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 1b3s_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DAYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.062 0.000 0.831 2 Q N 0.553 120.309 119.800 -0.073 0.000 2.295 2 Q HA 0.533 4.871 4.340 -0.004 0.000 0.259 2 Q C -0.893 175.036 176.000 -0.117 0.000 0.976 2 Q CA -0.278 55.474 55.803 -0.085 0.000 0.923 2 Q CB 1.559 30.248 28.738 -0.080 0.000 1.185 2 Q HN 0.459 nan 8.270 nan 0.000 0.410 3 V N 4.799 124.641 119.914 -0.119 0.000 2.686 3 V HA 0.472 4.590 4.120 -0.004 0.000 0.306 3 V C -0.601 175.409 176.094 -0.140 0.000 1.065 3 V CA -0.591 61.617 62.300 -0.154 0.000 0.894 3 V CB 2.017 33.754 31.823 -0.143 0.000 1.004 3 V HN 0.678 nan 8.190 nan 0.000 0.424 4 I N 5.286 125.752 120.570 -0.173 0.000 2.493 4 I HA 0.394 4.562 4.170 -0.004 0.000 0.279 4 I C -0.061 176.002 176.117 -0.090 0.000 1.045 4 I CA -0.201 61.027 61.300 -0.119 0.000 1.106 4 I CB 1.643 39.555 38.000 -0.146 0.000 1.216 4 I HN 0.784 nan 8.210 nan 0.000 0.459 5 N N 3.125 121.782 118.700 -0.071 0.000 2.241 5 N HA 0.051 4.789 4.740 -0.004 0.000 0.238 5 N C 0.007 175.483 175.510 -0.056 0.000 1.244 5 N CA -0.339 52.688 53.050 -0.039 0.000 0.880 5 N CB 0.360 38.784 38.487 -0.105 0.000 1.179 5 N HN 0.479 nan 8.380 nan 0.000 0.513 6 T N -3.435 111.093 114.554 -0.044 0.000 2.944 6 T HA 0.433 4.781 4.350 -0.004 0.000 0.284 6 T C 0.934 175.607 174.700 -0.044 0.000 1.010 6 T CA -0.621 61.425 62.100 -0.090 0.000 1.025 6 T CB 0.582 69.444 68.868 -0.009 0.000 1.079 6 T HN -0.149 nan 8.240 nan 0.000 0.516 7 F N 0.900 120.891 119.950 0.069 0.000 2.043 7 F HA -0.079 4.447 4.527 -0.002 0.000 0.297 7 F C 2.438 178.280 175.800 0.070 0.000 1.121 7 F CA 1.769 59.811 58.000 0.069 0.000 1.199 7 F CB -0.771 38.262 39.000 0.055 0.000 0.968 7 F HN 0.591 nan 8.300 nan 0.000 0.478 8 D N -0.199 120.355 120.400 0.255 0.000 2.104 8 D HA -0.133 4.505 4.640 -0.004 0.000 0.194 8 D C 2.522 178.906 176.300 0.140 0.000 0.994 8 D CA 1.580 55.678 54.000 0.163 0.000 0.830 8 D CB -1.024 39.849 40.800 0.122 0.000 0.959 8 D HN 0.340 nan 8.370 nan 0.000 0.452 9 G N 0.805 109.678 108.800 0.122 0.000 2.491 9 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.218 9 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.218 9 G C 1.862 176.854 174.900 0.154 0.000 1.180 9 G CA 1.195 46.366 45.100 0.119 0.000 0.774 9 G HN 0.267 nan 8.290 nan 0.000 0.562 10 V N 1.357 121.353 119.914 0.136 0.000 2.548 10 V HA 0.002 4.120 4.120 -0.004 0.000 0.249 10 V C 3.247 179.430 176.094 0.149 0.000 1.055 10 V CA 1.722 64.104 62.300 0.135 0.000 1.065 10 V CB -0.681 31.198 31.823 0.094 0.000 0.681 10 V HN 0.493 nan 8.190 nan 0.000 0.462 11 A N 0.204 123.123 122.820 0.165 0.000 1.877 11 A HA -0.234 4.084 4.320 -0.004 0.000 0.216 11 A C 2.009 179.668 177.584 0.124 0.000 1.186 11 A CA 2.011 54.141 52.037 0.155 0.000 0.620 11 A CB -0.622 18.476 19.000 0.162 0.000 0.822 11 A HN 0.500 nan 8.150 nan 0.000 0.443 12 D N -1.605 118.870 120.400 0.126 0.000 2.104 12 D HA -0.167 4.471 4.640 -0.004 0.000 0.194 12 D C 1.720 178.073 176.300 0.089 0.000 0.994 12 D CA 1.549 55.601 54.000 0.087 0.000 0.830 12 D CB -0.506 40.353 40.800 0.098 0.000 0.959 12 D HN 0.569 nan 8.370 nan 0.000 0.452 13 Y N 1.021 121.363 120.300 0.070 0.000 2.145 13 Y HA -0.155 4.394 4.550 -0.002 0.000 0.286 13 Y C 2.337 178.269 175.900 0.054 0.000 1.145 13 Y CA 1.230 59.420 58.100 0.151 0.000 1.148 13 Y CB -0.303 38.250 38.460 0.154 0.000 0.981 13 Y HN -0.073 nan 8.280 nan 0.000 0.507 14 L N -0.344 120.973 121.223 0.156 0.000 2.046 14 L HA -0.293 4.045 4.340 -0.004 0.000 0.208 14 L C 2.412 179.170 176.870 -0.188 0.000 1.077 14 L CA 1.726 56.560 54.840 -0.011 0.000 0.747 14 L CB -0.460 41.602 42.059 0.005 0.000 0.896 14 L HN 0.307 nan 8.230 nan 0.000 0.432 15 Q N -1.486 118.254 119.800 -0.100 0.000 2.269 15 Q HA -0.088 4.250 4.340 -0.004 0.000 0.201 15 Q C 2.036 177.881 176.000 -0.257 0.000 0.946 15 Q CA 1.410 57.127 55.803 -0.142 0.000 0.877 15 Q CB 0.201 28.924 28.738 -0.024 0.000 0.963 15 Q HN 0.500 nan 8.270 nan 0.000 0.472 16 T N -0.254 114.084 114.554 -0.360 0.000 2.781 16 T HA -0.072 4.276 4.350 -0.004 0.000 0.252 16 T C 0.887 175.067 174.700 -0.867 0.000 1.039 16 T CA 1.020 62.723 62.100 -0.663 0.000 1.147 16 T CB -0.176 68.202 68.868 -0.816 0.000 0.865 16 T HN 0.266 nan 8.240 nan 0.000 0.423 17 Y N 0.214 120.229 120.300 -0.476 0.000 2.468 17 Y HA 0.337 4.885 4.550 -0.003 0.000 0.268 17 Y C 0.691 176.395 175.900 -0.327 0.000 1.177 17 Y CA -0.623 57.191 58.100 -0.476 0.000 1.265 17 Y CB -0.883 37.158 38.460 -0.698 0.000 1.103 17 Y HN 0.433 nan 8.280 nan 0.000 0.522 18 H N 0.868 119.629 119.070 -0.516 0.000 2.690 18 H HA -0.216 4.338 4.556 -0.004 0.000 0.309 18 H C 0.191 175.371 175.328 -0.248 0.000 1.138 18 H CA 0.942 56.507 56.048 -0.804 0.000 1.142 18 H CB -0.843 28.526 29.762 -0.655 0.000 1.410 18 H HN 0.468 nan 8.280 nan 0.000 0.409 19 K N -0.562 119.868 120.400 0.050 0.000 2.615 19 K HA 0.433 4.750 4.320 -0.004 0.000 0.291 19 K C -1.308 175.422 176.600 0.217 0.000 1.017 19 K CA -0.970 55.436 56.287 0.199 0.000 0.882 19 K CB 1.419 34.045 32.500 0.211 0.000 1.522 19 K HN 0.027 nan 8.250 nan 0.000 0.412 20 L N 1.886 123.197 121.223 0.147 0.000 2.375 20 L HA 0.395 4.732 4.340 -0.004 0.000 0.271 20 L C -1.960 174.980 176.870 0.116 0.000 1.107 20 L CA -2.079 52.798 54.840 0.061 0.000 0.806 20 L CB 0.956 42.982 42.059 -0.055 0.000 1.146 20 L HN 0.571 nan 8.230 nan 0.000 0.447 21 P HA -0.051 nan 4.420 nan 0.000 0.269 21 P C -0.447 176.813 177.300 -0.067 0.000 1.211 21 P CA -0.047 62.780 63.100 -0.455 0.000 0.781 21 P CB 0.504 31.902 31.700 -0.503 0.000 0.877 22 D N 0.001 120.336 120.400 -0.109 0.000 2.392 22 D HA -0.093 4.545 4.640 -0.004 0.000 0.228 22 D C 1.210 177.468 176.300 -0.071 0.000 1.003 22 D CA 0.677 54.654 54.000 -0.039 0.000 0.917 22 D CB -0.557 40.217 40.800 -0.043 0.000 0.890 22 D HN 0.464 nan 8.370 nan 0.000 0.532 23 N N -0.149 118.456 118.700 -0.159 0.000 2.313 23 N HA -0.112 4.626 4.740 -0.004 0.000 0.207 23 N C -0.587 174.687 175.510 -0.393 0.000 1.141 23 N CA -0.127 52.763 53.050 -0.267 0.000 0.830 23 N CB 0.031 38.316 38.487 -0.337 0.000 1.008 23 N HN 0.083 nan 8.380 nan 0.000 0.481 24 Y N 1.597 121.855 120.300 -0.071 0.000 2.352 24 Y HA 0.513 5.062 4.550 -0.001 0.000 0.339 24 Y C 0.402 176.275 175.900 -0.045 0.000 0.992 24 Y CA -1.139 56.926 58.100 -0.058 0.000 1.100 24 Y CB 1.420 39.862 38.460 -0.030 0.000 1.192 24 Y HN 0.014 nan 8.280 nan 0.000 0.458 25 I N -0.094 120.524 120.570 0.081 0.000 2.647 25 I HA 0.663 4.831 4.170 -0.004 0.000 0.295 25 I C 0.070 176.199 176.117 0.020 0.000 1.078 25 I CA -1.080 60.239 61.300 0.033 0.000 1.048 25 I CB 2.086 40.071 38.000 -0.025 0.000 1.239 25 I HN 0.563 nan 8.210 nan 0.000 0.421 26 T N 1.259 115.840 114.554 0.046 0.000 2.734 26 T HA 0.235 4.583 4.350 -0.004 0.000 0.314 26 T C 0.833 175.555 174.700 0.038 0.000 1.057 26 T CA -0.170 61.962 62.100 0.054 0.000 1.047 26 T CB 0.894 69.806 68.868 0.074 0.000 0.991 26 T HN 0.819 nan 8.240 nan 0.000 0.540 27 K N 0.483 120.935 120.400 0.088 0.000 2.097 27 K HA -0.099 4.218 4.320 -0.004 0.000 0.206 27 K C 2.761 179.498 176.600 0.228 0.000 1.049 27 K CA 1.578 57.985 56.287 0.200 0.000 0.933 27 K CB -0.310 32.368 32.500 0.298 0.000 0.717 27 K HN 0.753 nan 8.250 nan 0.000 0.442 28 S N 0.777 116.566 115.700 0.147 0.000 2.436 28 S HA -0.083 4.385 4.470 -0.004 0.000 0.228 28 S C 1.744 176.407 174.600 0.106 0.000 1.014 28 S CA 0.717 58.991 58.200 0.124 0.000 0.950 28 S CB -0.031 63.222 63.200 0.089 0.000 0.784 28 S HN 0.250 nan 8.310 nan 0.000 0.504 29 E N 1.480 121.732 120.200 0.086 0.000 2.072 29 E HA 0.017 4.365 4.350 -0.004 0.000 0.191 29 E C 2.425 179.067 176.600 0.070 0.000 0.985 29 E CA 1.057 57.496 56.400 0.064 0.000 0.801 29 E CB -0.373 29.353 29.700 0.044 0.000 0.750 29 E HN 0.723 nan 8.360 nan 0.000 0.452 30 A N 0.902 123.767 122.820 0.075 0.000 1.930 30 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 30 A C 2.034 179.780 177.584 0.271 0.000 1.175 30 A CA 1.279 53.374 52.037 0.096 0.000 0.627 30 A CB -0.317 18.619 19.000 -0.107 0.000 0.815 30 A HN 0.127 nan 8.150 nan 0.000 0.443 31 Q N -0.672 119.305 119.800 0.296 0.000 2.079 31 Q HA -0.024 4.313 4.340 -0.004 0.000 0.200 31 Q C 2.335 178.416 176.000 0.136 0.000 0.974 31 Q CA 1.471 57.413 55.803 0.232 0.000 0.840 31 Q CB -0.375 28.465 28.738 0.171 0.000 0.898 31 Q HN 0.669 nan 8.270 nan 0.000 0.430 32 A N 0.232 123.117 122.820 0.108 0.000 1.978 32 A HA -0.147 4.171 4.320 -0.004 0.000 0.220 32 A C 1.838 179.463 177.584 0.069 0.000 1.170 32 A CA 1.053 53.134 52.037 0.073 0.000 0.636 32 A CB -0.478 18.558 19.000 0.060 0.000 0.810 32 A HN 0.358 nan 8.150 nan 0.000 0.448 33 L N -1.791 119.481 121.223 0.083 0.000 2.554 33 L HA 0.171 4.509 4.340 -0.004 0.000 0.226 33 L C 1.559 178.481 176.870 0.087 0.000 1.137 33 L CA 0.644 55.526 54.840 0.072 0.000 0.863 33 L CB 0.037 42.133 42.059 0.061 0.000 0.985 33 L HN 0.608 nan 8.230 nan 0.000 0.451 34 G N -1.344 107.523 108.800 0.113 0.000 2.143 34 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.175 34 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.175 34 G C -0.334 174.660 174.900 0.156 0.000 1.004 34 G CA -0.468 44.693 45.100 0.102 0.000 0.671 34 G HN 0.241 nan 8.290 nan 0.000 0.512 35 W N 1.540 122.838 121.300 -0.003 0.000 2.303 35 W HA 0.546 5.200 4.660 -0.010 0.000 0.318 35 W C -0.230 176.287 176.519 -0.003 0.000 1.362 35 W CA -0.628 56.712 57.345 -0.009 0.000 1.234 35 W CB 0.996 30.448 29.460 -0.013 0.000 1.248 35 W HN 0.303 nan 8.180 nan 0.000 0.546 36 V N 9.340 129.043 119.914 -0.351 0.000 2.325 36 V HA 0.291 4.408 4.120 -0.004 0.000 0.280 36 V C 1.126 176.812 176.094 -0.681 0.000 1.016 36 V CA -0.164 61.856 62.300 -0.468 0.000 0.818 36 V CB 0.251 31.955 31.823 -0.199 0.000 1.019 36 V HN 0.881 nan 8.190 nan 0.000 0.434 37 A N 4.016 126.187 122.820 -1.081 0.000 1.971 37 A HA -0.209 4.109 4.320 -0.004 0.000 0.222 37 A C 2.220 179.721 177.584 -0.138 0.000 1.182 37 A CA 2.690 54.279 52.037 -0.747 0.000 0.649 37 A CB -0.378 18.216 19.000 -0.676 0.000 0.818 37 A HN 1.044 nan 8.150 nan 0.000 0.458 38 S N -1.115 114.547 115.700 -0.063 0.000 2.562 38 S HA 0.059 4.527 4.470 -0.004 0.000 0.221 38 S C 1.412 176.153 174.600 0.234 0.000 0.975 38 S CA 0.926 59.222 58.200 0.161 0.000 0.918 38 S CB -0.045 63.194 63.200 0.066 0.000 0.772 38 S HN 0.643 nan 8.310 nan 0.000 0.531 39 K N 0.944 121.366 120.400 0.036 0.000 2.400 39 K HA 0.268 4.586 4.320 -0.004 0.000 0.194 39 K C 1.112 177.587 176.600 -0.208 0.000 1.033 39 K CA 0.348 56.639 56.287 0.006 0.000 1.021 39 K CB -0.212 32.274 32.500 -0.024 0.000 0.808 39 K HN 0.453 nan 8.250 nan 0.000 0.505 40 G N 3.396 111.944 108.800 -0.420 0.000 2.295 40 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.287 40 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.287 40 G C -0.049 174.692 174.900 -0.265 0.000 1.055 40 G CA 0.594 45.206 45.100 -0.814 0.000 0.922 40 G HN 0.498 nan 8.290 nan 0.000 0.503 41 N N -0.424 118.281 118.700 0.009 0.000 2.321 41 N HA 0.235 4.973 4.740 -0.004 0.000 0.242 41 N C 1.563 177.201 175.510 0.213 0.000 1.141 41 N CA -0.063 53.038 53.050 0.086 0.000 0.864 41 N CB 0.288 38.812 38.487 0.061 0.000 1.100 41 N HN 0.356 nan 8.380 nan 0.000 0.510 42 L N 1.075 122.448 121.223 0.250 0.000 2.012 42 L HA 0.028 4.365 4.340 -0.004 0.000 0.210 42 L C 2.235 179.119 176.870 0.024 0.000 1.073 42 L CA 1.969 56.820 54.840 0.018 0.000 0.748 42 L CB -0.995 40.881 42.059 -0.304 0.000 0.891 42 L HN 0.312 nan 8.230 nan 0.000 0.431 43 A N -1.093 121.765 122.820 0.063 0.000 2.019 43 A HA -0.203 4.115 4.320 -0.004 0.000 0.219 43 A C 1.883 179.471 177.584 0.007 0.000 1.164 43 A CA 1.814 53.864 52.037 0.021 0.000 0.644 43 A CB -0.707 18.285 19.000 -0.012 0.000 0.805 43 A HN 0.563 nan 8.150 nan 0.000 0.449 44 D N -0.651 119.763 120.400 0.023 0.000 2.234 44 D HA -0.053 4.585 4.640 -0.004 0.000 0.205 44 D C 1.892 178.208 176.300 0.027 0.000 0.962 44 D CA 1.668 55.681 54.000 0.021 0.000 0.855 44 D CB -0.014 40.802 40.800 0.027 0.000 0.951 44 D HN 0.521 nan 8.370 nan 0.000 0.500 45 V N -3.044 116.895 119.914 0.041 0.000 3.661 45 V HA 0.618 4.735 4.120 -0.004 0.000 0.271 45 V C 0.739 176.842 176.094 0.015 0.000 1.315 45 V CA 0.316 62.642 62.300 0.042 0.000 1.072 45 V CB 0.251 32.128 31.823 0.089 0.000 0.830 45 V HN 0.036 nan 8.190 nan 0.000 0.443 46 A N 1.424 124.237 122.820 -0.011 0.000 3.422 46 A HA 0.665 4.983 4.320 -0.004 0.000 0.271 46 A C -3.038 174.518 177.584 -0.046 0.000 1.104 46 A CA -0.925 51.088 52.037 -0.040 0.000 0.899 46 A CB 0.154 19.106 19.000 -0.080 0.000 1.309 46 A HN 0.321 nan 8.150 nan 0.000 0.580 47 P HA 0.290 nan 4.420 nan 0.000 0.267 47 P C 1.155 178.421 177.300 -0.056 0.000 1.205 47 P CA 2.003 65.080 63.100 -0.039 0.000 0.765 47 P CB 0.885 32.566 31.700 -0.032 0.000 0.828 48 G N 1.716 110.478 108.800 -0.065 0.000 2.189 48 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.267 48 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.267 48 G C 0.187 175.018 174.900 -0.115 0.000 0.975 48 G CA 0.076 45.122 45.100 -0.089 0.000 0.644 48 G HN 0.541 nan 8.290 nan 0.000 0.537 49 K N 0.253 120.593 120.400 -0.100 0.000 2.095 49 K HA 0.758 5.075 4.320 -0.004 0.000 0.252 49 K C -0.195 176.320 176.600 -0.142 0.000 0.977 49 K CA -0.389 55.807 56.287 -0.152 0.000 0.900 49 K CB 1.763 34.181 32.500 -0.137 0.000 1.060 49 K HN 0.119 nan 8.250 nan 0.000 0.449 50 S N 0.885 116.432 115.700 -0.254 0.000 2.548 50 S HA 0.443 4.911 4.470 -0.004 0.000 0.286 50 S C -0.224 174.265 174.600 -0.184 0.000 1.098 50 S CA -0.825 57.224 58.200 -0.252 0.000 0.930 50 S CB 1.105 64.146 63.200 -0.266 0.000 1.070 50 S HN 0.315 nan 8.310 nan 0.000 0.480 51 I N 2.731 123.119 120.570 -0.303 0.000 2.598 51 I HA 0.436 4.604 4.170 -0.004 0.000 0.284 51 I C 0.948 177.120 176.117 0.091 0.000 1.140 51 I CA 0.708 61.889 61.300 -0.197 0.000 1.420 51 I CB -0.582 37.233 38.000 -0.310 0.000 1.387 51 I HN 0.800 nan 8.210 nan 0.000 0.553 52 G N 2.888 111.775 108.800 0.144 0.000 2.596 52 G HA2 0.516 4.474 3.960 -0.004 0.000 0.296 52 G HA3 0.516 4.474 3.960 -0.004 0.000 0.296 52 G C -0.025 174.933 174.900 0.098 0.000 1.513 52 G CA 0.118 45.284 45.100 0.110 0.000 0.851 52 G HN 0.948 nan 8.290 nan 0.000 0.548 53 G N 0.271 109.140 108.800 0.116 0.000 2.231 53 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.206 53 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.206 53 G C -0.025 174.950 174.900 0.125 0.000 0.996 53 G CA 0.324 45.526 45.100 0.169 0.000 0.645 53 G HN 0.805 nan 8.290 nan 0.000 0.498 54 D N 0.627 121.090 120.400 0.104 0.000 2.357 54 D HA 0.384 5.021 4.640 -0.004 0.000 0.242 54 D C 1.273 177.620 176.300 0.078 0.000 1.153 54 D CA -0.076 53.978 54.000 0.091 0.000 0.918 54 D CB 0.901 41.764 40.800 0.105 0.000 1.181 54 D HN 0.319 nan 8.370 nan 0.000 0.435 55 I N 1.198 121.807 120.570 0.065 0.000 2.710 55 I HA -0.105 4.063 4.170 -0.004 0.000 0.286 55 I C 0.286 176.479 176.117 0.127 0.000 1.181 55 I CA 0.331 61.664 61.300 0.055 0.000 1.430 55 I CB 0.157 38.170 38.000 0.022 0.000 1.367 55 I HN 0.153 nan 8.210 nan 0.000 0.577 56 F N 5.596 125.527 119.950 -0.031 0.000 2.402 56 F HA 0.307 4.832 4.527 -0.003 0.000 0.355 56 F C 0.994 176.770 175.800 -0.041 0.000 1.123 56 F CA -0.409 57.567 58.000 -0.039 0.000 1.021 56 F CB 1.396 40.380 39.000 -0.028 0.000 1.160 56 F HN 0.380 nan 8.300 nan 0.000 0.451 57 S N 3.839 119.209 115.700 -0.551 0.000 2.603 57 S HA -0.080 4.388 4.470 -0.004 0.000 0.220 57 S C 0.434 174.604 174.600 -0.717 0.000 0.967 57 S CA 0.379 58.288 58.200 -0.486 0.000 0.920 57 S CB -0.796 62.212 63.200 -0.321 0.000 0.773 57 S HN 0.755 nan 8.310 nan 0.000 0.529 58 N N 1.748 119.568 118.700 -1.467 0.000 2.667 58 N HA -0.191 4.546 4.740 -0.004 0.000 0.263 58 N C 0.482 175.643 175.510 -0.581 0.000 1.038 58 N CA 0.256 52.647 53.050 -1.098 0.000 0.749 58 N CB -0.872 37.155 38.487 -0.766 0.000 0.892 58 N HN 0.458 nan 8.380 nan 0.000 0.546 59 R N 0.215 120.414 120.500 -0.502 0.000 2.235 59 R HA 0.012 4.350 4.340 -0.004 0.000 0.213 59 R C 0.764 176.961 176.300 -0.170 0.000 1.059 59 R CA 0.910 56.844 56.100 -0.277 0.000 0.997 59 R CB 0.171 30.333 30.300 -0.229 0.000 0.884 59 R HN 0.402 nan 8.270 nan 0.000 0.462 60 E N -0.596 119.520 120.200 -0.140 0.000 2.481 60 E HA 0.094 4.442 4.350 -0.004 0.000 0.198 60 E C 0.910 177.455 176.600 -0.092 0.000 1.027 60 E CA 0.478 56.838 56.400 -0.066 0.000 0.900 60 E CB 1.171 30.883 29.700 0.020 0.000 0.993 60 E HN 0.442 nan 8.360 nan 0.000 0.482 61 G N 2.604 111.302 108.800 -0.169 0.000 2.148 61 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.254 61 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.254 61 G C 1.058 175.843 174.900 -0.193 0.000 0.981 61 G CA 0.766 45.760 45.100 -0.176 0.000 0.670 61 G HN 0.217 nan 8.290 nan 0.000 0.528 62 K N -0.597 119.671 120.400 -0.220 0.000 2.147 62 K HA 0.075 4.393 4.320 -0.004 0.000 0.205 62 K C 1.457 177.784 176.600 -0.455 0.000 1.049 62 K CA 0.697 56.850 56.287 -0.223 0.000 0.936 62 K CB 0.006 32.486 32.500 -0.034 0.000 0.722 62 K HN 0.494 nan 8.250 nan 0.000 0.446 63 L N 3.225 124.004 121.223 -0.741 0.000 2.375 63 L HA 0.196 4.534 4.340 -0.004 0.000 0.271 63 L C -2.113 174.506 176.870 -0.420 0.000 1.107 63 L CA -2.290 51.977 54.840 -0.954 0.000 0.806 63 L CB 0.386 41.373 42.059 -1.788 0.000 1.146 63 L HN -0.086 nan 8.230 nan 0.000 0.447 64 P HA 0.024 nan 4.420 nan 0.000 0.264 64 P C -0.044 177.374 177.300 0.196 0.000 1.229 64 P CA 0.032 63.170 63.100 0.063 0.000 0.780 64 P CB 0.481 32.272 31.700 0.152 0.000 0.808 65 G N 3.088 111.946 108.800 0.097 0.000 2.562 65 G HA2 0.495 4.453 3.960 -0.004 0.000 0.275 65 G HA3 0.495 4.453 3.960 -0.004 0.000 0.275 65 G C -0.708 174.228 174.900 0.060 0.000 1.196 65 G CA -0.351 44.815 45.100 0.110 0.000 0.908 65 G HN 0.612 nan 8.290 nan 0.000 0.524 66 K N -0.523 119.891 120.400 0.023 0.000 2.622 66 K HA 0.212 4.530 4.320 -0.004 0.000 0.263 66 K C -0.652 175.927 176.600 -0.035 0.000 0.947 66 K CA -0.574 55.706 56.287 -0.011 0.000 0.885 66 K CB 1.364 33.850 32.500 -0.024 0.000 1.362 66 K HN 0.664 nan 8.250 nan 0.000 0.413 67 S N 1.787 117.468 115.700 -0.032 0.000 2.596 67 S HA 0.268 4.736 4.470 -0.004 0.000 0.298 67 S C 1.082 175.649 174.600 -0.055 0.000 1.255 67 S CA 2.151 60.328 58.200 -0.038 0.000 1.083 67 S CB -0.379 62.803 63.200 -0.029 0.000 0.837 67 S HN 1.097 nan 8.310 nan 0.000 0.499 68 G N 3.953 112.714 108.800 -0.065 0.000 2.143 68 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.249 68 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.249 68 G C -0.001 174.821 174.900 -0.131 0.000 0.981 68 G CA 0.406 45.456 45.100 -0.084 0.000 0.665 68 G HN 0.898 nan 8.290 nan 0.000 0.528 69 R N 0.770 121.180 120.500 -0.151 0.000 2.437 69 R HA 0.629 4.967 4.340 -0.004 0.000 0.310 69 R C 0.123 176.259 176.300 -0.273 0.000 0.955 69 R CA 0.250 56.195 56.100 -0.258 0.000 0.851 69 R CB 1.063 31.191 30.300 -0.288 0.000 1.161 69 R HN 0.266 nan 8.270 nan 0.000 0.446 70 T N 0.259 114.593 114.554 -0.367 0.000 2.932 70 T HA 0.573 4.920 4.350 -0.004 0.000 0.289 70 T C -0.782 173.640 174.700 -0.464 0.000 1.039 70 T CA -0.745 61.186 62.100 -0.282 0.000 1.024 70 T CB 1.264 70.024 68.868 -0.181 0.000 1.090 70 T HN 0.545 nan 8.240 nan 0.000 0.496 71 W N 0.003 121.201 121.300 -0.170 0.000 2.844 71 W HA 0.745 5.403 4.660 -0.004 0.000 0.340 71 W C 0.340 176.739 176.519 -0.199 0.000 1.093 71 W CA -0.968 56.278 57.345 -0.165 0.000 1.212 71 W CB 2.095 31.558 29.460 0.004 0.000 1.422 71 W HN 0.543 nan 8.180 nan 0.000 0.515 72 R N 0.972 121.368 120.500 -0.172 0.000 2.888 72 R HA 0.559 4.897 4.340 -0.004 0.000 0.264 72 R C -0.845 175.261 176.300 -0.323 0.000 1.045 72 R CA -1.066 54.805 56.100 -0.381 0.000 0.962 72 R CB 2.718 32.537 30.300 -0.802 0.000 1.210 72 R HN 0.654 nan 8.270 nan 0.000 0.479 73 E N 0.088 120.239 120.200 -0.082 0.000 2.433 73 E HA 0.830 5.178 4.350 -0.004 0.000 0.273 73 E C -1.744 174.947 176.600 0.151 0.000 0.950 73 E CA -1.240 55.185 56.400 0.041 0.000 0.796 73 E CB 2.228 31.910 29.700 -0.029 0.000 1.330 73 E HN 0.567 nan 8.360 nan 0.000 0.455 74 A N 1.285 124.181 122.820 0.126 0.000 2.589 74 A HA 0.484 4.802 4.320 -0.004 0.000 0.296 74 A C -1.792 175.833 177.584 0.068 0.000 1.062 74 A CA -0.975 51.073 52.037 0.018 0.000 0.686 74 A CB 1.418 20.238 19.000 -0.300 0.000 1.282 74 A HN 0.605 nan 8.150 nan 0.000 0.404 75 D N 1.375 121.855 120.400 0.132 0.000 2.350 75 D HA 0.492 5.130 4.640 -0.004 0.000 0.249 75 D C 0.012 176.405 176.300 0.156 0.000 1.119 75 D CA 0.376 54.446 54.000 0.116 0.000 0.886 75 D CB 0.789 41.611 40.800 0.038 0.000 1.195 75 D HN 0.328 nan 8.370 nan 0.000 0.437 76 I N 2.184 122.754 120.570 0.001 0.000 2.562 76 I HA 0.173 4.341 4.170 -0.004 0.000 0.301 76 I C 0.501 176.519 176.117 -0.165 0.000 1.003 76 I CA -0.555 60.633 61.300 -0.188 0.000 1.127 76 I CB 1.509 39.089 38.000 -0.699 0.000 1.304 76 I HN 0.349 nan 8.210 nan 0.000 0.446 77 N N 2.375 120.973 118.700 -0.170 0.000 2.753 77 N HA -0.294 4.444 4.740 -0.004 0.000 0.251 77 N C -0.530 174.971 175.510 -0.015 0.000 1.097 77 N CA 0.840 53.828 53.050 -0.104 0.000 0.786 77 N CB -1.806 36.615 38.487 -0.111 0.000 1.137 77 N HN 0.639 nan 8.380 nan 0.000 0.566 78 Y N 0.458 120.701 120.300 -0.095 0.000 2.308 78 Y HA 0.411 4.960 4.550 -0.002 0.000 0.329 78 Y C 1.521 177.361 175.900 -0.099 0.000 1.111 78 Y CA 0.627 58.681 58.100 -0.077 0.000 1.179 78 Y CB 1.020 39.441 38.460 -0.066 0.000 1.201 78 Y HN 0.024 nan 8.280 nan 0.000 0.483 79 T N 2.053 116.119 114.554 -0.813 0.000 3.125 79 T HA 0.187 4.534 4.350 -0.004 0.000 0.252 79 T C -0.516 173.673 174.700 -0.851 0.000 0.981 79 T CA 0.544 62.274 62.100 -0.618 0.000 1.069 79 T CB 0.025 68.686 68.868 -0.346 0.000 1.091 79 T HN 0.614 nan 8.240 nan 0.000 0.460 80 S N -0.685 114.373 115.700 -1.070 0.000 2.595 80 S HA 0.614 5.082 4.470 -0.004 0.000 0.270 80 S C -0.010 174.403 174.600 -0.312 0.000 1.145 80 S CA -0.011 57.859 58.200 -0.550 0.000 0.825 80 S CB 1.245 64.301 63.200 -0.240 0.000 1.107 80 S HN 1.222 nan 8.310 nan 0.000 0.461 81 G N 0.780 109.551 108.800 -0.047 0.000 2.527 81 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.227 81 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.227 81 G C -0.670 174.266 174.900 0.060 0.000 1.291 81 G CA -0.304 44.762 45.100 -0.056 0.000 0.904 81 G HN 1.278 nan 8.290 nan 0.000 0.577 82 F N 2.327 122.416 119.950 0.231 0.000 2.529 82 F HA 0.439 4.966 4.527 -0.001 0.000 0.365 82 F C 1.874 177.863 175.800 0.316 0.000 1.102 82 F CA 0.181 58.328 58.000 0.245 0.000 1.271 82 F CB 0.501 39.589 39.000 0.148 0.000 1.120 82 F HN 0.445 nan 8.300 nan 0.000 0.579 83 R N 2.158 122.919 120.500 0.434 0.000 2.734 83 R HA 0.066 4.404 4.340 -0.004 0.000 0.266 83 R C 0.171 176.632 176.300 0.268 0.000 1.044 83 R CA -0.292 55.985 56.100 0.294 0.000 1.128 83 R CB 0.206 30.599 30.300 0.156 0.000 1.010 83 R HN 0.727 nan 8.270 nan 0.000 0.461 84 N N -1.009 117.822 118.700 0.217 0.000 2.776 84 N HA 0.053 4.791 4.740 -0.004 0.000 0.319 84 N C 0.121 175.678 175.510 0.078 0.000 1.316 84 N CA -0.657 52.479 53.050 0.144 0.000 0.890 84 N CB 0.336 38.902 38.487 0.132 0.000 1.165 84 N HN 0.433 nan 8.380 nan 0.000 0.596 85 S N -2.585 113.137 115.700 0.036 0.000 2.572 85 S HA 0.184 4.652 4.470 -0.004 0.000 0.228 85 S C -0.795 173.766 174.600 -0.065 0.000 0.963 85 S CA -0.595 57.585 58.200 -0.033 0.000 0.939 85 S CB -0.640 62.539 63.200 -0.035 0.000 0.804 85 S HN 0.458 nan 8.310 nan 0.000 0.480 86 D N 2.696 123.099 120.400 0.006 0.000 2.274 86 D HA 0.457 5.094 4.640 -0.004 0.000 0.239 86 D C -0.065 176.262 176.300 0.044 0.000 1.104 86 D CA -0.186 53.858 54.000 0.074 0.000 0.840 86 D CB 1.013 41.864 40.800 0.085 0.000 1.100 86 D HN 0.188 nan 8.370 nan 0.000 0.477 87 R N 1.565 122.122 120.500 0.095 0.000 2.744 87 R HA 0.561 4.899 4.340 -0.004 0.000 0.279 87 R C -0.507 175.974 176.300 0.301 0.000 0.977 87 R CA -0.875 55.286 56.100 0.101 0.000 0.906 87 R CB 2.236 32.504 30.300 -0.053 0.000 1.197 87 R HN 0.454 nan 8.270 nan 0.000 0.463 88 I N 2.389 123.124 120.570 0.274 0.000 2.412 88 I HA 0.361 4.529 4.170 -0.004 0.000 0.296 88 I C -1.067 175.226 176.117 0.294 0.000 0.987 88 I CA -0.921 60.585 61.300 0.344 0.000 1.180 88 I CB 0.993 39.195 38.000 0.336 0.000 1.340 88 I HN 0.207 nan 8.210 nan 0.000 0.455 89 L N 8.444 129.863 121.223 0.328 0.000 2.333 89 L HA 0.474 4.811 4.340 -0.004 0.000 0.280 89 L C -1.024 176.190 176.870 0.572 0.000 1.004 89 L CA -0.682 54.322 54.840 0.273 0.000 0.820 89 L CB 0.995 43.066 42.059 0.021 0.000 1.247 89 L HN 0.581 nan 8.230 nan 0.000 0.416 90 Y N 0.166 120.720 120.300 0.423 0.000 2.492 90 Y HA 0.740 5.287 4.550 -0.004 0.000 0.346 90 Y C -0.012 175.925 175.900 0.061 0.000 0.997 90 Y CA -1.311 56.982 58.100 0.322 0.000 1.025 90 Y CB 1.400 40.012 38.460 0.254 0.000 1.263 90 Y HN 0.575 nan 8.280 nan 0.000 0.454 91 S N 0.681 116.174 115.700 -0.345 0.000 2.722 91 S HA 0.391 4.858 4.470 -0.004 0.000 0.292 91 S C 0.611 174.653 174.600 -0.929 0.000 1.135 91 S CA -0.111 57.517 58.200 -0.954 0.000 1.003 91 S CB 1.224 63.464 63.200 -1.601 0.000 1.067 91 S HN 0.856 nan 8.310 nan 0.000 0.546 92 S N 0.693 115.868 115.700 -0.875 0.000 2.419 92 S HA -0.107 4.361 4.470 -0.004 0.000 0.233 92 S C 0.885 174.865 174.600 -1.034 0.000 1.016 92 S CA 1.083 58.760 58.200 -0.871 0.000 0.974 92 S CB -0.720 62.173 63.200 -0.513 0.000 0.786 92 S HN 0.914 nan 8.310 nan 0.000 0.492 93 D N -0.596 119.340 120.400 -0.774 0.000 2.460 93 D HA 0.027 4.665 4.640 -0.004 0.000 0.229 93 D C -0.573 175.534 176.300 -0.322 0.000 1.170 93 D CA -0.644 53.064 54.000 -0.486 0.000 0.827 93 D CB -1.078 39.569 40.800 -0.256 0.000 0.973 93 D HN 0.583 nan 8.370 nan 0.000 0.496 94 W N 0.471 121.679 121.300 -0.152 0.000 5.271 94 W HA -0.242 4.415 4.660 -0.005 0.000 0.364 94 W C -0.224 176.296 176.519 0.002 0.000 1.342 94 W CA -0.386 56.914 57.345 -0.076 0.000 0.899 94 W CB -2.311 27.081 29.460 -0.113 0.000 2.450 94 W HN 0.120 nan 8.180 nan 0.000 1.508 95 L N 1.647 122.910 121.223 0.067 0.000 2.416 95 L HA 0.286 4.624 4.340 -0.004 0.000 0.272 95 L C 0.881 177.969 176.870 0.363 0.000 1.161 95 L CA -0.439 54.520 54.840 0.200 0.000 0.845 95 L CB 0.240 42.442 42.059 0.239 0.000 1.119 95 L HN -0.102 nan 8.230 nan 0.000 0.464 96 I N 3.491 124.256 120.570 0.326 0.000 2.436 96 I HA 0.374 4.541 4.170 -0.004 0.000 0.289 96 I C -0.582 175.685 176.117 0.250 0.000 1.010 96 I CA -0.502 61.014 61.300 0.361 0.000 1.098 96 I CB 1.342 39.492 38.000 0.252 0.000 1.266 96 I HN 0.394 nan 8.210 nan 0.000 0.434 97 Y N 4.727 125.198 120.300 0.286 0.000 2.570 97 Y HA 0.601 5.149 4.550 -0.004 0.000 0.345 97 Y C 0.128 176.136 175.900 0.181 0.000 1.014 97 Y CA -0.862 57.354 58.100 0.193 0.000 1.063 97 Y CB 2.285 40.821 38.460 0.128 0.000 1.272 97 Y HN 0.502 nan 8.280 nan 0.000 0.477 98 K N -0.774 119.785 120.400 0.264 0.000 2.480 98 K HA 0.857 5.175 4.320 -0.004 0.000 0.258 98 K C -1.507 175.121 176.600 0.047 0.000 0.990 98 K CA -0.918 55.439 56.287 0.116 0.000 0.857 98 K CB 2.481 34.812 32.500 -0.283 0.000 1.384 98 K HN 0.539 nan 8.250 nan 0.000 0.446 99 T N -0.150 114.371 114.554 -0.056 0.000 2.933 99 T HA 0.357 4.704 4.350 -0.004 0.000 0.305 99 T C -0.288 174.330 174.700 -0.136 0.000 1.092 99 T CA -0.336 61.620 62.100 -0.242 0.000 1.008 99 T CB 1.539 70.067 68.868 -0.566 0.000 1.102 99 T HN 0.788 nan 8.240 nan 0.000 0.469 100 T N -0.401 114.068 114.554 -0.141 0.000 3.043 100 T HA 0.244 4.591 4.350 -0.004 0.000 0.272 100 T C 0.131 174.779 174.700 -0.086 0.000 0.990 100 T CA -0.091 61.986 62.100 -0.039 0.000 0.897 100 T CB -0.047 68.821 68.868 0.001 0.000 1.111 100 T HN 0.618 nan 8.240 nan 0.000 0.529 101 D N 1.380 121.682 120.400 -0.163 0.000 2.891 101 D HA 0.498 5.135 4.640 -0.004 0.000 0.312 101 D C 0.681 176.876 176.300 -0.175 0.000 1.354 101 D CA -0.599 53.319 54.000 -0.137 0.000 0.838 101 D CB -0.121 40.611 40.800 -0.113 0.000 1.117 101 D HN 0.399 nan 8.370 nan 0.000 0.473 102 A N 0.800 123.473 122.820 -0.246 0.000 2.466 102 A HA -0.244 4.074 4.320 -0.004 0.000 0.295 102 A C 0.339 177.793 177.584 -0.217 0.000 1.465 102 A CA 0.742 52.611 52.037 -0.280 0.000 0.744 102 A CB -2.662 16.303 19.000 -0.058 0.000 1.098 102 A HN 0.599 nan 8.150 nan 0.000 0.402 103 Y N -3.550 116.611 120.300 -0.231 0.000 4.798 103 Y HA -0.400 4.147 4.550 -0.004 0.000 0.237 103 Y C 1.493 177.188 175.900 -0.341 0.000 1.017 103 Y CA 1.741 59.616 58.100 -0.374 0.000 2.010 103 Y CB -2.380 36.092 38.460 0.020 0.000 1.582 103 Y HN 0.742 nan 8.280 nan 0.000 0.621 104 Q N 0.217 119.916 119.800 -0.169 0.000 2.046 104 Q HA -0.024 4.313 4.340 -0.004 0.000 0.200 104 Q C 1.085 177.004 176.000 -0.135 0.000 0.975 104 Q CA 1.705 57.457 55.803 -0.084 0.000 0.836 104 Q CB 0.112 28.815 28.738 -0.057 0.000 0.896 104 Q HN 0.624 nan 8.270 nan 0.000 0.428 105 T N -2.063 112.327 114.554 -0.274 0.000 2.900 105 T HA 0.636 4.984 4.350 -0.004 0.000 0.295 105 T C -0.885 173.574 174.700 -0.402 0.000 1.044 105 T CA -0.834 61.151 62.100 -0.191 0.000 0.995 105 T CB 1.279 70.107 68.868 -0.068 0.000 1.072 105 T HN -0.034 nan 8.240 nan 0.000 0.473 106 F N 0.496 120.466 119.950 0.033 0.000 2.520 106 F HA 0.631 5.156 4.527 -0.004 0.000 0.322 106 F C 0.461 176.335 175.800 0.123 0.000 1.103 106 F CA -0.740 57.301 58.000 0.068 0.000 0.926 106 F CB 2.690 41.725 39.000 0.059 0.000 1.154 106 F HN 0.614 nan 8.300 nan 0.000 0.453 107 T N 2.352 117.064 114.554 0.262 0.000 2.807 107 T HA 0.257 4.604 4.350 -0.004 0.000 0.279 107 T C -0.488 174.220 174.700 0.014 0.000 0.993 107 T CA -1.003 61.170 62.100 0.122 0.000 0.970 107 T CB 1.546 70.400 68.868 -0.023 0.000 0.950 107 T HN 0.374 nan 8.240 nan 0.000 0.441 108 K N 3.021 123.292 120.400 -0.215 0.000 2.379 108 K HA 0.255 4.572 4.320 -0.004 0.000 0.284 108 K C 0.604 177.028 176.600 -0.293 0.000 1.044 108 K CA -0.103 55.786 56.287 -0.664 0.000 0.974 108 K CB 0.266 32.388 32.500 -0.632 0.000 0.962 108 K HN 0.713 nan 8.250 nan 0.000 0.474 109 I N 0.179 120.613 120.570 -0.227 0.000 4.240 109 I HA 0.292 4.460 4.170 -0.004 0.000 0.331 109 I C 0.225 176.315 176.117 -0.046 0.000 1.381 109 I CA -0.619 60.622 61.300 -0.099 0.000 1.136 109 I CB 0.401 38.364 38.000 -0.062 0.000 1.137 109 I HN 0.202 nan 8.210 nan 0.000 0.411 110 R N 0.000 120.472 120.500 -0.047 0.000 2.786 110 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 110 R CA 0.000 56.104 56.100 0.006 0.000 0.921 110 R CB 0.000 30.336 30.300 0.061 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535