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_M 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 0.000 177.603 177.584 0.032 0.000 1.274 9 A CA 0.000 52.062 52.037 0.041 0.000 0.836 9 A CB 0.000 19.037 19.000 0.062 0.000 0.831 10 N N 1.220 119.931 118.700 0.018 0.000 2.166 10 N HA -0.112 4.628 4.740 0.000 0.000 0.186 10 N C 1.683 177.179 175.510 -0.024 0.000 1.019 10 N CA 1.772 54.816 53.050 -0.011 0.000 0.856 10 N CB -0.229 38.245 38.487 -0.022 0.000 0.993 10 N HN 0.439 nan 8.380 nan 0.000 0.426 11 S N 0.172 115.872 115.700 0.000 0.000 2.383 11 S HA -0.088 4.382 4.470 0.000 0.000 0.229 11 S C 1.974 176.588 174.600 0.023 0.000 1.030 11 S CA 1.299 59.506 58.200 0.013 0.000 1.002 11 S CB -0.340 62.876 63.200 0.028 0.000 0.829 11 S HN 0.429 nan 8.310 nan 0.000 0.467 12 T N 1.674 116.242 114.554 0.023 0.000 2.821 12 T HA -0.013 4.337 4.350 0.000 0.000 0.267 12 T C 1.899 176.612 174.700 0.022 0.000 1.046 12 T CA 1.036 63.157 62.100 0.036 0.000 1.139 12 T CB -0.214 68.674 68.868 0.034 0.000 0.871 12 T HN 0.211 nan 8.240 nan 0.000 0.454 13 V N 1.365 121.247 119.914 -0.054 0.000 2.323 13 V HA -0.027 4.093 4.120 0.000 0.000 0.244 13 V C 2.452 178.483 176.094 -0.106 0.000 1.041 13 V CA 1.255 63.445 62.300 -0.184 0.000 1.025 13 V CB -0.650 30.961 31.823 -0.354 0.000 0.656 13 V HN 0.406 nan 8.190 nan 0.000 0.451 14 L N 0.034 121.188 121.223 -0.116 0.000 2.083 14 L HA -0.168 4.172 4.340 0.000 0.000 0.209 14 L C 2.728 179.537 176.870 -0.102 0.000 1.083 14 L CA 1.803 56.549 54.840 -0.156 0.000 0.752 14 L CB -0.613 41.358 42.059 -0.145 0.000 0.899 14 L HN 0.377 nan 8.230 nan 0.000 0.433 15 S N -0.284 115.427 115.700 0.018 0.000 2.368 15 S HA -0.217 4.253 4.470 0.000 0.000 0.225 15 S C 1.974 176.707 174.600 0.222 0.000 1.030 15 S CA 1.164 59.453 58.200 0.147 0.000 0.999 15 S CB -0.331 62.997 63.200 0.214 0.000 0.844 15 S HN 0.422 nan 8.310 nan 0.000 0.459 16 F N 2.011 121.980 119.950 0.032 0.000 2.095 16 F HA -0.119 4.408 4.527 0.000 0.000 0.298 16 F C 2.371 178.180 175.800 0.016 0.000 1.104 16 F CA 1.425 59.451 58.000 0.044 0.000 1.232 16 F CB -1.136 37.853 39.000 -0.018 0.000 0.987 16 F HN 0.323 nan 8.300 nan 0.000 0.475 17 C N 0.681 119.784 119.300 -0.329 0.000 2.457 17 C HA 0.071 4.531 4.460 0.000 0.000 0.278 17 C C 3.173 177.930 174.990 -0.390 0.000 1.309 17 C CA 0.874 59.615 59.018 -0.460 0.000 1.735 17 C CB -1.847 25.694 27.740 -0.332 0.000 1.992 17 C HN 0.640 nan 8.230 nan 0.000 0.493 18 A N 0.066 122.647 122.820 -0.398 0.000 1.940 18 A HA -0.109 4.211 4.320 0.000 0.000 0.219 18 A C 1.610 178.777 177.584 -0.694 0.000 1.176 18 A CA 1.535 53.222 52.037 -0.584 0.000 0.631 18 A CB -0.668 17.870 19.000 -0.771 0.000 0.814 18 A HN 0.618 nan 8.150 nan 0.000 0.446 19 F N -0.344 119.539 119.950 -0.112 0.000 2.727 19 F HA 0.451 4.978 4.527 0.000 0.000 0.302 19 F C 1.400 177.138 175.800 -0.104 0.000 1.097 19 F CA -0.098 57.856 58.000 -0.077 0.000 1.330 19 F CB -0.015 38.964 39.000 -0.036 0.000 1.084 19 F HN 0.176 nan 8.300 nan 0.000 0.578 20 A N 0.674 123.431 122.820 -0.105 0.000 2.407 20 A HA 0.323 4.643 4.320 0.000 0.000 0.248 20 A C 1.570 179.110 177.584 -0.074 0.000 1.082 20 A CA 0.129 52.081 52.037 -0.141 0.000 0.785 20 A CB 0.381 19.175 19.000 -0.344 0.000 1.020 20 A HN 0.276 nan 8.150 nan 0.000 0.489 21 V N -1.160 118.733 119.914 -0.034 0.000 2.626 21 V HA 0.021 4.141 4.120 0.000 0.000 0.252 21 V C 0.499 176.582 176.094 -0.017 0.000 1.067 21 V CA 2.038 64.331 62.300 -0.012 0.000 1.081 21 V CB -0.488 31.338 31.823 0.006 0.000 0.686 21 V HN 0.766 nan 8.190 nan 0.000 0.468 22 D N 0.017 120.397 120.400 -0.033 0.000 2.375 22 D HA 0.375 5.015 4.640 0.000 0.000 0.259 22 D C -2.087 174.182 176.300 -0.053 0.000 1.235 22 D CA -2.138 51.853 54.000 -0.015 0.000 0.924 22 D CB 1.904 42.705 40.800 0.001 0.000 1.143 22 D HN 0.079 nan 8.370 nan 0.000 0.529 23 P HA -0.114 nan 4.420 nan 0.000 0.216 23 P C 1.103 178.328 177.300 -0.125 0.000 1.150 23 P CA 1.379 64.385 63.100 -0.157 0.000 0.843 23 P CB 0.385 31.971 31.700 -0.190 0.000 0.787 24 A N -0.207 122.586 122.820 -0.045 0.000 1.898 24 A HA -0.195 4.125 4.320 0.000 0.000 0.216 24 A C 2.271 179.884 177.584 0.048 0.000 1.181 24 A CA 1.674 53.715 52.037 0.007 0.000 0.620 24 A CB -1.088 17.952 19.000 0.065 0.000 0.819 24 A HN 0.130 nan 8.150 nan 0.000 0.442 25 K N -0.188 120.229 120.400 0.028 0.000 2.097 25 K HA -0.034 4.286 4.320 0.000 0.000 0.205 25 K C 2.092 178.723 176.600 0.051 0.000 1.050 25 K CA 1.124 57.432 56.287 0.035 0.000 0.938 25 K CB -0.311 32.204 32.500 0.025 0.000 0.718 25 K HN 0.335 nan 8.250 nan 0.000 0.442 26 A N 0.438 123.260 122.820 0.002 0.000 1.902 26 A HA -0.197 4.123 4.320 0.000 0.000 0.217 26 A C 2.039 179.747 177.584 0.206 0.000 1.181 26 A CA 1.324 53.356 52.037 -0.008 0.000 0.623 26 A CB -0.852 17.898 19.000 -0.415 0.000 0.818 26 A HN 0.565 nan 8.150 nan 0.000 0.443 27 Y N 0.616 120.917 120.300 0.002 0.000 2.242 27 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 27 Y C 2.297 178.293 175.900 0.160 0.000 1.137 27 Y CA 1.869 60.017 58.100 0.080 0.000 1.181 27 Y CB -0.286 38.147 38.460 -0.044 0.000 0.989 27 Y HN 0.370 nan 8.280 nan 0.000 0.527 28 K N -0.094 120.330 120.400 0.039 0.000 2.057 28 K HA -0.172 4.148 4.320 0.000 0.000 0.207 28 K C 1.470 178.060 176.600 -0.017 0.000 1.049 28 K CA 1.947 58.203 56.287 -0.052 0.000 0.931 28 K CB -0.188 32.309 32.500 -0.004 0.000 0.714 28 K HN 0.234 nan 8.250 nan 0.000 0.440 29 D N -0.305 120.141 120.400 0.078 0.000 2.183 29 D HA -0.162 4.478 4.640 0.000 0.000 0.203 29 D C 1.692 178.060 176.300 0.113 0.000 0.969 29 D CA 0.854 54.909 54.000 0.093 0.000 0.842 29 D CB -0.325 40.560 40.800 0.142 0.000 0.957 29 D HN 0.343 nan 8.370 nan 0.000 0.484 30 Y N 1.597 121.943 120.300 0.076 0.000 2.181 30 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 30 Y C 2.089 177.939 175.900 -0.083 0.000 1.146 30 Y CA 1.294 59.415 58.100 0.035 0.000 1.164 30 Y CB -0.411 38.155 38.460 0.176 0.000 0.982 30 Y HN -0.120 nan 8.280 nan 0.000 0.515 31 L N 0.047 121.148 121.223 -0.203 0.000 2.046 31 L HA -0.192 4.148 4.340 0.000 0.000 0.208 31 L C 2.832 179.550 176.870 -0.254 0.000 1.077 31 L CA 1.185 55.815 54.840 -0.350 0.000 0.747 31 L CB -1.040 40.803 42.059 -0.362 0.000 0.896 31 L HN 0.384 nan 8.230 nan 0.000 0.432 32 A N -0.719 122.004 122.820 -0.161 0.000 1.972 32 A HA -0.167 4.153 4.320 0.000 0.000 0.219 32 A C 2.349 179.855 177.584 -0.130 0.000 1.169 32 A CA 1.841 53.808 52.037 -0.116 0.000 0.635 32 A CB -0.487 18.472 19.000 -0.068 0.000 0.810 32 A HN 0.388 nan 8.150 nan 0.000 0.446 33 S N -1.522 114.083 115.700 -0.158 0.000 2.603 33 S HA 0.299 4.769 4.470 0.000 0.000 0.229 33 S C 1.437 175.912 174.600 -0.209 0.000 0.972 33 S CA 0.969 59.074 58.200 -0.160 0.000 0.935 33 S CB -0.135 62.974 63.200 -0.150 0.000 0.769 33 S HN 1.602 nan 8.310 nan 0.000 0.536 34 G N 0.880 109.527 108.800 -0.256 0.000 2.179 34 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 34 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 34 G C 0.327 175.014 174.900 -0.354 0.000 0.990 34 G CA -0.395 44.562 45.100 -0.239 0.000 0.646 34 G HN 0.810 nan 8.290 nan 0.000 0.517 35 G N -0.249 108.141 108.800 -0.684 0.000 2.484 35 G HA2 0.394 4.354 3.960 0.000 0.000 0.235 35 G HA3 0.394 4.354 3.960 0.000 0.000 0.235 35 G C 0.211 174.801 174.900 -0.516 0.000 1.282 35 G CA 0.702 45.113 45.100 -1.149 0.000 0.857 35 G HN 0.650 nan 8.290 nan 0.000 0.571 36 Q N 1.714 121.450 119.800 -0.107 0.000 2.288 36 Q HA 0.244 4.584 4.340 0.000 0.000 0.254 36 Q C -2.145 174.016 176.000 0.269 0.000 0.932 36 Q CA -1.530 54.317 55.803 0.073 0.000 0.902 36 Q CB 1.016 29.814 28.738 0.100 0.000 1.203 36 Q HN 0.237 nan 8.270 nan 0.000 0.415 37 P HA 0.007 nan 4.420 nan 0.000 0.269 37 P C -0.694 176.757 177.300 0.252 0.000 1.215 37 P CA 0.150 63.422 63.100 0.287 0.000 0.780 37 P CB 0.452 32.247 31.700 0.157 0.000 0.898 38 I N 1.151 121.870 120.570 0.249 0.000 2.710 38 I HA 0.051 4.221 4.170 0.000 0.000 0.286 38 I C 1.440 177.569 176.117 0.021 0.000 1.181 38 I CA 0.713 62.044 61.300 0.051 0.000 1.430 38 I CB 0.193 38.107 38.000 -0.144 0.000 1.367 38 I HN 0.455 nan 8.210 nan 0.000 0.577 39 T N 1.154 115.718 114.554 0.016 0.000 2.819 39 T HA 0.391 4.741 4.350 0.000 0.000 0.271 39 T C 0.513 175.219 174.700 0.010 0.000 0.986 39 T CA -0.702 61.411 62.100 0.022 0.000 0.989 39 T CB 1.130 70.023 68.868 0.041 0.000 1.396 39 T HN 0.605 nan 8.240 nan 0.000 0.597 40 N N -1.123 117.599 118.700 0.036 0.000 2.776 40 N HA -0.142 4.598 4.740 0.000 0.000 0.250 40 N C -0.488 175.051 175.510 0.049 0.000 1.112 40 N CA 0.420 53.494 53.050 0.041 0.000 0.733 40 N CB -2.397 36.103 38.487 0.022 0.000 1.097 40 N HN 0.756 nan 8.380 nan 0.000 0.558 41 C N 0.767 120.109 119.300 0.070 0.000 2.593 41 C HA 0.444 4.904 4.460 0.000 0.000 0.409 41 C C 1.587 176.730 174.990 0.255 0.000 1.304 41 C CA -1.175 57.904 59.018 0.102 0.000 2.007 41 C CB 0.413 28.129 27.740 -0.040 0.000 2.614 41 C HN 0.258 nan 8.230 nan 0.000 0.585 42 V N 2.640 122.687 119.914 0.222 0.000 2.488 42 V HA 0.379 4.499 4.120 0.000 0.000 0.277 42 V C -0.082 176.122 176.094 0.183 0.000 1.046 42 V CA -0.244 62.160 62.300 0.174 0.000 0.986 42 V CB 0.241 32.129 31.823 0.109 0.000 0.989 42 V HN 0.844 nan 8.190 nan 0.000 0.475 43 K N 5.884 126.291 120.400 0.013 0.000 2.143 43 K HA 0.560 4.880 4.320 0.000 0.000 0.272 43 K C -0.446 176.074 176.600 -0.134 0.000 1.001 43 K CA -0.746 55.402 56.287 -0.231 0.000 0.915 43 K CB 1.294 33.613 32.500 -0.301 0.000 1.047 43 K HN 0.636 nan 8.250 nan 0.000 0.458 44 M N 2.775 122.271 119.600 -0.173 0.000 2.277 44 M HA 0.224 4.704 4.480 0.000 0.000 0.350 44 M C -0.384 175.823 176.300 -0.155 0.000 1.180 44 M CA -1.110 54.117 55.300 -0.122 0.000 1.103 44 M CB 0.508 33.028 32.600 -0.133 0.000 1.577 44 M HN 0.390 nan 8.290 nan 0.000 0.459 45 L N 3.509 124.656 121.223 -0.126 0.000 2.288 45 L HA 0.339 4.679 4.340 0.000 0.000 0.283 45 L C -0.831 175.953 176.870 -0.143 0.000 1.072 45 L CA -0.056 54.712 54.840 -0.120 0.000 0.862 45 L CB 0.247 42.256 42.059 -0.084 0.000 1.245 45 L HN 0.748 nan 8.230 nan 0.000 0.432 46 C N 3.143 122.341 119.300 -0.169 0.000 2.653 46 C HA 0.147 4.607 4.460 0.000 0.000 0.421 46 C C 1.931 176.819 174.990 -0.169 0.000 1.334 46 C CA -0.171 58.716 59.018 -0.218 0.000 1.885 46 C CB 0.212 27.814 27.740 -0.230 0.000 2.645 46 C HN 0.927 nan 8.230 nan 0.000 0.601 47 T N 1.486 115.930 114.554 -0.184 0.000 3.057 47 T HA 0.055 4.405 4.350 0.000 0.000 0.254 47 T C 0.480 175.191 174.700 0.019 0.000 1.094 47 T CA 0.972 63.038 62.100 -0.056 0.000 1.088 47 T CB -0.258 68.616 68.868 0.011 0.000 0.934 47 T HN 0.904 nan 8.240 nan 0.000 0.497 48 H N -0.595 118.446 119.070 -0.047 0.000 3.014 48 H HA 0.427 4.983 4.556 0.000 0.000 0.337 48 H C -0.960 174.346 175.328 -0.038 0.000 1.320 48 H CA -0.915 55.110 56.048 -0.037 0.000 1.128 48 H CB 0.669 30.412 29.762 -0.032 0.000 1.862 48 H HN 0.067 nan 8.280 nan 0.000 0.536 49 T N -0.669 113.929 114.554 0.073 0.000 2.913 49 T HA 0.625 4.975 4.350 0.000 0.000 0.287 49 T C 0.670 175.444 174.700 0.123 0.000 1.008 49 T CA 0.045 62.155 62.100 0.017 0.000 1.067 49 T CB 1.732 70.616 68.868 0.026 0.000 0.996 49 T HN 0.847 nan 8.240 nan 0.000 0.513 50 G N 0.121 108.953 108.800 0.054 0.000 3.252 50 G HA2 0.465 4.425 3.960 0.000 0.000 0.181 50 G HA3 0.465 4.425 3.960 0.000 0.000 0.181 50 G C 1.063 175.999 174.900 0.060 0.000 1.187 50 G CA -0.015 45.143 45.100 0.096 0.000 0.886 50 G HN 0.909 nan 8.290 nan 0.000 0.615 51 T N -2.724 111.862 114.554 0.053 0.000 3.007 51 T HA 0.238 4.588 4.350 0.000 0.000 0.270 51 T C 1.990 176.712 174.700 0.036 0.000 1.107 51 T CA 1.403 63.526 62.100 0.039 0.000 1.118 51 T CB -0.374 68.513 68.868 0.031 0.000 0.889 51 T HN 2.274 nan 8.240 nan 0.000 0.506 52 G N 0.762 109.585 108.800 0.038 0.000 2.184 52 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 52 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 52 G C 0.025 174.950 174.900 0.041 0.000 0.975 52 G CA 0.206 45.336 45.100 0.049 0.000 0.642 52 G HN 0.685 nan 8.290 nan 0.000 0.536 53 Q N -0.444 119.364 119.800 0.014 0.000 2.432 53 Q HA 0.478 4.818 4.340 0.000 0.000 0.264 53 Q C 1.772 177.733 176.000 -0.066 0.000 1.035 53 Q CA 0.431 56.212 55.803 -0.036 0.000 0.908 53 Q CB 0.839 29.558 28.738 -0.033 0.000 1.280 53 Q HN 0.546 nan 8.270 nan 0.000 0.455 54 A N 2.952 125.629 122.820 -0.239 0.000 1.873 54 A HA -0.028 4.292 4.320 0.000 0.000 0.215 54 A C 0.940 178.447 177.584 -0.128 0.000 1.186 54 A CA 1.104 52.908 52.037 -0.388 0.000 0.616 54 A CB 0.200 18.378 19.000 -1.370 0.000 0.823 54 A HN 0.660 nan 8.150 nan 0.000 0.442 55 I N 0.650 121.138 120.570 -0.137 0.000 2.468 55 I HA 0.338 4.508 4.170 0.000 0.000 0.284 55 I C -0.456 175.664 176.117 0.005 0.000 1.038 55 I CA -0.316 60.972 61.300 -0.021 0.000 1.083 55 I CB 2.242 40.210 38.000 -0.054 0.000 1.223 55 I HN 0.266 nan 8.210 nan 0.000 0.443 56 T N 1.238 115.838 114.554 0.076 0.000 2.887 56 T HA 0.362 4.712 4.350 0.000 0.000 0.292 56 T C 0.809 175.607 174.700 0.162 0.000 1.087 56 T CA -0.654 61.502 62.100 0.093 0.000 1.009 56 T CB 1.912 70.837 68.868 0.096 0.000 1.203 56 T HN 0.285 nan 8.240 nan 0.000 0.518 57 V N -1.522 118.478 119.914 0.143 0.000 3.380 57 V HA 0.292 4.412 4.120 0.000 0.000 0.268 57 V C 0.745 177.033 176.094 0.324 0.000 1.168 57 V CA 1.007 63.415 62.300 0.180 0.000 1.156 57 V CB -1.779 30.105 31.823 0.102 0.000 0.785 57 V HN 1.262 nan 8.190 nan 0.000 0.487 58 T N -3.902 110.807 114.554 0.259 0.000 2.868 58 T HA 0.590 4.940 4.350 0.000 0.000 0.306 58 T C -3.415 171.219 174.700 -0.109 0.000 1.224 58 T CA -2.031 60.082 62.100 0.022 0.000 1.012 58 T CB 1.762 70.613 68.868 -0.027 0.000 1.221 58 T HN 0.011 nan 8.240 nan 0.000 0.499 59 P HA 0.219 nan 4.420 nan 0.000 0.262 59 P C 0.055 177.261 177.300 -0.156 0.000 1.182 59 P CA 0.185 63.104 63.100 -0.301 0.000 0.761 59 P CB 0.280 31.722 31.700 -0.429 0.000 0.795 60 E N 1.382 121.546 120.200 -0.059 0.000 2.810 60 E HA 0.166 4.516 4.350 0.000 0.000 0.214 60 E C 0.081 176.671 176.600 -0.016 0.000 0.980 60 E CA -0.367 56.017 56.400 -0.026 0.000 1.159 60 E CB 0.669 30.383 29.700 0.024 0.000 1.047 60 E HN 0.411 nan 8.360 nan 0.000 0.484 61 A N 2.503 125.299 122.820 -0.040 0.000 2.567 61 A HA 0.107 4.427 4.320 0.000 0.000 0.240 61 A C 0.704 178.278 177.584 -0.017 0.000 1.053 61 A CA -0.076 51.949 52.037 -0.020 0.000 0.755 61 A CB -0.151 18.817 19.000 -0.052 0.000 0.978 61 A HN 0.274 nan 8.150 nan 0.000 0.507 62 N N 2.265 120.972 118.700 0.012 0.000 2.514 62 N HA 0.249 4.989 4.740 0.000 0.000 0.299 62 N C 0.840 176.354 175.510 0.007 0.000 1.292 62 N CA -0.572 52.488 53.050 0.017 0.000 0.963 62 N CB -0.014 38.495 38.487 0.036 0.000 1.124 62 N HN 0.406 nan 8.380 nan 0.000 0.580 63 M N -0.665 118.943 119.600 0.012 0.000 2.358 63 M HA -0.042 4.438 4.480 0.000 0.000 0.264 63 M C -0.205 176.099 176.300 0.007 0.000 1.064 63 M CA 1.279 56.582 55.300 0.006 0.000 1.093 63 M CB -0.901 31.706 32.600 0.011 0.000 1.401 63 M HN 0.520 nan 8.290 nan 0.000 0.440 64 D N 0.466 120.877 120.400 0.019 0.000 2.463 64 D HA 0.203 4.843 4.640 0.000 0.000 0.224 64 D C 0.180 176.487 176.300 0.011 0.000 1.174 64 D CA 0.171 54.184 54.000 0.022 0.000 0.829 64 D CB 0.508 41.335 40.800 0.044 0.000 0.993 64 D HN 0.417 nan 8.370 nan 0.000 0.497 65 Q N -0.135 119.665 119.800 0.000 0.000 2.528 65 Q HA 0.438 4.778 4.340 0.000 0.000 0.289 65 Q C -0.558 175.423 176.000 -0.032 0.000 1.091 65 Q CA -0.862 54.935 55.803 -0.010 0.000 0.797 65 Q CB 2.414 31.169 28.738 0.027 0.000 1.466 65 Q HN -0.170 nan 8.270 nan 0.000 0.436 66 E N 0.796 120.982 120.200 -0.023 0.000 2.191 66 E HA 0.364 4.714 4.350 0.000 0.000 0.263 66 E C -1.301 175.232 176.600 -0.112 0.000 0.881 66 E CA -0.323 56.007 56.400 -0.118 0.000 0.757 66 E CB 2.245 31.889 29.700 -0.094 0.000 1.147 66 E HN 0.415 nan 8.360 nan 0.000 0.414 67 S N 2.707 118.280 115.700 -0.212 0.000 2.537 67 S HA 0.561 5.031 4.470 0.000 0.000 0.275 67 S C -0.537 173.896 174.600 -0.278 0.000 1.272 67 S CA -0.268 57.876 58.200 -0.093 0.000 1.050 67 S CB 0.222 63.370 63.200 -0.088 0.000 0.961 67 S HN 0.256 nan 8.310 nan 0.000 0.496 68 F N 0.237 120.242 119.950 0.092 0.000 2.603 68 F HA 0.566 5.093 4.527 0.000 0.000 0.317 68 F C 0.876 176.765 175.800 0.149 0.000 1.066 68 F CA -0.922 57.131 58.000 0.088 0.000 0.941 68 F CB 1.269 40.299 39.000 0.049 0.000 1.291 68 F HN 0.611 nan 8.300 nan 0.000 0.472 69 G N 0.351 109.341 108.800 0.317 0.000 2.378 69 G HA2 0.385 4.345 3.960 0.000 0.000 0.255 69 G HA3 0.385 4.345 3.960 0.000 0.000 0.255 69 G C 0.848 175.801 174.900 0.088 0.000 1.270 69 G CA -0.002 45.201 45.100 0.172 0.000 0.876 69 G HN 0.952 nan 8.290 nan 0.000 0.521 70 G N 2.086 110.859 108.800 -0.046 0.000 2.459 70 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 70 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 70 G C 2.029 176.915 174.900 -0.023 0.000 1.183 70 G CA 1.599 46.684 45.100 -0.025 0.000 0.776 70 G HN 0.982 nan 8.290 nan 0.000 0.552 71 A N 0.286 123.072 122.820 -0.056 0.000 1.978 71 A HA -0.013 4.307 4.320 0.000 0.000 0.220 71 A C 2.619 180.169 177.584 -0.057 0.000 1.170 71 A CA 2.231 54.235 52.037 -0.056 0.000 0.636 71 A CB -0.692 18.266 19.000 -0.070 0.000 0.810 71 A HN 0.347 nan 8.150 nan 0.000 0.448 72 S N -1.332 114.350 115.700 -0.029 0.000 2.383 72 S HA -0.178 4.292 4.470 0.000 0.000 0.229 72 S C 1.503 176.056 174.600 -0.077 0.000 1.030 72 S CA 1.544 59.728 58.200 -0.027 0.000 1.002 72 S CB -0.478 62.754 63.200 0.053 0.000 0.829 72 S HN 0.732 nan 8.310 nan 0.000 0.467 73 C N 0.404 119.659 119.300 -0.074 0.000 2.754 73 C HA 0.441 4.901 4.460 0.000 0.000 0.276 73 C C 1.087 176.010 174.990 -0.112 0.000 1.264 73 C CA -1.505 57.436 59.018 -0.127 0.000 1.700 73 C CB -1.847 25.821 27.740 -0.121 0.000 1.885 73 C HN 0.613 nan 8.230 nan 0.000 0.607 74 C N 1.871 121.113 119.300 -0.097 0.000 2.303 74 C HA 0.419 4.879 4.460 0.000 0.000 0.341 74 C C 1.766 176.609 174.990 -0.245 0.000 1.244 74 C CA -0.516 58.451 59.018 -0.085 0.000 1.765 74 C CB -1.098 26.661 27.740 0.033 0.000 2.379 74 C HN 0.655 nan 8.230 nan 0.000 0.530 75 L N 6.174 127.157 121.223 -0.401 0.000 2.042 75 L HA -0.045 4.295 4.340 0.000 0.000 0.210 75 L C 1.683 178.129 176.870 -0.706 0.000 1.076 75 L CA 2.226 56.688 54.840 -0.629 0.000 0.749 75 L CB -0.842 40.738 42.059 -0.799 0.000 0.893 75 L HN 0.875 nan 8.230 nan 0.000 0.432 76 Y N -1.944 118.132 120.300 -0.372 0.000 2.242 76 Y HA -0.208 4.342 4.550 0.000 0.000 0.291 76 Y C 2.725 178.333 175.900 -0.486 0.000 1.137 76 Y CA 1.338 59.111 58.100 -0.546 0.000 1.181 76 Y CB -1.205 36.644 38.460 -1.019 0.000 0.989 76 Y HN 0.235 nan 8.280 nan 0.000 0.527 77 C N -0.128 119.033 119.300 -0.231 0.000 2.446 77 C HA -0.108 4.352 4.460 0.000 0.000 0.277 77 C C 2.704 177.441 174.990 -0.422 0.000 1.275 77 C CA 0.679 59.576 59.018 -0.202 0.000 1.727 77 C CB -0.715 26.969 27.740 -0.092 0.000 2.010 77 C HN 0.452 nan 8.230 nan 0.000 0.486 78 R N -0.158 120.105 120.500 -0.394 0.000 2.148 78 R HA -0.059 4.281 4.340 0.000 0.000 0.227 78 R C 1.783 177.788 176.300 -0.493 0.000 1.103 78 R CA 1.048 56.890 56.100 -0.430 0.000 0.983 78 R CB -0.874 29.229 30.300 -0.328 0.000 0.874 78 R HN 0.518 nan 8.270 nan 0.000 0.451 79 C N -0.664 118.365 119.300 -0.451 0.000 2.696 79 C HA 0.140 4.600 4.460 0.000 0.000 0.264 79 C C 0.424 175.276 174.990 -0.229 0.000 1.288 79 C CA -0.372 58.441 59.018 -0.341 0.000 1.717 79 C CB -1.004 26.514 27.740 -0.370 0.000 1.893 79 C HN 0.565 nan 8.230 nan 0.000 0.577 80 H N 0.136 119.109 119.070 -0.161 0.000 2.862 80 H HA -0.165 4.391 4.556 0.000 0.000 0.290 80 H C 0.102 175.365 175.328 -0.107 0.000 1.211 80 H CA 1.464 57.447 56.048 -0.110 0.000 1.140 80 H CB -2.077 27.634 29.762 -0.085 0.000 1.341 80 H HN 0.629 nan 8.280 nan 0.000 0.392 81 I N -2.600 117.920 120.570 -0.083 0.000 2.982 81 I HA 0.501 4.671 4.170 0.000 0.000 0.312 81 I C 0.472 176.565 176.117 -0.040 0.000 1.041 81 I CA -1.142 60.120 61.300 -0.063 0.000 1.053 81 I CB 1.468 39.400 38.000 -0.115 0.000 1.248 81 I HN -0.308 nan 8.210 nan 0.000 0.471 82 D N 1.048 121.451 120.400 0.005 0.000 2.368 82 D HA 0.185 4.825 4.640 0.000 0.000 0.240 82 D C -0.350 175.901 176.300 -0.081 0.000 1.169 82 D CA 0.392 54.427 54.000 0.057 0.000 0.906 82 D CB 0.375 41.220 40.800 0.074 0.000 1.187 82 D HN 0.504 nan 8.370 nan 0.000 0.435 83 H N 0.042 119.040 119.070 -0.119 0.000 2.495 83 H HA 0.288 4.844 4.556 0.000 0.000 0.350 83 H C -1.145 173.971 175.328 -0.353 0.000 1.202 83 H CA -1.103 54.718 56.048 -0.377 0.000 1.322 83 H CB 0.761 30.374 29.762 -0.248 0.000 1.544 83 H HN 0.254 nan 8.280 nan 0.000 0.565 84 P HA 0.087 nan 4.420 nan 0.000 0.289 84 P C -0.321 176.888 177.300 -0.151 0.000 1.239 84 P CA -0.030 62.923 63.100 -0.245 0.000 0.915 84 P CB 1.117 32.633 31.700 -0.307 0.000 1.400 90 C N 2.375 121.494 119.300 -0.302 0.000 2.345 90 C HA 0.366 4.826 4.460 0.000 0.000 0.323 90 C C 0.487 175.414 174.990 -0.106 0.000 1.276 90 C CA -0.353 58.446 59.018 -0.365 0.000 1.543 90 C CB 0.371 27.737 27.740 -0.623 0.000 2.211 90 C HN 0.682 nan 8.230 nan 0.000 0.493 91 D N 3.625 124.007 120.400 -0.031 0.000 2.363 91 D HA -0.063 4.577 4.640 0.000 0.000 0.220 91 D C 1.284 177.583 176.300 -0.002 0.000 0.994 91 D CA 0.685 54.682 54.000 -0.006 0.000 0.890 91 D CB -0.029 40.779 40.800 0.014 0.000 0.906 91 D HN 0.668 nan 8.370 nan 0.000 0.530 92 L N -0.664 120.560 121.223 0.002 0.000 2.388 92 L HA 0.133 4.473 4.340 0.000 0.000 0.209 92 L C 1.374 178.209 176.870 -0.057 0.000 1.061 92 L CA -0.281 54.561 54.840 0.003 0.000 0.834 92 L CB -0.135 41.955 42.059 0.051 0.000 1.029 92 L HN -0.159 nan 8.230 nan 0.000 0.473 93 K N 0.962 121.314 120.400 -0.080 0.000 2.511 93 K HA 0.076 4.396 4.320 0.000 0.000 0.280 93 K C 1.029 177.559 176.600 -0.117 0.000 1.008 93 K CA 0.997 57.217 56.287 -0.112 0.000 1.050 93 K CB 0.263 32.665 32.500 -0.162 0.000 0.889 93 K HN 0.282 nan 8.250 nan 0.000 0.484 94 G N 2.908 111.617 108.800 -0.152 0.000 2.179 94 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 94 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 94 G C -0.047 174.678 174.900 -0.291 0.000 0.977 94 G CA 0.704 45.701 45.100 -0.172 0.000 0.641 94 G HN 0.608 nan 8.290 nan 0.000 0.533 95 K N -1.347 118.849 120.400 -0.340 0.000 2.307 95 K HA 0.721 5.041 4.320 0.000 0.000 0.239 95 K C -0.927 175.256 176.600 -0.694 0.000 1.083 95 K CA -0.920 55.134 56.287 -0.389 0.000 0.913 95 K CB 1.114 33.543 32.500 -0.119 0.000 1.322 95 K HN 0.091 nan 8.250 nan 0.000 0.514 96 Y N -0.204 120.126 120.300 0.050 0.000 2.446 96 Y HA 0.361 4.911 4.550 0.000 0.000 0.345 96 Y C -0.512 175.448 175.900 0.100 0.000 0.984 96 Y CA -1.085 57.057 58.100 0.070 0.000 1.058 96 Y CB 1.899 40.384 38.460 0.042 0.000 1.220 96 Y HN 0.028 nan 8.280 nan 0.000 0.455 97 V N 2.944 123.025 119.914 0.278 0.000 2.417 97 V HA 0.363 4.483 4.120 0.000 0.000 0.291 97 V C -0.736 175.562 176.094 0.339 0.000 1.024 97 V CA -0.994 61.485 62.300 0.298 0.000 0.861 97 V CB 1.354 33.359 31.823 0.303 0.000 0.985 97 V HN 0.631 nan 8.190 nan 0.000 0.436 98 Q N 4.128 124.119 119.800 0.318 0.000 2.360 98 Q HA 0.579 4.919 4.340 0.000 0.000 0.254 98 Q C -0.690 175.501 176.000 0.318 0.000 0.975 98 Q CA 0.232 56.194 55.803 0.266 0.000 0.912 98 Q CB 1.354 30.205 28.738 0.187 0.000 1.212 98 Q HN 0.667 nan 8.270 nan 0.000 0.452 99 I N 4.756 125.405 120.570 0.132 0.000 2.359 99 I HA 0.347 4.517 4.170 0.000 0.000 0.294 99 I C -2.124 173.786 176.117 -0.345 0.000 0.987 99 I CA -2.629 58.504 61.300 -0.279 0.000 1.225 99 I CB 1.859 39.706 38.000 -0.255 0.000 1.366 99 I HN 0.341 nan 8.210 nan 0.000 0.466 100 P HA -0.012 nan 4.420 nan 0.000 0.261 100 P C 0.619 177.758 177.300 -0.269 0.000 1.183 100 P CA 0.314 63.188 63.100 -0.377 0.000 0.761 100 P CB 0.432 31.771 31.700 -0.602 0.000 0.785 101 T N 0.749 115.241 114.554 -0.104 0.000 2.822 101 T HA -0.193 4.157 4.350 0.000 0.000 0.270 101 T C 1.668 176.341 174.700 -0.045 0.000 1.064 101 T CA 2.212 64.280 62.100 -0.054 0.000 1.131 101 T CB -0.987 67.869 68.868 -0.020 0.000 0.858 101 T HN 0.556 nan 8.240 nan 0.000 0.483 102 T N -0.751 113.783 114.554 -0.033 0.000 2.929 102 T HA -0.079 4.271 4.350 0.000 0.000 0.271 102 T C 1.760 176.450 174.700 -0.018 0.000 1.085 102 T CA 0.854 62.956 62.100 0.003 0.000 1.125 102 T CB -0.818 68.087 68.868 0.062 0.000 0.874 102 T HN 0.489 nan 8.240 nan 0.000 0.494 103 C N 1.468 120.700 119.300 -0.113 0.000 2.884 103 C HA 0.752 5.212 4.460 0.000 0.000 0.287 103 C C 2.587 177.492 174.990 -0.142 0.000 1.310 103 C CA -0.740 58.208 59.018 -0.117 0.000 1.725 103 C CB -1.360 26.263 27.740 -0.194 0.000 2.060 103 C HN 0.691 nan 8.230 nan 0.000 0.618 104 A N 2.117 124.889 122.820 -0.080 0.000 2.248 104 A HA -0.148 4.172 4.320 0.000 0.000 0.210 104 A C 1.744 179.356 177.584 0.046 0.000 1.174 104 A CA 1.519 53.573 52.037 0.027 0.000 0.750 104 A CB -0.750 18.348 19.000 0.163 0.000 0.780 104 A HN 0.881 nan 8.150 nan 0.000 0.478 105 N N -1.478 117.229 118.700 0.012 0.000 2.446 105 N HA -0.020 4.720 4.740 0.000 0.000 0.179 105 N C 0.153 175.665 175.510 0.003 0.000 1.054 105 N CA 0.875 53.939 53.050 0.024 0.000 0.905 105 N CB 0.088 38.589 38.487 0.024 0.000 0.973 105 N HN 0.177 nan 8.380 nan 0.000 0.448 106 D N -0.579 119.806 120.400 -0.025 0.000 2.552 106 D HA 0.266 4.906 4.640 0.000 0.000 0.285 106 D C -2.167 174.101 176.300 -0.053 0.000 1.206 106 D CA -2.297 51.705 54.000 0.003 0.000 0.826 106 D CB 1.088 41.925 40.800 0.061 0.000 1.179 106 D HN -0.074 nan 8.370 nan 0.000 0.508 107 P HA -0.095 nan 4.420 nan 0.000 0.218 107 P C 1.609 178.807 177.300 -0.170 0.000 1.149 107 P CA 0.384 63.267 63.100 -0.362 0.000 0.817 107 P CB 0.548 31.698 31.700 -0.917 0.000 0.785 108 V N 0.193 120.022 119.914 -0.142 0.000 2.261 108 V HA -0.157 3.963 4.120 0.000 0.000 0.246 108 V C 2.588 178.684 176.094 0.003 0.000 1.047 108 V CA 2.587 64.807 62.300 -0.134 0.000 1.015 108 V CB -1.849 29.801 31.823 -0.289 0.000 0.642 108 V HN 0.168 nan 8.190 nan 0.000 0.446 109 G N -1.451 107.480 108.800 0.219 0.000 2.448 109 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 109 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 109 G C 1.523 176.444 174.900 0.035 0.000 1.135 109 G CA 0.586 45.838 45.100 0.253 0.000 0.784 109 G HN 0.468 nan 8.290 nan 0.000 0.543 110 F N 2.728 122.606 119.950 -0.120 0.000 2.134 110 F HA -0.146 4.381 4.527 0.000 0.000 0.299 110 F C 2.960 178.573 175.800 -0.312 0.000 1.097 110 F CA 2.259 60.105 58.000 -0.257 0.000 1.264 110 F CB -0.335 38.433 39.000 -0.387 0.000 1.001 110 F HN 0.196 nan 8.300 nan 0.000 0.479 111 T N -1.524 112.940 114.554 -0.150 0.000 3.055 111 T HA -0.071 4.279 4.350 0.000 0.000 0.265 111 T C 2.001 176.671 174.700 -0.051 0.000 1.111 111 T CA 1.197 63.243 62.100 -0.090 0.000 1.118 111 T CB -0.723 68.259 68.868 0.190 0.000 0.909 111 T HN 0.388 nan 8.240 nan 0.000 0.501 112 L N -0.185 121.000 121.223 -0.064 0.000 2.179 112 L HA 0.191 4.531 4.340 0.000 0.000 0.208 112 L C 3.075 179.911 176.870 -0.056 0.000 1.096 112 L CA 0.959 55.794 54.840 -0.009 0.000 0.779 112 L CB -0.265 41.809 42.059 0.025 0.000 0.922 112 L HN 0.166 nan 8.230 nan 0.000 0.443 113 R N -0.790 119.606 120.500 -0.172 0.000 2.280 113 R HA 0.125 4.465 4.340 0.000 0.000 0.195 113 R C 0.224 176.380 176.300 -0.239 0.000 0.935 113 R CA 0.060 56.047 56.100 -0.188 0.000 1.033 113 R CB 0.191 30.364 30.300 -0.211 0.000 0.964 113 R HN 0.388 nan 8.270 nan 0.000 0.489 114 N N 0.051 118.535 118.700 -0.360 0.000 2.531 114 N HA 0.307 5.047 4.740 0.000 0.000 0.290 114 N C -0.900 174.694 175.510 0.139 0.000 1.257 114 N CA -0.275 52.626 53.050 -0.249 0.000 0.863 114 N CB 2.281 40.272 38.487 -0.827 0.000 1.320 114 N HN -0.236 nan 8.380 nan 0.000 0.538 115 T N 0.319 115.066 114.554 0.321 0.000 2.861 115 T HA 0.328 4.678 4.350 0.000 0.000 0.287 115 T C -0.133 174.784 174.700 0.362 0.000 1.003 115 T CA -0.515 61.778 62.100 0.322 0.000 0.977 115 T CB 1.811 70.782 68.868 0.171 0.000 0.996 115 T HN 0.082 nan 8.240 nan 0.000 0.448 116 V N 2.223 122.199 119.914 0.103 0.000 2.498 116 V HA 0.182 4.302 4.120 0.000 0.000 0.279 116 V C 0.985 177.056 176.094 -0.038 0.000 1.048 116 V CA -0.915 61.292 62.300 -0.154 0.000 0.967 116 V CB 0.969 32.574 31.823 -0.363 0.000 0.988 116 V HN 1.138 nan 8.190 nan 0.000 0.473 117 C N 5.725 125.012 119.300 -0.020 0.000 2.648 117 C HA 0.149 4.609 4.460 0.000 0.000 0.415 117 C C 2.249 177.226 174.990 -0.022 0.000 1.366 117 C CA 0.430 59.452 59.018 0.006 0.000 1.756 117 C CB -0.144 27.612 27.740 0.027 0.000 2.549 117 C HN 1.134 nan 8.230 nan 0.000 0.597 118 T N 2.936 117.485 114.554 -0.008 0.000 2.915 118 T HA -0.109 4.241 4.350 0.000 0.000 0.269 118 T C 1.441 176.134 174.700 -0.011 0.000 1.071 118 T CA 1.816 63.908 62.100 -0.013 0.000 1.132 118 T CB -0.211 68.655 68.868 -0.004 0.000 0.878 118 T HN 0.594 nan 8.240 nan 0.000 0.479 119 V N 1.590 121.502 119.914 -0.003 0.000 2.283 119 V HA -0.053 4.067 4.120 0.000 0.000 0.239 119 V C 3.184 179.275 176.094 -0.005 0.000 1.035 119 V CA 1.483 63.782 62.300 -0.001 0.000 1.018 119 V CB -0.492 31.335 31.823 0.007 0.000 0.658 119 V HN 0.883 nan 8.190 nan 0.000 0.459 120 C N -0.022 119.277 119.300 -0.002 0.000 2.673 120 C HA 0.557 5.017 4.460 0.000 0.000 0.264 120 C C 2.008 176.985 174.990 -0.022 0.000 1.304 120 C CA -0.087 58.929 59.018 -0.003 0.000 1.727 120 C CB -0.461 27.287 27.740 0.013 0.000 1.932 120 C HN 0.977 nan 8.230 nan 0.000 0.563 121 G N 0.804 109.576 108.800 -0.047 0.000 2.159 121 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 121 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 121 G C -0.066 174.743 174.900 -0.152 0.000 0.977 121 G CA 0.794 45.837 45.100 -0.095 0.000 0.652 121 G HN 0.618 nan 8.290 nan 0.000 0.531 122 M N -1.354 118.189 119.600 -0.095 0.000 2.679 122 M HA 0.615 5.095 4.480 0.000 0.000 0.287 122 M C 0.007 176.275 176.300 -0.053 0.000 1.202 122 M CA -0.988 54.260 55.300 -0.088 0.000 0.911 122 M CB 0.955 33.587 32.600 0.053 0.000 1.556 122 M HN 0.144 nan 8.290 nan 0.000 0.511 123 W N 1.187 122.591 121.300 0.172 0.000 2.266 123 W HA 0.283 4.943 4.660 0.000 0.000 0.317 123 W C 0.023 176.699 176.519 0.262 0.000 1.310 123 W CA -0.290 57.198 57.345 0.238 0.000 1.207 123 W CB 0.119 29.783 29.460 0.339 0.000 1.199 123 W HN 0.300 nan 8.180 nan 0.000 0.544 124 K N 1.688 122.360 120.400 0.453 0.000 2.451 124 K HA 0.299 4.619 4.320 0.000 0.000 0.280 124 K C 0.979 177.756 176.600 0.296 0.000 1.020 124 K CA 1.449 57.907 56.287 0.285 0.000 1.008 124 K CB 0.352 32.971 32.500 0.198 0.000 0.917 124 K HN 0.689 nan 8.250 nan 0.000 0.478 125 G N 2.213 111.097 108.800 0.139 0.000 2.176 125 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 125 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 125 G C -0.695 174.050 174.900 -0.258 0.000 0.979 125 G CA 0.146 45.201 45.100 -0.074 0.000 0.641 125 G HN 0.496 nan 8.290 nan 0.000 0.530 126 Y N -1.307 119.106 120.300 0.189 0.000 2.362 126 Y HA 0.478 5.028 4.550 0.000 0.000 0.326 126 Y C 1.277 177.294 175.900 0.195 0.000 1.083 126 Y CA -0.227 57.989 58.100 0.192 0.000 1.073 126 Y CB 1.657 40.273 38.460 0.259 0.000 1.211 126 Y HN 1.061 nan 8.280 nan 0.000 0.433 127 G N 0.551 109.511 108.800 0.268 0.000 2.494 127 G HA2 -0.410 3.550 3.960 0.000 0.000 0.252 127 G HA3 -0.410 3.550 3.960 0.000 0.000 0.252 127 G C 0.577 175.567 174.900 0.150 0.000 1.025 127 G CA 0.348 45.566 45.100 0.197 0.000 0.638 127 G HN 0.889 nan 8.290 nan 0.000 0.544 128 C N 1.798 121.199 119.300 0.168 0.000 2.629 128 C HA 0.618 5.078 4.460 0.000 0.000 0.410 128 C C 1.508 176.546 174.990 0.079 0.000 1.339 128 C CA 0.787 59.874 59.018 0.115 0.000 1.810 128 C CB -1.038 26.779 27.740 0.128 0.000 2.549 128 C HN 1.647 nan 8.230 nan 0.000 0.589 129 S N 0.000 115.735 115.700 0.058 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.225 58.200 0.042 0.000 1.107 129 S CB 0.000 63.222 63.200 0.036 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517