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_A 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 0.000 177.600 177.584 0.027 0.000 1.274 9 A CA 0.000 52.064 52.037 0.045 0.000 0.836 9 A CB 0.000 19.043 19.000 0.071 0.000 0.831 10 N N 1.506 120.216 118.700 0.017 0.000 2.094 10 N HA -0.122 4.618 4.740 0.000 0.000 0.191 10 N C 1.690 177.180 175.510 -0.032 0.000 1.023 10 N CA 1.966 55.006 53.050 -0.016 0.000 0.857 10 N CB -0.320 38.157 38.487 -0.017 0.000 1.013 10 N HN 0.478 nan 8.380 nan 0.000 0.426 11 S N -0.225 115.472 115.700 -0.005 0.000 2.423 11 S HA -0.043 4.427 4.470 0.000 0.000 0.231 11 S C 1.925 176.536 174.600 0.018 0.000 1.014 11 S CA 1.048 59.252 58.200 0.007 0.000 0.965 11 S CB -0.218 62.998 63.200 0.027 0.000 0.785 11 S HN 0.434 nan 8.310 nan 0.000 0.495 12 T N 1.897 116.460 114.554 0.016 0.000 2.770 12 T HA -0.027 4.323 4.350 0.000 0.000 0.263 12 T C 1.966 176.676 174.700 0.018 0.000 1.039 12 T CA 1.176 63.294 62.100 0.029 0.000 1.142 12 T CB -0.315 68.569 68.868 0.026 0.000 0.868 12 T HN 0.222 nan 8.240 nan 0.000 0.435 13 V N 1.613 121.488 119.914 -0.065 0.000 2.358 13 V HA -0.068 4.052 4.120 0.000 0.000 0.246 13 V C 2.494 178.520 176.094 -0.112 0.000 1.047 13 V CA 1.325 63.517 62.300 -0.180 0.000 1.035 13 V CB -0.756 30.830 31.823 -0.395 0.000 0.658 13 V HN 0.411 nan 8.190 nan 0.000 0.452 14 L N 0.056 121.201 121.223 -0.129 0.000 2.046 14 L HA -0.162 4.178 4.340 0.000 0.000 0.208 14 L C 2.758 179.567 176.870 -0.102 0.000 1.077 14 L CA 1.861 56.599 54.840 -0.170 0.000 0.747 14 L CB -0.676 41.286 42.059 -0.162 0.000 0.896 14 L HN 0.412 nan 8.230 nan 0.000 0.432 15 S N -0.093 115.620 115.700 0.021 0.000 2.368 15 S HA -0.238 4.233 4.470 0.000 0.000 0.225 15 S C 2.014 176.757 174.600 0.239 0.000 1.030 15 S CA 1.290 59.584 58.200 0.157 0.000 0.999 15 S CB -0.380 62.955 63.200 0.225 0.000 0.844 15 S HN 0.411 nan 8.310 nan 0.000 0.459 16 F N 2.160 122.130 119.950 0.035 0.000 2.095 16 F HA -0.134 4.393 4.527 0.000 0.000 0.298 16 F C 2.356 178.170 175.800 0.023 0.000 1.104 16 F CA 1.539 59.566 58.000 0.044 0.000 1.232 16 F CB -1.151 37.838 39.000 -0.018 0.000 0.987 16 F HN 0.357 nan 8.300 nan 0.000 0.475 17 C N 0.707 119.772 119.300 -0.391 0.000 2.457 17 C HA 0.127 4.587 4.460 0.000 0.000 0.278 17 C C 3.162 177.929 174.990 -0.372 0.000 1.309 17 C CA 0.700 59.414 59.018 -0.507 0.000 1.735 17 C CB -1.857 25.657 27.740 -0.377 0.000 1.992 17 C HN 0.639 nan 8.230 nan 0.000 0.493 18 A N 0.403 123.009 122.820 -0.357 0.000 1.940 18 A HA -0.142 4.178 4.320 0.000 0.000 0.219 18 A C 1.635 178.866 177.584 -0.589 0.000 1.176 18 A CA 1.615 53.348 52.037 -0.505 0.000 0.631 18 A CB -0.743 17.855 19.000 -0.671 0.000 0.814 18 A HN 0.617 nan 8.150 nan 0.000 0.446 19 F N -0.304 119.592 119.950 -0.091 0.000 2.727 19 F HA 0.446 4.973 4.527 0.000 0.000 0.302 19 F C 1.385 177.138 175.800 -0.079 0.000 1.097 19 F CA -0.068 57.900 58.000 -0.055 0.000 1.330 19 F CB -0.002 38.990 39.000 -0.013 0.000 1.084 19 F HN 0.191 nan 8.300 nan 0.000 0.578 20 A N 0.563 123.343 122.820 -0.068 0.000 2.407 20 A HA 0.343 4.663 4.320 0.000 0.000 0.248 20 A C 1.559 179.112 177.584 -0.052 0.000 1.082 20 A CA 0.050 52.022 52.037 -0.107 0.000 0.785 20 A CB 0.413 19.226 19.000 -0.312 0.000 1.020 20 A HN 0.252 nan 8.150 nan 0.000 0.489 21 V N -1.036 118.869 119.914 -0.016 0.000 2.515 21 V HA -0.014 4.106 4.120 0.000 0.000 0.250 21 V C 0.574 176.663 176.094 -0.008 0.000 1.058 21 V CA 2.056 64.356 62.300 0.000 0.000 1.064 21 V CB -0.515 31.316 31.823 0.014 0.000 0.675 21 V HN 0.757 nan 8.190 nan 0.000 0.461 22 D N 0.352 120.737 120.400 -0.024 0.000 2.438 22 D HA 0.362 5.002 4.640 0.000 0.000 0.257 22 D C -2.065 174.204 176.300 -0.052 0.000 1.148 22 D CA -2.169 51.824 54.000 -0.012 0.000 0.902 22 D CB 1.891 42.691 40.800 0.001 0.000 1.062 22 D HN 0.122 nan 8.370 nan 0.000 0.518 23 P HA -0.092 nan 4.420 nan 0.000 0.216 23 P C 1.121 178.346 177.300 -0.125 0.000 1.150 23 P CA 1.110 64.119 63.100 -0.152 0.000 0.837 23 P CB 0.379 31.977 31.700 -0.170 0.000 0.786 24 A N -0.026 122.769 122.820 -0.041 0.000 1.898 24 A HA -0.217 4.103 4.320 0.000 0.000 0.216 24 A C 2.293 179.899 177.584 0.037 0.000 1.181 24 A CA 1.797 53.837 52.037 0.004 0.000 0.620 24 A CB -1.148 17.894 19.000 0.070 0.000 0.819 24 A HN 0.121 nan 8.150 nan 0.000 0.442 25 K N -0.325 120.086 120.400 0.018 0.000 2.057 25 K HA -0.045 4.275 4.320 0.000 0.000 0.206 25 K C 2.147 178.766 176.600 0.032 0.000 1.050 25 K CA 1.114 57.414 56.287 0.023 0.000 0.935 25 K CB -0.318 32.192 32.500 0.018 0.000 0.715 25 K HN 0.349 nan 8.250 nan 0.000 0.439 26 A N 0.500 123.300 122.820 -0.033 0.000 1.908 26 A HA -0.213 4.107 4.320 0.000 0.000 0.218 26 A C 2.063 179.730 177.584 0.139 0.000 1.181 26 A CA 1.463 53.450 52.037 -0.083 0.000 0.627 26 A CB -0.907 17.758 19.000 -0.557 0.000 0.818 26 A HN 0.574 nan 8.150 nan 0.000 0.445 27 Y N 0.601 120.872 120.300 -0.048 0.000 2.242 27 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 27 Y C 2.284 178.275 175.900 0.151 0.000 1.137 27 Y CA 1.902 60.034 58.100 0.053 0.000 1.181 27 Y CB -0.367 38.056 38.460 -0.062 0.000 0.989 27 Y HN 0.360 nan 8.280 nan 0.000 0.527 28 K N -0.046 120.364 120.400 0.016 0.000 2.026 28 K HA -0.189 4.131 4.320 0.000 0.000 0.208 28 K C 1.610 178.200 176.600 -0.016 0.000 1.048 28 K CA 1.943 58.185 56.287 -0.075 0.000 0.929 28 K CB -0.228 32.258 32.500 -0.023 0.000 0.713 28 K HN 0.245 nan 8.250 nan 0.000 0.439 29 D N -0.362 120.089 120.400 0.085 0.000 2.178 29 D HA -0.186 4.454 4.640 0.000 0.000 0.201 29 D C 1.672 178.057 176.300 0.141 0.000 0.980 29 D CA 0.993 55.061 54.000 0.114 0.000 0.842 29 D CB -0.278 40.628 40.800 0.177 0.000 0.948 29 D HN 0.365 nan 8.370 nan 0.000 0.472 30 Y N 1.288 121.651 120.300 0.104 0.000 2.200 30 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 30 Y C 2.096 177.971 175.900 -0.041 0.000 1.137 30 Y CA 1.175 59.323 58.100 0.080 0.000 1.163 30 Y CB -0.338 38.270 38.460 0.246 0.000 0.988 30 Y HN -0.118 nan 8.280 nan 0.000 0.518 31 L N 0.052 121.165 121.223 -0.183 0.000 2.093 31 L HA -0.146 4.194 4.340 0.000 0.000 0.208 31 L C 2.760 179.485 176.870 -0.242 0.000 1.085 31 L CA 1.064 55.708 54.840 -0.328 0.000 0.755 31 L CB -0.908 40.952 42.059 -0.332 0.000 0.904 31 L HN 0.371 nan 8.230 nan 0.000 0.435 32 A N -0.849 121.878 122.820 -0.154 0.000 2.015 32 A HA -0.100 4.220 4.320 0.000 0.000 0.219 32 A C 2.166 179.681 177.584 -0.114 0.000 1.163 32 A CA 1.359 53.331 52.037 -0.109 0.000 0.646 32 A CB -0.319 18.643 19.000 -0.063 0.000 0.806 32 A HN 0.358 nan 8.150 nan 0.000 0.448 33 S N -0.818 114.796 115.700 -0.142 0.000 2.710 33 S HA 0.375 4.845 4.470 0.000 0.000 0.224 33 S C 1.281 175.763 174.600 -0.196 0.000 0.948 33 S CA 0.589 58.706 58.200 -0.138 0.000 0.949 33 S CB -0.288 62.842 63.200 -0.116 0.000 0.778 33 S HN 1.519 nan 8.310 nan 0.000 0.498 34 G N 1.333 110.000 108.800 -0.222 0.000 2.148 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 34 G C 0.360 175.062 174.900 -0.329 0.000 0.981 34 G CA -0.294 44.675 45.100 -0.218 0.000 0.670 34 G HN 0.828 nan 8.290 nan 0.000 0.528 35 G N -0.688 107.726 108.800 -0.642 0.000 2.491 35 G HA2 0.434 4.394 3.960 0.000 0.000 0.238 35 G HA3 0.434 4.394 3.960 0.000 0.000 0.238 35 G C 0.217 174.839 174.900 -0.463 0.000 1.277 35 G CA 0.530 44.981 45.100 -1.081 0.000 0.851 35 G HN 0.681 nan 8.290 nan 0.000 0.573 36 Q N 1.628 121.381 119.800 -0.077 0.000 2.314 36 Q HA 0.234 4.574 4.340 0.000 0.000 0.258 36 Q C -2.131 174.034 176.000 0.276 0.000 0.954 36 Q CA -1.471 54.389 55.803 0.095 0.000 0.890 36 Q CB 0.897 29.703 28.738 0.113 0.000 1.210 36 Q HN 0.223 nan 8.270 nan 0.000 0.410 37 P HA -0.018 nan 4.420 nan 0.000 0.268 37 P C -0.647 176.791 177.300 0.230 0.000 1.208 37 P CA 0.238 63.499 63.100 0.268 0.000 0.777 37 P CB 0.437 32.224 31.700 0.145 0.000 0.875 38 I N 1.342 122.044 120.570 0.220 0.000 2.648 38 I HA 0.041 4.211 4.170 0.000 0.000 0.284 38 I C 1.433 177.561 176.117 0.018 0.000 1.153 38 I CA 0.671 61.994 61.300 0.039 0.000 1.426 38 I CB 0.292 38.201 38.000 -0.151 0.000 1.381 38 I HN 0.467 nan 8.210 nan 0.000 0.571 39 T N 1.313 115.875 114.554 0.013 0.000 2.819 39 T HA 0.383 4.733 4.350 0.000 0.000 0.271 39 T C 0.485 175.191 174.700 0.009 0.000 0.986 39 T CA -0.700 61.412 62.100 0.021 0.000 0.989 39 T CB 1.110 70.002 68.868 0.041 0.000 1.396 39 T HN 0.606 nan 8.240 nan 0.000 0.597 40 N N -1.108 117.614 118.700 0.037 0.000 2.776 40 N HA -0.141 4.599 4.740 0.000 0.000 0.250 40 N C -0.366 175.174 175.510 0.050 0.000 1.112 40 N CA 0.384 53.459 53.050 0.042 0.000 0.733 40 N CB -2.445 36.056 38.487 0.023 0.000 1.097 40 N HN 0.747 nan 8.380 nan 0.000 0.558 41 C N 0.382 119.724 119.300 0.070 0.000 2.604 41 C HA 0.520 4.980 4.460 0.000 0.000 0.396 41 C C 1.488 176.618 174.990 0.234 0.000 1.282 41 C CA -1.005 58.075 59.018 0.102 0.000 2.292 41 C CB 0.796 28.532 27.740 -0.005 0.000 2.633 41 C HN 0.257 nan 8.230 nan 0.000 0.620 42 V N 1.184 121.243 119.914 0.241 0.000 2.481 42 V HA 0.528 4.648 4.120 0.000 0.000 0.286 42 V C -0.322 175.895 176.094 0.205 0.000 1.042 42 V CA -0.499 61.918 62.300 0.195 0.000 0.928 42 V CB 0.705 32.602 31.823 0.123 0.000 0.986 42 V HN 0.811 nan 8.190 nan 0.000 0.462 43 K N 4.703 125.130 120.400 0.044 0.000 2.164 43 K HA 0.618 4.938 4.320 0.000 0.000 0.258 43 K C -0.743 175.804 176.600 -0.089 0.000 0.951 43 K CA -0.938 55.243 56.287 -0.177 0.000 0.844 43 K CB 1.745 34.081 32.500 -0.274 0.000 1.099 43 K HN 0.638 nan 8.250 nan 0.000 0.435 44 M N 2.904 122.433 119.600 -0.118 0.000 2.277 44 M HA 0.229 4.709 4.480 0.000 0.000 0.350 44 M C -0.327 175.924 176.300 -0.080 0.000 1.180 44 M CA -1.122 54.136 55.300 -0.071 0.000 1.103 44 M CB 0.191 32.737 32.600 -0.091 0.000 1.577 44 M HN 0.341 nan 8.290 nan 0.000 0.459 45 L N 5.493 126.686 121.223 -0.051 0.000 2.259 45 L HA 0.530 4.870 4.340 0.000 0.000 0.288 45 L C -0.513 176.332 176.870 -0.041 0.000 1.051 45 L CA -0.212 54.615 54.840 -0.021 0.000 0.824 45 L CB -0.006 42.045 42.059 -0.012 0.000 1.206 45 L HN 0.966 nan 8.230 nan 0.000 0.429 46 C N 1.002 120.281 119.300 -0.036 0.000 3.259 46 C HA 0.934 5.394 4.460 0.000 0.000 0.328 46 C C 0.459 175.465 174.990 0.027 0.000 1.425 46 C CA -0.135 58.834 59.018 -0.082 0.000 1.465 46 C CB 1.410 29.017 27.740 -0.222 0.000 1.890 46 C HN 0.866 nan 8.230 nan 0.000 0.450 47 T N -1.722 112.828 114.554 -0.006 0.000 2.767 47 T HA 0.410 4.760 4.350 0.000 0.000 0.288 47 T C -0.125 174.599 174.700 0.041 0.000 0.963 47 T CA -0.131 62.011 62.100 0.069 0.000 1.019 47 T CB 0.006 68.884 68.868 0.016 0.000 0.923 47 T HN 0.782 nan 8.240 nan 0.000 0.468 48 H N 3.467 122.516 119.070 -0.034 0.000 2.966 48 H HA 0.162 4.718 4.556 0.000 0.000 0.217 48 H C 0.933 176.251 175.328 -0.018 0.000 1.906 48 H CA -0.132 55.899 56.048 -0.028 0.000 1.351 48 H CB -0.221 29.526 29.762 -0.025 0.000 1.722 48 H HN 0.878 nan 8.280 nan 0.000 0.562 49 T N -2.198 112.372 114.554 0.027 0.000 3.176 49 T HA 0.188 4.538 4.350 0.000 0.000 0.263 49 T C 1.267 175.964 174.700 -0.006 0.000 1.021 49 T CA -0.503 61.607 62.100 0.017 0.000 0.905 49 T CB 0.573 69.445 68.868 0.007 0.000 1.057 49 T HN 0.340 nan 8.240 nan 0.000 0.558 50 G N 1.499 110.283 108.800 -0.026 0.000 2.651 50 G HA2 0.342 4.302 3.960 0.000 0.000 0.260 50 G HA3 0.342 4.302 3.960 0.000 0.000 0.260 50 G C 1.201 176.097 174.900 -0.006 0.000 1.216 50 G CA 0.113 45.194 45.100 -0.031 0.000 0.913 50 G HN 0.343 nan 8.290 nan 0.000 0.535 51 T N -3.240 111.310 114.554 -0.007 0.000 2.962 51 T HA 0.184 4.534 4.350 0.000 0.000 0.270 51 T C 2.003 176.714 174.700 0.019 0.000 1.088 51 T CA 1.292 63.395 62.100 0.005 0.000 1.127 51 T CB -0.244 68.624 68.868 -0.001 0.000 0.883 51 T HN 2.171 nan 8.240 nan 0.000 0.493 52 G N 0.746 109.559 108.800 0.022 0.000 2.179 52 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 52 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 52 G C -0.046 174.883 174.900 0.048 0.000 0.977 52 G CA 0.127 45.257 45.100 0.049 0.000 0.641 52 G HN 0.691 nan 8.290 nan 0.000 0.533 53 Q N -0.254 119.552 119.800 0.011 0.000 2.392 53 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 53 Q C 1.866 177.822 176.000 -0.074 0.000 1.003 53 Q CA 0.199 55.981 55.803 -0.035 0.000 0.888 53 Q CB 0.897 29.608 28.738 -0.044 0.000 1.260 53 Q HN 0.561 nan 8.270 nan 0.000 0.435 54 A N 3.689 126.356 122.820 -0.255 0.000 1.859 54 A HA -0.133 4.187 4.320 0.000 0.000 0.217 54 A C 0.885 178.341 177.584 -0.213 0.000 1.198 54 A CA 1.346 53.076 52.037 -0.511 0.000 0.629 54 A CB -0.056 18.111 19.000 -1.387 0.000 0.830 54 A HN 0.688 nan 8.150 nan 0.000 0.446 55 I N 0.116 120.572 120.570 -0.191 0.000 2.468 55 I HA 0.389 4.559 4.170 0.000 0.000 0.285 55 I C -0.434 175.674 176.117 -0.015 0.000 1.039 55 I CA -0.331 60.938 61.300 -0.051 0.000 1.074 55 I CB 2.291 40.245 38.000 -0.076 0.000 1.228 55 I HN 0.316 nan 8.210 nan 0.000 0.436 56 T N 1.090 115.681 114.554 0.062 0.000 2.864 56 T HA 0.380 4.730 4.350 0.000 0.000 0.289 56 T C 0.774 175.565 174.700 0.151 0.000 1.082 56 T CA -0.640 61.506 62.100 0.076 0.000 1.009 56 T CB 1.908 70.818 68.868 0.069 0.000 1.234 56 T HN 0.298 nan 8.240 nan 0.000 0.526 57 V N -1.700 118.291 119.914 0.129 0.000 3.129 57 V HA 0.278 4.398 4.120 0.000 0.000 0.259 57 V C 0.838 177.100 176.094 0.280 0.000 1.116 57 V CA 1.018 63.420 62.300 0.170 0.000 1.127 57 V CB -1.519 30.356 31.823 0.086 0.000 0.742 57 V HN 1.215 nan 8.190 nan 0.000 0.474 58 T N -3.539 111.111 114.554 0.159 0.000 2.883 58 T HA 0.626 4.976 4.350 0.000 0.000 0.296 58 T C -3.336 171.221 174.700 -0.239 0.000 1.117 58 T CA -2.295 59.740 62.100 -0.109 0.000 1.006 58 T CB 1.777 70.577 68.868 -0.113 0.000 1.191 58 T HN 0.007 nan 8.240 nan 0.000 0.508 59 P HA 0.217 nan 4.420 nan 0.000 0.264 59 P C 0.033 177.222 177.300 -0.186 0.000 1.193 59 P CA 0.173 63.042 63.100 -0.386 0.000 0.763 59 P CB 0.282 31.703 31.700 -0.465 0.000 0.810 60 E N 1.470 121.614 120.200 -0.094 0.000 2.968 60 E HA 0.191 4.541 4.350 0.000 0.000 0.202 60 E C 0.044 176.604 176.600 -0.066 0.000 0.979 60 E CA -0.406 55.953 56.400 -0.068 0.000 1.192 60 E CB 0.643 30.331 29.700 -0.019 0.000 1.059 60 E HN 0.392 nan 8.360 nan 0.000 0.470 61 A N 2.194 124.931 122.820 -0.139 0.000 2.511 61 A HA 0.185 4.505 4.320 0.000 0.000 0.242 61 A C 0.636 178.182 177.584 -0.063 0.000 1.069 61 A CA -0.176 51.780 52.037 -0.135 0.000 0.763 61 A CB -0.082 18.692 19.000 -0.378 0.000 1.001 61 A HN 0.273 nan 8.150 nan 0.000 0.498 62 N N 1.950 120.682 118.700 0.054 0.000 2.566 62 N HA 0.329 5.069 4.740 0.000 0.000 0.299 62 N C 0.903 176.525 175.510 0.187 0.000 1.277 62 N CA -0.706 52.400 53.050 0.094 0.000 0.965 62 N CB 0.040 38.573 38.487 0.076 0.000 1.142 62 N HN 0.424 nan 8.380 nan 0.000 0.596 63 M N -0.621 119.059 119.600 0.133 0.000 2.202 63 M HA -0.095 4.385 4.480 0.000 0.000 0.262 63 M C -0.230 176.106 176.300 0.060 0.000 1.063 63 M CA 1.498 56.847 55.300 0.083 0.000 1.097 63 M CB -0.818 31.805 32.600 0.037 0.000 1.382 63 M HN 0.535 nan 8.290 nan 0.000 0.413 64 D N 0.621 121.068 120.400 0.080 0.000 2.427 64 D HA 0.191 4.831 4.640 0.000 0.000 0.224 64 D C 0.257 176.602 176.300 0.075 0.000 1.157 64 D CA 0.202 54.240 54.000 0.064 0.000 0.828 64 D CB 0.395 41.234 40.800 0.066 0.000 0.974 64 D HN 0.455 nan 8.370 nan 0.000 0.498 65 Q N 0.099 119.970 119.800 0.118 0.000 2.484 65 Q HA 0.398 4.738 4.340 0.000 0.000 0.285 65 Q C -0.531 175.556 176.000 0.145 0.000 1.097 65 Q CA -0.920 54.946 55.803 0.104 0.000 0.802 65 Q CB 2.466 31.267 28.738 0.104 0.000 1.444 65 Q HN -0.097 nan 8.270 nan 0.000 0.429 66 E N 0.570 120.814 120.200 0.074 0.000 2.227 66 E HA 0.476 4.826 4.350 0.000 0.000 0.268 66 E C -1.135 175.406 176.600 -0.099 0.000 0.907 66 E CA -0.597 55.782 56.400 -0.035 0.000 0.786 66 E CB 2.200 31.784 29.700 -0.194 0.000 1.191 66 E HN 0.340 nan 8.360 nan 0.000 0.411 67 S N 1.622 117.188 115.700 -0.224 0.000 2.451 67 S HA 0.605 5.075 4.470 0.000 0.000 0.301 67 S C -0.794 173.680 174.600 -0.211 0.000 1.116 67 S CA -0.531 57.617 58.200 -0.087 0.000 1.093 67 S CB 0.215 63.362 63.200 -0.087 0.000 1.017 67 S HN 0.266 nan 8.310 nan 0.000 0.482 68 F N 0.717 120.744 119.950 0.128 0.000 2.556 68 F HA 0.598 5.125 4.527 0.000 0.000 0.327 68 F C 1.046 176.916 175.800 0.117 0.000 1.059 68 F CA -0.839 57.225 58.000 0.108 0.000 0.953 68 F CB 1.162 40.202 39.000 0.066 0.000 1.227 68 F HN 0.613 nan 8.300 nan 0.000 0.478 69 G N 0.474 109.437 108.800 0.272 0.000 2.361 69 G HA2 0.371 4.331 3.960 0.000 0.000 0.260 69 G HA3 0.371 4.331 3.960 0.000 0.000 0.260 69 G C 0.884 175.807 174.900 0.038 0.000 1.261 69 G CA -0.030 45.111 45.100 0.068 0.000 0.897 69 G HN 0.953 nan 8.290 nan 0.000 0.499 70 G N 2.313 111.059 108.800 -0.090 0.000 2.491 70 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 70 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 70 G C 2.015 176.920 174.900 0.008 0.000 1.180 70 G CA 1.643 46.731 45.100 -0.020 0.000 0.774 70 G HN 0.960 nan 8.290 nan 0.000 0.562 71 A N 1.172 123.984 122.820 -0.013 0.000 1.940 71 A HA -0.051 4.269 4.320 0.000 0.000 0.219 71 A C 2.721 180.304 177.584 -0.003 0.000 1.176 71 A CA 2.649 54.692 52.037 0.011 0.000 0.631 71 A CB -0.794 18.209 19.000 0.006 0.000 0.814 71 A HN 0.888 nan 8.150 nan 0.000 0.446 72 S N -1.437 114.266 115.700 0.004 0.000 2.469 72 S HA -0.147 4.323 4.470 0.000 0.000 0.238 72 S C 1.504 176.076 174.600 -0.047 0.000 0.998 72 S CA 1.324 59.520 58.200 -0.006 0.000 0.957 72 S CB -1.034 62.195 63.200 0.048 0.000 0.764 72 S HN 0.557 nan 8.310 nan 0.000 0.514 73 C N 0.583 119.860 119.300 -0.039 0.000 2.799 73 C HA 0.464 4.924 4.460 0.000 0.000 0.267 73 C C 1.281 176.230 174.990 -0.069 0.000 1.257 73 C CA -1.113 57.854 59.018 -0.085 0.000 1.702 73 C CB -1.556 26.152 27.740 -0.054 0.000 1.934 73 C HN 0.733 nan 8.230 nan 0.000 0.594 74 C N 1.793 121.066 119.300 -0.045 0.000 2.325 74 C HA 0.418 4.878 4.460 0.000 0.000 0.347 74 C C 1.750 176.625 174.990 -0.192 0.000 1.263 74 C CA -0.553 58.446 59.018 -0.033 0.000 1.806 74 C CB -1.052 26.752 27.740 0.107 0.000 2.405 74 C HN 0.635 nan 8.230 nan 0.000 0.537 75 L N 6.036 127.047 121.223 -0.354 0.000 2.042 75 L HA -0.057 4.283 4.340 0.000 0.000 0.210 75 L C 1.687 178.174 176.870 -0.638 0.000 1.076 75 L CA 2.236 56.727 54.840 -0.581 0.000 0.749 75 L CB -0.790 40.806 42.059 -0.770 0.000 0.893 75 L HN 0.883 nan 8.230 nan 0.000 0.432 76 Y N -2.053 118.052 120.300 -0.325 0.000 2.242 76 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 76 Y C 2.685 178.356 175.900 -0.382 0.000 1.137 76 Y CA 1.248 59.063 58.100 -0.476 0.000 1.181 76 Y CB -1.147 36.748 38.460 -0.942 0.000 0.989 76 Y HN 0.241 nan 8.280 nan 0.000 0.527 77 C N -0.116 119.114 119.300 -0.116 0.000 2.476 77 C HA -0.099 4.361 4.460 0.000 0.000 0.278 77 C C 2.702 177.510 174.990 -0.304 0.000 1.274 77 C CA 0.540 59.528 59.018 -0.051 0.000 1.713 77 C CB -0.703 27.068 27.740 0.051 0.000 2.039 77 C HN 0.456 nan 8.230 nan 0.000 0.484 78 R N 0.196 120.502 120.500 -0.323 0.000 2.127 78 R HA -0.115 4.225 4.340 0.000 0.000 0.238 78 R C 1.854 177.814 176.300 -0.566 0.000 1.134 78 R CA 1.211 57.059 56.100 -0.419 0.000 0.975 78 R CB -1.258 28.854 30.300 -0.314 0.000 0.865 78 R HN 0.525 nan 8.270 nan 0.000 0.447 79 C N -0.510 118.514 119.300 -0.461 0.000 2.562 79 C HA 0.098 4.558 4.460 0.000 0.000 0.266 79 C C 0.325 175.159 174.990 -0.261 0.000 1.382 79 C CA -0.363 58.433 59.018 -0.370 0.000 1.742 79 C CB -1.164 26.368 27.740 -0.348 0.000 1.812 79 C HN 0.554 nan 8.230 nan 0.000 0.559 80 H N 0.136 119.145 119.070 -0.103 0.000 2.839 80 H HA -0.157 4.399 4.556 0.000 0.000 0.298 80 H C 0.043 175.338 175.328 -0.055 0.000 1.224 80 H CA 1.494 57.507 56.048 -0.058 0.000 1.144 80 H CB -2.130 27.598 29.762 -0.056 0.000 1.372 80 H HN 0.644 nan 8.280 nan 0.000 0.408 81 I N -2.989 117.585 120.570 0.006 0.000 3.170 81 I HA 0.524 4.694 4.170 0.000 0.000 0.312 81 I C 0.408 176.569 176.117 0.074 0.000 1.085 81 I CA -1.185 60.125 61.300 0.015 0.000 0.999 81 I CB 1.726 39.703 38.000 -0.039 0.000 1.233 81 I HN -0.301 nan 8.210 nan 0.000 0.467 82 D N 0.941 121.398 120.400 0.095 0.000 2.368 82 D HA 0.186 4.826 4.640 0.000 0.000 0.240 82 D C -0.544 175.794 176.300 0.064 0.000 1.169 82 D CA 0.450 54.562 54.000 0.186 0.000 0.906 82 D CB 0.423 41.322 40.800 0.164 0.000 1.187 82 D HN 0.484 nan 8.370 nan 0.000 0.435 83 H N 0.158 119.223 119.070 -0.009 0.000 2.472 83 H HA 0.241 4.797 4.556 0.000 0.000 0.335 83 H C -1.188 173.902 175.328 -0.397 0.000 1.136 83 H CA -1.340 54.502 56.048 -0.343 0.000 1.264 83 H CB 1.011 30.704 29.762 -0.115 0.000 1.486 83 H HN 0.208 nan 8.280 nan 0.000 0.517 84 P HA 0.053 nan 4.420 nan 0.000 0.268 84 P C -0.307 176.865 177.300 -0.212 0.000 1.248 84 P CA -0.025 62.890 63.100 -0.308 0.000 0.851 84 P CB 0.827 32.342 31.700 -0.309 0.000 1.238 90 C N 3.634 122.823 119.300 -0.184 0.000 2.648 90 C HA 0.160 4.620 4.460 0.000 0.000 0.406 90 C C 1.113 176.090 174.990 -0.022 0.000 1.406 90 C CA 0.046 58.945 59.018 -0.198 0.000 1.610 90 C CB -1.367 26.138 27.740 -0.391 0.000 2.451 90 C HN 0.621 nan 8.230 nan 0.000 0.608 91 D N 4.086 124.512 120.400 0.043 0.000 2.349 91 D HA -0.064 4.576 4.640 0.000 0.000 0.224 91 D C 1.328 177.652 176.300 0.040 0.000 1.029 91 D CA 0.606 54.626 54.000 0.033 0.000 0.879 91 D CB -0.061 40.761 40.800 0.037 0.000 0.906 91 D HN 0.695 nan 8.370 nan 0.000 0.528 92 L N -0.683 120.577 121.223 0.062 0.000 2.445 92 L HA 0.143 4.483 4.340 0.000 0.000 0.207 92 L C 1.326 178.193 176.870 -0.004 0.000 1.053 92 L CA -0.376 54.495 54.840 0.052 0.000 0.841 92 L CB -0.218 41.904 42.059 0.105 0.000 1.074 92 L HN -0.178 nan 8.230 nan 0.000 0.479 93 K N 1.103 121.505 120.400 0.004 0.000 2.530 93 K HA 0.035 4.355 4.320 0.000 0.000 0.280 93 K C 1.065 177.622 176.600 -0.071 0.000 1.004 93 K CA 1.087 57.355 56.287 -0.032 0.000 1.071 93 K CB 0.215 32.697 32.500 -0.030 0.000 0.876 93 K HN 0.336 nan 8.250 nan 0.000 0.487 94 G N 2.959 111.693 108.800 -0.110 0.000 2.225 94 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 94 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 94 G C -0.070 174.697 174.900 -0.222 0.000 0.988 94 G CA 0.693 45.717 45.100 -0.126 0.000 0.625 94 G HN 0.603 nan 8.290 nan 0.000 0.527 95 K N -1.168 119.068 120.400 -0.274 0.000 2.380 95 K HA 0.709 5.029 4.320 0.000 0.000 0.243 95 K C -0.970 175.204 176.600 -0.710 0.000 1.071 95 K CA -0.950 55.130 56.287 -0.346 0.000 0.942 95 K CB 1.042 33.488 32.500 -0.091 0.000 1.324 95 K HN 0.083 nan 8.250 nan 0.000 0.517 96 Y N 0.023 120.354 120.300 0.051 0.000 2.364 96 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 96 Y C -0.473 175.489 175.900 0.103 0.000 0.975 96 Y CA -1.053 57.090 58.100 0.072 0.000 1.089 96 Y CB 1.730 40.210 38.460 0.032 0.000 1.192 96 Y HN 0.040 nan 8.280 nan 0.000 0.454 97 V N 3.598 123.667 119.914 0.258 0.000 2.370 97 V HA 0.340 4.460 4.120 0.000 0.000 0.283 97 V C -0.588 175.725 176.094 0.364 0.000 1.023 97 V CA -0.980 61.506 62.300 0.310 0.000 0.857 97 V CB 1.154 33.181 31.823 0.341 0.000 0.985 97 V HN 0.629 nan 8.190 nan 0.000 0.443 98 Q N 4.351 124.355 119.800 0.341 0.000 2.296 98 Q HA 0.583 4.923 4.340 0.000 0.000 0.257 98 Q C -0.665 175.565 176.000 0.382 0.000 0.942 98 Q CA 0.200 56.181 55.803 0.297 0.000 0.939 98 Q CB 1.449 30.307 28.738 0.200 0.000 1.198 98 Q HN 0.641 nan 8.270 nan 0.000 0.429 99 I N 4.661 125.331 120.570 0.168 0.000 2.433 99 I HA 0.380 4.551 4.170 0.000 0.000 0.292 99 I C -2.238 173.725 176.117 -0.257 0.000 1.001 99 I CA -2.664 58.485 61.300 -0.252 0.000 1.119 99 I CB 2.046 39.856 38.000 -0.318 0.000 1.289 99 I HN 0.335 nan 8.210 nan 0.000 0.438 100 P HA 0.025 nan 4.420 nan 0.000 0.264 100 P C 0.755 177.947 177.300 -0.179 0.000 1.183 100 P CA 0.245 63.211 63.100 -0.225 0.000 0.763 100 P CB 0.532 32.061 31.700 -0.284 0.000 0.807 101 T N 1.050 115.574 114.554 -0.049 0.000 2.737 101 T HA -0.173 4.177 4.350 0.000 0.000 0.269 101 T C 1.551 176.232 174.700 -0.033 0.000 1.040 101 T CA 2.355 64.443 62.100 -0.021 0.000 1.142 101 T CB -0.977 67.892 68.868 0.002 0.000 0.861 101 T HN 0.609 nan 8.240 nan 0.000 0.456 102 T N -1.479 113.059 114.554 -0.027 0.000 3.163 102 T HA -0.001 4.349 4.350 0.000 0.000 0.260 102 T C 1.584 176.266 174.700 -0.031 0.000 1.156 102 T CA 0.471 62.568 62.100 -0.005 0.000 1.072 102 T CB -0.651 68.244 68.868 0.044 0.000 0.937 102 T HN 0.440 nan 8.240 nan 0.000 0.528 103 C N 0.722 119.943 119.300 -0.133 0.000 3.385 103 C HA 0.715 5.175 4.460 0.000 0.000 0.288 103 C C 2.521 177.388 174.990 -0.204 0.000 1.429 103 C CA -0.536 58.380 59.018 -0.172 0.000 1.778 103 C CB -0.812 26.722 27.740 -0.344 0.000 2.503 103 C HN 0.677 nan 8.230 nan 0.000 0.646 104 A N 2.100 124.847 122.820 -0.122 0.000 2.239 104 A HA -0.122 4.199 4.320 0.000 0.000 0.209 104 A C 1.667 179.268 177.584 0.028 0.000 1.171 104 A CA 1.428 53.464 52.037 -0.002 0.000 0.768 104 A CB -0.827 18.277 19.000 0.174 0.000 0.790 104 A HN 0.878 nan 8.150 nan 0.000 0.478 105 N N -1.451 117.248 118.700 -0.001 0.000 2.463 105 N HA -0.029 4.711 4.740 0.000 0.000 0.181 105 N C 0.147 175.654 175.510 -0.004 0.000 1.078 105 N CA 0.881 53.942 53.050 0.019 0.000 0.902 105 N CB 0.081 38.580 38.487 0.021 0.000 0.970 105 N HN 0.171 nan 8.380 nan 0.000 0.451 106 D N -0.547 119.831 120.400 -0.038 0.000 2.656 106 D HA 0.267 4.907 4.640 0.000 0.000 0.303 106 D C -2.115 174.145 176.300 -0.066 0.000 1.199 106 D CA -2.333 51.661 54.000 -0.010 0.000 0.797 106 D CB 1.020 41.849 40.800 0.049 0.000 1.170 106 D HN -0.074 nan 8.370 nan 0.000 0.509 107 P HA -0.128 nan 4.420 nan 0.000 0.216 107 P C 1.588 178.794 177.300 -0.158 0.000 1.150 107 P CA 0.484 63.350 63.100 -0.389 0.000 0.837 107 P CB 0.502 31.625 31.700 -0.960 0.000 0.786 108 V N 0.055 119.901 119.914 -0.114 0.000 2.270 108 V HA -0.138 3.982 4.120 0.000 0.000 0.245 108 V C 2.591 178.721 176.094 0.061 0.000 1.043 108 V CA 2.564 64.814 62.300 -0.084 0.000 1.014 108 V CB -1.816 29.877 31.823 -0.216 0.000 0.645 108 V HN 0.167 nan 8.190 nan 0.000 0.447 109 G N -1.508 107.440 108.800 0.247 0.000 2.448 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 109 G C 1.517 176.445 174.900 0.046 0.000 1.135 109 G CA 0.518 45.765 45.100 0.246 0.000 0.784 109 G HN 0.456 nan 8.290 nan 0.000 0.543 110 F N 2.850 122.723 119.950 -0.128 0.000 2.095 110 F HA -0.162 4.365 4.527 0.000 0.000 0.298 110 F C 2.994 178.597 175.800 -0.329 0.000 1.104 110 F CA 2.307 60.144 58.000 -0.272 0.000 1.232 110 F CB -0.364 38.408 39.000 -0.380 0.000 0.987 110 F HN 0.201 nan 8.300 nan 0.000 0.475 111 T N -1.431 113.064 114.554 -0.098 0.000 2.995 111 T HA -0.102 4.248 4.350 0.000 0.000 0.269 111 T C 2.005 176.690 174.700 -0.024 0.000 1.091 111 T CA 1.332 63.403 62.100 -0.049 0.000 1.128 111 T CB -0.781 68.225 68.868 0.231 0.000 0.891 111 T HN 0.384 nan 8.240 nan 0.000 0.492 112 L N -0.280 120.922 121.223 -0.034 0.000 2.240 112 L HA 0.200 4.540 4.340 0.000 0.000 0.211 112 L C 3.065 179.904 176.870 -0.053 0.000 1.106 112 L CA 0.864 55.709 54.840 0.007 0.000 0.793 112 L CB -0.278 41.804 42.059 0.039 0.000 0.927 112 L HN 0.153 nan 8.230 nan 0.000 0.446 113 R N -0.845 119.553 120.500 -0.171 0.000 2.254 113 R HA 0.126 4.466 4.340 0.000 0.000 0.195 113 R C 0.242 176.393 176.300 -0.248 0.000 0.957 113 R CA 0.066 56.050 56.100 -0.194 0.000 1.024 113 R CB 0.265 30.434 30.300 -0.219 0.000 0.952 113 R HN 0.366 nan 8.270 nan 0.000 0.484 114 N N -0.009 118.458 118.700 -0.388 0.000 2.531 114 N HA 0.284 5.024 4.740 0.000 0.000 0.290 114 N C -0.862 174.711 175.510 0.104 0.000 1.257 114 N CA -0.221 52.653 53.050 -0.292 0.000 0.863 114 N CB 2.145 40.107 38.487 -0.876 0.000 1.320 114 N HN -0.243 nan 8.380 nan 0.000 0.538 115 T N 0.357 115.085 114.554 0.291 0.000 2.824 115 T HA 0.329 4.679 4.350 0.000 0.000 0.282 115 T C -0.054 174.896 174.700 0.418 0.000 0.993 115 T CA -0.502 61.803 62.100 0.340 0.000 0.967 115 T CB 1.699 70.669 68.868 0.169 0.000 0.960 115 T HN 0.073 nan 8.240 nan 0.000 0.441 116 V N 2.392 122.404 119.914 0.164 0.000 2.530 116 V HA 0.170 4.290 4.120 0.000 0.000 0.282 116 V C 0.977 177.064 176.094 -0.011 0.000 1.048 116 V CA -0.851 61.381 62.300 -0.112 0.000 0.997 116 V CB 0.956 32.587 31.823 -0.320 0.000 0.987 116 V HN 1.113 nan 8.190 nan 0.000 0.477 117 C N 5.583 124.882 119.300 -0.001 0.000 2.629 117 C HA 0.209 4.669 4.460 0.000 0.000 0.410 117 C C 2.180 177.161 174.990 -0.014 0.000 1.339 117 C CA 0.344 59.372 59.018 0.016 0.000 1.810 117 C CB 0.017 27.777 27.740 0.034 0.000 2.549 117 C HN 1.121 nan 8.230 nan 0.000 0.589 118 T N 2.956 117.507 114.554 -0.005 0.000 2.915 118 T HA -0.104 4.246 4.350 0.000 0.000 0.269 118 T C 1.474 176.167 174.700 -0.012 0.000 1.071 118 T CA 1.740 63.832 62.100 -0.013 0.000 1.132 118 T CB -0.307 68.557 68.868 -0.006 0.000 0.878 118 T HN 0.596 nan 8.240 nan 0.000 0.479 119 V N 2.001 121.913 119.914 -0.003 0.000 2.249 119 V HA -0.108 4.013 4.120 0.000 0.000 0.239 119 V C 3.246 179.337 176.094 -0.004 0.000 1.038 119 V CA 1.607 63.906 62.300 -0.001 0.000 1.005 119 V CB -0.944 30.883 31.823 0.006 0.000 0.646 119 V HN 0.866 nan 8.190 nan 0.000 0.455 120 C N 0.084 119.384 119.300 0.001 0.000 2.594 120 C HA 0.552 5.013 4.460 0.000 0.000 0.265 120 C C 2.055 177.035 174.990 -0.016 0.000 1.351 120 C CA -0.143 58.875 59.018 0.000 0.000 1.744 120 C CB -0.558 27.192 27.740 0.016 0.000 1.890 120 C HN 1.046 nan 8.230 nan 0.000 0.551 121 G N 0.698 109.476 108.800 -0.036 0.000 2.162 121 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 121 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 121 G C -0.067 174.759 174.900 -0.123 0.000 0.976 121 G CA 0.697 45.749 45.100 -0.081 0.000 0.655 121 G HN 0.617 nan 8.290 nan 0.000 0.533 122 M N -1.027 118.539 119.600 -0.058 0.000 2.573 122 M HA 0.547 5.027 4.480 0.000 0.000 0.309 122 M C 0.174 176.502 176.300 0.046 0.000 1.202 122 M CA -0.906 54.380 55.300 -0.024 0.000 0.975 122 M CB 0.958 33.606 32.600 0.079 0.000 1.600 122 M HN 0.169 nan 8.290 nan 0.000 0.479 123 W N 1.408 122.819 121.300 0.185 0.000 2.251 123 W HA 0.160 4.820 4.660 0.000 0.000 0.327 123 W C 0.179 176.837 176.519 0.232 0.000 1.361 123 W CA -0.268 57.220 57.345 0.238 0.000 1.234 123 W CB 0.061 29.748 29.460 0.379 0.000 1.212 123 W HN 0.336 nan 8.180 nan 0.000 0.557 124 K N 1.960 122.627 120.400 0.445 0.000 2.416 124 K HA 0.296 4.616 4.320 0.000 0.000 0.283 124 K C 0.928 177.659 176.600 0.218 0.000 1.037 124 K CA 1.405 57.844 56.287 0.253 0.000 0.995 124 K CB 0.333 32.939 32.500 0.177 0.000 0.938 124 K HN 0.668 nan 8.250 nan 0.000 0.475 125 G N 2.913 111.755 108.800 0.071 0.000 2.217 125 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 125 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 125 G C -0.392 174.266 174.900 -0.402 0.000 0.990 125 G CA 0.063 45.050 45.100 -0.189 0.000 0.627 125 G HN 0.532 nan 8.290 nan 0.000 0.522 126 Y N -0.368 120.049 120.300 0.195 0.000 2.513 126 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 126 Y C 1.213 177.242 175.900 0.215 0.000 1.075 126 Y CA -0.138 58.087 58.100 0.208 0.000 1.190 126 Y CB 1.176 39.802 38.460 0.275 0.000 1.111 126 Y HN 0.987 nan 8.280 nan 0.000 0.644 127 G N -0.578 108.370 108.800 0.247 0.000 2.436 127 G HA2 -0.277 3.683 3.960 0.000 0.000 0.204 127 G HA3 -0.277 3.683 3.960 0.000 0.000 0.204 127 G C 0.200 175.188 174.900 0.147 0.000 1.026 127 G CA -0.403 44.819 45.100 0.203 0.000 0.658 127 G HN 0.608 nan 8.290 nan 0.000 0.499 128 C N 2.501 121.896 119.300 0.158 0.000 2.648 128 C HA 0.624 5.084 4.460 0.000 0.000 0.419 128 C C 1.556 176.589 174.990 0.072 0.000 1.352 128 C CA 1.070 60.152 59.018 0.107 0.000 1.816 128 C CB -0.998 26.811 27.740 0.116 0.000 2.598 128 C HN 1.857 nan 8.230 nan 0.000 0.598 129 S N 0.000 115.732 115.700 0.054 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 0.038 0.000 1.107 129 S CB 0.000 63.219 63.200 0.031 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517