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 2ga6_1_S 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 0.000 177.598 177.584 0.024 0.000 1.274 9 A CA 0.000 52.059 52.037 0.036 0.000 0.836 9 A CB 0.000 19.029 19.000 0.049 0.000 0.831 10 N N 1.375 120.084 118.700 0.016 0.000 2.084 10 N HA -0.093 4.647 4.740 0.000 0.000 0.190 10 N C 1.698 177.193 175.510 -0.025 0.000 1.030 10 N CA 1.828 54.873 53.050 -0.008 0.000 0.849 10 N CB -0.348 38.132 38.487 -0.011 0.000 1.012 10 N HN 0.451 nan 8.380 nan 0.000 0.423 11 S N 0.076 115.773 115.700 -0.004 0.000 2.440 11 S HA -0.069 4.401 4.470 0.000 0.000 0.238 11 S C 1.893 176.502 174.600 0.014 0.000 1.010 11 S CA 1.117 59.321 58.200 0.006 0.000 0.972 11 S CB -0.214 62.998 63.200 0.021 0.000 0.774 11 S HN 0.426 nan 8.310 nan 0.000 0.501 12 T N 1.354 115.912 114.554 0.007 0.000 2.937 12 T HA 0.036 4.386 4.350 0.000 0.000 0.260 12 T C 1.902 176.594 174.700 -0.013 0.000 1.051 12 T CA 0.839 62.947 62.100 0.014 0.000 1.141 12 T CB -0.089 68.784 68.868 0.009 0.000 0.879 12 T HN 0.227 nan 8.240 nan 0.000 0.459 13 V N 1.582 121.439 119.914 -0.095 0.000 2.407 13 V HA -0.011 4.110 4.120 0.000 0.000 0.245 13 V C 2.425 178.474 176.094 -0.075 0.000 1.041 13 V CA 1.205 63.379 62.300 -0.210 0.000 1.040 13 V CB -0.706 30.879 31.823 -0.398 0.000 0.671 13 V HN 0.399 nan 8.190 nan 0.000 0.455 14 L N 0.208 121.372 121.223 -0.098 0.000 2.046 14 L HA -0.162 4.178 4.340 0.000 0.000 0.208 14 L C 2.760 179.574 176.870 -0.092 0.000 1.077 14 L CA 1.862 56.623 54.840 -0.132 0.000 0.747 14 L CB -0.777 41.203 42.059 -0.130 0.000 0.896 14 L HN 0.390 nan 8.230 nan 0.000 0.432 15 S N -0.109 115.594 115.700 0.005 0.000 2.370 15 S HA -0.252 4.218 4.470 0.000 0.000 0.226 15 S C 2.002 176.717 174.600 0.190 0.000 1.033 15 S CA 1.466 59.730 58.200 0.108 0.000 1.011 15 S CB -0.395 62.921 63.200 0.195 0.000 0.852 15 S HN 0.403 nan 8.310 nan 0.000 0.457 16 F N 1.969 121.929 119.950 0.017 0.000 2.069 16 F HA -0.137 4.390 4.527 0.000 0.000 0.298 16 F C 2.483 178.292 175.800 0.014 0.000 1.113 16 F CA 1.701 59.719 58.000 0.031 0.000 1.214 16 F CB -1.141 37.832 39.000 -0.044 0.000 0.978 16 F HN 0.345 nan 8.300 nan 0.000 0.474 17 C N 0.855 120.006 119.300 -0.247 0.000 2.446 17 C HA 0.004 4.464 4.460 0.000 0.000 0.277 17 C C 3.163 177.965 174.990 -0.314 0.000 1.275 17 C CA 0.917 59.719 59.018 -0.360 0.000 1.727 17 C CB -1.888 25.724 27.740 -0.213 0.000 2.010 17 C HN 0.669 nan 8.230 nan 0.000 0.486 18 A N 0.325 122.941 122.820 -0.339 0.000 1.927 18 A HA -0.208 4.113 4.320 0.000 0.000 0.220 18 A C 1.658 178.920 177.584 -0.535 0.000 1.185 18 A CA 1.823 53.563 52.037 -0.495 0.000 0.639 18 A CB -0.846 17.721 19.000 -0.721 0.000 0.820 18 A HN 0.655 nan 8.150 nan 0.000 0.451 19 F N -0.364 119.520 119.950 -0.111 0.000 2.727 19 F HA 0.448 4.975 4.527 0.000 0.000 0.302 19 F C 1.324 177.046 175.800 -0.129 0.000 1.097 19 F CA -0.083 57.862 58.000 -0.091 0.000 1.330 19 F CB 0.052 39.018 39.000 -0.057 0.000 1.084 19 F HN 0.207 nan 8.300 nan 0.000 0.578 20 A N 0.567 123.328 122.820 -0.099 0.000 2.388 20 A HA 0.340 4.660 4.320 0.000 0.000 0.257 20 A C 1.462 179.009 177.584 -0.062 0.000 1.095 20 A CA -0.166 51.782 52.037 -0.149 0.000 0.791 20 A CB 0.412 19.220 19.000 -0.321 0.000 1.029 20 A HN 0.281 nan 8.150 nan 0.000 0.489 21 V N -0.854 119.042 119.914 -0.031 0.000 3.186 21 V HA 0.023 4.143 4.120 0.000 0.000 0.270 21 V C 0.379 176.468 176.094 -0.008 0.000 1.149 21 V CA 1.878 64.175 62.300 -0.006 0.000 1.160 21 V CB -0.803 31.022 31.823 0.004 0.000 0.758 21 V HN 0.794 nan 8.190 nan 0.000 0.516 22 D N -0.545 119.841 120.400 -0.024 0.000 2.411 22 D HA 0.309 4.950 4.640 0.000 0.000 0.239 22 D C -2.208 174.078 176.300 -0.023 0.000 1.307 22 D CA -1.516 52.483 54.000 -0.001 0.000 0.930 22 D CB 1.960 42.767 40.800 0.012 0.000 1.395 22 D HN 0.017 nan 8.370 nan 0.000 0.536 23 P HA -0.162 nan 4.420 nan 0.000 0.215 23 P C 1.272 178.554 177.300 -0.029 0.000 1.163 23 P CA 2.069 65.125 63.100 -0.073 0.000 0.894 23 P CB 0.333 31.999 31.700 -0.057 0.000 0.791 24 A N -0.293 122.544 122.820 0.028 0.000 1.883 24 A HA -0.269 4.051 4.320 0.000 0.000 0.217 24 A C 2.302 179.942 177.584 0.094 0.000 1.186 24 A CA 2.244 54.319 52.037 0.063 0.000 0.624 24 A CB -1.322 17.731 19.000 0.088 0.000 0.822 24 A HN 0.138 nan 8.150 nan 0.000 0.444 25 K N -0.454 119.986 120.400 0.067 0.000 2.097 25 K HA -0.090 4.230 4.320 0.000 0.000 0.206 25 K C 2.145 178.807 176.600 0.103 0.000 1.049 25 K CA 1.230 57.558 56.287 0.069 0.000 0.933 25 K CB -0.333 32.196 32.500 0.048 0.000 0.717 25 K HN 0.385 nan 8.250 nan 0.000 0.442 26 A N 0.325 123.188 122.820 0.073 0.000 1.877 26 A HA -0.210 4.111 4.320 0.000 0.000 0.216 26 A C 2.084 179.887 177.584 0.366 0.000 1.186 26 A CA 1.509 53.616 52.037 0.116 0.000 0.620 26 A CB -0.960 17.854 19.000 -0.310 0.000 0.822 26 A HN 0.555 nan 8.150 nan 0.000 0.443 27 Y N 0.659 121.025 120.300 0.110 0.000 2.181 27 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 27 Y C 2.342 178.366 175.900 0.206 0.000 1.146 27 Y CA 2.003 60.201 58.100 0.163 0.000 1.164 27 Y CB -0.390 38.085 38.460 0.025 0.000 0.982 27 Y HN 0.378 nan 8.280 nan 0.000 0.515 28 K N 0.003 120.463 120.400 0.100 0.000 2.002 28 K HA -0.198 4.123 4.320 0.000 0.000 0.209 28 K C 1.741 178.340 176.600 -0.002 0.000 1.048 28 K CA 2.033 58.307 56.287 -0.021 0.000 0.930 28 K CB -0.282 32.229 32.500 0.019 0.000 0.714 28 K HN 0.244 nan 8.250 nan 0.000 0.438 29 D N -0.166 120.291 120.400 0.094 0.000 2.104 29 D HA -0.218 4.422 4.640 0.000 0.000 0.194 29 D C 1.785 178.135 176.300 0.083 0.000 0.994 29 D CA 1.214 55.271 54.000 0.095 0.000 0.830 29 D CB -0.570 40.329 40.800 0.166 0.000 0.959 29 D HN 0.314 nan 8.370 nan 0.000 0.452 30 Y N 1.759 122.082 120.300 0.038 0.000 2.081 30 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 30 Y C 2.287 178.109 175.900 -0.130 0.000 1.163 30 Y CA 1.525 59.599 58.100 -0.042 0.000 1.135 30 Y CB -0.656 37.839 38.460 0.059 0.000 0.970 30 Y HN -0.077 nan 8.280 nan 0.000 0.498 31 L N -0.144 120.876 121.223 -0.338 0.000 2.042 31 L HA -0.247 4.094 4.340 0.000 0.000 0.210 31 L C 2.845 179.530 176.870 -0.308 0.000 1.076 31 L CA 1.141 55.712 54.840 -0.447 0.000 0.749 31 L CB -1.169 40.648 42.059 -0.403 0.000 0.893 31 L HN 0.397 nan 8.230 nan 0.000 0.432 32 A N -0.157 122.545 122.820 -0.197 0.000 1.859 32 A HA -0.232 4.088 4.320 0.000 0.000 0.217 32 A C 2.291 179.784 177.584 -0.152 0.000 1.198 32 A CA 2.212 54.169 52.037 -0.134 0.000 0.629 32 A CB -0.875 18.079 19.000 -0.076 0.000 0.830 32 A HN 0.408 nan 8.150 nan 0.000 0.446 33 S N -0.843 114.757 115.700 -0.167 0.000 2.693 33 S HA 0.261 4.731 4.470 0.000 0.000 0.243 33 S C 1.407 175.875 174.600 -0.220 0.000 0.973 33 S CA 1.098 59.199 58.200 -0.165 0.000 0.969 33 S CB -0.737 62.374 63.200 -0.149 0.000 0.771 33 S HN 1.768 nan 8.310 nan 0.000 0.542 34 G N 0.899 109.545 108.800 -0.257 0.000 2.159 34 G HA2 -0.198 3.763 3.960 0.000 0.000 0.256 34 G HA3 -0.198 3.763 3.960 0.000 0.000 0.256 34 G C 0.380 175.064 174.900 -0.360 0.000 0.977 34 G CA -0.228 44.723 45.100 -0.249 0.000 0.652 34 G HN 0.881 nan 8.290 nan 0.000 0.531 35 G N -0.619 107.771 108.800 -0.683 0.000 2.630 35 G HA2 0.394 4.354 3.960 0.000 0.000 0.236 35 G HA3 0.394 4.354 3.960 0.000 0.000 0.236 35 G C 0.216 174.799 174.900 -0.528 0.000 1.248 35 G CA 0.645 45.120 45.100 -1.042 0.000 0.844 35 G HN 0.805 nan 8.290 nan 0.000 0.588 36 Q N 0.997 120.727 119.800 -0.116 0.000 2.286 36 Q HA 0.301 4.641 4.340 0.000 0.000 0.257 36 Q C -2.210 173.931 176.000 0.236 0.000 0.941 36 Q CA -1.521 54.319 55.803 0.061 0.000 0.912 36 Q CB 0.971 29.767 28.738 0.096 0.000 1.192 36 Q HN 0.219 nan 8.270 nan 0.000 0.410 37 P HA -0.026 nan 4.420 nan 0.000 0.267 37 P C -0.719 176.721 177.300 0.235 0.000 1.200 37 P CA 0.268 63.513 63.100 0.242 0.000 0.772 37 P CB 0.438 32.212 31.700 0.123 0.000 0.855 38 I N 1.525 122.248 120.570 0.255 0.000 2.618 38 I HA 0.044 4.214 4.170 0.000 0.000 0.284 38 I C 1.453 177.589 176.117 0.031 0.000 1.146 38 I CA 0.468 61.812 61.300 0.074 0.000 1.425 38 I CB 0.281 38.224 38.000 -0.096 0.000 1.383 38 I HN 0.452 nan 8.210 nan 0.000 0.562 39 T N 1.915 116.483 114.554 0.024 0.000 2.876 39 T HA 0.359 4.710 4.350 0.000 0.000 0.277 39 T C 0.409 175.116 174.700 0.011 0.000 0.997 39 T CA -0.688 61.425 62.100 0.023 0.000 0.966 39 T CB 1.289 70.179 68.868 0.037 0.000 1.312 39 T HN 0.666 nan 8.240 nan 0.000 0.598 40 N N -0.770 117.948 118.700 0.031 0.000 2.816 40 N HA -0.131 4.609 4.740 0.000 0.000 0.247 40 N C -0.933 174.603 175.510 0.042 0.000 1.100 40 N CA 0.363 53.434 53.050 0.035 0.000 0.687 40 N CB -2.105 36.394 38.487 0.019 0.000 1.003 40 N HN 0.715 nan 8.380 nan 0.000 0.554 41 C N 0.991 120.337 119.300 0.077 0.000 2.295 41 C HA 0.492 4.953 4.460 0.000 0.000 0.331 41 C C 1.471 176.593 174.990 0.220 0.000 1.280 41 C CA -1.189 57.902 59.018 0.121 0.000 1.746 41 C CB 0.675 28.458 27.740 0.071 0.000 2.328 41 C HN 0.273 nan 8.230 nan 0.000 0.521 42 V N 2.439 122.458 119.914 0.175 0.000 2.485 42 V HA 0.256 4.377 4.120 0.000 0.000 0.287 42 V C 0.047 176.220 176.094 0.131 0.000 1.022 42 V CA 0.084 62.465 62.300 0.135 0.000 1.067 42 V CB -0.127 31.753 31.823 0.096 0.000 0.967 42 V HN 0.807 nan 8.190 nan 0.000 0.479 43 K N 5.976 126.373 120.400 -0.005 0.000 2.227 43 K HA 0.502 4.822 4.320 0.000 0.000 0.280 43 K C -0.346 176.155 176.600 -0.165 0.000 1.041 43 K CA -0.712 55.426 56.287 -0.248 0.000 0.905 43 K CB 1.289 33.614 32.500 -0.291 0.000 1.068 43 K HN 0.645 nan 8.250 nan 0.000 0.470 44 M N 2.939 122.421 119.600 -0.197 0.000 2.235 44 M HA 0.128 4.608 4.480 0.000 0.000 0.351 44 M C 0.123 176.321 176.300 -0.170 0.000 1.178 44 M CA -0.990 54.223 55.300 -0.145 0.000 1.143 44 M CB 0.095 32.592 32.600 -0.171 0.000 1.530 44 M HN 0.393 nan 8.290 nan 0.000 0.461 45 L N 3.852 124.993 121.223 -0.137 0.000 2.384 45 L HA 0.147 4.487 4.340 0.000 0.000 0.258 45 L C -0.039 176.748 176.870 -0.139 0.000 1.266 45 L CA 0.147 54.914 54.840 -0.122 0.000 1.162 45 L CB -0.206 41.798 42.059 -0.093 0.000 1.375 45 L HN 0.845 nan 8.230 nan 0.000 0.420 46 C N 3.429 122.642 119.300 -0.146 0.000 2.773 46 C HA 0.050 4.511 4.460 0.000 0.000 0.442 46 C C 2.127 177.061 174.990 -0.092 0.000 1.028 46 C CA 0.581 59.517 59.018 -0.138 0.000 1.164 46 C CB -1.860 25.807 27.740 -0.121 0.000 1.593 46 C HN 1.001 nan 8.230 nan 0.000 0.557 47 T N 3.090 117.578 114.554 -0.110 0.000 2.380 47 T HA -0.186 4.164 4.350 0.000 0.000 0.239 47 T C 1.148 175.895 174.700 0.078 0.000 1.367 47 T CA 1.767 63.842 62.100 -0.041 0.000 1.235 47 T CB -0.583 68.215 68.868 -0.115 0.000 0.864 47 T HN 0.888 nan 8.240 nan 0.000 0.396 48 H N 0.484 119.528 119.070 -0.044 0.000 1.879 48 H HA 0.291 4.848 4.556 0.000 0.000 0.344 48 H C 0.380 175.689 175.328 -0.032 0.000 2.156 48 H CA 0.372 56.400 56.048 -0.034 0.000 1.327 48 H CB -0.062 29.681 29.762 -0.032 0.000 1.598 48 H HN 0.522 nan 8.280 nan 0.000 0.459 49 T N -0.887 113.747 114.554 0.133 0.000 2.965 49 T HA 0.449 4.799 4.350 0.000 0.000 0.306 49 T C 0.219 174.949 174.700 0.052 0.000 0.991 49 T CA -0.726 61.410 62.100 0.059 0.000 1.001 49 T CB 1.317 70.206 68.868 0.035 0.000 0.984 49 T HN 0.750 nan 8.240 nan 0.000 0.446 50 G N 1.241 110.064 108.800 0.038 0.000 2.543 50 G HA2 0.446 4.406 3.960 0.000 0.000 0.267 50 G HA3 0.446 4.406 3.960 0.000 0.000 0.267 50 G C 1.224 176.142 174.900 0.030 0.000 1.406 50 G CA -0.110 45.009 45.100 0.032 0.000 1.048 50 G HN 0.920 nan 8.290 nan 0.000 0.548 51 T N -2.903 111.667 114.554 0.027 0.000 3.139 51 T HA 0.189 4.539 4.350 0.000 0.000 0.267 51 T C 1.860 176.580 174.700 0.034 0.000 1.164 51 T CA 1.143 63.259 62.100 0.026 0.000 1.075 51 T CB -0.594 68.285 68.868 0.019 0.000 0.904 51 T HN 2.089 nan 8.240 nan 0.000 0.540 52 G N 1.229 110.055 108.800 0.044 0.000 2.321 52 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 52 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 52 G C -0.162 174.777 174.900 0.064 0.000 1.018 52 G CA 0.261 45.399 45.100 0.064 0.000 0.855 52 G HN 0.694 nan 8.290 nan 0.000 0.507 53 Q N -0.992 118.830 119.800 0.037 0.000 2.306 53 Q HA 0.599 4.940 4.340 0.000 0.000 0.241 53 Q C 1.788 177.768 176.000 -0.033 0.000 0.948 53 Q CA -0.030 55.767 55.803 -0.011 0.000 0.886 53 Q CB 1.155 29.878 28.738 -0.024 0.000 1.227 53 Q HN 0.431 nan 8.270 nan 0.000 0.457 54 A N 3.349 126.036 122.820 -0.222 0.000 1.852 54 A HA -0.150 4.170 4.320 0.000 0.000 0.217 54 A C 0.876 178.395 177.584 -0.109 0.000 1.215 54 A CA 1.399 53.157 52.037 -0.465 0.000 0.641 54 A CB -0.181 18.115 19.000 -1.172 0.000 0.838 54 A HN 0.688 nan 8.150 nan 0.000 0.450 55 I N -0.217 120.276 120.570 -0.128 0.000 2.466 55 I HA 0.415 4.585 4.170 0.000 0.000 0.289 55 I C -0.274 175.852 176.117 0.015 0.000 1.026 55 I CA -0.370 60.929 61.300 -0.001 0.000 1.078 55 I CB 2.330 40.313 38.000 -0.028 0.000 1.249 55 I HN 0.391 nan 8.210 nan 0.000 0.429 56 T N 1.118 115.722 114.554 0.084 0.000 2.864 56 T HA 0.376 4.727 4.350 0.000 0.000 0.289 56 T C 0.718 175.507 174.700 0.148 0.000 1.082 56 T CA -0.589 61.569 62.100 0.096 0.000 1.009 56 T CB 1.894 70.825 68.868 0.104 0.000 1.234 56 T HN 0.358 nan 8.240 nan 0.000 0.526 57 V N -1.792 118.205 119.914 0.138 0.000 3.406 57 V HA 0.328 4.448 4.120 0.000 0.000 0.263 57 V C 0.603 176.895 176.094 0.331 0.000 1.172 57 V CA 0.979 63.377 62.300 0.164 0.000 1.140 57 V CB -1.363 30.514 31.823 0.090 0.000 0.784 57 V HN 1.239 nan 8.190 nan 0.000 0.467 58 T N -3.566 111.157 114.554 0.281 0.000 2.868 58 T HA 0.578 4.928 4.350 0.000 0.000 0.306 58 T C -3.354 171.268 174.700 -0.131 0.000 1.224 58 T CA -1.971 60.158 62.100 0.049 0.000 1.012 58 T CB 1.544 70.386 68.868 -0.042 0.000 1.221 58 T HN -0.000 nan 8.240 nan 0.000 0.499 59 P HA 0.148 nan 4.420 nan 0.000 0.263 59 P C 0.101 177.332 177.300 -0.115 0.000 1.175 59 P CA 0.384 63.295 63.100 -0.315 0.000 0.761 59 P CB 0.263 31.723 31.700 -0.400 0.000 0.794 60 E N 0.954 121.138 120.200 -0.027 0.000 2.945 60 E HA 0.165 4.516 4.350 0.000 0.000 0.196 60 E C -0.157 176.458 176.600 0.025 0.000 0.965 60 E CA -0.326 56.078 56.400 0.006 0.000 1.270 60 E CB 0.622 30.341 29.700 0.032 0.000 1.045 60 E HN 0.415 nan 8.360 nan 0.000 0.474 61 A N 2.289 125.117 122.820 0.012 0.000 2.548 61 A HA 0.145 4.465 4.320 0.000 0.000 0.247 61 A C 0.803 178.402 177.584 0.025 0.000 1.067 61 A CA -0.074 51.978 52.037 0.025 0.000 0.757 61 A CB -0.152 18.842 19.000 -0.010 0.000 0.996 61 A HN 0.282 nan 8.150 nan 0.000 0.504 62 N N 2.433 121.159 118.700 0.042 0.000 2.465 62 N HA 0.153 4.893 4.740 0.000 0.000 0.294 62 N C 1.103 176.631 175.510 0.031 0.000 1.333 62 N CA 0.049 53.122 53.050 0.038 0.000 0.932 62 N CB -0.066 38.450 38.487 0.049 0.000 1.092 62 N HN 0.525 nan 8.380 nan 0.000 0.519 63 M N -1.036 118.583 119.600 0.031 0.000 2.213 63 M HA -0.045 4.435 4.480 0.000 0.000 0.263 63 M C -0.415 175.901 176.300 0.027 0.000 1.062 63 M CA 1.581 56.896 55.300 0.025 0.000 1.105 63 M CB -0.126 32.488 32.600 0.023 0.000 1.385 63 M HN 0.426 nan 8.290 nan 0.000 0.417 64 D N 0.604 121.028 120.400 0.040 0.000 2.559 64 D HA 0.180 4.820 4.640 0.000 0.000 0.234 64 D C -0.320 176.007 176.300 0.045 0.000 1.226 64 D CA 0.154 54.180 54.000 0.044 0.000 0.830 64 D CB 0.430 41.266 40.800 0.060 0.000 1.028 64 D HN 0.475 nan 8.370 nan 0.000 0.492 65 Q N 0.029 119.852 119.800 0.037 0.000 2.605 65 Q HA 0.451 4.791 4.340 0.000 0.000 0.296 65 Q C -0.621 175.387 176.000 0.012 0.000 1.056 65 Q CA -0.901 54.925 55.803 0.039 0.000 0.778 65 Q CB 2.407 31.191 28.738 0.076 0.000 1.497 65 Q HN -0.113 nan 8.270 nan 0.000 0.443 66 E N 0.460 120.678 120.200 0.029 0.000 2.293 66 E HA 0.478 4.829 4.350 0.000 0.000 0.270 66 E C -1.278 175.261 176.600 -0.101 0.000 0.879 66 E CA -0.535 55.803 56.400 -0.103 0.000 0.756 66 E CB 2.380 32.010 29.700 -0.117 0.000 1.208 66 E HN 0.378 nan 8.360 nan 0.000 0.428 67 S N 1.687 117.222 115.700 -0.274 0.000 2.489 67 S HA 0.682 5.152 4.470 0.000 0.000 0.291 67 S C -0.782 173.627 174.600 -0.319 0.000 1.151 67 S CA -0.511 57.626 58.200 -0.104 0.000 1.082 67 S CB 0.312 63.467 63.200 -0.075 0.000 1.019 67 S HN 0.269 nan 8.310 nan 0.000 0.492 68 F N 0.234 120.254 119.950 0.117 0.000 2.620 68 F HA 0.596 5.124 4.527 0.000 0.000 0.320 68 F C 0.896 176.798 175.800 0.170 0.000 1.069 68 F CA -1.048 57.018 58.000 0.110 0.000 0.953 68 F CB 0.985 40.018 39.000 0.054 0.000 1.322 68 F HN 0.619 nan 8.300 nan 0.000 0.479 69 G N 0.446 109.437 108.800 0.317 0.000 2.361 69 G HA2 0.380 4.341 3.960 0.000 0.000 0.260 69 G HA3 0.380 4.341 3.960 0.000 0.000 0.260 69 G C 0.867 175.812 174.900 0.076 0.000 1.261 69 G CA 0.022 45.216 45.100 0.156 0.000 0.897 69 G HN 0.965 nan 8.290 nan 0.000 0.499 70 G N 2.639 111.410 108.800 -0.047 0.000 2.628 70 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 70 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 70 G C 2.098 176.984 174.900 -0.024 0.000 1.240 70 G CA 1.838 46.921 45.100 -0.028 0.000 0.792 70 G HN 1.065 nan 8.290 nan 0.000 0.593 71 A N 0.186 122.974 122.820 -0.052 0.000 1.917 71 A HA -0.131 4.189 4.320 0.000 0.000 0.219 71 A C 2.644 180.196 177.584 -0.053 0.000 1.182 71 A CA 2.644 54.651 52.037 -0.050 0.000 0.633 71 A CB -1.062 17.907 19.000 -0.052 0.000 0.819 71 A HN 0.516 nan 8.150 nan 0.000 0.448 72 S N -1.137 114.547 115.700 -0.026 0.000 2.407 72 S HA -0.218 4.253 4.470 0.000 0.000 0.235 72 S C 1.393 175.961 174.600 -0.055 0.000 1.036 72 S CA 1.687 59.877 58.200 -0.017 0.000 1.013 72 S CB -0.672 62.560 63.200 0.054 0.000 0.820 72 S HN 0.803 nan 8.310 nan 0.000 0.476 73 C N 0.642 119.908 119.300 -0.057 0.000 2.881 73 C HA 0.554 5.014 4.460 0.000 0.000 0.290 73 C C 0.844 175.763 174.990 -0.119 0.000 1.362 73 C CA -1.623 57.328 59.018 -0.112 0.000 1.757 73 C CB -2.156 25.504 27.740 -0.132 0.000 2.265 73 C HN 0.669 nan 8.230 nan 0.000 0.600 74 C N 1.828 121.060 119.300 -0.114 0.000 2.239 74 C HA 0.546 5.006 4.460 0.000 0.000 0.325 74 C C 1.754 176.588 174.990 -0.261 0.000 1.231 74 C CA -0.463 58.483 59.018 -0.119 0.000 1.652 74 C CB -1.013 26.720 27.740 -0.012 0.000 2.284 74 C HN 0.662 nan 8.230 nan 0.000 0.499 75 L N 5.833 126.795 121.223 -0.435 0.000 2.021 75 L HA -0.104 4.236 4.340 0.000 0.000 0.215 75 L C 1.801 178.284 176.870 -0.645 0.000 1.074 75 L CA 2.382 56.843 54.840 -0.632 0.000 0.760 75 L CB -0.892 40.663 42.059 -0.841 0.000 0.889 75 L HN 0.885 nan 8.230 nan 0.000 0.433 76 Y N -1.575 118.539 120.300 -0.309 0.000 2.163 76 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 76 Y C 2.705 178.298 175.900 -0.512 0.000 1.136 76 Y CA 1.273 59.076 58.100 -0.495 0.000 1.147 76 Y CB -1.298 36.670 38.460 -0.820 0.000 0.987 76 Y HN 0.260 nan 8.280 nan 0.000 0.509 77 c N 0.164 118.646 118.600 -0.196 0.000 2.419 77 c HA -0.080 4.491 4.570 0.000 0.000 0.283 77 c C 2.507 176.382 174.090 -0.358 0.000 1.373 77 c CA 0.373 56.607 56.329 -0.158 0.000 1.781 77 c CB -0.891 41.622 42.510 0.005 0.000 1.886 77 c HN 0.428 nan 8.230 nan 0.000 0.520 78 R N -0.154 120.124 120.500 -0.370 0.000 2.140 78 R HA 0.054 4.394 4.340 0.000 0.000 0.213 78 R C 1.731 177.750 176.300 -0.468 0.000 1.059 78 R CA 0.865 56.715 56.100 -0.417 0.000 1.000 78 R CB -0.553 29.558 30.300 -0.317 0.000 0.910 78 R HN 0.491 nan 8.270 nan 0.000 0.455 79 C N 0.097 119.161 119.300 -0.394 0.000 2.626 79 C HA 0.147 4.607 4.460 0.000 0.000 0.266 79 C C 0.108 175.000 174.990 -0.164 0.000 1.317 79 C CA -0.326 58.525 59.018 -0.279 0.000 1.716 79 C CB -1.226 26.335 27.740 -0.298 0.000 1.819 79 C HN 0.527 nan 8.230 nan 0.000 0.578 80 H N 0.667 119.639 119.070 -0.163 0.000 2.750 80 H HA -0.161 4.396 4.556 0.000 0.000 0.327 80 H C -0.218 175.036 175.328 -0.124 0.000 1.199 80 H CA 1.487 57.465 56.048 -0.115 0.000 1.149 80 H CB -1.851 27.860 29.762 -0.084 0.000 1.543 80 H HN 0.700 nan 8.280 nan 0.000 0.427 81 I N -2.930 117.576 120.570 -0.107 0.000 2.913 81 I HA 0.445 4.615 4.170 0.000 0.000 0.302 81 I C 0.094 176.110 176.117 -0.170 0.000 1.246 81 I CA -1.156 60.088 61.300 -0.092 0.000 1.010 81 I CB 2.355 40.289 38.000 -0.110 0.000 1.259 81 I HN -0.238 nan 8.210 nan 0.000 0.434 82 D N 2.484 122.880 120.400 -0.007 0.000 2.443 82 D HA 0.066 4.707 4.640 0.000 0.000 0.234 82 D C -0.434 175.741 176.300 -0.208 0.000 1.172 82 D CA 0.876 54.960 54.000 0.140 0.000 0.878 82 D CB 0.451 41.381 40.800 0.217 0.000 1.204 82 D HN 0.536 nan 8.370 nan 0.000 0.453 83 H N 0.536 119.511 119.070 -0.158 0.000 2.496 83 H HA 0.232 4.788 4.556 0.000 0.000 0.342 83 H C -1.142 173.964 175.328 -0.371 0.000 1.170 83 H CA -1.167 54.563 56.048 -0.529 0.000 1.274 83 H CB 0.777 30.213 29.762 -0.542 0.000 1.538 83 H HN 0.243 nan 8.280 nan 0.000 0.542 84 P HA 0.058 nan 4.420 nan 0.000 0.194 84 P C -0.485 176.749 177.300 -0.111 0.000 1.163 84 P CA -0.031 62.926 63.100 -0.238 0.000 0.865 84 P CB 0.490 32.016 31.700 -0.289 0.000 0.713 90 c N 3.259 121.260 118.600 -0.997 0.000 2.421 90 c HA 0.027 4.598 4.570 0.000 0.000 0.401 90 c C 0.756 174.692 174.090 -0.257 0.000 1.493 90 c CA 0.687 56.566 56.329 -0.750 0.000 1.416 90 c CB -1.701 40.493 42.510 -0.526 0.000 2.451 90 c HN 0.590 nan 8.230 nan 0.000 0.624 91 D N 3.810 124.118 120.400 -0.153 0.000 2.358 91 D HA 0.032 4.673 4.640 0.000 0.000 0.224 91 D C 0.986 177.265 176.300 -0.035 0.000 1.123 91 D CA 0.232 54.193 54.000 -0.066 0.000 0.833 91 D CB -0.147 40.633 40.800 -0.033 0.000 0.946 91 D HN 0.669 nan 8.370 nan 0.000 0.505 92 L N -0.988 120.210 121.223 -0.042 0.000 2.730 92 L HA 0.204 4.545 4.340 0.000 0.000 0.236 92 L C 1.164 177.991 176.870 -0.071 0.000 1.061 92 L CA -0.485 54.341 54.840 -0.022 0.000 0.898 92 L CB 0.204 42.272 42.059 0.015 0.000 1.270 92 L HN -0.166 nan 8.230 nan 0.000 0.500 93 K N 1.226 121.577 120.400 -0.081 0.000 2.491 93 K HA 0.070 4.390 4.320 0.000 0.000 0.279 93 K C 1.133 177.666 176.600 -0.112 0.000 1.026 93 K CA 1.108 57.340 56.287 -0.092 0.000 1.070 93 K CB 0.228 32.678 32.500 -0.083 0.000 0.887 93 K HN 0.275 nan 8.250 nan 0.000 0.481 94 G N 2.918 111.626 108.800 -0.152 0.000 2.189 94 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 94 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 94 G C -0.096 174.629 174.900 -0.291 0.000 0.975 94 G CA 0.744 45.734 45.100 -0.182 0.000 0.644 94 G HN 0.592 nan 8.290 nan 0.000 0.537 95 K N -1.271 118.933 120.400 -0.327 0.000 2.316 95 K HA 0.687 5.008 4.320 0.000 0.000 0.234 95 K C -1.071 175.204 176.600 -0.542 0.000 1.054 95 K CA -0.901 55.187 56.287 -0.332 0.000 0.879 95 K CB 1.315 33.754 32.500 -0.103 0.000 1.252 95 K HN 0.093 nan 8.250 nan 0.000 0.471 96 Y N -0.074 120.258 120.300 0.053 0.000 2.376 96 Y HA 0.295 4.845 4.550 0.000 0.000 0.340 96 Y C -0.283 175.686 175.900 0.116 0.000 0.965 96 Y CA -1.052 57.095 58.100 0.078 0.000 1.078 96 Y CB 1.831 40.322 38.460 0.051 0.000 1.193 96 Y HN 0.055 nan 8.280 nan 0.000 0.452 97 V N 3.518 123.615 119.914 0.304 0.000 2.439 97 V HA 0.344 4.465 4.120 0.000 0.000 0.282 97 V C -0.528 175.796 176.094 0.382 0.000 1.039 97 V CA -0.854 61.645 62.300 0.332 0.000 0.913 97 V CB 1.375 33.388 31.823 0.317 0.000 0.983 97 V HN 0.640 nan 8.190 nan 0.000 0.460 98 Q N 4.199 124.230 119.800 0.385 0.000 2.325 98 Q HA 0.597 4.937 4.340 0.000 0.000 0.262 98 Q C -0.904 175.306 176.000 0.350 0.000 0.968 98 Q CA -0.156 55.844 55.803 0.330 0.000 0.877 98 Q CB 1.599 30.486 28.738 0.248 0.000 1.253 98 Q HN 0.525 nan 8.270 nan 0.000 0.448 99 I N 4.063 124.724 120.570 0.152 0.000 2.474 99 I HA 0.437 4.607 4.170 0.000 0.000 0.294 99 I C -2.321 173.641 176.117 -0.258 0.000 1.005 99 I CA -2.869 58.251 61.300 -0.301 0.000 1.113 99 I CB 1.559 39.261 38.000 -0.498 0.000 1.289 99 I HN 0.351 nan 8.210 nan 0.000 0.436 100 P HA 0.086 nan 4.420 nan 0.000 0.265 100 P C 0.932 178.144 177.300 -0.146 0.000 1.193 100 P CA 0.290 63.293 63.100 -0.161 0.000 0.765 100 P CB 0.544 32.202 31.700 -0.071 0.000 0.823 101 T N 0.929 115.463 114.554 -0.033 0.000 2.778 101 T HA -0.184 4.167 4.350 0.000 0.000 0.269 101 T C 1.621 176.310 174.700 -0.019 0.000 1.050 101 T CA 2.316 64.409 62.100 -0.011 0.000 1.137 101 T CB -0.956 67.919 68.868 0.011 0.000 0.860 101 T HN 0.612 nan 8.240 nan 0.000 0.468 102 T N -1.517 113.036 114.554 -0.003 0.000 3.098 102 T HA -0.037 4.314 4.350 0.000 0.000 0.266 102 T C 1.670 176.369 174.700 -0.002 0.000 1.145 102 T CA 0.789 62.903 62.100 0.023 0.000 1.092 102 T CB -0.629 68.287 68.868 0.081 0.000 0.908 102 T HN 0.493 nan 8.240 nan 0.000 0.526 103 C N 0.413 119.647 119.300 -0.110 0.000 3.642 103 C HA 0.735 5.195 4.460 0.000 0.000 0.305 103 C C 2.730 177.575 174.990 -0.243 0.000 1.492 103 C CA -0.657 58.261 59.018 -0.167 0.000 1.809 103 C CB -0.669 26.888 27.740 -0.304 0.000 2.639 103 C HN 0.650 nan 8.230 nan 0.000 0.672 104 A N 2.648 125.358 122.820 -0.183 0.000 2.194 104 A HA -0.237 4.083 4.320 0.000 0.000 0.220 104 A C 1.752 179.294 177.584 -0.070 0.000 1.162 104 A CA 2.065 54.046 52.037 -0.094 0.000 0.674 104 A CB -0.917 18.164 19.000 0.134 0.000 0.789 104 A HN 0.905 nan 8.150 nan 0.000 0.470 105 N N -1.485 117.185 118.700 -0.050 0.000 2.459 105 N HA -0.058 4.683 4.740 0.000 0.000 0.181 105 N C 0.276 175.761 175.510 -0.043 0.000 1.046 105 N CA 0.970 54.008 53.050 -0.020 0.000 0.904 105 N CB -0.012 38.475 38.487 -0.000 0.000 0.964 105 N HN 0.259 nan 8.380 nan 0.000 0.444 106 D N -0.413 119.941 120.400 -0.077 0.000 2.613 106 D HA 0.290 4.930 4.640 0.000 0.000 0.312 106 D C -2.029 174.214 176.300 -0.094 0.000 1.202 106 D CA -2.495 51.485 54.000 -0.034 0.000 0.825 106 D CB 1.014 41.837 40.800 0.037 0.000 1.113 106 D HN -0.092 nan 8.370 nan 0.000 0.502 107 P HA -0.196 nan 4.420 nan 0.000 0.213 107 P C 1.663 178.860 177.300 -0.172 0.000 1.170 107 P CA 0.770 63.635 63.100 -0.392 0.000 0.902 107 P CB 0.359 31.636 31.700 -0.706 0.000 0.789 108 V N 0.028 119.854 119.914 -0.147 0.000 2.231 108 V HA -0.263 3.858 4.120 0.000 0.000 0.250 108 V C 2.582 178.657 176.094 -0.032 0.000 1.058 108 V CA 2.680 64.896 62.300 -0.140 0.000 1.022 108 V CB -2.006 29.657 31.823 -0.267 0.000 0.640 108 V HN 0.226 nan 8.190 nan 0.000 0.445 109 G N -1.793 107.101 108.800 0.157 0.000 2.443 109 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 109 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 109 G C 1.485 176.394 174.900 0.015 0.000 1.131 109 G CA 0.709 45.940 45.100 0.218 0.000 0.775 109 G HN 0.454 nan 8.290 nan 0.000 0.547 110 F N 2.698 122.541 119.950 -0.179 0.000 2.051 110 F HA -0.139 4.389 4.527 0.001 0.000 0.296 110 F C 3.140 178.705 175.800 -0.391 0.000 1.122 110 F CA 2.364 60.157 58.000 -0.345 0.000 1.201 110 F CB -0.672 38.039 39.000 -0.482 0.000 0.978 110 F HN 0.215 nan 8.300 nan 0.000 0.472 111 T N -0.686 113.767 114.554 -0.168 0.000 2.759 111 T HA -0.252 4.098 4.350 0.000 0.000 0.269 111 T C 2.186 176.847 174.700 -0.065 0.000 1.042 111 T CA 1.787 63.835 62.100 -0.087 0.000 1.140 111 T CB -1.091 67.837 68.868 0.100 0.000 0.864 111 T HN 0.375 nan 8.240 nan 0.000 0.455 112 L N 0.275 121.455 121.223 -0.071 0.000 1.994 112 L HA -0.054 4.286 4.340 0.000 0.000 0.208 112 L C 3.376 180.210 176.870 -0.061 0.000 1.071 112 L CA 1.725 56.550 54.840 -0.026 0.000 0.745 112 L CB -0.381 41.681 42.059 0.004 0.000 0.892 112 L HN 0.219 nan 8.230 nan 0.000 0.431 113 R N -0.711 119.694 120.500 -0.159 0.000 2.115 113 R HA 0.002 4.343 4.340 0.000 0.000 0.226 113 R C 0.647 176.813 176.300 -0.222 0.000 1.100 113 R CA 0.367 56.358 56.100 -0.182 0.000 0.980 113 R CB -0.099 30.076 30.300 -0.210 0.000 0.875 113 R HN 0.440 nan 8.270 nan 0.000 0.445 114 N N 0.048 118.508 118.700 -0.399 0.000 2.491 114 N HA 0.220 4.961 4.740 0.000 0.000 0.279 114 N C -0.479 175.104 175.510 0.122 0.000 1.236 114 N CA 0.049 52.941 53.050 -0.264 0.000 0.982 114 N CB 1.528 39.557 38.487 -0.763 0.000 1.194 114 N HN -0.180 nan 8.380 nan 0.000 0.582 115 T N 0.075 114.807 114.554 0.297 0.000 2.907 115 T HA 0.394 4.744 4.350 0.000 0.000 0.292 115 T C -0.452 174.428 174.700 0.301 0.000 1.043 115 T CA -0.524 61.749 62.100 0.288 0.000 1.003 115 T CB 1.876 70.833 68.868 0.148 0.000 1.084 115 T HN 0.058 nan 8.240 nan 0.000 0.483 116 V N 1.765 121.691 119.914 0.020 0.000 2.370 116 V HA 0.254 4.375 4.120 0.000 0.000 0.279 116 V C 0.742 176.783 176.094 -0.088 0.000 1.029 116 V CA -1.027 61.142 62.300 -0.220 0.000 0.870 116 V CB 1.135 32.677 31.823 -0.469 0.000 0.984 116 V HN 1.157 nan 8.190 nan 0.000 0.451 117 C N 5.761 125.032 119.300 -0.048 0.000 2.601 117 C HA 0.079 4.539 4.460 0.000 0.000 0.405 117 C C 2.306 177.272 174.990 -0.040 0.000 1.441 117 C CA 0.658 59.668 59.018 -0.014 0.000 1.555 117 C CB -0.404 27.343 27.740 0.011 0.000 2.450 117 C HN 1.140 nan 8.230 nan 0.000 0.614 118 T N 3.147 117.686 114.554 -0.024 0.000 2.788 118 T HA -0.133 4.217 4.350 0.000 0.000 0.268 118 T C 1.482 176.169 174.700 -0.022 0.000 1.044 118 T CA 2.034 64.118 62.100 -0.027 0.000 1.139 118 T CB -0.287 68.573 68.868 -0.014 0.000 0.867 118 T HN 0.601 nan 8.240 nan 0.000 0.454 119 V N 0.374 120.281 119.914 -0.012 0.000 2.273 119 V HA -0.062 4.059 4.120 0.000 0.000 0.242 119 V C 3.114 179.203 176.094 -0.009 0.000 1.035 119 V CA 1.278 63.574 62.300 -0.007 0.000 1.013 119 V CB -1.107 30.717 31.823 0.002 0.000 0.652 119 V HN 0.683 nan 8.190 nan 0.000 0.452 120 C N 0.124 119.420 119.300 -0.006 0.000 2.442 120 C HA 0.116 4.576 4.460 0.000 0.000 0.279 120 C C 2.395 177.372 174.990 -0.023 0.000 1.237 120 C CA 1.521 60.536 59.018 -0.004 0.000 1.722 120 C CB -0.750 26.997 27.740 0.011 0.000 2.056 120 C HN 0.971 nan 8.230 nan 0.000 0.469 121 G N -1.311 107.458 108.800 -0.052 0.000 2.201 121 G HA2 -0.182 3.779 3.960 0.000 0.000 0.212 121 G HA3 -0.182 3.779 3.960 0.000 0.000 0.212 121 G C 0.094 174.906 174.900 -0.146 0.000 0.994 121 G CA 0.359 45.405 45.100 -0.090 0.000 0.644 121 G HN 0.519 nan 8.290 nan 0.000 0.508 122 M N -0.641 118.900 119.600 -0.097 0.000 2.706 122 M HA 0.594 5.074 4.480 0.000 0.000 0.304 122 M C -0.220 176.037 176.300 -0.072 0.000 1.217 122 M CA -1.013 54.232 55.300 -0.092 0.000 0.922 122 M CB 1.012 33.645 32.600 0.053 0.000 1.637 122 M HN 0.128 nan 8.290 nan 0.000 0.492 123 W N 1.627 123.023 121.300 0.159 0.000 2.397 123 W HA 0.144 4.804 4.660 0.000 0.000 0.327 123 W C 0.240 176.893 176.519 0.223 0.000 1.421 123 W CA -0.123 57.340 57.345 0.196 0.000 1.288 123 W CB -0.085 29.538 29.460 0.272 0.000 1.312 123 W HN 0.339 nan 8.180 nan 0.000 0.559 124 K N 2.568 123.204 120.400 0.392 0.000 2.405 124 K HA 0.201 4.521 4.320 0.000 0.000 0.276 124 K C 0.989 177.789 176.600 0.333 0.000 1.099 124 K CA 1.535 57.984 56.287 0.269 0.000 1.120 124 K CB -0.158 32.457 32.500 0.192 0.000 0.877 124 K HN 0.690 nan 8.250 nan 0.000 0.472 125 G N 3.339 112.273 108.800 0.224 0.000 2.176 125 G HA2 -0.261 3.699 3.960 0.000 0.000 0.232 125 G HA3 -0.261 3.699 3.960 0.000 0.000 0.232 125 G C -0.279 174.574 174.900 -0.079 0.000 0.986 125 G CA 0.083 45.222 45.100 0.066 0.000 0.643 125 G HN 0.540 nan 8.290 nan 0.000 0.522 126 Y N -0.273 120.155 120.300 0.213 0.000 2.624 126 Y HA 0.506 5.057 4.550 0.001 0.000 0.302 126 Y C 1.326 177.355 175.900 0.215 0.000 0.939 126 Y CA -0.210 58.023 58.100 0.223 0.000 1.116 126 Y CB 1.071 39.718 38.460 0.311 0.000 1.173 126 Y HN 0.929 nan 8.280 nan 0.000 0.631 127 G N -1.101 107.849 108.800 0.251 0.000 2.480 127 G HA2 -0.241 3.720 3.960 0.000 0.000 0.193 127 G HA3 -0.241 3.720 3.960 0.000 0.000 0.193 127 G C 0.310 175.295 174.900 0.142 0.000 1.004 127 G CA -0.384 44.830 45.100 0.189 0.000 0.696 127 G HN 0.478 nan 8.290 nan 0.000 0.478 128 C N 2.197 121.592 119.300 0.158 0.000 2.703 128 C HA 0.612 5.072 4.460 0.000 0.000 0.411 128 C C 1.882 176.916 174.990 0.073 0.000 1.290 128 C CA 1.069 60.151 59.018 0.107 0.000 2.054 128 C CB -0.388 27.424 27.740 0.119 0.000 2.732 128 C HN 1.603 nan 8.230 nan 0.000 0.650 129 S N 0.000 115.731 115.700 0.051 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.222 58.200 0.037 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