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 2d45_1_C DATA FIRST_RESID 5 DATA SEQUENCE TYEISSAEWE VXNIIWXKKY ASANNIIEEI QXQKDWSPKT IRTLITRLYK DATA SEQUENCE KGFIDRKKDN KIFQYYSLVE ESDIKYKTSK NFINKVYKGG FNSLVLNFVE DATA SEQUENCE KEDLSQDEIE ELRNILN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.650 174.700 -0.084 0.000 1.109 5 T CA 0.000 62.032 62.100 -0.113 0.000 1.349 5 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 6 Y N 1.976 122.312 120.300 0.060 0.000 2.330 6 Y HA 0.547 5.098 4.550 0.002 0.000 0.336 6 Y C 0.953 176.963 175.900 0.185 0.000 1.036 6 Y CA -0.912 57.252 58.100 0.106 0.000 1.125 6 Y CB 1.111 39.642 38.460 0.118 0.000 1.194 6 Y HN 0.568 nan 8.280 nan 0.000 0.469 7 E N 2.601 122.977 120.200 0.295 0.000 2.243 7 E HA 0.461 4.813 4.350 0.002 0.000 0.260 7 E C -1.120 175.406 176.600 -0.123 0.000 0.985 7 E CA -1.195 55.282 56.400 0.129 0.000 0.858 7 E CB 2.675 32.434 29.700 0.098 0.000 1.210 7 E HN 0.514 nan 8.360 nan 0.000 0.411 8 I N 1.790 122.170 120.570 -0.316 0.000 2.328 8 I HA 0.126 4.298 4.170 0.002 0.000 0.287 8 I C -0.329 175.585 176.117 -0.339 0.000 1.012 8 I CA -0.264 60.640 61.300 -0.660 0.000 1.195 8 I CB 0.625 37.906 38.000 -1.200 0.000 1.350 8 I HN 0.464 nan 8.210 nan 0.000 0.464 9 S N 3.966 119.515 115.700 -0.250 0.000 2.565 9 S HA 0.131 4.602 4.470 0.002 0.000 0.274 9 S C 1.403 176.048 174.600 0.074 0.000 1.309 9 S CA -0.021 58.150 58.200 -0.048 0.000 1.043 9 S CB 1.582 64.741 63.200 -0.069 0.000 0.939 9 S HN 0.836 nan 8.310 nan 0.000 0.504 10 S N 3.193 119.044 115.700 0.252 0.000 2.432 10 S HA -0.319 4.152 4.470 0.002 0.000 0.243 10 S C 1.887 176.642 174.600 0.259 0.000 1.069 10 S CA 1.439 59.839 58.200 0.334 0.000 1.047 10 S CB -1.440 61.851 63.200 0.150 0.000 0.854 10 S HN 1.211 nan 8.310 nan 0.000 0.474 11 A N 1.939 124.812 122.820 0.089 0.000 1.840 11 A HA -0.032 4.290 4.320 0.002 0.000 0.214 11 A C 2.159 179.712 177.584 -0.052 0.000 1.198 11 A CA 1.332 53.354 52.037 -0.025 0.000 0.608 11 A CB -0.870 17.976 19.000 -0.257 0.000 0.839 11 A HN 0.601 nan 8.150 nan 0.000 0.443 12 E N -0.997 119.111 120.200 -0.153 0.000 2.136 12 E HA -0.309 4.042 4.350 0.002 0.000 0.202 12 E C 1.682 178.162 176.600 -0.200 0.000 1.019 12 E CA 1.740 57.988 56.400 -0.253 0.000 0.819 12 E CB -0.374 29.081 29.700 -0.409 0.000 0.739 12 E HN 0.814 nan 8.360 nan 0.000 0.458 13 W N 1.434 122.661 121.300 -0.123 0.000 2.313 13 W HA -0.217 4.444 4.660 0.001 0.000 0.293 13 W C 2.300 178.786 176.519 -0.056 0.000 1.216 13 W CA 0.842 58.134 57.345 -0.088 0.000 1.223 13 W CB -0.093 29.359 29.460 -0.013 0.000 1.138 13 W HN 0.067 nan 8.180 nan 0.000 0.535 14 E N -0.062 120.290 120.200 0.253 0.000 2.209 14 E HA -0.117 4.234 4.350 0.002 0.000 0.196 14 E C 1.151 177.813 176.600 0.103 0.000 0.993 14 E CA 0.693 57.221 56.400 0.213 0.000 0.819 14 E CB -0.712 29.190 29.700 0.336 0.000 0.745 14 E HN 0.061 nan 8.360 nan 0.000 0.477 18 I N 2.449 123.033 120.570 0.024 0.000 2.315 18 I HA -0.029 4.143 4.170 0.002 0.000 0.248 18 I C 2.388 178.531 176.117 0.044 0.000 1.117 18 I CA 0.926 62.255 61.300 0.049 0.000 1.404 18 I CB -0.998 37.026 38.000 0.040 0.000 1.071 18 I HN 0.148 nan 8.210 nan 0.000 0.419 19 I N -1.096 119.448 120.570 -0.043 0.000 2.133 19 I HA -0.196 3.975 4.170 0.002 0.000 0.238 19 I C 1.454 177.612 176.117 0.070 0.000 1.074 19 I CA 0.652 61.933 61.300 -0.031 0.000 1.342 19 I CB -0.350 37.538 38.000 -0.187 0.000 1.053 19 I HN 0.137 nan 8.210 nan 0.000 0.404 23 K N -0.237 120.304 120.400 0.234 0.000 9.851 23 K HA -0.285 4.036 4.320 0.002 0.000 0.510 23 K C 0.101 176.932 176.600 0.385 0.000 0.393 23 K CA 2.081 58.536 56.287 0.281 0.000 1.926 23 K CB -1.327 31.293 32.500 0.200 0.000 0.782 23 K HN 0.444 nan 8.250 nan 0.000 1.104 24 Y N 0.373 120.751 120.300 0.129 0.000 2.361 24 Y HA 0.508 5.060 4.550 0.002 0.000 0.332 24 Y C 0.192 176.151 175.900 0.099 0.000 1.101 24 Y CA -0.367 57.800 58.100 0.112 0.000 1.137 24 Y CB 1.973 40.468 38.460 0.058 0.000 1.207 24 Y HN 0.363 nan 8.280 nan 0.000 0.463 25 A N 2.273 125.129 122.820 0.060 0.000 2.589 25 A HA 0.541 4.862 4.320 0.002 0.000 0.296 25 A C -1.117 176.447 177.584 -0.033 0.000 1.062 25 A CA -0.635 51.433 52.037 0.051 0.000 0.686 25 A CB 1.266 20.326 19.000 0.101 0.000 1.282 25 A HN 0.640 nan 8.150 nan 0.000 0.404 26 S N 0.970 116.652 115.700 -0.030 0.000 2.651 26 S HA 0.698 5.169 4.470 0.002 0.000 0.291 26 S C 1.281 175.870 174.600 -0.019 0.000 1.141 26 S CA 0.219 58.365 58.200 -0.091 0.000 1.027 26 S CB 1.506 64.664 63.200 -0.070 0.000 1.043 26 S HN 2.187 nan 8.310 nan 0.000 0.530 27 A N 2.778 125.561 122.820 -0.060 0.000 1.848 27 A HA -0.197 4.125 4.320 0.002 0.000 0.217 27 A C 2.106 179.719 177.584 0.049 0.000 1.220 27 A CA 2.058 54.133 52.037 0.063 0.000 0.645 27 A CB -1.635 17.378 19.000 0.023 0.000 0.842 27 A HN 0.943 nan 8.150 nan 0.000 0.451 28 N N -0.163 118.544 118.700 0.012 0.000 2.120 28 N HA -0.181 4.561 4.740 0.002 0.000 0.188 28 N C 1.675 177.200 175.510 0.025 0.000 1.024 28 N CA 1.413 54.473 53.050 0.017 0.000 0.852 28 N CB -0.724 37.764 38.487 0.001 0.000 1.003 28 N HN 0.713 nan 8.380 nan 0.000 0.424 29 N N 0.840 119.551 118.700 0.018 0.000 2.247 29 N HA -0.126 4.615 4.740 0.002 0.000 0.189 29 N C 1.708 177.244 175.510 0.043 0.000 1.009 29 N CA 0.554 53.620 53.050 0.027 0.000 0.872 29 N CB 0.082 38.583 38.487 0.023 0.000 0.980 29 N HN 0.222 nan 8.380 nan 0.000 0.436 30 I N 0.525 121.127 120.570 0.054 0.000 2.188 30 I HA -0.224 3.948 4.170 0.002 0.000 0.237 30 I C 2.042 178.197 176.117 0.064 0.000 1.073 30 I CA 0.741 62.080 61.300 0.064 0.000 1.359 30 I CB -0.314 37.731 38.000 0.075 0.000 1.083 30 I HN 0.121 nan 8.210 nan 0.000 0.412 31 I N 0.901 121.509 120.570 0.065 0.000 2.143 31 I HA -0.391 3.780 4.170 0.002 0.000 0.245 31 I C 2.479 178.629 176.117 0.055 0.000 1.068 31 I CA 1.685 63.027 61.300 0.070 0.000 1.326 31 I CB -0.606 37.430 38.000 0.060 0.000 1.028 31 I HN 0.329 nan 8.210 nan 0.000 0.412 32 E N 0.529 120.754 120.200 0.042 0.000 2.035 32 E HA -0.259 4.092 4.350 0.002 0.000 0.204 32 E C 1.966 178.585 176.600 0.033 0.000 1.025 32 E CA 1.378 57.798 56.400 0.032 0.000 0.835 32 E CB -0.151 29.566 29.700 0.027 0.000 0.764 32 E HN 0.397 nan 8.360 nan 0.000 0.457 33 E N -0.059 120.165 120.200 0.040 0.000 2.515 33 E HA -0.098 4.254 4.350 0.002 0.000 0.201 33 E C 1.662 178.288 176.600 0.042 0.000 1.071 33 E CA 0.536 56.960 56.400 0.041 0.000 0.880 33 E CB 0.160 29.890 29.700 0.049 0.000 0.828 33 E HN 0.398 nan 8.360 nan 0.000 0.540 34 I N -0.374 120.226 120.570 0.050 0.000 3.883 34 I HA -0.033 4.138 4.170 0.002 0.000 0.305 34 I C 1.180 177.301 176.117 0.006 0.000 1.247 34 I CA 0.044 61.376 61.300 0.053 0.000 1.350 34 I CB 0.427 38.503 38.000 0.127 0.000 1.194 34 I HN -0.043 nan 8.210 nan 0.000 0.441 38 K N 0.515 120.768 120.400 -0.245 0.000 2.499 38 K HA 0.333 4.655 4.320 0.002 0.000 0.277 38 K C -1.605 174.729 176.600 -0.443 0.000 1.025 38 K CA -0.376 55.614 56.287 -0.496 0.000 0.900 38 K CB 1.656 33.628 32.500 -0.879 0.000 1.494 38 K HN 0.104 nan 8.250 nan 0.000 0.442 39 D N 0.692 120.700 120.400 -0.653 0.000 2.441 39 D HA 0.286 4.927 4.640 0.002 0.000 0.287 39 D C -1.073 175.031 176.300 -0.327 0.000 1.198 39 D CA -0.349 53.425 54.000 -0.376 0.000 0.894 39 D CB 0.342 40.990 40.800 -0.253 0.000 1.070 39 D HN 0.176 nan 8.370 nan 0.000 0.499 40 W N 0.809 122.109 121.300 -0.000 0.000 2.929 40 W HA 0.506 5.167 4.660 0.001 0.000 0.345 40 W C 0.286 176.803 176.519 -0.004 0.000 1.151 40 W CA -1.247 56.096 57.345 -0.003 0.000 1.111 40 W CB 1.278 30.735 29.460 -0.005 0.000 1.449 40 W HN 0.083 nan 8.180 nan 0.000 0.572 41 S N 1.082 116.929 115.700 0.246 0.000 2.584 41 S HA 0.276 4.747 4.470 0.002 0.000 0.273 41 S C -1.572 173.091 174.600 0.105 0.000 1.311 41 S CA -1.127 57.149 58.200 0.127 0.000 1.034 41 S CB 1.083 64.332 63.200 0.082 0.000 0.939 41 S HN 0.052 nan 8.310 nan 0.000 0.513 42 P HA 0.002 nan 4.420 nan 0.000 0.234 42 P C 0.618 177.938 177.300 0.033 0.000 1.162 42 P CA 0.819 63.951 63.100 0.054 0.000 0.759 42 P CB 0.186 31.907 31.700 0.036 0.000 0.813 43 K N -2.278 118.138 120.400 0.026 0.000 2.365 43 K HA 0.173 4.494 4.320 0.002 0.000 0.195 43 K C 1.734 178.323 176.600 -0.017 0.000 1.079 43 K CA 0.802 57.091 56.287 0.002 0.000 0.979 43 K CB -0.639 31.861 32.500 0.000 0.000 0.929 43 K HN 0.058 nan 8.250 nan 0.000 0.523 44 T N 2.412 116.960 114.554 -0.011 0.000 2.777 44 T HA 0.014 4.365 4.350 0.002 0.000 0.266 44 T C 2.065 176.692 174.700 -0.122 0.000 1.040 44 T CA 0.929 62.983 62.100 -0.076 0.000 1.141 44 T CB -0.091 68.733 68.868 -0.074 0.000 0.868 44 T HN 0.052 nan 8.240 nan 0.000 0.444 45 I N 0.689 121.233 120.570 -0.042 0.000 2.090 45 I HA -0.197 3.974 4.170 0.002 0.000 0.236 45 I C 2.823 178.905 176.117 -0.059 0.000 1.064 45 I CA 1.388 62.664 61.300 -0.039 0.000 1.324 45 I CB -0.426 37.615 38.000 0.069 0.000 1.044 45 I HN 0.109 nan 8.210 nan 0.000 0.399 46 R N 0.378 120.865 120.500 -0.022 0.000 2.140 46 R HA -0.237 4.104 4.340 0.002 0.000 0.250 46 R C 2.279 178.542 176.300 -0.062 0.000 1.150 46 R CA 2.483 58.571 56.100 -0.021 0.000 0.966 46 R CB -0.390 29.907 30.300 -0.005 0.000 0.869 46 R HN 0.353 nan 8.270 nan 0.000 0.445 47 T N 1.040 115.546 114.554 -0.079 0.000 2.746 47 T HA -0.087 4.264 4.350 0.002 0.000 0.267 47 T C 1.741 176.360 174.700 -0.134 0.000 1.039 47 T CA 1.215 63.258 62.100 -0.096 0.000 1.142 47 T CB -0.085 68.725 68.868 -0.096 0.000 0.866 47 T HN 0.185 nan 8.240 nan 0.000 0.444 48 L N 0.405 121.525 121.223 -0.173 0.000 2.042 48 L HA -0.118 4.223 4.340 0.002 0.000 0.210 48 L C 2.437 179.188 176.870 -0.199 0.000 1.076 48 L CA 1.354 56.066 54.840 -0.212 0.000 0.749 48 L CB -0.629 41.274 42.059 -0.260 0.000 0.893 48 L HN 0.315 nan 8.230 nan 0.000 0.432 49 I N -0.653 119.809 120.570 -0.180 0.000 2.099 49 I HA -0.309 3.863 4.170 0.002 0.000 0.239 49 I C 2.546 178.527 176.117 -0.227 0.000 1.066 49 I CA 1.784 62.943 61.300 -0.235 0.000 1.324 49 I CB -0.818 37.041 38.000 -0.235 0.000 1.037 49 I HN 0.282 nan 8.210 nan 0.000 0.401 50 T N 1.168 115.624 114.554 -0.164 0.000 2.592 50 T HA -0.244 4.108 4.350 0.002 0.000 0.267 50 T C 1.996 176.675 174.700 -0.035 0.000 1.060 50 T CA 1.503 63.560 62.100 -0.072 0.000 1.167 50 T CB -0.398 68.443 68.868 -0.045 0.000 0.863 50 T HN 0.256 nan 8.240 nan 0.000 0.431 51 R N 1.064 121.504 120.500 -0.100 0.000 2.122 51 R HA -0.060 4.281 4.340 0.002 0.000 0.236 51 R C 2.589 178.802 176.300 -0.145 0.000 1.129 51 R CA 1.336 57.357 56.100 -0.133 0.000 0.925 51 R CB -1.445 28.756 30.300 -0.165 0.000 0.850 51 R HN 0.409 nan 8.270 nan 0.000 0.431 52 L N -0.022 121.102 121.223 -0.165 0.000 2.089 52 L HA -0.272 4.070 4.340 0.002 0.000 0.213 52 L C 2.607 179.440 176.870 -0.062 0.000 1.079 52 L CA 1.695 56.453 54.840 -0.136 0.000 0.758 52 L CB -0.631 41.298 42.059 -0.217 0.000 0.891 52 L HN 0.195 nan 8.230 nan 0.000 0.433 53 Y N 1.119 121.280 120.300 -0.232 0.000 2.114 53 Y HA -0.267 4.285 4.550 0.002 0.000 0.284 53 Y C 2.569 178.371 175.900 -0.163 0.000 1.143 53 Y CA 1.683 59.647 58.100 -0.226 0.000 1.135 53 Y CB -0.190 38.119 38.460 -0.253 0.000 0.980 53 Y HN 0.016 nan 8.280 nan 0.000 0.499 54 K N 0.111 120.387 120.400 -0.206 0.000 2.057 54 K HA -0.131 4.190 4.320 0.002 0.000 0.206 54 K C 2.059 178.462 176.600 -0.327 0.000 1.050 54 K CA 1.570 57.676 56.287 -0.301 0.000 0.935 54 K CB -0.155 32.242 32.500 -0.171 0.000 0.715 54 K HN 0.248 nan 8.250 nan 0.000 0.439 55 K N -0.262 119.944 120.400 -0.324 0.000 2.152 55 K HA -0.107 4.214 4.320 0.002 0.000 0.206 55 K C 0.866 177.306 176.600 -0.266 0.000 1.048 55 K CA 1.112 57.160 56.287 -0.399 0.000 0.933 55 K CB -0.081 32.340 32.500 -0.132 0.000 0.721 55 K HN 0.427 nan 8.250 nan 0.000 0.447 56 G N 0.209 108.863 108.800 -0.244 0.000 2.270 56 G HA2 -0.203 3.758 3.960 0.002 0.000 0.224 56 G HA3 -0.203 3.758 3.960 0.002 0.000 0.224 56 G C 0.166 174.823 174.900 -0.404 0.000 1.079 56 G CA -0.421 44.485 45.100 -0.324 0.000 0.807 56 G HN 0.218 nan 8.290 nan 0.000 0.492 57 F N -0.071 119.753 119.950 -0.210 0.000 2.678 57 F HA 0.441 4.969 4.527 0.002 0.000 0.291 57 F C 1.689 177.373 175.800 -0.193 0.000 1.123 57 F CA 0.831 58.724 58.000 -0.178 0.000 1.395 57 F CB 0.371 39.244 39.000 -0.213 0.000 1.121 57 F HN 0.472 nan 8.300 nan 0.000 0.592 58 I N -3.869 116.655 120.570 -0.077 0.000 3.264 58 I HA 0.653 4.824 4.170 0.002 0.000 0.315 58 I C -1.547 174.465 176.117 -0.174 0.000 1.154 58 I CA -0.936 60.260 61.300 -0.174 0.000 0.962 58 I CB 2.303 40.211 38.000 -0.155 0.000 1.265 58 I HN -0.354 nan 8.210 nan 0.000 0.463 59 D N 0.534 120.774 120.400 -0.267 0.000 2.570 59 D HA 0.472 5.113 4.640 0.002 0.000 0.244 59 D C -1.156 175.377 176.300 0.388 0.000 1.178 59 D CA -0.553 53.455 54.000 0.013 0.000 0.881 59 D CB 2.748 43.432 40.800 -0.193 0.000 1.453 59 D HN 0.759 nan 8.370 nan 0.000 0.447 60 R N 0.716 121.466 120.500 0.417 0.000 2.602 60 R HA 0.745 5.087 4.340 0.002 0.000 0.237 60 R C -0.435 175.817 176.300 -0.080 0.000 1.219 60 R CA -0.871 55.298 56.100 0.115 0.000 1.121 60 R CB 1.050 31.090 30.300 -0.433 0.000 1.408 60 R HN 0.129 nan 8.270 nan 0.000 0.559 61 K N 1.260 121.405 120.400 -0.426 0.000 2.589 61 K HA 0.059 4.380 4.320 0.002 0.000 0.298 61 K C -1.735 174.687 176.600 -0.297 0.000 1.136 61 K CA -0.558 55.529 56.287 -0.333 0.000 1.020 61 K CB 1.415 33.714 32.500 -0.334 0.000 1.345 61 K HN 0.583 nan 8.250 nan 0.000 0.478 62 K N 3.740 124.028 120.400 -0.186 0.000 2.095 62 K HA 0.010 4.331 4.320 0.002 0.000 0.258 62 K C 0.765 177.366 176.600 0.001 0.000 1.120 62 K CA 0.236 56.567 56.287 0.074 0.000 1.026 62 K CB 0.055 32.661 32.500 0.177 0.000 1.256 62 K HN 0.490 nan 8.250 nan 0.000 0.360 63 D N 2.595 122.971 120.400 -0.040 0.000 2.106 63 D HA -0.148 4.493 4.640 0.002 0.000 0.203 63 D C 0.634 176.939 176.300 0.008 0.000 0.977 63 D CA 1.016 55.005 54.000 -0.019 0.000 0.844 63 D CB 0.380 41.159 40.800 -0.036 0.000 1.002 63 D HN 0.582 nan 8.370 nan 0.000 0.461 64 N N -0.256 118.444 118.700 -0.000 0.000 2.219 64 N HA -0.031 4.710 4.740 0.002 0.000 0.238 64 N C 0.957 176.469 175.510 0.003 0.000 1.061 64 N CA 0.455 53.506 53.050 0.003 0.000 1.162 64 N CB 0.306 38.790 38.487 -0.005 0.000 1.518 64 N HN -0.124 nan 8.380 nan 0.000 0.609 65 K N 0.253 120.647 120.400 -0.009 0.000 2.477 65 K HA 0.382 4.704 4.320 0.002 0.000 0.208 65 K C -0.302 176.273 176.600 -0.041 0.000 1.117 65 K CA -0.152 56.124 56.287 -0.018 0.000 1.039 65 K CB 0.065 32.549 32.500 -0.027 0.000 0.937 65 K HN 0.496 nan 8.250 nan 0.000 0.570 66 I N -1.896 118.653 120.570 -0.034 0.000 2.785 66 I HA 0.523 4.695 4.170 0.002 0.000 0.302 66 I C -0.542 175.593 176.117 0.029 0.000 1.069 66 I CA -1.245 60.013 61.300 -0.069 0.000 1.045 66 I CB 1.200 39.144 38.000 -0.093 0.000 1.236 66 I HN -0.346 nan 8.210 nan 0.000 0.429 67 F N 2.699 122.487 119.950 -0.271 0.000 2.518 67 F HA 0.279 4.807 4.527 0.002 0.000 0.359 67 F C 0.562 176.040 175.800 -0.537 0.000 1.118 67 F CA -0.124 57.634 58.000 -0.404 0.000 1.287 67 F CB 0.467 39.135 39.000 -0.554 0.000 1.132 67 F HN 0.472 nan 8.300 nan 0.000 0.587 68 Q N 4.058 123.631 119.800 -0.378 0.000 2.339 68 Q HA 0.224 4.565 4.340 0.002 0.000 0.268 68 Q C -1.164 174.616 176.000 -0.366 0.000 1.027 68 Q CA -0.416 55.106 55.803 -0.469 0.000 0.759 68 Q CB 1.544 29.879 28.738 -0.672 0.000 1.244 68 Q HN 0.585 nan 8.270 nan 0.000 0.464 69 Y N 2.797 123.057 120.300 -0.067 0.000 2.309 69 Y HA 0.257 4.809 4.550 0.003 0.000 0.327 69 Y C 0.154 176.138 175.900 0.140 0.000 1.172 69 Y CA -0.743 57.380 58.100 0.039 0.000 1.280 69 Y CB 0.696 39.152 38.460 -0.006 0.000 1.234 69 Y HN 0.446 nan 8.280 nan 0.000 0.512 70 Y N -0.876 119.513 120.300 0.148 0.000 2.576 70 Y HA 0.581 5.132 4.550 0.003 0.000 0.346 70 Y C -0.481 175.507 175.900 0.147 0.000 1.018 70 Y CA -2.388 55.809 58.100 0.162 0.000 1.050 70 Y CB 0.723 39.319 38.460 0.227 0.000 1.280 70 Y HN 0.446 nan 8.280 nan 0.000 0.474 71 S N 1.257 117.040 115.700 0.138 0.000 2.562 71 S HA 0.299 4.770 4.470 0.002 0.000 0.281 71 S C 0.418 174.997 174.600 -0.035 0.000 1.333 71 S CA -0.415 57.832 58.200 0.079 0.000 1.052 71 S CB 0.076 63.513 63.200 0.395 0.000 0.884 71 S HN 0.802 nan 8.310 nan 0.000 0.506 72 L N 3.928 125.120 121.223 -0.051 0.000 2.672 72 L HA 0.253 4.594 4.340 0.002 0.000 0.236 72 L C 0.002 176.890 176.870 0.032 0.000 1.092 72 L CA -0.052 54.734 54.840 -0.089 0.000 0.887 72 L CB 0.691 42.632 42.059 -0.197 0.000 1.168 72 L HN 0.571 nan 8.230 nan 0.000 0.502 73 V N -3.729 116.276 119.914 0.153 0.000 2.881 73 V HA 0.436 4.558 4.120 0.002 0.000 0.316 73 V C 0.003 176.218 176.094 0.202 0.000 1.070 73 V CA -0.969 61.432 62.300 0.168 0.000 0.976 73 V CB 2.179 34.144 31.823 0.236 0.000 1.038 73 V HN -0.094 nan 8.190 nan 0.000 0.446 74 E N 1.697 121.952 120.200 0.091 0.000 2.180 74 E HA 0.129 4.480 4.350 0.002 0.000 0.283 74 E C 0.773 177.272 176.600 -0.169 0.000 1.061 74 E CA 0.327 56.722 56.400 -0.007 0.000 0.861 74 E CB 1.175 30.871 29.700 -0.007 0.000 1.056 74 E HN 0.954 nan 8.360 nan 0.000 0.407 75 E N 2.764 122.647 120.200 -0.528 0.000 2.020 75 E HA -0.330 4.021 4.350 0.002 0.000 0.229 75 E C 1.559 177.860 176.600 -0.499 0.000 1.022 75 E CA 2.655 58.393 56.400 -1.103 0.000 0.903 75 E CB -0.093 28.843 29.700 -1.273 0.000 0.812 75 E HN 0.627 nan 8.360 nan 0.000 0.529 76 S N 0.656 116.162 115.700 -0.323 0.000 2.399 76 S HA -0.283 4.189 4.470 0.002 0.000 0.235 76 S C 1.764 176.336 174.600 -0.046 0.000 1.063 76 S CA 2.029 60.139 58.200 -0.151 0.000 1.070 76 S CB -0.632 62.495 63.200 -0.122 0.000 0.904 76 S HN 0.361 nan 8.310 nan 0.000 0.456 77 D N 0.582 120.959 120.400 -0.039 0.000 2.263 77 D HA 0.065 4.706 4.640 0.002 0.000 0.208 77 D C 1.665 178.038 176.300 0.121 0.000 0.971 77 D CA 0.972 55.006 54.000 0.056 0.000 0.867 77 D CB -0.065 40.758 40.800 0.038 0.000 0.929 77 D HN 0.546 nan 8.370 nan 0.000 0.492 78 I N 0.003 120.633 120.570 0.100 0.000 3.172 78 I HA -0.080 4.091 4.170 0.002 0.000 0.278 78 I C 2.046 178.315 176.117 0.253 0.000 1.174 78 I CA 0.147 61.566 61.300 0.198 0.000 1.445 78 I CB 0.353 38.517 38.000 0.272 0.000 1.175 78 I HN -0.217 nan 8.210 nan 0.000 0.447 79 K N 0.074 120.594 120.400 0.200 0.000 2.057 79 K HA -0.236 4.085 4.320 0.002 0.000 0.207 79 K C 2.080 178.772 176.600 0.153 0.000 1.049 79 K CA 1.633 58.024 56.287 0.174 0.000 0.931 79 K CB -0.394 32.139 32.500 0.055 0.000 0.714 79 K HN 0.270 nan 8.250 nan 0.000 0.440 80 Y N 2.654 122.956 120.300 0.004 0.000 2.053 80 Y HA -0.308 4.244 4.550 0.003 0.000 0.277 80 Y C 2.245 178.157 175.900 0.020 0.000 1.159 80 Y CA 1.715 59.802 58.100 -0.022 0.000 1.125 80 Y CB -0.476 37.959 38.460 -0.042 0.000 0.969 80 Y HN -0.100 nan 8.280 nan 0.000 0.492 81 K N -0.864 119.506 120.400 -0.052 0.000 2.063 81 K HA -0.175 4.146 4.320 0.002 0.000 0.208 81 K C 1.944 178.516 176.600 -0.046 0.000 1.048 81 K CA 2.115 58.294 56.287 -0.179 0.000 0.928 81 K CB -0.313 32.177 32.500 -0.017 0.000 0.713 81 K HN 0.417 nan 8.250 nan 0.000 0.442 82 T N 0.356 114.970 114.554 0.100 0.000 2.777 82 T HA -0.074 4.277 4.350 0.002 0.000 0.266 82 T C 1.944 176.716 174.700 0.120 0.000 1.040 82 T CA 1.528 63.723 62.100 0.157 0.000 1.141 82 T CB -0.183 68.864 68.868 0.298 0.000 0.868 82 T HN 0.257 nan 8.240 nan 0.000 0.444 83 S N 1.403 117.157 115.700 0.090 0.000 2.374 83 S HA -0.129 4.343 4.470 0.002 0.000 0.227 83 S C 2.099 176.754 174.600 0.093 0.000 1.037 83 S CA 0.935 59.222 58.200 0.145 0.000 1.024 83 S CB -0.210 63.054 63.200 0.106 0.000 0.861 83 S HN 0.330 nan 8.310 nan 0.000 0.456 84 K N 1.559 121.927 120.400 -0.054 0.000 2.020 84 K HA -0.120 4.201 4.320 0.002 0.000 0.212 84 K C 2.010 178.589 176.600 -0.036 0.000 1.050 84 K CA 1.601 57.814 56.287 -0.123 0.000 0.929 84 K CB -0.969 31.342 32.500 -0.315 0.000 0.714 84 K HN 0.322 nan 8.250 nan 0.000 0.443 85 N N 0.506 119.212 118.700 0.010 0.000 2.018 85 N HA -0.208 4.533 4.740 0.002 0.000 0.196 85 N C 1.707 177.290 175.510 0.121 0.000 1.043 85 N CA 1.687 54.774 53.050 0.062 0.000 0.856 85 N CB -0.439 38.106 38.487 0.096 0.000 1.042 85 N HN 0.135 nan 8.380 nan 0.000 0.423 86 F N 0.947 120.912 119.950 0.024 0.000 2.025 86 F HA -0.177 4.351 4.527 0.001 0.000 0.297 86 F C 2.047 177.885 175.800 0.064 0.000 1.132 86 F CA 1.479 59.506 58.000 0.045 0.000 1.191 86 F CB -1.071 37.949 39.000 0.034 0.000 0.963 86 F HN 0.132 nan 8.300 nan 0.000 0.481 87 I N 1.192 121.520 120.570 -0.403 0.000 2.113 87 I HA -0.448 3.723 4.170 0.002 0.000 0.242 87 I C 2.029 178.024 176.117 -0.204 0.000 1.057 87 I CA 2.400 63.411 61.300 -0.482 0.000 1.314 87 I CB -0.963 36.891 38.000 -0.244 0.000 1.022 87 I HN 0.241 nan 8.210 nan 0.000 0.408 88 N N 0.289 118.937 118.700 -0.088 0.000 2.381 88 N HA -0.185 4.557 4.740 0.002 0.000 0.182 88 N C 1.636 177.143 175.510 -0.004 0.000 1.025 88 N CA 1.114 54.148 53.050 -0.026 0.000 0.888 88 N CB -0.296 38.184 38.487 -0.012 0.000 0.965 88 N HN 0.549 nan 8.380 nan 0.000 0.438 89 K N 0.034 120.439 120.400 0.008 0.000 2.116 89 K HA 0.036 4.357 4.320 0.002 0.000 0.203 89 K C 1.248 177.868 176.600 0.033 0.000 1.052 89 K CA 0.946 57.260 56.287 0.046 0.000 0.952 89 K CB -0.058 32.508 32.500 0.109 0.000 0.729 89 K HN -0.058 nan 8.250 nan 0.000 0.446 90 V N 0.777 120.690 119.914 -0.002 0.000 2.523 90 V HA -0.022 4.099 4.120 0.002 0.000 0.226 90 V C 0.834 176.919 176.094 -0.015 0.000 1.107 90 V CA 0.254 62.552 62.300 -0.003 0.000 1.121 90 V CB -0.603 31.217 31.823 -0.004 0.000 0.753 90 V HN 0.152 nan 8.190 nan 0.000 0.497 91 Y N 1.543 121.730 120.300 -0.187 0.000 2.650 91 Y HA 0.034 4.585 4.550 0.003 0.000 0.331 91 Y C 1.728 177.577 175.900 -0.085 0.000 1.165 91 Y CA -0.157 57.868 58.100 -0.124 0.000 1.473 91 Y CB 0.366 38.737 38.460 -0.148 0.000 1.224 91 Y HN 0.118 nan 8.280 nan 0.000 0.533 92 K N 2.859 123.280 120.400 0.034 0.000 2.063 92 K HA -0.114 4.207 4.320 0.002 0.000 0.208 92 K C 1.274 177.897 176.600 0.038 0.000 1.048 92 K CA 1.187 57.486 56.287 0.020 0.000 0.928 92 K CB -0.409 32.088 32.500 -0.004 0.000 0.713 92 K HN 0.858 nan 8.250 nan 0.000 0.442 93 G N 1.036 109.871 108.800 0.058 0.000 4.126 93 G HA2 0.402 4.363 3.960 0.002 0.000 0.282 93 G HA3 0.402 4.363 3.960 0.002 0.000 0.282 93 G C 0.509 175.437 174.900 0.048 0.000 1.221 93 G CA 0.150 45.278 45.100 0.047 0.000 1.527 93 G HN 0.373 nan 8.290 nan 0.000 0.612 94 G N 0.848 109.674 108.800 0.042 0.000 2.561 94 G HA2 -0.343 3.618 3.960 0.002 0.000 0.528 94 G HA3 -0.343 3.618 3.960 0.002 0.000 0.528 94 G C 0.898 175.807 174.900 0.016 0.000 1.334 94 G CA 0.344 45.465 45.100 0.036 0.000 0.911 94 G HN 0.624 nan 8.290 nan 0.000 0.538 95 F N 1.421 121.300 119.950 -0.119 0.000 2.045 95 F HA -0.250 4.279 4.527 0.002 0.000 0.297 95 F C 2.596 178.307 175.800 -0.149 0.000 1.114 95 F CA 2.937 60.841 58.000 -0.159 0.000 1.207 95 F CB -0.844 38.098 39.000 -0.096 0.000 0.964 95 F HN 0.550 nan 8.300 nan 0.000 0.486 96 N N 0.005 118.645 118.700 -0.100 0.000 2.020 96 N HA -0.274 4.467 4.740 0.002 0.000 0.200 96 N C 2.133 177.524 175.510 -0.198 0.000 1.054 96 N CA 2.058 55.002 53.050 -0.177 0.000 0.874 96 N CB -1.221 37.246 38.487 -0.033 0.000 1.075 96 N HN 0.328 nan 8.380 nan 0.000 0.446 97 S N -0.407 115.251 115.700 -0.071 0.000 2.461 97 S HA -0.139 4.332 4.470 0.002 0.000 0.249 97 S C 1.679 176.315 174.600 0.060 0.000 1.012 97 S CA 0.925 59.137 58.200 0.020 0.000 0.982 97 S CB -0.322 62.938 63.200 0.100 0.000 0.764 97 S HN 0.368 nan 8.310 nan 0.000 0.506 98 L N 0.204 121.275 121.223 -0.254 0.000 2.121 98 L HA 0.038 4.379 4.340 0.002 0.000 0.200 98 L C 2.160 178.795 176.870 -0.393 0.000 1.077 98 L CA 1.049 55.565 54.840 -0.540 0.000 0.766 98 L CB -0.437 40.979 42.059 -1.072 0.000 0.931 98 L HN 0.175 nan 8.230 nan 0.000 0.452 99 V N 0.616 120.175 119.914 -0.591 0.000 2.324 99 V HA -0.322 3.799 4.120 0.002 0.000 0.250 99 V C 2.526 178.521 176.094 -0.165 0.000 1.060 99 V CA 1.872 63.888 62.300 -0.473 0.000 1.042 99 V CB -0.855 30.648 31.823 -0.533 0.000 0.650 99 V HN 0.482 nan 8.190 nan 0.000 0.450 100 L N 0.922 122.071 121.223 -0.123 0.000 2.261 100 L HA -0.145 4.197 4.340 0.002 0.000 0.216 100 L C 2.044 178.948 176.870 0.056 0.000 1.114 100 L CA 1.848 56.675 54.840 -0.022 0.000 0.777 100 L CB -1.144 40.904 42.059 -0.019 0.000 0.910 100 L HN 0.402 nan 8.230 nan 0.000 0.440 101 N N -1.285 117.482 118.700 0.112 0.000 2.446 101 N HA -0.120 4.622 4.740 0.002 0.000 0.179 101 N C 1.819 177.523 175.510 0.325 0.000 1.054 101 N CA 0.590 53.775 53.050 0.226 0.000 0.905 101 N CB -0.009 38.717 38.487 0.398 0.000 0.973 101 N HN 0.483 nan 8.380 nan 0.000 0.448 102 F N 0.071 120.024 119.950 0.004 0.000 2.335 102 F HA -0.027 4.501 4.527 0.002 0.000 0.296 102 F C 2.222 178.020 175.800 -0.004 0.000 1.091 102 F CA 0.171 58.172 58.000 0.001 0.000 1.399 102 F CB 0.380 39.366 39.000 -0.024 0.000 1.067 102 F HN -0.127 nan 8.300 nan 0.000 0.520 103 V N -0.262 119.760 119.914 0.179 0.000 2.379 103 V HA -0.260 3.862 4.120 0.002 0.000 0.245 103 V C 2.073 178.199 176.094 0.054 0.000 1.044 103 V CA 1.890 64.243 62.300 0.087 0.000 1.036 103 V CB -0.511 31.346 31.823 0.057 0.000 0.664 103 V HN 0.178 nan 8.190 nan 0.000 0.453 104 E N 0.753 120.988 120.200 0.059 0.000 2.130 104 E HA -0.194 4.158 4.350 0.002 0.000 0.196 104 E C 1.555 178.167 176.600 0.021 0.000 0.998 104 E CA 1.151 57.573 56.400 0.036 0.000 0.806 104 E CB -0.040 29.685 29.700 0.041 0.000 0.738 104 E HN 0.329 nan 8.360 nan 0.000 0.459 105 K N 1.058 121.469 120.400 0.018 0.000 2.684 105 K HA 0.068 4.389 4.320 0.002 0.000 0.215 105 K C -0.677 175.896 176.600 -0.046 0.000 1.073 105 K CA -0.029 56.244 56.287 -0.023 0.000 1.197 105 K CB -0.020 32.450 32.500 -0.050 0.000 0.955 105 K HN 0.236 nan 8.250 nan 0.000 0.473 106 E N 1.197 121.387 120.200 -0.016 0.000 1.898 106 E HA -0.234 4.117 4.350 0.002 0.000 0.181 106 E C 0.131 176.706 176.600 -0.042 0.000 1.307 106 E CA 0.433 56.824 56.400 -0.015 0.000 0.652 106 E CB -0.544 29.148 29.700 -0.013 0.000 1.036 106 E HN 0.215 nan 8.360 nan 0.000 0.302 107 D N 0.340 120.694 120.400 -0.076 0.000 2.370 107 D HA 0.117 4.759 4.640 0.002 0.000 0.230 107 D C -0.488 175.788 176.300 -0.040 0.000 1.143 107 D CA 0.247 54.166 54.000 -0.134 0.000 0.834 107 D CB 0.199 40.764 40.800 -0.392 0.000 0.944 107 D HN 0.249 nan 8.370 nan 0.000 0.504 108 L N 0.414 121.642 121.223 0.008 0.000 2.410 108 L HA 0.335 4.677 4.340 0.002 0.000 0.270 108 L C -0.028 176.855 176.870 0.022 0.000 0.983 108 L CA -0.891 53.971 54.840 0.036 0.000 0.822 108 L CB 2.133 44.234 42.059 0.070 0.000 1.285 108 L HN -0.126 nan 8.230 nan 0.000 0.409 109 S N 0.665 116.378 115.700 0.021 0.000 2.541 109 S HA 0.202 4.674 4.470 0.002 0.000 0.283 109 S C 0.508 175.119 174.600 0.018 0.000 1.196 109 S CA -0.586 57.623 58.200 0.015 0.000 1.062 109 S CB 1.974 65.181 63.200 0.012 0.000 1.009 109 S HN 0.659 nan 8.310 nan 0.000 0.502 110 Q N 1.221 121.029 119.800 0.014 0.000 2.308 110 Q HA -0.159 4.183 4.340 0.002 0.000 0.209 110 Q C 0.979 176.988 176.000 0.015 0.000 0.985 110 Q CA 2.028 57.840 55.803 0.014 0.000 0.881 110 Q CB -0.506 28.238 28.738 0.011 0.000 0.917 110 Q HN 0.849 nan 8.270 nan 0.000 0.443 111 D N -0.244 120.165 120.400 0.015 0.000 2.117 111 D HA -0.141 4.500 4.640 0.002 0.000 0.197 111 D C 1.393 177.704 176.300 0.019 0.000 0.987 111 D CA 1.419 55.428 54.000 0.015 0.000 0.829 111 D CB 0.064 40.872 40.800 0.013 0.000 0.961 111 D HN 0.526 nan 8.370 nan 0.000 0.460 112 E N -0.141 120.073 120.200 0.023 0.000 2.140 112 E HA 0.072 4.423 4.350 0.002 0.000 0.191 112 E C 2.303 178.922 176.600 0.032 0.000 0.973 112 E CA -0.039 56.379 56.400 0.030 0.000 0.829 112 E CB 0.247 29.969 29.700 0.037 0.000 0.781 112 E HN 0.236 nan 8.360 nan 0.000 0.466 113 I N 1.572 122.160 120.570 0.031 0.000 2.423 113 I HA -0.278 3.894 4.170 0.002 0.000 0.254 113 I C 2.456 178.587 176.117 0.023 0.000 1.151 113 I CA 1.037 62.355 61.300 0.029 0.000 1.421 113 I CB -0.112 37.903 38.000 0.026 0.000 1.079 113 I HN 0.127 nan 8.210 nan 0.000 0.431 114 E N 1.441 121.652 120.200 0.020 0.000 2.007 114 E HA -0.291 4.060 4.350 0.002 0.000 0.194 114 E C 1.994 178.604 176.600 0.016 0.000 0.999 114 E CA 1.795 58.205 56.400 0.016 0.000 0.811 114 E CB -0.217 29.491 29.700 0.014 0.000 0.762 114 E HN 0.348 nan 8.360 nan 0.000 0.450 115 E N -0.003 120.208 120.200 0.018 0.000 2.164 115 E HA -0.287 4.064 4.350 0.002 0.000 0.206 115 E C 2.120 178.731 176.600 0.018 0.000 1.032 115 E CA 1.910 58.321 56.400 0.018 0.000 0.832 115 E CB -0.323 29.390 29.700 0.021 0.000 0.742 115 E HN 0.319 nan 8.360 nan 0.000 0.460 116 L N -0.074 121.162 121.223 0.023 0.000 1.978 116 L HA -0.292 4.050 4.340 0.002 0.000 0.218 116 L C 2.884 179.766 176.870 0.020 0.000 1.075 116 L CA 1.909 56.764 54.840 0.025 0.000 0.767 116 L CB -0.833 41.243 42.059 0.028 0.000 0.890 116 L HN 0.178 nan 8.230 nan 0.000 0.434 117 R N 0.244 120.754 120.500 0.016 0.000 2.115 117 R HA -0.182 4.159 4.340 0.002 0.000 0.239 117 R C 1.929 178.234 176.300 0.010 0.000 1.133 117 R CA 1.804 57.911 56.100 0.013 0.000 0.935 117 R CB -0.626 29.680 30.300 0.011 0.000 0.853 117 R HN 0.476 nan 8.270 nan 0.000 0.433 118 N N 0.443 119.148 118.700 0.009 0.000 2.635 118 N HA -0.089 4.653 4.740 0.002 0.000 0.191 118 N C 1.151 176.664 175.510 0.004 0.000 1.155 118 N CA 0.735 53.788 53.050 0.006 0.000 0.927 118 N CB 0.188 38.678 38.487 0.006 0.000 0.976 118 N HN 0.264 nan 8.380 nan 0.000 0.448 119 I N -0.100 120.474 120.570 0.007 0.000 4.035 119 I HA 0.067 4.238 4.170 0.002 0.000 0.321 119 I C 1.251 177.368 176.117 0.000 0.000 1.289 119 I CA 0.424 61.726 61.300 0.003 0.000 1.236 119 I CB 0.076 38.081 38.000 0.010 0.000 1.076 119 I HN 0.008 nan 8.210 nan 0.000 0.418 120 L N 1.124 122.350 121.223 0.006 0.000 2.688 120 L HA 0.188 4.529 4.340 0.002 0.000 0.234 120 L C -0.130 176.739 176.870 -0.001 0.000 1.192 120 L CA 0.188 55.031 54.840 0.005 0.000 0.984 120 L CB -0.609 41.459 42.059 0.016 0.000 1.232 120 L HN 0.222 nan 8.230 nan 0.000 0.465 121 N N 0.000 118.697 118.700 -0.005 0.000 1.763 121 N HA 0.000 4.741 4.740 0.002 0.000 0.220 121 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 121 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667