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 2hr2_1_E DATA FIRST_RESID 2 DATA SEQUENCE KPLKEVVGAY LALSDAQRQL VAGEYDEAAA NCRRAXEISH TXPPEEAFDH DATA SEQUENCE AGFDAFCHAG LAEALAGLRS FDEALHSADK ALHYFNRRGE LNQDEGKLWI DATA SEQUENCE SAVYSRALAL DGLGRGAEAX PEFKKVVEXI EERKGETPGK ERXXEVAIDR DATA SEQUENCE IAQLGA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.568 176.600 -0.053 0.000 0.988 2 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 2 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 3 P HA -0.027 nan 4.420 nan 0.000 0.218 3 P C 1.475 178.718 177.300 -0.095 0.000 1.148 3 P CA 0.978 64.031 63.100 -0.077 0.000 0.822 3 P CB -0.014 31.651 31.700 -0.058 0.000 0.784 4 L N -0.300 120.880 121.223 -0.071 0.000 2.109 4 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 4 L C 2.067 178.893 176.870 -0.073 0.000 1.086 4 L CA 1.842 56.638 54.840 -0.072 0.000 0.760 4 L CB -0.843 41.183 42.059 -0.055 0.000 0.910 4 L HN -0.206 nan 8.230 nan 0.000 0.437 5 K N -0.485 119.878 120.400 -0.061 0.000 2.103 5 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 5 K C 1.891 178.453 176.600 -0.064 0.000 1.048 5 K CA 1.809 58.066 56.287 -0.051 0.000 0.930 5 K CB -0.105 32.371 32.500 -0.039 0.000 0.716 5 K HN 0.454 nan 8.250 nan 0.000 0.444 6 E N 0.244 120.387 120.200 -0.095 0.000 2.107 6 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 6 E C 2.008 178.493 176.600 -0.191 0.000 0.982 6 E CA 0.733 57.052 56.400 -0.136 0.000 0.809 6 E CB 0.112 29.713 29.700 -0.163 0.000 0.756 6 E HN 0.005 nan 8.360 nan 0.000 0.459 7 V N 0.821 120.616 119.914 -0.197 0.000 2.295 7 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 7 V C 2.266 178.345 176.094 -0.025 0.000 1.049 7 V CA 1.412 63.608 62.300 -0.173 0.000 1.024 7 V CB -0.319 31.432 31.823 -0.120 0.000 0.648 7 V HN 0.144 nan 8.190 nan 0.000 0.447 8 V N 0.787 120.676 119.914 -0.042 0.000 2.427 8 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 8 V C 2.630 178.762 176.094 0.063 0.000 1.051 8 V CA 2.003 64.308 62.300 0.007 0.000 1.048 8 V CB -1.380 30.430 31.823 -0.023 0.000 0.666 8 V HN 0.611 nan 8.190 nan 0.000 0.456 9 G N -0.191 108.620 108.800 0.018 0.000 2.440 9 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 9 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 9 G C 1.763 176.701 174.900 0.063 0.000 1.154 9 G CA 1.135 46.252 45.100 0.028 0.000 0.767 9 G HN 0.601 nan 8.290 nan 0.000 0.552 10 A N -0.124 122.720 122.820 0.039 0.000 1.873 10 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 10 A C 2.236 179.967 177.584 0.246 0.000 1.186 10 A CA 1.464 53.552 52.037 0.085 0.000 0.616 10 A CB -0.653 18.232 19.000 -0.192 0.000 0.823 10 A HN 0.359 nan 8.150 nan 0.000 0.442 11 Y N 0.229 120.584 120.300 0.091 0.000 2.165 11 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 11 Y C 2.230 178.221 175.900 0.150 0.000 1.155 11 Y CA 1.758 59.964 58.100 0.177 0.000 1.164 11 Y CB -0.317 38.203 38.460 0.101 0.000 0.978 11 Y HN 0.189 nan 8.280 nan 0.000 0.513 12 L N -1.458 119.909 121.223 0.239 0.000 2.156 12 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 12 L C 2.612 179.553 176.870 0.119 0.000 1.095 12 L CA 0.884 55.815 54.840 0.152 0.000 0.770 12 L CB -0.826 41.296 42.059 0.106 0.000 0.914 12 L HN 0.195 nan 8.230 nan 0.000 0.439 13 A N 0.137 123.030 122.820 0.122 0.000 1.902 13 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 13 A C 2.201 179.837 177.584 0.087 0.000 1.181 13 A CA 1.519 53.613 52.037 0.096 0.000 0.623 13 A CB -0.578 18.482 19.000 0.099 0.000 0.818 13 A HN 0.306 nan 8.150 nan 0.000 0.443 14 L N -0.157 121.133 121.223 0.111 0.000 2.056 14 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 14 L C 2.534 179.437 176.870 0.055 0.000 1.078 14 L CA 2.395 57.264 54.840 0.049 0.000 0.749 14 L CB -0.627 41.434 42.059 0.003 0.000 0.901 14 L HN 0.289 nan 8.230 nan 0.000 0.433 15 S N -0.201 115.552 115.700 0.088 0.000 2.368 15 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 15 S C 1.563 176.201 174.600 0.063 0.000 1.030 15 S CA 1.408 59.659 58.200 0.085 0.000 0.999 15 S CB -0.485 62.781 63.200 0.110 0.000 0.844 15 S HN 0.529 nan 8.310 nan 0.000 0.459 16 D N 1.773 122.209 120.400 0.061 0.000 2.104 16 D HA -0.041 4.598 4.640 -0.000 0.000 0.194 16 D C 2.169 178.491 176.300 0.038 0.000 0.994 16 D CA 1.318 55.345 54.000 0.045 0.000 0.830 16 D CB -0.582 40.245 40.800 0.044 0.000 0.959 16 D HN 0.377 nan 8.370 nan 0.000 0.452 17 A N 0.709 123.553 122.820 0.039 0.000 1.908 17 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 17 A C 2.132 179.740 177.584 0.041 0.000 1.181 17 A CA 1.744 53.803 52.037 0.037 0.000 0.627 17 A CB -0.724 18.294 19.000 0.030 0.000 0.818 17 A HN 0.249 nan 8.150 nan 0.000 0.445 18 Q N -0.900 118.923 119.800 0.038 0.000 2.124 18 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 18 Q C 2.351 178.371 176.000 0.034 0.000 0.977 18 Q CA 1.456 57.282 55.803 0.039 0.000 0.850 18 Q CB -0.151 28.609 28.738 0.037 0.000 0.901 18 Q HN 0.606 nan 8.270 nan 0.000 0.429 19 R N 0.285 120.803 120.500 0.029 0.000 2.115 19 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 19 R C 2.175 178.476 176.300 0.002 0.000 1.100 19 R CA 1.066 57.177 56.100 0.018 0.000 0.980 19 R CB -0.024 30.287 30.300 0.019 0.000 0.875 19 R HN 0.363 nan 8.270 nan 0.000 0.445 20 Q N 0.484 120.286 119.800 0.004 0.000 2.119 20 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 20 Q C 2.179 178.152 176.000 -0.045 0.000 0.972 20 Q CA 1.057 56.847 55.803 -0.021 0.000 0.847 20 Q CB -0.027 28.709 28.738 -0.003 0.000 0.903 20 Q HN 0.324 nan 8.270 nan 0.000 0.433 21 L N -0.234 121.001 121.223 0.021 0.000 2.017 21 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 21 L C 2.310 179.195 176.870 0.024 0.000 1.073 21 L CA 0.879 55.769 54.840 0.084 0.000 0.745 21 L CB -0.507 41.642 42.059 0.150 0.000 0.894 21 L HN 0.108 nan 8.230 nan 0.000 0.432 22 V N 0.072 119.995 119.914 0.015 0.000 2.407 22 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 22 V C 2.534 178.604 176.094 -0.041 0.000 1.055 22 V CA 1.816 64.119 62.300 0.004 0.000 1.049 22 V CB -0.827 31.001 31.823 0.008 0.000 0.662 22 V HN 0.500 nan 8.190 nan 0.000 0.455 23 A N -0.794 121.982 122.820 -0.074 0.000 2.208 23 A HA 0.362 4.682 4.320 -0.000 0.000 0.209 23 A C 2.006 179.478 177.584 -0.187 0.000 1.161 23 A CA 1.085 53.063 52.037 -0.098 0.000 0.782 23 A CB -0.445 18.510 19.000 -0.074 0.000 0.816 23 A HN 1.231 nan 8.150 nan 0.000 0.477 24 G N -0.531 108.060 108.800 -0.348 0.000 2.143 24 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.249 24 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.249 24 G C -0.110 174.356 174.900 -0.724 0.000 0.981 24 G CA 0.295 44.968 45.100 -0.712 0.000 0.665 24 G HN 0.637 nan 8.290 nan 0.000 0.528 25 E N 0.455 120.400 120.200 -0.424 0.000 1.979 25 E HA 0.372 4.722 4.350 -0.000 0.000 0.285 25 E C 0.763 177.278 176.600 -0.142 0.000 1.188 25 E CA -0.700 55.568 56.400 -0.220 0.000 1.214 25 E CB -0.022 29.613 29.700 -0.108 0.000 1.210 25 E HN 0.543 nan 8.360 nan 0.000 0.477 26 Y N 0.794 121.099 120.300 0.009 0.000 2.242 26 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 26 Y C 1.819 177.720 175.900 0.002 0.000 1.137 26 Y CA 0.653 58.757 58.100 0.007 0.000 1.181 26 Y CB -0.068 38.394 38.460 0.002 0.000 0.989 26 Y HN 0.328 nan 8.280 nan 0.000 0.527 27 D N 0.160 120.641 120.400 0.135 0.000 2.104 27 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 27 D C 2.346 178.679 176.300 0.056 0.000 0.994 27 D CA 1.886 55.932 54.000 0.075 0.000 0.830 27 D CB -0.329 40.499 40.800 0.047 0.000 0.959 27 D HN 0.558 nan 8.370 nan 0.000 0.452 28 E N 1.061 121.286 120.200 0.041 0.000 2.072 28 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 28 E C 2.106 178.730 176.600 0.040 0.000 0.985 28 E CA 1.431 57.849 56.400 0.030 0.000 0.801 28 E CB -0.819 28.888 29.700 0.013 0.000 0.750 28 E HN 0.319 nan 8.360 nan 0.000 0.452 29 A N 0.987 123.842 122.820 0.058 0.000 1.902 29 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 29 A C 2.840 180.463 177.584 0.065 0.000 1.181 29 A CA 2.558 54.637 52.037 0.070 0.000 0.623 29 A CB -0.780 18.289 19.000 0.116 0.000 0.818 29 A HN 0.999 nan 8.150 nan 0.000 0.443 30 A N -0.124 122.741 122.820 0.074 0.000 1.877 30 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 30 A C 2.531 180.137 177.584 0.036 0.000 1.186 30 A CA 2.227 54.295 52.037 0.053 0.000 0.620 30 A CB -1.093 17.938 19.000 0.051 0.000 0.822 30 A HN 1.092 nan 8.150 nan 0.000 0.443 31 A N 0.141 122.983 122.820 0.036 0.000 1.902 31 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 31 A C 1.936 179.536 177.584 0.028 0.000 1.181 31 A CA 1.880 53.935 52.037 0.029 0.000 0.623 31 A CB -0.642 18.374 19.000 0.027 0.000 0.818 31 A HN 0.536 nan 8.150 nan 0.000 0.443 32 N N -0.297 118.421 118.700 0.030 0.000 2.244 32 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 32 N C 1.674 177.198 175.510 0.023 0.000 1.016 32 N CA 1.414 54.483 53.050 0.031 0.000 0.866 32 N CB -0.783 37.724 38.487 0.035 0.000 0.980 32 N HN 0.536 nan 8.380 nan 0.000 0.430 33 C N 0.852 120.158 119.300 0.009 0.000 2.432 33 C HA 0.001 4.461 4.460 -0.000 0.000 0.277 33 C C 2.624 177.594 174.990 -0.032 0.000 1.249 33 C CA 0.360 59.361 59.018 -0.028 0.000 1.725 33 C CB -0.747 26.974 27.740 -0.032 0.000 2.028 33 C HN 0.489 nan 8.230 nan 0.000 0.477 34 R N 0.354 120.850 120.500 -0.006 0.000 2.081 34 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 34 R C 2.418 178.736 176.300 0.031 0.000 1.131 34 R CA 1.223 57.328 56.100 0.007 0.000 0.960 34 R CB -0.397 29.914 30.300 0.019 0.000 0.856 34 R HN 0.528 nan 8.270 nan 0.000 0.436 35 R N 1.077 121.598 120.500 0.034 0.000 2.096 35 R HA -0.030 4.309 4.340 -0.000 0.000 0.235 35 R C 0.805 177.145 176.300 0.066 0.000 1.127 35 R CA 1.018 57.145 56.100 0.045 0.000 0.968 35 R CB -0.137 30.186 30.300 0.039 0.000 0.861 35 R HN 0.171 nan 8.270 nan 0.000 0.440 39 I N 2.541 123.131 120.570 0.032 0.000 2.252 39 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 39 I C 2.930 178.975 176.117 -0.119 0.000 1.102 39 I CA 2.100 63.383 61.300 -0.029 0.000 1.385 39 I CB 0.047 38.029 38.000 -0.029 0.000 1.064 39 I HN 0.470 nan 8.210 nan 0.000 0.414 40 S N 0.037 115.630 115.700 -0.178 0.000 2.399 40 S HA -0.247 4.223 4.470 -0.000 0.000 0.231 40 S C 1.649 176.101 174.600 -0.246 0.000 1.022 40 S CA 1.287 59.249 58.200 -0.396 0.000 0.983 40 S CB -0.881 62.090 63.200 -0.381 0.000 0.803 40 S HN 0.556 nan 8.310 nan 0.000 0.480 41 H N 1.949 121.027 119.070 0.013 0.000 2.547 41 H HA 0.222 4.778 4.556 -0.000 0.000 0.266 41 H C 1.210 176.506 175.328 -0.053 0.000 0.988 41 H CA 0.695 56.725 56.048 -0.029 0.000 1.147 41 H CB 0.015 29.765 29.762 -0.020 0.000 1.365 41 H HN 0.652 nan 8.280 nan 0.000 0.589 45 P HA -0.046 nan 4.420 nan 0.000 0.221 45 P C 0.718 178.052 177.300 0.057 0.000 1.150 45 P CA 1.141 64.263 63.100 0.038 0.000 0.800 45 P CB 0.549 32.258 31.700 0.015 0.000 0.787 46 E N 0.008 120.230 120.200 0.036 0.000 2.511 46 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 46 E C 0.292 176.914 176.600 0.037 0.000 1.066 46 E CA 0.022 56.442 56.400 0.034 0.000 0.871 46 E CB -0.015 29.697 29.700 0.019 0.000 0.863 46 E HN 0.320 nan 8.360 nan 0.000 0.520 47 E N 0.995 121.223 120.200 0.047 0.000 2.146 47 E HA 0.283 4.633 4.350 -0.000 0.000 0.282 47 E C -0.920 175.726 176.600 0.076 0.000 0.989 47 E CA -0.444 55.979 56.400 0.039 0.000 0.799 47 E CB 0.927 30.631 29.700 0.007 0.000 1.088 47 E HN 0.079 nan 8.360 nan 0.000 0.397 48 A N 4.969 127.825 122.820 0.060 0.000 2.522 48 A HA 0.405 4.724 4.320 -0.000 0.000 0.256 48 A C -0.789 176.866 177.584 0.119 0.000 1.086 48 A CA 0.258 52.336 52.037 0.068 0.000 0.763 48 A CB -0.512 18.505 19.000 0.029 0.000 1.024 48 A HN 0.593 nan 8.150 nan 0.000 0.502 49 F N 1.699 121.573 119.950 -0.126 0.000 2.669 49 F HA 0.314 4.841 4.527 -0.000 0.000 0.315 49 F C -1.137 174.503 175.800 -0.266 0.000 1.109 49 F CA -0.911 56.932 58.000 -0.262 0.000 1.028 49 F CB 1.565 40.282 39.000 -0.472 0.000 1.287 49 F HN 0.511 nan 8.300 nan 0.000 0.452 50 D N 3.569 123.509 120.400 -0.765 0.000 2.517 50 D HA 0.189 4.829 4.640 -0.000 0.000 0.220 50 D C 0.924 176.937 176.300 -0.478 0.000 1.158 50 D CA 0.442 54.157 54.000 -0.474 0.000 0.992 50 D CB 0.034 40.590 40.800 -0.407 0.000 1.058 50 D HN 0.631 nan 8.370 nan 0.000 0.516 51 H N 1.496 120.548 119.070 -0.030 0.000 2.353 51 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 51 H C 2.023 177.349 175.328 -0.005 0.000 1.090 51 H CA 1.809 57.934 56.048 0.128 0.000 1.327 51 H CB 0.381 30.261 29.762 0.198 0.000 1.383 51 H HN 0.478 nan 8.280 nan 0.000 0.508 52 A N 0.418 123.268 122.820 0.050 0.000 1.865 52 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 52 A C 2.684 179.898 177.584 -0.617 0.000 1.191 52 A CA 1.756 53.726 52.037 -0.111 0.000 0.623 52 A CB -1.306 17.733 19.000 0.065 0.000 0.826 52 A HN 0.519 nan 8.150 nan 0.000 0.444 53 G N -1.616 106.782 108.800 -0.671 0.000 2.404 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 53 G C 1.483 175.872 174.900 -0.852 0.000 1.174 53 G CA 1.099 45.626 45.100 -0.954 0.000 0.780 53 G HN 0.453 nan 8.290 nan 0.000 0.537 54 F N 2.052 121.554 119.950 -0.747 0.000 2.102 54 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 54 F C 2.236 177.846 175.800 -0.315 0.000 1.105 54 F CA 1.857 59.495 58.000 -0.604 0.000 1.239 54 F CB -0.080 38.666 39.000 -0.424 0.000 0.991 54 F HN 0.079 nan 8.300 nan 0.000 0.474 55 D N 0.367 120.674 120.400 -0.155 0.000 2.144 55 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 55 D C 2.364 178.590 176.300 -0.122 0.000 0.984 55 D CA 1.402 55.325 54.000 -0.128 0.000 0.834 55 D CB -0.663 40.201 40.800 0.107 0.000 0.955 55 D HN 0.386 nan 8.370 nan 0.000 0.465 56 A N 0.323 123.009 122.820 -0.223 0.000 1.902 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 56 A C 1.938 179.580 177.584 0.096 0.000 1.181 56 A CA 0.902 52.836 52.037 -0.172 0.000 0.623 56 A CB -0.783 17.792 19.000 -0.708 0.000 0.818 56 A HN 0.096 nan 8.150 nan 0.000 0.443 57 F N -0.053 119.739 119.950 -0.262 0.000 2.134 57 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 57 F C 2.749 178.419 175.800 -0.216 0.000 1.097 57 F CA 0.341 58.244 58.000 -0.162 0.000 1.264 57 F CB -1.430 37.413 39.000 -0.262 0.000 1.001 57 F HN 0.257 nan 8.300 nan 0.000 0.479 58 C N -0.917 118.255 119.300 -0.212 0.000 2.432 58 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 58 C C 2.673 177.580 174.990 -0.138 0.000 1.249 58 C CA 1.054 59.904 59.018 -0.280 0.000 1.725 58 C CB -1.563 25.896 27.740 -0.469 0.000 2.028 58 C HN 0.490 nan 8.230 nan 0.000 0.477 59 H N 0.580 119.638 119.070 -0.020 0.000 2.387 59 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 59 H C 2.349 177.720 175.328 0.071 0.000 1.090 59 H CA 1.562 57.628 56.048 0.031 0.000 1.332 59 H CB -0.102 29.681 29.762 0.036 0.000 1.386 59 H HN 0.499 nan 8.280 nan 0.000 0.516 60 A N 0.423 123.375 122.820 0.220 0.000 1.877 60 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 60 A C 2.678 180.336 177.584 0.122 0.000 1.186 60 A CA 1.516 53.673 52.037 0.201 0.000 0.620 60 A CB -1.233 17.911 19.000 0.239 0.000 0.822 60 A HN 0.505 nan 8.150 nan 0.000 0.443 61 G N -0.236 108.611 108.800 0.079 0.000 2.440 61 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 61 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 61 G C 1.493 176.431 174.900 0.064 0.000 1.154 61 G CA 1.271 46.406 45.100 0.058 0.000 0.767 61 G HN 0.492 nan 8.290 nan 0.000 0.552 62 L N 1.404 122.662 121.223 0.057 0.000 2.046 62 L HA 0.163 4.502 4.340 -0.000 0.000 0.208 62 L C 3.026 179.935 176.870 0.064 0.000 1.077 62 L CA 2.126 57.002 54.840 0.060 0.000 0.747 62 L CB -0.789 41.308 42.059 0.064 0.000 0.896 62 L HN 0.232 nan 8.230 nan 0.000 0.432 63 A N -0.843 122.031 122.820 0.089 0.000 1.902 63 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 63 A C 2.338 179.939 177.584 0.028 0.000 1.181 63 A CA 1.758 53.838 52.037 0.071 0.000 0.623 63 A CB -0.728 18.332 19.000 0.099 0.000 0.818 63 A HN 0.632 nan 8.150 nan 0.000 0.443 64 E N -0.105 120.119 120.200 0.041 0.000 2.077 64 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 64 E C 2.140 178.665 176.600 -0.125 0.000 0.989 64 E CA 1.033 57.439 56.400 0.009 0.000 0.800 64 E CB -0.259 29.488 29.700 0.079 0.000 0.746 64 E HN 0.525 nan 8.360 nan 0.000 0.452 65 A N 1.134 123.924 122.820 -0.050 0.000 1.877 65 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 65 A C 2.225 179.688 177.584 -0.201 0.000 1.186 65 A CA 1.236 53.228 52.037 -0.074 0.000 0.620 65 A CB -0.716 18.346 19.000 0.104 0.000 0.822 65 A HN 0.314 nan 8.150 nan 0.000 0.443 66 L N -0.794 120.364 121.223 -0.109 0.000 2.083 66 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 66 L C 3.062 179.797 176.870 -0.225 0.000 1.083 66 L CA 0.965 55.729 54.840 -0.126 0.000 0.752 66 L CB -0.512 41.517 42.059 -0.050 0.000 0.899 66 L HN 0.446 nan 8.230 nan 0.000 0.433 67 A N 0.316 123.024 122.820 -0.186 0.000 1.898 67 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 67 A C 2.418 179.837 177.584 -0.275 0.000 1.181 67 A CA 1.615 53.563 52.037 -0.147 0.000 0.620 67 A CB -1.207 17.777 19.000 -0.025 0.000 0.819 67 A HN 0.429 nan 8.150 nan 0.000 0.442 68 G N -0.193 108.302 108.800 -0.507 0.000 2.422 68 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 68 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 68 G C 1.382 176.078 174.900 -0.340 0.000 1.146 68 G CA 1.014 45.674 45.100 -0.734 0.000 0.769 68 G HN 0.456 nan 8.290 nan 0.000 0.547 69 L N -0.775 120.272 121.223 -0.294 0.000 2.599 69 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 69 L C 1.239 177.942 176.870 -0.279 0.000 1.141 69 L CA 0.009 54.754 54.840 -0.159 0.000 0.877 69 L CB -0.008 41.991 42.059 -0.099 0.000 1.009 69 L HN 0.208 nan 8.230 nan 0.000 0.447 70 R N -0.905 119.284 120.500 -0.518 0.000 3.776 70 R HA -0.155 4.185 4.340 -0.000 0.000 0.312 70 R C 0.527 176.211 176.300 -1.026 0.000 1.181 70 R CA 0.654 56.119 56.100 -1.057 0.000 0.836 70 R CB -2.420 27.585 30.300 -0.492 0.000 1.324 70 R HN 0.200 nan 8.270 nan 0.000 0.501 71 S N 0.362 115.665 115.700 -0.661 0.000 3.681 71 S HA 0.324 4.794 4.470 -0.000 0.000 0.203 71 S C 0.970 175.406 174.600 -0.273 0.000 1.408 71 S CA -0.780 57.215 58.200 -0.343 0.000 0.942 71 S CB -0.049 63.048 63.200 -0.170 0.000 1.437 71 S HN 0.298 nan 8.310 nan 0.000 0.482 72 F N 1.364 121.303 119.950 -0.019 0.000 2.234 72 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 72 F C 2.247 178.028 175.800 -0.032 0.000 1.087 72 F CA 0.664 58.644 58.000 -0.035 0.000 1.340 72 F CB -0.528 38.447 39.000 -0.041 0.000 1.031 72 F HN 0.417 nan 8.300 nan 0.000 0.500 73 D N 0.434 120.925 120.400 0.151 0.000 2.084 73 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 73 D C 1.995 178.376 176.300 0.136 0.000 0.990 73 D CA 1.513 55.574 54.000 0.101 0.000 0.826 73 D CB -0.133 40.735 40.800 0.114 0.000 0.971 73 D HN 0.324 nan 8.370 nan 0.000 0.453 74 E N -0.085 120.197 120.200 0.136 0.000 2.110 74 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 74 E C 2.098 178.773 176.600 0.124 0.000 0.988 74 E CA 0.832 57.325 56.400 0.156 0.000 0.804 74 E CB -0.118 29.630 29.700 0.080 0.000 0.745 74 E HN 0.315 nan 8.360 nan 0.000 0.458 75 A N 1.510 124.373 122.820 0.072 0.000 1.877 75 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 75 A C 2.190 179.807 177.584 0.055 0.000 1.186 75 A CA 1.111 53.185 52.037 0.061 0.000 0.620 75 A CB -0.582 18.453 19.000 0.058 0.000 0.822 75 A HN 0.227 nan 8.150 nan 0.000 0.443 76 L N -0.541 120.692 121.223 0.016 0.000 2.042 76 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 76 L C 2.352 179.172 176.870 -0.084 0.000 1.076 76 L CA 2.287 57.086 54.840 -0.069 0.000 0.749 76 L CB -0.898 41.065 42.059 -0.160 0.000 0.893 76 L HN 0.527 nan 8.230 nan 0.000 0.432 77 H N -1.570 117.509 119.070 0.016 0.000 2.353 77 H HA -0.096 4.459 4.556 -0.000 0.000 0.300 77 H C 2.463 177.776 175.328 -0.024 0.000 1.090 77 H CA 1.546 57.590 56.048 -0.007 0.000 1.327 77 H CB -0.295 29.464 29.762 -0.004 0.000 1.383 77 H HN 0.433 nan 8.280 nan 0.000 0.508 78 S N 0.196 115.982 115.700 0.142 0.000 2.368 78 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 78 S C 2.412 177.058 174.600 0.076 0.000 1.029 78 S CA 0.954 59.225 58.200 0.118 0.000 0.988 78 S CB -0.205 63.108 63.200 0.189 0.000 0.838 78 S HN 0.486 nan 8.310 nan 0.000 0.462 79 A N 1.508 124.379 122.820 0.084 0.000 1.902 79 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 79 A C 1.867 179.503 177.584 0.086 0.000 1.181 79 A CA 1.935 54.030 52.037 0.098 0.000 0.623 79 A CB -0.895 18.147 19.000 0.070 0.000 0.818 79 A HN 0.537 nan 8.150 nan 0.000 0.443 80 D N -0.322 120.103 120.400 0.043 0.000 2.144 80 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 80 D C 2.132 178.450 176.300 0.031 0.000 0.984 80 D CA 1.497 55.524 54.000 0.045 0.000 0.834 80 D CB -0.252 40.562 40.800 0.024 0.000 0.955 80 D HN 0.323 nan 8.370 nan 0.000 0.465 81 K N 0.368 120.720 120.400 -0.080 0.000 2.148 81 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 81 K C 2.242 178.788 176.600 -0.089 0.000 1.050 81 K CA 0.851 57.011 56.287 -0.212 0.000 0.942 81 K CB -0.598 31.493 32.500 -0.681 0.000 0.724 81 K HN 0.328 nan 8.250 nan 0.000 0.446 82 A N 0.779 123.601 122.820 0.004 0.000 1.897 82 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 82 A C 2.223 179.893 177.584 0.142 0.000 1.181 82 A CA 1.296 53.395 52.037 0.103 0.000 0.620 82 A CB -0.458 18.709 19.000 0.278 0.000 0.821 82 A HN 0.357 nan 8.150 nan 0.000 0.443 83 L N -1.414 119.945 121.223 0.226 0.000 2.201 83 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 83 L C 2.495 179.440 176.870 0.125 0.000 1.105 83 L CA 1.439 56.425 54.840 0.243 0.000 0.775 83 L CB -0.625 41.578 42.059 0.239 0.000 0.913 83 L HN 0.632 nan 8.230 nan 0.000 0.440 84 H N -0.836 118.250 119.070 0.028 0.000 2.387 84 H HA -0.277 4.279 4.556 -0.000 0.000 0.299 84 H C 2.103 177.417 175.328 -0.024 0.000 1.099 84 H CA 2.069 58.119 56.048 0.003 0.000 1.315 84 H CB -0.017 29.743 29.762 -0.003 0.000 1.380 84 H HN 0.369 nan 8.280 nan 0.000 0.513 85 Y N -0.480 119.723 120.300 -0.162 0.000 2.206 85 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 85 Y C 1.579 177.237 175.900 -0.403 0.000 1.123 85 Y CA 1.363 59.281 58.100 -0.303 0.000 1.142 85 Y CB -0.566 37.668 38.460 -0.377 0.000 1.006 85 Y HN 0.142 nan 8.280 nan 0.000 0.518 86 F N 1.023 120.763 119.950 -0.350 0.000 2.171 86 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 86 F C 2.081 177.269 175.800 -1.020 0.000 1.090 86 F CA 1.421 58.867 58.000 -0.924 0.000 1.293 86 F CB -0.924 37.274 39.000 -1.336 0.000 1.013 86 F HN 0.152 nan 8.300 nan 0.000 0.486 87 N N -0.105 118.389 118.700 -0.342 0.000 2.309 87 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 87 N C 1.948 177.335 175.510 -0.205 0.000 1.018 87 N CA 0.730 53.697 53.050 -0.139 0.000 0.876 87 N CB -0.123 38.360 38.487 -0.007 0.000 0.972 87 N HN 0.217 nan 8.380 nan 0.000 0.434 88 R N 0.545 120.847 120.500 -0.331 0.000 2.055 88 R HA 0.190 4.530 4.340 -0.000 0.000 0.221 88 R C 1.158 177.263 176.300 -0.326 0.000 1.154 88 R CA 0.757 56.678 56.100 -0.300 0.000 0.975 88 R CB -0.159 29.942 30.300 -0.332 0.000 0.869 88 R HN 0.184 nan 8.270 nan 0.000 0.437 89 R N 0.651 120.826 120.500 -0.541 0.000 2.577 89 R HA 0.253 4.593 4.340 -0.000 0.000 0.344 89 R C 0.324 176.341 176.300 -0.472 0.000 1.037 89 R CA -0.112 55.690 56.100 -0.498 0.000 1.102 89 R CB 1.290 31.261 30.300 -0.549 0.000 1.313 89 R HN 0.073 nan 8.270 nan 0.000 0.561 90 G N 0.934 109.433 108.800 -0.502 0.000 2.444 90 G HA2 0.181 4.141 3.960 -0.000 0.000 0.268 90 G HA3 0.181 4.141 3.960 -0.000 0.000 0.268 90 G C -0.570 174.303 174.900 -0.045 0.000 1.203 90 G CA -0.272 44.609 45.100 -0.366 0.000 0.835 90 G HN 0.152 nan 8.290 nan 0.000 0.543 91 E N 1.571 121.874 120.200 0.171 0.000 2.186 91 E HA 0.139 4.489 4.350 -0.000 0.000 0.255 91 E C 0.600 177.395 176.600 0.325 0.000 0.881 91 E CA -0.739 55.807 56.400 0.243 0.000 0.752 91 E CB 2.004 31.796 29.700 0.154 0.000 1.176 91 E HN 0.325 nan 8.360 nan 0.000 0.421 92 L N 3.529 124.972 121.223 0.367 0.000 2.083 92 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 92 L C 1.053 177.968 176.870 0.076 0.000 1.083 92 L CA 1.817 56.765 54.840 0.181 0.000 0.752 92 L CB -0.033 42.001 42.059 -0.041 0.000 0.899 92 L HN 0.426 nan 8.230 nan 0.000 0.433 93 N N -0.305 118.439 118.700 0.074 0.000 2.362 93 N HA 0.049 4.789 4.740 -0.000 0.000 0.204 93 N C -0.076 175.467 175.510 0.054 0.000 1.166 93 N CA 0.165 53.240 53.050 0.042 0.000 0.831 93 N CB 0.155 38.660 38.487 0.031 0.000 1.008 93 N HN 0.497 nan 8.380 nan 0.000 0.472 94 Q N -0.213 119.635 119.800 0.081 0.000 2.306 94 Q HA 0.192 4.532 4.340 -0.000 0.000 0.269 94 Q C 0.365 176.408 176.000 0.072 0.000 1.053 94 Q CA -0.568 55.286 55.803 0.085 0.000 0.879 94 Q CB 1.089 29.900 28.738 0.122 0.000 1.344 94 Q HN -0.072 nan 8.270 nan 0.000 0.464 95 D N 0.982 121.425 120.400 0.071 0.000 2.158 95 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 95 D C 1.465 177.769 176.300 0.008 0.000 0.995 95 D CA 1.494 55.519 54.000 0.042 0.000 0.846 95 D CB 0.158 40.995 40.800 0.061 0.000 0.941 95 D HN 0.651 nan 8.370 nan 0.000 0.456 96 E N 0.134 120.375 120.200 0.069 0.000 2.169 96 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 96 E C 2.145 178.727 176.600 -0.029 0.000 1.016 96 E CA 1.482 57.917 56.400 0.058 0.000 0.817 96 E CB -0.402 29.482 29.700 0.305 0.000 0.736 96 E HN 0.346 nan 8.360 nan 0.000 0.462 97 G N 0.754 109.580 108.800 0.042 0.000 2.450 97 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 97 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 97 G C 1.441 176.296 174.900 -0.075 0.000 1.130 97 G CA 0.979 46.102 45.100 0.039 0.000 0.760 97 G HN 0.249 nan 8.290 nan 0.000 0.557 98 K N -0.257 120.087 120.400 -0.093 0.000 2.097 98 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 98 K C 2.393 178.912 176.600 -0.136 0.000 1.049 98 K CA 0.656 56.879 56.287 -0.107 0.000 0.933 98 K CB -0.214 32.235 32.500 -0.085 0.000 0.717 98 K HN 0.289 nan 8.250 nan 0.000 0.442 99 L N -0.500 120.600 121.223 -0.205 0.000 2.217 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 99 L C 2.325 179.023 176.870 -0.286 0.000 1.107 99 L CA 0.419 55.135 54.840 -0.207 0.000 0.783 99 L CB -0.347 41.553 42.059 -0.265 0.000 0.919 99 L HN 0.371 nan 8.230 nan 0.000 0.442 100 W N 1.472 122.245 121.300 -0.877 0.000 2.354 100 W HA -0.175 4.485 4.660 -0.000 0.000 0.315 100 W C 2.274 178.566 176.519 -0.377 0.000 1.206 100 W CA 1.338 58.067 57.345 -1.028 0.000 1.290 100 W CB -0.574 28.336 29.460 -0.917 0.000 1.152 100 W HN 0.019 nan 8.180 nan 0.000 0.489 101 I N 0.262 120.760 120.570 -0.119 0.000 2.208 101 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 101 I C 2.820 178.933 176.117 -0.007 0.000 1.097 101 I CA 1.848 63.070 61.300 -0.130 0.000 1.363 101 I CB -1.003 36.902 38.000 -0.159 0.000 1.051 101 I HN -0.067 nan 8.210 nan 0.000 0.413 102 S N 0.614 116.316 115.700 0.004 0.000 2.359 102 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 102 S C 2.224 176.916 174.600 0.152 0.000 1.035 102 S CA 1.604 59.855 58.200 0.085 0.000 1.018 102 S CB -0.249 62.981 63.200 0.051 0.000 0.876 102 S HN 0.486 nan 8.310 nan 0.000 0.448 103 A N 0.611 123.519 122.820 0.148 0.000 1.933 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 103 A C 2.341 180.017 177.584 0.153 0.000 1.175 103 A CA 1.764 53.916 52.037 0.191 0.000 0.628 103 A CB -0.950 18.234 19.000 0.307 0.000 0.814 103 A HN 0.473 nan 8.150 nan 0.000 0.444 104 V N -1.530 118.471 119.914 0.146 0.000 2.358 104 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 104 V C 2.332 178.442 176.094 0.027 0.000 1.047 104 V CA 2.023 64.368 62.300 0.075 0.000 1.035 104 V CB -0.989 30.850 31.823 0.027 0.000 0.658 104 V HN 0.709 nan 8.190 nan 0.000 0.452 105 Y N 1.373 121.644 120.300 -0.048 0.000 2.145 105 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 105 Y C 2.771 178.638 175.900 -0.056 0.000 1.145 105 Y CA 1.804 59.874 58.100 -0.049 0.000 1.148 105 Y CB -0.409 38.058 38.460 0.012 0.000 0.981 105 Y HN 0.200 nan 8.280 nan 0.000 0.507 106 S N 0.201 115.893 115.700 -0.012 0.000 2.370 106 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 106 S C 2.065 176.595 174.600 -0.116 0.000 1.033 106 S CA 1.507 59.664 58.200 -0.071 0.000 1.011 106 S CB -0.403 62.821 63.200 0.040 0.000 0.852 106 S HN 0.475 nan 8.310 nan 0.000 0.457 107 R N 1.175 121.617 120.500 -0.097 0.000 2.081 107 R HA -0.068 4.271 4.340 -0.000 0.000 0.235 107 R C 2.355 178.502 176.300 -0.255 0.000 1.131 107 R CA 1.323 57.349 56.100 -0.123 0.000 0.960 107 R CB -0.462 29.795 30.300 -0.071 0.000 0.856 107 R HN 0.378 nan 8.270 nan 0.000 0.436 108 A N 0.961 123.524 122.820 -0.428 0.000 1.877 108 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 108 A C 2.182 179.361 177.584 -0.674 0.000 1.186 108 A CA 1.244 52.793 52.037 -0.814 0.000 0.620 108 A CB -0.564 17.505 19.000 -1.551 0.000 0.822 108 A HN 0.346 nan 8.150 nan 0.000 0.443 109 L N -0.828 120.104 121.223 -0.485 0.000 2.083 109 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 109 L C 3.092 179.796 176.870 -0.276 0.000 1.083 109 L CA 1.071 55.764 54.840 -0.245 0.000 0.752 109 L CB -0.577 41.358 42.059 -0.206 0.000 0.899 109 L HN 0.454 nan 8.230 nan 0.000 0.433 110 A N 0.192 122.910 122.820 -0.170 0.000 1.873 110 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 110 A C 2.248 179.687 177.584 -0.243 0.000 1.186 110 A CA 1.277 53.260 52.037 -0.090 0.000 0.616 110 A CB -0.694 18.322 19.000 0.027 0.000 0.823 110 A HN 0.325 nan 8.150 nan 0.000 0.442 111 L N -0.482 120.611 121.223 -0.217 0.000 2.042 111 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 111 L C 2.441 179.187 176.870 -0.207 0.000 1.076 111 L CA 1.710 56.437 54.840 -0.189 0.000 0.749 111 L CB -0.538 41.416 42.059 -0.175 0.000 0.893 111 L HN 0.402 nan 8.230 nan 0.000 0.432 112 D N 0.077 120.338 120.400 -0.231 0.000 2.097 112 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 112 D C 2.131 178.231 176.300 -0.334 0.000 0.984 112 D CA 1.453 55.348 54.000 -0.175 0.000 0.826 112 D CB -0.152 40.636 40.800 -0.020 0.000 0.973 112 D HN 0.212 nan 8.370 nan 0.000 0.460 113 G N 0.090 108.464 108.800 -0.710 0.000 2.448 113 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 113 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 113 G C 1.625 176.217 174.900 -0.514 0.000 1.127 113 G CA 0.337 44.744 45.100 -1.155 0.000 0.766 113 G HN 0.372 nan 8.290 nan 0.000 0.552 114 L N 0.301 121.331 121.223 -0.321 0.000 2.591 114 L HA 0.277 4.617 4.340 -0.000 0.000 0.228 114 L C 1.953 178.772 176.870 -0.085 0.000 1.133 114 L CA 0.380 55.154 54.840 -0.109 0.000 0.880 114 L CB 0.063 42.081 42.059 -0.068 0.000 1.033 114 L HN 0.334 nan 8.230 nan 0.000 0.450 115 G N 0.891 109.624 108.800 -0.111 0.000 2.143 115 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 115 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 115 G C 0.436 175.302 174.900 -0.056 0.000 0.991 115 G CA -0.170 44.888 45.100 -0.069 0.000 0.689 115 G HN 0.425 nan 8.290 nan 0.000 0.522 116 R N 0.527 120.984 120.500 -0.071 0.000 4.017 116 R HA 0.417 4.757 4.340 -0.000 0.000 0.272 116 R C 2.002 178.272 176.300 -0.049 0.000 1.516 116 R CA 0.251 56.318 56.100 -0.056 0.000 1.519 116 R CB 0.169 30.431 30.300 -0.063 0.000 1.422 116 R HN 0.256 nan 8.270 nan 0.000 0.719 117 G N 0.620 109.402 108.800 -0.031 0.000 2.432 117 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 117 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 117 G C 1.441 176.344 174.900 0.005 0.000 1.135 117 G CA 0.821 45.918 45.100 -0.005 0.000 0.767 117 G HN 0.506 nan 8.290 nan 0.000 0.550 118 A N 0.810 123.626 122.820 -0.007 0.000 1.972 118 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 118 A C 2.153 179.732 177.584 -0.008 0.000 1.169 118 A CA 1.878 53.913 52.037 -0.004 0.000 0.635 118 A CB -0.251 18.744 19.000 -0.008 0.000 0.810 118 A HN 0.490 nan 8.150 nan 0.000 0.446 119 E N -0.318 119.868 120.200 -0.024 0.000 2.276 119 E HA 0.281 4.630 4.350 -0.000 0.000 0.193 119 E C 1.188 177.751 176.600 -0.062 0.000 0.983 119 E CA 0.153 56.530 56.400 -0.039 0.000 0.861 119 E CB -0.087 29.583 29.700 -0.050 0.000 0.817 119 E HN 0.608 nan 8.360 nan 0.000 0.485 123 E N 0.041 120.203 120.200 -0.064 0.000 2.072 123 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 123 E C 1.673 178.205 176.600 -0.114 0.000 0.985 123 E CA 1.020 57.339 56.400 -0.135 0.000 0.801 123 E CB -0.315 29.232 29.700 -0.255 0.000 0.750 123 E HN 0.353 nan 8.360 nan 0.000 0.452 124 F N 1.662 121.609 119.950 -0.005 0.000 2.171 124 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 124 F C 2.630 178.435 175.800 0.009 0.000 1.090 124 F CA 1.026 59.036 58.000 0.016 0.000 1.293 124 F CB -0.584 38.420 39.000 0.006 0.000 1.013 124 F HN -0.130 nan 8.300 nan 0.000 0.486 125 K N -0.021 120.481 120.400 0.169 0.000 2.057 125 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 125 K C 2.031 178.653 176.600 0.036 0.000 1.049 125 K CA 1.433 57.769 56.287 0.081 0.000 0.931 125 K CB -0.593 31.936 32.500 0.048 0.000 0.714 125 K HN 0.322 nan 8.250 nan 0.000 0.440 126 K N 0.435 120.843 120.400 0.013 0.000 2.097 126 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 126 K C 1.972 178.541 176.600 -0.051 0.000 1.049 126 K CA 1.255 57.522 56.287 -0.034 0.000 0.933 126 K CB -0.216 32.255 32.500 -0.047 0.000 0.717 126 K HN 0.074 nan 8.250 nan 0.000 0.442 127 V N 0.439 120.355 119.914 0.002 0.000 2.295 127 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 127 V C 2.229 178.311 176.094 -0.019 0.000 1.049 127 V CA 1.657 63.962 62.300 0.008 0.000 1.024 127 V CB -0.216 31.693 31.823 0.144 0.000 0.648 127 V HN 0.164 nan 8.190 nan 0.000 0.447 128 V N -0.708 119.215 119.914 0.014 0.000 2.343 128 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 128 V C 1.396 177.465 176.094 -0.042 0.000 1.051 128 V CA 1.224 63.518 62.300 -0.010 0.000 1.036 128 V CB -0.553 31.276 31.823 0.010 0.000 0.654 128 V HN 0.598 nan 8.190 nan 0.000 0.451 132 E N 1.963 122.119 120.200 -0.074 0.000 2.031 132 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 132 E C 1.526 178.089 176.600 -0.063 0.000 0.994 132 E CA 1.725 58.089 56.400 -0.059 0.000 0.800 132 E CB 0.028 29.697 29.700 -0.051 0.000 0.752 132 E HN 0.438 nan 8.360 nan 0.000 0.447 133 E N 0.720 120.872 120.200 -0.079 0.000 2.085 133 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 133 E C 1.095 177.651 176.600 -0.074 0.000 0.994 133 E CA 0.312 56.665 56.400 -0.078 0.000 0.801 133 E CB -0.081 29.556 29.700 -0.105 0.000 0.743 133 E HN 0.018 nan 8.360 nan 0.000 0.453 134 R N 2.213 122.660 120.500 -0.089 0.000 2.404 134 R HA -0.004 4.336 4.340 -0.000 0.000 0.315 134 R C -0.763 175.508 176.300 -0.049 0.000 1.032 134 R CA 0.208 56.263 56.100 -0.074 0.000 0.992 134 R CB 0.330 30.575 30.300 -0.092 0.000 0.959 134 R HN -0.147 nan 8.270 nan 0.000 0.428 135 K N 3.446 123.826 120.400 -0.032 0.000 2.276 135 K HA 0.402 4.722 4.320 -0.000 0.000 0.285 135 K C -0.258 176.331 176.600 -0.018 0.000 1.062 135 K CA 0.203 56.477 56.287 -0.022 0.000 0.918 135 K CB 1.584 34.077 32.500 -0.012 0.000 1.055 135 K HN 0.924 nan 8.250 nan 0.000 0.477 136 G N 0.517 109.306 108.800 -0.019 0.000 2.465 136 G HA2 0.106 4.066 3.960 -0.000 0.000 0.681 136 G HA3 0.106 4.066 3.960 -0.000 0.000 0.681 136 G C -0.723 174.163 174.900 -0.023 0.000 1.340 136 G CA -0.700 44.391 45.100 -0.016 0.000 0.884 136 G HN 0.678 nan 8.290 nan 0.000 0.650 137 E N -0.358 119.831 120.200 -0.019 0.000 2.465 137 E HA 0.526 4.876 4.350 -0.000 0.000 0.260 137 E C 0.601 177.182 176.600 -0.032 0.000 0.980 137 E CA 0.802 57.188 56.400 -0.023 0.000 0.927 137 E CB 0.448 30.139 29.700 -0.016 0.000 0.934 137 E HN 1.416 nan 8.360 nan 0.000 0.459 138 T N 5.668 120.197 114.554 -0.042 0.000 3.241 138 T HA 0.434 4.784 4.350 -0.000 0.000 0.387 138 T C -2.499 172.167 174.700 -0.057 0.000 1.451 138 T CA -0.943 61.123 62.100 -0.056 0.000 1.363 138 T CB 0.952 69.776 68.868 -0.073 0.000 1.074 138 T HN 0.406 nan 8.240 nan 0.000 0.598 139 P HA 0.230 nan 4.420 nan 0.000 0.264 139 P C 1.151 178.417 177.300 -0.058 0.000 1.183 139 P CA 1.043 64.118 63.100 -0.041 0.000 0.763 139 P CB 0.290 31.973 31.700 -0.028 0.000 0.807 140 G N 2.805 111.571 108.800 -0.056 0.000 2.159 140 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.256 140 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.256 140 G C 1.021 175.853 174.900 -0.115 0.000 0.977 140 G CA 0.604 45.659 45.100 -0.075 0.000 0.652 140 G HN 0.669 nan 8.290 nan 0.000 0.531 141 K N 0.077 120.417 120.400 -0.100 0.000 2.147 141 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 141 K C 1.812 178.355 176.600 -0.094 0.000 1.049 141 K CA 1.761 57.982 56.287 -0.111 0.000 0.936 141 K CB -0.169 32.280 32.500 -0.084 0.000 0.722 141 K HN 0.351 nan 8.250 nan 0.000 0.446 142 E N 1.204 121.363 120.200 -0.068 0.000 2.072 142 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 142 E C 1.124 177.694 176.600 -0.049 0.000 0.985 142 E CA 0.665 57.035 56.400 -0.049 0.000 0.801 142 E CB -0.073 29.607 29.700 -0.034 0.000 0.750 142 E HN 0.270 nan 8.360 nan 0.000 0.452 147 V N 1.886 121.801 119.914 0.003 0.000 2.295 147 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 147 V C 2.524 178.479 176.094 -0.231 0.000 1.049 147 V CA 2.308 64.590 62.300 -0.031 0.000 1.024 147 V CB -0.737 31.182 31.823 0.160 0.000 0.648 147 V HN 0.487 nan 8.190 nan 0.000 0.447 148 A N -0.279 122.464 122.820 -0.127 0.000 1.883 148 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 148 A C 2.238 179.660 177.584 -0.270 0.000 1.186 148 A CA 2.233 54.112 52.037 -0.263 0.000 0.624 148 A CB -0.600 18.479 19.000 0.133 0.000 0.822 148 A HN 0.485 nan 8.150 nan 0.000 0.444 149 I N -0.505 119.986 120.570 -0.132 0.000 2.315 149 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 149 I C 1.818 177.858 176.117 -0.128 0.000 1.117 149 I CA 1.420 62.659 61.300 -0.102 0.000 1.404 149 I CB -0.274 37.691 38.000 -0.058 0.000 1.071 149 I HN 0.286 nan 8.210 nan 0.000 0.419 150 D N 0.517 120.830 120.400 -0.145 0.000 2.097 150 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 150 D C 2.299 178.494 176.300 -0.174 0.000 0.989 150 D CA 1.025 54.947 54.000 -0.131 0.000 0.827 150 D CB -0.184 40.548 40.800 -0.112 0.000 0.966 150 D HN 0.166 nan 8.370 nan 0.000 0.456 151 R N 0.450 120.767 120.500 -0.304 0.000 2.075 151 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 151 R C 2.584 178.749 176.300 -0.226 0.000 1.126 151 R CA 0.258 56.156 56.100 -0.337 0.000 0.963 151 R CB -0.959 28.943 30.300 -0.662 0.000 0.858 151 R HN 0.327 nan 8.270 nan 0.000 0.435 152 I N 1.022 121.460 120.570 -0.220 0.000 2.423 152 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 152 I C 2.400 178.480 176.117 -0.061 0.000 1.151 152 I CA 1.351 62.602 61.300 -0.082 0.000 1.421 152 I CB -0.328 37.647 38.000 -0.042 0.000 1.079 152 I HN 0.101 nan 8.210 nan 0.000 0.431 153 A N 0.054 122.826 122.820 -0.079 0.000 1.855 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.213 153 A C 2.220 179.774 177.584 -0.051 0.000 1.195 153 A CA 1.102 53.106 52.037 -0.056 0.000 0.610 153 A CB -0.481 18.485 19.000 -0.056 0.000 0.837 153 A HN 0.301 nan 8.150 nan 0.000 0.444 154 Q N -0.001 119.760 119.800 -0.065 0.000 2.050 154 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 154 Q C 1.999 177.975 176.000 -0.040 0.000 0.980 154 Q CA 1.580 57.352 55.803 -0.052 0.000 0.840 154 Q CB -0.407 28.295 28.738 -0.060 0.000 0.898 154 Q HN 0.663 nan 8.270 nan 0.000 0.424 155 L N -0.750 120.448 121.223 -0.041 0.000 2.141 155 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 155 L C 2.157 179.019 176.870 -0.014 0.000 1.094 155 L CA 0.993 55.821 54.840 -0.020 0.000 0.763 155 L CB -0.624 41.434 42.059 -0.002 0.000 0.908 155 L HN 0.352 nan 8.230 nan 0.000 0.437 156 G N -0.631 108.159 108.800 -0.018 0.000 2.598 156 G HA2 0.254 4.213 3.960 -0.000 0.000 0.215 156 G HA3 0.254 4.213 3.960 -0.000 0.000 0.215 156 G C 0.474 175.366 174.900 -0.013 0.000 1.131 156 G CA 0.714 45.806 45.100 -0.013 0.000 0.785 156 G HN 0.439 nan 8.290 nan 0.000 0.539 157 A N 0.000 122.810 122.820 -0.017 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 157 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486