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 2uu9_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 0.000 176.325 176.300 0.042 0.000 2.045 5 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 5 D CB 0.000 40.674 40.800 -0.210 0.000 0.688 6 F N 1.470 121.416 119.950 -0.007 0.000 2.399 6 F HA 0.361 4.888 4.527 0.000 0.000 0.342 6 F C 1.067 176.864 175.800 -0.005 0.000 1.106 6 F CA -0.443 57.552 58.000 -0.008 0.000 1.196 6 F CB 1.535 40.529 39.000 -0.010 0.000 1.163 6 F HN 0.132 nan 8.300 nan 0.000 0.547 7 E N 3.003 123.317 120.200 0.189 0.000 2.204 7 E HA 0.251 4.601 4.350 0.000 0.000 0.276 7 E C -1.355 175.265 176.600 0.033 0.000 0.974 7 E CA -0.649 55.802 56.400 0.084 0.000 0.815 7 E CB 1.323 31.055 29.700 0.052 0.000 1.119 7 E HN 0.678 nan 8.360 nan 0.000 0.393 8 E N 3.650 123.868 120.200 0.029 0.000 2.275 8 E HA 0.403 4.753 4.350 0.000 0.000 0.270 8 E C -1.272 175.333 176.600 0.009 0.000 0.882 8 E CA -1.068 55.337 56.400 0.008 0.000 0.758 8 E CB 2.139 31.854 29.700 0.025 0.000 1.195 8 E HN 0.186 nan 8.360 nan 0.000 0.419 9 K N 3.884 124.283 120.400 -0.000 0.000 2.318 9 K HA 0.448 4.768 4.320 0.000 0.000 0.249 9 K C -0.775 175.833 176.600 0.014 0.000 0.942 9 K CA -1.055 55.236 56.287 0.007 0.000 0.808 9 K CB 1.663 34.163 32.500 0.001 0.000 1.189 9 K HN 0.803 nan 8.250 nan 0.000 0.428 10 M N 4.339 123.954 119.600 0.025 0.000 2.180 10 M HA 0.261 4.741 4.480 0.000 0.000 0.350 10 M C 0.023 176.348 176.300 0.041 0.000 1.125 10 M CA -0.715 54.609 55.300 0.041 0.000 1.031 10 M CB 1.076 33.707 32.600 0.051 0.000 1.623 10 M HN 0.491 nan 8.290 nan 0.000 0.451 11 I N 3.374 123.973 120.570 0.047 0.000 2.163 11 I HA 0.043 4.213 4.170 0.000 0.000 0.240 11 I C 0.777 176.927 176.117 0.055 0.000 1.081 11 I CA 1.170 62.495 61.300 0.042 0.000 1.353 11 I CB -0.920 37.102 38.000 0.037 0.000 1.054 11 I HN 0.807 nan 8.210 nan 0.000 0.407 12 L N -0.102 121.172 121.223 0.084 0.000 2.794 12 L HA 0.525 4.865 4.340 0.000 0.000 0.261 12 L C -1.416 175.541 176.870 0.145 0.000 0.989 12 L CA -1.246 53.652 54.840 0.097 0.000 0.900 12 L CB 1.487 43.596 42.059 0.082 0.000 1.473 12 L HN 0.100 nan 8.230 nan 0.000 0.414 13 I N 0.320 120.974 120.570 0.139 0.000 2.533 13 I HA 0.886 5.056 4.170 0.000 0.000 0.290 13 I C -0.408 175.823 176.117 0.189 0.000 1.056 13 I CA -0.422 60.985 61.300 0.178 0.000 1.057 13 I CB 2.125 40.203 38.000 0.131 0.000 1.240 13 I HN 0.936 nan 8.210 nan 0.000 0.423 14 R N 3.826 124.468 120.500 0.237 0.000 2.867 14 R HA 0.697 5.037 4.340 0.000 0.000 0.268 14 R C -1.060 175.371 176.300 0.219 0.000 1.014 14 R CA -1.081 55.139 56.100 0.201 0.000 0.946 14 R CB 1.722 32.117 30.300 0.159 0.000 1.208 14 R HN 0.757 nan 8.270 nan 0.000 0.477 15 R N 1.745 122.319 120.500 0.123 0.000 2.272 15 R HA 0.194 4.534 4.340 0.000 0.000 0.323 15 R C -0.543 175.743 176.300 -0.022 0.000 1.002 15 R CA -0.280 55.784 56.100 -0.059 0.000 0.900 15 R CB 1.208 31.451 30.300 -0.095 0.000 1.151 15 R HN 0.922 nan 8.270 nan 0.000 0.507 16 T N 0.616 115.143 114.554 -0.046 0.000 2.771 16 T HA 0.734 5.084 4.350 0.000 0.000 0.290 16 T C 0.006 174.696 174.700 -0.017 0.000 1.005 16 T CA -0.428 61.670 62.100 -0.004 0.000 0.944 16 T CB 1.547 70.419 68.868 0.007 0.000 1.147 16 T HN 0.587 nan 8.240 nan 0.000 0.534 17 A N 0.906 123.692 122.820 -0.057 0.000 2.555 17 A HA 0.649 4.969 4.320 0.000 0.000 0.297 17 A C -0.384 177.096 177.584 -0.173 0.000 1.060 17 A CA -1.178 50.751 52.037 -0.181 0.000 0.710 17 A CB 1.211 20.061 19.000 -0.249 0.000 1.282 17 A HN 1.209 nan 8.150 nan 0.000 0.399 18 R N 1.912 122.288 120.500 -0.207 0.000 2.787 18 R HA 0.884 5.224 4.340 0.000 0.000 0.271 18 R C -0.915 175.281 176.300 -0.172 0.000 0.993 18 R CA -0.810 55.203 56.100 -0.145 0.000 0.993 18 R CB 1.113 31.351 30.300 -0.102 0.000 1.155 18 R HN 0.493 nan 8.270 nan 0.000 0.486 19 M N 2.154 121.682 119.600 -0.119 0.000 2.336 19 M HA 0.328 4.808 4.480 0.000 0.000 0.342 19 M C -0.716 175.535 176.300 -0.081 0.000 1.128 19 M CA -0.413 54.822 55.300 -0.109 0.000 1.016 19 M CB 1.619 34.169 32.600 -0.084 0.000 1.665 19 M HN 0.752 nan 8.290 nan 0.000 0.445 20 Q N 1.937 121.690 119.800 -0.078 0.000 2.377 20 Q HA 0.596 4.936 4.340 0.000 0.000 0.279 20 Q C -1.504 174.469 176.000 -0.045 0.000 1.049 20 Q CA -0.523 55.247 55.803 -0.054 0.000 0.825 20 Q CB 2.372 31.078 28.738 -0.053 0.000 1.401 20 Q HN 0.835 nan 8.270 nan 0.000 0.404 21 A N 1.141 123.941 122.820 -0.032 0.000 2.558 21 A HA 0.369 4.689 4.320 0.000 0.000 0.262 21 A C 1.156 178.726 177.584 -0.023 0.000 1.049 21 A CA 1.627 53.649 52.037 -0.024 0.000 0.804 21 A CB -1.255 17.734 19.000 -0.018 0.000 0.957 21 A HN 1.548 nan 8.150 nan 0.000 0.520 22 G N 1.141 109.927 108.800 -0.023 0.000 2.316 22 G HA2 0.386 4.346 3.960 0.000 0.000 0.203 22 G HA3 0.386 4.346 3.960 0.000 0.000 0.203 22 G C 1.157 176.043 174.900 -0.024 0.000 0.999 22 G CA 0.561 45.650 45.100 -0.018 0.000 0.649 22 G HN 2.923 nan 8.290 nan 0.000 0.489 23 G N -0.818 107.956 108.800 -0.044 0.000 2.356 23 G HA2 0.495 4.455 3.960 0.000 0.000 0.288 23 G HA3 0.495 4.455 3.960 0.000 0.000 0.288 23 G C -0.939 173.885 174.900 -0.127 0.000 1.302 23 G CA -0.236 44.826 45.100 -0.064 0.000 0.887 23 G HN 0.664 nan 8.290 nan 0.000 0.521 24 R N 0.069 120.449 120.500 -0.199 0.000 2.410 24 R HA 0.615 4.955 4.340 0.000 0.000 0.288 24 R C -0.265 175.722 176.300 -0.521 0.000 1.051 24 R CA -0.348 55.506 56.100 -0.409 0.000 1.021 24 R CB 1.062 31.004 30.300 -0.597 0.000 1.032 24 R HN 0.424 nan 8.270 nan 0.000 0.481 25 R N 2.927 123.114 120.500 -0.520 0.000 2.422 25 R HA 0.256 4.596 4.340 0.000 0.000 0.307 25 R C -0.870 175.210 176.300 -0.366 0.000 1.004 25 R CA -0.499 55.401 56.100 -0.334 0.000 0.882 25 R CB 0.969 31.185 30.300 -0.141 0.000 1.164 25 R HN 0.375 nan 8.270 nan 0.000 0.489 26 F N 1.390 121.281 119.950 -0.099 0.000 2.378 26 F HA 0.513 5.040 4.527 0.000 0.000 0.319 26 F C 1.168 176.814 175.800 -0.258 0.000 1.155 26 F CA -0.441 57.432 58.000 -0.211 0.000 1.157 26 F CB 0.599 39.416 39.000 -0.305 0.000 1.252 26 F HN 0.175 nan 8.300 nan 0.000 0.550 27 R N -0.265 120.107 120.500 -0.213 0.000 2.810 27 R HA 0.656 4.996 4.340 0.000 0.000 0.266 27 R C -2.028 173.932 176.300 -0.567 0.000 1.061 27 R CA -1.118 54.849 56.100 -0.223 0.000 0.943 27 R CB 2.093 32.360 30.300 -0.055 0.000 1.237 27 R HN 0.500 nan 8.270 nan 0.000 0.459 28 F N -0.751 119.239 119.950 0.067 0.000 2.561 28 F HA 0.487 5.014 4.527 0.000 0.000 0.313 28 F C 0.473 176.291 175.800 0.031 0.000 1.126 28 F CA -0.732 57.304 58.000 0.060 0.000 0.918 28 F CB 2.404 41.430 39.000 0.042 0.000 1.199 28 F HN 0.535 nan 8.300 nan 0.000 0.444 29 G N 1.062 110.013 108.800 0.250 0.000 2.379 29 G HA2 0.699 4.659 3.960 0.000 0.000 0.327 29 G HA3 0.699 4.659 3.960 0.000 0.000 0.327 29 G C -1.559 173.505 174.900 0.274 0.000 1.145 29 G CA -0.830 44.385 45.100 0.192 0.000 0.905 29 G HN 0.878 nan 8.290 nan 0.000 0.466 30 A N 2.717 125.632 122.820 0.159 0.000 2.353 30 A HA 0.633 4.953 4.320 0.000 0.000 0.299 30 A C -0.916 176.899 177.584 0.384 0.000 1.089 30 A CA -0.547 51.627 52.037 0.229 0.000 0.736 30 A CB 1.462 20.531 19.000 0.115 0.000 1.195 30 A HN 0.667 nan 8.150 nan 0.000 0.447 31 L N 4.372 125.828 121.223 0.387 0.000 2.262 31 L HA 0.601 4.941 4.340 0.000 0.000 0.288 31 L C -1.188 175.781 176.870 0.165 0.000 1.035 31 L CA -0.200 54.839 54.840 0.331 0.000 0.820 31 L CB 1.012 43.187 42.059 0.194 0.000 1.204 31 L HN 0.480 nan 8.230 nan 0.000 0.424 32 V N 5.480 125.473 119.914 0.133 0.000 2.588 32 V HA 0.488 4.608 4.120 0.000 0.000 0.304 32 V C 0.085 176.192 176.094 0.022 0.000 1.042 32 V CA -0.681 61.662 62.300 0.071 0.000 0.877 32 V CB 2.514 34.383 31.823 0.077 0.000 0.996 32 V HN 0.470 nan 8.190 nan 0.000 0.425 33 V N 4.393 124.303 119.914 -0.006 0.000 2.837 33 V HA 0.751 4.871 4.120 0.000 0.000 0.310 33 V C -0.259 175.792 176.094 -0.071 0.000 1.059 33 V CA -0.675 61.594 62.300 -0.051 0.000 1.004 33 V CB 1.926 33.716 31.823 -0.054 0.000 1.045 33 V HN 0.622 nan 8.190 nan 0.000 0.465 34 V N 1.476 121.306 119.914 -0.140 0.000 2.789 34 V HA 0.880 5.000 4.120 0.000 0.000 0.300 34 V C -0.221 175.628 176.094 -0.408 0.000 1.184 34 V CA 0.669 62.845 62.300 -0.207 0.000 0.930 34 V CB 1.600 33.323 31.823 -0.167 0.000 1.041 34 V HN 1.254 nan 8.190 nan 0.000 0.430 35 G N 3.668 112.241 108.800 -0.378 0.000 2.682 35 G HA2 0.578 4.538 3.960 0.000 0.000 0.290 35 G HA3 0.578 4.538 3.960 0.000 0.000 0.290 35 G C -0.754 174.029 174.900 -0.196 0.000 1.425 35 G CA 0.159 45.000 45.100 -0.433 0.000 0.807 35 G HN 0.856 nan 8.290 nan 0.000 0.482 36 D N -1.520 118.845 120.400 -0.059 0.000 2.402 36 D HA 0.072 4.712 4.640 0.000 0.000 0.216 36 D C 1.051 177.392 176.300 0.067 0.000 1.128 36 D CA -0.510 53.587 54.000 0.160 0.000 0.833 36 D CB 0.134 41.132 40.800 0.331 0.000 0.971 36 D HN 0.406 nan 8.370 nan 0.000 0.503 37 R N -0.068 120.438 120.500 0.009 0.000 3.741 37 R HA -0.229 4.111 4.340 0.000 0.000 0.292 37 R C -0.242 176.064 176.300 0.010 0.000 1.176 37 R CA 0.848 56.949 56.100 0.003 0.000 0.794 37 R CB -2.737 27.569 30.300 0.011 0.000 1.213 37 R HN 0.516 nan 8.270 nan 0.000 0.494 38 Q N -0.898 118.912 119.800 0.017 0.000 2.063 38 Q HA 0.268 4.608 4.340 0.000 0.000 0.245 38 Q C 0.775 176.781 176.000 0.010 0.000 0.828 38 Q CA 0.395 56.209 55.803 0.018 0.000 1.089 38 Q CB 1.641 30.400 28.738 0.035 0.000 1.232 38 Q HN 0.524 nan 8.270 nan 0.000 0.445 39 G N 1.707 110.503 108.800 -0.008 0.000 2.168 39 G HA2 -0.211 3.749 3.960 0.000 0.000 0.197 39 G HA3 -0.211 3.749 3.960 0.000 0.000 0.197 39 G C -0.077 174.808 174.900 -0.025 0.000 0.997 39 G CA -0.587 44.502 45.100 -0.018 0.000 0.658 39 G HN 0.155 nan 8.290 nan 0.000 0.513 40 R N 0.038 120.517 120.500 -0.035 0.000 2.451 40 R HA 0.620 4.960 4.340 0.000 0.000 0.307 40 R C -0.432 175.746 176.300 -0.203 0.000 0.965 40 R CA -0.414 55.641 56.100 -0.076 0.000 0.865 40 R CB 2.436 32.747 30.300 0.019 0.000 1.174 40 R HN 0.463 nan 8.270 nan 0.000 0.455 41 V N -0.795 118.999 119.914 -0.199 0.000 2.925 41 V HA 0.922 5.042 4.120 0.000 0.000 0.311 41 V C -0.061 175.900 176.094 -0.222 0.000 1.104 41 V CA -1.063 61.095 62.300 -0.237 0.000 0.954 41 V CB 2.168 33.896 31.823 -0.158 0.000 1.022 41 V HN 0.807 nan 8.190 nan 0.000 0.427 42 G N 2.046 110.701 108.800 -0.241 0.000 2.638 42 G HA2 0.657 4.617 3.960 0.000 0.000 0.302 42 G HA3 0.657 4.617 3.960 0.000 0.000 0.302 42 G C -1.693 173.114 174.900 -0.154 0.000 1.365 42 G CA -0.749 44.240 45.100 -0.184 0.000 0.987 42 G HN 0.809 nan 8.290 nan 0.000 0.495 43 L N 1.904 123.035 121.223 -0.154 0.000 2.296 43 L HA 0.774 5.114 4.340 0.000 0.000 0.286 43 L C 0.251 177.052 176.870 -0.115 0.000 1.023 43 L CA -0.599 54.142 54.840 -0.163 0.000 0.812 43 L CB 1.508 43.398 42.059 -0.281 0.000 1.223 43 L HN 0.666 nan 8.230 nan 0.000 0.421 44 G N 3.545 112.330 108.800 -0.025 0.000 2.566 44 G HA2 0.538 4.498 3.960 0.000 0.000 0.311 44 G HA3 0.538 4.498 3.960 0.000 0.000 0.311 44 G C -1.978 173.034 174.900 0.186 0.000 1.322 44 G CA -0.286 44.864 45.100 0.083 0.000 0.969 44 G HN 0.392 nan 8.290 nan 0.000 0.490 45 F N 2.462 122.412 119.950 0.000 0.000 2.612 45 F HA 0.724 5.251 4.527 0.000 0.000 0.332 45 F C 0.030 175.837 175.800 0.011 0.000 1.167 45 F CA -1.110 56.909 58.000 0.032 0.000 0.970 45 F CB 1.800 40.842 39.000 0.070 0.000 1.234 45 F HN 0.704 nan 8.300 nan 0.000 0.453 46 G N 4.272 112.838 108.800 -0.390 0.000 2.563 46 G HA2 0.658 4.618 3.960 0.000 0.000 0.302 46 G HA3 0.658 4.618 3.960 0.000 0.000 0.302 46 G C -1.856 172.817 174.900 -0.379 0.000 1.301 46 G CA -0.954 43.969 45.100 -0.294 0.000 0.965 46 G HN 0.436 nan 8.290 nan 0.000 0.480 47 K N -0.376 119.875 120.400 -0.249 0.000 2.375 47 K HA 0.868 5.188 4.320 0.000 0.000 0.249 47 K C -0.319 176.284 176.600 0.005 0.000 0.942 47 K CA -0.355 55.854 56.287 -0.130 0.000 0.806 47 K CB 2.557 34.959 32.500 -0.163 0.000 1.227 47 K HN 0.923 nan 8.250 nan 0.000 0.430 48 A N 1.744 124.614 122.820 0.083 0.000 2.599 48 A HA 0.580 4.900 4.320 0.000 0.000 0.290 48 A C -2.450 175.258 177.584 0.207 0.000 1.101 48 A CA -1.335 50.766 52.037 0.108 0.000 0.674 48 A CB 0.815 19.862 19.000 0.077 0.000 1.277 48 A HN 0.481 nan 8.150 nan 0.000 0.419 49 P HA 0.034 nan 4.420 nan 0.000 0.229 49 P C -0.163 177.359 177.300 0.371 0.000 1.150 49 P CA 1.559 64.803 63.100 0.239 0.000 0.765 49 P CB 0.351 32.135 31.700 0.140 0.000 0.783 50 E N -2.376 117.974 120.200 0.249 0.000 2.335 50 E HA 0.150 4.500 4.350 0.000 0.000 0.280 50 E C 0.811 177.269 176.600 -0.236 0.000 0.918 50 E CA -0.535 55.836 56.400 -0.048 0.000 0.765 50 E CB 0.788 30.454 29.700 -0.058 0.000 1.218 50 E HN -0.374 nan 8.360 nan 0.000 0.425 51 V N 4.670 124.172 119.914 -0.687 0.000 2.236 51 V HA -0.257 3.863 4.120 0.000 0.000 0.255 51 V C -1.120 174.873 176.094 -0.169 0.000 1.068 51 V CA 2.565 64.611 62.300 -0.423 0.000 1.044 51 V CB -1.547 30.003 31.823 -0.456 0.000 0.653 51 V HN 0.645 nan 8.190 nan 0.000 0.448 52 P HA -0.193 nan 4.420 nan 0.000 0.205 52 P C 1.982 179.257 177.300 -0.042 0.000 1.164 52 P CA 1.946 64.999 63.100 -0.079 0.000 0.938 52 P CB -0.346 31.308 31.700 -0.077 0.000 0.777 53 L N -3.710 117.493 121.223 -0.034 0.000 2.447 53 L HA -0.042 4.298 4.340 0.000 0.000 0.225 53 L C 2.045 178.919 176.870 0.006 0.000 1.148 53 L CA 1.685 56.516 54.840 -0.015 0.000 0.808 53 L CB -1.423 40.628 42.059 -0.012 0.000 0.928 53 L HN -0.116 nan 8.230 nan 0.000 0.448 54 A N 0.806 123.631 122.820 0.009 0.000 1.843 54 A HA -0.010 4.310 4.320 0.000 0.000 0.213 54 A C 2.289 179.896 177.584 0.038 0.000 1.202 54 A CA 1.461 53.519 52.037 0.035 0.000 0.607 54 A CB -0.943 18.094 19.000 0.061 0.000 0.847 54 A HN 0.165 nan 8.150 nan 0.000 0.445 55 V N 0.708 120.638 119.914 0.027 0.000 2.252 55 V HA -0.396 3.724 4.120 0.000 0.000 0.249 55 V C 2.810 178.935 176.094 0.053 0.000 1.056 55 V CA 2.589 64.914 62.300 0.041 0.000 1.022 55 V CB -0.982 30.853 31.823 0.019 0.000 0.641 55 V HN 0.792 nan 8.190 nan 0.000 0.445 56 Q N 0.102 119.921 119.800 0.032 0.000 2.096 56 Q HA -0.351 3.989 4.340 0.000 0.000 0.208 56 Q C 2.384 178.421 176.000 0.062 0.000 0.993 56 Q CA 2.650 58.474 55.803 0.034 0.000 0.862 56 Q CB -0.230 28.511 28.738 0.004 0.000 0.915 56 Q HN 0.638 nan 8.270 nan 0.000 0.416 57 K N -0.460 119.978 120.400 0.064 0.000 2.057 57 K HA -0.160 4.160 4.320 0.000 0.000 0.207 57 K C 2.011 178.759 176.600 0.247 0.000 1.049 57 K CA 1.139 57.493 56.287 0.111 0.000 0.931 57 K CB -0.247 32.336 32.500 0.137 0.000 0.714 57 K HN 0.333 nan 8.250 nan 0.000 0.440 58 A N 0.778 123.719 122.820 0.202 0.000 1.892 58 A HA -0.146 4.174 4.320 0.000 0.000 0.218 58 A C 2.329 180.031 177.584 0.196 0.000 1.188 58 A CA 2.160 54.326 52.037 0.216 0.000 0.631 58 A CB -1.470 17.615 19.000 0.141 0.000 0.822 58 A HN 0.544 nan 8.150 nan 0.000 0.447 59 G N -1.485 107.398 108.800 0.139 0.000 2.514 59 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 59 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 59 G C 1.522 176.492 174.900 0.116 0.000 1.198 59 G CA 1.434 46.600 45.100 0.110 0.000 0.780 59 G HN 0.602 nan 8.290 nan 0.000 0.565 60 Y N 0.747 121.032 120.300 -0.024 0.000 2.030 60 Y HA -0.324 4.226 4.550 0.000 0.000 0.272 60 Y C 2.695 178.535 175.900 -0.100 0.000 1.185 60 Y CA 2.158 60.194 58.100 -0.107 0.000 1.120 60 Y CB -0.682 37.632 38.460 -0.243 0.000 0.955 60 Y HN 0.278 nan 8.280 nan 0.000 0.495 61 Y N -0.271 120.040 120.300 0.017 0.000 2.165 61 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 61 Y C 2.731 178.566 175.900 -0.108 0.000 1.155 61 Y CA 1.355 59.408 58.100 -0.078 0.000 1.164 61 Y CB -1.332 37.152 38.460 0.041 0.000 0.978 61 Y HN 0.280 nan 8.280 nan 0.000 0.513 62 A N 0.484 123.361 122.820 0.095 0.000 1.873 62 A HA -0.281 4.039 4.320 0.000 0.000 0.218 62 A C 2.285 179.840 177.584 -0.048 0.000 1.193 62 A CA 2.257 54.296 52.037 0.004 0.000 0.629 62 A CB -0.719 18.280 19.000 -0.002 0.000 0.826 62 A HN 0.462 nan 8.150 nan 0.000 0.447 63 R N -1.212 119.264 120.500 -0.040 0.000 2.096 63 R HA -0.068 4.272 4.340 0.000 0.000 0.235 63 R C 2.277 178.546 176.300 -0.052 0.000 1.127 63 R CA 1.510 57.610 56.100 -0.001 0.000 0.968 63 R CB -0.252 30.085 30.300 0.062 0.000 0.861 63 R HN 0.422 nan 8.270 nan 0.000 0.440 64 R N 0.543 120.952 120.500 -0.152 0.000 2.316 64 R HA -0.026 4.314 4.340 0.000 0.000 0.202 64 R C -0.002 176.262 176.300 -0.060 0.000 1.029 64 R CA 0.607 56.617 56.100 -0.150 0.000 1.018 64 R CB -0.006 30.131 30.300 -0.272 0.000 0.888 64 R HN 0.043 nan 8.270 nan 0.000 0.471 65 N N 0.042 118.712 118.700 -0.049 0.000 2.791 65 N HA 0.096 4.836 4.740 0.000 0.000 0.265 65 N C -1.259 174.209 175.510 -0.070 0.000 1.580 65 N CA -0.246 52.775 53.050 -0.048 0.000 0.809 65 N CB 0.464 38.921 38.487 -0.051 0.000 1.178 65 N HN -0.156 nan 8.380 nan 0.000 0.499 66 M N 1.631 121.200 119.600 -0.052 0.000 2.209 66 M HA 0.410 4.890 4.480 0.000 0.000 0.355 66 M C -0.536 175.731 176.300 -0.055 0.000 1.171 66 M CA -0.894 54.368 55.300 -0.063 0.000 1.069 66 M CB 1.405 33.994 32.600 -0.018 0.000 1.622 66 M HN -0.024 nan 8.290 nan 0.000 0.459 67 V N 2.379 122.248 119.914 -0.074 0.000 2.459 67 V HA 0.289 4.409 4.120 0.000 0.000 0.295 67 V C -0.095 175.969 176.094 -0.051 0.000 1.029 67 V CA -0.739 61.526 62.300 -0.059 0.000 0.874 67 V CB 1.892 33.672 31.823 -0.071 0.000 0.985 67 V HN 0.747 nan 8.190 nan 0.000 0.438 68 E N 3.373 123.553 120.200 -0.033 0.000 2.044 68 E HA 0.351 4.701 4.350 0.000 0.000 0.282 68 E C -0.810 175.770 176.600 -0.033 0.000 1.031 68 E CA -0.189 56.196 56.400 -0.025 0.000 0.824 68 E CB 1.112 30.805 29.700 -0.011 0.000 1.076 68 E HN 0.466 nan 8.360 nan 0.000 0.395 69 V N 8.219 128.109 119.914 -0.039 0.000 2.372 69 V HA 0.227 4.347 4.120 0.000 0.000 0.261 69 V C -1.787 174.281 176.094 -0.043 0.000 1.055 69 V CA -1.481 60.792 62.300 -0.045 0.000 0.930 69 V CB 0.826 32.619 31.823 -0.050 0.000 1.031 69 V HN 0.690 nan 8.190 nan 0.000 0.479 70 P HA 0.119 nan 4.420 nan 0.000 0.252 70 P C 0.037 177.303 177.300 -0.057 0.000 1.694 70 P CA -0.020 63.048 63.100 -0.053 0.000 1.163 70 P CB 0.113 31.773 31.700 -0.068 0.000 1.934 71 L N 1.766 122.964 121.223 -0.042 0.000 2.482 71 L HA 0.072 4.412 4.340 0.000 0.000 0.273 71 L C 1.155 178.004 176.870 -0.035 0.000 1.228 71 L CA 0.563 55.380 54.840 -0.038 0.000 0.827 71 L CB -0.109 41.934 42.059 -0.026 0.000 1.099 71 L HN 0.290 nan 8.230 nan 0.000 0.494 72 Q N 2.290 122.071 119.800 -0.032 0.000 3.258 72 Q HA 0.133 4.473 4.340 0.000 0.000 0.214 72 Q C -0.583 175.406 176.000 -0.018 0.000 0.873 72 Q CA -0.237 55.550 55.803 -0.026 0.000 0.752 72 Q CB 0.890 29.609 28.738 -0.032 0.000 1.396 72 Q HN 0.724 nan 8.270 nan 0.000 0.463 73 N N 1.141 119.833 118.700 -0.014 0.000 2.754 73 N HA -0.266 4.474 4.740 0.000 0.000 0.248 73 N C 0.534 176.037 175.510 -0.010 0.000 1.093 73 N CA 0.530 53.574 53.050 -0.010 0.000 0.699 73 N CB -0.551 37.932 38.487 -0.008 0.000 1.016 73 N HN 1.008 nan 8.380 nan 0.000 0.552 74 G N -1.839 106.953 108.800 -0.013 0.000 2.176 74 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 74 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 74 G C 0.138 175.028 174.900 -0.015 0.000 0.979 74 G CA 0.908 46.001 45.100 -0.013 0.000 0.641 74 G HN 0.645 nan 8.290 nan 0.000 0.530 75 T N -0.774 113.768 114.554 -0.019 0.000 2.773 75 T HA 0.727 5.077 4.350 0.000 0.000 0.278 75 T C -0.577 174.102 174.700 -0.035 0.000 1.011 75 T CA -0.507 61.580 62.100 -0.021 0.000 1.014 75 T CB 1.167 70.026 68.868 -0.014 0.000 1.293 75 T HN 0.264 nan 8.240 nan 0.000 0.554 76 I N 3.046 123.593 120.570 -0.039 0.000 2.488 76 I HA 0.374 4.544 4.170 0.000 0.000 0.299 76 I C -1.164 174.900 176.117 -0.088 0.000 0.984 76 I CA -2.350 58.908 61.300 -0.070 0.000 1.250 76 I CB 1.694 39.661 38.000 -0.055 0.000 1.389 76 I HN 0.444 nan 8.210 nan 0.000 0.488 77 P HA -0.151 nan 4.420 nan 0.000 0.215 77 P C -0.244 177.004 177.300 -0.085 0.000 1.153 77 P CA 1.865 64.867 63.100 -0.163 0.000 0.853 77 P CB 0.102 31.647 31.700 -0.257 0.000 0.788 78 H N -2.392 116.676 119.070 -0.002 0.000 4.005 78 H HA 0.687 5.243 4.556 0.000 0.000 0.376 78 H C -0.898 174.429 175.328 -0.002 0.000 1.632 78 H CA -1.091 54.956 56.048 -0.001 0.000 1.103 78 H CB -0.311 29.451 29.762 -0.001 0.000 1.413 78 H HN -0.256 nan 8.280 nan 0.000 0.736 79 E N 0.058 120.451 120.200 0.321 0.000 2.212 79 E HA 0.570 4.920 4.350 0.000 0.000 0.268 79 E C -0.948 175.722 176.600 0.116 0.000 0.902 79 E CA -0.690 55.812 56.400 0.171 0.000 0.779 79 E CB 2.095 31.830 29.700 0.060 0.000 1.172 79 E HN 0.519 nan 8.360 nan 0.000 0.409 80 I N -0.686 119.953 120.570 0.114 0.000 2.828 80 I HA 0.528 4.698 4.170 0.000 0.000 0.302 80 I C -0.614 175.525 176.117 0.038 0.000 1.101 80 I CA -0.966 60.371 61.300 0.062 0.000 1.031 80 I CB 1.951 40.021 38.000 0.116 0.000 1.231 80 I HN 0.432 nan 8.210 nan 0.000 0.427 81 E N 2.567 122.779 120.200 0.021 0.000 2.283 81 E HA 0.655 5.005 4.350 0.000 0.000 0.258 81 E C -1.911 174.706 176.600 0.028 0.000 0.893 81 E CA -0.455 55.958 56.400 0.021 0.000 0.798 81 E CB 1.913 31.619 29.700 0.011 0.000 1.242 81 E HN 0.527 nan 8.360 nan 0.000 0.414 82 V N 4.080 124.017 119.914 0.039 0.000 2.459 82 V HA 0.324 4.444 4.120 0.000 0.000 0.295 82 V C -0.311 175.829 176.094 0.076 0.000 1.029 82 V CA -0.669 61.664 62.300 0.055 0.000 0.874 82 V CB 1.831 33.685 31.823 0.052 0.000 0.985 82 V HN 0.650 nan 8.190 nan 0.000 0.438 83 E N 3.703 123.957 120.200 0.089 0.000 2.151 83 E HA 0.409 4.759 4.350 0.000 0.000 0.275 83 E C -1.550 175.159 176.600 0.181 0.000 0.936 83 E CA -0.468 55.991 56.400 0.099 0.000 0.777 83 E CB 2.082 31.812 29.700 0.051 0.000 1.108 83 E HN 0.500 nan 8.360 nan 0.000 0.401 84 F N 3.043 122.988 119.950 -0.010 0.000 2.532 84 F HA 0.404 4.931 4.527 0.000 0.000 0.365 84 F C 0.631 176.404 175.800 -0.045 0.000 1.112 84 F CA 0.155 58.142 58.000 -0.021 0.000 1.082 84 F CB 0.538 39.534 39.000 -0.008 0.000 1.319 84 F HN 0.712 nan 8.300 nan 0.000 0.457 85 G N 3.846 112.448 108.800 -0.330 0.000 2.559 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.282 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.282 85 G C 0.665 175.487 174.900 -0.129 0.000 1.177 85 G CA 0.268 45.191 45.100 -0.294 0.000 0.960 85 G HN 1.475 nan 8.290 nan 0.000 0.540 86 A N -0.389 122.374 122.820 -0.094 0.000 2.431 86 A HA 0.710 5.030 4.320 0.000 0.000 0.239 86 A C 0.971 178.546 177.584 -0.015 0.000 1.230 86 A CA 1.499 53.507 52.037 -0.049 0.000 0.928 86 A CB 0.255 19.225 19.000 -0.051 0.000 1.006 86 A HN 1.326 nan 8.150 nan 0.000 0.520 87 S N 0.821 116.525 115.700 0.007 0.000 2.457 87 S HA 0.450 4.920 4.470 0.000 0.000 0.289 87 S C -0.244 174.395 174.600 0.065 0.000 1.163 87 S CA -0.440 57.785 58.200 0.042 0.000 1.078 87 S CB 1.265 64.509 63.200 0.074 0.000 0.987 87 S HN 0.458 nan 8.310 nan 0.000 0.482 88 K N 2.884 123.312 120.400 0.047 0.000 2.259 88 K HA 0.552 4.872 4.320 0.000 0.000 0.252 88 K C -1.457 175.168 176.600 0.042 0.000 0.936 88 K CA -0.688 55.628 56.287 0.047 0.000 0.810 88 K CB 0.976 33.493 32.500 0.029 0.000 1.143 88 K HN 0.431 nan 8.250 nan 0.000 0.427 89 I N 4.671 125.267 120.570 0.043 0.000 2.498 89 I HA 0.337 4.507 4.170 0.000 0.000 0.290 89 I C -1.379 174.754 176.117 0.027 0.000 1.032 89 I CA -0.867 60.452 61.300 0.032 0.000 1.073 89 I CB 1.948 39.965 38.000 0.030 0.000 1.251 89 I HN 0.351 nan 8.210 nan 0.000 0.426 90 V N 8.168 128.095 119.914 0.021 0.000 2.409 90 V HA 0.481 4.601 4.120 0.000 0.000 0.291 90 V C -0.139 175.968 176.094 0.021 0.000 1.020 90 V CA -0.562 61.751 62.300 0.021 0.000 0.848 90 V CB 1.903 33.736 31.823 0.017 0.000 0.990 90 V HN 0.479 nan 8.190 nan 0.000 0.430 91 L N 5.125 126.365 121.223 0.028 0.000 2.341 91 L HA 0.676 5.016 4.340 0.000 0.000 0.278 91 L C -0.304 176.588 176.870 0.037 0.000 1.005 91 L CA -0.521 54.336 54.840 0.028 0.000 0.818 91 L CB 1.932 44.009 42.059 0.029 0.000 1.259 91 L HN 0.522 nan 8.230 nan 0.000 0.418 92 K N 4.786 125.202 120.400 0.028 0.000 2.482 92 K HA 0.508 4.828 4.320 0.000 0.000 0.251 92 K C -2.673 173.941 176.600 0.023 0.000 0.936 92 K CA -1.736 54.569 56.287 0.031 0.000 0.791 92 K CB 2.635 35.149 32.500 0.022 0.000 1.213 92 K HN 0.169 nan 8.250 nan 0.000 0.428 93 P HA 0.122 nan 4.420 nan 0.000 0.271 93 P C -1.371 175.935 177.300 0.010 0.000 1.218 93 P CA -0.254 62.854 63.100 0.014 0.000 0.780 93 P CB 1.335 33.046 31.700 0.018 0.000 0.901 94 A N 1.906 124.728 122.820 0.004 0.000 2.515 94 A HA 0.688 5.008 4.320 0.000 0.000 0.298 94 A C -0.323 177.262 177.584 0.001 0.000 1.059 94 A CA -0.727 51.312 52.037 0.004 0.000 0.698 94 A CB 1.422 20.424 19.000 0.003 0.000 1.289 94 A HN 0.581 nan 8.150 nan 0.000 0.404 95 A N 1.963 124.784 122.820 0.002 0.000 2.386 95 A HA 0.632 4.952 4.320 0.000 0.000 0.246 95 A C -2.421 175.163 177.584 -0.000 0.000 1.089 95 A CA -0.955 51.082 52.037 0.001 0.000 0.790 95 A CB -0.695 18.305 19.000 0.002 0.000 1.042 95 A HN 0.544 nan 8.150 nan 0.000 0.497 96 P HA 0.315 nan 4.420 nan 0.000 0.270 96 P C 0.946 178.246 177.300 -0.000 0.000 1.223 96 P CA 1.689 64.788 63.100 -0.001 0.000 0.785 96 P CB 0.596 32.295 31.700 -0.001 0.000 0.923 97 G N 0.388 109.188 108.800 -0.001 0.000 2.176 97 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 97 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 97 G C 1.016 175.916 174.900 0.000 0.000 0.979 97 G CA 0.691 45.791 45.100 -0.000 0.000 0.641 97 G HN 0.498 nan 8.290 nan 0.000 0.530 98 T N 0.058 114.612 114.554 -0.000 0.000 2.901 98 T HA 0.459 4.809 4.350 0.000 0.000 0.252 98 T C 1.800 176.500 174.700 -0.000 0.000 1.035 98 T CA 2.034 64.134 62.100 0.000 0.000 1.142 98 T CB -0.214 68.655 68.868 0.001 0.000 0.869 98 T HN 2.214 nan 8.240 nan 0.000 0.442 99 G N 0.412 109.211 108.800 -0.001 0.000 2.610 99 G HA2 -0.126 3.834 3.960 0.000 0.000 0.304 99 G HA3 -0.126 3.834 3.960 0.000 0.000 0.304 99 G C -0.667 174.231 174.900 -0.002 0.000 1.309 99 G CA -0.615 44.484 45.100 -0.002 0.000 0.906 99 G HN 0.400 nan 8.290 nan 0.000 0.521 100 V N 0.736 120.648 119.914 -0.003 0.000 2.284 100 V HA 0.373 4.493 4.120 0.000 0.000 0.260 100 V C 0.336 176.429 176.094 -0.002 0.000 1.084 100 V CA -0.294 62.004 62.300 -0.004 0.000 0.894 100 V CB 0.715 32.534 31.823 -0.006 0.000 1.119 100 V HN 0.539 nan 8.190 nan 0.000 0.484 101 I N 5.102 125.672 120.570 -0.000 0.000 2.243 101 I HA 0.563 4.733 4.170 0.000 0.000 0.297 101 I C 0.658 176.776 176.117 0.002 0.000 1.161 101 I CA 0.537 61.837 61.300 0.001 0.000 1.298 101 I CB 0.109 38.110 38.000 0.002 0.000 1.475 101 I HN 0.640 nan 8.210 nan 0.000 0.561 102 A N 3.479 126.299 122.820 0.001 0.000 2.583 102 A HA 0.886 5.206 4.320 0.000 0.000 0.289 102 A C 0.351 177.936 177.584 0.002 0.000 1.151 102 A CA -0.290 51.748 52.037 0.002 0.000 0.695 102 A CB 0.215 19.214 19.000 -0.000 0.000 1.290 102 A HN 0.531 nan 8.150 nan 0.000 0.419 103 G N -1.106 107.696 108.800 0.004 0.000 2.527 103 G HA2 0.475 4.435 3.960 0.000 0.000 0.279 103 G HA3 0.475 4.435 3.960 0.000 0.000 0.279 103 G C 1.085 175.987 174.900 0.004 0.000 1.374 103 G CA 0.530 45.633 45.100 0.005 0.000 1.053 103 G HN 1.694 nan 8.290 nan 0.000 0.539 104 A N -1.801 121.022 122.820 0.006 0.000 1.975 104 A HA 0.223 4.543 4.320 0.000 0.000 0.215 104 A C 2.447 180.034 177.584 0.004 0.000 1.170 104 A CA 1.471 53.511 52.037 0.005 0.000 0.656 104 A CB -0.307 18.698 19.000 0.008 0.000 0.821 104 A HN 0.418 nan 8.150 nan 0.000 0.449 105 V N 1.248 121.165 119.914 0.006 0.000 2.255 105 V HA -0.087 4.033 4.120 0.000 0.000 0.243 105 V C -0.168 175.924 176.094 -0.004 0.000 1.038 105 V CA 2.096 64.399 62.300 0.004 0.000 1.008 105 V CB -1.406 30.422 31.823 0.009 0.000 0.645 105 V HN 0.445 nan 8.190 nan 0.000 0.449 106 P HA -0.205 nan 4.420 nan 0.000 0.225 106 P C 1.506 178.798 177.300 -0.013 0.000 1.148 106 P CA 1.547 64.642 63.100 -0.009 0.000 0.779 106 P CB -0.073 31.626 31.700 -0.002 0.000 0.780 107 R N 0.602 121.097 120.500 -0.009 0.000 2.057 107 R HA 0.100 4.440 4.340 0.000 0.000 0.224 107 R C 2.350 178.641 176.300 -0.016 0.000 1.136 107 R CA 1.213 57.307 56.100 -0.011 0.000 0.968 107 R CB -1.455 28.841 30.300 -0.006 0.000 0.863 107 R HN -0.077 nan 8.270 nan 0.000 0.433 108 A N 1.144 123.956 122.820 -0.014 0.000 2.139 108 A HA -0.106 4.214 4.320 0.000 0.000 0.221 108 A C 2.050 179.615 177.584 -0.031 0.000 1.159 108 A CA 1.423 53.449 52.037 -0.017 0.000 0.662 108 A CB -0.529 18.465 19.000 -0.010 0.000 0.796 108 A HN 0.467 nan 8.150 nan 0.000 0.463 109 I N -1.325 119.224 120.570 -0.036 0.000 2.364 109 I HA -0.107 4.063 4.170 0.000 0.000 0.241 109 I C 2.285 178.371 176.117 -0.053 0.000 1.082 109 I CA 0.529 61.797 61.300 -0.053 0.000 1.401 109 I CB -0.346 37.620 38.000 -0.057 0.000 1.126 109 I HN 0.249 nan 8.210 nan 0.000 0.429 110 L N 0.705 121.904 121.223 -0.040 0.000 1.990 110 L HA -0.255 4.085 4.340 0.000 0.000 0.213 110 L C 2.600 179.450 176.870 -0.034 0.000 1.072 110 L CA 1.692 56.511 54.840 -0.035 0.000 0.755 110 L CB -0.780 41.264 42.059 -0.025 0.000 0.889 110 L HN 0.265 nan 8.230 nan 0.000 0.432 111 E N 0.151 120.334 120.200 -0.027 0.000 2.070 111 E HA -0.260 4.090 4.350 0.000 0.000 0.197 111 E C 2.253 178.835 176.600 -0.029 0.000 1.004 111 E CA 1.347 57.733 56.400 -0.023 0.000 0.805 111 E CB -0.281 29.409 29.700 -0.016 0.000 0.744 111 E HN 0.501 nan 8.360 nan 0.000 0.451 112 L N 0.181 121.380 121.223 -0.041 0.000 2.376 112 L HA -0.056 4.284 4.340 0.000 0.000 0.219 112 L C 2.298 179.126 176.870 -0.071 0.000 1.133 112 L CA 0.376 55.182 54.840 -0.056 0.000 0.816 112 L CB -0.304 41.710 42.059 -0.076 0.000 0.933 112 L HN 0.109 nan 8.230 nan 0.000 0.449 113 A N -0.396 122.386 122.820 -0.064 0.000 2.169 113 A HA 0.241 4.561 4.320 0.000 0.000 0.212 113 A C 1.720 179.278 177.584 -0.044 0.000 1.153 113 A CA 0.885 52.882 52.037 -0.066 0.000 0.756 113 A CB -0.207 18.755 19.000 -0.063 0.000 0.813 113 A HN 0.492 nan 8.150 nan 0.000 0.471 114 G N -1.666 107.114 108.800 -0.033 0.000 2.134 114 G HA2 -0.141 3.819 3.960 0.000 0.000 0.209 114 G HA3 -0.141 3.819 3.960 0.000 0.000 0.209 114 G C 0.030 174.918 174.900 -0.020 0.000 0.993 114 G CA -0.002 45.086 45.100 -0.020 0.000 0.669 114 G HN 0.700 nan 8.290 nan 0.000 0.519 115 V N 0.199 120.099 119.914 -0.023 0.000 2.607 115 V HA 0.703 4.823 4.120 0.000 0.000 0.289 115 V C 1.250 177.334 176.094 -0.015 0.000 1.053 115 V CA 0.946 63.234 62.300 -0.021 0.000 0.996 115 V CB 1.536 33.345 31.823 -0.024 0.000 0.995 115 V HN 0.417 nan 8.190 nan 0.000 0.476 116 T N 1.072 115.618 114.554 -0.012 0.000 3.075 116 T HA 0.159 4.509 4.350 0.000 0.000 0.251 116 T C 0.141 174.836 174.700 -0.007 0.000 0.979 116 T CA 0.172 62.267 62.100 -0.009 0.000 1.033 116 T CB 0.271 69.135 68.868 -0.007 0.000 1.104 116 T HN 0.722 nan 8.240 nan 0.000 0.473 117 D N 1.231 121.627 120.400 -0.007 0.000 2.492 117 D HA 0.569 5.209 4.640 0.000 0.000 0.248 117 D C -1.004 175.293 176.300 -0.005 0.000 1.101 117 D CA -0.186 53.811 54.000 -0.005 0.000 0.840 117 D CB 2.346 43.143 40.800 -0.004 0.000 1.209 117 D HN 0.397 nan 8.370 nan 0.000 0.524 118 I N 1.270 121.838 120.570 -0.003 0.000 2.800 118 I HA 0.242 4.412 4.170 0.000 0.000 0.294 118 I C -1.853 174.265 176.117 0.002 0.000 1.538 118 I CA -0.615 60.684 61.300 -0.001 0.000 1.010 118 I CB 2.080 40.077 38.000 -0.005 0.000 1.381 118 I HN 0.172 nan 8.210 nan 0.000 0.462 119 L N 5.613 126.839 121.223 0.005 0.000 2.307 119 L HA 0.692 5.032 4.340 0.000 0.000 0.284 119 L C -0.211 176.664 176.870 0.008 0.000 1.023 119 L CA -0.328 54.516 54.840 0.007 0.000 0.810 119 L CB 1.868 43.932 42.059 0.008 0.000 1.231 119 L HN 0.684 nan 8.230 nan 0.000 0.423 120 T N -0.272 114.287 114.554 0.007 0.000 2.865 120 T HA 0.781 5.131 4.350 0.000 0.000 0.294 120 T C -0.983 173.722 174.700 0.009 0.000 1.119 120 T CA -0.903 61.203 62.100 0.009 0.000 1.007 120 T CB 2.615 71.487 68.868 0.006 0.000 1.225 120 T HN 0.353 nan 8.240 nan 0.000 0.515 121 K N 0.521 120.927 120.400 0.010 0.000 2.587 121 K HA 0.339 4.659 4.320 0.000 0.000 0.256 121 K C -1.557 175.050 176.600 0.012 0.000 0.974 121 K CA -0.182 56.111 56.287 0.010 0.000 0.855 121 K CB 1.756 34.262 32.500 0.009 0.000 1.292 121 K HN 0.776 nan 8.250 nan 0.000 0.444 122 E N 4.420 124.627 120.200 0.012 0.000 2.152 122 E HA 0.294 4.644 4.350 0.000 0.000 0.285 122 E C -0.410 176.198 176.600 0.013 0.000 1.043 122 E CA -0.312 56.096 56.400 0.014 0.000 0.839 122 E CB 0.695 30.403 29.700 0.013 0.000 1.069 122 E HN 0.394 nan 8.360 nan 0.000 0.399 123 L N 2.109 123.341 121.223 0.015 0.000 2.313 123 L HA 0.591 4.931 4.340 0.000 0.000 0.268 123 L C 1.020 177.897 176.870 0.012 0.000 1.010 123 L CA -0.492 54.355 54.840 0.011 0.000 0.814 123 L CB 1.524 43.590 42.059 0.011 0.000 1.304 123 L HN 0.854 nan 8.230 nan 0.000 0.441 124 G N 1.090 109.893 108.800 0.006 0.000 2.527 124 G HA2 -0.296 3.664 3.960 0.000 0.000 0.268 124 G HA3 -0.296 3.664 3.960 0.000 0.000 0.268 124 G C -0.010 174.890 174.900 0.001 0.000 1.175 124 G CA 0.117 45.218 45.100 0.002 0.000 0.962 124 G HN 0.716 nan 8.290 nan 0.000 0.560 125 S N 0.982 116.681 115.700 -0.001 0.000 2.455 125 S HA 0.419 4.889 4.470 0.000 0.000 0.278 125 S C 1.516 176.119 174.600 0.004 0.000 1.216 125 S CA 0.098 58.295 58.200 -0.005 0.000 1.055 125 S CB 0.496 63.687 63.200 -0.016 0.000 0.939 125 S HN 0.566 nan 8.310 nan 0.000 0.494 126 R N 3.399 123.901 120.500 0.003 0.000 2.328 126 R HA 0.058 4.398 4.340 0.000 0.000 0.200 126 R C 0.523 176.827 176.300 0.007 0.000 0.983 126 R CA -0.109 55.996 56.100 0.008 0.000 1.062 126 R CB -1.137 29.166 30.300 0.006 0.000 0.956 126 R HN 0.632 nan 8.270 nan 0.000 0.479 127 N N 2.768 121.469 118.700 0.001 0.000 2.332 127 N HA -0.076 4.664 4.740 0.000 0.000 0.274 127 N C -1.769 173.742 175.510 0.003 0.000 1.351 127 N CA -0.721 52.325 53.050 -0.006 0.000 0.875 127 N CB 1.075 39.549 38.487 -0.021 0.000 1.140 127 N HN -0.051 nan 8.380 nan 0.000 0.489 128 P HA -0.216 nan 4.420 nan 0.000 0.209 128 P C 1.553 178.860 177.300 0.011 0.000 1.167 128 P CA 1.146 64.249 63.100 0.006 0.000 0.941 128 P CB 0.153 31.854 31.700 0.002 0.000 0.787 129 I N -0.401 120.150 120.570 -0.032 0.000 2.093 129 I HA -0.346 3.824 4.170 0.000 0.000 0.239 129 I C 1.951 178.118 176.117 0.084 0.000 1.026 129 I CA 1.940 63.219 61.300 -0.034 0.000 1.295 129 I CB -1.390 36.484 38.000 -0.209 0.000 1.007 129 I HN 0.027 nan 8.210 nan 0.000 0.401 130 N N 0.019 118.741 118.700 0.037 0.000 2.289 130 N HA -0.121 4.619 4.740 0.000 0.000 0.184 130 N C 1.912 177.547 175.510 0.209 0.000 1.016 130 N CA 1.108 54.268 53.050 0.183 0.000 0.872 130 N CB -0.218 38.333 38.487 0.105 0.000 0.973 130 N HN 0.296 nan 8.380 nan 0.000 0.433 131 I N 1.573 122.208 120.570 0.108 0.000 2.202 131 I HA -0.154 4.016 4.170 0.000 0.000 0.242 131 I C 2.377 178.530 176.117 0.060 0.000 1.091 131 I CA 0.563 61.910 61.300 0.077 0.000 1.368 131 I CB -1.312 36.714 38.000 0.043 0.000 1.058 131 I HN 0.004 nan 8.210 nan 0.000 0.410 132 A N 0.489 123.348 122.820 0.065 0.000 1.849 132 A HA -0.285 4.035 4.320 0.000 0.000 0.217 132 A C 2.229 179.810 177.584 -0.005 0.000 1.202 132 A CA 1.811 53.864 52.037 0.027 0.000 0.629 132 A CB -1.452 17.567 19.000 0.032 0.000 0.834 132 A HN 0.382 nan 8.150 nan 0.000 0.447 133 Y N 0.084 120.253 120.300 -0.219 0.000 2.228 133 Y HA -0.207 4.343 4.550 0.000 0.000 0.285 133 Y C 2.905 178.483 175.900 -0.536 0.000 1.178 133 Y CA 1.000 58.822 58.100 -0.463 0.000 1.202 133 Y CB -0.749 37.210 38.460 -0.835 0.000 0.974 133 Y HN 0.363 nan 8.280 nan 0.000 0.527 134 A N -0.464 122.259 122.820 -0.162 0.000 1.858 134 A HA -0.208 4.112 4.320 0.000 0.000 0.216 134 A C 2.337 179.886 177.584 -0.059 0.000 1.190 134 A CA 2.344 54.339 52.037 -0.070 0.000 0.617 134 A CB -1.293 17.753 19.000 0.076 0.000 0.827 134 A HN 0.419 nan 8.150 nan 0.000 0.443 135 T N 0.410 114.938 114.554 -0.042 0.000 2.607 135 T HA -0.225 4.125 4.350 0.000 0.000 0.267 135 T C 1.986 176.646 174.700 -0.067 0.000 1.049 135 T CA 1.852 63.928 62.100 -0.040 0.000 1.162 135 T CB -0.353 68.493 68.868 -0.037 0.000 0.863 135 T HN 0.281 nan 8.240 nan 0.000 0.424 136 M N 1.072 120.608 119.600 -0.106 0.000 2.103 136 M HA -0.138 4.342 4.480 0.000 0.000 0.255 136 M C 2.330 178.568 176.300 -0.102 0.000 1.074 136 M CA 1.570 56.794 55.300 -0.126 0.000 1.090 136 M CB -1.162 31.322 32.600 -0.193 0.000 1.325 136 M HN 0.196 nan 8.290 nan 0.000 0.403 137 E N -0.124 120.007 120.200 -0.115 0.000 2.077 137 E HA -0.071 4.279 4.350 0.000 0.000 0.193 137 E C 2.085 178.670 176.600 -0.026 0.000 0.989 137 E CA 1.426 57.783 56.400 -0.072 0.000 0.800 137 E CB -0.259 29.394 29.700 -0.078 0.000 0.746 137 E HN 0.478 nan 8.360 nan 0.000 0.452 138 A N 1.284 124.094 122.820 -0.018 0.000 1.873 138 A HA -0.206 4.114 4.320 0.000 0.000 0.218 138 A C 2.444 180.035 177.584 0.011 0.000 1.193 138 A CA 1.523 53.568 52.037 0.012 0.000 0.629 138 A CB -0.884 18.123 19.000 0.012 0.000 0.826 138 A HN 0.222 nan 8.150 nan 0.000 0.447 139 L N -1.342 119.871 121.223 -0.017 0.000 1.943 139 L HA -0.223 4.117 4.340 0.000 0.000 0.215 139 L C 2.743 179.600 176.870 -0.023 0.000 1.074 139 L CA 1.966 56.790 54.840 -0.027 0.000 0.759 139 L CB -0.609 41.421 42.059 -0.047 0.000 0.888 139 L HN 0.487 nan 8.230 nan 0.000 0.433 140 R N 0.041 120.522 120.500 -0.031 0.000 2.267 140 R HA -0.258 4.082 4.340 0.000 0.000 0.259 140 R C 2.017 178.317 176.300 -0.001 0.000 1.192 140 R CA 1.777 57.863 56.100 -0.023 0.000 1.013 140 R CB -0.102 30.180 30.300 -0.030 0.000 0.877 140 R HN 0.534 nan 8.270 nan 0.000 0.474 141 Q N -0.166 119.645 119.800 0.017 0.000 2.408 141 Q HA 0.136 4.476 4.340 0.000 0.000 0.205 141 Q C 0.092 176.144 176.000 0.085 0.000 0.919 141 Q CA -0.210 55.621 55.803 0.048 0.000 0.932 141 Q CB 0.351 29.124 28.738 0.057 0.000 1.058 141 Q HN 0.334 nan 8.270 nan 0.000 0.517 142 L N 2.103 123.354 121.223 0.048 0.000 2.543 142 L HA -0.028 4.312 4.340 0.000 0.000 0.285 142 L C 0.482 177.339 176.870 -0.023 0.000 1.236 142 L CA 0.478 55.298 54.840 -0.034 0.000 0.871 142 L CB 0.027 41.996 42.059 -0.150 0.000 1.121 142 L HN 0.035 nan 8.230 nan 0.000 0.501 143 R N 1.279 121.768 120.500 -0.018 0.000 2.912 143 R HA 0.652 4.992 4.340 0.000 0.000 0.262 143 R C -0.699 175.575 176.300 -0.042 0.000 1.057 143 R CA -0.738 55.382 56.100 0.034 0.000 0.981 143 R CB 2.117 32.504 30.300 0.146 0.000 1.201 143 R HN 0.489 nan 8.270 nan 0.000 0.484 144 T N 0.432 114.983 114.554 -0.006 0.000 2.906 144 T HA 0.236 4.586 4.350 0.000 0.000 0.295 144 T C 1.052 175.760 174.700 0.014 0.000 1.061 144 T CA -0.643 61.449 62.100 -0.014 0.000 1.000 144 T CB 2.331 71.182 68.868 -0.028 0.000 1.103 144 T HN 0.482 nan 8.240 nan 0.000 0.486 145 K N 1.652 122.061 120.400 0.015 0.000 2.052 145 K HA -0.245 4.075 4.320 0.000 0.000 0.215 145 K C 2.155 178.764 176.600 0.014 0.000 1.053 145 K CA 2.118 58.416 56.287 0.019 0.000 0.934 145 K CB -0.449 32.059 32.500 0.013 0.000 0.717 145 K HN 0.642 nan 8.250 nan 0.000 0.450 146 A N 2.033 124.858 122.820 0.007 0.000 1.852 146 A HA -0.288 4.032 4.320 0.000 0.000 0.217 146 A C 1.794 179.383 177.584 0.009 0.000 1.215 146 A CA 2.374 54.415 52.037 0.006 0.000 0.641 146 A CB -1.069 17.932 19.000 0.001 0.000 0.838 146 A HN 0.544 nan 8.150 nan 0.000 0.450 147 D N -0.264 120.141 120.400 0.009 0.000 2.133 147 D HA -0.169 4.471 4.640 0.000 0.000 0.192 147 D C 2.114 178.425 176.300 0.018 0.000 1.001 147 D CA 1.965 55.973 54.000 0.013 0.000 0.844 147 D CB -0.731 40.078 40.800 0.015 0.000 0.944 147 D HN 0.274 nan 8.370 nan 0.000 0.447 148 V N 2.369 122.298 119.914 0.025 0.000 2.255 148 V HA -0.264 3.856 4.120 0.000 0.000 0.247 148 V C 2.487 178.592 176.094 0.018 0.000 1.051 148 V CA 2.306 64.621 62.300 0.026 0.000 1.018 148 V CB -0.912 30.931 31.823 0.034 0.000 0.641 148 V HN 0.362 nan 8.190 nan 0.000 0.445 149 E N 0.612 120.821 120.200 0.016 0.000 2.409 149 E HA -0.240 4.110 4.350 0.000 0.000 0.198 149 E C 2.225 178.831 176.600 0.010 0.000 1.024 149 E CA 1.020 57.427 56.400 0.012 0.000 0.861 149 E CB -0.268 29.438 29.700 0.010 0.000 0.788 149 E HN 0.562 nan 8.360 nan 0.000 0.521 150 R N 0.532 121.038 120.500 0.010 0.000 2.066 150 R HA -0.024 4.316 4.340 0.000 0.000 0.224 150 R C 2.114 178.420 176.300 0.009 0.000 1.122 150 R CA 0.539 56.645 56.100 0.009 0.000 0.974 150 R CB -0.067 30.238 30.300 0.009 0.000 0.871 150 R HN 0.153 nan 8.270 nan 0.000 0.435 151 L N 0.999 122.228 121.223 0.011 0.000 2.079 151 L HA -0.139 4.201 4.340 0.000 0.000 0.210 151 L C 2.159 179.034 176.870 0.009 0.000 1.081 151 L CA 1.734 56.580 54.840 0.011 0.000 0.752 151 L CB -0.247 41.820 42.059 0.013 0.000 0.896 151 L HN 0.121 nan 8.230 nan 0.000 0.433 152 R N -1.213 119.293 120.500 0.009 0.000 2.317 152 R HA 0.005 4.345 4.340 0.000 0.000 0.208 152 R C 1.799 178.103 176.300 0.007 0.000 0.914 152 R CA -0.006 56.099 56.100 0.008 0.000 1.060 152 R CB 0.056 30.361 30.300 0.008 0.000 1.015 152 R HN 0.312 nan 8.270 nan 0.000 0.498 153 K N 1.042 121.446 120.400 0.007 0.000 1.974 153 K HA -0.041 4.279 4.320 0.000 0.000 0.211 153 K C 0.614 177.217 176.600 0.005 0.000 1.039 153 K CA 1.409 57.700 56.287 0.006 0.000 0.947 153 K CB -0.102 32.402 32.500 0.006 0.000 0.735 153 K HN 0.220 nan 8.250 nan 0.000 0.441 154 G N 0.561 109.365 108.800 0.005 0.000 2.473 154 G HA2 -0.019 3.941 3.960 0.000 0.000 0.289 154 G HA3 -0.019 3.941 3.960 0.000 0.000 0.289 154 G C -0.274 174.629 174.900 0.004 0.000 1.084 154 G CA 0.854 45.957 45.100 0.005 0.000 1.215 154 G HN 0.767 nan 8.290 nan 0.000 0.527 155 E N 0.000 120.202 120.200 0.004 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