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 2b9a_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT 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 0.000 175.025 174.990 0.058 0.000 1.270 10 C CA 0.000 59.051 59.018 0.054 0.000 1.963 10 C CB 0.000 27.770 27.740 0.050 0.000 2.134 11 P HA 0.201 nan 4.420 nan 0.000 0.230 11 P C 0.030 177.381 177.300 0.084 0.000 1.168 11 P CA 0.881 64.069 63.100 0.146 0.000 0.793 11 P CB 0.755 32.624 31.700 0.282 0.000 0.851 12 L N -0.039 121.111 121.223 -0.121 0.000 2.439 12 L HA 0.554 4.894 4.340 0.000 0.000 0.270 12 L C -1.194 175.590 176.870 -0.142 0.000 0.972 12 L CA -0.750 53.974 54.840 -0.194 0.000 0.836 12 L CB 1.747 43.466 42.059 -0.568 0.000 1.255 12 L HN -0.259 nan 8.230 nan 0.000 0.404 13 M N 4.656 124.188 119.600 -0.113 0.000 2.518 13 M HA 0.719 5.199 4.480 0.000 0.000 0.300 13 M C -1.315 174.883 176.300 -0.170 0.000 1.175 13 M CA -0.725 54.462 55.300 -0.188 0.000 0.890 13 M CB 2.578 35.053 32.600 -0.209 0.000 1.710 13 M HN 0.252 nan 8.290 nan 0.000 0.453 14 V N 1.780 121.569 119.914 -0.208 0.000 2.588 14 V HA 0.610 4.730 4.120 0.000 0.000 0.304 14 V C -0.849 175.142 176.094 -0.172 0.000 1.042 14 V CA -0.796 61.410 62.300 -0.155 0.000 0.877 14 V CB 2.093 33.839 31.823 -0.128 0.000 0.996 14 V HN 0.782 nan 8.190 nan 0.000 0.425 15 K N 3.317 123.638 120.400 -0.131 0.000 2.397 15 K HA 0.816 5.136 4.320 0.000 0.000 0.253 15 K C -1.796 174.742 176.600 -0.103 0.000 0.932 15 K CA -0.456 55.762 56.287 -0.114 0.000 0.795 15 K CB 2.128 34.575 32.500 -0.089 0.000 1.159 15 K HN 0.471 nan 8.250 nan 0.000 0.424 16 V N 5.634 125.478 119.914 -0.117 0.000 2.531 16 V HA 0.478 4.598 4.120 0.000 0.000 0.301 16 V C -0.620 175.394 176.094 -0.134 0.000 1.034 16 V CA -0.863 61.350 62.300 -0.145 0.000 0.865 16 V CB 1.409 33.099 31.823 -0.223 0.000 0.995 16 V HN 0.715 nan 8.190 nan 0.000 0.424 17 L N 2.844 124.008 121.223 -0.097 0.000 2.319 17 L HA 0.674 5.014 4.340 0.000 0.000 0.267 17 L C -0.637 176.206 176.870 -0.045 0.000 1.011 17 L CA -0.635 54.172 54.840 -0.056 0.000 0.818 17 L CB 2.128 44.184 42.059 -0.005 0.000 1.316 17 L HN 0.552 nan 8.230 nan 0.000 0.432 18 D N 0.774 121.181 120.400 0.012 0.000 2.392 18 D HA 0.353 4.993 4.640 0.000 0.000 0.228 18 D C 0.352 176.767 176.300 0.193 0.000 1.074 18 D CA -0.324 53.750 54.000 0.124 0.000 0.838 18 D CB 2.223 43.110 40.800 0.145 0.000 1.067 18 D HN 0.611 nan 8.370 nan 0.000 0.511 19 A N 3.355 126.325 122.820 0.250 0.000 2.167 19 A HA 0.016 4.336 4.320 0.000 0.000 0.214 19 A C 1.910 179.611 177.584 0.195 0.000 1.151 19 A CA 0.502 52.653 52.037 0.190 0.000 0.735 19 A CB 0.124 19.227 19.000 0.171 0.000 0.802 19 A HN 0.486 nan 8.150 nan 0.000 0.467 20 V N -0.331 119.755 119.914 0.288 0.000 2.446 20 V HA -0.110 4.010 4.120 0.000 0.000 0.244 20 V C 2.400 178.605 176.094 0.185 0.000 1.039 20 V CA 1.769 64.208 62.300 0.232 0.000 1.045 20 V CB -0.594 31.415 31.823 0.309 0.000 0.681 20 V HN 0.514 nan 8.190 nan 0.000 0.459 21 R N -0.015 120.609 120.500 0.208 0.000 2.265 21 R HA 0.271 4.611 4.340 0.000 0.000 0.194 21 R C 1.379 177.741 176.300 0.105 0.000 0.931 21 R CA 0.662 56.849 56.100 0.145 0.000 1.032 21 R CB 0.283 30.673 30.300 0.150 0.000 0.980 21 R HN 0.543 nan 8.270 nan 0.000 0.497 22 G N 2.262 111.125 108.800 0.106 0.000 2.324 22 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 22 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 22 G C -0.186 174.751 174.900 0.062 0.000 1.079 22 G CA 0.515 45.660 45.100 0.075 0.000 1.026 22 G HN 0.449 nan 8.290 nan 0.000 0.506 23 S N -1.250 114.490 115.700 0.067 0.000 2.607 23 S HA 0.892 5.362 4.470 0.000 0.000 0.273 23 S C -2.965 171.655 174.600 0.033 0.000 1.148 23 S CA -1.194 57.036 58.200 0.050 0.000 0.833 23 S CB 3.144 66.381 63.200 0.061 0.000 1.130 23 S HN 0.227 nan 8.310 nan 0.000 0.470 24 P HA 0.310 nan 4.420 nan 0.000 0.269 24 P C -0.808 176.482 177.300 -0.018 0.000 1.215 24 P CA -0.062 63.031 63.100 -0.012 0.000 0.780 24 P CB 0.190 31.886 31.700 -0.008 0.000 0.898 25 A N 3.991 126.749 122.820 -0.104 0.000 2.316 25 A HA 0.458 4.778 4.320 0.000 0.000 0.311 25 A C 0.253 177.769 177.584 -0.114 0.000 1.339 25 A CA -0.591 51.317 52.037 -0.215 0.000 0.960 25 A CB -0.693 17.944 19.000 -0.605 0.000 1.152 25 A HN 0.439 nan 8.150 nan 0.000 0.547 26 I N 2.107 122.716 120.570 0.065 0.000 2.428 26 I HA 0.230 4.400 4.170 0.000 0.000 0.296 26 I C 0.538 176.697 176.117 0.070 0.000 0.985 26 I CA -0.531 60.794 61.300 0.042 0.000 1.260 26 I CB 0.934 38.960 38.000 0.043 0.000 1.389 26 I HN 0.740 nan 8.210 nan 0.000 0.484 27 N N 2.389 121.099 118.700 0.018 0.000 2.747 27 N HA -0.138 4.602 4.740 0.000 0.000 0.249 27 N C -0.730 174.802 175.510 0.037 0.000 1.107 27 N CA 0.336 53.398 53.050 0.020 0.000 0.707 27 N CB -0.747 37.756 38.487 0.026 0.000 1.054 27 N HN 0.268 nan 8.380 nan 0.000 0.555 28 V N 0.859 120.766 119.914 -0.012 0.000 2.488 28 V HA 0.469 4.589 4.120 0.000 0.000 0.277 28 V C 1.117 177.179 176.094 -0.054 0.000 1.046 28 V CA -0.415 61.856 62.300 -0.049 0.000 0.986 28 V CB 1.325 33.016 31.823 -0.219 0.000 0.989 28 V HN 0.349 nan 8.190 nan 0.000 0.475 29 A N 5.563 128.373 122.820 -0.016 0.000 2.401 29 A HA 0.636 4.956 4.320 0.000 0.000 0.259 29 A C -0.371 177.195 177.584 -0.030 0.000 1.103 29 A CA -0.210 51.811 52.037 -0.027 0.000 0.789 29 A CB 0.525 19.556 19.000 0.051 0.000 1.035 29 A HN 0.709 nan 8.150 nan 0.000 0.491 30 V N 3.526 123.367 119.914 -0.122 0.000 2.638 30 V HA 0.389 4.509 4.120 0.000 0.000 0.306 30 V C -1.037 174.913 176.094 -0.241 0.000 1.052 30 V CA -0.537 61.703 62.300 -0.100 0.000 0.885 30 V CB 1.786 33.536 31.823 -0.122 0.000 0.999 30 V HN 1.012 nan 8.190 nan 0.000 0.424 31 H N 1.934 120.907 119.070 -0.162 0.000 2.495 31 H HA 0.755 5.311 4.556 0.000 0.000 0.348 31 H C -0.672 174.372 175.328 -0.474 0.000 1.113 31 H CA -0.555 55.292 56.048 -0.336 0.000 1.195 31 H CB 2.091 31.673 29.762 -0.300 0.000 1.521 31 H HN 0.439 nan 8.280 nan 0.000 0.509 32 V N 4.268 123.894 119.914 -0.479 0.000 2.495 32 V HA 0.412 4.532 4.120 0.000 0.000 0.298 32 V C -0.743 175.020 176.094 -0.552 0.000 1.031 32 V CA -0.714 61.413 62.300 -0.290 0.000 0.871 32 V CB 0.685 32.540 31.823 0.053 0.000 0.988 32 V HN 0.530 nan 8.190 nan 0.000 0.432 33 F N 2.719 122.743 119.950 0.124 0.000 2.561 33 F HA 0.751 5.278 4.527 -0.000 0.000 0.321 33 F C 0.175 176.077 175.800 0.169 0.000 1.065 33 F CA -0.838 57.265 58.000 0.171 0.000 0.934 33 F CB 1.887 40.921 39.000 0.057 0.000 1.215 33 F HN 0.329 nan 8.300 nan 0.000 0.471 34 R N 1.752 122.452 120.500 0.333 0.000 2.621 34 R HA 0.370 4.710 4.340 0.000 0.000 0.292 34 R C -1.012 175.303 176.300 0.024 0.000 0.969 34 R CA -0.851 55.177 56.100 -0.120 0.000 0.887 34 R CB 1.603 31.610 30.300 -0.488 0.000 1.180 34 R HN 0.695 nan 8.270 nan 0.000 0.450 35 K N 2.445 122.721 120.400 -0.206 0.000 2.379 35 K HA 0.241 4.561 4.320 0.000 0.000 0.284 35 K C -0.540 175.881 176.600 -0.299 0.000 1.044 35 K CA 0.014 56.016 56.287 -0.474 0.000 0.974 35 K CB 1.159 33.204 32.500 -0.758 0.000 0.962 35 K HN 0.665 nan 8.250 nan 0.000 0.474 36 A N 2.821 125.497 122.820 -0.240 0.000 2.242 36 A HA 0.504 4.824 4.320 0.000 0.000 0.304 36 A C 1.052 178.541 177.584 -0.158 0.000 1.100 36 A CA 0.233 52.181 52.037 -0.148 0.000 0.860 36 A CB 0.744 19.696 19.000 -0.079 0.000 1.168 36 A HN 0.861 nan 8.150 nan 0.000 0.503 37 A N 0.054 122.810 122.820 -0.107 0.000 1.948 37 A HA -0.164 4.156 4.320 0.000 0.000 0.220 37 A C 1.238 178.760 177.584 -0.105 0.000 1.177 37 A CA 2.233 54.212 52.037 -0.097 0.000 0.636 37 A CB -0.789 18.172 19.000 -0.064 0.000 0.815 37 A HN 0.859 nan 8.150 nan 0.000 0.449 38 D N -0.446 119.892 120.400 -0.102 0.000 2.319 38 D HA -0.004 4.636 4.640 0.000 0.000 0.230 38 D C 0.400 176.619 176.300 -0.135 0.000 1.094 38 D CA 0.658 54.600 54.000 -0.098 0.000 0.856 38 D CB -0.475 40.281 40.800 -0.073 0.000 0.915 38 D HN 0.576 nan 8.370 nan 0.000 0.517 39 D N -0.685 119.601 120.400 -0.190 0.000 2.772 39 D HA -0.227 4.413 4.640 0.000 0.000 0.233 39 D C -0.784 175.315 176.300 -0.334 0.000 1.143 39 D CA 1.178 55.007 54.000 -0.285 0.000 0.700 39 D CB -2.183 38.470 40.800 -0.245 0.000 1.076 39 D HN 0.281 nan 8.370 nan 0.000 0.430 40 T N -0.568 113.821 114.554 -0.275 0.000 2.928 40 T HA 0.496 4.846 4.350 0.000 0.000 0.284 40 T C -0.395 174.137 174.700 -0.280 0.000 1.008 40 T CA -0.553 61.407 62.100 -0.233 0.000 1.057 40 T CB 0.531 69.342 68.868 -0.094 0.000 1.018 40 T HN 0.249 nan 8.240 nan 0.000 0.493 41 W N 3.551 124.803 121.300 -0.080 0.000 2.481 41 W HA 0.335 4.995 4.660 0.000 0.000 0.320 41 W C 0.736 177.267 176.519 0.019 0.000 1.209 41 W CA -0.653 56.650 57.345 -0.070 0.000 1.400 41 W CB 0.273 29.608 29.460 -0.208 0.000 1.361 41 W HN 0.670 nan 8.180 nan 0.000 0.456 42 E N 5.567 125.973 120.200 0.343 0.000 2.249 42 E HA 0.298 4.648 4.350 0.000 0.000 0.280 42 E C -2.211 174.686 176.600 0.494 0.000 1.016 42 E CA -2.436 54.153 56.400 0.315 0.000 0.830 42 E CB 1.140 30.950 29.700 0.183 0.000 1.081 42 E HN 0.020 nan 8.360 nan 0.000 0.395 43 P HA 0.001 nan 4.420 nan 0.000 0.267 43 P C -1.074 176.362 177.300 0.226 0.000 1.205 43 P CA 0.286 63.600 63.100 0.357 0.000 0.765 43 P CB 0.319 32.172 31.700 0.256 0.000 0.828 44 F N 3.546 123.474 119.950 -0.038 0.000 2.537 44 F HA 0.590 5.117 4.527 0.000 0.000 0.277 44 F C 0.175 175.947 175.800 -0.047 0.000 1.013 44 F CA 0.576 58.583 58.000 0.012 0.000 1.332 44 F CB 0.372 39.446 39.000 0.124 0.000 1.108 44 F HN 0.378 nan 8.300 nan 0.000 0.679 45 A N -0.364 122.348 122.820 -0.181 0.000 2.597 45 A HA 0.644 4.965 4.320 0.000 0.000 0.292 45 A C -1.167 176.267 177.584 -0.251 0.000 1.057 45 A CA 0.045 51.925 52.037 -0.261 0.000 0.674 45 A CB 0.572 19.419 19.000 -0.255 0.000 1.278 45 A HN 0.518 nan 8.150 nan 0.000 0.416 46 S N -0.709 114.833 115.700 -0.264 0.000 2.588 46 S HA 0.982 5.452 4.470 0.000 0.000 0.269 46 S C -0.184 174.253 174.600 -0.271 0.000 1.157 46 S CA -0.042 57.947 58.200 -0.351 0.000 0.824 46 S CB 1.219 64.077 63.200 -0.571 0.000 1.126 46 S HN 2.668 nan 8.310 nan 0.000 0.464 47 G N 0.350 108.982 108.800 -0.281 0.000 2.428 47 G HA2 0.570 4.530 3.960 0.000 0.000 0.304 47 G HA3 0.570 4.530 3.960 0.000 0.000 0.304 47 G C -2.304 172.497 174.900 -0.164 0.000 1.303 47 G CA -0.903 44.085 45.100 -0.188 0.000 0.825 47 G HN 0.726 nan 8.290 nan 0.000 0.484 48 K N 0.465 120.799 120.400 -0.110 0.000 2.316 48 K HA 0.594 4.914 4.320 0.000 0.000 0.251 48 K C 0.059 176.617 176.600 -0.070 0.000 0.934 48 K CA -0.609 55.629 56.287 -0.083 0.000 0.802 48 K CB 2.015 34.482 32.500 -0.055 0.000 1.171 48 K HN 0.795 nan 8.250 nan 0.000 0.426 49 T N -0.686 113.824 114.554 -0.073 0.000 2.940 49 T HA 0.053 4.403 4.350 0.000 0.000 0.309 49 T C 0.789 175.468 174.700 -0.035 0.000 1.056 49 T CA -0.649 61.411 62.100 -0.068 0.000 1.137 49 T CB 0.776 69.587 68.868 -0.095 0.000 0.976 49 T HN 0.580 nan 8.240 nan 0.000 0.547 50 S N 2.017 117.706 115.700 -0.017 0.000 2.640 50 S HA 0.170 4.641 4.470 0.000 0.000 0.262 50 S C 1.192 175.792 174.600 -0.001 0.000 1.232 50 S CA -0.821 57.380 58.200 0.001 0.000 0.988 50 S CB 0.338 63.554 63.200 0.027 0.000 1.034 50 S HN 0.768 nan 8.310 nan 0.000 0.569 51 E N 0.722 120.925 120.200 0.004 0.000 2.265 51 E HA -0.095 4.255 4.350 0.000 0.000 0.196 51 E C 1.718 178.322 176.600 0.007 0.000 0.996 51 E CA 1.348 57.752 56.400 0.006 0.000 0.832 51 E CB -0.402 29.302 29.700 0.006 0.000 0.756 51 E HN 0.774 nan 8.360 nan 0.000 0.491 52 S N -0.765 114.940 115.700 0.010 0.000 2.577 52 S HA 0.303 4.773 4.470 0.000 0.000 0.219 52 S C 1.434 176.032 174.600 -0.004 0.000 0.962 52 S CA 0.267 58.473 58.200 0.010 0.000 0.921 52 S CB 0.464 63.678 63.200 0.023 0.000 0.789 52 S HN 0.290 nan 8.310 nan 0.000 0.497 53 G N 0.750 109.538 108.800 -0.019 0.000 2.143 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 53 G C -0.315 174.542 174.900 -0.071 0.000 0.991 53 G CA 0.206 45.272 45.100 -0.056 0.000 0.689 53 G HN 0.621 nan 8.290 nan 0.000 0.522 54 E N -0.958 119.215 120.200 -0.045 0.000 2.202 54 E HA 0.683 5.033 4.350 0.000 0.000 0.272 54 E C -0.857 175.679 176.600 -0.107 0.000 0.951 54 E CA -1.065 55.276 56.400 -0.098 0.000 0.813 54 E CB 2.191 31.876 29.700 -0.024 0.000 1.151 54 E HN 0.176 nan 8.360 nan 0.000 0.398 55 L N 2.843 123.923 121.223 -0.238 0.000 2.406 55 L HA 0.370 4.710 4.340 0.000 0.000 0.270 55 L C -1.537 175.145 176.870 -0.313 0.000 0.982 55 L CA -0.249 54.482 54.840 -0.180 0.000 0.843 55 L CB 0.756 42.725 42.059 -0.149 0.000 1.225 55 L HN 0.567 nan 8.230 nan 0.000 0.412 56 H N 2.489 121.519 119.070 -0.067 0.000 2.754 56 H HA 0.743 5.299 4.556 0.000 0.000 0.352 56 H C 0.787 176.071 175.328 -0.074 0.000 1.213 56 H CA -0.220 55.790 56.048 -0.064 0.000 1.244 56 H CB 1.593 31.325 29.762 -0.050 0.000 1.843 56 H HN 0.740 nan 8.280 nan 0.000 0.587 57 G N 0.213 109.054 108.800 0.068 0.000 2.225 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 57 G C 0.727 175.591 174.900 -0.059 0.000 1.024 57 G CA 0.707 45.806 45.100 -0.003 0.000 0.784 57 G HN 0.499 nan 8.290 nan 0.000 0.507 58 L N -1.348 119.823 121.223 -0.087 0.000 2.109 58 L HA 0.214 4.554 4.340 0.000 0.000 0.207 58 L C 1.693 178.465 176.870 -0.163 0.000 1.086 58 L CA 1.874 56.634 54.840 -0.132 0.000 0.760 58 L CB 0.086 42.062 42.059 -0.138 0.000 0.910 58 L HN 0.472 nan 8.230 nan 0.000 0.437 59 T N -2.222 112.255 114.554 -0.128 0.000 2.711 59 T HA 0.394 4.744 4.350 0.000 0.000 0.302 59 T C -0.930 173.758 174.700 -0.019 0.000 1.373 59 T CA -0.299 61.743 62.100 -0.098 0.000 1.000 59 T CB 1.629 70.486 68.868 -0.019 0.000 1.483 59 T HN 0.142 nan 8.240 nan 0.000 0.499 60 T N -0.623 113.963 114.554 0.052 0.000 2.942 60 T HA 0.541 4.891 4.350 0.000 0.000 0.289 60 T C 0.968 175.769 174.700 0.168 0.000 1.044 60 T CA -0.661 61.489 62.100 0.082 0.000 1.023 60 T CB 1.563 70.468 68.868 0.063 0.000 1.123 60 T HN 0.662 nan 8.240 nan 0.000 0.512 61 E N 0.475 120.766 120.200 0.152 0.000 2.097 61 E HA -0.210 4.140 4.350 0.000 0.000 0.196 61 E C 1.860 178.568 176.600 0.181 0.000 1.000 61 E CA 1.526 58.037 56.400 0.185 0.000 0.804 61 E CB -0.054 29.722 29.700 0.127 0.000 0.740 61 E HN 0.777 nan 8.360 nan 0.000 0.454 62 E N 0.498 120.781 120.200 0.138 0.000 2.072 62 E HA -0.209 4.141 4.350 0.000 0.000 0.191 62 E C 2.101 178.800 176.600 0.165 0.000 0.985 62 E CA 0.950 57.423 56.400 0.123 0.000 0.801 62 E CB 0.064 29.816 29.700 0.086 0.000 0.750 62 E HN 0.250 nan 8.360 nan 0.000 0.452 63 E N -0.177 120.148 120.200 0.207 0.000 2.216 63 E HA -0.124 4.226 4.350 0.000 0.000 0.192 63 E C 0.135 177.050 176.600 0.525 0.000 0.988 63 E CA 0.054 56.626 56.400 0.286 0.000 0.834 63 E CB 0.134 29.943 29.700 0.182 0.000 0.772 63 E HN 0.048 nan 8.360 nan 0.000 0.479 64 F N 3.498 123.621 119.950 0.288 0.000 2.605 64 F HA 0.173 4.700 4.527 -0.000 0.000 0.352 64 F C 0.014 175.893 175.800 0.131 0.000 1.236 64 F CA -1.371 56.769 58.000 0.233 0.000 1.267 64 F CB -0.430 38.642 39.000 0.119 0.000 1.632 64 F HN -0.200 nan 8.300 nan 0.000 0.639 65 V N 0.746 120.748 119.914 0.146 0.000 3.441 65 V HA 0.338 4.458 4.120 0.000 0.000 0.300 65 V C 0.781 176.823 176.094 -0.086 0.000 1.062 65 V CA -1.054 61.260 62.300 0.024 0.000 1.064 65 V CB 0.464 32.332 31.823 0.076 0.000 1.197 65 V HN 0.439 nan 8.190 nan 0.000 0.451 66 E N 0.535 120.694 120.200 -0.067 0.000 2.437 66 E HA 0.444 4.794 4.350 0.000 0.000 0.263 66 E C 0.064 176.633 176.600 -0.051 0.000 1.030 66 E CA 1.242 57.601 56.400 -0.068 0.000 0.934 66 E CB 0.630 30.304 29.700 -0.044 0.000 0.943 66 E HN 1.264 nan 8.360 nan 0.000 0.444 67 G N 2.598 111.368 108.800 -0.050 0.000 2.320 67 G HA2 0.208 4.168 3.960 0.000 0.000 0.297 67 G HA3 0.208 4.168 3.960 0.000 0.000 0.297 67 G C -1.259 173.514 174.900 -0.211 0.000 1.344 67 G CA -0.816 44.164 45.100 -0.200 0.000 0.851 67 G HN 0.465 nan 8.290 nan 0.000 0.567 68 I N 0.843 121.216 120.570 -0.328 0.000 2.321 68 I HA 0.454 4.624 4.170 0.000 0.000 0.291 68 I C -0.847 175.091 176.117 -0.298 0.000 0.998 68 I CA -0.595 60.578 61.300 -0.212 0.000 1.227 68 I CB 1.100 39.031 38.000 -0.115 0.000 1.368 68 I HN 0.375 nan 8.210 nan 0.000 0.466 69 Y N 4.934 125.020 120.300 -0.356 0.000 2.468 69 Y HA 0.496 5.046 4.550 0.000 0.000 0.342 69 Y C -0.021 175.667 175.900 -0.353 0.000 1.021 69 Y CA -0.902 56.968 58.100 -0.384 0.000 1.079 69 Y CB 1.852 39.869 38.460 -0.739 0.000 1.226 69 Y HN 0.389 nan 8.280 nan 0.000 0.460 70 K N 1.857 122.192 120.400 -0.108 0.000 2.413 70 K HA 0.699 5.019 4.320 0.000 0.000 0.257 70 K C -2.040 174.556 176.600 -0.007 0.000 0.946 70 K CA -0.559 55.594 56.287 -0.223 0.000 0.823 70 K CB 1.184 33.180 32.500 -0.840 0.000 1.109 70 K HN 0.521 nan 8.250 nan 0.000 0.427 71 V N 4.185 124.144 119.914 0.076 0.000 2.347 71 V HA 0.266 4.386 4.120 0.000 0.000 0.280 71 V C -0.474 175.630 176.094 0.016 0.000 1.021 71 V CA -0.615 61.727 62.300 0.070 0.000 0.847 71 V CB 1.171 33.077 31.823 0.139 0.000 0.990 71 V HN 0.820 nan 8.190 nan 0.000 0.444 72 E N 4.986 125.185 120.200 -0.003 0.000 2.145 72 E HA 0.543 4.893 4.350 0.000 0.000 0.270 72 E C -1.157 175.426 176.600 -0.028 0.000 0.906 72 E CA -0.569 55.792 56.400 -0.064 0.000 0.761 72 E CB 1.316 30.958 29.700 -0.096 0.000 1.116 72 E HN 0.635 nan 8.360 nan 0.000 0.408 73 I N 3.655 124.191 120.570 -0.057 0.000 2.339 73 I HA 0.112 4.282 4.170 0.000 0.000 0.290 73 I C -0.103 176.005 176.117 -0.015 0.000 0.994 73 I CA -0.653 60.611 61.300 -0.059 0.000 1.191 73 I CB 1.288 39.213 38.000 -0.125 0.000 1.343 73 I HN 0.464 nan 8.210 nan 0.000 0.458 74 D N 4.948 125.362 120.400 0.023 0.000 2.608 74 D HA 0.002 4.642 4.640 0.000 0.000 0.224 74 D C 1.513 177.853 176.300 0.066 0.000 1.123 74 D CA -0.107 53.941 54.000 0.080 0.000 1.030 74 D CB 0.538 41.399 40.800 0.102 0.000 1.093 74 D HN 0.683 nan 8.370 nan 0.000 0.497 75 T N -0.058 114.535 114.554 0.065 0.000 2.746 75 T HA -0.207 4.143 4.350 0.000 0.000 0.267 75 T C 1.815 176.670 174.700 0.258 0.000 1.039 75 T CA 0.993 63.154 62.100 0.101 0.000 1.142 75 T CB -0.113 68.847 68.868 0.154 0.000 0.866 75 T HN 0.292 nan 8.240 nan 0.000 0.444 76 K N 1.098 121.644 120.400 0.244 0.000 2.032 76 K HA -0.119 4.201 4.320 0.000 0.000 0.209 76 K C 2.561 179.277 176.600 0.193 0.000 1.048 76 K CA 1.725 58.158 56.287 0.243 0.000 0.927 76 K CB -0.396 32.185 32.500 0.135 0.000 0.712 76 K HN 0.425 nan 8.250 nan 0.000 0.441 77 S N 0.115 115.896 115.700 0.135 0.000 2.399 77 S HA -0.185 4.285 4.470 0.000 0.000 0.231 77 S C 1.608 176.252 174.600 0.075 0.000 1.022 77 S CA 1.275 59.532 58.200 0.095 0.000 0.983 77 S CB -0.520 62.727 63.200 0.080 0.000 0.803 77 S HN 0.433 nan 8.310 nan 0.000 0.480 78 Y N 0.948 121.201 120.300 -0.080 0.000 2.114 78 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 78 Y C 1.893 177.667 175.900 -0.210 0.000 1.143 78 Y CA 1.319 59.283 58.100 -0.226 0.000 1.135 78 Y CB -0.531 37.668 38.460 -0.434 0.000 0.980 78 Y HN 0.256 nan 8.280 nan 0.000 0.499 79 W N 0.596 121.924 121.300 0.047 0.000 2.418 79 W HA -0.062 4.598 4.660 0.000 0.000 0.292 79 W C 2.442 178.927 176.519 -0.057 0.000 1.213 79 W CA 1.056 58.385 57.345 -0.028 0.000 1.283 79 W CB -0.187 29.339 29.460 0.110 0.000 1.119 79 W HN -0.124 nan 8.180 nan 0.000 0.542 80 K N 0.275 120.791 120.400 0.193 0.000 2.097 80 K HA -0.134 4.186 4.320 0.000 0.000 0.206 80 K C 2.145 178.765 176.600 0.034 0.000 1.049 80 K CA 1.397 57.747 56.287 0.105 0.000 0.933 80 K CB -0.512 32.039 32.500 0.086 0.000 0.717 80 K HN 0.082 nan 8.250 nan 0.000 0.442 81 A N 0.400 123.205 122.820 -0.025 0.000 2.225 81 A HA -0.103 4.217 4.320 0.000 0.000 0.215 81 A C 1.677 179.199 177.584 -0.104 0.000 1.164 81 A CA 1.215 53.206 52.037 -0.076 0.000 0.710 81 A CB -0.167 18.767 19.000 -0.110 0.000 0.780 81 A HN 0.097 nan 8.150 nan 0.000 0.473 82 L N -2.848 118.321 121.223 -0.089 0.000 2.362 82 L HA 0.390 4.730 4.340 0.000 0.000 0.204 82 L C 1.848 178.731 176.870 0.022 0.000 1.060 82 L CA 1.664 56.469 54.840 -0.059 0.000 0.827 82 L CB -0.121 41.905 42.059 -0.055 0.000 1.027 82 L HN 0.455 nan 8.230 nan 0.000 0.474 83 G N -1.325 107.512 108.800 0.062 0.000 3.288 83 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 83 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 83 G C 0.127 175.078 174.900 0.086 0.000 0.944 83 G CA -0.510 44.627 45.100 0.063 0.000 0.854 83 G HN 0.065 nan 8.290 nan 0.000 0.632 84 I N 2.309 122.962 120.570 0.138 0.000 2.315 84 I HA 0.409 4.579 4.170 0.000 0.000 0.291 84 I C 0.442 176.640 176.117 0.135 0.000 1.006 84 I CA -0.557 60.820 61.300 0.129 0.000 1.265 84 I CB 1.860 39.936 38.000 0.126 0.000 1.387 84 I HN 0.065 nan 8.210 nan 0.000 0.475 85 S N 8.516 124.273 115.700 0.096 0.000 2.498 85 S HA 0.256 4.726 4.470 0.000 0.000 0.314 85 S C -1.897 172.744 174.600 0.070 0.000 1.141 85 S CA -1.232 57.019 58.200 0.086 0.000 1.087 85 S CB -0.098 63.145 63.200 0.072 0.000 1.178 85 S HN 0.382 nan 8.310 nan 0.000 0.533 86 P HA 0.190 nan 4.420 nan 0.000 0.276 86 P C 0.586 177.728 177.300 -0.264 0.000 1.261 86 P CA -0.633 62.403 63.100 -0.107 0.000 0.800 86 P CB 0.537 32.271 31.700 0.057 0.000 1.066 87 F N 0.576 120.054 119.950 -0.785 0.000 2.074 87 F HA -0.016 4.511 4.527 0.000 0.000 0.293 87 F C 1.095 176.585 175.800 -0.516 0.000 1.116 87 F CA 1.143 58.590 58.000 -0.921 0.000 1.212 87 F CB -0.832 37.312 39.000 -1.427 0.000 0.998 87 F HN 0.297 nan 8.300 nan 0.000 0.471 88 H N 0.628 119.650 119.070 -0.081 0.000 2.652 88 H HA 0.113 4.669 4.556 0.000 0.000 0.349 88 H C 1.283 176.536 175.328 -0.124 0.000 1.099 88 H CA 0.002 56.007 56.048 -0.072 0.000 1.417 88 H CB 0.674 30.552 29.762 0.194 0.000 1.457 88 H HN 0.110 nan 8.280 nan 0.000 0.568 89 E N 1.609 121.728 120.200 -0.135 0.000 2.072 89 E HA -0.078 4.272 4.350 0.000 0.000 0.191 89 E C -0.027 176.521 176.600 -0.087 0.000 0.985 89 E CA 1.240 57.528 56.400 -0.187 0.000 0.801 89 E CB 0.048 29.521 29.700 -0.379 0.000 0.750 89 E HN 0.797 nan 8.360 nan 0.000 0.452 90 H N -3.290 115.809 119.070 0.048 0.000 2.950 90 H HA 0.634 5.190 4.556 0.000 0.000 0.307 90 H C -1.410 173.818 175.328 -0.167 0.000 1.403 90 H CA -0.688 55.338 56.048 -0.036 0.000 1.145 90 H CB 0.716 30.456 29.762 -0.038 0.000 1.844 90 H HN -0.003 nan 8.280 nan 0.000 0.515 91 A N 0.895 123.615 122.820 -0.167 0.000 2.271 91 A HA 0.514 4.834 4.320 0.000 0.000 0.317 91 A C -0.565 176.948 177.584 -0.118 0.000 1.245 91 A CA -0.769 50.938 52.037 -0.550 0.000 0.857 91 A CB 0.342 18.722 19.000 -1.034 0.000 1.175 91 A HN 0.611 nan 8.150 nan 0.000 0.512 92 E N 1.277 121.500 120.200 0.038 0.000 2.204 92 E HA 0.525 4.875 4.350 0.000 0.000 0.276 92 E C -1.224 175.432 176.600 0.092 0.000 0.974 92 E CA -0.762 55.669 56.400 0.051 0.000 0.815 92 E CB 2.267 32.014 29.700 0.077 0.000 1.119 92 E HN 0.332 nan 8.360 nan 0.000 0.393 93 V N 3.125 123.098 119.914 0.099 0.000 2.409 93 V HA 0.236 4.356 4.120 0.000 0.000 0.290 93 V C -0.484 175.779 176.094 0.280 0.000 1.017 93 V CA -0.785 61.625 62.300 0.183 0.000 0.841 93 V CB 1.601 33.520 31.823 0.159 0.000 1.003 93 V HN 0.402 nan 8.190 nan 0.000 0.426 94 V N 6.615 126.695 119.914 0.277 0.000 2.448 94 V HA 0.762 4.882 4.120 0.000 0.000 0.295 94 V C -0.535 175.786 176.094 0.379 0.000 1.025 94 V CA -0.528 61.920 62.300 0.247 0.000 0.859 94 V CB 1.318 33.247 31.823 0.177 0.000 0.988 94 V HN 0.827 nan 8.190 nan 0.000 0.431 95 F N 0.907 120.945 119.950 0.146 0.000 2.678 95 F HA 0.685 5.212 4.527 0.000 0.000 0.308 95 F C -0.449 175.428 175.800 0.127 0.000 1.118 95 F CA -0.926 57.145 58.000 0.118 0.000 0.959 95 F CB 1.125 40.174 39.000 0.082 0.000 1.305 95 F HN 0.239 nan 8.300 nan 0.000 0.443 96 T N 2.283 116.951 114.554 0.189 0.000 2.832 96 T HA 0.703 5.053 4.350 0.000 0.000 0.296 96 T C -0.110 174.688 174.700 0.164 0.000 0.968 96 T CA 0.090 62.246 62.100 0.093 0.000 1.107 96 T CB 0.923 69.841 68.868 0.084 0.000 0.916 96 T HN 0.933 nan 8.240 nan 0.000 0.517 97 A N 3.453 126.281 122.820 0.013 0.000 2.374 97 A HA 0.692 5.012 4.320 0.000 0.000 0.317 97 A C 0.582 178.096 177.584 -0.116 0.000 1.094 97 A CA -0.879 51.081 52.037 -0.128 0.000 0.765 97 A CB 0.543 19.142 19.000 -0.669 0.000 1.268 97 A HN 0.828 nan 8.150 nan 0.000 0.438 98 N N 0.449 119.164 118.700 0.024 0.000 2.741 98 N HA -0.181 4.559 4.740 0.000 0.000 0.251 98 N C 0.079 175.597 175.510 0.014 0.000 1.112 98 N CA 1.333 54.389 53.050 0.010 0.000 0.750 98 N CB -0.560 37.831 38.487 -0.160 0.000 1.119 98 N HN 0.831 nan 8.380 nan 0.000 0.561 99 D N 0.495 120.922 120.400 0.045 0.000 2.347 99 D HA 0.037 4.677 4.640 0.000 0.000 0.213 99 D C 0.631 176.949 176.300 0.030 0.000 0.985 99 D CA 1.005 55.022 54.000 0.028 0.000 0.879 99 D CB 0.108 40.929 40.800 0.034 0.000 0.919 99 D HN 0.423 nan 8.370 nan 0.000 0.526 100 S N -0.653 115.072 115.700 0.041 0.000 2.256 100 S HA 0.611 5.081 4.470 0.000 0.000 0.210 100 S C 0.534 175.150 174.600 0.026 0.000 1.329 100 S CA -0.050 58.167 58.200 0.029 0.000 1.267 100 S CB 0.295 63.511 63.200 0.027 0.000 1.086 100 S HN 0.299 nan 8.310 nan 0.000 0.468 101 G N 2.361 111.175 108.800 0.023 0.000 2.756 101 G HA2 -0.067 3.893 3.960 0.000 0.000 0.678 101 G HA3 -0.067 3.893 3.960 0.000 0.000 0.678 101 G C -3.214 171.706 174.900 0.034 0.000 1.349 101 G CA -0.822 44.291 45.100 0.022 0.000 0.847 101 G HN 0.458 nan 8.290 nan 0.000 0.548 102 P HA 0.305 nan 4.420 nan 0.000 0.267 102 P C -0.171 177.162 177.300 0.055 0.000 1.209 102 P CA 0.290 63.429 63.100 0.064 0.000 0.763 102 P CB 0.643 32.384 31.700 0.069 0.000 0.816 103 R N 2.976 123.529 120.500 0.088 0.000 2.892 103 R HA 0.533 4.874 4.340 0.000 0.000 0.265 103 R C 0.267 176.526 176.300 -0.069 0.000 1.025 103 R CA -1.055 54.981 56.100 -0.107 0.000 0.982 103 R CB 1.348 31.396 30.300 -0.419 0.000 1.185 103 R HN 0.388 nan 8.270 nan 0.000 0.484 104 R N 1.477 121.851 120.500 -0.211 0.000 2.294 104 R HA 0.366 4.706 4.340 0.000 0.000 0.319 104 R C -0.791 175.339 176.300 -0.283 0.000 0.984 104 R CA -0.513 55.541 56.100 -0.077 0.000 0.861 104 R CB 0.591 30.870 30.300 -0.035 0.000 1.104 104 R HN 0.487 nan 8.270 nan 0.000 0.451 105 Y N 0.231 120.561 120.300 0.050 0.000 2.328 105 Y HA 0.312 4.862 4.550 0.000 0.000 0.336 105 Y C 0.409 176.262 175.900 -0.078 0.000 0.960 105 Y CA -0.490 57.598 58.100 -0.021 0.000 1.134 105 Y CB 2.175 40.641 38.460 0.011 0.000 1.166 105 Y HN 0.326 nan 8.280 nan 0.000 0.464 106 T N 5.347 119.907 114.554 0.011 0.000 2.779 106 T HA 0.511 4.861 4.350 0.000 0.000 0.280 106 T C -0.538 174.125 174.700 -0.062 0.000 0.987 106 T CA -0.507 61.570 62.100 -0.038 0.000 0.966 106 T CB 0.451 69.288 68.868 -0.051 0.000 0.933 106 T HN 0.245 nan 8.240 nan 0.000 0.442 107 I N 3.313 123.834 120.570 -0.081 0.000 2.355 107 I HA 0.601 4.771 4.170 0.000 0.000 0.288 107 I C 0.311 176.384 176.117 -0.074 0.000 0.999 107 I CA -1.073 60.171 61.300 -0.093 0.000 1.163 107 I CB 0.669 38.611 38.000 -0.097 0.000 1.316 107 I HN 0.663 nan 8.210 nan 0.000 0.454 108 A N 5.328 128.115 122.820 -0.055 0.000 2.340 108 A HA 0.977 5.297 4.320 0.000 0.000 0.331 108 A C -0.518 177.052 177.584 -0.023 0.000 1.140 108 A CA -0.493 51.517 52.037 -0.045 0.000 0.801 108 A CB 1.663 20.642 19.000 -0.035 0.000 1.234 108 A HN 0.825 nan 8.150 nan 0.000 0.469 109 A N 0.840 123.644 122.820 -0.026 0.000 2.486 109 A HA 0.698 5.018 4.320 0.000 0.000 0.300 109 A C -1.554 176.037 177.584 0.012 0.000 1.048 109 A CA -0.409 51.633 52.037 0.007 0.000 0.696 109 A CB 1.384 20.369 19.000 -0.026 0.000 1.278 109 A HN 1.721 nan 8.150 nan 0.000 0.405 110 L N 2.574 123.840 121.223 0.071 0.000 2.349 110 L HA 0.713 5.053 4.340 0.000 0.000 0.278 110 L C -1.415 175.558 176.870 0.171 0.000 0.996 110 L CA -0.251 54.642 54.840 0.089 0.000 0.825 110 L CB 1.087 43.194 42.059 0.081 0.000 1.243 110 L HN 0.619 nan 8.230 nan 0.000 0.412 111 L N 4.289 125.633 121.223 0.201 0.000 2.329 111 L HA 0.724 5.064 4.340 0.000 0.000 0.279 111 L C -0.136 177.085 176.870 0.585 0.000 1.014 111 L CA -0.418 54.658 54.840 0.395 0.000 0.814 111 L CB 1.787 44.038 42.059 0.320 0.000 1.257 111 L HN 0.634 nan 8.230 nan 0.000 0.424 112 S N 1.705 117.714 115.700 0.516 0.000 2.595 112 S HA 0.442 4.912 4.470 0.000 0.000 0.281 112 S C -2.092 172.441 174.600 -0.112 0.000 1.117 112 S CA -0.961 57.373 58.200 0.222 0.000 0.873 112 S CB 2.412 65.687 63.200 0.126 0.000 1.108 112 S HN 0.362 nan 8.310 nan 0.000 0.477 113 P HA -0.057 nan 4.420 nan 0.000 0.218 113 P C 0.030 177.292 177.300 -0.064 0.000 1.148 113 P CA 1.362 64.051 63.100 -0.685 0.000 0.822 113 P CB 0.056 31.447 31.700 -0.516 0.000 0.784 114 Y N -2.007 118.250 120.300 -0.070 0.000 2.660 114 Y HA 0.473 5.023 4.550 0.000 0.000 0.254 114 Y C 0.550 176.535 175.900 0.141 0.000 1.176 114 Y CA -0.169 57.935 58.100 0.007 0.000 1.195 114 Y CB 0.589 38.961 38.460 -0.147 0.000 1.190 114 Y HN -0.194 nan 8.280 nan 0.000 0.535 115 S N 0.055 115.953 115.700 0.330 0.000 2.537 115 S HA 0.629 5.099 4.470 0.000 0.000 0.271 115 S C -1.730 173.013 174.600 0.237 0.000 1.148 115 S CA -0.511 57.816 58.200 0.213 0.000 0.868 115 S CB 0.677 63.937 63.200 0.100 0.000 1.115 115 S HN 0.191 nan 8.310 nan 0.000 0.461 116 Y N 0.419 120.731 120.300 0.021 0.000 2.615 116 Y HA 0.859 5.409 4.550 0.000 0.000 0.341 116 Y C -0.429 175.471 175.900 0.001 0.000 1.089 116 Y CA -0.840 57.274 58.100 0.022 0.000 1.049 116 Y CB 0.925 39.380 38.460 -0.008 0.000 1.296 116 Y HN 0.649 nan 8.280 nan 0.000 0.470 117 S N 0.447 116.248 115.700 0.169 0.000 2.677 117 S HA 0.891 5.361 4.470 0.000 0.000 0.304 117 S C -0.892 173.819 174.600 0.184 0.000 1.108 117 S CA -0.431 57.820 58.200 0.084 0.000 0.944 117 S CB 1.994 65.222 63.200 0.046 0.000 1.127 117 S HN 1.156 nan 8.310 nan 0.000 0.511 118 T N -0.060 114.564 114.554 0.116 0.000 2.885 118 T HA 0.650 5.000 4.350 0.000 0.000 0.322 118 T C -1.465 173.261 174.700 0.044 0.000 1.387 118 T CA -0.248 61.908 62.100 0.093 0.000 1.041 118 T CB 1.846 70.790 68.868 0.128 0.000 1.287 118 T HN 0.981 nan 8.240 nan 0.000 0.491 119 T N 1.330 115.893 114.554 0.014 0.000 2.868 119 T HA 0.783 5.133 4.350 0.000 0.000 0.306 119 T C -1.514 173.166 174.700 -0.033 0.000 1.224 119 T CA -0.118 61.979 62.100 -0.004 0.000 1.012 119 T CB 1.360 70.226 68.868 -0.004 0.000 1.221 119 T HN 1.013 nan 8.240 nan 0.000 0.499 120 A N 2.388 125.182 122.820 -0.043 0.000 2.330 120 A HA 0.796 5.116 4.320 0.000 0.000 0.327 120 A C -0.961 176.591 177.584 -0.053 0.000 1.155 120 A CA -0.526 51.469 52.037 -0.070 0.000 0.803 120 A CB 1.271 20.211 19.000 -0.101 0.000 1.208 120 A HN 0.713 nan 8.150 nan 0.000 0.477 121 V N 2.859 122.736 119.914 -0.061 0.000 2.409 121 V HA 0.497 4.617 4.120 0.000 0.000 0.291 121 V C -0.590 175.437 176.094 -0.111 0.000 1.020 121 V CA -0.434 61.825 62.300 -0.068 0.000 0.848 121 V CB 1.458 33.248 31.823 -0.055 0.000 0.990 121 V HN 0.646 nan 8.190 nan 0.000 0.430 122 V N 4.527 124.353 119.914 -0.147 0.000 2.483 122 V HA 0.707 4.827 4.120 0.000 0.000 0.297 122 V C 0.142 176.108 176.094 -0.213 0.000 1.027 122 V CA -0.322 61.806 62.300 -0.286 0.000 0.855 122 V CB 2.057 33.702 31.823 -0.297 0.000 0.995 122 V HN 1.026 nan 8.190 nan 0.000 0.424 123 T N 1.113 115.532 114.554 -0.225 0.000 2.907 123 T HA 0.696 5.046 4.350 0.000 0.000 0.290 123 T C -0.636 173.985 174.700 -0.132 0.000 1.066 123 T CA -0.810 61.208 62.100 -0.137 0.000 1.012 123 T CB 2.674 71.488 68.868 -0.090 0.000 1.184 123 T HN 0.464 nan 8.240 nan 0.000 0.522 124 N N 0.000 118.652 118.700 -0.079 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667