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 4rhn_1_A DATA FIRST_RESID 12 DATA SEQUENCE RPGGDTIFGK IIRKEIPAKI IFEDDQCLAF HDISPQAPTH FLVIPKKHIS DATA SEQUENCE QISAAEDADE SLLGHLMIVG KKCAADLGLK KGYRMVVNEG SDGGQSVYHV DATA SEQUENCE HLHVLGGRQM NWPPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.305 176.300 0.009 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 -0.009 0.000 0.687 13 P HA 0.734 nan 4.420 nan 0.000 0.281 13 P C 0.894 178.229 177.300 0.060 0.000 1.249 13 P CA 0.968 64.091 63.100 0.038 0.000 0.810 13 P CB 1.522 33.243 31.700 0.035 0.000 1.008 14 G N -0.554 108.310 108.800 0.106 0.000 2.201 14 G HA2 0.286 4.244 3.960 -0.004 0.000 0.212 14 G HA3 0.286 4.244 3.960 -0.004 0.000 0.212 14 G C 0.428 175.479 174.900 0.252 0.000 0.994 14 G CA 0.023 45.227 45.100 0.174 0.000 0.644 14 G HN 1.255 nan 8.290 nan 0.000 0.508 15 G N -0.637 108.238 108.800 0.126 0.000 2.661 15 G HA2 0.163 4.121 3.960 -0.004 0.000 0.685 15 G HA3 0.163 4.121 3.960 -0.004 0.000 0.685 15 G C -0.234 174.648 174.900 -0.029 0.000 1.298 15 G CA 0.347 45.443 45.100 -0.007 0.000 0.855 15 G HN 0.545 nan 8.290 nan 0.000 0.560 16 D N 0.140 120.466 120.400 -0.122 0.000 2.395 16 D HA 0.149 4.786 4.640 -0.004 0.000 0.213 16 D C 1.708 177.994 176.300 -0.023 0.000 1.110 16 D CA 1.033 54.996 54.000 -0.061 0.000 0.835 16 D CB 0.533 41.283 40.800 -0.083 0.000 0.965 16 D HN 0.799 nan 8.370 nan 0.000 0.505 17 T N -1.387 113.179 114.554 0.020 0.000 2.814 17 T HA 0.259 4.606 4.350 -0.004 0.000 0.284 17 T C 2.009 176.677 174.700 -0.053 0.000 0.998 17 T CA -0.716 61.362 62.100 -0.036 0.000 0.935 17 T CB 0.865 69.692 68.868 -0.068 0.000 1.167 17 T HN -0.006 nan 8.240 nan 0.000 0.545 18 I N -1.758 118.726 120.570 -0.143 0.000 2.454 18 I HA -0.015 4.153 4.170 -0.004 0.000 0.254 18 I C 1.963 178.110 176.117 0.050 0.000 1.156 18 I CA 1.242 62.496 61.300 -0.076 0.000 1.433 18 I CB -0.863 37.078 38.000 -0.100 0.000 1.082 18 I HN 0.313 nan 8.210 nan 0.000 0.432 19 F N 2.547 122.433 119.950 -0.108 0.000 2.171 19 F HA 0.001 4.525 4.527 -0.005 0.000 0.300 19 F C 2.665 178.377 175.800 -0.147 0.000 1.090 19 F CA 0.873 58.757 58.000 -0.193 0.000 1.293 19 F CB -1.651 37.144 39.000 -0.341 0.000 1.013 19 F HN 0.160 nan 8.300 nan 0.000 0.486 20 G N -0.168 108.721 108.800 0.148 0.000 2.422 20 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.218 20 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.218 20 G C 1.817 176.733 174.900 0.027 0.000 1.146 20 G CA 0.470 45.632 45.100 0.102 0.000 0.769 20 G HN 0.286 nan 8.290 nan 0.000 0.547 21 K N -0.158 120.244 120.400 0.003 0.000 2.097 21 K HA 0.131 4.448 4.320 -0.004 0.000 0.205 21 K C 2.366 178.927 176.600 -0.066 0.000 1.050 21 K CA 0.582 56.851 56.287 -0.030 0.000 0.938 21 K CB -0.144 32.335 32.500 -0.035 0.000 0.718 21 K HN 0.307 nan 8.250 nan 0.000 0.442 22 I N 1.104 121.610 120.570 -0.105 0.000 2.202 22 I HA -0.269 3.898 4.170 -0.004 0.000 0.242 22 I C 2.271 178.288 176.117 -0.168 0.000 1.091 22 I CA 1.254 62.427 61.300 -0.212 0.000 1.368 22 I CB -0.218 37.519 38.000 -0.439 0.000 1.058 22 I HN 0.101 nan 8.210 nan 0.000 0.410 23 I N 0.378 120.879 120.570 -0.115 0.000 2.208 23 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 23 I C 2.341 178.430 176.117 -0.046 0.000 1.097 23 I CA 1.484 62.745 61.300 -0.066 0.000 1.363 23 I CB -0.327 37.669 38.000 -0.005 0.000 1.051 23 I HN 0.144 nan 8.210 nan 0.000 0.413 24 R N 0.668 121.147 120.500 -0.035 0.000 2.313 24 R HA -0.015 4.322 4.340 -0.004 0.000 0.199 24 R C 0.116 176.392 176.300 -0.039 0.000 0.958 24 R CA 0.066 56.150 56.100 -0.027 0.000 1.047 24 R CB 0.136 30.427 30.300 -0.015 0.000 0.955 24 R HN 0.068 nan 8.270 nan 0.000 0.481 25 K N 0.056 120.421 120.400 -0.058 0.000 3.117 25 K HA -0.200 4.118 4.320 -0.004 0.000 0.269 25 K C 0.020 176.590 176.600 -0.050 0.000 1.098 25 K CA 0.885 57.136 56.287 -0.061 0.000 0.785 25 K CB -1.415 31.054 32.500 -0.051 0.000 1.242 25 K HN 0.404 nan 8.250 nan 0.000 0.491 26 E N -0.224 119.947 120.200 -0.049 0.000 2.318 26 E HA 0.070 4.417 4.350 -0.004 0.000 0.193 26 E C 0.827 177.402 176.600 -0.043 0.000 0.998 26 E CA 1.032 57.408 56.400 -0.039 0.000 0.859 26 E CB 0.119 29.799 29.700 -0.032 0.000 0.812 26 E HN 0.633 nan 8.360 nan 0.000 0.492 27 I N -1.447 119.088 120.570 -0.057 0.000 2.619 27 I HA 0.477 4.644 4.170 -0.004 0.000 0.292 27 I C -2.833 173.237 176.117 -0.077 0.000 1.100 27 I CA -2.953 58.312 61.300 -0.058 0.000 1.043 27 I CB 2.197 40.163 38.000 -0.057 0.000 1.239 27 I HN -0.302 nan 8.210 nan 0.000 0.420 28 P HA 0.500 nan 4.420 nan 0.000 0.274 28 P C -0.828 176.426 177.300 -0.077 0.000 1.231 28 P CA -0.067 62.996 63.100 -0.062 0.000 0.790 28 P CB 1.646 33.325 31.700 -0.035 0.000 0.951 29 A N 1.918 124.692 122.820 -0.077 0.000 2.609 29 A HA 0.538 4.855 4.320 -0.004 0.000 0.291 29 A C -1.019 176.583 177.584 0.031 0.000 1.096 29 A CA -0.858 51.143 52.037 -0.061 0.000 0.684 29 A CB 1.198 20.036 19.000 -0.270 0.000 1.282 29 A HN 0.395 nan 8.150 nan 0.000 0.412 30 K N 1.637 122.121 120.400 0.140 0.000 2.180 30 K HA 0.422 4.739 4.320 -0.004 0.000 0.250 30 K C -0.830 175.910 176.600 0.234 0.000 1.135 30 K CA 0.302 56.698 56.287 0.182 0.000 1.037 30 K CB 0.078 32.718 32.500 0.234 0.000 1.624 30 K HN 0.523 nan 8.250 nan 0.000 0.382 31 I N 3.292 123.942 120.570 0.133 0.000 2.471 31 I HA -0.008 4.160 4.170 -0.004 0.000 0.286 31 I C 1.194 177.355 176.117 0.074 0.000 1.079 31 I CA 0.046 61.411 61.300 0.109 0.000 1.398 31 I CB 0.650 38.669 38.000 0.032 0.000 1.403 31 I HN 0.540 nan 8.210 nan 0.000 0.530 32 I N 5.608 126.198 120.570 0.034 0.000 2.810 32 I HA 0.110 4.278 4.170 -0.004 0.000 0.262 32 I C 0.167 176.346 176.117 0.103 0.000 1.131 32 I CA 0.727 62.020 61.300 -0.012 0.000 1.453 32 I CB 0.312 38.171 38.000 -0.236 0.000 1.161 32 I HN 0.432 nan 8.210 nan 0.000 0.444 33 F N 0.433 120.335 119.950 -0.080 0.000 2.678 33 F HA 0.507 5.032 4.527 -0.003 0.000 0.308 33 F C -1.396 174.394 175.800 -0.018 0.000 1.118 33 F CA -0.798 57.169 58.000 -0.055 0.000 0.959 33 F CB 1.512 40.461 39.000 -0.085 0.000 1.305 33 F HN -0.175 nan 8.300 nan 0.000 0.443 34 E N 3.367 122.968 120.200 -0.998 0.000 2.321 34 E HA 0.384 4.731 4.350 -0.004 0.000 0.281 34 E C -2.131 173.990 176.600 -0.798 0.000 0.910 34 E CA -0.627 55.386 56.400 -0.645 0.000 0.770 34 E CB 1.888 31.408 29.700 -0.301 0.000 1.225 34 E HN 0.691 nan 8.360 nan 0.000 0.417 35 D N 1.923 122.076 120.400 -0.412 0.000 2.801 35 D HA 0.125 4.762 4.640 -0.004 0.000 0.277 35 D C 0.672 176.934 176.300 -0.062 0.000 1.125 35 D CA -0.365 53.518 54.000 -0.195 0.000 1.102 35 D CB 0.149 40.968 40.800 0.032 0.000 1.400 35 D HN 0.418 nan 8.370 nan 0.000 0.601 36 D N -1.046 119.342 120.400 -0.019 0.000 2.310 36 D HA -0.186 4.451 4.640 -0.004 0.000 0.212 36 D C 1.069 177.367 176.300 -0.004 0.000 0.965 36 D CA 1.220 55.209 54.000 -0.017 0.000 0.879 36 D CB -0.024 40.764 40.800 -0.020 0.000 0.921 36 D HN 0.537 nan 8.370 nan 0.000 0.510 37 Q N -0.599 119.211 119.800 0.018 0.000 2.378 37 Q HA 0.209 4.546 4.340 -0.004 0.000 0.229 37 Q C 0.846 176.916 176.000 0.116 0.000 0.882 37 Q CA 0.441 56.266 55.803 0.035 0.000 0.936 37 Q CB 1.296 29.990 28.738 -0.073 0.000 1.092 37 Q HN 0.516 nan 8.270 nan 0.000 0.535 38 C N -2.044 117.344 119.300 0.146 0.000 3.336 38 C HA 0.871 5.329 4.460 -0.004 0.000 0.339 38 C C -1.587 173.456 174.990 0.088 0.000 1.468 38 C CA -1.219 57.888 59.018 0.147 0.000 1.287 38 C CB 0.901 28.771 27.740 0.216 0.000 1.682 38 C HN 0.324 nan 8.230 nan 0.000 0.451 39 L N 0.789 122.067 121.223 0.091 0.000 2.472 39 L HA 0.807 5.144 4.340 -0.004 0.000 0.260 39 L C -0.669 176.280 176.870 0.132 0.000 0.963 39 L CA -0.259 54.627 54.840 0.075 0.000 0.829 39 L CB 1.969 44.051 42.059 0.040 0.000 1.348 39 L HN 1.368 nan 8.230 nan 0.000 0.408 40 A N 3.381 126.286 122.820 0.143 0.000 2.355 40 A HA 0.887 5.205 4.320 -0.004 0.000 0.317 40 A C -1.336 176.311 177.584 0.104 0.000 1.094 40 A CA -0.375 51.714 52.037 0.086 0.000 0.764 40 A CB 1.126 20.162 19.000 0.060 0.000 1.230 40 A HN 0.725 nan 8.150 nan 0.000 0.448 41 F N -0.197 119.702 119.950 -0.085 0.000 2.654 41 F HA 0.548 5.074 4.527 -0.002 0.000 0.308 41 F C -0.558 175.187 175.800 -0.091 0.000 1.108 41 F CA -1.023 56.913 58.000 -0.107 0.000 0.957 41 F CB 0.822 39.776 39.000 -0.077 0.000 1.309 41 F HN 0.587 nan 8.300 nan 0.000 0.446 42 H N 1.764 120.887 119.070 0.089 0.000 2.815 42 H HA 0.060 4.614 4.556 -0.005 0.000 0.350 42 H C -0.587 174.725 175.328 -0.027 0.000 1.080 42 H CA 0.555 56.625 56.048 0.038 0.000 1.433 42 H CB 1.069 30.875 29.762 0.073 0.000 1.432 42 H HN 0.673 nan 8.280 nan 0.000 0.592 43 D N 2.732 123.101 120.400 -0.053 0.000 2.348 43 D HA -0.045 4.592 4.640 -0.004 0.000 0.253 43 D C 1.152 177.435 176.300 -0.030 0.000 1.161 43 D CA -0.172 53.716 54.000 -0.186 0.000 0.876 43 D CB 0.849 41.231 40.800 -0.697 0.000 1.160 43 D HN 0.525 nan 8.370 nan 0.000 0.459 44 I N 2.339 122.936 120.570 0.045 0.000 2.916 44 I HA -0.156 4.011 4.170 -0.004 0.000 0.267 44 I C 0.310 176.445 176.117 0.031 0.000 1.263 44 I CA 0.745 62.081 61.300 0.059 0.000 1.471 44 I CB 0.268 38.317 38.000 0.081 0.000 1.089 44 I HN 0.127 nan 8.210 nan 0.000 0.468 45 S N 1.721 117.424 115.700 0.005 0.000 2.128 45 S HA 0.367 4.835 4.470 -0.004 0.000 0.157 45 S C -2.408 172.217 174.600 0.041 0.000 1.650 45 S CA -0.942 57.276 58.200 0.031 0.000 1.269 45 S CB 0.603 63.832 63.200 0.048 0.000 1.227 45 S HN 0.023 nan 8.310 nan 0.000 0.405 46 P HA 0.136 nan 4.420 nan 0.000 0.265 46 P C 0.292 177.758 177.300 0.277 0.000 1.193 46 P CA -0.040 63.178 63.100 0.196 0.000 0.765 46 P CB 0.516 32.310 31.700 0.158 0.000 0.823 47 Q N 0.632 120.695 119.800 0.439 0.000 2.194 47 Q HA 0.460 4.798 4.340 -0.004 0.000 0.214 47 Q C 0.167 176.220 176.000 0.087 0.000 0.838 47 Q CA 0.041 55.952 55.803 0.180 0.000 0.972 47 Q CB 0.884 29.683 28.738 0.101 0.000 1.131 47 Q HN 0.541 nan 8.270 nan 0.000 0.498 48 A N 0.052 122.945 122.820 0.121 0.000 2.610 48 A HA 0.559 4.876 4.320 -0.004 0.000 0.291 48 A C -2.315 175.340 177.584 0.119 0.000 1.086 48 A CA -1.013 51.073 52.037 0.082 0.000 0.677 48 A CB 0.659 19.680 19.000 0.036 0.000 1.278 48 A HN -0.185 nan 8.150 nan 0.000 0.414 49 P HA -0.056 nan 4.420 nan 0.000 0.216 49 P C 0.369 177.751 177.300 0.136 0.000 1.150 49 P CA 1.764 64.922 63.100 0.097 0.000 0.843 49 P CB 0.192 31.937 31.700 0.075 0.000 0.787 50 T N -0.882 113.775 114.554 0.170 0.000 2.840 50 T HA 0.329 4.677 4.350 -0.004 0.000 0.287 50 T C -1.047 173.832 174.700 0.297 0.000 0.991 50 T CA -0.456 61.798 62.100 0.256 0.000 0.964 50 T CB 0.732 69.748 68.868 0.247 0.000 0.954 50 T HN 0.078 nan 8.240 nan 0.000 0.438 51 H N 3.737 122.945 119.070 0.230 0.000 3.240 51 H HA 0.502 5.055 4.556 -0.004 0.000 0.326 51 H C -1.412 174.005 175.328 0.147 0.000 1.015 51 H CA -1.086 55.032 56.048 0.117 0.000 1.504 51 H CB 0.530 30.355 29.762 0.105 0.000 1.754 51 H HN 0.597 nan 8.280 nan 0.000 0.505 52 F N 3.188 123.224 119.950 0.143 0.000 2.631 52 F HA 0.731 5.255 4.527 -0.004 0.000 0.328 52 F C -1.968 173.684 175.800 -0.247 0.000 1.067 52 F CA -1.318 56.559 58.000 -0.204 0.000 0.969 52 F CB 1.222 39.971 39.000 -0.418 0.000 1.332 52 F HN 0.198 nan 8.300 nan 0.000 0.490 53 L N 1.627 122.618 121.223 -0.387 0.000 2.354 53 L HA 0.788 5.126 4.340 -0.004 0.000 0.269 53 L C -1.159 175.505 176.870 -0.343 0.000 1.005 53 L CA -1.291 53.236 54.840 -0.522 0.000 0.819 53 L CB 2.234 43.777 42.059 -0.859 0.000 1.311 53 L HN 0.547 nan 8.230 nan 0.000 0.423 54 V N 3.460 123.255 119.914 -0.198 0.000 2.407 54 V HA 0.518 4.636 4.120 -0.004 0.000 0.291 54 V C -0.240 175.822 176.094 -0.053 0.000 1.018 54 V CA -0.475 61.792 62.300 -0.055 0.000 0.842 54 V CB 1.661 33.499 31.823 0.025 0.000 0.996 54 V HN 0.606 nan 8.190 nan 0.000 0.426 55 I N 3.386 123.936 120.570 -0.034 0.000 2.646 55 I HA 0.791 4.958 4.170 -0.004 0.000 0.299 55 I C -2.721 173.466 176.117 0.116 0.000 1.036 55 I CA -2.636 58.667 61.300 0.004 0.000 1.074 55 I CB 2.952 40.804 38.000 -0.246 0.000 1.258 55 I HN 0.360 nan 8.210 nan 0.000 0.430 56 P HA 0.252 nan 4.420 nan 0.000 0.278 56 P C -0.555 176.927 177.300 0.303 0.000 1.238 56 P CA -0.407 62.835 63.100 0.237 0.000 0.794 56 P CB 1.765 33.590 31.700 0.209 0.000 0.955 57 K N 0.728 121.246 120.400 0.197 0.000 2.217 57 K HA -0.042 4.276 4.320 -0.004 0.000 0.202 57 K C 1.174 177.901 176.600 0.211 0.000 1.051 57 K CA 0.830 57.228 56.287 0.184 0.000 0.952 57 K CB 0.012 32.573 32.500 0.102 0.000 0.736 57 K HN 0.390 nan 8.250 nan 0.000 0.453 58 K N 1.790 122.285 120.400 0.158 0.000 2.322 58 K HA -0.046 4.272 4.320 -0.004 0.000 0.283 58 K C -0.688 175.951 176.600 0.065 0.000 1.042 58 K CA -0.158 56.194 56.287 0.108 0.000 0.958 58 K CB 0.471 33.007 32.500 0.061 0.000 0.984 58 K HN 0.085 nan 8.250 nan 0.000 0.473 59 H N 6.463 125.500 119.070 -0.056 0.000 2.944 59 H HA 0.151 4.704 4.556 -0.004 0.000 0.278 59 H C -0.852 174.355 175.328 -0.201 0.000 1.083 59 H CA 0.011 55.899 56.048 -0.268 0.000 1.479 59 H CB 0.178 29.869 29.762 -0.119 0.000 1.486 59 H HN 0.501 nan 8.280 nan 0.000 0.493 60 I N 5.082 125.222 120.570 -0.716 0.000 2.410 60 I HA -0.035 4.133 4.170 -0.004 0.000 0.286 60 I C 1.503 177.253 176.117 -0.612 0.000 1.009 60 I CA -0.427 60.605 61.300 -0.446 0.000 1.111 60 I CB 2.047 39.933 38.000 -0.191 0.000 1.262 60 I HN 0.616 nan 8.210 nan 0.000 0.443 61 S N 4.658 120.055 115.700 -0.506 0.000 2.368 61 S HA -0.026 4.441 4.470 -0.004 0.000 0.224 61 S C 0.630 175.217 174.600 -0.022 0.000 1.029 61 S CA 0.682 58.736 58.200 -0.244 0.000 0.988 61 S CB -0.006 63.179 63.200 -0.025 0.000 0.838 61 S HN 0.745 nan 8.310 nan 0.000 0.462 62 Q N -1.457 118.322 119.800 -0.035 0.000 2.482 62 Q HA 0.517 4.855 4.340 -0.004 0.000 0.286 62 Q C -0.143 175.853 176.000 -0.005 0.000 1.007 62 Q CA -0.590 55.222 55.803 0.014 0.000 0.801 62 Q CB 1.609 30.345 28.738 -0.003 0.000 1.455 62 Q HN 0.122 nan 8.270 nan 0.000 0.398 63 I N 0.991 121.566 120.570 0.008 0.000 2.493 63 I HA -0.216 3.952 4.170 -0.004 0.000 0.254 63 I C 1.846 177.962 176.117 -0.002 0.000 1.160 63 I CA 1.877 63.179 61.300 0.003 0.000 1.445 63 I CB 0.057 38.061 38.000 0.007 0.000 1.086 63 I HN 0.757 nan 8.210 nan 0.000 0.433 64 S N 0.275 115.972 115.700 -0.005 0.000 2.447 64 S HA 0.034 4.501 4.470 -0.004 0.000 0.233 64 S C 1.939 176.531 174.600 -0.013 0.000 1.006 64 S CA 0.619 58.813 58.200 -0.009 0.000 0.957 64 S CB -0.598 62.594 63.200 -0.013 0.000 0.773 64 S HN 0.422 nan 8.310 nan 0.000 0.507 65 A N 0.868 123.677 122.820 -0.018 0.000 2.308 65 A HA 0.750 5.067 4.320 -0.004 0.000 0.217 65 A C 1.071 178.643 177.584 -0.019 0.000 1.216 65 A CA 0.147 52.172 52.037 -0.021 0.000 0.864 65 A CB -0.591 18.392 19.000 -0.029 0.000 0.902 65 A HN 0.717 nan 8.150 nan 0.000 0.499 66 A N 0.558 123.369 122.820 -0.016 0.000 2.462 66 A HA 0.465 4.783 4.320 -0.004 0.000 0.243 66 A C 0.141 177.722 177.584 -0.004 0.000 1.076 66 A CA -0.129 51.901 52.037 -0.011 0.000 0.773 66 A CB 0.067 19.065 19.000 -0.003 0.000 1.010 66 A HN 0.576 nan 8.150 nan 0.000 0.493 67 E N 0.757 120.956 120.200 -0.002 0.000 2.267 67 E HA 0.224 4.572 4.350 -0.004 0.000 0.258 67 E C -0.150 176.453 176.600 0.006 0.000 1.074 67 E CA -0.732 55.669 56.400 0.002 0.000 0.915 67 E CB 0.570 30.271 29.700 0.002 0.000 1.186 67 E HN 0.630 nan 8.360 nan 0.000 0.439 68 D N 0.627 121.030 120.400 0.006 0.000 2.149 68 D HA -0.153 4.484 4.640 -0.004 0.000 0.198 68 D C 1.550 177.856 176.300 0.010 0.000 0.990 68 D CA 1.374 55.378 54.000 0.008 0.000 0.839 68 D CB -0.276 40.528 40.800 0.007 0.000 0.948 68 D HN 0.472 nan 8.370 nan 0.000 0.460 69 A N 0.499 123.324 122.820 0.009 0.000 2.168 69 A HA -0.111 4.207 4.320 -0.004 0.000 0.215 69 A C 1.345 178.936 177.584 0.012 0.000 1.152 69 A CA 0.939 52.982 52.037 0.010 0.000 0.716 69 A CB -0.029 18.975 19.000 0.008 0.000 0.794 69 A HN 0.009 nan 8.150 nan 0.000 0.465 70 D N -0.607 119.801 120.400 0.013 0.000 2.340 70 D HA -0.009 4.629 4.640 -0.004 0.000 0.220 70 D C 1.511 177.827 176.300 0.027 0.000 1.039 70 D CA 0.299 54.309 54.000 0.018 0.000 0.866 70 D CB 0.029 40.837 40.800 0.014 0.000 0.913 70 D HN 0.699 nan 8.370 nan 0.000 0.523 71 E N 0.750 120.965 120.200 0.024 0.000 2.065 71 E HA -0.193 4.155 4.350 -0.004 0.000 0.201 71 E C 1.725 178.349 176.600 0.041 0.000 1.016 71 E CA 1.375 57.793 56.400 0.029 0.000 0.818 71 E CB 0.257 29.971 29.700 0.023 0.000 0.749 71 E HN -0.011 nan 8.360 nan 0.000 0.453 72 S N 0.464 116.187 115.700 0.038 0.000 2.356 72 S HA -0.176 4.292 4.470 -0.004 0.000 0.223 72 S C 1.857 176.504 174.600 0.079 0.000 1.032 72 S CA 1.084 59.314 58.200 0.051 0.000 1.005 72 S CB -0.400 62.817 63.200 0.029 0.000 0.867 72 S HN 0.289 nan 8.310 nan 0.000 0.449 73 L N 1.968 123.228 121.223 0.061 0.000 2.042 73 L HA -0.069 4.268 4.340 -0.004 0.000 0.210 73 L C 1.943 178.889 176.870 0.125 0.000 1.076 73 L CA 1.682 56.573 54.840 0.086 0.000 0.749 73 L CB -0.667 41.425 42.059 0.056 0.000 0.893 73 L HN 0.290 nan 8.230 nan 0.000 0.432 74 L N -0.852 120.424 121.223 0.087 0.000 2.056 74 L HA -0.089 4.249 4.340 -0.004 0.000 0.207 74 L C 2.548 179.468 176.870 0.084 0.000 1.078 74 L CA 1.199 56.086 54.840 0.078 0.000 0.749 74 L CB -1.394 40.697 42.059 0.052 0.000 0.901 74 L HN 0.462 nan 8.230 nan 0.000 0.433 75 G N -1.617 107.235 108.800 0.086 0.000 2.432 75 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.219 75 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.219 75 G C 1.514 176.477 174.900 0.106 0.000 1.135 75 G CA 0.520 45.669 45.100 0.081 0.000 0.767 75 G HN 0.430 nan 8.290 nan 0.000 0.550 76 H N 0.542 119.637 119.070 0.042 0.000 2.421 76 H HA 0.061 4.615 4.556 -0.005 0.000 0.298 76 H C 2.490 177.853 175.328 0.058 0.000 1.087 76 H CA 0.923 57.002 56.048 0.051 0.000 1.330 76 H CB 0.044 29.841 29.762 0.058 0.000 1.388 76 H HN 0.295 nan 8.280 nan 0.000 0.526 77 L N -0.109 121.160 121.223 0.076 0.000 2.083 77 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 77 L C 2.762 179.621 176.870 -0.018 0.000 1.083 77 L CA 0.940 55.797 54.840 0.028 0.000 0.752 77 L CB -0.358 41.740 42.059 0.065 0.000 0.899 77 L HN 0.285 nan 8.230 nan 0.000 0.433 78 M N -0.794 118.804 119.600 -0.003 0.000 2.200 78 M HA -0.138 4.339 4.480 -0.004 0.000 0.265 78 M C 2.213 178.499 176.300 -0.023 0.000 1.066 78 M CA 1.254 56.555 55.300 0.002 0.000 1.127 78 M CB -0.056 32.560 32.600 0.027 0.000 1.379 78 M HN 0.144 nan 8.290 nan 0.000 0.420 79 I N -0.373 120.158 120.570 -0.065 0.000 2.202 79 I HA -0.186 3.981 4.170 -0.004 0.000 0.242 79 I C 2.384 178.408 176.117 -0.155 0.000 1.091 79 I CA 1.331 62.575 61.300 -0.093 0.000 1.368 79 I CB -1.064 36.875 38.000 -0.102 0.000 1.058 79 I HN 0.090 nan 8.210 nan 0.000 0.410 80 V N 1.308 121.077 119.914 -0.240 0.000 2.407 80 V HA -0.193 3.925 4.120 -0.004 0.000 0.248 80 V C 2.671 178.694 176.094 -0.119 0.000 1.055 80 V CA 1.963 64.126 62.300 -0.228 0.000 1.049 80 V CB -1.376 30.343 31.823 -0.173 0.000 0.662 80 V HN 0.515 nan 8.190 nan 0.000 0.455 81 G N 1.195 109.969 108.800 -0.043 0.000 2.421 81 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.216 81 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.216 81 G C 1.507 176.382 174.900 -0.042 0.000 1.171 81 G CA 1.217 46.336 45.100 0.031 0.000 0.775 81 G HN 0.672 nan 8.290 nan 0.000 0.543 82 K N 0.648 121.014 120.400 -0.056 0.000 2.148 82 K HA 0.106 4.424 4.320 -0.004 0.000 0.204 82 K C 2.176 178.728 176.600 -0.081 0.000 1.050 82 K CA 1.334 57.597 56.287 -0.041 0.000 0.942 82 K CB -0.174 32.389 32.500 0.105 0.000 0.724 82 K HN 0.228 nan 8.250 nan 0.000 0.446 83 K N 0.429 120.756 120.400 -0.122 0.000 2.057 83 K HA -0.044 4.273 4.320 -0.004 0.000 0.206 83 K C 2.149 178.617 176.600 -0.219 0.000 1.050 83 K CA 1.552 57.732 56.287 -0.178 0.000 0.935 83 K CB -0.336 32.004 32.500 -0.268 0.000 0.715 83 K HN 0.210 nan 8.250 nan 0.000 0.439 84 C N 0.583 119.734 119.300 -0.248 0.000 2.435 84 C HA -0.014 4.443 4.460 -0.004 0.000 0.279 84 C C 2.870 177.685 174.990 -0.292 0.000 1.321 84 C CA 0.654 59.468 59.018 -0.341 0.000 1.752 84 C CB -0.815 26.624 27.740 -0.501 0.000 1.959 84 C HN 0.529 nan 8.230 nan 0.000 0.500 85 A N 0.641 123.376 122.820 -0.142 0.000 1.902 85 A HA 0.066 4.384 4.320 -0.004 0.000 0.217 85 A C 2.361 179.889 177.584 -0.093 0.000 1.181 85 A CA 2.003 53.954 52.037 -0.144 0.000 0.623 85 A CB -0.822 17.805 19.000 -0.621 0.000 0.818 85 A HN 0.554 nan 8.150 nan 0.000 0.443 86 A N -0.344 122.431 122.820 -0.076 0.000 1.930 86 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 86 A C 1.827 179.383 177.584 -0.046 0.000 1.175 86 A CA 2.037 54.061 52.037 -0.021 0.000 0.627 86 A CB -0.627 18.364 19.000 -0.014 0.000 0.815 86 A HN 0.501 nan 8.150 nan 0.000 0.443 87 D N -0.518 119.824 120.400 -0.096 0.000 2.219 87 D HA -0.026 4.611 4.640 -0.004 0.000 0.205 87 D C 1.421 177.673 176.300 -0.080 0.000 0.970 87 D CA 0.716 54.658 54.000 -0.097 0.000 0.851 87 D CB -0.103 40.611 40.800 -0.143 0.000 0.943 87 D HN 0.408 nan 8.370 nan 0.000 0.488 88 L N -0.978 120.190 121.223 -0.092 0.000 2.611 88 L HA 0.285 4.622 4.340 -0.004 0.000 0.229 88 L C 1.301 178.175 176.870 0.006 0.000 1.137 88 L CA 0.258 55.069 54.840 -0.049 0.000 0.901 88 L CB 0.058 42.072 42.059 -0.076 0.000 1.098 88 L HN 0.195 nan 8.230 nan 0.000 0.456 89 G N 0.761 109.564 108.800 0.006 0.000 2.160 89 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.244 89 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.244 89 G C 0.249 175.184 174.900 0.058 0.000 1.022 89 G CA -0.210 44.907 45.100 0.028 0.000 0.741 89 G HN 0.303 nan 8.290 nan 0.000 0.508 90 L N -0.372 120.899 121.223 0.081 0.000 2.648 90 L HA 0.323 4.660 4.340 -0.004 0.000 0.238 90 L C 1.801 178.774 176.870 0.173 0.000 1.316 90 L CA -0.425 54.500 54.840 0.141 0.000 1.241 90 L CB 0.448 42.620 42.059 0.189 0.000 1.499 90 L HN -0.003 nan 8.230 nan 0.000 0.411 91 K N 0.529 120.992 120.400 0.104 0.000 2.366 91 K HA -0.022 4.296 4.320 -0.004 0.000 0.198 91 K C 1.507 178.143 176.600 0.059 0.000 1.044 91 K CA 0.917 57.254 56.287 0.082 0.000 0.973 91 K CB 0.145 32.674 32.500 0.048 0.000 0.767 91 K HN 0.213 nan 8.250 nan 0.000 0.475 92 K N -0.517 119.918 120.400 0.058 0.000 2.404 92 K HA 0.177 4.495 4.320 -0.004 0.000 0.194 92 K C -0.077 176.526 176.600 0.005 0.000 1.023 92 K CA 0.322 56.624 56.287 0.024 0.000 1.094 92 K CB 0.696 33.209 32.500 0.022 0.000 0.841 92 K HN 0.258 nan 8.250 nan 0.000 0.523 93 G N 0.648 109.469 108.800 0.035 0.000 2.381 93 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.672 93 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.672 93 G C -1.522 173.426 174.900 0.081 0.000 1.324 93 G CA -0.856 44.199 45.100 -0.074 0.000 0.975 93 G HN 0.156 nan 8.290 nan 0.000 0.593 94 Y N -2.788 117.505 120.300 -0.011 0.000 2.818 94 Y HA 0.883 5.431 4.550 -0.004 0.000 0.341 94 Y C -0.607 175.274 175.900 -0.032 0.000 1.283 94 Y CA -1.115 56.974 58.100 -0.018 0.000 1.075 94 Y CB 1.076 39.529 38.460 -0.010 0.000 1.370 94 Y HN 0.903 nan 8.280 nan 0.000 0.448 95 R N 1.706 122.325 120.500 0.197 0.000 2.628 95 R HA 0.733 5.070 4.340 -0.004 0.000 0.288 95 R C -1.826 174.540 176.300 0.110 0.000 0.980 95 R CA -0.782 55.378 56.100 0.101 0.000 0.891 95 R CB 1.739 32.071 30.300 0.054 0.000 1.188 95 R HN 0.916 nan 8.270 nan 0.000 0.450 96 M N 3.808 123.469 119.600 0.102 0.000 2.336 96 M HA 0.473 4.950 4.480 -0.004 0.000 0.342 96 M C -1.090 175.233 176.300 0.038 0.000 1.128 96 M CA -0.996 54.337 55.300 0.055 0.000 1.016 96 M CB 2.214 34.860 32.600 0.077 0.000 1.665 96 M HN 0.288 nan 8.290 nan 0.000 0.445 97 V N 3.151 123.086 119.914 0.035 0.000 2.808 97 V HA 0.542 4.659 4.120 -0.004 0.000 0.308 97 V C -0.941 175.192 176.094 0.064 0.000 1.099 97 V CA -0.808 61.511 62.300 0.031 0.000 0.920 97 V CB 2.471 34.277 31.823 -0.028 0.000 1.014 97 V HN 0.617 nan 8.190 nan 0.000 0.425 98 V N 3.942 123.871 119.914 0.026 0.000 2.444 98 V HA 0.530 4.648 4.120 -0.004 0.000 0.294 98 V C -0.515 175.571 176.094 -0.014 0.000 1.022 98 V CA -0.778 61.522 62.300 0.000 0.000 0.850 98 V CB 1.988 33.807 31.823 -0.007 0.000 0.992 98 V HN 0.858 nan 8.190 nan 0.000 0.426 99 N N 3.403 122.085 118.700 -0.031 0.000 2.421 99 N HA 0.502 5.239 4.740 -0.004 0.000 0.285 99 N C -0.569 174.947 175.510 0.010 0.000 1.027 99 N CA -0.472 52.574 53.050 -0.006 0.000 0.918 99 N CB 2.247 40.751 38.487 0.028 0.000 1.152 99 N HN 0.818 nan 8.380 nan 0.000 0.485 100 E N 1.055 121.269 120.200 0.024 0.000 2.218 100 E HA 0.581 4.929 4.350 -0.004 0.000 0.263 100 E C 0.293 176.920 176.600 0.045 0.000 0.879 100 E CA -0.561 55.861 56.400 0.036 0.000 0.762 100 E CB 0.745 30.454 29.700 0.015 0.000 1.166 100 E HN 0.719 nan 8.360 nan 0.000 0.415 101 G N 2.634 111.477 108.800 0.071 0.000 2.752 101 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.234 101 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.234 101 G C 0.891 175.841 174.900 0.083 0.000 1.367 101 G CA 0.037 45.175 45.100 0.063 0.000 0.879 101 G HN 0.840 nan 8.290 nan 0.000 0.563 102 S N -1.144 114.593 115.700 0.062 0.000 2.353 102 S HA -0.155 4.313 4.470 -0.004 0.000 0.222 102 S C 1.924 176.547 174.600 0.039 0.000 1.035 102 S CA 2.387 60.623 58.200 0.061 0.000 1.025 102 S CB -0.438 62.786 63.200 0.040 0.000 0.902 102 S HN 0.632 nan 8.310 nan 0.000 0.440 103 D N 0.390 120.803 120.400 0.021 0.000 2.178 103 D HA 0.019 4.656 4.640 -0.004 0.000 0.201 103 D C 1.922 178.223 176.300 0.003 0.000 0.980 103 D CA 1.229 55.233 54.000 0.006 0.000 0.842 103 D CB -0.773 40.025 40.800 -0.003 0.000 0.948 103 D HN 0.542 nan 8.370 nan 0.000 0.472 104 G N -1.025 107.783 108.800 0.013 0.000 2.712 104 G HA2 0.210 4.168 3.960 -0.004 0.000 0.212 104 G HA3 0.210 4.168 3.960 -0.004 0.000 0.212 104 G C 1.165 176.075 174.900 0.017 0.000 1.142 104 G CA 0.538 45.642 45.100 0.006 0.000 0.789 104 G HN 0.451 nan 8.290 nan 0.000 0.535 105 G N -0.660 108.164 108.800 0.040 0.000 2.137 105 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.237 105 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.237 105 G C 0.204 175.167 174.900 0.103 0.000 1.002 105 G CA 0.327 45.460 45.100 0.055 0.000 0.702 105 G HN 0.772 nan 8.290 nan 0.000 0.515 106 Q N 0.640 120.522 119.800 0.138 0.000 2.262 106 Q HA 0.475 4.812 4.340 -0.004 0.000 0.272 106 Q C 1.589 177.711 176.000 0.203 0.000 1.076 106 Q CA 0.605 56.536 55.803 0.213 0.000 0.905 106 Q CB 0.344 29.227 28.738 0.242 0.000 1.182 106 Q HN 0.598 nan 8.270 nan 0.000 0.390 107 S N 2.350 118.146 115.700 0.160 0.000 2.483 107 S HA 0.146 4.614 4.470 -0.004 0.000 0.221 107 S C 0.405 174.847 174.600 -0.264 0.000 1.030 107 S CA -0.250 57.938 58.200 -0.020 0.000 0.925 107 S CB 0.588 63.795 63.200 0.013 0.000 0.795 107 S HN 0.352 nan 8.310 nan 0.000 0.511 108 V N 2.645 122.455 119.914 -0.173 0.000 2.487 108 V HA 0.376 4.494 4.120 -0.004 0.000 0.298 108 V C -1.153 174.887 176.094 -0.090 0.000 1.028 108 V CA -0.902 61.159 62.300 -0.398 0.000 0.860 108 V CB 1.038 32.416 31.823 -0.741 0.000 0.991 108 V HN 0.346 nan 8.190 nan 0.000 0.427 109 Y N 3.928 124.271 120.300 0.071 0.000 2.851 109 Y HA 0.413 4.960 4.550 -0.004 0.000 0.369 109 Y C 0.452 176.486 175.900 0.222 0.000 1.226 109 Y CA -0.457 57.728 58.100 0.142 0.000 1.949 109 Y CB -0.923 37.604 38.460 0.113 0.000 2.059 109 Y HN 0.737 nan 8.280 nan 0.000 0.420 110 H N -1.670 117.567 119.070 0.279 0.000 3.042 110 H HA 0.477 5.030 4.556 -0.004 0.000 0.345 110 H C -1.205 174.374 175.328 0.419 0.000 1.052 110 H CA -0.819 55.393 56.048 0.274 0.000 1.311 110 H CB 1.172 31.204 29.762 0.449 0.000 1.810 110 H HN 0.033 nan 8.280 nan 0.000 0.505 111 V N 6.680 126.822 119.914 0.380 0.000 2.557 111 V HA 0.026 4.144 4.120 -0.004 0.000 0.301 111 V C 0.163 176.545 176.094 0.478 0.000 1.026 111 V CA 0.770 63.264 62.300 0.323 0.000 1.137 111 V CB -0.317 31.585 31.823 0.131 0.000 0.917 111 V HN 0.753 nan 8.190 nan 0.000 0.484 112 H N 4.173 123.381 119.070 0.230 0.000 2.894 112 H HA 0.607 5.160 4.556 -0.004 0.000 0.367 112 H C -1.345 173.994 175.328 0.020 0.000 1.144 112 H CA -1.445 54.657 56.048 0.091 0.000 1.180 112 H CB 1.918 31.720 29.762 0.067 0.000 1.758 112 H HN 0.495 nan 8.280 nan 0.000 0.541 113 L N 3.434 124.646 121.223 -0.017 0.000 2.287 113 L HA 0.312 4.649 4.340 -0.004 0.000 0.287 113 L C -0.509 176.289 176.870 -0.120 0.000 1.022 113 L CA -0.293 54.518 54.840 -0.047 0.000 0.814 113 L CB 0.753 42.793 42.059 -0.032 0.000 1.217 113 L HN 0.644 nan 8.230 nan 0.000 0.420 114 H N 4.263 123.294 119.070 -0.066 0.000 2.525 114 H HA 0.515 5.068 4.556 -0.004 0.000 0.339 114 H C -0.973 174.198 175.328 -0.262 0.000 1.109 114 H CA -0.468 55.525 56.048 -0.093 0.000 1.352 114 H CB 1.867 31.628 29.762 -0.002 0.000 1.461 114 H HN 0.409 nan 8.280 nan 0.000 0.533 115 V N 5.405 125.094 119.914 -0.374 0.000 2.482 115 V HA 0.217 4.334 4.120 -0.004 0.000 0.295 115 V C -0.696 175.129 176.094 -0.448 0.000 1.026 115 V CA -0.663 61.297 62.300 -0.567 0.000 0.856 115 V CB 1.539 32.637 31.823 -1.209 0.000 1.001 115 V HN 0.405 nan 8.190 nan 0.000 0.424 116 L N 4.107 125.197 121.223 -0.222 0.000 2.381 116 L HA 1.062 5.399 4.340 -0.004 0.000 0.268 116 L C 0.500 177.380 176.870 0.018 0.000 0.997 116 L CA 0.089 54.844 54.840 -0.141 0.000 0.818 116 L CB 2.068 43.977 42.059 -0.250 0.000 1.310 116 L HN 0.810 nan 8.230 nan 0.000 0.416 117 G N -0.755 108.086 108.800 0.068 0.000 2.554 117 G HA2 0.538 4.495 3.960 -0.004 0.000 0.306 117 G HA3 0.538 4.495 3.960 -0.004 0.000 0.306 117 G C 0.080 175.041 174.900 0.102 0.000 1.320 117 G CA 0.170 45.341 45.100 0.117 0.000 0.800 117 G HN 1.030 nan 8.290 nan 0.000 0.481 118 G N -1.115 107.743 108.800 0.098 0.000 2.175 118 G HA2 0.065 4.022 3.960 -0.004 0.000 0.244 118 G HA3 0.065 4.022 3.960 -0.004 0.000 0.244 118 G C 0.313 175.249 174.900 0.059 0.000 0.982 118 G CA 1.473 46.621 45.100 0.079 0.000 0.641 118 G HN 1.683 nan 8.290 nan 0.000 0.527 119 R N -1.577 118.955 120.500 0.053 0.000 2.733 119 R HA 0.683 5.020 4.340 -0.004 0.000 0.272 119 R C -0.807 175.513 176.300 0.033 0.000 1.029 119 R CA -0.971 55.152 56.100 0.039 0.000 0.888 119 R CB 0.461 30.783 30.300 0.037 0.000 1.251 119 R HN 0.163 nan 8.270 nan 0.000 0.464 120 Q N 1.888 121.703 119.800 0.025 0.000 2.297 120 Q HA 0.241 4.578 4.340 -0.004 0.000 0.267 120 Q C -0.807 175.210 176.000 0.028 0.000 1.006 120 Q CA 0.212 56.027 55.803 0.020 0.000 0.896 120 Q CB 0.882 29.630 28.738 0.016 0.000 1.186 120 Q HN 0.524 nan 8.270 nan 0.000 0.392 121 M N 3.700 123.318 119.600 0.030 0.000 2.233 121 M HA 0.364 4.841 4.480 -0.004 0.000 0.355 121 M C -0.325 176.024 176.300 0.081 0.000 1.191 121 M CA -0.370 54.960 55.300 0.050 0.000 1.101 121 M CB 0.930 33.562 32.600 0.053 0.000 1.592 121 M HN 0.602 nan 8.290 nan 0.000 0.461 122 N N 1.155 119.917 118.700 0.103 0.000 2.447 122 N HA 0.441 5.178 4.740 -0.004 0.000 0.271 122 N C -1.203 174.481 175.510 0.290 0.000 1.226 122 N CA -0.249 52.888 53.050 0.146 0.000 0.980 122 N CB 1.795 40.335 38.487 0.088 0.000 1.206 122 N HN 0.674 nan 8.380 nan 0.000 0.558 123 W N 1.618 122.904 121.300 -0.023 0.000 2.883 123 W HA 0.314 4.972 4.660 -0.005 0.000 0.335 123 W C -1.942 174.566 176.519 -0.019 0.000 1.083 123 W CA -1.270 56.062 57.345 -0.023 0.000 1.233 123 W CB 1.401 30.847 29.460 -0.023 0.000 1.412 123 W HN 0.427 nan 8.180 nan 0.000 0.490 124 P HA 0.117 nan 4.420 nan 0.000 0.270 124 P C -2.362 174.608 177.300 -0.549 0.000 1.223 124 P CA -0.549 62.068 63.100 -0.806 0.000 0.785 124 P CB 0.462 31.842 31.700 -0.533 0.000 0.923 125 P HA 0.185 nan 4.420 nan 0.000 0.218 125 P C 0.144 177.302 177.300 -0.236 0.000 1.793 125 P CA 0.407 63.310 63.100 -0.330 0.000 0.941 125 P CB -0.294 31.210 31.700 -0.325 0.000 1.919 126 G N 0.000 108.680 108.800 -0.201 0.000 5.446 126 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 126 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 126 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925