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 1lf8_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMAEAEGES LESWLNKATN PSNRQEDWEY IIGFCDQINK ELEGPQIAVR DATA SEQUENCE LLAHKIQSPQ EWEALQALTV LEACMKNCGR RFHNEVGKFR FLNELIKVVS DATA SEQUENCE PKYLGDRVSE KVKTKVIELL YSWTMALPEE AKIKDAYHML KRQGIVQSDP DATA SEQUENCE PIPVDRTLI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 0 S N -0.793 114.909 115.700 0.004 0.000 2.481 0 S HA -0.094 4.377 4.470 0.001 0.000 0.231 0 S C 2.374 176.982 174.600 0.013 0.000 0.996 0 S CA 1.863 60.067 58.200 0.006 0.000 0.942 0 S CB -0.405 62.796 63.200 0.001 0.000 0.768 0 S HN 0.587 nan 8.310 nan 0.000 0.520 1 M N 1.986 121.594 119.600 0.014 0.000 2.149 1 M HA 0.041 4.522 4.480 0.001 0.000 0.261 1 M C 1.625 177.936 176.300 0.019 0.000 1.064 1 M CA 1.885 57.198 55.300 0.021 0.000 1.102 1 M CB -0.660 31.951 32.600 0.019 0.000 1.369 1 M HN 0.220 nan 8.290 nan 0.000 0.408 2 A N -0.612 122.215 122.820 0.012 0.000 2.251 2 A HA 0.137 4.457 4.320 0.001 0.000 0.209 2 A C 0.890 178.482 177.584 0.012 0.000 1.187 2 A CA 0.180 52.223 52.037 0.010 0.000 0.823 2 A CB -0.416 18.588 19.000 0.006 0.000 0.846 2 A HN 0.460 nan 8.150 nan 0.000 0.486 3 E N -1.359 118.850 120.200 0.014 0.000 2.504 3 E HA 0.553 4.904 4.350 0.001 0.000 0.253 3 E C 1.448 178.061 176.600 0.022 0.000 1.151 3 E CA 0.210 56.619 56.400 0.015 0.000 0.972 3 E CB 0.439 30.146 29.700 0.012 0.000 1.247 3 E HN 0.066 nan 8.360 nan 0.000 0.519 4 A N 0.555 123.388 122.820 0.022 0.000 1.986 4 A HA -0.248 4.072 4.320 0.001 0.000 0.220 4 A C 1.799 179.408 177.584 0.042 0.000 1.171 4 A CA 2.039 54.094 52.037 0.031 0.000 0.640 4 A CB -0.466 18.551 19.000 0.028 0.000 0.811 4 A HN 0.486 nan 8.150 nan 0.000 0.451 5 E N -0.287 119.933 120.200 0.033 0.000 2.038 5 E HA -0.092 4.259 4.350 0.001 0.000 0.195 5 E C 2.188 178.819 176.600 0.052 0.000 1.000 5 E CA 1.448 57.868 56.400 0.034 0.000 0.803 5 E CB -0.887 28.822 29.700 0.014 0.000 0.750 5 E HN 0.532 nan 8.360 nan 0.000 0.448 6 G N 0.644 109.473 108.800 0.047 0.000 2.421 6 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 6 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 6 G C 1.290 176.237 174.900 0.080 0.000 1.171 6 G CA 0.882 46.018 45.100 0.061 0.000 0.775 6 G HN 0.274 nan 8.290 nan 0.000 0.543 7 E N 0.313 120.551 120.200 0.063 0.000 2.085 7 E HA -0.132 4.219 4.350 0.001 0.000 0.194 7 E C 2.661 179.316 176.600 0.091 0.000 0.994 7 E CA 1.170 57.606 56.400 0.060 0.000 0.801 7 E CB -0.186 29.537 29.700 0.038 0.000 0.743 7 E HN 0.414 nan 8.360 nan 0.000 0.453 8 S N 0.358 116.129 115.700 0.118 0.000 2.355 8 S HA -0.101 4.369 4.470 0.001 0.000 0.222 8 S C 1.928 176.731 174.600 0.338 0.000 1.031 8 S CA 0.527 58.845 58.200 0.197 0.000 0.993 8 S CB -0.029 63.288 63.200 0.196 0.000 0.859 8 S HN 0.079 nan 8.310 nan 0.000 0.453 9 L N 1.840 123.222 121.223 0.265 0.000 1.994 9 L HA -0.033 4.307 4.340 0.001 0.000 0.208 9 L C 2.666 179.812 176.870 0.459 0.000 1.071 9 L CA 2.111 57.159 54.840 0.347 0.000 0.745 9 L CB -1.770 40.407 42.059 0.197 0.000 0.892 9 L HN 0.429 nan 8.230 nan 0.000 0.431 10 E N -0.617 119.746 120.200 0.271 0.000 2.110 10 E HA -0.195 4.155 4.350 0.001 0.000 0.193 10 E C 2.441 179.111 176.600 0.117 0.000 0.988 10 E CA 1.543 58.049 56.400 0.178 0.000 0.804 10 E CB -0.162 29.600 29.700 0.103 0.000 0.745 10 E HN 0.285 nan 8.360 nan 0.000 0.458 11 S N -1.176 114.590 115.700 0.110 0.000 2.368 11 S HA -0.146 4.324 4.470 0.001 0.000 0.225 11 S C 1.646 176.209 174.600 -0.063 0.000 1.030 11 S CA 1.429 59.618 58.200 -0.018 0.000 0.999 11 S CB -0.505 62.656 63.200 -0.065 0.000 0.844 11 S HN 0.548 nan 8.310 nan 0.000 0.459 12 W N 0.952 122.278 121.300 0.044 0.000 2.381 12 W HA 0.055 4.716 4.660 0.002 0.000 0.301 12 W C 2.148 178.624 176.519 -0.072 0.000 1.205 12 W CA 0.479 57.859 57.345 0.059 0.000 1.285 12 W CB -0.736 28.900 29.460 0.294 0.000 1.133 12 W HN 0.303 nan 8.180 nan 0.000 0.521 13 L N 1.029 122.303 121.223 0.086 0.000 2.131 13 L HA -0.223 4.117 4.340 0.001 0.000 0.210 13 L C 1.821 178.553 176.870 -0.230 0.000 1.092 13 L CA 1.860 56.479 54.840 -0.368 0.000 0.759 13 L CB -1.090 40.686 42.059 -0.472 0.000 0.903 13 L HN -0.086 nan 8.230 nan 0.000 0.435 14 N N -0.130 118.482 118.700 -0.147 0.000 2.069 14 N HA -0.192 4.549 4.740 0.001 0.000 0.191 14 N C 1.756 177.131 175.510 -0.225 0.000 1.031 14 N CA 1.463 54.416 53.050 -0.162 0.000 0.852 14 N CB -0.112 38.293 38.487 -0.136 0.000 1.018 14 N HN 0.371 nan 8.380 nan 0.000 0.423 15 K N -0.140 120.071 120.400 -0.316 0.000 2.155 15 K HA 0.098 4.418 4.320 0.001 0.000 0.203 15 K C 1.683 178.102 176.600 -0.301 0.000 1.052 15 K CA 0.965 56.956 56.287 -0.493 0.000 0.948 15 K CB -0.003 31.831 32.500 -1.110 0.000 0.728 15 K HN 0.142 nan 8.250 nan 0.000 0.448 16 A N 1.128 123.837 122.820 -0.185 0.000 2.167 16 A HA -0.055 4.265 4.320 0.001 0.000 0.214 16 A C 1.650 179.090 177.584 -0.240 0.000 1.151 16 A CA 1.409 53.381 52.037 -0.108 0.000 0.735 16 A CB -0.191 18.746 19.000 -0.105 0.000 0.802 16 A HN 0.374 nan 8.150 nan 0.000 0.467 17 T N -3.744 110.646 114.554 -0.273 0.000 3.231 17 T HA 0.200 4.551 4.350 0.001 0.000 0.292 17 T C 0.029 174.535 174.700 -0.324 0.000 1.001 17 T CA -0.315 61.575 62.100 -0.349 0.000 0.920 17 T CB -1.054 67.629 68.868 -0.308 0.000 1.140 17 T HN 0.384 nan 8.240 nan 0.000 0.525 18 N N 2.580 121.136 118.700 -0.239 0.000 2.411 18 N HA 0.056 4.796 4.740 0.001 0.000 0.265 18 N C -1.778 173.641 175.510 -0.150 0.000 1.266 18 N CA -1.287 51.669 53.050 -0.158 0.000 0.889 18 N CB 1.036 39.461 38.487 -0.103 0.000 1.069 18 N HN 0.030 nan 8.380 nan 0.000 0.476 19 P HA -0.114 nan 4.420 nan 0.000 0.225 19 P C 0.808 178.272 177.300 0.274 0.000 1.148 19 P CA 0.893 64.038 63.100 0.075 0.000 0.779 19 P CB 0.192 31.943 31.700 0.085 0.000 0.780 20 S N -2.531 113.256 115.700 0.145 0.000 2.562 20 S HA 0.011 4.482 4.470 0.001 0.000 0.221 20 S C 0.735 175.450 174.600 0.192 0.000 0.975 20 S CA -0.250 58.039 58.200 0.148 0.000 0.918 20 S CB -1.256 61.989 63.200 0.076 0.000 0.772 20 S HN 0.167 nan 8.310 nan 0.000 0.531 21 N N 1.736 120.581 118.700 0.243 0.000 2.447 21 N HA 0.175 4.915 4.740 0.001 0.000 0.263 21 N C 0.764 176.508 175.510 0.390 0.000 1.226 21 N CA -0.455 52.753 53.050 0.264 0.000 0.906 21 N CB 0.510 39.109 38.487 0.187 0.000 1.060 21 N HN 0.063 nan 8.380 nan 0.000 0.468 22 R N 1.393 122.021 120.500 0.212 0.000 2.115 22 R HA -0.049 4.291 4.340 0.001 0.000 0.230 22 R C 0.405 176.787 176.300 0.137 0.000 1.111 22 R CA 1.363 57.533 56.100 0.118 0.000 0.976 22 R CB -0.016 30.323 30.300 0.065 0.000 0.870 22 R HN 0.687 nan 8.270 nan 0.000 0.445 23 Q N -0.429 119.520 119.800 0.247 0.000 2.648 23 Q HA 0.150 4.491 4.340 0.001 0.000 0.300 23 Q C -1.218 174.941 176.000 0.264 0.000 0.954 23 Q CA -0.884 55.089 55.803 0.285 0.000 0.757 23 Q CB 0.766 29.602 28.738 0.162 0.000 1.482 23 Q HN 0.040 nan 8.270 nan 0.000 0.437 24 E N 1.071 121.371 120.200 0.167 0.000 2.442 24 E HA 0.084 4.434 4.350 0.001 0.000 0.262 24 E C -0.660 175.811 176.600 -0.215 0.000 1.004 24 E CA 0.148 56.452 56.400 -0.159 0.000 0.928 24 E CB 0.379 29.812 29.700 -0.445 0.000 0.937 24 E HN 0.579 nan 8.360 nan 0.000 0.446 25 D N 2.373 122.614 120.400 -0.266 0.000 2.477 25 D HA 0.091 4.732 4.640 0.001 0.000 0.239 25 D C -0.080 176.104 176.300 -0.194 0.000 1.102 25 D CA -0.636 53.287 54.000 -0.127 0.000 0.901 25 D CB -0.153 40.671 40.800 0.040 0.000 1.026 25 D HN 0.461 nan 8.370 nan 0.000 0.515 26 W N 2.048 123.370 121.300 0.037 0.000 2.392 26 W HA -0.112 4.548 4.660 0.001 0.000 0.279 26 W C 2.182 178.716 176.519 0.026 0.000 1.225 26 W CA 0.310 57.677 57.345 0.037 0.000 1.233 26 W CB 0.113 29.588 29.460 0.024 0.000 1.122 26 W HN 0.453 nan 8.180 nan 0.000 0.561 27 E N -0.210 120.058 120.200 0.112 0.000 2.038 27 E HA -0.261 4.089 4.350 0.001 0.000 0.195 27 E C 1.800 178.462 176.600 0.103 0.000 1.000 27 E CA 1.876 58.280 56.400 0.007 0.000 0.803 27 E CB -0.625 28.932 29.700 -0.239 0.000 0.750 27 E HN 0.314 nan 8.360 nan 0.000 0.448 28 Y N 0.014 120.426 120.300 0.186 0.000 2.286 28 Y HA 0.030 4.580 4.550 0.000 0.000 0.293 28 Y C 2.185 178.216 175.900 0.218 0.000 1.124 28 Y CA 0.669 58.927 58.100 0.262 0.000 1.178 28 Y CB -0.412 38.132 38.460 0.140 0.000 1.010 28 Y HN 0.092 nan 8.280 nan 0.000 0.536 29 I N -0.481 120.221 120.570 0.220 0.000 2.099 29 I HA -0.316 3.855 4.170 0.001 0.000 0.239 29 I C 2.007 178.252 176.117 0.214 0.000 1.066 29 I CA 1.228 62.600 61.300 0.120 0.000 1.324 29 I CB -0.429 37.510 38.000 -0.103 0.000 1.037 29 I HN 0.128 nan 8.210 nan 0.000 0.401 30 I N 1.038 121.748 120.570 0.235 0.000 2.286 30 I HA -0.184 3.986 4.170 0.001 0.000 0.248 30 I C 2.725 178.872 176.117 0.050 0.000 1.115 30 I CA 1.705 63.100 61.300 0.159 0.000 1.392 30 I CB -2.103 35.994 38.000 0.162 0.000 1.065 30 I HN 0.264 nan 8.210 nan 0.000 0.418 31 G N 0.469 109.323 108.800 0.091 0.000 2.440 31 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 31 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 31 G C 1.707 176.331 174.900 -0.461 0.000 1.154 31 G CA 0.527 45.532 45.100 -0.159 0.000 0.767 31 G HN 0.325 nan 8.290 nan 0.000 0.552 32 F N 1.272 121.079 119.950 -0.238 0.000 2.102 32 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 32 F C 2.752 178.387 175.800 -0.275 0.000 1.105 32 F CA 1.200 59.055 58.000 -0.242 0.000 1.239 32 F CB -0.602 38.396 39.000 -0.004 0.000 0.991 32 F HN 0.204 nan 8.300 nan 0.000 0.474 33 C N 0.741 119.959 119.300 -0.138 0.000 2.413 33 C HA -0.218 4.243 4.460 0.001 0.000 0.276 33 C C 2.507 177.297 174.990 -0.334 0.000 1.236 33 C CA 1.455 60.317 59.018 -0.261 0.000 1.735 33 C CB -1.155 26.510 27.740 -0.124 0.000 2.031 33 C HN 0.499 nan 8.230 nan 0.000 0.474 34 D N -0.028 120.191 120.400 -0.302 0.000 2.178 34 D HA -0.106 4.534 4.640 0.001 0.000 0.202 34 D C 2.352 178.435 176.300 -0.362 0.000 0.974 34 D CA 1.008 54.834 54.000 -0.291 0.000 0.841 34 D CB -0.488 40.164 40.800 -0.246 0.000 0.953 34 D HN 0.543 nan 8.370 nan 0.000 0.478 35 Q N 0.241 119.724 119.800 -0.528 0.000 2.119 35 Q HA -0.022 4.319 4.340 0.001 0.000 0.201 35 Q C 2.561 178.316 176.000 -0.408 0.000 0.972 35 Q CA 0.444 55.937 55.803 -0.516 0.000 0.847 35 Q CB -0.109 28.186 28.738 -0.739 0.000 0.903 35 Q HN 0.425 nan 8.270 nan 0.000 0.433 36 I N 1.376 121.650 120.570 -0.492 0.000 2.315 36 I HA -0.252 3.918 4.170 0.001 0.000 0.248 36 I C 1.551 177.516 176.117 -0.252 0.000 1.117 36 I CA 0.764 61.833 61.300 -0.385 0.000 1.404 36 I CB -0.248 37.480 38.000 -0.454 0.000 1.071 36 I HN 0.136 nan 8.210 nan 0.000 0.419 37 N N 0.894 119.443 118.700 -0.252 0.000 2.453 37 N HA -0.112 4.628 4.740 0.001 0.000 0.183 37 N C 1.591 177.011 175.510 -0.149 0.000 1.041 37 N CA 0.981 53.920 53.050 -0.184 0.000 0.900 37 N CB -0.049 38.332 38.487 -0.178 0.000 0.961 37 N HN 0.437 nan 8.380 nan 0.000 0.443 38 K N 0.152 120.454 120.400 -0.163 0.000 2.242 38 K HA 0.078 4.398 4.320 0.001 0.000 0.200 38 K C 0.057 176.595 176.600 -0.103 0.000 1.050 38 K CA 0.327 56.540 56.287 -0.124 0.000 0.981 38 K CB 0.353 32.776 32.500 -0.127 0.000 0.795 38 K HN 0.066 nan 8.250 nan 0.000 0.477 39 E N 1.683 121.812 120.200 -0.119 0.000 2.289 39 E HA -0.030 4.320 4.350 0.001 0.000 0.278 39 E C 0.825 177.380 176.600 -0.075 0.000 1.032 39 E CA -0.067 56.280 56.400 -0.089 0.000 0.854 39 E CB 1.475 31.119 29.700 -0.094 0.000 1.046 39 E HN -0.020 nan 8.360 nan 0.000 0.409 40 L N 3.607 124.796 121.223 -0.056 0.000 2.043 40 L HA -0.200 4.140 4.340 0.001 0.000 0.212 40 L C 1.134 177.975 176.870 -0.048 0.000 1.075 40 L CA 2.056 56.867 54.840 -0.048 0.000 0.752 40 L CB 0.020 42.057 42.059 -0.036 0.000 0.891 40 L HN 0.524 nan 8.230 nan 0.000 0.432 41 E N -1.548 118.626 120.200 -0.043 0.000 2.558 41 E HA 0.163 4.513 4.350 0.001 0.000 0.205 41 E C 1.787 178.362 176.600 -0.041 0.000 1.006 41 E CA 0.402 56.779 56.400 -0.038 0.000 0.961 41 E CB 0.059 29.744 29.700 -0.025 0.000 1.044 41 E HN 0.572 nan 8.360 nan 0.000 0.465 42 G N 2.649 111.412 108.800 -0.062 0.000 2.469 42 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 42 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 42 G C -0.874 174.000 174.900 -0.043 0.000 1.150 42 G CA 0.622 45.671 45.100 -0.085 0.000 0.763 42 G HN 0.242 nan 8.290 nan 0.000 0.561 43 P HA -0.063 nan 4.420 nan 0.000 0.215 43 P C 1.816 179.085 177.300 -0.052 0.000 1.157 43 P CA 1.335 64.460 63.100 0.041 0.000 0.863 43 P CB -0.037 31.657 31.700 -0.009 0.000 0.787 44 Q N -0.682 119.082 119.800 -0.060 0.000 2.061 44 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 44 Q C 2.182 178.178 176.000 -0.006 0.000 0.984 44 Q CA 1.491 57.262 55.803 -0.052 0.000 0.846 44 Q CB -0.961 27.755 28.738 -0.037 0.000 0.902 44 Q HN 0.263 nan 8.270 nan 0.000 0.421 45 I N 0.031 120.609 120.570 0.014 0.000 2.202 45 I HA -0.251 3.920 4.170 0.001 0.000 0.242 45 I C 2.278 178.460 176.117 0.108 0.000 1.091 45 I CA 0.880 62.211 61.300 0.051 0.000 1.368 45 I CB -0.499 37.526 38.000 0.042 0.000 1.058 45 I HN 0.209 nan 8.210 nan 0.000 0.410 46 A N 0.963 123.857 122.820 0.124 0.000 1.883 46 A HA -0.210 4.110 4.320 0.001 0.000 0.217 46 A C 2.425 180.176 177.584 0.278 0.000 1.186 46 A CA 2.425 54.623 52.037 0.268 0.000 0.624 46 A CB -1.232 17.907 19.000 0.232 0.000 0.822 46 A HN 0.379 nan 8.150 nan 0.000 0.444 47 V N -2.042 117.940 119.914 0.113 0.000 2.407 47 V HA -0.252 3.868 4.120 0.001 0.000 0.248 47 V C 2.244 178.500 176.094 0.271 0.000 1.055 47 V CA 2.052 64.357 62.300 0.009 0.000 1.049 47 V CB -1.035 30.535 31.823 -0.423 0.000 0.662 47 V HN 0.511 nan 8.190 nan 0.000 0.455 48 R N 0.166 120.787 120.500 0.201 0.000 2.075 48 R HA 0.088 4.429 4.340 0.001 0.000 0.232 48 R C 2.407 178.835 176.300 0.213 0.000 1.126 48 R CA 1.697 57.919 56.100 0.203 0.000 0.963 48 R CB -0.499 29.874 30.300 0.121 0.000 0.858 48 R HN 0.493 nan 8.270 nan 0.000 0.435 49 L N 0.598 121.947 121.223 0.212 0.000 2.056 49 L HA -0.152 4.188 4.340 0.001 0.000 0.207 49 L C 2.479 179.480 176.870 0.218 0.000 1.078 49 L CA 1.050 56.014 54.840 0.207 0.000 0.749 49 L CB -0.441 41.754 42.059 0.226 0.000 0.901 49 L HN 0.169 nan 8.230 nan 0.000 0.433 50 L N -0.228 121.151 121.223 0.261 0.000 2.017 50 L HA -0.202 4.139 4.340 0.001 0.000 0.208 50 L C 2.916 179.946 176.870 0.266 0.000 1.073 50 L CA 1.252 56.241 54.840 0.248 0.000 0.745 50 L CB -0.671 41.594 42.059 0.343 0.000 0.894 50 L HN 0.238 nan 8.230 nan 0.000 0.432 51 A N -0.759 122.273 122.820 0.354 0.000 1.908 51 A HA -0.320 4.000 4.320 0.001 0.000 0.218 51 A C 2.087 179.761 177.584 0.150 0.000 1.181 51 A CA 2.110 54.280 52.037 0.222 0.000 0.627 51 A CB -0.865 18.234 19.000 0.166 0.000 0.818 51 A HN 0.503 nan 8.150 nan 0.000 0.445 52 H N -0.217 118.904 119.070 0.086 0.000 2.353 52 H HA -0.022 4.535 4.556 0.001 0.000 0.300 52 H C 1.963 177.309 175.328 0.029 0.000 1.090 52 H CA 1.881 57.958 56.048 0.049 0.000 1.327 52 H CB 0.114 29.906 29.762 0.050 0.000 1.383 52 H HN 0.241 nan 8.280 nan 0.000 0.508 53 K N 0.205 120.635 120.400 0.050 0.000 2.097 53 K HA -0.060 4.260 4.320 0.001 0.000 0.205 53 K C 2.319 178.886 176.600 -0.056 0.000 1.050 53 K CA 1.048 57.313 56.287 -0.036 0.000 0.938 53 K CB -0.227 32.252 32.500 -0.034 0.000 0.718 53 K HN 0.415 nan 8.250 nan 0.000 0.442 54 I N 1.300 121.867 120.570 -0.005 0.000 2.493 54 I HA -0.250 3.920 4.170 0.001 0.000 0.254 54 I C 1.747 177.842 176.117 -0.037 0.000 1.160 54 I CA 1.186 62.485 61.300 -0.002 0.000 1.445 54 I CB -0.131 37.900 38.000 0.051 0.000 1.086 54 I HN 0.177 nan 8.210 nan 0.000 0.433 55 Q N 0.037 119.791 119.800 -0.077 0.000 2.403 55 Q HA 0.074 4.415 4.340 0.001 0.000 0.203 55 Q C 0.908 176.827 176.000 -0.135 0.000 0.932 55 Q CA -0.148 55.596 55.803 -0.098 0.000 0.945 55 Q CB 0.229 28.902 28.738 -0.107 0.000 1.045 55 Q HN 0.321 nan 8.270 nan 0.000 0.511 56 S N 2.048 117.661 115.700 -0.145 0.000 2.560 56 S HA 0.048 4.518 4.470 0.001 0.000 0.284 56 S C -1.294 173.268 174.600 -0.064 0.000 1.327 56 S CA -1.211 56.912 58.200 -0.128 0.000 1.055 56 S CB 0.694 63.831 63.200 -0.105 0.000 0.868 56 S HN 0.112 nan 8.310 nan 0.000 0.506 57 P HA -0.010 nan 4.420 nan 0.000 0.233 57 P C 0.014 177.315 177.300 0.001 0.000 1.167 57 P CA 0.407 63.497 63.100 -0.017 0.000 0.770 57 P CB 0.143 31.835 31.700 -0.013 0.000 0.837 58 Q N 1.382 121.183 119.800 0.001 0.000 2.377 58 Q HA 0.064 4.404 4.340 0.001 0.000 0.249 58 Q C 1.138 177.167 176.000 0.049 0.000 1.005 58 Q CA 0.038 55.858 55.803 0.029 0.000 0.912 58 Q CB 0.934 29.687 28.738 0.025 0.000 1.223 58 Q HN 0.242 nan 8.270 nan 0.000 0.459 59 E N 4.835 125.082 120.200 0.078 0.000 2.049 59 E HA -0.219 4.132 4.350 0.001 0.000 0.198 59 E C 1.160 177.875 176.600 0.192 0.000 1.007 59 E CA 1.411 57.876 56.400 0.108 0.000 0.809 59 E CB -0.108 29.654 29.700 0.104 0.000 0.749 59 E HN 0.841 nan 8.360 nan 0.000 0.450 60 W N 1.457 122.747 121.300 -0.017 0.000 2.374 60 W HA -0.195 4.465 4.660 0.001 0.000 0.288 60 W C 1.968 178.471 176.519 -0.027 0.000 1.218 60 W CA 1.282 58.615 57.345 -0.019 0.000 1.245 60 W CB 0.065 29.515 29.460 -0.018 0.000 1.126 60 W HN 0.245 nan 8.180 nan 0.000 0.545 61 E N 0.590 120.747 120.200 -0.071 0.000 2.072 61 E HA -0.195 4.155 4.350 0.001 0.000 0.191 61 E C 2.305 178.788 176.600 -0.195 0.000 0.985 61 E CA 1.584 57.850 56.400 -0.223 0.000 0.801 61 E CB -0.370 29.261 29.700 -0.115 0.000 0.750 61 E HN 0.180 nan 8.360 nan 0.000 0.452 62 A N 0.942 123.711 122.820 -0.085 0.000 1.898 62 A HA -0.120 4.200 4.320 0.001 0.000 0.216 62 A C 2.197 179.750 177.584 -0.052 0.000 1.181 62 A CA 1.032 53.035 52.037 -0.057 0.000 0.620 62 A CB -0.622 18.369 19.000 -0.014 0.000 0.819 62 A HN 0.310 nan 8.150 nan 0.000 0.442 63 L N -0.991 120.220 121.223 -0.019 0.000 2.046 63 L HA -0.252 4.088 4.340 0.001 0.000 0.208 63 L C 2.909 179.709 176.870 -0.117 0.000 1.077 63 L CA 1.642 56.494 54.840 0.020 0.000 0.747 63 L CB -0.549 41.639 42.059 0.215 0.000 0.896 63 L HN 0.476 nan 8.230 nan 0.000 0.432 64 Q N -0.526 119.048 119.800 -0.377 0.000 2.124 64 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 64 Q C 2.424 178.259 176.000 -0.275 0.000 0.977 64 Q CA 1.499 57.018 55.803 -0.472 0.000 0.850 64 Q CB -0.215 28.055 28.738 -0.779 0.000 0.901 64 Q HN 0.565 nan 8.270 nan 0.000 0.429 65 A N 0.769 123.460 122.820 -0.214 0.000 1.908 65 A HA -0.186 4.134 4.320 0.001 0.000 0.218 65 A C 2.020 179.588 177.584 -0.027 0.000 1.181 65 A CA 1.147 53.107 52.037 -0.127 0.000 0.627 65 A CB -0.695 18.257 19.000 -0.081 0.000 0.818 65 A HN 0.321 nan 8.150 nan 0.000 0.445 66 L N -0.858 120.364 121.223 -0.002 0.000 2.083 66 L HA -0.155 4.186 4.340 0.001 0.000 0.209 66 L C 2.669 179.591 176.870 0.086 0.000 1.083 66 L CA 1.715 56.599 54.840 0.073 0.000 0.752 66 L CB -0.596 41.500 42.059 0.061 0.000 0.899 66 L HN 0.346 nan 8.230 nan 0.000 0.433 67 T N -1.077 113.488 114.554 0.018 0.000 2.951 67 T HA -0.089 4.261 4.350 0.001 0.000 0.268 67 T C 1.944 176.661 174.700 0.029 0.000 1.073 67 T CA 0.820 62.939 62.100 0.031 0.000 1.134 67 T CB 0.061 68.892 68.868 -0.062 0.000 0.884 67 T HN 0.061 nan 8.240 nan 0.000 0.479 68 V N 1.574 121.474 119.914 -0.024 0.000 2.379 68 V HA -0.076 4.044 4.120 0.001 0.000 0.245 68 V C 2.355 178.517 176.094 0.113 0.000 1.044 68 V CA 1.058 63.358 62.300 0.001 0.000 1.036 68 V CB -0.633 31.120 31.823 -0.117 0.000 0.664 68 V HN 0.337 nan 8.190 nan 0.000 0.453 69 L N 0.477 121.804 121.223 0.173 0.000 2.013 69 L HA -0.209 4.131 4.340 0.001 0.000 0.212 69 L C 2.374 179.420 176.870 0.293 0.000 1.073 69 L CA 2.050 57.067 54.840 0.294 0.000 0.753 69 L CB -0.835 41.465 42.059 0.401 0.000 0.890 69 L HN 0.374 nan 8.230 nan 0.000 0.432 70 E N -0.566 119.804 120.200 0.283 0.000 2.038 70 E HA -0.270 4.080 4.350 0.001 0.000 0.195 70 E C 2.148 178.870 176.600 0.204 0.000 1.000 70 E CA 1.306 57.876 56.400 0.282 0.000 0.803 70 E CB -0.342 29.507 29.700 0.247 0.000 0.750 70 E HN 0.675 nan 8.360 nan 0.000 0.448 71 A N 0.936 123.870 122.820 0.191 0.000 1.873 71 A HA -0.253 4.068 4.320 0.001 0.000 0.218 71 A C 2.524 180.121 177.584 0.020 0.000 1.193 71 A CA 1.681 53.818 52.037 0.167 0.000 0.629 71 A CB -1.087 18.060 19.000 0.244 0.000 0.826 71 A HN 0.415 nan 8.150 nan 0.000 0.447 72 C N -0.838 118.404 119.300 -0.097 0.000 2.413 72 C HA -0.172 4.288 4.460 0.001 0.000 0.276 72 C C 2.870 177.609 174.990 -0.418 0.000 1.248 72 C CA 1.421 60.141 59.018 -0.497 0.000 1.742 72 C CB -1.153 25.959 27.740 -1.045 0.000 2.017 72 C HN 0.589 nan 8.230 nan 0.000 0.481 73 M N 0.638 120.214 119.600 -0.041 0.000 2.195 73 M HA -0.145 4.336 4.480 0.001 0.000 0.260 73 M C 2.001 178.444 176.300 0.237 0.000 1.066 73 M CA 1.651 57.083 55.300 0.220 0.000 1.089 73 M CB -1.097 31.610 32.600 0.178 0.000 1.377 73 M HN 0.494 nan 8.290 nan 0.000 0.411 74 K N -0.754 119.705 120.400 0.098 0.000 2.211 74 K HA 0.049 4.369 4.320 0.001 0.000 0.201 74 K C 1.612 178.213 176.600 0.002 0.000 1.052 74 K CA 0.491 56.821 56.287 0.072 0.000 0.973 74 K CB 0.209 32.744 32.500 0.058 0.000 0.766 74 K HN 0.378 nan 8.250 nan 0.000 0.466 75 N N -0.215 118.447 118.700 -0.063 0.000 2.356 75 N HA -0.005 4.735 4.740 0.001 0.000 0.178 75 N C 0.703 176.107 175.510 -0.178 0.000 1.075 75 N CA 0.599 53.584 53.050 -0.108 0.000 0.889 75 N CB 0.555 38.982 38.487 -0.101 0.000 0.999 75 N HN 0.120 nan 8.380 nan 0.000 0.464 76 C N 1.179 120.321 119.300 -0.264 0.000 2.688 76 C HA 0.405 4.865 4.460 0.001 0.000 0.297 76 C C 1.472 176.315 174.990 -0.245 0.000 1.308 76 C CA -0.672 58.171 59.018 -0.291 0.000 1.726 76 C CB -1.068 26.372 27.740 -0.501 0.000 1.982 76 C HN 0.487 nan 8.230 nan 0.000 0.604 77 G N 1.599 110.220 108.800 -0.298 0.000 2.682 77 G HA2 -0.281 3.679 3.960 0.001 0.000 0.256 77 G HA3 -0.281 3.679 3.960 0.001 0.000 0.256 77 G C 0.765 175.223 174.900 -0.737 0.000 1.333 77 G CA 0.210 45.066 45.100 -0.406 0.000 0.904 77 G HN 0.447 nan 8.290 nan 0.000 0.569 78 R N 0.592 120.828 120.500 -0.439 0.000 2.081 78 R HA -0.123 4.217 4.340 0.001 0.000 0.235 78 R C 2.929 179.102 176.300 -0.213 0.000 1.131 78 R CA 1.889 57.814 56.100 -0.290 0.000 0.960 78 R CB -0.359 29.879 30.300 -0.102 0.000 0.856 78 R HN 0.725 nan 8.270 nan 0.000 0.436 79 R N -0.238 120.161 120.500 -0.167 0.000 2.117 79 R HA -0.191 4.150 4.340 0.001 0.000 0.243 79 R C 1.962 178.189 176.300 -0.121 0.000 1.143 79 R CA 1.803 57.831 56.100 -0.120 0.000 0.968 79 R CB -0.831 29.413 30.300 -0.093 0.000 0.863 79 R HN 0.204 nan 8.270 nan 0.000 0.444 80 F N 1.922 121.700 119.950 -0.287 0.000 2.187 80 F HA -0.025 4.502 4.527 0.000 0.000 0.295 80 F C 2.094 177.758 175.800 -0.227 0.000 1.091 80 F CA 1.382 59.223 58.000 -0.265 0.000 1.308 80 F CB -0.212 38.623 39.000 -0.274 0.000 1.030 80 F HN 0.028 nan 8.300 nan 0.000 0.487 81 H N -0.589 118.374 119.070 -0.178 0.000 2.387 81 H HA -0.157 4.399 4.556 0.001 0.000 0.299 81 H C 1.860 176.975 175.328 -0.356 0.000 1.099 81 H CA 1.434 57.295 56.048 -0.312 0.000 1.315 81 H CB -0.459 29.187 29.762 -0.194 0.000 1.380 81 H HN 0.421 nan 8.280 nan 0.000 0.513 82 N N 0.199 118.804 118.700 -0.158 0.000 2.223 82 N HA -0.136 4.605 4.740 0.001 0.000 0.185 82 N C 1.526 176.893 175.510 -0.238 0.000 1.016 82 N CA 0.597 53.544 53.050 -0.171 0.000 0.863 82 N CB 0.174 38.583 38.487 -0.130 0.000 0.983 82 N HN 0.358 nan 8.380 nan 0.000 0.429 83 E N 0.473 120.464 120.200 -0.348 0.000 2.170 83 E HA -0.016 4.334 4.350 0.001 0.000 0.191 83 E C 2.107 178.418 176.600 -0.482 0.000 0.981 83 E CA 0.391 56.563 56.400 -0.381 0.000 0.830 83 E CB -0.142 29.295 29.700 -0.440 0.000 0.775 83 E HN 0.156 nan 8.360 nan 0.000 0.470 84 V N 0.674 120.162 119.914 -0.710 0.000 2.626 84 V HA -0.098 4.022 4.120 0.001 0.000 0.252 84 V C 1.847 177.780 176.094 -0.270 0.000 1.067 84 V CA 1.704 63.543 62.300 -0.768 0.000 1.081 84 V CB -0.478 30.757 31.823 -0.981 0.000 0.686 84 V HN 0.240 nan 8.190 nan 0.000 0.468 85 G N 0.280 108.917 108.800 -0.271 0.000 3.496 85 G HA2 0.167 4.128 3.960 0.001 0.000 0.273 85 G HA3 0.167 4.128 3.960 0.001 0.000 0.273 85 G C 0.269 175.033 174.900 -0.227 0.000 1.279 85 G CA -0.198 44.785 45.100 -0.195 0.000 1.041 85 G HN 0.393 nan 8.290 nan 0.000 0.539 86 K N -0.427 119.875 120.400 -0.164 0.000 2.316 86 K HA 0.392 4.712 4.320 0.001 0.000 0.251 86 K C -0.022 176.522 176.600 -0.093 0.000 0.934 86 K CA -1.006 55.165 56.287 -0.193 0.000 0.802 86 K CB 1.633 34.080 32.500 -0.088 0.000 1.171 86 K HN -0.061 nan 8.250 nan 0.000 0.426 87 F N 1.268 121.252 119.950 0.057 0.000 2.250 87 F HA -0.137 4.391 4.527 0.000 0.000 0.301 87 F C 2.339 178.163 175.800 0.041 0.000 1.077 87 F CA 1.151 59.178 58.000 0.045 0.000 1.348 87 F CB -0.343 38.672 39.000 0.026 0.000 1.040 87 F HN 0.587 nan 8.300 nan 0.000 0.509 88 R N -0.650 119.972 120.500 0.202 0.000 2.117 88 R HA -0.240 4.100 4.340 0.001 0.000 0.243 88 R C 2.194 178.590 176.300 0.160 0.000 1.143 88 R CA 1.872 58.060 56.100 0.147 0.000 0.968 88 R CB -0.493 29.872 30.300 0.109 0.000 0.863 88 R HN 0.369 nan 8.270 nan 0.000 0.444 89 F N 0.166 120.134 119.950 0.031 0.000 2.274 89 F HA 0.104 4.632 4.527 0.000 0.000 0.288 89 F C 1.740 177.584 175.800 0.074 0.000 1.069 89 F CA 0.493 58.511 58.000 0.030 0.000 1.343 89 F CB -0.244 38.739 39.000 -0.028 0.000 1.089 89 F HN -0.117 nan 8.300 nan 0.000 0.517 90 L N 0.726 121.962 121.223 0.021 0.000 2.079 90 L HA -0.276 4.064 4.340 0.001 0.000 0.210 90 L C 2.095 178.929 176.870 -0.059 0.000 1.081 90 L CA 1.345 56.177 54.840 -0.013 0.000 0.752 90 L CB -0.988 41.190 42.059 0.198 0.000 0.896 90 L HN 0.191 nan 8.230 nan 0.000 0.433 91 N N -0.209 118.496 118.700 0.009 0.000 2.149 91 N HA -0.183 4.557 4.740 0.001 0.000 0.188 91 N C 1.774 177.188 175.510 -0.160 0.000 1.019 91 N CA 1.064 54.079 53.050 -0.059 0.000 0.857 91 N CB -0.182 38.289 38.487 -0.028 0.000 0.997 91 N HN 0.325 nan 8.380 nan 0.000 0.426 92 E N 0.526 120.612 120.200 -0.190 0.000 2.106 92 E HA -0.032 4.319 4.350 0.001 0.000 0.192 92 E C 2.139 178.603 176.600 -0.227 0.000 0.984 92 E CA 0.381 56.660 56.400 -0.202 0.000 0.806 92 E CB -0.192 29.392 29.700 -0.194 0.000 0.750 92 E HN 0.427 nan 8.360 nan 0.000 0.458 93 L N 0.218 121.262 121.223 -0.299 0.000 2.179 93 L HA -0.023 4.318 4.340 0.001 0.000 0.208 93 L C 2.455 179.251 176.870 -0.123 0.000 1.096 93 L CA 0.484 55.201 54.840 -0.205 0.000 0.779 93 L CB -0.299 41.637 42.059 -0.205 0.000 0.922 93 L HN 0.063 nan 8.230 nan 0.000 0.443 94 I N 0.109 120.603 120.570 -0.127 0.000 2.286 94 I HA -0.294 3.877 4.170 0.001 0.000 0.248 94 I C 2.421 178.444 176.117 -0.156 0.000 1.115 94 I CA 1.394 62.628 61.300 -0.110 0.000 1.392 94 I CB -0.218 37.711 38.000 -0.119 0.000 1.065 94 I HN 0.218 nan 8.210 nan 0.000 0.418 95 K N 0.244 120.503 120.400 -0.234 0.000 2.147 95 K HA -0.111 4.209 4.320 0.001 0.000 0.205 95 K C 2.003 178.575 176.600 -0.047 0.000 1.049 95 K CA 1.049 57.193 56.287 -0.237 0.000 0.936 95 K CB -0.126 32.223 32.500 -0.252 0.000 0.722 95 K HN 0.173 nan 8.250 nan 0.000 0.446 96 V N 1.137 121.019 119.914 -0.054 0.000 2.515 96 V HA -0.171 3.949 4.120 0.001 0.000 0.250 96 V C 2.088 178.184 176.094 0.003 0.000 1.058 96 V CA 1.750 64.039 62.300 -0.018 0.000 1.064 96 V CB -0.189 31.615 31.823 -0.032 0.000 0.675 96 V HN 0.260 nan 8.190 nan 0.000 0.461 97 V N -3.940 115.973 119.914 -0.001 0.000 3.644 97 V HA 0.293 4.413 4.120 0.001 0.000 0.267 97 V C 0.839 176.953 176.094 0.033 0.000 1.277 97 V CA 0.010 62.318 62.300 0.012 0.000 1.096 97 V CB 0.143 31.969 31.823 0.004 0.000 0.828 97 V HN 0.343 nan 8.190 nan 0.000 0.446 98 S N 2.743 118.480 115.700 0.061 0.000 2.465 98 S HA 0.397 4.868 4.470 0.001 0.000 0.279 98 S C -1.700 172.982 174.600 0.137 0.000 1.201 98 S CA -0.439 57.834 58.200 0.120 0.000 1.053 98 S CB 1.392 64.724 63.200 0.219 0.000 0.953 98 S HN 0.298 nan 8.310 nan 0.000 0.488 99 P HA -0.097 nan 4.420 nan 0.000 0.221 99 P C 1.173 178.485 177.300 0.020 0.000 1.145 99 P CA 0.767 63.892 63.100 0.042 0.000 0.795 99 P CB 0.217 31.928 31.700 0.019 0.000 0.775 100 K N -2.191 118.226 120.400 0.028 0.000 2.439 100 K HA -0.104 4.217 4.320 0.001 0.000 0.197 100 K C 0.624 177.001 176.600 -0.372 0.000 1.041 100 K CA 1.092 57.289 56.287 -0.150 0.000 0.970 100 K CB 0.025 32.424 32.500 -0.168 0.000 0.773 100 K HN 0.156 nan 8.250 nan 0.000 0.479 101 Y N -1.322 118.973 120.300 -0.008 0.000 3.213 101 Y HA 0.175 4.726 4.550 0.000 0.000 0.168 101 Y C 1.409 177.305 175.900 -0.007 0.000 0.880 101 Y CA -0.251 57.845 58.100 -0.007 0.000 1.806 101 Y CB 0.453 38.909 38.460 -0.007 0.000 1.369 101 Y HN -0.226 nan 8.280 nan 0.000 0.377 102 L N -0.599 120.737 121.223 0.188 0.000 2.817 102 L HA 0.345 4.685 4.340 0.001 0.000 0.248 102 L C 2.126 179.031 176.870 0.057 0.000 1.133 102 L CA 0.544 55.437 54.840 0.088 0.000 0.935 102 L CB -0.110 41.986 42.059 0.063 0.000 1.266 102 L HN 0.439 nan 8.230 nan 0.000 0.535 103 G N 0.923 109.764 108.800 0.068 0.000 2.574 103 G HA2 -0.306 3.654 3.960 0.001 0.000 0.220 103 G HA3 -0.306 3.654 3.960 0.001 0.000 0.220 103 G C 1.038 175.954 174.900 0.027 0.000 1.173 103 G CA 1.366 46.492 45.100 0.043 0.000 0.772 103 G HN 0.302 nan 8.290 nan 0.000 0.585 104 D N -0.213 120.201 120.400 0.023 0.000 2.310 104 D HA -0.016 4.624 4.640 0.001 0.000 0.212 104 D C 2.466 178.773 176.300 0.011 0.000 0.965 104 D CA 0.633 54.640 54.000 0.012 0.000 0.879 104 D CB 0.028 40.832 40.800 0.005 0.000 0.921 104 D HN 0.269 nan 8.370 nan 0.000 0.510 105 R N -0.266 120.243 120.500 0.014 0.000 2.282 105 R HA 0.137 4.477 4.340 0.001 0.000 0.195 105 R C 0.173 176.480 176.300 0.012 0.000 0.909 105 R CA 0.065 56.172 56.100 0.011 0.000 1.039 105 R CB 0.715 31.021 30.300 0.011 0.000 1.015 105 R HN -0.113 nan 8.270 nan 0.000 0.513 106 V N 1.939 121.861 119.914 0.014 0.000 2.649 106 V HA 0.126 4.246 4.120 0.001 0.000 0.292 106 V C 0.371 176.474 176.094 0.014 0.000 1.055 106 V CA -0.554 61.754 62.300 0.013 0.000 1.023 106 V CB 1.503 33.333 31.823 0.012 0.000 0.992 106 V HN 0.385 nan 8.190 nan 0.000 0.480 107 S N 3.552 119.263 115.700 0.018 0.000 2.573 107 S HA 0.120 4.590 4.470 0.001 0.000 0.277 107 S C 0.857 175.468 174.600 0.019 0.000 1.346 107 S CA -0.380 57.831 58.200 0.020 0.000 1.034 107 S CB 0.760 63.977 63.200 0.028 0.000 0.879 107 S HN 0.700 nan 8.310 nan 0.000 0.528 108 E N 1.340 121.549 120.200 0.016 0.000 2.204 108 E HA -0.099 4.252 4.350 0.001 0.000 0.194 108 E C 1.733 178.344 176.600 0.018 0.000 0.989 108 E CA 0.890 57.298 56.400 0.014 0.000 0.824 108 E CB -0.269 29.437 29.700 0.010 0.000 0.756 108 E HN 0.809 nan 8.360 nan 0.000 0.477 109 K N 0.785 121.199 120.400 0.024 0.000 2.026 109 K HA -0.097 4.223 4.320 0.001 0.000 0.208 109 K C 2.120 178.741 176.600 0.035 0.000 1.048 109 K CA 0.977 57.283 56.287 0.032 0.000 0.929 109 K CB 0.108 32.634 32.500 0.043 0.000 0.713 109 K HN -0.089 nan 8.250 nan 0.000 0.439 110 V N 1.640 121.575 119.914 0.035 0.000 2.295 110 V HA -0.254 3.866 4.120 0.001 0.000 0.246 110 V C 2.096 178.200 176.094 0.016 0.000 1.049 110 V CA 1.846 64.164 62.300 0.030 0.000 1.024 110 V CB -0.362 31.477 31.823 0.026 0.000 0.648 110 V HN 0.338 nan 8.190 nan 0.000 0.447 111 K N -0.395 120.012 120.400 0.013 0.000 2.097 111 K HA -0.144 4.176 4.320 0.001 0.000 0.206 111 K C 2.214 178.816 176.600 0.004 0.000 1.049 111 K CA 1.819 58.109 56.287 0.006 0.000 0.933 111 K CB -0.437 32.068 32.500 0.008 0.000 0.717 111 K HN 0.453 nan 8.250 nan 0.000 0.442 112 T N 1.247 115.805 114.554 0.007 0.000 2.746 112 T HA -0.151 4.199 4.350 0.001 0.000 0.267 112 T C 1.795 176.494 174.700 -0.001 0.000 1.039 112 T CA 1.502 63.605 62.100 0.005 0.000 1.142 112 T CB -0.087 68.787 68.868 0.009 0.000 0.866 112 T HN 0.094 nan 8.240 nan 0.000 0.444 113 K N 1.298 121.700 120.400 0.004 0.000 2.057 113 K HA -0.012 4.309 4.320 0.001 0.000 0.207 113 K C 2.040 178.615 176.600 -0.042 0.000 1.049 113 K CA 1.080 57.365 56.287 -0.003 0.000 0.931 113 K CB -0.903 31.611 32.500 0.022 0.000 0.714 113 K HN 0.173 nan 8.250 nan 0.000 0.440 114 V N 1.213 121.104 119.914 -0.037 0.000 2.407 114 V HA -0.238 3.882 4.120 0.001 0.000 0.248 114 V C 2.225 178.255 176.094 -0.108 0.000 1.055 114 V CA 1.491 63.746 62.300 -0.074 0.000 1.049 114 V CB -0.471 31.329 31.823 -0.037 0.000 0.662 114 V HN 0.279 nan 8.190 nan 0.000 0.455 115 I N -0.115 120.430 120.570 -0.042 0.000 2.252 115 I HA -0.170 4.000 4.170 0.001 0.000 0.245 115 I C 2.468 178.567 176.117 -0.031 0.000 1.102 115 I CA 1.396 62.702 61.300 0.010 0.000 1.385 115 I CB -1.212 36.815 38.000 0.044 0.000 1.064 115 I HN 0.453 nan 8.210 nan 0.000 0.414 116 E N 0.890 121.057 120.200 -0.056 0.000 2.023 116 E HA -0.216 4.135 4.350 0.001 0.000 0.196 116 E C 2.416 178.903 176.600 -0.189 0.000 1.003 116 E CA 1.242 57.608 56.400 -0.057 0.000 0.809 116 E CB -0.192 29.486 29.700 -0.037 0.000 0.755 116 E HN 0.383 nan 8.360 nan 0.000 0.449 117 L N 0.397 121.416 121.223 -0.340 0.000 1.989 117 L HA -0.243 4.098 4.340 0.001 0.000 0.211 117 L C 2.593 178.708 176.870 -1.259 0.000 1.071 117 L CA 0.651 55.022 54.840 -0.782 0.000 0.749 117 L CB -0.479 41.089 42.059 -0.818 0.000 0.890 117 L HN 0.197 nan 8.230 nan 0.000 0.431 118 L N -0.883 119.830 121.223 -0.851 0.000 2.013 118 L HA -0.290 4.051 4.340 0.001 0.000 0.212 118 L C 2.461 179.066 176.870 -0.442 0.000 1.073 118 L CA 1.896 56.414 54.840 -0.537 0.000 0.753 118 L CB -0.969 41.014 42.059 -0.125 0.000 0.890 118 L HN 0.204 nan 8.230 nan 0.000 0.432 119 Y N 0.065 120.017 120.300 -0.581 0.000 2.145 119 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 119 Y C 2.856 178.530 175.900 -0.377 0.000 1.145 119 Y CA 1.732 59.421 58.100 -0.684 0.000 1.148 119 Y CB -0.601 37.575 38.460 -0.473 0.000 0.981 119 Y HN 0.385 nan 8.280 nan 0.000 0.507 120 S N -0.894 114.586 115.700 -0.367 0.000 2.419 120 S HA -0.212 4.258 4.470 0.001 0.000 0.235 120 S C 1.759 176.286 174.600 -0.122 0.000 1.019 120 S CA 1.180 59.211 58.200 -0.281 0.000 0.982 120 S CB -1.035 62.087 63.200 -0.130 0.000 0.789 120 S HN 0.586 nan 8.310 nan 0.000 0.490 121 W N 2.846 124.012 121.300 -0.223 0.000 2.436 121 W HA 0.076 4.736 4.660 0.000 0.000 0.284 121 W C 2.956 179.334 176.519 -0.235 0.000 1.225 121 W CA 1.120 58.349 57.345 -0.194 0.000 1.271 121 W CB -1.714 27.671 29.460 -0.126 0.000 1.114 121 W HN 0.612 nan 8.180 nan 0.000 0.559 122 T N -2.245 112.240 114.554 -0.115 0.000 2.833 122 T HA -0.188 4.162 4.350 0.001 0.000 0.269 122 T C 1.713 176.301 174.700 -0.186 0.000 1.054 122 T CA 1.375 63.368 62.100 -0.179 0.000 1.135 122 T CB -0.309 68.376 68.868 -0.306 0.000 0.869 122 T HN -0.144 nan 8.240 nan 0.000 0.466 123 M N 1.167 120.609 119.600 -0.263 0.000 2.248 123 M HA 0.379 4.860 4.480 0.001 0.000 0.265 123 M C 2.799 179.035 176.300 -0.108 0.000 1.079 123 M CA 1.368 56.546 55.300 -0.203 0.000 1.150 123 M CB -1.321 31.116 32.600 -0.271 0.000 1.366 123 M HN 0.495 nan 8.290 nan 0.000 0.433 124 A N 0.003 122.776 122.820 -0.078 0.000 2.021 124 A HA 0.196 4.517 4.320 0.001 0.000 0.216 124 A C 1.276 178.806 177.584 -0.091 0.000 1.163 124 A CA 0.372 52.373 52.037 -0.060 0.000 0.676 124 A CB -0.091 18.893 19.000 -0.026 0.000 0.818 124 A HN 0.414 nan 8.150 nan 0.000 0.453 125 L N 0.079 121.245 121.223 -0.095 0.000 2.435 125 L HA 0.268 4.608 4.340 0.001 0.000 0.253 125 L C -2.154 174.671 176.870 -0.075 0.000 1.087 125 L CA -1.514 53.254 54.840 -0.121 0.000 0.950 125 L CB 1.494 43.434 42.059 -0.198 0.000 1.304 125 L HN 0.058 nan 8.230 nan 0.000 0.453 126 P HA -0.136 nan 4.420 nan 0.000 0.222 126 P C 0.766 178.048 177.300 -0.029 0.000 1.147 126 P CA 1.006 64.086 63.100 -0.033 0.000 0.790 126 P CB 0.401 32.087 31.700 -0.024 0.000 0.780 127 E N -0.644 119.533 120.200 -0.038 0.000 2.170 127 E HA -0.059 4.291 4.350 0.001 0.000 0.191 127 E C 0.552 177.122 176.600 -0.050 0.000 0.981 127 E CA 0.748 57.127 56.400 -0.036 0.000 0.830 127 E CB -0.751 28.930 29.700 -0.031 0.000 0.775 127 E HN 0.241 nan 8.360 nan 0.000 0.470 128 E N 1.013 121.171 120.200 -0.069 0.000 1.892 128 E HA 0.232 4.582 4.350 0.001 0.000 0.271 128 E C 0.530 177.089 176.600 -0.068 0.000 1.146 128 E CA 0.019 56.366 56.400 -0.089 0.000 1.096 128 E CB 0.468 30.094 29.700 -0.123 0.000 1.155 128 E HN 0.237 nan 8.360 nan 0.000 0.458 129 A N 2.924 125.712 122.820 -0.052 0.000 1.933 129 A HA -0.237 4.083 4.320 0.001 0.000 0.218 129 A C 1.940 179.510 177.584 -0.023 0.000 1.175 129 A CA 1.272 53.299 52.037 -0.017 0.000 0.628 129 A CB -0.105 18.901 19.000 0.009 0.000 0.814 129 A HN 0.332 nan 8.150 nan 0.000 0.444 130 K N -0.356 119.975 120.400 -0.116 0.000 2.211 130 K HA -0.086 4.235 4.320 0.001 0.000 0.204 130 K C 1.636 178.181 176.600 -0.091 0.000 1.047 130 K CA 1.436 57.582 56.287 -0.236 0.000 0.935 130 K CB -0.386 31.646 32.500 -0.779 0.000 0.728 130 K HN 0.583 nan 8.250 nan 0.000 0.452 131 I N 1.147 121.689 120.570 -0.047 0.000 2.315 131 I HA -0.279 3.891 4.170 0.001 0.000 0.248 131 I C 2.024 178.186 176.117 0.075 0.000 1.117 131 I CA 1.304 62.646 61.300 0.071 0.000 1.404 131 I CB -0.195 37.874 38.000 0.114 0.000 1.071 131 I HN 0.132 nan 8.210 nan 0.000 0.419 132 K N 0.603 121.001 120.400 -0.004 0.000 2.057 132 K HA -0.149 4.171 4.320 0.001 0.000 0.206 132 K C 1.694 178.209 176.600 -0.142 0.000 1.050 132 K CA 1.311 57.506 56.287 -0.154 0.000 0.935 132 K CB -0.144 32.282 32.500 -0.123 0.000 0.715 132 K HN 0.272 nan 8.250 nan 0.000 0.439 133 D N 1.016 121.477 120.400 0.101 0.000 2.092 133 D HA -0.176 4.465 4.640 0.001 0.000 0.193 133 D C 1.928 178.377 176.300 0.247 0.000 0.994 133 D CA 1.566 55.712 54.000 0.244 0.000 0.828 133 D CB -0.264 40.778 40.800 0.403 0.000 0.963 133 D HN 0.193 nan 8.370 nan 0.000 0.450 134 A N 0.286 123.295 122.820 0.313 0.000 1.902 134 A HA -0.233 4.088 4.320 0.001 0.000 0.217 134 A C 2.225 179.923 177.584 0.190 0.000 1.181 134 A CA 1.380 53.580 52.037 0.272 0.000 0.623 134 A CB -1.083 18.105 19.000 0.312 0.000 0.818 134 A HN 0.309 nan 8.150 nan 0.000 0.443 135 Y N 0.318 120.640 120.300 0.038 0.000 2.181 135 Y HA -0.246 4.304 4.550 0.001 0.000 0.288 135 Y C 2.305 178.250 175.900 0.075 0.000 1.146 135 Y CA 2.145 60.255 58.100 0.016 0.000 1.164 135 Y CB -0.684 37.751 38.460 -0.041 0.000 0.982 135 Y HN 0.591 nan 8.280 nan 0.000 0.515 136 H N -1.007 118.108 119.070 0.074 0.000 2.457 136 H HA -0.144 4.412 4.556 0.001 0.000 0.294 136 H C 2.103 177.394 175.328 -0.061 0.000 1.064 136 H CA 1.308 57.343 56.048 -0.022 0.000 1.330 136 H CB -0.112 29.696 29.762 0.077 0.000 1.395 136 H HN 0.543 nan 8.280 nan 0.000 0.541 137 M N -0.170 119.487 119.600 0.096 0.000 2.288 137 M HA -0.015 4.465 4.480 0.001 0.000 0.266 137 M C 1.518 177.805 176.300 -0.021 0.000 1.072 137 M CA 1.475 56.796 55.300 0.035 0.000 1.132 137 M CB -0.164 32.456 32.600 0.033 0.000 1.386 137 M HN 0.094 nan 8.290 nan 0.000 0.432 138 L N 0.406 121.591 121.223 -0.063 0.000 2.056 138 L HA -0.116 4.225 4.340 0.001 0.000 0.207 138 L C 2.534 179.322 176.870 -0.136 0.000 1.078 138 L CA 1.489 56.270 54.840 -0.098 0.000 0.749 138 L CB -0.716 41.271 42.059 -0.121 0.000 0.901 138 L HN 0.412 nan 8.230 nan 0.000 0.433 139 K N -0.323 119.949 120.400 -0.214 0.000 2.057 139 K HA -0.187 4.133 4.320 0.001 0.000 0.206 139 K C 2.204 178.753 176.600 -0.085 0.000 1.050 139 K CA 0.941 57.124 56.287 -0.174 0.000 0.935 139 K CB -0.196 32.182 32.500 -0.205 0.000 0.715 139 K HN 0.189 nan 8.250 nan 0.000 0.439 140 R N 1.278 121.743 120.500 -0.058 0.000 2.094 140 R HA -0.176 4.164 4.340 0.001 0.000 0.239 140 R C 1.907 178.190 176.300 -0.029 0.000 1.137 140 R CA 1.613 57.693 56.100 -0.033 0.000 0.943 140 R CB -0.013 30.278 30.300 -0.015 0.000 0.850 140 R HN 0.156 nan 8.270 nan 0.000 0.433 141 Q N -0.720 119.064 119.800 -0.027 0.000 2.515 141 Q HA 0.015 4.355 4.340 0.001 0.000 0.212 141 Q C 1.134 177.120 176.000 -0.022 0.000 0.970 141 Q CA 1.068 56.861 55.803 -0.018 0.000 0.941 141 Q CB 0.485 29.219 28.738 -0.007 0.000 0.998 141 Q HN 0.756 nan 8.270 nan 0.000 0.518 142 G N 0.708 109.487 108.800 -0.035 0.000 2.179 142 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 142 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 142 G C 0.908 175.788 174.900 -0.034 0.000 0.977 142 G CA 0.475 45.554 45.100 -0.035 0.000 0.641 142 G HN 0.424 nan 8.290 nan 0.000 0.533 143 I N -0.191 120.358 120.570 -0.036 0.000 2.286 143 I HA -0.021 4.149 4.170 0.001 0.000 0.248 143 I C 1.021 177.115 176.117 -0.039 0.000 1.115 143 I CA 1.124 62.408 61.300 -0.027 0.000 1.392 143 I CB -0.025 37.963 38.000 -0.019 0.000 1.065 143 I HN 0.094 nan 8.210 nan 0.000 0.418 144 V N 1.325 121.196 119.914 -0.072 0.000 2.313 144 V HA 0.114 4.235 4.120 0.001 0.000 0.278 144 V C 0.754 176.800 176.094 -0.079 0.000 1.017 144 V CA -0.271 61.980 62.300 -0.080 0.000 0.823 144 V CB 1.241 32.974 31.823 -0.150 0.000 1.010 144 V HN 0.227 nan 8.190 nan 0.000 0.443 145 Q N 2.674 122.443 119.800 -0.051 0.000 2.378 145 Q HA 0.066 4.406 4.340 0.001 0.000 0.205 145 Q C 0.500 176.474 176.000 -0.043 0.000 0.954 145 Q CA 0.747 56.524 55.803 -0.043 0.000 0.901 145 Q CB 0.521 29.241 28.738 -0.030 0.000 0.981 145 Q HN 0.929 nan 8.270 nan 0.000 0.483 146 S N -1.140 114.530 115.700 -0.050 0.000 2.614 146 S HA 0.149 4.619 4.470 0.001 0.000 0.280 146 S C -1.565 172.990 174.600 -0.075 0.000 1.111 146 S CA -1.253 56.918 58.200 -0.049 0.000 0.847 146 S CB 0.803 63.979 63.200 -0.040 0.000 1.079 146 S HN 0.024 nan 8.310 nan 0.000 0.452 147 D N 3.160 123.495 120.400 -0.108 0.000 2.488 147 D HA 0.315 4.956 4.640 0.001 0.000 0.238 147 D C -1.809 174.305 176.300 -0.311 0.000 1.138 147 D CA 0.182 53.994 54.000 -0.313 0.000 0.873 147 D CB 0.338 40.849 40.800 -0.481 0.000 1.183 147 D HN 0.503 nan 8.370 nan 0.000 0.458 148 P HA 0.403 nan 4.420 nan 0.000 0.283 148 P C -2.789 174.421 177.300 -0.151 0.000 1.271 148 P CA -1.670 61.318 63.100 -0.188 0.000 0.841 148 P CB 0.604 32.241 31.700 -0.105 0.000 1.122 149 P HA 0.359 nan 4.420 nan 0.000 0.278 149 P C -0.428 176.893 177.300 0.035 0.000 1.238 149 P CA -0.141 62.960 63.100 0.002 0.000 0.794 149 P CB 0.390 32.092 31.700 0.004 0.000 0.955 150 I N -1.185 119.430 120.570 0.075 0.000 2.828 150 I HA 0.686 4.856 4.170 0.001 0.000 0.302 150 I C -2.638 173.513 176.117 0.056 0.000 1.101 150 I CA -3.083 58.263 61.300 0.076 0.000 1.031 150 I CB 1.586 39.660 38.000 0.123 0.000 1.231 150 I HN 0.096 nan 8.210 nan 0.000 0.427 151 P HA 0.108 nan 4.420 nan 0.000 0.266 151 P C -0.782 176.543 177.300 0.041 0.000 1.195 151 P CA -0.183 62.943 63.100 0.043 0.000 0.768 151 P CB 0.800 32.529 31.700 0.048 0.000 0.838 152 V N 3.055 122.990 119.914 0.035 0.000 2.427 152 V HA 0.363 4.483 4.120 0.001 0.000 0.286 152 V C -0.722 175.387 176.094 0.024 0.000 1.034 152 V CA -0.228 62.090 62.300 0.030 0.000 0.893 152 V CB 1.349 33.188 31.823 0.027 0.000 0.982 152 V HN 0.544 nan 8.190 nan 0.000 0.452 153 D N 4.740 125.153 120.400 0.021 0.000 2.620 153 D HA 0.365 5.005 4.640 0.001 0.000 0.252 153 D C 0.890 177.196 176.300 0.011 0.000 1.207 153 D CA -0.576 53.434 54.000 0.017 0.000 0.884 153 D CB 1.853 42.666 40.800 0.022 0.000 1.262 153 D HN 0.510 nan 8.370 nan 0.000 0.552 154 R N 0.929 121.434 120.500 0.008 0.000 2.316 154 R HA -0.083 4.258 4.340 0.001 0.000 0.232 154 R C 1.371 177.673 176.300 0.003 0.000 1.137 154 R CA 1.633 57.736 56.100 0.005 0.000 1.012 154 R CB -0.100 30.202 30.300 0.003 0.000 0.859 154 R HN 0.479 nan 8.270 nan 0.000 0.474 155 T N -2.380 112.176 114.554 0.004 0.000 3.186 155 T HA 0.109 4.460 4.350 0.001 0.000 0.257 155 T C 1.385 176.087 174.700 0.003 0.000 1.029 155 T CA -0.338 61.764 62.100 0.003 0.000 0.916 155 T CB 0.170 69.040 68.868 0.004 0.000 1.041 155 T HN 0.010 nan 8.240 nan 0.000 0.562 156 L N 1.334 122.558 121.223 0.002 0.000 1.976 156 L HA 0.294 4.635 4.340 0.001 0.000 0.209 156 L C 1.047 177.907 176.870 -0.017 0.000 1.071 156 L CA 1.527 56.365 54.840 -0.003 0.000 0.746 156 L CB -0.448 41.607 42.059 -0.007 0.000 0.890 156 L HN 0.400 nan 8.230 nan 0.000 0.432 157 I N 0.000 120.559 120.570 -0.019 0.000 2.984 157 I HA 0.000 4.170 4.170 0.001 0.000 0.288 157 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 157 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 157 I HN 0.000 nan 8.210 nan 0.000 0.494