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 3g3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcPSQCScSG TTVDCSGKSL ASVPTGIPTT TQVLYLYDNR ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE RSLTHIWLLN NPWDcAcSDI LYLSRWISQH PWLVFGYLNL DHDSARcSGT DATA SEQUENCE NTPVRAVTKA STSPSKcPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 c N 4.394 122.997 118.600 0.006 0.000 2.369 2 c HA 0.806 5.378 4.570 0.004 0.000 0.358 2 c C -1.988 172.106 174.090 0.007 0.000 1.274 2 c CA -1.541 54.792 56.329 0.007 0.000 1.935 2 c CB 0.012 42.526 42.510 0.007 0.000 2.431 2 c HN 0.714 nan 8.230 nan 0.000 0.545 3 P HA 0.133 nan 4.420 nan 0.000 0.266 3 P C 0.632 177.934 177.300 0.004 0.000 1.195 3 P CA 0.239 63.343 63.100 0.007 0.000 0.768 3 P CB 0.632 32.339 31.700 0.011 0.000 0.838 4 S N 1.655 117.356 115.700 0.002 0.000 2.382 4 S HA -0.199 4.273 4.470 0.004 0.000 0.228 4 S C 1.325 175.924 174.600 -0.001 0.000 1.027 4 S CA 1.302 59.502 58.200 0.000 0.000 0.991 4 S CB -0.519 62.680 63.200 -0.001 0.000 0.823 4 S HN 0.581 nan 8.310 nan 0.000 0.469 5 Q N -0.092 119.707 119.800 -0.002 0.000 2.482 5 Q HA 0.199 4.542 4.340 0.004 0.000 0.209 5 Q C 0.010 176.006 176.000 -0.006 0.000 0.961 5 Q CA 0.225 56.025 55.803 -0.006 0.000 0.945 5 Q CB -0.298 28.436 28.738 -0.007 0.000 1.012 5 Q HN 0.445 nan 8.270 nan 0.000 0.515 6 C N 0.286 119.586 119.300 -0.001 0.000 2.507 6 C HA 0.632 5.094 4.460 0.004 0.000 0.319 6 C C 0.103 175.097 174.990 0.007 0.000 1.208 6 C CA -1.246 57.773 59.018 0.003 0.000 1.619 6 C CB 1.767 29.512 27.740 0.009 0.000 2.230 6 C HN 0.235 nan 8.230 nan 0.000 0.492 7 S N 0.741 116.448 115.700 0.011 0.000 2.565 7 S HA 0.526 4.998 4.470 0.004 0.000 0.274 7 S C -0.557 174.057 174.600 0.024 0.000 1.309 7 S CA -0.449 57.761 58.200 0.017 0.000 1.043 7 S CB 0.421 63.633 63.200 0.020 0.000 0.939 7 S HN 0.822 nan 8.310 nan 0.000 0.504 8 c N 2.483 121.095 118.600 0.020 0.000 2.571 8 c HA 0.601 5.173 4.570 0.004 0.000 0.343 8 c C 0.288 174.387 174.090 0.016 0.000 1.082 8 c CA -0.930 55.409 56.329 0.017 0.000 1.339 8 c CB 0.469 42.984 42.510 0.009 0.000 1.893 8 c HN 0.828 nan 8.230 nan 0.000 0.445 9 S N 2.492 118.204 115.700 0.020 0.000 2.498 9 S HA 0.624 5.096 4.470 0.004 0.000 0.324 9 S C 0.805 175.411 174.600 0.010 0.000 1.071 9 S CA 1.064 59.275 58.200 0.019 0.000 1.113 9 S CB 0.240 63.458 63.200 0.030 0.000 0.976 9 S HN 1.783 nan 8.310 nan 0.000 0.462 10 G N 4.322 113.126 108.800 0.006 0.000 2.629 10 G HA2 -0.368 3.595 3.960 0.004 0.000 0.313 10 G HA3 -0.368 3.595 3.960 0.004 0.000 0.313 10 G C 0.862 175.759 174.900 -0.005 0.000 1.217 10 G CA 0.938 46.039 45.100 0.002 0.000 0.994 10 G HN 1.552 nan 8.290 nan 0.000 0.549 11 T N -1.769 112.778 114.554 -0.012 0.000 3.122 11 T HA 0.481 4.833 4.350 0.004 0.000 0.250 11 T C 0.760 175.432 174.700 -0.047 0.000 1.067 11 T CA 1.252 63.338 62.100 -0.023 0.000 0.966 11 T CB 0.202 69.057 68.868 -0.021 0.000 1.002 11 T HN 0.667 nan 8.240 nan 0.000 0.542 12 T N 2.469 116.995 114.554 -0.046 0.000 2.799 12 T HA 0.560 4.913 4.350 0.004 0.000 0.286 12 T C -0.467 174.200 174.700 -0.055 0.000 0.973 12 T CA -0.421 61.627 62.100 -0.086 0.000 1.035 12 T CB 1.538 70.380 68.868 -0.043 0.000 0.932 12 T HN 0.093 nan 8.240 nan 0.000 0.469 13 V N 3.689 123.548 119.914 -0.092 0.000 2.409 13 V HA 0.411 4.533 4.120 0.004 0.000 0.291 13 V C -0.452 175.641 176.094 -0.003 0.000 1.020 13 V CA -0.846 61.434 62.300 -0.032 0.000 0.848 13 V CB 1.821 33.629 31.823 -0.024 0.000 0.990 13 V HN 0.798 nan 8.190 nan 0.000 0.430 14 D N 3.554 123.999 120.400 0.075 0.000 2.461 14 D HA 0.345 4.987 4.640 0.004 0.000 0.240 14 D C 0.166 176.490 176.300 0.040 0.000 1.094 14 D CA -0.306 53.789 54.000 0.160 0.000 0.868 14 D CB 1.291 42.225 40.800 0.224 0.000 1.062 14 D HN 0.579 nan 8.370 nan 0.000 0.530 15 C N 2.508 121.812 119.300 0.007 0.000 2.778 15 C HA 0.269 4.731 4.460 0.004 0.000 0.294 15 C C 1.064 175.968 174.990 -0.144 0.000 1.331 15 C CA -0.698 58.293 59.018 -0.045 0.000 1.741 15 C CB -1.992 25.743 27.740 -0.008 0.000 2.106 15 C HN 0.578 nan 8.230 nan 0.000 0.603 16 S N 0.561 116.080 115.700 -0.301 0.000 2.585 16 S HA 0.475 4.947 4.470 0.004 0.000 0.273 16 S C 1.105 175.499 174.600 -0.343 0.000 1.339 16 S CA 0.756 58.584 58.200 -0.620 0.000 1.028 16 S CB 0.604 62.850 63.200 -1.589 0.000 0.906 16 S HN 1.520 nan 8.310 nan 0.000 0.528 17 G N 1.512 110.155 108.800 -0.262 0.000 2.273 17 G HA2 -0.266 3.696 3.960 0.004 0.000 0.280 17 G HA3 -0.266 3.696 3.960 0.004 0.000 0.280 17 G C 0.103 174.953 174.900 -0.083 0.000 1.047 17 G CA 0.526 45.550 45.100 -0.127 0.000 0.869 17 G HN 0.777 nan 8.290 nan 0.000 0.502 18 K N -0.282 120.072 120.400 -0.076 0.000 2.676 18 K HA 0.405 4.728 4.320 0.004 0.000 0.205 18 K C 1.465 178.046 176.600 -0.032 0.000 1.084 18 K CA 0.259 56.516 56.287 -0.050 0.000 1.057 18 K CB 0.471 32.941 32.500 -0.050 0.000 0.791 18 K HN 0.360 nan 8.250 nan 0.000 0.484 19 S N 0.686 116.369 115.700 -0.028 0.000 3.225 19 S HA -0.195 4.277 4.470 0.004 0.000 0.308 19 S C 0.496 175.089 174.600 -0.012 0.000 1.270 19 S CA 0.616 58.806 58.200 -0.017 0.000 1.011 19 S CB -1.604 61.588 63.200 -0.014 0.000 1.138 19 S HN 0.417 nan 8.310 nan 0.000 0.661 20 L N 0.050 121.265 121.223 -0.014 0.000 2.543 20 L HA 0.132 4.474 4.340 0.004 0.000 0.285 20 L C 1.365 178.235 176.870 -0.001 0.000 1.236 20 L CA 0.726 55.562 54.840 -0.007 0.000 0.871 20 L CB 0.122 42.178 42.059 -0.005 0.000 1.121 20 L HN 0.342 nan 8.230 nan 0.000 0.501 21 A N 1.664 124.483 122.820 -0.001 0.000 2.259 21 A HA 0.240 4.562 4.320 0.004 0.000 0.213 21 A C 0.692 178.276 177.584 0.001 0.000 1.209 21 A CA 0.644 52.681 52.037 -0.000 0.000 0.910 21 A CB 0.295 19.293 19.000 -0.004 0.000 0.946 21 A HN 0.726 nan 8.150 nan 0.000 0.497 22 S N -1.550 114.150 115.700 0.000 0.000 2.651 22 S HA 0.589 5.061 4.470 0.004 0.000 0.279 22 S C -0.836 173.767 174.600 0.004 0.000 1.148 22 S CA -0.543 57.655 58.200 -0.003 0.000 0.837 22 S CB 1.187 64.378 63.200 -0.015 0.000 1.138 22 S HN 0.316 nan 8.310 nan 0.000 0.478 23 V N 3.117 123.031 119.914 -0.001 0.000 2.470 23 V HA 0.312 4.435 4.120 0.004 0.000 0.276 23 V C -2.015 174.083 176.094 0.007 0.000 1.040 23 V CA -1.099 61.213 62.300 0.019 0.000 1.008 23 V CB 0.132 31.959 31.823 0.006 0.000 0.990 23 V HN 0.784 nan 8.190 nan 0.000 0.477 24 P HA 0.011 nan 4.420 nan 0.000 0.266 24 P C 0.132 177.436 177.300 0.007 0.000 1.186 24 P CA 0.377 63.484 63.100 0.012 0.000 0.767 24 P CB 0.282 31.993 31.700 0.019 0.000 0.820 25 T N 0.914 115.467 114.554 -0.001 0.000 2.882 25 T HA 0.447 4.799 4.350 0.004 0.000 0.287 25 T C 1.152 175.856 174.700 0.006 0.000 1.014 25 T CA 0.769 62.868 62.100 -0.003 0.000 1.049 25 T CB -0.301 68.561 68.868 -0.010 0.000 1.001 25 T HN 0.765 nan 8.240 nan 0.000 0.525 26 G N 2.935 111.739 108.800 0.007 0.000 2.136 26 G HA2 -0.181 3.782 3.960 0.004 0.000 0.242 26 G HA3 -0.181 3.782 3.960 0.004 0.000 0.242 26 G C 0.325 175.236 174.900 0.018 0.000 0.989 26 G CA 0.001 45.108 45.100 0.011 0.000 0.682 26 G HN 0.823 nan 8.290 nan 0.000 0.522 27 I N 1.425 122.012 120.570 0.029 0.000 2.742 27 I HA 0.092 4.264 4.170 0.004 0.000 0.287 27 I C -1.396 174.740 176.117 0.033 0.000 1.186 27 I CA -1.089 60.233 61.300 0.037 0.000 1.417 27 I CB -0.107 37.932 38.000 0.066 0.000 1.377 27 I HN -0.050 nan 8.210 nan 0.000 0.556 28 P HA 0.020 nan 4.420 nan 0.000 0.269 28 P C 1.019 178.333 177.300 0.025 0.000 1.209 28 P CA -0.079 63.033 63.100 0.019 0.000 0.776 28 P CB 0.415 32.122 31.700 0.012 0.000 0.876 29 T N -2.923 111.646 114.554 0.024 0.000 3.163 29 T HA -0.064 4.289 4.350 0.004 0.000 0.260 29 T C 1.012 175.727 174.700 0.025 0.000 1.156 29 T CA 1.290 63.408 62.100 0.030 0.000 1.072 29 T CB -1.079 67.805 68.868 0.028 0.000 0.937 29 T HN 0.502 nan 8.240 nan 0.000 0.528 30 T N -1.978 112.586 114.554 0.016 0.000 3.044 30 T HA 0.198 4.550 4.350 0.004 0.000 0.260 30 T C 0.643 175.343 174.700 0.001 0.000 1.019 30 T CA -0.361 61.745 62.100 0.010 0.000 0.921 30 T CB -0.409 68.464 68.868 0.008 0.000 1.053 30 T HN 0.280 nan 8.240 nan 0.000 0.533 31 T N 3.223 117.778 114.554 0.000 0.000 2.939 31 T HA 0.015 4.367 4.350 0.004 0.000 0.312 31 T C 0.854 175.537 174.700 -0.028 0.000 1.064 31 T CA 0.403 62.493 62.100 -0.017 0.000 1.136 31 T CB 0.765 69.625 68.868 -0.013 0.000 1.035 31 T HN 0.447 nan 8.240 nan 0.000 0.538 32 Q N 0.706 120.475 119.800 -0.052 0.000 2.422 32 Q HA 0.231 4.573 4.340 0.004 0.000 0.255 32 Q C -0.087 175.848 176.000 -0.107 0.000 0.864 32 Q CA 0.108 55.874 55.803 -0.060 0.000 0.968 32 Q CB 0.908 29.621 28.738 -0.043 0.000 1.130 32 Q HN 0.445 nan 8.270 nan 0.000 0.556 33 V N 1.909 121.725 119.914 -0.163 0.000 2.495 33 V HA 0.419 4.541 4.120 0.004 0.000 0.298 33 V C -1.190 174.677 176.094 -0.378 0.000 1.031 33 V CA -0.768 61.350 62.300 -0.304 0.000 0.871 33 V CB 2.022 33.608 31.823 -0.394 0.000 0.988 33 V HN 0.098 nan 8.190 nan 0.000 0.432 34 L N 5.895 126.883 121.223 -0.392 0.000 2.446 34 L HA 0.608 4.950 4.340 0.004 0.000 0.268 34 L C -1.580 175.188 176.870 -0.170 0.000 0.975 34 L CA -0.238 54.450 54.840 -0.253 0.000 0.848 34 L CB 1.352 43.346 42.059 -0.108 0.000 1.225 34 L HN 0.520 nan 8.230 nan 0.000 0.410 35 Y N 5.974 126.298 120.300 0.040 0.000 2.335 35 Y HA 0.521 5.075 4.550 0.006 0.000 0.339 35 Y C 0.500 176.373 175.900 -0.045 0.000 0.987 35 Y CA -0.764 57.377 58.100 0.067 0.000 1.140 35 Y CB 1.435 39.924 38.460 0.048 0.000 1.173 35 Y HN 0.522 nan 8.280 nan 0.000 0.486 36 L N 4.092 125.414 121.223 0.164 0.000 3.333 36 L HA 0.202 4.544 4.340 0.004 0.000 0.299 36 L C -0.558 176.341 176.870 0.049 0.000 1.256 36 L CA -0.495 54.387 54.840 0.070 0.000 1.037 36 L CB 0.139 42.284 42.059 0.144 0.000 1.423 36 L HN 0.566 nan 8.230 nan 0.000 0.605 37 Y N -1.975 118.373 120.300 0.081 0.000 2.314 37 Y HA 0.416 4.967 4.550 0.003 0.000 0.334 37 Y C 0.684 176.591 175.900 0.011 0.000 1.266 37 Y CA -1.183 56.938 58.100 0.035 0.000 1.391 37 Y CB 0.137 38.593 38.460 -0.007 0.000 1.306 37 Y HN 0.158 nan 8.280 nan 0.000 0.558 38 D N 0.827 121.339 120.400 0.186 0.000 2.760 38 D HA -0.243 4.399 4.640 0.004 0.000 0.244 38 D C -1.388 174.912 176.300 0.001 0.000 1.123 38 D CA 1.184 55.239 54.000 0.092 0.000 0.719 38 D CB -1.304 39.580 40.800 0.140 0.000 1.045 38 D HN 0.958 nan 8.370 nan 0.000 0.426 39 N N -0.440 118.270 118.700 0.017 0.000 3.439 39 N HA 0.553 5.295 4.740 0.004 0.000 0.343 39 N C -0.185 175.335 175.510 0.016 0.000 1.597 39 N CA -0.867 52.184 53.050 0.002 0.000 0.733 39 N CB 0.941 39.429 38.487 0.000 0.000 1.973 39 N HN -0.027 nan 8.380 nan 0.000 0.646 40 R N 0.671 121.178 120.500 0.012 0.000 2.776 40 R HA 0.430 4.773 4.340 0.004 0.000 0.391 40 R C -0.912 175.397 176.300 0.016 0.000 1.116 40 R CA -0.225 55.883 56.100 0.013 0.000 1.056 40 R CB -0.037 30.266 30.300 0.005 0.000 1.369 40 R HN 0.415 nan 8.270 nan 0.000 0.590 41 I N 0.836 121.422 120.570 0.027 0.000 2.496 41 I HA 0.008 4.180 4.170 0.004 0.000 0.285 41 I C 1.504 177.638 176.117 0.028 0.000 1.080 41 I CA 0.382 61.700 61.300 0.030 0.000 1.404 41 I CB 1.485 39.515 38.000 0.050 0.000 1.403 41 I HN 0.275 nan 8.210 nan 0.000 0.539 42 T N 1.579 116.142 114.554 0.015 0.000 2.971 42 T HA 0.212 4.564 4.350 0.004 0.000 0.252 42 T C 0.240 174.943 174.700 0.005 0.000 1.022 42 T CA -0.250 61.855 62.100 0.009 0.000 0.980 42 T CB 0.202 69.070 68.868 0.001 0.000 1.044 42 T HN 0.673 nan 8.240 nan 0.000 0.501 43 K N 0.678 121.078 120.400 0.001 0.000 2.555 43 K HA 0.693 5.015 4.320 0.004 0.000 0.279 43 K C -2.068 174.519 176.600 -0.022 0.000 0.986 43 K CA -1.210 55.070 56.287 -0.011 0.000 0.880 43 K CB 1.382 33.868 32.500 -0.023 0.000 1.474 43 K HN 0.105 nan 8.250 nan 0.000 0.433 44 L N 1.412 122.607 121.223 -0.047 0.000 2.386 44 L HA 0.457 4.799 4.340 0.004 0.000 0.271 44 L C -0.479 176.310 176.870 -0.134 0.000 0.993 44 L CA -1.277 53.501 54.840 -0.102 0.000 0.819 44 L CB 1.915 43.904 42.059 -0.117 0.000 1.294 44 L HN 0.617 nan 8.230 nan 0.000 0.414 45 E N 2.463 122.566 120.200 -0.161 0.000 2.384 45 E HA 0.195 4.547 4.350 0.004 0.000 0.266 45 E C -2.293 174.206 176.600 -0.169 0.000 1.012 45 E CA -1.907 54.408 56.400 -0.142 0.000 0.901 45 E CB 0.181 29.804 29.700 -0.128 0.000 0.967 45 E HN 0.248 nan 8.360 nan 0.000 0.435 46 P HA -0.062 nan 4.420 nan 0.000 0.263 46 P C 0.803 178.025 177.300 -0.130 0.000 1.175 46 P CA 1.181 64.207 63.100 -0.125 0.000 0.761 46 P CB 0.335 31.982 31.700 -0.089 0.000 0.794 47 G N 1.750 110.472 108.800 -0.130 0.000 2.184 47 G HA2 -0.337 3.625 3.960 0.004 0.000 0.264 47 G HA3 -0.337 3.625 3.960 0.004 0.000 0.264 47 G C 1.044 175.856 174.900 -0.146 0.000 0.975 47 G CA 0.198 45.238 45.100 -0.100 0.000 0.642 47 G HN 0.533 nan 8.290 nan 0.000 0.536 48 V N -0.571 119.171 119.914 -0.287 0.000 2.453 48 V HA -0.099 4.023 4.120 0.004 0.000 0.252 48 V C 2.174 178.026 176.094 -0.403 0.000 1.068 48 V CA 2.965 65.007 62.300 -0.429 0.000 1.070 48 V CB -0.390 31.027 31.823 -0.676 0.000 0.664 48 V HN 0.467 nan 8.190 nan 0.000 0.461 49 F N -0.491 119.470 119.950 0.018 0.000 2.721 49 F HA 0.270 4.799 4.527 0.003 0.000 0.301 49 F C 1.763 177.591 175.800 0.046 0.000 1.096 49 F CA -0.072 57.958 58.000 0.050 0.000 1.308 49 F CB -0.576 38.487 39.000 0.105 0.000 1.086 49 F HN 0.174 nan 8.300 nan 0.000 0.587 50 D N 0.997 121.482 120.400 0.143 0.000 2.190 50 D HA -0.178 4.464 4.640 0.004 0.000 0.200 50 D C 2.012 178.368 176.300 0.093 0.000 0.992 50 D CA 1.245 55.307 54.000 0.104 0.000 0.854 50 D CB -0.138 40.689 40.800 0.044 0.000 0.936 50 D HN 0.385 nan 8.370 nan 0.000 0.462 51 R N -0.203 120.348 120.500 0.086 0.000 2.300 51 R HA 0.194 4.536 4.340 0.004 0.000 0.199 51 R C 0.680 177.027 176.300 0.078 0.000 0.920 51 R CA 0.057 56.197 56.100 0.067 0.000 1.046 51 R CB 0.020 30.347 30.300 0.046 0.000 0.984 51 R HN 0.105 nan 8.270 nan 0.000 0.493 52 L N 3.233 124.524 121.223 0.113 0.000 2.719 52 L HA 0.177 4.519 4.340 0.004 0.000 0.236 52 L C 0.940 177.860 176.870 0.083 0.000 1.285 52 L CA -0.260 54.643 54.840 0.105 0.000 1.222 52 L CB 0.581 42.733 42.059 0.155 0.000 1.493 52 L HN 0.261 nan 8.230 nan 0.000 0.415 53 T N -3.944 110.650 114.554 0.066 0.000 3.085 53 T HA -0.080 4.272 4.350 0.004 0.000 0.263 53 T C 1.451 176.175 174.700 0.040 0.000 1.127 53 T CA 0.390 62.525 62.100 0.059 0.000 1.103 53 T CB 0.105 69.005 68.868 0.053 0.000 0.921 53 T HN 0.247 nan 8.240 nan 0.000 0.510 54 Q N 0.528 120.346 119.800 0.029 0.000 2.403 54 Q HA 0.393 4.735 4.340 0.004 0.000 0.203 54 Q C 0.631 176.631 176.000 0.000 0.000 0.932 54 Q CA -0.128 55.685 55.803 0.015 0.000 0.945 54 Q CB -0.366 28.378 28.738 0.011 0.000 1.045 54 Q HN 0.569 nan 8.270 nan 0.000 0.511 55 L N 1.736 122.956 121.223 -0.005 0.000 2.540 55 L HA -0.066 4.276 4.340 0.004 0.000 0.276 55 L C 1.419 178.269 176.870 -0.034 0.000 1.212 55 L CA 0.822 55.640 54.840 -0.037 0.000 0.893 55 L CB 0.459 42.480 42.059 -0.062 0.000 1.138 55 L HN 0.218 nan 8.230 nan 0.000 0.491 56 T N -0.030 114.496 114.554 -0.047 0.000 2.964 56 T HA 0.133 4.485 4.350 0.004 0.000 0.249 56 T C 0.628 175.301 174.700 -0.045 0.000 1.000 56 T CA -0.343 61.737 62.100 -0.032 0.000 0.992 56 T CB 0.361 69.217 68.868 -0.020 0.000 1.087 56 T HN 0.531 nan 8.240 nan 0.000 0.489 57 R N 0.150 120.603 120.500 -0.078 0.000 2.533 57 R HA 0.653 4.996 4.340 0.004 0.000 0.288 57 R C -2.388 173.839 176.300 -0.121 0.000 1.039 57 R CA -0.942 55.111 56.100 -0.079 0.000 0.909 57 R CB 1.682 31.943 30.300 -0.065 0.000 1.195 57 R HN 0.238 nan 8.270 nan 0.000 0.438 58 L N 3.957 125.120 121.223 -0.100 0.000 2.406 58 L HA 0.477 4.819 4.340 0.004 0.000 0.270 58 L C -1.765 175.095 176.870 -0.016 0.000 0.982 58 L CA -0.368 54.401 54.840 -0.118 0.000 0.843 58 L CB 1.870 43.782 42.059 -0.244 0.000 1.225 58 L HN 0.591 nan 8.230 nan 0.000 0.412 59 D N 5.866 126.323 120.400 0.094 0.000 2.373 59 D HA 0.408 5.050 4.640 0.004 0.000 0.227 59 D C 0.555 176.979 176.300 0.207 0.000 1.091 59 D CA 0.138 54.244 54.000 0.176 0.000 0.840 59 D CB 1.717 42.731 40.800 0.356 0.000 1.060 59 D HN 0.521 nan 8.370 nan 0.000 0.502 60 L N 1.726 123.053 121.223 0.175 0.000 2.959 60 L HA 0.125 4.467 4.340 0.004 0.000 0.259 60 L C 0.580 177.563 176.870 0.190 0.000 1.185 60 L CA -0.341 54.621 54.840 0.204 0.000 0.998 60 L CB 0.142 42.346 42.059 0.242 0.000 1.337 60 L HN 0.334 nan 8.230 nan 0.000 0.555 61 D N -0.748 119.757 120.400 0.175 0.000 2.358 61 D HA -0.013 4.629 4.640 0.004 0.000 0.244 61 D C -0.107 176.279 176.300 0.142 0.000 1.163 61 D CA -0.334 53.751 54.000 0.141 0.000 0.945 61 D CB 0.663 41.512 40.800 0.083 0.000 1.152 61 D HN -0.008 nan 8.370 nan 0.000 0.451 62 N N 0.468 119.234 118.700 0.109 0.000 2.738 62 N HA -0.178 4.564 4.740 0.004 0.000 0.249 62 N C -0.773 174.788 175.510 0.086 0.000 1.047 62 N CA 0.606 53.710 53.050 0.090 0.000 0.707 62 N CB -1.358 37.185 38.487 0.094 0.000 0.937 62 N HN 0.552 nan 8.380 nan 0.000 0.545 63 N N 0.256 119.004 118.700 0.080 0.000 3.223 63 N HA 0.354 5.096 4.740 0.004 0.000 0.350 63 N C 0.148 175.683 175.510 0.042 0.000 1.425 63 N CA -0.351 52.737 53.050 0.064 0.000 0.668 63 N CB 0.471 39.007 38.487 0.082 0.000 1.435 63 N HN 0.120 nan 8.380 nan 0.000 0.569 64 Q N 0.445 120.265 119.800 0.034 0.000 2.144 64 Q HA 0.365 4.707 4.340 0.004 0.000 0.305 64 Q C -1.043 174.963 176.000 0.011 0.000 0.876 64 Q CA -0.107 55.705 55.803 0.016 0.000 1.130 64 Q CB 0.406 29.149 28.738 0.009 0.000 1.267 64 Q HN 0.295 nan 8.270 nan 0.000 0.433 65 L N 0.818 122.054 121.223 0.023 0.000 2.397 65 L HA 0.221 4.563 4.340 0.004 0.000 0.271 65 L C 1.277 178.144 176.870 -0.005 0.000 1.148 65 L CA 0.198 55.051 54.840 0.022 0.000 0.825 65 L CB 0.600 42.693 42.059 0.057 0.000 1.117 65 L HN 0.271 nan 8.230 nan 0.000 0.456 66 T N -1.467 113.083 114.554 -0.007 0.000 2.969 66 T HA 0.279 4.631 4.350 0.004 0.000 0.250 66 T C 0.254 174.948 174.700 -0.010 0.000 1.021 66 T CA -0.189 61.898 62.100 -0.021 0.000 1.003 66 T CB 0.598 69.456 68.868 -0.017 0.000 1.040 66 T HN 0.300 nan 8.240 nan 0.000 0.492 67 V N 0.566 120.483 119.914 0.005 0.000 3.147 67 V HA 0.546 4.668 4.120 0.004 0.000 0.299 67 V C -1.998 174.103 176.094 0.011 0.000 1.302 67 V CA -1.316 60.990 62.300 0.010 0.000 1.015 67 V CB 2.435 34.255 31.823 -0.005 0.000 1.086 67 V HN 0.396 nan 8.190 nan 0.000 0.437 68 L N 5.647 126.873 121.223 0.004 0.000 2.334 68 L HA 0.632 4.974 4.340 0.004 0.000 0.276 68 L C -2.229 174.588 176.870 -0.088 0.000 1.014 68 L CA -1.785 53.032 54.840 -0.038 0.000 0.815 68 L CB 2.193 44.228 42.059 -0.039 0.000 1.268 68 L HN 0.492 nan 8.230 nan 0.000 0.428 69 P HA 0.087 nan 4.420 nan 0.000 0.269 69 P C -0.629 176.576 177.300 -0.159 0.000 1.209 69 P CA -0.370 62.653 63.100 -0.128 0.000 0.776 69 P CB 0.705 32.322 31.700 -0.138 0.000 0.876 70 A N 1.883 124.625 122.820 -0.130 0.000 2.477 70 A HA 0.455 4.777 4.320 0.004 0.000 0.246 70 A C 1.470 178.978 177.584 -0.126 0.000 1.078 70 A CA 0.572 52.528 52.037 -0.135 0.000 0.770 70 A CB -1.092 17.842 19.000 -0.110 0.000 1.011 70 A HN 0.910 nan 8.150 nan 0.000 0.494 71 G N 0.967 109.693 108.800 -0.123 0.000 2.176 71 G HA2 -0.245 3.717 3.960 0.004 0.000 0.253 71 G HA3 -0.245 3.717 3.960 0.004 0.000 0.253 71 G C 1.103 175.954 174.900 -0.083 0.000 0.979 71 G CA 0.826 45.880 45.100 -0.077 0.000 0.641 71 G HN 1.698 nan 8.290 nan 0.000 0.530 72 V N -0.301 119.490 119.914 -0.206 0.000 2.469 72 V HA -0.003 4.119 4.120 0.004 0.000 0.251 72 V C 1.970 177.972 176.094 -0.154 0.000 1.064 72 V CA 2.750 64.877 62.300 -0.287 0.000 1.066 72 V CB -0.390 31.131 31.823 -0.503 0.000 0.667 72 V HN 0.457 nan 8.190 nan 0.000 0.461 73 F N -0.510 119.538 119.950 0.163 0.000 2.639 73 F HA 0.335 4.864 4.527 0.003 0.000 0.302 73 F C 1.520 177.392 175.800 0.119 0.000 1.097 73 F CA -0.528 57.569 58.000 0.162 0.000 1.294 73 F CB -0.360 38.742 39.000 0.170 0.000 1.027 73 F HN 0.169 nan 8.300 nan 0.000 0.550 74 D N 0.401 120.926 120.400 0.210 0.000 2.219 74 D HA -0.093 4.549 4.640 0.004 0.000 0.205 74 D C 1.976 178.358 176.300 0.135 0.000 0.970 74 D CA 1.133 55.223 54.000 0.150 0.000 0.851 74 D CB 0.107 40.957 40.800 0.083 0.000 0.943 74 D HN 0.008 nan 8.370 nan 0.000 0.488 75 K N -0.236 120.248 120.400 0.140 0.000 2.400 75 K HA 0.208 4.530 4.320 0.004 0.000 0.194 75 K C 0.557 177.229 176.600 0.119 0.000 1.033 75 K CA 0.048 56.404 56.287 0.116 0.000 1.021 75 K CB 0.209 32.774 32.500 0.108 0.000 0.808 75 K HN 0.116 nan 8.250 nan 0.000 0.505 76 L N 2.134 123.446 121.223 0.148 0.000 2.672 76 L HA 0.062 4.404 4.340 0.004 0.000 0.238 76 L C 0.870 177.793 176.870 0.088 0.000 1.392 76 L CA -0.026 54.883 54.840 0.115 0.000 1.238 76 L CB -0.754 41.382 42.059 0.129 0.000 1.548 76 L HN 0.215 nan 8.230 nan 0.000 0.423 77 T N -3.858 110.745 114.554 0.082 0.000 3.051 77 T HA -0.138 4.215 4.350 0.004 0.000 0.269 77 T C 1.318 176.054 174.700 0.061 0.000 1.127 77 T CA 0.797 62.943 62.100 0.077 0.000 1.107 77 T CB 0.012 68.923 68.868 0.073 0.000 0.898 77 T HN 0.490 nan 8.240 nan 0.000 0.517 78 Q N -0.088 119.740 119.800 0.047 0.000 2.219 78 Q HA 0.375 4.717 4.340 0.004 0.000 0.209 78 Q C -0.243 175.772 176.000 0.024 0.000 0.854 78 Q CA -0.423 55.402 55.803 0.035 0.000 0.960 78 Q CB 0.370 29.124 28.738 0.027 0.000 1.116 78 Q HN 0.410 nan 8.270 nan 0.000 0.500 79 L N 1.626 122.860 121.223 0.018 0.000 2.361 79 L HA 0.047 4.389 4.340 0.004 0.000 0.278 79 L C 1.158 178.032 176.870 0.006 0.000 1.113 79 L CA 0.749 55.583 54.840 -0.010 0.000 0.849 79 L CB 0.975 43.007 42.059 -0.045 0.000 1.155 79 L HN 0.080 nan 8.230 nan 0.000 0.452 80 T N 0.818 115.380 114.554 0.015 0.000 3.018 80 T HA 0.219 4.571 4.350 0.004 0.000 0.246 80 T C 0.595 175.341 174.700 0.076 0.000 1.026 80 T CA 0.061 62.194 62.100 0.056 0.000 1.081 80 T CB 0.044 68.955 68.868 0.071 0.000 0.970 80 T HN 0.596 nan 8.240 nan 0.000 0.475 81 Q N 0.572 120.400 119.800 0.047 0.000 2.340 81 Q HA 0.703 5.045 4.340 0.004 0.000 0.268 81 Q C -2.102 173.929 176.000 0.052 0.000 1.031 81 Q CA -0.881 54.985 55.803 0.105 0.000 0.804 81 Q CB 2.703 31.514 28.738 0.122 0.000 1.286 81 Q HN 0.247 nan 8.270 nan 0.000 0.448 82 L N 2.131 123.415 121.223 0.102 0.000 2.491 82 L HA 0.409 4.751 4.340 0.004 0.000 0.267 82 L C -1.143 175.848 176.870 0.200 0.000 0.971 82 L CA -0.115 54.725 54.840 0.000 0.000 0.857 82 L CB 2.055 43.958 42.059 -0.260 0.000 1.226 82 L HN 0.669 nan 8.230 nan 0.000 0.408 83 S N 4.567 120.374 115.700 0.178 0.000 2.462 83 S HA 0.681 5.154 4.470 0.004 0.000 0.294 83 S C 0.257 174.971 174.600 0.190 0.000 1.144 83 S CA -0.717 57.621 58.200 0.231 0.000 1.088 83 S CB 1.370 64.576 63.200 0.010 0.000 1.009 83 S HN 0.669 nan 8.310 nan 0.000 0.484 84 L N 1.726 123.101 121.223 0.254 0.000 3.086 84 L HA 0.221 4.563 4.340 0.004 0.000 0.274 84 L C 0.645 177.661 176.870 0.244 0.000 1.184 84 L CA -0.397 54.601 54.840 0.263 0.000 1.002 84 L CB -0.049 42.211 42.059 0.336 0.000 1.383 84 L HN 0.754 nan 8.230 nan 0.000 0.582 85 N N 0.084 118.937 118.700 0.255 0.000 2.371 85 N HA -0.086 4.656 4.740 0.004 0.000 0.243 85 N C -0.425 175.181 175.510 0.159 0.000 1.287 85 N CA 0.106 53.295 53.050 0.233 0.000 0.911 85 N CB 0.359 39.019 38.487 0.287 0.000 1.142 85 N HN 0.032 nan 8.380 nan 0.000 0.451 86 D N -0.766 119.712 120.400 0.131 0.000 2.735 86 D HA -0.175 4.467 4.640 0.004 0.000 0.235 86 D C -0.582 175.745 176.300 0.045 0.000 1.175 86 D CA 0.859 54.911 54.000 0.087 0.000 0.683 86 D CB -1.219 39.649 40.800 0.112 0.000 1.008 86 D HN 0.636 nan 8.370 nan 0.000 0.416 87 N N -0.406 118.291 118.700 -0.006 0.000 3.427 87 N HA 0.291 5.033 4.740 0.004 0.000 0.364 87 N C 0.162 175.617 175.510 -0.092 0.000 1.538 87 N CA -0.550 52.485 53.050 -0.024 0.000 0.662 87 N CB 0.801 39.289 38.487 0.001 0.000 1.881 87 N HN -0.114 nan 8.380 nan 0.000 0.634 88 Q N 0.782 120.519 119.800 -0.105 0.000 2.158 88 Q HA 0.349 4.691 4.340 0.004 0.000 0.306 88 Q C -1.131 174.763 176.000 -0.176 0.000 0.878 88 Q CA -0.089 55.636 55.803 -0.130 0.000 1.136 88 Q CB 0.398 29.095 28.738 -0.068 0.000 1.253 88 Q HN 0.436 nan 8.270 nan 0.000 0.441 89 L N 0.787 121.831 121.223 -0.299 0.000 2.349 89 L HA 0.209 4.551 4.340 0.004 0.000 0.275 89 L C 1.396 178.032 176.870 -0.390 0.000 1.115 89 L CA -0.112 54.545 54.840 -0.304 0.000 0.820 89 L CB 0.637 42.496 42.059 -0.334 0.000 1.135 89 L HN -0.138 nan 8.230 nan 0.000 0.445 90 K N 1.095 121.443 120.400 -0.087 0.000 2.287 90 K HA 0.153 4.475 4.320 0.004 0.000 0.199 90 K C 0.686 177.481 176.600 0.325 0.000 1.061 90 K CA 0.469 56.790 56.287 0.056 0.000 0.976 90 K CB 0.610 33.142 32.500 0.052 0.000 0.898 90 K HN 0.727 nan 8.250 nan 0.000 0.492 91 S N -0.118 115.779 115.700 0.329 0.000 2.720 91 S HA 0.624 5.096 4.470 0.004 0.000 0.287 91 S C -0.913 173.921 174.600 0.390 0.000 1.168 91 S CA -0.917 57.511 58.200 0.380 0.000 0.832 91 S CB 1.623 64.933 63.200 0.183 0.000 1.166 91 S HN -0.069 nan 8.310 nan 0.000 0.493 92 I N 2.277 122.974 120.570 0.213 0.000 2.436 92 I HA 0.491 4.663 4.170 0.004 0.000 0.289 92 I C -2.458 173.635 176.117 -0.040 0.000 1.010 92 I CA -2.209 59.134 61.300 0.072 0.000 1.098 92 I CB 1.488 39.440 38.000 -0.080 0.000 1.266 92 I HN 0.563 nan 8.210 nan 0.000 0.434 93 P HA 0.047 nan 4.420 nan 0.000 0.268 93 P C -0.003 177.003 177.300 -0.490 0.000 1.208 93 P CA -0.438 62.532 63.100 -0.218 0.000 0.777 93 P CB 0.631 32.214 31.700 -0.195 0.000 0.875 94 R N 1.832 122.063 120.500 -0.448 0.000 2.549 94 R HA 0.077 4.419 4.340 0.004 0.000 0.336 94 R C 1.022 176.833 176.300 -0.815 0.000 0.891 94 R CA 1.383 57.087 56.100 -0.662 0.000 1.102 94 R CB -1.385 28.750 30.300 -0.275 0.000 0.899 94 R HN 0.886 nan 8.270 nan 0.000 0.407 95 G N 2.572 110.481 108.800 -1.484 0.000 2.157 95 G HA2 -0.364 3.598 3.960 0.004 0.000 0.248 95 G HA3 -0.364 3.598 3.960 0.004 0.000 0.248 95 G C 0.815 175.468 174.900 -0.411 0.000 0.979 95 G CA 0.470 45.171 45.100 -0.666 0.000 0.650 95 G HN 0.822 nan 8.290 nan 0.000 0.529 96 A N -0.049 122.410 122.820 -0.602 0.000 1.892 96 A HA 0.188 4.510 4.320 0.004 0.000 0.218 96 A C 1.741 179.361 177.584 0.059 0.000 1.188 96 A CA 2.283 54.142 52.037 -0.295 0.000 0.631 96 A CB -0.451 18.241 19.000 -0.512 0.000 0.822 96 A HN 0.808 nan 8.150 nan 0.000 0.447 97 F N 0.121 120.105 119.950 0.057 0.000 2.732 97 F HA 0.164 4.693 4.527 0.003 0.000 0.303 97 F C 1.129 177.014 175.800 0.142 0.000 1.110 97 F CA -0.618 57.357 58.000 -0.041 0.000 1.355 97 F CB -0.410 38.214 39.000 -0.626 0.000 1.081 97 F HN 0.171 nan 8.300 nan 0.000 0.565 98 D N -0.084 120.516 120.400 0.335 0.000 2.183 98 D HA -0.098 4.544 4.640 0.004 0.000 0.203 98 D C 1.583 178.033 176.300 0.249 0.000 0.969 98 D CA 0.982 55.172 54.000 0.316 0.000 0.842 98 D CB -0.119 40.825 40.800 0.240 0.000 0.957 98 D HN 0.092 nan 8.370 nan 0.000 0.484 99 N N 0.033 118.860 118.700 0.211 0.000 2.398 99 N HA 0.052 4.794 4.740 0.004 0.000 0.188 99 N C 0.218 175.829 175.510 0.169 0.000 1.122 99 N CA 0.053 53.206 53.050 0.171 0.000 0.866 99 N CB 0.176 38.749 38.487 0.144 0.000 0.970 99 N HN 0.231 nan 8.380 nan 0.000 0.462 100 L N 1.876 123.216 121.223 0.195 0.000 2.583 100 L HA 0.204 4.547 4.340 0.004 0.000 0.239 100 L C 1.390 178.351 176.870 0.152 0.000 1.347 100 L CA -0.198 54.733 54.840 0.151 0.000 1.246 100 L CB -0.105 42.022 42.059 0.113 0.000 1.496 100 L HN 0.083 nan 8.230 nan 0.000 0.413 101 R N -1.732 118.851 120.500 0.140 0.000 2.235 101 R HA -0.010 4.332 4.340 0.004 0.000 0.213 101 R C 1.244 177.618 176.300 0.124 0.000 1.059 101 R CA 0.778 56.963 56.100 0.141 0.000 0.997 101 R CB -0.250 30.122 30.300 0.120 0.000 0.884 101 R HN 0.254 nan 8.270 nan 0.000 0.462 102 S N 0.637 116.398 115.700 0.101 0.000 2.577 102 S HA 0.149 4.621 4.470 0.004 0.000 0.219 102 S C 0.164 174.821 174.600 0.096 0.000 0.962 102 S CA -0.615 57.639 58.200 0.089 0.000 0.921 102 S CB 0.107 63.346 63.200 0.066 0.000 0.789 102 S HN 0.123 nan 8.310 nan 0.000 0.497 103 L N 3.605 124.889 121.223 0.101 0.000 2.499 103 L HA 0.158 4.500 4.340 0.004 0.000 0.273 103 L C 1.321 178.266 176.870 0.124 0.000 1.195 103 L CA 0.996 55.887 54.840 0.084 0.000 0.882 103 L CB 0.651 42.741 42.059 0.052 0.000 1.133 103 L HN 0.302 nan 8.230 nan 0.000 0.483 104 T N -0.286 114.338 114.554 0.117 0.000 2.966 104 T HA 0.274 4.626 4.350 0.004 0.000 0.254 104 T C 0.361 174.978 174.700 -0.137 0.000 0.961 104 T CA -0.080 62.072 62.100 0.087 0.000 0.915 104 T CB -0.064 68.900 68.868 0.161 0.000 1.186 104 T HN 0.566 nan 8.240 nan 0.000 0.505 105 H N 0.143 119.167 119.070 -0.077 0.000 2.782 105 H HA 0.644 5.202 4.556 0.003 0.000 0.347 105 H C -1.590 173.593 175.328 -0.243 0.000 1.038 105 H CA -0.738 55.117 56.048 -0.322 0.000 1.255 105 H CB 2.581 31.942 29.762 -0.669 0.000 1.623 105 H HN 0.224 nan 8.280 nan 0.000 0.525 106 I N 2.407 122.864 120.570 -0.189 0.000 2.582 106 I HA 0.287 4.459 4.170 0.004 0.000 0.292 106 I C -1.250 174.762 176.117 -0.174 0.000 1.066 106 I CA -0.706 60.528 61.300 -0.110 0.000 1.053 106 I CB 2.203 40.085 38.000 -0.198 0.000 1.241 106 I HN 0.510 nan 8.210 nan 0.000 0.421 107 W N 7.941 129.287 121.300 0.076 0.000 2.475 107 W HA 0.410 5.072 4.660 0.002 0.000 0.317 107 W C -0.245 176.353 176.519 0.131 0.000 1.046 107 W CA -0.461 56.951 57.345 0.111 0.000 1.215 107 W CB 1.880 31.400 29.460 0.101 0.000 1.335 107 W HN 0.496 nan 8.180 nan 0.000 0.471 108 L N 3.838 125.255 121.223 0.324 0.000 2.948 108 L HA 0.088 4.430 4.340 0.004 0.000 0.259 108 L C 1.110 178.285 176.870 0.507 0.000 1.136 108 L CA 0.019 55.116 54.840 0.429 0.000 0.959 108 L CB 0.192 42.436 42.059 0.309 0.000 1.370 108 L HN 0.282 nan 8.230 nan 0.000 0.552 109 L N -1.858 119.546 121.223 0.302 0.000 2.468 109 L HA 0.263 4.605 4.340 0.004 0.000 0.253 109 L C 0.195 177.166 176.870 0.168 0.000 1.237 109 L CA -0.494 54.475 54.840 0.216 0.000 0.823 109 L CB 0.000 42.052 42.059 -0.012 0.000 1.124 109 L HN 0.175 nan 8.230 nan 0.000 0.504 110 N N 0.263 119.034 118.700 0.118 0.000 2.727 110 N HA -0.232 4.510 4.740 0.004 0.000 0.249 110 N C -1.216 174.268 175.510 -0.042 0.000 1.048 110 N CA 1.088 54.184 53.050 0.075 0.000 0.714 110 N CB -1.725 36.858 38.487 0.160 0.000 0.959 110 N HN 0.845 nan 8.380 nan 0.000 0.544 111 N N 0.013 118.582 118.700 -0.217 0.000 2.314 111 N HA 0.365 5.107 4.740 0.004 0.000 0.304 111 N C -2.422 172.734 175.510 -0.590 0.000 1.073 111 N CA -1.427 51.264 53.050 -0.598 0.000 0.822 111 N CB 1.647 39.365 38.487 -1.282 0.000 1.280 111 N HN -0.101 nan 8.380 nan 0.000 0.489 112 P HA 0.028 nan 4.420 nan 0.000 0.225 112 P C -0.893 176.331 177.300 -0.126 0.000 1.768 112 P CA -0.225 62.763 63.100 -0.187 0.000 0.943 112 P CB -0.603 31.025 31.700 -0.119 0.000 1.936 113 W N 1.152 122.475 121.300 0.039 0.000 2.385 113 W HA 0.001 4.663 4.660 0.003 0.000 0.336 113 W C 0.929 177.465 176.519 0.028 0.000 1.351 113 W CA -0.304 57.063 57.345 0.037 0.000 1.295 113 W CB 0.175 29.657 29.460 0.038 0.000 1.239 113 W HN 0.198 nan 8.180 nan 0.000 0.565 114 D N 3.958 124.518 120.400 0.267 0.000 2.428 114 D HA 0.186 4.828 4.640 0.004 0.000 0.221 114 D C 0.026 176.406 176.300 0.134 0.000 1.123 114 D CA -0.424 53.666 54.000 0.151 0.000 0.869 114 D CB 0.676 41.538 40.800 0.103 0.000 1.032 114 D HN 0.373 nan 8.370 nan 0.000 0.506 115 c N 2.933 121.598 118.600 0.107 0.000 2.780 115 c HA 0.289 4.861 4.570 0.004 0.000 0.267 115 c C 2.385 176.506 174.090 0.052 0.000 1.266 115 c CA 0.375 56.750 56.329 0.076 0.000 1.709 115 c CB -0.845 41.704 42.510 0.065 0.000 1.975 115 c HN 0.771 nan 8.230 nan 0.000 0.582 116 A N -0.475 122.376 122.820 0.050 0.000 2.070 116 A HA -0.085 4.237 4.320 0.004 0.000 0.220 116 A C 1.175 178.781 177.584 0.037 0.000 1.159 116 A CA 1.382 53.442 52.037 0.038 0.000 0.656 116 A CB -0.521 18.500 19.000 0.034 0.000 0.800 116 A HN 0.695 nan 8.150 nan 0.000 0.453 117 c N -2.247 116.380 118.600 0.046 0.000 2.397 117 c HA 0.664 5.236 4.570 0.004 0.000 0.343 117 c C 1.988 176.104 174.090 0.043 0.000 1.188 117 c CA 0.100 56.455 56.329 0.043 0.000 1.992 117 c CB 1.054 43.592 42.510 0.047 0.000 2.358 117 c HN 0.413 nan 8.230 nan 0.000 0.518 118 S N 1.471 117.193 115.700 0.035 0.000 2.399 118 S HA -0.124 4.348 4.470 0.004 0.000 0.231 118 S C 1.313 175.939 174.600 0.043 0.000 1.022 118 S CA 1.880 60.100 58.200 0.034 0.000 0.983 118 S CB -0.309 62.907 63.200 0.027 0.000 0.803 118 S HN 0.884 nan 8.310 nan 0.000 0.480 119 D N 0.916 121.345 120.400 0.048 0.000 2.263 119 D HA -0.048 4.594 4.640 0.004 0.000 0.208 119 D C 1.611 177.957 176.300 0.078 0.000 0.971 119 D CA 0.493 54.528 54.000 0.057 0.000 0.867 119 D CB -0.253 40.581 40.800 0.057 0.000 0.929 119 D HN 0.324 nan 8.370 nan 0.000 0.492 120 I N 0.841 121.456 120.570 0.076 0.000 2.756 120 I HA -0.160 4.012 4.170 0.004 0.000 0.262 120 I C 2.057 178.192 176.117 0.029 0.000 1.225 120 I CA 0.578 61.915 61.300 0.062 0.000 1.472 120 I CB -0.100 37.938 38.000 0.063 0.000 1.094 120 I HN -0.047 nan 8.210 nan 0.000 0.454 121 L N -1.304 119.947 121.223 0.048 0.000 2.083 121 L HA -0.251 4.091 4.340 0.004 0.000 0.209 121 L C 2.448 179.355 176.870 0.062 0.000 1.083 121 L CA 1.416 56.281 54.840 0.042 0.000 0.752 121 L CB -1.023 41.064 42.059 0.047 0.000 0.899 121 L HN 0.295 nan 8.230 nan 0.000 0.433 122 Y N 0.870 121.164 120.300 -0.010 0.000 2.081 122 Y HA -0.336 4.216 4.550 0.003 0.000 0.280 122 Y C 2.395 178.310 175.900 0.025 0.000 1.163 122 Y CA 1.942 60.040 58.100 -0.002 0.000 1.135 122 Y CB -0.447 37.977 38.460 -0.060 0.000 0.970 122 Y HN 0.041 nan 8.280 nan 0.000 0.498 123 L N 0.471 121.563 121.223 -0.218 0.000 2.017 123 L HA -0.181 4.162 4.340 0.004 0.000 0.208 123 L C 2.730 179.503 176.870 -0.161 0.000 1.073 123 L CA 2.453 57.120 54.840 -0.288 0.000 0.745 123 L CB -1.306 40.577 42.059 -0.292 0.000 0.894 123 L HN 0.496 nan 8.230 nan 0.000 0.432 124 S N -0.582 115.039 115.700 -0.132 0.000 2.368 124 S HA -0.296 4.176 4.470 0.004 0.000 0.225 124 S C 2.218 176.770 174.600 -0.082 0.000 1.030 124 S CA 1.301 59.436 58.200 -0.108 0.000 0.999 124 S CB -0.746 62.406 63.200 -0.080 0.000 0.844 124 S HN 0.591 nan 8.310 nan 0.000 0.459 125 R N -0.365 120.096 120.500 -0.065 0.000 2.115 125 R HA -0.039 4.303 4.340 0.004 0.000 0.226 125 R C 2.125 178.402 176.300 -0.038 0.000 1.100 125 R CA 1.209 57.280 56.100 -0.048 0.000 0.980 125 R CB -0.560 29.732 30.300 -0.013 0.000 0.875 125 R HN 0.615 nan 8.270 nan 0.000 0.445 126 W N 0.869 122.010 121.300 -0.266 0.000 2.381 126 W HA -0.077 4.585 4.660 0.002 0.000 0.301 126 W C 1.524 178.026 176.519 -0.028 0.000 1.205 126 W CA 1.478 58.711 57.345 -0.187 0.000 1.285 126 W CB -0.103 29.066 29.460 -0.484 0.000 1.133 126 W HN 0.020 nan 8.180 nan 0.000 0.521 127 I N -0.132 120.486 120.570 0.079 0.000 2.252 127 I HA -0.327 3.845 4.170 0.004 0.000 0.245 127 I C 2.563 178.553 176.117 -0.212 0.000 1.102 127 I CA 1.522 62.763 61.300 -0.098 0.000 1.385 127 I CB -0.967 37.010 38.000 -0.038 0.000 1.064 127 I HN -0.170 nan 8.210 nan 0.000 0.414 128 S N 0.273 115.875 115.700 -0.164 0.000 2.374 128 S HA -0.276 4.196 4.470 0.004 0.000 0.227 128 S C 1.883 176.352 174.600 -0.218 0.000 1.037 128 S CA 1.506 59.612 58.200 -0.157 0.000 1.024 128 S CB -0.311 62.817 63.200 -0.119 0.000 0.861 128 S HN 0.508 nan 8.310 nan 0.000 0.456 129 Q N -0.580 119.029 119.800 -0.317 0.000 2.451 129 Q HA 0.027 4.369 4.340 0.004 0.000 0.206 129 Q C -0.208 175.176 176.000 -1.026 0.000 0.947 129 Q CA 0.655 56.148 55.803 -0.517 0.000 0.937 129 Q CB 0.152 28.579 28.738 -0.518 0.000 1.025 129 Q HN 0.647 nan 8.270 nan 0.000 0.511 130 H N -0.910 117.607 119.070 -0.921 0.000 2.616 130 H HA 0.133 4.691 4.556 0.003 0.000 0.229 130 H C -1.922 172.660 175.328 -1.243 0.000 1.418 130 H CA -1.514 53.569 56.048 -1.607 0.000 1.248 130 H CB 0.607 29.232 29.762 -1.895 0.000 1.822 130 H HN 0.085 nan 8.280 nan 0.000 0.522 131 P HA -0.124 nan 4.420 nan 0.000 0.234 131 P C 0.708 177.838 177.300 -0.283 0.000 1.167 131 P CA 0.667 63.583 63.100 -0.308 0.000 0.763 131 P CB -0.173 31.456 31.700 -0.119 0.000 0.835 132 W N -1.270 119.881 121.300 -0.248 0.000 3.290 132 W HA 0.347 5.010 4.660 0.004 0.000 0.287 132 W C 1.170 177.544 176.519 -0.242 0.000 1.288 132 W CA -0.139 57.053 57.345 -0.254 0.000 1.725 132 W CB -1.091 28.260 29.460 -0.183 0.000 1.103 132 W HN -0.248 nan 8.180 nan 0.000 0.670 133 L N 0.783 121.683 121.223 -0.540 0.000 2.556 133 L HA 0.221 4.563 4.340 0.004 0.000 0.226 133 L C 0.193 176.957 176.870 -0.176 0.000 1.089 133 L CA -0.072 54.560 54.840 -0.348 0.000 0.864 133 L CB 0.180 41.928 42.059 -0.519 0.000 1.067 133 L HN -0.258 nan 8.230 nan 0.000 0.477 134 V N 0.539 120.274 119.914 -0.298 0.000 2.370 134 V HA 0.318 4.440 4.120 0.004 0.000 0.279 134 V C -0.614 175.234 176.094 -0.409 0.000 1.029 134 V CA -0.330 61.837 62.300 -0.222 0.000 0.870 134 V CB 1.154 32.900 31.823 -0.129 0.000 0.984 134 V HN -0.077 nan 8.190 nan 0.000 0.451 135 F N 2.413 122.050 119.950 -0.522 0.000 2.508 135 F HA 0.782 5.309 4.527 0.002 0.000 0.325 135 F C 0.975 176.565 175.800 -0.350 0.000 1.090 135 F CA -0.234 57.457 58.000 -0.515 0.000 0.945 135 F CB 2.001 40.474 39.000 -0.879 0.000 1.156 135 F HN 0.594 nan 8.300 nan 0.000 0.463 136 G N 0.666 109.494 108.800 0.047 0.000 2.829 136 G HA2 0.080 4.043 3.960 0.004 0.000 0.173 136 G HA3 0.080 4.043 3.960 0.004 0.000 0.173 136 G C -0.182 174.896 174.900 0.297 0.000 1.476 136 G CA -0.046 45.083 45.100 0.048 0.000 1.072 136 G HN 0.534 nan 8.290 nan 0.000 0.577 137 Y N -0.189 120.295 120.300 0.307 0.000 2.490 137 Y HA 0.377 4.931 4.550 0.006 0.000 0.281 137 Y C 1.562 177.593 175.900 0.219 0.000 1.174 137 Y CA -0.097 58.154 58.100 0.251 0.000 1.295 137 Y CB -0.273 38.270 38.460 0.139 0.000 1.062 137 Y HN 0.039 nan 8.280 nan 0.000 0.522 138 L N -1.655 119.774 121.223 0.344 0.000 2.692 138 L HA 0.269 4.611 4.340 0.004 0.000 0.213 138 L C 0.841 177.904 176.870 0.322 0.000 1.546 138 L CA -0.581 54.420 54.840 0.268 0.000 2.855 138 L CB -0.136 42.031 42.059 0.180 0.000 2.652 138 L HN -0.136 nan 8.230 nan 0.000 0.901 139 N N -0.017 118.822 118.700 0.232 0.000 2.752 139 N HA 0.262 5.004 4.740 0.004 0.000 0.316 139 N C -0.712 174.788 175.510 -0.018 0.000 1.343 139 N CA -0.608 52.604 53.050 0.270 0.000 0.875 139 N CB 0.298 38.898 38.487 0.189 0.000 1.120 139 N HN -0.028 nan 8.380 nan 0.000 0.562 140 L N 1.686 122.623 121.223 -0.478 0.000 2.615 140 L HA -0.056 4.286 4.340 0.004 0.000 0.284 140 L C -0.337 176.268 176.870 -0.440 0.000 1.237 140 L CA 1.110 55.389 54.840 -0.936 0.000 0.905 140 L CB -0.560 41.039 42.059 -0.767 0.000 1.149 140 L HN 0.450 nan 8.230 nan 0.000 0.499 141 D N 2.643 122.802 120.400 -0.401 0.000 2.351 141 D HA 0.096 4.738 4.640 0.004 0.000 0.235 141 D C 0.439 176.685 176.300 -0.090 0.000 1.331 141 D CA -0.312 53.585 54.000 -0.173 0.000 0.959 141 D CB 0.379 41.124 40.800 -0.092 0.000 1.432 141 D HN 0.672 nan 8.370 nan 0.000 0.544 142 H N 1.177 120.116 119.070 -0.218 0.000 2.563 142 H HA 0.122 4.680 4.556 0.003 0.000 0.272 142 H C 0.057 175.306 175.328 -0.132 0.000 1.005 142 H CA 0.367 56.301 56.048 -0.191 0.000 1.171 142 H CB 0.083 29.720 29.762 -0.209 0.000 1.351 142 H HN 0.147 nan 8.280 nan 0.000 0.602 143 D N 0.051 120.463 120.400 0.021 0.000 2.339 143 D HA -0.041 4.601 4.640 0.004 0.000 0.217 143 D C 1.949 178.231 176.300 -0.030 0.000 1.050 143 D CA 0.890 54.852 54.000 -0.063 0.000 0.856 143 D CB 0.176 40.959 40.800 -0.029 0.000 0.922 143 D HN 0.555 nan 8.370 nan 0.000 0.518 144 S N -0.070 115.617 115.700 -0.022 0.000 2.406 144 S HA 0.048 4.520 4.470 0.004 0.000 0.228 144 S C 1.409 176.034 174.600 0.041 0.000 1.020 144 S CA 0.080 58.275 58.200 -0.009 0.000 0.965 144 S CB -0.144 63.032 63.200 -0.040 0.000 0.798 144 S HN 0.151 nan 8.310 nan 0.000 0.488 145 A N 2.320 125.165 122.820 0.040 0.000 2.476 145 A HA 0.515 4.837 4.320 0.004 0.000 0.275 145 A C 0.369 177.996 177.584 0.071 0.000 1.133 145 A CA -0.347 51.742 52.037 0.086 0.000 0.797 145 A CB -0.124 18.798 19.000 -0.130 0.000 1.081 145 A HN 0.535 nan 8.150 nan 0.000 0.510 146 R N 1.428 122.077 120.500 0.249 0.000 2.807 146 R HA 0.445 4.787 4.340 0.004 0.000 0.276 146 R C -1.108 175.343 176.300 0.251 0.000 0.979 146 R CA -0.673 55.533 56.100 0.176 0.000 0.928 146 R CB 1.820 32.195 30.300 0.126 0.000 1.191 146 R HN 0.718 nan 8.270 nan 0.000 0.471 147 c N 2.013 120.704 118.600 0.153 0.000 2.585 147 c HA 0.158 4.730 4.570 0.004 0.000 0.406 147 c C 1.227 175.390 174.090 0.122 0.000 1.312 147 c CA -0.527 55.894 56.329 0.154 0.000 1.924 147 c CB 0.118 42.683 42.510 0.091 0.000 2.578 147 c HN 0.825 nan 8.230 nan 0.000 0.580 148 S N 3.022 118.793 115.700 0.118 0.000 2.568 148 S HA 0.472 4.944 4.470 0.004 0.000 0.282 148 S C 1.087 175.719 174.600 0.054 0.000 1.338 148 S CA 0.485 58.726 58.200 0.068 0.000 1.045 148 S CB 0.517 63.742 63.200 0.041 0.000 0.873 148 S HN 2.044 nan 8.310 nan 0.000 0.516 149 G N 2.611 111.435 108.800 0.041 0.000 5.045 149 G HA2 -0.414 3.548 3.960 0.004 0.000 0.229 149 G HA3 -0.414 3.548 3.960 0.004 0.000 0.229 149 G C 1.237 176.157 174.900 0.034 0.000 1.440 149 G CA 1.160 46.280 45.100 0.034 0.000 0.936 149 G HN 1.871 nan 8.290 nan 0.000 0.690 150 T N -1.105 113.472 114.554 0.037 0.000 2.904 150 T HA 0.096 4.448 4.350 0.004 0.000 0.267 150 T C 1.286 176.006 174.700 0.034 0.000 1.059 150 T CA 1.637 63.756 62.100 0.032 0.000 1.137 150 T CB -0.288 68.597 68.868 0.028 0.000 0.879 150 T HN 1.527 nan 8.240 nan 0.000 0.467 151 N N 1.969 120.696 118.700 0.045 0.000 2.741 151 N HA -0.174 4.568 4.740 0.004 0.000 0.250 151 N C -0.485 175.048 175.510 0.037 0.000 1.115 151 N CA 0.881 53.960 53.050 0.048 0.000 0.724 151 N CB -1.260 37.252 38.487 0.042 0.000 1.090 151 N HN 0.847 nan 8.380 nan 0.000 0.558 152 T N -1.854 112.719 114.554 0.031 0.000 2.934 152 T HA 0.592 4.944 4.350 0.004 0.000 0.283 152 T C -2.763 171.939 174.700 0.003 0.000 1.005 152 T CA -1.575 60.532 62.100 0.011 0.000 1.041 152 T CB 2.083 70.953 68.868 0.004 0.000 1.042 152 T HN -0.108 nan 8.240 nan 0.000 0.505 153 P HA 0.173 nan 4.420 nan 0.000 0.271 153 P C 1.178 178.436 177.300 -0.070 0.000 1.220 153 P CA -0.393 62.671 63.100 -0.060 0.000 0.768 153 P CB 0.547 32.177 31.700 -0.118 0.000 0.848 154 V N 5.029 124.897 119.914 -0.076 0.000 2.317 154 V HA -0.321 3.801 4.120 0.004 0.000 0.251 154 V C 2.457 178.474 176.094 -0.128 0.000 1.065 154 V CA 2.402 64.638 62.300 -0.108 0.000 1.049 154 V CB -1.132 30.558 31.823 -0.222 0.000 0.651 154 V HN 0.682 nan 8.190 nan 0.000 0.450 155 R N 1.490 121.892 120.500 -0.164 0.000 2.170 155 R HA -0.144 4.198 4.340 0.004 0.000 0.242 155 R C 2.035 178.250 176.300 -0.142 0.000 1.145 155 R CA 1.803 57.797 56.100 -0.177 0.000 0.984 155 R CB -0.736 29.399 30.300 -0.275 0.000 0.869 155 R HN 0.442 nan 8.270 nan 0.000 0.455 156 A N 1.595 124.340 122.820 -0.124 0.000 2.119 156 A HA 0.166 4.488 4.320 0.004 0.000 0.216 156 A C 0.926 178.475 177.584 -0.059 0.000 1.152 156 A CA 0.116 52.099 52.037 -0.091 0.000 0.708 156 A CB 0.151 19.103 19.000 -0.081 0.000 0.805 156 A HN 0.119 nan 8.150 nan 0.000 0.460 157 V N 2.473 122.356 119.914 -0.052 0.000 2.529 157 V HA 0.255 4.377 4.120 0.004 0.000 0.292 157 V C 0.780 176.859 176.094 -0.025 0.000 1.028 157 V CA 0.585 62.867 62.300 -0.029 0.000 1.074 157 V CB 0.319 32.130 31.823 -0.020 0.000 0.958 157 V HN 0.589 nan 8.190 nan 0.000 0.481 158 T N 1.584 116.128 114.554 -0.015 0.000 2.950 158 T HA 0.408 4.760 4.350 0.004 0.000 0.288 158 T C 0.911 175.611 174.700 -0.000 0.000 1.035 158 T CA -0.818 61.276 62.100 -0.009 0.000 1.028 158 T CB 1.872 70.734 68.868 -0.010 0.000 1.109 158 T HN 0.517 nan 8.240 nan 0.000 0.514 159 K N 0.826 121.228 120.400 0.004 0.000 2.052 159 K HA -0.235 4.087 4.320 0.004 0.000 0.215 159 K C 2.428 179.032 176.600 0.008 0.000 1.053 159 K CA 1.884 58.176 56.287 0.009 0.000 0.934 159 K CB -0.999 31.507 32.500 0.010 0.000 0.717 159 K HN 0.753 nan 8.250 nan 0.000 0.450 160 A N 0.333 123.155 122.820 0.005 0.000 2.104 160 A HA -0.236 4.086 4.320 0.004 0.000 0.223 160 A C 1.991 179.579 177.584 0.005 0.000 1.164 160 A CA 2.489 54.528 52.037 0.004 0.000 0.659 160 A CB -0.693 18.308 19.000 0.002 0.000 0.808 160 A HN 0.609 nan 8.150 nan 0.000 0.465 161 S N -1.628 114.076 115.700 0.006 0.000 2.517 161 S HA 0.129 4.602 4.470 0.004 0.000 0.214 161 S C 0.916 175.523 174.600 0.013 0.000 0.991 161 S CA 0.540 58.745 58.200 0.008 0.000 0.906 161 S CB -0.628 62.575 63.200 0.006 0.000 0.789 161 S HN 0.762 nan 8.310 nan 0.000 0.513 162 T N -0.452 114.110 114.554 0.014 0.000 2.952 162 T HA 0.710 5.062 4.350 0.004 0.000 0.286 162 T C -0.456 174.254 174.700 0.017 0.000 1.024 162 T CA -0.681 61.430 62.100 0.018 0.000 1.029 162 T CB 1.728 70.609 68.868 0.022 0.000 1.094 162 T HN 0.120 nan 8.240 nan 0.000 0.515 163 S N 0.496 116.208 115.700 0.019 0.000 2.536 163 S HA 0.539 5.012 4.470 0.004 0.000 0.271 163 S C -2.338 172.273 174.600 0.018 0.000 1.134 163 S CA -1.468 56.742 58.200 0.016 0.000 0.897 163 S CB 1.633 64.842 63.200 0.014 0.000 1.094 163 S HN 0.508 nan 8.310 nan 0.000 0.473 164 P HA -0.081 nan 4.420 nan 0.000 0.220 164 P C 1.633 178.941 177.300 0.014 0.000 1.148 164 P CA 1.264 64.374 63.100 0.015 0.000 0.803 164 P CB -0.033 31.674 31.700 0.012 0.000 0.782 165 S N -0.226 115.482 115.700 0.013 0.000 2.420 165 S HA -0.172 4.300 4.470 0.004 0.000 0.237 165 S C 1.611 176.219 174.600 0.013 0.000 1.023 165 S CA 1.162 59.368 58.200 0.011 0.000 0.991 165 S CB -0.842 62.364 63.200 0.010 0.000 0.792 165 S HN 0.059 nan 8.310 nan 0.000 0.488 166 K N 0.391 120.801 120.400 0.017 0.000 2.374 166 K HA 0.293 4.615 4.320 0.004 0.000 0.196 166 K C 0.278 176.891 176.600 0.022 0.000 1.023 166 K CA -0.084 56.214 56.287 0.019 0.000 1.103 166 K CB -0.426 32.088 32.500 0.023 0.000 0.848 166 K HN 0.430 nan 8.250 nan 0.000 0.528 167 c N 2.404 121.016 118.600 0.021 0.000 2.520 167 c HA 0.347 4.919 4.570 0.004 0.000 0.376 167 c C -1.737 172.362 174.090 0.016 0.000 1.268 167 c CA -1.285 55.058 56.329 0.022 0.000 2.414 167 c CB 0.363 42.886 42.510 0.021 0.000 2.521 167 c HN 0.271 nan 8.230 nan 0.000 0.618 168 P HA 0.474 nan 4.420 nan 0.000 0.270 168 P C 0.250 177.553 177.300 0.005 0.000 1.223 168 P CA 1.163 64.269 63.100 0.009 0.000 0.785 168 P CB 0.045 31.750 31.700 0.008 0.000 0.923 169 G N 0.000 108.802 108.800 0.003 0.000 5.446 169 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 169 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 169 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925