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 3dus_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTVEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDGYYVM DATA SEQUENCE DYWGQGTSVT VSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 V N 3.909 123.732 119.914 -0.151 0.000 2.673 2 V HA 0.105 4.227 4.120 0.003 0.000 0.303 2 V C 0.134 176.164 176.094 -0.107 0.000 1.046 2 V CA 0.671 62.850 62.300 -0.202 0.000 1.126 2 V CB 0.638 31.943 31.823 -0.863 0.000 0.934 2 V HN 0.513 nan 8.190 nan 0.000 0.487 3 K N 5.592 126.001 120.400 0.015 0.000 2.501 3 K HA 0.746 5.067 4.320 0.003 0.000 0.252 3 K C -1.577 175.070 176.600 0.077 0.000 0.934 3 K CA -0.684 55.621 56.287 0.031 0.000 0.797 3 K CB 2.396 34.901 32.500 0.008 0.000 1.270 3 K HN 0.434 nan 8.250 nan 0.000 0.431 4 L N 2.498 123.764 121.223 0.072 0.000 2.438 4 L HA 0.577 4.918 4.340 0.003 0.000 0.270 4 L C -1.130 175.781 176.870 0.068 0.000 0.972 4 L CA -1.176 53.707 54.840 0.071 0.000 0.831 4 L CB 2.103 44.205 42.059 0.071 0.000 1.273 4 L HN 0.300 nan 8.230 nan 0.000 0.405 5 V N 2.031 121.973 119.914 0.046 0.000 2.588 5 V HA 0.448 4.570 4.120 0.003 0.000 0.304 5 V C -0.605 175.532 176.094 0.071 0.000 1.042 5 V CA -0.689 61.647 62.300 0.060 0.000 0.877 5 V CB 2.205 34.052 31.823 0.040 0.000 0.996 5 V HN 0.676 nan 8.190 nan 0.000 0.425 6 E N 2.293 122.558 120.200 0.109 0.000 2.212 6 E HA 0.855 5.206 4.350 0.003 0.000 0.270 6 E C -0.537 176.139 176.600 0.126 0.000 0.956 6 E CA -0.456 56.039 56.400 0.158 0.000 0.825 6 E CB 2.077 31.915 29.700 0.230 0.000 1.167 6 E HN 0.869 nan 8.360 nan 0.000 0.400 7 S N -0.408 115.369 115.700 0.128 0.000 2.587 7 S HA 0.754 5.225 4.470 0.003 0.000 0.269 7 S C 0.438 175.072 174.600 0.057 0.000 1.154 7 S CA -0.420 57.827 58.200 0.079 0.000 0.824 7 S CB 1.548 64.784 63.200 0.059 0.000 1.118 7 S HN 0.935 nan 8.310 nan 0.000 0.462 8 G N -0.143 108.670 108.800 0.023 0.000 2.380 8 G HA2 0.118 4.080 3.960 0.003 0.000 0.197 8 G HA3 0.118 4.080 3.960 0.003 0.000 0.197 8 G C 0.676 175.552 174.900 -0.040 0.000 1.001 8 G CA 0.161 45.254 45.100 -0.012 0.000 0.668 8 G HN 1.561 nan 8.290 nan 0.000 0.483 9 G N -0.046 108.736 108.800 -0.030 0.000 2.716 9 G HA2 0.684 4.646 3.960 0.003 0.000 0.251 9 G HA3 0.684 4.646 3.960 0.003 0.000 0.251 9 G C 0.684 175.571 174.900 -0.023 0.000 1.224 9 G CA 1.198 46.274 45.100 -0.040 0.000 0.891 9 G HN 1.850 nan 8.290 nan 0.000 0.561 10 G N -1.660 107.129 108.800 -0.018 0.000 2.362 10 G HA2 0.427 4.389 3.960 0.003 0.000 0.288 10 G HA3 0.427 4.389 3.960 0.003 0.000 0.288 10 G C -1.194 173.700 174.900 -0.010 0.000 1.305 10 G CA -0.413 44.682 45.100 -0.009 0.000 0.910 10 G HN 1.233 nan 8.290 nan 0.000 0.518 11 L N 0.507 121.727 121.223 -0.005 0.000 2.485 11 L HA 0.617 4.959 4.340 0.003 0.000 0.275 11 L C 0.538 177.399 176.870 -0.014 0.000 1.207 11 L CA 0.222 55.060 54.840 -0.004 0.000 0.855 11 L CB 0.946 43.004 42.059 -0.001 0.000 1.114 11 L HN 1.533 nan 8.230 nan 0.000 0.485 12 V N 1.858 121.765 119.914 -0.012 0.000 3.000 12 V HA 0.555 4.677 4.120 0.003 0.000 0.300 12 V C -1.109 174.978 176.094 -0.011 0.000 1.251 12 V CA -1.136 61.153 62.300 -0.020 0.000 0.972 12 V CB 1.451 33.253 31.823 -0.035 0.000 1.065 12 V HN 0.828 nan 8.190 nan 0.000 0.431 13 Q N 2.858 122.650 119.800 -0.013 0.000 2.259 13 Q HA 0.729 5.071 4.340 0.003 0.000 0.249 13 Q C -2.760 173.235 176.000 -0.008 0.000 0.914 13 Q CA -1.751 54.047 55.803 -0.007 0.000 0.904 13 Q CB 0.239 28.972 28.738 -0.008 0.000 1.213 13 Q HN 0.590 nan 8.270 nan 0.000 0.428 14 P HA 0.120 nan 4.420 nan 0.000 0.266 14 P C 0.577 177.877 177.300 -0.001 0.000 1.195 14 P CA 0.983 64.086 63.100 0.005 0.000 0.768 14 P CB 0.610 32.317 31.700 0.012 0.000 0.838 15 G N 1.139 109.939 108.800 0.000 0.000 2.213 15 G HA2 -0.138 3.824 3.960 0.003 0.000 0.226 15 G HA3 -0.138 3.824 3.960 0.003 0.000 0.226 15 G C 0.631 175.519 174.900 -0.019 0.000 0.992 15 G CA -0.092 45.006 45.100 -0.004 0.000 0.632 15 G HN 0.884 nan 8.290 nan 0.000 0.511 16 G N -0.215 108.567 108.800 -0.030 0.000 2.504 16 G HA2 0.588 4.550 3.960 0.003 0.000 0.257 16 G HA3 0.588 4.550 3.960 0.003 0.000 0.257 16 G C 0.015 174.870 174.900 -0.074 0.000 1.451 16 G CA 0.738 45.809 45.100 -0.048 0.000 1.059 16 G HN 1.003 nan 8.290 nan 0.000 0.550 17 S N -1.463 114.181 115.700 -0.095 0.000 2.570 17 S HA 0.661 5.133 4.470 0.003 0.000 0.286 17 S C -1.494 173.011 174.600 -0.158 0.000 1.099 17 S CA -0.330 57.787 58.200 -0.139 0.000 0.913 17 S CB 1.879 65.004 63.200 -0.125 0.000 1.085 17 S HN 0.543 nan 8.310 nan 0.000 0.480 18 L N 2.214 123.302 121.223 -0.225 0.000 2.482 18 L HA 0.574 4.916 4.340 0.003 0.000 0.263 18 L C -0.928 175.777 176.870 -0.276 0.000 0.957 18 L CA -0.357 54.347 54.840 -0.226 0.000 0.836 18 L CB 1.884 43.799 42.059 -0.241 0.000 1.324 18 L HN 0.715 nan 8.230 nan 0.000 0.406 19 R N 4.494 124.872 120.500 -0.204 0.000 2.288 19 R HA 0.619 4.961 4.340 0.003 0.000 0.326 19 R C -1.618 174.597 176.300 -0.143 0.000 0.959 19 R CA -0.678 55.314 56.100 -0.181 0.000 0.834 19 R CB 0.805 31.037 30.300 -0.113 0.000 1.157 19 R HN 0.561 nan 8.270 nan 0.000 0.470 20 L N 2.278 123.370 121.223 -0.219 0.000 2.357 20 L HA 0.414 4.756 4.340 0.003 0.000 0.273 20 L C -0.082 176.841 176.870 0.088 0.000 1.080 20 L CA 0.216 54.971 54.840 -0.142 0.000 0.803 20 L CB 1.900 43.725 42.059 -0.391 0.000 1.174 20 L HN 0.605 nan 8.230 nan 0.000 0.443 21 S N 0.337 116.165 115.700 0.212 0.000 2.526 21 S HA 0.547 5.019 4.470 0.003 0.000 0.293 21 S C -1.244 173.510 174.600 0.257 0.000 1.092 21 S CA -0.602 57.743 58.200 0.242 0.000 0.980 21 S CB 1.800 65.102 63.200 0.170 0.000 1.048 21 S HN 0.688 nan 8.310 nan 0.000 0.483 22 c N 3.579 122.258 118.600 0.133 0.000 2.455 22 c HA 0.790 5.362 4.570 0.003 0.000 0.321 22 c C 0.336 174.381 174.090 -0.076 0.000 1.102 22 c CA -0.490 55.859 56.329 0.034 0.000 1.413 22 c CB -1.372 41.085 42.510 -0.090 0.000 1.952 22 c HN 0.983 nan 8.230 nan 0.000 0.428 23 A N 4.768 127.553 122.820 -0.060 0.000 2.354 23 A HA 0.759 5.081 4.320 0.003 0.000 0.269 23 A C 0.452 177.981 177.584 -0.092 0.000 1.109 23 A CA 0.344 52.314 52.037 -0.111 0.000 0.800 23 A CB 0.454 19.410 19.000 -0.074 0.000 1.045 23 A HN 1.353 nan 8.150 nan 0.000 0.489 24 T N -0.766 113.683 114.554 -0.175 0.000 2.903 24 T HA 0.831 5.182 4.350 0.003 0.000 0.299 24 T C -0.474 174.060 174.700 -0.276 0.000 1.093 24 T CA 0.132 62.161 62.100 -0.117 0.000 1.002 24 T CB 1.506 70.391 68.868 0.029 0.000 1.127 24 T HN 2.039 nan 8.240 nan 0.000 0.488 25 S N -0.225 115.320 115.700 -0.258 0.000 2.615 25 S HA 0.693 5.165 4.470 0.003 0.000 0.268 25 S C 0.592 175.070 174.600 -0.204 0.000 1.146 25 S CA -0.151 57.857 58.200 -0.320 0.000 0.818 25 S CB 0.745 63.840 63.200 -0.175 0.000 1.111 25 S HN 2.560 nan 8.310 nan 0.000 0.465 26 G N 0.152 108.852 108.800 -0.167 0.000 2.136 26 G HA2 0.077 4.038 3.960 0.003 0.000 0.242 26 G HA3 0.077 4.038 3.960 0.003 0.000 0.242 26 G C -0.211 174.752 174.900 0.105 0.000 0.989 26 G CA 0.608 45.694 45.100 -0.024 0.000 0.682 26 G HN 2.138 nan 8.290 nan 0.000 0.522 27 F N -3.369 116.543 119.950 -0.063 0.000 2.769 27 F HA 0.604 5.133 4.527 0.003 0.000 0.313 27 F C -0.170 175.682 175.800 0.086 0.000 1.146 27 F CA -0.888 57.095 58.000 -0.028 0.000 0.934 27 F CB 0.280 39.181 39.000 -0.166 0.000 1.283 27 F HN 0.041 nan 8.300 nan 0.000 0.443 28 T N 3.890 118.628 114.554 0.307 0.000 2.933 28 T HA 0.017 4.369 4.350 0.003 0.000 0.263 28 T C 0.867 175.809 174.700 0.404 0.000 0.925 28 T CA 0.264 62.518 62.100 0.256 0.000 1.156 28 T CB -0.604 68.407 68.868 0.239 0.000 0.916 28 T HN 0.581 nan 8.240 nan 0.000 0.601 29 F N 3.984 123.923 119.950 -0.019 0.000 2.087 29 F HA -0.215 4.313 4.527 0.002 0.000 0.299 29 F C 2.409 178.396 175.800 0.313 0.000 1.100 29 F CA 2.065 60.112 58.000 0.078 0.000 1.226 29 F CB -0.524 38.413 39.000 -0.104 0.000 0.983 29 F HN 0.521 nan 8.300 nan 0.000 0.479 30 T N -3.052 111.622 114.554 0.202 0.000 3.366 30 T HA 0.120 4.472 4.350 0.003 0.000 0.249 30 T C 0.635 175.411 174.700 0.127 0.000 1.028 30 T CA 0.403 62.603 62.100 0.166 0.000 0.938 30 T CB -0.447 68.609 68.868 0.315 0.000 1.046 30 T HN 0.169 nan 8.240 nan 0.000 0.587 31 D N -0.479 120.013 120.400 0.153 0.000 2.474 31 D HA 0.247 4.889 4.640 0.003 0.000 0.213 31 D C -0.695 175.540 176.300 -0.109 0.000 1.120 31 D CA 0.013 54.028 54.000 0.025 0.000 0.836 31 D CB 0.467 41.260 40.800 -0.011 0.000 1.019 31 D HN 0.509 nan 8.370 nan 0.000 0.507 32 Y N -0.388 119.975 120.300 0.105 0.000 2.524 32 Y HA 0.372 4.923 4.550 0.002 0.000 0.344 32 Y C 0.029 175.972 175.900 0.072 0.000 1.012 32 Y CA -1.295 56.858 58.100 0.088 0.000 1.068 32 Y CB 0.903 39.382 38.460 0.031 0.000 1.249 32 Y HN -0.225 nan 8.280 nan 0.000 0.468 33 Y N 1.502 121.736 120.300 -0.108 0.000 2.335 33 Y HA 0.286 4.838 4.550 0.002 0.000 0.348 33 Y C 0.109 175.951 175.900 -0.096 0.000 1.280 33 Y CA -1.046 56.942 58.100 -0.186 0.000 1.504 33 Y CB 0.409 38.591 38.460 -0.463 0.000 1.366 33 Y HN 0.290 nan 8.280 nan 0.000 0.621 34 M N 1.323 120.993 119.600 0.117 0.000 2.149 34 M HA 0.244 4.725 4.480 0.003 0.000 0.273 34 M C -0.900 175.470 176.300 0.117 0.000 0.972 34 M CA -0.662 54.673 55.300 0.058 0.000 0.984 34 M CB 1.506 34.136 32.600 0.051 0.000 1.699 34 M HN 0.476 nan 8.290 nan 0.000 0.462 35 S N 1.565 117.298 115.700 0.054 0.000 2.651 35 S HA 0.697 5.168 4.470 0.003 0.000 0.291 35 S C -1.262 173.278 174.600 -0.101 0.000 1.141 35 S CA -0.479 57.831 58.200 0.185 0.000 1.027 35 S CB 1.240 64.691 63.200 0.418 0.000 1.043 35 S HN 0.598 nan 8.310 nan 0.000 0.530 36 W N 0.966 122.295 121.300 0.048 0.000 2.532 36 W HA 0.621 5.283 4.660 0.003 0.000 0.321 36 W C -1.144 175.421 176.519 0.076 0.000 1.037 36 W CA -0.537 56.859 57.345 0.084 0.000 1.220 36 W CB 1.292 30.826 29.460 0.122 0.000 1.361 36 W HN 0.262 nan 8.180 nan 0.000 0.468 37 V N 4.855 125.023 119.914 0.424 0.000 2.531 37 V HA 0.546 4.667 4.120 0.003 0.000 0.301 37 V C 0.008 176.363 176.094 0.435 0.000 1.034 37 V CA -1.205 61.352 62.300 0.429 0.000 0.865 37 V CB 1.420 33.572 31.823 0.548 0.000 0.995 37 V HN 0.606 nan 8.190 nan 0.000 0.424 38 R N 3.424 124.034 120.500 0.184 0.000 2.797 38 R HA 0.842 5.183 4.340 0.003 0.000 0.251 38 R C -0.707 175.622 176.300 0.049 0.000 1.107 38 R CA -0.930 55.097 56.100 -0.120 0.000 1.084 38 R CB 1.709 31.611 30.300 -0.662 0.000 1.205 38 R HN 0.599 nan 8.270 nan 0.000 0.515 39 Q N 0.812 120.593 119.800 -0.032 0.000 2.759 39 Q HA 0.305 4.647 4.340 0.003 0.000 0.225 39 Q C -2.694 173.319 176.000 0.022 0.000 0.823 39 Q CA -1.984 53.864 55.803 0.074 0.000 0.828 39 Q CB 2.304 31.186 28.738 0.241 0.000 1.425 39 Q HN 0.471 nan 8.270 nan 0.000 0.449 40 P HA 0.104 nan 4.420 nan 0.000 0.266 40 P C -2.538 174.787 177.300 0.040 0.000 1.195 40 P CA -0.833 62.282 63.100 0.025 0.000 0.768 40 P CB 0.063 31.779 31.700 0.027 0.000 0.838 41 P HA -0.028 nan 4.420 nan 0.000 0.258 41 P C 1.071 178.393 177.300 0.037 0.000 1.172 41 P CA 1.622 64.748 63.100 0.043 0.000 0.762 41 P CB -0.163 31.561 31.700 0.041 0.000 0.764 42 G N 2.076 110.898 108.800 0.036 0.000 2.179 42 G HA2 -0.263 3.698 3.960 0.003 0.000 0.260 42 G HA3 -0.263 3.698 3.960 0.003 0.000 0.260 42 G C 0.171 175.087 174.900 0.027 0.000 0.977 42 G CA 0.093 45.210 45.100 0.028 0.000 0.641 42 G HN 0.535 nan 8.290 nan 0.000 0.533 43 K N -0.036 120.384 120.400 0.033 0.000 2.313 43 K HA 0.812 5.134 4.320 0.003 0.000 0.235 43 K C 0.782 177.404 176.600 0.037 0.000 1.035 43 K CA -0.390 55.916 56.287 0.031 0.000 0.868 43 K CB 1.645 34.164 32.500 0.032 0.000 1.232 43 K HN 0.413 nan 8.250 nan 0.000 0.459 44 A N 0.881 123.722 122.820 0.036 0.000 2.292 44 A HA 0.321 4.642 4.320 0.003 0.000 0.265 44 A C -0.162 177.460 177.584 0.063 0.000 1.133 44 A CA -0.288 51.773 52.037 0.039 0.000 0.807 44 A CB -0.069 18.953 19.000 0.036 0.000 1.102 44 A HN 0.555 nan 8.150 nan 0.000 0.502 45 L N 0.163 121.430 121.223 0.074 0.000 2.371 45 L HA 0.401 4.743 4.340 0.003 0.000 0.272 45 L C 0.456 177.419 176.870 0.155 0.000 1.124 45 L CA 0.061 54.979 54.840 0.129 0.000 0.816 45 L CB 0.858 42.993 42.059 0.126 0.000 1.129 45 L HN 0.841 nan 8.230 nan 0.000 0.448 46 E N 2.249 122.558 120.200 0.183 0.000 2.218 46 E HA 0.143 4.494 4.350 0.003 0.000 0.263 46 E C -1.413 175.351 176.600 0.273 0.000 0.879 46 E CA -0.809 55.705 56.400 0.191 0.000 0.762 46 E CB 1.324 31.086 29.700 0.105 0.000 1.166 46 E HN 0.450 nan 8.360 nan 0.000 0.415 47 W N 5.601 126.977 121.300 0.127 0.000 2.137 47 W HA 0.144 4.806 4.660 0.002 0.000 0.344 47 W C -0.258 176.335 176.519 0.123 0.000 1.286 47 W CA 0.178 57.610 57.345 0.144 0.000 1.240 47 W CB 0.579 30.112 29.460 0.123 0.000 1.141 47 W HN 0.668 nan 8.180 nan 0.000 0.579 48 L N 3.786 124.668 121.223 -0.568 0.000 2.730 48 L HA 0.503 4.845 4.340 0.003 0.000 0.236 48 L C 0.912 177.200 176.870 -0.971 0.000 1.061 48 L CA 0.417 54.958 54.840 -0.498 0.000 0.898 48 L CB -0.143 41.854 42.059 -0.103 0.000 1.270 48 L HN 0.670 nan 8.230 nan 0.000 0.500 49 G N 0.592 108.351 108.800 -1.735 0.000 2.312 49 G HA2 0.235 4.197 3.960 0.003 0.000 0.347 49 G HA3 0.235 4.197 3.960 0.003 0.000 0.347 49 G C -1.464 173.113 174.900 -0.539 0.000 1.564 49 G CA -0.606 43.567 45.100 -1.545 0.000 0.981 49 G HN -0.042 nan 8.290 nan 0.000 0.678 50 F N -0.098 119.820 119.950 -0.054 0.000 2.712 50 F HA 0.946 5.475 4.527 0.003 0.000 0.367 50 F C -0.171 175.629 175.800 0.001 0.000 1.132 50 F CA -2.128 55.945 58.000 0.122 0.000 1.066 50 F CB 1.238 40.450 39.000 0.354 0.000 1.416 50 F HN 0.708 nan 8.300 nan 0.000 0.515 51 I N -0.347 120.531 120.570 0.512 0.000 3.174 51 I HA 0.539 4.711 4.170 0.003 0.000 0.313 51 I C 1.111 177.261 176.117 0.055 0.000 1.155 51 I CA -0.751 60.715 61.300 0.276 0.000 0.977 51 I CB 2.119 40.242 38.000 0.205 0.000 1.248 51 I HN 1.042 nan 8.210 nan 0.000 0.453 52 A N 2.914 125.624 122.820 -0.184 0.000 2.791 52 A HA -0.320 4.002 4.320 0.003 0.000 0.286 52 A C 1.476 178.990 177.584 -0.115 0.000 1.301 52 A CA 2.348 54.331 52.037 -0.090 0.000 1.137 52 A CB -1.109 17.888 19.000 -0.005 0.000 0.653 52 A HN 0.700 nan 8.150 nan 0.000 0.389 53 K N -2.241 118.045 120.400 -0.190 0.000 2.367 53 K HA 0.287 4.609 4.320 0.003 0.000 0.194 53 K C 1.356 177.860 176.600 -0.159 0.000 1.027 53 K CA 0.953 57.142 56.287 -0.164 0.000 1.075 53 K CB -0.097 32.287 32.500 -0.193 0.000 0.845 53 K HN 1.454 nan 8.250 nan 0.000 0.529 54 G N 1.215 109.879 108.800 -0.226 0.000 2.132 54 G HA2 -0.306 3.656 3.960 0.003 0.000 0.234 54 G HA3 -0.306 3.656 3.960 0.003 0.000 0.234 54 G C -0.112 174.825 174.900 0.062 0.000 0.989 54 G CA 0.016 45.081 45.100 -0.058 0.000 0.676 54 G HN 0.236 nan 8.290 nan 0.000 0.522 55 Y N -0.917 119.363 120.300 -0.034 0.000 3.721 55 Y HA -0.296 4.255 4.550 0.002 0.000 0.218 55 Y C 1.860 177.758 175.900 -0.003 0.000 1.188 55 Y CA 1.764 59.845 58.100 -0.032 0.000 1.607 55 Y CB -2.725 35.740 38.460 0.009 0.000 1.496 55 Y HN 1.061 nan 8.280 nan 0.000 0.626 56 T N -2.514 112.079 114.554 0.066 0.000 2.748 56 T HA 0.580 4.931 4.350 0.003 0.000 0.304 56 T C 0.400 175.148 174.700 0.080 0.000 1.041 56 T CA -0.300 61.845 62.100 0.076 0.000 1.033 56 T CB 1.900 70.798 68.868 0.051 0.000 0.995 56 T HN 0.151 nan 8.240 nan 0.000 0.536 57 V N 0.470 120.422 119.914 0.064 0.000 3.001 57 V HA 0.692 4.814 4.120 0.003 0.000 0.314 57 V C -0.567 175.422 176.094 -0.176 0.000 1.099 57 V CA -1.005 61.267 62.300 -0.046 0.000 0.989 57 V CB 2.101 33.899 31.823 -0.041 0.000 1.040 57 V HN 0.960 nan 8.190 nan 0.000 0.434 58 E N 0.660 120.545 120.200 -0.525 0.000 2.393 58 E HA 0.643 4.995 4.350 0.003 0.000 0.273 58 E C -1.996 174.122 176.600 -0.804 0.000 0.918 58 E CA -0.459 55.653 56.400 -0.480 0.000 0.773 58 E CB 2.934 32.334 29.700 -0.499 0.000 1.275 58 E HN 0.632 nan 8.360 nan 0.000 0.451 59 Y N -0.685 119.523 120.300 -0.154 0.000 2.534 59 Y HA 0.245 4.797 4.550 0.003 0.000 0.345 59 Y C 0.422 176.247 175.900 -0.125 0.000 1.031 59 Y CA -0.987 56.971 58.100 -0.236 0.000 1.022 59 Y CB 1.848 40.225 38.460 -0.139 0.000 1.292 59 Y HN 0.399 nan 8.280 nan 0.000 0.459 60 S N 0.464 116.130 115.700 -0.055 0.000 2.592 60 S HA 0.474 4.946 4.470 0.003 0.000 0.271 60 S C 1.132 175.761 174.600 0.048 0.000 1.326 60 S CA -0.208 58.047 58.200 0.090 0.000 1.024 60 S CB 1.543 64.791 63.200 0.079 0.000 0.921 60 S HN 0.953 nan 8.310 nan 0.000 0.527 61 A N 2.355 125.214 122.820 0.065 0.000 2.032 61 A HA -0.096 4.225 4.320 0.003 0.000 0.221 61 A C 2.396 179.967 177.584 -0.022 0.000 1.165 61 A CA 1.983 54.035 52.037 0.025 0.000 0.645 61 A CB -1.572 17.449 19.000 0.035 0.000 0.807 61 A HN 1.317 nan 8.150 nan 0.000 0.453 62 S N -0.371 115.307 115.700 -0.038 0.000 2.402 62 S HA -0.088 4.384 4.470 0.003 0.000 0.229 62 S C 1.580 176.073 174.600 -0.179 0.000 1.021 62 S CA 1.505 59.653 58.200 -0.085 0.000 0.974 62 S CB -0.775 62.379 63.200 -0.077 0.000 0.800 62 S HN 1.139 nan 8.310 nan 0.000 0.484 63 V N -2.067 117.704 119.914 -0.239 0.000 3.570 63 V HA 0.400 4.521 4.120 0.003 0.000 0.257 63 V C 0.727 176.685 176.094 -0.226 0.000 1.272 63 V CA -0.284 61.768 62.300 -0.415 0.000 1.079 63 V CB -0.907 30.469 31.823 -0.745 0.000 0.829 63 V HN 0.307 nan 8.190 nan 0.000 0.454 64 K N 1.710 122.027 120.400 -0.139 0.000 2.365 64 K HA 0.275 4.596 4.320 0.003 0.000 0.268 64 K C 1.153 177.645 176.600 -0.179 0.000 1.173 64 K CA 1.352 57.538 56.287 -0.167 0.000 1.204 64 K CB -0.552 31.915 32.500 -0.054 0.000 0.832 64 K HN 0.807 nan 8.250 nan 0.000 0.481 65 G N 4.172 112.821 108.800 -0.253 0.000 2.905 65 G HA2 -0.256 3.706 3.960 0.003 0.000 0.199 65 G HA3 -0.256 3.706 3.960 0.003 0.000 0.199 65 G C 0.972 175.823 174.900 -0.082 0.000 1.370 65 G CA 0.045 45.053 45.100 -0.155 0.000 0.966 65 G HN 0.592 nan 8.290 nan 0.000 0.522 66 R N -0.228 120.277 120.500 0.008 0.000 2.062 66 R HA 0.237 4.579 4.340 0.003 0.000 0.229 66 R C 0.632 177.098 176.300 0.276 0.000 1.128 66 R CA 1.047 57.244 56.100 0.161 0.000 0.960 66 R CB -0.188 30.284 30.300 0.286 0.000 0.855 66 R HN 0.291 nan 8.270 nan 0.000 0.432 67 F N 0.588 120.456 119.950 -0.137 0.000 2.379 67 F HA 0.322 4.851 4.527 0.003 0.000 0.332 67 F C 0.334 176.050 175.800 -0.139 0.000 1.096 67 F CA -0.701 57.231 58.000 -0.114 0.000 1.105 67 F CB 1.613 40.579 39.000 -0.056 0.000 1.189 67 F HN -0.235 nan 8.300 nan 0.000 0.515 68 T N 3.945 118.556 114.554 0.095 0.000 2.921 68 T HA 0.626 4.978 4.350 0.003 0.000 0.297 68 T C -0.592 174.237 174.700 0.214 0.000 1.013 68 T CA -0.476 61.703 62.100 0.133 0.000 0.990 68 T CB 1.408 70.287 68.868 0.018 0.000 1.023 68 T HN 0.266 nan 8.240 nan 0.000 0.447 69 I N 3.115 123.909 120.570 0.374 0.000 2.433 69 I HA 0.624 4.796 4.170 0.003 0.000 0.292 69 I C 0.140 176.422 176.117 0.276 0.000 1.001 69 I CA -0.581 60.892 61.300 0.290 0.000 1.119 69 I CB 1.769 39.923 38.000 0.257 0.000 1.289 69 I HN 0.727 nan 8.210 nan 0.000 0.438 70 S N 5.956 121.845 115.700 0.314 0.000 2.579 70 S HA 0.806 5.277 4.470 0.003 0.000 0.272 70 S C -0.838 174.039 174.600 0.462 0.000 1.141 70 S CA -1.103 57.283 58.200 0.311 0.000 0.843 70 S CB 2.541 65.869 63.200 0.213 0.000 1.122 70 S HN 0.777 nan 8.310 nan 0.000 0.468 71 R N 0.031 120.762 120.500 0.384 0.000 2.837 71 R HA 0.662 5.004 4.340 0.003 0.000 0.271 71 R C -1.861 174.660 176.300 0.368 0.000 0.993 71 R CA -0.776 55.569 56.100 0.409 0.000 0.931 71 R CB 1.308 31.843 30.300 0.392 0.000 1.206 71 R HN 0.572 nan 8.270 nan 0.000 0.474 72 D N 0.904 121.507 120.400 0.337 0.000 2.477 72 D HA 0.184 4.826 4.640 0.003 0.000 0.239 72 D C -0.307 176.093 176.300 0.166 0.000 1.102 72 D CA -0.355 53.777 54.000 0.220 0.000 0.901 72 D CB 0.634 41.564 40.800 0.217 0.000 1.026 72 D HN 0.671 nan 8.370 nan 0.000 0.515 73 N N 0.640 119.439 118.700 0.166 0.000 2.519 73 N HA -0.159 4.583 4.740 0.003 0.000 0.186 73 N C 1.622 177.216 175.510 0.140 0.000 1.062 73 N CA 0.925 54.108 53.050 0.220 0.000 0.910 73 N CB 0.398 38.867 38.487 -0.029 0.000 0.958 73 N HN 0.340 nan 8.380 nan 0.000 0.445 74 S N -0.109 115.618 115.700 0.045 0.000 2.452 74 S HA 0.018 4.490 4.470 0.003 0.000 0.225 74 S C 1.645 176.212 174.600 -0.054 0.000 1.057 74 S CA 0.059 58.263 58.200 0.007 0.000 0.949 74 S CB 0.004 63.206 63.200 0.005 0.000 0.836 74 S HN 0.192 nan 8.310 nan 0.000 0.518 75 Q N 1.021 120.770 119.800 -0.085 0.000 2.425 75 Q HA 0.281 4.623 4.340 0.003 0.000 0.204 75 Q C -0.381 175.430 176.000 -0.315 0.000 0.933 75 Q CA 0.327 56.045 55.803 -0.141 0.000 0.939 75 Q CB 0.131 28.823 28.738 -0.077 0.000 1.044 75 Q HN 0.545 nan 8.270 nan 0.000 0.513 76 S N 0.485 115.871 115.700 -0.522 0.000 3.783 76 S HA -0.147 4.325 4.470 0.003 0.000 0.360 76 S C -0.246 173.640 174.600 -1.190 0.000 1.006 76 S CA 0.394 57.827 58.200 -1.278 0.000 1.115 76 S CB -1.528 61.169 63.200 -0.838 0.000 0.893 76 S HN 0.359 nan 8.310 nan 0.000 0.475 77 I N 0.995 121.087 120.570 -0.798 0.000 2.433 77 I HA 0.552 4.724 4.170 0.003 0.000 0.292 77 I C -0.102 175.687 176.117 -0.546 0.000 1.001 77 I CA -0.901 60.050 61.300 -0.581 0.000 1.119 77 I CB 1.629 39.352 38.000 -0.461 0.000 1.289 77 I HN 0.178 nan 8.210 nan 0.000 0.438 78 L N 7.361 128.378 121.223 -0.345 0.000 2.334 78 L HA 0.551 4.892 4.340 0.003 0.000 0.275 78 L C -1.437 175.330 176.870 -0.171 0.000 1.036 78 L CA 0.009 54.807 54.840 -0.069 0.000 0.807 78 L CB 0.949 43.110 42.059 0.169 0.000 1.231 78 L HN 0.301 nan 8.230 nan 0.000 0.438 79 Y N 4.393 124.951 120.300 0.431 0.000 2.499 79 Y HA 0.655 5.207 4.550 0.003 0.000 0.347 79 Y C -0.853 175.149 175.900 0.170 0.000 0.987 79 Y CA -0.946 57.327 58.100 0.289 0.000 1.044 79 Y CB 1.847 40.385 38.460 0.130 0.000 1.245 79 Y HN 0.485 nan 8.280 nan 0.000 0.461 80 L N 3.125 124.307 121.223 -0.068 0.000 2.442 80 L HA 0.497 4.838 4.340 0.003 0.000 0.261 80 L C -0.933 175.715 176.870 -0.370 0.000 1.000 80 L CA -0.690 53.850 54.840 -0.499 0.000 0.882 80 L CB 1.067 42.256 42.059 -1.450 0.000 1.207 80 L HN 0.656 nan 8.230 nan 0.000 0.443 81 Q N 4.346 124.016 119.800 -0.217 0.000 2.288 81 Q HA 0.614 4.955 4.340 0.003 0.000 0.254 81 Q C -1.637 174.129 176.000 -0.390 0.000 0.932 81 Q CA 0.182 55.841 55.803 -0.240 0.000 0.902 81 Q CB 0.949 29.606 28.738 -0.134 0.000 1.203 81 Q HN 0.656 nan 8.270 nan 0.000 0.415 82 L N 4.606 125.835 121.223 0.010 0.000 2.680 82 L HA 0.383 4.724 4.340 0.003 0.000 0.260 82 L C -0.390 176.510 176.870 0.051 0.000 0.975 82 L CA -0.158 54.700 54.840 0.030 0.000 0.920 82 L CB 1.360 43.407 42.059 -0.021 0.000 1.234 82 L HN 0.788 nan 8.230 nan 0.000 0.429 83 R N 0.783 121.334 120.500 0.085 0.000 2.527 83 R HA 0.614 4.956 4.340 0.003 0.000 0.236 83 R C 1.292 177.632 176.300 0.066 0.000 1.257 83 R CA 0.426 56.565 56.100 0.066 0.000 1.088 83 R CB 0.590 30.929 30.300 0.066 0.000 1.396 83 R HN 0.643 nan 8.270 nan 0.000 0.571 84 A N 0.837 123.689 122.820 0.054 0.000 1.935 84 A HA -0.095 4.227 4.320 0.003 0.000 0.214 84 A C 1.522 179.142 177.584 0.060 0.000 1.178 84 A CA 1.093 53.160 52.037 0.050 0.000 0.640 84 A CB -0.260 18.762 19.000 0.036 0.000 0.825 84 A HN 0.734 nan 8.150 nan 0.000 0.447 85 E N 0.359 120.595 120.200 0.060 0.000 2.489 85 E HA -0.073 4.279 4.350 0.003 0.000 0.193 85 E C -0.183 176.470 176.600 0.088 0.000 1.057 85 E CA 0.549 56.985 56.400 0.059 0.000 0.866 85 E CB -0.354 29.369 29.700 0.039 0.000 0.916 85 E HN 0.472 nan 8.360 nan 0.000 0.500 86 D N 0.916 121.397 120.400 0.135 0.000 2.348 86 D HA 0.005 4.647 4.640 0.003 0.000 0.211 86 D C -0.049 176.410 176.300 0.266 0.000 0.998 86 D CA 0.239 54.384 54.000 0.243 0.000 0.873 86 D CB 0.155 41.139 40.800 0.306 0.000 0.925 86 D HN -0.002 nan 8.370 nan 0.000 0.524 87 S N 1.049 116.848 115.700 0.165 0.000 2.519 87 S HA 0.402 4.874 4.470 0.003 0.000 0.310 87 S C 0.305 174.985 174.600 0.133 0.000 1.201 87 S CA -0.291 57.998 58.200 0.148 0.000 1.179 87 S CB 0.373 63.627 63.200 0.090 0.000 1.104 87 S HN 0.303 nan 8.310 nan 0.000 0.527 88 A N 3.233 126.168 122.820 0.192 0.000 2.515 88 A HA 0.776 5.098 4.320 0.003 0.000 0.299 88 A C -0.493 177.148 177.584 0.096 0.000 1.179 88 A CA -0.930 51.144 52.037 0.061 0.000 0.656 88 A CB 0.788 19.709 19.000 -0.132 0.000 1.306 88 A HN 0.406 nan 8.150 nan 0.000 0.459 89 T N 1.332 115.862 114.554 -0.040 0.000 2.744 89 T HA 0.541 4.893 4.350 0.003 0.000 0.291 89 T C -1.409 173.124 174.700 -0.278 0.000 0.957 89 T CA 0.499 62.534 62.100 -0.108 0.000 1.002 89 T CB -0.140 68.600 68.868 -0.213 0.000 0.919 89 T HN 0.308 nan 8.240 nan 0.000 0.468 90 Y N 2.727 122.931 120.300 -0.161 0.000 2.353 90 Y HA 0.419 4.971 4.550 0.003 0.000 0.340 90 Y C -0.292 175.641 175.900 0.056 0.000 0.972 90 Y CA -1.131 57.002 58.100 0.056 0.000 1.157 90 Y CB 0.499 39.074 38.460 0.191 0.000 1.157 90 Y HN 0.571 nan 8.280 nan 0.000 0.495 91 Y N 2.139 122.723 120.300 0.473 0.000 2.341 91 Y HA 0.476 5.028 4.550 0.003 0.000 0.337 91 Y C 0.401 176.369 175.900 0.114 0.000 1.014 91 Y CA -1.432 56.875 58.100 0.345 0.000 1.111 91 Y CB 0.970 39.705 38.460 0.459 0.000 1.194 91 Y HN 0.678 nan 8.280 nan 0.000 0.462 92 c N 1.110 119.637 118.600 -0.123 0.000 2.370 92 c HA 0.998 5.570 4.570 0.003 0.000 0.354 92 c C 0.000 173.861 174.090 -0.381 0.000 1.218 92 c CA -0.700 55.214 56.329 -0.691 0.000 2.154 92 c CB 0.007 41.830 42.510 -1.145 0.000 2.391 92 c HN 1.032 nan 8.230 nan 0.000 0.540 93 A N 3.222 125.749 122.820 -0.488 0.000 2.488 93 A HA 0.717 5.039 4.320 0.003 0.000 0.295 93 A C -0.408 176.932 177.584 -0.406 0.000 1.045 93 A CA -0.615 51.078 52.037 -0.573 0.000 0.703 93 A CB 0.834 19.058 19.000 -1.292 0.000 1.271 93 A HN 1.065 nan 8.150 nan 0.000 0.400 94 R N 1.141 121.439 120.500 -0.337 0.000 2.640 94 R HA 0.290 4.631 4.340 0.003 0.000 0.270 94 R C -0.931 175.230 176.300 -0.232 0.000 1.024 94 R CA 0.696 56.618 56.100 -0.296 0.000 1.085 94 R CB 0.363 30.360 30.300 -0.505 0.000 0.963 94 R HN 0.803 nan 8.270 nan 0.000 0.426 95 D N 0.604 120.936 120.400 -0.113 0.000 2.643 95 D HA 0.693 5.334 4.640 0.003 0.000 0.283 95 D C -1.030 175.149 176.300 -0.203 0.000 1.242 95 D CA 0.269 54.187 54.000 -0.138 0.000 0.863 95 D CB 2.151 42.883 40.800 -0.115 0.000 1.382 95 D HN 0.671 nan 8.370 nan 0.000 0.444 96 G N -0.616 107.850 108.800 -0.557 0.000 2.337 96 G HA2 0.141 4.103 3.960 0.003 0.000 0.298 96 G HA3 0.141 4.103 3.960 0.003 0.000 0.298 96 G C -0.768 173.540 174.900 -0.988 0.000 1.335 96 G CA -0.211 44.179 45.100 -1.183 0.000 0.875 96 G HN 0.460 nan 8.290 nan 0.000 0.579 97 Y N -0.544 119.103 120.300 -1.089 0.000 2.462 97 Y HA 0.446 4.998 4.550 0.002 0.000 0.293 97 Y C 1.632 177.248 175.900 -0.474 0.000 1.195 97 Y CA -0.353 57.351 58.100 -0.661 0.000 1.276 97 Y CB -0.485 37.648 38.460 -0.544 0.000 1.082 97 Y HN 0.401 nan 8.280 nan 0.000 0.514 98 Y N 0.584 120.628 120.300 -0.427 0.000 2.153 98 Y HA -0.060 4.492 4.550 0.003 0.000 0.289 98 Y C 2.174 177.992 175.900 -0.137 0.000 1.119 98 Y CA 1.167 59.111 58.100 -0.258 0.000 1.116 98 Y CB -0.798 37.497 38.460 -0.276 0.000 1.004 98 Y HN 0.194 nan 8.280 nan 0.000 0.501 99 V N -3.052 116.877 119.914 0.024 0.000 3.949 99 V HA 0.206 4.328 4.120 0.003 0.000 0.195 99 V C 0.793 176.851 176.094 -0.060 0.000 1.114 99 V CA -0.545 61.748 62.300 -0.011 0.000 1.384 99 V CB -0.651 31.169 31.823 -0.005 0.000 1.685 99 V HN 0.007 nan 8.190 nan 0.000 0.492 100 M N 3.395 122.978 119.600 -0.030 0.000 2.429 100 M HA 0.143 4.625 4.480 0.003 0.000 0.334 100 M C 0.491 176.785 176.300 -0.010 0.000 1.560 100 M CA 0.076 55.293 55.300 -0.138 0.000 1.291 100 M CB 0.150 32.497 32.600 -0.423 0.000 1.754 100 M HN 0.723 nan 8.290 nan 0.000 0.456 101 D N 1.870 122.204 120.400 -0.111 0.000 2.349 101 D HA -0.067 4.574 4.640 0.003 0.000 0.215 101 D C -0.545 175.480 176.300 -0.458 0.000 1.016 101 D CA 0.744 54.616 54.000 -0.213 0.000 0.870 101 D CB 0.081 40.745 40.800 -0.227 0.000 0.917 101 D HN 0.376 nan 8.370 nan 0.000 0.524 102 Y N -1.474 118.772 120.300 -0.088 0.000 2.513 102 Y HA 0.447 4.999 4.550 0.003 0.000 0.340 102 Y C -1.186 174.657 175.900 -0.095 0.000 1.055 102 Y CA -1.229 56.856 58.100 -0.024 0.000 1.020 102 Y CB 1.436 39.783 38.460 -0.188 0.000 1.301 102 Y HN -0.238 nan 8.280 nan 0.000 0.453 103 W N 0.737 122.083 121.300 0.077 0.000 2.950 103 W HA 0.729 5.391 4.660 0.003 0.000 0.340 103 W C 0.302 176.870 176.519 0.082 0.000 1.139 103 W CA -1.154 56.214 57.345 0.038 0.000 1.188 103 W CB 1.488 30.922 29.460 -0.043 0.000 1.426 103 W HN 0.691 nan 8.180 nan 0.000 0.531 104 G N 0.484 109.479 108.800 0.325 0.000 2.510 104 G HA2 0.277 4.239 3.960 0.003 0.000 0.280 104 G HA3 0.277 4.239 3.960 0.003 0.000 0.280 104 G C 0.357 175.466 174.900 0.349 0.000 1.386 104 G CA -0.279 44.979 45.100 0.263 0.000 1.047 104 G HN 0.404 nan 8.290 nan 0.000 0.527 105 Q N -0.572 119.390 119.800 0.270 0.000 2.165 105 Q HA 0.265 4.606 4.340 0.003 0.000 0.197 105 Q C 1.241 177.422 176.000 0.301 0.000 0.952 105 Q CA 0.986 56.946 55.803 0.262 0.000 0.848 105 Q CB -0.348 28.487 28.738 0.162 0.000 0.931 105 Q HN 1.339 nan 8.270 nan 0.000 0.470 106 G N 0.965 109.885 108.800 0.200 0.000 2.570 106 G HA2 0.003 3.964 3.960 0.003 0.000 0.686 106 G HA3 0.003 3.964 3.960 0.003 0.000 0.686 106 G C -0.743 174.182 174.900 0.041 0.000 1.257 106 G CA -0.440 44.662 45.100 0.003 0.000 0.846 106 G HN 0.357 nan 8.290 nan 0.000 0.627 107 T N -2.083 112.497 114.554 0.042 0.000 2.991 107 T HA 0.703 5.055 4.350 0.003 0.000 0.303 107 T C -0.053 174.698 174.700 0.086 0.000 1.015 107 T CA 0.224 62.365 62.100 0.069 0.000 1.007 107 T CB 1.699 70.618 68.868 0.084 0.000 1.034 107 T HN 1.801 nan 8.240 nan 0.000 0.446 108 S N 1.809 117.547 115.700 0.064 0.000 2.548 108 S HA 0.470 4.942 4.470 0.003 0.000 0.277 108 S C -0.046 174.602 174.600 0.081 0.000 1.315 108 S CA -0.519 57.731 58.200 0.082 0.000 1.050 108 S CB 0.092 63.326 63.200 0.056 0.000 0.918 108 S HN 0.666 nan 8.310 nan 0.000 0.497 109 V N 6.135 126.126 119.914 0.128 0.000 2.250 109 V HA 0.278 4.399 4.120 0.003 0.000 0.268 109 V C -0.037 176.106 176.094 0.082 0.000 1.043 109 V CA -0.677 61.668 62.300 0.075 0.000 0.814 109 V CB 0.774 32.625 31.823 0.046 0.000 1.072 109 V HN 0.958 nan 8.190 nan 0.000 0.451 110 T N 3.479 118.062 114.554 0.049 0.000 2.780 110 T HA 0.428 4.779 4.350 0.003 0.000 0.294 110 T C 0.058 174.776 174.700 0.030 0.000 0.949 110 T CA -0.258 61.868 62.100 0.044 0.000 1.074 110 T CB 1.588 70.477 68.868 0.034 0.000 0.910 110 T HN 0.234 nan 8.240 nan 0.000 0.501 111 V N 4.025 123.960 119.914 0.035 0.000 2.294 111 V HA 0.428 4.550 4.120 0.003 0.000 0.272 111 V C -0.007 176.099 176.094 0.020 0.000 1.027 111 V CA -0.481 61.834 62.300 0.025 0.000 0.823 111 V CB 0.701 32.544 31.823 0.033 0.000 1.030 111 V HN 0.966 nan 8.190 nan 0.000 0.457 112 S N 2.818 118.526 115.700 0.013 0.000 2.557 112 S HA 0.518 4.990 4.470 0.003 0.000 0.291 112 S C 0.163 174.767 174.600 0.006 0.000 1.116 112 S CA -0.539 57.667 58.200 0.011 0.000 0.992 112 S CB 1.998 65.205 63.200 0.011 0.000 1.028 112 S HN 0.661 nan 8.310 nan 0.000 0.484 113 S N 0.000 115.703 115.700 0.006 0.000 2.498 113 S HA 0.000 4.472 4.470 0.003 0.000 0.327 113 S CA 0.000 58.202 58.200 0.003 0.000 1.107 113 S CB 0.000 63.202 63.200 0.003 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517