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 2h36_1_X DATA FIRST_RESID 2 DATA SEQUENCE KQDLEKIESD IINDWTEADD LDDALDFLFM EKVSEFKIKF KDPLKVTEEE DATA SEQUENCE YRELLGNYDS SNSVSSNGIT IDQYTYDEDD DIMYKLEFTY RKEDNKIYIY DATA SEQUENCE EVQGWREK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 -0.001 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 3 Q N 2.288 122.087 119.800 -0.001 0.000 2.375 3 Q HA 0.062 4.403 4.340 0.001 0.000 0.316 3 Q C -0.505 175.495 176.000 -0.001 0.000 0.927 3 Q CA 0.437 56.240 55.803 -0.001 0.000 1.029 3 Q CB 0.553 29.291 28.738 -0.001 0.000 1.202 3 Q HN 0.529 nan 8.270 nan 0.000 0.431 4 D N -1.639 118.760 120.400 -0.001 0.000 2.328 4 D HA -0.079 4.561 4.640 0.001 0.000 0.221 4 D C 1.544 177.844 176.300 -0.001 0.000 1.072 4 D CA -0.015 53.984 54.000 -0.001 0.000 0.850 4 D CB -0.372 40.427 40.800 -0.001 0.000 0.922 4 D HN 0.393 nan 8.370 nan 0.000 0.516 5 L N -2.595 118.628 121.223 -0.001 0.000 2.599 5 L HA 0.292 4.633 4.340 0.001 0.000 0.230 5 L C 1.620 178.489 176.870 -0.001 0.000 1.141 5 L CA 0.437 55.276 54.840 -0.001 0.000 0.877 5 L CB -0.237 41.822 42.059 -0.001 0.000 1.009 5 L HN -0.200 nan 8.230 nan 0.000 0.447 6 E N 1.142 121.342 120.200 -0.001 0.000 2.072 6 E HA -0.197 4.153 4.350 0.001 0.000 0.190 6 E C 2.001 178.600 176.600 -0.001 0.000 0.982 6 E CA 0.946 57.345 56.400 -0.001 0.000 0.803 6 E CB 0.051 29.750 29.700 -0.001 0.000 0.755 6 E HN 0.492 nan 8.360 nan 0.000 0.453 7 K N 0.948 121.347 120.400 -0.001 0.000 2.103 7 K HA -0.169 4.151 4.320 0.001 0.000 0.207 7 K C 1.983 178.582 176.600 -0.001 0.000 1.048 7 K CA 1.109 57.395 56.287 -0.001 0.000 0.930 7 K CB -0.042 32.457 32.500 -0.001 0.000 0.716 7 K HN 0.092 nan 8.250 nan 0.000 0.444 8 I N 1.315 121.885 120.570 -0.001 0.000 2.353 8 I HA -0.245 3.926 4.170 0.001 0.000 0.248 8 I C 2.373 178.490 176.117 -0.000 0.000 1.119 8 I CA 1.443 62.743 61.300 -0.000 0.000 1.417 8 I CB -0.225 37.775 38.000 0.000 0.000 1.078 8 I HN 0.351 nan 8.210 nan 0.000 0.421 9 E N -0.138 120.061 120.200 -0.001 0.000 2.230 9 E HA -0.145 4.205 4.350 0.001 0.000 0.192 9 E C 2.059 178.659 176.600 -0.001 0.000 0.987 9 E CA 1.019 57.419 56.400 -0.001 0.000 0.841 9 E CB -0.206 29.493 29.700 -0.001 0.000 0.783 9 E HN 0.179 nan 8.360 nan 0.000 0.481 10 S N 0.631 116.331 115.700 -0.001 0.000 2.555 10 S HA -0.092 4.378 4.470 0.001 0.000 0.230 10 S C 0.214 174.814 174.600 -0.001 0.000 0.978 10 S CA 0.264 58.463 58.200 -0.001 0.000 0.934 10 S CB -0.459 62.740 63.200 -0.002 0.000 0.766 10 S HN 0.326 nan 8.310 nan 0.000 0.533 11 D N 0.874 121.274 120.400 -0.000 0.000 2.390 11 D HA 0.216 4.856 4.640 0.001 0.000 0.249 11 D C -0.365 175.936 176.300 0.002 0.000 1.144 11 D CA 0.033 54.033 54.000 0.000 0.000 0.880 11 D CB 0.483 41.284 40.800 0.001 0.000 1.182 11 D HN 0.214 nan 8.370 nan 0.000 0.451 12 I N 4.780 125.351 120.570 0.002 0.000 2.365 12 I HA 0.320 4.490 4.170 0.001 0.000 0.291 12 I C 0.053 176.174 176.117 0.008 0.000 1.004 12 I CA -0.492 60.811 61.300 0.004 0.000 1.311 12 I CB 0.736 38.737 38.000 0.002 0.000 1.401 12 I HN 0.304 nan 8.210 nan 0.000 0.491 13 I N 1.856 122.433 120.570 0.011 0.000 2.994 13 I HA 0.624 4.795 4.170 0.001 0.000 0.306 13 I C -0.254 175.876 176.117 0.023 0.000 1.195 13 I CA -0.739 60.571 61.300 0.018 0.000 1.001 13 I CB 2.074 40.083 38.000 0.016 0.000 1.244 13 I HN 0.451 nan 8.210 nan 0.000 0.437 14 N N 1.329 120.051 118.700 0.036 0.000 3.046 14 N HA 0.105 4.846 4.740 0.001 0.000 0.240 14 N C 0.557 176.116 175.510 0.082 0.000 1.017 14 N CA 1.121 54.201 53.050 0.051 0.000 1.126 14 N CB 0.599 39.118 38.487 0.053 0.000 1.642 14 N HN 0.897 nan 8.380 nan 0.000 0.548 15 D N -1.796 118.680 120.400 0.125 0.000 2.410 15 D HA 0.082 4.722 4.640 0.001 0.000 0.275 15 D C -0.829 175.552 176.300 0.135 0.000 1.152 15 D CA -0.505 53.553 54.000 0.097 0.000 0.825 15 D CB -0.081 40.755 40.800 0.058 0.000 1.312 15 D HN 0.267 nan 8.370 nan 0.000 0.532 16 W N 1.974 123.262 121.300 -0.020 0.000 2.274 16 W HA 0.316 4.976 4.660 0.000 0.000 0.345 16 W C 0.106 176.611 176.519 -0.023 0.000 1.265 16 W CA 1.008 58.340 57.345 -0.020 0.000 1.293 16 W CB 0.589 30.039 29.460 -0.016 0.000 1.175 16 W HN -0.162 nan 8.180 nan 0.000 0.577 17 T N 3.831 117.873 114.554 -0.853 0.000 2.843 17 T HA 0.136 4.486 4.350 0.001 0.000 0.302 17 T C 0.700 174.526 174.700 -1.456 0.000 1.232 17 T CA -0.461 61.107 62.100 -0.887 0.000 1.009 17 T CB 1.565 70.181 68.868 -0.420 0.000 1.254 17 T HN 0.650 nan 8.240 nan 0.000 0.504 18 E N 0.974 120.564 120.200 -1.018 0.000 2.070 18 E HA -0.187 4.164 4.350 0.001 0.000 0.197 18 E C 2.207 178.537 176.600 -0.450 0.000 1.004 18 E CA 1.715 57.719 56.400 -0.660 0.000 0.805 18 E CB -0.209 29.292 29.700 -0.333 0.000 0.744 18 E HN 0.678 nan 8.360 nan 0.000 0.451 19 A N 1.659 124.253 122.820 -0.377 0.000 1.892 19 A HA -0.284 4.036 4.320 0.001 0.000 0.218 19 A C 1.748 179.189 177.584 -0.238 0.000 1.188 19 A CA 2.100 53.986 52.037 -0.251 0.000 0.631 19 A CB -0.614 18.254 19.000 -0.219 0.000 0.822 19 A HN 0.176 nan 8.150 nan 0.000 0.447 20 D N -0.364 119.829 120.400 -0.344 0.000 2.149 20 D HA -0.153 4.488 4.640 0.001 0.000 0.198 20 D C 1.493 177.696 176.300 -0.161 0.000 0.990 20 D CA 1.691 55.535 54.000 -0.261 0.000 0.839 20 D CB -0.438 40.164 40.800 -0.328 0.000 0.948 20 D HN 0.484 nan 8.370 nan 0.000 0.460 21 D N -0.432 119.833 120.400 -0.224 0.000 2.149 21 D HA -0.086 4.555 4.640 0.001 0.000 0.201 21 D C 1.985 178.324 176.300 0.066 0.000 0.972 21 D CA 0.185 54.218 54.000 0.056 0.000 0.835 21 D CB -0.015 40.894 40.800 0.182 0.000 0.966 21 D HN 0.079 nan 8.370 nan 0.000 0.476 22 L N 0.379 121.615 121.223 0.021 0.000 2.072 22 L HA -0.056 4.284 4.340 0.001 0.000 0.205 22 L C 1.666 178.573 176.870 0.062 0.000 1.079 22 L CA 1.783 56.677 54.840 0.090 0.000 0.752 22 L CB -0.745 41.380 42.059 0.110 0.000 0.906 22 L HN -0.106 nan 8.230 nan 0.000 0.436 23 D N -0.534 119.868 120.400 0.002 0.000 2.133 23 D HA -0.256 4.384 4.640 0.001 0.000 0.195 23 D C 1.783 178.072 176.300 -0.018 0.000 0.997 23 D CA 1.531 55.514 54.000 -0.028 0.000 0.840 23 D CB -0.080 40.676 40.800 -0.072 0.000 0.947 23 D HN 0.492 nan 8.370 nan 0.000 0.452 24 D N -1.140 119.265 120.400 0.009 0.000 2.144 24 D HA -0.021 4.619 4.640 0.001 0.000 0.200 24 D C 1.890 178.222 176.300 0.053 0.000 0.978 24 D CA 1.403 55.421 54.000 0.031 0.000 0.833 24 D CB -0.182 40.653 40.800 0.058 0.000 0.961 24 D HN 0.254 nan 8.370 nan 0.000 0.470 25 A N 0.008 122.864 122.820 0.061 0.000 1.873 25 A HA -0.081 4.239 4.320 0.001 0.000 0.215 25 A C 2.301 179.921 177.584 0.060 0.000 1.186 25 A CA 0.792 52.874 52.037 0.074 0.000 0.616 25 A CB -0.773 18.268 19.000 0.069 0.000 0.823 25 A HN 0.261 nan 8.150 nan 0.000 0.442 26 L N -0.550 120.689 121.223 0.026 0.000 1.990 26 L HA -0.279 4.062 4.340 0.001 0.000 0.213 26 L C 2.319 179.217 176.870 0.048 0.000 1.072 26 L CA 1.881 56.738 54.840 0.029 0.000 0.755 26 L CB -0.952 41.132 42.059 0.041 0.000 0.889 26 L HN 0.319 nan 8.230 nan 0.000 0.432 27 D N -0.429 119.963 120.400 -0.013 0.000 2.248 27 D HA -0.294 4.347 4.640 0.001 0.000 0.189 27 D C 1.780 178.135 176.300 0.091 0.000 1.011 27 D CA 1.732 55.730 54.000 -0.003 0.000 0.868 27 D CB -0.273 40.536 40.800 0.015 0.000 0.931 27 D HN 0.252 nan 8.370 nan 0.000 0.449 28 F N 0.327 120.261 119.950 -0.026 0.000 2.084 28 F HA -0.095 4.432 4.527 0.000 0.000 0.296 28 F C 1.944 177.735 175.800 -0.014 0.000 1.111 28 F CA 0.787 58.775 58.000 -0.020 0.000 1.224 28 F CB -0.365 38.614 39.000 -0.034 0.000 0.991 28 F HN -0.082 nan 8.300 nan 0.000 0.471 29 L N -0.622 120.526 121.223 -0.125 0.000 2.450 29 L HA -0.145 4.195 4.340 0.001 0.000 0.224 29 L C 1.828 178.630 176.870 -0.113 0.000 1.149 29 L CA 1.342 56.000 54.840 -0.305 0.000 0.816 29 L CB -1.803 39.792 42.059 -0.773 0.000 0.932 29 L HN 0.166 nan 8.230 nan 0.000 0.449 30 F N -1.764 118.058 119.950 -0.213 0.000 2.776 30 F HA 0.131 4.658 4.527 0.001 0.000 0.300 30 F C 1.529 177.225 175.800 -0.172 0.000 1.116 30 F CA -0.315 57.544 58.000 -0.235 0.000 1.375 30 F CB 0.106 38.885 39.000 -0.369 0.000 1.109 30 F HN -0.084 nan 8.300 nan 0.000 0.585 31 M N 0.606 120.177 119.600 -0.047 0.000 2.252 31 M HA -0.100 4.381 4.480 0.001 0.000 0.329 31 M C 1.851 178.130 176.300 -0.035 0.000 1.101 31 M CA 0.502 55.764 55.300 -0.062 0.000 1.117 31 M CB 0.438 32.956 32.600 -0.137 0.000 1.563 31 M HN 0.133 nan 8.290 nan 0.000 0.445 32 E N 1.681 121.877 120.200 -0.006 0.000 2.233 32 E HA -0.273 4.077 4.350 0.001 0.000 0.199 32 E C 1.446 178.048 176.600 0.004 0.000 1.004 32 E CA 2.018 58.428 56.400 0.017 0.000 0.819 32 E CB 0.189 29.899 29.700 0.017 0.000 0.738 32 E HN 0.556 nan 8.360 nan 0.000 0.478 33 K N -0.581 119.802 120.400 -0.028 0.000 2.167 33 K HA 0.035 4.356 4.320 0.001 0.000 0.203 33 K C 0.740 177.319 176.600 -0.036 0.000 1.052 33 K CA 0.383 56.652 56.287 -0.030 0.000 0.956 33 K CB -0.139 32.342 32.500 -0.032 0.000 0.735 33 K HN -0.151 nan 8.250 nan 0.000 0.451 34 V N 3.253 123.128 119.914 -0.066 0.000 2.450 34 V HA -0.045 4.075 4.120 0.001 0.000 0.281 34 V C 1.299 177.408 176.094 0.025 0.000 1.019 34 V CA 0.396 62.676 62.300 -0.034 0.000 1.062 34 V CB 0.812 32.596 31.823 -0.065 0.000 0.979 34 V HN 0.533 nan 8.190 nan 0.000 0.477 35 S N 3.239 118.952 115.700 0.021 0.000 2.458 35 S HA 0.094 4.564 4.470 0.001 0.000 0.223 35 S C 0.444 175.043 174.600 -0.001 0.000 1.019 35 S CA 0.332 58.535 58.200 0.005 0.000 0.937 35 S CB -0.005 63.196 63.200 0.001 0.000 0.788 35 S HN 0.955 nan 8.310 nan 0.000 0.511 36 E N -0.333 119.893 120.200 0.044 0.000 2.431 36 E HA 0.492 4.842 4.350 0.001 0.000 0.287 36 E C -1.280 175.392 176.600 0.121 0.000 1.032 36 E CA -1.184 55.237 56.400 0.034 0.000 0.839 36 E CB 0.596 30.287 29.700 -0.014 0.000 1.218 36 E HN 0.341 nan 8.360 nan 0.000 0.424 37 F N 0.197 120.173 119.950 0.044 0.000 2.629 37 F HA 0.828 5.356 4.527 0.000 0.000 0.316 37 F C -1.343 174.493 175.800 0.060 0.000 1.081 37 F CA -1.029 56.999 58.000 0.048 0.000 0.954 37 F CB 2.262 41.300 39.000 0.063 0.000 1.337 37 F HN 0.550 nan 8.300 nan 0.000 0.474 38 K N 2.657 123.160 120.400 0.171 0.000 2.565 38 K HA 0.622 4.942 4.320 0.001 0.000 0.251 38 K C -2.340 174.364 176.600 0.172 0.000 0.956 38 K CA -0.534 55.788 56.287 0.057 0.000 0.809 38 K CB 2.071 34.556 32.500 -0.026 0.000 1.267 38 K HN 0.889 nan 8.250 nan 0.000 0.438 39 I N 3.832 124.502 120.570 0.167 0.000 2.418 39 I HA 0.354 4.525 4.170 0.001 0.000 0.287 39 I C -0.421 175.603 176.117 -0.156 0.000 1.008 39 I CA -0.814 60.475 61.300 -0.018 0.000 1.104 39 I CB 1.910 39.867 38.000 -0.072 0.000 1.264 39 I HN 0.337 nan 8.210 nan 0.000 0.438 40 K N 5.796 126.066 120.400 -0.217 0.000 2.182 40 K HA 0.573 4.893 4.320 0.001 0.000 0.262 40 K C -1.393 175.055 176.600 -0.252 0.000 0.957 40 K CA -0.625 55.591 56.287 -0.118 0.000 0.842 40 K CB 1.875 34.378 32.500 0.004 0.000 1.099 40 K HN 0.327 nan 8.250 nan 0.000 0.438 41 F N 2.771 122.815 119.950 0.157 0.000 2.402 41 F HA 0.251 4.779 4.527 0.001 0.000 0.355 41 F C 1.505 177.382 175.800 0.130 0.000 1.123 41 F CA -0.573 57.497 58.000 0.118 0.000 1.021 41 F CB 1.530 40.571 39.000 0.069 0.000 1.160 41 F HN 0.529 nan 8.300 nan 0.000 0.451 42 K N 1.528 122.083 120.400 0.258 0.000 1.978 42 K HA -0.114 4.206 4.320 0.001 0.000 0.214 42 K C -0.152 176.575 176.600 0.212 0.000 1.049 42 K CA 1.404 57.814 56.287 0.204 0.000 0.939 42 K CB 0.041 32.626 32.500 0.142 0.000 0.721 42 K HN 0.548 nan 8.250 nan 0.000 0.441 43 D N 2.048 122.552 120.400 0.174 0.000 2.198 43 D HA 0.213 4.854 4.640 0.001 0.000 0.245 43 D C -2.353 173.950 176.300 0.005 0.000 1.079 43 D CA -1.606 52.446 54.000 0.086 0.000 0.854 43 D CB 1.524 42.373 40.800 0.081 0.000 1.148 43 D HN 0.210 nan 8.370 nan 0.000 0.456 44 P HA 0.132 nan 4.420 nan 0.000 0.275 44 P C -0.291 176.792 177.300 -0.361 0.000 1.228 44 P CA -0.696 62.110 63.100 -0.489 0.000 0.786 44 P CB 1.056 32.161 31.700 -0.992 0.000 0.927 45 L N 2.720 123.570 121.223 -0.622 0.000 2.312 45 L HA 0.220 4.560 4.340 0.001 0.000 0.287 45 L C 0.805 177.440 176.870 -0.392 0.000 1.091 45 L CA -0.225 54.277 54.840 -0.564 0.000 0.846 45 L CB -0.414 41.108 42.059 -0.895 0.000 1.219 45 L HN 0.278 nan 8.230 nan 0.000 0.439 46 K N 3.592 123.803 120.400 -0.314 0.000 2.436 46 K HA 0.401 4.722 4.320 0.001 0.000 0.275 46 K C -1.211 175.149 176.600 -0.401 0.000 0.999 46 K CA -0.117 55.901 56.287 -0.450 0.000 0.980 46 K CB 0.715 33.017 32.500 -0.329 0.000 0.919 46 K HN 0.510 nan 8.250 nan 0.000 0.484 47 V N 2.227 121.860 119.914 -0.467 0.000 3.167 47 V HA 0.144 4.264 4.120 0.001 0.000 0.293 47 V C -0.566 175.329 176.094 -0.332 0.000 1.379 47 V CA -0.731 61.364 62.300 -0.342 0.000 1.019 47 V CB 2.408 34.054 31.823 -0.294 0.000 1.115 47 V HN 1.068 nan 8.190 nan 0.000 0.442 48 T N 0.118 114.530 114.554 -0.237 0.000 2.874 48 T HA 0.421 4.772 4.350 0.001 0.000 0.281 48 T C 0.905 175.507 174.700 -0.163 0.000 0.994 48 T CA 0.091 62.074 62.100 -0.194 0.000 1.015 48 T CB 1.383 70.166 68.868 -0.141 0.000 1.028 48 T HN 0.718 nan 8.240 nan 0.000 0.523 49 E N 0.468 120.587 120.200 -0.135 0.000 2.058 49 E HA -0.211 4.140 4.350 0.001 0.000 0.194 49 E C 2.099 178.683 176.600 -0.026 0.000 0.997 49 E CA 1.869 58.218 56.400 -0.086 0.000 0.801 49 E CB -0.064 29.599 29.700 -0.061 0.000 0.746 49 E HN 0.954 nan 8.360 nan 0.000 0.450 50 E N 0.846 121.017 120.200 -0.049 0.000 2.216 50 E HA -0.157 4.193 4.350 0.001 0.000 0.192 50 E C 1.749 178.307 176.600 -0.070 0.000 0.988 50 E CA 0.810 57.181 56.400 -0.048 0.000 0.834 50 E CB -0.045 29.627 29.700 -0.046 0.000 0.772 50 E HN 0.229 nan 8.360 nan 0.000 0.479 51 E N 0.068 120.216 120.200 -0.087 0.000 2.072 51 E HA -0.198 4.152 4.350 0.001 0.000 0.191 51 E C 1.667 178.203 176.600 -0.107 0.000 0.985 51 E CA 1.171 57.504 56.400 -0.111 0.000 0.801 51 E CB -0.196 29.419 29.700 -0.141 0.000 0.750 51 E HN 0.428 nan 8.360 nan 0.000 0.452 52 Y N 1.173 121.323 120.300 -0.250 0.000 2.242 52 Y HA -0.166 4.385 4.550 0.000 0.000 0.291 52 Y C 2.070 177.806 175.900 -0.274 0.000 1.137 52 Y CA 1.354 59.258 58.100 -0.327 0.000 1.181 52 Y CB 0.227 38.451 38.460 -0.394 0.000 0.989 52 Y HN -0.116 nan 8.280 nan 0.000 0.527 53 R N -0.072 120.327 120.500 -0.169 0.000 2.148 53 R HA -0.141 4.199 4.340 0.001 0.000 0.223 53 R C 2.045 178.240 176.300 -0.175 0.000 1.088 53 R CA 1.363 57.359 56.100 -0.174 0.000 0.985 53 R CB -0.226 30.046 30.300 -0.046 0.000 0.880 53 R HN 0.445 nan 8.270 nan 0.000 0.451 54 E N 0.415 120.519 120.200 -0.160 0.000 2.274 54 E HA -0.108 4.242 4.350 0.001 0.000 0.194 54 E C 1.202 177.699 176.600 -0.171 0.000 0.996 54 E CA 0.414 56.730 56.400 -0.141 0.000 0.840 54 E CB 0.287 29.915 29.700 -0.119 0.000 0.772 54 E HN 0.054 nan 8.360 nan 0.000 0.491 55 L N 0.315 121.399 121.223 -0.232 0.000 2.492 55 L HA -0.017 4.323 4.340 0.001 0.000 0.223 55 L C 1.515 178.254 176.870 -0.219 0.000 1.132 55 L CA 0.775 55.484 54.840 -0.217 0.000 0.850 55 L CB 0.012 41.916 42.059 -0.259 0.000 0.966 55 L HN 0.212 nan 8.230 nan 0.000 0.454 56 L N -0.627 120.429 121.223 -0.278 0.000 2.221 56 L HA 0.346 4.687 4.340 0.001 0.000 0.202 56 L C 1.293 178.214 176.870 0.086 0.000 1.074 56 L CA 0.571 55.312 54.840 -0.165 0.000 0.795 56 L CB -1.420 40.419 42.059 -0.366 0.000 0.960 56 L HN 0.245 nan 8.230 nan 0.000 0.458 57 G N 1.813 110.602 108.800 -0.018 0.000 2.318 57 G HA2 -0.368 3.592 3.960 0.001 0.000 0.218 57 G HA3 -0.368 3.592 3.960 0.001 0.000 0.218 57 G C 0.590 175.502 174.900 0.020 0.000 0.329 57 G CA 0.966 46.046 45.100 -0.033 0.000 1.034 57 G HN 0.654 nan 8.290 nan 0.000 0.438 58 N N -1.283 117.328 118.700 -0.149 0.000 2.783 58 N HA -0.185 4.555 4.740 0.001 0.000 0.247 58 N C 0.436 175.854 175.510 -0.153 0.000 1.089 58 N CA 1.453 54.370 53.050 -0.221 0.000 0.690 58 N CB -1.682 36.748 38.487 -0.095 0.000 0.991 58 N HN 1.164 nan 8.380 nan 0.000 0.552 59 Y N -1.593 118.676 120.300 -0.052 0.000 2.296 59 Y HA 0.352 4.903 4.550 0.001 0.000 0.343 59 Y C 1.468 177.271 175.900 -0.160 0.000 1.292 59 Y CA -0.235 57.621 58.100 -0.406 0.000 1.490 59 Y CB 0.479 38.636 38.460 -0.505 0.000 1.359 59 Y HN -0.001 nan 8.280 nan 0.000 0.599 60 D N -0.595 119.806 120.400 0.002 0.000 2.324 60 D HA 0.052 4.692 4.640 0.001 0.000 0.212 60 D C 0.066 176.424 176.300 0.096 0.000 0.984 60 D CA 1.220 55.235 54.000 0.024 0.000 0.885 60 D CB 0.381 41.197 40.800 0.027 0.000 0.996 60 D HN 0.551 nan 8.370 nan 0.000 0.505 61 S N -0.448 115.344 115.700 0.152 0.000 2.588 61 S HA 0.553 5.023 4.470 0.001 0.000 0.269 61 S C -0.909 173.688 174.600 -0.005 0.000 1.157 61 S CA -0.618 57.647 58.200 0.109 0.000 0.824 61 S CB 2.454 65.670 63.200 0.027 0.000 1.126 61 S HN 0.070 nan 8.310 nan 0.000 0.464 62 S N 0.474 116.104 115.700 -0.116 0.000 2.588 62 S HA 0.769 5.240 4.470 0.001 0.000 0.269 62 S C -1.964 172.483 174.600 -0.254 0.000 1.157 62 S CA -0.785 57.189 58.200 -0.378 0.000 0.824 62 S CB 1.562 64.271 63.200 -0.818 0.000 1.126 62 S HN 1.560 nan 8.310 nan 0.000 0.464 63 N N -0.183 118.340 118.700 -0.294 0.000 2.367 63 N HA 0.572 5.313 4.740 0.001 0.000 0.278 63 N C -1.552 173.861 175.510 -0.162 0.000 1.117 63 N CA -0.494 52.459 53.050 -0.162 0.000 0.867 63 N CB 1.984 40.416 38.487 -0.091 0.000 1.649 63 N HN 1.034 nan 8.380 nan 0.000 0.479 64 S N -0.235 115.409 115.700 -0.093 0.000 2.569 64 S HA 0.738 5.209 4.470 0.001 0.000 0.280 64 S C -0.997 173.582 174.600 -0.034 0.000 1.111 64 S CA -0.730 57.439 58.200 -0.052 0.000 0.887 64 S CB 1.823 65.012 63.200 -0.018 0.000 1.095 64 S HN 0.808 nan 8.310 nan 0.000 0.476 65 V N 0.917 120.810 119.914 -0.034 0.000 2.925 65 V HA 0.942 5.062 4.120 0.001 0.000 0.311 65 V C -1.229 174.833 176.094 -0.054 0.000 1.104 65 V CA 0.195 62.475 62.300 -0.033 0.000 0.954 65 V CB 2.096 33.905 31.823 -0.022 0.000 1.022 65 V HN 1.765 nan 8.190 nan 0.000 0.427 66 S N 3.292 118.963 115.700 -0.048 0.000 2.387 66 S HA 0.525 4.996 4.470 0.001 0.000 0.211 66 S C -0.686 173.888 174.600 -0.045 0.000 1.055 66 S CA -0.019 58.143 58.200 -0.064 0.000 1.133 66 S CB 0.644 63.798 63.200 -0.078 0.000 1.235 66 S HN 1.615 nan 8.310 nan 0.000 0.425 67 S N 3.442 119.117 115.700 -0.043 0.000 2.565 67 S HA 0.784 5.254 4.470 0.001 0.000 0.290 67 S C 0.415 174.993 174.600 -0.037 0.000 1.150 67 S CA -0.497 57.683 58.200 -0.033 0.000 1.058 67 S CB 0.438 63.621 63.200 -0.027 0.000 1.032 67 S HN 0.986 nan 8.310 nan 0.000 0.510 68 N N 0.524 119.207 118.700 -0.028 0.000 1.387 68 N HA -0.192 4.548 4.740 0.001 0.000 0.119 68 N C 0.899 176.393 175.510 -0.027 0.000 0.852 68 N CA 0.964 53.997 53.050 -0.028 0.000 0.874 68 N CB -1.470 36.996 38.487 -0.035 0.000 0.970 68 N HN 0.868 nan 8.380 nan 0.000 0.642 69 G N -0.641 108.140 108.800 -0.030 0.000 2.744 69 G HA2 0.276 4.236 3.960 0.001 0.000 0.211 69 G HA3 0.276 4.236 3.960 0.001 0.000 0.211 69 G C 0.172 175.059 174.900 -0.022 0.000 1.143 69 G CA 0.404 45.496 45.100 -0.014 0.000 0.788 69 G HN 0.407 nan 8.290 nan 0.000 0.534 70 I N 0.751 121.285 120.570 -0.060 0.000 2.428 70 I HA 0.317 4.488 4.170 0.001 0.000 0.296 70 I C -0.404 175.614 176.117 -0.165 0.000 0.985 70 I CA -0.359 60.882 61.300 -0.098 0.000 1.260 70 I CB 2.207 40.151 38.000 -0.093 0.000 1.389 70 I HN -0.244 nan 8.210 nan 0.000 0.484 71 T N 6.546 120.896 114.554 -0.340 0.000 2.815 71 T HA 0.543 4.893 4.350 0.001 0.000 0.289 71 T C -0.235 174.252 174.700 -0.355 0.000 1.000 71 T CA -0.302 61.530 62.100 -0.448 0.000 0.958 71 T CB 0.724 69.059 68.868 -0.889 0.000 0.944 71 T HN 0.234 nan 8.240 nan 0.000 0.442 72 I N 3.383 123.875 120.570 -0.129 0.000 2.304 72 I HA 0.313 4.483 4.170 0.001 0.000 0.291 72 I C -0.132 176.014 176.117 0.047 0.000 1.018 72 I CA -0.381 60.923 61.300 0.007 0.000 1.260 72 I CB 0.892 38.911 38.000 0.032 0.000 1.390 72 I HN 0.462 nan 8.210 nan 0.000 0.475 73 D N 6.167 126.686 120.400 0.199 0.000 2.408 73 D HA 0.262 4.902 4.640 0.001 0.000 0.243 73 D C -0.873 175.568 176.300 0.235 0.000 1.075 73 D CA -0.352 53.790 54.000 0.237 0.000 0.832 73 D CB 1.395 42.533 40.800 0.563 0.000 1.162 73 D HN 0.432 nan 8.370 nan 0.000 0.515 74 Q N 2.907 122.664 119.800 -0.073 0.000 2.312 74 Q HA 0.442 4.782 4.340 0.001 0.000 0.263 74 Q C -1.486 174.238 176.000 -0.459 0.000 0.995 74 Q CA -0.746 55.010 55.803 -0.079 0.000 0.853 74 Q CB 1.288 30.014 28.738 -0.020 0.000 1.300 74 Q HN 0.462 nan 8.270 nan 0.000 0.448 75 Y N 0.690 120.973 120.300 -0.029 0.000 2.446 75 Y HA 0.447 4.997 4.550 0.000 0.000 0.345 75 Y C -0.241 175.570 175.900 -0.149 0.000 0.984 75 Y CA -0.664 57.338 58.100 -0.163 0.000 1.058 75 Y CB 2.719 41.097 38.460 -0.135 0.000 1.220 75 Y HN 0.453 nan 8.280 nan 0.000 0.455 76 T N 2.902 117.374 114.554 -0.137 0.000 2.829 76 T HA 0.462 4.813 4.350 0.001 0.000 0.280 76 T C -1.546 173.024 174.700 -0.218 0.000 0.999 76 T CA -0.719 61.333 62.100 -0.080 0.000 0.983 76 T CB 0.296 69.139 68.868 -0.041 0.000 0.968 76 T HN 0.335 nan 8.240 nan 0.000 0.446 77 Y N 1.575 122.001 120.300 0.210 0.000 2.447 77 Y HA 0.294 4.844 4.550 0.001 0.000 0.325 77 Y C 0.044 176.032 175.900 0.147 0.000 0.976 77 Y CA -1.366 56.855 58.100 0.201 0.000 1.280 77 Y CB 0.618 39.223 38.460 0.242 0.000 1.104 77 Y HN 0.510 nan 8.280 nan 0.000 0.486 78 D N 3.641 124.158 120.400 0.196 0.000 2.412 78 D HA 0.069 4.709 4.640 0.001 0.000 0.257 78 D C 0.122 176.507 176.300 0.143 0.000 1.217 78 D CA 0.545 54.626 54.000 0.136 0.000 0.897 78 D CB 0.780 41.631 40.800 0.085 0.000 1.132 78 D HN 0.625 nan 8.370 nan 0.000 0.493 79 E N 1.245 121.522 120.200 0.128 0.000 2.469 79 E HA 0.303 4.653 4.350 0.001 0.000 0.246 79 E C -0.650 175.994 176.600 0.074 0.000 0.969 79 E CA -0.930 55.535 56.400 0.109 0.000 0.881 79 E CB 0.757 30.532 29.700 0.124 0.000 1.320 79 E HN 0.269 nan 8.360 nan 0.000 0.421 80 D N 0.824 121.260 120.400 0.061 0.000 2.339 80 D HA 0.090 4.731 4.640 0.001 0.000 0.245 80 D C -0.563 175.762 176.300 0.040 0.000 1.115 80 D CA 0.097 54.124 54.000 0.045 0.000 0.917 80 D CB 0.283 41.105 40.800 0.037 0.000 1.192 80 D HN 0.312 nan 8.370 nan 0.000 0.428 81 D N 1.180 121.600 120.400 0.032 0.000 2.800 81 D HA -0.174 4.467 4.640 0.001 0.000 0.232 81 D C -0.687 175.631 176.300 0.029 0.000 1.137 81 D CA 0.592 54.608 54.000 0.027 0.000 0.718 81 D CB -0.655 40.160 40.800 0.025 0.000 1.084 81 D HN 0.560 nan 8.370 nan 0.000 0.432 82 D N -0.866 119.553 120.400 0.031 0.000 2.800 82 D HA -0.205 4.436 4.640 0.001 0.000 0.232 82 D C 0.034 176.354 176.300 0.033 0.000 1.137 82 D CA 0.816 54.834 54.000 0.031 0.000 0.718 82 D CB -1.018 39.797 40.800 0.024 0.000 1.084 82 D HN 0.557 nan 8.370 nan 0.000 0.432 83 I N 0.549 121.145 120.570 0.043 0.000 2.382 83 I HA 0.261 4.431 4.170 0.001 0.000 0.286 83 I C 0.782 176.937 176.117 0.064 0.000 1.002 83 I CA -0.509 60.818 61.300 0.044 0.000 1.135 83 I CB 1.313 39.340 38.000 0.045 0.000 1.288 83 I HN -0.217 nan 8.210 nan 0.000 0.448 84 M N 5.587 125.213 119.600 0.044 0.000 2.216 84 M HA 0.284 4.764 4.480 0.001 0.000 0.356 84 M C -1.073 175.244 176.300 0.028 0.000 1.205 84 M CA -0.391 54.943 55.300 0.057 0.000 1.122 84 M CB 1.204 33.813 32.600 0.016 0.000 1.571 84 M HN 0.403 nan 8.290 nan 0.000 0.464 85 Y N 3.957 124.264 120.300 0.013 0.000 2.331 85 Y HA 0.338 4.888 4.550 0.001 0.000 0.338 85 Y C -0.801 175.039 175.900 -0.100 0.000 0.976 85 Y CA -0.778 57.285 58.100 -0.061 0.000 1.137 85 Y CB 0.743 39.206 38.460 0.006 0.000 1.172 85 Y HN 0.379 nan 8.280 nan 0.000 0.478 86 K N 7.509 127.552 120.400 -0.595 0.000 2.293 86 K HA 0.325 4.645 4.320 0.001 0.000 0.267 86 K C -1.428 174.743 176.600 -0.715 0.000 1.010 86 K CA -0.823 55.019 56.287 -0.742 0.000 0.875 86 K CB 1.969 33.511 32.500 -1.596 0.000 1.106 86 K HN 0.652 nan 8.250 nan 0.000 0.450 87 L N 1.741 122.959 121.223 -0.009 0.000 2.325 87 L HA 0.398 4.738 4.340 0.001 0.000 0.278 87 L C -0.531 176.391 176.870 0.087 0.000 1.023 87 L CA -0.025 54.897 54.840 0.137 0.000 0.811 87 L CB 1.406 43.807 42.059 0.570 0.000 1.249 87 L HN 0.674 nan 8.230 nan 0.000 0.431 88 E N 3.919 124.129 120.200 0.018 0.000 2.260 88 E HA 0.385 4.735 4.350 0.001 0.000 0.266 88 E C -1.942 174.712 176.600 0.089 0.000 0.887 88 E CA -0.524 55.986 56.400 0.183 0.000 0.777 88 E CB 1.001 30.904 29.700 0.338 0.000 1.205 88 E HN 0.525 nan 8.360 nan 0.000 0.414 89 F N 2.016 122.232 119.950 0.443 0.000 2.444 89 F HA 0.352 4.879 4.527 0.001 0.000 0.342 89 F C 0.323 176.367 175.800 0.407 0.000 1.121 89 F CA -0.531 57.759 58.000 0.485 0.000 0.997 89 F CB 2.266 41.669 39.000 0.671 0.000 1.130 89 F HN 0.195 nan 8.300 nan 0.000 0.454 90 T N 4.172 119.040 114.554 0.522 0.000 2.749 90 T HA 0.526 4.877 4.350 0.001 0.000 0.287 90 T C -1.260 173.719 174.700 0.464 0.000 0.970 90 T CA -0.442 61.862 62.100 0.339 0.000 0.980 90 T CB 0.291 69.314 68.868 0.258 0.000 0.924 90 T HN 0.531 nan 8.240 nan 0.000 0.456 91 Y N 0.419 120.888 120.300 0.282 0.000 2.558 91 Y HA 0.699 5.249 4.550 0.000 0.000 0.333 91 Y C -0.943 175.086 175.900 0.216 0.000 1.125 91 Y CA -1.604 56.668 58.100 0.286 0.000 1.039 91 Y CB 1.204 39.739 38.460 0.126 0.000 1.331 91 Y HN 0.348 nan 8.280 nan 0.000 0.456 92 R N 2.200 123.055 120.500 0.593 0.000 2.536 92 R HA 0.571 4.912 4.340 0.001 0.000 0.279 92 R C -1.273 175.346 176.300 0.531 0.000 1.001 92 R CA -1.213 55.139 56.100 0.420 0.000 1.027 92 R CB 1.724 32.224 30.300 0.333 0.000 1.096 92 R HN 0.766 nan 8.270 nan 0.000 0.502 93 K N 1.604 122.235 120.400 0.385 0.000 2.541 93 K HA 0.163 4.483 4.320 0.001 0.000 0.250 93 K C -1.594 175.143 176.600 0.227 0.000 0.950 93 K CA -0.510 55.957 56.287 0.300 0.000 0.805 93 K CB 1.204 33.853 32.500 0.249 0.000 1.166 93 K HN 0.757 nan 8.250 nan 0.000 0.430 94 E N 3.297 123.662 120.200 0.275 0.000 2.829 94 E HA 0.220 4.570 4.350 0.001 0.000 0.350 94 E C -1.672 175.031 176.600 0.172 0.000 1.119 94 E CA -0.806 55.703 56.400 0.182 0.000 0.764 94 E CB 0.935 30.699 29.700 0.107 0.000 1.576 94 E HN 0.363 nan 8.360 nan 0.000 0.379 95 D N 2.094 122.557 120.400 0.106 0.000 2.756 95 D HA 0.281 4.921 4.640 0.001 0.000 0.226 95 D C -0.026 176.290 176.300 0.026 0.000 1.186 95 D CA -0.207 53.833 54.000 0.067 0.000 0.845 95 D CB 1.128 41.960 40.800 0.053 0.000 1.610 95 D HN 0.435 nan 8.370 nan 0.000 0.465 96 N N 0.532 119.228 118.700 -0.006 0.000 2.967 96 N HA -0.176 4.564 4.740 0.001 0.000 0.212 96 N C -0.650 174.798 175.510 -0.103 0.000 0.884 96 N CA 0.995 54.019 53.050 -0.044 0.000 1.030 96 N CB -0.999 37.470 38.487 -0.030 0.000 1.018 96 N HN 0.471 nan 8.380 nan 0.000 0.596 97 K N 1.140 121.474 120.400 -0.110 0.000 2.376 97 K HA 0.569 4.889 4.320 0.001 0.000 0.257 97 K C 0.039 176.415 176.600 -0.373 0.000 0.939 97 K CA -0.360 55.765 56.287 -0.270 0.000 0.809 97 K CB 2.001 34.311 32.500 -0.317 0.000 1.121 97 K HN 0.180 nan 8.250 nan 0.000 0.425 98 I N 3.141 123.396 120.570 -0.525 0.000 2.321 98 I HA 0.232 4.402 4.170 0.001 0.000 0.291 98 I C -0.656 175.115 176.117 -0.576 0.000 0.998 98 I CA -0.959 60.006 61.300 -0.559 0.000 1.227 98 I CB 0.524 37.994 38.000 -0.882 0.000 1.368 98 I HN 0.405 nan 8.210 nan 0.000 0.466 99 Y N 6.676 126.891 120.300 -0.140 0.000 2.593 99 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 99 Y C 0.241 176.106 175.900 -0.060 0.000 0.986 99 Y CA -0.588 57.433 58.100 -0.132 0.000 1.262 99 Y CB 0.500 38.923 38.460 -0.061 0.000 1.098 99 Y HN 0.397 nan 8.280 nan 0.000 0.506 100 I N 3.465 124.004 120.570 -0.052 0.000 2.452 100 I HA -0.054 4.116 4.170 0.001 0.000 0.287 100 I C 0.130 176.276 176.117 0.048 0.000 1.079 100 I CA 0.409 61.783 61.300 0.124 0.000 1.387 100 I CB 0.523 38.585 38.000 0.104 0.000 1.404 100 I HN 0.655 nan 8.210 nan 0.000 0.522 101 Y N 3.707 124.206 120.300 0.331 0.000 2.509 101 Y HA 0.218 4.769 4.550 0.000 0.000 0.270 101 Y C 0.861 177.056 175.900 0.492 0.000 1.103 101 Y CA 0.073 58.395 58.100 0.369 0.000 1.278 101 Y CB 0.557 39.166 38.460 0.249 0.000 1.087 101 Y HN 0.537 nan 8.280 nan 0.000 0.542 102 E N 0.209 120.778 120.200 0.616 0.000 2.397 102 E HA 0.456 4.807 4.350 0.001 0.000 0.293 102 E C -2.072 174.772 176.600 0.405 0.000 0.930 102 E CA -0.394 56.288 56.400 0.469 0.000 0.793 102 E CB 1.519 31.402 29.700 0.304 0.000 1.259 102 E HN -0.194 nan 8.360 nan 0.000 0.406 103 V N 3.422 123.544 119.914 0.347 0.000 2.628 103 V HA 0.559 4.679 4.120 0.001 0.000 0.306 103 V C -0.382 175.770 176.094 0.097 0.000 1.045 103 V CA -0.679 61.739 62.300 0.198 0.000 0.905 103 V CB 1.728 33.734 31.823 0.306 0.000 0.997 103 V HN 0.714 nan 8.190 nan 0.000 0.436 104 Q N 1.197 120.946 119.800 -0.084 0.000 2.345 104 Q HA 0.728 5.068 4.340 0.001 0.000 0.275 104 Q C -0.656 175.076 176.000 -0.447 0.000 1.063 104 Q CA -0.463 55.182 55.803 -0.263 0.000 0.819 104 Q CB 2.566 31.333 28.738 0.048 0.000 1.356 104 Q HN 1.016 nan 8.270 nan 0.000 0.418 105 G N 1.755 109.985 108.800 -0.950 0.000 2.620 105 G HA2 0.781 4.741 3.960 0.001 0.000 0.301 105 G HA3 0.781 4.741 3.960 0.001 0.000 0.301 105 G C -2.035 172.733 174.900 -0.220 0.000 1.347 105 G CA -0.570 44.152 45.100 -0.629 0.000 0.971 105 G HN 0.730 nan 8.290 nan 0.000 0.488 106 W N 0.639 121.506 121.300 -0.721 0.000 2.982 106 W HA 0.752 5.412 4.660 0.001 0.000 0.344 106 W C -1.311 174.730 176.519 -0.798 0.000 1.215 106 W CA -1.414 55.560 57.345 -0.619 0.000 1.182 106 W CB 1.069 30.311 29.460 -0.362 0.000 1.437 106 W HN 0.604 nan 8.180 nan 0.000 0.570 107 R N 1.506 121.783 120.500 -0.371 0.000 2.711 107 R HA 0.646 4.986 4.340 0.001 0.000 0.284 107 R C -1.080 175.184 176.300 -0.060 0.000 0.968 107 R CA -0.999 54.907 56.100 -0.324 0.000 0.924 107 R CB 2.499 32.676 30.300 -0.205 0.000 1.162 107 R HN 0.580 nan 8.270 nan 0.000 0.465 108 E N 1.105 121.273 120.200 -0.055 0.000 2.340 108 E HA 0.277 4.628 4.350 0.001 0.000 0.273 108 E C -0.916 175.693 176.600 0.014 0.000 0.891 108 E CA -0.812 55.602 56.400 0.023 0.000 0.757 108 E CB 2.572 32.302 29.700 0.051 0.000 1.231 108 E HN 0.250 nan 8.360 nan 0.000 0.439 109 K N 0.000 120.414 120.400 0.023 0.000 2.780 109 K HA 0.000 4.320 4.320 0.001 0.000 0.191 109 K CA 0.000 56.299 56.287 0.021 0.000 0.838 109 K CB 0.000 32.511 32.500 0.018 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543