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 3llj_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 0.000 176.320 176.300 0.033 0.000 0.893 12 R CA 0.000 56.109 56.100 0.015 0.000 0.921 12 R CB 0.000 30.300 30.300 0.000 0.000 0.687 13 P HA 0.176 nan 4.420 nan 0.000 0.264 13 P C 0.870 178.216 177.300 0.078 0.000 1.193 13 P CA 1.143 64.280 63.100 0.062 0.000 0.763 13 P CB 0.781 32.511 31.700 0.050 0.000 0.810 14 G N 1.334 110.214 108.800 0.133 0.000 2.232 14 G HA2 0.089 4.033 3.960 -0.026 0.000 0.226 14 G HA3 0.089 4.033 3.960 -0.026 0.000 0.226 14 G C 0.516 175.521 174.900 0.175 0.000 0.996 14 G CA 0.136 45.347 45.100 0.186 0.000 0.626 14 G HN 1.181 nan 8.290 nan 0.000 0.509 15 G N 0.304 109.126 108.800 0.036 0.000 2.760 15 G HA2 0.250 4.195 3.960 -0.026 0.000 0.246 15 G HA3 0.250 4.195 3.960 -0.026 0.000 0.246 15 G C -0.001 174.807 174.900 -0.152 0.000 1.359 15 G CA 0.600 45.575 45.100 -0.208 0.000 0.861 15 G HN 1.681 nan 8.290 nan 0.000 0.541 16 D N -0.505 119.767 120.400 -0.214 0.000 2.395 16 D HA 0.325 4.949 4.640 -0.026 0.000 0.226 16 D C 1.340 177.598 176.300 -0.070 0.000 1.146 16 D CA 0.893 54.832 54.000 -0.102 0.000 0.830 16 D CB -0.144 40.612 40.800 -0.074 0.000 0.958 16 D HN 0.894 nan 8.370 nan 0.000 0.501 17 T N -3.343 111.173 114.554 -0.065 0.000 2.910 17 T HA 0.426 4.760 4.350 -0.026 0.000 0.279 17 T C 1.624 176.261 174.700 -0.105 0.000 0.989 17 T CA -0.850 61.214 62.100 -0.060 0.000 0.968 17 T CB 0.912 69.774 68.868 -0.009 0.000 1.135 17 T HN -0.097 nan 8.240 nan 0.000 0.562 18 I N -0.310 120.145 120.570 -0.191 0.000 2.185 18 I HA -0.162 3.992 4.170 -0.026 0.000 0.246 18 I C 2.032 178.071 176.117 -0.129 0.000 1.088 18 I CA 1.690 62.863 61.300 -0.211 0.000 1.347 18 I CB -0.445 37.346 38.000 -0.349 0.000 1.041 18 I HN 0.521 nan 8.210 nan 0.000 0.415 19 F N 0.768 120.629 119.950 -0.150 0.000 2.293 19 F HA -0.022 4.488 4.527 -0.029 0.000 0.300 19 F C 2.479 178.117 175.800 -0.270 0.000 1.086 19 F CA 0.827 58.670 58.000 -0.262 0.000 1.375 19 F CB -1.771 36.983 39.000 -0.409 0.000 1.045 19 F HN 0.014 nan 8.300 nan 0.000 0.516 20 G N 0.217 109.006 108.800 -0.019 0.000 2.418 20 G HA2 -0.235 3.709 3.960 -0.026 0.000 0.217 20 G HA3 -0.235 3.709 3.960 -0.026 0.000 0.217 20 G C 1.814 176.701 174.900 -0.021 0.000 1.158 20 G CA 0.570 45.667 45.100 -0.005 0.000 0.771 20 G HN 0.274 nan 8.290 nan 0.000 0.545 21 K N -0.063 120.314 120.400 -0.038 0.000 2.057 21 K HA 0.047 4.351 4.320 -0.026 0.000 0.207 21 K C 2.410 178.970 176.600 -0.066 0.000 1.049 21 K CA 0.911 57.169 56.287 -0.048 0.000 0.931 21 K CB -0.225 32.243 32.500 -0.053 0.000 0.714 21 K HN 0.326 nan 8.250 nan 0.000 0.440 22 I N 0.949 121.465 120.570 -0.090 0.000 2.252 22 I HA -0.269 3.885 4.170 -0.026 0.000 0.245 22 I C 2.226 178.262 176.117 -0.135 0.000 1.102 22 I CA 1.224 62.420 61.300 -0.173 0.000 1.385 22 I CB -0.252 37.543 38.000 -0.342 0.000 1.064 22 I HN 0.104 nan 8.210 nan 0.000 0.414 23 I N 0.430 120.952 120.570 -0.079 0.000 2.286 23 I HA -0.271 3.883 4.170 -0.026 0.000 0.248 23 I C 2.390 178.496 176.117 -0.019 0.000 1.115 23 I CA 1.441 62.724 61.300 -0.029 0.000 1.392 23 I CB -0.319 37.695 38.000 0.023 0.000 1.065 23 I HN 0.131 nan 8.210 nan 0.000 0.418 24 R N 0.854 121.342 120.500 -0.021 0.000 2.299 24 R HA -0.002 4.322 4.340 -0.026 0.000 0.197 24 R C 0.207 176.491 176.300 -0.028 0.000 0.971 24 R CA 0.181 56.271 56.100 -0.016 0.000 1.030 24 R CB 0.192 30.485 30.300 -0.011 0.000 0.932 24 R HN 0.147 nan 8.270 nan 0.000 0.477 25 K N -0.458 119.914 120.400 -0.046 0.000 3.339 25 K HA -0.218 4.086 4.320 -0.026 0.000 0.299 25 K C 0.285 176.857 176.600 -0.046 0.000 1.270 25 K CA 1.106 57.362 56.287 -0.052 0.000 0.875 25 K CB -1.663 30.813 32.500 -0.039 0.000 1.298 25 K HN 0.460 nan 8.250 nan 0.000 0.485 26 E N 0.351 120.525 120.200 -0.045 0.000 2.107 26 E HA -0.010 4.324 4.350 -0.026 0.000 0.191 26 E C 1.443 178.017 176.600 -0.043 0.000 0.982 26 E CA 1.364 57.741 56.400 -0.038 0.000 0.809 26 E CB 0.013 29.693 29.700 -0.034 0.000 0.756 26 E HN 0.660 nan 8.360 nan 0.000 0.459 27 I N -2.234 118.301 120.570 -0.058 0.000 3.170 27 I HA 0.527 4.681 4.170 -0.026 0.000 0.312 27 I C -2.707 173.364 176.117 -0.076 0.000 1.085 27 I CA -3.039 58.225 61.300 -0.059 0.000 0.999 27 I CB 1.584 39.548 38.000 -0.060 0.000 1.233 27 I HN -0.338 nan 8.210 nan 0.000 0.467 28 P HA 0.624 nan 4.420 nan 0.000 0.290 28 P C -1.197 176.047 177.300 -0.093 0.000 1.276 28 P CA -0.234 62.828 63.100 -0.063 0.000 0.808 28 P CB 1.535 33.215 31.700 -0.035 0.000 0.966 29 A N 2.135 124.893 122.820 -0.102 0.000 2.610 29 A HA 0.518 4.822 4.320 -0.026 0.000 0.291 29 A C -1.138 176.438 177.584 -0.013 0.000 1.086 29 A CA -0.814 51.159 52.037 -0.107 0.000 0.677 29 A CB 1.198 19.959 19.000 -0.398 0.000 1.278 29 A HN 0.382 nan 8.150 nan 0.000 0.414 30 K N 1.660 122.121 120.400 0.103 0.000 2.229 30 K HA 0.396 4.700 4.320 -0.026 0.000 0.247 30 K C -0.878 175.839 176.600 0.195 0.000 1.117 30 K CA 0.185 56.579 56.287 0.178 0.000 1.036 30 K CB 0.030 32.708 32.500 0.297 0.000 1.654 30 K HN 0.538 nan 8.250 nan 0.000 0.405 31 I N 3.796 124.433 120.570 0.111 0.000 2.441 31 I HA 0.048 4.202 4.170 -0.026 0.000 0.287 31 I C 1.485 177.628 176.117 0.043 0.000 1.049 31 I CA 0.003 61.361 61.300 0.096 0.000 1.381 31 I CB 0.688 38.720 38.000 0.054 0.000 1.409 31 I HN 0.563 nan 8.210 nan 0.000 0.523 32 I N 2.911 123.478 120.570 -0.006 0.000 4.288 32 I HA 0.411 4.565 4.170 -0.026 0.000 0.331 32 I C -0.211 175.928 176.117 0.035 0.000 1.322 32 I CA 0.151 61.415 61.300 -0.060 0.000 1.149 32 I CB 0.856 38.705 38.000 -0.252 0.000 1.112 32 I HN 0.382 nan 8.210 nan 0.000 0.403 33 F N 1.562 121.448 119.950 -0.106 0.000 2.672 33 F HA 0.585 5.097 4.527 -0.025 0.000 0.311 33 F C -1.432 174.353 175.800 -0.025 0.000 1.113 33 F CA -0.488 57.466 58.000 -0.077 0.000 0.996 33 F CB 1.662 40.592 39.000 -0.117 0.000 1.286 33 F HN 0.063 nan 8.300 nan 0.000 0.441 34 E N 3.876 123.857 120.200 -0.364 0.000 2.321 34 E HA 0.451 4.785 4.350 -0.026 0.000 0.278 34 E C -2.066 174.357 176.600 -0.295 0.000 0.902 34 E CA -0.625 55.697 56.400 -0.130 0.000 0.758 34 E CB 2.036 31.694 29.700 -0.069 0.000 1.213 34 E HN 0.673 nan 8.360 nan 0.000 0.426 35 D N 1.688 122.093 120.400 0.008 0.000 2.781 35 D HA 0.237 4.861 4.640 -0.026 0.000 0.295 35 D C 0.026 176.372 176.300 0.075 0.000 1.143 35 D CA -0.442 53.578 54.000 0.034 0.000 1.076 35 D CB 0.274 41.185 40.800 0.185 0.000 1.444 35 D HN 0.223 nan 8.370 nan 0.000 0.567 36 D N -0.942 119.492 120.400 0.057 0.000 2.348 36 D HA -0.048 4.576 4.640 -0.026 0.000 0.216 36 D C 1.246 177.580 176.300 0.057 0.000 0.970 36 D CA 0.941 54.965 54.000 0.041 0.000 0.889 36 D CB 0.220 41.028 40.800 0.014 0.000 0.912 36 D HN 0.410 nan 8.370 nan 0.000 0.524 37 Q N -0.875 118.976 119.800 0.085 0.000 2.391 37 Q HA 0.137 4.462 4.340 -0.026 0.000 0.211 37 Q C 0.756 176.856 176.000 0.168 0.000 0.908 37 Q CA 0.332 56.186 55.803 0.086 0.000 0.920 37 Q CB 1.017 29.739 28.738 -0.025 0.000 1.056 37 Q HN 0.368 nan 8.270 nan 0.000 0.523 38 C N -2.269 117.165 119.300 0.224 0.000 3.295 38 C HA 0.819 5.263 4.460 -0.026 0.000 0.341 38 C C -1.985 173.148 174.990 0.238 0.000 1.418 38 C CA -1.305 57.850 59.018 0.228 0.000 1.240 38 C CB 0.732 28.616 27.740 0.241 0.000 1.562 38 C HN 0.192 nan 8.230 nan 0.000 0.457 39 L N 1.515 122.860 121.223 0.204 0.000 2.422 39 L HA 0.889 5.213 4.340 -0.026 0.000 0.264 39 L C -0.135 176.843 176.870 0.180 0.000 0.984 39 L CA -0.168 54.805 54.840 0.222 0.000 0.819 39 L CB 1.880 44.062 42.059 0.205 0.000 1.330 39 L HN 1.477 nan 8.230 nan 0.000 0.410 40 A N 3.634 126.561 122.820 0.178 0.000 2.365 40 A HA 0.927 5.232 4.320 -0.026 0.000 0.318 40 A C -1.442 176.163 177.584 0.035 0.000 1.091 40 A CA -0.362 51.665 52.037 -0.016 0.000 0.763 40 A CB 0.968 19.914 19.000 -0.090 0.000 1.248 40 A HN 0.756 nan 8.150 nan 0.000 0.442 41 F N -0.628 119.263 119.950 -0.100 0.000 2.678 41 F HA 0.522 5.034 4.527 -0.025 0.000 0.308 41 F C -0.499 175.248 175.800 -0.088 0.000 1.118 41 F CA -1.051 56.875 58.000 -0.123 0.000 0.959 41 F CB 0.788 39.748 39.000 -0.066 0.000 1.305 41 F HN 0.580 nan 8.300 nan 0.000 0.443 42 H N 1.709 120.894 119.070 0.191 0.000 2.815 42 H HA 0.058 4.597 4.556 -0.028 0.000 0.350 42 H C -0.485 174.915 175.328 0.120 0.000 1.080 42 H CA 0.526 56.655 56.048 0.136 0.000 1.433 42 H CB 1.036 30.865 29.762 0.112 0.000 1.432 42 H HN 0.690 nan 8.280 nan 0.000 0.592 43 D N 1.996 122.445 120.400 0.082 0.000 2.382 43 D HA -0.070 4.554 4.640 -0.026 0.000 0.245 43 D C 1.066 177.387 176.300 0.036 0.000 1.120 43 D CA -0.295 53.670 54.000 -0.058 0.000 0.890 43 D CB 1.101 41.561 40.800 -0.566 0.000 1.201 43 D HN 0.411 nan 8.370 nan 0.000 0.433 44 I N 2.546 123.163 120.570 0.079 0.000 2.928 44 I HA -0.093 4.061 4.170 -0.026 0.000 0.266 44 I C 1.154 177.299 176.117 0.046 0.000 1.234 44 I CA 0.839 62.182 61.300 0.073 0.000 1.483 44 I CB 0.166 38.215 38.000 0.081 0.000 1.097 44 I HN 0.136 nan 8.210 nan 0.000 0.455 45 S N 2.735 118.453 115.700 0.030 0.000 2.257 45 S HA 0.386 4.840 4.470 -0.026 0.000 0.191 45 S C -2.472 172.175 174.600 0.078 0.000 1.386 45 S CA -1.515 56.717 58.200 0.053 0.000 1.233 45 S CB -0.202 63.043 63.200 0.074 0.000 1.138 45 S HN 0.125 nan 8.310 nan 0.000 0.483 46 P HA 0.154 nan 4.420 nan 0.000 0.268 46 P C -0.164 177.308 177.300 0.286 0.000 1.205 46 P CA -0.069 63.157 63.100 0.210 0.000 0.771 46 P CB 0.749 32.545 31.700 0.159 0.000 0.858 47 Q N 0.378 120.464 119.800 0.477 0.000 2.219 47 Q HA 0.429 4.753 4.340 -0.026 0.000 0.209 47 Q C 0.427 176.469 176.000 0.071 0.000 0.854 47 Q CA 0.014 55.919 55.803 0.170 0.000 0.960 47 Q CB 0.918 29.691 28.738 0.058 0.000 1.116 47 Q HN 0.598 nan 8.270 nan 0.000 0.500 48 A N 0.186 123.073 122.820 0.112 0.000 2.599 48 A HA 0.570 4.875 4.320 -0.026 0.000 0.290 48 A C -2.308 175.344 177.584 0.114 0.000 1.101 48 A CA -1.040 51.040 52.037 0.072 0.000 0.674 48 A CB 0.707 19.718 19.000 0.018 0.000 1.277 48 A HN -0.187 nan 8.150 nan 0.000 0.419 49 P HA -0.007 nan 4.420 nan 0.000 0.218 49 P C 0.383 177.762 177.300 0.132 0.000 1.148 49 P CA 1.595 64.751 63.100 0.093 0.000 0.822 49 P CB 0.199 31.943 31.700 0.072 0.000 0.784 50 T N -0.504 114.149 114.554 0.166 0.000 2.792 50 T HA 0.337 4.671 4.350 -0.026 0.000 0.280 50 T C -0.964 173.912 174.700 0.293 0.000 0.990 50 T CA -0.398 61.855 62.100 0.255 0.000 0.960 50 T CB 0.653 69.678 68.868 0.261 0.000 0.939 50 T HN 0.082 nan 8.240 nan 0.000 0.439 51 H N 3.601 122.808 119.070 0.228 0.000 3.277 51 H HA 0.489 5.031 4.556 -0.022 0.000 0.329 51 H C -1.479 173.965 175.328 0.192 0.000 1.034 51 H CA -1.066 55.053 56.048 0.119 0.000 1.530 51 H CB 0.585 30.409 29.762 0.104 0.000 1.837 51 H HN 0.615 nan 8.280 nan 0.000 0.493 52 F N 3.326 123.375 119.950 0.166 0.000 2.640 52 F HA 0.696 5.210 4.527 -0.021 0.000 0.324 52 F C -2.013 173.653 175.800 -0.225 0.000 1.077 52 F CA -1.279 56.637 58.000 -0.139 0.000 0.965 52 F CB 1.350 40.164 39.000 -0.310 0.000 1.351 52 F HN 0.196 nan 8.300 nan 0.000 0.487 53 L N 2.197 123.212 121.223 -0.346 0.000 2.342 53 L HA 0.777 5.102 4.340 -0.026 0.000 0.271 53 L C -1.093 175.479 176.870 -0.497 0.000 1.008 53 L CA -1.379 53.108 54.840 -0.588 0.000 0.818 53 L CB 2.105 43.584 42.059 -0.967 0.000 1.296 53 L HN 0.549 nan 8.230 nan 0.000 0.427 54 V N 3.629 123.339 119.914 -0.339 0.000 2.487 54 V HA 0.534 4.639 4.120 -0.026 0.000 0.298 54 V C -0.213 175.779 176.094 -0.171 0.000 1.028 54 V CA -0.531 61.642 62.300 -0.211 0.000 0.860 54 V CB 1.826 33.574 31.823 -0.125 0.000 0.991 54 V HN 0.631 nan 8.190 nan 0.000 0.427 55 I N 2.884 123.396 120.570 -0.096 0.000 2.608 55 I HA 0.774 4.929 4.170 -0.026 0.000 0.295 55 I C -2.786 173.420 176.117 0.147 0.000 1.049 55 I CA -2.658 58.657 61.300 0.025 0.000 1.063 55 I CB 2.963 40.919 38.000 -0.074 0.000 1.248 55 I HN 0.367 nan 8.210 nan 0.000 0.424 56 P HA 0.214 nan 4.420 nan 0.000 0.275 56 P C -0.435 177.051 177.300 0.310 0.000 1.228 56 P CA -0.295 62.936 63.100 0.219 0.000 0.786 56 P CB 1.374 33.162 31.700 0.148 0.000 0.927 57 K N 0.893 121.423 120.400 0.217 0.000 2.155 57 K HA -0.076 4.228 4.320 -0.026 0.000 0.203 57 K C 1.148 177.883 176.600 0.226 0.000 1.052 57 K CA 0.948 57.360 56.287 0.208 0.000 0.948 57 K CB -0.077 32.505 32.500 0.137 0.000 0.728 57 K HN 0.415 nan 8.250 nan 0.000 0.448 58 K N 1.935 122.431 120.400 0.161 0.000 2.412 58 K HA -0.073 4.232 4.320 -0.026 0.000 0.281 58 K C -0.589 176.067 176.600 0.093 0.000 1.027 58 K CA 0.014 56.371 56.287 0.116 0.000 0.989 58 K CB 0.392 32.923 32.500 0.053 0.000 0.935 58 K HN 0.130 nan 8.250 nan 0.000 0.475 59 H N 6.284 125.357 119.070 0.004 0.000 3.015 59 H HA 0.144 4.684 4.556 -0.027 0.000 0.268 59 H C -0.771 174.463 175.328 -0.157 0.000 1.113 59 H CA -0.223 55.742 56.048 -0.137 0.000 1.479 59 H CB 0.142 29.921 29.762 0.029 0.000 1.493 59 H HN 0.456 nan 8.280 nan 0.000 0.486 60 I N 4.815 124.993 120.570 -0.654 0.000 2.389 60 I HA -0.027 4.127 4.170 -0.026 0.000 0.288 60 I C 1.509 177.279 176.117 -0.578 0.000 0.999 60 I CA -0.420 60.576 61.300 -0.506 0.000 1.129 60 I CB 2.056 39.915 38.000 -0.236 0.000 1.288 60 I HN 0.606 nan 8.210 nan 0.000 0.444 61 S N 4.591 120.008 115.700 -0.471 0.000 2.383 61 S HA -0.059 4.395 4.470 -0.026 0.000 0.227 61 S C 0.548 175.180 174.600 0.054 0.000 1.026 61 S CA 0.488 58.606 58.200 -0.137 0.000 0.981 61 S CB -0.078 63.164 63.200 0.069 0.000 0.818 61 S HN 0.786 nan 8.310 nan 0.000 0.472 62 Q N -1.527 118.274 119.800 0.002 0.000 2.756 62 Q HA 0.385 4.709 4.340 -0.026 0.000 0.295 62 Q C 0.023 176.015 176.000 -0.013 0.000 0.903 62 Q CA -0.922 54.889 55.803 0.014 0.000 0.768 62 Q CB 0.246 29.041 28.738 0.095 0.000 1.472 62 Q HN 0.045 nan 8.270 nan 0.000 0.416 63 I N 1.468 122.026 120.570 -0.020 0.000 2.226 63 I HA -0.212 3.943 4.170 -0.026 0.000 0.245 63 I C 2.421 178.534 176.117 -0.007 0.000 1.100 63 I CA 2.369 63.657 61.300 -0.020 0.000 1.374 63 I CB -1.224 36.764 38.000 -0.021 0.000 1.057 63 I HN 0.864 nan 8.210 nan 0.000 0.413 64 S N 1.253 116.957 115.700 0.007 0.000 2.493 64 S HA -0.048 4.406 4.470 -0.026 0.000 0.243 64 S C 1.832 176.438 174.600 0.009 0.000 0.991 64 S CA 0.904 59.112 58.200 0.013 0.000 0.957 64 S CB -0.389 62.827 63.200 0.027 0.000 0.756 64 S HN 0.411 nan 8.310 nan 0.000 0.521 65 A N 0.543 123.365 122.820 0.003 0.000 2.308 65 A HA 0.755 5.059 4.320 -0.026 0.000 0.217 65 A C 1.095 178.663 177.584 -0.026 0.000 1.216 65 A CA 0.182 52.212 52.037 -0.010 0.000 0.864 65 A CB -0.512 18.478 19.000 -0.016 0.000 0.902 65 A HN 0.766 nan 8.150 nan 0.000 0.499 66 A N 1.031 123.835 122.820 -0.027 0.000 2.445 66 A HA 0.466 4.770 4.320 -0.026 0.000 0.242 66 A C 0.354 177.929 177.584 -0.016 0.000 1.075 66 A CA 0.061 52.082 52.037 -0.028 0.000 0.777 66 A CB 0.005 18.992 19.000 -0.023 0.000 1.013 66 A HN 0.660 nan 8.150 nan 0.000 0.493 67 E N 0.785 120.976 120.200 -0.015 0.000 2.243 67 E HA 0.337 4.671 4.350 -0.026 0.000 0.260 67 E C -0.771 175.826 176.600 -0.004 0.000 0.985 67 E CA -0.798 55.597 56.400 -0.008 0.000 0.858 67 E CB 0.743 30.439 29.700 -0.008 0.000 1.210 67 E HN 0.484 nan 8.360 nan 0.000 0.411 68 D N 0.848 121.246 120.400 -0.002 0.000 2.158 68 D HA -0.181 4.443 4.640 -0.026 0.000 0.197 68 D C 1.759 178.059 176.300 0.001 0.000 0.995 68 D CA 1.987 55.987 54.000 0.000 0.000 0.846 68 D CB -0.401 40.399 40.800 0.001 0.000 0.941 68 D HN 0.584 nan 8.370 nan 0.000 0.456 69 A N 0.825 123.645 122.820 -0.000 0.000 2.172 69 A HA -0.132 4.173 4.320 -0.026 0.000 0.216 69 A C 1.419 179.003 177.584 0.001 0.000 1.154 69 A CA 1.002 53.039 52.037 0.001 0.000 0.701 69 A CB -0.075 18.925 19.000 0.000 0.000 0.789 69 A HN 0.026 nan 8.150 nan 0.000 0.465 70 D N -0.246 120.154 120.400 -0.000 0.000 2.349 70 D HA -0.015 4.609 4.640 -0.026 0.000 0.224 70 D C 1.439 177.744 176.300 0.008 0.000 1.029 70 D CA 0.313 54.314 54.000 0.001 0.000 0.879 70 D CB -0.045 40.752 40.800 -0.006 0.000 0.906 70 D HN 0.619 nan 8.370 nan 0.000 0.528 71 E N 0.766 120.971 120.200 0.008 0.000 2.038 71 E HA -0.182 4.152 4.350 -0.026 0.000 0.195 71 E C 2.189 178.803 176.600 0.022 0.000 1.000 71 E CA 1.676 58.084 56.400 0.013 0.000 0.803 71 E CB 0.005 29.712 29.700 0.010 0.000 0.750 71 E HN 0.225 nan 8.360 nan 0.000 0.448 72 S N 1.107 116.820 115.700 0.022 0.000 2.399 72 S HA -0.176 4.278 4.470 -0.026 0.000 0.231 72 S C 2.081 176.715 174.600 0.057 0.000 1.022 72 S CA 0.990 59.210 58.200 0.034 0.000 0.983 72 S CB -0.328 62.882 63.200 0.018 0.000 0.803 72 S HN 0.190 nan 8.310 nan 0.000 0.480 73 L N 1.464 122.712 121.223 0.041 0.000 2.046 73 L HA 0.129 4.453 4.340 -0.026 0.000 0.208 73 L C 2.280 179.207 176.870 0.094 0.000 1.077 73 L CA 1.523 56.404 54.840 0.068 0.000 0.747 73 L CB -0.734 41.348 42.059 0.038 0.000 0.896 73 L HN 0.361 nan 8.230 nan 0.000 0.432 74 L N -0.653 120.601 121.223 0.052 0.000 2.046 74 L HA -0.117 4.207 4.340 -0.026 0.000 0.208 74 L C 2.541 179.434 176.870 0.037 0.000 1.077 74 L CA 1.305 56.166 54.840 0.036 0.000 0.747 74 L CB -1.449 40.620 42.059 0.016 0.000 0.896 74 L HN 0.464 nan 8.230 nan 0.000 0.432 75 G N -1.429 107.399 108.800 0.047 0.000 2.432 75 G HA2 -0.326 3.618 3.960 -0.026 0.000 0.219 75 G HA3 -0.326 3.618 3.960 -0.026 0.000 0.219 75 G C 1.343 176.273 174.900 0.049 0.000 1.135 75 G CA 0.877 46.001 45.100 0.040 0.000 0.767 75 G HN 0.401 nan 8.290 nan 0.000 0.550 76 H N 0.583 119.648 119.070 -0.010 0.000 2.387 76 H HA 0.055 4.596 4.556 -0.025 0.000 0.299 76 H C 2.515 177.816 175.328 -0.045 0.000 1.090 76 H CA 1.332 57.369 56.048 -0.017 0.000 1.332 76 H CB -0.196 29.569 29.762 0.005 0.000 1.386 76 H HN 0.289 nan 8.280 nan 0.000 0.516 77 L N -0.634 120.567 121.223 -0.036 0.000 2.042 77 L HA -0.227 4.097 4.340 -0.026 0.000 0.210 77 L C 2.550 179.324 176.870 -0.159 0.000 1.076 77 L CA 1.637 56.413 54.840 -0.107 0.000 0.749 77 L CB -0.453 41.584 42.059 -0.038 0.000 0.893 77 L HN 0.389 nan 8.230 nan 0.000 0.432 78 M N -0.877 118.662 119.600 -0.102 0.000 2.175 78 M HA -0.166 4.298 4.480 -0.026 0.000 0.264 78 M C 2.268 178.501 176.300 -0.111 0.000 1.063 78 M CA 1.350 56.600 55.300 -0.083 0.000 1.119 78 M CB -0.271 32.314 32.600 -0.025 0.000 1.377 78 M HN 0.181 nan 8.290 nan 0.000 0.415 79 I N -0.052 120.430 120.570 -0.147 0.000 2.315 79 I HA -0.174 3.980 4.170 -0.026 0.000 0.248 79 I C 2.441 178.390 176.117 -0.280 0.000 1.117 79 I CA 1.229 62.432 61.300 -0.161 0.000 1.404 79 I CB -1.014 36.908 38.000 -0.131 0.000 1.071 79 I HN 0.102 nan 8.210 nan 0.000 0.419 80 V N 1.221 120.854 119.914 -0.468 0.000 2.343 80 V HA -0.196 3.908 4.120 -0.026 0.000 0.247 80 V C 2.690 178.528 176.094 -0.426 0.000 1.051 80 V CA 2.030 63.926 62.300 -0.673 0.000 1.036 80 V CB -1.399 29.879 31.823 -0.908 0.000 0.654 80 V HN 0.497 nan 8.190 nan 0.000 0.451 81 G N -0.316 108.338 108.800 -0.244 0.000 2.440 81 G HA2 -0.327 3.617 3.960 -0.026 0.000 0.218 81 G HA3 -0.327 3.617 3.960 -0.026 0.000 0.218 81 G C 1.628 176.452 174.900 -0.126 0.000 1.154 81 G CA 1.139 46.176 45.100 -0.104 0.000 0.767 81 G HN 0.517 nan 8.290 nan 0.000 0.552 82 K N 0.670 121.008 120.400 -0.103 0.000 2.032 82 K HA -0.122 4.182 4.320 -0.026 0.000 0.209 82 K C 2.435 179.028 176.600 -0.010 0.000 1.048 82 K CA 1.514 57.815 56.287 0.023 0.000 0.927 82 K CB -0.226 32.307 32.500 0.055 0.000 0.712 82 K HN 0.241 nan 8.250 nan 0.000 0.441 83 K N 0.172 120.511 120.400 -0.101 0.000 2.026 83 K HA -0.127 4.177 4.320 -0.026 0.000 0.208 83 K C 2.320 178.856 176.600 -0.106 0.000 1.048 83 K CA 1.671 57.900 56.287 -0.097 0.000 0.929 83 K CB -0.213 32.194 32.500 -0.154 0.000 0.713 83 K HN 0.261 nan 8.250 nan 0.000 0.439 84 C N 0.605 119.784 119.300 -0.202 0.000 2.429 84 C HA -0.074 4.370 4.460 -0.026 0.000 0.277 84 C C 2.921 177.792 174.990 -0.199 0.000 1.262 84 C CA 0.794 59.622 59.018 -0.316 0.000 1.733 84 C CB -0.910 26.405 27.740 -0.709 0.000 2.010 84 C HN 0.550 nan 8.230 nan 0.000 0.483 85 A N 0.627 123.444 122.820 -0.004 0.000 1.908 85 A HA 0.012 4.316 4.320 -0.026 0.000 0.218 85 A C 2.360 180.001 177.584 0.095 0.000 1.181 85 A CA 2.197 54.299 52.037 0.108 0.000 0.627 85 A CB -0.886 18.150 19.000 0.059 0.000 0.818 85 A HN 0.585 nan 8.150 nan 0.000 0.445 86 A N -0.047 122.815 122.820 0.070 0.000 1.898 86 A HA -0.166 4.138 4.320 -0.026 0.000 0.216 86 A C 1.759 179.362 177.584 0.031 0.000 1.181 86 A CA 1.804 53.877 52.037 0.060 0.000 0.620 86 A CB -0.586 18.444 19.000 0.049 0.000 0.819 86 A HN 0.452 nan 8.150 nan 0.000 0.442 87 D N 0.048 120.448 120.400 0.000 0.000 2.182 87 D HA -0.103 4.521 4.640 -0.026 0.000 0.201 87 D C 1.524 177.823 176.300 -0.000 0.000 0.986 87 D CA 1.007 55.003 54.000 -0.007 0.000 0.847 87 D CB -0.246 40.533 40.800 -0.034 0.000 0.942 87 D HN 0.459 nan 8.370 nan 0.000 0.467 88 L N -0.628 120.594 121.223 -0.001 0.000 2.612 88 L HA 0.204 4.528 4.340 -0.026 0.000 0.230 88 L C 1.297 178.207 176.870 0.066 0.000 1.140 88 L CA 0.205 55.066 54.840 0.035 0.000 0.896 88 L CB 0.016 42.100 42.059 0.041 0.000 1.065 88 L HN 0.079 nan 8.230 nan 0.000 0.447 89 G N 0.545 109.382 108.800 0.061 0.000 2.137 89 G HA2 -0.274 3.670 3.960 -0.026 0.000 0.237 89 G HA3 -0.274 3.670 3.960 -0.026 0.000 0.237 89 G C 0.307 175.256 174.900 0.081 0.000 1.002 89 G CA -0.305 44.833 45.100 0.063 0.000 0.702 89 G HN 0.274 nan 8.290 nan 0.000 0.515 90 L N 0.240 121.531 121.223 0.113 0.000 2.533 90 L HA 0.201 4.525 4.340 -0.026 0.000 0.239 90 L C 1.983 178.922 176.870 0.114 0.000 1.376 90 L CA -0.117 54.809 54.840 0.143 0.000 1.240 90 L CB -0.140 42.058 42.059 0.232 0.000 1.487 90 L HN 0.212 nan 8.230 nan 0.000 0.419 91 K N 0.329 120.771 120.400 0.071 0.000 2.211 91 K HA -0.109 4.195 4.320 -0.026 0.000 0.203 91 K C 1.438 178.051 176.600 0.022 0.000 1.050 91 K CA 1.061 57.373 56.287 0.043 0.000 0.945 91 K CB 0.135 32.653 32.500 0.030 0.000 0.732 91 K HN 0.389 nan 8.250 nan 0.000 0.451 92 K N 0.082 120.496 120.400 0.023 0.000 2.404 92 K HA 0.086 4.391 4.320 -0.026 0.000 0.194 92 K C 0.427 177.012 176.600 -0.026 0.000 1.023 92 K CA 0.207 56.493 56.287 -0.001 0.000 1.094 92 K CB 0.985 33.488 32.500 0.006 0.000 0.841 92 K HN 0.268 nan 8.250 nan 0.000 0.523 93 G N 0.725 109.513 108.800 -0.020 0.000 2.422 93 G HA2 -0.126 3.819 3.960 -0.026 0.000 0.607 93 G HA3 -0.126 3.819 3.960 -0.026 0.000 0.607 93 G C -1.326 173.567 174.900 -0.012 0.000 1.270 93 G CA -0.584 44.442 45.100 -0.124 0.000 0.992 93 G HN 0.162 nan 8.290 nan 0.000 0.499 94 Y N -2.673 117.618 120.300 -0.015 0.000 2.914 94 Y HA 0.904 5.436 4.550 -0.030 0.000 0.327 94 Y C -0.483 175.393 175.900 -0.040 0.000 1.440 94 Y CA -0.915 57.170 58.100 -0.026 0.000 1.086 94 Y CB 0.959 39.403 38.460 -0.028 0.000 1.544 94 Y HN 0.954 nan 8.280 nan 0.000 0.442 95 R N 1.374 122.048 120.500 0.291 0.000 2.604 95 R HA 0.704 5.028 4.340 -0.026 0.000 0.281 95 R C -1.973 174.430 176.300 0.173 0.000 1.020 95 R CA -0.774 55.431 56.100 0.175 0.000 0.899 95 R CB 1.797 32.140 30.300 0.072 0.000 1.205 95 R HN 0.899 nan 8.270 nan 0.000 0.450 96 M N 4.146 123.838 119.600 0.153 0.000 2.294 96 M HA 0.450 4.914 4.480 -0.026 0.000 0.335 96 M C -1.131 175.184 176.300 0.026 0.000 1.079 96 M CA -0.991 54.338 55.300 0.049 0.000 0.982 96 M CB 2.184 34.833 32.600 0.082 0.000 1.651 96 M HN 0.257 nan 8.290 nan 0.000 0.437 97 V N 3.724 123.644 119.914 0.010 0.000 2.709 97 V HA 0.585 4.689 4.120 -0.026 0.000 0.308 97 V C -0.768 175.354 176.094 0.046 0.000 1.062 97 V CA -0.802 61.503 62.300 0.007 0.000 0.901 97 V CB 2.439 34.222 31.823 -0.068 0.000 1.003 97 V HN 0.617 nan 8.190 nan 0.000 0.425 98 V N 3.890 123.803 119.914 -0.002 0.000 2.444 98 V HA 0.521 4.625 4.120 -0.026 0.000 0.294 98 V C -0.512 175.545 176.094 -0.062 0.000 1.022 98 V CA -0.798 61.477 62.300 -0.041 0.000 0.850 98 V CB 2.033 33.822 31.823 -0.058 0.000 0.992 98 V HN 0.859 nan 8.190 nan 0.000 0.426 99 N N 3.245 121.886 118.700 -0.099 0.000 2.438 99 N HA 0.466 5.191 4.740 -0.026 0.000 0.282 99 N C -0.534 174.910 175.510 -0.109 0.000 1.037 99 N CA -0.472 52.524 53.050 -0.089 0.000 0.942 99 N CB 2.100 40.550 38.487 -0.061 0.000 1.136 99 N HN 0.795 nan 8.380 nan 0.000 0.481 100 E N 1.088 121.249 120.200 -0.065 0.000 2.165 100 E HA 0.580 4.915 4.350 -0.026 0.000 0.266 100 E C 0.432 177.032 176.600 0.000 0.000 0.889 100 E CA -0.519 55.856 56.400 -0.041 0.000 0.756 100 E CB 0.690 30.381 29.700 -0.016 0.000 1.131 100 E HN 0.716 nan 8.360 nan 0.000 0.411 101 G N 2.937 111.758 108.800 0.035 0.000 2.692 101 G HA2 -0.303 3.641 3.960 -0.026 0.000 0.248 101 G HA3 -0.303 3.641 3.960 -0.026 0.000 0.248 101 G C 0.852 175.820 174.900 0.113 0.000 1.340 101 G CA -0.032 45.156 45.100 0.146 0.000 0.896 101 G HN 0.573 nan 8.290 nan 0.000 0.570 102 S N -0.211 115.562 115.700 0.122 0.000 2.355 102 S HA -0.064 4.390 4.470 -0.026 0.000 0.222 102 S C 1.860 176.488 174.600 0.046 0.000 1.031 102 S CA 1.841 60.095 58.200 0.090 0.000 0.993 102 S CB -0.307 62.939 63.200 0.076 0.000 0.859 102 S HN 0.634 nan 8.310 nan 0.000 0.453 103 D N 1.056 121.475 120.400 0.031 0.000 2.219 103 D HA 0.002 4.627 4.640 -0.026 0.000 0.205 103 D C 1.983 178.279 176.300 -0.007 0.000 0.970 103 D CA 0.916 54.920 54.000 0.007 0.000 0.851 103 D CB -0.594 40.206 40.800 0.000 0.000 0.943 103 D HN 0.465 nan 8.370 nan 0.000 0.488 104 G N -0.611 108.187 108.800 -0.003 0.000 2.650 104 G HA2 0.145 4.089 3.960 -0.026 0.000 0.214 104 G HA3 0.145 4.089 3.960 -0.026 0.000 0.214 104 G C 1.196 176.082 174.900 -0.023 0.000 1.136 104 G CA 0.613 45.699 45.100 -0.023 0.000 0.789 104 G HN 0.448 nan 8.290 nan 0.000 0.536 105 G N -0.833 107.968 108.800 0.001 0.000 2.137 105 G HA2 -0.274 3.671 3.960 -0.026 0.000 0.237 105 G HA3 -0.274 3.671 3.960 -0.026 0.000 0.237 105 G C 0.152 175.072 174.900 0.034 0.000 1.002 105 G CA 0.358 45.468 45.100 0.015 0.000 0.702 105 G HN 0.767 nan 8.290 nan 0.000 0.515 106 Q N 0.020 119.823 119.800 0.005 0.000 2.296 106 Q HA 0.612 4.936 4.340 -0.026 0.000 0.262 106 Q C 0.900 176.895 176.000 -0.007 0.000 0.981 106 Q CA 0.363 56.139 55.803 -0.046 0.000 0.905 106 Q CB 0.571 29.161 28.738 -0.247 0.000 1.186 106 Q HN 0.143 nan 8.270 nan 0.000 0.399 107 S N 2.415 118.143 115.700 0.047 0.000 2.632 107 S HA 0.204 4.658 4.470 -0.026 0.000 0.237 107 S C -0.722 173.921 174.600 0.073 0.000 1.037 107 S CA -0.243 58.014 58.200 0.094 0.000 1.009 107 S CB 1.052 64.302 63.200 0.082 0.000 0.974 107 S HN 0.453 nan 8.310 nan 0.000 0.544 108 V N 2.125 122.035 119.914 -0.006 0.000 2.483 108 V HA 0.381 4.485 4.120 -0.026 0.000 0.297 108 V C -1.366 174.728 176.094 0.001 0.000 1.027 108 V CA -0.652 61.613 62.300 -0.059 0.000 0.855 108 V CB 1.224 32.771 31.823 -0.460 0.000 0.995 108 V HN 0.329 nan 8.190 nan 0.000 0.424 109 Y N 4.125 124.516 120.300 0.151 0.000 2.826 109 Y HA 0.411 4.946 4.550 -0.025 0.000 0.371 109 Y C 0.412 176.541 175.900 0.382 0.000 1.252 109 Y CA -0.023 58.211 58.100 0.224 0.000 1.813 109 Y CB -0.220 38.334 38.460 0.157 0.000 1.913 109 Y HN 0.734 nan 8.280 nan 0.000 0.447 110 H N -0.636 118.627 119.070 0.322 0.000 2.966 110 H HA 0.486 5.026 4.556 -0.027 0.000 0.347 110 H C -0.899 174.689 175.328 0.434 0.000 1.048 110 H CA -1.266 55.035 56.048 0.421 0.000 1.295 110 H CB 1.148 31.224 29.762 0.523 0.000 1.744 110 H HN 0.129 nan 8.280 nan 0.000 0.513 111 V N 3.465 123.534 119.914 0.258 0.000 2.694 111 V HA 0.210 4.315 4.120 -0.026 0.000 0.306 111 V C -0.231 176.096 176.094 0.388 0.000 1.054 111 V CA 0.237 62.664 62.300 0.213 0.000 1.161 111 V CB 0.259 32.100 31.823 0.030 0.000 0.916 111 V HN 0.887 nan 8.190 nan 0.000 0.490 112 H N 3.726 122.855 119.070 0.098 0.000 2.954 112 H HA 0.614 5.154 4.556 -0.028 0.000 0.361 112 H C -1.458 173.805 175.328 -0.107 0.000 1.122 112 H CA -1.435 54.589 56.048 -0.041 0.000 1.217 112 H CB 1.709 31.426 29.762 -0.075 0.000 1.776 112 H HN 0.755 nan 8.280 nan 0.000 0.533 113 L N 4.061 125.216 121.223 -0.113 0.000 2.257 113 L HA 0.271 4.595 4.340 -0.026 0.000 0.290 113 L C -0.256 176.483 176.870 -0.218 0.000 1.044 113 L CA -0.241 54.516 54.840 -0.138 0.000 0.810 113 L CB 0.420 42.406 42.059 -0.122 0.000 1.193 113 L HN 0.631 nan 8.230 nan 0.000 0.425 114 H N 4.463 123.459 119.070 -0.123 0.000 2.610 114 H HA 0.422 4.969 4.556 -0.016 0.000 0.336 114 H C -0.861 174.273 175.328 -0.324 0.000 1.087 114 H CA -0.452 55.513 56.048 -0.138 0.000 1.405 114 H CB 1.590 31.336 29.762 -0.026 0.000 1.460 114 H HN 0.381 nan 8.280 nan 0.000 0.538 115 V N 5.613 125.250 119.914 -0.462 0.000 2.483 115 V HA 0.229 4.334 4.120 -0.026 0.000 0.297 115 V C -0.398 175.392 176.094 -0.507 0.000 1.027 115 V CA -0.663 61.213 62.300 -0.707 0.000 0.855 115 V CB 1.532 32.494 31.823 -1.435 0.000 0.995 115 V HN 0.429 nan 8.190 nan 0.000 0.424 116 L N 4.337 125.406 121.223 -0.257 0.000 2.365 116 L HA 1.030 5.354 4.340 -0.026 0.000 0.273 116 L C 0.536 177.410 176.870 0.007 0.000 1.000 116 L CA 0.193 54.937 54.840 -0.160 0.000 0.819 116 L CB 2.027 43.937 42.059 -0.249 0.000 1.284 116 L HN 0.828 nan 8.230 nan 0.000 0.418 117 G N -0.406 108.430 108.800 0.061 0.000 2.554 117 G HA2 0.518 4.463 3.960 -0.026 0.000 0.306 117 G HA3 0.518 4.463 3.960 -0.026 0.000 0.306 117 G C 0.120 175.079 174.900 0.097 0.000 1.320 117 G CA 0.097 45.262 45.100 0.109 0.000 0.800 117 G HN 0.945 nan 8.290 nan 0.000 0.481 118 G N -1.063 107.792 108.800 0.093 0.000 2.157 118 G HA2 0.018 3.963 3.960 -0.026 0.000 0.248 118 G HA3 0.018 3.963 3.960 -0.026 0.000 0.248 118 G C 0.323 175.256 174.900 0.054 0.000 0.979 118 G CA 1.574 46.719 45.100 0.075 0.000 0.650 118 G HN 1.594 nan 8.290 nan 0.000 0.529 119 R N -1.666 118.862 120.500 0.046 0.000 2.752 119 R HA 0.698 5.022 4.340 -0.026 0.000 0.271 119 R C -0.599 175.716 176.300 0.026 0.000 1.026 119 R CA -1.033 55.086 56.100 0.032 0.000 0.901 119 R CB 0.517 30.834 30.300 0.030 0.000 1.243 119 R HN 0.131 nan 8.270 nan 0.000 0.463 120 Q N 1.851 121.662 119.800 0.019 0.000 2.289 120 Q HA 0.159 4.483 4.340 -0.026 0.000 0.273 120 Q C -0.683 175.330 176.000 0.022 0.000 1.029 120 Q CA 0.392 56.203 55.803 0.014 0.000 0.896 120 Q CB 0.732 29.477 28.738 0.011 0.000 1.182 120 Q HN 0.498 nan 8.270 nan 0.000 0.385 121 M N 3.645 123.260 119.600 0.025 0.000 2.216 121 M HA 0.319 4.783 4.480 -0.026 0.000 0.356 121 M C -0.183 176.163 176.300 0.076 0.000 1.205 121 M CA -0.264 55.063 55.300 0.044 0.000 1.122 121 M CB 0.760 33.389 32.600 0.047 0.000 1.571 121 M HN 0.608 nan 8.290 nan 0.000 0.464 122 N N 1.018 119.778 118.700 0.099 0.000 2.538 122 N HA 0.456 5.180 4.740 -0.026 0.000 0.292 122 N C -1.202 174.482 175.510 0.291 0.000 1.262 122 N CA -0.274 52.858 53.050 0.138 0.000 0.976 122 N CB 1.630 40.163 38.487 0.077 0.000 1.161 122 N HN 0.686 nan 8.380 nan 0.000 0.598 123 W N 1.310 122.594 121.300 -0.026 0.000 3.097 123 W HA 0.308 4.960 4.660 -0.013 0.000 0.335 123 W C -2.333 174.172 176.519 -0.022 0.000 1.114 123 W CA -1.270 56.059 57.345 -0.026 0.000 1.231 123 W CB 1.863 31.308 29.460 -0.025 0.000 1.388 123 W HN 0.378 nan 8.180 nan 0.000 0.485 124 P HA 0.187 nan 4.420 nan 0.000 0.274 124 P C -2.462 174.508 177.300 -0.549 0.000 1.256 124 P CA -0.898 61.704 63.100 -0.829 0.000 0.795 124 P CB 0.713 32.062 31.700 -0.585 0.000 1.038 125 P HA 0.183 nan 4.420 nan 0.000 0.219 125 P C -0.299 176.849 177.300 -0.254 0.000 1.832 125 P CA 0.433 63.330 63.100 -0.339 0.000 1.014 125 P CB -0.025 31.479 31.700 -0.326 0.000 1.939 126 G N 0.000 108.678 108.800 -0.204 0.000 5.446 126 G HA2 0.000 3.944 3.960 -0.026 0.000 0.244 126 G HA3 0.000 3.944 3.960 -0.026 0.000 0.244 126 G CA 0.000 45.005 45.100 -0.159 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925