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 1dch_1_G DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.319 175.328 -0.016 0.000 0.993 6 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 6 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 7 R N 1.973 122.465 120.500 -0.013 0.000 2.446 7 R HA 0.323 4.663 4.340 0.000 0.000 0.314 7 R C 0.301 176.595 176.300 -0.010 0.000 1.003 7 R CA -0.264 55.831 56.100 -0.009 0.000 1.018 7 R CB 0.281 30.578 30.300 -0.004 0.000 0.945 7 R HN 0.559 nan 8.270 nan 0.000 0.419 8 L N 1.892 123.107 121.223 -0.013 0.000 2.536 8 L HA -0.096 4.244 4.340 0.000 0.000 0.294 8 L C 0.872 177.737 176.870 -0.008 0.000 1.257 8 L CA 0.480 55.311 54.840 -0.014 0.000 0.850 8 L CB -0.063 41.985 42.059 -0.018 0.000 1.105 8 L HN 0.735 nan 8.230 nan 0.000 0.517 9 S N 0.680 116.375 115.700 -0.008 0.000 2.718 9 S HA 0.620 5.090 4.470 0.000 0.000 0.300 9 S C 0.986 175.584 174.600 -0.003 0.000 1.117 9 S CA -0.403 57.794 58.200 -0.004 0.000 1.002 9 S CB 1.613 64.810 63.200 -0.005 0.000 1.092 9 S HN 0.713 nan 8.310 nan 0.000 0.542 10 A N 0.857 123.677 122.820 0.000 0.000 1.909 10 A HA -0.301 4.019 4.320 0.000 0.000 0.221 10 A C 2.098 179.682 177.584 -0.000 0.000 1.223 10 A CA 2.576 54.614 52.037 0.002 0.000 0.658 10 A CB -1.574 17.429 19.000 0.004 0.000 0.831 10 A HN 1.050 nan 8.150 nan 0.000 0.462 11 E N -0.641 119.558 120.200 -0.002 0.000 2.006 11 E HA -0.241 4.109 4.350 0.000 0.000 0.192 11 E C 2.083 178.679 176.600 -0.007 0.000 0.993 11 E CA 1.343 57.740 56.400 -0.004 0.000 0.808 11 E CB -0.435 29.262 29.700 -0.005 0.000 0.764 11 E HN 0.661 nan 8.360 nan 0.000 0.449 12 E N -0.059 120.136 120.200 -0.009 0.000 2.187 12 E HA -0.293 4.057 4.350 0.000 0.000 0.199 12 E C 2.157 178.748 176.600 -0.016 0.000 1.004 12 E CA 1.415 57.807 56.400 -0.013 0.000 0.813 12 E CB 0.038 29.730 29.700 -0.014 0.000 0.736 12 E HN 0.221 nan 8.360 nan 0.000 0.468 13 R N 0.266 120.759 120.500 -0.011 0.000 2.075 13 R HA -0.050 4.290 4.340 0.000 0.000 0.226 13 R C 2.150 178.444 176.300 -0.010 0.000 1.114 13 R CA 1.332 57.425 56.100 -0.012 0.000 0.972 13 R CB -0.094 30.204 30.300 -0.004 0.000 0.869 13 R HN 0.150 nan 8.270 nan 0.000 0.437 14 D N 0.803 121.199 120.400 -0.006 0.000 2.182 14 D HA -0.195 4.445 4.640 0.000 0.000 0.201 14 D C 1.802 178.097 176.300 -0.008 0.000 0.986 14 D CA 1.310 55.307 54.000 -0.004 0.000 0.847 14 D CB -0.009 40.790 40.800 -0.002 0.000 0.942 14 D HN 0.460 nan 8.370 nan 0.000 0.467 15 Q N -0.203 119.590 119.800 -0.011 0.000 2.356 15 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 15 Q C 1.788 177.777 176.000 -0.019 0.000 0.901 15 Q CA 0.211 56.006 55.803 -0.013 0.000 0.938 15 Q CB 0.263 28.994 28.738 -0.012 0.000 1.081 15 Q HN 0.278 nan 8.270 nan 0.000 0.517 16 L N -0.143 121.065 121.223 -0.025 0.000 2.467 16 L HA 0.125 4.465 4.340 0.000 0.000 0.213 16 L C 2.190 179.035 176.870 -0.042 0.000 1.053 16 L CA 0.083 54.901 54.840 -0.036 0.000 0.847 16 L CB 0.036 42.067 42.059 -0.045 0.000 1.075 16 L HN 0.121 nan 8.230 nan 0.000 0.479 17 L N 0.580 121.783 121.223 -0.034 0.000 2.017 17 L HA -0.121 4.219 4.340 0.000 0.000 0.208 17 L C -0.260 176.598 176.870 -0.020 0.000 1.073 17 L CA 1.310 56.131 54.840 -0.032 0.000 0.745 17 L CB -1.921 40.127 42.059 -0.018 0.000 0.894 17 L HN 0.205 nan 8.230 nan 0.000 0.432 18 P HA -0.252 nan 4.420 nan 0.000 0.219 18 P C 0.907 178.209 177.300 0.003 0.000 1.158 18 P CA 1.939 65.038 63.100 -0.002 0.000 0.895 18 P CB -0.321 31.378 31.700 -0.002 0.000 0.792 19 N N -0.204 118.495 118.700 -0.002 0.000 2.036 19 N HA -0.136 4.604 4.740 0.000 0.000 0.195 19 N C 2.007 177.535 175.510 0.029 0.000 1.037 19 N CA 1.399 54.455 53.050 0.009 0.000 0.855 19 N CB -0.746 37.743 38.487 0.003 0.000 1.033 19 N HN 0.212 nan 8.380 nan 0.000 0.423 20 L N 1.260 122.490 121.223 0.011 0.000 1.989 20 L HA -0.159 4.181 4.340 0.000 0.000 0.211 20 L C 2.686 179.636 176.870 0.133 0.000 1.071 20 L CA 1.196 56.065 54.840 0.048 0.000 0.749 20 L CB -0.507 41.468 42.059 -0.142 0.000 0.890 20 L HN 0.132 nan 8.230 nan 0.000 0.431 21 R N -0.116 120.422 120.500 0.064 0.000 2.140 21 R HA -0.251 4.089 4.340 0.000 0.000 0.250 21 R C 2.168 178.493 176.300 0.041 0.000 1.150 21 R CA 1.828 57.959 56.100 0.052 0.000 0.966 21 R CB -0.501 29.814 30.300 0.025 0.000 0.869 21 R HN 0.457 nan 8.270 nan 0.000 0.445 22 A N -0.045 122.798 122.820 0.038 0.000 2.123 22 A HA 0.012 4.332 4.320 0.000 0.000 0.214 22 A C 1.843 179.444 177.584 0.029 0.000 1.152 22 A CA 0.536 52.587 52.037 0.023 0.000 0.728 22 A CB 0.339 19.349 19.000 0.018 0.000 0.814 22 A HN 0.144 nan 8.150 nan 0.000 0.464 23 V N -1.353 118.609 119.914 0.079 0.000 3.623 23 V HA 0.357 4.477 4.120 0.000 0.000 0.271 23 V C 1.517 177.603 176.094 -0.013 0.000 1.248 23 V CA 0.678 63.025 62.300 0.079 0.000 1.156 23 V CB -0.960 30.951 31.823 0.146 0.000 0.870 23 V HN 0.997 nan 8.190 nan 0.000 0.453 24 G N -0.953 107.823 108.800 -0.038 0.000 2.135 24 G HA2 -0.238 3.722 3.960 0.000 0.000 0.183 24 G HA3 -0.238 3.722 3.960 0.000 0.000 0.183 24 G C -0.388 174.338 174.900 -0.289 0.000 1.004 24 G CA -0.560 44.430 45.100 -0.183 0.000 0.677 24 G HN 0.480 nan 8.290 nan 0.000 0.512 25 W N 1.628 122.779 121.300 -0.249 0.000 2.357 25 W HA 0.587 5.247 4.660 0.000 0.000 0.317 25 W C 0.136 176.472 176.519 -0.305 0.000 1.101 25 W CA -0.888 56.272 57.345 -0.310 0.000 1.380 25 W CB 0.632 29.998 29.460 -0.157 0.000 1.266 25 W HN 0.024 nan 8.180 nan 0.000 0.419 26 N N 3.467 121.967 118.700 -0.333 0.000 2.470 26 N HA 0.046 4.786 4.740 0.000 0.000 0.268 26 N C -0.448 175.115 175.510 0.088 0.000 1.136 26 N CA -0.164 52.790 53.050 -0.160 0.000 0.961 26 N CB 0.724 39.085 38.487 -0.210 0.000 1.067 26 N HN 0.465 nan 8.380 nan 0.000 0.468 27 E N 1.983 122.264 120.200 0.134 0.000 2.129 27 E HA 0.196 4.546 4.350 0.000 0.000 0.283 27 E C -0.025 176.713 176.600 0.230 0.000 1.080 27 E CA -0.585 55.926 56.400 0.185 0.000 0.867 27 E CB 0.192 29.962 29.700 0.117 0.000 1.056 27 E HN 0.420 nan 8.360 nan 0.000 0.404 28 L N 0.027 121.432 121.223 0.303 0.000 2.453 28 L HA 0.280 4.621 4.340 0.000 0.000 0.261 28 L C 0.847 177.795 176.870 0.130 0.000 1.179 28 L CA -0.175 54.797 54.840 0.220 0.000 0.813 28 L CB 0.648 42.809 42.059 0.170 0.000 1.110 28 L HN 0.439 nan 8.230 nan 0.000 0.466 29 E N 1.328 121.581 120.200 0.089 0.000 2.244 29 E HA 0.052 4.402 4.350 0.000 0.000 0.196 29 E C 1.962 178.589 176.600 0.045 0.000 0.939 29 E CA 0.685 57.122 56.400 0.062 0.000 0.884 29 E CB 0.229 29.960 29.700 0.052 0.000 0.850 29 E HN 1.071 nan 8.360 nan 0.000 0.481 30 G N 2.235 111.056 108.800 0.035 0.000 2.440 30 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 30 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 30 G C 0.890 175.809 174.900 0.031 0.000 1.154 30 G CA 0.570 45.685 45.100 0.025 0.000 0.767 30 G HN 0.147 nan 8.290 nan 0.000 0.552 31 R N -0.665 119.860 120.500 0.042 0.000 2.902 31 R HA 0.587 4.927 4.340 0.000 0.000 0.258 31 R C -1.638 174.702 176.300 0.067 0.000 1.071 31 R CA -1.002 55.128 56.100 0.051 0.000 1.024 31 R CB 1.022 31.355 30.300 0.056 0.000 1.184 31 R HN -0.202 nan 8.270 nan 0.000 0.492 32 D N 0.409 120.849 120.400 0.067 0.000 2.411 32 D HA 0.524 5.164 4.640 0.000 0.000 0.225 32 D C -1.131 175.230 176.300 0.101 0.000 1.156 32 D CA 0.386 54.431 54.000 0.074 0.000 0.874 32 D CB 1.147 41.979 40.800 0.053 0.000 1.034 32 D HN 0.685 nan 8.370 nan 0.000 0.502 33 A N 2.783 125.684 122.820 0.134 0.000 2.608 33 A HA 0.653 4.973 4.320 0.000 0.000 0.292 33 A C -1.167 176.569 177.584 0.254 0.000 1.066 33 A CA -0.805 51.343 52.037 0.186 0.000 0.676 33 A CB 0.814 19.935 19.000 0.201 0.000 1.277 33 A HN 0.442 nan 8.150 nan 0.000 0.413 34 I N -0.861 119.890 120.570 0.302 0.000 2.608 34 I HA 0.966 5.136 4.170 0.000 0.000 0.295 34 I C -0.792 175.656 176.117 0.552 0.000 1.049 34 I CA -0.879 60.633 61.300 0.353 0.000 1.063 34 I CB 1.944 40.066 38.000 0.203 0.000 1.248 34 I HN 0.814 nan 8.210 nan 0.000 0.424 35 F N 2.483 122.654 119.950 0.368 0.000 2.619 35 F HA 0.773 5.300 4.527 0.000 0.000 0.308 35 F C -1.426 174.313 175.800 -0.103 0.000 1.097 35 F CA -1.178 56.980 58.000 0.264 0.000 0.953 35 F CB 1.768 40.916 39.000 0.247 0.000 1.287 35 F HN 0.596 nan 8.300 nan 0.000 0.446 36 K N 2.288 122.121 120.400 -0.945 0.000 2.422 36 K HA 0.369 4.689 4.320 0.000 0.000 0.251 36 K C -1.649 174.350 176.600 -1.001 0.000 0.933 36 K CA -0.884 54.594 56.287 -1.349 0.000 0.798 36 K CB 2.341 33.419 32.500 -2.369 0.000 1.238 36 K HN 0.937 nan 8.250 nan 0.000 0.428 37 Q N 3.766 123.059 119.800 -0.846 0.000 2.400 37 Q HA 0.295 4.635 4.340 0.000 0.000 0.255 37 Q C -1.485 174.203 176.000 -0.520 0.000 1.008 37 Q CA -0.516 54.996 55.803 -0.485 0.000 0.841 37 Q CB 0.484 29.108 28.738 -0.189 0.000 1.220 37 Q HN 0.342 nan 8.270 nan 0.000 0.474 38 F N 2.098 121.920 119.950 -0.212 0.000 2.377 38 F HA 0.376 4.903 4.527 0.000 0.000 0.328 38 F C 0.366 175.936 175.800 -0.383 0.000 1.094 38 F CA -0.396 57.386 58.000 -0.363 0.000 1.093 38 F CB 1.245 40.017 39.000 -0.380 0.000 1.214 38 F HN 0.543 nan 8.300 nan 0.000 0.518 39 H N 3.300 121.999 119.070 -0.618 0.000 3.240 39 H HA 0.340 4.896 4.556 0.000 0.000 0.326 39 H C -1.609 173.326 175.328 -0.656 0.000 1.015 39 H CA -1.312 54.452 56.048 -0.474 0.000 1.504 39 H CB 0.279 29.904 29.762 -0.229 0.000 1.754 39 H HN 0.419 nan 8.280 nan 0.000 0.505 40 F N 2.479 122.533 119.950 0.172 0.000 2.452 40 F HA 0.411 4.938 4.527 0.000 0.000 0.353 40 F C 1.990 177.863 175.800 0.121 0.000 1.089 40 F CA -0.853 57.199 58.000 0.088 0.000 1.080 40 F CB 0.880 39.841 39.000 -0.066 0.000 1.399 40 F HN 0.312 nan 8.300 nan 0.000 0.492 41 K N -0.782 119.778 120.400 0.268 0.000 2.098 41 K HA -0.029 4.291 4.320 0.000 0.000 0.203 41 K C -0.338 176.314 176.600 0.087 0.000 1.051 41 K CA 1.235 57.623 56.287 0.169 0.000 0.957 41 K CB -0.026 32.551 32.500 0.128 0.000 0.738 41 K HN 0.733 nan 8.250 nan 0.000 0.447 42 D N -2.526 117.858 120.400 -0.027 0.000 2.744 42 D HA -0.029 4.611 4.640 0.000 0.000 0.304 42 D C 0.245 176.326 176.300 -0.364 0.000 1.179 42 D CA -0.704 53.195 54.000 -0.168 0.000 1.024 42 D CB 0.037 40.885 40.800 0.080 0.000 1.453 42 D HN -0.157 nan 8.370 nan 0.000 0.529 43 F N 0.593 120.253 119.950 -0.484 0.000 2.367 43 F HA 0.050 4.577 4.527 0.000 0.000 0.298 43 F C 1.820 177.569 175.800 -0.085 0.000 1.094 43 F CA 0.892 58.732 58.000 -0.266 0.000 1.409 43 F CB -0.330 38.679 39.000 0.016 0.000 1.064 43 F HN 0.365 nan 8.300 nan 0.000 0.528 44 N N 0.765 119.415 118.700 -0.084 0.000 2.018 44 N HA -0.258 4.482 4.740 0.000 0.000 0.196 44 N C 2.073 177.437 175.510 -0.244 0.000 1.043 44 N CA 1.595 54.553 53.050 -0.153 0.000 0.856 44 N CB -0.187 38.277 38.487 -0.038 0.000 1.042 44 N HN 0.173 nan 8.380 nan 0.000 0.423 45 R N 0.597 120.953 120.500 -0.239 0.000 2.096 45 R HA 0.023 4.363 4.340 0.000 0.000 0.235 45 R C 2.161 178.078 176.300 -0.639 0.000 1.127 45 R CA 1.419 57.310 56.100 -0.347 0.000 0.968 45 R CB -0.565 29.581 30.300 -0.257 0.000 0.861 45 R HN 0.331 nan 8.270 nan 0.000 0.440 46 A N -0.623 121.847 122.820 -0.583 0.000 1.840 46 A HA -0.137 4.183 4.320 0.000 0.000 0.214 46 A C 2.031 179.366 177.584 -0.415 0.000 1.198 46 A CA 1.150 52.853 52.037 -0.557 0.000 0.608 46 A CB -0.794 18.117 19.000 -0.148 0.000 0.839 46 A HN 0.364 nan 8.150 nan 0.000 0.443 47 F N 1.281 120.811 119.950 -0.700 0.000 2.171 47 F HA -0.023 4.504 4.527 0.000 0.000 0.300 47 F C 2.374 177.936 175.800 -0.396 0.000 1.090 47 F CA 1.182 58.796 58.000 -0.645 0.000 1.293 47 F CB -0.631 37.805 39.000 -0.941 0.000 1.013 47 F HN 0.226 nan 8.300 nan 0.000 0.486 48 G N -0.310 108.295 108.800 -0.325 0.000 2.469 48 G HA2 -0.377 3.583 3.960 0.000 0.000 0.219 48 G HA3 -0.377 3.583 3.960 0.000 0.000 0.219 48 G C 1.654 176.406 174.900 -0.247 0.000 1.150 48 G CA 1.078 46.028 45.100 -0.250 0.000 0.763 48 G HN 0.494 nan 8.290 nan 0.000 0.561 49 F N 0.621 120.286 119.950 -0.475 0.000 2.234 49 F HA 0.222 4.749 4.527 0.000 0.000 0.296 49 F C 2.598 178.231 175.800 -0.278 0.000 1.089 49 F CA 1.113 58.884 58.000 -0.381 0.000 1.343 49 F CB -0.023 38.654 39.000 -0.538 0.000 1.040 49 F HN 0.078 nan 8.300 nan 0.000 0.498 50 M N 0.289 119.564 119.600 -0.542 0.000 2.159 50 M HA -0.180 4.300 4.480 0.000 0.000 0.263 50 M C 2.047 178.059 176.300 -0.480 0.000 1.063 50 M CA 2.128 57.032 55.300 -0.661 0.000 1.110 50 M CB -0.733 31.256 32.600 -1.018 0.000 1.374 50 M HN 0.093 nan 8.290 nan 0.000 0.411 51 T N 0.708 114.891 114.554 -0.619 0.000 2.684 51 T HA -0.174 4.176 4.350 0.000 0.000 0.267 51 T C 1.677 176.287 174.700 -0.149 0.000 1.036 51 T CA 1.699 63.580 62.100 -0.366 0.000 1.148 51 T CB -0.325 68.372 68.868 -0.285 0.000 0.863 51 T HN 0.475 nan 8.240 nan 0.000 0.436 52 R N 0.730 121.163 120.500 -0.111 0.000 2.193 52 R HA 0.116 4.456 4.340 0.000 0.000 0.213 52 R C 2.230 178.614 176.300 0.140 0.000 1.055 52 R CA 0.575 56.694 56.100 0.032 0.000 0.995 52 R CB -0.584 29.766 30.300 0.084 0.000 0.893 52 R HN 0.246 nan 8.270 nan 0.000 0.459 53 V N 1.507 121.448 119.914 0.046 0.000 2.488 53 V HA -0.087 4.033 4.120 0.000 0.000 0.246 53 V C 2.483 178.606 176.094 0.049 0.000 1.046 53 V CA 1.757 64.121 62.300 0.107 0.000 1.053 53 V CB -0.339 31.440 31.823 -0.073 0.000 0.679 53 V HN 0.434 nan 8.190 nan 0.000 0.458 54 A N 0.877 123.761 122.820 0.105 0.000 2.015 54 A HA 0.002 4.323 4.320 0.000 0.000 0.219 54 A C 1.698 179.304 177.584 0.035 0.000 1.163 54 A CA 1.362 53.470 52.037 0.118 0.000 0.646 54 A CB -0.453 18.638 19.000 0.152 0.000 0.806 54 A HN 0.678 nan 8.150 nan 0.000 0.448 55 L N -3.954 117.264 121.223 -0.008 0.000 3.084 55 L HA 0.677 5.018 4.340 0.000 0.000 0.238 55 L C 0.413 177.214 176.870 -0.116 0.000 1.327 55 L CA 0.044 54.863 54.840 -0.035 0.000 1.094 55 L CB 0.906 42.957 42.059 -0.015 0.000 1.477 55 L HN 0.121 nan 8.230 nan 0.000 0.514 56 Q N 0.050 119.736 119.800 -0.190 0.000 2.201 56 Q HA 0.345 4.685 4.340 0.000 0.000 0.200 56 Q C 1.790 177.623 176.000 -0.278 0.000 0.710 56 Q CA 1.176 56.757 55.803 -0.371 0.000 0.865 56 Q CB -0.103 28.136 28.738 -0.833 0.000 1.271 56 Q HN 0.397 nan 8.270 nan 0.000 0.435 57 A N 1.333 124.037 122.820 -0.193 0.000 1.865 57 A HA -0.209 4.111 4.320 0.000 0.000 0.217 57 A C 1.824 179.309 177.584 -0.165 0.000 1.191 57 A CA 1.871 53.810 52.037 -0.163 0.000 0.623 57 A CB -0.553 18.424 19.000 -0.038 0.000 0.826 57 A HN 0.435 nan 8.150 nan 0.000 0.444 58 E N -0.644 119.544 120.200 -0.020 0.000 2.072 58 E HA -0.200 4.150 4.350 0.000 0.000 0.191 58 E C 2.103 178.672 176.600 -0.052 0.000 0.985 58 E CA 1.535 57.952 56.400 0.028 0.000 0.801 58 E CB -0.161 29.584 29.700 0.076 0.000 0.750 58 E HN 0.566 nan 8.360 nan 0.000 0.452 59 K N 1.204 121.544 120.400 -0.099 0.000 2.057 59 K HA -0.086 4.234 4.320 0.000 0.000 0.207 59 K C 2.057 178.582 176.600 -0.125 0.000 1.049 59 K CA 0.956 57.176 56.287 -0.112 0.000 0.931 59 K CB -0.279 32.131 32.500 -0.150 0.000 0.714 59 K HN 0.056 nan 8.250 nan 0.000 0.440 60 L N -0.355 120.769 121.223 -0.164 0.000 2.179 60 L HA 0.007 4.348 4.340 0.000 0.000 0.208 60 L C 0.187 176.983 176.870 -0.124 0.000 1.096 60 L CA 0.825 55.574 54.840 -0.151 0.000 0.779 60 L CB -0.280 41.671 42.059 -0.180 0.000 0.922 60 L HN 0.377 nan 8.230 nan 0.000 0.443 61 D N -0.310 119.989 120.400 -0.170 0.000 2.778 61 D HA -0.257 4.383 4.640 0.000 0.000 0.246 61 D C -0.295 175.864 176.300 -0.235 0.000 1.107 61 D CA 0.501 54.379 54.000 -0.204 0.000 0.732 61 D CB -1.032 39.722 40.800 -0.077 0.000 1.055 61 D HN 0.449 nan 8.370 nan 0.000 0.429 62 H N 0.146 118.883 119.070 -0.556 0.000 3.275 62 H HA 0.373 4.929 4.556 0.000 0.000 0.326 62 H C -0.814 174.163 175.328 -0.586 0.000 1.096 62 H CA -0.639 55.129 56.048 -0.468 0.000 1.579 62 H CB 0.543 30.151 29.762 -0.257 0.000 1.834 62 H HN 0.239 nan 8.280 nan 0.000 0.510 63 H N 4.227 123.160 119.070 -0.229 0.000 2.481 63 H HA 0.366 4.922 4.556 0.000 0.000 0.339 63 H C -1.978 173.180 175.328 -0.284 0.000 1.131 63 H CA -1.746 54.158 56.048 -0.239 0.000 1.301 63 H CB 0.519 30.165 29.762 -0.193 0.000 1.476 63 H HN 0.464 nan 8.280 nan 0.000 0.529 64 P HA 0.164 nan 4.420 nan 0.000 0.284 64 P C -0.900 176.251 177.300 -0.248 0.000 1.292 64 P CA -0.886 62.048 63.100 -0.277 0.000 0.800 64 P CB 1.026 32.415 31.700 -0.518 0.000 1.188 65 E N 0.129 120.300 120.200 -0.048 0.000 2.255 65 E HA 0.387 4.737 4.350 0.000 0.000 0.245 65 E C -0.974 175.833 176.600 0.345 0.000 0.909 65 E CA -0.702 55.767 56.400 0.115 0.000 0.747 65 E CB 0.271 30.061 29.700 0.151 0.000 1.215 65 E HN 0.343 nan 8.360 nan 0.000 0.424 66 W N 2.851 124.304 121.300 0.255 0.000 2.820 66 W HA 0.757 5.417 4.660 0.000 0.000 0.350 66 W C -1.478 175.245 176.519 0.340 0.000 1.116 66 W CA -2.429 55.116 57.345 0.332 0.000 1.146 66 W CB 0.084 29.718 29.460 0.290 0.000 1.433 66 W HN 0.351 nan 8.180 nan 0.000 0.561 67 F N 2.261 122.462 119.950 0.419 0.000 2.565 67 F HA 0.607 5.134 4.527 0.000 0.000 0.313 67 F C -1.179 174.732 175.800 0.184 0.000 1.091 67 F CA -1.362 56.774 58.000 0.227 0.000 0.915 67 F CB 1.754 40.861 39.000 0.180 0.000 1.208 67 F HN 0.652 nan 8.300 nan 0.000 0.453 68 N N 4.039 122.389 118.700 -0.582 0.000 2.329 68 N HA 0.654 5.394 4.740 0.000 0.000 0.282 68 N C -1.519 173.764 175.510 -0.379 0.000 1.198 68 N CA -0.832 52.071 53.050 -0.245 0.000 0.790 68 N CB 2.487 40.935 38.487 -0.064 0.000 1.579 68 N HN 0.396 nan 8.380 nan 0.000 0.475 69 V N 1.051 120.914 119.914 -0.085 0.000 4.262 69 V HA 0.135 4.255 4.120 0.000 0.000 0.188 69 V C 0.843 176.964 176.094 0.044 0.000 1.073 69 V CA 0.188 62.462 62.300 -0.042 0.000 1.445 69 V CB -1.127 30.744 31.823 0.079 0.000 1.904 69 V HN 0.784 nan 8.190 nan 0.000 0.449 70 Y N 2.928 123.224 120.300 -0.007 0.000 2.304 70 Y HA 0.204 4.754 4.550 0.000 0.000 0.265 70 Y C 1.323 177.379 175.900 0.260 0.000 1.074 70 Y CA 1.333 59.441 58.100 0.012 0.000 1.102 70 Y CB -0.356 38.103 38.460 -0.001 0.000 1.037 70 Y HN 0.548 nan 8.280 nan 0.000 0.484 71 N N 1.137 119.713 118.700 -0.205 0.000 2.535 71 N HA 0.160 4.900 4.740 0.000 0.000 0.294 71 N C -1.754 173.750 175.510 -0.010 0.000 1.408 71 N CA -0.394 52.539 53.050 -0.195 0.000 0.927 71 N CB -0.099 38.132 38.487 -0.427 0.000 1.276 71 N HN 0.511 nan 8.380 nan 0.000 0.505 72 K N -0.904 119.547 120.400 0.085 0.000 2.550 72 K HA 0.407 4.727 4.320 0.000 0.000 0.252 72 K C -1.726 175.042 176.600 0.280 0.000 0.943 72 K CA -0.805 55.535 56.287 0.088 0.000 0.806 72 K CB 1.743 34.188 32.500 -0.092 0.000 1.289 72 K HN -0.128 nan 8.250 nan 0.000 0.435 73 V N 2.556 122.716 119.914 0.409 0.000 2.378 73 V HA 0.215 4.335 4.120 0.000 0.000 0.288 73 V C -0.480 175.956 176.094 0.569 0.000 1.016 73 V CA -0.799 61.808 62.300 0.512 0.000 0.840 73 V CB 0.726 32.950 31.823 0.669 0.000 0.994 73 V HN 0.896 nan 8.190 nan 0.000 0.431 74 H N 5.558 124.926 119.070 0.497 0.000 2.604 74 H HA 0.626 5.183 4.556 0.000 0.000 0.306 74 H C -0.704 174.933 175.328 0.514 0.000 1.075 74 H CA -0.440 55.862 56.048 0.424 0.000 1.357 74 H CB 0.775 30.730 29.762 0.321 0.000 1.426 74 H HN 0.606 nan 8.280 nan 0.000 0.470 75 I N 5.005 125.799 120.570 0.374 0.000 2.441 75 I HA 0.223 4.393 4.170 0.000 0.000 0.295 75 I C -0.193 176.250 176.117 0.542 0.000 0.994 75 I CA -0.599 61.037 61.300 0.560 0.000 1.144 75 I CB 2.081 40.463 38.000 0.637 0.000 1.314 75 I HN 0.615 nan 8.210 nan 0.000 0.445 76 T N 6.752 121.641 114.554 0.558 0.000 2.876 76 T HA 0.705 5.055 4.350 0.000 0.000 0.289 76 T C -0.625 174.308 174.700 0.387 0.000 1.014 76 T CA -0.450 61.966 62.100 0.527 0.000 0.986 76 T CB 1.589 70.701 68.868 0.408 0.000 1.021 76 T HN 0.259 nan 8.240 nan 0.000 0.458 77 L N 2.591 124.027 121.223 0.355 0.000 2.386 77 L HA 0.829 5.169 4.340 0.000 0.000 0.271 77 L C -0.215 176.772 176.870 0.195 0.000 0.993 77 L CA -0.711 54.267 54.840 0.229 0.000 0.819 77 L CB 2.171 44.340 42.059 0.184 0.000 1.294 77 L HN 0.682 nan 8.230 nan 0.000 0.414 78 S N 0.755 116.555 115.700 0.167 0.000 2.556 78 S HA 0.611 5.081 4.470 0.000 0.000 0.271 78 S C -0.656 174.046 174.600 0.170 0.000 1.135 78 S CA -0.589 57.705 58.200 0.156 0.000 0.858 78 S CB 2.050 65.327 63.200 0.129 0.000 1.114 78 S HN 0.480 nan 8.310 nan 0.000 0.468 79 T N 2.442 117.104 114.554 0.180 0.000 2.910 79 T HA 0.292 4.642 4.350 0.000 0.000 0.293 79 T C 0.620 175.395 174.700 0.125 0.000 1.015 79 T CA 0.144 62.366 62.100 0.203 0.000 1.094 79 T CB 0.810 69.778 68.868 0.167 0.000 0.968 79 T HN 0.885 nan 8.240 nan 0.000 0.521 80 H N 1.175 120.254 119.070 0.016 0.000 2.460 80 H HA 0.202 4.758 4.556 0.000 0.000 0.297 80 H C 2.018 177.354 175.328 0.014 0.000 1.023 80 H CA 1.217 57.268 56.048 0.005 0.000 1.321 80 H CB 0.155 29.906 29.762 -0.019 0.000 1.455 80 H HN 0.771 nan 8.280 nan 0.000 0.539 81 E N 0.645 120.798 120.200 -0.078 0.000 2.055 81 E HA -0.298 4.052 4.350 0.000 0.000 0.209 81 E C 1.913 178.422 176.600 -0.151 0.000 1.036 81 E CA 2.724 59.066 56.400 -0.095 0.000 0.849 81 E CB -0.354 29.358 29.700 0.019 0.000 0.767 81 E HN 0.629 nan 8.360 nan 0.000 0.461 82 C N -0.832 118.418 119.300 -0.085 0.000 7.308 82 C HA 0.585 5.045 4.460 0.000 0.000 0.282 82 C C 2.078 177.003 174.990 -0.108 0.000 1.251 82 C CA 0.882 59.856 59.018 -0.073 0.000 1.960 82 C CB -0.492 27.229 27.740 -0.031 0.000 1.904 82 C HN 0.599 nan 8.230 nan 0.000 0.355 83 A N -1.135 121.647 122.820 -0.062 0.000 2.383 83 A HA 0.566 4.886 4.320 0.000 0.000 0.217 83 A C 0.386 177.970 177.584 0.000 0.000 2.814 83 A CA 0.845 52.846 52.037 -0.061 0.000 1.533 83 A CB -0.902 18.064 19.000 -0.057 0.000 0.389 83 A HN 1.656 nan 8.150 nan 0.000 0.541 84 G N -0.527 108.283 108.800 0.017 0.000 3.000 84 G HA2 0.536 4.496 3.960 0.000 0.000 0.170 84 G HA3 0.536 4.496 3.960 0.000 0.000 0.170 84 G C -0.581 174.347 174.900 0.047 0.000 1.160 84 G CA -0.467 44.655 45.100 0.037 0.000 0.945 84 G HN 0.341 nan 8.290 nan 0.000 0.593 85 L N 0.874 122.118 121.223 0.036 0.000 2.475 85 L HA 0.578 4.918 4.340 0.000 0.000 0.253 85 L C 0.750 177.623 176.870 0.004 0.000 1.198 85 L CA 0.120 54.974 54.840 0.024 0.000 0.814 85 L CB 1.356 43.421 42.059 0.009 0.000 1.134 85 L HN 0.759 nan 8.230 nan 0.000 0.478 86 S N -1.176 114.512 115.700 -0.021 0.000 2.595 86 S HA 0.159 4.629 4.470 0.000 0.000 0.270 86 S C 0.290 174.834 174.600 -0.093 0.000 1.145 86 S CA -0.800 57.373 58.200 -0.046 0.000 0.825 86 S CB 1.226 64.407 63.200 -0.031 0.000 1.107 86 S HN 0.635 nan 8.310 nan 0.000 0.461 87 E N 1.784 121.927 120.200 -0.095 0.000 2.086 87 E HA -0.238 4.112 4.350 0.000 0.000 0.205 87 E C 1.953 178.450 176.600 -0.173 0.000 1.027 87 E CA 1.838 58.170 56.400 -0.114 0.000 0.830 87 E CB -0.424 29.217 29.700 -0.097 0.000 0.751 87 E HN 0.636 nan 8.360 nan 0.000 0.456 88 R N 0.653 121.011 120.500 -0.236 0.000 2.119 88 R HA -0.184 4.157 4.340 0.000 0.000 0.246 88 R C 2.037 178.037 176.300 -0.501 0.000 1.146 88 R CA 1.672 57.513 56.100 -0.431 0.000 0.962 88 R CB -0.341 29.580 30.300 -0.631 0.000 0.863 88 R HN 0.262 nan 8.270 nan 0.000 0.442 89 D N 0.658 120.847 120.400 -0.352 0.000 2.077 89 D HA -0.102 4.538 4.640 0.000 0.000 0.196 89 D C 2.027 178.195 176.300 -0.220 0.000 0.986 89 D CA 0.868 54.742 54.000 -0.209 0.000 0.829 89 D CB -0.202 40.560 40.800 -0.063 0.000 0.983 89 D HN 0.051 nan 8.370 nan 0.000 0.453 90 I N 1.752 122.206 120.570 -0.194 0.000 2.300 90 I HA -0.282 3.888 4.170 0.000 0.000 0.252 90 I C 2.130 178.138 176.117 -0.181 0.000 1.119 90 I CA 1.104 62.288 61.300 -0.193 0.000 1.384 90 I CB -0.768 37.151 38.000 -0.136 0.000 1.062 90 I HN 0.145 nan 8.210 nan 0.000 0.426 91 N N 0.561 119.162 118.700 -0.165 0.000 2.092 91 N HA -0.176 4.565 4.740 0.000 0.000 0.189 91 N C 1.935 177.396 175.510 -0.080 0.000 1.040 91 N CA 0.943 53.919 53.050 -0.124 0.000 0.845 91 N CB 0.053 38.442 38.487 -0.164 0.000 1.017 91 N HN 0.153 nan 8.380 nan 0.000 0.426 92 L N 1.532 122.680 121.223 -0.124 0.000 2.131 92 L HA 0.017 4.357 4.340 0.000 0.000 0.210 92 L C 2.178 179.062 176.870 0.024 0.000 1.092 92 L CA 1.485 56.301 54.840 -0.040 0.000 0.759 92 L CB -0.827 41.190 42.059 -0.070 0.000 0.903 92 L HN 0.137 nan 8.230 nan 0.000 0.435 93 A N -1.423 121.303 122.820 -0.157 0.000 1.929 93 A HA -0.120 4.200 4.320 0.000 0.000 0.216 93 A C 2.326 179.841 177.584 -0.115 0.000 1.176 93 A CA 1.635 53.464 52.037 -0.346 0.000 0.628 93 A CB -0.787 17.640 19.000 -0.956 0.000 0.816 93 A HN 0.530 nan 8.150 nan 0.000 0.444 94 S N -0.680 114.970 115.700 -0.084 0.000 2.368 94 S HA -0.155 4.315 4.470 0.000 0.000 0.225 94 S C 1.688 176.344 174.600 0.094 0.000 1.030 94 S CA 1.459 59.665 58.200 0.011 0.000 0.999 94 S CB -0.591 62.607 63.200 -0.004 0.000 0.844 94 S HN 0.636 nan 8.310 nan 0.000 0.459 95 F N 3.160 123.110 119.950 0.000 0.000 2.095 95 F HA -0.136 4.391 4.527 0.000 0.000 0.298 95 F C 1.906 177.755 175.800 0.081 0.000 1.104 95 F CA 1.157 59.170 58.000 0.022 0.000 1.232 95 F CB -0.372 38.617 39.000 -0.018 0.000 0.987 95 F HN 0.059 nan 8.300 nan 0.000 0.475 96 I N 0.502 121.188 120.570 0.195 0.000 2.087 96 I HA -0.320 3.850 4.170 0.000 0.000 0.240 96 I C 2.292 178.510 176.117 0.167 0.000 1.054 96 I CA 1.765 63.175 61.300 0.183 0.000 1.311 96 I CB -1.506 36.761 38.000 0.445 0.000 1.024 96 I HN 0.217 nan 8.210 nan 0.000 0.402 97 E N 1.091 121.470 120.200 0.300 0.000 2.233 97 E HA -0.258 4.092 4.350 0.000 0.000 0.199 97 E C 2.152 178.807 176.600 0.092 0.000 1.004 97 E CA 1.542 58.115 56.400 0.288 0.000 0.819 97 E CB -0.267 29.639 29.700 0.344 0.000 0.738 97 E HN 0.737 nan 8.360 nan 0.000 0.478 98 Q N 0.044 119.808 119.800 -0.060 0.000 2.096 98 Q HA -0.030 4.310 4.340 0.000 0.000 0.197 98 Q C 2.380 178.303 176.000 -0.129 0.000 0.964 98 Q CA 1.101 56.837 55.803 -0.110 0.000 0.838 98 Q CB -0.416 28.239 28.738 -0.138 0.000 0.906 98 Q HN 0.035 nan 8.270 nan 0.000 0.444 99 V N 2.213 121.984 119.914 -0.237 0.000 2.233 99 V HA -0.318 3.802 4.120 0.000 0.000 0.247 99 V C 2.567 178.703 176.094 0.070 0.000 1.050 99 V CA 2.061 64.294 62.300 -0.113 0.000 1.010 99 V CB -1.197 30.525 31.823 -0.168 0.000 0.637 99 V HN 0.531 nan 8.190 nan 0.000 0.444 100 A N -0.745 122.148 122.820 0.122 0.000 2.042 100 A HA -0.201 4.119 4.320 0.000 0.000 0.222 100 A C 2.392 179.995 177.584 0.032 0.000 1.167 100 A CA 2.194 54.193 52.037 -0.064 0.000 0.649 100 A CB -0.697 18.185 19.000 -0.196 0.000 0.809 100 A HN 0.345 nan 8.150 nan 0.000 0.457 101 V N 0.411 120.347 119.914 0.037 0.000 2.283 101 V HA -0.235 3.885 4.120 0.000 0.000 0.243 101 V C 3.025 179.132 176.094 0.020 0.000 1.039 101 V CA 2.358 64.676 62.300 0.030 0.000 1.016 101 V CB -0.653 31.183 31.823 0.022 0.000 0.650 101 V HN 0.886 nan 8.190 nan 0.000 0.449 102 S N 0.076 115.780 115.700 0.006 0.000 2.380 102 S HA -0.361 4.109 4.470 0.000 0.000 0.229 102 S C 1.843 176.446 174.600 0.004 0.000 1.050 102 S CA 2.421 60.621 58.200 -0.000 0.000 1.100 102 S CB -0.619 62.575 63.200 -0.011 0.000 0.984 102 S HN 0.391 nan 8.310 nan 0.000 0.434 103 M N 2.235 121.835 119.600 0.001 0.000 2.494 103 M HA 0.069 4.549 4.480 0.000 0.000 0.270 103 M C 1.612 177.959 176.300 0.078 0.000 1.092 103 M CA 1.685 56.987 55.300 0.003 0.000 1.085 103 M CB -1.650 30.872 32.600 -0.129 0.000 1.211 103 M HN 0.499 nan 8.290 nan 0.000 0.481 104 T N 0.000 114.661 114.554 0.178 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.170 62.100 0.116 0.000 1.349 104 T CB 0.000 68.886 68.868 0.031 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658