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 2pdo_1_F DATA FIRST_RESID 0 DATA SEQUENCE AXEIRVFRQE DFEEVITLWE RCDLLRPWND PEXDIERKXN HDVSLFLVAE DATA SEQUENCE VNGEVVGTVX GGYDGHRGSA YYLGVHPEFR GRGIANALLN RLEKKLIARG DATA SEQUENCE CPKIQINVPE DNDXVLGXYE RLGYEHADVL SLGKRLIEDE E 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.580 177.584 -0.007 0.000 1.274 0 A CA 0.000 52.039 52.037 0.004 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 3 I N 4.699 125.260 120.570 -0.014 0.000 2.336 3 I HA 0.566 4.737 4.170 0.001 0.000 0.292 3 I C 0.215 176.330 176.117 -0.003 0.000 0.991 3 I CA -0.392 60.906 61.300 -0.003 0.000 1.227 3 I CB 0.945 38.955 38.000 0.016 0.000 1.366 3 I HN 0.613 nan 8.210 nan 0.000 0.466 4 R N 3.945 124.441 120.500 -0.007 0.000 2.766 4 R HA 0.670 5.011 4.340 0.001 0.000 0.270 4 R C -1.717 174.582 176.300 -0.002 0.000 1.035 4 R CA -0.854 55.240 56.100 -0.010 0.000 0.911 4 R CB 1.191 31.469 30.300 -0.037 0.000 1.243 4 R HN 0.141 nan 8.270 nan 0.000 0.460 5 V N 1.908 121.825 119.914 0.006 0.000 2.637 5 V HA 0.107 4.227 4.120 0.001 0.000 0.296 5 V C 0.256 176.329 176.094 -0.035 0.000 1.046 5 V CA -0.134 62.182 62.300 0.027 0.000 1.066 5 V CB 0.315 32.174 31.823 0.061 0.000 0.968 5 V HN 0.614 nan 8.190 nan 0.000 0.483 6 F N 6.209 125.985 119.950 -0.289 0.000 2.623 6 F HA 0.094 4.622 4.527 0.001 0.000 0.386 6 F C 0.813 176.471 175.800 -0.236 0.000 1.068 6 F CA 0.552 58.278 58.000 -0.457 0.000 1.265 6 F CB 0.150 38.482 39.000 -1.113 0.000 1.026 6 F HN 0.468 nan 8.300 nan 0.000 0.568 7 R N 4.579 124.563 120.500 -0.859 0.000 2.787 7 R HA 0.138 4.479 4.340 0.001 0.000 0.271 7 R C 0.972 176.764 176.300 -0.847 0.000 0.993 7 R CA -0.825 54.919 56.100 -0.593 0.000 0.993 7 R CB 1.576 31.665 30.300 -0.353 0.000 1.155 7 R HN 0.811 nan 8.270 nan 0.000 0.486 8 Q N 1.560 121.162 119.800 -0.329 0.000 2.077 8 Q HA -0.269 4.071 4.340 0.001 0.000 0.206 8 Q C 1.465 177.346 176.000 -0.199 0.000 0.989 8 Q CA 2.466 58.175 55.803 -0.157 0.000 0.853 8 Q CB 0.092 28.788 28.738 -0.070 0.000 0.907 8 Q HN 0.685 nan 8.270 nan 0.000 0.418 9 E N -0.364 119.701 120.200 -0.224 0.000 2.333 9 E HA -0.217 4.133 4.350 0.001 0.000 0.200 9 E C 0.649 177.125 176.600 -0.206 0.000 1.010 9 E CA 1.443 57.738 56.400 -0.175 0.000 0.841 9 E CB -0.084 29.520 29.700 -0.159 0.000 0.757 9 E HN 0.389 nan 8.360 nan 0.000 0.508 10 D N -0.177 119.986 120.400 -0.395 0.000 2.340 10 D HA -0.009 4.632 4.640 0.001 0.000 0.220 10 D C 1.119 177.302 176.300 -0.195 0.000 1.039 10 D CA 0.041 53.808 54.000 -0.387 0.000 0.866 10 D CB -0.189 40.233 40.800 -0.630 0.000 0.913 10 D HN 0.185 nan 8.370 nan 0.000 0.523 11 F N 2.327 122.155 119.950 -0.202 0.000 2.015 11 F HA -0.261 4.266 4.527 0.001 0.000 0.297 11 F C 2.393 178.156 175.800 -0.063 0.000 1.141 11 F CA 1.891 59.894 58.000 0.005 0.000 1.192 11 F CB 0.072 39.100 39.000 0.048 0.000 0.957 11 F HN -0.122 nan 8.300 nan 0.000 0.491 12 E N -0.160 120.117 120.200 0.129 0.000 2.058 12 E HA -0.312 4.039 4.350 0.001 0.000 0.194 12 E C 2.244 178.785 176.600 -0.098 0.000 0.997 12 E CA 1.586 57.996 56.400 0.016 0.000 0.801 12 E CB -0.287 29.450 29.700 0.061 0.000 0.746 12 E HN 0.605 nan 8.360 nan 0.000 0.450 13 E N -0.262 119.877 120.200 -0.103 0.000 2.038 13 E HA -0.194 4.156 4.350 0.001 0.000 0.195 13 E C 2.113 178.592 176.600 -0.202 0.000 1.000 13 E CA 1.595 57.920 56.400 -0.126 0.000 0.803 13 E CB 0.068 29.690 29.700 -0.130 0.000 0.750 13 E HN 0.106 nan 8.360 nan 0.000 0.448 14 V N 0.948 120.682 119.914 -0.301 0.000 2.332 14 V HA -0.279 3.842 4.120 0.001 0.000 0.248 14 V C 2.310 177.938 176.094 -0.778 0.000 1.055 14 V CA 1.828 63.805 62.300 -0.538 0.000 1.038 14 V CB -0.395 31.108 31.823 -0.533 0.000 0.651 14 V HN 0.351 nan 8.190 nan 0.000 0.450 15 I N -0.280 119.923 120.570 -0.611 0.000 2.226 15 I HA -0.238 3.932 4.170 0.001 0.000 0.245 15 I C 2.521 178.582 176.117 -0.093 0.000 1.100 15 I CA 1.799 62.891 61.300 -0.347 0.000 1.374 15 I CB -0.642 37.190 38.000 -0.280 0.000 1.057 15 I HN 0.312 nan 8.210 nan 0.000 0.413 16 T N 1.215 115.711 114.554 -0.096 0.000 2.684 16 T HA -0.213 4.138 4.350 0.001 0.000 0.267 16 T C 1.884 176.611 174.700 0.046 0.000 1.036 16 T CA 1.520 63.615 62.100 -0.008 0.000 1.148 16 T CB -0.390 68.471 68.868 -0.011 0.000 0.863 16 T HN 0.201 nan 8.240 nan 0.000 0.436 17 L N -0.074 121.155 121.223 0.010 0.000 2.042 17 L HA -0.062 4.278 4.340 0.001 0.000 0.210 17 L C 2.078 179.097 176.870 0.248 0.000 1.076 17 L CA 1.676 56.580 54.840 0.106 0.000 0.749 17 L CB -0.739 41.340 42.059 0.032 0.000 0.893 17 L HN 0.321 nan 8.230 nan 0.000 0.432 18 W N 0.568 121.890 121.300 0.036 0.000 2.338 18 W HA -0.194 4.466 4.660 0.000 0.000 0.304 18 W C 2.706 179.244 176.519 0.033 0.000 1.212 18 W CA 1.521 58.894 57.345 0.046 0.000 1.264 18 W CB -0.989 28.472 29.460 0.002 0.000 1.142 18 W HN 0.440 nan 8.180 nan 0.000 0.512 19 E N 0.235 120.588 120.200 0.255 0.000 2.023 19 E HA -0.228 4.122 4.350 0.001 0.000 0.196 19 E C 2.356 179.016 176.600 0.101 0.000 1.003 19 E CA 1.523 58.004 56.400 0.135 0.000 0.809 19 E CB -0.310 29.446 29.700 0.093 0.000 0.755 19 E HN -0.053 nan 8.360 nan 0.000 0.449 20 R N -0.163 120.397 120.500 0.100 0.000 2.133 20 R HA -0.166 4.175 4.340 0.001 0.000 0.247 20 R C 2.152 178.475 176.300 0.038 0.000 1.151 20 R CA 1.535 57.668 56.100 0.055 0.000 0.971 20 R CB -0.652 29.683 30.300 0.058 0.000 0.866 20 R HN 0.392 nan 8.270 nan 0.000 0.447 21 C N 0.068 119.424 119.300 0.094 0.000 2.697 21 C HA 0.069 4.530 4.460 0.001 0.000 0.267 21 C C 0.486 175.509 174.990 0.055 0.000 1.278 21 C CA -0.596 58.471 59.018 0.082 0.000 1.708 21 C CB -1.031 26.798 27.740 0.149 0.000 1.860 21 C HN 0.521 nan 8.230 nan 0.000 0.589 22 D N -0.111 120.318 120.400 0.048 0.000 2.772 22 D HA -0.176 4.465 4.640 0.001 0.000 0.233 22 D C 0.601 176.894 176.300 -0.011 0.000 1.143 22 D CA 0.503 54.512 54.000 0.014 0.000 0.700 22 D CB -1.194 39.607 40.800 0.002 0.000 1.076 22 D HN 0.504 nan 8.370 nan 0.000 0.430 23 L N -0.697 120.527 121.223 0.002 0.000 2.529 23 L HA 0.166 4.507 4.340 0.001 0.000 0.223 23 L C 1.092 177.877 176.870 -0.143 0.000 1.113 23 L CA 0.010 54.799 54.840 -0.085 0.000 0.861 23 L CB -0.023 41.969 42.059 -0.112 0.000 1.012 23 L HN 0.152 nan 8.230 nan 0.000 0.461 24 L N 1.385 122.559 121.223 -0.082 0.000 2.331 24 L HA 0.286 4.626 4.340 0.001 0.000 0.278 24 L C -0.030 176.664 176.870 -0.293 0.000 1.106 24 L CA -0.188 54.572 54.840 -0.133 0.000 0.824 24 L CB 0.435 42.470 42.059 -0.040 0.000 1.142 24 L HN 0.091 nan 8.230 nan 0.000 0.443 25 R N 3.586 123.778 120.500 -0.513 0.000 2.740 25 R HA 0.343 4.684 4.340 0.001 0.000 0.282 25 R C -1.773 174.030 176.300 -0.829 0.000 0.969 25 R CA -2.072 53.467 56.100 -0.935 0.000 0.918 25 R CB 1.452 30.642 30.300 -1.851 0.000 1.175 25 R HN 0.278 nan 8.270 nan 0.000 0.464 26 P HA -0.167 nan 4.420 nan 0.000 0.217 26 P C 0.777 177.989 177.300 -0.146 0.000 1.151 26 P CA 1.619 64.570 63.100 -0.247 0.000 0.849 26 P CB -0.021 31.665 31.700 -0.023 0.000 0.787 27 W N -0.175 121.114 121.300 -0.019 0.000 3.256 27 W HA 0.254 4.914 4.660 0.000 0.000 0.269 27 W C -0.439 176.059 176.519 -0.034 0.000 1.310 27 W CA -0.542 56.787 57.345 -0.026 0.000 1.673 27 W CB -1.596 27.841 29.460 -0.037 0.000 1.115 27 W HN -0.131 nan 8.180 nan 0.000 0.686 28 N N 1.887 120.431 118.700 -0.260 0.000 2.573 28 N HA -0.012 4.728 4.740 0.001 0.000 0.262 28 N C -1.403 174.058 175.510 -0.082 0.000 1.029 28 N CA -0.534 52.438 53.050 -0.131 0.000 0.882 28 N CB 0.870 39.223 38.487 -0.223 0.000 1.204 28 N HN -0.065 nan 8.380 nan 0.000 0.519 29 D N 3.368 123.763 120.400 -0.008 0.000 2.358 29 D HA 0.053 4.693 4.640 0.001 0.000 0.258 29 D C -1.350 174.985 176.300 0.058 0.000 1.223 29 D CA -1.759 52.255 54.000 0.023 0.000 0.886 29 D CB 1.367 42.193 40.800 0.044 0.000 1.120 29 D HN 0.330 nan 8.370 nan 0.000 0.482 30 P HA -0.086 nan 4.420 nan 0.000 0.219 30 P C 0.315 177.673 177.300 0.095 0.000 1.150 30 P CA 0.680 63.863 63.100 0.138 0.000 0.814 30 P CB 0.591 32.421 31.700 0.216 0.000 0.787 34 I N 1.970 122.580 120.570 0.066 0.000 2.252 34 I HA -0.163 4.008 4.170 0.001 0.000 0.245 34 I C 2.201 178.438 176.117 0.199 0.000 1.102 34 I CA 1.104 62.451 61.300 0.079 0.000 1.385 34 I CB 0.064 38.099 38.000 0.058 0.000 1.064 34 I HN -0.023 nan 8.210 nan 0.000 0.414 35 E N 0.887 121.246 120.200 0.266 0.000 2.049 35 E HA -0.265 4.086 4.350 0.001 0.000 0.198 35 E C 2.253 178.931 176.600 0.130 0.000 1.007 35 E CA 1.388 57.905 56.400 0.196 0.000 0.809 35 E CB -0.410 29.385 29.700 0.158 0.000 0.749 35 E HN 0.416 nan 8.360 nan 0.000 0.450 36 R N 0.815 121.371 120.500 0.093 0.000 2.103 36 R HA -0.130 4.210 4.340 0.001 0.000 0.242 36 R C 1.445 177.794 176.300 0.083 0.000 1.142 36 R CA 1.266 57.404 56.100 0.064 0.000 0.960 36 R CB -0.128 30.181 30.300 0.016 0.000 0.858 36 R HN -0.102 nan 8.270 nan 0.000 0.439 40 H N 0.126 119.237 119.070 0.067 0.000 2.287 40 H HA 0.330 4.886 4.556 0.000 0.000 0.309 40 H C -0.776 174.598 175.328 0.075 0.000 1.059 40 H CA 2.209 58.294 56.048 0.061 0.000 1.357 40 H CB 0.369 30.164 29.762 0.056 0.000 1.409 40 H HN 0.225 nan 8.280 nan 0.000 0.515 41 D N -1.313 119.143 120.400 0.093 0.000 2.145 41 D HA -0.053 4.587 4.640 0.001 0.000 0.157 41 D C -0.394 176.021 176.300 0.190 0.000 1.106 41 D CA 0.022 54.059 54.000 0.062 0.000 0.890 41 D CB 0.050 40.820 40.800 -0.049 0.000 3.058 41 D HN 0.152 nan 8.370 nan 0.000 0.495 42 V N 3.421 123.456 119.914 0.201 0.000 3.541 42 V HA -0.003 4.117 4.120 0.001 0.000 0.267 42 V C 1.927 178.187 176.094 0.277 0.000 1.213 42 V CA 1.937 64.411 62.300 0.290 0.000 1.149 42 V CB -0.226 31.783 31.823 0.309 0.000 0.822 42 V HN 0.649 nan 8.190 nan 0.000 0.462 43 S N -0.033 115.786 115.700 0.199 0.000 2.442 43 S HA -0.067 4.403 4.470 0.001 0.000 0.236 43 S C 1.490 176.199 174.600 0.180 0.000 1.007 43 S CA 1.426 59.724 58.200 0.163 0.000 0.965 43 S CB -0.358 62.913 63.200 0.119 0.000 0.773 43 S HN 0.575 nan 8.310 nan 0.000 0.504 44 L N 0.039 121.396 121.223 0.223 0.000 2.728 44 L HA 0.446 4.786 4.340 0.001 0.000 0.238 44 L C 0.215 177.273 176.870 0.313 0.000 1.143 44 L CA -0.345 54.629 54.840 0.223 0.000 0.937 44 L CB 0.050 42.227 42.059 0.197 0.000 1.225 44 L HN 0.226 nan 8.230 nan 0.000 0.507 45 F N 3.254 123.288 119.950 0.140 0.000 2.439 45 F HA 0.370 4.898 4.527 0.001 0.000 0.356 45 F C -0.201 175.701 175.800 0.171 0.000 1.161 45 F CA -1.172 56.909 58.000 0.136 0.000 1.151 45 F CB -0.115 38.919 39.000 0.057 0.000 1.222 45 F HN -0.179 nan 8.300 nan 0.000 0.558 46 L N 7.020 128.497 121.223 0.423 0.000 2.325 46 L HA 0.607 4.948 4.340 0.001 0.000 0.278 46 L C -0.410 176.538 176.870 0.129 0.000 1.023 46 L CA -1.239 53.717 54.840 0.193 0.000 0.811 46 L CB 1.746 43.913 42.059 0.180 0.000 1.249 46 L HN 0.370 nan 8.230 nan 0.000 0.431 47 V N -0.113 119.815 119.914 0.023 0.000 2.680 47 V HA 0.884 5.004 4.120 0.001 0.000 0.309 47 V C -0.100 175.985 176.094 -0.014 0.000 1.052 47 V CA -0.677 61.620 62.300 -0.005 0.000 0.908 47 V CB 1.650 33.419 31.823 -0.090 0.000 1.001 47 V HN 0.816 nan 8.190 nan 0.000 0.431 48 A N 3.165 125.974 122.820 -0.018 0.000 2.260 48 A HA 0.698 5.018 4.320 0.001 0.000 0.308 48 A C -0.077 177.441 177.584 -0.109 0.000 1.254 48 A CA -0.485 51.522 52.037 -0.050 0.000 0.874 48 A CB 0.357 19.336 19.000 -0.034 0.000 1.153 48 A HN 0.956 nan 8.150 nan 0.000 0.527 49 E N 1.478 121.611 120.200 -0.112 0.000 2.166 49 E HA 0.537 4.887 4.350 0.001 0.000 0.275 49 E C -1.411 175.102 176.600 -0.145 0.000 0.941 49 E CA -0.485 55.830 56.400 -0.141 0.000 0.784 49 E CB 1.978 31.610 29.700 -0.113 0.000 1.115 49 E HN 0.402 nan 8.360 nan 0.000 0.399 50 V N 4.716 124.511 119.914 -0.199 0.000 2.525 50 V HA 0.169 4.290 4.120 0.001 0.000 0.299 50 V C -0.218 175.806 176.094 -0.117 0.000 1.034 50 V CA -0.962 61.244 62.300 -0.157 0.000 0.863 50 V CB 1.532 33.223 31.823 -0.220 0.000 0.999 50 V HN 0.798 nan 8.190 nan 0.000 0.423 51 N N 4.005 122.670 118.700 -0.058 0.000 2.727 51 N HA -0.220 4.521 4.740 0.001 0.000 0.249 51 N C 1.270 176.745 175.510 -0.058 0.000 1.048 51 N CA 1.476 54.503 53.050 -0.037 0.000 0.714 51 N CB -1.029 37.456 38.487 -0.003 0.000 0.959 51 N HN 1.559 nan 8.380 nan 0.000 0.544 52 G N -0.451 108.304 108.800 -0.075 0.000 2.220 52 G HA2 -0.388 3.572 3.960 0.001 0.000 0.269 52 G HA3 -0.388 3.572 3.960 0.001 0.000 0.269 52 G C -0.104 174.732 174.900 -0.107 0.000 0.977 52 G CA 0.916 45.966 45.100 -0.083 0.000 0.634 52 G HN 0.708 nan 8.290 nan 0.000 0.539 53 E N 0.613 120.735 120.200 -0.130 0.000 2.229 53 E HA 0.454 4.804 4.350 0.001 0.000 0.283 53 E C 0.383 176.855 176.600 -0.213 0.000 1.030 53 E CA -0.703 55.598 56.400 -0.165 0.000 0.836 53 E CB 0.934 30.526 29.700 -0.180 0.000 1.068 53 E HN 0.092 nan 8.360 nan 0.000 0.401 54 V N 5.896 125.698 119.914 -0.187 0.000 2.479 54 V HA -0.023 4.098 4.120 0.001 0.000 0.281 54 V C 1.023 176.992 176.094 -0.207 0.000 1.031 54 V CA 0.326 62.516 62.300 -0.184 0.000 1.038 54 V CB 0.854 32.580 31.823 -0.162 0.000 0.981 54 V HN 0.708 nan 8.190 nan 0.000 0.478 55 V N 2.003 121.773 119.914 -0.239 0.000 3.398 55 V HA 0.759 4.879 4.120 0.001 0.000 0.298 55 V C 0.512 176.564 176.094 -0.070 0.000 1.496 55 V CA 0.552 62.688 62.300 -0.273 0.000 1.044 55 V CB 0.309 31.682 31.823 -0.751 0.000 0.880 55 V HN 0.899 nan 8.190 nan 0.000 0.443 56 G N 0.169 108.955 108.800 -0.022 0.000 2.673 56 G HA2 0.631 4.591 3.960 0.001 0.000 0.292 56 G HA3 0.631 4.591 3.960 0.001 0.000 0.292 56 G C -0.884 174.086 174.900 0.117 0.000 1.450 56 G CA 0.194 45.339 45.100 0.075 0.000 0.837 56 G HN 0.713 nan 8.290 nan 0.000 0.505 57 T N -2.463 112.225 114.554 0.224 0.000 2.883 57 T HA 0.836 5.186 4.350 0.001 0.000 0.301 57 T C -1.097 173.807 174.700 0.340 0.000 1.158 57 T CA -0.790 61.503 62.100 0.321 0.000 1.007 57 T CB 1.886 71.080 68.868 0.544 0.000 1.186 57 T HN 1.598 nan 8.240 nan 0.000 0.499 61 G N -1.669 107.225 108.800 0.156 0.000 2.623 61 G HA2 0.718 4.678 3.960 0.001 0.000 0.290 61 G HA3 0.718 4.678 3.960 0.001 0.000 0.290 61 G C -2.460 172.604 174.900 0.274 0.000 1.437 61 G CA -0.590 44.642 45.100 0.220 0.000 0.798 61 G HN 1.637 nan 8.290 nan 0.000 0.488 62 Y N 0.807 121.180 120.300 0.123 0.000 2.480 62 Y HA 0.459 5.010 4.550 0.001 0.000 0.329 62 Y C -1.103 174.873 175.900 0.127 0.000 1.127 62 Y CA -1.498 56.661 58.100 0.099 0.000 1.037 62 Y CB 2.309 40.820 38.460 0.084 0.000 1.320 62 Y HN 0.626 nan 8.280 nan 0.000 0.446 63 D N 1.792 122.022 120.400 -0.284 0.000 2.535 63 D HA 0.333 4.974 4.640 0.001 0.000 0.229 63 D C 1.355 177.399 176.300 -0.428 0.000 1.238 63 D CA 0.347 54.204 54.000 -0.238 0.000 0.824 63 D CB 0.382 41.156 40.800 -0.043 0.000 1.045 63 D HN 1.092 nan 8.370 nan 0.000 0.500 64 G N 0.098 108.233 108.800 -1.109 0.000 2.176 64 G HA2 -0.364 3.596 3.960 0.001 0.000 0.253 64 G HA3 -0.364 3.596 3.960 0.001 0.000 0.253 64 G C 0.732 175.512 174.900 -0.200 0.000 0.979 64 G CA 0.669 45.352 45.100 -0.695 0.000 0.641 64 G HN 0.577 nan 8.290 nan 0.000 0.530 65 H N -1.009 117.934 119.070 -0.211 0.000 2.998 65 H HA 0.450 5.007 4.556 0.001 0.000 0.223 65 H C 0.884 176.331 175.328 0.198 0.000 0.906 65 H CA 0.853 56.933 56.048 0.053 0.000 1.014 65 H CB 0.687 30.451 29.762 0.003 0.000 1.389 65 H HN 0.234 nan 8.280 nan 0.000 0.467 66 R N 0.221 120.806 120.500 0.142 0.000 2.651 66 R HA 0.526 4.866 4.340 0.001 0.000 0.278 66 R C -0.239 176.225 176.300 0.273 0.000 1.010 66 R CA -0.357 55.802 56.100 0.098 0.000 0.896 66 R CB 1.584 31.877 30.300 -0.012 0.000 1.211 66 R HN 0.376 nan 8.270 nan 0.000 0.456 67 G N 0.473 109.376 108.800 0.172 0.000 2.539 67 G HA2 0.419 4.380 3.960 0.001 0.000 0.258 67 G HA3 0.419 4.380 3.960 0.001 0.000 0.258 67 G C -0.345 174.587 174.900 0.053 0.000 1.202 67 G CA -0.068 45.114 45.100 0.136 0.000 0.851 67 G HN 0.570 nan 8.290 nan 0.000 0.556 68 S N -1.098 114.611 115.700 0.015 0.000 2.685 68 S HA 0.875 5.346 4.470 0.001 0.000 0.282 68 S C -0.658 173.793 174.600 -0.250 0.000 1.159 68 S CA -0.305 57.798 58.200 -0.161 0.000 0.833 68 S CB 2.052 65.150 63.200 -0.170 0.000 1.151 68 S HN 2.013 nan 8.310 nan 0.000 0.485 69 A N 0.704 123.192 122.820 -0.553 0.000 2.488 69 A HA 0.800 5.120 4.320 0.001 0.000 0.295 69 A C -1.903 175.294 177.584 -0.645 0.000 1.045 69 A CA -0.704 51.100 52.037 -0.387 0.000 0.703 69 A CB 0.694 19.633 19.000 -0.100 0.000 1.271 69 A HN 0.858 nan 8.150 nan 0.000 0.400 70 Y N -0.956 119.351 120.300 0.012 0.000 2.677 70 Y HA 0.550 5.100 4.550 0.001 0.000 0.334 70 Y C -0.080 175.824 175.900 0.006 0.000 1.154 70 Y CA -1.062 56.989 58.100 -0.081 0.000 1.070 70 Y CB 0.693 39.051 38.460 -0.170 0.000 1.294 70 Y HN 0.678 nan 8.280 nan 0.000 0.475 71 Y N -0.338 119.942 120.300 -0.033 0.000 3.108 71 Y HA -0.208 4.342 4.550 0.000 0.000 0.208 71 Y C -0.099 175.830 175.900 0.049 0.000 1.245 71 Y CA -0.294 57.689 58.100 -0.194 0.000 1.171 71 Y CB -1.355 36.852 38.460 -0.421 0.000 1.331 71 Y HN 0.403 nan 8.280 nan 0.000 0.534 72 L N 1.120 122.441 121.223 0.164 0.000 2.369 72 L HA 0.574 4.915 4.340 0.001 0.000 0.279 72 L C 0.741 177.708 176.870 0.162 0.000 1.108 72 L CA 0.752 55.691 54.840 0.166 0.000 0.852 72 L CB 0.476 42.592 42.059 0.096 0.000 1.169 72 L HN 0.289 nan 8.230 nan 0.000 0.452 73 G N 4.662 113.596 108.800 0.223 0.000 2.740 73 G HA2 0.586 4.547 3.960 0.001 0.000 0.296 73 G HA3 0.586 4.547 3.960 0.001 0.000 0.296 73 G C -1.707 173.309 174.900 0.194 0.000 1.439 73 G CA -0.195 45.042 45.100 0.228 0.000 1.066 73 G HN 0.853 nan 8.290 nan 0.000 0.527 74 V N -0.093 119.915 119.914 0.157 0.000 2.577 74 V HA 0.602 4.722 4.120 0.001 0.000 0.303 74 V C -0.032 176.184 176.094 0.204 0.000 1.042 74 V CA -1.329 61.069 62.300 0.163 0.000 0.872 74 V CB 0.982 32.883 31.823 0.129 0.000 0.998 74 V HN 0.952 nan 8.190 nan 0.000 0.423 75 H N 8.209 127.375 119.070 0.159 0.000 3.231 75 H HA 0.123 4.679 4.556 0.001 0.000 0.280 75 H C -1.558 173.899 175.328 0.215 0.000 0.901 75 H CA 0.089 56.265 56.048 0.214 0.000 1.414 75 H CB 1.121 31.080 29.762 0.329 0.000 1.433 75 H HN 0.552 nan 8.280 nan 0.000 0.549 76 P HA -0.256 nan 4.420 nan 0.000 0.220 76 P C 1.056 178.353 177.300 -0.005 0.000 1.155 76 P CA 1.671 64.726 63.100 -0.074 0.000 0.880 76 P CB 0.351 31.952 31.700 -0.165 0.000 0.790 77 E N -1.820 118.400 120.200 0.033 0.000 2.204 77 E HA -0.086 4.265 4.350 0.001 0.000 0.194 77 E C 1.192 177.706 176.600 -0.143 0.000 0.989 77 E CA 0.869 57.273 56.400 0.007 0.000 0.824 77 E CB -0.691 29.037 29.700 0.046 0.000 0.756 77 E HN 0.346 nan 8.360 nan 0.000 0.477 78 F N -0.933 119.130 119.950 0.188 0.000 2.639 78 F HA 0.288 4.815 4.527 0.001 0.000 0.300 78 F C 1.836 177.678 175.800 0.071 0.000 1.109 78 F CA -0.233 57.831 58.000 0.106 0.000 1.335 78 F CB 0.275 39.336 39.000 0.102 0.000 1.014 78 F HN -0.147 nan 8.300 nan 0.000 0.537 79 R N 0.439 121.042 120.500 0.173 0.000 2.153 79 R HA 0.036 4.376 4.340 0.001 0.000 0.218 79 R C 1.962 178.306 176.300 0.074 0.000 1.072 79 R CA 0.907 57.076 56.100 0.116 0.000 0.990 79 R CB -0.320 30.021 30.300 0.069 0.000 0.889 79 R HN 0.321 nan 8.270 nan 0.000 0.452 80 G N 0.819 109.652 108.800 0.055 0.000 3.496 80 G HA2 -0.010 3.951 3.960 0.001 0.000 0.273 80 G HA3 -0.010 3.951 3.960 0.001 0.000 0.273 80 G C 0.096 175.019 174.900 0.039 0.000 1.279 80 G CA -0.453 44.667 45.100 0.034 0.000 1.041 80 G HN 0.281 nan 8.290 nan 0.000 0.539 81 R N -0.751 119.784 120.500 0.059 0.000 2.688 81 R HA 0.341 4.681 4.340 0.001 0.000 0.396 81 R C 0.744 177.076 176.300 0.053 0.000 1.081 81 R CA -0.172 55.962 56.100 0.058 0.000 1.093 81 R CB -0.315 30.030 30.300 0.075 0.000 1.338 81 R HN 0.378 nan 8.270 nan 0.000 0.613 82 G N 1.555 110.377 108.800 0.038 0.000 2.225 82 G HA2 -0.285 3.675 3.960 0.001 0.000 0.267 82 G HA3 -0.285 3.675 3.960 0.001 0.000 0.267 82 G C 0.607 175.525 174.900 0.031 0.000 1.024 82 G CA 0.578 45.694 45.100 0.026 0.000 0.784 82 G HN 0.485 nan 8.290 nan 0.000 0.507 83 I N -0.133 120.463 120.570 0.043 0.000 2.333 83 I HA -0.014 4.157 4.170 0.001 0.000 0.246 83 I C 3.010 179.146 176.117 0.030 0.000 1.106 83 I CA 1.307 62.632 61.300 0.041 0.000 1.411 83 I CB -0.425 37.610 38.000 0.058 0.000 1.082 83 I HN 0.315 nan 8.210 nan 0.000 0.420 84 A N 1.283 124.114 122.820 0.018 0.000 1.902 84 A HA -0.206 4.115 4.320 0.001 0.000 0.217 84 A C 2.013 179.581 177.584 -0.025 0.000 1.181 84 A CA 1.898 53.929 52.037 -0.010 0.000 0.623 84 A CB -0.668 18.301 19.000 -0.052 0.000 0.818 84 A HN 0.391 nan 8.150 nan 0.000 0.443 85 N N 0.708 119.394 118.700 -0.024 0.000 2.120 85 N HA -0.109 4.632 4.740 0.001 0.000 0.188 85 N C 1.795 177.316 175.510 0.018 0.000 1.024 85 N CA 1.668 54.713 53.050 -0.009 0.000 0.852 85 N CB -0.620 37.864 38.487 -0.004 0.000 1.003 85 N HN 0.480 nan 8.380 nan 0.000 0.424 86 A N 0.765 123.598 122.820 0.022 0.000 1.930 86 A HA -0.004 4.316 4.320 0.001 0.000 0.217 86 A C 2.350 179.957 177.584 0.039 0.000 1.175 86 A CA 0.816 52.870 52.037 0.028 0.000 0.627 86 A CB -0.646 18.368 19.000 0.024 0.000 0.815 86 A HN 0.202 nan 8.150 nan 0.000 0.443 87 L N -0.852 120.397 121.223 0.044 0.000 2.027 87 L HA -0.124 4.216 4.340 0.001 0.000 0.206 87 L C 2.528 179.444 176.870 0.076 0.000 1.074 87 L CA 1.030 55.909 54.840 0.065 0.000 0.745 87 L CB -0.370 41.737 42.059 0.079 0.000 0.898 87 L HN 0.359 nan 8.230 nan 0.000 0.433 88 L N -0.651 120.612 121.223 0.066 0.000 2.156 88 L HA -0.158 4.182 4.340 0.001 0.000 0.208 88 L C 2.119 179.055 176.870 0.110 0.000 1.095 88 L CA 0.885 55.783 54.840 0.098 0.000 0.770 88 L CB -0.440 41.667 42.059 0.080 0.000 0.914 88 L HN 0.299 nan 8.230 nan 0.000 0.439 89 N N -0.144 118.604 118.700 0.081 0.000 2.142 89 N HA -0.178 4.563 4.740 0.001 0.000 0.186 89 N C 1.868 177.411 175.510 0.056 0.000 1.023 89 N CA 0.824 53.916 53.050 0.069 0.000 0.852 89 N CB -0.117 38.401 38.487 0.051 0.000 0.998 89 N HN 0.074 nan 8.380 nan 0.000 0.424 90 R N 0.595 121.128 120.500 0.054 0.000 2.075 90 R HA 0.028 4.368 4.340 0.001 0.000 0.232 90 R C 1.873 178.206 176.300 0.056 0.000 1.126 90 R CA 0.713 56.842 56.100 0.048 0.000 0.963 90 R CB -0.807 29.521 30.300 0.046 0.000 0.858 90 R HN 0.208 nan 8.270 nan 0.000 0.435 91 L N 1.213 122.481 121.223 0.076 0.000 2.012 91 L HA -0.159 4.181 4.340 0.001 0.000 0.210 91 L C 1.624 178.526 176.870 0.054 0.000 1.073 91 L CA 2.017 56.906 54.840 0.081 0.000 0.748 91 L CB -0.595 41.529 42.059 0.108 0.000 0.891 91 L HN 0.316 nan 8.230 nan 0.000 0.431 92 E N -0.649 119.586 120.200 0.058 0.000 2.118 92 E HA -0.237 4.113 4.350 0.001 0.000 0.195 92 E C 2.109 178.706 176.600 -0.006 0.000 0.992 92 E CA 1.343 57.758 56.400 0.023 0.000 0.804 92 E CB -0.101 29.619 29.700 0.034 0.000 0.741 92 E HN 0.519 nan 8.360 nan 0.000 0.458 93 K N 0.722 121.127 120.400 0.008 0.000 2.097 93 K HA -0.101 4.220 4.320 0.001 0.000 0.205 93 K C 2.006 178.600 176.600 -0.010 0.000 1.050 93 K CA 0.839 57.125 56.287 -0.002 0.000 0.938 93 K CB -0.009 32.496 32.500 0.009 0.000 0.718 93 K HN 0.026 nan 8.250 nan 0.000 0.442 94 K N 0.808 121.209 120.400 0.001 0.000 2.103 94 K HA -0.018 4.303 4.320 0.001 0.000 0.204 94 K C 2.184 178.761 176.600 -0.040 0.000 1.052 94 K CA 0.658 56.946 56.287 0.002 0.000 0.945 94 K CB -0.030 32.491 32.500 0.034 0.000 0.722 94 K HN 0.036 nan 8.250 nan 0.000 0.443 95 L N 0.908 122.088 121.223 -0.072 0.000 1.961 95 L HA -0.213 4.127 4.340 0.001 0.000 0.210 95 L C 2.318 179.066 176.870 -0.205 0.000 1.072 95 L CA 1.334 56.061 54.840 -0.189 0.000 0.749 95 L CB -0.554 41.398 42.059 -0.180 0.000 0.889 95 L HN 0.121 nan 8.230 nan 0.000 0.432 96 I N 0.227 120.719 120.570 -0.130 0.000 2.143 96 I HA -0.409 3.761 4.170 0.001 0.000 0.245 96 I C 2.766 178.840 176.117 -0.072 0.000 1.068 96 I CA 1.572 62.815 61.300 -0.096 0.000 1.326 96 I CB -0.653 37.310 38.000 -0.061 0.000 1.028 96 I HN 0.296 nan 8.210 nan 0.000 0.412 97 A N 1.154 123.943 122.820 -0.052 0.000 2.032 97 A HA -0.219 4.101 4.320 0.001 0.000 0.221 97 A C 2.212 179.781 177.584 -0.026 0.000 1.165 97 A CA 2.079 54.099 52.037 -0.027 0.000 0.645 97 A CB -0.670 18.324 19.000 -0.011 0.000 0.807 97 A HN 0.671 nan 8.150 nan 0.000 0.453 98 R N -2.334 118.133 120.500 -0.055 0.000 2.432 98 R HA 0.422 4.762 4.340 0.001 0.000 0.260 98 R C 0.995 177.272 176.300 -0.038 0.000 0.935 98 R CA 0.712 56.796 56.100 -0.026 0.000 1.080 98 R CB -0.291 30.015 30.300 0.010 0.000 1.155 98 R HN 0.715 nan 8.270 nan 0.000 0.531 99 G N 0.721 109.471 108.800 -0.083 0.000 2.176 99 G HA2 -0.311 3.650 3.960 0.001 0.000 0.232 99 G HA3 -0.311 3.650 3.960 0.001 0.000 0.232 99 G C 0.187 175.026 174.900 -0.101 0.000 0.986 99 G CA -0.088 44.985 45.100 -0.044 0.000 0.643 99 G HN 0.468 nan 8.290 nan 0.000 0.522 100 C N 3.217 122.292 119.300 -0.376 0.000 2.638 100 C HA 0.484 4.944 4.460 0.001 0.000 0.410 100 C C 0.700 175.574 174.990 -0.194 0.000 1.404 100 C CA -0.401 58.312 59.018 -0.508 0.000 1.651 100 C CB 0.443 27.614 27.740 -0.947 0.000 2.495 100 C HN 0.435 nan 8.230 nan 0.000 0.606 101 P HA 0.063 nan 4.420 nan 0.000 0.235 101 P C -0.378 176.866 177.300 -0.094 0.000 1.177 101 P CA 1.000 64.061 63.100 -0.066 0.000 0.785 101 P CB 0.185 31.868 31.700 -0.028 0.000 0.885 102 K N -0.359 119.977 120.400 -0.108 0.000 2.580 102 K HA 0.415 4.736 4.320 0.001 0.000 0.258 102 K C -1.870 174.674 176.600 -0.094 0.000 0.936 102 K CA -0.714 55.503 56.287 -0.116 0.000 0.852 102 K CB 1.563 33.987 32.500 -0.125 0.000 1.329 102 K HN -0.091 nan 8.250 nan 0.000 0.430 103 I N 2.969 123.482 120.570 -0.096 0.000 2.525 103 I HA 0.436 4.606 4.170 0.001 0.000 0.301 103 I C -1.337 174.774 176.117 -0.010 0.000 0.992 103 I CA -0.345 60.935 61.300 -0.034 0.000 1.162 103 I CB 1.538 39.548 38.000 0.017 0.000 1.332 103 I HN 0.719 nan 8.210 nan 0.000 0.458 104 Q N 7.273 127.071 119.800 -0.004 0.000 2.331 104 Q HA 0.623 4.964 4.340 0.001 0.000 0.272 104 Q C -1.581 174.362 176.000 -0.094 0.000 1.062 104 Q CA -0.687 55.101 55.803 -0.025 0.000 0.806 104 Q CB 3.226 31.940 28.738 -0.040 0.000 1.312 104 Q HN 0.588 nan 8.270 nan 0.000 0.431 105 I N 1.261 121.738 120.570 -0.156 0.000 2.802 105 I HA 0.373 4.544 4.170 0.001 0.000 0.298 105 I C -0.946 175.038 176.117 -0.223 0.000 1.176 105 I CA -1.016 60.119 61.300 -0.275 0.000 1.025 105 I CB 2.308 39.996 38.000 -0.520 0.000 1.243 105 I HN 0.432 nan 8.210 nan 0.000 0.424 106 N N 3.805 122.409 118.700 -0.161 0.000 2.421 106 N HA 0.554 5.295 4.740 0.001 0.000 0.285 106 N C -1.051 174.406 175.510 -0.088 0.000 1.027 106 N CA -0.369 52.627 53.050 -0.090 0.000 0.918 106 N CB 2.471 40.938 38.487 -0.032 0.000 1.152 106 N HN 0.424 nan 8.380 nan 0.000 0.485 107 V N 0.911 120.789 119.914 -0.060 0.000 2.588 107 V HA 0.634 4.754 4.120 0.001 0.000 0.304 107 V C -2.513 173.580 176.094 -0.001 0.000 1.042 107 V CA -2.135 60.152 62.300 -0.022 0.000 0.877 107 V CB 1.753 33.581 31.823 0.007 0.000 0.996 107 V HN 0.422 nan 8.190 nan 0.000 0.425 108 P HA 0.080 nan 4.420 nan 0.000 0.260 108 P C 0.805 178.108 177.300 0.006 0.000 1.172 108 P CA 0.505 63.609 63.100 0.007 0.000 0.760 108 P CB 0.459 32.166 31.700 0.011 0.000 0.773 109 E N 1.671 121.871 120.200 0.001 0.000 2.208 109 E HA -0.265 4.086 4.350 0.001 0.000 0.202 109 E C 0.526 177.121 176.600 -0.008 0.000 1.014 109 E CA 1.238 57.635 56.400 -0.005 0.000 0.819 109 E CB 0.083 29.779 29.700 -0.006 0.000 0.735 109 E HN 0.397 nan 8.360 nan 0.000 0.469 110 D N -0.471 119.927 120.400 -0.003 0.000 2.670 110 D HA 0.048 4.688 4.640 0.001 0.000 0.255 110 D C -0.878 175.423 176.300 0.001 0.000 1.286 110 D CA -0.089 53.909 54.000 -0.004 0.000 0.830 110 D CB -0.132 40.666 40.800 -0.004 0.000 1.065 110 D HN -0.048 nan 8.370 nan 0.000 0.486 111 N N 1.585 120.288 118.700 0.005 0.000 2.955 111 N HA 0.069 4.810 4.740 0.001 0.000 0.242 111 N C -0.450 175.066 175.510 0.010 0.000 1.123 111 N CA -0.234 52.821 53.050 0.008 0.000 0.949 111 N CB 0.517 39.012 38.487 0.014 0.000 1.214 111 N HN 0.036 nan 8.380 nan 0.000 0.504 115 L N 1.976 123.242 121.223 0.072 0.000 2.012 115 L HA 0.211 4.551 4.340 0.001 0.000 0.210 115 L C 1.766 178.682 176.870 0.077 0.000 1.073 115 L CA 2.672 57.568 54.840 0.093 0.000 0.748 115 L CB -1.174 40.912 42.059 0.044 0.000 0.891 115 L HN 0.485 nan 8.230 nan 0.000 0.431 119 E N 1.149 121.474 120.200 0.209 0.000 2.097 119 E HA -0.223 4.128 4.350 0.001 0.000 0.196 119 E C 1.691 178.376 176.600 0.143 0.000 1.000 119 E CA 1.702 58.205 56.400 0.171 0.000 0.804 119 E CB -0.136 29.627 29.700 0.105 0.000 0.740 119 E HN 0.323 nan 8.360 nan 0.000 0.454 120 R N 0.138 120.698 120.500 0.099 0.000 2.189 120 R HA -0.011 4.329 4.340 0.001 0.000 0.218 120 R C 1.983 178.342 176.300 0.097 0.000 1.074 120 R CA 0.523 56.667 56.100 0.073 0.000 0.991 120 R CB -0.004 30.316 30.300 0.035 0.000 0.883 120 R HN 0.214 nan 8.270 nan 0.000 0.457 121 L N -0.489 120.832 121.223 0.164 0.000 2.591 121 L HA 0.142 4.482 4.340 0.001 0.000 0.228 121 L C 0.921 177.937 176.870 0.243 0.000 1.133 121 L CA 0.381 55.358 54.840 0.228 0.000 0.880 121 L CB 0.265 42.524 42.059 0.333 0.000 1.033 121 L HN 0.419 nan 8.230 nan 0.000 0.450 122 G N -0.912 108.014 108.800 0.210 0.000 2.132 122 G HA2 -0.301 3.659 3.960 0.001 0.000 0.228 122 G HA3 -0.301 3.659 3.960 0.001 0.000 0.228 122 G C -0.099 174.846 174.900 0.075 0.000 1.000 122 G CA -0.498 44.666 45.100 0.106 0.000 0.693 122 G HN 0.277 nan 8.290 nan 0.000 0.515 123 Y N 0.455 120.801 120.300 0.076 0.000 2.309 123 Y HA 0.531 5.081 4.550 0.001 0.000 0.327 123 Y C 0.872 176.799 175.900 0.044 0.000 1.172 123 Y CA -0.029 58.103 58.100 0.054 0.000 1.280 123 Y CB 0.973 39.475 38.460 0.070 0.000 1.234 123 Y HN 0.292 nan 8.280 nan 0.000 0.512 124 E N 1.338 121.619 120.200 0.135 0.000 2.227 124 E HA 0.153 4.503 4.350 0.001 0.000 0.268 124 E C -1.399 175.272 176.600 0.118 0.000 0.907 124 E CA -1.139 55.324 56.400 0.105 0.000 0.786 124 E CB 0.850 30.576 29.700 0.044 0.000 1.191 124 E HN 0.670 nan 8.360 nan 0.000 0.411 125 H N 2.177 121.266 119.070 0.032 0.000 2.975 125 H HA 0.313 4.870 4.556 0.001 0.000 0.303 125 H C -0.966 174.365 175.328 0.006 0.000 1.023 125 H CA 0.229 56.286 56.048 0.015 0.000 1.473 125 H CB 0.555 30.326 29.762 0.014 0.000 1.498 125 H HN 0.458 nan 8.280 nan 0.000 0.549 126 A N 4.391 126.975 122.820 -0.393 0.000 2.310 126 A HA 0.216 4.537 4.320 0.001 0.000 0.299 126 A C 0.012 177.219 177.584 -0.629 0.000 1.147 126 A CA -0.697 51.113 52.037 -0.379 0.000 0.818 126 A CB 0.446 19.336 19.000 -0.183 0.000 1.096 126 A HN 0.894 nan 8.150 nan 0.000 0.495 127 D N 2.048 122.223 120.400 -0.375 0.000 2.896 127 D HA 0.305 4.945 4.640 0.001 0.000 0.240 127 D C 0.071 176.295 176.300 -0.127 0.000 1.193 127 D CA 0.445 54.294 54.000 -0.253 0.000 0.983 127 D CB 0.056 40.788 40.800 -0.113 0.000 1.074 127 D HN 0.426 nan 8.370 nan 0.000 0.496 128 V N -2.253 117.584 119.914 -0.128 0.000 3.126 128 V HA 0.652 4.772 4.120 0.001 0.000 0.314 128 V C -0.579 175.497 176.094 -0.030 0.000 1.138 128 V CA -1.060 61.203 62.300 -0.062 0.000 1.034 128 V CB 2.504 34.291 31.823 -0.060 0.000 1.075 128 V HN -0.045 nan 8.190 nan 0.000 0.442 129 L N 1.908 123.121 121.223 -0.017 0.000 2.341 129 L HA 0.610 4.951 4.340 0.001 0.000 0.278 129 L C 0.252 177.116 176.870 -0.010 0.000 1.005 129 L CA -0.417 54.419 54.840 -0.006 0.000 0.818 129 L CB 1.883 43.939 42.059 -0.005 0.000 1.259 129 L HN 0.855 nan 8.230 nan 0.000 0.418 130 S N 2.980 118.675 115.700 -0.008 0.000 2.523 130 S HA 0.658 5.128 4.470 0.001 0.000 0.275 130 S C -0.610 173.981 174.600 -0.015 0.000 1.281 130 S CA -0.404 57.790 58.200 -0.009 0.000 1.050 130 S CB 0.284 63.480 63.200 -0.007 0.000 0.937 130 S HN 0.339 nan 8.310 nan 0.000 0.492 131 L N 3.977 125.190 121.223 -0.016 0.000 2.408 131 L HA 0.799 5.139 4.340 0.001 0.000 0.268 131 L C 0.374 177.230 176.870 -0.024 0.000 0.986 131 L CA -0.111 54.715 54.840 -0.022 0.000 0.820 131 L CB 1.839 43.886 42.059 -0.020 0.000 1.303 131 L HN 0.809 nan 8.230 nan 0.000 0.411 132 G N 1.402 110.181 108.800 -0.034 0.000 2.620 132 G HA2 0.658 4.618 3.960 0.001 0.000 0.301 132 G HA3 0.658 4.618 3.960 0.001 0.000 0.301 132 G C -1.694 173.179 174.900 -0.045 0.000 1.347 132 G CA -0.554 44.523 45.100 -0.037 0.000 0.971 132 G HN 0.431 nan 8.290 nan 0.000 0.488 133 K N 0.939 121.315 120.400 -0.040 0.000 2.545 133 K HA 0.445 4.766 4.320 0.001 0.000 0.252 133 K C -0.367 176.210 176.600 -0.038 0.000 0.948 133 K CA -0.966 55.297 56.287 -0.040 0.000 0.827 133 K CB 1.591 34.073 32.500 -0.031 0.000 1.128 133 K HN 0.459 nan 8.250 nan 0.000 0.429 134 R N 4.501 124.976 120.500 -0.042 0.000 2.449 134 R HA 0.105 4.445 4.340 0.001 0.000 0.296 134 R C 0.042 176.329 176.300 -0.022 0.000 1.047 134 R CA 0.411 56.493 56.100 -0.031 0.000 1.018 134 R CB 0.210 30.491 30.300 -0.032 0.000 0.962 134 R HN 0.790 nan 8.270 nan 0.000 0.428 135 L N 4.205 125.417 121.223 -0.017 0.000 2.425 135 L HA 0.342 4.682 4.340 0.001 0.000 0.215 135 L C 0.338 177.205 176.870 -0.005 0.000 1.065 135 L CA 0.200 55.033 54.840 -0.013 0.000 0.842 135 L CB 0.131 42.181 42.059 -0.015 0.000 1.033 135 L HN 0.535 nan 8.230 nan 0.000 0.474 136 I N 0.069 120.638 120.570 -0.000 0.000 2.512 136 I HA 0.191 4.362 4.170 0.001 0.000 0.287 136 I C -0.726 175.402 176.117 0.020 0.000 1.069 136 I CA -0.408 60.897 61.300 0.009 0.000 1.056 136 I CB 2.361 40.366 38.000 0.008 0.000 1.229 136 I HN 0.003 nan 8.210 nan 0.000 0.429 137 E N 5.078 125.293 120.200 0.025 0.000 2.152 137 E HA 0.112 4.462 4.350 0.001 0.000 0.285 137 E C -0.383 176.246 176.600 0.049 0.000 1.043 137 E CA -0.413 56.012 56.400 0.041 0.000 0.839 137 E CB 1.490 31.211 29.700 0.036 0.000 1.069 137 E HN 0.460 nan 8.360 nan 0.000 0.399 138 D N 2.791 123.229 120.400 0.065 0.000 2.120 138 D HA -0.173 4.467 4.640 0.001 0.000 0.202 138 D C 1.598 177.933 176.300 0.058 0.000 0.972 138 D CA 0.947 54.981 54.000 0.057 0.000 0.837 138 D CB -0.020 40.813 40.800 0.055 0.000 0.989 138 D HN 0.645 nan 8.370 nan 0.000 0.469 139 E N 1.141 121.389 120.200 0.080 0.000 2.301 139 E HA -0.206 4.144 4.350 0.001 0.000 0.202 139 E C 0.180 176.814 176.600 0.057 0.000 1.017 139 E CA 0.893 57.340 56.400 0.077 0.000 0.831 139 E CB -0.281 29.491 29.700 0.120 0.000 0.742 139 E HN 0.429 nan 8.360 nan 0.000 0.491 140 E N 0.000 120.230 120.200 0.050 0.000 2.725 140 E HA 0.000 4.350 4.350 0.001 0.000 0.291 140 E CA 0.000 56.423 56.400 0.039 0.000 0.976 140 E CB 0.000 29.720 29.700 0.034 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440