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 2x9t_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 0.000 176.140 176.300 -0.267 0.000 2.045 5 D CA 0.000 53.886 54.000 -0.191 0.000 0.868 5 D CB 0.000 40.714 40.800 -0.143 0.000 0.688 6 F N 0.719 120.678 119.950 0.016 0.000 2.410 6 F HA 0.425 4.952 4.527 -0.000 0.000 0.324 6 F C 2.170 177.980 175.800 0.018 0.000 1.093 6 F CA -0.871 57.139 58.000 0.016 0.000 1.028 6 F CB 0.547 39.557 39.000 0.018 0.000 1.309 6 F HN -0.087 nan 8.300 nan 0.000 0.499 7 E N 0.406 120.744 120.200 0.230 0.000 2.012 7 E HA -0.223 4.126 4.350 -0.000 0.000 0.211 7 E C -0.190 176.480 176.600 0.117 0.000 1.029 7 E CA 2.103 58.581 56.400 0.130 0.000 0.867 7 E CB -0.199 29.563 29.700 0.103 0.000 0.790 7 E HN 0.538 nan 8.360 nan 0.000 0.482 8 E N -0.679 119.587 120.200 0.110 0.000 5.797 8 E HA -0.174 4.176 4.350 -0.000 0.000 0.179 8 E C -1.241 175.399 176.600 0.067 0.000 1.242 8 E CA 0.128 56.580 56.400 0.088 0.000 1.321 8 E CB -0.756 29.005 29.700 0.102 0.000 0.988 8 E HN 0.044 nan 8.360 nan 0.000 0.340 9 K N 3.949 124.382 120.400 0.056 0.000 2.240 9 K HA 0.372 4.692 4.320 -0.000 0.000 0.271 9 K C 0.121 176.751 176.600 0.050 0.000 1.018 9 K CA -0.540 55.775 56.287 0.047 0.000 0.874 9 K CB 0.891 33.413 32.500 0.038 0.000 1.098 9 K HN 0.409 nan 8.250 nan 0.000 0.458 10 M N 7.529 127.159 119.600 0.050 0.000 2.497 10 M HA 0.129 4.609 4.480 -0.000 0.000 0.336 10 M C 0.008 176.337 176.300 0.050 0.000 1.378 10 M CA -0.168 55.166 55.300 0.057 0.000 1.375 10 M CB 0.085 32.718 32.600 0.055 0.000 1.337 10 M HN 0.725 nan 8.290 nan 0.000 0.461 11 I N 3.543 124.142 120.570 0.048 0.000 2.170 11 I HA -0.162 4.007 4.170 -0.000 0.000 0.208 11 I C 0.818 176.957 176.117 0.036 0.000 1.047 11 I CA 0.574 61.892 61.300 0.031 0.000 1.354 11 I CB -0.301 37.707 38.000 0.013 0.000 1.139 11 I HN 0.539 nan 8.210 nan 0.000 0.397 12 L N 0.350 121.594 121.223 0.035 0.000 2.330 12 L HA 0.640 4.979 4.340 -0.000 0.000 0.271 12 L C -0.721 176.203 176.870 0.090 0.000 1.013 12 L CA -0.522 54.344 54.840 0.044 0.000 0.816 12 L CB 1.369 43.433 42.059 0.009 0.000 1.287 12 L HN 0.220 nan 8.230 nan 0.000 0.435 13 I N 2.214 122.844 120.570 0.100 0.000 2.582 13 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 13 I C -0.490 175.711 176.117 0.139 0.000 1.066 13 I CA -0.637 60.754 61.300 0.151 0.000 1.053 13 I CB 2.337 40.428 38.000 0.152 0.000 1.241 13 I HN 0.804 nan 8.210 nan 0.000 0.421 14 R N 4.764 125.363 120.500 0.165 0.000 2.533 14 R HA 0.473 4.813 4.340 -0.000 0.000 0.288 14 R C -0.916 175.403 176.300 0.031 0.000 1.039 14 R CA -0.919 55.237 56.100 0.095 0.000 0.909 14 R CB 1.618 31.960 30.300 0.070 0.000 1.195 14 R HN 0.558 nan 8.270 nan 0.000 0.438 15 R N 3.301 123.739 120.500 -0.102 0.000 2.893 15 R HA 0.058 4.398 4.340 -0.000 0.000 0.243 15 R C -0.057 176.142 176.300 -0.168 0.000 1.481 15 R CA 0.144 55.992 56.100 -0.421 0.000 1.250 15 R CB 0.251 30.220 30.300 -0.552 0.000 1.213 15 R HN 0.874 nan 8.270 nan 0.000 0.609 16 T N 0.216 114.711 114.554 -0.099 0.000 2.753 16 T HA 0.662 5.012 4.350 -0.000 0.000 0.309 16 T C 0.133 174.812 174.700 -0.034 0.000 1.043 16 T CA -0.092 61.990 62.100 -0.031 0.000 0.964 16 T CB 1.298 70.169 68.868 0.005 0.000 1.206 16 T HN 0.568 nan 8.240 nan 0.000 0.528 17 A N 0.377 123.150 122.820 -0.078 0.000 2.549 17 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 17 A C -0.924 176.557 177.584 -0.171 0.000 1.034 17 A CA -1.192 50.730 52.037 -0.192 0.000 0.655 17 A CB 0.910 19.621 19.000 -0.480 0.000 1.299 17 A HN 1.241 nan 8.150 nan 0.000 0.427 18 R N 0.631 121.014 120.500 -0.194 0.000 2.837 18 R HA 0.862 5.202 4.340 -0.000 0.000 0.271 18 R C -0.704 175.500 176.300 -0.159 0.000 0.993 18 R CA -0.971 55.049 56.100 -0.134 0.000 0.931 18 R CB 1.034 31.288 30.300 -0.076 0.000 1.206 18 R HN 0.537 nan 8.270 nan 0.000 0.474 19 M N 0.971 120.503 119.600 -0.114 0.000 2.245 19 M HA 0.414 4.894 4.480 -0.000 0.000 0.292 19 M C -0.246 176.011 176.300 -0.072 0.000 1.176 19 M CA -0.058 55.180 55.300 -0.104 0.000 1.035 19 M CB 0.922 33.474 32.600 -0.080 0.000 1.440 19 M HN 0.707 nan 8.290 nan 0.000 0.494 20 Q N -0.110 119.655 119.800 -0.058 0.000 2.898 20 Q HA 0.322 4.662 4.340 -0.000 0.000 0.228 20 Q C -1.573 174.409 176.000 -0.030 0.000 1.012 20 Q CA -0.238 55.543 55.803 -0.037 0.000 0.972 20 Q CB 1.096 29.815 28.738 -0.031 0.000 2.038 20 Q HN 0.922 nan 8.270 nan 0.000 0.497 21 A N 0.955 123.763 122.820 -0.020 0.000 2.664 21 A HA 0.304 4.624 4.320 -0.000 0.000 0.228 21 A C 1.213 178.790 177.584 -0.011 0.000 1.091 21 A CA 1.825 53.853 52.037 -0.014 0.000 0.793 21 A CB -0.657 18.338 19.000 -0.008 0.000 1.003 21 A HN 1.947 nan 8.150 nan 0.000 0.510 22 G N -0.343 108.453 108.800 -0.007 0.000 2.341 22 G HA2 0.326 4.286 3.960 -0.000 0.000 0.292 22 G HA3 0.326 4.286 3.960 -0.000 0.000 0.292 22 G C 1.553 176.453 174.900 0.000 0.000 1.021 22 G CA 1.335 46.434 45.100 -0.001 0.000 0.905 22 G HN 3.225 nan 8.290 nan 0.000 0.508 23 G N -1.541 107.252 108.800 -0.012 0.000 2.381 23 G HA2 0.448 4.408 3.960 -0.000 0.000 0.672 23 G HA3 0.448 4.408 3.960 -0.000 0.000 0.672 23 G C -0.345 174.522 174.900 -0.055 0.000 1.324 23 G CA 0.072 45.163 45.100 -0.015 0.000 0.975 23 G HN 1.594 nan 8.290 nan 0.000 0.593 24 R N -0.384 120.058 120.500 -0.097 0.000 2.346 24 R HA 0.793 5.133 4.340 -0.000 0.000 0.311 24 R C -0.211 175.909 176.300 -0.301 0.000 0.983 24 R CA -0.941 55.010 56.100 -0.249 0.000 0.880 24 R CB 1.896 31.954 30.300 -0.403 0.000 1.100 24 R HN 0.561 nan 8.270 nan 0.000 0.453 25 R N 3.344 123.686 120.500 -0.263 0.000 2.265 25 R HA 0.280 4.620 4.340 -0.000 0.000 0.328 25 R C -0.712 175.482 176.300 -0.177 0.000 0.969 25 R CA -0.462 55.579 56.100 -0.098 0.000 0.832 25 R CB 0.598 30.892 30.300 -0.011 0.000 1.139 25 R HN 0.528 nan 8.270 nan 0.000 0.457 26 F N 2.271 122.208 119.950 -0.022 0.000 2.075 26 F HA 0.516 5.042 4.527 -0.000 0.000 0.252 26 F C 0.814 176.593 175.800 -0.035 0.000 1.007 26 F CA -0.246 57.710 58.000 -0.072 0.000 1.170 26 F CB 0.226 39.130 39.000 -0.161 0.000 1.844 26 F HN 0.365 nan 8.300 nan 0.000 0.548 27 R N -0.861 119.732 120.500 0.155 0.000 3.854 27 R HA 0.246 4.586 4.340 -0.000 0.000 0.268 27 R C -2.538 173.780 176.300 0.031 0.000 0.968 27 R CA -0.666 55.542 56.100 0.180 0.000 0.976 27 R CB 0.095 30.469 30.300 0.124 0.000 1.286 27 R HN 0.380 nan 8.270 nan 0.000 0.567 28 F N 0.201 120.196 119.950 0.074 0.000 2.538 28 F HA 0.756 5.283 4.527 -0.000 0.000 0.325 28 F C 0.829 176.659 175.800 0.049 0.000 1.066 28 F CA -0.426 57.615 58.000 0.068 0.000 0.946 28 F CB 2.482 41.510 39.000 0.047 0.000 1.199 28 F HN 0.577 nan 8.300 nan 0.000 0.473 29 G N 0.246 109.208 108.800 0.271 0.000 2.566 29 G HA2 0.706 4.666 3.960 -0.000 0.000 0.311 29 G HA3 0.706 4.666 3.960 -0.000 0.000 0.311 29 G C -1.932 173.155 174.900 0.313 0.000 1.322 29 G CA -0.935 44.294 45.100 0.215 0.000 0.969 29 G HN 0.860 nan 8.290 nan 0.000 0.490 30 A N 2.587 125.547 122.820 0.233 0.000 2.356 30 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 30 A C -1.007 176.847 177.584 0.450 0.000 1.075 30 A CA -0.634 51.570 52.037 0.278 0.000 0.746 30 A CB 1.703 20.793 19.000 0.151 0.000 1.221 30 A HN 0.921 nan 8.150 nan 0.000 0.443 31 L N 4.512 125.970 121.223 0.392 0.000 2.316 31 L HA 0.717 5.057 4.340 -0.000 0.000 0.280 31 L C -1.496 175.476 176.870 0.170 0.000 1.006 31 L CA -0.263 54.779 54.840 0.337 0.000 0.836 31 L CB 0.931 43.019 42.059 0.048 0.000 1.221 31 L HN 0.454 nan 8.230 nan 0.000 0.418 32 V N 5.460 125.475 119.914 0.168 0.000 2.680 32 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 32 V C 0.019 176.164 176.094 0.085 0.000 1.052 32 V CA -0.637 61.729 62.300 0.111 0.000 0.908 32 V CB 2.495 34.385 31.823 0.112 0.000 1.001 32 V HN 0.553 nan 8.190 nan 0.000 0.431 33 V N 3.582 123.530 119.914 0.056 0.000 2.850 33 V HA 0.796 4.916 4.120 -0.000 0.000 0.315 33 V C -0.459 175.649 176.094 0.024 0.000 1.064 33 V CA -0.678 61.641 62.300 0.032 0.000 0.979 33 V CB 2.066 33.902 31.823 0.022 0.000 1.039 33 V HN 0.637 nan 8.190 nan 0.000 0.452 34 V N 1.148 121.057 119.914 -0.010 0.000 2.882 34 V HA 0.906 5.025 4.120 -0.000 0.000 0.295 34 V C -0.286 175.768 176.094 -0.067 0.000 1.273 34 V CA 0.692 62.983 62.300 -0.014 0.000 0.949 34 V CB 1.786 33.587 31.823 -0.035 0.000 1.071 34 V HN 1.254 nan 8.190 nan 0.000 0.432 35 G N 3.620 112.449 108.800 0.048 0.000 2.645 35 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 35 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 35 G C -0.750 174.327 174.900 0.295 0.000 1.415 35 G CA 0.247 45.404 45.100 0.094 0.000 0.785 35 G HN 0.879 nan 8.290 nan 0.000 0.483 36 D N -2.173 118.409 120.400 0.304 0.000 2.441 36 D HA 0.139 4.779 4.640 -0.000 0.000 0.210 36 D C 1.004 177.371 176.300 0.112 0.000 1.102 36 D CA -0.358 53.779 54.000 0.229 0.000 0.840 36 D CB 0.302 41.243 40.800 0.236 0.000 0.990 36 D HN 0.542 nan 8.370 nan 0.000 0.505 37 R N -0.753 119.804 120.500 0.095 0.000 3.762 37 R HA -0.122 4.218 4.340 -0.000 0.000 0.328 37 R C -0.665 175.665 176.300 0.050 0.000 1.164 37 R CA 0.472 56.607 56.100 0.058 0.000 0.861 37 R CB -2.026 28.301 30.300 0.046 0.000 1.408 37 R HN 0.185 nan 8.270 nan 0.000 0.502 38 Q N -0.501 119.335 119.800 0.061 0.000 3.180 38 Q HA 0.232 4.572 4.340 -0.000 0.000 0.317 38 Q C 0.848 176.880 176.000 0.052 0.000 0.824 38 Q CA 0.622 56.455 55.803 0.050 0.000 0.926 38 Q CB 1.251 30.018 28.738 0.048 0.000 1.487 38 Q HN 0.475 nan 8.270 nan 0.000 0.389 39 G N 1.519 110.343 108.800 0.041 0.000 2.228 39 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.270 39 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.270 39 G C 0.313 175.233 174.900 0.033 0.000 0.976 39 G CA 0.344 45.464 45.100 0.033 0.000 0.636 39 G HN 0.328 nan 8.290 nan 0.000 0.542 40 R N -0.097 120.435 120.500 0.053 0.000 2.255 40 R HA 0.592 4.932 4.340 -0.000 0.000 0.326 40 R C -0.758 175.539 176.300 -0.004 0.000 0.986 40 R CA -0.434 55.689 56.100 0.039 0.000 0.847 40 R CB 2.210 32.577 30.300 0.112 0.000 1.111 40 R HN 0.171 nan 8.270 nan 0.000 0.452 41 V N 0.898 120.779 119.914 -0.055 0.000 2.808 41 V HA 0.680 4.800 4.120 -0.000 0.000 0.308 41 V C 0.056 176.079 176.094 -0.118 0.000 1.099 41 V CA -1.031 61.222 62.300 -0.078 0.000 0.920 41 V CB 2.288 34.088 31.823 -0.038 0.000 1.014 41 V HN 0.946 nan 8.190 nan 0.000 0.425 42 G N 2.439 111.153 108.800 -0.143 0.000 2.591 42 G HA2 0.698 4.658 3.960 -0.000 0.000 0.306 42 G HA3 0.698 4.658 3.960 -0.000 0.000 0.306 42 G C -2.024 172.837 174.900 -0.066 0.000 1.334 42 G CA -0.664 44.357 45.100 -0.131 0.000 0.981 42 G HN 0.667 nan 8.290 nan 0.000 0.491 43 L N 2.021 123.224 121.223 -0.033 0.000 2.376 43 L HA 0.884 5.224 4.340 -0.000 0.000 0.275 43 L C 0.065 176.976 176.870 0.068 0.000 0.987 43 L CA -0.585 54.272 54.840 0.028 0.000 0.828 43 L CB 1.687 43.773 42.059 0.046 0.000 1.249 43 L HN 0.753 nan 8.230 nan 0.000 0.409 44 G N 3.604 112.477 108.800 0.121 0.000 2.638 44 G HA2 0.574 4.534 3.960 -0.000 0.000 0.302 44 G HA3 0.574 4.534 3.960 -0.000 0.000 0.302 44 G C -2.162 172.884 174.900 0.244 0.000 1.365 44 G CA -0.429 44.771 45.100 0.167 0.000 0.987 44 G HN 0.451 nan 8.290 nan 0.000 0.495 45 F N 1.617 121.577 119.950 0.016 0.000 2.520 45 F HA 0.847 5.374 4.527 -0.000 0.000 0.322 45 F C 0.058 175.786 175.800 -0.120 0.000 1.103 45 F CA -1.024 56.974 58.000 -0.003 0.000 0.926 45 F CB 2.328 41.352 39.000 0.040 0.000 1.154 45 F HN 0.774 nan 8.300 nan 0.000 0.453 46 G N 4.042 112.437 108.800 -0.674 0.000 2.718 46 G HA2 0.597 4.557 3.960 -0.000 0.000 0.295 46 G HA3 0.597 4.557 3.960 -0.000 0.000 0.295 46 G C -2.116 172.468 174.900 -0.526 0.000 1.421 46 G CA -1.028 43.706 45.100 -0.611 0.000 0.902 46 G HN 0.540 nan 8.290 nan 0.000 0.501 47 K N -0.462 119.729 120.400 -0.348 0.000 2.328 47 K HA 0.939 5.259 4.320 -0.000 0.000 0.246 47 K C -0.211 176.379 176.600 -0.017 0.000 0.955 47 K CA -0.346 55.846 56.287 -0.158 0.000 0.817 47 K CB 2.463 34.872 32.500 -0.151 0.000 1.208 47 K HN 1.099 nan 8.250 nan 0.000 0.432 48 A N 1.233 124.086 122.820 0.054 0.000 2.586 48 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 48 A C -2.500 175.164 177.584 0.133 0.000 1.062 48 A CA -1.138 50.940 52.037 0.068 0.000 0.666 48 A CB 0.733 19.752 19.000 0.032 0.000 1.281 48 A HN 0.475 nan 8.150 nan 0.000 0.421 49 P HA 0.039 nan 4.420 nan 0.000 0.228 49 P C 0.027 177.393 177.300 0.109 0.000 1.151 49 P CA 1.463 64.663 63.100 0.168 0.000 0.770 49 P CB 0.403 32.165 31.700 0.103 0.000 0.786 50 E N -2.046 118.117 120.200 -0.061 0.000 2.293 50 E HA 0.205 4.555 4.350 -0.000 0.000 0.270 50 E C 0.827 177.203 176.600 -0.373 0.000 0.879 50 E CA -0.628 55.577 56.400 -0.325 0.000 0.756 50 E CB 1.130 30.711 29.700 -0.198 0.000 1.208 50 E HN -0.375 nan 8.360 nan 0.000 0.428 51 V N 5.007 124.530 119.914 -0.651 0.000 2.220 51 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 51 V C -1.177 174.825 176.094 -0.153 0.000 1.056 51 V CA 2.416 64.497 62.300 -0.365 0.000 1.016 51 V CB -1.460 30.157 31.823 -0.343 0.000 0.639 51 V HN 0.697 nan 8.190 nan 0.000 0.446 52 P HA -0.185 nan 4.420 nan 0.000 0.214 52 P C 1.977 179.245 177.300 -0.053 0.000 1.169 52 P CA 1.616 64.670 63.100 -0.077 0.000 0.908 52 P CB -0.167 31.485 31.700 -0.081 0.000 0.791 53 L N -1.492 119.691 121.223 -0.067 0.000 2.129 53 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 53 L C 2.439 179.302 176.870 -0.012 0.000 1.087 53 L CA 1.691 56.505 54.840 -0.043 0.000 0.757 53 L CB -1.109 40.923 42.059 -0.046 0.000 0.896 53 L HN -0.018 nan 8.230 nan 0.000 0.434 54 A N -0.447 122.366 122.820 -0.011 0.000 1.872 54 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 54 A C 2.295 179.906 177.584 0.046 0.000 1.187 54 A CA 1.507 53.557 52.037 0.022 0.000 0.614 54 A CB -0.736 18.288 19.000 0.040 0.000 0.826 54 A HN 0.167 nan 8.150 nan 0.000 0.442 55 V N 0.365 120.303 119.914 0.039 0.000 2.407 55 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 55 V C 2.686 178.825 176.094 0.075 0.000 1.055 55 V CA 2.140 64.477 62.300 0.062 0.000 1.049 55 V CB -0.913 30.936 31.823 0.043 0.000 0.662 55 V HN 0.664 nan 8.190 nan 0.000 0.455 56 Q N 0.918 120.746 119.800 0.047 0.000 1.985 56 Q HA -0.292 4.047 4.340 -0.000 0.000 0.207 56 Q C 2.378 178.441 176.000 0.104 0.000 0.996 56 Q CA 2.344 58.172 55.803 0.043 0.000 0.851 56 Q CB -0.202 28.528 28.738 -0.014 0.000 0.921 56 Q HN 0.649 nan 8.270 nan 0.000 0.418 57 K N 0.088 120.566 120.400 0.130 0.000 2.113 57 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 57 K C 2.170 179.037 176.600 0.445 0.000 1.047 57 K CA 1.187 57.652 56.287 0.297 0.000 0.928 57 K CB -0.345 32.391 32.500 0.394 0.000 0.716 57 K HN 0.288 nan 8.250 nan 0.000 0.446 58 A N 1.578 124.568 122.820 0.285 0.000 1.869 58 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 58 A C 2.505 180.233 177.584 0.241 0.000 1.203 58 A CA 2.364 54.548 52.037 0.245 0.000 0.638 58 A CB -1.561 17.537 19.000 0.164 0.000 0.831 58 A HN 0.472 nan 8.150 nan 0.000 0.450 59 G N -2.378 106.534 108.800 0.186 0.000 2.404 59 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 59 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 59 G C 1.525 176.519 174.900 0.157 0.000 1.174 59 G CA 1.201 46.389 45.100 0.147 0.000 0.780 59 G HN 0.573 nan 8.290 nan 0.000 0.537 60 Y N 0.508 120.818 120.300 0.017 0.000 2.283 60 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 60 Y C 2.219 178.028 175.900 -0.152 0.000 1.176 60 Y CA 1.272 59.316 58.100 -0.094 0.000 1.229 60 Y CB -0.177 38.173 38.460 -0.182 0.000 0.975 60 Y HN 0.319 nan 8.280 nan 0.000 0.537 61 Y N -1.634 118.649 120.300 -0.028 0.000 2.343 61 Y HA 0.160 4.710 4.550 -0.000 0.000 0.294 61 Y C 2.549 178.398 175.900 -0.086 0.000 1.122 61 Y CA 0.770 58.806 58.100 -0.106 0.000 1.173 61 Y CB -1.046 37.403 38.460 -0.018 0.000 1.077 61 Y HN 0.067 nan 8.280 nan 0.000 0.542 62 A N 1.058 123.957 122.820 0.132 0.000 1.869 62 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 62 A C 2.217 179.760 177.584 -0.068 0.000 1.203 62 A CA 2.524 54.580 52.037 0.033 0.000 0.638 62 A CB -0.808 18.210 19.000 0.031 0.000 0.831 62 A HN 0.449 nan 8.150 nan 0.000 0.450 63 R N -1.173 119.270 120.500 -0.096 0.000 2.105 63 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 63 R C 2.286 178.506 176.300 -0.135 0.000 1.135 63 R CA 1.461 57.462 56.100 -0.166 0.000 0.967 63 R CB -0.312 29.942 30.300 -0.076 0.000 0.861 63 R HN 0.494 nan 8.270 nan 0.000 0.442 64 R N 1.191 121.614 120.500 -0.128 0.000 2.346 64 R HA -0.033 4.307 4.340 -0.000 0.000 0.199 64 R C -0.530 175.718 176.300 -0.086 0.000 1.015 64 R CA 0.352 56.374 56.100 -0.129 0.000 1.058 64 R CB -0.148 30.028 30.300 -0.208 0.000 0.921 64 R HN 0.056 nan 8.270 nan 0.000 0.475 65 N N -0.017 118.633 118.700 -0.084 0.000 2.664 65 N HA 0.193 4.933 4.740 -0.000 0.000 0.268 65 N C -1.350 174.101 175.510 -0.098 0.000 1.222 65 N CA -0.378 52.626 53.050 -0.076 0.000 0.805 65 N CB 0.832 39.286 38.487 -0.054 0.000 1.399 65 N HN -0.083 nan 8.380 nan 0.000 0.547 66 M N 1.304 120.845 119.600 -0.099 0.000 2.744 66 M HA 0.632 5.112 4.480 -0.000 0.000 0.283 66 M C -1.309 174.946 176.300 -0.075 0.000 1.275 66 M CA -1.222 54.014 55.300 -0.107 0.000 0.796 66 M CB 2.209 34.720 32.600 -0.149 0.000 1.739 66 M HN 0.171 nan 8.290 nan 0.000 0.454 67 V N 1.013 120.889 119.914 -0.064 0.000 3.120 67 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 67 V C -1.900 174.179 176.094 -0.025 0.000 1.238 67 V CA -0.585 61.690 62.300 -0.042 0.000 1.008 67 V CB 2.610 34.407 31.823 -0.043 0.000 1.064 67 V HN 0.883 nan 8.190 nan 0.000 0.434 68 E N 4.079 124.272 120.200 -0.011 0.000 2.105 68 E HA 0.473 4.823 4.350 -0.000 0.000 0.285 68 E C -0.826 175.777 176.600 0.005 0.000 1.055 68 E CA -0.357 56.044 56.400 0.002 0.000 0.843 68 E CB 1.411 31.116 29.700 0.007 0.000 1.067 68 E HN 0.370 nan 8.360 nan 0.000 0.398 69 V N 6.630 126.549 119.914 0.008 0.000 2.299 69 V HA 0.194 4.314 4.120 -0.000 0.000 0.255 69 V C -1.750 174.355 176.094 0.018 0.000 1.100 69 V CA -1.585 60.721 62.300 0.010 0.000 0.938 69 V CB 0.454 32.282 31.823 0.007 0.000 1.139 69 V HN 0.759 nan 8.190 nan 0.000 0.490 70 P HA 0.059 nan 4.420 nan 0.000 0.245 70 P C 0.331 177.648 177.300 0.029 0.000 1.670 70 P CA 0.132 63.248 63.100 0.028 0.000 1.146 70 P CB 0.122 31.844 31.700 0.036 0.000 1.954 71 L N 1.516 122.753 121.223 0.023 0.000 2.435 71 L HA 0.073 4.413 4.340 -0.000 0.000 0.258 71 L C 0.949 177.832 176.870 0.023 0.000 1.257 71 L CA 0.466 55.319 54.840 0.021 0.000 0.823 71 L CB -0.271 41.800 42.059 0.019 0.000 1.111 71 L HN 0.270 nan 8.230 nan 0.000 0.543 72 Q N 0.133 119.945 119.800 0.020 0.000 2.942 72 Q HA 0.140 4.480 4.340 -0.000 0.000 0.207 72 Q C -0.610 175.400 176.000 0.017 0.000 0.819 72 Q CA -0.248 55.566 55.803 0.020 0.000 1.231 72 Q CB 0.683 29.436 28.738 0.024 0.000 1.639 72 Q HN 0.720 nan 8.270 nan 0.000 0.591 73 N N 0.744 119.453 118.700 0.014 0.000 2.936 73 N HA -0.261 4.479 4.740 -0.000 0.000 0.236 73 N C 0.476 175.993 175.510 0.012 0.000 0.930 73 N CA 0.507 53.564 53.050 0.012 0.000 0.966 73 N CB -0.562 37.932 38.487 0.012 0.000 1.090 73 N HN 0.916 nan 8.380 nan 0.000 0.592 74 G N -0.427 108.381 108.800 0.013 0.000 2.145 74 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.176 74 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.176 74 G C -0.219 174.688 174.900 0.011 0.000 1.013 74 G CA 0.550 45.657 45.100 0.012 0.000 0.689 74 G HN 0.589 nan 8.290 nan 0.000 0.506 75 T N -0.873 113.689 114.554 0.012 0.000 2.816 75 T HA 0.645 4.995 4.350 -0.000 0.000 0.299 75 T C -0.001 174.707 174.700 0.013 0.000 1.230 75 T CA -0.118 61.988 62.100 0.010 0.000 1.007 75 T CB 1.665 70.539 68.868 0.010 0.000 1.289 75 T HN 0.868 nan 8.240 nan 0.000 0.508 76 I N 3.855 124.428 120.570 0.005 0.000 2.696 76 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 76 I C -1.009 175.130 176.117 0.037 0.000 1.129 76 I CA -2.319 58.983 61.300 0.004 0.000 1.410 76 I CB 1.864 39.839 38.000 -0.041 0.000 1.399 76 I HN 0.560 nan 8.210 nan 0.000 0.579 77 P HA -0.102 nan 4.420 nan 0.000 0.221 77 P C -0.359 177.097 177.300 0.260 0.000 1.150 77 P CA 1.520 64.725 63.100 0.173 0.000 0.800 77 P CB 0.100 31.930 31.700 0.218 0.000 0.787 78 H N -2.303 116.769 119.070 0.004 0.000 2.917 78 H HA 0.467 5.023 4.556 -0.000 0.000 0.269 78 H C -1.252 174.079 175.328 0.005 0.000 1.488 78 H CA -0.838 55.213 56.048 0.004 0.000 1.173 78 H CB -0.033 29.732 29.762 0.004 0.000 1.868 78 H HN -0.234 nan 8.280 nan 0.000 0.600 79 E N 1.445 121.600 120.200 -0.075 0.000 2.204 79 E HA 0.620 4.970 4.350 -0.000 0.000 0.276 79 E C 0.068 176.577 176.600 -0.153 0.000 0.974 79 E CA -0.758 55.569 56.400 -0.121 0.000 0.815 79 E CB 2.064 31.752 29.700 -0.020 0.000 1.119 79 E HN 0.648 nan 8.360 nan 0.000 0.393 80 I N -2.588 117.891 120.570 -0.151 0.000 2.894 80 I HA 0.586 4.756 4.170 -0.000 0.000 0.302 80 I C -1.085 175.007 176.117 -0.042 0.000 1.188 80 I CA -1.111 60.136 61.300 -0.088 0.000 1.014 80 I CB 2.516 40.440 38.000 -0.127 0.000 1.242 80 I HN 0.316 nan 8.210 nan 0.000 0.430 81 E N 4.038 124.233 120.200 -0.009 0.000 2.199 81 E HA 0.694 5.044 4.350 -0.000 0.000 0.265 81 E C -1.385 175.223 176.600 0.015 0.000 0.882 81 E CA -0.913 55.488 56.400 0.002 0.000 0.759 81 E CB 3.194 32.899 29.700 0.008 0.000 1.148 81 E HN 0.434 nan 8.360 nan 0.000 0.412 82 V N 2.491 122.418 119.914 0.022 0.000 2.789 82 V HA 0.292 4.412 4.120 -0.000 0.000 0.311 82 V C -0.856 175.275 176.094 0.062 0.000 1.073 82 V CA -0.882 61.443 62.300 0.042 0.000 0.921 82 V CB 2.277 34.125 31.823 0.042 0.000 1.009 82 V HN 0.664 nan 8.190 nan 0.000 0.426 83 E N 3.134 123.382 120.200 0.079 0.000 2.186 83 E HA 0.376 4.726 4.350 -0.000 0.000 0.255 83 E C -1.443 175.246 176.600 0.147 0.000 0.881 83 E CA -0.367 56.086 56.400 0.088 0.000 0.752 83 E CB 1.921 31.646 29.700 0.042 0.000 1.176 83 E HN 0.526 nan 8.360 nan 0.000 0.421 84 F N 3.852 123.813 119.950 0.019 0.000 2.329 84 F HA 0.493 5.020 4.527 -0.000 0.000 0.362 84 F C 0.868 176.683 175.800 0.024 0.000 1.113 84 F CA 0.340 58.361 58.000 0.034 0.000 1.212 84 F CB -0.081 38.961 39.000 0.069 0.000 1.509 84 F HN 0.669 nan 8.300 nan 0.000 0.546 85 G N 3.460 112.071 108.800 -0.314 0.000 2.596 85 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.258 85 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.258 85 G C 0.750 175.573 174.900 -0.128 0.000 1.207 85 G CA 0.059 44.980 45.100 -0.297 0.000 0.954 85 G HN 1.218 nan 8.290 nan 0.000 0.551 86 A N -0.029 122.731 122.820 -0.101 0.000 2.251 86 A HA 0.673 4.993 4.320 -0.000 0.000 0.209 86 A C 1.293 178.861 177.584 -0.026 0.000 1.187 86 A CA 1.845 53.849 52.037 -0.055 0.000 0.823 86 A CB -0.156 18.812 19.000 -0.053 0.000 0.846 86 A HN 1.377 nan 8.150 nan 0.000 0.486 87 S N -0.258 115.438 115.700 -0.007 0.000 2.608 87 S HA 0.591 5.061 4.470 -0.000 0.000 0.291 87 S C -0.264 174.361 174.600 0.041 0.000 1.146 87 S CA -0.607 57.607 58.200 0.024 0.000 1.043 87 S CB 1.571 64.802 63.200 0.052 0.000 1.037 87 S HN 0.454 nan 8.310 nan 0.000 0.520 88 K N 1.527 121.946 120.400 0.032 0.000 2.525 88 K HA 0.660 4.980 4.320 -0.000 0.000 0.254 88 K C -1.876 174.738 176.600 0.024 0.000 0.934 88 K CA -0.542 55.764 56.287 0.032 0.000 0.802 88 K CB 1.589 34.100 32.500 0.019 0.000 1.295 88 K HN 0.673 nan 8.250 nan 0.000 0.433 89 I N 3.461 124.046 120.570 0.024 0.000 2.769 89 I HA 0.481 4.651 4.170 -0.000 0.000 0.298 89 I C -1.521 174.597 176.117 0.001 0.000 1.128 89 I CA -1.022 60.284 61.300 0.010 0.000 1.031 89 I CB 2.187 40.193 38.000 0.010 0.000 1.235 89 I HN 0.389 nan 8.210 nan 0.000 0.423 90 V N 6.817 126.728 119.914 -0.006 0.000 2.604 90 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 90 V C -0.784 175.296 176.094 -0.024 0.000 1.043 90 V CA -0.712 61.580 62.300 -0.014 0.000 0.888 90 V CB 1.838 33.655 31.823 -0.009 0.000 0.995 90 V HN 0.380 nan 8.190 nan 0.000 0.429 91 L N 4.034 125.233 121.223 -0.040 0.000 2.356 91 L HA 0.645 4.985 4.340 -0.000 0.000 0.277 91 L C -0.352 176.485 176.870 -0.055 0.000 0.996 91 L CA -0.456 54.353 54.840 -0.052 0.000 0.822 91 L CB 1.494 43.506 42.059 -0.078 0.000 1.256 91 L HN 0.671 nan 8.230 nan 0.000 0.413 92 K N 5.150 125.527 120.400 -0.037 0.000 2.471 92 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 92 K C -2.594 173.994 176.600 -0.019 0.000 0.938 92 K CA -1.601 54.670 56.287 -0.026 0.000 0.796 92 K CB 2.687 35.179 32.500 -0.013 0.000 1.161 92 K HN 0.261 nan 8.250 nan 0.000 0.425 93 P HA 0.073 nan 4.420 nan 0.000 0.268 93 P C -1.348 175.954 177.300 0.003 0.000 1.205 93 P CA -0.202 62.897 63.100 -0.001 0.000 0.771 93 P CB 1.307 33.016 31.700 0.015 0.000 0.858 94 A N 2.668 125.490 122.820 0.004 0.000 2.414 94 A HA 0.688 5.008 4.320 -0.000 0.000 0.306 94 A C -0.201 177.387 177.584 0.006 0.000 1.054 94 A CA -0.792 51.248 52.037 0.004 0.000 0.724 94 A CB 1.477 20.478 19.000 0.002 0.000 1.267 94 A HN 0.583 nan 8.150 nan 0.000 0.418 95 A N 2.533 125.357 122.820 0.007 0.000 2.425 95 A HA 0.633 4.952 4.320 -0.000 0.000 0.242 95 A C -2.417 175.170 177.584 0.006 0.000 1.077 95 A CA -1.100 50.941 52.037 0.007 0.000 0.781 95 A CB -0.665 18.339 19.000 0.007 0.000 1.020 95 A HN 0.561 nan 8.150 nan 0.000 0.494 96 P HA 0.280 nan 4.420 nan 0.000 0.267 96 P C 0.984 178.287 177.300 0.005 0.000 1.200 96 P CA 1.819 64.923 63.100 0.006 0.000 0.772 96 P CB 0.628 32.331 31.700 0.006 0.000 0.855 97 G N 1.023 109.826 108.800 0.005 0.000 2.213 97 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 97 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 97 G C 1.118 176.020 174.900 0.004 0.000 0.992 97 G CA 0.482 45.585 45.100 0.004 0.000 0.632 97 G HN 0.479 nan 8.290 nan 0.000 0.511 98 T N 0.273 114.829 114.554 0.004 0.000 2.706 98 T HA 0.443 4.793 4.350 -0.000 0.000 0.255 98 T C 1.869 176.571 174.700 0.003 0.000 1.048 98 T CA 2.537 64.638 62.100 0.003 0.000 1.153 98 T CB -0.459 68.410 68.868 0.003 0.000 0.865 98 T HN 2.208 nan 8.240 nan 0.000 0.414 99 G N 0.406 109.208 108.800 0.003 0.000 2.428 99 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.202 99 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.202 99 G C -0.732 174.169 174.900 0.002 0.000 1.247 99 G CA -0.429 44.673 45.100 0.003 0.000 1.020 99 G HN 1.235 nan 8.290 nan 0.000 0.529 100 V N -1.556 118.359 119.914 0.002 0.000 2.483 100 V HA 0.749 4.868 4.120 -0.000 0.000 0.297 100 V C 0.331 176.425 176.094 -0.001 0.000 1.027 100 V CA -0.936 61.364 62.300 0.000 0.000 0.855 100 V CB 1.542 33.365 31.823 0.000 0.000 0.995 100 V HN 1.516 nan 8.190 nan 0.000 0.424 101 I N 2.977 123.545 120.570 -0.002 0.000 2.307 101 I HA 0.937 5.107 4.170 -0.000 0.000 0.287 101 I C 0.064 176.179 176.117 -0.004 0.000 1.054 101 I CA -0.420 60.879 61.300 -0.002 0.000 1.218 101 I CB 0.106 38.105 38.000 -0.002 0.000 1.398 101 I HN 0.997 nan 8.210 nan 0.000 0.475 102 A N 3.991 126.809 122.820 -0.004 0.000 2.588 102 A HA 0.884 5.204 4.320 -0.000 0.000 0.290 102 A C -0.065 177.516 177.584 -0.005 0.000 1.136 102 A CA -0.247 51.787 52.037 -0.005 0.000 0.681 102 A CB 0.993 19.989 19.000 -0.006 0.000 1.282 102 A HN 0.798 nan 8.150 nan 0.000 0.421 103 G N -1.223 107.572 108.800 -0.007 0.000 2.588 103 G HA2 0.558 4.518 3.960 -0.000 0.000 0.281 103 G HA3 0.558 4.518 3.960 -0.000 0.000 0.281 103 G C 0.976 175.871 174.900 -0.008 0.000 1.236 103 G CA 0.215 45.310 45.100 -0.008 0.000 0.969 103 G HN 1.839 nan 8.290 nan 0.000 0.504 104 A N -1.012 121.803 122.820 -0.008 0.000 2.277 104 A HA 0.246 4.566 4.320 -0.000 0.000 0.208 104 A C 1.590 179.169 177.584 -0.009 0.000 1.202 104 A CA 1.256 53.289 52.037 -0.006 0.000 0.762 104 A CB -0.264 18.733 19.000 -0.004 0.000 0.770 104 A HN 0.429 nan 8.150 nan 0.000 0.487 105 V N -0.134 119.771 119.914 -0.014 0.000 3.001 105 V HA 0.048 4.168 4.120 -0.000 0.000 0.228 105 V C -0.872 175.213 176.094 -0.016 0.000 1.204 105 V CA 0.841 63.129 62.300 -0.021 0.000 1.247 105 V CB -0.668 31.133 31.823 -0.036 0.000 1.093 105 V HN 0.303 nan 8.190 nan 0.000 0.504 106 P HA -0.148 nan 4.420 nan 0.000 0.231 106 P C 1.293 178.588 177.300 -0.008 0.000 1.158 106 P CA 1.320 64.413 63.100 -0.012 0.000 0.763 106 P CB 0.220 31.913 31.700 -0.012 0.000 0.805 107 R N 0.650 121.146 120.500 -0.006 0.000 2.043 107 R HA 0.066 4.406 4.340 -0.000 0.000 0.221 107 R C 2.414 178.715 176.300 0.002 0.000 1.196 107 R CA 1.331 57.430 56.100 -0.001 0.000 0.949 107 R CB -1.203 29.096 30.300 -0.000 0.000 0.838 107 R HN -0.059 nan 8.270 nan 0.000 0.446 108 A N 1.525 124.348 122.820 0.004 0.000 1.929 108 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 108 A C 2.279 179.869 177.584 0.010 0.000 1.211 108 A CA 2.271 54.314 52.037 0.010 0.000 0.657 108 A CB -1.018 17.988 19.000 0.011 0.000 0.827 108 A HN 0.513 nan 8.150 nan 0.000 0.462 109 I N -0.762 119.810 120.570 0.004 0.000 2.179 109 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 109 I C 2.188 178.305 176.117 0.001 0.000 1.088 109 I CA 1.307 62.608 61.300 0.002 0.000 1.357 109 I CB -0.314 37.683 38.000 -0.004 0.000 1.051 109 I HN 0.293 nan 8.210 nan 0.000 0.409 110 L N 0.040 121.262 121.223 -0.000 0.000 2.478 110 L HA -0.075 4.265 4.340 -0.000 0.000 0.223 110 L C 2.253 179.127 176.870 0.006 0.000 1.140 110 L CA 0.695 55.535 54.840 -0.000 0.000 0.842 110 L CB -0.398 41.659 42.059 -0.005 0.000 0.953 110 L HN 0.287 nan 8.230 nan 0.000 0.452 111 E N 0.371 120.577 120.200 0.010 0.000 2.042 111 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 111 E C 2.116 178.730 176.600 0.022 0.000 0.974 111 E CA 0.726 57.135 56.400 0.015 0.000 0.806 111 E CB 0.046 29.756 29.700 0.015 0.000 0.769 111 E HN 0.431 nan 8.360 nan 0.000 0.451 112 L N 0.659 121.897 121.223 0.026 0.000 2.551 112 L HA 0.008 4.348 4.340 -0.000 0.000 0.228 112 L C 2.190 179.082 176.870 0.037 0.000 1.153 112 L CA 0.244 55.107 54.840 0.038 0.000 0.851 112 L CB -0.350 41.733 42.059 0.040 0.000 0.959 112 L HN 0.098 nan 8.230 nan 0.000 0.451 113 A N -0.053 122.781 122.820 0.022 0.000 2.169 113 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 113 A C 1.670 179.269 177.584 0.025 0.000 1.153 113 A CA 0.750 52.798 52.037 0.018 0.000 0.756 113 A CB -0.180 18.824 19.000 0.006 0.000 0.813 113 A HN 0.480 nan 8.150 nan 0.000 0.471 114 G N -0.980 107.836 108.800 0.027 0.000 2.203 114 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.231 114 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.231 114 G C -0.096 174.815 174.900 0.018 0.000 1.058 114 G CA 0.060 45.175 45.100 0.026 0.000 0.781 114 G HN 0.781 nan 8.290 nan 0.000 0.496 115 V N -0.567 119.355 119.914 0.014 0.000 2.850 115 V HA 0.873 4.993 4.120 -0.000 0.000 0.315 115 V C 1.007 177.106 176.094 0.009 0.000 1.064 115 V CA 0.454 62.759 62.300 0.010 0.000 0.979 115 V CB 1.951 33.776 31.823 0.004 0.000 1.039 115 V HN 0.396 nan 8.190 nan 0.000 0.452 116 T N -0.103 114.456 114.554 0.008 0.000 3.252 116 T HA 0.197 4.547 4.350 -0.000 0.000 0.295 116 T C -0.447 174.256 174.700 0.006 0.000 0.897 116 T CA -0.078 62.027 62.100 0.007 0.000 0.905 116 T CB 0.196 69.069 68.868 0.009 0.000 1.202 116 T HN 0.677 nan 8.240 nan 0.000 0.592 117 D N 1.357 121.760 120.400 0.004 0.000 2.328 117 D HA 0.510 5.150 4.640 -0.000 0.000 0.243 117 D C -1.414 174.887 176.300 0.001 0.000 1.324 117 D CA -0.201 53.801 54.000 0.003 0.000 0.966 117 D CB 1.873 42.677 40.800 0.005 0.000 1.324 117 D HN 0.211 nan 8.370 nan 0.000 0.549 118 I N 0.844 121.413 120.570 -0.002 0.000 2.841 118 I HA 0.366 4.536 4.170 -0.000 0.000 0.298 118 I C -1.990 174.123 176.117 -0.007 0.000 1.304 118 I CA -0.509 60.787 61.300 -0.006 0.000 1.019 118 I CB 2.275 40.269 38.000 -0.010 0.000 1.282 118 I HN 0.139 nan 8.210 nan 0.000 0.432 119 L N 6.156 127.374 121.223 -0.009 0.000 2.296 119 L HA 0.744 5.084 4.340 -0.000 0.000 0.286 119 L C -0.437 176.426 176.870 -0.012 0.000 1.023 119 L CA -0.407 54.428 54.840 -0.008 0.000 0.812 119 L CB 1.764 43.819 42.059 -0.006 0.000 1.223 119 L HN 0.741 nan 8.230 nan 0.000 0.421 120 T N -0.290 114.258 114.554 -0.010 0.000 2.906 120 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 120 T C -0.817 173.878 174.700 -0.008 0.000 1.061 120 T CA -0.953 61.141 62.100 -0.011 0.000 1.000 120 T CB 2.685 71.546 68.868 -0.012 0.000 1.103 120 T HN 0.319 nan 8.240 nan 0.000 0.486 121 K N 1.056 121.451 120.400 -0.008 0.000 2.553 121 K HA 0.396 4.716 4.320 -0.000 0.000 0.250 121 K C -1.171 175.426 176.600 -0.004 0.000 0.953 121 K CA -0.340 55.944 56.287 -0.006 0.000 0.800 121 K CB 1.830 34.327 32.500 -0.004 0.000 1.243 121 K HN 0.768 nan 8.250 nan 0.000 0.435 122 E N 4.304 124.501 120.200 -0.004 0.000 2.229 122 E HA 0.350 4.700 4.350 -0.000 0.000 0.283 122 E C -0.292 176.307 176.600 -0.002 0.000 1.030 122 E CA -0.355 56.043 56.400 -0.003 0.000 0.836 122 E CB 1.007 30.704 29.700 -0.006 0.000 1.068 122 E HN 0.390 nan 8.360 nan 0.000 0.401 123 L N 1.137 122.361 121.223 0.001 0.000 2.171 123 L HA 0.602 4.942 4.340 -0.000 0.000 0.253 123 L C 0.988 177.858 176.870 -0.000 0.000 1.054 123 L CA -0.794 54.046 54.840 -0.000 0.000 0.927 123 L CB 0.938 42.998 42.059 0.001 0.000 1.513 123 L HN 0.821 nan 8.230 nan 0.000 0.471 124 G N 0.462 109.260 108.800 -0.002 0.000 2.574 124 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.295 124 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.295 124 G C 0.089 174.984 174.900 -0.009 0.000 1.300 124 G CA 0.199 45.296 45.100 -0.005 0.000 0.944 124 G HN 0.784 nan 8.290 nan 0.000 0.551 125 S N -0.544 115.148 115.700 -0.012 0.000 2.572 125 S HA 0.375 4.845 4.470 -0.000 0.000 0.267 125 S C 1.157 175.748 174.600 -0.015 0.000 1.361 125 S CA 0.751 58.941 58.200 -0.017 0.000 1.009 125 S CB 0.362 63.547 63.200 -0.024 0.000 0.888 125 S HN 0.682 nan 8.310 nan 0.000 0.553 126 R N 2.030 122.518 120.500 -0.021 0.000 2.629 126 R HA 0.216 4.556 4.340 -0.000 0.000 0.386 126 R C -0.255 176.023 176.300 -0.036 0.000 1.071 126 R CA -0.398 55.688 56.100 -0.023 0.000 1.104 126 R CB -0.927 29.360 30.300 -0.021 0.000 1.370 126 R HN 0.577 nan 8.270 nan 0.000 0.574 127 N N 2.969 121.644 118.700 -0.042 0.000 2.429 127 N HA 0.002 4.742 4.740 -0.000 0.000 0.271 127 N C -1.747 173.710 175.510 -0.089 0.000 1.272 127 N CA -1.234 51.777 53.050 -0.064 0.000 0.921 127 N CB 1.364 39.810 38.487 -0.069 0.000 1.128 127 N HN -0.084 nan 8.380 nan 0.000 0.481 128 P HA -0.246 nan 4.420 nan 0.000 0.214 128 P C 1.609 178.790 177.300 -0.200 0.000 1.164 128 P CA 1.581 64.607 63.100 -0.124 0.000 0.942 128 P CB 0.155 31.783 31.700 -0.120 0.000 0.791 129 I N -1.133 119.262 120.570 -0.292 0.000 2.121 129 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 129 I C 2.002 177.813 176.117 -0.510 0.000 1.047 129 I CA 1.891 62.893 61.300 -0.497 0.000 1.308 129 I CB -0.778 36.901 38.000 -0.534 0.000 1.015 129 I HN 0.078 nan 8.210 nan 0.000 0.410 130 N N 0.330 118.897 118.700 -0.222 0.000 2.300 130 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 130 N C 1.848 177.391 175.510 0.055 0.000 1.016 130 N CA 0.952 54.026 53.050 0.040 0.000 0.876 130 N CB 0.035 38.609 38.487 0.145 0.000 0.979 130 N HN 0.284 nan 8.380 nan 0.000 0.432 131 I N 1.728 122.279 120.570 -0.032 0.000 2.286 131 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 131 I C 2.333 178.431 176.117 -0.032 0.000 1.115 131 I CA 0.541 61.833 61.300 -0.013 0.000 1.392 131 I CB -1.231 36.749 38.000 -0.034 0.000 1.065 131 I HN -0.007 nan 8.210 nan 0.000 0.418 132 A N 0.472 123.233 122.820 -0.099 0.000 1.835 132 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 132 A C 2.324 179.908 177.584 -0.000 0.000 1.199 132 A CA 1.404 53.396 52.037 -0.076 0.000 0.615 132 A CB -1.388 17.522 19.000 -0.149 0.000 0.838 132 A HN 0.429 nan 8.150 nan 0.000 0.444 133 Y N -0.283 119.869 120.300 -0.247 0.000 2.241 133 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 133 Y C 2.900 178.544 175.900 -0.427 0.000 1.166 133 Y CA 0.314 58.114 58.100 -0.501 0.000 1.203 133 Y CB -0.265 37.531 38.460 -1.106 0.000 0.977 133 Y HN 0.432 nan 8.280 nan 0.000 0.529 134 A N -0.194 122.610 122.820 -0.026 0.000 1.969 134 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 134 A C 2.195 179.785 177.584 0.010 0.000 1.169 134 A CA 1.945 54.018 52.037 0.060 0.000 0.635 134 A CB -0.866 18.213 19.000 0.132 0.000 0.810 134 A HN 0.346 nan 8.150 nan 0.000 0.445 135 T N -0.001 114.549 114.554 -0.007 0.000 2.735 135 T HA -0.086 4.264 4.350 -0.000 0.000 0.256 135 T C 2.029 176.711 174.700 -0.029 0.000 1.042 135 T CA 1.456 63.547 62.100 -0.015 0.000 1.147 135 T CB -0.262 68.597 68.868 -0.014 0.000 0.865 135 T HN 0.258 nan 8.240 nan 0.000 0.421 136 M N 1.365 120.943 119.600 -0.037 0.000 2.113 136 M HA -0.162 4.318 4.480 -0.000 0.000 0.255 136 M C 2.330 178.593 176.300 -0.061 0.000 1.073 136 M CA 1.689 56.957 55.300 -0.054 0.000 1.091 136 M CB -1.334 31.220 32.600 -0.077 0.000 1.309 136 M HN 0.207 nan 8.290 nan 0.000 0.407 137 E N 0.087 120.240 120.200 -0.078 0.000 2.209 137 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 137 E C 1.820 178.406 176.600 -0.023 0.000 0.993 137 E CA 1.529 57.895 56.400 -0.057 0.000 0.819 137 E CB -0.147 29.520 29.700 -0.055 0.000 0.745 137 E HN 0.433 nan 8.360 nan 0.000 0.477 138 A N 0.365 123.172 122.820 -0.022 0.000 1.832 138 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 138 A C 2.261 179.828 177.584 -0.029 0.000 1.200 138 A CA 1.459 53.483 52.037 -0.021 0.000 0.610 138 A CB -0.891 18.093 19.000 -0.027 0.000 0.842 138 A HN 0.311 nan 8.150 nan 0.000 0.444 139 L N -0.705 120.500 121.223 -0.031 0.000 2.013 139 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 139 L C 2.702 179.564 176.870 -0.013 0.000 1.073 139 L CA 1.936 56.761 54.840 -0.025 0.000 0.753 139 L CB -0.556 41.488 42.059 -0.024 0.000 0.890 139 L HN 0.489 nan 8.230 nan 0.000 0.432 140 R N 0.484 120.972 120.500 -0.020 0.000 2.397 140 R HA -0.167 4.173 4.340 -0.000 0.000 0.213 140 R C 1.285 177.586 176.300 0.002 0.000 1.102 140 R CA 1.041 57.132 56.100 -0.015 0.000 1.040 140 R CB 0.030 30.310 30.300 -0.033 0.000 0.844 140 R HN 0.527 nan 8.270 nan 0.000 0.478 141 Q N 0.056 119.864 119.800 0.012 0.000 2.155 141 Q HA 0.226 4.566 4.340 -0.000 0.000 0.220 141 Q C -0.786 175.263 176.000 0.082 0.000 0.819 141 Q CA -0.282 55.544 55.803 0.038 0.000 1.032 141 Q CB 0.996 29.754 28.738 0.034 0.000 1.151 141 Q HN 0.266 nan 8.270 nan 0.000 0.487 142 L N 2.277 123.547 121.223 0.078 0.000 2.278 142 L HA 0.340 4.679 4.340 -0.000 0.000 0.287 142 L C -0.050 176.916 176.870 0.159 0.000 1.072 142 L CA -0.314 54.625 54.840 0.165 0.000 0.819 142 L CB 0.377 42.484 42.059 0.079 0.000 1.176 142 L HN -0.049 nan 8.230 nan 0.000 0.435 143 R N 1.761 122.380 120.500 0.198 0.000 2.514 143 R HA 0.466 4.806 4.340 -0.000 0.000 0.301 143 R C -0.101 176.200 176.300 0.002 0.000 0.962 143 R CA -0.624 55.504 56.100 0.045 0.000 0.882 143 R CB 1.761 32.048 30.300 -0.022 0.000 1.143 143 R HN 0.610 nan 8.270 nan 0.000 0.452 144 T N -2.120 112.436 114.554 0.003 0.000 2.918 144 T HA 0.197 4.547 4.350 -0.000 0.000 0.283 144 T C 1.175 175.855 174.700 -0.033 0.000 1.001 144 T CA -0.888 61.210 62.100 -0.004 0.000 1.041 144 T CB 1.766 70.641 68.868 0.011 0.000 1.028 144 T HN 0.558 nan 8.240 nan 0.000 0.511 145 K N 0.481 120.861 120.400 -0.033 0.000 2.286 145 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 145 K C 2.065 178.650 176.600 -0.025 0.000 1.045 145 K CA 1.235 57.500 56.287 -0.037 0.000 0.935 145 K CB -0.697 31.788 32.500 -0.025 0.000 0.737 145 K HN 0.723 nan 8.250 nan 0.000 0.460 146 A N 1.922 124.732 122.820 -0.016 0.000 1.819 146 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 146 A C 1.667 179.243 177.584 -0.012 0.000 1.226 146 A CA 1.843 53.874 52.037 -0.010 0.000 0.608 146 A CB -0.900 18.098 19.000 -0.003 0.000 0.877 146 A HN 0.408 nan 8.150 nan 0.000 0.452 147 D N -0.191 120.203 120.400 -0.010 0.000 2.200 147 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 147 D C 2.071 178.361 176.300 -0.017 0.000 1.008 147 D CA 1.914 55.908 54.000 -0.010 0.000 0.872 147 D CB -0.613 40.183 40.800 -0.007 0.000 0.923 147 D HN 0.210 nan 8.370 nan 0.000 0.447 148 V N 2.499 122.396 119.914 -0.029 0.000 2.215 148 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 148 V C 2.626 178.705 176.094 -0.024 0.000 1.047 148 V CA 2.448 64.727 62.300 -0.035 0.000 0.999 148 V CB -0.895 30.896 31.823 -0.053 0.000 0.635 148 V HN 0.358 nan 8.190 nan 0.000 0.450 149 E N 0.819 121.006 120.200 -0.022 0.000 2.273 149 E HA -0.310 4.040 4.350 -0.000 0.000 0.198 149 E C 2.216 178.809 176.600 -0.011 0.000 1.002 149 E CA 1.645 58.036 56.400 -0.016 0.000 0.828 149 E CB -0.436 29.256 29.700 -0.014 0.000 0.747 149 E HN 0.547 nan 8.360 nan 0.000 0.491 150 R N 0.782 121.275 120.500 -0.011 0.000 2.236 150 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 150 R C 1.686 177.982 176.300 -0.007 0.000 1.036 150 R CA 0.263 56.358 56.100 -0.007 0.000 1.001 150 R CB 0.082 30.379 30.300 -0.006 0.000 0.896 150 R HN 0.255 nan 8.270 nan 0.000 0.464 151 L N 0.185 121.402 121.223 -0.009 0.000 2.653 151 L HA 0.196 4.536 4.340 -0.000 0.000 0.231 151 L C 0.705 177.570 176.870 -0.008 0.000 1.153 151 L CA 0.291 55.126 54.840 -0.008 0.000 0.933 151 L CB 0.230 42.283 42.059 -0.009 0.000 1.175 151 L HN 0.065 nan 8.230 nan 0.000 0.473 152 R N -1.376 119.119 120.500 -0.008 0.000 2.544 152 R HA 0.154 4.494 4.340 -0.000 0.000 0.426 152 R C 0.876 177.173 176.300 -0.006 0.000 0.943 152 R CA -0.338 55.758 56.100 -0.007 0.000 1.162 152 R CB 0.659 30.954 30.300 -0.009 0.000 1.588 152 R HN 0.047 nan 8.270 nan 0.000 0.563 153 K N 0.921 121.317 120.400 -0.005 0.000 2.046 153 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 153 K C 1.125 177.722 176.600 -0.004 0.000 1.038 153 K CA 1.058 57.343 56.287 -0.004 0.000 1.022 153 K CB -0.332 32.166 32.500 -0.004 0.000 1.283 153 K HN 0.191 nan 8.250 nan 0.000 0.496 154 G N 0.756 109.554 108.800 -0.003 0.000 4.782 154 G HA2 0.483 4.443 3.960 -0.000 0.000 0.327 154 G HA3 0.483 4.443 3.960 -0.000 0.000 0.327 154 G C -0.410 174.489 174.900 -0.002 0.000 1.466 154 G CA 0.303 45.401 45.100 -0.002 0.000 1.017 154 G HN 0.558 nan 8.290 nan 0.000 0.543 155 E N 0.000 120.199 120.200 -0.002 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