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 1o3u_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMDAAKDD LEHAKHDLEH GFYNWAcFSS QQAAEKAVKA VFQRXGAQAW DATA SEQUENCE GYSVPDFLGE LSSRFEIPEE LMDHALELDK AcXXXXXXDA LPSGSPRNRY DATA SEQUENCE SRIEAERLVN YAEKIIRFCE DLLSRI 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.285 175.328 -0.071 0.000 0.993 -2 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 -2 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 -1 H N 0.539 119.603 119.070 -0.010 0.000 2.352 -1 H HA -0.116 4.435 4.556 -0.009 0.000 0.299 -1 H C 1.243 176.533 175.328 -0.063 0.000 1.097 -1 H CA 1.843 57.842 56.048 -0.082 0.000 1.311 -1 H CB 0.400 30.045 29.762 -0.195 0.000 1.377 -1 H HN 0.664 nan 8.280 nan 0.000 0.504 0 H N -0.213 118.953 119.070 0.159 0.000 2.387 0 H HA -0.114 4.436 4.556 -0.010 0.000 0.299 0 H C 2.553 177.927 175.328 0.077 0.000 1.099 0 H CA 1.392 57.496 56.048 0.094 0.000 1.315 0 H CB -0.010 29.789 29.762 0.062 0.000 1.380 0 H HN 0.245 nan 8.280 nan 0.000 0.513 1 M N 0.401 120.118 119.600 0.195 0.000 2.132 1 M HA -0.160 4.315 4.480 -0.009 0.000 0.263 1 M C 1.168 177.510 176.300 0.071 0.000 1.065 1 M CA 1.672 57.036 55.300 0.106 0.000 1.122 1 M CB 0.258 32.892 32.600 0.056 0.000 1.365 1 M HN 0.121 nan 8.290 nan 0.000 0.411 2 D N 0.772 121.207 120.400 0.058 0.000 2.097 2 D HA -0.117 4.518 4.640 -0.009 0.000 0.195 2 D C 1.992 178.321 176.300 0.048 0.000 0.989 2 D CA 1.813 55.832 54.000 0.031 0.000 0.827 2 D CB -0.337 40.462 40.800 -0.002 0.000 0.966 2 D HN 0.522 nan 8.370 nan 0.000 0.456 3 A N 0.951 123.812 122.820 0.068 0.000 1.933 3 A HA -0.036 4.279 4.320 -0.009 0.000 0.218 3 A C 2.306 179.940 177.584 0.084 0.000 1.175 3 A CA 2.141 54.222 52.037 0.074 0.000 0.628 3 A CB -0.679 18.371 19.000 0.083 0.000 0.814 3 A HN 0.232 nan 8.150 nan 0.000 0.444 4 A N 0.028 122.904 122.820 0.093 0.000 1.883 4 A HA -0.201 4.114 4.320 -0.009 0.000 0.217 4 A C 2.108 179.738 177.584 0.077 0.000 1.186 4 A CA 1.948 54.038 52.037 0.088 0.000 0.624 4 A CB -0.455 18.598 19.000 0.089 0.000 0.822 4 A HN 0.549 nan 8.150 nan 0.000 0.444 5 K N -0.503 119.935 120.400 0.064 0.000 2.097 5 K HA -0.120 4.195 4.320 -0.009 0.000 0.205 5 K C 1.480 178.117 176.600 0.062 0.000 1.050 5 K CA 1.357 57.678 56.287 0.057 0.000 0.938 5 K CB -0.184 32.339 32.500 0.038 0.000 0.718 5 K HN 0.409 nan 8.250 nan 0.000 0.442 6 D N 1.111 121.545 120.400 0.057 0.000 2.097 6 D HA -0.140 4.495 4.640 -0.009 0.000 0.197 6 D C 1.496 177.853 176.300 0.095 0.000 0.984 6 D CA 1.110 55.142 54.000 0.053 0.000 0.826 6 D CB -0.313 40.506 40.800 0.032 0.000 0.973 6 D HN 0.095 nan 8.370 nan 0.000 0.460 7 D N 0.238 120.705 120.400 0.112 0.000 2.133 7 D HA -0.141 4.494 4.640 -0.009 0.000 0.195 7 D C 2.144 178.540 176.300 0.160 0.000 0.997 7 D CA 0.374 54.465 54.000 0.152 0.000 0.840 7 D CB -0.328 40.535 40.800 0.104 0.000 0.947 7 D HN 0.120 nan 8.370 nan 0.000 0.452 8 L N 1.055 122.352 121.223 0.122 0.000 2.017 8 L HA -0.172 4.163 4.340 -0.009 0.000 0.208 8 L C 2.135 179.089 176.870 0.140 0.000 1.073 8 L CA 1.782 56.692 54.840 0.117 0.000 0.745 8 L CB -0.522 41.592 42.059 0.092 0.000 0.894 8 L HN -0.146 nan 8.230 nan 0.000 0.432 9 E N -1.276 119.003 120.200 0.132 0.000 2.077 9 E HA -0.277 4.068 4.350 -0.009 0.000 0.193 9 E C 2.235 178.968 176.600 0.221 0.000 0.989 9 E CA 1.677 58.160 56.400 0.139 0.000 0.800 9 E CB -0.315 29.437 29.700 0.087 0.000 0.746 9 E HN 0.700 nan 8.360 nan 0.000 0.452 10 H N -1.075 118.059 119.070 0.107 0.000 2.319 10 H HA -0.170 4.382 4.556 -0.008 0.000 0.299 10 H C 1.890 177.346 175.328 0.213 0.000 1.092 10 H CA 1.156 57.288 56.048 0.139 0.000 1.302 10 H CB 0.001 29.828 29.762 0.108 0.000 1.373 10 H HN 0.309 nan 8.280 nan 0.000 0.497 11 A N 1.064 124.048 122.820 0.273 0.000 1.908 11 A HA -0.209 4.106 4.320 -0.009 0.000 0.218 11 A C 2.251 179.965 177.584 0.217 0.000 1.181 11 A CA 1.870 54.030 52.037 0.205 0.000 0.627 11 A CB -0.381 18.712 19.000 0.157 0.000 0.818 11 A HN 0.429 nan 8.150 nan 0.000 0.445 12 K N -1.524 118.998 120.400 0.204 0.000 2.097 12 K HA -0.157 4.157 4.320 -0.009 0.000 0.205 12 K C 2.128 178.853 176.600 0.209 0.000 1.050 12 K CA 1.228 57.617 56.287 0.170 0.000 0.938 12 K CB -0.331 32.252 32.500 0.137 0.000 0.718 12 K HN 0.726 nan 8.250 nan 0.000 0.442 13 H N 1.334 120.522 119.070 0.198 0.000 2.326 13 H HA -0.121 4.429 4.556 -0.010 0.000 0.301 13 H C 1.281 176.810 175.328 0.334 0.000 1.081 13 H CA 1.538 57.743 56.048 0.263 0.000 1.334 13 H CB 0.330 30.261 29.762 0.281 0.000 1.385 13 H HN 0.168 nan 8.280 nan 0.000 0.504 14 D N 0.806 121.438 120.400 0.386 0.000 2.117 14 D HA -0.145 4.490 4.640 -0.009 0.000 0.197 14 D C 2.428 178.838 176.300 0.184 0.000 0.987 14 D CA 0.576 54.804 54.000 0.379 0.000 0.829 14 D CB -0.354 40.690 40.800 0.407 0.000 0.961 14 D HN 0.285 nan 8.370 nan 0.000 0.460 15 L N 1.541 122.866 121.223 0.170 0.000 2.012 15 L HA -0.176 4.158 4.340 -0.009 0.000 0.210 15 L C 2.145 179.017 176.870 0.003 0.000 1.073 15 L CA 1.871 56.797 54.840 0.143 0.000 0.748 15 L CB -0.645 41.501 42.059 0.145 0.000 0.891 15 L HN 0.026 nan 8.230 nan 0.000 0.431 16 E N -1.704 118.445 120.200 -0.085 0.000 2.153 16 E HA -0.251 4.094 4.350 -0.009 0.000 0.194 16 E C 1.345 177.655 176.600 -0.485 0.000 0.988 16 E CA 1.226 57.471 56.400 -0.259 0.000 0.811 16 E CB -0.175 29.339 29.700 -0.310 0.000 0.746 16 E HN 0.693 nan 8.360 nan 0.000 0.466 17 H N -1.326 117.481 119.070 -0.438 0.000 2.529 17 H HA 0.174 4.725 4.556 -0.009 0.000 0.277 17 H C 1.025 175.707 175.328 -1.076 0.000 1.004 17 H CA 0.673 56.277 56.048 -0.740 0.000 1.167 17 H CB 1.157 30.393 29.762 -0.876 0.000 1.445 17 H HN 0.419 nan 8.280 nan 0.000 0.554 18 G N 1.174 109.549 108.800 -0.708 0.000 2.143 18 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.249 18 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.249 18 G C 0.116 174.409 174.900 -1.011 0.000 0.981 18 G CA -0.272 44.256 45.100 -0.953 0.000 0.665 18 G HN 0.396 nan 8.290 nan 0.000 0.528 19 F N 1.378 121.128 119.950 -0.334 0.000 2.573 19 F HA 0.432 4.957 4.527 -0.003 0.000 0.349 19 F C 1.699 177.495 175.800 -0.007 0.000 1.213 19 F CA -1.024 56.915 58.000 -0.101 0.000 1.300 19 F CB -0.126 38.960 39.000 0.144 0.000 1.661 19 F HN 0.210 nan 8.300 nan 0.000 0.616 20 Y N 0.643 121.077 120.300 0.222 0.000 2.242 20 Y HA -0.286 4.258 4.550 -0.011 0.000 0.291 20 Y C 2.390 178.351 175.900 0.102 0.000 1.137 20 Y CA 0.664 58.841 58.100 0.128 0.000 1.181 20 Y CB -0.251 38.256 38.460 0.078 0.000 0.989 20 Y HN 0.445 nan 8.280 nan 0.000 0.527 21 N N -0.088 118.714 118.700 0.170 0.000 2.069 21 N HA -0.261 4.474 4.740 -0.009 0.000 0.191 21 N C 1.447 176.932 175.510 -0.042 0.000 1.031 21 N CA 1.946 54.971 53.050 -0.043 0.000 0.852 21 N CB -1.279 37.033 38.487 -0.292 0.000 1.018 21 N HN 0.511 nan 8.380 nan 0.000 0.423 22 W N 0.990 122.370 121.300 0.133 0.000 2.436 22 W HA 0.261 4.906 4.660 -0.024 0.000 0.284 22 W C 2.759 179.379 176.519 0.170 0.000 1.225 22 W CA 0.947 58.364 57.345 0.120 0.000 1.271 22 W CB -0.142 29.339 29.460 0.036 0.000 1.114 22 W HN 0.208 nan 8.180 nan 0.000 0.559 23 A N -0.491 122.561 122.820 0.386 0.000 1.902 23 A HA -0.278 4.036 4.320 -0.009 0.000 0.217 23 A C 1.899 179.616 177.584 0.221 0.000 1.181 23 A CA 1.733 53.938 52.037 0.279 0.000 0.623 23 A CB -1.543 17.613 19.000 0.262 0.000 0.818 23 A HN 0.454 nan 8.150 nan 0.000 0.443 24 c N -1.427 117.296 118.600 0.206 0.000 2.413 24 c HA -0.154 4.411 4.570 -0.009 0.000 0.276 24 c C 2.424 176.631 174.090 0.194 0.000 1.236 24 c CA 1.375 57.798 56.329 0.157 0.000 1.735 24 c CB -1.582 41.003 42.510 0.124 0.000 2.031 24 c HN 0.647 nan 8.230 nan 0.000 0.474 25 F N 1.941 121.953 119.950 0.104 0.000 2.069 25 F HA -0.091 4.437 4.527 0.002 0.000 0.298 25 F C 2.515 178.406 175.800 0.153 0.000 1.113 25 F CA 2.352 60.432 58.000 0.134 0.000 1.214 25 F CB -0.758 38.370 39.000 0.214 0.000 0.978 25 F HN 0.210 nan 8.300 nan 0.000 0.474 26 S N -0.344 115.440 115.700 0.140 0.000 2.382 26 S HA -0.185 4.279 4.470 -0.009 0.000 0.228 26 S C 2.188 176.791 174.600 0.005 0.000 1.027 26 S CA 1.354 59.564 58.200 0.016 0.000 0.991 26 S CB -0.523 62.735 63.200 0.097 0.000 0.823 26 S HN 0.443 nan 8.310 nan 0.000 0.469 27 S N 1.570 117.304 115.700 0.056 0.000 2.368 27 S HA -0.151 4.313 4.470 -0.009 0.000 0.225 27 S C 2.011 176.637 174.600 0.043 0.000 1.030 27 S CA 1.035 59.272 58.200 0.062 0.000 0.999 27 S CB -0.332 62.912 63.200 0.073 0.000 0.844 27 S HN 0.534 nan 8.310 nan 0.000 0.459 28 Q N 0.621 120.426 119.800 0.008 0.000 2.030 28 Q HA -0.156 4.179 4.340 -0.009 0.000 0.204 28 Q C 2.493 178.483 176.000 -0.018 0.000 0.986 28 Q CA 1.202 57.007 55.803 0.003 0.000 0.843 28 Q CB -0.202 28.520 28.738 -0.027 0.000 0.904 28 Q HN 0.476 nan 8.270 nan 0.000 0.420 29 Q N -0.050 119.675 119.800 -0.124 0.000 2.084 29 Q HA -0.149 4.186 4.340 -0.009 0.000 0.202 29 Q C 2.121 178.133 176.000 0.020 0.000 0.978 29 Q CA 1.507 57.259 55.803 -0.084 0.000 0.844 29 Q CB -0.420 28.200 28.738 -0.196 0.000 0.898 29 Q HN 0.395 nan 8.270 nan 0.000 0.426 30 A N 1.225 124.065 122.820 0.034 0.000 1.902 30 A HA -0.098 4.217 4.320 -0.009 0.000 0.217 30 A C 2.361 179.999 177.584 0.090 0.000 1.181 30 A CA 2.036 54.116 52.037 0.072 0.000 0.623 30 A CB -0.693 18.355 19.000 0.079 0.000 0.818 30 A HN 0.378 nan 8.150 nan 0.000 0.443 31 A N -0.319 122.560 122.820 0.098 0.000 1.898 31 A HA -0.143 4.172 4.320 -0.009 0.000 0.216 31 A C 1.907 179.582 177.584 0.153 0.000 1.181 31 A CA 1.555 53.669 52.037 0.127 0.000 0.620 31 A CB -0.569 18.512 19.000 0.135 0.000 0.819 31 A HN 0.625 nan 8.150 nan 0.000 0.442 32 E N 0.006 120.304 120.200 0.165 0.000 2.049 32 E HA -0.240 4.104 4.350 -0.009 0.000 0.198 32 E C 2.071 178.727 176.600 0.093 0.000 1.007 32 E CA 1.654 58.192 56.400 0.231 0.000 0.809 32 E CB -0.207 29.642 29.700 0.250 0.000 0.749 32 E HN 0.576 nan 8.360 nan 0.000 0.450 33 K N 0.259 120.705 120.400 0.077 0.000 2.097 33 K HA -0.096 4.219 4.320 -0.009 0.000 0.206 33 K C 2.193 178.823 176.600 0.051 0.000 1.049 33 K CA 0.946 57.268 56.287 0.057 0.000 0.933 33 K CB -0.108 32.463 32.500 0.118 0.000 0.717 33 K HN 0.059 nan 8.250 nan 0.000 0.442 34 A N 1.093 123.960 122.820 0.078 0.000 1.877 34 A HA -0.121 4.193 4.320 -0.009 0.000 0.216 34 A C 2.371 179.997 177.584 0.071 0.000 1.186 34 A CA 1.436 53.521 52.037 0.080 0.000 0.620 34 A CB -0.625 18.432 19.000 0.096 0.000 0.822 34 A HN 0.067 nan 8.150 nan 0.000 0.443 35 V N 0.189 120.159 119.914 0.093 0.000 2.427 35 V HA -0.246 3.869 4.120 -0.009 0.000 0.248 35 V C 2.352 178.503 176.094 0.095 0.000 1.051 35 V CA 2.198 64.583 62.300 0.141 0.000 1.048 35 V CB -0.728 31.252 31.823 0.261 0.000 0.666 35 V HN 0.525 nan 8.190 nan 0.000 0.456 36 K N 0.554 120.854 120.400 -0.166 0.000 2.152 36 K HA -0.150 4.164 4.320 -0.009 0.000 0.206 36 K C 2.286 178.774 176.600 -0.187 0.000 1.048 36 K CA 1.418 57.489 56.287 -0.360 0.000 0.933 36 K CB -0.420 31.630 32.500 -0.749 0.000 0.721 36 K HN 0.488 nan 8.250 nan 0.000 0.447 37 A N 1.023 123.817 122.820 -0.044 0.000 1.978 37 A HA -0.129 4.186 4.320 -0.009 0.000 0.220 37 A C 2.330 179.981 177.584 0.113 0.000 1.170 37 A CA 1.421 53.533 52.037 0.125 0.000 0.636 37 A CB -0.529 18.562 19.000 0.152 0.000 0.810 37 A HN 0.076 nan 8.150 nan 0.000 0.448 38 V N -1.333 118.608 119.914 0.046 0.000 2.307 38 V HA -0.216 3.899 4.120 -0.009 0.000 0.245 38 V C 2.259 178.330 176.094 -0.038 0.000 1.045 38 V CA 1.923 64.201 62.300 -0.037 0.000 1.024 38 V CB -1.128 30.614 31.823 -0.135 0.000 0.651 38 V HN 0.543 nan 8.190 nan 0.000 0.449 39 F N 0.367 120.302 119.950 -0.026 0.000 2.120 39 F HA -0.261 4.262 4.527 -0.006 0.000 0.300 39 F C 2.697 178.483 175.800 -0.024 0.000 1.095 39 F CA 2.256 60.236 58.000 -0.034 0.000 1.249 39 F CB -0.573 38.348 39.000 -0.132 0.000 0.995 39 F HN 0.120 nan 8.300 nan 0.000 0.480 40 Q N 0.398 120.288 119.800 0.150 0.000 2.084 40 Q HA -0.193 4.142 4.340 -0.009 0.000 0.202 40 Q C 1.478 177.538 176.000 0.100 0.000 0.978 40 Q CA 0.786 56.664 55.803 0.126 0.000 0.844 40 Q CB 0.022 28.881 28.738 0.202 0.000 0.898 40 Q HN 0.147 nan 8.270 nan 0.000 0.426 44 A N 0.129 123.024 122.820 0.125 0.000 2.325 44 A HA 0.807 5.122 4.320 -0.009 0.000 0.333 44 A C -0.007 177.683 177.584 0.178 0.000 1.155 44 A CA -0.607 51.537 52.037 0.178 0.000 0.814 44 A CB 1.450 20.595 19.000 0.241 0.000 1.206 44 A HN 0.224 nan 8.150 nan 0.000 0.482 45 Q N 0.873 120.715 119.800 0.070 0.000 2.313 45 Q HA 0.516 4.851 4.340 -0.009 0.000 0.266 45 Q C -0.273 175.525 176.000 -0.337 0.000 0.989 45 Q CA 0.553 56.238 55.803 -0.196 0.000 0.890 45 Q CB 0.910 29.487 28.738 -0.269 0.000 1.200 45 Q HN 0.894 nan 8.270 nan 0.000 0.396 46 A N 4.945 127.357 122.820 -0.680 0.000 2.253 46 A HA 0.465 4.780 4.320 -0.009 0.000 0.316 46 A C -1.463 175.769 177.584 -0.587 0.000 1.327 46 A CA -0.625 50.825 52.037 -0.977 0.000 0.917 46 A CB 0.057 18.222 19.000 -1.391 0.000 1.162 46 A HN 0.772 nan 8.150 nan 0.000 0.535 47 W N 2.439 123.650 121.300 -0.148 0.000 2.338 47 W HA 0.545 5.197 4.660 -0.012 0.000 0.307 47 W C 0.827 177.257 176.519 -0.149 0.000 1.167 47 W CA 1.294 58.578 57.345 -0.103 0.000 1.208 47 W CB 1.400 30.800 29.460 -0.100 0.000 1.228 47 W HN 1.344 nan 8.180 nan 0.000 0.499 48 G N 1.504 110.224 108.800 -0.133 0.000 2.343 48 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.562 48 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.562 48 G C -0.961 173.454 174.900 -0.808 0.000 1.269 48 G CA -0.721 44.028 45.100 -0.585 0.000 1.011 48 G HN 0.401 nan 8.290 nan 0.000 0.498 49 Y N 0.532 120.652 120.300 -0.299 0.000 2.609 49 Y HA 0.438 4.994 4.550 0.010 0.000 0.281 49 Y C 2.155 177.837 175.900 -0.364 0.000 1.132 49 Y CA 0.617 58.611 58.100 -0.176 0.000 1.264 49 Y CB -0.135 38.294 38.460 -0.052 0.000 1.325 49 Y HN 0.842 nan 8.280 nan 0.000 0.514 50 S N -0.025 115.474 115.700 -0.334 0.000 2.632 50 S HA 0.248 4.712 4.470 -0.009 0.000 0.271 50 S C 1.121 175.502 174.600 -0.365 0.000 1.260 50 S CA -0.434 57.638 58.200 -0.214 0.000 1.010 50 S CB 1.708 64.851 63.200 -0.095 0.000 0.965 50 S HN 0.007 nan 8.310 nan 0.000 0.534 51 V N 1.991 121.869 119.914 -0.060 0.000 2.343 51 V HA -0.047 4.068 4.120 -0.009 0.000 0.247 51 V C -0.782 175.332 176.094 0.033 0.000 1.051 51 V CA 1.565 63.914 62.300 0.081 0.000 1.036 51 V CB -2.007 29.895 31.823 0.131 0.000 0.654 51 V HN 0.710 nan 8.190 nan 0.000 0.451 52 P HA -0.123 nan 4.420 nan 0.000 0.216 52 P C 1.128 178.408 177.300 -0.033 0.000 1.150 52 P CA 1.471 64.566 63.100 -0.008 0.000 0.837 52 P CB -0.039 31.652 31.700 -0.014 0.000 0.786 53 D N -1.257 119.050 120.400 -0.156 0.000 2.092 53 D HA -0.141 4.493 4.640 -0.009 0.000 0.193 53 D C 1.767 178.029 176.300 -0.063 0.000 0.994 53 D CA 1.257 55.136 54.000 -0.202 0.000 0.828 53 D CB -0.833 39.696 40.800 -0.451 0.000 0.963 53 D HN 0.130 nan 8.370 nan 0.000 0.450 54 F N 0.728 120.715 119.950 0.062 0.000 2.146 54 F HA 0.014 4.535 4.527 -0.010 0.000 0.298 54 F C 2.506 178.479 175.800 0.290 0.000 1.096 54 F CA 0.335 58.410 58.000 0.126 0.000 1.275 54 F CB -0.982 38.071 39.000 0.088 0.000 1.008 54 F HN -0.066 nan 8.300 nan 0.000 0.480 55 L N -0.352 121.084 121.223 0.356 0.000 2.131 55 L HA -0.132 4.203 4.340 -0.009 0.000 0.210 55 L C 2.710 179.699 176.870 0.197 0.000 1.092 55 L CA 1.323 56.314 54.840 0.251 0.000 0.759 55 L CB -1.391 40.749 42.059 0.136 0.000 0.903 55 L HN 0.289 nan 8.230 nan 0.000 0.435 56 G N -0.382 108.512 108.800 0.156 0.000 2.421 56 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.216 56 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.216 56 G C 1.426 176.425 174.900 0.165 0.000 1.171 56 G CA 0.512 45.683 45.100 0.118 0.000 0.775 56 G HN 0.382 nan 8.290 nan 0.000 0.543 57 E N -0.445 119.910 120.200 0.258 0.000 2.077 57 E HA -0.081 4.264 4.350 -0.009 0.000 0.193 57 E C 2.394 179.177 176.600 0.304 0.000 0.989 57 E CA 0.525 57.121 56.400 0.327 0.000 0.800 57 E CB -0.169 29.834 29.700 0.505 0.000 0.746 57 E HN 0.284 nan 8.360 nan 0.000 0.452 58 L N 0.869 122.298 121.223 0.344 0.000 2.191 58 L HA -0.140 4.195 4.340 -0.009 0.000 0.212 58 L C 2.075 179.027 176.870 0.135 0.000 1.103 58 L CA 1.488 56.427 54.840 0.165 0.000 0.769 58 L CB -0.316 41.863 42.059 0.199 0.000 0.908 58 L HN -0.059 nan 8.230 nan 0.000 0.438 59 S N -1.057 114.722 115.700 0.132 0.000 2.440 59 S HA -0.162 4.302 4.470 -0.009 0.000 0.238 59 S C 2.037 176.654 174.600 0.027 0.000 1.010 59 S CA 1.160 59.411 58.200 0.085 0.000 0.972 59 S CB -0.444 62.797 63.200 0.069 0.000 0.774 59 S HN 0.768 nan 8.310 nan 0.000 0.501 60 S N 0.764 116.471 115.700 0.011 0.000 2.481 60 S HA 0.081 4.546 4.470 -0.009 0.000 0.231 60 S C 1.595 176.124 174.600 -0.119 0.000 0.996 60 S CA 0.652 58.834 58.200 -0.030 0.000 0.942 60 S CB 0.004 63.203 63.200 -0.001 0.000 0.768 60 S HN 0.362 nan 8.310 nan 0.000 0.520 61 R N -0.503 119.863 120.500 -0.222 0.000 2.320 61 R HA 0.492 4.827 4.340 -0.009 0.000 0.193 61 R C -0.915 174.934 176.300 -0.752 0.000 0.885 61 R CA 0.268 56.043 56.100 -0.541 0.000 1.085 61 R CB 0.297 30.138 30.300 -0.765 0.000 1.253 61 R HN 0.385 nan 8.270 nan 0.000 0.636 62 F N 0.797 120.746 119.950 -0.001 0.000 2.546 62 F HA 0.405 4.926 4.527 -0.010 0.000 0.320 62 F C -0.205 175.630 175.800 0.058 0.000 1.076 62 F CA -1.536 56.478 58.000 0.024 0.000 0.928 62 F CB 1.473 40.488 39.000 0.025 0.000 1.189 62 F HN -0.153 nan 8.300 nan 0.000 0.465 63 E N 2.493 122.849 120.200 0.260 0.000 2.299 63 E HA 0.254 4.599 4.350 -0.009 0.000 0.272 63 E C -1.128 175.608 176.600 0.227 0.000 1.043 63 E CA 0.083 56.591 56.400 0.179 0.000 0.895 63 E CB 0.126 29.905 29.700 0.132 0.000 1.011 63 E HN 0.327 nan 8.360 nan 0.000 0.432 64 I N 7.494 128.135 120.570 0.119 0.000 2.330 64 I HA 0.297 4.462 4.170 -0.009 0.000 0.289 64 I C -2.027 174.023 176.117 -0.112 0.000 1.001 64 I CA -2.846 58.447 61.300 -0.012 0.000 1.193 64 I CB 0.690 38.676 38.000 -0.024 0.000 1.345 64 I HN 0.493 nan 8.210 nan 0.000 0.461 65 P HA 0.059 nan 4.420 nan 0.000 0.266 65 P C 0.977 178.152 177.300 -0.209 0.000 1.195 65 P CA -0.029 62.963 63.100 -0.181 0.000 0.768 65 P CB 1.093 32.663 31.700 -0.217 0.000 0.838 66 E N 2.566 122.674 120.200 -0.154 0.000 2.085 66 E HA -0.274 4.070 4.350 -0.009 0.000 0.194 66 E C 1.488 177.947 176.600 -0.235 0.000 0.994 66 E CA 1.479 57.787 56.400 -0.154 0.000 0.801 66 E CB 0.106 29.742 29.700 -0.107 0.000 0.743 66 E HN 0.662 nan 8.360 nan 0.000 0.453 67 E N 0.526 120.551 120.200 -0.292 0.000 2.153 67 E HA -0.205 4.140 4.350 -0.009 0.000 0.194 67 E C 2.264 178.375 176.600 -0.814 0.000 0.988 67 E CA 0.933 57.041 56.400 -0.487 0.000 0.811 67 E CB -0.360 29.092 29.700 -0.414 0.000 0.746 67 E HN 0.355 nan 8.360 nan 0.000 0.466 68 L N -0.207 120.673 121.223 -0.572 0.000 2.093 68 L HA -0.111 4.223 4.340 -0.009 0.000 0.208 68 L C 2.756 179.435 176.870 -0.319 0.000 1.085 68 L CA 1.035 55.586 54.840 -0.482 0.000 0.755 68 L CB -0.344 41.436 42.059 -0.465 0.000 0.904 68 L HN 0.255 nan 8.230 nan 0.000 0.435 69 M N 0.412 119.858 119.600 -0.256 0.000 2.117 69 M HA -0.204 4.271 4.480 -0.009 0.000 0.262 69 M C 1.603 177.818 176.300 -0.141 0.000 1.065 69 M CA 1.790 57.002 55.300 -0.147 0.000 1.114 69 M CB -0.495 32.042 32.600 -0.106 0.000 1.361 69 M HN 0.071 nan 8.290 nan 0.000 0.408 70 D N -0.655 119.619 120.400 -0.210 0.000 2.116 70 D HA -0.200 4.435 4.640 -0.009 0.000 0.193 70 D C 1.969 178.193 176.300 -0.127 0.000 0.998 70 D CA 1.551 55.451 54.000 -0.167 0.000 0.836 70 D CB -0.560 40.116 40.800 -0.207 0.000 0.951 70 D HN 0.460 nan 8.370 nan 0.000 0.449 71 H N 0.293 119.153 119.070 -0.351 0.000 2.353 71 H HA 0.050 4.600 4.556 -0.009 0.000 0.300 71 H C 2.066 177.305 175.328 -0.149 0.000 1.090 71 H CA 1.105 56.830 56.048 -0.539 0.000 1.327 71 H CB -0.733 28.591 29.762 -0.730 0.000 1.383 71 H HN 0.128 nan 8.280 nan 0.000 0.508 72 A N 0.825 123.660 122.820 0.026 0.000 1.933 72 A HA -0.105 4.210 4.320 -0.009 0.000 0.218 72 A C 2.625 180.244 177.584 0.058 0.000 1.175 72 A CA 1.252 53.322 52.037 0.055 0.000 0.628 72 A CB -0.853 18.164 19.000 0.029 0.000 0.814 72 A HN 0.315 nan 8.150 nan 0.000 0.444 73 L N -0.632 120.610 121.223 0.032 0.000 2.093 73 L HA -0.133 4.201 4.340 -0.009 0.000 0.208 73 L C 2.563 179.475 176.870 0.071 0.000 1.085 73 L CA 1.051 55.914 54.840 0.038 0.000 0.755 73 L CB -0.421 41.648 42.059 0.017 0.000 0.904 73 L HN 0.346 nan 8.230 nan 0.000 0.435 74 E N 0.203 120.468 120.200 0.108 0.000 2.106 74 E HA -0.174 4.170 4.350 -0.009 0.000 0.192 74 E C 2.334 179.028 176.600 0.157 0.000 0.984 74 E CA 1.106 57.602 56.400 0.160 0.000 0.806 74 E CB -0.162 29.712 29.700 0.290 0.000 0.750 74 E HN 0.495 nan 8.360 nan 0.000 0.458 75 L N 0.869 122.194 121.223 0.170 0.000 2.217 75 L HA -0.156 4.179 4.340 -0.009 0.000 0.211 75 L C 2.135 179.064 176.870 0.099 0.000 1.107 75 L CA 0.872 55.797 54.840 0.142 0.000 0.783 75 L CB -0.145 42.005 42.059 0.152 0.000 0.919 75 L HN 0.018 nan 8.230 nan 0.000 0.442 76 D N 0.100 120.550 120.400 0.083 0.000 2.264 76 D HA -0.092 4.543 4.640 -0.009 0.000 0.208 76 D C 0.799 177.135 176.300 0.060 0.000 0.966 76 D CA 0.641 54.678 54.000 0.062 0.000 0.864 76 D CB 0.225 41.051 40.800 0.043 0.000 0.933 76 D HN 0.119 nan 8.370 nan 0.000 0.499 77 K N 0.100 120.540 120.400 0.066 0.000 2.276 77 K HA 0.402 4.716 4.320 -0.009 0.000 0.259 77 K C 0.030 176.666 176.600 0.059 0.000 1.001 77 K CA -0.384 55.938 56.287 0.058 0.000 0.927 77 K CB 0.784 33.321 32.500 0.062 0.000 0.969 77 K HN 0.022 nan 8.250 nan 0.000 0.490 78 A N 1.525 124.372 122.820 0.045 0.000 2.511 78 A HA 0.083 4.398 4.320 -0.009 0.000 0.242 78 A C 0.010 177.616 177.584 0.036 0.000 1.069 78 A CA -0.410 51.649 52.037 0.037 0.000 0.763 78 A CB -0.181 18.828 19.000 0.015 0.000 1.001 78 A HN 0.733 nan 8.150 nan 0.000 0.498 87 A N 1.198 123.966 122.820 -0.087 0.000 2.206 87 A HA 0.314 4.629 4.320 -0.009 0.000 0.211 87 A C 1.232 178.781 177.584 -0.058 0.000 1.158 87 A CA 0.066 52.066 52.037 -0.060 0.000 0.761 87 A CB -0.307 18.664 19.000 -0.048 0.000 0.801 87 A HN 0.290 nan 8.150 nan 0.000 0.473 88 L N 1.186 122.358 121.223 -0.085 0.000 2.380 88 L HA 0.238 4.573 4.340 -0.009 0.000 0.273 88 L C -2.238 174.605 176.870 -0.045 0.000 1.138 88 L CA -1.943 52.858 54.840 -0.064 0.000 0.832 88 L CB 0.489 42.492 42.059 -0.094 0.000 1.124 88 L HN 0.047 nan 8.230 nan 0.000 0.454 89 P HA 0.017 nan 4.420 nan 0.000 0.266 89 P C -0.226 177.069 177.300 -0.008 0.000 1.195 89 P CA -0.026 63.066 63.100 -0.014 0.000 0.768 89 P CB 0.542 32.239 31.700 -0.005 0.000 0.838 90 S N 1.284 116.981 115.700 -0.005 0.000 2.550 90 S HA 0.336 4.800 4.470 -0.009 0.000 0.285 90 S C 0.978 175.586 174.600 0.013 0.000 1.326 90 S CA 1.342 59.545 58.200 0.005 0.000 1.037 90 S CB -0.551 62.653 63.200 0.005 0.000 0.838 90 S HN 0.943 nan 8.310 nan 0.000 0.519 91 G N 1.848 110.662 108.800 0.023 0.000 2.466 91 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.218 91 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.218 91 G C 0.978 175.899 174.900 0.034 0.000 1.237 91 G CA 0.673 45.789 45.100 0.027 0.000 0.954 91 G HN 1.364 nan 8.290 nan 0.000 0.580 92 S N 0.877 116.594 115.700 0.029 0.000 2.374 92 S HA -0.093 4.372 4.470 -0.009 0.000 0.227 92 S C 0.377 174.997 174.600 0.032 0.000 1.037 92 S CA 2.652 60.870 58.200 0.030 0.000 1.024 92 S CB -1.283 61.930 63.200 0.021 0.000 0.861 92 S HN 0.553 nan 8.310 nan 0.000 0.456 93 P HA -0.070 nan 4.420 nan 0.000 0.215 93 P C 1.733 179.063 177.300 0.051 0.000 1.157 93 P CA 1.344 64.465 63.100 0.035 0.000 0.868 93 P CB -0.124 31.588 31.700 0.021 0.000 0.788 94 R N -0.522 119.997 120.500 0.032 0.000 2.075 94 R HA -0.077 4.258 4.340 -0.009 0.000 0.232 94 R C 1.895 178.239 176.300 0.073 0.000 1.126 94 R CA 1.471 57.586 56.100 0.025 0.000 0.963 94 R CB -0.494 29.807 30.300 0.002 0.000 0.858 94 R HN 0.084 nan 8.270 nan 0.000 0.435 95 N N 0.635 119.383 118.700 0.080 0.000 2.188 95 N HA -0.134 4.601 4.740 -0.009 0.000 0.184 95 N C 1.700 177.223 175.510 0.022 0.000 1.018 95 N CA 1.154 54.271 53.050 0.111 0.000 0.858 95 N CB -0.230 38.340 38.487 0.138 0.000 0.989 95 N HN 0.268 nan 8.380 nan 0.000 0.426 96 R N -0.210 120.304 120.500 0.023 0.000 2.073 96 R HA -0.109 4.226 4.340 -0.009 0.000 0.234 96 R C 2.107 178.386 176.300 -0.035 0.000 1.134 96 R CA 1.088 57.176 56.100 -0.020 0.000 0.952 96 R CB -0.477 29.823 30.300 0.001 0.000 0.850 96 R HN 0.341 nan 8.270 nan 0.000 0.433 97 Y N 1.149 121.389 120.300 -0.100 0.000 2.145 97 Y HA -0.256 4.288 4.550 -0.010 0.000 0.286 97 Y C 2.342 178.143 175.900 -0.165 0.000 1.145 97 Y CA 1.832 59.870 58.100 -0.103 0.000 1.148 97 Y CB 0.034 38.457 38.460 -0.062 0.000 0.981 97 Y HN -0.027 nan 8.280 nan 0.000 0.507 98 S N 0.073 115.844 115.700 0.119 0.000 2.368 98 S HA -0.177 4.287 4.470 -0.009 0.000 0.224 98 S C 1.867 176.108 174.600 -0.599 0.000 1.029 98 S CA 1.278 59.428 58.200 -0.083 0.000 0.988 98 S CB -0.366 62.840 63.200 0.011 0.000 0.838 98 S HN 0.360 nan 8.310 nan 0.000 0.462 99 R N 1.844 121.815 120.500 -0.883 0.000 2.073 99 R HA 0.064 4.399 4.340 -0.009 0.000 0.234 99 R C 1.901 177.928 176.300 -0.455 0.000 1.134 99 R CA 1.510 57.022 56.100 -0.980 0.000 0.952 99 R CB -0.949 29.016 30.300 -0.558 0.000 0.850 99 R HN 0.441 nan 8.270 nan 0.000 0.433 100 I N 0.477 120.849 120.570 -0.330 0.000 2.226 100 I HA -0.223 3.941 4.170 -0.009 0.000 0.245 100 I C 2.509 178.450 176.117 -0.293 0.000 1.100 100 I CA 1.770 62.908 61.300 -0.271 0.000 1.374 100 I CB -0.451 37.394 38.000 -0.258 0.000 1.057 100 I HN 0.424 nan 8.210 nan 0.000 0.413 101 E N 1.333 121.339 120.200 -0.324 0.000 2.051 101 E HA -0.258 4.087 4.350 -0.009 0.000 0.192 101 E C 2.275 178.752 176.600 -0.205 0.000 0.991 101 E CA 1.435 57.672 56.400 -0.272 0.000 0.799 101 E CB -0.023 29.557 29.700 -0.199 0.000 0.748 101 E HN 0.485 nan 8.360 nan 0.000 0.449 102 A N 1.003 123.718 122.820 -0.174 0.000 1.898 102 A HA -0.203 4.111 4.320 -0.009 0.000 0.216 102 A C 1.963 179.486 177.584 -0.102 0.000 1.181 102 A CA 1.552 53.544 52.037 -0.073 0.000 0.620 102 A CB -0.505 18.519 19.000 0.041 0.000 0.819 102 A HN 0.323 nan 8.150 nan 0.000 0.442 103 E N -0.818 119.294 120.200 -0.146 0.000 2.085 103 E HA -0.234 4.110 4.350 -0.009 0.000 0.194 103 E C 2.308 178.776 176.600 -0.220 0.000 0.994 103 E CA 1.287 57.604 56.400 -0.137 0.000 0.801 103 E CB -0.135 29.485 29.700 -0.133 0.000 0.743 103 E HN 0.574 nan 8.360 nan 0.000 0.453 104 R N 0.592 120.895 120.500 -0.327 0.000 2.080 104 R HA -0.156 4.179 4.340 -0.009 0.000 0.236 104 R C 2.364 178.148 176.300 -0.860 0.000 1.137 104 R CA 1.290 57.032 56.100 -0.598 0.000 0.943 104 R CB -0.193 29.762 30.300 -0.575 0.000 0.846 104 R HN 0.147 nan 8.270 nan 0.000 0.431 105 L N -0.255 120.653 121.223 -0.525 0.000 2.093 105 L HA -0.143 4.191 4.340 -0.009 0.000 0.208 105 L C 2.373 179.158 176.870 -0.141 0.000 1.085 105 L CA 0.778 55.425 54.840 -0.321 0.000 0.755 105 L CB -0.358 41.637 42.059 -0.105 0.000 0.904 105 L HN 0.108 nan 8.230 nan 0.000 0.435 106 V N 0.231 120.081 119.914 -0.107 0.000 2.295 106 V HA -0.256 3.858 4.120 -0.009 0.000 0.246 106 V C 2.240 178.323 176.094 -0.019 0.000 1.049 106 V CA 1.803 64.092 62.300 -0.019 0.000 1.024 106 V CB -0.642 31.186 31.823 0.008 0.000 0.648 106 V HN 0.487 nan 8.190 nan 0.000 0.447 107 N N -0.464 118.182 118.700 -0.090 0.000 2.104 107 N HA -0.179 4.555 4.740 -0.009 0.000 0.190 107 N C 1.739 177.293 175.510 0.074 0.000 1.024 107 N CA 1.520 54.549 53.050 -0.035 0.000 0.853 107 N CB -0.514 37.924 38.487 -0.082 0.000 1.008 107 N HN 0.464 nan 8.380 nan 0.000 0.424 108 Y N 1.170 121.394 120.300 -0.126 0.000 2.181 108 Y HA -0.018 4.526 4.550 -0.010 0.000 0.288 108 Y C 2.466 178.369 175.900 0.005 0.000 1.146 108 Y CA 0.367 58.379 58.100 -0.147 0.000 1.164 108 Y CB -1.166 37.182 38.460 -0.186 0.000 0.982 108 Y HN 0.024 nan 8.280 nan 0.000 0.515 109 A N -0.069 122.861 122.820 0.183 0.000 1.873 109 A HA -0.231 4.084 4.320 -0.009 0.000 0.215 109 A C 2.267 179.926 177.584 0.125 0.000 1.186 109 A CA 1.718 53.841 52.037 0.142 0.000 0.616 109 A CB -0.824 18.241 19.000 0.109 0.000 0.823 109 A HN 0.482 nan 8.150 nan 0.000 0.442 110 E N -0.186 120.078 120.200 0.106 0.000 2.085 110 E HA -0.268 4.076 4.350 -0.009 0.000 0.194 110 E C 2.041 178.707 176.600 0.111 0.000 0.994 110 E CA 1.734 58.190 56.400 0.094 0.000 0.801 110 E CB -0.129 29.615 29.700 0.073 0.000 0.743 110 E HN 0.602 nan 8.360 nan 0.000 0.453 111 K N 0.159 120.640 120.400 0.135 0.000 2.032 111 K HA -0.161 4.154 4.320 -0.009 0.000 0.209 111 K C 2.099 178.800 176.600 0.168 0.000 1.048 111 K CA 1.675 58.055 56.287 0.155 0.000 0.927 111 K CB -0.127 32.491 32.500 0.197 0.000 0.712 111 K HN 0.181 nan 8.250 nan 0.000 0.441 112 I N 0.668 121.336 120.570 0.164 0.000 2.179 112 I HA -0.293 3.872 4.170 -0.009 0.000 0.242 112 I C 2.141 178.369 176.117 0.186 0.000 1.088 112 I CA 1.151 62.552 61.300 0.168 0.000 1.357 112 I CB -0.218 37.869 38.000 0.145 0.000 1.051 112 I HN 0.188 nan 8.210 nan 0.000 0.409 113 I N 0.474 121.127 120.570 0.137 0.000 2.151 113 I HA -0.340 3.825 4.170 -0.009 0.000 0.243 113 I C 2.711 178.877 176.117 0.081 0.000 1.080 113 I CA 1.624 62.983 61.300 0.099 0.000 1.339 113 I CB -0.405 37.642 38.000 0.080 0.000 1.039 113 I HN 0.173 nan 8.210 nan 0.000 0.409 114 R N -0.328 120.229 120.500 0.095 0.000 2.092 114 R HA -0.154 4.180 4.340 -0.009 0.000 0.231 114 R C 2.317 178.662 176.300 0.076 0.000 1.119 114 R CA 1.385 57.525 56.100 0.067 0.000 0.970 114 R CB -0.438 29.907 30.300 0.075 0.000 0.864 114 R HN 0.261 nan 8.270 nan 0.000 0.440 115 F N 1.016 120.961 119.950 -0.009 0.000 2.102 115 F HA -0.273 4.248 4.527 -0.009 0.000 0.298 115 F C 2.155 177.916 175.800 -0.066 0.000 1.105 115 F CA 1.332 59.314 58.000 -0.030 0.000 1.239 115 F CB -0.411 38.581 39.000 -0.013 0.000 0.991 115 F HN -0.037 nan 8.300 nan 0.000 0.474 116 C N 0.698 120.009 119.300 0.018 0.000 2.413 116 C HA -0.176 4.278 4.460 -0.009 0.000 0.276 116 C C 2.648 177.508 174.990 -0.216 0.000 1.248 116 C CA 1.333 60.277 59.018 -0.123 0.000 1.742 116 C CB -1.289 26.462 27.740 0.017 0.000 2.017 116 C HN 0.545 nan 8.230 nan 0.000 0.481 117 E N 0.933 121.045 120.200 -0.147 0.000 2.058 117 E HA -0.225 4.120 4.350 -0.009 0.000 0.194 117 E C 1.604 178.077 176.600 -0.213 0.000 0.997 117 E CA 1.583 57.882 56.400 -0.168 0.000 0.801 117 E CB -0.219 29.420 29.700 -0.101 0.000 0.746 117 E HN 0.601 nan 8.360 nan 0.000 0.450 118 D N 0.644 120.906 120.400 -0.231 0.000 2.117 118 D HA -0.144 4.491 4.640 -0.009 0.000 0.197 118 D C 2.009 178.102 176.300 -0.345 0.000 0.987 118 D CA 0.689 54.536 54.000 -0.255 0.000 0.829 118 D CB -0.245 40.410 40.800 -0.242 0.000 0.961 118 D HN 0.114 nan 8.370 nan 0.000 0.460 119 L N 0.146 121.060 121.223 -0.515 0.000 1.994 119 L HA -0.152 4.183 4.340 -0.009 0.000 0.208 119 L C 2.428 179.057 176.870 -0.402 0.000 1.071 119 L CA 0.839 55.339 54.840 -0.567 0.000 0.745 119 L CB -0.261 41.332 42.059 -0.777 0.000 0.892 119 L HN 0.075 nan 8.230 nan 0.000 0.431 120 L N -1.135 119.887 121.223 -0.335 0.000 2.191 120 L HA -0.205 4.129 4.340 -0.009 0.000 0.212 120 L C 2.504 179.259 176.870 -0.193 0.000 1.103 120 L CA 0.864 55.550 54.840 -0.256 0.000 0.769 120 L CB -0.362 41.499 42.059 -0.330 0.000 0.908 120 L HN 0.185 nan 8.230 nan 0.000 0.438 121 S N -0.708 114.876 115.700 -0.192 0.000 2.481 121 S HA -0.057 4.408 4.470 -0.009 0.000 0.231 121 S C 1.904 176.439 174.600 -0.108 0.000 0.996 121 S CA 0.915 59.035 58.200 -0.133 0.000 0.942 121 S CB -0.054 63.071 63.200 -0.124 0.000 0.768 121 S HN 0.395 nan 8.310 nan 0.000 0.520 122 R N 0.154 120.572 120.500 -0.136 0.000 2.335 122 R HA 0.348 4.683 4.340 -0.009 0.000 0.210 122 R C 0.814 177.066 176.300 -0.080 0.000 0.892 122 R CA 0.113 56.149 56.100 -0.106 0.000 1.048 122 R CB 0.290 30.512 30.300 -0.130 0.000 1.067 122 R HN 0.456 nan 8.270 nan 0.000 0.524 123 I N 0.000 120.514 120.570 -0.093 0.000 2.984 123 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 123 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 123 I CB 0.000 37.971 38.000 -0.047 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494