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 1iik_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPCSYSTT 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 0.000 174.982 174.990 -0.013 0.000 1.270 10 C CA 0.000 59.010 59.018 -0.014 0.000 1.963 10 C CB 0.000 27.748 27.740 0.013 0.000 2.134 11 P HA 0.171 nan 4.420 nan 0.000 0.234 11 P C 0.075 177.318 177.300 -0.094 0.000 1.175 11 P CA 0.346 63.434 63.100 -0.020 0.000 0.801 11 P CB 0.433 32.153 31.700 0.033 0.000 0.891 12 L N 0.471 121.529 121.223 -0.274 0.000 2.313 12 L HA 0.627 4.967 4.340 0.000 0.000 0.283 12 L C -0.642 176.141 176.870 -0.145 0.000 1.013 12 L CA -0.589 54.076 54.840 -0.292 0.000 0.816 12 L CB 1.497 43.186 42.059 -0.617 0.000 1.236 12 L HN -0.192 nan 8.230 nan 0.000 0.419 13 M N 5.069 124.615 119.600 -0.090 0.000 2.572 13 M HA 0.598 5.078 4.480 0.000 0.000 0.299 13 M C -1.882 174.344 176.300 -0.124 0.000 1.205 13 M CA -0.649 54.585 55.300 -0.109 0.000 0.876 13 M CB 2.327 34.890 32.600 -0.062 0.000 1.728 13 M HN 0.382 nan 8.290 nan 0.000 0.458 14 V N 3.683 123.493 119.914 -0.172 0.000 2.531 14 V HA 0.541 4.661 4.120 0.000 0.000 0.301 14 V C -0.691 175.300 176.094 -0.172 0.000 1.034 14 V CA -0.822 61.392 62.300 -0.144 0.000 0.865 14 V CB 2.084 33.831 31.823 -0.127 0.000 0.995 14 V HN 0.816 nan 8.190 nan 0.000 0.424 15 K N 3.780 124.101 120.400 -0.131 0.000 2.426 15 K HA 0.794 5.114 4.320 0.000 0.000 0.254 15 K C -1.821 174.714 176.600 -0.107 0.000 0.936 15 K CA -0.450 55.763 56.287 -0.124 0.000 0.801 15 K CB 2.161 34.604 32.500 -0.094 0.000 1.139 15 K HN 0.491 nan 8.250 nan 0.000 0.424 16 V N 5.588 125.427 119.914 -0.126 0.000 2.540 16 V HA 0.492 4.612 4.120 0.000 0.000 0.302 16 V C -0.422 175.591 176.094 -0.135 0.000 1.035 16 V CA -0.917 61.297 62.300 -0.143 0.000 0.873 16 V CB 1.529 33.225 31.823 -0.213 0.000 0.992 16 V HN 0.695 nan 8.190 nan 0.000 0.428 17 L N 2.953 124.117 121.223 -0.098 0.000 2.333 17 L HA 0.666 5.006 4.340 0.000 0.000 0.269 17 L C -0.733 176.110 176.870 -0.046 0.000 1.010 17 L CA -0.592 54.213 54.840 -0.058 0.000 0.818 17 L CB 2.165 44.218 42.059 -0.009 0.000 1.306 17 L HN 0.566 nan 8.230 nan 0.000 0.430 18 D N 0.950 121.352 120.400 0.003 0.000 2.381 18 D HA 0.377 5.017 4.640 0.000 0.000 0.235 18 D C 0.345 176.749 176.300 0.174 0.000 1.068 18 D CA -0.365 53.698 54.000 0.105 0.000 0.832 18 D CB 2.260 43.136 40.800 0.126 0.000 1.101 18 D HN 0.602 nan 8.370 nan 0.000 0.515 19 A N 3.284 126.249 122.820 0.241 0.000 2.167 19 A HA 0.036 4.356 4.320 0.000 0.000 0.214 19 A C 1.839 179.535 177.584 0.187 0.000 1.151 19 A CA 0.534 52.681 52.037 0.185 0.000 0.735 19 A CB 0.153 19.255 19.000 0.169 0.000 0.802 19 A HN 0.476 nan 8.150 nan 0.000 0.467 20 V N -0.588 119.494 119.914 0.280 0.000 2.426 20 V HA -0.072 4.048 4.120 0.000 0.000 0.242 20 V C 2.354 178.553 176.094 0.175 0.000 1.036 20 V CA 1.735 64.170 62.300 0.226 0.000 1.044 20 V CB -0.536 31.476 31.823 0.315 0.000 0.688 20 V HN 0.488 nan 8.190 nan 0.000 0.462 21 R N 0.146 120.762 120.500 0.193 0.000 2.280 21 R HA 0.275 4.615 4.340 0.000 0.000 0.195 21 R C 1.281 177.639 176.300 0.096 0.000 0.935 21 R CA 0.616 56.794 56.100 0.130 0.000 1.033 21 R CB 0.177 30.553 30.300 0.128 0.000 0.964 21 R HN 0.551 nan 8.270 nan 0.000 0.489 22 G N 1.695 110.555 108.800 0.100 0.000 2.351 22 G HA2 -0.280 3.680 3.960 0.000 0.000 0.297 22 G HA3 -0.280 3.680 3.960 0.000 0.000 0.297 22 G C -0.209 174.725 174.900 0.055 0.000 1.054 22 G CA 0.521 45.663 45.100 0.071 0.000 1.123 22 G HN 0.452 nan 8.290 nan 0.000 0.512 23 S N -1.571 114.163 115.700 0.057 0.000 2.672 23 S HA 0.870 5.340 4.470 0.000 0.000 0.271 23 S C -3.304 171.308 174.600 0.020 0.000 1.171 23 S CA -1.146 57.077 58.200 0.038 0.000 0.817 23 S CB 2.380 65.608 63.200 0.046 0.000 1.150 23 S HN 0.153 nan 8.310 nan 0.000 0.478 24 P HA 0.445 nan 4.420 nan 0.000 0.272 24 P C -1.093 176.177 177.300 -0.049 0.000 1.223 24 P CA -0.211 62.870 63.100 -0.032 0.000 0.784 24 P CB 0.334 32.017 31.700 -0.027 0.000 0.923 25 A N 3.593 126.324 122.820 -0.148 0.000 2.316 25 A HA 0.442 4.762 4.320 0.000 0.000 0.311 25 A C 0.054 177.528 177.584 -0.183 0.000 1.339 25 A CA -0.481 51.379 52.037 -0.296 0.000 0.960 25 A CB -0.809 17.765 19.000 -0.711 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 1.869 122.432 120.570 -0.012 0.000 2.488 26 I HA 0.220 4.390 4.170 0.000 0.000 0.299 26 I C 1.162 177.302 176.117 0.039 0.000 0.984 26 I CA -0.508 60.794 61.300 0.004 0.000 1.250 26 I CB 1.013 39.029 38.000 0.027 0.000 1.389 26 I HN 0.885 nan 8.210 nan 0.000 0.488 27 N N 2.353 121.051 118.700 -0.003 0.000 2.735 27 N HA -0.151 4.589 4.740 0.000 0.000 0.248 27 N C -0.933 174.584 175.510 0.011 0.000 1.083 27 N CA -0.081 52.972 53.050 0.004 0.000 0.703 27 N CB -0.190 38.310 38.487 0.022 0.000 1.005 27 N HN 0.286 nan 8.380 nan 0.000 0.550 28 V N 1.321 121.206 119.914 -0.048 0.000 2.432 28 V HA 0.527 4.647 4.120 0.000 0.000 0.275 28 V C 0.890 176.943 176.094 -0.069 0.000 1.043 28 V CA -0.301 61.954 62.300 -0.075 0.000 0.925 28 V CB 1.369 33.058 31.823 -0.223 0.000 0.985 28 V HN 0.347 nan 8.190 nan 0.000 0.466 29 A N 5.410 128.216 122.820 -0.024 0.000 2.450 29 A HA 0.594 4.914 4.320 0.000 0.000 0.255 29 A C -0.350 177.217 177.584 -0.029 0.000 1.096 29 A CA -0.112 51.910 52.037 -0.024 0.000 0.778 29 A CB 0.339 19.384 19.000 0.074 0.000 1.031 29 A HN 0.726 nan 8.150 nan 0.000 0.494 30 V N 4.832 124.667 119.914 -0.133 0.000 2.577 30 V HA 0.359 4.479 4.120 0.000 0.000 0.303 30 V C -0.604 175.330 176.094 -0.266 0.000 1.042 30 V CA -0.567 61.664 62.300 -0.115 0.000 0.872 30 V CB 1.582 33.329 31.823 -0.128 0.000 0.998 30 V HN 0.962 nan 8.190 nan 0.000 0.423 31 H N 3.044 122.050 119.070 -0.106 0.000 2.489 31 H HA 0.626 5.182 4.556 0.000 0.000 0.343 31 H C -1.004 174.147 175.328 -0.296 0.000 1.086 31 H CA -0.500 55.403 56.048 -0.241 0.000 1.198 31 H CB 2.561 32.182 29.762 -0.234 0.000 1.490 31 H HN 0.408 nan 8.280 nan 0.000 0.504 32 V N 4.568 124.312 119.914 -0.283 0.000 2.547 32 V HA 0.373 4.493 4.120 0.000 0.000 0.299 32 V C -0.462 175.449 176.094 -0.304 0.000 1.040 32 V CA -0.545 61.699 62.300 -0.094 0.000 0.913 32 V CB 1.142 33.059 31.823 0.156 0.000 0.992 32 V HN 0.497 nan 8.190 nan 0.000 0.449 33 F N 2.282 122.340 119.950 0.180 0.000 2.588 33 F HA 0.722 5.249 4.527 0.000 0.000 0.314 33 F C 0.048 175.960 175.800 0.187 0.000 1.069 33 F CA -0.821 57.304 58.000 0.209 0.000 0.931 33 F CB 2.098 41.165 39.000 0.111 0.000 1.260 33 F HN 0.318 nan 8.300 nan 0.000 0.465 34 R N 1.737 122.434 120.500 0.329 0.000 2.494 34 R HA 0.404 4.744 4.340 0.000 0.000 0.305 34 R C -0.970 175.355 176.300 0.043 0.000 0.959 34 R CA -0.884 55.154 56.100 -0.103 0.000 0.864 34 R CB 1.451 31.523 30.300 -0.381 0.000 1.159 34 R HN 0.679 nan 8.270 nan 0.000 0.446 35 K N 2.804 123.106 120.400 -0.163 0.000 2.383 35 K HA 0.228 4.548 4.320 0.000 0.000 0.286 35 K C -0.568 175.831 176.600 -0.334 0.000 1.051 35 K CA -0.024 55.972 56.287 -0.486 0.000 0.974 35 K CB 0.910 33.006 32.500 -0.673 0.000 0.968 35 K HN 0.673 nan 8.250 nan 0.000 0.475 36 A N 3.379 126.029 122.820 -0.282 0.000 2.246 36 A HA 0.467 4.787 4.320 0.000 0.000 0.291 36 A C 1.140 178.607 177.584 -0.195 0.000 1.103 36 A CA 0.305 52.232 52.037 -0.184 0.000 0.844 36 A CB 0.519 19.449 19.000 -0.117 0.000 1.136 36 A HN 0.915 nan 8.150 nan 0.000 0.500 37 A N 0.032 122.770 122.820 -0.137 0.000 1.940 37 A HA -0.155 4.165 4.320 0.000 0.000 0.219 37 A C 1.313 178.820 177.584 -0.128 0.000 1.176 37 A CA 2.193 54.157 52.037 -0.122 0.000 0.631 37 A CB -0.745 18.204 19.000 -0.085 0.000 0.814 37 A HN 0.888 nan 8.150 nan 0.000 0.446 38 D N -2.186 118.138 120.400 -0.126 0.000 2.319 38 D HA 0.120 4.760 4.640 0.000 0.000 0.230 38 D C -0.215 175.984 176.300 -0.169 0.000 1.094 38 D CA 0.628 54.555 54.000 -0.122 0.000 0.856 38 D CB -0.254 40.492 40.800 -0.091 0.000 0.915 38 D HN 0.318 nan 8.370 nan 0.000 0.517 39 D N -0.899 119.356 120.400 -0.242 0.000 3.006 39 D HA -0.157 4.483 4.640 0.000 0.000 0.205 39 D C -0.076 175.944 176.300 -0.467 0.000 1.075 39 D CA 1.505 55.293 54.000 -0.353 0.000 1.000 39 D CB -1.825 38.819 40.800 -0.259 0.000 1.097 39 D HN 0.591 nan 8.370 nan 0.000 0.426 40 T N -3.158 111.186 114.554 -0.350 0.000 2.874 40 T HA 0.482 4.832 4.350 0.000 0.000 0.281 40 T C 0.192 174.670 174.700 -0.371 0.000 0.994 40 T CA -0.612 61.300 62.100 -0.313 0.000 1.015 40 T CB 1.000 69.794 68.868 -0.123 0.000 1.028 40 T HN 0.182 nan 8.240 nan 0.000 0.523 41 W N 1.085 122.335 121.300 -0.083 0.000 2.332 41 W HA 0.420 5.080 4.660 -0.000 0.000 0.306 41 W C 0.589 177.154 176.519 0.076 0.000 1.149 41 W CA -0.694 56.610 57.345 -0.068 0.000 1.271 41 W CB 0.650 29.938 29.460 -0.287 0.000 1.243 41 W HN 0.790 nan 8.180 nan 0.000 0.459 42 E N 5.738 126.176 120.200 0.397 0.000 2.134 42 E HA 0.323 4.673 4.350 0.000 0.000 0.278 42 E C -2.244 174.637 176.600 0.469 0.000 0.959 42 E CA -2.509 54.095 56.400 0.339 0.000 0.783 42 E CB 1.208 31.018 29.700 0.183 0.000 1.095 42 E HN 0.011 nan 8.360 nan 0.000 0.399 43 P HA -0.042 nan 4.420 nan 0.000 0.264 43 P C -0.982 176.430 177.300 0.186 0.000 1.183 43 P CA 0.385 63.590 63.100 0.175 0.000 0.763 43 P CB 0.307 32.085 31.700 0.129 0.000 0.807 44 F N 2.795 122.695 119.950 -0.083 0.000 2.577 44 F HA 0.595 5.122 4.527 -0.000 0.000 0.282 44 F C -0.084 175.695 175.800 -0.034 0.000 0.957 44 F CA 0.605 58.612 58.000 0.011 0.000 1.168 44 F CB 0.425 39.500 39.000 0.126 0.000 0.958 44 F HN 0.411 nan 8.300 nan 0.000 0.702 45 A N -0.203 122.528 122.820 -0.148 0.000 2.583 45 A HA 0.652 4.972 4.320 0.000 0.000 0.292 45 A C -1.088 176.363 177.584 -0.222 0.000 1.045 45 A CA 0.085 51.977 52.037 -0.241 0.000 0.672 45 A CB 0.467 19.297 19.000 -0.284 0.000 1.283 45 A HN 0.646 nan 8.150 nan 0.000 0.419 46 S N -0.772 114.778 115.700 -0.249 0.000 2.636 46 S HA 0.990 5.460 4.470 0.000 0.000 0.268 46 S C -0.179 174.253 174.600 -0.279 0.000 1.159 46 S CA 0.081 58.070 58.200 -0.350 0.000 0.815 46 S CB 1.011 63.864 63.200 -0.578 0.000 1.130 46 S HN 2.769 nan 8.310 nan 0.000 0.471 47 G N 0.135 108.753 108.800 -0.304 0.000 2.321 47 G HA2 0.516 4.476 3.960 0.000 0.000 0.296 47 G HA3 0.516 4.476 3.960 0.000 0.000 0.296 47 G C -2.401 172.390 174.900 -0.182 0.000 1.287 47 G CA -0.891 44.088 45.100 -0.202 0.000 0.846 47 G HN 0.677 nan 8.290 nan 0.000 0.508 48 K N 0.717 121.041 120.400 -0.126 0.000 2.324 48 K HA 0.572 4.892 4.320 0.000 0.000 0.253 48 K C 0.096 176.638 176.600 -0.096 0.000 0.932 48 K CA -0.574 55.653 56.287 -0.100 0.000 0.799 48 K CB 2.008 34.468 32.500 -0.067 0.000 1.154 48 K HN 0.845 nan 8.250 nan 0.000 0.425 49 T N -0.615 113.876 114.554 -0.104 0.000 2.932 49 T HA 0.042 4.392 4.350 0.000 0.000 0.312 49 T C 0.893 175.548 174.700 -0.076 0.000 1.071 49 T CA -0.583 61.451 62.100 -0.110 0.000 1.128 49 T CB 0.678 69.466 68.868 -0.133 0.000 0.984 49 T HN 0.576 nan 8.240 nan 0.000 0.549 50 S N 1.226 116.885 115.700 -0.067 0.000 2.625 50 S HA 0.179 4.649 4.470 0.000 0.000 0.262 50 S C 1.216 175.800 174.600 -0.028 0.000 1.223 50 S CA -0.504 57.675 58.200 -0.034 0.000 0.993 50 S CB 0.383 63.577 63.200 -0.010 0.000 1.051 50 S HN 0.889 nan 8.310 nan 0.000 0.562 51 E N 0.187 120.380 120.200 -0.012 0.000 2.265 51 E HA -0.144 4.206 4.350 0.000 0.000 0.196 51 E C 1.611 178.206 176.600 -0.008 0.000 0.996 51 E CA 1.248 57.644 56.400 -0.006 0.000 0.832 51 E CB -0.235 29.465 29.700 -0.001 0.000 0.756 51 E HN 0.760 nan 8.360 nan 0.000 0.491 52 S N -1.475 114.219 115.700 -0.009 0.000 2.575 52 S HA 0.200 4.670 4.470 0.000 0.000 0.215 52 S C 1.391 175.971 174.600 -0.033 0.000 0.966 52 S CA 0.369 58.564 58.200 -0.008 0.000 0.911 52 S CB 0.590 63.799 63.200 0.015 0.000 0.780 52 S HN 0.395 nan 8.310 nan 0.000 0.514 53 G N 0.655 109.422 108.800 -0.055 0.000 2.148 53 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 53 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 53 G C -0.291 174.536 174.900 -0.122 0.000 0.981 53 G CA 0.295 45.340 45.100 -0.093 0.000 0.670 53 G HN 0.630 nan 8.290 nan 0.000 0.528 54 E N -0.975 119.149 120.200 -0.127 0.000 2.212 54 E HA 0.691 5.041 4.350 0.000 0.000 0.270 54 E C -0.899 175.529 176.600 -0.286 0.000 0.956 54 E CA -1.081 55.177 56.400 -0.237 0.000 0.825 54 E CB 2.185 31.730 29.700 -0.258 0.000 1.167 54 E HN 0.146 nan 8.360 nan 0.000 0.400 55 L N 3.187 124.170 121.223 -0.401 0.000 2.427 55 L HA 0.278 4.618 4.340 0.000 0.000 0.264 55 L C -1.194 175.452 176.870 -0.374 0.000 0.989 55 L CA -0.307 54.352 54.840 -0.301 0.000 0.865 55 L CB 0.506 42.442 42.059 -0.204 0.000 1.209 55 L HN 0.553 nan 8.230 nan 0.000 0.430 56 H N 2.873 121.899 119.070 -0.073 0.000 2.630 56 H HA 0.565 5.121 4.556 0.000 0.000 0.343 56 H C 0.765 176.045 175.328 -0.080 0.000 1.232 56 H CA -0.099 55.905 56.048 -0.073 0.000 1.294 56 H CB 1.636 31.363 29.762 -0.059 0.000 1.746 56 H HN 0.710 nan 8.280 nan 0.000 0.593 57 G N 0.651 109.490 108.800 0.065 0.000 2.198 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 57 G C 1.036 175.899 174.900 -0.062 0.000 1.025 57 G CA 0.660 45.754 45.100 -0.010 0.000 0.769 57 G HN 0.523 nan 8.290 nan 0.000 0.507 58 L N -1.214 119.958 121.223 -0.084 0.000 2.093 58 L HA 0.187 4.527 4.340 0.000 0.000 0.208 58 L C 1.780 178.556 176.870 -0.156 0.000 1.085 58 L CA 1.993 56.759 54.840 -0.123 0.000 0.755 58 L CB -0.045 41.945 42.059 -0.115 0.000 0.904 58 L HN 0.499 nan 8.230 nan 0.000 0.435 59 T N -2.497 111.982 114.554 -0.124 0.000 2.671 59 T HA 0.427 4.777 4.350 0.000 0.000 0.300 59 T C -0.910 173.767 174.700 -0.038 0.000 1.238 59 T CA -0.122 61.920 62.100 -0.096 0.000 1.020 59 T CB 1.576 70.463 68.868 0.032 0.000 1.503 59 T HN 0.154 nan 8.240 nan 0.000 0.497 60 T N -1.334 113.244 114.554 0.040 0.000 2.907 60 T HA 0.522 4.872 4.350 0.000 0.000 0.290 60 T C 0.945 175.730 174.700 0.142 0.000 1.066 60 T CA -0.532 61.604 62.100 0.060 0.000 1.012 60 T CB 1.670 70.567 68.868 0.048 0.000 1.184 60 T HN 0.707 nan 8.240 nan 0.000 0.522 61 E N 0.190 120.465 120.200 0.125 0.000 2.160 61 E HA -0.204 4.146 4.350 0.000 0.000 0.195 61 E C 1.674 178.379 176.600 0.175 0.000 0.991 61 E CA 1.535 58.035 56.400 0.167 0.000 0.810 61 E CB 0.043 29.812 29.700 0.115 0.000 0.742 61 E HN 0.756 nan 8.360 nan 0.000 0.466 62 E N -0.019 120.263 120.200 0.136 0.000 2.046 62 E HA -0.168 4.182 4.350 0.000 0.000 0.190 62 E C 2.063 178.762 176.600 0.165 0.000 0.982 62 E CA 0.728 57.202 56.400 0.123 0.000 0.800 62 E CB 0.001 29.752 29.700 0.084 0.000 0.756 62 E HN 0.096 nan 8.360 nan 0.000 0.449 63 E N 0.364 120.691 120.200 0.210 0.000 2.274 63 E HA -0.087 4.263 4.350 0.000 0.000 0.194 63 E C 0.120 176.996 176.600 0.460 0.000 0.996 63 E CA 0.171 56.754 56.400 0.305 0.000 0.840 63 E CB -0.084 29.790 29.700 0.289 0.000 0.772 63 E HN 0.034 nan 8.360 nan 0.000 0.491 64 F N 2.411 122.494 119.950 0.222 0.000 2.659 64 F HA 0.107 4.634 4.527 -0.000 0.000 0.360 64 F C 0.272 176.127 175.800 0.092 0.000 1.218 64 F CA -1.029 57.055 58.000 0.140 0.000 1.317 64 F CB -0.591 38.437 39.000 0.047 0.000 1.697 64 F HN -0.303 nan 8.300 nan 0.000 0.637 65 V N 0.152 120.060 119.914 -0.010 0.000 3.083 65 V HA 0.326 4.446 4.120 0.000 0.000 0.306 65 V C 0.494 176.472 176.094 -0.193 0.000 1.077 65 V CA -1.166 61.085 62.300 -0.081 0.000 1.073 65 V CB 0.645 32.467 31.823 -0.002 0.000 1.081 65 V HN 0.408 nan 8.190 nan 0.000 0.474 66 E N 1.161 121.278 120.200 -0.138 0.000 2.442 66 E HA 0.464 4.814 4.350 0.000 0.000 0.262 66 E C 0.378 176.910 176.600 -0.113 0.000 1.004 66 E CA 1.019 57.347 56.400 -0.120 0.000 0.928 66 E CB 0.528 30.190 29.700 -0.063 0.000 0.937 66 E HN 1.239 nan 8.360 nan 0.000 0.446 67 G N 1.468 110.204 108.800 -0.107 0.000 2.341 67 G HA2 0.180 4.140 3.960 0.000 0.000 0.293 67 G HA3 0.180 4.140 3.960 0.000 0.000 0.293 67 G C -1.326 173.433 174.900 -0.235 0.000 1.298 67 G CA -1.097 43.870 45.100 -0.223 0.000 0.868 67 G HN 0.391 nan 8.290 nan 0.000 0.540 68 I N 0.769 121.143 120.570 -0.327 0.000 2.331 68 I HA 0.479 4.649 4.170 0.000 0.000 0.292 68 I C -0.757 175.143 176.117 -0.362 0.000 0.998 68 I CA -0.556 60.610 61.300 -0.224 0.000 1.267 68 I CB 1.071 39.012 38.000 -0.099 0.000 1.386 68 I HN 0.393 nan 8.210 nan 0.000 0.476 69 Y N 4.843 124.904 120.300 -0.398 0.000 2.524 69 Y HA 0.495 5.045 4.550 0.000 0.000 0.344 69 Y C -0.084 175.595 175.900 -0.367 0.000 1.012 69 Y CA -0.939 56.937 58.100 -0.374 0.000 1.068 69 Y CB 1.864 39.937 38.460 -0.646 0.000 1.249 69 Y HN 0.383 nan 8.280 nan 0.000 0.468 70 K N 1.710 122.055 120.400 -0.092 0.000 2.376 70 K HA 0.722 5.042 4.320 0.000 0.000 0.257 70 K C -2.014 174.612 176.600 0.044 0.000 0.939 70 K CA -0.594 55.546 56.287 -0.245 0.000 0.809 70 K CB 1.318 33.234 32.500 -0.974 0.000 1.121 70 K HN 0.531 nan 8.250 nan 0.000 0.425 71 V N 3.966 123.940 119.914 0.099 0.000 2.347 71 V HA 0.268 4.388 4.120 0.000 0.000 0.280 71 V C -0.517 175.605 176.094 0.045 0.000 1.021 71 V CA -0.645 61.726 62.300 0.119 0.000 0.847 71 V CB 1.228 33.146 31.823 0.159 0.000 0.990 71 V HN 0.826 nan 8.190 nan 0.000 0.444 72 E N 4.891 125.128 120.200 0.062 0.000 2.145 72 E HA 0.554 4.905 4.350 0.000 0.000 0.270 72 E C -1.151 175.451 176.600 0.003 0.000 0.906 72 E CA -0.537 55.851 56.400 -0.020 0.000 0.761 72 E CB 1.284 30.973 29.700 -0.019 0.000 1.116 72 E HN 0.638 nan 8.360 nan 0.000 0.408 73 I N 3.543 124.090 120.570 -0.038 0.000 2.339 73 I HA 0.128 4.298 4.170 0.000 0.000 0.290 73 I C -0.131 175.996 176.117 0.017 0.000 0.994 73 I CA -0.711 60.567 61.300 -0.037 0.000 1.191 73 I CB 1.344 39.278 38.000 -0.110 0.000 1.343 73 I HN 0.472 nan 8.210 nan 0.000 0.458 74 D N 4.964 125.394 120.400 0.050 0.000 2.551 74 D HA 0.008 4.648 4.640 0.000 0.000 0.223 74 D C 1.475 177.824 176.300 0.082 0.000 1.144 74 D CA -0.053 54.008 54.000 0.100 0.000 1.025 74 D CB 0.555 41.424 40.800 0.114 0.000 1.085 74 D HN 0.672 nan 8.370 nan 0.000 0.506 75 T N -0.155 114.459 114.554 0.099 0.000 2.904 75 T HA -0.147 4.203 4.350 0.000 0.000 0.267 75 T C 1.814 176.673 174.700 0.265 0.000 1.059 75 T CA 0.746 62.921 62.100 0.125 0.000 1.137 75 T CB 0.004 69.000 68.868 0.214 0.000 0.879 75 T HN 0.268 nan 8.240 nan 0.000 0.467 76 K N 1.182 121.741 120.400 0.265 0.000 2.009 76 K HA -0.115 4.205 4.320 0.000 0.000 0.210 76 K C 2.566 179.291 176.600 0.209 0.000 1.049 76 K CA 1.710 58.156 56.287 0.264 0.000 0.929 76 K CB -0.387 32.212 32.500 0.165 0.000 0.714 76 K HN 0.350 nan 8.250 nan 0.000 0.440 77 S N -0.025 115.763 115.700 0.146 0.000 2.382 77 S HA -0.174 4.296 4.470 0.000 0.000 0.228 77 S C 1.593 176.240 174.600 0.079 0.000 1.027 77 S CA 1.264 59.525 58.200 0.102 0.000 0.991 77 S CB -0.498 62.753 63.200 0.085 0.000 0.823 77 S HN 0.415 nan 8.310 nan 0.000 0.469 78 Y N 0.995 121.248 120.300 -0.080 0.000 2.097 78 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 78 Y C 1.901 177.673 175.900 -0.213 0.000 1.152 78 Y CA 1.437 59.398 58.100 -0.232 0.000 1.136 78 Y CB -0.628 37.564 38.460 -0.446 0.000 0.975 78 Y HN 0.284 nan 8.280 nan 0.000 0.498 79 W N 0.640 121.981 121.300 0.069 0.000 2.388 79 W HA -0.125 4.535 4.660 0.000 0.000 0.294 79 W C 2.428 178.914 176.519 -0.055 0.000 1.212 79 W CA 1.247 58.581 57.345 -0.018 0.000 1.271 79 W CB -0.226 29.295 29.460 0.102 0.000 1.126 79 W HN -0.083 nan 8.180 nan 0.000 0.535 80 K N 0.194 120.701 120.400 0.180 0.000 2.103 80 K HA -0.160 4.160 4.320 0.000 0.000 0.207 80 K C 2.226 178.842 176.600 0.027 0.000 1.048 80 K CA 1.507 57.852 56.287 0.097 0.000 0.930 80 K CB -0.533 32.015 32.500 0.080 0.000 0.716 80 K HN 0.121 nan 8.250 nan 0.000 0.444 81 A N 0.811 123.609 122.820 -0.036 0.000 2.015 81 A HA -0.072 4.248 4.320 0.000 0.000 0.219 81 A C 1.828 179.355 177.584 -0.095 0.000 1.163 81 A CA 1.102 53.093 52.037 -0.077 0.000 0.646 81 A CB -0.312 18.615 19.000 -0.122 0.000 0.806 81 A HN 0.185 nan 8.150 nan 0.000 0.448 82 L N -1.333 119.824 121.223 -0.110 0.000 2.592 82 L HA 0.220 4.560 4.340 0.000 0.000 0.227 82 L C 1.501 178.387 176.870 0.027 0.000 1.127 82 L CA 0.445 55.247 54.840 -0.065 0.000 0.884 82 L CB -0.083 41.920 42.059 -0.093 0.000 1.065 82 L HN 0.540 nan 8.230 nan 0.000 0.457 83 G N 1.466 110.290 108.800 0.040 0.000 2.176 83 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 83 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 83 G C -0.033 174.906 174.900 0.065 0.000 1.024 83 G CA 0.008 45.135 45.100 0.046 0.000 0.755 83 G HN 0.328 nan 8.290 nan 0.000 0.507 84 I N 0.830 121.467 120.570 0.112 0.000 2.436 84 I HA 0.314 4.484 4.170 0.000 0.000 0.289 84 I C 0.489 176.647 176.117 0.068 0.000 1.010 84 I CA -0.812 60.538 61.300 0.083 0.000 1.098 84 I CB 2.035 40.105 38.000 0.116 0.000 1.266 84 I HN 0.028 nan 8.210 nan 0.000 0.434 85 S N 7.989 123.694 115.700 0.008 0.000 2.509 85 S HA 0.152 4.622 4.470 0.000 0.000 0.287 85 S C -2.045 172.533 174.600 -0.037 0.000 1.248 85 S CA -0.589 57.615 58.200 0.006 0.000 1.089 85 S CB -0.158 63.038 63.200 -0.006 0.000 0.900 85 S HN 0.416 nan 8.310 nan 0.000 0.496 86 P HA 0.340 nan 4.420 nan 0.000 0.287 86 P C 0.296 177.628 177.300 0.054 0.000 1.279 86 P CA -0.776 62.330 63.100 0.010 0.000 0.867 86 P CB 0.909 32.739 31.700 0.217 0.000 1.127 87 F N 1.234 121.120 119.950 -0.107 0.000 2.188 87 F HA 0.113 4.640 4.527 -0.000 0.000 0.289 87 F C 0.840 176.520 175.800 -0.199 0.000 1.082 87 F CA 0.838 58.708 58.000 -0.216 0.000 1.282 87 F CB -0.557 38.197 39.000 -0.411 0.000 1.060 87 F HN 0.300 nan 8.300 nan 0.000 0.493 88 H N 0.591 119.717 119.070 0.094 0.000 2.551 88 H HA 0.158 4.715 4.556 0.000 0.000 0.358 88 H C 1.191 176.473 175.328 -0.078 0.000 1.151 88 H CA -0.106 55.933 56.048 -0.015 0.000 1.374 88 H CB 0.701 30.625 29.762 0.270 0.000 1.473 88 H HN 0.065 nan 8.280 nan 0.000 0.574 89 E N 1.423 121.558 120.200 -0.109 0.000 2.107 89 E HA -0.070 4.280 4.350 0.000 0.000 0.191 89 E C 0.345 176.867 176.600 -0.130 0.000 0.982 89 E CA 1.190 57.468 56.400 -0.205 0.000 0.809 89 E CB 0.148 29.601 29.700 -0.412 0.000 0.756 89 E HN 0.769 nan 8.360 nan 0.000 0.459 90 H N -3.432 115.699 119.070 0.102 0.000 2.876 90 H HA 0.609 5.165 4.556 0.000 0.000 0.284 90 H C -1.341 173.927 175.328 -0.100 0.000 1.445 90 H CA -0.799 55.261 56.048 0.021 0.000 1.141 90 H CB 0.782 30.541 29.762 -0.005 0.000 1.816 90 H HN -0.051 nan 8.280 nan 0.000 0.511 91 A N 1.025 123.796 122.820 -0.081 0.000 2.288 91 A HA 0.452 4.772 4.320 0.000 0.000 0.320 91 A C -0.469 177.027 177.584 -0.147 0.000 1.217 91 A CA -0.655 51.068 52.037 -0.524 0.000 0.840 91 A CB 0.796 19.160 19.000 -1.060 0.000 1.179 91 A HN 0.574 nan 8.150 nan 0.000 0.504 92 E N 1.337 121.530 120.200 -0.011 0.000 2.171 92 E HA 0.513 4.863 4.350 0.000 0.000 0.271 92 E C -1.272 175.360 176.600 0.052 0.000 0.916 92 E CA -0.697 55.710 56.400 0.012 0.000 0.774 92 E CB 2.279 31.999 29.700 0.034 0.000 1.128 92 E HN 0.373 nan 8.360 nan 0.000 0.403 93 V N 3.519 123.469 119.914 0.060 0.000 2.444 93 V HA 0.312 4.432 4.120 0.000 0.000 0.294 93 V C -0.415 175.805 176.094 0.210 0.000 1.022 93 V CA -0.813 61.578 62.300 0.152 0.000 0.850 93 V CB 1.591 33.510 31.823 0.160 0.000 0.992 93 V HN 0.402 nan 8.190 nan 0.000 0.426 94 V N 6.538 126.584 119.914 0.220 0.000 2.487 94 V HA 0.738 4.858 4.120 0.000 0.000 0.298 94 V C -0.520 175.770 176.094 0.327 0.000 1.028 94 V CA -0.505 61.907 62.300 0.186 0.000 0.860 94 V CB 1.254 33.148 31.823 0.118 0.000 0.991 94 V HN 0.839 nan 8.190 nan 0.000 0.427 95 F N 1.127 121.168 119.950 0.152 0.000 2.711 95 F HA 0.797 5.324 4.527 0.000 0.000 0.313 95 F C -0.513 175.384 175.800 0.162 0.000 1.141 95 F CA -0.902 57.187 58.000 0.149 0.000 0.941 95 F CB 1.606 40.694 39.000 0.146 0.000 1.349 95 F HN 0.212 nan 8.300 nan 0.000 0.464 96 T N 1.975 116.697 114.554 0.279 0.000 2.767 96 T HA 0.697 5.047 4.350 0.000 0.000 0.284 96 T C -0.192 174.669 174.700 0.269 0.000 0.973 96 T CA -0.286 61.904 62.100 0.150 0.000 0.996 96 T CB 1.110 70.050 68.868 0.121 0.000 0.927 96 T HN 0.902 nan 8.240 nan 0.000 0.456 97 A N 4.106 126.988 122.820 0.103 0.000 2.362 97 A HA 0.540 4.860 4.320 0.000 0.000 0.276 97 A C 0.307 177.918 177.584 0.045 0.000 1.153 97 A CA -0.533 51.495 52.037 -0.015 0.000 0.813 97 A CB 0.059 18.748 19.000 -0.518 0.000 1.081 97 A HN 0.673 nan 8.150 nan 0.000 0.507 98 N N 1.620 120.434 118.700 0.189 0.000 2.342 98 N HA 0.224 4.964 4.740 0.000 0.000 0.293 98 N C -0.281 175.313 175.510 0.140 0.000 1.026 98 N CA -0.531 52.601 53.050 0.136 0.000 0.857 98 N CB 1.763 40.338 38.487 0.147 0.000 1.256 98 N HN 0.510 nan 8.380 nan 0.000 0.484 99 D N 0.985 121.431 120.400 0.077 0.000 2.183 99 D HA -0.035 4.605 4.640 0.000 0.000 0.203 99 D C 1.275 177.620 176.300 0.075 0.000 0.969 99 D CA 1.141 55.187 54.000 0.076 0.000 0.842 99 D CB 0.288 41.115 40.800 0.045 0.000 0.957 99 D HN 0.472 nan 8.370 nan 0.000 0.484 100 S N 0.028 115.766 115.700 0.063 0.000 2.356 100 S HA 0.001 4.471 4.470 0.000 0.000 0.223 100 S C 1.440 176.067 174.600 0.045 0.000 1.032 100 S CA 0.925 59.154 58.200 0.048 0.000 1.005 100 S CB -0.577 62.647 63.200 0.041 0.000 0.867 100 S HN 0.351 nan 8.310 nan 0.000 0.449 101 G N 2.402 111.237 108.800 0.058 0.000 2.712 101 G HA2 0.305 4.265 3.960 0.000 0.000 0.258 101 G HA3 0.305 4.265 3.960 0.000 0.000 0.258 101 G C -2.383 172.517 174.900 0.001 0.000 1.241 101 G CA -0.893 44.224 45.100 0.027 0.000 0.923 101 G HN 0.180 nan 8.290 nan 0.000 0.548 102 P HA 0.087 nan 4.420 nan 0.000 0.276 102 P C 0.704 177.955 177.300 -0.082 0.000 1.264 102 P CA 0.063 63.116 63.100 -0.078 0.000 0.815 102 P CB 0.485 32.108 31.700 -0.128 0.000 1.121 103 R N -0.954 119.511 120.500 -0.057 0.000 2.243 103 R HA 0.204 4.544 4.340 0.000 0.000 0.193 103 R C 0.398 176.769 176.300 0.119 0.000 0.933 103 R CA 0.047 56.191 56.100 0.072 0.000 1.105 103 R CB 0.074 30.425 30.300 0.086 0.000 1.169 103 R HN 0.350 nan 8.270 nan 0.000 0.599 104 R N 1.719 122.220 120.500 0.001 0.000 2.234 104 R HA 0.243 4.583 4.340 0.000 0.000 0.324 104 R C -1.139 175.128 176.300 -0.055 0.000 1.054 104 R CA -0.225 55.900 56.100 0.042 0.000 0.912 104 R CB 0.606 30.913 30.300 0.012 0.000 1.030 104 R HN 0.014 nan 8.270 nan 0.000 0.455 105 Y N 0.911 121.194 120.300 -0.030 0.000 2.335 105 Y HA 0.192 4.742 4.550 0.000 0.000 0.339 105 Y C 0.594 176.424 175.900 -0.117 0.000 0.987 105 Y CA -0.295 57.756 58.100 -0.080 0.000 1.140 105 Y CB 1.968 40.378 38.460 -0.084 0.000 1.173 105 Y HN 0.380 nan 8.280 nan 0.000 0.486 106 T N 5.539 120.086 114.554 -0.011 0.000 2.772 106 T HA 0.421 4.771 4.350 0.000 0.000 0.288 106 T C -0.356 174.304 174.700 -0.067 0.000 0.994 106 T CA -0.525 61.550 62.100 -0.041 0.000 0.951 106 T CB 0.226 69.068 68.868 -0.043 0.000 0.933 106 T HN 0.250 nan 8.240 nan 0.000 0.447 107 I N 3.813 124.335 120.570 -0.079 0.000 2.291 107 I HA 0.436 4.606 4.170 0.000 0.000 0.290 107 I C 0.669 176.747 176.117 -0.066 0.000 1.050 107 I CA -0.864 60.385 61.300 -0.086 0.000 1.245 107 I CB 0.010 37.962 38.000 -0.081 0.000 1.405 107 I HN 0.615 nan 8.210 nan 0.000 0.478 108 A N 5.849 128.639 122.820 -0.051 0.000 2.306 108 A HA 0.889 5.209 4.320 0.000 0.000 0.314 108 A C -0.116 177.456 177.584 -0.020 0.000 1.164 108 A CA -0.425 51.587 52.037 -0.041 0.000 0.822 108 A CB 1.080 20.062 19.000 -0.031 0.000 1.130 108 A HN 0.790 nan 8.150 nan 0.000 0.496 109 A N 1.501 124.305 122.820 -0.026 0.000 2.449 109 A HA 0.685 5.005 4.320 0.000 0.000 0.302 109 A C -1.318 176.272 177.584 0.011 0.000 1.048 109 A CA -0.423 51.615 52.037 0.002 0.000 0.708 109 A CB 1.258 20.236 19.000 -0.037 0.000 1.274 109 A HN 1.519 nan 8.150 nan 0.000 0.410 110 L N 2.640 123.904 121.223 0.069 0.000 2.333 110 L HA 0.734 5.075 4.340 0.000 0.000 0.280 110 L C -1.360 175.609 176.870 0.165 0.000 1.004 110 L CA -0.274 54.618 54.840 0.087 0.000 0.820 110 L CB 1.204 43.312 42.059 0.082 0.000 1.247 110 L HN 0.624 nan 8.230 nan 0.000 0.416 111 L N 4.341 125.681 121.223 0.194 0.000 2.341 111 L HA 0.700 5.040 4.340 0.000 0.000 0.278 111 L C -0.185 177.015 176.870 0.550 0.000 1.005 111 L CA -0.379 54.685 54.840 0.375 0.000 0.818 111 L CB 1.827 44.069 42.059 0.306 0.000 1.259 111 L HN 0.616 nan 8.230 nan 0.000 0.418 112 S N 1.894 117.884 115.700 0.485 0.000 2.634 112 S HA 0.478 4.948 4.470 0.000 0.000 0.296 112 S C -2.050 172.463 174.600 -0.146 0.000 1.104 112 S CA -1.035 57.290 58.200 0.208 0.000 0.920 112 S CB 2.375 65.620 63.200 0.075 0.000 1.111 112 S HN 0.362 nan 8.310 nan 0.000 0.493 113 P HA 0.006 nan 4.420 nan 0.000 0.216 113 P C 0.354 177.499 177.300 -0.258 0.000 1.150 113 P CA 1.152 63.669 63.100 -0.972 0.000 0.837 113 P CB 0.049 31.257 31.700 -0.821 0.000 0.786 114 C N -1.672 117.553 119.300 -0.125 0.000 2.881 114 C HA 0.537 4.997 4.460 0.000 0.000 0.290 114 C C 0.770 175.798 174.990 0.064 0.000 1.362 114 C CA -0.121 58.867 59.018 -0.049 0.000 1.757 114 C CB -1.340 26.298 27.740 -0.171 0.000 2.265 114 C HN 0.154 nan 8.230 nan 0.000 0.600 115 S N 0.178 116.001 115.700 0.205 0.000 2.543 115 S HA 0.695 5.165 4.470 0.000 0.000 0.274 115 S C -1.707 173.027 174.600 0.224 0.000 1.149 115 S CA -0.361 57.934 58.200 0.158 0.000 0.866 115 S CB 1.142 64.358 63.200 0.026 0.000 1.111 115 S HN 0.504 nan 8.310 nan 0.000 0.457 116 Y N 0.389 120.729 120.300 0.066 0.000 2.571 116 Y HA 0.835 5.385 4.550 -0.000 0.000 0.341 116 Y C -0.725 175.184 175.900 0.015 0.000 1.076 116 Y CA -0.793 57.334 58.100 0.044 0.000 1.029 116 Y CB 1.078 39.546 38.460 0.013 0.000 1.308 116 Y HN 0.678 nan 8.280 nan 0.000 0.461 117 S N 1.169 117.004 115.700 0.224 0.000 2.542 117 S HA 0.820 5.290 4.470 0.000 0.000 0.293 117 S C -1.118 173.598 174.600 0.193 0.000 1.089 117 S CA -0.497 57.785 58.200 0.136 0.000 0.961 117 S CB 2.022 65.258 63.200 0.060 0.000 1.062 117 S HN 1.106 nan 8.310 nan 0.000 0.483 118 T N 1.271 115.917 114.554 0.154 0.000 2.893 118 T HA 0.739 5.089 4.350 0.000 0.000 0.293 118 T C -1.298 173.436 174.700 0.057 0.000 1.027 118 T CA -0.216 61.947 62.100 0.106 0.000 0.988 118 T CB 1.684 70.629 68.868 0.128 0.000 1.043 118 T HN 0.813 nan 8.240 nan 0.000 0.461 119 T N 2.695 117.263 114.554 0.023 0.000 2.912 119 T HA 0.727 5.077 4.350 0.000 0.000 0.299 119 T C -0.701 173.981 174.700 -0.029 0.000 1.052 119 T CA -0.612 61.489 62.100 0.001 0.000 0.996 119 T CB 1.573 70.440 68.868 -0.001 0.000 1.070 119 T HN 0.867 nan 8.240 nan 0.000 0.465 120 A N 2.113 124.908 122.820 -0.043 0.000 2.301 120 A HA 0.694 5.014 4.320 0.000 0.000 0.298 120 A C -0.369 177.171 177.584 -0.072 0.000 1.185 120 A CA -0.500 51.490 52.037 -0.078 0.000 0.830 120 A CB 0.359 19.306 19.000 -0.088 0.000 1.112 120 A HN 0.676 nan 8.150 nan 0.000 0.508 121 V N 4.373 124.237 119.914 -0.084 0.000 2.325 121 V HA 0.303 4.423 4.120 0.000 0.000 0.280 121 V C -0.522 175.498 176.094 -0.125 0.000 1.016 121 V CA -0.377 61.874 62.300 -0.082 0.000 0.818 121 V CB 1.187 32.976 31.823 -0.057 0.000 1.019 121 V HN 0.624 nan 8.190 nan 0.000 0.434 122 V N 4.850 124.663 119.914 -0.169 0.000 2.357 122 V HA 0.724 4.844 4.120 0.000 0.000 0.284 122 V C 0.440 176.418 176.094 -0.193 0.000 1.018 122 V CA -0.144 61.987 62.300 -0.282 0.000 0.841 122 V CB 1.501 33.078 31.823 -0.410 0.000 0.991 122 V HN 0.963 nan 8.190 nan 0.000 0.437 123 T N 1.574 116.031 114.554 -0.162 0.000 2.693 123 T HA 0.612 4.962 4.350 0.000 0.000 0.278 123 T C -0.509 174.148 174.700 -0.072 0.000 0.994 123 T CA -0.909 61.134 62.100 -0.095 0.000 1.033 123 T CB 2.159 70.990 68.868 -0.062 0.000 1.342 123 T HN 0.385 nan 8.240 nan 0.000 0.538 124 N N 0.000 118.676 118.700 -0.041 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 124 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667