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 3rhn_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 0.000 176.304 176.300 0.007 0.000 0.893 12 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 12 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 13 P HA 0.764 nan 4.420 nan 0.000 0.282 13 P C 0.820 178.152 177.300 0.053 0.000 1.259 13 P CA 0.844 63.965 63.100 0.035 0.000 0.826 13 P CB 1.536 33.257 31.700 0.036 0.000 1.064 14 G N -0.987 107.871 108.800 0.097 0.000 2.316 14 G HA2 0.307 4.264 3.960 -0.005 0.000 0.203 14 G HA3 0.307 4.264 3.960 -0.005 0.000 0.203 14 G C 0.388 175.418 174.900 0.218 0.000 0.999 14 G CA 0.096 45.293 45.100 0.161 0.000 0.649 14 G HN 1.305 nan 8.290 nan 0.000 0.489 15 G N -0.513 108.328 108.800 0.068 0.000 2.612 15 G HA2 0.273 4.231 3.960 -0.005 0.000 0.686 15 G HA3 0.273 4.231 3.960 -0.005 0.000 0.686 15 G C -0.351 174.499 174.900 -0.083 0.000 1.274 15 G CA 0.429 45.462 45.100 -0.112 0.000 0.849 15 G HN 0.758 nan 8.290 nan 0.000 0.595 16 D N -0.015 120.285 120.400 -0.167 0.000 2.340 16 D HA 0.296 4.934 4.640 -0.005 0.000 0.217 16 D C 1.668 177.943 176.300 -0.041 0.000 1.081 16 D CA 0.845 54.798 54.000 -0.078 0.000 0.842 16 D CB 0.484 41.238 40.800 -0.077 0.000 0.934 16 D HN 0.740 nan 8.370 nan 0.000 0.511 17 T N -1.566 112.981 114.554 -0.013 0.000 2.810 17 T HA 0.218 4.565 4.350 -0.005 0.000 0.277 17 T C 1.475 176.153 174.700 -0.037 0.000 0.973 17 T CA -0.747 61.332 62.100 -0.035 0.000 0.949 17 T CB 0.857 69.696 68.868 -0.048 0.000 1.075 17 T HN -0.104 nan 8.240 nan 0.000 0.537 18 I N -1.055 119.459 120.570 -0.093 0.000 2.454 18 I HA 0.024 4.191 4.170 -0.005 0.000 0.254 18 I C 1.966 178.141 176.117 0.097 0.000 1.156 18 I CA 1.007 62.296 61.300 -0.019 0.000 1.433 18 I CB -1.255 36.736 38.000 -0.015 0.000 1.082 18 I HN 0.384 nan 8.210 nan 0.000 0.432 19 F N 2.026 121.891 119.950 -0.141 0.000 2.216 19 F HA 0.042 4.566 4.527 -0.006 0.000 0.300 19 F C 2.571 178.240 175.800 -0.218 0.000 1.085 19 F CA 0.828 58.677 58.000 -0.252 0.000 1.326 19 F CB -1.650 37.101 39.000 -0.415 0.000 1.027 19 F HN 0.201 nan 8.300 nan 0.000 0.497 20 G N -0.133 108.724 108.800 0.095 0.000 2.408 20 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.217 20 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.217 20 G C 1.825 176.728 174.900 0.005 0.000 1.150 20 G CA 0.409 45.554 45.100 0.074 0.000 0.776 20 G HN 0.270 nan 8.290 nan 0.000 0.542 21 K N -0.136 120.257 120.400 -0.012 0.000 2.097 21 K HA 0.091 4.408 4.320 -0.005 0.000 0.205 21 K C 2.367 178.917 176.600 -0.084 0.000 1.050 21 K CA 0.685 56.948 56.287 -0.040 0.000 0.938 21 K CB -0.172 32.307 32.500 -0.035 0.000 0.718 21 K HN 0.316 nan 8.250 nan 0.000 0.442 22 I N 0.954 121.442 120.570 -0.136 0.000 2.202 22 I HA -0.267 3.901 4.170 -0.005 0.000 0.242 22 I C 2.236 178.219 176.117 -0.224 0.000 1.091 22 I CA 1.194 62.338 61.300 -0.260 0.000 1.368 22 I CB -0.187 37.499 38.000 -0.522 0.000 1.058 22 I HN 0.104 nan 8.210 nan 0.000 0.410 23 I N 0.450 120.918 120.570 -0.170 0.000 2.264 23 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 23 I C 2.225 178.301 176.117 -0.069 0.000 1.111 23 I CA 1.484 62.722 61.300 -0.102 0.000 1.382 23 I CB -0.272 37.711 38.000 -0.028 0.000 1.060 23 I HN 0.147 nan 8.210 nan 0.000 0.418 24 R N 0.587 121.053 120.500 -0.056 0.000 2.310 24 R HA 0.003 4.340 4.340 -0.005 0.000 0.202 24 R C 0.249 176.517 176.300 -0.053 0.000 0.933 24 R CA 0.022 56.097 56.100 -0.042 0.000 1.054 24 R CB 0.109 30.393 30.300 -0.026 0.000 0.985 24 R HN 0.045 nan 8.270 nan 0.000 0.489 25 K N -0.016 120.338 120.400 -0.076 0.000 3.160 25 K HA -0.214 4.103 4.320 -0.005 0.000 0.280 25 K C 0.181 176.745 176.600 -0.060 0.000 1.154 25 K CA 0.993 57.235 56.287 -0.075 0.000 0.822 25 K CB -1.442 31.021 32.500 -0.062 0.000 1.239 25 K HN 0.394 nan 8.250 nan 0.000 0.489 26 E N -0.298 119.867 120.200 -0.058 0.000 2.230 26 E HA 0.056 4.403 4.350 -0.005 0.000 0.192 26 E C 0.782 177.354 176.600 -0.046 0.000 0.987 26 E CA 1.127 57.500 56.400 -0.045 0.000 0.841 26 E CB 0.100 29.777 29.700 -0.037 0.000 0.783 26 E HN 0.632 nan 8.360 nan 0.000 0.481 27 I N -1.898 118.635 120.570 -0.062 0.000 2.619 27 I HA 0.470 4.637 4.170 -0.005 0.000 0.292 27 I C -2.828 173.241 176.117 -0.081 0.000 1.100 27 I CA -2.921 58.344 61.300 -0.059 0.000 1.043 27 I CB 2.292 40.261 38.000 -0.051 0.000 1.239 27 I HN -0.297 nan 8.210 nan 0.000 0.420 28 P HA 0.510 nan 4.420 nan 0.000 0.274 28 P C -0.864 176.389 177.300 -0.078 0.000 1.231 28 P CA -0.126 62.934 63.100 -0.066 0.000 0.790 28 P CB 1.548 33.226 31.700 -0.037 0.000 0.951 29 A N 1.745 124.518 122.820 -0.079 0.000 2.612 29 A HA 0.502 4.819 4.320 -0.005 0.000 0.293 29 A C -1.080 176.522 177.584 0.031 0.000 1.075 29 A CA -0.888 51.121 52.037 -0.047 0.000 0.680 29 A CB 1.147 19.998 19.000 -0.248 0.000 1.279 29 A HN 0.395 nan 8.150 nan 0.000 0.411 30 K N 1.757 122.239 120.400 0.136 0.000 2.150 30 K HA 0.416 4.733 4.320 -0.005 0.000 0.261 30 K C -0.802 175.926 176.600 0.214 0.000 1.127 30 K CA 0.372 56.760 56.287 0.168 0.000 0.989 30 K CB 0.096 32.722 32.500 0.210 0.000 1.475 30 K HN 0.517 nan 8.250 nan 0.000 0.391 31 I N 4.056 124.696 120.570 0.116 0.000 2.452 31 I HA -0.005 4.162 4.170 -0.005 0.000 0.287 31 I C 1.160 177.312 176.117 0.059 0.000 1.079 31 I CA 0.023 61.377 61.300 0.090 0.000 1.387 31 I CB 0.603 38.612 38.000 0.015 0.000 1.404 31 I HN 0.593 nan 8.210 nan 0.000 0.522 32 I N 6.067 126.649 120.570 0.020 0.000 2.628 32 I HA 0.080 4.247 4.170 -0.005 0.000 0.255 32 I C 0.262 176.424 176.117 0.074 0.000 1.119 32 I CA 0.758 62.039 61.300 -0.031 0.000 1.448 32 I CB 0.242 38.085 38.000 -0.262 0.000 1.133 32 I HN 0.445 nan 8.210 nan 0.000 0.438 33 F N 0.501 120.395 119.950 -0.093 0.000 2.678 33 F HA 0.521 5.046 4.527 -0.003 0.000 0.308 33 F C -1.368 174.419 175.800 -0.022 0.000 1.118 33 F CA -0.703 57.259 58.000 -0.064 0.000 0.959 33 F CB 1.494 40.436 39.000 -0.096 0.000 1.305 33 F HN -0.137 nan 8.300 nan 0.000 0.443 34 E N 3.321 122.816 120.200 -1.176 0.000 2.354 34 E HA 0.406 4.753 4.350 -0.005 0.000 0.283 34 E C -2.214 173.811 176.600 -0.958 0.000 0.938 34 E CA -0.621 55.302 56.400 -0.795 0.000 0.777 34 E CB 2.012 31.504 29.700 -0.346 0.000 1.222 34 E HN 0.718 nan 8.360 nan 0.000 0.423 35 D N 1.821 121.918 120.400 -0.504 0.000 2.837 35 D HA 0.147 4.784 4.640 -0.005 0.000 0.294 35 D C 0.615 176.881 176.300 -0.057 0.000 1.158 35 D CA -0.296 53.575 54.000 -0.214 0.000 1.073 35 D CB 0.010 40.844 40.800 0.057 0.000 1.419 35 D HN 0.412 nan 8.370 nan 0.000 0.584 36 D N -1.046 119.354 120.400 -0.001 0.000 2.264 36 D HA -0.173 4.464 4.640 -0.005 0.000 0.208 36 D C 1.138 177.450 176.300 0.020 0.000 0.966 36 D CA 1.212 55.211 54.000 -0.001 0.000 0.864 36 D CB -0.039 40.757 40.800 -0.007 0.000 0.933 36 D HN 0.519 nan 8.370 nan 0.000 0.499 37 Q N -0.630 119.205 119.800 0.057 0.000 2.402 37 Q HA 0.199 4.537 4.340 -0.005 0.000 0.231 37 Q C 0.850 176.948 176.000 0.162 0.000 0.888 37 Q CA 0.504 56.357 55.803 0.084 0.000 0.938 37 Q CB 1.274 30.020 28.738 0.012 0.000 1.086 37 Q HN 0.512 nan 8.270 nan 0.000 0.543 38 C N -2.117 117.298 119.300 0.192 0.000 3.316 38 C HA 0.878 5.335 4.460 -0.005 0.000 0.360 38 C C -1.492 173.571 174.990 0.122 0.000 1.560 38 C CA -1.191 57.941 59.018 0.190 0.000 1.229 38 C CB 0.823 28.717 27.740 0.257 0.000 1.823 38 C HN 0.294 nan 8.230 nan 0.000 0.440 39 L N 0.814 122.120 121.223 0.137 0.000 2.472 39 L HA 0.787 5.124 4.340 -0.005 0.000 0.260 39 L C -0.560 176.430 176.870 0.200 0.000 0.963 39 L CA -0.223 54.686 54.840 0.116 0.000 0.829 39 L CB 1.990 44.090 42.059 0.068 0.000 1.348 39 L HN 1.316 nan 8.230 nan 0.000 0.408 40 A N 3.471 126.412 122.820 0.202 0.000 2.343 40 A HA 0.869 5.186 4.320 -0.005 0.000 0.316 40 A C -1.347 176.310 177.584 0.122 0.000 1.104 40 A CA -0.348 51.761 52.037 0.121 0.000 0.768 40 A CB 0.929 19.977 19.000 0.080 0.000 1.213 40 A HN 0.629 nan 8.150 nan 0.000 0.456 41 F N -0.243 119.649 119.950 -0.097 0.000 2.645 41 F HA 0.573 5.099 4.527 -0.003 0.000 0.310 41 F C -0.434 175.302 175.800 -0.106 0.000 1.102 41 F CA -1.093 56.833 58.000 -0.125 0.000 0.952 41 F CB 0.823 39.759 39.000 -0.107 0.000 1.326 41 F HN 0.561 nan 8.300 nan 0.000 0.456 42 H N 1.456 120.585 119.070 0.099 0.000 2.732 42 H HA 0.083 4.636 4.556 -0.005 0.000 0.351 42 H C -0.577 174.740 175.328 -0.019 0.000 1.090 42 H CA 0.381 56.453 56.048 0.041 0.000 1.431 42 H CB 1.152 30.954 29.762 0.068 0.000 1.447 42 H HN 0.680 nan 8.280 nan 0.000 0.582 43 D N 2.303 122.683 120.400 -0.033 0.000 2.389 43 D HA -0.054 4.584 4.640 -0.005 0.000 0.247 43 D C 1.230 177.516 176.300 -0.023 0.000 1.128 43 D CA -0.120 53.779 54.000 -0.168 0.000 0.884 43 D CB 1.034 41.444 40.800 -0.650 0.000 1.194 43 D HN 0.525 nan 8.370 nan 0.000 0.441 44 I N 2.004 122.593 120.570 0.032 0.000 2.614 44 I HA -0.157 4.010 4.170 -0.005 0.000 0.258 44 I C 0.397 176.530 176.117 0.028 0.000 1.189 44 I CA 0.825 62.155 61.300 0.051 0.000 1.462 44 I CB 0.291 38.335 38.000 0.072 0.000 1.092 44 I HN 0.101 nan 8.210 nan 0.000 0.442 45 S N 1.731 117.433 115.700 0.004 0.000 2.130 45 S HA 0.383 4.850 4.470 -0.005 0.000 0.165 45 S C -2.392 172.232 174.600 0.040 0.000 1.677 45 S CA -0.952 57.265 58.200 0.029 0.000 1.227 45 S CB 0.831 64.059 63.200 0.048 0.000 1.115 45 S HN 0.013 nan 8.310 nan 0.000 0.452 46 P HA 0.115 nan 4.420 nan 0.000 0.265 46 P C 0.324 177.784 177.300 0.266 0.000 1.193 46 P CA 0.010 63.228 63.100 0.197 0.000 0.765 46 P CB 0.505 32.296 31.700 0.152 0.000 0.823 47 Q N 0.879 120.927 119.800 0.414 0.000 2.219 47 Q HA 0.449 4.786 4.340 -0.005 0.000 0.209 47 Q C 0.196 176.238 176.000 0.070 0.000 0.854 47 Q CA 0.056 55.957 55.803 0.163 0.000 0.960 47 Q CB 0.824 29.610 28.738 0.079 0.000 1.116 47 Q HN 0.520 nan 8.270 nan 0.000 0.500 48 A N -0.085 122.799 122.820 0.106 0.000 2.586 48 A HA 0.553 4.871 4.320 -0.005 0.000 0.290 48 A C -2.321 175.329 177.584 0.111 0.000 1.086 48 A CA -0.961 51.118 52.037 0.070 0.000 0.665 48 A CB 0.511 19.525 19.000 0.024 0.000 1.279 48 A HN -0.179 nan 8.150 nan 0.000 0.423 49 P HA -0.033 nan 4.420 nan 0.000 0.216 49 P C 0.370 177.751 177.300 0.134 0.000 1.150 49 P CA 1.711 64.867 63.100 0.093 0.000 0.843 49 P CB 0.184 31.928 31.700 0.073 0.000 0.787 50 T N -0.702 113.954 114.554 0.171 0.000 2.809 50 T HA 0.314 4.661 4.350 -0.005 0.000 0.284 50 T C -0.947 173.936 174.700 0.305 0.000 0.992 50 T CA -0.416 61.843 62.100 0.265 0.000 0.957 50 T CB 0.531 69.554 68.868 0.259 0.000 0.942 50 T HN 0.097 nan 8.240 nan 0.000 0.439 51 H N 3.916 123.130 119.070 0.239 0.000 3.239 51 H HA 0.483 5.037 4.556 -0.004 0.000 0.320 51 H C -1.306 174.111 175.328 0.149 0.000 1.074 51 H CA -1.099 55.018 56.048 0.115 0.000 1.553 51 H CB 0.421 30.242 29.762 0.098 0.000 1.752 51 H HN 0.592 nan 8.280 nan 0.000 0.513 52 F N 3.069 123.105 119.950 0.144 0.000 2.639 52 F HA 0.723 5.247 4.527 -0.004 0.000 0.339 52 F C -1.824 173.843 175.800 -0.222 0.000 1.071 52 F CA -1.357 56.526 58.000 -0.195 0.000 0.994 52 F CB 1.155 39.894 39.000 -0.436 0.000 1.341 52 F HN 0.171 nan 8.300 nan 0.000 0.498 53 L N 1.791 122.786 121.223 -0.380 0.000 2.362 53 L HA 0.736 5.073 4.340 -0.005 0.000 0.271 53 L C -1.144 175.504 176.870 -0.370 0.000 1.002 53 L CA -1.281 53.243 54.840 -0.528 0.000 0.818 53 L CB 2.158 43.660 42.059 -0.928 0.000 1.298 53 L HN 0.526 nan 8.230 nan 0.000 0.420 54 V N 3.828 123.634 119.914 -0.180 0.000 2.378 54 V HA 0.509 4.626 4.120 -0.005 0.000 0.288 54 V C -0.155 175.944 176.094 0.009 0.000 1.016 54 V CA -0.468 61.817 62.300 -0.026 0.000 0.840 54 V CB 1.561 33.408 31.823 0.040 0.000 0.994 54 V HN 0.612 nan 8.190 nan 0.000 0.431 55 I N 3.596 124.203 120.570 0.060 0.000 2.646 55 I HA 0.808 4.976 4.170 -0.005 0.000 0.299 55 I C -2.712 173.532 176.117 0.212 0.000 1.036 55 I CA -2.624 58.761 61.300 0.143 0.000 1.074 55 I CB 2.911 40.928 38.000 0.029 0.000 1.258 55 I HN 0.355 nan 8.210 nan 0.000 0.430 56 P HA 0.262 nan 4.420 nan 0.000 0.279 56 P C -0.617 176.881 177.300 0.330 0.000 1.252 56 P CA -0.454 62.808 63.100 0.269 0.000 0.811 56 P CB 1.648 33.477 31.700 0.215 0.000 1.035 57 K N 0.278 120.809 120.400 0.218 0.000 2.228 57 K HA -0.013 4.304 4.320 -0.005 0.000 0.202 57 K C 1.168 177.893 176.600 0.209 0.000 1.051 57 K CA 0.725 57.130 56.287 0.197 0.000 0.960 57 K CB 0.066 32.634 32.500 0.113 0.000 0.743 57 K HN 0.375 nan 8.250 nan 0.000 0.458 58 K N 1.868 122.362 120.400 0.158 0.000 2.339 58 K HA -0.027 4.290 4.320 -0.005 0.000 0.286 58 K C -0.759 175.873 176.600 0.054 0.000 1.050 58 K CA -0.190 56.159 56.287 0.104 0.000 0.956 58 K CB 0.512 33.049 32.500 0.061 0.000 0.990 58 K HN 0.086 nan 8.250 nan 0.000 0.475 59 H N 6.363 125.394 119.070 -0.065 0.000 2.878 59 H HA 0.167 4.721 4.556 -0.004 0.000 0.290 59 H C -0.872 174.342 175.328 -0.191 0.000 1.065 59 H CA -0.028 55.860 56.048 -0.267 0.000 1.477 59 H CB 0.228 29.919 29.762 -0.119 0.000 1.484 59 H HN 0.499 nan 8.280 nan 0.000 0.504 60 I N 4.843 124.990 120.570 -0.704 0.000 2.447 60 I HA -0.027 4.140 4.170 -0.005 0.000 0.287 60 I C 1.421 177.166 176.117 -0.619 0.000 1.023 60 I CA -0.449 60.569 61.300 -0.469 0.000 1.083 60 I CB 2.125 40.005 38.000 -0.200 0.000 1.245 60 I HN 0.609 nan 8.210 nan 0.000 0.434 61 S N 4.267 119.649 115.700 -0.530 0.000 2.406 61 S HA 0.033 4.500 4.470 -0.005 0.000 0.228 61 S C 0.592 175.191 174.600 -0.002 0.000 1.020 61 S CA 0.547 58.604 58.200 -0.238 0.000 0.965 61 S CB 0.009 63.191 63.200 -0.029 0.000 0.798 61 S HN 0.746 nan 8.310 nan 0.000 0.488 62 Q N -1.404 118.379 119.800 -0.029 0.000 2.482 62 Q HA 0.522 4.859 4.340 -0.005 0.000 0.286 62 Q C -0.222 175.777 176.000 -0.001 0.000 1.007 62 Q CA -0.602 55.217 55.803 0.025 0.000 0.801 62 Q CB 1.554 30.301 28.738 0.015 0.000 1.455 62 Q HN 0.110 nan 8.270 nan 0.000 0.398 63 I N 0.842 121.419 120.570 0.012 0.000 2.676 63 I HA -0.175 3.992 4.170 -0.005 0.000 0.259 63 I C 1.705 177.822 176.117 0.000 0.000 1.194 63 I CA 1.651 62.954 61.300 0.005 0.000 1.473 63 I CB 0.125 38.129 38.000 0.007 0.000 1.096 63 I HN 0.743 nan 8.210 nan 0.000 0.443 64 S N 0.094 115.794 115.700 -0.001 0.000 2.461 64 S HA 0.100 4.567 4.470 -0.005 0.000 0.228 64 S C 1.952 176.545 174.600 -0.010 0.000 1.005 64 S CA 0.516 58.713 58.200 -0.005 0.000 0.942 64 S CB -0.480 62.717 63.200 -0.006 0.000 0.776 64 S HN 0.395 nan 8.310 nan 0.000 0.514 65 A N 1.026 123.835 122.820 -0.017 0.000 2.238 65 A HA 0.735 5.052 4.320 -0.005 0.000 0.210 65 A C 1.167 178.736 177.584 -0.024 0.000 1.179 65 A CA 0.209 52.232 52.037 -0.024 0.000 0.827 65 A CB -0.640 18.339 19.000 -0.036 0.000 0.856 65 A HN 0.712 nan 8.150 nan 0.000 0.488 66 A N 0.635 123.444 122.820 -0.019 0.000 2.498 66 A HA 0.431 4.748 4.320 -0.005 0.000 0.239 66 A C 0.158 177.738 177.584 -0.006 0.000 1.068 66 A CA -0.095 51.934 52.037 -0.014 0.000 0.766 66 A CB 0.042 19.039 19.000 -0.004 0.000 1.003 66 A HN 0.591 nan 8.150 nan 0.000 0.497 67 E N 0.701 120.899 120.200 -0.004 0.000 2.267 67 E HA 0.206 4.553 4.350 -0.005 0.000 0.258 67 E C -0.270 176.333 176.600 0.005 0.000 1.074 67 E CA -0.793 55.607 56.400 0.000 0.000 0.915 67 E CB 0.571 30.271 29.700 0.000 0.000 1.186 67 E HN 0.627 nan 8.360 nan 0.000 0.439 68 D N 0.642 121.045 120.400 0.005 0.000 2.218 68 D HA -0.130 4.507 4.640 -0.005 0.000 0.204 68 D C 1.502 177.807 176.300 0.009 0.000 0.976 68 D CA 1.136 55.140 54.000 0.008 0.000 0.853 68 D CB -0.200 40.604 40.800 0.007 0.000 0.939 68 D HN 0.472 nan 8.370 nan 0.000 0.481 69 A N 0.435 123.260 122.820 0.008 0.000 2.119 69 A HA -0.089 4.228 4.320 -0.005 0.000 0.216 69 A C 1.343 178.934 177.584 0.012 0.000 1.152 69 A CA 0.815 52.857 52.037 0.009 0.000 0.708 69 A CB 0.068 19.072 19.000 0.007 0.000 0.805 69 A HN -0.025 nan 8.150 nan 0.000 0.460 70 D N -0.543 119.865 120.400 0.013 0.000 2.340 70 D HA -0.002 4.635 4.640 -0.005 0.000 0.220 70 D C 1.506 177.823 176.300 0.027 0.000 1.039 70 D CA 0.300 54.311 54.000 0.019 0.000 0.866 70 D CB 0.062 40.870 40.800 0.013 0.000 0.913 70 D HN 0.721 nan 8.370 nan 0.000 0.523 71 E N 0.712 120.927 120.200 0.024 0.000 2.049 71 E HA -0.177 4.170 4.350 -0.005 0.000 0.198 71 E C 1.646 178.270 176.600 0.041 0.000 1.007 71 E CA 1.250 57.667 56.400 0.029 0.000 0.809 71 E CB 0.257 29.971 29.700 0.023 0.000 0.749 71 E HN -0.033 nan 8.360 nan 0.000 0.450 72 S N 0.586 116.309 115.700 0.038 0.000 2.368 72 S HA -0.167 4.300 4.470 -0.005 0.000 0.225 72 S C 1.852 176.498 174.600 0.078 0.000 1.030 72 S CA 1.055 59.284 58.200 0.049 0.000 0.999 72 S CB -0.389 62.827 63.200 0.025 0.000 0.844 72 S HN 0.300 nan 8.310 nan 0.000 0.459 73 L N 2.035 123.296 121.223 0.064 0.000 2.012 73 L HA -0.069 4.268 4.340 -0.005 0.000 0.210 73 L C 1.957 178.907 176.870 0.134 0.000 1.073 73 L CA 1.698 56.594 54.840 0.094 0.000 0.748 73 L CB -0.691 41.407 42.059 0.066 0.000 0.891 73 L HN 0.287 nan 8.230 nan 0.000 0.431 74 L N -0.749 120.529 121.223 0.092 0.000 2.046 74 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 74 L C 2.530 179.452 176.870 0.086 0.000 1.077 74 L CA 1.277 56.166 54.840 0.081 0.000 0.747 74 L CB -1.408 40.683 42.059 0.054 0.000 0.896 74 L HN 0.481 nan 8.230 nan 0.000 0.432 75 G N -1.825 107.028 108.800 0.089 0.000 2.443 75 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.219 75 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.219 75 G C 1.497 176.464 174.900 0.111 0.000 1.131 75 G CA 0.419 45.569 45.100 0.083 0.000 0.775 75 G HN 0.445 nan 8.290 nan 0.000 0.547 76 H N 0.415 119.510 119.070 0.043 0.000 2.423 76 H HA 0.085 4.638 4.556 -0.005 0.000 0.297 76 H C 2.434 177.797 175.328 0.058 0.000 1.075 76 H CA 0.733 56.812 56.048 0.050 0.000 1.342 76 H CB 0.088 29.887 29.762 0.062 0.000 1.395 76 H HN 0.292 nan 8.280 nan 0.000 0.530 77 L N -0.103 121.154 121.223 0.057 0.000 2.141 77 L HA -0.184 4.153 4.340 -0.005 0.000 0.209 77 L C 2.732 179.583 176.870 -0.032 0.000 1.094 77 L CA 0.861 55.708 54.840 0.012 0.000 0.763 77 L CB -0.324 41.774 42.059 0.065 0.000 0.908 77 L HN 0.296 nan 8.230 nan 0.000 0.437 78 M N -0.746 118.847 119.600 -0.011 0.000 2.200 78 M HA -0.139 4.339 4.480 -0.005 0.000 0.265 78 M C 2.237 178.516 176.300 -0.037 0.000 1.066 78 M CA 1.320 56.616 55.300 -0.007 0.000 1.127 78 M CB -0.053 32.560 32.600 0.023 0.000 1.379 78 M HN 0.137 nan 8.290 nan 0.000 0.420 79 I N -0.360 120.168 120.570 -0.070 0.000 2.252 79 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 79 I C 2.356 178.366 176.117 -0.179 0.000 1.102 79 I CA 1.330 62.574 61.300 -0.095 0.000 1.385 79 I CB -1.021 36.936 38.000 -0.073 0.000 1.064 79 I HN 0.100 nan 8.210 nan 0.000 0.414 80 V N 1.211 120.955 119.914 -0.283 0.000 2.427 80 V HA -0.165 3.952 4.120 -0.005 0.000 0.248 80 V C 2.655 178.634 176.094 -0.192 0.000 1.051 80 V CA 1.890 63.992 62.300 -0.330 0.000 1.048 80 V CB -1.262 30.372 31.823 -0.316 0.000 0.666 80 V HN 0.501 nan 8.190 nan 0.000 0.456 81 G N 1.132 109.882 108.800 -0.085 0.000 2.418 81 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.217 81 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.217 81 G C 1.516 176.373 174.900 -0.072 0.000 1.158 81 G CA 1.187 46.289 45.100 0.003 0.000 0.771 81 G HN 0.669 nan 8.290 nan 0.000 0.545 82 K N 0.619 120.968 120.400 -0.083 0.000 2.148 82 K HA 0.112 4.429 4.320 -0.005 0.000 0.204 82 K C 2.180 178.724 176.600 -0.092 0.000 1.050 82 K CA 1.302 57.552 56.287 -0.062 0.000 0.942 82 K CB -0.177 32.370 32.500 0.077 0.000 0.724 82 K HN 0.211 nan 8.250 nan 0.000 0.446 83 K N 0.372 120.687 120.400 -0.141 0.000 2.097 83 K HA -0.030 4.287 4.320 -0.005 0.000 0.205 83 K C 2.132 178.602 176.600 -0.217 0.000 1.050 83 K CA 1.440 57.617 56.287 -0.182 0.000 0.938 83 K CB -0.283 32.054 32.500 -0.271 0.000 0.718 83 K HN 0.205 nan 8.250 nan 0.000 0.442 84 C N 0.592 119.735 119.300 -0.262 0.000 2.440 84 C HA -0.009 4.448 4.460 -0.005 0.000 0.278 84 C C 2.883 177.705 174.990 -0.280 0.000 1.295 84 C CA 0.695 59.505 59.018 -0.347 0.000 1.738 84 C CB -0.774 26.636 27.740 -0.549 0.000 1.987 84 C HN 0.534 nan 8.230 nan 0.000 0.492 85 A N 0.664 123.409 122.820 -0.125 0.000 1.877 85 A HA 0.053 4.370 4.320 -0.005 0.000 0.216 85 A C 2.368 179.918 177.584 -0.057 0.000 1.186 85 A CA 2.066 54.045 52.037 -0.096 0.000 0.620 85 A CB -0.914 17.774 19.000 -0.519 0.000 0.822 85 A HN 0.554 nan 8.150 nan 0.000 0.443 86 A N -0.298 122.493 122.820 -0.048 0.000 1.933 86 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 86 A C 1.823 179.392 177.584 -0.025 0.000 1.175 86 A CA 2.095 54.132 52.037 0.001 0.000 0.628 86 A CB -0.669 18.334 19.000 0.005 0.000 0.814 86 A HN 0.524 nan 8.150 nan 0.000 0.444 87 D N -0.607 119.750 120.400 -0.071 0.000 2.264 87 D HA -0.027 4.610 4.640 -0.005 0.000 0.208 87 D C 1.413 177.679 176.300 -0.057 0.000 0.966 87 D CA 0.692 54.650 54.000 -0.071 0.000 0.864 87 D CB -0.106 40.629 40.800 -0.108 0.000 0.933 87 D HN 0.417 nan 8.370 nan 0.000 0.499 88 L N -1.123 120.062 121.223 -0.064 0.000 2.628 88 L HA 0.304 4.642 4.340 -0.005 0.000 0.229 88 L C 1.348 178.231 176.870 0.022 0.000 1.137 88 L CA 0.293 55.119 54.840 -0.024 0.000 0.909 88 L CB 0.140 42.177 42.059 -0.038 0.000 1.137 88 L HN 0.221 nan 8.230 nan 0.000 0.470 89 G N 0.785 109.598 108.800 0.021 0.000 2.147 89 G HA2 -0.273 3.685 3.960 -0.005 0.000 0.244 89 G HA3 -0.273 3.685 3.960 -0.005 0.000 0.244 89 G C 0.283 175.224 174.900 0.069 0.000 1.005 89 G CA -0.273 44.851 45.100 0.040 0.000 0.713 89 G HN 0.278 nan 8.290 nan 0.000 0.515 90 L N -0.191 121.090 121.223 0.096 0.000 2.437 90 L HA 0.299 4.636 4.340 -0.005 0.000 0.243 90 L C 1.788 178.763 176.870 0.174 0.000 1.346 90 L CA -0.274 54.659 54.840 0.155 0.000 1.233 90 L CB 0.395 42.584 42.059 0.217 0.000 1.436 90 L HN 0.002 nan 8.230 nan 0.000 0.416 91 K N 0.661 121.123 120.400 0.103 0.000 2.365 91 K HA -0.002 4.315 4.320 -0.005 0.000 0.197 91 K C 1.525 178.155 176.600 0.051 0.000 1.042 91 K CA 0.863 57.197 56.287 0.078 0.000 0.987 91 K CB 0.194 32.723 32.500 0.049 0.000 0.779 91 K HN 0.203 nan 8.250 nan 0.000 0.484 92 K N -0.376 120.053 120.400 0.048 0.000 2.444 92 K HA 0.162 4.479 4.320 -0.005 0.000 0.193 92 K C -0.048 176.548 176.600 -0.006 0.000 1.024 92 K CA 0.372 56.668 56.287 0.016 0.000 1.077 92 K CB 0.517 33.026 32.500 0.016 0.000 0.833 92 K HN 0.282 nan 8.250 nan 0.000 0.517 93 G N 0.607 109.418 108.800 0.019 0.000 2.408 93 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.682 93 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.682 93 G C -1.425 173.500 174.900 0.041 0.000 1.303 93 G CA -0.726 44.317 45.100 -0.095 0.000 0.966 93 G HN 0.167 nan 8.290 nan 0.000 0.560 94 Y N -2.831 117.459 120.300 -0.017 0.000 2.818 94 Y HA 0.885 5.433 4.550 -0.004 0.000 0.341 94 Y C -0.594 175.281 175.900 -0.041 0.000 1.283 94 Y CA -1.060 57.025 58.100 -0.026 0.000 1.075 94 Y CB 1.034 39.482 38.460 -0.019 0.000 1.370 94 Y HN 0.917 nan 8.280 nan 0.000 0.448 95 R N 1.763 122.375 120.500 0.186 0.000 2.575 95 R HA 0.719 5.057 4.340 -0.005 0.000 0.293 95 R C -1.790 174.574 176.300 0.107 0.000 0.983 95 R CA -0.761 55.394 56.100 0.093 0.000 0.887 95 R CB 1.635 31.958 30.300 0.039 0.000 1.184 95 R HN 0.912 nan 8.270 nan 0.000 0.445 96 M N 3.879 123.541 119.600 0.103 0.000 2.300 96 M HA 0.456 4.933 4.480 -0.005 0.000 0.348 96 M C -1.023 175.300 176.300 0.038 0.000 1.151 96 M CA -0.989 54.344 55.300 0.054 0.000 1.046 96 M CB 2.168 34.814 32.600 0.076 0.000 1.647 96 M HN 0.277 nan 8.290 nan 0.000 0.451 97 V N 3.177 123.114 119.914 0.039 0.000 2.760 97 V HA 0.546 4.663 4.120 -0.005 0.000 0.309 97 V C -0.877 175.268 176.094 0.086 0.000 1.077 97 V CA -0.806 61.519 62.300 0.042 0.000 0.910 97 V CB 2.458 34.265 31.823 -0.026 0.000 1.008 97 V HN 0.620 nan 8.190 nan 0.000 0.424 98 V N 3.974 123.913 119.914 0.041 0.000 2.444 98 V HA 0.525 4.642 4.120 -0.005 0.000 0.294 98 V C -0.535 175.559 176.094 0.000 0.000 1.022 98 V CA -0.760 61.545 62.300 0.008 0.000 0.850 98 V CB 1.944 33.764 31.823 -0.005 0.000 0.992 98 V HN 0.857 nan 8.190 nan 0.000 0.426 99 N N 3.429 122.121 118.700 -0.013 0.000 2.421 99 N HA 0.482 5.219 4.740 -0.005 0.000 0.285 99 N C -0.567 174.953 175.510 0.018 0.000 1.027 99 N CA -0.476 52.581 53.050 0.012 0.000 0.918 99 N CB 2.268 40.789 38.487 0.056 0.000 1.152 99 N HN 0.820 nan 8.380 nan 0.000 0.485 100 E N 1.224 121.443 120.200 0.031 0.000 2.185 100 E HA 0.576 4.924 4.350 -0.005 0.000 0.261 100 E C 0.398 177.033 176.600 0.059 0.000 0.879 100 E CA -0.560 55.868 56.400 0.046 0.000 0.756 100 E CB 0.625 30.340 29.700 0.024 0.000 1.152 100 E HN 0.717 nan 8.360 nan 0.000 0.416 101 G N 2.693 111.551 108.800 0.098 0.000 2.697 101 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.240 101 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.240 101 G C 0.920 175.877 174.900 0.096 0.000 1.346 101 G CA 0.010 45.165 45.100 0.092 0.000 0.887 101 G HN 0.774 nan 8.290 nan 0.000 0.569 102 S N -1.085 114.657 115.700 0.070 0.000 2.351 102 S HA -0.157 4.311 4.470 -0.005 0.000 0.220 102 S C 1.931 176.556 174.600 0.041 0.000 1.035 102 S CA 2.356 60.592 58.200 0.061 0.000 1.031 102 S CB -0.462 62.762 63.200 0.040 0.000 0.928 102 S HN 0.619 nan 8.310 nan 0.000 0.433 103 D N 0.316 120.731 120.400 0.024 0.000 2.178 103 D HA 0.015 4.652 4.640 -0.005 0.000 0.201 103 D C 1.938 178.242 176.300 0.007 0.000 0.980 103 D CA 1.154 55.160 54.000 0.009 0.000 0.842 103 D CB -0.812 39.988 40.800 -0.000 0.000 0.948 103 D HN 0.543 nan 8.370 nan 0.000 0.472 104 G N -0.701 108.110 108.800 0.019 0.000 2.511 104 G HA2 0.158 4.115 3.960 -0.005 0.000 0.217 104 G HA3 0.158 4.115 3.960 -0.005 0.000 0.217 104 G C 1.220 176.135 174.900 0.024 0.000 1.133 104 G CA 0.670 45.779 45.100 0.015 0.000 0.792 104 G HN 0.462 nan 8.290 nan 0.000 0.539 105 G N -0.924 107.903 108.800 0.045 0.000 2.131 105 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.223 105 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.223 105 G C 0.211 175.167 174.900 0.093 0.000 0.990 105 G CA 0.355 45.488 45.100 0.054 0.000 0.671 105 G HN 0.772 nan 8.290 nan 0.000 0.521 106 Q N 0.481 120.354 119.800 0.123 0.000 2.300 106 Q HA 0.487 4.825 4.340 -0.005 0.000 0.280 106 Q C 1.461 177.534 176.000 0.121 0.000 1.033 106 Q CA 0.834 56.739 55.803 0.169 0.000 0.903 106 Q CB 0.447 29.312 28.738 0.212 0.000 1.195 106 Q HN 0.687 nan 8.270 nan 0.000 0.386 107 S N 1.761 117.474 115.700 0.022 0.000 2.593 107 S HA 0.191 4.659 4.470 -0.005 0.000 0.235 107 S C 0.023 174.313 174.600 -0.516 0.000 1.059 107 S CA -0.331 57.762 58.200 -0.178 0.000 0.953 107 S CB 0.641 63.797 63.200 -0.074 0.000 0.897 107 S HN 0.333 nan 8.310 nan 0.000 0.507 108 V N 3.184 122.858 119.914 -0.399 0.000 2.384 108 V HA 0.431 4.549 4.120 -0.005 0.000 0.287 108 V C -1.094 174.811 176.094 -0.316 0.000 1.020 108 V CA -0.752 61.203 62.300 -0.574 0.000 0.850 108 V CB 0.608 31.899 31.823 -0.887 0.000 0.987 108 V HN 0.399 nan 8.190 nan 0.000 0.436 109 Y N 3.852 124.177 120.300 0.042 0.000 2.930 109 Y HA 0.422 4.969 4.550 -0.004 0.000 0.386 109 Y C 0.442 176.482 175.900 0.233 0.000 1.185 109 Y CA -0.535 57.644 58.100 0.131 0.000 1.922 109 Y CB -0.744 37.779 38.460 0.106 0.000 2.006 109 Y HN 0.752 nan 8.280 nan 0.000 0.431 110 H N -1.469 117.740 119.070 0.233 0.000 3.017 110 H HA 0.497 5.051 4.556 -0.004 0.000 0.340 110 H C -1.109 174.458 175.328 0.399 0.000 1.014 110 H CA -0.835 55.377 56.048 0.274 0.000 1.341 110 H CB 1.108 31.098 29.762 0.381 0.000 1.739 110 H HN 0.051 nan 8.280 nan 0.000 0.506 111 V N 6.639 126.757 119.914 0.340 0.000 2.644 111 V HA 0.029 4.147 4.120 -0.005 0.000 0.305 111 V C 0.211 176.611 176.094 0.511 0.000 1.053 111 V CA 0.789 63.279 62.300 0.316 0.000 1.186 111 V CB -0.268 31.625 31.823 0.116 0.000 0.895 111 V HN 0.798 nan 8.190 nan 0.000 0.490 112 H N 3.824 123.029 119.070 0.226 0.000 2.996 112 H HA 0.613 5.167 4.556 -0.004 0.000 0.368 112 H C -1.455 173.885 175.328 0.020 0.000 1.185 112 H CA -1.410 54.712 56.048 0.124 0.000 1.160 112 H CB 1.862 31.717 29.762 0.155 0.000 1.820 112 H HN 0.500 nan 8.280 nan 0.000 0.547 113 L N 2.986 124.208 121.223 -0.002 0.000 2.313 113 L HA 0.330 4.667 4.340 -0.005 0.000 0.283 113 L C -0.539 176.266 176.870 -0.107 0.000 1.013 113 L CA -0.302 54.511 54.840 -0.044 0.000 0.816 113 L CB 0.892 42.936 42.059 -0.025 0.000 1.236 113 L HN 0.640 nan 8.230 nan 0.000 0.419 114 H N 4.303 123.339 119.070 -0.057 0.000 2.525 114 H HA 0.507 5.060 4.556 -0.004 0.000 0.339 114 H C -0.979 174.193 175.328 -0.261 0.000 1.109 114 H CA -0.443 55.552 56.048 -0.088 0.000 1.352 114 H CB 1.873 31.635 29.762 -0.001 0.000 1.461 114 H HN 0.400 nan 8.280 nan 0.000 0.533 115 V N 5.609 125.302 119.914 -0.369 0.000 2.482 115 V HA 0.210 4.327 4.120 -0.005 0.000 0.295 115 V C -0.593 175.226 176.094 -0.458 0.000 1.026 115 V CA -0.637 61.317 62.300 -0.576 0.000 0.856 115 V CB 1.502 32.596 31.823 -1.215 0.000 1.001 115 V HN 0.410 nan 8.190 nan 0.000 0.424 116 L N 4.078 125.156 121.223 -0.241 0.000 2.362 116 L HA 1.058 5.395 4.340 -0.005 0.000 0.271 116 L C 0.518 177.389 176.870 0.002 0.000 1.002 116 L CA 0.102 54.843 54.840 -0.164 0.000 0.818 116 L CB 2.106 43.998 42.059 -0.278 0.000 1.298 116 L HN 0.804 nan 8.230 nan 0.000 0.420 117 G N -0.792 108.042 108.800 0.057 0.000 2.548 117 G HA2 0.535 4.492 3.960 -0.005 0.000 0.301 117 G HA3 0.535 4.492 3.960 -0.005 0.000 0.301 117 G C 0.027 174.985 174.900 0.096 0.000 1.349 117 G CA 0.171 45.336 45.100 0.110 0.000 0.792 117 G HN 0.985 nan 8.290 nan 0.000 0.481 118 G N -1.129 107.726 108.800 0.090 0.000 2.179 118 G HA2 0.074 4.031 3.960 -0.005 0.000 0.220 118 G HA3 0.074 4.031 3.960 -0.005 0.000 0.220 118 G C 0.323 175.255 174.900 0.053 0.000 0.990 118 G CA 1.285 46.430 45.100 0.074 0.000 0.646 118 G HN 1.660 nan 8.290 nan 0.000 0.517 119 R N -1.289 119.238 120.500 0.046 0.000 2.733 119 R HA 0.711 5.048 4.340 -0.005 0.000 0.272 119 R C -0.752 175.563 176.300 0.025 0.000 1.029 119 R CA -0.927 55.192 56.100 0.032 0.000 0.888 119 R CB 0.467 30.785 30.300 0.030 0.000 1.251 119 R HN 0.178 nan 8.270 nan 0.000 0.464 120 Q N 1.784 121.595 119.800 0.018 0.000 2.297 120 Q HA 0.238 4.575 4.340 -0.005 0.000 0.267 120 Q C -0.819 175.192 176.000 0.019 0.000 1.006 120 Q CA 0.139 55.949 55.803 0.013 0.000 0.896 120 Q CB 0.894 29.638 28.738 0.009 0.000 1.186 120 Q HN 0.517 nan 8.270 nan 0.000 0.392 121 M N 3.782 123.393 119.600 0.019 0.000 2.188 121 M HA 0.342 4.819 4.480 -0.005 0.000 0.357 121 M C -0.282 176.059 176.300 0.068 0.000 1.204 121 M CA -0.267 55.056 55.300 0.038 0.000 1.095 121 M CB 0.773 33.395 32.600 0.036 0.000 1.604 121 M HN 0.620 nan 8.290 nan 0.000 0.464 122 N N 1.266 120.021 118.700 0.093 0.000 2.448 122 N HA 0.431 5.169 4.740 -0.005 0.000 0.274 122 N C -1.154 174.526 175.510 0.282 0.000 1.239 122 N CA -0.234 52.898 53.050 0.136 0.000 0.982 122 N CB 1.727 40.265 38.487 0.085 0.000 1.199 122 N HN 0.676 nan 8.380 nan 0.000 0.576 123 W N 1.452 122.738 121.300 -0.025 0.000 2.998 123 W HA 0.314 4.971 4.660 -0.005 0.000 0.335 123 W C -1.993 174.514 176.519 -0.020 0.000 1.110 123 W CA -1.280 56.050 57.345 -0.025 0.000 1.230 123 W CB 1.437 30.882 29.460 -0.024 0.000 1.405 123 W HN 0.416 nan 8.180 nan 0.000 0.493 124 P HA 0.119 nan 4.420 nan 0.000 0.270 124 P C -2.374 174.612 177.300 -0.523 0.000 1.223 124 P CA -0.584 62.012 63.100 -0.839 0.000 0.785 124 P CB 0.495 31.860 31.700 -0.558 0.000 0.923 125 P HA 0.172 nan 4.420 nan 0.000 0.226 125 P C 0.161 177.334 177.300 -0.212 0.000 1.783 125 P CA 0.481 63.419 63.100 -0.270 0.000 0.980 125 P CB -0.318 31.251 31.700 -0.219 0.000 1.967 126 G N 0.000 108.691 108.800 -0.181 0.000 5.446 126 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 126 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 126 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925