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 2yw6_1_A DATA FIRST_RESID 11 DATA SEQUENCE DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV HEMIDPQVEL DATA SEQUENCE VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD TVQAHLAALD DATA SEQUENCE LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW FVRAHLES 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.300 176.300 -0.000 0.000 2.045 11 D CA 0.000 54.000 54.000 0.000 0.000 0.868 11 D CB 0.000 40.800 40.800 0.000 0.000 0.688 12 K N 1.313 121.713 120.400 -0.001 0.000 2.459 12 K HA 0.186 4.506 4.320 -0.001 0.000 0.193 12 K C 1.672 178.271 176.600 -0.001 0.000 1.030 12 K CA 0.856 57.142 56.287 -0.001 0.000 1.026 12 K CB 0.018 32.518 32.500 -0.001 0.000 0.809 12 K HN 0.112 nan 8.250 nan 0.000 0.504 13 K N 0.057 120.456 120.400 -0.002 0.000 2.360 13 K HA 0.275 4.595 4.320 -0.001 0.000 0.196 13 K C 1.406 178.005 176.600 -0.003 0.000 1.049 13 K CA 0.448 56.734 56.287 -0.002 0.000 1.049 13 K CB 0.256 32.754 32.500 -0.003 0.000 0.881 13 K HN 0.161 nan 8.250 nan 0.000 0.542 14 A N 0.076 122.895 122.820 -0.002 0.000 2.044 14 A HA 0.085 4.404 4.320 -0.001 0.000 0.213 14 A C 1.781 179.364 177.584 -0.001 0.000 1.169 14 A CA 0.598 52.635 52.037 -0.001 0.000 0.724 14 A CB 0.020 19.020 19.000 -0.000 0.000 0.840 14 A HN 0.210 nan 8.150 nan 0.000 0.463 15 S N 0.684 116.383 115.700 -0.001 0.000 2.428 15 S HA -0.106 4.364 4.470 -0.001 0.000 0.230 15 S C 1.315 175.914 174.600 -0.001 0.000 1.014 15 S CA 1.147 59.347 58.200 -0.000 0.000 0.957 15 S CB -0.234 62.965 63.200 -0.001 0.000 0.784 15 S HN 0.565 nan 8.310 nan 0.000 0.499 16 D N 1.214 121.612 120.400 -0.002 0.000 2.149 16 D HA -0.021 4.618 4.640 -0.001 0.000 0.201 16 D C 2.025 178.322 176.300 -0.004 0.000 0.972 16 D CA 0.782 54.780 54.000 -0.003 0.000 0.835 16 D CB -0.233 40.565 40.800 -0.003 0.000 0.966 16 D HN 0.228 nan 8.370 nan 0.000 0.476 17 V N 1.591 121.502 119.914 -0.004 0.000 2.379 17 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 17 V C 2.577 178.669 176.094 -0.004 0.000 1.044 17 V CA 1.593 63.889 62.300 -0.006 0.000 1.036 17 V CB -0.744 31.076 31.823 -0.006 0.000 0.664 17 V HN 0.139 nan 8.190 nan 0.000 0.453 18 A N 0.064 122.884 122.820 -0.001 0.000 1.933 18 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 18 A C 1.969 179.554 177.584 0.002 0.000 1.175 18 A CA 2.042 54.081 52.037 0.003 0.000 0.628 18 A CB -0.586 18.417 19.000 0.005 0.000 0.814 18 A HN 0.524 nan 8.150 nan 0.000 0.444 19 D N 0.007 120.406 120.400 -0.001 0.000 2.117 19 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 19 D C 1.976 178.274 176.300 -0.004 0.000 0.982 19 D CA 0.859 54.858 54.000 -0.002 0.000 0.828 19 D CB -0.347 40.451 40.800 -0.003 0.000 0.967 19 D HN 0.433 nan 8.370 nan 0.000 0.464 20 L N 0.325 121.545 121.223 -0.007 0.000 1.970 20 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 20 L C 2.590 179.449 176.870 -0.019 0.000 1.071 20 L CA 0.915 55.749 54.840 -0.011 0.000 0.751 20 L CB -0.527 41.524 42.059 -0.013 0.000 0.889 20 L HN 0.067 nan 8.230 nan 0.000 0.432 21 L N -0.615 120.599 121.223 -0.016 0.000 2.051 21 L HA -0.298 4.042 4.340 -0.001 0.000 0.214 21 L C 2.671 179.532 176.870 -0.016 0.000 1.076 21 L CA 1.373 56.204 54.840 -0.016 0.000 0.758 21 L CB -0.616 41.446 42.059 0.004 0.000 0.890 21 L HN 0.368 nan 8.230 nan 0.000 0.433 22 Q N 0.611 120.409 119.800 -0.003 0.000 2.124 22 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 22 Q C 2.117 178.115 176.000 -0.003 0.000 0.977 22 Q CA 1.659 57.464 55.803 0.004 0.000 0.850 22 Q CB -0.086 28.656 28.738 0.007 0.000 0.901 22 Q HN 0.279 nan 8.270 nan 0.000 0.429 23 K N -0.628 119.768 120.400 -0.007 0.000 2.097 23 K HA -0.184 4.136 4.320 -0.001 0.000 0.205 23 K C 2.057 178.644 176.600 -0.023 0.000 1.050 23 K CA 1.376 57.670 56.287 0.011 0.000 0.938 23 K CB 0.075 32.585 32.500 0.016 0.000 0.718 23 K HN 0.194 nan 8.250 nan 0.000 0.442 24 Q N 1.040 120.777 119.800 -0.107 0.000 2.123 24 Q HA -0.043 4.297 4.340 -0.001 0.000 0.199 24 Q C 1.855 177.603 176.000 -0.421 0.000 0.966 24 Q CA 0.917 56.536 55.803 -0.305 0.000 0.845 24 Q CB -0.048 28.525 28.738 -0.275 0.000 0.907 24 Q HN 0.268 nan 8.270 nan 0.000 0.439 25 L N -0.419 120.713 121.223 -0.152 0.000 2.046 25 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 25 L C 1.871 178.755 176.870 0.023 0.000 1.077 25 L CA 1.638 56.469 54.840 -0.015 0.000 0.747 25 L CB -0.334 41.760 42.059 0.058 0.000 0.896 25 L HN 0.251 nan 8.230 nan 0.000 0.432 26 S N -0.919 114.800 115.700 0.031 0.000 2.423 26 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 26 S C 1.752 176.449 174.600 0.162 0.000 1.014 26 S CA 1.485 59.745 58.200 0.100 0.000 0.965 26 S CB -0.094 63.170 63.200 0.105 0.000 0.785 26 S HN 0.529 nan 8.310 nan 0.000 0.495 27 T N 1.116 115.706 114.554 0.060 0.000 2.701 27 T HA -0.059 4.290 4.350 -0.001 0.000 0.263 27 T C 1.414 176.079 174.700 -0.060 0.000 1.040 27 T CA 1.189 63.235 62.100 -0.089 0.000 1.147 27 T CB -0.520 68.163 68.868 -0.308 0.000 0.865 27 T HN 0.516 nan 8.240 nan 0.000 0.426 28 Y N 1.868 122.157 120.300 -0.018 0.000 2.114 28 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 28 Y C 2.793 178.674 175.900 -0.032 0.000 1.165 28 Y CA 0.540 58.642 58.100 0.004 0.000 1.148 28 Y CB -0.304 38.215 38.460 0.098 0.000 0.972 28 Y HN 0.180 nan 8.280 nan 0.000 0.504 29 N N 0.145 118.905 118.700 0.099 0.000 2.084 29 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 29 N C 1.478 176.743 175.510 -0.409 0.000 1.030 29 N CA 1.526 54.430 53.050 -0.244 0.000 0.849 29 N CB -0.685 37.789 38.487 -0.022 0.000 1.012 29 N HN 0.355 nan 8.380 nan 0.000 0.423 30 D N 0.388 120.722 120.400 -0.109 0.000 2.219 30 D HA -0.089 4.551 4.640 -0.001 0.000 0.205 30 D C 1.898 178.109 176.300 -0.148 0.000 0.970 30 D CA 0.215 54.191 54.000 -0.041 0.000 0.851 30 D CB 0.019 40.962 40.800 0.238 0.000 0.943 30 D HN 0.085 nan 8.370 nan 0.000 0.488 31 L N 0.742 121.857 121.223 -0.181 0.000 2.023 31 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 31 L C 2.205 178.974 176.870 -0.168 0.000 1.073 31 L CA 2.155 56.879 54.840 -0.194 0.000 0.745 31 L CB -1.207 40.748 42.059 -0.173 0.000 0.900 31 L HN 0.213 nan 8.230 nan 0.000 0.435 32 H N -2.222 116.781 119.070 -0.112 0.000 2.524 32 H HA -0.005 4.550 4.556 -0.001 0.000 0.282 32 H C 1.827 177.053 175.328 -0.170 0.000 1.016 32 H CA 1.337 57.290 56.048 -0.158 0.000 1.270 32 H CB -0.626 29.045 29.762 -0.152 0.000 1.394 32 H HN 0.374 nan 8.280 nan 0.000 0.568 33 L N -0.013 121.022 121.223 -0.312 0.000 2.068 33 L HA -0.065 4.275 4.340 -0.001 0.000 0.204 33 L C 2.215 178.960 176.870 -0.209 0.000 1.076 33 L CA 1.453 56.175 54.840 -0.198 0.000 0.753 33 L CB -0.432 41.527 42.059 -0.166 0.000 0.910 33 L HN 0.355 nan 8.230 nan 0.000 0.439 34 T N 0.353 114.780 114.554 -0.211 0.000 2.788 34 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 34 T C 1.899 176.410 174.700 -0.314 0.000 1.044 34 T CA 0.935 62.871 62.100 -0.274 0.000 1.139 34 T CB -0.115 68.584 68.868 -0.281 0.000 0.867 34 T HN -0.001 nan 8.240 nan 0.000 0.454 35 L N 1.144 122.219 121.223 -0.247 0.000 2.042 35 L HA -0.023 4.316 4.340 -0.001 0.000 0.210 35 L C 2.396 179.064 176.870 -0.336 0.000 1.076 35 L CA 1.690 56.400 54.840 -0.217 0.000 0.749 35 L CB -0.780 41.176 42.059 -0.172 0.000 0.893 35 L HN 0.059 nan 8.230 nan 0.000 0.432 36 K N -1.220 118.887 120.400 -0.488 0.000 2.057 36 K HA -0.209 4.111 4.320 -0.001 0.000 0.206 36 K C 2.171 178.005 176.600 -1.278 0.000 1.050 36 K CA 1.403 57.110 56.287 -0.968 0.000 0.935 36 K CB -0.571 31.275 32.500 -1.089 0.000 0.715 36 K HN 0.453 nan 8.250 nan 0.000 0.439 37 H N 0.941 119.499 119.070 -0.854 0.000 2.319 37 H HA -0.121 4.435 4.556 -0.001 0.000 0.297 37 H C 1.789 176.957 175.328 -0.267 0.000 1.097 37 H CA 2.603 58.420 56.048 -0.385 0.000 1.285 37 H CB 0.003 29.662 29.762 -0.172 0.000 1.368 37 H HN 0.001 nan 8.280 nan 0.000 0.495 38 V N -1.659 118.079 119.914 -0.294 0.000 2.515 38 V HA -0.192 3.927 4.120 -0.001 0.000 0.250 38 V C 2.293 178.170 176.094 -0.362 0.000 1.058 38 V CA 2.325 64.378 62.300 -0.410 0.000 1.064 38 V CB -1.166 30.473 31.823 -0.306 0.000 0.675 38 V HN 0.555 nan 8.190 nan 0.000 0.461 39 H N -0.600 118.221 119.070 -0.414 0.000 2.353 39 H HA -0.161 4.394 4.556 -0.001 0.000 0.300 39 H C 1.958 177.174 175.328 -0.187 0.000 1.090 39 H CA 2.574 58.397 56.048 -0.375 0.000 1.327 39 H CB -0.123 29.315 29.762 -0.540 0.000 1.383 39 H HN 0.527 nan 8.280 nan 0.000 0.508 40 W N 0.275 121.558 121.300 -0.029 0.000 2.519 40 W HA 0.025 4.685 4.660 -0.000 0.000 0.266 40 W C 0.864 177.303 176.519 -0.134 0.000 1.253 40 W CA 0.654 57.965 57.345 -0.057 0.000 1.274 40 W CB -0.653 28.746 29.460 -0.101 0.000 1.114 40 W HN 0.374 nan 8.180 nan 0.000 0.596 41 N N -0.744 117.934 118.700 -0.036 0.000 2.187 41 N HA 0.043 4.782 4.740 -0.001 0.000 0.212 41 N C -0.249 175.234 175.510 -0.046 0.000 1.152 41 N CA -0.038 52.975 53.050 -0.062 0.000 0.872 41 N CB 0.879 39.332 38.487 -0.057 0.000 1.025 41 N HN -0.252 nan 8.380 nan 0.000 0.514 42 V N 0.061 119.910 119.914 -0.110 0.000 2.498 42 V HA 0.631 4.751 4.120 -0.001 0.000 0.279 42 V C 0.512 176.554 176.094 -0.087 0.000 1.048 42 V CA -0.897 61.414 62.300 0.019 0.000 0.967 42 V CB 0.630 32.493 31.823 0.067 0.000 0.988 42 V HN -0.062 nan 8.190 nan 0.000 0.473 43 V N 1.029 120.919 119.914 -0.041 0.000 3.158 43 V HA 1.152 5.272 4.120 -0.001 0.000 0.311 43 V C 0.219 176.333 176.094 0.033 0.000 1.181 43 V CA -0.149 62.033 62.300 -0.196 0.000 1.054 43 V CB 1.217 32.944 31.823 -0.160 0.000 1.085 43 V HN 2.334 nan 8.190 nan 0.000 0.446 44 G N 0.877 109.726 108.800 0.081 0.000 2.392 44 G HA2 0.134 4.093 3.960 -0.001 0.000 0.677 44 G HA3 0.134 4.093 3.960 -0.001 0.000 0.677 44 G C -2.271 172.761 174.900 0.220 0.000 1.334 44 G CA -0.059 45.122 45.100 0.135 0.000 0.961 44 G HN 0.733 nan 8.290 nan 0.000 0.616 45 P HA -0.114 nan 4.420 nan 0.000 0.218 45 P C 0.991 178.315 177.300 0.040 0.000 1.154 45 P CA 2.092 65.242 63.100 0.082 0.000 0.872 45 P CB -0.055 31.672 31.700 0.045 0.000 0.790 46 N N -1.466 117.264 118.700 0.049 0.000 2.541 46 N HA 0.084 4.823 4.740 -0.001 0.000 0.297 46 N C 0.527 176.011 175.510 -0.044 0.000 1.503 46 N CA -0.608 52.422 53.050 -0.032 0.000 0.919 46 N CB -1.291 37.202 38.487 0.009 0.000 1.305 46 N HN 0.175 nan 8.380 nan 0.000 0.501 47 F N -1.018 118.878 119.950 -0.089 0.000 2.407 47 F HA 0.246 4.773 4.527 -0.000 0.000 0.299 47 F C 1.404 177.045 175.800 -0.266 0.000 1.097 47 F CA 0.112 58.026 58.000 -0.144 0.000 1.422 47 F CB -0.128 38.774 39.000 -0.163 0.000 1.067 47 F HN -0.067 nan 8.300 nan 0.000 0.539 48 I N 2.169 122.023 120.570 -1.193 0.000 2.163 48 I HA -0.225 3.945 4.170 -0.001 0.000 0.243 48 I C 2.760 178.678 176.117 -0.332 0.000 1.085 48 I CA 1.774 62.533 61.300 -0.901 0.000 1.347 48 I CB -1.916 35.657 38.000 -0.711 0.000 1.044 48 I HN 0.414 nan 8.210 nan 0.000 0.408 49 G N 0.320 108.990 108.800 -0.216 0.000 2.418 49 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.217 49 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.217 49 G C 1.778 176.666 174.900 -0.020 0.000 1.158 49 G CA 0.850 45.904 45.100 -0.076 0.000 0.771 49 G HN 0.300 nan 8.290 nan 0.000 0.545 50 V N 0.366 120.263 119.914 -0.027 0.000 2.626 50 V HA -0.144 3.976 4.120 -0.001 0.000 0.252 50 V C 2.438 178.551 176.094 0.032 0.000 1.067 50 V CA 1.816 64.084 62.300 -0.053 0.000 1.081 50 V CB -0.629 31.143 31.823 -0.085 0.000 0.686 50 V HN 0.363 nan 8.190 nan 0.000 0.468 51 H N 0.502 119.482 119.070 -0.151 0.000 2.299 51 H HA -0.063 4.493 4.556 -0.001 0.000 0.302 51 H C 2.431 177.753 175.328 -0.011 0.000 1.078 51 H CA 1.623 57.540 56.048 -0.218 0.000 1.323 51 H CB -0.106 29.535 29.762 -0.201 0.000 1.381 51 H HN 0.324 nan 8.280 nan 0.000 0.498 52 E N 0.074 120.338 120.200 0.107 0.000 2.118 52 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 52 E C 2.337 178.956 176.600 0.032 0.000 0.992 52 E CA 0.785 57.216 56.400 0.052 0.000 0.804 52 E CB -0.370 29.326 29.700 -0.005 0.000 0.741 52 E HN 0.505 nan 8.360 nan 0.000 0.458 53 M N -0.030 119.586 119.600 0.027 0.000 2.254 53 M HA -0.059 4.421 4.480 -0.001 0.000 0.265 53 M C 1.968 178.398 176.300 0.218 0.000 1.066 53 M CA 1.125 56.453 55.300 0.046 0.000 1.123 53 M CB 0.100 32.686 32.600 -0.024 0.000 1.388 53 M HN 0.006 nan 8.290 nan 0.000 0.425 54 I N -0.034 120.646 120.570 0.183 0.000 2.333 54 I HA -0.240 3.930 4.170 -0.001 0.000 0.246 54 I C 1.721 177.854 176.117 0.026 0.000 1.106 54 I CA 0.706 62.108 61.300 0.169 0.000 1.411 54 I CB -0.634 37.449 38.000 0.138 0.000 1.082 54 I HN 0.228 nan 8.210 nan 0.000 0.420 55 D N 1.603 122.031 120.400 0.048 0.000 2.127 55 D HA -0.178 4.462 4.640 -0.001 0.000 0.190 55 D C -0.528 175.718 176.300 -0.090 0.000 1.000 55 D CA 1.781 55.760 54.000 -0.034 0.000 0.839 55 D CB -1.668 39.137 40.800 0.009 0.000 0.955 55 D HN 0.283 nan 8.370 nan 0.000 0.446 56 P HA -0.125 nan 4.420 nan 0.000 0.221 56 P C 1.474 178.670 177.300 -0.172 0.000 1.150 56 P CA 1.396 64.436 63.100 -0.100 0.000 0.800 56 P CB 0.167 31.833 31.700 -0.056 0.000 0.787 57 Q N 0.650 120.325 119.800 -0.207 0.000 2.079 57 Q HA -0.075 4.265 4.340 -0.001 0.000 0.200 57 Q C 2.124 177.891 176.000 -0.388 0.000 0.974 57 Q CA 1.396 56.956 55.803 -0.405 0.000 0.840 57 Q CB -1.332 26.874 28.738 -0.886 0.000 0.898 57 Q HN -0.039 nan 8.270 nan 0.000 0.430 58 V N 1.182 120.917 119.914 -0.299 0.000 2.255 58 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 58 V C 2.227 178.144 176.094 -0.295 0.000 1.051 58 V CA 2.206 64.350 62.300 -0.259 0.000 1.018 58 V CB -0.626 31.063 31.823 -0.224 0.000 0.641 58 V HN 0.379 nan 8.190 nan 0.000 0.445 59 E N -0.395 119.643 120.200 -0.272 0.000 2.110 59 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 59 E C 2.046 178.422 176.600 -0.373 0.000 0.988 59 E CA 0.848 57.081 56.400 -0.279 0.000 0.804 59 E CB -0.522 29.055 29.700 -0.205 0.000 0.745 59 E HN 0.376 nan 8.360 nan 0.000 0.458 60 L N 0.360 121.317 121.223 -0.443 0.000 2.017 60 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 60 L C 2.356 178.583 176.870 -1.072 0.000 1.073 60 L CA 1.254 55.662 54.840 -0.720 0.000 0.745 60 L CB -0.706 40.967 42.059 -0.644 0.000 0.894 60 L HN -0.045 nan 8.230 nan 0.000 0.432 61 V N -0.727 118.734 119.914 -0.756 0.000 2.427 61 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 61 V C 2.633 178.478 176.094 -0.414 0.000 1.051 61 V CA 1.527 63.463 62.300 -0.606 0.000 1.048 61 V CB -0.620 31.020 31.823 -0.306 0.000 0.666 61 V HN 0.415 nan 8.190 nan 0.000 0.456 62 R N 0.149 120.389 120.500 -0.432 0.000 2.092 62 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 62 R C 2.447 178.573 176.300 -0.290 0.000 1.119 62 R CA 1.399 57.206 56.100 -0.489 0.000 0.970 62 R CB -0.675 29.296 30.300 -0.549 0.000 0.864 62 R HN 0.590 nan 8.270 nan 0.000 0.440 63 G N -0.160 108.453 108.800 -0.313 0.000 2.403 63 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 63 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 63 G C 0.883 175.751 174.900 -0.053 0.000 1.154 63 G CA 0.352 45.341 45.100 -0.185 0.000 0.784 63 G HN 0.213 nan 8.290 nan 0.000 0.538 64 Y N 1.365 121.455 120.300 -0.351 0.000 2.293 64 Y HA 0.088 4.638 4.550 -0.000 0.000 0.291 64 Y C 3.043 178.878 175.900 -0.108 0.000 1.137 64 Y CA -0.032 57.772 58.100 -0.494 0.000 1.202 64 Y CB -0.991 36.658 38.460 -1.352 0.000 0.990 64 Y HN 0.270 nan 8.280 nan 0.000 0.537 65 A N -0.014 122.876 122.820 0.116 0.000 1.902 65 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 65 A C 2.152 179.860 177.584 0.208 0.000 1.181 65 A CA 1.836 54.057 52.037 0.307 0.000 0.623 65 A CB -0.706 18.452 19.000 0.264 0.000 0.818 65 A HN 0.336 nan 8.150 nan 0.000 0.443 66 D N -0.509 119.959 120.400 0.112 0.000 2.097 66 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 66 D C 1.933 178.304 176.300 0.118 0.000 0.989 66 D CA 1.584 55.637 54.000 0.088 0.000 0.827 66 D CB -0.216 40.606 40.800 0.037 0.000 0.966 66 D HN 0.623 nan 8.370 nan 0.000 0.456 67 E N 0.117 120.411 120.200 0.156 0.000 2.070 67 E HA -0.152 4.198 4.350 -0.001 0.000 0.197 67 E C 2.300 179.001 176.600 0.168 0.000 1.004 67 E CA 0.776 57.279 56.400 0.172 0.000 0.805 67 E CB 0.115 29.968 29.700 0.256 0.000 0.744 67 E HN 0.077 nan 8.360 nan 0.000 0.451 68 V N 0.973 121.029 119.914 0.237 0.000 2.358 68 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 68 V C 2.255 178.423 176.094 0.124 0.000 1.047 68 V CA 1.696 64.111 62.300 0.193 0.000 1.035 68 V CB -0.656 31.330 31.823 0.272 0.000 0.658 68 V HN 0.336 nan 8.190 nan 0.000 0.452 69 A N -0.202 122.695 122.820 0.128 0.000 1.908 69 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 69 A C 2.171 179.795 177.584 0.067 0.000 1.181 69 A CA 1.885 53.976 52.037 0.089 0.000 0.627 69 A CB -0.434 18.620 19.000 0.090 0.000 0.818 69 A HN 0.628 nan 8.150 nan 0.000 0.445 70 E N -0.984 119.258 120.200 0.069 0.000 2.150 70 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 70 E C 2.227 178.853 176.600 0.044 0.000 0.985 70 E CA 1.097 57.527 56.400 0.051 0.000 0.814 70 E CB -0.160 29.571 29.700 0.051 0.000 0.752 70 E HN 0.451 nan 8.360 nan 0.000 0.466 71 R N 1.447 121.977 120.500 0.050 0.000 2.092 71 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 71 R C 2.037 178.354 176.300 0.028 0.000 1.119 71 R CA 0.975 57.096 56.100 0.035 0.000 0.970 71 R CB -0.435 29.885 30.300 0.034 0.000 0.864 71 R HN 0.159 nan 8.270 nan 0.000 0.440 72 I N -0.075 120.516 120.570 0.034 0.000 2.252 72 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 72 I C 2.182 178.312 176.117 0.023 0.000 1.102 72 I CA 1.284 62.599 61.300 0.026 0.000 1.385 72 I CB -0.365 37.654 38.000 0.031 0.000 1.064 72 I HN 0.249 nan 8.210 nan 0.000 0.414 73 A N 0.200 123.036 122.820 0.026 0.000 1.969 73 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 73 A C 2.342 179.937 177.584 0.018 0.000 1.169 73 A CA 2.132 54.182 52.037 0.022 0.000 0.635 73 A CB -0.942 18.072 19.000 0.024 0.000 0.810 73 A HN 0.369 nan 8.150 nan 0.000 0.445 74 T N 0.442 115.007 114.554 0.019 0.000 2.821 74 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 74 T C 1.454 176.160 174.700 0.011 0.000 1.046 74 T CA 1.155 63.263 62.100 0.014 0.000 1.139 74 T CB -0.320 68.557 68.868 0.015 0.000 0.871 74 T HN 0.364 nan 8.240 nan 0.000 0.454 75 L N 0.645 121.875 121.223 0.011 0.000 2.650 75 L HA 0.205 4.545 4.340 -0.001 0.000 0.235 75 L C 1.898 178.773 176.870 0.007 0.000 1.149 75 L CA 0.348 55.192 54.840 0.008 0.000 0.887 75 L CB -0.579 41.484 42.059 0.007 0.000 1.021 75 L HN 0.514 nan 8.230 nan 0.000 0.441 76 G N -0.355 108.450 108.800 0.009 0.000 2.176 76 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.253 76 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.253 76 G C 0.344 175.250 174.900 0.008 0.000 0.979 76 G CA -0.106 44.998 45.100 0.008 0.000 0.641 76 G HN 0.337 nan 8.290 nan 0.000 0.530 77 K N 0.133 120.539 120.400 0.010 0.000 2.185 77 K HA 0.609 4.929 4.320 -0.001 0.000 0.240 77 K C -0.148 176.460 176.600 0.014 0.000 0.983 77 K CA -0.182 56.111 56.287 0.010 0.000 0.873 77 K CB 1.693 34.199 32.500 0.009 0.000 1.118 77 K HN 0.171 nan 8.250 nan 0.000 0.441 78 S N 3.063 118.771 115.700 0.013 0.000 2.399 78 S HA 0.276 4.746 4.470 -0.001 0.000 0.301 78 S C -2.184 172.428 174.600 0.019 0.000 1.093 78 S CA -1.477 56.733 58.200 0.016 0.000 1.077 78 S CB 0.263 63.470 63.200 0.013 0.000 0.980 78 S HN 0.267 nan 8.310 nan 0.000 0.494 79 P HA 0.309 nan 4.420 nan 0.000 0.271 79 P C -1.107 176.212 177.300 0.032 0.000 1.216 79 P CA -0.556 62.563 63.100 0.032 0.000 0.776 79 P CB 0.520 32.246 31.700 0.043 0.000 0.881 80 K N 1.415 121.834 120.400 0.032 0.000 2.307 80 K HA 0.552 4.872 4.320 -0.001 0.000 0.263 80 K C 0.953 177.578 176.600 0.042 0.000 0.973 80 K CA -0.315 55.990 56.287 0.030 0.000 0.846 80 K CB 1.080 33.591 32.500 0.019 0.000 1.100 80 K HN 0.595 nan 8.250 nan 0.000 0.438 81 G N 1.220 110.047 108.800 0.045 0.000 3.528 81 G HA2 0.005 3.965 3.960 -0.001 0.000 0.266 81 G HA3 0.005 3.965 3.960 -0.001 0.000 0.266 81 G C 0.142 175.072 174.900 0.051 0.000 1.004 81 G CA -0.232 44.903 45.100 0.059 0.000 0.853 81 G HN 0.602 nan 8.290 nan 0.000 0.501 82 T N -1.585 112.991 114.554 0.037 0.000 2.828 82 T HA 0.369 4.719 4.350 -0.001 0.000 0.290 82 T C -1.271 173.445 174.700 0.026 0.000 1.019 82 T CA -1.152 60.966 62.100 0.031 0.000 1.031 82 T CB 2.071 70.952 68.868 0.023 0.000 1.001 82 T HN -0.182 nan 8.240 nan 0.000 0.531 83 P HA -0.014 nan 4.420 nan 0.000 0.216 83 P C 1.822 179.126 177.300 0.005 0.000 1.153 83 P CA 1.403 64.514 63.100 0.018 0.000 0.858 83 P CB -0.452 31.261 31.700 0.022 0.000 0.789 84 G N -0.130 108.672 108.800 0.003 0.000 2.422 84 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 84 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 84 G C 1.631 176.522 174.900 -0.015 0.000 1.146 84 G CA 0.904 45.999 45.100 -0.008 0.000 0.769 84 G HN 0.329 nan 8.290 nan 0.000 0.547 85 A N 0.884 123.701 122.820 -0.005 0.000 1.902 85 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 85 A C 2.391 179.966 177.584 -0.015 0.000 1.181 85 A CA 1.266 53.300 52.037 -0.006 0.000 0.623 85 A CB -0.330 18.677 19.000 0.010 0.000 0.818 85 A HN 0.383 nan 8.150 nan 0.000 0.443 86 I N 0.035 120.603 120.570 -0.004 0.000 2.163 86 I HA -0.252 3.918 4.170 -0.001 0.000 0.243 86 I C 2.226 178.299 176.117 -0.074 0.000 1.085 86 I CA 1.026 62.325 61.300 -0.003 0.000 1.347 86 I CB -0.466 37.550 38.000 0.027 0.000 1.044 86 I HN 0.234 nan 8.210 nan 0.000 0.408 87 I N 1.172 121.698 120.570 -0.074 0.000 2.163 87 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 87 I C 2.574 178.603 176.117 -0.147 0.000 1.085 87 I CA 1.674 62.904 61.300 -0.117 0.000 1.347 87 I CB -1.297 36.659 38.000 -0.074 0.000 1.044 87 I HN 0.324 nan 8.210 nan 0.000 0.408 88 K N 0.928 121.268 120.400 -0.101 0.000 2.020 88 K HA -0.236 4.084 4.320 -0.001 0.000 0.212 88 K C 1.689 178.211 176.600 -0.130 0.000 1.050 88 K CA 2.150 58.379 56.287 -0.097 0.000 0.929 88 K CB -0.028 32.436 32.500 -0.060 0.000 0.714 88 K HN 0.242 nan 8.250 nan 0.000 0.443 89 D N 0.298 120.621 120.400 -0.128 0.000 2.149 89 D HA -0.122 4.518 4.640 -0.001 0.000 0.201 89 D C 0.665 176.775 176.300 -0.317 0.000 0.972 89 D CA 0.499 54.414 54.000 -0.141 0.000 0.835 89 D CB -0.287 40.480 40.800 -0.056 0.000 0.966 89 D HN 0.227 nan 8.370 nan 0.000 0.476 90 R N 1.414 121.606 120.500 -0.513 0.000 2.523 90 R HA -0.037 4.302 4.340 -0.001 0.000 0.281 90 R C 0.935 176.640 176.300 -0.991 0.000 0.969 90 R CA 1.010 56.382 56.100 -1.215 0.000 1.093 90 R CB 0.379 30.064 30.300 -1.026 0.000 0.917 90 R HN 0.094 nan 8.270 nan 0.000 0.408 91 T N 0.746 114.603 114.554 -1.162 0.000 2.971 91 T HA 0.102 4.451 4.350 -0.001 0.000 0.252 91 T C 0.346 174.902 174.700 -0.239 0.000 1.022 91 T CA -0.603 61.247 62.100 -0.417 0.000 0.980 91 T CB -0.063 68.751 68.868 -0.091 0.000 1.044 91 T HN 0.671 nan 8.240 nan 0.000 0.501 92 W N 1.771 123.065 121.300 -0.010 0.000 2.225 92 W HA 0.776 5.435 4.660 -0.000 0.000 0.377 92 W C -1.034 175.484 176.519 -0.003 0.000 1.418 92 W CA -1.147 56.196 57.345 -0.003 0.000 1.562 92 W CB -0.060 29.401 29.460 0.002 0.000 1.297 92 W HN -0.230 nan 8.180 nan 0.000 0.686 93 D N 0.503 121.040 120.400 0.229 0.000 2.225 93 D HA 0.092 4.732 4.640 -0.001 0.000 0.249 93 D C -0.717 175.714 176.300 0.218 0.000 1.052 93 D CA -0.204 53.868 54.000 0.120 0.000 0.909 93 D CB 0.665 41.512 40.800 0.080 0.000 1.186 93 D HN 0.260 nan 8.370 nan 0.000 0.431 94 D N 0.366 120.838 120.400 0.120 0.000 2.488 94 D HA -0.068 4.572 4.640 -0.001 0.000 0.238 94 D C -0.789 175.600 176.300 0.148 0.000 1.138 94 D CA 0.077 54.163 54.000 0.144 0.000 0.873 94 D CB 0.239 41.078 40.800 0.065 0.000 1.183 94 D HN 0.239 nan 8.370 nan 0.000 0.458 95 Y N 2.132 122.454 120.300 0.037 0.000 2.721 95 Y HA 0.033 4.582 4.550 -0.001 0.000 0.329 95 Y C 1.171 177.048 175.900 -0.038 0.000 1.211 95 Y CA 0.547 58.646 58.100 -0.001 0.000 1.512 95 Y CB 0.474 38.905 38.460 -0.049 0.000 1.249 95 Y HN 0.349 nan 8.280 nan 0.000 0.549 96 S N 3.422 118.935 115.700 -0.311 0.000 2.593 96 S HA 0.257 4.727 4.470 -0.001 0.000 0.236 96 S C -0.448 174.075 174.600 -0.128 0.000 0.991 96 S CA -0.484 57.625 58.200 -0.152 0.000 0.963 96 S CB -0.389 62.749 63.200 -0.102 0.000 0.865 96 S HN 0.283 nan 8.310 nan 0.000 0.488 97 V N 2.467 122.242 119.914 -0.231 0.000 2.432 97 V HA 0.465 4.584 4.120 -0.001 0.000 0.275 97 V C 0.257 176.640 176.094 0.483 0.000 1.043 97 V CA -0.347 61.970 62.300 0.029 0.000 0.925 97 V CB 1.188 32.937 31.823 -0.124 0.000 0.985 97 V HN 0.245 nan 8.190 nan 0.000 0.466 98 E N 2.488 122.876 120.200 0.313 0.000 3.769 98 E HA 0.401 4.751 4.350 -0.001 0.000 0.318 98 E C 0.446 177.232 176.600 0.310 0.000 0.894 98 E CA -0.806 55.801 56.400 0.344 0.000 1.973 98 E CB 0.147 29.969 29.700 0.203 0.000 1.858 98 E HN 0.549 nan 8.360 nan 0.000 0.628 99 R N 1.466 122.079 120.500 0.187 0.000 2.473 99 R HA 0.038 4.378 4.340 -0.001 0.000 0.315 99 R C -0.779 175.612 176.300 0.151 0.000 0.972 99 R CA 0.771 56.969 56.100 0.163 0.000 1.047 99 R CB -0.180 30.164 30.300 0.073 0.000 0.932 99 R HN 0.309 nan 8.270 nan 0.000 0.411 100 D N 1.498 122.038 120.400 0.233 0.000 2.692 100 D HA 0.090 4.730 4.640 -0.001 0.000 0.290 100 D C -0.807 175.565 176.300 0.119 0.000 1.281 100 D CA -0.271 53.767 54.000 0.063 0.000 0.804 100 D CB 1.732 42.430 40.800 -0.171 0.000 1.331 100 D HN 0.592 nan 8.370 nan 0.000 0.432 101 T N -1.413 113.168 114.554 0.044 0.000 2.855 101 T HA 0.120 4.470 4.350 -0.001 0.000 0.314 101 T C 1.743 176.530 174.700 0.144 0.000 1.077 101 T CA -0.446 61.703 62.100 0.081 0.000 1.095 101 T CB 0.616 69.509 68.868 0.041 0.000 0.987 101 T HN 0.129 nan 8.240 nan 0.000 0.546 102 V N 1.447 121.448 119.914 0.146 0.000 2.392 102 V HA -0.162 3.957 4.120 -0.001 0.000 0.249 102 V C 3.066 179.219 176.094 0.099 0.000 1.059 102 V CA 1.915 64.299 62.300 0.139 0.000 1.051 102 V CB -0.897 30.984 31.823 0.096 0.000 0.658 102 V HN 0.881 nan 8.190 nan 0.000 0.455 103 Q N -0.016 119.827 119.800 0.071 0.000 2.061 103 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 103 Q C 2.378 178.397 176.000 0.033 0.000 0.984 103 Q CA 2.350 58.182 55.803 0.048 0.000 0.846 103 Q CB -0.575 28.185 28.738 0.036 0.000 0.902 103 Q HN 0.623 nan 8.270 nan 0.000 0.421 104 A N 0.625 123.442 122.820 -0.004 0.000 1.883 104 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 104 A C 1.951 179.499 177.584 -0.059 0.000 1.186 104 A CA 1.704 53.696 52.037 -0.076 0.000 0.624 104 A CB -0.867 18.028 19.000 -0.175 0.000 0.822 104 A HN 0.472 nan 8.150 nan 0.000 0.444 105 H N -1.233 117.909 119.070 0.120 0.000 2.363 105 H HA -0.021 4.535 4.556 -0.001 0.000 0.301 105 H C 1.991 177.418 175.328 0.164 0.000 1.074 105 H CA 1.547 57.720 56.048 0.209 0.000 1.354 105 H CB -0.324 29.550 29.762 0.188 0.000 1.397 105 H HN 0.328 nan 8.280 nan 0.000 0.516 106 L N 0.759 122.093 121.223 0.186 0.000 2.191 106 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 106 L C 2.630 179.553 176.870 0.088 0.000 1.103 106 L CA 1.347 56.234 54.840 0.079 0.000 0.769 106 L CB -0.943 41.099 42.059 -0.028 0.000 0.908 106 L HN 0.188 nan 8.230 nan 0.000 0.438 107 A N -0.914 121.958 122.820 0.086 0.000 1.872 107 A HA -0.032 4.288 4.320 -0.001 0.000 0.214 107 A C 2.489 180.132 177.584 0.098 0.000 1.187 107 A CA 1.412 53.490 52.037 0.069 0.000 0.614 107 A CB -0.784 18.239 19.000 0.039 0.000 0.826 107 A HN 0.350 nan 8.150 nan 0.000 0.442 108 A N -0.358 122.537 122.820 0.125 0.000 1.902 108 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 108 A C 2.168 179.923 177.584 0.284 0.000 1.181 108 A CA 1.428 53.554 52.037 0.147 0.000 0.623 108 A CB -0.574 18.468 19.000 0.070 0.000 0.818 108 A HN 0.459 nan 8.150 nan 0.000 0.443 109 L N -0.663 120.771 121.223 0.351 0.000 2.141 109 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 109 L C 2.367 179.429 176.870 0.319 0.000 1.094 109 L CA 1.740 56.799 54.840 0.366 0.000 0.763 109 L CB -0.438 41.806 42.059 0.309 0.000 0.908 109 L HN 0.465 nan 8.230 nan 0.000 0.437 110 D N 0.041 120.558 120.400 0.194 0.000 2.104 110 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 110 D C 2.067 178.474 176.300 0.179 0.000 0.994 110 D CA 1.282 55.372 54.000 0.150 0.000 0.830 110 D CB 0.106 40.958 40.800 0.085 0.000 0.959 110 D HN 0.013 nan 8.370 nan 0.000 0.452 111 L N -0.000 121.312 121.223 0.149 0.000 2.083 111 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 111 L C 2.579 179.522 176.870 0.122 0.000 1.083 111 L CA 0.800 55.711 54.840 0.119 0.000 0.752 111 L CB -0.887 41.225 42.059 0.089 0.000 0.899 111 L HN 0.053 nan 8.230 nan 0.000 0.433 112 V N -1.802 118.209 119.914 0.161 0.000 2.295 112 V HA -0.312 3.808 4.120 -0.001 0.000 0.246 112 V C 2.199 178.302 176.094 0.014 0.000 1.049 112 V CA 1.556 63.898 62.300 0.071 0.000 1.024 112 V CB -0.728 31.165 31.823 0.116 0.000 0.648 112 V HN 0.332 nan 8.190 nan 0.000 0.447 113 Y N 0.658 120.992 120.300 0.057 0.000 2.497 113 Y HA -0.091 4.459 4.550 -0.001 0.000 0.292 113 Y C 2.467 178.399 175.900 0.053 0.000 1.137 113 Y CA 0.885 59.028 58.100 0.071 0.000 1.285 113 Y CB -0.438 38.109 38.460 0.146 0.000 0.991 113 Y HN 0.307 nan 8.280 nan 0.000 0.556 114 N N -0.333 118.466 118.700 0.166 0.000 2.106 114 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 114 N C 2.206 177.748 175.510 0.055 0.000 1.029 114 N CA 1.425 54.540 53.050 0.108 0.000 0.848 114 N CB -0.787 37.753 38.487 0.088 0.000 1.007 114 N HN 0.437 nan 8.380 nan 0.000 0.423 115 G N 0.916 109.721 108.800 0.008 0.000 2.404 115 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.215 115 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.215 115 G C 1.779 176.629 174.900 -0.083 0.000 1.174 115 G CA 0.793 45.873 45.100 -0.033 0.000 0.780 115 G HN 0.166 nan 8.290 nan 0.000 0.537 116 V N 1.320 121.133 119.914 -0.167 0.000 2.250 116 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 116 V C 2.807 178.878 176.094 -0.039 0.000 1.060 116 V CA 1.935 64.123 62.300 -0.188 0.000 1.030 116 V CB -0.444 31.183 31.823 -0.327 0.000 0.643 116 V HN 0.403 nan 8.190 nan 0.000 0.445 117 I N -0.777 119.815 120.570 0.037 0.000 2.252 117 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 117 I C 2.697 178.847 176.117 0.054 0.000 1.102 117 I CA 1.260 62.612 61.300 0.087 0.000 1.385 117 I CB -0.400 37.683 38.000 0.138 0.000 1.064 117 I HN 0.304 nan 8.210 nan 0.000 0.414 118 E N 0.910 121.134 120.200 0.039 0.000 2.077 118 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 118 E C 1.673 178.286 176.600 0.022 0.000 0.989 118 E CA 1.355 57.775 56.400 0.033 0.000 0.800 118 E CB -0.149 29.571 29.700 0.034 0.000 0.746 118 E HN 0.414 nan 8.360 nan 0.000 0.452 119 D N -0.646 119.759 120.400 0.009 0.000 2.178 119 D HA -0.080 4.560 4.640 -0.001 0.000 0.202 119 D C 1.780 178.079 176.300 -0.001 0.000 0.974 119 D CA 1.101 55.103 54.000 0.004 0.000 0.841 119 D CB -0.284 40.509 40.800 -0.011 0.000 0.953 119 D HN 0.139 nan 8.370 nan 0.000 0.478 120 T N 0.713 115.271 114.554 0.006 0.000 2.857 120 T HA -0.054 4.296 4.350 -0.001 0.000 0.266 120 T C 1.899 176.611 174.700 0.019 0.000 1.048 120 T CA 0.608 62.719 62.100 0.019 0.000 1.139 120 T CB 0.207 69.115 68.868 0.065 0.000 0.874 120 T HN 0.046 nan 8.240 nan 0.000 0.455 121 R N 1.446 121.961 120.500 0.024 0.000 2.092 121 R HA 0.072 4.412 4.340 -0.001 0.000 0.231 121 R C 2.315 178.622 176.300 0.011 0.000 1.119 121 R CA 1.006 57.118 56.100 0.019 0.000 0.970 121 R CB -0.283 30.032 30.300 0.024 0.000 0.864 121 R HN 0.436 nan 8.270 nan 0.000 0.440 122 K N 0.149 120.555 120.400 0.011 0.000 2.148 122 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 122 K C 2.143 178.744 176.600 0.002 0.000 1.050 122 K CA 1.338 57.630 56.287 0.008 0.000 0.942 122 K CB 0.018 32.525 32.500 0.012 0.000 0.724 122 K HN 0.002 nan 8.250 nan 0.000 0.446 123 S N 1.144 116.843 115.700 -0.002 0.000 2.395 123 S HA 0.022 4.492 4.470 -0.001 0.000 0.225 123 S C 1.893 176.485 174.600 -0.013 0.000 1.027 123 S CA 0.672 58.866 58.200 -0.010 0.000 0.965 123 S CB -0.081 63.108 63.200 -0.018 0.000 0.812 123 S HN 0.193 nan 8.310 nan 0.000 0.482 124 I N 1.367 121.930 120.570 -0.011 0.000 2.454 124 I HA -0.176 3.994 4.170 -0.001 0.000 0.254 124 I C 2.572 178.683 176.117 -0.011 0.000 1.156 124 I CA 1.218 62.509 61.300 -0.015 0.000 1.433 124 I CB -0.161 37.833 38.000 -0.010 0.000 1.082 124 I HN 0.309 nan 8.210 nan 0.000 0.432 125 E N 1.218 121.415 120.200 -0.006 0.000 2.112 125 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 125 E C 2.146 178.743 176.600 -0.004 0.000 0.979 125 E CA 1.123 57.521 56.400 -0.003 0.000 0.814 125 E CB 0.123 29.823 29.700 0.001 0.000 0.762 125 E HN 0.212 nan 8.360 nan 0.000 0.460 126 K N -0.014 120.383 120.400 -0.005 0.000 2.076 126 K HA 0.042 4.361 4.320 -0.001 0.000 0.204 126 K C 2.094 178.689 176.600 -0.008 0.000 1.051 126 K CA 0.844 57.127 56.287 -0.005 0.000 0.949 126 K CB -0.046 32.451 32.500 -0.005 0.000 0.726 126 K HN 0.211 nan 8.250 nan 0.000 0.443 127 L N 1.063 122.279 121.223 -0.012 0.000 2.265 127 L HA -0.199 4.141 4.340 -0.001 0.000 0.215 127 L C 2.298 179.160 176.870 -0.014 0.000 1.117 127 L CA 0.862 55.693 54.840 -0.015 0.000 0.782 127 L CB -0.406 41.639 42.059 -0.022 0.000 0.914 127 L HN 0.241 nan 8.230 nan 0.000 0.441 128 E N 1.174 121.367 120.200 -0.012 0.000 2.086 128 E HA -0.279 4.071 4.350 -0.001 0.000 0.205 128 E C 1.238 177.833 176.600 -0.009 0.000 1.027 128 E CA 2.116 58.510 56.400 -0.010 0.000 0.830 128 E CB -0.084 29.611 29.700 -0.008 0.000 0.751 128 E HN 0.458 nan 8.360 nan 0.000 0.456 129 D N -1.112 119.284 120.400 -0.007 0.000 2.342 129 D HA 0.097 4.736 4.640 -0.001 0.000 0.221 129 D C 1.307 177.603 176.300 -0.006 0.000 1.101 129 D CA 0.074 54.070 54.000 -0.006 0.000 0.837 129 D CB 0.543 41.340 40.800 -0.005 0.000 0.938 129 D HN 0.282 nan 8.370 nan 0.000 0.508 130 L N -0.333 120.886 121.223 -0.008 0.000 2.519 130 L HA 0.182 4.522 4.340 -0.001 0.000 0.194 130 L C 0.267 177.131 176.870 -0.009 0.000 1.072 130 L CA 0.398 55.233 54.840 -0.007 0.000 0.845 130 L CB 0.763 42.818 42.059 -0.008 0.000 1.138 130 L HN -0.185 nan 8.230 nan 0.000 0.487 131 D N -0.475 119.918 120.400 -0.011 0.000 2.354 131 D HA 0.184 4.824 4.640 -0.001 0.000 0.230 131 D C 0.427 176.716 176.300 -0.018 0.000 1.361 131 D CA -0.175 53.817 54.000 -0.013 0.000 0.992 131 D CB 1.256 42.048 40.800 -0.013 0.000 1.409 131 D HN -0.035 nan 8.370 nan 0.000 0.573 132 L N 2.232 123.446 121.223 -0.016 0.000 2.191 132 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 132 L C 2.149 179.004 176.870 -0.024 0.000 1.103 132 L CA 0.732 55.561 54.840 -0.019 0.000 0.769 132 L CB 0.009 42.060 42.059 -0.014 0.000 0.908 132 L HN 0.335 nan 8.230 nan 0.000 0.438 133 V N -1.315 118.585 119.914 -0.022 0.000 2.323 133 V HA -0.207 3.913 4.120 -0.001 0.000 0.244 133 V C 2.495 178.565 176.094 -0.040 0.000 1.041 133 V CA 1.800 64.084 62.300 -0.026 0.000 1.025 133 V CB -0.048 31.765 31.823 -0.018 0.000 0.656 133 V HN 0.349 nan 8.190 nan 0.000 0.451 134 S N -0.675 115.004 115.700 -0.036 0.000 2.382 134 S HA -0.276 4.193 4.470 -0.001 0.000 0.228 134 S C 1.962 176.521 174.600 -0.069 0.000 1.027 134 S CA 1.748 59.919 58.200 -0.048 0.000 0.991 134 S CB -0.310 62.870 63.200 -0.032 0.000 0.823 134 S HN 0.669 nan 8.310 nan 0.000 0.469 135 Q N 1.036 120.804 119.800 -0.054 0.000 2.050 135 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 135 Q C 1.772 177.726 176.000 -0.077 0.000 0.980 135 Q CA 1.899 57.668 55.803 -0.057 0.000 0.840 135 Q CB -0.298 28.418 28.738 -0.037 0.000 0.898 135 Q HN 0.493 nan 8.270 nan 0.000 0.424 136 D N 0.124 120.483 120.400 -0.069 0.000 2.182 136 D HA -0.192 4.447 4.640 -0.001 0.000 0.201 136 D C 1.993 178.217 176.300 -0.126 0.000 0.986 136 D CA 0.959 54.915 54.000 -0.073 0.000 0.847 136 D CB -0.216 40.553 40.800 -0.051 0.000 0.942 136 D HN 0.329 nan 8.370 nan 0.000 0.467 137 L N -0.160 120.960 121.223 -0.170 0.000 1.994 137 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 137 L C 2.264 178.785 176.870 -0.582 0.000 1.071 137 L CA 1.094 55.744 54.840 -0.316 0.000 0.745 137 L CB -0.205 41.703 42.059 -0.251 0.000 0.892 137 L HN 0.216 nan 8.230 nan 0.000 0.431 138 L N -0.583 120.410 121.223 -0.383 0.000 2.093 138 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 138 L C 2.503 179.278 176.870 -0.157 0.000 1.085 138 L CA 1.052 55.715 54.840 -0.295 0.000 0.755 138 L CB -0.398 41.591 42.059 -0.117 0.000 0.904 138 L HN 0.286 nan 8.230 nan 0.000 0.435 139 I N 0.213 120.713 120.570 -0.116 0.000 2.335 139 I HA -0.286 3.884 4.170 -0.001 0.000 0.251 139 I C 2.757 178.852 176.117 -0.036 0.000 1.129 139 I CA 1.144 62.413 61.300 -0.051 0.000 1.402 139 I CB -0.344 37.632 38.000 -0.041 0.000 1.069 139 I HN 0.217 nan 8.210 nan 0.000 0.424 140 A N -0.094 122.676 122.820 -0.084 0.000 1.897 140 A HA -0.193 4.126 4.320 -0.001 0.000 0.215 140 A C 2.083 179.683 177.584 0.027 0.000 1.181 140 A CA 1.297 53.318 52.037 -0.026 0.000 0.620 140 A CB -0.952 18.022 19.000 -0.042 0.000 0.821 140 A HN 0.446 nan 8.150 nan 0.000 0.443 141 H N -0.565 118.354 119.070 -0.252 0.000 2.293 141 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 141 H C 2.624 177.929 175.328 -0.039 0.000 1.082 141 H CA 0.672 56.474 56.048 -0.410 0.000 1.308 141 H CB -0.049 29.386 29.762 -0.545 0.000 1.375 141 H HN 0.547 nan 8.280 nan 0.000 0.495 142 A N 1.147 124.050 122.820 0.139 0.000 1.915 142 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 142 A C 2.698 180.372 177.584 0.151 0.000 1.198 142 A CA 2.000 54.120 52.037 0.140 0.000 0.647 142 A CB -1.555 17.496 19.000 0.084 0.000 0.825 142 A HN 0.561 nan 8.150 nan 0.000 0.456 143 G N -0.976 107.898 108.800 0.123 0.000 2.469 143 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 143 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 143 G C 1.439 176.444 174.900 0.175 0.000 1.150 143 G CA 1.167 46.340 45.100 0.122 0.000 0.763 143 G HN 0.542 nan 8.290 nan 0.000 0.561 144 E N 0.063 120.399 120.200 0.226 0.000 2.076 144 E HA 0.001 4.351 4.350 -0.001 0.000 0.190 144 E C 2.714 179.506 176.600 0.320 0.000 0.979 144 E CA 0.226 56.792 56.400 0.276 0.000 0.807 144 E CB -0.300 29.595 29.700 0.325 0.000 0.761 144 E HN 0.239 nan 8.360 nan 0.000 0.454 145 L N 1.334 122.762 121.223 0.341 0.000 2.046 145 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 145 L C 2.097 179.211 176.870 0.406 0.000 1.077 145 L CA 1.630 56.738 54.840 0.445 0.000 0.747 145 L CB -1.166 41.133 42.059 0.399 0.000 0.896 145 L HN 0.168 nan 8.230 nan 0.000 0.432 146 E N -0.569 119.797 120.200 0.277 0.000 2.107 146 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 146 E C 2.154 178.857 176.600 0.170 0.000 0.982 146 E CA 0.670 57.191 56.400 0.202 0.000 0.809 146 E CB 0.008 29.788 29.700 0.133 0.000 0.756 146 E HN 0.368 nan 8.360 nan 0.000 0.459 147 K N 0.583 121.099 120.400 0.194 0.000 2.057 147 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 147 K C 1.958 178.698 176.600 0.234 0.000 1.049 147 K CA 1.127 57.528 56.287 0.190 0.000 0.931 147 K CB -0.166 32.486 32.500 0.254 0.000 0.714 147 K HN 0.069 nan 8.250 nan 0.000 0.440 148 F N 2.068 122.109 119.950 0.152 0.000 2.186 148 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 148 F C 2.446 178.181 175.800 -0.108 0.000 1.090 148 F CA 1.562 59.618 58.000 0.094 0.000 1.307 148 F CB -0.166 38.803 39.000 -0.051 0.000 1.019 148 F HN 0.165 nan 8.300 nan 0.000 0.489 149 Q N -1.025 118.700 119.800 -0.125 0.000 2.224 149 Q HA -0.255 4.085 4.340 -0.001 0.000 0.203 149 Q C 2.053 177.979 176.000 -0.123 0.000 0.970 149 Q CA 1.703 57.383 55.803 -0.205 0.000 0.865 149 Q CB -0.563 28.191 28.738 0.026 0.000 0.922 149 Q HN 0.652 nan 8.270 nan 0.000 0.445 150 W N 0.178 121.315 121.300 -0.273 0.000 2.409 150 W HA -0.140 4.521 4.660 0.000 0.000 0.299 150 W C 1.178 177.488 176.519 -0.349 0.000 1.203 150 W CA 1.073 58.224 57.345 -0.324 0.000 1.298 150 W CB -0.568 28.631 29.460 -0.435 0.000 1.127 150 W HN 0.116 nan 8.180 nan 0.000 0.528 151 F N 0.318 119.956 119.950 -0.519 0.000 2.216 151 F HA -0.176 4.351 4.527 -0.001 0.000 0.300 151 F C 2.332 177.861 175.800 -0.451 0.000 1.085 151 F CA 1.588 59.181 58.000 -0.679 0.000 1.326 151 F CB -1.316 37.377 39.000 -0.512 0.000 1.027 151 F HN -0.283 nan 8.300 nan 0.000 0.497 152 V N -0.071 119.626 119.914 -0.362 0.000 2.307 152 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 152 V C 2.409 178.426 176.094 -0.129 0.000 1.045 152 V CA 1.798 63.921 62.300 -0.295 0.000 1.024 152 V CB -0.594 31.011 31.823 -0.362 0.000 0.651 152 V HN 0.195 nan 8.190 nan 0.000 0.449 153 R N 0.229 120.643 120.500 -0.143 0.000 2.096 153 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 153 R C 2.383 178.626 176.300 -0.095 0.000 1.127 153 R CA 1.350 57.410 56.100 -0.068 0.000 0.968 153 R CB -0.597 29.702 30.300 -0.002 0.000 0.861 153 R HN 0.529 nan 8.270 nan 0.000 0.440 154 A N 0.147 122.806 122.820 -0.268 0.000 2.019 154 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 154 A C 1.500 178.972 177.584 -0.186 0.000 1.164 154 A CA 1.451 53.312 52.037 -0.294 0.000 0.644 154 A CB -0.520 18.113 19.000 -0.613 0.000 0.805 154 A HN 0.345 nan 8.150 nan 0.000 0.449 155 H N -0.615 118.349 119.070 -0.176 0.000 2.395 155 H HA 0.129 4.684 4.556 -0.001 0.000 0.299 155 H C 1.738 177.026 175.328 -0.067 0.000 1.070 155 H CA 1.494 57.475 56.048 -0.111 0.000 1.356 155 H CB -0.042 29.658 29.762 -0.104 0.000 1.401 155 H HN 0.396 nan 8.280 nan 0.000 0.524 156 L N 0.340 121.603 121.223 0.066 0.000 2.376 156 L HA -0.041 4.299 4.340 -0.001 0.000 0.219 156 L C 0.384 177.266 176.870 0.019 0.000 1.133 156 L CA 0.760 55.624 54.840 0.040 0.000 0.816 156 L CB -0.070 42.008 42.059 0.031 0.000 0.933 156 L HN 0.289 nan 8.230 nan 0.000 0.449 157 E N 1.266 121.467 120.200 0.002 0.000 2.261 157 E HA 0.102 4.451 4.350 -0.001 0.000 0.308 157 E C 0.670 177.266 176.600 -0.008 0.000 1.400 157 E CA -0.243 56.158 56.400 0.001 0.000 1.542 157 E CB 0.082 29.785 29.700 0.005 0.000 1.369 157 E HN 0.353 nan 8.360 nan 0.000 0.493 158 S N 0.000 115.699 115.700 -0.001 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 158 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 158 S CB 0.000 63.202 63.200 0.004 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517