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 3bwz_1_A DATA FIRST_RESID 3 DATA SEQUENCE PTSSIEIVLD KTTASVGEIV TASINIKNIT NFSGCQLNMK YDPAVLQPVT DATA SEQUENCE SSGVAYTKST MPGAGTILNS DFNLRQVADN DLEKGILNFS KAYVSLDDYR DATA SEQUENCE TAAAPEQTGT VAVVKFKVLK EETSSISFED TTSVPNAIDG TVLFDWNGDR DATA SEQUENCE IQSGYSVIQP AVINLDMIKA S 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.302 177.300 0.003 0.000 1.155 3 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 3 P CB 0.000 31.700 31.700 0.000 0.000 0.726 4 T N 0.416 114.972 114.554 0.004 0.000 2.869 4 T HA 0.595 4.945 4.350 0.000 0.000 0.295 4 T C -0.044 174.663 174.700 0.012 0.000 0.987 4 T CA 0.056 62.163 62.100 0.011 0.000 1.109 4 T CB 1.091 69.966 68.868 0.012 0.000 0.932 4 T HN 0.062 nan 8.240 nan 0.000 0.518 5 S N 2.890 118.607 115.700 0.029 0.000 2.451 5 S HA 0.756 5.227 4.470 0.000 0.000 0.301 5 S C -0.474 174.172 174.600 0.077 0.000 1.116 5 S CA -0.800 57.421 58.200 0.035 0.000 1.093 5 S CB 1.246 64.479 63.200 0.054 0.000 1.017 5 S HN 1.155 nan 8.310 nan 0.000 0.482 6 S N 2.193 117.919 115.700 0.042 0.000 2.588 6 S HA 0.729 5.199 4.470 0.000 0.000 0.269 6 S C -1.223 173.386 174.600 0.014 0.000 1.157 6 S CA -0.866 57.384 58.200 0.083 0.000 0.824 6 S CB 1.036 64.274 63.200 0.062 0.000 1.126 6 S HN 0.691 nan 8.310 nan 0.000 0.464 7 I N 0.543 121.163 120.570 0.083 0.000 2.608 7 I HA 0.719 4.889 4.170 0.000 0.000 0.295 7 I C -1.093 175.125 176.117 0.167 0.000 1.049 7 I CA -0.372 60.966 61.300 0.063 0.000 1.063 7 I CB 1.831 39.834 38.000 0.005 0.000 1.248 7 I HN 1.000 nan 8.210 nan 0.000 0.424 8 E N 6.757 127.053 120.200 0.160 0.000 2.356 8 E HA 0.472 4.822 4.350 0.000 0.000 0.275 8 E C -1.623 175.044 176.600 0.112 0.000 0.904 8 E CA -0.750 55.731 56.400 0.134 0.000 0.757 8 E CB 2.159 31.898 29.700 0.065 0.000 1.232 8 E HN 0.571 nan 8.360 nan 0.000 0.442 9 I N 3.655 124.232 120.570 0.012 0.000 2.304 9 I HA 0.258 4.428 4.170 0.000 0.000 0.291 9 I C -0.653 175.447 176.117 -0.028 0.000 1.018 9 I CA -0.768 60.494 61.300 -0.063 0.000 1.260 9 I CB 1.205 39.057 38.000 -0.247 0.000 1.390 9 I HN 0.189 nan 8.210 nan 0.000 0.475 10 V N 7.633 127.547 119.914 0.001 0.000 2.384 10 V HA 0.428 4.548 4.120 0.000 0.000 0.287 10 V C 0.155 176.253 176.094 0.006 0.000 1.020 10 V CA -0.581 61.721 62.300 0.004 0.000 0.850 10 V CB 1.749 33.580 31.823 0.013 0.000 0.987 10 V HN 0.500 nan 8.190 nan 0.000 0.436 11 L N 3.938 125.160 121.223 -0.001 0.000 2.343 11 L HA 0.484 4.824 4.340 0.000 0.000 0.275 11 L C 1.192 178.065 176.870 0.005 0.000 1.056 11 L CA -0.687 54.155 54.840 0.005 0.000 0.804 11 L CB 1.445 43.500 42.059 -0.008 0.000 1.203 11 L HN 0.748 nan 8.230 nan 0.000 0.440 12 D N 0.343 120.749 120.400 0.009 0.000 2.347 12 D HA -0.054 4.586 4.640 0.000 0.000 0.215 12 D C 0.098 176.400 176.300 0.002 0.000 0.976 12 D CA 0.759 54.763 54.000 0.006 0.000 0.884 12 D CB 0.341 41.145 40.800 0.007 0.000 0.915 12 D HN 0.388 nan 8.370 nan 0.000 0.526 13 K N -0.757 119.643 120.400 0.000 0.000 2.422 13 K HA 0.304 4.624 4.320 0.000 0.000 0.251 13 K C 0.599 177.194 176.600 -0.009 0.000 0.933 13 K CA -0.304 55.981 56.287 -0.003 0.000 0.798 13 K CB 2.184 34.682 32.500 -0.002 0.000 1.238 13 K HN -0.077 nan 8.250 nan 0.000 0.428 14 T N -3.056 111.491 114.554 -0.010 0.000 3.031 14 T HA -0.016 4.334 4.350 0.000 0.000 0.254 14 T C 0.826 175.516 174.700 -0.016 0.000 1.060 14 T CA 0.522 62.614 62.100 -0.014 0.000 1.135 14 T CB -0.053 68.808 68.868 -0.012 0.000 0.896 14 T HN 0.655 nan 8.240 nan 0.000 0.472 15 T N -0.496 114.051 114.554 -0.013 0.000 2.893 15 T HA 0.798 5.149 4.350 0.000 0.000 0.293 15 T C -1.114 173.580 174.700 -0.010 0.000 1.027 15 T CA -0.629 61.464 62.100 -0.013 0.000 0.988 15 T CB 2.033 70.895 68.868 -0.010 0.000 1.043 15 T HN 0.647 nan 8.240 nan 0.000 0.461 16 A N 1.858 124.672 122.820 -0.011 0.000 2.513 16 A HA 0.726 5.046 4.320 0.000 0.000 0.296 16 A C -0.125 177.455 177.584 -0.007 0.000 1.052 16 A CA -0.879 51.154 52.037 -0.007 0.000 0.714 16 A CB 1.441 20.437 19.000 -0.006 0.000 1.279 16 A HN 0.855 nan 8.150 nan 0.000 0.397 17 S N 0.186 115.884 115.700 -0.004 0.000 2.614 17 S HA 0.429 4.899 4.470 0.000 0.000 0.265 17 S C 0.649 175.248 174.600 -0.002 0.000 1.303 17 S CA -0.554 57.644 58.200 -0.003 0.000 1.000 17 S CB 1.012 64.210 63.200 -0.002 0.000 0.935 17 S HN 0.831 nan 8.310 nan 0.000 0.551 18 V N 1.967 121.880 119.914 -0.001 0.000 2.720 18 V HA 0.275 4.395 4.120 0.000 0.000 0.307 18 V C 1.597 177.693 176.094 0.003 0.000 1.071 18 V CA 1.613 63.914 62.300 0.001 0.000 1.199 18 V CB -0.336 31.488 31.823 0.002 0.000 0.900 18 V HN 1.277 nan 8.190 nan 0.000 0.494 19 G N 3.109 111.912 108.800 0.005 0.000 2.253 19 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 19 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 19 G C 0.165 175.067 174.900 0.004 0.000 0.998 19 G CA 0.293 45.396 45.100 0.005 0.000 0.621 19 G HN 0.683 nan 8.290 nan 0.000 0.524 20 E N 0.305 120.507 120.200 0.004 0.000 2.392 20 E HA 0.417 4.767 4.350 0.000 0.000 0.256 20 E C 0.280 176.885 176.600 0.007 0.000 1.145 20 E CA -0.408 55.994 56.400 0.004 0.000 0.929 20 E CB 0.695 30.396 29.700 0.002 0.000 0.998 20 E HN 0.187 nan 8.360 nan 0.000 0.442 21 I N 2.208 122.781 120.570 0.005 0.000 2.336 21 I HA 0.176 4.346 4.170 0.000 0.000 0.292 21 I C -0.120 176.007 176.117 0.017 0.000 0.991 21 I CA -0.496 60.809 61.300 0.008 0.000 1.227 21 I CB 1.096 39.092 38.000 -0.007 0.000 1.366 21 I HN 0.167 nan 8.210 nan 0.000 0.466 22 V N 5.842 125.781 119.914 0.043 0.000 2.398 22 V HA 0.356 4.476 4.120 0.000 0.000 0.286 22 V C 0.293 176.432 176.094 0.075 0.000 1.026 22 V CA -0.476 61.855 62.300 0.052 0.000 0.868 22 V CB 1.779 33.634 31.823 0.052 0.000 0.982 22 V HN 0.770 nan 8.190 nan 0.000 0.443 23 T N 4.764 119.344 114.554 0.043 0.000 2.743 23 T HA 0.576 4.926 4.350 0.000 0.000 0.292 23 T C 0.189 174.921 174.700 0.053 0.000 0.972 23 T CA -0.180 61.938 62.100 0.031 0.000 0.967 23 T CB 1.188 70.060 68.868 0.007 0.000 0.926 23 T HN 0.850 nan 8.240 nan 0.000 0.459 24 A N 3.411 126.280 122.820 0.082 0.000 2.260 24 A HA 0.616 4.936 4.320 0.000 0.000 0.312 24 A C 0.381 178.000 177.584 0.060 0.000 1.321 24 A CA -0.630 51.461 52.037 0.090 0.000 0.928 24 A CB 0.327 19.440 19.000 0.187 0.000 1.158 24 A HN 0.672 nan 8.150 nan 0.000 0.542 25 S N 2.513 118.241 115.700 0.047 0.000 2.457 25 S HA 0.437 4.907 4.470 0.000 0.000 0.289 25 S C -0.059 174.584 174.600 0.072 0.000 1.163 25 S CA -0.423 57.807 58.200 0.050 0.000 1.078 25 S CB 0.550 63.770 63.200 0.033 0.000 0.987 25 S HN 0.520 nan 8.310 nan 0.000 0.482 26 I N 4.509 125.145 120.570 0.110 0.000 2.291 26 I HA 0.312 4.482 4.170 0.000 0.000 0.290 26 I C -0.214 175.963 176.117 0.100 0.000 1.050 26 I CA -0.657 60.743 61.300 0.167 0.000 1.245 26 I CB -0.313 37.865 38.000 0.297 0.000 1.405 26 I HN 0.418 nan 8.210 nan 0.000 0.478 27 N N 7.303 126.044 118.700 0.067 0.000 2.392 27 N HA 0.488 5.228 4.740 0.000 0.000 0.283 27 N C -0.266 175.222 175.510 -0.036 0.000 1.003 27 N CA -0.517 52.537 53.050 0.007 0.000 0.892 27 N CB 2.433 40.925 38.487 0.009 0.000 1.193 27 N HN 0.443 nan 8.380 nan 0.000 0.487 28 I N -1.737 118.757 120.570 -0.126 0.000 2.607 28 I HA 0.646 4.816 4.170 0.000 0.000 0.305 28 I C -0.347 175.679 176.117 -0.151 0.000 0.995 28 I CA -0.761 60.417 61.300 -0.204 0.000 1.148 28 I CB 1.586 39.311 38.000 -0.459 0.000 1.323 28 I HN 0.310 nan 8.210 nan 0.000 0.461 29 K N 4.244 124.567 120.400 -0.127 0.000 2.507 29 K HA 0.394 4.714 4.320 0.000 0.000 0.251 29 K C -0.548 176.001 176.600 -0.085 0.000 0.943 29 K CA -0.362 55.875 56.287 -0.083 0.000 0.794 29 K CB 0.753 33.228 32.500 -0.041 0.000 1.188 29 K HN 0.705 nan 8.250 nan 0.000 0.428 30 N N 3.328 121.982 118.700 -0.076 0.000 2.738 30 N HA -0.175 4.565 4.740 0.000 0.000 0.249 30 N C -0.949 174.516 175.510 -0.075 0.000 1.047 30 N CA 0.791 53.805 53.050 -0.060 0.000 0.707 30 N CB -0.807 37.660 38.487 -0.034 0.000 0.937 30 N HN 0.470 nan 8.380 nan 0.000 0.545 31 I N 1.175 121.675 120.570 -0.117 0.000 2.291 31 I HA 0.084 4.254 4.170 0.000 0.000 0.290 31 I C 0.892 176.971 176.117 -0.063 0.000 1.050 31 I CA -0.143 61.088 61.300 -0.115 0.000 1.245 31 I CB 0.216 38.084 38.000 -0.220 0.000 1.405 31 I HN -0.089 nan 8.210 nan 0.000 0.478 32 T N 6.628 121.138 114.554 -0.074 0.000 2.867 32 T HA 0.022 4.372 4.350 0.000 0.000 0.297 32 T C 0.938 175.510 174.700 -0.213 0.000 0.989 32 T CA 0.288 62.309 62.100 -0.132 0.000 1.159 32 T CB -0.420 68.382 68.868 -0.110 0.000 0.928 32 T HN 0.671 nan 8.240 nan 0.000 0.538 33 N N 0.250 118.703 118.700 -0.412 0.000 2.725 33 N HA -0.199 4.541 4.740 0.000 0.000 0.249 33 N C -0.307 175.032 175.510 -0.285 0.000 1.103 33 N CA -0.098 52.465 53.050 -0.812 0.000 0.707 33 N CB -1.390 36.304 38.487 -1.322 0.000 1.043 33 N HN 0.661 nan 8.380 nan 0.000 0.553 34 F N 1.623 121.477 119.950 -0.161 0.000 2.607 34 F HA 0.042 4.569 4.527 -0.000 0.000 0.374 34 F C 1.509 177.437 175.800 0.214 0.000 1.104 34 F CA 1.172 59.173 58.000 0.001 0.000 1.296 34 F CB 0.649 39.631 39.000 -0.030 0.000 1.085 34 F HN 0.154 nan 8.300 nan 0.000 0.584 35 S N 3.077 118.458 115.700 -0.532 0.000 2.787 35 S HA 0.611 5.081 4.470 0.000 0.000 0.255 35 S C 0.162 174.310 174.600 -0.754 0.000 1.051 35 S CA 0.109 58.094 58.200 -0.358 0.000 1.124 35 S CB 0.106 63.380 63.200 0.122 0.000 1.104 35 S HN 1.347 nan 8.310 nan 0.000 0.623 36 G N 0.246 108.293 108.800 -1.256 0.000 2.321 36 G HA2 0.430 4.390 3.960 0.000 0.000 0.298 36 G HA3 0.430 4.390 3.960 0.000 0.000 0.298 36 G C -1.106 173.721 174.900 -0.122 0.000 1.385 36 G CA -0.122 44.647 45.100 -0.552 0.000 0.856 36 G HN 1.381 nan 8.290 nan 0.000 0.584 37 C N -1.476 117.926 119.300 0.170 0.000 3.285 37 C HA 0.895 5.355 4.460 0.000 0.000 0.325 37 C C -0.912 174.160 174.990 0.136 0.000 1.304 37 C CA -0.867 58.236 59.018 0.142 0.000 1.319 37 C CB 1.286 29.114 27.740 0.146 0.000 1.640 37 C HN 1.204 nan 8.230 nan 0.000 0.477 38 Q N 1.052 120.847 119.800 -0.008 0.000 2.340 38 Q HA 0.842 5.182 4.340 0.000 0.000 0.268 38 Q C -1.773 174.059 176.000 -0.281 0.000 1.031 38 Q CA -0.561 55.188 55.803 -0.091 0.000 0.804 38 Q CB 1.516 30.259 28.738 0.008 0.000 1.286 38 Q HN 0.843 nan 8.270 nan 0.000 0.448 39 L N 2.864 123.781 121.223 -0.510 0.000 2.388 39 L HA 0.578 4.918 4.340 0.000 0.000 0.264 39 L C -0.597 176.005 176.870 -0.447 0.000 0.998 39 L CA -0.899 53.593 54.840 -0.581 0.000 0.817 39 L CB 2.297 43.941 42.059 -0.691 0.000 1.338 39 L HN 0.640 nan 8.230 nan 0.000 0.414 40 N N 3.273 121.882 118.700 -0.153 0.000 2.531 40 N HA 0.402 5.142 4.740 0.000 0.000 0.268 40 N C -1.543 174.129 175.510 0.269 0.000 1.023 40 N CA -0.369 52.706 53.050 0.043 0.000 0.896 40 N CB 1.721 40.223 38.487 0.025 0.000 1.233 40 N HN 0.621 nan 8.380 nan 0.000 0.512 41 M N 2.884 122.685 119.600 0.336 0.000 2.423 41 M HA 0.379 4.859 4.480 0.000 0.000 0.335 41 M C -1.076 175.397 176.300 0.288 0.000 1.177 41 M CA -0.502 55.023 55.300 0.374 0.000 1.038 41 M CB 1.237 34.116 32.600 0.464 0.000 1.641 41 M HN 0.291 nan 8.290 nan 0.000 0.455 42 K N 3.699 124.222 120.400 0.206 0.000 2.378 42 K HA 0.558 4.878 4.320 0.000 0.000 0.252 42 K C -2.054 174.620 176.600 0.123 0.000 0.931 42 K CA -0.384 55.969 56.287 0.111 0.000 0.794 42 K CB 1.278 33.801 32.500 0.038 0.000 1.181 42 K HN 0.602 nan 8.250 nan 0.000 0.425 43 Y N -0.791 119.502 120.300 -0.012 0.000 2.644 43 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 43 Y C -1.093 174.767 175.900 -0.066 0.000 1.119 43 Y CA -1.377 56.657 58.100 -0.109 0.000 1.060 43 Y CB 1.236 39.556 38.460 -0.234 0.000 1.294 43 Y HN 0.464 nan 8.280 nan 0.000 0.472 44 D N 3.087 123.466 120.400 -0.034 0.000 2.347 44 D HA 0.289 4.929 4.640 0.000 0.000 0.235 44 D C -1.903 174.416 176.300 0.032 0.000 1.149 44 D CA -2.714 51.244 54.000 -0.070 0.000 0.850 44 D CB 1.620 42.399 40.800 -0.035 0.000 1.061 44 D HN 0.435 nan 8.370 nan 0.000 0.487 45 P HA 0.011 nan 4.420 nan 0.000 0.237 45 P C 0.804 178.160 177.300 0.092 0.000 1.178 45 P CA 0.233 63.396 63.100 0.106 0.000 0.766 45 P CB 0.337 32.031 31.700 -0.011 0.000 0.876 46 A N -0.220 122.624 122.820 0.039 0.000 2.067 46 A HA 0.031 4.351 4.320 0.000 0.000 0.217 46 A C 2.114 179.721 177.584 0.038 0.000 1.156 46 A CA 1.174 53.230 52.037 0.032 0.000 0.683 46 A CB -0.877 18.129 19.000 0.009 0.000 0.808 46 A HN 0.111 nan 8.150 nan 0.000 0.455 47 V N -1.047 118.894 119.914 0.046 0.000 3.048 47 V HA 0.280 4.400 4.120 0.000 0.000 0.241 47 V C 0.550 176.665 176.094 0.034 0.000 1.129 47 V CA 0.562 62.877 62.300 0.025 0.000 1.128 47 V CB -0.107 31.715 31.823 -0.002 0.000 0.849 47 V HN 0.359 nan 8.190 nan 0.000 0.475 48 L N 0.522 121.792 121.223 0.079 0.000 2.370 48 L HA 0.627 4.967 4.340 0.000 0.000 0.266 48 L C -0.786 176.183 176.870 0.165 0.000 1.002 48 L CA -0.270 54.609 54.840 0.066 0.000 0.818 48 L CB 2.245 44.217 42.059 -0.146 0.000 1.325 48 L HN 0.160 nan 8.230 nan 0.000 0.418 49 Q N 3.828 123.703 119.800 0.125 0.000 2.292 49 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 49 Q C -2.651 173.266 176.000 -0.138 0.000 1.024 49 Q CA -1.778 54.053 55.803 0.047 0.000 0.768 49 Q CB 2.969 31.728 28.738 0.036 0.000 1.250 49 Q HN 0.218 nan 8.270 nan 0.000 0.447 50 P HA 0.076 nan 4.420 nan 0.000 0.276 50 P C -0.825 176.039 177.300 -0.726 0.000 1.230 50 P CA -0.069 62.401 63.100 -1.051 0.000 0.776 50 P CB 1.098 31.884 31.700 -1.522 0.000 0.888 51 V N 0.019 119.586 119.914 -0.579 0.000 3.007 51 V HA 0.683 4.803 4.120 0.000 0.000 0.311 51 V C 0.329 176.453 176.094 0.050 0.000 1.120 51 V CA -0.884 61.337 62.300 -0.132 0.000 0.980 51 V CB 1.281 33.048 31.823 -0.092 0.000 1.033 51 V HN 0.672 nan 8.190 nan 0.000 0.429 52 T N 0.215 114.874 114.554 0.175 0.000 2.766 52 T HA 0.201 4.551 4.350 0.000 0.000 0.295 52 T C 1.167 175.880 174.700 0.022 0.000 1.024 52 T CA 0.639 62.804 62.100 0.109 0.000 1.018 52 T CB 0.948 69.829 68.868 0.022 0.000 1.002 52 T HN 0.858 nan 8.240 nan 0.000 0.532 53 S N 0.181 115.881 115.700 -0.001 0.000 2.442 53 S HA -0.046 4.424 4.470 0.000 0.000 0.236 53 S C 2.045 176.638 174.600 -0.012 0.000 1.007 53 S CA 0.931 59.123 58.200 -0.014 0.000 0.965 53 S CB -0.555 62.634 63.200 -0.018 0.000 0.773 53 S HN 0.754 nan 8.310 nan 0.000 0.504 54 S N -0.062 115.632 115.700 -0.010 0.000 2.593 54 S HA 0.303 4.773 4.470 0.000 0.000 0.217 54 S C 1.284 175.881 174.600 -0.005 0.000 0.966 54 S CA 0.467 58.661 58.200 -0.009 0.000 0.914 54 S CB 0.315 63.508 63.200 -0.012 0.000 0.776 54 S HN 0.697 nan 8.310 nan 0.000 0.523 55 G N 1.292 110.090 108.800 -0.003 0.000 2.182 55 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 55 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 55 G C -0.115 174.788 174.900 0.005 0.000 1.042 55 G CA -0.001 45.098 45.100 -0.003 0.000 0.775 55 G HN 0.399 nan 8.290 nan 0.000 0.501 56 V N 0.413 120.337 119.914 0.016 0.000 2.483 56 V HA 0.801 4.921 4.120 0.000 0.000 0.295 56 V C 1.022 177.152 176.094 0.059 0.000 1.035 56 V CA -0.529 61.787 62.300 0.026 0.000 0.896 56 V CB 1.618 33.450 31.823 0.015 0.000 0.986 56 V HN 1.271 nan 8.190 nan 0.000 0.447 57 A N 4.051 126.904 122.820 0.055 0.000 2.540 57 A HA 0.319 4.639 4.320 0.000 0.000 0.239 57 A C -0.317 177.369 177.584 0.171 0.000 1.061 57 A CA 0.097 52.183 52.037 0.081 0.000 0.758 57 A CB -0.321 18.714 19.000 0.058 0.000 0.991 57 A HN 0.620 nan 8.150 nan 0.000 0.502 58 Y N 1.519 121.786 120.300 -0.055 0.000 2.702 58 Y HA 0.200 4.750 4.550 -0.000 0.000 0.336 58 Y C 1.800 177.697 175.900 -0.005 0.000 1.235 58 Y CA 0.548 58.622 58.100 -0.044 0.000 1.492 58 Y CB 0.206 38.631 38.460 -0.058 0.000 1.308 58 Y HN 0.881 nan 8.280 nan 0.000 0.589 59 T N -0.855 113.769 114.554 0.116 0.000 2.867 59 T HA 0.293 4.643 4.350 0.000 0.000 0.286 59 T C 0.987 175.748 174.700 0.101 0.000 1.022 59 T CA -0.820 61.331 62.100 0.084 0.000 0.933 59 T CB 0.795 69.683 68.868 0.032 0.000 1.280 59 T HN 0.567 nan 8.240 nan 0.000 0.566 60 K N 0.050 120.498 120.400 0.081 0.000 2.442 60 K HA 0.034 4.354 4.320 0.000 0.000 0.198 60 K C 1.460 178.101 176.600 0.068 0.000 1.044 60 K CA 0.841 57.180 56.287 0.086 0.000 0.948 60 K CB -0.045 32.496 32.500 0.068 0.000 0.762 60 K HN 0.422 nan 8.250 nan 0.000 0.472 61 S N -0.194 115.524 115.700 0.030 0.000 2.666 61 S HA 0.057 4.527 4.470 0.000 0.000 0.239 61 S C -0.001 174.562 174.600 -0.063 0.000 1.031 61 S CA -0.342 57.859 58.200 0.003 0.000 1.015 61 S CB 0.945 64.145 63.200 -0.001 0.000 0.981 61 S HN 0.131 nan 8.310 nan 0.000 0.547 62 T N 4.327 118.799 114.554 -0.136 0.000 2.888 62 T HA 0.211 4.561 4.350 0.000 0.000 0.301 62 T C 0.208 174.644 174.700 -0.440 0.000 1.001 62 T CA 0.267 62.151 62.100 -0.359 0.000 1.147 62 T CB 0.196 68.677 68.868 -0.645 0.000 0.931 62 T HN 0.078 nan 8.240 nan 0.000 0.541 63 M N 3.752 123.120 119.600 -0.385 0.000 2.250 63 M HA 0.297 4.777 4.480 0.000 0.000 0.344 63 M C -1.997 174.009 176.300 -0.489 0.000 1.150 63 M CA -2.939 52.156 55.300 -0.342 0.000 1.147 63 M CB 0.048 32.524 32.600 -0.207 0.000 1.498 63 M HN 0.302 nan 8.290 nan 0.000 0.461 64 P HA 0.073 nan 4.420 nan 0.000 0.269 64 P C 0.115 177.283 177.300 -0.222 0.000 1.211 64 P CA -0.059 62.840 63.100 -0.335 0.000 0.781 64 P CB 0.321 31.671 31.700 -0.584 0.000 0.877 65 G N 0.432 109.159 108.800 -0.122 0.000 2.594 65 G HA2 0.408 4.368 3.960 0.000 0.000 0.243 65 G HA3 0.408 4.368 3.960 0.000 0.000 0.243 65 G C -0.254 174.609 174.900 -0.061 0.000 1.229 65 G CA -0.142 44.908 45.100 -0.083 0.000 0.843 65 G HN 0.645 nan 8.290 nan 0.000 0.578 66 A N 0.017 122.814 122.820 -0.038 0.000 2.483 66 A HA 0.599 4.919 4.320 0.000 0.000 0.238 66 A C 1.052 178.638 177.584 0.003 0.000 1.070 66 A CA 0.635 52.665 52.037 -0.012 0.000 0.770 66 A CB 0.210 19.207 19.000 -0.004 0.000 1.008 66 A HN 1.316 nan 8.150 nan 0.000 0.497 67 G N -0.800 108.013 108.800 0.021 0.000 3.039 67 G HA2 0.438 4.398 3.960 0.000 0.000 0.159 67 G HA3 0.438 4.398 3.960 0.000 0.000 0.159 67 G C 0.837 175.759 174.900 0.037 0.000 1.284 67 G CA 0.590 45.708 45.100 0.030 0.000 0.996 67 G HN 1.175 nan 8.290 nan 0.000 0.592 68 T N -1.837 112.743 114.554 0.043 0.000 3.040 68 T HA 0.359 4.709 4.350 0.000 0.000 0.250 68 T C 0.935 175.680 174.700 0.075 0.000 1.058 68 T CA 0.407 62.537 62.100 0.050 0.000 0.988 68 T CB -0.579 68.313 68.868 0.040 0.000 0.993 68 T HN 0.627 nan 8.240 nan 0.000 0.519 69 I N -2.621 118.000 120.570 0.085 0.000 3.239 69 I HA 0.581 4.751 4.170 0.000 0.000 0.314 69 I C -0.320 175.863 176.117 0.111 0.000 1.126 69 I CA -2.025 59.352 61.300 0.128 0.000 0.973 69 I CB 1.634 39.720 38.000 0.143 0.000 1.252 69 I HN -0.080 nan 8.210 nan 0.000 0.463 70 L N 1.393 122.675 121.223 0.099 0.000 3.865 70 L HA -0.223 4.117 4.340 0.000 0.000 0.408 70 L C 0.214 177.146 176.870 0.103 0.000 1.209 70 L CA 0.696 55.470 54.840 -0.111 0.000 0.940 70 L CB -1.880 40.069 42.059 -0.182 0.000 1.971 70 L HN 0.995 nan 8.230 nan 0.000 0.899 71 N N -2.535 116.298 118.700 0.222 0.000 2.184 71 N HA 0.086 4.826 4.740 0.000 0.000 0.206 71 N C 0.302 175.901 175.510 0.147 0.000 1.151 71 N CA -0.117 53.028 53.050 0.159 0.000 0.878 71 N CB 0.567 39.116 38.487 0.103 0.000 1.014 71 N HN 0.217 nan 8.380 nan 0.000 0.512 72 S N 0.569 116.405 115.700 0.225 0.000 2.646 72 S HA 0.217 4.687 4.470 0.000 0.000 0.276 72 S C -0.426 174.038 174.600 -0.227 0.000 1.222 72 S CA -0.522 57.633 58.200 -0.075 0.000 1.014 72 S CB 1.072 64.141 63.200 -0.217 0.000 0.991 72 S HN 0.068 nan 8.310 nan 0.000 0.533 73 D N 1.603 121.749 120.400 -0.423 0.000 2.688 73 D HA 0.191 4.831 4.640 0.000 0.000 0.228 73 D C -0.761 175.225 176.300 -0.523 0.000 1.116 73 D CA 0.274 54.065 54.000 -0.348 0.000 1.023 73 D CB -0.624 40.017 40.800 -0.264 0.000 1.100 73 D HN 0.388 nan 8.370 nan 0.000 0.487 74 F N 0.869 120.671 119.950 -0.246 0.000 2.963 74 F HA 0.186 4.713 4.527 0.000 0.000 0.321 74 F C 0.615 176.356 175.800 -0.098 0.000 1.234 74 F CA -0.826 57.003 58.000 -0.284 0.000 1.296 74 F CB -0.053 38.533 39.000 -0.691 0.000 0.981 74 F HN -0.047 nan 8.300 nan 0.000 0.507 75 N N 1.907 120.651 118.700 0.074 0.000 2.705 75 N HA -0.218 4.522 4.740 0.000 0.000 0.255 75 N C -0.303 175.274 175.510 0.110 0.000 1.008 75 N CA 0.192 53.283 53.050 0.069 0.000 0.742 75 N CB -0.792 37.725 38.487 0.050 0.000 0.906 75 N HN 0.339 nan 8.380 nan 0.000 0.541 76 L N 0.746 122.062 121.223 0.155 0.000 2.578 76 L HA 0.001 4.341 4.340 0.000 0.000 0.279 76 L C 1.048 177.964 176.870 0.076 0.000 1.227 76 L CA 0.844 55.785 54.840 0.168 0.000 0.900 76 L CB 0.293 42.452 42.059 0.166 0.000 1.144 76 L HN 0.227 nan 8.230 nan 0.000 0.496 77 R N 4.918 125.447 120.500 0.049 0.000 2.338 77 R HA 0.435 4.775 4.340 0.000 0.000 0.317 77 R C -1.194 175.122 176.300 0.026 0.000 0.968 77 R CA -0.498 55.616 56.100 0.023 0.000 0.849 77 R CB 0.743 31.044 30.300 0.002 0.000 1.128 77 R HN 0.738 nan 8.270 nan 0.000 0.448 78 Q N 3.169 122.987 119.800 0.030 0.000 2.304 78 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 78 Q C -1.716 174.309 176.000 0.043 0.000 1.035 78 Q CA -0.827 55.002 55.803 0.043 0.000 0.781 78 Q CB 2.929 31.681 28.738 0.023 0.000 1.261 78 Q HN 0.412 nan 8.270 nan 0.000 0.444 79 V N 0.835 120.794 119.914 0.075 0.000 3.012 79 V HA 0.924 5.044 4.120 0.000 0.000 0.307 79 V C -1.851 174.318 176.094 0.125 0.000 1.166 79 V CA -0.385 61.957 62.300 0.070 0.000 0.974 79 V CB 2.208 34.064 31.823 0.055 0.000 1.040 79 V HN 0.874 nan 8.190 nan 0.000 0.428 80 A N 3.601 126.483 122.820 0.103 0.000 2.475 80 A HA 0.860 5.180 4.320 0.000 0.000 0.301 80 A C -1.609 176.046 177.584 0.118 0.000 1.059 80 A CA -0.471 51.659 52.037 0.155 0.000 0.710 80 A CB 1.968 21.037 19.000 0.115 0.000 1.288 80 A HN 0.922 nan 8.150 nan 0.000 0.408 81 D N 0.778 121.267 120.400 0.148 0.000 2.686 81 D HA 0.457 5.097 4.640 0.000 0.000 0.249 81 D C -1.303 175.090 176.300 0.156 0.000 1.260 81 D CA -0.240 53.832 54.000 0.121 0.000 0.910 81 D CB 0.853 41.709 40.800 0.093 0.000 1.323 81 D HN 0.405 nan 8.370 nan 0.000 0.561 82 N N 2.590 121.383 118.700 0.155 0.000 2.321 82 N HA 0.252 4.992 4.740 0.000 0.000 0.299 82 N C -1.403 174.195 175.510 0.148 0.000 1.048 82 N CA -0.623 52.542 53.050 0.193 0.000 0.836 82 N CB 2.000 40.635 38.487 0.248 0.000 1.269 82 N HN 0.404 nan 8.380 nan 0.000 0.486 83 D N 2.560 123.041 120.400 0.135 0.000 2.473 83 D HA 0.229 4.869 4.640 0.000 0.000 0.226 83 D C 0.867 177.222 176.300 0.092 0.000 1.089 83 D CA -0.389 53.664 54.000 0.090 0.000 0.883 83 D CB 0.660 41.492 40.800 0.054 0.000 1.029 83 D HN 0.430 nan 8.370 nan 0.000 0.517 84 L N 2.320 123.612 121.223 0.115 0.000 2.376 84 L HA -0.010 4.330 4.340 0.000 0.000 0.219 84 L C 2.025 178.940 176.870 0.075 0.000 1.133 84 L CA 0.487 55.413 54.840 0.144 0.000 0.816 84 L CB 0.071 42.223 42.059 0.154 0.000 0.933 84 L HN 0.293 nan 8.230 nan 0.000 0.449 85 E N 0.676 120.898 120.200 0.038 0.000 2.112 85 E HA -0.101 4.249 4.350 0.000 0.000 0.190 85 E C 1.878 178.458 176.600 -0.034 0.000 0.979 85 E CA 0.915 57.321 56.400 0.010 0.000 0.814 85 E CB 0.147 29.856 29.700 0.014 0.000 0.762 85 E HN 0.478 nan 8.360 nan 0.000 0.460 86 K N -0.554 119.814 120.400 -0.052 0.000 2.356 86 K HA 0.120 4.440 4.320 0.000 0.000 0.195 86 K C 0.706 177.174 176.600 -0.219 0.000 1.037 86 K CA 0.579 56.810 56.287 -0.094 0.000 1.014 86 K CB 0.709 33.177 32.500 -0.053 0.000 0.815 86 K HN 0.148 nan 8.250 nan 0.000 0.507 87 G N 2.434 111.040 108.800 -0.323 0.000 2.303 87 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 87 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 87 G C -0.300 174.301 174.900 -0.499 0.000 1.106 87 G CA -0.279 44.281 45.100 -0.900 0.000 0.900 87 G HN 0.199 nan 8.290 nan 0.000 0.495 88 I N 0.136 120.663 120.570 -0.072 0.000 2.436 88 I HA 0.514 4.684 4.170 0.000 0.000 0.289 88 I C 0.266 176.538 176.117 0.258 0.000 1.010 88 I CA -0.977 60.385 61.300 0.102 0.000 1.098 88 I CB 1.794 39.834 38.000 0.066 0.000 1.266 88 I HN 0.009 nan 8.210 nan 0.000 0.434 89 L N 5.953 127.391 121.223 0.359 0.000 2.319 89 L HA 0.489 4.829 4.340 0.000 0.000 0.281 89 L C -0.526 176.581 176.870 0.396 0.000 1.005 89 L CA -0.369 54.731 54.840 0.433 0.000 0.828 89 L CB 1.456 43.842 42.059 0.546 0.000 1.227 89 L HN 0.601 nan 8.230 nan 0.000 0.415 90 N N 3.979 122.870 118.700 0.319 0.000 2.443 90 N HA 0.685 5.425 4.740 0.000 0.000 0.269 90 N C -1.278 174.381 175.510 0.248 0.000 0.985 90 N CA -0.520 52.631 53.050 0.167 0.000 0.921 90 N CB 1.174 39.725 38.487 0.107 0.000 1.195 90 N HN 0.434 nan 8.380 nan 0.000 0.492 91 F N 0.875 120.890 119.950 0.108 0.000 2.645 91 F HA 0.681 5.208 4.527 0.000 0.000 0.310 91 F C -0.998 174.851 175.800 0.082 0.000 1.102 91 F CA -1.083 56.969 58.000 0.088 0.000 0.952 91 F CB 1.247 40.301 39.000 0.091 0.000 1.326 91 F HN 0.239 nan 8.300 nan 0.000 0.456 92 S N 1.281 117.131 115.700 0.249 0.000 2.536 92 S HA 0.732 5.202 4.470 0.000 0.000 0.287 92 S C -1.451 173.266 174.600 0.196 0.000 1.101 92 S CA -0.818 57.483 58.200 0.167 0.000 0.950 92 S CB 2.061 65.327 63.200 0.110 0.000 1.056 92 S HN 1.020 nan 8.310 nan 0.000 0.481 93 K N 1.300 121.798 120.400 0.164 0.000 2.615 93 K HA 0.682 5.002 4.320 0.000 0.000 0.249 93 K C -1.633 174.965 176.600 -0.004 0.000 0.977 93 K CA -0.441 55.905 56.287 0.098 0.000 0.833 93 K CB 1.470 34.064 32.500 0.157 0.000 1.208 93 K HN 1.099 nan 8.250 nan 0.000 0.443 94 A N 3.775 126.552 122.820 -0.071 0.000 2.566 94 A HA 0.393 4.713 4.320 0.000 0.000 0.297 94 A C -1.761 175.766 177.584 -0.095 0.000 1.059 94 A CA -0.712 51.225 52.037 -0.167 0.000 0.691 94 A CB 0.580 19.480 19.000 -0.167 0.000 1.282 94 A HN 0.665 nan 8.150 nan 0.000 0.401 95 Y N 1.254 121.469 120.300 -0.142 0.000 2.497 95 Y HA 0.235 4.785 4.550 0.000 0.000 0.334 95 Y C 1.415 177.250 175.900 -0.109 0.000 1.199 95 Y CA -0.207 57.821 58.100 -0.121 0.000 1.425 95 Y CB 1.017 39.321 38.460 -0.261 0.000 1.291 95 Y HN 0.374 nan 8.280 nan 0.000 0.562 96 V N 0.552 120.535 119.914 0.115 0.000 3.085 96 V HA -0.085 4.035 4.120 0.000 0.000 0.245 96 V C 0.710 176.815 176.094 0.018 0.000 1.114 96 V CA 0.683 63.001 62.300 0.030 0.000 1.108 96 V CB 0.449 32.285 31.823 0.021 0.000 0.798 96 V HN 0.614 nan 8.190 nan 0.000 0.471 97 S N 1.527 117.252 115.700 0.043 0.000 4.183 97 S HA 0.313 4.783 4.470 0.000 0.000 0.195 97 S C 1.228 175.777 174.600 -0.085 0.000 1.421 97 S CA -0.042 58.172 58.200 0.024 0.000 0.920 97 S CB -0.188 63.094 63.200 0.137 0.000 1.525 97 S HN 0.320 nan 8.310 nan 0.000 0.447 98 L N 0.540 121.720 121.223 -0.072 0.000 2.156 98 L HA -0.080 4.260 4.340 0.000 0.000 0.208 98 L C 1.855 178.621 176.870 -0.173 0.000 1.095 98 L CA 0.776 55.566 54.840 -0.082 0.000 0.770 98 L CB -0.352 41.700 42.059 -0.011 0.000 0.914 98 L HN 0.298 nan 8.230 nan 0.000 0.439 99 D N 0.404 120.717 120.400 -0.145 0.000 2.104 99 D HA -0.202 4.438 4.640 0.000 0.000 0.194 99 D C 1.752 177.935 176.300 -0.195 0.000 0.994 99 D CA 1.374 55.270 54.000 -0.174 0.000 0.830 99 D CB -0.222 40.516 40.800 -0.104 0.000 0.959 99 D HN 0.273 nan 8.370 nan 0.000 0.452 100 D N -0.638 119.690 120.400 -0.120 0.000 2.144 100 D HA -0.155 4.485 4.640 0.000 0.000 0.200 100 D C 1.950 178.161 176.300 -0.148 0.000 0.978 100 D CA 0.533 54.512 54.000 -0.035 0.000 0.833 100 D CB -0.401 40.498 40.800 0.165 0.000 0.961 100 D HN 0.243 nan 8.370 nan 0.000 0.470 101 Y N 2.235 122.092 120.300 -0.738 0.000 2.145 101 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 101 Y C 2.205 177.788 175.900 -0.529 0.000 1.145 101 Y CA 1.456 58.965 58.100 -0.985 0.000 1.148 101 Y CB -0.201 37.556 38.460 -1.172 0.000 0.981 101 Y HN -0.163 nan 8.280 nan 0.000 0.507 102 R N -1.006 119.007 120.500 -0.811 0.000 2.091 102 R HA -0.149 4.191 4.340 0.000 0.000 0.238 102 R C 2.106 177.942 176.300 -0.774 0.000 1.136 102 R CA 1.952 57.205 56.100 -1.413 0.000 0.959 102 R CB -0.773 28.755 30.300 -1.286 0.000 0.856 102 R HN 0.293 nan 8.270 nan 0.000 0.437 103 T N 0.850 115.153 114.554 -0.419 0.000 2.867 103 T HA -0.088 4.262 4.350 0.000 0.000 0.268 103 T C 1.866 176.493 174.700 -0.121 0.000 1.057 103 T CA 1.239 63.207 62.100 -0.220 0.000 1.136 103 T CB -0.130 68.659 68.868 -0.131 0.000 0.874 103 T HN 0.371 nan 8.240 nan 0.000 0.466 104 A N 1.053 123.830 122.820 -0.072 0.000 2.070 104 A HA 0.428 4.748 4.320 0.000 0.000 0.220 104 A C 1.787 179.401 177.584 0.050 0.000 1.159 104 A CA 1.287 53.352 52.037 0.048 0.000 0.656 104 A CB -0.883 18.236 19.000 0.200 0.000 0.800 104 A HN 1.045 nan 8.150 nan 0.000 0.453 105 A N -2.605 120.218 122.820 0.004 0.000 2.791 105 A HA 0.100 4.420 4.320 0.000 0.000 0.292 105 A C 0.644 178.332 177.584 0.173 0.000 1.487 105 A CA 1.175 53.285 52.037 0.121 0.000 0.760 105 A CB -1.938 17.100 19.000 0.063 0.000 1.031 105 A HN 2.179 nan 8.150 nan 0.000 0.503 106 A N -0.032 122.909 122.820 0.202 0.000 3.409 106 A HA 0.636 4.956 4.320 0.000 0.000 0.282 106 A C -1.959 175.742 177.584 0.195 0.000 1.064 106 A CA -0.408 51.733 52.037 0.173 0.000 0.889 106 A CB 0.582 19.686 19.000 0.173 0.000 1.251 106 A HN 0.552 nan 8.150 nan 0.000 0.538 107 P HA 0.143 nan 4.420 nan 0.000 0.268 107 P C -0.420 176.981 177.300 0.167 0.000 1.205 107 P CA 0.325 63.424 63.100 -0.002 0.000 0.771 107 P CB 0.763 32.169 31.700 -0.490 0.000 0.858 108 E N 1.994 122.422 120.200 0.379 0.000 1.856 108 E HA 0.041 4.391 4.350 0.000 0.000 0.263 108 E C 0.836 177.569 176.600 0.222 0.000 1.137 108 E CA -0.019 56.572 56.400 0.318 0.000 1.007 108 E CB 0.122 30.074 29.700 0.420 0.000 1.117 108 E HN 0.432 nan 8.360 nan 0.000 0.438 109 Q N 0.475 120.323 119.800 0.080 0.000 2.398 109 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 109 Q C 0.091 176.036 176.000 -0.091 0.000 0.932 109 Q CA 0.703 56.498 55.803 -0.014 0.000 0.916 109 Q CB 0.737 29.450 28.738 -0.042 0.000 1.024 109 Q HN 0.173 nan 8.270 nan 0.000 0.504 110 T N 0.242 114.763 114.554 -0.054 0.000 2.928 110 T HA 0.635 4.985 4.350 0.000 0.000 0.296 110 T C -0.438 174.236 174.700 -0.042 0.000 1.000 110 T CA -0.255 61.804 62.100 -0.068 0.000 0.989 110 T CB 1.795 70.642 68.868 -0.035 0.000 1.005 110 T HN 0.368 nan 8.240 nan 0.000 0.442 111 G N 1.411 110.171 108.800 -0.067 0.000 2.327 111 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 111 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 111 G C -1.296 173.582 174.900 -0.037 0.000 1.290 111 G CA -0.774 44.310 45.100 -0.027 0.000 0.857 111 G HN 0.589 nan 8.290 nan 0.000 0.520 112 T N 1.250 115.804 114.554 0.000 0.000 2.733 112 T HA 0.425 4.775 4.350 0.000 0.000 0.294 112 T C 1.767 176.487 174.700 0.034 0.000 0.956 112 T CA 0.290 62.399 62.100 0.015 0.000 0.987 112 T CB 1.323 70.207 68.868 0.026 0.000 0.920 112 T HN 1.474 nan 8.240 nan 0.000 0.470 113 V N 1.100 121.041 119.914 0.045 0.000 2.719 113 V HA 0.560 4.680 4.120 0.000 0.000 0.252 113 V C 0.740 176.901 176.094 0.112 0.000 1.065 113 V CA 0.931 63.289 62.300 0.097 0.000 1.086 113 V CB -0.871 31.034 31.823 0.137 0.000 0.700 113 V HN 0.964 nan 8.190 nan 0.000 0.467 114 A N -1.219 121.663 122.820 0.104 0.000 2.586 114 A HA 0.745 5.065 4.320 0.000 0.000 0.291 114 A C -1.304 176.309 177.584 0.048 0.000 1.062 114 A CA -0.171 51.904 52.037 0.064 0.000 0.666 114 A CB 1.636 20.685 19.000 0.081 0.000 1.281 114 A HN 0.504 nan 8.150 nan 0.000 0.421 115 V N 0.555 120.466 119.914 -0.005 0.000 2.638 115 V HA 0.631 4.751 4.120 0.000 0.000 0.306 115 V C -0.769 175.291 176.094 -0.056 0.000 1.052 115 V CA -0.569 61.725 62.300 -0.010 0.000 0.885 115 V CB 1.809 33.624 31.823 -0.013 0.000 0.999 115 V HN 0.845 nan 8.190 nan 0.000 0.424 116 V N 4.699 124.565 119.914 -0.079 0.000 2.407 116 V HA 0.457 4.577 4.120 0.000 0.000 0.291 116 V C -0.095 175.778 176.094 -0.369 0.000 1.018 116 V CA -0.962 61.182 62.300 -0.260 0.000 0.842 116 V CB 1.668 33.292 31.823 -0.332 0.000 0.996 116 V HN 0.811 nan 8.190 nan 0.000 0.426 117 K N 4.254 124.398 120.400 -0.426 0.000 2.143 117 K HA 0.684 5.004 4.320 0.000 0.000 0.272 117 K C -1.324 174.895 176.600 -0.636 0.000 1.001 117 K CA -0.201 55.882 56.287 -0.339 0.000 0.915 117 K CB 1.352 33.748 32.500 -0.173 0.000 1.047 117 K HN 0.470 nan 8.250 nan 0.000 0.458 118 F N 1.574 121.407 119.950 -0.194 0.000 2.518 118 F HA 0.310 4.837 4.527 0.000 0.000 0.323 118 F C 0.233 175.948 175.800 -0.141 0.000 1.129 118 F CA -0.920 56.945 58.000 -0.225 0.000 0.920 118 F CB 1.751 40.609 39.000 -0.237 0.000 1.160 118 F HN 0.240 nan 8.300 nan 0.000 0.440 119 K N 2.659 123.083 120.400 0.041 0.000 2.276 119 K HA 0.480 4.800 4.320 0.000 0.000 0.283 119 K C -0.920 175.706 176.600 0.043 0.000 1.044 119 K CA -0.408 55.895 56.287 0.027 0.000 0.944 119 K CB 0.989 33.490 32.500 0.001 0.000 1.012 119 K HN 0.496 nan 8.250 nan 0.000 0.472 120 V N 7.453 127.382 119.914 0.026 0.000 2.405 120 V HA 0.026 4.146 4.120 0.000 0.000 0.264 120 V C 1.246 177.348 176.094 0.014 0.000 1.048 120 V CA -0.040 62.269 62.300 0.015 0.000 0.966 120 V CB 0.648 32.473 31.823 0.004 0.000 1.015 120 V HN 0.836 nan 8.190 nan 0.000 0.477 121 L N 3.625 124.859 121.223 0.019 0.000 2.162 121 L HA 0.189 4.529 4.340 0.000 0.000 0.205 121 L C 0.874 177.751 176.870 0.012 0.000 1.086 121 L CA 1.046 55.898 54.840 0.020 0.000 0.778 121 L CB -0.105 41.972 42.059 0.031 0.000 0.928 121 L HN 0.517 nan 8.230 nan 0.000 0.446 122 K N 0.164 120.569 120.400 0.007 0.000 2.464 122 K HA 0.285 4.605 4.320 0.000 0.000 0.253 122 K C -1.001 175.597 176.600 -0.004 0.000 0.933 122 K CA -0.687 55.602 56.287 0.002 0.000 0.801 122 K CB 2.545 35.046 32.500 0.002 0.000 1.271 122 K HN -0.289 nan 8.250 nan 0.000 0.430 123 E N 2.869 123.066 120.200 -0.005 0.000 1.893 123 E HA 0.041 4.391 4.350 0.000 0.000 0.269 123 E C -1.274 175.319 176.600 -0.011 0.000 1.129 123 E CA 0.143 56.537 56.400 -0.009 0.000 0.904 123 E CB 0.284 29.980 29.700 -0.007 0.000 1.077 123 E HN 0.475 nan 8.360 nan 0.000 0.407 124 E N 2.398 122.589 120.200 -0.016 0.000 2.352 124 E HA 0.256 4.606 4.350 0.000 0.000 0.280 124 E C -1.031 175.554 176.600 -0.025 0.000 0.930 124 E CA -0.753 55.636 56.400 -0.018 0.000 0.765 124 E CB 1.108 30.798 29.700 -0.016 0.000 1.219 124 E HN 0.291 nan 8.360 nan 0.000 0.434 125 T N 2.057 116.596 114.554 -0.025 0.000 2.908 125 T HA 0.250 4.600 4.350 0.000 0.000 0.301 125 T C -0.288 174.389 174.700 -0.038 0.000 1.019 125 T CA 0.340 62.421 62.100 -0.031 0.000 1.152 125 T CB 0.720 69.572 68.868 -0.026 0.000 0.966 125 T HN 0.314 nan 8.240 nan 0.000 0.540 126 S N 1.419 117.089 115.700 -0.051 0.000 2.547 126 S HA 0.572 5.042 4.470 0.000 0.000 0.270 126 S C -1.030 173.521 174.600 -0.082 0.000 1.150 126 S CA -0.784 57.379 58.200 -0.063 0.000 0.850 126 S CB 1.516 64.675 63.200 -0.068 0.000 1.118 126 S HN 0.589 nan 8.310 nan 0.000 0.461 127 S N 2.183 117.833 115.700 -0.083 0.000 2.501 127 S HA 0.663 5.133 4.470 0.000 0.000 0.301 127 S C -0.796 173.732 174.600 -0.121 0.000 1.096 127 S CA -0.565 57.580 58.200 -0.091 0.000 1.063 127 S CB 0.898 64.059 63.200 -0.064 0.000 1.042 127 S HN 0.580 nan 8.310 nan 0.000 0.494 128 I N 2.545 123.024 120.570 -0.150 0.000 2.355 128 I HA 0.386 4.556 4.170 0.000 0.000 0.288 128 I C -0.089 175.936 176.117 -0.153 0.000 0.999 128 I CA -0.036 61.163 61.300 -0.168 0.000 1.163 128 I CB 1.509 39.358 38.000 -0.253 0.000 1.316 128 I HN 0.474 nan 8.210 nan 0.000 0.454 129 S N 4.896 120.530 115.700 -0.111 0.000 2.671 129 S HA 0.650 5.120 4.470 0.000 0.000 0.299 129 S C -0.685 173.845 174.600 -0.118 0.000 1.116 129 S CA -0.666 57.464 58.200 -0.117 0.000 0.912 129 S CB 1.614 64.801 63.200 -0.021 0.000 1.130 129 S HN 0.274 nan 8.310 nan 0.000 0.501 130 F N 1.579 121.560 119.950 0.051 0.000 2.422 130 F HA 0.537 5.064 4.527 0.000 0.000 0.333 130 F C 0.685 176.500 175.800 0.025 0.000 1.095 130 F CA -0.636 57.391 58.000 0.044 0.000 1.038 130 F CB 1.383 40.404 39.000 0.036 0.000 1.156 130 F HN 0.645 nan 8.300 nan 0.000 0.483 131 E N 0.565 120.901 120.200 0.226 0.000 2.390 131 E HA 0.317 4.667 4.350 0.000 0.000 0.277 131 E C -1.976 174.665 176.600 0.069 0.000 0.939 131 E CA -1.158 55.311 56.400 0.115 0.000 0.769 131 E CB 1.657 31.404 29.700 0.077 0.000 1.251 131 E HN 0.284 nan 8.360 nan 0.000 0.450 132 D N 0.889 121.313 120.400 0.039 0.000 2.378 132 D HA 0.281 4.921 4.640 0.000 0.000 0.238 132 D C -0.437 175.874 176.300 0.017 0.000 1.180 132 D CA 0.696 54.706 54.000 0.016 0.000 0.895 132 D CB 1.415 42.218 40.800 0.005 0.000 1.192 132 D HN 0.462 nan 8.370 nan 0.000 0.438 133 T N -2.137 112.423 114.554 0.010 0.000 2.942 133 T HA 0.238 4.588 4.350 0.000 0.000 0.327 133 T C 1.021 175.726 174.700 0.009 0.000 1.360 133 T CA -0.287 61.821 62.100 0.013 0.000 1.055 133 T CB 1.034 69.914 68.868 0.019 0.000 1.261 133 T HN 0.340 nan 8.240 nan 0.000 0.485 134 T N 0.930 115.490 114.554 0.010 0.000 2.929 134 T HA -0.033 4.317 4.350 0.000 0.000 0.271 134 T C 1.862 176.569 174.700 0.011 0.000 1.085 134 T CA 1.655 63.761 62.100 0.009 0.000 1.125 134 T CB -0.408 68.466 68.868 0.009 0.000 0.874 134 T HN 0.448 nan 8.240 nan 0.000 0.494 135 S N 0.578 116.287 115.700 0.014 0.000 2.481 135 S HA 0.137 4.607 4.470 0.000 0.000 0.231 135 S C 0.719 175.327 174.600 0.014 0.000 0.996 135 S CA 0.282 58.493 58.200 0.017 0.000 0.942 135 S CB -0.020 63.194 63.200 0.023 0.000 0.768 135 S HN 0.480 nan 8.310 nan 0.000 0.520 136 V N 2.558 122.476 119.914 0.007 0.000 2.383 136 V HA 0.231 4.351 4.120 0.000 0.000 0.261 136 V C -2.148 173.943 176.094 -0.005 0.000 0.987 136 V CA -1.290 61.010 62.300 -0.000 0.000 0.853 136 V CB 1.010 32.823 31.823 -0.016 0.000 1.095 136 V HN 0.079 nan 8.190 nan 0.000 0.461 137 P HA -0.060 nan 4.420 nan 0.000 0.221 137 P C 1.036 178.331 177.300 -0.008 0.000 1.145 137 P CA 1.113 64.212 63.100 -0.001 0.000 0.795 137 P CB 0.217 31.919 31.700 0.005 0.000 0.775 138 N N -0.607 118.087 118.700 -0.010 0.000 2.398 138 N HA 0.098 4.838 4.740 0.000 0.000 0.188 138 N C 0.616 176.101 175.510 -0.042 0.000 1.122 138 N CA 0.057 53.095 53.050 -0.021 0.000 0.866 138 N CB -0.103 38.375 38.487 -0.015 0.000 0.970 138 N HN 0.081 nan 8.380 nan 0.000 0.462 139 A N 0.869 123.662 122.820 -0.045 0.000 2.445 139 A HA 0.299 4.619 4.320 0.000 0.000 0.242 139 A C 0.317 177.867 177.584 -0.057 0.000 1.075 139 A CA 0.002 52.002 52.037 -0.062 0.000 0.777 139 A CB 0.082 19.046 19.000 -0.060 0.000 1.013 139 A HN 0.203 nan 8.150 nan 0.000 0.493 140 I N 2.105 122.637 120.570 -0.063 0.000 2.337 140 I HA 0.184 4.354 4.170 0.000 0.000 0.285 140 I C -0.552 175.525 176.117 -0.067 0.000 1.041 140 I CA -0.252 60.996 61.300 -0.087 0.000 1.199 140 I CB 0.612 38.512 38.000 -0.168 0.000 1.370 140 I HN 0.671 nan 8.210 nan 0.000 0.470 141 D N 5.613 125.990 120.400 -0.040 0.000 2.697 141 D HA -0.198 4.442 4.640 0.000 0.000 0.235 141 D C 1.143 177.452 176.300 0.015 0.000 1.167 141 D CA 1.693 55.699 54.000 0.009 0.000 0.656 141 D CB -0.940 39.882 40.800 0.037 0.000 1.025 141 D HN 1.092 nan 8.370 nan 0.000 0.419 142 G N -0.959 107.824 108.800 -0.028 0.000 2.143 142 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 142 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 142 G C 0.384 175.134 174.900 -0.250 0.000 0.981 142 G CA 0.971 46.033 45.100 -0.063 0.000 0.665 142 G HN 1.196 nan 8.290 nan 0.000 0.528 143 T N -2.486 111.922 114.554 -0.242 0.000 2.861 143 T HA 0.722 5.072 4.350 0.000 0.000 0.287 143 T C -0.699 173.898 174.700 -0.172 0.000 1.003 143 T CA -0.490 61.427 62.100 -0.305 0.000 0.977 143 T CB 2.957 71.643 68.868 -0.303 0.000 0.996 143 T HN 0.908 nan 8.240 nan 0.000 0.448 144 V N 4.442 124.209 119.914 -0.244 0.000 2.482 144 V HA 0.484 4.604 4.120 0.000 0.000 0.295 144 V C -0.446 175.359 176.094 -0.482 0.000 1.026 144 V CA -0.820 61.282 62.300 -0.330 0.000 0.856 144 V CB 1.377 32.980 31.823 -0.368 0.000 1.001 144 V HN 0.876 nan 8.190 nan 0.000 0.424 145 L N 4.848 125.796 121.223 -0.459 0.000 2.334 145 L HA 0.687 5.027 4.340 0.000 0.000 0.276 145 L C -0.943 175.614 176.870 -0.522 0.000 1.014 145 L CA -0.364 54.254 54.840 -0.371 0.000 0.815 145 L CB 1.783 43.681 42.059 -0.268 0.000 1.268 145 L HN 0.434 nan 8.230 nan 0.000 0.428 146 F N 0.143 120.045 119.950 -0.080 0.000 2.492 146 F HA 0.346 4.873 4.527 0.000 0.000 0.327 146 F C 0.310 176.047 175.800 -0.105 0.000 1.079 146 F CA -0.858 57.086 58.000 -0.094 0.000 0.967 146 F CB 1.651 40.574 39.000 -0.128 0.000 1.169 146 F HN 0.518 nan 8.300 nan 0.000 0.472 147 D N 0.069 120.575 120.400 0.177 0.000 2.478 147 D HA 0.074 4.715 4.640 0.000 0.000 0.263 147 D C 0.383 176.832 176.300 0.250 0.000 1.153 147 D CA -0.760 53.315 54.000 0.124 0.000 1.038 147 D CB 0.368 41.214 40.800 0.076 0.000 1.120 147 D HN 0.569 nan 8.370 nan 0.000 0.564 148 W N -0.334 121.012 121.300 0.077 0.000 3.180 148 W HA 0.282 4.942 4.660 -0.000 0.000 0.254 148 W C 0.003 176.538 176.519 0.025 0.000 1.318 148 W CA -0.619 56.775 57.345 0.082 0.000 1.608 148 W CB -1.470 27.998 29.460 0.014 0.000 1.124 148 W HN 0.125 nan 8.180 nan 0.000 0.694 149 N N 0.706 119.626 118.700 0.367 0.000 2.336 149 N HA 0.134 4.874 4.740 0.000 0.000 0.189 149 N C 1.706 177.280 175.510 0.107 0.000 1.113 149 N CA 1.203 54.354 53.050 0.169 0.000 0.858 149 N CB 0.144 38.726 38.487 0.159 0.000 0.970 149 N HN 0.368 nan 8.380 nan 0.000 0.471 150 G N 0.758 109.630 108.800 0.121 0.000 2.157 150 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 150 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 150 G C -0.487 174.488 174.900 0.125 0.000 0.979 150 G CA -0.124 45.003 45.100 0.045 0.000 0.650 150 G HN 0.256 nan 8.290 nan 0.000 0.529 151 D N 0.295 120.804 120.400 0.183 0.000 2.253 151 D HA 0.428 5.068 4.640 0.000 0.000 0.249 151 D C 0.963 177.425 176.300 0.269 0.000 1.049 151 D CA -0.416 53.702 54.000 0.197 0.000 0.929 151 D CB 0.736 41.613 40.800 0.129 0.000 1.176 151 D HN 0.283 nan 8.370 nan 0.000 0.437 152 R N 0.926 121.552 120.500 0.211 0.000 2.590 152 R HA 0.257 4.597 4.340 0.000 0.000 0.274 152 R C 0.097 176.415 176.300 0.030 0.000 1.061 152 R CA -0.166 55.959 56.100 0.041 0.000 1.081 152 R CB 0.586 30.874 30.300 -0.020 0.000 0.984 152 R HN 0.340 nan 8.270 nan 0.000 0.448 153 I N 3.716 124.278 120.570 -0.013 0.000 2.281 153 I HA -0.041 4.129 4.170 0.000 0.000 0.293 153 I C 1.512 177.695 176.117 0.110 0.000 1.085 153 I CA 0.154 61.482 61.300 0.047 0.000 1.257 153 I CB 1.025 39.038 38.000 0.022 0.000 1.430 153 I HN 0.588 nan 8.210 nan 0.000 0.489 154 Q N 4.531 124.377 119.800 0.077 0.000 2.425 154 Q HA 0.112 4.452 4.340 0.000 0.000 0.204 154 Q C -0.099 175.913 176.000 0.020 0.000 0.933 154 Q CA 0.421 56.251 55.803 0.045 0.000 0.939 154 Q CB 0.732 29.482 28.738 0.020 0.000 1.044 154 Q HN 0.614 nan 8.270 nan 0.000 0.513 155 S N -2.555 113.178 115.700 0.055 0.000 2.587 155 S HA 0.535 5.005 4.470 0.000 0.000 0.269 155 S C -0.398 174.231 174.600 0.048 0.000 1.154 155 S CA 0.247 58.438 58.200 -0.014 0.000 0.824 155 S CB 1.178 64.371 63.200 -0.013 0.000 1.118 155 S HN 0.525 nan 8.310 nan 0.000 0.462 156 G N 1.124 109.909 108.800 -0.024 0.000 2.132 156 G HA2 -0.160 3.800 3.960 0.000 0.000 0.234 156 G HA3 -0.160 3.800 3.960 0.000 0.000 0.234 156 G C -0.482 174.482 174.900 0.106 0.000 0.989 156 G CA 0.787 45.907 45.100 0.033 0.000 0.676 156 G HN 1.667 nan 8.290 nan 0.000 0.522 157 Y N -0.789 119.493 120.300 -0.029 0.000 2.524 157 Y HA 0.830 5.380 4.550 0.000 0.000 0.347 157 Y C 0.063 175.948 175.900 -0.025 0.000 1.005 157 Y CA -1.108 56.974 58.100 -0.031 0.000 1.025 157 Y CB 0.991 39.426 38.460 -0.042 0.000 1.275 157 Y HN 0.118 nan 8.280 nan 0.000 0.460 158 S N 1.382 117.145 115.700 0.104 0.000 2.601 158 S HA 0.559 5.029 4.470 0.000 0.000 0.271 158 S C -0.758 173.929 174.600 0.144 0.000 1.305 158 S CA -0.732 57.496 58.200 0.048 0.000 1.022 158 S CB 1.316 64.546 63.200 0.050 0.000 0.940 158 S HN 0.531 nan 8.310 nan 0.000 0.525 159 V N 3.818 123.786 119.914 0.090 0.000 2.304 159 V HA 0.360 4.480 4.120 0.000 0.000 0.278 159 V C -0.518 175.662 176.094 0.143 0.000 1.018 159 V CA -0.357 62.043 62.300 0.166 0.000 0.814 159 V CB 0.538 32.447 31.823 0.144 0.000 1.021 159 V HN 0.715 nan 8.190 nan 0.000 0.440 160 I N 6.383 127.042 120.570 0.148 0.000 2.291 160 I HA 0.580 4.750 4.170 0.000 0.000 0.290 160 I C -0.083 176.079 176.117 0.075 0.000 1.050 160 I CA -0.041 61.312 61.300 0.089 0.000 1.245 160 I CB 0.854 38.893 38.000 0.064 0.000 1.405 160 I HN 0.839 nan 8.210 nan 0.000 0.478 161 Q N 6.969 126.797 119.800 0.047 0.000 2.666 161 Q HA 0.536 4.876 4.340 0.000 0.000 0.276 161 Q C -3.065 172.934 176.000 -0.002 0.000 0.952 161 Q CA -1.323 54.476 55.803 -0.007 0.000 0.850 161 Q CB 0.896 29.621 28.738 -0.022 0.000 1.512 161 Q HN 0.217 nan 8.270 nan 0.000 0.395 162 P HA 0.584 nan 4.420 nan 0.000 0.279 162 P C -1.043 176.215 177.300 -0.071 0.000 1.252 162 P CA -0.495 62.564 63.100 -0.068 0.000 0.811 162 P CB 1.027 32.692 31.700 -0.057 0.000 1.035 163 A N 1.363 124.122 122.820 -0.100 0.000 2.328 163 A HA 0.509 4.829 4.320 0.000 0.000 0.284 163 A C -0.270 177.263 177.584 -0.084 0.000 1.160 163 A CA -0.511 51.477 52.037 -0.083 0.000 0.818 163 A CB 0.322 19.268 19.000 -0.090 0.000 1.087 163 A HN 0.345 nan 8.150 nan 0.000 0.504 164 V N 3.815 123.690 119.914 -0.064 0.000 2.448 164 V HA 0.400 4.520 4.120 0.000 0.000 0.295 164 V C -0.479 175.580 176.094 -0.058 0.000 1.025 164 V CA -0.430 61.833 62.300 -0.062 0.000 0.859 164 V CB 1.365 33.160 31.823 -0.046 0.000 0.988 164 V HN 0.830 nan 8.190 nan 0.000 0.431 165 I N 4.642 125.171 120.570 -0.069 0.000 2.460 165 I HA 0.573 4.743 4.170 0.000 0.000 0.298 165 I C 0.562 176.652 176.117 -0.045 0.000 0.989 165 I CA 0.361 61.627 61.300 -0.057 0.000 1.173 165 I CB 1.204 39.160 38.000 -0.073 0.000 1.338 165 I HN 0.727 nan 8.210 nan 0.000 0.456 166 N N 5.182 123.862 118.700 -0.033 0.000 2.780 166 N HA -0.186 4.554 4.740 0.000 0.000 0.248 166 N C 0.837 176.332 175.510 -0.024 0.000 1.102 166 N CA 0.707 53.741 53.050 -0.026 0.000 0.697 166 N CB -0.857 37.615 38.487 -0.026 0.000 1.028 166 N HN 0.596 nan 8.380 nan 0.000 0.554 167 L N 0.237 121.445 121.223 -0.024 0.000 1.989 167 L HA -0.090 4.250 4.340 0.000 0.000 0.211 167 L C 0.352 177.212 176.870 -0.016 0.000 1.071 167 L CA 2.192 57.020 54.840 -0.020 0.000 0.749 167 L CB -0.317 41.730 42.059 -0.020 0.000 0.890 167 L HN 0.188 nan 8.230 nan 0.000 0.431 168 D N 0.345 120.736 120.400 -0.015 0.000 2.175 168 D HA 0.434 5.074 4.640 0.000 0.000 0.248 168 D C -0.057 176.235 176.300 -0.012 0.000 1.047 168 D CA -0.023 53.970 54.000 -0.012 0.000 0.883 168 D CB 1.842 42.636 40.800 -0.010 0.000 1.180 168 D HN 0.161 nan 8.370 nan 0.000 0.438 169 M N 1.234 120.828 119.600 -0.011 0.000 2.446 169 M HA 0.350 4.830 4.480 0.000 0.000 0.294 169 M C -0.760 175.535 176.300 -0.008 0.000 1.158 169 M CA -0.994 54.300 55.300 -0.010 0.000 0.899 169 M CB 2.379 34.973 32.600 -0.011 0.000 1.687 169 M HN 0.051 nan 8.290 nan 0.000 0.455 170 I N 3.142 123.707 120.570 -0.007 0.000 2.243 170 I HA 0.248 4.418 4.170 0.000 0.000 0.297 170 I C -0.146 175.968 176.117 -0.005 0.000 1.161 170 I CA 0.484 61.781 61.300 -0.005 0.000 1.298 170 I CB -0.414 37.583 38.000 -0.005 0.000 1.475 170 I HN 0.464 nan 8.210 nan 0.000 0.561 171 K N 4.801 125.198 120.400 -0.005 0.000 2.619 171 K HA 0.681 5.001 4.320 0.000 0.000 0.251 171 K C -1.097 175.500 176.600 -0.004 0.000 0.987 171 K CA -0.592 55.692 56.287 -0.005 0.000 0.844 171 K CB 1.415 33.911 32.500 -0.005 0.000 1.237 171 K HN 0.424 nan 8.250 nan 0.000 0.447 172 A N 2.637 125.455 122.820 -0.003 0.000 2.451 172 A HA 0.433 4.753 4.320 0.000 0.000 0.266 172 A C -0.163 177.419 177.584 -0.003 0.000 1.119 172 A CA 0.245 52.280 52.037 -0.003 0.000 0.786 172 A CB 0.580 19.578 19.000 -0.003 0.000 1.061 172 A HN 0.674 nan 8.150 nan 0.000 0.503 173 S N 0.000 115.698 115.700 -0.003 0.000 2.498 173 S HA 0.000 4.470 4.470 0.000 0.000 0.327 173 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 173 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517