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 2d5k_1_A DATA FIRST_RESID 3 DATA SEQUENCE SNQQDVVKEL NQQVANWTVA YTKLHNFHWY VKGPNFFSLH VKFEELYNEA DATA SEQUENCE SQYVDELAER ILAVGGNPVG TLTECLEQSI VKEAAKGYSA EQMVEELSQD DATA SEQUENCE FTNISKQLEN AIEIAGNAGD DVSEDMFIGM QTSVDKHNWM FKSYLSLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.208 58.200 0.014 0.000 1.107 3 S CB 0.000 63.210 63.200 0.017 0.000 0.593 4 N N 0.467 119.178 118.700 0.018 0.000 2.890 4 N HA 0.531 5.271 4.740 -0.000 0.000 0.317 4 N C 0.709 176.233 175.510 0.025 0.000 1.355 4 N CA -0.897 52.164 53.050 0.018 0.000 0.803 4 N CB 0.150 38.645 38.487 0.014 0.000 1.465 4 N HN 0.447 nan 8.380 nan 0.000 0.591 5 Q N -0.924 118.889 119.800 0.022 0.000 2.135 5 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 5 Q C 1.675 177.693 176.000 0.029 0.000 0.981 5 Q CA 1.834 57.652 55.803 0.025 0.000 0.856 5 Q CB -0.284 28.463 28.738 0.016 0.000 0.902 5 Q HN 0.712 nan 8.270 nan 0.000 0.425 6 Q N 0.258 120.072 119.800 0.024 0.000 2.167 6 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 6 Q C 1.096 177.114 176.000 0.031 0.000 0.970 6 Q CA 1.963 57.781 55.803 0.024 0.000 0.855 6 Q CB -0.312 28.436 28.738 0.018 0.000 0.911 6 Q HN 0.480 nan 8.270 nan 0.000 0.438 7 D N -0.957 119.461 120.400 0.030 0.000 2.144 7 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 7 D C 1.778 178.109 176.300 0.052 0.000 0.984 7 D CA 1.267 55.286 54.000 0.031 0.000 0.834 7 D CB 0.065 40.880 40.800 0.024 0.000 0.955 7 D HN 0.192 nan 8.370 nan 0.000 0.465 8 V N 0.732 120.688 119.914 0.070 0.000 2.453 8 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 8 V C 2.675 178.851 176.094 0.135 0.000 1.048 8 V CA 0.777 63.152 62.300 0.126 0.000 1.049 8 V CB -0.372 31.522 31.823 0.119 0.000 0.672 8 V HN 0.039 nan 8.190 nan 0.000 0.457 9 V N 0.249 120.213 119.914 0.082 0.000 2.407 9 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 9 V C 2.460 178.601 176.094 0.079 0.000 1.055 9 V CA 2.380 64.723 62.300 0.070 0.000 1.049 9 V CB -0.667 31.181 31.823 0.041 0.000 0.662 9 V HN 0.583 nan 8.190 nan 0.000 0.455 10 K N -0.214 120.225 120.400 0.064 0.000 2.057 10 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 10 K C 2.144 178.782 176.600 0.065 0.000 1.049 10 K CA 1.524 57.841 56.287 0.051 0.000 0.931 10 K CB -0.054 32.464 32.500 0.030 0.000 0.714 10 K HN 0.396 nan 8.250 nan 0.000 0.440 11 E N 0.860 121.112 120.200 0.086 0.000 2.106 11 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 11 E C 2.145 178.886 176.600 0.234 0.000 0.984 11 E CA 0.853 57.298 56.400 0.074 0.000 0.806 11 E CB -0.152 29.542 29.700 -0.010 0.000 0.750 11 E HN 0.368 nan 8.360 nan 0.000 0.458 12 L N 1.197 122.621 121.223 0.335 0.000 2.017 12 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 12 L C 2.191 179.170 176.870 0.181 0.000 1.073 12 L CA 0.940 55.960 54.840 0.300 0.000 0.745 12 L CB -0.424 41.716 42.059 0.135 0.000 0.894 12 L HN 0.070 nan 8.230 nan 0.000 0.432 13 N N -0.294 118.479 118.700 0.121 0.000 2.244 13 N HA -0.216 4.524 4.740 -0.000 0.000 0.183 13 N C 1.855 177.417 175.510 0.086 0.000 1.016 13 N CA 0.984 54.086 53.050 0.086 0.000 0.866 13 N CB -0.104 38.417 38.487 0.057 0.000 0.980 13 N HN 0.291 nan 8.380 nan 0.000 0.430 14 Q N 1.015 120.864 119.800 0.082 0.000 2.096 14 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 14 Q C 1.643 177.692 176.000 0.083 0.000 0.982 14 Q CA 1.576 57.411 55.803 0.053 0.000 0.850 14 Q CB -0.123 28.628 28.738 0.020 0.000 0.901 14 Q HN 0.216 nan 8.270 nan 0.000 0.422 15 Q N -0.744 119.154 119.800 0.162 0.000 2.123 15 Q HA -0.010 4.330 4.340 -0.000 0.000 0.199 15 Q C 2.262 178.462 176.000 0.333 0.000 0.966 15 Q CA 1.194 57.167 55.803 0.284 0.000 0.845 15 Q CB -0.370 28.588 28.738 0.367 0.000 0.907 15 Q HN 0.325 nan 8.270 nan 0.000 0.439 16 V N 1.432 121.475 119.914 0.215 0.000 2.332 16 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 16 V C 2.351 178.534 176.094 0.149 0.000 1.055 16 V CA 1.860 64.266 62.300 0.177 0.000 1.038 16 V CB -1.067 30.817 31.823 0.102 0.000 0.651 16 V HN 0.324 nan 8.190 nan 0.000 0.450 17 A N 0.316 123.194 122.820 0.097 0.000 1.855 17 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 17 A C 2.086 179.680 177.584 0.017 0.000 1.191 17 A CA 1.973 54.038 52.037 0.048 0.000 0.613 17 A CB -0.713 18.301 19.000 0.024 0.000 0.829 17 A HN 0.576 nan 8.150 nan 0.000 0.442 18 N N -0.641 118.045 118.700 -0.023 0.000 2.036 18 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 18 N C 1.438 176.787 175.510 -0.269 0.000 1.037 18 N CA 1.759 54.687 53.050 -0.202 0.000 0.855 18 N CB -0.656 37.615 38.487 -0.360 0.000 1.033 18 N HN 0.762 nan 8.380 nan 0.000 0.423 19 W N 0.947 122.265 121.300 0.029 0.000 2.519 19 W HA 0.049 4.708 4.660 -0.000 0.000 0.266 19 W C 2.278 178.854 176.519 0.095 0.000 1.253 19 W CA 0.566 57.956 57.345 0.075 0.000 1.274 19 W CB -0.570 28.956 29.460 0.110 0.000 1.114 19 W HN -0.010 nan 8.180 nan 0.000 0.596 20 T N 0.013 114.690 114.554 0.205 0.000 2.812 20 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 20 T C 1.890 176.659 174.700 0.115 0.000 1.042 20 T CA 1.403 63.583 62.100 0.133 0.000 1.140 20 T CB -0.477 68.430 68.868 0.065 0.000 0.870 20 T HN -0.121 nan 8.240 nan 0.000 0.445 21 V N 1.654 121.591 119.914 0.038 0.000 2.379 21 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 21 V C 2.864 178.930 176.094 -0.046 0.000 1.044 21 V CA 1.524 63.814 62.300 -0.017 0.000 1.036 21 V CB -1.091 30.695 31.823 -0.062 0.000 0.664 21 V HN 0.490 nan 8.190 nan 0.000 0.453 22 A N -0.853 121.929 122.820 -0.062 0.000 1.972 22 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 22 A C 2.139 179.744 177.584 0.034 0.000 1.169 22 A CA 1.936 53.917 52.037 -0.093 0.000 0.635 22 A CB -0.767 18.113 19.000 -0.200 0.000 0.810 22 A HN 0.635 nan 8.150 nan 0.000 0.446 23 Y N 1.100 121.432 120.300 0.054 0.000 2.128 23 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 23 Y C 2.624 178.528 175.900 0.008 0.000 1.154 23 Y CA 2.448 60.607 58.100 0.098 0.000 1.149 23 Y CB -0.623 37.894 38.460 0.095 0.000 0.976 23 Y HN 0.294 nan 8.280 nan 0.000 0.505 24 T N 0.043 114.572 114.554 -0.042 0.000 2.896 24 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 24 T C 1.829 176.342 174.700 -0.312 0.000 1.050 24 T CA 1.429 63.404 62.100 -0.209 0.000 1.140 24 T CB -0.191 68.627 68.868 -0.084 0.000 0.877 24 T HN 0.267 nan 8.240 nan 0.000 0.457 25 K N 0.819 121.017 120.400 -0.337 0.000 2.097 25 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 25 K C 2.053 178.147 176.600 -0.842 0.000 1.050 25 K CA 0.958 56.881 56.287 -0.607 0.000 0.938 25 K CB -0.233 31.880 32.500 -0.645 0.000 0.718 25 K HN 0.266 nan 8.250 nan 0.000 0.442 26 L N -0.133 120.755 121.223 -0.559 0.000 2.141 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 26 L C 2.087 178.702 176.870 -0.425 0.000 1.094 26 L CA 1.145 55.709 54.840 -0.460 0.000 0.763 26 L CB -0.357 41.621 42.059 -0.134 0.000 0.908 26 L HN 0.292 nan 8.230 nan 0.000 0.437 27 H N -0.871 117.787 119.070 -0.686 0.000 2.357 27 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 27 H C 2.237 176.813 175.328 -1.252 0.000 1.082 27 H CA 1.604 56.982 56.048 -1.116 0.000 1.342 27 H CB -0.023 28.857 29.762 -1.469 0.000 1.389 27 H HN 0.231 nan 8.280 nan 0.000 0.511 28 N N 0.375 118.679 118.700 -0.660 0.000 2.043 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 28 N C 1.497 177.113 175.510 0.176 0.000 1.037 28 N CA 1.384 54.370 53.050 -0.106 0.000 0.851 28 N CB -0.246 38.192 38.487 -0.081 0.000 1.027 28 N HN 0.172 nan 8.380 nan 0.000 0.422 29 F N 1.010 120.784 119.950 -0.293 0.000 2.171 29 F HA -0.073 4.453 4.527 -0.000 0.000 0.300 29 F C 2.560 178.327 175.800 -0.055 0.000 1.090 29 F CA 0.918 58.689 58.000 -0.381 0.000 1.293 29 F CB -1.596 36.750 39.000 -1.089 0.000 1.013 29 F HN 0.330 nan 8.300 nan 0.000 0.486 30 H N -0.947 118.133 119.070 0.017 0.000 2.352 30 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 30 H C 1.929 177.453 175.328 0.326 0.000 1.097 30 H CA 2.420 58.559 56.048 0.150 0.000 1.311 30 H CB -0.286 29.386 29.762 -0.150 0.000 1.377 30 H HN 0.077 nan 8.280 nan 0.000 0.504 31 W N -0.601 120.810 121.300 0.185 0.000 2.481 31 W HA -0.006 4.654 4.660 0.000 0.000 0.293 31 W C 1.445 177.924 176.519 -0.067 0.000 1.201 31 W CA 0.460 57.789 57.345 -0.027 0.000 1.328 31 W CB -1.142 28.216 29.460 -0.171 0.000 1.112 31 W HN 0.275 nan 8.180 nan 0.000 0.546 32 Y N -0.178 120.361 120.300 0.398 0.000 2.482 32 Y HA 0.153 4.703 4.550 -0.000 0.000 0.270 32 Y C 1.228 177.265 175.900 0.229 0.000 1.152 32 Y CA -0.270 57.998 58.100 0.280 0.000 1.292 32 Y CB -0.699 37.913 38.460 0.252 0.000 1.070 32 Y HN -0.438 nan 8.280 nan 0.000 0.528 33 V N 2.190 122.332 119.914 0.380 0.000 2.673 33 V HA 0.049 4.169 4.120 -0.000 0.000 0.303 33 V C -0.139 176.170 176.094 0.358 0.000 1.046 33 V CA 0.124 62.610 62.300 0.309 0.000 1.126 33 V CB 0.434 32.438 31.823 0.301 0.000 0.934 33 V HN 0.281 nan 8.190 nan 0.000 0.487 34 K N 3.968 124.515 120.400 0.244 0.000 2.466 34 K HA 0.837 5.157 4.320 -0.000 0.000 0.260 34 K C -0.194 176.483 176.600 0.128 0.000 1.011 34 K CA -0.272 56.122 56.287 0.179 0.000 0.871 34 K CB 2.153 34.712 32.500 0.097 0.000 1.404 34 K HN 1.239 nan 8.250 nan 0.000 0.450 35 G N 0.620 109.462 108.800 0.069 0.000 2.541 35 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 35 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 35 G C -2.248 172.691 174.900 0.066 0.000 1.286 35 G CA -0.786 44.350 45.100 0.060 0.000 0.894 35 G HN 0.415 nan 8.290 nan 0.000 0.575 36 P HA -0.055 nan 4.420 nan 0.000 0.223 36 P C 0.775 178.146 177.300 0.117 0.000 1.144 36 P CA 1.057 64.207 63.100 0.084 0.000 0.783 36 P CB 0.041 31.783 31.700 0.070 0.000 0.771 37 N N -1.108 117.660 118.700 0.112 0.000 2.235 37 N HA 0.036 4.776 4.740 -0.000 0.000 0.209 37 N C 1.125 176.646 175.510 0.018 0.000 1.122 37 N CA -0.297 52.815 53.050 0.103 0.000 0.845 37 N CB -0.576 38.007 38.487 0.160 0.000 1.004 37 N HN 0.122 nan 8.380 nan 0.000 0.499 38 F N 1.476 121.340 119.950 -0.143 0.000 2.063 38 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 38 F C 1.560 177.200 175.800 -0.266 0.000 1.109 38 F CA 1.691 59.524 58.000 -0.278 0.000 1.212 38 F CB -0.292 38.399 39.000 -0.516 0.000 0.973 38 F HN -0.132 nan 8.300 nan 0.000 0.480 39 F N 0.316 120.273 119.950 0.012 0.000 2.102 39 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 39 F C 2.785 178.487 175.800 -0.162 0.000 1.105 39 F CA 1.648 59.604 58.000 -0.072 0.000 1.239 39 F CB -1.483 37.573 39.000 0.093 0.000 0.991 39 F HN -0.083 nan 8.300 nan 0.000 0.474 40 S N 0.247 115.961 115.700 0.023 0.000 2.355 40 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 40 S C 2.170 176.598 174.600 -0.287 0.000 1.031 40 S CA 1.042 59.190 58.200 -0.087 0.000 0.993 40 S CB -0.507 62.661 63.200 -0.053 0.000 0.859 40 S HN 0.250 nan 8.310 nan 0.000 0.453 41 L N 0.599 121.563 121.223 -0.432 0.000 2.109 41 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 41 L C 2.537 178.902 176.870 -0.841 0.000 1.086 41 L CA 1.247 55.590 54.840 -0.828 0.000 0.760 41 L CB -0.752 40.806 42.059 -0.836 0.000 0.910 41 L HN 0.490 nan 8.230 nan 0.000 0.437 42 H N 0.140 118.799 119.070 -0.684 0.000 2.352 42 H HA -0.162 4.393 4.556 -0.000 0.000 0.299 42 H C 2.131 177.360 175.328 -0.165 0.000 1.097 42 H CA 2.161 57.906 56.048 -0.504 0.000 1.311 42 H CB 0.367 29.551 29.762 -0.963 0.000 1.377 42 H HN 0.125 nan 8.280 nan 0.000 0.504 43 V N 1.155 120.908 119.914 -0.268 0.000 2.379 43 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 43 V C 2.627 178.542 176.094 -0.298 0.000 1.044 43 V CA 1.918 64.074 62.300 -0.240 0.000 1.036 43 V CB -0.485 31.269 31.823 -0.115 0.000 0.664 43 V HN 0.254 nan 8.190 nan 0.000 0.453 44 K N 0.652 120.842 120.400 -0.351 0.000 2.063 44 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 44 K C 1.748 178.195 176.600 -0.255 0.000 1.048 44 K CA 1.931 58.021 56.287 -0.328 0.000 0.928 44 K CB -0.611 31.638 32.500 -0.418 0.000 0.713 44 K HN 0.333 nan 8.250 nan 0.000 0.442 45 F N 1.259 121.057 119.950 -0.253 0.000 2.234 45 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 45 F C 2.319 177.738 175.800 -0.634 0.000 1.087 45 F CA 1.285 59.114 58.000 -0.284 0.000 1.340 45 F CB -0.828 38.085 39.000 -0.145 0.000 1.031 45 F HN 0.327 nan 8.300 nan 0.000 0.500 46 E N 0.521 120.289 120.200 -0.720 0.000 2.072 46 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 46 E C 1.917 177.868 176.600 -1.082 0.000 0.982 46 E CA 1.224 56.663 56.400 -1.601 0.000 0.803 46 E CB -0.033 29.011 29.700 -1.094 0.000 0.755 46 E HN 0.462 nan 8.360 nan 0.000 0.453 47 E N 0.473 120.358 120.200 -0.526 0.000 2.110 47 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 47 E C 2.262 178.735 176.600 -0.212 0.000 0.988 47 E CA 1.028 57.254 56.400 -0.291 0.000 0.804 47 E CB -0.060 29.540 29.700 -0.166 0.000 0.745 47 E HN 0.345 nan 8.360 nan 0.000 0.458 48 L N 0.535 121.644 121.223 -0.190 0.000 2.056 48 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 48 L C 2.657 179.586 176.870 0.098 0.000 1.078 48 L CA 1.102 55.936 54.840 -0.011 0.000 0.749 48 L CB -0.576 41.543 42.059 0.100 0.000 0.901 48 L HN 0.303 nan 8.230 nan 0.000 0.433 49 Y N -1.334 118.949 120.300 -0.029 0.000 2.439 49 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 49 Y C 2.148 178.146 175.900 0.163 0.000 1.130 49 Y CA 0.170 58.276 58.100 0.009 0.000 1.254 49 Y CB -1.242 36.972 38.460 -0.410 0.000 1.000 49 Y HN 0.094 nan 8.280 nan 0.000 0.554 50 N N 1.144 119.958 118.700 0.190 0.000 2.142 50 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 50 N C 1.809 177.359 175.510 0.068 0.000 1.023 50 N CA 1.520 54.682 53.050 0.187 0.000 0.852 50 N CB -0.368 38.127 38.487 0.014 0.000 0.998 50 N HN 0.681 nan 8.380 nan 0.000 0.424 51 E N 0.723 120.916 120.200 -0.013 0.000 2.110 51 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 51 E C 1.753 178.181 176.600 -0.286 0.000 0.988 51 E CA 0.900 57.182 56.400 -0.196 0.000 0.804 51 E CB 0.036 29.668 29.700 -0.113 0.000 0.745 51 E HN 0.299 nan 8.360 nan 0.000 0.458 52 A N 0.971 123.847 122.820 0.093 0.000 1.902 52 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 52 A C 2.339 180.028 177.584 0.175 0.000 1.181 52 A CA 2.136 54.351 52.037 0.297 0.000 0.623 52 A CB -0.793 18.619 19.000 0.687 0.000 0.818 52 A HN 0.456 nan 8.150 nan 0.000 0.443 53 S N -0.894 114.900 115.700 0.158 0.000 2.399 53 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 53 S C 1.891 176.446 174.600 -0.076 0.000 1.022 53 S CA 1.324 59.501 58.200 -0.037 0.000 0.983 53 S CB -0.418 62.747 63.200 -0.059 0.000 0.803 53 S HN 0.549 nan 8.310 nan 0.000 0.480 54 Q N 0.339 120.056 119.800 -0.138 0.000 2.084 54 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 54 Q C 1.952 177.846 176.000 -0.178 0.000 0.978 54 Q CA 1.455 57.139 55.803 -0.198 0.000 0.844 54 Q CB -0.627 27.927 28.738 -0.306 0.000 0.898 54 Q HN 0.713 nan 8.270 nan 0.000 0.426 55 Y N 0.225 120.415 120.300 -0.183 0.000 2.181 55 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 55 Y C 2.555 178.362 175.900 -0.155 0.000 1.146 55 Y CA 0.387 58.329 58.100 -0.263 0.000 1.164 55 Y CB -0.946 37.159 38.460 -0.593 0.000 0.982 55 Y HN -0.149 nan 8.280 nan 0.000 0.515 56 V N 0.270 120.231 119.914 0.079 0.000 2.287 56 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 56 V C 2.101 178.203 176.094 0.014 0.000 1.053 56 V CA 2.387 64.726 62.300 0.066 0.000 1.027 56 V CB -0.630 31.218 31.823 0.041 0.000 0.646 56 V HN 0.320 nan 8.190 nan 0.000 0.447 57 D N -0.577 119.811 120.400 -0.020 0.000 2.117 57 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 57 D C 2.241 178.525 176.300 -0.026 0.000 0.982 57 D CA 1.481 55.462 54.000 -0.031 0.000 0.828 57 D CB -0.100 40.672 40.800 -0.046 0.000 0.967 57 D HN 0.561 nan 8.370 nan 0.000 0.464 58 E N -0.184 120.001 120.200 -0.025 0.000 2.031 58 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 58 E C 2.253 178.829 176.600 -0.041 0.000 0.994 58 E CA 0.867 57.248 56.400 -0.031 0.000 0.800 58 E CB -0.147 29.542 29.700 -0.018 0.000 0.752 58 E HN 0.335 nan 8.360 nan 0.000 0.447 59 L N 0.295 121.501 121.223 -0.029 0.000 2.093 59 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 59 L C 2.725 179.580 176.870 -0.025 0.000 1.085 59 L CA 0.850 55.660 54.840 -0.049 0.000 0.755 59 L CB -0.521 41.531 42.059 -0.013 0.000 0.904 59 L HN 0.217 nan 8.230 nan 0.000 0.435 60 A N 0.149 122.966 122.820 -0.005 0.000 1.902 60 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 60 A C 2.116 179.691 177.584 -0.015 0.000 1.181 60 A CA 1.402 53.438 52.037 -0.002 0.000 0.623 60 A CB -0.338 18.662 19.000 0.000 0.000 0.818 60 A HN 0.447 nan 8.150 nan 0.000 0.443 61 E N -1.045 119.141 120.200 -0.024 0.000 2.358 61 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 61 E C 2.094 178.673 176.600 -0.034 0.000 1.010 61 E CA 0.684 57.068 56.400 -0.027 0.000 0.856 61 E CB -0.033 29.650 29.700 -0.029 0.000 0.795 61 E HN 0.459 nan 8.360 nan 0.000 0.504 62 R N 1.551 122.022 120.500 -0.047 0.000 2.093 62 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 62 R C 1.922 178.195 176.300 -0.044 0.000 1.101 62 R CA 0.990 57.053 56.100 -0.062 0.000 0.979 62 R CB -0.478 29.757 30.300 -0.107 0.000 0.877 62 R HN 0.115 nan 8.270 nan 0.000 0.441 63 I N 0.437 120.988 120.570 -0.031 0.000 2.208 63 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 63 I C 1.971 178.082 176.117 -0.010 0.000 1.097 63 I CA 1.326 62.619 61.300 -0.012 0.000 1.363 63 I CB -0.270 37.731 38.000 0.003 0.000 1.051 63 I HN 0.159 nan 8.210 nan 0.000 0.413 64 L N 0.489 121.704 121.223 -0.013 0.000 2.083 64 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 64 L C 2.737 179.600 176.870 -0.013 0.000 1.083 64 L CA 1.254 56.088 54.840 -0.011 0.000 0.752 64 L CB -0.685 41.367 42.059 -0.012 0.000 0.899 64 L HN 0.230 nan 8.230 nan 0.000 0.433 65 A N -0.225 122.583 122.820 -0.019 0.000 2.121 65 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 65 A C 1.862 179.436 177.584 -0.017 0.000 1.154 65 A CA 1.488 53.513 52.037 -0.020 0.000 0.679 65 A CB -0.525 18.458 19.000 -0.028 0.000 0.795 65 A HN 0.361 nan 8.150 nan 0.000 0.458 66 V N -4.805 115.100 119.914 -0.015 0.000 3.319 66 V HA 0.589 4.709 4.120 -0.000 0.000 0.317 66 V C 1.072 177.164 176.094 -0.004 0.000 1.411 66 V CA 0.466 62.760 62.300 -0.009 0.000 1.112 66 V CB -0.723 31.095 31.823 -0.008 0.000 1.031 66 V HN 1.332 nan 8.190 nan 0.000 0.448 67 G N -0.517 108.280 108.800 -0.004 0.000 2.143 67 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.249 67 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.249 67 G C 0.538 175.439 174.900 0.001 0.000 0.981 67 G CA 0.162 45.261 45.100 -0.002 0.000 0.665 67 G HN 1.386 nan 8.290 nan 0.000 0.528 68 G N -0.775 108.026 108.800 0.002 0.000 2.557 68 G HA2 0.564 4.524 3.960 -0.000 0.000 0.302 68 G HA3 0.564 4.524 3.960 -0.000 0.000 0.302 68 G C -0.330 174.573 174.900 0.005 0.000 1.311 68 G CA -0.622 44.481 45.100 0.006 0.000 1.030 68 G HN 0.381 nan 8.290 nan 0.000 0.509 69 N N 1.044 119.749 118.700 0.008 0.000 2.511 69 N HA 0.366 5.106 4.740 -0.000 0.000 0.249 69 N C -2.813 172.703 175.510 0.011 0.000 0.971 69 N CA -0.996 52.058 53.050 0.007 0.000 0.938 69 N CB 2.279 40.771 38.487 0.007 0.000 1.131 69 N HN 0.188 nan 8.380 nan 0.000 0.505 70 P HA 0.002 nan 4.420 nan 0.000 0.275 70 P C -0.280 177.028 177.300 0.014 0.000 1.227 70 P CA -0.538 62.571 63.100 0.014 0.000 0.781 70 P CB 0.663 32.368 31.700 0.009 0.000 0.906 71 V N 0.731 120.657 119.914 0.020 0.000 2.458 71 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 71 V C 1.187 177.288 176.094 0.012 0.000 1.009 71 V CA 0.458 62.768 62.300 0.017 0.000 1.091 71 V CB -0.389 31.448 31.823 0.022 0.000 0.960 71 V HN 0.748 nan 8.190 nan 0.000 0.476 72 G N 3.531 112.335 108.800 0.006 0.000 3.805 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 72 G C 0.369 175.269 174.900 -0.000 0.000 1.077 72 G CA 0.411 45.512 45.100 0.001 0.000 0.852 72 G HN 1.142 nan 8.290 nan 0.000 0.531 73 T N -2.798 111.758 114.554 0.002 0.000 2.909 73 T HA 0.454 4.804 4.350 -0.000 0.000 0.299 73 T C 1.116 175.818 174.700 0.004 0.000 1.073 73 T CA -0.725 61.376 62.100 0.002 0.000 0.999 73 T CB 1.714 70.584 68.868 0.003 0.000 1.098 73 T HN -0.137 nan 8.240 nan 0.000 0.477 74 L N 0.970 122.195 121.223 0.004 0.000 2.083 74 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 74 L C 2.934 179.807 176.870 0.005 0.000 1.083 74 L CA 1.414 56.258 54.840 0.006 0.000 0.752 74 L CB -0.923 41.141 42.059 0.007 0.000 0.899 74 L HN 0.822 nan 8.230 nan 0.000 0.433 75 T N -0.602 113.955 114.554 0.005 0.000 2.720 75 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 75 T C 1.742 176.445 174.700 0.004 0.000 1.037 75 T CA 1.493 63.596 62.100 0.004 0.000 1.144 75 T CB -0.146 68.724 68.868 0.004 0.000 0.864 75 T HN 0.412 nan 8.240 nan 0.000 0.444 76 E N -0.054 120.148 120.200 0.005 0.000 2.106 76 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 76 E C 2.501 179.104 176.600 0.007 0.000 0.984 76 E CA 0.974 57.377 56.400 0.006 0.000 0.806 76 E CB -0.214 29.491 29.700 0.008 0.000 0.750 76 E HN 0.459 nan 8.360 nan 0.000 0.458 77 C N 0.675 119.980 119.300 0.008 0.000 2.429 77 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 77 C C 2.558 177.547 174.990 -0.001 0.000 1.262 77 C CA 0.431 59.454 59.018 0.008 0.000 1.733 77 C CB -0.840 26.908 27.740 0.013 0.000 2.010 77 C HN 0.400 nan 8.230 nan 0.000 0.483 78 L N 0.566 121.788 121.223 -0.002 0.000 2.131 78 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 78 L C 2.534 179.400 176.870 -0.008 0.000 1.092 78 L CA 1.497 56.333 54.840 -0.007 0.000 0.759 78 L CB -0.652 41.404 42.059 -0.004 0.000 0.903 78 L HN 0.477 nan 8.230 nan 0.000 0.435 79 E N -0.450 119.748 120.200 -0.004 0.000 2.208 79 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 79 E C 1.923 178.519 176.600 -0.005 0.000 0.988 79 E CA 0.767 57.165 56.400 -0.003 0.000 0.828 79 E CB 0.072 29.772 29.700 -0.000 0.000 0.763 79 E HN 0.610 nan 8.360 nan 0.000 0.478 80 Q N 0.185 119.983 119.800 -0.005 0.000 2.392 80 Q HA 0.114 4.454 4.340 -0.000 0.000 0.219 80 Q C 0.777 176.767 176.000 -0.015 0.000 0.895 80 Q CA -0.149 55.651 55.803 -0.005 0.000 0.929 80 Q CB 0.799 29.540 28.738 0.004 0.000 1.077 80 Q HN -0.068 nan 8.270 nan 0.000 0.532 81 S N 1.226 116.912 115.700 -0.023 0.000 2.549 81 S HA 0.084 4.554 4.470 -0.000 0.000 0.283 81 S C 0.965 175.533 174.600 -0.052 0.000 1.320 81 S CA -0.340 57.832 58.200 -0.046 0.000 1.058 81 S CB 0.402 63.570 63.200 -0.054 0.000 0.882 81 S HN 0.412 nan 8.310 nan 0.000 0.498 82 I N 2.721 123.248 120.570 -0.072 0.000 3.883 82 I HA 0.402 4.572 4.170 -0.000 0.000 0.326 82 I C -0.404 175.668 176.117 -0.075 0.000 1.283 82 I CA -0.345 60.918 61.300 -0.062 0.000 1.161 82 I CB 0.299 38.263 38.000 -0.060 0.000 1.012 82 I HN 0.219 nan 8.210 nan 0.000 0.421 83 V N 2.833 122.683 119.914 -0.106 0.000 2.407 83 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 83 V C 0.293 176.336 176.094 -0.085 0.000 1.037 83 V CA -0.532 61.696 62.300 -0.120 0.000 0.900 83 V CB 1.189 32.891 31.823 -0.203 0.000 0.983 83 V HN 0.252 nan 8.190 nan 0.000 0.459 84 K N 3.429 123.793 120.400 -0.059 0.000 2.118 84 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 84 K C 0.064 176.629 176.600 -0.059 0.000 1.000 84 K CA -0.584 55.681 56.287 -0.037 0.000 0.929 84 K CB 1.157 33.657 32.500 0.000 0.000 1.021 84 K HN 0.641 nan 8.250 nan 0.000 0.463 85 E N 0.683 120.857 120.200 -0.043 0.000 2.374 85 E HA 0.126 4.476 4.350 -0.000 0.000 0.260 85 E C -0.333 176.247 176.600 -0.033 0.000 1.101 85 E CA -0.447 55.916 56.400 -0.063 0.000 0.907 85 E CB 0.912 30.594 29.700 -0.030 0.000 1.014 85 E HN 0.599 nan 8.360 nan 0.000 0.427 86 A N 1.446 124.214 122.820 -0.087 0.000 2.511 86 A HA 0.353 4.673 4.320 -0.000 0.000 0.242 86 A C 0.255 177.952 177.584 0.188 0.000 1.069 86 A CA 0.371 52.417 52.037 0.015 0.000 0.763 86 A CB 0.269 19.190 19.000 -0.132 0.000 1.001 86 A HN 0.656 nan 8.150 nan 0.000 0.498 87 A N 2.574 125.655 122.820 0.434 0.000 2.388 87 A HA 0.635 4.955 4.320 -0.000 0.000 0.280 87 A C 0.068 177.789 177.584 0.228 0.000 1.377 87 A CA -0.466 51.714 52.037 0.238 0.000 0.863 87 A CB 0.226 19.275 19.000 0.082 0.000 1.416 87 A HN 0.685 nan 8.150 nan 0.000 0.517 88 K N 0.348 120.772 120.400 0.041 0.000 2.281 88 K HA 0.518 4.838 4.320 -0.000 0.000 0.272 88 K C -0.126 176.428 176.600 -0.077 0.000 1.048 88 K CA 0.411 56.686 56.287 -0.020 0.000 0.898 88 K CB 0.287 32.763 32.500 -0.039 0.000 1.128 88 K HN 1.777 nan 8.250 nan 0.000 0.460 89 G N 2.927 111.707 108.800 -0.034 0.000 3.251 89 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.680 89 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.680 89 G C -1.524 173.290 174.900 -0.143 0.000 1.129 89 G CA -0.863 44.200 45.100 -0.063 0.000 0.994 89 G HN 0.383 nan 8.290 nan 0.000 0.450 90 Y N 0.816 121.066 120.300 -0.083 0.000 2.553 90 Y HA 0.765 5.315 4.550 -0.000 0.000 0.347 90 Y C 0.748 176.597 175.900 -0.086 0.000 1.019 90 Y CA -0.288 57.742 58.100 -0.115 0.000 1.032 90 Y CB 2.315 40.632 38.460 -0.239 0.000 1.284 90 Y HN 0.943 nan 8.280 nan 0.000 0.466 91 S N 0.281 116.029 115.700 0.080 0.000 2.713 91 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 91 S C 1.018 175.641 174.600 0.037 0.000 1.161 91 S CA -0.197 58.035 58.200 0.053 0.000 0.999 91 S CB 1.554 64.773 63.200 0.032 0.000 1.039 91 S HN 0.886 nan 8.310 nan 0.000 0.548 92 A N 0.764 123.619 122.820 0.058 0.000 1.908 92 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 92 A C 1.958 179.581 177.584 0.066 0.000 1.181 92 A CA 1.834 53.907 52.037 0.059 0.000 0.627 92 A CB -1.271 17.796 19.000 0.112 0.000 0.818 92 A HN 0.858 nan 8.150 nan 0.000 0.445 93 E N 0.172 120.440 120.200 0.113 0.000 2.085 93 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 93 E C 2.169 178.799 176.600 0.050 0.000 0.994 93 E CA 1.697 58.175 56.400 0.131 0.000 0.801 93 E CB -0.391 29.356 29.700 0.078 0.000 0.743 93 E HN 0.782 nan 8.360 nan 0.000 0.453 94 Q N -0.593 119.220 119.800 0.023 0.000 2.167 94 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 94 Q C 2.147 178.129 176.000 -0.029 0.000 0.970 94 Q CA 1.095 56.919 55.803 0.036 0.000 0.855 94 Q CB -0.106 28.671 28.738 0.065 0.000 0.911 94 Q HN 0.336 nan 8.270 nan 0.000 0.438 95 M N -0.305 119.133 119.600 -0.270 0.000 2.099 95 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 95 M C 2.190 178.206 176.300 -0.473 0.000 1.067 95 M CA 1.161 55.947 55.300 -0.857 0.000 1.124 95 M CB -0.156 31.711 32.600 -1.221 0.000 1.353 95 M HN 0.053 nan 8.290 nan 0.000 0.410 96 V N 0.352 120.100 119.914 -0.276 0.000 2.427 96 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 96 V C 2.041 177.987 176.094 -0.245 0.000 1.051 96 V CA 1.758 63.863 62.300 -0.326 0.000 1.048 96 V CB -0.782 30.925 31.823 -0.193 0.000 0.666 96 V HN 0.473 nan 8.190 nan 0.000 0.456 97 E N -0.099 120.049 120.200 -0.087 0.000 2.077 97 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 97 E C 2.284 178.874 176.600 -0.015 0.000 0.989 97 E CA 1.514 57.904 56.400 -0.016 0.000 0.800 97 E CB -0.070 29.643 29.700 0.023 0.000 0.746 97 E HN 0.697 nan 8.360 nan 0.000 0.452 98 E N 0.697 120.891 120.200 -0.010 0.000 2.072 98 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 98 E C 2.133 178.744 176.600 0.017 0.000 0.985 98 E CA 0.533 56.969 56.400 0.059 0.000 0.801 98 E CB 0.060 29.867 29.700 0.178 0.000 0.750 98 E HN 0.186 nan 8.360 nan 0.000 0.452 99 L N 0.327 121.478 121.223 -0.120 0.000 2.083 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 99 L C 2.733 179.521 176.870 -0.135 0.000 1.083 99 L CA 1.130 55.823 54.840 -0.244 0.000 0.752 99 L CB -0.475 41.126 42.059 -0.763 0.000 0.899 99 L HN 0.192 nan 8.230 nan 0.000 0.433 100 S N -0.840 114.789 115.700 -0.119 0.000 2.368 100 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 100 S C 2.035 176.762 174.600 0.213 0.000 1.030 100 S CA 1.141 59.448 58.200 0.178 0.000 0.999 100 S CB -0.028 63.270 63.200 0.163 0.000 0.844 100 S HN 0.377 nan 8.310 nan 0.000 0.459 101 Q N 0.981 120.861 119.800 0.133 0.000 2.061 101 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 101 Q C 1.887 177.979 176.000 0.153 0.000 0.984 101 Q CA 1.562 57.440 55.803 0.126 0.000 0.846 101 Q CB -0.778 28.011 28.738 0.085 0.000 0.902 101 Q HN 0.598 nan 8.270 nan 0.000 0.421 102 D N -0.180 120.324 120.400 0.175 0.000 2.097 102 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 102 D C 1.829 178.281 176.300 0.255 0.000 0.989 102 D CA 0.874 54.973 54.000 0.165 0.000 0.827 102 D CB -0.241 40.650 40.800 0.151 0.000 0.966 102 D HN 0.161 nan 8.370 nan 0.000 0.456 103 F N 1.222 121.238 119.950 0.111 0.000 2.234 103 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 103 F C 2.662 178.548 175.800 0.144 0.000 1.087 103 F CA 0.793 58.903 58.000 0.183 0.000 1.340 103 F CB -1.007 38.197 39.000 0.341 0.000 1.031 103 F HN -0.095 nan 8.300 nan 0.000 0.500 104 T N -0.035 114.706 114.554 0.310 0.000 2.737 104 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 104 T C 1.829 176.599 174.700 0.116 0.000 1.038 104 T CA 1.484 63.699 62.100 0.192 0.000 1.144 104 T CB -0.282 68.681 68.868 0.160 0.000 0.866 104 T HN 0.141 nan 8.240 nan 0.000 0.434 105 N N 1.194 119.948 118.700 0.092 0.000 2.120 105 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 105 N C 1.702 177.214 175.510 0.003 0.000 1.024 105 N CA 0.883 53.954 53.050 0.035 0.000 0.852 105 N CB -0.454 38.042 38.487 0.015 0.000 1.003 105 N HN 0.254 nan 8.380 nan 0.000 0.424 106 I N 0.529 121.091 120.570 -0.013 0.000 2.252 106 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 106 I C 2.429 178.544 176.117 -0.003 0.000 1.102 106 I CA 0.859 62.131 61.300 -0.046 0.000 1.385 106 I CB -0.947 36.976 38.000 -0.129 0.000 1.064 106 I HN 0.052 nan 8.210 nan 0.000 0.414 107 S N 0.151 115.874 115.700 0.038 0.000 2.382 107 S HA -0.268 4.202 4.470 -0.000 0.000 0.228 107 S C 2.218 176.826 174.600 0.015 0.000 1.027 107 S CA 1.692 59.919 58.200 0.045 0.000 0.991 107 S CB -0.226 63.029 63.200 0.091 0.000 0.823 107 S HN 0.435 nan 8.310 nan 0.000 0.469 108 K N 0.382 120.791 120.400 0.015 0.000 2.057 108 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 108 K C 2.433 179.012 176.600 -0.036 0.000 1.050 108 K CA 1.484 57.770 56.287 -0.002 0.000 0.935 108 K CB -0.302 32.202 32.500 0.007 0.000 0.715 108 K HN 0.474 nan 8.250 nan 0.000 0.439 109 Q N 0.488 120.259 119.800 -0.049 0.000 2.124 109 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 109 Q C 2.086 177.997 176.000 -0.149 0.000 0.977 109 Q CA 1.240 56.991 55.803 -0.087 0.000 0.850 109 Q CB 0.029 28.718 28.738 -0.081 0.000 0.901 109 Q HN 0.365 nan 8.270 nan 0.000 0.429 110 L N 0.266 121.410 121.223 -0.131 0.000 2.093 110 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 110 L C 2.384 179.157 176.870 -0.162 0.000 1.085 110 L CA 1.113 55.836 54.840 -0.194 0.000 0.755 110 L CB -0.318 41.695 42.059 -0.077 0.000 0.904 110 L HN 0.265 nan 8.230 nan 0.000 0.435 111 E N 0.834 120.983 120.200 -0.085 0.000 2.085 111 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 111 E C 1.852 178.406 176.600 -0.077 0.000 0.994 111 E CA 1.752 58.118 56.400 -0.055 0.000 0.801 111 E CB -0.102 29.582 29.700 -0.027 0.000 0.743 111 E HN 0.346 nan 8.360 nan 0.000 0.453 112 N N -0.411 118.228 118.700 -0.101 0.000 2.171 112 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 112 N C 1.559 176.978 175.510 -0.151 0.000 1.021 112 N CA 1.620 54.610 53.050 -0.100 0.000 0.854 112 N CB -0.409 38.024 38.487 -0.089 0.000 0.994 112 N HN 0.224 nan 8.380 nan 0.000 0.426 113 A N 0.542 123.190 122.820 -0.287 0.000 1.933 113 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 113 A C 2.282 179.687 177.584 -0.299 0.000 1.175 113 A CA 1.159 52.898 52.037 -0.497 0.000 0.628 113 A CB -0.807 17.475 19.000 -1.197 0.000 0.814 113 A HN 0.406 nan 8.150 nan 0.000 0.444 114 I N -0.766 119.697 120.570 -0.178 0.000 2.226 114 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 114 I C 2.555 178.693 176.117 0.036 0.000 1.100 114 I CA 1.763 63.086 61.300 0.038 0.000 1.374 114 I CB -0.229 37.794 38.000 0.038 0.000 1.057 114 I HN 0.378 nan 8.210 nan 0.000 0.413 115 E N 1.523 121.718 120.200 -0.010 0.000 2.077 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 115 E C 2.051 178.657 176.600 0.010 0.000 0.989 115 E CA 1.518 57.918 56.400 0.001 0.000 0.800 115 E CB -0.244 29.448 29.700 -0.013 0.000 0.746 115 E HN 0.444 nan 8.360 nan 0.000 0.452 116 I N 0.273 120.842 120.570 -0.003 0.000 2.179 116 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 116 I C 2.370 178.519 176.117 0.053 0.000 1.088 116 I CA 1.097 62.405 61.300 0.013 0.000 1.357 116 I CB -0.439 37.557 38.000 -0.007 0.000 1.051 116 I HN 0.194 nan 8.210 nan 0.000 0.409 117 A N 0.930 123.810 122.820 0.101 0.000 1.877 117 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 117 A C 2.440 180.074 177.584 0.082 0.000 1.186 117 A CA 1.959 54.079 52.037 0.139 0.000 0.620 117 A CB -1.473 17.683 19.000 0.261 0.000 0.822 117 A HN 0.463 nan 8.150 nan 0.000 0.443 118 G N -0.034 108.808 108.800 0.070 0.000 2.418 118 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 118 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 118 G C 1.359 176.278 174.900 0.031 0.000 1.158 118 G CA 1.049 46.176 45.100 0.045 0.000 0.771 118 G HN 0.535 nan 8.290 nan 0.000 0.545 119 N N 1.140 119.857 118.700 0.028 0.000 2.381 119 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 119 N C 2.138 177.660 175.510 0.021 0.000 1.025 119 N CA 1.018 54.080 53.050 0.020 0.000 0.888 119 N CB -0.205 38.291 38.487 0.015 0.000 0.965 119 N HN 0.339 nan 8.380 nan 0.000 0.438 120 A N -0.215 122.622 122.820 0.028 0.000 2.218 120 A HA 0.408 4.728 4.320 -0.000 0.000 0.209 120 A C 1.506 179.103 177.584 0.022 0.000 1.168 120 A CA 0.763 52.815 52.037 0.026 0.000 0.804 120 A CB -0.218 18.803 19.000 0.035 0.000 0.834 120 A HN 0.279 nan 8.150 nan 0.000 0.482 121 G N -0.356 108.458 108.800 0.023 0.000 2.143 121 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 121 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 121 G C -0.021 174.889 174.900 0.016 0.000 0.981 121 G CA 0.352 45.462 45.100 0.017 0.000 0.665 121 G HN 0.528 nan 8.290 nan 0.000 0.528 122 D N 0.871 121.285 120.400 0.024 0.000 2.524 122 D HA 0.339 4.979 4.640 -0.000 0.000 0.222 122 D C 1.149 177.457 176.300 0.014 0.000 1.142 122 D CA -0.470 53.540 54.000 0.016 0.000 0.973 122 D CB 0.021 40.836 40.800 0.025 0.000 1.025 122 D HN 0.260 nan 8.370 nan 0.000 0.519 123 D N 1.691 122.094 120.400 0.005 0.000 2.269 123 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 123 D C 2.004 178.293 176.300 -0.018 0.000 0.963 123 D CA 0.480 54.482 54.000 0.003 0.000 0.864 123 D CB 0.746 41.547 40.800 0.002 0.000 0.936 123 D HN 0.278 nan 8.370 nan 0.000 0.505 124 V N 0.973 120.866 119.914 -0.035 0.000 2.323 124 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 124 V C 2.520 178.543 176.094 -0.117 0.000 1.041 124 V CA 1.481 63.743 62.300 -0.063 0.000 1.025 124 V CB -0.435 31.352 31.823 -0.060 0.000 0.656 124 V HN 0.130 nan 8.190 nan 0.000 0.451 125 S N -0.719 114.895 115.700 -0.143 0.000 2.382 125 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 125 S C 1.970 176.371 174.600 -0.332 0.000 1.027 125 S CA 1.647 59.654 58.200 -0.321 0.000 0.991 125 S CB -0.280 62.778 63.200 -0.237 0.000 0.823 125 S HN 0.705 nan 8.310 nan 0.000 0.469 126 E N 1.053 121.231 120.200 -0.035 0.000 2.058 126 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 126 E C 1.729 178.362 176.600 0.056 0.000 0.997 126 E CA 1.543 58.016 56.400 0.122 0.000 0.801 126 E CB -0.181 29.575 29.700 0.093 0.000 0.746 126 E HN 0.418 nan 8.360 nan 0.000 0.450 127 D N -0.388 120.002 120.400 -0.017 0.000 2.144 127 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 127 D C 2.067 178.338 176.300 -0.047 0.000 0.984 127 D CA 1.363 55.350 54.000 -0.020 0.000 0.834 127 D CB 0.012 40.794 40.800 -0.031 0.000 0.955 127 D HN 0.222 nan 8.370 nan 0.000 0.465 128 M N -0.933 118.581 119.600 -0.143 0.000 2.175 128 M HA -0.083 4.396 4.480 -0.000 0.000 0.264 128 M C 1.628 177.848 176.300 -0.134 0.000 1.063 128 M CA 0.862 56.053 55.300 -0.183 0.000 1.119 128 M CB -0.225 32.185 32.600 -0.316 0.000 1.377 128 M HN 0.057 nan 8.290 nan 0.000 0.415 129 F N 0.487 120.410 119.950 -0.046 0.000 2.186 129 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 129 F C 2.262 178.027 175.800 -0.059 0.000 1.090 129 F CA 0.854 58.817 58.000 -0.062 0.000 1.307 129 F CB -0.769 38.210 39.000 -0.036 0.000 1.019 129 F HN 0.052 nan 8.300 nan 0.000 0.489 130 I N -0.100 120.558 120.570 0.147 0.000 2.252 130 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 130 I C 2.744 178.886 176.117 0.043 0.000 1.102 130 I CA 1.583 62.929 61.300 0.077 0.000 1.385 130 I CB -2.015 36.017 38.000 0.054 0.000 1.064 130 I HN 0.163 nan 8.210 nan 0.000 0.414 131 G N 0.577 109.394 108.800 0.028 0.000 2.418 131 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 131 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 131 G C 1.790 176.710 174.900 0.033 0.000 1.158 131 G CA 0.879 45.998 45.100 0.032 0.000 0.771 131 G HN 0.330 nan 8.290 nan 0.000 0.545 132 M N -0.132 119.438 119.600 -0.050 0.000 2.099 132 M HA -0.063 4.416 4.480 -0.000 0.000 0.262 132 M C 2.651 178.877 176.300 -0.124 0.000 1.067 132 M CA 2.014 57.144 55.300 -0.284 0.000 1.124 132 M CB -0.201 32.072 32.600 -0.544 0.000 1.353 132 M HN 0.359 nan 8.290 nan 0.000 0.410 133 Q N -0.604 119.180 119.800 -0.027 0.000 2.181 133 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 133 Q C 1.538 177.564 176.000 0.042 0.000 0.980 133 Q CA 2.250 58.066 55.803 0.021 0.000 0.862 133 Q CB -0.053 28.706 28.738 0.034 0.000 0.905 133 Q HN 0.570 nan 8.270 nan 0.000 0.429 134 T N -0.280 114.294 114.554 0.034 0.000 2.652 134 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 134 T C 1.860 176.584 174.700 0.039 0.000 1.039 134 T CA 1.531 63.652 62.100 0.034 0.000 1.153 134 T CB -0.437 68.446 68.868 0.025 0.000 0.863 134 T HN 0.283 nan 8.240 nan 0.000 0.428 135 S N 0.181 115.915 115.700 0.057 0.000 2.368 135 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 135 S C 2.201 176.885 174.600 0.139 0.000 1.029 135 S CA 1.063 59.291 58.200 0.048 0.000 0.988 135 S CB -0.554 62.764 63.200 0.197 0.000 0.838 135 S HN 0.277 nan 8.310 nan 0.000 0.462 136 V N 2.351 122.392 119.914 0.213 0.000 2.287 136 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 136 V C 2.262 178.582 176.094 0.377 0.000 1.053 136 V CA 2.320 64.818 62.300 0.330 0.000 1.027 136 V CB -0.780 31.117 31.823 0.124 0.000 0.646 136 V HN 0.483 nan 8.190 nan 0.000 0.447 137 D N -0.469 120.057 120.400 0.211 0.000 2.144 137 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 137 D C 2.147 178.558 176.300 0.185 0.000 0.978 137 D CA 1.283 55.396 54.000 0.189 0.000 0.833 137 D CB -0.197 40.674 40.800 0.118 0.000 0.961 137 D HN 0.441 nan 8.370 nan 0.000 0.470 138 K N -0.049 120.422 120.400 0.118 0.000 2.026 138 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 138 K C 2.051 178.694 176.600 0.071 0.000 1.048 138 K CA 1.072 57.435 56.287 0.126 0.000 0.929 138 K CB 0.034 32.522 32.500 -0.019 0.000 0.713 138 K HN 0.160 nan 8.250 nan 0.000 0.439 139 H N 0.305 119.383 119.070 0.013 0.000 2.353 139 H HA -0.105 4.451 4.556 0.000 0.000 0.300 139 H C 2.070 176.883 175.328 -0.858 0.000 1.090 139 H CA 1.340 57.133 56.048 -0.426 0.000 1.327 139 H CB -0.378 29.230 29.762 -0.258 0.000 1.383 139 H HN 0.313 nan 8.280 nan 0.000 0.508 140 N N 0.611 119.223 118.700 -0.146 0.000 2.120 140 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 140 N C 1.943 177.486 175.510 0.054 0.000 1.024 140 N CA 1.169 54.220 53.050 0.001 0.000 0.852 140 N CB -0.454 38.206 38.487 0.288 0.000 1.003 140 N HN 0.409 nan 8.380 nan 0.000 0.424 141 W N 1.280 122.559 121.300 -0.034 0.000 2.358 141 W HA -0.077 4.584 4.660 0.000 0.000 0.303 141 W C 2.047 178.566 176.519 0.000 0.000 1.208 141 W CA 1.465 58.812 57.345 0.002 0.000 1.274 141 W CB -0.608 28.848 29.460 -0.007 0.000 1.138 141 W HN 0.012 nan 8.180 nan 0.000 0.515 142 M N -0.366 118.818 119.600 -0.692 0.000 2.117 142 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 142 M C 2.067 178.202 176.300 -0.275 0.000 1.065 142 M CA 1.653 56.467 55.300 -0.811 0.000 1.114 142 M CB -1.007 31.218 32.600 -0.624 0.000 1.361 142 M HN -0.074 nan 8.290 nan 0.000 0.408 143 F N 1.122 120.980 119.950 -0.153 0.000 2.102 143 F HA -0.175 4.352 4.527 0.000 0.000 0.298 143 F C 2.350 178.156 175.800 0.011 0.000 1.105 143 F CA 1.293 59.251 58.000 -0.070 0.000 1.239 143 F CB -1.203 37.743 39.000 -0.091 0.000 0.991 143 F HN 0.083 nan 8.300 nan 0.000 0.474 144 K N -0.147 120.372 120.400 0.199 0.000 2.097 144 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 144 K C 2.227 178.882 176.600 0.093 0.000 1.049 144 K CA 1.528 57.906 56.287 0.152 0.000 0.933 144 K CB -0.380 32.220 32.500 0.167 0.000 0.717 144 K HN 0.108 nan 8.250 nan 0.000 0.442 145 S N 0.494 116.193 115.700 -0.002 0.000 2.368 145 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 145 S C 1.723 176.328 174.600 0.009 0.000 1.029 145 S CA 1.046 59.230 58.200 -0.027 0.000 0.988 145 S CB -0.362 62.712 63.200 -0.209 0.000 0.838 145 S HN 0.366 nan 8.310 nan 0.000 0.462 146 Y N 2.234 122.493 120.300 -0.067 0.000 2.165 146 Y HA -0.066 4.484 4.550 -0.000 0.000 0.286 146 Y C 1.741 177.634 175.900 -0.011 0.000 1.155 146 Y CA 1.333 59.411 58.100 -0.037 0.000 1.164 146 Y CB -0.354 38.094 38.460 -0.019 0.000 0.978 146 Y HN 0.141 nan 8.280 nan 0.000 0.513 147 L N -0.254 120.998 121.223 0.048 0.000 2.376 147 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 147 L C 0.991 177.826 176.870 -0.058 0.000 1.133 147 L CA 0.116 54.946 54.840 -0.018 0.000 0.816 147 L CB -0.546 41.573 42.059 0.100 0.000 0.933 147 L HN -0.008 nan 8.230 nan 0.000 0.449 148 S N 1.313 116.988 115.700 -0.041 0.000 2.552 148 S HA 0.088 4.558 4.470 -0.000 0.000 0.289 148 S C -0.064 174.502 174.600 -0.056 0.000 1.304 148 S CA -0.462 57.723 58.200 -0.024 0.000 1.063 148 S CB 0.728 63.930 63.200 0.004 0.000 0.848 148 S HN 0.057 nan 8.310 nan 0.000 0.499 149 L N 4.194 125.397 121.223 -0.034 0.000 2.410 149 L HA 0.263 4.603 4.340 -0.000 0.000 0.273 149 L C 0.074 176.924 176.870 -0.033 0.000 1.144 149 L CA 0.111 54.928 54.840 -0.039 0.000 0.863 149 L CB -0.160 41.885 42.059 -0.022 0.000 1.140 149 L HN 0.587 nan 8.230 nan 0.000 0.463 150 E N 0.000 120.174 120.200 -0.044 0.000 2.725 150 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 150 E CA 0.000 56.380 56.400 -0.032 0.000 0.976 150 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440