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 1n7y_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYEQL GSTFIVTAGA DGALTGTYEX XXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.808 174.900 -0.153 0.000 0.946 16 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 17 I N 1.643 121.966 120.570 -0.412 0.000 2.233 17 I HA -0.010 4.154 4.170 -0.010 0.000 0.243 17 I C 1.417 177.537 176.117 0.005 0.000 1.093 17 I CA 0.938 62.076 61.300 -0.270 0.000 1.380 17 I CB -0.464 37.188 38.000 -0.580 0.000 1.067 17 I HN -0.026 nan 8.210 nan 0.000 0.413 18 T N 1.866 116.337 114.554 -0.138 0.000 2.905 18 T HA 0.371 4.715 4.350 -0.010 0.000 0.299 18 T C 0.323 174.943 174.700 -0.133 0.000 1.024 18 T CA 0.839 62.867 62.100 -0.119 0.000 1.151 18 T CB 0.530 69.323 68.868 -0.125 0.000 0.987 18 T HN 0.707 nan 8.240 nan 0.000 0.535 19 G N 2.319 111.008 108.800 -0.186 0.000 2.320 19 G HA2 0.280 4.234 3.960 -0.010 0.000 0.274 19 G HA3 0.280 4.234 3.960 -0.010 0.000 0.274 19 G C -1.018 173.622 174.900 -0.433 0.000 1.324 19 G CA -0.896 44.008 45.100 -0.327 0.000 0.957 19 G HN 0.701 nan 8.290 nan 0.000 0.481 20 T N 0.772 114.972 114.554 -0.590 0.000 2.786 20 T HA 0.618 4.962 4.350 -0.010 0.000 0.283 20 T C -1.142 173.018 174.700 -0.900 0.000 0.992 20 T CA 0.084 61.807 62.100 -0.629 0.000 0.954 20 T CB 0.927 69.527 68.868 -0.447 0.000 0.934 20 T HN 0.468 nan 8.240 nan 0.000 0.440 21 W N 1.883 122.642 121.300 -0.902 0.000 2.719 21 W HA 0.667 5.322 4.660 -0.008 0.000 0.352 21 W C -1.103 174.997 176.519 -0.699 0.000 1.085 21 W CA -0.915 56.020 57.345 -0.683 0.000 1.187 21 W CB 1.177 30.219 29.460 -0.696 0.000 1.417 21 W HN 0.537 nan 8.180 nan 0.000 0.557 22 Y N 1.100 121.633 120.300 0.389 0.000 2.425 22 Y HA 0.312 4.856 4.550 -0.010 0.000 0.344 22 Y C 0.231 176.314 175.900 0.305 0.000 0.969 22 Y CA -1.423 56.848 58.100 0.284 0.000 1.052 22 Y CB 1.695 40.232 38.460 0.129 0.000 1.215 22 Y HN 0.276 nan 8.280 nan 0.000 0.451 23 E N 2.987 123.364 120.200 0.294 0.000 2.222 23 E HA 0.126 4.470 4.350 -0.010 0.000 0.267 23 E C 0.384 177.010 176.600 0.042 0.000 0.963 23 E CA -0.546 55.808 56.400 -0.076 0.000 0.837 23 E CB 1.641 31.194 29.700 -0.245 0.000 1.183 23 E HN 0.832 nan 8.360 nan 0.000 0.403 24 Q N 2.933 122.731 119.800 -0.002 0.000 2.364 24 Q HA -0.110 4.224 4.340 -0.010 0.000 0.209 24 Q C 1.259 177.293 176.000 0.058 0.000 0.977 24 Q CA 1.043 56.874 55.803 0.048 0.000 0.885 24 Q CB -0.154 28.614 28.738 0.050 0.000 0.941 24 Q HN 0.567 nan 8.270 nan 0.000 0.464 25 L N -0.065 121.198 121.223 0.066 0.000 2.741 25 L HA 0.248 4.582 4.340 -0.010 0.000 0.237 25 L C 0.672 177.591 176.870 0.082 0.000 1.178 25 L CA 0.650 55.532 54.840 0.070 0.000 0.973 25 L CB -0.016 42.086 42.059 0.070 0.000 1.255 25 L HN 0.536 nan 8.230 nan 0.000 0.498 26 G N -0.849 108.012 108.800 0.102 0.000 2.213 26 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.226 26 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.226 26 G C 0.442 175.430 174.900 0.146 0.000 0.992 26 G CA 0.207 45.375 45.100 0.114 0.000 0.632 26 G HN 0.326 nan 8.290 nan 0.000 0.511 27 S N 0.920 116.713 115.700 0.155 0.000 2.568 27 S HA 0.551 5.015 4.470 -0.010 0.000 0.282 27 S C 0.349 174.988 174.600 0.065 0.000 1.338 27 S CA 0.933 59.200 58.200 0.113 0.000 1.045 27 S CB 1.170 64.510 63.200 0.234 0.000 0.873 27 S HN 0.503 nan 8.310 nan 0.000 0.516 28 T N 3.379 117.850 114.554 -0.139 0.000 2.861 28 T HA 0.593 4.937 4.350 -0.010 0.000 0.287 28 T C -0.927 173.582 174.700 -0.319 0.000 1.003 28 T CA -0.483 61.514 62.100 -0.171 0.000 0.977 28 T CB 0.679 69.486 68.868 -0.102 0.000 0.996 28 T HN 0.486 nan 8.240 nan 0.000 0.448 29 F N 2.649 122.351 119.950 -0.412 0.000 2.561 29 F HA 0.781 5.302 4.527 -0.010 0.000 0.313 29 F C -1.499 174.132 175.800 -0.281 0.000 1.126 29 F CA -1.425 56.331 58.000 -0.406 0.000 0.918 29 F CB 0.909 39.629 39.000 -0.467 0.000 1.199 29 F HN 0.398 nan 8.300 nan 0.000 0.444 30 I N 5.969 126.412 120.570 -0.213 0.000 2.336 30 I HA 0.656 4.820 4.170 -0.010 0.000 0.292 30 I C -0.844 175.173 176.117 -0.168 0.000 0.991 30 I CA -1.259 59.888 61.300 -0.256 0.000 1.227 30 I CB 1.429 39.330 38.000 -0.165 0.000 1.366 30 I HN 0.659 nan 8.210 nan 0.000 0.466 31 V N 5.053 124.829 119.914 -0.230 0.000 2.971 31 V HA 0.523 4.637 4.120 -0.010 0.000 0.309 31 V C -0.527 175.487 176.094 -0.134 0.000 1.130 31 V CA -0.045 62.171 62.300 -0.140 0.000 0.964 31 V CB 2.787 34.545 31.823 -0.108 0.000 1.029 31 V HN 0.841 nan 8.190 nan 0.000 0.427 32 T N 5.393 119.887 114.554 -0.100 0.000 2.779 32 T HA 0.730 5.074 4.350 -0.010 0.000 0.280 32 T C -0.173 174.474 174.700 -0.089 0.000 0.987 32 T CA 0.081 62.127 62.100 -0.090 0.000 0.966 32 T CB 1.436 70.272 68.868 -0.055 0.000 0.933 32 T HN 1.142 nan 8.240 nan 0.000 0.442 33 A N 2.858 125.597 122.820 -0.135 0.000 2.252 33 A HA 0.738 5.052 4.320 -0.010 0.000 0.309 33 A C 0.789 178.401 177.584 0.046 0.000 1.285 33 A CA -0.567 51.383 52.037 -0.145 0.000 0.900 33 A CB 0.165 18.830 19.000 -0.558 0.000 1.157 33 A HN 0.940 nan 8.150 nan 0.000 0.536 34 G N 0.302 109.207 108.800 0.174 0.000 2.537 34 G HA2 0.500 4.454 3.960 -0.010 0.000 0.297 34 G HA3 0.500 4.454 3.960 -0.010 0.000 0.297 34 G C 1.133 176.131 174.900 0.162 0.000 1.310 34 G CA 0.083 45.259 45.100 0.127 0.000 1.027 34 G HN 1.201 nan 8.290 nan 0.000 0.505 35 A N 0.104 122.971 122.820 0.079 0.000 1.884 35 A HA -0.128 4.186 4.320 -0.010 0.000 0.219 35 A C 1.763 179.349 177.584 0.003 0.000 1.197 35 A CA 2.335 54.399 52.037 0.045 0.000 0.637 35 A CB -0.468 18.545 19.000 0.022 0.000 0.827 35 A HN 0.669 nan 8.150 nan 0.000 0.450 36 D N -2.153 118.238 120.400 -0.015 0.000 2.460 36 D HA 0.322 4.956 4.640 -0.010 0.000 0.229 36 D C 0.919 177.133 176.300 -0.143 0.000 1.170 36 D CA 0.676 54.636 54.000 -0.065 0.000 0.827 36 D CB -0.585 40.194 40.800 -0.035 0.000 0.973 36 D HN 0.943 nan 8.370 nan 0.000 0.496 37 G N -0.339 108.303 108.800 -0.264 0.000 2.132 37 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.234 37 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.234 37 G C 0.399 175.235 174.900 -0.107 0.000 0.989 37 G CA -0.017 44.735 45.100 -0.579 0.000 0.676 37 G HN 0.805 nan 8.290 nan 0.000 0.522 38 A N -0.461 122.410 122.820 0.086 0.000 2.316 38 A HA 0.817 5.131 4.320 -0.010 0.000 0.284 38 A C -0.266 177.455 177.584 0.227 0.000 1.115 38 A CA -0.216 51.901 52.037 0.134 0.000 0.812 38 A CB 1.102 20.147 19.000 0.075 0.000 1.064 38 A HN 0.954 nan 8.150 nan 0.000 0.489 39 L N 1.990 123.307 121.223 0.157 0.000 2.333 39 L HA 0.666 5.001 4.340 -0.010 0.000 0.280 39 L C 0.223 177.108 176.870 0.025 0.000 1.004 39 L CA 0.375 55.262 54.840 0.077 0.000 0.820 39 L CB 1.865 43.970 42.059 0.078 0.000 1.247 39 L HN 0.906 nan 8.230 nan 0.000 0.416 40 T N 0.505 115.052 114.554 -0.011 0.000 2.912 40 T HA 0.990 5.334 4.350 -0.010 0.000 0.299 40 T C -0.226 174.451 174.700 -0.038 0.000 1.052 40 T CA -0.278 61.813 62.100 -0.015 0.000 0.996 40 T CB 2.140 71.007 68.868 -0.002 0.000 1.070 40 T HN 0.933 nan 8.240 nan 0.000 0.465 41 G N 0.587 109.370 108.800 -0.029 0.000 2.356 41 G HA2 0.531 4.485 3.960 -0.010 0.000 0.281 41 G HA3 0.531 4.485 3.960 -0.010 0.000 0.281 41 G C -1.491 173.413 174.900 0.007 0.000 1.246 41 G CA -0.638 44.448 45.100 -0.023 0.000 0.889 41 G HN 0.868 nan 8.290 nan 0.000 0.486 42 T N 0.076 114.649 114.554 0.031 0.000 2.886 42 T HA 0.582 4.927 4.350 -0.010 0.000 0.292 42 T C -1.798 172.987 174.700 0.142 0.000 1.012 42 T CA -0.159 61.986 62.100 0.076 0.000 0.982 42 T CB 1.677 70.568 68.868 0.038 0.000 1.018 42 T HN 0.513 nan 8.240 nan 0.000 0.451 43 Y N 1.970 122.321 120.300 0.084 0.000 2.377 43 Y HA 0.617 5.161 4.550 -0.010 0.000 0.339 43 Y C 0.251 176.322 175.900 0.284 0.000 1.011 43 Y CA -0.501 57.691 58.100 0.153 0.000 1.093 43 Y CB 1.220 39.736 38.460 0.093 0.000 1.201 43 Y HN 0.702 nan 8.280 nan 0.000 0.455 53 R N 0.430 120.821 120.500 -0.181 0.000 2.598 53 R HA 0.775 5.109 4.340 -0.010 0.000 0.279 53 R C -1.691 174.485 176.300 -0.208 0.000 0.984 53 R CA -0.387 55.695 56.100 -0.030 0.000 0.999 53 R CB 1.005 31.301 30.300 -0.007 0.000 1.114 53 R HN 0.498 nan 8.270 nan 0.000 0.493 54 Y N -0.402 119.996 120.300 0.163 0.000 2.512 54 Y HA 0.280 4.824 4.550 -0.009 0.000 0.348 54 Y C -0.053 175.870 175.900 0.039 0.000 0.990 54 Y CA -1.191 56.965 58.100 0.095 0.000 1.033 54 Y CB 1.696 40.175 38.460 0.032 0.000 1.259 54 Y HN 0.168 nan 8.280 nan 0.000 0.461 55 V N 4.487 124.488 119.914 0.145 0.000 2.637 55 V HA 0.158 4.272 4.120 -0.010 0.000 0.296 55 V C -0.208 175.911 176.094 0.041 0.000 1.046 55 V CA -0.123 62.220 62.300 0.071 0.000 1.066 55 V CB 0.410 32.260 31.823 0.044 0.000 0.968 55 V HN 0.552 nan 8.190 nan 0.000 0.483 56 L N 3.206 124.444 121.223 0.026 0.000 2.341 56 L HA 1.014 5.348 4.340 -0.010 0.000 0.267 56 L C -0.428 176.451 176.870 0.015 0.000 1.009 56 L CA -0.228 54.618 54.840 0.010 0.000 0.819 56 L CB 2.222 44.246 42.059 -0.057 0.000 1.323 56 L HN 0.531 nan 8.230 nan 0.000 0.425 57 T N 0.265 114.855 114.554 0.059 0.000 2.932 57 T HA 0.874 5.218 4.350 -0.010 0.000 0.318 57 T C -0.603 174.180 174.700 0.138 0.000 1.265 57 T CA 0.128 62.268 62.100 0.067 0.000 1.036 57 T CB 1.437 70.333 68.868 0.047 0.000 1.209 57 T HN 1.346 nan 8.240 nan 0.000 0.484 58 G N 2.506 111.387 108.800 0.136 0.000 2.619 58 G HA2 0.714 4.668 3.960 -0.010 0.000 0.305 58 G HA3 0.714 4.668 3.960 -0.010 0.000 0.305 58 G C -1.941 173.055 174.900 0.159 0.000 1.330 58 G CA -0.750 44.464 45.100 0.190 0.000 0.789 58 G HN 0.675 nan 8.290 nan 0.000 0.487 59 R N -1.032 119.575 120.500 0.179 0.000 2.807 59 R HA 0.644 4.978 4.340 -0.010 0.000 0.276 59 R C -1.452 174.998 176.300 0.251 0.000 0.979 59 R CA -0.677 55.518 56.100 0.159 0.000 0.928 59 R CB 1.688 32.036 30.300 0.080 0.000 1.191 59 R HN 0.818 nan 8.270 nan 0.000 0.471 60 Y N -2.266 118.063 120.300 0.048 0.000 2.615 60 Y HA 0.445 4.988 4.550 -0.011 0.000 0.341 60 Y C -0.736 175.185 175.900 0.036 0.000 1.089 60 Y CA -1.662 56.467 58.100 0.049 0.000 1.049 60 Y CB 0.959 39.438 38.460 0.031 0.000 1.296 60 Y HN 0.405 nan 8.280 nan 0.000 0.470 61 D N 1.259 121.688 120.400 0.049 0.000 2.338 61 D HA 0.121 4.755 4.640 -0.010 0.000 0.255 61 D C 0.695 176.909 176.300 -0.144 0.000 1.237 61 D CA 0.443 54.406 54.000 -0.062 0.000 0.883 61 D CB 0.995 41.828 40.800 0.055 0.000 1.087 61 D HN 0.696 nan 8.370 nan 0.000 0.485 62 S N 2.335 117.812 115.700 -0.372 0.000 2.603 62 S HA 0.237 4.701 4.470 -0.010 0.000 0.220 62 S C 0.768 175.342 174.600 -0.043 0.000 0.967 62 S CA -0.081 57.941 58.200 -0.297 0.000 0.920 62 S CB 0.255 63.224 63.200 -0.385 0.000 0.773 62 S HN 0.465 nan 8.310 nan 0.000 0.529 63 A N 2.401 125.211 122.820 -0.017 0.000 3.409 63 A HA 0.554 4.868 4.320 -0.010 0.000 0.282 63 A C -2.639 174.968 177.584 0.040 0.000 1.064 63 A CA -1.167 50.881 52.037 0.018 0.000 0.889 63 A CB 0.388 19.386 19.000 -0.004 0.000 1.251 63 A HN 0.393 nan 8.150 nan 0.000 0.538 64 P HA 0.426 nan 4.420 nan 0.000 0.272 64 P C 0.499 177.838 177.300 0.065 0.000 1.240 64 P CA 0.036 63.185 63.100 0.081 0.000 0.791 64 P CB 0.832 32.605 31.700 0.122 0.000 0.978 65 A N 1.246 124.102 122.820 0.060 0.000 2.475 65 A HA 0.143 4.457 4.320 -0.010 0.000 0.239 65 A C 1.341 178.957 177.584 0.053 0.000 1.087 65 A CA 0.583 52.649 52.037 0.049 0.000 0.779 65 A CB -0.811 18.215 19.000 0.045 0.000 1.036 65 A HN 0.594 nan 8.150 nan 0.000 0.506 66 T N 0.070 114.650 114.554 0.043 0.000 3.037 66 T HA 0.020 4.364 4.350 -0.010 0.000 0.251 66 T C 0.691 175.415 174.700 0.039 0.000 1.079 66 T CA 0.817 62.942 62.100 0.042 0.000 1.067 66 T CB -0.222 68.667 68.868 0.034 0.000 0.948 66 T HN 0.867 nan 8.240 nan 0.000 0.496 67 D N 1.418 121.839 120.400 0.036 0.000 2.396 67 D HA 0.198 4.832 4.640 -0.010 0.000 0.255 67 D C 1.457 177.777 176.300 0.032 0.000 1.224 67 D CA 0.316 54.334 54.000 0.031 0.000 0.894 67 D CB -1.141 39.675 40.800 0.027 0.000 0.939 67 D HN 0.331 nan 8.370 nan 0.000 0.506 68 G N -0.619 108.204 108.800 0.038 0.000 2.168 68 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.257 68 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.257 68 G C 0.373 175.297 174.900 0.039 0.000 0.997 68 G CA 0.403 45.525 45.100 0.037 0.000 0.708 68 G HN 0.467 nan 8.290 nan 0.000 0.520 69 S N -0.013 115.714 115.700 0.046 0.000 2.593 69 S HA 0.582 5.046 4.470 -0.010 0.000 0.269 69 S C 1.209 175.849 174.600 0.066 0.000 1.334 69 S CA 0.031 58.261 58.200 0.049 0.000 1.015 69 S CB 1.329 64.559 63.200 0.050 0.000 0.912 69 S HN 1.181 nan 8.310 nan 0.000 0.541 70 G N 0.548 109.388 108.800 0.066 0.000 2.651 70 G HA2 0.397 4.351 3.960 -0.010 0.000 0.260 70 G HA3 0.397 4.351 3.960 -0.010 0.000 0.260 70 G C -0.638 174.343 174.900 0.137 0.000 1.216 70 G CA -0.430 44.724 45.100 0.090 0.000 0.913 70 G HN 0.567 nan 8.290 nan 0.000 0.535 71 T N 0.959 115.637 114.554 0.207 0.000 2.753 71 T HA 0.536 4.880 4.350 -0.010 0.000 0.297 71 T C 0.664 175.490 174.700 0.209 0.000 0.981 71 T CA 0.021 62.259 62.100 0.229 0.000 0.956 71 T CB 0.920 69.973 68.868 0.308 0.000 0.936 71 T HN 0.826 nan 8.240 nan 0.000 0.463 72 A N 4.446 127.364 122.820 0.163 0.000 2.498 72 A HA 0.674 4.988 4.320 -0.010 0.000 0.239 72 A C 0.142 177.836 177.584 0.185 0.000 1.068 72 A CA -0.262 51.863 52.037 0.146 0.000 0.766 72 A CB -0.138 18.924 19.000 0.104 0.000 1.003 72 A HN 0.988 nan 8.150 nan 0.000 0.497 73 L N -0.635 120.698 121.223 0.183 0.000 2.838 73 L HA 0.969 5.303 4.340 -0.010 0.000 0.266 73 L C -0.403 176.590 176.870 0.204 0.000 1.040 73 L CA -0.439 54.539 54.840 0.231 0.000 0.906 73 L CB 1.624 43.847 42.059 0.274 0.000 1.501 73 L HN 1.293 nan 8.230 nan 0.000 0.407 74 G N -0.262 108.692 108.800 0.257 0.000 2.632 74 G HA2 0.621 4.575 3.960 -0.010 0.000 0.292 74 G HA3 0.621 4.575 3.960 -0.010 0.000 0.292 74 G C -2.449 172.649 174.900 0.330 0.000 1.465 74 G CA -0.107 45.091 45.100 0.163 0.000 0.824 74 G HN 1.390 nan 8.290 nan 0.000 0.509 75 W N -0.536 120.783 121.300 0.032 0.000 3.005 75 W HA 0.809 5.464 4.660 -0.008 0.000 0.343 75 W C -1.109 175.472 176.519 0.103 0.000 1.243 75 W CA -1.202 56.141 57.345 -0.003 0.000 1.186 75 W CB 0.999 30.367 29.460 -0.153 0.000 1.453 75 W HN 0.633 nan 8.180 nan 0.000 0.575 76 T N 1.603 116.312 114.554 0.257 0.000 2.893 76 T HA 0.636 4.981 4.350 -0.010 0.000 0.293 76 T C -1.550 173.220 174.700 0.116 0.000 1.027 76 T CA -0.678 61.491 62.100 0.116 0.000 0.988 76 T CB 1.894 70.773 68.868 0.018 0.000 1.043 76 T HN 0.479 nan 8.240 nan 0.000 0.461 77 V N 1.874 121.757 119.914 -0.052 0.000 2.525 77 V HA 0.747 4.861 4.120 -0.010 0.000 0.299 77 V C -0.149 175.563 176.094 -0.638 0.000 1.034 77 V CA -1.017 61.055 62.300 -0.379 0.000 0.863 77 V CB 1.614 33.020 31.823 -0.696 0.000 0.999 77 V HN 1.125 nan 8.190 nan 0.000 0.423 78 A N 3.830 126.388 122.820 -0.437 0.000 2.274 78 A HA 0.563 4.878 4.320 -0.010 0.000 0.309 78 A C -0.451 176.908 177.584 -0.375 0.000 1.226 78 A CA -0.434 51.389 52.037 -0.356 0.000 0.853 78 A CB 0.184 19.118 19.000 -0.109 0.000 1.146 78 A HN 0.950 nan 8.150 nan 0.000 0.518 79 W N 2.735 123.981 121.300 -0.090 0.000 1.435 79 W HA 0.284 4.937 4.660 -0.011 0.000 0.471 79 W C 0.831 177.429 176.519 0.133 0.000 0.590 79 W CA 0.046 57.266 57.345 -0.209 0.000 2.419 79 W CB 0.057 29.330 29.460 -0.310 0.000 1.251 79 W HN 0.619 nan 8.180 nan 0.000 0.338 80 K N 2.683 123.335 120.400 0.419 0.000 2.507 80 K HA 0.248 4.562 4.320 -0.010 0.000 0.251 80 K C -0.495 176.281 176.600 0.293 0.000 0.943 80 K CA -0.523 55.957 56.287 0.321 0.000 0.794 80 K CB 0.962 33.556 32.500 0.155 0.000 1.188 80 K HN 0.160 nan 8.250 nan 0.000 0.428 81 N N 1.661 120.475 118.700 0.190 0.000 3.550 81 N HA 0.148 4.882 4.740 -0.010 0.000 0.345 81 N C -0.276 175.268 175.510 0.057 0.000 1.647 81 N CA -0.712 52.375 53.050 0.062 0.000 0.737 81 N CB -0.061 38.354 38.487 -0.119 0.000 2.178 81 N HN 0.577 nan 8.380 nan 0.000 0.638 82 N N -1.803 116.908 118.700 0.017 0.000 2.515 82 N HA 0.102 4.836 4.740 -0.010 0.000 0.185 82 N C 0.143 175.501 175.510 -0.253 0.000 1.109 82 N CA 0.567 53.525 53.050 -0.153 0.000 0.903 82 N CB -0.021 38.295 38.487 -0.286 0.000 0.969 82 N HN 0.374 nan 8.380 nan 0.000 0.450 83 Y N 0.220 120.505 120.300 -0.026 0.000 2.559 83 Y HA 0.285 4.830 4.550 -0.010 0.000 0.279 83 Y C 0.881 176.790 175.900 0.015 0.000 1.117 83 Y CA -0.254 57.840 58.100 -0.010 0.000 1.263 83 Y CB 0.535 38.981 38.460 -0.023 0.000 1.230 83 Y HN -0.070 nan 8.280 nan 0.000 0.528 84 R N -0.179 120.447 120.500 0.209 0.000 2.752 84 R HA 0.432 4.766 4.340 -0.010 0.000 0.271 84 R C -1.952 174.436 176.300 0.146 0.000 1.026 84 R CA -0.937 55.251 56.100 0.147 0.000 0.901 84 R CB 1.336 31.725 30.300 0.149 0.000 1.243 84 R HN -0.071 nan 8.270 nan 0.000 0.463 85 N N -0.439 118.285 118.700 0.041 0.000 2.430 85 N HA 0.402 5.136 4.740 -0.010 0.000 0.290 85 N C -1.034 174.325 175.510 -0.252 0.000 1.063 85 N CA -0.239 52.767 53.050 -0.073 0.000 0.883 85 N CB 2.300 40.682 38.487 -0.176 0.000 1.465 85 N HN 0.730 nan 8.380 nan 0.000 0.493 86 A N 2.411 125.164 122.820 -0.113 0.000 2.387 86 A HA 0.196 4.510 4.320 -0.010 0.000 0.234 86 A C -0.068 177.466 177.584 -0.083 0.000 1.253 86 A CA -0.075 51.890 52.037 -0.119 0.000 0.894 86 A CB -0.532 18.442 19.000 -0.043 0.000 0.963 86 A HN 0.797 nan 8.150 nan 0.000 0.508 87 H N 0.566 119.693 119.070 0.096 0.000 2.626 87 H HA -0.159 4.391 4.556 -0.010 0.000 0.317 87 H C 0.057 175.422 175.328 0.061 0.000 1.140 87 H CA 0.905 56.992 56.048 0.066 0.000 1.134 87 H CB -2.217 27.566 29.762 0.036 0.000 1.486 87 H HN 0.734 nan 8.280 nan 0.000 0.417 88 S N -1.795 114.011 115.700 0.177 0.000 2.607 88 S HA 0.950 5.414 4.470 -0.010 0.000 0.273 88 S C -0.402 174.314 174.600 0.193 0.000 1.148 88 S CA -0.491 57.811 58.200 0.169 0.000 0.833 88 S CB 3.318 66.605 63.200 0.145 0.000 1.130 88 S HN 0.786 nan 8.310 nan 0.000 0.470 89 A N 0.556 123.441 122.820 0.108 0.000 2.515 89 A HA 0.854 5.168 4.320 -0.010 0.000 0.298 89 A C -0.698 176.845 177.584 -0.069 0.000 1.059 89 A CA -0.722 51.285 52.037 -0.051 0.000 0.698 89 A CB 1.745 20.689 19.000 -0.094 0.000 1.289 89 A HN 0.759 nan 8.150 nan 0.000 0.404 90 T N 1.800 116.218 114.554 -0.226 0.000 2.841 90 T HA 0.705 5.049 4.350 -0.010 0.000 0.283 90 T C -0.216 174.149 174.700 -0.559 0.000 1.000 90 T CA -0.039 61.794 62.100 -0.445 0.000 0.977 90 T CB 1.384 69.797 68.868 -0.758 0.000 0.979 90 T HN 1.056 nan 8.240 nan 0.000 0.446 91 T N 0.584 114.839 114.554 -0.498 0.000 2.807 91 T HA 0.619 4.964 4.350 -0.010 0.000 0.279 91 T C -0.878 173.543 174.700 -0.466 0.000 0.993 91 T CA -0.856 61.024 62.100 -0.367 0.000 0.970 91 T CB 0.999 69.755 68.868 -0.187 0.000 0.950 91 T HN 0.531 nan 8.240 nan 0.000 0.441 92 W N 1.720 122.638 121.300 -0.637 0.000 2.520 92 W HA 0.590 5.243 4.660 -0.011 0.000 0.323 92 W C 0.100 176.271 176.519 -0.580 0.000 1.062 92 W CA -0.919 56.022 57.345 -0.673 0.000 1.215 92 W CB 2.196 30.854 29.460 -1.336 0.000 1.340 92 W HN 0.656 nan 8.180 nan 0.000 0.516 93 S N 1.425 117.073 115.700 -0.086 0.000 2.502 93 S HA 0.870 5.334 4.470 -0.010 0.000 0.304 93 S C -0.079 174.539 174.600 0.030 0.000 1.097 93 S CA -0.103 58.071 58.200 -0.043 0.000 1.045 93 S CB 1.433 64.620 63.200 -0.022 0.000 1.019 93 S HN 0.744 nan 8.310 nan 0.000 0.481 94 G N 2.468 111.310 108.800 0.071 0.000 2.500 94 G HA2 0.576 4.531 3.960 -0.010 0.000 0.299 94 G HA3 0.576 4.531 3.960 -0.010 0.000 0.299 94 G C -2.184 172.802 174.900 0.144 0.000 1.242 94 G CA -0.703 44.471 45.100 0.122 0.000 0.859 94 G HN 0.835 nan 8.290 nan 0.000 0.481 95 Q N -1.272 118.624 119.800 0.160 0.000 2.340 95 Q HA 0.572 4.906 4.340 -0.010 0.000 0.276 95 Q C -1.935 174.174 176.000 0.182 0.000 1.048 95 Q CA -1.046 54.857 55.803 0.167 0.000 0.832 95 Q CB 2.541 31.355 28.738 0.127 0.000 1.373 95 Q HN 0.750 nan 8.270 nan 0.000 0.409 96 Y N 1.791 122.129 120.300 0.063 0.000 2.316 96 Y HA 0.531 5.076 4.550 -0.009 0.000 0.331 96 Y C -1.335 174.612 175.900 0.078 0.000 1.083 96 Y CA -0.391 57.730 58.100 0.035 0.000 1.206 96 Y CB 1.256 39.718 38.460 0.003 0.000 1.195 96 Y HN 0.504 nan 8.280 nan 0.000 0.497 97 V N 7.810 127.400 119.914 -0.541 0.000 2.444 97 V HA 0.430 4.544 4.120 -0.010 0.000 0.294 97 V C 0.803 176.432 176.094 -0.775 0.000 1.022 97 V CA -0.233 61.778 62.300 -0.482 0.000 0.850 97 V CB 0.812 32.534 31.823 -0.169 0.000 0.992 97 V HN 1.123 nan 8.190 nan 0.000 0.426 98 G N 3.191 111.603 108.800 -0.648 0.000 2.572 98 G HA2 0.477 4.431 3.960 -0.010 0.000 0.144 98 G HA3 0.477 4.431 3.960 -0.010 0.000 0.144 98 G C 0.612 175.448 174.900 -0.106 0.000 1.747 98 G CA 0.672 45.609 45.100 -0.271 0.000 1.007 98 G HN 1.823 nan 8.290 nan 0.000 0.452 99 G N -2.972 105.818 108.800 -0.017 0.000 2.661 99 G HA2 0.350 4.304 3.960 -0.010 0.000 0.685 99 G HA3 0.350 4.304 3.960 -0.010 0.000 0.685 99 G C 0.811 175.722 174.900 0.019 0.000 1.298 99 G CA 0.551 45.651 45.100 -0.000 0.000 0.855 99 G HN 1.649 nan 8.290 nan 0.000 0.560 100 A N -0.494 122.337 122.820 0.019 0.000 2.172 100 A HA 0.439 4.753 4.320 -0.010 0.000 0.216 100 A C 1.092 178.691 177.584 0.024 0.000 1.154 100 A CA 2.441 54.490 52.037 0.020 0.000 0.701 100 A CB -0.039 18.970 19.000 0.016 0.000 0.789 100 A HN 1.130 nan 8.150 nan 0.000 0.465 101 E N -0.794 119.424 120.200 0.031 0.000 2.621 101 E HA 0.556 4.901 4.350 -0.010 0.000 0.263 101 E C -0.390 176.254 176.600 0.073 0.000 1.033 101 E CA 0.070 56.498 56.400 0.047 0.000 0.778 101 E CB 0.918 30.645 29.700 0.046 0.000 1.426 101 E HN 0.388 nan 8.360 nan 0.000 0.394 102 A N 3.841 126.721 122.820 0.100 0.000 2.466 102 A HA 0.660 4.974 4.320 -0.010 0.000 0.238 102 A C 0.048 177.833 177.584 0.336 0.000 1.074 102 A CA 0.043 52.173 52.037 0.155 0.000 0.774 102 A CB 0.297 19.478 19.000 0.302 0.000 1.015 102 A HN 0.653 nan 8.150 nan 0.000 0.498 103 R N 0.283 120.948 120.500 0.275 0.000 2.716 103 R HA 0.664 4.998 4.340 -0.010 0.000 0.271 103 R C -2.001 174.383 176.300 0.140 0.000 1.028 103 R CA -0.822 55.488 56.100 0.350 0.000 0.883 103 R CB 1.039 31.468 30.300 0.215 0.000 1.250 103 R HN 0.463 nan 8.270 nan 0.000 0.465 104 I N 2.011 122.675 120.570 0.156 0.000 2.411 104 I HA 0.297 4.461 4.170 -0.010 0.000 0.284 104 I C -0.833 175.480 176.117 0.327 0.000 1.012 104 I CA -1.093 60.298 61.300 0.153 0.000 1.119 104 I CB 1.886 39.875 38.000 -0.019 0.000 1.261 104 I HN 0.438 nan 8.210 nan 0.000 0.448 105 N N 5.145 123.989 118.700 0.241 0.000 2.419 105 N HA 0.404 5.138 4.740 -0.010 0.000 0.264 105 N C -0.289 175.379 175.510 0.263 0.000 1.031 105 N CA -0.120 53.073 53.050 0.238 0.000 0.951 105 N CB 2.000 40.575 38.487 0.147 0.000 1.101 105 N HN 0.656 nan 8.380 nan 0.000 0.488 106 T N -0.953 113.802 114.554 0.335 0.000 2.906 106 T HA 0.423 4.767 4.350 -0.010 0.000 0.295 106 T C -0.630 174.234 174.700 0.275 0.000 1.061 106 T CA -0.962 61.331 62.100 0.322 0.000 1.000 106 T CB 2.227 71.386 68.868 0.485 0.000 1.103 106 T HN 0.176 nan 8.240 nan 0.000 0.486 107 Q N 1.520 121.415 119.800 0.158 0.000 2.306 107 Q HA 0.453 4.787 4.340 -0.010 0.000 0.265 107 Q C -0.914 175.106 176.000 0.033 0.000 1.022 107 Q CA -0.717 55.102 55.803 0.026 0.000 0.853 107 Q CB 2.480 31.193 28.738 -0.042 0.000 1.327 107 Q HN 0.900 nan 8.270 nan 0.000 0.449 108 W N 1.927 123.146 121.300 -0.135 0.000 3.033 108 W HA 0.704 5.363 4.660 -0.002 0.000 0.336 108 W C -2.040 174.299 176.519 -0.300 0.000 1.173 108 W CA -0.980 56.145 57.345 -0.366 0.000 1.185 108 W CB 0.844 29.868 29.460 -0.727 0.000 1.425 108 W HN 0.398 nan 8.180 nan 0.000 0.536 109 L N 3.859 125.118 121.223 0.059 0.000 2.362 109 L HA 0.482 4.816 4.340 -0.010 0.000 0.275 109 L C -0.946 175.953 176.870 0.048 0.000 0.998 109 L CA -1.105 53.767 54.840 0.054 0.000 0.820 109 L CB 2.107 44.138 42.059 -0.047 0.000 1.270 109 L HN 0.362 nan 8.230 nan 0.000 0.415 110 L N 2.824 124.122 121.223 0.125 0.000 2.316 110 L HA 0.562 4.896 4.340 -0.010 0.000 0.280 110 L C -0.559 176.313 176.870 0.003 0.000 1.006 110 L CA 0.283 55.129 54.840 0.010 0.000 0.836 110 L CB 1.643 43.693 42.059 -0.014 0.000 1.221 110 L HN 0.456 nan 8.230 nan 0.000 0.418 111 T N 2.997 117.542 114.554 -0.015 0.000 2.794 111 T HA 0.547 4.891 4.350 -0.010 0.000 0.280 111 T C -0.075 174.627 174.700 0.003 0.000 0.987 111 T CA -0.402 61.689 62.100 -0.014 0.000 0.993 111 T CB 1.181 70.037 68.868 -0.020 0.000 0.939 111 T HN 0.643 nan 8.240 nan 0.000 0.449 112 S N 1.659 117.354 115.700 -0.008 0.000 2.525 112 S HA 0.617 5.081 4.470 -0.010 0.000 0.290 112 S C 0.832 175.432 174.600 0.001 0.000 1.152 112 S CA -0.878 57.327 58.200 0.008 0.000 1.072 112 S CB 1.268 64.458 63.200 -0.016 0.000 1.027 112 S HN 0.916 nan 8.310 nan 0.000 0.500 113 G N 1.880 110.696 108.800 0.027 0.000 2.380 113 G HA2 0.457 4.411 3.960 -0.010 0.000 0.242 113 G HA3 0.457 4.411 3.960 -0.010 0.000 0.242 113 G C 0.030 174.915 174.900 -0.024 0.000 1.298 113 G CA -0.075 45.023 45.100 -0.002 0.000 0.878 113 G HN 0.774 nan 8.290 nan 0.000 0.542 114 T N -1.541 112.990 114.554 -0.039 0.000 2.802 114 T HA 0.665 5.009 4.350 -0.010 0.000 0.311 114 T C 0.258 174.936 174.700 -0.035 0.000 1.405 114 T CA -0.159 61.912 62.100 -0.049 0.000 1.016 114 T CB 1.273 70.094 68.868 -0.077 0.000 1.352 114 T HN 0.903 nan 8.240 nan 0.000 0.498 115 T N -0.229 114.308 114.554 -0.028 0.000 2.754 115 T HA 0.400 4.744 4.350 -0.010 0.000 0.286 115 T C 1.108 175.811 174.700 0.005 0.000 0.997 115 T CA -0.210 61.884 62.100 -0.010 0.000 0.982 115 T CB 0.419 69.286 68.868 -0.001 0.000 1.027 115 T HN 0.695 nan 8.240 nan 0.000 0.529 116 E N 0.832 121.043 120.200 0.019 0.000 2.038 116 E HA -0.034 4.310 4.350 -0.010 0.000 0.195 116 E C 2.426 179.069 176.600 0.073 0.000 1.000 116 E CA 1.710 58.132 56.400 0.037 0.000 0.803 116 E CB -0.940 28.780 29.700 0.033 0.000 0.750 116 E HN 0.791 nan 8.360 nan 0.000 0.448 117 A N 0.716 123.584 122.820 0.079 0.000 2.076 117 A HA -0.167 4.147 4.320 -0.010 0.000 0.220 117 A C 1.343 179.052 177.584 0.208 0.000 1.160 117 A CA 1.506 53.624 52.037 0.135 0.000 0.653 117 A CB -0.246 18.815 19.000 0.102 0.000 0.801 117 A HN 0.131 nan 8.150 nan 0.000 0.455 118 N N -1.071 117.675 118.700 0.078 0.000 2.187 118 N HA 0.263 4.997 4.740 -0.010 0.000 0.212 118 N C 1.354 176.736 175.510 -0.213 0.000 1.152 118 N CA 0.715 53.713 53.050 -0.086 0.000 0.872 118 N CB 0.170 38.581 38.487 -0.127 0.000 1.025 118 N HN 0.377 nan 8.380 nan 0.000 0.514 119 A N 1.311 124.113 122.820 -0.030 0.000 2.024 119 A HA -0.147 4.167 4.320 -0.010 0.000 0.220 119 A C 1.863 179.420 177.584 -0.046 0.000 1.164 119 A CA 1.023 53.039 52.037 -0.034 0.000 0.643 119 A CB -0.976 18.043 19.000 0.032 0.000 0.806 119 A HN 0.644 nan 8.150 nan 0.000 0.451 120 W N 0.971 122.268 121.300 -0.005 0.000 2.421 120 W HA -0.096 4.557 4.660 -0.012 0.000 0.270 120 W C 0.570 177.085 176.519 -0.007 0.000 1.233 120 W CA 1.156 58.496 57.345 -0.007 0.000 1.226 120 W CB -0.461 28.995 29.460 -0.007 0.000 1.121 120 W HN 0.503 nan 8.180 nan 0.000 0.579 121 K N 1.047 120.935 120.400 -0.852 0.000 2.726 121 K HA 0.254 4.568 4.320 -0.010 0.000 0.209 121 K C 1.133 177.495 176.600 -0.396 0.000 1.082 121 K CA 0.491 56.333 56.287 -0.741 0.000 1.081 121 K CB 0.051 31.733 32.500 -1.363 0.000 0.830 121 K HN -0.040 nan 8.250 nan 0.000 0.470 122 S N -0.553 114.998 115.700 -0.248 0.000 2.527 122 S HA 0.016 4.480 4.470 -0.010 0.000 0.222 122 S C 0.409 174.953 174.600 -0.093 0.000 0.985 122 S CA -0.105 58.002 58.200 -0.153 0.000 0.921 122 S CB -0.083 63.053 63.200 -0.105 0.000 0.772 122 S HN 0.181 nan 8.310 nan 0.000 0.529 123 T N 2.455 116.963 114.554 -0.077 0.000 2.840 123 T HA 0.566 4.910 4.350 -0.010 0.000 0.287 123 T C -0.652 174.032 174.700 -0.026 0.000 0.991 123 T CA -0.587 61.490 62.100 -0.038 0.000 0.964 123 T CB 1.492 70.343 68.868 -0.028 0.000 0.954 123 T HN 0.181 nan 8.240 nan 0.000 0.438 124 L N 2.844 124.075 121.223 0.013 0.000 2.357 124 L HA 0.782 5.116 4.340 -0.010 0.000 0.273 124 L C -0.124 176.746 176.870 -0.001 0.000 1.080 124 L CA -0.922 53.943 54.840 0.041 0.000 0.803 124 L CB 1.511 43.666 42.059 0.161 0.000 1.174 124 L HN 0.329 nan 8.230 nan 0.000 0.443 125 V N 1.629 121.430 119.914 -0.188 0.000 2.735 125 V HA 0.976 5.090 4.120 -0.010 0.000 0.310 125 V C -0.190 175.357 176.094 -0.912 0.000 1.061 125 V CA 0.100 62.135 62.300 -0.443 0.000 0.913 125 V CB 1.796 33.458 31.823 -0.268 0.000 1.005 125 V HN 0.855 nan 8.190 nan 0.000 0.428 126 G N 3.878 111.701 108.800 -1.629 0.000 2.606 126 G HA2 0.703 4.658 3.960 -0.010 0.000 0.300 126 G HA3 0.703 4.658 3.960 -0.010 0.000 0.300 126 G C -1.685 172.360 174.900 -1.425 0.000 1.360 126 G CA -0.268 43.730 45.100 -1.836 0.000 0.783 126 G HN 1.470 nan 8.290 nan 0.000 0.484 127 H N -1.648 116.980 119.070 -0.737 0.000 2.851 127 H HA 0.835 5.389 4.556 -0.004 0.000 0.372 127 H C -1.908 173.552 175.328 0.219 0.000 1.158 127 H CA -0.949 54.981 56.048 -0.196 0.000 1.159 127 H CB 2.921 32.617 29.762 -0.110 0.000 1.757 127 H HN 0.350 nan 8.280 nan 0.000 0.546 128 D N 1.099 121.760 120.400 0.435 0.000 2.934 128 D HA 0.343 4.977 4.640 -0.010 0.000 0.230 128 D C -0.963 175.454 176.300 0.195 0.000 1.204 128 D CA -0.421 53.779 54.000 0.333 0.000 0.873 128 D CB 2.742 43.873 40.800 0.552 0.000 1.645 128 D HN 0.683 nan 8.370 nan 0.000 0.502 129 T N 2.276 116.830 114.554 -0.000 0.000 2.812 129 T HA 0.513 4.858 4.350 -0.010 0.000 0.282 129 T C -0.448 174.196 174.700 -0.094 0.000 0.990 129 T CA -0.441 61.702 62.100 0.072 0.000 0.960 129 T CB 0.362 69.313 68.868 0.138 0.000 0.948 129 T HN 0.063 nan 8.240 nan 0.000 0.438 130 F N 2.175 122.312 119.950 0.312 0.000 2.450 130 F HA 0.673 5.193 4.527 -0.011 0.000 0.332 130 F C 1.063 177.161 175.800 0.497 0.000 1.093 130 F CA -0.781 57.453 58.000 0.391 0.000 1.003 130 F CB 1.825 41.055 39.000 0.383 0.000 1.151 130 F HN 0.510 nan 8.300 nan 0.000 0.474 131 T N -1.626 113.350 114.554 0.703 0.000 2.903 131 T HA 0.357 4.701 4.350 -0.010 0.000 0.299 131 T C 0.239 175.182 174.700 0.404 0.000 1.093 131 T CA -1.120 61.328 62.100 0.580 0.000 1.002 131 T CB 2.028 71.087 68.868 0.318 0.000 1.127 131 T HN 0.544 nan 8.240 nan 0.000 0.488 132 K N 0.533 120.937 120.400 0.005 0.000 2.555 132 K HA 0.160 4.474 4.320 -0.010 0.000 0.193 132 K C 0.200 176.840 176.600 0.067 0.000 1.032 132 K CA 0.283 56.432 56.287 -0.231 0.000 1.004 132 K CB -0.045 32.155 32.500 -0.500 0.000 0.804 132 K HN 0.419 nan 8.250 nan 0.000 0.496 133 V N 1.361 121.344 119.914 0.115 0.000 2.581 133 V HA 0.175 4.289 4.120 -0.010 0.000 0.303 133 V C -0.141 175.897 176.094 -0.094 0.000 1.041 133 V CA -1.086 61.214 62.300 -0.000 0.000 0.907 133 V CB 1.946 33.757 31.823 -0.020 0.000 0.994 133 V HN -0.015 nan 8.190 nan 0.000 0.442 134 K N 5.776 125.904 120.400 -0.455 0.000 2.316 134 K HA 0.393 4.708 4.320 -0.010 0.000 0.289 134 K C -1.838 174.617 176.600 -0.241 0.000 1.070 134 K CA -1.080 54.833 56.287 -0.624 0.000 0.928 134 K CB 0.681 32.595 32.500 -0.976 0.000 1.039 134 K HN 0.579 nan 8.250 nan 0.000 0.480 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 135 P CB 0.000 31.704 31.700 0.008 0.000 0.726