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 1j26_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEHA KQASSYIPLD RLSISYCRSS GPGGQNVNKV NSKAEVRFHL DATA SEQUENCE ASADWIEEPV RQKIALTHKN KINKAGELVL TSESSRYQFR NLAECLQKIR DATA SEQUENCE DMIAEASGPS 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.571 116.271 115.700 0.000 0.000 3.355 2 S HA -0.031 4.438 4.470 -0.000 0.000 0.293 2 S C 0.203 174.803 174.600 -0.000 0.000 1.197 2 S CA 0.079 58.279 58.200 -0.000 0.000 1.117 2 S CB -0.841 62.359 63.200 -0.001 0.000 1.587 2 S HN 0.079 8.389 8.310 0.000 0.000 0.536 3 S N 3.361 119.062 115.700 0.001 0.000 3.736 3 S HA -0.422 4.050 4.470 0.003 0.000 0.627 3 S C -1.274 173.328 174.600 0.002 0.000 2.426 3 S CA 1.447 59.648 58.200 0.002 0.000 4.022 3 S CB -0.198 63.002 63.200 0.001 0.000 0.237 3 S HN -0.045 8.253 8.310 0.001 0.012 0.967 4 G N -1.241 107.561 108.800 0.003 0.000 2.594 4 G HA2 -0.090 3.871 3.960 0.003 0.000 0.422 4 G HA3 -0.090 3.872 3.960 0.004 0.000 0.422 4 G C -1.236 173.669 174.900 0.007 0.000 1.190 4 G CA -0.341 44.761 45.100 0.004 0.000 1.234 4 G HN -0.006 8.286 8.290 0.003 0.000 0.584 5 S N 0.236 115.941 115.700 0.008 0.000 3.341 5 S HA -0.338 4.142 4.470 0.016 0.000 0.414 5 S C -0.728 173.881 174.600 0.016 0.000 0.869 5 S CA 0.625 58.834 58.200 0.015 0.000 1.349 5 S CB -0.041 63.170 63.200 0.019 0.000 0.938 5 S HN 0.014 8.327 8.310 0.005 0.000 0.615 6 S N 2.104 117.812 115.700 0.014 0.000 2.524 6 S HA 0.247 4.727 4.470 0.017 0.000 0.227 6 S C -0.674 173.936 174.600 0.016 0.000 1.304 6 S CA 0.024 58.232 58.200 0.014 0.000 1.185 6 S CB 0.273 63.479 63.200 0.010 0.000 1.104 6 S HN -0.055 8.263 8.310 0.013 0.000 0.475 7 G N 2.588 111.402 108.800 0.024 0.000 2.428 7 G HA2 0.138 4.114 3.960 0.026 0.000 0.305 7 G HA3 0.138 4.121 3.960 0.038 0.000 0.305 7 G C -1.560 173.366 174.900 0.043 0.000 1.260 7 G CA 0.407 45.527 45.100 0.033 0.000 0.853 7 G HN -0.387 7.919 8.290 0.027 0.000 0.480 8 E N -0.293 119.945 120.200 0.063 0.000 3.117 8 E HA 0.254 4.633 4.350 0.048 0.000 0.262 8 E C -1.688 174.971 176.600 0.098 0.000 1.202 8 E CA 0.657 57.091 56.400 0.056 0.000 0.853 8 E CB 0.239 29.954 29.700 0.025 0.000 1.426 8 E HN 0.026 8.431 8.360 0.076 0.000 0.387 9 H N 2.108 121.182 119.070 0.007 0.000 3.221 9 H HA 0.096 4.661 4.556 0.014 0.000 0.324 9 H C -1.862 173.476 175.328 0.016 0.000 1.212 9 H CA 0.548 56.603 56.048 0.011 0.000 1.624 9 H CB 0.455 30.221 29.762 0.007 0.000 1.899 9 H HN -0.280 8.085 8.280 0.141 0.000 0.538 10 A N 6.241 129.143 122.820 0.136 0.000 2.768 10 A HA 0.282 4.709 4.320 0.178 0.000 0.299 10 A C -1.163 176.461 177.584 0.066 0.000 1.171 10 A CA 0.082 52.192 52.037 0.122 0.000 0.759 10 A CB 1.214 20.259 19.000 0.074 0.000 1.267 10 A HN 0.186 8.349 8.150 0.021 0.000 0.421 11 K N 2.492 122.943 120.400 0.085 0.000 2.565 11 K HA 0.291 4.630 4.320 0.032 0.000 0.249 11 K C -0.172 176.473 176.600 0.076 0.000 0.958 11 K CA 0.099 56.415 56.287 0.048 0.000 0.806 11 K CB 1.156 33.655 32.500 -0.003 0.000 1.194 11 K HN 0.243 8.590 8.250 0.162 0.000 0.434 12 Q N 2.947 122.780 119.800 0.056 0.000 1.896 12 Q HA -0.127 4.247 4.340 0.058 0.000 0.205 12 Q C 0.437 176.471 176.000 0.056 0.000 0.978 12 Q CA 1.442 57.276 55.803 0.052 0.000 0.850 12 Q CB 0.457 29.217 28.738 0.036 0.000 0.908 12 Q HN 0.331 8.627 8.270 0.043 0.000 0.431 13 A N -0.981 121.865 122.820 0.043 0.000 2.248 13 A HA 0.242 4.586 4.320 0.039 0.000 0.316 13 A C 0.062 177.670 177.584 0.040 0.000 1.101 13 A CA -0.755 51.303 52.037 0.035 0.000 0.875 13 A CB 0.932 19.942 19.000 0.017 0.000 1.207 13 A HN -0.270 7.901 8.150 0.036 0.000 0.504 14 S N -2.165 113.533 115.700 -0.003 0.000 2.686 14 S HA 0.105 4.597 4.470 0.036 0.000 0.270 14 S C -0.014 174.504 174.600 -0.137 0.000 1.194 14 S CA -0.251 57.883 58.200 -0.110 0.000 0.990 14 S CB 1.860 64.847 63.200 -0.356 0.000 1.029 14 S HN 0.088 8.393 8.310 -0.007 0.000 0.560 15 S N -1.474 114.096 115.700 -0.217 0.000 2.590 15 S HA 0.138 4.537 4.470 -0.120 0.000 0.281 15 S C -0.063 174.441 174.600 -0.160 0.000 1.068 15 S CA 0.461 58.584 58.200 -0.127 0.000 1.193 15 S CB 0.926 64.122 63.200 -0.007 0.000 1.040 15 S HN 0.220 8.273 8.310 -0.429 0.000 0.544 16 Y N -0.061 120.216 120.300 -0.038 0.000 2.097 16 Y HA -0.127 4.391 4.550 -0.054 0.000 0.282 16 Y C -0.106 175.718 175.900 -0.126 0.000 1.152 16 Y CA 0.176 58.231 58.100 -0.074 0.000 1.136 16 Y CB -0.542 37.869 38.460 -0.081 0.000 0.975 16 Y HN -0.609 7.553 8.280 -0.197 0.000 0.498 17 I N -4.599 115.657 120.570 -0.522 0.000 8.141 17 I HA -0.157 3.459 4.170 -0.923 0.000 0.126 17 I C -1.842 174.061 176.117 -0.356 0.000 1.794 17 I CA -1.023 59.950 61.300 -0.545 0.000 2.140 17 I CB -1.444 36.334 38.000 -0.370 0.000 3.671 17 I HN -0.193 7.269 8.210 -1.247 0.000 0.200 18 P HA 0.185 4.526 4.420 -0.132 0.000 0.271 18 P C 0.121 177.244 177.300 -0.295 0.000 1.380 18 P CA -0.699 62.230 63.100 -0.285 0.000 0.992 18 P CB 0.149 31.670 31.700 -0.299 0.000 1.230 19 L N 5.014 126.141 121.223 -0.160 0.000 2.013 19 L HA -0.411 3.866 4.340 -0.105 0.000 0.212 19 L C 1.667 178.492 176.870 -0.076 0.000 1.073 19 L CA 3.092 57.877 54.840 -0.092 0.000 0.753 19 L CB -0.405 41.646 42.059 -0.013 0.000 0.890 19 L HN -0.198 7.962 8.230 -0.116 0.000 0.432 20 D N -4.758 115.601 120.400 -0.068 0.000 2.224 20 D HA -0.176 4.451 4.640 -0.021 0.000 0.205 20 D C 1.245 177.522 176.300 -0.040 0.000 0.965 20 D CA 1.886 55.862 54.000 -0.040 0.000 0.852 20 D CB -0.102 40.679 40.800 -0.032 0.000 0.947 20 D HN 0.022 8.341 8.370 -0.075 0.006 0.494 21 R N -2.090 118.357 120.500 -0.088 0.000 2.081 21 R HA -0.196 4.148 4.340 0.007 0.000 0.235 21 R C 1.064 177.369 176.300 0.009 0.000 1.131 21 R CA 1.486 57.555 56.100 -0.053 0.000 0.960 21 R CB 0.363 30.565 30.300 -0.163 0.000 0.856 21 R HN -0.498 7.545 8.270 -0.151 0.137 0.436 22 L N -3.327 117.869 121.223 -0.046 0.000 2.470 22 L HA -0.141 4.316 4.340 0.196 0.000 0.243 22 L C -0.271 176.650 176.870 0.085 0.000 1.227 22 L CA 0.431 55.315 54.840 0.074 0.000 0.824 22 L CB 0.482 42.564 42.059 0.039 0.000 1.175 22 L HN -0.745 7.295 8.230 -0.136 0.108 0.503 23 S N -1.985 113.791 115.700 0.126 0.000 2.565 23 S HA 0.184 4.675 4.470 0.035 0.000 0.290 23 S C -0.808 173.813 174.600 0.034 0.000 1.150 23 S CA -0.857 57.383 58.200 0.065 0.000 1.058 23 S CB 0.959 64.202 63.200 0.071 0.000 1.032 23 S HN 0.275 8.707 8.310 0.204 0.000 0.510 24 I N 3.293 123.838 120.570 -0.042 0.000 2.646 24 I HA 0.432 4.691 4.170 -0.064 -0.128 0.299 24 I C -0.302 175.679 176.117 -0.226 0.000 1.036 24 I CA -1.647 59.575 61.300 -0.130 0.000 1.074 24 I CB 3.582 41.468 38.000 -0.191 0.000 1.258 24 I HN 0.271 8.448 8.210 -0.054 0.000 0.430 25 S N 4.871 120.407 115.700 -0.273 0.000 2.677 25 S HA 0.250 4.489 4.470 -0.386 0.000 0.283 25 S C -1.521 172.872 174.600 -0.346 0.000 1.159 25 S CA -1.126 56.891 58.200 -0.306 0.000 1.001 25 S CB 1.543 64.672 63.200 -0.118 0.000 1.032 25 S HN 0.398 8.499 8.310 -0.209 0.084 0.487 26 Y N 6.029 126.349 120.300 0.034 0.000 2.299 26 Y HA 0.526 5.259 4.550 0.030 -0.165 0.335 26 Y C 0.864 176.777 175.900 0.022 0.000 1.287 26 Y CA -1.209 56.909 58.100 0.029 0.000 1.424 26 Y CB 1.077 39.556 38.460 0.031 0.000 1.326 26 Y HN 0.350 8.163 8.280 -0.779 0.000 0.567 27 C N -1.467 117.938 119.300 0.175 0.000 3.292 27 C HA 0.297 4.808 4.460 0.085 0.000 0.369 27 C C -0.754 174.285 174.990 0.080 0.000 1.664 27 C CA -2.521 56.554 59.018 0.095 0.000 1.204 27 C CB 2.677 30.452 27.740 0.057 0.000 1.978 27 C HN 0.203 8.478 8.230 0.224 0.089 0.435 28 R N -0.779 119.751 120.500 0.049 0.000 2.316 28 R HA 0.099 4.346 4.340 0.032 0.112 0.201 28 R C -1.088 175.225 176.300 0.022 0.000 0.888 28 R CA -0.097 56.022 56.100 0.032 0.000 1.041 28 R CB 0.580 30.895 30.300 0.025 0.000 1.115 28 R HN 0.564 8.859 8.270 0.042 0.000 0.559 29 S N -1.463 114.251 115.700 0.023 0.000 2.862 29 S HA -0.260 4.221 4.470 0.019 0.000 0.856 29 S C -1.150 173.456 174.600 0.011 0.000 0.886 29 S CA 0.236 58.446 58.200 0.017 0.000 1.464 29 S CB 0.206 63.414 63.200 0.014 0.000 1.050 29 S HN -0.028 8.298 8.310 0.027 0.000 0.253 30 S N 3.830 119.536 115.700 0.010 0.000 2.501 30 S HA 0.167 4.641 4.470 0.006 0.000 0.301 30 S C -0.153 174.450 174.600 0.006 0.000 1.096 30 S CA -0.139 58.065 58.200 0.007 0.000 1.063 30 S CB 0.829 64.032 63.200 0.007 0.000 1.042 30 S HN 0.285 8.602 8.310 0.011 0.000 0.494 31 G N 2.923 111.725 108.800 0.004 0.000 2.657 31 G HA2 0.195 4.157 3.960 0.003 0.000 0.303 31 G HA3 0.195 4.157 3.960 0.003 0.000 0.303 31 G C -1.237 173.665 174.900 0.002 0.000 1.457 31 G CA -0.082 45.020 45.100 0.003 0.000 0.982 31 G HN -0.189 8.103 8.290 0.003 0.000 0.583 32 P HA 0.151 4.571 4.420 0.001 0.000 0.240 32 P C -0.352 176.948 177.300 0.000 0.000 1.190 32 P CA 0.338 63.438 63.100 0.001 0.000 0.781 32 P CB 0.975 32.676 31.700 0.001 0.000 0.931 33 G N -0.444 108.357 108.800 0.000 0.000 5.005 33 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.222 33 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.222 33 G C -0.605 174.295 174.900 0.000 0.000 1.437 33 G CA -0.099 45.001 45.100 -0.000 0.000 0.894 33 G HN -0.096 8.155 8.290 0.001 0.040 0.394 34 G N 0.527 109.327 108.800 0.000 0.000 2.964 34 G HA2 0.042 4.002 3.960 0.001 0.000 0.191 34 G HA3 0.042 4.002 3.960 0.001 0.000 0.191 34 G C 0.075 174.974 174.900 -0.000 0.000 1.978 34 G CA 0.003 45.103 45.100 0.001 0.000 0.861 34 G HN -0.018 8.272 8.290 0.000 0.000 0.584 35 Q N -0.349 119.451 119.800 -0.001 0.000 2.177 35 Q HA 0.133 4.472 4.340 -0.003 0.000 0.183 35 Q C 0.074 176.072 176.000 -0.004 0.000 1.040 35 Q CA -0.639 55.163 55.803 -0.003 0.000 1.089 35 Q CB 0.533 29.269 28.738 -0.003 0.000 1.130 35 Q HN 0.014 8.284 8.270 -0.000 0.000 0.575 36 N N -0.497 118.199 118.700 -0.007 0.000 2.048 36 N HA -0.227 4.509 4.740 -0.008 0.000 0.193 36 N C 0.415 175.918 175.510 -0.010 0.000 1.061 36 N CA 0.840 53.885 53.050 -0.009 0.000 0.849 36 N CB 0.198 38.678 38.487 -0.012 0.000 1.044 36 N HN 0.036 8.412 8.380 -0.007 0.000 0.429 37 V N -0.057 119.848 119.914 -0.014 0.000 5.678 37 V HA -0.352 3.756 4.120 -0.020 0.000 0.205 37 V C -1.533 174.553 176.094 -0.012 0.000 0.703 37 V CA -0.038 62.254 62.300 -0.014 0.000 0.545 37 V CB -0.213 31.604 31.823 -0.009 0.000 0.202 37 V HN 0.047 8.227 8.190 -0.016 0.000 0.481 38 N N 2.316 121.007 118.700 -0.014 0.000 2.132 38 N HA -0.065 4.670 4.740 -0.009 0.000 0.187 38 N C 0.356 175.859 175.510 -0.012 0.000 1.038 38 N CA 1.590 54.633 53.050 -0.012 0.000 0.846 38 N CB 0.313 38.792 38.487 -0.013 0.000 1.012 38 N HN 0.075 8.444 8.380 -0.018 0.000 0.429 39 K N -3.126 117.264 120.400 -0.017 0.000 2.521 39 K HA 0.112 4.426 4.320 -0.011 0.000 0.213 39 K C -0.783 175.803 176.600 -0.022 0.000 1.223 39 K CA -0.153 56.124 56.287 -0.016 0.000 1.013 39 K CB 1.356 33.847 32.500 -0.016 0.000 1.017 39 K HN -0.360 7.877 8.250 -0.021 0.000 0.591 40 V N 3.541 123.437 119.914 -0.030 0.000 2.324 40 V HA -0.142 3.949 4.120 -0.048 0.000 0.244 40 V C -1.444 174.632 176.094 -0.031 0.000 1.144 40 V CA 0.015 62.289 62.300 -0.043 0.000 1.158 40 V CB -0.211 31.576 31.823 -0.061 0.000 1.254 40 V HN -0.271 7.902 8.190 -0.029 0.000 0.492 41 N N 9.910 128.597 118.700 -0.021 0.000 3.259 41 N HA 0.075 4.990 4.740 0.002 -0.175 0.308 41 N C -1.567 173.943 175.510 0.000 0.000 1.334 41 N CA -0.878 52.170 53.050 -0.003 0.000 1.202 41 N CB -1.049 37.441 38.487 0.005 0.000 1.485 41 N HN -0.120 8.245 8.380 -0.024 0.000 0.549 42 S N -0.579 115.114 115.700 -0.012 0.000 2.395 42 S HA 0.132 4.607 4.470 0.009 0.000 0.207 42 S C -1.842 172.764 174.600 0.010 0.000 1.454 42 S CA -0.692 57.499 58.200 -0.014 0.000 1.211 42 S CB 1.312 64.472 63.200 -0.067 0.000 1.093 42 S HN -0.364 7.869 8.310 -0.021 0.065 0.472 43 K N 3.110 123.547 120.400 0.061 0.000 2.156 43 K HA 0.249 4.601 4.320 0.053 0.000 0.250 43 K C -2.059 174.642 176.600 0.168 0.000 0.955 43 K CA -2.174 54.162 56.287 0.082 0.000 0.855 43 K CB 3.624 36.164 32.500 0.068 0.000 1.101 43 K HN 0.137 8.353 8.250 0.087 0.086 0.434 44 A N 2.830 125.745 122.820 0.159 0.000 2.331 44 A HA 0.480 5.140 4.320 0.390 -0.106 0.320 44 A C -2.432 175.228 177.584 0.126 0.000 1.138 44 A CA -1.672 50.504 52.037 0.231 0.000 0.790 44 A CB 3.216 22.346 19.000 0.216 0.000 1.206 44 A HN 0.129 8.340 8.150 0.101 0.000 0.470 45 E N 3.818 124.075 120.200 0.094 0.000 2.288 45 E HA 0.975 5.537 4.350 0.057 -0.178 0.268 45 E C -1.878 174.748 176.600 0.043 0.000 0.885 45 E CA -2.181 54.250 56.400 0.052 0.000 0.767 45 E CB 4.471 34.186 29.700 0.026 0.000 1.220 45 E HN 0.571 8.983 8.360 0.087 0.000 0.427 46 V N 3.694 123.647 119.914 0.065 0.000 2.733 46 V HA 0.450 4.789 4.120 0.080 -0.171 0.306 46 V C -2.574 173.588 176.094 0.113 0.000 1.084 46 V CA -1.403 60.961 62.300 0.107 0.000 0.905 46 V CB 4.098 36.018 31.823 0.162 0.000 1.010 46 V HN 0.370 8.596 8.190 0.060 0.000 0.424 47 R N 6.524 127.105 120.500 0.135 0.000 2.686 47 R HA 1.081 5.648 4.340 -0.001 -0.227 0.286 47 R C -2.067 174.394 176.300 0.270 0.000 0.969 47 R CA -2.043 54.114 56.100 0.096 0.000 0.898 47 R CB 3.874 34.202 30.300 0.045 0.000 1.183 47 R HN 0.076 8.328 8.270 0.147 0.106 0.456 48 F N 0.680 120.701 119.950 0.118 0.000 2.619 48 F HA 0.509 5.160 4.527 0.157 -0.030 0.308 48 F C -2.247 173.663 175.800 0.183 0.000 1.097 48 F CA -1.890 56.210 58.000 0.167 0.000 0.953 48 F CB 2.988 42.135 39.000 0.245 0.000 1.287 48 F HN 0.502 8.683 8.300 -0.199 0.000 0.446 49 H N 5.575 124.800 119.070 0.258 0.000 3.089 49 H HA 0.088 4.670 4.556 0.043 0.000 0.262 49 H C 0.516 175.981 175.328 0.228 0.000 1.160 49 H CA -0.359 55.776 56.048 0.145 0.000 1.482 49 H CB 0.713 30.538 29.762 0.105 0.000 1.511 49 H HN 0.329 8.853 8.280 0.455 0.028 0.483 50 L N 7.763 128.969 121.223 -0.029 0.000 2.042 50 L HA -0.301 4.254 4.340 0.357 0.000 0.210 50 L C 0.219 176.946 176.870 -0.238 0.000 1.076 50 L CA 3.620 58.459 54.840 -0.002 0.000 0.749 50 L CB -0.595 41.412 42.059 -0.086 0.000 0.893 50 L HN -0.038 8.169 8.230 -0.038 0.000 0.432 51 A N -2.494 119.984 122.820 -0.569 0.000 2.015 51 A HA -0.266 3.898 4.320 -0.259 0.000 0.219 51 A C 0.973 178.370 177.584 -0.312 0.000 1.163 51 A CA 2.215 53.987 52.037 -0.441 0.000 0.646 51 A CB -0.891 17.840 19.000 -0.449 0.000 0.806 51 A HN 0.193 7.796 8.150 -0.898 0.009 0.448 52 S N -2.283 113.227 115.700 -0.317 0.000 2.593 52 S HA -0.073 4.389 4.470 -0.014 0.000 0.217 52 S C -0.671 173.921 174.600 -0.014 0.000 0.966 52 S CA -0.887 57.290 58.200 -0.038 0.000 0.914 52 S CB -0.355 62.938 63.200 0.154 0.000 0.776 52 S HN -0.419 7.407 8.310 -0.543 0.158 0.523 53 A N 2.526 125.256 122.820 -0.150 0.000 2.981 53 A HA 0.129 4.343 4.320 -0.176 0.000 0.280 53 A C -0.128 177.190 177.584 -0.443 0.000 1.743 53 A CA -0.690 51.083 52.037 -0.441 0.000 1.430 53 A CB -1.207 17.258 19.000 -0.892 0.000 1.085 53 A HN -0.238 7.601 8.150 -0.196 0.193 0.597 54 D N 3.504 123.840 120.400 -0.105 0.000 2.311 54 D HA -0.278 4.332 4.640 -0.051 0.000 0.212 54 D C 0.346 176.669 176.300 0.039 0.000 0.972 54 D CA 3.043 57.037 54.000 -0.011 0.000 0.887 54 D CB -0.066 40.785 40.800 0.084 0.000 0.915 54 D HN -0.046 8.287 8.370 0.025 0.052 0.497 55 W N -6.265 115.057 121.300 0.035 0.000 3.047 55 W HA -0.070 4.665 4.660 0.124 0.000 0.250 55 W C -1.509 175.032 176.519 0.038 0.000 1.314 55 W CA -1.656 55.738 57.345 0.081 0.000 1.540 55 W CB -0.713 28.818 29.460 0.119 0.000 1.127 55 W HN -0.393 7.660 8.180 -0.098 0.068 0.679 56 I N -0.434 119.840 120.570 -0.493 0.000 2.498 56 I HA -0.016 4.006 4.170 -0.246 0.000 0.301 56 I C -0.733 175.268 176.117 -0.192 0.000 0.984 56 I CA -1.258 59.794 61.300 -0.413 0.000 1.204 56 I CB 1.698 39.289 38.000 -0.681 0.000 1.362 56 I HN -0.474 7.177 8.210 -0.627 0.183 0.471 57 E N 2.431 122.566 120.200 -0.108 0.000 2.392 57 E HA -0.075 4.256 4.350 -0.032 0.000 0.264 57 E C 1.151 177.707 176.600 -0.073 0.000 1.024 57 E CA -0.628 55.739 56.400 -0.056 0.000 0.903 57 E CB 0.606 30.291 29.700 -0.025 0.000 0.963 57 E HN 0.116 8.414 8.360 -0.104 0.000 0.432 58 E N 3.873 124.042 120.200 -0.051 0.000 2.086 58 E HA -0.349 3.963 4.350 -0.063 0.000 0.200 58 E C -0.131 176.444 176.600 -0.041 0.000 1.012 58 E CA 5.615 61.987 56.400 -0.048 0.000 0.812 58 E CB -1.482 28.201 29.700 -0.030 0.000 0.743 58 E HN 0.725 9.063 8.360 -0.036 0.000 0.453 59 P HA -0.030 4.378 4.420 -0.019 0.000 0.225 59 P C 1.003 178.290 177.300 -0.021 0.000 1.156 59 P CA 2.168 65.256 63.100 -0.020 0.000 0.787 59 P CB -0.274 31.420 31.700 -0.010 0.000 0.802 60 V N 0.338 120.232 119.914 -0.034 0.000 2.599 60 V HA -0.254 3.860 4.120 -0.010 0.000 0.245 60 V C 1.517 177.580 176.094 -0.052 0.000 1.046 60 V CA 3.358 65.638 62.300 -0.034 0.000 1.065 60 V CB 0.087 31.882 31.823 -0.047 0.000 0.703 60 V HN -0.482 7.525 8.190 -0.044 0.156 0.464 61 R N 0.041 120.487 120.500 -0.088 0.000 2.103 61 R HA -0.475 3.790 4.340 -0.125 0.000 0.234 61 R C 2.343 178.608 176.300 -0.058 0.000 1.132 61 R CA 4.453 60.490 56.100 -0.104 0.000 0.925 61 R CB -0.344 29.878 30.300 -0.130 0.000 0.842 61 R HN 0.406 8.513 8.270 -0.096 0.105 0.430 62 Q N -2.817 116.956 119.800 -0.044 0.000 2.291 62 Q HA -0.237 4.085 4.340 -0.030 0.000 0.206 62 Q C 2.095 178.091 176.000 -0.008 0.000 0.976 62 Q CA 2.531 58.318 55.803 -0.027 0.000 0.875 62 Q CB -0.617 28.108 28.738 -0.023 0.000 0.927 62 Q HN -0.431 7.810 8.270 -0.049 0.000 0.450 63 K N 0.908 121.310 120.400 0.003 0.000 1.973 63 K HA -0.256 4.073 4.320 0.013 0.000 0.210 63 K C 2.214 178.856 176.600 0.070 0.000 1.045 63 K CA 2.915 59.219 56.287 0.028 0.000 0.937 63 K CB -0.425 32.099 32.500 0.039 0.000 0.721 63 K HN -0.839 7.273 8.250 -0.007 0.135 0.438 64 I N -0.716 119.917 120.570 0.106 0.000 2.315 64 I HA -0.468 3.946 4.170 0.406 0.000 0.251 64 I C 2.299 178.468 176.117 0.086 0.000 1.125 64 I CA 4.146 65.547 61.300 0.168 0.000 1.392 64 I CB -0.152 37.890 38.000 0.071 0.000 1.065 64 I HN -0.246 8.001 8.210 0.062 0.000 0.424 65 A N -1.816 121.018 122.820 0.024 0.000 1.940 65 A HA -0.326 3.990 4.320 -0.007 0.000 0.219 65 A C 1.371 178.959 177.584 0.008 0.000 1.176 65 A CA 2.980 55.018 52.037 0.002 0.000 0.631 65 A CB -0.364 18.629 19.000 -0.013 0.000 0.814 65 A HN -0.361 7.772 8.150 0.012 0.025 0.446 66 L N -5.222 116.005 121.223 0.007 0.000 2.356 66 L HA -0.033 4.300 4.340 -0.013 0.000 0.193 66 L C 2.737 179.585 176.870 -0.037 0.000 1.087 66 L CA 2.205 57.037 54.840 -0.012 0.000 0.817 66 L CB 0.512 42.561 42.059 -0.015 0.000 1.035 66 L HN -0.213 7.883 8.230 0.016 0.143 0.482 67 T N -0.462 114.057 114.554 -0.058 0.000 2.995 67 T HA -0.170 4.074 4.350 -0.178 0.000 0.269 67 T C 0.512 174.957 174.700 -0.424 0.000 1.091 67 T CA 3.715 65.694 62.100 -0.202 0.000 1.128 67 T CB 0.144 68.904 68.868 -0.179 0.000 0.891 67 T HN 0.686 8.805 8.240 -0.009 0.116 0.492 68 H N -1.952 117.108 119.070 -0.017 0.000 2.567 68 H HA 0.330 4.878 4.556 -0.014 0.000 0.267 68 H C -0.520 174.788 175.328 -0.033 0.000 1.148 68 H CA -0.893 55.142 56.048 -0.020 0.000 1.031 68 H CB 0.881 30.634 29.762 -0.016 0.000 1.691 68 H HN -0.444 7.830 8.280 0.062 0.044 0.588 69 K N 2.351 122.767 120.400 0.026 0.000 2.113 69 K HA -0.384 3.941 4.320 0.008 0.000 0.208 69 K C 1.824 178.427 176.600 0.004 0.000 1.047 69 K CA 3.840 60.131 56.287 0.007 0.000 0.928 69 K CB -0.331 32.164 32.500 -0.008 0.000 0.716 69 K HN -0.418 7.655 8.250 -0.013 0.170 0.446 70 N N -3.583 115.119 118.700 0.003 0.000 2.348 70 N HA -0.247 4.492 4.740 -0.002 0.000 0.185 70 N C 0.824 176.340 175.510 0.010 0.000 1.019 70 N CA 2.469 55.522 53.050 0.004 0.000 0.880 70 N CB -0.357 38.130 38.487 0.000 0.000 0.965 70 N HN 0.257 8.631 8.380 -0.008 0.000 0.437 71 K N -3.809 116.605 120.400 0.024 0.000 2.243 71 K HA 0.002 4.323 4.320 0.001 0.000 0.201 71 K C 0.619 177.198 176.600 -0.035 0.000 1.051 71 K CA -0.618 55.670 56.287 0.001 0.000 0.970 71 K CB 0.386 32.893 32.500 0.011 0.000 0.755 71 K HN -0.332 7.804 8.250 0.049 0.143 0.465 72 I N 0.851 121.400 120.570 -0.035 0.000 2.752 72 I HA -0.389 3.941 4.170 -0.078 -0.207 0.287 72 I C 0.233 176.333 176.117 -0.028 0.000 1.188 72 I CA 1.443 62.715 61.300 -0.046 0.000 1.427 72 I CB 0.384 38.365 38.000 -0.031 0.000 1.365 72 I HN -0.407 7.665 8.210 -0.012 0.131 0.585 73 N N 6.161 124.843 118.700 -0.029 0.000 2.409 73 N HA -0.159 4.570 4.740 -0.017 0.000 0.179 73 N C 0.296 175.798 175.510 -0.014 0.000 1.032 73 N CA 1.371 54.409 53.050 -0.020 0.000 0.898 73 N CB 0.990 39.464 38.487 -0.021 0.000 0.971 73 N HN 0.257 8.614 8.380 -0.039 0.000 0.441 74 K N -4.894 115.499 120.400 -0.011 0.000 1.620 74 K HA -0.170 4.148 4.320 -0.004 0.000 0.342 74 K C -0.101 176.498 176.600 -0.001 0.000 1.574 74 K CA 0.834 57.117 56.287 -0.006 0.000 1.634 74 K CB -0.471 32.024 32.500 -0.009 0.000 1.777 74 K HN -0.219 7.978 8.250 -0.012 0.046 0.329 75 A N -0.610 122.205 122.820 -0.007 0.000 2.248 75 A HA 0.009 4.315 4.320 -0.022 0.000 0.210 75 A C 0.332 177.936 177.584 0.033 0.000 1.174 75 A CA 1.200 53.227 52.037 -0.017 0.000 0.750 75 A CB 0.025 18.994 19.000 -0.051 0.000 0.780 75 A HN 0.317 8.892 8.150 -0.014 -0.433 0.478 76 G N -3.967 104.873 108.800 0.068 0.000 2.184 76 G HA2 -0.325 3.672 3.960 0.060 0.000 0.264 76 G HA3 -0.325 3.776 3.960 0.235 0.000 0.264 76 G C -0.745 174.268 174.900 0.188 0.000 0.975 76 G CA 0.017 45.198 45.100 0.135 0.000 0.642 76 G HN 0.328 8.532 8.290 0.030 0.103 0.536 77 E N 0.605 120.884 120.200 0.132 0.000 2.265 77 E HA -0.079 4.524 4.350 0.097 -0.194 0.272 77 E C -1.323 175.211 176.600 -0.111 0.000 1.067 77 E CA 0.197 56.622 56.400 0.041 0.000 0.900 77 E CB 0.263 29.976 29.700 0.021 0.000 1.017 77 E HN -0.409 7.902 8.360 0.062 0.086 0.431 78 L N 7.346 128.375 121.223 -0.324 0.000 2.313 78 L HA -0.074 4.117 4.340 -0.248 0.000 0.282 78 L C -2.369 174.289 176.870 -0.353 0.000 1.092 78 L CA 0.302 54.882 54.840 -0.433 0.000 0.831 78 L CB 0.981 42.522 42.059 -0.864 0.000 1.159 78 L HN 0.669 8.628 8.230 -0.451 0.000 0.442 79 V N 7.531 127.342 119.914 -0.171 0.000 2.483 79 V HA 0.772 5.063 4.120 -0.080 -0.219 0.297 79 V C -1.632 174.434 176.094 -0.046 0.000 1.027 79 V CA -1.231 61.017 62.300 -0.085 0.000 0.855 79 V CB 1.646 33.441 31.823 -0.046 0.000 0.995 79 V HN 0.260 8.252 8.190 -0.130 0.120 0.424 80 L N 2.142 123.359 121.223 -0.010 0.000 2.359 80 L HA 0.800 5.146 4.340 0.010 0.000 0.256 80 L C -2.368 174.523 176.870 0.034 0.000 1.026 80 L CA -1.418 53.431 54.840 0.015 0.000 0.828 80 L CB 3.665 45.737 42.059 0.022 0.000 1.406 80 L HN 0.340 8.575 8.230 0.009 0.000 0.413 81 T N -3.673 110.902 114.554 0.035 0.000 2.912 81 T HA 0.599 5.119 4.350 0.052 -0.139 0.299 81 T C -1.150 173.573 174.700 0.038 0.000 1.052 81 T CA -1.549 60.576 62.100 0.041 0.000 0.996 81 T CB 2.220 71.108 68.868 0.034 0.000 1.070 81 T HN -0.115 8.143 8.240 0.029 0.000 0.465 82 S N 2.696 118.420 115.700 0.041 0.000 2.736 82 S HA 0.379 4.863 4.470 0.024 0.000 0.285 82 S C -1.925 172.692 174.600 0.028 0.000 1.163 82 S CA -0.224 57.994 58.200 0.029 0.000 1.025 82 S CB 1.882 65.097 63.200 0.025 0.000 1.030 82 S HN 0.304 8.646 8.310 0.053 0.000 0.486 83 E N 4.525 124.736 120.200 0.018 0.000 2.331 83 E HA 0.486 5.039 4.350 0.010 -0.197 0.275 83 E C -1.815 174.785 176.600 -0.000 0.000 0.895 83 E CA -0.732 55.675 56.400 0.011 0.000 0.753 83 E CB 3.286 32.996 29.700 0.017 0.000 1.216 83 E HN 0.090 8.459 8.360 0.015 0.000 0.434 84 S N 1.500 117.195 115.700 -0.010 0.000 2.506 84 S HA 0.131 4.590 4.470 -0.018 0.000 0.255 84 S C -1.083 173.495 174.600 -0.036 0.000 0.976 84 S CA 0.261 58.451 58.200 -0.017 0.000 1.493 84 S CB 1.382 64.578 63.200 -0.007 0.000 1.241 84 S HN 0.831 9.496 8.310 -0.012 -0.362 0.655 85 S N 0.591 116.261 115.700 -0.051 0.000 2.634 85 S HA 0.323 4.705 4.470 -0.147 0.000 0.296 85 S C -0.483 173.989 174.600 -0.215 0.000 1.104 85 S CA -1.049 57.080 58.200 -0.119 0.000 0.920 85 S CB 2.378 65.585 63.200 0.012 0.000 1.111 85 S HN -0.004 8.660 8.310 -0.034 -0.375 0.493 86 R N 1.192 121.422 120.500 -0.450 0.000 2.240 86 R HA -0.049 4.148 4.340 -0.238 0.000 0.203 86 R C -1.325 174.765 176.300 -0.350 0.000 1.011 86 R CA 1.045 56.900 56.100 -0.408 0.000 1.007 86 R CB -0.154 29.886 30.300 -0.433 0.000 0.911 86 R HN 0.400 8.280 8.270 -0.650 0.000 0.468 87 Y N -1.090 119.177 120.300 -0.055 0.000 2.298 87 Y HA -0.003 4.518 4.550 -0.049 0.000 0.329 87 Y C 0.837 176.673 175.900 -0.107 0.000 1.293 87 Y CA -2.414 55.650 58.100 -0.060 0.000 1.388 87 Y CB 0.784 39.218 38.460 -0.043 0.000 1.309 87 Y HN -0.715 7.167 8.280 -0.589 0.044 0.544 88 Q N 2.183 122.008 119.800 0.042 0.000 1.937 88 Q HA -0.296 3.856 4.340 -0.313 0.000 0.198 88 Q C 1.773 177.734 176.000 -0.065 0.000 0.977 88 Q CA 2.688 58.382 55.803 -0.182 0.000 0.836 88 Q CB -0.025 28.521 28.738 -0.320 0.000 0.899 88 Q HN 0.567 8.907 8.270 0.117 0.000 0.437 89 F N 1.460 121.365 119.950 -0.074 0.000 2.333 89 F HA -0.159 4.369 4.527 0.002 0.000 0.300 89 F C 1.209 177.015 175.800 0.010 0.000 1.083 89 F CA 1.828 59.816 58.000 -0.020 0.000 1.395 89 F CB -0.617 38.367 39.000 -0.026 0.000 1.056 89 F HN -0.044 8.380 8.300 0.207 0.000 0.529 90 R N -0.478 119.843 120.500 -0.298 0.000 2.066 90 R HA -0.303 3.640 4.340 -0.662 0.000 0.232 90 R C 2.266 178.438 176.300 -0.213 0.000 1.131 90 R CA 3.428 59.326 56.100 -0.337 0.000 0.955 90 R CB -0.604 29.709 30.300 0.020 0.000 0.851 90 R HN 0.230 8.446 8.270 -0.017 0.044 0.432 91 N N -0.505 118.145 118.700 -0.083 0.000 2.106 91 N HA -0.256 4.465 4.740 -0.031 0.000 0.188 91 N C 2.305 177.801 175.510 -0.024 0.000 1.029 91 N CA 2.962 55.992 53.050 -0.033 0.000 0.848 91 N CB -0.175 38.316 38.487 0.007 0.000 1.007 91 N HN -0.685 7.666 8.380 -0.047 0.000 0.423 92 L N 0.805 122.030 121.223 0.003 0.000 2.079 92 L HA -0.336 4.075 4.340 0.118 0.000 0.210 92 L C 0.942 177.800 176.870 -0.021 0.000 1.081 92 L CA 3.181 58.064 54.840 0.071 0.000 0.752 92 L CB -0.497 41.684 42.059 0.205 0.000 0.896 92 L HN -0.526 7.702 8.230 -0.004 0.000 0.433 93 A N -2.615 120.077 122.820 -0.213 0.000 1.940 93 A HA -0.369 3.880 4.320 -0.118 0.000 0.219 93 A C 2.074 179.584 177.584 -0.124 0.000 1.176 93 A CA 3.273 55.155 52.037 -0.258 0.000 0.631 93 A CB -1.036 17.580 19.000 -0.640 0.000 0.814 93 A HN 0.457 8.196 8.150 -0.370 0.189 0.446 94 E N -0.998 119.140 120.200 -0.103 0.000 2.072 94 E HA -0.294 4.027 4.350 -0.048 0.000 0.191 94 E C 1.982 178.577 176.600 -0.008 0.000 0.985 94 E CA 2.708 59.080 56.400 -0.047 0.000 0.801 94 E CB -0.127 29.552 29.700 -0.036 0.000 0.750 94 E HN -0.584 7.608 8.360 -0.126 0.093 0.452 95 C N -0.867 118.441 119.300 0.012 0.000 2.376 95 C HA -0.469 4.021 4.460 0.050 0.000 0.275 95 C C 1.902 176.923 174.990 0.052 0.000 1.200 95 C CA 6.086 65.133 59.018 0.048 0.000 1.756 95 C CB -0.455 27.330 27.740 0.075 0.000 2.050 95 C HN -0.279 7.883 8.230 0.004 0.070 0.460 96 L N -2.445 118.797 121.223 0.032 0.000 2.141 96 L HA -0.434 3.924 4.340 0.030 0.000 0.209 96 L C 2.362 179.233 176.870 0.003 0.000 1.094 96 L CA 2.703 57.552 54.840 0.014 0.000 0.763 96 L CB -0.900 41.156 42.059 -0.006 0.000 0.908 96 L HN 0.000 8.245 8.230 0.024 0.000 0.437 97 Q N -0.181 119.617 119.800 -0.005 0.000 2.084 97 Q HA -0.384 3.949 4.340 -0.011 0.000 0.202 97 Q C 2.228 178.231 176.000 0.005 0.000 0.978 97 Q CA 3.200 58.998 55.803 -0.007 0.000 0.844 97 Q CB -0.480 28.248 28.738 -0.016 0.000 0.898 97 Q HN 0.192 8.236 8.270 -0.011 0.220 0.426 98 K N 0.175 120.584 120.400 0.015 0.000 2.001 98 K HA -0.305 4.023 4.320 0.013 0.000 0.208 98 K C 2.464 179.071 176.600 0.011 0.000 1.048 98 K CA 3.474 59.770 56.287 0.016 0.000 0.932 98 K CB -0.285 32.229 32.500 0.023 0.000 0.715 98 K HN -0.100 8.160 8.250 0.017 0.000 0.437 99 I N -0.441 120.158 120.570 0.049 0.000 2.181 99 I HA -0.598 3.630 4.170 0.097 0.000 0.247 99 I C 2.295 178.442 176.117 0.051 0.000 1.081 99 I CA 3.699 65.057 61.300 0.097 0.000 1.340 99 I CB -0.366 37.743 38.000 0.181 0.000 1.036 99 I HN -0.213 8.037 8.210 0.068 0.000 0.417 100 R N -1.686 118.827 120.500 0.022 0.000 2.066 100 R HA -0.374 3.970 4.340 0.007 0.000 0.232 100 R C 2.500 178.801 176.300 0.002 0.000 1.131 100 R CA 3.788 59.889 56.100 0.002 0.000 0.955 100 R CB -0.286 30.003 30.300 -0.019 0.000 0.851 100 R HN -0.366 7.808 8.270 0.015 0.105 0.432 101 D N 0.745 121.147 120.400 0.004 0.000 2.144 101 D HA -0.209 4.441 4.640 0.017 0.000 0.199 101 D C 2.434 178.744 176.300 0.017 0.000 0.984 101 D CA 3.483 57.492 54.000 0.014 0.000 0.834 101 D CB 0.051 40.864 40.800 0.021 0.000 0.955 101 D HN -0.321 7.979 8.370 0.004 0.072 0.465 102 M N -1.934 117.644 119.600 -0.037 0.000 2.213 102 M HA -0.316 4.312 4.480 -0.019 -0.159 0.263 102 M C 2.968 179.242 176.300 -0.044 0.000 1.062 102 M CA 4.024 59.232 55.300 -0.153 0.000 1.105 102 M CB -0.089 32.198 32.600 -0.521 0.000 1.385 102 M HN 0.423 8.576 8.290 -0.044 0.111 0.417 103 I N -0.883 119.674 120.570 -0.021 0.000 2.400 103 I HA -0.444 3.720 4.170 -0.010 0.000 0.248 103 I C 1.544 177.669 176.117 0.014 0.000 1.109 103 I CA 2.812 64.108 61.300 -0.006 0.000 1.425 103 I CB -0.180 37.813 38.000 -0.012 0.000 1.094 103 I HN -0.534 7.510 8.210 -0.017 0.156 0.425 104 A N 0.531 123.363 122.820 0.019 0.000 1.883 104 A HA -0.429 3.902 4.320 0.019 0.000 0.217 104 A C 1.524 179.130 177.584 0.036 0.000 1.186 104 A CA 3.662 55.714 52.037 0.024 0.000 0.624 104 A CB -0.809 18.204 19.000 0.022 0.000 0.822 104 A HN 0.197 8.270 8.150 0.015 0.086 0.444 105 E N -3.368 116.867 120.200 0.058 0.000 2.204 105 E HA -0.284 4.096 4.350 0.049 0.000 0.194 105 E C 1.141 177.781 176.600 0.067 0.000 0.989 105 E CA 2.197 58.639 56.400 0.070 0.000 0.824 105 E CB -0.255 29.506 29.700 0.102 0.000 0.756 105 E HN 0.095 8.493 8.360 0.064 0.000 0.477 106 A N -2.500 120.366 122.820 0.076 0.000 2.072 106 A HA -0.079 4.274 4.320 0.055 0.000 0.216 106 A C 0.767 178.367 177.584 0.028 0.000 1.156 106 A CA 1.692 53.763 52.037 0.058 0.000 0.701 106 A CB -0.188 18.854 19.000 0.071 0.000 0.816 106 A HN -0.422 7.653 8.150 0.081 0.124 0.458 107 S N -1.221 114.493 115.700 0.023 0.000 2.371 107 S HA -0.047 4.429 4.470 0.009 0.000 0.219 107 S C 0.454 175.064 174.600 0.016 0.000 1.040 107 S CA 1.617 59.826 58.200 0.015 0.000 0.958 107 S CB 1.355 64.563 63.200 0.014 0.000 0.860 107 S HN -0.530 7.625 8.310 0.029 0.172 0.487 108 G N -0.243 108.568 108.800 0.019 0.000 2.411 108 G HA2 0.103 4.072 3.960 0.015 0.000 0.295 108 G HA3 0.103 4.072 3.960 0.015 0.000 0.295 108 G C -3.284 171.626 174.900 0.018 0.000 1.542 108 G CA -0.181 44.929 45.100 0.016 0.000 0.814 108 G HN -0.377 7.926 8.290 0.022 0.000 0.557 109 P HA 0.274 4.704 4.420 0.017 0.000 0.274 109 P C -1.502 175.806 177.300 0.014 0.000 1.246 109 P CA -0.575 62.534 63.100 0.015 0.000 0.795 109 P CB 1.376 33.083 31.700 0.012 0.000 1.006 110 S N 0.111 115.819 115.700 0.013 0.000 3.798 110 S HA 0.014 4.491 4.470 0.012 0.000 0.227 110 S C -0.909 173.698 174.600 0.011 0.000 1.126 110 S CA 0.525 58.732 58.200 0.012 0.000 1.030 110 S CB 0.383 63.592 63.200 0.014 0.000 1.189 110 S HN 0.359 8.677 8.310 0.013 0.000 0.464 111 S N 0.799 116.506 115.700 0.011 0.000 2.581 111 S HA 0.105 4.581 4.470 0.009 0.000 0.306 111 S C -0.439 174.168 174.600 0.011 0.000 1.080 111 S CA 0.816 59.022 58.200 0.010 0.000 0.925 111 S CB 0.447 63.653 63.200 0.009 0.000 1.128 111 S HN -0.198 8.119 8.310 0.013 0.000 0.451 112 G N 0.000 108.806 108.800 0.010 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 112 G CA 0.000 45.107 45.100 0.011 0.000 0.502 112 G HN 0.000 8.296 8.290 0.009 0.000 0.925