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 1xd7_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRLAVAIHIL SLISMDEKTS SEIIADSVNT NPVVVRRMIS LLKKADILTS DATA SEQUENCE RAGVPGASLK KDPADISLLE VYRAVQKXXX XXXXXXXXNP KCPVGKKIQN DATA SEQUENCE ALDETFESVQ RAMENELASK SLKDVMN 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.632 174.600 0.054 0.000 1.055 6 S CA 0.000 58.232 58.200 0.053 0.000 1.107 6 S CB 0.000 63.239 63.200 0.065 0.000 0.593 7 R N 0.904 121.433 120.500 0.049 0.000 2.275 7 R HA 0.226 4.565 4.340 -0.002 0.000 0.199 7 R C 1.768 178.100 176.300 0.054 0.000 0.989 7 R CA 0.330 56.452 56.100 0.037 0.000 1.016 7 R CB -0.238 30.066 30.300 0.008 0.000 0.918 7 R HN 0.644 nan 8.270 nan 0.000 0.473 8 L N 0.788 122.061 121.223 0.082 0.000 2.027 8 L HA -0.117 4.221 4.340 -0.002 0.000 0.206 8 L C 2.301 179.211 176.870 0.067 0.000 1.074 8 L CA 1.541 56.440 54.840 0.097 0.000 0.745 8 L CB -0.497 41.652 42.059 0.150 0.000 0.898 8 L HN 0.218 nan 8.230 nan 0.000 0.433 9 A N -0.397 122.465 122.820 0.070 0.000 1.851 9 A HA -0.206 4.112 4.320 -0.002 0.000 0.216 9 A C 2.189 179.856 177.584 0.137 0.000 1.195 9 A CA 2.119 54.202 52.037 0.076 0.000 0.622 9 A CB -1.087 17.974 19.000 0.103 0.000 0.831 9 A HN 0.315 nan 8.150 nan 0.000 0.444 10 V N -0.127 119.870 119.914 0.137 0.000 2.392 10 V HA -0.277 3.841 4.120 -0.002 0.000 0.249 10 V C 3.010 179.169 176.094 0.108 0.000 1.059 10 V CA 2.017 64.401 62.300 0.140 0.000 1.051 10 V CB -1.166 30.700 31.823 0.071 0.000 0.658 10 V HN 0.645 nan 8.190 nan 0.000 0.455 11 A N -0.193 122.668 122.820 0.069 0.000 1.969 11 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 11 A C 2.110 179.716 177.584 0.038 0.000 1.169 11 A CA 1.442 53.507 52.037 0.047 0.000 0.635 11 A CB -0.360 18.660 19.000 0.035 0.000 0.810 11 A HN 0.424 nan 8.150 nan 0.000 0.445 12 I N -0.545 120.036 120.570 0.019 0.000 2.202 12 I HA -0.174 3.994 4.170 -0.002 0.000 0.242 12 I C 2.309 178.389 176.117 -0.062 0.000 1.091 12 I CA 1.334 62.608 61.300 -0.042 0.000 1.368 12 I CB -1.804 36.135 38.000 -0.103 0.000 1.058 12 I HN 0.414 nan 8.210 nan 0.000 0.410 13 H N 0.843 119.918 119.070 0.010 0.000 2.319 13 H HA -0.126 4.427 4.556 -0.006 0.000 0.297 13 H C 2.501 177.833 175.328 0.006 0.000 1.097 13 H CA 1.695 57.747 56.048 0.007 0.000 1.285 13 H CB -0.134 29.631 29.762 0.006 0.000 1.368 13 H HN 0.288 nan 8.280 nan 0.000 0.495 14 I N 0.610 121.262 120.570 0.136 0.000 2.127 14 I HA -0.305 3.864 4.170 -0.002 0.000 0.241 14 I C 2.609 178.753 176.117 0.045 0.000 1.075 14 I CA 1.109 62.454 61.300 0.075 0.000 1.334 14 I CB -0.349 37.684 38.000 0.054 0.000 1.040 14 I HN 0.121 nan 8.210 nan 0.000 0.405 15 L N -0.184 121.057 121.223 0.030 0.000 2.083 15 L HA -0.204 4.134 4.340 -0.002 0.000 0.209 15 L C 2.715 179.591 176.870 0.010 0.000 1.083 15 L CA 1.130 55.979 54.840 0.015 0.000 0.752 15 L CB -0.586 41.477 42.059 0.006 0.000 0.899 15 L HN 0.205 nan 8.230 nan 0.000 0.433 16 S N 0.365 116.068 115.700 0.005 0.000 2.359 16 S HA -0.189 4.279 4.470 -0.002 0.000 0.222 16 S C 1.955 176.566 174.600 0.017 0.000 1.038 16 S CA 1.467 59.668 58.200 0.001 0.000 1.051 16 S CB -0.446 62.747 63.200 -0.012 0.000 0.944 16 S HN 0.302 nan 8.310 nan 0.000 0.433 17 L N 0.994 122.238 121.223 0.034 0.000 2.083 17 L HA -0.088 4.250 4.340 -0.002 0.000 0.209 17 L C 2.217 179.100 176.870 0.021 0.000 1.083 17 L CA 1.098 55.957 54.840 0.032 0.000 0.752 17 L CB -0.674 41.409 42.059 0.040 0.000 0.899 17 L HN 0.296 nan 8.230 nan 0.000 0.433 18 I N -0.662 119.920 120.570 0.020 0.000 2.454 18 I HA -0.236 3.933 4.170 -0.002 0.000 0.254 18 I C 2.573 178.696 176.117 0.010 0.000 1.156 18 I CA 0.659 61.967 61.300 0.014 0.000 1.433 18 I CB -0.225 37.783 38.000 0.013 0.000 1.082 18 I HN 0.217 nan 8.210 nan 0.000 0.432 19 S N 1.084 116.789 115.700 0.009 0.000 2.368 19 S HA -0.269 4.200 4.470 -0.002 0.000 0.226 19 S C 1.961 176.565 174.600 0.006 0.000 1.044 19 S CA 1.749 59.952 58.200 0.006 0.000 1.062 19 S CB -0.337 62.865 63.200 0.004 0.000 0.931 19 S HN 0.400 nan 8.310 nan 0.000 0.440 20 M N 0.954 120.559 119.600 0.008 0.000 2.426 20 M HA -0.118 4.360 4.480 -0.002 0.000 0.261 20 M C 0.390 176.694 176.300 0.006 0.000 1.068 20 M CA 0.874 56.178 55.300 0.007 0.000 1.066 20 M CB -0.760 31.845 32.600 0.009 0.000 1.399 20 M HN 0.184 nan 8.290 nan 0.000 0.449 21 D N 1.699 122.103 120.400 0.007 0.000 3.142 21 D HA -0.165 4.474 4.640 -0.002 0.000 0.221 21 D C -0.402 175.902 176.300 0.005 0.000 1.193 21 D CA 0.561 54.564 54.000 0.006 0.000 0.900 21 D CB -0.157 40.646 40.800 0.005 0.000 0.886 21 D HN 0.304 nan 8.370 nan 0.000 0.399 22 E N 2.422 122.626 120.200 0.006 0.000 2.995 22 E HA 0.054 4.402 4.350 -0.002 0.000 0.203 22 E C 0.244 176.847 176.600 0.005 0.000 0.980 22 E CA -0.422 55.981 56.400 0.005 0.000 1.172 22 E CB 0.418 30.121 29.700 0.006 0.000 1.088 22 E HN 0.400 nan 8.360 nan 0.000 0.463 23 K N 0.117 120.520 120.400 0.005 0.000 3.156 23 K HA -0.123 4.196 4.320 -0.002 0.000 0.266 23 K C -0.443 176.159 176.600 0.005 0.000 0.966 23 K CA 0.580 56.870 56.287 0.004 0.000 0.719 23 K CB -2.764 29.738 32.500 0.003 0.000 1.333 23 K HN 0.121 nan 8.250 nan 0.000 0.468 24 T N 1.239 115.797 114.554 0.006 0.000 2.749 24 T HA 0.232 4.580 4.350 -0.002 0.000 0.295 24 T C 0.965 175.669 174.700 0.006 0.000 0.936 24 T CA -0.102 62.002 62.100 0.006 0.000 1.060 24 T CB 1.103 69.976 68.868 0.009 0.000 0.904 24 T HN 0.391 nan 8.240 nan 0.000 0.500 25 S N 2.922 118.624 115.700 0.004 0.000 2.587 25 S HA 0.096 4.564 4.470 -0.002 0.000 0.260 25 S C 1.518 176.121 174.600 0.004 0.000 1.353 25 S CA -0.608 57.594 58.200 0.003 0.000 0.995 25 S CB 0.527 63.728 63.200 0.002 0.000 0.912 25 S HN 0.537 nan 8.310 nan 0.000 0.568 26 S N 1.432 117.134 115.700 0.003 0.000 2.387 26 S HA -0.094 4.375 4.470 -0.002 0.000 0.226 26 S C 1.769 176.370 174.600 0.002 0.000 1.026 26 S CA 1.306 59.508 58.200 0.004 0.000 0.972 26 S CB -0.644 62.558 63.200 0.003 0.000 0.814 26 S HN 0.887 nan 8.310 nan 0.000 0.477 27 E N 2.211 122.412 120.200 0.001 0.000 2.023 27 E HA -0.137 4.211 4.350 -0.002 0.000 0.196 27 E C 1.850 178.449 176.600 -0.002 0.000 1.003 27 E CA 1.366 57.765 56.400 -0.001 0.000 0.809 27 E CB -0.714 28.986 29.700 -0.001 0.000 0.755 27 E HN 0.438 nan 8.360 nan 0.000 0.449 28 I N 1.055 121.625 120.570 -0.000 0.000 2.194 28 I HA -0.290 3.878 4.170 -0.002 0.000 0.246 28 I C 2.480 178.597 176.117 0.000 0.000 1.093 28 I CA 1.251 62.551 61.300 -0.000 0.000 1.355 28 I CB -0.457 37.544 38.000 0.002 0.000 1.046 28 I HN 0.121 nan 8.210 nan 0.000 0.413 29 I N 0.839 121.411 120.570 0.003 0.000 2.179 29 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 29 I C 2.875 178.991 176.117 -0.001 0.000 1.088 29 I CA 1.399 62.703 61.300 0.006 0.000 1.357 29 I CB -0.582 37.425 38.000 0.012 0.000 1.051 29 I HN 0.198 nan 8.210 nan 0.000 0.409 30 A N 0.718 123.535 122.820 -0.004 0.000 1.908 30 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 30 A C 1.985 179.558 177.584 -0.019 0.000 1.181 30 A CA 2.033 54.063 52.037 -0.011 0.000 0.627 30 A CB -0.639 18.356 19.000 -0.009 0.000 0.818 30 A HN 0.399 nan 8.150 nan 0.000 0.445 31 D N 0.200 120.591 120.400 -0.014 0.000 2.088 31 D HA -0.116 4.523 4.640 -0.002 0.000 0.191 31 D C 2.313 178.600 176.300 -0.022 0.000 0.992 31 D CA 1.847 55.837 54.000 -0.016 0.000 0.831 31 D CB -0.582 40.212 40.800 -0.010 0.000 0.973 31 D HN 0.404 nan 8.370 nan 0.000 0.447 32 S N 0.483 116.173 115.700 -0.016 0.000 2.374 32 S HA -0.119 4.350 4.470 -0.002 0.000 0.227 32 S C 2.244 176.820 174.600 -0.039 0.000 1.037 32 S CA 0.740 58.930 58.200 -0.017 0.000 1.024 32 S CB -0.287 62.913 63.200 -0.001 0.000 0.861 32 S HN 0.094 nan 8.310 nan 0.000 0.456 33 V N 1.696 121.581 119.914 -0.049 0.000 3.306 33 V HA 0.092 4.210 4.120 -0.002 0.000 0.264 33 V C 0.804 176.824 176.094 -0.123 0.000 1.149 33 V CA 0.409 62.642 62.300 -0.110 0.000 1.143 33 V CB -1.416 30.362 31.823 -0.075 0.000 0.767 33 V HN 0.730 nan 8.190 nan 0.000 0.476 34 N N 0.412 119.068 118.700 -0.073 0.000 2.708 34 N HA -0.164 4.575 4.740 -0.002 0.000 0.255 34 N C -0.309 175.167 175.510 -0.057 0.000 1.046 34 N CA 0.533 53.547 53.050 -0.060 0.000 0.715 34 N CB -0.413 38.034 38.487 -0.067 0.000 0.895 34 N HN 0.507 nan 8.380 nan 0.000 0.545 35 T N 0.440 114.968 114.554 -0.043 0.000 2.843 35 T HA 0.198 4.547 4.350 -0.002 0.000 0.302 35 T C -0.454 174.234 174.700 -0.020 0.000 1.232 35 T CA -0.685 61.396 62.100 -0.032 0.000 1.009 35 T CB 1.431 70.280 68.868 -0.032 0.000 1.254 35 T HN 0.392 nan 8.240 nan 0.000 0.504 36 N N 2.169 120.860 118.700 -0.014 0.000 2.458 36 N HA 0.050 4.788 4.740 -0.002 0.000 0.258 36 N C -1.497 174.008 175.510 -0.008 0.000 1.219 36 N CA -1.432 51.612 53.050 -0.010 0.000 0.902 36 N CB 0.863 39.346 38.487 -0.008 0.000 1.076 36 N HN 0.236 nan 8.380 nan 0.000 0.455 37 P HA -0.047 nan 4.420 nan 0.000 0.245 37 P C 1.170 178.468 177.300 -0.003 0.000 1.212 37 P CA 0.470 63.567 63.100 -0.004 0.000 0.774 37 P CB 0.096 31.794 31.700 -0.004 0.000 0.999 38 V N -3.171 116.741 119.914 -0.003 0.000 2.500 38 V HA -0.081 4.038 4.120 -0.002 0.000 0.243 38 V C 2.379 178.472 176.094 -0.002 0.000 1.039 38 V CA 0.817 63.115 62.300 -0.003 0.000 1.053 38 V CB -1.709 30.112 31.823 -0.003 0.000 0.695 38 V HN -0.121 nan 8.190 nan 0.000 0.463 39 V N 0.863 120.776 119.914 -0.002 0.000 2.252 39 V HA -0.255 3.863 4.120 -0.002 0.000 0.249 39 V C 2.725 178.820 176.094 0.001 0.000 1.056 39 V CA 2.455 64.754 62.300 -0.001 0.000 1.022 39 V CB -0.779 31.043 31.823 -0.001 0.000 0.641 39 V HN 0.449 nan 8.190 nan 0.000 0.445 40 V N 0.216 120.131 119.914 0.002 0.000 2.252 40 V HA -0.316 3.803 4.120 -0.002 0.000 0.249 40 V C 2.597 178.693 176.094 0.004 0.000 1.056 40 V CA 2.457 64.760 62.300 0.006 0.000 1.022 40 V CB -0.901 30.925 31.823 0.004 0.000 0.641 40 V HN 0.517 nan 8.190 nan 0.000 0.445 41 R N -0.198 120.303 120.500 0.002 0.000 2.081 41 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 41 R C 2.458 178.758 176.300 -0.000 0.000 1.131 41 R CA 1.601 57.701 56.100 0.001 0.000 0.960 41 R CB -0.501 29.799 30.300 -0.000 0.000 0.856 41 R HN 0.342 nan 8.270 nan 0.000 0.436 42 R N 1.342 121.841 120.500 -0.002 0.000 2.082 42 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 42 R C 2.189 178.486 176.300 -0.004 0.000 1.136 42 R CA 1.813 57.910 56.100 -0.004 0.000 0.935 42 R CB -0.527 29.770 30.300 -0.005 0.000 0.842 42 R HN 0.073 nan 8.270 nan 0.000 0.430 43 M N 0.130 119.729 119.600 -0.001 0.000 2.106 43 M HA -0.168 4.310 4.480 -0.002 0.000 0.259 43 M C 2.358 178.659 176.300 0.001 0.000 1.068 43 M CA 1.609 56.910 55.300 0.000 0.000 1.100 43 M CB -0.830 31.776 32.600 0.009 0.000 1.351 43 M HN 0.232 nan 8.290 nan 0.000 0.404 44 I N -0.180 120.392 120.570 0.003 0.000 2.493 44 I HA -0.219 3.949 4.170 -0.002 0.000 0.254 44 I C 2.143 178.260 176.117 0.000 0.000 1.160 44 I CA 0.820 62.123 61.300 0.004 0.000 1.445 44 I CB -0.286 37.717 38.000 0.005 0.000 1.086 44 I HN 0.262 nan 8.210 nan 0.000 0.433 45 S N 1.043 116.742 115.700 -0.002 0.000 2.387 45 S HA -0.025 4.444 4.470 -0.002 0.000 0.226 45 S C 1.957 176.553 174.600 -0.006 0.000 1.026 45 S CA 0.812 59.010 58.200 -0.004 0.000 0.972 45 S CB -0.423 62.774 63.200 -0.005 0.000 0.814 45 S HN 0.333 nan 8.310 nan 0.000 0.477 46 L N 1.179 122.397 121.223 -0.009 0.000 1.994 46 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 46 L C 2.435 179.299 176.870 -0.010 0.000 1.071 46 L CA 1.185 56.017 54.840 -0.013 0.000 0.745 46 L CB -0.792 41.256 42.059 -0.020 0.000 0.892 46 L HN 0.246 nan 8.230 nan 0.000 0.431 47 L N -0.288 120.931 121.223 -0.006 0.000 2.081 47 L HA -0.258 4.081 4.340 -0.002 0.000 0.212 47 L C 2.681 179.551 176.870 -0.001 0.000 1.080 47 L CA 1.497 56.336 54.840 -0.001 0.000 0.754 47 L CB -0.485 41.576 42.059 0.003 0.000 0.893 47 L HN 0.246 nan 8.230 nan 0.000 0.433 48 K N -0.198 120.201 120.400 -0.001 0.000 2.062 48 K HA -0.167 4.152 4.320 -0.002 0.000 0.205 48 K C 2.171 178.770 176.600 -0.002 0.000 1.051 48 K CA 0.899 57.185 56.287 -0.001 0.000 0.941 48 K CB -0.069 32.430 32.500 -0.000 0.000 0.719 48 K HN 0.147 nan 8.250 nan 0.000 0.440 49 K N 0.805 121.202 120.400 -0.004 0.000 2.113 49 K HA -0.120 4.198 4.320 -0.002 0.000 0.208 49 K C 1.527 178.124 176.600 -0.005 0.000 1.047 49 K CA 1.360 57.643 56.287 -0.006 0.000 0.928 49 K CB -0.030 32.465 32.500 -0.009 0.000 0.716 49 K HN 0.104 nan 8.250 nan 0.000 0.446 50 A N 0.807 123.623 122.820 -0.005 0.000 2.327 50 A HA 0.031 4.349 4.320 -0.002 0.000 0.228 50 A C -0.257 177.327 177.584 0.000 0.000 1.275 50 A CA 0.443 52.477 52.037 -0.004 0.000 0.875 50 A CB -0.144 18.853 19.000 -0.005 0.000 0.925 50 A HN 0.496 nan 8.150 nan 0.000 0.493 51 D N -1.264 119.136 120.400 -0.000 0.000 2.792 51 D HA -0.197 4.441 4.640 -0.002 0.000 0.231 51 D C 0.700 177.001 176.300 0.003 0.000 1.160 51 D CA 1.001 55.002 54.000 0.001 0.000 0.697 51 D CB -1.143 39.658 40.800 0.002 0.000 1.070 51 D HN 0.625 nan 8.370 nan 0.000 0.426 52 I N -0.963 119.609 120.570 0.003 0.000 2.852 52 I HA -0.009 4.159 4.170 -0.002 0.000 0.264 52 I C 0.949 177.069 176.117 0.005 0.000 1.179 52 I CA 0.549 61.852 61.300 0.005 0.000 1.480 52 I CB 0.178 38.182 38.000 0.006 0.000 1.111 52 I HN 0.025 nan 8.210 nan 0.000 0.441 53 L N -0.047 121.178 121.223 0.004 0.000 2.365 53 L HA 0.375 4.714 4.340 -0.002 0.000 0.273 53 L C -0.124 176.748 176.870 0.003 0.000 1.000 53 L CA -0.285 54.558 54.840 0.004 0.000 0.819 53 L CB 2.227 44.289 42.059 0.005 0.000 1.284 53 L HN -0.141 nan 8.230 nan 0.000 0.418 54 T N 0.832 115.388 114.554 0.003 0.000 2.945 54 T HA 0.547 4.896 4.350 -0.002 0.000 0.286 54 T C -0.627 174.074 174.700 0.002 0.000 1.025 54 T CA -0.206 61.895 62.100 0.002 0.000 1.039 54 T CB 1.671 70.541 68.868 0.002 0.000 1.068 54 T HN 0.545 nan 8.240 nan 0.000 0.497 55 S N 1.400 117.101 115.700 0.002 0.000 2.570 55 S HA 0.665 5.133 4.470 -0.002 0.000 0.286 55 S C -0.869 173.732 174.600 0.002 0.000 1.099 55 S CA -0.807 57.394 58.200 0.002 0.000 0.913 55 S CB 1.300 64.501 63.200 0.002 0.000 1.085 55 S HN 0.736 nan 8.310 nan 0.000 0.480 56 R N 2.450 122.951 120.500 0.002 0.000 2.644 56 R HA 0.509 4.847 4.340 -0.002 0.000 0.271 56 R C -0.085 176.216 176.300 0.001 0.000 1.687 56 R CA -0.290 55.811 56.100 0.001 0.000 1.655 56 R CB 0.245 30.546 30.300 0.002 0.000 1.285 56 R HN 0.833 nan 8.270 nan 0.000 0.643 57 A N 0.577 123.398 122.820 0.001 0.000 2.617 57 A HA 0.186 4.504 4.320 -0.002 0.000 0.232 57 A C 1.321 178.905 177.584 0.001 0.000 1.027 57 A CA 1.558 53.596 52.037 0.001 0.000 0.806 57 A CB -0.282 18.718 19.000 0.001 0.000 0.908 57 A HN 1.220 nan 8.150 nan 0.000 0.484 58 G N -0.347 108.453 108.800 0.001 0.000 2.132 58 G HA2 0.111 4.070 3.960 -0.002 0.000 0.234 58 G HA3 0.111 4.070 3.960 -0.002 0.000 0.234 58 G C -0.031 174.870 174.900 0.001 0.000 0.989 58 G CA 0.125 45.225 45.100 0.001 0.000 0.676 58 G HN 1.966 nan 8.290 nan 0.000 0.522 59 V N 1.450 121.364 119.914 0.001 0.000 2.697 59 V HA 0.475 4.594 4.120 -0.002 0.000 0.300 59 V C -1.867 174.228 176.094 0.002 0.000 1.115 59 V CA -1.120 61.181 62.300 0.002 0.000 0.912 59 V CB 2.476 34.300 31.823 0.002 0.000 1.024 59 V HN 0.245 nan 8.190 nan 0.000 0.431 60 P HA 0.283 nan 4.420 nan 0.000 0.269 60 P C 0.633 177.935 177.300 0.003 0.000 1.217 60 P CA 1.388 64.489 63.100 0.002 0.000 0.783 60 P CB 0.701 32.402 31.700 0.002 0.000 0.898 61 G N 0.651 109.453 108.800 0.003 0.000 2.598 61 G HA2 0.101 4.059 3.960 -0.002 0.000 0.269 61 G HA3 0.101 4.059 3.960 -0.002 0.000 0.269 61 G C -0.220 174.683 174.900 0.004 0.000 1.289 61 G CA 0.383 45.486 45.100 0.004 0.000 0.926 61 G HN 0.908 nan 8.290 nan 0.000 0.567 62 A N -2.264 120.559 122.820 0.005 0.000 3.136 62 A HA 1.112 5.431 4.320 -0.002 0.000 0.299 62 A C 0.058 177.645 177.584 0.005 0.000 1.197 62 A CA 0.909 52.949 52.037 0.005 0.000 0.640 62 A CB 0.948 19.950 19.000 0.004 0.000 1.440 62 A HN 2.704 nan 8.150 nan 0.000 0.614 63 S N -1.310 114.393 115.700 0.005 0.000 2.588 63 S HA 0.608 5.077 4.470 -0.002 0.000 0.269 63 S C -1.055 173.547 174.600 0.005 0.000 1.157 63 S CA -0.814 57.389 58.200 0.005 0.000 0.824 63 S CB 0.276 63.478 63.200 0.004 0.000 1.126 63 S HN 0.897 nan 8.310 nan 0.000 0.464 64 L N 1.953 123.179 121.223 0.005 0.000 2.499 64 L HA 0.213 4.552 4.340 -0.002 0.000 0.273 64 L C 1.769 178.641 176.870 0.004 0.000 1.195 64 L CA -0.173 54.670 54.840 0.004 0.000 0.882 64 L CB 0.178 42.239 42.059 0.004 0.000 1.133 64 L HN 0.933 nan 8.230 nan 0.000 0.483 65 K N 2.831 123.233 120.400 0.004 0.000 2.228 65 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 65 K C 0.387 176.989 176.600 0.003 0.000 1.051 65 K CA 0.889 57.178 56.287 0.003 0.000 0.960 65 K CB 0.377 32.878 32.500 0.003 0.000 0.743 65 K HN 0.682 nan 8.250 nan 0.000 0.458 66 K N -0.702 119.700 120.400 0.003 0.000 2.409 66 K HA 0.211 4.529 4.320 -0.002 0.000 0.252 66 K C -1.157 175.444 176.600 0.002 0.000 1.036 66 K CA -1.076 55.213 56.287 0.003 0.000 0.871 66 K CB 0.898 33.400 32.500 0.003 0.000 1.374 66 K HN -0.237 nan 8.250 nan 0.000 0.459 67 D N 0.635 121.036 120.400 0.002 0.000 2.389 67 D HA 0.092 4.731 4.640 -0.002 0.000 0.247 67 D C -1.572 174.728 176.300 0.001 0.000 1.128 67 D CA -1.873 52.128 54.000 0.001 0.000 0.884 67 D CB 1.249 42.049 40.800 0.001 0.000 1.194 67 D HN 0.215 nan 8.370 nan 0.000 0.441 68 P HA -0.146 nan 4.420 nan 0.000 0.219 68 P C 0.593 177.892 177.300 -0.002 0.000 1.144 68 P CA 1.299 64.398 63.100 -0.002 0.000 0.806 68 P CB 0.199 31.897 31.700 -0.003 0.000 0.771 69 A N -1.081 121.738 122.820 -0.002 0.000 2.169 69 A HA -0.046 4.273 4.320 -0.002 0.000 0.212 69 A C 1.194 178.778 177.584 -0.001 0.000 1.153 69 A CA 1.027 53.063 52.037 -0.002 0.000 0.756 69 A CB -0.467 18.531 19.000 -0.002 0.000 0.813 69 A HN 0.049 nan 8.150 nan 0.000 0.471 70 D N -0.299 120.101 120.400 0.000 0.000 2.463 70 D HA 0.274 4.913 4.640 -0.002 0.000 0.224 70 D C -0.333 175.969 176.300 0.004 0.000 1.174 70 D CA 0.232 54.233 54.000 0.002 0.000 0.829 70 D CB 0.316 41.117 40.800 0.002 0.000 0.993 70 D HN 0.401 nan 8.370 nan 0.000 0.497 71 I N 1.483 122.055 120.570 0.003 0.000 2.437 71 I HA 0.112 4.281 4.170 -0.002 0.000 0.279 71 I C 0.282 176.402 176.117 0.006 0.000 1.028 71 I CA -0.694 60.610 61.300 0.006 0.000 1.142 71 I CB 1.408 39.411 38.000 0.005 0.000 1.266 71 I HN -0.195 nan 8.210 nan 0.000 0.461 72 S N 5.741 121.447 115.700 0.010 0.000 2.592 72 S HA 0.412 4.881 4.470 -0.002 0.000 0.271 72 S C 1.140 175.750 174.600 0.017 0.000 1.326 72 S CA -0.797 57.408 58.200 0.009 0.000 1.024 72 S CB 1.619 64.825 63.200 0.011 0.000 0.921 72 S HN 0.578 nan 8.310 nan 0.000 0.527 73 L N 1.468 122.697 121.223 0.010 0.000 2.083 73 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 73 L C 2.562 179.464 176.870 0.053 0.000 1.083 73 L CA 0.931 55.783 54.840 0.020 0.000 0.752 73 L CB -0.725 41.332 42.059 -0.004 0.000 0.899 73 L HN 0.703 nan 8.230 nan 0.000 0.433 74 L N 0.746 121.989 121.223 0.033 0.000 2.042 74 L HA -0.269 4.069 4.340 -0.002 0.000 0.210 74 L C 2.331 179.274 176.870 0.122 0.000 1.076 74 L CA 2.130 57.010 54.840 0.066 0.000 0.749 74 L CB -0.683 41.391 42.059 0.024 0.000 0.893 74 L HN 0.423 nan 8.230 nan 0.000 0.432 75 E N -0.770 119.473 120.200 0.071 0.000 2.118 75 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 75 E C 2.115 178.754 176.600 0.065 0.000 0.992 75 E CA 1.839 58.274 56.400 0.059 0.000 0.804 75 E CB 0.091 29.812 29.700 0.034 0.000 0.741 75 E HN 0.455 nan 8.360 nan 0.000 0.458 76 V N 0.404 120.362 119.914 0.073 0.000 2.379 76 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 76 V C 2.031 178.180 176.094 0.093 0.000 1.044 76 V CA 1.895 64.234 62.300 0.065 0.000 1.036 76 V CB -0.822 31.036 31.823 0.059 0.000 0.664 76 V HN 0.399 nan 8.190 nan 0.000 0.453 77 Y N 1.430 121.728 120.300 -0.004 0.000 2.014 77 Y HA -0.322 4.214 4.550 -0.024 0.000 0.272 77 Y C 2.814 178.714 175.900 -0.001 0.000 1.164 77 Y CA 2.214 60.312 58.100 -0.003 0.000 1.114 77 Y CB -0.430 38.028 38.460 -0.004 0.000 0.961 77 Y HN 0.018 nan 8.280 nan 0.000 0.489 78 R N -0.173 120.322 120.500 -0.009 0.000 2.096 78 R HA -0.236 4.102 4.340 -0.002 0.000 0.240 78 R C 2.433 178.657 176.300 -0.127 0.000 1.139 78 R CA 1.390 57.420 56.100 -0.116 0.000 0.952 78 R CB -0.781 29.528 30.300 0.014 0.000 0.854 78 R HN 0.523 nan 8.270 nan 0.000 0.436 79 A N 0.334 123.118 122.820 -0.061 0.000 1.978 79 A HA -0.134 4.184 4.320 -0.002 0.000 0.220 79 A C 1.938 179.476 177.584 -0.076 0.000 1.170 79 A CA 1.879 53.885 52.037 -0.050 0.000 0.636 79 A CB -0.213 18.775 19.000 -0.019 0.000 0.810 79 A HN 0.320 nan 8.150 nan 0.000 0.448 80 V N -2.804 117.043 119.914 -0.111 0.000 3.427 80 V HA 0.272 4.390 4.120 -0.002 0.000 0.305 80 V C 0.394 176.368 176.094 -0.200 0.000 1.412 80 V CA 0.169 62.402 62.300 -0.112 0.000 1.086 80 V CB -0.762 31.023 31.823 -0.062 0.000 0.964 80 V HN 0.418 nan 8.190 nan 0.000 0.439 81 Q N 2.572 122.174 119.800 -0.329 0.000 2.289 81 Q HA 0.237 4.576 4.340 -0.002 0.000 0.273 81 Q C 0.315 176.173 176.000 -0.236 0.000 1.029 81 Q CA 0.554 56.075 55.803 -0.470 0.000 0.896 81 Q CB 0.630 29.002 28.738 -0.609 0.000 1.182 81 Q HN 0.651 nan 8.270 nan 0.000 0.385 95 P HA 0.456 nan 4.420 nan 0.000 0.287 95 P C -0.147 177.153 177.300 0.000 0.000 1.292 95 P CA -0.419 62.683 63.100 0.002 0.000 0.879 95 P CB 2.341 34.041 31.700 -0.000 0.000 1.214 96 K N -0.785 119.615 120.400 0.000 0.000 2.214 96 K HA 0.119 4.438 4.320 -0.002 0.000 0.201 96 K C 1.018 177.616 176.600 -0.002 0.000 1.049 96 K CA 0.051 56.338 56.287 -0.001 0.000 0.978 96 K CB -0.429 32.071 32.500 0.000 0.000 0.842 96 K HN 0.466 nan 8.250 nan 0.000 0.474 97 C N 2.726 122.024 119.300 -0.002 0.000 2.641 97 C HA 0.006 4.465 4.460 -0.002 0.000 0.412 97 C C -1.221 173.766 174.990 -0.005 0.000 1.312 97 C CA -1.265 57.751 59.018 -0.003 0.000 1.838 97 C CB 0.551 28.290 27.740 -0.003 0.000 2.682 97 C HN 0.295 nan 8.230 nan 0.000 0.627 98 P HA -0.073 nan 4.420 nan 0.000 0.219 98 P C 1.481 178.775 177.300 -0.010 0.000 1.150 98 P CA 1.218 64.314 63.100 -0.007 0.000 0.814 98 P CB -0.027 31.669 31.700 -0.006 0.000 0.787 99 V N 0.048 119.956 119.914 -0.009 0.000 2.295 99 V HA -0.172 3.946 4.120 -0.002 0.000 0.246 99 V C 2.620 178.706 176.094 -0.013 0.000 1.049 99 V CA 2.430 64.724 62.300 -0.011 0.000 1.024 99 V CB -2.115 29.703 31.823 -0.008 0.000 0.648 99 V HN 0.146 nan 8.190 nan 0.000 0.447 100 G N 0.032 108.825 108.800 -0.011 0.000 2.491 100 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 100 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 100 G C 1.661 176.550 174.900 -0.018 0.000 1.180 100 G CA 1.125 46.217 45.100 -0.012 0.000 0.774 100 G HN 0.488 nan 8.290 nan 0.000 0.562 101 K N 0.132 120.522 120.400 -0.016 0.000 2.032 101 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 101 K C 2.674 179.258 176.600 -0.027 0.000 1.048 101 K CA 1.160 57.436 56.287 -0.020 0.000 0.927 101 K CB -0.114 32.378 32.500 -0.015 0.000 0.712 101 K HN 0.052 nan 8.250 nan 0.000 0.441 102 K N 1.127 121.513 120.400 -0.025 0.000 1.987 102 K HA -0.160 4.159 4.320 -0.002 0.000 0.216 102 K C 2.133 178.708 176.600 -0.041 0.000 1.051 102 K CA 1.528 57.797 56.287 -0.029 0.000 0.942 102 K CB -0.690 31.796 32.500 -0.023 0.000 0.722 102 K HN 0.186 nan 8.250 nan 0.000 0.444 103 I N 1.268 121.814 120.570 -0.039 0.000 2.185 103 I HA -0.362 3.806 4.170 -0.002 0.000 0.246 103 I C 2.743 178.812 176.117 -0.079 0.000 1.088 103 I CA 1.406 62.675 61.300 -0.052 0.000 1.347 103 I CB -0.351 37.625 38.000 -0.039 0.000 1.041 103 I HN 0.255 nan 8.210 nan 0.000 0.415 104 Q N 1.588 121.347 119.800 -0.068 0.000 2.045 104 Q HA -0.257 4.082 4.340 -0.002 0.000 0.206 104 Q C 1.885 177.815 176.000 -0.117 0.000 0.991 104 Q CA 2.121 57.872 55.803 -0.087 0.000 0.851 104 Q CB -0.350 28.357 28.738 -0.052 0.000 0.911 104 Q HN 0.441 nan 8.270 nan 0.000 0.418 105 N N -0.068 118.582 118.700 -0.084 0.000 2.104 105 N HA -0.181 4.557 4.740 -0.002 0.000 0.190 105 N C 1.546 176.991 175.510 -0.109 0.000 1.024 105 N CA 1.547 54.547 53.050 -0.083 0.000 0.853 105 N CB -0.626 37.829 38.487 -0.053 0.000 1.008 105 N HN 0.433 nan 8.380 nan 0.000 0.424 106 A N 2.250 125.007 122.820 -0.106 0.000 1.851 106 A HA -0.127 4.191 4.320 -0.002 0.000 0.216 106 A C 2.237 179.705 177.584 -0.194 0.000 1.195 106 A CA 1.059 53.029 52.037 -0.113 0.000 0.622 106 A CB -0.803 18.145 19.000 -0.088 0.000 0.831 106 A HN 0.133 nan 8.150 nan 0.000 0.444 107 L N -0.023 121.035 121.223 -0.273 0.000 1.997 107 L HA -0.264 4.075 4.340 -0.002 0.000 0.216 107 L C 2.202 178.630 176.870 -0.736 0.000 1.074 107 L CA 2.612 57.115 54.840 -0.560 0.000 0.763 107 L CB -1.925 39.790 42.059 -0.573 0.000 0.890 107 L HN 0.402 nan 8.230 nan 0.000 0.434 108 D N -0.273 119.859 120.400 -0.447 0.000 2.157 108 D HA -0.247 4.392 4.640 -0.002 0.000 0.191 108 D C 2.033 178.239 176.300 -0.157 0.000 1.004 108 D CA 1.771 55.611 54.000 -0.268 0.000 0.854 108 D CB 0.021 40.748 40.800 -0.121 0.000 0.936 108 D HN 0.582 nan 8.370 nan 0.000 0.446 109 E N -0.332 119.790 120.200 -0.129 0.000 2.107 109 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 109 E C 1.892 178.479 176.600 -0.021 0.000 0.982 109 E CA 1.518 57.887 56.400 -0.052 0.000 0.809 109 E CB -1.056 28.618 29.700 -0.044 0.000 0.756 109 E HN 0.126 nan 8.360 nan 0.000 0.459 110 T N 0.908 115.421 114.554 -0.068 0.000 2.652 110 T HA -0.130 4.218 4.350 -0.002 0.000 0.267 110 T C 1.487 176.306 174.700 0.199 0.000 1.039 110 T CA 1.560 63.678 62.100 0.031 0.000 1.153 110 T CB -0.699 68.172 68.868 0.005 0.000 0.863 110 T HN 0.244 nan 8.240 nan 0.000 0.428 111 F N 1.137 121.089 119.950 0.003 0.000 2.346 111 F HA -0.111 4.431 4.527 0.025 0.000 0.301 111 F C 2.563 178.367 175.800 0.006 0.000 1.070 111 F CA 0.574 58.577 58.000 0.005 0.000 1.407 111 F CB -0.182 38.823 39.000 0.008 0.000 1.072 111 F HN 0.299 nan 8.300 nan 0.000 0.543 112 E N -0.229 120.083 120.200 0.187 0.000 2.250 112 E HA -0.124 4.224 4.350 -0.002 0.000 0.192 112 E C 2.258 178.903 176.600 0.076 0.000 0.986 112 E CA 0.518 56.982 56.400 0.107 0.000 0.849 112 E CB 0.134 29.875 29.700 0.068 0.000 0.797 112 E HN 0.119 nan 8.360 nan 0.000 0.482 113 S N -0.591 115.155 115.700 0.077 0.000 2.357 113 S HA -0.090 4.378 4.470 -0.002 0.000 0.221 113 S C 1.982 176.611 174.600 0.047 0.000 1.031 113 S CA 1.044 59.275 58.200 0.052 0.000 0.982 113 S CB -0.130 63.098 63.200 0.047 0.000 0.853 113 S HN 0.168 nan 8.310 nan 0.000 0.458 114 V N 1.959 121.914 119.914 0.069 0.000 2.407 114 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 114 V C 2.733 178.834 176.094 0.012 0.000 1.055 114 V CA 2.246 64.568 62.300 0.037 0.000 1.049 114 V CB -0.915 30.933 31.823 0.042 0.000 0.662 114 V HN 0.550 nan 8.190 nan 0.000 0.455 115 Q N 0.362 120.181 119.800 0.032 0.000 2.030 115 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 115 Q C 2.351 178.350 176.000 -0.001 0.000 0.986 115 Q CA 1.844 57.656 55.803 0.015 0.000 0.843 115 Q CB -0.297 28.472 28.738 0.052 0.000 0.904 115 Q HN 0.374 nan 8.270 nan 0.000 0.420 116 R N 0.134 120.643 120.500 0.014 0.000 2.091 116 R HA -0.094 4.244 4.340 -0.002 0.000 0.238 116 R C 2.163 178.456 176.300 -0.012 0.000 1.136 116 R CA 1.297 57.400 56.100 0.005 0.000 0.959 116 R CB -1.258 29.050 30.300 0.014 0.000 0.856 116 R HN 0.453 nan 8.270 nan 0.000 0.437 117 A N 1.638 124.452 122.820 -0.011 0.000 1.841 117 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 117 A C 2.272 179.830 177.584 -0.044 0.000 1.199 117 A CA 1.709 53.734 52.037 -0.021 0.000 0.621 117 A CB -0.667 18.325 19.000 -0.014 0.000 0.835 117 A HN 0.252 nan 8.150 nan 0.000 0.445 118 M N -0.316 119.248 119.600 -0.060 0.000 2.226 118 M HA -0.282 4.196 4.480 -0.002 0.000 0.257 118 M C 1.991 178.215 176.300 -0.127 0.000 1.070 118 M CA 2.604 57.842 55.300 -0.103 0.000 1.087 118 M CB -0.781 31.743 32.600 -0.128 0.000 1.278 118 M HN 0.601 nan 8.290 nan 0.000 0.426 119 E N -0.258 119.872 120.200 -0.117 0.000 2.209 119 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 119 E C 1.567 178.128 176.600 -0.065 0.000 0.993 119 E CA 1.509 57.846 56.400 -0.106 0.000 0.819 119 E CB -0.398 29.274 29.700 -0.046 0.000 0.745 119 E HN 0.712 nan 8.360 nan 0.000 0.477 120 N N 0.068 118.739 118.700 -0.048 0.000 2.300 120 N HA -0.111 4.627 4.740 -0.002 0.000 0.179 120 N C 1.725 177.213 175.510 -0.036 0.000 1.016 120 N CA 0.249 53.280 53.050 -0.032 0.000 0.876 120 N CB 0.217 38.691 38.487 -0.021 0.000 0.979 120 N HN 0.049 nan 8.380 nan 0.000 0.432 121 E N 1.404 121.574 120.200 -0.049 0.000 2.028 121 E HA -0.072 4.276 4.350 -0.002 0.000 0.191 121 E C 2.086 178.656 176.600 -0.051 0.000 0.988 121 E CA 0.619 56.990 56.400 -0.047 0.000 0.799 121 E CB -0.380 29.288 29.700 -0.054 0.000 0.755 121 E HN 0.350 nan 8.360 nan 0.000 0.447 122 L N 0.460 121.638 121.223 -0.075 0.000 2.270 122 L HA -0.214 4.125 4.340 -0.002 0.000 0.217 122 L C 2.168 179.016 176.870 -0.037 0.000 1.107 122 L CA 1.180 55.977 54.840 -0.072 0.000 0.772 122 L CB -0.420 41.564 42.059 -0.125 0.000 0.902 122 L HN 0.051 nan 8.230 nan 0.000 0.439 123 A N -0.972 121.830 122.820 -0.030 0.000 2.195 123 A HA -0.014 4.305 4.320 -0.002 0.000 0.210 123 A C 2.365 179.942 177.584 -0.012 0.000 1.165 123 A CA 0.819 52.849 52.037 -0.013 0.000 0.806 123 A CB -0.153 18.843 19.000 -0.007 0.000 0.847 123 A HN 0.458 nan 8.150 nan 0.000 0.482 124 S N -0.109 115.580 115.700 -0.018 0.000 2.388 124 S HA 0.049 4.518 4.470 -0.002 0.000 0.223 124 S C 0.953 175.544 174.600 -0.014 0.000 1.034 124 S CA 0.237 58.428 58.200 -0.015 0.000 0.963 124 S CB -0.124 63.065 63.200 -0.018 0.000 0.827 124 S HN 0.283 nan 8.310 nan 0.000 0.481 125 K N 2.458 122.848 120.400 -0.018 0.000 2.107 125 K HA 0.529 4.847 4.320 -0.002 0.000 0.251 125 K C 0.343 176.936 176.600 -0.012 0.000 1.012 125 K CA -0.055 56.222 56.287 -0.017 0.000 0.920 125 K CB 0.976 33.463 32.500 -0.022 0.000 1.033 125 K HN 0.530 nan 8.250 nan 0.000 0.478 126 S N -0.393 115.300 115.700 -0.012 0.000 2.671 126 S HA 0.347 4.816 4.470 -0.002 0.000 0.299 126 S C 0.951 175.544 174.600 -0.012 0.000 1.116 126 S CA -0.992 57.203 58.200 -0.009 0.000 0.912 126 S CB 1.041 64.237 63.200 -0.007 0.000 1.130 126 S HN 0.553 nan 8.310 nan 0.000 0.501 127 L N 1.037 122.254 121.223 -0.010 0.000 2.017 127 L HA -0.070 4.268 4.340 -0.002 0.000 0.208 127 L C 2.669 179.529 176.870 -0.017 0.000 1.073 127 L CA 2.001 56.832 54.840 -0.014 0.000 0.745 127 L CB -0.563 41.491 42.059 -0.009 0.000 0.894 127 L HN 1.029 nan 8.230 nan 0.000 0.432 128 K N 0.143 120.536 120.400 -0.012 0.000 2.044 128 K HA -0.286 4.033 4.320 -0.002 0.000 0.210 128 K C 1.531 178.123 176.600 -0.013 0.000 1.049 128 K CA 2.394 58.674 56.287 -0.011 0.000 0.927 128 K CB -0.182 32.314 32.500 -0.007 0.000 0.713 128 K HN 0.332 nan 8.250 nan 0.000 0.443 129 D N -0.155 120.237 120.400 -0.014 0.000 2.172 129 D HA -0.186 4.452 4.640 -0.002 0.000 0.196 129 D C 1.727 178.015 176.300 -0.020 0.000 0.999 129 D CA 1.828 55.819 54.000 -0.015 0.000 0.856 129 D CB 0.106 40.897 40.800 -0.015 0.000 0.934 129 D HN 0.305 nan 8.370 nan 0.000 0.453 130 V N -2.239 117.660 119.914 -0.026 0.000 2.535 130 V HA 0.069 4.187 4.120 -0.002 0.000 0.246 130 V C 1.050 177.125 176.094 -0.032 0.000 1.045 130 V CA 0.391 62.670 62.300 -0.034 0.000 1.058 130 V CB -0.438 31.355 31.823 -0.051 0.000 0.689 130 V HN 0.049 nan 8.190 nan 0.000 0.461 131 M N 3.020 122.604 119.600 -0.027 0.000 2.538 131 M HA 0.338 4.816 4.480 -0.002 0.000 0.327 131 M C -0.743 175.549 176.300 -0.013 0.000 1.545 131 M CA 0.685 55.973 55.300 -0.021 0.000 1.380 131 M CB -0.876 31.714 32.600 -0.016 0.000 1.657 131 M HN 0.652 nan 8.290 nan 0.000 0.459 132 N N 0.000 118.693 118.700 -0.012 0.000 1.763 132 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 132 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 132 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 132 N HN 0.000 nan 8.380 nan 0.000 0.667