.484 56.688 58.100 0.120 0.000 1.034 274 Y CB 1.247 39.767 38.460 0.100 0.000 1.285 274 Y HN 0.710 nan 8.280 nan 0.000 0.440 275 N N 2.766 121.349 118.700 -0.194 0.000 2.467 275 N HA -0.055 4.682 4.740 -0.005 0.000 0.184 275 N C 0.128 175.478 175.510 -0.267 0.000 1.106 275 N CA 1.026 54.011 53.050 -0.109 0.000 0.892 275 N CB -0.216 38.262 38.487 -0.015 0.000 0.969 275 N HN 0.707 nan 8.380 nan 0.000 0.454 276 N N -0.779 117.268 118.700 -1.088 0.000 2.710 276 N HA -0.281 4.456 4.740 -0.005 0.000 0.249 276 N C -1.372 174.069 175.510 -0.115 0.000 1.059 276 N CA 0.317 52.940 53.050 -0.712 0.000 0.720 276 N CB -2.066 36.249 38.487 -0.287 0.000 0.983 276 N HN 0.609 nan 8.380 nan 0.000 0.544 277 Y N 0.654 120.877 120.300 -0.128 0.000 2.359 277 Y HA 0.280 4.827 4.550 -0.005 0.000 0.334 277 Y C 1.245 177.157 175.900 0.020 0.000 1.058 277 Y CA -0.026 58.091 58.100 0.029 0.000 1.244 277 Y CB 0.805 39.325 38.460 0.099 0.000 1.187 277 Y HN 0.116 nan 8.280 nan 0.000 0.510 278 Q N 4.983 124.422 119.800 -0.602 0.000 2.363 278 Q HA 0.527 4.864 4.340 -0.005 0.000 0.192 278 Q C 0.571 176.034 176.000 -0.895 0.000 0.994 278 Q CA 1.030 56.498 55.803 -0.559 0.000 0.848 278 Q CB -0.623 27.951 28.738 -0.274 0.000 0.987 278 Q HN 0.910 nan 8.270 nan 0.000 0.559 279 A N 0.000 122.354 122.820 -0.777 0.000 2.254 279 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 279 A CA 0.000 51.755 52.037 -0.470 0.000 0.836 279 A CB 0.000 18.733 19.000 -0.444 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486