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_B DATA FIRST_RESID 11 DATA SEQUENCE DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV HEMIDPQVEL DATA SEQUENCE VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD TVQAHLAALD DATA SEQUENCE LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW FVRAHLESAG 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 0.000 176.297 176.300 -0.005 0.000 2.045 11 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 11 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 12 K N 1.467 121.864 120.400 -0.005 0.000 2.101 12 K HA -0.272 4.047 4.320 -0.001 0.000 0.232 12 K C 1.316 177.913 176.600 -0.006 0.000 0.906 12 K CA 1.434 57.718 56.287 -0.005 0.000 1.044 12 K CB -0.548 31.949 32.500 -0.005 0.000 0.641 12 K HN 0.059 nan 8.250 nan 0.000 0.636 13 K N 0.440 120.836 120.400 -0.007 0.000 2.228 13 K HA 0.073 4.392 4.320 -0.001 0.000 0.202 13 K C 2.419 179.014 176.600 -0.009 0.000 1.051 13 K CA 0.707 56.990 56.287 -0.008 0.000 0.960 13 K CB -0.101 32.394 32.500 -0.008 0.000 0.743 13 K HN 0.442 nan 8.250 nan 0.000 0.458 14 A N 1.550 124.365 122.820 -0.008 0.000 1.948 14 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 14 A C 2.296 179.875 177.584 -0.008 0.000 1.177 14 A CA 2.237 54.270 52.037 -0.008 0.000 0.636 14 A CB -0.766 18.230 19.000 -0.006 0.000 0.815 14 A HN 0.288 nan 8.150 nan 0.000 0.449 15 S N -0.386 115.310 115.700 -0.008 0.000 2.359 15 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 15 S C 1.741 176.334 174.600 -0.010 0.000 1.035 15 S CA 1.738 59.933 58.200 -0.008 0.000 1.018 15 S CB -0.562 62.634 63.200 -0.007 0.000 0.876 15 S HN 0.614 nan 8.310 nan 0.000 0.448 16 D N 0.585 120.979 120.400 -0.011 0.000 2.117 16 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 16 D C 2.142 178.433 176.300 -0.015 0.000 0.987 16 D CA 1.353 55.346 54.000 -0.012 0.000 0.829 16 D CB -0.457 40.336 40.800 -0.011 0.000 0.961 16 D HN 0.348 nan 8.370 nan 0.000 0.460 17 V N 1.855 121.760 119.914 -0.015 0.000 2.295 17 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 17 V C 2.675 178.757 176.094 -0.019 0.000 1.049 17 V CA 1.704 63.993 62.300 -0.018 0.000 1.024 17 V CB -0.888 30.925 31.823 -0.017 0.000 0.648 17 V HN 0.156 nan 8.190 nan 0.000 0.447 18 A N 0.184 122.995 122.820 -0.015 0.000 1.948 18 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 18 A C 1.939 179.512 177.584 -0.018 0.000 1.177 18 A CA 2.284 54.313 52.037 -0.013 0.000 0.636 18 A CB -0.647 18.347 19.000 -0.009 0.000 0.815 18 A HN 0.562 nan 8.150 nan 0.000 0.449 19 D N -0.104 120.285 120.400 -0.019 0.000 2.097 19 D HA -0.082 4.558 4.640 -0.001 0.000 0.197 19 D C 1.943 178.225 176.300 -0.030 0.000 0.984 19 D CA 0.808 54.794 54.000 -0.023 0.000 0.826 19 D CB -0.422 40.366 40.800 -0.020 0.000 0.973 19 D HN 0.415 nan 8.370 nan 0.000 0.460 20 L N 0.321 121.526 121.223 -0.030 0.000 2.043 20 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 20 L C 2.462 179.301 176.870 -0.052 0.000 1.075 20 L CA 0.881 55.698 54.840 -0.038 0.000 0.752 20 L CB -0.318 41.721 42.059 -0.034 0.000 0.891 20 L HN 0.095 nan 8.230 nan 0.000 0.432 21 L N -0.970 120.226 121.223 -0.045 0.000 2.093 21 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 21 L C 2.621 179.454 176.870 -0.062 0.000 1.085 21 L CA 0.919 55.728 54.840 -0.052 0.000 0.755 21 L CB -0.443 41.601 42.059 -0.025 0.000 0.904 21 L HN 0.305 nan 8.230 nan 0.000 0.435 22 Q N 0.804 120.576 119.800 -0.046 0.000 2.096 22 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 22 Q C 2.033 177.990 176.000 -0.071 0.000 0.982 22 Q CA 1.788 57.564 55.803 -0.046 0.000 0.850 22 Q CB 0.015 28.733 28.738 -0.034 0.000 0.901 22 Q HN 0.135 nan 8.270 nan 0.000 0.422 23 K N -0.084 120.272 120.400 -0.075 0.000 2.009 23 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 23 K C 2.087 178.604 176.600 -0.137 0.000 1.049 23 K CA 1.729 57.964 56.287 -0.086 0.000 0.929 23 K CB -0.431 32.029 32.500 -0.067 0.000 0.714 23 K HN 0.229 nan 8.250 nan 0.000 0.440 24 Q N 0.479 120.167 119.800 -0.187 0.000 2.096 24 Q HA -0.086 4.253 4.340 -0.001 0.000 0.204 24 Q C 1.901 177.613 176.000 -0.480 0.000 0.982 24 Q CA 1.373 56.946 55.803 -0.383 0.000 0.850 24 Q CB -0.290 28.222 28.738 -0.377 0.000 0.901 24 Q HN 0.335 nan 8.270 nan 0.000 0.422 25 L N -0.415 120.672 121.223 -0.227 0.000 2.012 25 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 25 L C 1.974 178.814 176.870 -0.050 0.000 1.073 25 L CA 2.002 56.797 54.840 -0.076 0.000 0.748 25 L CB -0.457 41.596 42.059 -0.009 0.000 0.891 25 L HN 0.287 nan 8.230 nan 0.000 0.431 26 S N -1.046 114.600 115.700 -0.090 0.000 2.383 26 S HA -0.159 4.310 4.470 -0.001 0.000 0.227 26 S C 1.766 176.291 174.600 -0.124 0.000 1.026 26 S CA 1.641 59.780 58.200 -0.103 0.000 0.981 26 S CB -0.263 62.867 63.200 -0.118 0.000 0.818 26 S HN 0.512 nan 8.310 nan 0.000 0.472 27 T N 1.206 115.697 114.554 -0.106 0.000 2.746 27 T HA -0.048 4.302 4.350 -0.001 0.000 0.267 27 T C 1.404 176.215 174.700 0.185 0.000 1.039 27 T CA 1.119 63.229 62.100 0.017 0.000 1.142 27 T CB -0.397 68.496 68.868 0.041 0.000 0.866 27 T HN 0.531 nan 8.240 nan 0.000 0.444 28 Y N 1.520 121.852 120.300 0.052 0.000 2.163 28 Y HA -0.152 4.398 4.550 -0.001 0.000 0.288 28 Y C 2.798 178.671 175.900 -0.044 0.000 1.136 28 Y CA 0.297 58.435 58.100 0.064 0.000 1.147 28 Y CB -0.174 38.355 38.460 0.114 0.000 0.987 28 Y HN 0.156 nan 8.280 nan 0.000 0.509 29 N N 0.430 119.158 118.700 0.047 0.000 2.069 29 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 29 N C 1.430 176.651 175.510 -0.483 0.000 1.031 29 N CA 1.640 54.500 53.050 -0.316 0.000 0.852 29 N CB -0.765 37.642 38.487 -0.133 0.000 1.018 29 N HN 0.337 nan 8.380 nan 0.000 0.423 30 D N 0.404 120.640 120.400 -0.273 0.000 2.144 30 D HA -0.108 4.532 4.640 -0.001 0.000 0.199 30 D C 1.912 178.196 176.300 -0.027 0.000 0.984 30 D CA 0.313 54.127 54.000 -0.310 0.000 0.834 30 D CB -0.140 40.239 40.800 -0.702 0.000 0.955 30 D HN 0.076 nan 8.370 nan 0.000 0.465 31 L N 0.643 121.972 121.223 0.176 0.000 2.027 31 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 31 L C 2.198 179.104 176.870 0.060 0.000 1.074 31 L CA 2.281 57.286 54.840 0.275 0.000 0.745 31 L CB -1.320 40.874 42.059 0.224 0.000 0.898 31 L HN 0.291 nan 8.230 nan 0.000 0.433 32 H N -2.309 116.770 119.070 0.015 0.000 2.495 32 H HA -0.015 4.540 4.556 -0.001 0.000 0.287 32 H C 1.939 177.204 175.328 -0.106 0.000 1.033 32 H CA 1.394 57.392 56.048 -0.083 0.000 1.307 32 H CB -0.809 28.888 29.762 -0.109 0.000 1.401 32 H HN 0.360 nan 8.280 nan 0.000 0.555 33 L N 0.269 121.380 121.223 -0.187 0.000 2.005 33 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 33 L C 2.442 179.252 176.870 -0.100 0.000 1.072 33 L CA 1.785 56.565 54.840 -0.101 0.000 0.744 33 L CB -0.658 41.320 42.059 -0.135 0.000 0.895 33 L HN 0.367 nan 8.230 nan 0.000 0.433 34 T N 0.264 114.788 114.554 -0.051 0.000 2.652 34 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 34 T C 1.921 176.506 174.700 -0.191 0.000 1.039 34 T CA 1.093 63.147 62.100 -0.077 0.000 1.153 34 T CB -0.253 68.656 68.868 0.069 0.000 0.863 34 T HN 0.011 nan 8.240 nan 0.000 0.428 35 L N 1.017 122.156 121.223 -0.140 0.000 2.021 35 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 35 L C 2.423 179.125 176.870 -0.280 0.000 1.074 35 L CA 1.863 56.607 54.840 -0.160 0.000 0.760 35 L CB -1.135 40.851 42.059 -0.122 0.000 0.889 35 L HN 0.146 nan 8.230 nan 0.000 0.433 36 K N -1.320 118.842 120.400 -0.398 0.000 2.057 36 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 36 K C 2.225 178.157 176.600 -1.113 0.000 1.049 36 K CA 1.338 57.122 56.287 -0.839 0.000 0.931 36 K CB -0.375 31.572 32.500 -0.923 0.000 0.714 36 K HN 0.437 nan 8.250 nan 0.000 0.440 37 H N -0.319 118.328 119.070 -0.705 0.000 2.319 37 H HA -0.120 4.436 4.556 -0.001 0.000 0.297 37 H C 1.755 176.937 175.328 -0.242 0.000 1.097 37 H CA 2.311 58.157 56.048 -0.336 0.000 1.285 37 H CB -0.180 29.514 29.762 -0.113 0.000 1.368 37 H HN 0.052 nan 8.280 nan 0.000 0.495 38 V N -0.861 118.854 119.914 -0.331 0.000 2.548 38 V HA -0.167 3.953 4.120 -0.001 0.000 0.249 38 V C 2.274 178.139 176.094 -0.381 0.000 1.055 38 V CA 2.372 64.386 62.300 -0.476 0.000 1.065 38 V CB -0.941 30.628 31.823 -0.424 0.000 0.681 38 V HN 0.655 nan 8.190 nan 0.000 0.462 39 H N -0.935 117.867 119.070 -0.446 0.000 2.352 39 H HA -0.196 4.360 4.556 -0.001 0.000 0.299 39 H C 1.964 177.132 175.328 -0.266 0.000 1.097 39 H CA 2.717 58.501 56.048 -0.440 0.000 1.311 39 H CB -0.141 29.274 29.762 -0.578 0.000 1.377 39 H HN 0.580 nan 8.280 nan 0.000 0.504 40 W N 0.262 121.545 121.300 -0.028 0.000 2.518 40 W HA 0.043 4.702 4.660 -0.001 0.000 0.273 40 W C 1.098 177.551 176.519 -0.110 0.000 1.247 40 W CA 0.576 57.898 57.345 -0.039 0.000 1.288 40 W CB -0.666 28.742 29.460 -0.086 0.000 1.107 40 W HN 0.350 nan 8.180 nan 0.000 0.586 41 N N -0.522 118.165 118.700 -0.023 0.000 2.236 41 N HA 0.027 4.767 4.740 -0.001 0.000 0.196 41 N C -0.074 175.433 175.510 -0.004 0.000 1.114 41 N CA 0.041 53.070 53.050 -0.035 0.000 0.859 41 N CB 0.580 39.031 38.487 -0.060 0.000 0.982 41 N HN -0.245 nan 8.380 nan 0.000 0.493 42 V N 0.112 119.981 119.914 -0.076 0.000 2.461 42 V HA 0.556 4.675 4.120 -0.001 0.000 0.275 42 V C 0.556 176.604 176.094 -0.077 0.000 1.047 42 V CA -0.941 61.375 62.300 0.027 0.000 0.955 42 V CB 0.508 32.364 31.823 0.054 0.000 0.988 42 V HN -0.056 nan 8.190 nan 0.000 0.471 43 V N 1.255 121.134 119.914 -0.058 0.000 3.155 43 V HA 1.151 5.271 4.120 -0.001 0.000 0.313 43 V C 0.360 176.431 176.094 -0.037 0.000 1.162 43 V CA -0.185 61.978 62.300 -0.228 0.000 1.048 43 V CB 1.063 32.794 31.823 -0.154 0.000 1.092 43 V HN 2.299 nan 8.190 nan 0.000 0.447 44 G N 0.551 109.345 108.800 -0.009 0.000 2.541 44 G HA2 0.053 4.013 3.960 -0.001 0.000 0.686 44 G HA3 0.053 4.013 3.960 -0.001 0.000 0.686 44 G C -2.162 172.876 174.900 0.231 0.000 1.286 44 G CA -0.080 45.081 45.100 0.101 0.000 0.894 44 G HN 0.769 nan 8.290 nan 0.000 0.575 45 P HA -0.101 nan 4.420 nan 0.000 0.213 45 P C 1.075 178.413 177.300 0.062 0.000 1.176 45 P CA 1.702 64.861 63.100 0.099 0.000 0.919 45 P CB -0.005 31.725 31.700 0.050 0.000 0.791 46 N N -0.614 118.119 118.700 0.055 0.000 2.466 46 N HA 0.061 4.800 4.740 -0.001 0.000 0.251 46 N C 0.721 176.230 175.510 -0.002 0.000 1.164 46 N CA -0.047 53.000 53.050 -0.005 0.000 0.888 46 N CB -0.417 38.088 38.487 0.030 0.000 1.177 46 N HN 0.312 nan 8.380 nan 0.000 0.498 47 F N -0.815 119.079 119.950 -0.092 0.000 2.615 47 F HA 0.207 4.734 4.527 -0.001 0.000 0.297 47 F C 1.482 177.116 175.800 -0.277 0.000 1.124 47 F CA 0.017 57.928 58.000 -0.150 0.000 1.451 47 F CB -0.057 38.848 39.000 -0.157 0.000 1.103 47 F HN -0.159 nan 8.300 nan 0.000 0.569 48 I N 1.943 121.949 120.570 -0.940 0.000 2.353 48 I HA -0.010 4.159 4.170 -0.001 0.000 0.248 48 I C 2.778 178.716 176.117 -0.298 0.000 1.119 48 I CA 1.365 62.202 61.300 -0.772 0.000 1.417 48 I CB -1.346 36.259 38.000 -0.659 0.000 1.078 48 I HN 0.316 nan 8.210 nan 0.000 0.421 49 G N -0.247 108.435 108.800 -0.197 0.000 2.422 49 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.218 49 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.218 49 G C 1.728 176.618 174.900 -0.016 0.000 1.146 49 G CA 1.062 46.118 45.100 -0.072 0.000 0.769 49 G HN 0.299 nan 8.290 nan 0.000 0.547 50 V N 0.381 120.280 119.914 -0.024 0.000 2.358 50 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 50 V C 2.486 178.609 176.094 0.049 0.000 1.047 50 V CA 1.928 64.210 62.300 -0.030 0.000 1.035 50 V CB -0.697 31.110 31.823 -0.026 0.000 0.658 50 V HN 0.352 nan 8.190 nan 0.000 0.452 51 H N 0.385 119.354 119.070 -0.168 0.000 2.290 51 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 51 H C 2.344 177.660 175.328 -0.020 0.000 1.087 51 H CA 2.005 57.897 56.048 -0.259 0.000 1.291 51 H CB -0.312 29.293 29.762 -0.262 0.000 1.369 51 H HN 0.414 nan 8.280 nan 0.000 0.492 52 E N -0.006 120.259 120.200 0.108 0.000 2.097 52 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 52 E C 2.354 178.996 176.600 0.070 0.000 1.000 52 E CA 1.519 57.957 56.400 0.063 0.000 0.804 52 E CB -0.175 29.520 29.700 -0.009 0.000 0.740 52 E HN 0.417 nan 8.360 nan 0.000 0.454 53 M N -0.486 119.154 119.600 0.066 0.000 2.156 53 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 53 M C 1.841 178.320 176.300 0.297 0.000 1.067 53 M CA 1.345 56.718 55.300 0.122 0.000 1.131 53 M CB 0.039 32.658 32.600 0.031 0.000 1.368 53 M HN 0.125 nan 8.290 nan 0.000 0.416 54 I N 0.456 121.169 120.570 0.239 0.000 2.202 54 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 54 I C 1.816 177.993 176.117 0.099 0.000 1.091 54 I CA 1.083 62.516 61.300 0.221 0.000 1.368 54 I CB -0.684 37.406 38.000 0.151 0.000 1.058 54 I HN 0.266 nan 8.210 nan 0.000 0.410 55 D N 1.247 121.721 120.400 0.122 0.000 2.160 55 D HA -0.201 4.439 4.640 -0.001 0.000 0.189 55 D C -0.482 175.809 176.300 -0.016 0.000 1.003 55 D CA 1.972 55.998 54.000 0.043 0.000 0.846 55 D CB -1.910 38.939 40.800 0.082 0.000 0.949 55 D HN 0.295 nan 8.370 nan 0.000 0.446 56 P HA -0.151 nan 4.420 nan 0.000 0.217 56 P C 1.552 178.799 177.300 -0.089 0.000 1.150 56 P CA 1.607 64.698 63.100 -0.015 0.000 0.832 56 P CB 0.086 31.813 31.700 0.046 0.000 0.787 57 Q N 0.486 120.224 119.800 -0.104 0.000 2.124 57 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 57 Q C 2.123 177.925 176.000 -0.330 0.000 0.977 57 Q CA 1.381 56.992 55.803 -0.320 0.000 0.850 57 Q CB -1.255 27.005 28.738 -0.796 0.000 0.901 57 Q HN -0.026 nan 8.270 nan 0.000 0.429 58 V N 0.729 120.498 119.914 -0.241 0.000 2.407 58 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 58 V C 2.244 178.183 176.094 -0.258 0.000 1.055 58 V CA 2.216 64.385 62.300 -0.219 0.000 1.049 58 V CB -0.553 31.157 31.823 -0.189 0.000 0.662 58 V HN 0.536 nan 8.190 nan 0.000 0.455 59 E N -0.508 119.550 120.200 -0.236 0.000 2.076 59 E HA -0.189 4.161 4.350 -0.001 0.000 0.190 59 E C 2.181 178.581 176.600 -0.334 0.000 0.979 59 E CA 0.791 57.046 56.400 -0.241 0.000 0.807 59 E CB -0.052 29.548 29.700 -0.166 0.000 0.761 59 E HN 0.375 nan 8.360 nan 0.000 0.454 60 L N 0.588 121.566 121.223 -0.408 0.000 1.994 60 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 60 L C 2.389 178.610 176.870 -1.081 0.000 1.071 60 L CA 1.377 55.798 54.840 -0.698 0.000 0.745 60 L CB -0.748 40.942 42.059 -0.614 0.000 0.892 60 L HN 0.094 nan 8.230 nan 0.000 0.431 61 V N -0.579 118.871 119.914 -0.773 0.000 2.343 61 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 61 V C 2.686 178.548 176.094 -0.386 0.000 1.051 61 V CA 1.786 63.708 62.300 -0.630 0.000 1.036 61 V CB -0.619 31.014 31.823 -0.316 0.000 0.654 61 V HN 0.424 nan 8.190 nan 0.000 0.451 62 R N 0.038 120.333 120.500 -0.342 0.000 2.081 62 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 62 R C 2.446 178.630 176.300 -0.193 0.000 1.131 62 R CA 1.519 57.424 56.100 -0.324 0.000 0.960 62 R CB -0.759 29.273 30.300 -0.446 0.000 0.856 62 R HN 0.598 nan 8.270 nan 0.000 0.436 63 G N -0.421 108.231 108.800 -0.247 0.000 2.422 63 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 63 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 63 G C 0.845 175.752 174.900 0.013 0.000 1.140 63 G CA 0.385 45.410 45.100 -0.125 0.000 0.775 63 G HN 0.234 nan 8.290 nan 0.000 0.545 64 Y N 1.265 121.404 120.300 -0.268 0.000 2.293 64 Y HA 0.125 4.674 4.550 -0.001 0.000 0.291 64 Y C 2.996 178.918 175.900 0.037 0.000 1.137 64 Y CA -0.109 57.778 58.100 -0.354 0.000 1.202 64 Y CB -0.931 36.830 38.460 -1.165 0.000 0.990 64 Y HN 0.268 nan 8.280 nan 0.000 0.537 65 A N 0.103 123.051 122.820 0.213 0.000 1.898 65 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 65 A C 1.972 179.684 177.584 0.214 0.000 1.181 65 A CA 1.867 54.096 52.037 0.320 0.000 0.620 65 A CB -0.621 18.541 19.000 0.270 0.000 0.819 65 A HN 0.285 nan 8.150 nan 0.000 0.442 66 D N -0.242 120.241 120.400 0.138 0.000 2.097 66 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 66 D C 1.954 178.332 176.300 0.129 0.000 0.989 66 D CA 1.529 55.591 54.000 0.104 0.000 0.827 66 D CB -0.381 40.456 40.800 0.061 0.000 0.966 66 D HN 0.632 nan 8.370 nan 0.000 0.456 67 E N 0.083 120.387 120.200 0.173 0.000 2.023 67 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 67 E C 2.296 179.000 176.600 0.175 0.000 1.003 67 E CA 0.965 57.475 56.400 0.183 0.000 0.809 67 E CB -0.095 29.767 29.700 0.269 0.000 0.755 67 E HN 0.007 nan 8.360 nan 0.000 0.449 68 V N 1.263 121.330 119.914 0.255 0.000 2.282 68 V HA -0.340 3.779 4.120 -0.001 0.000 0.249 68 V C 2.258 178.421 176.094 0.116 0.000 1.057 68 V CA 2.015 64.431 62.300 0.195 0.000 1.032 68 V CB -0.821 31.160 31.823 0.263 0.000 0.645 68 V HN 0.387 nan 8.190 nan 0.000 0.447 69 A N -0.439 122.454 122.820 0.122 0.000 1.877 69 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 69 A C 2.147 179.767 177.584 0.060 0.000 1.186 69 A CA 1.744 53.829 52.037 0.079 0.000 0.620 69 A CB -0.483 18.565 19.000 0.081 0.000 0.822 69 A HN 0.631 nan 8.150 nan 0.000 0.443 70 E N -0.985 119.254 120.200 0.065 0.000 2.268 70 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 70 E C 2.121 178.744 176.600 0.039 0.000 0.995 70 E CA 0.988 57.417 56.400 0.048 0.000 0.836 70 E CB -0.094 29.636 29.700 0.050 0.000 0.763 70 E HN 0.435 nan 8.360 nan 0.000 0.491 71 R N 1.263 121.789 120.500 0.044 0.000 2.119 71 R HA 0.014 4.353 4.340 -0.001 0.000 0.222 71 R C 1.948 178.259 176.300 0.019 0.000 1.088 71 R CA 0.771 56.888 56.100 0.028 0.000 0.984 71 R CB -0.298 30.018 30.300 0.027 0.000 0.884 71 R HN 0.131 nan 8.270 nan 0.000 0.447 72 I N 0.182 120.766 120.570 0.022 0.000 2.202 72 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 72 I C 2.221 178.345 176.117 0.011 0.000 1.091 72 I CA 1.383 62.690 61.300 0.012 0.000 1.368 72 I CB -0.445 37.562 38.000 0.012 0.000 1.058 72 I HN 0.249 nan 8.210 nan 0.000 0.410 73 A N 0.348 123.178 122.820 0.016 0.000 1.902 73 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 73 A C 2.358 179.949 177.584 0.011 0.000 1.181 73 A CA 2.430 54.475 52.037 0.013 0.000 0.623 73 A CB -1.117 17.893 19.000 0.017 0.000 0.818 73 A HN 0.392 nan 8.150 nan 0.000 0.443 74 T N 0.464 115.025 114.554 0.013 0.000 2.833 74 T HA -0.067 4.282 4.350 -0.001 0.000 0.269 74 T C 1.680 176.384 174.700 0.006 0.000 1.054 74 T CA 1.380 63.486 62.100 0.010 0.000 1.135 74 T CB -0.331 68.544 68.868 0.011 0.000 0.869 74 T HN 0.382 nan 8.240 nan 0.000 0.466 75 L N -0.177 121.049 121.223 0.004 0.000 2.217 75 L HA 0.165 4.505 4.340 -0.001 0.000 0.211 75 L C 2.235 179.105 176.870 0.001 0.000 1.107 75 L CA 1.029 55.870 54.840 0.001 0.000 0.783 75 L CB -0.259 41.799 42.059 -0.001 0.000 0.919 75 L HN 0.554 nan 8.230 nan 0.000 0.442 76 G N -0.875 107.926 108.800 0.002 0.000 2.367 76 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.181 76 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.181 76 G C 0.144 175.044 174.900 0.001 0.000 1.000 76 G CA -0.125 44.976 45.100 0.001 0.000 0.693 76 G HN 0.135 nan 8.290 nan 0.000 0.480 77 K N 1.453 121.854 120.400 0.001 0.000 2.177 77 K HA 0.770 5.089 4.320 -0.001 0.000 0.238 77 K C 0.112 176.713 176.600 0.002 0.000 1.015 77 K CA -0.237 56.050 56.287 -0.000 0.000 0.922 77 K CB 1.346 33.844 32.500 -0.003 0.000 1.127 77 K HN 0.273 nan 8.250 nan 0.000 0.469 78 S N 2.589 118.289 115.700 0.001 0.000 2.422 78 S HA 0.497 4.966 4.470 -0.001 0.000 0.308 78 S C -2.445 172.157 174.600 0.003 0.000 1.097 78 S CA -1.540 56.662 58.200 0.003 0.000 1.099 78 S CB 0.450 63.651 63.200 0.002 0.000 0.976 78 S HN 0.484 nan 8.310 nan 0.000 0.471 79 P HA 0.387 nan 4.420 nan 0.000 0.278 79 P C -1.329 175.976 177.300 0.008 0.000 1.238 79 P CA -0.676 62.430 63.100 0.009 0.000 0.794 79 P CB 0.656 32.368 31.700 0.021 0.000 0.955 80 K N 1.112 121.514 120.400 0.002 0.000 2.358 80 K HA 0.567 4.886 4.320 -0.001 0.000 0.260 80 K C 0.945 177.546 176.600 0.001 0.000 0.956 80 K CA -0.377 55.910 56.287 -0.001 0.000 0.834 80 K CB 1.330 33.824 32.500 -0.011 0.000 1.102 80 K HN 0.553 nan 8.250 nan 0.000 0.431 81 G N 1.175 109.981 108.800 0.009 0.000 3.228 81 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.245 81 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.245 81 G C 0.112 175.016 174.900 0.006 0.000 1.051 81 G CA -0.274 44.836 45.100 0.016 0.000 0.809 81 G HN 0.614 nan 8.290 nan 0.000 0.531 82 T N -1.001 113.552 114.554 -0.003 0.000 2.860 82 T HA 0.290 4.639 4.350 -0.001 0.000 0.299 82 T C -1.284 173.402 174.700 -0.023 0.000 1.045 82 T CA -1.010 61.086 62.100 -0.007 0.000 1.071 82 T CB 1.848 70.712 68.868 -0.007 0.000 0.985 82 T HN -0.176 nan 8.240 nan 0.000 0.537 83 P HA -0.032 nan 4.420 nan 0.000 0.216 83 P C 1.833 179.103 177.300 -0.050 0.000 1.150 83 P CA 1.353 64.429 63.100 -0.039 0.000 0.843 83 P CB -0.415 31.270 31.700 -0.024 0.000 0.787 84 G N 0.186 108.964 108.800 -0.038 0.000 2.421 84 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 84 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 84 G C 1.675 176.544 174.900 -0.051 0.000 1.171 84 G CA 0.975 46.050 45.100 -0.040 0.000 0.775 84 G HN 0.330 nan 8.290 nan 0.000 0.543 85 A N 0.549 123.342 122.820 -0.046 0.000 1.972 85 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 85 A C 2.391 179.929 177.584 -0.077 0.000 1.169 85 A CA 1.235 53.241 52.037 -0.052 0.000 0.635 85 A CB -0.325 18.652 19.000 -0.039 0.000 0.810 85 A HN 0.412 nan 8.150 nan 0.000 0.446 86 I N -0.125 120.390 120.570 -0.092 0.000 2.226 86 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 86 I C 2.383 178.398 176.117 -0.170 0.000 1.100 86 I CA 1.693 62.908 61.300 -0.141 0.000 1.374 86 I CB -0.341 37.564 38.000 -0.158 0.000 1.057 86 I HN 0.587 nan 8.210 nan 0.000 0.413 87 I N -0.557 119.930 120.570 -0.138 0.000 2.500 87 I HA -0.123 4.047 4.170 -0.001 0.000 0.252 87 I C 2.297 178.349 176.117 -0.109 0.000 1.142 87 I CA 1.415 62.632 61.300 -0.138 0.000 1.451 87 I CB -0.553 37.384 38.000 -0.104 0.000 1.093 87 I HN -0.087 nan 8.210 nan 0.000 0.430 88 K N 1.685 122.035 120.400 -0.084 0.000 1.985 88 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 88 K C 1.766 178.324 176.600 -0.070 0.000 1.047 88 K CA 2.241 58.489 56.287 -0.065 0.000 0.932 88 K CB -0.707 31.762 32.500 -0.051 0.000 0.716 88 K HN 0.451 nan 8.250 nan 0.000 0.439 89 D N 0.696 121.047 120.400 -0.081 0.000 2.144 89 D HA -0.139 4.501 4.640 -0.001 0.000 0.200 89 D C 0.396 176.637 176.300 -0.098 0.000 0.978 89 D CA 0.618 54.569 54.000 -0.081 0.000 0.833 89 D CB -0.387 40.362 40.800 -0.085 0.000 0.961 89 D HN 0.372 nan 8.370 nan 0.000 0.470 90 R N 0.869 121.280 120.500 -0.148 0.000 2.587 90 R HA -0.064 4.276 4.340 -0.001 0.000 0.268 90 R C 0.057 176.289 176.300 -0.115 0.000 0.978 90 R CA 0.978 56.956 56.100 -0.203 0.000 1.097 90 R CB 0.438 30.558 30.300 -0.299 0.000 0.917 90 R HN -0.136 nan 8.270 nan 0.000 0.414 91 T N 2.264 116.777 114.554 -0.069 0.000 3.115 91 T HA -0.000 4.349 4.350 -0.001 0.000 0.256 91 T C -0.586 174.168 174.700 0.089 0.000 0.970 91 T CA 0.129 62.239 62.100 0.017 0.000 1.010 91 T CB -0.096 68.805 68.868 0.055 0.000 1.151 91 T HN 0.762 nan 8.240 nan 0.000 0.479 92 W N 5.932 127.227 121.300 -0.008 0.000 2.605 92 W HA 0.395 5.054 4.660 -0.001 0.000 0.327 92 W C 0.328 176.850 176.519 0.006 0.000 1.332 92 W CA -1.543 55.804 57.345 0.004 0.000 1.403 92 W CB -0.681 28.785 29.460 0.010 0.000 1.452 92 W HN 0.411 nan 8.180 nan 0.000 0.503 93 D N 2.112 122.623 120.400 0.184 0.000 1.706 93 D HA -0.340 4.299 4.640 -0.001 0.000 0.586 93 D C -0.203 176.093 176.300 -0.007 0.000 1.162 93 D CA 2.141 56.189 54.000 0.079 0.000 1.563 93 D CB -0.315 40.556 40.800 0.120 0.000 1.704 93 D HN 0.455 nan 8.370 nan 0.000 0.527 94 D N -2.266 118.195 120.400 0.103 0.000 2.738 94 D HA 0.096 4.736 4.640 -0.001 0.000 0.218 94 D C -1.439 174.984 176.300 0.204 0.000 1.345 94 D CA -0.577 53.472 54.000 0.082 0.000 0.943 94 D CB 0.398 41.197 40.800 -0.002 0.000 1.514 94 D HN 0.363 nan 8.370 nan 0.000 0.585 95 Y N 2.769 123.196 120.300 0.212 0.000 2.887 95 Y HA -0.108 4.441 4.550 -0.001 0.000 0.350 95 Y C 1.302 177.230 175.900 0.047 0.000 1.294 95 Y CA 1.201 59.401 58.100 0.166 0.000 1.622 95 Y CB 0.482 39.038 38.460 0.160 0.000 1.201 95 Y HN 0.286 nan 8.280 nan 0.000 0.546 96 S N 2.793 118.359 115.700 -0.224 0.000 2.593 96 S HA 0.257 4.727 4.470 -0.001 0.000 0.236 96 S C -0.304 174.213 174.600 -0.138 0.000 0.991 96 S CA -0.454 57.672 58.200 -0.122 0.000 0.963 96 S CB -0.232 62.923 63.200 -0.076 0.000 0.865 96 S HN 0.257 nan 8.310 nan 0.000 0.488 97 V N 2.372 122.094 119.914 -0.320 0.000 2.432 97 V HA 0.395 4.514 4.120 -0.001 0.000 0.275 97 V C 0.316 176.636 176.094 0.377 0.000 1.043 97 V CA -0.341 61.893 62.300 -0.111 0.000 0.925 97 V CB 1.153 32.774 31.823 -0.337 0.000 0.985 97 V HN 0.394 nan 8.190 nan 0.000 0.466 98 E N 2.683 123.055 120.200 0.287 0.000 3.491 98 E HA 0.419 4.769 4.350 -0.001 0.000 0.337 98 E C 0.049 176.855 176.600 0.343 0.000 0.545 98 E CA -1.133 55.508 56.400 0.402 0.000 2.130 98 E CB 0.362 30.220 29.700 0.263 0.000 2.087 98 E HN 0.492 nan 8.360 nan 0.000 0.434 99 R N 1.502 122.126 120.500 0.207 0.000 2.486 99 R HA -0.009 4.331 4.340 -0.001 0.000 0.303 99 R C -1.079 175.314 176.300 0.155 0.000 0.958 99 R CA 1.012 57.209 56.100 0.161 0.000 1.077 99 R CB -0.180 30.170 30.300 0.083 0.000 0.921 99 R HN 0.316 nan 8.270 nan 0.000 0.406 100 D N 0.478 121.007 120.400 0.214 0.000 2.769 100 D HA 0.144 4.783 4.640 -0.001 0.000 0.309 100 D C -0.896 175.493 176.300 0.148 0.000 1.315 100 D CA -0.118 53.933 54.000 0.085 0.000 0.780 100 D CB 1.084 41.792 40.800 -0.153 0.000 1.312 100 D HN 0.527 nan 8.370 nan 0.000 0.437 101 T N -1.931 112.664 114.554 0.069 0.000 2.788 101 T HA 0.346 4.695 4.350 -0.001 0.000 0.280 101 T C 1.557 176.346 174.700 0.149 0.000 0.984 101 T CA -0.389 61.767 62.100 0.093 0.000 0.972 101 T CB 0.596 69.491 68.868 0.044 0.000 1.039 101 T HN 0.069 nan 8.240 nan 0.000 0.530 102 V N 1.521 121.505 119.914 0.116 0.000 2.427 102 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 102 V C 2.946 179.075 176.094 0.059 0.000 1.051 102 V CA 1.542 63.897 62.300 0.091 0.000 1.048 102 V CB -0.873 30.979 31.823 0.048 0.000 0.666 102 V HN 0.752 nan 8.190 nan 0.000 0.456 103 Q N 0.391 120.218 119.800 0.045 0.000 2.020 103 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 103 Q C 2.444 178.456 176.000 0.020 0.000 0.982 103 Q CA 2.110 57.930 55.803 0.028 0.000 0.838 103 Q CB -1.095 27.655 28.738 0.020 0.000 0.899 103 Q HN 0.608 nan 8.270 nan 0.000 0.423 104 A N 1.428 124.244 122.820 -0.006 0.000 1.858 104 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 104 A C 2.006 179.569 177.584 -0.035 0.000 1.190 104 A CA 1.573 53.572 52.037 -0.063 0.000 0.617 104 A CB -0.828 18.082 19.000 -0.151 0.000 0.827 104 A HN 0.380 nan 8.150 nan 0.000 0.443 105 H N -1.090 118.041 119.070 0.102 0.000 2.389 105 H HA -0.056 4.499 4.556 -0.001 0.000 0.299 105 H C 2.018 177.431 175.328 0.142 0.000 1.081 105 H CA 1.638 57.801 56.048 0.192 0.000 1.345 105 H CB -0.222 29.646 29.762 0.176 0.000 1.393 105 H HN 0.318 nan 8.280 nan 0.000 0.520 106 L N 0.566 121.883 121.223 0.157 0.000 2.056 106 L HA -0.059 4.281 4.340 -0.001 0.000 0.207 106 L C 2.745 179.656 176.870 0.067 0.000 1.078 106 L CA 1.497 56.370 54.840 0.055 0.000 0.749 106 L CB -1.054 40.974 42.059 -0.051 0.000 0.901 106 L HN 0.167 nan 8.230 nan 0.000 0.433 107 A N -0.691 122.165 122.820 0.061 0.000 1.877 107 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 107 A C 2.492 180.118 177.584 0.070 0.000 1.186 107 A CA 1.902 53.967 52.037 0.047 0.000 0.620 107 A CB -0.933 18.080 19.000 0.022 0.000 0.822 107 A HN 0.393 nan 8.150 nan 0.000 0.443 108 A N -0.462 122.419 122.820 0.101 0.000 1.902 108 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 108 A C 2.195 179.920 177.584 0.234 0.000 1.181 108 A CA 1.487 53.603 52.037 0.131 0.000 0.623 108 A CB -0.592 18.467 19.000 0.099 0.000 0.818 108 A HN 0.469 nan 8.150 nan 0.000 0.443 109 L N -0.619 120.779 121.223 0.292 0.000 2.093 109 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 109 L C 2.412 179.424 176.870 0.237 0.000 1.085 109 L CA 1.631 56.633 54.840 0.271 0.000 0.755 109 L CB -0.477 41.718 42.059 0.227 0.000 0.904 109 L HN 0.439 nan 8.230 nan 0.000 0.435 110 D N 0.056 120.537 120.400 0.135 0.000 2.123 110 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 110 D C 2.112 178.486 176.300 0.123 0.000 0.992 110 D CA 1.175 55.239 54.000 0.107 0.000 0.833 110 D CB 0.094 40.928 40.800 0.056 0.000 0.954 110 D HN -0.001 nan 8.370 nan 0.000 0.455 111 L N 0.188 121.459 121.223 0.080 0.000 2.017 111 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 111 L C 2.681 179.531 176.870 -0.033 0.000 1.073 111 L CA 0.966 55.824 54.840 0.029 0.000 0.745 111 L CB -1.048 41.019 42.059 0.013 0.000 0.894 111 L HN 0.025 nan 8.230 nan 0.000 0.432 112 V N -1.451 118.414 119.914 -0.081 0.000 2.282 112 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 112 V C 2.304 178.199 176.094 -0.331 0.000 1.057 112 V CA 1.763 63.830 62.300 -0.390 0.000 1.032 112 V CB -0.791 30.751 31.823 -0.470 0.000 0.645 112 V HN 0.359 nan 8.190 nan 0.000 0.447 113 Y N 0.649 120.869 120.300 -0.133 0.000 2.352 113 Y HA -0.131 4.419 4.550 -0.001 0.000 0.292 113 Y C 2.521 178.414 175.900 -0.011 0.000 1.136 113 Y CA 1.232 59.311 58.100 -0.036 0.000 1.227 113 Y CB -0.531 37.967 38.460 0.064 0.000 0.991 113 Y HN 0.310 nan 8.280 nan 0.000 0.545 114 N N -0.275 118.479 118.700 0.089 0.000 2.069 114 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 114 N C 2.209 177.732 175.510 0.021 0.000 1.031 114 N CA 1.463 54.550 53.050 0.062 0.000 0.852 114 N CB -0.925 37.590 38.487 0.046 0.000 1.018 114 N HN 0.447 nan 8.380 nan 0.000 0.423 115 G N 0.821 109.604 108.800 -0.028 0.000 2.421 115 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 115 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 115 G C 1.751 176.645 174.900 -0.009 0.000 1.171 115 G CA 0.947 46.038 45.100 -0.015 0.000 0.775 115 G HN 0.198 nan 8.290 nan 0.000 0.543 116 V N 1.263 121.128 119.914 -0.082 0.000 2.287 116 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 116 V C 2.793 178.898 176.094 0.019 0.000 1.053 116 V CA 1.727 63.992 62.300 -0.059 0.000 1.027 116 V CB -0.450 31.219 31.823 -0.257 0.000 0.646 116 V HN 0.394 nan 8.190 nan 0.000 0.447 117 I N -0.222 120.374 120.570 0.044 0.000 2.202 117 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 117 I C 2.631 178.785 176.117 0.062 0.000 1.091 117 I CA 1.845 63.198 61.300 0.088 0.000 1.368 117 I CB -0.407 37.667 38.000 0.124 0.000 1.058 117 I HN 0.396 nan 8.210 nan 0.000 0.410 118 E N 1.168 121.397 120.200 0.048 0.000 2.085 118 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 118 E C 1.628 178.246 176.600 0.031 0.000 0.994 118 E CA 1.718 58.140 56.400 0.038 0.000 0.801 118 E CB 0.076 29.796 29.700 0.033 0.000 0.743 118 E HN 0.383 nan 8.360 nan 0.000 0.453 119 D N -0.421 119.997 120.400 0.031 0.000 2.178 119 D HA -0.111 4.529 4.640 -0.001 0.000 0.201 119 D C 1.852 178.162 176.300 0.016 0.000 0.980 119 D CA 1.418 55.432 54.000 0.023 0.000 0.842 119 D CB -0.366 40.450 40.800 0.026 0.000 0.948 119 D HN 0.185 nan 8.370 nan 0.000 0.472 120 T N 0.802 115.375 114.554 0.032 0.000 2.857 120 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 120 T C 1.912 176.627 174.700 0.025 0.000 1.048 120 T CA 0.547 62.669 62.100 0.036 0.000 1.139 120 T CB 0.187 69.105 68.868 0.084 0.000 0.874 120 T HN 0.040 nan 8.240 nan 0.000 0.455 121 R N 1.637 122.154 120.500 0.029 0.000 2.073 121 R HA 0.001 4.340 4.340 -0.001 0.000 0.234 121 R C 2.378 178.683 176.300 0.009 0.000 1.134 121 R CA 1.254 57.366 56.100 0.020 0.000 0.952 121 R CB -0.418 29.896 30.300 0.024 0.000 0.850 121 R HN 0.469 nan 8.270 nan 0.000 0.433 122 K N 0.283 120.688 120.400 0.009 0.000 2.009 122 K HA -0.086 4.234 4.320 -0.001 0.000 0.210 122 K C 2.301 178.898 176.600 -0.005 0.000 1.049 122 K CA 1.904 58.193 56.287 0.003 0.000 0.929 122 K CB -0.209 32.293 32.500 0.003 0.000 0.714 122 K HN 0.031 nan 8.250 nan 0.000 0.440 123 S N 1.317 117.012 115.700 -0.009 0.000 2.370 123 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 123 S C 2.037 176.625 174.600 -0.020 0.000 1.033 123 S CA 1.232 59.421 58.200 -0.018 0.000 1.011 123 S CB -0.311 62.872 63.200 -0.028 0.000 0.852 123 S HN 0.197 nan 8.310 nan 0.000 0.457 124 I N 1.303 121.864 120.570 -0.016 0.000 2.208 124 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 124 I C 2.708 178.816 176.117 -0.016 0.000 1.097 124 I CA 1.378 62.666 61.300 -0.020 0.000 1.363 124 I CB -0.283 37.708 38.000 -0.015 0.000 1.051 124 I HN 0.376 nan 8.210 nan 0.000 0.413 125 E N 1.061 121.255 120.200 -0.010 0.000 2.077 125 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 125 E C 2.110 178.704 176.600 -0.010 0.000 0.989 125 E CA 1.412 57.807 56.400 -0.008 0.000 0.800 125 E CB 0.093 29.790 29.700 -0.004 0.000 0.746 125 E HN 0.295 nan 8.360 nan 0.000 0.452 126 K N -0.182 120.212 120.400 -0.011 0.000 2.288 126 K HA 0.011 4.331 4.320 -0.001 0.000 0.201 126 K C 1.806 178.397 176.600 -0.015 0.000 1.048 126 K CA 0.466 56.746 56.287 -0.012 0.000 0.956 126 K CB 0.174 32.667 32.500 -0.013 0.000 0.746 126 K HN 0.162 nan 8.250 nan 0.000 0.461 127 L N 0.092 121.304 121.223 -0.019 0.000 2.558 127 L HA 0.007 4.346 4.340 -0.001 0.000 0.225 127 L C 1.831 178.689 176.870 -0.019 0.000 1.128 127 L CA 0.139 54.967 54.840 -0.021 0.000 0.868 127 L CB -0.033 42.008 42.059 -0.028 0.000 1.006 127 L HN 0.099 nan 8.230 nan 0.000 0.454 128 E N 1.101 121.291 120.200 -0.016 0.000 2.147 128 E HA -0.242 4.107 4.350 -0.001 0.000 0.199 128 E C 0.839 177.432 176.600 -0.013 0.000 1.005 128 E CA 1.505 57.896 56.400 -0.014 0.000 0.810 128 E CB 0.076 29.769 29.700 -0.011 0.000 0.736 128 E HN 0.368 nan 8.360 nan 0.000 0.460 129 D N -1.422 118.971 120.400 -0.012 0.000 2.538 129 D HA 0.159 4.799 4.640 -0.001 0.000 0.231 129 D C 0.873 177.166 176.300 -0.010 0.000 1.229 129 D CA -0.002 53.992 54.000 -0.010 0.000 0.828 129 D CB 0.631 41.426 40.800 -0.008 0.000 1.035 129 D HN 0.236 nan 8.370 nan 0.000 0.495 130 L N -0.563 120.652 121.223 -0.013 0.000 2.586 130 L HA 0.237 4.576 4.340 -0.001 0.000 0.204 130 L C 0.175 177.037 176.870 -0.014 0.000 1.053 130 L CA 0.343 55.176 54.840 -0.013 0.000 0.856 130 L CB 0.917 42.968 42.059 -0.014 0.000 1.192 130 L HN -0.189 nan 8.230 nan 0.000 0.484 131 D N -0.350 120.040 120.400 -0.017 0.000 2.354 131 D HA 0.194 4.834 4.640 -0.001 0.000 0.230 131 D C 0.425 176.712 176.300 -0.022 0.000 1.361 131 D CA -0.157 53.833 54.000 -0.018 0.000 0.992 131 D CB 1.373 42.161 40.800 -0.019 0.000 1.409 131 D HN -0.040 nan 8.370 nan 0.000 0.573 132 L N 2.118 123.329 121.223 -0.020 0.000 2.046 132 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 132 L C 2.321 179.174 176.870 -0.029 0.000 1.077 132 L CA 0.920 55.747 54.840 -0.022 0.000 0.747 132 L CB -0.164 41.884 42.059 -0.018 0.000 0.896 132 L HN 0.331 nan 8.230 nan 0.000 0.432 133 V N -0.738 119.161 119.914 -0.026 0.000 2.233 133 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 133 V C 2.549 178.616 176.094 -0.044 0.000 1.050 133 V CA 2.190 64.472 62.300 -0.030 0.000 1.010 133 V CB -0.594 31.216 31.823 -0.021 0.000 0.637 133 V HN 0.390 nan 8.190 nan 0.000 0.444 134 S N -0.827 114.848 115.700 -0.041 0.000 2.400 134 S HA -0.303 4.167 4.470 -0.001 0.000 0.232 134 S C 1.969 176.523 174.600 -0.075 0.000 1.025 134 S CA 1.853 60.021 58.200 -0.054 0.000 0.993 134 S CB -0.358 62.819 63.200 -0.039 0.000 0.808 134 S HN 0.704 nan 8.310 nan 0.000 0.478 135 Q N 0.980 120.744 119.800 -0.061 0.000 2.079 135 Q HA -0.191 4.149 4.340 -0.001 0.000 0.200 135 Q C 1.758 177.708 176.000 -0.084 0.000 0.974 135 Q CA 1.675 57.440 55.803 -0.064 0.000 0.840 135 Q CB -0.229 28.483 28.738 -0.043 0.000 0.898 135 Q HN 0.494 nan 8.270 nan 0.000 0.430 136 D N 0.165 120.520 120.400 -0.076 0.000 2.178 136 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 136 D C 1.977 178.195 176.300 -0.136 0.000 0.980 136 D CA 0.787 54.740 54.000 -0.080 0.000 0.842 136 D CB -0.186 40.582 40.800 -0.055 0.000 0.948 136 D HN 0.301 nan 8.370 nan 0.000 0.472 137 L N 0.056 121.174 121.223 -0.176 0.000 2.017 137 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 137 L C 2.209 178.735 176.870 -0.573 0.000 1.073 137 L CA 1.160 55.805 54.840 -0.325 0.000 0.745 137 L CB -0.290 41.617 42.059 -0.252 0.000 0.894 137 L HN 0.242 nan 8.230 nan 0.000 0.432 138 L N -0.503 120.507 121.223 -0.356 0.000 2.093 138 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 138 L C 2.529 179.304 176.870 -0.159 0.000 1.085 138 L CA 1.037 55.713 54.840 -0.273 0.000 0.755 138 L CB -0.380 41.610 42.059 -0.114 0.000 0.904 138 L HN 0.301 nan 8.230 nan 0.000 0.435 139 I N 0.165 120.661 120.570 -0.123 0.000 2.361 139 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 139 I C 2.766 178.854 176.117 -0.047 0.000 1.133 139 I CA 1.066 62.331 61.300 -0.059 0.000 1.413 139 I CB -0.395 37.578 38.000 -0.046 0.000 1.073 139 I HN 0.191 nan 8.210 nan 0.000 0.424 140 A N 0.065 122.826 122.820 -0.099 0.000 1.929 140 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 140 A C 2.079 179.677 177.584 0.024 0.000 1.176 140 A CA 1.324 53.340 52.037 -0.035 0.000 0.628 140 A CB -0.975 17.998 19.000 -0.044 0.000 0.816 140 A HN 0.470 nan 8.150 nan 0.000 0.444 141 H N -0.823 118.094 119.070 -0.255 0.000 2.389 141 H HA 0.021 4.577 4.556 -0.001 0.000 0.299 141 H C 2.515 177.821 175.328 -0.038 0.000 1.081 141 H CA 0.534 56.341 56.048 -0.403 0.000 1.345 141 H CB 0.051 29.506 29.762 -0.512 0.000 1.393 141 H HN 0.564 nan 8.280 nan 0.000 0.520 142 A N 1.065 123.965 122.820 0.133 0.000 1.940 142 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 142 A C 2.649 180.307 177.584 0.124 0.000 1.176 142 A CA 1.469 53.583 52.037 0.129 0.000 0.631 142 A CB -1.170 17.877 19.000 0.079 0.000 0.814 142 A HN 0.506 nan 8.150 nan 0.000 0.446 143 G N -0.501 108.360 108.800 0.101 0.000 2.446 143 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 143 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 143 G C 1.442 176.414 174.900 0.119 0.000 1.168 143 G CA 1.027 46.181 45.100 0.090 0.000 0.771 143 G HN 0.500 nan 8.290 nan 0.000 0.551 144 E N 0.126 120.432 120.200 0.176 0.000 2.072 144 E HA -0.011 4.338 4.350 -0.001 0.000 0.190 144 E C 2.693 179.435 176.600 0.237 0.000 0.982 144 E CA 0.235 56.756 56.400 0.202 0.000 0.803 144 E CB -0.361 29.498 29.700 0.264 0.000 0.755 144 E HN 0.222 nan 8.360 nan 0.000 0.453 145 L N 1.576 122.970 121.223 0.284 0.000 2.043 145 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 145 L C 2.125 179.214 176.870 0.366 0.000 1.075 145 L CA 1.683 56.752 54.840 0.381 0.000 0.752 145 L CB -1.030 41.227 42.059 0.330 0.000 0.891 145 L HN 0.162 nan 8.230 nan 0.000 0.432 146 E N -0.983 119.355 120.200 0.229 0.000 2.107 146 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 146 E C 2.182 178.840 176.600 0.097 0.000 0.982 146 E CA 0.679 57.177 56.400 0.163 0.000 0.809 146 E CB -0.020 29.743 29.700 0.104 0.000 0.756 146 E HN 0.347 nan 8.360 nan 0.000 0.459 147 K N 0.581 121.012 120.400 0.051 0.000 2.057 147 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 147 K C 2.023 178.475 176.600 -0.248 0.000 1.049 147 K CA 1.087 57.321 56.287 -0.090 0.000 0.931 147 K CB -0.203 32.231 32.500 -0.110 0.000 0.714 147 K HN 0.066 nan 8.250 nan 0.000 0.440 148 F N 2.330 122.146 119.950 -0.223 0.000 2.126 148 F HA -0.232 4.295 4.527 -0.001 0.000 0.299 148 F C 2.612 178.235 175.800 -0.294 0.000 1.096 148 F CA 1.895 59.749 58.000 -0.243 0.000 1.255 148 F CB -0.302 38.593 39.000 -0.176 0.000 0.997 148 F HN 0.197 nan 8.300 nan 0.000 0.479 149 Q N -0.950 118.732 119.800 -0.197 0.000 2.135 149 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 149 Q C 2.163 178.085 176.000 -0.130 0.000 0.981 149 Q CA 2.022 57.691 55.803 -0.224 0.000 0.856 149 Q CB -0.690 28.075 28.738 0.044 0.000 0.902 149 Q HN 0.653 nan 8.270 nan 0.000 0.425 150 W N 0.346 121.505 121.300 -0.235 0.000 2.358 150 W HA -0.189 4.470 4.660 -0.001 0.000 0.303 150 W C 1.402 177.872 176.519 -0.083 0.000 1.208 150 W CA 1.132 58.376 57.345 -0.170 0.000 1.274 150 W CB -0.530 28.807 29.460 -0.205 0.000 1.138 150 W HN 0.153 nan 8.180 nan 0.000 0.515 151 F N 0.292 119.906 119.950 -0.559 0.000 2.171 151 F HA -0.187 4.340 4.527 -0.001 0.000 0.300 151 F C 2.379 177.881 175.800 -0.497 0.000 1.090 151 F CA 1.346 58.906 58.000 -0.733 0.000 1.293 151 F CB -1.509 37.161 39.000 -0.551 0.000 1.013 151 F HN -0.264 nan 8.300 nan 0.000 0.486 152 V N 0.255 119.969 119.914 -0.334 0.000 2.261 152 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 152 V C 2.442 178.470 176.094 -0.111 0.000 1.047 152 V CA 1.913 64.055 62.300 -0.263 0.000 1.015 152 V CB -0.668 30.939 31.823 -0.360 0.000 0.642 152 V HN 0.206 nan 8.190 nan 0.000 0.446 153 R N 0.409 120.836 120.500 -0.123 0.000 2.105 153 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 153 R C 2.395 178.651 176.300 -0.074 0.000 1.135 153 R CA 1.433 57.506 56.100 -0.046 0.000 0.967 153 R CB -0.688 29.635 30.300 0.039 0.000 0.861 153 R HN 0.539 nan 8.270 nan 0.000 0.442 154 A N 0.556 123.230 122.820 -0.245 0.000 2.024 154 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 154 A C 1.521 178.982 177.584 -0.205 0.000 1.164 154 A CA 1.565 53.422 52.037 -0.300 0.000 0.643 154 A CB -0.553 18.049 19.000 -0.664 0.000 0.806 154 A HN 0.359 nan 8.150 nan 0.000 0.451 155 H N -0.561 118.393 119.070 -0.193 0.000 2.428 155 H HA 0.143 4.699 4.556 -0.001 0.000 0.296 155 H C 1.320 176.601 175.328 -0.079 0.000 1.062 155 H CA 1.288 57.256 56.048 -0.133 0.000 1.350 155 H CB -0.084 29.604 29.762 -0.124 0.000 1.403 155 H HN 0.391 nan 8.280 nan 0.000 0.533 156 L N 0.763 122.025 121.223 0.064 0.000 2.660 156 L HA 0.082 4.422 4.340 -0.001 0.000 0.238 156 L C -0.160 176.722 176.870 0.020 0.000 1.161 156 L CA 0.481 55.343 54.840 0.036 0.000 0.937 156 L CB -0.007 42.069 42.059 0.029 0.000 1.122 156 L HN 0.236 nan 8.230 nan 0.000 0.435 157 E N -0.300 119.903 120.200 0.004 0.000 2.683 157 E HA 0.170 4.519 4.350 -0.001 0.000 0.224 157 E C 0.192 176.788 176.600 -0.006 0.000 1.046 157 E CA -0.196 56.208 56.400 0.006 0.000 0.811 157 E CB 1.004 30.713 29.700 0.016 0.000 1.296 157 E HN 0.026 nan 8.360 nan 0.000 0.421 158 S N 1.336 117.035 115.700 -0.001 0.000 2.906 158 S HA 0.175 4.644 4.470 -0.001 0.000 0.234 158 S C 0.848 175.447 174.600 -0.003 0.000 0.973 158 S CA 0.540 58.736 58.200 -0.006 0.000 1.036 158 S CB 0.164 63.364 63.200 -0.001 0.000 0.798 158 S HN 0.620 nan 8.310 nan 0.000 0.498 159 A N -0.276 122.546 122.820 0.002 0.000 2.127 159 A HA 0.501 4.821 4.320 -0.001 0.000 0.175 159 A C 0.886 178.479 177.584 0.015 0.000 2.115 159 A CA 0.280 52.321 52.037 0.007 0.000 1.590 159 A CB -0.924 18.081 19.000 0.007 0.000 1.457 159 A HN 1.373 nan 8.150 nan 0.000 0.310 160 G N 0.000 108.812 108.800 0.021 0.000 5.446 160 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 160 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 160 G CA 0.000 45.120 45.100 0.033 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925