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 1zj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQDIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDERQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIRYARHQ PYSNGKVGLV GYXLGGALAF LVASKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTGSS GYVASAAALA NERTLDFLVP LQS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 L N 0.521 121.768 121.223 0.040 0.000 2.327 2 L HA 0.756 5.097 4.340 0.002 0.000 0.258 2 L C 0.037 176.928 176.870 0.034 0.000 1.024 2 L CA -0.960 53.905 54.840 0.042 0.000 0.825 2 L CB 2.433 44.522 42.059 0.050 0.000 1.386 2 L HN 0.843 nan 8.230 nan 0.000 0.417 3 T N 0.717 115.291 114.554 0.034 0.000 2.779 3 T HA 0.131 4.482 4.350 0.002 0.000 0.296 3 T C -0.108 174.607 174.700 0.026 0.000 0.938 3 T CA -0.309 61.811 62.100 0.033 0.000 1.119 3 T CB 0.116 69.013 68.868 0.048 0.000 0.891 3 T HN 0.411 nan 8.240 nan 0.000 0.526 4 E N 1.635 121.850 120.200 0.023 0.000 2.465 4 E HA 0.271 4.622 4.350 0.002 0.000 0.260 4 E C 1.362 177.970 176.600 0.014 0.000 0.980 4 E CA 0.737 57.147 56.400 0.017 0.000 0.927 4 E CB 0.240 29.950 29.700 0.017 0.000 0.934 4 E HN 0.957 nan 8.360 nan 0.000 0.459 5 G N 3.189 111.991 108.800 0.003 0.000 2.241 5 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 5 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 5 G C 0.287 175.178 174.900 -0.015 0.000 0.998 5 G CA -0.328 44.771 45.100 -0.002 0.000 0.621 5 G HN 0.463 nan 8.290 nan 0.000 0.519 6 I N 1.798 122.355 120.570 -0.021 0.000 2.416 6 I HA 0.554 4.725 4.170 0.002 0.000 0.288 6 I C 0.344 176.371 176.117 -0.150 0.000 1.051 6 I CA 0.256 61.517 61.300 -0.065 0.000 1.375 6 I CB 1.126 39.090 38.000 -0.059 0.000 1.407 6 I HN 0.148 nan 8.210 nan 0.000 0.516 7 S N 7.595 123.165 115.700 -0.216 0.000 2.677 7 S HA 0.658 5.129 4.470 0.002 0.000 0.283 7 S C -0.785 173.554 174.600 -0.435 0.000 1.159 7 S CA -0.552 57.470 58.200 -0.297 0.000 1.001 7 S CB 0.904 63.989 63.200 -0.192 0.000 1.032 7 S HN 0.396 nan 8.310 nan 0.000 0.487 8 I N 4.080 124.214 120.570 -0.726 0.000 2.406 8 I HA 0.405 4.576 4.170 0.002 0.000 0.290 8 I C 0.131 175.733 176.117 -0.859 0.000 0.999 8 I CA -0.594 60.199 61.300 -0.845 0.000 1.124 8 I CB 1.853 39.161 38.000 -1.153 0.000 1.289 8 I HN 0.549 nan 8.210 nan 0.000 0.441 9 Q N 4.561 124.103 119.800 -0.429 0.000 2.243 9 Q HA 0.360 4.702 4.340 0.002 0.000 0.252 9 Q C -0.602 175.326 176.000 -0.120 0.000 0.909 9 Q CA -0.128 55.511 55.803 -0.273 0.000 0.922 9 Q CB 1.701 30.348 28.738 -0.152 0.000 1.215 9 Q HN 0.731 nan 8.270 nan 0.000 0.427 10 S N 1.524 117.210 115.700 -0.023 0.000 2.758 10 S HA 0.167 4.638 4.470 0.002 0.000 0.292 10 S C 0.753 175.348 174.600 -0.008 0.000 1.131 10 S CA -0.395 57.873 58.200 0.113 0.000 0.997 10 S CB 0.200 63.542 63.200 0.237 0.000 1.111 10 S HN 0.688 nan 8.310 nan 0.000 0.552 11 Y N 0.828 121.192 120.300 0.107 0.000 2.228 11 Y HA -0.112 4.439 4.550 0.002 0.000 0.285 11 Y C 1.200 177.137 175.900 0.063 0.000 1.178 11 Y CA 1.797 59.937 58.100 0.066 0.000 1.202 11 Y CB -0.643 37.850 38.460 0.055 0.000 0.974 11 Y HN 0.562 nan 8.280 nan 0.000 0.527 12 D N -1.500 118.664 120.400 -0.393 0.000 2.538 12 D HA 0.254 4.895 4.640 0.002 0.000 0.231 12 D C 1.652 177.879 176.300 -0.121 0.000 1.229 12 D CA 0.061 53.939 54.000 -0.202 0.000 0.828 12 D CB 0.133 40.761 40.800 -0.286 0.000 1.035 12 D HN 0.527 nan 8.370 nan 0.000 0.495 13 G N 0.740 109.482 108.800 -0.097 0.000 2.205 13 G HA2 -0.339 3.622 3.960 0.002 0.000 0.261 13 G HA3 -0.339 3.622 3.960 0.002 0.000 0.261 13 G C 0.205 175.076 174.900 -0.049 0.000 0.980 13 G CA 0.396 45.462 45.100 -0.057 0.000 0.632 13 G HN 0.769 nan 8.290 nan 0.000 0.533 14 H N 1.955 120.947 119.070 -0.130 0.000 2.928 14 H HA 0.505 5.062 4.556 0.002 0.000 0.338 14 H C 0.840 176.167 175.328 -0.002 0.000 1.047 14 H CA 1.237 57.249 56.048 -0.060 0.000 1.435 14 H CB 0.573 30.288 29.762 -0.078 0.000 1.428 14 H HN 0.452 nan 8.280 nan 0.000 0.590 15 T N 3.556 117.716 114.554 -0.657 0.000 2.888 15 T HA 0.586 4.937 4.350 0.002 0.000 0.284 15 T C -0.703 173.648 174.700 -0.582 0.000 1.017 15 T CA -0.820 60.939 62.100 -0.568 0.000 1.022 15 T CB 1.083 69.747 68.868 -0.340 0.000 1.013 15 T HN 0.543 nan 8.240 nan 0.000 0.465 16 F N -0.971 118.756 119.950 -0.371 0.000 2.613 16 F HA 0.850 5.378 4.527 0.001 0.000 0.310 16 F C 0.144 175.870 175.800 -0.124 0.000 1.085 16 F CA -1.408 56.482 58.000 -0.182 0.000 0.945 16 F CB 0.869 39.849 39.000 -0.034 0.000 1.298 16 F HN 0.907 nan 8.300 nan 0.000 0.455 17 G N 0.049 108.910 108.800 0.102 0.000 2.588 17 G HA2 0.738 4.699 3.960 0.002 0.000 0.281 17 G HA3 0.738 4.699 3.960 0.002 0.000 0.281 17 G C -1.400 173.570 174.900 0.117 0.000 1.236 17 G CA -0.353 44.761 45.100 0.024 0.000 0.969 17 G HN 1.389 nan 8.290 nan 0.000 0.504 18 A N -1.252 121.593 122.820 0.042 0.000 2.605 18 A HA 0.561 4.882 4.320 0.002 0.000 0.294 18 A C -1.591 176.024 177.584 0.052 0.000 1.062 18 A CA -0.588 51.491 52.037 0.070 0.000 0.682 18 A CB 1.624 20.647 19.000 0.037 0.000 1.278 18 A HN 1.256 nan 8.150 nan 0.000 0.410 19 L N 1.796 123.056 121.223 0.062 0.000 2.264 19 L HA 0.695 5.036 4.340 0.002 0.000 0.289 19 L C -0.928 175.982 176.870 0.066 0.000 1.044 19 L CA -0.087 54.784 54.840 0.051 0.000 0.807 19 L CB 1.169 43.249 42.059 0.035 0.000 1.192 19 L HN 0.472 nan 8.230 nan 0.000 0.425 20 V N 4.359 124.316 119.914 0.073 0.000 2.555 20 V HA 0.763 4.884 4.120 0.002 0.000 0.302 20 V C 0.422 176.538 176.094 0.036 0.000 1.038 20 V CA -0.406 61.953 62.300 0.098 0.000 0.887 20 V CB 1.604 33.537 31.823 0.184 0.000 0.991 20 V HN 0.886 nan 8.190 nan 0.000 0.434 21 G N 2.341 111.136 108.800 -0.009 0.000 2.605 21 G HA2 0.533 4.494 3.960 0.002 0.000 0.304 21 G HA3 0.533 4.494 3.960 0.002 0.000 0.304 21 G C -0.067 174.698 174.900 -0.225 0.000 1.333 21 G CA -0.319 44.735 45.100 -0.076 0.000 0.973 21 G HN 0.833 nan 8.290 nan 0.000 0.507 22 S N 3.658 119.177 115.700 -0.301 0.000 2.579 22 S HA 0.521 4.992 4.470 0.002 0.000 0.275 22 S C -1.934 172.440 174.600 -0.377 0.000 1.345 22 S CA -0.945 56.902 58.200 -0.588 0.000 1.031 22 S CB 1.553 64.532 63.200 -0.369 0.000 0.892 22 S HN 0.515 nan 8.310 nan 0.000 0.529 23 P HA 0.281 nan 4.420 nan 0.000 0.276 23 P C 0.590 177.812 177.300 -0.129 0.000 1.244 23 P CA -0.445 62.535 63.100 -0.200 0.000 0.801 23 P CB 0.922 32.528 31.700 -0.157 0.000 1.006 24 A N 2.588 125.350 122.820 -0.097 0.000 1.933 24 A HA -0.111 4.210 4.320 0.002 0.000 0.218 24 A C 1.128 178.677 177.584 -0.057 0.000 1.175 24 A CA 1.492 53.488 52.037 -0.069 0.000 0.628 24 A CB -0.459 18.505 19.000 -0.061 0.000 0.814 24 A HN 0.568 nan 8.150 nan 0.000 0.444 25 K N -0.910 119.453 120.400 -0.062 0.000 2.482 25 K HA 0.602 4.923 4.320 0.002 0.000 0.251 25 K C -1.414 175.165 176.600 -0.035 0.000 0.936 25 K CA -0.267 55.993 56.287 -0.045 0.000 0.791 25 K CB 2.059 34.530 32.500 -0.048 0.000 1.213 25 K HN 0.235 nan 8.250 nan 0.000 0.428 26 A N 3.910 126.726 122.820 -0.007 0.000 2.325 26 A HA 0.682 5.003 4.320 0.002 0.000 0.333 26 A C -2.311 175.277 177.584 0.007 0.000 1.155 26 A CA -1.240 50.811 52.037 0.024 0.000 0.814 26 A CB 0.403 19.447 19.000 0.072 0.000 1.206 26 A HN 0.561 nan 8.150 nan 0.000 0.482 27 P HA 0.627 nan 4.420 nan 0.000 0.277 27 P C -0.720 176.582 177.300 0.003 0.000 1.240 27 P CA -0.093 63.019 63.100 0.021 0.000 0.798 27 P CB 1.611 33.314 31.700 0.005 0.000 0.979 28 A N 2.724 125.563 122.820 0.032 0.000 2.572 28 A HA 0.728 5.049 4.320 0.002 0.000 0.295 28 A C -2.914 174.699 177.584 0.047 0.000 1.072 28 A CA -1.639 50.394 52.037 -0.007 0.000 0.691 28 A CB 1.466 20.440 19.000 -0.045 0.000 1.291 28 A HN 0.397 nan 8.150 nan 0.000 0.404 29 P HA 0.387 nan 4.420 nan 0.000 0.274 29 P C -0.645 176.769 177.300 0.190 0.000 1.237 29 P CA -0.068 63.100 63.100 0.113 0.000 0.793 29 P CB 0.924 32.715 31.700 0.152 0.000 0.977 30 V N 3.211 123.217 119.914 0.154 0.000 2.459 30 V HA 0.322 4.443 4.120 0.002 0.000 0.295 30 V C 0.326 176.484 176.094 0.107 0.000 1.029 30 V CA -0.666 61.731 62.300 0.163 0.000 0.874 30 V CB 1.544 33.470 31.823 0.171 0.000 0.985 30 V HN 0.353 nan 8.190 nan 0.000 0.438 31 I N 4.901 125.517 120.570 0.076 0.000 2.339 31 I HA 0.356 4.527 4.170 0.002 0.000 0.290 31 I C 0.047 176.191 176.117 0.045 0.000 0.994 31 I CA -0.581 60.718 61.300 -0.001 0.000 1.191 31 I CB 1.586 39.499 38.000 -0.145 0.000 1.343 31 I HN 0.253 nan 8.210 nan 0.000 0.458 32 V N 7.749 127.700 119.914 0.060 0.000 2.488 32 V HA 0.296 4.418 4.120 0.002 0.000 0.277 32 V C 0.453 176.588 176.094 0.068 0.000 1.046 32 V CA -0.326 62.026 62.300 0.088 0.000 0.986 32 V CB 1.383 33.269 31.823 0.104 0.000 0.989 32 V HN 0.422 nan 8.190 nan 0.000 0.475 33 I N 4.387 125.002 120.570 0.075 0.000 2.321 33 I HA 0.543 4.714 4.170 0.002 0.000 0.291 33 I C 0.519 176.683 176.117 0.078 0.000 0.998 33 I CA -0.271 61.080 61.300 0.084 0.000 1.227 33 I CB 1.524 39.575 38.000 0.084 0.000 1.368 33 I HN 0.655 nan 8.210 nan 0.000 0.466 34 A N 6.955 129.824 122.820 0.080 0.000 2.260 34 A HA 0.420 4.741 4.320 0.002 0.000 0.312 34 A C 0.135 177.750 177.584 0.052 0.000 1.321 34 A CA -0.624 51.442 52.037 0.050 0.000 0.928 34 A CB 0.193 19.224 19.000 0.051 0.000 1.158 34 A HN 0.789 nan 8.150 nan 0.000 0.542 35 Q N 2.094 121.881 119.800 -0.023 0.000 2.540 35 Q HA 0.131 4.473 4.340 0.002 0.000 0.256 35 Q C -0.366 175.559 176.000 -0.125 0.000 1.084 35 Q CA -0.051 55.712 55.803 -0.066 0.000 0.956 35 Q CB 0.543 29.167 28.738 -0.189 0.000 1.303 35 Q HN 0.630 nan 8.270 nan 0.000 0.509 36 D N 0.343 120.695 120.400 -0.080 0.000 2.496 36 D HA 0.105 4.746 4.640 0.002 0.000 0.283 36 D C 1.018 177.059 176.300 -0.432 0.000 1.214 36 D CA -0.604 53.292 54.000 -0.174 0.000 1.089 36 D CB 0.457 41.285 40.800 0.047 0.000 1.141 36 D HN 0.708 nan 8.370 nan 0.000 0.580 37 I N -1.779 118.403 120.570 -0.647 0.000 3.444 37 I HA 0.070 4.241 4.170 0.002 0.000 0.287 37 I C 0.570 176.322 176.117 -0.608 0.000 1.302 37 I CA 0.498 61.361 61.300 -0.729 0.000 1.368 37 I CB -0.416 37.016 38.000 -0.946 0.000 1.048 37 I HN 0.002 nan 8.210 nan 0.000 0.487 38 F N 2.232 122.149 119.950 -0.056 0.000 2.695 38 F HA 0.546 5.074 4.527 0.001 0.000 0.303 38 F C 1.627 177.481 175.800 0.090 0.000 1.091 38 F CA 0.300 58.329 58.000 0.049 0.000 1.300 38 F CB -0.238 38.758 39.000 -0.006 0.000 1.071 38 F HN 0.306 nan 8.300 nan 0.000 0.578 39 G N 0.253 109.080 108.800 0.045 0.000 2.632 39 G HA2 -0.200 3.762 3.960 0.002 0.000 0.224 39 G HA3 -0.200 3.762 3.960 0.002 0.000 0.224 39 G C -0.737 174.182 174.900 0.033 0.000 1.341 39 G CA -0.636 44.472 45.100 0.013 0.000 0.880 39 G HN -0.016 nan 8.290 nan 0.000 0.566 40 V N 3.006 122.954 119.914 0.056 0.000 2.267 40 V HA 0.431 4.552 4.120 0.002 0.000 0.254 40 V C 0.653 176.781 176.094 0.057 0.000 1.144 40 V CA 0.235 62.560 62.300 0.042 0.000 0.992 40 V CB -0.312 31.537 31.823 0.044 0.000 1.199 40 V HN 1.023 nan 8.190 nan 0.000 0.493 41 N N 4.187 122.922 118.700 0.058 0.000 3.124 41 N HA 0.535 5.276 4.740 0.002 0.000 0.350 41 N C 1.210 176.734 175.510 0.023 0.000 1.411 41 N CA -0.157 52.927 53.050 0.057 0.000 0.729 41 N CB 0.974 39.516 38.487 0.091 0.000 1.379 41 N HN 0.183 nan 8.380 nan 0.000 0.599 42 A N -0.486 122.344 122.820 0.017 0.000 1.933 42 A HA -0.062 4.259 4.320 0.002 0.000 0.218 42 A C 1.911 179.495 177.584 0.001 0.000 1.175 42 A CA 1.267 53.303 52.037 -0.001 0.000 0.628 42 A CB -1.188 17.806 19.000 -0.010 0.000 0.814 42 A HN 0.561 nan 8.150 nan 0.000 0.444 43 F N 0.153 120.015 119.950 -0.145 0.000 2.186 43 F HA -0.127 4.401 4.527 0.002 0.000 0.299 43 F C 2.205 177.885 175.800 -0.200 0.000 1.090 43 F CA 1.580 59.457 58.000 -0.206 0.000 1.307 43 F CB -0.182 38.659 39.000 -0.265 0.000 1.019 43 F HN 0.082 nan 8.300 nan 0.000 0.489 44 M N -0.050 119.423 119.600 -0.211 0.000 2.159 44 M HA -0.173 4.308 4.480 0.002 0.000 0.263 44 M C 2.361 178.536 176.300 -0.209 0.000 1.063 44 M CA 1.432 56.574 55.300 -0.264 0.000 1.110 44 M CB -1.335 31.211 32.600 -0.090 0.000 1.374 44 M HN 0.206 nan 8.290 nan 0.000 0.411 45 R N 0.575 120.997 120.500 -0.131 0.000 2.092 45 R HA -0.166 4.175 4.340 0.002 0.000 0.231 45 R C 2.083 178.318 176.300 -0.108 0.000 1.119 45 R CA 1.638 57.688 56.100 -0.085 0.000 0.970 45 R CB -0.150 30.123 30.300 -0.045 0.000 0.864 45 R HN 0.465 nan 8.270 nan 0.000 0.440 46 E N -0.620 119.477 120.200 -0.171 0.000 2.110 46 E HA -0.158 4.193 4.350 0.002 0.000 0.193 46 E C 1.281 177.771 176.600 -0.183 0.000 0.988 46 E CA 1.735 58.031 56.400 -0.173 0.000 0.804 46 E CB 0.076 29.651 29.700 -0.209 0.000 0.745 46 E HN 0.315 nan 8.360 nan 0.000 0.458 47 T N 0.339 114.675 114.554 -0.363 0.000 2.777 47 T HA -0.096 4.255 4.350 0.002 0.000 0.266 47 T C 1.916 176.654 174.700 0.064 0.000 1.040 47 T CA 1.102 63.104 62.100 -0.164 0.000 1.141 47 T CB -0.119 68.487 68.868 -0.437 0.000 0.868 47 T HN 0.023 nan 8.240 nan 0.000 0.444 48 V N 1.287 121.185 119.914 -0.026 0.000 2.287 48 V HA -0.191 3.930 4.120 0.002 0.000 0.248 48 V C 2.718 178.829 176.094 0.028 0.000 1.053 48 V CA 2.067 64.369 62.300 0.003 0.000 1.027 48 V CB -0.811 31.004 31.823 -0.013 0.000 0.646 48 V HN 0.486 nan 8.190 nan 0.000 0.447 49 S N -1.431 114.289 115.700 0.033 0.000 2.368 49 S HA -0.271 4.200 4.470 0.002 0.000 0.225 49 S C 1.652 176.328 174.600 0.127 0.000 1.030 49 S CA 2.027 60.259 58.200 0.052 0.000 0.999 49 S CB -0.497 62.725 63.200 0.036 0.000 0.844 49 S HN 0.733 nan 8.310 nan 0.000 0.459 50 W N 2.041 123.307 121.300 -0.056 0.000 2.333 50 W HA -0.096 4.565 4.660 0.002 0.000 0.316 50 W C 1.732 178.270 176.519 0.031 0.000 1.215 50 W CA 1.499 58.831 57.345 -0.022 0.000 1.278 50 W CB -0.847 28.581 29.460 -0.054 0.000 1.154 50 W HN 0.313 nan 8.180 nan 0.000 0.486 51 L N -0.104 121.030 121.223 -0.149 0.000 2.141 51 L HA -0.213 4.128 4.340 0.002 0.000 0.209 51 L C 2.331 179.186 176.870 -0.024 0.000 1.094 51 L CA 1.095 55.763 54.840 -0.286 0.000 0.763 51 L CB -1.170 40.733 42.059 -0.259 0.000 0.908 51 L HN -0.139 nan 8.230 nan 0.000 0.437 52 V N -0.322 119.586 119.914 -0.011 0.000 2.407 52 V HA -0.272 3.849 4.120 0.002 0.000 0.248 52 V C 1.877 177.954 176.094 -0.027 0.000 1.055 52 V CA 1.782 64.071 62.300 -0.019 0.000 1.049 52 V CB -0.473 31.331 31.823 -0.032 0.000 0.662 52 V HN 0.428 nan 8.190 nan 0.000 0.455 53 D N -0.554 119.845 120.400 -0.002 0.000 2.312 53 D HA -0.079 4.562 4.640 0.002 0.000 0.211 53 D C 1.930 178.223 176.300 -0.011 0.000 0.964 53 D CA 0.692 54.699 54.000 0.013 0.000 0.877 53 D CB -0.058 40.787 40.800 0.075 0.000 0.924 53 D HN 0.421 nan 8.370 nan 0.000 0.515 54 Q N -0.591 119.178 119.800 -0.052 0.000 2.204 54 Q HA 0.270 4.611 4.340 0.002 0.000 0.209 54 Q C 0.992 176.896 176.000 -0.161 0.000 0.861 54 Q CA 0.123 55.889 55.803 -0.061 0.000 0.971 54 Q CB 1.156 29.825 28.738 -0.116 0.000 1.095 54 Q HN 0.283 nan 8.270 nan 0.000 0.486 55 G N 0.367 109.046 108.800 -0.201 0.000 2.157 55 G HA2 -0.270 3.691 3.960 0.002 0.000 0.239 55 G HA3 -0.270 3.691 3.960 0.002 0.000 0.239 55 G C -0.278 174.292 174.900 -0.551 0.000 0.982 55 G CA -0.153 44.727 45.100 -0.367 0.000 0.650 55 G HN 0.306 nan 8.290 nan 0.000 0.527 56 Y N 0.309 120.535 120.300 -0.123 0.000 2.602 56 Y HA 0.753 5.304 4.550 0.002 0.000 0.330 56 Y C 0.725 176.556 175.900 -0.114 0.000 1.114 56 Y CA -0.263 57.773 58.100 -0.107 0.000 1.182 56 Y CB 1.567 39.948 38.460 -0.131 0.000 1.305 56 Y HN 0.395 nan 8.280 nan 0.000 0.502 57 A N 0.742 123.614 122.820 0.087 0.000 2.269 57 A HA 0.922 5.244 4.320 0.002 0.000 0.319 57 A C -1.013 176.602 177.584 0.051 0.000 1.110 57 A CA -0.173 51.839 52.037 -0.041 0.000 0.847 57 A CB 0.533 19.474 19.000 -0.099 0.000 1.161 57 A HN 0.898 nan 8.150 nan 0.000 0.497 58 A N -0.011 122.818 122.820 0.016 0.000 2.520 58 A HA 0.636 4.957 4.320 0.002 0.000 0.298 58 A C -1.439 176.203 177.584 0.096 0.000 1.051 58 A CA -0.361 51.710 52.037 0.056 0.000 0.690 58 A CB 1.447 20.459 19.000 0.019 0.000 1.281 58 A HN 1.306 nan 8.150 nan 0.000 0.402 59 V N 0.889 120.880 119.914 0.128 0.000 2.483 59 V HA 0.438 4.560 4.120 0.002 0.000 0.297 59 V C -0.611 175.554 176.094 0.118 0.000 1.027 59 V CA -0.570 61.828 62.300 0.164 0.000 0.855 59 V CB 1.382 33.362 31.823 0.263 0.000 0.995 59 V HN 1.078 nan 8.190 nan 0.000 0.424 60 C N 9.112 128.468 119.300 0.093 0.000 2.250 60 C HA 0.580 5.041 4.460 0.002 0.000 0.319 60 C C -2.243 172.799 174.990 0.086 0.000 1.124 60 C CA -1.947 57.114 59.018 0.071 0.000 1.527 60 C CB 0.492 28.254 27.740 0.036 0.000 2.001 60 C HN 0.732 nan 8.230 nan 0.000 0.435 61 P HA 0.130 nan 4.420 nan 0.000 0.275 61 P C -0.683 176.661 177.300 0.074 0.000 1.227 61 P CA 0.241 63.439 63.100 0.164 0.000 0.781 61 P CB 0.837 32.662 31.700 0.208 0.000 0.906 62 D N 2.738 123.230 120.400 0.154 0.000 2.455 62 D HA 0.053 4.695 4.640 0.002 0.000 0.234 62 D C 1.204 177.526 176.300 0.038 0.000 1.224 62 D CA 0.029 54.097 54.000 0.113 0.000 0.999 62 D CB -0.589 40.328 40.800 0.195 0.000 1.072 62 D HN 0.226 nan 8.370 nan 0.000 0.514 63 L N 2.460 123.657 121.223 -0.043 0.000 2.456 63 L HA -0.125 4.216 4.340 0.002 0.000 0.224 63 L C 0.995 178.045 176.870 0.301 0.000 1.148 63 L CA 0.506 55.359 54.840 0.022 0.000 0.825 63 L CB -0.313 41.781 42.059 0.058 0.000 0.937 63 L HN 0.418 nan 8.230 nan 0.000 0.450 64 Y N -0.076 120.325 120.300 0.169 0.000 2.471 64 Y HA 0.184 4.736 4.550 0.002 0.000 0.286 64 Y C 2.235 178.228 175.900 0.154 0.000 1.188 64 Y CA -0.407 57.803 58.100 0.184 0.000 1.286 64 Y CB -0.736 37.798 38.460 0.124 0.000 1.072 64 Y HN 0.067 nan 8.280 nan 0.000 0.517 65 A N 0.025 123.043 122.820 0.329 0.000 2.067 65 A HA -0.155 4.166 4.320 0.002 0.000 0.219 65 A C 2.306 180.058 177.584 0.280 0.000 1.158 65 A CA 1.016 53.252 52.037 0.332 0.000 0.661 65 A CB -0.312 18.955 19.000 0.446 0.000 0.801 65 A HN 0.370 nan 8.150 nan 0.000 0.452 66 R N -0.975 119.569 120.500 0.074 0.000 2.189 66 R HA -0.059 4.282 4.340 0.002 0.000 0.218 66 R C 1.906 178.193 176.300 -0.022 0.000 1.074 66 R CA 1.469 57.471 56.100 -0.164 0.000 0.991 66 R CB -0.085 30.026 30.300 -0.316 0.000 0.883 66 R HN 0.682 nan 8.270 nan 0.000 0.457 67 Q N -1.300 118.532 119.800 0.054 0.000 2.471 67 Q HA 0.271 4.613 4.340 0.002 0.000 0.241 67 Q C -0.183 175.833 176.000 0.026 0.000 0.886 67 Q CA 0.411 56.229 55.803 0.025 0.000 0.953 67 Q CB 1.346 30.084 28.738 -0.000 0.000 1.108 67 Q HN 0.172 nan 8.270 nan 0.000 0.575 68 A N 1.494 124.351 122.820 0.062 0.000 2.770 68 A HA 0.369 4.690 4.320 0.002 0.000 0.295 68 A C -2.810 174.842 177.584 0.114 0.000 1.256 68 A CA -0.939 51.132 52.037 0.056 0.000 0.870 68 A CB 0.326 19.322 19.000 -0.006 0.000 1.451 68 A HN -0.115 nan 8.150 nan 0.000 0.505 69 P HA 0.266 nan 4.420 nan 0.000 0.263 69 P C 1.274 178.651 177.300 0.128 0.000 1.175 69 P CA 2.523 65.714 63.100 0.150 0.000 0.761 69 P CB 0.679 32.454 31.700 0.126 0.000 0.794 70 G N 1.550 110.436 108.800 0.143 0.000 2.162 70 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 70 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 70 G C 0.337 175.313 174.900 0.126 0.000 0.976 70 G CA 0.080 45.251 45.100 0.118 0.000 0.655 70 G HN 0.591 nan 8.290 nan 0.000 0.533 71 T N 1.084 115.738 114.554 0.166 0.000 2.867 71 T HA 0.490 4.842 4.350 0.002 0.000 0.297 71 T C 0.497 175.316 174.700 0.197 0.000 0.989 71 T CA 1.187 63.395 62.100 0.179 0.000 1.159 71 T CB 1.167 70.172 68.868 0.230 0.000 0.928 71 T HN 1.609 nan 8.240 nan 0.000 0.538 72 A N 4.907 127.822 122.820 0.157 0.000 2.768 72 A HA 0.557 4.879 4.320 0.002 0.000 0.299 72 A C -0.464 177.203 177.584 0.139 0.000 1.171 72 A CA -0.695 51.428 52.037 0.144 0.000 0.759 72 A CB 0.437 19.496 19.000 0.098 0.000 1.267 72 A HN 0.772 nan 8.150 nan 0.000 0.421 73 L N 1.322 122.667 121.223 0.203 0.000 2.334 73 L HA 0.403 4.744 4.340 0.002 0.000 0.277 73 L C -0.025 176.918 176.870 0.122 0.000 1.075 73 L CA -0.814 54.149 54.840 0.205 0.000 0.804 73 L CB 1.324 43.583 42.059 0.334 0.000 1.174 73 L HN 0.630 nan 8.230 nan 0.000 0.438 74 D N 4.739 125.170 120.400 0.051 0.000 2.336 74 D HA 0.122 4.763 4.640 0.002 0.000 0.249 74 D C -1.525 174.692 176.300 -0.138 0.000 1.213 74 D CA -2.115 51.853 54.000 -0.053 0.000 0.870 74 D CB 1.348 42.134 40.800 -0.024 0.000 1.076 74 D HN 0.217 nan 8.370 nan 0.000 0.483 75 P HA -0.123 nan 4.420 nan 0.000 0.228 75 P C 0.620 177.777 177.300 -0.239 0.000 1.151 75 P CA 0.718 63.453 63.100 -0.607 0.000 0.770 75 P CB 0.499 31.500 31.700 -1.165 0.000 0.786 76 Q N -0.536 119.172 119.800 -0.154 0.000 2.392 76 Q HA 0.064 4.405 4.340 0.002 0.000 0.203 76 Q C 0.615 176.599 176.000 -0.027 0.000 0.917 76 Q CA 0.543 56.301 55.803 -0.076 0.000 0.939 76 Q CB -0.014 28.680 28.738 -0.074 0.000 1.063 76 Q HN 0.399 nan 8.270 nan 0.000 0.516 77 D N 0.855 121.247 120.400 -0.013 0.000 2.329 77 D HA 0.067 4.708 4.640 0.002 0.000 0.232 77 D C 0.292 176.622 176.300 0.050 0.000 1.088 77 D CA -0.038 53.972 54.000 0.018 0.000 0.835 77 D CB 1.222 42.035 40.800 0.021 0.000 1.078 77 D HN 0.009 nan 8.370 nan 0.000 0.495 78 E N 2.819 123.046 120.200 0.046 0.000 2.085 78 E HA -0.226 4.125 4.350 0.002 0.000 0.194 78 E C 2.069 178.716 176.600 0.078 0.000 0.994 78 E CA 1.076 57.512 56.400 0.061 0.000 0.801 78 E CB 0.185 29.905 29.700 0.033 0.000 0.743 78 E HN 0.548 nan 8.360 nan 0.000 0.453 79 R N 0.968 121.505 120.500 0.061 0.000 2.092 79 R HA -0.135 4.206 4.340 0.002 0.000 0.231 79 R C 1.905 178.261 176.300 0.093 0.000 1.119 79 R CA 1.210 57.349 56.100 0.066 0.000 0.970 79 R CB -0.541 29.786 30.300 0.046 0.000 0.864 79 R HN 0.289 nan 8.270 nan 0.000 0.440 80 Q N 0.659 120.520 119.800 0.102 0.000 2.167 80 Q HA 0.007 4.348 4.340 0.002 0.000 0.202 80 Q C 2.259 178.387 176.000 0.213 0.000 0.970 80 Q CA 1.122 57.006 55.803 0.136 0.000 0.855 80 Q CB -0.031 28.780 28.738 0.122 0.000 0.911 80 Q HN 0.401 nan 8.270 nan 0.000 0.438 81 R N 0.753 121.399 120.500 0.244 0.000 2.096 81 R HA -0.133 4.208 4.340 0.002 0.000 0.235 81 R C 1.953 178.467 176.300 0.357 0.000 1.127 81 R CA 1.267 57.587 56.100 0.367 0.000 0.968 81 R CB -0.085 30.424 30.300 0.348 0.000 0.861 81 R HN 0.344 nan 8.270 nan 0.000 0.440 82 E N 0.410 120.765 120.200 0.259 0.000 2.150 82 E HA -0.238 4.113 4.350 0.002 0.000 0.193 82 E C 2.009 178.723 176.600 0.190 0.000 0.985 82 E CA 0.968 57.506 56.400 0.230 0.000 0.814 82 E CB 0.039 29.804 29.700 0.109 0.000 0.752 82 E HN 0.156 nan 8.360 nan 0.000 0.466 83 Q N 0.946 120.829 119.800 0.139 0.000 2.119 83 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 83 Q C 1.916 177.956 176.000 0.066 0.000 0.972 83 Q CA 1.723 57.576 55.803 0.084 0.000 0.847 83 Q CB -0.275 28.502 28.738 0.066 0.000 0.903 83 Q HN 0.234 nan 8.270 nan 0.000 0.433 84 A N -0.618 122.253 122.820 0.084 0.000 1.877 84 A HA -0.183 4.138 4.320 0.002 0.000 0.216 84 A C 1.884 179.466 177.584 -0.004 0.000 1.186 84 A CA 1.552 53.555 52.037 -0.057 0.000 0.620 84 A CB -1.097 17.692 19.000 -0.351 0.000 0.822 84 A HN 0.546 nan 8.150 nan 0.000 0.443 85 Y N 0.037 120.391 120.300 0.090 0.000 2.224 85 Y HA -0.203 4.348 4.550 0.001 0.000 0.289 85 Y C 2.442 178.398 175.900 0.093 0.000 1.146 85 Y CA 1.959 60.163 58.100 0.173 0.000 1.182 85 Y CB -0.176 38.352 38.460 0.114 0.000 0.983 85 Y HN 0.351 nan 8.280 nan 0.000 0.524 86 K N 0.409 120.926 120.400 0.194 0.000 2.057 86 K HA -0.162 4.159 4.320 0.002 0.000 0.207 86 K C 1.853 178.483 176.600 0.050 0.000 1.049 86 K CA 1.345 57.681 56.287 0.082 0.000 0.931 86 K CB -0.353 32.173 32.500 0.044 0.000 0.714 86 K HN 0.303 nan 8.250 nan 0.000 0.440 87 L N -0.259 120.965 121.223 0.003 0.000 2.093 87 L HA -0.160 4.181 4.340 0.002 0.000 0.208 87 L C 2.392 179.358 176.870 0.160 0.000 1.085 87 L CA 0.889 55.661 54.840 -0.113 0.000 0.755 87 L CB -0.485 41.203 42.059 -0.617 0.000 0.904 87 L HN 0.434 nan 8.230 nan 0.000 0.435 88 W N 1.326 122.644 121.300 0.030 0.000 2.381 88 W HA -0.210 4.451 4.660 0.001 0.000 0.301 88 W C 2.566 179.169 176.519 0.141 0.000 1.205 88 W CA 1.490 58.887 57.345 0.088 0.000 1.285 88 W CB -0.456 28.980 29.460 -0.040 0.000 1.133 88 W HN 0.141 nan 8.180 nan 0.000 0.521 89 Q N 1.004 120.799 119.800 -0.008 0.000 2.170 89 Q HA -0.080 4.262 4.340 0.002 0.000 0.203 89 Q C 1.919 177.911 176.000 -0.013 0.000 0.976 89 Q CA 2.547 58.250 55.803 -0.167 0.000 0.858 89 Q CB -0.828 27.829 28.738 -0.135 0.000 0.907 89 Q HN 0.216 nan 8.270 nan 0.000 0.433 90 A N -0.982 121.882 122.820 0.074 0.000 2.275 90 A HA 0.178 4.499 4.320 0.002 0.000 0.212 90 A C 0.119 177.805 177.584 0.169 0.000 1.201 90 A CA -0.524 51.562 52.037 0.081 0.000 0.843 90 A CB -0.496 18.531 19.000 0.044 0.000 0.873 90 A HN 0.391 nan 8.150 nan 0.000 0.492 91 F N 1.175 121.192 119.950 0.111 0.000 2.484 91 F HA 0.309 4.837 4.527 0.001 0.000 0.360 91 F C 0.147 176.023 175.800 0.126 0.000 1.101 91 F CA -0.909 57.196 58.000 0.175 0.000 1.251 91 F CB 0.635 39.835 39.000 0.334 0.000 1.132 91 F HN 0.103 nan 8.300 nan 0.000 0.570 92 D N 7.230 127.321 120.400 -0.514 0.000 2.441 92 D HA 0.070 4.712 4.640 0.002 0.000 0.221 92 D C 1.091 177.073 176.300 -0.531 0.000 1.156 92 D CA -0.182 53.586 54.000 -0.388 0.000 0.896 92 D CB 0.630 41.255 40.800 -0.292 0.000 1.028 92 D HN 0.522 nan 8.370 nan 0.000 0.509 93 M N 2.459 121.994 119.600 -0.108 0.000 2.108 93 M HA -0.169 4.312 4.480 0.002 0.000 0.261 93 M C 1.815 178.131 176.300 0.026 0.000 1.066 93 M CA 1.287 56.645 55.300 0.097 0.000 1.107 93 M CB -0.752 31.979 32.600 0.217 0.000 1.356 93 M HN 0.501 nan 8.290 nan 0.000 0.406 94 E N 0.501 120.690 120.200 -0.019 0.000 2.150 94 E HA -0.090 4.261 4.350 0.002 0.000 0.193 94 E C 1.914 178.481 176.600 -0.055 0.000 0.985 94 E CA 1.578 57.962 56.400 -0.026 0.000 0.814 94 E CB -0.823 28.854 29.700 -0.038 0.000 0.752 94 E HN 0.448 nan 8.360 nan 0.000 0.466 95 A N 1.674 124.452 122.820 -0.070 0.000 1.968 95 A HA 0.120 4.442 4.320 0.002 0.000 0.217 95 A C 2.497 180.096 177.584 0.025 0.000 1.169 95 A CA 1.345 53.409 52.037 0.045 0.000 0.638 95 A CB -0.986 18.011 19.000 -0.005 0.000 0.812 95 A HN 0.391 nan 8.150 nan 0.000 0.446 96 G N -0.388 108.344 108.800 -0.113 0.000 2.402 96 G HA2 -0.093 3.868 3.960 0.002 0.000 0.216 96 G HA3 -0.093 3.868 3.960 0.002 0.000 0.216 96 G C 1.479 176.463 174.900 0.139 0.000 1.162 96 G CA 1.196 46.336 45.100 0.067 0.000 0.777 96 G HN 0.281 nan 8.290 nan 0.000 0.539 97 V N 1.556 121.550 119.914 0.134 0.000 2.343 97 V HA -0.081 4.040 4.120 0.002 0.000 0.247 97 V C 3.121 179.322 176.094 0.179 0.000 1.051 97 V CA 2.034 64.436 62.300 0.169 0.000 1.036 97 V CB -0.983 30.927 31.823 0.145 0.000 0.654 97 V HN 0.436 nan 8.190 nan 0.000 0.451 98 G N -0.476 108.394 108.800 0.115 0.000 2.418 98 G HA2 -0.236 3.726 3.960 0.002 0.000 0.217 98 G HA3 -0.236 3.726 3.960 0.002 0.000 0.217 98 G C 1.235 176.314 174.900 0.298 0.000 1.158 98 G CA 0.976 46.160 45.100 0.138 0.000 0.771 98 G HN 0.497 nan 8.290 nan 0.000 0.545 99 D N 0.436 120.982 120.400 0.243 0.000 2.144 99 D HA -0.038 4.603 4.640 0.002 0.000 0.200 99 D C 2.618 178.964 176.300 0.076 0.000 0.978 99 D CA 0.380 54.425 54.000 0.074 0.000 0.833 99 D CB -0.238 40.360 40.800 -0.336 0.000 0.961 99 D HN 0.281 nan 8.370 nan 0.000 0.470 100 L N 0.737 122.007 121.223 0.078 0.000 2.083 100 L HA -0.136 4.205 4.340 0.002 0.000 0.209 100 L C 2.444 179.387 176.870 0.123 0.000 1.083 100 L CA 1.024 55.933 54.840 0.115 0.000 0.752 100 L CB -0.291 41.852 42.059 0.141 0.000 0.899 100 L HN 0.054 nan 8.230 nan 0.000 0.433 101 E N 0.465 120.699 120.200 0.056 0.000 2.085 101 E HA -0.280 4.071 4.350 0.002 0.000 0.194 101 E C 2.181 178.734 176.600 -0.077 0.000 0.994 101 E CA 1.375 57.637 56.400 -0.230 0.000 0.801 101 E CB 0.008 29.352 29.700 -0.594 0.000 0.743 101 E HN 0.479 nan 8.360 nan 0.000 0.453 102 A N 1.068 123.946 122.820 0.095 0.000 1.930 102 A HA -0.041 4.280 4.320 0.002 0.000 0.217 102 A C 2.366 180.080 177.584 0.216 0.000 1.175 102 A CA 1.678 53.820 52.037 0.174 0.000 0.627 102 A CB -0.635 18.546 19.000 0.301 0.000 0.815 102 A HN 0.414 nan 8.150 nan 0.000 0.443 103 A N -0.163 122.836 122.820 0.299 0.000 1.930 103 A HA -0.023 4.298 4.320 0.002 0.000 0.217 103 A C 2.080 179.797 177.584 0.222 0.000 1.175 103 A CA 1.386 53.595 52.037 0.287 0.000 0.627 103 A CB -0.550 18.636 19.000 0.310 0.000 0.815 103 A HN 0.492 nan 8.150 nan 0.000 0.443 104 I N -0.954 119.697 120.570 0.135 0.000 2.179 104 I HA -0.246 3.925 4.170 0.002 0.000 0.242 104 I C 2.691 178.811 176.117 0.005 0.000 1.088 104 I CA 1.685 63.028 61.300 0.071 0.000 1.357 104 I CB -0.290 37.743 38.000 0.054 0.000 1.051 104 I HN 0.374 nan 8.210 nan 0.000 0.409 105 R N 0.293 120.791 120.500 -0.004 0.000 2.081 105 R HA -0.264 4.077 4.340 0.002 0.000 0.235 105 R C 2.569 178.839 176.300 -0.050 0.000 1.131 105 R CA 1.864 57.924 56.100 -0.067 0.000 0.960 105 R CB -0.553 29.757 30.300 0.017 0.000 0.856 105 R HN 0.358 nan 8.270 nan 0.000 0.436 106 Y N 0.647 120.928 120.300 -0.032 0.000 2.128 106 Y HA -0.214 4.338 4.550 0.002 0.000 0.284 106 Y C 2.130 178.001 175.900 -0.048 0.000 1.154 106 Y CA 1.839 59.933 58.100 -0.010 0.000 1.149 106 Y CB -0.483 37.978 38.460 0.002 0.000 0.976 106 Y HN 0.201 nan 8.280 nan 0.000 0.505 107 A N 1.040 123.885 122.820 0.042 0.000 1.933 107 A HA -0.198 4.123 4.320 0.002 0.000 0.218 107 A C 2.237 179.714 177.584 -0.180 0.000 1.175 107 A CA 1.784 53.798 52.037 -0.038 0.000 0.628 107 A CB -0.603 18.454 19.000 0.095 0.000 0.814 107 A HN 0.603 nan 8.150 nan 0.000 0.444 108 R N -1.196 119.140 120.500 -0.273 0.000 2.148 108 R HA -0.087 4.254 4.340 0.002 0.000 0.227 108 R C 0.872 176.961 176.300 -0.351 0.000 1.103 108 R CA 1.493 57.381 56.100 -0.354 0.000 0.983 108 R CB -0.413 29.573 30.300 -0.524 0.000 0.874 108 R HN 0.776 nan 8.270 nan 0.000 0.451 109 H N -0.290 118.659 119.070 -0.202 0.000 2.542 109 H HA 0.171 4.728 4.556 0.002 0.000 0.283 109 H C 0.146 175.256 175.328 -0.363 0.000 1.059 109 H CA -0.657 55.249 56.048 -0.237 0.000 1.162 109 H CB 0.520 30.171 29.762 -0.186 0.000 1.539 109 H HN -0.067 nan 8.280 nan 0.000 0.543 110 Q N 1.477 121.018 119.800 -0.432 0.000 2.354 110 Q HA 0.048 4.389 4.340 0.002 0.000 0.244 110 Q C -1.326 174.330 176.000 -0.574 0.000 0.969 110 Q CA -2.362 53.023 55.803 -0.696 0.000 0.885 110 Q CB 0.749 28.753 28.738 -1.223 0.000 1.241 110 Q HN 0.236 nan 8.270 nan 0.000 0.461 111 P HA -0.149 nan 4.420 nan 0.000 0.222 111 P C 0.562 177.762 177.300 -0.167 0.000 1.147 111 P CA 1.440 64.387 63.100 -0.254 0.000 0.790 111 P CB 0.004 31.616 31.700 -0.147 0.000 0.780 112 Y N -1.618 118.655 120.300 -0.046 0.000 2.482 112 Y HA 0.398 4.949 4.550 0.002 0.000 0.270 112 Y C 1.174 177.051 175.900 -0.039 0.000 1.152 112 Y CA -1.170 56.907 58.100 -0.037 0.000 1.292 112 Y CB -1.245 37.196 38.460 -0.030 0.000 1.070 112 Y HN -0.203 nan 8.280 nan 0.000 0.528 113 S N 2.538 118.195 115.700 -0.072 0.000 2.549 113 S HA 0.032 4.503 4.470 0.002 0.000 0.279 113 S C 1.185 175.781 174.600 -0.006 0.000 1.321 113 S CA -0.222 57.971 58.200 -0.012 0.000 1.054 113 S CB 0.172 63.303 63.200 -0.115 0.000 0.899 113 S HN 0.682 nan 8.310 nan 0.000 0.497 114 N N 3.735 122.441 118.700 0.011 0.000 2.398 114 N HA 0.146 4.887 4.740 0.002 0.000 0.188 114 N C 1.184 176.683 175.510 -0.017 0.000 1.122 114 N CA 0.939 53.986 53.050 -0.005 0.000 0.866 114 N CB -0.262 38.221 38.487 -0.008 0.000 0.970 114 N HN 0.981 nan 8.380 nan 0.000 0.462 115 G N -0.490 108.294 108.800 -0.027 0.000 2.234 115 G HA2 -0.234 3.728 3.960 0.002 0.000 0.235 115 G HA3 -0.234 3.728 3.960 0.002 0.000 0.235 115 G C -0.227 174.646 174.900 -0.045 0.000 0.997 115 G CA -0.009 45.067 45.100 -0.040 0.000 0.623 115 G HN 0.357 nan 8.290 nan 0.000 0.514 116 K N 0.615 120.999 120.400 -0.027 0.000 2.143 116 K HA 0.706 5.027 4.320 0.002 0.000 0.272 116 K C -0.334 176.262 176.600 -0.008 0.000 1.001 116 K CA -0.441 55.831 56.287 -0.025 0.000 0.915 116 K CB 2.462 34.953 32.500 -0.014 0.000 1.047 116 K HN 0.210 nan 8.250 nan 0.000 0.458 117 V N 1.180 121.081 119.914 -0.021 0.000 2.638 117 V HA 0.555 4.676 4.120 0.002 0.000 0.306 117 V C 0.328 176.421 176.094 -0.000 0.000 1.052 117 V CA -0.931 61.369 62.300 0.001 0.000 0.885 117 V CB 2.046 33.864 31.823 -0.007 0.000 0.999 117 V HN 0.924 nan 8.190 nan 0.000 0.424 118 G N 2.626 111.431 108.800 0.007 0.000 2.644 118 G HA2 0.817 4.779 3.960 0.002 0.000 0.307 118 G HA3 0.817 4.779 3.960 0.002 0.000 0.307 118 G C -1.734 173.171 174.900 0.008 0.000 1.250 118 G CA -0.740 44.356 45.100 -0.006 0.000 0.996 118 G HN 0.717 nan 8.290 nan 0.000 0.489 119 L N 0.244 121.477 121.223 0.017 0.000 2.436 119 L HA 0.757 5.098 4.340 0.002 0.000 0.268 119 L C -1.251 175.619 176.870 -0.000 0.000 0.974 119 L CA -0.736 54.119 54.840 0.026 0.000 0.826 119 L CB 2.286 44.380 42.059 0.058 0.000 1.291 119 L HN 0.341 nan 8.230 nan 0.000 0.406 120 V N 3.718 123.631 119.914 -0.002 0.000 2.531 120 V HA 0.855 4.976 4.120 0.002 0.000 0.301 120 V C 0.189 176.246 176.094 -0.061 0.000 1.034 120 V CA -0.266 62.012 62.300 -0.036 0.000 0.865 120 V CB 1.609 33.446 31.823 0.023 0.000 0.995 120 V HN 0.880 nan 8.190 nan 0.000 0.424 121 G N 2.671 111.373 108.800 -0.164 0.000 2.571 121 G HA2 0.724 4.685 3.960 0.002 0.000 0.304 121 G HA3 0.724 4.685 3.960 0.002 0.000 0.304 121 G C -1.876 172.820 174.900 -0.341 0.000 1.314 121 G CA -0.401 44.629 45.100 -0.117 0.000 0.975 121 G HN 0.408 nan 8.290 nan 0.000 0.485 125 G N -0.138 108.601 108.800 -0.102 0.000 2.484 125 G HA2 0.046 4.007 3.960 0.002 0.000 0.218 125 G HA3 0.046 4.007 3.960 0.002 0.000 0.218 125 G C 1.273 176.197 174.900 0.039 0.000 1.130 125 G CA 0.705 45.795 45.100 -0.017 0.000 0.784 125 G HN 0.601 nan 8.290 nan 0.000 0.543 126 G N 0.872 109.691 108.800 0.031 0.000 2.421 126 G HA2 0.145 4.106 3.960 0.002 0.000 0.217 126 G HA3 0.145 4.106 3.960 0.002 0.000 0.217 126 G C 1.933 176.979 174.900 0.243 0.000 1.143 126 G CA 1.294 46.457 45.100 0.105 0.000 0.784 126 G HN 0.538 nan 8.290 nan 0.000 0.541 127 A N 0.615 123.533 122.820 0.164 0.000 1.897 127 A HA 0.181 4.502 4.320 0.002 0.000 0.215 127 A C 2.378 180.112 177.584 0.249 0.000 1.181 127 A CA 0.949 53.102 52.037 0.194 0.000 0.620 127 A CB -0.357 18.737 19.000 0.156 0.000 0.821 127 A HN 0.327 nan 8.150 nan 0.000 0.443 128 L N -0.631 120.709 121.223 0.196 0.000 2.083 128 L HA -0.188 4.153 4.340 0.002 0.000 0.209 128 L C 3.073 180.067 176.870 0.207 0.000 1.083 128 L CA 0.987 55.946 54.840 0.197 0.000 0.752 128 L CB -0.507 41.652 42.059 0.166 0.000 0.899 128 L HN 0.430 nan 8.230 nan 0.000 0.433 129 A N -0.224 122.733 122.820 0.229 0.000 1.940 129 A HA -0.283 4.039 4.320 0.002 0.000 0.219 129 A C 2.171 179.975 177.584 0.367 0.000 1.176 129 A CA 1.697 53.880 52.037 0.243 0.000 0.631 129 A CB -0.813 18.301 19.000 0.190 0.000 0.814 129 A HN 0.422 nan 8.150 nan 0.000 0.446 130 F N 0.434 120.583 119.950 0.332 0.000 2.146 130 F HA -0.071 4.457 4.527 0.002 0.000 0.298 130 F C 1.884 177.728 175.800 0.074 0.000 1.096 130 F CA 1.490 59.614 58.000 0.207 0.000 1.275 130 F CB -0.257 38.672 39.000 -0.119 0.000 1.008 130 F HN 0.137 nan 8.300 nan 0.000 0.480 131 L N -0.755 120.513 121.223 0.074 0.000 2.017 131 L HA -0.223 4.118 4.340 0.002 0.000 0.208 131 L C 2.410 179.190 176.870 -0.150 0.000 1.073 131 L CA 1.089 55.891 54.840 -0.062 0.000 0.745 131 L CB -0.979 41.127 42.059 0.079 0.000 0.894 131 L HN -0.015 nan 8.230 nan 0.000 0.432 132 V N 0.185 120.078 119.914 -0.036 0.000 2.332 132 V HA -0.311 3.810 4.120 0.002 0.000 0.248 132 V C 2.758 178.737 176.094 -0.192 0.000 1.055 132 V CA 1.823 64.079 62.300 -0.074 0.000 1.038 132 V CB -0.846 31.048 31.823 0.119 0.000 0.651 132 V HN 0.496 nan 8.190 nan 0.000 0.450 133 A N 0.581 123.322 122.820 -0.132 0.000 1.933 133 A HA -0.213 4.108 4.320 0.002 0.000 0.218 133 A C 2.521 179.930 177.584 -0.291 0.000 1.175 133 A CA 2.196 54.146 52.037 -0.144 0.000 0.628 133 A CB -0.708 18.256 19.000 -0.060 0.000 0.814 133 A HN 0.706 nan 8.150 nan 0.000 0.444 134 S N -0.870 114.559 115.700 -0.452 0.000 2.447 134 S HA -0.064 4.407 4.470 0.002 0.000 0.233 134 S C 1.606 176.003 174.600 -0.337 0.000 1.006 134 S CA 1.191 59.131 58.200 -0.434 0.000 0.957 134 S CB -0.088 62.812 63.200 -0.500 0.000 0.773 134 S HN 0.434 nan 8.310 nan 0.000 0.507 135 K N 0.745 120.884 120.400 -0.434 0.000 2.356 135 K HA 0.260 4.581 4.320 0.002 0.000 0.195 135 K C 1.413 177.717 176.600 -0.493 0.000 1.037 135 K CA 0.688 56.629 56.287 -0.577 0.000 1.014 135 K CB -0.599 31.213 32.500 -1.147 0.000 0.815 135 K HN 0.586 nan 8.250 nan 0.000 0.507 136 G N 1.801 110.403 108.800 -0.329 0.000 2.182 136 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 136 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 136 G C 0.303 175.234 174.900 0.051 0.000 1.042 136 G CA 0.256 45.344 45.100 -0.020 0.000 0.775 136 G HN 0.194 nan 8.290 nan 0.000 0.501 137 Y N -0.715 119.605 120.300 0.033 0.000 2.516 137 Y HA 0.310 4.862 4.550 0.002 0.000 0.291 137 Y C 1.847 177.729 175.900 -0.031 0.000 1.131 137 Y CA 0.379 58.482 58.100 0.004 0.000 1.281 137 Y CB -0.259 38.212 38.460 0.019 0.000 1.013 137 Y HN 0.671 nan 8.280 nan 0.000 0.554 138 V N -4.039 115.941 119.914 0.110 0.000 3.074 138 V HA 0.419 4.540 4.120 0.002 0.000 0.314 138 V C 0.587 176.633 176.094 -0.079 0.000 1.117 138 V CA -1.060 61.254 62.300 0.023 0.000 1.014 138 V CB 2.079 33.937 31.823 0.058 0.000 1.057 138 V HN -0.137 nan 8.190 nan 0.000 0.438 139 D N 0.603 120.942 120.400 -0.101 0.000 2.149 139 D HA 0.042 4.683 4.640 0.002 0.000 0.201 139 D C 0.545 176.811 176.300 -0.056 0.000 0.972 139 D CA 1.406 55.320 54.000 -0.143 0.000 0.835 139 D CB 0.292 41.021 40.800 -0.117 0.000 0.966 139 D HN 0.507 nan 8.370 nan 0.000 0.476 140 R N -0.531 119.954 120.500 -0.024 0.000 2.626 140 R HA 0.673 5.015 4.340 0.002 0.000 0.274 140 R C -1.281 175.087 176.300 0.113 0.000 1.031 140 R CA -0.556 55.553 56.100 0.016 0.000 0.898 140 R CB 2.635 32.835 30.300 -0.166 0.000 1.222 140 R HN -0.072 nan 8.270 nan 0.000 0.455 141 A N 1.928 124.870 122.820 0.203 0.000 2.401 141 A HA 0.790 5.111 4.320 0.002 0.000 0.310 141 A C -1.053 176.475 177.584 -0.093 0.000 1.075 141 A CA -0.647 51.432 52.037 0.069 0.000 0.746 141 A CB 1.949 20.980 19.000 0.051 0.000 1.277 141 A HN 0.321 nan 8.150 nan 0.000 0.425 142 V N 0.692 120.467 119.914 -0.232 0.000 2.686 142 V HA 0.757 4.878 4.120 0.002 0.000 0.306 142 V C 0.370 176.161 176.094 -0.504 0.000 1.065 142 V CA -0.130 61.853 62.300 -0.528 0.000 0.894 142 V CB 2.175 33.836 31.823 -0.271 0.000 1.004 142 V HN 1.341 nan 8.190 nan 0.000 0.424 143 G N 2.541 110.853 108.800 -0.813 0.000 2.557 143 G HA2 0.608 4.569 3.960 0.002 0.000 0.310 143 G HA3 0.608 4.569 3.960 0.002 0.000 0.310 143 G C -1.584 173.146 174.900 -0.283 0.000 1.328 143 G CA -0.349 44.565 45.100 -0.310 0.000 0.945 143 G HN 0.441 nan 8.290 nan 0.000 0.494 144 Y N 2.163 122.132 120.300 -0.552 0.000 2.327 144 Y HA 0.285 4.836 4.550 0.002 0.000 0.336 144 Y C 0.567 175.897 175.900 -0.950 0.000 1.035 144 Y CA -0.827 56.753 58.100 -0.866 0.000 1.165 144 Y CB 0.642 38.227 38.460 -1.457 0.000 1.181 144 Y HN 0.744 nan 8.280 nan 0.000 0.494 145 Y N 0.001 120.333 120.300 0.052 0.000 2.958 145 Y HA -0.248 4.303 4.550 0.002 0.000 0.212 145 Y C 0.767 176.697 175.900 0.050 0.000 1.168 145 Y CA -0.350 57.778 58.100 0.046 0.000 0.896 145 Y CB -2.078 36.405 38.460 0.038 0.000 1.183 145 Y HN 0.741 nan 8.280 nan 0.000 0.476 146 G N 0.375 109.256 108.800 0.136 0.000 2.272 146 G HA2 0.281 4.242 3.960 0.002 0.000 0.247 146 G HA3 0.281 4.242 3.960 0.002 0.000 0.247 146 G C -0.095 174.857 174.900 0.087 0.000 1.272 146 G CA -0.052 45.116 45.100 0.113 0.000 0.921 146 G HN 0.889 nan 8.290 nan 0.000 0.495 147 V N 3.882 123.845 119.914 0.082 0.000 2.508 147 V HA 0.540 4.661 4.120 0.002 0.000 0.281 147 V C 1.338 177.513 176.094 0.135 0.000 1.041 147 V CA 1.272 63.639 62.300 0.112 0.000 1.016 147 V CB 0.619 32.511 31.823 0.115 0.000 0.984 147 V HN 2.027 nan 8.190 nan 0.000 0.478 148 G N 4.813 113.681 108.800 0.113 0.000 2.143 148 G HA2 -0.251 3.710 3.960 0.002 0.000 0.249 148 G HA3 -0.251 3.710 3.960 0.002 0.000 0.249 148 G C 0.543 175.453 174.900 0.016 0.000 0.981 148 G CA 0.499 45.653 45.100 0.091 0.000 0.665 148 G HN 0.797 nan 8.290 nan 0.000 0.528 149 L N 0.566 121.753 121.223 -0.060 0.000 2.083 149 L HA -0.082 4.259 4.340 0.002 0.000 0.209 149 L C 3.003 179.740 176.870 -0.222 0.000 1.083 149 L CA 2.183 56.883 54.840 -0.234 0.000 0.752 149 L CB -0.464 41.368 42.059 -0.379 0.000 0.899 149 L HN 0.712 nan 8.230 nan 0.000 0.433 150 E N 0.641 120.767 120.200 -0.123 0.000 2.160 150 E HA -0.316 4.036 4.350 0.002 0.000 0.195 150 E C 2.004 178.579 176.600 -0.042 0.000 0.991 150 E CA 1.359 57.709 56.400 -0.082 0.000 0.810 150 E CB -0.322 29.359 29.700 -0.032 0.000 0.742 150 E HN 0.430 nan 8.360 nan 0.000 0.466 151 K N 0.028 120.418 120.400 -0.016 0.000 2.366 151 K HA -0.054 4.267 4.320 0.002 0.000 0.198 151 K C 1.246 177.867 176.600 0.035 0.000 1.044 151 K CA 0.573 56.871 56.287 0.018 0.000 0.973 151 K CB 0.328 32.850 32.500 0.037 0.000 0.767 151 K HN 0.082 nan 8.250 nan 0.000 0.475 152 Q N 0.342 120.155 119.800 0.021 0.000 2.204 152 Q HA 0.097 4.438 4.340 0.002 0.000 0.209 152 Q C 1.461 177.555 176.000 0.157 0.000 0.861 152 Q CA -0.010 55.864 55.803 0.119 0.000 0.971 152 Q CB 0.467 29.342 28.738 0.227 0.000 1.095 152 Q HN 0.327 nan 8.270 nan 0.000 0.486 153 L N 1.646 122.902 121.223 0.055 0.000 2.127 153 L HA -0.234 4.107 4.340 0.002 0.000 0.211 153 L C 2.086 179.042 176.870 0.142 0.000 1.089 153 L CA 1.296 56.194 54.840 0.096 0.000 0.757 153 L CB -0.494 41.600 42.059 0.057 0.000 0.899 153 L HN 0.387 nan 8.230 nan 0.000 0.434 154 N N 0.676 119.442 118.700 0.110 0.000 2.348 154 N HA -0.240 4.501 4.740 0.002 0.000 0.185 154 N C 1.287 176.851 175.510 0.090 0.000 1.019 154 N CA 1.172 54.272 53.050 0.085 0.000 0.880 154 N CB -0.281 38.242 38.487 0.060 0.000 0.965 154 N HN 0.418 nan 8.380 nan 0.000 0.437 155 K N 0.413 120.901 120.400 0.146 0.000 2.487 155 K HA 0.130 4.451 4.320 0.002 0.000 0.192 155 K C 1.736 178.363 176.600 0.046 0.000 1.027 155 K CA -0.080 56.253 56.287 0.077 0.000 1.054 155 K CB 0.307 32.837 32.500 0.050 0.000 0.824 155 K HN -0.032 nan 8.250 nan 0.000 0.510 156 V N 2.029 122.040 119.914 0.161 0.000 2.324 156 V HA -0.204 3.917 4.120 0.002 0.000 0.250 156 V C -1.047 175.033 176.094 -0.023 0.000 1.060 156 V CA 1.908 64.266 62.300 0.096 0.000 1.042 156 V CB -0.914 30.977 31.823 0.113 0.000 0.650 156 V HN 0.242 nan 8.190 nan 0.000 0.450 157 P HA -0.075 nan 4.420 nan 0.000 0.230 157 P C 1.275 178.530 177.300 -0.075 0.000 1.158 157 P CA 0.916 63.993 63.100 -0.039 0.000 0.769 157 P CB -0.039 31.649 31.700 -0.020 0.000 0.807 158 E N -0.839 119.300 120.200 -0.102 0.000 2.358 158 E HA 0.008 4.360 4.350 0.002 0.000 0.195 158 E C 0.186 176.681 176.600 -0.175 0.000 1.010 158 E CA 0.127 56.448 56.400 -0.133 0.000 0.856 158 E CB -0.012 29.599 29.700 -0.148 0.000 0.795 158 E HN 0.042 nan 8.360 nan 0.000 0.504 159 V N 2.800 122.595 119.914 -0.198 0.000 2.446 159 V HA -0.026 4.095 4.120 0.002 0.000 0.276 159 V C 0.936 176.917 176.094 -0.188 0.000 1.030 159 V CA 0.563 62.739 62.300 -0.207 0.000 1.033 159 V CB 0.815 32.511 31.823 -0.213 0.000 0.993 159 V HN 0.118 nan 8.190 nan 0.000 0.477 160 K N 3.363 123.612 120.400 -0.251 0.000 2.374 160 K HA 0.291 4.612 4.320 0.002 0.000 0.202 160 K C 0.280 176.423 176.600 -0.760 0.000 1.040 160 K CA 0.124 56.161 56.287 -0.417 0.000 1.085 160 K CB 0.420 32.668 32.500 -0.420 0.000 0.873 160 K HN 0.683 nan 8.250 nan 0.000 0.539 161 H N 0.064 119.111 119.070 -0.037 0.000 2.894 161 H HA 0.369 4.927 4.556 0.002 0.000 0.368 161 H C -2.556 172.781 175.328 0.015 0.000 1.181 161 H CA -2.293 53.743 56.048 -0.019 0.000 1.146 161 H CB 1.498 31.245 29.762 -0.024 0.000 1.839 161 H HN -0.280 nan 8.280 nan 0.000 0.557 162 P HA 0.262 nan 4.420 nan 0.000 0.268 162 P C -1.129 176.386 177.300 0.359 0.000 1.205 162 P CA 0.037 63.262 63.100 0.209 0.000 0.771 162 P CB 0.609 32.359 31.700 0.083 0.000 0.858 163 A N 3.076 126.108 122.820 0.353 0.000 2.427 163 A HA 0.645 4.967 4.320 0.002 0.000 0.298 163 A C -1.680 175.807 177.584 -0.161 0.000 1.036 163 A CA -0.541 51.587 52.037 0.152 0.000 0.701 163 A CB 0.924 20.081 19.000 0.261 0.000 1.250 163 A HN 0.510 nan 8.150 nan 0.000 0.412 164 L N 1.916 122.637 121.223 -0.837 0.000 2.346 164 L HA 0.956 5.297 4.340 0.002 0.000 0.276 164 L C -1.841 174.245 176.870 -1.307 0.000 1.006 164 L CA -0.517 53.710 54.840 -1.021 0.000 0.817 164 L CB 1.084 42.148 42.059 -1.658 0.000 1.272 164 L HN 0.529 nan 8.230 nan 0.000 0.421 165 F N 3.277 122.981 119.950 -0.409 0.000 2.547 165 F HA 0.495 5.023 4.527 0.002 0.000 0.316 165 F C -0.301 175.217 175.800 -0.469 0.000 1.121 165 F CA -0.561 57.219 58.000 -0.367 0.000 0.911 165 F CB 1.641 40.615 39.000 -0.044 0.000 1.179 165 F HN 0.407 nan 8.300 nan 0.000 0.443 166 H N 5.035 124.028 119.070 -0.128 0.000 2.556 166 H HA 0.453 5.010 4.556 0.002 0.000 0.310 166 H C -0.540 174.833 175.328 0.074 0.000 1.057 166 H CA -0.494 55.580 56.048 0.043 0.000 1.264 166 H CB 1.317 30.931 29.762 -0.246 0.000 1.404 166 H HN 0.371 nan 8.280 nan 0.000 0.462 167 M N 2.033 121.695 119.600 0.104 0.000 2.294 167 M HA 0.277 4.758 4.480 0.002 0.000 0.335 167 M C 0.900 177.316 176.300 0.195 0.000 1.079 167 M CA -0.820 54.379 55.300 -0.168 0.000 0.982 167 M CB 1.648 33.506 32.600 -1.236 0.000 1.651 167 M HN 0.583 nan 8.290 nan 0.000 0.437 168 G N 1.155 110.169 108.800 0.358 0.000 2.355 168 G HA2 0.437 4.398 3.960 0.002 0.000 0.276 168 G HA3 0.437 4.398 3.960 0.002 0.000 0.276 168 G C 0.809 175.928 174.900 0.365 0.000 1.198 168 G CA -0.406 44.946 45.100 0.420 0.000 0.876 168 G HN 0.980 nan 8.290 nan 0.000 0.478 169 G N 1.331 110.366 108.800 0.393 0.000 2.572 169 G HA2 0.041 4.002 3.960 0.002 0.000 0.216 169 G HA3 0.041 4.002 3.960 0.002 0.000 0.216 169 G C 0.758 175.799 174.900 0.235 0.000 1.133 169 G CA 0.123 45.467 45.100 0.407 0.000 0.791 169 G HN 0.610 nan 8.290 nan 0.000 0.538 170 Q N 0.865 120.767 119.800 0.171 0.000 2.222 170 Q HA 0.303 4.644 4.340 0.002 0.000 0.252 170 Q C -1.120 174.959 176.000 0.132 0.000 0.926 170 Q CA -0.930 54.939 55.803 0.110 0.000 0.899 170 Q CB 1.537 30.301 28.738 0.042 0.000 1.250 170 Q HN 0.064 nan 8.270 nan 0.000 0.441 171 D N 0.546 121.026 120.400 0.132 0.000 2.362 171 D HA 0.074 4.715 4.640 0.002 0.000 0.242 171 D C 0.129 176.539 176.300 0.184 0.000 1.132 171 D CA 0.467 54.569 54.000 0.170 0.000 0.907 171 D CB 0.919 41.807 40.800 0.148 0.000 1.195 171 D HN 0.563 nan 8.370 nan 0.000 0.429 172 H N 0.086 119.197 119.070 0.067 0.000 5.222 172 H HA 0.197 4.754 4.556 0.002 0.000 0.087 172 H C 0.580 176.004 175.328 0.161 0.000 1.302 172 H CA 0.131 56.113 56.048 -0.109 0.000 0.468 172 H CB -0.370 29.060 29.762 -0.555 0.000 1.605 172 H HN 0.259 nan 8.280 nan 0.000 0.105 173 F N 0.334 120.376 119.950 0.153 0.000 2.315 173 F HA 0.334 4.862 4.527 0.002 0.000 0.284 173 F C 0.854 176.812 175.800 0.263 0.000 1.049 173 F CA 0.205 58.308 58.000 0.171 0.000 1.323 173 F CB -0.321 38.795 39.000 0.194 0.000 1.113 173 F HN -0.039 nan 8.300 nan 0.000 0.544 174 V N 2.877 123.083 119.914 0.486 0.000 2.546 174 V HA 0.230 4.351 4.120 0.002 0.000 0.284 174 V C -2.016 174.251 176.094 0.288 0.000 1.050 174 V CA -1.702 60.746 62.300 0.247 0.000 0.981 174 V CB 0.925 32.721 31.823 -0.045 0.000 0.990 174 V HN -0.080 nan 8.190 nan 0.000 0.474 175 P HA 0.248 nan 4.420 nan 0.000 0.272 175 P C -0.534 176.888 177.300 0.202 0.000 1.230 175 P CA -0.122 63.096 63.100 0.196 0.000 0.788 175 P CB 0.508 32.295 31.700 0.145 0.000 0.949 176 A N 2.945 125.886 122.820 0.200 0.000 2.386 176 A HA 0.473 4.795 4.320 0.002 0.000 0.248 176 A C -1.892 175.808 177.584 0.193 0.000 1.082 176 A CA -0.921 51.249 52.037 0.222 0.000 0.789 176 A CB -1.088 18.061 19.000 0.249 0.000 1.025 176 A HN 0.442 nan 8.150 nan 0.000 0.490 177 P HA 0.184 nan 4.420 nan 0.000 0.276 177 P C -0.137 177.271 177.300 0.181 0.000 1.261 177 P CA -0.393 62.810 63.100 0.172 0.000 0.800 177 P CB 0.743 32.528 31.700 0.142 0.000 1.066 178 S N 0.142 115.892 115.700 0.084 0.000 2.488 178 S HA 0.038 4.509 4.470 0.002 0.000 0.278 178 S C 1.477 176.038 174.600 -0.064 0.000 1.259 178 S CA -0.401 57.799 58.200 0.000 0.000 1.061 178 S CB -0.350 62.837 63.200 -0.022 0.000 0.910 178 S HN 0.449 nan 8.310 nan 0.000 0.491 179 R N 3.078 123.388 120.500 -0.318 0.000 2.091 179 R HA -0.168 4.173 4.340 0.002 0.000 0.238 179 R C 1.887 177.930 176.300 -0.429 0.000 1.136 179 R CA 2.237 57.846 56.100 -0.818 0.000 0.959 179 R CB -0.265 29.361 30.300 -1.122 0.000 0.856 179 R HN 0.764 nan 8.270 nan 0.000 0.437 180 Q N 0.364 120.006 119.800 -0.263 0.000 2.002 180 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 180 Q C 2.062 178.003 176.000 -0.099 0.000 0.988 180 Q CA 1.400 57.106 55.803 -0.160 0.000 0.843 180 Q CB -0.447 28.223 28.738 -0.114 0.000 0.908 180 Q HN 0.203 nan 8.270 nan 0.000 0.420 181 L N -0.052 121.127 121.223 -0.072 0.000 2.017 181 L HA -0.149 4.192 4.340 0.002 0.000 0.208 181 L C 2.115 178.959 176.870 -0.043 0.000 1.073 181 L CA 1.450 56.266 54.840 -0.040 0.000 0.745 181 L CB -0.622 41.421 42.059 -0.027 0.000 0.894 181 L HN 0.304 nan 8.230 nan 0.000 0.432 182 I N -1.110 119.422 120.570 -0.064 0.000 2.202 182 I HA -0.256 3.915 4.170 0.002 0.000 0.242 182 I C 2.347 178.383 176.117 -0.135 0.000 1.091 182 I CA 1.471 62.666 61.300 -0.176 0.000 1.368 182 I CB -1.518 36.410 38.000 -0.121 0.000 1.058 182 I HN 0.276 nan 8.210 nan 0.000 0.410 183 T N 0.808 115.344 114.554 -0.029 0.000 2.684 183 T HA -0.196 4.156 4.350 0.002 0.000 0.267 183 T C 1.803 176.528 174.700 0.042 0.000 1.036 183 T CA 1.540 63.650 62.100 0.017 0.000 1.148 183 T CB -0.238 68.593 68.868 -0.063 0.000 0.863 183 T HN 0.406 nan 8.240 nan 0.000 0.436 184 E N 0.420 120.628 120.200 0.013 0.000 2.051 184 E HA -0.064 4.287 4.350 0.002 0.000 0.192 184 E C 2.590 179.238 176.600 0.080 0.000 0.991 184 E CA 0.960 57.380 56.400 0.033 0.000 0.799 184 E CB -0.450 29.255 29.700 0.009 0.000 0.748 184 E HN 0.527 nan 8.360 nan 0.000 0.449 185 G N 0.863 109.722 108.800 0.098 0.000 2.433 185 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 185 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 185 G C 1.227 176.303 174.900 0.293 0.000 1.186 185 G CA 0.537 45.737 45.100 0.167 0.000 0.779 185 G HN 0.109 nan 8.290 nan 0.000 0.543 186 F N 1.962 121.923 119.950 0.017 0.000 2.293 186 F HA 0.077 4.605 4.527 0.002 0.000 0.300 186 F C 2.840 178.667 175.800 0.044 0.000 1.086 186 F CA 0.307 58.329 58.000 0.037 0.000 1.375 186 F CB -0.867 38.153 39.000 0.033 0.000 1.045 186 F HN 0.183 nan 8.300 nan 0.000 0.516 187 G N -0.605 108.333 108.800 0.231 0.000 2.479 187 G HA2 -0.140 3.821 3.960 0.002 0.000 0.220 187 G HA3 -0.140 3.821 3.960 0.002 0.000 0.220 187 G C 1.824 176.777 174.900 0.089 0.000 1.115 187 G CA 0.734 45.914 45.100 0.132 0.000 0.757 187 G HN 0.431 nan 8.290 nan 0.000 0.560 188 A N -0.308 122.565 122.820 0.087 0.000 2.167 188 A HA 0.129 4.450 4.320 0.002 0.000 0.214 188 A C 1.169 178.775 177.584 0.036 0.000 1.151 188 A CA 0.569 52.638 52.037 0.054 0.000 0.735 188 A CB -0.036 18.994 19.000 0.051 0.000 0.802 188 A HN 0.314 nan 8.150 nan 0.000 0.467 189 N N -0.426 118.296 118.700 0.036 0.000 2.540 189 N HA 0.252 4.993 4.740 0.002 0.000 0.275 189 N C -2.404 173.117 175.510 0.018 0.000 1.053 189 N CA -2.031 51.023 53.050 0.007 0.000 0.876 189 N CB 1.818 40.288 38.487 -0.027 0.000 1.284 189 N HN -0.079 nan 8.380 nan 0.000 0.518 190 P HA -0.070 nan 4.420 nan 0.000 0.228 190 P C 1.214 178.540 177.300 0.044 0.000 1.151 190 P CA 0.594 63.716 63.100 0.038 0.000 0.770 190 P CB 0.625 32.343 31.700 0.031 0.000 0.786 191 L N -1.433 119.803 121.223 0.023 0.000 2.376 191 L HA 0.019 4.360 4.340 0.002 0.000 0.219 191 L C 1.369 178.283 176.870 0.073 0.000 1.133 191 L CA 0.367 55.230 54.840 0.039 0.000 0.816 191 L CB -0.356 41.696 42.059 -0.012 0.000 0.933 191 L HN -0.046 nan 8.230 nan 0.000 0.449 192 L N 0.063 121.307 121.223 0.035 0.000 2.307 192 L HA 0.302 4.643 4.340 0.002 0.000 0.282 192 L C -0.352 176.586 176.870 0.113 0.000 1.051 192 L CA -0.098 54.762 54.840 0.033 0.000 0.804 192 L CB 1.310 43.232 42.059 -0.229 0.000 1.197 192 L HN 0.088 nan 8.230 nan 0.000 0.431 193 Q N 2.485 122.362 119.800 0.128 0.000 2.356 193 Q HA 0.675 5.016 4.340 0.002 0.000 0.270 193 Q C -1.404 174.621 176.000 0.042 0.000 1.058 193 Q CA -0.580 55.249 55.803 0.042 0.000 0.802 193 Q CB 3.572 32.288 28.738 -0.037 0.000 1.303 193 Q HN 0.404 nan 8.270 nan 0.000 0.444 194 V N 2.682 122.550 119.914 -0.076 0.000 2.841 194 V HA 0.520 4.641 4.120 0.002 0.000 0.310 194 V C -1.632 174.202 176.094 -0.433 0.000 1.090 194 V CA -0.393 61.833 62.300 -0.123 0.000 0.930 194 V CB 2.017 33.859 31.823 0.032 0.000 1.014 194 V HN 0.823 nan 8.190 nan 0.000 0.425 195 H N 3.815 122.788 119.070 -0.161 0.000 2.637 195 H HA 0.428 4.985 4.556 0.002 0.000 0.363 195 H C -1.636 173.403 175.328 -0.483 0.000 1.131 195 H CA -0.305 55.625 56.048 -0.197 0.000 1.183 195 H CB 1.816 31.506 29.762 -0.120 0.000 1.637 195 H HN 0.707 nan 8.280 nan 0.000 0.531 196 W N 1.716 122.897 121.300 -0.197 0.000 2.573 196 W HA 0.337 4.998 4.660 0.002 0.000 0.326 196 W C -0.796 175.426 176.519 -0.495 0.000 1.049 196 W CA -0.589 56.654 57.345 -0.170 0.000 1.220 196 W CB 0.899 30.304 29.460 -0.093 0.000 1.373 196 W HN 0.439 nan 8.180 nan 0.000 0.507 197 Y N 1.852 122.258 120.300 0.177 0.000 2.712 197 Y HA 0.196 4.748 4.550 0.002 0.000 0.328 197 Y C 1.103 177.031 175.900 0.046 0.000 0.995 197 Y CA -0.794 57.309 58.100 0.004 0.000 1.283 197 Y CB 0.729 39.029 38.460 -0.266 0.000 1.092 197 Y HN 0.510 nan 8.280 nan 0.000 0.519 198 E N 1.049 121.317 120.200 0.113 0.000 2.338 198 E HA -0.117 4.235 4.350 0.002 0.000 0.197 198 E C 0.622 177.250 176.600 0.046 0.000 1.007 198 E CA 0.784 57.241 56.400 0.096 0.000 0.849 198 E CB 0.301 30.027 29.700 0.043 0.000 0.774 198 E HN 0.580 nan 8.360 nan 0.000 0.506 199 E N -0.089 120.114 120.200 0.006 0.000 2.437 199 E HA 0.277 4.628 4.350 0.002 0.000 0.195 199 E C -0.318 176.227 176.600 -0.092 0.000 1.029 199 E CA -0.077 56.296 56.400 -0.044 0.000 0.948 199 E CB 0.996 30.656 29.700 -0.067 0.000 1.082 199 E HN 0.107 nan 8.360 nan 0.000 0.456 200 A N -0.327 122.457 122.820 -0.060 0.000 2.572 200 A HA 0.761 5.082 4.320 0.002 0.000 0.295 200 A C 0.187 177.775 177.584 0.007 0.000 1.072 200 A CA -0.248 51.724 52.037 -0.107 0.000 0.691 200 A CB 1.593 20.418 19.000 -0.291 0.000 1.291 200 A HN 0.129 nan 8.150 nan 0.000 0.404 201 G N -0.762 107.976 108.800 -0.102 0.000 2.857 201 G HA2 0.555 4.516 3.960 0.002 0.000 0.217 201 G HA3 0.555 4.516 3.960 0.002 0.000 0.217 201 G C 0.030 174.859 174.900 -0.117 0.000 1.357 201 G CA -0.010 45.049 45.100 -0.068 0.000 1.033 201 G HN 1.379 nan 8.290 nan 0.000 0.571 202 H N -2.139 116.819 119.070 -0.187 0.000 2.703 202 H HA 0.449 5.006 4.556 0.002 0.000 0.377 202 H C 0.729 175.502 175.328 -0.924 0.000 1.392 202 H CA 0.359 56.017 56.048 -0.650 0.000 1.458 202 H CB 0.474 30.047 29.762 -0.316 0.000 1.529 202 H HN 0.462 nan 8.280 nan 0.000 0.619 203 S N -0.276 114.465 115.700 -1.598 0.000 3.561 203 S HA -0.257 4.214 4.470 0.002 0.000 0.318 203 S C 0.578 174.852 174.600 -0.544 0.000 1.181 203 S CA 0.890 58.593 58.200 -0.827 0.000 0.916 203 S CB -2.205 60.810 63.200 -0.307 0.000 0.966 203 S HN 0.742 nan 8.310 nan 0.000 0.550 204 F N -0.164 119.471 119.950 -0.526 0.000 2.661 204 F HA 0.564 5.092 4.527 0.002 0.000 0.298 204 F C 1.813 177.622 175.800 0.014 0.000 1.137 204 F CA 0.221 58.084 58.000 -0.228 0.000 1.454 204 F CB -0.806 38.047 39.000 -0.246 0.000 1.103 204 F HN 0.266 nan 8.300 nan 0.000 0.577 205 A N 0.730 123.672 122.820 0.202 0.000 2.123 205 A HA 0.074 4.395 4.320 0.002 0.000 0.214 205 A C 1.443 179.082 177.584 0.093 0.000 1.152 205 A CA -0.102 52.086 52.037 0.253 0.000 0.728 205 A CB -0.491 18.602 19.000 0.156 0.000 0.814 205 A HN 0.373 nan 8.150 nan 0.000 0.464 206 R N 0.983 121.341 120.500 -0.237 0.000 2.202 206 R HA 0.233 4.574 4.340 0.002 0.000 0.334 206 R C 1.416 177.444 176.300 -0.454 0.000 1.036 206 R CA 0.607 56.376 56.100 -0.553 0.000 0.878 206 R CB 0.574 30.229 30.300 -1.075 0.000 1.067 206 R HN 0.382 nan 8.270 nan 0.000 0.457 207 T N 1.015 115.164 114.554 -0.675 0.000 2.685 207 T HA -0.170 4.181 4.350 0.002 0.000 0.268 207 T C 1.709 175.986 174.700 -0.705 0.000 1.034 207 T CA 1.466 62.835 62.100 -1.218 0.000 1.149 207 T CB -0.336 68.056 68.868 -0.793 0.000 0.860 207 T HN 0.700 nan 8.240 nan 0.000 0.449 208 G N 0.741 109.296 108.800 -0.408 0.000 2.744 208 G HA2 0.161 4.122 3.960 0.002 0.000 0.211 208 G HA3 0.161 4.122 3.960 0.002 0.000 0.211 208 G C 0.652 175.440 174.900 -0.186 0.000 1.143 208 G CA 0.236 45.183 45.100 -0.254 0.000 0.788 208 G HN 0.658 nan 8.290 nan 0.000 0.534 209 S N 0.275 115.855 115.700 -0.200 0.000 2.572 209 S HA 0.221 4.692 4.470 0.002 0.000 0.279 209 S C 2.013 176.597 174.600 -0.025 0.000 1.341 209 S CA 0.364 58.495 58.200 -0.115 0.000 1.043 209 S CB 0.943 64.056 63.200 -0.146 0.000 0.887 209 S HN 0.401 nan 8.310 nan 0.000 0.516 210 S N 3.251 118.970 115.700 0.031 0.000 2.474 210 S HA 0.026 4.498 4.470 0.002 0.000 0.235 210 S C 1.535 176.103 174.600 -0.054 0.000 0.997 210 S CA 0.692 58.929 58.200 0.063 0.000 0.949 210 S CB -0.452 62.864 63.200 0.193 0.000 0.766 210 S HN 0.882 nan 8.310 nan 0.000 0.517 211 G N -0.384 108.301 108.800 -0.191 0.000 3.088 211 G HA2 0.163 4.124 3.960 0.002 0.000 0.217 211 G HA3 0.163 4.124 3.960 0.002 0.000 0.217 211 G C -0.008 174.750 174.900 -0.236 0.000 1.159 211 G CA -0.571 44.208 45.100 -0.534 0.000 0.760 211 G HN 0.528 nan 8.290 nan 0.000 0.550 212 Y N 1.336 121.510 120.300 -0.210 0.000 2.620 212 Y HA 0.370 4.921 4.550 0.002 0.000 0.330 212 Y C -0.511 175.326 175.900 -0.105 0.000 1.186 212 Y CA -0.277 57.747 58.100 -0.126 0.000 1.467 212 Y CB 0.984 39.375 38.460 -0.116 0.000 1.262 212 Y HN -0.122 nan 8.280 nan 0.000 0.550 213 V N 8.110 127.608 119.914 -0.693 0.000 2.419 213 V HA 0.351 4.472 4.120 0.002 0.000 0.287 213 V C 0.716 176.255 176.094 -0.924 0.000 1.017 213 V CA -0.201 61.709 62.300 -0.650 0.000 0.844 213 V CB 0.655 32.227 31.823 -0.420 0.000 1.011 213 V HN 1.057 nan 8.190 nan 0.000 0.429 214 A N 3.947 126.192 122.820 -0.959 0.000 1.917 214 A HA -0.164 4.157 4.320 0.002 0.000 0.219 214 A C 2.370 179.765 177.584 -0.316 0.000 1.182 214 A CA 2.539 54.204 52.037 -0.621 0.000 0.633 214 A CB -0.407 18.470 19.000 -0.204 0.000 0.819 214 A HN 1.092 nan 8.150 nan 0.000 0.448 215 S N 0.047 115.589 115.700 -0.264 0.000 2.382 215 S HA 0.046 4.517 4.470 0.002 0.000 0.228 215 S C 2.094 176.577 174.600 -0.195 0.000 1.027 215 S CA 1.408 59.507 58.200 -0.169 0.000 0.991 215 S CB -0.691 62.434 63.200 -0.125 0.000 0.823 215 S HN 0.931 nan 8.310 nan 0.000 0.469 216 A N 2.217 124.820 122.820 -0.361 0.000 1.873 216 A HA 0.395 4.716 4.320 0.002 0.000 0.215 216 A C 2.576 179.827 177.584 -0.555 0.000 1.186 216 A CA 1.621 53.281 52.037 -0.629 0.000 0.616 216 A CB -1.532 16.706 19.000 -1.269 0.000 0.823 216 A HN 0.862 nan 8.150 nan 0.000 0.442 217 A N 0.019 122.690 122.820 -0.247 0.000 1.883 217 A HA 0.098 4.419 4.320 0.002 0.000 0.217 217 A C 2.517 180.132 177.584 0.051 0.000 1.186 217 A CA 2.373 54.493 52.037 0.139 0.000 0.624 217 A CB -1.070 18.029 19.000 0.165 0.000 0.822 217 A HN 1.054 nan 8.150 nan 0.000 0.444 218 A N -0.792 122.017 122.820 -0.017 0.000 1.898 218 A HA 0.032 4.353 4.320 0.002 0.000 0.216 218 A C 2.140 179.744 177.584 0.033 0.000 1.181 218 A CA 1.687 53.735 52.037 0.019 0.000 0.620 218 A CB -0.602 18.403 19.000 0.010 0.000 0.819 218 A HN 0.725 nan 8.150 nan 0.000 0.442 219 L N -0.253 120.976 121.223 0.009 0.000 2.093 219 L HA 0.017 4.359 4.340 0.002 0.000 0.208 219 L C 2.590 179.486 176.870 0.043 0.000 1.085 219 L CA 2.081 56.953 54.840 0.054 0.000 0.755 219 L CB -0.794 41.327 42.059 0.104 0.000 0.904 219 L HN 0.325 nan 8.230 nan 0.000 0.435 220 A N -0.376 122.391 122.820 -0.089 0.000 1.902 220 A HA -0.198 4.123 4.320 0.002 0.000 0.217 220 A C 2.075 179.544 177.584 -0.192 0.000 1.181 220 A CA 1.776 53.542 52.037 -0.452 0.000 0.623 220 A CB -0.746 17.771 19.000 -0.806 0.000 0.818 220 A HN 0.584 nan 8.150 nan 0.000 0.443 221 N N -0.219 118.531 118.700 0.084 0.000 2.142 221 N HA -0.157 4.584 4.740 0.002 0.000 0.186 221 N C 1.729 177.450 175.510 0.351 0.000 1.023 221 N CA 1.476 54.724 53.050 0.331 0.000 0.852 221 N CB -0.429 38.187 38.487 0.214 0.000 0.998 221 N HN 0.787 nan 8.380 nan 0.000 0.424 222 E N 1.311 121.639 120.200 0.213 0.000 2.077 222 E HA -0.166 4.185 4.350 0.002 0.000 0.193 222 E C 1.726 178.431 176.600 0.176 0.000 0.989 222 E CA 0.960 57.473 56.400 0.188 0.000 0.800 222 E CB 0.125 29.899 29.700 0.124 0.000 0.746 222 E HN 0.339 nan 8.360 nan 0.000 0.452 223 R N -0.121 120.466 120.500 0.145 0.000 2.075 223 R HA -0.046 4.296 4.340 0.002 0.000 0.232 223 R C 2.555 178.987 176.300 0.219 0.000 1.126 223 R CA 1.664 57.855 56.100 0.152 0.000 0.963 223 R CB -0.645 29.718 30.300 0.105 0.000 0.858 223 R HN 0.140 nan 8.270 nan 0.000 0.435 224 T N 2.151 116.862 114.554 0.262 0.000 2.665 224 T HA -0.118 4.233 4.350 0.002 0.000 0.268 224 T C 1.927 176.772 174.700 0.242 0.000 1.035 224 T CA 1.297 63.563 62.100 0.276 0.000 1.151 224 T CB -0.195 68.922 68.868 0.415 0.000 0.862 224 T HN 0.133 nan 8.240 nan 0.000 0.438 225 L N 0.632 121.993 121.223 0.230 0.000 2.093 225 L HA -0.087 4.254 4.340 0.002 0.000 0.208 225 L C 2.471 179.449 176.870 0.179 0.000 1.085 225 L CA 1.054 55.986 54.840 0.153 0.000 0.755 225 L CB -0.519 41.641 42.059 0.167 0.000 0.904 225 L HN 0.144 nan 8.230 nan 0.000 0.435 226 D N -0.285 120.232 120.400 0.194 0.000 2.144 226 D HA -0.198 4.443 4.640 0.002 0.000 0.200 226 D C 1.905 178.331 176.300 0.210 0.000 0.978 226 D CA 1.133 55.238 54.000 0.176 0.000 0.833 226 D CB -0.109 40.788 40.800 0.161 0.000 0.961 226 D HN 0.202 nan 8.370 nan 0.000 0.470 227 F N 0.848 120.837 119.950 0.065 0.000 2.234 227 F HA -0.014 4.514 4.527 0.002 0.000 0.299 227 F C 1.936 177.752 175.800 0.027 0.000 1.087 227 F CA 0.903 58.927 58.000 0.041 0.000 1.340 227 F CB 0.041 39.054 39.000 0.022 0.000 1.031 227 F HN -0.114 nan 8.300 nan 0.000 0.500 228 L N -1.370 119.948 121.223 0.158 0.000 2.375 228 L HA -0.024 4.317 4.340 0.002 0.000 0.215 228 L C 2.333 179.288 176.870 0.141 0.000 1.108 228 L CA 0.121 54.987 54.840 0.044 0.000 0.830 228 L CB -0.512 41.491 42.059 -0.093 0.000 0.959 228 L HN -0.021 nan 8.230 nan 0.000 0.457 229 V N 1.593 121.600 119.914 0.156 0.000 2.469 229 V HA -0.145 3.976 4.120 0.002 0.000 0.251 229 V C -0.379 175.739 176.094 0.040 0.000 1.064 229 V CA 1.823 64.200 62.300 0.128 0.000 1.066 229 V CB -0.664 31.213 31.823 0.090 0.000 0.667 229 V HN 0.289 nan 8.190 nan 0.000 0.461 230 P HA -0.104 nan 4.420 nan 0.000 0.225 230 P C 1.659 178.942 177.300 -0.029 0.000 1.148 230 P CA 1.197 64.277 63.100 -0.033 0.000 0.779 230 P CB -0.088 31.567 31.700 -0.076 0.000 0.780 231 L N -1.605 119.618 121.223 -0.001 0.000 2.275 231 L HA -0.102 4.239 4.340 0.002 0.000 0.215 231 L C 1.250 178.121 176.870 0.002 0.000 1.119 231 L CA 0.794 55.642 54.840 0.014 0.000 0.790 231 L CB -0.744 41.358 42.059 0.073 0.000 0.919 231 L HN 0.118 nan 8.230 nan 0.000 0.443 232 Q N 0.038 119.824 119.800 -0.024 0.000 2.340 232 Q HA 0.165 4.507 4.340 0.002 0.000 0.249 232 Q C 0.256 176.217 176.000 -0.065 0.000 0.957 232 Q CA -0.381 55.367 55.803 -0.093 0.000 0.882 232 Q CB 1.240 29.873 28.738 -0.175 0.000 1.235 232 Q HN 0.185 nan 8.270 nan 0.000 0.439 233 S N 0.000 115.660 115.700 -0.067 0.000 2.498 233 S HA 0.000 4.471 4.470 0.002 0.000 0.327 233 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 233 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517