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 3o1x_1_A DATA FIRST_RESID 12 DATA SEQUENCE RPGGDTIFGK IIRKEIPAKI IFEDDQCLAF HDISPQAPTH FLVIPKKHIS DATA SEQUENCE QISAAEDADE SLLGHLMIVG KKAAADLGLK KGYRMVVNEG SDGGQSVYHV DATA SEQUENCE HLHVLGGRQM NWPPG 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.319 176.300 0.031 0.000 0.893 12 R CA 0.000 56.107 56.100 0.012 0.000 0.921 12 R CB 0.000 30.308 30.300 0.013 0.000 0.687 13 P HA 0.094 nan 4.420 nan 0.000 0.264 13 P C 0.558 177.910 177.300 0.085 0.000 1.193 13 P CA 1.812 64.951 63.100 0.066 0.000 0.763 13 P CB 0.818 32.550 31.700 0.053 0.000 0.810 14 G N 1.474 110.362 108.800 0.146 0.000 2.234 14 G HA2 0.046 3.989 3.960 -0.027 0.000 0.235 14 G HA3 0.046 3.989 3.960 -0.027 0.000 0.235 14 G C 0.521 175.561 174.900 0.234 0.000 0.997 14 G CA 0.150 45.379 45.100 0.214 0.000 0.623 14 G HN 1.141 nan 8.290 nan 0.000 0.514 15 G N -0.454 108.391 108.800 0.074 0.000 2.760 15 G HA2 0.202 4.145 3.960 -0.027 0.000 0.246 15 G HA3 0.202 4.145 3.960 -0.027 0.000 0.246 15 G C -0.504 174.332 174.900 -0.107 0.000 1.359 15 G CA 0.561 45.565 45.100 -0.160 0.000 0.861 15 G HN 1.147 nan 8.290 nan 0.000 0.541 16 D N 0.828 121.123 120.400 -0.175 0.000 3.123 16 D HA 0.490 5.114 4.640 -0.027 0.000 0.305 16 D C 1.128 177.407 176.300 -0.035 0.000 1.373 16 D CA 0.743 54.697 54.000 -0.076 0.000 0.889 16 D CB -0.287 40.474 40.800 -0.065 0.000 1.070 16 D HN 0.862 nan 8.370 nan 0.000 0.494 17 T N -3.341 111.209 114.554 -0.006 0.000 2.883 17 T HA 0.413 4.747 4.350 -0.027 0.000 0.284 17 T C 1.919 176.566 174.700 -0.088 0.000 1.041 17 T CA -0.665 61.428 62.100 -0.011 0.000 1.007 17 T CB 0.733 69.651 68.868 0.084 0.000 1.220 17 T HN -0.061 nan 8.240 nan 0.000 0.552 18 I N -0.311 120.137 120.570 -0.204 0.000 2.145 18 I HA -0.158 3.996 4.170 -0.027 0.000 0.244 18 I C 2.026 178.010 176.117 -0.222 0.000 1.075 18 I CA 1.749 62.885 61.300 -0.273 0.000 1.332 18 I CB -0.439 37.278 38.000 -0.472 0.000 1.033 18 I HN 0.508 nan 8.210 nan 0.000 0.410 19 F N 0.787 120.662 119.950 -0.125 0.000 2.293 19 F HA -0.042 4.466 4.527 -0.030 0.000 0.300 19 F C 2.487 178.140 175.800 -0.246 0.000 1.086 19 F CA 0.922 58.778 58.000 -0.240 0.000 1.375 19 F CB -1.706 37.058 39.000 -0.393 0.000 1.045 19 F HN 0.017 nan 8.300 nan 0.000 0.516 20 G N 0.113 108.918 108.800 0.008 0.000 2.418 20 G HA2 -0.235 3.708 3.960 -0.027 0.000 0.217 20 G HA3 -0.235 3.708 3.960 -0.027 0.000 0.217 20 G C 1.807 176.703 174.900 -0.008 0.000 1.158 20 G CA 0.575 45.691 45.100 0.026 0.000 0.771 20 G HN 0.277 nan 8.290 nan 0.000 0.545 21 K N -0.108 120.272 120.400 -0.034 0.000 2.097 21 K HA 0.070 4.373 4.320 -0.027 0.000 0.206 21 K C 2.397 178.957 176.600 -0.066 0.000 1.049 21 K CA 0.800 57.058 56.287 -0.048 0.000 0.933 21 K CB -0.196 32.269 32.500 -0.060 0.000 0.717 21 K HN 0.328 nan 8.250 nan 0.000 0.442 22 I N 0.909 121.425 120.570 -0.091 0.000 2.252 22 I HA -0.262 3.892 4.170 -0.027 0.000 0.245 22 I C 2.206 178.251 176.117 -0.121 0.000 1.102 22 I CA 1.198 62.400 61.300 -0.163 0.000 1.385 22 I CB -0.209 37.599 38.000 -0.319 0.000 1.064 22 I HN 0.097 nan 8.210 nan 0.000 0.414 23 I N 0.414 120.946 120.570 -0.064 0.000 2.286 23 I HA -0.260 3.894 4.170 -0.027 0.000 0.248 23 I C 2.349 178.462 176.117 -0.007 0.000 1.115 23 I CA 1.392 62.683 61.300 -0.014 0.000 1.392 23 I CB -0.295 37.728 38.000 0.037 0.000 1.065 23 I HN 0.123 nan 8.210 nan 0.000 0.418 24 R N 1.065 121.558 120.500 -0.011 0.000 2.313 24 R HA -0.004 4.320 4.340 -0.027 0.000 0.199 24 R C 0.055 176.342 176.300 -0.022 0.000 0.958 24 R CA 0.189 56.284 56.100 -0.009 0.000 1.047 24 R CB 0.176 30.473 30.300 -0.005 0.000 0.955 24 R HN 0.161 nan 8.270 nan 0.000 0.481 25 K N -0.291 120.085 120.400 -0.039 0.000 3.291 25 K HA -0.200 4.104 4.320 -0.027 0.000 0.290 25 K C -0.065 176.509 176.600 -0.043 0.000 1.235 25 K CA 0.984 57.243 56.287 -0.046 0.000 0.848 25 K CB -1.936 30.543 32.500 -0.034 0.000 1.295 25 K HN 0.480 nan 8.250 nan 0.000 0.497 26 E N 0.213 120.387 120.200 -0.045 0.000 2.442 26 E HA 0.110 4.443 4.350 -0.027 0.000 0.195 26 E C 1.104 177.677 176.600 -0.045 0.000 1.030 26 E CA 0.802 57.179 56.400 -0.039 0.000 0.869 26 E CB 0.083 29.762 29.700 -0.035 0.000 0.857 26 E HN 0.630 nan 8.360 nan 0.000 0.505 27 I N -3.167 117.367 120.570 -0.060 0.000 3.006 27 I HA 0.480 4.633 4.170 -0.027 0.000 0.306 27 I C -2.974 173.095 176.117 -0.080 0.000 1.250 27 I CA -3.203 58.059 61.300 -0.063 0.000 0.996 27 I CB 2.174 40.133 38.000 -0.069 0.000 1.261 27 I HN -0.354 nan 8.210 nan 0.000 0.442 28 P HA 0.529 nan 4.420 nan 0.000 0.279 28 P C -1.069 176.178 177.300 -0.089 0.000 1.239 28 P CA -0.125 62.938 63.100 -0.062 0.000 0.789 28 P CB 1.420 33.099 31.700 -0.034 0.000 0.933 29 A N 2.548 125.311 122.820 -0.094 0.000 2.574 29 A HA 0.511 4.815 4.320 -0.027 0.000 0.297 29 A C -0.972 176.617 177.584 0.008 0.000 1.062 29 A CA -0.801 51.172 52.037 -0.106 0.000 0.686 29 A CB 1.338 20.098 19.000 -0.399 0.000 1.285 29 A HN 0.396 nan 8.150 nan 0.000 0.403 30 K N 2.210 122.686 120.400 0.127 0.000 2.244 30 K HA 0.420 4.723 4.320 -0.027 0.000 0.263 30 K C -0.909 175.816 176.600 0.208 0.000 1.103 30 K CA 0.105 56.501 56.287 0.181 0.000 0.966 30 K CB 0.546 33.205 32.500 0.264 0.000 1.429 30 K HN 0.583 nan 8.250 nan 0.000 0.434 31 I N 3.800 124.442 120.570 0.121 0.000 2.441 31 I HA 0.039 4.192 4.170 -0.027 0.000 0.287 31 I C 1.235 177.377 176.117 0.043 0.000 1.049 31 I CA -0.004 61.358 61.300 0.103 0.000 1.381 31 I CB 0.811 38.849 38.000 0.063 0.000 1.409 31 I HN 0.572 nan 8.210 nan 0.000 0.523 32 I N 5.392 125.955 120.570 -0.012 0.000 3.172 32 I HA 0.139 4.293 4.170 -0.027 0.000 0.278 32 I C -0.037 176.093 176.117 0.020 0.000 1.174 32 I CA 0.549 61.794 61.300 -0.092 0.000 1.445 32 I CB 0.454 38.240 38.000 -0.357 0.000 1.175 32 I HN 0.378 nan 8.210 nan 0.000 0.447 33 F N 0.639 120.517 119.950 -0.121 0.000 2.628 33 F HA 0.479 4.990 4.527 -0.026 0.000 0.309 33 F C -1.014 174.770 175.800 -0.028 0.000 1.108 33 F CA -0.615 57.332 58.000 -0.087 0.000 0.971 33 F CB 1.575 40.497 39.000 -0.129 0.000 1.279 33 F HN -0.201 nan 8.300 nan 0.000 0.441 34 E N 4.131 124.200 120.200 -0.218 0.000 2.311 34 E HA 0.386 4.719 4.350 -0.027 0.000 0.281 34 E C -2.040 174.472 176.600 -0.146 0.000 0.905 34 E CA -0.634 55.757 56.400 -0.015 0.000 0.778 34 E CB 1.794 31.484 29.700 -0.016 0.000 1.240 34 E HN 0.679 nan 8.360 nan 0.000 0.410 35 D N 1.853 122.306 120.400 0.087 0.000 2.801 35 D HA 0.129 4.752 4.640 -0.027 0.000 0.277 35 D C 0.560 176.920 176.300 0.100 0.000 1.125 35 D CA -0.412 53.638 54.000 0.083 0.000 1.102 35 D CB 0.161 41.117 40.800 0.259 0.000 1.400 35 D HN 0.394 nan 8.370 nan 0.000 0.601 36 D N -1.248 119.197 120.400 0.075 0.000 2.363 36 D HA -0.135 4.488 4.640 -0.027 0.000 0.220 36 D C 0.967 177.303 176.300 0.059 0.000 0.994 36 D CA 0.830 54.860 54.000 0.050 0.000 0.890 36 D CB 0.045 40.857 40.800 0.019 0.000 0.906 36 D HN 0.488 nan 8.370 nan 0.000 0.530 37 Q N -0.512 119.340 119.800 0.087 0.000 2.392 37 Q HA 0.195 4.519 4.340 -0.027 0.000 0.219 37 Q C 0.745 176.840 176.000 0.158 0.000 0.895 37 Q CA 0.450 56.301 55.803 0.080 0.000 0.929 37 Q CB 1.128 29.845 28.738 -0.034 0.000 1.077 37 Q HN 0.526 nan 8.270 nan 0.000 0.532 38 C N -2.241 117.186 119.300 0.212 0.000 3.295 38 C HA 0.821 5.265 4.460 -0.027 0.000 0.341 38 C C -2.005 173.119 174.990 0.224 0.000 1.418 38 C CA -1.292 57.854 59.018 0.213 0.000 1.240 38 C CB 0.724 28.598 27.740 0.223 0.000 1.562 38 C HN 0.191 nan 8.230 nan 0.000 0.457 39 L N 1.468 122.811 121.223 0.199 0.000 2.422 39 L HA 0.886 5.209 4.340 -0.027 0.000 0.264 39 L C -0.155 176.830 176.870 0.191 0.000 0.984 39 L CA -0.182 54.794 54.840 0.227 0.000 0.819 39 L CB 1.879 44.076 42.059 0.229 0.000 1.330 39 L HN 1.479 nan 8.230 nan 0.000 0.410 40 A N 3.724 126.653 122.820 0.181 0.000 2.355 40 A HA 0.915 5.218 4.320 -0.027 0.000 0.317 40 A C -1.412 176.204 177.584 0.054 0.000 1.094 40 A CA -0.364 51.675 52.037 0.003 0.000 0.764 40 A CB 0.896 19.843 19.000 -0.088 0.000 1.230 40 A HN 0.749 nan 8.150 nan 0.000 0.448 41 F N -0.497 119.410 119.950 -0.072 0.000 2.654 41 F HA 0.536 5.047 4.527 -0.026 0.000 0.308 41 F C -0.459 175.304 175.800 -0.062 0.000 1.108 41 F CA -1.064 56.877 58.000 -0.099 0.000 0.957 41 F CB 0.831 39.815 39.000 -0.028 0.000 1.309 41 F HN 0.574 nan 8.300 nan 0.000 0.446 42 H N 1.726 120.925 119.070 0.215 0.000 2.815 42 H HA 0.052 4.591 4.556 -0.029 0.000 0.350 42 H C -0.501 174.912 175.328 0.142 0.000 1.080 42 H CA 0.518 56.660 56.048 0.155 0.000 1.433 42 H CB 0.997 30.835 29.762 0.126 0.000 1.432 42 H HN 0.686 nan 8.280 nan 0.000 0.592 43 D N 2.584 123.044 120.400 0.100 0.000 2.389 43 D HA -0.015 4.609 4.640 -0.027 0.000 0.247 43 D C 1.474 177.797 176.300 0.039 0.000 1.128 43 D CA -0.309 53.664 54.000 -0.046 0.000 0.884 43 D CB 0.891 41.364 40.800 -0.544 0.000 1.194 43 D HN 0.618 nan 8.370 nan 0.000 0.441 44 I N 0.543 121.162 120.570 0.083 0.000 3.251 44 I HA -0.004 4.150 4.170 -0.027 0.000 0.277 44 I C 0.612 176.756 176.117 0.045 0.000 1.268 44 I CA -0.040 61.304 61.300 0.073 0.000 1.449 44 I CB 0.038 38.086 38.000 0.080 0.000 1.083 44 I HN 0.098 nan 8.210 nan 0.000 0.464 45 S N 2.527 118.246 115.700 0.032 0.000 2.217 45 S HA 0.514 4.968 4.470 -0.027 0.000 0.168 45 S C -2.455 172.189 174.600 0.072 0.000 1.526 45 S CA -1.363 56.869 58.200 0.053 0.000 1.150 45 S CB -0.022 63.219 63.200 0.069 0.000 1.158 45 S HN 0.123 nan 8.310 nan 0.000 0.473 46 P HA 0.180 nan 4.420 nan 0.000 0.271 46 P C -0.229 177.244 177.300 0.288 0.000 1.216 46 P CA -0.070 63.151 63.100 0.202 0.000 0.776 46 P CB 0.786 32.580 31.700 0.158 0.000 0.881 47 Q N 0.345 120.432 119.800 0.478 0.000 2.219 47 Q HA 0.432 4.756 4.340 -0.027 0.000 0.209 47 Q C 0.407 176.453 176.000 0.077 0.000 0.854 47 Q CA -0.002 55.908 55.803 0.178 0.000 0.960 47 Q CB 0.956 29.733 28.738 0.064 0.000 1.116 47 Q HN 0.591 nan 8.270 nan 0.000 0.500 48 A N 0.199 123.090 122.820 0.118 0.000 2.602 48 A HA 0.578 4.881 4.320 -0.027 0.000 0.290 48 A C -2.296 175.358 177.584 0.116 0.000 1.114 48 A CA -1.050 51.032 52.037 0.075 0.000 0.683 48 A CB 0.706 19.719 19.000 0.021 0.000 1.281 48 A HN -0.188 nan 8.150 nan 0.000 0.416 49 P HA -0.013 nan 4.420 nan 0.000 0.216 49 P C 0.410 177.790 177.300 0.133 0.000 1.150 49 P CA 1.595 64.752 63.100 0.095 0.000 0.837 49 P CB 0.184 31.928 31.700 0.073 0.000 0.786 50 T N -0.447 114.206 114.554 0.165 0.000 2.792 50 T HA 0.339 4.673 4.350 -0.027 0.000 0.280 50 T C -0.937 173.937 174.700 0.291 0.000 0.990 50 T CA -0.384 61.867 62.100 0.252 0.000 0.960 50 T CB 0.592 69.610 68.868 0.250 0.000 0.939 50 T HN 0.091 nan 8.240 nan 0.000 0.439 51 H N 3.592 122.797 119.070 0.225 0.000 3.224 51 H HA 0.487 5.029 4.556 -0.024 0.000 0.331 51 H C -1.476 173.971 175.328 0.198 0.000 1.002 51 H CA -1.074 55.047 56.048 0.121 0.000 1.473 51 H CB 0.594 30.421 29.762 0.108 0.000 1.830 51 H HN 0.615 nan 8.280 nan 0.000 0.485 52 F N 3.342 123.405 119.950 0.187 0.000 2.640 52 F HA 0.692 5.205 4.527 -0.022 0.000 0.324 52 F C -1.996 173.683 175.800 -0.201 0.000 1.077 52 F CA -1.282 56.648 58.000 -0.117 0.000 0.965 52 F CB 1.334 40.167 39.000 -0.279 0.000 1.351 52 F HN 0.198 nan 8.300 nan 0.000 0.487 53 L N 2.214 123.245 121.223 -0.320 0.000 2.342 53 L HA 0.774 5.098 4.340 -0.027 0.000 0.271 53 L C -1.063 175.530 176.870 -0.462 0.000 1.008 53 L CA -1.394 53.105 54.840 -0.568 0.000 0.818 53 L CB 2.076 43.560 42.059 -0.957 0.000 1.296 53 L HN 0.546 nan 8.230 nan 0.000 0.427 54 V N 3.606 123.331 119.914 -0.315 0.000 2.409 54 V HA 0.527 4.631 4.120 -0.027 0.000 0.291 54 V C -0.188 175.806 176.094 -0.167 0.000 1.020 54 V CA -0.525 61.662 62.300 -0.188 0.000 0.848 54 V CB 1.767 33.527 31.823 -0.105 0.000 0.990 54 V HN 0.629 nan 8.190 nan 0.000 0.430 55 I N 2.907 123.424 120.570 -0.088 0.000 2.608 55 I HA 0.779 4.933 4.170 -0.027 0.000 0.295 55 I C -2.768 173.427 176.117 0.131 0.000 1.049 55 I CA -2.679 58.626 61.300 0.008 0.000 1.063 55 I CB 2.938 40.889 38.000 -0.082 0.000 1.248 55 I HN 0.362 nan 8.210 nan 0.000 0.424 56 P HA 0.214 nan 4.420 nan 0.000 0.275 56 P C -0.473 177.001 177.300 0.289 0.000 1.228 56 P CA -0.305 62.911 63.100 0.194 0.000 0.786 56 P CB 1.364 33.135 31.700 0.118 0.000 0.927 57 K N 0.858 121.381 120.400 0.205 0.000 2.155 57 K HA -0.062 4.242 4.320 -0.027 0.000 0.203 57 K C 1.133 177.863 176.600 0.216 0.000 1.052 57 K CA 0.859 57.267 56.287 0.202 0.000 0.948 57 K CB -0.052 32.529 32.500 0.135 0.000 0.728 57 K HN 0.411 nan 8.250 nan 0.000 0.448 58 K N 2.011 122.500 120.400 0.148 0.000 2.412 58 K HA -0.071 4.232 4.320 -0.027 0.000 0.281 58 K C -0.533 176.107 176.600 0.068 0.000 1.027 58 K CA -0.027 56.323 56.287 0.105 0.000 0.989 58 K CB 0.389 32.915 32.500 0.044 0.000 0.935 58 K HN 0.109 nan 8.250 nan 0.000 0.475 59 H N 6.250 125.323 119.070 0.005 0.000 3.017 59 H HA 0.114 4.654 4.556 -0.028 0.000 0.276 59 H C -0.769 174.463 175.328 -0.160 0.000 1.062 59 H CA 0.083 56.048 56.048 -0.139 0.000 1.486 59 H CB 0.107 29.883 29.762 0.024 0.000 1.507 59 H HN 0.468 nan 8.280 nan 0.000 0.508 60 I N 4.685 124.792 120.570 -0.772 0.000 2.418 60 I HA -0.028 4.126 4.170 -0.027 0.000 0.287 60 I C 1.463 177.184 176.117 -0.661 0.000 1.008 60 I CA -0.439 60.529 61.300 -0.553 0.000 1.104 60 I CB 2.115 39.954 38.000 -0.268 0.000 1.264 60 I HN 0.591 nan 8.210 nan 0.000 0.438 61 S N 4.462 119.879 115.700 -0.472 0.000 2.387 61 S HA -0.035 4.419 4.470 -0.027 0.000 0.226 61 S C 0.527 175.147 174.600 0.034 0.000 1.026 61 S CA 0.446 58.560 58.200 -0.143 0.000 0.972 61 S CB -0.063 63.210 63.200 0.121 0.000 0.814 61 S HN 0.777 nan 8.310 nan 0.000 0.477 62 Q N -1.437 118.357 119.800 -0.009 0.000 2.702 62 Q HA 0.380 4.703 4.340 -0.027 0.000 0.289 62 Q C 0.008 175.993 176.000 -0.024 0.000 0.923 62 Q CA -0.917 54.886 55.803 0.001 0.000 0.787 62 Q CB 0.285 29.072 28.738 0.083 0.000 1.476 62 Q HN 0.037 nan 8.270 nan 0.000 0.402 63 I N 1.507 122.057 120.570 -0.033 0.000 2.208 63 I HA -0.233 3.920 4.170 -0.027 0.000 0.245 63 I C 2.412 178.521 176.117 -0.012 0.000 1.097 63 I CA 2.447 63.729 61.300 -0.030 0.000 1.363 63 I CB -1.256 36.725 38.000 -0.032 0.000 1.051 63 I HN 0.862 nan 8.210 nan 0.000 0.413 64 S N 1.158 116.861 115.700 0.004 0.000 2.469 64 S HA -0.029 4.424 4.470 -0.027 0.000 0.238 64 S C 1.869 176.477 174.600 0.012 0.000 0.998 64 S CA 0.858 59.066 58.200 0.013 0.000 0.957 64 S CB -0.357 62.861 63.200 0.029 0.000 0.764 64 S HN 0.412 nan 8.310 nan 0.000 0.514 65 A N 0.645 123.470 122.820 0.008 0.000 2.308 65 A HA 0.752 5.056 4.320 -0.027 0.000 0.217 65 A C 1.108 178.680 177.584 -0.019 0.000 1.216 65 A CA 0.191 52.227 52.037 -0.000 0.000 0.864 65 A CB -0.534 18.467 19.000 0.001 0.000 0.902 65 A HN 0.756 nan 8.150 nan 0.000 0.499 66 A N 0.498 123.303 122.820 -0.025 0.000 2.445 66 A HA 0.504 4.808 4.320 -0.027 0.000 0.242 66 A C 0.122 177.697 177.584 -0.015 0.000 1.075 66 A CA -0.085 51.935 52.037 -0.028 0.000 0.777 66 A CB 0.224 19.207 19.000 -0.028 0.000 1.013 66 A HN 0.339 nan 8.150 nan 0.000 0.493 67 E N 0.405 120.597 120.200 -0.014 0.000 2.243 67 E HA 0.189 4.523 4.350 -0.027 0.000 0.260 67 E C 0.042 176.639 176.600 -0.005 0.000 0.985 67 E CA -0.757 55.639 56.400 -0.007 0.000 0.858 67 E CB 0.707 30.404 29.700 -0.005 0.000 1.210 67 E HN 0.630 nan 8.360 nan 0.000 0.411 68 D N 0.970 121.369 120.400 -0.002 0.000 2.158 68 D HA -0.160 4.463 4.640 -0.027 0.000 0.197 68 D C 1.405 177.705 176.300 -0.000 0.000 0.995 68 D CA 1.629 55.629 54.000 -0.001 0.000 0.846 68 D CB -0.027 40.773 40.800 0.001 0.000 0.941 68 D HN 0.485 nan 8.370 nan 0.000 0.456 69 A N 0.773 123.593 122.820 -0.001 0.000 2.172 69 A HA -0.122 4.182 4.320 -0.027 0.000 0.216 69 A C 1.394 178.977 177.584 -0.001 0.000 1.154 69 A CA 0.935 52.972 52.037 -0.000 0.000 0.701 69 A CB -0.042 18.958 19.000 0.000 0.000 0.789 69 A HN 0.012 nan 8.150 nan 0.000 0.465 70 D N 0.223 120.622 120.400 -0.003 0.000 2.349 70 D HA -0.064 4.560 4.640 -0.027 0.000 0.224 70 D C 1.792 178.094 176.300 0.003 0.000 1.029 70 D CA 0.851 54.849 54.000 -0.003 0.000 0.879 70 D CB -0.114 40.679 40.800 -0.011 0.000 0.906 70 D HN 0.871 nan 8.370 nan 0.000 0.528 71 E N 0.554 120.757 120.200 0.004 0.000 2.077 71 E HA -0.183 4.151 4.350 -0.027 0.000 0.193 71 E C 1.874 178.484 176.600 0.017 0.000 0.989 71 E CA 1.153 57.558 56.400 0.008 0.000 0.800 71 E CB -0.272 29.432 29.700 0.006 0.000 0.746 71 E HN -0.037 nan 8.360 nan 0.000 0.452 72 S N 0.374 116.084 115.700 0.016 0.000 2.383 72 S HA -0.148 4.306 4.470 -0.027 0.000 0.229 72 S C 1.946 176.576 174.600 0.049 0.000 1.030 72 S CA 1.073 59.288 58.200 0.027 0.000 1.002 72 S CB -0.352 62.855 63.200 0.011 0.000 0.829 72 S HN 0.372 nan 8.310 nan 0.000 0.467 73 L N 1.616 122.860 121.223 0.035 0.000 2.017 73 L HA 0.061 4.384 4.340 -0.027 0.000 0.208 73 L C 2.095 179.016 176.870 0.084 0.000 1.073 73 L CA 1.716 56.592 54.840 0.059 0.000 0.745 73 L CB -0.737 41.340 42.059 0.028 0.000 0.894 73 L HN 0.384 nan 8.230 nan 0.000 0.432 74 L N -0.639 120.610 121.223 0.043 0.000 2.017 74 L HA -0.133 4.191 4.340 -0.027 0.000 0.208 74 L C 2.539 179.426 176.870 0.029 0.000 1.073 74 L CA 1.360 56.216 54.840 0.025 0.000 0.745 74 L CB -1.462 40.600 42.059 0.006 0.000 0.894 74 L HN 0.471 nan 8.230 nan 0.000 0.432 75 G N -1.485 107.338 108.800 0.040 0.000 2.432 75 G HA2 -0.325 3.618 3.960 -0.027 0.000 0.219 75 G HA3 -0.325 3.618 3.960 -0.027 0.000 0.219 75 G C 1.337 176.264 174.900 0.044 0.000 1.135 75 G CA 0.882 46.002 45.100 0.033 0.000 0.767 75 G HN 0.406 nan 8.290 nan 0.000 0.550 76 H N 0.598 119.658 119.070 -0.015 0.000 2.387 76 H HA 0.045 4.585 4.556 -0.027 0.000 0.299 76 H C 2.515 177.814 175.328 -0.048 0.000 1.099 76 H CA 1.349 57.383 56.048 -0.022 0.000 1.315 76 H CB -0.189 29.572 29.762 -0.001 0.000 1.380 76 H HN 0.291 nan 8.280 nan 0.000 0.513 77 L N -0.642 120.557 121.223 -0.039 0.000 2.042 77 L HA -0.228 4.096 4.340 -0.027 0.000 0.210 77 L C 2.530 179.308 176.870 -0.154 0.000 1.076 77 L CA 1.614 56.391 54.840 -0.106 0.000 0.749 77 L CB -0.456 41.578 42.059 -0.043 0.000 0.893 77 L HN 0.393 nan 8.230 nan 0.000 0.432 78 M N -0.881 118.657 119.600 -0.103 0.000 2.175 78 M HA -0.156 4.307 4.480 -0.027 0.000 0.264 78 M C 2.264 178.494 176.300 -0.116 0.000 1.063 78 M CA 1.313 56.562 55.300 -0.084 0.000 1.119 78 M CB -0.234 32.346 32.600 -0.034 0.000 1.377 78 M HN 0.181 nan 8.290 nan 0.000 0.415 79 I N -0.088 120.387 120.570 -0.158 0.000 2.252 79 I HA -0.174 3.980 4.170 -0.027 0.000 0.245 79 I C 2.449 178.382 176.117 -0.307 0.000 1.102 79 I CA 1.239 62.432 61.300 -0.179 0.000 1.385 79 I CB -1.042 36.870 38.000 -0.146 0.000 1.064 79 I HN 0.098 nan 8.210 nan 0.000 0.414 80 V N 1.299 120.915 119.914 -0.497 0.000 2.343 80 V HA -0.206 3.898 4.120 -0.027 0.000 0.247 80 V C 2.699 178.514 176.094 -0.465 0.000 1.051 80 V CA 2.038 63.915 62.300 -0.704 0.000 1.036 80 V CB -1.434 29.864 31.823 -0.874 0.000 0.654 80 V HN 0.505 nan 8.190 nan 0.000 0.451 81 G N -0.311 108.340 108.800 -0.248 0.000 2.440 81 G HA2 -0.335 3.608 3.960 -0.027 0.000 0.218 81 G HA3 -0.335 3.608 3.960 -0.027 0.000 0.218 81 G C 1.625 176.444 174.900 -0.136 0.000 1.154 81 G CA 1.159 46.214 45.100 -0.074 0.000 0.767 81 G HN 0.518 nan 8.290 nan 0.000 0.552 82 K N 0.654 120.966 120.400 -0.147 0.000 2.032 82 K HA -0.131 4.172 4.320 -0.027 0.000 0.209 82 K C 2.445 178.978 176.600 -0.112 0.000 1.048 82 K CA 1.555 57.789 56.287 -0.089 0.000 0.927 82 K CB -0.219 32.283 32.500 0.005 0.000 0.712 82 K HN 0.247 nan 8.250 nan 0.000 0.441 83 K N -0.024 120.279 120.400 -0.162 0.000 2.057 83 K HA -0.103 4.201 4.320 -0.027 0.000 0.207 83 K C 2.214 178.726 176.600 -0.147 0.000 1.049 83 K CA 1.265 57.469 56.287 -0.139 0.000 0.931 83 K CB -0.155 32.232 32.500 -0.188 0.000 0.714 83 K HN 0.244 nan 8.250 nan 0.000 0.440 84 A N 1.508 124.178 122.820 -0.251 0.000 1.898 84 A HA -0.077 4.227 4.320 -0.027 0.000 0.216 84 A C 2.377 179.804 177.584 -0.262 0.000 1.181 84 A CA 1.701 53.535 52.037 -0.339 0.000 0.620 84 A CB -0.658 17.946 19.000 -0.661 0.000 0.819 84 A HN 0.321 nan 8.150 nan 0.000 0.442 85 A N -0.017 122.728 122.820 -0.124 0.000 1.908 85 A HA 0.123 4.426 4.320 -0.027 0.000 0.218 85 A C 2.499 180.059 177.584 -0.040 0.000 1.181 85 A CA 2.191 54.170 52.037 -0.096 0.000 0.627 85 A CB -1.007 17.660 19.000 -0.555 0.000 0.818 85 A HN 1.052 nan 8.150 nan 0.000 0.445 86 A N -0.119 122.683 122.820 -0.029 0.000 1.930 86 A HA -0.168 4.136 4.320 -0.027 0.000 0.217 86 A C 1.821 179.410 177.584 0.010 0.000 1.175 86 A CA 2.089 54.141 52.037 0.025 0.000 0.627 86 A CB -0.670 18.349 19.000 0.032 0.000 0.815 86 A HN 0.563 nan 8.150 nan 0.000 0.443 87 D N -0.295 120.093 120.400 -0.020 0.000 2.218 87 D HA -0.076 4.548 4.640 -0.027 0.000 0.204 87 D C 1.432 177.725 176.300 -0.012 0.000 0.976 87 D CA 0.850 54.842 54.000 -0.015 0.000 0.853 87 D CB -0.194 40.593 40.800 -0.021 0.000 0.939 87 D HN 0.425 nan 8.370 nan 0.000 0.481 88 L N -1.015 120.195 121.223 -0.022 0.000 2.591 88 L HA 0.307 4.630 4.340 -0.027 0.000 0.228 88 L C 1.510 178.411 176.870 0.051 0.000 1.133 88 L CA 0.334 55.184 54.840 0.018 0.000 0.880 88 L CB 0.016 42.088 42.059 0.023 0.000 1.033 88 L HN 0.274 nan 8.230 nan 0.000 0.450 89 G N 0.492 109.320 108.800 0.047 0.000 2.136 89 G HA2 -0.274 3.670 3.960 -0.027 0.000 0.242 89 G HA3 -0.274 3.670 3.960 -0.027 0.000 0.242 89 G C 0.357 175.307 174.900 0.083 0.000 0.989 89 G CA -0.301 44.835 45.100 0.059 0.000 0.682 89 G HN 0.269 nan 8.290 nan 0.000 0.522 90 L N 0.200 121.489 121.223 0.111 0.000 2.650 90 L HA 0.171 4.495 4.340 -0.027 0.000 0.239 90 L C 1.979 178.956 176.870 0.177 0.000 1.412 90 L CA 0.077 55.018 54.840 0.168 0.000 1.219 90 L CB -0.268 41.932 42.059 0.234 0.000 1.534 90 L HN 0.240 nan 8.230 nan 0.000 0.430 91 K N 0.214 120.678 120.400 0.107 0.000 2.283 91 K HA -0.119 4.184 4.320 -0.027 0.000 0.202 91 K C 1.462 178.093 176.600 0.051 0.000 1.048 91 K CA 1.061 57.394 56.287 0.077 0.000 0.948 91 K CB 0.089 32.618 32.500 0.049 0.000 0.742 91 K HN 0.365 nan 8.250 nan 0.000 0.458 92 K N 0.049 120.479 120.400 0.050 0.000 2.374 92 K HA 0.108 4.412 4.320 -0.027 0.000 0.196 92 K C 0.380 176.970 176.600 -0.017 0.000 1.023 92 K CA 0.159 56.454 56.287 0.013 0.000 1.103 92 K CB 1.019 33.528 32.500 0.016 0.000 0.848 92 K HN 0.273 nan 8.250 nan 0.000 0.528 93 G N 0.776 109.579 108.800 0.005 0.000 2.422 93 G HA2 -0.097 3.846 3.960 -0.027 0.000 0.607 93 G HA3 -0.097 3.846 3.960 -0.027 0.000 0.607 93 G C -1.531 173.373 174.900 0.006 0.000 1.270 93 G CA -0.719 44.279 45.100 -0.169 0.000 0.992 93 G HN 0.186 nan 8.290 nan 0.000 0.499 94 Y N -3.081 117.207 120.300 -0.020 0.000 2.774 94 Y HA 0.850 5.381 4.550 -0.031 0.000 0.346 94 Y C -0.634 175.238 175.900 -0.047 0.000 1.222 94 Y CA -1.022 57.059 58.100 -0.032 0.000 1.088 94 Y CB 1.028 39.471 38.460 -0.029 0.000 1.354 94 Y HN 0.864 nan 8.280 nan 0.000 0.455 95 R N 1.900 122.492 120.500 0.154 0.000 2.534 95 R HA 0.748 5.071 4.340 -0.027 0.000 0.301 95 R C -1.695 174.641 176.300 0.060 0.000 0.961 95 R CA -0.794 55.349 56.100 0.070 0.000 0.871 95 R CB 1.554 31.870 30.300 0.028 0.000 1.170 95 R HN 0.911 nan 8.270 nan 0.000 0.446 96 M N 4.006 123.640 119.600 0.056 0.000 2.336 96 M HA 0.438 4.901 4.480 -0.027 0.000 0.342 96 M C -1.125 175.174 176.300 -0.001 0.000 1.128 96 M CA -0.976 54.328 55.300 0.007 0.000 1.016 96 M CB 2.205 34.819 32.600 0.023 0.000 1.665 96 M HN 0.275 nan 8.290 nan 0.000 0.445 97 V N 3.468 123.380 119.914 -0.003 0.000 2.686 97 V HA 0.566 4.670 4.120 -0.027 0.000 0.306 97 V C -0.811 175.303 176.094 0.033 0.000 1.065 97 V CA -0.820 61.476 62.300 -0.007 0.000 0.894 97 V CB 2.330 34.102 31.823 -0.084 0.000 1.004 97 V HN 0.620 nan 8.190 nan 0.000 0.424 98 V N 3.798 123.702 119.914 -0.016 0.000 2.487 98 V HA 0.534 4.638 4.120 -0.027 0.000 0.298 98 V C -0.500 175.548 176.094 -0.076 0.000 1.028 98 V CA -0.779 61.487 62.300 -0.057 0.000 0.860 98 V CB 2.052 33.831 31.823 -0.073 0.000 0.991 98 V HN 0.864 nan 8.190 nan 0.000 0.427 99 N N 3.198 121.829 118.700 -0.114 0.000 2.456 99 N HA 0.487 5.210 4.740 -0.027 0.000 0.288 99 N C -0.557 174.882 175.510 -0.117 0.000 1.059 99 N CA -0.489 52.501 53.050 -0.101 0.000 0.946 99 N CB 2.121 40.564 38.487 -0.073 0.000 1.150 99 N HN 0.815 nan 8.380 nan 0.000 0.479 100 E N 0.979 121.137 120.200 -0.069 0.000 2.191 100 E HA 0.588 4.922 4.350 -0.027 0.000 0.263 100 E C 0.374 176.975 176.600 0.001 0.000 0.881 100 E CA -0.539 55.835 56.400 -0.044 0.000 0.757 100 E CB 0.749 30.438 29.700 -0.019 0.000 1.147 100 E HN 0.713 nan 8.360 nan 0.000 0.414 101 G N 2.797 111.621 108.800 0.039 0.000 2.692 101 G HA2 -0.303 3.641 3.960 -0.027 0.000 0.248 101 G HA3 -0.303 3.641 3.960 -0.027 0.000 0.248 101 G C 0.867 175.839 174.900 0.119 0.000 1.340 101 G CA -0.070 45.122 45.100 0.153 0.000 0.896 101 G HN 0.574 nan 8.290 nan 0.000 0.570 102 S N -0.239 115.539 115.700 0.131 0.000 2.348 102 S HA -0.091 4.362 4.470 -0.027 0.000 0.221 102 S C 1.897 176.528 174.600 0.051 0.000 1.033 102 S CA 1.955 60.213 58.200 0.096 0.000 1.010 102 S CB -0.349 62.899 63.200 0.080 0.000 0.891 102 S HN 0.644 nan 8.310 nan 0.000 0.442 103 D N 0.800 121.220 120.400 0.033 0.000 2.219 103 D HA 0.003 4.626 4.640 -0.027 0.000 0.205 103 D C 1.972 178.268 176.300 -0.006 0.000 0.970 103 D CA 0.908 54.913 54.000 0.009 0.000 0.851 103 D CB -0.613 40.188 40.800 0.001 0.000 0.943 103 D HN 0.465 nan 8.370 nan 0.000 0.488 104 G N -0.529 108.269 108.800 -0.003 0.000 2.534 104 G HA2 0.124 4.067 3.960 -0.027 0.000 0.217 104 G HA3 0.124 4.067 3.960 -0.027 0.000 0.217 104 G C 1.208 176.094 174.900 -0.024 0.000 1.128 104 G CA 0.659 45.744 45.100 -0.025 0.000 0.784 104 G HN 0.453 nan 8.290 nan 0.000 0.542 105 G N -0.902 107.900 108.800 0.002 0.000 2.137 105 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.237 105 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.237 105 G C 0.148 175.072 174.900 0.040 0.000 1.002 105 G CA 0.357 45.468 45.100 0.019 0.000 0.702 105 G HN 0.765 nan 8.290 nan 0.000 0.515 106 Q N 0.025 119.833 119.800 0.013 0.000 2.296 106 Q HA 0.622 4.945 4.340 -0.027 0.000 0.262 106 Q C 1.046 177.054 176.000 0.013 0.000 0.981 106 Q CA 0.425 56.206 55.803 -0.036 0.000 0.905 106 Q CB 0.645 29.237 28.738 -0.242 0.000 1.186 106 Q HN 0.191 nan 8.270 nan 0.000 0.399 107 S N 2.265 118.010 115.700 0.075 0.000 2.665 107 S HA 0.146 4.600 4.470 -0.027 0.000 0.240 107 S C -0.208 174.482 174.600 0.151 0.000 1.081 107 S CA -0.241 58.044 58.200 0.142 0.000 0.887 107 S CB 0.928 64.200 63.200 0.120 0.000 0.805 107 S HN 0.481 nan 8.310 nan 0.000 0.486 108 V N 2.841 122.796 119.914 0.069 0.000 2.383 108 V HA 0.307 4.411 4.120 -0.027 0.000 0.275 108 V C -0.981 175.172 176.094 0.097 0.000 1.036 108 V CA -0.411 61.918 62.300 0.047 0.000 0.889 108 V CB 0.414 32.067 31.823 -0.285 0.000 0.985 108 V HN 0.405 nan 8.190 nan 0.000 0.459 109 Y N 4.509 124.945 120.300 0.226 0.000 2.826 109 Y HA 0.354 4.888 4.550 -0.026 0.000 0.371 109 Y C 0.450 176.590 175.900 0.400 0.000 1.252 109 Y CA -0.037 58.222 58.100 0.266 0.000 1.813 109 Y CB -0.363 38.207 38.460 0.185 0.000 1.913 109 Y HN 0.731 nan 8.280 nan 0.000 0.447 110 H N -0.608 118.671 119.070 0.349 0.000 2.934 110 H HA 0.467 5.006 4.556 -0.028 0.000 0.340 110 H C -0.901 174.643 175.328 0.359 0.000 1.008 110 H CA -1.274 54.994 56.048 0.368 0.000 1.317 110 H CB 1.125 31.204 29.762 0.528 0.000 1.670 110 H HN 0.135 nan 8.280 nan 0.000 0.516 111 V N 3.759 123.773 119.914 0.168 0.000 2.617 111 V HA 0.188 4.292 4.120 -0.027 0.000 0.304 111 V C -0.258 175.995 176.094 0.265 0.000 1.040 111 V CA 0.279 62.659 62.300 0.133 0.000 1.149 111 V CB 0.072 31.877 31.823 -0.030 0.000 0.914 111 V HN 0.866 nan 8.190 nan 0.000 0.487 112 H N 4.011 123.075 119.070 -0.010 0.000 2.856 112 H HA 0.628 5.166 4.556 -0.029 0.000 0.355 112 H C -1.384 173.840 175.328 -0.174 0.000 1.079 112 H CA -1.473 54.475 56.048 -0.168 0.000 1.240 112 H CB 1.765 31.328 29.762 -0.331 0.000 1.701 112 H HN 0.746 nan 8.280 nan 0.000 0.527 113 L N 4.186 125.316 121.223 -0.154 0.000 2.264 113 L HA 0.265 4.588 4.340 -0.027 0.000 0.289 113 L C -0.248 176.488 176.870 -0.223 0.000 1.044 113 L CA -0.253 54.495 54.840 -0.154 0.000 0.807 113 L CB 0.425 42.409 42.059 -0.125 0.000 1.192 113 L HN 0.636 nan 8.230 nan 0.000 0.425 114 H N 4.408 123.400 119.070 -0.129 0.000 2.582 114 H HA 0.434 4.980 4.556 -0.017 0.000 0.345 114 H C -0.871 174.279 175.328 -0.296 0.000 1.104 114 H CA -0.448 55.520 56.048 -0.134 0.000 1.390 114 H CB 1.615 31.358 29.762 -0.032 0.000 1.461 114 H HN 0.383 nan 8.280 nan 0.000 0.551 115 V N 5.500 125.164 119.914 -0.417 0.000 2.483 115 V HA 0.231 4.334 4.120 -0.027 0.000 0.297 115 V C -0.443 175.372 176.094 -0.464 0.000 1.027 115 V CA -0.667 61.264 62.300 -0.615 0.000 0.855 115 V CB 1.547 32.596 31.823 -1.291 0.000 0.995 115 V HN 0.426 nan 8.190 nan 0.000 0.424 116 L N 4.360 125.443 121.223 -0.233 0.000 2.362 116 L HA 1.031 5.355 4.340 -0.027 0.000 0.275 116 L C 0.538 177.407 176.870 -0.001 0.000 0.998 116 L CA 0.189 54.935 54.840 -0.156 0.000 0.820 116 L CB 2.005 43.911 42.059 -0.256 0.000 1.270 116 L HN 0.827 nan 8.230 nan 0.000 0.415 117 G N -0.378 108.454 108.800 0.054 0.000 2.561 117 G HA2 0.519 4.463 3.960 -0.027 0.000 0.310 117 G HA3 0.519 4.463 3.960 -0.027 0.000 0.310 117 G C 0.137 175.094 174.900 0.095 0.000 1.292 117 G CA 0.102 45.264 45.100 0.103 0.000 0.811 117 G HN 0.953 nan 8.290 nan 0.000 0.482 118 G N -1.044 107.814 108.800 0.096 0.000 2.159 118 G HA2 0.020 3.964 3.960 -0.027 0.000 0.256 118 G HA3 0.020 3.964 3.960 -0.027 0.000 0.256 118 G C 0.318 175.252 174.900 0.056 0.000 0.977 118 G CA 1.603 46.749 45.100 0.078 0.000 0.652 118 G HN 1.601 nan 8.290 nan 0.000 0.531 119 R N -1.675 118.853 120.500 0.047 0.000 2.734 119 R HA 0.688 5.012 4.340 -0.027 0.000 0.271 119 R C -0.598 175.717 176.300 0.026 0.000 1.021 119 R CA -1.033 55.087 56.100 0.033 0.000 0.893 119 R CB 0.529 30.847 30.300 0.030 0.000 1.244 119 R HN 0.133 nan 8.270 nan 0.000 0.464 120 Q N 1.921 121.732 119.800 0.018 0.000 2.274 120 Q HA 0.151 4.475 4.340 -0.027 0.000 0.280 120 Q C -0.688 175.323 176.000 0.019 0.000 1.047 120 Q CA 0.422 56.233 55.803 0.012 0.000 0.907 120 Q CB 0.714 29.457 28.738 0.010 0.000 1.171 120 Q HN 0.496 nan 8.270 nan 0.000 0.381 121 M N 3.611 123.224 119.600 0.020 0.000 2.249 121 M HA 0.337 4.801 4.480 -0.027 0.000 0.351 121 M C -0.225 176.118 176.300 0.071 0.000 1.180 121 M CA -0.219 55.103 55.300 0.038 0.000 1.127 121 M CB 0.862 33.486 32.600 0.039 0.000 1.546 121 M HN 0.612 nan 8.290 nan 0.000 0.461 122 N N 0.952 119.709 118.700 0.095 0.000 2.502 122 N HA 0.459 5.183 4.740 -0.027 0.000 0.280 122 N C -1.309 174.365 175.510 0.274 0.000 1.223 122 N CA -0.309 52.822 53.050 0.135 0.000 0.966 122 N CB 2.111 40.643 38.487 0.075 0.000 1.203 122 N HN 0.675 nan 8.380 nan 0.000 0.565 123 W N 1.705 122.987 121.300 -0.031 0.000 2.883 123 W HA 0.322 4.974 4.660 -0.014 0.000 0.335 123 W C -2.251 174.252 176.519 -0.026 0.000 1.083 123 W CA -1.367 55.960 57.345 -0.031 0.000 1.233 123 W CB 1.867 31.309 29.460 -0.030 0.000 1.412 123 W HN 0.379 nan 8.180 nan 0.000 0.490 124 P HA 0.146 nan 4.420 nan 0.000 0.273 124 P C -2.442 174.515 177.300 -0.573 0.000 1.250 124 P CA -0.829 61.763 63.100 -0.846 0.000 0.793 124 P CB 0.632 31.974 31.700 -0.596 0.000 1.011 125 P HA 0.176 nan 4.420 nan 0.000 0.214 125 P C -0.285 176.855 177.300 -0.266 0.000 1.826 125 P CA 0.444 63.328 63.100 -0.360 0.000 0.977 125 P CB -0.055 31.430 31.700 -0.357 0.000 1.930 126 G N 0.000 108.672 108.800 -0.213 0.000 5.446 126 G HA2 0.000 3.944 3.960 -0.027 0.000 0.244 126 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 126 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925