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 1qgh_1_D DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.118 176.094 0.040 0.000 1.182 7 V CA 0.000 62.326 62.300 0.043 0.000 1.235 7 V CB 0.000 31.865 31.823 0.070 0.000 1.184 8 D N -1.323 119.113 120.400 0.060 0.000 2.523 8 D HA 0.454 5.096 4.640 0.003 0.000 0.236 8 D C 0.506 176.855 176.300 0.083 0.000 1.094 8 D CA 0.348 54.376 54.000 0.047 0.000 0.942 8 D CB 1.574 42.392 40.800 0.029 0.000 1.447 8 D HN 0.398 nan 8.370 nan 0.000 0.479 9 T N 0.476 115.061 114.554 0.051 0.000 2.684 9 T HA -0.162 4.190 4.350 0.003 0.000 0.267 9 T C 1.517 176.286 174.700 0.115 0.000 1.036 9 T CA 1.708 63.855 62.100 0.078 0.000 1.148 9 T CB -0.188 68.690 68.868 0.017 0.000 0.863 9 T HN 0.453 nan 8.240 nan 0.000 0.436 10 K N 0.715 121.150 120.400 0.059 0.000 2.063 10 K HA -0.130 4.192 4.320 0.003 0.000 0.208 10 K C 2.428 179.053 176.600 0.042 0.000 1.048 10 K CA 1.320 57.628 56.287 0.035 0.000 0.928 10 K CB -0.163 32.338 32.500 0.002 0.000 0.713 10 K HN 0.229 nan 8.250 nan 0.000 0.442 11 E N 0.450 120.691 120.200 0.069 0.000 2.110 11 E HA -0.151 4.201 4.350 0.003 0.000 0.193 11 E C 1.592 178.268 176.600 0.127 0.000 0.988 11 E CA 0.874 57.322 56.400 0.080 0.000 0.804 11 E CB -0.272 29.481 29.700 0.088 0.000 0.745 11 E HN 0.272 nan 8.360 nan 0.000 0.458 12 F N 0.380 120.358 119.950 0.045 0.000 2.102 12 F HA -0.198 4.330 4.527 0.000 0.000 0.298 12 F C 1.698 177.556 175.800 0.098 0.000 1.105 12 F CA 0.934 58.980 58.000 0.077 0.000 1.239 12 F CB -0.215 38.805 39.000 0.032 0.000 0.991 12 F HN 0.010 nan 8.300 nan 0.000 0.474 13 L N 1.104 122.411 121.223 0.139 0.000 1.990 13 L HA -0.286 4.056 4.340 0.003 0.000 0.213 13 L C 2.293 179.114 176.870 -0.082 0.000 1.072 13 L CA 1.842 56.691 54.840 0.014 0.000 0.755 13 L CB -1.793 40.312 42.059 0.078 0.000 0.889 13 L HN 0.236 nan 8.230 nan 0.000 0.432 14 N N -1.410 117.248 118.700 -0.070 0.000 2.223 14 N HA -0.231 4.511 4.740 0.003 0.000 0.185 14 N C 2.009 177.583 175.510 0.106 0.000 1.016 14 N CA 1.041 54.007 53.050 -0.140 0.000 0.863 14 N CB -0.215 37.988 38.487 -0.473 0.000 0.983 14 N HN 0.513 nan 8.380 nan 0.000 0.429 15 H N -0.198 118.871 119.070 -0.002 0.000 2.423 15 H HA -0.025 4.533 4.556 0.004 0.000 0.297 15 H C 0.981 176.275 175.328 -0.058 0.000 1.075 15 H CA 1.039 57.117 56.048 0.049 0.000 1.342 15 H CB 0.514 30.238 29.762 -0.062 0.000 1.395 15 H HN 0.244 nan 8.280 nan 0.000 0.530 16 Q N 0.384 120.037 119.800 -0.245 0.000 2.172 16 Q HA -0.052 4.290 4.340 0.003 0.000 0.200 16 Q C 2.712 178.631 176.000 -0.135 0.000 0.964 16 Q CA 0.620 56.291 55.803 -0.220 0.000 0.855 16 Q CB -0.310 28.325 28.738 -0.173 0.000 0.918 16 Q HN 0.358 nan 8.270 nan 0.000 0.444 17 V N 1.489 121.355 119.914 -0.081 0.000 2.287 17 V HA -0.282 3.840 4.120 0.003 0.000 0.248 17 V C 2.391 178.328 176.094 -0.261 0.000 1.053 17 V CA 1.941 64.184 62.300 -0.096 0.000 1.027 17 V CB -1.121 30.719 31.823 0.028 0.000 0.646 17 V HN 0.330 nan 8.190 nan 0.000 0.447 18 A N 0.260 123.031 122.820 -0.082 0.000 1.873 18 A HA -0.217 4.105 4.320 0.003 0.000 0.215 18 A C 2.093 179.507 177.584 -0.284 0.000 1.186 18 A CA 1.979 53.919 52.037 -0.162 0.000 0.616 18 A CB -0.713 18.305 19.000 0.029 0.000 0.823 18 A HN 0.570 nan 8.150 nan 0.000 0.442 19 N N 0.009 118.531 118.700 -0.297 0.000 2.104 19 N HA -0.129 4.613 4.740 0.003 0.000 0.190 19 N C 1.485 176.889 175.510 -0.177 0.000 1.024 19 N CA 1.214 54.109 53.050 -0.259 0.000 0.853 19 N CB -0.494 37.819 38.487 -0.290 0.000 1.008 19 N HN 0.274 nan 8.380 nan 0.000 0.424 20 L N 1.860 122.984 121.223 -0.165 0.000 2.046 20 L HA -0.051 4.291 4.340 0.003 0.000 0.208 20 L C 1.817 178.576 176.870 -0.186 0.000 1.077 20 L CA 1.329 56.114 54.840 -0.092 0.000 0.747 20 L CB -1.256 40.760 42.059 -0.071 0.000 0.896 20 L HN 0.248 nan 8.230 nan 0.000 0.432 21 N N -0.685 117.794 118.700 -0.369 0.000 2.244 21 N HA -0.117 4.625 4.740 0.003 0.000 0.183 21 N C 1.812 177.209 175.510 -0.189 0.000 1.016 21 N CA 1.131 53.940 53.050 -0.402 0.000 0.866 21 N CB 0.256 38.181 38.487 -0.937 0.000 0.980 21 N HN 0.199 nan 8.380 nan 0.000 0.430 22 V N 0.800 120.635 119.914 -0.131 0.000 2.488 22 V HA -0.136 3.986 4.120 0.003 0.000 0.246 22 V C 1.971 178.068 176.094 0.005 0.000 1.046 22 V CA 0.885 63.165 62.300 -0.033 0.000 1.053 22 V CB -0.574 31.233 31.823 -0.027 0.000 0.679 22 V HN 0.148 nan 8.190 nan 0.000 0.458 23 F N 1.321 121.137 119.950 -0.225 0.000 2.134 23 F HA -0.163 4.361 4.527 -0.005 0.000 0.299 23 F C 2.522 178.145 175.800 -0.296 0.000 1.097 23 F CA 2.141 59.972 58.000 -0.281 0.000 1.264 23 F CB -0.902 37.878 39.000 -0.366 0.000 1.001 23 F HN 0.103 nan 8.300 nan 0.000 0.479 24 T N -0.233 114.120 114.554 -0.334 0.000 2.746 24 T HA -0.127 4.225 4.350 0.003 0.000 0.267 24 T C 2.191 176.693 174.700 -0.331 0.000 1.039 24 T CA 1.684 63.462 62.100 -0.536 0.000 1.142 24 T CB -0.469 68.058 68.868 -0.568 0.000 0.866 24 T HN 0.085 nan 8.240 nan 0.000 0.444 25 V N 1.336 121.164 119.914 -0.143 0.000 2.515 25 V HA -0.070 4.052 4.120 0.003 0.000 0.250 25 V C 2.436 178.493 176.094 -0.063 0.000 1.058 25 V CA 1.685 63.973 62.300 -0.021 0.000 1.064 25 V CB -0.494 31.367 31.823 0.063 0.000 0.675 25 V HN 0.471 nan 8.190 nan 0.000 0.461 26 K N 0.229 120.576 120.400 -0.088 0.000 2.148 26 K HA -0.106 4.216 4.320 0.003 0.000 0.204 26 K C 2.088 178.590 176.600 -0.164 0.000 1.050 26 K CA 1.361 57.611 56.287 -0.062 0.000 0.942 26 K CB -0.170 32.335 32.500 0.008 0.000 0.724 26 K HN 0.420 nan 8.250 nan 0.000 0.446 27 I N 0.721 121.087 120.570 -0.340 0.000 2.226 27 I HA -0.296 3.876 4.170 0.003 0.000 0.245 27 I C 2.277 178.215 176.117 -0.300 0.000 1.100 27 I CA 1.123 62.179 61.300 -0.407 0.000 1.374 27 I CB -0.417 37.224 38.000 -0.599 0.000 1.057 27 I HN 0.290 nan 8.210 nan 0.000 0.413 28 H N 0.408 119.222 119.070 -0.426 0.000 2.387 28 H HA -0.210 4.349 4.556 0.005 0.000 0.299 28 H C 2.131 176.939 175.328 -0.867 0.000 1.090 28 H CA 1.569 57.089 56.048 -0.879 0.000 1.332 28 H CB -0.273 28.770 29.762 -1.199 0.000 1.386 28 H HN 0.460 nan 8.280 nan 0.000 0.516 29 Q N 0.431 120.083 119.800 -0.247 0.000 2.050 29 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 29 Q C 2.267 178.327 176.000 0.101 0.000 0.980 29 Q CA 1.499 57.343 55.803 0.069 0.000 0.840 29 Q CB -0.091 28.751 28.738 0.173 0.000 0.898 29 Q HN 0.424 nan 8.270 nan 0.000 0.424 30 I N 0.238 120.809 120.570 0.002 0.000 2.226 30 I HA -0.291 3.881 4.170 0.003 0.000 0.245 30 I C 2.478 178.614 176.117 0.033 0.000 1.100 30 I CA 1.566 62.878 61.300 0.019 0.000 1.374 30 I CB -0.512 37.458 38.000 -0.049 0.000 1.057 30 I HN 0.408 nan 8.210 nan 0.000 0.413 31 H N 0.228 119.204 119.070 -0.157 0.000 2.352 31 H HA -0.229 4.330 4.556 0.005 0.000 0.299 31 H C 1.856 177.246 175.328 0.103 0.000 1.097 31 H CA 1.986 57.950 56.048 -0.140 0.000 1.311 31 H CB -0.057 29.493 29.762 -0.353 0.000 1.377 31 H HN 0.285 nan 8.280 nan 0.000 0.504 32 W N -0.743 120.474 121.300 -0.138 0.000 2.494 32 W HA 0.017 4.682 4.660 0.009 0.000 0.286 32 W C 1.392 177.658 176.519 -0.422 0.000 1.218 32 W CA 0.529 57.661 57.345 -0.356 0.000 1.313 32 W CB -0.920 28.238 29.460 -0.503 0.000 1.105 32 W HN 0.279 nan 8.180 nan 0.000 0.561 33 Y N 0.153 120.461 120.300 0.013 0.000 2.497 33 Y HA 0.114 4.666 4.550 0.002 0.000 0.265 33 Y C 1.620 177.458 175.900 -0.104 0.000 1.111 33 Y CA -0.108 57.855 58.100 -0.227 0.000 1.288 33 Y CB -0.687 37.267 38.460 -0.843 0.000 1.082 33 Y HN -0.237 nan 8.280 nan 0.000 0.536 34 M N 0.649 120.336 119.600 0.145 0.000 2.252 34 M HA 0.274 4.756 4.480 0.003 0.000 0.321 34 M C -0.469 175.976 176.300 0.242 0.000 1.070 34 M CA 0.925 56.336 55.300 0.185 0.000 1.143 34 M CB 0.707 33.398 32.600 0.152 0.000 1.498 34 M HN 0.012 nan 8.290 nan 0.000 0.445 35 R N 0.933 121.555 120.500 0.204 0.000 2.680 35 R HA 0.793 5.136 4.340 0.003 0.000 0.269 35 R C -0.925 175.464 176.300 0.148 0.000 1.026 35 R CA -0.312 55.860 56.100 0.121 0.000 0.889 35 R CB 2.448 32.786 30.300 0.063 0.000 1.241 35 R HN 1.185 nan 8.270 nan 0.000 0.463 36 G N 0.116 108.983 108.800 0.112 0.000 2.406 36 G HA2 -0.104 3.858 3.960 0.003 0.000 0.680 36 G HA3 -0.104 3.858 3.960 0.003 0.000 0.680 36 G C 0.139 175.165 174.900 0.211 0.000 1.338 36 G CA -0.843 44.373 45.100 0.194 0.000 0.941 36 G HN 0.794 nan 8.290 nan 0.000 0.633 37 H N 0.137 119.278 119.070 0.119 0.000 2.496 37 H HA -0.137 4.420 4.556 0.002 0.000 0.296 37 H C 2.082 177.528 175.328 0.197 0.000 1.107 37 H CA 1.833 57.969 56.048 0.147 0.000 1.263 37 H CB 0.247 30.081 29.762 0.120 0.000 1.369 37 H HN 0.467 nan 8.280 nan 0.000 0.541 38 N N 0.230 119.116 118.700 0.310 0.000 2.322 38 N HA -0.010 4.732 4.740 0.003 0.000 0.194 38 N C 1.218 176.836 175.510 0.181 0.000 1.126 38 N CA -0.213 52.998 53.050 0.269 0.000 0.845 38 N CB -0.086 38.601 38.487 0.333 0.000 0.976 38 N HN 0.180 nan 8.380 nan 0.000 0.475 39 F N 1.154 121.100 119.950 -0.006 0.000 2.043 39 F HA -0.300 4.234 4.527 0.011 0.000 0.297 39 F C 1.425 177.125 175.800 -0.168 0.000 1.118 39 F CA 1.708 59.601 58.000 -0.178 0.000 1.202 39 F CB -0.247 38.475 39.000 -0.463 0.000 0.965 39 F HN -0.055 nan 8.300 nan 0.000 0.482 40 F N 0.214 120.263 119.950 0.166 0.000 2.046 40 F HA -0.226 4.300 4.527 -0.001 0.000 0.297 40 F C 2.983 178.758 175.800 -0.041 0.000 1.123 40 F CA 2.060 60.090 58.000 0.050 0.000 1.199 40 F CB -1.637 37.452 39.000 0.148 0.000 0.972 40 F HN 0.085 nan 8.300 nan 0.000 0.474 41 T N -0.190 114.473 114.554 0.182 0.000 2.652 41 T HA -0.161 4.191 4.350 0.003 0.000 0.267 41 T C 2.016 176.708 174.700 -0.015 0.000 1.039 41 T CA 1.377 63.526 62.100 0.081 0.000 1.153 41 T CB -0.373 68.552 68.868 0.094 0.000 0.863 41 T HN -0.010 nan 8.240 nan 0.000 0.428 42 L N 0.714 121.899 121.223 -0.062 0.000 2.141 42 L HA 0.088 4.430 4.340 0.003 0.000 0.209 42 L C 2.308 179.112 176.870 -0.110 0.000 1.094 42 L CA 1.744 56.523 54.840 -0.101 0.000 0.763 42 L CB -1.570 40.418 42.059 -0.118 0.000 0.908 42 L HN 0.523 nan 8.230 nan 0.000 0.437 43 H N 0.176 119.030 119.070 -0.360 0.000 2.352 43 H HA -0.156 4.403 4.556 0.006 0.000 0.299 43 H C 2.083 177.372 175.328 -0.064 0.000 1.097 43 H CA 2.152 57.975 56.048 -0.375 0.000 1.311 43 H CB 0.269 29.447 29.762 -0.973 0.000 1.377 43 H HN 0.437 nan 8.280 nan 0.000 0.504 44 E N -0.379 119.775 120.200 -0.077 0.000 2.107 44 E HA -0.128 4.224 4.350 0.003 0.000 0.191 44 E C 2.131 178.677 176.600 -0.090 0.000 0.982 44 E CA 0.849 57.205 56.400 -0.074 0.000 0.809 44 E CB 0.073 29.781 29.700 0.014 0.000 0.756 44 E HN 0.207 nan 8.360 nan 0.000 0.459 45 K N 0.625 120.988 120.400 -0.061 0.000 2.103 45 K HA -0.124 4.198 4.320 0.003 0.000 0.207 45 K C 1.923 178.487 176.600 -0.059 0.000 1.048 45 K CA 1.234 57.503 56.287 -0.031 0.000 0.930 45 K CB 0.041 32.544 32.500 0.004 0.000 0.716 45 K HN 0.027 nan 8.250 nan 0.000 0.444 46 M N 0.782 120.309 119.600 -0.122 0.000 2.229 46 M HA -0.130 4.352 4.480 0.003 0.000 0.264 46 M C 1.286 177.396 176.300 -0.317 0.000 1.063 46 M CA 1.434 56.605 55.300 -0.216 0.000 1.114 46 M CB -0.844 31.633 32.600 -0.205 0.000 1.387 46 M HN 0.116 nan 8.290 nan 0.000 0.420 47 D N 0.937 121.110 120.400 -0.378 0.000 2.178 47 D HA -0.144 4.498 4.640 0.003 0.000 0.201 47 D C 1.523 177.729 176.300 -0.156 0.000 0.980 47 D CA 1.090 54.872 54.000 -0.364 0.000 0.842 47 D CB -0.089 40.516 40.800 -0.324 0.000 0.948 47 D HN 0.323 nan 8.370 nan 0.000 0.472 48 D N -0.129 120.207 120.400 -0.106 0.000 2.123 48 D HA -0.090 4.552 4.640 0.003 0.000 0.200 48 D C 2.168 178.449 176.300 -0.031 0.000 0.976 48 D CA 0.245 54.219 54.000 -0.043 0.000 0.831 48 D CB -0.182 40.614 40.800 -0.007 0.000 0.974 48 D HN 0.128 nan 8.370 nan 0.000 0.469 49 L N 0.187 121.380 121.223 -0.050 0.000 2.056 49 L HA -0.148 4.194 4.340 0.003 0.000 0.207 49 L C 2.251 179.092 176.870 -0.049 0.000 1.078 49 L CA 1.209 56.040 54.840 -0.016 0.000 0.749 49 L CB -0.987 40.968 42.059 -0.173 0.000 0.901 49 L HN 0.083 nan 8.230 nan 0.000 0.433 50 Y N -0.251 119.870 120.300 -0.299 0.000 2.114 50 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 50 Y C 2.696 178.448 175.900 -0.247 0.000 1.165 50 Y CA 2.120 59.987 58.100 -0.388 0.000 1.148 50 Y CB -0.217 37.920 38.460 -0.537 0.000 0.972 50 Y HN 0.150 nan 8.280 nan 0.000 0.504 51 S N -0.203 115.472 115.700 -0.041 0.000 2.356 51 S HA -0.240 4.232 4.470 0.003 0.000 0.223 51 S C 1.930 176.433 174.600 -0.160 0.000 1.032 51 S CA 1.391 59.551 58.200 -0.066 0.000 1.005 51 S CB -0.449 62.744 63.200 -0.010 0.000 0.867 51 S HN 0.653 nan 8.310 nan 0.000 0.449 52 E N 0.498 120.597 120.200 -0.167 0.000 2.038 52 E HA -0.179 4.173 4.350 0.003 0.000 0.195 52 E C 1.585 177.893 176.600 -0.487 0.000 1.000 52 E CA 1.335 57.552 56.400 -0.304 0.000 0.803 52 E CB -0.263 29.241 29.700 -0.326 0.000 0.750 52 E HN 0.518 nan 8.360 nan 0.000 0.448 53 F N 0.465 120.241 119.950 -0.290 0.000 2.293 53 F HA 0.034 4.562 4.527 0.002 0.000 0.300 53 F C 2.342 177.926 175.800 -0.360 0.000 1.086 53 F CA 1.085 58.892 58.000 -0.321 0.000 1.375 53 F CB -0.588 38.228 39.000 -0.306 0.000 1.045 53 F HN 0.180 nan 8.300 nan 0.000 0.516 54 G N -0.485 108.130 108.800 -0.308 0.000 2.408 54 G HA2 -0.166 3.796 3.960 0.003 0.000 0.217 54 G HA3 -0.166 3.796 3.960 0.003 0.000 0.217 54 G C 1.560 176.334 174.900 -0.210 0.000 1.150 54 G CA 0.539 45.445 45.100 -0.323 0.000 0.776 54 G HN 0.335 nan 8.290 nan 0.000 0.542 55 E N 0.087 120.160 120.200 -0.211 0.000 2.072 55 E HA -0.100 4.252 4.350 0.003 0.000 0.190 55 E C 2.633 179.119 176.600 -0.191 0.000 0.982 55 E CA 0.642 56.946 56.400 -0.160 0.000 0.803 55 E CB -0.110 29.507 29.700 -0.140 0.000 0.755 55 E HN 0.471 nan 8.360 nan 0.000 0.453 56 Q N 0.119 119.699 119.800 -0.367 0.000 2.112 56 Q HA -0.207 4.135 4.340 0.003 0.000 0.206 56 Q C 2.251 178.128 176.000 -0.205 0.000 0.987 56 Q CA 1.166 56.626 55.803 -0.571 0.000 0.858 56 Q CB -0.140 28.024 28.738 -0.956 0.000 0.905 56 Q HN 0.297 nan 8.270 nan 0.000 0.420 57 M N 0.840 120.345 119.600 -0.158 0.000 2.065 57 M HA -0.219 4.264 4.480 0.003 0.000 0.259 57 M C 1.422 177.697 176.300 -0.043 0.000 1.069 57 M CA 1.926 57.171 55.300 -0.091 0.000 1.110 57 M CB -0.541 31.977 32.600 -0.136 0.000 1.328 57 M HN 0.105 nan 8.290 nan 0.000 0.405 58 D N -0.183 120.189 120.400 -0.045 0.000 2.144 58 D HA -0.160 4.482 4.640 0.003 0.000 0.199 58 D C 1.775 178.093 176.300 0.030 0.000 0.984 58 D CA 1.434 55.431 54.000 -0.005 0.000 0.834 58 D CB 0.081 40.875 40.800 -0.010 0.000 0.955 58 D HN 0.515 nan 8.370 nan 0.000 0.465 59 E N -0.586 119.647 120.200 0.055 0.000 2.106 59 E HA -0.108 4.244 4.350 0.003 0.000 0.192 59 E C 2.261 178.944 176.600 0.139 0.000 0.984 59 E CA 0.575 57.047 56.400 0.120 0.000 0.806 59 E CB 0.164 30.009 29.700 0.242 0.000 0.750 59 E HN 0.167 nan 8.360 nan 0.000 0.458 60 V N 1.391 121.406 119.914 0.168 0.000 2.343 60 V HA -0.272 3.850 4.120 0.003 0.000 0.247 60 V C 2.309 178.441 176.094 0.063 0.000 1.051 60 V CA 1.859 64.246 62.300 0.144 0.000 1.036 60 V CB -0.613 31.301 31.823 0.152 0.000 0.654 60 V HN 0.310 nan 8.190 nan 0.000 0.451 61 A N -0.222 122.624 122.820 0.043 0.000 1.877 61 A HA -0.245 4.077 4.320 0.003 0.000 0.216 61 A C 2.141 179.738 177.584 0.023 0.000 1.186 61 A CA 1.916 53.968 52.037 0.025 0.000 0.620 61 A CB -0.467 18.552 19.000 0.032 0.000 0.822 61 A HN 0.637 nan 8.150 nan 0.000 0.443 62 E N -1.037 119.182 120.200 0.031 0.000 2.150 62 E HA -0.182 4.170 4.350 0.003 0.000 0.193 62 E C 2.210 178.821 176.600 0.018 0.000 0.985 62 E CA 1.003 57.417 56.400 0.024 0.000 0.814 62 E CB -0.108 29.608 29.700 0.026 0.000 0.752 62 E HN 0.436 nan 8.360 nan 0.000 0.466 63 R N 1.345 121.860 120.500 0.024 0.000 2.092 63 R HA -0.117 4.225 4.340 0.003 0.000 0.231 63 R C 2.078 178.381 176.300 0.005 0.000 1.119 63 R CA 0.871 56.978 56.100 0.011 0.000 0.970 63 R CB -0.661 29.645 30.300 0.010 0.000 0.864 63 R HN 0.206 nan 8.270 nan 0.000 0.440 64 L N -0.129 121.098 121.223 0.007 0.000 2.017 64 L HA -0.035 4.307 4.340 0.003 0.000 0.208 64 L C 1.850 178.713 176.870 -0.011 0.000 1.073 64 L CA 1.616 56.452 54.840 -0.006 0.000 0.745 64 L CB -0.866 41.180 42.059 -0.023 0.000 0.894 64 L HN 0.284 nan 8.230 nan 0.000 0.432 65 L N -0.001 121.218 121.223 -0.007 0.000 2.083 65 L HA -0.070 4.272 4.340 0.003 0.000 0.209 65 L C 2.533 179.401 176.870 -0.004 0.000 1.083 65 L CA 1.972 56.809 54.840 -0.005 0.000 0.752 65 L CB -1.289 40.772 42.059 0.002 0.000 0.899 65 L HN 0.371 nan 8.230 nan 0.000 0.433 66 A N -0.384 122.435 122.820 -0.002 0.000 2.014 66 A HA -0.070 4.252 4.320 0.003 0.000 0.218 66 A C 1.911 179.492 177.584 -0.006 0.000 1.163 66 A CA 1.345 53.381 52.037 -0.003 0.000 0.652 66 A CB -0.817 18.181 19.000 -0.003 0.000 0.808 66 A HN 0.572 nan 8.150 nan 0.000 0.449 67 I N -4.612 115.954 120.570 -0.007 0.000 3.806 67 I HA 0.475 4.647 4.170 0.003 0.000 0.321 67 I C 1.046 177.158 176.117 -0.008 0.000 1.315 67 I CA 0.527 61.822 61.300 -0.009 0.000 1.148 67 I CB -0.378 37.617 38.000 -0.009 0.000 1.028 67 I HN 0.295 nan 8.210 nan 0.000 0.415 68 G N 0.911 109.705 108.800 -0.009 0.000 2.157 68 G HA2 -0.203 3.759 3.960 0.003 0.000 0.239 68 G HA3 -0.203 3.759 3.960 0.003 0.000 0.239 68 G C 0.521 175.412 174.900 -0.014 0.000 0.982 68 G CA -0.211 44.883 45.100 -0.009 0.000 0.650 68 G HN 0.812 nan 8.290 nan 0.000 0.527 69 G N -0.657 108.131 108.800 -0.020 0.000 2.563 69 G HA2 0.583 4.545 3.960 0.003 0.000 0.283 69 G HA3 0.583 4.545 3.960 0.003 0.000 0.283 69 G C -0.085 174.790 174.900 -0.042 0.000 1.309 69 G CA 0.495 45.574 45.100 -0.035 0.000 1.022 69 G HN 0.979 nan 8.290 nan 0.000 0.501 70 S N 1.785 117.441 115.700 -0.073 0.000 2.789 70 S HA 0.436 4.908 4.470 0.003 0.000 0.286 70 S C -2.634 171.885 174.600 -0.135 0.000 1.153 70 S CA -0.600 57.558 58.200 -0.070 0.000 1.084 70 S CB 2.200 65.372 63.200 -0.046 0.000 1.036 70 S HN 0.575 nan 8.310 nan 0.000 0.484 71 P HA 0.275 nan 4.420 nan 0.000 0.271 71 P C -0.575 176.694 177.300 -0.051 0.000 1.218 71 P CA -0.438 62.586 63.100 -0.126 0.000 0.780 71 P CB 0.331 32.032 31.700 0.001 0.000 0.901 72 F N 0.830 120.870 119.950 0.151 0.000 2.553 72 F HA 0.143 4.672 4.527 0.002 0.000 0.356 72 F C 1.602 177.517 175.800 0.192 0.000 1.142 72 F CA 0.623 58.716 58.000 0.155 0.000 1.322 72 F CB -0.136 39.035 39.000 0.286 0.000 1.126 72 F HN 0.353 nan 8.300 nan 0.000 0.599 73 S N -0.691 115.104 115.700 0.157 0.000 2.686 73 S HA 0.397 4.869 4.470 0.003 0.000 0.223 73 S C -0.637 173.815 174.600 -0.247 0.000 0.885 73 S CA -0.149 58.074 58.200 0.039 0.000 1.115 73 S CB -0.255 63.002 63.200 0.096 0.000 1.459 73 S HN 0.823 nan 8.310 nan 0.000 0.444 74 T N -1.349 112.781 114.554 -0.706 0.000 3.012 74 T HA 0.568 4.920 4.350 0.003 0.000 0.330 74 T C 0.524 174.682 174.700 -0.902 0.000 1.321 74 T CA -0.867 60.904 62.100 -0.549 0.000 1.067 74 T CB 0.748 69.443 68.868 -0.288 0.000 1.235 74 T HN -0.036 nan 8.240 nan 0.000 0.479 75 L N 1.601 122.541 121.223 -0.471 0.000 2.043 75 L HA 0.010 4.352 4.340 0.003 0.000 0.212 75 L C 2.790 179.537 176.870 -0.205 0.000 1.075 75 L CA 1.964 56.660 54.840 -0.240 0.000 0.752 75 L CB -0.775 41.272 42.059 -0.020 0.000 0.891 75 L HN 0.892 nan 8.230 nan 0.000 0.432 76 K N 0.048 120.332 120.400 -0.193 0.000 2.020 76 K HA -0.252 4.070 4.320 0.003 0.000 0.212 76 K C 2.035 178.520 176.600 -0.193 0.000 1.050 76 K CA 1.994 58.196 56.287 -0.141 0.000 0.929 76 K CB -0.119 32.314 32.500 -0.113 0.000 0.714 76 K HN 0.380 nan 8.250 nan 0.000 0.443 77 E N -0.504 119.516 120.200 -0.300 0.000 2.085 77 E HA -0.183 4.169 4.350 0.003 0.000 0.194 77 E C 1.993 178.388 176.600 -0.342 0.000 0.994 77 E CA 1.415 57.588 56.400 -0.378 0.000 0.801 77 E CB -0.170 29.325 29.700 -0.342 0.000 0.743 77 E HN 0.268 nan 8.360 nan 0.000 0.453 78 F N 0.825 120.656 119.950 -0.198 0.000 2.075 78 F HA -0.163 4.368 4.527 0.007 0.000 0.297 78 F C 2.243 177.949 175.800 -0.156 0.000 1.113 78 F CA 0.844 58.747 58.000 -0.161 0.000 1.218 78 F CB -1.098 37.870 39.000 -0.053 0.000 0.984 78 F HN 0.008 nan 8.300 nan 0.000 0.472 79 L N -0.105 121.165 121.223 0.079 0.000 2.043 79 L HA -0.250 4.092 4.340 0.003 0.000 0.212 79 L C 2.380 179.232 176.870 -0.030 0.000 1.075 79 L CA 1.625 56.478 54.840 0.021 0.000 0.752 79 L CB -0.608 41.454 42.059 0.006 0.000 0.891 79 L HN 0.221 nan 8.230 nan 0.000 0.432 80 E N -0.199 119.949 120.200 -0.087 0.000 2.153 80 E HA -0.198 4.154 4.350 0.003 0.000 0.194 80 E C 1.483 178.021 176.600 -0.103 0.000 0.988 80 E CA 1.461 57.801 56.400 -0.101 0.000 0.811 80 E CB -0.092 29.524 29.700 -0.139 0.000 0.746 80 E HN 0.591 nan 8.360 nan 0.000 0.466 81 N N 0.096 118.695 118.700 -0.169 0.000 2.356 81 N HA 0.105 4.847 4.740 0.003 0.000 0.178 81 N C -0.107 175.445 175.510 0.070 0.000 1.075 81 N CA 0.270 53.280 53.050 -0.067 0.000 0.889 81 N CB 0.524 38.882 38.487 -0.215 0.000 0.999 81 N HN 0.019 nan 8.380 nan 0.000 0.464 82 A N 0.433 123.243 122.820 -0.017 0.000 2.445 82 A HA 0.311 4.633 4.320 0.003 0.000 0.242 82 A C 1.189 178.798 177.584 0.041 0.000 1.075 82 A CA -0.076 51.915 52.037 -0.077 0.000 0.777 82 A CB 0.221 19.173 19.000 -0.080 0.000 1.013 82 A HN 0.321 nan 8.150 nan 0.000 0.493 83 S N 0.861 116.586 115.700 0.042 0.000 2.503 83 S HA 0.110 4.582 4.470 0.003 0.000 0.215 83 S C 0.455 175.057 174.600 0.003 0.000 1.003 83 S CA 0.239 58.511 58.200 0.121 0.000 0.910 83 S CB -0.371 62.986 63.200 0.261 0.000 0.790 83 S HN 0.457 nan 8.310 nan 0.000 0.514 84 V N 3.451 123.323 119.914 -0.069 0.000 2.572 84 V HA 0.222 4.344 4.120 0.003 0.000 0.291 84 V C 0.230 176.295 176.094 -0.048 0.000 1.039 84 V CA -0.008 62.236 62.300 -0.092 0.000 1.055 84 V CB 0.715 32.453 31.823 -0.142 0.000 0.969 84 V HN 0.376 nan 8.190 nan 0.000 0.482 85 E N 4.169 124.344 120.200 -0.042 0.000 2.231 85 E HA 0.433 4.785 4.350 0.003 0.000 0.277 85 E C -0.204 176.394 176.600 -0.005 0.000 0.999 85 E CA -0.353 56.037 56.400 -0.017 0.000 0.827 85 E CB 1.875 31.566 29.700 -0.015 0.000 1.101 85 E HN 0.896 nan 8.360 nan 0.000 0.393 86 E N 0.116 120.323 120.200 0.011 0.000 2.336 86 E HA 0.832 5.184 4.350 0.003 0.000 0.267 86 E C -1.390 175.228 176.600 0.030 0.000 0.906 86 E CA -1.342 55.074 56.400 0.027 0.000 0.781 86 E CB 2.020 31.745 29.700 0.042 0.000 1.261 86 E HN 0.320 nan 8.360 nan 0.000 0.436 87 A N 2.115 124.959 122.820 0.042 0.000 2.488 87 A HA 0.508 4.830 4.320 0.003 0.000 0.295 87 A C -2.676 174.941 177.584 0.055 0.000 1.045 87 A CA -1.374 50.683 52.037 0.034 0.000 0.703 87 A CB 0.976 19.983 19.000 0.011 0.000 1.271 87 A HN 0.609 nan 8.150 nan 0.000 0.400 88 P HA 0.006 nan 4.420 nan 0.000 0.266 88 P C -0.996 176.322 177.300 0.029 0.000 1.193 88 P CA 0.391 63.531 63.100 0.068 0.000 0.770 88 P CB 0.267 31.994 31.700 0.045 0.000 0.836 89 Y N 2.404 122.625 120.300 -0.132 0.000 2.477 89 Y HA 0.184 4.737 4.550 0.004 0.000 0.349 89 Y C 1.387 177.130 175.900 -0.261 0.000 0.977 89 Y CA 0.446 58.371 58.100 -0.291 0.000 1.214 89 Y CB 0.627 38.669 38.460 -0.697 0.000 1.124 89 Y HN 0.493 nan 8.280 nan 0.000 0.521 90 T N 2.111 116.413 114.554 -0.421 0.000 3.391 90 T HA 0.126 4.478 4.350 0.003 0.000 0.233 90 T C 0.686 175.170 174.700 -0.361 0.000 0.960 90 T CA -0.259 61.678 62.100 -0.272 0.000 1.342 90 T CB -0.286 68.482 68.868 -0.167 0.000 1.124 90 T HN 0.352 nan 8.240 nan 0.000 0.396 91 K N 3.710 123.881 120.400 -0.383 0.000 2.258 91 K HA 0.262 4.584 4.320 0.003 0.000 0.264 91 K C -2.998 173.292 176.600 -0.517 0.000 1.007 91 K CA -1.638 54.457 56.287 -0.320 0.000 0.941 91 K CB 0.024 32.392 32.500 -0.219 0.000 0.966 91 K HN 0.076 nan 8.250 nan 0.000 0.480 92 P HA 0.230 nan 4.420 nan 0.000 0.282 92 P C -1.003 176.249 177.300 -0.079 0.000 1.262 92 P CA -0.021 63.002 63.100 -0.128 0.000 0.773 92 P CB 0.630 32.331 31.700 0.002 0.000 0.879 93 K N 1.557 121.980 120.400 0.039 0.000 2.156 93 K HA 0.468 4.791 4.320 0.003 0.000 0.254 93 K C 0.176 176.874 176.600 0.163 0.000 0.950 93 K CA -0.709 55.636 56.287 0.097 0.000 0.849 93 K CB 1.198 33.773 32.500 0.125 0.000 1.100 93 K HN 0.235 nan 8.250 nan 0.000 0.434 94 T N 1.953 116.577 114.554 0.116 0.000 2.918 94 T HA -0.000 4.352 4.350 0.003 0.000 0.302 94 T C 1.285 176.075 174.700 0.150 0.000 1.045 94 T CA -0.222 61.950 62.100 0.121 0.000 1.114 94 T CB 0.543 69.464 68.868 0.089 0.000 0.965 94 T HN 0.550 nan 8.240 nan 0.000 0.540 95 M N 2.705 122.408 119.600 0.171 0.000 2.080 95 M HA -0.114 4.368 4.480 0.003 0.000 0.260 95 M C 1.532 177.971 176.300 0.232 0.000 1.068 95 M CA 1.924 57.349 55.300 0.209 0.000 1.109 95 M CB -0.548 32.209 32.600 0.261 0.000 1.342 95 M HN 0.569 nan 8.290 nan 0.000 0.405 96 D N -0.347 120.181 120.400 0.214 0.000 2.123 96 D HA -0.187 4.455 4.640 0.003 0.000 0.196 96 D C 2.059 178.444 176.300 0.141 0.000 0.992 96 D CA 1.535 55.651 54.000 0.194 0.000 0.833 96 D CB -0.386 40.479 40.800 0.109 0.000 0.954 96 D HN 0.578 nan 8.370 nan 0.000 0.455 97 Q N -0.097 119.769 119.800 0.110 0.000 2.096 97 Q HA -0.104 4.238 4.340 0.003 0.000 0.204 97 Q C 2.473 178.524 176.000 0.084 0.000 0.982 97 Q CA 0.782 56.635 55.803 0.083 0.000 0.850 97 Q CB -0.147 28.634 28.738 0.071 0.000 0.901 97 Q HN 0.336 nan 8.270 nan 0.000 0.422 98 L N -0.224 121.063 121.223 0.107 0.000 2.027 98 L HA -0.183 4.159 4.340 0.003 0.000 0.206 98 L C 2.473 179.362 176.870 0.032 0.000 1.074 98 L CA 0.688 55.578 54.840 0.083 0.000 0.745 98 L CB -0.389 41.732 42.059 0.103 0.000 0.898 98 L HN 0.336 nan 8.230 nan 0.000 0.433 99 M N -0.344 119.297 119.600 0.068 0.000 2.108 99 M HA -0.215 4.267 4.480 0.003 0.000 0.261 99 M C 2.104 178.417 176.300 0.021 0.000 1.066 99 M CA 1.658 56.979 55.300 0.035 0.000 1.107 99 M CB -1.116 31.624 32.600 0.234 0.000 1.356 99 M HN 0.246 nan 8.290 nan 0.000 0.406 100 E N -0.008 120.232 120.200 0.067 0.000 2.118 100 E HA -0.228 4.124 4.350 0.003 0.000 0.195 100 E C 1.722 178.322 176.600 -0.000 0.000 0.992 100 E CA 1.334 57.760 56.400 0.044 0.000 0.804 100 E CB -0.116 29.615 29.700 0.052 0.000 0.741 100 E HN 0.430 nan 8.360 nan 0.000 0.458 101 D N 0.624 121.021 120.400 -0.006 0.000 2.117 101 D HA -0.125 4.517 4.640 0.003 0.000 0.198 101 D C 1.888 178.151 176.300 -0.063 0.000 0.982 101 D CA 0.567 54.553 54.000 -0.023 0.000 0.828 101 D CB -0.070 40.731 40.800 0.002 0.000 0.967 101 D HN 0.106 nan 8.370 nan 0.000 0.464 102 L N 0.077 121.242 121.223 -0.097 0.000 2.017 102 L HA -0.146 4.196 4.340 0.003 0.000 0.208 102 L C 2.390 179.145 176.870 -0.191 0.000 1.073 102 L CA 1.055 55.801 54.840 -0.158 0.000 0.745 102 L CB -0.389 41.454 42.059 -0.360 0.000 0.894 102 L HN -0.018 nan 8.230 nan 0.000 0.432 103 V N 0.185 120.006 119.914 -0.155 0.000 2.407 103 V HA -0.228 3.894 4.120 0.003 0.000 0.248 103 V C 2.655 178.696 176.094 -0.090 0.000 1.055 103 V CA 1.783 64.032 62.300 -0.085 0.000 1.049 103 V CB -1.074 30.759 31.823 0.018 0.000 0.662 103 V HN 0.661 nan 8.190 nan 0.000 0.455 104 G N -0.736 108.011 108.800 -0.087 0.000 2.418 104 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 104 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 104 G C 1.679 176.479 174.900 -0.167 0.000 1.158 104 G CA 1.477 46.523 45.100 -0.091 0.000 0.771 104 G HN 0.473 nan 8.290 nan 0.000 0.545 105 T N 1.211 115.616 114.554 -0.247 0.000 2.867 105 T HA 0.044 4.396 4.350 0.003 0.000 0.268 105 T C 2.400 176.744 174.700 -0.593 0.000 1.057 105 T CA 0.569 62.408 62.100 -0.435 0.000 1.136 105 T CB -0.097 68.438 68.868 -0.555 0.000 0.874 105 T HN 0.138 nan 8.240 nan 0.000 0.466 106 L N 0.552 121.482 121.223 -0.488 0.000 2.056 106 L HA -0.046 4.296 4.340 0.003 0.000 0.207 106 L C 2.685 179.416 176.870 -0.232 0.000 1.078 106 L CA 1.336 55.933 54.840 -0.405 0.000 0.749 106 L CB -0.470 41.472 42.059 -0.195 0.000 0.901 106 L HN 0.282 nan 8.230 nan 0.000 0.433 107 E N 0.212 120.323 120.200 -0.147 0.000 2.110 107 E HA -0.266 4.086 4.350 0.003 0.000 0.193 107 E C 2.224 178.763 176.600 -0.101 0.000 0.988 107 E CA 1.099 57.451 56.400 -0.080 0.000 0.804 107 E CB -0.150 29.526 29.700 -0.039 0.000 0.745 107 E HN 0.401 nan 8.360 nan 0.000 0.458 108 L N 0.805 121.939 121.223 -0.148 0.000 2.012 108 L HA -0.226 4.116 4.340 0.003 0.000 0.210 108 L C 2.174 178.962 176.870 -0.136 0.000 1.073 108 L CA 1.280 56.047 54.840 -0.123 0.000 0.748 108 L CB -0.082 41.887 42.059 -0.149 0.000 0.891 108 L HN 0.160 nan 8.230 nan 0.000 0.431 109 L N -0.464 120.594 121.223 -0.275 0.000 2.093 109 L HA -0.212 4.130 4.340 0.003 0.000 0.208 109 L C 2.850 179.517 176.870 -0.339 0.000 1.085 109 L CA 1.333 55.949 54.840 -0.375 0.000 0.755 109 L CB -0.568 41.134 42.059 -0.595 0.000 0.904 109 L HN 0.329 nan 8.230 nan 0.000 0.435 110 R N 0.404 120.776 120.500 -0.212 0.000 2.080 110 R HA -0.202 4.140 4.340 0.003 0.000 0.236 110 R C 1.855 178.188 176.300 0.055 0.000 1.137 110 R CA 2.215 58.275 56.100 -0.067 0.000 0.943 110 R CB -0.270 30.024 30.300 -0.010 0.000 0.846 110 R HN 0.318 nan 8.270 nan 0.000 0.431 111 D N 0.371 120.794 120.400 0.039 0.000 2.144 111 D HA -0.153 4.489 4.640 0.003 0.000 0.199 111 D C 1.759 178.153 176.300 0.156 0.000 0.984 111 D CA 1.324 55.373 54.000 0.082 0.000 0.834 111 D CB -0.160 40.669 40.800 0.049 0.000 0.955 111 D HN 0.503 nan 8.370 nan 0.000 0.465 112 E N -0.454 119.871 120.200 0.207 0.000 2.152 112 E HA -0.134 4.218 4.350 0.003 0.000 0.192 112 E C 1.910 178.878 176.600 0.612 0.000 0.983 112 E CA 0.412 57.040 56.400 0.379 0.000 0.818 112 E CB -0.090 29.843 29.700 0.388 0.000 0.758 112 E HN 0.313 nan 8.360 nan 0.000 0.467 113 Y N 1.570 122.052 120.300 0.305 0.000 2.224 113 Y HA -0.174 4.377 4.550 0.001 0.000 0.289 113 Y C 2.372 178.334 175.900 0.102 0.000 1.146 113 Y CA 0.932 59.227 58.100 0.325 0.000 1.182 113 Y CB -0.414 38.205 38.460 0.264 0.000 0.983 113 Y HN -0.085 nan 8.280 nan 0.000 0.524 114 K N 0.630 121.182 120.400 0.253 0.000 2.113 114 K HA -0.188 4.134 4.320 0.003 0.000 0.208 114 K C 1.728 178.343 176.600 0.026 0.000 1.047 114 K CA 1.591 57.943 56.287 0.109 0.000 0.928 114 K CB -0.269 32.289 32.500 0.097 0.000 0.716 114 K HN 0.247 nan 8.250 nan 0.000 0.446 115 Q N -0.746 119.086 119.800 0.054 0.000 2.046 115 Q HA 0.008 4.350 4.340 0.003 0.000 0.200 115 Q C 2.256 178.105 176.000 -0.251 0.000 0.975 115 Q CA 1.781 57.570 55.803 -0.024 0.000 0.836 115 Q CB -1.036 27.749 28.738 0.079 0.000 0.896 115 Q HN 0.480 nan 8.270 nan 0.000 0.428 116 G N 1.059 109.507 108.800 -0.587 0.000 2.432 116 G HA2 -0.182 3.780 3.960 0.003 0.000 0.219 116 G HA3 -0.182 3.780 3.960 0.003 0.000 0.219 116 G C 1.597 176.107 174.900 -0.650 0.000 1.135 116 G CA 0.521 44.740 45.100 -1.469 0.000 0.767 116 G HN 0.280 nan 8.290 nan 0.000 0.550 117 I N 0.445 120.810 120.570 -0.341 0.000 2.179 117 I HA -0.158 4.014 4.170 0.003 0.000 0.242 117 I C 2.767 178.782 176.117 -0.170 0.000 1.088 117 I CA 1.433 62.611 61.300 -0.202 0.000 1.357 117 I CB -0.196 37.749 38.000 -0.092 0.000 1.051 117 I HN 0.191 nan 8.210 nan 0.000 0.409 118 E N 0.492 120.608 120.200 -0.140 0.000 2.106 118 E HA -0.238 4.114 4.350 0.003 0.000 0.192 118 E C 1.982 178.508 176.600 -0.123 0.000 0.984 118 E CA 1.022 57.360 56.400 -0.104 0.000 0.806 118 E CB -0.201 29.457 29.700 -0.070 0.000 0.750 118 E HN 0.311 nan 8.360 nan 0.000 0.458 119 L N 0.609 121.725 121.223 -0.178 0.000 1.989 119 L HA -0.182 4.161 4.340 0.003 0.000 0.211 119 L C 2.350 179.133 176.870 -0.145 0.000 1.071 119 L CA 2.259 57.002 54.840 -0.162 0.000 0.749 119 L CB -1.087 40.839 42.059 -0.221 0.000 0.890 119 L HN 0.092 nan 8.230 nan 0.000 0.431 120 T N -1.702 112.736 114.554 -0.192 0.000 2.962 120 T HA -0.162 4.190 4.350 0.003 0.000 0.270 120 T C 1.597 176.237 174.700 -0.101 0.000 1.088 120 T CA 1.343 63.358 62.100 -0.141 0.000 1.127 120 T CB -0.392 68.374 68.868 -0.169 0.000 0.883 120 T HN 0.595 nan 8.240 nan 0.000 0.493 121 D N 0.632 120.971 120.400 -0.101 0.000 2.103 121 D HA -0.002 4.640 4.640 0.003 0.000 0.199 121 D C 2.187 178.453 176.300 -0.057 0.000 0.978 121 D CA 1.200 55.156 54.000 -0.074 0.000 0.829 121 D CB -0.042 40.715 40.800 -0.071 0.000 0.981 121 D HN 0.368 nan 8.370 nan 0.000 0.464 122 K N 0.152 120.518 120.400 -0.056 0.000 2.148 122 K HA -0.039 4.283 4.320 0.003 0.000 0.204 122 K C 2.089 178.667 176.600 -0.038 0.000 1.050 122 K CA 0.916 57.178 56.287 -0.041 0.000 0.942 122 K CB 0.033 32.511 32.500 -0.038 0.000 0.724 122 K HN 0.265 nan 8.250 nan 0.000 0.446 123 E N -0.204 119.969 120.200 -0.044 0.000 2.285 123 E HA -0.042 4.310 4.350 0.003 0.000 0.194 123 E C 0.704 177.283 176.600 -0.036 0.000 0.997 123 E CA 0.518 56.896 56.400 -0.037 0.000 0.845 123 E CB 0.145 29.821 29.700 -0.040 0.000 0.782 123 E HN 0.476 nan 8.360 nan 0.000 0.491 124 G N 3.006 111.781 108.800 -0.043 0.000 2.225 124 G HA2 -0.232 3.730 3.960 0.003 0.000 0.264 124 G HA3 -0.232 3.730 3.960 0.003 0.000 0.264 124 G C -0.349 174.526 174.900 -0.040 0.000 1.060 124 G CA 0.392 45.469 45.100 -0.040 0.000 0.833 124 G HN 0.238 nan 8.290 nan 0.000 0.498 125 D N 0.356 120.726 120.400 -0.049 0.000 2.479 125 D HA 0.324 4.966 4.640 0.003 0.000 0.218 125 D C 1.241 177.505 176.300 -0.060 0.000 1.131 125 D CA -0.491 53.479 54.000 -0.050 0.000 0.916 125 D CB 0.229 40.998 40.800 -0.051 0.000 1.022 125 D HN 0.272 nan 8.370 nan 0.000 0.515 126 D N 2.416 122.784 120.400 -0.053 0.000 2.144 126 D HA -0.122 4.520 4.640 0.003 0.000 0.200 126 D C 1.987 178.247 176.300 -0.067 0.000 0.978 126 D CA 0.740 54.706 54.000 -0.057 0.000 0.833 126 D CB 0.510 41.282 40.800 -0.046 0.000 0.961 126 D HN 0.278 nan 8.370 nan 0.000 0.470 127 V N 1.595 121.472 119.914 -0.061 0.000 2.255 127 V HA -0.242 3.880 4.120 0.003 0.000 0.247 127 V C 2.631 178.669 176.094 -0.094 0.000 1.051 127 V CA 2.056 64.314 62.300 -0.069 0.000 1.018 127 V CB -0.890 30.901 31.823 -0.053 0.000 0.641 127 V HN 0.217 nan 8.190 nan 0.000 0.445 128 T N 0.031 114.532 114.554 -0.089 0.000 2.759 128 T HA -0.224 4.128 4.350 0.003 0.000 0.269 128 T C 1.874 176.483 174.700 -0.151 0.000 1.042 128 T CA 1.652 63.686 62.100 -0.111 0.000 1.140 128 T CB -0.536 68.285 68.868 -0.079 0.000 0.864 128 T HN 0.573 nan 8.240 nan 0.000 0.455 129 N N 0.967 119.588 118.700 -0.130 0.000 2.069 129 N HA -0.181 4.561 4.740 0.003 0.000 0.191 129 N C 1.414 176.837 175.510 -0.145 0.000 1.031 129 N CA 1.607 54.574 53.050 -0.137 0.000 0.852 129 N CB -0.146 38.278 38.487 -0.105 0.000 1.018 129 N HN 0.205 nan 8.380 nan 0.000 0.423 130 D N 0.461 120.782 120.400 -0.132 0.000 2.144 130 D HA -0.070 4.572 4.640 0.003 0.000 0.200 130 D C 2.125 178.300 176.300 -0.208 0.000 0.978 130 D CA 0.534 54.455 54.000 -0.132 0.000 0.833 130 D CB -0.100 40.639 40.800 -0.101 0.000 0.961 130 D HN 0.295 nan 8.370 nan 0.000 0.470 131 M N -0.288 119.145 119.600 -0.278 0.000 2.115 131 M HA -0.217 4.265 4.480 0.003 0.000 0.258 131 M C 1.782 177.628 176.300 -0.757 0.000 1.071 131 M CA 1.186 56.173 55.300 -0.520 0.000 1.100 131 M CB -0.286 32.026 32.600 -0.479 0.000 1.292 131 M HN 0.101 nan 8.290 nan 0.000 0.415 132 L N 0.415 121.325 121.223 -0.522 0.000 2.043 132 L HA -0.239 4.103 4.340 0.003 0.000 0.212 132 L C 2.253 179.051 176.870 -0.120 0.000 1.075 132 L CA 1.816 56.439 54.840 -0.362 0.000 0.752 132 L CB -1.157 40.748 42.059 -0.256 0.000 0.891 132 L HN 0.383 nan 8.230 nan 0.000 0.432 133 I N -1.100 119.396 120.570 -0.124 0.000 2.179 133 I HA -0.304 3.868 4.170 0.003 0.000 0.242 133 I C 2.553 178.682 176.117 0.021 0.000 1.088 133 I CA 1.223 62.510 61.300 -0.023 0.000 1.357 133 I CB -0.591 37.383 38.000 -0.044 0.000 1.051 133 I HN 0.225 nan 8.210 nan 0.000 0.409 134 A N 1.200 123.987 122.820 -0.055 0.000 1.877 134 A HA -0.186 4.136 4.320 0.003 0.000 0.216 134 A C 2.071 179.787 177.584 0.222 0.000 1.186 134 A CA 1.417 53.471 52.037 0.028 0.000 0.620 134 A CB -0.816 18.163 19.000 -0.035 0.000 0.822 134 A HN 0.292 nan 8.150 nan 0.000 0.443 135 F N 0.313 120.336 119.950 0.122 0.000 2.126 135 F HA -0.124 4.402 4.527 -0.003 0.000 0.299 135 F C 2.168 178.113 175.800 0.242 0.000 1.096 135 F CA 1.232 59.353 58.000 0.202 0.000 1.255 135 F CB -1.005 38.242 39.000 0.411 0.000 0.997 135 F HN 0.265 nan 8.300 nan 0.000 0.479 136 K N 0.393 121.080 120.400 0.477 0.000 2.063 136 K HA -0.188 4.134 4.320 0.003 0.000 0.208 136 K C 2.281 179.008 176.600 0.211 0.000 1.048 136 K CA 1.351 57.834 56.287 0.327 0.000 0.928 136 K CB -0.299 32.364 32.500 0.271 0.000 0.713 136 K HN 0.153 nan 8.250 nan 0.000 0.442 137 A N 0.447 123.371 122.820 0.172 0.000 1.892 137 A HA -0.237 4.085 4.320 0.003 0.000 0.218 137 A C 2.195 179.843 177.584 0.107 0.000 1.188 137 A CA 2.406 54.511 52.037 0.113 0.000 0.631 137 A CB -1.068 17.980 19.000 0.081 0.000 0.822 137 A HN 0.475 nan 8.150 nan 0.000 0.447 138 S N -0.514 115.262 115.700 0.126 0.000 2.356 138 S HA -0.123 4.349 4.470 0.003 0.000 0.223 138 S C 1.930 176.604 174.600 0.124 0.000 1.032 138 S CA 1.371 59.604 58.200 0.054 0.000 1.005 138 S CB -0.583 62.656 63.200 0.065 0.000 0.867 138 S HN 0.468 nan 8.310 nan 0.000 0.449 139 I N 1.801 122.542 120.570 0.284 0.000 2.151 139 I HA -0.220 3.952 4.170 0.003 0.000 0.243 139 I C 2.162 178.438 176.117 0.266 0.000 1.080 139 I CA 1.666 63.181 61.300 0.358 0.000 1.339 139 I CB -0.500 37.633 38.000 0.222 0.000 1.039 139 I HN 0.286 nan 8.210 nan 0.000 0.409 140 D N 0.646 121.159 120.400 0.188 0.000 2.149 140 D HA -0.210 4.432 4.640 0.003 0.000 0.198 140 D C 2.088 178.521 176.300 0.222 0.000 0.990 140 D CA 1.183 55.287 54.000 0.173 0.000 0.839 140 D CB -0.196 40.678 40.800 0.124 0.000 0.948 140 D HN 0.340 nan 8.370 nan 0.000 0.460 141 K N -0.190 120.317 120.400 0.180 0.000 2.062 141 K HA -0.130 4.192 4.320 0.003 0.000 0.205 141 K C 2.033 178.779 176.600 0.243 0.000 1.051 141 K CA 0.834 57.269 56.287 0.247 0.000 0.941 141 K CB 0.074 32.628 32.500 0.090 0.000 0.719 141 K HN 0.162 nan 8.250 nan 0.000 0.440 142 H N 0.894 120.120 119.070 0.262 0.000 2.321 142 H HA -0.109 4.476 4.556 0.048 0.000 0.300 142 H C 2.248 177.762 175.328 0.310 0.000 1.087 142 H CA 1.623 57.841 56.048 0.284 0.000 1.319 142 H CB -0.253 29.743 29.762 0.390 0.000 1.379 142 H HN 0.222 nan 8.280 nan 0.000 0.501 143 I N -0.092 120.722 120.570 0.406 0.000 2.208 143 I HA -0.301 3.871 4.170 0.003 0.000 0.245 143 I C 2.655 178.953 176.117 0.302 0.000 1.097 143 I CA 1.347 62.833 61.300 0.310 0.000 1.363 143 I CB -0.290 37.843 38.000 0.221 0.000 1.051 143 I HN 0.305 nan 8.210 nan 0.000 0.413 144 W N 1.770 123.149 121.300 0.133 0.000 2.358 144 W HA -0.219 4.413 4.660 -0.046 0.000 0.303 144 W C 2.274 178.842 176.519 0.082 0.000 1.208 144 W CA 1.434 58.832 57.345 0.089 0.000 1.274 144 W CB -0.468 29.023 29.460 0.052 0.000 1.138 144 W HN -0.005 nan 8.180 nan 0.000 0.515 145 M N -0.629 118.693 119.600 -0.465 0.000 2.077 145 M HA -0.140 4.342 4.480 0.003 0.000 0.261 145 M C 2.144 178.188 176.300 -0.426 0.000 1.070 145 M CA 1.835 56.666 55.300 -0.783 0.000 1.125 145 M CB -1.097 31.045 32.600 -0.764 0.000 1.339 145 M HN -0.082 nan 8.290 nan 0.000 0.409 146 F N 0.841 120.758 119.950 -0.056 0.000 2.216 146 F HA -0.158 4.374 4.527 0.009 0.000 0.300 146 F C 2.425 178.290 175.800 0.108 0.000 1.085 146 F CA 1.290 59.309 58.000 0.032 0.000 1.326 146 F CB -0.529 38.482 39.000 0.017 0.000 1.027 146 F HN 0.046 nan 8.300 nan 0.000 0.497 147 K N -0.047 120.473 120.400 0.201 0.000 2.097 147 K HA -0.059 4.263 4.320 0.003 0.000 0.205 147 K C 2.344 179.010 176.600 0.109 0.000 1.050 147 K CA 1.117 57.504 56.287 0.166 0.000 0.938 147 K CB -0.522 32.077 32.500 0.165 0.000 0.718 147 K HN 0.238 nan 8.250 nan 0.000 0.442 148 A N 1.143 123.977 122.820 0.023 0.000 1.972 148 A HA -0.170 4.152 4.320 0.003 0.000 0.219 148 A C 1.953 179.547 177.584 0.016 0.000 1.169 148 A CA 1.045 53.081 52.037 -0.001 0.000 0.635 148 A CB -0.644 18.284 19.000 -0.120 0.000 0.810 148 A HN 0.364 nan 8.150 nan 0.000 0.446 149 F N 0.597 120.488 119.950 -0.097 0.000 2.134 149 F HA -0.089 4.442 4.527 0.006 0.000 0.299 149 F C 1.544 177.351 175.800 0.011 0.000 1.097 149 F CA 1.567 59.534 58.000 -0.055 0.000 1.264 149 F CB -0.210 38.759 39.000 -0.052 0.000 1.001 149 F HN 0.112 nan 8.300 nan 0.000 0.479 150 L N 0.239 121.492 121.223 0.050 0.000 2.610 150 L HA 0.148 4.490 4.340 0.003 0.000 0.232 150 L C 1.734 178.568 176.870 -0.060 0.000 1.149 150 L CA 0.682 55.504 54.840 -0.031 0.000 0.872 150 L CB -1.132 41.002 42.059 0.125 0.000 0.992 150 L HN 0.517 nan 8.230 nan 0.000 0.447 151 G N -0.377 108.387 108.800 -0.060 0.000 2.148 151 G HA2 -0.236 3.726 3.960 0.003 0.000 0.254 151 G HA3 -0.236 3.726 3.960 0.003 0.000 0.254 151 G C 0.268 175.177 174.900 0.015 0.000 0.981 151 G CA 0.084 45.164 45.100 -0.033 0.000 0.670 151 G HN 0.203 nan 8.290 nan 0.000 0.528 152 K N 0.019 120.446 120.400 0.044 0.000 2.185 152 K HA 0.844 5.166 4.320 0.003 0.000 0.240 152 K C 0.548 177.207 176.600 0.098 0.000 0.983 152 K CA -0.037 56.289 56.287 0.065 0.000 0.873 152 K CB 1.575 34.117 32.500 0.070 0.000 1.118 152 K HN 0.602 nan 8.250 nan 0.000 0.441 153 A N 1.856 124.735 122.820 0.097 0.000 2.322 153 A HA 0.389 4.711 4.320 0.003 0.000 0.269 153 A C -1.540 176.129 177.584 0.141 0.000 1.094 153 A CA -1.174 50.936 52.037 0.122 0.000 0.807 153 A CB -0.101 18.950 19.000 0.085 0.000 1.047 153 A HN 0.383 nan 8.150 nan 0.000 0.487 154 P HA -0.148 nan 4.420 nan 0.000 0.214 154 P C 0.789 178.166 177.300 0.130 0.000 1.163 154 P CA 1.260 64.478 63.100 0.195 0.000 0.889 154 P CB -0.053 31.779 31.700 0.219 0.000 0.790 155 L N -0.946 120.334 121.223 0.096 0.000 2.718 155 L HA 0.128 4.470 4.340 0.003 0.000 0.242 155 L C 0.191 177.097 176.870 0.059 0.000 1.203 155 L CA 0.143 55.025 54.840 0.070 0.000 1.011 155 L CB -1.193 40.897 42.059 0.053 0.000 1.250 155 L HN 0.131 nan 8.230 nan 0.000 0.437 156 E N 0.000 120.242 120.200 0.070 0.000 2.725 156 E HA 0.000 4.352 4.350 0.003 0.000 0.291 156 E CA 0.000 56.435 56.400 0.059 0.000 0.976 156 E CB 0.000 29.728 29.700 0.046 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440