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 2g9t_1_Q DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTH TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCCLYCR CHIDHPNXXX FCDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.612 177.584 0.046 0.000 1.274 9 A CA 0.000 52.072 52.037 0.058 0.000 0.836 9 A CB 0.000 19.043 19.000 0.071 0.000 0.831 10 N N 1.315 120.032 118.700 0.028 0.000 2.142 10 N HA -0.067 4.673 4.740 0.000 0.000 0.186 10 N C 1.739 177.240 175.510 -0.014 0.000 1.023 10 N CA 1.794 54.842 53.050 -0.003 0.000 0.852 10 N CB -0.323 38.157 38.487 -0.011 0.000 0.998 10 N HN 0.449 nan 8.380 nan 0.000 0.424 11 S N 0.151 115.857 115.700 0.010 0.000 2.383 11 S HA -0.088 4.382 4.470 0.000 0.000 0.229 11 S C 1.979 176.598 174.600 0.032 0.000 1.030 11 S CA 1.314 59.528 58.200 0.022 0.000 1.002 11 S CB -0.378 62.844 63.200 0.037 0.000 0.829 11 S HN 0.425 nan 8.310 nan 0.000 0.467 12 T N 2.095 116.669 114.554 0.033 0.000 2.674 12 T HA -0.073 4.277 4.350 0.000 0.000 0.265 12 T C 1.987 176.707 174.700 0.034 0.000 1.039 12 T CA 1.510 63.639 62.100 0.047 0.000 1.150 12 T CB -0.453 68.442 68.868 0.047 0.000 0.864 12 T HN 0.243 nan 8.240 nan 0.000 0.427 13 V N 1.663 121.547 119.914 -0.050 0.000 2.295 13 V HA -0.106 4.014 4.120 0.000 0.000 0.246 13 V C 2.525 178.571 176.094 -0.080 0.000 1.049 13 V CA 1.464 63.654 62.300 -0.183 0.000 1.024 13 V CB -0.873 30.697 31.823 -0.423 0.000 0.648 13 V HN 0.412 nan 8.190 nan 0.000 0.447 14 L N -0.002 121.158 121.223 -0.104 0.000 2.131 14 L HA -0.156 4.184 4.340 0.000 0.000 0.210 14 L C 2.726 179.542 176.870 -0.090 0.000 1.092 14 L CA 1.716 56.471 54.840 -0.143 0.000 0.759 14 L CB -0.601 41.371 42.059 -0.145 0.000 0.903 14 L HN 0.364 nan 8.230 nan 0.000 0.435 15 S N -0.324 115.393 115.700 0.028 0.000 2.368 15 S HA -0.194 4.276 4.470 0.000 0.000 0.224 15 S C 1.929 176.654 174.600 0.208 0.000 1.029 15 S CA 1.020 59.306 58.200 0.143 0.000 0.988 15 S CB -0.285 63.047 63.200 0.222 0.000 0.838 15 S HN 0.420 nan 8.310 nan 0.000 0.462 16 F N 1.880 121.852 119.950 0.037 0.000 2.095 16 F HA -0.138 4.389 4.527 0.000 0.000 0.298 16 F C 2.357 178.164 175.800 0.011 0.000 1.104 16 F CA 1.442 59.469 58.000 0.045 0.000 1.232 16 F CB -1.025 37.970 39.000 -0.008 0.000 0.987 16 F HN 0.307 nan 8.300 nan 0.000 0.475 17 C N 0.512 119.639 119.300 -0.289 0.000 2.457 17 C HA 0.085 4.545 4.460 0.000 0.000 0.278 17 C C 3.169 177.938 174.990 -0.369 0.000 1.309 17 C CA 0.859 59.626 59.018 -0.419 0.000 1.735 17 C CB -1.763 25.803 27.740 -0.290 0.000 1.992 17 C HN 0.639 nan 8.230 nan 0.000 0.493 18 A N 0.166 122.759 122.820 -0.378 0.000 1.940 18 A HA -0.141 4.179 4.320 0.000 0.000 0.219 18 A C 1.624 178.839 177.584 -0.613 0.000 1.176 18 A CA 1.634 53.344 52.037 -0.544 0.000 0.631 18 A CB -0.709 17.846 19.000 -0.742 0.000 0.814 18 A HN 0.622 nan 8.150 nan 0.000 0.446 19 F N -0.342 119.532 119.950 -0.126 0.000 2.727 19 F HA 0.451 4.978 4.527 0.000 0.000 0.302 19 F C 1.417 177.142 175.800 -0.125 0.000 1.097 19 F CA -0.100 57.843 58.000 -0.095 0.000 1.330 19 F CB -0.049 38.919 39.000 -0.054 0.000 1.084 19 F HN 0.186 nan 8.300 nan 0.000 0.578 20 A N 0.607 123.359 122.820 -0.114 0.000 2.386 20 A HA 0.330 4.650 4.320 0.000 0.000 0.248 20 A C 1.538 179.072 177.584 -0.083 0.000 1.082 20 A CA 0.073 52.019 52.037 -0.152 0.000 0.789 20 A CB 0.378 19.169 19.000 -0.350 0.000 1.025 20 A HN 0.254 nan 8.150 nan 0.000 0.490 21 V N -1.382 118.505 119.914 -0.046 0.000 2.759 21 V HA 0.037 4.157 4.120 0.000 0.000 0.256 21 V C 0.459 176.537 176.094 -0.026 0.000 1.080 21 V CA 1.937 64.224 62.300 -0.022 0.000 1.101 21 V CB -0.514 31.305 31.823 -0.006 0.000 0.698 21 V HN 0.749 nan 8.190 nan 0.000 0.477 22 D N -0.025 120.349 120.400 -0.044 0.000 2.363 22 D HA 0.351 4.991 4.640 0.000 0.000 0.258 22 D C -2.153 174.112 176.300 -0.059 0.000 1.259 22 D CA -1.839 52.148 54.000 -0.023 0.000 0.921 22 D CB 1.959 42.756 40.800 -0.006 0.000 1.201 22 D HN 0.076 nan 8.370 nan 0.000 0.524 23 P HA -0.121 nan 4.420 nan 0.000 0.216 23 P C 1.189 178.417 177.300 -0.120 0.000 1.153 23 P CA 1.361 64.364 63.100 -0.162 0.000 0.858 23 P CB 0.379 31.952 31.700 -0.211 0.000 0.789 24 A N -0.236 122.552 122.820 -0.053 0.000 1.933 24 A HA -0.225 4.095 4.320 0.000 0.000 0.218 24 A C 2.275 179.888 177.584 0.048 0.000 1.175 24 A CA 1.833 53.870 52.037 0.001 0.000 0.628 24 A CB -1.133 17.904 19.000 0.062 0.000 0.814 24 A HN 0.141 nan 8.150 nan 0.000 0.444 25 K N -0.342 120.075 120.400 0.028 0.000 2.097 25 K HA -0.017 4.303 4.320 0.000 0.000 0.205 25 K C 2.125 178.759 176.600 0.058 0.000 1.050 25 K CA 1.075 57.384 56.287 0.036 0.000 0.938 25 K CB -0.304 32.211 32.500 0.024 0.000 0.718 25 K HN 0.351 nan 8.250 nan 0.000 0.442 26 A N 0.477 123.306 122.820 0.015 0.000 1.877 26 A HA -0.201 4.119 4.320 0.000 0.000 0.216 26 A C 2.055 179.792 177.584 0.256 0.000 1.186 26 A CA 1.378 53.436 52.037 0.035 0.000 0.620 26 A CB -0.946 17.811 19.000 -0.405 0.000 0.822 26 A HN 0.552 nan 8.150 nan 0.000 0.443 27 Y N 0.807 121.122 120.300 0.025 0.000 2.224 27 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 27 Y C 2.328 178.327 175.900 0.164 0.000 1.146 27 Y CA 2.042 60.188 58.100 0.077 0.000 1.182 27 Y CB -0.342 38.087 38.460 -0.053 0.000 0.983 27 Y HN 0.385 nan 8.280 nan 0.000 0.524 28 K N -0.084 120.327 120.400 0.018 0.000 2.026 28 K HA -0.192 4.128 4.320 0.000 0.000 0.208 28 K C 1.594 178.181 176.600 -0.021 0.000 1.048 28 K CA 2.005 58.255 56.287 -0.062 0.000 0.929 28 K CB -0.260 32.237 32.500 -0.004 0.000 0.713 28 K HN 0.240 nan 8.250 nan 0.000 0.439 29 D N -0.291 120.155 120.400 0.076 0.000 2.178 29 D HA -0.180 4.460 4.640 0.000 0.000 0.201 29 D C 1.683 178.037 176.300 0.091 0.000 0.980 29 D CA 0.943 54.995 54.000 0.087 0.000 0.842 29 D CB -0.336 40.556 40.800 0.154 0.000 0.948 29 D HN 0.365 nan 8.370 nan 0.000 0.472 30 Y N 1.415 121.726 120.300 0.018 0.000 2.145 30 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 30 Y C 2.116 177.940 175.900 -0.127 0.000 1.145 30 Y CA 1.308 59.385 58.100 -0.039 0.000 1.148 30 Y CB -0.367 38.138 38.460 0.075 0.000 0.981 30 Y HN -0.113 nan 8.280 nan 0.000 0.507 31 L N 0.058 121.167 121.223 -0.191 0.000 2.046 31 L HA -0.189 4.151 4.340 0.000 0.000 0.208 31 L C 2.833 179.556 176.870 -0.245 0.000 1.077 31 L CA 1.129 55.778 54.840 -0.318 0.000 0.747 31 L CB -1.024 40.841 42.059 -0.323 0.000 0.896 31 L HN 0.368 nan 8.230 nan 0.000 0.432 32 A N -0.843 121.880 122.820 -0.163 0.000 1.978 32 A HA -0.170 4.150 4.320 0.000 0.000 0.220 32 A C 2.325 179.832 177.584 -0.129 0.000 1.170 32 A CA 1.886 53.854 52.037 -0.116 0.000 0.636 32 A CB -0.473 18.486 19.000 -0.069 0.000 0.810 32 A HN 0.370 nan 8.150 nan 0.000 0.448 33 S N -1.319 114.281 115.700 -0.166 0.000 2.650 33 S HA 0.343 4.813 4.470 0.000 0.000 0.219 33 S C 1.284 175.751 174.600 -0.222 0.000 0.960 33 S CA 0.763 58.861 58.200 -0.169 0.000 0.925 33 S CB -0.242 62.857 63.200 -0.168 0.000 0.775 33 S HN 1.612 nan 8.310 nan 0.000 0.525 34 G N 1.305 109.954 108.800 -0.252 0.000 2.149 34 G HA2 -0.169 3.791 3.960 0.000 0.000 0.235 34 G HA3 -0.169 3.791 3.960 0.000 0.000 0.235 34 G C 0.268 174.954 174.900 -0.357 0.000 1.018 34 G CA -0.273 44.682 45.100 -0.241 0.000 0.728 34 G HN 0.777 nan 8.290 nan 0.000 0.508 35 G N -0.849 107.544 108.800 -0.677 0.000 2.527 35 G HA2 0.508 4.468 3.960 0.000 0.000 0.248 35 G HA3 0.508 4.468 3.960 0.000 0.000 0.248 35 G C 0.273 174.870 174.900 -0.504 0.000 1.231 35 G CA 0.408 44.864 45.100 -1.075 0.000 0.838 35 G HN 0.790 nan 8.290 nan 0.000 0.570 36 Q N 1.577 121.302 119.800 -0.125 0.000 2.313 36 Q HA 0.219 4.559 4.340 0.000 0.000 0.266 36 Q C -2.179 173.986 176.000 0.275 0.000 0.989 36 Q CA -1.266 54.584 55.803 0.078 0.000 0.890 36 Q CB 0.754 29.551 28.738 0.100 0.000 1.200 36 Q HN 0.186 nan 8.270 nan 0.000 0.396 37 P HA -0.009 nan 4.420 nan 0.000 0.269 37 P C -0.658 176.786 177.300 0.240 0.000 1.217 37 P CA 0.132 63.403 63.100 0.285 0.000 0.783 37 P CB 0.450 32.248 31.700 0.163 0.000 0.898 38 I N 1.012 121.711 120.570 0.215 0.000 2.618 38 I HA 0.050 4.220 4.170 0.000 0.000 0.284 38 I C 1.432 177.557 176.117 0.013 0.000 1.146 38 I CA 0.495 61.815 61.300 0.034 0.000 1.425 38 I CB 0.232 38.142 38.000 -0.149 0.000 1.383 38 I HN 0.451 nan 8.210 nan 0.000 0.562 39 T N 1.448 116.011 114.554 0.016 0.000 2.864 39 T HA 0.365 4.715 4.350 0.000 0.000 0.276 39 T C 0.528 175.237 174.700 0.015 0.000 1.006 39 T CA -0.694 61.421 62.100 0.025 0.000 0.970 39 T CB 0.981 69.875 68.868 0.043 0.000 1.420 39 T HN 0.609 nan 8.240 nan 0.000 0.601 40 N N -0.996 117.730 118.700 0.043 0.000 2.776 40 N HA -0.139 4.601 4.740 0.000 0.000 0.249 40 N C -0.413 175.134 175.510 0.061 0.000 1.111 40 N CA 0.328 53.407 53.050 0.049 0.000 0.711 40 N CB -2.428 36.076 38.487 0.029 0.000 1.065 40 N HN 0.741 nan 8.380 nan 0.000 0.556 41 C N 0.183 119.537 119.300 0.091 0.000 2.534 41 C HA 0.554 5.014 4.460 0.000 0.000 0.385 41 C C 1.418 176.567 174.990 0.266 0.000 1.264 41 C CA -1.022 58.076 59.018 0.133 0.000 2.342 41 C CB 0.981 28.734 27.740 0.022 0.000 2.564 41 C HN 0.276 nan 8.230 nan 0.000 0.603 42 V N 1.057 121.135 119.914 0.274 0.000 2.383 42 V HA 0.460 4.580 4.120 0.000 0.000 0.275 42 V C -0.291 175.915 176.094 0.187 0.000 1.036 42 V CA -0.491 61.929 62.300 0.200 0.000 0.889 42 V CB 0.281 32.187 31.823 0.137 0.000 0.985 42 V HN 0.820 nan 8.190 nan 0.000 0.459 43 K N 5.665 126.066 120.400 0.002 0.000 2.174 43 K HA 0.579 4.899 4.320 0.000 0.000 0.275 43 K C -0.409 176.100 176.600 -0.152 0.000 1.015 43 K CA -0.707 55.398 56.287 -0.303 0.000 0.933 43 K CB 1.306 33.572 32.500 -0.390 0.000 1.025 43 K HN 0.623 nan 8.250 nan 0.000 0.463 44 M N 2.804 122.294 119.600 -0.183 0.000 2.277 44 M HA 0.212 4.692 4.480 0.000 0.000 0.350 44 M C -0.354 175.881 176.300 -0.109 0.000 1.180 44 M CA -1.121 54.113 55.300 -0.110 0.000 1.103 44 M CB 0.547 33.071 32.600 -0.126 0.000 1.577 44 M HN 0.361 nan 8.290 nan 0.000 0.459 45 L N 4.972 126.150 121.223 -0.075 0.000 2.268 45 L HA 0.387 4.727 4.340 0.000 0.000 0.289 45 L C -0.410 176.421 176.870 -0.065 0.000 1.064 45 L CA 0.032 54.847 54.840 -0.041 0.000 0.824 45 L CB -0.234 41.806 42.059 -0.030 0.000 1.202 45 L HN 0.957 nan 8.230 nan 0.000 0.433 46 C N 0.688 119.954 119.300 -0.057 0.000 3.108 46 C HA 0.658 5.118 4.460 0.000 0.000 0.321 46 C C 1.838 176.807 174.990 -0.035 0.000 1.357 46 C CA 0.055 58.998 59.018 -0.125 0.000 1.562 46 C CB 1.190 28.765 27.740 -0.275 0.000 2.003 46 C HN 0.808 nan 8.230 nan 0.000 0.460 47 T N -2.909 111.602 114.554 -0.073 0.000 2.915 47 T HA -0.054 4.296 4.350 0.000 0.000 0.269 47 T C 0.880 175.631 174.700 0.086 0.000 1.071 47 T CA 1.916 64.020 62.100 0.007 0.000 1.132 47 T CB -0.707 68.149 68.868 -0.020 0.000 0.878 47 T HN 0.993 nan 8.240 nan 0.000 0.479 48 H N 1.041 120.088 119.070 -0.038 0.000 2.992 48 H HA -0.132 4.424 4.556 0.000 0.000 0.266 48 H C 0.316 175.636 175.328 -0.014 0.000 1.200 48 H CA 1.370 57.403 56.048 -0.026 0.000 1.135 48 H CB -2.260 27.486 29.762 -0.027 0.000 1.282 48 H HN 0.761 nan 8.280 nan 0.000 0.351 49 T N -2.261 112.306 114.554 0.022 0.000 3.487 49 T HA 0.511 4.861 4.350 0.000 0.000 0.287 49 T C 0.959 175.653 174.700 -0.009 0.000 1.004 49 T CA 0.130 62.242 62.100 0.019 0.000 0.977 49 T CB 0.746 69.625 68.868 0.020 0.000 1.180 49 T HN 0.475 nan 8.240 nan 0.000 0.490 50 G N 1.073 109.855 108.800 -0.030 0.000 2.543 50 G HA2 0.421 4.381 3.960 0.000 0.000 0.290 50 G HA3 0.421 4.381 3.960 0.000 0.000 0.290 50 G C 1.173 176.066 174.900 -0.012 0.000 1.310 50 G CA -0.002 45.076 45.100 -0.036 0.000 1.025 50 G HN 0.347 nan 8.290 nan 0.000 0.502 51 T N -3.575 110.973 114.554 -0.009 0.000 2.962 51 T HA 0.192 4.542 4.350 0.000 0.000 0.270 51 T C 1.985 176.695 174.700 0.017 0.000 1.088 51 T CA 1.374 63.476 62.100 0.003 0.000 1.127 51 T CB -0.283 68.585 68.868 -0.001 0.000 0.883 51 T HN 2.171 nan 8.240 nan 0.000 0.493 52 G N 0.745 109.557 108.800 0.020 0.000 2.179 52 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 52 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 52 G C -0.009 174.921 174.900 0.050 0.000 0.977 52 G CA 0.163 45.292 45.100 0.049 0.000 0.641 52 G HN 0.693 nan 8.290 nan 0.000 0.533 53 Q N -0.354 119.455 119.800 0.015 0.000 2.454 53 Q HA 0.527 4.867 4.340 0.000 0.000 0.247 53 Q C 1.803 177.772 176.000 -0.052 0.000 1.028 53 Q CA 0.217 56.003 55.803 -0.027 0.000 0.910 53 Q CB 0.868 29.583 28.738 -0.038 0.000 1.276 53 Q HN 0.525 nan 8.270 nan 0.000 0.489 54 A N 2.763 125.448 122.820 -0.224 0.000 1.855 54 A HA -0.036 4.284 4.320 0.000 0.000 0.215 54 A C 0.914 178.411 177.584 -0.145 0.000 1.191 54 A CA 1.133 52.925 52.037 -0.408 0.000 0.613 54 A CB 0.157 18.330 19.000 -1.378 0.000 0.829 54 A HN 0.662 nan 8.150 nan 0.000 0.442 55 I N 0.594 121.074 120.570 -0.149 0.000 2.468 55 I HA 0.349 4.519 4.170 0.000 0.000 0.285 55 I C -0.505 175.613 176.117 0.000 0.000 1.039 55 I CA -0.319 60.964 61.300 -0.028 0.000 1.074 55 I CB 2.241 40.205 38.000 -0.060 0.000 1.228 55 I HN 0.297 nan 8.210 nan 0.000 0.436 56 T N 1.417 116.013 114.554 0.070 0.000 2.901 56 T HA 0.345 4.695 4.350 0.000 0.000 0.293 56 T C 0.823 175.615 174.700 0.153 0.000 1.084 56 T CA -0.679 61.471 62.100 0.084 0.000 1.008 56 T CB 1.920 70.836 68.868 0.079 0.000 1.170 56 T HN 0.294 nan 8.240 nan 0.000 0.509 57 V N -1.306 118.683 119.914 0.125 0.000 3.041 57 V HA 0.253 4.373 4.120 0.000 0.000 0.260 57 V C 0.861 177.135 176.094 0.301 0.000 1.105 57 V CA 1.194 63.590 62.300 0.160 0.000 1.125 57 V CB -1.782 30.090 31.823 0.082 0.000 0.730 57 V HN 1.253 nan 8.190 nan 0.000 0.479 58 T N -4.053 110.636 114.554 0.225 0.000 2.864 58 T HA 0.620 4.970 4.350 0.000 0.000 0.299 58 T C -3.374 171.251 174.700 -0.125 0.000 1.166 58 T CA -2.188 59.915 62.100 0.006 0.000 1.007 58 T CB 1.784 70.609 68.868 -0.072 0.000 1.219 58 T HN 0.020 nan 8.240 nan 0.000 0.506 59 P HA 0.257 nan 4.420 nan 0.000 0.264 59 P C -0.037 177.169 177.300 -0.156 0.000 1.193 59 P CA 0.139 63.049 63.100 -0.318 0.000 0.763 59 P CB 0.280 31.723 31.700 -0.428 0.000 0.810 60 E N 1.237 121.388 120.200 -0.083 0.000 2.968 60 E HA 0.209 4.559 4.350 0.000 0.000 0.202 60 E C -0.016 176.542 176.600 -0.070 0.000 0.979 60 E CA -0.400 55.962 56.400 -0.063 0.000 1.192 60 E CB 0.631 30.323 29.700 -0.013 0.000 1.059 60 E HN 0.394 nan 8.360 nan 0.000 0.470 61 A N 2.039 124.772 122.820 -0.146 0.000 2.498 61 A HA 0.248 4.568 4.320 0.000 0.000 0.239 61 A C 0.674 178.190 177.584 -0.113 0.000 1.068 61 A CA -0.238 51.709 52.037 -0.151 0.000 0.766 61 A CB 0.040 18.834 19.000 -0.342 0.000 1.003 61 A HN 0.272 nan 8.150 nan 0.000 0.497 62 N N 1.534 120.242 118.700 0.012 0.000 2.593 62 N HA 0.275 5.015 4.740 0.000 0.000 0.304 62 N C 0.634 176.244 175.510 0.166 0.000 1.296 62 N CA -0.680 52.408 53.050 0.063 0.000 0.950 62 N CB 0.062 38.587 38.487 0.064 0.000 1.127 62 N HN 0.378 nan 8.380 nan 0.000 0.587 63 M N -0.472 119.213 119.600 0.141 0.000 2.549 63 M HA 0.002 4.482 4.480 0.000 0.000 0.260 63 M C -0.341 176.020 176.300 0.101 0.000 1.076 63 M CA 0.996 56.375 55.300 0.132 0.000 1.090 63 M CB -0.855 31.783 32.600 0.063 0.000 1.418 63 M HN 0.517 nan 8.290 nan 0.000 0.486 64 D N 0.304 120.766 120.400 0.104 0.000 2.463 64 D HA 0.202 4.842 4.640 0.000 0.000 0.224 64 D C 0.132 176.485 176.300 0.087 0.000 1.174 64 D CA 0.189 54.238 54.000 0.082 0.000 0.829 64 D CB 0.616 41.465 40.800 0.082 0.000 0.993 64 D HN 0.397 nan 8.370 nan 0.000 0.497 65 Q N -0.088 119.787 119.800 0.125 0.000 2.553 65 Q HA 0.419 4.759 4.340 0.000 0.000 0.293 65 Q C -0.723 175.366 176.000 0.149 0.000 1.038 65 Q CA -0.903 54.961 55.803 0.102 0.000 0.777 65 Q CB 2.349 31.141 28.738 0.090 0.000 1.487 65 Q HN -0.173 nan 8.270 nan 0.000 0.426 66 E N 0.481 120.736 120.200 0.093 0.000 2.238 66 E HA 0.508 4.858 4.350 0.000 0.000 0.267 66 E C -1.229 175.334 176.600 -0.062 0.000 0.887 66 E CA -0.510 55.891 56.400 0.001 0.000 0.769 66 E CB 2.319 31.966 29.700 -0.088 0.000 1.187 66 E HN 0.369 nan 8.360 nan 0.000 0.416 67 S N 1.587 117.159 115.700 -0.214 0.000 2.475 67 S HA 0.675 5.145 4.470 0.000 0.000 0.298 67 S C -0.887 173.578 174.600 -0.225 0.000 1.119 67 S CA -0.505 57.644 58.200 -0.085 0.000 1.085 67 S CB 0.328 63.465 63.200 -0.105 0.000 1.028 67 S HN 0.260 nan 8.310 nan 0.000 0.489 68 F N 0.614 120.637 119.950 0.122 0.000 2.563 68 F HA 0.547 5.074 4.527 0.000 0.000 0.316 68 F C 0.951 176.856 175.800 0.175 0.000 1.076 68 F CA -0.873 57.201 58.000 0.123 0.000 0.921 68 F CB 1.288 40.330 39.000 0.071 0.000 1.209 68 F HN 0.639 nan 8.300 nan 0.000 0.462 69 G N 0.793 109.794 108.800 0.335 0.000 2.340 69 G HA2 0.346 4.306 3.960 0.000 0.000 0.245 69 G HA3 0.346 4.306 3.960 0.000 0.000 0.245 69 G C 0.923 175.866 174.900 0.072 0.000 1.294 69 G CA 0.035 45.228 45.100 0.154 0.000 0.896 69 G HN 0.975 nan 8.290 nan 0.000 0.522 70 G N 2.424 111.177 108.800 -0.077 0.000 2.514 70 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 70 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 70 G C 2.070 176.980 174.900 0.016 0.000 1.198 70 G CA 1.710 46.800 45.100 -0.016 0.000 0.780 70 G HN 1.043 nan 8.290 nan 0.000 0.565 71 A N 0.328 123.149 122.820 0.002 0.000 1.940 71 A HA -0.039 4.281 4.320 0.000 0.000 0.219 71 A C 2.672 180.252 177.584 -0.006 0.000 1.176 71 A CA 2.325 54.373 52.037 0.018 0.000 0.631 71 A CB -0.741 18.274 19.000 0.026 0.000 0.814 71 A HN 0.337 nan 8.150 nan 0.000 0.446 72 S N -1.321 114.385 115.700 0.010 0.000 2.387 72 S HA -0.210 4.260 4.470 0.000 0.000 0.230 72 S C 1.552 176.123 174.600 -0.049 0.000 1.035 72 S CA 1.614 59.817 58.200 0.005 0.000 1.014 72 S CB -0.510 62.739 63.200 0.083 0.000 0.836 72 S HN 0.736 nan 8.310 nan 0.000 0.466 73 C N 0.235 119.508 119.300 -0.044 0.000 2.791 73 C HA 0.413 4.873 4.460 0.000 0.000 0.270 73 C C 1.143 176.078 174.990 -0.091 0.000 1.257 73 C CA -1.490 57.467 59.018 -0.102 0.000 1.699 73 C CB -1.596 26.089 27.740 -0.092 0.000 1.904 73 C HN 0.610 nan 8.230 nan 0.000 0.603 74 C N 1.649 120.905 119.300 -0.072 0.000 2.285 74 C HA 0.438 4.898 4.460 0.000 0.000 0.335 74 C C 1.718 176.578 174.990 -0.218 0.000 1.267 74 C CA -0.542 58.436 59.018 -0.065 0.000 1.762 74 C CB -0.984 26.791 27.740 0.057 0.000 2.365 74 C HN 0.643 nan 8.230 nan 0.000 0.527 75 L N 5.994 126.996 121.223 -0.369 0.000 2.046 75 L HA -0.033 4.307 4.340 0.000 0.000 0.208 75 L C 1.683 178.155 176.870 -0.664 0.000 1.077 75 L CA 2.225 56.705 54.840 -0.599 0.000 0.747 75 L CB -0.795 40.798 42.059 -0.777 0.000 0.896 75 L HN 0.885 nan 8.230 nan 0.000 0.432 76 Y N -1.939 118.138 120.300 -0.372 0.000 2.200 76 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 76 Y C 2.724 178.338 175.900 -0.475 0.000 1.137 76 Y CA 1.352 59.125 58.100 -0.544 0.000 1.163 76 Y CB -1.261 36.602 38.460 -0.995 0.000 0.988 76 Y HN 0.222 nan 8.280 nan 0.000 0.518 77 C N 0.045 119.227 119.300 -0.197 0.000 2.429 77 C HA -0.133 4.327 4.460 0.000 0.000 0.277 77 C C 2.693 177.484 174.990 -0.332 0.000 1.262 77 C CA 0.757 59.703 59.018 -0.120 0.000 1.733 77 C CB -0.765 26.979 27.740 0.005 0.000 2.010 77 C HN 0.460 nan 8.230 nan 0.000 0.483 78 R N -0.128 120.160 120.500 -0.352 0.000 2.148 78 R HA -0.052 4.288 4.340 0.000 0.000 0.227 78 R C 1.795 177.779 176.300 -0.527 0.000 1.103 78 R CA 1.064 56.907 56.100 -0.428 0.000 0.983 78 R CB -0.959 29.148 30.300 -0.323 0.000 0.874 78 R HN 0.515 nan 8.270 nan 0.000 0.451 79 C N -0.310 118.718 119.300 -0.452 0.000 2.618 79 C HA 0.127 4.587 4.460 0.000 0.000 0.264 79 C C 0.336 175.171 174.990 -0.257 0.000 1.334 79 C CA -0.378 58.424 59.018 -0.359 0.000 1.731 79 C CB -1.196 26.321 27.740 -0.370 0.000 1.852 79 C HN 0.554 nan 8.230 nan 0.000 0.566 80 H N 0.168 119.147 119.070 -0.152 0.000 2.839 80 H HA -0.164 4.392 4.556 0.000 0.000 0.298 80 H C 0.030 175.290 175.328 -0.113 0.000 1.224 80 H CA 1.477 57.464 56.048 -0.101 0.000 1.144 80 H CB -2.045 27.670 29.762 -0.079 0.000 1.372 80 H HN 0.656 nan 8.280 nan 0.000 0.408 81 I N -2.883 117.635 120.570 -0.088 0.000 3.067 81 I HA 0.507 4.677 4.170 0.000 0.000 0.312 81 I C 0.387 176.450 176.117 -0.089 0.000 1.073 81 I CA -1.182 60.068 61.300 -0.084 0.000 1.016 81 I CB 1.737 39.660 38.000 -0.129 0.000 1.227 81 I HN -0.301 nan 8.210 nan 0.000 0.456 82 D N 1.413 121.777 120.400 -0.059 0.000 2.390 82 D HA 0.123 4.763 4.640 0.000 0.000 0.236 82 D C -0.372 175.831 176.300 -0.163 0.000 1.189 82 D CA 0.589 54.560 54.000 -0.047 0.000 0.887 82 D CB 0.334 41.110 40.800 -0.040 0.000 1.198 82 D HN 0.506 nan 8.370 nan 0.000 0.444 83 H N 0.186 119.062 119.070 -0.322 0.000 2.488 83 H HA 0.217 4.773 4.556 0.000 0.000 0.347 83 H C -1.060 173.979 175.328 -0.482 0.000 1.174 83 H CA -1.295 54.438 56.048 -0.526 0.000 1.307 83 H CB 0.639 30.102 29.762 -0.498 0.000 1.517 83 H HN 0.225 nan 8.280 nan 0.000 0.554 84 P HA -0.002 nan 4.420 nan 0.000 0.215 84 P C -0.363 176.818 177.300 -0.199 0.000 1.144 84 P CA 0.341 63.239 63.100 -0.336 0.000 0.874 84 P CB 0.797 32.258 31.700 -0.399 0.000 0.796 90 C N 2.890 122.028 119.300 -0.270 0.000 2.340 90 C HA 0.520 4.980 4.460 0.000 0.000 0.323 90 C C 0.117 175.124 174.990 0.029 0.000 1.260 90 C CA -0.060 58.770 59.018 -0.314 0.000 1.464 90 C CB 0.051 27.451 27.740 -0.567 0.000 2.156 90 C HN 0.626 nan 8.230 nan 0.000 0.476 91 D N 4.164 124.589 120.400 0.041 0.000 2.324 91 D HA -0.019 4.621 4.640 0.000 0.000 0.235 91 D C 1.102 177.435 176.300 0.055 0.000 1.095 91 D CA 0.298 54.328 54.000 0.050 0.000 0.871 91 D CB 0.040 40.864 40.800 0.041 0.000 0.906 91 D HN 0.699 nan 8.370 nan 0.000 0.522 92 L N -0.815 120.450 121.223 0.070 0.000 2.547 92 L HA 0.158 4.498 4.340 0.000 0.000 0.218 92 L C 1.279 178.159 176.870 0.016 0.000 1.048 92 L CA -0.425 54.450 54.840 0.058 0.000 0.859 92 L CB 0.022 42.137 42.059 0.093 0.000 1.128 92 L HN -0.172 nan 8.230 nan 0.000 0.483 93 K N 1.142 121.570 120.400 0.047 0.000 2.511 93 K HA 0.093 4.413 4.320 0.000 0.000 0.280 93 K C 1.079 177.668 176.600 -0.018 0.000 1.008 93 K CA 1.095 57.405 56.287 0.039 0.000 1.050 93 K CB 0.323 32.903 32.500 0.132 0.000 0.889 93 K HN 0.283 nan 8.250 nan 0.000 0.484 94 G N 2.867 111.616 108.800 -0.084 0.000 2.205 94 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 94 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 94 G C -0.023 174.730 174.900 -0.245 0.000 0.980 94 G CA 0.690 45.713 45.100 -0.127 0.000 0.632 94 G HN 0.608 nan 8.290 nan 0.000 0.533 95 K N -1.215 119.013 120.400 -0.286 0.000 2.380 95 K HA 0.710 5.030 4.320 0.000 0.000 0.243 95 K C -0.944 175.260 176.600 -0.660 0.000 1.071 95 K CA -0.881 55.201 56.287 -0.341 0.000 0.942 95 K CB 1.104 33.549 32.500 -0.090 0.000 1.324 95 K HN 0.097 nan 8.250 nan 0.000 0.517 96 Y N -0.200 120.138 120.300 0.062 0.000 2.409 96 Y HA 0.347 4.897 4.550 0.000 0.000 0.343 96 Y C -0.470 175.500 175.900 0.116 0.000 0.973 96 Y CA -1.060 57.090 58.100 0.084 0.000 1.064 96 Y CB 1.904 40.392 38.460 0.047 0.000 1.207 96 Y HN 0.031 nan 8.280 nan 0.000 0.452 97 V N 3.120 123.210 119.914 0.293 0.000 2.417 97 V HA 0.371 4.491 4.120 0.000 0.000 0.291 97 V C -0.672 175.638 176.094 0.359 0.000 1.024 97 V CA -0.981 61.508 62.300 0.315 0.000 0.861 97 V CB 1.336 33.350 31.823 0.318 0.000 0.985 97 V HN 0.636 nan 8.190 nan 0.000 0.436 98 Q N 4.292 124.295 119.800 0.338 0.000 2.274 98 Q HA 0.603 4.943 4.340 0.000 0.000 0.256 98 Q C -0.733 175.458 176.000 0.319 0.000 0.927 98 Q CA 0.120 56.093 55.803 0.284 0.000 0.939 98 Q CB 1.480 30.340 28.738 0.203 0.000 1.201 98 Q HN 0.619 nan 8.270 nan 0.000 0.426 99 I N 4.281 124.926 120.570 0.125 0.000 2.465 99 I HA 0.395 4.565 4.170 0.000 0.000 0.291 99 I C -2.307 173.649 176.117 -0.268 0.000 1.014 99 I CA -2.642 58.481 61.300 -0.294 0.000 1.093 99 I CB 2.009 39.786 38.000 -0.372 0.000 1.267 99 I HN 0.333 nan 8.210 nan 0.000 0.431 100 P HA 0.039 nan 4.420 nan 0.000 0.264 100 P C 0.799 178.005 177.300 -0.156 0.000 1.183 100 P CA 0.273 63.246 63.100 -0.211 0.000 0.763 100 P CB 0.544 32.096 31.700 -0.247 0.000 0.807 101 T N 0.782 115.315 114.554 -0.034 0.000 2.778 101 T HA -0.171 4.179 4.350 0.000 0.000 0.269 101 T C 1.651 176.342 174.700 -0.015 0.000 1.050 101 T CA 2.266 64.362 62.100 -0.006 0.000 1.137 101 T CB -0.900 67.977 68.868 0.015 0.000 0.860 101 T HN 0.613 nan 8.240 nan 0.000 0.468 102 T N -1.516 113.031 114.554 -0.012 0.000 3.072 102 T HA -0.023 4.327 4.350 0.000 0.000 0.266 102 T C 1.712 176.404 174.700 -0.013 0.000 1.127 102 T CA 0.606 62.711 62.100 0.009 0.000 1.107 102 T CB -0.659 68.241 68.868 0.053 0.000 0.910 102 T HN 0.451 nan 8.240 nan 0.000 0.513 103 C N 0.868 120.108 119.300 -0.099 0.000 3.336 103 C HA 0.732 5.192 4.460 0.000 0.000 0.291 103 C C 2.661 177.546 174.990 -0.175 0.000 1.363 103 C CA -0.568 58.373 59.018 -0.128 0.000 1.737 103 C CB -0.831 26.769 27.740 -0.232 0.000 2.274 103 C HN 0.687 nan 8.230 nan 0.000 0.663 104 A N 2.302 125.050 122.820 -0.119 0.000 2.248 104 A HA -0.165 4.155 4.320 0.000 0.000 0.210 104 A C 1.696 179.281 177.584 0.001 0.000 1.174 104 A CA 1.634 53.654 52.037 -0.028 0.000 0.750 104 A CB -0.836 18.263 19.000 0.165 0.000 0.780 104 A HN 0.878 nan 8.150 nan 0.000 0.478 105 N N -1.281 117.415 118.700 -0.007 0.000 2.494 105 N HA -0.037 4.703 4.740 0.000 0.000 0.182 105 N C 0.196 175.703 175.510 -0.004 0.000 1.076 105 N CA 1.019 54.078 53.050 0.014 0.000 0.908 105 N CB 0.046 38.546 38.487 0.022 0.000 0.967 105 N HN 0.229 nan 8.380 nan 0.000 0.449 106 D N -0.886 119.491 120.400 -0.038 0.000 2.735 106 D HA 0.265 4.905 4.640 0.000 0.000 0.291 106 D C -2.143 174.115 176.300 -0.071 0.000 1.205 106 D CA -2.220 51.775 54.000 -0.007 0.000 0.777 106 D CB 0.921 41.761 40.800 0.067 0.000 1.234 106 D HN -0.113 nan 8.370 nan 0.000 0.520 107 P HA -0.158 nan 4.420 nan 0.000 0.215 107 P C 1.629 178.820 177.300 -0.182 0.000 1.153 107 P CA 0.606 63.461 63.100 -0.409 0.000 0.853 107 P CB 0.436 31.568 31.700 -0.946 0.000 0.788 108 V N -0.057 119.764 119.914 -0.154 0.000 2.295 108 V HA -0.179 3.941 4.120 0.000 0.000 0.246 108 V C 2.586 178.678 176.094 -0.004 0.000 1.049 108 V CA 2.579 64.794 62.300 -0.142 0.000 1.024 108 V CB -1.859 29.783 31.823 -0.300 0.000 0.648 108 V HN 0.187 nan 8.190 nan 0.000 0.447 109 G N -1.444 107.471 108.800 0.192 0.000 2.421 109 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 109 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 109 G C 1.546 176.483 174.900 0.062 0.000 1.143 109 G CA 0.636 45.900 45.100 0.273 0.000 0.784 109 G HN 0.461 nan 8.290 nan 0.000 0.541 110 F N 2.691 122.561 119.950 -0.134 0.000 2.126 110 F HA -0.180 4.347 4.527 0.000 0.000 0.299 110 F C 2.990 178.585 175.800 -0.342 0.000 1.096 110 F CA 2.344 60.174 58.000 -0.283 0.000 1.255 110 F CB -0.272 38.485 39.000 -0.405 0.000 0.997 110 F HN 0.218 nan 8.300 nan 0.000 0.479 111 T N -1.786 112.721 114.554 -0.078 0.000 3.055 111 T HA -0.048 4.302 4.350 0.000 0.000 0.265 111 T C 1.979 176.678 174.700 -0.001 0.000 1.111 111 T CA 1.115 63.195 62.100 -0.034 0.000 1.118 111 T CB -0.639 68.360 68.868 0.218 0.000 0.909 111 T HN 0.379 nan 8.240 nan 0.000 0.501 112 L N -0.229 120.981 121.223 -0.022 0.000 2.131 112 L HA 0.214 4.554 4.340 0.000 0.000 0.206 112 L C 3.191 180.040 176.870 -0.034 0.000 1.087 112 L CA 0.896 55.746 54.840 0.018 0.000 0.767 112 L CB -0.256 41.832 42.059 0.049 0.000 0.917 112 L HN 0.139 nan 8.230 nan 0.000 0.441 113 R N -0.597 119.821 120.500 -0.137 0.000 2.161 113 R HA 0.047 4.387 4.340 0.000 0.000 0.213 113 R C 0.372 176.539 176.300 -0.221 0.000 1.055 113 R CA 0.317 56.314 56.100 -0.172 0.000 0.996 113 R CB 0.081 30.258 30.300 -0.205 0.000 0.901 113 R HN 0.381 nan 8.270 nan 0.000 0.456 114 N N -0.043 118.434 118.700 -0.372 0.000 2.483 114 N HA 0.244 4.984 4.740 0.000 0.000 0.285 114 N C -0.775 174.832 175.510 0.162 0.000 1.210 114 N CA -0.118 52.779 53.050 -0.254 0.000 0.931 114 N CB 1.960 39.964 38.487 -0.806 0.000 1.220 114 N HN -0.199 nan 8.380 nan 0.000 0.542 115 T N 0.192 114.942 114.554 0.326 0.000 2.841 115 T HA 0.339 4.689 4.350 0.000 0.000 0.283 115 T C -0.011 174.910 174.700 0.368 0.000 1.000 115 T CA -0.553 61.745 62.100 0.330 0.000 0.977 115 T CB 1.721 70.689 68.868 0.165 0.000 0.979 115 T HN 0.066 nan 8.240 nan 0.000 0.446 116 V N 2.183 122.159 119.914 0.103 0.000 2.498 116 V HA 0.183 4.303 4.120 0.000 0.000 0.279 116 V C 0.927 176.993 176.094 -0.046 0.000 1.048 116 V CA -0.913 61.287 62.300 -0.168 0.000 0.967 116 V CB 1.007 32.604 31.823 -0.377 0.000 0.988 116 V HN 1.139 nan 8.190 nan 0.000 0.473 117 C N 5.816 125.100 119.300 -0.028 0.000 2.627 117 C HA 0.172 4.632 4.460 0.000 0.000 0.404 117 C C 2.205 177.179 174.990 -0.027 0.000 1.340 117 C CA 0.347 59.365 59.018 -0.000 0.000 1.758 117 C CB -0.260 27.493 27.740 0.022 0.000 2.501 117 C HN 1.125 nan 8.230 nan 0.000 0.588 118 T N 3.096 117.642 114.554 -0.014 0.000 2.881 118 T HA -0.128 4.222 4.350 0.000 0.000 0.270 118 T C 1.482 176.172 174.700 -0.016 0.000 1.068 118 T CA 1.906 63.995 62.100 -0.019 0.000 1.131 118 T CB -0.319 68.544 68.868 -0.008 0.000 0.871 118 T HN 0.604 nan 8.240 nan 0.000 0.479 119 V N 1.795 121.704 119.914 -0.008 0.000 2.256 119 V HA -0.080 4.040 4.120 0.000 0.000 0.240 119 V C 3.208 179.296 176.094 -0.009 0.000 1.036 119 V CA 1.504 63.800 62.300 -0.005 0.000 1.008 119 V CB -0.775 31.049 31.823 0.002 0.000 0.648 119 V HN 0.873 nan 8.190 nan 0.000 0.453 120 C N 0.158 119.454 119.300 -0.006 0.000 2.696 120 C HA 0.559 5.019 4.460 0.000 0.000 0.264 120 C C 2.029 177.004 174.990 -0.025 0.000 1.288 120 C CA -0.213 58.801 59.018 -0.007 0.000 1.717 120 C CB -0.615 27.130 27.740 0.010 0.000 1.893 120 C HN 0.988 nan 8.230 nan 0.000 0.577 121 G N 0.873 109.643 108.800 -0.049 0.000 2.155 121 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 121 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 121 G C -0.070 174.742 174.900 -0.146 0.000 0.983 121 G CA 0.865 45.906 45.100 -0.098 0.000 0.676 121 G HN 0.638 nan 8.290 nan 0.000 0.528 122 M N -1.315 118.236 119.600 -0.083 0.000 2.613 122 M HA 0.573 5.053 4.480 0.000 0.000 0.301 122 M C 0.092 176.384 176.300 -0.014 0.000 1.205 122 M CA -0.960 54.305 55.300 -0.059 0.000 0.950 122 M CB 1.010 33.648 32.600 0.063 0.000 1.585 122 M HN 0.158 nan 8.290 nan 0.000 0.490 123 W N 1.382 122.791 121.300 0.182 0.000 2.253 123 W HA 0.217 4.877 4.660 0.000 0.000 0.322 123 W C 0.115 176.765 176.519 0.219 0.000 1.342 123 W CA -0.240 57.243 57.345 0.230 0.000 1.218 123 W CB 0.069 29.753 29.460 0.373 0.000 1.205 123 W HN 0.348 nan 8.180 nan 0.000 0.551 124 K N 1.959 122.605 120.400 0.411 0.000 2.447 124 K HA 0.281 4.601 4.320 0.000 0.000 0.281 124 K C 1.008 177.745 176.600 0.228 0.000 1.031 124 K CA 1.627 58.059 56.287 0.241 0.000 1.019 124 K CB 0.308 32.909 32.500 0.168 0.000 0.918 124 K HN 0.687 nan 8.250 nan 0.000 0.476 125 G N 2.955 111.809 108.800 0.090 0.000 2.284 125 G HA2 -0.279 3.681 3.960 0.000 0.000 0.230 125 G HA3 -0.279 3.681 3.960 0.000 0.000 0.230 125 G C -0.413 174.327 174.900 -0.266 0.000 1.021 125 G CA 0.048 45.061 45.100 -0.145 0.000 0.619 125 G HN 0.532 nan 8.290 nan 0.000 0.510 126 Y N 0.184 120.613 120.300 0.215 0.000 2.662 126 Y HA 0.530 5.080 4.550 0.000 0.000 0.358 126 Y C 1.231 177.277 175.900 0.244 0.000 1.041 126 Y CA -0.094 58.145 58.100 0.231 0.000 1.184 126 Y CB 1.215 39.853 38.460 0.297 0.000 1.114 126 Y HN 1.032 nan 8.280 nan 0.000 0.650 127 G N -0.555 108.409 108.800 0.273 0.000 2.541 127 G HA2 -0.281 3.679 3.960 0.000 0.000 0.201 127 G HA3 -0.281 3.679 3.960 0.000 0.000 0.201 127 G C 0.123 175.110 174.900 0.146 0.000 1.026 127 G CA -0.427 44.797 45.100 0.208 0.000 0.687 127 G HN 0.580 nan 8.290 nan 0.000 0.492 128 C N 2.890 122.283 119.300 0.156 0.000 2.638 128 C HA 0.571 5.031 4.460 0.000 0.000 0.410 128 C C 1.416 176.449 174.990 0.071 0.000 1.404 128 C CA 1.221 60.300 59.018 0.101 0.000 1.651 128 C CB -1.625 26.179 27.740 0.106 0.000 2.495 128 C HN 1.846 nan 8.230 nan 0.000 0.606 129 S N 0.000 115.732 115.700 0.053 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.223 58.200 0.039 0.000 1.107 129 S CB 0.000 63.219 63.200 0.032 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517