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_C 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 0.000 176.274 176.300 -0.043 0.000 0.893 9 R CA 0.000 56.170 56.100 0.116 0.000 0.921 9 R CB 0.000 30.419 30.300 0.199 0.000 0.687 10 C N 3.560 122.814 119.300 -0.076 0.000 2.531 10 C HA 0.091 4.556 4.460 0.008 0.000 0.401 10 C C -0.359 174.350 174.990 -0.468 0.000 1.473 10 C CA -0.621 58.278 59.018 -0.197 0.000 1.472 10 C CB 0.129 27.810 27.740 -0.099 0.000 2.429 10 C HN 0.560 nan 8.230 nan 0.000 0.620 11 P HA -0.021 nan 4.420 nan 0.000 0.223 11 P C 0.079 177.102 177.300 -0.462 0.000 1.151 11 P CA 0.979 63.625 63.100 -0.758 0.000 0.787 11 P CB 0.319 31.852 31.700 -0.279 0.000 0.788 12 L N -0.263 120.647 121.223 -0.522 0.000 2.404 12 L HA 0.483 4.828 4.340 0.008 0.000 0.272 12 L C -0.779 175.942 176.870 -0.249 0.000 0.980 12 L CA -0.731 53.842 54.840 -0.446 0.000 0.836 12 L CB 1.455 43.043 42.059 -0.785 0.000 1.238 12 L HN -0.253 nan 8.230 nan 0.000 0.408 13 M N 4.108 123.628 119.600 -0.134 0.000 2.716 13 M HA 0.795 5.279 4.480 0.008 0.000 0.307 13 M C -1.008 175.270 176.300 -0.036 0.000 1.223 13 M CA -0.915 54.341 55.300 -0.073 0.000 0.871 13 M CB 2.409 34.985 32.600 -0.040 0.000 1.739 13 M HN 0.275 nan 8.290 nan 0.000 0.475 14 V N 0.623 120.534 119.914 -0.005 0.000 3.102 14 V HA 0.731 4.856 4.120 0.008 0.000 0.312 14 V C -1.140 174.955 176.094 0.002 0.000 1.135 14 V CA -0.833 61.489 62.300 0.037 0.000 1.022 14 V CB 2.341 34.258 31.823 0.157 0.000 1.056 14 V HN 0.754 nan 8.190 nan 0.000 0.436 15 K N 2.069 122.453 120.400 -0.026 0.000 2.687 15 K HA 0.675 5.000 4.320 0.008 0.000 0.249 15 K C -1.973 174.564 176.600 -0.105 0.000 0.994 15 K CA -0.144 56.111 56.287 -0.053 0.000 0.913 15 K CB 0.909 33.381 32.500 -0.046 0.000 1.202 15 K HN 0.528 nan 8.250 nan 0.000 0.460 16 I N 5.053 125.546 120.570 -0.128 0.000 2.378 16 I HA 0.466 4.640 4.170 0.008 0.000 0.291 16 I C -0.692 175.312 176.117 -0.188 0.000 0.992 16 I CA -0.490 60.682 61.300 -0.213 0.000 1.154 16 I CB 1.393 39.219 38.000 -0.290 0.000 1.315 16 I HN 0.420 nan 8.210 nan 0.000 0.448 17 L N 4.449 125.570 121.223 -0.169 0.000 2.342 17 L HA 0.558 4.903 4.340 0.008 0.000 0.271 17 L C -0.637 176.174 176.870 -0.097 0.000 1.008 17 L CA -0.824 53.952 54.840 -0.107 0.000 0.818 17 L CB 1.966 43.994 42.059 -0.052 0.000 1.296 17 L HN 0.508 nan 8.230 nan 0.000 0.427 18 D N 1.387 121.765 120.400 -0.037 0.000 2.329 18 D HA 0.346 4.991 4.640 0.008 0.000 0.232 18 D C 0.340 176.727 176.300 0.143 0.000 1.088 18 D CA -0.310 53.731 54.000 0.070 0.000 0.835 18 D CB 2.257 43.120 40.800 0.105 0.000 1.078 18 D HN 0.621 nan 8.370 nan 0.000 0.495 19 A N 3.358 126.302 122.820 0.208 0.000 2.208 19 A HA 0.072 4.396 4.320 0.008 0.000 0.209 19 A C 1.786 179.475 177.584 0.174 0.000 1.161 19 A CA 0.279 52.414 52.037 0.164 0.000 0.782 19 A CB 0.200 19.293 19.000 0.155 0.000 0.816 19 A HN 0.480 nan 8.150 nan 0.000 0.477 20 V N -0.553 119.513 119.914 0.253 0.000 2.500 20 V HA -0.033 4.092 4.120 0.008 0.000 0.243 20 V C 2.067 178.255 176.094 0.157 0.000 1.039 20 V CA 1.562 63.987 62.300 0.209 0.000 1.053 20 V CB -0.225 31.777 31.823 0.297 0.000 0.695 20 V HN 0.281 nan 8.190 nan 0.000 0.463 21 K N 0.198 120.698 120.400 0.167 0.000 2.352 21 K HA 0.311 4.635 4.320 0.008 0.000 0.194 21 K C 1.391 178.040 176.600 0.082 0.000 1.038 21 K CA 0.557 56.913 56.287 0.115 0.000 1.023 21 K CB -0.219 32.352 32.500 0.118 0.000 0.840 21 K HN 0.479 nan 8.250 nan 0.000 0.519 22 G N 2.330 111.179 108.800 0.082 0.000 2.256 22 G HA2 -0.260 3.705 3.960 0.008 0.000 0.272 22 G HA3 -0.260 3.705 3.960 0.008 0.000 0.272 22 G C 0.104 175.028 174.900 0.041 0.000 1.076 22 G CA 0.838 45.971 45.100 0.054 0.000 0.882 22 G HN 0.425 nan 8.290 nan 0.000 0.497 23 T N -3.188 111.392 114.554 0.044 0.000 2.865 23 T HA 0.802 5.157 4.350 0.008 0.000 0.294 23 T C -3.066 171.638 174.700 0.007 0.000 1.119 23 T CA -1.780 60.336 62.100 0.027 0.000 1.007 23 T CB 3.189 72.078 68.868 0.036 0.000 1.225 23 T HN 0.003 nan 8.240 nan 0.000 0.515 24 P HA 0.418 nan 4.420 nan 0.000 0.270 24 P C -0.937 176.332 177.300 -0.051 0.000 1.223 24 P CA -0.455 62.621 63.100 -0.041 0.000 0.785 24 P CB 0.153 31.832 31.700 -0.035 0.000 0.923 25 A N 2.167 124.899 122.820 -0.147 0.000 2.316 25 A HA 0.565 4.889 4.320 0.008 0.000 0.311 25 A C 0.691 178.191 177.584 -0.140 0.000 1.339 25 A CA -0.163 51.717 52.037 -0.261 0.000 0.960 25 A CB -0.708 17.844 19.000 -0.746 0.000 1.152 25 A HN 0.579 nan 8.150 nan 0.000 0.547 26 G N 0.402 109.225 108.800 0.039 0.000 2.425 26 G HA2 0.472 4.436 3.960 0.008 0.000 0.302 26 G HA3 0.472 4.436 3.960 0.008 0.000 0.302 26 G C 0.447 175.403 174.900 0.094 0.000 1.159 26 G CA 0.221 45.346 45.100 0.041 0.000 0.865 26 G HN 1.420 nan 8.290 nan 0.000 0.515 27 S N -1.551 114.176 115.700 0.045 0.000 3.672 27 S HA -0.190 4.284 4.470 0.008 0.000 0.319 27 S C 0.340 174.979 174.600 0.065 0.000 1.151 27 S CA 0.438 58.667 58.200 0.047 0.000 0.911 27 S CB -1.663 61.565 63.200 0.047 0.000 0.939 27 S HN 0.826 nan 8.310 nan 0.000 0.524 28 V N 1.591 121.520 119.914 0.025 0.000 2.455 28 V HA 0.602 4.726 4.120 0.008 0.000 0.273 28 V C 0.850 176.954 176.094 0.016 0.000 1.045 28 V CA 0.088 62.395 62.300 0.011 0.000 0.976 28 V CB 0.901 32.663 31.823 -0.102 0.000 0.993 28 V HN 0.662 nan 8.190 nan 0.000 0.475 29 A N 6.616 129.446 122.820 0.016 0.000 2.371 29 A HA 0.798 5.123 4.320 0.008 0.000 0.257 29 A C -0.435 177.127 177.584 -0.036 0.000 1.089 29 A CA -0.219 51.810 52.037 -0.012 0.000 0.794 29 A CB 0.389 19.381 19.000 -0.013 0.000 1.029 29 A HN 1.074 nan 8.150 nan 0.000 0.488 30 L N -1.198 119.968 121.223 -0.094 0.000 2.479 30 L HA 0.947 5.292 4.340 0.008 0.000 0.255 30 L C -0.915 175.842 176.870 -0.188 0.000 1.026 30 L CA -0.991 53.726 54.840 -0.205 0.000 0.842 30 L CB 1.873 43.698 42.059 -0.390 0.000 1.444 30 L HN 0.454 nan 8.230 nan 0.000 0.409 31 K N 0.573 120.837 120.400 -0.227 0.000 2.443 31 K HA 0.788 5.113 4.320 0.008 0.000 0.252 31 K C -1.527 174.970 176.600 -0.172 0.000 0.933 31 K CA -0.532 55.659 56.287 -0.159 0.000 0.792 31 K CB 2.627 35.055 32.500 -0.120 0.000 1.185 31 K HN 0.494 nan 8.250 nan 0.000 0.425 32 V N 2.046 121.899 119.914 -0.102 0.000 2.398 32 V HA 0.519 4.643 4.120 0.008 0.000 0.286 32 V C -0.477 175.647 176.094 0.049 0.000 1.026 32 V CA -0.648 61.632 62.300 -0.034 0.000 0.868 32 V CB 1.512 33.328 31.823 -0.012 0.000 0.982 32 V HN 0.774 nan 8.190 nan 0.000 0.443 33 S N 3.385 119.141 115.700 0.094 0.000 2.600 33 S HA 0.607 5.082 4.470 0.008 0.000 0.300 33 S C -0.794 173.981 174.600 0.292 0.000 1.087 33 S CA -0.677 57.630 58.200 0.179 0.000 0.965 33 S CB 2.100 65.393 63.200 0.156 0.000 1.089 33 S HN 0.797 nan 8.310 nan 0.000 0.496 34 Q N 1.292 121.205 119.800 0.189 0.000 2.312 34 Q HA 0.412 4.757 4.340 0.008 0.000 0.263 34 Q C -1.048 174.824 176.000 -0.212 0.000 0.995 34 Q CA -0.703 54.994 55.803 -0.177 0.000 0.853 34 Q CB 1.192 29.786 28.738 -0.241 0.000 1.300 34 Q HN 0.543 nan 8.270 nan 0.000 0.448 35 K N 1.881 121.929 120.400 -0.587 0.000 2.368 35 K HA 0.173 4.498 4.320 0.008 0.000 0.282 35 K C -0.709 175.544 176.600 -0.579 0.000 1.035 35 K CA 0.104 55.803 56.287 -0.980 0.000 0.973 35 K CB 0.794 32.630 32.500 -1.106 0.000 0.957 35 K HN 0.581 nan 8.250 nan 0.000 0.474 36 T N 2.405 116.652 114.554 -0.511 0.000 2.847 36 T HA 0.184 4.539 4.350 0.008 0.000 0.279 36 T C 1.342 175.874 174.700 -0.280 0.000 0.984 36 T CA -0.186 61.728 62.100 -0.309 0.000 0.988 36 T CB 1.463 70.197 68.868 -0.223 0.000 1.040 36 T HN 0.707 nan 8.240 nan 0.000 0.528 37 A N 1.144 123.847 122.820 -0.194 0.000 2.076 37 A HA -0.129 4.196 4.320 0.008 0.000 0.220 37 A C 1.820 179.315 177.584 -0.149 0.000 1.160 37 A CA 1.917 53.859 52.037 -0.157 0.000 0.653 37 A CB -0.574 18.358 19.000 -0.113 0.000 0.801 37 A HN 0.893 nan 8.150 nan 0.000 0.455 38 D N -3.086 117.222 120.400 -0.154 0.000 2.360 38 D HA 0.286 4.931 4.640 0.008 0.000 0.210 38 D C 1.142 177.353 176.300 -0.149 0.000 1.047 38 D CA 1.025 54.950 54.000 -0.125 0.000 0.854 38 D CB -0.333 40.410 40.800 -0.096 0.000 0.936 38 D HN 0.797 nan 8.370 nan 0.000 0.514 39 G N -0.701 107.961 108.800 -0.231 0.000 2.179 39 G HA2 -0.102 3.863 3.960 0.008 0.000 0.220 39 G HA3 -0.102 3.863 3.960 0.008 0.000 0.220 39 G C 0.633 175.313 174.900 -0.368 0.000 0.990 39 G CA -0.007 44.926 45.100 -0.279 0.000 0.646 39 G HN 0.756 nan 8.290 nan 0.000 0.517 40 G N -1.170 107.428 108.800 -0.338 0.000 2.525 40 G HA2 0.531 4.496 3.960 0.008 0.000 0.287 40 G HA3 0.531 4.496 3.960 0.008 0.000 0.287 40 G C -0.523 174.024 174.900 -0.589 0.000 1.350 40 G CA -0.671 44.259 45.100 -0.284 0.000 1.039 40 G HN 0.379 nan 8.290 nan 0.000 0.513 41 W N -1.585 119.680 121.300 -0.059 0.000 2.915 41 W HA 0.552 5.217 4.660 0.008 0.000 0.337 41 W C -0.462 176.022 176.519 -0.058 0.000 1.102 41 W CA -0.482 56.821 57.345 -0.070 0.000 1.224 41 W CB 2.342 31.767 29.460 -0.058 0.000 1.416 41 W HN 0.413 nan 8.180 nan 0.000 0.503 42 T N 2.281 116.935 114.554 0.167 0.000 2.824 42 T HA 0.242 4.597 4.350 0.008 0.000 0.282 42 T C -0.714 174.054 174.700 0.113 0.000 0.993 42 T CA -0.768 61.390 62.100 0.098 0.000 0.967 42 T CB 1.632 70.517 68.868 0.029 0.000 0.960 42 T HN 0.366 nan 8.240 nan 0.000 0.441 43 Q N 2.710 122.558 119.800 0.080 0.000 2.304 43 Q HA 0.372 4.716 4.340 0.008 0.000 0.260 43 Q C 0.541 176.574 176.000 0.055 0.000 0.965 43 Q CA -0.171 55.667 55.803 0.059 0.000 0.898 43 Q CB 0.373 29.127 28.738 0.026 0.000 1.196 43 Q HN 0.855 nan 8.270 nan 0.000 0.402 44 I N 0.005 120.615 120.570 0.067 0.000 4.327 44 I HA 0.637 4.812 4.170 0.008 0.000 0.331 44 I C -0.157 175.982 176.117 0.036 0.000 1.348 44 I CA -0.383 60.959 61.300 0.069 0.000 1.152 44 I CB 0.997 39.074 38.000 0.129 0.000 1.151 44 I HN 0.409 nan 8.210 nan 0.000 0.410 45 A N 1.132 123.959 122.820 0.011 0.000 2.597 45 A HA 0.716 5.040 4.320 0.008 0.000 0.292 45 A C -0.480 177.077 177.584 -0.046 0.000 1.057 45 A CA 0.088 52.111 52.037 -0.024 0.000 0.674 45 A CB 1.004 19.979 19.000 -0.042 0.000 1.278 45 A HN 0.312 nan 8.150 nan 0.000 0.416 46 T N -1.302 113.219 114.554 -0.055 0.000 2.896 46 T HA 0.948 5.302 4.350 0.008 0.000 0.297 46 T C -0.030 174.628 174.700 -0.070 0.000 1.108 46 T CA -0.095 61.965 62.100 -0.067 0.000 1.004 46 T CB 1.774 70.610 68.868 -0.052 0.000 1.159 46 T HN 2.395 nan 8.240 nan 0.000 0.499 47 G N -0.164 108.591 108.800 -0.075 0.000 2.550 47 G HA2 0.596 4.560 3.960 0.008 0.000 0.293 47 G HA3 0.596 4.560 3.960 0.008 0.000 0.293 47 G C -2.003 172.866 174.900 -0.050 0.000 1.402 47 G CA -0.653 44.409 45.100 -0.063 0.000 0.784 47 G HN 1.036 nan 8.290 nan 0.000 0.482 48 V N 0.694 120.588 119.914 -0.034 0.000 2.686 48 V HA 0.612 4.736 4.120 0.008 0.000 0.306 48 V C 0.552 176.639 176.094 -0.012 0.000 1.065 48 V CA -0.433 61.856 62.300 -0.019 0.000 0.894 48 V CB 1.671 33.488 31.823 -0.011 0.000 1.004 48 V HN 1.246 nan 8.190 nan 0.000 0.424 49 T N 0.427 114.977 114.554 -0.006 0.000 2.926 49 T HA 0.321 4.676 4.350 0.008 0.000 0.307 49 T C 0.010 174.708 174.700 -0.003 0.000 1.059 49 T CA -0.545 61.551 62.100 -0.007 0.000 1.122 49 T CB 0.732 69.586 68.868 -0.022 0.000 0.972 49 T HN 0.824 nan 8.240 nan 0.000 0.545 50 D N 1.630 122.030 120.400 0.000 0.000 2.398 50 D HA 0.384 5.029 4.640 0.008 0.000 0.264 50 D C 1.367 177.667 176.300 -0.000 0.000 1.263 50 D CA -0.378 53.624 54.000 0.003 0.000 1.037 50 D CB -0.165 40.640 40.800 0.009 0.000 1.101 50 D HN 0.609 nan 8.370 nan 0.000 0.551 51 A N -1.229 121.593 122.820 0.002 0.000 2.235 51 A HA 0.039 4.364 4.320 0.008 0.000 0.208 51 A C 1.681 179.262 177.584 -0.005 0.000 1.172 51 A CA 1.277 53.316 52.037 0.002 0.000 0.786 51 A CB -1.119 17.884 19.000 0.005 0.000 0.804 51 A HN 0.658 nan 8.150 nan 0.000 0.479 52 T N -4.683 109.866 114.554 -0.009 0.000 3.107 52 T HA 0.393 4.748 4.350 0.008 0.000 0.249 52 T C 1.291 175.976 174.700 -0.026 0.000 1.096 52 T CA 0.941 63.032 62.100 -0.015 0.000 1.012 52 T CB -0.126 68.734 68.868 -0.013 0.000 0.977 52 T HN 1.541 nan 8.240 nan 0.000 0.527 53 G N 0.968 109.748 108.800 -0.033 0.000 2.160 53 G HA2 -0.216 3.748 3.960 0.008 0.000 0.251 53 G HA3 -0.216 3.748 3.960 0.008 0.000 0.251 53 G C -0.315 174.562 174.900 -0.038 0.000 1.008 53 G CA 0.277 45.343 45.100 -0.057 0.000 0.724 53 G HN 0.678 nan 8.290 nan 0.000 0.514 54 E N -1.284 118.906 120.200 -0.017 0.000 2.299 54 E HA 0.748 5.103 4.350 0.008 0.000 0.260 54 E C -0.669 175.935 176.600 0.007 0.000 0.944 54 E CA -1.147 55.251 56.400 -0.003 0.000 0.815 54 E CB 2.331 32.032 29.700 0.001 0.000 1.252 54 E HN 0.298 nan 8.360 nan 0.000 0.418 55 I N 1.351 121.926 120.570 0.008 0.000 2.439 55 I HA 0.160 4.334 4.170 0.008 0.000 0.283 55 I C -0.962 175.170 176.117 0.025 0.000 1.023 55 I CA -0.489 60.813 61.300 0.004 0.000 1.100 55 I CB 0.760 38.741 38.000 -0.032 0.000 1.238 55 I HN 0.515 nan 8.210 nan 0.000 0.445 56 H N 7.668 126.714 119.070 -0.040 0.000 2.764 56 H HA 0.257 4.818 4.556 0.008 0.000 0.341 56 H C 0.431 175.729 175.328 -0.050 0.000 1.072 56 H CA 0.558 56.581 56.048 -0.042 0.000 1.444 56 H CB 0.613 30.357 29.762 -0.031 0.000 1.458 56 H HN 0.768 nan 8.280 nan 0.000 0.572 57 N N 3.265 121.658 118.700 -0.512 0.000 2.686 57 N HA -0.253 4.492 4.740 0.008 0.000 0.261 57 N C 0.360 175.685 175.510 -0.308 0.000 1.001 57 N CA 1.130 53.875 53.050 -0.508 0.000 0.764 57 N CB -1.653 36.355 38.487 -0.799 0.000 0.898 57 N HN 0.794 nan 8.380 nan 0.000 0.544 58 L N -0.958 120.139 121.223 -0.210 0.000 2.012 58 L HA -0.058 4.287 4.340 0.008 0.000 0.210 58 L C 1.178 177.953 176.870 -0.159 0.000 1.073 58 L CA 1.579 56.317 54.840 -0.169 0.000 0.748 58 L CB -0.148 41.810 42.059 -0.168 0.000 0.891 58 L HN 0.719 nan 8.230 nan 0.000 0.431 59 I N -4.605 115.857 120.570 -0.180 0.000 3.006 59 I HA 0.293 4.468 4.170 0.008 0.000 0.306 59 I C -0.243 175.800 176.117 -0.124 0.000 1.250 59 I CA -0.578 60.639 61.300 -0.140 0.000 0.996 59 I CB 1.385 39.289 38.000 -0.159 0.000 1.261 59 I HN -0.117 nan 8.210 nan 0.000 0.442 60 T N -0.794 113.729 114.554 -0.052 0.000 2.881 60 T HA 0.303 4.658 4.350 0.008 0.000 0.278 60 T C 0.888 175.608 174.700 0.034 0.000 0.982 60 T CA 0.057 62.145 62.100 -0.020 0.000 0.989 60 T CB 2.045 70.916 68.868 0.005 0.000 1.058 60 T HN 0.800 nan 8.240 nan 0.000 0.529 61 E N 0.203 120.439 120.200 0.060 0.000 2.130 61 E HA -0.203 4.152 4.350 0.008 0.000 0.196 61 E C 2.111 178.815 176.600 0.172 0.000 0.998 61 E CA 1.594 58.076 56.400 0.137 0.000 0.806 61 E CB -0.275 29.504 29.700 0.132 0.000 0.738 61 E HN 0.703 nan 8.360 nan 0.000 0.459 62 Q N -0.194 119.677 119.800 0.119 0.000 2.297 62 Q HA -0.022 4.323 4.340 0.008 0.000 0.204 62 Q C 1.479 177.557 176.000 0.130 0.000 0.962 62 Q CA 1.077 56.945 55.803 0.109 0.000 0.879 62 Q CB 0.196 28.977 28.738 0.071 0.000 0.947 62 Q HN 0.390 nan 8.270 nan 0.000 0.462 63 Q N -1.312 118.577 119.800 0.148 0.000 2.360 63 Q HA 0.091 4.436 4.340 0.008 0.000 0.202 63 Q C -0.498 175.694 176.000 0.320 0.000 0.915 63 Q CA -0.060 55.850 55.803 0.178 0.000 0.943 63 Q CB 0.489 29.305 28.738 0.130 0.000 1.064 63 Q HN 0.174 nan 8.270 nan 0.000 0.511 64 F N 2.624 122.639 119.950 0.108 0.000 2.530 64 F HA 0.338 4.870 4.527 0.007 0.000 0.318 64 F C -2.378 173.597 175.800 0.292 0.000 1.356 64 F CA -3.117 54.956 58.000 0.120 0.000 1.135 64 F CB 0.739 39.720 39.000 -0.032 0.000 1.315 64 F HN -0.087 nan 8.300 nan 0.000 0.549 65 P HA 0.209 nan 4.420 nan 0.000 0.274 65 P C -0.368 176.953 177.300 0.034 0.000 1.260 65 P CA -0.323 62.824 63.100 0.078 0.000 0.793 65 P CB 0.791 32.518 31.700 0.045 0.000 1.048 66 A N -0.176 122.580 122.820 -0.105 0.000 2.483 66 A HA 0.514 4.838 4.320 0.008 0.000 0.238 66 A C 0.763 178.338 177.584 -0.015 0.000 1.070 66 A CA 1.019 53.025 52.037 -0.052 0.000 0.770 66 A CB -1.104 17.813 19.000 -0.138 0.000 1.008 66 A HN 0.912 nan 8.150 nan 0.000 0.497 67 G N -0.951 107.850 108.800 0.002 0.000 2.356 67 G HA2 0.438 4.403 3.960 0.008 0.000 0.300 67 G HA3 0.438 4.403 3.960 0.008 0.000 0.300 67 G C -1.259 173.516 174.900 -0.208 0.000 1.331 67 G CA -0.263 44.741 45.100 -0.160 0.000 0.905 67 G HN 1.229 nan 8.290 nan 0.000 0.587 68 V N 0.608 120.303 119.914 -0.365 0.000 2.509 68 V HA 0.656 4.780 4.120 0.008 0.000 0.284 68 V C -0.602 175.185 176.094 -0.513 0.000 1.047 68 V CA -0.133 61.978 62.300 -0.316 0.000 0.952 68 V CB 0.777 32.468 31.823 -0.221 0.000 0.988 68 V HN 0.598 nan 8.190 nan 0.000 0.469 69 Y N 3.221 123.295 120.300 -0.376 0.000 2.536 69 Y HA 0.677 5.231 4.550 0.008 0.000 0.347 69 Y C 0.176 175.976 175.900 -0.168 0.000 1.000 69 Y CA -0.901 57.029 58.100 -0.283 0.000 1.051 69 Y CB 1.866 39.972 38.460 -0.591 0.000 1.259 69 Y HN 0.417 nan 8.280 nan 0.000 0.468 70 R N 1.782 122.358 120.500 0.127 0.000 2.513 70 R HA 0.715 5.060 4.340 0.008 0.000 0.301 70 R C -2.296 173.989 176.300 -0.025 0.000 0.968 70 R CA -0.636 55.419 56.100 -0.075 0.000 0.872 70 R CB 1.622 31.560 30.300 -0.604 0.000 1.177 70 R HN 0.586 nan 8.270 nan 0.000 0.444 71 V N 4.124 124.044 119.914 0.011 0.000 2.384 71 V HA 0.275 4.400 4.120 0.008 0.000 0.287 71 V C -0.012 175.904 176.094 -0.296 0.000 1.020 71 V CA -0.688 61.485 62.300 -0.211 0.000 0.850 71 V CB 1.458 33.083 31.823 -0.329 0.000 0.987 71 V HN 0.727 nan 8.190 nan 0.000 0.436 72 E N 4.909 124.908 120.200 -0.335 0.000 2.081 72 E HA 0.408 4.763 4.350 0.008 0.000 0.276 72 E C -1.521 174.919 176.600 -0.267 0.000 0.950 72 E CA -0.510 55.759 56.400 -0.219 0.000 0.776 72 E CB 0.668 30.264 29.700 -0.174 0.000 1.094 72 E HN 0.529 nan 8.360 nan 0.000 0.402 73 F N 2.832 122.709 119.950 -0.121 0.000 2.408 73 F HA 0.144 4.676 4.527 0.007 0.000 0.344 73 F C 0.773 176.501 175.800 -0.120 0.000 1.112 73 F CA -0.851 57.069 58.000 -0.133 0.000 1.096 73 F CB 1.114 40.004 39.000 -0.184 0.000 1.129 73 F HN 0.405 nan 8.300 nan 0.000 0.486 74 D N 2.207 122.649 120.400 0.071 0.000 2.619 74 D HA 0.020 4.665 4.640 0.008 0.000 0.224 74 D C 1.406 177.741 176.300 0.058 0.000 1.133 74 D CA 0.037 54.062 54.000 0.042 0.000 1.017 74 D CB 0.168 40.980 40.800 0.020 0.000 1.077 74 D HN 0.640 nan 8.370 nan 0.000 0.503 75 T N -0.880 113.706 114.554 0.052 0.000 2.951 75 T HA -0.140 4.214 4.350 0.008 0.000 0.268 75 T C 1.779 176.602 174.700 0.205 0.000 1.073 75 T CA 0.717 62.856 62.100 0.065 0.000 1.134 75 T CB 0.083 68.979 68.868 0.046 0.000 0.884 75 T HN 0.241 nan 8.240 nan 0.000 0.479 76 K N 1.530 122.038 120.400 0.180 0.000 2.026 76 K HA 0.061 4.385 4.320 0.008 0.000 0.208 76 K C 2.590 179.290 176.600 0.168 0.000 1.048 76 K CA 1.222 57.628 56.287 0.198 0.000 0.929 76 K CB -0.587 31.976 32.500 0.104 0.000 0.713 76 K HN 0.392 nan 8.250 nan 0.000 0.439 77 A N 0.100 122.981 122.820 0.102 0.000 2.015 77 A HA -0.155 4.169 4.320 0.008 0.000 0.219 77 A C 1.960 179.570 177.584 0.043 0.000 1.163 77 A CA 1.073 53.149 52.037 0.065 0.000 0.646 77 A CB -0.756 18.268 19.000 0.040 0.000 0.806 77 A HN 0.586 nan 8.150 nan 0.000 0.448 78 Y N -0.908 119.340 120.300 -0.087 0.000 2.128 78 Y HA -0.284 4.270 4.550 0.007 0.000 0.284 78 Y C 2.044 177.814 175.900 -0.217 0.000 1.154 78 Y CA 1.964 59.925 58.100 -0.231 0.000 1.149 78 Y CB -0.503 37.694 38.460 -0.437 0.000 0.976 78 Y HN 0.470 nan 8.280 nan 0.000 0.505 79 W N 0.096 121.395 121.300 -0.000 0.000 2.409 79 W HA -0.138 4.528 4.660 0.010 0.000 0.299 79 W C 2.762 179.220 176.519 -0.101 0.000 1.203 79 W CA 1.844 59.146 57.345 -0.070 0.000 1.298 79 W CB -0.644 28.859 29.460 0.071 0.000 1.127 79 W HN 0.152 nan 8.180 nan 0.000 0.528 80 T N -1.982 112.670 114.554 0.162 0.000 2.867 80 T HA -0.165 4.190 4.350 0.008 0.000 0.268 80 T C 1.468 176.169 174.700 0.002 0.000 1.057 80 T CA 1.331 63.478 62.100 0.079 0.000 1.136 80 T CB -0.579 68.326 68.868 0.061 0.000 0.874 80 T HN 0.007 nan 8.240 nan 0.000 0.466 81 N N 1.299 119.956 118.700 -0.071 0.000 2.381 81 N HA -0.024 4.721 4.740 0.008 0.000 0.182 81 N C 1.868 177.284 175.510 -0.157 0.000 1.025 81 N CA 0.712 53.692 53.050 -0.117 0.000 0.888 81 N CB -0.214 38.185 38.487 -0.146 0.000 0.965 81 N HN 0.480 nan 8.380 nan 0.000 0.438 82 Q N -0.499 119.175 119.800 -0.211 0.000 2.425 82 Q HA 0.149 4.494 4.340 0.008 0.000 0.204 82 Q C 0.649 176.654 176.000 0.009 0.000 0.933 82 Q CA 0.300 56.017 55.803 -0.143 0.000 0.939 82 Q CB 0.321 28.938 28.738 -0.202 0.000 1.044 82 Q HN 0.401 nan 8.270 nan 0.000 0.513 83 G N 1.039 109.858 108.800 0.031 0.000 2.149 83 G HA2 -0.201 3.764 3.960 0.008 0.000 0.235 83 G HA3 -0.201 3.764 3.960 0.008 0.000 0.235 83 G C -0.066 174.884 174.900 0.084 0.000 1.018 83 G CA 0.403 45.532 45.100 0.050 0.000 0.728 83 G HN 0.250 nan 8.290 nan 0.000 0.508 84 S N -0.921 114.861 115.700 0.137 0.000 2.634 84 S HA 0.810 5.285 4.470 0.008 0.000 0.296 84 S C -0.035 174.626 174.600 0.103 0.000 1.104 84 S CA -0.396 57.873 58.200 0.116 0.000 0.920 84 S CB 2.034 65.305 63.200 0.119 0.000 1.111 84 S HN 0.411 nan 8.310 nan 0.000 0.493 85 T N 4.237 118.826 114.554 0.058 0.000 2.749 85 T HA 0.558 4.913 4.350 0.008 0.000 0.287 85 T C -2.419 172.263 174.700 -0.030 0.000 0.970 85 T CA -1.029 61.098 62.100 0.046 0.000 0.980 85 T CB 0.951 69.853 68.868 0.057 0.000 0.924 85 T HN 0.365 nan 8.240 nan 0.000 0.456 86 P HA 0.396 nan 4.420 nan 0.000 0.283 86 P C 0.360 177.441 177.300 -0.365 0.000 1.271 86 P CA -0.877 62.094 63.100 -0.216 0.000 0.841 86 P CB 1.196 32.934 31.700 0.064 0.000 1.122 87 F N 0.697 120.156 119.950 -0.818 0.000 2.147 87 F HA 0.061 4.589 4.527 0.002 0.000 0.291 87 F C 0.866 176.402 175.800 -0.439 0.000 1.093 87 F CA 0.959 58.434 58.000 -0.875 0.000 1.263 87 F CB -0.665 37.557 39.000 -1.297 0.000 1.036 87 F HN 0.282 nan 8.300 nan 0.000 0.481 88 H N 0.647 119.663 119.070 -0.089 0.000 2.562 88 H HA 0.147 4.709 4.556 0.011 0.000 0.352 88 H C 1.215 176.502 175.328 -0.069 0.000 1.125 88 H CA -0.004 56.010 56.048 -0.058 0.000 1.379 88 H CB 0.659 30.566 29.762 0.242 0.000 1.464 88 H HN 0.093 nan 8.280 nan 0.000 0.563 89 E N 1.207 121.423 120.200 0.027 0.000 2.216 89 E HA -0.002 4.353 4.350 0.008 0.000 0.192 89 E C 0.226 176.855 176.600 0.047 0.000 0.988 89 E CA 0.748 57.150 56.400 0.003 0.000 0.834 89 E CB 0.308 29.990 29.700 -0.031 0.000 0.772 89 E HN 0.434 nan 8.360 nan 0.000 0.479 90 V N -4.615 115.346 119.914 0.077 0.000 3.300 90 V HA 0.742 4.867 4.120 0.008 0.000 0.289 90 V C -1.537 174.547 176.094 -0.016 0.000 1.533 90 V CA -0.940 61.380 62.300 0.034 0.000 1.059 90 V CB 1.666 33.494 31.823 0.008 0.000 1.161 90 V HN -0.101 nan 8.190 nan 0.000 0.462 91 A N 0.907 123.656 122.820 -0.119 0.000 2.310 91 A HA 0.839 5.164 4.320 0.008 0.000 0.304 91 A C -0.476 177.097 177.584 -0.017 0.000 1.231 91 A CA -0.434 51.413 52.037 -0.317 0.000 0.799 91 A CB 0.600 19.038 19.000 -0.937 0.000 1.162 91 A HN 0.920 nan 8.150 nan 0.000 0.486 92 E N 1.047 121.270 120.200 0.039 0.000 2.175 92 E HA 0.521 4.876 4.350 0.008 0.000 0.278 92 E C -1.042 175.649 176.600 0.151 0.000 0.969 92 E CA -0.599 55.845 56.400 0.074 0.000 0.796 92 E CB 2.297 32.001 29.700 0.007 0.000 1.104 92 E HN 0.347 nan 8.360 nan 0.000 0.395 93 V N 3.908 123.944 119.914 0.203 0.000 2.376 93 V HA 0.276 4.400 4.120 0.008 0.000 0.287 93 V C -0.628 175.659 176.094 0.322 0.000 1.015 93 V CA -0.782 61.682 62.300 0.274 0.000 0.834 93 V CB 1.561 33.594 31.823 0.350 0.000 1.001 93 V HN 0.404 nan 8.190 nan 0.000 0.428 94 V N 6.763 126.856 119.914 0.299 0.000 2.448 94 V HA 0.717 4.842 4.120 0.008 0.000 0.295 94 V C -0.497 175.829 176.094 0.387 0.000 1.025 94 V CA -0.503 61.963 62.300 0.277 0.000 0.859 94 V CB 1.284 33.212 31.823 0.175 0.000 0.988 94 V HN 0.809 nan 8.190 nan 0.000 0.431 95 F N 1.562 121.624 119.950 0.187 0.000 2.662 95 F HA 0.714 5.246 4.527 0.007 0.000 0.312 95 F C -0.809 175.089 175.800 0.164 0.000 1.113 95 F CA -1.368 56.727 58.000 0.159 0.000 0.951 95 F CB 1.374 40.457 39.000 0.138 0.000 1.344 95 F HN 0.506 nan 8.300 nan 0.000 0.462 96 D N 1.500 122.060 120.400 0.267 0.000 2.198 96 D HA 0.521 5.165 4.640 0.008 0.000 0.245 96 D C -0.832 175.621 176.300 0.255 0.000 1.079 96 D CA -0.360 53.732 54.000 0.154 0.000 0.854 96 D CB 2.109 42.996 40.800 0.146 0.000 1.148 96 D HN 0.893 nan 8.370 nan 0.000 0.456 97 A N 2.063 124.970 122.820 0.145 0.000 2.337 97 A HA 0.329 4.654 4.320 0.008 0.000 0.329 97 A C 0.317 178.125 177.584 0.374 0.000 1.146 97 A CA -1.061 51.068 52.037 0.153 0.000 0.800 97 A CB -0.111 18.730 19.000 -0.265 0.000 1.220 97 A HN 0.846 nan 8.150 nan 0.000 0.472 98 H N 0.315 119.557 119.070 0.286 0.000 1.568 98 H HA -0.150 4.411 4.556 0.008 0.000 0.337 98 H C -1.866 173.539 175.328 0.128 0.000 0.797 98 H CA -0.044 56.166 56.048 0.270 0.000 1.118 98 H CB -1.260 28.715 29.762 0.355 0.000 1.507 98 H HN 0.411 nan 8.280 nan 0.000 0.273 99 P HA -0.255 nan 4.420 nan 0.000 0.214 99 P C 1.677 178.959 177.300 -0.030 0.000 1.163 99 P CA 1.865 64.964 63.100 -0.002 0.000 0.883 99 P CB 0.156 31.873 31.700 0.029 0.000 0.788 100 E N 0.261 120.474 120.200 0.023 0.000 2.012 100 E HA -0.086 4.268 4.350 0.008 0.000 0.211 100 E C 1.067 177.675 176.600 0.013 0.000 1.029 100 E CA 1.635 58.048 56.400 0.022 0.000 0.867 100 E CB -1.473 28.252 29.700 0.042 0.000 0.790 100 E HN 0.254 nan 8.360 nan 0.000 0.482 101 G N 1.350 110.185 108.800 0.058 0.000 2.539 101 G HA2 -0.087 3.878 3.960 0.008 0.000 0.686 101 G HA3 -0.087 3.878 3.960 0.008 0.000 0.686 101 G C 0.100 175.096 174.900 0.161 0.000 1.258 101 G CA -0.112 45.056 45.100 0.114 0.000 0.846 101 G HN 0.529 nan 8.290 nan 0.000 0.647 102 H N 0.395 119.508 119.070 0.072 0.000 2.716 102 H HA 0.581 5.142 4.556 0.008 0.000 0.327 102 H C 1.387 176.904 175.328 0.316 0.000 1.135 102 H CA 0.789 56.934 56.048 0.163 0.000 1.611 102 H CB -0.720 29.096 29.762 0.091 0.000 1.596 102 H HN 2.513 nan 8.280 nan 0.000 0.725 103 G N 0.512 109.372 108.800 0.099 0.000 3.233 103 G HA2 -0.070 3.895 3.960 0.008 0.000 0.686 103 G HA3 -0.070 3.895 3.960 0.008 0.000 0.686 103 G C -1.369 173.586 174.900 0.093 0.000 1.153 103 G CA -0.432 44.632 45.100 -0.061 0.000 0.853 103 G HN 0.834 nan 8.290 nan 0.000 0.582 104 H N -0.049 118.902 119.070 -0.198 0.000 2.616 104 H HA 0.669 5.229 4.556 0.008 0.000 0.353 104 H C -0.835 174.273 175.328 -0.367 0.000 1.170 104 H CA -0.753 55.227 56.048 -0.113 0.000 1.212 104 H CB 1.844 31.599 29.762 -0.010 0.000 1.653 104 H HN 0.507 nan 8.280 nan 0.000 0.537 105 Y N 0.222 120.556 120.300 0.057 0.000 2.425 105 Y HA 0.277 4.831 4.550 0.008 0.000 0.344 105 Y C -0.168 175.673 175.900 -0.099 0.000 0.969 105 Y CA -0.767 57.308 58.100 -0.041 0.000 1.052 105 Y CB 2.234 40.654 38.460 -0.068 0.000 1.215 105 Y HN 0.488 nan 8.280 nan 0.000 0.451 106 T N 4.885 119.457 114.554 0.030 0.000 2.786 106 T HA 0.506 4.861 4.350 0.008 0.000 0.283 106 T C -0.524 174.154 174.700 -0.036 0.000 0.992 106 T CA -0.696 61.397 62.100 -0.012 0.000 0.954 106 T CB 0.393 69.250 68.868 -0.018 0.000 0.934 106 T HN 0.372 nan 8.240 nan 0.000 0.440 107 L N 3.077 124.275 121.223 -0.042 0.000 2.261 107 L HA 0.643 4.987 4.340 0.008 0.000 0.289 107 L C 0.559 177.405 176.870 -0.041 0.000 1.059 107 L CA -0.876 53.939 54.840 -0.041 0.000 0.816 107 L CB 0.641 42.723 42.059 0.039 0.000 1.191 107 L HN 0.654 nan 8.230 nan 0.000 0.431 108 A N 5.782 128.562 122.820 -0.067 0.000 2.301 108 A HA 0.766 5.091 4.320 0.008 0.000 0.312 108 A C -0.636 176.864 177.584 -0.140 0.000 1.182 108 A CA -0.424 51.559 52.037 -0.090 0.000 0.826 108 A CB 1.146 20.110 19.000 -0.060 0.000 1.134 108 A HN 0.712 nan 8.150 nan 0.000 0.501 109 L N 3.076 124.179 121.223 -0.202 0.000 2.476 109 L HA 0.436 4.781 4.340 0.008 0.000 0.269 109 L C -1.761 175.000 176.870 -0.182 0.000 0.965 109 L CA -0.748 53.929 54.840 -0.271 0.000 0.845 109 L CB 1.840 43.536 42.059 -0.604 0.000 1.259 109 L HN 0.730 nan 8.230 nan 0.000 0.403 110 L N 5.735 126.913 121.223 -0.075 0.000 2.298 110 L HA 0.565 4.909 4.340 0.008 0.000 0.284 110 L C -1.200 175.714 176.870 0.073 0.000 1.013 110 L CA -0.030 54.802 54.840 -0.013 0.000 0.824 110 L CB 1.396 43.466 42.059 0.017 0.000 1.221 110 L HN 0.440 nan 8.230 nan 0.000 0.418 111 L N 4.492 125.777 121.223 0.104 0.000 2.307 111 L HA 0.671 5.016 4.340 0.008 0.000 0.284 111 L C -0.138 177.067 176.870 0.558 0.000 1.023 111 L CA -0.333 54.692 54.840 0.308 0.000 0.810 111 L CB 1.755 43.909 42.059 0.159 0.000 1.231 111 L HN 0.633 nan 8.230 nan 0.000 0.423 112 S N 2.158 118.178 115.700 0.534 0.000 2.599 112 S HA 0.443 4.918 4.470 0.008 0.000 0.287 112 S C -2.068 172.468 174.600 -0.106 0.000 1.105 112 S CA -1.055 57.317 58.200 0.288 0.000 0.899 112 S CB 2.332 65.616 63.200 0.141 0.000 1.100 112 S HN 0.349 nan 8.310 nan 0.000 0.482 113 P HA -0.019 nan 4.420 nan 0.000 0.216 113 P C 0.289 177.469 177.300 -0.201 0.000 1.150 113 P CA 1.434 63.986 63.100 -0.912 0.000 0.843 113 P CB 0.067 31.417 31.700 -0.585 0.000 0.787 114 F N -2.068 117.810 119.950 -0.120 0.000 2.654 114 F HA 0.323 4.852 4.527 0.004 0.000 0.303 114 F C 0.831 176.691 175.800 0.100 0.000 1.099 114 F CA -0.115 57.871 58.000 -0.023 0.000 1.270 114 F CB 0.670 39.578 39.000 -0.154 0.000 1.024 114 F HN -0.213 nan 8.300 nan 0.000 0.548 115 S N -0.300 115.595 115.700 0.324 0.000 2.550 115 S HA 0.623 5.098 4.470 0.008 0.000 0.270 115 S C -1.694 173.066 174.600 0.267 0.000 1.145 115 S CA -0.455 57.886 58.200 0.235 0.000 0.852 115 S CB 1.079 64.345 63.200 0.111 0.000 1.119 115 S HN 0.180 nan 8.310 nan 0.000 0.465 116 Y N -0.730 119.598 120.300 0.046 0.000 2.571 116 Y HA 0.767 5.321 4.550 0.007 0.000 0.341 116 Y C -0.672 175.212 175.900 -0.027 0.000 1.076 116 Y CA -0.947 57.150 58.100 -0.004 0.000 1.029 116 Y CB 1.146 39.562 38.460 -0.072 0.000 1.308 116 Y HN 0.394 nan 8.280 nan 0.000 0.461 117 T N 2.125 116.752 114.554 0.122 0.000 2.779 117 T HA 0.452 4.807 4.350 0.008 0.000 0.280 117 T C -0.718 174.027 174.700 0.076 0.000 0.987 117 T CA -0.592 61.540 62.100 0.052 0.000 0.966 117 T CB 1.230 70.111 68.868 0.022 0.000 0.933 117 T HN 0.817 nan 8.240 nan 0.000 0.442 118 T N 2.820 117.417 114.554 0.073 0.000 2.786 118 T HA 0.670 5.025 4.350 0.008 0.000 0.283 118 T C -0.501 174.209 174.700 0.017 0.000 0.992 118 T CA -0.334 61.790 62.100 0.040 0.000 0.954 118 T CB 0.616 69.539 68.868 0.091 0.000 0.934 118 T HN 0.579 nan 8.240 nan 0.000 0.440 119 T N 3.008 117.555 114.554 -0.011 0.000 2.864 119 T HA 0.871 5.226 4.350 0.008 0.000 0.289 119 T C -0.963 173.721 174.700 -0.027 0.000 1.082 119 T CA -0.846 61.249 62.100 -0.009 0.000 1.009 119 T CB 1.672 70.534 68.868 -0.010 0.000 1.234 119 T HN 0.951 nan 8.240 nan 0.000 0.526 120 A N 0.726 123.534 122.820 -0.021 0.000 2.475 120 A HA 0.773 5.097 4.320 0.008 0.000 0.301 120 A C -1.281 176.290 177.584 -0.021 0.000 1.059 120 A CA -0.677 51.340 52.037 -0.033 0.000 0.710 120 A CB 1.506 20.481 19.000 -0.041 0.000 1.288 120 A HN 0.635 nan 8.150 nan 0.000 0.408 121 V N 2.208 122.104 119.914 -0.030 0.000 2.334 121 V HA 0.440 4.565 4.120 0.008 0.000 0.281 121 V C -0.522 175.523 176.094 -0.081 0.000 1.016 121 V CA -0.465 61.809 62.300 -0.043 0.000 0.832 121 V CB 1.206 33.006 31.823 -0.038 0.000 0.999 121 V HN 0.619 nan 8.190 nan 0.000 0.439 122 V N 4.822 124.664 119.914 -0.120 0.000 2.334 122 V HA 0.603 4.728 4.120 0.008 0.000 0.281 122 V C 0.184 176.147 176.094 -0.220 0.000 1.016 122 V CA -0.222 61.916 62.300 -0.270 0.000 0.832 122 V CB 1.739 33.392 31.823 -0.283 0.000 0.999 122 V HN 0.962 nan 8.190 nan 0.000 0.439 123 S N 3.517 119.078 115.700 -0.230 0.000 2.500 123 S HA 0.715 5.190 4.470 0.008 0.000 0.301 123 S C -0.233 174.237 174.600 -0.217 0.000 1.092 123 S CA -0.570 57.529 58.200 -0.168 0.000 1.030 123 S CB 2.011 65.150 63.200 -0.102 0.000 1.031 123 S HN 0.481 nan 8.310 nan 0.000 0.483 124 S N 0.000 115.566 115.700 -0.223 0.000 2.498 124 S HA 0.000 4.475 4.470 0.008 0.000 0.327 124 S CA 0.000 57.987 58.200 -0.354 0.000 1.107 124 S CB 0.000 62.992 63.200 -0.346 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517