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 3lfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.191 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 2 E N 0.402 120.563 120.200 -0.064 0.000 2.152 2 E HA 0.055 4.406 4.350 0.002 0.000 0.192 2 E C 0.972 177.500 176.600 -0.120 0.000 0.983 2 E CA 1.172 57.529 56.400 -0.073 0.000 0.818 2 E CB 0.062 29.717 29.700 -0.074 0.000 0.758 2 E HN 0.459 nan 8.360 nan 0.000 0.467 3 N N -0.123 118.446 118.700 -0.220 0.000 2.461 3 N HA 0.007 4.748 4.740 0.002 0.000 0.188 3 N C -0.655 174.461 175.510 -0.657 0.000 1.134 3 N CA 0.457 53.238 53.050 -0.448 0.000 0.878 3 N CB 0.289 38.425 38.487 -0.586 0.000 0.972 3 N HN 0.100 nan 8.380 nan 0.000 0.456 4 F N 0.839 120.734 119.950 -0.092 0.000 2.493 4 F HA 0.252 4.780 4.527 0.001 0.000 0.329 4 F C 0.098 175.849 175.800 -0.082 0.000 1.126 4 F CA -1.313 56.639 58.000 -0.080 0.000 0.937 4 F CB 1.455 40.407 39.000 -0.080 0.000 1.146 4 F HN -0.145 nan 8.300 nan 0.000 0.442 5 Q N 2.561 122.416 119.800 0.090 0.000 2.331 5 Q HA 0.412 4.752 4.340 0.002 0.000 0.257 5 Q C -1.157 174.855 176.000 0.020 0.000 0.957 5 Q CA -0.809 55.009 55.803 0.025 0.000 0.923 5 Q CB 1.263 29.998 28.738 -0.005 0.000 1.212 5 Q HN 0.466 nan 8.270 nan 0.000 0.443 6 K N 2.412 122.792 120.400 -0.033 0.000 2.379 6 K HA 0.038 4.359 4.320 0.002 0.000 0.284 6 K C 0.555 177.131 176.600 -0.039 0.000 1.044 6 K CA 0.005 56.248 56.287 -0.075 0.000 0.974 6 K CB 1.482 33.847 32.500 -0.225 0.000 0.962 6 K HN 0.660 nan 8.250 nan 0.000 0.474 7 V N 2.595 122.498 119.914 -0.018 0.000 2.374 7 V HA -0.020 4.101 4.120 0.002 0.000 0.241 7 V C 0.252 176.357 176.094 0.018 0.000 1.034 7 V CA 1.369 63.663 62.300 -0.011 0.000 1.037 7 V CB -0.139 31.662 31.823 -0.036 0.000 0.682 7 V HN 0.982 nan 8.190 nan 0.000 0.463 8 E N -0.035 120.199 120.200 0.057 0.000 2.416 8 E HA 0.295 4.646 4.350 0.002 0.000 0.280 8 E C -1.277 175.456 176.600 0.220 0.000 1.055 8 E CA -0.945 55.522 56.400 0.111 0.000 0.825 8 E CB 1.159 30.910 29.700 0.085 0.000 1.312 8 E HN 0.236 nan 8.360 nan 0.000 0.452 9 K N 2.128 122.677 120.400 0.248 0.000 2.339 9 K HA 0.227 4.548 4.320 0.002 0.000 0.286 9 K C 0.718 177.394 176.600 0.126 0.000 1.050 9 K CA -0.214 56.219 56.287 0.243 0.000 0.956 9 K CB 0.427 33.036 32.500 0.181 0.000 0.990 9 K HN 0.678 nan 8.250 nan 0.000 0.475 10 I N 0.392 121.019 120.570 0.094 0.000 3.854 10 I HA 0.389 4.560 4.170 0.002 0.000 0.312 10 I C 0.657 176.799 176.117 0.041 0.000 1.273 10 I CA -0.304 61.050 61.300 0.092 0.000 1.298 10 I CB 0.651 38.747 38.000 0.160 0.000 1.071 10 I HN 0.676 nan 8.210 nan 0.000 0.428 11 G N 1.015 109.815 108.800 -0.001 0.000 2.321 11 G HA2 0.374 4.335 3.960 0.002 0.000 0.296 11 G HA3 0.374 4.335 3.960 0.002 0.000 0.296 11 G C -1.948 172.940 174.900 -0.019 0.000 1.287 11 G CA -0.704 44.390 45.100 -0.009 0.000 0.846 11 G HN 0.196 nan 8.290 nan 0.000 0.508 12 E N -0.218 119.991 120.200 0.016 0.000 2.220 12 E HA 0.521 4.872 4.350 0.002 0.000 0.256 12 E C 0.417 177.076 176.600 0.099 0.000 0.881 12 E CA -0.690 55.776 56.400 0.110 0.000 0.766 12 E CB 2.083 31.830 29.700 0.079 0.000 1.187 12 E HN 0.733 nan 8.360 nan 0.000 0.419 13 G N 1.128 109.985 108.800 0.094 0.000 2.508 13 G HA2 0.052 4.013 3.960 0.002 0.000 0.278 13 G HA3 0.052 4.013 3.960 0.002 0.000 0.278 13 G C 0.769 175.673 174.900 0.007 0.000 1.389 13 G CA -0.203 44.903 45.100 0.011 0.000 1.050 13 G HN 0.398 nan 8.290 nan 0.000 0.522 14 T N -0.690 113.745 114.554 -0.198 0.000 2.857 14 T HA -0.053 4.298 4.350 0.002 0.000 0.266 14 T C 1.869 176.287 174.700 -0.469 0.000 1.048 14 T CA 1.612 63.454 62.100 -0.430 0.000 1.139 14 T CB -0.252 68.136 68.868 -0.800 0.000 0.874 14 T HN 0.450 nan 8.240 nan 0.000 0.455 15 Y N 0.772 121.029 120.300 -0.072 0.000 2.479 15 Y HA 0.520 5.071 4.550 0.002 0.000 0.283 15 Y C 1.516 177.071 175.900 -0.576 0.000 1.109 15 Y CA -0.316 57.627 58.100 -0.261 0.000 1.239 15 Y CB 0.195 38.458 38.460 -0.328 0.000 1.108 15 Y HN 0.278 nan 8.280 nan 0.000 0.548 16 G N -0.953 107.461 108.800 -0.644 0.000 2.550 16 G HA2 0.456 4.417 3.960 0.002 0.000 0.293 16 G HA3 0.456 4.417 3.960 0.002 0.000 0.293 16 G C -1.692 172.732 174.900 -0.793 0.000 1.402 16 G CA -0.872 43.536 45.100 -1.154 0.000 0.784 16 G HN -0.182 nan 8.290 nan 0.000 0.482 17 V N -0.262 119.280 119.914 -0.621 0.000 2.740 17 V HA 0.391 4.512 4.120 0.002 0.000 0.303 17 V C 0.324 176.174 176.094 -0.407 0.000 1.054 17 V CA -0.317 61.767 62.300 -0.361 0.000 1.106 17 V CB 1.195 32.758 31.823 -0.434 0.000 0.957 17 V HN 0.534 nan 8.190 nan 0.000 0.486 18 V N 4.803 124.514 119.914 -0.339 0.000 2.409 18 V HA 0.484 4.605 4.120 0.002 0.000 0.291 18 V C -0.843 175.123 176.094 -0.213 0.000 1.020 18 V CA -0.639 61.548 62.300 -0.188 0.000 0.848 18 V CB 1.082 32.887 31.823 -0.030 0.000 0.990 18 V HN 0.723 nan 8.190 nan 0.000 0.430 19 Y N 2.110 122.451 120.300 0.068 0.000 2.487 19 Y HA 0.540 5.091 4.550 0.001 0.000 0.337 19 Y C 0.294 176.232 175.900 0.063 0.000 1.076 19 Y CA -1.087 57.048 58.100 0.058 0.000 1.115 19 Y CB 1.580 40.062 38.460 0.036 0.000 1.235 19 Y HN 0.458 nan 8.280 nan 0.000 0.468 20 K N 1.702 122.230 120.400 0.214 0.000 2.227 20 K HA 0.780 5.101 4.320 0.002 0.000 0.280 20 K C -1.120 175.486 176.600 0.010 0.000 1.041 20 K CA -0.218 56.093 56.287 0.040 0.000 0.905 20 K CB 0.406 32.854 32.500 -0.087 0.000 1.068 20 K HN 0.842 nan 8.250 nan 0.000 0.470 21 A N 4.108 126.915 122.820 -0.022 0.000 2.556 21 A HA 0.556 4.877 4.320 0.002 0.000 0.294 21 A C -1.419 176.196 177.584 0.051 0.000 1.091 21 A CA -0.899 51.149 52.037 0.019 0.000 0.704 21 A CB 1.516 20.534 19.000 0.029 0.000 1.300 21 A HN 0.805 nan 8.150 nan 0.000 0.406 22 R N 1.565 122.124 120.500 0.098 0.000 2.494 22 R HA 0.275 4.616 4.340 0.002 0.000 0.305 22 R C -0.885 175.500 176.300 0.142 0.000 0.959 22 R CA -0.643 55.510 56.100 0.088 0.000 0.864 22 R CB 0.950 31.259 30.300 0.015 0.000 1.159 22 R HN 0.862 nan 8.270 nan 0.000 0.446 23 N N 3.314 122.080 118.700 0.109 0.000 2.497 23 N HA -0.012 4.729 4.740 0.002 0.000 0.268 23 N C 0.087 175.511 175.510 -0.143 0.000 1.171 23 N CA 0.436 53.411 53.050 -0.125 0.000 0.948 23 N CB 1.219 39.649 38.487 -0.096 0.000 1.069 23 N HN 0.625 nan 8.380 nan 0.000 0.460 24 K N 2.616 122.882 120.400 -0.223 0.000 2.103 24 K HA -0.075 4.246 4.320 0.002 0.000 0.204 24 K C 1.747 178.274 176.600 -0.122 0.000 1.052 24 K CA 1.228 57.428 56.287 -0.145 0.000 0.945 24 K CB -0.046 32.366 32.500 -0.146 0.000 0.722 24 K HN 0.602 nan 8.250 nan 0.000 0.443 25 L N -1.038 120.096 121.223 -0.149 0.000 2.209 25 L HA 0.058 4.399 4.340 0.002 0.000 0.207 25 L C 2.215 179.039 176.870 -0.077 0.000 1.094 25 L CA 1.445 56.221 54.840 -0.106 0.000 0.790 25 L CB -0.836 41.156 42.059 -0.111 0.000 0.932 25 L HN 0.022 nan 8.230 nan 0.000 0.447 26 T N -4.543 109.965 114.554 -0.077 0.000 3.015 26 T HA 0.393 4.744 4.350 0.002 0.000 0.250 26 T C 1.625 176.309 174.700 -0.026 0.000 1.057 26 T CA 0.448 62.523 62.100 -0.042 0.000 1.066 26 T CB 0.249 69.100 68.868 -0.028 0.000 0.959 26 T HN 0.639 nan 8.240 nan 0.000 0.488 27 G N 1.385 110.166 108.800 -0.031 0.000 2.184 27 G HA2 -0.288 3.673 3.960 0.002 0.000 0.264 27 G HA3 -0.288 3.673 3.960 0.002 0.000 0.264 27 G C -0.135 174.768 174.900 0.005 0.000 0.975 27 G CA 0.325 45.416 45.100 -0.015 0.000 0.642 27 G HN 0.805 nan 8.290 nan 0.000 0.536 28 E N 0.243 120.455 120.200 0.019 0.000 2.415 28 E HA 0.347 4.698 4.350 0.002 0.000 0.263 28 E C 0.256 176.891 176.600 0.058 0.000 0.995 28 E CA -0.292 56.136 56.400 0.046 0.000 0.915 28 E CB 0.614 30.353 29.700 0.065 0.000 0.951 28 E HN 0.109 nan 8.360 nan 0.000 0.449 29 V N 6.215 126.150 119.914 0.036 0.000 2.406 29 V HA 0.229 4.349 4.120 0.002 0.000 0.272 29 V C 0.220 176.333 176.094 0.032 0.000 1.043 29 V CA -0.208 62.079 62.300 -0.021 0.000 0.915 29 V CB 0.922 32.675 31.823 -0.116 0.000 0.988 29 V HN 0.523 nan 8.190 nan 0.000 0.466 30 V N 2.806 122.745 119.914 0.042 0.000 3.158 30 V HA 1.029 5.150 4.120 0.002 0.000 0.311 30 V C -0.171 176.017 176.094 0.157 0.000 1.181 30 V CA -1.045 61.335 62.300 0.133 0.000 1.054 30 V CB 2.081 33.980 31.823 0.127 0.000 1.085 30 V HN 0.922 nan 8.190 nan 0.000 0.446 31 A N 2.270 125.247 122.820 0.262 0.000 2.271 31 A HA 0.785 5.106 4.320 0.002 0.000 0.317 31 A C -0.746 176.956 177.584 0.197 0.000 1.245 31 A CA -0.573 51.641 52.037 0.295 0.000 0.857 31 A CB 0.977 20.185 19.000 0.347 0.000 1.175 31 A HN 1.132 nan 8.150 nan 0.000 0.512 32 L N 3.150 124.456 121.223 0.137 0.000 2.316 32 L HA 0.455 4.796 4.340 0.002 0.000 0.280 32 L C -0.379 176.583 176.870 0.154 0.000 1.006 32 L CA -0.222 54.650 54.840 0.053 0.000 0.836 32 L CB 1.136 43.145 42.059 -0.084 0.000 1.221 32 L HN 0.830 nan 8.230 nan 0.000 0.418 33 K N 5.387 125.860 120.400 0.122 0.000 2.211 33 K HA 0.334 4.655 4.320 0.002 0.000 0.275 33 K C -0.674 175.914 176.600 -0.021 0.000 1.024 33 K CA -0.552 55.781 56.287 0.076 0.000 0.887 33 K CB 1.024 33.652 32.500 0.213 0.000 1.084 33 K HN 0.521 nan 8.250 nan 0.000 0.463 34 K N 5.427 125.754 120.400 -0.122 0.000 2.293 34 K HA 0.337 4.658 4.320 0.002 0.000 0.267 34 K C -0.593 175.808 176.600 -0.331 0.000 1.010 34 K CA -0.515 55.590 56.287 -0.303 0.000 0.875 34 K CB 1.054 33.457 32.500 -0.162 0.000 1.106 34 K HN 0.520 nan 8.250 nan 0.000 0.450 35 I N 5.136 125.505 120.570 -0.336 0.000 2.339 35 I HA 0.284 4.455 4.170 0.002 0.000 0.290 35 I C 0.309 176.275 176.117 -0.252 0.000 0.994 35 I CA -0.391 60.731 61.300 -0.296 0.000 1.191 35 I CB 0.945 38.784 38.000 -0.270 0.000 1.343 35 I HN 0.722 nan 8.210 nan 0.000 0.458 47 T N 3.198 117.731 114.554 -0.035 0.000 2.821 47 T HA 0.256 4.607 4.350 0.002 0.000 0.267 47 T C 2.056 176.704 174.700 -0.087 0.000 1.046 47 T CA 1.541 63.613 62.100 -0.046 0.000 1.139 47 T CB -0.717 68.133 68.868 -0.030 0.000 0.871 47 T HN 0.759 nan 8.240 nan 0.000 0.454 48 A N 1.828 124.583 122.820 -0.109 0.000 1.898 48 A HA 0.019 4.340 4.320 0.002 0.000 0.216 48 A C 2.273 179.723 177.584 -0.223 0.000 1.181 48 A CA 0.924 52.834 52.037 -0.212 0.000 0.620 48 A CB -0.605 18.300 19.000 -0.158 0.000 0.819 48 A HN 0.386 nan 8.150 nan 0.000 0.442 49 I N -0.535 119.937 120.570 -0.162 0.000 2.226 49 I HA -0.195 3.976 4.170 0.002 0.000 0.245 49 I C 2.539 178.593 176.117 -0.105 0.000 1.100 49 I CA 1.581 62.791 61.300 -0.150 0.000 1.374 49 I CB -1.302 36.601 38.000 -0.161 0.000 1.057 49 I HN 0.293 nan 8.210 nan 0.000 0.413 50 R N 0.926 121.375 120.500 -0.085 0.000 2.082 50 R HA -0.159 4.181 4.340 0.002 0.000 0.234 50 R C 2.325 178.582 176.300 -0.071 0.000 1.136 50 R CA 1.401 57.464 56.100 -0.061 0.000 0.935 50 R CB -0.181 30.091 30.300 -0.047 0.000 0.842 50 R HN 0.297 nan 8.270 nan 0.000 0.430 51 E N 0.105 120.245 120.200 -0.099 0.000 2.085 51 E HA -0.212 4.139 4.350 0.002 0.000 0.194 51 E C 2.080 178.614 176.600 -0.111 0.000 0.994 51 E CA 1.409 57.745 56.400 -0.107 0.000 0.801 51 E CB -0.149 29.462 29.700 -0.147 0.000 0.743 51 E HN 0.420 nan 8.360 nan 0.000 0.453 52 I N 0.769 121.249 120.570 -0.150 0.000 2.353 52 I HA -0.192 3.979 4.170 0.002 0.000 0.248 52 I C 2.360 178.439 176.117 -0.064 0.000 1.119 52 I CA 0.586 61.812 61.300 -0.123 0.000 1.417 52 I CB -0.092 37.805 38.000 -0.173 0.000 1.078 52 I HN -0.069 nan 8.210 nan 0.000 0.421 53 S N 0.938 116.603 115.700 -0.059 0.000 2.400 53 S HA -0.117 4.354 4.470 0.002 0.000 0.232 53 S C 1.979 176.565 174.600 -0.023 0.000 1.025 53 S CA 1.190 59.370 58.200 -0.033 0.000 0.993 53 S CB -0.341 62.842 63.200 -0.028 0.000 0.808 53 S HN 0.352 nan 8.310 nan 0.000 0.478 54 L N 1.039 122.246 121.223 -0.027 0.000 2.131 54 L HA -0.079 4.262 4.340 0.002 0.000 0.210 54 L C 1.976 178.841 176.870 -0.009 0.000 1.092 54 L CA 0.917 55.745 54.840 -0.019 0.000 0.759 54 L CB -0.696 41.350 42.059 -0.021 0.000 0.903 54 L HN 0.303 nan 8.230 nan 0.000 0.435 55 L N -0.341 120.882 121.223 0.000 0.000 2.353 55 L HA -0.189 4.152 4.340 0.002 0.000 0.220 55 L C 2.372 179.265 176.870 0.037 0.000 1.133 55 L CA 0.993 55.851 54.840 0.030 0.000 0.798 55 L CB -0.567 41.525 42.059 0.055 0.000 0.922 55 L HN 0.237 nan 8.230 nan 0.000 0.445 56 K N 0.139 120.550 120.400 0.018 0.000 2.283 56 K HA -0.158 4.162 4.320 0.002 0.000 0.202 56 K C 1.719 178.328 176.600 0.015 0.000 1.048 56 K CA 1.031 57.329 56.287 0.018 0.000 0.948 56 K CB 0.080 32.583 32.500 0.005 0.000 0.742 56 K HN 0.253 nan 8.250 nan 0.000 0.458 57 E N 0.422 120.626 120.200 0.006 0.000 2.340 57 E HA -0.011 4.340 4.350 0.002 0.000 0.194 57 E C 0.080 176.686 176.600 0.009 0.000 0.996 57 E CA 0.297 56.695 56.400 -0.003 0.000 0.869 57 E CB 0.257 29.944 29.700 -0.022 0.000 0.835 57 E HN 0.124 nan 8.360 nan 0.000 0.493 58 L N 1.177 122.419 121.223 0.030 0.000 2.387 58 L HA 0.434 4.775 4.340 0.002 0.000 0.267 58 L C -0.931 176.038 176.870 0.165 0.000 1.197 58 L CA 0.193 55.112 54.840 0.132 0.000 1.070 58 L CB -1.014 41.091 42.059 0.077 0.000 1.349 58 L HN -0.098 nan 8.230 nan 0.000 0.422 59 N N 2.350 121.089 118.700 0.066 0.000 2.421 59 N HA 0.576 5.317 4.740 0.002 0.000 0.285 59 N C -0.890 174.371 175.510 -0.416 0.000 1.027 59 N CA -0.425 52.563 53.050 -0.104 0.000 0.918 59 N CB 1.215 39.659 38.487 -0.072 0.000 1.152 59 N HN 0.627 nan 8.380 nan 0.000 0.485 60 H N 1.085 119.841 119.070 -0.523 0.000 3.085 60 H HA 0.258 4.815 4.556 0.001 0.000 0.356 60 H C -2.283 172.846 175.328 -0.332 0.000 1.178 60 H CA -1.575 54.083 56.048 -0.650 0.000 1.214 60 H CB 1.847 31.010 29.762 -0.998 0.000 1.881 60 H HN 0.319 nan 8.280 nan 0.000 0.538 61 P HA -0.055 nan 4.420 nan 0.000 0.221 61 P C -0.153 177.076 177.300 -0.119 0.000 1.145 61 P CA 1.267 64.178 63.100 -0.316 0.000 0.795 61 P CB 0.213 31.700 31.700 -0.355 0.000 0.775 62 N N -1.248 117.503 118.700 0.085 0.000 2.235 62 N HA 0.099 4.840 4.740 0.002 0.000 0.209 62 N C -0.367 175.164 175.510 0.034 0.000 1.122 62 N CA -0.004 53.095 53.050 0.081 0.000 0.845 62 N CB 0.251 38.789 38.487 0.085 0.000 1.004 62 N HN 0.037 nan 8.380 nan 0.000 0.499 63 I N 1.316 121.897 120.570 0.018 0.000 2.436 63 I HA 0.236 4.407 4.170 0.002 0.000 0.289 63 I C 0.123 176.240 176.117 0.000 0.000 1.010 63 I CA -1.061 60.235 61.300 -0.006 0.000 1.098 63 I CB 1.553 39.519 38.000 -0.056 0.000 1.266 63 I HN -0.251 nan 8.210 nan 0.000 0.434 64 V N 6.351 126.270 119.914 0.010 0.000 2.493 64 V HA -0.038 4.083 4.120 0.002 0.000 0.292 64 V C 0.963 177.107 176.094 0.083 0.000 1.016 64 V CA -0.130 62.174 62.300 0.006 0.000 1.097 64 V CB 0.050 31.829 31.823 -0.073 0.000 0.947 64 V HN 0.664 nan 8.190 nan 0.000 0.479 65 K N 4.229 124.686 120.400 0.096 0.000 2.412 65 K HA 0.196 4.517 4.320 0.002 0.000 0.281 65 K C -0.458 176.286 176.600 0.239 0.000 1.027 65 K CA -0.636 55.725 56.287 0.124 0.000 0.989 65 K CB 0.520 33.063 32.500 0.072 0.000 0.935 65 K HN 0.518 nan 8.250 nan 0.000 0.475 66 L N 6.659 128.008 121.223 0.210 0.000 2.282 66 L HA 0.124 4.465 4.340 0.002 0.000 0.287 66 L C 0.178 177.073 176.870 0.043 0.000 1.075 66 L CA -0.003 54.930 54.840 0.156 0.000 0.839 66 L CB 0.622 42.764 42.059 0.138 0.000 1.219 66 L HN 0.770 nan 8.230 nan 0.000 0.434 67 L N 3.205 124.438 121.223 0.016 0.000 2.044 67 L HA 0.206 4.547 4.340 0.002 0.000 0.205 67 L C 0.734 177.605 176.870 0.001 0.000 1.075 67 L CA 1.140 55.993 54.840 0.022 0.000 0.747 67 L CB -0.519 41.570 42.059 0.051 0.000 0.903 67 L HN 0.673 nan 8.230 nan 0.000 0.435 68 D N -2.367 118.007 120.400 -0.043 0.000 2.623 68 D HA 0.383 5.024 4.640 0.002 0.000 0.241 68 D C -1.550 174.711 176.300 -0.067 0.000 1.241 68 D CA -0.256 53.730 54.000 -0.024 0.000 0.788 68 D CB 3.090 43.912 40.800 0.037 0.000 1.413 68 D HN -0.377 nan 8.370 nan 0.000 0.429 69 V N 2.589 122.490 119.914 -0.023 0.000 2.407 69 V HA 0.480 4.601 4.120 0.002 0.000 0.291 69 V C -0.170 175.958 176.094 0.057 0.000 1.018 69 V CA -0.533 61.762 62.300 -0.009 0.000 0.842 69 V CB 1.440 33.251 31.823 -0.020 0.000 0.996 69 V HN 0.342 nan 8.190 nan 0.000 0.426 70 I N 4.500 125.139 120.570 0.114 0.000 2.382 70 I HA 0.411 4.582 4.170 0.002 0.000 0.285 70 I C -0.194 176.095 176.117 0.286 0.000 1.007 70 I CA -0.326 61.075 61.300 0.169 0.000 1.142 70 I CB 1.165 39.238 38.000 0.123 0.000 1.289 70 I HN 0.640 nan 8.210 nan 0.000 0.453 71 H N 6.256 125.393 119.070 0.111 0.000 2.623 71 H HA 0.562 5.119 4.556 0.001 0.000 0.299 71 H C -1.277 174.113 175.328 0.104 0.000 1.052 71 H CA -0.237 55.874 56.048 0.104 0.000 1.231 71 H CB 0.928 30.727 29.762 0.061 0.000 1.389 71 H HN 0.611 nan 8.280 nan 0.000 0.469 72 T N 3.561 118.118 114.554 0.006 0.000 2.982 72 T HA 0.049 4.400 4.350 0.002 0.000 0.321 72 T C -0.606 174.088 174.700 -0.011 0.000 1.229 72 T CA -1.037 61.037 62.100 -0.043 0.000 1.044 72 T CB 1.731 70.629 68.868 0.049 0.000 1.184 72 T HN 0.699 nan 8.240 nan 0.000 0.477 73 E N 2.527 122.696 120.200 -0.051 0.000 2.131 73 E HA -0.283 4.068 4.350 0.002 0.000 0.166 73 E C 0.084 176.686 176.600 0.002 0.000 1.514 73 E CA 0.777 57.168 56.400 -0.014 0.000 0.646 73 E CB -1.462 28.251 29.700 0.022 0.000 1.051 73 E HN 0.951 nan 8.360 nan 0.000 0.315 74 N N -1.130 117.555 118.700 -0.024 0.000 2.693 74 N HA -0.304 4.437 4.740 0.002 0.000 0.249 74 N C -0.878 174.643 175.510 0.019 0.000 1.119 74 N CA 1.980 55.035 53.050 0.010 0.000 0.717 74 N CB -0.746 37.749 38.487 0.013 0.000 1.071 74 N HN 0.522 nan 8.380 nan 0.000 0.555 75 K N -0.473 119.946 120.400 0.032 0.000 2.469 75 K HA 0.575 4.896 4.320 0.002 0.000 0.254 75 K C -1.283 175.357 176.600 0.067 0.000 0.939 75 K CA -0.826 55.438 56.287 -0.038 0.000 0.812 75 K CB 2.168 34.572 32.500 -0.159 0.000 1.301 75 K HN 0.115 nan 8.250 nan 0.000 0.433 76 L N 3.843 125.022 121.223 -0.074 0.000 2.342 76 L HA 0.450 4.790 4.340 0.002 0.000 0.276 76 L C -1.570 175.219 176.870 -0.135 0.000 0.997 76 L CA -0.674 54.179 54.840 0.023 0.000 0.838 76 L CB 0.626 42.696 42.059 0.017 0.000 1.224 76 L HN 0.688 nan 8.230 nan 0.000 0.416 77 Y N 5.089 125.404 120.300 0.025 0.000 2.335 77 Y HA 0.424 4.975 4.550 0.001 0.000 0.339 77 Y C 0.002 175.837 175.900 -0.109 0.000 0.987 77 Y CA -0.464 57.614 58.100 -0.036 0.000 1.140 77 Y CB 1.491 39.934 38.460 -0.028 0.000 1.173 77 Y HN 0.369 nan 8.280 nan 0.000 0.486 78 L N 5.035 126.218 121.223 -0.067 0.000 2.298 78 L HA 0.518 4.859 4.340 0.002 0.000 0.284 78 L C -0.904 175.642 176.870 -0.539 0.000 1.013 78 L CA -1.067 53.551 54.840 -0.369 0.000 0.824 78 L CB 1.251 43.009 42.059 -0.503 0.000 1.221 78 L HN 0.321 nan 8.230 nan 0.000 0.418 79 V N 3.573 123.201 119.914 -0.477 0.000 2.364 79 V HA 0.392 4.513 4.120 0.002 0.000 0.272 79 V C -0.247 175.647 176.094 -0.334 0.000 1.036 79 V CA -0.216 61.887 62.300 -0.328 0.000 0.880 79 V CB 0.550 32.286 31.823 -0.146 0.000 0.991 79 V HN 0.361 nan 8.190 nan 0.000 0.460 80 F N 1.562 121.530 119.950 0.030 0.000 2.556 80 F HA 0.462 4.990 4.527 0.002 0.000 0.327 80 F C 0.574 176.417 175.800 0.071 0.000 1.059 80 F CA -1.236 56.793 58.000 0.049 0.000 0.953 80 F CB 1.302 40.330 39.000 0.046 0.000 1.227 80 F HN 0.543 nan 8.300 nan 0.000 0.478 81 E N 1.688 122.058 120.200 0.283 0.000 2.414 81 E HA 0.031 4.382 4.350 0.002 0.000 0.263 81 E C -1.421 175.289 176.600 0.184 0.000 1.000 81 E CA -0.157 56.355 56.400 0.187 0.000 0.914 81 E CB 0.518 30.289 29.700 0.117 0.000 0.948 81 E HN 0.483 nan 8.360 nan 0.000 0.444 82 F N 4.759 124.729 119.950 0.032 0.000 2.404 82 F HA 0.443 4.971 4.527 0.001 0.000 0.339 82 F C -1.295 174.469 175.800 -0.061 0.000 1.105 82 F CA -0.662 57.322 58.000 -0.027 0.000 1.087 82 F CB 0.687 39.651 39.000 -0.060 0.000 1.143 82 F HN 0.389 nan 8.300 nan 0.000 0.491 83 L N 5.894 126.538 121.223 -0.965 0.000 2.408 83 L HA 0.322 4.663 4.340 0.002 0.000 0.268 83 L C 0.346 176.582 176.870 -1.056 0.000 0.986 83 L CA -0.437 53.993 54.840 -0.683 0.000 0.820 83 L CB 1.957 43.813 42.059 -0.338 0.000 1.303 83 L HN 0.648 nan 8.230 nan 0.000 0.411 84 H N -0.287 118.495 119.070 -0.481 0.000 2.423 84 H HA 0.020 4.577 4.556 0.002 0.000 0.297 84 H C 0.280 175.518 175.328 -0.150 0.000 1.075 84 H CA 1.190 57.113 56.048 -0.209 0.000 1.342 84 H CB 0.276 30.061 29.762 0.037 0.000 1.395 84 H HN 0.523 nan 8.280 nan 0.000 0.530 85 Q N 0.392 120.152 119.800 -0.068 0.000 2.495 85 Q HA 0.251 4.592 4.340 0.002 0.000 0.287 85 Q C -1.559 174.380 176.000 -0.103 0.000 1.078 85 Q CA -1.088 54.687 55.803 -0.046 0.000 0.793 85 Q CB 2.062 30.808 28.738 0.013 0.000 1.459 85 Q HN 0.301 nan 8.270 nan 0.000 0.422 86 D N 0.519 120.882 120.400 -0.062 0.000 2.299 86 D HA 0.191 4.832 4.640 0.002 0.000 0.243 86 D C 0.374 176.661 176.300 -0.022 0.000 0.982 86 D CA -0.734 53.219 54.000 -0.078 0.000 0.924 86 D CB 1.029 41.785 40.800 -0.074 0.000 1.238 86 D HN 0.469 nan 8.370 nan 0.000 0.484 87 L N 0.704 121.898 121.223 -0.048 0.000 2.131 87 L HA -0.065 4.276 4.340 0.002 0.000 0.210 87 L C 2.002 178.933 176.870 0.101 0.000 1.092 87 L CA 1.794 56.654 54.840 0.033 0.000 0.759 87 L CB -0.720 41.317 42.059 -0.037 0.000 0.903 87 L HN 0.606 nan 8.230 nan 0.000 0.435 88 K N 0.138 120.564 120.400 0.042 0.000 2.002 88 K HA -0.204 4.116 4.320 0.002 0.000 0.209 88 K C 2.070 178.712 176.600 0.070 0.000 1.048 88 K CA 1.909 58.227 56.287 0.052 0.000 0.930 88 K CB -0.213 32.297 32.500 0.016 0.000 0.714 88 K HN 0.269 nan 8.250 nan 0.000 0.438 89 K N -0.873 119.569 120.400 0.069 0.000 2.097 89 K HA -0.100 4.220 4.320 0.002 0.000 0.205 89 K C 2.043 178.705 176.600 0.104 0.000 1.050 89 K CA 1.361 57.691 56.287 0.072 0.000 0.938 89 K CB -0.286 32.251 32.500 0.063 0.000 0.718 89 K HN 0.143 nan 8.250 nan 0.000 0.442 90 F N 1.440 121.391 119.950 0.002 0.000 2.146 90 F HA -0.119 4.409 4.527 0.002 0.000 0.298 90 F C 1.992 177.811 175.800 0.031 0.000 1.096 90 F CA 1.375 59.380 58.000 0.008 0.000 1.275 90 F CB -0.050 38.966 39.000 0.027 0.000 1.008 90 F HN -0.083 nan 8.300 nan 0.000 0.480 91 M N -0.092 119.544 119.600 0.060 0.000 2.117 91 M HA -0.217 4.264 4.480 0.002 0.000 0.262 91 M C 1.759 178.028 176.300 -0.053 0.000 1.065 91 M CA 1.772 57.071 55.300 -0.003 0.000 1.114 91 M CB -0.529 32.123 32.600 0.087 0.000 1.361 91 M HN 0.030 nan 8.290 nan 0.000 0.408 92 D N 0.559 120.948 120.400 -0.018 0.000 2.097 92 D HA -0.087 4.553 4.640 0.002 0.000 0.197 92 D C 1.976 178.246 176.300 -0.051 0.000 0.984 92 D CA 1.662 55.652 54.000 -0.016 0.000 0.826 92 D CB -0.283 40.524 40.800 0.012 0.000 0.973 92 D HN 0.339 nan 8.370 nan 0.000 0.460 93 A N 0.337 123.106 122.820 -0.085 0.000 2.070 93 A HA -0.073 4.248 4.320 0.002 0.000 0.220 93 A C 2.083 179.576 177.584 -0.151 0.000 1.159 93 A CA 1.246 53.221 52.037 -0.103 0.000 0.656 93 A CB -0.088 18.849 19.000 -0.107 0.000 0.800 93 A HN 0.141 nan 8.150 nan 0.000 0.453 94 S N -0.660 114.892 115.700 -0.246 0.000 2.557 94 S HA 0.402 4.873 4.470 0.002 0.000 0.223 94 S C 1.756 176.290 174.600 -0.110 0.000 0.969 94 S CA 0.299 58.367 58.200 -0.220 0.000 0.927 94 S CB 0.307 63.255 63.200 -0.420 0.000 0.806 94 S HN 0.718 nan 8.310 nan 0.000 0.489 95 A N 2.067 124.841 122.820 -0.077 0.000 1.986 95 A HA -0.089 4.232 4.320 0.002 0.000 0.220 95 A C 1.834 179.398 177.584 -0.034 0.000 1.171 95 A CA 1.280 53.291 52.037 -0.043 0.000 0.640 95 A CB -0.462 18.522 19.000 -0.027 0.000 0.811 95 A HN 0.416 nan 8.150 nan 0.000 0.451 96 L N -0.336 120.869 121.223 -0.031 0.000 2.131 96 L HA -0.052 4.289 4.340 0.002 0.000 0.206 96 L C 2.562 179.417 176.870 -0.025 0.000 1.087 96 L CA 2.397 57.223 54.840 -0.024 0.000 0.767 96 L CB -1.899 40.149 42.059 -0.019 0.000 0.917 96 L HN 0.675 nan 8.230 nan 0.000 0.441 97 T N -4.047 110.491 114.554 -0.027 0.000 2.971 97 T HA 0.479 4.830 4.350 0.002 0.000 0.252 97 T C 0.958 175.646 174.700 -0.020 0.000 1.022 97 T CA 0.318 62.404 62.100 -0.024 0.000 0.980 97 T CB 0.814 69.667 68.868 -0.026 0.000 1.044 97 T HN 0.399 nan 8.240 nan 0.000 0.501 98 G N 1.462 110.246 108.800 -0.026 0.000 2.712 98 G HA2 -0.052 3.909 3.960 0.002 0.000 0.686 98 G HA3 -0.052 3.909 3.960 0.002 0.000 0.686 98 G C -0.681 174.216 174.900 -0.006 0.000 1.321 98 G CA -0.709 44.380 45.100 -0.017 0.000 0.813 98 G HN 0.608 nan 8.290 nan 0.000 0.599 99 I N 2.400 122.981 120.570 0.018 0.000 2.471 99 I HA 0.241 4.412 4.170 0.002 0.000 0.286 99 I C -1.506 174.657 176.117 0.076 0.000 1.079 99 I CA -1.635 59.709 61.300 0.073 0.000 1.398 99 I CB 1.064 39.166 38.000 0.171 0.000 1.403 99 I HN 0.262 nan 8.210 nan 0.000 0.530 100 P HA -0.029 nan 4.420 nan 0.000 0.266 100 P C 0.599 177.926 177.300 0.045 0.000 1.195 100 P CA -0.288 62.839 63.100 0.045 0.000 0.768 100 P CB 0.678 32.398 31.700 0.034 0.000 0.838 101 L N 6.529 127.781 121.223 0.049 0.000 2.013 101 L HA -0.147 4.194 4.340 0.002 0.000 0.212 101 L C -0.872 176.015 176.870 0.027 0.000 1.073 101 L CA 2.578 57.461 54.840 0.072 0.000 0.753 101 L CB -1.853 40.253 42.059 0.078 0.000 0.890 101 L HN 0.434 nan 8.230 nan 0.000 0.432 102 P HA -0.185 nan 4.420 nan 0.000 0.218 102 P C 1.799 179.053 177.300 -0.076 0.000 1.148 102 P CA 1.185 64.249 63.100 -0.060 0.000 0.822 102 P CB -0.047 31.619 31.700 -0.057 0.000 0.784 103 L N -1.056 120.110 121.223 -0.094 0.000 2.095 103 L HA -0.021 4.320 4.340 0.002 0.000 0.204 103 L C 2.202 178.910 176.870 -0.269 0.000 1.080 103 L CA 1.439 56.127 54.840 -0.254 0.000 0.759 103 L CB -1.081 40.820 42.059 -0.265 0.000 0.914 103 L HN -0.154 nan 8.230 nan 0.000 0.439 104 I N -0.316 120.240 120.570 -0.023 0.000 2.151 104 I HA -0.376 3.795 4.170 0.002 0.000 0.243 104 I C 2.564 178.806 176.117 0.209 0.000 1.080 104 I CA 1.748 63.147 61.300 0.165 0.000 1.339 104 I CB -0.405 37.758 38.000 0.272 0.000 1.039 104 I HN 0.300 nan 8.210 nan 0.000 0.409 105 K N 0.452 120.947 120.400 0.158 0.000 2.032 105 K HA -0.236 4.085 4.320 0.002 0.000 0.209 105 K C 2.389 179.113 176.600 0.207 0.000 1.048 105 K CA 1.969 58.348 56.287 0.154 0.000 0.927 105 K CB -0.161 32.257 32.500 -0.137 0.000 0.712 105 K HN 0.160 nan 8.250 nan 0.000 0.441 106 S N -0.577 115.173 115.700 0.083 0.000 2.356 106 S HA -0.158 4.312 4.470 0.002 0.000 0.223 106 S C 1.949 176.708 174.600 0.264 0.000 1.032 106 S CA 1.011 59.283 58.200 0.120 0.000 1.005 106 S CB -0.384 62.820 63.200 0.007 0.000 0.867 106 S HN 0.373 nan 8.310 nan 0.000 0.449 107 Y N 1.185 121.542 120.300 0.096 0.000 2.145 107 Y HA -0.016 4.535 4.550 0.002 0.000 0.286 107 Y C 2.356 178.296 175.900 0.066 0.000 1.145 107 Y CA 0.697 58.833 58.100 0.061 0.000 1.148 107 Y CB -1.335 37.159 38.460 0.057 0.000 0.981 107 Y HN 0.316 nan 8.280 nan 0.000 0.507 108 L N -0.831 120.558 121.223 0.276 0.000 2.046 108 L HA -0.208 4.133 4.340 0.002 0.000 0.208 108 L C 2.238 179.173 176.870 0.108 0.000 1.077 108 L CA 1.501 56.443 54.840 0.170 0.000 0.747 108 L CB -1.203 40.924 42.059 0.113 0.000 0.896 108 L HN 0.105 nan 8.230 nan 0.000 0.432 109 F N 0.309 120.200 119.950 -0.098 0.000 2.095 109 F HA -0.260 4.268 4.527 0.002 0.000 0.298 109 F C 2.533 178.189 175.800 -0.239 0.000 1.104 109 F CA 2.082 59.808 58.000 -0.457 0.000 1.232 109 F CB -0.422 38.331 39.000 -0.412 0.000 0.987 109 F HN 0.237 nan 8.300 nan 0.000 0.475 110 Q N -0.627 119.150 119.800 -0.039 0.000 2.079 110 Q HA -0.187 4.153 4.340 0.002 0.000 0.200 110 Q C 2.143 178.075 176.000 -0.113 0.000 0.974 110 Q CA 1.304 57.058 55.803 -0.083 0.000 0.840 110 Q CB -0.334 28.427 28.738 0.038 0.000 0.898 110 Q HN 0.312 nan 8.270 nan 0.000 0.430 111 L N 0.374 121.553 121.223 -0.073 0.000 2.046 111 L HA -0.168 4.173 4.340 0.002 0.000 0.208 111 L C 2.128 178.928 176.870 -0.116 0.000 1.077 111 L CA 1.584 56.380 54.840 -0.075 0.000 0.747 111 L CB -0.907 41.130 42.059 -0.037 0.000 0.896 111 L HN 0.246 nan 8.230 nan 0.000 0.432 112 L N -1.366 119.763 121.223 -0.155 0.000 2.131 112 L HA -0.248 4.093 4.340 0.002 0.000 0.210 112 L C 2.581 179.301 176.870 -0.251 0.000 1.092 112 L CA 0.994 55.724 54.840 -0.183 0.000 0.759 112 L CB -0.378 41.563 42.059 -0.197 0.000 0.903 112 L HN 0.376 nan 8.230 nan 0.000 0.435 113 Q N -0.504 119.101 119.800 -0.325 0.000 2.079 113 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 113 Q C 2.333 178.111 176.000 -0.369 0.000 0.974 113 Q CA 1.453 57.072 55.803 -0.307 0.000 0.840 113 Q CB -0.389 28.192 28.738 -0.262 0.000 0.898 113 Q HN 0.605 nan 8.270 nan 0.000 0.430 114 G N 0.602 109.198 108.800 -0.339 0.000 2.418 114 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 114 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 114 G C 1.307 176.002 174.900 -0.342 0.000 1.158 114 G CA 0.592 45.446 45.100 -0.409 0.000 0.771 114 G HN 0.122 nan 8.290 nan 0.000 0.545 115 L N 1.284 122.348 121.223 -0.265 0.000 2.017 115 L HA 0.080 4.421 4.340 0.002 0.000 0.208 115 L C 3.325 179.891 176.870 -0.506 0.000 1.073 115 L CA 1.842 56.439 54.840 -0.406 0.000 0.745 115 L CB -0.792 41.086 42.059 -0.303 0.000 0.894 115 L HN 0.270 nan 8.230 nan 0.000 0.432 116 A N -1.092 121.562 122.820 -0.277 0.000 1.917 116 A HA -0.302 4.019 4.320 0.002 0.000 0.219 116 A C 2.291 179.798 177.584 -0.128 0.000 1.182 116 A CA 2.028 53.975 52.037 -0.149 0.000 0.633 116 A CB -1.049 17.883 19.000 -0.113 0.000 0.819 116 A HN 0.432 nan 8.150 nan 0.000 0.448 117 F N 0.391 120.148 119.950 -0.321 0.000 2.051 117 F HA -0.227 4.301 4.527 0.002 0.000 0.296 117 F C 2.514 178.243 175.800 -0.119 0.000 1.122 117 F CA 1.862 59.715 58.000 -0.245 0.000 1.201 117 F CB -0.760 37.962 39.000 -0.465 0.000 0.978 117 F HN 0.295 nan 8.300 nan 0.000 0.472 118 C N 0.425 119.567 119.300 -0.264 0.000 2.432 118 C HA -0.207 4.254 4.460 0.002 0.000 0.277 118 C C 2.695 177.672 174.990 -0.022 0.000 1.249 118 C CA 1.268 60.124 59.018 -0.269 0.000 1.725 118 C CB -1.687 25.723 27.740 -0.550 0.000 2.028 118 C HN 0.548 nan 8.230 nan 0.000 0.477 119 H N 1.280 120.318 119.070 -0.053 0.000 2.421 119 H HA -0.084 4.473 4.556 0.001 0.000 0.298 119 H C 2.509 177.774 175.328 -0.104 0.000 1.087 119 H CA 1.883 57.924 56.048 -0.012 0.000 1.330 119 H CB -0.758 29.020 29.762 0.027 0.000 1.388 119 H HN 0.639 nan 8.280 nan 0.000 0.526 120 S N -0.151 115.482 115.700 -0.112 0.000 2.447 120 S HA -0.127 4.344 4.470 0.002 0.000 0.233 120 S C 1.276 175.597 174.600 -0.464 0.000 1.006 120 S CA 0.901 58.927 58.200 -0.290 0.000 0.957 120 S CB -0.315 62.660 63.200 -0.375 0.000 0.773 120 S HN 0.559 nan 8.310 nan 0.000 0.507 121 H N 0.920 119.854 119.070 -0.227 0.000 2.520 121 H HA 0.465 5.022 4.556 0.001 0.000 0.284 121 H C 0.191 175.468 175.328 -0.084 0.000 1.037 121 H CA -0.314 55.617 56.048 -0.195 0.000 1.168 121 H CB 0.129 29.698 29.762 -0.322 0.000 1.497 121 H HN 0.272 nan 8.280 nan 0.000 0.547 122 R N -0.535 119.978 120.500 0.023 0.000 3.651 122 R HA -0.127 4.214 4.340 0.002 0.000 0.292 122 R C -1.089 175.272 176.300 0.102 0.000 1.161 122 R CA 0.411 56.541 56.100 0.050 0.000 0.787 122 R CB -2.189 28.126 30.300 0.025 0.000 1.249 122 R HN 0.056 nan 8.270 nan 0.000 0.476 123 V N 2.037 122.051 119.914 0.165 0.000 2.417 123 V HA 0.515 4.636 4.120 0.002 0.000 0.291 123 V C 0.360 176.740 176.094 0.478 0.000 1.024 123 V CA -0.738 61.714 62.300 0.253 0.000 0.861 123 V CB 1.426 33.375 31.823 0.210 0.000 0.985 123 V HN 0.240 nan 8.190 nan 0.000 0.436 124 L N 1.120 122.581 121.223 0.395 0.000 2.322 124 L HA 0.694 5.035 4.340 0.002 0.000 0.269 124 L C 0.915 177.835 176.870 0.085 0.000 1.012 124 L CA -0.502 54.572 54.840 0.389 0.000 0.815 124 L CB 1.132 43.301 42.059 0.184 0.000 1.295 124 L HN 0.507 nan 8.230 nan 0.000 0.438 125 H N 0.401 119.214 119.070 -0.429 0.000 2.306 125 H HA 0.176 4.733 4.556 0.002 0.000 0.307 125 H C 1.460 176.620 175.328 -0.280 0.000 1.061 125 H CA 1.475 57.041 56.048 -0.804 0.000 1.359 125 H CB 0.340 29.409 29.762 -1.156 0.000 1.407 125 H HN 0.799 nan 8.280 nan 0.000 0.517 126 R N -0.505 120.034 120.500 0.065 0.000 3.603 126 R HA -0.189 4.152 4.340 0.002 0.000 0.479 126 R C -0.907 175.443 176.300 0.082 0.000 0.745 126 R CA 1.459 57.581 56.100 0.036 0.000 1.476 126 R CB -1.708 28.587 30.300 -0.010 0.000 2.147 126 R HN 0.538 nan 8.270 nan 0.000 0.447 127 D N 0.562 121.119 120.400 0.263 0.000 2.952 127 D HA 0.294 4.935 4.640 0.002 0.000 0.373 127 D C -0.204 176.081 176.300 -0.024 0.000 1.360 127 D CA -0.231 53.861 54.000 0.154 0.000 0.788 127 D CB 0.197 41.078 40.800 0.135 0.000 1.192 127 D HN 0.186 nan 8.370 nan 0.000 0.462 128 L N 1.708 122.788 121.223 -0.238 0.000 2.453 128 L HA 0.250 4.590 4.340 0.002 0.000 0.272 128 L C 0.641 177.321 176.870 -0.315 0.000 1.182 128 L CA 0.465 55.048 54.840 -0.429 0.000 0.858 128 L CB 0.490 42.347 42.059 -0.337 0.000 1.120 128 L HN 0.184 nan 8.230 nan 0.000 0.474 129 K N 2.178 122.339 120.400 -0.399 0.000 2.575 129 K HA 0.398 4.718 4.320 0.002 0.000 0.279 129 K C -2.813 173.547 176.600 -0.399 0.000 0.969 129 K CA -1.570 54.386 56.287 -0.552 0.000 0.868 129 K CB 1.633 33.984 32.500 -0.250 0.000 1.457 129 K HN -0.045 nan 8.250 nan 0.000 0.426 130 P HA -0.169 nan 4.420 nan 0.000 0.218 130 P C 0.721 177.946 177.300 -0.124 0.000 1.148 130 P CA 1.346 64.341 63.100 -0.174 0.000 0.822 130 P CB 0.183 31.842 31.700 -0.067 0.000 0.784 131 Q N -0.179 119.551 119.800 -0.116 0.000 2.170 131 Q HA -0.145 4.196 4.340 0.002 0.000 0.203 131 Q C 1.171 177.109 176.000 -0.104 0.000 0.976 131 Q CA 1.525 57.273 55.803 -0.091 0.000 0.858 131 Q CB -0.966 27.724 28.738 -0.080 0.000 0.907 131 Q HN 0.458 nan 8.270 nan 0.000 0.433 132 N N -0.807 117.818 118.700 -0.126 0.000 2.279 132 N HA 0.100 4.841 4.740 0.002 0.000 0.226 132 N C -0.983 174.447 175.510 -0.134 0.000 1.126 132 N CA -0.006 52.975 53.050 -0.115 0.000 0.846 132 N CB 0.402 38.850 38.487 -0.064 0.000 1.050 132 N HN -0.010 nan 8.380 nan 0.000 0.502 133 L N 1.287 122.418 121.223 -0.154 0.000 2.298 133 L HA 0.512 4.853 4.340 0.002 0.000 0.284 133 L C -0.578 176.181 176.870 -0.186 0.000 1.013 133 L CA -0.760 53.978 54.840 -0.171 0.000 0.824 133 L CB 1.243 43.191 42.059 -0.185 0.000 1.221 133 L HN 0.145 nan 8.230 nan 0.000 0.418 134 L N 5.126 126.231 121.223 -0.197 0.000 2.325 134 L HA 0.714 5.055 4.340 0.002 0.000 0.278 134 L C -0.078 176.644 176.870 -0.247 0.000 1.023 134 L CA -0.773 53.941 54.840 -0.210 0.000 0.811 134 L CB 1.833 43.768 42.059 -0.207 0.000 1.249 134 L HN 0.516 nan 8.230 nan 0.000 0.431 135 I N -0.230 120.193 120.570 -0.245 0.000 2.785 135 I HA 0.686 4.857 4.170 0.002 0.000 0.302 135 I C -1.038 174.986 176.117 -0.155 0.000 1.069 135 I CA -0.653 60.492 61.300 -0.258 0.000 1.045 135 I CB 2.238 40.011 38.000 -0.379 0.000 1.236 135 I HN 0.664 nan 8.210 nan 0.000 0.429 136 N N 0.762 119.399 118.700 -0.106 0.000 2.577 136 N HA 0.356 5.097 4.740 0.002 0.000 0.285 136 N C 0.471 175.960 175.510 -0.035 0.000 1.309 136 N CA -0.194 52.833 53.050 -0.039 0.000 0.798 136 N CB 0.947 39.429 38.487 -0.008 0.000 1.463 136 N HN 0.740 nan 8.380 nan 0.000 0.518 137 T N -3.353 111.190 114.554 -0.018 0.000 3.051 137 T HA -0.016 4.335 4.350 0.002 0.000 0.269 137 T C 0.617 175.316 174.700 -0.001 0.000 1.127 137 T CA 0.960 63.051 62.100 -0.016 0.000 1.107 137 T CB -0.401 68.454 68.868 -0.021 0.000 0.898 137 T HN 0.635 nan 8.240 nan 0.000 0.517 138 E N 0.871 121.073 120.200 0.003 0.000 2.476 138 E HA 0.287 4.638 4.350 0.002 0.000 0.191 138 E C 1.443 178.055 176.600 0.020 0.000 1.064 138 E CA 0.102 56.508 56.400 0.009 0.000 0.866 138 E CB -0.192 29.513 29.700 0.007 0.000 0.952 138 E HN 0.712 nan 8.360 nan 0.000 0.492 139 G N 1.283 110.102 108.800 0.031 0.000 2.159 139 G HA2 -0.319 3.642 3.960 0.002 0.000 0.256 139 G HA3 -0.319 3.642 3.960 0.002 0.000 0.256 139 G C 0.342 175.326 174.900 0.140 0.000 0.977 139 G CA 0.163 45.311 45.100 0.080 0.000 0.652 139 G HN 0.453 nan 8.290 nan 0.000 0.531 140 A N -0.482 122.372 122.820 0.056 0.000 2.302 140 A HA 0.839 5.160 4.320 0.002 0.000 0.285 140 A C 0.027 177.562 177.584 -0.082 0.000 1.105 140 A CA 0.123 52.168 52.037 0.013 0.000 0.816 140 A CB 0.986 19.973 19.000 -0.021 0.000 1.067 140 A HN 1.408 nan 8.150 nan 0.000 0.489 141 I N 0.474 120.963 120.570 -0.136 0.000 2.619 141 I HA 0.507 4.678 4.170 0.002 0.000 0.292 141 I C -0.969 175.048 176.117 -0.167 0.000 1.100 141 I CA -0.498 60.630 61.300 -0.286 0.000 1.043 141 I CB 1.734 39.381 38.000 -0.589 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.420 142 K N 6.967 127.269 120.400 -0.163 0.000 2.426 142 K HA 0.546 4.867 4.320 0.002 0.000 0.251 142 K C -1.604 174.948 176.600 -0.081 0.000 0.941 142 K CA -0.843 55.386 56.287 -0.096 0.000 0.808 142 K CB 2.636 35.087 32.500 -0.083 0.000 1.265 142 K HN 0.414 nan 8.250 nan 0.000 0.432 143 L N 2.204 123.423 121.223 -0.006 0.000 2.281 143 L HA 0.396 4.737 4.340 0.002 0.000 0.285 143 L C 0.068 176.999 176.870 0.102 0.000 1.074 143 L CA -0.148 54.736 54.840 0.073 0.000 0.817 143 L CB 1.279 43.494 42.059 0.261 0.000 1.168 143 L HN 0.708 nan 8.230 nan 0.000 0.434 144 A N 1.602 124.446 122.820 0.039 0.000 2.294 144 A HA 0.598 4.919 4.320 0.002 0.000 0.330 144 A C 0.310 177.940 177.584 0.077 0.000 1.133 144 A CA -0.352 51.655 52.037 -0.051 0.000 0.836 144 A CB 0.661 19.554 19.000 -0.179 0.000 1.190 144 A HN 0.809 nan 8.150 nan 0.000 0.492 145 D N -1.747 118.600 120.400 -0.088 0.000 3.076 145 D HA -0.161 4.480 4.640 0.002 0.000 0.218 145 D C -0.484 175.732 176.300 -0.140 0.000 1.156 145 D CA 1.159 55.141 54.000 -0.030 0.000 0.921 145 D CB -1.633 39.192 40.800 0.042 0.000 1.113 145 D HN 0.418 nan 8.370 nan 0.000 0.418 146 F N 0.585 120.457 119.950 -0.129 0.000 2.541 146 F HA 0.380 4.908 4.527 0.001 0.000 0.378 146 F C 1.868 177.596 175.800 -0.120 0.000 1.068 146 F CA 1.842 59.735 58.000 -0.178 0.000 1.199 146 F CB 0.594 39.638 39.000 0.073 0.000 1.091 146 F HN 0.168 nan 8.300 nan 0.000 0.555 147 G N 3.855 112.657 108.800 0.004 0.000 2.213 147 G HA2 -0.323 3.638 3.960 0.002 0.000 0.236 147 G HA3 -0.323 3.638 3.960 0.002 0.000 0.236 147 G C 0.918 175.767 174.900 -0.085 0.000 0.991 147 G CA 0.281 45.405 45.100 0.040 0.000 0.629 147 G HN 0.611 nan 8.290 nan 0.000 0.517 148 L N 1.181 122.341 121.223 -0.105 0.000 2.141 148 L HA 0.343 4.684 4.340 0.002 0.000 0.209 148 L C 3.158 179.963 176.870 -0.108 0.000 1.094 148 L CA 2.680 57.441 54.840 -0.133 0.000 0.763 148 L CB -0.602 41.509 42.059 0.086 0.000 0.908 148 L HN 0.516 nan 8.230 nan 0.000 0.437 149 A N -0.635 122.182 122.820 -0.004 0.000 1.969 149 A HA -0.207 4.114 4.320 0.002 0.000 0.218 149 A C 2.490 180.095 177.584 0.036 0.000 1.169 149 A CA 1.521 53.611 52.037 0.089 0.000 0.635 149 A CB -0.509 18.527 19.000 0.061 0.000 0.810 149 A HN 0.382 nan 8.150 nan 0.000 0.445 150 R N -0.313 120.171 120.500 -0.026 0.000 2.075 150 R HA -0.051 4.290 4.340 0.002 0.000 0.232 150 R C 2.210 178.451 176.300 -0.099 0.000 1.126 150 R CA 1.432 57.520 56.100 -0.019 0.000 0.963 150 R CB -0.368 29.926 30.300 -0.009 0.000 0.858 150 R HN 0.400 nan 8.270 nan 0.000 0.435 151 A N -0.199 122.466 122.820 -0.258 0.000 1.897 151 A HA -0.046 4.275 4.320 0.002 0.000 0.215 151 A C 1.370 178.682 177.584 -0.453 0.000 1.181 151 A CA 1.026 52.778 52.037 -0.474 0.000 0.620 151 A CB -0.175 18.325 19.000 -0.833 0.000 0.821 151 A HN 0.419 nan 8.150 nan 0.000 0.443 152 F N -1.458 118.412 119.950 -0.134 0.000 2.746 152 F HA 0.464 4.992 4.527 0.002 0.000 0.313 152 F C 1.303 177.123 175.800 0.034 0.000 1.095 152 F CA -0.031 57.903 58.000 -0.110 0.000 1.224 152 F CB -0.255 38.547 39.000 -0.329 0.000 1.060 152 F HN 0.420 nan 8.300 nan 0.000 0.584 153 G N 1.099 110.034 108.800 0.224 0.000 2.758 153 G HA2 0.011 3.972 3.960 0.002 0.000 0.686 153 G HA3 0.011 3.972 3.960 0.002 0.000 0.686 153 G C -0.884 174.180 174.900 0.273 0.000 1.389 153 G CA -0.676 44.552 45.100 0.212 0.000 0.845 153 G HN 0.754 nan 8.290 nan 0.000 0.572 154 V N 0.748 120.773 119.914 0.185 0.000 2.364 154 V HA 0.801 4.922 4.120 0.002 0.000 0.272 154 V C -0.793 175.351 176.094 0.084 0.000 1.036 154 V CA -0.805 61.576 62.300 0.134 0.000 0.880 154 V CB 0.968 32.836 31.823 0.075 0.000 0.991 154 V HN 0.997 nan 8.190 nan 0.000 0.460 155 P HA 0.373 nan 4.420 nan 0.000 0.277 155 P C 0.963 178.262 177.300 -0.003 0.000 1.271 155 P CA -0.437 62.680 63.100 0.029 0.000 0.795 155 P CB 1.820 33.529 31.700 0.015 0.000 1.101 156 V N -0.482 119.431 119.914 -0.001 0.000 2.379 156 V HA -0.059 4.062 4.120 0.002 0.000 0.245 156 V C 1.248 177.324 176.094 -0.029 0.000 1.044 156 V CA 1.563 63.857 62.300 -0.011 0.000 1.036 156 V CB -0.642 31.181 31.823 -0.000 0.000 0.664 156 V HN 0.518 nan 8.190 nan 0.000 0.453 157 R N 0.204 120.684 120.500 -0.033 0.000 2.803 157 R HA 0.475 4.816 4.340 0.002 0.000 0.276 157 R C 0.098 176.339 176.300 -0.099 0.000 0.978 157 R CA -0.133 55.934 56.100 -0.056 0.000 0.939 157 R CB 1.184 31.473 30.300 -0.019 0.000 1.179 157 R HN 0.401 nan 8.270 nan 0.000 0.472 158 T N -1.447 113.025 114.554 -0.136 0.000 2.698 158 T HA 0.015 4.366 4.350 0.002 0.000 0.295 158 T C 1.497 176.080 174.700 -0.194 0.000 1.007 158 T CA -0.141 61.870 62.100 -0.149 0.000 0.980 158 T CB 0.124 68.905 68.868 -0.145 0.000 1.036 158 T HN 0.647 nan 8.240 nan 0.000 0.526 159 Y N -0.372 119.779 120.300 -0.248 0.000 2.403 159 Y HA 0.028 4.579 4.550 0.002 0.000 0.291 159 Y C 2.214 177.910 175.900 -0.339 0.000 1.143 159 Y CA 1.137 59.077 58.100 -0.266 0.000 1.257 159 Y CB -1.666 36.684 38.460 -0.183 0.000 0.984 159 Y HN 0.724 nan 8.280 nan 0.000 0.550 160 T N -3.993 109.963 114.554 -0.996 0.000 3.107 160 T HA 0.097 4.448 4.350 0.002 0.000 0.249 160 T C 0.381 174.889 174.700 -0.321 0.000 1.096 160 T CA 0.553 62.231 62.100 -0.703 0.000 1.012 160 T CB -0.599 67.873 68.868 -0.660 0.000 0.977 160 T HN 0.714 nan 8.240 nan 0.000 0.527 161 H N -0.643 118.300 119.070 -0.212 0.000 3.433 161 H HA -0.116 4.441 4.556 0.002 0.000 0.197 161 H C 0.186 175.441 175.328 -0.121 0.000 1.059 161 H CA 0.954 56.924 56.048 -0.129 0.000 1.185 161 H CB -1.715 27.987 29.762 -0.099 0.000 1.106 161 H HN 0.668 nan 8.280 nan 0.000 0.329 162 E N 1.675 121.817 120.200 -0.096 0.000 2.392 162 E HA 0.275 4.626 4.350 0.002 0.000 0.264 162 E C 0.160 176.710 176.600 -0.083 0.000 1.024 162 E CA -0.137 56.209 56.400 -0.090 0.000 0.903 162 E CB 0.840 30.465 29.700 -0.125 0.000 0.963 162 E HN 0.091 nan 8.360 nan 0.000 0.432 163 V N 5.015 124.885 119.914 -0.073 0.000 2.521 163 V HA -0.013 4.108 4.120 0.002 0.000 0.286 163 V C 0.189 176.221 176.094 -0.104 0.000 1.034 163 V CA -0.315 61.942 62.300 -0.073 0.000 1.045 163 V CB 1.001 32.788 31.823 -0.060 0.000 0.974 163 V HN 0.450 nan 8.190 nan 0.000 0.480 164 V N 4.780 124.638 119.914 -0.094 0.000 2.521 164 V HA 0.043 4.164 4.120 0.002 0.000 0.286 164 V C 1.001 177.027 176.094 -0.114 0.000 1.034 164 V CA 0.220 62.458 62.300 -0.104 0.000 1.045 164 V CB 1.183 32.955 31.823 -0.084 0.000 0.974 164 V HN 1.027 nan 8.190 nan 0.000 0.480 165 T N 5.402 119.856 114.554 -0.166 0.000 2.934 165 T HA 0.069 4.420 4.350 0.002 0.000 0.306 165 T C 0.678 175.318 174.700 -0.100 0.000 1.042 165 T CA -0.117 61.828 62.100 -0.257 0.000 1.145 165 T CB 0.081 68.700 68.868 -0.416 0.000 0.982 165 T HN 0.445 nan 8.240 nan 0.000 0.544 166 L N 5.139 126.331 121.223 -0.053 0.000 2.616 166 L HA 0.321 4.662 4.340 0.002 0.000 0.229 166 L C 1.463 178.434 176.870 0.168 0.000 1.110 166 L CA 0.287 55.169 54.840 0.071 0.000 0.884 166 L CB -0.635 41.473 42.059 0.082 0.000 1.115 166 L HN 0.751 nan 8.230 nan 0.000 0.481 167 W N -0.368 120.823 121.300 -0.181 0.000 2.331 167 W HA -0.212 4.449 4.660 0.002 0.000 0.291 167 W C 1.702 177.947 176.519 -0.458 0.000 1.214 167 W CA 0.893 57.989 57.345 -0.414 0.000 1.228 167 W CB -1.196 27.810 29.460 -0.756 0.000 1.135 167 W HN 0.246 nan 8.180 nan 0.000 0.537 168 Y N -1.071 119.449 120.300 0.368 0.000 2.507 168 Y HA 0.281 4.832 4.550 0.001 0.000 0.254 168 Y C 1.210 177.333 175.900 0.370 0.000 1.171 168 Y CA -0.868 57.438 58.100 0.342 0.000 1.238 168 Y CB -0.612 37.972 38.460 0.206 0.000 1.148 168 Y HN -0.307 nan 8.280 nan 0.000 0.525 169 R N 2.037 122.725 120.500 0.313 0.000 2.401 169 R HA 0.463 4.804 4.340 0.002 0.000 0.299 169 R C 0.233 176.507 176.300 -0.044 0.000 1.064 169 R CA -0.125 56.056 56.100 0.135 0.000 1.000 169 R CB 0.353 30.677 30.300 0.040 0.000 0.973 169 R HN 0.253 nan 8.270 nan 0.000 0.438 170 A N 6.590 129.258 122.820 -0.253 0.000 2.483 170 A HA 0.177 4.498 4.320 0.002 0.000 0.238 170 A C -1.535 175.706 177.584 -0.573 0.000 1.070 170 A CA -1.211 50.352 52.037 -0.790 0.000 0.770 170 A CB 0.181 18.966 19.000 -0.357 0.000 1.008 170 A HN 0.742 nan 8.150 nan 0.000 0.497 171 P HA -0.182 nan 4.420 nan 0.000 0.219 171 P C 1.034 178.437 177.300 0.172 0.000 1.150 171 P CA 1.433 64.447 63.100 -0.144 0.000 0.814 171 P CB 0.068 31.812 31.700 0.073 0.000 0.787 172 E N 0.717 121.063 120.200 0.244 0.000 2.153 172 E HA -0.138 4.213 4.350 0.002 0.000 0.194 172 E C 2.085 178.813 176.600 0.212 0.000 0.988 172 E CA 0.967 57.598 56.400 0.384 0.000 0.811 172 E CB -1.165 28.792 29.700 0.429 0.000 0.746 172 E HN 0.307 nan 8.360 nan 0.000 0.466 173 I N 1.032 121.654 120.570 0.085 0.000 2.193 173 I HA -0.231 3.940 4.170 0.002 0.000 0.240 173 I C 2.717 178.867 176.117 0.054 0.000 1.084 173 I CA 0.856 62.185 61.300 0.048 0.000 1.365 173 I CB -0.329 37.584 38.000 -0.146 0.000 1.064 173 I HN 0.008 nan 8.210 nan 0.000 0.410 174 L N 0.366 121.595 121.223 0.010 0.000 2.127 174 L HA -0.192 4.149 4.340 0.002 0.000 0.211 174 L C 2.177 179.080 176.870 0.055 0.000 1.089 174 L CA 1.218 56.057 54.840 -0.001 0.000 0.757 174 L CB -0.398 41.622 42.059 -0.065 0.000 0.899 174 L HN 0.289 nan 8.230 nan 0.000 0.434 175 L N -0.424 120.867 121.223 0.114 0.000 2.612 175 L HA 0.151 4.492 4.340 0.002 0.000 0.230 175 L C 1.297 178.239 176.870 0.120 0.000 1.140 175 L CA 0.454 55.385 54.840 0.152 0.000 0.896 175 L CB -0.304 41.858 42.059 0.173 0.000 1.065 175 L HN 0.453 nan 8.230 nan 0.000 0.447 176 G N 0.107 108.971 108.800 0.107 0.000 2.132 176 G HA2 -0.290 3.671 3.960 0.002 0.000 0.228 176 G HA3 -0.290 3.671 3.960 0.002 0.000 0.228 176 G C 0.389 175.336 174.900 0.079 0.000 1.000 176 G CA -0.045 45.106 45.100 0.086 0.000 0.693 176 G HN 0.461 nan 8.290 nan 0.000 0.515 177 C N 0.326 119.701 119.300 0.125 0.000 2.662 177 C HA 0.692 5.153 4.460 0.002 0.000 0.420 177 C C 1.779 176.758 174.990 -0.017 0.000 1.314 177 C CA -0.002 59.075 59.018 0.100 0.000 1.963 177 C CB 1.147 29.003 27.740 0.192 0.000 2.686 177 C HN 0.564 nan 8.230 nan 0.000 0.609 178 K N 1.437 121.695 120.400 -0.237 0.000 2.323 178 K HA 0.047 4.368 4.320 0.002 0.000 0.197 178 K C -0.519 175.482 176.600 -0.999 0.000 1.043 178 K CA 0.828 56.738 56.287 -0.628 0.000 0.997 178 K CB -0.217 31.839 32.500 -0.740 0.000 0.807 178 K HN 0.828 nan 8.250 nan 0.000 0.497 179 Y N 1.463 121.623 120.300 -0.232 0.000 2.402 179 Y HA 0.295 4.846 4.550 0.001 0.000 0.332 179 Y C -0.576 175.270 175.900 -0.091 0.000 0.960 179 Y CA -1.639 56.331 58.100 -0.217 0.000 1.228 179 Y CB 0.524 38.933 38.460 -0.084 0.000 1.120 179 Y HN -0.128 nan 8.280 nan 0.000 0.491 180 Y N 0.778 121.158 120.300 0.134 0.000 2.308 180 Y HA 0.496 5.047 4.550 0.002 0.000 0.329 180 Y C 0.800 176.753 175.900 0.088 0.000 1.111 180 Y CA -1.500 56.658 58.100 0.097 0.000 1.179 180 Y CB 1.012 39.511 38.460 0.065 0.000 1.201 180 Y HN 0.535 nan 8.280 nan 0.000 0.483 181 S N -0.581 115.253 115.700 0.222 0.000 2.758 181 S HA 0.255 4.726 4.470 0.002 0.000 0.292 181 S C 1.155 175.779 174.600 0.040 0.000 1.131 181 S CA -0.075 58.190 58.200 0.108 0.000 0.997 181 S CB 0.960 64.211 63.200 0.084 0.000 1.111 181 S HN 0.752 nan 8.310 nan 0.000 0.552 182 T N -1.922 112.574 114.554 -0.097 0.000 2.929 182 T HA -0.019 4.332 4.350 0.002 0.000 0.271 182 T C 1.922 176.541 174.700 -0.136 0.000 1.085 182 T CA 1.034 62.911 62.100 -0.372 0.000 1.125 182 T CB -1.045 67.373 68.868 -0.750 0.000 0.874 182 T HN 0.930 nan 8.240 nan 0.000 0.494 183 A N 1.963 124.787 122.820 0.007 0.000 2.024 183 A HA 0.024 4.345 4.320 0.002 0.000 0.220 183 A C 2.692 180.370 177.584 0.156 0.000 1.164 183 A CA 1.745 53.842 52.037 0.100 0.000 0.643 183 A CB -1.180 17.876 19.000 0.092 0.000 0.806 183 A HN 0.841 nan 8.150 nan 0.000 0.451 184 V N -1.795 118.194 119.914 0.125 0.000 2.407 184 V HA -0.235 3.886 4.120 0.002 0.000 0.248 184 V C 1.703 177.916 176.094 0.198 0.000 1.055 184 V CA 2.506 64.884 62.300 0.130 0.000 1.049 184 V CB -0.817 31.028 31.823 0.036 0.000 0.662 184 V HN 0.433 nan 8.190 nan 0.000 0.455 185 D N 0.399 120.921 120.400 0.204 0.000 2.183 185 D HA -0.017 4.624 4.640 0.002 0.000 0.203 185 D C 2.253 178.694 176.300 0.235 0.000 0.969 185 D CA 1.287 55.423 54.000 0.227 0.000 0.842 185 D CB -0.086 40.915 40.800 0.335 0.000 0.957 185 D HN 0.419 nan 8.370 nan 0.000 0.484 186 I N 0.610 121.336 120.570 0.261 0.000 2.226 186 I HA -0.223 3.948 4.170 0.002 0.000 0.245 186 I C 2.376 178.621 176.117 0.212 0.000 1.100 186 I CA 0.793 62.220 61.300 0.212 0.000 1.374 186 I CB -0.974 37.144 38.000 0.196 0.000 1.057 186 I HN 0.272 nan 8.210 nan 0.000 0.413 187 W N 2.173 123.532 121.300 0.098 0.000 2.333 187 W HA -0.242 4.418 4.660 0.002 0.000 0.316 187 W C 2.610 179.217 176.519 0.147 0.000 1.215 187 W CA 2.015 59.425 57.345 0.108 0.000 1.278 187 W CB -0.471 29.046 29.460 0.096 0.000 1.154 187 W HN 0.095 nan 8.180 nan 0.000 0.486 188 S N 1.340 117.274 115.700 0.390 0.000 2.359 188 S HA -0.254 4.217 4.470 0.002 0.000 0.224 188 S C 1.719 176.403 174.600 0.140 0.000 1.035 188 S CA 1.703 60.088 58.200 0.308 0.000 1.018 188 S CB -0.976 62.361 63.200 0.227 0.000 0.876 188 S HN 0.254 nan 8.310 nan 0.000 0.448 189 L N 2.030 123.307 121.223 0.090 0.000 2.083 189 L HA 0.043 4.384 4.340 0.002 0.000 0.209 189 L C 2.241 179.161 176.870 0.084 0.000 1.083 189 L CA 1.824 56.698 54.840 0.056 0.000 0.752 189 L CB -1.328 40.761 42.059 0.050 0.000 0.899 189 L HN 0.313 nan 8.230 nan 0.000 0.433 190 G N -1.515 107.310 108.800 0.041 0.000 2.418 190 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 190 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 190 G C 1.621 176.497 174.900 -0.040 0.000 1.158 190 G CA 0.932 46.043 45.100 0.019 0.000 0.771 190 G HN 0.513 nan 8.290 nan 0.000 0.545 191 C N 0.330 119.578 119.300 -0.087 0.000 2.429 191 C HA 0.029 4.490 4.460 0.002 0.000 0.277 191 C C 2.842 177.902 174.990 0.117 0.000 1.262 191 C CA 0.498 59.502 59.018 -0.024 0.000 1.733 191 C CB -0.942 26.904 27.740 0.176 0.000 2.010 191 C HN 0.478 nan 8.230 nan 0.000 0.483 192 I N -0.004 120.663 120.570 0.161 0.000 2.252 192 I HA -0.183 3.988 4.170 0.002 0.000 0.245 192 I C 2.404 178.621 176.117 0.167 0.000 1.102 192 I CA 1.407 62.780 61.300 0.120 0.000 1.385 192 I CB -0.548 37.444 38.000 -0.015 0.000 1.064 192 I HN 0.249 nan 8.210 nan 0.000 0.414 193 F N 2.240 122.191 119.950 0.001 0.000 2.095 193 F HA -0.251 4.277 4.527 0.002 0.000 0.298 193 F C 2.447 178.228 175.800 -0.031 0.000 1.104 193 F CA 1.371 59.374 58.000 0.004 0.000 1.232 193 F CB -0.848 38.139 39.000 -0.022 0.000 0.987 193 F HN 0.028 nan 8.300 nan 0.000 0.475 194 A N -0.154 122.536 122.820 -0.217 0.000 1.902 194 A HA -0.240 4.081 4.320 0.002 0.000 0.217 194 A C 2.303 179.757 177.584 -0.216 0.000 1.181 194 A CA 1.776 53.595 52.037 -0.364 0.000 0.623 194 A CB -1.052 17.717 19.000 -0.385 0.000 0.818 194 A HN 0.576 nan 8.150 nan 0.000 0.443 195 E N -0.785 119.362 120.200 -0.089 0.000 2.106 195 E HA -0.158 4.193 4.350 0.002 0.000 0.192 195 E C 2.069 178.678 176.600 0.015 0.000 0.984 195 E CA 1.165 57.551 56.400 -0.022 0.000 0.806 195 E CB -0.168 29.585 29.700 0.089 0.000 0.750 195 E HN 0.662 nan 8.360 nan 0.000 0.458 196 M N -0.112 119.529 119.600 0.068 0.000 2.132 196 M HA -0.158 4.323 4.480 0.002 0.000 0.263 196 M C 2.291 178.628 176.300 0.061 0.000 1.065 196 M CA 1.000 56.369 55.300 0.115 0.000 1.122 196 M CB 0.004 32.738 32.600 0.222 0.000 1.365 196 M HN 0.086 nan 8.290 nan 0.000 0.411 197 V N 0.144 120.057 119.914 -0.003 0.000 2.270 197 V HA -0.225 3.896 4.120 0.002 0.000 0.245 197 V C 2.559 178.609 176.094 -0.073 0.000 1.043 197 V CA 2.367 64.634 62.300 -0.054 0.000 1.014 197 V CB -1.176 30.533 31.823 -0.189 0.000 0.645 197 V HN 0.627 nan 8.190 nan 0.000 0.447 198 T N -2.811 111.678 114.554 -0.107 0.000 3.067 198 T HA 0.002 4.353 4.350 0.002 0.000 0.257 198 T C 1.096 175.751 174.700 -0.076 0.000 1.105 198 T CA 0.409 62.445 62.100 -0.108 0.000 1.104 198 T CB -0.130 68.644 68.868 -0.157 0.000 0.925 198 T HN 0.516 nan 8.240 nan 0.000 0.498 199 R N -0.144 120.327 120.500 -0.050 0.000 3.776 199 R HA -0.114 4.227 4.340 0.002 0.000 0.312 199 R C 0.025 176.303 176.300 -0.038 0.000 1.181 199 R CA 0.677 56.760 56.100 -0.028 0.000 0.836 199 R CB -2.093 28.191 30.300 -0.028 0.000 1.324 199 R HN 0.533 nan 8.270 nan 0.000 0.501 200 R N 0.088 120.549 120.500 -0.065 0.000 2.626 200 R HA 0.590 4.931 4.340 0.002 0.000 0.274 200 R C -0.978 175.241 176.300 -0.134 0.000 1.031 200 R CA -0.007 56.036 56.100 -0.096 0.000 0.898 200 R CB 1.653 31.876 30.300 -0.128 0.000 1.222 200 R HN 0.172 nan 8.270 nan 0.000 0.455 201 A N 3.994 126.713 122.820 -0.169 0.000 2.540 201 A HA 0.067 4.388 4.320 0.002 0.000 0.239 201 A C 1.090 178.446 177.584 -0.380 0.000 1.061 201 A CA -0.107 51.777 52.037 -0.255 0.000 0.758 201 A CB 0.244 18.911 19.000 -0.555 0.000 0.991 201 A HN 0.900 nan 8.150 nan 0.000 0.502 202 L N 1.089 122.056 121.223 -0.427 0.000 1.988 202 L HA 0.015 4.355 4.340 0.002 0.000 0.207 202 L C -0.005 176.405 176.870 -0.766 0.000 1.071 202 L CA 1.370 55.783 54.840 -0.711 0.000 0.744 202 L CB -0.113 41.362 42.059 -0.972 0.000 0.893 202 L HN 0.751 nan 8.230 nan 0.000 0.433 203 F N 0.217 119.973 119.950 -0.323 0.000 2.550 203 F HA 0.320 4.848 4.527 0.001 0.000 0.348 203 F C -2.093 173.353 175.800 -0.589 0.000 1.219 203 F CA -2.817 54.987 58.000 -0.327 0.000 1.203 203 F CB 0.192 39.107 39.000 -0.140 0.000 1.436 203 F HN -0.047 nan 8.300 nan 0.000 0.541 204 P HA 0.149 nan 4.420 nan 0.000 0.225 204 P C 0.645 177.544 177.300 -0.669 0.000 1.813 204 P CA 0.190 62.338 63.100 -1.587 0.000 1.013 204 P CB 0.304 31.066 31.700 -1.563 0.000 1.961 205 G N 2.103 110.753 108.800 -0.250 0.000 2.491 205 G HA2 0.127 4.088 3.960 0.002 0.000 0.242 205 G HA3 0.127 4.088 3.960 0.002 0.000 0.242 205 G C 0.469 175.491 174.900 0.202 0.000 1.266 205 G CA -0.320 44.791 45.100 0.018 0.000 0.844 205 G HN 0.353 nan 8.290 nan 0.000 0.571 206 D N -1.598 118.861 120.400 0.098 0.000 2.479 206 D HA 0.163 4.804 4.640 0.002 0.000 0.218 206 D C 0.523 176.845 176.300 0.038 0.000 1.177 206 D CA 0.238 54.301 54.000 0.105 0.000 0.830 206 D CB 0.136 40.988 40.800 0.087 0.000 1.014 206 D HN 0.534 nan 8.370 nan 0.000 0.503 207 S N -1.750 113.953 115.700 0.005 0.000 2.595 207 S HA 0.241 4.712 4.470 0.002 0.000 0.270 207 S C 0.415 174.972 174.600 -0.072 0.000 1.145 207 S CA -0.791 57.388 58.200 -0.035 0.000 0.825 207 S CB 1.332 64.500 63.200 -0.054 0.000 1.107 207 S HN -0.138 nan 8.310 nan 0.000 0.461 208 E N 0.055 120.202 120.200 -0.087 0.000 2.085 208 E HA -0.133 4.218 4.350 0.002 0.000 0.194 208 E C 1.567 178.032 176.600 -0.225 0.000 0.994 208 E CA 1.563 57.892 56.400 -0.120 0.000 0.801 208 E CB -0.238 29.408 29.700 -0.089 0.000 0.743 208 E HN 0.578 nan 8.360 nan 0.000 0.453 209 I N 1.371 121.771 120.570 -0.283 0.000 2.315 209 I HA -0.220 3.951 4.170 0.002 0.000 0.248 209 I C 1.876 177.638 176.117 -0.592 0.000 1.117 209 I CA 1.431 62.407 61.300 -0.541 0.000 1.404 209 I CB -0.045 37.624 38.000 -0.551 0.000 1.071 209 I HN -0.009 nan 8.210 nan 0.000 0.419 210 D N -0.656 119.560 120.400 -0.307 0.000 2.117 210 D HA -0.267 4.374 4.640 0.002 0.000 0.197 210 D C 2.146 178.339 176.300 -0.180 0.000 0.987 210 D CA 1.171 55.060 54.000 -0.184 0.000 0.829 210 D CB -0.020 40.727 40.800 -0.087 0.000 0.961 210 D HN 0.315 nan 8.370 nan 0.000 0.460 211 Q N -0.240 119.454 119.800 -0.176 0.000 2.050 211 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 211 Q C 2.053 177.892 176.000 -0.268 0.000 0.980 211 Q CA 1.174 56.887 55.803 -0.151 0.000 0.840 211 Q CB -0.615 28.076 28.738 -0.079 0.000 0.898 211 Q HN 0.392 nan 8.270 nan 0.000 0.424 212 L N -0.571 120.421 121.223 -0.385 0.000 2.017 212 L HA -0.107 4.234 4.340 0.002 0.000 0.208 212 L C 1.864 178.292 176.870 -0.737 0.000 1.073 212 L CA 1.631 56.098 54.840 -0.623 0.000 0.745 212 L CB -0.558 41.060 42.059 -0.736 0.000 0.894 212 L HN 0.256 nan 8.230 nan 0.000 0.432 213 F N -0.111 119.457 119.950 -0.636 0.000 2.293 213 F HA -0.056 4.472 4.527 0.002 0.000 0.300 213 F C 2.623 178.118 175.800 -0.509 0.000 1.086 213 F CA 0.835 58.544 58.000 -0.486 0.000 1.375 213 F CB -0.973 37.915 39.000 -0.186 0.000 1.045 213 F HN 0.122 nan 8.300 nan 0.000 0.516 214 R N 0.090 120.460 120.500 -0.217 0.000 2.075 214 R HA -0.094 4.247 4.340 0.002 0.000 0.232 214 R C 2.265 178.409 176.300 -0.260 0.000 1.126 214 R CA 1.228 57.209 56.100 -0.199 0.000 0.963 214 R CB -0.410 29.832 30.300 -0.096 0.000 0.858 214 R HN 0.240 nan 8.270 nan 0.000 0.435 215 I N 0.095 120.380 120.570 -0.476 0.000 2.179 215 I HA -0.287 3.884 4.170 0.002 0.000 0.242 215 I C 1.820 177.981 176.117 0.072 0.000 1.088 215 I CA 1.180 62.114 61.300 -0.611 0.000 1.357 215 I CB -0.298 37.473 38.000 -0.381 0.000 1.051 215 I HN 0.043 nan 8.210 nan 0.000 0.409 216 F N 1.350 121.285 119.950 -0.025 0.000 2.095 216 F HA -0.172 4.355 4.527 0.001 0.000 0.298 216 F C 2.706 178.482 175.800 -0.040 0.000 1.104 216 F CA 1.273 59.345 58.000 0.120 0.000 1.232 216 F CB -1.278 37.864 39.000 0.236 0.000 0.987 216 F HN 0.005 nan 8.300 nan 0.000 0.475 217 R N -0.661 119.672 120.500 -0.277 0.000 2.105 217 R HA -0.134 4.207 4.340 0.002 0.000 0.239 217 R C 2.074 178.302 176.300 -0.119 0.000 1.135 217 R CA 1.977 57.768 56.100 -0.514 0.000 0.967 217 R CB -0.712 29.154 30.300 -0.723 0.000 0.861 217 R HN 0.254 nan 8.270 nan 0.000 0.442 218 T N 0.542 115.102 114.554 0.009 0.000 2.866 218 T HA 0.017 4.368 4.350 0.002 0.000 0.250 218 T C 1.353 176.128 174.700 0.125 0.000 1.033 218 T CA 0.580 62.725 62.100 0.075 0.000 1.145 218 T CB 0.053 69.045 68.868 0.207 0.000 0.866 218 T HN -0.019 nan 8.240 nan 0.000 0.434 219 L N 0.673 122.020 121.223 0.207 0.000 2.558 219 L HA 0.392 4.733 4.340 0.002 0.000 0.225 219 L C 1.328 178.417 176.870 0.364 0.000 1.128 219 L CA 0.525 55.523 54.840 0.263 0.000 0.868 219 L CB -1.403 40.759 42.059 0.172 0.000 1.006 219 L HN 0.512 nan 8.230 nan 0.000 0.454 220 G N -0.684 108.315 108.800 0.331 0.000 2.719 220 G HA2 -0.195 3.765 3.960 0.002 0.000 0.686 220 G HA3 -0.195 3.765 3.960 0.002 0.000 0.686 220 G C -0.116 174.916 174.900 0.221 0.000 1.201 220 G CA -0.549 44.724 45.100 0.290 0.000 0.768 220 G HN -0.013 nan 8.290 nan 0.000 0.629 221 T N 4.813 119.404 114.554 0.062 0.000 2.817 221 T HA 0.458 4.809 4.350 0.002 0.000 0.295 221 T C -1.221 173.254 174.700 -0.374 0.000 0.958 221 T CA 0.227 62.108 62.100 -0.366 0.000 1.157 221 T CB 1.021 69.766 68.868 -0.204 0.000 0.898 221 T HN 0.649 nan 8.240 nan 0.000 0.536 222 P HA 0.296 nan 4.420 nan 0.000 0.272 222 P C -0.903 176.275 177.300 -0.203 0.000 1.223 222 P CA -0.369 62.458 63.100 -0.455 0.000 0.784 222 P CB 0.787 32.070 31.700 -0.695 0.000 0.923 223 D N -0.445 119.896 120.400 -0.097 0.000 2.732 223 D HA 0.162 4.803 4.640 0.002 0.000 0.292 223 D C 0.729 176.990 176.300 -0.064 0.000 1.135 223 D CA -0.613 53.336 54.000 -0.084 0.000 1.071 223 D CB 0.149 40.925 40.800 -0.040 0.000 1.457 223 D HN 0.102 nan 8.370 nan 0.000 0.547 224 E N -0.430 119.720 120.200 -0.083 0.000 2.333 224 E HA -0.040 4.311 4.350 0.002 0.000 0.198 224 E C 1.910 178.512 176.600 0.004 0.000 1.007 224 E CA 0.467 56.832 56.400 -0.058 0.000 0.845 224 E CB -0.101 29.553 29.700 -0.076 0.000 0.766 224 E HN 0.354 nan 8.360 nan 0.000 0.507 225 V N 1.009 120.932 119.914 0.014 0.000 2.244 225 V HA -0.203 3.918 4.120 0.002 0.000 0.244 225 V C 2.608 178.739 176.094 0.062 0.000 1.042 225 V CA 1.846 64.166 62.300 0.032 0.000 1.006 225 V CB -0.743 31.097 31.823 0.028 0.000 0.641 225 V HN 0.247 nan 8.190 nan 0.000 0.446 226 V N -4.385 115.583 119.914 0.091 0.000 2.788 226 V HA 0.023 4.143 4.120 0.002 0.000 0.251 226 V C 0.821 177.043 176.094 0.213 0.000 1.068 226 V CA 0.664 63.044 62.300 0.133 0.000 1.090 226 V CB -0.097 31.830 31.823 0.172 0.000 0.710 226 V HN 0.589 nan 8.190 nan 0.000 0.467 227 W N 2.625 123.914 121.300 -0.018 0.000 2.481 227 W HA 0.622 5.283 4.660 0.001 0.000 0.285 227 W C -3.314 173.180 176.519 -0.041 0.000 1.017 227 W CA -3.475 53.862 57.345 -0.013 0.000 1.499 227 W CB 0.907 30.352 29.460 -0.025 0.000 1.381 227 W HN 0.116 nan 8.180 nan 0.000 0.390 228 P HA 0.235 nan 4.420 nan 0.000 0.263 228 P C 0.863 178.184 177.300 0.035 0.000 1.195 228 P CA 2.034 65.192 63.100 0.097 0.000 0.762 228 P CB 0.775 32.532 31.700 0.095 0.000 0.799 229 G N 1.988 110.723 108.800 -0.109 0.000 2.213 229 G HA2 -0.316 3.645 3.960 0.002 0.000 0.236 229 G HA3 -0.316 3.645 3.960 0.002 0.000 0.236 229 G C 1.029 175.694 174.900 -0.391 0.000 0.991 229 G CA 0.135 45.126 45.100 -0.182 0.000 0.629 229 G HN 0.493 nan 8.290 nan 0.000 0.517 230 V N 1.927 121.452 119.914 -0.648 0.000 2.324 230 V HA -0.192 3.929 4.120 0.002 0.000 0.250 230 V C 3.128 178.712 176.094 -0.850 0.000 1.060 230 V CA 4.160 65.889 62.300 -0.952 0.000 1.042 230 V CB -0.632 30.507 31.823 -1.140 0.000 0.650 230 V HN 1.191 nan 8.190 nan 0.000 0.450 231 T N -3.372 110.654 114.554 -0.880 0.000 3.007 231 T HA -0.083 4.268 4.350 0.002 0.000 0.270 231 T C 1.634 176.050 174.700 -0.473 0.000 1.107 231 T CA 1.556 63.008 62.100 -1.081 0.000 1.118 231 T CB -0.296 68.162 68.868 -0.683 0.000 0.889 231 T HN 0.475 nan 8.240 nan 0.000 0.506 232 S N 0.554 116.061 115.700 -0.322 0.000 2.535 232 S HA 0.399 4.870 4.470 0.002 0.000 0.214 232 S C 0.689 175.227 174.600 -0.103 0.000 0.980 232 S CA -0.308 57.798 58.200 -0.157 0.000 0.907 232 S CB -0.289 62.836 63.200 -0.126 0.000 0.790 232 S HN 0.522 nan 8.310 nan 0.000 0.510 233 M N 1.994 121.514 119.600 -0.133 0.000 2.248 233 M HA 0.124 4.605 4.480 0.002 0.000 0.337 233 M C -1.578 174.740 176.300 0.029 0.000 1.121 233 M CA -1.636 53.632 55.300 -0.053 0.000 1.155 233 M CB -0.025 32.516 32.600 -0.099 0.000 1.514 233 M HN -0.116 nan 8.290 nan 0.000 0.452 234 P HA -0.194 nan 4.420 nan 0.000 0.215 234 P C 0.214 177.546 177.300 0.052 0.000 1.163 234 P CA 1.480 64.602 63.100 0.036 0.000 0.894 234 P CB 0.113 31.829 31.700 0.028 0.000 0.791 235 D N -3.175 117.277 120.400 0.087 0.000 2.328 235 D HA 0.007 4.648 4.640 0.002 0.000 0.221 235 D C 0.263 176.652 176.300 0.147 0.000 1.072 235 D CA -0.117 53.944 54.000 0.102 0.000 0.850 235 D CB -0.609 40.258 40.800 0.110 0.000 0.922 235 D HN 0.242 nan 8.370 nan 0.000 0.516 236 Y N 2.363 122.676 120.300 0.022 0.000 2.425 236 Y HA 0.115 4.666 4.550 0.001 0.000 0.331 236 Y C 0.059 175.727 175.900 -0.387 0.000 1.157 236 Y CA -0.067 58.000 58.100 -0.054 0.000 1.372 236 Y CB 0.491 38.921 38.460 -0.051 0.000 1.253 236 Y HN -0.349 nan 8.280 nan 0.000 0.536 237 K N 7.583 126.890 120.400 -1.822 0.000 2.426 237 K HA 0.267 4.588 4.320 0.002 0.000 0.254 237 K C -2.436 173.359 176.600 -1.342 0.000 0.936 237 K CA -1.897 53.611 56.287 -1.298 0.000 0.801 237 K CB 1.726 33.608 32.500 -1.030 0.000 1.139 237 K HN 0.380 nan 8.250 nan 0.000 0.424 238 P HA -0.150 nan 4.420 nan 0.000 0.225 238 P C 1.005 178.169 177.300 -0.228 0.000 1.148 238 P CA 1.056 64.016 63.100 -0.234 0.000 0.779 238 P CB 0.227 31.892 31.700 -0.060 0.000 0.780 239 S N -2.308 113.228 115.700 -0.272 0.000 2.607 239 S HA -0.023 4.448 4.470 0.002 0.000 0.224 239 S C 0.611 175.188 174.600 -0.039 0.000 0.969 239 S CA -0.136 57.981 58.200 -0.139 0.000 0.927 239 S CB -1.170 61.968 63.200 -0.102 0.000 0.772 239 S HN -0.135 nan 8.310 nan 0.000 0.533 240 F N 3.808 123.681 119.950 -0.128 0.000 2.608 240 F HA 0.333 4.860 4.527 0.001 0.000 0.380 240 F C -1.938 173.696 175.800 -0.278 0.000 1.083 240 F CA -2.711 55.239 58.000 -0.084 0.000 1.266 240 F CB -0.862 38.157 39.000 0.033 0.000 1.076 240 F HN 0.074 nan 8.300 nan 0.000 0.574 241 P HA 0.014 nan 4.420 nan 0.000 0.267 241 P C -0.432 176.444 177.300 -0.707 0.000 1.200 241 P CA -0.275 62.361 63.100 -0.773 0.000 0.772 241 P CB 0.503 31.303 31.700 -1.500 0.000 0.855 242 K N 3.485 123.562 120.400 -0.538 0.000 2.300 242 K HA 0.151 4.472 4.320 0.002 0.000 0.264 242 K C -0.867 175.580 176.600 -0.255 0.000 1.083 242 K CA -0.362 55.755 56.287 -0.283 0.000 0.958 242 K CB 0.265 32.672 32.500 -0.154 0.000 1.318 242 K HN 0.487 nan 8.250 nan 0.000 0.448 243 W N 1.548 122.829 121.300 -0.032 0.000 2.449 243 W HA 0.378 5.039 4.660 0.001 0.000 0.331 243 W C 0.294 176.825 176.519 0.020 0.000 1.119 243 W CA -0.997 56.348 57.345 -0.000 0.000 1.240 243 W CB 1.348 30.824 29.460 0.026 0.000 1.251 243 W HN 0.485 nan 8.180 nan 0.000 0.576 244 A N 3.140 126.124 122.820 0.274 0.000 2.316 244 A HA 0.426 4.747 4.320 0.002 0.000 0.284 244 A C 0.202 177.895 177.584 0.181 0.000 1.115 244 A CA -0.624 51.520 52.037 0.178 0.000 0.812 244 A CB 0.420 19.498 19.000 0.130 0.000 1.064 244 A HN 0.674 nan 8.150 nan 0.000 0.489 245 R N 1.537 122.135 120.500 0.163 0.000 2.442 245 R HA 0.132 4.473 4.340 0.002 0.000 0.291 245 R C -0.426 175.949 176.300 0.126 0.000 1.069 245 R CA -0.234 55.966 56.100 0.167 0.000 1.022 245 R CB 0.343 30.758 30.300 0.191 0.000 0.976 245 R HN 0.756 nan 8.270 nan 0.000 0.443 246 Q N 2.013 121.871 119.800 0.098 0.000 2.306 246 Q HA 0.053 4.394 4.340 0.002 0.000 0.241 246 Q C -0.568 175.472 176.000 0.066 0.000 0.948 246 Q CA -0.047 55.787 55.803 0.051 0.000 0.886 246 Q CB 0.904 29.638 28.738 -0.007 0.000 1.227 246 Q HN 0.629 nan 8.270 nan 0.000 0.457 247 D N 0.855 121.286 120.400 0.052 0.000 2.390 247 D HA -0.010 4.631 4.640 0.002 0.000 0.249 247 D C 0.471 176.807 176.300 0.061 0.000 1.144 247 D CA -0.008 54.042 54.000 0.083 0.000 0.880 247 D CB 0.503 41.337 40.800 0.057 0.000 1.182 247 D HN 0.369 nan 8.370 nan 0.000 0.451 248 F N 1.916 121.851 119.950 -0.025 0.000 2.250 248 F HA -0.248 4.280 4.527 0.001 0.000 0.301 248 F C 2.728 178.483 175.800 -0.075 0.000 1.077 248 F CA 1.390 59.355 58.000 -0.057 0.000 1.348 248 F CB -0.066 38.897 39.000 -0.062 0.000 1.040 248 F HN 0.415 nan 8.300 nan 0.000 0.509 249 S N -0.760 114.986 115.700 0.077 0.000 2.419 249 S HA -0.243 4.228 4.470 0.002 0.000 0.233 249 S C 2.016 176.587 174.600 -0.047 0.000 1.016 249 S CA 1.234 59.442 58.200 0.014 0.000 0.974 249 S CB -0.490 62.722 63.200 0.020 0.000 0.786 249 S HN 0.474 nan 8.310 nan 0.000 0.492 250 K N 0.673 121.030 120.400 -0.071 0.000 2.262 250 K HA 0.136 4.457 4.320 0.002 0.000 0.200 250 K C 1.787 178.284 176.600 -0.170 0.000 1.049 250 K CA 0.619 56.846 56.287 -0.100 0.000 0.979 250 K CB -0.058 32.395 32.500 -0.078 0.000 0.773 250 K HN 0.321 nan 8.250 nan 0.000 0.474 251 V N 1.070 120.827 119.914 -0.262 0.000 2.244 251 V HA -0.158 3.963 4.120 0.002 0.000 0.244 251 V C 1.423 177.309 176.094 -0.346 0.000 1.042 251 V CA 1.628 63.686 62.300 -0.402 0.000 1.006 251 V CB 0.061 31.420 31.823 -0.775 0.000 0.641 251 V HN 0.291 nan 8.190 nan 0.000 0.446 252 V N -1.485 118.253 119.914 -0.293 0.000 2.592 252 V HA 0.465 4.585 4.120 0.002 0.000 0.278 252 V C -2.549 173.445 176.094 -0.167 0.000 1.087 252 V CA -1.914 60.234 62.300 -0.252 0.000 1.282 252 V CB 0.077 31.709 31.823 -0.320 0.000 1.543 252 V HN 0.325 nan 8.190 nan 0.000 0.606 253 P HA 0.425 nan 4.420 nan 0.000 0.275 253 P C -2.450 174.802 177.300 -0.080 0.000 1.227 253 P CA -1.187 61.860 63.100 -0.088 0.000 0.781 253 P CB 1.123 32.778 31.700 -0.075 0.000 0.906 254 P HA 0.262 nan 4.420 nan 0.000 0.253 254 P C -0.256 177.030 177.300 -0.023 0.000 1.863 254 P CA -0.702 62.377 63.100 -0.035 0.000 1.145 254 P CB 0.022 31.708 31.700 -0.023 0.000 1.666 255 L N 2.219 123.415 121.223 -0.044 0.000 2.525 255 L HA 0.086 4.427 4.340 0.002 0.000 0.278 255 L C 0.417 177.287 176.870 0.001 0.000 1.218 255 L CA 0.205 55.028 54.840 -0.028 0.000 0.878 255 L CB -0.164 41.823 42.059 -0.120 0.000 1.127 255 L HN 0.128 nan 8.230 nan 0.000 0.492 256 D N 1.908 122.339 120.400 0.052 0.000 2.363 256 D HA -0.013 4.628 4.640 0.002 0.000 0.240 256 D C 0.830 177.155 176.300 0.043 0.000 1.236 256 D CA -0.095 53.940 54.000 0.059 0.000 0.927 256 D CB 0.423 41.282 40.800 0.097 0.000 1.150 256 D HN 0.639 nan 8.370 nan 0.000 0.458 257 E N -0.318 119.907 120.200 0.043 0.000 2.118 257 E HA -0.222 4.128 4.350 0.002 0.000 0.195 257 E C 1.088 177.716 176.600 0.045 0.000 0.992 257 E CA 1.517 57.936 56.400 0.031 0.000 0.804 257 E CB -0.299 29.418 29.700 0.029 0.000 0.741 257 E HN 0.484 nan 8.360 nan 0.000 0.458 258 D N -0.760 119.705 120.400 0.109 0.000 2.117 258 D HA -0.100 4.541 4.640 0.002 0.000 0.197 258 D C 1.823 178.126 176.300 0.005 0.000 0.987 258 D CA 1.485 55.607 54.000 0.203 0.000 0.829 258 D CB -0.590 40.405 40.800 0.325 0.000 0.961 258 D HN 0.388 nan 8.370 nan 0.000 0.460 259 G N 0.763 109.470 108.800 -0.154 0.000 2.402 259 G HA2 -0.253 3.708 3.960 0.002 0.000 0.216 259 G HA3 -0.253 3.708 3.960 0.002 0.000 0.216 259 G C 1.746 176.449 174.900 -0.329 0.000 1.162 259 G CA 0.266 44.995 45.100 -0.617 0.000 0.777 259 G HN 0.211 nan 8.290 nan 0.000 0.539 260 R N 0.237 120.635 120.500 -0.169 0.000 2.096 260 R HA -0.032 4.309 4.340 0.002 0.000 0.235 260 R C 2.901 179.063 176.300 -0.230 0.000 1.127 260 R CA 1.308 57.340 56.100 -0.114 0.000 0.968 260 R CB -0.460 29.834 30.300 -0.011 0.000 0.861 260 R HN 0.414 nan 8.270 nan 0.000 0.440 261 S N 1.039 116.638 115.700 -0.169 0.000 2.356 261 S HA -0.130 4.341 4.470 0.002 0.000 0.223 261 S C 1.918 176.377 174.600 -0.235 0.000 1.032 261 S CA 1.038 59.159 58.200 -0.133 0.000 1.005 261 S CB -0.147 63.109 63.200 0.092 0.000 0.867 261 S HN 0.221 nan 8.310 nan 0.000 0.449 262 L N 1.410 122.353 121.223 -0.465 0.000 2.017 262 L HA 0.087 4.428 4.340 0.002 0.000 0.208 262 L C 2.206 178.894 176.870 -0.302 0.000 1.073 262 L CA 1.802 56.260 54.840 -0.638 0.000 0.745 262 L CB -1.030 40.451 42.059 -0.964 0.000 0.894 262 L HN 0.453 nan 8.230 nan 0.000 0.432 263 L N -0.407 120.713 121.223 -0.173 0.000 2.042 263 L HA -0.212 4.129 4.340 0.002 0.000 0.210 263 L C 2.771 179.526 176.870 -0.193 0.000 1.076 263 L CA 2.228 57.032 54.840 -0.060 0.000 0.749 263 L CB -0.943 41.099 42.059 -0.030 0.000 0.893 263 L HN 0.629 nan 8.230 nan 0.000 0.432 264 S N -1.487 113.914 115.700 -0.499 0.000 2.382 264 S HA -0.271 4.199 4.470 0.002 0.000 0.228 264 S C 1.877 176.086 174.600 -0.652 0.000 1.027 264 S CA 1.366 59.117 58.200 -0.748 0.000 0.991 264 S CB -0.721 61.881 63.200 -0.997 0.000 0.823 264 S HN 0.694 nan 8.310 nan 0.000 0.469 265 Q N 0.316 119.771 119.800 -0.576 0.000 2.172 265 Q HA 0.135 4.476 4.340 0.002 0.000 0.200 265 Q C 2.233 178.000 176.000 -0.388 0.000 0.964 265 Q CA 1.321 56.731 55.803 -0.654 0.000 0.855 265 Q CB -0.317 28.276 28.738 -0.242 0.000 0.918 265 Q HN 0.634 nan 8.270 nan 0.000 0.444 266 M N -0.345 119.122 119.600 -0.222 0.000 2.419 266 M HA -0.073 4.408 4.480 0.002 0.000 0.264 266 M C 0.626 176.878 176.300 -0.080 0.000 1.082 266 M CA 0.680 55.930 55.300 -0.084 0.000 1.119 266 M CB 0.352 32.925 32.600 -0.045 0.000 1.398 266 M HN 0.088 nan 8.290 nan 0.000 0.453 267 L N -0.890 120.227 121.223 -0.176 0.000 2.818 267 L HA 0.207 4.548 4.340 0.002 0.000 0.243 267 L C 0.017 176.939 176.870 0.087 0.000 1.185 267 L CA 0.117 54.841 54.840 -0.193 0.000 0.988 267 L CB -1.205 40.696 42.059 -0.263 0.000 1.292 267 L HN 0.151 nan 8.230 nan 0.000 0.519 268 H N -1.964 117.155 119.070 0.083 0.000 2.848 268 H HA -0.052 4.504 4.556 0.001 0.000 0.341 268 H C 0.555 175.911 175.328 0.046 0.000 1.060 268 H CA -0.034 56.045 56.048 0.051 0.000 1.444 268 H CB 0.974 30.750 29.762 0.024 0.000 1.446 268 H HN 0.058 nan 8.280 nan 0.000 0.583 269 Y N 0.786 121.149 120.300 0.104 0.000 2.145 269 Y HA -0.201 4.350 4.550 0.001 0.000 0.286 269 Y C 1.399 176.695 175.900 -1.006 0.000 1.145 269 Y CA 1.324 59.245 58.100 -0.298 0.000 1.148 269 Y CB -0.066 38.345 38.460 -0.082 0.000 0.981 269 Y HN 0.643 nan 8.280 nan 0.000 0.507 270 D N 0.522 120.572 120.400 -0.583 0.000 2.358 270 D HA 0.026 4.667 4.640 0.002 0.000 0.258 270 D C -1.979 174.127 176.300 -0.324 0.000 1.223 270 D CA -1.910 51.665 54.000 -0.708 0.000 0.886 270 D CB 1.215 41.859 40.800 -0.261 0.000 1.120 270 D HN 0.048 nan 8.370 nan 0.000 0.482 271 P HA -0.078 nan 4.420 nan 0.000 0.221 271 P C 0.508 177.819 177.300 0.018 0.000 1.145 271 P CA 0.939 64.010 63.100 -0.048 0.000 0.795 271 P CB 0.295 32.014 31.700 0.031 0.000 0.775 272 N N -1.022 117.688 118.700 0.016 0.000 2.409 272 N HA -0.029 4.712 4.740 0.002 0.000 0.179 272 N C 1.456 176.989 175.510 0.038 0.000 1.032 272 N CA 0.776 53.849 53.050 0.039 0.000 0.898 272 N CB -0.149 38.366 38.487 0.048 0.000 0.971 272 N HN 0.144 nan 8.380 nan 0.000 0.441 273 K N 0.119 120.531 120.400 0.020 0.000 2.211 273 K HA 0.097 4.418 4.320 0.002 0.000 0.201 273 K C 0.487 177.192 176.600 0.175 0.000 1.052 273 K CA -0.065 56.242 56.287 0.034 0.000 0.973 273 K CB 0.290 32.724 32.500 -0.109 0.000 0.766 273 K HN 0.049 nan 8.250 nan 0.000 0.466 274 R N 2.274 122.879 120.500 0.175 0.000 2.504 274 R HA 0.005 4.346 4.340 0.002 0.000 0.291 274 R C -0.019 176.372 176.300 0.152 0.000 0.974 274 R CA 0.011 56.231 56.100 0.201 0.000 1.077 274 R CB 0.075 30.470 30.300 0.159 0.000 0.926 274 R HN 0.125 nan 8.270 nan 0.000 0.407 275 I N 3.582 124.228 120.570 0.127 0.000 2.815 275 I HA -0.127 4.044 4.170 0.002 0.000 0.291 275 I C 0.426 176.611 176.117 0.113 0.000 1.209 275 I CA 0.648 62.013 61.300 0.110 0.000 1.431 275 I CB 0.658 38.708 38.000 0.084 0.000 1.351 275 I HN 0.799 nan 8.210 nan 0.000 0.585 276 S N 5.779 121.546 115.700 0.112 0.000 2.632 276 S HA 0.415 4.886 4.470 0.002 0.000 0.267 276 S C 1.043 175.715 174.600 0.121 0.000 1.276 276 S CA -0.237 58.036 58.200 0.121 0.000 0.998 276 S CB 1.672 64.933 63.200 0.101 0.000 0.953 276 S HN 0.797 nan 8.310 nan 0.000 0.547 277 A N 1.454 124.356 122.820 0.137 0.000 1.933 277 A HA -0.079 4.242 4.320 0.002 0.000 0.218 277 A C 2.215 179.819 177.584 0.034 0.000 1.175 277 A CA 1.487 53.566 52.037 0.070 0.000 0.628 277 A CB -0.826 18.187 19.000 0.021 0.000 0.814 277 A HN 0.889 nan 8.150 nan 0.000 0.444 278 K N -0.614 119.813 120.400 0.045 0.000 2.026 278 K HA -0.111 4.210 4.320 0.002 0.000 0.208 278 K C 2.292 178.930 176.600 0.063 0.000 1.048 278 K CA 1.244 57.550 56.287 0.032 0.000 0.929 278 K CB -0.287 32.233 32.500 0.033 0.000 0.713 278 K HN 0.448 nan 8.250 nan 0.000 0.439 279 A N 0.989 123.862 122.820 0.088 0.000 1.968 279 A HA -0.037 4.284 4.320 0.002 0.000 0.217 279 A C 2.253 179.940 177.584 0.171 0.000 1.169 279 A CA 1.576 53.683 52.037 0.116 0.000 0.638 279 A CB -0.455 18.611 19.000 0.109 0.000 0.812 279 A HN 0.362 nan 8.150 nan 0.000 0.446 280 A N 0.033 122.956 122.820 0.172 0.000 1.933 280 A HA -0.075 4.245 4.320 0.002 0.000 0.218 280 A C 2.076 179.887 177.584 0.379 0.000 1.175 280 A CA 1.471 53.662 52.037 0.256 0.000 0.628 280 A CB -0.624 18.489 19.000 0.188 0.000 0.814 280 A HN 0.478 nan 8.150 nan 0.000 0.444 281 L N -1.041 120.292 121.223 0.185 0.000 2.191 281 L HA -0.183 4.158 4.340 0.002 0.000 0.212 281 L C 2.732 179.804 176.870 0.337 0.000 1.103 281 L CA 0.940 55.858 54.840 0.129 0.000 0.769 281 L CB -0.323 41.689 42.059 -0.079 0.000 0.908 281 L HN 0.449 nan 8.230 nan 0.000 0.438 282 A N -2.378 120.615 122.820 0.287 0.000 2.218 282 A HA -0.051 4.270 4.320 0.002 0.000 0.209 282 A C 0.995 178.744 177.584 0.275 0.000 1.168 282 A CA -0.134 52.049 52.037 0.244 0.000 0.804 282 A CB -0.528 18.562 19.000 0.151 0.000 0.834 282 A HN 0.310 nan 8.150 nan 0.000 0.482 283 H N 0.841 120.088 119.070 0.295 0.000 2.928 283 H HA 0.059 4.616 4.556 0.001 0.000 0.338 283 H C -1.715 173.710 175.328 0.161 0.000 1.047 283 H CA -0.960 55.209 56.048 0.203 0.000 1.435 283 H CB 1.050 30.916 29.762 0.175 0.000 1.428 283 H HN 0.018 nan 8.280 nan 0.000 0.590 284 P HA -0.186 nan 4.420 nan 0.000 0.220 284 P C 1.356 178.724 177.300 0.113 0.000 1.144 284 P CA 0.852 63.932 63.100 -0.032 0.000 0.800 284 P CB -0.220 31.397 31.700 -0.138 0.000 0.772 285 F N -0.425 119.596 119.950 0.119 0.000 2.202 285 F HA -0.154 4.374 4.527 0.001 0.000 0.301 285 F C 1.441 177.024 175.800 -0.362 0.000 1.082 285 F CA 1.340 59.227 58.000 -0.188 0.000 1.313 285 F CB -0.651 38.071 39.000 -0.463 0.000 1.024 285 F HN -0.176 nan 8.300 nan 0.000 0.495 286 F N -0.170 119.815 119.950 0.058 0.000 2.797 286 F HA 0.077 4.605 4.527 0.002 0.000 0.302 286 F C 2.187 177.850 175.800 -0.229 0.000 1.130 286 F CA 0.269 58.159 58.000 -0.183 0.000 1.387 286 F CB -1.097 37.860 39.000 -0.072 0.000 1.107 286 F HN 0.004 nan 8.300 nan 0.000 0.577 287 Q N 1.419 121.202 119.800 -0.027 0.000 2.096 287 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 287 Q C 1.302 177.244 176.000 -0.096 0.000 0.982 287 Q CA 2.045 57.821 55.803 -0.045 0.000 0.850 287 Q CB -0.262 28.458 28.738 -0.030 0.000 0.901 287 Q HN 0.431 nan 8.270 nan 0.000 0.422 288 D N -1.272 119.042 120.400 -0.144 0.000 2.463 288 D HA 0.054 4.695 4.640 0.002 0.000 0.224 288 D C -0.467 175.721 176.300 -0.186 0.000 1.174 288 D CA -0.253 53.660 54.000 -0.146 0.000 0.829 288 D CB -0.310 40.414 40.800 -0.127 0.000 0.993 288 D HN -0.001 nan 8.370 nan 0.000 0.497 289 V N 1.327 121.094 119.914 -0.245 0.000 2.763 289 V HA 0.302 4.423 4.120 0.002 0.000 0.306 289 V C 1.191 177.159 176.094 -0.210 0.000 1.059 289 V CA 0.497 62.624 62.300 -0.289 0.000 1.138 289 V CB 0.663 32.150 31.823 -0.561 0.000 0.940 289 V HN 0.566 nan 8.190 nan 0.000 0.489 290 T N 1.357 115.822 114.554 -0.149 0.000 2.742 290 T HA 0.545 4.896 4.350 0.002 0.000 0.282 290 T C -0.590 174.075 174.700 -0.058 0.000 1.025 290 T CA -0.959 61.086 62.100 -0.091 0.000 1.020 290 T CB 2.059 70.883 68.868 -0.073 0.000 1.317 290 T HN 0.501 nan 8.240 nan 0.000 0.538 291 K N 2.236 122.617 120.400 -0.031 0.000 2.606 291 K HA 0.382 4.703 4.320 0.002 0.000 0.196 291 K C -2.480 174.109 176.600 -0.018 0.000 1.048 291 K CA -1.724 54.558 56.287 -0.008 0.000 1.017 291 K CB 0.483 32.993 32.500 0.017 0.000 1.413 291 K HN 0.500 nan 8.250 nan 0.000 0.568 292 P HA 0.113 nan 4.420 nan 0.000 0.276 292 P C -0.444 176.838 177.300 -0.030 0.000 1.261 292 P CA -0.634 62.446 63.100 -0.034 0.000 0.800 292 P CB 0.891 32.564 31.700 -0.045 0.000 1.066 293 V N -2.175 117.736 119.914 -0.005 0.000 2.547 293 V HA 0.684 4.805 4.120 0.002 0.000 0.299 293 V C -2.376 173.736 176.094 0.031 0.000 1.040 293 V CA -2.040 60.265 62.300 0.008 0.000 0.913 293 V CB 0.727 32.561 31.823 0.019 0.000 0.992 293 V HN 0.479 nan 8.190 nan 0.000 0.449 294 P HA 0.388 nan 4.420 nan 0.000 0.278 294 P C -0.754 176.639 177.300 0.154 0.000 1.258 294 P CA -0.270 62.883 63.100 0.089 0.000 0.811 294 P CB 0.317 31.936 31.700 -0.134 0.000 1.063 295 H N -0.251 118.938 119.070 0.199 0.000 2.638 295 H HA 0.454 5.011 4.556 0.002 0.000 0.232 295 H C -0.095 175.332 175.328 0.165 0.000 1.756 295 H CA -0.876 55.258 56.048 0.143 0.000 1.234 295 H CB -1.453 28.373 29.762 0.106 0.000 1.616 295 H HN 0.111 nan 8.280 nan 0.000 0.510 296 L N -0.763 120.486 121.223 0.042 0.000 2.331 296 L HA 0.504 4.844 4.340 0.002 0.000 0.278 296 L C 0.437 177.334 176.870 0.046 0.000 1.106 296 L CA -1.011 53.848 54.840 0.033 0.000 0.824 296 L CB 0.773 42.853 42.059 0.034 0.000 1.142 296 L HN 0.196 nan 8.230 nan 0.000 0.443 297 R N 3.619 124.151 120.500 0.053 0.000 2.265 297 R HA 0.669 5.010 4.340 0.002 0.000 0.328 297 R C -1.077 175.251 176.300 0.046 0.000 0.969 297 R CA -0.286 55.845 56.100 0.051 0.000 0.832 297 R CB 0.491 30.831 30.300 0.066 0.000 1.139 297 R HN 0.788 nan 8.270 nan 0.000 0.457 298 L N 0.000 121.240 121.223 0.028 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.865 54.840 0.041 0.000 0.813 298 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502