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 2e6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTAR LVAGLEDVQV YDGEDAVFSL DLSTIIQGTW FLNGEELKSN DATA SEQUENCE EPEGQVEPGA LRYRIEQKGL QHRLILHAVK HQDSGALVGF SCPGVQDSAA DATA SEQUENCE LTIQESSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.117 45.100 0.027 0.000 0.502 2 S N 4.628 120.344 115.700 0.028 0.000 2.528 2 S HA 0.323 4.811 4.470 0.031 0.000 0.303 2 S C 0.356 174.969 174.600 0.022 0.000 1.123 2 S CA -0.573 57.644 58.200 0.028 0.000 1.138 2 S CB 0.969 64.187 63.200 0.030 0.000 0.984 2 S HN 0.041 8.366 8.310 0.026 0.000 0.474 3 S N 4.521 120.233 115.700 0.020 0.000 2.345 3 S HA -0.023 4.456 4.470 0.015 0.000 0.219 3 S C 0.706 175.315 174.600 0.016 0.000 1.031 3 S CA 0.879 59.089 58.200 0.016 0.000 0.984 3 S CB 0.720 63.929 63.200 0.014 0.000 0.874 3 S HN 0.248 8.571 8.310 0.021 0.000 0.451 4 G N 0.929 109.739 108.800 0.018 0.000 2.705 4 G HA2 0.127 4.096 3.960 0.014 0.000 0.299 4 G HA3 0.127 4.097 3.960 0.016 0.000 0.299 4 G C -1.390 173.521 174.900 0.019 0.000 1.315 4 G CA -1.097 44.012 45.100 0.017 0.000 1.045 4 G HN -0.338 7.963 8.290 0.019 0.000 0.517 5 S N 0.284 115.995 115.700 0.017 0.000 2.611 5 S HA -0.178 4.302 4.470 0.016 0.000 0.317 5 S C -0.340 174.274 174.600 0.022 0.000 1.208 5 S CA 1.297 59.508 58.200 0.017 0.000 1.217 5 S CB -0.099 63.110 63.200 0.014 0.000 1.085 5 S HN 0.089 8.408 8.310 0.015 0.000 0.529 6 S N 6.089 121.804 115.700 0.025 0.000 2.526 6 S HA 0.201 4.693 4.470 0.036 0.000 0.245 6 S C 0.989 175.607 174.600 0.031 0.000 1.103 6 S CA -1.405 56.816 58.200 0.034 0.000 1.095 6 S CB 0.074 63.299 63.200 0.042 0.000 0.826 6 S HN 0.250 8.574 8.310 0.023 0.000 0.468 7 G N 2.163 110.976 108.800 0.022 0.000 2.545 7 G HA2 -0.134 3.834 3.960 0.014 0.000 0.217 7 G HA3 -0.134 3.832 3.960 0.010 0.000 0.217 7 G C -0.319 174.589 174.900 0.014 0.000 1.218 7 G CA 1.435 46.544 45.100 0.015 0.000 0.787 7 G HN -0.051 8.173 8.290 0.020 0.078 0.571 8 T N -4.374 110.189 114.554 0.015 0.000 2.778 8 T HA 0.410 4.905 4.350 0.011 -0.139 0.293 8 T C -2.167 172.547 174.700 0.024 0.000 1.144 8 T CA -2.076 60.031 62.100 0.012 0.000 1.010 8 T CB 3.171 72.037 68.868 -0.003 0.000 1.325 8 T HN -0.917 7.333 8.240 0.016 0.000 0.515 9 A N -2.270 120.564 122.820 0.024 0.000 2.569 9 A HA 0.317 4.656 4.320 0.033 0.000 0.290 9 A C -2.465 175.131 177.584 0.021 0.000 1.136 9 A CA -0.610 51.448 52.037 0.035 0.000 0.710 9 A CB 3.203 22.244 19.000 0.068 0.000 1.303 9 A HN -0.156 8.001 8.150 0.011 0.000 0.413 10 R N -2.554 117.960 120.500 0.024 0.000 2.732 10 R HA 0.239 4.582 4.340 0.005 0.000 0.278 10 R C -1.569 174.743 176.300 0.019 0.000 0.976 10 R CA -1.658 54.450 56.100 0.014 0.000 0.963 10 R CB 2.659 32.966 30.300 0.011 0.000 1.150 10 R HN 0.130 8.419 8.270 0.031 0.000 0.478 11 L N 3.289 124.518 121.223 0.010 0.000 2.265 11 L HA 0.161 4.512 4.340 0.019 0.000 0.288 11 L C 0.011 176.889 176.870 0.014 0.000 1.058 11 L CA -0.475 54.373 54.840 0.013 0.000 0.809 11 L CB 0.996 43.057 42.059 0.003 0.000 1.179 11 L HN 0.316 8.547 8.230 0.002 0.000 0.429 12 V N 4.013 123.939 119.914 0.020 0.000 3.151 12 V HA 0.266 4.396 4.120 0.017 0.000 0.241 12 V C -0.337 175.771 176.094 0.024 0.000 1.173 12 V CA -0.225 62.088 62.300 0.021 0.000 1.154 12 V CB 1.279 33.116 31.823 0.024 0.000 0.898 12 V HN -0.053 8.151 8.190 0.024 0.000 0.473 13 A N 1.494 124.332 122.820 0.029 0.000 2.763 13 A HA 0.373 4.713 4.320 0.034 0.000 0.325 13 A C -0.088 177.522 177.584 0.044 0.000 1.209 13 A CA -1.126 50.934 52.037 0.037 0.000 0.764 13 A CB 0.608 19.633 19.000 0.043 0.000 1.120 13 A HN -0.732 7.436 8.150 0.029 0.000 0.463 14 G N 1.896 110.719 108.800 0.039 0.000 2.744 14 G HA2 0.111 4.092 3.960 0.036 0.000 0.257 14 G HA3 0.111 4.172 3.960 0.035 -0.080 0.257 14 G C -0.368 174.578 174.900 0.076 0.000 1.244 14 G CA -0.390 44.736 45.100 0.044 0.000 0.916 14 G HN 0.017 8.326 8.290 0.032 0.000 0.564 15 L N -1.451 119.828 121.223 0.094 0.000 2.505 15 L HA 0.158 4.789 4.340 0.192 -0.176 0.226 15 L C 0.179 177.139 176.870 0.150 0.000 1.211 15 L CA 0.360 55.296 54.840 0.160 0.000 0.828 15 L CB 0.906 43.074 42.059 0.183 0.000 1.331 15 L HN -0.551 7.896 8.230 0.068 -0.176 0.513 16 E N -2.190 118.141 120.200 0.218 0.000 2.366 16 E HA 0.211 4.639 4.350 0.130 0.000 0.278 16 E C -1.744 175.011 176.600 0.257 0.000 0.923 16 E CA -1.951 54.557 56.400 0.180 0.000 0.761 16 E CB 3.493 33.272 29.700 0.132 0.000 1.231 16 E HN -0.013 8.542 8.360 0.325 0.000 0.443 17 D N 1.227 121.737 120.400 0.184 0.000 2.443 17 D HA -0.031 4.862 4.640 0.254 -0.100 0.239 17 D C -0.184 176.248 176.300 0.221 0.000 1.136 17 D CA 0.739 54.863 54.000 0.206 0.000 0.879 17 D CB 0.306 41.179 40.800 0.121 0.000 1.195 17 D HN 0.142 8.590 8.370 0.129 0.000 0.443 18 V N 1.807 121.896 119.914 0.293 0.000 2.733 18 V HA 0.249 4.415 4.120 0.075 0.000 0.306 18 V C -2.166 174.018 176.094 0.149 0.000 1.084 18 V CA -1.070 61.318 62.300 0.147 0.000 0.905 18 V CB 3.041 34.804 31.823 -0.099 0.000 1.010 18 V HN -0.069 8.346 8.190 0.376 0.000 0.424 19 Q N 6.717 126.572 119.800 0.092 0.000 2.330 19 Q HA 0.902 5.519 4.340 0.113 -0.209 0.269 19 Q C -1.675 174.390 176.000 0.107 0.000 1.022 19 Q CA -1.381 54.483 55.803 0.100 0.000 0.796 19 Q CB 2.713 31.505 28.738 0.090 0.000 1.271 19 Q HN 0.151 8.461 8.270 0.066 0.000 0.450 20 V N -1.831 118.158 119.914 0.126 0.000 3.078 20 V HA 0.442 4.694 4.120 0.221 0.000 0.311 20 V C -2.247 173.988 176.094 0.236 0.000 1.138 20 V CA -2.761 59.646 62.300 0.178 0.000 1.007 20 V CB 2.901 34.786 31.823 0.104 0.000 1.045 20 V HN 0.430 8.688 8.190 0.114 0.000 0.432 21 Y N 0.305 120.625 120.300 0.032 0.000 2.281 21 Y HA 0.089 4.795 4.550 0.045 -0.130 0.337 21 Y C 0.920 176.848 175.900 0.047 0.000 1.304 21 Y CA -0.648 57.474 58.100 0.036 0.000 1.465 21 Y CB 0.944 39.415 38.460 0.018 0.000 1.350 21 Y HN 0.252 8.809 8.280 0.462 0.000 0.575 22 D N 0.366 120.860 120.400 0.158 0.000 2.472 22 D HA -0.438 4.392 4.640 0.124 -0.116 0.237 22 D C 1.262 177.634 176.300 0.120 0.000 1.141 22 D CA 2.286 56.358 54.000 0.121 0.000 0.875 22 D CB 0.675 41.520 40.800 0.076 0.000 1.192 22 D HN -0.359 8.068 8.370 0.095 0.000 0.450 23 G N 6.205 115.065 108.800 0.100 0.000 2.304 23 G HA2 -0.560 3.446 3.960 0.077 0.000 0.252 23 G HA3 -0.560 3.446 3.960 0.077 0.000 0.252 23 G C 0.293 175.243 174.900 0.084 0.000 1.014 23 G CA 0.120 45.270 45.100 0.084 0.000 0.619 23 G HN 0.389 8.738 8.290 0.099 0.000 0.525 24 E N 1.902 122.160 120.200 0.097 0.000 2.569 24 E HA -0.041 4.348 4.350 0.066 0.000 0.258 24 E C -1.453 175.187 176.600 0.067 0.000 1.390 24 E CA -0.159 56.289 56.400 0.080 0.000 1.049 24 E CB 0.346 30.104 29.700 0.096 0.000 1.009 24 E HN -0.360 7.948 8.360 0.120 0.124 0.580 25 D N -2.357 118.067 120.400 0.041 0.000 2.649 25 D HA 0.554 5.385 4.640 0.010 -0.185 0.249 25 D C -1.096 175.167 176.300 -0.063 0.000 1.112 25 D CA -1.027 52.976 54.000 0.004 0.000 0.850 25 D CB 2.077 42.904 40.800 0.044 0.000 1.399 25 D HN 0.000 8.390 8.370 0.033 0.000 0.503 26 A N 3.565 126.326 122.820 -0.098 0.000 2.295 26 A HA 0.473 4.657 4.320 -0.226 0.000 0.318 26 A C -1.954 175.417 177.584 -0.355 0.000 1.134 26 A CA -1.298 50.619 52.037 -0.200 0.000 0.827 26 A CB 2.371 21.362 19.000 -0.015 0.000 1.136 26 A HN 0.726 8.739 8.150 -0.073 0.093 0.493 27 V N -0.669 118.847 119.914 -0.664 0.000 2.760 27 V HA 0.173 4.087 4.120 -0.344 0.000 0.309 27 V C -1.267 174.293 176.094 -0.889 0.000 1.077 27 V CA -0.417 61.555 62.300 -0.546 0.000 0.910 27 V CB 3.237 34.882 31.823 -0.296 0.000 1.008 27 V HN 0.028 7.718 8.190 -0.833 0.000 0.424 28 F N 4.365 124.296 119.950 -0.033 0.000 2.591 28 F HA 0.386 4.958 4.527 0.075 0.000 0.309 28 F C -1.647 174.223 175.800 0.117 0.000 1.098 28 F CA -0.949 57.086 58.000 0.058 0.000 0.937 28 F CB 4.436 43.502 39.000 0.109 0.000 1.250 28 F HN -0.064 8.202 8.300 -0.058 0.000 0.447 29 S N -0.234 115.685 115.700 0.365 0.000 2.588 29 S HA 0.309 5.132 4.470 0.431 -0.094 0.269 29 S C -2.272 172.478 174.600 0.251 0.000 1.157 29 S CA -0.527 57.860 58.200 0.311 0.000 0.824 29 S CB 3.087 66.389 63.200 0.170 0.000 1.126 29 S HN 0.059 8.587 8.310 0.363 0.000 0.464 30 L N -6.467 114.868 121.223 0.187 0.000 2.622 30 L HA 0.814 5.318 4.340 0.101 -0.104 0.258 30 L C -2.157 174.755 176.870 0.071 0.000 0.996 30 L CA -0.221 54.679 54.840 0.100 0.000 0.858 30 L CB 3.216 45.303 42.059 0.046 0.000 1.449 30 L HN -0.076 8.278 8.230 0.207 0.000 0.411 31 D N -1.242 119.189 120.400 0.052 0.000 2.272 31 D HA 0.673 5.487 4.640 0.068 -0.133 0.247 31 D C -0.416 175.909 176.300 0.041 0.000 0.990 31 D CA -0.854 53.178 54.000 0.052 0.000 0.931 31 D CB 3.419 44.246 40.800 0.045 0.000 1.195 31 D HN -0.072 8.202 8.370 0.048 0.125 0.477 32 L N -0.689 120.566 121.223 0.053 0.000 2.250 32 L HA 0.604 5.103 4.340 0.039 -0.136 0.252 32 L C -0.161 176.736 176.870 0.045 0.000 1.054 32 L CA -1.904 52.967 54.840 0.051 0.000 0.856 32 L CB 3.674 45.781 42.059 0.080 0.000 1.443 32 L HN -0.144 8.123 8.230 0.061 0.000 0.427 33 S N -1.175 114.550 115.700 0.042 0.000 2.503 33 S HA 0.150 4.638 4.470 0.030 0.000 0.215 33 S C -0.870 173.751 174.600 0.036 0.000 1.003 33 S CA 1.344 59.563 58.200 0.033 0.000 0.910 33 S CB 1.030 64.245 63.200 0.025 0.000 0.790 33 S HN 0.293 8.630 8.310 0.045 0.000 0.514 34 T N -0.250 114.333 114.554 0.048 0.000 2.769 34 T HA 0.097 4.472 4.350 0.040 0.000 0.306 34 T C -1.688 173.053 174.700 0.068 0.000 1.400 34 T CA -1.078 61.051 62.100 0.048 0.000 1.007 34 T CB 1.363 70.254 68.868 0.040 0.000 1.392 34 T HN -0.859 7.415 8.240 0.058 0.000 0.500 35 I N 1.748 122.354 120.570 0.059 0.000 2.752 35 I HA -0.202 4.091 4.170 0.075 -0.078 0.287 35 I C -1.362 174.813 176.117 0.097 0.000 1.188 35 I CA 1.031 62.373 61.300 0.070 0.000 1.427 35 I CB 0.116 38.143 38.000 0.044 0.000 1.365 35 I HN 0.114 8.352 8.210 0.045 0.000 0.585 36 I N 2.634 123.291 120.570 0.145 0.000 2.897 36 I HA 0.264 4.510 4.170 0.127 0.000 0.299 36 I C -2.653 173.622 176.117 0.263 0.000 1.527 36 I CA -1.239 60.169 61.300 0.179 0.000 0.979 36 I CB 4.018 42.129 38.000 0.186 0.000 1.360 36 I HN -0.559 7.740 8.210 0.150 0.000 0.495 37 Q N 4.310 124.251 119.800 0.235 0.000 2.339 37 Q HA 0.351 4.912 4.340 0.369 0.000 0.268 37 Q C -1.684 174.492 176.000 0.293 0.000 1.027 37 Q CA -1.262 54.709 55.803 0.281 0.000 0.759 37 Q CB 1.922 30.761 28.738 0.167 0.000 1.244 37 Q HN 0.313 8.685 8.270 0.170 0.000 0.464 38 G N 2.828 111.934 108.800 0.511 0.000 2.990 38 G HA2 0.565 4.511 3.960 -0.023 0.000 0.208 38 G HA3 0.565 4.380 3.960 -0.357 -0.069 0.208 38 G C -1.291 173.729 174.900 0.200 0.000 1.334 38 G CA -0.858 44.330 45.100 0.146 0.000 1.024 38 G HN 0.081 8.874 8.290 0.838 0.000 0.574 39 T N 2.317 116.828 114.554 -0.071 0.000 2.912 39 T HA 0.324 4.827 4.350 0.255 0.000 0.299 39 T C -1.784 173.010 174.700 0.157 0.000 1.052 39 T CA -0.268 61.906 62.100 0.123 0.000 0.996 39 T CB 3.191 72.120 68.868 0.100 0.000 1.070 39 T HN 0.620 8.429 8.240 -0.538 0.108 0.465 40 W N 3.618 125.074 121.300 0.260 0.000 2.303 40 W HA 0.260 5.291 4.660 0.390 -0.137 0.334 40 W C -0.699 175.888 176.519 0.114 0.000 1.197 40 W CA -0.234 57.271 57.345 0.266 0.000 1.262 40 W CB 2.193 31.769 29.460 0.194 0.000 1.153 40 W HN 0.356 8.827 8.180 0.484 0.000 0.596 41 F N -1.612 118.505 119.950 0.278 0.000 2.576 41 F HA 0.870 5.640 4.527 0.080 -0.195 0.313 41 F C -1.702 174.145 175.800 0.078 0.000 1.078 41 F CA -1.561 56.504 58.000 0.107 0.000 0.921 41 F CB 4.684 43.694 39.000 0.018 0.000 1.232 41 F HN 0.692 9.409 8.300 0.695 0.000 0.459 42 L N 1.833 123.135 121.223 0.131 0.000 2.491 42 L HA 0.487 5.070 4.340 0.049 -0.213 0.267 42 L C -0.620 176.268 176.870 0.031 0.000 0.971 42 L CA -0.533 54.332 54.840 0.042 0.000 0.857 42 L CB 2.069 44.100 42.059 -0.047 0.000 1.226 42 L HN 0.377 8.644 8.230 0.062 0.000 0.408 43 N N 5.970 124.690 118.700 0.034 0.000 2.754 43 N HA -0.292 4.454 4.740 0.009 0.000 0.248 43 N C 0.050 175.590 175.510 0.051 0.000 1.093 43 N CA 1.030 54.092 53.050 0.021 0.000 0.699 43 N CB -0.557 37.928 38.487 -0.005 0.000 1.016 43 N HN 0.754 9.092 8.380 0.029 0.059 0.552 44 G N -4.530 104.337 108.800 0.113 0.000 2.176 44 G HA2 -0.481 3.596 3.960 0.195 0.000 0.252 44 G HA3 -0.481 3.532 3.960 0.087 0.000 0.252 44 G C -1.769 173.256 174.900 0.208 0.000 1.024 44 G CA 0.509 45.705 45.100 0.160 0.000 0.755 44 G HN 0.298 8.665 8.290 0.129 0.000 0.507 45 E N -1.136 119.167 120.200 0.171 0.000 2.256 45 E HA 0.197 4.554 4.350 0.013 0.000 0.267 45 E C -1.860 174.501 176.600 -0.399 0.000 0.892 45 E CA -2.241 54.144 56.400 -0.024 0.000 0.775 45 E CB 2.732 32.395 29.700 -0.062 0.000 1.207 45 E HN -0.506 7.832 8.360 0.179 0.130 0.420 46 E N 6.266 126.117 120.200 -0.582 0.000 2.044 46 E HA 0.096 3.295 4.350 -1.917 0.000 0.282 46 E C -0.615 175.707 176.600 -0.463 0.000 1.031 46 E CA -0.861 54.950 56.400 -0.981 0.000 0.824 46 E CB -0.051 29.249 29.700 -0.667 0.000 1.076 46 E HN 0.344 8.522 8.360 -0.303 0.000 0.395 47 L N 6.638 127.630 121.223 -0.384 0.000 2.468 47 L HA 0.038 4.271 4.340 -0.179 0.000 0.254 47 L C -0.299 176.529 176.870 -0.071 0.000 1.171 47 L CA -0.003 54.730 54.840 -0.179 0.000 0.809 47 L CB 0.818 42.792 42.059 -0.142 0.000 1.155 47 L HN -0.333 7.602 8.230 -0.493 0.000 0.473 48 K N -1.343 119.060 120.400 0.005 0.000 2.259 48 K HA 0.389 4.740 4.320 0.052 0.000 0.249 48 K C 0.736 177.423 176.600 0.146 0.000 0.942 48 K CA -1.796 54.530 56.287 0.065 0.000 0.816 48 K CB 2.217 34.747 32.500 0.050 0.000 1.155 48 K HN 0.154 8.401 8.250 -0.005 0.000 0.428 49 S N 4.639 120.424 115.700 0.141 0.000 2.357 49 S HA -0.214 4.376 4.470 0.199 0.000 0.221 49 S C 1.044 175.714 174.600 0.117 0.000 1.031 49 S CA 2.413 60.706 58.200 0.155 0.000 0.982 49 S CB -0.019 63.265 63.200 0.139 0.000 0.853 49 S HN 0.510 8.889 8.310 0.115 0.000 0.458 50 N N 0.560 119.312 118.700 0.088 0.000 2.178 50 N HA -0.027 4.740 4.740 0.045 0.000 0.189 50 N C -0.266 175.285 175.510 0.068 0.000 1.048 50 N CA 1.529 54.615 53.050 0.060 0.000 0.855 50 N CB 0.394 38.908 38.487 0.045 0.000 1.028 50 N HN -0.210 8.220 8.380 0.084 0.000 0.441 51 E N -2.576 117.668 120.200 0.074 0.000 2.321 51 E HA 0.356 4.774 4.350 0.114 0.000 0.278 51 E C -2.639 174.005 176.600 0.074 0.000 0.902 51 E CA -2.756 53.693 56.400 0.081 0.000 0.758 51 E CB 2.886 32.617 29.700 0.051 0.000 1.213 51 E HN -0.081 8.317 8.360 0.064 0.000 0.426 52 P HA 0.071 4.502 4.420 0.018 0.000 0.288 52 P C -1.488 175.824 177.300 0.020 0.000 1.291 52 P CA -0.233 62.889 63.100 0.038 0.000 0.766 52 P CB 1.183 32.901 31.700 0.029 0.000 1.242 53 E N -2.617 117.582 120.200 -0.002 0.000 2.427 53 E HA -0.019 4.334 4.350 0.006 0.000 0.279 53 E C -0.395 176.198 176.600 -0.012 0.000 1.120 53 E CA -0.705 55.694 56.400 -0.002 0.000 0.869 53 E CB 1.622 31.322 29.700 0.000 0.000 1.393 53 E HN -0.020 8.329 8.360 -0.017 0.000 0.443 54 G N 0.996 109.792 108.800 -0.007 0.000 2.601 54 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.224 54 G HA3 -0.261 3.690 3.960 -0.016 0.000 0.224 54 G C -0.099 174.797 174.900 -0.007 0.000 1.171 54 G CA -0.004 45.090 45.100 -0.010 0.000 1.009 54 G HN 0.292 8.581 8.290 -0.003 0.000 0.589 55 Q N 2.272 122.067 119.800 -0.010 0.000 2.212 55 Q HA -0.064 4.274 4.340 -0.003 0.000 0.199 55 Q C 0.783 176.779 176.000 -0.006 0.000 0.950 55 Q CA 0.421 56.220 55.803 -0.007 0.000 0.863 55 Q CB 0.290 29.024 28.738 -0.008 0.000 0.944 55 Q HN 0.267 8.529 8.270 -0.014 0.000 0.465 56 V N 2.507 122.414 119.914 -0.011 0.000 2.732 56 V HA -0.074 4.043 4.120 -0.005 0.000 0.297 56 V C -1.087 175.009 176.094 0.002 0.000 1.060 56 V CA -0.424 61.871 62.300 -0.009 0.000 1.038 56 V CB 0.885 32.693 31.823 -0.024 0.000 1.003 56 V HN -0.231 7.949 8.190 -0.017 0.000 0.481 57 E N 4.795 125.003 120.200 0.013 0.000 2.222 57 E HA 0.259 4.621 4.350 0.020 0.000 0.272 57 E C -1.403 175.222 176.600 0.042 0.000 0.982 57 E CA -3.024 53.389 56.400 0.023 0.000 0.842 57 E CB 0.084 29.797 29.700 0.022 0.000 1.144 57 E HN -0.021 8.346 8.360 0.012 0.000 0.397 58 P HA -0.065 4.424 4.420 0.116 0.000 0.239 58 P C -0.866 176.481 177.300 0.080 0.000 1.184 58 P CA 0.060 63.207 63.100 0.080 0.000 0.760 58 P CB 0.198 31.934 31.700 0.059 0.000 0.884 59 G N -3.211 105.625 108.800 0.060 0.000 4.951 59 G HA2 0.152 4.147 3.960 0.058 0.000 0.282 59 G HA3 0.152 4.134 3.960 0.037 0.000 0.282 59 G C -1.674 173.257 174.900 0.051 0.000 1.301 59 G CA -0.132 44.999 45.100 0.052 0.000 0.975 59 G HN -0.350 7.860 8.290 0.050 0.110 0.589 60 A N 1.435 124.295 122.820 0.067 0.000 2.026 60 A HA 0.271 4.618 4.320 0.044 0.000 0.198 60 A C -1.128 176.499 177.584 0.072 0.000 1.390 60 A CA 0.357 52.427 52.037 0.056 0.000 0.915 60 A CB 1.244 20.268 19.000 0.040 0.000 0.974 60 A HN 0.203 8.408 8.150 0.091 0.000 0.477 61 L N -5.224 116.066 121.223 0.112 0.000 2.479 61 L HA 0.359 4.765 4.340 0.111 0.000 0.255 61 L C -1.768 175.241 176.870 0.231 0.000 1.026 61 L CA -0.464 54.461 54.840 0.141 0.000 0.842 61 L CB 2.405 44.533 42.059 0.115 0.000 1.444 61 L HN -0.624 7.687 8.230 0.136 0.000 0.409 62 R N -0.234 120.400 120.500 0.224 0.000 2.387 62 R HA 0.462 4.885 4.340 0.137 0.000 0.314 62 R C -1.566 174.951 176.300 0.363 0.000 0.958 62 R CA -1.254 54.976 56.100 0.217 0.000 0.846 62 R CB 1.861 32.232 30.300 0.120 0.000 1.147 62 R HN 0.476 8.859 8.270 0.189 0.000 0.447 63 Y N -0.759 119.610 120.300 0.115 0.000 2.581 63 Y HA 0.856 5.576 4.550 0.027 -0.154 0.345 63 Y C -1.367 174.570 175.900 0.063 0.000 1.036 63 Y CA -2.440 55.691 58.100 0.052 0.000 1.042 63 Y CB 2.907 41.344 38.460 -0.038 0.000 1.289 63 Y HN 0.116 8.242 8.280 -0.257 0.000 0.471 64 R N 0.809 121.357 120.500 0.080 0.000 2.575 64 R HA 0.420 4.717 4.340 -0.072 0.000 0.293 64 R C -2.322 173.955 176.300 -0.038 0.000 0.983 64 R CA -1.474 54.632 56.100 0.011 0.000 0.887 64 R CB 4.026 34.395 30.300 0.115 0.000 1.184 64 R HN 0.360 8.666 8.270 0.060 0.000 0.445 65 I N 5.553 126.102 120.570 -0.036 0.000 2.447 65 I HA 0.447 4.743 4.170 -0.142 -0.211 0.287 65 I C -0.911 175.208 176.117 0.003 0.000 1.023 65 I CA -1.172 60.099 61.300 -0.048 0.000 1.083 65 I CB 2.856 40.865 38.000 0.015 0.000 1.245 65 I HN 0.391 8.581 8.210 -0.034 0.000 0.434 66 E N 8.366 128.572 120.200 0.010 0.000 2.102 66 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 66 E C -1.961 174.631 176.600 -0.013 0.000 0.894 66 E CA -1.735 54.668 56.400 0.006 0.000 0.746 66 E CB 1.275 30.975 29.700 0.000 0.000 1.129 66 E HN -0.134 8.227 8.360 0.002 0.000 0.416 67 Q N 5.227 125.000 119.800 -0.044 0.000 2.347 67 Q HA 0.206 4.344 4.340 -0.337 0.000 0.262 67 Q C -0.617 175.293 176.000 -0.149 0.000 0.980 67 Q CA -1.027 54.674 55.803 -0.169 0.000 0.867 67 Q CB 0.821 29.499 28.738 -0.099 0.000 1.242 67 Q HN 0.310 8.571 8.270 -0.015 0.000 0.453 68 K N 8.377 128.657 120.400 -0.201 0.000 2.687 68 K HA 0.225 4.498 4.320 -0.078 0.000 0.249 68 K C -0.253 176.288 176.600 -0.098 0.000 0.994 68 K CA -0.787 55.436 56.287 -0.107 0.000 0.913 68 K CB 1.930 34.395 32.500 -0.060 0.000 1.202 68 K HN 0.212 8.270 8.250 -0.319 0.000 0.460 69 G N 4.089 112.852 108.800 -0.062 0.000 2.699 69 G HA2 -0.449 3.513 3.960 0.003 0.000 0.351 69 G HA3 -0.449 3.509 3.960 -0.003 0.000 0.351 69 G C -0.453 174.451 174.900 0.006 0.000 1.191 69 G CA 2.090 47.181 45.100 -0.015 0.000 0.953 69 G HN 0.371 8.629 8.290 -0.054 0.000 0.557 70 L N -2.802 118.439 121.223 0.030 0.000 3.073 70 L HA 0.323 4.750 4.340 0.145 0.000 0.242 70 L C -1.747 175.175 176.870 0.085 0.000 1.317 70 L CA -0.806 54.084 54.840 0.083 0.000 1.081 70 L CB -0.796 41.303 42.059 0.066 0.000 1.456 70 L HN -0.097 8.144 8.230 0.018 0.000 0.525 71 Q N 0.442 120.262 119.800 0.033 0.000 2.350 71 Q HA 0.438 4.973 4.340 0.094 -0.139 0.255 71 Q C -1.704 174.265 176.000 -0.051 0.000 0.951 71 Q CA -0.553 55.271 55.803 0.034 0.000 0.751 71 Q CB 2.930 31.672 28.738 0.006 0.000 1.296 71 Q HN -0.096 7.968 8.270 -0.067 0.166 0.453 72 H N 5.427 124.467 119.070 -0.049 0.000 2.567 72 H HA 0.900 5.661 4.556 0.053 -0.173 0.345 72 H C -0.767 174.685 175.328 0.208 0.000 1.169 72 H CA -1.747 54.315 56.048 0.023 0.000 1.227 72 H CB 3.781 33.368 29.762 -0.290 0.000 1.607 72 H HN -0.107 8.317 8.280 0.239 0.000 0.534 73 R N -0.951 119.798 120.500 0.415 0.000 2.634 73 R HA 0.560 5.254 4.340 0.296 -0.177 0.263 73 R C -2.750 173.459 176.300 -0.152 0.000 1.060 73 R CA -0.225 55.995 56.100 0.199 0.000 0.898 73 R CB 3.891 34.240 30.300 0.082 0.000 1.253 73 R HN 0.015 8.556 8.270 0.451 0.000 0.461 74 L N 5.299 126.298 121.223 -0.374 0.000 2.541 74 L HA 0.845 5.169 4.340 -0.459 -0.259 0.266 74 L C -2.393 174.329 176.870 -0.246 0.000 0.966 74 L CA 0.051 54.536 54.840 -0.592 0.000 0.871 74 L CB 3.829 45.000 42.059 -1.481 0.000 1.232 74 L HN 0.895 8.927 8.230 -0.154 0.106 0.408 75 I N 6.451 126.896 120.570 -0.208 0.000 2.377 75 I HA 0.343 4.533 4.170 -0.215 -0.149 0.293 75 I C -1.361 174.528 176.117 -0.380 0.000 0.987 75 I CA -1.214 59.919 61.300 -0.277 0.000 1.185 75 I CB 2.327 40.134 38.000 -0.322 0.000 1.341 75 I HN 0.614 8.712 8.210 -0.187 0.000 0.455 76 L N 6.757 127.803 121.223 -0.296 0.000 2.313 76 L HA 0.459 4.723 4.340 -0.127 0.000 0.273 76 L C -0.876 175.865 176.870 -0.215 0.000 1.028 76 L CA -1.292 53.438 54.840 -0.183 0.000 0.871 76 L CB -0.234 41.823 42.059 -0.004 0.000 1.242 76 L HN 0.732 8.721 8.230 -0.214 0.113 0.434 77 H N 3.418 122.519 119.070 0.053 0.000 2.646 77 H HA -0.004 4.691 4.556 0.024 -0.124 0.325 77 H C -0.196 175.159 175.328 0.046 0.000 1.075 77 H CA -0.296 55.772 56.048 0.034 0.000 1.421 77 H CB -0.148 29.625 29.762 0.017 0.000 1.461 77 H HN -0.290 7.780 8.280 -0.351 0.000 0.525 78 A N 1.324 124.228 122.820 0.140 0.000 2.917 78 A HA -0.456 4.110 4.320 0.091 -0.192 0.286 78 A C -1.394 176.243 177.584 0.087 0.000 1.435 78 A CA 0.198 52.297 52.037 0.104 0.000 0.737 78 A CB -1.705 17.356 19.000 0.101 0.000 1.049 78 A HN 0.717 9.288 8.150 0.128 -0.345 0.483 79 V N -4.965 114.996 119.914 0.079 0.000 2.521 79 V HA -0.038 4.121 4.120 0.065 0.000 0.286 79 V C -0.407 175.734 176.094 0.078 0.000 1.034 79 V CA -0.895 61.449 62.300 0.073 0.000 1.045 79 V CB -0.027 31.841 31.823 0.076 0.000 0.974 79 V HN 0.169 8.302 8.190 0.077 0.103 0.480 80 K N 7.140 127.579 120.400 0.066 0.000 2.154 80 K HA 0.035 4.409 4.320 0.090 0.000 0.264 80 K C 0.721 177.370 176.600 0.082 0.000 1.008 80 K CA -0.011 56.321 56.287 0.074 0.000 0.937 80 K CB 0.514 33.045 32.500 0.052 0.000 1.002 80 K HN 0.196 8.479 8.250 0.054 0.000 0.469 81 H N 4.880 123.959 119.070 0.014 0.000 2.372 81 H HA -0.238 4.318 4.556 -0.000 0.000 0.301 81 H C 1.432 176.760 175.328 0.000 0.000 1.065 81 H CA 3.665 59.714 56.048 0.001 0.000 1.364 81 H CB 0.672 30.427 29.762 -0.012 0.000 1.406 81 H HN 0.288 8.810 8.280 0.197 -0.124 0.521 82 Q N -2.569 117.166 119.800 -0.108 0.000 2.344 82 Q HA -0.280 3.931 4.340 -0.216 0.000 0.212 82 Q C -0.058 175.836 176.000 -0.176 0.000 0.991 82 Q CA 2.372 58.084 55.803 -0.153 0.000 0.897 82 Q CB -0.976 27.748 28.738 -0.023 0.000 0.915 82 Q HN 0.528 8.842 8.270 0.073 0.000 0.438 83 D N -1.433 118.888 120.400 -0.132 0.000 2.561 83 D HA 0.195 4.784 4.640 -0.086 0.000 0.232 83 D C -0.750 175.486 176.300 -0.106 0.000 1.198 83 D CA -0.780 53.165 54.000 -0.091 0.000 0.826 83 D CB -0.341 40.435 40.800 -0.040 0.000 0.992 83 D HN -0.537 7.720 8.370 -0.096 0.055 0.490 84 S N -0.662 114.913 115.700 -0.208 0.000 2.549 84 S HA -0.131 4.279 4.470 -0.099 0.000 0.278 84 S C 1.135 175.690 174.600 -0.076 0.000 1.344 84 S CA 1.836 59.938 58.200 -0.162 0.000 1.025 84 S CB 0.603 63.641 63.200 -0.271 0.000 0.851 84 S HN -0.271 7.676 8.310 -0.335 0.162 0.530 85 G N -0.075 108.707 108.800 -0.030 0.000 2.395 85 G HA2 -0.350 3.607 3.960 0.010 0.000 0.300 85 G HA3 -0.350 3.599 3.960 -0.017 0.000 0.300 85 G C -0.927 173.964 174.900 -0.016 0.000 0.998 85 G CA 0.400 45.493 45.100 -0.011 0.000 1.046 85 G HN 0.319 8.601 8.290 -0.014 0.000 0.513 86 A N -1.055 121.759 122.820 -0.010 0.000 2.346 86 A HA 0.030 4.586 4.320 -0.023 -0.249 0.255 86 A C -0.876 176.689 177.584 -0.032 0.000 1.113 86 A CA -1.043 50.983 52.037 -0.019 0.000 0.798 86 A CB 2.019 21.012 19.000 -0.011 0.000 1.073 86 A HN 0.415 8.499 8.150 0.005 0.069 0.502 87 L N 0.495 121.697 121.223 -0.034 0.000 2.345 87 L HA 0.590 5.054 4.340 -0.063 -0.162 0.274 87 L C -1.361 175.481 176.870 -0.047 0.000 0.999 87 L CA -1.297 53.518 54.840 -0.042 0.000 0.849 87 L CB 1.634 43.686 42.059 -0.012 0.000 1.220 87 L HN 0.137 8.431 8.230 -0.020 -0.077 0.422 88 V N 8.013 127.835 119.914 -0.154 0.000 2.313 88 V HA 0.721 5.104 4.120 0.015 -0.254 0.278 88 V C -0.601 175.483 176.094 -0.017 0.000 1.017 88 V CA -2.578 59.630 62.300 -0.153 0.000 0.823 88 V CB 0.367 31.791 31.823 -0.665 0.000 1.010 88 V HN -0.039 8.023 8.190 -0.212 0.000 0.443 89 G N 6.179 115.071 108.800 0.153 0.000 2.660 89 G HA2 0.617 4.599 3.960 0.036 0.000 0.294 89 G HA3 0.617 4.553 3.960 -0.040 0.000 0.294 89 G C -3.322 171.582 174.900 0.006 0.000 1.369 89 G CA -0.845 44.287 45.100 0.053 0.000 0.912 89 G HN -0.304 8.138 8.290 0.253 0.000 0.479 90 F N 2.373 122.049 119.950 -0.457 0.000 2.347 90 F HA 0.741 5.012 4.527 -0.684 -0.154 0.366 90 F C -1.570 173.970 175.800 -0.432 0.000 1.107 90 F CA -2.869 54.686 58.000 -0.741 0.000 1.058 90 F CB 2.460 40.655 39.000 -1.342 0.000 1.236 90 F HN -0.455 7.751 8.300 -0.156 0.000 0.456 91 S N 8.198 123.405 115.700 -0.822 0.000 2.489 91 S HA 0.297 4.375 4.470 -0.653 0.000 0.277 91 S C -0.794 173.205 174.600 -1.002 0.000 1.230 91 S CA -1.062 56.691 58.200 -0.744 0.000 1.053 91 S CB 0.306 63.236 63.200 -0.450 0.000 0.955 91 S HN 0.682 8.725 8.310 -0.446 0.000 0.488 92 C N 1.915 120.736 119.300 -0.799 0.000 3.090 92 C HA 0.502 4.680 4.460 -0.469 0.000 0.305 92 C C -2.111 172.721 174.990 -0.264 0.000 1.292 92 C CA -3.109 55.573 59.018 -0.559 0.000 1.482 92 C CB 3.329 30.731 27.740 -0.563 0.000 1.897 92 C HN 0.116 7.976 8.230 -0.617 0.000 0.469 93 P HA -0.048 4.314 4.420 -0.096 0.000 0.252 93 P C -1.085 176.177 177.300 -0.063 0.000 1.694 93 P CA 0.354 63.402 63.100 -0.087 0.000 1.163 93 P CB -2.230 29.442 31.700 -0.047 0.000 1.934 94 G N 0.306 109.058 108.800 -0.080 0.000 3.246 94 G HA2 -0.157 3.775 3.960 -0.046 0.000 0.218 94 G HA3 -0.157 3.883 3.960 -0.032 -0.100 0.218 94 G C -1.777 173.086 174.900 -0.062 0.000 0.978 94 G CA 0.278 45.346 45.100 -0.053 0.000 0.825 94 G HN 0.190 8.386 8.290 -0.110 0.029 0.546 95 V N -0.124 119.731 119.914 -0.099 0.000 2.971 95 V HA 0.288 4.362 4.120 -0.076 0.000 0.309 95 V C -2.656 173.338 176.094 -0.166 0.000 1.130 95 V CA -0.495 61.745 62.300 -0.100 0.000 0.964 95 V CB 4.129 35.919 31.823 -0.055 0.000 1.029 95 V HN -0.558 7.551 8.190 -0.135 0.000 0.427 96 Q N 4.353 124.069 119.800 -0.140 0.000 2.350 96 Q HA 0.208 4.403 4.340 -0.241 0.000 0.255 96 Q C -1.820 174.099 176.000 -0.134 0.000 0.951 96 Q CA -0.593 55.105 55.803 -0.175 0.000 0.751 96 Q CB 1.641 30.281 28.738 -0.164 0.000 1.296 96 Q HN 0.247 8.456 8.270 -0.101 0.000 0.453 97 D N 5.870 126.184 120.400 -0.143 0.000 2.609 97 D HA 0.289 4.877 4.640 -0.087 0.000 0.239 97 D C -2.358 173.884 176.300 -0.098 0.000 1.229 97 D CA -0.542 53.402 54.000 -0.093 0.000 0.808 97 D CB 2.791 43.563 40.800 -0.047 0.000 1.448 97 D HN 0.194 8.450 8.370 -0.190 0.000 0.433 98 S N -0.917 114.743 115.700 -0.066 0.000 2.615 98 S HA 0.276 4.797 4.470 -0.044 -0.078 0.269 98 S C -2.161 172.420 174.600 -0.033 0.000 1.161 98 S CA -0.808 57.358 58.200 -0.057 0.000 0.817 98 S CB 3.543 66.691 63.200 -0.088 0.000 1.131 98 S HN 0.043 8.322 8.310 -0.051 0.000 0.467 99 A N -1.197 121.590 122.820 -0.056 0.000 2.437 99 A HA 0.379 4.702 4.320 0.004 0.000 0.292 99 A C -2.424 175.119 177.584 -0.069 0.000 1.173 99 A CA -1.220 50.793 52.037 -0.040 0.000 0.785 99 A CB 3.217 22.209 19.000 -0.012 0.000 1.351 99 A HN 0.570 8.543 8.150 -0.087 0.125 0.431 100 A N -1.070 121.748 122.820 -0.002 0.000 2.304 100 A HA 0.695 5.165 4.320 -0.027 -0.167 0.314 100 A C -2.044 175.585 177.584 0.075 0.000 1.187 100 A CA -1.955 50.088 52.037 0.010 0.000 0.810 100 A CB 2.325 21.340 19.000 0.025 0.000 1.183 100 A HN 0.115 8.464 8.150 0.051 -0.168 0.487 101 L N 6.652 127.910 121.223 0.059 0.000 2.264 101 L HA 0.829 5.564 4.340 0.283 -0.225 0.287 101 L C -1.354 175.578 176.870 0.102 0.000 1.039 101 L CA -1.370 53.570 54.840 0.166 0.000 0.829 101 L CB 1.642 43.811 42.059 0.183 0.000 1.211 101 L HN 0.555 8.669 8.230 0.001 0.117 0.427 102 T N 10.241 124.857 114.554 0.105 0.000 2.806 102 T HA 0.173 4.635 4.350 0.040 -0.089 0.290 102 T C -1.769 172.971 174.700 0.067 0.000 0.966 102 T CA 0.855 62.994 62.100 0.064 0.000 1.060 102 T CB 1.104 70.005 68.868 0.056 0.000 0.927 102 T HN -0.054 8.266 8.240 0.134 0.000 0.485 103 I N 6.564 127.164 120.570 0.050 0.000 2.439 103 I HA 0.567 5.022 4.170 0.065 -0.246 0.285 103 I C -0.853 175.331 176.117 0.111 0.000 1.021 103 I CA -1.550 59.794 61.300 0.074 0.000 1.091 103 I CB 2.307 40.359 38.000 0.086 0.000 1.242 103 I HN 0.454 8.681 8.210 0.028 0.000 0.439 104 Q N 6.415 126.185 119.800 -0.050 0.000 2.214 104 Q HA 0.200 4.527 4.340 -0.021 0.000 0.251 104 Q C -1.021 174.794 176.000 -0.307 0.000 0.936 104 Q CA -2.038 53.654 55.803 -0.185 0.000 0.894 104 Q CB 1.748 30.239 28.738 -0.412 0.000 1.252 104 Q HN -0.199 8.003 8.270 -0.113 0.000 0.448 105 E N 0.872 120.844 120.200 -0.380 0.000 2.316 105 E HA -0.072 4.025 4.350 -0.422 0.000 0.275 105 E C -0.323 176.111 176.600 -0.277 0.000 1.029 105 E CA 0.449 56.595 56.400 -0.422 0.000 0.871 105 E CB 0.234 29.640 29.700 -0.491 0.000 1.022 105 E HN 0.229 8.403 8.360 -0.309 0.000 0.418 106 S N 4.450 120.076 115.700 -0.123 0.000 2.353 106 S HA -0.184 4.427 4.470 0.235 0.000 0.222 106 S C 0.010 174.632 174.600 0.038 0.000 1.035 106 S CA 2.269 60.513 58.200 0.073 0.000 1.025 106 S CB 0.349 63.623 63.200 0.122 0.000 0.902 106 S HN 0.378 8.622 8.310 -0.111 0.000 0.440 107 S N -0.823 114.865 115.700 -0.021 0.000 2.651 107 S HA 0.094 4.569 4.470 0.009 0.000 0.291 107 S C -0.389 174.182 174.600 -0.048 0.000 1.141 107 S CA 0.034 58.224 58.200 -0.017 0.000 1.027 107 S CB 1.038 64.230 63.200 -0.014 0.000 1.043 107 S HN -0.564 7.717 8.310 -0.049 0.000 0.530 108 G N 0.379 109.162 108.800 -0.028 0.000 2.798 108 G HA2 0.425 4.353 3.960 -0.053 0.000 0.286 108 G HA3 0.425 4.367 3.960 -0.029 0.000 0.286 108 G C -2.939 171.949 174.900 -0.021 0.000 1.389 108 G CA -1.188 43.892 45.100 -0.034 0.000 0.894 108 G HN 0.024 8.307 8.290 -0.012 0.000 0.488 109 P HA 0.219 4.632 4.420 -0.011 0.000 0.269 109 P C -1.250 176.047 177.300 -0.006 0.000 1.263 109 P CA 0.016 63.109 63.100 -0.011 0.000 0.813 109 P CB -0.012 31.683 31.700 -0.009 0.000 0.868 110 S N 3.349 119.046 115.700 -0.004 0.000 3.608 110 S HA 0.072 4.542 4.470 -0.000 0.000 0.234 110 S C 0.198 174.798 174.600 -0.000 0.000 1.077 110 S CA 0.431 58.630 58.200 -0.001 0.000 0.827 110 S CB 1.528 64.729 63.200 0.001 0.000 0.964 110 S HN 0.448 8.755 8.310 -0.005 0.000 0.547 111 S N 1.766 117.465 115.700 -0.000 0.000 2.608 111 S HA 0.263 4.733 4.470 0.001 0.000 0.291 111 S C -0.112 174.487 174.600 -0.000 0.000 1.146 111 S CA 0.269 58.469 58.200 0.000 0.000 1.043 111 S CB 0.617 63.817 63.200 0.001 0.000 1.037 111 S HN 0.027 8.337 8.310 -0.001 0.000 0.520 112 G N 0.000 108.800 108.800 0.000 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 112 G CA 0.000 45.100 45.100 0.000 0.000 0.502 112 G HN 0.000 8.290 8.290 0.001 0.000 0.925