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 2x1q_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLQESGGGLV QPGGSLRLSc AXXXXXXSNY RMGWFRQAPG KEREFVATIS DATA SEQUENCE QSGAATAYAD SVKGRFTFSR DNAKNLLYLE MLSLEPEDTA VYYcAASSRV DATA SEQUENCE FYTEVLQTTT GYDYWGQGTQ VTVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.925 176.000 -0.126 0.000 1.003 3 Q CA 0.000 55.702 55.803 -0.169 0.000 1.022 3 Q CB 0.000 28.673 28.738 -0.109 0.000 1.108 4 L N 1.861 123.036 121.223 -0.079 0.000 2.365 4 L HA 0.728 5.068 4.340 0.000 0.000 0.273 4 L C -0.692 176.169 176.870 -0.015 0.000 1.000 4 L CA -0.877 53.923 54.840 -0.067 0.000 0.819 4 L CB 1.965 43.973 42.059 -0.084 0.000 1.284 4 L HN 0.524 nan 8.230 nan 0.000 0.418 5 Q N 2.043 121.834 119.800 -0.015 0.000 2.263 5 Q HA 0.384 4.724 4.340 0.000 0.000 0.266 5 Q C -1.385 174.637 176.000 0.037 0.000 1.002 5 Q CA -0.507 55.308 55.803 0.021 0.000 0.790 5 Q CB 1.995 30.745 28.738 0.019 0.000 1.272 5 Q HN 0.502 nan 8.270 nan 0.000 0.435 6 E N 0.976 121.221 120.200 0.076 0.000 2.349 6 E HA 0.735 5.085 4.350 0.000 0.000 0.265 6 E C -0.640 176.028 176.600 0.113 0.000 1.064 6 E CA -0.139 56.349 56.400 0.148 0.000 0.886 6 E CB 1.334 31.168 29.700 0.223 0.000 1.036 6 E HN 0.670 nan 8.360 nan 0.000 0.413 7 S N -0.642 115.133 115.700 0.126 0.000 2.672 7 S HA 0.708 5.179 4.470 0.000 0.000 0.271 7 S C 0.586 175.206 174.600 0.033 0.000 1.171 7 S CA -0.508 57.731 58.200 0.064 0.000 0.817 7 S CB 1.367 64.597 63.200 0.051 0.000 1.150 7 S HN 1.026 nan 8.310 nan 0.000 0.478 8 G N -0.583 108.213 108.800 -0.006 0.000 2.175 8 G HA2 0.031 3.992 3.960 0.000 0.000 0.244 8 G HA3 0.031 3.992 3.960 0.000 0.000 0.244 8 G C 0.704 175.541 174.900 -0.105 0.000 0.982 8 G CA 0.222 45.292 45.100 -0.051 0.000 0.641 8 G HN 1.541 nan 8.290 nan 0.000 0.527 9 G N -0.534 108.210 108.800 -0.092 0.000 2.684 9 G HA2 0.746 4.706 3.960 0.000 0.000 0.255 9 G HA3 0.746 4.706 3.960 0.000 0.000 0.255 9 G C 0.646 175.494 174.900 -0.087 0.000 1.219 9 G CA 0.922 45.951 45.100 -0.118 0.000 0.901 9 G HN 1.729 nan 8.290 nan 0.000 0.548 10 G N -1.580 107.168 108.800 -0.086 0.000 2.333 10 G HA2 0.484 4.444 3.960 0.000 0.000 0.288 10 G HA3 0.484 4.444 3.960 0.000 0.000 0.288 10 G C -1.923 172.943 174.900 -0.056 0.000 1.286 10 G CA -0.386 44.678 45.100 -0.060 0.000 0.865 10 G HN 1.280 nan 8.290 nan 0.000 0.506 11 L N 0.939 122.136 121.223 -0.044 0.000 2.313 11 L HA 0.850 5.190 4.340 0.000 0.000 0.283 11 L C 0.093 176.940 176.870 -0.039 0.000 1.013 11 L CA -0.800 54.020 54.840 -0.033 0.000 0.816 11 L CB 1.468 43.515 42.059 -0.021 0.000 1.236 11 L HN 1.323 nan 8.230 nan 0.000 0.419 12 V N 2.153 122.044 119.914 -0.038 0.000 3.040 12 V HA 0.663 4.783 4.120 0.000 0.000 0.312 12 V C -0.658 175.421 176.094 -0.024 0.000 1.115 12 V CA -0.876 61.401 62.300 -0.038 0.000 0.998 12 V CB 1.631 33.421 31.823 -0.054 0.000 1.042 12 V HN 0.900 nan 8.190 nan 0.000 0.433 13 Q N 1.184 120.972 119.800 -0.021 0.000 2.317 13 Q HA 0.560 4.900 4.340 0.000 0.000 0.229 13 Q C -2.621 173.373 176.000 -0.011 0.000 0.984 13 Q CA -1.929 53.866 55.803 -0.013 0.000 0.911 13 Q CB 0.065 28.796 28.738 -0.012 0.000 1.217 13 Q HN 0.543 nan 8.270 nan 0.000 0.501 14 P HA -0.034 nan 4.420 nan 0.000 0.264 14 P C 0.531 177.829 177.300 -0.004 0.000 1.183 14 P CA 1.499 64.599 63.100 0.000 0.000 0.763 14 P CB 0.330 32.032 31.700 0.003 0.000 0.807 15 G N 1.535 110.333 108.800 -0.003 0.000 2.217 15 G HA2 -0.165 3.795 3.960 0.000 0.000 0.246 15 G HA3 -0.165 3.795 3.960 0.000 0.000 0.246 15 G C 0.657 175.548 174.900 -0.016 0.000 0.990 15 G CA -0.119 44.977 45.100 -0.007 0.000 0.627 15 G HN 0.887 nan 8.290 nan 0.000 0.522 16 G N -0.138 108.648 108.800 -0.023 0.000 2.588 16 G HA2 0.691 4.651 3.960 0.000 0.000 0.278 16 G HA3 0.691 4.651 3.960 0.000 0.000 0.278 16 G C 0.319 175.185 174.900 -0.057 0.000 1.307 16 G CA 1.010 46.086 45.100 -0.040 0.000 1.016 16 G HN 1.768 nan 8.290 nan 0.000 0.503 17 S N -1.619 114.033 115.700 -0.081 0.000 2.588 17 S HA 0.787 5.257 4.470 0.000 0.000 0.275 17 S C -0.991 173.517 174.600 -0.154 0.000 1.130 17 S CA -0.842 57.285 58.200 -0.121 0.000 0.855 17 S CB 1.860 64.996 63.200 -0.107 0.000 1.116 17 S HN 0.548 nan 8.310 nan 0.000 0.472 18 L N 0.370 121.456 121.223 -0.227 0.000 2.359 18 L HA 0.670 5.010 4.340 0.000 0.000 0.256 18 L C -0.663 176.041 176.870 -0.276 0.000 1.026 18 L CA -0.948 53.745 54.840 -0.245 0.000 0.828 18 L CB 2.485 44.361 42.059 -0.304 0.000 1.406 18 L HN 0.729 nan 8.230 nan 0.000 0.413 19 R N 1.882 122.249 120.500 -0.221 0.000 2.412 19 R HA 0.555 4.895 4.340 0.000 0.000 0.304 19 R C -1.241 174.959 176.300 -0.166 0.000 1.066 19 R CA -0.427 55.562 56.100 -0.186 0.000 0.923 19 R CB 1.139 31.378 30.300 -0.102 0.000 1.156 19 R HN 0.395 nan 8.270 nan 0.000 0.513 20 L N 1.627 122.682 121.223 -0.280 0.000 2.418 20 L HA 0.497 4.837 4.340 0.000 0.000 0.265 20 L C 0.573 177.445 176.870 0.004 0.000 1.143 20 L CA -0.324 54.371 54.840 -0.242 0.000 0.809 20 L CB 1.292 42.979 42.059 -0.620 0.000 1.124 20 L HN 0.631 nan 8.230 nan 0.000 0.456 21 S N 0.268 116.058 115.700 0.149 0.000 2.632 21 S HA 0.605 5.075 4.470 0.000 0.000 0.289 21 S C -1.038 173.748 174.600 0.311 0.000 1.115 21 S CA -0.868 57.473 58.200 0.235 0.000 0.889 21 S CB 2.002 65.296 63.200 0.156 0.000 1.116 21 S HN 0.709 nan 8.310 nan 0.000 0.486 22 c N 1.869 120.578 118.600 0.182 0.000 2.431 22 c HA 0.876 5.447 4.570 0.000 0.000 0.321 22 c C 0.436 174.500 174.090 -0.043 0.000 1.202 22 c CA 0.181 56.535 56.329 0.042 0.000 1.398 22 c CB 0.001 42.418 42.510 -0.154 0.000 2.047 22 c HN 1.276 nan 8.230 nan 0.000 0.465 31 N N 0.760 119.474 118.700 0.025 0.000 2.463 31 N HA 0.173 4.913 4.740 0.000 0.000 0.181 31 N C -0.521 174.874 175.510 -0.192 0.000 1.078 31 N CA 0.686 53.672 53.050 -0.108 0.000 0.902 31 N CB 0.047 38.416 38.487 -0.196 0.000 0.970 31 N HN 0.469 nan 8.380 nan 0.000 0.451 32 Y N 1.048 121.333 120.300 -0.024 0.000 2.330 32 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 32 Y C 0.754 176.647 175.900 -0.012 0.000 1.036 32 Y CA -0.873 57.217 58.100 -0.016 0.000 1.125 32 Y CB 1.087 39.549 38.460 0.004 0.000 1.194 32 Y HN -0.346 nan 8.280 nan 0.000 0.469 33 R N 2.971 123.544 120.500 0.122 0.000 2.643 33 R HA 0.319 4.659 4.340 0.000 0.000 0.270 33 R C -0.510 175.916 176.300 0.210 0.000 1.061 33 R CA -0.099 56.072 56.100 0.118 0.000 1.107 33 R CB 0.375 30.719 30.300 0.074 0.000 0.999 33 R HN 0.517 nan 8.270 nan 0.000 0.460 34 M N 0.416 120.146 119.600 0.217 0.000 2.662 34 M HA 0.503 4.983 4.480 0.000 0.000 0.310 34 M C 0.143 176.743 176.300 0.500 0.000 1.204 34 M CA -0.728 54.746 55.300 0.290 0.000 0.891 34 M CB 2.118 34.822 32.600 0.175 0.000 1.732 34 M HN 0.779 nan 8.290 nan 0.000 0.467 35 G N 0.315 109.305 108.800 0.318 0.000 2.660 35 G HA2 0.696 4.656 3.960 0.000 0.000 0.294 35 G HA3 0.696 4.656 3.960 0.000 0.000 0.294 35 G C -2.579 172.141 174.900 -0.300 0.000 1.369 35 G CA -0.505 44.684 45.100 0.148 0.000 0.912 35 G HN 0.656 nan 8.290 nan 0.000 0.479 36 W N 0.099 121.212 121.300 -0.311 0.000 2.573 36 W HA 0.742 5.402 4.660 -0.000 0.000 0.326 36 W C -0.761 175.539 176.519 -0.365 0.000 1.049 36 W CA -0.573 56.616 57.345 -0.260 0.000 1.220 36 W CB 2.086 31.314 29.460 -0.386 0.000 1.373 36 W HN 0.333 nan 8.180 nan 0.000 0.507 37 F N 1.703 121.807 119.950 0.257 0.000 2.631 37 F HA 0.671 5.198 4.527 0.000 0.000 0.328 37 F C 0.129 176.044 175.800 0.191 0.000 1.067 37 F CA -1.424 56.713 58.000 0.229 0.000 0.969 37 F CB 1.969 41.181 39.000 0.354 0.000 1.332 37 F HN 0.201 nan 8.300 nan 0.000 0.490 38 R N 1.078 121.707 120.500 0.214 0.000 2.698 38 R HA 0.569 4.909 4.340 0.000 0.000 0.275 38 R C -1.911 174.441 176.300 0.088 0.000 1.001 38 R CA -1.015 55.025 56.100 -0.101 0.000 0.896 38 R CB 2.275 32.077 30.300 -0.831 0.000 1.218 38 R HN 0.727 nan 8.270 nan 0.000 0.462 39 Q N 2.217 122.094 119.800 0.129 0.000 2.320 39 Q HA 0.542 4.882 4.340 0.000 0.000 0.268 39 Q C -1.432 174.610 176.000 0.070 0.000 1.023 39 Q CA -0.542 55.343 55.803 0.136 0.000 0.744 39 Q CB 2.121 30.993 28.738 0.223 0.000 1.246 39 Q HN 0.815 nan 8.270 nan 0.000 0.462 40 A N 4.625 127.469 122.820 0.040 0.000 2.279 40 A HA 0.726 5.046 4.320 0.000 0.000 0.303 40 A C -2.420 175.187 177.584 0.038 0.000 1.108 40 A CA -1.537 50.521 52.037 0.036 0.000 0.830 40 A CB 0.215 19.232 19.000 0.029 0.000 1.106 40 A HN 0.605 nan 8.150 nan 0.000 0.493 41 P HA 0.243 nan 4.420 nan 0.000 0.262 41 P C 0.830 178.145 177.300 0.024 0.000 1.182 41 P CA 1.890 65.008 63.100 0.029 0.000 0.761 41 P CB 0.423 32.140 31.700 0.027 0.000 0.795 42 G N 0.939 109.750 108.800 0.019 0.000 2.225 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 42 G C 0.003 174.913 174.900 0.016 0.000 1.024 42 G CA 0.697 45.806 45.100 0.015 0.000 0.784 42 G HN 0.764 nan 8.290 nan 0.000 0.507 43 K N -0.030 120.382 120.400 0.019 0.000 2.502 43 K HA 0.580 4.900 4.320 0.000 0.000 0.257 43 K C 0.027 176.641 176.600 0.023 0.000 0.938 43 K CA -0.957 55.344 56.287 0.023 0.000 0.819 43 K CB 1.219 33.736 32.500 0.028 0.000 1.333 43 K HN -0.021 nan 8.250 nan 0.000 0.434 44 E N 1.936 122.151 120.200 0.025 0.000 2.404 44 E HA 0.032 4.382 4.350 0.000 0.000 0.261 44 E C -0.304 176.324 176.600 0.047 0.000 1.074 44 E CA -0.179 56.235 56.400 0.023 0.000 0.917 44 E CB 0.524 30.241 29.700 0.027 0.000 0.965 44 E HN 0.514 nan 8.360 nan 0.000 0.433 45 R N 1.988 122.506 120.500 0.029 0.000 2.538 45 R HA -0.075 4.265 4.340 0.000 0.000 0.282 45 R C 0.024 176.447 176.300 0.206 0.000 1.009 45 R CA 0.444 56.592 56.100 0.080 0.000 1.063 45 R CB 0.259 30.528 30.300 -0.052 0.000 0.945 45 R HN 0.496 nan 8.270 nan 0.000 0.414 46 E N 4.763 125.122 120.200 0.264 0.000 2.199 46 E HA 0.138 4.488 4.350 0.000 0.000 0.269 46 E C -0.971 175.829 176.600 0.333 0.000 0.899 46 E CA -0.902 55.657 56.400 0.266 0.000 0.772 46 E CB 1.152 30.926 29.700 0.123 0.000 1.155 46 E HN 0.413 nan 8.360 nan 0.000 0.408 47 F N 3.442 123.453 119.950 0.102 0.000 2.572 47 F HA 0.049 4.576 4.527 0.000 0.000 0.370 47 F C 0.145 175.822 175.800 -0.205 0.000 1.103 47 F CA 0.213 58.013 58.000 -0.333 0.000 1.286 47 F CB 0.973 39.865 39.000 -0.181 0.000 1.105 47 F HN 0.371 nan 8.300 nan 0.000 0.583 48 V N 4.145 123.390 119.914 -1.114 0.000 2.854 48 V HA 0.530 4.651 4.120 0.000 0.000 0.236 48 V C 0.436 175.927 176.094 -1.006 0.000 1.157 48 V CA 0.630 62.497 62.300 -0.722 0.000 1.187 48 V CB -0.108 31.599 31.823 -0.193 0.000 0.949 48 V HN 0.984 nan 8.190 nan 0.000 0.488 49 A N -1.082 121.030 122.820 -1.179 0.000 2.605 49 A HA 0.707 5.027 4.320 0.000 0.000 0.294 49 A C -0.816 176.781 177.584 0.022 0.000 1.062 49 A CA 0.053 51.756 52.037 -0.557 0.000 0.682 49 A CB 1.841 20.755 19.000 -0.143 0.000 1.278 49 A HN 0.061 nan 8.150 nan 0.000 0.410 50 T N 0.057 114.883 114.554 0.453 0.000 2.906 50 T HA 0.729 5.079 4.350 0.000 0.000 0.295 50 T C -1.552 173.332 174.700 0.307 0.000 1.075 50 T CA -0.254 62.217 62.100 0.618 0.000 1.005 50 T CB 1.030 70.302 68.868 0.673 0.000 1.136 50 T HN 1.394 nan 8.240 nan 0.000 0.498 51 I N 2.684 123.317 120.570 0.104 0.000 2.722 51 I HA 0.571 4.741 4.170 0.000 0.000 0.295 51 I C 0.104 176.186 176.117 -0.059 0.000 1.161 51 I CA -0.246 60.928 61.300 -0.210 0.000 1.032 51 I CB 2.332 39.824 38.000 -0.846 0.000 1.244 51 I HN 0.784 nan 8.210 nan 0.000 0.421 52 S N 4.532 120.204 115.700 -0.046 0.000 2.596 52 S HA 0.191 4.661 4.470 0.000 0.000 0.260 52 S C 0.804 175.393 174.600 -0.019 0.000 1.336 52 S CA -0.150 58.051 58.200 0.002 0.000 0.993 52 S CB 0.969 64.172 63.200 0.005 0.000 0.923 52 S HN 0.719 nan 8.310 nan 0.000 0.567 53 Q N 1.304 121.105 119.800 0.002 0.000 2.077 53 Q HA -0.116 4.225 4.340 0.000 0.000 0.206 53 Q C 2.526 178.521 176.000 -0.009 0.000 0.989 53 Q CA 2.213 58.015 55.803 -0.001 0.000 0.853 53 Q CB -0.626 28.104 28.738 -0.012 0.000 0.907 53 Q HN 0.974 nan 8.270 nan 0.000 0.418 54 S N -1.509 114.186 115.700 -0.008 0.000 2.489 54 S HA 0.121 4.591 4.470 0.000 0.000 0.228 54 S C 1.638 176.230 174.600 -0.013 0.000 0.995 54 S CA 0.574 58.771 58.200 -0.005 0.000 0.934 54 S CB 0.020 63.220 63.200 0.001 0.000 0.771 54 S HN 0.582 nan 8.310 nan 0.000 0.522 55 G N 0.490 109.269 108.800 -0.036 0.000 2.176 55 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 55 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 55 G C 0.850 175.726 174.900 -0.039 0.000 0.979 55 G CA 0.104 45.169 45.100 -0.059 0.000 0.641 55 G HN 1.296 nan 8.290 nan 0.000 0.530 56 A N -0.647 122.161 122.820 -0.021 0.000 2.178 56 A HA 0.770 5.090 4.320 0.000 0.000 0.211 56 A C 1.313 178.892 177.584 -0.008 0.000 1.157 56 A CA 1.850 53.884 52.037 -0.005 0.000 0.780 56 A CB 0.042 19.044 19.000 0.002 0.000 0.828 56 A HN 2.108 nan 8.150 nan 0.000 0.476 57 A N -0.146 122.656 122.820 -0.029 0.000 2.374 57 A HA 0.660 4.981 4.320 0.000 0.000 0.305 57 A C -0.133 177.413 177.584 -0.063 0.000 1.053 57 A CA 0.104 52.117 52.037 -0.039 0.000 0.726 57 A CB 0.903 19.871 19.000 -0.054 0.000 1.229 57 A HN 0.554 nan 8.150 nan 0.000 0.431 58 T N -1.043 113.480 114.554 -0.052 0.000 2.906 58 T HA 0.902 5.252 4.350 0.000 0.000 0.295 58 T C -0.384 174.248 174.700 -0.113 0.000 1.075 58 T CA -0.223 61.815 62.100 -0.104 0.000 1.005 58 T CB 1.892 70.693 68.868 -0.112 0.000 1.136 58 T HN 2.030 nan 8.240 nan 0.000 0.498 59 A N 1.047 123.778 122.820 -0.148 0.000 2.449 59 A HA 0.771 5.091 4.320 0.000 0.000 0.302 59 A C -1.911 175.613 177.584 -0.100 0.000 1.048 59 A CA -0.950 51.080 52.037 -0.012 0.000 0.708 59 A CB 1.132 20.215 19.000 0.138 0.000 1.274 59 A HN 0.802 nan 8.150 nan 0.000 0.410 60 Y N 0.656 121.107 120.300 0.252 0.000 2.446 60 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 60 Y C 0.797 176.803 175.900 0.176 0.000 0.984 60 Y CA -0.269 57.914 58.100 0.140 0.000 1.058 60 Y CB 2.089 40.585 38.460 0.059 0.000 1.220 60 Y HN 0.952 nan 8.280 nan 0.000 0.455 61 A N 1.254 124.187 122.820 0.189 0.000 2.531 61 A HA -0.016 4.304 4.320 0.000 0.000 0.236 61 A C 1.159 178.804 177.584 0.102 0.000 1.062 61 A CA 0.338 52.487 52.037 0.187 0.000 0.760 61 A CB -0.022 18.996 19.000 0.030 0.000 0.995 61 A HN 1.005 nan 8.150 nan 0.000 0.501 62 D N 1.338 121.798 120.400 0.099 0.000 2.182 62 D HA -0.191 4.449 4.640 0.000 0.000 0.201 62 D C 2.046 178.330 176.300 -0.027 0.000 0.986 62 D CA 2.199 56.224 54.000 0.042 0.000 0.847 62 D CB 0.049 40.877 40.800 0.048 0.000 0.942 62 D HN 0.623 nan 8.370 nan 0.000 0.467 63 S N -0.887 114.786 115.700 -0.045 0.000 2.469 63 S HA -0.143 4.327 4.470 0.000 0.000 0.238 63 S C 1.856 176.319 174.600 -0.228 0.000 0.998 63 S CA 1.200 59.340 58.200 -0.100 0.000 0.957 63 S CB -0.135 63.019 63.200 -0.077 0.000 0.764 63 S HN 0.349 nan 8.310 nan 0.000 0.514 64 V N -3.185 116.539 119.914 -0.318 0.000 3.485 64 V HA 0.439 4.560 4.120 0.000 0.000 0.280 64 V C 0.391 176.225 176.094 -0.434 0.000 1.495 64 V CA -0.507 61.400 62.300 -0.654 0.000 1.018 64 V CB -0.562 30.495 31.823 -1.275 0.000 0.818 64 V HN 0.253 nan 8.190 nan 0.000 0.436 65 K N 1.392 121.663 120.400 -0.215 0.000 2.484 65 K HA 0.393 4.713 4.320 0.000 0.000 0.280 65 K C 1.307 177.795 176.600 -0.186 0.000 1.013 65 K CA 1.387 57.559 56.287 -0.192 0.000 1.029 65 K CB 0.291 32.775 32.500 -0.027 0.000 0.902 65 K HN 0.866 nan 8.250 nan 0.000 0.481 66 G N 3.729 112.395 108.800 -0.224 0.000 2.234 66 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 66 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 66 G C 0.877 175.719 174.900 -0.096 0.000 0.997 66 G CA 0.372 45.391 45.100 -0.134 0.000 0.623 66 G HN 0.708 nan 8.290 nan 0.000 0.514 67 R N -1.296 119.152 120.500 -0.086 0.000 2.342 67 R HA 0.395 4.735 4.340 0.000 0.000 0.204 67 R C 0.071 176.532 176.300 0.269 0.000 0.882 67 R CA 0.125 56.268 56.100 0.072 0.000 1.041 67 R CB 0.438 30.805 30.300 0.111 0.000 1.188 67 R HN 0.246 nan 8.270 nan 0.000 0.598 68 F N 0.700 120.522 119.950 -0.213 0.000 2.458 68 F HA 0.435 4.962 4.527 0.000 0.000 0.330 68 F C 0.168 175.844 175.800 -0.207 0.000 1.082 68 F CA -1.121 56.777 58.000 -0.170 0.000 0.995 68 F CB 2.008 40.955 39.000 -0.087 0.000 1.170 68 F HN -0.316 nan 8.300 nan 0.000 0.478 69 T N 3.720 118.368 114.554 0.157 0.000 2.949 69 T HA 0.317 4.667 4.350 0.000 0.000 0.300 69 T C -1.448 173.502 174.700 0.416 0.000 0.988 69 T CA -0.364 61.891 62.100 0.259 0.000 0.993 69 T CB 0.937 69.881 68.868 0.128 0.000 0.984 69 T HN 0.254 nan 8.240 nan 0.000 0.442 70 F N 4.470 124.669 119.950 0.415 0.000 2.415 70 F HA 0.715 5.242 4.527 0.000 0.000 0.348 70 F C 0.246 176.205 175.800 0.264 0.000 1.119 70 F CA -1.391 56.797 58.000 0.314 0.000 1.069 70 F CB 0.792 39.957 39.000 0.275 0.000 1.124 70 F HN 0.604 nan 8.300 nan 0.000 0.472 71 S N 6.472 122.479 115.700 0.511 0.000 2.627 71 S HA 0.864 5.334 4.470 0.000 0.000 0.283 71 S C -0.921 173.824 174.600 0.242 0.000 1.127 71 S CA -1.069 57.286 58.200 0.258 0.000 0.863 71 S CB 3.023 66.396 63.200 0.289 0.000 1.121 71 S HN 0.951 nan 8.310 nan 0.000 0.479 72 R N 0.051 120.626 120.500 0.124 0.000 2.808 72 R HA 0.637 4.977 4.340 0.000 0.000 0.272 72 R C -2.175 174.210 176.300 0.141 0.000 0.995 72 R CA -0.529 55.621 56.100 0.083 0.000 0.917 72 R CB 1.890 32.168 30.300 -0.037 0.000 1.217 72 R HN 0.654 nan 8.270 nan 0.000 0.471 73 D N 1.557 122.026 120.400 0.115 0.000 2.420 73 D HA 0.235 4.875 4.640 0.000 0.000 0.255 73 D C -0.459 175.874 176.300 0.055 0.000 1.185 73 D CA -0.372 53.705 54.000 0.129 0.000 0.904 73 D CB 1.096 42.036 40.800 0.235 0.000 1.102 73 D HN 0.750 nan 8.370 nan 0.000 0.534 74 N N 1.583 120.306 118.700 0.040 0.000 2.166 74 N HA -0.159 4.581 4.740 0.000 0.000 0.186 74 N C 1.772 177.296 175.510 0.024 0.000 1.019 74 N CA 1.208 54.272 53.050 0.023 0.000 0.856 74 N CB 0.270 38.769 38.487 0.019 0.000 0.993 74 N HN 0.438 nan 8.380 nan 0.000 0.426 75 A N 1.091 123.930 122.820 0.033 0.000 2.019 75 A HA -0.124 4.196 4.320 0.000 0.000 0.219 75 A C 1.733 179.334 177.584 0.030 0.000 1.164 75 A CA 1.360 53.414 52.037 0.029 0.000 0.644 75 A CB -0.055 18.965 19.000 0.033 0.000 0.805 75 A HN 0.227 nan 8.150 nan 0.000 0.449 76 K N -1.077 119.346 120.400 0.038 0.000 2.358 76 K HA 0.156 4.477 4.320 0.000 0.000 0.200 76 K C -0.224 176.382 176.600 0.011 0.000 1.030 76 K CA -0.007 56.302 56.287 0.037 0.000 1.097 76 K CB 0.114 32.658 32.500 0.073 0.000 0.862 76 K HN 0.505 nan 8.250 nan 0.000 0.534 77 N N 1.480 120.179 118.700 -0.002 0.000 2.727 77 N HA -0.196 4.544 4.740 0.000 0.000 0.249 77 N C -1.212 174.263 175.510 -0.059 0.000 1.048 77 N CA 0.413 53.448 53.050 -0.026 0.000 0.714 77 N CB -0.789 37.683 38.487 -0.025 0.000 0.959 77 N HN 0.186 nan 8.380 nan 0.000 0.544 78 L N 0.791 121.958 121.223 -0.092 0.000 2.370 78 L HA 0.649 4.990 4.340 0.000 0.000 0.266 78 L C -0.102 176.562 176.870 -0.343 0.000 1.002 78 L CA -0.717 53.985 54.840 -0.231 0.000 0.818 78 L CB 2.021 43.909 42.059 -0.285 0.000 1.325 78 L HN -0.048 nan 8.230 nan 0.000 0.418 79 L N 1.657 122.663 121.223 -0.360 0.000 2.341 79 L HA 0.605 4.945 4.340 0.000 0.000 0.267 79 L C -1.505 175.178 176.870 -0.311 0.000 1.009 79 L CA -0.832 53.908 54.840 -0.166 0.000 0.819 79 L CB 2.001 44.205 42.059 0.241 0.000 1.323 79 L HN 0.373 nan 8.230 nan 0.000 0.425 80 Y N 1.721 122.283 120.300 0.436 0.000 2.477 80 Y HA 0.607 5.157 4.550 0.000 0.000 0.347 80 Y C -0.749 175.323 175.900 0.288 0.000 0.981 80 Y CA -0.803 57.474 58.100 0.293 0.000 1.033 80 Y CB 2.106 40.664 38.460 0.164 0.000 1.245 80 Y HN 0.261 nan 8.280 nan 0.000 0.455 81 L N 3.061 124.330 121.223 0.076 0.000 2.415 81 L HA 0.432 4.772 4.340 0.000 0.000 0.268 81 L C -0.517 176.155 176.870 -0.330 0.000 0.984 81 L CA -0.523 54.150 54.840 -0.279 0.000 0.853 81 L CB 1.304 42.712 42.059 -1.086 0.000 1.215 81 L HN 0.730 nan 8.230 nan 0.000 0.419 82 E N 5.241 125.330 120.200 -0.184 0.000 2.259 82 E HA 0.362 4.712 4.350 0.000 0.000 0.281 82 E C -1.199 175.147 176.600 -0.423 0.000 1.037 82 E CA -0.279 55.981 56.400 -0.232 0.000 0.854 82 E CB 0.739 30.379 29.700 -0.100 0.000 1.051 82 E HN 0.666 nan 8.360 nan 0.000 0.409 83 M N 6.005 125.275 119.600 -0.551 0.000 2.046 83 M HA 0.332 4.812 4.480 0.000 0.000 0.309 83 M C -0.945 175.155 176.300 -0.334 0.000 0.935 83 M CA -0.402 54.396 55.300 -0.837 0.000 0.915 83 M CB 1.211 33.084 32.600 -1.212 0.000 1.474 83 M HN 0.335 nan 8.290 nan 0.000 0.415 84 L N 1.134 122.298 121.223 -0.098 0.000 2.352 84 L HA 0.585 4.925 4.340 0.000 0.000 0.269 84 L C 0.729 177.626 176.870 0.045 0.000 1.034 84 L CA -0.883 53.942 54.840 -0.025 0.000 0.806 84 L CB 1.745 43.798 42.059 -0.011 0.000 1.244 84 L HN 0.811 nan 8.230 nan 0.000 0.447 85 S N 1.113 116.821 115.700 0.013 0.000 3.628 85 S HA -0.147 4.323 4.470 0.000 0.000 0.373 85 S C -0.096 174.532 174.600 0.047 0.000 0.968 85 S CA 0.150 58.364 58.200 0.023 0.000 1.215 85 S CB -1.608 61.605 63.200 0.022 0.000 0.912 85 S HN 0.368 nan 8.310 nan 0.000 0.495 86 L N 1.483 122.728 121.223 0.037 0.000 2.439 86 L HA 0.295 4.636 4.340 0.000 0.000 0.269 86 L C 1.003 177.898 176.870 0.041 0.000 1.179 86 L CA 0.348 55.223 54.840 0.058 0.000 0.828 86 L CB 0.359 42.426 42.059 0.014 0.000 1.106 86 L HN 0.470 nan 8.230 nan 0.000 0.467 87 E N 2.009 122.243 120.200 0.055 0.000 2.392 87 E HA 0.354 4.704 4.350 0.000 0.000 0.269 87 E C -2.413 174.213 176.600 0.044 0.000 0.924 87 E CA -2.080 54.343 56.400 0.038 0.000 0.784 87 E CB 1.354 31.071 29.700 0.029 0.000 1.292 87 E HN 0.190 nan 8.360 nan 0.000 0.447 88 P HA -0.277 nan 4.420 nan 0.000 0.217 88 P C 1.145 178.473 177.300 0.047 0.000 1.151 88 P CA 1.903 65.024 63.100 0.035 0.000 0.849 88 P CB 0.032 31.747 31.700 0.025 0.000 0.787 89 E N -0.763 119.464 120.200 0.045 0.000 2.472 89 E HA -0.155 4.195 4.350 0.000 0.000 0.200 89 E C 0.757 177.401 176.600 0.074 0.000 1.046 89 E CA 0.740 57.169 56.400 0.047 0.000 0.871 89 E CB -0.751 28.968 29.700 0.031 0.000 0.806 89 E HN 0.259 nan 8.360 nan 0.000 0.533 90 D N 1.308 121.773 120.400 0.108 0.000 2.349 90 D HA -0.014 4.626 4.640 0.000 0.000 0.224 90 D C -0.043 176.406 176.300 0.248 0.000 1.029 90 D CA 0.445 54.566 54.000 0.201 0.000 0.879 90 D CB 0.163 41.109 40.800 0.244 0.000 0.906 90 D HN 0.080 nan 8.370 nan 0.000 0.528 91 T N 1.457 116.103 114.554 0.153 0.000 2.867 91 T HA 0.412 4.762 4.350 0.000 0.000 0.297 91 T C 0.234 175.023 174.700 0.148 0.000 0.989 91 T CA 0.054 62.241 62.100 0.145 0.000 1.159 91 T CB 0.973 69.890 68.868 0.082 0.000 0.928 91 T HN 0.166 nan 8.240 nan 0.000 0.538 92 A N 2.930 125.868 122.820 0.197 0.000 2.489 92 A HA 0.541 4.861 4.320 0.000 0.000 0.293 92 A C -1.046 176.623 177.584 0.142 0.000 1.004 92 A CA -0.866 51.229 52.037 0.097 0.000 0.626 92 A CB 0.636 19.582 19.000 -0.091 0.000 1.345 92 A HN 0.571 nan 8.150 nan 0.000 0.447 93 V N 1.333 121.266 119.914 0.031 0.000 2.488 93 V HA 0.374 4.494 4.120 0.000 0.000 0.277 93 V C -0.839 175.127 176.094 -0.213 0.000 1.046 93 V CA 0.183 62.436 62.300 -0.077 0.000 0.986 93 V CB 0.254 31.962 31.823 -0.191 0.000 0.989 93 V HN 0.635 nan 8.190 nan 0.000 0.475 94 Y N 4.436 124.595 120.300 -0.234 0.000 2.330 94 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 94 Y C -0.302 175.578 175.900 -0.033 0.000 1.036 94 Y CA -0.686 57.409 58.100 -0.009 0.000 1.125 94 Y CB 1.291 39.777 38.460 0.044 0.000 1.194 94 Y HN 0.532 nan 8.280 nan 0.000 0.469 95 Y N 1.516 122.132 120.300 0.527 0.000 2.409 95 Y HA 0.472 5.022 4.550 0.000 0.000 0.343 95 Y C -0.028 175.956 175.900 0.140 0.000 0.973 95 Y CA -1.179 57.145 58.100 0.373 0.000 1.064 95 Y CB 1.494 40.209 38.460 0.424 0.000 1.207 95 Y HN 0.685 nan 8.280 nan 0.000 0.452 96 c N 2.819 121.333 118.600 -0.143 0.000 2.370 96 c HA 0.963 5.533 4.570 0.000 0.000 0.354 96 c C -0.093 173.770 174.090 -0.377 0.000 1.218 96 c CA -0.128 55.792 56.329 -0.680 0.000 2.154 96 c CB -0.679 41.243 42.510 -0.980 0.000 2.391 96 c HN 0.952 nan 8.230 nan 0.000 0.540 97 A N 3.445 125.956 122.820 -0.515 0.000 2.572 97 A HA 0.902 5.222 4.320 0.000 0.000 0.295 97 A C -0.858 176.577 177.584 -0.248 0.000 1.072 97 A CA -0.029 51.597 52.037 -0.686 0.000 0.691 97 A CB 1.252 19.304 19.000 -1.581 0.000 1.291 97 A HN 2.125 nan 8.150 nan 0.000 0.404 98 A N 0.533 123.276 122.820 -0.128 0.000 2.343 98 A HA 0.813 5.133 4.320 0.000 0.000 0.316 98 A C -0.172 177.554 177.584 0.237 0.000 1.104 98 A CA -0.109 51.964 52.037 0.060 0.000 0.768 98 A CB 1.232 20.067 19.000 -0.274 0.000 1.213 98 A HN 1.753 nan 8.150 nan 0.000 0.456 99 S N 0.897 116.757 115.700 0.267 0.000 2.482 99 S HA 0.473 4.943 4.470 0.000 0.000 0.303 99 S C 0.953 175.636 174.600 0.139 0.000 1.091 99 S CA 0.128 58.338 58.200 0.017 0.000 1.057 99 S CB 1.206 64.087 63.200 -0.532 0.000 1.031 99 S HN 1.397 nan 8.310 nan 0.000 0.485 100 S N 3.780 119.490 115.700 0.016 0.000 2.593 100 S HA 0.216 4.686 4.470 0.000 0.000 0.217 100 S C 0.471 174.939 174.600 -0.220 0.000 0.966 100 S CA -0.446 57.607 58.200 -0.246 0.000 0.914 100 S CB -0.121 62.922 63.200 -0.262 0.000 0.776 100 S HN 0.653 nan 8.310 nan 0.000 0.523 101 R N 1.683 122.076 120.500 -0.178 0.000 2.484 101 R HA 0.184 4.524 4.340 0.000 0.000 0.293 101 R C 1.201 177.385 176.300 -0.193 0.000 1.023 101 R CA -0.083 55.910 56.100 -0.177 0.000 1.037 101 R CB -0.051 30.150 30.300 -0.166 0.000 0.951 101 R HN 0.139 nan 8.270 nan 0.000 0.418 102 V N 3.356 123.102 119.914 -0.281 0.000 2.270 102 V HA -0.116 4.004 4.120 0.000 0.000 0.245 102 V C 0.796 176.692 176.094 -0.330 0.000 1.043 102 V CA 1.586 63.634 62.300 -0.421 0.000 1.014 102 V CB -0.318 31.075 31.823 -0.717 0.000 0.645 102 V HN 0.413 nan 8.190 nan 0.000 0.447 103 F N -1.729 118.206 119.950 -0.025 0.000 2.399 103 F HA 0.467 4.995 4.527 0.001 0.000 0.328 103 F C -0.078 175.736 175.800 0.023 0.000 1.084 103 F CA -2.027 55.981 58.000 0.013 0.000 1.053 103 F CB 0.294 39.298 39.000 0.007 0.000 1.209 103 F HN 0.012 nan 8.300 nan 0.000 0.502 104 Y N 2.022 122.432 120.300 0.182 0.000 2.442 104 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 104 Y C 0.321 176.257 175.900 0.060 0.000 1.129 104 Y CA -0.063 58.085 58.100 0.080 0.000 1.365 104 Y CB 0.287 38.782 38.460 0.059 0.000 1.233 104 Y HN 0.735 nan 8.280 nan 0.000 0.529 105 T N 0.737 114.876 114.554 -0.691 0.000 2.812 105 T HA 0.210 4.560 4.350 0.000 0.000 0.294 105 T C 0.524 174.736 174.700 -0.814 0.000 1.159 105 T CA -0.346 61.412 62.100 -0.569 0.000 1.008 105 T CB 1.294 70.030 68.868 -0.221 0.000 1.289 105 T HN 0.722 nan 8.240 nan 0.000 0.514 106 E N 0.181 120.130 120.200 -0.418 0.000 2.331 106 E HA -0.113 4.237 4.350 0.000 0.000 0.199 106 E C 1.746 178.193 176.600 -0.255 0.000 1.008 106 E CA 0.989 57.215 56.400 -0.290 0.000 0.843 106 E CB -0.290 29.339 29.700 -0.118 0.000 0.761 106 E HN 0.363 nan 8.360 nan 0.000 0.507 107 V N 1.111 120.889 119.914 -0.227 0.000 2.688 107 V HA -0.191 3.929 4.120 0.000 0.000 0.256 107 V C 2.020 178.037 176.094 -0.128 0.000 1.084 107 V CA 1.339 63.554 62.300 -0.141 0.000 1.103 107 V CB -0.291 31.462 31.823 -0.116 0.000 0.688 107 V HN 0.378 nan 8.190 nan 0.000 0.480 108 L N -0.521 120.554 121.223 -0.246 0.000 2.549 108 L HA -0.084 4.256 4.340 0.000 0.000 0.229 108 L C 2.068 178.888 176.870 -0.083 0.000 1.158 108 L CA 0.979 55.745 54.840 -0.125 0.000 0.842 108 L CB -0.290 41.673 42.059 -0.159 0.000 0.952 108 L HN 0.421 nan 8.230 nan 0.000 0.452 109 Q N -0.543 119.018 119.800 -0.397 0.000 2.222 109 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 109 Q C 0.297 176.145 176.000 -0.254 0.000 0.877 109 Q CA 0.025 55.212 55.803 -1.027 0.000 0.958 109 Q CB 0.497 28.687 28.738 -0.913 0.000 1.075 109 Q HN 0.424 nan 8.270 nan 0.000 0.483 110 T N -4.046 110.621 114.554 0.188 0.000 2.906 110 T HA 0.203 4.553 4.350 0.000 0.000 0.295 110 T C 1.204 176.248 174.700 0.573 0.000 1.061 110 T CA -0.295 62.025 62.100 0.365 0.000 1.000 110 T CB 1.725 70.692 68.868 0.164 0.000 1.103 110 T HN 0.100 nan 8.240 nan 0.000 0.486 111 T N -0.865 113.909 114.554 0.366 0.000 2.833 111 T HA -0.130 4.220 4.350 0.000 0.000 0.269 111 T C 1.872 176.764 174.700 0.320 0.000 1.054 111 T CA 1.869 64.067 62.100 0.164 0.000 1.135 111 T CB -1.416 67.393 68.868 -0.098 0.000 0.869 111 T HN 0.701 nan 8.240 nan 0.000 0.466 112 T N 1.520 116.197 114.554 0.204 0.000 2.849 112 T HA 0.012 4.362 4.350 0.000 0.000 0.270 112 T C 2.111 176.887 174.700 0.127 0.000 1.066 112 T CA 1.239 63.418 62.100 0.132 0.000 1.130 112 T CB -0.913 67.995 68.868 0.066 0.000 0.864 112 T HN 0.665 nan 8.240 nan 0.000 0.481 113 G N -0.678 108.225 108.800 0.171 0.000 2.679 113 G HA2 0.074 4.034 3.960 0.000 0.000 0.212 113 G HA3 0.074 4.034 3.960 0.000 0.000 0.212 113 G C 0.001 174.714 174.900 -0.312 0.000 1.137 113 G CA 0.090 45.145 45.100 -0.075 0.000 0.787 113 G HN 0.455 nan 8.290 nan 0.000 0.534 114 Y N -0.788 119.539 120.300 0.045 0.000 2.509 114 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 114 Y C 0.603 176.480 175.900 -0.038 0.000 1.038 114 Y CA -1.146 56.918 58.100 -0.060 0.000 1.089 114 Y CB 2.042 40.296 38.460 -0.344 0.000 1.241 114 Y HN -0.118 nan 8.280 nan 0.000 0.468 115 D N 0.026 120.433 120.400 0.012 0.000 2.566 115 D HA 0.033 4.673 4.640 0.000 0.000 0.253 115 D C -0.742 175.369 176.300 -0.315 0.000 0.992 115 D CA 1.198 55.109 54.000 -0.148 0.000 0.940 115 D CB 0.233 40.959 40.800 -0.124 0.000 1.095 115 D HN 0.341 nan 8.370 nan 0.000 0.480 116 Y N -1.276 118.974 120.300 -0.083 0.000 2.485 116 Y HA 0.451 5.001 4.550 0.000 0.000 0.345 116 Y C -0.766 174.952 175.900 -0.304 0.000 0.998 116 Y CA -1.021 57.028 58.100 -0.085 0.000 1.059 116 Y CB 1.572 39.932 38.460 -0.166 0.000 1.234 116 Y HN -0.206 nan 8.280 nan 0.000 0.461 117 W N 0.392 121.750 121.300 0.097 0.000 2.915 117 W HA 0.659 5.319 4.660 0.000 0.000 0.337 117 W C 0.196 176.737 176.519 0.037 0.000 1.102 117 W CA -1.109 56.244 57.345 0.013 0.000 1.224 117 W CB 1.692 31.112 29.460 -0.068 0.000 1.416 117 W HN 0.714 nan 8.180 nan 0.000 0.503 118 G N 0.450 109.407 108.800 0.262 0.000 2.588 118 G HA2 0.216 4.176 3.960 0.000 0.000 0.281 118 G HA3 0.216 4.176 3.960 0.000 0.000 0.281 118 G C 0.138 175.241 174.900 0.337 0.000 1.236 118 G CA -0.400 44.830 45.100 0.218 0.000 0.969 118 G HN 0.615 nan 8.290 nan 0.000 0.504 119 Q N -0.669 119.281 119.800 0.249 0.000 2.408 119 Q HA 0.303 4.643 4.340 0.000 0.000 0.205 119 Q C 1.034 177.194 176.000 0.268 0.000 0.919 119 Q CA 0.537 56.499 55.803 0.265 0.000 0.932 119 Q CB 0.525 29.353 28.738 0.150 0.000 1.058 119 Q HN 0.981 nan 8.270 nan 0.000 0.517 120 G N 0.616 109.505 108.800 0.148 0.000 2.587 120 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 120 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 120 G C -0.905 173.962 174.900 -0.055 0.000 1.236 120 G CA -0.446 44.554 45.100 -0.166 0.000 0.820 120 G HN -0.009 nan 8.290 nan 0.000 0.645 121 T N -0.182 114.346 114.554 -0.043 0.000 2.848 121 T HA 0.581 4.931 4.350 0.000 0.000 0.285 121 T C 0.002 174.704 174.700 0.004 0.000 0.995 121 T CA -0.216 61.888 62.100 0.006 0.000 0.970 121 T CB 1.601 70.495 68.868 0.042 0.000 0.976 121 T HN 0.950 nan 8.240 nan 0.000 0.441 122 Q N 3.292 123.091 119.800 -0.001 0.000 2.296 122 Q HA 0.502 4.843 4.340 0.000 0.000 0.262 122 Q C -1.215 174.790 176.000 0.009 0.000 0.981 122 Q CA -0.097 55.719 55.803 0.022 0.000 0.905 122 Q CB 0.722 29.468 28.738 0.014 0.000 1.186 122 Q HN 0.504 nan 8.270 nan 0.000 0.399 123 V N 4.569 124.516 119.914 0.055 0.000 2.448 123 V HA 0.511 4.631 4.120 0.000 0.000 0.295 123 V C -0.581 175.537 176.094 0.041 0.000 1.025 123 V CA -0.591 61.698 62.300 -0.017 0.000 0.859 123 V CB 2.014 33.743 31.823 -0.156 0.000 0.988 123 V HN 0.898 nan 8.190 nan 0.000 0.431 124 T N 4.431 118.986 114.554 0.002 0.000 2.809 124 T HA 0.530 4.880 4.350 0.000 0.000 0.284 124 T C -0.518 174.183 174.700 0.003 0.000 0.992 124 T CA -0.404 61.706 62.100 0.017 0.000 0.957 124 T CB 1.598 70.472 68.868 0.011 0.000 0.942 124 T HN 0.306 nan 8.240 nan 0.000 0.439 125 V N 3.925 123.850 119.914 0.018 0.000 2.334 125 V HA 0.391 4.511 4.120 0.000 0.000 0.281 125 V C 0.708 176.810 176.094 0.013 0.000 1.016 125 V CA -1.014 61.292 62.300 0.011 0.000 0.832 125 V CB 1.107 32.944 31.823 0.023 0.000 0.999 125 V HN 1.087 nan 8.190 nan 0.000 0.439 126 S N 3.871 119.574 115.700 0.005 0.000 2.573 126 S HA 0.290 4.760 4.470 0.000 0.000 0.277 126 S C 0.528 175.132 174.600 0.008 0.000 1.346 126 S CA -0.458 57.745 58.200 0.006 0.000 1.034 126 S CB 0.733 63.934 63.200 0.001 0.000 0.879 126 S HN 0.621 nan 8.310 nan 0.000 0.528 127 S N 0.000 115.705 115.700 0.009 0.000 2.498 127 S HA 0.000 4.470 4.470 0.000 0.000 0.327 127 S CA 0.000 58.205 58.200 0.009 0.000 1.107 127 S CB 0.000 63.206 63.200 0.009 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517