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 2xo6_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLEMKKGRGY VYQLEYHLIW CVKYRHQVLV GEVADGLKDI LRDIAAQNGL DATA SEQUENCE EVITMEVMPD HVHLLLSATP QQAIPDFVKA LKGASARRMF VAYPQLKEKL DATA SEQUENCE WGGNLWNPSY CILTVSENTR AQIQKFIESQ HDKE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.250 177.300 -0.083 0.000 1.155 7 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 7 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 8 L N -0.606 120.570 121.223 -0.078 0.000 3.316 8 L HA 0.204 4.550 4.340 0.010 0.000 0.300 8 L C -0.326 176.496 176.870 -0.079 0.000 1.128 8 L CA 0.433 55.223 54.840 -0.083 0.000 1.111 8 L CB 0.210 42.211 42.059 -0.097 0.000 1.687 8 L HN -0.014 nan 8.230 nan 0.000 0.594 9 E N 0.562 120.717 120.200 -0.074 0.000 2.222 9 E HA -0.211 4.145 4.350 0.010 0.000 0.189 9 E C -0.159 176.376 176.600 -0.109 0.000 1.415 9 E CA 0.562 56.914 56.400 -0.080 0.000 0.689 9 E CB -1.276 28.381 29.700 -0.072 0.000 1.107 9 E HN 0.136 nan 8.360 nan 0.000 0.350 10 M N 0.578 120.109 119.600 -0.115 0.000 2.243 10 M HA 0.198 4.684 4.480 0.010 0.000 0.341 10 M C 0.775 176.933 176.300 -0.237 0.000 1.130 10 M CA 0.644 55.846 55.300 -0.163 0.000 1.162 10 M CB 0.329 32.861 32.600 -0.113 0.000 1.497 10 M HN 0.047 nan 8.290 nan 0.000 0.456 11 K N 1.775 121.904 120.400 -0.451 0.000 2.123 11 K HA 0.565 4.891 4.320 0.010 0.000 0.248 11 K C -0.492 175.801 176.600 -0.511 0.000 0.969 11 K CA -0.810 55.151 56.287 -0.544 0.000 0.882 11 K CB 1.750 33.751 32.500 -0.832 0.000 1.080 11 K HN 0.453 nan 8.250 nan 0.000 0.441 12 K N 0.469 120.744 120.400 -0.209 0.000 2.375 12 K HA 0.544 4.870 4.320 0.010 0.000 0.249 12 K C -0.474 176.209 176.600 0.138 0.000 0.942 12 K CA -0.983 55.296 56.287 -0.013 0.000 0.806 12 K CB 2.234 34.710 32.500 -0.039 0.000 1.227 12 K HN 0.774 nan 8.250 nan 0.000 0.430 13 G N 0.370 109.230 108.800 0.101 0.000 2.818 13 G HA2 0.238 4.204 3.960 0.010 0.000 0.286 13 G HA3 0.238 4.204 3.960 0.010 0.000 0.286 13 G C 0.291 174.893 174.900 -0.496 0.000 1.364 13 G CA -0.533 44.514 45.100 -0.090 0.000 0.938 13 G HN 0.543 nan 8.290 nan 0.000 0.490 14 R N -0.596 119.617 120.500 -0.478 0.000 2.113 14 R HA -0.031 4.315 4.340 0.010 0.000 0.244 14 R C 1.793 177.818 176.300 -0.458 0.000 1.142 14 R CA 2.553 58.436 56.100 -0.362 0.000 0.953 14 R CB -0.614 29.572 30.300 -0.189 0.000 0.860 14 R HN 0.600 nan 8.270 nan 0.000 0.438 15 G N -1.930 106.348 108.800 -0.872 0.000 3.863 15 G HA2 0.299 4.264 3.960 0.010 0.000 0.290 15 G HA3 0.299 4.264 3.960 0.010 0.000 0.290 15 G C -1.051 173.735 174.900 -0.191 0.000 1.018 15 G CA -0.000 44.878 45.100 -0.370 0.000 0.824 15 G HN 0.361 nan 8.290 nan 0.000 0.507 16 Y N -3.463 116.890 120.300 0.089 0.000 2.702 16 Y HA 0.658 5.214 4.550 0.010 0.000 0.336 16 Y C -1.247 174.765 175.900 0.187 0.000 1.203 16 Y CA -1.652 56.522 58.100 0.122 0.000 1.072 16 Y CB 0.929 39.459 38.460 0.117 0.000 1.327 16 Y HN -0.087 nan 8.280 nan 0.000 0.456 17 V N 2.447 122.574 119.914 0.355 0.000 2.680 17 V HA 0.728 4.854 4.120 0.010 0.000 0.309 17 V C -1.254 175.027 176.094 0.311 0.000 1.052 17 V CA -0.827 61.606 62.300 0.222 0.000 0.908 17 V CB 1.687 33.559 31.823 0.081 0.000 1.001 17 V HN 0.880 nan 8.190 nan 0.000 0.431 18 Y N 2.151 122.508 120.300 0.095 0.000 2.656 18 Y HA 0.827 5.383 4.550 0.009 0.000 0.334 18 Y C -1.029 174.880 175.900 0.015 0.000 1.179 18 Y CA -1.306 56.827 58.100 0.055 0.000 1.050 18 Y CB 1.923 40.420 38.460 0.062 0.000 1.308 18 Y HN 0.471 nan 8.280 nan 0.000 0.456 19 Q N 2.402 122.278 119.800 0.126 0.000 2.483 19 Q HA 0.579 4.925 4.340 0.010 0.000 0.245 19 Q C -2.528 173.499 176.000 0.047 0.000 0.902 19 Q CA -0.302 55.520 55.803 0.032 0.000 0.767 19 Q CB 1.274 29.986 28.738 -0.043 0.000 1.341 19 Q HN 0.845 nan 8.270 nan 0.000 0.453 20 L N 2.702 123.968 121.223 0.071 0.000 2.376 20 L HA 0.687 5.033 4.340 0.010 0.000 0.275 20 L C -0.329 176.407 176.870 -0.223 0.000 0.987 20 L CA -0.547 54.227 54.840 -0.109 0.000 0.828 20 L CB 2.151 44.184 42.059 -0.044 0.000 1.249 20 L HN 0.535 nan 8.230 nan 0.000 0.409 21 E N 2.467 122.427 120.200 -0.401 0.000 2.340 21 E HA 0.597 4.953 4.350 0.010 0.000 0.273 21 E C -1.853 174.474 176.600 -0.456 0.000 0.891 21 E CA -0.822 55.396 56.400 -0.303 0.000 0.757 21 E CB 3.089 32.712 29.700 -0.129 0.000 1.231 21 E HN 0.320 nan 8.360 nan 0.000 0.439 22 Y N -0.295 120.051 120.300 0.076 0.000 2.524 22 Y HA 0.276 4.832 4.550 0.009 0.000 0.347 22 Y C -0.561 175.455 175.900 0.194 0.000 1.005 22 Y CA -0.907 57.282 58.100 0.148 0.000 1.025 22 Y CB 1.985 40.573 38.460 0.214 0.000 1.275 22 Y HN 0.521 nan 8.280 nan 0.000 0.460 23 H N 3.429 122.655 119.070 0.260 0.000 2.581 23 H HA 0.535 5.097 4.556 0.009 0.000 0.308 23 H C -1.724 173.742 175.328 0.229 0.000 1.040 23 H CA -0.948 55.218 56.048 0.196 0.000 1.231 23 H CB 1.127 30.980 29.762 0.152 0.000 1.396 23 H HN 0.588 nan 8.280 nan 0.000 0.467 24 L N 6.802 128.206 121.223 0.302 0.000 2.313 24 L HA 0.477 4.823 4.340 0.010 0.000 0.283 24 L C -1.689 175.247 176.870 0.110 0.000 1.013 24 L CA -0.490 54.484 54.840 0.223 0.000 0.816 24 L CB 1.088 43.343 42.059 0.328 0.000 1.236 24 L HN 0.554 nan 8.230 nan 0.000 0.419 25 I N 4.971 125.556 120.570 0.025 0.000 2.582 25 I HA 0.676 4.852 4.170 0.010 0.000 0.292 25 I C -1.206 174.938 176.117 0.044 0.000 1.066 25 I CA -0.100 61.099 61.300 -0.169 0.000 1.053 25 I CB 1.804 39.612 38.000 -0.320 0.000 1.241 25 I HN 0.772 nan 8.210 nan 0.000 0.421 26 W N 4.191 125.377 121.300 -0.190 0.000 3.075 26 W HA 0.824 5.489 4.660 0.008 0.000 0.334 26 W C -1.898 174.555 176.519 -0.111 0.000 1.243 26 W CA -0.859 56.386 57.345 -0.167 0.000 1.170 26 W CB 0.460 29.768 29.460 -0.254 0.000 1.452 26 W HN 0.517 nan 8.180 nan 0.000 0.572 27 C N 1.096 120.516 119.300 0.201 0.000 2.505 27 C HA 0.744 5.210 4.460 0.010 0.000 0.358 27 C C 0.531 175.784 174.990 0.439 0.000 1.226 27 C CA -0.645 58.491 59.018 0.197 0.000 1.900 27 C CB 1.521 29.328 27.740 0.112 0.000 2.306 27 C HN 0.530 nan 8.230 nan 0.000 0.512 28 V N 2.054 122.186 119.914 0.363 0.000 2.775 28 V HA 0.161 4.287 4.120 0.010 0.000 0.299 28 V C 0.346 176.506 176.094 0.110 0.000 1.062 28 V CA -0.088 62.410 62.300 0.331 0.000 1.063 28 V CB 0.947 32.882 31.823 0.187 0.000 0.994 28 V HN 0.831 nan 8.190 nan 0.000 0.483 29 K N 3.428 123.811 120.400 -0.028 0.000 2.436 29 K HA 0.028 4.354 4.320 0.010 0.000 0.275 29 K C 0.004 176.327 176.600 -0.461 0.000 0.999 29 K CA 0.551 56.635 56.287 -0.339 0.000 0.980 29 K CB -0.450 31.765 32.500 -0.475 0.000 0.919 29 K HN 0.601 nan 8.250 nan 0.000 0.484 30 Y N 1.144 121.313 120.300 -0.218 0.000 4.851 30 Y HA -0.399 4.156 4.550 0.009 0.000 0.235 30 Y C 0.708 176.462 175.900 -0.244 0.000 0.998 30 Y CA 0.900 58.806 58.100 -0.323 0.000 1.980 30 Y CB -1.572 36.477 38.460 -0.685 0.000 1.561 30 Y HN 0.860 nan 8.280 nan 0.000 0.585 31 R N 0.227 120.701 120.500 -0.043 0.000 3.641 31 R HA -0.217 4.129 4.340 0.010 0.000 0.286 31 R C -0.378 176.002 176.300 0.133 0.000 1.153 31 R CA 0.902 57.032 56.100 0.050 0.000 0.775 31 R CB -1.722 28.615 30.300 0.061 0.000 1.215 31 R HN 0.722 nan 8.270 nan 0.000 0.474 32 H N 0.346 119.488 119.070 0.119 0.000 2.815 32 H HA 0.030 4.591 4.556 0.010 0.000 0.350 32 H C 0.447 175.816 175.328 0.069 0.000 1.080 32 H CA -0.150 55.953 56.048 0.091 0.000 1.433 32 H CB 0.627 30.443 29.762 0.089 0.000 1.432 32 H HN 0.229 nan 8.280 nan 0.000 0.592 33 Q N 3.063 122.973 119.800 0.184 0.000 3.247 33 Q HA 0.043 4.388 4.340 0.010 0.000 0.326 33 Q C 0.838 176.877 176.000 0.066 0.000 1.402 33 Q CA -0.295 55.571 55.803 0.105 0.000 0.994 33 Q CB 0.295 29.079 28.738 0.077 0.000 1.647 33 Q HN 0.556 nan 8.270 nan 0.000 0.523 34 V N -2.646 117.307 119.914 0.065 0.000 3.650 34 V HA 0.106 4.231 4.120 0.010 0.000 0.271 34 V C 0.542 176.615 176.094 -0.034 0.000 1.281 34 V CA 0.039 62.347 62.300 0.013 0.000 1.120 34 V CB 0.098 31.924 31.823 0.005 0.000 0.856 34 V HN 0.312 nan 8.190 nan 0.000 0.443 35 L N 4.006 125.216 121.223 -0.022 0.000 2.423 35 L HA 0.493 4.838 4.340 0.010 0.000 0.249 35 L C 0.021 176.854 176.870 -0.061 0.000 1.276 35 L CA -0.035 54.774 54.840 -0.052 0.000 1.199 35 L CB -0.188 41.864 42.059 -0.012 0.000 1.407 35 L HN 0.448 nan 8.230 nan 0.000 0.410 36 V N -1.581 118.288 119.914 -0.075 0.000 3.141 36 V HA 1.030 5.156 4.120 0.010 0.000 0.312 36 V C 0.833 176.881 176.094 -0.076 0.000 1.157 36 V CA -0.250 62.014 62.300 -0.060 0.000 1.041 36 V CB 1.071 32.873 31.823 -0.035 0.000 1.071 36 V HN 0.609 nan 8.190 nan 0.000 0.441 37 G N 0.903 109.671 108.800 -0.052 0.000 2.672 37 G HA2 -0.316 3.649 3.960 0.010 0.000 0.324 37 G HA3 -0.316 3.649 3.960 0.010 0.000 0.324 37 G C 0.724 175.585 174.900 -0.064 0.000 1.286 37 G CA 1.126 46.200 45.100 -0.044 0.000 1.004 37 G HN 1.054 nan 8.290 nan 0.000 0.548 38 E N -0.235 119.932 120.200 -0.055 0.000 2.153 38 E HA -0.036 4.320 4.350 0.010 0.000 0.194 38 E C 2.826 179.268 176.600 -0.263 0.000 0.988 38 E CA 1.196 57.566 56.400 -0.050 0.000 0.811 38 E CB -0.169 29.577 29.700 0.077 0.000 0.746 38 E HN 0.310 nan 8.360 nan 0.000 0.466 39 V N 1.330 120.977 119.914 -0.445 0.000 2.343 39 V HA -0.277 3.849 4.120 0.010 0.000 0.247 39 V C 2.346 178.181 176.094 -0.431 0.000 1.051 39 V CA 1.922 63.737 62.300 -0.809 0.000 1.036 39 V CB -0.621 30.889 31.823 -0.522 0.000 0.654 39 V HN 0.296 nan 8.190 nan 0.000 0.451 40 A N -0.220 122.466 122.820 -0.222 0.000 1.930 40 A HA -0.265 4.060 4.320 0.010 0.000 0.217 40 A C 2.022 179.561 177.584 -0.075 0.000 1.175 40 A CA 2.023 53.991 52.037 -0.115 0.000 0.627 40 A CB -0.602 18.350 19.000 -0.081 0.000 0.815 40 A HN 0.621 nan 8.150 nan 0.000 0.443 41 D N -0.868 119.489 120.400 -0.072 0.000 2.144 41 D HA -0.010 4.636 4.640 0.010 0.000 0.200 41 D C 1.937 178.252 176.300 0.025 0.000 0.978 41 D CA 1.452 55.443 54.000 -0.014 0.000 0.833 41 D CB -0.290 40.512 40.800 0.003 0.000 0.961 41 D HN 0.302 nan 8.370 nan 0.000 0.470 42 G N 0.179 108.996 108.800 0.027 0.000 2.421 42 G HA2 -0.179 3.787 3.960 0.010 0.000 0.217 42 G HA3 -0.179 3.787 3.960 0.010 0.000 0.217 42 G C 1.496 176.480 174.900 0.140 0.000 1.143 42 G CA 0.696 45.903 45.100 0.178 0.000 0.784 42 G HN 0.324 nan 8.290 nan 0.000 0.541 43 L N 0.734 121.991 121.223 0.056 0.000 2.017 43 L HA 0.049 4.394 4.340 0.010 0.000 0.208 43 L C 2.684 179.620 176.870 0.111 0.000 1.073 43 L CA 2.012 56.919 54.840 0.111 0.000 0.745 43 L CB -0.527 41.593 42.059 0.103 0.000 0.894 43 L HN 0.126 nan 8.230 nan 0.000 0.432 44 K N -0.451 119.988 120.400 0.065 0.000 2.063 44 K HA -0.200 4.125 4.320 0.010 0.000 0.208 44 K C 1.810 178.448 176.600 0.064 0.000 1.048 44 K CA 1.747 58.066 56.287 0.053 0.000 0.928 44 K CB -0.371 32.144 32.500 0.025 0.000 0.713 44 K HN 0.377 nan 8.250 nan 0.000 0.442 45 D N 0.775 121.218 120.400 0.071 0.000 2.117 45 D HA -0.111 4.535 4.640 0.010 0.000 0.197 45 D C 1.871 178.220 176.300 0.082 0.000 0.987 45 D CA 0.974 55.017 54.000 0.070 0.000 0.829 45 D CB -0.157 40.690 40.800 0.078 0.000 0.961 45 D HN 0.146 nan 8.370 nan 0.000 0.460 46 I N 0.305 120.940 120.570 0.108 0.000 2.179 46 I HA -0.227 3.949 4.170 0.010 0.000 0.242 46 I C 2.302 178.486 176.117 0.112 0.000 1.088 46 I CA 0.727 62.097 61.300 0.116 0.000 1.357 46 I CB -0.085 38.008 38.000 0.154 0.000 1.051 46 I HN -0.019 nan 8.210 nan 0.000 0.409 47 L N -0.113 121.186 121.223 0.126 0.000 2.141 47 L HA -0.177 4.168 4.340 0.010 0.000 0.209 47 L C 2.713 179.632 176.870 0.081 0.000 1.094 47 L CA 1.197 56.111 54.840 0.124 0.000 0.763 47 L CB -0.546 41.603 42.059 0.151 0.000 0.908 47 L HN 0.161 nan 8.230 nan 0.000 0.437 48 R N -0.025 120.513 120.500 0.065 0.000 2.073 48 R HA -0.201 4.144 4.340 0.010 0.000 0.234 48 R C 1.983 178.307 176.300 0.040 0.000 1.134 48 R CA 1.881 58.007 56.100 0.044 0.000 0.952 48 R CB -0.374 29.948 30.300 0.036 0.000 0.850 48 R HN 0.302 nan 8.270 nan 0.000 0.433 49 D N 0.590 121.018 120.400 0.047 0.000 2.104 49 D HA -0.146 4.500 4.640 0.010 0.000 0.194 49 D C 1.753 178.076 176.300 0.038 0.000 0.994 49 D CA 1.240 55.265 54.000 0.041 0.000 0.830 49 D CB -0.012 40.816 40.800 0.047 0.000 0.959 49 D HN 0.145 nan 8.370 nan 0.000 0.452 50 I N 0.370 120.968 120.570 0.048 0.000 2.226 50 I HA -0.247 3.929 4.170 0.010 0.000 0.245 50 I C 2.506 178.639 176.117 0.026 0.000 1.100 50 I CA 1.040 62.364 61.300 0.040 0.000 1.374 50 I CB -0.367 37.664 38.000 0.052 0.000 1.057 50 I HN 0.068 nan 8.210 nan 0.000 0.413 51 A N 0.847 123.681 122.820 0.023 0.000 1.865 51 A HA -0.205 4.120 4.320 0.010 0.000 0.217 51 A C 2.564 180.146 177.584 -0.002 0.000 1.191 51 A CA 2.029 54.066 52.037 0.001 0.000 0.623 51 A CB -0.978 18.021 19.000 -0.001 0.000 0.826 51 A HN 0.429 nan 8.150 nan 0.000 0.444 52 A N 0.262 123.087 122.820 0.008 0.000 1.940 52 A HA -0.221 4.104 4.320 0.010 0.000 0.219 52 A C 2.141 179.731 177.584 0.011 0.000 1.176 52 A CA 1.793 53.835 52.037 0.009 0.000 0.631 52 A CB -0.700 18.309 19.000 0.014 0.000 0.814 52 A HN 0.814 nan 8.150 nan 0.000 0.446 53 Q N -1.257 118.552 119.800 0.014 0.000 2.472 53 Q HA 0.083 4.429 4.340 0.010 0.000 0.208 53 Q C 0.451 176.459 176.000 0.013 0.000 0.958 53 Q CA 0.913 56.725 55.803 0.015 0.000 0.932 53 Q CB -0.157 28.592 28.738 0.018 0.000 1.007 53 Q HN 0.602 nan 8.270 nan 0.000 0.508 54 N N 0.287 118.992 118.700 0.009 0.000 2.235 54 N HA 0.120 4.866 4.740 0.010 0.000 0.231 54 N C -0.003 175.508 175.510 0.001 0.000 1.177 54 N CA 0.593 53.649 53.050 0.009 0.000 0.874 54 N CB 1.423 39.919 38.487 0.015 0.000 1.097 54 N HN 0.474 nan 8.380 nan 0.000 0.518 55 G N 1.484 110.285 108.800 0.000 0.000 2.198 55 G HA2 -0.264 3.702 3.960 0.010 0.000 0.260 55 G HA3 -0.264 3.702 3.960 0.010 0.000 0.260 55 G C -0.122 174.765 174.900 -0.021 0.000 1.025 55 G CA 0.278 45.378 45.100 0.000 0.000 0.769 55 G HN 0.251 nan 8.290 nan 0.000 0.507 56 L N -0.934 120.261 121.223 -0.045 0.000 2.334 56 L HA 0.755 5.101 4.340 0.010 0.000 0.272 56 L C 0.067 176.907 176.870 -0.049 0.000 1.020 56 L CA -1.127 53.660 54.840 -0.088 0.000 0.812 56 L CB 1.825 43.783 42.059 -0.168 0.000 1.264 56 L HN 0.060 nan 8.230 nan 0.000 0.439 57 E N 1.089 121.262 120.200 -0.044 0.000 2.158 57 E HA 0.345 4.701 4.350 0.010 0.000 0.271 57 E C -1.177 175.407 176.600 -0.026 0.000 0.911 57 E CA -0.491 55.897 56.400 -0.021 0.000 0.767 57 E CB 1.841 31.537 29.700 -0.006 0.000 1.120 57 E HN 0.179 nan 8.360 nan 0.000 0.405 58 V N 6.681 126.585 119.914 -0.016 0.000 2.408 58 V HA 0.077 4.203 4.120 0.010 0.000 0.267 58 V C 0.952 177.040 176.094 -0.010 0.000 1.047 58 V CA -0.239 62.056 62.300 -0.010 0.000 0.937 58 V CB 0.731 32.555 31.823 0.002 0.000 0.999 58 V HN 0.728 nan 8.190 nan 0.000 0.472 59 I N 3.129 123.692 120.570 -0.013 0.000 2.628 59 I HA 0.130 4.306 4.170 0.010 0.000 0.255 59 I C 0.959 177.060 176.117 -0.026 0.000 1.119 59 I CA 1.078 62.366 61.300 -0.021 0.000 1.448 59 I CB -0.276 37.708 38.000 -0.026 0.000 1.133 59 I HN 0.584 nan 8.210 nan 0.000 0.438 60 T N 2.050 116.589 114.554 -0.024 0.000 2.923 60 T HA 0.577 4.933 4.350 0.010 0.000 0.311 60 T C -0.675 174.015 174.700 -0.017 0.000 1.183 60 T CA -0.418 61.661 62.100 -0.035 0.000 1.020 60 T CB 2.857 71.684 68.868 -0.068 0.000 1.165 60 T HN 0.064 nan 8.240 nan 0.000 0.482 61 M N 2.261 121.848 119.600 -0.022 0.000 2.324 61 M HA 0.588 5.074 4.480 0.010 0.000 0.288 61 M C -1.947 174.335 176.300 -0.030 0.000 1.097 61 M CA -0.403 54.889 55.300 -0.014 0.000 0.928 61 M CB 1.841 34.436 32.600 -0.009 0.000 1.648 61 M HN 0.367 nan 8.290 nan 0.000 0.460 62 E N 3.686 123.871 120.200 -0.025 0.000 2.246 62 E HA 0.498 4.854 4.350 0.010 0.000 0.266 62 E C -1.612 174.939 176.600 -0.081 0.000 0.880 62 E CA -0.491 55.883 56.400 -0.043 0.000 0.762 62 E CB 2.821 32.495 29.700 -0.044 0.000 1.180 62 E HN 0.584 nan 8.360 nan 0.000 0.416 63 V N 4.593 124.444 119.914 -0.105 0.000 2.384 63 V HA 0.380 4.506 4.120 0.010 0.000 0.287 63 V C 0.219 176.207 176.094 -0.176 0.000 1.020 63 V CA -0.575 61.632 62.300 -0.154 0.000 0.850 63 V CB 1.276 33.039 31.823 -0.099 0.000 0.987 63 V HN 0.596 nan 8.190 nan 0.000 0.436 64 M N 5.366 124.783 119.600 -0.305 0.000 2.649 64 M HA 0.460 4.945 4.480 0.010 0.000 0.294 64 M C -1.646 174.554 176.300 -0.168 0.000 1.206 64 M CA -2.447 52.680 55.300 -0.288 0.000 0.928 64 M CB 1.072 33.335 32.600 -0.561 0.000 1.571 64 M HN 0.161 nan 8.290 nan 0.000 0.501 65 P HA -0.155 nan 4.420 nan 0.000 0.218 65 P C 0.169 177.491 177.300 0.037 0.000 1.148 65 P CA 1.507 64.602 63.100 -0.009 0.000 0.822 65 P CB 0.157 31.868 31.700 0.019 0.000 0.784 66 D N -3.677 116.771 120.400 0.080 0.000 2.500 66 D HA 0.011 4.657 4.640 0.010 0.000 0.217 66 D C 0.457 176.875 176.300 0.197 0.000 1.159 66 D CA -0.084 54.008 54.000 0.154 0.000 0.828 66 D CB -0.501 40.402 40.800 0.173 0.000 1.039 66 D HN 0.293 nan 8.370 nan 0.000 0.512 67 H N -2.083 116.957 119.070 -0.050 0.000 3.017 67 H HA 0.672 5.235 4.556 0.011 0.000 0.346 67 H C -1.801 173.318 175.328 -0.348 0.000 1.286 67 H CA -0.973 54.949 56.048 -0.209 0.000 1.120 67 H CB 1.048 30.675 29.762 -0.224 0.000 1.860 67 H HN -0.184 nan 8.280 nan 0.000 0.542 68 V N 1.761 121.278 119.914 -0.661 0.000 2.709 68 V HA 0.300 4.425 4.120 0.010 0.000 0.308 68 V C -0.492 175.165 176.094 -0.729 0.000 1.062 68 V CA -0.685 61.145 62.300 -0.783 0.000 0.901 68 V CB 1.931 32.950 31.823 -1.339 0.000 1.003 68 V HN 0.776 nan 8.190 nan 0.000 0.425 69 H N 4.655 123.531 119.070 -0.322 0.000 2.469 69 H HA 0.679 5.241 4.556 0.009 0.000 0.342 69 H C -1.119 174.156 175.328 -0.089 0.000 1.115 69 H CA -0.468 55.524 56.048 -0.093 0.000 1.204 69 H CB 2.417 32.227 29.762 0.081 0.000 1.492 69 H HN 0.378 nan 8.280 nan 0.000 0.499 70 L N 3.812 125.122 121.223 0.146 0.000 2.410 70 L HA 0.257 4.603 4.340 0.010 0.000 0.270 70 L C -0.929 176.060 176.870 0.198 0.000 0.983 70 L CA -0.940 53.977 54.840 0.128 0.000 0.822 70 L CB 2.564 44.701 42.059 0.130 0.000 1.285 70 L HN 0.229 nan 8.230 nan 0.000 0.409 71 L N 4.738 126.020 121.223 0.099 0.000 2.287 71 L HA 0.665 5.010 4.340 0.010 0.000 0.287 71 L C -1.145 175.755 176.870 0.049 0.000 1.022 71 L CA 0.044 54.930 54.840 0.077 0.000 0.814 71 L CB 1.231 43.276 42.059 -0.024 0.000 1.217 71 L HN 0.425 nan 8.230 nan 0.000 0.420 72 L N 3.375 124.637 121.223 0.065 0.000 2.354 72 L HA 0.643 4.989 4.340 0.010 0.000 0.264 72 L C -0.256 176.618 176.870 0.006 0.000 1.008 72 L CA -0.651 54.190 54.840 0.002 0.000 0.819 72 L CB 2.174 44.182 42.059 -0.084 0.000 1.339 72 L HN 0.580 nan 8.230 nan 0.000 0.420 73 S N 0.844 116.531 115.700 -0.022 0.000 2.454 73 S HA 0.904 5.379 4.470 0.010 0.000 0.306 73 S C -0.694 173.905 174.600 -0.001 0.000 1.100 73 S CA -0.214 57.984 58.200 -0.003 0.000 1.087 73 S CB 1.436 64.639 63.200 0.005 0.000 1.019 73 S HN 0.751 nan 8.310 nan 0.000 0.480 74 A N 2.698 125.548 122.820 0.050 0.000 2.530 74 A HA 0.888 5.214 4.320 0.010 0.000 0.288 74 A C 0.032 177.640 177.584 0.041 0.000 1.172 74 A CA -0.576 51.484 52.037 0.039 0.000 0.733 74 A CB 1.123 20.176 19.000 0.089 0.000 1.320 74 A HN 0.951 nan 8.150 nan 0.000 0.419 75 T N -2.339 112.164 114.554 -0.085 0.000 2.923 75 T HA 0.612 4.968 4.350 0.010 0.000 0.281 75 T C -2.301 172.148 174.700 -0.418 0.000 0.995 75 T CA -1.669 60.168 62.100 -0.439 0.000 0.985 75 T CB 1.267 69.926 68.868 -0.348 0.000 1.114 75 T HN 0.174 nan 8.240 nan 0.000 0.548 76 P HA 0.013 nan 4.420 nan 0.000 0.226 76 P C 1.315 178.417 177.300 -0.328 0.000 1.153 76 P CA 0.637 63.442 63.100 -0.491 0.000 0.777 76 P CB 0.092 31.315 31.700 -0.795 0.000 0.794 77 Q N -1.094 118.518 119.800 -0.314 0.000 2.451 77 Q HA 0.033 4.379 4.340 0.010 0.000 0.206 77 Q C 0.481 176.443 176.000 -0.064 0.000 0.947 77 Q CA 0.636 56.342 55.803 -0.163 0.000 0.937 77 Q CB -0.208 28.460 28.738 -0.117 0.000 1.025 77 Q HN 0.416 nan 8.270 nan 0.000 0.511 78 Q N 0.613 120.401 119.800 -0.020 0.000 2.361 78 Q HA 0.440 4.786 4.340 0.010 0.000 0.250 78 Q C -0.811 175.272 176.000 0.138 0.000 1.023 78 Q CA -0.178 55.685 55.803 0.101 0.000 0.915 78 Q CB 1.234 30.065 28.738 0.154 0.000 1.238 78 Q HN 0.179 nan 8.270 nan 0.000 0.451 79 A N 3.020 125.847 122.820 0.011 0.000 2.388 79 A HA 0.224 4.550 4.320 0.010 0.000 0.257 79 A C 0.796 178.116 177.584 -0.441 0.000 1.095 79 A CA -0.306 51.649 52.037 -0.136 0.000 0.791 79 A CB 0.301 19.219 19.000 -0.137 0.000 1.029 79 A HN 0.981 nan 8.150 nan 0.000 0.489 80 I N 1.990 122.157 120.570 -0.672 0.000 2.127 80 I HA -0.160 4.016 4.170 0.010 0.000 0.241 80 I C -0.641 174.801 176.117 -1.126 0.000 1.075 80 I CA 1.660 62.140 61.300 -1.367 0.000 1.334 80 I CB -0.911 36.618 38.000 -0.786 0.000 1.040 80 I HN 0.502 nan 8.210 nan 0.000 0.405 81 P HA -0.126 nan 4.420 nan 0.000 0.218 81 P C 0.898 177.947 177.300 -0.418 0.000 1.149 81 P CA 1.358 64.189 63.100 -0.448 0.000 0.817 81 P CB -0.044 31.528 31.700 -0.213 0.000 0.785 82 D N -0.730 119.461 120.400 -0.347 0.000 2.097 82 D HA -0.143 4.502 4.640 0.010 0.000 0.197 82 D C 1.810 178.010 176.300 -0.167 0.000 0.984 82 D CA 1.163 55.040 54.000 -0.206 0.000 0.826 82 D CB -0.894 39.837 40.800 -0.115 0.000 0.973 82 D HN 0.344 nan 8.370 nan 0.000 0.460 83 F N -0.009 119.819 119.950 -0.202 0.000 2.367 83 F HA 0.008 4.541 4.527 0.010 0.000 0.298 83 F C 2.000 177.637 175.800 -0.273 0.000 1.094 83 F CA 0.229 58.111 58.000 -0.197 0.000 1.409 83 F CB -0.581 38.322 39.000 -0.161 0.000 1.064 83 F HN -0.247 nan 8.300 nan 0.000 0.528 84 V N 1.454 121.115 119.914 -0.421 0.000 2.358 84 V HA -0.253 3.873 4.120 0.010 0.000 0.246 84 V C 2.686 178.522 176.094 -0.430 0.000 1.047 84 V CA 2.184 64.180 62.300 -0.507 0.000 1.035 84 V CB -0.757 30.451 31.823 -1.024 0.000 0.658 84 V HN 0.421 nan 8.190 nan 0.000 0.452 85 K N 0.537 120.734 120.400 -0.339 0.000 2.057 85 K HA -0.181 4.145 4.320 0.010 0.000 0.207 85 K C 2.206 178.710 176.600 -0.161 0.000 1.049 85 K CA 1.605 57.756 56.287 -0.227 0.000 0.931 85 K CB -0.332 32.072 32.500 -0.161 0.000 0.714 85 K HN 0.404 nan 8.250 nan 0.000 0.440 86 A N 1.353 124.104 122.820 -0.114 0.000 1.883 86 A HA -0.138 4.188 4.320 0.010 0.000 0.217 86 A C 2.144 179.688 177.584 -0.066 0.000 1.186 86 A CA 1.451 53.456 52.037 -0.054 0.000 0.624 86 A CB -0.597 18.396 19.000 -0.011 0.000 0.822 86 A HN 0.326 nan 8.150 nan 0.000 0.444 87 L N -1.144 120.008 121.223 -0.118 0.000 2.044 87 L HA -0.133 4.213 4.340 0.010 0.000 0.205 87 L C 2.614 179.320 176.870 -0.273 0.000 1.075 87 L CA 1.643 56.395 54.840 -0.147 0.000 0.747 87 L CB -0.337 41.630 42.059 -0.153 0.000 0.903 87 L HN 0.300 nan 8.230 nan 0.000 0.435 88 K N -0.276 119.809 120.400 -0.524 0.000 2.098 88 K HA -0.002 4.324 4.320 0.010 0.000 0.203 88 K C 2.149 178.740 176.600 -0.014 0.000 1.051 88 K CA 1.029 56.948 56.287 -0.614 0.000 0.957 88 K CB -0.346 31.565 32.500 -0.982 0.000 0.738 88 K HN 0.317 nan 8.250 nan 0.000 0.447 89 G N 1.020 109.791 108.800 -0.049 0.000 2.402 89 G HA2 -0.219 3.747 3.960 0.010 0.000 0.216 89 G HA3 -0.219 3.747 3.960 0.010 0.000 0.216 89 G C 1.570 176.526 174.900 0.093 0.000 1.162 89 G CA 0.888 46.020 45.100 0.053 0.000 0.777 89 G HN 0.330 nan 8.290 nan 0.000 0.539 90 A N 1.100 123.959 122.820 0.065 0.000 2.016 90 A HA 0.101 4.427 4.320 0.010 0.000 0.217 90 A C 2.688 180.351 177.584 0.133 0.000 1.162 90 A CA 2.076 54.162 52.037 0.082 0.000 0.662 90 A CB -0.472 18.560 19.000 0.054 0.000 0.812 90 A HN 0.604 nan 8.150 nan 0.000 0.450 91 S N 0.341 116.157 115.700 0.194 0.000 2.371 91 S HA 0.070 4.546 4.470 0.010 0.000 0.224 91 S C 2.134 176.889 174.600 0.259 0.000 1.029 91 S CA 1.140 59.509 58.200 0.281 0.000 0.978 91 S CB -0.696 62.761 63.200 0.428 0.000 0.833 91 S HN 0.797 nan 8.310 nan 0.000 0.466 92 A N 3.048 126.043 122.820 0.292 0.000 1.865 92 A HA -0.097 4.229 4.320 0.010 0.000 0.217 92 A C 2.358 180.002 177.584 0.100 0.000 1.191 92 A CA 1.587 53.613 52.037 -0.018 0.000 0.623 92 A CB -0.806 18.182 19.000 -0.021 0.000 0.826 92 A HN 0.409 nan 8.150 nan 0.000 0.444 93 R N 0.133 120.728 120.500 0.158 0.000 2.082 93 R HA -0.113 4.233 4.340 0.010 0.000 0.234 93 R C 2.316 178.710 176.300 0.155 0.000 1.136 93 R CA 2.015 58.217 56.100 0.170 0.000 0.935 93 R CB -0.598 29.769 30.300 0.112 0.000 0.842 93 R HN 0.627 nan 8.270 nan 0.000 0.430 94 R N -0.447 120.126 120.500 0.122 0.000 2.105 94 R HA -0.074 4.272 4.340 0.010 0.000 0.239 94 R C 2.403 178.772 176.300 0.115 0.000 1.135 94 R CA 1.616 57.780 56.100 0.107 0.000 0.967 94 R CB -0.236 30.126 30.300 0.102 0.000 0.861 94 R HN 0.212 nan 8.270 nan 0.000 0.442 95 M N -0.488 119.175 119.600 0.104 0.000 2.132 95 M HA -0.100 4.386 4.480 0.010 0.000 0.263 95 M C 2.045 178.409 176.300 0.106 0.000 1.065 95 M CA 1.608 56.973 55.300 0.109 0.000 1.122 95 M CB -0.647 31.905 32.600 -0.081 0.000 1.365 95 M HN 0.110 nan 8.290 nan 0.000 0.411 96 F N -0.204 119.777 119.950 0.052 0.000 2.171 96 F HA -0.176 4.357 4.527 0.009 0.000 0.300 96 F C 2.442 178.257 175.800 0.024 0.000 1.090 96 F CA 0.656 58.678 58.000 0.036 0.000 1.293 96 F CB -0.394 38.608 39.000 0.003 0.000 1.013 96 F HN -0.134 nan 8.300 nan 0.000 0.486 97 V N -0.388 119.645 119.914 0.200 0.000 2.427 97 V HA -0.263 3.863 4.120 0.010 0.000 0.248 97 V C 2.384 178.470 176.094 -0.012 0.000 1.051 97 V CA 1.808 64.157 62.300 0.082 0.000 1.048 97 V CB -0.920 30.936 31.823 0.055 0.000 0.666 97 V HN 0.349 nan 8.190 nan 0.000 0.456 98 A N -1.697 121.075 122.820 -0.080 0.000 2.016 98 A HA 0.013 4.339 4.320 0.010 0.000 0.217 98 A C 0.864 178.000 177.584 -0.746 0.000 1.162 98 A CA 0.850 52.650 52.037 -0.396 0.000 0.662 98 A CB -0.175 18.536 19.000 -0.481 0.000 0.812 98 A HN 0.597 nan 8.150 nan 0.000 0.450 99 Y N -1.398 118.931 120.300 0.048 0.000 2.662 99 Y HA 0.341 4.895 4.550 0.006 0.000 0.358 99 Y C -2.186 173.767 175.900 0.089 0.000 1.041 99 Y CA -2.142 55.985 58.100 0.044 0.000 1.184 99 Y CB 0.929 39.393 38.460 0.006 0.000 1.114 99 Y HN 0.146 nan 8.280 nan 0.000 0.650 100 P HA -0.222 nan 4.420 nan 0.000 0.223 100 P C 1.509 178.919 177.300 0.183 0.000 1.144 100 P CA 1.309 64.507 63.100 0.164 0.000 0.783 100 P CB 0.342 32.093 31.700 0.085 0.000 0.771 101 Q N -0.017 119.888 119.800 0.174 0.000 2.226 101 Q HA -0.128 4.218 4.340 0.010 0.000 0.204 101 Q C 1.917 178.025 176.000 0.179 0.000 0.975 101 Q CA 1.283 57.178 55.803 0.152 0.000 0.866 101 Q CB -1.416 27.399 28.738 0.128 0.000 0.915 101 Q HN 0.303 nan 8.270 nan 0.000 0.440 102 L N 0.803 122.154 121.223 0.213 0.000 2.129 102 L HA -0.170 4.176 4.340 0.010 0.000 0.212 102 L C 2.412 179.495 176.870 0.356 0.000 1.087 102 L CA 1.545 56.512 54.840 0.211 0.000 0.757 102 L CB -0.399 41.703 42.059 0.071 0.000 0.896 102 L HN 0.192 nan 8.230 nan 0.000 0.434 103 K N 0.149 120.781 120.400 0.387 0.000 2.442 103 K HA -0.173 4.153 4.320 0.010 0.000 0.198 103 K C 1.806 178.597 176.600 0.317 0.000 1.044 103 K CA 1.102 57.583 56.287 0.322 0.000 0.948 103 K CB -0.040 32.563 32.500 0.171 0.000 0.762 103 K HN 0.544 nan 8.250 nan 0.000 0.472 104 E N 0.564 120.918 120.200 0.258 0.000 2.285 104 E HA -0.153 4.203 4.350 0.010 0.000 0.194 104 E C 1.258 178.078 176.600 0.367 0.000 0.997 104 E CA 0.982 57.526 56.400 0.240 0.000 0.845 104 E CB 0.135 29.916 29.700 0.133 0.000 0.782 104 E HN 0.133 nan 8.360 nan 0.000 0.491 105 K N 0.013 120.615 120.400 0.338 0.000 2.412 105 K HA 0.322 4.647 4.320 0.010 0.000 0.202 105 K C -0.016 176.709 176.600 0.209 0.000 1.102 105 K CA -0.056 56.404 56.287 0.288 0.000 1.027 105 K CB 0.919 33.446 32.500 0.046 0.000 0.931 105 K HN 0.002 nan 8.250 nan 0.000 0.557 106 L N 1.381 122.760 121.223 0.261 0.000 2.462 106 L HA 0.288 4.634 4.340 0.010 0.000 0.255 106 L C -0.715 176.246 176.870 0.151 0.000 1.076 106 L CA -0.618 54.307 54.840 0.142 0.000 0.920 106 L CB 0.650 42.913 42.059 0.341 0.000 1.214 106 L HN 0.304 nan 8.230 nan 0.000 0.472 107 W N 0.608 121.977 121.300 0.115 0.000 3.127 107 W HA 0.438 5.102 4.660 0.008 0.000 0.344 107 W C 1.000 177.508 176.519 -0.018 0.000 1.151 107 W CA -0.242 57.106 57.345 0.005 0.000 1.765 107 W CB -0.010 29.453 29.460 0.005 0.000 1.085 107 W HN 0.332 nan 8.180 nan 0.000 0.596 108 G N 0.610 109.308 108.800 -0.170 0.000 3.233 108 G HA2 0.347 4.313 3.960 0.010 0.000 0.227 108 G HA3 0.347 4.313 3.960 0.010 0.000 0.227 108 G C 1.276 176.148 174.900 -0.047 0.000 1.175 108 G CA 0.028 45.093 45.100 -0.059 0.000 0.781 108 G HN 0.882 nan 8.290 nan 0.000 0.542 109 G N -0.013 108.714 108.800 -0.122 0.000 2.137 109 G HA2 -0.245 3.721 3.960 0.010 0.000 0.237 109 G HA3 -0.245 3.721 3.960 0.010 0.000 0.237 109 G C -0.155 174.734 174.900 -0.020 0.000 1.002 109 G CA -0.089 44.916 45.100 -0.159 0.000 0.702 109 G HN 0.486 nan 8.290 nan 0.000 0.515 110 N N -0.424 118.318 118.700 0.069 0.000 2.371 110 N HA 0.409 5.155 4.740 0.010 0.000 0.291 110 N C 0.773 176.366 175.510 0.139 0.000 1.053 110 N CA -0.614 52.494 53.050 0.097 0.000 0.870 110 N CB 2.107 40.575 38.487 -0.032 0.000 1.503 110 N HN 0.081 nan 8.380 nan 0.000 0.485 111 L N 0.566 121.757 121.223 -0.053 0.000 2.253 111 L HA 0.335 4.681 4.340 0.010 0.000 0.205 111 L C -0.296 176.285 176.870 -0.482 0.000 1.078 111 L CA 0.535 55.039 54.840 -0.559 0.000 0.805 111 L CB 0.351 41.598 42.059 -1.352 0.000 0.963 111 L HN 0.441 nan 8.230 nan 0.000 0.459 112 W N 0.572 121.872 121.300 0.001 0.000 2.512 112 W HA 0.270 4.936 4.660 0.009 0.000 0.335 112 W C 0.315 176.797 176.519 -0.063 0.000 1.088 112 W CA -0.990 56.361 57.345 0.009 0.000 1.236 112 W CB 0.317 29.770 29.460 -0.012 0.000 1.307 112 W HN -0.081 nan 8.180 nan 0.000 0.567 113 N N 3.850 122.712 118.700 0.269 0.000 2.412 113 N HA -0.022 4.723 4.740 0.010 0.000 0.254 113 N C -1.119 174.447 175.510 0.093 0.000 1.232 113 N CA -0.850 52.246 53.050 0.077 0.000 0.880 113 N CB 1.043 39.589 38.487 0.099 0.000 1.076 113 N HN 0.188 nan 8.380 nan 0.000 0.458 114 P HA 0.034 nan 4.420 nan 0.000 0.242 114 P C -0.325 176.985 177.300 0.016 0.000 1.197 114 P CA 0.273 63.383 63.100 0.016 0.000 0.765 114 P CB 0.320 32.011 31.700 -0.014 0.000 0.936 115 S N -0.148 115.561 115.700 0.016 0.000 2.638 115 S HA 0.604 5.080 4.470 0.010 0.000 0.298 115 S C -0.546 174.092 174.600 0.064 0.000 1.111 115 S CA -0.401 57.782 58.200 -0.029 0.000 1.027 115 S CB 0.727 63.884 63.200 -0.072 0.000 1.064 115 S HN 0.151 nan 8.310 nan 0.000 0.525 116 Y N -1.572 118.697 120.300 -0.051 0.000 2.605 116 Y HA 0.809 5.365 4.550 0.010 0.000 0.343 116 Y C -0.521 175.361 175.900 -0.031 0.000 1.036 116 Y CA -1.391 56.695 58.100 -0.023 0.000 1.065 116 Y CB 0.483 38.900 38.460 -0.071 0.000 1.288 116 Y HN 0.658 nan 8.280 nan 0.000 0.481 117 C N 3.680 123.068 119.300 0.147 0.000 2.417 117 C HA 0.861 5.327 4.460 0.010 0.000 0.324 117 C C -0.819 174.243 174.990 0.119 0.000 1.240 117 C CA -0.795 58.238 59.018 0.024 0.000 1.632 117 C CB 0.006 27.719 27.740 -0.045 0.000 2.241 117 C HN 0.899 nan 8.230 nan 0.000 0.499 118 I N 5.702 126.334 120.570 0.104 0.000 2.644 118 I HA 0.694 4.870 4.170 0.010 0.000 0.291 118 I C -1.775 174.430 176.117 0.147 0.000 1.180 118 I CA -0.347 61.051 61.300 0.165 0.000 1.040 118 I CB 1.505 39.648 38.000 0.239 0.000 1.255 118 I HN 0.637 nan 8.210 nan 0.000 0.422 119 L N 5.791 127.131 121.223 0.194 0.000 2.370 119 L HA 0.652 4.998 4.340 0.010 0.000 0.266 119 L C 0.038 177.077 176.870 0.281 0.000 1.002 119 L CA -0.466 54.493 54.840 0.198 0.000 0.818 119 L CB 2.329 44.481 42.059 0.157 0.000 1.325 119 L HN 0.652 nan 8.230 nan 0.000 0.418 120 T N -0.696 113.987 114.554 0.214 0.000 2.899 120 T HA 0.704 5.060 4.350 0.010 0.000 0.295 120 T C -0.185 174.543 174.700 0.048 0.000 1.033 120 T CA -0.686 61.479 62.100 0.108 0.000 1.084 120 T CB 1.341 70.244 68.868 0.059 0.000 0.979 120 T HN 0.257 nan 8.240 nan 0.000 0.532 121 V N 2.066 121.954 119.914 -0.042 0.000 2.709 121 V HA 0.693 4.818 4.120 0.010 0.000 0.308 121 V C -0.125 175.934 176.094 -0.059 0.000 1.062 121 V CA -0.859 61.428 62.300 -0.022 0.000 0.901 121 V CB 2.092 33.911 31.823 -0.007 0.000 1.003 121 V HN 1.300 nan 8.190 nan 0.000 0.425 122 S N 1.972 117.649 115.700 -0.039 0.000 2.634 122 S HA 0.535 5.011 4.470 0.010 0.000 0.296 122 S C 0.443 175.017 174.600 -0.044 0.000 1.104 122 S CA -0.687 57.484 58.200 -0.047 0.000 0.920 122 S CB 2.430 65.607 63.200 -0.039 0.000 1.111 122 S HN 0.701 nan 8.310 nan 0.000 0.493 123 E N 0.542 120.711 120.200 -0.051 0.000 2.107 123 E HA -0.020 4.336 4.350 0.010 0.000 0.191 123 E C -0.002 176.572 176.600 -0.045 0.000 0.982 123 E CA 0.651 57.021 56.400 -0.050 0.000 0.809 123 E CB 0.077 29.743 29.700 -0.057 0.000 0.756 123 E HN 0.533 nan 8.360 nan 0.000 0.459 124 N N 0.310 118.982 118.700 -0.047 0.000 2.502 124 N HA 0.114 4.860 4.740 0.010 0.000 0.280 124 N C -0.108 175.387 175.510 -0.025 0.000 1.223 124 N CA -0.039 52.987 53.050 -0.039 0.000 0.966 124 N CB 1.467 39.921 38.487 -0.055 0.000 1.203 124 N HN 0.003 nan 8.380 nan 0.000 0.565 125 T N -2.634 111.912 114.554 -0.013 0.000 2.902 125 T HA 0.260 4.616 4.350 0.010 0.000 0.280 125 T C 1.280 175.983 174.700 0.005 0.000 0.992 125 T CA -0.633 61.466 62.100 -0.002 0.000 1.015 125 T CB 1.862 70.732 68.868 0.003 0.000 1.044 125 T HN 0.436 nan 8.240 nan 0.000 0.520 126 R N 0.410 120.916 120.500 0.011 0.000 2.091 126 R HA -0.114 4.232 4.340 0.010 0.000 0.238 126 R C 2.419 178.734 176.300 0.024 0.000 1.136 126 R CA 1.671 57.782 56.100 0.018 0.000 0.959 126 R CB -1.124 29.188 30.300 0.020 0.000 0.856 126 R HN 0.845 nan 8.270 nan 0.000 0.437 127 A N 0.908 123.741 122.820 0.021 0.000 1.902 127 A HA -0.217 4.109 4.320 0.010 0.000 0.217 127 A C 2.103 179.707 177.584 0.033 0.000 1.181 127 A CA 1.511 53.562 52.037 0.024 0.000 0.623 127 A CB -0.443 18.568 19.000 0.018 0.000 0.818 127 A HN 0.515 nan 8.150 nan 0.000 0.443 128 Q N -0.571 119.247 119.800 0.030 0.000 2.084 128 Q HA -0.091 4.255 4.340 0.010 0.000 0.202 128 Q C 2.003 178.049 176.000 0.076 0.000 0.978 128 Q CA 1.523 57.351 55.803 0.042 0.000 0.844 128 Q CB -0.333 28.416 28.738 0.019 0.000 0.898 128 Q HN 0.747 nan 8.270 nan 0.000 0.426 129 I N 0.703 121.307 120.570 0.056 0.000 2.179 129 I HA -0.332 3.844 4.170 0.010 0.000 0.242 129 I C 2.392 178.596 176.117 0.145 0.000 1.088 129 I CA 1.359 62.712 61.300 0.090 0.000 1.357 129 I CB -0.262 37.764 38.000 0.043 0.000 1.051 129 I HN 0.267 nan 8.210 nan 0.000 0.409 130 Q N 0.501 120.353 119.800 0.087 0.000 2.084 130 Q HA -0.280 4.066 4.340 0.010 0.000 0.202 130 Q C 2.265 178.302 176.000 0.062 0.000 0.978 130 Q CA 1.647 57.491 55.803 0.068 0.000 0.844 130 Q CB -0.209 28.553 28.738 0.040 0.000 0.898 130 Q HN 0.404 nan 8.270 nan 0.000 0.426 131 K N 0.286 120.726 120.400 0.067 0.000 2.097 131 K HA -0.194 4.132 4.320 0.010 0.000 0.206 131 K C 1.879 178.509 176.600 0.049 0.000 1.049 131 K CA 1.147 57.461 56.287 0.044 0.000 0.933 131 K CB -0.176 32.352 32.500 0.046 0.000 0.717 131 K HN 0.123 nan 8.250 nan 0.000 0.442 132 F N 1.450 121.386 119.950 -0.024 0.000 2.075 132 F HA -0.151 4.382 4.527 0.010 0.000 0.297 132 F C 1.723 177.503 175.800 -0.033 0.000 1.113 132 F CA 1.492 59.475 58.000 -0.028 0.000 1.218 132 F CB -0.204 38.784 39.000 -0.021 0.000 0.984 132 F HN -0.049 nan 8.300 nan 0.000 0.472 133 I N 0.456 120.996 120.570 -0.050 0.000 2.226 133 I HA -0.255 3.921 4.170 0.010 0.000 0.245 133 I C 2.203 178.201 176.117 -0.199 0.000 1.100 133 I CA 1.348 62.554 61.300 -0.156 0.000 1.374 133 I CB -0.552 37.469 38.000 0.035 0.000 1.057 133 I HN 0.146 nan 8.210 nan 0.000 0.413 134 E N 0.472 120.601 120.200 -0.119 0.000 2.268 134 E HA -0.143 4.213 4.350 0.010 0.000 0.195 134 E C 2.259 178.762 176.600 -0.161 0.000 0.995 134 E CA 1.393 57.729 56.400 -0.107 0.000 0.836 134 E CB -0.263 29.403 29.700 -0.055 0.000 0.763 134 E HN 0.547 nan 8.360 nan 0.000 0.491 135 S N 0.087 115.651 115.700 -0.226 0.000 2.522 135 S HA -0.040 4.436 4.470 0.010 0.000 0.227 135 S C 0.954 175.314 174.600 -0.401 0.000 0.986 135 S CA -0.059 57.979 58.200 -0.271 0.000 0.929 135 S CB -0.046 63.013 63.200 -0.235 0.000 0.769 135 S HN 0.126 nan 8.310 nan 0.000 0.529 136 Q N 0.526 120.089 119.800 -0.395 0.000 2.373 136 Q HA 0.167 4.512 4.340 0.010 0.000 0.255 136 Q C 0.527 176.369 176.000 -0.264 0.000 0.980 136 Q CA -0.240 55.346 55.803 -0.361 0.000 0.882 136 Q CB 0.345 28.895 28.738 -0.314 0.000 1.249 136 Q HN 0.463 nan 8.270 nan 0.000 0.438 137 H N 1.094 120.110 119.070 -0.090 0.000 2.535 137 H HA -0.041 4.521 4.556 0.010 0.000 0.273 137 H C -0.048 175.254 175.328 -0.044 0.000 0.983 137 H CA 0.753 56.766 56.048 -0.058 0.000 1.238 137 H CB 0.441 30.176 29.762 -0.045 0.000 1.412 137 H HN 0.618 nan 8.280 nan 0.000 0.562 138 D N 0.276 120.715 120.400 0.065 0.000 3.123 138 D HA 0.071 4.716 4.640 0.010 0.000 0.305 138 D C -0.259 176.047 176.300 0.009 0.000 1.373 138 D CA -0.388 53.632 54.000 0.034 0.000 0.889 138 D CB -0.443 40.373 40.800 0.028 0.000 1.070 138 D HN 0.034 nan 8.370 nan 0.000 0.494 139 K N 1.033 121.434 120.400 0.002 0.000 2.127 139 K HA 0.509 4.835 4.320 0.010 0.000 0.261 139 K C 0.391 176.992 176.600 0.001 0.000 1.129 139 K CA 0.068 56.350 56.287 -0.008 0.000 0.993 139 K CB 0.039 32.527 32.500 -0.019 0.000 1.410 139 K HN 0.508 nan 8.250 nan 0.000 0.380 140 E N 0.000 120.202 120.200 0.003 0.000 2.725 140 E HA 0.000 4.356 4.350 0.010 0.000 0.291 140 E CA 0.000 56.403 56.400 0.005 0.000 0.976 140 E CB 0.000 29.703 29.700 0.005 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440