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 3ohy_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 0.000 175.972 176.300 -0.547 0.000 2.045 5 D CA 0.000 53.820 54.000 -0.300 0.000 0.868 5 D CB 0.000 40.672 40.800 -0.214 0.000 0.688 6 F N 0.780 120.737 119.950 0.012 0.000 3.145 6 F HA 0.403 4.930 4.527 -0.000 0.000 0.324 6 F C 1.898 177.704 175.800 0.010 0.000 1.467 6 F CA -0.863 57.143 58.000 0.010 0.000 1.048 6 F CB 0.296 39.302 39.000 0.010 0.000 1.698 6 F HN 0.291 nan 8.300 nan 0.000 0.427 7 E N 0.615 120.972 120.200 0.262 0.000 2.021 7 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 7 E C -0.510 176.151 176.600 0.101 0.000 0.980 7 E CA 1.169 57.648 56.400 0.131 0.000 0.803 7 E CB 0.015 29.773 29.700 0.096 0.000 0.766 7 E HN 0.380 nan 8.360 nan 0.000 0.449 8 E N 0.066 120.327 120.200 0.101 0.000 6.456 8 E HA -0.231 4.119 4.350 -0.000 0.000 0.224 8 E C -1.159 175.475 176.600 0.056 0.000 1.370 8 E CA 0.597 57.045 56.400 0.081 0.000 1.397 8 E CB -0.634 29.122 29.700 0.093 0.000 0.962 8 E HN 0.171 nan 8.360 nan 0.000 0.301 9 K N 5.437 125.864 120.400 0.045 0.000 2.535 9 K HA 0.344 4.664 4.320 -0.000 0.000 0.250 9 K C -0.250 176.373 176.600 0.039 0.000 0.948 9 K CA -0.934 55.376 56.287 0.038 0.000 0.796 9 K CB 1.069 33.587 32.500 0.031 0.000 1.216 9 K HN 0.394 nan 8.250 nan 0.000 0.432 10 M N 6.447 126.073 119.600 0.042 0.000 2.188 10 M HA 0.180 4.660 4.480 -0.000 0.000 0.357 10 M C 0.056 176.386 176.300 0.051 0.000 1.204 10 M CA -0.282 55.048 55.300 0.051 0.000 1.095 10 M CB 0.672 33.305 32.600 0.056 0.000 1.604 10 M HN 0.695 nan 8.290 nan 0.000 0.464 11 I N 3.567 124.172 120.570 0.059 0.000 2.087 11 I HA -0.059 4.111 4.170 -0.000 0.000 0.231 11 I C 1.043 177.200 176.117 0.066 0.000 1.058 11 I CA 1.073 62.407 61.300 0.056 0.000 1.328 11 I CB -0.778 37.258 38.000 0.060 0.000 1.079 11 I HN 0.735 nan 8.210 nan 0.000 0.397 12 L N -0.605 120.673 121.223 0.092 0.000 2.350 12 L HA 0.671 5.011 4.340 -0.000 0.000 0.260 12 L C -1.132 175.811 176.870 0.122 0.000 1.015 12 L CA -0.841 54.056 54.840 0.096 0.000 0.821 12 L CB 1.854 43.968 42.059 0.091 0.000 1.370 12 L HN -0.009 nan 8.230 nan 0.000 0.416 13 I N 1.995 122.630 120.570 0.108 0.000 2.608 13 I HA 0.708 4.878 4.170 -0.000 0.000 0.295 13 I C -0.242 175.944 176.117 0.115 0.000 1.049 13 I CA -0.188 61.185 61.300 0.122 0.000 1.063 13 I CB 1.987 40.057 38.000 0.117 0.000 1.248 13 I HN 0.881 nan 8.210 nan 0.000 0.424 14 R N 4.597 125.166 120.500 0.115 0.000 2.698 14 R HA 0.709 5.049 4.340 -0.000 0.000 0.275 14 R C -1.167 175.100 176.300 -0.055 0.000 1.001 14 R CA -1.046 55.084 56.100 0.051 0.000 0.896 14 R CB 1.712 32.051 30.300 0.066 0.000 1.218 14 R HN 0.570 nan 8.270 nan 0.000 0.462 15 R N 1.754 122.131 120.500 -0.205 0.000 2.265 15 R HA 0.284 4.624 4.340 -0.000 0.000 0.319 15 R C -0.592 175.566 176.300 -0.237 0.000 1.006 15 R CA -0.152 55.625 56.100 -0.537 0.000 0.880 15 R CB 1.356 31.208 30.300 -0.746 0.000 1.077 15 R HN 0.903 nan 8.270 nan 0.000 0.454 16 T N 0.780 115.229 114.554 -0.174 0.000 2.889 16 T HA 0.877 5.227 4.350 -0.000 0.000 0.278 16 T C -0.331 174.403 174.700 0.057 0.000 0.995 16 T CA -0.570 61.513 62.100 -0.027 0.000 0.966 16 T CB 1.788 70.656 68.868 -0.001 0.000 1.237 16 T HN 0.720 nan 8.240 nan 0.000 0.591 17 A N 0.713 123.544 122.820 0.018 0.000 2.604 17 A HA 0.778 5.097 4.320 -0.000 0.000 0.295 17 A C -0.876 176.644 177.584 -0.106 0.000 1.067 17 A CA -1.311 50.678 52.037 -0.079 0.000 0.683 17 A CB 1.398 20.328 19.000 -0.117 0.000 1.281 17 A HN 1.183 nan 8.150 nan 0.000 0.407 18 R N 1.242 121.642 120.500 -0.167 0.000 2.795 18 R HA 0.820 5.159 4.340 -0.000 0.000 0.275 18 R C -1.139 175.073 176.300 -0.146 0.000 0.981 18 R CA -0.919 55.111 56.100 -0.115 0.000 0.917 18 R CB 1.279 31.533 30.300 -0.077 0.000 1.202 18 R HN 0.543 nan 8.270 nan 0.000 0.469 19 M N 1.723 121.263 119.600 -0.101 0.000 2.409 19 M HA 0.358 4.838 4.480 -0.000 0.000 0.329 19 M C -0.385 175.869 176.300 -0.076 0.000 1.180 19 M CA -0.205 55.037 55.300 -0.097 0.000 1.053 19 M CB 1.504 34.062 32.600 -0.070 0.000 1.586 19 M HN 0.704 nan 8.290 nan 0.000 0.461 20 Q N 1.271 121.028 119.800 -0.073 0.000 2.468 20 Q HA 0.397 4.737 4.340 -0.000 0.000 0.263 20 Q C -1.641 174.333 176.000 -0.043 0.000 0.979 20 Q CA -0.403 55.368 55.803 -0.052 0.000 0.932 20 Q CB 1.881 30.587 28.738 -0.052 0.000 1.462 20 Q HN 0.875 nan 8.270 nan 0.000 0.403 21 A N 1.504 124.306 122.820 -0.030 0.000 2.547 21 A HA 0.344 4.664 4.320 -0.000 0.000 0.269 21 A C 1.195 178.766 177.584 -0.022 0.000 1.041 21 A CA 1.798 53.821 52.037 -0.023 0.000 0.855 21 A CB -1.245 17.745 19.000 -0.016 0.000 0.934 21 A HN 1.641 nan 8.150 nan 0.000 0.521 22 G N 0.871 109.658 108.800 -0.022 0.000 2.205 22 G HA2 0.404 4.363 3.960 -0.000 0.000 0.180 22 G HA3 0.404 4.363 3.960 -0.000 0.000 0.180 22 G C 1.176 176.062 174.900 -0.024 0.000 1.004 22 G CA 0.534 45.623 45.100 -0.017 0.000 0.670 22 G HN 2.978 nan 8.290 nan 0.000 0.496 23 G N -0.535 108.240 108.800 -0.042 0.000 2.320 23 G HA2 0.532 4.492 3.960 -0.000 0.000 0.274 23 G HA3 0.532 4.492 3.960 -0.000 0.000 0.274 23 G C -0.811 174.015 174.900 -0.123 0.000 1.324 23 G CA 0.078 45.142 45.100 -0.061 0.000 0.957 23 G HN 1.258 nan 8.290 nan 0.000 0.481 24 R N 0.227 120.606 120.500 -0.202 0.000 2.320 24 R HA 0.735 5.075 4.340 -0.000 0.000 0.319 24 R C 0.073 175.968 176.300 -0.674 0.000 0.969 24 R CA -0.864 54.990 56.100 -0.409 0.000 0.857 24 R CB 2.073 32.094 30.300 -0.464 0.000 1.160 24 R HN 0.506 nan 8.270 nan 0.000 0.491 25 R N 1.971 122.202 120.500 -0.449 0.000 2.801 25 R HA 0.304 4.644 4.340 -0.000 0.000 0.273 25 R C -0.688 175.242 176.300 -0.617 0.000 1.080 25 R CA 0.642 56.529 56.100 -0.355 0.000 1.197 25 R CB 0.415 30.637 30.300 -0.132 0.000 1.109 25 R HN 0.564 nan 8.270 nan 0.000 0.535 26 F N -0.634 119.326 119.950 0.016 0.000 3.145 26 F HA 0.648 5.175 4.527 -0.000 0.000 0.324 26 F C -0.102 175.697 175.800 -0.003 0.000 1.467 26 F CA -0.792 57.190 58.000 -0.030 0.000 1.048 26 F CB 0.753 39.714 39.000 -0.064 0.000 1.698 26 F HN 0.286 nan 8.300 nan 0.000 0.427 27 R N -0.450 120.179 120.500 0.216 0.000 4.161 27 R HA 0.314 4.654 4.340 -0.000 0.000 0.263 27 R C -2.564 173.748 176.300 0.020 0.000 0.956 27 R CA -0.600 55.629 56.100 0.215 0.000 1.014 27 R CB 0.246 30.617 30.300 0.117 0.000 1.296 27 R HN 0.378 nan 8.270 nan 0.000 0.586 28 F N 0.196 120.161 119.950 0.025 0.000 2.563 28 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 28 F C 0.757 176.522 175.800 -0.059 0.000 1.076 28 F CA -0.455 57.543 58.000 -0.002 0.000 0.921 28 F CB 2.552 41.545 39.000 -0.011 0.000 1.209 28 F HN 0.536 nan 8.300 nan 0.000 0.462 29 G N 0.439 109.293 108.800 0.090 0.000 2.452 29 G HA2 0.718 4.678 3.960 -0.000 0.000 0.324 29 G HA3 0.718 4.678 3.960 -0.000 0.000 0.324 29 G C -1.805 173.071 174.900 -0.040 0.000 1.214 29 G CA -0.957 44.086 45.100 -0.096 0.000 0.947 29 G HN 0.877 nan 8.290 nan 0.000 0.478 30 A N 2.224 124.924 122.820 -0.201 0.000 2.353 30 A HA 0.686 5.006 4.320 -0.000 0.000 0.299 30 A C -0.896 176.730 177.584 0.071 0.000 1.089 30 A CA -0.476 51.550 52.037 -0.019 0.000 0.736 30 A CB 1.211 20.203 19.000 -0.013 0.000 1.195 30 A HN 0.687 nan 8.150 nan 0.000 0.447 31 L N 3.491 124.864 121.223 0.250 0.000 2.282 31 L HA 0.691 5.030 4.340 -0.000 0.000 0.288 31 L C -1.123 175.835 176.870 0.147 0.000 1.033 31 L CA -0.621 54.406 54.840 0.313 0.000 0.807 31 L CB 1.573 43.806 42.059 0.290 0.000 1.209 31 L HN 0.496 nan 8.230 nan 0.000 0.423 32 V N 4.779 124.759 119.914 0.110 0.000 2.841 32 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 32 V C -0.294 175.820 176.094 0.032 0.000 1.090 32 V CA -0.645 61.695 62.300 0.067 0.000 0.930 32 V CB 2.513 34.380 31.823 0.073 0.000 1.014 32 V HN 0.403 nan 8.190 nan 0.000 0.425 33 V N 4.125 124.050 119.914 0.018 0.000 2.732 33 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 33 V C -0.438 175.652 176.094 -0.007 0.000 1.053 33 V CA -0.600 61.692 62.300 -0.012 0.000 0.957 33 V CB 2.059 33.871 31.823 -0.018 0.000 1.018 33 V HN 0.586 nan 8.190 nan 0.000 0.452 34 V N 1.726 121.613 119.914 -0.045 0.000 2.733 34 V HA 0.945 5.065 4.120 -0.000 0.000 0.306 34 V C 0.131 176.127 176.094 -0.163 0.000 1.084 34 V CA 0.036 62.303 62.300 -0.054 0.000 0.905 34 V CB 1.987 33.788 31.823 -0.038 0.000 1.010 34 V HN 1.136 nan 8.190 nan 0.000 0.424 35 G N 2.253 110.983 108.800 -0.117 0.000 2.720 35 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 35 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 35 G C -0.332 174.581 174.900 0.022 0.000 1.437 35 G CA 0.047 45.044 45.100 -0.171 0.000 0.886 35 G HN 0.649 nan 8.290 nan 0.000 0.509 36 D N -0.670 119.757 120.400 0.045 0.000 2.327 36 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 36 D C 1.096 177.464 176.300 0.114 0.000 0.989 36 D CA -0.138 54.019 54.000 0.261 0.000 0.873 36 D CB 0.130 41.160 40.800 0.383 0.000 0.955 36 D HN 0.600 nan 8.370 nan 0.000 0.515 37 R N -0.704 119.823 120.500 0.046 0.000 3.591 37 R HA -0.108 4.232 4.340 -0.000 0.000 0.323 37 R C 0.378 176.693 176.300 0.026 0.000 1.141 37 R CA 0.523 56.639 56.100 0.028 0.000 0.834 37 R CB -1.970 28.351 30.300 0.035 0.000 1.453 37 R HN 0.246 nan 8.270 nan 0.000 0.479 38 Q N -0.970 118.844 119.800 0.024 0.000 2.322 38 Q HA 0.194 4.534 4.340 -0.000 0.000 0.250 38 Q C 1.194 177.198 176.000 0.006 0.000 0.853 38 Q CA 1.267 57.083 55.803 0.022 0.000 0.951 38 Q CB 1.840 30.600 28.738 0.037 0.000 1.114 38 Q HN 0.562 nan 8.270 nan 0.000 0.523 39 G N 1.238 110.032 108.800 -0.010 0.000 2.363 39 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.213 39 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.213 39 G C -0.327 174.546 174.900 -0.045 0.000 1.028 39 G CA -0.725 44.363 45.100 -0.021 0.000 0.822 39 G HN -0.015 nan 8.290 nan 0.000 0.536 40 R N 0.121 120.576 120.500 -0.075 0.000 2.480 40 R HA 0.725 5.065 4.340 -0.000 0.000 0.306 40 R C -0.379 175.788 176.300 -0.221 0.000 0.958 40 R CA -0.563 55.449 56.100 -0.146 0.000 0.861 40 R CB 2.593 32.789 30.300 -0.173 0.000 1.171 40 R HN 0.516 nan 8.270 nan 0.000 0.445 41 V N -1.273 118.517 119.914 -0.207 0.000 3.216 41 V HA 0.950 5.070 4.120 -0.000 0.000 0.302 41 V C -0.455 175.528 176.094 -0.186 0.000 1.286 41 V CA -1.062 61.114 62.300 -0.207 0.000 1.048 41 V CB 2.211 33.955 31.823 -0.132 0.000 1.081 41 V HN 0.838 nan 8.190 nan 0.000 0.442 42 G N 0.894 109.592 108.800 -0.170 0.000 2.746 42 G HA2 0.655 4.615 3.960 -0.000 0.000 0.297 42 G HA3 0.655 4.615 3.960 -0.000 0.000 0.297 42 G C -2.244 172.589 174.900 -0.111 0.000 1.426 42 G CA -0.758 44.260 45.100 -0.137 0.000 0.989 42 G HN 1.022 nan 8.290 nan 0.000 0.520 43 L N 1.429 122.575 121.223 -0.129 0.000 2.317 43 L HA 0.913 5.253 4.340 -0.000 0.000 0.281 43 L C 0.341 177.148 176.870 -0.106 0.000 1.024 43 L CA -0.400 54.356 54.840 -0.140 0.000 0.810 43 L CB 1.896 43.805 42.059 -0.250 0.000 1.240 43 L HN 0.800 nan 8.230 nan 0.000 0.427 44 G N 3.577 112.357 108.800 -0.033 0.000 2.739 44 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 44 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 44 G C -2.056 172.908 174.900 0.107 0.000 1.478 44 G CA -0.315 44.811 45.100 0.043 0.000 1.062 44 G HN 0.358 nan 8.290 nan 0.000 0.532 45 F N 2.722 122.582 119.950 -0.151 0.000 2.426 45 F HA 0.765 5.291 4.527 -0.000 0.000 0.348 45 F C 0.295 175.945 175.800 -0.250 0.000 1.124 45 F CA -1.095 56.830 58.000 -0.125 0.000 1.008 45 F CB 2.167 41.141 39.000 -0.043 0.000 1.139 45 F HN 0.598 nan 8.300 nan 0.000 0.452 46 G N 5.094 113.539 108.800 -0.592 0.000 2.707 46 G HA2 0.573 4.533 3.960 -0.000 0.000 0.299 46 G HA3 0.573 4.533 3.960 -0.000 0.000 0.299 46 G C -1.732 172.905 174.900 -0.439 0.000 1.442 46 G CA -0.840 43.983 45.100 -0.461 0.000 1.009 46 G HN 0.462 nan 8.290 nan 0.000 0.515 47 K N 0.405 120.606 120.400 -0.332 0.000 2.207 47 K HA 0.915 5.235 4.320 -0.000 0.000 0.255 47 K C -0.098 176.479 176.600 -0.038 0.000 0.941 47 K CA -0.329 55.844 56.287 -0.190 0.000 0.825 47 K CB 2.471 34.867 32.500 -0.175 0.000 1.119 47 K HN 0.953 nan 8.250 nan 0.000 0.430 48 A N 1.920 124.761 122.820 0.035 0.000 2.567 48 A HA 0.459 4.779 4.320 -0.000 0.000 0.291 48 A C -2.506 175.149 177.584 0.118 0.000 1.048 48 A CA -1.141 50.935 52.037 0.065 0.000 0.661 48 A CB 0.485 19.512 19.000 0.045 0.000 1.288 48 A HN 0.466 nan 8.150 nan 0.000 0.424 49 P HA 0.035 nan 4.420 nan 0.000 0.234 49 P C 0.049 177.392 177.300 0.071 0.000 1.162 49 P CA 1.688 64.864 63.100 0.127 0.000 0.759 49 P CB 0.325 32.070 31.700 0.075 0.000 0.813 50 E N -2.889 117.279 120.200 -0.054 0.000 2.407 50 E HA 0.181 4.531 4.350 -0.000 0.000 0.279 50 E C 0.727 177.097 176.600 -0.383 0.000 1.012 50 E CA -0.566 55.638 56.400 -0.328 0.000 0.800 50 E CB 0.696 30.276 29.700 -0.200 0.000 1.276 50 E HN -0.372 nan 8.360 nan 0.000 0.452 51 V N 2.492 122.042 119.914 -0.607 0.000 2.214 51 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 51 V C -1.164 174.837 176.094 -0.155 0.000 1.047 51 V CA 2.170 64.260 62.300 -0.351 0.000 0.998 51 V CB -1.603 30.029 31.823 -0.318 0.000 0.633 51 V HN 0.640 nan 8.190 nan 0.000 0.446 52 P HA -0.203 nan 4.420 nan 0.000 0.216 52 P C 2.014 179.287 177.300 -0.045 0.000 1.167 52 P CA 1.723 64.780 63.100 -0.073 0.000 0.914 52 P CB -0.164 31.492 31.700 -0.074 0.000 0.793 53 L N -1.127 120.066 121.223 -0.050 0.000 1.971 53 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 53 L C 2.580 179.456 176.870 0.011 0.000 1.072 53 L CA 2.045 56.875 54.840 -0.015 0.000 0.758 53 L CB -1.452 40.599 42.059 -0.014 0.000 0.889 53 L HN -0.043 nan 8.230 nan 0.000 0.433 54 A N -0.180 122.639 122.820 -0.003 0.000 1.884 54 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 54 A C 2.283 179.880 177.584 0.020 0.000 1.197 54 A CA 2.487 54.528 52.037 0.007 0.000 0.637 54 A CB -1.157 17.846 19.000 0.004 0.000 0.827 54 A HN 0.264 nan 8.150 nan 0.000 0.450 55 V N -0.003 119.920 119.914 0.016 0.000 2.332 55 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 55 V C 2.704 178.834 176.094 0.061 0.000 1.055 55 V CA 2.215 64.535 62.300 0.034 0.000 1.038 55 V CB -0.983 30.853 31.823 0.022 0.000 0.651 55 V HN 0.659 nan 8.190 nan 0.000 0.450 56 Q N 1.109 120.941 119.800 0.054 0.000 1.956 56 Q HA -0.266 4.074 4.340 -0.000 0.000 0.208 56 Q C 2.349 178.431 176.000 0.138 0.000 0.998 56 Q CA 2.243 58.088 55.803 0.070 0.000 0.855 56 Q CB -0.352 28.409 28.738 0.038 0.000 0.928 56 Q HN 0.654 nan 8.270 nan 0.000 0.418 57 K N 0.137 120.643 120.400 0.175 0.000 2.107 57 K HA -0.229 4.091 4.320 -0.000 0.000 0.211 57 K C 2.142 179.020 176.600 0.463 0.000 1.049 57 K CA 1.517 58.013 56.287 0.348 0.000 0.927 57 K CB -0.409 32.338 32.500 0.412 0.000 0.714 57 K HN 0.314 nan 8.250 nan 0.000 0.452 58 A N 1.404 124.379 122.820 0.258 0.000 1.881 58 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 58 A C 2.498 180.217 177.584 0.224 0.000 1.215 58 A CA 2.445 54.600 52.037 0.196 0.000 0.648 58 A CB -1.671 17.387 19.000 0.097 0.000 0.832 58 A HN 0.489 nan 8.150 nan 0.000 0.455 59 G N -1.935 106.972 108.800 0.179 0.000 2.446 59 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 59 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 59 G C 1.550 176.566 174.900 0.194 0.000 1.168 59 G CA 1.473 46.669 45.100 0.160 0.000 0.771 59 G HN 0.609 nan 8.290 nan 0.000 0.551 60 Y N 1.101 121.429 120.300 0.046 0.000 2.081 60 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 60 Y C 2.598 178.451 175.900 -0.079 0.000 1.163 60 Y CA 1.419 59.484 58.100 -0.058 0.000 1.135 60 Y CB -0.908 37.446 38.460 -0.176 0.000 0.970 60 Y HN 0.336 nan 8.280 nan 0.000 0.498 61 Y N -0.155 120.029 120.300 -0.194 0.000 2.181 61 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 61 Y C 2.809 178.619 175.900 -0.150 0.000 1.146 61 Y CA 1.536 59.476 58.100 -0.267 0.000 1.164 61 Y CB -1.197 37.184 38.460 -0.132 0.000 0.982 61 Y HN 0.206 nan 8.280 nan 0.000 0.515 62 A N 0.739 123.618 122.820 0.098 0.000 1.903 62 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 62 A C 2.247 179.826 177.584 -0.008 0.000 1.191 62 A CA 2.339 54.396 52.037 0.033 0.000 0.638 62 A CB -0.695 18.335 19.000 0.050 0.000 0.823 62 A HN 0.479 nan 8.150 nan 0.000 0.451 63 R N -1.354 119.161 120.500 0.025 0.000 2.092 63 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 63 R C 2.471 178.765 176.300 -0.009 0.000 1.119 63 R CA 1.301 57.427 56.100 0.043 0.000 0.970 63 R CB -0.319 30.070 30.300 0.149 0.000 0.864 63 R HN 0.572 nan 8.270 nan 0.000 0.440 64 R N 1.267 121.718 120.500 -0.082 0.000 2.117 64 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 64 R C 0.241 176.503 176.300 -0.062 0.000 1.143 64 R CA 1.726 57.760 56.100 -0.110 0.000 0.968 64 R CB -0.112 30.043 30.300 -0.241 0.000 0.863 64 R HN 0.065 nan 8.270 nan 0.000 0.444 65 N N 0.061 118.726 118.700 -0.060 0.000 2.776 65 N HA 0.199 4.939 4.740 -0.000 0.000 0.245 65 N C -1.378 174.084 175.510 -0.081 0.000 1.121 65 N CA -0.300 52.713 53.050 -0.062 0.000 0.852 65 N CB 0.564 39.014 38.487 -0.062 0.000 1.142 65 N HN 0.012 nan 8.380 nan 0.000 0.514 66 M N 1.343 120.896 119.600 -0.078 0.000 2.662 66 M HA 0.503 4.983 4.480 -0.000 0.000 0.310 66 M C -1.034 175.215 176.300 -0.086 0.000 1.204 66 M CA -1.272 53.966 55.300 -0.105 0.000 0.891 66 M CB 2.193 34.708 32.600 -0.140 0.000 1.732 66 M HN 0.085 nan 8.290 nan 0.000 0.467 67 V N 1.616 121.474 119.914 -0.094 0.000 2.735 67 V HA 0.349 4.469 4.120 -0.000 0.000 0.310 67 V C -0.784 175.272 176.094 -0.062 0.000 1.061 67 V CA -0.532 61.727 62.300 -0.068 0.000 0.913 67 V CB 2.237 34.021 31.823 -0.065 0.000 1.005 67 V HN 0.927 nan 8.190 nan 0.000 0.428 68 E N 5.183 125.359 120.200 -0.041 0.000 1.852 68 E HA 0.265 4.615 4.350 -0.000 0.000 0.276 68 E C -0.660 175.927 176.600 -0.023 0.000 1.163 68 E CA -0.410 55.972 56.400 -0.030 0.000 1.117 68 E CB 0.640 30.329 29.700 -0.018 0.000 1.124 68 E HN 0.397 nan 8.360 nan 0.000 0.458 69 V N 5.409 125.305 119.914 -0.030 0.000 2.400 69 V HA 0.084 4.204 4.120 -0.000 0.000 0.263 69 V C -1.693 174.397 176.094 -0.007 0.000 1.026 69 V CA -1.163 61.127 62.300 -0.018 0.000 1.077 69 V CB -0.196 31.611 31.823 -0.025 0.000 1.054 69 V HN 0.656 nan 8.190 nan 0.000 0.477 70 P HA 0.266 nan 4.420 nan 0.000 0.266 70 P C 0.015 177.318 177.300 0.006 0.000 1.586 70 P CA -0.172 62.929 63.100 0.001 0.000 1.088 70 P CB 0.482 32.181 31.700 -0.003 0.000 1.584 71 L N 2.411 123.637 121.223 0.005 0.000 2.456 71 L HA 0.210 4.550 4.340 -0.000 0.000 0.246 71 L C 1.137 178.011 176.870 0.007 0.000 1.238 71 L CA -0.018 54.827 54.840 0.008 0.000 0.826 71 L CB -0.164 41.899 42.059 0.006 0.000 1.150 71 L HN 0.359 nan 8.230 nan 0.000 0.514 72 Q N 0.555 120.360 119.800 0.009 0.000 3.400 72 Q HA 0.177 4.517 4.340 -0.000 0.000 0.232 72 Q C -0.851 175.153 176.000 0.008 0.000 0.696 72 Q CA -0.052 55.754 55.803 0.006 0.000 0.961 72 Q CB 0.550 29.291 28.738 0.005 0.000 1.545 72 Q HN 0.822 nan 8.270 nan 0.000 0.371 73 N N -0.847 117.857 118.700 0.007 0.000 3.247 73 N HA -0.120 4.620 4.740 -0.000 0.000 0.220 73 N C 0.352 175.866 175.510 0.008 0.000 1.027 73 N CA 0.255 53.309 53.050 0.007 0.000 0.997 73 N CB -0.459 38.032 38.487 0.007 0.000 1.074 73 N HN 0.600 nan 8.380 nan 0.000 0.523 74 G N -0.563 108.242 108.800 0.008 0.000 2.143 74 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 74 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 74 G C 0.186 175.091 174.900 0.008 0.000 0.991 74 G CA 1.467 46.572 45.100 0.007 0.000 0.689 74 G HN 0.571 nan 8.290 nan 0.000 0.522 75 T N -1.531 113.030 114.554 0.010 0.000 2.101 75 T HA 0.798 5.148 4.350 -0.000 0.000 0.186 75 T C -0.154 174.557 174.700 0.018 0.000 0.743 75 T CA 0.342 62.450 62.100 0.013 0.000 1.232 75 T CB 0.923 69.799 68.868 0.014 0.000 2.686 75 T HN 0.569 nan 8.240 nan 0.000 0.449 76 I N 1.446 122.032 120.570 0.028 0.000 2.827 76 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 76 I C -1.650 174.511 176.117 0.073 0.000 1.235 76 I CA -2.571 58.758 61.300 0.048 0.000 1.021 76 I CB 2.983 41.011 38.000 0.045 0.000 1.259 76 I HN 0.453 nan 8.210 nan 0.000 0.427 77 P HA -0.096 nan 4.420 nan 0.000 0.214 77 P C -0.370 177.031 177.300 0.168 0.000 1.162 77 P CA 1.657 64.808 63.100 0.086 0.000 0.879 77 P CB 0.066 31.770 31.700 0.007 0.000 0.786 78 H N -1.973 117.095 119.070 -0.002 0.000 2.941 78 H HA 0.585 5.141 4.556 -0.000 0.000 0.344 78 H C -0.850 174.477 175.328 -0.001 0.000 1.235 78 H CA -1.676 54.371 56.048 -0.001 0.000 1.149 78 H CB -0.004 29.757 29.762 -0.001 0.000 1.885 78 H HN -0.149 nan 8.280 nan 0.000 0.558 79 E N 1.637 121.810 120.200 -0.045 0.000 2.259 79 E HA 0.514 4.864 4.350 -0.000 0.000 0.281 79 E C 0.273 176.732 176.600 -0.235 0.000 1.027 79 E CA -0.602 55.728 56.400 -0.116 0.000 0.838 79 E CB 1.164 30.838 29.700 -0.043 0.000 1.066 79 E HN 0.676 nan 8.360 nan 0.000 0.401 80 I N -2.287 118.155 120.570 -0.214 0.000 2.969 80 I HA 0.642 4.812 4.170 -0.000 0.000 0.307 80 I C -0.985 175.073 176.117 -0.100 0.000 1.149 80 I CA -1.192 59.989 61.300 -0.198 0.000 1.008 80 I CB 2.510 40.350 38.000 -0.266 0.000 1.232 80 I HN 0.354 nan 8.210 nan 0.000 0.435 81 E N 2.931 123.089 120.200 -0.069 0.000 2.272 81 E HA 0.721 5.071 4.350 -0.000 0.000 0.269 81 E C -1.583 175.005 176.600 -0.019 0.000 0.877 81 E CA -0.958 55.421 56.400 -0.036 0.000 0.755 81 E CB 3.425 33.110 29.700 -0.025 0.000 1.192 81 E HN 0.432 nan 8.360 nan 0.000 0.422 82 V N 2.532 122.446 119.914 -0.001 0.000 2.711 82 V HA 0.167 4.287 4.120 -0.000 0.000 0.304 82 V C -1.201 174.920 176.094 0.046 0.000 1.097 82 V CA -0.743 61.571 62.300 0.023 0.000 0.906 82 V CB 2.137 33.977 31.823 0.028 0.000 1.015 82 V HN 0.637 nan 8.190 nan 0.000 0.427 83 E N 4.799 125.030 120.200 0.050 0.000 2.109 83 E HA 0.427 4.777 4.350 -0.000 0.000 0.278 83 E C -1.255 175.414 176.600 0.116 0.000 0.954 83 E CA -0.369 56.064 56.400 0.055 0.000 0.779 83 E CB 1.967 31.674 29.700 0.011 0.000 1.093 83 E HN 0.487 nan 8.360 nan 0.000 0.401 84 F N 3.336 123.279 119.950 -0.011 0.000 2.427 84 F HA 0.520 5.047 4.527 -0.000 0.000 0.348 84 F C 0.728 176.504 175.800 -0.039 0.000 1.125 84 F CA 0.250 58.241 58.000 -0.015 0.000 0.989 84 F CB 0.705 39.711 39.000 0.010 0.000 1.165 84 F HN 0.698 nan 8.300 nan 0.000 0.442 85 G N 4.073 112.452 108.800 -0.701 0.000 2.527 85 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.268 85 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.268 85 G C 0.478 175.231 174.900 -0.245 0.000 1.175 85 G CA 0.068 44.832 45.100 -0.559 0.000 0.962 85 G HN 1.637 nan 8.290 nan 0.000 0.560 86 A N -0.306 122.408 122.820 -0.176 0.000 2.370 86 A HA 0.633 4.952 4.320 -0.000 0.000 0.238 86 A C 0.895 178.446 177.584 -0.055 0.000 1.289 86 A CA 1.508 53.486 52.037 -0.099 0.000 0.885 86 A CB -0.205 18.744 19.000 -0.085 0.000 0.961 86 A HN 1.558 nan 8.150 nan 0.000 0.499 87 S N 0.336 116.014 115.700 -0.036 0.000 2.596 87 S HA 0.439 4.909 4.470 -0.000 0.000 0.318 87 S C -0.419 174.200 174.600 0.033 0.000 1.097 87 S CA -0.654 57.553 58.200 0.012 0.000 1.080 87 S CB 1.553 64.782 63.200 0.049 0.000 0.991 87 S HN 0.468 nan 8.310 nan 0.000 0.471 88 K N 2.821 123.232 120.400 0.019 0.000 2.138 88 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 88 K C -1.304 175.307 176.600 0.020 0.000 0.965 88 K CA -0.689 55.610 56.287 0.020 0.000 0.868 88 K CB 1.034 33.537 32.500 0.005 0.000 1.083 88 K HN 0.647 nan 8.250 nan 0.000 0.443 89 I N 3.729 124.310 120.570 0.019 0.000 2.569 89 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 89 I C -1.422 174.692 176.117 -0.005 0.000 1.088 89 I CA -0.944 60.362 61.300 0.009 0.000 1.047 89 I CB 1.948 39.957 38.000 0.014 0.000 1.237 89 I HN 0.312 nan 8.210 nan 0.000 0.421 90 V N 7.844 127.753 119.914 -0.009 0.000 2.435 90 V HA 0.459 4.579 4.120 -0.000 0.000 0.290 90 V C -0.716 175.365 176.094 -0.023 0.000 1.030 90 V CA -0.600 61.689 62.300 -0.019 0.000 0.881 90 V CB 1.641 33.455 31.823 -0.015 0.000 0.983 90 V HN 0.371 nan 8.190 nan 0.000 0.445 91 L N 5.981 127.182 121.223 -0.037 0.000 2.342 91 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 91 L C -0.146 176.699 176.870 -0.041 0.000 0.997 91 L CA -0.355 54.462 54.840 -0.038 0.000 0.838 91 L CB 1.372 43.402 42.059 -0.050 0.000 1.224 91 L HN 0.543 nan 8.230 nan 0.000 0.416 92 K N 5.316 125.702 120.400 -0.024 0.000 2.426 92 K HA 0.518 4.838 4.320 -0.000 0.000 0.254 92 K C -2.556 174.040 176.600 -0.005 0.000 0.936 92 K CA -1.699 54.578 56.287 -0.016 0.000 0.801 92 K CB 2.610 35.103 32.500 -0.012 0.000 1.139 92 K HN 0.230 nan 8.250 nan 0.000 0.424 93 P HA 0.054 nan 4.420 nan 0.000 0.271 93 P C -1.077 176.229 177.300 0.009 0.000 1.216 93 P CA -0.196 62.910 63.100 0.011 0.000 0.771 93 P CB 1.156 32.870 31.700 0.023 0.000 0.864 94 A N 3.030 125.855 122.820 0.008 0.000 2.311 94 A HA 0.688 5.008 4.320 -0.000 0.000 0.334 94 A C 0.141 177.730 177.584 0.008 0.000 1.139 94 A CA -0.710 51.331 52.037 0.007 0.000 0.830 94 A CB 0.739 19.742 19.000 0.005 0.000 1.234 94 A HN 0.596 nan 8.150 nan 0.000 0.483 95 A N 1.692 124.516 122.820 0.007 0.000 2.483 95 A HA 0.542 4.862 4.320 -0.000 0.000 0.238 95 A C -2.312 175.276 177.584 0.006 0.000 1.070 95 A CA -0.956 51.085 52.037 0.007 0.000 0.770 95 A CB -0.836 18.168 19.000 0.006 0.000 1.008 95 A HN 0.581 nan 8.150 nan 0.000 0.497 96 P HA 0.203 nan 4.420 nan 0.000 0.264 96 P C 0.577 177.880 177.300 0.005 0.000 1.179 96 P CA 2.169 65.272 63.100 0.006 0.000 0.763 96 P CB 0.268 31.971 31.700 0.006 0.000 0.806 97 G N 1.551 110.354 108.800 0.005 0.000 2.636 97 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.261 97 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.261 97 G C 0.333 175.236 174.900 0.004 0.000 1.018 97 G CA 0.155 45.258 45.100 0.005 0.000 1.308 97 G HN 0.523 nan 8.290 nan 0.000 0.514 98 T N -0.482 114.075 114.554 0.004 0.000 3.719 98 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 98 T C 1.157 175.860 174.700 0.004 0.000 0.963 98 T CA 1.620 63.722 62.100 0.004 0.000 1.154 98 T CB 0.288 69.158 68.868 0.004 0.000 1.123 98 T HN 2.501 nan 8.240 nan 0.000 0.448 99 G N 0.610 109.412 108.800 0.004 0.000 2.459 99 G HA2 0.089 4.049 3.960 -0.000 0.000 0.685 99 G HA3 0.089 4.049 3.960 -0.000 0.000 0.685 99 G C -1.205 173.696 174.900 0.003 0.000 1.303 99 G CA -0.543 44.559 45.100 0.004 0.000 0.907 99 G HN 0.484 nan 8.290 nan 0.000 0.632 100 V N 2.666 122.582 119.914 0.003 0.000 2.218 100 V HA 0.367 4.487 4.120 -0.000 0.000 0.261 100 V C 1.104 177.200 176.094 0.002 0.000 1.142 100 V CA -0.666 61.635 62.300 0.002 0.000 0.965 100 V CB 0.664 32.488 31.823 0.002 0.000 1.190 100 V HN 0.966 nan 8.190 nan 0.000 0.478 101 I N 2.214 122.784 120.570 0.002 0.000 2.379 101 I HA 0.822 4.992 4.170 -0.000 0.000 0.290 101 I C -0.041 176.076 176.117 0.001 0.000 1.063 101 I CA 0.525 61.826 61.300 0.002 0.000 1.351 101 I CB 0.397 38.398 38.000 0.002 0.000 1.410 101 I HN 0.509 nan 8.210 nan 0.000 0.505 102 A N 4.527 127.348 122.820 0.002 0.000 2.540 102 A HA 0.769 5.089 4.320 -0.000 0.000 0.291 102 A C -0.223 177.364 177.584 0.004 0.000 1.083 102 A CA -0.268 51.770 52.037 0.002 0.000 0.650 102 A CB 0.501 19.501 19.000 -0.000 0.000 1.292 102 A HN 1.026 nan 8.150 nan 0.000 0.435 103 G N -1.120 107.683 108.800 0.005 0.000 2.580 103 G HA2 0.604 4.564 3.960 -0.000 0.000 0.278 103 G HA3 0.604 4.564 3.960 -0.000 0.000 0.278 103 G C 1.190 176.094 174.900 0.008 0.000 1.212 103 G CA 0.492 45.596 45.100 0.007 0.000 0.939 103 G HN 1.948 nan 8.290 nan 0.000 0.513 104 A N -0.346 122.481 122.820 0.011 0.000 1.870 104 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 104 A C 2.619 180.210 177.584 0.012 0.000 1.286 104 A CA 2.917 54.962 52.037 0.013 0.000 0.682 104 A CB -1.189 17.822 19.000 0.018 0.000 0.844 104 A HN 0.845 nan 8.150 nan 0.000 0.460 105 V N 1.529 121.451 119.914 0.013 0.000 2.215 105 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 105 V C 0.212 176.307 176.094 0.001 0.000 1.054 105 V CA 2.785 65.091 62.300 0.010 0.000 1.012 105 V CB -2.094 29.738 31.823 0.014 0.000 0.639 105 V HN 0.560 nan 8.190 nan 0.000 0.448 106 P HA -0.211 nan 4.420 nan 0.000 0.215 106 P C 1.657 178.953 177.300 -0.006 0.000 1.153 106 P CA 1.902 64.999 63.100 -0.005 0.000 0.853 106 P CB -0.094 31.605 31.700 -0.002 0.000 0.788 107 R N 0.421 120.920 120.500 -0.001 0.000 2.127 107 R HA -0.177 4.163 4.340 -0.000 0.000 0.228 107 R C 2.327 178.626 176.300 -0.002 0.000 1.125 107 R CA 2.224 58.324 56.100 -0.000 0.000 0.904 107 R CB -1.333 28.969 30.300 0.003 0.000 0.831 107 R HN 0.018 nan 8.270 nan 0.000 0.431 108 A N 1.197 124.019 122.820 0.002 0.000 1.906 108 A HA -0.346 3.974 4.320 -0.000 0.000 0.236 108 A C 2.225 179.805 177.584 -0.007 0.000 1.793 108 A CA 2.593 54.631 52.037 0.002 0.000 0.813 108 A CB -1.414 17.590 19.000 0.006 0.000 0.841 108 A HN 0.560 nan 8.150 nan 0.000 0.491 109 I N -0.589 119.972 120.570 -0.015 0.000 2.103 109 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 109 I C 2.494 178.594 176.117 -0.028 0.000 1.036 109 I CA 2.113 63.396 61.300 -0.029 0.000 1.300 109 I CB -0.500 37.476 38.000 -0.039 0.000 1.010 109 I HN 0.414 nan 8.210 nan 0.000 0.406 110 L N -0.100 121.111 121.223 -0.020 0.000 2.201 110 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 110 L C 2.463 179.326 176.870 -0.012 0.000 1.105 110 L CA 1.224 56.053 54.840 -0.017 0.000 0.775 110 L CB -0.593 41.459 42.059 -0.012 0.000 0.913 110 L HN 0.358 nan 8.230 nan 0.000 0.440 111 E N 0.374 120.569 120.200 -0.007 0.000 2.017 111 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 111 E C 2.278 178.876 176.600 -0.003 0.000 0.997 111 E CA 1.152 57.551 56.400 -0.001 0.000 0.804 111 E CB -0.085 29.617 29.700 0.003 0.000 0.757 111 E HN 0.434 nan 8.360 nan 0.000 0.448 112 L N 0.307 121.526 121.223 -0.007 0.000 2.191 112 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 112 L C 2.421 179.274 176.870 -0.028 0.000 1.103 112 L CA 0.701 55.534 54.840 -0.010 0.000 0.769 112 L CB -0.588 41.461 42.059 -0.017 0.000 0.908 112 L HN 0.124 nan 8.230 nan 0.000 0.438 113 A N 0.269 123.069 122.820 -0.033 0.000 2.172 113 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 113 A C 1.744 179.315 177.584 -0.021 0.000 1.154 113 A CA 0.893 52.907 52.037 -0.039 0.000 0.701 113 A CB -0.622 18.355 19.000 -0.038 0.000 0.789 113 A HN 0.571 nan 8.150 nan 0.000 0.465 114 G N -1.075 107.719 108.800 -0.010 0.000 2.212 114 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.255 114 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.255 114 G C 0.028 174.929 174.900 0.000 0.000 1.062 114 G CA 0.103 45.203 45.100 -0.000 0.000 0.815 114 G HN 0.907 nan 8.290 nan 0.000 0.497 115 V N -1.019 118.894 119.914 -0.002 0.000 3.134 115 V HA 0.878 4.998 4.120 -0.000 0.000 0.313 115 V C 1.137 177.233 176.094 0.003 0.000 1.069 115 V CA 0.451 62.752 62.300 0.001 0.000 1.048 115 V CB 1.675 33.497 31.823 -0.001 0.000 1.119 115 V HN 0.379 nan 8.190 nan 0.000 0.461 116 T N -0.986 113.571 114.554 0.004 0.000 3.172 116 T HA 0.143 4.493 4.350 -0.000 0.000 0.261 116 T C -0.408 174.294 174.700 0.005 0.000 0.854 116 T CA -0.058 62.045 62.100 0.005 0.000 0.848 116 T CB 0.352 69.223 68.868 0.006 0.000 1.267 116 T HN 0.703 nan 8.240 nan 0.000 0.581 117 D N 1.338 121.741 120.400 0.005 0.000 2.375 117 D HA 0.587 5.227 4.640 -0.000 0.000 0.259 117 D C -1.356 174.947 176.300 0.005 0.000 1.235 117 D CA -0.191 53.812 54.000 0.005 0.000 0.924 117 D CB 1.850 42.654 40.800 0.006 0.000 1.143 117 D HN 0.190 nan 8.370 nan 0.000 0.529 118 I N 1.328 121.899 120.570 0.003 0.000 2.722 118 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 118 I C -1.711 174.406 176.117 -0.001 0.000 1.267 118 I CA -0.518 60.782 61.300 0.001 0.000 1.036 118 I CB 2.041 40.040 38.000 -0.001 0.000 1.281 118 I HN 0.127 nan 8.210 nan 0.000 0.423 119 L N 6.653 127.875 121.223 -0.002 0.000 2.307 119 L HA 0.703 5.043 4.340 -0.000 0.000 0.282 119 L C 0.557 177.423 176.870 -0.006 0.000 1.051 119 L CA -0.286 54.552 54.840 -0.003 0.000 0.804 119 L CB 1.372 43.429 42.059 -0.003 0.000 1.197 119 L HN 0.783 nan 8.230 nan 0.000 0.431 120 T N -0.797 113.754 114.554 -0.005 0.000 2.586 120 T HA 0.754 5.104 4.350 -0.000 0.000 0.224 120 T C -0.601 174.096 174.700 -0.005 0.000 0.878 120 T CA -0.826 61.270 62.100 -0.007 0.000 1.153 120 T CB 1.297 70.162 68.868 -0.005 0.000 1.777 120 T HN 0.396 nan 8.240 nan 0.000 0.522 121 K N 0.624 121.022 120.400 -0.003 0.000 2.733 121 K HA 0.043 4.363 4.320 -0.000 0.000 0.603 121 K C -1.860 174.740 176.600 0.000 0.000 1.263 121 K CA 0.190 56.476 56.287 -0.002 0.000 1.059 121 K CB -0.832 31.666 32.500 -0.003 0.000 1.856 121 K HN 0.758 nan 8.250 nan 0.000 0.392 122 E N 4.258 124.460 120.200 0.003 0.000 2.313 122 E HA 0.483 4.833 4.350 -0.000 0.000 0.276 122 E C -0.105 176.497 176.600 0.004 0.000 1.031 122 E CA -0.458 55.946 56.400 0.006 0.000 0.857 122 E CB 0.895 30.600 29.700 0.009 0.000 1.040 122 E HN 0.421 nan 8.360 nan 0.000 0.408 123 L N 1.211 122.436 121.223 0.004 0.000 2.257 123 L HA 0.592 4.931 4.340 -0.000 0.000 0.257 123 L C 0.933 177.803 176.870 -0.000 0.000 1.033 123 L CA -0.654 54.187 54.840 0.000 0.000 0.835 123 L CB 1.514 43.572 42.059 -0.002 0.000 1.398 123 L HN 0.839 nan 8.230 nan 0.000 0.429 124 G N 0.606 109.402 108.800 -0.005 0.000 2.596 124 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.295 124 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.295 124 G C 0.053 174.947 174.900 -0.010 0.000 1.240 124 G CA 0.205 45.299 45.100 -0.011 0.000 0.985 124 G HN 0.779 nan 8.290 nan 0.000 0.555 125 S N 0.308 115.999 115.700 -0.014 0.000 2.488 125 S HA 0.427 4.897 4.470 -0.000 0.000 0.278 125 S C 1.173 175.773 174.600 -0.001 0.000 1.259 125 S CA 0.284 58.476 58.200 -0.014 0.000 1.061 125 S CB 0.372 63.556 63.200 -0.027 0.000 0.910 125 S HN 0.589 nan 8.310 nan 0.000 0.491 126 R N 3.591 124.091 120.500 0.001 0.000 2.752 126 R HA 0.151 4.491 4.340 -0.000 0.000 0.279 126 R C 0.220 176.526 176.300 0.010 0.000 1.212 126 R CA -0.270 55.834 56.100 0.008 0.000 1.169 126 R CB -0.239 30.065 30.300 0.006 0.000 1.286 126 R HN 0.562 nan 8.270 nan 0.000 0.564 127 N N 1.829 120.534 118.700 0.008 0.000 2.438 127 N HA -0.002 4.738 4.740 -0.000 0.000 0.267 127 N C -1.835 173.687 175.510 0.019 0.000 1.222 127 N CA -1.656 51.398 53.050 0.007 0.000 0.930 127 N CB 1.260 39.743 38.487 -0.008 0.000 1.083 127 N HN -0.071 nan 8.380 nan 0.000 0.476 128 P HA -0.225 nan 4.420 nan 0.000 0.210 128 P C 1.636 178.953 177.300 0.028 0.000 1.151 128 P CA 1.530 64.645 63.100 0.025 0.000 0.949 128 P CB 0.144 31.863 31.700 0.031 0.000 0.786 129 I N -0.930 119.640 120.570 -0.000 0.000 2.121 129 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 129 I C 2.004 178.180 176.117 0.098 0.000 1.047 129 I CA 1.893 63.175 61.300 -0.029 0.000 1.308 129 I CB -0.752 37.132 38.000 -0.193 0.000 1.015 129 I HN 0.080 nan 8.210 nan 0.000 0.410 130 N N 0.199 118.949 118.700 0.083 0.000 2.416 130 N HA -0.028 4.711 4.740 -0.000 0.000 0.177 130 N C 1.787 177.428 175.510 0.218 0.000 1.036 130 N CA 0.912 54.091 53.050 0.216 0.000 0.901 130 N CB 0.209 38.800 38.487 0.173 0.000 0.976 130 N HN 0.320 nan 8.380 nan 0.000 0.444 131 I N 1.617 122.255 120.570 0.114 0.000 2.353 131 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 131 I C 2.425 178.573 176.117 0.051 0.000 1.119 131 I CA 0.383 61.730 61.300 0.078 0.000 1.417 131 I CB -1.397 36.629 38.000 0.043 0.000 1.078 131 I HN -0.039 nan 8.210 nan 0.000 0.421 132 A N 0.984 123.830 122.820 0.043 0.000 1.844 132 A HA -0.281 4.039 4.320 -0.000 0.000 0.214 132 A C 2.192 179.733 177.584 -0.072 0.000 1.217 132 A CA 1.768 53.792 52.037 -0.022 0.000 0.644 132 A CB -1.582 17.397 19.000 -0.035 0.000 0.850 132 A HN 0.344 nan 8.150 nan 0.000 0.456 133 Y N 0.120 120.267 120.300 -0.256 0.000 2.172 133 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 133 Y C 2.872 178.519 175.900 -0.421 0.000 1.209 133 Y CA 1.452 59.256 58.100 -0.493 0.000 1.171 133 Y CB -0.841 37.013 38.460 -1.010 0.000 0.965 133 Y HN 0.390 nan 8.280 nan 0.000 0.520 134 A N -0.524 122.277 122.820 -0.031 0.000 1.828 134 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 134 A C 2.347 179.924 177.584 -0.011 0.000 1.203 134 A CA 2.433 54.499 52.037 0.048 0.000 0.614 134 A CB -1.409 17.661 19.000 0.117 0.000 0.844 134 A HN 0.400 nan 8.150 nan 0.000 0.445 135 T N 0.407 114.948 114.554 -0.021 0.000 2.653 135 T HA -0.232 4.117 4.350 -0.000 0.000 0.268 135 T C 2.018 176.683 174.700 -0.058 0.000 1.035 135 T CA 1.940 64.019 62.100 -0.035 0.000 1.154 135 T CB -0.381 68.465 68.868 -0.036 0.000 0.862 135 T HN 0.312 nan 8.240 nan 0.000 0.441 136 M N 1.107 120.649 119.600 -0.097 0.000 2.163 136 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 136 M C 2.249 178.501 176.300 -0.080 0.000 1.071 136 M CA 1.621 56.854 55.300 -0.113 0.000 1.093 136 M CB -1.311 31.179 32.600 -0.184 0.000 1.285 136 M HN 0.168 nan 8.290 nan 0.000 0.420 137 E N -0.055 120.097 120.200 -0.081 0.000 2.396 137 E HA -0.072 4.278 4.350 -0.000 0.000 0.200 137 E C 1.847 178.438 176.600 -0.016 0.000 1.023 137 E CA 1.008 57.384 56.400 -0.040 0.000 0.857 137 E CB -0.049 29.638 29.700 -0.023 0.000 0.775 137 E HN 0.495 nan 8.360 nan 0.000 0.525 138 A N 0.572 123.379 122.820 -0.022 0.000 1.844 138 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 138 A C 2.303 179.877 177.584 -0.016 0.000 1.221 138 A CA 0.521 52.545 52.037 -0.021 0.000 0.607 138 A CB -0.702 18.281 19.000 -0.028 0.000 0.878 138 A HN 0.186 nan 8.150 nan 0.000 0.451 139 L N -0.712 120.499 121.223 -0.021 0.000 1.997 139 L HA -0.251 4.088 4.340 -0.000 0.000 0.216 139 L C 2.714 179.585 176.870 0.002 0.000 1.074 139 L CA 2.035 56.869 54.840 -0.009 0.000 0.763 139 L CB -0.569 41.474 42.059 -0.027 0.000 0.890 139 L HN 0.447 nan 8.230 nan 0.000 0.434 140 R N 0.154 120.645 120.500 -0.015 0.000 2.350 140 R HA -0.196 4.144 4.340 -0.000 0.000 0.246 140 R C 1.178 177.486 176.300 0.013 0.000 1.182 140 R CA 1.213 57.307 56.100 -0.010 0.000 1.030 140 R CB 0.019 30.304 30.300 -0.025 0.000 0.861 140 R HN 0.517 nan 8.270 nan 0.000 0.483 141 Q N 0.069 119.887 119.800 0.030 0.000 2.182 141 Q HA 0.211 4.551 4.340 -0.000 0.000 0.270 141 Q C -0.915 175.167 176.000 0.137 0.000 0.861 141 Q CA -0.226 55.613 55.803 0.060 0.000 1.098 141 Q CB 0.932 29.696 28.738 0.044 0.000 1.188 141 Q HN 0.269 nan 8.270 nan 0.000 0.464 142 L N 1.579 122.886 121.223 0.138 0.000 2.292 142 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 142 L C 0.019 176.929 176.870 0.067 0.000 1.065 142 L CA -0.516 54.481 54.840 0.261 0.000 0.806 142 L CB 0.672 42.835 42.059 0.173 0.000 1.175 142 L HN -0.022 nan 8.230 nan 0.000 0.431 143 R N 1.204 121.608 120.500 -0.160 0.000 2.750 143 R HA 0.550 4.890 4.340 -0.000 0.000 0.281 143 R C -0.415 175.698 176.300 -0.312 0.000 0.972 143 R CA -0.699 55.263 56.100 -0.229 0.000 0.912 143 R CB 2.121 32.305 30.300 -0.194 0.000 1.187 143 R HN 0.700 nan 8.270 nan 0.000 0.464 144 T N -2.748 111.708 114.554 -0.163 0.000 2.945 144 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 144 T C 1.090 175.729 174.700 -0.101 0.000 1.025 144 T CA -0.888 61.137 62.100 -0.125 0.000 1.039 144 T CB 2.149 70.976 68.868 -0.069 0.000 1.068 144 T HN 0.572 nan 8.240 nan 0.000 0.497 145 K N 0.668 121.021 120.400 -0.078 0.000 2.173 145 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 145 K C 2.072 178.647 176.600 -0.043 0.000 1.046 145 K CA 1.515 57.769 56.287 -0.056 0.000 0.929 145 K CB -0.808 31.669 32.500 -0.038 0.000 0.720 145 K HN 0.739 nan 8.250 nan 0.000 0.453 146 A N 2.537 125.334 122.820 -0.039 0.000 1.830 146 A HA -0.226 4.094 4.320 -0.000 0.000 0.214 146 A C 1.511 179.076 177.584 -0.031 0.000 1.218 146 A CA 2.203 54.222 52.037 -0.030 0.000 0.628 146 A CB -1.134 17.851 19.000 -0.026 0.000 0.860 146 A HN 0.616 nan 8.150 nan 0.000 0.454 147 D N -0.188 120.191 120.400 -0.035 0.000 2.393 147 D HA -0.075 4.565 4.640 -0.000 0.000 0.220 147 D C 1.433 177.713 176.300 -0.033 0.000 0.974 147 D CA 1.096 55.077 54.000 -0.031 0.000 0.931 147 D CB -0.750 40.031 40.800 -0.031 0.000 0.889 147 D HN 0.207 nan 8.370 nan 0.000 0.512 148 V N 1.407 121.296 119.914 -0.042 0.000 2.283 148 V HA -0.179 3.941 4.120 -0.000 0.000 0.239 148 V C 2.386 178.465 176.094 -0.024 0.000 1.035 148 V CA 1.792 64.070 62.300 -0.038 0.000 1.018 148 V CB -0.671 31.121 31.823 -0.051 0.000 0.658 148 V HN 0.318 nan 8.190 nan 0.000 0.459 149 E N 1.147 121.334 120.200 -0.022 0.000 2.478 149 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 149 E C 2.111 178.703 176.600 -0.012 0.000 1.046 149 E CA 0.672 57.063 56.400 -0.015 0.000 0.870 149 E CB -0.400 29.292 29.700 -0.014 0.000 0.818 149 E HN 0.544 nan 8.360 nan 0.000 0.527 150 R N 1.413 121.905 120.500 -0.014 0.000 2.189 150 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 150 R C 1.753 178.048 176.300 -0.009 0.000 1.092 150 R CA 0.865 56.958 56.100 -0.011 0.000 0.989 150 R CB -0.013 30.279 30.300 -0.013 0.000 0.876 150 R HN 0.279 nan 8.270 nan 0.000 0.457 151 L N -0.269 120.948 121.223 -0.009 0.000 2.554 151 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 151 L C 0.922 177.789 176.870 -0.004 0.000 1.104 151 L CA 0.117 54.953 54.840 -0.006 0.000 0.866 151 L CB 0.149 42.205 42.059 -0.005 0.000 1.047 151 L HN 0.041 nan 8.230 nan 0.000 0.468 152 R N 0.246 120.743 120.500 -0.006 0.000 3.179 152 R HA 0.144 4.484 4.340 -0.000 0.000 0.317 152 R C 0.727 177.025 176.300 -0.004 0.000 1.331 152 R CA -0.336 55.762 56.100 -0.004 0.000 1.184 152 R CB 0.348 30.645 30.300 -0.005 0.000 1.408 152 R HN 0.113 nan 8.270 nan 0.000 0.598 153 K N 0.749 121.147 120.400 -0.003 0.000 2.260 153 K HA 0.120 4.440 4.320 -0.000 0.000 0.191 153 K C 0.865 177.464 176.600 -0.002 0.000 1.076 153 K CA 1.019 57.304 56.287 -0.003 0.000 1.077 153 K CB -0.488 32.010 32.500 -0.003 0.000 1.423 153 K HN 0.380 nan 8.250 nan 0.000 0.462 154 G N 1.073 109.873 108.800 -0.001 0.000 2.828 154 G HA2 0.166 4.126 3.960 -0.000 0.000 0.262 154 G HA3 0.166 4.126 3.960 -0.000 0.000 0.262 154 G C -0.165 174.735 174.900 -0.001 0.000 1.033 154 G CA 0.872 45.972 45.100 -0.001 0.000 1.248 154 G HN 0.691 nan 8.290 nan 0.000 0.551 155 E N 0.000 120.200 120.200 -0.000 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