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 1slf_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.700 177.584 0.194 0.000 1.274 13 A CA 0.000 52.273 52.037 0.393 0.000 0.836 13 A CB 0.000 19.127 19.000 0.211 0.000 0.831 14 E N -0.522 119.745 120.200 0.112 0.000 3.582 14 E HA -0.564 nan 4.350 nan 0.000 0.452 14 E C 1.218 177.734 176.600 -0.140 0.000 1.645 14 E CA 2.263 58.687 56.400 0.040 0.000 1.465 14 E CB -0.670 29.085 29.700 0.092 0.000 1.382 14 E HN 0.649 9.115 8.360 0.177 0.000 0.405 15 A N -0.140 122.633 122.820 -0.077 0.000 2.131 15 A HA -0.182 nan 4.320 nan 0.000 0.220 15 A C 2.130 179.628 177.584 -0.143 0.000 1.158 15 A CA 2.066 54.033 52.037 -0.117 0.000 0.665 15 A CB -0.679 18.291 19.000 -0.050 0.000 0.795 15 A HN 0.322 8.465 8.150 -0.011 0.000 0.460 16 G N -1.574 107.160 108.800 -0.109 0.000 2.498 16 G HA2 -0.338 nan 3.960 nan 0.000 0.219 16 G HA3 -0.338 nan 3.960 nan 0.000 0.219 16 G C 0.731 175.575 174.900 -0.093 0.000 1.119 16 G CA 1.400 46.490 45.100 -0.016 0.000 0.766 16 G HN -0.458 7.734 8.290 -0.077 0.053 0.552 17 I N 0.100 120.400 120.570 -0.449 0.000 2.315 17 I HA -0.399 nan 4.170 nan 0.000 0.248 17 I C 0.097 176.155 176.117 -0.099 0.000 1.117 17 I CA 2.987 64.057 61.300 -0.384 0.000 1.404 17 I CB 0.004 37.573 38.000 -0.718 0.000 1.071 17 I HN -0.510 7.315 8.210 -0.565 0.045 0.419 18 T N 1.784 116.225 114.554 -0.188 0.000 2.908 18 T HA -0.177 nan 4.350 nan 0.000 0.301 18 T C -0.409 174.206 174.700 -0.143 0.000 1.019 18 T CA 2.702 64.696 62.100 -0.177 0.000 1.152 18 T CB -0.439 68.327 68.868 -0.170 0.000 0.966 18 T HN -0.471 7.536 8.240 -0.217 0.103 0.540 19 G N 4.206 112.886 108.800 -0.200 0.000 2.356 19 G HA2 -0.153 nan 3.960 nan 0.000 0.288 19 G HA3 -0.153 nan 3.960 nan 0.000 0.288 19 G C -3.187 171.495 174.900 -0.364 0.000 1.302 19 G CA 0.393 45.313 45.100 -0.300 0.000 0.887 19 G HN 0.056 8.203 8.290 -0.238 0.000 0.521 20 T N 1.364 115.646 114.554 -0.453 0.000 2.767 20 T HA 0.732 nan 4.350 nan 0.000 0.284 20 T C -1.079 173.248 174.700 -0.621 0.000 0.973 20 T CA -0.070 61.757 62.100 -0.455 0.000 0.996 20 T CB 0.817 69.478 68.868 -0.344 0.000 0.927 20 T HN -0.068 7.906 8.240 -0.443 0.000 0.456 21 W N 4.662 125.660 121.300 -0.504 0.000 2.962 21 W HA 0.493 nan 4.660 nan 0.000 0.341 21 W C -1.873 174.443 176.519 -0.338 0.000 1.155 21 W CA -1.633 55.580 57.345 -0.221 0.000 1.165 21 W CB 4.080 33.580 29.460 0.066 0.000 1.435 21 W HN 0.950 8.853 8.180 -0.289 0.104 0.546 22 Y N -1.869 118.777 120.300 0.575 0.000 2.492 22 Y HA 0.389 nan 4.550 nan 0.000 0.346 22 Y C -1.436 174.690 175.900 0.377 0.000 0.997 22 Y CA -1.384 56.956 58.100 0.399 0.000 1.025 22 Y CB 3.298 41.875 38.460 0.194 0.000 1.263 22 Y HN 0.946 9.658 8.280 0.721 0.000 0.454 23 N N 1.666 120.526 118.700 0.267 0.000 2.538 23 N HA 0.455 nan 4.740 nan 0.000 0.292 23 N C 1.768 177.289 175.510 0.018 0.000 1.262 23 N CA -1.959 50.991 53.050 -0.167 0.000 0.976 23 N CB 1.035 39.147 38.487 -0.626 0.000 1.161 23 N HN -0.097 8.472 8.380 0.315 0.000 0.598 24 Q N -1.172 118.609 119.800 -0.031 0.000 2.234 24 Q HA -0.203 nan 4.340 nan 0.000 0.206 24 Q C 0.501 176.526 176.000 0.041 0.000 0.980 24 Q CA 2.615 58.434 55.803 0.027 0.000 0.869 24 Q CB -0.624 28.130 28.738 0.026 0.000 0.912 24 Q HN 0.143 8.348 8.270 -0.108 0.000 0.436 25 L N -2.559 118.693 121.223 0.049 0.000 2.607 25 L HA 0.249 nan 4.340 nan 0.000 0.228 25 L C 0.631 177.548 176.870 0.080 0.000 1.123 25 L CA -0.498 54.378 54.840 0.059 0.000 0.890 25 L CB 0.440 42.537 42.059 0.063 0.000 1.103 25 L HN -0.369 8.118 8.230 0.040 -0.233 0.468 26 G N -1.722 107.145 108.800 0.111 0.000 2.175 26 G HA2 -0.393 nan 3.960 nan 0.000 0.244 26 G HA3 -0.393 nan 3.960 nan 0.000 0.244 26 G C -0.322 174.690 174.900 0.186 0.000 0.982 26 G CA -0.035 45.150 45.100 0.141 0.000 0.641 26 G HN -0.153 8.129 8.290 0.118 0.079 0.527 27 S N 2.588 118.392 115.700 0.174 0.000 2.568 27 S HA 0.032 nan 4.470 nan 0.000 0.282 27 S C -0.614 174.036 174.600 0.084 0.000 1.338 27 S CA 1.666 59.941 58.200 0.124 0.000 1.045 27 S CB 0.733 64.052 63.200 0.198 0.000 0.873 27 S HN -0.438 8.140 8.310 0.163 -0.169 0.516 28 T N 5.014 119.503 114.554 -0.109 0.000 2.807 28 T HA 0.593 nan 4.350 nan 0.000 0.279 28 T C -2.052 172.462 174.700 -0.309 0.000 0.993 28 T CA -0.426 61.574 62.100 -0.166 0.000 0.970 28 T CB 1.688 70.494 68.868 -0.104 0.000 0.950 28 T HN 0.212 8.351 8.240 -0.168 0.000 0.441 29 F N 7.377 127.074 119.950 -0.421 0.000 2.445 29 F HA 0.766 nan 4.527 nan 0.000 0.348 29 F C -2.704 172.919 175.800 -0.295 0.000 1.125 29 F CA -3.015 54.726 58.000 -0.432 0.000 0.983 29 F CB 2.340 41.006 39.000 -0.557 0.000 1.198 29 F HN 1.024 9.137 8.300 -0.130 0.108 0.436 30 I N 8.884 129.203 120.570 -0.418 0.000 2.354 30 I HA 0.558 nan 4.170 nan 0.000 0.286 30 I C -1.665 174.109 176.117 -0.572 0.000 1.007 30 I CA -0.833 60.203 61.300 -0.440 0.000 1.167 30 I CB 0.556 38.407 38.000 -0.249 0.000 1.320 30 I HN 0.718 8.789 8.210 -0.232 0.000 0.458 31 V N 3.939 123.439 119.914 -0.690 0.000 2.769 31 V HA 0.789 nan 4.120 nan 0.000 0.312 31 V C -1.234 174.632 176.094 -0.379 0.000 1.061 31 V CA -2.857 59.061 62.300 -0.637 0.000 0.931 31 V CB 2.696 34.007 31.823 -0.854 0.000 1.010 31 V HN 0.678 8.514 8.190 -0.590 0.000 0.433 32 T N 5.042 119.423 114.554 -0.288 0.000 2.792 32 T HA 0.570 nan 4.350 nan 0.000 0.280 32 T C -1.639 172.939 174.700 -0.203 0.000 0.990 32 T CA -0.939 61.036 62.100 -0.208 0.000 0.960 32 T CB 1.996 70.781 68.868 -0.139 0.000 0.939 32 T HN 0.808 8.885 8.240 -0.272 0.000 0.439 33 A N 7.329 130.011 122.820 -0.230 0.000 2.252 33 A HA 0.665 nan 4.320 nan 0.000 0.309 33 A C -0.694 176.871 177.584 -0.031 0.000 1.285 33 A CA -1.739 50.149 52.037 -0.248 0.000 0.900 33 A CB 0.869 19.509 19.000 -0.600 0.000 1.157 33 A HN 0.312 8.326 8.150 -0.228 0.000 0.536 34 G N 1.350 110.216 108.800 0.110 0.000 2.539 34 G HA2 0.074 nan 3.960 nan 0.000 0.258 34 G HA3 0.074 nan 3.960 nan 0.000 0.258 34 G C 0.320 175.324 174.900 0.173 0.000 1.202 34 G CA -0.910 44.253 45.100 0.105 0.000 0.851 34 G HN 0.407 8.671 8.290 0.135 0.106 0.556 35 A N 1.277 124.151 122.820 0.089 0.000 1.978 35 A HA -0.177 nan 4.320 nan 0.000 0.220 35 A C 0.609 178.209 177.584 0.027 0.000 1.170 35 A CA 2.802 54.883 52.037 0.072 0.000 0.636 35 A CB -0.462 18.557 19.000 0.032 0.000 0.810 35 A HN 0.502 8.684 8.150 0.053 0.000 0.448 36 D N -3.119 117.280 120.400 -0.002 0.000 2.395 36 D HA 0.063 nan 4.640 nan 0.000 0.226 36 D C -0.332 175.886 176.300 -0.138 0.000 1.146 36 D CA -0.576 53.388 54.000 -0.060 0.000 0.830 36 D CB -0.003 40.776 40.800 -0.034 0.000 0.958 36 D HN -0.208 8.146 8.370 0.022 0.029 0.501 37 G N -2.117 106.543 108.800 -0.234 0.000 2.184 37 G HA2 -0.314 nan 3.960 nan 0.000 0.206 37 G HA3 -0.314 nan 3.960 nan 0.000 0.206 37 G C -1.951 172.921 174.900 -0.048 0.000 0.995 37 G CA -0.069 44.759 45.100 -0.453 0.000 0.651 37 G HN -0.537 7.626 8.290 -0.113 0.059 0.511 38 A N -0.964 121.926 122.820 0.117 0.000 2.316 38 A HA 0.643 nan 4.320 nan 0.000 0.284 38 A C -1.904 175.798 177.584 0.198 0.000 1.115 38 A CA -0.493 51.626 52.037 0.136 0.000 0.812 38 A CB 1.092 20.134 19.000 0.070 0.000 1.064 38 A HN -0.413 7.799 8.150 0.104 0.000 0.489 39 L N 2.208 123.510 121.223 0.131 0.000 2.362 39 L HA 0.675 nan 4.340 nan 0.000 0.275 39 L C -1.400 175.465 176.870 -0.007 0.000 0.998 39 L CA -0.825 54.033 54.840 0.031 0.000 0.820 39 L CB 3.243 45.339 42.059 0.061 0.000 1.270 39 L HN -0.158 8.146 8.230 0.124 0.000 0.415 40 T N 1.146 115.655 114.554 -0.074 0.000 2.933 40 T HA 0.745 nan 4.350 nan 0.000 0.305 40 T C -1.547 173.080 174.700 -0.123 0.000 1.092 40 T CA -1.857 60.205 62.100 -0.063 0.000 1.008 40 T CB 3.374 72.218 68.868 -0.040 0.000 1.102 40 T HN 0.456 8.625 8.240 -0.118 0.000 0.469 41 G N 1.459 110.203 108.800 -0.094 0.000 2.399 41 G HA2 0.429 nan 3.960 nan 0.000 0.256 41 G HA3 0.429 nan 3.960 nan 0.000 0.256 41 G C -2.728 172.145 174.900 -0.045 0.000 1.236 41 G CA 1.183 46.211 45.100 -0.120 0.000 0.914 41 G HN -0.305 7.955 8.290 -0.049 0.000 0.482 42 T N -3.002 111.529 114.554 -0.039 0.000 2.906 42 T HA 0.926 nan 4.350 nan 0.000 0.295 42 T C -2.692 172.101 174.700 0.155 0.000 1.075 42 T CA -2.213 59.925 62.100 0.063 0.000 1.005 42 T CB 3.613 72.502 68.868 0.036 0.000 1.136 42 T HN 0.244 8.416 8.240 -0.113 0.000 0.498 43 Y N 0.593 120.974 120.300 0.136 0.000 2.477 43 Y HA 0.584 nan 4.550 nan 0.000 0.347 43 Y C -2.960 173.145 175.900 0.341 0.000 0.981 43 Y CA -1.702 56.528 58.100 0.216 0.000 1.033 43 Y CB 4.168 42.738 38.460 0.182 0.000 1.245 43 Y HN 0.647 9.134 8.280 0.345 0.000 0.455 44 E N 6.294 126.593 120.200 0.166 0.000 2.216 44 E HA 0.438 nan 4.350 nan 0.000 0.260 44 E C -2.249 174.530 176.600 0.298 0.000 0.880 44 E CA -1.761 54.833 56.400 0.322 0.000 0.765 44 E CB 3.679 33.470 29.700 0.151 0.000 1.174 44 E HN 0.423 8.612 8.360 -0.284 0.000 0.417 45 S N 6.915 122.918 115.700 0.505 0.000 2.537 45 S HA 0.152 nan 4.470 nan 0.000 0.275 45 S C -0.039 174.669 174.600 0.179 0.000 1.272 45 S CA -1.757 56.666 58.200 0.370 0.000 1.050 45 S CB 0.800 64.108 63.200 0.181 0.000 0.961 45 S HN 0.673 9.362 8.310 0.632 0.000 0.496 46 A N 6.949 129.853 122.820 0.139 0.000 2.169 46 A HA 0.183 nan 4.320 nan 0.000 0.212 46 A C -0.127 177.477 177.584 0.033 0.000 1.153 46 A CA 0.803 52.890 52.037 0.084 0.000 0.756 46 A CB 0.714 19.766 19.000 0.085 0.000 0.813 46 A HN 0.188 8.446 8.150 0.180 0.000 0.471 47 V N -6.297 113.612 119.914 -0.007 0.000 3.074 47 V HA 0.375 nan 4.120 nan 0.000 0.314 47 V C -0.598 175.394 176.094 -0.169 0.000 1.117 47 V CA -1.771 60.486 62.300 -0.072 0.000 1.014 47 V CB 2.226 34.003 31.823 -0.076 0.000 1.057 47 V HN -0.652 7.480 8.190 0.001 0.058 0.438 48 G N 1.452 110.154 108.800 -0.163 0.000 2.660 48 G HA2 -0.352 nan 3.960 nan 0.000 0.215 48 G HA3 -0.352 nan 3.960 nan 0.000 0.215 48 G C -0.926 173.859 174.900 -0.191 0.000 1.345 48 G CA -0.104 44.857 45.100 -0.232 0.000 0.877 48 G HN -0.046 8.178 8.290 -0.110 0.000 0.549 49 N N 3.064 121.629 118.700 -0.225 0.000 3.034 49 N HA 0.063 nan 4.740 nan 0.000 0.265 49 N C -1.761 173.689 175.510 -0.101 0.000 1.166 49 N CA -0.833 52.144 53.050 -0.122 0.000 1.081 49 N CB -1.225 37.205 38.487 -0.096 0.000 1.378 49 N HN 0.220 8.397 8.380 -0.337 0.000 0.520 50 A N 1.693 124.497 122.820 -0.028 0.000 2.572 50 A HA 0.384 nan 4.320 nan 0.000 0.295 50 A C -2.685 175.049 177.584 0.250 0.000 1.072 50 A CA -0.427 51.711 52.037 0.168 0.000 0.691 50 A CB 2.829 21.808 19.000 -0.035 0.000 1.291 50 A HN -0.423 7.670 8.150 -0.033 0.037 0.404 51 E N 0.910 121.346 120.200 0.394 0.000 2.354 51 E HA 0.291 nan 4.350 nan 0.000 0.283 51 E C -0.904 175.764 176.600 0.113 0.000 0.938 51 E CA -0.896 55.615 56.400 0.185 0.000 0.777 51 E CB 2.445 32.170 29.700 0.041 0.000 1.222 51 E HN 0.318 9.070 8.360 0.654 0.000 0.423 52 S N 0.751 116.480 115.700 0.049 0.000 3.598 52 S HA -0.395 nan 4.470 nan 0.000 0.633 52 S C -1.595 173.035 174.600 0.049 0.000 2.409 52 S CA 0.697 58.891 58.200 -0.009 0.000 2.818 52 S CB 0.350 63.484 63.200 -0.111 0.000 0.322 52 S HN 0.426 8.785 8.310 0.080 0.000 1.609 53 R N -0.270 120.215 120.500 -0.025 0.000 2.598 53 R HA 0.496 nan 4.340 nan 0.000 0.279 53 R C -0.916 175.265 176.300 -0.199 0.000 0.984 53 R CA -1.041 55.086 56.100 0.045 0.000 0.999 53 R CB 1.004 31.337 30.300 0.055 0.000 1.114 53 R HN -0.101 8.155 8.270 -0.024 0.000 0.493 54 Y N -2.675 117.737 120.300 0.186 0.000 2.499 54 Y HA 0.208 nan 4.550 nan 0.000 0.347 54 Y C -0.569 175.368 175.900 0.061 0.000 0.987 54 Y CA -1.366 56.801 58.100 0.113 0.000 1.044 54 Y CB 3.187 41.689 38.460 0.069 0.000 1.245 54 Y HN 0.292 8.817 8.280 0.409 0.000 0.461 55 V N 1.850 121.855 119.914 0.152 0.000 2.614 55 V HA 0.313 nan 4.120 nan 0.000 0.291 55 V C -1.024 175.113 176.094 0.072 0.000 1.049 55 V CA 1.010 63.359 62.300 0.082 0.000 1.038 55 V CB -0.658 31.192 31.823 0.045 0.000 0.980 55 V HN 0.705 8.986 8.190 0.152 0.000 0.481 56 L N 2.832 124.097 121.223 0.069 0.000 2.323 56 L HA 0.989 nan 4.340 nan 0.000 0.265 56 L C -1.537 175.375 176.870 0.070 0.000 1.012 56 L CA -1.645 53.247 54.840 0.086 0.000 0.820 56 L CB 3.086 45.214 42.059 0.114 0.000 1.334 56 L HN 0.322 8.585 8.230 0.055 0.000 0.427 57 T N 0.648 115.270 114.554 0.113 0.000 2.923 57 T HA 0.690 nan 4.350 nan 0.000 0.311 57 T C -1.718 173.084 174.700 0.170 0.000 1.183 57 T CA -0.697 61.462 62.100 0.097 0.000 1.020 57 T CB 3.187 72.093 68.868 0.063 0.000 1.165 57 T HN -0.108 8.227 8.240 0.157 0.000 0.482 58 G N 2.846 111.744 108.800 0.163 0.000 2.634 58 G HA2 0.755 nan 3.960 nan 0.000 0.309 58 G HA3 0.755 nan 3.960 nan 0.000 0.309 58 G C -2.764 172.241 174.900 0.176 0.000 1.299 58 G CA 0.552 45.782 45.100 0.217 0.000 0.798 58 G HN 0.178 8.538 8.290 0.117 0.000 0.490 59 R N -2.720 117.903 120.500 0.204 0.000 2.740 59 R HA 0.975 nan 4.340 nan 0.000 0.273 59 R C -2.092 174.365 176.300 0.261 0.000 0.998 59 R CA -1.990 54.215 56.100 0.175 0.000 0.900 59 R CB 4.775 35.126 30.300 0.085 0.000 1.223 59 R HN 0.297 8.713 8.270 0.244 0.000 0.466 60 Y N -2.559 117.770 120.300 0.049 0.000 2.655 60 Y HA 0.578 nan 4.550 nan 0.000 0.336 60 Y C -2.112 173.810 175.900 0.036 0.000 1.154 60 Y CA -2.499 55.630 58.100 0.049 0.000 1.055 60 Y CB 2.065 40.539 38.460 0.024 0.000 1.295 60 Y HN 0.092 8.365 8.280 -0.013 0.000 0.465 61 D N 1.120 121.511 120.400 -0.015 0.000 2.338 61 D HA 0.065 nan 4.640 nan 0.000 0.255 61 D C 0.304 176.477 176.300 -0.213 0.000 1.237 61 D CA -0.675 53.258 54.000 -0.112 0.000 0.883 61 D CB 0.356 41.178 40.800 0.037 0.000 1.087 61 D HN -0.143 8.347 8.370 0.199 0.000 0.485 62 S N 3.791 119.228 115.700 -0.438 0.000 2.603 62 S HA -0.024 nan 4.470 nan 0.000 0.220 62 S C 0.060 174.632 174.600 -0.047 0.000 0.967 62 S CA 0.841 58.873 58.200 -0.281 0.000 0.920 62 S CB 0.142 63.133 63.200 -0.349 0.000 0.773 62 S HN -0.080 7.957 8.310 -0.455 0.000 0.529 63 A N 2.723 125.526 122.820 -0.029 0.000 3.216 63 A HA 0.332 nan 4.320 nan 0.000 0.321 63 A C -2.598 175.005 177.584 0.031 0.000 1.042 63 A CA -1.675 50.368 52.037 0.011 0.000 0.838 63 A CB 0.271 19.268 19.000 -0.005 0.000 1.136 63 A HN -0.507 7.807 8.150 -0.057 -0.198 0.483 64 P HA 0.001 nan 4.420 nan 0.000 0.274 64 P C -1.320 176.016 177.300 0.061 0.000 1.260 64 P CA -0.413 62.732 63.100 0.076 0.000 0.793 64 P CB 1.035 32.807 31.700 0.120 0.000 1.048 65 A N -0.081 122.774 122.820 0.058 0.000 2.366 65 A HA -0.010 nan 4.320 nan 0.000 0.249 65 A C 0.474 178.088 177.584 0.050 0.000 1.084 65 A CA 0.059 52.124 52.037 0.047 0.000 0.794 65 A CB 0.270 19.295 19.000 0.041 0.000 1.034 65 A HN 0.262 8.451 8.150 0.066 0.000 0.491 66 T N -3.296 111.283 114.554 0.041 0.000 3.105 66 T HA 0.078 nan 4.350 nan 0.000 0.253 66 T C -0.258 174.462 174.700 0.035 0.000 1.047 66 T CA 0.703 62.827 62.100 0.039 0.000 0.944 66 T CB -0.690 68.198 68.868 0.034 0.000 1.016 66 T HN 0.477 8.739 8.240 0.035 0.000 0.544 67 D N 0.741 121.161 120.400 0.033 0.000 2.453 67 D HA 0.025 nan 4.640 nan 0.000 0.282 67 D C 1.817 178.136 176.300 0.031 0.000 1.222 67 D CA -1.183 52.834 54.000 0.028 0.000 1.079 67 D CB 0.406 41.221 40.800 0.025 0.000 1.128 67 D HN -0.378 7.944 8.370 0.035 0.069 0.568 68 G N -3.749 105.067 108.800 0.027 0.000 3.234 68 G HA2 -0.121 nan 3.960 nan 0.000 0.221 68 G HA3 -0.121 nan 3.960 nan 0.000 0.221 68 G C -0.173 174.745 174.900 0.030 0.000 1.229 68 G CA -0.044 45.072 45.100 0.026 0.000 0.909 68 G HN 0.121 8.425 8.290 0.024 0.000 0.510 69 S N 1.405 117.128 115.700 0.038 0.000 2.580 69 S HA 0.020 nan 4.470 nan 0.000 0.274 69 S C 0.400 175.034 174.600 0.058 0.000 1.329 69 S CA 0.182 58.409 58.200 0.045 0.000 1.036 69 S CB 1.215 64.444 63.200 0.048 0.000 0.919 69 S HN -0.852 7.539 8.310 0.041 -0.057 0.515 70 G N 1.149 109.984 108.800 0.057 0.000 2.634 70 G HA2 0.051 nan 3.960 nan 0.000 0.255 70 G HA3 0.051 nan 3.960 nan 0.000 0.255 70 G C -0.859 174.120 174.900 0.133 0.000 1.205 70 G CA -0.431 44.715 45.100 0.076 0.000 0.884 70 G HN 0.037 8.355 8.290 0.047 0.000 0.549 71 T N 3.922 118.604 114.554 0.213 0.000 2.738 71 T HA 0.137 nan 4.350 nan 0.000 0.298 71 T C -0.542 174.295 174.700 0.229 0.000 0.962 71 T CA 0.107 62.358 62.100 0.252 0.000 0.972 71 T CB 0.318 69.410 68.868 0.373 0.000 0.928 71 T HN 0.142 8.424 8.240 0.245 0.106 0.474 72 A N 8.453 131.378 122.820 0.176 0.000 2.488 72 A HA 0.636 nan 4.320 nan 0.000 0.249 72 A C -1.787 175.915 177.584 0.198 0.000 1.083 72 A CA 0.383 52.514 52.037 0.157 0.000 0.768 72 A CB 0.382 19.448 19.000 0.109 0.000 1.017 72 A HN 0.699 8.940 8.150 0.152 0.000 0.496 73 L N -2.843 118.504 121.223 0.208 0.000 2.502 73 L HA 1.124 nan 4.340 nan 0.000 0.253 73 L C -1.479 175.533 176.870 0.236 0.000 1.070 73 L CA -1.742 53.250 54.840 0.254 0.000 0.871 73 L CB 2.937 45.174 42.059 0.297 0.000 1.487 73 L HN 0.575 8.917 8.230 0.187 0.000 0.408 74 G N -3.360 105.613 108.800 0.287 0.000 2.732 74 G HA2 0.676 nan 3.960 nan 0.000 0.296 74 G HA3 0.676 nan 3.960 nan 0.000 0.296 74 G C -3.423 171.698 174.900 0.369 0.000 1.448 74 G CA 0.920 46.155 45.100 0.226 0.000 0.911 74 G HN 0.169 8.652 8.290 0.321 0.000 0.528 75 W N -1.177 120.170 121.300 0.078 0.000 3.075 75 W HA 0.814 nan 4.660 nan 0.000 0.334 75 W C -2.677 173.919 176.519 0.128 0.000 1.243 75 W CA -1.996 55.380 57.345 0.050 0.000 1.170 75 W CB 1.778 31.212 29.460 -0.044 0.000 1.452 75 W HN 0.302 8.396 8.180 -0.144 0.000 0.572 76 T N 0.813 115.519 114.554 0.255 0.000 2.893 76 T HA 0.724 nan 4.350 nan 0.000 0.291 76 T C -1.947 172.822 174.700 0.115 0.000 1.028 76 T CA -0.514 61.655 62.100 0.114 0.000 0.995 76 T CB 2.645 71.535 68.868 0.036 0.000 1.051 76 T HN 0.383 8.812 8.240 0.316 0.000 0.470 77 V N 3.073 122.946 119.914 -0.068 0.000 2.531 77 V HA 0.626 nan 4.120 nan 0.000 0.301 77 V C -1.949 173.787 176.094 -0.596 0.000 1.034 77 V CA -0.982 61.097 62.300 -0.369 0.000 0.865 77 V CB 3.052 34.409 31.823 -0.778 0.000 0.995 77 V HN 0.486 8.615 8.190 -0.103 0.000 0.424 78 A N 5.312 127.900 122.820 -0.387 0.000 2.290 78 A HA 0.512 nan 4.320 nan 0.000 0.310 78 A C -0.191 177.210 177.584 -0.304 0.000 1.202 78 A CA -1.848 50.021 52.037 -0.281 0.000 0.837 78 A CB 1.317 20.270 19.000 -0.078 0.000 1.139 78 A HN 0.528 8.539 8.150 -0.231 0.000 0.509 79 W N 5.085 126.328 121.300 -0.095 0.000 1.496 79 W HA -0.050 nan 4.660 nan 0.000 0.422 79 W C -1.468 175.077 176.519 0.042 0.000 0.638 79 W CA -1.339 55.861 57.345 -0.242 0.000 2.105 79 W CB -0.545 28.711 29.460 -0.340 0.000 1.639 79 W HN 0.438 8.614 8.180 -0.006 0.000 0.304 80 K N 1.119 121.742 120.400 0.371 0.000 2.443 80 K HA 0.557 nan 4.320 nan 0.000 0.252 80 K C -2.019 174.776 176.600 0.325 0.000 0.933 80 K CA -0.948 55.521 56.287 0.305 0.000 0.792 80 K CB 2.605 35.177 32.500 0.120 0.000 1.185 80 K HN -0.270 8.113 8.250 0.338 0.069 0.425 81 N N 5.490 124.301 118.700 0.185 0.000 3.479 81 N HA 0.245 nan 4.740 nan 0.000 0.336 81 N C -0.644 174.784 175.510 -0.137 0.000 1.623 81 N CA -0.940 52.077 53.050 -0.055 0.000 0.759 81 N CB 0.547 38.839 38.487 -0.325 0.000 2.016 81 N HN 0.727 9.235 8.380 0.213 0.000 0.637 82 N N -1.640 116.854 118.700 -0.343 0.000 2.494 82 N HA 0.033 nan 4.740 nan 0.000 0.182 82 N C 0.051 175.223 175.510 -0.563 0.000 1.076 82 N CA 1.907 54.669 53.050 -0.481 0.000 0.908 82 N CB -0.377 37.728 38.487 -0.637 0.000 0.967 82 N HN 0.105 8.256 8.380 -0.381 0.000 0.449 83 Y N -2.070 118.217 120.300 -0.021 0.000 2.441 83 Y HA 0.012 nan 4.550 nan 0.000 0.288 83 Y C 0.116 176.037 175.900 0.035 0.000 1.118 83 Y CA 1.825 59.926 58.100 0.002 0.000 1.215 83 Y CB 1.227 39.681 38.460 -0.008 0.000 1.118 83 Y HN -0.458 7.866 8.280 -0.278 -0.211 0.547 84 R N -4.523 116.097 120.500 0.200 0.000 2.764 84 R HA 0.341 nan 4.340 nan 0.000 0.270 84 R C -2.948 173.442 176.300 0.150 0.000 1.014 84 R CA -1.159 55.047 56.100 0.177 0.000 0.904 84 R CB 4.106 34.544 30.300 0.231 0.000 1.236 84 R HN -0.137 8.520 8.270 0.183 -0.277 0.466 85 N N 0.087 118.812 118.700 0.041 0.000 2.558 85 N HA 0.275 nan 4.740 nan 0.000 0.285 85 N C -0.850 174.513 175.510 -0.245 0.000 1.112 85 N CA 0.071 53.061 53.050 -0.100 0.000 0.857 85 N CB 0.848 39.182 38.487 -0.254 0.000 1.376 85 N HN 0.177 8.572 8.380 0.025 0.000 0.526 86 A N 2.279 125.042 122.820 -0.095 0.000 2.208 86 A HA 0.015 nan 4.320 nan 0.000 0.209 86 A C -0.008 177.557 177.584 -0.031 0.000 1.161 86 A CA 0.109 52.109 52.037 -0.061 0.000 0.782 86 A CB 0.571 19.542 19.000 -0.049 0.000 0.816 86 A HN 0.534 8.707 8.150 0.037 0.000 0.477 87 H N -3.456 115.668 119.070 0.090 0.000 2.604 87 H HA -0.439 nan 4.556 nan 0.000 0.321 87 H C -1.552 173.812 175.328 0.059 0.000 1.132 87 H CA 0.994 57.080 56.048 0.063 0.000 1.129 87 H CB -2.990 26.792 29.762 0.034 0.000 1.526 87 H HN -0.107 8.214 8.280 -0.314 -0.230 0.415 88 S N -2.754 113.046 115.700 0.168 0.000 2.615 88 S HA 0.797 nan 4.470 nan 0.000 0.269 88 S C -2.679 172.048 174.600 0.210 0.000 1.161 88 S CA -0.483 57.816 58.200 0.165 0.000 0.817 88 S CB 4.390 67.675 63.200 0.142 0.000 1.131 88 S HN -0.125 8.283 8.310 0.164 0.000 0.467 89 A N -0.279 122.625 122.820 0.139 0.000 2.488 89 A HA 0.773 nan 4.320 nan 0.000 0.298 89 A C -2.395 175.161 177.584 -0.047 0.000 1.044 89 A CA -0.574 51.450 52.037 -0.022 0.000 0.693 89 A CB 3.347 22.312 19.000 -0.058 0.000 1.272 89 A HN 0.426 8.637 8.150 0.102 0.000 0.402 90 T N 4.102 118.543 114.554 -0.188 0.000 2.823 90 T HA 0.757 nan 4.350 nan 0.000 0.279 90 T C -1.044 173.387 174.700 -0.448 0.000 0.998 90 T CA -1.124 60.736 62.100 -0.399 0.000 0.994 90 T CB 1.774 70.178 68.868 -0.773 0.000 0.960 90 T HN 0.254 8.272 8.240 -0.370 0.000 0.448 91 T N 0.754 115.065 114.554 -0.405 0.000 2.829 91 T HA 0.772 nan 4.350 nan 0.000 0.280 91 T C -1.251 173.232 174.700 -0.363 0.000 0.999 91 T CA -2.520 59.423 62.100 -0.262 0.000 0.983 91 T CB 1.786 70.576 68.868 -0.129 0.000 0.968 91 T HN 0.492 8.517 8.240 -0.359 0.000 0.446 92 W N 3.276 124.186 121.300 -0.649 0.000 2.573 92 W HA 0.637 nan 4.660 nan 0.000 0.326 92 W C -1.503 174.705 176.519 -0.519 0.000 1.049 92 W CA -1.819 55.119 57.345 -0.678 0.000 1.220 92 W CB 3.093 31.703 29.460 -1.417 0.000 1.373 92 W HN 0.784 8.824 8.180 -0.234 0.000 0.507 93 S N 1.099 116.781 115.700 -0.030 0.000 2.557 93 S HA 0.748 nan 4.470 nan 0.000 0.291 93 S C -1.584 173.058 174.600 0.069 0.000 1.116 93 S CA -1.450 56.759 58.200 0.015 0.000 0.992 93 S CB 1.487 64.692 63.200 0.010 0.000 1.028 93 S HN 0.642 8.968 8.310 0.026 0.000 0.484 94 G N 4.023 112.889 108.800 0.110 0.000 2.450 94 G HA2 0.600 nan 3.960 nan 0.000 0.273 94 G HA3 0.600 nan 3.960 nan 0.000 0.273 94 G C -3.448 171.544 174.900 0.154 0.000 1.221 94 G CA 0.833 46.014 45.100 0.135 0.000 0.900 94 G HN 0.437 8.799 8.290 0.121 0.000 0.483 95 Q N -3.083 116.814 119.800 0.162 0.000 2.379 95 Q HA 0.714 nan 4.340 nan 0.000 0.278 95 Q C -2.494 173.616 176.000 0.182 0.000 1.068 95 Q CA -2.150 53.755 55.803 0.171 0.000 0.816 95 Q CB 4.526 33.339 28.738 0.126 0.000 1.387 95 Q HN 0.162 8.529 8.270 0.162 0.000 0.413 96 Y N 2.363 122.704 120.300 0.068 0.000 2.313 96 Y HA 0.491 nan 4.550 nan 0.000 0.332 96 Y C -2.397 173.549 175.900 0.077 0.000 1.071 96 Y CA -0.881 57.243 58.100 0.039 0.000 1.169 96 Y CB 1.646 40.105 38.460 -0.002 0.000 1.192 96 Y HN 0.400 8.769 8.280 0.321 0.104 0.487 97 V N 8.741 128.259 119.914 -0.661 0.000 2.409 97 V HA 0.395 nan 4.120 nan 0.000 0.290 97 V C -1.163 174.488 176.094 -0.738 0.000 1.017 97 V CA -1.104 60.904 62.300 -0.487 0.000 0.841 97 V CB 1.720 33.439 31.823 -0.173 0.000 1.003 97 V HN 0.568 8.388 8.190 -0.617 0.000 0.426 98 G N 4.036 112.456 108.800 -0.632 0.000 2.547 98 G HA2 0.390 nan 3.960 nan 0.000 0.291 98 G HA3 0.390 nan 3.960 nan 0.000 0.291 98 G C -0.706 174.148 174.900 -0.076 0.000 1.211 98 G CA -0.604 44.318 45.100 -0.297 0.000 0.950 98 G HN 0.345 8.398 8.290 -0.395 0.000 0.504 99 G N -2.988 105.821 108.800 0.015 0.000 2.350 99 G HA2 -0.142 nan 3.960 nan 0.000 0.282 99 G HA3 -0.142 nan 3.960 nan 0.000 0.282 99 G C -0.945 173.979 174.900 0.041 0.000 1.314 99 G CA -0.486 44.629 45.100 0.025 0.000 0.915 99 G HN -0.545 7.782 8.290 0.060 0.000 0.499 100 A N -1.249 121.590 122.820 0.032 0.000 1.978 100 A HA -0.090 nan 4.320 nan 0.000 0.220 100 A C -0.032 177.573 177.584 0.035 0.000 1.170 100 A CA 1.871 53.926 52.037 0.030 0.000 0.636 100 A CB 0.143 19.157 19.000 0.023 0.000 0.810 100 A HN 0.108 8.274 8.150 0.026 0.000 0.448 101 E N -2.900 117.326 120.200 0.043 0.000 2.346 101 E HA 0.110 nan 4.350 nan 0.000 0.239 101 E C -1.312 175.342 176.600 0.089 0.000 0.943 101 E CA -1.327 55.109 56.400 0.061 0.000 0.751 101 E CB -0.364 29.370 29.700 0.057 0.000 1.241 101 E HN -0.533 7.831 8.360 0.038 0.019 0.423 102 A N 4.501 127.398 122.820 0.128 0.000 2.407 102 A HA 0.198 nan 4.320 nan 0.000 0.248 102 A C -0.975 176.829 177.584 0.367 0.000 1.082 102 A CA 0.379 52.532 52.037 0.194 0.000 0.785 102 A CB 0.819 20.053 19.000 0.390 0.000 1.020 102 A HN 0.301 8.518 8.150 0.111 0.000 0.489 103 R N -2.255 118.398 120.500 0.255 0.000 2.774 103 R HA 0.759 nan 4.340 nan 0.000 0.272 103 R C -1.724 174.661 176.300 0.140 0.000 1.000 103 R CA -1.449 54.843 56.100 0.320 0.000 0.906 103 R CB 4.229 34.650 30.300 0.202 0.000 1.227 103 R HN 0.267 8.541 8.270 0.006 0.000 0.468 104 I N 0.379 121.038 120.570 0.148 0.000 2.410 104 I HA 0.360 nan 4.170 nan 0.000 0.286 104 I C -2.128 174.161 176.117 0.287 0.000 1.009 104 I CA -1.147 60.229 61.300 0.128 0.000 1.111 104 I CB 2.059 40.035 38.000 -0.040 0.000 1.262 104 I HN 0.379 8.758 8.210 0.281 0.000 0.443 105 N N 9.016 127.849 118.700 0.222 0.000 2.422 105 N HA 0.589 nan 4.740 nan 0.000 0.266 105 N C -1.810 173.846 175.510 0.242 0.000 1.007 105 N CA -1.044 52.136 53.050 0.217 0.000 0.941 105 N CB 2.445 41.013 38.487 0.135 0.000 1.115 105 N HN 0.426 8.912 8.380 0.176 0.000 0.492 106 T N 2.115 116.848 114.554 0.299 0.000 2.896 106 T HA 0.714 nan 4.350 nan 0.000 0.297 106 T C -1.298 173.550 174.700 0.246 0.000 1.108 106 T CA -1.573 60.703 62.100 0.294 0.000 1.004 106 T CB 3.362 72.492 68.868 0.438 0.000 1.159 106 T HN 0.667 9.101 8.240 0.324 0.000 0.499 107 Q N 0.470 120.357 119.800 0.146 0.000 2.348 107 Q HA 0.875 nan 4.340 nan 0.000 0.271 107 Q C -1.500 174.509 176.000 0.016 0.000 1.067 107 Q CA -1.450 54.363 55.803 0.018 0.000 0.839 107 Q CB 4.494 33.200 28.738 -0.054 0.000 1.354 107 Q HN 0.405 8.745 8.270 0.116 0.000 0.447 108 W N -2.715 118.480 121.300 -0.175 0.000 3.031 108 W HA 0.881 nan 4.660 nan 0.000 0.337 108 W C -2.684 173.642 176.519 -0.321 0.000 1.187 108 W CA -2.164 54.938 57.345 -0.405 0.000 1.166 108 W CB 3.320 32.276 29.460 -0.839 0.000 1.437 108 W HN 0.682 8.503 8.180 -0.599 0.000 0.551 109 L N -0.586 120.679 121.223 0.070 0.000 2.381 109 L HA 0.689 nan 4.340 nan 0.000 0.274 109 L C -2.038 174.862 176.870 0.050 0.000 0.988 109 L CA -1.027 53.851 54.840 0.062 0.000 0.824 109 L CB 2.623 44.661 42.059 -0.035 0.000 1.263 109 L HN 0.580 8.761 8.230 -0.082 0.000 0.410 110 L N 5.160 126.464 121.223 0.135 0.000 2.294 110 L HA 0.608 nan 4.340 nan 0.000 0.283 110 L C -1.868 175.008 176.870 0.010 0.000 1.015 110 L CA -1.282 53.564 54.840 0.010 0.000 0.831 110 L CB 2.580 44.621 42.059 -0.029 0.000 1.217 110 L HN 0.650 9.014 8.230 0.223 0.000 0.420 111 T N 9.630 124.181 114.554 -0.004 0.000 2.771 111 T HA 0.505 nan 4.350 nan 0.000 0.281 111 T C -0.858 173.847 174.700 0.007 0.000 0.982 111 T CA -0.810 61.286 62.100 -0.007 0.000 0.978 111 T CB 1.144 70.006 68.868 -0.011 0.000 0.930 111 T HN 0.778 9.012 8.240 -0.010 0.000 0.447 112 S N 5.931 121.625 115.700 -0.009 0.000 2.578 112 S HA 0.506 nan 4.470 nan 0.000 0.283 112 S C 0.144 174.745 174.600 0.002 0.000 1.195 112 S CA -0.231 57.972 58.200 0.005 0.000 1.050 112 S CB 1.802 64.989 63.200 -0.021 0.000 1.012 112 S HN 0.373 8.665 8.310 -0.030 0.000 0.511 113 G N 1.211 110.028 108.800 0.028 0.000 2.354 113 G HA2 -0.052 nan 3.960 nan 0.000 0.266 113 G HA3 -0.052 nan 3.960 nan 0.000 0.266 113 G C -1.260 173.623 174.900 -0.028 0.000 1.242 113 G CA 0.406 45.509 45.100 0.005 0.000 0.923 113 G HN 0.172 8.502 8.290 0.067 0.000 0.476 114 T N -0.241 114.289 114.554 -0.040 0.000 2.907 114 T HA 0.336 nan 4.350 nan 0.000 0.290 114 T C -0.055 174.620 174.700 -0.042 0.000 1.066 114 T CA -1.015 61.052 62.100 -0.056 0.000 1.012 114 T CB 1.301 70.119 68.868 -0.083 0.000 1.184 114 T HN 0.106 8.325 8.240 -0.034 0.000 0.522 115 T N -1.510 113.021 114.554 -0.039 0.000 2.766 115 T HA 0.112 nan 4.350 nan 0.000 0.295 115 T C 1.675 176.371 174.700 -0.007 0.000 1.024 115 T CA -0.835 61.253 62.100 -0.020 0.000 1.018 115 T CB 1.043 69.903 68.868 -0.013 0.000 1.002 115 T HN -0.021 8.192 8.240 -0.046 0.000 0.532 116 E N 1.226 121.431 120.200 0.008 0.000 2.118 116 E HA -0.256 nan 4.350 nan 0.000 0.195 116 E C 2.455 179.088 176.600 0.054 0.000 0.992 116 E CA 2.992 59.407 56.400 0.026 0.000 0.804 116 E CB -0.528 29.187 29.700 0.025 0.000 0.741 116 E HN 0.569 8.932 8.360 0.005 0.000 0.458 117 A N -0.803 122.052 122.820 0.058 0.000 1.972 117 A HA -0.165 nan 4.320 nan 0.000 0.219 117 A C 0.655 178.329 177.584 0.150 0.000 1.169 117 A CA 2.583 54.682 52.037 0.104 0.000 0.635 117 A CB -0.478 18.572 19.000 0.082 0.000 0.810 117 A HN 0.248 8.405 8.150 0.038 0.016 0.446 118 N N -3.842 114.879 118.700 0.034 0.000 2.235 118 N HA 0.116 nan 4.740 nan 0.000 0.209 118 N C 0.781 176.164 175.510 -0.211 0.000 1.122 118 N CA -0.390 52.592 53.050 -0.113 0.000 0.845 118 N CB 0.348 38.746 38.487 -0.147 0.000 1.004 118 N HN -0.549 7.692 8.380 0.010 0.145 0.499 119 A N 1.683 124.479 122.820 -0.039 0.000 1.972 119 A HA -0.164 nan 4.320 nan 0.000 0.219 119 A C 1.354 178.919 177.584 -0.032 0.000 1.169 119 A CA 3.524 55.541 52.037 -0.035 0.000 0.635 119 A CB -0.822 18.197 19.000 0.032 0.000 0.810 119 A HN -0.138 7.857 8.150 0.041 0.179 0.446 120 W N -4.190 117.106 121.300 -0.006 0.000 2.364 120 W HA -0.230 nan 4.660 nan 0.000 0.281 120 W C 0.272 176.786 176.519 -0.007 0.000 1.219 120 W CA 1.221 58.562 57.345 -0.007 0.000 1.220 120 W CB -0.724 28.732 29.460 -0.008 0.000 1.127 120 W HN -0.180 8.184 8.180 0.308 0.000 0.556 121 K N -0.535 119.343 120.400 -0.869 0.000 2.699 121 K HA 0.227 nan 4.320 nan 0.000 0.210 121 K C 0.497 176.852 176.600 -0.408 0.000 1.076 121 K CA -0.353 55.444 56.287 -0.816 0.000 1.109 121 K CB -0.230 31.358 32.500 -1.521 0.000 0.862 121 K HN -0.511 6.997 8.250 -0.989 0.149 0.470 122 S N -0.222 115.332 115.700 -0.243 0.000 2.478 122 S HA -0.023 nan 4.470 nan 0.000 0.222 122 S C -0.757 173.791 174.600 -0.086 0.000 1.008 122 S CA 1.974 60.088 58.200 -0.144 0.000 0.928 122 S CB 1.360 64.504 63.200 -0.094 0.000 0.781 122 S HN -0.283 7.835 8.310 -0.202 0.070 0.518 123 T N 3.671 118.184 114.554 -0.067 0.000 2.815 123 T HA 0.394 nan 4.350 nan 0.000 0.289 123 T C -0.913 173.775 174.700 -0.020 0.000 1.000 123 T CA -0.201 61.881 62.100 -0.030 0.000 0.958 123 T CB 1.467 70.321 68.868 -0.022 0.000 0.944 123 T HN -0.512 7.681 8.240 -0.078 0.000 0.442 124 L N 7.673 128.908 121.223 0.021 0.000 2.343 124 L HA 0.433 nan 4.340 nan 0.000 0.275 124 L C -1.295 175.570 176.870 -0.008 0.000 1.056 124 L CA -0.694 54.172 54.840 0.044 0.000 0.804 124 L CB 1.990 44.145 42.059 0.161 0.000 1.203 124 L HN 0.421 8.675 8.230 0.039 0.000 0.440 125 V N 1.168 120.946 119.914 -0.228 0.000 2.769 125 V HA 0.638 nan 4.120 nan 0.000 0.312 125 V C -1.367 174.117 176.094 -1.018 0.000 1.061 125 V CA -2.076 59.911 62.300 -0.522 0.000 0.931 125 V CB 3.058 34.703 31.823 -0.297 0.000 1.010 125 V HN 0.053 8.127 8.190 -0.194 0.000 0.433 126 G N 4.305 112.058 108.800 -1.746 0.000 2.634 126 G HA2 0.339 nan 3.960 nan 0.000 0.309 126 G HA3 0.339 nan 3.960 nan 0.000 0.309 126 G C -3.642 170.514 174.900 -1.241 0.000 1.299 126 G CA 0.351 44.514 45.100 -1.563 0.000 0.798 126 G HN -0.042 7.217 8.290 -1.719 0.000 0.490 127 H N -4.626 114.083 119.070 -0.602 0.000 2.974 127 H HA 0.652 nan 4.556 nan 0.000 0.366 127 H C -1.890 173.567 175.328 0.215 0.000 1.155 127 H CA -1.987 53.964 56.048 -0.162 0.000 1.186 127 H CB 3.526 33.221 29.762 -0.112 0.000 1.799 127 H HN 0.001 7.840 8.280 -0.734 0.000 0.541 128 D N 0.978 121.623 120.400 0.410 0.000 2.671 128 D HA 0.427 nan 4.640 nan 0.000 0.232 128 D C -1.755 174.623 176.300 0.129 0.000 1.114 128 D CA -0.675 53.467 54.000 0.236 0.000 0.858 128 D CB 4.122 45.072 40.800 0.251 0.000 1.544 128 D HN -0.008 8.635 8.370 0.454 0.000 0.471 129 T N 3.060 117.584 114.554 -0.049 0.000 2.840 129 T HA 0.710 nan 4.350 nan 0.000 0.287 129 T C -1.510 173.139 174.700 -0.086 0.000 0.991 129 T CA -0.488 61.644 62.100 0.054 0.000 0.964 129 T CB 1.698 70.639 68.868 0.121 0.000 0.954 129 T HN 0.277 8.753 8.240 -0.124 -0.311 0.438 130 F N 5.960 126.074 119.950 0.273 0.000 2.443 130 F HA 0.703 nan 4.527 nan 0.000 0.335 130 F C -0.816 175.293 175.800 0.515 0.000 1.104 130 F CA -1.462 56.758 58.000 0.367 0.000 1.013 130 F CB 2.375 41.553 39.000 0.297 0.000 1.136 130 F HN 0.655 9.238 8.300 0.473 0.000 0.470 131 T N -1.653 113.353 114.554 0.754 0.000 2.838 131 T HA 0.583 nan 4.350 nan 0.000 0.292 131 T C -0.440 174.561 174.700 0.502 0.000 1.113 131 T CA -1.655 60.835 62.100 0.650 0.000 1.008 131 T CB 3.501 72.578 68.868 0.349 0.000 1.259 131 T HN 0.736 9.379 8.240 0.672 0.000 0.520 132 K N 0.136 120.603 120.400 0.111 0.000 2.476 132 K HA 0.193 nan 4.320 nan 0.000 0.196 132 K C -0.760 175.914 176.600 0.123 0.000 1.025 132 K CA 0.669 56.894 56.287 -0.103 0.000 1.138 132 K CB 0.017 32.279 32.500 -0.396 0.000 0.860 132 K HN 0.497 8.805 8.250 0.097 0.000 0.515 133 V N 0.000 120.022 119.914 0.180 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.316 62.300 0.026 0.000 1.235 133 V CB 0.000 31.836 31.823 0.021 0.000 1.184 133 V HN 0.000 8.250 8.190 0.249 0.089 0.556