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 3a6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNQGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.079 0.000 1.302 2 L N 4.172 125.325 121.223 -0.118 0.000 2.264 2 L HA 0.418 4.838 4.340 0.134 0.000 0.289 2 L C -1.970 174.918 176.870 0.030 0.000 1.044 2 L CA -1.420 53.256 54.840 -0.273 0.000 0.807 2 L CB 0.813 42.541 42.059 -0.551 0.000 1.192 2 L HN 0.004 nan 8.230 nan 0.000 0.425 3 P HA 0.190 nan 4.420 nan 0.000 0.280 3 P C 0.688 178.177 177.300 0.315 0.000 1.272 3 P CA -0.533 62.663 63.100 0.161 0.000 0.819 3 P CB 1.305 33.101 31.700 0.160 0.000 1.122 4 G N 0.499 109.480 108.800 0.301 0.000 2.469 4 G HA2 -0.261 3.780 3.960 0.134 0.000 0.219 4 G HA3 -0.261 3.780 3.960 0.134 0.000 0.219 4 G C 1.239 176.316 174.900 0.294 0.000 1.150 4 G CA 1.408 46.704 45.100 0.327 0.000 0.763 4 G HN 0.542 nan 8.290 nan 0.000 0.561 5 T N 0.677 115.383 114.554 0.254 0.000 2.833 5 T HA -0.144 4.286 4.350 0.134 0.000 0.269 5 T C 1.900 176.726 174.700 0.210 0.000 1.054 5 T CA 1.147 63.410 62.100 0.271 0.000 1.135 5 T CB -0.275 68.822 68.868 0.382 0.000 0.869 5 T HN 0.341 nan 8.240 nan 0.000 0.466 6 F N 1.397 121.200 119.950 -0.245 0.000 2.102 6 F HA -0.064 4.509 4.527 0.076 0.000 0.298 6 F C 1.623 177.151 175.800 -0.455 0.000 1.105 6 F CA 1.155 58.719 58.000 -0.728 0.000 1.239 6 F CB -0.521 37.715 39.000 -1.274 0.000 0.991 6 F HN 0.086 nan 8.300 nan 0.000 0.474 7 F N 0.802 120.688 119.950 -0.107 0.000 2.216 7 F HA -0.101 4.524 4.527 0.163 0.000 0.300 7 F C 2.407 178.124 175.800 -0.139 0.000 1.085 7 F CA 1.458 59.364 58.000 -0.157 0.000 1.326 7 F CB -0.904 38.101 39.000 0.009 0.000 1.027 7 F HN 0.037 nan 8.300 nan 0.000 0.497 8 E N 0.518 120.766 120.200 0.080 0.000 2.072 8 E HA -0.132 4.298 4.350 0.134 0.000 0.191 8 E C 2.252 178.841 176.600 -0.017 0.000 0.985 8 E CA 0.982 57.411 56.400 0.049 0.000 0.801 8 E CB -0.392 29.357 29.700 0.082 0.000 0.750 8 E HN 0.137 nan 8.360 nan 0.000 0.452 9 V N 0.796 120.669 119.914 -0.069 0.000 2.332 9 V HA -0.268 3.932 4.120 0.134 0.000 0.248 9 V C 2.296 178.294 176.094 -0.161 0.000 1.055 9 V CA 1.694 63.938 62.300 -0.095 0.000 1.038 9 V CB -0.494 31.283 31.823 -0.076 0.000 0.651 9 V HN 0.353 nan 8.190 nan 0.000 0.450 10 L N -0.546 120.502 121.223 -0.291 0.000 2.456 10 L HA -0.128 4.292 4.340 0.134 0.000 0.224 10 L C 2.211 179.040 176.870 -0.070 0.000 1.148 10 L CA 1.167 55.877 54.840 -0.217 0.000 0.825 10 L CB -0.597 41.285 42.059 -0.294 0.000 0.937 10 L HN 0.348 nan 8.230 nan 0.000 0.450 11 K N -0.238 120.139 120.400 -0.039 0.000 2.525 11 K HA 0.048 4.448 4.320 0.134 0.000 0.192 11 K C 0.199 176.795 176.600 -0.006 0.000 1.029 11 K CA 0.205 56.490 56.287 -0.004 0.000 1.029 11 K CB 0.062 32.568 32.500 0.010 0.000 0.814 11 K HN 0.348 nan 8.250 nan 0.000 0.503 12 N N 1.028 119.719 118.700 -0.015 0.000 2.328 12 N HA 0.143 4.964 4.740 0.134 0.000 0.299 12 N C -0.789 174.720 175.510 -0.002 0.000 1.179 12 N CA -0.504 52.542 53.050 -0.007 0.000 0.793 12 N CB 1.584 40.071 38.487 -0.002 0.000 1.366 12 N HN -0.028 nan 8.380 nan 0.000 0.493 13 Q N 0.094 119.894 119.800 -0.000 0.000 2.373 13 Q HA 0.532 4.952 4.340 0.134 0.000 0.255 13 Q C 0.233 176.268 176.000 0.057 0.000 0.980 13 Q CA -0.128 55.681 55.803 0.009 0.000 0.882 13 Q CB 0.962 29.685 28.738 -0.025 0.000 1.249 13 Q HN 0.785 nan 8.270 nan 0.000 0.438 14 G N -0.211 108.670 108.800 0.135 0.000 2.328 14 G HA2 0.301 4.341 3.960 0.134 0.000 0.295 14 G HA3 0.301 4.341 3.960 0.134 0.000 0.295 14 G C -1.712 173.321 174.900 0.221 0.000 1.413 14 G CA -0.824 44.371 45.100 0.160 0.000 0.817 14 G HN 0.392 nan 8.290 nan 0.000 0.546 15 V N 0.451 120.413 119.914 0.080 0.000 2.407 15 V HA 0.536 4.737 4.120 0.134 0.000 0.278 15 V C 0.372 176.413 176.094 -0.089 0.000 1.037 15 V CA -0.592 61.646 62.300 -0.103 0.000 0.900 15 V CB 1.179 32.896 31.823 -0.177 0.000 0.983 15 V HN 0.620 nan 8.190 nan 0.000 0.459 16 V N 4.105 123.944 119.914 -0.125 0.000 2.617 16 V HA 0.808 5.008 4.120 0.134 0.000 0.298 16 V C 0.449 176.477 176.094 -0.110 0.000 1.048 16 V CA -0.312 61.943 62.300 -0.075 0.000 0.964 16 V CB 1.677 33.472 31.823 -0.047 0.000 1.004 16 V HN 1.003 nan 8.190 nan 0.000 0.466 17 A N 5.406 128.184 122.820 -0.070 0.000 2.365 17 A HA 0.912 5.312 4.320 0.134 0.000 0.318 17 A C -0.955 176.595 177.584 -0.057 0.000 1.091 17 A CA -0.542 51.445 52.037 -0.083 0.000 0.763 17 A CB 1.051 20.005 19.000 -0.076 0.000 1.248 17 A HN 0.732 nan 8.150 nan 0.000 0.442 18 I N 1.844 122.372 120.570 -0.069 0.000 2.468 18 I HA 0.517 4.767 4.170 0.134 0.000 0.285 18 I C 0.274 176.361 176.117 -0.050 0.000 1.039 18 I CA -0.384 60.889 61.300 -0.044 0.000 1.074 18 I CB 1.939 39.919 38.000 -0.033 0.000 1.228 18 I HN 0.717 nan 8.210 nan 0.000 0.436 19 A N 4.521 127.325 122.820 -0.027 0.000 2.305 19 A HA 0.877 5.277 4.320 0.134 0.000 0.322 19 A C 0.036 177.632 177.584 0.020 0.000 1.187 19 A CA -0.351 51.676 52.037 -0.017 0.000 0.825 19 A CB 0.909 19.902 19.000 -0.012 0.000 1.164 19 A HN 0.709 nan 8.150 nan 0.000 0.498 20 T N -0.385 114.198 114.554 0.049 0.000 2.907 20 T HA 0.628 5.058 4.350 0.134 0.000 0.290 20 T C -0.585 174.161 174.700 0.077 0.000 1.066 20 T CA -0.749 61.396 62.100 0.075 0.000 1.012 20 T CB 1.498 70.435 68.868 0.115 0.000 1.184 20 T HN 0.556 nan 8.240 nan 0.000 0.522 21 Q N 0.273 120.112 119.800 0.065 0.000 2.314 21 Q HA 0.635 5.055 4.340 0.134 0.000 0.259 21 Q C -0.040 175.990 176.000 0.050 0.000 0.951 21 Q CA -0.154 55.681 55.803 0.052 0.000 0.909 21 Q CB 0.789 29.549 28.738 0.037 0.000 1.236 21 Q HN 1.073 nan 8.270 nan 0.000 0.444 22 G N 2.067 110.895 108.800 0.046 0.000 2.552 22 G HA2 0.204 4.244 3.960 0.134 0.000 0.324 22 G HA3 0.204 4.244 3.960 0.134 0.000 0.324 22 G C 0.044 174.952 174.900 0.013 0.000 1.217 22 G CA -0.426 44.688 45.100 0.024 0.000 0.989 22 G HN 0.815 nan 8.290 nan 0.000 0.490 23 E N -0.925 119.276 120.200 0.002 0.000 2.110 23 E HA -0.135 4.295 4.350 0.134 0.000 0.193 23 E C 0.805 177.406 176.600 0.001 0.000 0.988 23 E CA 1.426 57.827 56.400 0.001 0.000 0.804 23 E CB 0.171 29.868 29.700 -0.005 0.000 0.745 23 E HN 0.401 nan 8.360 nan 0.000 0.458 24 D N -0.737 119.662 120.400 -0.001 0.000 2.369 24 D HA 0.220 4.940 4.640 0.134 0.000 0.211 24 D C 0.395 176.700 176.300 0.008 0.000 1.077 24 D CA 0.820 54.820 54.000 0.000 0.000 0.842 24 D CB 1.254 42.050 40.800 -0.006 0.000 0.947 24 D HN 0.275 nan 8.370 nan 0.000 0.509 25 G N 0.398 109.208 108.800 0.016 0.000 2.359 25 G HA2 0.156 4.196 3.960 0.134 0.000 0.293 25 G HA3 0.156 4.196 3.960 0.134 0.000 0.293 25 G C -3.046 171.880 174.900 0.043 0.000 1.300 25 G CA -1.030 44.086 45.100 0.025 0.000 0.888 25 G HN -0.225 nan 8.290 nan 0.000 0.541 26 P HA 0.460 nan 4.420 nan 0.000 0.272 26 P C -0.789 176.593 177.300 0.137 0.000 1.240 26 P CA 0.041 63.184 63.100 0.071 0.000 0.791 26 P CB 0.780 32.507 31.700 0.044 0.000 0.978 27 H N 0.206 119.281 119.070 0.009 0.000 2.865 27 H HA 0.775 5.415 4.556 0.141 0.000 0.372 27 H C -1.760 173.572 175.328 0.006 0.000 1.173 27 H CA -0.840 55.213 56.048 0.008 0.000 1.147 27 H CB 1.033 30.804 29.762 0.015 0.000 1.805 27 H HN 0.190 nan 8.280 nan 0.000 0.553 28 L N 4.656 125.512 121.223 -0.610 0.000 2.516 28 L HA 0.587 5.007 4.340 0.134 0.000 0.267 28 L C -1.403 175.170 176.870 -0.495 0.000 0.957 28 L CA -0.587 54.024 54.840 -0.382 0.000 0.860 28 L CB 1.221 43.161 42.059 -0.198 0.000 1.265 28 L HN 0.572 nan 8.230 nan 0.000 0.403 29 V N 1.755 121.486 119.914 -0.306 0.000 3.156 29 V HA 0.775 4.975 4.120 0.134 0.000 0.311 29 V C -0.771 175.220 176.094 -0.170 0.000 1.208 29 V CA -0.794 61.373 62.300 -0.221 0.000 1.063 29 V CB 2.346 34.088 31.823 -0.135 0.000 1.098 29 V HN 0.850 nan 8.190 nan 0.000 0.452 30 N N -0.612 117.980 118.700 -0.180 0.000 2.321 30 N HA 0.796 5.616 4.740 0.134 0.000 0.290 30 N C -0.822 174.539 175.510 -0.247 0.000 1.212 30 N CA -0.447 52.460 53.050 -0.237 0.000 0.767 30 N CB 2.356 40.638 38.487 -0.342 0.000 1.494 30 N HN 1.050 nan 8.380 nan 0.000 0.479 31 T N -1.120 113.263 114.554 -0.285 0.000 2.654 31 T HA 0.551 4.981 4.350 0.134 0.000 0.289 31 T C -1.772 172.641 174.700 -0.477 0.000 1.062 31 T CA -0.563 61.347 62.100 -0.317 0.000 1.041 31 T CB 0.419 69.261 68.868 -0.043 0.000 1.417 31 T HN 0.374 nan 8.240 nan 0.000 0.510 32 W N 1.629 122.739 121.300 -0.317 0.000 2.570 32 W HA 0.441 5.182 4.660 0.135 0.000 0.337 32 W C 1.303 177.723 176.519 -0.165 0.000 1.067 32 W CA -0.773 56.368 57.345 -0.340 0.000 1.229 32 W CB 0.799 29.858 29.460 -0.667 0.000 1.355 32 W HN 0.649 nan 8.180 nan 0.000 0.555 33 N N 0.484 119.285 118.700 0.169 0.000 2.094 33 N HA -0.228 4.593 4.740 0.134 0.000 0.191 33 N C 1.878 177.455 175.510 0.110 0.000 1.023 33 N CA 2.110 55.207 53.050 0.079 0.000 0.857 33 N CB -0.615 37.894 38.487 0.036 0.000 1.013 33 N HN 0.429 nan 8.380 nan 0.000 0.426 34 S N -0.960 114.832 115.700 0.155 0.000 2.515 34 S HA -0.024 4.526 4.470 0.134 0.000 0.231 34 S C 1.380 176.233 174.600 0.422 0.000 0.987 34 S CA 0.322 58.648 58.200 0.211 0.000 0.936 34 S CB -0.343 62.956 63.200 0.165 0.000 0.766 34 S HN 0.241 nan 8.310 nan 0.000 0.528 35 Y N 1.612 122.029 120.300 0.195 0.000 2.490 35 Y HA 0.442 5.073 4.550 0.135 0.000 0.285 35 Y C 1.036 176.994 175.900 0.096 0.000 1.117 35 Y CA -1.451 56.740 58.100 0.151 0.000 1.262 35 Y CB -0.557 37.923 38.460 0.033 0.000 1.043 35 Y HN 0.247 nan 8.280 nan 0.000 0.553 36 L N 1.714 123.076 121.223 0.233 0.000 2.455 36 L HA 0.075 4.495 4.340 0.134 0.000 0.272 36 L C 0.264 177.218 176.870 0.140 0.000 1.174 36 L CA 0.028 54.955 54.840 0.144 0.000 0.869 36 L CB 0.322 42.443 42.059 0.103 0.000 1.130 36 L HN -0.152 nan 8.230 nan 0.000 0.474 37 K N 3.029 123.498 120.400 0.115 0.000 2.394 37 K HA 0.416 4.817 4.320 0.134 0.000 0.260 37 K C -1.190 175.475 176.600 0.109 0.000 0.967 37 K CA -0.441 55.910 56.287 0.108 0.000 0.855 37 K CB 1.432 33.979 32.500 0.078 0.000 1.101 37 K HN 0.259 nan 8.250 nan 0.000 0.433 38 V N 6.374 126.381 119.914 0.156 0.000 2.407 38 V HA 0.444 4.644 4.120 0.134 0.000 0.278 38 V C 0.025 176.203 176.094 0.140 0.000 1.037 38 V CA -0.732 61.681 62.300 0.188 0.000 0.900 38 V CB 0.831 32.875 31.823 0.369 0.000 0.983 38 V HN 0.643 nan 8.190 nan 0.000 0.459 39 L N 2.612 123.892 121.223 0.094 0.000 2.331 39 L HA 0.618 5.038 4.340 0.134 0.000 0.268 39 L C -0.020 176.882 176.870 0.055 0.000 1.015 39 L CA -1.136 53.739 54.840 0.059 0.000 0.807 39 L CB 1.260 43.340 42.059 0.035 0.000 1.293 39 L HN 0.466 nan 8.230 nan 0.000 0.451 40 D N 0.798 121.217 120.400 0.033 0.000 2.419 40 D HA 0.195 4.915 4.640 0.134 0.000 0.236 40 D C 0.977 177.288 176.300 0.019 0.000 1.165 40 D CA 1.342 55.355 54.000 0.022 0.000 0.882 40 D CB 0.695 41.501 40.800 0.009 0.000 1.201 40 D HN 0.830 nan 8.370 nan 0.000 0.443 41 G N 1.746 110.554 108.800 0.013 0.000 2.182 41 G HA2 -0.345 3.695 3.960 0.134 0.000 0.248 41 G HA3 -0.345 3.695 3.960 0.134 0.000 0.248 41 G C 0.255 175.156 174.900 0.002 0.000 1.042 41 G CA 0.184 45.288 45.100 0.006 0.000 0.775 41 G HN 0.607 nan 8.290 nan 0.000 0.501 42 N N -1.726 116.977 118.700 0.005 0.000 2.747 42 N HA -0.161 4.659 4.740 0.134 0.000 0.249 42 N C 0.360 175.854 175.510 -0.027 0.000 1.107 42 N CA 1.775 54.814 53.050 -0.018 0.000 0.707 42 N CB -0.867 37.600 38.487 -0.033 0.000 1.054 42 N HN 0.894 nan 8.380 nan 0.000 0.555 43 R N 0.315 120.814 120.500 -0.003 0.000 2.393 43 R HA 0.622 5.042 4.340 0.134 0.000 0.310 43 R C 0.280 176.585 176.300 0.008 0.000 0.968 43 R CA -0.467 55.630 56.100 -0.006 0.000 0.867 43 R CB 1.429 31.731 30.300 0.002 0.000 1.124 43 R HN 0.119 nan 8.270 nan 0.000 0.450 44 I N 3.234 123.799 120.570 -0.008 0.000 2.362 44 I HA 0.306 4.556 4.170 0.134 0.000 0.289 44 I C -0.515 175.602 176.117 -0.000 0.000 0.994 44 I CA -1.004 60.307 61.300 0.019 0.000 1.158 44 I CB 1.939 39.948 38.000 0.015 0.000 1.315 44 I HN 0.213 nan 8.210 nan 0.000 0.451 45 V N 7.100 127.023 119.914 0.014 0.000 2.459 45 V HA 0.465 4.665 4.120 0.134 0.000 0.295 45 V C -0.099 175.989 176.094 -0.010 0.000 1.029 45 V CA -0.706 61.585 62.300 -0.015 0.000 0.874 45 V CB 2.095 33.912 31.823 -0.010 0.000 0.985 45 V HN 0.389 nan 8.190 nan 0.000 0.438 46 V N 6.459 126.346 119.914 -0.045 0.000 2.495 46 V HA 0.449 4.649 4.120 0.134 0.000 0.298 46 V C -2.326 173.726 176.094 -0.070 0.000 1.031 46 V CA -1.986 60.295 62.300 -0.032 0.000 0.871 46 V CB 2.320 34.126 31.823 -0.028 0.000 0.988 46 V HN 0.751 nan 8.190 nan 0.000 0.432 47 P HA 0.183 nan 4.420 nan 0.000 0.276 47 P C -0.760 176.550 177.300 0.016 0.000 1.235 47 P CA 0.030 62.979 63.100 -0.251 0.000 0.772 47 P CB 1.296 32.504 31.700 -0.821 0.000 0.871 48 V N 4.046 124.007 119.914 0.080 0.000 2.347 48 V HA 0.389 4.589 4.120 0.134 0.000 0.280 48 V C 1.371 177.662 176.094 0.329 0.000 1.021 48 V CA 0.303 62.741 62.300 0.230 0.000 0.847 48 V CB 0.945 32.917 31.823 0.248 0.000 0.990 48 V HN 0.793 nan 8.190 nan 0.000 0.444 49 G N 3.255 112.336 108.800 0.469 0.000 2.599 49 G HA2 0.288 4.328 3.960 0.134 0.000 0.210 49 G HA3 0.288 4.328 3.960 0.134 0.000 0.210 49 G C 1.012 176.015 174.900 0.172 0.000 1.177 49 G CA 0.851 46.219 45.100 0.446 0.000 0.835 49 G HN 0.811 nan 8.290 nan 0.000 0.575 50 G N -0.325 108.524 108.800 0.080 0.000 2.992 50 G HA2 0.318 4.358 3.960 0.134 0.000 0.195 50 G HA3 0.318 4.358 3.960 0.134 0.000 0.195 50 G C 0.777 175.528 174.900 -0.249 0.000 2.032 50 G CA 0.256 45.325 45.100 -0.050 0.000 0.831 50 G HN 0.354 nan 8.290 nan 0.000 0.647 51 M N 1.057 120.628 119.600 -0.050 0.000 2.393 51 M HA -0.192 4.368 4.480 0.134 0.000 0.201 51 M C 0.927 177.171 176.300 -0.093 0.000 0.403 51 M CA 0.247 55.562 55.300 0.025 0.000 0.471 51 M CB -1.431 31.272 32.600 0.171 0.000 1.669 51 M HN 0.537 nan 8.290 nan 0.000 0.864 52 H N 0.004 119.100 119.070 0.044 0.000 2.363 52 H HA -0.016 4.621 4.556 0.136 0.000 0.301 52 H C 2.081 177.380 175.328 -0.048 0.000 1.074 52 H CA 1.867 57.897 56.048 -0.030 0.000 1.354 52 H CB 0.006 29.756 29.762 -0.020 0.000 1.397 52 H HN 0.595 nan 8.280 nan 0.000 0.516 53 K N 0.611 121.066 120.400 0.091 0.000 2.057 53 K HA -0.106 4.295 4.320 0.134 0.000 0.206 53 K C 2.056 178.681 176.600 0.043 0.000 1.050 53 K CA 1.517 57.795 56.287 -0.015 0.000 0.935 53 K CB 0.119 32.493 32.500 -0.209 0.000 0.715 53 K HN 0.059 nan 8.250 nan 0.000 0.439 54 T N 1.035 115.687 114.554 0.164 0.000 2.665 54 T HA -0.207 4.223 4.350 0.134 0.000 0.268 54 T C 1.633 176.407 174.700 0.124 0.000 1.035 54 T CA 1.846 64.073 62.100 0.212 0.000 1.151 54 T CB -0.215 68.809 68.868 0.260 0.000 0.862 54 T HN 0.450 nan 8.240 nan 0.000 0.438 55 E N 0.669 120.828 120.200 -0.069 0.000 2.077 55 E HA -0.108 4.322 4.350 0.134 0.000 0.193 55 E C 2.382 178.862 176.600 -0.200 0.000 0.989 55 E CA 0.952 57.079 56.400 -0.455 0.000 0.800 55 E CB -0.218 28.909 29.700 -0.956 0.000 0.746 55 E HN 0.480 nan 8.360 nan 0.000 0.452 56 A N 1.088 123.846 122.820 -0.103 0.000 1.933 56 A HA -0.212 4.188 4.320 0.134 0.000 0.218 56 A C 1.897 179.472 177.584 -0.015 0.000 1.175 56 A CA 1.661 53.665 52.037 -0.055 0.000 0.628 56 A CB -0.569 18.407 19.000 -0.041 0.000 0.814 56 A HN 0.255 nan 8.150 nan 0.000 0.444 57 N N 0.038 118.747 118.700 0.015 0.000 2.142 57 N HA -0.095 4.725 4.740 0.134 0.000 0.186 57 N C 1.586 177.134 175.510 0.062 0.000 1.023 57 N CA 1.427 54.503 53.050 0.044 0.000 0.852 57 N CB -0.582 37.951 38.487 0.076 0.000 0.998 57 N HN 0.230 nan 8.380 nan 0.000 0.424 58 V N 1.438 121.410 119.914 0.097 0.000 2.490 58 V HA -0.183 4.017 4.120 0.134 0.000 0.250 58 V C 2.300 178.445 176.094 0.086 0.000 1.061 58 V CA 1.624 64.005 62.300 0.134 0.000 1.064 58 V CB -0.937 31.064 31.823 0.296 0.000 0.670 58 V HN 0.293 nan 8.190 nan 0.000 0.461 59 A N 0.028 122.874 122.820 0.042 0.000 1.940 59 A HA -0.242 4.158 4.320 0.134 0.000 0.219 59 A C 2.386 179.985 177.584 0.025 0.000 1.176 59 A CA 1.921 53.972 52.037 0.024 0.000 0.631 59 A CB -0.424 18.572 19.000 -0.006 0.000 0.814 59 A HN 0.538 nan 8.150 nan 0.000 0.446 60 R N -1.236 119.278 120.500 0.024 0.000 2.062 60 R HA -0.007 4.413 4.340 0.134 0.000 0.229 60 R C -0.203 176.114 176.300 0.028 0.000 1.128 60 R CA 1.251 57.364 56.100 0.021 0.000 0.960 60 R CB 0.028 30.339 30.300 0.017 0.000 0.855 60 R HN 0.453 nan 8.270 nan 0.000 0.432 61 D N -0.017 120.406 120.400 0.038 0.000 2.602 61 D HA -0.024 4.697 4.640 0.134 0.000 0.245 61 D C 0.232 176.563 176.300 0.052 0.000 1.325 61 D CA -0.223 53.800 54.000 0.039 0.000 0.952 61 D CB 1.231 42.051 40.800 0.033 0.000 1.317 61 D HN 0.085 nan 8.370 nan 0.000 0.577 62 E N 3.325 123.555 120.200 0.049 0.000 2.478 62 E HA -0.065 4.365 4.350 0.134 0.000 0.198 62 E C -0.199 176.428 176.600 0.045 0.000 1.046 62 E CA 0.184 56.619 56.400 0.059 0.000 0.870 62 E CB 0.088 29.819 29.700 0.053 0.000 0.818 62 E HN 0.378 nan 8.360 nan 0.000 0.527 63 R N 1.223 121.744 120.500 0.035 0.000 2.347 63 R HA 0.326 4.747 4.340 0.134 0.000 0.304 63 R C 0.174 176.490 176.300 0.027 0.000 1.072 63 R CA -0.167 55.948 56.100 0.024 0.000 0.980 63 R CB 1.440 31.751 30.300 0.018 0.000 0.986 63 R HN 0.084 nan 8.270 nan 0.000 0.448 64 V N 0.631 120.556 119.914 0.018 0.000 3.074 64 V HA 0.671 4.871 4.120 0.134 0.000 0.314 64 V C -1.063 175.035 176.094 0.007 0.000 1.117 64 V CA -1.238 61.073 62.300 0.018 0.000 1.014 64 V CB 1.947 33.781 31.823 0.018 0.000 1.057 64 V HN 0.387 nan 8.190 nan 0.000 0.438 65 L N 3.047 124.273 121.223 0.006 0.000 2.362 65 L HA 0.777 5.197 4.340 0.134 0.000 0.271 65 L C -0.293 176.578 176.870 0.001 0.000 1.002 65 L CA -0.418 54.424 54.840 0.003 0.000 0.818 65 L CB 1.761 43.823 42.059 0.004 0.000 1.298 65 L HN 0.961 nan 8.230 nan 0.000 0.420 66 M N 2.244 121.849 119.600 0.007 0.000 2.386 66 M HA 0.709 5.269 4.480 0.134 0.000 0.293 66 M C -1.184 175.140 176.300 0.040 0.000 1.120 66 M CA -0.201 55.107 55.300 0.014 0.000 0.909 66 M CB 2.149 34.759 32.600 0.016 0.000 1.661 66 M HN 0.766 nan 8.290 nan 0.000 0.452 67 T N 3.302 117.878 114.554 0.036 0.000 2.907 67 T HA 0.870 5.300 4.350 0.134 0.000 0.292 67 T C -0.688 174.052 174.700 0.066 0.000 1.043 67 T CA -0.797 61.341 62.100 0.063 0.000 1.003 67 T CB 1.850 70.738 68.868 0.033 0.000 1.084 67 T HN 0.951 nan 8.240 nan 0.000 0.483 68 L N -1.640 119.649 121.223 0.111 0.000 2.869 68 L HA 0.961 5.381 4.340 0.134 0.000 0.265 68 L C -0.530 176.415 176.870 0.124 0.000 1.011 68 L CA -0.947 53.947 54.840 0.090 0.000 0.913 68 L CB 1.360 43.465 42.059 0.077 0.000 1.490 68 L HN 1.193 nan 8.230 nan 0.000 0.410 69 G N -0.330 108.517 108.800 0.079 0.000 2.428 69 G HA2 0.580 4.620 3.960 0.134 0.000 0.304 69 G HA3 0.580 4.620 3.960 0.134 0.000 0.304 69 G C -1.922 173.006 174.900 0.046 0.000 1.303 69 G CA 0.022 45.171 45.100 0.082 0.000 0.825 69 G HN 0.977 nan 8.290 nan 0.000 0.484 70 S N -1.611 114.113 115.700 0.040 0.000 2.563 70 S HA 0.458 5.008 4.470 0.134 0.000 0.279 70 S C 0.582 175.195 174.600 0.020 0.000 1.155 70 S CA -0.346 57.870 58.200 0.027 0.000 0.928 70 S CB 1.975 65.188 63.200 0.023 0.000 1.107 70 S HN 0.813 nan 8.310 nan 0.000 0.462 71 R N 2.710 123.219 120.500 0.015 0.000 2.237 71 R HA 0.182 4.602 4.340 0.134 0.000 0.219 71 R C 1.294 177.600 176.300 0.011 0.000 1.080 71 R CA 1.505 57.611 56.100 0.010 0.000 0.995 71 R CB -0.047 30.258 30.300 0.008 0.000 0.875 71 R HN 0.617 nan 8.270 nan 0.000 0.462 72 K N -0.938 119.471 120.400 0.014 0.000 2.404 72 K HA 0.149 4.549 4.320 0.134 0.000 0.194 72 K C -0.566 176.046 176.600 0.019 0.000 1.023 72 K CA 0.051 56.346 56.287 0.014 0.000 1.094 72 K CB 0.985 33.492 32.500 0.011 0.000 0.841 72 K HN -0.075 nan 8.250 nan 0.000 0.523 73 V N 1.578 121.507 119.914 0.026 0.000 2.495 73 V HA 0.366 4.566 4.120 0.134 0.000 0.298 73 V C -0.150 175.963 176.094 0.031 0.000 1.031 73 V CA -1.333 60.990 62.300 0.037 0.000 0.871 73 V CB 1.418 33.276 31.823 0.058 0.000 0.988 73 V HN 0.143 nan 8.190 nan 0.000 0.432 74 A N 3.817 126.655 122.820 0.031 0.000 2.488 74 A HA 0.628 5.028 4.320 0.134 0.000 0.249 74 A C 0.867 178.460 177.584 0.016 0.000 1.083 74 A CA 0.605 52.654 52.037 0.020 0.000 0.768 74 A CB 0.112 19.125 19.000 0.021 0.000 1.017 74 A HN 1.100 nan 8.150 nan 0.000 0.496 75 G N 0.903 109.702 108.800 -0.003 0.000 2.509 75 G HA2 0.364 4.404 3.960 0.134 0.000 0.269 75 G HA3 0.364 4.404 3.960 0.134 0.000 0.269 75 G C 0.817 175.708 174.900 -0.016 0.000 1.416 75 G CA -0.527 44.559 45.100 -0.023 0.000 1.052 75 G HN 0.749 nan 8.290 nan 0.000 0.542 76 R N -0.738 119.745 120.500 -0.027 0.000 2.115 76 R HA 0.005 4.425 4.340 0.134 0.000 0.226 76 R C 1.048 177.342 176.300 -0.011 0.000 1.100 76 R CA 1.022 57.112 56.100 -0.017 0.000 0.980 76 R CB 0.098 30.384 30.300 -0.023 0.000 0.875 76 R HN 0.334 nan 8.270 nan 0.000 0.445 77 N N -0.956 117.735 118.700 -0.014 0.000 2.171 77 N HA 0.160 4.980 4.740 0.134 0.000 0.212 77 N C 0.038 175.544 175.510 -0.008 0.000 1.184 77 N CA 0.435 53.479 53.050 -0.010 0.000 0.888 77 N CB 2.054 40.533 38.487 -0.013 0.000 1.038 77 N HN 0.207 nan 8.380 nan 0.000 0.517 78 G N 0.388 109.184 108.800 -0.007 0.000 2.322 78 G HA2 0.272 4.312 3.960 0.134 0.000 0.295 78 G HA3 0.272 4.312 3.960 0.134 0.000 0.295 78 G C -3.224 171.674 174.900 -0.004 0.000 1.369 78 G CA -0.747 44.350 45.100 -0.005 0.000 0.821 78 G HN -0.243 nan 8.290 nan 0.000 0.536 79 P HA 0.465 nan 4.420 nan 0.000 0.268 79 P C 0.434 177.733 177.300 -0.002 0.000 1.204 79 P CA 1.812 64.913 63.100 0.001 0.000 0.768 79 P CB 1.007 32.708 31.700 0.003 0.000 0.842 80 G N 0.296 109.096 108.800 0.000 0.000 2.911 80 G HA2 0.213 4.253 3.960 0.134 0.000 0.686 80 G HA3 0.213 4.253 3.960 0.134 0.000 0.686 80 G C -0.818 174.073 174.900 -0.016 0.000 1.136 80 G CA -0.347 44.751 45.100 -0.003 0.000 0.764 80 G HN 0.731 nan 8.290 nan 0.000 0.626 81 T N -0.115 114.430 114.554 -0.015 0.000 2.739 81 T HA 1.023 5.454 4.350 0.134 0.000 0.303 81 T C 0.335 175.004 174.700 -0.051 0.000 1.389 81 T CA 0.802 62.867 62.100 -0.057 0.000 1.001 81 T CB 1.467 70.298 68.868 -0.061 0.000 1.436 81 T HN 2.552 nan 8.240 nan 0.000 0.500 82 G N 0.333 109.032 108.800 -0.169 0.000 2.488 82 G HA2 0.629 4.669 3.960 0.134 0.000 0.301 82 G HA3 0.629 4.669 3.960 0.134 0.000 0.301 82 G C -2.367 172.288 174.900 -0.407 0.000 1.339 82 G CA -0.586 44.465 45.100 -0.082 0.000 0.803 82 G HN 0.568 nan 8.290 nan 0.000 0.482 83 F N -0.811 119.167 119.950 0.046 0.000 2.588 83 F HA 0.660 5.196 4.527 0.015 0.000 0.310 83 F C -0.425 175.391 175.800 0.027 0.000 1.082 83 F CA -0.784 57.246 58.000 0.051 0.000 0.929 83 F CB 2.531 41.599 39.000 0.113 0.000 1.254 83 F HN 0.424 nan 8.300 nan 0.000 0.455 84 L N 4.492 125.807 121.223 0.154 0.000 2.287 84 L HA 0.665 5.086 4.340 0.134 0.000 0.287 84 L C -1.120 175.809 176.870 0.099 0.000 1.022 84 L CA -0.218 54.680 54.840 0.096 0.000 0.814 84 L CB 0.557 42.640 42.059 0.039 0.000 1.217 84 L HN 0.472 nan 8.230 nan 0.000 0.420 85 I N 5.322 125.929 120.570 0.062 0.000 2.404 85 I HA 0.503 4.753 4.170 0.134 0.000 0.293 85 I C -0.119 175.993 176.117 -0.007 0.000 0.992 85 I CA -0.665 60.636 61.300 0.002 0.000 1.149 85 I CB 1.459 39.434 38.000 -0.041 0.000 1.315 85 I HN 0.556 nan 8.210 nan 0.000 0.446 86 R N 3.771 124.259 120.500 -0.019 0.000 2.562 86 R HA 0.832 5.253 4.340 0.134 0.000 0.298 86 R C -0.301 175.983 176.300 -0.027 0.000 0.961 86 R CA -0.712 55.379 56.100 -0.015 0.000 0.881 86 R CB 2.290 32.586 30.300 -0.007 0.000 1.159 86 R HN 0.863 nan 8.270 nan 0.000 0.450 87 G N 0.033 108.820 108.800 -0.021 0.000 2.548 87 G HA2 0.319 4.359 3.960 0.134 0.000 0.301 87 G HA3 0.319 4.359 3.960 0.134 0.000 0.301 87 G C -1.446 173.446 174.900 -0.013 0.000 1.349 87 G CA -0.698 44.387 45.100 -0.024 0.000 0.792 87 G HN 0.502 nan 8.290 nan 0.000 0.481 88 S N -0.967 114.726 115.700 -0.012 0.000 2.475 88 S HA 0.827 5.377 4.470 0.134 0.000 0.298 88 S C 0.014 174.609 174.600 -0.009 0.000 1.119 88 S CA 0.002 58.202 58.200 -0.001 0.000 1.085 88 S CB 1.761 64.964 63.200 0.004 0.000 1.028 88 S HN 1.838 nan 8.310 nan 0.000 0.489 89 A N 1.855 124.677 122.820 0.003 0.000 2.324 89 A HA 0.935 5.336 4.320 0.134 0.000 0.330 89 A C -0.051 177.541 177.584 0.014 0.000 1.165 89 A CA -0.695 51.327 52.037 -0.025 0.000 0.813 89 A CB 0.978 19.968 19.000 -0.016 0.000 1.197 89 A HN 1.685 nan 8.150 nan 0.000 0.484 90 A N 0.974 123.769 122.820 -0.043 0.000 2.515 90 A HA 0.777 5.177 4.320 0.134 0.000 0.298 90 A C -1.412 176.142 177.584 -0.050 0.000 1.059 90 A CA -0.444 51.622 52.037 0.048 0.000 0.698 90 A CB 0.829 19.856 19.000 0.046 0.000 1.289 90 A HN 0.677 nan 8.150 nan 0.000 0.404 91 F N 1.679 121.647 119.950 0.029 0.000 2.420 91 F HA 0.631 5.240 4.527 0.137 0.000 0.342 91 F C 0.853 176.673 175.800 0.034 0.000 1.113 91 F CA -0.142 57.879 58.000 0.036 0.000 1.059 91 F CB 1.694 40.711 39.000 0.029 0.000 1.128 91 F HN 0.416 nan 8.300 nan 0.000 0.475 92 R N 0.836 121.445 120.500 0.181 0.000 2.599 92 R HA 0.390 4.810 4.340 0.134 0.000 0.295 92 R C 0.378 176.730 176.300 0.086 0.000 0.963 92 R CA -0.283 55.890 56.100 0.122 0.000 0.883 92 R CB 1.745 32.119 30.300 0.122 0.000 1.171 92 R HN 0.753 nan 8.270 nan 0.000 0.450 93 T N -3.262 111.232 114.554 -0.101 0.000 3.044 93 T HA 0.116 4.546 4.350 0.134 0.000 0.260 93 T C 0.140 174.350 174.700 -0.818 0.000 1.019 93 T CA -0.093 61.732 62.100 -0.460 0.000 0.921 93 T CB 0.025 68.727 68.868 -0.277 0.000 1.053 93 T HN 0.634 nan 8.240 nan 0.000 0.533 94 D N -0.646 119.546 120.400 -0.346 0.000 2.692 94 D HA 0.543 5.263 4.640 0.134 0.000 0.303 94 D C 0.284 176.620 176.300 0.060 0.000 1.278 94 D CA 0.028 53.925 54.000 -0.172 0.000 0.852 94 D CB 0.898 41.615 40.800 -0.138 0.000 1.375 94 D HN 0.598 nan 8.370 nan 0.000 0.453 95 G N -0.603 108.255 108.800 0.098 0.000 2.757 95 G HA2 -0.078 3.963 3.960 0.134 0.000 0.638 95 G HA3 -0.078 3.963 3.960 0.134 0.000 0.638 95 G C -2.120 172.855 174.900 0.125 0.000 1.344 95 G CA -0.222 44.933 45.100 0.092 0.000 0.855 95 G HN 0.584 nan 8.290 nan 0.000 0.537 96 P HA 0.017 nan 4.420 nan 0.000 0.221 96 P C 1.294 178.627 177.300 0.053 0.000 1.150 96 P CA 1.677 64.812 63.100 0.057 0.000 0.800 96 P CB 0.063 31.783 31.700 0.034 0.000 0.787 97 E N -1.111 119.132 120.200 0.071 0.000 2.107 97 E HA -0.139 4.291 4.350 0.134 0.000 0.191 97 E C 1.818 178.464 176.600 0.076 0.000 0.982 97 E CA 0.670 57.105 56.400 0.058 0.000 0.809 97 E CB -0.595 29.137 29.700 0.053 0.000 0.756 97 E HN 0.175 nan 8.360 nan 0.000 0.459 98 F N 2.369 122.313 119.950 -0.010 0.000 2.134 98 F HA -0.157 4.450 4.527 0.133 0.000 0.299 98 F C 2.053 177.842 175.800 -0.019 0.000 1.097 98 F CA 1.246 59.238 58.000 -0.013 0.000 1.264 98 F CB 0.163 39.161 39.000 -0.004 0.000 1.001 98 F HN -0.140 nan 8.300 nan 0.000 0.479 99 E N 0.648 120.834 120.200 -0.023 0.000 2.204 99 E HA -0.170 4.260 4.350 0.134 0.000 0.195 99 E C 2.372 178.868 176.600 -0.173 0.000 0.990 99 E CA 0.961 57.288 56.400 -0.121 0.000 0.821 99 E CB -0.807 28.895 29.700 0.004 0.000 0.750 99 E HN 0.510 nan 8.360 nan 0.000 0.477 100 A N 1.310 124.058 122.820 -0.120 0.000 2.024 100 A HA -0.165 4.235 4.320 0.134 0.000 0.220 100 A C 1.992 179.503 177.584 -0.123 0.000 1.164 100 A CA 1.582 53.564 52.037 -0.092 0.000 0.643 100 A CB -0.400 18.576 19.000 -0.041 0.000 0.806 100 A HN 0.314 nan 8.150 nan 0.000 0.451 101 I N -4.884 115.557 120.570 -0.214 0.000 4.081 101 I HA 0.544 4.795 4.170 0.134 0.000 0.333 101 I C 1.557 177.478 176.117 -0.327 0.000 1.413 101 I CA 0.076 61.278 61.300 -0.164 0.000 1.110 101 I CB -0.248 37.681 38.000 -0.118 0.000 1.082 101 I HN 0.005 nan 8.210 nan 0.000 0.402 102 A N 2.335 124.839 122.820 -0.527 0.000 2.121 102 A HA -0.128 4.272 4.320 0.134 0.000 0.218 102 A C 2.402 179.769 177.584 -0.361 0.000 1.154 102 A CA 1.392 53.077 52.037 -0.586 0.000 0.679 102 A CB -0.737 17.928 19.000 -0.558 0.000 0.795 102 A HN 0.656 nan 8.150 nan 0.000 0.458 103 R N -1.441 118.843 120.500 -0.360 0.000 2.159 103 R HA -0.070 4.350 4.340 0.134 0.000 0.237 103 R C -0.409 175.576 176.300 -0.525 0.000 1.131 103 R CA 0.832 56.685 56.100 -0.411 0.000 0.982 103 R CB -0.664 29.351 30.300 -0.475 0.000 0.868 103 R HN 0.339 nan 8.270 nan 0.000 0.453 104 F N 2.479 122.135 119.950 -0.490 0.000 2.439 104 F HA 0.225 4.834 4.527 0.138 0.000 0.356 104 F C 1.004 176.354 175.800 -0.749 0.000 1.161 104 F CA -0.430 57.108 58.000 -0.771 0.000 1.151 104 F CB 1.118 39.351 39.000 -1.279 0.000 1.222 104 F HN -0.202 nan 8.300 nan 0.000 0.558 105 K N 3.735 123.967 120.400 -0.280 0.000 2.365 105 K HA -0.116 4.285 4.320 0.134 0.000 0.199 105 K C 1.870 178.479 176.600 0.015 0.000 1.045 105 K CA 0.541 56.770 56.287 -0.096 0.000 0.962 105 K CB -0.191 32.312 32.500 0.004 0.000 0.759 105 K HN 0.787 nan 8.250 nan 0.000 0.469 106 W N 0.939 122.311 121.300 0.120 0.000 2.825 106 W HA 0.232 4.969 4.660 0.128 0.000 0.243 106 W C 0.212 176.806 176.519 0.125 0.000 1.293 106 W CA -0.344 57.071 57.345 0.117 0.000 1.403 106 W CB -0.557 28.972 29.460 0.116 0.000 1.134 106 W HN -0.198 nan 8.180 nan 0.000 0.666 107 A N 3.226 125.920 122.820 -0.210 0.000 2.396 107 A HA 0.208 4.608 4.320 0.134 0.000 0.279 107 A C 1.524 179.215 177.584 0.177 0.000 1.165 107 A CA -0.386 51.587 52.037 -0.106 0.000 0.824 107 A CB 0.085 18.834 19.000 -0.419 0.000 1.100 107 A HN 0.435 nan 8.150 nan 0.000 0.516 108 R N 2.162 122.803 120.500 0.236 0.000 2.236 108 R HA 0.381 4.801 4.340 0.134 0.000 0.208 108 R C 0.471 176.921 176.300 0.251 0.000 1.036 108 R CA 1.150 57.382 56.100 0.221 0.000 1.001 108 R CB -0.082 30.325 30.300 0.177 0.000 0.896 108 R HN 0.847 nan 8.270 nan 0.000 0.464 109 A N 0.213 123.239 122.820 0.343 0.000 2.586 109 A HA 0.710 5.110 4.320 0.134 0.000 0.290 109 A C -1.761 176.033 177.584 0.352 0.000 1.086 109 A CA -0.524 51.737 52.037 0.373 0.000 0.665 109 A CB 1.160 20.353 19.000 0.321 0.000 1.279 109 A HN 0.275 nan 8.150 nan 0.000 0.423 110 A N 0.108 123.121 122.820 0.322 0.000 2.318 110 A HA 0.658 5.058 4.320 0.134 0.000 0.324 110 A C -0.889 176.647 177.584 -0.079 0.000 1.170 110 A CA -0.451 51.645 52.037 0.099 0.000 0.810 110 A CB 0.774 19.841 19.000 0.111 0.000 1.198 110 A HN 1.884 nan 8.150 nan 0.000 0.484 111 L N 4.025 125.103 121.223 -0.242 0.000 2.260 111 L HA 0.578 4.998 4.340 0.134 0.000 0.289 111 L C -0.838 175.864 176.870 -0.281 0.000 1.057 111 L CA 0.037 54.552 54.840 -0.541 0.000 0.811 111 L CB 1.030 42.748 42.059 -0.567 0.000 1.184 111 L HN 0.353 nan 8.230 nan 0.000 0.429 112 V N 7.365 127.131 119.914 -0.246 0.000 2.328 112 V HA 0.418 4.618 4.120 0.134 0.000 0.278 112 V C 0.225 176.253 176.094 -0.110 0.000 1.021 112 V CA -0.367 61.861 62.300 -0.120 0.000 0.838 112 V CB 1.114 32.900 31.823 -0.062 0.000 0.999 112 V HN 0.612 nan 8.190 nan 0.000 0.447 113 I N 3.997 124.517 120.570 -0.083 0.000 2.330 113 I HA 0.305 4.555 4.170 0.134 0.000 0.289 113 I C 0.339 176.427 176.117 -0.048 0.000 1.001 113 I CA -0.050 61.211 61.300 -0.066 0.000 1.193 113 I CB 1.718 39.681 38.000 -0.062 0.000 1.345 113 I HN 0.486 nan 8.210 nan 0.000 0.461 114 T N 6.080 120.611 114.554 -0.039 0.000 2.727 114 T HA 0.256 4.686 4.350 0.134 0.000 0.298 114 T C 0.185 174.860 174.700 -0.041 0.000 0.942 114 T CA -0.389 61.691 62.100 -0.033 0.000 0.997 114 T CB 0.679 69.535 68.868 -0.020 0.000 0.917 114 T HN 0.161 nan 8.240 nan 0.000 0.487 115 V N 5.095 124.974 119.914 -0.059 0.000 2.572 115 V HA 0.081 4.281 4.120 0.134 0.000 0.291 115 V C 1.510 177.569 176.094 -0.057 0.000 1.039 115 V CA 0.065 62.319 62.300 -0.076 0.000 1.055 115 V CB 1.016 32.760 31.823 -0.133 0.000 0.969 115 V HN 0.857 nan 8.190 nan 0.000 0.482 116 V N 1.578 121.464 119.914 -0.046 0.000 3.379 116 V HA 0.363 4.563 4.120 0.134 0.000 0.249 116 V C 0.616 176.691 176.094 -0.031 0.000 1.184 116 V CA 0.891 63.172 62.300 -0.031 0.000 1.106 116 V CB 0.452 32.264 31.823 -0.019 0.000 0.826 116 V HN 0.874 nan 8.190 nan 0.000 0.465 117 S N -0.477 115.200 115.700 -0.038 0.000 2.547 117 S HA 0.879 5.430 4.470 0.134 0.000 0.270 117 S C -0.810 173.766 174.600 -0.039 0.000 1.150 117 S CA -0.031 58.151 58.200 -0.029 0.000 0.850 117 S CB 1.715 64.910 63.200 -0.009 0.000 1.118 117 S HN 1.655 nan 8.310 nan 0.000 0.461 118 A N 1.184 123.992 122.820 -0.021 0.000 2.385 118 A HA 0.772 5.172 4.320 0.134 0.000 0.290 118 A C -0.799 176.866 177.584 0.135 0.000 1.094 118 A CA -0.462 51.585 52.037 0.017 0.000 0.729 118 A CB 1.295 20.212 19.000 -0.139 0.000 1.194 118 A HN 0.877 nan 8.150 nan 0.000 0.442 119 E N 2.221 122.527 120.200 0.178 0.000 2.176 119 E HA 0.308 4.738 4.350 0.134 0.000 0.267 119 E C -0.591 176.026 176.600 0.029 0.000 0.893 119 E CA -0.471 55.992 56.400 0.104 0.000 0.761 119 E CB 1.133 30.853 29.700 0.033 0.000 1.133 119 E HN 0.717 nan 8.360 nan 0.000 0.409 120 Q N 3.010 122.723 119.800 -0.144 0.000 2.323 120 Q HA 0.090 4.510 4.340 0.134 0.000 0.257 120 Q C 0.156 175.952 176.000 -0.339 0.000 1.022 120 Q CA 0.114 55.531 55.803 -0.643 0.000 0.919 120 Q CB 0.602 29.008 28.738 -0.553 0.000 1.220 120 Q HN 0.671 nan 8.270 nan 0.000 0.427 121 T N 1.769 116.128 114.554 -0.325 0.000 3.145 121 T HA 0.315 4.745 4.350 0.134 0.000 0.255 121 T C 0.006 174.622 174.700 -0.140 0.000 1.039 121 T CA -0.308 61.693 62.100 -0.165 0.000 0.928 121 T CB 0.229 69.031 68.868 -0.110 0.000 1.029 121 T HN 0.387 nan 8.240 nan 0.000 0.554 122 L N 0.000 121.118 121.223 -0.175 0.000 2.949 122 L HA 0.000 4.420 4.340 0.134 0.000 0.249 122 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 122 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502