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 2qqy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHDVKELIEG LNEDLAGEYS AIIXYNHNAA TVSGIYRQVL KPFFESEISD DATA SEQUENCE EQGHALYLAE KIKTLGGTPT TIPLRVKQAE DVREXLEYAR QSEYETIKRY DATA SEQUENCE EKRKEQAANL NXTELVVKLE DXIADETNHX EELDRLLN 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 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 H N 0.748 119.818 119.070 0.001 0.000 2.357 3 H HA 0.029 4.586 4.556 0.002 0.000 0.301 3 H C 1.233 176.561 175.328 0.002 0.000 1.082 3 H CA 2.578 58.627 56.048 0.001 0.000 1.342 3 H CB -0.206 29.557 29.762 0.001 0.000 1.389 3 H HN 0.620 nan 8.280 nan 0.000 0.511 4 D N -0.368 120.059 120.400 0.045 0.000 2.117 4 D HA -0.132 4.508 4.640 0.001 0.000 0.197 4 D C 2.383 178.651 176.300 -0.053 0.000 0.987 4 D CA 1.209 55.205 54.000 -0.006 0.000 0.829 4 D CB -0.279 40.550 40.800 0.047 0.000 0.961 4 D HN 0.286 nan 8.370 nan 0.000 0.460 5 V N 0.916 120.810 119.914 -0.034 0.000 2.358 5 V HA -0.215 3.906 4.120 0.001 0.000 0.246 5 V C 2.451 178.509 176.094 -0.059 0.000 1.047 5 V CA 1.493 63.773 62.300 -0.034 0.000 1.035 5 V CB -0.378 31.436 31.823 -0.016 0.000 0.658 5 V HN 0.170 nan 8.190 nan 0.000 0.452 6 K N 0.245 120.593 120.400 -0.087 0.000 2.044 6 K HA -0.254 4.067 4.320 0.001 0.000 0.210 6 K C 2.071 178.593 176.600 -0.130 0.000 1.049 6 K CA 2.146 58.369 56.287 -0.106 0.000 0.927 6 K CB -0.157 32.265 32.500 -0.131 0.000 0.713 6 K HN 0.571 nan 8.250 nan 0.000 0.443 7 E N 0.358 120.440 120.200 -0.196 0.000 2.107 7 E HA -0.176 4.175 4.350 0.001 0.000 0.191 7 E C 2.052 178.604 176.600 -0.079 0.000 0.982 7 E CA 0.903 57.209 56.400 -0.157 0.000 0.809 7 E CB -0.101 29.477 29.700 -0.203 0.000 0.756 7 E HN 0.241 nan 8.360 nan 0.000 0.459 8 L N 1.331 122.517 121.223 -0.062 0.000 2.012 8 L HA -0.180 4.161 4.340 0.001 0.000 0.210 8 L C 2.065 178.924 176.870 -0.019 0.000 1.073 8 L CA 1.573 56.397 54.840 -0.027 0.000 0.748 8 L CB -0.279 41.770 42.059 -0.016 0.000 0.891 8 L HN 0.073 nan 8.230 nan 0.000 0.431 9 I N -0.343 120.209 120.570 -0.029 0.000 2.163 9 I HA -0.322 3.849 4.170 0.001 0.000 0.243 9 I C 2.447 178.552 176.117 -0.020 0.000 1.085 9 I CA 1.659 62.946 61.300 -0.023 0.000 1.347 9 I CB -0.428 37.556 38.000 -0.026 0.000 1.044 9 I HN 0.359 nan 8.210 nan 0.000 0.408 10 E N 0.696 120.876 120.200 -0.032 0.000 2.097 10 E HA -0.220 4.130 4.350 0.001 0.000 0.196 10 E C 2.276 178.864 176.600 -0.020 0.000 1.000 10 E CA 1.396 57.779 56.400 -0.027 0.000 0.804 10 E CB -0.412 29.264 29.700 -0.039 0.000 0.740 10 E HN 0.632 nan 8.360 nan 0.000 0.454 11 G N 1.121 109.909 108.800 -0.020 0.000 2.459 11 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 11 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 11 G C 1.551 176.452 174.900 0.002 0.000 1.183 11 G CA 0.719 45.811 45.100 -0.012 0.000 0.776 11 G HN 0.106 nan 8.290 nan 0.000 0.552 12 L N 0.439 121.674 121.223 0.020 0.000 2.081 12 L HA -0.145 4.196 4.340 0.001 0.000 0.212 12 L C 2.736 179.618 176.870 0.021 0.000 1.080 12 L CA 1.040 55.905 54.840 0.043 0.000 0.754 12 L CB -0.452 41.627 42.059 0.033 0.000 0.893 12 L HN 0.165 nan 8.230 nan 0.000 0.433 13 N N -0.505 118.199 118.700 0.006 0.000 2.188 13 N HA -0.167 4.574 4.740 0.001 0.000 0.184 13 N C 1.854 177.364 175.510 0.001 0.000 1.018 13 N CA 0.905 53.960 53.050 0.008 0.000 0.858 13 N CB -0.043 38.450 38.487 0.010 0.000 0.989 13 N HN 0.270 nan 8.380 nan 0.000 0.426 14 E N 1.213 121.404 120.200 -0.014 0.000 2.106 14 E HA -0.116 4.235 4.350 0.001 0.000 0.192 14 E C 1.041 177.605 176.600 -0.061 0.000 0.984 14 E CA 0.756 57.136 56.400 -0.032 0.000 0.806 14 E CB -0.105 29.568 29.700 -0.044 0.000 0.750 14 E HN 0.336 nan 8.360 nan 0.000 0.458 15 D N 0.540 120.899 120.400 -0.070 0.000 2.104 15 D HA -0.179 4.462 4.640 0.001 0.000 0.194 15 D C 2.101 178.365 176.300 -0.060 0.000 0.994 15 D CA 0.609 54.543 54.000 -0.109 0.000 0.830 15 D CB -0.396 40.406 40.800 0.002 0.000 0.959 15 D HN 0.131 nan 8.370 nan 0.000 0.452 16 L N 1.195 122.392 121.223 -0.043 0.000 2.012 16 L HA -0.105 4.236 4.340 0.001 0.000 0.210 16 L C 2.214 178.993 176.870 -0.151 0.000 1.073 16 L CA 1.880 56.637 54.840 -0.138 0.000 0.748 16 L CB -0.941 41.056 42.059 -0.103 0.000 0.891 16 L HN -0.010 nan 8.230 nan 0.000 0.431 17 A N -0.610 122.209 122.820 -0.002 0.000 1.908 17 A HA -0.140 4.181 4.320 0.001 0.000 0.218 17 A C 2.340 179.954 177.584 0.049 0.000 1.181 17 A CA 1.754 53.843 52.037 0.086 0.000 0.627 17 A CB -1.599 17.437 19.000 0.059 0.000 0.818 17 A HN 0.551 nan 8.150 nan 0.000 0.445 18 G N -0.779 108.012 108.800 -0.015 0.000 2.408 18 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 18 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 18 G C 1.410 176.309 174.900 -0.001 0.000 1.150 18 G CA 0.900 45.985 45.100 -0.025 0.000 0.776 18 G HN 0.491 nan 8.290 nan 0.000 0.542 19 E N 0.294 120.477 120.200 -0.028 0.000 2.072 19 E HA -0.104 4.247 4.350 0.001 0.000 0.191 19 E C 2.226 178.841 176.600 0.025 0.000 0.985 19 E CA 0.776 57.174 56.400 -0.002 0.000 0.801 19 E CB -0.369 29.307 29.700 -0.039 0.000 0.750 19 E HN 0.529 nan 8.360 nan 0.000 0.452 20 Y N 1.139 121.477 120.300 0.063 0.000 2.224 20 Y HA -0.147 4.403 4.550 0.001 0.000 0.289 20 Y C 2.822 178.737 175.900 0.026 0.000 1.146 20 Y CA 0.997 59.123 58.100 0.044 0.000 1.182 20 Y CB -0.911 37.567 38.460 0.029 0.000 0.983 20 Y HN -0.017 nan 8.280 nan 0.000 0.524 21 S N -0.246 115.553 115.700 0.165 0.000 2.368 21 S HA -0.218 4.253 4.470 0.001 0.000 0.225 21 S C 2.347 176.964 174.600 0.029 0.000 1.030 21 S CA 1.213 59.453 58.200 0.067 0.000 0.999 21 S CB -0.534 62.681 63.200 0.025 0.000 0.844 21 S HN 0.447 nan 8.310 nan 0.000 0.459 22 A N 1.222 124.070 122.820 0.047 0.000 1.898 22 A HA 0.035 4.356 4.320 0.001 0.000 0.216 22 A C 2.104 179.752 177.584 0.107 0.000 1.181 22 A CA 1.424 53.475 52.037 0.024 0.000 0.620 22 A CB -0.760 18.325 19.000 0.142 0.000 0.819 22 A HN 0.622 nan 8.150 nan 0.000 0.442 23 I N 0.036 120.705 120.570 0.166 0.000 2.163 23 I HA -0.205 3.966 4.170 0.001 0.000 0.243 23 I C 1.232 177.427 176.117 0.129 0.000 1.085 23 I CA 0.672 62.080 61.300 0.180 0.000 1.347 23 I CB -0.427 37.684 38.000 0.185 0.000 1.044 23 I HN 0.280 nan 8.210 nan 0.000 0.408 27 N N 0.902 119.682 118.700 0.132 0.000 2.058 27 N HA -0.250 4.491 4.740 0.001 0.000 0.191 27 N C 1.741 177.275 175.510 0.039 0.000 1.037 27 N CA 2.197 55.297 53.050 0.083 0.000 0.848 27 N CB -0.233 38.299 38.487 0.076 0.000 1.021 27 N HN 0.594 nan 8.380 nan 0.000 0.422 28 H N 0.775 119.816 119.070 -0.049 0.000 2.319 28 H HA -0.041 4.516 4.556 0.002 0.000 0.297 28 H C 1.715 176.969 175.328 -0.125 0.000 1.097 28 H CA 2.366 58.369 56.048 -0.075 0.000 1.285 28 H CB -0.146 29.564 29.762 -0.087 0.000 1.368 28 H HN 0.287 nan 8.280 nan 0.000 0.495 29 N N 0.167 118.733 118.700 -0.223 0.000 2.188 29 N HA -0.074 4.667 4.740 0.001 0.000 0.184 29 N C 1.983 177.329 175.510 -0.274 0.000 1.018 29 N CA 1.171 53.928 53.050 -0.488 0.000 0.858 29 N CB -0.648 37.118 38.487 -1.202 0.000 0.989 29 N HN 0.544 nan 8.380 nan 0.000 0.426 30 A N 0.934 123.718 122.820 -0.060 0.000 1.902 30 A HA -0.004 4.317 4.320 0.001 0.000 0.217 30 A C 2.336 179.954 177.584 0.056 0.000 1.181 30 A CA 1.958 54.091 52.037 0.160 0.000 0.623 30 A CB -0.848 18.250 19.000 0.163 0.000 0.818 30 A HN 0.308 nan 8.150 nan 0.000 0.443 31 A N -0.651 122.144 122.820 -0.042 0.000 1.898 31 A HA -0.062 4.259 4.320 0.001 0.000 0.216 31 A C 2.330 179.860 177.584 -0.089 0.000 1.181 31 A CA 2.463 54.460 52.037 -0.066 0.000 0.620 31 A CB -0.956 17.983 19.000 -0.103 0.000 0.819 31 A HN 0.801 nan 8.150 nan 0.000 0.442 32 T N -3.965 110.484 114.554 -0.175 0.000 3.022 32 T HA 0.290 4.641 4.350 0.001 0.000 0.250 32 T C 0.595 175.266 174.700 -0.048 0.000 1.060 32 T CA 0.383 62.384 62.100 -0.166 0.000 1.013 32 T CB -0.624 68.033 68.868 -0.352 0.000 0.982 32 T HN 0.240 nan 8.240 nan 0.000 0.508 33 V N 3.750 123.674 119.914 0.016 0.000 2.673 33 V HA 0.501 4.622 4.120 0.001 0.000 0.303 33 V C 0.201 176.382 176.094 0.144 0.000 1.046 33 V CA 0.253 62.627 62.300 0.123 0.000 1.126 33 V CB 0.749 32.739 31.823 0.277 0.000 0.934 33 V HN 0.849 nan 8.190 nan 0.000 0.487 34 S N 4.691 120.506 115.700 0.192 0.000 2.740 34 S HA 0.976 5.447 4.470 0.001 0.000 0.300 34 S C 0.075 174.825 174.600 0.250 0.000 1.147 34 S CA -0.087 58.214 58.200 0.168 0.000 0.871 34 S CB 1.337 64.600 63.200 0.104 0.000 1.173 34 S HN 2.539 nan 8.310 nan 0.000 0.510 35 G N 0.140 108.981 108.800 0.068 0.000 2.829 35 G HA2 -0.163 3.798 3.960 0.001 0.000 0.628 35 G HA3 -0.163 3.798 3.960 0.001 0.000 0.628 35 G C 0.325 175.113 174.900 -0.187 0.000 1.412 35 G CA -0.177 44.837 45.100 -0.143 0.000 0.864 35 G HN 1.059 nan 8.290 nan 0.000 0.544 36 I N 0.383 120.752 120.570 -0.334 0.000 2.264 36 I HA -0.212 3.958 4.170 0.001 0.000 0.248 36 I C 2.562 178.640 176.117 -0.066 0.000 1.111 36 I CA 2.386 63.575 61.300 -0.184 0.000 1.382 36 I CB -0.372 37.526 38.000 -0.170 0.000 1.060 36 I HN 0.664 nan 8.210 nan 0.000 0.418 37 Y N 0.581 120.881 120.300 -0.000 0.000 2.571 37 Y HA -0.029 4.522 4.550 0.001 0.000 0.294 37 Y C 2.264 178.166 175.900 0.003 0.000 1.141 37 Y CA -0.032 58.063 58.100 -0.009 0.000 1.308 37 Y CB -1.713 36.736 38.460 -0.018 0.000 1.002 37 Y HN 0.110 nan 8.280 nan 0.000 0.551 38 R N 0.733 121.487 120.500 0.422 0.000 2.119 38 R HA -0.240 4.101 4.340 0.001 0.000 0.246 38 R C 1.900 178.285 176.300 0.140 0.000 1.146 38 R CA 2.063 58.308 56.100 0.242 0.000 0.962 38 R CB -0.195 30.215 30.300 0.183 0.000 0.863 38 R HN 0.342 nan 8.270 nan 0.000 0.442 39 Q N 0.007 119.871 119.800 0.106 0.000 2.181 39 Q HA -0.117 4.224 4.340 0.001 0.000 0.205 39 Q C 2.155 178.185 176.000 0.050 0.000 0.980 39 Q CA 1.377 57.218 55.803 0.063 0.000 0.862 39 Q CB -0.136 28.626 28.738 0.040 0.000 0.905 39 Q HN 0.305 nan 8.270 nan 0.000 0.429 40 V N 0.366 120.315 119.914 0.058 0.000 2.346 40 V HA -0.151 3.969 4.120 0.001 0.000 0.244 40 V C 2.211 178.284 176.094 -0.035 0.000 1.037 40 V CA 1.057 63.362 62.300 0.009 0.000 1.029 40 V CB -0.171 31.654 31.823 0.003 0.000 0.663 40 V HN 0.233 nan 8.190 nan 0.000 0.454 41 L N -0.387 120.809 121.223 -0.045 0.000 2.162 41 L HA -0.062 4.279 4.340 0.001 0.000 0.205 41 L C 2.456 179.235 176.870 -0.152 0.000 1.086 41 L CA 1.275 55.987 54.840 -0.212 0.000 0.778 41 L CB -0.551 41.358 42.059 -0.252 0.000 0.928 41 L HN 0.287 nan 8.230 nan 0.000 0.446 42 K N 0.898 121.349 120.400 0.086 0.000 2.034 42 K HA -0.204 4.116 4.320 0.001 0.000 0.214 42 K C -0.574 176.087 176.600 0.101 0.000 1.051 42 K CA 1.974 58.367 56.287 0.178 0.000 0.931 42 K CB -0.885 31.702 32.500 0.145 0.000 0.715 42 K HN 0.132 nan 8.250 nan 0.000 0.446 43 P HA -0.145 nan 4.420 nan 0.000 0.218 43 P C 1.093 178.393 177.300 0.001 0.000 1.148 43 P CA 0.965 64.081 63.100 0.026 0.000 0.822 43 P CB -0.130 31.584 31.700 0.023 0.000 0.784 44 F N -0.010 119.824 119.950 -0.193 0.000 2.051 44 F HA -0.209 4.318 4.527 0.000 0.000 0.296 44 F C 1.955 177.602 175.800 -0.255 0.000 1.122 44 F CA 1.522 59.351 58.000 -0.285 0.000 1.201 44 F CB -1.130 37.616 39.000 -0.423 0.000 0.978 44 F HN -0.247 nan 8.300 nan 0.000 0.472 45 F N 1.413 121.213 119.950 -0.249 0.000 2.065 45 F HA -0.217 4.311 4.527 0.001 0.000 0.298 45 F C 2.607 178.215 175.800 -0.321 0.000 1.112 45 F CA 1.762 59.584 58.000 -0.296 0.000 1.212 45 F CB -1.464 37.571 39.000 0.059 0.000 0.975 45 F HN 0.070 nan 8.300 nan 0.000 0.476 46 E N 0.295 120.512 120.200 0.027 0.000 2.097 46 E HA -0.225 4.126 4.350 0.001 0.000 0.196 46 E C 2.353 178.874 176.600 -0.132 0.000 1.000 46 E CA 1.943 58.325 56.400 -0.029 0.000 0.804 46 E CB -0.608 29.097 29.700 0.008 0.000 0.740 46 E HN 0.503 nan 8.360 nan 0.000 0.454 47 S N 1.188 116.765 115.700 -0.206 0.000 2.382 47 S HA -0.141 4.330 4.470 0.001 0.000 0.228 47 S C 1.709 176.105 174.600 -0.341 0.000 1.027 47 S CA 0.827 58.891 58.200 -0.227 0.000 0.991 47 S CB -0.208 62.874 63.200 -0.196 0.000 0.823 47 S HN 0.199 nan 8.310 nan 0.000 0.469 48 E N 1.653 121.488 120.200 -0.608 0.000 2.153 48 E HA -0.029 4.322 4.350 0.001 0.000 0.194 48 E C 2.108 178.468 176.600 -0.400 0.000 0.988 48 E CA 0.882 56.830 56.400 -0.754 0.000 0.811 48 E CB -0.563 28.165 29.700 -1.619 0.000 0.746 48 E HN 0.598 nan 8.360 nan 0.000 0.466 49 I N 1.337 121.758 120.570 -0.249 0.000 2.087 49 I HA -0.330 3.841 4.170 0.001 0.000 0.240 49 I C 2.770 178.858 176.117 -0.049 0.000 1.054 49 I CA 1.576 62.846 61.300 -0.049 0.000 1.311 49 I CB -0.446 37.556 38.000 0.003 0.000 1.024 49 I HN 0.078 nan 8.210 nan 0.000 0.402 50 S N 0.121 115.776 115.700 -0.076 0.000 2.382 50 S HA -0.252 4.219 4.470 0.001 0.000 0.228 50 S C 1.790 176.332 174.600 -0.097 0.000 1.027 50 S CA 1.961 60.124 58.200 -0.061 0.000 0.991 50 S CB -0.332 62.834 63.200 -0.056 0.000 0.823 50 S HN 0.435 nan 8.310 nan 0.000 0.469 51 D N 0.857 121.175 120.400 -0.137 0.000 2.084 51 D HA -0.096 4.545 4.640 0.001 0.000 0.194 51 D C 2.048 178.129 176.300 -0.365 0.000 0.990 51 D CA 1.311 55.183 54.000 -0.213 0.000 0.826 51 D CB -0.250 40.491 40.800 -0.098 0.000 0.971 51 D HN 0.318 nan 8.370 nan 0.000 0.453 52 E N 0.353 120.448 120.200 -0.176 0.000 2.150 52 E HA -0.168 4.183 4.350 0.001 0.000 0.193 52 E C 1.946 178.534 176.600 -0.020 0.000 0.985 52 E CA 0.416 56.780 56.400 -0.060 0.000 0.814 52 E CB -0.464 29.307 29.700 0.119 0.000 0.752 52 E HN 0.562 nan 8.360 nan 0.000 0.466 53 Q N 0.246 120.038 119.800 -0.014 0.000 2.124 53 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 53 Q C 2.033 178.047 176.000 0.022 0.000 0.977 53 Q CA 1.705 57.527 55.803 0.032 0.000 0.850 53 Q CB -0.300 28.459 28.738 0.036 0.000 0.901 53 Q HN 0.309 nan 8.270 nan 0.000 0.429 54 G N -0.753 108.024 108.800 -0.039 0.000 2.408 54 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 54 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 54 G C 0.872 175.842 174.900 0.115 0.000 1.150 54 G CA 0.962 46.062 45.100 0.002 0.000 0.776 54 G HN 0.524 nan 8.290 nan 0.000 0.542 55 H N 0.335 119.440 119.070 0.058 0.000 2.357 55 H HA 0.117 4.675 4.556 0.003 0.000 0.301 55 H C 2.993 178.371 175.328 0.084 0.000 1.082 55 H CA 0.476 56.569 56.048 0.075 0.000 1.342 55 H CB 0.148 29.959 29.762 0.082 0.000 1.389 55 H HN 0.422 nan 8.280 nan 0.000 0.511 56 A N 1.256 124.153 122.820 0.128 0.000 1.883 56 A HA -0.181 4.140 4.320 0.001 0.000 0.217 56 A C 2.299 179.890 177.584 0.012 0.000 1.186 56 A CA 1.472 53.474 52.037 -0.057 0.000 0.624 56 A CB -0.721 18.165 19.000 -0.190 0.000 0.822 56 A HN 0.320 nan 8.150 nan 0.000 0.444 57 L N -1.654 119.616 121.223 0.079 0.000 2.017 57 L HA -0.170 4.170 4.340 0.001 0.000 0.208 57 L C 2.360 179.276 176.870 0.077 0.000 1.073 57 L CA 2.533 57.422 54.840 0.083 0.000 0.745 57 L CB -0.848 41.264 42.059 0.087 0.000 0.894 57 L HN 0.537 nan 8.230 nan 0.000 0.432 58 Y N -0.467 119.851 120.300 0.031 0.000 2.128 58 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 58 Y C 2.169 178.072 175.900 0.006 0.000 1.154 58 Y CA 2.150 60.261 58.100 0.018 0.000 1.149 58 Y CB -0.294 38.176 38.460 0.018 0.000 0.976 58 Y HN 0.203 nan 8.280 nan 0.000 0.505 59 L N -0.305 120.947 121.223 0.049 0.000 2.027 59 L HA -0.181 4.160 4.340 0.001 0.000 0.206 59 L C 2.825 179.638 176.870 -0.096 0.000 1.074 59 L CA 1.228 56.057 54.840 -0.019 0.000 0.745 59 L CB -1.013 41.094 42.059 0.081 0.000 0.898 59 L HN 0.314 nan 8.230 nan 0.000 0.433 60 A N -0.213 122.574 122.820 -0.055 0.000 1.933 60 A HA -0.214 4.107 4.320 0.001 0.000 0.218 60 A C 2.171 179.713 177.584 -0.070 0.000 1.175 60 A CA 1.636 53.656 52.037 -0.028 0.000 0.628 60 A CB -0.429 18.594 19.000 0.037 0.000 0.814 60 A HN 0.461 nan 8.150 nan 0.000 0.444 61 E N -0.576 119.552 120.200 -0.120 0.000 2.051 61 E HA -0.229 4.122 4.350 0.001 0.000 0.192 61 E C 2.097 178.576 176.600 -0.201 0.000 0.991 61 E CA 1.483 57.795 56.400 -0.148 0.000 0.799 61 E CB -0.106 29.498 29.700 -0.160 0.000 0.748 61 E HN 0.503 nan 8.360 nan 0.000 0.449 62 K N 1.384 121.584 120.400 -0.334 0.000 2.057 62 K HA -0.111 4.210 4.320 0.001 0.000 0.206 62 K C 1.799 178.310 176.600 -0.148 0.000 1.050 62 K CA 1.066 57.172 56.287 -0.303 0.000 0.935 62 K CB -0.334 31.895 32.500 -0.453 0.000 0.715 62 K HN 0.067 nan 8.250 nan 0.000 0.439 63 I N 0.643 121.146 120.570 -0.112 0.000 2.127 63 I HA -0.338 3.832 4.170 0.001 0.000 0.241 63 I C 2.386 178.475 176.117 -0.048 0.000 1.075 63 I CA 1.691 62.956 61.300 -0.058 0.000 1.334 63 I CB -0.318 37.661 38.000 -0.034 0.000 1.040 63 I HN 0.202 nan 8.210 nan 0.000 0.405 64 K N 0.576 120.946 120.400 -0.049 0.000 2.032 64 K HA -0.188 4.133 4.320 0.001 0.000 0.209 64 K C 2.024 178.599 176.600 -0.041 0.000 1.048 64 K CA 2.068 58.333 56.287 -0.037 0.000 0.927 64 K CB -0.281 32.200 32.500 -0.031 0.000 0.712 64 K HN 0.178 nan 8.250 nan 0.000 0.441 65 T N 0.942 115.460 114.554 -0.059 0.000 2.803 65 T HA -0.085 4.266 4.350 0.001 0.000 0.269 65 T C 1.351 176.027 174.700 -0.040 0.000 1.052 65 T CA 1.248 63.317 62.100 -0.052 0.000 1.136 65 T CB -0.067 68.757 68.868 -0.073 0.000 0.864 65 T HN 0.173 nan 8.240 nan 0.000 0.467 66 L N 0.086 121.284 121.223 -0.042 0.000 2.599 66 L HA 0.246 4.587 4.340 0.001 0.000 0.230 66 L C 1.842 178.699 176.870 -0.022 0.000 1.141 66 L CA 0.366 55.188 54.840 -0.030 0.000 0.877 66 L CB -0.232 41.808 42.059 -0.031 0.000 1.009 66 L HN 0.487 nan 8.230 nan 0.000 0.447 67 G N -0.325 108.462 108.800 -0.022 0.000 2.141 67 G HA2 -0.202 3.759 3.960 0.001 0.000 0.231 67 G HA3 -0.202 3.759 3.960 0.001 0.000 0.231 67 G C 0.463 175.354 174.900 -0.014 0.000 0.984 67 G CA -0.168 44.922 45.100 -0.016 0.000 0.660 67 G HN 0.500 nan 8.290 nan 0.000 0.525 68 G N -1.182 107.608 108.800 -0.017 0.000 2.537 68 G HA2 0.622 4.583 3.960 0.001 0.000 0.297 68 G HA3 0.622 4.583 3.960 0.001 0.000 0.297 68 G C -0.286 174.609 174.900 -0.008 0.000 1.310 68 G CA 0.347 45.439 45.100 -0.013 0.000 1.027 68 G HN 0.580 nan 8.290 nan 0.000 0.505 69 T N 2.233 116.785 114.554 -0.003 0.000 2.772 69 T HA 0.490 4.841 4.350 0.001 0.000 0.288 69 T C -2.541 172.168 174.700 0.015 0.000 0.994 69 T CA -0.699 61.404 62.100 0.005 0.000 0.951 69 T CB 1.742 70.614 68.868 0.006 0.000 0.933 69 T HN 0.197 nan 8.240 nan 0.000 0.447 70 P HA 0.189 nan 4.420 nan 0.000 0.271 70 P C 0.241 177.586 177.300 0.075 0.000 1.226 70 P CA -0.250 62.878 63.100 0.047 0.000 0.765 70 P CB 0.390 32.124 31.700 0.056 0.000 0.835 71 T N 1.577 116.185 114.554 0.090 0.000 2.900 71 T HA 0.183 4.534 4.350 0.001 0.000 0.307 71 T C 1.028 175.834 174.700 0.175 0.000 1.065 71 T CA 0.412 62.575 62.100 0.105 0.000 1.105 71 T CB -0.018 68.905 68.868 0.092 0.000 0.979 71 T HN 0.539 nan 8.240 nan 0.000 0.544 72 T N 1.574 116.176 114.554 0.080 0.000 3.132 72 T HA 0.384 4.735 4.350 0.001 0.000 0.274 72 T C 0.331 174.994 174.700 -0.062 0.000 1.011 72 T CA -0.336 61.745 62.100 -0.032 0.000 0.899 72 T CB -0.396 68.420 68.868 -0.086 0.000 1.089 72 T HN 0.487 nan 8.240 nan 0.000 0.543 73 I N 4.253 124.846 120.570 0.037 0.000 2.328 73 I HA 0.379 4.549 4.170 0.001 0.000 0.287 73 I C -2.235 173.930 176.117 0.080 0.000 1.012 73 I CA -2.601 58.714 61.300 0.024 0.000 1.195 73 I CB 1.616 39.626 38.000 0.017 0.000 1.350 73 I HN 0.015 nan 8.210 nan 0.000 0.464 74 P HA 0.219 nan 4.420 nan 0.000 0.277 74 P C -0.337 176.994 177.300 0.052 0.000 1.240 74 P CA -0.431 62.736 63.100 0.112 0.000 0.798 74 P CB 1.057 32.811 31.700 0.089 0.000 0.979 75 L N 1.628 122.877 121.223 0.044 0.000 2.482 75 L HA 0.128 4.469 4.340 0.001 0.000 0.273 75 L C 1.465 178.329 176.870 -0.010 0.000 1.228 75 L CA -0.112 54.731 54.840 0.006 0.000 0.827 75 L CB -0.274 41.780 42.059 -0.008 0.000 1.099 75 L HN 0.357 nan 8.230 nan 0.000 0.494 76 R N 0.488 120.972 120.500 -0.027 0.000 2.543 76 R HA 0.274 4.615 4.340 0.001 0.000 0.277 76 R C -0.796 175.469 176.300 -0.059 0.000 1.074 76 R CA -0.489 55.585 56.100 -0.043 0.000 1.076 76 R CB 0.623 30.896 30.300 -0.046 0.000 0.993 76 R HN 0.296 nan 8.270 nan 0.000 0.459 77 V N 3.844 123.712 119.914 -0.077 0.000 2.432 77 V HA 0.121 4.242 4.120 0.001 0.000 0.275 77 V C 0.471 176.506 176.094 -0.098 0.000 1.043 77 V CA -0.575 61.665 62.300 -0.100 0.000 0.925 77 V CB 1.114 32.852 31.823 -0.141 0.000 0.985 77 V HN 0.619 nan 8.190 nan 0.000 0.466 78 K N 3.615 123.966 120.400 -0.082 0.000 2.448 78 K HA 0.105 4.425 4.320 0.001 0.000 0.278 78 K C 0.164 176.776 176.600 0.021 0.000 1.009 78 K CA 0.045 56.292 56.287 -0.068 0.000 0.995 78 K CB 0.644 33.038 32.500 -0.177 0.000 0.917 78 K HN 0.692 nan 8.250 nan 0.000 0.481 79 Q N 1.974 121.791 119.800 0.029 0.000 2.295 79 Q HA 0.263 4.604 4.340 0.001 0.000 0.259 79 Q C -1.237 174.862 176.000 0.165 0.000 0.976 79 Q CA -0.486 55.341 55.803 0.040 0.000 0.923 79 Q CB 1.035 29.778 28.738 0.007 0.000 1.185 79 Q HN 0.632 nan 8.270 nan 0.000 0.410 80 A N 4.418 127.304 122.820 0.110 0.000 2.260 80 A HA 0.258 4.579 4.320 0.001 0.000 0.314 80 A C 0.111 177.702 177.584 0.011 0.000 1.257 80 A CA -0.619 51.427 52.037 0.015 0.000 0.871 80 A CB 0.680 19.621 19.000 -0.098 0.000 1.166 80 A HN 0.907 nan 8.150 nan 0.000 0.522 81 E N 1.282 121.477 120.200 -0.007 0.000 2.478 81 E HA 0.064 4.415 4.350 0.001 0.000 0.194 81 E C -0.435 176.162 176.600 -0.005 0.000 1.045 81 E CA 0.740 57.146 56.400 0.010 0.000 0.868 81 E CB 0.171 29.885 29.700 0.024 0.000 0.885 81 E HN 0.894 nan 8.360 nan 0.000 0.505 82 D N -2.987 117.388 120.400 -0.041 0.000 2.725 82 D HA 0.016 4.657 4.640 0.001 0.000 0.292 82 D C 0.829 177.095 176.300 -0.057 0.000 1.288 82 D CA -0.619 53.368 54.000 -0.022 0.000 0.784 82 D CB 0.635 41.432 40.800 -0.004 0.000 1.308 82 D HN -0.259 nan 8.370 nan 0.000 0.429 83 V N -0.135 119.763 119.914 -0.026 0.000 2.343 83 V HA -0.199 3.922 4.120 0.001 0.000 0.247 83 V C 2.630 178.665 176.094 -0.098 0.000 1.051 83 V CA 2.314 64.572 62.300 -0.070 0.000 1.036 83 V CB -0.963 30.757 31.823 -0.172 0.000 0.654 83 V HN 0.669 nan 8.190 nan 0.000 0.451 84 R N 0.924 121.370 120.500 -0.091 0.000 2.094 84 R HA -0.155 4.186 4.340 0.001 0.000 0.239 84 R C 1.397 177.600 176.300 -0.162 0.000 1.137 84 R CA 1.450 57.495 56.100 -0.093 0.000 0.943 84 R CB -0.438 29.826 30.300 -0.060 0.000 0.850 84 R HN 0.691 nan 8.270 nan 0.000 0.433 88 E N 0.567 120.782 120.200 0.024 0.000 2.072 88 E HA -0.148 4.203 4.350 0.001 0.000 0.191 88 E C 1.732 178.512 176.600 0.301 0.000 0.985 88 E CA 1.674 58.148 56.400 0.123 0.000 0.801 88 E CB 0.037 29.799 29.700 0.104 0.000 0.750 88 E HN 0.413 nan 8.360 nan 0.000 0.452 89 Y N 0.255 120.569 120.300 0.023 0.000 2.293 89 Y HA -0.020 4.531 4.550 0.001 0.000 0.291 89 Y C 2.322 178.220 175.900 -0.003 0.000 1.137 89 Y CA 0.499 58.597 58.100 -0.003 0.000 1.202 89 Y CB -1.145 37.296 38.460 -0.032 0.000 0.990 89 Y HN 0.030 nan 8.280 nan 0.000 0.537 90 A N 0.362 123.282 122.820 0.167 0.000 1.902 90 A HA -0.176 4.145 4.320 0.001 0.000 0.217 90 A C 2.495 180.198 177.584 0.197 0.000 1.181 90 A CA 1.451 53.557 52.037 0.115 0.000 0.623 90 A CB -0.550 18.583 19.000 0.220 0.000 0.818 90 A HN 0.202 nan 8.150 nan 0.000 0.443 91 R N -0.077 120.554 120.500 0.218 0.000 2.073 91 R HA -0.188 4.153 4.340 0.001 0.000 0.234 91 R C 2.381 178.797 176.300 0.195 0.000 1.134 91 R CA 2.118 58.344 56.100 0.210 0.000 0.952 91 R CB -0.579 29.823 30.300 0.170 0.000 0.850 91 R HN 0.804 nan 8.270 nan 0.000 0.433 92 Q N -0.163 119.733 119.800 0.160 0.000 2.079 92 Q HA -0.130 4.211 4.340 0.001 0.000 0.200 92 Q C 1.998 178.090 176.000 0.154 0.000 0.974 92 Q CA 2.118 57.999 55.803 0.131 0.000 0.840 92 Q CB -0.186 28.587 28.738 0.059 0.000 0.898 92 Q HN 0.296 nan 8.270 nan 0.000 0.430 93 S N 0.226 115.992 115.700 0.109 0.000 2.359 93 S HA -0.202 4.269 4.470 0.001 0.000 0.224 93 S C 1.733 176.399 174.600 0.110 0.000 1.035 93 S CA 1.496 59.740 58.200 0.074 0.000 1.018 93 S CB -0.321 62.892 63.200 0.022 0.000 0.876 93 S HN 0.461 nan 8.310 nan 0.000 0.448 94 E N -0.091 120.211 120.200 0.170 0.000 2.077 94 E HA -0.164 4.187 4.350 0.001 0.000 0.193 94 E C 1.815 178.512 176.600 0.161 0.000 0.989 94 E CA 1.386 57.902 56.400 0.192 0.000 0.800 94 E CB -0.651 29.205 29.700 0.260 0.000 0.746 94 E HN 0.843 nan 8.360 nan 0.000 0.452 95 Y N 2.366 122.708 120.300 0.070 0.000 2.128 95 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 95 Y C 2.057 177.964 175.900 0.011 0.000 1.154 95 Y CA 2.250 60.376 58.100 0.044 0.000 1.149 95 Y CB -0.054 38.431 38.460 0.042 0.000 0.976 95 Y HN 0.035 nan 8.280 nan 0.000 0.505 96 E N -0.995 119.257 120.200 0.087 0.000 2.110 96 E HA -0.168 4.183 4.350 0.001 0.000 0.193 96 E C 2.090 178.603 176.600 -0.146 0.000 0.988 96 E CA 1.661 58.036 56.400 -0.040 0.000 0.804 96 E CB -0.283 29.436 29.700 0.031 0.000 0.745 96 E HN 0.428 nan 8.360 nan 0.000 0.458 97 T N 1.289 115.771 114.554 -0.119 0.000 2.746 97 T HA -0.122 4.229 4.350 0.001 0.000 0.267 97 T C 1.959 176.485 174.700 -0.291 0.000 1.039 97 T CA 0.971 62.925 62.100 -0.244 0.000 1.142 97 T CB -0.178 68.628 68.868 -0.104 0.000 0.866 97 T HN 0.096 nan 8.240 nan 0.000 0.444 98 I N 0.751 121.246 120.570 -0.126 0.000 2.252 98 I HA -0.145 4.026 4.170 0.001 0.000 0.245 98 I C 2.539 178.573 176.117 -0.139 0.000 1.102 98 I CA 1.204 62.467 61.300 -0.062 0.000 1.385 98 I CB -0.277 37.687 38.000 -0.062 0.000 1.064 98 I HN 0.168 nan 8.210 nan 0.000 0.414 99 K N 1.155 121.393 120.400 -0.270 0.000 2.032 99 K HA -0.212 4.109 4.320 0.001 0.000 0.209 99 K C 2.352 178.860 176.600 -0.153 0.000 1.048 99 K CA 1.533 57.671 56.287 -0.249 0.000 0.927 99 K CB -0.057 32.247 32.500 -0.326 0.000 0.712 99 K HN 0.154 nan 8.250 nan 0.000 0.441 100 R N -0.719 119.669 120.500 -0.186 0.000 2.080 100 R HA -0.175 4.166 4.340 0.001 0.000 0.236 100 R C 2.416 178.658 176.300 -0.096 0.000 1.137 100 R CA 1.975 57.969 56.100 -0.176 0.000 0.943 100 R CB -0.572 29.554 30.300 -0.290 0.000 0.846 100 R HN 0.291 nan 8.270 nan 0.000 0.431 101 Y N 1.355 121.609 120.300 -0.076 0.000 2.207 101 Y HA -0.186 4.365 4.550 0.002 0.000 0.287 101 Y C 2.430 178.287 175.900 -0.071 0.000 1.156 101 Y CA 0.898 58.953 58.100 -0.076 0.000 1.182 101 Y CB -0.423 37.978 38.460 -0.098 0.000 0.979 101 Y HN 0.067 nan 8.280 nan 0.000 0.521 102 E N 0.267 120.513 120.200 0.076 0.000 2.077 102 E HA -0.230 4.121 4.350 0.001 0.000 0.193 102 E C 2.190 178.797 176.600 0.011 0.000 0.989 102 E CA 1.247 57.658 56.400 0.019 0.000 0.800 102 E CB -0.240 29.448 29.700 -0.020 0.000 0.746 102 E HN 0.439 nan 8.360 nan 0.000 0.452 103 K N 0.887 121.288 120.400 0.001 0.000 2.026 103 K HA -0.177 4.144 4.320 0.001 0.000 0.208 103 K C 2.260 178.870 176.600 0.018 0.000 1.048 103 K CA 1.318 57.605 56.287 0.000 0.000 0.929 103 K CB -0.022 32.469 32.500 -0.015 0.000 0.713 103 K HN -0.176 nan 8.250 nan 0.000 0.439 104 R N 1.208 121.734 120.500 0.044 0.000 2.105 104 R HA -0.083 4.257 4.340 0.001 0.000 0.239 104 R C 2.104 178.429 176.300 0.042 0.000 1.135 104 R CA 1.622 57.758 56.100 0.060 0.000 0.967 104 R CB -0.211 30.169 30.300 0.134 0.000 0.861 104 R HN 0.166 nan 8.270 nan 0.000 0.442 105 K N 0.167 120.588 120.400 0.035 0.000 2.032 105 K HA -0.240 4.081 4.320 0.001 0.000 0.209 105 K C 1.891 178.493 176.600 0.004 0.000 1.048 105 K CA 1.971 58.262 56.287 0.007 0.000 0.927 105 K CB -0.097 32.399 32.500 -0.006 0.000 0.712 105 K HN 0.249 nan 8.250 nan 0.000 0.441 106 E N 0.717 120.921 120.200 0.007 0.000 2.021 106 E HA -0.269 4.082 4.350 0.001 0.000 0.200 106 E C 2.092 178.697 176.600 0.008 0.000 1.015 106 E CA 1.967 58.370 56.400 0.005 0.000 0.824 106 E CB -0.002 29.701 29.700 0.005 0.000 0.762 106 E HN 0.303 nan 8.360 nan 0.000 0.454 107 Q N -0.220 119.587 119.800 0.011 0.000 2.062 107 Q HA -0.267 4.074 4.340 0.001 0.000 0.209 107 Q C 2.256 178.263 176.000 0.011 0.000 0.996 107 Q CA 1.903 57.713 55.803 0.011 0.000 0.859 107 Q CB -0.345 28.399 28.738 0.010 0.000 0.920 107 Q HN 0.437 nan 8.270 nan 0.000 0.415 108 A N 0.824 123.651 122.820 0.013 0.000 1.877 108 A HA -0.159 4.162 4.320 0.001 0.000 0.216 108 A C 2.293 179.881 177.584 0.007 0.000 1.186 108 A CA 1.721 53.765 52.037 0.012 0.000 0.620 108 A CB -0.957 18.052 19.000 0.014 0.000 0.822 108 A HN 0.437 nan 8.150 nan 0.000 0.443 109 A N 0.272 123.094 122.820 0.004 0.000 1.877 109 A HA -0.220 4.101 4.320 0.001 0.000 0.216 109 A C 1.899 179.486 177.584 0.004 0.000 1.186 109 A CA 1.849 53.886 52.037 0.001 0.000 0.620 109 A CB -0.719 18.279 19.000 -0.002 0.000 0.822 109 A HN 0.529 nan 8.150 nan 0.000 0.443 110 N N -0.125 118.579 118.700 0.007 0.000 2.272 110 N HA -0.093 4.648 4.740 0.001 0.000 0.185 110 N C 1.138 176.654 175.510 0.011 0.000 1.014 110 N CA 1.070 54.126 53.050 0.009 0.000 0.870 110 N CB -0.385 38.110 38.487 0.013 0.000 0.975 110 N HN 0.512 nan 8.380 nan 0.000 0.433 111 L N 0.349 121.578 121.223 0.010 0.000 2.653 111 L HA 0.119 4.460 4.340 0.001 0.000 0.231 111 L C -0.026 176.849 176.870 0.008 0.000 1.153 111 L CA -0.156 54.690 54.840 0.010 0.000 0.933 111 L CB -0.384 41.680 42.059 0.010 0.000 1.175 111 L HN 0.080 nan 8.230 nan 0.000 0.473 115 E N 1.352 121.559 120.200 0.012 0.000 2.097 115 E HA -0.155 4.195 4.350 0.001 0.000 0.196 115 E C 2.053 178.671 176.600 0.029 0.000 1.000 115 E CA 1.404 57.817 56.400 0.021 0.000 0.804 115 E CB -0.163 29.564 29.700 0.045 0.000 0.740 115 E HN 0.328 nan 8.360 nan 0.000 0.454 116 L N 0.560 121.813 121.223 0.049 0.000 2.072 116 L HA -0.104 4.237 4.340 0.001 0.000 0.205 116 L C 2.483 179.346 176.870 -0.011 0.000 1.079 116 L CA 1.168 56.049 54.840 0.067 0.000 0.752 116 L CB -0.696 41.410 42.059 0.078 0.000 0.906 116 L HN -0.044 nan 8.230 nan 0.000 0.436 117 V N -1.047 118.856 119.914 -0.018 0.000 2.287 117 V HA -0.306 3.815 4.120 0.001 0.000 0.248 117 V C 2.564 178.614 176.094 -0.073 0.000 1.053 117 V CA 1.774 64.049 62.300 -0.040 0.000 1.027 117 V CB -0.567 31.241 31.823 -0.025 0.000 0.646 117 V HN 0.333 nan 8.190 nan 0.000 0.447 118 V N -0.030 119.844 119.914 -0.067 0.000 2.332 118 V HA -0.289 3.832 4.120 0.001 0.000 0.248 118 V C 2.489 178.495 176.094 -0.147 0.000 1.055 118 V CA 2.420 64.668 62.300 -0.088 0.000 1.038 118 V CB -0.643 31.141 31.823 -0.065 0.000 0.651 118 V HN 0.539 nan 8.190 nan 0.000 0.450 119 K N 0.208 120.495 120.400 -0.189 0.000 2.103 119 K HA -0.052 4.269 4.320 0.001 0.000 0.204 119 K C 1.860 178.219 176.600 -0.401 0.000 1.052 119 K CA 1.476 57.552 56.287 -0.351 0.000 0.945 119 K CB -0.474 31.685 32.500 -0.568 0.000 0.722 119 K HN 0.412 nan 8.250 nan 0.000 0.443 120 L N 0.467 121.505 121.223 -0.309 0.000 2.093 120 L HA -0.122 4.219 4.340 0.001 0.000 0.208 120 L C 2.247 178.947 176.870 -0.283 0.000 1.085 120 L CA 1.422 56.051 54.840 -0.351 0.000 0.755 120 L CB -0.379 41.561 42.059 -0.198 0.000 0.904 120 L HN 0.269 nan 8.230 nan 0.000 0.435 121 E N -0.110 119.978 120.200 -0.186 0.000 2.058 121 E HA -0.157 4.194 4.350 0.001 0.000 0.194 121 E C 0.471 176.976 176.600 -0.157 0.000 0.997 121 E CA 0.785 57.102 56.400 -0.138 0.000 0.801 121 E CB -0.023 29.619 29.700 -0.097 0.000 0.746 121 E HN 0.449 nan 8.360 nan 0.000 0.450 125 A N 0.870 123.636 122.820 -0.091 0.000 1.858 125 A HA -0.272 4.049 4.320 0.001 0.000 0.216 125 A C 1.748 179.279 177.584 -0.088 0.000 1.190 125 A CA 2.699 54.693 52.037 -0.071 0.000 0.617 125 A CB -0.726 18.233 19.000 -0.070 0.000 0.827 125 A HN 0.551 nan 8.150 nan 0.000 0.443 126 D N -0.710 119.620 120.400 -0.117 0.000 2.104 126 D HA -0.169 4.472 4.640 0.001 0.000 0.194 126 D C 1.824 177.939 176.300 -0.309 0.000 0.994 126 D CA 1.628 55.517 54.000 -0.185 0.000 0.830 126 D CB -0.046 40.697 40.800 -0.094 0.000 0.959 126 D HN 0.374 nan 8.370 nan 0.000 0.452 127 E N -0.533 119.593 120.200 -0.124 0.000 2.152 127 E HA -0.071 4.280 4.350 0.001 0.000 0.192 127 E C 2.241 178.857 176.600 0.026 0.000 0.983 127 E CA 0.870 57.260 56.400 -0.017 0.000 0.818 127 E CB -0.513 29.267 29.700 0.133 0.000 0.758 127 E HN 0.362 nan 8.360 nan 0.000 0.467 128 T N 1.932 116.489 114.554 0.005 0.000 2.777 128 T HA -0.088 4.263 4.350 0.001 0.000 0.266 128 T C 1.580 176.309 174.700 0.049 0.000 1.040 128 T CA 1.034 63.158 62.100 0.041 0.000 1.141 128 T CB -0.148 68.732 68.868 0.021 0.000 0.868 128 T HN 0.075 nan 8.240 nan 0.000 0.444 129 N N 0.813 119.508 118.700 -0.007 0.000 2.036 129 N HA -0.073 4.668 4.740 0.001 0.000 0.195 129 N C 0.904 176.511 175.510 0.162 0.000 1.037 129 N CA 1.042 54.110 53.050 0.030 0.000 0.855 129 N CB -0.623 37.844 38.487 -0.034 0.000 1.033 129 N HN 0.639 nan 8.380 nan 0.000 0.423 133 E N 1.853 122.124 120.200 0.117 0.000 2.072 133 E HA -0.032 4.319 4.350 0.001 0.000 0.191 133 E C 1.878 178.485 176.600 0.013 0.000 0.985 133 E CA 1.214 57.652 56.400 0.062 0.000 0.801 133 E CB -0.057 29.711 29.700 0.113 0.000 0.750 133 E HN 0.226 nan 8.360 nan 0.000 0.452 134 L N 0.712 122.002 121.223 0.112 0.000 2.042 134 L HA -0.213 4.128 4.340 0.001 0.000 0.210 134 L C 1.947 178.847 176.870 0.050 0.000 1.076 134 L CA 1.512 56.412 54.840 0.100 0.000 0.749 134 L CB -0.446 41.745 42.059 0.220 0.000 0.893 134 L HN 0.177 nan 8.230 nan 0.000 0.432 135 D N -0.216 120.222 120.400 0.064 0.000 2.144 135 D HA -0.158 4.482 4.640 0.001 0.000 0.199 135 D C 2.348 178.653 176.300 0.009 0.000 0.984 135 D CA 1.099 55.123 54.000 0.040 0.000 0.834 135 D CB -0.081 40.749 40.800 0.050 0.000 0.955 135 D HN 0.265 nan 8.370 nan 0.000 0.465 136 R N 0.041 120.538 120.500 -0.006 0.000 2.066 136 R HA 0.020 4.361 4.340 0.001 0.000 0.232 136 R C 2.564 178.831 176.300 -0.055 0.000 1.131 136 R CA 0.586 56.669 56.100 -0.028 0.000 0.955 136 R CB -0.325 29.953 30.300 -0.037 0.000 0.851 136 R HN 0.199 nan 8.270 nan 0.000 0.432 137 L N 0.523 121.691 121.223 -0.091 0.000 2.042 137 L HA -0.206 4.135 4.340 0.001 0.000 0.210 137 L C 2.257 179.084 176.870 -0.072 0.000 1.076 137 L CA 1.281 56.048 54.840 -0.122 0.000 0.749 137 L CB -0.433 41.501 42.059 -0.209 0.000 0.893 137 L HN 0.216 nan 8.230 nan 0.000 0.432 138 L N -1.249 119.950 121.223 -0.039 0.000 2.240 138 L HA -0.006 4.335 4.340 0.001 0.000 0.211 138 L C 1.073 177.936 176.870 -0.012 0.000 1.106 138 L CA 0.475 55.304 54.840 -0.019 0.000 0.793 138 L CB -0.215 41.846 42.059 0.003 0.000 0.927 138 L HN 0.345 nan 8.230 nan 0.000 0.446 139 N N 0.000 118.693 118.700 -0.012 0.000 1.763 139 N HA 0.000 4.741 4.740 0.001 0.000 0.220 139 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 139 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667