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 1xd2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 2 T N 1.316 115.776 114.554 -0.157 0.000 2.897 2 T HA 0.381 4.729 4.350 -0.003 0.000 0.294 2 T C -0.768 173.695 174.700 -0.395 0.000 1.004 2 T CA -0.235 61.688 62.100 -0.295 0.000 1.106 2 T CB 0.967 69.596 68.868 -0.399 0.000 0.949 2 T HN 0.610 nan 8.240 nan 0.000 0.520 3 E N 1.648 121.600 120.200 -0.414 0.000 2.187 3 E HA 0.356 4.705 4.350 -0.003 0.000 0.268 3 E C -1.532 174.807 176.600 -0.435 0.000 0.896 3 E CA -0.752 55.454 56.400 -0.324 0.000 0.766 3 E CB 0.832 30.442 29.700 -0.151 0.000 1.142 3 E HN 0.540 nan 8.360 nan 0.000 0.408 4 Y N 2.683 122.967 120.300 -0.027 0.000 2.334 4 Y HA 0.298 4.847 4.550 -0.003 0.000 0.336 4 Y C -0.090 175.788 175.900 -0.037 0.000 0.960 4 Y CA -0.815 57.265 58.100 -0.033 0.000 1.164 4 Y CB 1.505 39.950 38.460 -0.024 0.000 1.155 4 Y HN 0.303 nan 8.280 nan 0.000 0.478 5 K N 5.138 125.584 120.400 0.077 0.000 2.250 5 K HA 0.398 4.716 4.320 -0.003 0.000 0.285 5 K C -1.029 175.545 176.600 -0.043 0.000 1.097 5 K CA -0.080 56.210 56.287 0.006 0.000 0.913 5 K CB 0.313 32.796 32.500 -0.028 0.000 1.179 5 K HN 0.571 nan 8.250 nan 0.000 0.462 6 L N 3.528 124.744 121.223 -0.011 0.000 2.295 6 L HA 0.433 4.771 4.340 -0.003 0.000 0.285 6 L C -0.317 176.517 176.870 -0.059 0.000 1.035 6 L CA -1.193 53.620 54.840 -0.046 0.000 0.806 6 L CB 1.589 43.713 42.059 0.108 0.000 1.214 6 L HN 0.185 nan 8.230 nan 0.000 0.426 7 V N 4.039 123.841 119.914 -0.186 0.000 2.398 7 V HA 0.287 4.405 4.120 -0.003 0.000 0.286 7 V C 0.066 176.201 176.094 0.069 0.000 1.026 7 V CA -0.626 61.642 62.300 -0.053 0.000 0.868 7 V CB 2.119 33.921 31.823 -0.034 0.000 0.982 7 V HN 0.431 nan 8.190 nan 0.000 0.443 8 V N 6.616 126.580 119.914 0.083 0.000 2.320 8 V HA 0.373 4.491 4.120 -0.003 0.000 0.265 8 V C 0.186 176.294 176.094 0.023 0.000 1.048 8 V CA -0.352 61.986 62.300 0.062 0.000 0.865 8 V CB 1.119 32.992 31.823 0.083 0.000 1.043 8 V HN 0.720 nan 8.190 nan 0.000 0.474 9 V N 2.389 122.301 119.914 -0.004 0.000 3.093 9 V HA 1.149 5.267 4.120 -0.003 0.000 0.320 9 V C 0.302 176.186 176.094 -0.350 0.000 1.093 9 V CA 0.002 62.217 62.300 -0.143 0.000 1.016 9 V CB 1.469 33.218 31.823 -0.123 0.000 1.096 9 V HN 1.344 nan 8.190 nan 0.000 0.452 10 G N -0.065 108.302 108.800 -0.722 0.000 2.326 10 G HA2 0.573 4.531 3.960 -0.003 0.000 0.413 10 G HA3 0.573 4.531 3.960 -0.003 0.000 0.413 10 G C -0.361 174.362 174.900 -0.296 0.000 1.444 10 G CA -0.174 44.483 45.100 -0.738 0.000 1.002 10 G HN 1.994 nan 8.290 nan 0.000 0.649 11 A N -0.369 122.459 122.820 0.014 0.000 2.492 11 A HA 0.639 4.958 4.320 -0.003 0.000 0.236 11 A C 1.404 179.051 177.584 0.105 0.000 1.078 11 A CA 1.136 53.287 52.037 0.190 0.000 0.773 11 A CB 0.039 19.175 19.000 0.226 0.000 1.023 11 A HN 2.386 nan 8.150 nan 0.000 0.504 12 G N -1.129 107.738 108.800 0.111 0.000 2.491 12 G HA2 0.526 4.484 3.960 -0.003 0.000 0.242 12 G HA3 0.526 4.484 3.960 -0.003 0.000 0.242 12 G C 1.191 176.134 174.900 0.072 0.000 1.266 12 G CA 0.317 45.465 45.100 0.079 0.000 0.844 12 G HN 2.299 nan 8.290 nan 0.000 0.571 13 G N -0.437 108.397 108.800 0.057 0.000 2.241 13 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.244 13 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.244 13 G C 1.318 176.248 174.900 0.049 0.000 0.998 13 G CA 0.896 46.028 45.100 0.052 0.000 0.621 13 G HN 2.012 nan 8.290 nan 0.000 0.519 14 V N -0.902 119.044 119.914 0.053 0.000 3.510 14 V HA 0.514 4.632 4.120 -0.003 0.000 0.270 14 V C 1.881 177.980 176.094 0.008 0.000 1.201 14 V CA 1.397 63.723 62.300 0.043 0.000 1.166 14 V CB -0.580 31.284 31.823 0.067 0.000 0.825 14 V HN 2.326 nan 8.190 nan 0.000 0.484 15 G N 0.612 109.419 108.800 0.012 0.000 2.132 15 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.228 15 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.228 15 G C 0.611 175.514 174.900 0.005 0.000 1.000 15 G CA 0.487 45.589 45.100 0.003 0.000 0.693 15 G HN 0.532 nan 8.290 nan 0.000 0.515 16 K N 0.225 120.631 120.400 0.009 0.000 2.103 16 K HA -0.058 4.261 4.320 -0.003 0.000 0.207 16 K C 2.654 179.281 176.600 0.045 0.000 1.048 16 K CA 1.504 57.802 56.287 0.018 0.000 0.930 16 K CB -0.225 32.279 32.500 0.006 0.000 0.716 16 K HN 0.360 nan 8.250 nan 0.000 0.444 17 S N 0.744 116.468 115.700 0.040 0.000 2.355 17 S HA -0.114 4.355 4.470 -0.003 0.000 0.222 17 S C 2.118 176.746 174.600 0.046 0.000 1.031 17 S CA 1.148 59.379 58.200 0.051 0.000 0.993 17 S CB -0.168 63.063 63.200 0.051 0.000 0.859 17 S HN 0.377 nan 8.310 nan 0.000 0.453 18 A N 1.438 124.276 122.820 0.030 0.000 1.933 18 A HA 0.050 4.368 4.320 -0.003 0.000 0.218 18 A C 2.206 179.802 177.584 0.020 0.000 1.175 18 A CA 1.294 53.337 52.037 0.010 0.000 0.628 18 A CB -0.743 18.256 19.000 -0.002 0.000 0.814 18 A HN 0.573 nan 8.150 nan 0.000 0.444 19 L N -0.884 120.372 121.223 0.056 0.000 1.994 19 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 19 L C 2.858 179.837 176.870 0.182 0.000 1.071 19 L CA 1.979 56.898 54.840 0.132 0.000 0.745 19 L CB -1.043 41.105 42.059 0.148 0.000 0.892 19 L HN 0.354 nan 8.230 nan 0.000 0.431 20 T N 0.266 114.916 114.554 0.160 0.000 2.720 20 T HA -0.186 4.163 4.350 -0.003 0.000 0.268 20 T C 1.881 176.555 174.700 -0.043 0.000 1.037 20 T CA 1.494 63.632 62.100 0.062 0.000 1.144 20 T CB -0.247 68.671 68.868 0.083 0.000 0.864 20 T HN 0.191 nan 8.240 nan 0.000 0.444 21 I N 0.912 121.459 120.570 -0.038 0.000 2.142 21 I HA -0.188 3.981 4.170 -0.003 0.000 0.240 21 I C 2.845 178.865 176.117 -0.162 0.000 1.078 21 I CA 1.094 62.302 61.300 -0.153 0.000 1.343 21 I CB -0.451 37.429 38.000 -0.200 0.000 1.046 21 I HN 0.136 nan 8.210 nan 0.000 0.405 22 Q N 0.273 120.032 119.800 -0.068 0.000 2.248 22 Q HA -0.216 4.123 4.340 -0.003 0.000 0.208 22 Q C 2.175 178.218 176.000 0.071 0.000 0.984 22 Q CA 1.567 57.382 55.803 0.019 0.000 0.875 22 Q CB -0.481 28.256 28.738 -0.002 0.000 0.910 22 Q HN 0.470 nan 8.270 nan 0.000 0.433 23 L N -0.600 120.590 121.223 -0.056 0.000 2.127 23 L HA -0.040 4.298 4.340 -0.003 0.000 0.203 23 L C 1.826 178.604 176.870 -0.154 0.000 1.080 23 L CA 1.053 55.807 54.840 -0.144 0.000 0.768 23 L CB -0.090 41.682 42.059 -0.477 0.000 0.924 23 L HN 0.037 nan 8.230 nan 0.000 0.444 24 I N -0.332 120.128 120.570 -0.184 0.000 2.429 24 I HA -0.038 4.131 4.170 -0.003 0.000 0.247 24 I C 1.418 177.405 176.117 -0.216 0.000 1.099 24 I CA 0.474 61.671 61.300 -0.172 0.000 1.422 24 I CB -1.291 36.631 38.000 -0.130 0.000 1.112 24 I HN 0.462 nan 8.210 nan 0.000 0.430 25 Q N 1.967 121.585 119.800 -0.303 0.000 2.651 25 Q HA -0.031 4.307 4.340 -0.003 0.000 0.224 25 Q C 0.145 175.824 176.000 -0.535 0.000 1.094 25 Q CA -0.019 55.545 55.803 -0.399 0.000 1.018 25 Q CB 0.468 28.833 28.738 -0.621 0.000 1.292 25 Q HN 0.160 nan 8.270 nan 0.000 0.588 26 N N -0.032 118.407 118.700 -0.435 0.000 2.422 26 N HA 0.062 4.800 4.740 -0.003 0.000 0.266 26 N C -0.257 174.931 175.510 -0.537 0.000 1.007 26 N CA -0.256 52.531 53.050 -0.439 0.000 0.941 26 N CB 0.629 39.015 38.487 -0.169 0.000 1.115 26 N HN 0.591 nan 8.380 nan 0.000 0.492 27 H N 3.523 122.335 119.070 -0.430 0.000 2.556 27 H HA 0.072 4.627 4.556 -0.003 0.000 0.268 27 H C -0.240 174.487 175.328 -1.001 0.000 0.996 27 H CA 0.513 56.104 56.048 -0.763 0.000 1.157 27 H CB 0.038 29.181 29.762 -1.032 0.000 1.355 27 H HN 0.442 nan 8.280 nan 0.000 0.597 28 F N 0.552 120.513 119.950 0.019 0.000 2.577 28 F HA 0.367 4.893 4.527 -0.003 0.000 0.342 28 F C -0.428 175.373 175.800 0.000 0.000 1.479 28 F CA -0.529 57.482 58.000 0.019 0.000 1.110 28 F CB 1.057 40.072 39.000 0.024 0.000 1.306 28 F HN -0.250 nan 8.300 nan 0.000 0.554 29 V N -0.095 119.869 119.914 0.083 0.000 2.777 29 V HA 0.157 4.275 4.120 -0.003 0.000 0.306 29 V C 0.135 176.256 176.094 0.045 0.000 1.112 29 V CA -0.833 61.504 62.300 0.061 0.000 0.917 29 V CB 2.184 34.029 31.823 0.035 0.000 1.018 29 V HN 0.142 nan 8.190 nan 0.000 0.426 30 D N 2.039 122.469 120.400 0.049 0.000 2.218 30 D HA -0.048 4.590 4.640 -0.003 0.000 0.204 30 D C 0.544 176.872 176.300 0.045 0.000 0.976 30 D CA 1.411 55.437 54.000 0.043 0.000 0.853 30 D CB 0.577 41.400 40.800 0.037 0.000 0.939 30 D HN 0.725 nan 8.370 nan 0.000 0.481 31 E N -0.940 119.291 120.200 0.052 0.000 2.266 31 E HA 0.292 4.641 4.350 -0.003 0.000 0.268 31 E C -1.215 175.456 176.600 0.119 0.000 0.879 31 E CA -0.814 55.627 56.400 0.067 0.000 0.762 31 E CB 2.481 32.203 29.700 0.036 0.000 1.199 31 E HN -0.072 nan 8.360 nan 0.000 0.422 32 Y N 2.058 122.341 120.300 -0.029 0.000 2.376 32 Y HA 0.330 4.879 4.550 -0.003 0.000 0.340 32 Y C -1.415 174.467 175.900 -0.031 0.000 0.965 32 Y CA -1.098 56.978 58.100 -0.039 0.000 1.078 32 Y CB 1.500 39.934 38.460 -0.044 0.000 1.193 32 Y HN 0.407 nan 8.280 nan 0.000 0.452 33 D N 8.705 128.783 120.400 -0.538 0.000 2.375 33 D HA 0.279 4.917 4.640 -0.003 0.000 0.259 33 D C -2.215 173.709 176.300 -0.627 0.000 1.235 33 D CA -1.899 51.799 54.000 -0.503 0.000 0.924 33 D CB 1.952 42.618 40.800 -0.224 0.000 1.143 33 D HN 0.408 nan 8.370 nan 0.000 0.529 34 P HA -0.042 nan 4.420 nan 0.000 0.236 34 P C 0.583 177.762 177.300 -0.201 0.000 1.172 34 P CA 0.395 63.218 63.100 -0.463 0.000 0.759 34 P CB 0.103 31.616 31.700 -0.312 0.000 0.843 35 T N 1.210 115.651 114.554 -0.189 0.000 3.406 35 T HA 0.212 4.560 4.350 -0.003 0.000 0.244 35 T C 0.362 175.009 174.700 -0.089 0.000 0.949 35 T CA 0.238 62.281 62.100 -0.096 0.000 0.926 35 T CB -0.458 68.361 68.868 -0.080 0.000 1.089 35 T HN -0.026 nan 8.240 nan 0.000 0.604 36 I N 1.468 121.968 120.570 -0.116 0.000 2.548 36 I HA 0.263 4.432 4.170 -0.003 0.000 0.287 36 I C 0.305 176.336 176.117 -0.142 0.000 1.103 36 I CA -1.342 59.894 61.300 -0.107 0.000 1.049 36 I CB 1.712 39.643 38.000 -0.115 0.000 1.232 36 I HN 0.189 nan 8.210 nan 0.000 0.429 37 E N 5.030 125.169 120.200 -0.100 0.000 2.696 37 E HA -0.144 4.204 4.350 -0.003 0.000 0.270 37 E C -0.311 176.111 176.600 -0.297 0.000 0.958 37 E CA 0.954 57.277 56.400 -0.127 0.000 0.964 37 E CB 0.233 29.910 29.700 -0.037 0.000 0.948 37 E HN 0.446 nan 8.360 nan 0.000 0.472 38 D N 1.149 121.206 120.400 -0.571 0.000 2.800 38 D HA -0.145 4.493 4.640 -0.003 0.000 0.232 38 D C 0.222 176.097 176.300 -0.709 0.000 1.137 38 D CA 1.262 54.862 54.000 -0.667 0.000 0.718 38 D CB -1.445 39.222 40.800 -0.221 0.000 1.084 38 D HN 0.478 nan 8.370 nan 0.000 0.432 39 S N -0.926 114.163 115.700 -1.018 0.000 2.679 39 S HA 0.150 4.618 4.470 -0.003 0.000 0.233 39 S C 0.990 175.392 174.600 -0.329 0.000 0.951 39 S CA -0.226 57.711 58.200 -0.438 0.000 0.973 39 S CB -0.367 62.712 63.200 -0.201 0.000 0.778 39 S HN 0.469 nan 8.310 nan 0.000 0.477 40 Y N -1.353 118.946 120.300 -0.003 0.000 2.437 40 Y HA 0.542 5.091 4.550 -0.003 0.000 0.266 40 Y C 0.805 176.683 175.900 -0.036 0.000 1.077 40 Y CA -1.177 56.911 58.100 -0.021 0.000 1.235 40 Y CB -0.009 38.443 38.460 -0.014 0.000 1.303 40 Y HN 0.036 nan 8.280 nan 0.000 0.536 41 R N 2.104 122.627 120.500 0.039 0.000 2.549 41 R HA 0.636 4.974 4.340 -0.003 0.000 0.267 41 R C -0.896 175.387 176.300 -0.027 0.000 1.045 41 R CA -0.832 55.286 56.100 0.029 0.000 1.115 41 R CB 1.386 31.700 30.300 0.023 0.000 1.121 41 R HN 0.115 nan 8.270 nan 0.000 0.543 42 K N 0.568 120.956 120.400 -0.019 0.000 2.584 42 K HA 0.045 4.363 4.320 -0.003 0.000 0.260 42 K C -1.747 174.846 176.600 -0.011 0.000 0.949 42 K CA -0.165 56.105 56.287 -0.029 0.000 0.888 42 K CB 1.156 33.628 32.500 -0.046 0.000 1.330 42 K HN 0.504 nan 8.250 nan 0.000 0.432 43 Q N 3.677 123.471 119.800 -0.011 0.000 2.322 43 Q HA 0.580 4.918 4.340 -0.003 0.000 0.256 43 Q C -0.646 175.354 176.000 -0.001 0.000 0.960 43 Q CA -0.683 55.116 55.803 -0.007 0.000 0.934 43 Q CB 0.959 29.691 28.738 -0.011 0.000 1.200 43 Q HN 0.522 nan 8.270 nan 0.000 0.435 44 V N 0.808 120.716 119.914 -0.011 0.000 3.102 44 V HA 0.747 4.866 4.120 -0.003 0.000 0.312 44 V C -0.874 175.179 176.094 -0.069 0.000 1.135 44 V CA -0.933 61.353 62.300 -0.024 0.000 1.022 44 V CB 2.093 33.895 31.823 -0.034 0.000 1.056 44 V HN 0.423 nan 8.190 nan 0.000 0.436 45 V N 2.993 122.861 119.914 -0.077 0.000 2.384 45 V HA 0.570 4.688 4.120 -0.003 0.000 0.287 45 V C -0.278 175.715 176.094 -0.168 0.000 1.020 45 V CA -0.246 62.006 62.300 -0.081 0.000 0.850 45 V CB 1.183 32.991 31.823 -0.024 0.000 0.987 45 V HN 0.760 nan 8.190 nan 0.000 0.436 46 I N 3.791 124.248 120.570 -0.189 0.000 2.410 46 I HA 0.431 4.600 4.170 -0.003 0.000 0.286 46 I C -0.324 175.739 176.117 -0.090 0.000 1.009 46 I CA -0.451 60.706 61.300 -0.238 0.000 1.111 46 I CB 1.659 39.438 38.000 -0.369 0.000 1.262 46 I HN 0.631 nan 8.210 nan 0.000 0.443 47 D N 5.529 125.905 120.400 -0.038 0.000 2.699 47 D HA -0.189 4.449 4.640 -0.003 0.000 0.239 47 D C 1.185 177.482 176.300 -0.005 0.000 1.136 47 D CA 1.420 55.416 54.000 -0.006 0.000 0.668 47 D CB -0.847 39.951 40.800 -0.005 0.000 1.060 47 D HN 1.142 nan 8.370 nan 0.000 0.429 48 G N 0.233 109.030 108.800 -0.006 0.000 2.412 48 G HA2 -0.406 3.552 3.960 -0.003 0.000 0.252 48 G HA3 -0.406 3.552 3.960 -0.003 0.000 0.252 48 G C 0.225 175.122 174.900 -0.006 0.000 1.038 48 G CA 0.758 45.857 45.100 -0.001 0.000 0.628 48 G HN 0.591 nan 8.290 nan 0.000 0.531 49 E N 1.837 122.032 120.200 -0.008 0.000 2.223 49 E HA 0.436 4.784 4.350 -0.003 0.000 0.282 49 E C 0.178 176.773 176.600 -0.008 0.000 1.046 49 E CA -0.078 56.321 56.400 -0.000 0.000 0.857 49 E CB 0.289 29.999 29.700 0.016 0.000 1.055 49 E HN 0.217 nan 8.360 nan 0.000 0.409 50 T N 3.335 117.885 114.554 -0.006 0.000 2.899 50 T HA 0.321 4.670 4.350 -0.003 0.000 0.295 50 T C -0.160 174.540 174.700 0.000 0.000 1.033 50 T CA -0.303 61.790 62.100 -0.011 0.000 1.084 50 T CB 0.339 69.200 68.868 -0.012 0.000 0.979 50 T HN 0.742 nan 8.240 nan 0.000 0.532 51 C N 1.874 121.174 119.300 -0.001 0.000 3.231 51 C HA 0.740 5.199 4.460 -0.003 0.000 0.343 51 C C -1.707 173.283 174.990 0.001 0.000 1.349 51 C CA -1.383 57.638 59.018 0.005 0.000 1.209 51 C CB 0.167 27.983 27.740 0.126 0.000 1.475 51 C HN 0.807 nan 8.230 nan 0.000 0.460 52 L N 1.491 122.699 121.223 -0.026 0.000 2.305 52 L HA 0.817 5.155 4.340 -0.003 0.000 0.284 52 L C -0.979 175.909 176.870 0.030 0.000 1.013 52 L CA -0.522 54.312 54.840 -0.011 0.000 0.819 52 L CB 1.149 43.186 42.059 -0.037 0.000 1.227 52 L HN 0.756 nan 8.230 nan 0.000 0.417 53 L N 4.620 125.872 121.223 0.049 0.000 2.276 53 L HA 0.423 4.762 4.340 -0.003 0.000 0.286 53 L C -0.433 176.463 176.870 0.044 0.000 1.061 53 L CA 0.083 54.966 54.840 0.071 0.000 0.807 53 L CB 1.065 43.147 42.059 0.038 0.000 1.177 53 L HN 0.574 nan 8.230 nan 0.000 0.429 54 D N 3.982 124.416 120.400 0.058 0.000 2.446 54 D HA 0.255 4.893 4.640 -0.003 0.000 0.251 54 D C -0.667 175.663 176.300 0.050 0.000 1.137 54 D CA -0.426 53.609 54.000 0.059 0.000 0.890 54 D CB 0.516 41.339 40.800 0.038 0.000 1.071 54 D HN 0.102 nan 8.370 nan 0.000 0.528 55 I N 4.655 125.259 120.570 0.057 0.000 2.363 55 I HA 0.150 4.318 4.170 -0.003 0.000 0.292 55 I C 0.316 176.455 176.117 0.037 0.000 1.075 55 I CA -0.419 60.911 61.300 0.051 0.000 1.333 55 I CB 0.475 38.486 38.000 0.019 0.000 1.415 55 I HN 0.362 nan 8.210 nan 0.000 0.502 56 L N 6.188 127.414 121.223 0.004 0.000 2.302 56 L HA 0.286 4.624 4.340 -0.003 0.000 0.285 56 L C -0.128 176.719 176.870 -0.038 0.000 1.090 56 L CA -0.227 54.586 54.840 -0.046 0.000 0.866 56 L CB 0.177 42.214 42.059 -0.036 0.000 1.244 56 L HN 0.518 nan 8.230 nan 0.000 0.435 57 D N 1.533 121.903 120.400 -0.048 0.000 2.391 57 D HA 0.315 4.953 4.640 -0.003 0.000 0.245 57 D C 0.394 176.625 176.300 -0.115 0.000 1.069 57 D CA -0.438 53.538 54.000 -0.039 0.000 0.831 57 D CB 1.613 42.433 40.800 0.033 0.000 1.204 57 D HN 0.394 nan 8.370 nan 0.000 0.503 58 T N 1.147 115.602 114.554 -0.166 0.000 3.355 58 T HA 0.590 4.938 4.350 -0.003 0.000 0.276 58 T C 0.613 175.258 174.700 -0.092 0.000 1.003 58 T CA -0.523 61.440 62.100 -0.229 0.000 0.943 58 T CB 0.179 68.717 68.868 -0.550 0.000 1.158 58 T HN 0.464 nan 8.240 nan 0.000 0.513 59 A N 0.403 123.205 122.820 -0.030 0.000 2.561 59 A HA 0.525 4.843 4.320 -0.003 0.000 0.234 59 A C 1.744 179.347 177.584 0.031 0.000 1.055 59 A CA 0.624 52.668 52.037 0.012 0.000 0.756 59 A CB -0.908 18.109 19.000 0.028 0.000 0.986 59 A HN 1.687 nan 8.150 nan 0.000 0.505 60 G N 0.589 109.421 108.800 0.053 0.000 2.268 60 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.240 60 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.240 60 G C 0.610 175.580 174.900 0.116 0.000 1.010 60 G CA 0.681 45.825 45.100 0.073 0.000 0.618 60 G HN 0.836 nan 8.290 nan 0.000 0.516 61 Q N 0.076 119.954 119.800 0.131 0.000 2.204 61 Q HA 0.315 4.653 4.340 -0.003 0.000 0.209 61 Q C 1.674 177.834 176.000 0.265 0.000 0.861 61 Q CA 0.280 56.241 55.803 0.263 0.000 0.971 61 Q CB 0.280 29.133 28.738 0.191 0.000 1.095 61 Q HN 0.619 nan 8.270 nan 0.000 0.486 62 E N 1.290 121.589 120.200 0.163 0.000 2.097 62 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 62 E C 1.511 178.198 176.600 0.145 0.000 1.000 62 E CA 1.064 57.556 56.400 0.155 0.000 0.804 62 E CB 0.092 29.864 29.700 0.122 0.000 0.740 62 E HN 0.248 nan 8.360 nan 0.000 0.454 63 E N -0.118 120.130 120.200 0.080 0.000 2.267 63 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 63 E C 0.313 176.904 176.600 -0.015 0.000 0.998 63 E CA 0.698 57.093 56.400 -0.009 0.000 0.830 63 E CB -0.199 29.434 29.700 -0.112 0.000 0.751 63 E HN 0.448 nan 8.360 nan 0.000 0.491 64 Y N 1.792 122.142 120.300 0.083 0.000 3.103 64 Y HA -0.037 4.512 4.550 -0.003 0.000 0.389 64 Y C 1.819 177.776 175.900 0.094 0.000 1.082 64 Y CA 0.020 58.173 58.100 0.088 0.000 1.987 64 Y CB -0.751 37.784 38.460 0.124 0.000 2.096 64 Y HN -0.000 nan 8.280 nan 0.000 0.423 65 S N -0.395 115.409 115.700 0.173 0.000 2.392 65 S HA -0.343 4.125 4.470 -0.003 0.000 0.232 65 S C 2.176 176.841 174.600 0.109 0.000 1.041 65 S CA 1.189 59.466 58.200 0.128 0.000 1.026 65 S CB -0.376 62.863 63.200 0.066 0.000 0.845 65 S HN 0.541 nan 8.310 nan 0.000 0.465 66 A N 0.601 123.482 122.820 0.101 0.000 2.235 66 A HA 0.382 4.700 4.320 -0.003 0.000 0.208 66 A C 2.012 179.621 177.584 0.041 0.000 1.172 66 A CA 0.653 52.726 52.037 0.060 0.000 0.786 66 A CB -0.616 18.414 19.000 0.049 0.000 0.804 66 A HN 0.608 nan 8.150 nan 0.000 0.479 67 M N -1.951 117.693 119.600 0.072 0.000 2.441 67 M HA 0.110 4.588 4.480 -0.003 0.000 0.244 67 M C 1.951 178.244 176.300 -0.010 0.000 1.122 67 M CA 0.169 55.437 55.300 -0.053 0.000 1.041 67 M CB 0.113 32.655 32.600 -0.097 0.000 1.438 67 M HN 0.441 nan 8.290 nan 0.000 0.484 68 R N 1.453 122.037 120.500 0.140 0.000 2.094 68 R HA -0.191 4.147 4.340 -0.003 0.000 0.239 68 R C 1.426 177.806 176.300 0.134 0.000 1.137 68 R CA 2.337 58.560 56.100 0.205 0.000 0.943 68 R CB -0.211 30.191 30.300 0.169 0.000 0.850 68 R HN 0.232 nan 8.270 nan 0.000 0.433 69 D N 0.004 120.437 120.400 0.055 0.000 2.116 69 D HA -0.248 4.391 4.640 -0.003 0.000 0.193 69 D C 1.778 178.093 176.300 0.025 0.000 0.998 69 D CA 1.376 55.394 54.000 0.030 0.000 0.836 69 D CB -0.357 40.443 40.800 -0.001 0.000 0.951 69 D HN 0.450 nan 8.370 nan 0.000 0.449 70 Q N -0.654 119.119 119.800 -0.046 0.000 2.030 70 Q HA -0.208 4.131 4.340 -0.003 0.000 0.204 70 Q C 2.121 178.107 176.000 -0.023 0.000 0.986 70 Q CA 1.273 57.016 55.803 -0.099 0.000 0.843 70 Q CB -0.150 28.434 28.738 -0.256 0.000 0.904 70 Q HN 0.316 nan 8.270 nan 0.000 0.420 71 Y N 0.071 120.394 120.300 0.038 0.000 2.207 71 Y HA -0.207 4.341 4.550 -0.003 0.000 0.287 71 Y C 2.255 178.215 175.900 0.100 0.000 1.156 71 Y CA 1.329 59.458 58.100 0.049 0.000 1.182 71 Y CB -0.316 38.174 38.460 0.051 0.000 0.979 71 Y HN 0.198 nan 8.280 nan 0.000 0.521 72 M N -1.058 118.721 119.600 0.300 0.000 2.254 72 M HA -0.144 4.334 4.480 -0.003 0.000 0.265 72 M C 2.305 178.807 176.300 0.337 0.000 1.066 72 M CA 1.243 56.757 55.300 0.356 0.000 1.123 72 M CB -0.281 32.450 32.600 0.217 0.000 1.388 72 M HN 0.058 nan 8.290 nan 0.000 0.425 73 R N -0.139 120.475 120.500 0.190 0.000 2.127 73 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 73 R C 2.138 178.518 176.300 0.134 0.000 1.134 73 R CA 1.845 58.033 56.100 0.146 0.000 0.975 73 R CB -0.299 30.045 30.300 0.073 0.000 0.865 73 R HN 0.247 nan 8.270 nan 0.000 0.447 74 T N -0.799 113.820 114.554 0.109 0.000 3.085 74 T HA 0.097 4.445 4.350 -0.003 0.000 0.263 74 T C 0.667 175.378 174.700 0.019 0.000 1.127 74 T CA 0.550 62.684 62.100 0.057 0.000 1.103 74 T CB -0.159 68.735 68.868 0.043 0.000 0.921 74 T HN 0.426 nan 8.240 nan 0.000 0.510 75 G N 0.112 108.918 108.800 0.010 0.000 2.527 75 G HA2 0.342 4.301 3.960 -0.003 0.000 0.248 75 G HA3 0.342 4.301 3.960 -0.003 0.000 0.248 75 G C 0.253 174.999 174.900 -0.256 0.000 1.231 75 G CA -0.409 44.544 45.100 -0.245 0.000 0.838 75 G HN 0.513 nan 8.290 nan 0.000 0.570 76 E N 0.462 120.488 120.200 -0.290 0.000 2.330 76 E HA 0.198 4.547 4.350 -0.003 0.000 0.200 76 E C 1.165 177.636 176.600 -0.214 0.000 0.922 76 E CA 0.338 56.646 56.400 -0.153 0.000 0.935 76 E CB 0.851 30.529 29.700 -0.037 0.000 0.917 76 E HN 0.529 nan 8.360 nan 0.000 0.491 77 G N 0.456 109.024 108.800 -0.388 0.000 2.612 77 G HA2 0.566 4.525 3.960 -0.003 0.000 0.298 77 G HA3 0.566 4.525 3.960 -0.003 0.000 0.298 77 G C -1.425 173.151 174.900 -0.540 0.000 1.336 77 G CA -0.606 44.334 45.100 -0.267 0.000 0.953 77 G HN -0.066 nan 8.290 nan 0.000 0.482 78 F N -0.030 119.927 119.950 0.012 0.000 2.551 78 F HA 0.566 5.092 4.527 -0.002 0.000 0.316 78 F C -0.388 175.398 175.800 -0.023 0.000 1.089 78 F CA -0.995 57.007 58.000 0.003 0.000 0.915 78 F CB 2.539 41.540 39.000 0.002 0.000 1.186 78 F HN 0.195 nan 8.300 nan 0.000 0.456 79 L N 3.168 124.456 121.223 0.108 0.000 2.277 79 L HA 0.433 4.772 4.340 -0.003 0.000 0.284 79 L C -0.949 175.933 176.870 0.021 0.000 1.028 79 L CA -0.369 54.464 54.840 -0.012 0.000 0.835 79 L CB 0.694 42.652 42.059 -0.167 0.000 1.215 79 L HN 0.699 nan 8.230 nan 0.000 0.425 80 C N 4.784 124.113 119.300 0.048 0.000 2.192 80 C HA 0.498 4.956 4.460 -0.003 0.000 0.337 80 C C 0.544 175.588 174.990 0.090 0.000 1.103 80 C CA -1.050 57.991 59.018 0.039 0.000 1.581 80 C CB -0.557 27.232 27.740 0.081 0.000 2.070 80 C HN 0.477 nan 8.230 nan 0.000 0.485 81 V N 4.398 124.324 119.914 0.019 0.000 2.743 81 V HA 0.723 4.842 4.120 -0.003 0.000 0.301 81 V C -0.114 176.086 176.094 0.177 0.000 1.057 81 V CA -0.333 61.992 62.300 0.040 0.000 1.006 81 V CB 1.216 33.009 31.823 -0.051 0.000 1.024 81 V HN 0.757 nan 8.190 nan 0.000 0.473 82 F N 0.836 120.839 119.950 0.088 0.000 2.686 82 F HA 0.916 5.442 4.527 -0.002 0.000 0.311 82 F C -0.392 175.478 175.800 0.118 0.000 1.128 82 F CA -1.354 56.725 58.000 0.132 0.000 0.946 82 F CB 1.242 40.391 39.000 0.247 0.000 1.336 82 F HN 0.629 nan 8.300 nan 0.000 0.457 83 A N 2.187 125.169 122.820 0.269 0.000 2.301 83 A HA 0.587 4.905 4.320 -0.003 0.000 0.312 83 A C 0.914 178.629 177.584 0.220 0.000 1.182 83 A CA -0.454 51.638 52.037 0.091 0.000 0.826 83 A CB 0.288 19.353 19.000 0.109 0.000 1.134 83 A HN 1.215 nan 8.150 nan 0.000 0.501 84 I N 0.454 121.045 120.570 0.036 0.000 2.916 84 I HA -0.082 4.087 4.170 -0.003 0.000 0.267 84 I C 0.996 177.188 176.117 0.124 0.000 1.263 84 I CA 1.443 62.825 61.300 0.137 0.000 1.471 84 I CB -0.225 37.792 38.000 0.028 0.000 1.089 84 I HN 0.630 nan 8.210 nan 0.000 0.468 85 N N 1.048 119.807 118.700 0.098 0.000 2.238 85 N HA 0.027 4.766 4.740 -0.003 0.000 0.222 85 N C -0.410 175.158 175.510 0.095 0.000 1.133 85 N CA -0.080 53.014 53.050 0.075 0.000 0.854 85 N CB -0.178 38.337 38.487 0.046 0.000 1.041 85 N HN 0.386 nan 8.380 nan 0.000 0.510 86 N N 0.541 119.332 118.700 0.151 0.000 2.609 86 N HA 0.145 4.884 4.740 -0.003 0.000 0.268 86 N C -0.161 175.464 175.510 0.192 0.000 1.106 86 N CA -0.101 53.041 53.050 0.154 0.000 0.823 86 N CB 1.408 39.991 38.487 0.160 0.000 1.263 86 N HN -0.129 nan 8.380 nan 0.000 0.533 87 T N 1.631 116.268 114.554 0.138 0.000 2.833 87 T HA -0.092 4.257 4.350 -0.003 0.000 0.269 87 T C 1.763 176.560 174.700 0.163 0.000 1.054 87 T CA 0.890 63.080 62.100 0.151 0.000 1.135 87 T CB 0.223 69.150 68.868 0.097 0.000 0.869 87 T HN 0.334 nan 8.240 nan 0.000 0.466 88 K N 1.699 122.174 120.400 0.126 0.000 2.009 88 K HA -0.114 4.204 4.320 -0.003 0.000 0.210 88 K C 2.741 179.418 176.600 0.130 0.000 1.049 88 K CA 1.929 58.278 56.287 0.104 0.000 0.929 88 K CB -0.798 31.755 32.500 0.089 0.000 0.714 88 K HN 0.516 nan 8.250 nan 0.000 0.440 89 S N 0.172 115.982 115.700 0.183 0.000 2.383 89 S HA -0.181 4.287 4.470 -0.003 0.000 0.229 89 S C 2.073 176.809 174.600 0.226 0.000 1.030 89 S CA 1.257 59.600 58.200 0.240 0.000 1.002 89 S CB -0.729 62.648 63.200 0.296 0.000 0.829 89 S HN 0.339 nan 8.310 nan 0.000 0.467 90 F N 2.733 122.672 119.950 -0.019 0.000 2.163 90 F HA 0.117 4.642 4.527 -0.003 0.000 0.297 90 F C 2.230 177.916 175.800 -0.190 0.000 1.094 90 F CA 1.486 59.253 58.000 -0.390 0.000 1.290 90 F CB -0.478 38.168 39.000 -0.590 0.000 1.017 90 F HN 0.227 nan 8.300 nan 0.000 0.483 91 E N -0.311 119.788 120.200 -0.168 0.000 2.418 91 E HA -0.154 4.195 4.350 -0.003 0.000 0.197 91 E C 1.404 177.940 176.600 -0.106 0.000 1.026 91 E CA 0.846 57.130 56.400 -0.195 0.000 0.862 91 E CB -0.138 29.537 29.700 -0.041 0.000 0.799 91 E HN 0.451 nan 8.360 nan 0.000 0.518 92 D N 0.753 121.139 120.400 -0.024 0.000 2.137 92 D HA -0.089 4.550 4.640 -0.003 0.000 0.202 92 D C 1.897 178.251 176.300 0.090 0.000 0.970 92 D CA 0.373 54.397 54.000 0.039 0.000 0.837 92 D CB -0.039 40.866 40.800 0.175 0.000 0.981 92 D HN 0.061 nan 8.370 nan 0.000 0.475 93 I N 1.385 122.032 120.570 0.128 0.000 2.161 93 I HA -0.356 3.812 4.170 -0.003 0.000 0.246 93 I C 2.314 178.500 176.117 0.115 0.000 1.048 93 I CA 1.551 62.953 61.300 0.169 0.000 1.314 93 I CB -1.386 36.617 38.000 0.005 0.000 1.014 93 I HN 0.194 nan 8.210 nan 0.000 0.418 94 H N 1.181 120.236 119.070 -0.024 0.000 2.357 94 H HA -0.207 4.347 4.556 -0.003 0.000 0.296 94 H C 2.144 177.429 175.328 -0.072 0.000 1.108 94 H CA 2.076 58.126 56.048 0.003 0.000 1.273 94 H CB 0.020 29.787 29.762 0.009 0.000 1.367 94 H HN 0.296 nan 8.280 nan 0.000 0.498 95 Q N -0.830 118.827 119.800 -0.238 0.000 2.187 95 Q HA -0.095 4.243 4.340 -0.003 0.000 0.199 95 Q C 2.042 177.853 176.000 -0.316 0.000 0.957 95 Q CA 0.959 56.550 55.803 -0.354 0.000 0.857 95 Q CB -0.325 28.222 28.738 -0.317 0.000 0.929 95 Q HN 0.600 nan 8.270 nan 0.000 0.453 96 Y N 0.723 120.932 120.300 -0.152 0.000 2.224 96 Y HA -0.156 4.392 4.550 -0.002 0.000 0.289 96 Y C 2.554 178.324 175.900 -0.216 0.000 1.146 96 Y CA 1.375 59.392 58.100 -0.138 0.000 1.182 96 Y CB -0.188 38.227 38.460 -0.075 0.000 0.983 96 Y HN 0.076 nan 8.280 nan 0.000 0.524 97 R N 0.408 120.839 120.500 -0.115 0.000 2.062 97 R HA -0.153 4.186 4.340 -0.003 0.000 0.231 97 R C 1.940 178.079 176.300 -0.268 0.000 1.136 97 R CA 1.641 57.588 56.100 -0.255 0.000 0.948 97 R CB -0.037 29.996 30.300 -0.445 0.000 0.845 97 R HN 0.162 nan 8.270 nan 0.000 0.430 98 E N 0.711 120.725 120.200 -0.309 0.000 2.118 98 E HA -0.267 4.081 4.350 -0.003 0.000 0.195 98 E C 1.821 178.302 176.600 -0.197 0.000 0.992 98 E CA 1.328 57.570 56.400 -0.263 0.000 0.804 98 E CB -0.252 29.250 29.700 -0.331 0.000 0.741 98 E HN 0.533 nan 8.360 nan 0.000 0.458 99 Q N 0.305 119.990 119.800 -0.192 0.000 2.119 99 Q HA -0.082 4.257 4.340 -0.003 0.000 0.201 99 Q C 2.231 178.132 176.000 -0.165 0.000 0.972 99 Q CA 0.996 56.710 55.803 -0.148 0.000 0.847 99 Q CB -0.059 28.606 28.738 -0.122 0.000 0.903 99 Q HN 0.261 nan 8.270 nan 0.000 0.433 100 I N 0.363 120.788 120.570 -0.241 0.000 2.252 100 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 100 I C 2.228 178.192 176.117 -0.256 0.000 1.102 100 I CA 1.169 62.234 61.300 -0.391 0.000 1.385 100 I CB -0.138 37.466 38.000 -0.661 0.000 1.064 100 I HN 0.138 nan 8.210 nan 0.000 0.414 101 K N 0.347 120.633 120.400 -0.189 0.000 2.097 101 K HA -0.195 4.123 4.320 -0.003 0.000 0.206 101 K C 2.271 178.823 176.600 -0.079 0.000 1.049 101 K CA 1.195 57.415 56.287 -0.112 0.000 0.933 101 K CB -0.134 32.306 32.500 -0.099 0.000 0.717 101 K HN 0.187 nan 8.250 nan 0.000 0.442 102 R N 0.820 121.265 120.500 -0.091 0.000 2.062 102 R HA -0.113 4.225 4.340 -0.003 0.000 0.229 102 R C 2.153 178.425 176.300 -0.046 0.000 1.128 102 R CA 1.622 57.684 56.100 -0.063 0.000 0.960 102 R CB -0.153 30.106 30.300 -0.068 0.000 0.855 102 R HN 0.156 nan 8.270 nan 0.000 0.432 103 V N -0.715 119.166 119.914 -0.056 0.000 2.515 103 V HA -0.075 4.043 4.120 -0.003 0.000 0.250 103 V C 1.591 177.686 176.094 0.002 0.000 1.058 103 V CA 1.431 63.717 62.300 -0.024 0.000 1.064 103 V CB -0.404 31.410 31.823 -0.016 0.000 0.675 103 V HN 0.144 nan 8.190 nan 0.000 0.461 104 K N 0.012 120.410 120.400 -0.003 0.000 2.426 104 K HA 0.082 4.400 4.320 -0.003 0.000 0.193 104 K C 0.709 177.324 176.600 0.025 0.000 1.028 104 K CA 0.724 57.033 56.287 0.037 0.000 1.047 104 K CB -0.620 31.920 32.500 0.065 0.000 0.821 104 K HN 0.675 nan 8.250 nan 0.000 0.513 105 D N 1.194 121.597 120.400 0.004 0.000 2.803 105 D HA -0.171 4.468 4.640 -0.003 0.000 0.233 105 D C -1.050 175.262 176.300 0.019 0.000 1.182 105 D CA 0.700 54.703 54.000 0.006 0.000 0.726 105 D CB -0.816 39.989 40.800 0.008 0.000 0.987 105 D HN 0.137 nan 8.370 nan 0.000 0.412 106 S N 0.390 116.101 115.700 0.019 0.000 2.565 106 S HA 0.466 4.935 4.470 -0.003 0.000 0.269 106 S C 0.030 174.647 174.600 0.030 0.000 1.153 106 S CA -0.114 58.110 58.200 0.040 0.000 0.835 106 S CB 1.865 65.108 63.200 0.071 0.000 1.122 106 S HN 0.080 nan 8.310 nan 0.000 0.462 107 D N 0.472 120.897 120.400 0.041 0.000 2.338 107 D HA 0.156 4.795 4.640 -0.003 0.000 0.208 107 D C -0.224 176.104 176.300 0.048 0.000 0.997 107 D CA 0.557 54.574 54.000 0.030 0.000 0.880 107 D CB 0.232 41.049 40.800 0.028 0.000 0.980 107 D HN 0.618 nan 8.370 nan 0.000 0.509 108 D N 0.876 121.330 120.400 0.089 0.000 2.479 108 D HA 0.107 4.745 4.640 -0.003 0.000 0.247 108 D C -0.674 175.762 176.300 0.227 0.000 1.119 108 D CA -0.493 53.584 54.000 0.128 0.000 0.922 108 D CB 0.994 41.848 40.800 0.090 0.000 1.014 108 D HN -0.147 nan 8.370 nan 0.000 0.510 109 V N 2.525 122.530 119.914 0.153 0.000 2.394 109 V HA 0.295 4.413 4.120 -0.003 0.000 0.282 109 V C -2.080 174.127 176.094 0.188 0.000 1.031 109 V CA -1.771 60.626 62.300 0.161 0.000 0.881 109 V CB 1.359 33.258 31.823 0.126 0.000 0.982 109 V HN 0.343 nan 8.190 nan 0.000 0.451 110 P HA 0.170 nan 4.420 nan 0.000 0.258 110 P C -0.452 176.951 177.300 0.171 0.000 1.187 110 P CA 0.460 63.653 63.100 0.155 0.000 0.767 110 P CB 0.086 31.823 31.700 0.062 0.000 0.770 111 M N 1.048 120.735 119.600 0.146 0.000 2.603 111 M HA 0.669 5.148 4.480 -0.003 0.000 0.275 111 M C -1.895 174.470 176.300 0.109 0.000 1.226 111 M CA -1.074 54.313 55.300 0.146 0.000 0.870 111 M CB 1.976 34.675 32.600 0.165 0.000 1.716 111 M HN -0.149 nan 8.290 nan 0.000 0.482 112 V N 2.269 122.237 119.914 0.091 0.000 2.656 112 V HA 0.552 4.670 4.120 -0.003 0.000 0.307 112 V C -1.061 175.101 176.094 0.112 0.000 1.051 112 V CA -0.739 61.610 62.300 0.081 0.000 0.893 112 V CB 1.935 33.761 31.823 0.006 0.000 0.999 112 V HN 0.826 nan 8.190 nan 0.000 0.426 113 L N 6.121 127.467 121.223 0.206 0.000 2.281 113 L HA 0.627 4.965 4.340 -0.003 0.000 0.285 113 L C -0.467 176.571 176.870 0.280 0.000 1.074 113 L CA 0.411 55.447 54.840 0.327 0.000 0.817 113 L CB 1.257 43.617 42.059 0.501 0.000 1.168 113 L HN 0.465 nan 8.230 nan 0.000 0.434 114 V N 4.933 124.949 119.914 0.170 0.000 2.409 114 V HA 0.660 4.778 4.120 -0.003 0.000 0.291 114 V C 0.547 176.526 176.094 -0.191 0.000 1.020 114 V CA -0.408 61.854 62.300 -0.064 0.000 0.848 114 V CB 1.356 33.080 31.823 -0.165 0.000 0.990 114 V HN 0.911 nan 8.190 nan 0.000 0.430 115 G N 2.863 111.452 108.800 -0.351 0.000 2.384 115 G HA2 0.488 4.446 3.960 -0.003 0.000 0.316 115 G HA3 0.488 4.446 3.960 -0.003 0.000 0.316 115 G C -0.648 173.957 174.900 -0.493 0.000 1.160 115 G CA -0.439 44.160 45.100 -0.834 0.000 0.936 115 G HN 0.644 nan 8.290 nan 0.000 0.455 116 N N 1.151 119.578 118.700 -0.456 0.000 2.405 116 N HA 0.321 5.059 4.740 -0.003 0.000 0.299 116 N C -0.404 175.009 175.510 -0.163 0.000 1.075 116 N CA -0.689 52.216 53.050 -0.241 0.000 0.884 116 N CB 1.584 39.967 38.487 -0.173 0.000 1.194 116 N HN 0.307 nan 8.380 nan 0.000 0.491 117 K N 3.414 123.747 120.400 -0.112 0.000 2.268 117 K HA 0.273 4.592 4.320 -0.003 0.000 0.276 117 K C 0.037 176.607 176.600 -0.050 0.000 1.080 117 K CA -0.565 55.682 56.287 -0.068 0.000 0.910 117 K CB 0.067 32.531 32.500 -0.059 0.000 1.163 117 K HN 0.714 nan 8.250 nan 0.000 0.465 118 C N 2.882 122.163 119.300 -0.032 0.000 2.544 118 C HA -0.004 4.454 4.460 -0.003 0.000 0.280 118 C C 1.151 176.134 174.990 -0.013 0.000 1.295 118 C CA 0.234 59.241 59.018 -0.018 0.000 1.702 118 C CB -0.569 27.169 27.740 -0.002 0.000 2.090 118 C HN 0.893 nan 8.230 nan 0.000 0.493 119 D N -0.572 119.823 120.400 -0.007 0.000 2.898 119 D HA 0.190 4.828 4.640 -0.003 0.000 0.266 119 D C 0.231 176.527 176.300 -0.006 0.000 1.173 119 D CA -0.331 53.667 54.000 -0.005 0.000 1.078 119 D CB 0.435 41.236 40.800 0.003 0.000 1.326 119 D HN -0.053 nan 8.370 nan 0.000 0.622 120 L N -0.144 121.078 121.223 -0.003 0.000 2.607 120 L HA 0.337 4.675 4.340 -0.003 0.000 0.228 120 L C 1.261 178.131 176.870 0.001 0.000 1.123 120 L CA -0.054 54.784 54.840 -0.003 0.000 0.890 120 L CB -1.465 40.592 42.059 -0.003 0.000 1.103 120 L HN 0.443 nan 8.230 nan 0.000 0.468 121 A N 0.719 123.542 122.820 0.005 0.000 2.455 121 A HA 0.440 4.759 4.320 -0.003 0.000 0.244 121 A C 0.839 178.428 177.584 0.008 0.000 1.099 121 A CA 0.312 52.354 52.037 0.008 0.000 0.786 121 A CB 0.129 19.137 19.000 0.014 0.000 1.051 121 A HN 0.319 nan 8.150 nan 0.000 0.508 122 A N 0.795 123.621 122.820 0.010 0.000 2.522 122 A HA 0.389 4.707 4.320 -0.003 0.000 0.256 122 A C 0.894 178.486 177.584 0.012 0.000 1.086 122 A CA -0.037 52.005 52.037 0.009 0.000 0.763 122 A CB -0.251 18.754 19.000 0.008 0.000 1.024 122 A HN 0.894 nan 8.150 nan 0.000 0.502 123 R N 2.032 122.538 120.500 0.009 0.000 2.570 123 R HA 0.148 4.486 4.340 -0.003 0.000 0.277 123 R C 0.750 177.055 176.300 0.010 0.000 1.039 123 R CA 1.106 57.214 56.100 0.013 0.000 1.065 123 R CB 0.326 30.629 30.300 0.006 0.000 0.964 123 R HN 0.820 nan 8.270 nan 0.000 0.428 124 T N -0.324 114.239 114.554 0.016 0.000 3.058 124 T HA 0.209 4.557 4.350 -0.003 0.000 0.278 124 T C -0.218 174.461 174.700 -0.035 0.000 0.974 124 T CA -0.348 61.753 62.100 0.002 0.000 0.893 124 T CB 0.538 69.419 68.868 0.021 0.000 1.138 124 T HN 0.206 nan 8.240 nan 0.000 0.529 125 V N 2.590 122.476 119.914 -0.047 0.000 2.443 125 V HA 0.513 4.632 4.120 -0.003 0.000 0.293 125 V C -0.691 175.335 176.094 -0.114 0.000 1.021 125 V CA -1.000 61.196 62.300 -0.173 0.000 0.848 125 V CB 1.814 33.479 31.823 -0.264 0.000 0.998 125 V HN 0.286 nan 8.190 nan 0.000 0.424 126 E N 2.084 122.198 120.200 -0.142 0.000 2.318 126 E HA 0.366 4.714 4.350 -0.003 0.000 0.265 126 E C 1.091 177.638 176.600 -0.088 0.000 1.069 126 E CA -0.257 56.095 56.400 -0.080 0.000 0.893 126 E CB 1.541 31.201 29.700 -0.068 0.000 1.076 126 E HN 0.576 nan 8.360 nan 0.000 0.414 127 S N 1.534 117.228 115.700 -0.011 0.000 2.365 127 S HA -0.231 4.237 4.470 -0.003 0.000 0.225 127 S C 1.754 176.313 174.600 -0.068 0.000 1.039 127 S CA 1.627 59.846 58.200 0.033 0.000 1.033 127 S CB -0.116 63.148 63.200 0.107 0.000 0.887 127 S HN 0.358 nan 8.310 nan 0.000 0.447 128 R N 1.535 122.001 120.500 -0.056 0.000 2.103 128 R HA -0.073 4.265 4.340 -0.003 0.000 0.242 128 R C 2.323 178.556 176.300 -0.113 0.000 1.142 128 R CA 1.672 57.732 56.100 -0.067 0.000 0.960 128 R CB -0.796 29.476 30.300 -0.046 0.000 0.858 128 R HN 0.523 nan 8.270 nan 0.000 0.439 129 Q N -0.941 118.768 119.800 -0.152 0.000 2.002 129 Q HA -0.164 4.175 4.340 -0.003 0.000 0.204 129 Q C 2.087 177.982 176.000 -0.174 0.000 0.988 129 Q CA 2.052 57.751 55.803 -0.174 0.000 0.843 129 Q CB -0.321 28.233 28.738 -0.306 0.000 0.908 129 Q HN 0.472 nan 8.270 nan 0.000 0.420 130 A N 0.561 123.173 122.820 -0.346 0.000 1.902 130 A HA -0.289 4.030 4.320 -0.003 0.000 0.217 130 A C 1.989 179.276 177.584 -0.495 0.000 1.181 130 A CA 1.821 53.626 52.037 -0.387 0.000 0.623 130 A CB -0.653 17.962 19.000 -0.642 0.000 0.818 130 A HN 0.341 nan 8.150 nan 0.000 0.443 131 Q N -0.169 119.348 119.800 -0.472 0.000 2.061 131 Q HA -0.203 4.136 4.340 -0.003 0.000 0.204 131 Q C 1.545 177.481 176.000 -0.107 0.000 0.984 131 Q CA 2.105 57.776 55.803 -0.220 0.000 0.846 131 Q CB -0.174 28.530 28.738 -0.056 0.000 0.902 131 Q HN 0.646 nan 8.270 nan 0.000 0.421 132 D N -0.383 119.956 120.400 -0.102 0.000 2.144 132 D HA -0.153 4.485 4.640 -0.003 0.000 0.199 132 D C 1.824 178.053 176.300 -0.119 0.000 0.984 132 D CA 0.812 54.762 54.000 -0.082 0.000 0.834 132 D CB -0.101 40.655 40.800 -0.073 0.000 0.955 132 D HN 0.224 nan 8.370 nan 0.000 0.465 133 L N 1.166 122.315 121.223 -0.123 0.000 2.017 133 L HA -0.082 4.257 4.340 -0.003 0.000 0.208 133 L C 2.206 178.913 176.870 -0.272 0.000 1.073 133 L CA 1.798 56.490 54.840 -0.246 0.000 0.745 133 L CB -0.740 41.242 42.059 -0.128 0.000 0.894 133 L HN -0.058 nan 8.230 nan 0.000 0.432 134 A N -0.368 122.423 122.820 -0.049 0.000 1.940 134 A HA -0.268 4.050 4.320 -0.003 0.000 0.219 134 A C 2.540 180.168 177.584 0.074 0.000 1.176 134 A CA 1.897 54.002 52.037 0.112 0.000 0.631 134 A CB -0.673 18.439 19.000 0.188 0.000 0.814 134 A HN 0.535 nan 8.150 nan 0.000 0.446 135 R N 0.324 120.827 120.500 0.005 0.000 2.092 135 R HA -0.125 4.213 4.340 -0.003 0.000 0.231 135 R C 2.429 178.721 176.300 -0.013 0.000 1.119 135 R CA 1.915 58.023 56.100 0.012 0.000 0.970 135 R CB -0.317 29.980 30.300 -0.004 0.000 0.864 135 R HN 0.639 nan 8.270 nan 0.000 0.440 136 S N -0.639 114.995 115.700 -0.109 0.000 2.399 136 S HA -0.147 4.321 4.470 -0.003 0.000 0.231 136 S C 1.487 176.066 174.600 -0.034 0.000 1.022 136 S CA 0.781 58.899 58.200 -0.137 0.000 0.983 136 S CB -0.373 62.657 63.200 -0.284 0.000 0.803 136 S HN 0.422 nan 8.310 nan 0.000 0.480 137 Y N 1.999 122.318 120.300 0.032 0.000 2.523 137 Y HA 0.383 4.932 4.550 -0.003 0.000 0.279 137 Y C 2.036 177.965 175.900 0.049 0.000 1.139 137 Y CA -0.782 57.345 58.100 0.045 0.000 1.296 137 Y CB -0.842 37.652 38.460 0.057 0.000 1.045 137 Y HN 0.431 nan 8.280 nan 0.000 0.538 138 G N 1.409 110.320 108.800 0.184 0.000 2.198 138 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.257 138 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.257 138 G C 0.139 175.122 174.900 0.138 0.000 1.042 138 G CA 0.521 45.698 45.100 0.129 0.000 0.791 138 G HN 0.505 nan 8.290 nan 0.000 0.502 139 I N -3.580 117.094 120.570 0.174 0.000 3.002 139 I HA 0.860 5.029 4.170 -0.003 0.000 0.310 139 I C -2.541 173.676 176.117 0.167 0.000 1.087 139 I CA -3.378 58.019 61.300 0.163 0.000 1.017 139 I CB 1.874 39.983 38.000 0.183 0.000 1.226 139 I HN -0.124 nan 8.210 nan 0.000 0.443 140 P HA 0.196 nan 4.420 nan 0.000 0.274 140 P C -1.770 175.663 177.300 0.222 0.000 1.237 140 P CA 0.164 63.352 63.100 0.146 0.000 0.793 140 P CB 0.229 31.981 31.700 0.087 0.000 0.977 141 Y N 1.754 122.097 120.300 0.072 0.000 2.361 141 Y HA 0.626 5.175 4.550 -0.002 0.000 0.337 141 Y C -1.264 174.659 175.900 0.039 0.000 0.965 141 Y CA -0.983 57.167 58.100 0.083 0.000 1.091 141 Y CB 0.935 39.460 38.460 0.108 0.000 1.182 141 Y HN 0.182 nan 8.280 nan 0.000 0.450 142 I N 5.609 125.765 120.570 -0.690 0.000 2.478 142 I HA 0.311 4.480 4.170 -0.003 0.000 0.287 142 I C -0.825 174.847 176.117 -0.741 0.000 1.042 142 I CA -0.822 60.117 61.300 -0.601 0.000 1.067 142 I CB 2.184 40.002 38.000 -0.304 0.000 1.233 142 I HN 0.564 nan 8.210 nan 0.000 0.431 143 E N 4.264 124.093 120.200 -0.618 0.000 2.197 143 E HA 0.497 4.845 4.350 -0.003 0.000 0.281 143 E C -0.684 175.760 176.600 -0.259 0.000 0.995 143 E CA -0.333 55.823 56.400 -0.405 0.000 0.808 143 E CB 1.430 30.988 29.700 -0.237 0.000 1.093 143 E HN 0.679 nan 8.360 nan 0.000 0.394 144 T N -0.260 114.159 114.554 -0.224 0.000 2.906 144 T HA 0.473 4.821 4.350 -0.003 0.000 0.295 144 T C -0.378 174.243 174.700 -0.132 0.000 1.075 144 T CA -0.909 61.090 62.100 -0.167 0.000 1.005 144 T CB 1.736 70.504 68.868 -0.166 0.000 1.136 144 T HN 0.180 nan 8.240 nan 0.000 0.498 145 S N 0.135 115.773 115.700 -0.104 0.000 2.158 145 S HA 0.539 5.008 4.470 -0.003 0.000 0.160 145 S C 1.407 175.962 174.600 -0.076 0.000 1.693 145 S CA -0.117 58.033 58.200 -0.083 0.000 1.251 145 S CB -0.559 62.598 63.200 -0.071 0.000 1.153 145 S HN 1.063 nan 8.310 nan 0.000 0.439 146 A N 3.159 125.937 122.820 -0.069 0.000 2.042 146 A HA -0.165 4.154 4.320 -0.003 0.000 0.222 146 A C 1.994 179.542 177.584 -0.060 0.000 1.167 146 A CA 1.898 53.901 52.037 -0.056 0.000 0.649 146 A CB -0.465 18.514 19.000 -0.034 0.000 0.809 146 A HN 0.733 nan 8.150 nan 0.000 0.457 147 K N -0.415 119.952 120.400 -0.055 0.000 2.283 147 K HA -0.104 4.214 4.320 -0.003 0.000 0.202 147 K C 1.194 177.758 176.600 -0.061 0.000 1.048 147 K CA 1.669 57.925 56.287 -0.050 0.000 0.948 147 K CB -0.102 32.375 32.500 -0.038 0.000 0.742 147 K HN 0.612 nan 8.250 nan 0.000 0.458 148 T N -2.875 111.637 114.554 -0.070 0.000 3.145 148 T HA 0.278 4.627 4.350 -0.003 0.000 0.281 148 T C -0.126 174.513 174.700 -0.102 0.000 1.003 148 T CA -0.589 61.466 62.100 -0.075 0.000 0.901 148 T CB 0.034 68.866 68.868 -0.060 0.000 1.112 148 T HN 0.220 nan 8.240 nan 0.000 0.535 149 R N 1.012 121.441 120.500 -0.118 0.000 3.336 149 R HA -0.140 4.199 4.340 -0.003 0.000 0.260 149 R C -0.926 175.297 176.300 -0.128 0.000 1.032 149 R CA 0.455 56.464 56.100 -0.152 0.000 0.693 149 R CB -2.062 28.089 30.300 -0.247 0.000 1.134 149 R HN 0.645 nan 8.270 nan 0.000 0.433 150 Q N -0.551 119.187 119.800 -0.104 0.000 2.333 150 Q HA 0.441 4.780 4.340 -0.003 0.000 0.268 150 Q C 1.040 176.977 176.000 -0.106 0.000 1.007 150 Q CA 0.207 55.951 55.803 -0.098 0.000 0.810 150 Q CB 2.030 30.718 28.738 -0.084 0.000 1.264 150 Q HN 0.404 nan 8.270 nan 0.000 0.452 151 G N 1.021 109.754 108.800 -0.113 0.000 2.225 151 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.254 151 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.254 151 G C 0.805 175.630 174.900 -0.126 0.000 0.988 151 G CA 0.423 45.446 45.100 -0.129 0.000 0.625 151 G HN 0.485 nan 8.290 nan 0.000 0.527 152 V N 0.770 120.630 119.914 -0.090 0.000 2.219 152 V HA -0.223 3.896 4.120 -0.003 0.000 0.248 152 V C 2.532 178.644 176.094 0.030 0.000 1.053 152 V CA 2.980 65.280 62.300 -0.001 0.000 1.009 152 V CB -0.711 31.131 31.823 0.031 0.000 0.636 152 V HN 0.583 nan 8.190 nan 0.000 0.445 153 E N -0.361 119.759 120.200 -0.133 0.000 2.085 153 E HA -0.305 4.043 4.350 -0.003 0.000 0.194 153 E C 2.029 178.334 176.600 -0.491 0.000 0.994 153 E CA 1.564 57.697 56.400 -0.445 0.000 0.801 153 E CB -0.255 29.072 29.700 -0.622 0.000 0.743 153 E HN 0.648 nan 8.360 nan 0.000 0.453 154 D N 0.231 120.465 120.400 -0.276 0.000 2.104 154 D HA -0.161 4.477 4.640 -0.003 0.000 0.194 154 D C 1.838 178.072 176.300 -0.110 0.000 0.994 154 D CA 1.610 55.508 54.000 -0.169 0.000 0.830 154 D CB -0.109 40.612 40.800 -0.132 0.000 0.959 154 D HN 0.159 nan 8.370 nan 0.000 0.452 155 A N -0.731 122.001 122.820 -0.147 0.000 1.877 155 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 155 A C 2.234 179.702 177.584 -0.193 0.000 1.186 155 A CA 1.242 53.147 52.037 -0.220 0.000 0.620 155 A CB -1.110 17.668 19.000 -0.370 0.000 0.822 155 A HN 0.308 nan 8.150 nan 0.000 0.443 156 F N -1.604 118.333 119.950 -0.021 0.000 2.113 156 F HA -0.104 4.422 4.527 -0.002 0.000 0.297 156 F C 2.288 178.204 175.800 0.194 0.000 1.103 156 F CA 1.238 59.282 58.000 0.074 0.000 1.248 156 F CB -0.691 38.371 39.000 0.104 0.000 0.999 156 F HN 0.238 nan 8.300 nan 0.000 0.475 157 Y N 0.169 120.545 120.300 0.128 0.000 2.224 157 Y HA -0.172 4.376 4.550 -0.003 0.000 0.289 157 Y C 2.676 178.568 175.900 -0.012 0.000 1.146 157 Y CA 1.088 59.211 58.100 0.038 0.000 1.182 157 Y CB -1.921 36.559 38.460 0.034 0.000 0.983 157 Y HN 0.013 nan 8.280 nan 0.000 0.524 158 T N 0.589 115.233 114.554 0.149 0.000 2.788 158 T HA -0.156 4.193 4.350 -0.003 0.000 0.268 158 T C 2.055 176.771 174.700 0.027 0.000 1.044 158 T CA 1.182 63.318 62.100 0.060 0.000 1.139 158 T CB -0.541 68.337 68.868 0.017 0.000 0.867 158 T HN 0.165 nan 8.240 nan 0.000 0.454 159 L N 1.140 122.375 121.223 0.020 0.000 2.056 159 L HA 0.046 4.384 4.340 -0.003 0.000 0.207 159 L C 2.401 179.229 176.870 -0.071 0.000 1.078 159 L CA 1.384 56.218 54.840 -0.010 0.000 0.749 159 L CB -0.681 41.373 42.059 -0.008 0.000 0.901 159 L HN 0.051 nan 8.230 nan 0.000 0.433 160 V N 0.133 119.984 119.914 -0.106 0.000 2.407 160 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 160 V C 2.692 178.616 176.094 -0.285 0.000 1.055 160 V CA 1.987 64.079 62.300 -0.347 0.000 1.049 160 V CB -0.747 30.848 31.823 -0.381 0.000 0.662 160 V HN 0.468 nan 8.190 nan 0.000 0.455 161 R N -0.494 119.934 120.500 -0.119 0.000 2.115 161 R HA -0.091 4.248 4.340 -0.003 0.000 0.226 161 R C 2.277 178.560 176.300 -0.029 0.000 1.100 161 R CA 0.899 56.962 56.100 -0.061 0.000 0.980 161 R CB -0.246 30.049 30.300 -0.009 0.000 0.875 161 R HN 0.491 nan 8.270 nan 0.000 0.445 162 E N 1.066 121.256 120.200 -0.017 0.000 2.077 162 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 162 E C 2.065 178.697 176.600 0.052 0.000 0.989 162 E CA 1.076 57.496 56.400 0.033 0.000 0.800 162 E CB -0.088 29.638 29.700 0.044 0.000 0.746 162 E HN 0.365 nan 8.360 nan 0.000 0.452 163 I N 0.535 121.088 120.570 -0.029 0.000 2.252 163 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 163 I C 2.602 178.744 176.117 0.042 0.000 1.102 163 I CA 1.008 62.294 61.300 -0.024 0.000 1.385 163 I CB -0.219 37.707 38.000 -0.124 0.000 1.064 163 I HN 0.013 nan 8.210 nan 0.000 0.414 164 R N 0.489 120.984 120.500 -0.008 0.000 2.070 164 R HA -0.143 4.195 4.340 -0.003 0.000 0.232 164 R C 2.296 178.642 176.300 0.078 0.000 1.138 164 R CA 1.179 57.308 56.100 0.048 0.000 0.936 164 R CB -0.346 29.960 30.300 0.009 0.000 0.839 164 R HN 0.372 nan 8.270 nan 0.000 0.429 165 Q N 0.147 119.984 119.800 0.062 0.000 2.364 165 Q HA -0.116 4.222 4.340 -0.003 0.000 0.209 165 Q C 0.925 176.978 176.000 0.090 0.000 0.977 165 Q CA 0.779 56.620 55.803 0.062 0.000 0.885 165 Q CB -0.316 28.448 28.738 0.044 0.000 0.941 165 Q HN 0.418 nan 8.270 nan 0.000 0.464 166 H N 0.000 119.085 119.070 0.026 0.000 2.539 166 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 166 H CA 0.000 56.068 56.048 0.034 0.000 1.023 166 H CB 0.000 29.786 29.762 0.040 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496