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 3ovk_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGFLEQRLGH CLRQXAEKGL EALLVTHLTN SYYLTGFSGT AATVLITAKR DATA SEQUENCE RVLITDSRYT LLAKASVEGF DIIESRTPLK VVAELLEADQ IDCLGFEDQV DATA SEQUENCE SFSFYQAXQA ELSGITLLAQ SGFVEHLR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.553 174.600 -0.079 0.000 1.055 2 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 2 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 3 G N 2.111 110.814 108.800 -0.160 0.000 2.514 3 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.217 3 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.217 3 G C 1.097 175.979 174.900 -0.029 0.000 1.198 3 G CA 1.605 46.612 45.100 -0.155 0.000 0.780 3 G HN 0.417 nan 8.290 nan 0.000 0.565 4 F N 0.979 120.899 119.950 -0.051 0.000 2.134 4 F HA 0.093 4.615 4.527 -0.007 0.000 0.299 4 F C 2.725 178.458 175.800 -0.111 0.000 1.097 4 F CA 0.211 58.166 58.000 -0.075 0.000 1.264 4 F CB -1.010 37.937 39.000 -0.088 0.000 1.001 4 F HN 0.027 nan 8.300 nan 0.000 0.479 5 L N -0.077 121.179 121.223 0.055 0.000 2.042 5 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 5 L C 2.487 179.369 176.870 0.021 0.000 1.076 5 L CA 2.013 56.841 54.840 -0.019 0.000 0.749 5 L CB -0.799 41.246 42.059 -0.024 0.000 0.893 5 L HN 0.233 nan 8.230 nan 0.000 0.432 6 E N -0.301 119.920 120.200 0.035 0.000 2.072 6 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 6 E C 2.193 178.825 176.600 0.054 0.000 0.985 6 E CA 0.804 57.229 56.400 0.041 0.000 0.801 6 E CB 0.093 29.807 29.700 0.024 0.000 0.750 6 E HN 0.423 nan 8.360 nan 0.000 0.452 7 Q N 0.585 120.426 119.800 0.068 0.000 2.084 7 Q HA -0.143 4.196 4.340 -0.003 0.000 0.202 7 Q C 2.266 178.325 176.000 0.098 0.000 0.978 7 Q CA 1.399 57.250 55.803 0.080 0.000 0.844 7 Q CB -0.286 28.513 28.738 0.103 0.000 0.898 7 Q HN 0.332 nan 8.270 nan 0.000 0.426 8 R N 0.166 120.698 120.500 0.054 0.000 2.073 8 R HA -0.117 4.221 4.340 -0.003 0.000 0.234 8 R C 2.362 178.736 176.300 0.124 0.000 1.134 8 R CA 0.974 57.103 56.100 0.047 0.000 0.952 8 R CB -0.469 29.659 30.300 -0.286 0.000 0.850 8 R HN 0.121 nan 8.270 nan 0.000 0.433 9 L N 0.610 121.890 121.223 0.094 0.000 2.046 9 L HA -0.031 4.307 4.340 -0.003 0.000 0.208 9 L C 2.119 179.061 176.870 0.120 0.000 1.077 9 L CA 2.176 57.092 54.840 0.127 0.000 0.747 9 L CB -1.094 41.037 42.059 0.120 0.000 0.896 9 L HN 0.215 nan 8.230 nan 0.000 0.432 10 G N -1.599 107.265 108.800 0.106 0.000 2.476 10 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.218 10 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.218 10 G C 1.677 176.680 174.900 0.171 0.000 1.164 10 G CA 1.176 46.340 45.100 0.106 0.000 0.768 10 G HN 0.678 nan 8.290 nan 0.000 0.560 11 H N -0.901 118.213 119.070 0.073 0.000 2.353 11 H HA -0.142 4.408 4.556 -0.010 0.000 0.300 11 H C 2.696 178.094 175.328 0.118 0.000 1.090 11 H CA 1.183 57.280 56.048 0.081 0.000 1.327 11 H CB -0.110 29.702 29.762 0.083 0.000 1.383 11 H HN 0.370 nan 8.280 nan 0.000 0.508 12 C N 0.774 120.173 119.300 0.166 0.000 2.398 12 C HA -0.164 4.294 4.460 -0.003 0.000 0.276 12 C C 2.808 177.930 174.990 0.220 0.000 1.222 12 C CA 1.164 60.294 59.018 0.186 0.000 1.746 12 C CB -1.314 26.566 27.740 0.233 0.000 2.039 12 C HN 0.584 nan 8.230 nan 0.000 0.470 13 L N -0.016 121.303 121.223 0.161 0.000 2.056 13 L HA -0.101 4.237 4.340 -0.003 0.000 0.207 13 L C 3.048 179.995 176.870 0.129 0.000 1.078 13 L CA 1.550 56.462 54.840 0.120 0.000 0.749 13 L CB -0.688 41.416 42.059 0.074 0.000 0.901 13 L HN 0.349 nan 8.230 nan 0.000 0.433 14 R N -0.363 120.222 120.500 0.142 0.000 2.081 14 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 14 R C 1.348 177.736 176.300 0.146 0.000 1.131 14 R CA 0.708 56.889 56.100 0.134 0.000 0.960 14 R CB -0.204 30.184 30.300 0.145 0.000 0.856 14 R HN 0.281 nan 8.270 nan 0.000 0.436 18 E N 1.218 121.468 120.200 0.084 0.000 2.106 18 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 18 E C 1.396 178.037 176.600 0.069 0.000 0.984 18 E CA 1.432 57.873 56.400 0.068 0.000 0.806 18 E CB -0.120 29.620 29.700 0.066 0.000 0.750 18 E HN 0.613 nan 8.360 nan 0.000 0.458 19 K N -0.832 119.625 120.400 0.095 0.000 2.365 19 K HA 0.077 4.395 4.320 -0.003 0.000 0.197 19 K C 1.166 177.808 176.600 0.069 0.000 1.042 19 K CA 0.607 56.949 56.287 0.092 0.000 0.987 19 K CB 0.435 33.022 32.500 0.146 0.000 0.779 19 K HN 0.317 nan 8.250 nan 0.000 0.484 20 G N 1.914 110.751 108.800 0.062 0.000 2.141 20 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.242 20 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.242 20 G C -0.275 174.646 174.900 0.034 0.000 0.982 20 G CA -0.277 44.849 45.100 0.043 0.000 0.662 20 G HN 0.193 nan 8.290 nan 0.000 0.527 21 L N 1.152 122.397 121.223 0.036 0.000 2.315 21 L HA 0.533 4.871 4.340 -0.003 0.000 0.283 21 L C 1.303 178.165 176.870 -0.013 0.000 1.089 21 L CA 0.316 55.156 54.840 -0.001 0.000 0.833 21 L CB 0.522 42.554 42.059 -0.046 0.000 1.170 21 L HN 0.293 nan 8.230 nan 0.000 0.442 22 E N 3.635 123.829 120.200 -0.010 0.000 2.230 22 E HA 0.231 4.579 4.350 -0.003 0.000 0.192 22 E C -0.140 176.449 176.600 -0.018 0.000 0.987 22 E CA 0.603 56.999 56.400 -0.007 0.000 0.841 22 E CB 0.369 30.069 29.700 0.001 0.000 0.783 22 E HN 0.719 nan 8.360 nan 0.000 0.481 23 A N 0.863 123.664 122.820 -0.031 0.000 2.566 23 A HA 0.560 4.878 4.320 -0.003 0.000 0.297 23 A C -1.901 175.648 177.584 -0.058 0.000 1.059 23 A CA -0.662 51.357 52.037 -0.030 0.000 0.691 23 A CB 1.421 20.418 19.000 -0.005 0.000 1.282 23 A HN 0.068 nan 8.150 nan 0.000 0.401 24 L N 1.760 122.944 121.223 -0.064 0.000 2.409 24 L HA 0.785 5.123 4.340 -0.003 0.000 0.272 24 L C -1.702 175.169 176.870 0.002 0.000 0.980 24 L CA -0.560 54.221 54.840 -0.100 0.000 0.826 24 L CB 1.742 43.650 42.059 -0.251 0.000 1.268 24 L HN 0.720 nan 8.230 nan 0.000 0.407 25 L N 5.987 127.248 121.223 0.064 0.000 2.272 25 L HA 0.656 4.995 4.340 -0.003 0.000 0.289 25 L C -1.056 175.889 176.870 0.126 0.000 1.032 25 L CA -0.101 54.810 54.840 0.119 0.000 0.810 25 L CB 1.489 43.661 42.059 0.189 0.000 1.205 25 L HN 0.450 nan 8.230 nan 0.000 0.422 26 V N 4.243 124.219 119.914 0.103 0.000 2.357 26 V HA 0.430 4.548 4.120 -0.003 0.000 0.284 26 V C 0.622 176.753 176.094 0.062 0.000 1.018 26 V CA 0.116 62.480 62.300 0.107 0.000 0.841 26 V CB 1.274 33.162 31.823 0.108 0.000 0.991 26 V HN 0.903 nan 8.190 nan 0.000 0.437 27 T N -0.410 114.162 114.554 0.029 0.000 3.058 27 T HA 0.267 4.615 4.350 -0.003 0.000 0.278 27 T C 0.129 174.651 174.700 -0.296 0.000 0.974 27 T CA -0.072 61.931 62.100 -0.162 0.000 0.893 27 T CB -0.220 68.417 68.868 -0.386 0.000 1.138 27 T HN 0.580 nan 8.240 nan 0.000 0.529 28 H N 1.405 120.455 119.070 -0.032 0.000 2.519 28 H HA 0.511 5.065 4.556 -0.004 0.000 0.316 28 H C 1.100 176.439 175.328 0.018 0.000 1.065 28 H CA -0.998 55.038 56.048 -0.021 0.000 1.264 28 H CB 1.781 31.531 29.762 -0.020 0.000 1.413 28 H HN -0.005 nan 8.280 nan 0.000 0.465 29 L N 2.904 124.177 121.223 0.082 0.000 2.034 29 L HA -0.292 4.046 4.340 -0.003 0.000 0.217 29 L C 2.167 179.115 176.870 0.129 0.000 1.077 29 L CA 2.674 57.562 54.840 0.079 0.000 0.769 29 L CB -1.143 40.923 42.059 0.013 0.000 0.890 29 L HN 0.890 nan 8.230 nan 0.000 0.435 30 T N -2.783 111.843 114.554 0.119 0.000 2.737 30 T HA -0.183 4.165 4.350 -0.003 0.000 0.269 30 T C 1.748 176.570 174.700 0.202 0.000 1.040 30 T CA 1.658 63.843 62.100 0.141 0.000 1.142 30 T CB -0.710 68.202 68.868 0.074 0.000 0.861 30 T HN 0.488 nan 8.240 nan 0.000 0.456 31 N N 1.563 120.363 118.700 0.166 0.000 2.336 31 N HA 0.014 4.752 4.740 -0.003 0.000 0.177 31 N C 2.387 178.022 175.510 0.209 0.000 1.018 31 N CA 1.451 54.602 53.050 0.170 0.000 0.878 31 N CB -0.466 38.089 38.487 0.114 0.000 0.997 31 N HN 0.701 nan 8.380 nan 0.000 0.433 32 S N 0.333 116.135 115.700 0.169 0.000 2.383 32 S HA -0.156 4.312 4.470 -0.003 0.000 0.227 32 S C 2.049 176.739 174.600 0.152 0.000 1.026 32 S CA 0.516 58.785 58.200 0.116 0.000 0.981 32 S CB -0.816 62.433 63.200 0.082 0.000 0.818 32 S HN 0.379 nan 8.310 nan 0.000 0.472 33 Y N 1.588 121.941 120.300 0.089 0.000 2.145 33 Y HA -0.182 4.369 4.550 0.000 0.000 0.286 33 Y C 2.329 178.294 175.900 0.108 0.000 1.145 33 Y CA 1.477 59.623 58.100 0.076 0.000 1.148 33 Y CB -0.963 37.528 38.460 0.051 0.000 0.981 33 Y HN 0.344 nan 8.280 nan 0.000 0.507 34 Y N 0.000 120.296 120.300 -0.007 0.000 2.224 34 Y HA -0.227 4.321 4.550 -0.004 0.000 0.289 34 Y C 1.921 177.778 175.900 -0.070 0.000 1.146 34 Y CA 1.986 60.041 58.100 -0.076 0.000 1.182 34 Y CB -0.434 38.041 38.460 0.026 0.000 0.983 34 Y HN 0.173 nan 8.280 nan 0.000 0.524 35 L N -0.893 120.350 121.223 0.034 0.000 2.209 35 L HA -0.052 4.286 4.340 -0.003 0.000 0.207 35 L C 2.173 179.005 176.870 -0.064 0.000 1.094 35 L CA 1.626 56.465 54.840 -0.001 0.000 0.790 35 L CB -0.362 41.787 42.059 0.151 0.000 0.932 35 L HN 0.398 nan 8.230 nan 0.000 0.447 36 T N -5.787 108.669 114.554 -0.162 0.000 2.975 36 T HA 0.248 4.596 4.350 -0.003 0.000 0.261 36 T C 1.452 176.069 174.700 -0.138 0.000 0.984 36 T CA 0.528 62.484 62.100 -0.240 0.000 0.911 36 T CB 0.981 69.539 68.868 -0.516 0.000 1.127 36 T HN 0.313 nan 8.240 nan 0.000 0.514 37 G N 1.440 110.111 108.800 -0.215 0.000 2.189 37 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.267 37 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.267 37 G C -0.099 174.856 174.900 0.091 0.000 0.975 37 G CA 0.236 45.203 45.100 -0.221 0.000 0.644 37 G HN 0.757 nan 8.290 nan 0.000 0.537 38 F N 1.661 121.603 119.950 -0.014 0.000 2.429 38 F HA 0.622 5.148 4.527 -0.002 0.000 0.348 38 F C 1.282 177.143 175.800 0.103 0.000 1.109 38 F CA 0.559 58.560 58.000 0.002 0.000 1.232 38 F CB 1.414 40.342 39.000 -0.121 0.000 1.157 38 F HN -0.075 nan 8.300 nan 0.000 0.564 39 S N 3.058 118.237 115.700 -0.869 0.000 2.427 39 S HA 0.169 4.637 4.470 -0.003 0.000 0.224 39 S C 1.017 175.098 174.600 -0.866 0.000 1.047 39 S CA 0.432 58.201 58.200 -0.719 0.000 0.953 39 S CB -0.399 62.522 63.200 -0.464 0.000 0.824 39 S HN 0.919 nan 8.310 nan 0.000 0.502 40 G N 1.503 109.419 108.800 -1.473 0.000 2.614 40 G HA2 0.239 4.197 3.960 -0.003 0.000 0.239 40 G HA3 0.239 4.197 3.960 -0.003 0.000 0.239 40 G C 0.891 175.608 174.900 -0.305 0.000 1.240 40 G CA 0.341 44.858 45.100 -0.972 0.000 0.842 40 G HN 0.389 nan 8.290 nan 0.000 0.584 41 T N -1.830 112.701 114.554 -0.039 0.000 3.100 41 T HA 0.323 4.671 4.350 -0.003 0.000 0.253 41 T C 1.269 176.041 174.700 0.121 0.000 1.118 41 T CA 0.637 62.765 62.100 0.047 0.000 1.058 41 T CB 0.222 69.106 68.868 0.028 0.000 0.953 41 T HN 0.815 nan 8.240 nan 0.000 0.515 42 A N 1.365 124.338 122.820 0.255 0.000 2.805 42 A HA 0.741 5.059 4.320 -0.003 0.000 0.301 42 A C 0.401 178.101 177.584 0.193 0.000 1.557 42 A CA -0.395 51.788 52.037 0.244 0.000 1.254 42 A CB -1.065 18.155 19.000 0.366 0.000 1.114 42 A HN 0.839 nan 8.150 nan 0.000 0.553 43 A N 2.075 124.951 122.820 0.094 0.000 2.459 43 A HA 0.711 5.029 4.320 -0.003 0.000 0.296 43 A C -0.286 177.274 177.584 -0.041 0.000 1.039 43 A CA -0.382 51.636 52.037 -0.033 0.000 0.698 43 A CB 1.142 20.067 19.000 -0.125 0.000 1.261 43 A HN 0.461 nan 8.150 nan 0.000 0.405 44 T N 2.089 116.615 114.554 -0.046 0.000 2.772 44 T HA 0.516 4.864 4.350 -0.003 0.000 0.288 44 T C -0.470 174.221 174.700 -0.014 0.000 0.994 44 T CA -0.249 61.844 62.100 -0.011 0.000 0.951 44 T CB 1.005 69.894 68.868 0.034 0.000 0.933 44 T HN 0.498 nan 8.240 nan 0.000 0.447 45 V N 4.810 124.729 119.914 0.008 0.000 2.427 45 V HA 0.531 4.649 4.120 -0.003 0.000 0.286 45 V C -0.357 175.794 176.094 0.096 0.000 1.034 45 V CA -0.828 61.498 62.300 0.043 0.000 0.893 45 V CB 1.561 33.398 31.823 0.024 0.000 0.982 45 V HN 0.668 nan 8.190 nan 0.000 0.452 46 L N 6.746 128.041 121.223 0.121 0.000 2.333 46 L HA 0.651 4.989 4.340 -0.003 0.000 0.280 46 L C -0.842 176.091 176.870 0.105 0.000 1.004 46 L CA 0.026 54.923 54.840 0.096 0.000 0.820 46 L CB 1.282 43.379 42.059 0.063 0.000 1.247 46 L HN 0.408 nan 8.230 nan 0.000 0.416 47 I N 4.277 124.889 120.570 0.071 0.000 2.406 47 I HA 0.537 4.705 4.170 -0.003 0.000 0.290 47 I C 0.265 176.379 176.117 -0.004 0.000 0.999 47 I CA -0.243 61.080 61.300 0.038 0.000 1.124 47 I CB 1.536 39.575 38.000 0.065 0.000 1.289 47 I HN 0.739 nan 8.210 nan 0.000 0.441 48 T N 1.378 115.918 114.554 -0.022 0.000 2.864 48 T HA 0.658 5.006 4.350 -0.003 0.000 0.289 48 T C 1.101 175.784 174.700 -0.028 0.000 1.082 48 T CA -0.104 61.982 62.100 -0.022 0.000 1.009 48 T CB 1.923 70.779 68.868 -0.019 0.000 1.234 48 T HN 0.506 nan 8.240 nan 0.000 0.526 49 A N 0.645 123.455 122.820 -0.017 0.000 1.997 49 A HA -0.062 4.256 4.320 -0.003 0.000 0.221 49 A C 2.001 179.568 177.584 -0.028 0.000 1.172 49 A CA 1.423 53.451 52.037 -0.015 0.000 0.645 49 A CB -0.639 18.359 19.000 -0.004 0.000 0.813 49 A HN 0.677 nan 8.150 nan 0.000 0.454 50 K N -2.127 118.254 120.400 -0.033 0.000 2.399 50 K HA 0.248 4.566 4.320 -0.003 0.000 0.196 50 K C 0.274 176.840 176.600 -0.056 0.000 1.103 50 K CA 0.208 56.472 56.287 -0.039 0.000 0.986 50 K CB 0.427 32.911 32.500 -0.027 0.000 0.952 50 K HN 0.279 nan 8.250 nan 0.000 0.541 51 R N 0.641 121.104 120.500 -0.063 0.000 2.621 51 R HA 0.364 4.702 4.340 -0.003 0.000 0.292 51 R C -1.248 174.980 176.300 -0.119 0.000 0.969 51 R CA -0.433 55.623 56.100 -0.073 0.000 0.887 51 R CB 1.286 31.564 30.300 -0.037 0.000 1.180 51 R HN -0.206 nan 8.270 nan 0.000 0.450 52 R N 1.843 122.228 120.500 -0.193 0.000 2.473 52 R HA 0.548 4.886 4.340 -0.003 0.000 0.303 52 R C -1.393 174.853 176.300 -0.091 0.000 1.002 52 R CA -0.534 55.355 56.100 -0.352 0.000 0.884 52 R CB 1.982 31.633 30.300 -1.082 0.000 1.173 52 R HN 0.266 nan 8.270 nan 0.000 0.464 53 V N 4.485 124.498 119.914 0.164 0.000 2.588 53 V HA 0.486 4.604 4.120 -0.003 0.000 0.304 53 V C -0.896 175.356 176.094 0.263 0.000 1.042 53 V CA -0.866 61.545 62.300 0.185 0.000 0.877 53 V CB 2.159 34.028 31.823 0.077 0.000 0.996 53 V HN 0.592 nan 8.190 nan 0.000 0.425 54 L N 6.291 127.602 121.223 0.147 0.000 2.325 54 L HA 0.680 5.018 4.340 -0.003 0.000 0.281 54 L C -0.999 175.809 176.870 -0.103 0.000 1.004 54 L CA -0.254 54.544 54.840 -0.071 0.000 0.823 54 L CB 1.196 43.082 42.059 -0.288 0.000 1.236 54 L HN 0.573 nan 8.230 nan 0.000 0.415 55 I N 4.651 125.166 120.570 -0.092 0.000 2.354 55 I HA 0.509 4.677 4.170 -0.003 0.000 0.292 55 I C 0.121 176.195 176.117 -0.071 0.000 0.989 55 I CA -0.073 61.195 61.300 -0.053 0.000 1.188 55 I CB 1.871 39.868 38.000 -0.006 0.000 1.342 55 I HN 0.558 nan 8.210 nan 0.000 0.457 56 T N 3.233 117.764 114.554 -0.038 0.000 2.812 56 T HA 0.394 4.742 4.350 -0.003 0.000 0.294 56 T C -1.476 173.283 174.700 0.098 0.000 1.159 56 T CA -0.630 61.492 62.100 0.037 0.000 1.008 56 T CB 1.576 70.456 68.868 0.019 0.000 1.289 56 T HN 0.733 nan 8.240 nan 0.000 0.514 57 D N -0.447 120.055 120.400 0.170 0.000 2.437 57 D HA 0.388 5.026 4.640 -0.003 0.000 0.259 57 D C 1.371 177.718 176.300 0.079 0.000 1.118 57 D CA -0.081 53.976 54.000 0.096 0.000 1.017 57 D CB 0.641 41.478 40.800 0.062 0.000 1.120 57 D HN 0.395 nan 8.370 nan 0.000 0.541 58 S N -0.697 115.018 115.700 0.025 0.000 2.507 58 S HA -0.240 4.228 4.470 -0.003 0.000 0.235 58 S C 1.741 176.326 174.600 -0.024 0.000 0.988 58 S CA 0.685 58.893 58.200 0.013 0.000 0.944 58 S CB -0.671 62.530 63.200 0.002 0.000 0.762 58 S HN 0.653 nan 8.310 nan 0.000 0.526 59 R N -0.394 120.040 120.500 -0.110 0.000 2.189 59 R HA -0.053 4.285 4.340 -0.003 0.000 0.223 59 R C 0.876 177.035 176.300 -0.234 0.000 1.092 59 R CA 1.300 57.246 56.100 -0.257 0.000 0.989 59 R CB -0.407 29.616 30.300 -0.462 0.000 0.876 59 R HN 0.532 nan 8.270 nan 0.000 0.457 60 Y N 0.364 120.718 120.300 0.090 0.000 2.432 60 Y HA 0.260 4.809 4.550 -0.002 0.000 0.252 60 Y C 2.080 178.062 175.900 0.138 0.000 1.097 60 Y CA 0.124 58.315 58.100 0.153 0.000 1.250 60 Y CB 0.407 39.036 38.460 0.281 0.000 1.245 60 Y HN -0.011 nan 8.280 nan 0.000 0.522 61 T N 1.402 116.089 114.554 0.222 0.000 2.597 61 T HA -0.289 4.059 4.350 -0.003 0.000 0.267 61 T C 2.036 176.808 174.700 0.120 0.000 1.053 61 T CA 1.975 64.155 62.100 0.134 0.000 1.165 61 T CB -0.779 68.137 68.868 0.079 0.000 0.863 61 T HN 0.278 nan 8.240 nan 0.000 0.427 62 L N 0.961 122.248 121.223 0.106 0.000 1.978 62 L HA -0.126 4.212 4.340 -0.003 0.000 0.218 62 L C 2.340 179.278 176.870 0.113 0.000 1.075 62 L CA 1.776 56.670 54.840 0.090 0.000 0.767 62 L CB -0.876 41.225 42.059 0.070 0.000 0.890 62 L HN 0.249 nan 8.230 nan 0.000 0.434 63 L N -0.089 121.228 121.223 0.158 0.000 1.971 63 L HA -0.212 4.126 4.340 -0.003 0.000 0.215 63 L C 2.551 179.533 176.870 0.187 0.000 1.072 63 L CA 2.442 57.385 54.840 0.172 0.000 0.758 63 L CB -1.017 41.180 42.059 0.229 0.000 0.889 63 L HN 0.358 nan 8.230 nan 0.000 0.433 64 A N -0.809 122.161 122.820 0.250 0.000 1.908 64 A HA -0.278 4.040 4.320 -0.003 0.000 0.218 64 A C 2.383 180.029 177.584 0.103 0.000 1.181 64 A CA 2.223 54.378 52.037 0.196 0.000 0.627 64 A CB -0.644 18.371 19.000 0.026 0.000 0.818 64 A HN 0.541 nan 8.150 nan 0.000 0.445 65 K N -0.675 119.776 120.400 0.086 0.000 2.097 65 K HA -0.038 4.280 4.320 -0.003 0.000 0.206 65 K C 2.152 178.790 176.600 0.064 0.000 1.049 65 K CA 1.056 57.382 56.287 0.064 0.000 0.933 65 K CB -0.240 32.293 32.500 0.055 0.000 0.717 65 K HN 0.466 nan 8.250 nan 0.000 0.442 66 A N 0.476 123.339 122.820 0.072 0.000 2.016 66 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 66 A C 1.697 179.319 177.584 0.063 0.000 1.162 66 A CA 1.591 53.665 52.037 0.062 0.000 0.662 66 A CB 0.037 19.072 19.000 0.059 0.000 0.812 66 A HN 0.318 nan 8.150 nan 0.000 0.450 67 S N -2.034 113.715 115.700 0.080 0.000 2.960 67 S HA 0.408 4.876 4.470 -0.003 0.000 0.256 67 S C -0.386 174.265 174.600 0.084 0.000 1.017 67 S CA -0.185 58.061 58.200 0.076 0.000 1.144 67 S CB 0.112 63.359 63.200 0.078 0.000 1.109 67 S HN 0.058 nan 8.310 nan 0.000 0.638 68 V N 2.868 122.835 119.914 0.088 0.000 2.378 68 V HA 0.430 4.548 4.120 -0.003 0.000 0.288 68 V C -0.505 175.657 176.094 0.113 0.000 1.016 68 V CA -0.575 61.776 62.300 0.084 0.000 0.840 68 V CB 1.382 33.227 31.823 0.038 0.000 0.994 68 V HN 0.450 nan 8.190 nan 0.000 0.431 69 E N 3.232 123.505 120.200 0.122 0.000 2.249 69 E HA 0.546 4.894 4.350 -0.003 0.000 0.280 69 E C 1.036 177.742 176.600 0.176 0.000 1.016 69 E CA 0.016 56.485 56.400 0.116 0.000 0.830 69 E CB 1.382 31.123 29.700 0.068 0.000 1.081 69 E HN 0.966 nan 8.360 nan 0.000 0.395 70 G N 2.482 111.347 108.800 0.107 0.000 2.153 70 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.252 70 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.252 70 G C -0.373 174.481 174.900 -0.076 0.000 0.994 70 G CA -0.079 45.034 45.100 0.022 0.000 0.698 70 G HN 0.434 nan 8.290 nan 0.000 0.521 71 F N 0.599 120.541 119.950 -0.013 0.000 2.532 71 F HA 0.469 5.009 4.527 0.021 0.000 0.321 71 F C 0.099 175.885 175.800 -0.025 0.000 1.089 71 F CA -1.054 56.932 58.000 -0.023 0.000 0.926 71 F CB 1.641 40.618 39.000 -0.039 0.000 1.168 71 F HN -0.101 nan 8.300 nan 0.000 0.459 72 D N 3.416 123.880 120.400 0.107 0.000 2.302 72 D HA 0.308 4.946 4.640 -0.003 0.000 0.248 72 D C -0.219 176.129 176.300 0.079 0.000 1.094 72 D CA 0.050 54.092 54.000 0.070 0.000 0.897 72 D CB 1.505 42.321 40.800 0.027 0.000 1.200 72 D HN 0.076 nan 8.370 nan 0.000 0.429 73 I N 2.329 122.926 120.570 0.044 0.000 2.377 73 I HA 0.390 4.558 4.170 -0.003 0.000 0.293 73 I C 0.289 176.411 176.117 0.008 0.000 0.987 73 I CA -0.564 60.743 61.300 0.011 0.000 1.185 73 I CB 1.061 39.062 38.000 0.002 0.000 1.341 73 I HN 0.192 nan 8.210 nan 0.000 0.455 74 I N 4.646 125.214 120.570 -0.003 0.000 2.466 74 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 74 I C 0.125 176.244 176.117 0.004 0.000 1.026 74 I CA -0.639 60.664 61.300 0.004 0.000 1.078 74 I CB 2.316 40.320 38.000 0.007 0.000 1.249 74 I HN 0.578 nan 8.210 nan 0.000 0.429 75 E N 5.452 125.661 120.200 0.014 0.000 2.167 75 E HA 0.493 4.841 4.350 -0.003 0.000 0.284 75 E C -0.920 175.691 176.600 0.019 0.000 1.016 75 E CA -0.084 56.330 56.400 0.022 0.000 0.817 75 E CB 1.132 30.848 29.700 0.026 0.000 1.080 75 E HN 0.567 nan 8.360 nan 0.000 0.397 76 S N 3.517 119.231 115.700 0.023 0.000 2.558 76 S HA 0.302 4.770 4.470 -0.003 0.000 0.277 76 S C -0.372 174.243 174.600 0.025 0.000 1.143 76 S CA -0.753 57.458 58.200 0.019 0.000 0.865 76 S CB 1.111 64.319 63.200 0.013 0.000 1.102 76 S HN 0.661 nan 8.310 nan 0.000 0.454 77 R N 1.363 121.875 120.500 0.020 0.000 2.393 77 R HA 0.176 4.514 4.340 -0.003 0.000 0.244 77 R C 0.039 176.352 176.300 0.022 0.000 0.920 77 R CA 0.519 56.634 56.100 0.025 0.000 1.076 77 R CB 0.504 30.815 30.300 0.019 0.000 1.119 77 R HN 0.690 nan 8.270 nan 0.000 0.524 78 T N -1.791 112.772 114.554 0.015 0.000 3.466 78 T HA 0.242 4.590 4.350 -0.003 0.000 0.297 78 T C -2.046 172.658 174.700 0.008 0.000 1.640 78 T CA -1.620 60.483 62.100 0.006 0.000 1.631 78 T CB 1.284 70.147 68.868 -0.008 0.000 0.928 78 T HN -0.132 nan 8.240 nan 0.000 0.688 79 P HA 0.046 nan 4.420 nan 0.000 0.221 79 P C 1.567 178.879 177.300 0.019 0.000 1.150 79 P CA 0.339 63.459 63.100 0.033 0.000 0.800 79 P CB 0.239 31.975 31.700 0.060 0.000 0.787 80 L N -0.430 120.792 121.223 -0.002 0.000 2.141 80 L HA -0.104 4.234 4.340 -0.003 0.000 0.209 80 L C 2.596 179.430 176.870 -0.060 0.000 1.094 80 L CA 1.462 56.269 54.840 -0.056 0.000 0.763 80 L CB -0.677 41.292 42.059 -0.151 0.000 0.908 80 L HN -0.045 nan 8.230 nan 0.000 0.437 81 K N -0.497 119.875 120.400 -0.047 0.000 2.097 81 K HA -0.112 4.206 4.320 -0.003 0.000 0.205 81 K C 2.032 178.615 176.600 -0.028 0.000 1.050 81 K CA 0.994 57.256 56.287 -0.042 0.000 0.938 81 K CB -0.072 32.408 32.500 -0.034 0.000 0.718 81 K HN 0.111 nan 8.250 nan 0.000 0.442 82 V N 0.918 120.822 119.914 -0.016 0.000 2.307 82 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 82 V C 2.269 178.359 176.094 -0.008 0.000 1.045 82 V CA 1.468 63.764 62.300 -0.007 0.000 1.024 82 V CB -0.371 31.454 31.823 0.002 0.000 0.651 82 V HN 0.062 nan 8.190 nan 0.000 0.449 83 V N 0.587 120.497 119.914 -0.006 0.000 2.282 83 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 83 V C 2.768 178.850 176.094 -0.020 0.000 1.057 83 V CA 2.285 64.582 62.300 -0.005 0.000 1.032 83 V CB -1.327 30.496 31.823 0.001 0.000 0.645 83 V HN 0.574 nan 8.190 nan 0.000 0.447 84 A N -0.423 122.375 122.820 -0.036 0.000 1.908 84 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 84 A C 2.173 179.740 177.584 -0.029 0.000 1.181 84 A CA 2.137 54.149 52.037 -0.042 0.000 0.627 84 A CB -0.494 18.472 19.000 -0.056 0.000 0.818 84 A HN 0.682 nan 8.150 nan 0.000 0.445 85 E N -0.333 119.853 120.200 -0.023 0.000 2.072 85 E HA -0.102 4.246 4.350 -0.003 0.000 0.191 85 E C 1.978 178.570 176.600 -0.014 0.000 0.985 85 E CA 0.968 57.357 56.400 -0.018 0.000 0.801 85 E CB -0.285 29.407 29.700 -0.015 0.000 0.750 85 E HN 0.619 nan 8.360 nan 0.000 0.452 86 L N 0.768 121.984 121.223 -0.010 0.000 2.017 86 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 86 L C 2.458 179.323 176.870 -0.009 0.000 1.073 86 L CA 1.081 55.917 54.840 -0.007 0.000 0.745 86 L CB -0.324 41.734 42.059 -0.001 0.000 0.894 86 L HN 0.168 nan 8.230 nan 0.000 0.432 87 L N -0.839 120.378 121.223 -0.011 0.000 2.056 87 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 87 L C 2.586 179.449 176.870 -0.012 0.000 1.078 87 L CA 0.900 55.734 54.840 -0.011 0.000 0.749 87 L CB -0.478 41.573 42.059 -0.013 0.000 0.901 87 L HN 0.246 nan 8.230 nan 0.000 0.433 88 E N 0.962 121.152 120.200 -0.016 0.000 2.038 88 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 88 E C 2.150 178.743 176.600 -0.012 0.000 1.000 88 E CA 1.760 58.151 56.400 -0.015 0.000 0.803 88 E CB -0.182 29.507 29.700 -0.018 0.000 0.750 88 E HN 0.340 nan 8.360 nan 0.000 0.448 89 A N 0.425 123.238 122.820 -0.011 0.000 1.940 89 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 89 A C 1.624 179.203 177.584 -0.009 0.000 1.176 89 A CA 2.008 54.039 52.037 -0.010 0.000 0.631 89 A CB -0.520 18.474 19.000 -0.009 0.000 0.814 89 A HN 0.289 nan 8.150 nan 0.000 0.446 90 D N -0.940 119.455 120.400 -0.009 0.000 2.339 90 D HA 0.151 4.789 4.640 -0.003 0.000 0.217 90 D C -0.022 176.274 176.300 -0.007 0.000 1.050 90 D CA 0.291 54.286 54.000 -0.008 0.000 0.856 90 D CB -0.030 40.764 40.800 -0.009 0.000 0.922 90 D HN 0.554 nan 8.370 nan 0.000 0.518 91 Q N -0.097 119.699 119.800 -0.007 0.000 2.468 91 Q HA -0.187 4.151 4.340 -0.003 0.000 0.289 91 Q C -0.465 175.532 176.000 -0.004 0.000 1.299 91 Q CA 0.401 56.200 55.803 -0.006 0.000 0.838 91 Q CB -1.848 26.888 28.738 -0.005 0.000 1.195 91 Q HN 0.426 nan 8.270 nan 0.000 0.456 92 I N 0.397 120.964 120.570 -0.004 0.000 2.331 92 I HA 0.131 4.299 4.170 -0.003 0.000 0.292 92 I C 0.886 177.002 176.117 -0.001 0.000 0.998 92 I CA -0.345 60.954 61.300 -0.002 0.000 1.267 92 I CB 1.146 39.145 38.000 -0.002 0.000 1.386 92 I HN 0.080 nan 8.210 nan 0.000 0.476 93 D N 4.075 124.476 120.400 0.003 0.000 2.389 93 D HA 0.146 4.784 4.640 -0.003 0.000 0.206 93 D C -0.302 176.005 176.300 0.011 0.000 1.055 93 D CA 0.565 54.568 54.000 0.004 0.000 0.856 93 D CB 0.530 41.333 40.800 0.006 0.000 0.957 93 D HN 0.378 nan 8.370 nan 0.000 0.509 94 C N 1.093 120.403 119.300 0.017 0.000 2.535 94 C HA 0.599 5.057 4.460 -0.003 0.000 0.319 94 C C -0.827 174.184 174.990 0.035 0.000 1.171 94 C CA -1.033 58.004 59.018 0.032 0.000 1.394 94 C CB 1.562 29.320 27.740 0.031 0.000 1.990 94 C HN 0.151 nan 8.230 nan 0.000 0.466 95 L N 3.022 124.284 121.223 0.065 0.000 2.406 95 L HA 0.787 5.125 4.340 -0.003 0.000 0.272 95 L C 0.244 177.204 176.870 0.151 0.000 0.980 95 L CA 0.237 55.126 54.840 0.081 0.000 0.831 95 L CB 1.315 43.420 42.059 0.076 0.000 1.253 95 L HN 0.855 nan 8.230 nan 0.000 0.406 96 G N 3.941 112.785 108.800 0.074 0.000 2.415 96 G HA2 0.495 4.453 3.960 -0.003 0.000 0.269 96 G HA3 0.495 4.453 3.960 -0.003 0.000 0.269 96 G C -1.002 173.993 174.900 0.158 0.000 1.209 96 G CA -0.230 44.892 45.100 0.037 0.000 0.835 96 G HN 0.737 nan 8.290 nan 0.000 0.534 97 F N -1.003 118.969 119.950 0.036 0.000 2.626 97 F HA 0.640 5.164 4.527 -0.005 0.000 0.311 97 F C -0.359 175.499 175.800 0.096 0.000 1.088 97 F CA -1.533 56.520 58.000 0.089 0.000 0.949 97 F CB 1.245 40.345 39.000 0.167 0.000 1.322 97 F HN 0.437 nan 8.300 nan 0.000 0.461 98 E N 1.405 121.730 120.200 0.208 0.000 2.344 98 E HA 0.048 4.397 4.350 -0.003 0.000 0.270 98 E C -0.170 176.466 176.600 0.060 0.000 1.021 98 E CA 0.048 56.492 56.400 0.074 0.000 0.887 98 E CB 0.759 30.558 29.700 0.165 0.000 0.997 98 E HN 0.690 nan 8.360 nan 0.000 0.429 99 D N 2.765 123.106 120.400 -0.099 0.000 2.363 99 D HA -0.134 4.504 4.640 -0.003 0.000 0.226 99 D C 0.701 177.039 176.300 0.063 0.000 1.020 99 D CA 0.479 54.457 54.000 -0.036 0.000 0.892 99 D CB 0.225 40.959 40.800 -0.109 0.000 0.900 99 D HN 0.234 nan 8.370 nan 0.000 0.531 100 Q N 0.587 120.392 119.800 0.008 0.000 2.403 100 Q HA 0.105 4.443 4.340 -0.003 0.000 0.203 100 Q C 0.943 177.083 176.000 0.233 0.000 0.932 100 Q CA -0.041 55.748 55.803 -0.023 0.000 0.945 100 Q CB 0.301 28.819 28.738 -0.368 0.000 1.045 100 Q HN 0.489 nan 8.270 nan 0.000 0.511 101 V N 0.060 120.204 119.914 0.384 0.000 3.139 101 V HA 0.180 4.298 4.120 -0.003 0.000 0.307 101 V C 0.676 176.940 176.094 0.283 0.000 1.095 101 V CA -0.700 61.790 62.300 0.317 0.000 1.160 101 V CB 0.539 32.570 31.823 0.346 0.000 1.003 101 V HN 0.254 nan 8.190 nan 0.000 0.489 102 S N 2.480 118.321 115.700 0.236 0.000 2.603 102 S HA 0.295 4.763 4.470 -0.003 0.000 0.268 102 S C 0.465 175.249 174.600 0.307 0.000 1.317 102 S CA 0.010 58.360 58.200 0.251 0.000 1.012 102 S CB 0.539 63.863 63.200 0.206 0.000 0.926 102 S HN 0.875 nan 8.310 nan 0.000 0.539 103 F N 2.369 122.425 119.950 0.175 0.000 2.161 103 F HA -0.127 4.399 4.527 -0.002 0.000 0.300 103 F C 2.682 178.602 175.800 0.200 0.000 1.089 103 F CA 2.040 60.146 58.000 0.177 0.000 1.282 103 F CB -0.698 38.366 39.000 0.106 0.000 1.010 103 F HN 0.783 nan 8.300 nan 0.000 0.485 104 S N -0.384 115.451 115.700 0.226 0.000 2.402 104 S HA -0.259 4.209 4.470 -0.003 0.000 0.229 104 S C 2.040 176.664 174.600 0.040 0.000 1.021 104 S CA 1.045 59.313 58.200 0.114 0.000 0.974 104 S CB -1.544 61.741 63.200 0.141 0.000 0.800 104 S HN 0.447 nan 8.310 nan 0.000 0.484 105 F N 1.733 121.671 119.950 -0.021 0.000 2.102 105 F HA -0.063 4.461 4.527 -0.005 0.000 0.298 105 F C 2.282 177.993 175.800 -0.149 0.000 1.105 105 F CA 1.383 59.346 58.000 -0.062 0.000 1.239 105 F CB -0.776 38.214 39.000 -0.017 0.000 0.991 105 F HN 0.229 nan 8.300 nan 0.000 0.474 106 Y N 1.363 121.543 120.300 -0.200 0.000 2.081 106 Y HA -0.356 4.191 4.550 -0.004 0.000 0.280 106 Y C 2.558 178.127 175.900 -0.552 0.000 1.163 106 Y CA 2.476 60.290 58.100 -0.477 0.000 1.135 106 Y CB -0.886 37.282 38.460 -0.486 0.000 0.970 106 Y HN 0.222 nan 8.280 nan 0.000 0.498 107 Q N 0.535 120.034 119.800 -0.503 0.000 2.112 107 Q HA -0.140 4.198 4.340 -0.003 0.000 0.206 107 Q C 1.315 177.058 176.000 -0.427 0.000 0.987 107 Q CA 0.841 56.374 55.803 -0.450 0.000 0.858 107 Q CB -0.447 28.146 28.738 -0.242 0.000 0.905 107 Q HN 0.546 nan 8.270 nan 0.000 0.420 111 A N 0.827 123.457 122.820 -0.316 0.000 1.930 111 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 111 A C 1.727 179.202 177.584 -0.181 0.000 1.175 111 A CA 1.833 53.744 52.037 -0.211 0.000 0.627 111 A CB -0.392 18.499 19.000 -0.182 0.000 0.815 111 A HN 0.442 nan 8.150 nan 0.000 0.443 112 E N 0.293 120.366 120.200 -0.212 0.000 2.046 112 E HA -0.021 4.327 4.350 -0.003 0.000 0.190 112 E C 0.889 177.398 176.600 -0.151 0.000 0.982 112 E CA 0.746 57.043 56.400 -0.172 0.000 0.800 112 E CB -0.309 29.279 29.700 -0.188 0.000 0.756 112 E HN 0.513 nan 8.360 nan 0.000 0.449 113 L N 2.329 123.442 121.223 -0.183 0.000 2.821 113 L HA 0.178 4.516 4.340 -0.003 0.000 0.239 113 L C -0.030 176.767 176.870 -0.122 0.000 1.391 113 L CA -0.478 54.274 54.840 -0.146 0.000 1.231 113 L CB -0.820 41.143 42.059 -0.161 0.000 1.598 113 L HN 0.041 nan 8.230 nan 0.000 0.428 114 S N -0.580 115.057 115.700 -0.104 0.000 2.558 114 S HA 0.278 4.746 4.470 -0.003 0.000 0.288 114 S C 1.456 176.019 174.600 -0.062 0.000 1.318 114 S CA 0.055 58.206 58.200 -0.082 0.000 1.056 114 S CB 1.206 64.366 63.200 -0.068 0.000 0.853 114 S HN 0.745 nan 8.310 nan 0.000 0.505 115 G N 1.290 110.059 108.800 -0.051 0.000 2.234 115 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.260 115 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.260 115 G C 0.082 174.964 174.900 -0.030 0.000 0.987 115 G CA 0.189 45.268 45.100 -0.034 0.000 0.625 115 G HN 0.684 nan 8.290 nan 0.000 0.532 116 I N 2.093 122.637 120.570 -0.043 0.000 2.395 116 I HA 0.315 4.483 4.170 -0.003 0.000 0.289 116 I C 0.700 176.809 176.117 -0.014 0.000 1.023 116 I CA -0.094 61.189 61.300 -0.029 0.000 1.350 116 I CB 0.928 38.902 38.000 -0.042 0.000 1.409 116 I HN -0.040 nan 8.210 nan 0.000 0.507 117 T N 7.854 122.417 114.554 0.015 0.000 2.737 117 T HA 0.411 4.759 4.350 -0.003 0.000 0.296 117 T C 0.343 175.094 174.700 0.084 0.000 0.922 117 T CA -0.287 61.841 62.100 0.046 0.000 1.079 117 T CB 0.043 68.939 68.868 0.048 0.000 0.892 117 T HN 0.236 nan 8.240 nan 0.000 0.514 118 L N 4.646 125.947 121.223 0.130 0.000 2.307 118 L HA 0.561 4.900 4.340 -0.003 0.000 0.282 118 L C -0.226 176.872 176.870 0.380 0.000 1.051 118 L CA -0.787 54.214 54.840 0.268 0.000 0.804 118 L CB 0.900 43.091 42.059 0.220 0.000 1.197 118 L HN 0.414 nan 8.230 nan 0.000 0.431 119 L N 3.450 124.905 121.223 0.387 0.000 2.401 119 L HA 0.491 4.829 4.340 -0.003 0.000 0.263 119 L C 0.246 176.999 176.870 -0.195 0.000 1.004 119 L CA -0.472 54.451 54.840 0.139 0.000 0.881 119 L CB 1.568 43.668 42.059 0.067 0.000 1.219 119 L HN 0.707 nan 8.230 nan 0.000 0.441 120 A N 3.208 125.765 122.820 -0.439 0.000 2.520 120 A HA 0.369 4.687 4.320 -0.003 0.000 0.245 120 A C -0.072 177.227 177.584 -0.475 0.000 1.072 120 A CA 0.036 51.453 52.037 -1.033 0.000 0.761 120 A CB 0.186 18.846 19.000 -0.565 0.000 1.004 120 A HN 0.610 nan 8.150 nan 0.000 0.499 121 Q N 1.204 120.743 119.800 -0.435 0.000 2.312 121 Q HA 0.406 4.744 4.340 -0.003 0.000 0.263 121 Q C -0.490 175.454 176.000 -0.093 0.000 0.995 121 Q CA -0.304 55.419 55.803 -0.133 0.000 0.853 121 Q CB 1.822 30.544 28.738 -0.027 0.000 1.300 121 Q HN 0.668 nan 8.270 nan 0.000 0.448 122 S N 0.827 116.518 115.700 -0.015 0.000 2.434 122 S HA 0.473 4.941 4.470 -0.003 0.000 0.318 122 S C 0.676 175.233 174.600 -0.072 0.000 1.062 122 S CA 0.400 58.584 58.200 -0.027 0.000 1.116 122 S CB -0.311 62.901 63.200 0.020 0.000 0.977 122 S HN 0.864 nan 8.310 nan 0.000 0.480 123 G N 4.719 113.396 108.800 -0.206 0.000 2.273 123 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.280 123 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.280 123 G C 0.315 174.915 174.900 -0.500 0.000 1.047 123 G CA 0.420 45.219 45.100 -0.501 0.000 0.869 123 G HN 0.799 nan 8.290 nan 0.000 0.502 124 F N -0.053 119.748 119.950 -0.248 0.000 2.069 124 F HA -0.090 4.430 4.527 -0.011 0.000 0.298 124 F C 2.540 178.256 175.800 -0.141 0.000 1.113 124 F CA 2.663 60.589 58.000 -0.123 0.000 1.214 124 F CB -0.091 38.872 39.000 -0.063 0.000 0.978 124 F HN 0.143 nan 8.300 nan 0.000 0.474 125 V N 0.020 119.985 119.914 0.085 0.000 2.379 125 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 125 V C 2.076 178.013 176.094 -0.262 0.000 1.044 125 V CA 1.998 64.298 62.300 -0.000 0.000 1.036 125 V CB -0.669 31.203 31.823 0.081 0.000 0.664 125 V HN 0.232 nan 8.190 nan 0.000 0.453 126 E N -0.358 119.653 120.200 -0.315 0.000 2.160 126 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 126 E C 2.113 178.543 176.600 -0.283 0.000 0.991 126 E CA 1.276 57.463 56.400 -0.356 0.000 0.810 126 E CB -0.321 29.172 29.700 -0.345 0.000 0.742 126 E HN 0.647 nan 8.360 nan 0.000 0.466 127 H N -0.334 118.601 119.070 -0.225 0.000 2.546 127 H HA 0.058 4.611 4.556 -0.005 0.000 0.277 127 H C 1.763 176.960 175.328 -0.219 0.000 1.004 127 H CA 0.593 56.511 56.048 -0.217 0.000 1.231 127 H CB -0.118 29.497 29.762 -0.245 0.000 1.382 127 H HN 0.192 nan 8.280 nan 0.000 0.580 128 L N -0.046 121.072 121.223 -0.176 0.000 2.275 128 L HA -0.065 4.274 4.340 -0.003 0.000 0.215 128 L C 1.651 178.593 176.870 0.119 0.000 1.119 128 L CA 0.610 55.360 54.840 -0.150 0.000 0.790 128 L CB -0.083 41.890 42.059 -0.143 0.000 0.919 128 L HN 0.064 nan 8.230 nan 0.000 0.443 129 R N 0.000 120.493 120.500 -0.011 0.000 2.786 129 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 129 R CA 0.000 56.126 56.100 0.044 0.000 0.921 129 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535