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 3did_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.003 174.990 0.022 0.000 1.270 10 C CA 0.000 59.035 59.018 0.029 0.000 1.963 10 C CB 0.000 27.755 27.740 0.024 0.000 2.134 11 P HA 0.008 nan 4.420 nan 0.000 0.220 11 P C -0.126 177.154 177.300 -0.033 0.000 1.148 11 P CA 0.865 64.007 63.100 0.070 0.000 0.803 11 P CB 0.318 32.081 31.700 0.106 0.000 0.782 12 L N -0.943 120.163 121.223 -0.194 0.000 2.476 12 L HA 0.564 4.900 4.340 -0.007 0.000 0.269 12 L C -1.201 175.562 176.870 -0.180 0.000 0.965 12 L CA -0.745 53.947 54.840 -0.247 0.000 0.845 12 L CB 1.855 43.597 42.059 -0.528 0.000 1.259 12 L HN -0.228 nan 8.230 nan 0.000 0.403 13 M N 5.445 124.952 119.600 -0.156 0.000 2.395 13 M HA 0.636 5.112 4.480 -0.007 0.000 0.307 13 M C -1.871 174.315 176.300 -0.190 0.000 1.091 13 M CA -0.604 54.563 55.300 -0.222 0.000 0.919 13 M CB 2.143 34.577 32.600 -0.277 0.000 1.662 13 M HN 0.380 nan 8.290 nan 0.000 0.440 14 V N 4.655 124.449 119.914 -0.200 0.000 2.495 14 V HA 0.565 4.681 4.120 -0.007 0.000 0.298 14 V C -0.506 175.499 176.094 -0.148 0.000 1.031 14 V CA -0.784 61.428 62.300 -0.146 0.000 0.871 14 V CB 1.966 33.718 31.823 -0.118 0.000 0.988 14 V HN 0.839 nan 8.190 nan 0.000 0.432 15 K N 3.369 123.703 120.400 -0.110 0.000 2.378 15 K HA 0.800 5.116 4.320 -0.007 0.000 0.252 15 K C -1.900 174.659 176.600 -0.068 0.000 0.931 15 K CA -0.514 55.720 56.287 -0.088 0.000 0.794 15 K CB 2.284 34.742 32.500 -0.070 0.000 1.181 15 K HN 0.478 nan 8.250 nan 0.000 0.425 16 V N 5.595 125.467 119.914 -0.070 0.000 2.483 16 V HA 0.445 4.561 4.120 -0.007 0.000 0.297 16 V C -0.670 175.393 176.094 -0.053 0.000 1.027 16 V CA -0.868 61.386 62.300 -0.077 0.000 0.855 16 V CB 1.345 33.089 31.823 -0.133 0.000 0.995 16 V HN 0.670 nan 8.190 nan 0.000 0.424 17 L N 3.229 124.444 121.223 -0.014 0.000 2.346 17 L HA 0.609 4.945 4.340 -0.007 0.000 0.276 17 L C -0.454 176.461 176.870 0.075 0.000 1.006 17 L CA -0.610 54.247 54.840 0.029 0.000 0.817 17 L CB 2.065 44.152 42.059 0.046 0.000 1.272 17 L HN 0.531 nan 8.230 nan 0.000 0.421 18 D N 2.000 122.474 120.400 0.123 0.000 2.365 18 D HA 0.279 4.915 4.640 -0.007 0.000 0.237 18 D C 0.599 177.046 176.300 0.245 0.000 1.190 18 D CA -0.173 53.983 54.000 0.261 0.000 0.867 18 D CB 2.004 42.989 40.800 0.308 0.000 1.050 18 D HN 0.620 nan 8.370 nan 0.000 0.491 19 A N 3.359 126.335 122.820 0.259 0.000 2.208 19 A HA 0.038 4.354 4.320 -0.007 0.000 0.209 19 A C 1.877 179.556 177.584 0.158 0.000 1.161 19 A CA 0.336 52.476 52.037 0.171 0.000 0.782 19 A CB 0.152 19.233 19.000 0.136 0.000 0.816 19 A HN 0.491 nan 8.150 nan 0.000 0.477 20 V N -0.529 119.522 119.914 0.229 0.000 2.500 20 V HA -0.068 4.048 4.120 -0.007 0.000 0.243 20 V C 2.270 178.459 176.094 0.158 0.000 1.039 20 V CA 1.648 64.049 62.300 0.168 0.000 1.053 20 V CB -0.550 31.386 31.823 0.189 0.000 0.695 20 V HN 0.512 nan 8.190 nan 0.000 0.463 21 R N 0.170 120.788 120.500 0.196 0.000 2.312 21 R HA 0.319 4.655 4.340 -0.007 0.000 0.205 21 R C 1.238 177.599 176.300 0.101 0.000 0.904 21 R CA 0.588 56.767 56.100 0.132 0.000 1.052 21 R CB 0.419 30.796 30.300 0.128 0.000 1.014 21 R HN 0.521 nan 8.270 nan 0.000 0.503 22 G N 2.156 111.022 108.800 0.110 0.000 2.351 22 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.297 22 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.297 22 G C -0.235 174.709 174.900 0.074 0.000 1.054 22 G CA 0.533 45.683 45.100 0.083 0.000 1.123 22 G HN 0.424 nan 8.290 nan 0.000 0.512 23 S N -0.946 114.805 115.700 0.086 0.000 2.588 23 S HA 0.875 5.341 4.470 -0.007 0.000 0.269 23 S C -2.968 171.674 174.600 0.070 0.000 1.157 23 S CA -1.050 57.192 58.200 0.070 0.000 0.824 23 S CB 3.008 66.250 63.200 0.070 0.000 1.126 23 S HN 0.359 nan 8.310 nan 0.000 0.464 24 P HA 0.355 nan 4.420 nan 0.000 0.271 24 P C -0.736 176.588 177.300 0.040 0.000 1.218 24 P CA -0.071 63.048 63.100 0.032 0.000 0.780 24 P CB 0.347 32.059 31.700 0.020 0.000 0.901 25 A N 4.564 127.379 122.820 -0.008 0.000 2.310 25 A HA 0.437 4.753 4.320 -0.007 0.000 0.300 25 A C 0.299 177.853 177.584 -0.051 0.000 1.269 25 A CA -0.556 51.446 52.037 -0.058 0.000 0.909 25 A CB -0.563 18.246 19.000 -0.318 0.000 1.144 25 A HN 0.484 nan 8.150 nan 0.000 0.540 26 I N 2.523 123.109 120.570 0.027 0.000 2.412 26 I HA 0.214 4.380 4.170 -0.007 0.000 0.296 26 I C 0.963 177.084 176.117 0.006 0.000 0.987 26 I CA -0.465 60.841 61.300 0.011 0.000 1.180 26 I CB 1.353 39.368 38.000 0.025 0.000 1.340 26 I HN 0.954 nan 8.210 nan 0.000 0.455 27 N N 3.479 122.167 118.700 -0.019 0.000 2.735 27 N HA -0.153 4.582 4.740 -0.007 0.000 0.248 27 N C -1.115 174.372 175.510 -0.038 0.000 1.083 27 N CA -0.046 52.988 53.050 -0.025 0.000 0.703 27 N CB -0.189 38.292 38.487 -0.011 0.000 1.005 27 N HN 0.265 nan 8.380 nan 0.000 0.550 28 V N 1.173 121.040 119.914 -0.077 0.000 2.481 28 V HA 0.604 4.720 4.120 -0.007 0.000 0.286 28 V C 0.896 176.918 176.094 -0.119 0.000 1.042 28 V CA -0.254 61.978 62.300 -0.114 0.000 0.928 28 V CB 1.500 33.185 31.823 -0.230 0.000 0.986 28 V HN 0.378 nan 8.190 nan 0.000 0.462 29 A N 4.928 127.684 122.820 -0.106 0.000 2.401 29 A HA 0.625 4.941 4.320 -0.007 0.000 0.259 29 A C -0.443 177.020 177.584 -0.202 0.000 1.103 29 A CA -0.200 51.740 52.037 -0.160 0.000 0.789 29 A CB 0.397 19.335 19.000 -0.103 0.000 1.035 29 A HN 0.711 nan 8.150 nan 0.000 0.491 30 V N 4.909 124.631 119.914 -0.321 0.000 2.483 30 V HA 0.370 4.486 4.120 -0.007 0.000 0.297 30 V C -0.586 175.243 176.094 -0.442 0.000 1.027 30 V CA -0.597 61.543 62.300 -0.267 0.000 0.855 30 V CB 1.390 33.104 31.823 -0.182 0.000 0.995 30 V HN 0.944 nan 8.190 nan 0.000 0.424 31 H N 3.164 122.163 119.070 -0.119 0.000 2.489 31 H HA 0.651 5.202 4.556 -0.008 0.000 0.343 31 H C -0.999 174.147 175.328 -0.302 0.000 1.086 31 H CA -0.542 55.355 56.048 -0.252 0.000 1.198 31 H CB 2.526 32.120 29.762 -0.280 0.000 1.490 31 H HN 0.411 nan 8.280 nan 0.000 0.504 32 V N 4.455 124.206 119.914 -0.273 0.000 2.513 32 V HA 0.357 4.473 4.120 -0.007 0.000 0.299 32 V C -0.432 175.509 176.094 -0.254 0.000 1.035 32 V CA -0.641 61.592 62.300 -0.111 0.000 0.889 32 V CB 1.056 32.945 31.823 0.109 0.000 0.988 32 V HN 0.496 nan 8.190 nan 0.000 0.440 33 F N 2.502 122.518 119.950 0.110 0.000 2.598 33 F HA 0.748 5.272 4.527 -0.005 0.000 0.327 33 F C 0.201 176.098 175.800 0.161 0.000 1.057 33 F CA -0.857 57.242 58.000 0.165 0.000 0.957 33 F CB 1.863 40.899 39.000 0.060 0.000 1.278 33 F HN 0.324 nan 8.300 nan 0.000 0.484 34 R N 1.460 122.169 120.500 0.347 0.000 2.621 34 R HA 0.437 4.773 4.340 -0.007 0.000 0.292 34 R C -1.189 175.156 176.300 0.075 0.000 0.969 34 R CA -1.075 54.994 56.100 -0.052 0.000 0.887 34 R CB 1.641 31.670 30.300 -0.452 0.000 1.180 34 R HN 0.538 nan 8.270 nan 0.000 0.450 35 K N 2.805 123.120 120.400 -0.142 0.000 2.402 35 K HA 0.236 4.552 4.320 -0.007 0.000 0.285 35 K C -0.826 175.611 176.600 -0.272 0.000 1.054 35 K CA 0.196 56.220 56.287 -0.437 0.000 1.001 35 K CB 0.907 33.036 32.500 -0.618 0.000 0.946 35 K HN 0.627 nan 8.250 nan 0.000 0.473 36 A N 3.818 126.508 122.820 -0.217 0.000 2.239 36 A HA 0.608 4.923 4.320 -0.007 0.000 0.303 36 A C 1.270 178.771 177.584 -0.139 0.000 1.114 36 A CA 0.112 52.072 52.037 -0.128 0.000 0.871 36 A CB 0.226 19.189 19.000 -0.061 0.000 1.201 36 A HN 0.880 nan 8.150 nan 0.000 0.506 37 A N 0.214 122.979 122.820 -0.091 0.000 1.903 37 A HA -0.224 4.091 4.320 -0.007 0.000 0.219 37 A C 1.294 178.823 177.584 -0.092 0.000 1.191 37 A CA 2.456 54.444 52.037 -0.081 0.000 0.638 37 A CB -0.874 18.095 19.000 -0.052 0.000 0.823 37 A HN 0.916 nan 8.150 nan 0.000 0.451 38 D N -1.754 118.593 120.400 -0.089 0.000 2.325 38 D HA 0.084 4.720 4.640 -0.007 0.000 0.234 38 D C -0.122 176.102 176.300 -0.126 0.000 1.122 38 D CA 0.510 54.457 54.000 -0.089 0.000 0.850 38 D CB -0.538 40.223 40.800 -0.064 0.000 0.921 38 D HN 0.495 nan 8.370 nan 0.000 0.513 39 D N -0.498 119.795 120.400 -0.178 0.000 3.079 39 D HA -0.163 4.472 4.640 -0.007 0.000 0.214 39 D C -0.015 176.079 176.300 -0.344 0.000 1.145 39 D CA 1.469 55.312 54.000 -0.263 0.000 0.958 39 D CB -1.802 38.871 40.800 -0.212 0.000 1.117 39 D HN 0.581 nan 8.370 nan 0.000 0.416 40 T N -2.997 111.396 114.554 -0.268 0.000 2.881 40 T HA 0.451 4.797 4.350 -0.007 0.000 0.278 40 T C 0.132 174.662 174.700 -0.283 0.000 0.982 40 T CA -0.679 61.269 62.100 -0.253 0.000 0.989 40 T CB 1.144 69.955 68.868 -0.096 0.000 1.058 40 T HN 0.158 nan 8.240 nan 0.000 0.529 41 W N 1.159 122.402 121.300 -0.095 0.000 2.388 41 W HA 0.371 5.025 4.660 -0.011 0.000 0.308 41 W C 0.767 177.331 176.519 0.074 0.000 1.263 41 W CA -0.607 56.690 57.345 -0.080 0.000 1.286 41 W CB 0.454 29.719 29.460 -0.324 0.000 1.294 41 W HN 0.738 nan 8.180 nan 0.000 0.493 42 E N 5.612 126.043 120.200 0.386 0.000 2.200 42 E HA 0.255 4.601 4.350 -0.007 0.000 0.283 42 E C -2.157 174.727 176.600 0.475 0.000 1.015 42 E CA -2.424 54.180 56.400 0.340 0.000 0.819 42 E CB 1.095 30.919 29.700 0.207 0.000 1.081 42 E HN 0.011 nan 8.360 nan 0.000 0.397 43 P HA -0.051 nan 4.420 nan 0.000 0.262 43 P C -0.942 176.436 177.300 0.131 0.000 1.182 43 P CA 0.461 63.639 63.100 0.130 0.000 0.761 43 P CB 0.260 32.001 31.700 0.067 0.000 0.795 44 F N 3.557 123.445 119.950 -0.104 0.000 2.549 44 F HA 0.583 5.110 4.527 0.001 0.000 0.275 44 F C 0.132 175.903 175.800 -0.048 0.000 0.990 44 F CA 0.568 58.568 58.000 -0.001 0.000 1.274 44 F CB 0.377 39.450 39.000 0.121 0.000 1.064 44 F HN 0.370 nan 8.300 nan 0.000 0.715 45 A N -0.283 122.436 122.820 -0.168 0.000 2.608 45 A HA 0.646 4.962 4.320 -0.007 0.000 0.292 45 A C -1.107 176.370 177.584 -0.177 0.000 1.066 45 A CA 0.086 51.988 52.037 -0.225 0.000 0.676 45 A CB 0.675 19.527 19.000 -0.247 0.000 1.277 45 A HN 0.514 nan 8.150 nan 0.000 0.413 46 S N -0.409 115.186 115.700 -0.176 0.000 2.625 46 S HA 0.988 5.454 4.470 -0.007 0.000 0.271 46 S C -0.179 174.307 174.600 -0.189 0.000 1.161 46 S CA 0.081 58.154 58.200 -0.212 0.000 0.820 46 S CB 1.348 64.420 63.200 -0.213 0.000 1.137 46 S HN 2.692 nan 8.310 nan 0.000 0.470 47 G N 0.347 109.013 108.800 -0.224 0.000 2.428 47 G HA2 0.562 4.518 3.960 -0.007 0.000 0.304 47 G HA3 0.562 4.518 3.960 -0.007 0.000 0.304 47 G C -2.298 172.500 174.900 -0.170 0.000 1.303 47 G CA -0.870 44.133 45.100 -0.162 0.000 0.825 47 G HN 0.756 nan 8.290 nan 0.000 0.484 48 K N 0.349 120.678 120.400 -0.119 0.000 2.371 48 K HA 0.622 4.938 4.320 -0.007 0.000 0.251 48 K C 0.157 176.708 176.600 -0.080 0.000 0.934 48 K CA -0.596 55.628 56.287 -0.104 0.000 0.798 48 K CB 2.048 34.500 32.500 -0.079 0.000 1.204 48 K HN 0.827 nan 8.250 nan 0.000 0.427 49 T N -0.603 113.901 114.554 -0.083 0.000 2.932 49 T HA 0.088 4.434 4.350 -0.007 0.000 0.312 49 T C 0.763 175.442 174.700 -0.035 0.000 1.071 49 T CA -0.618 61.444 62.100 -0.064 0.000 1.128 49 T CB 0.899 69.719 68.868 -0.080 0.000 0.984 49 T HN 0.558 nan 8.240 nan 0.000 0.549 50 S N 1.693 117.385 115.700 -0.012 0.000 2.632 50 S HA 0.223 4.689 4.470 -0.007 0.000 0.267 50 S C 1.157 175.757 174.600 -0.001 0.000 1.193 50 S CA -0.814 57.386 58.200 0.001 0.000 1.003 50 S CB 0.353 63.567 63.200 0.024 0.000 1.073 50 S HN 0.751 nan 8.310 nan 0.000 0.553 51 E N 0.712 120.914 120.200 0.002 0.000 2.265 51 E HA -0.080 4.266 4.350 -0.007 0.000 0.196 51 E C 1.911 178.517 176.600 0.009 0.000 0.996 51 E CA 1.291 57.693 56.400 0.004 0.000 0.832 51 E CB -0.356 29.345 29.700 0.001 0.000 0.756 51 E HN 0.759 nan 8.360 nan 0.000 0.491 52 S N -1.027 114.682 115.700 0.014 0.000 2.575 52 S HA 0.225 4.691 4.470 -0.007 0.000 0.215 52 S C 1.507 176.115 174.600 0.014 0.000 0.966 52 S CA 0.498 58.709 58.200 0.019 0.000 0.911 52 S CB 0.392 63.611 63.200 0.031 0.000 0.780 52 S HN 0.257 nan 8.310 nan 0.000 0.514 53 G N 0.634 109.434 108.800 0.001 0.000 2.148 53 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.254 53 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.254 53 G C -0.290 174.589 174.900 -0.034 0.000 0.981 53 G CA 0.309 45.396 45.100 -0.021 0.000 0.670 53 G HN 0.630 nan 8.290 nan 0.000 0.528 54 E N -0.885 119.309 120.200 -0.010 0.000 2.202 54 E HA 0.667 5.013 4.350 -0.007 0.000 0.272 54 E C -0.797 175.775 176.600 -0.046 0.000 0.951 54 E CA -1.049 55.327 56.400 -0.040 0.000 0.813 54 E CB 2.164 31.900 29.700 0.060 0.000 1.151 54 E HN 0.208 nan 8.360 nan 0.000 0.398 55 L N 3.393 124.514 121.223 -0.170 0.000 2.388 55 L HA 0.282 4.618 4.340 -0.007 0.000 0.267 55 L C -1.246 175.484 176.870 -0.232 0.000 0.995 55 L CA -0.258 54.504 54.840 -0.130 0.000 0.864 55 L CB 0.528 42.512 42.059 -0.125 0.000 1.216 55 L HN 0.562 nan 8.230 nan 0.000 0.430 56 H N 3.003 122.034 119.070 -0.065 0.000 2.615 56 H HA 0.575 5.128 4.556 -0.006 0.000 0.346 56 H C 0.767 176.053 175.328 -0.070 0.000 1.200 56 H CA -0.167 55.844 56.048 -0.063 0.000 1.264 56 H CB 1.860 31.593 29.762 -0.049 0.000 1.699 56 H HN 0.772 nan 8.280 nan 0.000 0.567 57 G N 0.660 109.489 108.800 0.047 0.000 2.148 57 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.254 57 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.254 57 G C 1.084 175.948 174.900 -0.059 0.000 0.981 57 G CA 0.537 45.633 45.100 -0.008 0.000 0.670 57 G HN 0.536 nan 8.290 nan 0.000 0.528 58 L N -0.812 120.357 121.223 -0.089 0.000 2.046 58 L HA 0.158 4.494 4.340 -0.007 0.000 0.208 58 L C 1.788 178.564 176.870 -0.156 0.000 1.077 58 L CA 2.127 56.890 54.840 -0.127 0.000 0.747 58 L CB -0.145 41.832 42.059 -0.137 0.000 0.896 58 L HN 0.480 nan 8.230 nan 0.000 0.432 59 T N -2.450 112.019 114.554 -0.142 0.000 2.681 59 T HA 0.445 4.791 4.350 -0.007 0.000 0.296 59 T C -0.930 173.737 174.700 -0.056 0.000 1.157 59 T CA -0.204 61.817 62.100 -0.132 0.000 1.025 59 T CB 1.680 70.485 68.868 -0.105 0.000 1.441 59 T HN 0.165 nan 8.240 nan 0.000 0.504 60 T N -1.105 113.455 114.554 0.010 0.000 2.924 60 T HA 0.513 4.859 4.350 -0.007 0.000 0.291 60 T C 0.958 175.743 174.700 0.142 0.000 1.045 60 T CA -0.624 61.510 62.100 0.056 0.000 1.015 60 T CB 1.766 70.659 68.868 0.043 0.000 1.103 60 T HN 0.700 nan 8.240 nan 0.000 0.496 61 E N 0.280 120.561 120.200 0.135 0.000 2.097 61 E HA -0.281 4.065 4.350 -0.007 0.000 0.196 61 E C 1.756 178.466 176.600 0.184 0.000 1.000 61 E CA 1.895 58.402 56.400 0.179 0.000 0.804 61 E CB -0.003 29.774 29.700 0.129 0.000 0.740 61 E HN 0.848 nan 8.360 nan 0.000 0.454 62 E N 0.603 120.885 120.200 0.137 0.000 2.077 62 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 62 E C 1.761 178.461 176.600 0.168 0.000 0.989 62 E CA 1.627 58.102 56.400 0.125 0.000 0.800 62 E CB 0.022 29.773 29.700 0.084 0.000 0.746 62 E HN 0.294 nan 8.360 nan 0.000 0.452 63 E N -0.902 119.418 120.200 0.200 0.000 2.208 63 E HA -0.093 4.253 4.350 -0.007 0.000 0.193 63 E C -0.054 176.852 176.600 0.510 0.000 0.988 63 E CA 0.111 56.676 56.400 0.275 0.000 0.828 63 E CB -0.026 29.779 29.700 0.175 0.000 0.763 63 E HN 0.194 nan 8.360 nan 0.000 0.478 64 F N 2.495 122.607 119.950 0.270 0.000 2.573 64 F HA 0.121 4.644 4.527 -0.007 0.000 0.349 64 F C 0.146 176.031 175.800 0.143 0.000 1.213 64 F CA -1.484 56.657 58.000 0.233 0.000 1.300 64 F CB -0.482 38.595 39.000 0.129 0.000 1.661 64 F HN -0.318 nan 8.300 nan 0.000 0.616 65 V N 0.796 120.796 119.914 0.144 0.000 3.083 65 V HA 0.346 4.462 4.120 -0.007 0.000 0.306 65 V C 0.505 176.534 176.094 -0.107 0.000 1.077 65 V CA -1.095 61.208 62.300 0.006 0.000 1.073 65 V CB 0.576 32.436 31.823 0.061 0.000 1.081 65 V HN 0.461 nan 8.190 nan 0.000 0.474 66 E N 1.144 121.284 120.200 -0.100 0.000 2.467 66 E HA 0.452 4.798 4.350 -0.007 0.000 0.264 66 E C 0.393 176.945 176.600 -0.080 0.000 1.020 66 E CA 1.016 57.358 56.400 -0.098 0.000 0.945 66 E CB 0.477 30.142 29.700 -0.058 0.000 0.942 66 E HN 1.233 nan 8.360 nan 0.000 0.449 67 G N 1.372 110.122 108.800 -0.083 0.000 2.343 67 G HA2 0.208 4.164 3.960 -0.007 0.000 0.289 67 G HA3 0.208 4.164 3.960 -0.007 0.000 0.289 67 G C -1.457 173.298 174.900 -0.241 0.000 1.295 67 G CA -1.067 43.911 45.100 -0.203 0.000 0.869 67 G HN 0.388 nan 8.290 nan 0.000 0.522 68 I N 0.815 121.167 120.570 -0.364 0.000 2.339 68 I HA 0.490 4.656 4.170 -0.007 0.000 0.290 68 I C -0.985 174.925 176.117 -0.344 0.000 0.994 68 I CA -0.636 60.516 61.300 -0.246 0.000 1.191 68 I CB 1.404 39.333 38.000 -0.119 0.000 1.343 68 I HN 0.420 nan 8.210 nan 0.000 0.458 69 Y N 5.051 125.141 120.300 -0.350 0.000 2.429 69 Y HA 0.491 5.037 4.550 -0.005 0.000 0.342 69 Y C -0.057 175.630 175.900 -0.355 0.000 1.004 69 Y CA -0.798 57.071 58.100 -0.385 0.000 1.075 69 Y CB 2.018 39.997 38.460 -0.801 0.000 1.214 69 Y HN 0.384 nan 8.280 nan 0.000 0.455 70 K N 2.136 122.424 120.400 -0.187 0.000 2.345 70 K HA 0.696 5.011 4.320 -0.007 0.000 0.255 70 K C -1.919 174.652 176.600 -0.047 0.000 0.934 70 K CA -0.633 55.447 56.287 -0.346 0.000 0.801 70 K CB 1.393 33.218 32.500 -1.125 0.000 1.137 70 K HN 0.531 nan 8.250 nan 0.000 0.424 71 V N 4.011 123.942 119.914 0.029 0.000 2.370 71 V HA 0.258 4.374 4.120 -0.007 0.000 0.283 71 V C -0.363 175.732 176.094 0.002 0.000 1.023 71 V CA -0.600 61.736 62.300 0.061 0.000 0.857 71 V CB 1.240 33.125 31.823 0.104 0.000 0.985 71 V HN 0.805 nan 8.190 nan 0.000 0.443 72 E N 4.999 125.214 120.200 0.025 0.000 2.145 72 E HA 0.547 4.893 4.350 -0.007 0.000 0.270 72 E C -1.323 175.283 176.600 0.010 0.000 0.906 72 E CA -0.630 55.765 56.400 -0.010 0.000 0.761 72 E CB 1.424 31.126 29.700 0.004 0.000 1.116 72 E HN 0.629 nan 8.360 nan 0.000 0.408 73 I N 3.660 124.225 120.570 -0.009 0.000 2.339 73 I HA 0.187 4.353 4.170 -0.007 0.000 0.290 73 I C -0.354 175.785 176.117 0.036 0.000 0.994 73 I CA -0.829 60.453 61.300 -0.030 0.000 1.191 73 I CB 1.401 39.339 38.000 -0.103 0.000 1.343 73 I HN 0.333 nan 8.210 nan 0.000 0.458 74 D N 4.204 124.629 120.400 0.042 0.000 2.348 74 D HA 0.188 4.824 4.640 -0.007 0.000 0.253 74 D C 0.946 177.227 176.300 -0.031 0.000 1.161 74 D CA 0.241 54.290 54.000 0.082 0.000 0.876 74 D CB 1.263 42.120 40.800 0.095 0.000 1.160 74 D HN 0.683 nan 8.370 nan 0.000 0.459 75 T N -1.264 113.272 114.554 -0.030 0.000 3.111 75 T HA 0.108 4.453 4.350 -0.007 0.000 0.284 75 T C 1.398 176.103 174.700 0.007 0.000 0.983 75 T CA -0.470 61.608 62.100 -0.037 0.000 0.900 75 T CB 0.390 69.296 68.868 0.063 0.000 1.132 75 T HN 0.172 nan 8.240 nan 0.000 0.531 76 K N 2.663 123.041 120.400 -0.035 0.000 2.015 76 K HA -0.183 4.133 4.320 -0.007 0.000 0.220 76 K C 2.135 178.753 176.600 0.029 0.000 1.055 76 K CA 2.394 58.666 56.287 -0.024 0.000 0.951 76 K CB -0.246 32.220 32.500 -0.057 0.000 0.725 76 K HN 0.489 nan 8.250 nan 0.000 0.449 77 S N -1.232 114.473 115.700 0.008 0.000 2.540 77 S HA 0.006 4.472 4.470 -0.007 0.000 0.218 77 S C 1.482 176.052 174.600 -0.051 0.000 0.977 77 S CA -0.433 57.768 58.200 0.002 0.000 0.918 77 S CB -0.149 63.047 63.200 -0.007 0.000 0.806 77 S HN 0.426 nan 8.310 nan 0.000 0.496 78 Y N 1.433 121.578 120.300 -0.258 0.000 2.315 78 Y HA -0.028 4.518 4.550 -0.006 0.000 0.288 78 Y C 1.140 176.709 175.900 -0.552 0.000 1.154 78 Y CA 1.297 59.097 58.100 -0.500 0.000 1.229 78 Y CB -0.230 37.784 38.460 -0.743 0.000 0.980 78 Y HN 0.425 nan 8.280 nan 0.000 0.540 79 W N -0.690 120.608 121.300 -0.003 0.000 3.211 79 W HA 0.172 4.827 4.660 -0.009 0.000 0.292 79 W C 2.188 178.682 176.519 -0.041 0.000 1.268 79 W CA -0.247 57.084 57.345 -0.023 0.000 1.702 79 W CB 0.086 29.580 29.460 0.057 0.000 1.092 79 W HN -0.209 nan 8.180 nan 0.000 0.643 80 K N 1.296 121.753 120.400 0.094 0.000 2.103 80 K HA -0.157 4.159 4.320 -0.007 0.000 0.207 80 K C 2.173 178.803 176.600 0.051 0.000 1.048 80 K CA 1.717 58.047 56.287 0.071 0.000 0.930 80 K CB -0.203 32.310 32.500 0.022 0.000 0.716 80 K HN 0.081 nan 8.250 nan 0.000 0.444 81 A N 0.342 123.170 122.820 0.013 0.000 2.119 81 A HA -0.027 4.289 4.320 -0.007 0.000 0.217 81 A C 1.868 179.473 177.584 0.034 0.000 1.153 81 A CA 0.712 52.751 52.037 0.003 0.000 0.692 81 A CB -0.318 18.659 19.000 -0.038 0.000 0.799 81 A HN 0.303 nan 8.150 nan 0.000 0.458 82 L N -1.540 119.731 121.223 0.081 0.000 2.313 82 L HA 0.059 4.395 4.340 -0.007 0.000 0.214 82 L C 1.756 178.673 176.870 0.079 0.000 1.119 82 L CA 0.973 55.873 54.840 0.101 0.000 0.809 82 L CB -0.209 41.958 42.059 0.180 0.000 0.933 82 L HN 0.607 nan 8.230 nan 0.000 0.449 83 G N 0.816 109.664 108.800 0.080 0.000 2.132 83 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.234 83 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.234 83 G C -0.030 174.916 174.900 0.077 0.000 0.989 83 G CA 0.052 45.191 45.100 0.065 0.000 0.676 83 G HN 0.315 nan 8.290 nan 0.000 0.522 84 I N 0.445 121.082 120.570 0.111 0.000 2.582 84 I HA 0.538 4.704 4.170 -0.007 0.000 0.292 84 I C 0.136 176.346 176.117 0.154 0.000 1.066 84 I CA -0.912 60.458 61.300 0.117 0.000 1.053 84 I CB 2.274 40.325 38.000 0.085 0.000 1.241 84 I HN 0.081 nan 8.210 nan 0.000 0.421 85 S N 6.729 122.515 115.700 0.145 0.000 2.457 85 S HA 0.542 5.008 4.470 -0.007 0.000 0.289 85 S C -2.214 172.435 174.600 0.082 0.000 1.163 85 S CA -1.294 56.983 58.200 0.129 0.000 1.078 85 S CB 0.794 64.056 63.200 0.103 0.000 0.987 85 S HN 0.373 nan 8.310 nan 0.000 0.482 86 P HA 0.180 nan 4.420 nan 0.000 0.277 86 P C 1.170 178.197 177.300 -0.456 0.000 1.271 86 P CA -0.586 62.346 63.100 -0.279 0.000 0.795 86 P CB 0.445 32.144 31.700 -0.001 0.000 1.101 87 M N -1.467 117.660 119.600 -0.788 0.000 2.346 87 M HA -0.071 4.405 4.480 -0.007 0.000 0.263 87 M C 0.187 176.463 176.300 -0.039 0.000 1.064 87 M CA 1.747 56.774 55.300 -0.455 0.000 1.083 87 M CB -0.719 31.660 32.600 -0.368 0.000 1.399 87 M HN 0.380 nan 8.290 nan 0.000 0.435 88 H N 0.175 119.171 119.070 -0.123 0.000 3.068 88 H HA 0.163 4.717 4.556 -0.005 0.000 0.342 88 H C -0.140 175.144 175.328 -0.075 0.000 1.284 88 H CA -0.509 55.501 56.048 -0.063 0.000 1.181 88 H CB 1.097 30.852 29.762 -0.013 0.000 1.898 88 H HN 0.205 nan 8.280 nan 0.000 0.540 89 E N 1.762 121.550 120.200 -0.687 0.000 2.472 89 E HA -0.057 4.289 4.350 -0.007 0.000 0.200 89 E C -0.505 175.671 176.600 -0.707 0.000 1.046 89 E CA 0.880 56.895 56.400 -0.642 0.000 0.871 89 E CB 0.190 29.515 29.700 -0.624 0.000 0.806 89 E HN 0.636 nan 8.360 nan 0.000 0.533 90 H N -0.562 118.249 119.070 -0.432 0.000 2.894 90 H HA 0.668 5.220 4.556 -0.007 0.000 0.368 90 H C -1.024 174.296 175.328 -0.014 0.000 1.181 90 H CA -0.700 55.266 56.048 -0.137 0.000 1.146 90 H CB 1.880 31.607 29.762 -0.058 0.000 1.839 90 H HN 0.163 nan 8.280 nan 0.000 0.557 91 A N 1.792 124.645 122.820 0.056 0.000 2.288 91 A HA 0.430 4.746 4.320 -0.007 0.000 0.320 91 A C -0.617 176.880 177.584 -0.144 0.000 1.217 91 A CA -0.811 51.131 52.037 -0.158 0.000 0.840 91 A CB 0.542 19.323 19.000 -0.365 0.000 1.179 91 A HN 0.692 nan 8.150 nan 0.000 0.504 92 E N 1.569 121.684 120.200 -0.141 0.000 2.222 92 E HA 0.558 4.904 4.350 -0.007 0.000 0.267 92 E C -1.024 175.556 176.600 -0.032 0.000 0.884 92 E CA -0.870 55.488 56.400 -0.070 0.000 0.764 92 E CB 1.729 31.400 29.700 -0.048 0.000 1.169 92 E HN 0.895 nan 8.360 nan 0.000 0.413 93 V N -0.456 119.462 119.914 0.007 0.000 2.525 93 V HA 0.553 4.669 4.120 -0.007 0.000 0.299 93 V C -0.749 175.435 176.094 0.150 0.000 1.034 93 V CA -0.778 61.586 62.300 0.108 0.000 0.863 93 V CB 1.448 33.349 31.823 0.129 0.000 0.999 93 V HN 0.481 nan 8.190 nan 0.000 0.423 94 V N 7.277 127.286 119.914 0.159 0.000 2.439 94 V HA 0.703 4.819 4.120 -0.007 0.000 0.282 94 V C -0.078 176.186 176.094 0.283 0.000 1.039 94 V CA -0.196 62.198 62.300 0.156 0.000 0.913 94 V CB 0.977 32.887 31.823 0.144 0.000 0.983 94 V HN 1.040 nan 8.190 nan 0.000 0.460 95 F N 1.269 121.300 119.950 0.135 0.000 2.599 95 F HA 0.781 5.305 4.527 -0.004 0.000 0.311 95 F C -0.285 175.598 175.800 0.139 0.000 1.076 95 F CA -0.787 57.293 58.000 0.133 0.000 0.937 95 F CB 1.635 40.714 39.000 0.132 0.000 1.282 95 F HN 0.263 nan 8.300 nan 0.000 0.460 96 T N 2.638 117.331 114.554 0.232 0.000 2.744 96 T HA 0.741 5.087 4.350 -0.007 0.000 0.291 96 T C -0.038 174.777 174.700 0.192 0.000 0.957 96 T CA -0.159 62.010 62.100 0.116 0.000 1.002 96 T CB 1.041 69.970 68.868 0.101 0.000 0.919 96 T HN 0.952 nan 8.240 nan 0.000 0.468 97 A N 2.967 125.820 122.820 0.055 0.000 2.392 97 A HA 0.587 4.903 4.320 -0.007 0.000 0.283 97 A C 0.973 178.531 177.584 -0.043 0.000 1.197 97 A CA -0.900 51.130 52.037 -0.012 0.000 0.895 97 A CB 0.475 19.251 19.000 -0.374 0.000 1.400 97 A HN 0.744 nan 8.150 nan 0.000 0.461 98 N N 0.838 119.485 118.700 -0.088 0.000 2.635 98 N HA -0.079 4.657 4.740 -0.007 0.000 0.191 98 N C 0.279 175.858 175.510 0.114 0.000 1.155 98 N CA 1.371 54.447 53.050 0.043 0.000 0.927 98 N CB -0.114 38.373 38.487 0.000 0.000 0.976 98 N HN 0.714 nan 8.380 nan 0.000 0.448 99 D N -3.127 117.306 120.400 0.054 0.000 2.531 99 D HA -0.280 4.356 4.640 -0.007 0.000 0.176 99 D C 0.869 177.193 176.300 0.040 0.000 1.217 99 D CA 2.216 56.249 54.000 0.057 0.000 1.125 99 D CB -1.426 39.412 40.800 0.064 0.000 1.148 99 D HN 0.219 nan 8.370 nan 0.000 0.430 100 S N -1.214 114.510 115.700 0.041 0.000 3.313 100 S HA 0.576 5.042 4.470 -0.007 0.000 0.247 100 S C 0.766 175.384 174.600 0.030 0.000 1.058 100 S CA 0.315 58.544 58.200 0.049 0.000 0.794 100 S CB 1.051 64.295 63.200 0.074 0.000 0.842 100 S HN 0.824 nan 8.310 nan 0.000 0.526 101 G N 1.961 110.776 108.800 0.025 0.000 2.630 101 G HA2 0.688 4.644 3.960 -0.007 0.000 0.296 101 G HA3 0.688 4.644 3.960 -0.007 0.000 0.296 101 G C -3.065 171.855 174.900 0.032 0.000 1.285 101 G CA -1.077 44.042 45.100 0.032 0.000 0.958 101 G HN 0.252 nan 8.290 nan 0.000 0.479 102 P HA 0.636 nan 4.420 nan 0.000 0.301 102 P C -1.103 176.253 177.300 0.094 0.000 1.337 102 P CA -0.720 62.425 63.100 0.076 0.000 0.889 102 P CB 2.330 34.082 31.700 0.087 0.000 1.050 103 R N 1.826 122.416 120.500 0.151 0.000 2.892 103 R HA 0.547 4.883 4.340 -0.007 0.000 0.265 103 R C 0.220 176.631 176.300 0.184 0.000 1.025 103 R CA -0.979 55.169 56.100 0.079 0.000 0.982 103 R CB 1.626 31.890 30.300 -0.059 0.000 1.185 103 R HN 0.518 nan 8.270 nan 0.000 0.484 104 R N 0.738 121.271 120.500 0.055 0.000 2.368 104 R HA 0.410 4.746 4.340 -0.007 0.000 0.302 104 R C -0.714 175.560 176.300 -0.043 0.000 1.002 104 R CA -0.364 55.805 56.100 0.115 0.000 0.929 104 R CB 1.008 31.338 30.300 0.050 0.000 1.073 104 R HN 0.467 nan 8.270 nan 0.000 0.464 105 Y N 0.255 120.567 120.300 0.019 0.000 2.393 105 Y HA 0.314 4.860 4.550 -0.007 0.000 0.341 105 Y C 0.144 175.955 175.900 -0.148 0.000 0.988 105 Y CA -0.618 57.425 58.100 -0.094 0.000 1.078 105 Y CB 2.610 40.969 38.460 -0.168 0.000 1.203 105 Y HN 0.428 nan 8.280 nan 0.000 0.453 106 T N 5.162 119.676 114.554 -0.067 0.000 2.809 106 T HA 0.460 4.806 4.350 -0.007 0.000 0.284 106 T C -0.684 173.951 174.700 -0.109 0.000 0.992 106 T CA -0.572 61.474 62.100 -0.090 0.000 0.957 106 T CB 0.529 69.348 68.868 -0.081 0.000 0.942 106 T HN 0.242 nan 8.240 nan 0.000 0.439 107 I N 3.302 123.798 120.570 -0.122 0.000 2.307 107 I HA 0.535 4.701 4.170 -0.007 0.000 0.289 107 I C 0.438 176.514 176.117 -0.067 0.000 1.021 107 I CA -1.049 60.189 61.300 -0.104 0.000 1.224 107 I CB 0.416 38.353 38.000 -0.105 0.000 1.376 107 I HN 0.663 nan 8.210 nan 0.000 0.470 108 A N 5.778 128.574 122.820 -0.040 0.000 2.304 108 A HA 0.877 5.193 4.320 -0.007 0.000 0.323 108 A C -0.170 177.418 177.584 0.006 0.000 1.195 108 A CA -0.497 51.527 52.037 -0.023 0.000 0.826 108 A CB 1.072 20.063 19.000 -0.015 0.000 1.184 108 A HN 0.803 nan 8.150 nan 0.000 0.496 109 A N 3.234 126.055 122.820 0.002 0.000 2.343 109 A HA 0.712 5.028 4.320 -0.007 0.000 0.308 109 A C -0.442 177.171 177.584 0.049 0.000 1.092 109 A CA -0.421 51.635 52.037 0.032 0.000 0.751 109 A CB 0.659 19.648 19.000 -0.020 0.000 1.203 109 A HN 0.806 nan 8.150 nan 0.000 0.452 110 M N 3.833 123.493 119.600 0.099 0.000 2.061 110 M HA 0.365 4.840 4.480 -0.007 0.000 0.346 110 M C -1.122 175.279 176.300 0.168 0.000 1.112 110 M CA 0.105 55.471 55.300 0.111 0.000 1.021 110 M CB 0.745 33.404 32.600 0.098 0.000 1.530 110 M HN 0.508 nan 8.290 nan 0.000 0.437 111 L N 2.346 123.680 121.223 0.185 0.000 2.307 111 L HA 0.607 4.943 4.340 -0.007 0.000 0.284 111 L C -0.143 176.929 176.870 0.337 0.000 1.023 111 L CA -0.416 54.586 54.840 0.270 0.000 0.810 111 L CB 1.699 43.906 42.059 0.247 0.000 1.231 111 L HN 0.642 nan 8.230 nan 0.000 0.423 112 S N 2.466 118.289 115.700 0.206 0.000 2.599 112 S HA 0.448 4.913 4.470 -0.007 0.000 0.294 112 S C -1.974 172.484 174.600 -0.237 0.000 1.094 112 S CA -1.078 57.074 58.200 -0.080 0.000 0.931 112 S CB 2.292 65.459 63.200 -0.055 0.000 1.093 112 S HN 0.366 nan 8.310 nan 0.000 0.488 113 P HA -0.077 nan 4.420 nan 0.000 0.217 113 P C 0.015 177.106 177.300 -0.349 0.000 1.148 113 P CA 1.494 64.236 63.100 -0.597 0.000 0.828 113 P CB 0.033 31.379 31.700 -0.590 0.000 0.783 114 Y N -2.308 117.926 120.300 -0.111 0.000 2.682 114 Y HA 0.441 4.987 4.550 -0.007 0.000 0.251 114 Y C 0.723 176.618 175.900 -0.008 0.000 1.172 114 Y CA -0.147 57.934 58.100 -0.032 0.000 1.186 114 Y CB 0.842 39.271 38.460 -0.051 0.000 1.216 114 Y HN -0.179 nan 8.280 nan 0.000 0.540 115 S N -0.232 115.524 115.700 0.093 0.000 2.588 115 S HA 0.686 5.152 4.470 -0.007 0.000 0.269 115 S C -1.903 172.792 174.600 0.158 0.000 1.157 115 S CA -0.502 57.729 58.200 0.052 0.000 0.824 115 S CB 1.157 64.375 63.200 0.031 0.000 1.126 115 S HN 0.202 nan 8.310 nan 0.000 0.464 116 Y N -0.687 119.640 120.300 0.046 0.000 2.677 116 Y HA 0.757 5.300 4.550 -0.012 0.000 0.334 116 Y C -1.127 174.801 175.900 0.046 0.000 1.196 116 Y CA -0.891 57.241 58.100 0.054 0.000 1.059 116 Y CB 0.913 39.413 38.460 0.067 0.000 1.315 116 Y HN 0.582 nan 8.280 nan 0.000 0.455 117 S N 0.884 116.743 115.700 0.265 0.000 2.779 117 S HA 0.623 5.089 4.470 -0.007 0.000 0.293 117 S C -1.098 173.623 174.600 0.202 0.000 1.150 117 S CA -0.429 57.859 58.200 0.146 0.000 1.057 117 S CB 1.365 64.616 63.200 0.084 0.000 1.021 117 S HN 1.044 nan 8.310 nan 0.000 0.485 118 T N 2.060 116.736 114.554 0.203 0.000 2.863 118 T HA 0.755 5.101 4.350 -0.007 0.000 0.285 118 T C -1.015 173.744 174.700 0.099 0.000 1.009 118 T CA -0.177 62.022 62.100 0.163 0.000 0.989 118 T CB 1.609 70.609 68.868 0.221 0.000 1.004 118 T HN 0.684 nan 8.240 nan 0.000 0.455 119 T N 3.043 117.632 114.554 0.058 0.000 2.921 119 T HA 0.709 5.055 4.350 -0.007 0.000 0.297 119 T C -0.743 173.957 174.700 -0.000 0.000 1.013 119 T CA -0.622 61.497 62.100 0.031 0.000 0.990 119 T CB 1.472 70.351 68.868 0.019 0.000 1.023 119 T HN 0.839 nan 8.240 nan 0.000 0.447 120 A N 2.812 125.627 122.820 -0.010 0.000 2.260 120 A HA 0.703 5.019 4.320 -0.007 0.000 0.314 120 A C -0.245 177.297 177.584 -0.070 0.000 1.257 120 A CA -0.567 51.436 52.037 -0.057 0.000 0.871 120 A CB 0.367 19.347 19.000 -0.033 0.000 1.166 120 A HN 0.694 nan 8.150 nan 0.000 0.522 121 V N 3.967 123.822 119.914 -0.098 0.000 2.347 121 V HA 0.383 4.499 4.120 -0.007 0.000 0.280 121 V C -0.277 175.698 176.094 -0.198 0.000 1.021 121 V CA -0.391 61.842 62.300 -0.111 0.000 0.847 121 V CB 1.243 33.017 31.823 -0.081 0.000 0.990 121 V HN 0.601 nan 8.190 nan 0.000 0.444 122 V N 4.707 124.477 119.914 -0.239 0.000 2.409 122 V HA 0.671 4.787 4.120 -0.007 0.000 0.291 122 V C 0.210 176.158 176.094 -0.245 0.000 1.020 122 V CA -0.351 61.708 62.300 -0.402 0.000 0.848 122 V CB 1.939 33.462 31.823 -0.501 0.000 0.990 122 V HN 1.007 nan 8.190 nan 0.000 0.430 123 T N 1.411 115.835 114.554 -0.215 0.000 2.907 123 T HA 0.647 4.993 4.350 -0.007 0.000 0.292 123 T C -0.635 174.015 174.700 -0.083 0.000 1.043 123 T CA -0.759 61.273 62.100 -0.115 0.000 1.003 123 T CB 2.288 71.111 68.868 -0.076 0.000 1.084 123 T HN 0.575 nan 8.240 nan 0.000 0.483 124 N N 0.000 118.671 118.700 -0.049 0.000 1.763 124 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 124 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 124 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667