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 2yzh_1_C DATA FIRST_RESID -2 DATA SEQUENCE GHXMARTVNL KGNPVTLVGP ELKVGDRAPE AVVVTKDLQE KIVGGAKDVV DATA SEQUENCE QVIITVPSLD TPVCETETKK FNEIMAGMEG VDVTVVSMDL PFAQKRFCES DATA SEQUENCE FNIQNVTVAS DFRYRDMEKY GVLIGEGALK GILARAVFII DKEGKVAYVQ DATA SEQUENCE LVPEITEEPN YDEVVNKVKE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.869 174.900 -0.052 0.000 0.946 -2 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 2 A N 0.232 123.073 122.820 0.034 0.000 2.588 2 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 2 A C -0.353 177.251 177.584 0.033 0.000 1.136 2 A CA -0.575 51.485 52.037 0.037 0.000 0.681 2 A CB 1.583 20.600 19.000 0.028 0.000 1.282 2 A HN 0.830 nan 8.150 nan 0.000 0.421 3 R N -0.244 120.272 120.500 0.028 0.000 2.334 3 R HA 0.208 4.548 4.340 -0.000 0.000 0.216 3 R C -0.102 176.211 176.300 0.022 0.000 0.905 3 R CA 1.010 57.125 56.100 0.025 0.000 1.064 3 R CB 0.345 30.657 30.300 0.020 0.000 1.046 3 R HN 0.842 nan 8.270 nan 0.000 0.508 4 T N -2.495 112.070 114.554 0.019 0.000 2.889 4 T HA 0.556 4.905 4.350 -0.000 0.000 0.315 4 T C -0.530 174.178 174.700 0.013 0.000 1.291 4 T CA -0.827 61.283 62.100 0.016 0.000 1.028 4 T CB 1.995 70.870 68.868 0.012 0.000 1.235 4 T HN -0.079 nan 8.240 nan 0.000 0.491 5 V N -0.387 119.534 119.914 0.011 0.000 3.130 5 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 5 V C -1.165 174.933 176.094 0.006 0.000 1.158 5 V CA -1.274 61.030 62.300 0.007 0.000 1.029 5 V CB 2.107 33.934 31.823 0.007 0.000 1.057 5 V HN 0.981 nan 8.190 nan 0.000 0.436 6 N N 1.540 120.242 118.700 0.003 0.000 2.456 6 N HA 0.683 5.423 4.740 -0.000 0.000 0.296 6 N C -1.206 174.306 175.510 0.005 0.000 1.102 6 N CA -0.304 52.748 53.050 0.004 0.000 0.924 6 N CB 2.156 40.644 38.487 0.002 0.000 1.186 6 N HN 0.810 nan 8.380 nan 0.000 0.492 7 L N 1.980 123.207 121.223 0.006 0.000 2.401 7 L HA 0.306 4.645 4.340 -0.000 0.000 0.263 7 L C -0.225 176.649 176.870 0.007 0.000 1.004 7 L CA -0.200 54.645 54.840 0.007 0.000 0.881 7 L CB -0.036 42.028 42.059 0.010 0.000 1.219 7 L HN 0.550 nan 8.230 nan 0.000 0.441 8 K N 4.142 124.546 120.400 0.006 0.000 3.125 8 K HA -0.200 4.120 4.320 -0.000 0.000 0.268 8 K C 0.975 177.578 176.600 0.005 0.000 1.078 8 K CA 0.606 56.897 56.287 0.006 0.000 0.775 8 K CB -1.740 30.764 32.500 0.007 0.000 1.253 8 K HN 1.231 nan 8.250 nan 0.000 0.486 9 G N -0.518 108.284 108.800 0.004 0.000 2.320 9 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.242 9 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.242 9 G C -0.060 174.842 174.900 0.003 0.000 1.033 9 G CA 0.310 45.412 45.100 0.003 0.000 0.620 9 G HN 0.365 nan 8.290 nan 0.000 0.517 10 N N 2.972 121.674 118.700 0.005 0.000 2.444 10 N HA 0.448 5.188 4.740 -0.000 0.000 0.271 10 N C -2.414 173.099 175.510 0.006 0.000 1.069 10 N CA -1.129 51.924 53.050 0.005 0.000 0.965 10 N CB 1.617 40.108 38.487 0.006 0.000 1.092 10 N HN 0.310 nan 8.380 nan 0.000 0.476 11 P HA 0.065 nan 4.420 nan 0.000 0.271 11 P C -0.545 176.760 177.300 0.008 0.000 1.216 11 P CA -0.296 62.808 63.100 0.007 0.000 0.776 11 P CB 0.885 32.589 31.700 0.006 0.000 0.881 12 V N -0.234 119.686 119.914 0.010 0.000 2.709 12 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 12 V C 0.187 176.290 176.094 0.014 0.000 1.062 12 V CA -0.838 61.469 62.300 0.012 0.000 0.901 12 V CB 1.193 33.024 31.823 0.013 0.000 1.003 12 V HN 0.659 nan 8.190 nan 0.000 0.425 13 T N 2.862 117.425 114.554 0.014 0.000 2.910 13 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 13 T C -0.148 174.564 174.700 0.020 0.000 1.015 13 T CA -0.518 61.592 62.100 0.016 0.000 1.094 13 T CB 1.034 69.910 68.868 0.014 0.000 0.968 13 T HN 0.686 nan 8.240 nan 0.000 0.521 14 L N 1.935 123.172 121.223 0.024 0.000 2.334 14 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 14 L C 0.022 176.908 176.870 0.028 0.000 1.020 14 L CA -1.559 53.300 54.840 0.030 0.000 0.812 14 L CB 1.788 43.871 42.059 0.039 0.000 1.264 14 L HN 0.463 nan 8.230 nan 0.000 0.439 15 V N 1.121 121.053 119.914 0.030 0.000 2.583 15 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 15 V C 0.943 177.051 176.094 0.024 0.000 1.051 15 V CA -0.305 62.010 62.300 0.024 0.000 1.010 15 V CB 1.180 33.018 31.823 0.025 0.000 0.988 15 V HN 0.910 nan 8.190 nan 0.000 0.478 16 G N 5.097 113.905 108.800 0.013 0.000 2.653 16 G HA2 0.457 4.417 3.960 -0.000 0.000 0.265 16 G HA3 0.457 4.417 3.960 -0.000 0.000 0.265 16 G C -2.352 172.546 174.900 -0.004 0.000 1.237 16 G CA -0.761 44.343 45.100 0.006 0.000 0.946 16 G HN 0.631 nan 8.290 nan 0.000 0.522 17 P HA 0.242 nan 4.420 nan 0.000 0.281 17 P C -0.815 176.471 177.300 -0.024 0.000 1.264 17 P CA -0.501 62.582 63.100 -0.029 0.000 0.824 17 P CB 1.693 33.362 31.700 -0.053 0.000 1.092 18 E N 1.045 121.235 120.200 -0.017 0.000 2.194 18 E HA 0.282 4.632 4.350 -0.000 0.000 0.284 18 E C -0.789 175.793 176.600 -0.030 0.000 1.035 18 E CA -0.659 55.739 56.400 -0.003 0.000 0.836 18 E CB 0.284 29.988 29.700 0.005 0.000 1.070 18 E HN 0.207 nan 8.360 nan 0.000 0.401 19 L N 4.300 125.509 121.223 -0.023 0.000 2.399 19 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 19 L C -0.034 176.806 176.870 -0.050 0.000 1.114 19 L CA 0.181 54.983 54.840 -0.062 0.000 0.804 19 L CB 1.096 43.092 42.059 -0.105 0.000 1.146 19 L HN 0.534 nan 8.230 nan 0.000 0.451 20 K N 0.408 120.762 120.400 -0.076 0.000 2.477 20 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 20 K C -1.352 175.201 176.600 -0.079 0.000 0.952 20 K CA -1.081 55.139 56.287 -0.113 0.000 0.826 20 K CB 2.170 34.603 32.500 -0.111 0.000 1.331 20 K HN 0.123 nan 8.250 nan 0.000 0.437 21 V N 1.793 121.651 119.914 -0.093 0.000 2.720 21 V HA 0.055 4.175 4.120 -0.000 0.000 0.307 21 V C 1.393 177.473 176.094 -0.023 0.000 1.071 21 V CA 2.131 64.410 62.300 -0.034 0.000 1.199 21 V CB 0.297 32.105 31.823 -0.026 0.000 0.900 21 V HN 1.165 nan 8.190 nan 0.000 0.494 22 G N 3.563 112.359 108.800 -0.007 0.000 2.284 22 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 22 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 22 G C -0.002 174.883 174.900 -0.026 0.000 1.009 22 G CA 0.015 45.109 45.100 -0.010 0.000 0.625 22 G HN 0.657 nan 8.290 nan 0.000 0.501 23 D N 1.311 121.685 120.400 -0.044 0.000 2.368 23 D HA 0.411 5.051 4.640 -0.000 0.000 0.240 23 D C 1.102 177.357 176.300 -0.074 0.000 1.169 23 D CA -0.059 53.901 54.000 -0.068 0.000 0.906 23 D CB 0.455 41.194 40.800 -0.101 0.000 1.187 23 D HN 0.390 nan 8.370 nan 0.000 0.435 24 R N 0.258 120.707 120.500 -0.086 0.000 2.543 24 R HA 0.391 4.731 4.340 -0.000 0.000 0.277 24 R C -0.155 176.062 176.300 -0.139 0.000 1.074 24 R CA -0.384 55.665 56.100 -0.085 0.000 1.076 24 R CB 0.585 30.839 30.300 -0.078 0.000 0.993 24 R HN 0.379 nan 8.270 nan 0.000 0.459 25 A N 5.507 128.262 122.820 -0.110 0.000 2.347 25 A HA 0.319 4.639 4.320 -0.000 0.000 0.287 25 A C -2.092 175.394 177.584 -0.162 0.000 1.199 25 A CA -1.576 50.368 52.037 -0.155 0.000 0.851 25 A CB 0.123 19.127 19.000 0.007 0.000 1.118 25 A HN 0.414 nan 8.150 nan 0.000 0.525 26 P HA 0.119 nan 4.420 nan 0.000 0.269 26 P C -0.268 177.042 177.300 0.015 0.000 1.209 26 P CA 0.081 63.062 63.100 -0.199 0.000 0.776 26 P CB 0.540 32.038 31.700 -0.337 0.000 0.876 27 E N 0.806 121.006 120.200 -0.000 0.000 2.283 27 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 27 E C -0.525 176.094 176.600 0.031 0.000 1.027 27 E CA -0.591 55.822 56.400 0.021 0.000 0.843 27 E CB 0.926 30.613 29.700 -0.023 0.000 1.062 27 E HN 0.377 nan 8.360 nan 0.000 0.401 28 A N 2.864 125.705 122.820 0.035 0.000 2.330 28 A HA 0.398 4.718 4.320 -0.000 0.000 0.313 28 A C -0.630 176.948 177.584 -0.010 0.000 1.124 28 A CA -0.686 51.359 52.037 0.014 0.000 0.774 28 A CB 1.110 20.110 19.000 -0.000 0.000 1.198 28 A HN 0.399 nan 8.150 nan 0.000 0.465 29 V N 4.438 124.346 119.914 -0.009 0.000 2.339 29 V HA 0.377 4.497 4.120 -0.000 0.000 0.261 29 V C 0.429 176.572 176.094 0.082 0.000 1.058 29 V CA -0.135 62.177 62.300 0.021 0.000 0.897 29 V CB 0.288 32.090 31.823 -0.036 0.000 1.052 29 V HN 0.822 nan 8.190 nan 0.000 0.480 30 V N 3.815 123.745 119.914 0.027 0.000 3.093 30 V HA 0.776 4.895 4.120 -0.000 0.000 0.320 30 V C -0.259 175.836 176.094 0.002 0.000 1.093 30 V CA -0.823 61.479 62.300 0.003 0.000 1.016 30 V CB 2.119 33.935 31.823 -0.012 0.000 1.096 30 V HN 0.319 nan 8.190 nan 0.000 0.452 31 V N 1.948 121.863 119.914 0.001 0.000 2.409 31 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 31 V C 0.659 176.766 176.094 0.022 0.000 1.020 31 V CA 0.166 62.481 62.300 0.025 0.000 0.848 31 V CB 1.325 33.201 31.823 0.089 0.000 0.990 31 V HN 1.245 nan 8.190 nan 0.000 0.430 32 T N 1.350 115.907 114.554 0.006 0.000 2.788 32 T HA 0.246 4.595 4.350 -0.000 0.000 0.280 32 T C 1.165 175.847 174.700 -0.029 0.000 0.984 32 T CA -0.310 61.788 62.100 -0.004 0.000 0.972 32 T CB 0.700 69.570 68.868 0.003 0.000 1.039 32 T HN 0.785 nan 8.240 nan 0.000 0.530 33 K N 0.174 120.560 120.400 -0.023 0.000 2.360 33 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 33 K C 0.818 177.392 176.600 -0.043 0.000 1.046 33 K CA 1.486 57.747 56.287 -0.043 0.000 0.945 33 K CB -0.352 32.151 32.500 0.004 0.000 0.750 33 K HN 0.712 nan 8.250 nan 0.000 0.464 34 D N 1.414 121.802 120.400 -0.018 0.000 2.342 34 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 34 D C 0.710 177.005 176.300 -0.007 0.000 1.101 34 D CA -0.191 53.808 54.000 -0.003 0.000 0.837 34 D CB -0.196 40.611 40.800 0.011 0.000 0.938 34 D HN 0.345 nan 8.370 nan 0.000 0.508 35 L N -1.461 119.742 121.223 -0.034 0.000 4.560 35 L HA -0.220 4.120 4.340 -0.000 0.000 0.415 35 L C -0.212 176.665 176.870 0.011 0.000 1.123 35 L CA 0.536 55.364 54.840 -0.020 0.000 0.991 35 L CB -1.483 40.574 42.059 -0.005 0.000 2.127 35 L HN 0.197 nan 8.230 nan 0.000 0.765 36 Q N 0.925 120.731 119.800 0.010 0.000 2.227 36 Q HA 0.424 4.764 4.340 -0.000 0.000 0.245 36 Q C 0.314 176.324 176.000 0.017 0.000 0.926 36 Q CA -0.009 55.804 55.803 0.016 0.000 0.895 36 Q CB 1.350 30.096 28.738 0.014 0.000 1.230 36 Q HN 0.243 nan 8.270 nan 0.000 0.450 37 E N 1.319 121.532 120.200 0.022 0.000 2.266 37 E HA 0.328 4.678 4.350 -0.000 0.000 0.277 37 E C -0.416 176.194 176.600 0.017 0.000 1.018 37 E CA -0.340 56.076 56.400 0.025 0.000 0.840 37 E CB 1.530 31.256 29.700 0.044 0.000 1.082 37 E HN 0.234 nan 8.360 nan 0.000 0.395 38 K N 2.682 123.089 120.400 0.013 0.000 2.469 38 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 38 K C -1.494 175.106 176.600 -0.001 0.000 0.939 38 K CA -0.775 55.515 56.287 0.004 0.000 0.812 38 K CB 1.107 33.608 32.500 0.001 0.000 1.301 38 K HN 0.274 nan 8.250 nan 0.000 0.433 39 I N 3.868 124.434 120.570 -0.006 0.000 2.354 39 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 39 I C -0.350 175.760 176.117 -0.012 0.000 0.989 39 I CA -0.552 60.741 61.300 -0.012 0.000 1.188 39 I CB 1.611 39.601 38.000 -0.017 0.000 1.342 39 I HN 0.404 nan 8.210 nan 0.000 0.457 40 V N 3.306 123.211 119.914 -0.016 0.000 2.919 40 V HA 1.090 5.210 4.120 -0.000 0.000 0.316 40 V C 0.329 176.428 176.094 0.008 0.000 1.077 40 V CA -0.218 62.070 62.300 -0.019 0.000 0.977 40 V CB 0.922 32.711 31.823 -0.057 0.000 1.039 40 V HN 1.216 nan 8.190 nan 0.000 0.441 41 G N 0.639 109.458 108.800 0.031 0.000 2.660 41 G HA2 0.459 4.418 3.960 -0.000 0.000 0.247 41 G HA3 0.459 4.418 3.960 -0.000 0.000 0.247 41 G C 0.610 175.533 174.900 0.038 0.000 1.328 41 G CA -0.046 45.105 45.100 0.085 0.000 0.884 41 G HN 3.091 nan 8.290 nan 0.000 0.531 42 G N -1.278 107.537 108.800 0.024 0.000 2.752 42 G HA2 0.409 4.368 3.960 -0.000 0.000 0.234 42 G HA3 0.409 4.368 3.960 -0.000 0.000 0.234 42 G C 0.505 175.408 174.900 0.005 0.000 1.367 42 G CA 1.094 46.194 45.100 0.000 0.000 0.879 42 G HN 2.661 nan 8.290 nan 0.000 0.563 43 A N 0.093 122.912 122.820 -0.001 0.000 2.274 43 A HA 0.765 5.085 4.320 -0.000 0.000 0.309 43 A C 0.361 177.947 177.584 0.002 0.000 1.226 43 A CA 0.206 52.244 52.037 0.002 0.000 0.853 43 A CB 0.829 19.828 19.000 -0.002 0.000 1.146 43 A HN 0.777 nan 8.150 nan 0.000 0.518 44 K N 1.112 121.516 120.400 0.006 0.000 2.444 44 K HA 0.332 4.652 4.320 -0.000 0.000 0.252 44 K C -1.078 175.526 176.600 0.006 0.000 0.993 44 K CA -0.906 55.384 56.287 0.005 0.000 0.847 44 K CB 1.689 34.193 32.500 0.006 0.000 1.340 44 K HN 0.495 nan 8.250 nan 0.000 0.446 45 D N 1.240 121.643 120.400 0.005 0.000 2.346 45 D HA 0.027 4.667 4.640 -0.000 0.000 0.248 45 D C -0.230 176.075 176.300 0.007 0.000 1.173 45 D CA 0.488 54.491 54.000 0.006 0.000 0.878 45 D CB -0.181 40.622 40.800 0.004 0.000 0.919 45 D HN 0.291 nan 8.370 nan 0.000 0.513 46 V N -4.153 115.766 119.914 0.009 0.000 3.147 46 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 46 V C 0.013 176.115 176.094 0.013 0.000 1.209 46 V CA -1.199 61.107 62.300 0.010 0.000 1.023 46 V CB 1.894 33.722 31.823 0.009 0.000 1.059 46 V HN -0.307 nan 8.190 nan 0.000 0.435 47 V N 2.471 122.394 119.914 0.014 0.000 2.614 47 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 47 V C 0.215 176.320 176.094 0.018 0.000 1.049 47 V CA 0.091 62.403 62.300 0.019 0.000 1.038 47 V CB 0.932 32.765 31.823 0.017 0.000 0.980 47 V HN 0.999 nan 8.190 nan 0.000 0.481 48 Q N 3.122 122.939 119.800 0.027 0.000 2.316 48 Q HA 0.614 4.953 4.340 -0.000 0.000 0.264 48 Q C -1.307 174.712 176.000 0.031 0.000 0.987 48 Q CA -0.655 55.162 55.803 0.023 0.000 0.852 48 Q CB 2.572 31.326 28.738 0.027 0.000 1.287 48 Q HN 0.556 nan 8.270 nan 0.000 0.448 49 V N 4.524 124.438 119.914 0.000 0.000 2.350 49 V HA 0.419 4.539 4.120 -0.000 0.000 0.285 49 V C -0.410 175.656 176.094 -0.047 0.000 1.014 49 V CA -0.477 61.812 62.300 -0.018 0.000 0.831 49 V CB 1.072 32.851 31.823 -0.074 0.000 1.000 49 V HN 0.674 nan 8.190 nan 0.000 0.433 50 I N 6.310 126.886 120.570 0.009 0.000 2.339 50 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 50 I C -0.531 175.577 176.117 -0.014 0.000 0.994 50 I CA -0.286 61.005 61.300 -0.016 0.000 1.191 50 I CB 1.513 39.494 38.000 -0.033 0.000 1.343 50 I HN 0.437 nan 8.210 nan 0.000 0.458 51 I N 5.898 126.400 120.570 -0.113 0.000 2.382 51 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 51 I C 0.289 176.361 176.117 -0.073 0.000 1.002 51 I CA -0.410 60.799 61.300 -0.151 0.000 1.135 51 I CB 1.826 39.636 38.000 -0.316 0.000 1.288 51 I HN 0.541 nan 8.210 nan 0.000 0.448 52 T N 4.006 118.544 114.554 -0.027 0.000 2.867 52 T HA 0.789 5.139 4.350 -0.000 0.000 0.282 52 T C -0.280 174.416 174.700 -0.008 0.000 1.000 52 T CA -0.670 61.427 62.100 -0.004 0.000 1.042 52 T CB 1.741 70.641 68.868 0.054 0.000 0.973 52 T HN 0.425 nan 8.240 nan 0.000 0.465 53 V N 0.085 119.992 119.914 -0.012 0.000 3.049 53 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 53 V C -2.598 173.491 176.094 -0.009 0.000 1.148 53 V CA -2.549 59.745 62.300 -0.009 0.000 0.990 53 V CB 1.619 33.429 31.823 -0.021 0.000 1.039 53 V HN 0.492 nan 8.190 nan 0.000 0.430 54 P HA 0.030 nan 4.420 nan 0.000 0.215 54 P C 0.398 177.695 177.300 -0.004 0.000 1.157 54 P CA 1.687 64.789 63.100 0.004 0.000 0.863 54 P CB 0.222 31.927 31.700 0.009 0.000 0.787 55 S N -2.607 113.082 115.700 -0.017 0.000 2.570 55 S HA 0.219 4.689 4.470 -0.000 0.000 0.286 55 S C 0.223 174.787 174.600 -0.061 0.000 1.143 55 S CA -0.612 57.571 58.200 -0.029 0.000 0.921 55 S CB -0.028 63.172 63.200 -0.000 0.000 1.108 55 S HN -0.146 nan 8.310 nan 0.000 0.456 56 L N 2.481 123.623 121.223 -0.135 0.000 2.456 56 L HA 0.071 4.411 4.340 -0.000 0.000 0.224 56 L C 0.998 177.846 176.870 -0.037 0.000 1.148 56 L CA 0.730 55.398 54.840 -0.287 0.000 0.825 56 L CB -0.141 41.530 42.059 -0.647 0.000 0.937 56 L HN 0.627 nan 8.230 nan 0.000 0.450 57 D N 0.049 120.474 120.400 0.041 0.000 2.325 57 D HA 0.027 4.667 4.640 -0.000 0.000 0.234 57 D C 0.784 177.145 176.300 0.102 0.000 1.122 57 D CA 0.317 54.390 54.000 0.121 0.000 0.850 57 D CB 0.205 41.062 40.800 0.095 0.000 0.921 57 D HN 0.306 nan 8.370 nan 0.000 0.513 58 T N -3.607 110.993 114.554 0.076 0.000 2.908 58 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 58 T C -2.077 172.667 174.700 0.072 0.000 1.034 58 T CA -1.976 60.163 62.100 0.064 0.000 1.010 58 T CB 2.714 71.605 68.868 0.037 0.000 1.068 58 T HN -0.370 nan 8.240 nan 0.000 0.481 59 P HA -0.172 nan 4.420 nan 0.000 0.213 59 P C 1.769 179.095 177.300 0.043 0.000 1.176 59 P CA 0.923 64.055 63.100 0.054 0.000 0.919 59 P CB -0.176 31.549 31.700 0.042 0.000 0.791 60 V N -0.725 119.212 119.914 0.037 0.000 2.343 60 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 60 V C 2.585 178.708 176.094 0.048 0.000 1.051 60 V CA 2.154 64.477 62.300 0.039 0.000 1.036 60 V CB -1.620 30.223 31.823 0.033 0.000 0.654 60 V HN 0.226 nan 8.190 nan 0.000 0.451 61 C N -0.162 119.159 119.300 0.034 0.000 2.425 61 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 61 C C 2.740 177.741 174.990 0.018 0.000 1.280 61 C CA 1.230 60.258 59.018 0.017 0.000 1.744 61 C CB -0.950 26.773 27.740 -0.028 0.000 1.989 61 C HN 0.718 nan 8.230 nan 0.000 0.491 62 E N 0.898 121.129 120.200 0.052 0.000 2.051 62 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 62 E C 1.966 178.606 176.600 0.067 0.000 0.991 62 E CA 1.874 58.366 56.400 0.152 0.000 0.799 62 E CB -0.157 29.647 29.700 0.172 0.000 0.748 62 E HN 0.570 nan 8.360 nan 0.000 0.449 63 T N 0.780 115.344 114.554 0.017 0.000 2.720 63 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 63 T C 1.704 176.424 174.700 0.033 0.000 1.037 63 T CA 1.511 63.604 62.100 -0.011 0.000 1.144 63 T CB -0.260 68.610 68.868 0.003 0.000 0.864 63 T HN 0.314 nan 8.240 nan 0.000 0.444 64 E N 0.327 120.596 120.200 0.116 0.000 2.051 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 64 E C 2.183 178.944 176.600 0.269 0.000 0.991 64 E CA 1.403 57.947 56.400 0.239 0.000 0.799 64 E CB -0.057 29.805 29.700 0.269 0.000 0.748 64 E HN 0.389 nan 8.360 nan 0.000 0.449 65 T N 0.954 115.638 114.554 0.217 0.000 2.788 65 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 65 T C 1.707 176.537 174.700 0.217 0.000 1.044 65 T CA 1.333 63.578 62.100 0.242 0.000 1.139 65 T CB -0.082 68.878 68.868 0.153 0.000 0.867 65 T HN 0.162 nan 8.240 nan 0.000 0.454 66 K N 0.691 121.165 120.400 0.124 0.000 2.097 66 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 66 K C 2.374 178.954 176.600 -0.034 0.000 1.050 66 K CA 0.976 57.277 56.287 0.024 0.000 0.938 66 K CB -0.082 32.358 32.500 -0.099 0.000 0.718 66 K HN 0.061 nan 8.250 nan 0.000 0.442 67 K N 0.923 121.252 120.400 -0.118 0.000 2.002 67 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 67 K C 1.702 178.130 176.600 -0.285 0.000 1.048 67 K CA 1.514 57.591 56.287 -0.351 0.000 0.930 67 K CB -0.394 31.646 32.500 -0.767 0.000 0.714 67 K HN 0.024 nan 8.250 nan 0.000 0.438 68 F N 0.691 120.600 119.950 -0.068 0.000 2.171 68 F HA -0.178 4.349 4.527 -0.001 0.000 0.300 68 F C 2.178 177.981 175.800 0.004 0.000 1.090 68 F CA 1.423 59.432 58.000 0.014 0.000 1.293 68 F CB -0.415 38.642 39.000 0.094 0.000 1.013 68 F HN 0.247 nan 8.300 nan 0.000 0.486 69 N N 0.381 119.200 118.700 0.199 0.000 2.149 69 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 69 N C 1.692 177.243 175.510 0.068 0.000 1.019 69 N CA 1.600 54.726 53.050 0.127 0.000 0.857 69 N CB -0.132 38.425 38.487 0.117 0.000 0.997 69 N HN 0.217 nan 8.380 nan 0.000 0.426 70 E N 0.619 120.830 120.200 0.018 0.000 2.033 70 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 70 E C 1.994 178.586 176.600 -0.015 0.000 0.979 70 E CA 1.483 57.874 56.400 -0.016 0.000 0.802 70 E CB -0.475 29.187 29.700 -0.063 0.000 0.763 70 E HN 0.624 nan 8.360 nan 0.000 0.449 71 I N -1.601 118.947 120.570 -0.037 0.000 2.454 71 I HA -0.112 4.058 4.170 -0.000 0.000 0.254 71 I C 1.455 177.597 176.117 0.043 0.000 1.156 71 I CA 1.039 62.326 61.300 -0.021 0.000 1.433 71 I CB -0.266 37.692 38.000 -0.070 0.000 1.082 71 I HN 0.042 nan 8.210 nan 0.000 0.432 72 M N 1.625 121.277 119.600 0.087 0.000 2.495 72 M HA 0.343 4.823 4.480 -0.000 0.000 0.237 72 M C 1.067 177.400 176.300 0.055 0.000 1.131 72 M CA -0.165 55.189 55.300 0.090 0.000 1.032 72 M CB -0.856 31.820 32.600 0.126 0.000 1.513 72 M HN 0.318 nan 8.290 nan 0.000 0.488 73 A N 0.304 123.149 122.820 0.042 0.000 2.488 73 A HA 0.465 4.784 4.320 -0.000 0.000 0.249 73 A C 1.457 179.054 177.584 0.022 0.000 1.083 73 A CA 0.846 52.901 52.037 0.030 0.000 0.768 73 A CB -0.394 18.619 19.000 0.022 0.000 1.017 73 A HN 0.835 nan 8.150 nan 0.000 0.496 74 G N 1.453 110.266 108.800 0.021 0.000 2.199 74 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 74 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 74 G C 0.326 175.236 174.900 0.016 0.000 0.982 74 G CA 0.395 45.505 45.100 0.016 0.000 0.632 74 G HN 0.718 nan 8.290 nan 0.000 0.529 75 M N 1.330 120.942 119.600 0.020 0.000 2.200 75 M HA 0.382 4.862 4.480 -0.000 0.000 0.355 75 M C 0.347 176.657 176.300 0.016 0.000 1.283 75 M CA 0.450 55.761 55.300 0.019 0.000 1.124 75 M CB 0.689 33.303 32.600 0.024 0.000 1.625 75 M HN 0.263 nan 8.290 nan 0.000 0.463 76 E N 0.575 120.783 120.200 0.013 0.000 2.212 76 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 76 E C 0.683 177.289 176.600 0.011 0.000 0.956 76 E CA -0.196 56.211 56.400 0.012 0.000 0.825 76 E CB 1.598 31.304 29.700 0.010 0.000 1.167 76 E HN 0.938 nan 8.360 nan 0.000 0.400 77 G N 0.498 109.305 108.800 0.010 0.000 2.157 77 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 77 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 77 G C -0.236 174.670 174.900 0.010 0.000 0.979 77 G CA 0.259 45.365 45.100 0.009 0.000 0.650 77 G HN 0.448 nan 8.290 nan 0.000 0.529 78 V N -0.123 119.797 119.914 0.011 0.000 2.789 78 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 78 V C -1.634 174.465 176.094 0.009 0.000 1.073 78 V CA -0.395 61.911 62.300 0.010 0.000 0.921 78 V CB 2.259 34.088 31.823 0.011 0.000 1.009 78 V HN 0.284 nan 8.190 nan 0.000 0.426 79 D N 3.999 124.402 120.400 0.005 0.000 2.471 79 D HA 0.549 5.189 4.640 -0.000 0.000 0.245 79 D C -1.027 175.266 176.300 -0.011 0.000 1.116 79 D CA -0.108 53.893 54.000 0.001 0.000 0.853 79 D CB 1.847 42.648 40.800 0.001 0.000 1.123 79 D HN 0.392 nan 8.370 nan 0.000 0.540 80 V N 3.718 123.623 119.914 -0.015 0.000 2.398 80 V HA 0.567 4.686 4.120 -0.000 0.000 0.286 80 V C 0.131 176.199 176.094 -0.043 0.000 1.026 80 V CA -0.443 61.831 62.300 -0.044 0.000 0.868 80 V CB 1.669 33.465 31.823 -0.044 0.000 0.982 80 V HN 0.654 nan 8.190 nan 0.000 0.443 81 T N 3.947 118.461 114.554 -0.067 0.000 2.879 81 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 81 T C -0.500 174.151 174.700 -0.083 0.000 0.993 81 T CA -0.454 61.612 62.100 -0.056 0.000 0.975 81 T CB 1.785 70.625 68.868 -0.048 0.000 0.981 81 T HN 0.295 nan 8.240 nan 0.000 0.439 82 V N 3.957 123.831 119.914 -0.066 0.000 2.383 82 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 82 V C -0.066 175.990 176.094 -0.063 0.000 1.036 82 V CA -0.555 61.700 62.300 -0.075 0.000 0.889 82 V CB 1.287 33.075 31.823 -0.057 0.000 0.985 82 V HN 0.721 nan 8.190 nan 0.000 0.459 83 V N 4.874 124.749 119.914 -0.065 0.000 2.555 83 V HA 0.837 4.957 4.120 -0.000 0.000 0.302 83 V C 0.087 176.157 176.094 -0.040 0.000 1.038 83 V CA -0.166 62.102 62.300 -0.053 0.000 0.887 83 V CB 1.886 33.667 31.823 -0.071 0.000 0.991 83 V HN 1.037 nan 8.190 nan 0.000 0.434 84 S N 4.320 120.005 115.700 -0.025 0.000 2.688 84 S HA 0.565 5.035 4.470 -0.000 0.000 0.275 84 S C -0.087 174.524 174.600 0.019 0.000 1.175 84 S CA -0.856 57.336 58.200 -0.012 0.000 0.818 84 S CB 1.791 64.969 63.200 -0.036 0.000 1.157 84 S HN 0.326 nan 8.310 nan 0.000 0.482 85 M N 1.379 120.998 119.600 0.030 0.000 2.494 85 M HA 0.281 4.761 4.480 -0.000 0.000 0.232 85 M C -0.405 175.932 176.300 0.060 0.000 1.137 85 M CA 0.093 55.433 55.300 0.066 0.000 1.012 85 M CB -1.432 31.205 32.600 0.061 0.000 1.567 85 M HN 0.594 nan 8.290 nan 0.000 0.486 86 D N 1.472 121.886 120.400 0.024 0.000 2.423 86 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 86 D C 0.384 176.674 176.300 -0.016 0.000 1.142 86 D CA 0.176 54.177 54.000 0.003 0.000 0.884 86 D CB 1.567 42.359 40.800 -0.014 0.000 1.199 86 D HN 0.159 nan 8.370 nan 0.000 0.438 87 L N 2.667 123.847 121.223 -0.071 0.000 2.464 87 L HA 0.054 4.394 4.340 -0.000 0.000 0.264 87 L C -1.154 175.585 176.870 -0.218 0.000 1.199 87 L CA -1.448 53.254 54.840 -0.230 0.000 0.818 87 L CB 0.220 42.167 42.059 -0.186 0.000 1.102 87 L HN 0.149 nan 8.230 nan 0.000 0.473 88 P HA -0.167 nan 4.420 nan 0.000 0.218 88 P C 1.170 178.255 177.300 -0.359 0.000 1.146 88 P CA 1.418 64.287 63.100 -0.385 0.000 0.813 88 P CB 0.118 31.506 31.700 -0.519 0.000 0.778 89 F N -0.199 119.720 119.950 -0.051 0.000 2.186 89 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 89 F C 2.429 178.228 175.800 -0.002 0.000 1.090 89 F CA 1.145 59.127 58.000 -0.030 0.000 1.307 89 F CB -1.676 37.289 39.000 -0.057 0.000 1.019 89 F HN -0.098 nan 8.300 nan 0.000 0.489 90 A N -0.216 122.689 122.820 0.142 0.000 1.897 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 90 A C 2.158 179.820 177.584 0.129 0.000 1.181 90 A CA 1.146 53.255 52.037 0.120 0.000 0.620 90 A CB -0.684 18.367 19.000 0.084 0.000 0.821 90 A HN 0.430 nan 8.150 nan 0.000 0.443 91 Q N -0.681 119.163 119.800 0.074 0.000 2.167 91 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 91 Q C 2.032 178.122 176.000 0.149 0.000 0.970 91 Q CA 1.522 57.383 55.803 0.096 0.000 0.855 91 Q CB -0.165 28.584 28.738 0.018 0.000 0.911 91 Q HN 0.559 nan 8.270 nan 0.000 0.438 92 K N 1.733 122.189 120.400 0.094 0.000 2.057 92 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 92 K C 1.935 178.596 176.600 0.102 0.000 1.050 92 K CA 1.347 57.687 56.287 0.088 0.000 0.935 92 K CB -0.117 32.426 32.500 0.072 0.000 0.715 92 K HN 0.020 nan 8.250 nan 0.000 0.439 93 R N -0.931 119.637 120.500 0.113 0.000 2.115 93 R HA -0.098 4.241 4.340 -0.000 0.000 0.230 93 R C 2.108 178.444 176.300 0.060 0.000 1.111 93 R CA 1.349 57.491 56.100 0.070 0.000 0.976 93 R CB -0.468 29.876 30.300 0.073 0.000 0.870 93 R HN 0.298 nan 8.270 nan 0.000 0.445 94 F N 0.388 120.353 119.950 0.024 0.000 2.146 94 F HA -0.185 4.342 4.527 0.000 0.000 0.298 94 F C 1.905 177.755 175.800 0.084 0.000 1.096 94 F CA 1.449 59.498 58.000 0.081 0.000 1.275 94 F CB -0.302 38.796 39.000 0.163 0.000 1.008 94 F HN 0.058 nan 8.300 nan 0.000 0.480 95 C N 0.572 120.002 119.300 0.218 0.000 2.456 95 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 95 C C 2.362 177.341 174.990 -0.018 0.000 1.427 95 C CA 0.821 59.912 59.018 0.122 0.000 1.778 95 C CB -1.371 26.470 27.740 0.167 0.000 1.842 95 C HN 0.512 nan 8.230 nan 0.000 0.531 96 E N 0.247 120.407 120.200 -0.067 0.000 2.385 96 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 96 E C 1.958 178.432 176.600 -0.210 0.000 1.013 96 E CA 0.615 56.957 56.400 -0.098 0.000 0.866 96 E CB 0.037 29.699 29.700 -0.063 0.000 0.832 96 E HN 0.529 nan 8.360 nan 0.000 0.500 97 S N -0.207 115.250 115.700 -0.404 0.000 2.492 97 S HA 0.136 4.606 4.470 -0.000 0.000 0.218 97 S C 0.903 174.978 174.600 -0.876 0.000 1.016 97 S CA 0.193 57.969 58.200 -0.706 0.000 0.916 97 S CB 0.239 62.816 63.200 -1.038 0.000 0.791 97 S HN 0.196 nan 8.310 nan 0.000 0.513 98 F N 1.465 121.238 119.950 -0.294 0.000 2.772 98 F HA 0.387 4.914 4.527 -0.000 0.000 0.316 98 F C 0.614 176.323 175.800 -0.153 0.000 1.114 98 F CA -0.673 57.161 58.000 -0.276 0.000 1.191 98 F CB -0.138 38.563 39.000 -0.497 0.000 1.065 98 F HN 0.072 nan 8.300 nan 0.000 0.534 99 N N 2.596 121.304 118.700 0.013 0.000 2.642 99 N HA -0.186 4.553 4.740 -0.000 0.000 0.269 99 N C -0.939 174.611 175.510 0.066 0.000 1.073 99 N CA -0.238 52.830 53.050 0.030 0.000 0.748 99 N CB -0.372 38.129 38.487 0.024 0.000 0.894 99 N HN 0.038 nan 8.380 nan 0.000 0.548 100 I N 2.548 123.174 120.570 0.093 0.000 2.291 100 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 100 I C 1.013 177.189 176.117 0.098 0.000 1.050 100 I CA 0.383 61.760 61.300 0.128 0.000 1.245 100 I CB 1.269 39.404 38.000 0.226 0.000 1.405 100 I HN 0.492 nan 8.210 nan 0.000 0.478 101 Q N 3.103 122.949 119.800 0.075 0.000 2.113 101 Q HA 0.199 4.539 4.340 -0.000 0.000 0.225 101 Q C 0.817 176.849 176.000 0.052 0.000 0.786 101 Q CA -0.061 55.776 55.803 0.058 0.000 0.989 101 Q CB 0.915 29.678 28.738 0.042 0.000 1.174 101 Q HN 0.548 nan 8.270 nan 0.000 0.470 102 N N 0.342 119.079 118.700 0.061 0.000 2.356 102 N HA 0.029 4.769 4.740 -0.000 0.000 0.178 102 N C 0.470 176.014 175.510 0.057 0.000 1.075 102 N CA 0.575 53.657 53.050 0.054 0.000 0.889 102 N CB 1.309 39.829 38.487 0.055 0.000 0.999 102 N HN 0.095 nan 8.380 nan 0.000 0.464 103 V N -2.300 117.655 119.914 0.069 0.000 3.102 103 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 103 V C -0.078 176.049 176.094 0.054 0.000 1.135 103 V CA -0.712 61.621 62.300 0.056 0.000 1.022 103 V CB 1.713 33.576 31.823 0.068 0.000 1.056 103 V HN -0.189 nan 8.190 nan 0.000 0.436 104 T N 2.260 116.833 114.554 0.031 0.000 2.902 104 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 104 T C -0.231 174.482 174.700 0.022 0.000 1.009 104 T CA -0.239 61.878 62.100 0.029 0.000 1.051 104 T CB 1.472 70.348 68.868 0.013 0.000 0.999 104 T HN 1.400 nan 8.240 nan 0.000 0.474 105 V N -0.395 119.537 119.914 0.030 0.000 2.628 105 V HA 1.033 5.153 4.120 -0.000 0.000 0.306 105 V C -0.413 175.682 176.094 0.002 0.000 1.045 105 V CA -1.112 61.195 62.300 0.012 0.000 0.905 105 V CB 1.040 32.882 31.823 0.031 0.000 0.997 105 V HN 1.135 nan 8.190 nan 0.000 0.436 106 A N 2.558 125.370 122.820 -0.013 0.000 2.572 106 A HA 0.872 5.192 4.320 -0.000 0.000 0.295 106 A C -0.537 177.049 177.584 0.003 0.000 1.072 106 A CA -0.271 51.764 52.037 -0.005 0.000 0.691 106 A CB 1.915 20.909 19.000 -0.010 0.000 1.291 106 A HN 1.453 nan 8.150 nan 0.000 0.404 107 S N -0.434 115.288 115.700 0.038 0.000 2.475 107 S HA 0.473 4.943 4.470 -0.000 0.000 0.298 107 S C -0.390 174.257 174.600 0.078 0.000 1.119 107 S CA -0.209 58.048 58.200 0.095 0.000 1.085 107 S CB 1.312 64.636 63.200 0.206 0.000 1.028 107 S HN 0.662 nan 8.310 nan 0.000 0.489 108 D N 3.185 123.622 120.400 0.061 0.000 2.463 108 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 108 D C 1.160 177.445 176.300 -0.026 0.000 1.174 108 D CA -0.388 53.609 54.000 -0.004 0.000 0.829 108 D CB -0.352 40.449 40.800 0.002 0.000 0.993 108 D HN 0.593 nan 8.370 nan 0.000 0.497 109 F N -0.047 119.877 119.950 -0.045 0.000 2.216 109 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 109 F C 2.048 177.792 175.800 -0.094 0.000 1.085 109 F CA 0.702 58.670 58.000 -0.053 0.000 1.326 109 F CB -0.311 38.658 39.000 -0.051 0.000 1.027 109 F HN -0.101 nan 8.300 nan 0.000 0.497 110 R N -0.850 118.789 120.500 -1.435 0.000 2.066 110 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 110 R C 1.261 177.061 176.300 -0.834 0.000 1.131 110 R CA 2.017 57.325 56.100 -1.320 0.000 0.955 110 R CB -0.404 28.994 30.300 -1.503 0.000 0.851 110 R HN 0.444 nan 8.270 nan 0.000 0.432 111 Y N -1.422 118.717 120.300 -0.268 0.000 2.426 111 Y HA 0.340 4.890 4.550 -0.000 0.000 0.249 111 Y C 0.250 176.097 175.900 -0.088 0.000 1.103 111 Y CA -0.285 57.729 58.100 -0.142 0.000 1.256 111 Y CB 0.480 38.867 38.460 -0.122 0.000 1.208 111 Y HN 0.008 nan 8.280 nan 0.000 0.519 112 R N 1.462 121.981 120.500 0.032 0.000 3.333 112 R HA -0.223 4.117 4.340 -0.000 0.000 0.256 112 R C -0.080 176.253 176.300 0.055 0.000 1.010 112 R CA 0.527 56.648 56.100 0.036 0.000 0.680 112 R CB -1.223 29.098 30.300 0.034 0.000 1.102 112 R HN 0.268 nan 8.270 nan 0.000 0.440 113 D N 0.138 120.577 120.400 0.065 0.000 2.310 113 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 113 D C 1.471 177.819 176.300 0.079 0.000 0.965 113 D CA 0.853 54.888 54.000 0.058 0.000 0.879 113 D CB 0.109 40.936 40.800 0.044 0.000 0.921 113 D HN 0.378 nan 8.370 nan 0.000 0.510 114 M N 0.272 119.905 119.600 0.054 0.000 2.632 114 M HA -0.063 4.417 4.480 -0.000 0.000 0.256 114 M C 1.794 178.164 176.300 0.116 0.000 1.080 114 M CA 0.487 55.828 55.300 0.069 0.000 1.084 114 M CB -0.736 31.854 32.600 -0.017 0.000 1.439 114 M HN 0.134 nan 8.290 nan 0.000 0.509 115 E N 1.021 121.268 120.200 0.079 0.000 2.204 115 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 115 E C 1.449 178.078 176.600 0.049 0.000 0.990 115 E CA 1.068 57.504 56.400 0.060 0.000 0.821 115 E CB 0.151 29.874 29.700 0.038 0.000 0.750 115 E HN 0.470 nan 8.360 nan 0.000 0.477 116 K N -0.620 119.811 120.400 0.050 0.000 2.442 116 K HA -0.128 4.192 4.320 -0.000 0.000 0.198 116 K C 0.875 177.379 176.600 -0.161 0.000 1.042 116 K CA 0.759 57.019 56.287 -0.045 0.000 0.958 116 K CB 0.040 32.503 32.500 -0.062 0.000 0.766 116 K HN 0.252 nan 8.250 nan 0.000 0.474 117 Y N -0.201 120.007 120.300 -0.153 0.000 2.457 117 Y HA 0.165 4.715 4.550 -0.000 0.000 0.263 117 Y C 1.289 177.149 175.900 -0.065 0.000 1.164 117 Y CA 0.109 58.059 58.100 -0.250 0.000 1.274 117 Y CB 0.827 38.991 38.460 -0.492 0.000 1.097 117 Y HN 0.164 nan 8.280 nan 0.000 0.523 118 G N 0.639 109.491 108.800 0.086 0.000 2.198 118 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 118 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 118 G C 0.612 175.591 174.900 0.133 0.000 1.025 118 G CA 0.690 45.844 45.100 0.089 0.000 0.769 118 G HN 0.584 nan 8.290 nan 0.000 0.507 119 V N -2.946 117.062 119.914 0.157 0.000 3.380 119 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 119 V C 0.856 177.004 176.094 0.091 0.000 1.434 119 V CA 0.072 62.459 62.300 0.145 0.000 1.075 119 V CB 0.519 32.468 31.823 0.209 0.000 0.954 119 V HN 0.570 nan 8.190 nan 0.000 0.444 120 L N 2.174 123.441 121.223 0.074 0.000 2.360 120 L HA 0.481 4.821 4.340 -0.000 0.000 0.276 120 L C 0.075 176.972 176.870 0.044 0.000 1.121 120 L CA -0.087 54.786 54.840 0.054 0.000 0.845 120 L CB 0.421 42.508 42.059 0.047 0.000 1.143 120 L HN 0.217 nan 8.230 nan 0.000 0.452 121 I N 5.241 125.833 120.570 0.038 0.000 2.533 121 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 121 I C 1.353 177.486 176.117 0.027 0.000 1.109 121 I CA 0.489 61.808 61.300 0.031 0.000 1.412 121 I CB 0.981 38.997 38.000 0.027 0.000 1.396 121 I HN 0.853 nan 8.210 nan 0.000 0.543 122 G N 5.463 114.277 108.800 0.024 0.000 3.126 122 G HA2 0.165 4.124 3.960 -0.000 0.000 0.224 122 G HA3 0.165 4.124 3.960 -0.000 0.000 0.224 122 G C 0.166 175.076 174.900 0.018 0.000 1.142 122 G CA 0.024 45.136 45.100 0.021 0.000 0.759 122 G HN 0.761 nan 8.290 nan 0.000 0.550 123 E N -1.795 118.415 120.200 0.017 0.000 2.437 123 E HA 0.544 4.894 4.350 -0.000 0.000 0.280 123 E C 0.173 176.782 176.600 0.015 0.000 1.044 123 E CA -0.558 55.851 56.400 0.015 0.000 0.826 123 E CB 1.088 30.796 29.700 0.013 0.000 1.358 123 E HN 0.851 nan 8.360 nan 0.000 0.459 124 G N 0.155 108.963 108.800 0.013 0.000 2.725 124 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.220 124 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.220 124 G C 0.771 175.679 174.900 0.014 0.000 1.357 124 G CA 0.273 45.380 45.100 0.013 0.000 0.866 124 G HN 1.301 nan 8.290 nan 0.000 0.548 125 A N -0.916 121.912 122.820 0.013 0.000 2.019 125 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 125 A C 2.247 179.841 177.584 0.016 0.000 1.164 125 A CA 2.078 54.123 52.037 0.014 0.000 0.644 125 A CB -0.292 18.716 19.000 0.014 0.000 0.805 125 A HN 1.095 nan 8.150 nan 0.000 0.449 126 L N -0.629 120.604 121.223 0.017 0.000 2.685 126 L HA 0.130 4.470 4.340 -0.000 0.000 0.233 126 L C 0.776 177.659 176.870 0.021 0.000 1.173 126 L CA -0.284 54.567 54.840 0.019 0.000 0.961 126 L CB -0.281 41.789 42.059 0.018 0.000 1.217 126 L HN 0.287 nan 8.230 nan 0.000 0.478 127 K N 1.041 121.453 120.400 0.020 0.000 2.489 127 K HA 0.146 4.466 4.320 -0.000 0.000 0.278 127 K C 1.179 177.794 176.600 0.025 0.000 1.000 127 K CA 1.107 57.407 56.287 0.022 0.000 1.012 127 K CB 0.395 32.907 32.500 0.019 0.000 0.903 127 K HN 0.257 nan 8.250 nan 0.000 0.485 128 G N 3.278 112.095 108.800 0.028 0.000 2.195 128 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 128 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 128 G C -0.001 174.920 174.900 0.035 0.000 0.984 128 G CA 0.046 45.165 45.100 0.032 0.000 0.633 128 G HN 0.471 nan 8.290 nan 0.000 0.525 129 I N 1.164 121.753 120.570 0.032 0.000 2.822 129 I HA 0.551 4.721 4.170 -0.000 0.000 0.312 129 I C 1.012 177.149 176.117 0.032 0.000 1.011 129 I CA -1.293 60.026 61.300 0.031 0.000 1.105 129 I CB 1.313 39.329 38.000 0.026 0.000 1.291 129 I HN -0.009 nan 8.210 nan 0.000 0.474 130 L N 2.501 123.742 121.223 0.031 0.000 2.334 130 L HA 0.536 4.876 4.340 -0.000 0.000 0.277 130 L C 0.635 177.525 176.870 0.033 0.000 1.075 130 L CA -0.605 54.257 54.840 0.037 0.000 0.804 130 L CB 1.144 43.224 42.059 0.034 0.000 1.174 130 L HN 0.676 nan 8.230 nan 0.000 0.438 131 A N 3.445 126.290 122.820 0.042 0.000 2.280 131 A HA 0.349 4.669 4.320 -0.000 0.000 0.268 131 A C 0.147 177.744 177.584 0.021 0.000 1.111 131 A CA -0.383 51.671 52.037 0.030 0.000 0.814 131 A CB 0.306 19.326 19.000 0.034 0.000 1.093 131 A HN 0.814 nan 8.150 nan 0.000 0.498 132 R N -0.055 120.446 120.500 0.002 0.000 2.216 132 R HA 0.514 4.854 4.340 -0.000 0.000 0.332 132 R C -0.394 175.876 176.300 -0.051 0.000 1.056 132 R CA 0.552 56.644 56.100 -0.013 0.000 0.901 132 R CB 0.240 30.533 30.300 -0.011 0.000 1.039 132 R HN 0.926 nan 8.270 nan 0.000 0.456 133 A N 3.178 125.948 122.820 -0.084 0.000 2.602 133 A HA 0.651 4.971 4.320 -0.000 0.000 0.290 133 A C -1.614 175.782 177.584 -0.313 0.000 1.114 133 A CA -0.638 51.259 52.037 -0.234 0.000 0.683 133 A CB 2.010 20.826 19.000 -0.306 0.000 1.281 133 A HN 0.418 nan 8.150 nan 0.000 0.416 134 V N 0.331 119.941 119.914 -0.507 0.000 2.686 134 V HA 0.675 4.794 4.120 -0.000 0.000 0.306 134 V C -1.540 174.236 176.094 -0.531 0.000 1.065 134 V CA -0.298 61.793 62.300 -0.347 0.000 0.894 134 V CB 1.446 33.237 31.823 -0.054 0.000 1.004 134 V HN 0.715 nan 8.190 nan 0.000 0.424 135 F N 4.016 124.008 119.950 0.069 0.000 2.551 135 F HA 0.706 5.233 4.527 -0.001 0.000 0.316 135 F C -0.108 175.772 175.800 0.133 0.000 1.089 135 F CA -0.732 57.343 58.000 0.125 0.000 0.915 135 F CB 1.930 41.007 39.000 0.127 0.000 1.186 135 F HN 0.198 nan 8.300 nan 0.000 0.456 136 I N 4.715 125.504 120.570 0.365 0.000 2.418 136 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 136 I C -1.016 175.218 176.117 0.196 0.000 1.008 136 I CA -0.713 60.719 61.300 0.219 0.000 1.104 136 I CB 1.536 39.630 38.000 0.156 0.000 1.264 136 I HN 0.308 nan 8.210 nan 0.000 0.438 137 I N 4.885 125.537 120.570 0.137 0.000 2.377 137 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 137 I C -0.128 176.030 176.117 0.068 0.000 0.987 137 I CA -0.691 60.672 61.300 0.105 0.000 1.185 137 I CB 1.193 39.249 38.000 0.093 0.000 1.341 137 I HN 0.544 nan 8.210 nan 0.000 0.455 138 D N 5.408 125.843 120.400 0.057 0.000 2.398 138 D HA 0.156 4.795 4.640 -0.000 0.000 0.247 138 D C 0.665 176.982 176.300 0.029 0.000 1.227 138 D CA -0.461 53.563 54.000 0.040 0.000 0.980 138 D CB 0.991 41.813 40.800 0.036 0.000 1.106 138 D HN 0.378 nan 8.370 nan 0.000 0.493 139 K N -0.726 119.687 120.400 0.021 0.000 2.281 139 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 139 K C 0.939 177.546 176.600 0.012 0.000 1.046 139 K CA 1.141 57.437 56.287 0.015 0.000 0.938 139 K CB -0.055 32.452 32.500 0.012 0.000 0.737 139 K HN 0.391 nan 8.250 nan 0.000 0.458 140 E N -0.570 119.637 120.200 0.012 0.000 2.489 140 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 140 E C 0.767 177.369 176.600 0.004 0.000 1.057 140 E CA 0.439 56.843 56.400 0.007 0.000 0.866 140 E CB 0.474 30.177 29.700 0.006 0.000 0.916 140 E HN 0.402 nan 8.360 nan 0.000 0.500 141 G N 0.714 109.520 108.800 0.009 0.000 2.137 141 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.237 141 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.237 141 G C -0.076 174.825 174.900 0.001 0.000 1.002 141 G CA -0.038 45.065 45.100 0.006 0.000 0.702 141 G HN 0.013 nan 8.290 nan 0.000 0.515 142 K N 0.182 120.588 120.400 0.011 0.000 2.164 142 K HA 0.612 4.931 4.320 -0.000 0.000 0.258 142 K C 0.436 177.055 176.600 0.032 0.000 0.951 142 K CA -0.921 55.370 56.287 0.007 0.000 0.844 142 K CB 2.253 34.757 32.500 0.006 0.000 1.099 142 K HN 0.092 nan 8.250 nan 0.000 0.435 143 V N 2.685 122.614 119.914 0.025 0.000 2.450 143 V HA 0.010 4.130 4.120 -0.000 0.000 0.281 143 V C 1.220 177.364 176.094 0.084 0.000 1.019 143 V CA 0.408 62.752 62.300 0.074 0.000 1.062 143 V CB 0.454 32.309 31.823 0.052 0.000 0.979 143 V HN 0.925 nan 8.190 nan 0.000 0.477 144 A N 5.043 127.939 122.820 0.127 0.000 2.197 144 A HA 0.344 4.664 4.320 -0.000 0.000 0.210 144 A C 0.291 178.000 177.584 0.209 0.000 1.180 144 A CA 0.294 52.409 52.037 0.131 0.000 0.846 144 A CB 0.278 19.346 19.000 0.114 0.000 0.884 144 A HN 0.828 nan 8.150 nan 0.000 0.487 145 Y N -0.968 119.372 120.300 0.066 0.000 2.521 145 Y HA 0.450 5.000 4.550 0.000 0.000 0.332 145 Y C -1.403 174.533 175.900 0.060 0.000 1.121 145 Y CA -1.176 56.952 58.100 0.048 0.000 1.037 145 Y CB 1.724 40.207 38.460 0.037 0.000 1.330 145 Y HN 0.411 nan 8.280 nan 0.000 0.452 146 V N 2.808 122.293 119.914 -0.716 0.000 2.925 146 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 146 V C -1.622 173.961 176.094 -0.851 0.000 1.104 146 V CA -0.688 61.266 62.300 -0.578 0.000 0.954 146 V CB 1.800 33.484 31.823 -0.231 0.000 1.022 146 V HN 0.933 nan 8.190 nan 0.000 0.427 147 Q N 2.772 122.211 119.800 -0.602 0.000 2.263 147 Q HA 0.623 4.963 4.340 -0.000 0.000 0.262 147 Q C -2.467 173.352 176.000 -0.302 0.000 0.984 147 Q CA -0.706 54.872 55.803 -0.374 0.000 0.813 147 Q CB 2.404 31.045 28.738 -0.163 0.000 1.299 147 Q HN 0.985 nan 8.270 nan 0.000 0.428 148 L N 4.900 126.005 121.223 -0.196 0.000 2.298 148 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 148 L C -1.256 175.563 176.870 -0.085 0.000 1.013 148 L CA -0.486 54.273 54.840 -0.135 0.000 0.824 148 L CB 1.729 43.740 42.059 -0.080 0.000 1.221 148 L HN 0.491 nan 8.230 nan 0.000 0.418 149 V N 8.665 128.533 119.914 -0.076 0.000 2.485 149 V HA 0.113 4.233 4.120 -0.000 0.000 0.287 149 V C -1.321 174.752 176.094 -0.035 0.000 1.022 149 V CA -0.687 61.580 62.300 -0.056 0.000 1.067 149 V CB 0.603 32.394 31.823 -0.054 0.000 0.967 149 V HN 0.768 nan 8.190 nan 0.000 0.479 150 P HA -0.120 nan 4.420 nan 0.000 0.218 150 P C 0.339 177.632 177.300 -0.011 0.000 1.148 150 P CA 1.057 64.147 63.100 -0.017 0.000 0.822 150 P CB 0.326 32.016 31.700 -0.016 0.000 0.784 151 E N -0.814 119.378 120.200 -0.013 0.000 2.191 151 E HA 0.175 4.525 4.350 -0.000 0.000 0.263 151 E C 0.857 177.453 176.600 -0.007 0.000 0.881 151 E CA -0.447 55.948 56.400 -0.007 0.000 0.757 151 E CB 0.190 29.886 29.700 -0.006 0.000 1.147 151 E HN -0.245 nan 8.360 nan 0.000 0.414 152 I N 3.044 123.613 120.570 -0.002 0.000 2.335 152 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 152 I C 1.708 177.827 176.117 0.003 0.000 1.129 152 I CA 1.930 63.231 61.300 0.001 0.000 1.402 152 I CB -1.575 36.429 38.000 0.007 0.000 1.069 152 I HN 0.711 nan 8.210 nan 0.000 0.424 153 T N -2.507 112.049 114.554 0.004 0.000 3.148 153 T HA 0.106 4.456 4.350 -0.000 0.000 0.253 153 T C 0.675 175.378 174.700 0.006 0.000 1.134 153 T CA -0.070 62.035 62.100 0.008 0.000 1.051 153 T CB -0.149 68.725 68.868 0.009 0.000 0.959 153 T HN 0.306 nan 8.240 nan 0.000 0.525 154 E N 0.988 121.187 120.200 -0.002 0.000 2.250 154 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 154 E C -0.376 176.213 176.600 -0.017 0.000 1.018 154 E CA -0.654 55.741 56.400 -0.009 0.000 0.873 154 E CB 1.202 30.890 29.700 -0.019 0.000 1.134 154 E HN 0.475 nan 8.360 nan 0.000 0.403 155 E N 2.156 122.341 120.200 -0.025 0.000 2.283 155 E HA 0.243 4.593 4.350 -0.000 0.000 0.267 155 E C -2.078 174.411 176.600 -0.184 0.000 1.045 155 E CA -1.770 54.595 56.400 -0.060 0.000 0.884 155 E CB 0.916 30.633 29.700 0.027 0.000 1.106 155 E HN 0.300 nan 8.360 nan 0.000 0.408 156 P HA 0.007 nan 4.420 nan 0.000 0.279 156 P C -0.767 176.212 177.300 -0.534 0.000 1.282 156 P CA -0.485 62.401 63.100 -0.356 0.000 0.788 156 P CB 0.545 32.087 31.700 -0.263 0.000 1.139 157 N N 0.092 118.618 118.700 -0.289 0.000 2.415 157 N HA 0.047 4.786 4.740 -0.000 0.000 0.246 157 N C 0.551 175.949 175.510 -0.187 0.000 1.078 157 N CA -0.020 52.918 53.050 -0.186 0.000 0.942 157 N CB -0.175 38.289 38.487 -0.038 0.000 1.140 157 N HN 0.226 nan 8.380 nan 0.000 0.501 158 Y N 1.820 122.077 120.300 -0.072 0.000 2.220 158 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 158 Y C 1.834 177.702 175.900 -0.053 0.000 1.129 158 Y CA 0.784 58.800 58.100 -0.139 0.000 1.161 158 Y CB 0.075 38.344 38.460 -0.319 0.000 0.997 158 Y HN 0.457 nan 8.280 nan 0.000 0.522 159 D N 0.314 120.781 120.400 0.112 0.000 2.123 159 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 159 D C 1.925 178.242 176.300 0.028 0.000 0.992 159 D CA 1.394 55.428 54.000 0.057 0.000 0.833 159 D CB -0.319 40.505 40.800 0.040 0.000 0.954 159 D HN 0.470 nan 8.370 nan 0.000 0.455 160 E N 0.254 120.471 120.200 0.028 0.000 2.085 160 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 160 E C 2.172 178.687 176.600 -0.143 0.000 0.994 160 E CA 0.721 57.123 56.400 0.003 0.000 0.801 160 E CB 0.228 29.988 29.700 0.101 0.000 0.743 160 E HN 0.035 nan 8.360 nan 0.000 0.453 161 V N 0.217 120.070 119.914 -0.101 0.000 2.307 161 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 161 V C 2.376 178.401 176.094 -0.115 0.000 1.045 161 V CA 1.385 63.565 62.300 -0.200 0.000 1.024 161 V CB -0.381 31.513 31.823 0.119 0.000 0.651 161 V HN 0.175 nan 8.190 nan 0.000 0.449 162 V N 0.873 120.794 119.914 0.012 0.000 2.287 162 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 162 V C 2.365 178.441 176.094 -0.029 0.000 1.053 162 V CA 2.252 64.563 62.300 0.018 0.000 1.027 162 V CB -0.958 30.891 31.823 0.043 0.000 0.646 162 V HN 0.571 nan 8.190 nan 0.000 0.447 163 N N 0.275 118.950 118.700 -0.042 0.000 2.149 163 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 163 N C 1.843 177.315 175.510 -0.064 0.000 1.019 163 N CA 1.487 54.512 53.050 -0.040 0.000 0.857 163 N CB -0.354 38.117 38.487 -0.027 0.000 0.997 163 N HN 0.393 nan 8.380 nan 0.000 0.426 164 K N 1.034 121.352 120.400 -0.137 0.000 2.103 164 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 164 K C 1.778 178.319 176.600 -0.098 0.000 1.052 164 K CA 0.461 56.657 56.287 -0.151 0.000 0.945 164 K CB -0.305 31.981 32.500 -0.357 0.000 0.722 164 K HN -0.092 nan 8.250 nan 0.000 0.443 165 V N 1.247 121.102 119.914 -0.097 0.000 2.407 165 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 165 V C 1.933 178.014 176.094 -0.021 0.000 1.055 165 V CA 1.873 64.145 62.300 -0.045 0.000 1.049 165 V CB -0.385 31.422 31.823 -0.027 0.000 0.662 165 V HN 0.328 nan 8.190 nan 0.000 0.455 166 K N -0.097 120.291 120.400 -0.020 0.000 2.147 166 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 166 K C 2.020 178.617 176.600 -0.005 0.000 1.049 166 K CA 1.440 57.722 56.287 -0.008 0.000 0.936 166 K CB -0.139 32.357 32.500 -0.006 0.000 0.722 166 K HN 0.583 nan 8.250 nan 0.000 0.446 167 E N 0.485 120.680 120.200 -0.009 0.000 2.216 167 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 167 E C 0.625 177.228 176.600 0.005 0.000 0.988 167 E CA 0.331 56.730 56.400 -0.000 0.000 0.834 167 E CB 0.106 29.807 29.700 0.001 0.000 0.772 167 E HN 0.200 nan 8.360 nan 0.000 0.479 168 L N 0.000 121.225 121.223 0.003 0.000 2.949 168 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 168 L CA 0.000 54.846 54.840 0.010 0.000 0.813 168 L CB 0.000 42.068 42.059 0.014 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502