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 2j02_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.162 176.300 -0.231 0.000 2.045 5 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 5 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 6 F N 1.024 120.978 119.950 0.008 0.000 3.124 6 F HA 0.390 4.917 4.527 -0.000 0.000 0.280 6 F C 2.057 177.859 175.800 0.004 0.000 1.519 6 F CA -0.738 57.265 58.000 0.004 0.000 0.994 6 F CB -0.285 38.716 39.000 0.001 0.000 1.823 6 F HN 0.393 nan 8.300 nan 0.000 0.390 7 E N 0.668 121.020 120.200 0.254 0.000 2.033 7 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 7 E C -0.197 176.463 176.600 0.100 0.000 0.979 7 E CA 1.288 57.763 56.400 0.125 0.000 0.802 7 E CB -0.045 29.709 29.700 0.090 0.000 0.763 7 E HN 0.399 nan 8.360 nan 0.000 0.449 8 E N 0.024 120.282 120.200 0.097 0.000 2.689 8 E HA -0.248 4.102 4.350 -0.000 0.000 0.165 8 E C -1.106 175.523 176.600 0.048 0.000 1.609 8 E CA 0.380 56.822 56.400 0.071 0.000 0.674 8 E CB -1.027 28.728 29.700 0.091 0.000 1.103 8 E HN 0.137 nan 8.360 nan 0.000 0.373 9 K N 4.167 124.587 120.400 0.033 0.000 2.323 9 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 9 K C 0.302 176.917 176.600 0.026 0.000 0.947 9 K CA -0.958 55.345 56.287 0.027 0.000 0.819 9 K CB 0.761 33.273 32.500 0.019 0.000 1.109 9 K HN 0.330 nan 8.250 nan 0.000 0.429 10 M N 5.836 125.456 119.600 0.035 0.000 2.180 10 M HA 0.130 4.610 4.480 -0.000 0.000 0.358 10 M C 0.163 176.486 176.300 0.038 0.000 1.233 10 M CA -0.094 55.233 55.300 0.046 0.000 1.114 10 M CB 0.276 32.913 32.600 0.062 0.000 1.594 10 M HN 0.596 nan 8.290 nan 0.000 0.467 11 I N 3.672 124.264 120.570 0.035 0.000 2.054 11 I HA -0.065 4.105 4.170 -0.000 0.000 0.231 11 I C 1.085 177.223 176.117 0.036 0.000 1.052 11 I CA 1.244 62.556 61.300 0.021 0.000 1.320 11 I CB -0.954 37.047 38.000 0.002 0.000 1.063 11 I HN 0.781 nan 8.210 nan 0.000 0.393 12 L N -0.883 120.373 121.223 0.055 0.000 2.376 12 L HA 0.660 4.999 4.340 -0.000 0.000 0.258 12 L C -1.175 175.772 176.870 0.128 0.000 1.013 12 L CA -0.909 53.975 54.840 0.072 0.000 0.822 12 L CB 1.864 43.953 42.059 0.049 0.000 1.388 12 L HN -0.022 nan 8.230 nan 0.000 0.413 13 I N 2.112 122.758 120.570 0.127 0.000 2.582 13 I HA 0.700 4.870 4.170 -0.000 0.000 0.292 13 I C -0.007 176.217 176.117 0.178 0.000 1.066 13 I CA -0.141 61.258 61.300 0.165 0.000 1.053 13 I CB 1.929 39.996 38.000 0.113 0.000 1.241 13 I HN 0.903 nan 8.210 nan 0.000 0.421 14 R N 4.520 125.165 120.500 0.241 0.000 2.831 14 R HA 0.737 5.077 4.340 -0.000 0.000 0.266 14 R C -1.032 175.449 176.300 0.301 0.000 1.051 14 R CA -1.113 55.125 56.100 0.231 0.000 0.943 14 R CB 1.667 32.078 30.300 0.184 0.000 1.228 14 R HN 0.491 nan 8.270 nan 0.000 0.467 15 R N 1.705 122.335 120.500 0.218 0.000 2.363 15 R HA 0.165 4.505 4.340 -0.000 0.000 0.297 15 R C -0.583 175.735 176.300 0.030 0.000 1.208 15 R CA -0.247 55.911 56.100 0.097 0.000 1.121 15 R CB 1.258 31.677 30.300 0.198 0.000 1.124 15 R HN 0.872 nan 8.270 nan 0.000 0.561 16 T N 0.801 115.333 114.554 -0.037 0.000 2.698 16 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 16 T C -0.021 174.625 174.700 -0.089 0.000 1.007 16 T CA -0.075 62.005 62.100 -0.033 0.000 0.980 16 T CB 1.331 70.182 68.868 -0.029 0.000 1.036 16 T HN 0.591 nan 8.240 nan 0.000 0.526 17 A N 1.243 123.984 122.820 -0.131 0.000 2.594 17 A HA 0.771 5.090 4.320 -0.000 0.000 0.295 17 A C -0.680 176.776 177.584 -0.213 0.000 1.071 17 A CA -1.291 50.585 52.037 -0.270 0.000 0.685 17 A CB 1.419 20.193 19.000 -0.377 0.000 1.285 17 A HN 1.193 nan 8.150 nan 0.000 0.405 18 R N 0.753 121.103 120.500 -0.250 0.000 2.795 18 R HA 0.855 5.195 4.340 -0.000 0.000 0.275 18 R C -1.032 175.161 176.300 -0.177 0.000 0.981 18 R CA -0.904 55.096 56.100 -0.167 0.000 0.917 18 R CB 1.162 31.390 30.300 -0.120 0.000 1.202 18 R HN 0.479 nan 8.270 nan 0.000 0.469 19 M N 1.692 121.219 119.600 -0.122 0.000 2.478 19 M HA 0.441 4.921 4.480 -0.000 0.000 0.327 19 M C -0.477 175.777 176.300 -0.076 0.000 1.187 19 M CA -0.242 54.995 55.300 -0.105 0.000 1.022 19 M CB 1.475 34.025 32.600 -0.082 0.000 1.629 19 M HN 0.782 nan 8.290 nan 0.000 0.461 20 Q N 1.025 120.786 119.800 -0.065 0.000 2.666 20 Q HA 0.448 4.787 4.340 -0.000 0.000 0.276 20 Q C -1.737 174.242 176.000 -0.035 0.000 0.952 20 Q CA -0.472 55.304 55.803 -0.044 0.000 0.850 20 Q CB 1.630 30.343 28.738 -0.041 0.000 1.512 20 Q HN 0.872 nan 8.270 nan 0.000 0.395 21 A N 0.918 123.724 122.820 -0.024 0.000 2.608 21 A HA 0.335 4.654 4.320 -0.000 0.000 0.239 21 A C 1.335 178.911 177.584 -0.014 0.000 1.018 21 A CA 2.110 54.137 52.037 -0.017 0.000 0.766 21 A CB -0.975 18.018 19.000 -0.012 0.000 0.928 21 A HN 1.900 nan 8.150 nan 0.000 0.512 22 G N 1.261 110.055 108.800 -0.011 0.000 2.363 22 G HA2 0.226 4.186 3.960 -0.000 0.000 0.238 22 G HA3 0.226 4.186 3.960 -0.000 0.000 0.238 22 G C 1.398 176.295 174.900 -0.006 0.000 1.062 22 G CA 0.901 45.998 45.100 -0.004 0.000 0.629 22 G HN 3.000 nan 8.290 nan 0.000 0.514 23 G N -1.059 107.729 108.800 -0.019 0.000 2.315 23 G HA2 0.650 4.610 3.960 -0.000 0.000 0.294 23 G HA3 0.650 4.610 3.960 -0.000 0.000 0.294 23 G C -0.758 174.096 174.900 -0.076 0.000 1.300 23 G CA 0.153 45.234 45.100 -0.031 0.000 0.843 23 G HN 1.160 nan 8.290 nan 0.000 0.527 24 R N -0.485 119.936 120.500 -0.132 0.000 2.428 24 R HA 0.831 5.171 4.340 -0.000 0.000 0.294 24 R C -0.352 175.738 176.300 -0.349 0.000 1.000 24 R CA -0.803 55.133 56.100 -0.275 0.000 0.960 24 R CB 1.957 32.017 30.300 -0.399 0.000 1.076 24 R HN 0.469 nan 8.270 nan 0.000 0.475 25 R N 1.983 122.280 120.500 -0.338 0.000 2.589 25 R HA 0.427 4.767 4.340 -0.000 0.000 0.293 25 R C -1.162 174.953 176.300 -0.308 0.000 0.963 25 R CA -0.406 55.583 56.100 -0.184 0.000 0.905 25 R CB 1.029 31.291 30.300 -0.064 0.000 1.144 25 R HN 0.523 nan 8.270 nan 0.000 0.459 26 F N 1.214 121.092 119.950 -0.121 0.000 2.518 26 F HA 0.679 5.206 4.527 -0.000 0.000 0.338 26 F C 0.507 176.112 175.800 -0.324 0.000 1.065 26 F CA -0.798 57.051 58.000 -0.250 0.000 1.012 26 F CB 1.107 39.905 39.000 -0.337 0.000 1.297 26 F HN 0.325 nan 8.300 nan 0.000 0.489 27 R N -0.354 119.942 120.500 -0.341 0.000 2.728 27 R HA 0.646 4.986 4.340 -0.000 0.000 0.274 27 R C -2.409 173.456 176.300 -0.725 0.000 1.030 27 R CA -0.723 55.159 56.100 -0.363 0.000 0.876 27 R CB 1.561 31.783 30.300 -0.130 0.000 1.259 27 R HN 0.519 nan 8.270 nan 0.000 0.468 28 F N -0.346 119.631 119.950 0.046 0.000 2.569 28 F HA 0.551 5.078 4.527 -0.000 0.000 0.312 28 F C 0.441 176.240 175.800 -0.002 0.000 1.109 28 F CA -0.724 57.302 58.000 0.043 0.000 0.919 28 F CB 2.626 41.649 39.000 0.038 0.000 1.211 28 F HN 0.576 nan 8.300 nan 0.000 0.446 29 G N 1.183 110.114 108.800 0.218 0.000 2.368 29 G HA2 0.680 4.640 3.960 -0.000 0.000 0.320 29 G HA3 0.680 4.640 3.960 -0.000 0.000 0.320 29 G C -1.503 173.579 174.900 0.303 0.000 1.158 29 G CA -0.783 44.384 45.100 0.111 0.000 0.912 29 G HN 0.872 nan 8.290 nan 0.000 0.456 30 A N 3.014 125.956 122.820 0.203 0.000 2.330 30 A HA 0.704 5.024 4.320 -0.000 0.000 0.313 30 A C -0.775 177.087 177.584 0.463 0.000 1.124 30 A CA -0.597 51.611 52.037 0.285 0.000 0.774 30 A CB 1.407 20.498 19.000 0.151 0.000 1.198 30 A HN 0.737 nan 8.150 nan 0.000 0.465 31 L N 4.323 125.797 121.223 0.417 0.000 2.280 31 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 31 L C -1.293 175.671 176.870 0.157 0.000 1.023 31 L CA -0.477 54.567 54.840 0.339 0.000 0.819 31 L CB 1.244 43.355 42.059 0.087 0.000 1.212 31 L HN 0.507 nan 8.230 nan 0.000 0.420 32 V N 5.015 125.006 119.914 0.128 0.000 2.864 32 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 32 V C -0.216 175.883 176.094 0.008 0.000 1.073 32 V CA -0.673 61.666 62.300 0.065 0.000 0.956 32 V CB 2.471 34.342 31.823 0.080 0.000 1.023 32 V HN 0.454 nan 8.190 nan 0.000 0.435 33 V N 3.130 123.038 119.914 -0.010 0.000 2.581 33 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 33 V C -0.592 175.473 176.094 -0.050 0.000 1.041 33 V CA -0.583 61.686 62.300 -0.052 0.000 0.907 33 V CB 1.990 33.782 31.823 -0.052 0.000 0.994 33 V HN 0.583 nan 8.190 nan 0.000 0.442 34 V N 3.150 122.997 119.914 -0.111 0.000 2.488 34 V HA 0.822 4.942 4.120 -0.000 0.000 0.293 34 V C 0.270 176.181 176.094 -0.304 0.000 1.027 34 V CA -0.117 62.097 62.300 -0.143 0.000 0.862 34 V CB 1.648 33.379 31.823 -0.154 0.000 1.008 34 V HN 1.049 nan 8.190 nan 0.000 0.428 35 G N 2.404 111.119 108.800 -0.142 0.000 2.612 35 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 35 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 35 G C 0.214 175.232 174.900 0.196 0.000 1.336 35 G CA -0.136 44.893 45.100 -0.119 0.000 0.953 35 G HN 0.582 nan 8.290 nan 0.000 0.482 36 D N -0.048 120.579 120.400 0.379 0.000 2.110 36 D HA -0.040 4.599 4.640 -0.000 0.000 0.202 36 D C 1.039 177.444 176.300 0.176 0.000 0.975 36 D CA 0.275 54.542 54.000 0.444 0.000 0.839 36 D CB 0.334 41.386 40.800 0.420 0.000 0.996 36 D HN 0.544 nan 8.370 nan 0.000 0.464 37 R N -1.365 119.205 120.500 0.117 0.000 2.987 37 R HA -0.051 4.289 4.340 -0.000 0.000 0.485 37 R C 0.217 176.547 176.300 0.049 0.000 0.881 37 R CA 0.241 56.378 56.100 0.062 0.000 1.082 37 R CB -1.333 28.998 30.300 0.052 0.000 1.923 37 R HN 0.134 nan 8.270 nan 0.000 0.450 38 Q N -0.802 119.034 119.800 0.059 0.000 2.140 38 Q HA 0.284 4.624 4.340 -0.000 0.000 0.227 38 Q C 0.952 176.973 176.000 0.036 0.000 0.798 38 Q CA 0.991 56.820 55.803 0.044 0.000 0.987 38 Q CB 2.137 30.904 28.738 0.049 0.000 1.161 38 Q HN 0.467 nan 8.270 nan 0.000 0.480 39 G N 1.436 110.255 108.800 0.032 0.000 2.174 39 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.140 39 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.140 39 G C -0.245 174.657 174.900 0.004 0.000 1.031 39 G CA -0.751 44.358 45.100 0.014 0.000 0.728 39 G HN 0.063 nan 8.290 nan 0.000 0.496 40 R N 0.178 120.682 120.500 0.006 0.000 2.451 40 R HA 0.643 4.983 4.340 -0.000 0.000 0.307 40 R C -0.406 175.808 176.300 -0.143 0.000 0.965 40 R CA -0.579 55.494 56.100 -0.045 0.000 0.865 40 R CB 2.575 32.892 30.300 0.029 0.000 1.174 40 R HN 0.517 nan 8.270 nan 0.000 0.455 41 V N -0.965 118.844 119.914 -0.174 0.000 2.925 41 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 41 V C -0.108 175.847 176.094 -0.232 0.000 1.104 41 V CA -0.939 61.236 62.300 -0.208 0.000 0.954 41 V CB 2.106 33.848 31.823 -0.135 0.000 1.022 41 V HN 0.768 nan 8.190 nan 0.000 0.427 42 G N 2.145 110.790 108.800 -0.257 0.000 2.571 42 G HA2 0.686 4.646 3.960 -0.000 0.000 0.304 42 G HA3 0.686 4.646 3.960 -0.000 0.000 0.304 42 G C -1.954 172.837 174.900 -0.181 0.000 1.314 42 G CA -0.820 44.146 45.100 -0.223 0.000 0.975 42 G HN 0.969 nan 8.290 nan 0.000 0.485 43 L N 2.053 123.165 121.223 -0.185 0.000 2.377 43 L HA 0.790 5.130 4.340 -0.000 0.000 0.270 43 L C 0.218 176.993 176.870 -0.158 0.000 0.991 43 L CA -0.628 54.091 54.840 -0.202 0.000 0.851 43 L CB 1.398 43.255 42.059 -0.336 0.000 1.218 43 L HN 0.677 nan 8.230 nan 0.000 0.420 44 G N 3.611 112.387 108.800 -0.040 0.000 2.544 44 G HA2 0.453 4.413 3.960 -0.000 0.000 0.313 44 G HA3 0.453 4.413 3.960 -0.000 0.000 0.313 44 G C -1.752 173.257 174.900 0.183 0.000 1.316 44 G CA -0.376 44.767 45.100 0.073 0.000 0.944 44 G HN 0.340 nan 8.290 nan 0.000 0.489 45 F N 3.285 123.235 119.950 0.000 0.000 2.361 45 F HA 0.686 5.213 4.527 -0.000 0.000 0.364 45 F C 0.403 176.184 175.800 -0.032 0.000 1.120 45 F CA -1.745 56.272 58.000 0.028 0.000 1.102 45 F CB 1.376 40.443 39.000 0.112 0.000 1.183 45 F HN 0.496 nan 8.300 nan 0.000 0.476 46 G N 5.222 113.906 108.800 -0.194 0.000 2.372 46 G HA2 0.567 4.527 3.960 -0.000 0.000 0.323 46 G HA3 0.567 4.527 3.960 -0.000 0.000 0.323 46 G C -1.374 173.303 174.900 -0.372 0.000 1.152 46 G CA -0.735 44.214 45.100 -0.253 0.000 0.906 46 G HN 0.482 nan 8.290 nan 0.000 0.460 47 K N 0.451 120.642 120.400 -0.348 0.000 2.324 47 K HA 0.857 5.176 4.320 -0.000 0.000 0.253 47 K C -0.213 176.355 176.600 -0.052 0.000 0.932 47 K CA -0.332 55.817 56.287 -0.230 0.000 0.799 47 K CB 2.423 34.733 32.500 -0.317 0.000 1.154 47 K HN 0.886 nan 8.250 nan 0.000 0.425 48 A N 2.504 125.349 122.820 0.042 0.000 2.583 48 A HA 0.458 4.778 4.320 -0.000 0.000 0.292 48 A C -2.469 175.227 177.584 0.187 0.000 1.045 48 A CA -1.148 50.943 52.037 0.089 0.000 0.672 48 A CB 0.411 19.463 19.000 0.087 0.000 1.283 48 A HN 0.433 nan 8.150 nan 0.000 0.419 49 P HA -0.102 nan 4.420 nan 0.000 0.220 49 P C 0.132 177.676 177.300 0.407 0.000 1.142 49 P CA 2.087 65.323 63.100 0.227 0.000 0.801 49 P CB 0.339 32.120 31.700 0.134 0.000 0.764 50 E N -2.978 117.400 120.200 0.297 0.000 2.335 50 E HA 0.180 4.530 4.350 -0.000 0.000 0.280 50 E C 0.794 177.304 176.600 -0.150 0.000 0.918 50 E CA -0.532 55.889 56.400 0.034 0.000 0.765 50 E CB 0.760 30.450 29.700 -0.016 0.000 1.218 50 E HN -0.366 nan 8.360 nan 0.000 0.425 51 V N 4.643 124.227 119.914 -0.550 0.000 2.243 51 V HA -0.296 3.824 4.120 -0.000 0.000 0.258 51 V C -1.089 174.929 176.094 -0.127 0.000 1.073 51 V CA 2.706 64.791 62.300 -0.359 0.000 1.069 51 V CB -1.627 29.958 31.823 -0.396 0.000 0.681 51 V HN 0.695 nan 8.190 nan 0.000 0.457 52 P HA -0.182 nan 4.420 nan 0.000 0.213 52 P C 2.005 179.299 177.300 -0.009 0.000 1.176 52 P CA 1.652 64.724 63.100 -0.047 0.000 0.919 52 P CB -0.180 31.491 31.700 -0.049 0.000 0.791 53 L N -1.140 120.081 121.223 -0.002 0.000 2.010 53 L HA -0.318 4.022 4.340 -0.000 0.000 0.219 53 L C 2.514 179.418 176.870 0.056 0.000 1.077 53 L CA 2.074 56.932 54.840 0.030 0.000 0.773 53 L CB -1.513 40.571 42.059 0.042 0.000 0.892 53 L HN -0.010 nan 8.230 nan 0.000 0.436 54 A N -0.044 122.812 122.820 0.059 0.000 1.852 54 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 54 A C 2.279 179.908 177.584 0.075 0.000 1.215 54 A CA 2.436 54.514 52.037 0.069 0.000 0.641 54 A CB -1.176 17.878 19.000 0.090 0.000 0.838 54 A HN 0.185 nan 8.150 nan 0.000 0.450 55 V N 0.436 120.385 119.914 0.059 0.000 2.232 55 V HA -0.423 3.697 4.120 -0.000 0.000 0.254 55 V C 2.768 178.916 176.094 0.089 0.000 1.058 55 V CA 2.701 65.042 62.300 0.067 0.000 1.048 55 V CB -1.099 30.746 31.823 0.038 0.000 0.668 55 V HN 0.772 nan 8.190 nan 0.000 0.462 56 Q N 0.420 120.263 119.800 0.073 0.000 2.028 56 Q HA -0.319 4.021 4.340 -0.000 0.000 0.213 56 Q C 2.296 178.381 176.000 0.142 0.000 1.017 56 Q CA 2.668 58.521 55.803 0.082 0.000 0.875 56 Q CB -0.531 28.233 28.738 0.044 0.000 0.962 56 Q HN 0.694 nan 8.270 nan 0.000 0.413 57 K N -0.189 120.314 120.400 0.170 0.000 2.144 57 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 57 K C 2.109 178.986 176.600 0.461 0.000 1.047 57 K CA 1.545 58.024 56.287 0.321 0.000 0.927 57 K CB -0.328 32.409 32.500 0.394 0.000 0.716 57 K HN 0.367 nan 8.250 nan 0.000 0.454 58 A N 1.134 124.125 122.820 0.285 0.000 1.883 58 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 58 A C 2.418 180.129 177.584 0.212 0.000 1.186 58 A CA 2.092 54.274 52.037 0.240 0.000 0.624 58 A CB -1.315 17.786 19.000 0.167 0.000 0.822 58 A HN 0.457 nan 8.150 nan 0.000 0.444 59 G N -1.468 107.435 108.800 0.171 0.000 2.511 59 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 59 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 59 G C 1.526 176.514 174.900 0.146 0.000 1.218 59 G CA 1.376 46.557 45.100 0.135 0.000 0.788 59 G HN 0.529 nan 8.290 nan 0.000 0.560 60 Y N 0.978 121.291 120.300 0.021 0.000 2.014 60 Y HA -0.296 4.254 4.550 -0.000 0.000 0.272 60 Y C 2.734 178.588 175.900 -0.078 0.000 1.164 60 Y CA 1.888 59.945 58.100 -0.071 0.000 1.114 60 Y CB -0.953 37.390 38.460 -0.195 0.000 0.961 60 Y HN 0.301 nan 8.280 nan 0.000 0.489 61 Y N -0.249 119.998 120.300 -0.088 0.000 2.241 61 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 61 Y C 2.628 178.435 175.900 -0.156 0.000 1.166 61 Y CA 1.371 59.369 58.100 -0.171 0.000 1.203 61 Y CB -1.154 37.295 38.460 -0.019 0.000 0.977 61 Y HN 0.281 nan 8.280 nan 0.000 0.529 62 A N 0.700 123.551 122.820 0.051 0.000 1.828 62 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 62 A C 2.291 179.811 177.584 -0.106 0.000 1.203 62 A CA 1.860 53.880 52.037 -0.028 0.000 0.614 62 A CB -0.749 18.240 19.000 -0.018 0.000 0.844 62 A HN 0.427 nan 8.150 nan 0.000 0.445 63 R N -0.710 119.729 120.500 -0.102 0.000 2.140 63 R HA -0.221 4.119 4.340 -0.000 0.000 0.250 63 R C 2.331 178.556 176.300 -0.125 0.000 1.150 63 R CA 1.809 57.847 56.100 -0.103 0.000 0.966 63 R CB -0.454 29.856 30.300 0.018 0.000 0.869 63 R HN 0.551 nan 8.270 nan 0.000 0.445 64 R N 1.228 121.611 120.500 -0.195 0.000 2.328 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.207 64 R C -0.273 175.959 176.300 -0.113 0.000 1.056 64 R CA 0.769 56.753 56.100 -0.194 0.000 1.016 64 R CB -0.019 30.073 30.300 -0.346 0.000 0.872 64 R HN 0.080 nan 8.270 nan 0.000 0.471 65 N N 0.059 118.696 118.700 -0.105 0.000 2.607 65 N HA 0.226 4.966 4.740 -0.000 0.000 0.271 65 N C -1.344 174.093 175.510 -0.121 0.000 1.142 65 N CA -0.427 52.570 53.050 -0.088 0.000 0.810 65 N CB 0.805 39.253 38.487 -0.065 0.000 1.306 65 N HN -0.047 nan 8.380 nan 0.000 0.536 66 M N 1.167 120.697 119.600 -0.115 0.000 2.846 66 M HA 0.620 5.099 4.480 -0.000 0.000 0.282 66 M C -1.310 174.929 176.300 -0.103 0.000 1.266 66 M CA -1.264 53.950 55.300 -0.142 0.000 0.766 66 M CB 2.138 34.625 32.600 -0.188 0.000 1.739 66 M HN 0.121 nan 8.290 nan 0.000 0.442 67 V N 0.910 120.763 119.914 -0.102 0.000 3.000 67 V HA 0.272 4.392 4.120 -0.000 0.000 0.300 67 V C -1.579 174.484 176.094 -0.053 0.000 1.251 67 V CA -0.587 61.672 62.300 -0.068 0.000 0.972 67 V CB 2.494 34.275 31.823 -0.070 0.000 1.065 67 V HN 0.889 nan 8.190 nan 0.000 0.431 68 E N 5.288 125.471 120.200 -0.029 0.000 1.858 68 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 68 E C -0.638 175.955 176.600 -0.011 0.000 1.215 68 E CA -0.454 55.938 56.400 -0.013 0.000 0.952 68 E CB 0.988 30.686 29.700 -0.002 0.000 1.058 68 E HN 0.442 nan 8.360 nan 0.000 0.407 69 V N 6.095 126.000 119.914 -0.015 0.000 2.381 69 V HA 0.086 4.206 4.120 -0.000 0.000 0.257 69 V C -1.495 174.602 176.094 0.004 0.000 1.057 69 V CA -1.371 60.922 62.300 -0.011 0.000 1.013 69 V CB -0.022 31.790 31.823 -0.018 0.000 1.069 69 V HN 0.713 nan 8.190 nan 0.000 0.484 70 P HA 0.127 nan 4.420 nan 0.000 0.244 70 P C 0.288 177.602 177.300 0.023 0.000 1.723 70 P CA 0.030 63.141 63.100 0.020 0.000 1.110 70 P CB 0.244 31.961 31.700 0.028 0.000 1.972 71 L N 1.616 122.849 121.223 0.017 0.000 2.444 71 L HA 0.095 4.435 4.340 -0.000 0.000 0.251 71 L C 0.961 177.842 176.870 0.019 0.000 1.247 71 L CA 0.437 55.287 54.840 0.017 0.000 0.825 71 L CB -0.145 41.922 42.059 0.013 0.000 1.129 71 L HN 0.305 nan 8.230 nan 0.000 0.527 72 Q N 0.339 120.149 119.800 0.017 0.000 2.597 72 Q HA 0.091 4.431 4.340 -0.000 0.000 0.227 72 Q C -0.238 175.770 176.000 0.013 0.000 0.803 72 Q CA -0.145 55.668 55.803 0.016 0.000 1.030 72 Q CB 0.876 29.626 28.738 0.020 0.000 1.559 72 Q HN 0.716 nan 8.270 nan 0.000 0.481 73 N N 1.578 120.284 118.700 0.011 0.000 2.900 73 N HA -0.306 4.434 4.740 -0.000 0.000 0.240 73 N C 0.582 176.098 175.510 0.009 0.000 0.953 73 N CA 1.123 54.179 53.050 0.009 0.000 0.950 73 N CB -0.392 38.100 38.487 0.009 0.000 1.102 73 N HN 1.011 nan 8.380 nan 0.000 0.593 74 G N -1.739 107.067 108.800 0.010 0.000 2.205 74 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.180 74 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.180 74 G C -0.070 174.834 174.900 0.007 0.000 1.004 74 G CA 0.800 45.905 45.100 0.008 0.000 0.670 74 G HN 0.662 nan 8.290 nan 0.000 0.496 75 T N -0.599 113.961 114.554 0.010 0.000 2.831 75 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 75 T C 0.100 174.809 174.700 0.015 0.000 1.070 75 T CA -0.313 61.792 62.100 0.010 0.000 1.010 75 T CB 1.615 70.489 68.868 0.010 0.000 1.264 75 T HN 0.491 nan 8.240 nan 0.000 0.532 76 I N 2.804 123.382 120.570 0.014 0.000 2.823 76 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 76 I C -0.969 175.185 176.117 0.062 0.000 1.091 76 I CA -2.345 58.970 61.300 0.025 0.000 1.365 76 I CB 1.993 39.989 38.000 -0.007 0.000 1.427 76 I HN 0.587 nan 8.210 nan 0.000 0.583 77 P HA -0.079 nan 4.420 nan 0.000 0.220 77 P C -0.517 176.946 177.300 0.272 0.000 1.152 77 P CA 1.548 64.754 63.100 0.177 0.000 0.812 77 P CB 0.217 32.037 31.700 0.202 0.000 0.792 78 H N -2.572 116.497 119.070 -0.003 0.000 2.917 78 H HA 0.382 4.938 4.556 -0.000 0.000 0.299 78 H C -1.082 174.245 175.328 -0.002 0.000 1.418 78 H CA -1.074 54.973 56.048 -0.001 0.000 1.138 78 H CB -0.197 29.564 29.762 -0.001 0.000 1.830 78 H HN -0.227 nan 8.280 nan 0.000 0.514 79 E N 1.896 122.084 120.200 -0.019 0.000 2.373 79 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 79 E C 0.348 176.840 176.600 -0.179 0.000 1.032 79 E CA -0.299 56.049 56.400 -0.087 0.000 0.889 79 E CB 0.652 30.343 29.700 -0.014 0.000 0.984 79 E HN 0.623 nan 8.360 nan 0.000 0.425 80 I N -2.466 118.012 120.570 -0.154 0.000 2.722 80 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 80 I C -1.036 175.039 176.117 -0.071 0.000 1.267 80 I CA -1.059 60.158 61.300 -0.138 0.000 1.036 80 I CB 2.292 40.170 38.000 -0.204 0.000 1.281 80 I HN 0.304 nan 8.210 nan 0.000 0.423 81 E N 4.698 124.874 120.200 -0.040 0.000 2.158 81 E HA 0.672 5.022 4.350 -0.000 0.000 0.271 81 E C -1.372 175.225 176.600 -0.005 0.000 0.911 81 E CA -1.004 55.386 56.400 -0.017 0.000 0.767 81 E CB 3.286 32.982 29.700 -0.006 0.000 1.120 81 E HN 0.449 nan 8.360 nan 0.000 0.405 82 V N 3.463 123.381 119.914 0.007 0.000 2.482 82 V HA 0.151 4.271 4.120 -0.000 0.000 0.295 82 V C -0.592 175.541 176.094 0.065 0.000 1.026 82 V CA -0.693 61.626 62.300 0.031 0.000 0.856 82 V CB 1.735 33.569 31.823 0.020 0.000 1.001 82 V HN 0.646 nan 8.190 nan 0.000 0.424 83 E N 4.211 124.456 120.200 0.075 0.000 2.200 83 E HA 0.397 4.747 4.350 -0.000 0.000 0.283 83 E C -1.312 175.385 176.600 0.161 0.000 1.015 83 E CA -0.366 56.085 56.400 0.086 0.000 0.819 83 E CB 1.784 31.509 29.700 0.041 0.000 1.081 83 E HN 0.510 nan 8.360 nan 0.000 0.397 84 F N 3.535 123.482 119.950 -0.005 0.000 2.676 84 F HA 0.405 4.932 4.527 -0.000 0.000 0.371 84 F C 0.432 176.221 175.800 -0.018 0.000 1.141 84 F CA 0.223 58.221 58.000 -0.005 0.000 1.133 84 F CB 0.365 39.371 39.000 0.011 0.000 1.376 84 F HN 0.690 nan 8.300 nan 0.000 0.491 85 G N 3.184 111.751 108.800 -0.390 0.000 2.514 85 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.265 85 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.265 85 G C 0.945 175.753 174.900 -0.153 0.000 1.150 85 G CA 0.170 45.057 45.100 -0.355 0.000 0.959 85 G HN 1.354 nan 8.290 nan 0.000 0.556 86 A N -0.282 122.468 122.820 -0.117 0.000 1.929 86 A HA 0.450 4.770 4.320 -0.000 0.000 0.216 86 A C 1.854 179.426 177.584 -0.020 0.000 1.176 86 A CA 2.284 54.286 52.037 -0.058 0.000 0.628 86 A CB -0.642 18.328 19.000 -0.050 0.000 0.816 86 A HN 1.704 nan 8.150 nan 0.000 0.444 87 S N -0.335 115.370 115.700 0.008 0.000 2.585 87 S HA 0.459 4.928 4.470 -0.000 0.000 0.273 87 S C -0.043 174.596 174.600 0.066 0.000 1.339 87 S CA -0.297 57.935 58.200 0.052 0.000 1.028 87 S CB 1.128 64.391 63.200 0.105 0.000 0.906 87 S HN 0.543 nan 8.310 nan 0.000 0.528 88 K N 0.641 121.073 120.400 0.053 0.000 2.509 88 K HA 0.777 5.096 4.320 -0.000 0.000 0.266 88 K C -1.805 174.816 176.600 0.035 0.000 0.987 88 K CA -0.754 55.561 56.287 0.046 0.000 0.868 88 K CB 1.702 34.217 32.500 0.025 0.000 1.421 88 K HN 0.651 nan 8.250 nan 0.000 0.444 89 I N 2.003 122.587 120.570 0.024 0.000 2.785 89 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 89 I C -1.739 174.375 176.117 -0.005 0.000 1.446 89 I CA -0.843 60.462 61.300 0.008 0.000 1.028 89 I CB 2.021 40.024 38.000 0.005 0.000 1.349 89 I HN 0.390 nan 8.210 nan 0.000 0.438 90 V N 6.341 126.249 119.914 -0.011 0.000 2.667 90 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 90 V C -0.924 175.154 176.094 -0.028 0.000 1.048 90 V CA -0.745 61.544 62.300 -0.019 0.000 0.928 90 V CB 1.699 33.514 31.823 -0.013 0.000 1.004 90 V HN 0.462 nan 8.190 nan 0.000 0.444 91 L N 3.834 125.033 121.223 -0.041 0.000 2.504 91 L HA 0.539 4.878 4.340 -0.000 0.000 0.265 91 L C -0.384 176.456 176.870 -0.051 0.000 0.975 91 L CA -0.318 54.492 54.840 -0.049 0.000 0.864 91 L CB 1.626 43.645 42.059 -0.067 0.000 1.212 91 L HN 0.669 nan 8.230 nan 0.000 0.416 92 K N 5.321 125.702 120.400 -0.032 0.000 2.413 92 K HA 0.539 4.858 4.320 -0.000 0.000 0.257 92 K C -2.563 174.029 176.600 -0.013 0.000 0.946 92 K CA -1.685 54.589 56.287 -0.021 0.000 0.823 92 K CB 2.226 34.719 32.500 -0.012 0.000 1.109 92 K HN 0.229 nan 8.250 nan 0.000 0.427 93 P HA 0.054 nan 4.420 nan 0.000 0.271 93 P C -1.096 176.208 177.300 0.006 0.000 1.226 93 P CA -0.154 62.948 63.100 0.004 0.000 0.765 93 P CB 1.192 32.904 31.700 0.018 0.000 0.835 94 A N 3.832 126.655 122.820 0.004 0.000 2.325 94 A HA 0.676 4.996 4.320 -0.000 0.000 0.333 94 A C 0.295 177.882 177.584 0.006 0.000 1.155 94 A CA -0.745 51.295 52.037 0.004 0.000 0.814 94 A CB 0.839 19.840 19.000 0.002 0.000 1.206 94 A HN 0.614 nan 8.150 nan 0.000 0.482 95 A N 2.489 125.313 122.820 0.006 0.000 2.555 95 A HA 0.473 4.793 4.320 -0.000 0.000 0.233 95 A C -2.212 175.375 177.584 0.005 0.000 1.060 95 A CA -0.535 51.505 52.037 0.006 0.000 0.759 95 A CB -0.890 18.113 19.000 0.005 0.000 0.995 95 A HN 0.607 nan 8.150 nan 0.000 0.506 96 P HA 0.160 nan 4.420 nan 0.000 0.269 96 P C 0.916 178.218 177.300 0.004 0.000 1.205 96 P CA 1.950 65.053 63.100 0.005 0.000 0.780 96 P CB 0.284 31.987 31.700 0.005 0.000 0.858 97 G N 0.937 109.739 108.800 0.004 0.000 2.295 97 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 97 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 97 G C 0.733 175.635 174.900 0.003 0.000 1.055 97 G CA 0.646 45.748 45.100 0.003 0.000 0.922 97 G HN 0.516 nan 8.290 nan 0.000 0.503 98 T N -0.913 113.643 114.554 0.002 0.000 3.044 98 T HA 0.556 4.906 4.350 -0.000 0.000 0.237 98 T C 1.335 176.036 174.700 0.001 0.000 1.001 98 T CA 1.571 63.672 62.100 0.002 0.000 1.160 98 T CB 0.421 69.290 68.868 0.002 0.000 0.889 98 T HN 2.088 nan 8.240 nan 0.000 0.442 99 G N 0.268 109.068 108.800 0.001 0.000 2.362 99 G HA2 0.108 4.068 3.960 -0.000 0.000 0.656 99 G HA3 0.108 4.068 3.960 -0.000 0.000 0.656 99 G C -1.287 173.612 174.900 -0.001 0.000 1.376 99 G CA -0.830 44.270 45.100 0.000 0.000 0.971 99 G HN 0.226 nan 8.290 nan 0.000 0.636 100 V N 2.405 122.318 119.914 -0.002 0.000 2.217 100 V HA 0.313 4.433 4.120 -0.000 0.000 0.264 100 V C 0.993 177.084 176.094 -0.005 0.000 1.107 100 V CA -0.684 61.613 62.300 -0.004 0.000 0.913 100 V CB 0.627 32.447 31.823 -0.005 0.000 1.153 100 V HN 0.834 nan 8.190 nan 0.000 0.469 101 I N 1.849 122.417 120.570 -0.005 0.000 2.293 101 I HA 0.782 4.952 4.170 -0.000 0.000 0.299 101 I C 0.167 176.280 176.117 -0.006 0.000 1.153 101 I CA 0.367 61.664 61.300 -0.004 0.000 1.302 101 I CB -0.358 37.640 38.000 -0.003 0.000 1.460 101 I HN 0.457 nan 8.210 nan 0.000 0.552 102 A N 3.963 126.779 122.820 -0.006 0.000 2.610 102 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 102 A C -0.041 177.539 177.584 -0.006 0.000 1.086 102 A CA -0.280 51.753 52.037 -0.008 0.000 0.677 102 A CB 0.860 19.853 19.000 -0.012 0.000 1.278 102 A HN 0.778 nan 8.150 nan 0.000 0.414 103 G N -0.532 108.265 108.800 -0.006 0.000 2.527 103 G HA2 0.573 4.533 3.960 -0.000 0.000 0.248 103 G HA3 0.573 4.533 3.960 -0.000 0.000 0.248 103 G C 1.231 176.128 174.900 -0.005 0.000 1.231 103 G CA 0.495 45.593 45.100 -0.004 0.000 0.838 103 G HN 2.052 nan 8.290 nan 0.000 0.570 104 A N 1.109 123.927 122.820 -0.003 0.000 1.942 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.227 104 A C 2.543 180.122 177.584 -0.007 0.000 1.445 104 A CA 2.907 54.942 52.037 -0.003 0.000 0.704 104 A CB -1.092 17.908 19.000 0.001 0.000 0.841 104 A HN 0.807 nan 8.150 nan 0.000 0.495 105 V N 1.185 121.093 119.914 -0.010 0.000 2.216 105 V HA -0.167 3.953 4.120 -0.000 0.000 0.242 105 V C 0.151 176.230 176.094 -0.025 0.000 1.042 105 V CA 2.310 64.600 62.300 -0.018 0.000 0.991 105 V CB -1.892 29.920 31.823 -0.018 0.000 0.633 105 V HN 0.526 nan 8.190 nan 0.000 0.449 106 P HA -0.249 nan 4.420 nan 0.000 0.218 106 P C 1.524 178.807 177.300 -0.028 0.000 1.146 106 P CA 1.945 65.027 63.100 -0.030 0.000 0.820 106 P CB -0.050 31.635 31.700 -0.024 0.000 0.778 107 R N 0.574 121.062 120.500 -0.020 0.000 2.089 107 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 107 R C 2.466 178.755 176.300 -0.018 0.000 1.151 107 R CA 1.726 57.817 56.100 -0.016 0.000 0.908 107 R CB -1.338 28.956 30.300 -0.010 0.000 0.813 107 R HN -0.022 nan 8.270 nan 0.000 0.440 108 A N 1.077 123.888 122.820 -0.015 0.000 1.969 108 A HA -0.268 4.052 4.320 -0.000 0.000 0.223 108 A C 2.293 179.862 177.584 -0.026 0.000 1.218 108 A CA 2.294 54.322 52.037 -0.015 0.000 0.667 108 A CB -0.924 18.068 19.000 -0.013 0.000 0.826 108 A HN 0.550 nan 8.150 nan 0.000 0.472 109 I N -0.993 119.554 120.570 -0.038 0.000 2.277 109 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 109 I C 2.296 178.385 176.117 -0.047 0.000 1.094 109 I CA 0.984 62.251 61.300 -0.054 0.000 1.393 109 I CB -0.239 37.718 38.000 -0.073 0.000 1.078 109 I HN 0.295 nan 8.210 nan 0.000 0.417 110 L N 0.293 121.493 121.223 -0.038 0.000 2.275 110 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 110 L C 2.368 179.226 176.870 -0.020 0.000 1.119 110 L CA 1.093 55.914 54.840 -0.031 0.000 0.790 110 L CB -0.544 41.499 42.059 -0.028 0.000 0.919 110 L HN 0.309 nan 8.230 nan 0.000 0.443 111 E N 0.510 120.701 120.200 -0.015 0.000 2.017 111 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 111 E C 2.222 178.820 176.600 -0.002 0.000 0.997 111 E CA 1.192 57.589 56.400 -0.006 0.000 0.804 111 E CB -0.121 29.578 29.700 -0.002 0.000 0.757 111 E HN 0.466 nan 8.360 nan 0.000 0.448 112 L N 0.384 121.603 121.223 -0.006 0.000 2.275 112 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 112 L C 2.539 179.405 176.870 -0.008 0.000 1.119 112 L CA 0.559 55.400 54.840 0.001 0.000 0.790 112 L CB -0.727 41.326 42.059 -0.010 0.000 0.919 112 L HN 0.107 nan 8.230 nan 0.000 0.443 113 A N 0.485 123.292 122.820 -0.022 0.000 1.940 113 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 113 A C 2.087 179.667 177.584 -0.007 0.000 1.176 113 A CA 2.006 54.028 52.037 -0.025 0.000 0.631 113 A CB -0.543 18.438 19.000 -0.031 0.000 0.814 113 A HN 0.578 nan 8.150 nan 0.000 0.446 114 G N -2.709 106.091 108.800 0.000 0.000 2.284 114 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.201 114 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.201 114 G C 0.320 175.223 174.900 0.005 0.000 0.998 114 G CA 0.107 45.212 45.100 0.009 0.000 0.651 114 G HN 1.391 nan 8.290 nan 0.000 0.489 115 V N 0.182 120.096 119.914 -0.000 0.000 2.740 115 V HA 0.627 4.747 4.120 -0.000 0.000 0.303 115 V C 1.161 177.255 176.094 0.000 0.000 1.054 115 V CA 1.096 63.396 62.300 -0.001 0.000 1.106 115 V CB 1.144 32.964 31.823 -0.006 0.000 0.957 115 V HN 0.228 nan 8.190 nan 0.000 0.486 116 T N 0.965 115.520 114.554 0.002 0.000 2.959 116 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 116 T C -0.049 174.652 174.700 0.001 0.000 1.003 116 T CA 0.235 62.337 62.100 0.002 0.000 0.950 116 T CB 0.124 68.994 68.868 0.004 0.000 1.090 116 T HN 0.852 nan 8.240 nan 0.000 0.503 117 D N 1.084 121.485 120.400 0.001 0.000 2.736 117 D HA 0.599 5.239 4.640 -0.000 0.000 0.243 117 D C -1.347 174.952 176.300 -0.001 0.000 1.304 117 D CA -0.314 53.686 54.000 0.000 0.000 0.934 117 D CB 2.586 43.388 40.800 0.003 0.000 1.382 117 D HN 0.114 nan 8.370 nan 0.000 0.571 118 I N 1.263 121.830 120.570 -0.004 0.000 2.753 118 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 118 I C -2.129 173.983 176.117 -0.008 0.000 1.425 118 I CA -0.379 60.917 61.300 -0.007 0.000 1.039 118 I CB 1.937 39.929 38.000 -0.012 0.000 1.349 118 I HN 0.299 nan 8.210 nan 0.000 0.430 119 L N 6.632 127.850 121.223 -0.009 0.000 2.295 119 L HA 0.787 5.127 4.340 -0.000 0.000 0.285 119 L C 0.161 177.023 176.870 -0.013 0.000 1.035 119 L CA -0.234 54.601 54.840 -0.009 0.000 0.806 119 L CB 1.678 43.733 42.059 -0.006 0.000 1.214 119 L HN 0.839 nan 8.230 nan 0.000 0.426 120 T N -0.092 114.456 114.554 -0.011 0.000 2.669 120 T HA 0.818 5.167 4.350 -0.000 0.000 0.283 120 T C -0.988 173.706 174.700 -0.009 0.000 1.019 120 T CA -0.843 61.249 62.100 -0.013 0.000 1.039 120 T CB 2.397 71.256 68.868 -0.015 0.000 1.374 120 T HN 0.362 nan 8.240 nan 0.000 0.523 121 K N 0.236 120.631 120.400 -0.009 0.000 2.707 121 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 121 K C -1.883 174.715 176.600 -0.003 0.000 1.060 121 K CA -0.132 56.152 56.287 -0.005 0.000 0.969 121 K CB 1.086 33.584 32.500 -0.004 0.000 1.379 121 K HN 0.796 nan 8.250 nan 0.000 0.409 122 E N 4.479 124.679 120.200 -0.000 0.000 2.259 122 E HA 0.407 4.757 4.350 -0.000 0.000 0.281 122 E C -0.280 176.323 176.600 0.005 0.000 1.027 122 E CA -0.658 55.744 56.400 0.004 0.000 0.838 122 E CB 1.126 30.829 29.700 0.005 0.000 1.066 122 E HN 0.360 nan 8.360 nan 0.000 0.401 123 L N 1.512 122.741 121.223 0.009 0.000 2.354 123 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 123 L C 0.788 177.664 176.870 0.010 0.000 1.008 123 L CA -0.637 54.207 54.840 0.008 0.000 0.819 123 L CB 1.773 43.836 42.059 0.007 0.000 1.339 123 L HN 0.881 nan 8.230 nan 0.000 0.420 124 G N 1.195 109.998 108.800 0.005 0.000 2.552 124 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 124 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 124 G C -0.026 174.876 174.900 0.003 0.000 1.234 124 G CA 0.044 45.146 45.100 0.003 0.000 0.944 124 G HN 0.754 nan 8.290 nan 0.000 0.568 125 S N -0.112 115.589 115.700 0.002 0.000 2.546 125 S HA 0.275 4.745 4.470 -0.000 0.000 0.290 125 S C 1.489 176.094 174.600 0.010 0.000 1.290 125 S CA 0.745 58.946 58.200 0.002 0.000 1.069 125 S CB 0.337 63.534 63.200 -0.005 0.000 0.846 125 S HN 0.621 nan 8.310 nan 0.000 0.495 126 R N 2.979 123.483 120.500 0.006 0.000 2.356 126 R HA 0.112 4.452 4.340 -0.000 0.000 0.234 126 R C 0.709 177.013 176.300 0.007 0.000 0.929 126 R CA -0.227 55.878 56.100 0.008 0.000 1.084 126 R CB -0.124 30.179 30.300 0.005 0.000 1.105 126 R HN 0.695 nan 8.270 nan 0.000 0.515 127 N N 1.965 120.669 118.700 0.006 0.000 2.292 127 N HA -0.068 4.672 4.740 -0.000 0.000 0.258 127 N C -1.964 173.547 175.510 0.002 0.000 1.261 127 N CA -0.756 52.294 53.050 -0.000 0.000 0.845 127 N CB 1.152 39.636 38.487 -0.006 0.000 1.064 127 N HN -0.144 nan 8.380 nan 0.000 0.471 128 P HA -0.139 nan 4.420 nan 0.000 0.202 128 P C 1.639 178.928 177.300 -0.018 0.000 1.149 128 P CA 1.256 64.344 63.100 -0.019 0.000 0.931 128 P CB 0.106 31.786 31.700 -0.033 0.000 0.762 129 I N -0.750 119.778 120.570 -0.070 0.000 2.203 129 I HA -0.424 3.746 4.170 -0.000 0.000 0.237 129 I C 2.165 178.342 176.117 0.101 0.000 0.993 129 I CA 2.008 63.266 61.300 -0.071 0.000 1.277 129 I CB -1.080 36.783 38.000 -0.228 0.000 0.984 129 I HN 0.067 nan 8.210 nan 0.000 0.402 130 N N 0.490 119.233 118.700 0.071 0.000 2.120 130 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 130 N C 1.808 177.439 175.510 0.202 0.000 1.024 130 N CA 1.383 54.550 53.050 0.195 0.000 0.852 130 N CB -0.168 38.404 38.487 0.141 0.000 1.003 130 N HN 0.325 nan 8.380 nan 0.000 0.424 131 I N 1.445 122.076 120.570 0.101 0.000 2.315 131 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 131 I C 2.313 178.444 176.117 0.024 0.000 1.117 131 I CA 0.391 61.728 61.300 0.062 0.000 1.404 131 I CB -1.441 36.576 38.000 0.028 0.000 1.071 131 I HN -0.019 nan 8.210 nan 0.000 0.419 132 A N 1.005 123.841 122.820 0.027 0.000 1.844 132 A HA -0.275 4.045 4.320 -0.000 0.000 0.214 132 A C 2.148 179.674 177.584 -0.097 0.000 1.217 132 A CA 1.755 53.767 52.037 -0.040 0.000 0.644 132 A CB -1.567 17.408 19.000 -0.042 0.000 0.850 132 A HN 0.354 nan 8.150 nan 0.000 0.456 133 Y N 0.232 120.391 120.300 -0.235 0.000 2.332 133 Y HA -0.217 4.333 4.550 -0.000 0.000 0.283 133 Y C 2.804 178.338 175.900 -0.610 0.000 1.186 133 Y CA 0.964 58.796 58.100 -0.447 0.000 1.266 133 Y CB -0.817 37.277 38.460 -0.610 0.000 0.973 133 Y HN 0.367 nan 8.280 nan 0.000 0.548 134 A N -0.589 122.089 122.820 -0.236 0.000 1.873 134 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 134 A C 2.345 179.854 177.584 -0.125 0.000 1.186 134 A CA 2.078 54.021 52.037 -0.156 0.000 0.616 134 A CB -1.179 17.850 19.000 0.048 0.000 0.823 134 A HN 0.396 nan 8.150 nan 0.000 0.442 135 T N 0.551 115.044 114.554 -0.102 0.000 2.652 135 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 135 T C 2.005 176.634 174.700 -0.119 0.000 1.039 135 T CA 1.816 63.860 62.100 -0.093 0.000 1.153 135 T CB -0.344 68.473 68.868 -0.086 0.000 0.863 135 T HN 0.291 nan 8.240 nan 0.000 0.428 136 M N 1.363 120.864 119.600 -0.165 0.000 2.399 136 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 136 M C 2.298 178.517 176.300 -0.135 0.000 1.067 136 M CA 1.596 56.795 55.300 -0.168 0.000 1.084 136 M CB -1.486 30.974 32.600 -0.234 0.000 1.252 136 M HN 0.139 nan 8.290 nan 0.000 0.454 137 E N 0.108 120.213 120.200 -0.158 0.000 2.253 137 E HA -0.171 4.179 4.350 -0.000 0.000 0.202 137 E C 1.932 178.493 176.600 -0.065 0.000 1.014 137 E CA 1.429 57.767 56.400 -0.102 0.000 0.823 137 E CB -0.261 29.373 29.700 -0.110 0.000 0.736 137 E HN 0.530 nan 8.360 nan 0.000 0.478 138 A N 0.890 123.666 122.820 -0.075 0.000 1.835 138 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 138 A C 2.402 179.948 177.584 -0.063 0.000 1.199 138 A CA 1.340 53.340 52.037 -0.062 0.000 0.615 138 A CB -0.884 18.077 19.000 -0.065 0.000 0.838 138 A HN 0.218 nan 8.150 nan 0.000 0.444 139 L N -1.038 120.145 121.223 -0.066 0.000 1.971 139 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 139 L C 2.692 179.541 176.870 -0.035 0.000 1.072 139 L CA 1.997 56.805 54.840 -0.053 0.000 0.758 139 L CB -0.628 41.396 42.059 -0.059 0.000 0.889 139 L HN 0.421 nan 8.230 nan 0.000 0.433 140 R N 0.160 120.634 120.500 -0.043 0.000 2.438 140 R HA -0.184 4.156 4.340 -0.000 0.000 0.227 140 R C 1.399 177.695 176.300 -0.007 0.000 1.153 140 R CA 1.048 57.131 56.100 -0.028 0.000 1.059 140 R CB 0.011 30.287 30.300 -0.041 0.000 0.831 140 R HN 0.540 nan 8.270 nan 0.000 0.487 141 Q N -0.428 119.370 119.800 -0.002 0.000 2.159 141 Q HA 0.200 4.540 4.340 -0.000 0.000 0.217 141 Q C -0.507 175.531 176.000 0.063 0.000 0.818 141 Q CA -0.340 55.476 55.803 0.022 0.000 1.008 141 Q CB 0.835 29.580 28.738 0.011 0.000 1.148 141 Q HN 0.240 nan 8.270 nan 0.000 0.491 142 L N 1.214 122.481 121.223 0.073 0.000 2.453 142 L HA 0.334 4.674 4.340 -0.000 0.000 0.261 142 L C 0.273 177.284 176.870 0.235 0.000 1.179 142 L CA -0.187 54.782 54.840 0.214 0.000 0.813 142 L CB 0.441 42.577 42.059 0.129 0.000 1.110 142 L HN -0.008 nan 8.230 nan 0.000 0.466 143 R N -0.121 120.568 120.500 0.315 0.000 2.808 143 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 143 R C -0.819 175.405 176.300 -0.127 0.000 0.995 143 R CA -0.759 55.328 56.100 -0.020 0.000 0.917 143 R CB 1.877 32.101 30.300 -0.127 0.000 1.217 143 R HN 0.720 nan 8.270 nan 0.000 0.471 144 T N -3.132 111.369 114.554 -0.088 0.000 2.912 144 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 144 T C 0.924 175.574 174.700 -0.083 0.000 1.030 144 T CA -0.909 61.148 62.100 -0.073 0.000 1.020 144 T CB 2.372 71.223 68.868 -0.028 0.000 1.056 144 T HN 0.600 nan 8.240 nan 0.000 0.480 145 K N 0.689 121.047 120.400 -0.071 0.000 2.218 145 K HA -0.133 4.186 4.320 -0.000 0.000 0.205 145 K C 2.011 178.586 176.600 -0.042 0.000 1.046 145 K CA 1.450 57.702 56.287 -0.059 0.000 0.933 145 K CB -0.677 31.798 32.500 -0.042 0.000 0.728 145 K HN 0.721 nan 8.250 nan 0.000 0.454 146 A N 2.366 125.166 122.820 -0.033 0.000 1.819 146 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 146 A C 1.466 179.036 177.584 -0.023 0.000 1.226 146 A CA 1.780 53.803 52.037 -0.023 0.000 0.608 146 A CB -0.942 18.048 19.000 -0.016 0.000 0.877 146 A HN 0.614 nan 8.150 nan 0.000 0.452 147 D N -0.153 120.234 120.400 -0.022 0.000 2.411 147 D HA -0.048 4.592 4.640 -0.000 0.000 0.226 147 D C 1.263 177.548 176.300 -0.025 0.000 0.988 147 D CA 0.960 54.949 54.000 -0.018 0.000 0.938 147 D CB -0.518 40.274 40.800 -0.013 0.000 0.883 147 D HN 0.175 nan 8.370 nan 0.000 0.525 148 V N 1.030 120.922 119.914 -0.037 0.000 2.326 148 V HA -0.141 3.978 4.120 -0.000 0.000 0.238 148 V C 2.427 178.504 176.094 -0.028 0.000 1.038 148 V CA 1.632 63.906 62.300 -0.043 0.000 1.032 148 V CB -0.350 31.433 31.823 -0.066 0.000 0.675 148 V HN 0.319 nan 8.190 nan 0.000 0.467 149 E N 0.820 121.005 120.200 -0.026 0.000 2.358 149 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 149 E C 2.148 178.740 176.600 -0.013 0.000 1.010 149 E CA 0.667 57.057 56.400 -0.018 0.000 0.856 149 E CB -0.395 29.294 29.700 -0.017 0.000 0.795 149 E HN 0.484 nan 8.360 nan 0.000 0.504 150 R N 1.433 121.925 120.500 -0.014 0.000 2.200 150 R HA -0.106 4.233 4.340 -0.000 0.000 0.234 150 R C 1.842 178.137 176.300 -0.007 0.000 1.127 150 R CA 1.020 57.114 56.100 -0.010 0.000 0.989 150 R CB -0.115 30.180 30.300 -0.009 0.000 0.869 150 R HN 0.305 nan 8.270 nan 0.000 0.459 151 L N -0.526 120.692 121.223 -0.008 0.000 2.298 151 L HA 0.115 4.455 4.340 -0.000 0.000 0.209 151 L C 1.327 178.194 176.870 -0.005 0.000 1.084 151 L CA 0.441 55.278 54.840 -0.006 0.000 0.816 151 L CB -0.036 42.020 42.059 -0.006 0.000 0.967 151 L HN 0.003 nan 8.230 nan 0.000 0.460 152 R N 0.319 120.814 120.500 -0.007 0.000 3.541 152 R HA 0.093 4.433 4.340 -0.000 0.000 0.277 152 R C 1.099 177.396 176.300 -0.005 0.000 1.539 152 R CA -0.339 55.758 56.100 -0.006 0.000 1.338 152 R CB 0.128 30.423 30.300 -0.007 0.000 1.343 152 R HN 0.116 nan 8.270 nan 0.000 0.623 153 K N 0.900 121.298 120.400 -0.004 0.000 1.964 153 K HA -0.058 4.262 4.320 -0.000 0.000 0.218 153 K C 1.172 177.770 176.600 -0.003 0.000 1.043 153 K CA 1.583 57.868 56.287 -0.004 0.000 0.966 153 K CB -0.624 31.874 32.500 -0.003 0.000 0.739 153 K HN 0.510 nan 8.250 nan 0.000 0.443 154 G N 1.488 110.287 108.800 -0.002 0.000 2.385 154 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.294 154 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.294 154 G C -0.018 174.881 174.900 -0.001 0.000 1.070 154 G CA 1.332 46.431 45.100 -0.001 0.000 1.172 154 G HN 0.717 nan 8.290 nan 0.000 0.516 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440