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 2vqe_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 0.000 176.352 176.300 0.086 0.000 2.045 5 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 5 D CB 0.000 40.662 40.800 -0.229 0.000 0.688 6 F N 1.753 121.704 119.950 0.002 0.000 2.445 6 F HA 0.317 4.844 4.527 0.000 0.000 0.359 6 F C 1.206 177.009 175.800 0.005 0.000 1.101 6 F CA -0.491 57.510 58.000 0.003 0.000 1.177 6 F CB 1.364 40.366 39.000 0.003 0.000 1.110 6 F HN 0.131 nan 8.300 nan 0.000 0.522 7 E N 3.419 123.736 120.200 0.194 0.000 2.318 7 E HA 0.209 4.559 4.350 0.000 0.000 0.265 7 E C -0.978 175.654 176.600 0.053 0.000 1.069 7 E CA -0.518 55.939 56.400 0.094 0.000 0.893 7 E CB 1.406 31.142 29.700 0.061 0.000 1.076 7 E HN 0.672 nan 8.360 nan 0.000 0.414 8 E N 2.560 122.782 120.200 0.037 0.000 2.290 8 E HA 0.292 4.642 4.350 0.000 0.000 0.274 8 E C -1.735 174.874 176.600 0.014 0.000 0.889 8 E CA -0.709 55.703 56.400 0.020 0.000 0.760 8 E CB 1.550 31.273 29.700 0.037 0.000 1.206 8 E HN 0.351 nan 8.360 nan 0.000 0.419 9 K N 4.987 125.390 120.400 0.005 0.000 2.498 9 K HA 0.394 4.714 4.320 0.000 0.000 0.254 9 K C -1.022 175.583 176.600 0.010 0.000 0.933 9 K CA -0.822 55.469 56.287 0.006 0.000 0.806 9 K CB 1.571 34.071 32.500 -0.001 0.000 1.301 9 K HN 0.635 nan 8.250 nan 0.000 0.432 10 M N 4.304 123.914 119.600 0.017 0.000 2.238 10 M HA 0.297 4.777 4.480 0.000 0.000 0.350 10 M C -0.099 176.210 176.300 0.016 0.000 1.138 10 M CA -0.766 54.551 55.300 0.027 0.000 1.040 10 M CB 1.113 33.738 32.600 0.041 0.000 1.639 10 M HN 0.487 nan 8.290 nan 0.000 0.451 11 I N 3.143 123.719 120.570 0.010 0.000 2.141 11 I HA 0.074 4.244 4.170 0.000 0.000 0.236 11 I C 0.815 176.934 176.117 0.004 0.000 1.071 11 I CA 1.135 62.429 61.300 -0.010 0.000 1.345 11 I CB -0.937 37.035 38.000 -0.045 0.000 1.066 11 I HN 0.770 nan 8.210 nan 0.000 0.406 12 L N -0.506 120.732 121.223 0.026 0.000 2.465 12 L HA 0.599 4.939 4.340 0.000 0.000 0.257 12 L C -1.138 175.795 176.870 0.105 0.000 0.988 12 L CA -0.888 53.980 54.840 0.047 0.000 0.827 12 L CB 1.877 43.948 42.059 0.020 0.000 1.397 12 L HN -0.010 nan 8.230 nan 0.000 0.410 13 I N 2.248 122.884 120.570 0.110 0.000 2.466 13 I HA 0.634 4.804 4.170 0.000 0.000 0.289 13 I C -0.130 176.085 176.117 0.162 0.000 1.026 13 I CA -0.555 60.840 61.300 0.159 0.000 1.078 13 I CB 2.124 40.206 38.000 0.137 0.000 1.249 13 I HN 0.810 nan 8.210 nan 0.000 0.429 14 R N 4.787 125.403 120.500 0.193 0.000 2.888 14 R HA 0.697 5.037 4.340 0.000 0.000 0.266 14 R C -0.917 175.429 176.300 0.078 0.000 1.020 14 R CA -1.091 55.087 56.100 0.130 0.000 0.963 14 R CB 2.179 32.547 30.300 0.113 0.000 1.197 14 R HN 0.570 nan 8.270 nan 0.000 0.481 15 R N 2.002 122.465 120.500 -0.061 0.000 2.363 15 R HA 0.184 4.524 4.340 0.000 0.000 0.297 15 R C -0.593 175.609 176.300 -0.164 0.000 1.208 15 R CA -0.264 55.629 56.100 -0.346 0.000 1.121 15 R CB 1.012 31.003 30.300 -0.515 0.000 1.124 15 R HN 0.946 nan 8.270 nan 0.000 0.561 16 T N 0.062 114.553 114.554 -0.106 0.000 2.689 16 T HA 0.674 5.024 4.350 0.000 0.000 0.308 16 T C 0.234 174.946 174.700 0.021 0.000 1.021 16 T CA -0.434 61.658 62.100 -0.014 0.000 0.973 16 T CB 1.405 70.277 68.868 0.005 0.000 1.113 16 T HN 0.542 nan 8.240 nan 0.000 0.522 17 A N 0.681 123.504 122.820 0.005 0.000 2.577 17 A HA 0.651 4.971 4.320 0.000 0.000 0.297 17 A C -0.362 177.163 177.584 -0.098 0.000 1.060 17 A CA -1.302 50.691 52.037 -0.072 0.000 0.697 17 A CB 1.230 20.186 19.000 -0.073 0.000 1.281 17 A HN 1.146 nan 8.150 nan 0.000 0.402 18 R N 1.443 121.858 120.500 -0.141 0.000 2.923 18 R HA 0.916 5.256 4.340 0.000 0.000 0.252 18 R C -0.790 175.429 176.300 -0.135 0.000 1.130 18 R CA -0.918 55.120 56.100 -0.103 0.000 1.043 18 R CB 0.954 31.209 30.300 -0.074 0.000 1.205 18 R HN 0.504 nan 8.270 nan 0.000 0.495 19 M N 0.805 120.349 119.600 -0.094 0.000 2.578 19 M HA 0.409 4.889 4.480 0.000 0.000 0.321 19 M C -0.627 175.630 176.300 -0.072 0.000 1.182 19 M CA -0.497 54.748 55.300 -0.091 0.000 0.965 19 M CB 1.795 34.355 32.600 -0.066 0.000 1.694 19 M HN 0.724 nan 8.290 nan 0.000 0.461 20 Q N 0.786 120.543 119.800 -0.070 0.000 2.527 20 Q HA 0.563 4.903 4.340 0.000 0.000 0.280 20 Q C -1.549 174.423 176.000 -0.046 0.000 0.977 20 Q CA -0.456 55.316 55.803 -0.053 0.000 0.837 20 Q CB 2.425 31.130 28.738 -0.055 0.000 1.454 20 Q HN 0.901 nan 8.270 nan 0.000 0.387 21 A N 0.625 123.425 122.820 -0.033 0.000 2.609 21 A HA 0.361 4.681 4.320 0.000 0.000 0.232 21 A C 1.237 178.804 177.584 -0.029 0.000 1.041 21 A CA 1.860 53.881 52.037 -0.027 0.000 0.753 21 A CB -0.738 18.250 19.000 -0.020 0.000 0.966 21 A HN 1.639 nan 8.150 nan 0.000 0.510 22 G N 0.846 109.631 108.800 -0.026 0.000 2.383 22 G HA2 0.260 4.220 3.960 0.000 0.000 0.229 22 G HA3 0.260 4.220 3.960 0.000 0.000 0.229 22 G C 1.432 176.312 174.900 -0.034 0.000 1.089 22 G CA 0.872 45.957 45.100 -0.024 0.000 0.640 22 G HN 3.031 nan 8.290 nan 0.000 0.510 23 G N -1.050 107.717 108.800 -0.054 0.000 2.333 23 G HA2 0.533 4.493 3.960 0.000 0.000 0.288 23 G HA3 0.533 4.493 3.960 0.000 0.000 0.288 23 G C -0.713 174.103 174.900 -0.140 0.000 1.286 23 G CA -0.055 44.998 45.100 -0.078 0.000 0.865 23 G HN 0.725 nan 8.290 nan 0.000 0.506 24 R N -0.168 120.201 120.500 -0.217 0.000 2.615 24 R HA 0.668 5.008 4.340 0.000 0.000 0.270 24 R C -0.273 175.696 176.300 -0.552 0.000 1.081 24 R CA -0.258 55.596 56.100 -0.409 0.000 1.154 24 R CB 0.754 30.702 30.300 -0.587 0.000 1.063 24 R HN 0.402 nan 8.270 nan 0.000 0.519 25 R N 2.331 122.479 120.500 -0.586 0.000 2.625 25 R HA 0.198 4.538 4.340 0.000 0.000 0.286 25 R C -0.937 175.127 176.300 -0.394 0.000 1.406 25 R CA -0.409 55.427 56.100 -0.440 0.000 1.052 25 R CB 0.876 31.060 30.300 -0.194 0.000 1.203 25 R HN 0.422 nan 8.270 nan 0.000 0.502 26 F N 1.762 121.674 119.950 -0.063 0.000 2.490 26 F HA 0.306 4.833 4.527 0.000 0.000 0.336 26 F C 1.105 176.815 175.800 -0.150 0.000 1.178 26 F CA 0.094 58.002 58.000 -0.153 0.000 1.301 26 F CB 0.542 39.418 39.000 -0.207 0.000 1.175 26 F HN 0.243 nan 8.300 nan 0.000 0.593 27 R N 0.931 121.377 120.500 -0.091 0.000 2.680 27 R HA 0.565 4.905 4.340 0.000 0.000 0.269 27 R C -2.199 173.925 176.300 -0.294 0.000 1.026 27 R CA -0.743 55.326 56.100 -0.052 0.000 0.889 27 R CB 1.362 31.665 30.300 0.006 0.000 1.241 27 R HN 0.498 nan 8.270 nan 0.000 0.463 28 F N 0.052 120.030 119.950 0.046 0.000 2.522 28 F HA 0.700 5.227 4.527 0.000 0.000 0.324 28 F C 0.702 176.490 175.800 -0.020 0.000 1.077 28 F CA -0.637 57.380 58.000 0.030 0.000 0.944 28 F CB 2.569 41.583 39.000 0.023 0.000 1.175 28 F HN 0.597 nan 8.300 nan 0.000 0.468 29 G N 0.362 109.265 108.800 0.171 0.000 2.566 29 G HA2 0.719 4.679 3.960 0.000 0.000 0.311 29 G HA3 0.719 4.679 3.960 0.000 0.000 0.311 29 G C -1.957 173.050 174.900 0.178 0.000 1.322 29 G CA -0.964 44.133 45.100 -0.004 0.000 0.969 29 G HN 0.868 nan 8.290 nan 0.000 0.490 30 A N 2.210 125.084 122.820 0.090 0.000 2.359 30 A HA 0.725 5.045 4.320 0.000 0.000 0.303 30 A C -0.925 176.925 177.584 0.442 0.000 1.066 30 A CA -0.537 51.649 52.037 0.248 0.000 0.730 30 A CB 1.472 20.553 19.000 0.134 0.000 1.211 30 A HN 0.693 nan 8.150 nan 0.000 0.439 31 L N 3.879 125.332 121.223 0.383 0.000 2.276 31 L HA 0.545 4.885 4.340 0.000 0.000 0.286 31 L C -1.193 175.750 176.870 0.122 0.000 1.024 31 L CA -0.492 54.501 54.840 0.256 0.000 0.826 31 L CB 1.237 43.281 42.059 -0.025 0.000 1.211 31 L HN 0.510 nan 8.230 nan 0.000 0.422 32 V N 5.053 125.039 119.914 0.121 0.000 2.604 32 V HA 0.447 4.567 4.120 0.000 0.000 0.305 32 V C -0.030 176.083 176.094 0.032 0.000 1.043 32 V CA -0.668 61.672 62.300 0.068 0.000 0.888 32 V CB 2.421 34.292 31.823 0.081 0.000 0.995 32 V HN 0.388 nan 8.190 nan 0.000 0.429 33 V N 4.744 124.657 119.914 -0.003 0.000 2.532 33 V HA 0.656 4.776 4.120 0.000 0.000 0.295 33 V C -0.221 175.840 176.094 -0.055 0.000 1.041 33 V CA -0.621 61.657 62.300 -0.036 0.000 0.926 33 V CB 1.839 33.633 31.823 -0.047 0.000 0.992 33 V HN 0.577 nan 8.190 nan 0.000 0.457 34 V N 2.631 122.477 119.914 -0.114 0.000 2.760 34 V HA 1.009 5.129 4.120 0.000 0.000 0.309 34 V C 0.068 175.961 176.094 -0.334 0.000 1.077 34 V CA 0.505 62.693 62.300 -0.188 0.000 0.910 34 V CB 1.953 33.652 31.823 -0.205 0.000 1.008 34 V HN 1.197 nan 8.190 nan 0.000 0.424 35 G N 3.428 112.042 108.800 -0.309 0.000 2.576 35 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 35 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 35 G C -0.726 174.170 174.900 -0.007 0.000 1.442 35 G CA 0.186 45.106 45.100 -0.301 0.000 0.792 35 G HN 0.762 nan 8.290 nan 0.000 0.491 36 D N -1.504 118.982 120.400 0.143 0.000 2.349 36 D HA 0.092 4.732 4.640 0.000 0.000 0.214 36 D C 1.158 177.525 176.300 0.112 0.000 1.063 36 D CA -0.399 53.752 54.000 0.252 0.000 0.847 36 D CB 0.165 41.161 40.800 0.326 0.000 0.933 36 D HN 0.561 nan 8.370 nan 0.000 0.513 37 R N -0.910 119.625 120.500 0.059 0.000 3.875 37 R HA -0.211 4.129 4.340 0.000 0.000 0.321 37 R C -0.268 176.051 176.300 0.032 0.000 1.196 37 R CA 1.023 57.142 56.100 0.032 0.000 0.868 37 R CB -2.151 28.168 30.300 0.030 0.000 1.333 37 R HN 0.414 nan 8.270 nan 0.000 0.522 38 Q N -1.103 118.724 119.800 0.045 0.000 2.074 38 Q HA 0.262 4.602 4.340 0.000 0.000 0.265 38 Q C 0.721 176.743 176.000 0.035 0.000 0.855 38 Q CA 0.383 56.208 55.803 0.037 0.000 1.083 38 Q CB 1.855 30.620 28.738 0.044 0.000 1.260 38 Q HN 0.463 nan 8.270 nan 0.000 0.427 39 G N 1.474 110.289 108.800 0.025 0.000 2.184 39 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 39 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 39 G C -0.031 174.880 174.900 0.019 0.000 0.995 39 G CA -0.642 44.468 45.100 0.017 0.000 0.651 39 G HN 0.177 nan 8.290 nan 0.000 0.511 40 R N 0.112 120.631 120.500 0.031 0.000 2.439 40 R HA 0.636 4.976 4.340 0.000 0.000 0.310 40 R C -0.529 175.712 176.300 -0.098 0.000 0.955 40 R CA -0.503 55.604 56.100 0.013 0.000 0.853 40 R CB 2.527 32.911 30.300 0.139 0.000 1.171 40 R HN 0.290 nan 8.270 nan 0.000 0.449 41 V N -0.256 119.583 119.914 -0.125 0.000 2.962 41 V HA 0.896 5.016 4.120 0.000 0.000 0.313 41 V C 0.078 176.066 176.094 -0.177 0.000 1.099 41 V CA -1.103 61.093 62.300 -0.172 0.000 0.971 41 V CB 2.208 33.968 31.823 -0.106 0.000 1.028 41 V HN 0.862 nan 8.190 nan 0.000 0.430 42 G N 1.692 110.372 108.800 -0.201 0.000 2.682 42 G HA2 0.664 4.624 3.960 0.000 0.000 0.300 42 G HA3 0.664 4.624 3.960 0.000 0.000 0.300 42 G C -1.800 173.052 174.900 -0.080 0.000 1.391 42 G CA -0.638 44.377 45.100 -0.142 0.000 0.990 42 G HN 0.723 nan 8.290 nan 0.000 0.501 43 L N 1.759 122.970 121.223 -0.019 0.000 2.341 43 L HA 0.822 5.162 4.340 0.000 0.000 0.278 43 L C 0.105 177.036 176.870 0.102 0.000 1.005 43 L CA -0.633 54.223 54.840 0.026 0.000 0.818 43 L CB 1.731 43.815 42.059 0.042 0.000 1.259 43 L HN 0.715 nan 8.230 nan 0.000 0.418 44 G N 3.244 112.121 108.800 0.129 0.000 2.662 44 G HA2 0.510 4.470 3.960 0.000 0.000 0.302 44 G HA3 0.510 4.470 3.960 0.000 0.000 0.302 44 G C -2.071 173.010 174.900 0.301 0.000 1.389 44 G CA -0.288 44.948 45.100 0.226 0.000 0.998 44 G HN 0.348 nan 8.290 nan 0.000 0.502 45 F N 2.595 122.603 119.950 0.097 0.000 2.434 45 F HA 0.711 5.238 4.527 0.000 0.000 0.355 45 F C 0.240 176.081 175.800 0.068 0.000 1.115 45 F CA -1.418 56.621 58.000 0.066 0.000 1.010 45 F CB 1.653 40.686 39.000 0.054 0.000 1.234 45 F HN 0.613 nan 8.300 nan 0.000 0.439 46 G N 4.586 113.318 108.800 -0.115 0.000 2.461 46 G HA2 0.608 4.568 3.960 0.000 0.000 0.323 46 G HA3 0.608 4.568 3.960 0.000 0.000 0.323 46 G C -1.521 173.224 174.900 -0.258 0.000 1.229 46 G CA -0.790 44.275 45.100 -0.059 0.000 0.941 46 G HN 0.443 nan 8.290 nan 0.000 0.477 47 K N 0.106 120.388 120.400 -0.197 0.000 2.316 47 K HA 0.835 5.155 4.320 0.000 0.000 0.251 47 K C -0.258 176.342 176.600 0.000 0.000 0.934 47 K CA -0.318 55.883 56.287 -0.144 0.000 0.802 47 K CB 2.488 34.868 32.500 -0.200 0.000 1.171 47 K HN 0.823 nan 8.250 nan 0.000 0.426 48 A N 2.427 125.286 122.820 0.065 0.000 2.610 48 A HA 0.543 4.863 4.320 0.000 0.000 0.291 48 A C -2.406 175.282 177.584 0.174 0.000 1.086 48 A CA -1.353 50.737 52.037 0.090 0.000 0.677 48 A CB 0.909 19.943 19.000 0.056 0.000 1.278 48 A HN 0.474 nan 8.150 nan 0.000 0.414 49 P HA -0.065 nan 4.420 nan 0.000 0.220 49 P C 0.098 177.543 177.300 0.242 0.000 1.144 49 P CA 1.690 64.906 63.100 0.192 0.000 0.800 49 P CB 0.401 32.165 31.700 0.107 0.000 0.772 50 E N -2.414 117.840 120.200 0.091 0.000 2.314 50 E HA 0.192 4.543 4.350 0.000 0.000 0.272 50 E C 0.842 177.278 176.600 -0.274 0.000 0.884 50 E CA -0.660 55.647 56.400 -0.155 0.000 0.753 50 E CB 1.049 30.677 29.700 -0.121 0.000 1.213 50 E HN -0.377 nan 8.360 nan 0.000 0.432 51 V N 4.813 124.331 119.914 -0.660 0.000 2.222 51 V HA -0.226 3.894 4.120 0.000 0.000 0.252 51 V C -1.185 174.808 176.094 -0.168 0.000 1.060 51 V CA 2.582 64.627 62.300 -0.424 0.000 1.027 51 V CB -1.440 30.102 31.823 -0.469 0.000 0.644 51 V HN 0.668 nan 8.190 nan 0.000 0.448 52 P HA -0.184 nan 4.420 nan 0.000 0.211 52 P C 1.945 179.216 177.300 -0.049 0.000 1.181 52 P CA 1.682 64.734 63.100 -0.081 0.000 0.929 52 P CB -0.240 31.412 31.700 -0.080 0.000 0.789 53 L N -1.554 119.640 121.223 -0.050 0.000 2.137 53 L HA -0.260 4.080 4.340 0.000 0.000 0.213 53 L C 2.405 179.274 176.870 -0.002 0.000 1.085 53 L CA 1.863 56.687 54.840 -0.027 0.000 0.760 53 L CB -1.560 40.485 42.059 -0.023 0.000 0.893 53 L HN -0.016 nan 8.230 nan 0.000 0.434 54 A N 0.197 123.018 122.820 0.002 0.000 1.873 54 A HA -0.085 4.235 4.320 0.000 0.000 0.215 54 A C 2.373 179.985 177.584 0.046 0.000 1.186 54 A CA 1.656 53.712 52.037 0.032 0.000 0.616 54 A CB -0.762 18.270 19.000 0.052 0.000 0.823 54 A HN 0.167 nan 8.150 nan 0.000 0.442 55 V N 0.279 120.213 119.914 0.033 0.000 2.261 55 V HA -0.343 3.777 4.120 0.000 0.000 0.246 55 V C 2.743 178.871 176.094 0.057 0.000 1.047 55 V CA 2.343 64.672 62.300 0.049 0.000 1.015 55 V CB -1.039 30.800 31.823 0.026 0.000 0.642 55 V HN 0.760 nan 8.190 nan 0.000 0.446 56 Q N 0.350 120.169 119.800 0.031 0.000 2.077 56 Q HA -0.332 4.008 4.340 0.000 0.000 0.206 56 Q C 2.412 178.441 176.000 0.048 0.000 0.989 56 Q CA 2.516 58.337 55.803 0.028 0.000 0.853 56 Q CB -0.202 28.534 28.738 -0.004 0.000 0.907 56 Q HN 0.631 nan 8.270 nan 0.000 0.418 57 K N -0.568 119.859 120.400 0.044 0.000 2.097 57 K HA -0.140 4.180 4.320 0.000 0.000 0.206 57 K C 1.942 178.656 176.600 0.190 0.000 1.049 57 K CA 1.006 57.328 56.287 0.057 0.000 0.933 57 K CB -0.166 32.388 32.500 0.089 0.000 0.717 57 K HN 0.298 nan 8.250 nan 0.000 0.442 58 A N 0.859 123.807 122.820 0.214 0.000 1.858 58 A HA -0.088 4.232 4.320 0.000 0.000 0.216 58 A C 2.376 180.090 177.584 0.216 0.000 1.190 58 A CA 1.949 54.150 52.037 0.273 0.000 0.617 58 A CB -1.470 17.645 19.000 0.191 0.000 0.827 58 A HN 0.518 nan 8.150 nan 0.000 0.443 59 G N -1.356 107.528 108.800 0.139 0.000 2.513 59 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 59 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 59 G C 1.576 176.535 174.900 0.098 0.000 1.160 59 G CA 1.533 46.695 45.100 0.103 0.000 0.767 59 G HN 0.668 nan 8.290 nan 0.000 0.571 60 Y N 0.374 120.650 120.300 -0.040 0.000 2.207 60 Y HA -0.185 4.365 4.550 0.000 0.000 0.287 60 Y C 2.526 178.357 175.900 -0.115 0.000 1.156 60 Y CA 1.651 59.680 58.100 -0.118 0.000 1.182 60 Y CB -0.273 38.039 38.460 -0.247 0.000 0.979 60 Y HN 0.265 nan 8.280 nan 0.000 0.521 61 Y N -0.335 119.946 120.300 -0.032 0.000 2.263 61 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 61 Y C 2.650 178.492 175.900 -0.095 0.000 1.130 61 Y CA 0.876 58.912 58.100 -0.106 0.000 1.179 61 Y CB -1.151 37.343 38.460 0.057 0.000 0.998 61 Y HN 0.234 nan 8.280 nan 0.000 0.532 62 A N 0.690 123.575 122.820 0.108 0.000 1.851 62 A HA -0.252 4.068 4.320 0.000 0.000 0.216 62 A C 2.221 179.777 177.584 -0.047 0.000 1.195 62 A CA 2.004 54.060 52.037 0.032 0.000 0.622 62 A CB -0.716 18.290 19.000 0.010 0.000 0.831 62 A HN 0.421 nan 8.150 nan 0.000 0.444 63 R N -1.234 119.226 120.500 -0.066 0.000 2.303 63 R HA -0.049 4.291 4.340 0.000 0.000 0.225 63 R C 1.983 178.255 176.300 -0.047 0.000 1.114 63 R CA 1.265 57.341 56.100 -0.041 0.000 1.007 63 R CB -0.190 30.143 30.300 0.055 0.000 0.861 63 R HN 0.467 nan 8.270 nan 0.000 0.471 64 R N 0.482 120.917 120.500 -0.109 0.000 2.362 64 R HA 0.046 4.386 4.340 0.000 0.000 0.227 64 R C -0.231 176.049 176.300 -0.034 0.000 0.905 64 R CA 0.037 56.078 56.100 -0.099 0.000 1.067 64 R CB 0.323 30.496 30.300 -0.212 0.000 1.078 64 R HN -0.012 nan 8.270 nan 0.000 0.516 65 N N 0.347 119.033 118.700 -0.024 0.000 2.752 65 N HA 0.120 4.860 4.740 0.000 0.000 0.260 65 N C -1.165 174.325 175.510 -0.032 0.000 1.562 65 N CA -0.334 52.709 53.050 -0.012 0.000 0.788 65 N CB 0.501 38.996 38.487 0.014 0.000 1.192 65 N HN -0.112 nan 8.380 nan 0.000 0.503 66 M N 1.010 120.592 119.600 -0.030 0.000 2.367 66 M HA 0.491 4.971 4.480 0.000 0.000 0.339 66 M C -0.465 175.817 176.300 -0.030 0.000 1.177 66 M CA -0.999 54.274 55.300 -0.044 0.000 1.068 66 M CB 1.557 34.149 32.600 -0.013 0.000 1.602 66 M HN -0.041 nan 8.290 nan 0.000 0.457 67 V N 1.566 121.456 119.914 -0.041 0.000 2.656 67 V HA 0.288 4.408 4.120 0.000 0.000 0.307 67 V C -0.439 175.643 176.094 -0.020 0.000 1.051 67 V CA -0.721 61.562 62.300 -0.029 0.000 0.893 67 V CB 2.125 33.926 31.823 -0.037 0.000 0.999 67 V HN 0.813 nan 8.190 nan 0.000 0.426 68 E N 3.532 123.728 120.200 -0.007 0.000 1.993 68 E HA 0.350 4.700 4.350 0.000 0.000 0.271 68 E C -0.767 175.829 176.600 -0.007 0.000 1.008 68 E CA -0.216 56.186 56.400 0.002 0.000 0.814 68 E CB 0.925 30.632 29.700 0.012 0.000 1.098 68 E HN 0.443 nan 8.360 nan 0.000 0.407 69 V N 7.855 127.761 119.914 -0.013 0.000 2.439 69 V HA 0.189 4.309 4.120 0.000 0.000 0.271 69 V C -1.719 174.363 176.094 -0.019 0.000 1.040 69 V CA -1.230 61.056 62.300 -0.023 0.000 1.002 69 V CB 0.786 32.592 31.823 -0.029 0.000 1.000 69 V HN 0.674 nan 8.190 nan 0.000 0.477 70 P HA 0.202 nan 4.420 nan 0.000 0.244 70 P C 0.038 177.322 177.300 -0.028 0.000 1.769 70 P CA -0.108 62.980 63.100 -0.021 0.000 1.102 70 P CB 0.235 31.923 31.700 -0.019 0.000 1.937 71 L N 1.839 123.050 121.223 -0.020 0.000 2.461 71 L HA 0.131 4.471 4.340 0.000 0.000 0.259 71 L C 1.078 177.939 176.870 -0.015 0.000 1.248 71 L CA 0.317 55.145 54.840 -0.020 0.000 0.823 71 L CB -0.054 41.998 42.059 -0.012 0.000 1.111 71 L HN 0.310 nan 8.230 nan 0.000 0.516 72 Q N 1.183 120.975 119.800 -0.014 0.000 2.821 72 Q HA 0.080 4.420 4.340 0.000 0.000 0.217 72 Q C -0.642 175.354 176.000 -0.007 0.000 0.775 72 Q CA -0.266 55.532 55.803 -0.008 0.000 0.930 72 Q CB 0.932 29.665 28.738 -0.008 0.000 1.511 72 Q HN 0.747 nan 8.270 nan 0.000 0.457 73 N N 1.274 119.972 118.700 -0.004 0.000 2.708 73 N HA -0.302 4.438 4.740 0.000 0.000 0.249 73 N C 0.563 176.070 175.510 -0.005 0.000 1.097 73 N CA 0.851 53.899 53.050 -0.003 0.000 0.710 73 N CB -0.492 37.994 38.487 -0.001 0.000 1.032 73 N HN 1.093 nan 8.380 nan 0.000 0.551 74 G N -2.226 106.570 108.800 -0.007 0.000 2.175 74 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 74 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 74 G C 0.088 174.979 174.900 -0.014 0.000 0.982 74 G CA 0.698 45.793 45.100 -0.009 0.000 0.641 74 G HN 0.617 nan 8.290 nan 0.000 0.527 75 T N -0.634 113.910 114.554 -0.018 0.000 2.778 75 T HA 0.665 5.015 4.350 0.000 0.000 0.293 75 T C -0.583 174.093 174.700 -0.040 0.000 1.144 75 T CA -0.460 61.624 62.100 -0.026 0.000 1.010 75 T CB 1.300 70.156 68.868 -0.020 0.000 1.325 75 T HN 0.315 nan 8.240 nan 0.000 0.515 76 I N 3.520 124.056 120.570 -0.057 0.000 2.638 76 I HA 0.295 4.465 4.170 0.000 0.000 0.286 76 I C -1.103 174.949 176.117 -0.107 0.000 1.088 76 I CA -1.983 59.256 61.300 -0.101 0.000 1.397 76 I CB 1.328 39.252 38.000 -0.127 0.000 1.414 76 I HN 0.450 nan 8.210 nan 0.000 0.566 77 P HA -0.080 nan 4.420 nan 0.000 0.226 77 P C -0.737 176.557 177.300 -0.010 0.000 1.153 77 P CA 1.309 64.362 63.100 -0.080 0.000 0.777 77 P CB -0.049 31.622 31.700 -0.049 0.000 0.794 78 H N -3.826 115.244 119.070 0.000 0.000 2.868 78 H HA 0.486 5.042 4.556 0.000 0.000 0.278 78 H C -1.345 173.983 175.328 0.001 0.000 1.454 78 H CA -1.087 54.962 56.048 0.001 0.000 1.145 78 H CB -0.463 29.300 29.762 0.001 0.000 1.808 78 H HN -0.338 nan 8.280 nan 0.000 0.500 79 E N 0.661 121.019 120.200 0.264 0.000 2.289 79 E HA 0.503 4.853 4.350 0.000 0.000 0.278 79 E C -0.543 176.205 176.600 0.246 0.000 1.032 79 E CA -0.381 56.120 56.400 0.168 0.000 0.854 79 E CB 0.754 30.512 29.700 0.096 0.000 1.046 79 E HN 0.514 nan 8.360 nan 0.000 0.409 80 I N -0.536 120.116 120.570 0.138 0.000 2.828 80 I HA 0.496 4.666 4.170 0.000 0.000 0.302 80 I C -0.499 175.656 176.117 0.064 0.000 1.101 80 I CA -0.977 60.396 61.300 0.123 0.000 1.031 80 I CB 1.966 40.034 38.000 0.114 0.000 1.231 80 I HN 0.356 nan 8.210 nan 0.000 0.427 81 E N 3.042 123.275 120.200 0.056 0.000 2.244 81 E HA 0.711 5.061 4.350 0.000 0.000 0.260 81 E C -1.897 174.730 176.600 0.045 0.000 0.884 81 E CA -0.573 55.852 56.400 0.042 0.000 0.777 81 E CB 2.043 31.764 29.700 0.035 0.000 1.197 81 E HN 0.563 nan 8.360 nan 0.000 0.416 82 V N 3.983 123.925 119.914 0.047 0.000 2.604 82 V HA 0.347 4.467 4.120 0.000 0.000 0.305 82 V C -0.584 175.558 176.094 0.080 0.000 1.043 82 V CA -0.734 61.603 62.300 0.061 0.000 0.888 82 V CB 1.980 33.836 31.823 0.055 0.000 0.995 82 V HN 0.694 nan 8.190 nan 0.000 0.429 83 E N 3.427 123.685 120.200 0.096 0.000 2.145 83 E HA 0.441 4.791 4.350 0.000 0.000 0.270 83 E C -1.608 175.103 176.600 0.185 0.000 0.906 83 E CA -0.437 56.027 56.400 0.106 0.000 0.761 83 E CB 1.971 31.706 29.700 0.058 0.000 1.116 83 E HN 0.505 nan 8.360 nan 0.000 0.408 84 F N 3.499 123.460 119.950 0.017 0.000 2.430 84 F HA 0.473 5.000 4.527 0.000 0.000 0.362 84 F C 0.704 176.518 175.800 0.023 0.000 1.103 84 F CA 0.196 58.211 58.000 0.025 0.000 1.045 84 F CB 0.550 39.582 39.000 0.052 0.000 1.276 84 F HN 0.680 nan 8.300 nan 0.000 0.444 85 G N 4.046 112.627 108.800 -0.365 0.000 2.536 85 G HA2 -0.180 3.780 3.960 0.000 0.000 0.277 85 G HA3 -0.180 3.780 3.960 0.000 0.000 0.277 85 G C 0.526 175.360 174.900 -0.109 0.000 1.155 85 G CA 0.209 45.134 45.100 -0.291 0.000 0.960 85 G HN 1.514 nan 8.290 nan 0.000 0.544 86 A N -0.363 122.422 122.820 -0.060 0.000 2.503 86 A HA 0.744 5.064 4.320 0.000 0.000 0.263 86 A C 0.858 178.447 177.584 0.008 0.000 1.258 86 A CA 1.474 53.497 52.037 -0.022 0.000 0.936 86 A CB 0.230 19.215 19.000 -0.025 0.000 1.070 86 A HN 1.269 nan 8.150 nan 0.000 0.522 87 S N 0.506 116.228 115.700 0.037 0.000 2.541 87 S HA 0.523 4.993 4.470 0.000 0.000 0.283 87 S C -0.232 174.414 174.600 0.077 0.000 1.196 87 S CA -0.446 57.791 58.200 0.062 0.000 1.062 87 S CB 1.343 64.600 63.200 0.096 0.000 1.009 87 S HN 0.468 nan 8.310 nan 0.000 0.502 88 K N 2.476 122.908 120.400 0.054 0.000 2.427 88 K HA 0.549 4.869 4.320 0.000 0.000 0.252 88 K C -1.710 174.913 176.600 0.040 0.000 0.931 88 K CA -0.641 55.677 56.287 0.052 0.000 0.793 88 K CB 1.131 33.652 32.500 0.036 0.000 1.211 88 K HN 0.408 nan 8.250 nan 0.000 0.426 89 I N 4.050 124.644 120.570 0.039 0.000 2.608 89 I HA 0.395 4.565 4.170 0.000 0.000 0.295 89 I C -1.253 174.877 176.117 0.021 0.000 1.049 89 I CA -0.963 60.351 61.300 0.024 0.000 1.063 89 I CB 2.083 40.093 38.000 0.017 0.000 1.248 89 I HN 0.358 nan 8.210 nan 0.000 0.424 90 V N 7.737 127.660 119.914 0.015 0.000 2.448 90 V HA 0.492 4.612 4.120 0.000 0.000 0.295 90 V C -0.274 175.825 176.094 0.009 0.000 1.025 90 V CA -0.590 61.720 62.300 0.016 0.000 0.859 90 V CB 2.028 33.860 31.823 0.015 0.000 0.988 90 V HN 0.448 nan 8.190 nan 0.000 0.431 91 L N 5.179 126.408 121.223 0.010 0.000 2.333 91 L HA 0.648 4.988 4.340 0.000 0.000 0.280 91 L C -0.330 176.543 176.870 0.005 0.000 1.004 91 L CA -0.504 54.335 54.840 -0.001 0.000 0.820 91 L CB 1.881 43.931 42.059 -0.015 0.000 1.247 91 L HN 0.519 nan 8.230 nan 0.000 0.416 92 K N 5.292 125.692 120.400 0.000 0.000 2.426 92 K HA 0.513 4.833 4.320 0.000 0.000 0.254 92 K C -2.610 173.988 176.600 -0.003 0.000 0.936 92 K CA -1.777 54.514 56.287 0.006 0.000 0.801 92 K CB 2.533 35.039 32.500 0.010 0.000 1.139 92 K HN 0.174 nan 8.250 nan 0.000 0.424 93 P HA 0.101 nan 4.420 nan 0.000 0.269 93 P C -1.313 175.985 177.300 -0.002 0.000 1.209 93 P CA -0.216 62.878 63.100 -0.009 0.000 0.776 93 P CB 1.305 33.002 31.700 -0.004 0.000 0.876 94 A N 1.572 124.389 122.820 -0.005 0.000 2.556 94 A HA 0.708 5.028 4.320 0.000 0.000 0.294 94 A C -0.551 177.031 177.584 -0.002 0.000 1.091 94 A CA -0.700 51.335 52.037 -0.002 0.000 0.704 94 A CB 1.365 20.363 19.000 -0.003 0.000 1.300 94 A HN 0.565 nan 8.150 nan 0.000 0.406 95 A N 1.291 124.110 122.820 -0.000 0.000 2.366 95 A HA 0.683 5.003 4.320 0.000 0.000 0.249 95 A C -2.451 175.132 177.584 -0.001 0.000 1.084 95 A CA -1.241 50.796 52.037 -0.000 0.000 0.794 95 A CB -0.671 18.329 19.000 0.001 0.000 1.034 95 A HN 0.535 nan 8.150 nan 0.000 0.491 96 P HA 0.237 nan 4.420 nan 0.000 0.267 96 P C 1.084 178.383 177.300 -0.001 0.000 1.201 96 P CA 1.966 65.065 63.100 -0.001 0.000 0.775 96 P CB 0.527 32.227 31.700 -0.001 0.000 0.854 97 G N 0.806 109.605 108.800 -0.002 0.000 2.284 97 G HA2 -0.311 3.649 3.960 0.000 0.000 0.247 97 G HA3 -0.311 3.649 3.960 0.000 0.000 0.247 97 G C 1.304 176.203 174.900 -0.002 0.000 1.012 97 G CA 0.702 45.801 45.100 -0.001 0.000 0.618 97 G HN 0.484 nan 8.290 nan 0.000 0.521 98 T N 0.606 115.159 114.554 -0.002 0.000 2.622 98 T HA 0.347 4.697 4.350 0.000 0.000 0.266 98 T C 1.869 176.567 174.700 -0.003 0.000 1.047 98 T CA 2.811 64.910 62.100 -0.002 0.000 1.159 98 T CB -0.625 68.242 68.868 -0.003 0.000 0.863 98 T HN 2.348 nan 8.240 nan 0.000 0.422 99 G N -0.519 108.278 108.800 -0.004 0.000 2.434 99 G HA2 -0.039 3.921 3.960 0.000 0.000 0.671 99 G HA3 -0.039 3.921 3.960 0.000 0.000 0.671 99 G C -0.977 173.918 174.900 -0.007 0.000 1.280 99 G CA -0.608 44.489 45.100 -0.005 0.000 0.975 99 G HN 0.411 nan 8.290 nan 0.000 0.510 100 V N 1.008 120.917 119.914 -0.008 0.000 2.270 100 V HA 0.403 4.523 4.120 0.000 0.000 0.263 100 V C 0.659 176.748 176.094 -0.009 0.000 1.066 100 V CA -0.245 62.049 62.300 -0.010 0.000 0.857 100 V CB 0.574 32.390 31.823 -0.011 0.000 1.099 100 V HN 0.539 nan 8.190 nan 0.000 0.476 101 I N 4.820 125.385 120.570 -0.009 0.000 2.278 101 I HA 0.661 4.831 4.170 0.000 0.000 0.296 101 I C 0.536 176.647 176.117 -0.009 0.000 1.121 101 I CA 0.417 61.713 61.300 -0.007 0.000 1.267 101 I CB 0.332 38.329 38.000 -0.005 0.000 1.447 101 I HN 0.665 nan 8.210 nan 0.000 0.509 102 A N 4.361 127.175 122.820 -0.010 0.000 2.566 102 A HA 0.777 5.097 4.320 0.000 0.000 0.290 102 A C -0.352 177.225 177.584 -0.013 0.000 1.071 102 A CA -0.510 51.520 52.037 -0.012 0.000 0.658 102 A CB 0.511 19.502 19.000 -0.015 0.000 1.285 102 A HN 0.589 nan 8.150 nan 0.000 0.427 103 G N -0.621 108.170 108.800 -0.014 0.000 2.503 103 G HA2 0.590 4.550 3.960 0.000 0.000 0.257 103 G HA3 0.590 4.550 3.960 0.000 0.000 0.257 103 G C 1.169 176.057 174.900 -0.020 0.000 1.214 103 G CA 0.523 45.614 45.100 -0.016 0.000 0.839 103 G HN 1.962 nan 8.290 nan 0.000 0.559 104 A N 1.440 124.249 122.820 -0.019 0.000 1.909 104 A HA -0.175 4.145 4.320 0.000 0.000 0.221 104 A C 2.596 180.162 177.584 -0.029 0.000 1.223 104 A CA 2.491 54.515 52.037 -0.021 0.000 0.658 104 A CB -0.912 18.077 19.000 -0.018 0.000 0.831 104 A HN 0.698 nan 8.150 nan 0.000 0.462 105 V N 1.204 121.095 119.914 -0.037 0.000 2.214 105 V HA -0.193 3.927 4.120 0.000 0.000 0.245 105 V C 0.153 176.217 176.094 -0.051 0.000 1.047 105 V CA 2.581 64.850 62.300 -0.052 0.000 0.998 105 V CB -1.719 30.063 31.823 -0.067 0.000 0.633 105 V HN 0.549 nan 8.190 nan 0.000 0.446 106 P HA -0.189 nan 4.420 nan 0.000 0.222 106 P C 1.575 178.854 177.300 -0.035 0.000 1.147 106 P CA 1.491 64.567 63.100 -0.041 0.000 0.790 106 P CB -0.077 31.604 31.700 -0.032 0.000 0.780 107 R N 0.809 121.291 120.500 -0.030 0.000 2.075 107 R HA -0.110 4.230 4.340 0.000 0.000 0.230 107 R C 2.372 178.656 176.300 -0.027 0.000 1.140 107 R CA 1.888 57.974 56.100 -0.025 0.000 0.928 107 R CB -1.127 29.162 30.300 -0.020 0.000 0.834 107 R HN 0.017 nan 8.270 nan 0.000 0.429 108 A N 1.343 124.146 122.820 -0.028 0.000 1.927 108 A HA -0.198 4.122 4.320 0.000 0.000 0.220 108 A C 2.246 179.808 177.584 -0.037 0.000 1.185 108 A CA 1.910 53.929 52.037 -0.029 0.000 0.639 108 A CB -0.700 18.283 19.000 -0.029 0.000 0.820 108 A HN 0.487 nan 8.150 nan 0.000 0.451 109 I N -0.845 119.698 120.570 -0.044 0.000 2.493 109 I HA -0.201 3.969 4.170 0.000 0.000 0.254 109 I C 2.240 178.330 176.117 -0.046 0.000 1.160 109 I CA 0.745 62.014 61.300 -0.052 0.000 1.445 109 I CB -0.200 37.765 38.000 -0.058 0.000 1.086 109 I HN 0.323 nan 8.210 nan 0.000 0.433 110 L N -0.044 121.156 121.223 -0.038 0.000 2.121 110 L HA -0.073 4.267 4.340 0.000 0.000 0.200 110 L C 2.474 179.328 176.870 -0.028 0.000 1.077 110 L CA 0.987 55.807 54.840 -0.033 0.000 0.766 110 L CB -0.578 41.463 42.059 -0.030 0.000 0.931 110 L HN 0.129 nan 8.230 nan 0.000 0.452 111 E N 0.565 120.751 120.200 -0.023 0.000 2.114 111 E HA -0.257 4.093 4.350 0.000 0.000 0.199 111 E C 2.105 178.696 176.600 -0.016 0.000 1.008 111 E CA 1.291 57.681 56.400 -0.016 0.000 0.810 111 E CB -0.203 29.489 29.700 -0.013 0.000 0.739 111 E HN 0.459 nan 8.360 nan 0.000 0.456 112 L N -0.061 121.148 121.223 -0.023 0.000 2.610 112 L HA 0.020 4.360 4.340 0.000 0.000 0.232 112 L C 1.940 178.790 176.870 -0.033 0.000 1.149 112 L CA 0.106 54.930 54.840 -0.026 0.000 0.872 112 L CB -0.075 41.959 42.059 -0.042 0.000 0.992 112 L HN 0.078 nan 8.230 nan 0.000 0.447 113 A N -0.622 122.179 122.820 -0.033 0.000 2.308 113 A HA 0.424 4.744 4.320 0.000 0.000 0.217 113 A C 1.698 179.273 177.584 -0.015 0.000 1.216 113 A CA 0.578 52.596 52.037 -0.032 0.000 0.864 113 A CB -0.046 18.930 19.000 -0.039 0.000 0.902 113 A HN 0.451 nan 8.150 nan 0.000 0.499 114 G N -1.259 107.535 108.800 -0.009 0.000 2.176 114 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 114 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 114 G C 0.305 175.201 174.900 -0.008 0.000 0.979 114 G CA 0.135 45.234 45.100 -0.002 0.000 0.641 114 G HN 0.748 nan 8.290 nan 0.000 0.530 115 V N 0.494 120.399 119.914 -0.015 0.000 2.843 115 V HA 0.503 4.623 4.120 0.000 0.000 0.305 115 V C 1.427 177.513 176.094 -0.013 0.000 1.065 115 V CA 1.445 63.735 62.300 -0.017 0.000 1.116 115 V CB 1.481 33.290 31.823 -0.024 0.000 0.968 115 V HN 0.325 nan 8.190 nan 0.000 0.487 116 T N 0.895 115.443 114.554 -0.011 0.000 2.980 116 T HA 0.149 4.499 4.350 0.000 0.000 0.252 116 T C -0.075 174.620 174.700 -0.009 0.000 0.962 116 T CA 0.102 62.197 62.100 -0.008 0.000 0.932 116 T CB 0.267 69.132 68.868 -0.005 0.000 1.188 116 T HN 0.748 nan 8.240 nan 0.000 0.500 117 D N 1.203 121.597 120.400 -0.010 0.000 2.575 117 D HA 0.520 5.160 4.640 0.000 0.000 0.250 117 D C -1.145 175.148 176.300 -0.012 0.000 1.279 117 D CA -0.138 53.857 54.000 -0.009 0.000 0.925 117 D CB 2.262 43.058 40.800 -0.007 0.000 1.261 117 D HN 0.285 nan 8.370 nan 0.000 0.567 118 I N 1.176 121.739 120.570 -0.012 0.000 2.908 118 I HA 0.354 4.524 4.170 0.000 0.000 0.300 118 I C -1.820 174.291 176.117 -0.010 0.000 1.385 118 I CA -0.729 60.563 61.300 -0.014 0.000 1.004 118 I CB 2.497 40.485 38.000 -0.020 0.000 1.309 118 I HN 0.153 nan 8.210 nan 0.000 0.449 119 L N 5.027 126.245 121.223 -0.008 0.000 2.313 119 L HA 0.640 4.980 4.340 0.000 0.000 0.283 119 L C -0.496 176.372 176.870 -0.005 0.000 1.013 119 L CA -0.384 54.453 54.840 -0.005 0.000 0.816 119 L CB 1.899 43.957 42.059 -0.001 0.000 1.236 119 L HN 0.658 nan 8.230 nan 0.000 0.419 120 T N -0.297 114.254 114.554 -0.005 0.000 2.896 120 T HA 0.755 5.105 4.350 0.000 0.000 0.297 120 T C -0.901 173.798 174.700 -0.002 0.000 1.108 120 T CA -0.894 61.204 62.100 -0.004 0.000 1.004 120 T CB 2.726 71.589 68.868 -0.009 0.000 1.159 120 T HN 0.335 nan 8.240 nan 0.000 0.499 121 K N 0.914 121.314 120.400 0.001 0.000 2.553 121 K HA 0.409 4.729 4.320 0.000 0.000 0.250 121 K C -1.328 175.274 176.600 0.004 0.000 0.953 121 K CA -0.342 55.946 56.287 0.002 0.000 0.800 121 K CB 1.941 34.443 32.500 0.004 0.000 1.243 121 K HN 0.777 nan 8.250 nan 0.000 0.435 122 E N 4.279 124.480 120.200 0.002 0.000 2.167 122 E HA 0.364 4.714 4.350 0.000 0.000 0.284 122 E C -0.468 176.136 176.600 0.006 0.000 1.016 122 E CA -0.468 55.934 56.400 0.004 0.000 0.817 122 E CB 0.953 30.652 29.700 -0.001 0.000 1.080 122 E HN 0.399 nan 8.360 nan 0.000 0.397 123 L N 1.754 122.983 121.223 0.011 0.000 2.301 123 L HA 0.646 4.986 4.340 0.000 0.000 0.264 123 L C 0.863 177.740 176.870 0.013 0.000 1.016 123 L CA -0.690 54.157 54.840 0.011 0.000 0.821 123 L CB 1.666 43.732 42.059 0.012 0.000 1.346 123 L HN 0.836 nan 8.230 nan 0.000 0.429 124 G N 0.939 109.744 108.800 0.009 0.000 2.539 124 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 124 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 124 G C -0.072 174.832 174.900 0.006 0.000 1.233 124 G CA 0.038 45.143 45.100 0.008 0.000 0.936 124 G HN 0.842 nan 8.290 nan 0.000 0.571 125 S N 0.508 116.212 115.700 0.007 0.000 2.533 125 S HA 0.401 4.871 4.470 0.000 0.000 0.282 125 S C 1.286 175.889 174.600 0.006 0.000 1.304 125 S CA 0.320 58.522 58.200 0.004 0.000 1.063 125 S CB 0.576 63.778 63.200 0.003 0.000 0.881 125 S HN 0.648 nan 8.310 nan 0.000 0.493 126 R N 3.389 123.888 120.500 -0.001 0.000 2.449 126 R HA 0.138 4.478 4.340 0.000 0.000 0.262 126 R C 0.459 176.751 176.300 -0.013 0.000 1.006 126 R CA -0.208 55.889 56.100 -0.005 0.000 1.104 126 R CB -1.373 28.923 30.300 -0.007 0.000 1.206 126 R HN 0.705 nan 8.270 nan 0.000 0.538 127 N N 2.824 121.517 118.700 -0.011 0.000 2.374 127 N HA -0.054 4.686 4.740 0.000 0.000 0.269 127 N C -1.766 173.715 175.510 -0.049 0.000 1.310 127 N CA -0.887 52.148 53.050 -0.024 0.000 0.877 127 N CB 1.231 39.710 38.487 -0.014 0.000 1.096 127 N HN -0.079 nan 8.380 nan 0.000 0.484 128 P HA -0.189 nan 4.420 nan 0.000 0.211 128 P C 1.478 178.660 177.300 -0.197 0.000 1.181 128 P CA 1.205 64.235 63.100 -0.116 0.000 0.929 128 P CB 0.177 31.810 31.700 -0.111 0.000 0.789 129 I N -0.578 119.827 120.570 -0.276 0.000 2.113 129 I HA -0.310 3.860 4.170 0.000 0.000 0.242 129 I C 2.015 177.926 176.117 -0.344 0.000 1.064 129 I CA 1.819 62.835 61.300 -0.473 0.000 1.320 129 I CB -1.118 36.580 38.000 -0.504 0.000 1.028 129 I HN 0.008 nan 8.210 nan 0.000 0.406 130 N N 0.068 118.736 118.700 -0.053 0.000 2.188 130 N HA -0.088 4.652 4.740 0.000 0.000 0.184 130 N C 1.960 177.555 175.510 0.141 0.000 1.018 130 N CA 1.112 54.290 53.050 0.213 0.000 0.858 130 N CB -0.156 38.467 38.487 0.226 0.000 0.989 130 N HN 0.243 nan 8.380 nan 0.000 0.426 131 I N 1.729 122.307 120.570 0.015 0.000 2.179 131 I HA -0.197 3.973 4.170 0.000 0.000 0.242 131 I C 2.380 178.465 176.117 -0.053 0.000 1.088 131 I CA 0.684 61.984 61.300 -0.000 0.000 1.357 131 I CB -1.312 36.672 38.000 -0.026 0.000 1.051 131 I HN 0.006 nan 8.210 nan 0.000 0.409 132 A N 0.318 123.053 122.820 -0.142 0.000 1.859 132 A HA -0.272 4.048 4.320 0.000 0.000 0.217 132 A C 2.316 179.797 177.584 -0.171 0.000 1.198 132 A CA 1.722 53.644 52.037 -0.192 0.000 0.629 132 A CB -1.404 17.408 19.000 -0.313 0.000 0.830 132 A HN 0.467 nan 8.150 nan 0.000 0.446 133 Y N -0.375 119.770 120.300 -0.258 0.000 2.256 133 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 133 Y C 2.906 178.469 175.900 -0.561 0.000 1.155 133 Y CA 0.396 58.180 58.100 -0.526 0.000 1.203 133 Y CB -0.192 37.685 38.460 -0.972 0.000 0.980 133 Y HN 0.416 nan 8.280 nan 0.000 0.530 134 A N -0.166 122.559 122.820 -0.158 0.000 1.873 134 A HA -0.172 4.148 4.320 0.000 0.000 0.215 134 A C 2.221 179.776 177.584 -0.048 0.000 1.186 134 A CA 2.056 54.067 52.037 -0.044 0.000 0.616 134 A CB -1.159 17.898 19.000 0.095 0.000 0.823 134 A HN 0.349 nan 8.150 nan 0.000 0.442 135 T N 0.426 114.950 114.554 -0.049 0.000 2.635 135 T HA -0.204 4.146 4.350 0.000 0.000 0.267 135 T C 2.034 176.702 174.700 -0.053 0.000 1.040 135 T CA 1.848 63.922 62.100 -0.045 0.000 1.156 135 T CB -0.322 68.515 68.868 -0.051 0.000 0.863 135 T HN 0.306 nan 8.240 nan 0.000 0.430 136 M N 1.104 120.663 119.600 -0.068 0.000 2.082 136 M HA -0.104 4.376 4.480 0.000 0.000 0.258 136 M C 2.366 178.626 176.300 -0.066 0.000 1.071 136 M CA 1.547 56.808 55.300 -0.064 0.000 1.103 136 M CB -1.301 31.264 32.600 -0.058 0.000 1.307 136 M HN 0.154 nan 8.290 nan 0.000 0.409 137 E N 0.170 120.314 120.200 -0.094 0.000 2.147 137 E HA -0.152 4.198 4.350 0.000 0.000 0.199 137 E C 2.002 178.588 176.600 -0.024 0.000 1.005 137 E CA 1.603 57.964 56.400 -0.065 0.000 0.810 137 E CB -0.209 29.448 29.700 -0.071 0.000 0.736 137 E HN 0.506 nan 8.360 nan 0.000 0.460 138 A N 0.752 123.559 122.820 -0.020 0.000 1.855 138 A HA -0.131 4.189 4.320 0.000 0.000 0.215 138 A C 2.460 180.034 177.584 -0.015 0.000 1.191 138 A CA 1.183 53.218 52.037 -0.003 0.000 0.613 138 A CB -0.778 18.219 19.000 -0.004 0.000 0.829 138 A HN 0.236 nan 8.150 nan 0.000 0.442 139 L N -0.831 120.373 121.223 -0.033 0.000 1.989 139 L HA -0.240 4.100 4.340 0.000 0.000 0.211 139 L C 2.819 179.671 176.870 -0.030 0.000 1.071 139 L CA 2.028 56.843 54.840 -0.042 0.000 0.749 139 L CB -0.567 41.465 42.059 -0.045 0.000 0.890 139 L HN 0.516 nan 8.230 nan 0.000 0.431 140 R N 0.263 120.748 120.500 -0.025 0.000 2.170 140 R HA -0.213 4.127 4.340 0.000 0.000 0.242 140 R C 2.041 178.342 176.300 0.002 0.000 1.145 140 R CA 1.535 57.626 56.100 -0.015 0.000 0.984 140 R CB -0.077 30.210 30.300 -0.022 0.000 0.869 140 R HN 0.509 nan 8.270 nan 0.000 0.455 141 Q N 0.122 119.930 119.800 0.013 0.000 2.425 141 Q HA 0.102 4.442 4.340 0.000 0.000 0.204 141 Q C 0.165 176.214 176.000 0.082 0.000 0.933 141 Q CA -0.126 55.703 55.803 0.044 0.000 0.939 141 Q CB 0.256 29.026 28.738 0.053 0.000 1.044 141 Q HN 0.341 nan 8.270 nan 0.000 0.513 142 L N 2.014 123.257 121.223 0.035 0.000 2.543 142 L HA -0.053 4.287 4.340 0.000 0.000 0.285 142 L C 0.514 177.443 176.870 0.097 0.000 1.236 142 L CA 0.508 55.348 54.840 0.001 0.000 0.871 142 L CB 0.092 42.078 42.059 -0.121 0.000 1.121 142 L HN 0.058 nan 8.230 nan 0.000 0.501 143 R N 1.320 121.970 120.500 0.250 0.000 2.950 143 R HA 0.675 5.015 4.340 0.000 0.000 0.253 143 R C -0.735 175.656 176.300 0.152 0.000 1.168 143 R CA -0.793 55.412 56.100 0.175 0.000 1.014 143 R CB 1.893 32.287 30.300 0.156 0.000 1.228 143 R HN 0.475 nan 8.270 nan 0.000 0.487 144 T N 0.161 114.772 114.554 0.094 0.000 2.906 144 T HA 0.282 4.632 4.350 0.000 0.000 0.295 144 T C 1.016 175.749 174.700 0.056 0.000 1.075 144 T CA -0.688 61.455 62.100 0.072 0.000 1.005 144 T CB 2.596 71.488 68.868 0.040 0.000 1.136 144 T HN 0.424 nan 8.240 nan 0.000 0.498 145 K N 1.005 121.433 120.400 0.047 0.000 2.044 145 K HA -0.163 4.157 4.320 0.000 0.000 0.210 145 K C 2.248 178.861 176.600 0.022 0.000 1.049 145 K CA 1.815 58.120 56.287 0.030 0.000 0.927 145 K CB -0.453 32.062 32.500 0.025 0.000 0.713 145 K HN 0.620 nan 8.250 nan 0.000 0.443 146 A N 1.988 124.821 122.820 0.022 0.000 1.849 146 A HA -0.272 4.048 4.320 0.000 0.000 0.217 146 A C 1.761 179.355 177.584 0.017 0.000 1.202 146 A CA 2.344 54.391 52.037 0.017 0.000 0.629 146 A CB -1.021 17.988 19.000 0.016 0.000 0.834 146 A HN 0.460 nan 8.150 nan 0.000 0.447 147 D N -0.360 120.054 120.400 0.022 0.000 2.149 147 D HA -0.153 4.487 4.640 0.000 0.000 0.194 147 D C 2.081 178.391 176.300 0.018 0.000 1.001 147 D CA 1.780 55.793 54.000 0.022 0.000 0.849 147 D CB -0.650 40.169 40.800 0.032 0.000 0.939 147 D HN 0.280 nan 8.370 nan 0.000 0.449 148 V N 1.726 121.651 119.914 0.018 0.000 2.270 148 V HA -0.227 3.893 4.120 0.000 0.000 0.245 148 V C 2.497 178.594 176.094 0.005 0.000 1.043 148 V CA 2.094 64.399 62.300 0.008 0.000 1.014 148 V CB -0.844 30.980 31.823 0.003 0.000 0.645 148 V HN 0.348 nan 8.190 nan 0.000 0.447 149 E N 0.388 120.592 120.200 0.006 0.000 2.265 149 E HA -0.253 4.097 4.350 0.000 0.000 0.196 149 E C 2.322 178.925 176.600 0.005 0.000 0.996 149 E CA 0.948 57.351 56.400 0.005 0.000 0.832 149 E CB -0.278 29.425 29.700 0.006 0.000 0.756 149 E HN 0.348 nan 8.360 nan 0.000 0.491 150 R N 1.097 121.601 120.500 0.007 0.000 2.073 150 R HA 0.021 4.361 4.340 0.000 0.000 0.229 150 R C 2.314 178.617 176.300 0.005 0.000 1.120 150 R CA 0.975 57.079 56.100 0.007 0.000 0.967 150 R CB -0.371 29.934 30.300 0.009 0.000 0.862 150 R HN 0.341 nan 8.270 nan 0.000 0.436 151 L N 0.012 121.238 121.223 0.005 0.000 2.217 151 L HA -0.036 4.304 4.340 0.000 0.000 0.211 151 L C 1.907 178.777 176.870 0.001 0.000 1.107 151 L CA 1.067 55.909 54.840 0.004 0.000 0.783 151 L CB -0.143 41.918 42.059 0.003 0.000 0.919 151 L HN 0.050 nan 8.230 nan 0.000 0.442 152 R N -0.865 119.635 120.500 0.001 0.000 2.359 152 R HA 0.060 4.400 4.340 0.000 0.000 0.231 152 R C 1.666 177.966 176.300 0.000 0.000 0.913 152 R CA -0.318 55.782 56.100 -0.001 0.000 1.075 152 R CB 0.227 30.525 30.300 -0.003 0.000 1.087 152 R HN 0.137 nan 8.270 nan 0.000 0.515 153 K N 1.091 121.492 120.400 0.001 0.000 1.971 153 K HA -0.094 4.226 4.320 0.000 0.000 0.221 153 K C 1.041 177.642 176.600 0.001 0.000 1.050 153 K CA 1.625 57.913 56.287 0.002 0.000 0.967 153 K CB -0.764 31.738 32.500 0.003 0.000 0.733 153 K HN 0.390 nan 8.250 nan 0.000 0.445 154 G N 1.772 110.573 108.800 0.001 0.000 2.387 154 G HA2 -0.056 3.904 3.960 0.000 0.000 0.270 154 G HA3 -0.056 3.904 3.960 0.000 0.000 0.270 154 G C -0.039 174.861 174.900 0.001 0.000 0.957 154 G CA 1.270 46.371 45.100 0.001 0.000 1.352 154 G HN 0.726 nan 8.290 nan 0.000 0.457 155 E N 0.000 120.201 120.200 0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440