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 2uub_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 0.000 176.228 176.300 -0.120 0.000 2.045 5 D CA 0.000 53.884 54.000 -0.193 0.000 0.868 5 D CB 0.000 40.623 40.800 -0.295 0.000 0.688 6 F N 1.558 121.505 119.950 -0.005 0.000 2.399 6 F HA 0.385 4.912 4.527 0.000 0.000 0.342 6 F C 1.072 176.870 175.800 -0.004 0.000 1.106 6 F CA -0.467 57.530 58.000 -0.006 0.000 1.196 6 F CB 1.557 40.553 39.000 -0.008 0.000 1.163 6 F HN 0.125 nan 8.300 nan 0.000 0.547 7 E N 3.387 123.719 120.200 0.221 0.000 2.204 7 E HA 0.279 4.629 4.350 0.000 0.000 0.276 7 E C -1.318 175.324 176.600 0.071 0.000 0.974 7 E CA -0.661 55.804 56.400 0.109 0.000 0.815 7 E CB 1.235 30.980 29.700 0.075 0.000 1.119 7 E HN 0.721 nan 8.360 nan 0.000 0.393 8 E N 3.766 123.994 120.200 0.048 0.000 2.272 8 E HA 0.437 4.787 4.350 0.000 0.000 0.269 8 E C -1.227 175.383 176.600 0.017 0.000 0.877 8 E CA -1.096 55.316 56.400 0.021 0.000 0.755 8 E CB 2.239 31.954 29.700 0.024 0.000 1.192 8 E HN 0.172 nan 8.360 nan 0.000 0.422 9 K N 3.437 123.842 120.400 0.008 0.000 2.371 9 K HA 0.393 4.713 4.320 0.000 0.000 0.251 9 K C -0.863 175.747 176.600 0.017 0.000 0.934 9 K CA -1.060 55.234 56.287 0.012 0.000 0.798 9 K CB 1.741 34.245 32.500 0.007 0.000 1.204 9 K HN 0.815 nan 8.250 nan 0.000 0.427 10 M N 4.253 123.868 119.600 0.026 0.000 2.209 10 M HA 0.258 4.738 4.480 0.000 0.000 0.355 10 M C 0.058 176.379 176.300 0.036 0.000 1.171 10 M CA -0.515 54.809 55.300 0.040 0.000 1.069 10 M CB 0.933 33.563 32.600 0.051 0.000 1.622 10 M HN 0.472 nan 8.290 nan 0.000 0.459 11 I N 3.305 123.898 120.570 0.039 0.000 2.162 11 I HA 0.080 4.250 4.170 0.000 0.000 0.238 11 I C 0.746 176.885 176.117 0.036 0.000 1.076 11 I CA 1.095 62.411 61.300 0.026 0.000 1.353 11 I CB -0.989 37.019 38.000 0.012 0.000 1.063 11 I HN 0.794 nan 8.210 nan 0.000 0.408 12 L N 0.011 121.270 121.223 0.060 0.000 2.622 12 L HA 0.590 4.930 4.340 0.000 0.000 0.258 12 L C -1.202 175.747 176.870 0.131 0.000 0.996 12 L CA -1.258 53.627 54.840 0.076 0.000 0.858 12 L CB 1.416 43.507 42.059 0.053 0.000 1.449 12 L HN 0.132 nan 8.230 nan 0.000 0.411 13 I N 0.109 120.761 120.570 0.137 0.000 2.582 13 I HA 0.893 5.063 4.170 0.000 0.000 0.292 13 I C -0.392 175.843 176.117 0.196 0.000 1.066 13 I CA -0.527 60.888 61.300 0.192 0.000 1.053 13 I CB 2.178 40.275 38.000 0.161 0.000 1.241 13 I HN 0.898 nan 8.210 nan 0.000 0.421 14 R N 3.542 124.184 120.500 0.237 0.000 2.771 14 R HA 0.670 5.010 4.340 0.000 0.000 0.274 14 R C -1.136 175.243 176.300 0.132 0.000 0.987 14 R CA -1.028 55.176 56.100 0.172 0.000 0.908 14 R CB 1.914 32.296 30.300 0.137 0.000 1.213 14 R HN 0.775 nan 8.270 nan 0.000 0.468 15 R N 2.098 122.598 120.500 -0.001 0.000 2.247 15 R HA 0.201 4.541 4.340 0.000 0.000 0.329 15 R C -0.606 175.615 176.300 -0.131 0.000 1.014 15 R CA -0.261 55.653 56.100 -0.310 0.000 0.907 15 R CB 1.061 31.104 30.300 -0.428 0.000 1.146 15 R HN 0.910 nan 8.270 nan 0.000 0.499 16 T N 0.541 115.030 114.554 -0.108 0.000 2.788 16 T HA 0.691 5.041 4.350 0.000 0.000 0.280 16 T C 0.129 174.842 174.700 0.020 0.000 0.984 16 T CA -0.658 61.433 62.100 -0.015 0.000 0.972 16 T CB 1.635 70.498 68.868 -0.008 0.000 1.039 16 T HN 0.563 nan 8.240 nan 0.000 0.530 17 A N 0.613 123.428 122.820 -0.009 0.000 2.486 17 A HA 0.744 5.064 4.320 0.000 0.000 0.300 17 A C -0.424 177.079 177.584 -0.135 0.000 1.048 17 A CA -1.183 50.786 52.037 -0.114 0.000 0.696 17 A CB 1.523 20.457 19.000 -0.110 0.000 1.278 17 A HN 1.116 nan 8.150 nan 0.000 0.405 18 R N 2.239 122.621 120.500 -0.197 0.000 2.750 18 R HA 0.738 5.078 4.340 0.000 0.000 0.281 18 R C -1.217 174.984 176.300 -0.164 0.000 0.972 18 R CA -0.747 55.271 56.100 -0.137 0.000 0.912 18 R CB 1.218 31.456 30.300 -0.105 0.000 1.187 18 R HN 0.591 nan 8.270 nan 0.000 0.464 19 M N 2.781 122.313 119.600 -0.113 0.000 2.318 19 M HA 0.337 4.817 4.480 0.000 0.000 0.347 19 M C -0.493 175.757 176.300 -0.083 0.000 1.175 19 M CA -0.188 55.049 55.300 -0.105 0.000 1.075 19 M CB 1.444 33.999 32.600 -0.076 0.000 1.614 19 M HN 0.688 nan 8.290 nan 0.000 0.456 20 Q N 1.433 121.183 119.800 -0.083 0.000 2.418 20 Q HA 0.621 4.961 4.340 0.000 0.000 0.282 20 Q C -1.470 174.500 176.000 -0.050 0.000 1.044 20 Q CA -0.553 55.214 55.803 -0.061 0.000 0.813 20 Q CB 2.563 31.262 28.738 -0.064 0.000 1.428 20 Q HN 0.842 nan 8.270 nan 0.000 0.402 21 A N 0.697 123.496 122.820 -0.036 0.000 2.580 21 A HA 0.390 4.710 4.320 0.000 0.000 0.244 21 A C 1.151 178.718 177.584 -0.028 0.000 1.045 21 A CA 1.587 53.607 52.037 -0.028 0.000 0.761 21 A CB -0.867 18.120 19.000 -0.021 0.000 0.962 21 A HN 1.461 nan 8.150 nan 0.000 0.512 22 G N 1.155 109.940 108.800 -0.026 0.000 2.254 22 G HA2 0.316 4.276 3.960 0.000 0.000 0.225 22 G HA3 0.316 4.276 3.960 0.000 0.000 0.225 22 G C 1.360 176.241 174.900 -0.032 0.000 1.003 22 G CA 0.657 45.744 45.100 -0.023 0.000 0.622 22 G HN 3.040 nan 8.290 nan 0.000 0.507 23 G N -0.995 107.774 108.800 -0.051 0.000 2.350 23 G HA2 0.491 4.451 3.960 0.000 0.000 0.282 23 G HA3 0.491 4.451 3.960 0.000 0.000 0.282 23 G C -0.746 174.072 174.900 -0.136 0.000 1.314 23 G CA -0.092 44.964 45.100 -0.073 0.000 0.915 23 G HN 0.782 nan 8.290 nan 0.000 0.499 24 R N -0.033 120.342 120.500 -0.209 0.000 2.459 24 R HA 0.690 5.030 4.340 0.000 0.000 0.281 24 R C -0.157 175.792 176.300 -0.585 0.000 1.050 24 R CA -0.376 55.477 56.100 -0.411 0.000 1.055 24 R CB 1.082 31.058 30.300 -0.542 0.000 1.045 24 R HN 0.433 nan 8.270 nan 0.000 0.495 25 R N 2.494 122.632 120.500 -0.603 0.000 2.483 25 R HA 0.285 4.625 4.340 0.000 0.000 0.303 25 R C -0.993 175.024 176.300 -0.472 0.000 0.987 25 R CA -0.522 55.305 56.100 -0.455 0.000 0.881 25 R CB 1.179 31.366 30.300 -0.189 0.000 1.177 25 R HN 0.386 nan 8.270 nan 0.000 0.451 26 F N 1.290 121.195 119.950 -0.075 0.000 2.380 26 F HA 0.582 5.109 4.527 0.000 0.000 0.321 26 F C 0.957 176.647 175.800 -0.182 0.000 1.103 26 F CA -0.678 57.215 58.000 -0.179 0.000 1.067 26 F CB 0.798 39.626 39.000 -0.286 0.000 1.265 26 F HN 0.156 nan 8.300 nan 0.000 0.517 27 R N -0.027 120.403 120.500 -0.117 0.000 2.799 27 R HA 0.626 4.966 4.340 0.000 0.000 0.270 27 R C -1.984 174.086 176.300 -0.385 0.000 1.010 27 R CA -1.006 55.040 56.100 -0.089 0.000 0.916 27 R CB 2.171 32.461 30.300 -0.018 0.000 1.228 27 R HN 0.475 nan 8.270 nan 0.000 0.469 28 F N -0.758 119.231 119.950 0.064 0.000 2.563 28 F HA 0.618 5.145 4.527 0.000 0.000 0.316 28 F C 0.594 176.416 175.800 0.037 0.000 1.076 28 F CA -0.726 57.310 58.000 0.060 0.000 0.921 28 F CB 2.476 41.504 39.000 0.047 0.000 1.209 28 F HN 0.531 nan 8.300 nan 0.000 0.462 29 G N 0.665 109.617 108.800 0.253 0.000 2.530 29 G HA2 0.693 4.653 3.960 0.000 0.000 0.316 29 G HA3 0.693 4.653 3.960 0.000 0.000 0.316 29 G C -1.826 173.292 174.900 0.363 0.000 1.298 29 G CA -0.888 44.329 45.100 0.195 0.000 0.948 29 G HN 0.856 nan 8.290 nan 0.000 0.486 30 A N 2.750 125.766 122.820 0.326 0.000 2.330 30 A HA 0.723 5.043 4.320 0.000 0.000 0.313 30 A C -0.693 177.172 177.584 0.469 0.000 1.124 30 A CA -0.566 51.669 52.037 0.330 0.000 0.774 30 A CB 1.316 20.433 19.000 0.195 0.000 1.198 30 A HN 0.676 nan 8.150 nan 0.000 0.465 31 L N 3.819 125.249 121.223 0.345 0.000 2.265 31 L HA 0.545 4.885 4.340 0.000 0.000 0.289 31 L C -1.138 175.819 176.870 0.146 0.000 1.033 31 L CA -0.472 54.516 54.840 0.247 0.000 0.814 31 L CB 1.330 43.423 42.059 0.057 0.000 1.203 31 L HN 0.494 nan 8.230 nan 0.000 0.423 32 V N 5.173 125.167 119.914 0.134 0.000 2.540 32 V HA 0.438 4.558 4.120 0.000 0.000 0.302 32 V C -0.123 175.982 176.094 0.019 0.000 1.035 32 V CA -0.642 61.701 62.300 0.072 0.000 0.873 32 V CB 2.471 34.341 31.823 0.079 0.000 0.992 32 V HN 0.399 nan 8.190 nan 0.000 0.428 33 V N 4.986 124.895 119.914 -0.008 0.000 2.483 33 V HA 0.657 4.777 4.120 0.000 0.000 0.295 33 V C -0.283 175.769 176.094 -0.069 0.000 1.035 33 V CA -0.623 61.647 62.300 -0.050 0.000 0.896 33 V CB 1.886 33.681 31.823 -0.046 0.000 0.986 33 V HN 0.579 nan 8.190 nan 0.000 0.447 34 V N 3.090 122.922 119.914 -0.136 0.000 2.760 34 V HA 1.005 5.125 4.120 0.000 0.000 0.309 34 V C 0.107 176.023 176.094 -0.298 0.000 1.077 34 V CA 0.499 62.686 62.300 -0.188 0.000 0.910 34 V CB 1.946 33.628 31.823 -0.235 0.000 1.008 34 V HN 1.121 nan 8.190 nan 0.000 0.424 35 G N 3.406 112.090 108.800 -0.194 0.000 2.645 35 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 35 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 35 G C -0.836 174.159 174.900 0.159 0.000 1.415 35 G CA 0.237 45.259 45.100 -0.131 0.000 0.785 35 G HN 0.724 nan 8.290 nan 0.000 0.483 36 D N -1.932 118.594 120.400 0.211 0.000 2.500 36 D HA 0.080 4.720 4.640 0.000 0.000 0.217 36 D C 1.011 177.376 176.300 0.108 0.000 1.159 36 D CA -0.368 53.776 54.000 0.240 0.000 0.828 36 D CB 0.183 41.158 40.800 0.292 0.000 1.039 36 D HN 0.455 nan 8.370 nan 0.000 0.512 37 R N -0.055 120.486 120.500 0.069 0.000 3.770 37 R HA -0.195 4.145 4.340 0.000 0.000 0.305 37 R C -0.353 175.966 176.300 0.032 0.000 1.184 37 R CA 0.827 56.949 56.100 0.036 0.000 0.823 37 R CB -2.750 27.569 30.300 0.032 0.000 1.285 37 R HN 0.474 nan 8.270 nan 0.000 0.499 38 Q N -0.781 119.044 119.800 0.042 0.000 2.141 38 Q HA 0.277 4.617 4.340 0.000 0.000 0.295 38 Q C 0.716 176.734 176.000 0.030 0.000 0.870 38 Q CA 0.360 56.182 55.803 0.032 0.000 1.096 38 Q CB 1.613 30.373 28.738 0.035 0.000 1.288 38 Q HN 0.496 nan 8.270 nan 0.000 0.418 39 G N 1.615 110.427 108.800 0.020 0.000 2.159 39 G HA2 -0.254 3.706 3.960 0.000 0.000 0.227 39 G HA3 -0.254 3.706 3.960 0.000 0.000 0.227 39 G C -0.007 174.901 174.900 0.012 0.000 0.986 39 G CA -0.435 44.670 45.100 0.009 0.000 0.651 39 G HN 0.213 nan 8.290 nan 0.000 0.523 40 R N -0.005 120.513 120.500 0.031 0.000 2.409 40 R HA 0.604 4.944 4.340 0.000 0.000 0.313 40 R C -0.329 175.924 176.300 -0.078 0.000 0.953 40 R CA -0.280 55.831 56.100 0.018 0.000 0.849 40 R CB 2.305 32.692 30.300 0.145 0.000 1.171 40 R HN 0.527 nan 8.270 nan 0.000 0.458 41 V N -0.873 118.963 119.914 -0.130 0.000 2.925 41 V HA 0.957 5.077 4.120 0.000 0.000 0.311 41 V C -0.134 175.833 176.094 -0.213 0.000 1.104 41 V CA -1.019 61.168 62.300 -0.189 0.000 0.954 41 V CB 2.175 33.922 31.823 -0.127 0.000 1.022 41 V HN 0.774 nan 8.190 nan 0.000 0.427 42 G N 1.792 110.442 108.800 -0.250 0.000 2.682 42 G HA2 0.669 4.629 3.960 0.000 0.000 0.300 42 G HA3 0.669 4.629 3.960 0.000 0.000 0.300 42 G C -1.821 172.970 174.900 -0.181 0.000 1.391 42 G CA -0.791 44.178 45.100 -0.219 0.000 0.990 42 G HN 0.859 nan 8.290 nan 0.000 0.501 43 L N 1.172 122.290 121.223 -0.173 0.000 2.325 43 L HA 0.840 5.180 4.340 0.000 0.000 0.278 43 L C 0.261 177.068 176.870 -0.105 0.000 1.023 43 L CA -0.764 53.982 54.840 -0.157 0.000 0.811 43 L CB 1.983 43.893 42.059 -0.248 0.000 1.249 43 L HN 0.709 nan 8.230 nan 0.000 0.431 44 G N 2.887 111.686 108.800 -0.003 0.000 2.687 44 G HA2 0.471 4.431 3.960 0.000 0.000 0.301 44 G HA3 0.471 4.431 3.960 0.000 0.000 0.301 44 G C -1.967 173.098 174.900 0.275 0.000 1.416 44 G CA -0.248 44.929 45.100 0.128 0.000 1.005 44 G HN 0.318 nan 8.290 nan 0.000 0.509 45 F N 3.194 123.199 119.950 0.093 0.000 2.434 45 F HA 0.702 5.229 4.527 0.000 0.000 0.367 45 F C 0.299 176.203 175.800 0.174 0.000 1.093 45 F CA -1.597 56.481 58.000 0.131 0.000 1.085 45 F CB 1.362 40.456 39.000 0.156 0.000 1.322 45 F HN 0.583 nan 8.300 nan 0.000 0.452 46 G N 4.364 113.239 108.800 0.126 0.000 2.400 46 G HA2 0.618 4.578 3.960 0.000 0.000 0.333 46 G HA3 0.618 4.578 3.960 0.000 0.000 0.333 46 G C -1.435 173.390 174.900 -0.125 0.000 1.143 46 G CA -0.760 44.405 45.100 0.109 0.000 0.914 46 G HN 0.467 nan 8.290 nan 0.000 0.480 47 K N -0.237 120.107 120.400 -0.093 0.000 2.375 47 K HA 0.830 5.150 4.320 0.000 0.000 0.249 47 K C -0.358 176.263 176.600 0.035 0.000 0.942 47 K CA -0.342 55.897 56.287 -0.080 0.000 0.806 47 K CB 2.607 34.998 32.500 -0.183 0.000 1.227 47 K HN 0.879 nan 8.250 nan 0.000 0.430 48 A N 1.875 124.751 122.820 0.092 0.000 2.586 48 A HA 0.490 4.810 4.320 0.000 0.000 0.291 48 A C -2.529 175.175 177.584 0.201 0.000 1.062 48 A CA -1.157 50.946 52.037 0.111 0.000 0.666 48 A CB 0.613 19.661 19.000 0.080 0.000 1.281 48 A HN 0.473 nan 8.150 nan 0.000 0.421 49 P HA -0.018 nan 4.420 nan 0.000 0.221 49 P C 0.140 177.630 177.300 0.316 0.000 1.145 49 P CA 1.652 64.887 63.100 0.226 0.000 0.795 49 P CB 0.392 32.171 31.700 0.131 0.000 0.775 50 E N -2.321 117.974 120.200 0.158 0.000 2.340 50 E HA 0.214 4.564 4.350 0.000 0.000 0.273 50 E C 0.812 177.276 176.600 -0.226 0.000 0.891 50 E CA -0.653 55.694 56.400 -0.088 0.000 0.757 50 E CB 1.088 30.737 29.700 -0.086 0.000 1.231 50 E HN -0.377 nan 8.360 nan 0.000 0.439 51 V N 4.720 124.257 119.914 -0.629 0.000 2.220 51 V HA -0.211 3.909 4.120 0.000 0.000 0.250 51 V C -1.166 174.834 176.094 -0.157 0.000 1.056 51 V CA 2.505 64.560 62.300 -0.409 0.000 1.016 51 V CB -1.434 30.105 31.823 -0.472 0.000 0.639 51 V HN 0.701 nan 8.190 nan 0.000 0.446 52 P HA -0.214 nan 4.420 nan 0.000 0.216 52 P C 1.866 179.139 177.300 -0.045 0.000 1.167 52 P CA 2.090 65.143 63.100 -0.079 0.000 0.914 52 P CB -0.258 31.395 31.700 -0.080 0.000 0.793 53 L N -4.554 116.644 121.223 -0.041 0.000 2.395 53 L HA 0.204 4.544 4.340 0.000 0.000 0.218 53 L C 2.188 179.059 176.870 0.000 0.000 1.130 53 L CA 1.363 56.189 54.840 -0.023 0.000 0.826 53 L CB -1.418 40.627 42.059 -0.023 0.000 0.941 53 L HN -0.167 nan 8.230 nan 0.000 0.451 54 A N 0.993 123.822 122.820 0.016 0.000 1.855 54 A HA -0.076 4.244 4.320 0.000 0.000 0.215 54 A C 2.314 179.937 177.584 0.065 0.000 1.191 54 A CA 1.967 54.040 52.037 0.059 0.000 0.613 54 A CB -0.989 18.070 19.000 0.099 0.000 0.829 54 A HN 0.210 nan 8.150 nan 0.000 0.442 55 V N 0.391 120.333 119.914 0.046 0.000 2.343 55 V HA -0.331 3.789 4.120 0.000 0.000 0.247 55 V C 2.743 178.864 176.094 0.045 0.000 1.051 55 V CA 2.389 64.721 62.300 0.055 0.000 1.036 55 V CB -0.909 30.931 31.823 0.029 0.000 0.654 55 V HN 0.790 nan 8.190 nan 0.000 0.451 56 Q N 0.534 120.345 119.800 0.018 0.000 1.993 56 Q HA -0.297 4.043 4.340 0.000 0.000 0.202 56 Q C 2.428 178.430 176.000 0.002 0.000 0.984 56 Q CA 2.299 58.105 55.803 0.005 0.000 0.837 56 Q CB -0.255 28.470 28.738 -0.022 0.000 0.902 56 Q HN 0.578 nan 8.270 nan 0.000 0.423 57 K N -0.311 120.076 120.400 -0.021 0.000 2.127 57 K HA -0.226 4.094 4.320 0.000 0.000 0.208 57 K C 1.944 178.527 176.600 -0.030 0.000 1.047 57 K CA 1.281 57.519 56.287 -0.082 0.000 0.927 57 K CB -0.261 32.229 32.500 -0.017 0.000 0.716 57 K HN 0.357 nan 8.250 nan 0.000 0.450 58 A N 0.609 123.495 122.820 0.110 0.000 1.858 58 A HA -0.111 4.209 4.320 0.000 0.000 0.216 58 A C 2.377 180.040 177.584 0.132 0.000 1.190 58 A CA 2.026 54.185 52.037 0.202 0.000 0.617 58 A CB -1.384 17.727 19.000 0.184 0.000 0.827 58 A HN 0.534 nan 8.150 nan 0.000 0.443 59 G N -1.595 107.252 108.800 0.078 0.000 2.469 59 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 59 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 59 G C 1.544 176.468 174.900 0.041 0.000 1.150 59 G CA 1.436 46.568 45.100 0.053 0.000 0.763 59 G HN 0.596 nan 8.290 nan 0.000 0.561 60 Y N 0.765 120.996 120.300 -0.116 0.000 2.070 60 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 60 Y C 2.668 178.484 175.900 -0.139 0.000 1.148 60 Y CA 1.648 59.639 58.100 -0.181 0.000 1.125 60 Y CB -0.634 37.616 38.460 -0.350 0.000 0.975 60 Y HN 0.259 nan 8.280 nan 0.000 0.492 61 Y N 0.010 120.259 120.300 -0.084 0.000 2.165 61 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 61 Y C 2.738 178.527 175.900 -0.184 0.000 1.155 61 Y CA 1.011 59.006 58.100 -0.176 0.000 1.164 61 Y CB -1.498 36.952 38.460 -0.016 0.000 0.978 61 Y HN 0.266 nan 8.280 nan 0.000 0.513 62 A N 0.597 123.429 122.820 0.021 0.000 1.859 62 A HA -0.284 4.036 4.320 0.000 0.000 0.217 62 A C 2.304 179.799 177.584 -0.148 0.000 1.198 62 A CA 2.271 54.266 52.037 -0.070 0.000 0.629 62 A CB -0.826 18.129 19.000 -0.075 0.000 0.830 62 A HN 0.447 nan 8.150 nan 0.000 0.446 63 R N -1.236 119.170 120.500 -0.157 0.000 2.170 63 R HA -0.109 4.231 4.340 0.000 0.000 0.242 63 R C 2.249 178.471 176.300 -0.131 0.000 1.145 63 R CA 1.595 57.609 56.100 -0.143 0.000 0.984 63 R CB -0.233 30.053 30.300 -0.024 0.000 0.869 63 R HN 0.451 nan 8.270 nan 0.000 0.455 64 R N 0.024 120.411 120.500 -0.188 0.000 2.275 64 R HA 0.014 4.354 4.340 0.000 0.000 0.199 64 R C 0.227 176.466 176.300 -0.102 0.000 0.989 64 R CA 0.503 56.506 56.100 -0.163 0.000 1.016 64 R CB 0.187 30.342 30.300 -0.243 0.000 0.918 64 R HN 0.014 nan 8.270 nan 0.000 0.473 65 N N 0.193 118.827 118.700 -0.110 0.000 2.818 65 N HA 0.098 4.838 4.740 0.000 0.000 0.301 65 N C -1.038 174.394 175.510 -0.130 0.000 1.821 65 N CA -0.200 52.784 53.050 -0.110 0.000 0.930 65 N CB 0.346 38.760 38.487 -0.122 0.000 1.263 65 N HN -0.142 nan 8.380 nan 0.000 0.487 66 M N 0.699 120.231 119.600 -0.112 0.000 2.250 66 M HA 0.372 4.852 4.480 0.000 0.000 0.344 66 M C -0.317 175.931 176.300 -0.087 0.000 1.150 66 M CA -0.772 54.458 55.300 -0.118 0.000 1.147 66 M CB 1.224 33.775 32.600 -0.082 0.000 1.498 66 M HN -0.099 nan 8.290 nan 0.000 0.461 67 V N 1.690 121.550 119.914 -0.090 0.000 2.588 67 V HA 0.285 4.405 4.120 0.000 0.000 0.304 67 V C -0.354 175.712 176.094 -0.046 0.000 1.042 67 V CA -0.794 61.466 62.300 -0.066 0.000 0.877 67 V CB 2.053 33.829 31.823 -0.079 0.000 0.996 67 V HN 0.732 nan 8.190 nan 0.000 0.425 68 E N 3.196 123.380 120.200 -0.028 0.000 1.963 68 E HA 0.345 4.695 4.350 0.000 0.000 0.274 68 E C -0.708 175.880 176.600 -0.020 0.000 1.061 68 E CA -0.086 56.306 56.400 -0.014 0.000 0.847 68 E CB 0.922 30.620 29.700 -0.003 0.000 1.083 68 E HN 0.459 nan 8.360 nan 0.000 0.402 69 V N 7.646 127.546 119.914 -0.024 0.000 2.408 69 V HA 0.222 4.342 4.120 0.000 0.000 0.267 69 V C -1.777 174.302 176.094 -0.026 0.000 1.047 69 V CA -1.456 60.825 62.300 -0.032 0.000 0.937 69 V CB 0.986 32.786 31.823 -0.038 0.000 0.999 69 V HN 0.618 nan 8.190 nan 0.000 0.472 70 P HA 0.167 nan 4.420 nan 0.000 0.249 70 P C -0.018 177.264 177.300 -0.030 0.000 1.737 70 P CA -0.113 62.972 63.100 -0.024 0.000 1.128 70 P CB 0.120 31.808 31.700 -0.021 0.000 1.942 71 L N 1.767 122.976 121.223 -0.023 0.000 2.499 71 L HA 0.064 4.404 4.340 0.000 0.000 0.281 71 L C 1.101 177.961 176.870 -0.017 0.000 1.234 71 L CA 0.615 55.442 54.840 -0.022 0.000 0.839 71 L CB -0.110 41.941 42.059 -0.014 0.000 1.104 71 L HN 0.290 nan 8.230 nan 0.000 0.500 72 Q N 2.548 122.338 119.800 -0.017 0.000 2.483 72 Q HA 0.123 4.463 4.340 0.000 0.000 0.245 72 Q C -0.525 175.470 176.000 -0.008 0.000 0.902 72 Q CA -0.338 55.460 55.803 -0.010 0.000 0.767 72 Q CB 1.217 29.949 28.738 -0.009 0.000 1.341 72 Q HN 0.713 nan 8.270 nan 0.000 0.453 73 N N 1.613 120.310 118.700 -0.005 0.000 2.727 73 N HA -0.304 4.436 4.740 0.000 0.000 0.249 73 N C 0.617 176.124 175.510 -0.005 0.000 1.048 73 N CA 0.611 53.659 53.050 -0.004 0.000 0.714 73 N CB -0.552 37.934 38.487 -0.002 0.000 0.959 73 N HN 1.089 nan 8.380 nan 0.000 0.544 74 G N -1.767 107.028 108.800 -0.007 0.000 2.205 74 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 74 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 74 G C 0.226 175.117 174.900 -0.014 0.000 0.980 74 G CA 1.016 46.111 45.100 -0.009 0.000 0.632 74 G HN 0.663 nan 8.290 nan 0.000 0.533 75 T N -0.637 113.907 114.554 -0.017 0.000 2.807 75 T HA 0.723 5.073 4.350 0.000 0.000 0.277 75 T C -0.177 174.501 174.700 -0.038 0.000 1.006 75 T CA -0.431 61.655 62.100 -0.024 0.000 1.006 75 T CB 1.217 70.074 68.868 -0.018 0.000 1.274 75 T HN 0.300 nan 8.240 nan 0.000 0.569 76 I N 2.768 123.307 120.570 -0.052 0.000 2.612 76 I HA 0.363 4.533 4.170 0.000 0.000 0.295 76 I C -1.213 174.847 176.117 -0.095 0.000 1.011 76 I CA -2.200 59.044 61.300 -0.093 0.000 1.326 76 I CB 1.834 39.765 38.000 -0.115 0.000 1.427 76 I HN 0.453 nan 8.210 nan 0.000 0.537 77 P HA -0.050 nan 4.420 nan 0.000 0.225 77 P C -0.785 176.519 177.300 0.007 0.000 1.156 77 P CA 1.261 64.322 63.100 -0.065 0.000 0.787 77 P CB 0.057 31.736 31.700 -0.035 0.000 0.802 78 H N -3.633 115.437 119.070 -0.000 0.000 2.917 78 H HA 0.538 5.094 4.556 0.000 0.000 0.299 78 H C -1.190 174.139 175.328 0.001 0.000 1.418 78 H CA -1.116 54.932 56.048 0.001 0.000 1.138 78 H CB -0.319 29.444 29.762 0.001 0.000 1.830 78 H HN -0.335 nan 8.280 nan 0.000 0.514 79 E N 0.585 120.927 120.200 0.237 0.000 2.331 79 E HA 0.500 4.850 4.350 0.000 0.000 0.272 79 E C -0.577 176.165 176.600 0.237 0.000 1.036 79 E CA -0.368 56.122 56.400 0.150 0.000 0.864 79 E CB 0.704 30.459 29.700 0.091 0.000 1.035 79 E HN 0.505 nan 8.360 nan 0.000 0.408 80 I N -0.350 120.294 120.570 0.124 0.000 2.686 80 I HA 0.423 4.593 4.170 0.000 0.000 0.295 80 I C -0.612 175.543 176.117 0.063 0.000 1.114 80 I CA -0.847 60.524 61.300 0.117 0.000 1.038 80 I CB 2.007 40.064 38.000 0.096 0.000 1.238 80 I HN 0.386 nan 8.210 nan 0.000 0.420 81 E N 3.364 123.598 120.200 0.057 0.000 2.216 81 E HA 0.732 5.082 4.350 0.000 0.000 0.260 81 E C -1.843 174.785 176.600 0.047 0.000 0.880 81 E CA -0.536 55.889 56.400 0.043 0.000 0.765 81 E CB 2.100 31.821 29.700 0.036 0.000 1.174 81 E HN 0.536 nan 8.360 nan 0.000 0.417 82 V N 4.015 123.958 119.914 0.049 0.000 2.680 82 V HA 0.345 4.465 4.120 0.000 0.000 0.309 82 V C -0.630 175.511 176.094 0.080 0.000 1.052 82 V CA -0.716 61.622 62.300 0.064 0.000 0.908 82 V CB 2.085 33.947 31.823 0.064 0.000 1.001 82 V HN 0.669 nan 8.190 nan 0.000 0.431 83 E N 3.480 123.736 120.200 0.093 0.000 2.158 83 E HA 0.434 4.784 4.350 0.000 0.000 0.271 83 E C -1.648 175.053 176.600 0.168 0.000 0.911 83 E CA -0.483 55.976 56.400 0.099 0.000 0.767 83 E CB 2.428 32.158 29.700 0.051 0.000 1.120 83 E HN 0.490 nan 8.360 nan 0.000 0.405 84 F N 2.936 122.886 119.950 0.000 0.000 2.513 84 F HA 0.441 4.968 4.527 0.000 0.000 0.358 84 F C 0.664 176.446 175.800 -0.030 0.000 1.118 84 F CA 0.257 58.254 58.000 -0.004 0.000 1.037 84 F CB 0.638 39.646 39.000 0.013 0.000 1.276 84 F HN 0.718 nan 8.300 nan 0.000 0.446 85 G N 4.006 112.583 108.800 -0.372 0.000 2.543 85 G HA2 -0.215 3.745 3.960 0.000 0.000 0.286 85 G HA3 -0.215 3.745 3.960 0.000 0.000 0.286 85 G C 0.626 175.451 174.900 -0.125 0.000 1.153 85 G CA 0.245 45.166 45.100 -0.298 0.000 0.968 85 G HN 1.507 nan 8.290 nan 0.000 0.544 86 A N -0.330 122.441 122.820 -0.083 0.000 2.430 86 A HA 0.697 5.017 4.320 0.000 0.000 0.243 86 A C 0.996 178.574 177.584 -0.010 0.000 1.254 86 A CA 1.488 53.501 52.037 -0.041 0.000 0.914 86 A CB 0.141 19.116 19.000 -0.042 0.000 0.998 86 A HN 1.387 nan 8.150 nan 0.000 0.515 87 S N 0.637 116.345 115.700 0.014 0.000 2.480 87 S HA 0.486 4.956 4.470 0.000 0.000 0.286 87 S C -0.262 174.376 174.600 0.064 0.000 1.180 87 S CA -0.507 57.718 58.200 0.043 0.000 1.075 87 S CB 1.438 64.680 63.200 0.070 0.000 0.996 87 S HN 0.461 nan 8.310 nan 0.000 0.487 88 K N 2.660 123.087 120.400 0.045 0.000 2.324 88 K HA 0.561 4.881 4.320 0.000 0.000 0.253 88 K C -1.491 175.132 176.600 0.038 0.000 0.932 88 K CA -0.680 55.634 56.287 0.046 0.000 0.799 88 K CB 0.980 33.498 32.500 0.030 0.000 1.154 88 K HN 0.439 nan 8.250 nan 0.000 0.425 89 I N 4.521 125.115 120.570 0.040 0.000 2.509 89 I HA 0.383 4.553 4.170 0.000 0.000 0.293 89 I C -1.359 174.772 176.117 0.023 0.000 1.020 89 I CA -0.949 60.367 61.300 0.027 0.000 1.088 89 I CB 2.045 40.058 38.000 0.022 0.000 1.267 89 I HN 0.386 nan 8.210 nan 0.000 0.430 90 V N 7.909 127.833 119.914 0.017 0.000 2.444 90 V HA 0.476 4.596 4.120 0.000 0.000 0.294 90 V C -0.235 175.865 176.094 0.010 0.000 1.022 90 V CA -0.577 61.733 62.300 0.017 0.000 0.850 90 V CB 1.878 33.710 31.823 0.016 0.000 0.992 90 V HN 0.454 nan 8.190 nan 0.000 0.426 91 L N 4.975 126.204 121.223 0.010 0.000 2.341 91 L HA 0.675 5.015 4.340 0.000 0.000 0.278 91 L C -0.319 176.553 176.870 0.003 0.000 1.005 91 L CA -0.547 54.292 54.840 -0.002 0.000 0.818 91 L CB 1.937 43.986 42.059 -0.017 0.000 1.259 91 L HN 0.522 nan 8.230 nan 0.000 0.418 92 K N 5.021 125.420 120.400 -0.001 0.000 2.471 92 K HA 0.497 4.817 4.320 0.000 0.000 0.252 92 K C -2.630 173.968 176.600 -0.003 0.000 0.938 92 K CA -1.769 54.521 56.287 0.006 0.000 0.796 92 K CB 2.527 35.033 32.500 0.010 0.000 1.161 92 K HN 0.183 nan 8.250 nan 0.000 0.425 93 P HA 0.058 nan 4.420 nan 0.000 0.268 93 P C -1.289 176.010 177.300 -0.002 0.000 1.205 93 P CA -0.130 62.964 63.100 -0.009 0.000 0.771 93 P CB 1.254 32.952 31.700 -0.002 0.000 0.858 94 A N 2.177 124.994 122.820 -0.005 0.000 2.515 94 A HA 0.718 5.038 4.320 0.000 0.000 0.296 94 A C -0.324 177.259 177.584 -0.002 0.000 1.094 94 A CA -0.696 51.340 52.037 -0.002 0.000 0.718 94 A CB 1.461 20.459 19.000 -0.003 0.000 1.307 94 A HN 0.580 nan 8.150 nan 0.000 0.408 95 A N 1.267 124.087 122.820 -0.000 0.000 2.327 95 A HA 0.673 4.993 4.320 0.000 0.000 0.255 95 A C -2.489 175.095 177.584 -0.001 0.000 1.099 95 A CA -1.194 50.843 52.037 0.000 0.000 0.801 95 A CB -0.669 18.332 19.000 0.001 0.000 1.062 95 A HN 0.537 nan 8.150 nan 0.000 0.496 96 P HA 0.326 nan 4.420 nan 0.000 0.269 96 P C 0.931 178.231 177.300 -0.001 0.000 1.209 96 P CA 1.711 64.810 63.100 -0.001 0.000 0.776 96 P CB 0.725 32.425 31.700 -0.001 0.000 0.876 97 G N 1.081 109.881 108.800 -0.001 0.000 2.217 97 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 97 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 97 G C 1.147 176.046 174.900 -0.001 0.000 0.990 97 G CA 0.641 45.740 45.100 -0.001 0.000 0.627 97 G HN 0.484 nan 8.290 nan 0.000 0.522 98 T N 0.593 115.147 114.554 -0.001 0.000 2.857 98 T HA 0.402 4.752 4.350 0.000 0.000 0.266 98 T C 1.963 176.662 174.700 -0.002 0.000 1.048 98 T CA 2.121 64.220 62.100 -0.001 0.000 1.139 98 T CB -0.402 68.465 68.868 -0.002 0.000 0.874 98 T HN 2.251 nan 8.240 nan 0.000 0.455 99 G N 0.377 109.175 108.800 -0.003 0.000 2.698 99 G HA2 -0.162 3.798 3.960 0.000 0.000 0.225 99 G HA3 -0.162 3.798 3.960 0.000 0.000 0.225 99 G C -0.582 174.315 174.900 -0.004 0.000 1.345 99 G CA -0.567 44.531 45.100 -0.003 0.000 0.871 99 G HN 0.407 nan 8.290 nan 0.000 0.540 100 V N 0.768 120.679 119.914 -0.005 0.000 2.288 100 V HA 0.397 4.517 4.120 0.000 0.000 0.266 100 V C 0.168 176.260 176.094 -0.005 0.000 1.048 100 V CA -0.433 61.863 62.300 -0.006 0.000 0.842 100 V CB 0.886 32.705 31.823 -0.007 0.000 1.064 100 V HN 0.562 nan 8.190 nan 0.000 0.472 101 I N 5.243 125.810 120.570 -0.004 0.000 2.278 101 I HA 0.628 4.798 4.170 0.000 0.000 0.296 101 I C 0.585 176.700 176.117 -0.004 0.000 1.121 101 I CA 0.290 61.588 61.300 -0.003 0.000 1.267 101 I CB 0.261 38.260 38.000 -0.002 0.000 1.447 101 I HN 0.677 nan 8.210 nan 0.000 0.509 102 A N 4.067 126.884 122.820 -0.004 0.000 2.601 102 A HA 0.803 5.123 4.320 0.000 0.000 0.291 102 A C -0.087 177.495 177.584 -0.003 0.000 1.075 102 A CA -0.393 51.642 52.037 -0.004 0.000 0.671 102 A CB 0.373 19.369 19.000 -0.007 0.000 1.277 102 A HN 0.593 nan 8.150 nan 0.000 0.417 103 G N -0.438 108.361 108.800 -0.003 0.000 2.594 103 G HA2 0.562 4.522 3.960 0.000 0.000 0.243 103 G HA3 0.562 4.522 3.960 0.000 0.000 0.243 103 G C 1.209 176.107 174.900 -0.003 0.000 1.229 103 G CA 0.452 45.551 45.100 -0.002 0.000 0.843 103 G HN 1.954 nan 8.290 nan 0.000 0.578 104 A N 0.925 123.744 122.820 -0.002 0.000 1.940 104 A HA -0.137 4.183 4.320 0.000 0.000 0.221 104 A C 2.550 180.132 177.584 -0.005 0.000 1.190 104 A CA 2.372 54.408 52.037 -0.002 0.000 0.647 104 A CB -0.716 18.285 19.000 0.001 0.000 0.821 104 A HN 0.614 nan 8.150 nan 0.000 0.457 105 V N 1.009 120.919 119.914 -0.006 0.000 2.229 105 V HA -0.144 3.976 4.120 0.000 0.000 0.243 105 V C 0.007 176.092 176.094 -0.015 0.000 1.042 105 V CA 2.288 64.582 62.300 -0.010 0.000 1.000 105 V CB -1.647 30.169 31.823 -0.011 0.000 0.637 105 V HN 0.501 nan 8.190 nan 0.000 0.446 106 P HA -0.193 nan 4.420 nan 0.000 0.225 106 P C 1.524 178.813 177.300 -0.019 0.000 1.148 106 P CA 1.451 64.540 63.100 -0.019 0.000 0.779 106 P CB -0.057 31.634 31.700 -0.014 0.000 0.780 107 R N 0.748 121.240 120.500 -0.014 0.000 2.061 107 R HA -0.064 4.276 4.340 0.000 0.000 0.230 107 R C 2.349 178.640 176.300 -0.015 0.000 1.140 107 R CA 1.665 57.757 56.100 -0.013 0.000 0.940 107 R CB -1.104 29.191 30.300 -0.008 0.000 0.839 107 R HN 0.003 nan 8.270 nan 0.000 0.429 108 A N 1.538 124.350 122.820 -0.015 0.000 1.873 108 A HA -0.199 4.121 4.320 0.000 0.000 0.218 108 A C 2.276 179.844 177.584 -0.027 0.000 1.193 108 A CA 1.992 54.019 52.037 -0.017 0.000 0.629 108 A CB -0.796 18.196 19.000 -0.013 0.000 0.826 108 A HN 0.450 nan 8.150 nan 0.000 0.447 109 I N -0.537 120.013 120.570 -0.035 0.000 2.208 109 I HA -0.297 3.873 4.170 0.000 0.000 0.245 109 I C 2.448 178.537 176.117 -0.045 0.000 1.097 109 I CA 1.331 62.601 61.300 -0.050 0.000 1.363 109 I CB -0.403 37.562 38.000 -0.058 0.000 1.051 109 I HN 0.308 nan 8.210 nan 0.000 0.413 110 L N 0.134 121.335 121.223 -0.035 0.000 2.027 110 L HA -0.182 4.158 4.340 0.000 0.000 0.206 110 L C 2.604 179.459 176.870 -0.025 0.000 1.074 110 L CA 1.430 56.251 54.840 -0.032 0.000 0.745 110 L CB -0.621 41.422 42.059 -0.027 0.000 0.898 110 L HN 0.216 nan 8.230 nan 0.000 0.433 111 E N 0.240 120.429 120.200 -0.019 0.000 2.058 111 E HA -0.242 4.108 4.350 0.000 0.000 0.194 111 E C 2.265 178.859 176.600 -0.011 0.000 0.997 111 E CA 1.232 57.625 56.400 -0.012 0.000 0.801 111 E CB -0.207 29.488 29.700 -0.008 0.000 0.746 111 E HN 0.470 nan 8.360 nan 0.000 0.450 112 L N 0.211 121.424 121.223 -0.017 0.000 2.362 112 L HA -0.068 4.272 4.340 0.000 0.000 0.219 112 L C 2.245 179.104 176.870 -0.018 0.000 1.134 112 L CA 0.401 55.231 54.840 -0.016 0.000 0.807 112 L CB -0.226 41.814 42.059 -0.032 0.000 0.927 112 L HN 0.105 nan 8.230 nan 0.000 0.447 113 A N -0.364 122.439 122.820 -0.027 0.000 2.208 113 A HA 0.282 4.602 4.320 0.000 0.000 0.209 113 A C 1.670 179.248 177.584 -0.010 0.000 1.161 113 A CA 0.713 52.734 52.037 -0.026 0.000 0.782 113 A CB -0.303 18.674 19.000 -0.039 0.000 0.816 113 A HN 0.480 nan 8.150 nan 0.000 0.477 114 G N -1.173 107.624 108.800 -0.005 0.000 2.149 114 G HA2 -0.157 3.803 3.960 0.000 0.000 0.235 114 G HA3 -0.157 3.803 3.960 0.000 0.000 0.235 114 G C 0.023 174.919 174.900 -0.008 0.000 1.018 114 G CA 0.078 45.178 45.100 -0.000 0.000 0.728 114 G HN 0.715 nan 8.290 nan 0.000 0.508 115 V N -0.020 119.885 119.914 -0.014 0.000 2.546 115 V HA 0.651 4.771 4.120 0.000 0.000 0.284 115 V C 1.262 177.349 176.094 -0.012 0.000 1.050 115 V CA 0.964 63.254 62.300 -0.017 0.000 0.981 115 V CB 1.553 33.362 31.823 -0.024 0.000 0.990 115 V HN 0.370 nan 8.190 nan 0.000 0.474 116 T N 1.465 116.013 114.554 -0.011 0.000 2.964 116 T HA 0.173 4.523 4.350 0.000 0.000 0.250 116 T C 0.027 174.723 174.700 -0.007 0.000 0.982 116 T CA 0.190 62.285 62.100 -0.007 0.000 0.959 116 T CB 0.153 69.018 68.868 -0.005 0.000 1.141 116 T HN 0.747 nan 8.240 nan 0.000 0.494 117 D N 1.052 121.446 120.400 -0.009 0.000 2.686 117 D HA 0.509 5.149 4.640 0.000 0.000 0.249 117 D C -1.212 175.082 176.300 -0.011 0.000 1.260 117 D CA -0.192 53.803 54.000 -0.008 0.000 0.910 117 D CB 2.388 43.185 40.800 -0.006 0.000 1.323 117 D HN 0.304 nan 8.370 nan 0.000 0.561 118 I N 1.394 121.958 120.570 -0.010 0.000 2.828 118 I HA 0.284 4.454 4.170 0.000 0.000 0.295 118 I C -1.873 174.239 176.117 -0.008 0.000 1.459 118 I CA -0.611 60.682 61.300 -0.012 0.000 1.015 118 I CB 2.162 40.151 38.000 -0.018 0.000 1.345 118 I HN 0.195 nan 8.210 nan 0.000 0.449 119 L N 5.672 126.892 121.223 -0.006 0.000 2.307 119 L HA 0.719 5.059 4.340 0.000 0.000 0.284 119 L C -0.148 176.720 176.870 -0.003 0.000 1.023 119 L CA -0.316 54.522 54.840 -0.003 0.000 0.810 119 L CB 1.863 43.923 42.059 0.000 0.000 1.231 119 L HN 0.689 nan 8.230 nan 0.000 0.423 120 T N -0.383 114.170 114.554 -0.002 0.000 2.838 120 T HA 0.815 5.165 4.350 0.000 0.000 0.292 120 T C -1.012 173.689 174.700 0.002 0.000 1.113 120 T CA -0.864 61.235 62.100 -0.001 0.000 1.008 120 T CB 2.573 71.439 68.868 -0.004 0.000 1.259 120 T HN 0.374 nan 8.240 nan 0.000 0.520 121 K N 0.269 120.672 120.400 0.004 0.000 2.570 121 K HA 0.391 4.711 4.320 0.000 0.000 0.256 121 K C -1.720 174.885 176.600 0.007 0.000 0.939 121 K CA -0.258 56.032 56.287 0.005 0.000 0.833 121 K CB 1.982 34.485 32.500 0.006 0.000 1.318 121 K HN 0.792 nan 8.250 nan 0.000 0.433 122 E N 4.082 124.286 120.200 0.006 0.000 2.146 122 E HA 0.423 4.773 4.350 0.000 0.000 0.282 122 E C -0.486 176.119 176.600 0.009 0.000 0.989 122 E CA -0.591 55.814 56.400 0.009 0.000 0.799 122 E CB 1.068 30.772 29.700 0.006 0.000 1.088 122 E HN 0.390 nan 8.360 nan 0.000 0.397 123 L N 1.617 122.847 121.223 0.012 0.000 2.279 123 L HA 0.641 4.981 4.340 0.000 0.000 0.262 123 L C 0.867 177.743 176.870 0.010 0.000 1.019 123 L CA -0.687 54.159 54.840 0.010 0.000 0.823 123 L CB 1.624 43.690 42.059 0.011 0.000 1.358 123 L HN 0.833 nan 8.230 nan 0.000 0.432 124 G N 0.763 109.567 108.800 0.006 0.000 2.569 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.259 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.259 124 G C -0.035 174.866 174.900 0.001 0.000 1.263 124 G CA 0.054 45.155 45.100 0.003 0.000 0.928 124 G HN 0.777 nan 8.290 nan 0.000 0.572 125 S N 0.467 116.166 115.700 -0.002 0.000 2.525 125 S HA 0.316 4.786 4.470 0.000 0.000 0.285 125 S C 1.474 176.075 174.600 0.001 0.000 1.283 125 S CA 0.298 58.495 58.200 -0.005 0.000 1.072 125 S CB 0.360 63.552 63.200 -0.013 0.000 0.867 125 S HN 0.595 nan 8.310 nan 0.000 0.492 126 R N 3.459 123.958 120.500 -0.002 0.000 2.335 126 R HA 0.091 4.431 4.340 0.000 0.000 0.223 126 R C 0.493 176.789 176.300 -0.006 0.000 0.940 126 R CA -0.178 55.921 56.100 -0.001 0.000 1.086 126 R CB -1.091 29.209 30.300 -0.001 0.000 1.073 126 R HN 0.648 nan 8.270 nan 0.000 0.504 127 N N 2.812 121.505 118.700 -0.011 0.000 2.374 127 N HA -0.063 4.677 4.740 0.000 0.000 0.269 127 N C -1.766 173.726 175.510 -0.029 0.000 1.310 127 N CA -0.846 52.190 53.050 -0.023 0.000 0.877 127 N CB 1.250 39.717 38.487 -0.033 0.000 1.096 127 N HN -0.067 nan 8.380 nan 0.000 0.484 128 P HA -0.185 nan 4.420 nan 0.000 0.214 128 P C 1.450 178.710 177.300 -0.068 0.000 1.169 128 P CA 1.252 64.327 63.100 -0.043 0.000 0.908 128 P CB 0.200 31.875 31.700 -0.043 0.000 0.791 129 I N -0.563 119.927 120.570 -0.134 0.000 2.118 129 I HA -0.285 3.885 4.170 0.000 0.000 0.241 129 I C 2.020 178.043 176.117 -0.158 0.000 1.070 129 I CA 1.790 62.961 61.300 -0.215 0.000 1.327 129 I CB -1.119 36.647 38.000 -0.390 0.000 1.034 129 I HN -0.036 nan 8.210 nan 0.000 0.405 130 N N 0.224 118.864 118.700 -0.099 0.000 2.188 130 N HA -0.108 4.632 4.740 0.000 0.000 0.184 130 N C 1.942 177.511 175.510 0.097 0.000 1.018 130 N CA 1.116 54.209 53.050 0.073 0.000 0.858 130 N CB -0.244 38.316 38.487 0.122 0.000 0.989 130 N HN 0.214 nan 8.380 nan 0.000 0.426 131 I N 1.784 122.377 120.570 0.038 0.000 2.163 131 I HA -0.205 3.965 4.170 0.000 0.000 0.243 131 I C 2.350 178.475 176.117 0.012 0.000 1.085 131 I CA 0.672 61.990 61.300 0.030 0.000 1.347 131 I CB -1.419 36.587 38.000 0.010 0.000 1.044 131 I HN 0.012 nan 8.210 nan 0.000 0.408 132 A N 0.411 123.239 122.820 0.013 0.000 1.849 132 A HA -0.280 4.040 4.320 0.000 0.000 0.217 132 A C 2.228 179.809 177.584 -0.005 0.000 1.202 132 A CA 1.863 53.908 52.037 0.013 0.000 0.629 132 A CB -1.402 17.624 19.000 0.044 0.000 0.834 132 A HN 0.380 nan 8.150 nan 0.000 0.447 133 Y N 0.016 120.117 120.300 -0.332 0.000 2.241 133 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 133 Y C 2.928 178.476 175.900 -0.587 0.000 1.166 133 Y CA 0.593 58.325 58.100 -0.612 0.000 1.203 133 Y CB -1.000 36.699 38.460 -1.269 0.000 0.977 133 Y HN 0.357 nan 8.280 nan 0.000 0.529 134 A N -0.645 122.057 122.820 -0.196 0.000 1.877 134 A HA -0.188 4.132 4.320 0.000 0.000 0.216 134 A C 2.371 179.927 177.584 -0.046 0.000 1.186 134 A CA 2.219 54.229 52.037 -0.046 0.000 0.620 134 A CB -1.237 17.814 19.000 0.085 0.000 0.822 134 A HN 0.408 nan 8.150 nan 0.000 0.443 135 T N 0.359 114.884 114.554 -0.048 0.000 2.635 135 T HA -0.200 4.150 4.350 0.000 0.000 0.267 135 T C 2.019 176.676 174.700 -0.072 0.000 1.040 135 T CA 1.851 63.922 62.100 -0.047 0.000 1.156 135 T CB -0.320 68.521 68.868 -0.045 0.000 0.863 135 T HN 0.301 nan 8.240 nan 0.000 0.430 136 M N 1.092 120.625 119.600 -0.112 0.000 2.082 136 M HA -0.109 4.371 4.480 0.000 0.000 0.258 136 M C 2.326 178.565 176.300 -0.102 0.000 1.069 136 M CA 1.504 56.726 55.300 -0.130 0.000 1.102 136 M CB -1.219 31.261 32.600 -0.201 0.000 1.336 136 M HN 0.175 nan 8.290 nan 0.000 0.404 137 E N 0.169 120.308 120.200 -0.102 0.000 2.085 137 E HA -0.122 4.228 4.350 0.000 0.000 0.194 137 E C 2.083 178.672 176.600 -0.017 0.000 0.994 137 E CA 1.567 57.939 56.400 -0.047 0.000 0.801 137 E CB -0.287 29.408 29.700 -0.008 0.000 0.743 137 E HN 0.487 nan 8.360 nan 0.000 0.453 138 A N 1.160 123.970 122.820 -0.017 0.000 1.851 138 A HA -0.198 4.122 4.320 0.000 0.000 0.216 138 A C 2.479 180.051 177.584 -0.021 0.000 1.195 138 A CA 1.641 53.675 52.037 -0.004 0.000 0.622 138 A CB -0.937 18.058 19.000 -0.007 0.000 0.831 138 A HN 0.246 nan 8.150 nan 0.000 0.444 139 L N -1.119 120.078 121.223 -0.043 0.000 1.989 139 L HA -0.221 4.119 4.340 0.000 0.000 0.211 139 L C 2.797 179.643 176.870 -0.041 0.000 1.071 139 L CA 1.966 56.774 54.840 -0.054 0.000 0.749 139 L CB -0.576 41.446 42.059 -0.062 0.000 0.890 139 L HN 0.494 nan 8.230 nan 0.000 0.431 140 R N 0.252 120.729 120.500 -0.039 0.000 2.261 140 R HA -0.207 4.133 4.340 0.000 0.000 0.236 140 R C 1.895 178.194 176.300 -0.002 0.000 1.141 140 R CA 1.420 57.504 56.100 -0.026 0.000 1.001 140 R CB -0.009 30.270 30.300 -0.035 0.000 0.866 140 R HN 0.520 nan 8.270 nan 0.000 0.468 141 Q N -0.162 119.645 119.800 0.012 0.000 2.356 141 Q HA 0.169 4.509 4.340 0.000 0.000 0.205 141 Q C -0.167 175.885 176.000 0.086 0.000 0.901 141 Q CA -0.299 55.531 55.803 0.046 0.000 0.938 141 Q CB 0.535 29.307 28.738 0.057 0.000 1.081 141 Q HN 0.289 nan 8.270 nan 0.000 0.517 142 L N 2.244 123.490 121.223 0.038 0.000 2.559 142 L HA -0.002 4.338 4.340 0.000 0.000 0.274 142 L C 0.502 177.445 176.870 0.122 0.000 1.205 142 L CA 0.314 55.160 54.840 0.009 0.000 0.907 142 L CB 0.076 42.046 42.059 -0.149 0.000 1.153 142 L HN 0.035 nan 8.230 nan 0.000 0.490 143 R N 1.649 122.367 120.500 0.363 0.000 2.797 143 R HA 0.640 4.980 4.340 0.000 0.000 0.251 143 R C -0.389 176.024 176.300 0.187 0.000 1.107 143 R CA -0.675 55.550 56.100 0.208 0.000 1.084 143 R CB 1.813 32.200 30.300 0.145 0.000 1.205 143 R HN 0.461 nan 8.270 nan 0.000 0.515 144 T N -0.070 114.547 114.554 0.105 0.000 2.906 144 T HA 0.225 4.575 4.350 0.000 0.000 0.295 144 T C 0.985 175.720 174.700 0.058 0.000 1.075 144 T CA -0.621 61.527 62.100 0.079 0.000 1.005 144 T CB 2.002 70.896 68.868 0.043 0.000 1.136 144 T HN 0.485 nan 8.240 nan 0.000 0.498 145 K N 1.469 121.898 120.400 0.049 0.000 2.044 145 K HA -0.137 4.183 4.320 0.000 0.000 0.210 145 K C 2.158 178.771 176.600 0.022 0.000 1.049 145 K CA 1.848 58.153 56.287 0.030 0.000 0.927 145 K CB -0.445 32.070 32.500 0.025 0.000 0.713 145 K HN 0.603 nan 8.250 nan 0.000 0.443 146 A N 1.918 124.751 122.820 0.021 0.000 1.873 146 A HA -0.249 4.071 4.320 0.000 0.000 0.218 146 A C 1.734 179.328 177.584 0.016 0.000 1.193 146 A CA 2.232 54.278 52.037 0.016 0.000 0.629 146 A CB -0.780 18.229 19.000 0.015 0.000 0.826 146 A HN 0.470 nan 8.150 nan 0.000 0.447 147 D N -0.194 120.219 120.400 0.021 0.000 2.123 147 D HA -0.126 4.514 4.640 0.000 0.000 0.196 147 D C 2.125 178.434 176.300 0.015 0.000 0.992 147 D CA 1.685 55.697 54.000 0.020 0.000 0.833 147 D CB -0.628 40.190 40.800 0.030 0.000 0.954 147 D HN 0.277 nan 8.370 nan 0.000 0.455 148 V N 2.330 122.252 119.914 0.014 0.000 2.295 148 V HA -0.246 3.874 4.120 0.000 0.000 0.246 148 V C 2.495 178.591 176.094 0.003 0.000 1.049 148 V CA 2.107 64.409 62.300 0.004 0.000 1.024 148 V CB -0.816 31.006 31.823 -0.002 0.000 0.648 148 V HN 0.336 nan 8.190 nan 0.000 0.447 149 E N 0.815 121.018 120.200 0.005 0.000 2.204 149 E HA -0.274 4.076 4.350 0.000 0.000 0.195 149 E C 2.311 178.914 176.600 0.004 0.000 0.990 149 E CA 1.270 57.672 56.400 0.004 0.000 0.821 149 E CB -0.378 29.325 29.700 0.005 0.000 0.750 149 E HN 0.533 nan 8.360 nan 0.000 0.477 150 R N 0.558 121.062 120.500 0.006 0.000 2.066 150 R HA -0.118 4.222 4.340 0.000 0.000 0.232 150 R C 2.203 178.506 176.300 0.004 0.000 1.131 150 R CA 0.990 57.093 56.100 0.006 0.000 0.955 150 R CB -0.105 30.199 30.300 0.007 0.000 0.851 150 R HN 0.145 nan 8.270 nan 0.000 0.432 151 L N 0.809 122.035 121.223 0.004 0.000 2.046 151 L HA -0.123 4.217 4.340 0.000 0.000 0.208 151 L C 2.188 179.058 176.870 0.001 0.000 1.077 151 L CA 1.752 56.594 54.840 0.003 0.000 0.747 151 L CB -0.378 41.682 42.059 0.002 0.000 0.896 151 L HN 0.127 nan 8.230 nan 0.000 0.432 152 R N -0.942 119.558 120.500 -0.001 0.000 2.310 152 R HA -0.018 4.322 4.340 0.000 0.000 0.202 152 R C 1.901 178.201 176.300 -0.000 0.000 0.933 152 R CA 0.025 56.124 56.100 -0.002 0.000 1.054 152 R CB -0.042 30.255 30.300 -0.004 0.000 0.985 152 R HN 0.306 nan 8.270 nan 0.000 0.489 153 K N 1.226 121.627 120.400 0.001 0.000 2.031 153 K HA -0.064 4.256 4.320 0.000 0.000 0.205 153 K C 0.582 177.183 176.600 0.001 0.000 1.049 153 K CA 1.159 57.447 56.287 0.001 0.000 0.939 153 K CB -0.065 32.436 32.500 0.002 0.000 0.717 153 K HN 0.253 nan 8.250 nan 0.000 0.438 154 G N 0.783 109.584 108.800 0.001 0.000 2.387 154 G HA2 -0.072 3.888 3.960 0.000 0.000 0.270 154 G HA3 -0.072 3.888 3.960 0.000 0.000 0.270 154 G C -0.275 174.625 174.900 0.002 0.000 0.957 154 G CA 0.861 45.962 45.100 0.001 0.000 1.352 154 G HN 0.745 nan 8.290 nan 0.000 0.457 155 E N 0.000 120.201 120.200 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