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 5rhn_1_A DATA FIRST_RESID 12 DATA SEQUENCE RPGGDTIFGK IIRKEIPAKI IFEDDQCLAF HDISPQAPTH FLVIPKKHIS DATA SEQUENCE QISAAEDADE SLLGHLMIVG KKCAADLGLK 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 0.000 176.305 176.300 0.008 0.000 0.893 12 R CA 0.000 56.100 56.100 0.000 0.000 0.921 12 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 13 P HA 0.640 nan 4.420 nan 0.000 0.274 13 P C 1.133 178.467 177.300 0.057 0.000 1.237 13 P CA 1.269 64.393 63.100 0.041 0.000 0.793 13 P CB 1.498 33.221 31.700 0.039 0.000 0.977 14 G N -0.034 108.833 108.800 0.112 0.000 2.162 14 G HA2 0.098 4.058 3.960 -0.000 0.000 0.260 14 G HA3 0.098 4.058 3.960 -0.000 0.000 0.260 14 G C 0.605 175.599 174.900 0.156 0.000 0.976 14 G CA 0.334 45.549 45.100 0.193 0.000 0.655 14 G HN 1.098 nan 8.290 nan 0.000 0.533 15 G N -0.855 107.939 108.800 -0.010 0.000 2.828 15 G HA2 0.004 3.964 3.960 -0.000 0.000 0.463 15 G HA3 0.004 3.964 3.960 -0.000 0.000 0.463 15 G C -0.517 174.266 174.900 -0.194 0.000 1.394 15 G CA 0.151 45.059 45.100 -0.320 0.000 0.862 15 G HN 0.802 nan 8.290 nan 0.000 0.540 16 D N 1.530 121.795 120.400 -0.224 0.000 2.683 16 D HA 0.451 5.091 4.640 -0.000 0.000 0.309 16 D C 0.860 177.118 176.300 -0.069 0.000 1.238 16 D CA 0.744 54.684 54.000 -0.100 0.000 0.936 16 D CB 0.503 41.265 40.800 -0.064 0.000 1.001 16 D HN 0.795 nan 8.370 nan 0.000 0.505 17 T N -3.389 111.132 114.554 -0.055 0.000 2.742 17 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 17 T C 1.609 176.265 174.700 -0.072 0.000 1.025 17 T CA -0.651 61.423 62.100 -0.044 0.000 1.020 17 T CB 0.997 69.868 68.868 0.005 0.000 1.317 17 T HN -0.062 nan 8.240 nan 0.000 0.538 18 I N -0.272 120.212 120.570 -0.144 0.000 2.226 18 I HA -0.085 4.084 4.170 -0.000 0.000 0.245 18 I C 2.062 178.196 176.117 0.027 0.000 1.100 18 I CA 1.478 62.714 61.300 -0.106 0.000 1.374 18 I CB -0.435 37.453 38.000 -0.188 0.000 1.057 18 I HN 0.453 nan 8.210 nan 0.000 0.413 19 F N 1.087 120.954 119.950 -0.139 0.000 2.216 19 F HA -0.056 4.470 4.527 -0.001 0.000 0.300 19 F C 2.516 178.145 175.800 -0.285 0.000 1.085 19 F CA 0.945 58.797 58.000 -0.247 0.000 1.326 19 F CB -1.841 36.948 39.000 -0.352 0.000 1.027 19 F HN 0.040 nan 8.300 nan 0.000 0.497 20 G N -0.087 108.697 108.800 -0.027 0.000 2.408 20 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 20 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 20 G C 1.817 176.697 174.900 -0.034 0.000 1.150 20 G CA 0.308 45.391 45.100 -0.029 0.000 0.776 20 G HN 0.257 nan 8.290 nan 0.000 0.542 21 K N -0.115 120.263 120.400 -0.037 0.000 2.211 21 K HA 0.104 4.424 4.320 -0.000 0.000 0.203 21 K C 2.325 178.880 176.600 -0.075 0.000 1.050 21 K CA 0.525 56.783 56.287 -0.047 0.000 0.945 21 K CB -0.121 32.352 32.500 -0.043 0.000 0.732 21 K HN 0.350 nan 8.250 nan 0.000 0.451 22 I N 0.788 121.294 120.570 -0.107 0.000 2.286 22 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 22 I C 2.233 178.250 176.117 -0.167 0.000 1.104 22 I CA 0.981 62.159 61.300 -0.204 0.000 1.397 22 I CB -0.195 37.560 38.000 -0.409 0.000 1.072 22 I HN 0.074 nan 8.210 nan 0.000 0.417 23 I N 0.741 121.242 120.570 -0.115 0.000 2.163 23 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 23 I C 2.311 178.402 176.117 -0.044 0.000 1.085 23 I CA 1.580 62.844 61.300 -0.060 0.000 1.347 23 I CB -0.307 37.689 38.000 -0.007 0.000 1.044 23 I HN 0.133 nan 8.210 nan 0.000 0.408 24 R N 0.775 121.252 120.500 -0.039 0.000 2.323 24 R HA -0.036 4.304 4.340 -0.000 0.000 0.198 24 R C 0.355 176.630 176.300 -0.041 0.000 0.988 24 R CA 0.179 56.261 56.100 -0.030 0.000 1.041 24 R CB -0.040 30.247 30.300 -0.023 0.000 0.926 24 R HN 0.162 nan 8.270 nan 0.000 0.476 25 K N -0.483 119.880 120.400 -0.061 0.000 3.281 25 K HA -0.232 4.088 4.320 -0.000 0.000 0.295 25 K C 0.313 176.880 176.600 -0.055 0.000 1.233 25 K CA 1.111 57.359 56.287 -0.064 0.000 0.866 25 K CB -1.250 31.219 32.500 -0.052 0.000 1.265 25 K HN 0.380 nan 8.250 nan 0.000 0.482 26 E N 0.009 120.177 120.200 -0.053 0.000 2.072 26 E HA -0.047 4.302 4.350 -0.000 0.000 0.190 26 E C 0.961 177.533 176.600 -0.048 0.000 0.982 26 E CA 1.344 57.718 56.400 -0.044 0.000 0.803 26 E CB -0.004 29.673 29.700 -0.038 0.000 0.755 26 E HN 0.630 nan 8.360 nan 0.000 0.453 27 I N -1.096 119.436 120.570 -0.063 0.000 2.530 27 I HA 0.462 4.632 4.170 -0.000 0.000 0.297 27 I C -2.601 173.464 176.117 -0.087 0.000 1.011 27 I CA -2.935 58.327 61.300 -0.064 0.000 1.107 27 I CB 1.765 39.730 38.000 -0.059 0.000 1.285 27 I HN -0.272 nan 8.210 nan 0.000 0.436 28 P HA 0.488 nan 4.420 nan 0.000 0.274 28 P C -0.936 176.300 177.300 -0.107 0.000 1.237 28 P CA -0.174 62.880 63.100 -0.078 0.000 0.793 28 P CB 1.547 33.219 31.700 -0.046 0.000 0.977 29 A N 1.454 124.206 122.820 -0.113 0.000 2.604 29 A HA 0.512 4.832 4.320 -0.000 0.000 0.295 29 A C -1.155 176.414 177.584 -0.025 0.000 1.067 29 A CA -0.830 51.132 52.037 -0.125 0.000 0.683 29 A CB 1.140 19.906 19.000 -0.390 0.000 1.281 29 A HN 0.316 nan 8.150 nan 0.000 0.407 30 K N 1.794 122.239 120.400 0.075 0.000 2.127 30 K HA 0.416 4.736 4.320 -0.000 0.000 0.261 30 K C -0.566 176.119 176.600 0.142 0.000 1.129 30 K CA 0.319 56.688 56.287 0.137 0.000 0.993 30 K CB -0.362 32.296 32.500 0.263 0.000 1.410 30 K HN 0.537 nan 8.250 nan 0.000 0.380 31 I N 3.546 124.155 120.570 0.065 0.000 2.533 31 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 31 I C 1.115 177.245 176.117 0.022 0.000 1.109 31 I CA 0.148 61.479 61.300 0.052 0.000 1.412 31 I CB 0.607 38.610 38.000 0.005 0.000 1.396 31 I HN 0.550 nan 8.210 nan 0.000 0.543 32 I N 5.709 126.268 120.570 -0.018 0.000 3.172 32 I HA 0.148 4.317 4.170 -0.000 0.000 0.278 32 I C 0.100 176.245 176.117 0.046 0.000 1.174 32 I CA 0.476 61.734 61.300 -0.071 0.000 1.445 32 I CB 0.400 38.211 38.000 -0.316 0.000 1.175 32 I HN 0.408 nan 8.210 nan 0.000 0.447 33 F N 0.799 120.680 119.950 -0.113 0.000 2.665 33 F HA 0.498 5.025 4.527 -0.000 0.000 0.308 33 F C -1.229 174.553 175.800 -0.030 0.000 1.112 33 F CA -0.576 57.378 58.000 -0.077 0.000 0.972 33 F CB 1.590 40.525 39.000 -0.108 0.000 1.295 33 F HN -0.165 nan 8.300 nan 0.000 0.440 34 E N 3.817 123.578 120.200 -0.732 0.000 2.335 34 E HA 0.412 4.762 4.350 -0.000 0.000 0.280 34 E C -2.180 174.033 176.600 -0.645 0.000 0.918 34 E CA -0.635 55.510 56.400 -0.425 0.000 0.765 34 E CB 1.991 31.570 29.700 -0.202 0.000 1.218 34 E HN 0.693 nan 8.360 nan 0.000 0.425 35 D N 1.839 122.078 120.400 -0.268 0.000 2.781 35 D HA 0.139 4.778 4.640 -0.000 0.000 0.295 35 D C 0.601 176.897 176.300 -0.006 0.000 1.143 35 D CA -0.375 53.544 54.000 -0.135 0.000 1.076 35 D CB 0.138 40.983 40.800 0.076 0.000 1.444 35 D HN 0.417 nan 8.370 nan 0.000 0.567 36 D N -0.986 119.427 120.400 0.022 0.000 2.264 36 D HA -0.185 4.454 4.640 -0.000 0.000 0.208 36 D C 1.086 177.416 176.300 0.050 0.000 0.966 36 D CA 1.244 55.257 54.000 0.021 0.000 0.864 36 D CB -0.008 40.796 40.800 0.007 0.000 0.933 36 D HN 0.514 nan 8.370 nan 0.000 0.499 37 Q N -0.569 119.289 119.800 0.096 0.000 2.402 37 Q HA 0.198 4.538 4.340 -0.000 0.000 0.231 37 Q C 0.896 177.007 176.000 0.185 0.000 0.888 37 Q CA 0.544 56.417 55.803 0.117 0.000 0.938 37 Q CB 1.138 29.915 28.738 0.066 0.000 1.086 37 Q HN 0.541 nan 8.270 nan 0.000 0.543 38 C N -2.028 117.411 119.300 0.232 0.000 3.335 38 C HA 0.898 5.358 4.460 -0.000 0.000 0.356 38 C C -1.750 173.362 174.990 0.202 0.000 1.570 38 C CA -1.258 57.894 59.018 0.224 0.000 1.271 38 C CB 0.786 28.675 27.740 0.248 0.000 1.873 38 C HN 0.243 nan 8.230 nan 0.000 0.439 39 L N 0.813 122.153 121.223 0.195 0.000 2.466 39 L HA 0.859 5.198 4.340 -0.000 0.000 0.258 39 L C -0.518 176.476 176.870 0.206 0.000 0.973 39 L CA -0.202 54.751 54.840 0.189 0.000 0.826 39 L CB 1.907 44.057 42.059 0.151 0.000 1.372 39 L HN 1.510 nan 8.230 nan 0.000 0.409 40 A N 3.523 126.467 122.820 0.207 0.000 2.356 40 A HA 0.900 5.220 4.320 -0.000 0.000 0.310 40 A C -1.454 176.187 177.584 0.095 0.000 1.075 40 A CA -0.347 51.733 52.037 0.072 0.000 0.746 40 A CB 0.905 19.918 19.000 0.021 0.000 1.221 40 A HN 0.848 nan 8.150 nan 0.000 0.443 41 F N -0.937 118.946 119.950 -0.112 0.000 2.645 41 F HA 0.676 5.203 4.527 -0.000 0.000 0.310 41 F C -0.535 175.184 175.800 -0.135 0.000 1.102 41 F CA -1.083 56.823 58.000 -0.157 0.000 0.952 41 F CB 0.535 39.469 39.000 -0.109 0.000 1.326 41 F HN 0.593 nan 8.300 nan 0.000 0.456 42 H N 0.835 120.012 119.070 0.178 0.000 2.790 42 H HA 0.133 4.688 4.556 -0.001 0.000 0.358 42 H C -0.254 175.124 175.328 0.084 0.000 1.103 42 H CA 0.482 56.597 56.048 0.113 0.000 1.426 42 H CB 0.476 30.295 29.762 0.094 0.000 1.424 42 H HN 0.618 nan 8.280 nan 0.000 0.599 43 D N 2.106 122.541 120.400 0.058 0.000 2.372 43 D HA -0.057 4.582 4.640 -0.000 0.000 0.243 43 D C 1.084 177.396 176.300 0.021 0.000 1.121 43 D CA 0.033 53.972 54.000 -0.102 0.000 0.898 43 D CB 0.963 41.392 40.800 -0.619 0.000 1.202 43 D HN 0.541 nan 8.370 nan 0.000 0.428 44 I N 1.463 122.068 120.570 0.059 0.000 2.761 44 I HA -0.130 4.040 4.170 -0.000 0.000 0.261 44 I C 0.283 176.427 176.117 0.044 0.000 1.198 44 I CA 0.652 61.993 61.300 0.069 0.000 1.482 44 I CB 0.302 38.354 38.000 0.086 0.000 1.100 44 I HN 0.107 nan 8.210 nan 0.000 0.445 45 S N 3.532 119.248 115.700 0.026 0.000 2.130 45 S HA 0.359 4.829 4.470 -0.000 0.000 0.165 45 S C -2.419 172.219 174.600 0.064 0.000 1.677 45 S CA -1.027 57.203 58.200 0.050 0.000 1.227 45 S CB 0.570 63.810 63.200 0.067 0.000 1.115 45 S HN 0.158 nan 8.310 nan 0.000 0.452 46 P HA 0.111 nan 4.420 nan 0.000 0.268 46 P C -0.253 177.222 177.300 0.292 0.000 1.204 46 P CA -0.042 63.189 63.100 0.218 0.000 0.768 46 P CB 0.752 32.553 31.700 0.167 0.000 0.842 47 Q N 0.392 120.459 119.800 0.446 0.000 2.194 47 Q HA 0.449 4.789 4.340 -0.000 0.000 0.214 47 Q C 0.354 176.395 176.000 0.069 0.000 0.838 47 Q CA -0.041 55.862 55.803 0.166 0.000 0.972 47 Q CB 1.035 29.822 28.738 0.082 0.000 1.131 47 Q HN 0.607 nan 8.270 nan 0.000 0.498 48 A N 0.145 123.027 122.820 0.104 0.000 2.610 48 A HA 0.569 4.889 4.320 -0.000 0.000 0.291 48 A C -2.307 175.344 177.584 0.111 0.000 1.086 48 A CA -1.052 51.025 52.037 0.066 0.000 0.677 48 A CB 0.774 19.781 19.000 0.011 0.000 1.278 48 A HN -0.191 nan 8.150 nan 0.000 0.414 49 P HA -0.078 nan 4.420 nan 0.000 0.216 49 P C 0.496 177.872 177.300 0.127 0.000 1.154 49 P CA 1.759 64.913 63.100 0.090 0.000 0.865 49 P CB 0.201 31.943 31.700 0.070 0.000 0.789 50 T N -0.741 113.909 114.554 0.160 0.000 2.786 50 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 50 T C -0.974 173.907 174.700 0.301 0.000 0.992 50 T CA -0.383 61.865 62.100 0.247 0.000 0.954 50 T CB 0.429 69.441 68.868 0.240 0.000 0.934 50 T HN 0.088 nan 8.240 nan 0.000 0.440 51 H N 3.837 123.056 119.070 0.247 0.000 3.181 51 H HA 0.502 5.058 4.556 -0.000 0.000 0.331 51 H C -1.425 174.042 175.328 0.231 0.000 0.988 51 H CA -1.072 55.067 56.048 0.152 0.000 1.449 51 H CB 0.596 30.431 29.762 0.122 0.000 1.749 51 H HN 0.603 nan 8.280 nan 0.000 0.501 52 F N 3.285 123.356 119.950 0.203 0.000 2.640 52 F HA 0.700 5.227 4.527 -0.001 0.000 0.324 52 F C -2.050 173.629 175.800 -0.202 0.000 1.077 52 F CA -1.296 56.633 58.000 -0.120 0.000 0.965 52 F CB 1.307 40.130 39.000 -0.295 0.000 1.351 52 F HN 0.205 nan 8.300 nan 0.000 0.487 53 L N 1.961 122.993 121.223 -0.320 0.000 2.342 53 L HA 0.794 5.133 4.340 -0.000 0.000 0.271 53 L C -1.133 175.476 176.870 -0.435 0.000 1.008 53 L CA -1.368 53.138 54.840 -0.556 0.000 0.818 53 L CB 2.106 43.567 42.059 -0.997 0.000 1.296 53 L HN 0.543 nan 8.230 nan 0.000 0.427 54 V N 3.756 123.512 119.914 -0.263 0.000 2.407 54 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 54 V C -0.221 175.833 176.094 -0.067 0.000 1.018 54 V CA -0.457 61.779 62.300 -0.107 0.000 0.842 54 V CB 1.794 33.597 31.823 -0.033 0.000 0.996 54 V HN 0.617 nan 8.190 nan 0.000 0.426 55 I N 3.647 124.215 120.570 -0.002 0.000 2.689 55 I HA 0.816 4.986 4.170 -0.000 0.000 0.299 55 I C -2.780 173.462 176.117 0.208 0.000 1.059 55 I CA -2.610 58.763 61.300 0.122 0.000 1.055 55 I CB 3.099 41.136 38.000 0.063 0.000 1.243 55 I HN 0.360 nan 8.210 nan 0.000 0.425 56 P HA 0.295 nan 4.420 nan 0.000 0.281 56 P C -0.594 176.904 177.300 0.330 0.000 1.249 56 P CA -0.493 62.753 63.100 0.244 0.000 0.810 56 P CB 1.813 33.611 31.700 0.164 0.000 1.008 57 K N 0.540 121.079 120.400 0.231 0.000 2.155 57 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 57 K C 1.155 177.895 176.600 0.234 0.000 1.052 57 K CA 0.928 57.346 56.287 0.218 0.000 0.948 57 K CB -0.026 32.555 32.500 0.136 0.000 0.728 57 K HN 0.394 nan 8.250 nan 0.000 0.448 58 K N 1.723 122.224 120.400 0.169 0.000 2.350 58 K HA -0.044 4.276 4.320 -0.000 0.000 0.279 58 K C -0.725 175.933 176.600 0.096 0.000 1.027 58 K CA -0.091 56.270 56.287 0.123 0.000 0.969 58 K CB 0.483 33.023 32.500 0.067 0.000 0.954 58 K HN 0.097 nan 8.250 nan 0.000 0.474 59 H N 6.147 125.219 119.070 0.003 0.000 2.934 59 H HA 0.194 4.750 4.556 -0.000 0.000 0.273 59 H C -0.868 174.385 175.328 -0.125 0.000 1.121 59 H CA -0.322 55.655 56.048 -0.119 0.000 1.451 59 H CB 0.220 30.001 29.762 0.032 0.000 1.469 59 H HN 0.475 nan 8.280 nan 0.000 0.476 60 I N 4.828 125.036 120.570 -0.604 0.000 2.410 60 I HA -0.027 4.143 4.170 -0.000 0.000 0.286 60 I C 1.462 177.259 176.117 -0.534 0.000 1.009 60 I CA -0.390 60.651 61.300 -0.432 0.000 1.111 60 I CB 2.063 39.939 38.000 -0.207 0.000 1.262 60 I HN 0.606 nan 8.210 nan 0.000 0.443 61 S N 4.546 119.968 115.700 -0.464 0.000 2.383 61 S HA -0.093 4.376 4.470 -0.000 0.000 0.227 61 S C 0.542 175.167 174.600 0.041 0.000 1.026 61 S CA 0.577 58.685 58.200 -0.153 0.000 0.981 61 S CB -0.167 63.048 63.200 0.026 0.000 0.818 61 S HN 0.774 nan 8.310 nan 0.000 0.472 62 Q N -1.636 118.167 119.800 0.004 0.000 2.575 62 Q HA 0.523 4.863 4.340 -0.000 0.000 0.290 62 Q C -0.001 175.991 176.000 -0.013 0.000 0.963 62 Q CA -0.853 54.959 55.803 0.016 0.000 0.783 62 Q CB 0.666 29.463 28.738 0.099 0.000 1.467 62 Q HN 0.016 nan 8.270 nan 0.000 0.402 63 I N 1.924 122.481 120.570 -0.021 0.000 2.335 63 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 63 I C 2.276 178.389 176.117 -0.007 0.000 1.129 63 I CA 2.465 63.754 61.300 -0.019 0.000 1.402 63 I CB -0.030 37.955 38.000 -0.025 0.000 1.069 63 I HN 0.840 nan 8.210 nan 0.000 0.424 64 S N 0.022 115.726 115.700 0.005 0.000 2.474 64 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 64 S C 1.847 176.451 174.600 0.006 0.000 0.997 64 S CA 0.645 58.852 58.200 0.010 0.000 0.949 64 S CB -0.453 62.761 63.200 0.024 0.000 0.766 64 S HN 0.382 nan 8.310 nan 0.000 0.517 65 A N 0.536 123.357 122.820 0.000 0.000 2.387 65 A HA 0.769 5.089 4.320 -0.000 0.000 0.234 65 A C 0.956 178.526 177.584 -0.023 0.000 1.253 65 A CA 0.102 52.133 52.037 -0.010 0.000 0.894 65 A CB -0.446 18.545 19.000 -0.016 0.000 0.963 65 A HN 0.717 nan 8.150 nan 0.000 0.508 66 A N 0.503 123.311 122.820 -0.020 0.000 2.401 66 A HA 0.517 4.836 4.320 -0.000 0.000 0.259 66 A C 0.077 177.654 177.584 -0.011 0.000 1.103 66 A CA -0.271 51.753 52.037 -0.021 0.000 0.789 66 A CB 0.116 19.107 19.000 -0.016 0.000 1.035 66 A HN 0.551 nan 8.150 nan 0.000 0.491 67 E N 0.908 121.102 120.200 -0.010 0.000 2.280 67 E HA 0.158 4.507 4.350 -0.000 0.000 0.264 67 E C -0.169 176.431 176.600 -0.001 0.000 1.064 67 E CA -0.778 55.620 56.400 -0.004 0.000 0.900 67 E CB 0.712 30.410 29.700 -0.004 0.000 1.123 67 E HN 0.649 nan 8.360 nan 0.000 0.418 68 D N 0.992 121.393 120.400 0.001 0.000 2.182 68 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 68 D C 1.570 177.872 176.300 0.004 0.000 0.986 68 D CA 1.253 55.255 54.000 0.003 0.000 0.847 68 D CB -0.181 40.621 40.800 0.003 0.000 0.942 68 D HN 0.484 nan 8.370 nan 0.000 0.467 69 A N 0.704 123.526 122.820 0.003 0.000 2.119 69 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 69 A C 1.487 179.075 177.584 0.006 0.000 1.153 69 A CA 0.965 53.004 52.037 0.004 0.000 0.692 69 A CB -0.046 18.956 19.000 0.003 0.000 0.799 69 A HN -0.010 nan 8.150 nan 0.000 0.458 70 D N -0.453 119.950 120.400 0.005 0.000 2.363 70 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 70 D C 1.538 177.848 176.300 0.015 0.000 1.020 70 D CA 0.419 54.424 54.000 0.008 0.000 0.892 70 D CB -0.055 40.745 40.800 0.002 0.000 0.900 70 D HN 0.696 nan 8.370 nan 0.000 0.531 71 E N 0.498 120.707 120.200 0.014 0.000 2.065 71 E HA -0.186 4.164 4.350 -0.000 0.000 0.201 71 E C 1.732 178.349 176.600 0.029 0.000 1.016 71 E CA 1.306 57.717 56.400 0.018 0.000 0.818 71 E CB 0.233 29.941 29.700 0.014 0.000 0.749 71 E HN 0.007 nan 8.360 nan 0.000 0.453 72 S N 0.226 115.943 115.700 0.027 0.000 2.383 72 S HA -0.136 4.333 4.470 -0.000 0.000 0.227 72 S C 1.788 176.427 174.600 0.065 0.000 1.026 72 S CA 0.867 59.089 58.200 0.037 0.000 0.981 72 S CB -0.251 62.957 63.200 0.014 0.000 0.818 72 S HN 0.265 nan 8.310 nan 0.000 0.472 73 L N 1.987 123.242 121.223 0.054 0.000 2.046 73 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 73 L C 1.897 178.834 176.870 0.113 0.000 1.077 73 L CA 1.620 56.512 54.840 0.087 0.000 0.747 73 L CB -0.654 41.439 42.059 0.057 0.000 0.896 73 L HN 0.266 nan 8.230 nan 0.000 0.432 74 L N -0.577 120.687 121.223 0.069 0.000 2.083 74 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 74 L C 2.499 179.405 176.870 0.059 0.000 1.083 74 L CA 1.257 56.129 54.840 0.054 0.000 0.752 74 L CB -1.367 40.710 42.059 0.030 0.000 0.899 74 L HN 0.483 nan 8.230 nan 0.000 0.433 75 G N -1.954 106.887 108.800 0.069 0.000 2.448 75 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 75 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 75 G C 1.485 176.437 174.900 0.087 0.000 1.135 75 G CA 0.311 45.450 45.100 0.064 0.000 0.784 75 G HN 0.432 nan 8.290 nan 0.000 0.543 76 H N 0.417 119.498 119.070 0.019 0.000 2.389 76 H HA 0.062 4.618 4.556 -0.001 0.000 0.299 76 H C 2.492 177.829 175.328 0.016 0.000 1.081 76 H CA 0.838 56.900 56.048 0.022 0.000 1.345 76 H CB 0.087 29.873 29.762 0.040 0.000 1.393 76 H HN 0.283 nan 8.280 nan 0.000 0.520 77 L N 0.065 121.294 121.223 0.010 0.000 2.083 77 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 77 L C 2.744 179.565 176.870 -0.083 0.000 1.083 77 L CA 1.036 55.852 54.840 -0.041 0.000 0.752 77 L CB -0.333 41.737 42.059 0.019 0.000 0.899 77 L HN 0.321 nan 8.230 nan 0.000 0.433 78 M N -0.920 118.650 119.600 -0.050 0.000 2.200 78 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 78 M C 2.222 178.482 176.300 -0.066 0.000 1.066 78 M CA 1.249 56.526 55.300 -0.039 0.000 1.127 78 M CB -0.198 32.401 32.600 -0.001 0.000 1.379 78 M HN 0.144 nan 8.290 nan 0.000 0.420 79 I N 0.034 120.545 120.570 -0.099 0.000 2.252 79 I HA -0.168 4.001 4.170 -0.000 0.000 0.245 79 I C 2.425 178.408 176.117 -0.223 0.000 1.102 79 I CA 1.293 62.521 61.300 -0.120 0.000 1.385 79 I CB -0.985 36.964 38.000 -0.085 0.000 1.064 79 I HN 0.105 nan 8.210 nan 0.000 0.414 80 V N 1.145 120.847 119.914 -0.353 0.000 2.427 80 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 80 V C 2.672 178.593 176.094 -0.288 0.000 1.051 80 V CA 1.878 63.896 62.300 -0.469 0.000 1.048 80 V CB -1.296 30.212 31.823 -0.524 0.000 0.666 80 V HN 0.489 nan 8.190 nan 0.000 0.456 81 G N -0.023 108.687 108.800 -0.149 0.000 2.422 81 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 81 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 81 G C 1.640 176.476 174.900 -0.107 0.000 1.146 81 G CA 1.093 46.164 45.100 -0.049 0.000 0.769 81 G HN 0.503 nan 8.290 nan 0.000 0.547 82 K N 0.836 121.171 120.400 -0.108 0.000 2.057 82 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 82 K C 2.311 178.856 176.600 -0.090 0.000 1.050 82 K CA 1.301 57.555 56.287 -0.056 0.000 0.935 82 K CB -0.255 32.270 32.500 0.041 0.000 0.715 82 K HN 0.240 nan 8.250 nan 0.000 0.439 83 K N 0.193 120.502 120.400 -0.151 0.000 2.103 83 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 83 K C 2.306 178.788 176.600 -0.197 0.000 1.052 83 K CA 1.395 57.576 56.287 -0.177 0.000 0.945 83 K CB -0.106 32.231 32.500 -0.270 0.000 0.722 83 K HN 0.193 nan 8.250 nan 0.000 0.443 84 C N 0.599 119.748 119.300 -0.251 0.000 2.446 84 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 84 C C 2.865 177.726 174.990 -0.215 0.000 1.275 84 C CA 0.742 59.575 59.018 -0.308 0.000 1.727 84 C CB -0.750 26.683 27.740 -0.512 0.000 2.010 84 C HN 0.535 nan 8.230 nan 0.000 0.486 85 A N 0.486 123.264 122.820 -0.070 0.000 1.972 85 A HA 0.053 4.372 4.320 -0.000 0.000 0.219 85 A C 2.302 179.854 177.584 -0.054 0.000 1.169 85 A CA 2.018 54.009 52.037 -0.078 0.000 0.635 85 A CB -0.662 18.027 19.000 -0.519 0.000 0.810 85 A HN 0.576 nan 8.150 nan 0.000 0.446 86 A N -0.040 122.749 122.820 -0.053 0.000 1.897 86 A HA -0.109 4.210 4.320 -0.000 0.000 0.215 86 A C 1.766 179.338 177.584 -0.021 0.000 1.181 86 A CA 1.704 53.737 52.037 -0.007 0.000 0.620 86 A CB -0.520 18.476 19.000 -0.006 0.000 0.821 86 A HN 0.410 nan 8.150 nan 0.000 0.443 87 D N 0.230 120.595 120.400 -0.058 0.000 2.149 87 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 87 D C 1.564 177.842 176.300 -0.038 0.000 0.990 87 D CA 0.984 54.953 54.000 -0.052 0.000 0.839 87 D CB -0.288 40.462 40.800 -0.082 0.000 0.948 87 D HN 0.443 nan 8.370 nan 0.000 0.460 88 L N -0.582 120.611 121.223 -0.050 0.000 2.627 88 L HA 0.178 4.518 4.340 -0.000 0.000 0.233 88 L C 1.231 178.119 176.870 0.029 0.000 1.144 88 L CA 0.265 55.100 54.840 -0.008 0.000 0.892 88 L CB -0.288 41.769 42.059 -0.003 0.000 1.039 88 L HN 0.099 nan 8.230 nan 0.000 0.442 89 G N 0.794 109.610 108.800 0.027 0.000 2.160 89 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 89 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 89 G C 0.209 175.148 174.900 0.065 0.000 1.022 89 G CA -0.290 44.834 45.100 0.041 0.000 0.741 89 G HN 0.300 nan 8.290 nan 0.000 0.508 90 L N 0.340 121.615 121.223 0.086 0.000 2.583 90 L HA 0.204 4.544 4.340 -0.000 0.000 0.239 90 L C 1.911 178.873 176.870 0.154 0.000 1.347 90 L CA -0.688 54.233 54.840 0.135 0.000 1.246 90 L CB 0.057 42.224 42.059 0.180 0.000 1.496 90 L HN 0.051 nan 8.230 nan 0.000 0.413 91 K N 0.656 121.114 120.400 0.096 0.000 2.097 91 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 91 K C 1.511 178.147 176.600 0.060 0.000 1.049 91 K CA 1.224 57.554 56.287 0.072 0.000 0.933 91 K CB 0.063 32.590 32.500 0.045 0.000 0.717 91 K HN 0.380 nan 8.250 nan 0.000 0.442 92 K N 0.378 120.813 120.400 0.058 0.000 2.525 92 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 92 K C 0.583 177.190 176.600 0.012 0.000 1.029 92 K CA 0.399 56.704 56.287 0.029 0.000 1.029 92 K CB 0.250 32.766 32.500 0.027 0.000 0.814 92 K HN 0.336 nan 8.250 nan 0.000 0.503 93 G N 0.138 108.968 108.800 0.051 0.000 2.384 93 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.668 93 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.668 93 G C -1.401 173.571 174.900 0.120 0.000 1.280 93 G CA -0.623 44.439 45.100 -0.064 0.000 0.992 93 G HN 0.178 nan 8.290 nan 0.000 0.512 94 Y N -3.156 117.133 120.300 -0.018 0.000 2.925 94 Y HA 0.866 5.416 4.550 -0.000 0.000 0.349 94 Y C -0.621 175.255 175.900 -0.041 0.000 1.342 94 Y CA -0.941 57.142 58.100 -0.029 0.000 1.093 94 Y CB 0.958 39.399 38.460 -0.032 0.000 1.571 94 Y HN 0.919 nan 8.280 nan 0.000 0.438 95 R N 1.573 122.183 120.500 0.184 0.000 2.575 95 R HA 0.740 5.080 4.340 -0.000 0.000 0.293 95 R C -1.890 174.462 176.300 0.088 0.000 0.983 95 R CA -0.761 55.391 56.100 0.086 0.000 0.887 95 R CB 1.716 32.041 30.300 0.040 0.000 1.184 95 R HN 0.892 nan 8.270 nan 0.000 0.445 96 M N 3.901 123.550 119.600 0.081 0.000 2.336 96 M HA 0.469 4.948 4.480 -0.000 0.000 0.342 96 M C -1.115 175.197 176.300 0.021 0.000 1.128 96 M CA -0.996 54.326 55.300 0.037 0.000 1.016 96 M CB 2.257 34.889 32.600 0.054 0.000 1.665 96 M HN 0.275 nan 8.290 nan 0.000 0.445 97 V N 3.333 123.260 119.914 0.022 0.000 2.760 97 V HA 0.565 4.684 4.120 -0.000 0.000 0.309 97 V C -0.892 175.242 176.094 0.067 0.000 1.077 97 V CA -0.801 61.507 62.300 0.013 0.000 0.910 97 V CB 2.410 34.187 31.823 -0.076 0.000 1.008 97 V HN 0.614 nan 8.190 nan 0.000 0.424 98 V N 3.962 123.883 119.914 0.013 0.000 2.487 98 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 98 V C -0.500 175.567 176.094 -0.046 0.000 1.028 98 V CA -0.786 61.501 62.300 -0.022 0.000 0.860 98 V CB 2.093 33.888 31.823 -0.047 0.000 0.991 98 V HN 0.858 nan 8.190 nan 0.000 0.427 99 N N 3.399 122.056 118.700 -0.073 0.000 2.438 99 N HA 0.452 5.192 4.740 -0.000 0.000 0.282 99 N C -0.560 174.891 175.510 -0.098 0.000 1.037 99 N CA -0.433 52.576 53.050 -0.068 0.000 0.942 99 N CB 2.124 40.596 38.487 -0.025 0.000 1.136 99 N HN 0.790 nan 8.380 nan 0.000 0.481 100 E N 1.243 121.407 120.200 -0.061 0.000 2.191 100 E HA 0.573 4.923 4.350 -0.000 0.000 0.263 100 E C 0.425 177.021 176.600 -0.007 0.000 0.881 100 E CA -0.529 55.844 56.400 -0.045 0.000 0.757 100 E CB 0.688 30.375 29.700 -0.022 0.000 1.147 100 E HN 0.717 nan 8.360 nan 0.000 0.414 101 G N 2.738 111.550 108.800 0.020 0.000 2.645 101 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.246 101 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.246 101 G C 0.930 175.887 174.900 0.095 0.000 1.322 101 G CA 0.079 45.250 45.100 0.119 0.000 0.898 101 G HN 0.783 nan 8.290 nan 0.000 0.573 102 S N -1.145 114.621 115.700 0.110 0.000 2.348 102 S HA -0.126 4.343 4.470 -0.000 0.000 0.221 102 S C 1.893 176.517 174.600 0.040 0.000 1.033 102 S CA 2.279 60.528 58.200 0.080 0.000 1.010 102 S CB -0.402 62.840 63.200 0.069 0.000 0.891 102 S HN 0.597 nan 8.310 nan 0.000 0.442 103 D N 0.365 120.780 120.400 0.026 0.000 2.219 103 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 103 D C 1.914 178.209 176.300 -0.008 0.000 0.970 103 D CA 1.077 55.080 54.000 0.005 0.000 0.851 103 D CB -0.734 40.065 40.800 -0.001 0.000 0.943 103 D HN 0.538 nan 8.370 nan 0.000 0.488 104 G N -0.682 108.114 108.800 -0.006 0.000 2.572 104 G HA2 0.183 4.142 3.960 -0.000 0.000 0.216 104 G HA3 0.183 4.142 3.960 -0.000 0.000 0.216 104 G C 1.193 176.079 174.900 -0.023 0.000 1.133 104 G CA 0.579 45.664 45.100 -0.024 0.000 0.791 104 G HN 0.439 nan 8.290 nan 0.000 0.538 105 G N -0.859 107.939 108.800 -0.003 0.000 2.130 105 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 105 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 105 G C 0.142 175.055 174.900 0.021 0.000 0.999 105 G CA 0.301 45.407 45.100 0.009 0.000 0.686 105 G HN 0.746 nan 8.290 nan 0.000 0.515 106 Q N 0.573 120.364 119.800 -0.016 0.000 2.286 106 Q HA 0.536 4.876 4.340 -0.000 0.000 0.267 106 Q C 1.466 177.419 176.000 -0.078 0.000 1.028 106 Q CA 0.577 56.324 55.803 -0.093 0.000 0.901 106 Q CB 0.449 29.000 28.738 -0.312 0.000 1.183 106 Q HN 0.610 nan 8.270 nan 0.000 0.392 107 S N 1.950 117.639 115.700 -0.017 0.000 2.554 107 S HA 0.192 4.662 4.470 -0.000 0.000 0.227 107 S C 0.122 174.730 174.600 0.012 0.000 1.050 107 S CA -0.339 57.886 58.200 0.042 0.000 0.927 107 S CB 0.692 63.926 63.200 0.056 0.000 0.859 107 S HN 0.335 nan 8.310 nan 0.000 0.494 108 V N 2.782 122.643 119.914 -0.088 0.000 2.378 108 V HA 0.407 4.527 4.120 -0.000 0.000 0.288 108 V C -1.169 174.869 176.094 -0.094 0.000 1.016 108 V CA -0.713 61.490 62.300 -0.161 0.000 0.840 108 V CB 0.608 32.059 31.823 -0.619 0.000 0.994 108 V HN 0.394 nan 8.190 nan 0.000 0.431 109 Y N 4.220 124.577 120.300 0.095 0.000 2.830 109 Y HA 0.351 4.901 4.550 -0.001 0.000 0.371 109 Y C 0.505 176.597 175.900 0.319 0.000 1.246 109 Y CA 0.048 58.256 58.100 0.180 0.000 1.890 109 Y CB -0.418 38.118 38.460 0.126 0.000 1.995 109 Y HN 0.744 nan 8.280 nan 0.000 0.430 110 H N -1.316 117.928 119.070 0.291 0.000 3.224 110 H HA 0.384 4.940 4.556 -0.000 0.000 0.331 110 H C -1.073 174.518 175.328 0.440 0.000 1.002 110 H CA -0.807 55.478 56.048 0.394 0.000 1.473 110 H CB 0.825 30.896 29.762 0.516 0.000 1.830 110 H HN 0.053 nan 8.280 nan 0.000 0.485 111 V N 6.885 126.932 119.914 0.222 0.000 2.678 111 V HA -0.029 4.091 4.120 -0.000 0.000 0.304 111 V C 0.291 176.607 176.094 0.370 0.000 1.086 111 V CA 1.084 63.489 62.300 0.174 0.000 1.246 111 V CB -0.663 31.171 31.823 0.018 0.000 0.861 111 V HN 0.802 nan 8.190 nan 0.000 0.491 112 H N 3.844 123.001 119.070 0.144 0.000 3.012 112 H HA 0.675 5.231 4.556 -0.000 0.000 0.367 112 H C -1.422 173.883 175.328 -0.038 0.000 1.211 112 H CA -1.420 54.652 56.048 0.041 0.000 1.139 112 H CB 2.013 31.786 29.762 0.018 0.000 1.838 112 H HN 0.487 nan 8.280 nan 0.000 0.550 113 L N 2.484 123.683 121.223 -0.040 0.000 2.333 113 L HA 0.336 4.676 4.340 -0.000 0.000 0.280 113 L C -0.639 176.156 176.870 -0.124 0.000 1.004 113 L CA -0.355 54.444 54.840 -0.069 0.000 0.820 113 L CB 1.157 43.179 42.059 -0.061 0.000 1.247 113 L HN 0.646 nan 8.230 nan 0.000 0.416 114 H N 4.461 123.489 119.070 -0.071 0.000 2.502 114 H HA 0.473 5.028 4.556 -0.001 0.000 0.327 114 H C -0.987 174.187 175.328 -0.256 0.000 1.099 114 H CA -0.511 55.486 56.048 -0.085 0.000 1.323 114 H CB 1.852 31.623 29.762 0.016 0.000 1.450 114 H HN 0.378 nan 8.280 nan 0.000 0.502 115 V N 6.023 125.711 119.914 -0.377 0.000 2.409 115 V HA 0.177 4.297 4.120 -0.000 0.000 0.290 115 V C -0.471 175.352 176.094 -0.451 0.000 1.017 115 V CA -0.623 61.327 62.300 -0.583 0.000 0.841 115 V CB 1.220 32.304 31.823 -1.232 0.000 1.003 115 V HN 0.419 nan 8.190 nan 0.000 0.426 116 L N 4.365 125.448 121.223 -0.235 0.000 2.329 116 L HA 1.029 5.369 4.340 -0.000 0.000 0.279 116 L C 0.627 177.492 176.870 -0.009 0.000 1.014 116 L CA 0.258 54.995 54.840 -0.171 0.000 0.814 116 L CB 1.875 43.761 42.059 -0.289 0.000 1.257 116 L HN 0.761 nan 8.230 nan 0.000 0.424 117 G N -0.561 108.265 108.800 0.044 0.000 2.619 117 G HA2 0.533 4.493 3.960 -0.000 0.000 0.305 117 G HA3 0.533 4.493 3.960 -0.000 0.000 0.305 117 G C 0.113 175.067 174.900 0.090 0.000 1.330 117 G CA 0.100 45.260 45.100 0.100 0.000 0.789 117 G HN 0.932 nan 8.290 nan 0.000 0.487 118 G N -1.150 107.704 108.800 0.090 0.000 2.194 118 G HA2 0.007 3.967 3.960 -0.000 0.000 0.236 118 G HA3 0.007 3.967 3.960 -0.000 0.000 0.236 118 G C 0.373 175.305 174.900 0.054 0.000 0.987 118 G CA 1.441 46.586 45.100 0.074 0.000 0.635 118 G HN 1.611 nan 8.290 nan 0.000 0.520 119 R N -1.235 119.293 120.500 0.047 0.000 2.752 119 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 119 R C -0.715 175.603 176.300 0.029 0.000 1.026 119 R CA -0.904 55.217 56.100 0.034 0.000 0.901 119 R CB 0.503 30.822 30.300 0.031 0.000 1.243 119 R HN 0.193 nan 8.270 nan 0.000 0.463 120 Q N 1.665 121.479 119.800 0.023 0.000 2.304 120 Q HA 0.261 4.600 4.340 -0.000 0.000 0.260 120 Q C -0.791 175.224 176.000 0.025 0.000 0.965 120 Q CA 0.034 55.848 55.803 0.019 0.000 0.898 120 Q CB 0.963 29.710 28.738 0.015 0.000 1.196 120 Q HN 0.514 nan 8.270 nan 0.000 0.402 121 M N 3.357 122.975 119.600 0.030 0.000 2.277 121 M HA 0.360 4.840 4.480 -0.000 0.000 0.350 121 M C -0.053 176.297 176.300 0.082 0.000 1.180 121 M CA -0.193 55.135 55.300 0.048 0.000 1.103 121 M CB 0.927 33.558 32.600 0.052 0.000 1.577 121 M HN 0.673 nan 8.290 nan 0.000 0.459 122 N N 0.610 119.369 118.700 0.098 0.000 2.491 122 N HA 0.442 5.182 4.740 -0.000 0.000 0.279 122 N C -1.429 174.244 175.510 0.273 0.000 1.236 122 N CA -0.277 52.856 53.050 0.139 0.000 0.982 122 N CB 1.985 40.518 38.487 0.077 0.000 1.194 122 N HN 0.615 nan 8.380 nan 0.000 0.582 123 W N 1.852 123.136 121.300 -0.028 0.000 2.883 123 W HA 0.340 5.000 4.660 -0.000 0.000 0.335 123 W C -2.001 174.504 176.519 -0.023 0.000 1.083 123 W CA -1.200 56.128 57.345 -0.028 0.000 1.233 123 W CB 1.521 30.965 29.460 -0.027 0.000 1.412 123 W HN 0.439 nan 8.180 nan 0.000 0.490 124 P HA 0.186 nan 4.420 nan 0.000 0.274 124 P C -2.435 174.495 177.300 -0.617 0.000 1.246 124 P CA -0.753 61.820 63.100 -0.879 0.000 0.795 124 P CB 0.635 31.979 31.700 -0.593 0.000 1.006 125 P HA 0.186 nan 4.420 nan 0.000 0.220 125 P C 0.064 177.200 177.300 -0.274 0.000 1.806 125 P CA 0.452 63.318 63.100 -0.390 0.000 0.976 125 P CB -0.234 31.243 31.700 -0.371 0.000 1.952 126 G N 0.000 108.667 108.800 -0.222 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G CA 0.000 45.003 45.100 -0.161 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925