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 6rhn_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 0.000 176.322 176.300 0.036 0.000 0.893 12 R CA 0.000 56.115 56.100 0.025 0.000 0.921 12 R CB 0.000 30.309 30.300 0.015 0.000 0.687 13 P HA 0.471 nan 4.420 nan 0.000 0.272 13 P C 0.947 178.280 177.300 0.056 0.000 1.230 13 P CA 1.380 64.511 63.100 0.052 0.000 0.788 13 P CB 1.302 33.027 31.700 0.040 0.000 0.949 14 G N -0.294 108.564 108.800 0.096 0.000 2.179 14 G HA2 0.037 3.997 3.960 -0.000 0.000 0.260 14 G HA3 0.037 3.997 3.960 -0.000 0.000 0.260 14 G C 0.587 175.535 174.900 0.080 0.000 0.977 14 G CA 0.304 45.480 45.100 0.126 0.000 0.641 14 G HN 1.197 nan 8.290 nan 0.000 0.533 15 G N -0.770 108.029 108.800 -0.002 0.000 2.796 15 G HA2 0.085 4.045 3.960 -0.000 0.000 0.571 15 G HA3 0.085 4.045 3.960 -0.000 0.000 0.571 15 G C -0.504 174.297 174.900 -0.164 0.000 1.370 15 G CA 0.207 45.154 45.100 -0.257 0.000 0.856 15 G HN 0.796 nan 8.290 nan 0.000 0.538 16 D N 1.297 121.605 120.400 -0.153 0.000 3.068 16 D HA 0.379 5.018 4.640 -0.000 0.000 0.327 16 D C 1.025 177.298 176.300 -0.045 0.000 1.361 16 D CA 0.739 54.709 54.000 -0.050 0.000 0.877 16 D CB 0.465 41.270 40.800 0.010 0.000 1.088 16 D HN 0.785 nan 8.370 nan 0.000 0.489 17 T N -3.492 111.009 114.554 -0.087 0.000 2.762 17 T HA 0.435 4.784 4.350 -0.000 0.000 0.272 17 T C 1.725 176.353 174.700 -0.120 0.000 0.982 17 T CA -0.677 61.368 62.100 -0.091 0.000 1.013 17 T CB 0.977 69.787 68.868 -0.095 0.000 1.309 17 T HN -0.086 nan 8.240 nan 0.000 0.572 18 I N -0.438 120.018 120.570 -0.191 0.000 2.286 18 I HA -0.053 4.116 4.170 -0.000 0.000 0.248 18 I C 2.053 178.153 176.117 -0.028 0.000 1.115 18 I CA 1.285 62.503 61.300 -0.135 0.000 1.392 18 I CB -0.578 37.315 38.000 -0.178 0.000 1.065 18 I HN 0.393 nan 8.210 nan 0.000 0.418 19 F N 1.706 121.548 119.950 -0.180 0.000 2.216 19 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 19 F C 2.584 178.211 175.800 -0.290 0.000 1.085 19 F CA 0.878 58.707 58.000 -0.286 0.000 1.326 19 F CB -1.780 36.931 39.000 -0.481 0.000 1.027 19 F HN 0.048 nan 8.300 nan 0.000 0.497 20 G N 0.162 108.929 108.800 -0.054 0.000 2.418 20 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 20 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 20 G C 1.807 176.679 174.900 -0.047 0.000 1.158 20 G CA 0.564 45.632 45.100 -0.054 0.000 0.771 20 G HN 0.291 nan 8.290 nan 0.000 0.545 21 K N -0.080 120.290 120.400 -0.050 0.000 2.148 21 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 21 K C 2.368 178.920 176.600 -0.081 0.000 1.050 21 K CA 0.731 56.985 56.287 -0.055 0.000 0.942 21 K CB -0.165 32.304 32.500 -0.051 0.000 0.724 21 K HN 0.340 nan 8.250 nan 0.000 0.446 22 I N 1.000 121.502 120.570 -0.113 0.000 2.286 22 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 22 I C 2.256 178.272 176.117 -0.168 0.000 1.104 22 I CA 1.082 62.259 61.300 -0.205 0.000 1.397 22 I CB -0.202 37.554 38.000 -0.406 0.000 1.072 22 I HN 0.090 nan 8.210 nan 0.000 0.417 23 I N 0.634 121.134 120.570 -0.117 0.000 2.179 23 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 23 I C 2.203 178.292 176.117 -0.047 0.000 1.088 23 I CA 1.520 62.782 61.300 -0.064 0.000 1.357 23 I CB -0.329 37.662 38.000 -0.016 0.000 1.051 23 I HN 0.139 nan 8.210 nan 0.000 0.409 24 R N 0.929 121.404 120.500 -0.042 0.000 2.313 24 R HA 0.003 4.343 4.340 -0.000 0.000 0.199 24 R C 0.271 176.545 176.300 -0.043 0.000 0.958 24 R CA 0.107 56.188 56.100 -0.032 0.000 1.047 24 R CB -0.027 30.259 30.300 -0.024 0.000 0.955 24 R HN 0.163 nan 8.270 nan 0.000 0.481 25 K N -0.367 119.996 120.400 -0.062 0.000 3.209 25 K HA -0.239 4.081 4.320 -0.000 0.000 0.289 25 K C 0.248 176.813 176.600 -0.057 0.000 1.191 25 K CA 1.218 57.465 56.287 -0.068 0.000 0.851 25 K CB -1.420 31.047 32.500 -0.056 0.000 1.242 25 K HN 0.389 nan 8.250 nan 0.000 0.480 26 E N 0.179 120.347 120.200 -0.053 0.000 2.204 26 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 26 E C 0.888 177.459 176.600 -0.048 0.000 0.989 26 E CA 1.301 57.675 56.400 -0.043 0.000 0.824 26 E CB -0.093 29.584 29.700 -0.037 0.000 0.756 26 E HN 0.653 nan 8.360 nan 0.000 0.477 27 I N -2.066 118.465 120.570 -0.065 0.000 2.619 27 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 27 I C -2.855 173.205 176.117 -0.094 0.000 1.100 27 I CA -2.912 58.347 61.300 -0.068 0.000 1.043 27 I CB 2.403 40.364 38.000 -0.064 0.000 1.239 27 I HN -0.307 nan 8.210 nan 0.000 0.420 28 P HA 0.599 nan 4.420 nan 0.000 0.276 28 P C -0.881 176.351 177.300 -0.114 0.000 1.252 28 P CA -0.207 62.840 63.100 -0.089 0.000 0.802 28 P CB 1.826 33.494 31.700 -0.054 0.000 1.035 29 A N 0.868 123.617 122.820 -0.117 0.000 2.610 29 A HA 0.469 4.789 4.320 -0.000 0.000 0.291 29 A C -1.012 176.568 177.584 -0.008 0.000 1.086 29 A CA -0.853 51.118 52.037 -0.110 0.000 0.677 29 A CB 0.926 19.711 19.000 -0.359 0.000 1.278 29 A HN 0.370 nan 8.150 nan 0.000 0.414 30 K N 1.577 122.036 120.400 0.098 0.000 2.121 30 K HA 0.320 4.640 4.320 -0.000 0.000 0.235 30 K C -0.646 176.064 176.600 0.182 0.000 1.200 30 K CA 0.449 56.838 56.287 0.171 0.000 1.115 30 K CB -0.365 32.310 32.500 0.292 0.000 1.474 30 K HN 0.503 nan 8.250 nan 0.000 0.295 31 I N 2.952 123.575 120.570 0.088 0.000 2.533 31 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 31 I C 1.267 177.407 176.117 0.037 0.000 1.109 31 I CA 0.224 61.567 61.300 0.072 0.000 1.412 31 I CB 0.647 38.655 38.000 0.013 0.000 1.396 31 I HN 0.569 nan 8.210 nan 0.000 0.543 32 I N 6.022 126.591 120.570 -0.002 0.000 3.081 32 I HA 0.121 4.291 4.170 -0.000 0.000 0.274 32 I C 0.096 176.255 176.117 0.070 0.000 1.178 32 I CA 0.478 61.740 61.300 -0.063 0.000 1.460 32 I CB 0.446 38.260 38.000 -0.311 0.000 1.137 32 I HN 0.431 nan 8.210 nan 0.000 0.443 33 F N 0.529 120.422 119.950 -0.095 0.000 2.703 33 F HA 0.473 5.000 4.527 -0.000 0.000 0.308 33 F C -1.357 174.431 175.800 -0.020 0.000 1.126 33 F CA -0.602 57.359 58.000 -0.065 0.000 0.959 33 F CB 1.414 40.356 39.000 -0.097 0.000 1.297 33 F HN -0.168 nan 8.300 nan 0.000 0.441 34 E N 3.408 123.122 120.200 -0.810 0.000 2.354 34 E HA 0.424 4.774 4.350 -0.000 0.000 0.283 34 E C -2.251 173.965 176.600 -0.640 0.000 0.938 34 E CA -0.617 55.498 56.400 -0.476 0.000 0.777 34 E CB 2.086 31.656 29.700 -0.217 0.000 1.222 34 E HN 0.698 nan 8.360 nan 0.000 0.423 35 D N 1.799 122.038 120.400 -0.268 0.000 2.867 35 D HA 0.116 4.756 4.640 -0.000 0.000 0.308 35 D C 0.531 176.817 176.300 -0.024 0.000 1.202 35 D CA -0.297 53.621 54.000 -0.137 0.000 1.035 35 D CB -0.059 40.755 40.800 0.023 0.000 1.427 35 D HN 0.436 nan 8.370 nan 0.000 0.570 36 D N -0.953 119.446 120.400 -0.002 0.000 2.264 36 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 36 D C 1.066 177.383 176.300 0.028 0.000 0.966 36 D CA 1.186 55.188 54.000 0.003 0.000 0.864 36 D CB 0.004 40.798 40.800 -0.010 0.000 0.933 36 D HN 0.519 nan 8.370 nan 0.000 0.499 37 Q N -0.476 119.359 119.800 0.059 0.000 2.392 37 Q HA 0.196 4.536 4.340 -0.000 0.000 0.219 37 Q C 0.943 177.046 176.000 0.171 0.000 0.895 37 Q CA 0.537 56.391 55.803 0.085 0.000 0.929 37 Q CB 1.088 29.823 28.738 -0.004 0.000 1.077 37 Q HN 0.528 nan 8.270 nan 0.000 0.532 38 C N -2.089 117.340 119.300 0.215 0.000 3.293 38 C HA 0.861 5.321 4.460 -0.000 0.000 0.362 38 C C -2.027 173.081 174.990 0.196 0.000 1.539 38 C CA -1.204 57.947 59.018 0.222 0.000 1.201 38 C CB 0.965 28.869 27.740 0.272 0.000 1.770 38 C HN 0.205 nan 8.230 nan 0.000 0.440 39 L N 1.054 122.394 121.223 0.195 0.000 2.513 39 L HA 0.830 5.170 4.340 -0.000 0.000 0.261 39 L C -0.423 176.579 176.870 0.220 0.000 0.945 39 L CA -0.239 54.717 54.840 0.192 0.000 0.848 39 L CB 1.712 43.855 42.059 0.142 0.000 1.334 39 L HN 1.554 nan 8.230 nan 0.000 0.407 40 A N 3.968 126.925 122.820 0.229 0.000 2.355 40 A HA 0.927 5.246 4.320 -0.000 0.000 0.317 40 A C -1.390 176.272 177.584 0.130 0.000 1.094 40 A CA -0.347 51.750 52.037 0.100 0.000 0.764 40 A CB 0.843 19.873 19.000 0.050 0.000 1.230 40 A HN 0.834 nan 8.150 nan 0.000 0.448 41 F N -0.980 118.920 119.950 -0.082 0.000 2.654 41 F HA 0.645 5.172 4.527 -0.000 0.000 0.308 41 F C -0.577 175.170 175.800 -0.088 0.000 1.108 41 F CA -1.103 56.822 58.000 -0.125 0.000 0.957 41 F CB 0.468 39.417 39.000 -0.084 0.000 1.309 41 F HN 0.598 nan 8.300 nan 0.000 0.446 42 H N 0.733 119.927 119.070 0.206 0.000 2.790 42 H HA 0.131 4.686 4.556 -0.000 0.000 0.358 42 H C -0.293 175.093 175.328 0.097 0.000 1.103 42 H CA 0.448 56.578 56.048 0.137 0.000 1.426 42 H CB 0.484 30.316 29.762 0.115 0.000 1.424 42 H HN 0.632 nan 8.280 nan 0.000 0.599 43 D N 1.889 122.337 120.400 0.080 0.000 2.389 43 D HA -0.072 4.567 4.640 -0.000 0.000 0.247 43 D C 1.044 177.355 176.300 0.019 0.000 1.128 43 D CA -0.243 53.703 54.000 -0.090 0.000 0.884 43 D CB 0.927 41.368 40.800 -0.599 0.000 1.194 43 D HN 0.434 nan 8.370 nan 0.000 0.441 44 I N 2.381 122.989 120.570 0.063 0.000 2.756 44 I HA -0.139 4.031 4.170 -0.000 0.000 0.262 44 I C 0.290 176.428 176.117 0.035 0.000 1.225 44 I CA 1.007 62.346 61.300 0.065 0.000 1.472 44 I CB 0.135 38.184 38.000 0.081 0.000 1.094 44 I HN 0.133 nan 8.210 nan 0.000 0.454 45 S N 3.549 119.255 115.700 0.009 0.000 2.128 45 S HA 0.379 4.848 4.470 -0.000 0.000 0.157 45 S C -2.521 172.095 174.600 0.027 0.000 1.650 45 S CA -0.999 57.218 58.200 0.029 0.000 1.269 45 S CB 0.324 63.554 63.200 0.049 0.000 1.227 45 S HN 0.196 nan 8.310 nan 0.000 0.405 46 P HA 0.063 nan 4.420 nan 0.000 0.266 46 P C -0.206 177.261 177.300 0.278 0.000 1.195 46 P CA 0.103 63.299 63.100 0.160 0.000 0.768 46 P CB 0.736 32.520 31.700 0.139 0.000 0.838 47 Q N 0.291 120.384 119.800 0.488 0.000 2.247 47 Q HA 0.426 4.766 4.340 -0.000 0.000 0.211 47 Q C 0.391 176.440 176.000 0.082 0.000 0.861 47 Q CA 0.011 55.927 55.803 0.189 0.000 0.949 47 Q CB 1.018 29.816 28.738 0.099 0.000 1.115 47 Q HN 0.617 nan 8.270 nan 0.000 0.507 48 A N 0.037 122.927 122.820 0.116 0.000 2.610 48 A HA 0.556 4.875 4.320 -0.000 0.000 0.291 48 A C -2.304 175.346 177.584 0.110 0.000 1.086 48 A CA -1.054 51.026 52.037 0.070 0.000 0.677 48 A CB 0.726 19.735 19.000 0.014 0.000 1.278 48 A HN -0.188 nan 8.150 nan 0.000 0.414 49 P HA -0.103 nan 4.420 nan 0.000 0.218 49 P C 0.459 177.833 177.300 0.125 0.000 1.154 49 P CA 1.855 65.007 63.100 0.087 0.000 0.872 49 P CB 0.157 31.899 31.700 0.069 0.000 0.790 50 T N -0.924 113.726 114.554 0.160 0.000 2.792 50 T HA 0.357 4.706 4.350 -0.000 0.000 0.280 50 T C -0.866 174.012 174.700 0.297 0.000 0.990 50 T CA -0.426 61.824 62.100 0.251 0.000 0.960 50 T CB 0.698 69.720 68.868 0.256 0.000 0.939 50 T HN 0.109 nan 8.240 nan 0.000 0.439 51 H N 3.547 122.760 119.070 0.239 0.000 3.275 51 H HA 0.469 5.025 4.556 -0.000 0.000 0.326 51 H C -1.490 173.960 175.328 0.203 0.000 1.096 51 H CA -1.064 55.060 56.048 0.126 0.000 1.579 51 H CB 0.494 30.315 29.762 0.099 0.000 1.834 51 H HN 0.608 nan 8.280 nan 0.000 0.510 52 F N 3.199 123.276 119.950 0.211 0.000 2.631 52 F HA 0.708 5.235 4.527 -0.001 0.000 0.328 52 F C -1.912 173.785 175.800 -0.173 0.000 1.067 52 F CA -1.309 56.634 58.000 -0.095 0.000 0.969 52 F CB 1.236 40.064 39.000 -0.286 0.000 1.332 52 F HN 0.177 nan 8.300 nan 0.000 0.490 53 L N 1.903 122.932 121.223 -0.324 0.000 2.342 53 L HA 0.800 5.140 4.340 -0.000 0.000 0.271 53 L C -1.077 175.537 176.870 -0.426 0.000 1.008 53 L CA -1.383 53.138 54.840 -0.531 0.000 0.818 53 L CB 2.094 43.593 42.059 -0.932 0.000 1.296 53 L HN 0.540 nan 8.230 nan 0.000 0.427 54 V N 3.492 123.244 119.914 -0.269 0.000 2.407 54 V HA 0.511 4.630 4.120 -0.000 0.000 0.291 54 V C -0.238 175.803 176.094 -0.088 0.000 1.018 54 V CA -0.451 61.779 62.300 -0.117 0.000 0.842 54 V CB 1.719 33.519 31.823 -0.040 0.000 0.996 54 V HN 0.617 nan 8.190 nan 0.000 0.426 55 I N 3.300 123.852 120.570 -0.030 0.000 2.689 55 I HA 0.803 4.973 4.170 -0.000 0.000 0.299 55 I C -2.743 173.484 176.117 0.182 0.000 1.059 55 I CA -2.638 58.707 61.300 0.074 0.000 1.055 55 I CB 2.962 40.932 38.000 -0.049 0.000 1.243 55 I HN 0.356 nan 8.210 nan 0.000 0.425 56 P HA 0.242 nan 4.420 nan 0.000 0.277 56 P C -0.570 176.921 177.300 0.317 0.000 1.240 56 P CA -0.404 62.843 63.100 0.245 0.000 0.798 56 P CB 1.710 33.520 31.700 0.183 0.000 0.979 57 K N 0.610 121.140 120.400 0.217 0.000 2.228 57 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 57 K C 1.180 177.908 176.600 0.214 0.000 1.051 57 K CA 0.755 57.160 56.287 0.198 0.000 0.960 57 K CB 0.039 32.611 32.500 0.120 0.000 0.743 57 K HN 0.393 nan 8.250 nan 0.000 0.458 58 K N 1.662 122.162 120.400 0.166 0.000 2.350 58 K HA -0.039 4.280 4.320 -0.000 0.000 0.279 58 K C -0.825 175.847 176.600 0.121 0.000 1.027 58 K CA -0.022 56.342 56.287 0.128 0.000 0.969 58 K CB 0.443 32.989 32.500 0.077 0.000 0.954 58 K HN 0.140 nan 8.250 nan 0.000 0.474 59 H N 5.874 124.937 119.070 -0.010 0.000 3.015 59 H HA 0.160 4.716 4.556 -0.000 0.000 0.268 59 H C -0.703 174.528 175.328 -0.162 0.000 1.113 59 H CA -0.455 55.503 56.048 -0.150 0.000 1.479 59 H CB 0.179 29.947 29.762 0.009 0.000 1.493 59 H HN 0.426 nan 8.280 nan 0.000 0.486 60 I N 4.878 125.298 120.570 -0.249 0.000 2.382 60 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 60 I C 1.399 177.383 176.117 -0.222 0.000 1.002 60 I CA -0.382 60.786 61.300 -0.219 0.000 1.135 60 I CB 1.969 39.912 38.000 -0.095 0.000 1.288 60 I HN 0.623 nan 8.210 nan 0.000 0.448 61 S N 4.651 120.197 115.700 -0.257 0.000 2.402 61 S HA -0.069 4.400 4.470 -0.000 0.000 0.229 61 S C 0.540 175.188 174.600 0.079 0.000 1.021 61 S CA 0.527 58.708 58.200 -0.032 0.000 0.974 61 S CB -0.098 63.101 63.200 -0.002 0.000 0.800 61 S HN 0.778 nan 8.310 nan 0.000 0.484 62 Q N -1.641 118.174 119.800 0.025 0.000 2.702 62 Q HA 0.468 4.808 4.340 -0.000 0.000 0.289 62 Q C 0.067 176.067 176.000 -0.001 0.000 0.923 62 Q CA -0.811 55.001 55.803 0.014 0.000 0.787 62 Q CB 0.576 29.347 28.738 0.056 0.000 1.476 62 Q HN 0.042 nan 8.270 nan 0.000 0.402 63 I N 2.099 122.662 120.570 -0.012 0.000 2.286 63 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 63 I C 2.197 178.314 176.117 0.001 0.000 1.115 63 I CA 2.594 63.889 61.300 -0.008 0.000 1.392 63 I CB -0.057 37.934 38.000 -0.016 0.000 1.065 63 I HN 0.832 nan 8.210 nan 0.000 0.418 64 S N 0.191 115.897 115.700 0.009 0.000 2.507 64 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 64 S C 1.786 176.392 174.600 0.010 0.000 0.988 64 S CA 0.650 58.858 58.200 0.013 0.000 0.944 64 S CB -0.554 62.660 63.200 0.023 0.000 0.762 64 S HN 0.440 nan 8.310 nan 0.000 0.526 65 A N 0.356 123.180 122.820 0.006 0.000 2.390 65 A HA 0.779 5.099 4.320 -0.000 0.000 0.232 65 A C 0.990 178.566 177.584 -0.014 0.000 1.233 65 A CA 0.122 52.156 52.037 -0.005 0.000 0.907 65 A CB -0.364 18.630 19.000 -0.011 0.000 0.967 65 A HN 0.730 nan 8.150 nan 0.000 0.512 66 A N 0.518 123.332 122.820 -0.009 0.000 2.425 66 A HA 0.493 4.813 4.320 -0.000 0.000 0.249 66 A C 0.140 177.721 177.584 -0.004 0.000 1.084 66 A CA -0.186 51.846 52.037 -0.008 0.000 0.781 66 A CB 0.117 19.116 19.000 -0.001 0.000 1.019 66 A HN 0.556 nan 8.150 nan 0.000 0.490 67 E N 0.559 120.757 120.200 -0.003 0.000 2.280 67 E HA 0.165 4.514 4.350 -0.000 0.000 0.261 67 E C -0.238 176.364 176.600 0.004 0.000 1.088 67 E CA -0.813 55.587 56.400 -0.000 0.000 0.915 67 E CB 0.663 30.363 29.700 -0.001 0.000 1.141 67 E HN 0.644 nan 8.360 nan 0.000 0.433 68 D N 0.917 121.320 120.400 0.004 0.000 2.178 68 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 68 D C 1.617 177.921 176.300 0.008 0.000 0.980 68 D CA 1.169 55.173 54.000 0.006 0.000 0.842 68 D CB -0.230 40.574 40.800 0.006 0.000 0.948 68 D HN 0.487 nan 8.370 nan 0.000 0.472 69 A N 0.823 123.647 122.820 0.007 0.000 2.121 69 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 69 A C 1.482 179.072 177.584 0.010 0.000 1.154 69 A CA 1.109 53.150 52.037 0.008 0.000 0.679 69 A CB -0.100 18.904 19.000 0.006 0.000 0.795 69 A HN -0.009 nan 8.150 nan 0.000 0.458 70 D N -0.412 119.995 120.400 0.011 0.000 2.349 70 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 70 D C 1.541 177.855 176.300 0.024 0.000 1.029 70 D CA 0.283 54.293 54.000 0.017 0.000 0.879 70 D CB -0.094 40.714 40.800 0.013 0.000 0.906 70 D HN 0.609 nan 8.370 nan 0.000 0.528 71 E N 0.413 120.626 120.200 0.021 0.000 2.048 71 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 71 E C 1.938 178.560 176.600 0.037 0.000 1.021 71 E CA 1.244 57.659 56.400 0.025 0.000 0.825 71 E CB 0.108 29.820 29.700 0.020 0.000 0.756 71 E HN 0.042 nan 8.360 nan 0.000 0.454 72 S N 0.567 116.288 115.700 0.035 0.000 2.370 72 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 72 S C 1.864 176.510 174.600 0.077 0.000 1.033 72 S CA 0.980 59.208 58.200 0.047 0.000 1.011 72 S CB -0.282 62.933 63.200 0.026 0.000 0.852 72 S HN 0.179 nan 8.310 nan 0.000 0.457 73 L N 1.768 123.029 121.223 0.064 0.000 2.046 73 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 73 L C 1.901 178.845 176.870 0.123 0.000 1.077 73 L CA 1.626 56.523 54.840 0.095 0.000 0.747 73 L CB -0.675 41.422 42.059 0.063 0.000 0.896 73 L HN 0.295 nan 8.230 nan 0.000 0.432 74 L N -0.829 120.442 121.223 0.079 0.000 2.093 74 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 74 L C 2.479 179.387 176.870 0.064 0.000 1.085 74 L CA 1.136 56.014 54.840 0.063 0.000 0.755 74 L CB -1.282 40.800 42.059 0.039 0.000 0.904 74 L HN 0.460 nan 8.230 nan 0.000 0.435 75 G N -1.814 107.029 108.800 0.072 0.000 2.443 75 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 75 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 75 G C 1.488 176.438 174.900 0.083 0.000 1.131 75 G CA 0.320 45.459 45.100 0.065 0.000 0.775 75 G HN 0.420 nan 8.290 nan 0.000 0.547 76 H N 0.468 119.552 119.070 0.024 0.000 2.387 76 H HA 0.045 4.601 4.556 -0.000 0.000 0.299 76 H C 2.498 177.839 175.328 0.020 0.000 1.090 76 H CA 0.965 57.030 56.048 0.028 0.000 1.332 76 H CB 0.077 29.866 29.762 0.045 0.000 1.386 76 H HN 0.294 nan 8.280 nan 0.000 0.516 77 L N -0.042 121.178 121.223 -0.006 0.000 2.083 77 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 77 L C 2.821 179.639 176.870 -0.087 0.000 1.083 77 L CA 1.056 55.867 54.840 -0.049 0.000 0.752 77 L CB -0.351 41.717 42.059 0.014 0.000 0.899 77 L HN 0.290 nan 8.230 nan 0.000 0.433 78 M N -0.826 118.743 119.600 -0.052 0.000 2.200 78 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 78 M C 2.226 178.487 176.300 -0.064 0.000 1.066 78 M CA 1.319 56.597 55.300 -0.037 0.000 1.127 78 M CB -0.146 32.454 32.600 0.000 0.000 1.379 78 M HN 0.155 nan 8.290 nan 0.000 0.420 79 I N -0.312 120.195 120.570 -0.105 0.000 2.252 79 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 79 I C 2.369 178.349 176.117 -0.229 0.000 1.102 79 I CA 1.319 62.541 61.300 -0.129 0.000 1.385 79 I CB -0.959 36.975 38.000 -0.110 0.000 1.064 79 I HN 0.102 nan 8.210 nan 0.000 0.414 80 V N 1.119 120.816 119.914 -0.361 0.000 2.427 80 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 80 V C 2.658 178.561 176.094 -0.319 0.000 1.051 80 V CA 1.847 63.856 62.300 -0.485 0.000 1.048 80 V CB -1.255 30.243 31.823 -0.542 0.000 0.666 80 V HN 0.488 nan 8.190 nan 0.000 0.456 81 G N 1.238 109.938 108.800 -0.167 0.000 2.418 81 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.217 81 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.217 81 G C 1.509 176.343 174.900 -0.111 0.000 1.158 81 G CA 1.244 46.315 45.100 -0.049 0.000 0.771 81 G HN 0.657 nan 8.290 nan 0.000 0.545 82 K N 0.664 120.996 120.400 -0.114 0.000 2.148 82 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 82 K C 2.143 178.675 176.600 -0.115 0.000 1.050 82 K CA 1.352 57.588 56.287 -0.085 0.000 0.942 82 K CB -0.150 32.400 32.500 0.083 0.000 0.724 82 K HN 0.249 nan 8.250 nan 0.000 0.446 83 K N 0.290 120.590 120.400 -0.166 0.000 2.031 83 K HA -0.015 4.304 4.320 -0.000 0.000 0.205 83 K C 2.138 178.606 176.600 -0.221 0.000 1.049 83 K CA 1.453 57.625 56.287 -0.191 0.000 0.939 83 K CB -0.329 32.007 32.500 -0.274 0.000 0.717 83 K HN 0.193 nan 8.250 nan 0.000 0.438 84 C N 0.716 119.840 119.300 -0.294 0.000 2.425 84 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 84 C C 2.863 177.678 174.990 -0.292 0.000 1.280 84 C CA 0.783 59.579 59.018 -0.369 0.000 1.744 84 C CB -0.864 26.520 27.740 -0.592 0.000 1.989 84 C HN 0.535 nan 8.230 nan 0.000 0.491 85 A N 0.578 123.314 122.820 -0.139 0.000 1.933 85 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 85 A C 2.350 179.882 177.584 -0.086 0.000 1.175 85 A CA 2.102 54.067 52.037 -0.119 0.000 0.628 85 A CB -0.786 17.872 19.000 -0.570 0.000 0.814 85 A HN 0.576 nan 8.150 nan 0.000 0.444 86 A N -0.021 122.752 122.820 -0.078 0.000 1.873 86 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 86 A C 1.791 179.354 177.584 -0.034 0.000 1.186 86 A CA 1.794 53.817 52.037 -0.022 0.000 0.616 86 A CB -0.594 18.396 19.000 -0.017 0.000 0.823 86 A HN 0.433 nan 8.150 nan 0.000 0.442 87 D N 0.165 120.521 120.400 -0.072 0.000 2.149 87 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 87 D C 1.643 177.914 176.300 -0.049 0.000 0.990 87 D CA 1.015 54.977 54.000 -0.063 0.000 0.839 87 D CB -0.306 40.440 40.800 -0.091 0.000 0.948 87 D HN 0.457 nan 8.370 nan 0.000 0.460 88 L N -0.445 120.738 121.223 -0.066 0.000 2.610 88 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 88 L C 1.322 178.204 176.870 0.020 0.000 1.149 88 L CA 0.331 55.159 54.840 -0.021 0.000 0.872 88 L CB -0.320 41.727 42.059 -0.020 0.000 0.992 88 L HN 0.086 nan 8.230 nan 0.000 0.447 89 G N 0.838 109.648 108.800 0.017 0.000 2.198 89 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 89 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 89 G C 0.228 175.164 174.900 0.061 0.000 1.042 89 G CA -0.258 44.863 45.100 0.035 0.000 0.791 89 G HN 0.295 nan 8.290 nan 0.000 0.502 90 L N -0.166 121.107 121.223 0.083 0.000 2.382 90 L HA 0.232 4.571 4.340 -0.000 0.000 0.259 90 L C 1.879 178.840 176.870 0.151 0.000 1.291 90 L CA -0.166 54.754 54.840 0.134 0.000 1.176 90 L CB 0.146 42.315 42.059 0.183 0.000 1.373 90 L HN 0.171 nan 8.230 nan 0.000 0.426 91 K N 0.731 121.188 120.400 0.096 0.000 2.097 91 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 91 K C 1.502 178.139 176.600 0.062 0.000 1.050 91 K CA 1.225 57.556 56.287 0.073 0.000 0.938 91 K CB 0.104 32.632 32.500 0.046 0.000 0.718 91 K HN 0.309 nan 8.250 nan 0.000 0.442 92 K N 0.004 120.439 120.400 0.059 0.000 2.487 92 K HA 0.106 4.425 4.320 -0.000 0.000 0.192 92 K C 0.192 176.799 176.600 0.011 0.000 1.027 92 K CA 0.171 56.476 56.287 0.029 0.000 1.054 92 K CB 0.707 33.221 32.500 0.023 0.000 0.824 92 K HN 0.308 nan 8.250 nan 0.000 0.510 93 G N 0.481 109.311 108.800 0.050 0.000 2.384 93 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.668 93 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.668 93 G C -1.504 173.459 174.900 0.105 0.000 1.280 93 G CA -0.721 44.339 45.100 -0.067 0.000 0.992 93 G HN 0.183 nan 8.290 nan 0.000 0.512 94 Y N -3.151 117.139 120.300 -0.017 0.000 2.814 94 Y HA 0.854 5.403 4.550 -0.000 0.000 0.348 94 Y C -0.653 175.222 175.900 -0.043 0.000 1.245 94 Y CA -0.983 57.099 58.100 -0.030 0.000 1.086 94 Y CB 0.959 39.402 38.460 -0.029 0.000 1.373 94 Y HN 0.887 nan 8.280 nan 0.000 0.451 95 R N 1.783 122.374 120.500 0.152 0.000 2.561 95 R HA 0.749 5.089 4.340 -0.000 0.000 0.297 95 R C -1.743 174.603 176.300 0.077 0.000 0.969 95 R CA -0.805 55.337 56.100 0.069 0.000 0.879 95 R CB 1.583 31.901 30.300 0.029 0.000 1.178 95 R HN 0.903 nan 8.270 nan 0.000 0.445 96 M N 3.991 123.638 119.600 0.077 0.000 2.336 96 M HA 0.439 4.919 4.480 -0.000 0.000 0.342 96 M C -1.107 175.211 176.300 0.029 0.000 1.128 96 M CA -0.974 54.351 55.300 0.042 0.000 1.016 96 M CB 2.198 34.835 32.600 0.061 0.000 1.665 96 M HN 0.266 nan 8.290 nan 0.000 0.445 97 V N 3.513 123.450 119.914 0.039 0.000 2.686 97 V HA 0.542 4.661 4.120 -0.000 0.000 0.306 97 V C -0.842 175.312 176.094 0.100 0.000 1.065 97 V CA -0.806 61.522 62.300 0.046 0.000 0.894 97 V CB 2.375 34.184 31.823 -0.024 0.000 1.004 97 V HN 0.617 nan 8.190 nan 0.000 0.424 98 V N 4.248 124.183 119.914 0.034 0.000 2.444 98 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 98 V C -0.465 175.609 176.094 -0.033 0.000 1.022 98 V CA -0.768 61.523 62.300 -0.015 0.000 0.850 98 V CB 1.947 33.748 31.823 -0.038 0.000 0.992 98 V HN 0.859 nan 8.190 nan 0.000 0.426 99 N N 3.415 122.075 118.700 -0.067 0.000 2.430 99 N HA 0.501 5.241 4.740 -0.000 0.000 0.292 99 N C -0.574 174.881 175.510 -0.092 0.000 1.051 99 N CA -0.492 52.524 53.050 -0.057 0.000 0.917 99 N CB 2.393 40.872 38.487 -0.013 0.000 1.164 99 N HN 0.816 nan 8.380 nan 0.000 0.484 100 E N 0.877 121.045 120.200 -0.054 0.000 2.224 100 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 100 E C 0.301 176.899 176.600 -0.003 0.000 0.878 100 E CA -0.540 55.834 56.400 -0.043 0.000 0.759 100 E CB 0.839 30.527 29.700 -0.019 0.000 1.164 100 E HN 0.723 nan 8.360 nan 0.000 0.414 101 G N 2.934 111.748 108.800 0.022 0.000 2.697 101 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.240 101 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.240 101 G C 0.914 175.878 174.900 0.106 0.000 1.346 101 G CA 0.225 45.398 45.100 0.123 0.000 0.887 101 G HN 1.172 nan 8.290 nan 0.000 0.569 102 S N -1.066 114.705 115.700 0.118 0.000 2.368 102 S HA -0.092 4.377 4.470 -0.000 0.000 0.224 102 S C 1.641 176.269 174.600 0.047 0.000 1.029 102 S CA 2.151 60.404 58.200 0.087 0.000 0.988 102 S CB -0.189 63.057 63.200 0.075 0.000 0.838 102 S HN 0.628 nan 8.310 nan 0.000 0.462 103 D N 1.978 122.397 120.400 0.032 0.000 2.178 103 D HA 0.079 4.719 4.640 -0.000 0.000 0.202 103 D C 2.108 178.408 176.300 0.001 0.000 0.974 103 D CA 1.261 55.268 54.000 0.011 0.000 0.841 103 D CB -0.899 39.903 40.800 0.005 0.000 0.953 103 D HN 0.568 nan 8.370 nan 0.000 0.478 104 G N -0.595 108.208 108.800 0.005 0.000 2.484 104 G HA2 0.123 4.083 3.960 -0.000 0.000 0.218 104 G HA3 0.123 4.083 3.960 -0.000 0.000 0.218 104 G C 1.192 176.088 174.900 -0.007 0.000 1.130 104 G CA 0.762 45.856 45.100 -0.010 0.000 0.784 104 G HN 0.484 nan 8.290 nan 0.000 0.543 105 G N -1.091 107.717 108.800 0.014 0.000 2.134 105 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.209 105 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.209 105 G C 0.114 175.044 174.900 0.050 0.000 0.993 105 G CA 0.288 45.405 45.100 0.029 0.000 0.669 105 G HN 0.731 nan 8.290 nan 0.000 0.519 106 Q N 0.395 120.206 119.800 0.018 0.000 2.293 106 Q HA 0.612 4.951 4.340 -0.000 0.000 0.263 106 Q C 1.061 177.057 176.000 -0.006 0.000 1.002 106 Q CA 0.389 56.167 55.803 -0.041 0.000 0.910 106 Q CB 0.575 29.167 28.738 -0.243 0.000 1.185 106 Q HN 0.210 nan 8.270 nan 0.000 0.401 107 S N 2.393 118.125 115.700 0.053 0.000 2.527 107 S HA 0.125 4.595 4.470 -0.000 0.000 0.227 107 S C -0.012 174.660 174.600 0.119 0.000 1.059 107 S CA -0.202 58.070 58.200 0.121 0.000 0.919 107 S CB 0.847 64.101 63.200 0.091 0.000 0.805 107 S HN 0.476 nan 8.310 nan 0.000 0.500 108 V N 2.958 122.866 119.914 -0.010 0.000 2.350 108 V HA 0.305 4.425 4.120 -0.000 0.000 0.276 108 V C -1.029 175.030 176.094 -0.058 0.000 1.028 108 V CA -0.559 61.688 62.300 -0.088 0.000 0.860 108 V CB 0.295 31.818 31.823 -0.500 0.000 0.990 108 V HN 0.382 nan 8.190 nan 0.000 0.453 109 Y N 4.590 124.948 120.300 0.097 0.000 2.724 109 Y HA 0.356 4.905 4.550 -0.001 0.000 0.354 109 Y C 0.499 176.607 175.900 0.346 0.000 1.270 109 Y CA 0.019 58.231 58.100 0.187 0.000 1.902 109 Y CB -0.554 37.982 38.460 0.127 0.000 1.981 109 Y HN 0.748 nan 8.280 nan 0.000 0.428 110 H N -1.223 118.012 119.070 0.274 0.000 3.179 110 H HA 0.410 4.966 4.556 -0.000 0.000 0.331 110 H C -1.177 174.421 175.328 0.451 0.000 1.013 110 H CA -0.831 55.474 56.048 0.428 0.000 1.430 110 H CB 0.882 30.906 29.762 0.437 0.000 1.895 110 H HN 0.070 nan 8.280 nan 0.000 0.468 111 V N 6.507 126.622 119.914 0.335 0.000 2.681 111 V HA 0.014 4.134 4.120 -0.000 0.000 0.306 111 V C 0.229 176.568 176.094 0.408 0.000 1.077 111 V CA 0.882 63.325 62.300 0.239 0.000 1.224 111 V CB -0.305 31.570 31.823 0.088 0.000 0.879 111 V HN 0.793 nan 8.190 nan 0.000 0.494 112 H N 3.878 123.032 119.070 0.139 0.000 2.974 112 H HA 0.602 5.157 4.556 -0.000 0.000 0.366 112 H C -1.367 173.899 175.328 -0.102 0.000 1.155 112 H CA -1.341 54.706 56.048 -0.001 0.000 1.186 112 H CB 1.810 31.556 29.762 -0.026 0.000 1.799 112 H HN 0.515 nan 8.280 nan 0.000 0.541 113 L N 3.389 124.552 121.223 -0.100 0.000 2.296 113 L HA 0.341 4.681 4.340 -0.000 0.000 0.286 113 L C -0.584 176.183 176.870 -0.172 0.000 1.023 113 L CA -0.296 54.477 54.840 -0.112 0.000 0.812 113 L CB 0.921 42.936 42.059 -0.073 0.000 1.223 113 L HN 0.646 nan 8.230 nan 0.000 0.421 114 H N 4.388 123.416 119.070 -0.071 0.000 2.487 114 H HA 0.498 5.054 4.556 -0.000 0.000 0.333 114 H C -0.968 174.210 175.328 -0.250 0.000 1.114 114 H CA -0.581 55.414 56.048 -0.089 0.000 1.310 114 H CB 1.918 31.681 29.762 0.002 0.000 1.462 114 H HN 0.417 nan 8.280 nan 0.000 0.516 115 V N 5.529 125.227 119.914 -0.360 0.000 2.409 115 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 115 V C -0.458 175.357 176.094 -0.465 0.000 1.017 115 V CA -0.619 61.345 62.300 -0.560 0.000 0.841 115 V CB 1.320 32.437 31.823 -1.177 0.000 1.003 115 V HN 0.411 nan 8.190 nan 0.000 0.426 116 L N 4.173 125.250 121.223 -0.243 0.000 2.346 116 L HA 1.041 5.381 4.340 -0.000 0.000 0.274 116 L C 0.584 177.447 176.870 -0.012 0.000 1.007 116 L CA 0.225 54.955 54.840 -0.183 0.000 0.818 116 L CB 2.031 43.910 42.059 -0.299 0.000 1.284 116 L HN 0.797 nan 8.230 nan 0.000 0.424 117 G N -0.629 108.197 108.800 0.044 0.000 2.548 117 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 117 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 117 G C 0.069 175.024 174.900 0.091 0.000 1.349 117 G CA 0.128 45.288 45.100 0.100 0.000 0.792 117 G HN 0.956 nan 8.290 nan 0.000 0.481 118 G N -1.114 107.740 108.800 0.091 0.000 2.175 118 G HA2 0.058 4.018 3.960 -0.000 0.000 0.244 118 G HA3 0.058 4.018 3.960 -0.000 0.000 0.244 118 G C 0.309 175.241 174.900 0.054 0.000 0.982 118 G CA 1.436 46.580 45.100 0.074 0.000 0.641 118 G HN 1.693 nan 8.290 nan 0.000 0.527 119 R N -1.491 119.037 120.500 0.047 0.000 2.716 119 R HA 0.672 5.012 4.340 -0.000 0.000 0.271 119 R C -0.739 175.578 176.300 0.027 0.000 1.028 119 R CA -0.967 55.153 56.100 0.033 0.000 0.883 119 R CB 0.505 30.823 30.300 0.030 0.000 1.250 119 R HN 0.157 nan 8.270 nan 0.000 0.465 120 Q N 2.205 122.017 119.800 0.021 0.000 2.286 120 Q HA 0.189 4.529 4.340 -0.000 0.000 0.267 120 Q C -0.676 175.338 176.000 0.023 0.000 1.028 120 Q CA 0.232 56.045 55.803 0.017 0.000 0.901 120 Q CB 0.753 29.499 28.738 0.014 0.000 1.183 120 Q HN 0.507 nan 8.270 nan 0.000 0.392 121 M N 3.363 122.979 119.600 0.026 0.000 2.235 121 M HA 0.266 4.746 4.480 -0.000 0.000 0.351 121 M C 0.255 176.600 176.300 0.076 0.000 1.178 121 M CA 0.081 55.406 55.300 0.042 0.000 1.143 121 M CB 0.592 33.218 32.600 0.044 0.000 1.530 121 M HN 0.720 nan 8.290 nan 0.000 0.461 122 N N 0.856 119.612 118.700 0.094 0.000 2.491 122 N HA 0.432 5.172 4.740 -0.000 0.000 0.279 122 N C -1.633 174.042 175.510 0.275 0.000 1.236 122 N CA -0.407 52.725 53.050 0.136 0.000 0.982 122 N CB 1.818 40.350 38.487 0.076 0.000 1.194 122 N HN 0.608 nan 8.380 nan 0.000 0.582 123 W N 1.796 123.080 121.300 -0.028 0.000 3.022 123 W HA 0.388 5.047 4.660 -0.000 0.000 0.335 123 W C -2.166 174.340 176.519 -0.023 0.000 1.133 123 W CA -1.224 56.105 57.345 -0.028 0.000 1.219 123 W CB 1.641 31.085 29.460 -0.027 0.000 1.409 123 W HN 0.465 nan 8.180 nan 0.000 0.507 124 P HA 0.153 nan 4.420 nan 0.000 0.272 124 P C -2.372 174.536 177.300 -0.653 0.000 1.240 124 P CA -0.768 61.743 63.100 -0.982 0.000 0.791 124 P CB 0.622 31.935 31.700 -0.646 0.000 0.978 125 P HA 0.171 nan 4.420 nan 0.000 0.220 125 P C -0.136 177.004 177.300 -0.268 0.000 1.806 125 P CA 0.528 63.403 63.100 -0.376 0.000 0.976 125 P CB -0.275 31.232 31.700 -0.322 0.000 1.952 126 G N 0.000 108.664 108.800 -0.226 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G CA 0.000 45.002 45.100 -0.163 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925