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 1oo2_1_B DATA FIRST_RESID 9 DATA SEQUENCE RCPLMVKILD AVKGTPAGSV ALKVSQKTAD GGWTQIATGV TDATGEIHNL DATA SEQUENCE ITEQQFPAGV YRVEFDTKAY WTNQGSTPFH EVAEVVFDAH PEGHGHYTLA DATA SEQUENCE LLLSPFSYTT TAVVSS 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.404 176.300 0.174 0.000 0.893 9 R CA 0.000 56.308 56.100 0.347 0.000 0.921 9 R CB 0.000 30.418 30.300 0.196 0.000 0.687 10 C N 3.676 122.984 119.300 0.013 0.000 2.651 10 C HA 0.216 4.677 4.460 0.002 0.000 0.410 10 C C -0.983 173.712 174.990 -0.491 0.000 1.372 10 C CA -1.004 57.909 59.018 -0.175 0.000 1.707 10 C CB 1.437 29.119 27.740 -0.098 0.000 2.501 10 C HN 0.401 nan 8.230 nan 0.000 0.598 11 P HA -0.036 nan 4.420 nan 0.000 0.219 11 P C 0.042 177.032 177.300 -0.516 0.000 1.150 11 P CA 1.007 63.651 63.100 -0.759 0.000 0.814 11 P CB 0.288 31.736 31.700 -0.420 0.000 0.787 12 L N -0.375 120.526 121.223 -0.536 0.000 2.376 12 L HA 0.494 4.835 4.340 0.002 0.000 0.275 12 L C -0.765 175.955 176.870 -0.248 0.000 0.987 12 L CA -0.751 53.830 54.840 -0.431 0.000 0.828 12 L CB 1.426 43.072 42.059 -0.689 0.000 1.249 12 L HN -0.235 nan 8.230 nan 0.000 0.409 13 M N 4.978 124.493 119.600 -0.142 0.000 2.644 13 M HA 0.778 5.260 4.480 0.002 0.000 0.304 13 M C -0.888 175.371 176.300 -0.067 0.000 1.215 13 M CA -1.072 54.165 55.300 -0.104 0.000 0.871 13 M CB 2.483 35.043 32.600 -0.067 0.000 1.740 13 M HN 0.418 nan 8.290 nan 0.000 0.464 14 V N -0.418 119.459 119.914 -0.063 0.000 3.001 14 V HA 0.897 5.018 4.120 0.002 0.000 0.314 14 V C -1.339 174.722 176.094 -0.054 0.000 1.099 14 V CA -0.758 61.533 62.300 -0.014 0.000 0.989 14 V CB 2.102 33.977 31.823 0.087 0.000 1.040 14 V HN 0.848 nan 8.190 nan 0.000 0.434 15 K N 2.773 123.133 120.400 -0.066 0.000 2.668 15 K HA 0.736 5.058 4.320 0.002 0.000 0.246 15 K C -1.835 174.689 176.600 -0.127 0.000 0.976 15 K CA -0.345 55.891 56.287 -0.085 0.000 0.902 15 K CB 1.026 33.488 32.500 -0.064 0.000 1.172 15 K HN 0.778 nan 8.250 nan 0.000 0.452 16 I N 5.057 125.537 120.570 -0.151 0.000 2.378 16 I HA 0.464 4.635 4.170 0.002 0.000 0.291 16 I C -0.671 175.335 176.117 -0.184 0.000 0.992 16 I CA -0.511 60.655 61.300 -0.222 0.000 1.154 16 I CB 1.409 39.228 38.000 -0.302 0.000 1.315 16 I HN 0.422 nan 8.210 nan 0.000 0.448 17 L N 4.356 125.483 121.223 -0.160 0.000 2.342 17 L HA 0.552 4.894 4.340 0.002 0.000 0.271 17 L C -0.590 176.233 176.870 -0.077 0.000 1.008 17 L CA -0.807 53.976 54.840 -0.095 0.000 0.818 17 L CB 1.953 43.985 42.059 -0.045 0.000 1.296 17 L HN 0.511 nan 8.230 nan 0.000 0.427 18 D N 1.389 121.780 120.400 -0.016 0.000 2.373 18 D HA 0.334 4.975 4.640 0.002 0.000 0.227 18 D C 0.349 176.744 176.300 0.159 0.000 1.091 18 D CA -0.268 53.788 54.000 0.093 0.000 0.840 18 D CB 2.203 43.073 40.800 0.117 0.000 1.060 18 D HN 0.627 nan 8.370 nan 0.000 0.502 19 A N 3.358 126.309 122.820 0.219 0.000 2.238 19 A HA 0.062 4.383 4.320 0.002 0.000 0.208 19 A C 1.793 179.478 177.584 0.168 0.000 1.177 19 A CA 0.260 52.394 52.037 0.161 0.000 0.804 19 A CB 0.242 19.329 19.000 0.144 0.000 0.823 19 A HN 0.479 nan 8.150 nan 0.000 0.482 20 V N -0.413 119.651 119.914 0.251 0.000 2.500 20 V HA -0.062 4.059 4.120 0.002 0.000 0.243 20 V C 2.153 178.343 176.094 0.160 0.000 1.039 20 V CA 1.783 64.208 62.300 0.207 0.000 1.053 20 V CB -0.268 31.730 31.823 0.292 0.000 0.695 20 V HN 0.473 nan 8.190 nan 0.000 0.463 21 K N -0.278 120.227 120.400 0.174 0.000 2.352 21 K HA 0.272 4.593 4.320 0.002 0.000 0.194 21 K C 1.247 177.898 176.600 0.085 0.000 1.038 21 K CA 0.690 57.048 56.287 0.118 0.000 1.023 21 K CB 0.602 33.174 32.500 0.119 0.000 0.840 21 K HN 0.505 nan 8.250 nan 0.000 0.519 22 G N 2.846 111.697 108.800 0.084 0.000 2.212 22 G HA2 -0.250 3.712 3.960 0.002 0.000 0.255 22 G HA3 -0.250 3.712 3.960 0.002 0.000 0.255 22 G C 0.059 174.985 174.900 0.044 0.000 1.062 22 G CA 0.691 45.825 45.100 0.056 0.000 0.815 22 G HN 0.407 nan 8.290 nan 0.000 0.497 23 T N -3.234 111.349 114.554 0.047 0.000 2.865 23 T HA 0.797 5.148 4.350 0.002 0.000 0.294 23 T C -3.050 171.658 174.700 0.013 0.000 1.119 23 T CA -1.756 60.363 62.100 0.031 0.000 1.007 23 T CB 3.216 72.107 68.868 0.039 0.000 1.225 23 T HN -0.009 nan 8.240 nan 0.000 0.515 24 P HA 0.414 nan 4.420 nan 0.000 0.270 24 P C -0.975 176.295 177.300 -0.049 0.000 1.223 24 P CA -0.433 62.644 63.100 -0.038 0.000 0.785 24 P CB 0.188 31.869 31.700 -0.031 0.000 0.923 25 A N 2.082 124.816 122.820 -0.144 0.000 2.316 25 A HA 0.568 4.889 4.320 0.002 0.000 0.311 25 A C 0.664 178.163 177.584 -0.141 0.000 1.339 25 A CA -0.164 51.720 52.037 -0.255 0.000 0.960 25 A CB -0.622 17.938 19.000 -0.733 0.000 1.152 25 A HN 0.578 nan 8.150 nan 0.000 0.547 26 G N 0.514 109.339 108.800 0.040 0.000 2.448 26 G HA2 0.461 4.422 3.960 0.002 0.000 0.285 26 G HA3 0.461 4.422 3.960 0.002 0.000 0.285 26 G C 0.447 175.393 174.900 0.078 0.000 1.176 26 G CA 0.196 45.318 45.100 0.037 0.000 0.852 26 G HN 1.401 nan 8.290 nan 0.000 0.530 27 S N -1.443 114.274 115.700 0.030 0.000 3.682 27 S HA -0.185 4.286 4.470 0.002 0.000 0.354 27 S C 0.408 175.039 174.600 0.051 0.000 1.034 27 S CA 0.474 58.694 58.200 0.034 0.000 1.084 27 S CB -1.450 61.772 63.200 0.036 0.000 0.903 27 S HN 0.796 nan 8.310 nan 0.000 0.470 28 V N 1.417 121.331 119.914 0.000 0.000 2.427 28 V HA 0.569 4.690 4.120 0.002 0.000 0.268 28 V C 0.830 176.920 176.094 -0.006 0.000 1.046 28 V CA 0.027 62.314 62.300 -0.021 0.000 0.970 28 V CB 0.850 32.590 31.823 -0.138 0.000 1.001 28 V HN 0.681 nan 8.190 nan 0.000 0.476 29 A N 6.740 129.560 122.820 -0.000 0.000 2.388 29 A HA 0.805 5.126 4.320 0.002 0.000 0.257 29 A C -0.465 177.083 177.584 -0.059 0.000 1.095 29 A CA -0.241 51.780 52.037 -0.028 0.000 0.791 29 A CB 0.387 19.373 19.000 -0.023 0.000 1.029 29 A HN 1.046 nan 8.150 nan 0.000 0.489 30 L N -0.974 120.178 121.223 -0.118 0.000 2.479 30 L HA 0.963 5.304 4.340 0.002 0.000 0.255 30 L C -0.925 175.817 176.870 -0.214 0.000 1.026 30 L CA -1.092 53.604 54.840 -0.240 0.000 0.842 30 L CB 1.781 43.581 42.059 -0.433 0.000 1.444 30 L HN 0.390 nan 8.230 nan 0.000 0.409 31 K N 0.545 120.791 120.400 -0.256 0.000 2.427 31 K HA 0.799 5.121 4.320 0.002 0.000 0.252 31 K C -1.426 175.054 176.600 -0.200 0.000 0.931 31 K CA -0.479 55.698 56.287 -0.184 0.000 0.793 31 K CB 2.550 34.962 32.500 -0.146 0.000 1.211 31 K HN 0.516 nan 8.250 nan 0.000 0.426 32 V N 2.082 121.921 119.914 -0.125 0.000 2.398 32 V HA 0.553 4.674 4.120 0.002 0.000 0.286 32 V C -0.438 175.666 176.094 0.017 0.000 1.026 32 V CA -0.606 61.656 62.300 -0.063 0.000 0.868 32 V CB 1.531 33.334 31.823 -0.034 0.000 0.982 32 V HN 0.762 nan 8.190 nan 0.000 0.443 33 S N 3.294 119.022 115.700 0.048 0.000 2.599 33 S HA 0.589 5.060 4.470 0.002 0.000 0.294 33 S C -0.848 173.910 174.600 0.263 0.000 1.094 33 S CA -0.670 57.611 58.200 0.135 0.000 0.931 33 S CB 2.099 65.345 63.200 0.076 0.000 1.093 33 S HN 0.791 nan 8.310 nan 0.000 0.488 34 Q N 1.399 121.321 119.800 0.204 0.000 2.333 34 Q HA 0.413 4.754 4.340 0.002 0.000 0.267 34 Q C -1.085 174.852 176.000 -0.105 0.000 1.012 34 Q CA -0.659 55.076 55.803 -0.115 0.000 0.824 34 Q CB 1.174 29.805 28.738 -0.179 0.000 1.290 34 Q HN 0.522 nan 8.270 nan 0.000 0.449 35 K N 1.675 121.828 120.400 -0.412 0.000 2.326 35 K HA 0.184 4.506 4.320 0.002 0.000 0.275 35 K C -0.753 175.546 176.600 -0.501 0.000 1.018 35 K CA 0.214 56.024 56.287 -0.795 0.000 0.962 35 K CB 0.848 32.788 32.500 -0.933 0.000 0.953 35 K HN 0.551 nan 8.250 nan 0.000 0.475 36 T N 2.257 116.521 114.554 -0.483 0.000 2.934 36 T HA 0.235 4.587 4.350 0.002 0.000 0.283 36 T C 1.209 175.738 174.700 -0.286 0.000 1.005 36 T CA -0.281 61.638 62.100 -0.301 0.000 1.041 36 T CB 1.657 70.392 68.868 -0.220 0.000 1.042 36 T HN 0.702 nan 8.240 nan 0.000 0.505 37 A N 1.670 124.369 122.820 -0.201 0.000 1.986 37 A HA -0.135 4.187 4.320 0.002 0.000 0.220 37 A C 1.898 179.384 177.584 -0.163 0.000 1.171 37 A CA 1.863 53.799 52.037 -0.169 0.000 0.640 37 A CB -0.568 18.360 19.000 -0.120 0.000 0.811 37 A HN 0.948 nan 8.150 nan 0.000 0.451 38 D N -1.994 118.311 120.400 -0.160 0.000 2.363 38 D HA 0.190 4.832 4.640 0.002 0.000 0.226 38 D C 1.148 177.343 176.300 -0.176 0.000 1.020 38 D CA 0.981 54.898 54.000 -0.138 0.000 0.892 38 D CB -0.371 40.365 40.800 -0.107 0.000 0.900 38 D HN 0.784 nan 8.370 nan 0.000 0.531 39 G N 0.107 108.745 108.800 -0.270 0.000 2.176 39 G HA2 -0.203 3.758 3.960 0.002 0.000 0.253 39 G HA3 -0.203 3.758 3.960 0.002 0.000 0.253 39 G C 0.633 175.256 174.900 -0.461 0.000 0.979 39 G CA 0.077 44.970 45.100 -0.345 0.000 0.641 39 G HN 0.755 nan 8.290 nan 0.000 0.530 40 G N -1.222 107.339 108.800 -0.398 0.000 2.494 40 G HA2 0.526 4.487 3.960 0.002 0.000 0.270 40 G HA3 0.526 4.487 3.960 0.002 0.000 0.270 40 G C -0.453 174.075 174.900 -0.620 0.000 1.423 40 G CA -0.494 44.407 45.100 -0.332 0.000 1.055 40 G HN 0.480 nan 8.290 nan 0.000 0.536 41 W N -2.235 119.028 121.300 -0.061 0.000 3.138 41 W HA 0.543 5.204 4.660 0.003 0.000 0.331 41 W C -0.346 176.137 176.519 -0.060 0.000 1.166 41 W CA -0.623 56.679 57.345 -0.072 0.000 1.212 41 W CB 2.339 31.762 29.460 -0.062 0.000 1.399 41 W HN 0.540 nan 8.180 nan 0.000 0.514 42 T N 2.522 117.183 114.554 0.177 0.000 2.812 42 T HA 0.252 4.604 4.350 0.002 0.000 0.282 42 T C -0.708 174.057 174.700 0.109 0.000 0.990 42 T CA -0.488 61.672 62.100 0.101 0.000 0.960 42 T CB 1.063 69.953 68.868 0.036 0.000 0.948 42 T HN 0.478 nan 8.240 nan 0.000 0.438 43 Q N 4.171 124.016 119.800 0.075 0.000 2.313 43 Q HA 0.313 4.654 4.340 0.002 0.000 0.266 43 Q C 0.935 176.967 176.000 0.052 0.000 0.989 43 Q CA -0.065 55.768 55.803 0.051 0.000 0.890 43 Q CB 0.468 29.217 28.738 0.018 0.000 1.200 43 Q HN 0.859 nan 8.270 nan 0.000 0.396 44 I N 0.286 120.894 120.570 0.064 0.000 4.187 44 I HA 0.600 4.771 4.170 0.002 0.000 0.326 44 I C 0.099 176.236 176.117 0.032 0.000 1.302 44 I CA -0.358 60.982 61.300 0.067 0.000 1.196 44 I CB 0.866 38.944 38.000 0.129 0.000 1.095 44 I HN 0.408 nan 8.210 nan 0.000 0.411 45 A N 1.094 123.917 122.820 0.006 0.000 2.605 45 A HA 0.712 5.034 4.320 0.002 0.000 0.294 45 A C -0.401 177.154 177.584 -0.049 0.000 1.062 45 A CA -0.004 52.018 52.037 -0.024 0.000 0.682 45 A CB 0.997 19.972 19.000 -0.041 0.000 1.278 45 A HN 0.276 nan 8.150 nan 0.000 0.410 46 T N -1.235 113.287 114.554 -0.053 0.000 2.916 46 T HA 0.940 5.291 4.350 0.002 0.000 0.292 46 T C 0.052 174.709 174.700 -0.071 0.000 1.055 46 T CA -0.189 61.869 62.100 -0.069 0.000 1.009 46 T CB 1.891 70.725 68.868 -0.055 0.000 1.118 46 T HN 2.277 nan 8.240 nan 0.000 0.497 47 G N -0.393 108.357 108.800 -0.083 0.000 2.608 47 G HA2 0.593 4.554 3.960 0.002 0.000 0.291 47 G HA3 0.593 4.554 3.960 0.002 0.000 0.291 47 G C -1.996 172.865 174.900 -0.066 0.000 1.425 47 G CA -0.752 44.304 45.100 -0.073 0.000 0.787 47 G HN 0.996 nan 8.290 nan 0.000 0.484 48 V N 0.975 120.859 119.914 -0.051 0.000 2.569 48 V HA 0.540 4.661 4.120 0.002 0.000 0.301 48 V C 0.532 176.602 176.094 -0.039 0.000 1.044 48 V CA -0.497 61.781 62.300 -0.037 0.000 0.874 48 V CB 1.475 33.286 31.823 -0.020 0.000 1.002 48 V HN 1.236 nan 8.190 nan 0.000 0.424 49 T N 0.743 115.272 114.554 -0.042 0.000 2.900 49 T HA 0.330 4.681 4.350 0.002 0.000 0.307 49 T C -0.014 174.667 174.700 -0.031 0.000 1.065 49 T CA -0.470 61.596 62.100 -0.057 0.000 1.105 49 T CB 0.840 69.665 68.868 -0.071 0.000 0.979 49 T HN 0.817 nan 8.240 nan 0.000 0.544 50 D N 0.871 121.254 120.400 -0.028 0.000 2.478 50 D HA 0.424 5.065 4.640 0.002 0.000 0.274 50 D C 1.373 177.678 176.300 0.009 0.000 1.234 50 D CA -0.471 53.538 54.000 0.016 0.000 1.069 50 D CB 0.027 40.873 40.800 0.076 0.000 1.113 50 D HN 0.594 nan 8.370 nan 0.000 0.571 51 A N -1.067 121.767 122.820 0.024 0.000 2.172 51 A HA -0.006 4.315 4.320 0.002 0.000 0.216 51 A C 1.749 179.340 177.584 0.011 0.000 1.154 51 A CA 1.602 53.650 52.037 0.018 0.000 0.701 51 A CB -1.146 17.866 19.000 0.021 0.000 0.789 51 A HN 0.690 nan 8.150 nan 0.000 0.465 52 T N -4.532 110.031 114.554 0.016 0.000 3.107 52 T HA 0.393 4.744 4.350 0.002 0.000 0.249 52 T C 1.243 175.928 174.700 -0.026 0.000 1.096 52 T CA 0.943 63.047 62.100 0.007 0.000 1.012 52 T CB -0.209 68.681 68.868 0.035 0.000 0.977 52 T HN 1.591 nan 8.240 nan 0.000 0.527 53 G N 0.931 109.702 108.800 -0.047 0.000 2.198 53 G HA2 -0.209 3.752 3.960 0.002 0.000 0.260 53 G HA3 -0.209 3.752 3.960 0.002 0.000 0.260 53 G C -0.337 174.504 174.900 -0.098 0.000 1.025 53 G CA 0.280 45.328 45.100 -0.087 0.000 0.769 53 G HN 0.682 nan 8.290 nan 0.000 0.507 54 E N -1.266 118.863 120.200 -0.118 0.000 2.339 54 E HA 0.790 5.142 4.350 0.002 0.000 0.262 54 E C -0.179 176.222 176.600 -0.332 0.000 0.934 54 E CA -1.113 55.161 56.400 -0.211 0.000 0.802 54 E CB 1.895 31.453 29.700 -0.238 0.000 1.275 54 E HN 0.218 nan 8.360 nan 0.000 0.427 55 I N 1.716 122.031 120.570 -0.426 0.000 2.534 55 I HA 0.253 4.424 4.170 0.002 0.000 0.288 55 I C -0.698 175.125 176.117 -0.491 0.000 1.077 55 I CA -0.775 60.283 61.300 -0.404 0.000 1.051 55 I CB 1.388 39.272 38.000 -0.195 0.000 1.234 55 I HN 0.355 nan 8.210 nan 0.000 0.425 56 H N 4.990 124.037 119.070 -0.039 0.000 2.472 56 H HA 0.312 4.869 4.556 0.002 0.000 0.335 56 H C -0.094 175.205 175.328 -0.048 0.000 1.136 56 H CA -0.621 55.403 56.048 -0.040 0.000 1.264 56 H CB 1.048 30.793 29.762 -0.028 0.000 1.486 56 H HN 0.608 nan 8.280 nan 0.000 0.517 57 N N 0.754 119.480 118.700 0.043 0.000 2.740 57 N HA -0.201 4.541 4.740 0.002 0.000 0.248 57 N C 0.979 176.462 175.510 -0.045 0.000 1.062 57 N CA 0.272 53.319 53.050 -0.005 0.000 0.704 57 N CB -0.930 37.567 38.487 0.017 0.000 0.968 57 N HN 0.545 nan 8.380 nan 0.000 0.547 58 L N -0.270 120.901 121.223 -0.088 0.000 1.955 58 L HA -0.057 4.284 4.340 0.002 0.000 0.213 58 L C 1.172 177.979 176.870 -0.105 0.000 1.072 58 L CA 1.602 56.376 54.840 -0.110 0.000 0.755 58 L CB -0.077 41.888 42.059 -0.156 0.000 0.888 58 L HN 0.471 nan 8.230 nan 0.000 0.432 59 I N -4.015 116.468 120.570 -0.144 0.000 3.042 59 I HA 0.334 4.505 4.170 0.002 0.000 0.310 59 I C -0.100 175.952 176.117 -0.107 0.000 1.117 59 I CA -0.530 60.698 61.300 -0.120 0.000 1.003 59 I CB 1.156 39.061 38.000 -0.158 0.000 1.228 59 I HN -0.001 nan 8.210 nan 0.000 0.443 60 T N -1.216 113.309 114.554 -0.048 0.000 2.881 60 T HA 0.273 4.624 4.350 0.002 0.000 0.278 60 T C 1.024 175.727 174.700 0.005 0.000 0.982 60 T CA 0.129 62.215 62.100 -0.024 0.000 0.989 60 T CB 1.919 70.791 68.868 0.007 0.000 1.058 60 T HN 0.891 nan 8.240 nan 0.000 0.529 61 E N 0.751 120.963 120.200 0.021 0.000 2.070 61 E HA -0.338 4.013 4.350 0.002 0.000 0.197 61 E C 1.890 178.554 176.600 0.106 0.000 1.004 61 E CA 1.707 58.150 56.400 0.072 0.000 0.805 61 E CB -0.386 29.346 29.700 0.055 0.000 0.744 61 E HN 0.742 nan 8.360 nan 0.000 0.451 62 Q N 0.307 120.153 119.800 0.077 0.000 2.170 62 Q HA -0.120 4.222 4.340 0.002 0.000 0.203 62 Q C 1.992 178.052 176.000 0.101 0.000 0.976 62 Q CA 1.779 57.629 55.803 0.078 0.000 0.858 62 Q CB 0.011 28.783 28.738 0.056 0.000 0.907 62 Q HN 0.477 nan 8.270 nan 0.000 0.433 63 Q N -1.123 118.744 119.800 0.112 0.000 2.472 63 Q HA 0.011 4.352 4.340 0.002 0.000 0.208 63 Q C -0.303 175.849 176.000 0.253 0.000 0.958 63 Q CA 0.138 56.025 55.803 0.141 0.000 0.932 63 Q CB 0.322 29.120 28.738 0.101 0.000 1.007 63 Q HN 0.202 nan 8.270 nan 0.000 0.508 64 F N 2.487 122.454 119.950 0.029 0.000 2.532 64 F HA 0.326 4.854 4.527 0.003 0.000 0.313 64 F C -2.343 173.534 175.800 0.128 0.000 1.301 64 F CA -3.213 54.788 58.000 0.002 0.000 1.154 64 F CB 0.664 39.594 39.000 -0.117 0.000 1.335 64 F HN -0.086 nan 8.300 nan 0.000 0.542 65 P HA 0.287 nan 4.420 nan 0.000 0.276 65 P C -0.502 176.822 177.300 0.040 0.000 1.261 65 P CA -0.420 62.721 63.100 0.068 0.000 0.800 65 P CB 0.886 32.624 31.700 0.064 0.000 1.066 66 A N 0.108 122.983 122.820 0.092 0.000 2.531 66 A HA 0.492 4.813 4.320 0.002 0.000 0.236 66 A C 0.788 178.358 177.584 -0.024 0.000 1.062 66 A CA 1.146 53.230 52.037 0.078 0.000 0.760 66 A CB -1.214 17.854 19.000 0.114 0.000 0.995 66 A HN 0.920 nan 8.150 nan 0.000 0.501 67 G N -0.778 107.976 108.800 -0.076 0.000 2.341 67 G HA2 0.446 4.407 3.960 0.002 0.000 0.293 67 G HA3 0.446 4.407 3.960 0.002 0.000 0.293 67 G C -1.344 173.344 174.900 -0.353 0.000 1.298 67 G CA -0.210 44.741 45.100 -0.247 0.000 0.868 67 G HN 1.257 nan 8.290 nan 0.000 0.540 68 V N 0.751 120.382 119.914 -0.471 0.000 2.407 68 V HA 0.640 4.762 4.120 0.002 0.000 0.278 68 V C -0.739 175.007 176.094 -0.580 0.000 1.037 68 V CA -0.329 61.733 62.300 -0.396 0.000 0.900 68 V CB 0.735 32.420 31.823 -0.230 0.000 0.983 68 V HN 0.581 nan 8.190 nan 0.000 0.459 69 Y N 3.478 123.529 120.300 -0.415 0.000 2.509 69 Y HA 0.708 5.260 4.550 0.003 0.000 0.341 69 Y C 0.271 176.024 175.900 -0.245 0.000 1.038 69 Y CA -0.843 57.054 58.100 -0.338 0.000 1.089 69 Y CB 1.839 39.922 38.460 -0.629 0.000 1.241 69 Y HN 0.509 nan 8.280 nan 0.000 0.468 70 R N 1.485 121.995 120.500 0.017 0.000 2.513 70 R HA 0.755 5.097 4.340 0.002 0.000 0.301 70 R C -2.355 173.879 176.300 -0.109 0.000 0.968 70 R CA -0.617 55.380 56.100 -0.172 0.000 0.872 70 R CB 1.382 31.224 30.300 -0.764 0.000 1.177 70 R HN 0.573 nan 8.270 nan 0.000 0.444 71 V N 4.020 123.906 119.914 -0.048 0.000 2.357 71 V HA 0.269 4.390 4.120 0.002 0.000 0.284 71 V C -0.276 175.603 176.094 -0.358 0.000 1.018 71 V CA -0.633 61.519 62.300 -0.246 0.000 0.841 71 V CB 1.396 33.041 31.823 -0.296 0.000 0.991 71 V HN 0.790 nan 8.190 nan 0.000 0.437 72 E N 4.626 124.585 120.200 -0.401 0.000 2.081 72 E HA 0.448 4.799 4.350 0.002 0.000 0.276 72 E C -1.448 174.938 176.600 -0.356 0.000 0.950 72 E CA -0.534 55.695 56.400 -0.285 0.000 0.776 72 E CB 0.703 30.269 29.700 -0.223 0.000 1.094 72 E HN 0.531 nan 8.360 nan 0.000 0.402 73 F N 2.940 122.803 119.950 -0.145 0.000 2.410 73 F HA 0.153 4.681 4.527 0.002 0.000 0.349 73 F C 0.722 176.444 175.800 -0.130 0.000 1.117 73 F CA -0.859 57.048 58.000 -0.156 0.000 1.104 73 F CB 1.062 39.933 39.000 -0.214 0.000 1.122 73 F HN 0.394 nan 8.300 nan 0.000 0.483 74 D N 2.336 122.770 120.400 0.057 0.000 2.619 74 D HA 0.017 4.659 4.640 0.002 0.000 0.224 74 D C 1.435 177.770 176.300 0.059 0.000 1.133 74 D CA 0.056 54.078 54.000 0.037 0.000 1.017 74 D CB 0.202 41.011 40.800 0.014 0.000 1.077 74 D HN 0.648 nan 8.370 nan 0.000 0.503 75 T N -0.894 113.698 114.554 0.063 0.000 2.951 75 T HA -0.140 4.211 4.350 0.002 0.000 0.268 75 T C 1.778 176.613 174.700 0.225 0.000 1.073 75 T CA 0.717 62.869 62.100 0.086 0.000 1.134 75 T CB 0.092 69.013 68.868 0.088 0.000 0.884 75 T HN 0.228 nan 8.240 nan 0.000 0.479 76 K N 1.393 121.910 120.400 0.195 0.000 2.057 76 K HA 0.100 4.421 4.320 0.002 0.000 0.206 76 K C 2.611 179.313 176.600 0.170 0.000 1.050 76 K CA 1.082 57.495 56.287 0.210 0.000 0.935 76 K CB -0.560 32.011 32.500 0.118 0.000 0.715 76 K HN 0.395 nan 8.250 nan 0.000 0.439 77 A N 0.266 123.151 122.820 0.108 0.000 1.930 77 A HA -0.184 4.137 4.320 0.002 0.000 0.217 77 A C 2.008 179.624 177.584 0.053 0.000 1.175 77 A CA 1.286 53.364 52.037 0.070 0.000 0.627 77 A CB -0.841 18.185 19.000 0.044 0.000 0.815 77 A HN 0.567 nan 8.150 nan 0.000 0.443 78 Y N -0.902 119.347 120.300 -0.085 0.000 2.097 78 Y HA -0.293 4.257 4.550 0.001 0.000 0.282 78 Y C 2.118 177.892 175.900 -0.210 0.000 1.152 78 Y CA 2.104 60.068 58.100 -0.226 0.000 1.136 78 Y CB -0.534 37.676 38.460 -0.415 0.000 0.975 78 Y HN 0.464 nan 8.280 nan 0.000 0.498 79 W N -0.396 120.941 121.300 0.062 0.000 2.388 79 W HA -0.131 4.530 4.660 0.002 0.000 0.294 79 W C 2.534 179.018 176.519 -0.058 0.000 1.212 79 W CA 1.450 58.786 57.345 -0.015 0.000 1.271 79 W CB -0.654 28.871 29.460 0.109 0.000 1.126 79 W HN -0.100 nan 8.180 nan 0.000 0.535 80 T N 0.034 114.699 114.554 0.184 0.000 2.746 80 T HA -0.269 4.082 4.350 0.002 0.000 0.267 80 T C 1.398 176.113 174.700 0.026 0.000 1.039 80 T CA 1.813 63.973 62.100 0.101 0.000 1.142 80 T CB -0.545 68.369 68.868 0.076 0.000 0.866 80 T HN 0.164 nan 8.240 nan 0.000 0.444 81 N N 0.565 119.236 118.700 -0.048 0.000 2.244 81 N HA -0.096 4.645 4.740 0.002 0.000 0.183 81 N C 1.870 177.306 175.510 -0.122 0.000 1.016 81 N CA 0.817 53.810 53.050 -0.094 0.000 0.866 81 N CB -0.047 38.357 38.487 -0.137 0.000 0.980 81 N HN 0.182 nan 8.380 nan 0.000 0.430 82 Q N -0.712 118.984 119.800 -0.174 0.000 2.472 82 Q HA 0.128 4.469 4.340 0.002 0.000 0.208 82 Q C 0.899 176.917 176.000 0.029 0.000 0.958 82 Q CA 0.907 56.639 55.803 -0.118 0.000 0.932 82 Q CB 0.193 28.849 28.738 -0.137 0.000 1.007 82 Q HN 0.543 nan 8.270 nan 0.000 0.508 83 G N 0.464 109.296 108.800 0.053 0.000 2.131 83 G HA2 -0.200 3.762 3.960 0.002 0.000 0.223 83 G HA3 -0.200 3.762 3.960 0.002 0.000 0.223 83 G C 0.055 175.015 174.900 0.100 0.000 0.990 83 G CA 0.344 45.483 45.100 0.065 0.000 0.671 83 G HN 0.254 nan 8.290 nan 0.000 0.521 84 S N 0.032 115.830 115.700 0.163 0.000 2.568 84 S HA 0.767 5.238 4.470 0.002 0.000 0.302 84 S C 0.193 174.878 174.600 0.143 0.000 1.082 84 S CA 0.096 58.384 58.200 0.148 0.000 1.009 84 S CB 1.803 65.098 63.200 0.158 0.000 1.069 84 S HN 0.879 nan 8.310 nan 0.000 0.500 85 T N 2.032 116.649 114.554 0.105 0.000 2.733 85 T HA 0.548 4.899 4.350 0.002 0.000 0.294 85 T C -2.631 172.122 174.700 0.088 0.000 0.956 85 T CA -1.645 60.523 62.100 0.112 0.000 0.987 85 T CB 0.670 69.610 68.868 0.120 0.000 0.920 85 T HN 0.298 nan 8.240 nan 0.000 0.470 86 P HA 0.334 nan 4.420 nan 0.000 0.281 86 P C 0.221 177.335 177.300 -0.310 0.000 1.264 86 P CA -0.922 62.096 63.100 -0.136 0.000 0.824 86 P CB 1.239 32.997 31.700 0.097 0.000 1.092 87 F N 0.844 120.285 119.950 -0.848 0.000 2.179 87 F HA 0.064 4.592 4.527 0.002 0.000 0.292 87 F C 0.897 176.409 175.800 -0.480 0.000 1.089 87 F CA 0.956 58.379 58.000 -0.962 0.000 1.295 87 F CB -0.651 37.482 39.000 -1.445 0.000 1.041 87 F HN 0.297 nan 8.300 nan 0.000 0.487 88 H N 0.538 119.535 119.070 -0.122 0.000 2.511 88 H HA 0.164 4.722 4.556 0.002 0.000 0.346 88 H C 1.211 176.493 175.328 -0.077 0.000 1.128 88 H CA -0.105 55.886 56.048 -0.094 0.000 1.342 88 H CB 0.740 30.632 29.762 0.218 0.000 1.470 88 H HN 0.050 nan 8.280 nan 0.000 0.546 89 E N 1.253 121.459 120.200 0.010 0.000 2.208 89 E HA -0.007 4.344 4.350 0.002 0.000 0.193 89 E C 0.196 176.830 176.600 0.056 0.000 0.988 89 E CA 0.726 57.128 56.400 0.003 0.000 0.828 89 E CB 0.268 29.947 29.700 -0.035 0.000 0.763 89 E HN 0.433 nan 8.360 nan 0.000 0.478 90 V N -4.736 115.236 119.914 0.096 0.000 3.300 90 V HA 0.734 4.855 4.120 0.002 0.000 0.289 90 V C -1.532 174.581 176.094 0.033 0.000 1.533 90 V CA -0.932 61.402 62.300 0.057 0.000 1.059 90 V CB 1.616 33.449 31.823 0.016 0.000 1.161 90 V HN -0.097 nan 8.190 nan 0.000 0.462 91 A N 0.889 123.668 122.820 -0.069 0.000 2.311 91 A HA 0.883 5.205 4.320 0.002 0.000 0.306 91 A C -0.550 177.025 177.584 -0.016 0.000 1.189 91 A CA -0.436 51.442 52.037 -0.264 0.000 0.791 91 A CB 0.870 19.315 19.000 -0.925 0.000 1.172 91 A HN 0.939 nan 8.150 nan 0.000 0.481 92 E N 1.034 121.256 120.200 0.037 0.000 2.183 92 E HA 0.554 4.905 4.350 0.002 0.000 0.271 92 E C -1.163 175.514 176.600 0.129 0.000 0.919 92 E CA -0.680 55.754 56.400 0.057 0.000 0.781 92 E CB 2.505 32.199 29.700 -0.010 0.000 1.140 92 E HN 0.352 nan 8.360 nan 0.000 0.402 93 V N 3.644 123.661 119.914 0.171 0.000 2.407 93 V HA 0.347 4.468 4.120 0.002 0.000 0.291 93 V C -0.695 175.573 176.094 0.289 0.000 1.018 93 V CA -0.764 61.682 62.300 0.243 0.000 0.842 93 V CB 1.595 33.604 31.823 0.310 0.000 0.996 93 V HN 0.409 nan 8.190 nan 0.000 0.426 94 V N 6.518 126.606 119.914 0.291 0.000 2.487 94 V HA 0.728 4.850 4.120 0.002 0.000 0.298 94 V C -0.643 175.673 176.094 0.370 0.000 1.028 94 V CA -0.586 61.875 62.300 0.268 0.000 0.860 94 V CB 1.418 33.346 31.823 0.177 0.000 0.991 94 V HN 0.817 nan 8.190 nan 0.000 0.427 95 F N 0.967 121.000 119.950 0.140 0.000 2.654 95 F HA 0.721 5.250 4.527 0.003 0.000 0.308 95 F C -1.014 174.842 175.800 0.095 0.000 1.108 95 F CA -1.306 56.759 58.000 0.108 0.000 0.957 95 F CB 1.396 40.451 39.000 0.091 0.000 1.309 95 F HN 0.408 nan 8.300 nan 0.000 0.446 96 D N 1.909 122.392 120.400 0.137 0.000 2.277 96 D HA 0.544 5.185 4.640 0.002 0.000 0.249 96 D C -0.635 175.715 176.300 0.083 0.000 1.134 96 D CA 0.166 54.183 54.000 0.029 0.000 0.863 96 D CB 1.697 42.531 40.800 0.056 0.000 1.143 96 D HN 0.975 nan 8.370 nan 0.000 0.458 97 A N 3.789 126.552 122.820 -0.095 0.000 2.312 97 A HA 0.481 4.803 4.320 0.002 0.000 0.326 97 A C -0.230 177.286 177.584 -0.114 0.000 1.172 97 A CA -0.402 51.451 52.037 -0.307 0.000 0.821 97 A CB 0.394 18.870 19.000 -0.874 0.000 1.166 97 A HN 0.818 nan 8.150 nan 0.000 0.493 98 H N -0.093 119.100 119.070 0.206 0.000 2.672 98 H HA -0.095 4.463 4.556 0.002 0.000 0.325 98 H C -2.087 173.318 175.328 0.128 0.000 1.158 98 H CA 1.030 57.194 56.048 0.193 0.000 1.134 98 H CB -1.535 28.296 29.762 0.115 0.000 1.553 98 H HN 0.558 nan 8.280 nan 0.000 0.419 99 P HA 0.060 nan 4.420 nan 0.000 0.249 99 P C 0.829 178.211 177.300 0.136 0.000 1.229 99 P CA 0.797 63.986 63.100 0.148 0.000 0.788 99 P CB 0.675 32.452 31.700 0.129 0.000 1.072 100 E N -1.389 118.914 120.200 0.171 0.000 2.713 100 E HA 0.362 4.714 4.350 0.002 0.000 0.201 100 E C 1.140 177.817 176.600 0.127 0.000 0.935 100 E CA 0.433 56.911 56.400 0.130 0.000 1.273 100 E CB 0.353 30.126 29.700 0.122 0.000 1.221 100 E HN 0.150 nan 8.360 nan 0.000 0.547 101 G N -0.634 108.278 108.800 0.187 0.000 2.696 101 G HA2 0.208 4.169 3.960 0.002 0.000 0.151 101 G HA3 0.208 4.169 3.960 0.002 0.000 0.151 101 G C -0.861 174.160 174.900 0.201 0.000 1.197 101 G CA -0.636 44.552 45.100 0.147 0.000 1.053 101 G HN 0.057 nan 8.290 nan 0.000 0.546 102 H N -0.415 118.635 119.070 -0.033 0.000 2.689 102 H HA 0.515 5.072 4.556 0.002 0.000 0.240 102 H C 0.821 176.323 175.328 0.290 0.000 1.561 102 H CA 0.176 56.169 56.048 -0.092 0.000 1.600 102 H CB 0.961 30.698 29.762 -0.041 0.000 1.620 102 H HN 1.341 nan 8.280 nan 0.000 0.865 103 G N -0.282 108.782 108.800 0.440 0.000 2.497 103 G HA2 -0.100 3.861 3.960 0.002 0.000 0.686 103 G HA3 -0.100 3.861 3.960 0.002 0.000 0.686 103 G C -1.792 173.406 174.900 0.497 0.000 1.288 103 G CA -0.900 44.371 45.100 0.286 0.000 0.899 103 G HN 0.603 nan 8.290 nan 0.000 0.608 104 H N -0.877 118.181 119.070 -0.021 0.000 2.529 104 H HA 0.702 5.260 4.556 0.002 0.000 0.348 104 H C -0.757 174.436 175.328 -0.225 0.000 1.152 104 H CA -0.794 55.254 56.048 0.001 0.000 1.202 104 H CB 1.247 31.014 29.762 0.009 0.000 1.562 104 H HN 0.505 nan 8.280 nan 0.000 0.515 105 Y N 0.463 120.807 120.300 0.074 0.000 2.335 105 Y HA 0.383 4.934 4.550 0.002 0.000 0.338 105 Y C 0.240 176.085 175.900 -0.091 0.000 0.977 105 Y CA -0.470 57.612 58.100 -0.031 0.000 1.114 105 Y CB 1.700 40.125 38.460 -0.059 0.000 1.182 105 Y HN 0.450 nan 8.280 nan 0.000 0.463 106 T N 5.286 119.848 114.554 0.014 0.000 2.812 106 T HA 0.483 4.834 4.350 0.002 0.000 0.282 106 T C -0.520 174.154 174.700 -0.043 0.000 0.990 106 T CA -0.706 61.382 62.100 -0.020 0.000 0.960 106 T CB 0.448 69.302 68.868 -0.024 0.000 0.948 106 T HN 0.378 nan 8.240 nan 0.000 0.438 107 L N 3.148 124.344 121.223 -0.044 0.000 2.259 107 L HA 0.612 4.953 4.340 0.002 0.000 0.288 107 L C 0.619 177.456 176.870 -0.054 0.000 1.051 107 L CA -0.888 53.926 54.840 -0.043 0.000 0.824 107 L CB 0.595 42.677 42.059 0.040 0.000 1.206 107 L HN 0.662 nan 8.230 nan 0.000 0.429 108 A N 5.630 128.405 122.820 -0.075 0.000 2.331 108 A HA 0.725 5.046 4.320 0.002 0.000 0.283 108 A C -0.573 176.922 177.584 -0.148 0.000 1.142 108 A CA -0.335 51.643 52.037 -0.098 0.000 0.812 108 A CB 0.965 19.927 19.000 -0.064 0.000 1.074 108 A HN 0.709 nan 8.150 nan 0.000 0.497 109 L N 2.909 124.008 121.223 -0.208 0.000 2.476 109 L HA 0.475 4.817 4.340 0.002 0.000 0.269 109 L C -1.697 175.064 176.870 -0.182 0.000 0.965 109 L CA -0.783 53.892 54.840 -0.275 0.000 0.845 109 L CB 1.909 43.606 42.059 -0.604 0.000 1.259 109 L HN 0.743 nan 8.230 nan 0.000 0.403 110 L N 5.759 126.936 121.223 -0.077 0.000 2.298 110 L HA 0.562 4.903 4.340 0.002 0.000 0.284 110 L C -1.311 175.604 176.870 0.076 0.000 1.013 110 L CA -0.028 54.806 54.840 -0.010 0.000 0.824 110 L CB 1.360 43.430 42.059 0.018 0.000 1.221 110 L HN 0.448 nan 8.230 nan 0.000 0.418 111 L N 4.515 125.806 121.223 0.113 0.000 2.307 111 L HA 0.660 5.002 4.340 0.002 0.000 0.284 111 L C -0.070 177.125 176.870 0.541 0.000 1.023 111 L CA -0.325 54.707 54.840 0.321 0.000 0.810 111 L CB 1.696 43.898 42.059 0.239 0.000 1.231 111 L HN 0.635 nan 8.230 nan 0.000 0.423 112 S N 2.242 118.212 115.700 0.451 0.000 2.599 112 S HA 0.450 4.921 4.470 0.002 0.000 0.294 112 S C -2.017 172.431 174.600 -0.253 0.000 1.094 112 S CA -1.065 57.236 58.200 0.169 0.000 0.931 112 S CB 2.303 65.554 63.200 0.085 0.000 1.093 112 S HN 0.358 nan 8.310 nan 0.000 0.488 113 P HA -0.014 nan 4.420 nan 0.000 0.216 113 P C 0.286 177.480 177.300 -0.176 0.000 1.150 113 P CA 1.416 63.996 63.100 -0.867 0.000 0.843 113 P CB 0.077 31.459 31.700 -0.530 0.000 0.787 114 F N -1.869 117.994 119.950 -0.146 0.000 2.668 114 F HA 0.333 4.861 4.527 0.002 0.000 0.301 114 F C 0.742 176.572 175.800 0.050 0.000 1.106 114 F CA -0.159 57.814 58.000 -0.046 0.000 1.289 114 F CB 0.691 39.589 39.000 -0.169 0.000 1.006 114 F HN -0.208 nan 8.300 nan 0.000 0.535 115 S N -0.117 115.731 115.700 0.246 0.000 2.537 115 S HA 0.573 5.045 4.470 0.002 0.000 0.271 115 S C -1.665 173.037 174.600 0.171 0.000 1.148 115 S CA -0.472 57.823 58.200 0.160 0.000 0.868 115 S CB 0.922 64.162 63.200 0.067 0.000 1.115 115 S HN 0.186 nan 8.310 nan 0.000 0.461 116 Y N -0.408 119.901 120.300 0.014 0.000 2.553 116 Y HA 0.813 5.364 4.550 0.002 0.000 0.347 116 Y C -0.574 175.302 175.900 -0.040 0.000 1.019 116 Y CA -0.949 57.134 58.100 -0.029 0.000 1.032 116 Y CB 1.212 39.613 38.460 -0.099 0.000 1.284 116 Y HN 0.411 nan 8.280 nan 0.000 0.466 117 T N 2.097 116.739 114.554 0.147 0.000 2.797 117 T HA 0.520 4.872 4.350 0.002 0.000 0.279 117 T C -0.859 173.897 174.700 0.094 0.000 0.991 117 T CA -0.547 61.597 62.100 0.075 0.000 0.979 117 T CB 1.381 70.268 68.868 0.031 0.000 0.943 117 T HN 0.821 nan 8.240 nan 0.000 0.444 118 T N 1.807 116.414 114.554 0.089 0.000 2.876 118 T HA 0.689 5.040 4.350 0.002 0.000 0.289 118 T C -0.753 173.958 174.700 0.018 0.000 1.014 118 T CA -0.378 61.742 62.100 0.033 0.000 0.986 118 T CB 1.756 70.651 68.868 0.044 0.000 1.021 118 T HN 0.607 nan 8.240 nan 0.000 0.458 119 T N 1.852 116.398 114.554 -0.012 0.000 2.883 119 T HA 0.815 5.166 4.350 0.002 0.000 0.296 119 T C -1.413 173.270 174.700 -0.028 0.000 1.117 119 T CA -0.336 61.758 62.100 -0.010 0.000 1.006 119 T CB 1.377 70.239 68.868 -0.009 0.000 1.191 119 T HN 0.951 nan 8.240 nan 0.000 0.508 120 A N 1.687 124.493 122.820 -0.024 0.000 2.374 120 A HA 0.805 5.127 4.320 0.002 0.000 0.317 120 A C -1.229 176.337 177.584 -0.030 0.000 1.094 120 A CA -0.558 51.455 52.037 -0.040 0.000 0.765 120 A CB 1.624 20.597 19.000 -0.046 0.000 1.268 120 A HN 0.701 nan 8.150 nan 0.000 0.438 121 V N 2.065 121.954 119.914 -0.041 0.000 2.409 121 V HA 0.476 4.597 4.120 0.002 0.000 0.291 121 V C -0.639 175.398 176.094 -0.094 0.000 1.020 121 V CA -0.472 61.798 62.300 -0.049 0.000 0.848 121 V CB 1.411 33.211 31.823 -0.039 0.000 0.990 121 V HN 0.629 nan 8.190 nan 0.000 0.430 122 V N 4.631 124.468 119.914 -0.128 0.000 2.376 122 V HA 0.731 4.853 4.120 0.002 0.000 0.287 122 V C 0.084 176.073 176.094 -0.175 0.000 1.015 122 V CA -0.127 62.011 62.300 -0.271 0.000 0.834 122 V CB 1.525 33.167 31.823 -0.301 0.000 1.001 122 V HN 1.006 nan 8.190 nan 0.000 0.428 123 S N 3.980 119.582 115.700 -0.164 0.000 2.661 123 S HA 0.956 5.427 4.470 0.002 0.000 0.285 123 S C -0.501 174.044 174.600 -0.092 0.000 1.138 123 S CA -0.322 57.822 58.200 -0.094 0.000 0.855 123 S CB 2.597 65.757 63.200 -0.067 0.000 1.136 123 S HN 0.794 nan 8.310 nan 0.000 0.484 124 S N 0.000 115.651 115.700 -0.082 0.000 2.498 124 S HA 0.000 4.471 4.470 0.002 0.000 0.327 124 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 124 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517