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 1dvy_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.992 174.990 0.003 0.000 1.270 10 C CA 0.000 59.026 59.018 0.014 0.000 1.963 10 C CB 0.000 27.773 27.740 0.055 0.000 2.134 11 P HA 0.023 nan 4.420 nan 0.000 0.222 11 P C 0.061 177.323 177.300 -0.063 0.000 1.153 11 P CA 0.666 63.781 63.100 0.024 0.000 0.798 11 P CB 0.398 32.140 31.700 0.070 0.000 0.796 12 L N -0.621 120.455 121.223 -0.244 0.000 2.409 12 L HA 0.520 4.860 4.340 0.001 0.000 0.272 12 L C -1.152 175.612 176.870 -0.177 0.000 0.980 12 L CA -0.646 54.037 54.840 -0.263 0.000 0.826 12 L CB 1.290 43.005 42.059 -0.573 0.000 1.268 12 L HN -0.242 nan 8.230 nan 0.000 0.407 13 M N 4.791 124.304 119.600 -0.145 0.000 2.518 13 M HA 0.667 5.147 4.480 0.001 0.000 0.300 13 M C -1.324 174.856 176.300 -0.202 0.000 1.175 13 M CA -0.891 54.277 55.300 -0.220 0.000 0.890 13 M CB 2.511 34.972 32.600 -0.231 0.000 1.710 13 M HN 0.244 nan 8.290 nan 0.000 0.453 14 V N 1.985 121.752 119.914 -0.245 0.000 2.604 14 V HA 0.630 4.751 4.120 0.001 0.000 0.305 14 V C -0.845 175.136 176.094 -0.190 0.000 1.043 14 V CA -0.675 61.518 62.300 -0.179 0.000 0.888 14 V CB 2.162 33.898 31.823 -0.144 0.000 0.995 14 V HN 0.753 nan 8.190 nan 0.000 0.429 15 K N 3.558 123.875 120.400 -0.139 0.000 2.507 15 K HA 0.747 5.068 4.320 0.001 0.000 0.252 15 K C -1.696 174.843 176.600 -0.103 0.000 0.943 15 K CA -0.354 55.864 56.287 -0.115 0.000 0.808 15 K CB 1.950 34.397 32.500 -0.087 0.000 1.142 15 K HN 0.422 nan 8.250 nan 0.000 0.426 16 V N 5.690 125.533 119.914 -0.117 0.000 2.540 16 V HA 0.548 4.668 4.120 0.001 0.000 0.302 16 V C -0.574 175.438 176.094 -0.137 0.000 1.035 16 V CA -0.845 61.369 62.300 -0.143 0.000 0.873 16 V CB 1.377 33.070 31.823 -0.218 0.000 0.992 16 V HN 0.677 nan 8.190 nan 0.000 0.428 17 L N 2.920 124.084 121.223 -0.100 0.000 2.333 17 L HA 0.654 4.995 4.340 0.001 0.000 0.269 17 L C -0.720 176.125 176.870 -0.041 0.000 1.010 17 L CA -0.618 54.188 54.840 -0.058 0.000 0.818 17 L CB 2.283 44.338 42.059 -0.006 0.000 1.306 17 L HN 0.562 nan 8.230 nan 0.000 0.430 18 D N 1.010 121.416 120.400 0.010 0.000 2.392 18 D HA 0.348 4.988 4.640 0.001 0.000 0.228 18 D C 0.382 176.797 176.300 0.191 0.000 1.074 18 D CA -0.305 53.768 54.000 0.121 0.000 0.838 18 D CB 2.220 43.107 40.800 0.145 0.000 1.067 18 D HN 0.612 nan 8.370 nan 0.000 0.511 19 A N 3.314 126.288 122.820 0.256 0.000 2.167 19 A HA 0.020 4.341 4.320 0.001 0.000 0.214 19 A C 1.863 179.569 177.584 0.203 0.000 1.151 19 A CA 0.488 52.644 52.037 0.199 0.000 0.735 19 A CB 0.173 19.282 19.000 0.182 0.000 0.802 19 A HN 0.484 nan 8.150 nan 0.000 0.467 20 V N -0.506 119.588 119.914 0.300 0.000 2.599 20 V HA -0.057 4.063 4.120 0.001 0.000 0.245 20 V C 2.270 178.479 176.094 0.193 0.000 1.046 20 V CA 1.544 63.991 62.300 0.245 0.000 1.065 20 V CB -0.508 31.516 31.823 0.335 0.000 0.703 20 V HN 0.518 nan 8.190 nan 0.000 0.464 21 R N 0.022 120.647 120.500 0.207 0.000 2.334 21 R HA 0.298 4.638 4.340 0.001 0.000 0.212 21 R C 1.386 177.749 176.300 0.105 0.000 0.897 21 R CA 0.628 56.813 56.100 0.142 0.000 1.056 21 R CB 0.473 30.858 30.300 0.142 0.000 1.046 21 R HN 0.503 nan 8.270 nan 0.000 0.513 22 G N 2.290 111.155 108.800 0.107 0.000 2.272 22 G HA2 -0.289 3.672 3.960 0.001 0.000 0.280 22 G HA3 -0.289 3.672 3.960 0.001 0.000 0.280 22 G C -0.104 174.833 174.900 0.062 0.000 1.067 22 G CA 0.607 45.753 45.100 0.076 0.000 0.902 22 G HN 0.462 nan 8.290 nan 0.000 0.500 23 S N -1.906 113.834 115.700 0.067 0.000 2.671 23 S HA 0.880 5.350 4.470 0.001 0.000 0.277 23 S C -3.223 171.395 174.600 0.031 0.000 1.165 23 S CA -1.530 56.699 58.200 0.048 0.000 0.822 23 S CB 2.819 66.052 63.200 0.054 0.000 1.150 23 S HN 0.074 nan 8.310 nan 0.000 0.479 24 P HA 0.417 nan 4.420 nan 0.000 0.272 24 P C -1.124 176.152 177.300 -0.039 0.000 1.223 24 P CA -0.253 62.835 63.100 -0.020 0.000 0.784 24 P CB 0.377 32.068 31.700 -0.014 0.000 0.923 25 A N 3.736 126.471 122.820 -0.141 0.000 2.316 25 A HA 0.386 4.706 4.320 0.001 0.000 0.311 25 A C 0.116 177.596 177.584 -0.172 0.000 1.339 25 A CA -0.430 51.425 52.037 -0.303 0.000 0.960 25 A CB -0.882 17.682 19.000 -0.727 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.960 122.535 120.570 0.008 0.000 2.499 26 I HA 0.165 4.336 4.170 0.001 0.000 0.296 26 I C 0.501 176.647 176.117 0.048 0.000 0.992 26 I CA -0.548 60.763 61.300 0.019 0.000 1.297 26 I CB 0.692 38.714 38.000 0.036 0.000 1.410 26 I HN 0.723 nan 8.210 nan 0.000 0.507 27 N N 2.336 121.040 118.700 0.006 0.000 2.735 27 N HA -0.138 4.602 4.740 0.001 0.000 0.248 27 N C -0.848 174.670 175.510 0.013 0.000 1.083 27 N CA 0.330 53.385 53.050 0.009 0.000 0.703 27 N CB -0.767 37.735 38.487 0.024 0.000 1.005 27 N HN 0.265 nan 8.380 nan 0.000 0.550 28 V N 0.699 120.589 119.914 -0.039 0.000 2.432 28 V HA 0.538 4.659 4.120 0.001 0.000 0.275 28 V C 0.997 177.056 176.094 -0.058 0.000 1.043 28 V CA -0.679 61.582 62.300 -0.065 0.000 0.925 28 V CB 1.544 33.242 31.823 -0.209 0.000 0.985 28 V HN 0.351 nan 8.190 nan 0.000 0.466 29 A N 5.359 128.169 122.820 -0.016 0.000 2.401 29 A HA 0.627 4.947 4.320 0.001 0.000 0.259 29 A C -0.380 177.195 177.584 -0.016 0.000 1.103 29 A CA -0.183 51.845 52.037 -0.015 0.000 0.789 29 A CB 0.438 19.486 19.000 0.081 0.000 1.035 29 A HN 0.710 nan 8.150 nan 0.000 0.491 30 V N 3.880 123.727 119.914 -0.112 0.000 2.577 30 V HA 0.385 4.505 4.120 0.001 0.000 0.303 30 V C -0.997 174.952 176.094 -0.241 0.000 1.042 30 V CA -0.514 61.730 62.300 -0.093 0.000 0.872 30 V CB 1.654 33.410 31.823 -0.112 0.000 0.998 30 V HN 0.998 nan 8.190 nan 0.000 0.423 31 H N 2.040 121.045 119.070 -0.108 0.000 2.529 31 H HA 0.745 5.301 4.556 0.001 0.000 0.348 31 H C -0.626 174.524 175.328 -0.297 0.000 1.079 31 H CA -0.503 55.399 56.048 -0.244 0.000 1.198 31 H CB 2.080 31.701 29.762 -0.234 0.000 1.521 31 H HN 0.444 nan 8.280 nan 0.000 0.514 32 V N 4.330 124.063 119.914 -0.303 0.000 2.513 32 V HA 0.455 4.575 4.120 0.001 0.000 0.299 32 V C -0.751 175.165 176.094 -0.297 0.000 1.035 32 V CA -0.679 61.559 62.300 -0.104 0.000 0.889 32 V CB 0.899 32.810 31.823 0.147 0.000 0.988 32 V HN 0.539 nan 8.190 nan 0.000 0.440 33 F N 2.392 122.427 119.950 0.142 0.000 2.603 33 F HA 0.743 5.270 4.527 0.001 0.000 0.317 33 F C 0.052 175.950 175.800 0.165 0.000 1.066 33 F CA -0.850 57.258 58.000 0.179 0.000 0.941 33 F CB 2.004 41.043 39.000 0.065 0.000 1.291 33 F HN 0.323 nan 8.300 nan 0.000 0.472 34 R N 1.580 122.282 120.500 0.337 0.000 2.599 34 R HA 0.404 4.745 4.340 0.001 0.000 0.295 34 R C -1.022 175.300 176.300 0.036 0.000 0.963 34 R CA -0.888 55.135 56.100 -0.128 0.000 0.883 34 R CB 1.591 31.608 30.300 -0.472 0.000 1.171 34 R HN 0.709 nan 8.270 nan 0.000 0.450 35 K N 2.656 122.916 120.400 -0.233 0.000 2.383 35 K HA 0.213 4.533 4.320 0.001 0.000 0.286 35 K C -0.483 175.913 176.600 -0.340 0.000 1.051 35 K CA -0.011 55.944 56.287 -0.552 0.000 0.974 35 K CB 0.955 32.985 32.500 -0.782 0.000 0.968 35 K HN 0.665 nan 8.250 nan 0.000 0.475 36 A N 3.220 125.881 122.820 -0.265 0.000 2.259 36 A HA 0.427 4.747 4.320 0.001 0.000 0.278 36 A C 1.127 178.604 177.584 -0.177 0.000 1.107 36 A CA 0.328 52.267 52.037 -0.164 0.000 0.828 36 A CB 0.489 19.433 19.000 -0.093 0.000 1.111 36 A HN 0.899 nan 8.150 nan 0.000 0.498 37 A N -0.053 122.695 122.820 -0.121 0.000 2.076 37 A HA -0.104 4.216 4.320 0.001 0.000 0.220 37 A C 1.062 178.579 177.584 -0.113 0.000 1.160 37 A CA 1.875 53.847 52.037 -0.108 0.000 0.653 37 A CB -0.508 18.448 19.000 -0.073 0.000 0.801 37 A HN 0.817 nan 8.150 nan 0.000 0.455 38 D N -1.651 118.679 120.400 -0.117 0.000 2.615 38 D HA 0.091 4.731 4.640 0.001 0.000 0.236 38 D C -0.621 175.587 176.300 -0.153 0.000 1.233 38 D CA 0.193 54.127 54.000 -0.111 0.000 0.829 38 D CB -0.459 40.294 40.800 -0.080 0.000 1.024 38 D HN 0.300 nan 8.370 nan 0.000 0.490 39 D N -0.173 120.098 120.400 -0.215 0.000 3.039 39 D HA -0.134 4.506 4.640 0.001 0.000 0.222 39 D C -0.473 175.599 176.300 -0.380 0.000 1.179 39 D CA 1.019 54.838 54.000 -0.303 0.000 0.880 39 D CB -1.563 39.106 40.800 -0.218 0.000 1.115 39 D HN 0.328 nan 8.370 nan 0.000 0.416 40 T N -0.292 114.073 114.554 -0.315 0.000 2.902 40 T HA 0.396 4.747 4.350 0.001 0.000 0.283 40 T C 0.178 174.710 174.700 -0.280 0.000 1.009 40 T CA -0.419 61.529 62.100 -0.253 0.000 1.051 40 T CB 0.996 69.805 68.868 -0.098 0.000 0.999 40 T HN 0.046 nan 8.240 nan 0.000 0.474 41 W N 3.163 124.424 121.300 -0.065 0.000 2.342 41 W HA 0.349 5.009 4.660 -0.001 0.000 0.310 41 W C 0.674 177.243 176.519 0.083 0.000 1.128 41 W CA -0.777 56.541 57.345 -0.045 0.000 1.322 41 W CB 0.385 29.712 29.460 -0.221 0.000 1.251 41 W HN 0.645 nan 8.180 nan 0.000 0.439 42 E N 4.033 124.470 120.200 0.395 0.000 2.191 42 E HA 0.491 4.841 4.350 0.001 0.000 0.274 42 E C -2.571 174.302 176.600 0.455 0.000 0.948 42 E CA -2.667 53.940 56.400 0.345 0.000 0.802 42 E CB 1.422 31.238 29.700 0.193 0.000 1.137 42 E HN 0.042 nan 8.360 nan 0.000 0.397 43 P HA -0.080 nan 4.420 nan 0.000 0.264 43 P C -1.160 176.243 177.300 0.171 0.000 1.183 43 P CA 0.261 63.450 63.100 0.149 0.000 0.763 43 P CB 0.197 31.957 31.700 0.101 0.000 0.807 44 F N 3.346 123.245 119.950 -0.085 0.000 2.549 44 F HA 0.589 5.116 4.527 0.000 0.000 0.275 44 F C 0.166 175.942 175.800 -0.039 0.000 0.990 44 F CA 0.643 58.650 58.000 0.011 0.000 1.274 44 F CB 0.338 39.414 39.000 0.128 0.000 1.064 44 F HN 0.383 nan 8.300 nan 0.000 0.715 45 A N -0.371 122.389 122.820 -0.100 0.000 2.586 45 A HA 0.665 4.985 4.320 0.001 0.000 0.291 45 A C -1.133 176.325 177.584 -0.210 0.000 1.062 45 A CA 0.075 51.989 52.037 -0.205 0.000 0.666 45 A CB 0.580 19.450 19.000 -0.217 0.000 1.281 45 A HN 0.585 nan 8.150 nan 0.000 0.421 46 S N -0.896 114.660 115.700 -0.240 0.000 2.611 46 S HA 0.974 5.445 4.470 0.001 0.000 0.268 46 S C -0.220 174.218 174.600 -0.270 0.000 1.156 46 S CA 0.075 58.068 58.200 -0.345 0.000 0.817 46 S CB 1.047 63.916 63.200 -0.553 0.000 1.122 46 S HN 2.747 nan 8.310 nan 0.000 0.466 47 G N 0.297 108.923 108.800 -0.290 0.000 2.340 47 G HA2 0.546 4.506 3.960 0.001 0.000 0.299 47 G HA3 0.546 4.506 3.960 0.001 0.000 0.299 47 G C -2.393 172.408 174.900 -0.165 0.000 1.291 47 G CA -0.913 44.074 45.100 -0.188 0.000 0.841 47 G HN 0.731 nan 8.290 nan 0.000 0.500 48 K N 0.444 120.779 120.400 -0.108 0.000 2.371 48 K HA 0.606 4.927 4.320 0.001 0.000 0.251 48 K C 0.058 176.617 176.600 -0.068 0.000 0.934 48 K CA -0.650 55.588 56.287 -0.082 0.000 0.798 48 K CB 2.094 34.561 32.500 -0.055 0.000 1.204 48 K HN 0.819 nan 8.250 nan 0.000 0.427 49 T N -0.685 113.825 114.554 -0.073 0.000 2.932 49 T HA 0.061 4.412 4.350 0.001 0.000 0.312 49 T C 0.800 175.479 174.700 -0.036 0.000 1.071 49 T CA -0.647 61.414 62.100 -0.066 0.000 1.128 49 T CB 0.777 69.588 68.868 -0.095 0.000 0.984 49 T HN 0.578 nan 8.240 nan 0.000 0.549 50 S N 1.624 117.316 115.700 -0.014 0.000 2.632 50 S HA 0.227 4.697 4.470 0.001 0.000 0.267 50 S C 1.063 175.661 174.600 -0.003 0.000 1.193 50 S CA -0.803 57.396 58.200 -0.001 0.000 1.003 50 S CB 0.283 63.495 63.200 0.021 0.000 1.073 50 S HN 0.784 nan 8.310 nan 0.000 0.553 51 E N 0.514 120.715 120.200 0.001 0.000 2.333 51 E HA -0.081 4.270 4.350 0.001 0.000 0.198 51 E C 1.550 178.152 176.600 0.003 0.000 1.007 51 E CA 1.109 57.510 56.400 0.002 0.000 0.845 51 E CB -0.192 29.509 29.700 0.001 0.000 0.766 51 E HN 0.741 nan 8.360 nan 0.000 0.507 52 S N -1.072 114.632 115.700 0.007 0.000 2.556 52 S HA 0.231 4.702 4.470 0.001 0.000 0.216 52 S C 1.460 176.060 174.600 0.000 0.000 0.970 52 S CA 0.146 58.352 58.200 0.011 0.000 0.912 52 S CB 0.645 63.861 63.200 0.026 0.000 0.790 52 S HN 0.295 nan 8.310 nan 0.000 0.504 53 G N 0.825 109.615 108.800 -0.017 0.000 2.153 53 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 53 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 53 G C -0.311 174.553 174.900 -0.061 0.000 0.994 53 G CA 0.332 45.400 45.100 -0.053 0.000 0.698 53 G HN 0.640 nan 8.290 nan 0.000 0.521 54 E N -1.173 119.013 120.200 -0.023 0.000 2.235 54 E HA 0.749 5.099 4.350 0.001 0.000 0.265 54 E C -0.854 175.708 176.600 -0.063 0.000 0.940 54 E CA -1.150 55.215 56.400 -0.058 0.000 0.819 54 E CB 2.273 32.023 29.700 0.083 0.000 1.206 54 E HN 0.226 nan 8.360 nan 0.000 0.409 55 L N 2.168 123.260 121.223 -0.218 0.000 2.446 55 L HA 0.374 4.715 4.340 0.001 0.000 0.268 55 L C -1.694 175.009 176.870 -0.278 0.000 0.975 55 L CA -0.207 54.545 54.840 -0.147 0.000 0.848 55 L CB 0.789 42.765 42.059 -0.139 0.000 1.225 55 L HN 0.564 nan 8.230 nan 0.000 0.410 56 H N 2.611 121.640 119.070 -0.069 0.000 2.737 56 H HA 0.777 5.333 4.556 0.001 0.000 0.358 56 H C 0.757 176.041 175.328 -0.074 0.000 1.187 56 H CA -0.403 55.604 56.048 -0.068 0.000 1.221 56 H CB 1.692 31.422 29.762 -0.055 0.000 1.799 56 H HN 0.735 nan 8.280 nan 0.000 0.568 57 G N 0.302 109.140 108.800 0.062 0.000 2.221 57 G HA2 -0.270 3.691 3.960 0.001 0.000 0.265 57 G HA3 -0.270 3.691 3.960 0.001 0.000 0.265 57 G C 0.654 175.520 174.900 -0.057 0.000 1.041 57 G CA 0.620 45.716 45.100 -0.006 0.000 0.807 57 G HN 0.521 nan 8.290 nan 0.000 0.502 58 L N -1.306 119.867 121.223 -0.083 0.000 2.131 58 L HA 0.230 4.570 4.340 0.001 0.000 0.206 58 L C 1.706 178.493 176.870 -0.139 0.000 1.087 58 L CA 1.827 56.599 54.840 -0.113 0.000 0.767 58 L CB 0.095 42.089 42.059 -0.107 0.000 0.917 58 L HN 0.498 nan 8.230 nan 0.000 0.441 59 T N -2.200 112.284 114.554 -0.117 0.000 2.671 59 T HA 0.410 4.760 4.350 0.001 0.000 0.300 59 T C -0.900 173.777 174.700 -0.039 0.000 1.238 59 T CA -0.179 61.865 62.100 -0.092 0.000 1.020 59 T CB 1.642 70.525 68.868 0.024 0.000 1.503 59 T HN 0.144 nan 8.240 nan 0.000 0.497 60 T N -1.153 113.420 114.554 0.031 0.000 2.926 60 T HA 0.487 4.837 4.350 0.001 0.000 0.289 60 T C 1.194 175.979 174.700 0.142 0.000 1.054 60 T CA -0.094 62.041 62.100 0.058 0.000 1.015 60 T CB 1.642 70.537 68.868 0.045 0.000 1.167 60 T HN 0.808 nan 8.240 nan 0.000 0.526 61 E N 0.395 120.675 120.200 0.133 0.000 2.110 61 E HA -0.196 4.154 4.350 0.001 0.000 0.193 61 E C 1.401 178.112 176.600 0.185 0.000 0.988 61 E CA 0.984 57.495 56.400 0.184 0.000 0.804 61 E CB -0.179 29.601 29.700 0.133 0.000 0.745 61 E HN 0.603 nan 8.360 nan 0.000 0.458 62 E N 1.016 121.299 120.200 0.137 0.000 2.077 62 E HA -0.224 4.126 4.350 0.001 0.000 0.193 62 E C 2.101 178.797 176.600 0.160 0.000 0.989 62 E CA 1.403 57.876 56.400 0.121 0.000 0.800 62 E CB -0.202 29.549 29.700 0.084 0.000 0.746 62 E HN 0.540 nan 8.360 nan 0.000 0.452 63 Q N -0.480 119.441 119.800 0.201 0.000 2.269 63 Q HA -0.073 4.267 4.340 0.001 0.000 0.201 63 Q C 0.378 176.667 176.000 0.482 0.000 0.946 63 Q CA 0.118 56.088 55.803 0.278 0.000 0.877 63 Q CB 0.041 28.898 28.738 0.198 0.000 0.963 63 Q HN 0.047 nan 8.270 nan 0.000 0.472 64 F N 3.569 123.674 119.950 0.259 0.000 2.678 64 F HA 0.176 4.704 4.527 0.000 0.000 0.358 64 F C -0.130 175.742 175.800 0.121 0.000 1.256 64 F CA -1.162 56.955 58.000 0.195 0.000 1.278 64 F CB -0.390 38.660 39.000 0.084 0.000 1.681 64 F HN -0.090 nan 8.300 nan 0.000 0.661 65 V N 0.552 120.509 119.914 0.072 0.000 3.214 65 V HA 0.361 4.481 4.120 0.001 0.000 0.306 65 V C 0.481 176.488 176.094 -0.144 0.000 1.078 65 V CA -1.226 61.055 62.300 -0.032 0.000 1.077 65 V CB 0.596 32.442 31.823 0.037 0.000 1.121 65 V HN 0.420 nan 8.190 nan 0.000 0.468 66 E N 0.832 120.966 120.200 -0.110 0.000 2.467 66 E HA 0.452 4.802 4.350 0.001 0.000 0.264 66 E C 0.361 176.900 176.600 -0.102 0.000 1.020 66 E CA 1.025 57.360 56.400 -0.108 0.000 0.945 66 E CB 0.432 30.094 29.700 -0.063 0.000 0.942 66 E HN 1.224 nan 8.360 nan 0.000 0.449 67 G N 1.322 110.058 108.800 -0.107 0.000 2.341 67 G HA2 0.201 4.162 3.960 0.001 0.000 0.293 67 G HA3 0.201 4.162 3.960 0.001 0.000 0.293 67 G C -1.395 173.351 174.900 -0.257 0.000 1.298 67 G CA -1.082 43.875 45.100 -0.239 0.000 0.868 67 G HN 0.386 nan 8.290 nan 0.000 0.540 68 I N 0.814 121.160 120.570 -0.372 0.000 2.336 68 I HA 0.479 4.650 4.170 0.001 0.000 0.292 68 I C -0.834 175.079 176.117 -0.340 0.000 0.991 68 I CA -0.629 60.526 61.300 -0.242 0.000 1.227 68 I CB 1.253 39.169 38.000 -0.140 0.000 1.366 68 I HN 0.392 nan 8.210 nan 0.000 0.466 69 Y N 4.777 124.863 120.300 -0.358 0.000 2.509 69 Y HA 0.515 5.065 4.550 0.001 0.000 0.341 69 Y C -0.047 175.685 175.900 -0.280 0.000 1.038 69 Y CA -0.921 56.984 58.100 -0.325 0.000 1.089 69 Y CB 1.858 39.934 38.460 -0.639 0.000 1.241 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 1.553 121.920 120.400 -0.055 0.000 2.426 70 K HA 0.711 5.032 4.320 0.001 0.000 0.254 70 K C -2.097 174.542 176.600 0.066 0.000 0.936 70 K CA -0.578 55.588 56.287 -0.203 0.000 0.801 70 K CB 1.322 33.254 32.500 -0.947 0.000 1.139 70 K HN 0.523 nan 8.250 nan 0.000 0.424 71 V N 4.149 124.141 119.914 0.129 0.000 2.347 71 V HA 0.266 4.386 4.120 0.001 0.000 0.280 71 V C -0.453 175.675 176.094 0.057 0.000 1.021 71 V CA -0.639 61.740 62.300 0.132 0.000 0.847 71 V CB 1.200 33.122 31.823 0.164 0.000 0.990 71 V HN 0.820 nan 8.190 nan 0.000 0.444 72 E N 5.457 125.696 120.200 0.064 0.000 2.133 72 E HA 0.541 4.892 4.350 0.001 0.000 0.274 72 E C -1.228 175.370 176.600 -0.004 0.000 0.930 72 E CA -0.619 55.766 56.400 -0.024 0.000 0.770 72 E CB 1.314 30.984 29.700 -0.050 0.000 1.104 72 E HN 0.656 nan 8.360 nan 0.000 0.403 73 I N 3.889 124.433 120.570 -0.044 0.000 2.330 73 I HA 0.105 4.275 4.170 0.001 0.000 0.289 73 I C -0.129 175.986 176.117 -0.002 0.000 1.001 73 I CA -0.741 60.533 61.300 -0.044 0.000 1.193 73 I CB 1.344 39.277 38.000 -0.112 0.000 1.345 73 I HN 0.502 nan 8.210 nan 0.000 0.461 74 D N 5.045 125.465 120.400 0.033 0.000 2.545 74 D HA -0.010 4.631 4.640 0.001 0.000 0.227 74 D C 1.486 177.822 176.300 0.061 0.000 1.150 74 D CA -0.015 54.030 54.000 0.075 0.000 1.046 74 D CB 0.557 41.410 40.800 0.089 0.000 1.098 74 D HN 0.676 nan 8.370 nan 0.000 0.502 75 T N 0.014 114.611 114.554 0.071 0.000 2.904 75 T HA -0.151 4.199 4.350 0.001 0.000 0.267 75 T C 1.813 176.654 174.700 0.234 0.000 1.059 75 T CA 0.770 62.928 62.100 0.097 0.000 1.137 75 T CB -0.022 68.934 68.868 0.148 0.000 0.879 75 T HN 0.276 nan 8.240 nan 0.000 0.467 76 K N 1.114 121.648 120.400 0.224 0.000 2.032 76 K HA -0.105 4.216 4.320 0.001 0.000 0.209 76 K C 2.584 179.294 176.600 0.183 0.000 1.048 76 K CA 1.647 58.068 56.287 0.224 0.000 0.927 76 K CB -0.386 32.193 32.500 0.131 0.000 0.712 76 K HN 0.335 nan 8.250 nan 0.000 0.441 77 S N -0.068 115.708 115.700 0.126 0.000 2.382 77 S HA -0.173 4.297 4.470 0.001 0.000 0.228 77 S C 1.558 176.197 174.600 0.065 0.000 1.027 77 S CA 1.241 59.493 58.200 0.087 0.000 0.991 77 S CB -0.447 62.797 63.200 0.072 0.000 0.823 77 S HN 0.415 nan 8.310 nan 0.000 0.469 78 Y N 0.818 121.065 120.300 -0.088 0.000 2.114 78 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 78 Y C 1.850 177.613 175.900 -0.228 0.000 1.143 78 Y CA 1.357 59.313 58.100 -0.239 0.000 1.135 78 Y CB -0.589 37.599 38.460 -0.453 0.000 0.980 78 Y HN 0.286 nan 8.280 nan 0.000 0.499 79 W N 0.848 122.167 121.300 0.032 0.000 2.388 79 W HA -0.131 4.529 4.660 -0.000 0.000 0.294 79 W C 2.294 178.773 176.519 -0.068 0.000 1.212 79 W CA 0.773 58.092 57.345 -0.044 0.000 1.271 79 W CB -0.109 29.400 29.460 0.082 0.000 1.126 79 W HN -0.157 nan 8.180 nan 0.000 0.535 80 K N 0.377 120.883 120.400 0.176 0.000 2.063 80 K HA -0.131 4.189 4.320 0.001 0.000 0.208 80 K C 2.084 178.701 176.600 0.027 0.000 1.048 80 K CA 1.533 57.877 56.287 0.096 0.000 0.928 80 K CB -1.154 31.390 32.500 0.074 0.000 0.713 80 K HN 0.181 nan 8.250 nan 0.000 0.442 81 A N 0.997 123.794 122.820 -0.038 0.000 2.125 81 A HA -0.064 4.256 4.320 0.001 0.000 0.219 81 A C 1.943 179.471 177.584 -0.095 0.000 1.156 81 A CA 1.004 52.994 52.037 -0.078 0.000 0.671 81 A CB -0.392 18.533 19.000 -0.125 0.000 0.794 81 A HN 0.205 nan 8.150 nan 0.000 0.459 82 L N -1.669 119.498 121.223 -0.094 0.000 2.640 82 L HA 0.273 4.613 4.340 0.001 0.000 0.230 82 L C 1.443 178.336 176.870 0.039 0.000 1.123 82 L CA 0.416 55.226 54.840 -0.049 0.000 0.900 82 L CB 0.026 42.043 42.059 -0.069 0.000 1.146 82 L HN 0.508 nan 8.230 nan 0.000 0.484 83 G N 1.405 110.234 108.800 0.049 0.000 2.160 83 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 83 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 83 G C -0.020 174.931 174.900 0.084 0.000 1.022 83 G CA -0.068 45.067 45.100 0.058 0.000 0.741 83 G HN 0.306 nan 8.290 nan 0.000 0.508 84 I N 1.457 122.106 120.570 0.132 0.000 2.433 84 I HA 0.412 4.582 4.170 0.001 0.000 0.292 84 I C 0.638 176.824 176.117 0.115 0.000 1.001 84 I CA -0.744 60.630 61.300 0.124 0.000 1.119 84 I CB 2.098 40.190 38.000 0.153 0.000 1.289 84 I HN 0.253 nan 8.210 nan 0.000 0.438 85 S N 7.344 123.085 115.700 0.068 0.000 2.416 85 S HA 0.461 4.932 4.470 0.001 0.000 0.287 85 S C -2.189 172.392 174.600 -0.031 0.000 1.139 85 S CA -1.079 57.148 58.200 0.046 0.000 1.058 85 S CB 0.297 63.530 63.200 0.054 0.000 0.967 85 S HN 0.387 nan 8.310 nan 0.000 0.495 86 P HA 0.313 nan 4.420 nan 0.000 0.280 86 P C 0.195 177.302 177.300 -0.321 0.000 1.272 86 P CA -0.777 62.193 63.100 -0.217 0.000 0.819 86 P CB 0.807 32.527 31.700 0.034 0.000 1.122 87 F N 0.544 120.076 119.950 -0.697 0.000 2.188 87 F HA 0.079 4.607 4.527 0.002 0.000 0.289 87 F C 0.971 176.499 175.800 -0.453 0.000 1.082 87 F CA 0.828 58.383 58.000 -0.743 0.000 1.282 87 F CB -0.764 37.602 39.000 -1.057 0.000 1.060 87 F HN 0.282 nan 8.300 nan 0.000 0.493 88 H N 0.683 119.700 119.070 -0.088 0.000 2.629 88 H HA 0.140 4.697 4.556 0.001 0.000 0.357 88 H C 1.236 176.481 175.328 -0.139 0.000 1.121 88 H CA 0.037 56.018 56.048 -0.112 0.000 1.406 88 H CB 0.570 30.430 29.762 0.163 0.000 1.456 88 H HN 0.084 nan 8.280 nan 0.000 0.579 89 E N 1.410 121.532 120.200 -0.130 0.000 2.107 89 E HA -0.058 4.293 4.350 0.001 0.000 0.191 89 E C 0.387 176.964 176.600 -0.038 0.000 0.982 89 E CA 1.095 57.405 56.400 -0.149 0.000 0.809 89 E CB 0.178 29.708 29.700 -0.283 0.000 0.756 89 E HN 0.816 nan 8.360 nan 0.000 0.459 90 H N -3.495 115.610 119.070 0.059 0.000 2.876 90 H HA 0.613 5.169 4.556 0.000 0.000 0.284 90 H C -1.454 173.814 175.328 -0.101 0.000 1.445 90 H CA -0.790 55.253 56.048 -0.007 0.000 1.141 90 H CB 0.791 30.540 29.762 -0.022 0.000 1.816 90 H HN -0.061 nan 8.280 nan 0.000 0.511 91 A N 0.985 123.801 122.820 -0.007 0.000 2.331 91 A HA 0.505 4.825 4.320 0.001 0.000 0.320 91 A C -0.591 176.973 177.584 -0.034 0.000 1.138 91 A CA -0.638 51.186 52.037 -0.355 0.000 0.790 91 A CB 1.368 19.811 19.000 -0.928 0.000 1.206 91 A HN 0.608 nan 8.150 nan 0.000 0.470 92 E N 0.864 121.110 120.200 0.077 0.000 2.212 92 E HA 0.571 4.921 4.350 0.001 0.000 0.268 92 E C -1.473 175.186 176.600 0.099 0.000 0.902 92 E CA -0.722 55.723 56.400 0.074 0.000 0.779 92 E CB 2.464 32.221 29.700 0.096 0.000 1.172 92 E HN 0.367 nan 8.360 nan 0.000 0.409 93 V N 3.318 123.290 119.914 0.097 0.000 2.443 93 V HA 0.288 4.408 4.120 0.001 0.000 0.293 93 V C -0.668 175.577 176.094 0.251 0.000 1.021 93 V CA -0.765 61.638 62.300 0.172 0.000 0.848 93 V CB 1.685 33.599 31.823 0.152 0.000 0.998 93 V HN 0.395 nan 8.190 nan 0.000 0.424 94 V N 6.736 126.803 119.914 0.256 0.000 2.409 94 V HA 0.726 4.847 4.120 0.001 0.000 0.291 94 V C -0.510 175.803 176.094 0.364 0.000 1.020 94 V CA -0.495 61.950 62.300 0.241 0.000 0.848 94 V CB 1.223 33.150 31.823 0.174 0.000 0.990 94 V HN 0.811 nan 8.190 nan 0.000 0.430 95 F N 1.290 121.326 119.950 0.143 0.000 2.686 95 F HA 0.793 5.320 4.527 0.001 0.000 0.311 95 F C -0.486 175.395 175.800 0.135 0.000 1.128 95 F CA -0.966 57.110 58.000 0.126 0.000 0.946 95 F CB 1.526 40.590 39.000 0.106 0.000 1.336 95 F HN 0.208 nan 8.300 nan 0.000 0.457 96 T N 1.992 116.650 114.554 0.173 0.000 2.767 96 T HA 0.691 5.041 4.350 0.001 0.000 0.284 96 T C -0.198 174.579 174.700 0.129 0.000 0.973 96 T CA -0.275 61.858 62.100 0.054 0.000 0.996 96 T CB 1.110 70.021 68.868 0.072 0.000 0.927 96 T HN 0.906 nan 8.240 nan 0.000 0.456 97 A N 3.664 126.463 122.820 -0.036 0.000 2.302 97 A HA 0.376 4.696 4.320 0.001 0.000 0.295 97 A C 0.951 178.547 177.584 0.019 0.000 1.235 97 A CA -0.631 51.340 52.037 -0.111 0.000 0.876 97 A CB -0.029 18.613 19.000 -0.596 0.000 1.133 97 A HN 0.859 nan 8.150 nan 0.000 0.533 98 N N 1.436 120.240 118.700 0.175 0.000 2.173 98 N HA -0.030 4.710 4.740 0.001 0.000 0.184 98 N C 0.418 175.979 175.510 0.084 0.000 1.025 98 N CA 1.272 54.395 53.050 0.122 0.000 0.852 98 N CB -0.099 38.476 38.487 0.148 0.000 0.998 98 N HN 0.875 nan 8.380 nan 0.000 0.427 99 D N -1.053 119.426 120.400 0.131 0.000 2.907 99 D HA -0.145 4.496 4.640 0.001 0.000 0.226 99 D C -1.085 175.253 176.300 0.065 0.000 1.141 99 D CA 0.769 54.823 54.000 0.090 0.000 0.779 99 D CB -1.493 39.321 40.800 0.024 0.000 1.095 99 D HN 0.320 nan 8.370 nan 0.000 0.430 100 S N -0.266 115.474 115.700 0.066 0.000 3.315 100 S HA 0.643 5.114 4.470 0.001 0.000 0.195 100 S C 0.743 175.363 174.600 0.034 0.000 1.394 100 S CA 0.206 58.432 58.200 0.043 0.000 0.983 100 S CB 0.891 64.115 63.200 0.040 0.000 1.370 100 S HN 1.298 nan 8.310 nan 0.000 0.491 101 G N 2.399 111.220 108.800 0.035 0.000 2.555 101 G HA2 0.038 3.998 3.960 0.001 0.000 0.686 101 G HA3 0.038 3.998 3.960 0.001 0.000 0.686 101 G C -3.348 171.570 174.900 0.030 0.000 1.275 101 G CA -1.292 43.823 45.100 0.026 0.000 0.871 101 G HN 0.451 nan 8.290 nan 0.000 0.603 102 P HA 0.369 nan 4.420 nan 0.000 0.261 102 P C -0.073 177.228 177.300 0.002 0.000 1.203 102 P CA 0.515 63.630 63.100 0.025 0.000 0.767 102 P CB 0.277 31.987 31.700 0.016 0.000 0.785 103 R N 3.170 123.680 120.500 0.016 0.000 2.548 103 R HA 0.457 4.797 4.340 0.001 0.000 0.280 103 R C -0.357 175.918 176.300 -0.041 0.000 1.061 103 R CA -0.847 55.208 56.100 -0.076 0.000 0.915 103 R CB 2.638 32.840 30.300 -0.164 0.000 1.210 103 R HN 0.388 nan 8.270 nan 0.000 0.442 104 R N 2.001 122.423 120.500 -0.130 0.000 2.514 104 R HA 0.407 4.747 4.340 0.001 0.000 0.301 104 R C -1.166 175.036 176.300 -0.163 0.000 0.962 104 R CA -0.720 55.361 56.100 -0.032 0.000 0.882 104 R CB 1.513 31.801 30.300 -0.020 0.000 1.143 104 R HN 0.449 nan 8.270 nan 0.000 0.452 105 Y N 0.394 120.694 120.300 -0.001 0.000 2.335 105 Y HA 0.312 4.863 4.550 0.001 0.000 0.338 105 Y C 0.102 175.932 175.900 -0.116 0.000 0.977 105 Y CA -0.576 57.492 58.100 -0.053 0.000 1.114 105 Y CB 2.402 40.850 38.460 -0.021 0.000 1.182 105 Y HN 0.411 nan 8.280 nan 0.000 0.463 106 T N 5.384 119.935 114.554 -0.005 0.000 2.791 106 T HA 0.481 4.832 4.350 0.001 0.000 0.288 106 T C -0.522 174.128 174.700 -0.085 0.000 0.999 106 T CA -0.525 61.539 62.100 -0.058 0.000 0.952 106 T CB 0.405 69.236 68.868 -0.061 0.000 0.938 106 T HN 0.261 nan 8.240 nan 0.000 0.444 107 I N 3.422 123.927 120.570 -0.109 0.000 2.312 107 I HA 0.586 4.756 4.170 0.001 0.000 0.290 107 I C 0.409 176.473 176.117 -0.089 0.000 1.008 107 I CA -0.876 60.353 61.300 -0.119 0.000 1.226 107 I CB 0.634 38.553 38.000 -0.134 0.000 1.371 107 I HN 0.651 nan 8.210 nan 0.000 0.468 108 A N 5.612 128.393 122.820 -0.064 0.000 2.337 108 A HA 0.937 5.257 4.320 0.001 0.000 0.329 108 A C -0.467 177.103 177.584 -0.025 0.000 1.146 108 A CA -0.519 51.488 52.037 -0.049 0.000 0.800 108 A CB 1.562 20.541 19.000 -0.036 0.000 1.220 108 A HN 0.802 nan 8.150 nan 0.000 0.472 109 A N 1.300 124.103 122.820 -0.029 0.000 2.393 109 A HA 0.670 4.990 4.320 0.001 0.000 0.306 109 A C -1.425 176.166 177.584 0.011 0.000 1.050 109 A CA -0.417 51.620 52.037 0.001 0.000 0.724 109 A CB 1.228 20.200 19.000 -0.047 0.000 1.248 109 A HN 1.538 nan 8.150 nan 0.000 0.424 110 L N 3.183 124.450 121.223 0.073 0.000 2.305 110 L HA 0.698 5.038 4.340 0.001 0.000 0.284 110 L C -1.198 175.774 176.870 0.171 0.000 1.013 110 L CA -0.312 54.583 54.840 0.092 0.000 0.819 110 L CB 0.875 42.988 42.059 0.090 0.000 1.227 110 L HN 0.611 nan 8.230 nan 0.000 0.417 111 L N 4.237 125.578 121.223 0.196 0.000 2.317 111 L HA 0.723 5.063 4.340 0.001 0.000 0.281 111 L C 0.034 177.254 176.870 0.584 0.000 1.024 111 L CA -0.368 54.702 54.840 0.382 0.000 0.810 111 L CB 1.740 43.992 42.059 0.322 0.000 1.240 111 L HN 0.603 nan 8.230 nan 0.000 0.427 112 S N 1.532 117.533 115.700 0.502 0.000 2.595 112 S HA 0.444 4.915 4.470 0.001 0.000 0.281 112 S C -2.080 172.438 174.600 -0.137 0.000 1.117 112 S CA -0.923 57.400 58.200 0.204 0.000 0.873 112 S CB 2.450 65.729 63.200 0.132 0.000 1.108 112 S HN 0.346 nan 8.310 nan 0.000 0.477 113 P HA -0.067 nan 4.420 nan 0.000 0.216 113 P C 0.038 177.225 177.300 -0.188 0.000 1.153 113 P CA 1.456 64.126 63.100 -0.716 0.000 0.858 113 P CB 0.067 31.485 31.700 -0.470 0.000 0.789 114 Y N -2.011 118.245 120.300 -0.073 0.000 2.660 114 Y HA 0.476 5.026 4.550 0.001 0.000 0.254 114 Y C 0.657 176.640 175.900 0.139 0.000 1.176 114 Y CA -0.131 57.975 58.100 0.009 0.000 1.195 114 Y CB 0.530 38.900 38.460 -0.150 0.000 1.190 114 Y HN -0.168 nan 8.280 nan 0.000 0.535 115 S N 0.134 116.034 115.700 0.333 0.000 2.552 115 S HA 0.658 5.128 4.470 0.001 0.000 0.272 115 S C -1.965 172.779 174.600 0.240 0.000 1.150 115 S CA -0.516 57.819 58.200 0.226 0.000 0.849 115 S CB 0.840 64.100 63.200 0.100 0.000 1.113 115 S HN 0.195 nan 8.310 nan 0.000 0.458 116 Y N -0.455 119.870 120.300 0.042 0.000 2.592 116 Y HA 0.833 5.383 4.550 0.000 0.000 0.334 116 Y C -1.019 174.886 175.900 0.008 0.000 1.136 116 Y CA -0.873 57.242 58.100 0.025 0.000 1.042 116 Y CB 0.959 39.408 38.460 -0.019 0.000 1.325 116 Y HN 0.474 nan 8.280 nan 0.000 0.457 117 S N 1.225 117.051 115.700 0.210 0.000 2.542 117 S HA 0.771 5.241 4.470 0.001 0.000 0.293 117 S C -1.092 173.615 174.600 0.177 0.000 1.089 117 S CA -0.780 57.489 58.200 0.115 0.000 0.961 117 S CB 1.962 65.200 63.200 0.064 0.000 1.062 117 S HN 0.850 nan 8.310 nan 0.000 0.483 118 T N 1.014 115.649 114.554 0.134 0.000 2.916 118 T HA 0.694 5.044 4.350 0.001 0.000 0.298 118 T C -1.099 173.631 174.700 0.050 0.000 1.031 118 T CA -0.292 61.869 62.100 0.101 0.000 0.993 118 T CB 1.738 70.686 68.868 0.133 0.000 1.045 118 T HN 0.576 nan 8.240 nan 0.000 0.454 119 T N 2.004 116.568 114.554 0.017 0.000 2.903 119 T HA 0.795 5.145 4.350 0.001 0.000 0.299 119 T C -1.454 173.227 174.700 -0.032 0.000 1.093 119 T CA -0.346 61.753 62.100 -0.001 0.000 1.002 119 T CB 1.339 70.207 68.868 -0.000 0.000 1.127 119 T HN 0.955 nan 8.240 nan 0.000 0.488 120 A N 2.586 125.382 122.820 -0.040 0.000 2.343 120 A HA 0.766 5.086 4.320 0.001 0.000 0.316 120 A C -1.053 176.499 177.584 -0.053 0.000 1.104 120 A CA -0.555 51.440 52.037 -0.069 0.000 0.768 120 A CB 1.383 20.326 19.000 -0.096 0.000 1.213 120 A HN 0.729 nan 8.150 nan 0.000 0.456 121 V N 3.101 122.977 119.914 -0.063 0.000 2.378 121 V HA 0.422 4.542 4.120 0.001 0.000 0.288 121 V C -0.468 175.565 176.094 -0.103 0.000 1.016 121 V CA -0.497 61.764 62.300 -0.065 0.000 0.840 121 V CB 1.321 33.112 31.823 -0.053 0.000 0.994 121 V HN 0.621 nan 8.190 nan 0.000 0.431 122 V N 4.988 124.823 119.914 -0.133 0.000 2.357 122 V HA 0.671 4.792 4.120 0.001 0.000 0.284 122 V C 0.403 176.390 176.094 -0.179 0.000 1.018 122 V CA -0.185 61.967 62.300 -0.246 0.000 0.841 122 V CB 1.598 33.233 31.823 -0.312 0.000 0.991 122 V HN 1.037 nan 8.190 nan 0.000 0.437 123 T N 0.000 114.452 114.554 -0.169 0.000 3.816 123 T HA 0.000 4.350 4.350 0.001 0.000 0.228 123 T CA 0.000 62.037 62.100 -0.106 0.000 1.349 123 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658