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 3o1c_1_A DATA FIRST_RESID 12 DATA SEQUENCE RPGGDTIFGK IIRKEIPAKI IFEDDQALAF 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 0.000 176.319 176.300 0.032 0.000 0.893 12 R CA 0.000 56.107 56.100 0.011 0.000 0.921 12 R CB 0.000 30.302 30.300 0.004 0.000 0.687 13 P HA 0.097 nan 4.420 nan 0.000 0.263 13 P C 0.694 178.047 177.300 0.089 0.000 1.195 13 P CA 1.148 64.288 63.100 0.067 0.000 0.762 13 P CB 0.581 32.313 31.700 0.053 0.000 0.799 14 G N 1.799 110.689 108.800 0.151 0.000 2.232 14 G HA2 0.110 4.085 3.960 0.024 0.000 0.226 14 G HA3 0.110 4.085 3.960 0.024 0.000 0.226 14 G C 0.523 175.573 174.900 0.250 0.000 0.996 14 G CA 0.022 45.253 45.100 0.218 0.000 0.626 14 G HN 1.068 nan 8.290 nan 0.000 0.509 15 G N 0.372 109.224 108.800 0.087 0.000 2.725 15 G HA2 0.270 4.244 3.960 0.024 0.000 0.220 15 G HA3 0.270 4.244 3.960 0.024 0.000 0.220 15 G C -0.077 174.773 174.900 -0.084 0.000 1.357 15 G CA 0.611 45.620 45.100 -0.152 0.000 0.866 15 G HN 1.734 nan 8.290 nan 0.000 0.548 16 D N -0.456 119.854 120.400 -0.150 0.000 2.559 16 D HA 0.377 5.032 4.640 0.024 0.000 0.234 16 D C 1.139 177.422 176.300 -0.029 0.000 1.226 16 D CA 0.818 54.776 54.000 -0.070 0.000 0.830 16 D CB -0.155 40.599 40.800 -0.077 0.000 1.028 16 D HN 0.935 nan 8.370 nan 0.000 0.492 17 T N -3.512 111.043 114.554 0.002 0.000 2.919 17 T HA 0.459 4.823 4.350 0.024 0.000 0.282 17 T C 1.608 176.272 174.700 -0.061 0.000 1.020 17 T CA -0.837 61.252 62.100 -0.018 0.000 0.994 17 T CB 0.879 69.763 68.868 0.027 0.000 1.180 17 T HN -0.104 nan 8.240 nan 0.000 0.566 18 I N -0.256 120.219 120.570 -0.157 0.000 2.194 18 I HA -0.149 4.036 4.170 0.024 0.000 0.246 18 I C 1.997 178.117 176.117 0.004 0.000 1.093 18 I CA 1.632 62.855 61.300 -0.127 0.000 1.355 18 I CB -0.413 37.443 38.000 -0.240 0.000 1.046 18 I HN 0.504 nan 8.210 nan 0.000 0.413 19 F N 0.808 120.685 119.950 -0.121 0.000 2.325 19 F HA 0.002 4.543 4.527 0.024 0.000 0.299 19 F C 2.507 178.169 175.800 -0.231 0.000 1.090 19 F CA 0.764 58.623 58.000 -0.235 0.000 1.392 19 F CB -1.863 36.901 39.000 -0.393 0.000 1.053 19 F HN 0.024 nan 8.300 nan 0.000 0.521 20 G N 0.340 109.169 108.800 0.048 0.000 2.440 20 G HA2 -0.266 3.708 3.960 0.024 0.000 0.218 20 G HA3 -0.266 3.708 3.960 0.024 0.000 0.218 20 G C 1.841 176.748 174.900 0.012 0.000 1.154 20 G CA 0.687 45.818 45.100 0.052 0.000 0.767 20 G HN 0.275 nan 8.290 nan 0.000 0.552 21 K N -0.102 120.295 120.400 -0.004 0.000 2.057 21 K HA 0.031 4.365 4.320 0.024 0.000 0.207 21 K C 2.426 178.994 176.600 -0.053 0.000 1.049 21 K CA 0.966 57.238 56.287 -0.024 0.000 0.931 21 K CB -0.231 32.253 32.500 -0.027 0.000 0.714 21 K HN 0.333 nan 8.250 nan 0.000 0.440 22 I N 1.071 121.592 120.570 -0.082 0.000 2.202 22 I HA -0.268 3.916 4.170 0.024 0.000 0.242 22 I C 2.240 178.268 176.117 -0.147 0.000 1.091 22 I CA 0.952 62.140 61.300 -0.187 0.000 1.368 22 I CB -0.222 37.547 38.000 -0.385 0.000 1.058 22 I HN 0.142 nan 8.210 nan 0.000 0.410 23 I N 0.699 121.218 120.570 -0.086 0.000 2.226 23 I HA -0.253 3.931 4.170 0.024 0.000 0.245 23 I C 2.395 178.503 176.117 -0.015 0.000 1.100 23 I CA 1.614 62.897 61.300 -0.029 0.000 1.374 23 I CB -0.833 37.185 38.000 0.030 0.000 1.057 23 I HN 0.279 nan 8.210 nan 0.000 0.413 24 R N 1.020 121.512 120.500 -0.014 0.000 2.307 24 R HA -0.030 4.325 4.340 0.024 0.000 0.199 24 R C 0.326 176.612 176.300 -0.024 0.000 1.000 24 R CA 0.124 56.219 56.100 -0.010 0.000 1.023 24 R CB 0.069 30.367 30.300 -0.003 0.000 0.908 24 R HN 0.312 nan 8.270 nan 0.000 0.473 25 K N -0.647 119.727 120.400 -0.044 0.000 3.338 25 K HA -0.216 4.118 4.320 0.024 0.000 0.292 25 K C 0.103 176.677 176.600 -0.044 0.000 1.268 25 K CA 1.032 57.288 56.287 -0.052 0.000 0.853 25 K CB -1.372 31.103 32.500 -0.040 0.000 1.342 25 K HN 0.370 nan 8.250 nan 0.000 0.501 26 E N 0.474 120.649 120.200 -0.042 0.000 2.170 26 E HA 0.035 4.399 4.350 0.024 0.000 0.191 26 E C 1.195 177.773 176.600 -0.037 0.000 0.981 26 E CA 1.121 57.502 56.400 -0.033 0.000 0.830 26 E CB 0.104 29.789 29.700 -0.026 0.000 0.775 26 E HN 0.577 nan 8.360 nan 0.000 0.470 27 I N -2.239 118.300 120.570 -0.051 0.000 3.002 27 I HA 0.529 4.713 4.170 0.024 0.000 0.310 27 I C -2.821 173.253 176.117 -0.072 0.000 1.087 27 I CA -3.191 58.078 61.300 -0.050 0.000 1.017 27 I CB 1.954 39.928 38.000 -0.044 0.000 1.226 27 I HN -0.342 nan 8.210 nan 0.000 0.443 28 P HA 0.560 nan 4.420 nan 0.000 0.284 28 P C -1.166 176.076 177.300 -0.097 0.000 1.253 28 P CA -0.236 62.826 63.100 -0.063 0.000 0.800 28 P CB 1.515 33.195 31.700 -0.033 0.000 0.961 29 A N 2.196 124.952 122.820 -0.107 0.000 2.604 29 A HA 0.542 4.877 4.320 0.024 0.000 0.295 29 A C -1.141 176.430 177.584 -0.021 0.000 1.067 29 A CA -0.810 51.153 52.037 -0.124 0.000 0.683 29 A CB 1.266 20.015 19.000 -0.419 0.000 1.281 29 A HN 0.393 nan 8.150 nan 0.000 0.407 30 K N 1.911 122.365 120.400 0.090 0.000 2.244 30 K HA 0.441 4.776 4.320 0.024 0.000 0.263 30 K C -0.934 175.767 176.600 0.168 0.000 1.103 30 K CA 0.165 56.545 56.287 0.154 0.000 0.966 30 K CB 0.486 33.139 32.500 0.255 0.000 1.429 30 K HN 0.561 nan 8.250 nan 0.000 0.434 31 I N 4.566 125.189 120.570 0.087 0.000 2.416 31 I HA 0.058 4.242 4.170 0.024 0.000 0.288 31 I C 1.460 177.594 176.117 0.028 0.000 1.051 31 I CA -0.046 61.299 61.300 0.076 0.000 1.375 31 I CB 0.653 38.678 38.000 0.041 0.000 1.407 31 I HN 0.633 nan 8.210 nan 0.000 0.516 32 I N 3.177 123.735 120.570 -0.020 0.000 4.181 32 I HA 0.398 4.583 4.170 0.024 0.000 0.331 32 I C -0.206 175.928 176.117 0.029 0.000 1.312 32 I CA 0.178 61.434 61.300 -0.073 0.000 1.146 32 I CB 0.789 38.632 38.000 -0.263 0.000 1.074 32 I HN 0.383 nan 8.210 nan 0.000 0.402 33 F N 1.581 121.462 119.950 -0.115 0.000 2.672 33 F HA 0.581 5.131 4.527 0.037 0.000 0.311 33 F C -1.495 174.287 175.800 -0.031 0.000 1.113 33 F CA -0.519 57.431 58.000 -0.084 0.000 0.996 33 F CB 1.664 40.590 39.000 -0.123 0.000 1.286 33 F HN 0.053 nan 8.300 nan 0.000 0.441 34 E N 3.981 123.938 120.200 -0.405 0.000 2.304 34 E HA 0.433 4.797 4.350 0.024 0.000 0.277 34 E C -2.048 174.357 176.600 -0.324 0.000 0.898 34 E CA -0.623 55.690 56.400 -0.144 0.000 0.764 34 E CB 1.949 31.606 29.700 -0.072 0.000 1.216 34 E HN 0.683 nan 8.360 nan 0.000 0.419 35 D N 1.820 122.222 120.400 0.004 0.000 2.781 35 D HA 0.221 4.876 4.640 0.024 0.000 0.295 35 D C 0.080 176.431 176.300 0.086 0.000 1.143 35 D CA -0.428 53.593 54.000 0.036 0.000 1.076 35 D CB 0.279 41.182 40.800 0.172 0.000 1.444 35 D HN 0.224 nan 8.370 nan 0.000 0.567 36 D N -1.182 119.258 120.400 0.067 0.000 2.348 36 D HA -0.012 4.643 4.640 0.024 0.000 0.216 36 D C 1.217 177.558 176.300 0.069 0.000 0.970 36 D CA 1.011 55.040 54.000 0.049 0.000 0.889 36 D CB 0.266 41.078 40.800 0.020 0.000 0.912 36 D HN 0.369 nan 8.370 nan 0.000 0.524 37 Q N -0.973 118.892 119.800 0.108 0.000 2.402 37 Q HA 0.410 4.764 4.340 0.024 0.000 0.231 37 Q C 0.156 176.273 176.000 0.195 0.000 0.888 37 Q CA 0.177 56.047 55.803 0.112 0.000 0.938 37 Q CB 1.307 30.056 28.738 0.018 0.000 1.086 37 Q HN 0.083 nan 8.270 nan 0.000 0.543 38 A N 0.462 123.437 122.820 0.258 0.000 2.609 38 A HA 0.691 5.025 4.320 0.024 0.000 0.291 38 A C -2.166 175.580 177.584 0.270 0.000 1.096 38 A CA -0.536 51.654 52.037 0.256 0.000 0.684 38 A CB 1.472 20.630 19.000 0.263 0.000 1.282 38 A HN 0.083 nan 8.150 nan 0.000 0.412 39 L N 0.272 121.626 121.223 0.218 0.000 2.422 39 L HA 0.896 5.251 4.340 0.024 0.000 0.264 39 L C -0.250 176.728 176.870 0.180 0.000 0.984 39 L CA 0.033 55.014 54.840 0.235 0.000 0.819 39 L CB 1.937 44.120 42.059 0.207 0.000 1.330 39 L HN 1.454 nan 8.230 nan 0.000 0.410 40 A N 3.820 126.746 122.820 0.176 0.000 2.371 40 A HA 0.916 5.251 4.320 0.024 0.000 0.311 40 A C -1.428 176.171 177.584 0.025 0.000 1.068 40 A CA -0.369 51.652 52.037 -0.027 0.000 0.744 40 A CB 0.965 19.900 19.000 -0.109 0.000 1.239 40 A HN 0.774 nan 8.150 nan 0.000 0.435 41 F N -0.556 119.321 119.950 -0.122 0.000 2.693 41 F HA 0.552 5.096 4.527 0.027 0.000 0.309 41 F C -0.524 175.199 175.800 -0.129 0.000 1.129 41 F CA -1.058 56.847 58.000 -0.158 0.000 0.948 41 F CB 0.847 39.784 39.000 -0.105 0.000 1.315 41 F HN 0.569 nan 8.300 nan 0.000 0.447 42 H N 1.581 120.755 119.070 0.173 0.000 2.732 42 H HA 0.080 4.653 4.556 0.027 0.000 0.351 42 H C -0.542 174.842 175.328 0.093 0.000 1.090 42 H CA 0.378 56.497 56.048 0.118 0.000 1.431 42 H CB 1.085 30.907 29.762 0.101 0.000 1.447 42 H HN 0.675 nan 8.280 nan 0.000 0.582 43 D N 2.310 122.744 120.400 0.057 0.000 2.389 43 D HA -0.056 4.598 4.640 0.024 0.000 0.247 43 D C 1.186 177.494 176.300 0.013 0.000 1.128 43 D CA -0.141 53.807 54.000 -0.088 0.000 0.884 43 D CB 0.998 41.444 40.800 -0.590 0.000 1.194 43 D HN 0.526 nan 8.370 nan 0.000 0.441 44 I N 1.866 122.473 120.570 0.063 0.000 2.830 44 I HA -0.146 4.039 4.170 0.024 0.000 0.263 44 I C 0.388 176.531 176.117 0.042 0.000 1.230 44 I CA 0.683 62.023 61.300 0.066 0.000 1.480 44 I CB 0.279 38.329 38.000 0.082 0.000 1.095 44 I HN 0.119 nan 8.210 nan 0.000 0.455 45 S N 2.912 118.626 115.700 0.023 0.000 2.062 45 S HA 0.342 4.826 4.470 0.024 0.000 0.163 45 S C -2.410 172.229 174.600 0.065 0.000 1.612 45 S CA -0.961 57.269 58.200 0.049 0.000 1.251 45 S CB 0.540 63.782 63.200 0.070 0.000 1.174 45 S HN 0.141 nan 8.310 nan 0.000 0.428 46 P HA 0.158 nan 4.420 nan 0.000 0.271 46 P C -0.175 177.300 177.300 0.292 0.000 1.216 46 P CA -0.128 63.093 63.100 0.202 0.000 0.771 46 P CB 0.798 32.590 31.700 0.152 0.000 0.864 47 Q N 0.421 120.511 119.800 0.483 0.000 2.247 47 Q HA 0.421 4.776 4.340 0.024 0.000 0.211 47 Q C 0.440 176.484 176.000 0.073 0.000 0.861 47 Q CA 0.026 55.933 55.803 0.174 0.000 0.949 47 Q CB 0.939 29.712 28.738 0.057 0.000 1.115 47 Q HN 0.601 nan 8.270 nan 0.000 0.507 48 A N 0.167 123.054 122.820 0.113 0.000 2.599 48 A HA 0.572 4.906 4.320 0.024 0.000 0.290 48 A C -2.293 175.358 177.584 0.111 0.000 1.101 48 A CA -1.046 51.033 52.037 0.070 0.000 0.674 48 A CB 0.684 19.693 19.000 0.015 0.000 1.277 48 A HN -0.188 nan 8.150 nan 0.000 0.419 49 P HA -0.012 nan 4.420 nan 0.000 0.216 49 P C 0.401 177.777 177.300 0.127 0.000 1.150 49 P CA 1.601 64.755 63.100 0.090 0.000 0.837 49 P CB 0.181 31.922 31.700 0.069 0.000 0.786 50 T N -0.478 114.173 114.554 0.161 0.000 2.792 50 T HA 0.342 4.706 4.350 0.024 0.000 0.280 50 T C -0.928 173.943 174.700 0.286 0.000 0.990 50 T CA -0.391 61.858 62.100 0.248 0.000 0.960 50 T CB 0.633 69.655 68.868 0.258 0.000 0.939 50 T HN 0.092 nan 8.240 nan 0.000 0.439 51 H N 3.583 122.784 119.070 0.218 0.000 3.277 51 H HA 0.481 5.050 4.556 0.022 0.000 0.329 51 H C -1.489 173.952 175.328 0.187 0.000 1.034 51 H CA -1.063 55.053 56.048 0.115 0.000 1.530 51 H CB 0.557 30.378 29.762 0.099 0.000 1.837 51 H HN 0.610 nan 8.280 nan 0.000 0.493 52 F N 3.232 123.288 119.950 0.177 0.000 2.640 52 F HA 0.687 5.225 4.527 0.019 0.000 0.324 52 F C -1.971 173.697 175.800 -0.221 0.000 1.077 52 F CA -1.311 56.612 58.000 -0.130 0.000 0.965 52 F CB 1.295 40.114 39.000 -0.301 0.000 1.351 52 F HN 0.193 nan 8.300 nan 0.000 0.487 53 L N 2.145 123.154 121.223 -0.357 0.000 2.342 53 L HA 0.779 5.133 4.340 0.024 0.000 0.271 53 L C -1.053 175.522 176.870 -0.491 0.000 1.008 53 L CA -1.378 53.107 54.840 -0.593 0.000 0.818 53 L CB 2.062 43.529 42.059 -0.986 0.000 1.296 53 L HN 0.542 nan 8.230 nan 0.000 0.427 54 V N 3.655 123.369 119.914 -0.335 0.000 2.444 54 V HA 0.524 4.658 4.120 0.024 0.000 0.294 54 V C -0.178 175.827 176.094 -0.148 0.000 1.022 54 V CA -0.523 61.653 62.300 -0.207 0.000 0.850 54 V CB 1.803 33.544 31.823 -0.137 0.000 0.992 54 V HN 0.626 nan 8.190 nan 0.000 0.426 55 I N 2.895 123.424 120.570 -0.068 0.000 2.689 55 I HA 0.789 4.973 4.170 0.024 0.000 0.299 55 I C -2.762 173.452 176.117 0.162 0.000 1.059 55 I CA -2.700 58.643 61.300 0.071 0.000 1.055 55 I CB 2.959 40.981 38.000 0.036 0.000 1.243 55 I HN 0.366 nan 8.210 nan 0.000 0.425 56 P HA 0.223 nan 4.420 nan 0.000 0.278 56 P C -0.483 177.006 177.300 0.316 0.000 1.238 56 P CA -0.334 62.898 63.100 0.221 0.000 0.794 56 P CB 1.455 33.241 31.700 0.142 0.000 0.955 57 K N 0.897 121.431 120.400 0.224 0.000 2.155 57 K HA -0.070 4.265 4.320 0.024 0.000 0.203 57 K C 1.162 177.900 176.600 0.230 0.000 1.052 57 K CA 0.902 57.319 56.287 0.218 0.000 0.948 57 K CB -0.052 32.537 32.500 0.147 0.000 0.728 57 K HN 0.420 nan 8.250 nan 0.000 0.448 58 K N 1.871 122.366 120.400 0.159 0.000 2.401 58 K HA -0.080 4.254 4.320 0.024 0.000 0.278 58 K C -0.424 176.213 176.600 0.061 0.000 1.018 58 K CA 0.008 56.361 56.287 0.110 0.000 0.981 58 K CB 0.436 32.965 32.500 0.049 0.000 0.933 58 K HN 0.108 nan 8.250 nan 0.000 0.477 59 H N 6.638 125.705 119.070 -0.006 0.000 3.118 59 H HA 0.131 4.705 4.556 0.030 0.000 0.266 59 H C -0.737 174.487 175.328 -0.174 0.000 1.465 59 H CA -0.208 55.753 56.048 -0.146 0.000 1.460 59 H CB -0.272 29.496 29.762 0.010 0.000 1.661 59 H HN 0.444 nan 8.280 nan 0.000 0.516 60 I N 3.552 123.646 120.570 -0.793 0.000 2.336 60 I HA -0.043 4.142 4.170 0.024 0.000 0.292 60 I C 1.506 177.234 176.117 -0.650 0.000 0.991 60 I CA -0.292 60.671 61.300 -0.563 0.000 1.227 60 I CB 1.799 39.640 38.000 -0.265 0.000 1.366 60 I HN 0.433 nan 8.210 nan 0.000 0.466 61 S N 5.201 120.625 115.700 -0.459 0.000 2.383 61 S HA -0.051 4.433 4.470 0.024 0.000 0.227 61 S C 0.490 175.109 174.600 0.031 0.000 1.026 61 S CA 1.004 59.127 58.200 -0.129 0.000 0.981 61 S CB 0.130 63.390 63.200 0.099 0.000 0.818 61 S HN 0.779 nan 8.310 nan 0.000 0.472 62 Q N -1.554 118.240 119.800 -0.011 0.000 2.702 62 Q HA 0.288 4.642 4.340 0.024 0.000 0.289 62 Q C 0.126 176.114 176.000 -0.021 0.000 0.923 62 Q CA -0.652 55.151 55.803 0.000 0.000 0.787 62 Q CB 0.267 29.051 28.738 0.077 0.000 1.476 62 Q HN 0.113 nan 8.270 nan 0.000 0.402 63 I N 2.102 122.656 120.570 -0.028 0.000 2.361 63 I HA -0.230 3.954 4.170 0.024 0.000 0.251 63 I C 2.119 178.230 176.117 -0.009 0.000 1.133 63 I CA 2.512 63.797 61.300 -0.025 0.000 1.413 63 I CB -0.023 37.958 38.000 -0.031 0.000 1.073 63 I HN 0.796 nan 8.210 nan 0.000 0.424 64 S N 0.242 115.945 115.700 0.006 0.000 2.507 64 S HA 0.045 4.529 4.470 0.024 0.000 0.235 64 S C 1.873 176.481 174.600 0.013 0.000 0.988 64 S CA 0.608 58.816 58.200 0.013 0.000 0.944 64 S CB -0.573 62.644 63.200 0.028 0.000 0.762 64 S HN 0.440 nan 8.310 nan 0.000 0.526 65 A N 0.665 123.490 122.820 0.008 0.000 2.267 65 A HA 0.754 5.088 4.320 0.024 0.000 0.213 65 A C 1.126 178.699 177.584 -0.017 0.000 1.192 65 A CA 0.189 52.226 52.037 0.000 0.000 0.851 65 A CB -0.531 18.470 19.000 0.002 0.000 0.881 65 A HN 0.744 nan 8.150 nan 0.000 0.494 66 A N 0.663 123.470 122.820 -0.022 0.000 2.445 66 A HA 0.477 4.812 4.320 0.024 0.000 0.242 66 A C 0.178 177.755 177.584 -0.012 0.000 1.075 66 A CA -0.033 51.990 52.037 -0.024 0.000 0.777 66 A CB 0.189 19.175 19.000 -0.022 0.000 1.013 66 A HN 0.383 nan 8.150 nan 0.000 0.493 67 E N 0.660 120.854 120.200 -0.010 0.000 2.243 67 E HA 0.168 4.532 4.350 0.024 0.000 0.260 67 E C -0.003 176.596 176.600 -0.001 0.000 0.985 67 E CA -0.768 55.630 56.400 -0.004 0.000 0.858 67 E CB 0.643 30.342 29.700 -0.002 0.000 1.210 67 E HN 0.643 nan 8.360 nan 0.000 0.411 68 D N 0.953 121.354 120.400 0.001 0.000 2.158 68 D HA -0.157 4.497 4.640 0.024 0.000 0.197 68 D C 1.443 177.745 176.300 0.003 0.000 0.995 68 D CA 1.609 55.611 54.000 0.002 0.000 0.846 68 D CB -0.065 40.737 40.800 0.003 0.000 0.941 68 D HN 0.488 nan 8.370 nan 0.000 0.456 69 A N 0.792 123.614 122.820 0.002 0.000 2.172 69 A HA -0.124 4.210 4.320 0.024 0.000 0.216 69 A C 1.378 178.964 177.584 0.002 0.000 1.154 69 A CA 0.928 52.966 52.037 0.002 0.000 0.701 69 A CB -0.060 18.942 19.000 0.002 0.000 0.789 69 A HN 0.019 nan 8.150 nan 0.000 0.465 70 D N -0.020 120.380 120.400 0.001 0.000 2.349 70 D HA -0.022 4.633 4.640 0.024 0.000 0.224 70 D C 1.377 177.682 176.300 0.008 0.000 1.029 70 D CA 0.257 54.259 54.000 0.002 0.000 0.879 70 D CB -0.077 40.720 40.800 -0.005 0.000 0.906 70 D HN 0.615 nan 8.370 nan 0.000 0.528 71 E N 0.670 120.875 120.200 0.008 0.000 2.049 71 E HA -0.193 4.171 4.350 0.024 0.000 0.198 71 E C 1.899 178.511 176.600 0.020 0.000 1.007 71 E CA 1.184 57.591 56.400 0.012 0.000 0.809 71 E CB -0.090 29.616 29.700 0.009 0.000 0.749 71 E HN 0.077 nan 8.360 nan 0.000 0.450 72 S N 0.519 116.231 115.700 0.019 0.000 2.402 72 S HA -0.120 4.365 4.470 0.024 0.000 0.229 72 S C 1.976 176.605 174.600 0.048 0.000 1.021 72 S CA 0.598 58.815 58.200 0.027 0.000 0.974 72 S CB -0.081 63.125 63.200 0.010 0.000 0.800 72 S HN 0.177 nan 8.310 nan 0.000 0.484 73 L N 1.673 122.919 121.223 0.037 0.000 2.056 73 L HA 0.127 4.482 4.340 0.024 0.000 0.207 73 L C 2.096 179.020 176.870 0.091 0.000 1.078 73 L CA 1.669 56.548 54.840 0.066 0.000 0.749 73 L CB -0.752 41.330 42.059 0.038 0.000 0.901 73 L HN 0.378 nan 8.230 nan 0.000 0.433 74 L N -0.594 120.659 121.223 0.050 0.000 2.042 74 L HA -0.140 4.214 4.340 0.024 0.000 0.210 74 L C 2.533 179.426 176.870 0.037 0.000 1.076 74 L CA 1.363 56.224 54.840 0.035 0.000 0.749 74 L CB -1.468 40.600 42.059 0.015 0.000 0.893 74 L HN 0.470 nan 8.230 nan 0.000 0.432 75 G N -1.459 107.370 108.800 0.047 0.000 2.422 75 G HA2 -0.329 3.645 3.960 0.024 0.000 0.218 75 G HA3 -0.329 3.645 3.960 0.024 0.000 0.218 75 G C 1.340 176.274 174.900 0.057 0.000 1.146 75 G CA 0.889 46.014 45.100 0.043 0.000 0.769 75 G HN 0.402 nan 8.290 nan 0.000 0.547 76 H N 0.607 119.670 119.070 -0.012 0.000 2.387 76 H HA 0.050 4.603 4.556 -0.004 0.000 0.299 76 H C 2.521 177.818 175.328 -0.053 0.000 1.099 76 H CA 1.294 57.329 56.048 -0.021 0.000 1.315 76 H CB -0.191 29.572 29.762 0.003 0.000 1.380 76 H HN 0.295 nan 8.280 nan 0.000 0.513 77 L N -0.771 120.430 121.223 -0.037 0.000 2.042 77 L HA -0.231 4.124 4.340 0.024 0.000 0.210 77 L C 2.510 179.282 176.870 -0.164 0.000 1.076 77 L CA 1.699 56.470 54.840 -0.114 0.000 0.749 77 L CB -0.449 41.584 42.059 -0.043 0.000 0.893 77 L HN 0.365 nan 8.230 nan 0.000 0.432 78 M N -0.711 118.828 119.600 -0.102 0.000 2.200 78 M HA -0.150 4.345 4.480 0.024 0.000 0.265 78 M C 2.249 178.480 176.300 -0.114 0.000 1.066 78 M CA 1.654 56.903 55.300 -0.085 0.000 1.127 78 M CB -0.235 32.351 32.600 -0.024 0.000 1.379 78 M HN 0.148 nan 8.290 nan 0.000 0.420 79 I N -0.668 119.815 120.570 -0.145 0.000 2.252 79 I HA -0.230 3.954 4.170 0.024 0.000 0.245 79 I C 2.264 178.203 176.117 -0.297 0.000 1.102 79 I CA 0.891 62.093 61.300 -0.163 0.000 1.385 79 I CB -0.333 37.596 38.000 -0.119 0.000 1.064 79 I HN 0.028 nan 8.210 nan 0.000 0.414 80 V N 0.982 120.591 119.914 -0.507 0.000 2.287 80 V HA -0.264 3.871 4.120 0.024 0.000 0.248 80 V C 2.601 178.426 176.094 -0.448 0.000 1.053 80 V CA 2.277 64.142 62.300 -0.726 0.000 1.027 80 V CB -1.544 29.697 31.823 -0.970 0.000 0.646 80 V HN 0.589 nan 8.190 nan 0.000 0.447 81 G N -0.369 108.274 108.800 -0.261 0.000 2.440 81 G HA2 -0.342 3.632 3.960 0.024 0.000 0.218 81 G HA3 -0.342 3.632 3.960 0.024 0.000 0.218 81 G C 1.625 176.434 174.900 -0.152 0.000 1.154 81 G CA 1.179 46.209 45.100 -0.117 0.000 0.767 81 G HN 0.521 nan 8.290 nan 0.000 0.552 82 K N 0.673 120.995 120.400 -0.130 0.000 2.032 82 K HA -0.152 4.182 4.320 0.024 0.000 0.209 82 K C 2.458 179.041 176.600 -0.028 0.000 1.048 82 K CA 1.620 57.901 56.287 -0.011 0.000 0.927 82 K CB -0.232 32.293 32.500 0.040 0.000 0.712 82 K HN 0.259 nan 8.250 nan 0.000 0.441 83 K N 0.169 120.508 120.400 -0.100 0.000 2.026 83 K HA -0.135 4.200 4.320 0.024 0.000 0.208 83 K C 2.342 178.884 176.600 -0.097 0.000 1.048 83 K CA 1.718 57.955 56.287 -0.084 0.000 0.929 83 K CB -0.252 32.180 32.500 -0.112 0.000 0.713 83 K HN 0.268 nan 8.250 nan 0.000 0.439 84 C N 0.714 119.895 119.300 -0.198 0.000 2.429 84 C HA -0.095 4.379 4.460 0.024 0.000 0.277 84 C C 2.933 177.795 174.990 -0.213 0.000 1.262 84 C CA 0.797 59.623 59.018 -0.319 0.000 1.733 84 C CB -0.981 26.320 27.740 -0.731 0.000 2.010 84 C HN 0.554 nan 8.230 nan 0.000 0.483 85 A N 0.643 123.447 122.820 -0.027 0.000 1.908 85 A HA -0.019 4.316 4.320 0.024 0.000 0.218 85 A C 2.359 179.992 177.584 0.082 0.000 1.181 85 A CA 2.283 54.367 52.037 0.078 0.000 0.627 85 A CB -0.880 18.105 19.000 -0.025 0.000 0.818 85 A HN 0.599 nan 8.150 nan 0.000 0.445 86 A N -0.122 122.733 122.820 0.058 0.000 1.898 86 A HA -0.155 4.179 4.320 0.024 0.000 0.216 86 A C 1.771 179.373 177.584 0.029 0.000 1.181 86 A CA 1.789 53.861 52.037 0.058 0.000 0.620 86 A CB -0.586 18.443 19.000 0.048 0.000 0.819 86 A HN 0.447 nan 8.150 nan 0.000 0.442 87 D N 0.103 120.501 120.400 -0.004 0.000 2.149 87 D HA -0.108 4.546 4.640 0.024 0.000 0.198 87 D C 1.544 177.841 176.300 -0.005 0.000 0.990 87 D CA 1.021 55.014 54.000 -0.011 0.000 0.839 87 D CB -0.271 40.504 40.800 -0.042 0.000 0.948 87 D HN 0.455 nan 8.370 nan 0.000 0.460 88 L N -0.580 120.638 121.223 -0.008 0.000 2.612 88 L HA 0.192 4.546 4.340 0.024 0.000 0.230 88 L C 1.281 178.188 176.870 0.063 0.000 1.140 88 L CA 0.217 55.075 54.840 0.030 0.000 0.896 88 L CB -0.081 42.001 42.059 0.038 0.000 1.065 88 L HN 0.080 nan 8.230 nan 0.000 0.447 89 G N 0.637 109.472 108.800 0.058 0.000 2.160 89 G HA2 -0.277 3.698 3.960 0.024 0.000 0.244 89 G HA3 -0.277 3.698 3.960 0.024 0.000 0.244 89 G C 0.294 175.244 174.900 0.083 0.000 1.022 89 G CA -0.277 44.860 45.100 0.062 0.000 0.741 89 G HN 0.288 nan 8.290 nan 0.000 0.508 90 L N 0.091 121.384 121.223 0.117 0.000 2.533 90 L HA 0.202 4.557 4.340 0.024 0.000 0.239 90 L C 1.970 178.915 176.870 0.125 0.000 1.376 90 L CA -0.134 54.796 54.840 0.151 0.000 1.240 90 L CB -0.150 42.056 42.059 0.245 0.000 1.487 90 L HN 0.219 nan 8.230 nan 0.000 0.419 91 K N 0.321 120.766 120.400 0.075 0.000 2.211 91 K HA -0.109 4.225 4.320 0.024 0.000 0.203 91 K C 1.433 178.048 176.600 0.024 0.000 1.050 91 K CA 1.058 57.373 56.287 0.047 0.000 0.945 91 K CB 0.119 32.639 32.500 0.033 0.000 0.732 91 K HN 0.387 nan 8.250 nan 0.000 0.451 92 K N 0.180 120.595 120.400 0.025 0.000 2.404 92 K HA 0.085 4.419 4.320 0.024 0.000 0.194 92 K C 0.401 176.984 176.600 -0.029 0.000 1.023 92 K CA 0.193 56.479 56.287 -0.002 0.000 1.094 92 K CB 0.903 33.406 32.500 0.005 0.000 0.841 92 K HN 0.270 nan 8.250 nan 0.000 0.523 93 G N 0.938 109.723 108.800 -0.024 0.000 2.384 93 G HA2 -0.087 3.888 3.960 0.024 0.000 0.668 93 G HA3 -0.087 3.888 3.960 0.024 0.000 0.668 93 G C -1.630 173.249 174.900 -0.036 0.000 1.280 93 G CA -0.751 44.263 45.100 -0.144 0.000 0.992 93 G HN 0.169 nan 8.290 nan 0.000 0.512 94 Y N -2.574 117.717 120.300 -0.016 0.000 2.677 94 Y HA 0.871 5.430 4.550 0.015 0.000 0.334 94 Y C -0.650 175.224 175.900 -0.044 0.000 1.196 94 Y CA -1.214 56.869 58.100 -0.028 0.000 1.059 94 Y CB 1.057 39.501 38.460 -0.027 0.000 1.315 94 Y HN 0.877 nan 8.280 nan 0.000 0.455 95 R N 2.329 122.972 120.500 0.239 0.000 2.494 95 R HA 0.738 5.092 4.340 0.024 0.000 0.305 95 R C -1.527 174.866 176.300 0.155 0.000 0.959 95 R CA -0.755 55.432 56.100 0.146 0.000 0.864 95 R CB 1.326 31.660 30.300 0.058 0.000 1.159 95 R HN 0.947 nan 8.270 nan 0.000 0.446 96 M N 4.071 123.756 119.600 0.142 0.000 2.300 96 M HA 0.412 4.907 4.480 0.024 0.000 0.348 96 M C -1.140 175.174 176.300 0.024 0.000 1.151 96 M CA -0.924 54.405 55.300 0.049 0.000 1.046 96 M CB 2.161 34.805 32.600 0.073 0.000 1.647 96 M HN 0.291 nan 8.290 nan 0.000 0.451 97 V N 3.590 123.510 119.914 0.011 0.000 2.686 97 V HA 0.571 4.705 4.120 0.024 0.000 0.306 97 V C -0.838 175.284 176.094 0.046 0.000 1.065 97 V CA -0.815 61.489 62.300 0.006 0.000 0.894 97 V CB 2.363 34.144 31.823 -0.070 0.000 1.004 97 V HN 0.613 nan 8.190 nan 0.000 0.424 98 V N 3.748 123.660 119.914 -0.003 0.000 2.487 98 V HA 0.537 4.672 4.120 0.024 0.000 0.298 98 V C -0.532 175.523 176.094 -0.065 0.000 1.028 98 V CA -0.783 61.492 62.300 -0.041 0.000 0.860 98 V CB 2.089 33.877 31.823 -0.058 0.000 0.991 98 V HN 0.862 nan 8.190 nan 0.000 0.427 99 N N 3.163 121.800 118.700 -0.105 0.000 2.456 99 N HA 0.501 5.255 4.740 0.024 0.000 0.288 99 N C -0.587 174.853 175.510 -0.117 0.000 1.059 99 N CA -0.476 52.516 53.050 -0.097 0.000 0.946 99 N CB 2.092 40.535 38.487 -0.073 0.000 1.150 99 N HN 0.800 nan 8.380 nan 0.000 0.479 100 E N 0.999 121.156 120.200 -0.071 0.000 2.216 100 E HA 0.571 4.935 4.350 0.024 0.000 0.260 100 E C 0.319 176.915 176.600 -0.007 0.000 0.880 100 E CA -0.517 55.853 56.400 -0.050 0.000 0.765 100 E CB 0.554 30.239 29.700 -0.025 0.000 1.174 100 E HN 0.724 nan 8.360 nan 0.000 0.417 101 G N 2.979 111.797 108.800 0.031 0.000 2.697 101 G HA2 -0.331 3.643 3.960 0.024 0.000 0.240 101 G HA3 -0.331 3.643 3.960 0.024 0.000 0.240 101 G C 0.938 175.905 174.900 0.111 0.000 1.346 101 G CA 0.225 45.412 45.100 0.145 0.000 0.887 101 G HN 1.099 nan 8.290 nan 0.000 0.569 102 S N -1.107 114.666 115.700 0.121 0.000 2.357 102 S HA -0.066 4.419 4.470 0.024 0.000 0.221 102 S C 1.656 176.282 174.600 0.044 0.000 1.031 102 S CA 2.094 60.348 58.200 0.090 0.000 0.982 102 S CB -0.168 63.077 63.200 0.076 0.000 0.853 102 S HN 0.614 nan 8.310 nan 0.000 0.458 103 D N 1.963 122.379 120.400 0.028 0.000 2.219 103 D HA 0.072 4.727 4.640 0.024 0.000 0.205 103 D C 2.030 178.325 176.300 -0.009 0.000 0.970 103 D CA 1.205 55.208 54.000 0.005 0.000 0.851 103 D CB -0.860 39.939 40.800 -0.002 0.000 0.943 103 D HN 0.588 nan 8.370 nan 0.000 0.488 104 G N -0.537 108.259 108.800 -0.007 0.000 2.534 104 G HA2 0.126 4.101 3.960 0.024 0.000 0.217 104 G HA3 0.126 4.101 3.960 0.024 0.000 0.217 104 G C 1.199 176.082 174.900 -0.028 0.000 1.128 104 G CA 0.657 45.741 45.100 -0.027 0.000 0.784 104 G HN 0.456 nan 8.290 nan 0.000 0.542 105 G N -0.928 107.870 108.800 -0.004 0.000 2.132 105 G HA2 -0.263 3.711 3.960 0.024 0.000 0.228 105 G HA3 -0.263 3.711 3.960 0.024 0.000 0.228 105 G C 0.133 175.049 174.900 0.027 0.000 1.000 105 G CA 0.342 45.449 45.100 0.011 0.000 0.693 105 G HN 0.761 nan 8.290 nan 0.000 0.515 106 Q N -0.057 119.741 119.800 -0.003 0.000 2.304 106 Q HA 0.622 4.977 4.340 0.024 0.000 0.260 106 Q C 0.793 176.784 176.000 -0.014 0.000 0.965 106 Q CA 0.447 56.213 55.803 -0.062 0.000 0.898 106 Q CB 0.566 29.142 28.738 -0.270 0.000 1.196 106 Q HN 0.156 nan 8.270 nan 0.000 0.402 107 S N 2.177 117.894 115.700 0.030 0.000 2.787 107 S HA 0.198 4.682 4.470 0.024 0.000 0.255 107 S C -0.904 173.736 174.600 0.068 0.000 1.051 107 S CA -0.292 57.968 58.200 0.101 0.000 1.124 107 S CB 1.171 64.424 63.200 0.089 0.000 1.104 107 S HN 0.431 nan 8.310 nan 0.000 0.623 108 V N 2.314 122.203 119.914 -0.042 0.000 2.444 108 V HA 0.404 4.538 4.120 0.024 0.000 0.294 108 V C -1.282 174.768 176.094 -0.073 0.000 1.022 108 V CA -0.576 61.648 62.300 -0.127 0.000 0.850 108 V CB 1.123 32.571 31.823 -0.626 0.000 0.992 108 V HN 0.369 nan 8.190 nan 0.000 0.426 109 Y N 4.120 124.479 120.300 0.098 0.000 2.826 109 Y HA 0.417 4.983 4.550 0.027 0.000 0.371 109 Y C 0.388 176.465 175.900 0.295 0.000 1.252 109 Y CA -0.095 58.109 58.100 0.174 0.000 1.813 109 Y CB -0.164 38.371 38.460 0.126 0.000 1.913 109 Y HN 0.734 nan 8.280 nan 0.000 0.447 110 H N -0.910 118.292 119.070 0.220 0.000 2.934 110 H HA 0.412 4.981 4.556 0.022 0.000 0.340 110 H C -1.227 174.313 175.328 0.354 0.000 1.008 110 H CA -0.911 55.312 56.048 0.292 0.000 1.317 110 H CB 1.263 31.276 29.762 0.418 0.000 1.670 110 H HN 0.146 nan 8.280 nan 0.000 0.516 111 V N 6.955 127.005 119.914 0.226 0.000 2.599 111 V HA 0.121 4.256 4.120 0.024 0.000 0.300 111 V C -0.600 175.722 176.094 0.380 0.000 1.034 111 V CA 0.576 62.994 62.300 0.195 0.000 1.115 111 V CB 0.036 31.863 31.823 0.008 0.000 0.934 111 V HN 0.884 nan 8.190 nan 0.000 0.485 112 H N 5.281 124.418 119.070 0.111 0.000 2.856 112 H HA 0.421 4.993 4.556 0.026 0.000 0.355 112 H C -1.284 173.989 175.328 -0.092 0.000 1.079 112 H CA -1.323 54.722 56.048 -0.005 0.000 1.240 112 H CB 1.485 31.250 29.762 0.005 0.000 1.701 112 H HN 0.582 nan 8.280 nan 0.000 0.527 113 L N 4.334 125.497 121.223 -0.099 0.000 2.257 113 L HA 0.256 4.610 4.340 0.024 0.000 0.290 113 L C -0.189 176.553 176.870 -0.213 0.000 1.044 113 L CA -0.222 54.540 54.840 -0.130 0.000 0.810 113 L CB 0.326 42.315 42.059 -0.116 0.000 1.193 113 L HN 0.632 nan 8.230 nan 0.000 0.425 114 H N 4.384 123.383 119.070 -0.119 0.000 2.582 114 H HA 0.418 4.987 4.556 0.022 0.000 0.345 114 H C -0.849 174.288 175.328 -0.318 0.000 1.104 114 H CA -0.434 55.532 56.048 -0.137 0.000 1.390 114 H CB 1.571 31.315 29.762 -0.030 0.000 1.461 114 H HN 0.382 nan 8.280 nan 0.000 0.551 115 V N 5.464 125.106 119.914 -0.454 0.000 2.443 115 V HA 0.231 4.365 4.120 0.024 0.000 0.293 115 V C -0.420 175.374 176.094 -0.500 0.000 1.021 115 V CA -0.650 61.237 62.300 -0.689 0.000 0.848 115 V CB 1.550 32.523 31.823 -1.416 0.000 0.998 115 V HN 0.428 nan 8.190 nan 0.000 0.424 116 L N 4.334 125.411 121.223 -0.244 0.000 2.362 116 L HA 1.029 5.383 4.340 0.024 0.000 0.275 116 L C 0.527 177.403 176.870 0.010 0.000 0.998 116 L CA 0.192 54.940 54.840 -0.154 0.000 0.820 116 L CB 2.052 43.962 42.059 -0.248 0.000 1.270 116 L HN 0.831 nan 8.230 nan 0.000 0.415 117 G N -0.342 108.496 108.800 0.063 0.000 2.561 117 G HA2 0.516 4.491 3.960 0.024 0.000 0.310 117 G HA3 0.516 4.491 3.960 0.024 0.000 0.310 117 G C 0.118 175.076 174.900 0.096 0.000 1.292 117 G CA 0.104 45.269 45.100 0.107 0.000 0.811 117 G HN 0.945 nan 8.290 nan 0.000 0.482 118 G N -1.056 107.799 108.800 0.091 0.000 2.157 118 G HA2 0.039 4.013 3.960 0.024 0.000 0.248 118 G HA3 0.039 4.013 3.960 0.024 0.000 0.248 118 G C 0.306 175.237 174.900 0.052 0.000 0.979 118 G CA 1.578 46.722 45.100 0.074 0.000 0.650 118 G HN 1.619 nan 8.290 nan 0.000 0.529 119 R N -1.699 118.827 120.500 0.043 0.000 2.716 119 R HA 0.687 5.041 4.340 0.024 0.000 0.271 119 R C -0.575 175.739 176.300 0.023 0.000 1.028 119 R CA -1.025 55.093 56.100 0.030 0.000 0.883 119 R CB 0.513 30.830 30.300 0.028 0.000 1.250 119 R HN 0.128 nan 8.270 nan 0.000 0.465 120 Q N 1.934 121.743 119.800 0.016 0.000 2.274 120 Q HA 0.136 4.490 4.340 0.024 0.000 0.280 120 Q C -0.688 175.323 176.000 0.018 0.000 1.047 120 Q CA 0.493 56.302 55.803 0.011 0.000 0.907 120 Q CB 0.687 29.430 28.738 0.008 0.000 1.171 120 Q HN 0.497 nan 8.270 nan 0.000 0.381 121 M N 3.415 123.027 119.600 0.020 0.000 2.249 121 M HA 0.288 4.783 4.480 0.024 0.000 0.351 121 M C 0.037 176.380 176.300 0.072 0.000 1.180 121 M CA -0.084 55.239 55.300 0.039 0.000 1.127 121 M CB 0.701 33.326 32.600 0.041 0.000 1.546 121 M HN 0.747 nan 8.290 nan 0.000 0.461 122 N N 0.807 119.566 118.700 0.098 0.000 2.538 122 N HA 0.492 5.247 4.740 0.024 0.000 0.292 122 N C -1.676 174.011 175.510 0.295 0.000 1.262 122 N CA -0.605 52.528 53.050 0.137 0.000 0.976 122 N CB 1.728 40.263 38.487 0.079 0.000 1.161 122 N HN 0.610 nan 8.380 nan 0.000 0.598 123 W N 1.572 122.856 121.300 -0.028 0.000 3.129 123 W HA 0.371 5.041 4.660 0.018 0.000 0.333 123 W C -2.311 174.194 176.519 -0.024 0.000 1.141 123 W CA -1.254 56.074 57.345 -0.028 0.000 1.224 123 W CB 1.456 30.899 29.460 -0.027 0.000 1.393 123 W HN 0.498 nan 8.180 nan 0.000 0.499 124 P HA 0.194 nan 4.420 nan 0.000 0.273 124 P C -2.454 174.526 177.300 -0.534 0.000 1.250 124 P CA -0.739 61.873 63.100 -0.813 0.000 0.793 124 P CB 0.562 31.919 31.700 -0.571 0.000 1.011 125 P HA 0.197 nan 4.420 nan 0.000 0.219 125 P C -0.073 177.077 177.300 -0.249 0.000 1.832 125 P CA 0.365 63.268 63.100 -0.328 0.000 1.014 125 P CB -0.047 31.463 31.700 -0.316 0.000 1.939 126 G N 0.000 108.680 108.800 -0.200 0.000 5.446 126 G HA2 0.000 3.974 3.960 0.024 0.000 0.244 126 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 126 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925