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 1clp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS XYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcXGENNS cLKELcEcDK DATA SEQUENCE AVAIcLRENL NTYNKKYRYY LKPLcXXKKA DAc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.725 174.600 0.209 0.000 1.055 1 S CA 0.000 58.305 58.200 0.176 0.000 1.107 1 S CB 0.000 63.255 63.200 0.091 0.000 0.593 2 L N 1.169 122.525 121.223 0.220 0.000 2.376 2 L HA 0.191 4.532 4.340 0.001 0.000 0.219 2 L C 1.546 178.485 176.870 0.116 0.000 1.133 2 L CA 0.947 55.880 54.840 0.154 0.000 0.816 2 L CB -0.411 41.706 42.059 0.097 0.000 0.933 2 L HN 0.789 nan 8.230 nan 0.000 0.449 3 F N 0.129 120.077 119.950 -0.004 0.000 2.234 3 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 3 F C 2.330 178.110 175.800 -0.033 0.000 1.087 3 F CA 1.124 59.111 58.000 -0.021 0.000 1.340 3 F CB -0.109 38.869 39.000 -0.036 0.000 1.031 3 F HN 0.072 nan 8.300 nan 0.000 0.500 4 E N -0.168 120.100 120.200 0.112 0.000 2.042 4 E HA -0.111 4.239 4.350 0.001 0.000 0.189 4 E C 2.031 178.657 176.600 0.045 0.000 0.974 4 E CA 0.553 56.969 56.400 0.027 0.000 0.806 4 E CB -0.664 28.867 29.700 -0.281 0.000 0.769 4 E HN 0.122 nan 8.360 nan 0.000 0.451 5 L N 0.946 122.210 121.223 0.069 0.000 1.997 5 L HA -0.219 4.122 4.340 0.001 0.000 0.227 5 L C 2.102 178.946 176.870 -0.044 0.000 1.087 5 L CA 2.711 57.571 54.840 0.033 0.000 0.797 5 L CB -1.335 40.773 42.059 0.080 0.000 0.902 5 L HN 0.238 nan 8.230 nan 0.000 0.441 6 G N -1.051 107.732 108.800 -0.028 0.000 2.469 6 G HA2 -0.332 3.629 3.960 0.001 0.000 0.219 6 G HA3 -0.332 3.629 3.960 0.001 0.000 0.219 6 G C 1.736 176.602 174.900 -0.058 0.000 1.150 6 G CA 0.941 46.009 45.100 -0.053 0.000 0.763 6 G HN 0.464 nan 8.290 nan 0.000 0.561 7 K N -0.319 120.071 120.400 -0.018 0.000 2.032 7 K HA -0.078 4.242 4.320 0.001 0.000 0.209 7 K C 2.724 179.281 176.600 -0.071 0.000 1.048 7 K CA 1.533 57.818 56.287 -0.003 0.000 0.927 7 K CB -0.260 32.316 32.500 0.127 0.000 0.712 7 K HN 0.368 nan 8.250 nan 0.000 0.441 8 M N 0.169 119.688 119.600 -0.135 0.000 2.067 8 M HA -0.173 4.307 4.480 0.001 0.000 0.260 8 M C 2.298 178.501 176.300 -0.161 0.000 1.069 8 M CA 1.566 56.739 55.300 -0.211 0.000 1.117 8 M CB -0.429 31.989 32.600 -0.303 0.000 1.334 8 M HN 0.105 nan 8.290 nan 0.000 0.407 9 I N 0.488 120.959 120.570 -0.164 0.000 2.264 9 I HA -0.282 3.888 4.170 0.001 0.000 0.248 9 I C 2.467 178.501 176.117 -0.138 0.000 1.111 9 I CA 1.075 62.266 61.300 -0.182 0.000 1.382 9 I CB -0.253 37.609 38.000 -0.230 0.000 1.060 9 I HN 0.295 nan 8.210 nan 0.000 0.418 10 L N 0.152 121.303 121.223 -0.119 0.000 2.156 10 L HA -0.185 4.155 4.340 0.001 0.000 0.208 10 L C 2.421 179.202 176.870 -0.148 0.000 1.095 10 L CA 1.537 56.314 54.840 -0.105 0.000 0.770 10 L CB -0.363 41.643 42.059 -0.089 0.000 0.914 10 L HN 0.192 nan 8.230 nan 0.000 0.439 11 Q N -0.432 119.234 119.800 -0.223 0.000 1.965 11 Q HA -0.176 4.164 4.340 0.001 0.000 0.200 11 Q C 2.156 178.047 176.000 -0.181 0.000 0.981 11 Q CA 1.766 57.336 55.803 -0.388 0.000 0.834 11 Q CB -0.268 28.018 28.738 -0.753 0.000 0.900 11 Q HN 0.501 nan 8.270 nan 0.000 0.426 12 E N 0.094 120.262 120.200 -0.054 0.000 2.031 12 E HA -0.142 4.209 4.350 0.001 0.000 0.193 12 E C 2.052 178.659 176.600 0.011 0.000 0.994 12 E CA 1.436 57.881 56.400 0.075 0.000 0.800 12 E CB -0.232 29.496 29.700 0.047 0.000 0.752 12 E HN 0.258 nan 8.360 nan 0.000 0.447 13 T N -1.156 113.366 114.554 -0.053 0.000 2.985 13 T HA 0.058 4.408 4.350 0.001 0.000 0.266 13 T C 1.236 175.916 174.700 -0.033 0.000 1.076 13 T CA 1.169 63.240 62.100 -0.049 0.000 1.135 13 T CB -0.020 68.799 68.868 -0.082 0.000 0.890 13 T HN 0.484 nan 8.240 nan 0.000 0.480 14 G N 1.410 110.184 108.800 -0.044 0.000 2.205 14 G HA2 -0.231 3.729 3.960 0.001 0.000 0.261 14 G HA3 -0.231 3.729 3.960 0.001 0.000 0.261 14 G C 0.223 175.099 174.900 -0.040 0.000 0.980 14 G CA 0.321 45.396 45.100 -0.041 0.000 0.632 14 G HN 0.458 nan 8.290 nan 0.000 0.533 15 K N 0.422 120.805 120.400 -0.028 0.000 2.245 15 K HA 0.335 4.656 4.320 0.001 0.000 0.234 15 K C -0.020 176.581 176.600 0.001 0.000 1.021 15 K CA -0.747 55.529 56.287 -0.018 0.000 0.898 15 K CB 0.988 33.479 32.500 -0.015 0.000 1.163 15 K HN 0.291 nan 8.250 nan 0.000 0.459 16 N N 2.170 120.875 118.700 0.009 0.000 2.422 16 N HA 0.078 4.819 4.740 0.001 0.000 0.264 16 N C -1.964 173.581 175.510 0.058 0.000 1.063 16 N CA -1.381 51.680 53.050 0.017 0.000 0.959 16 N CB 1.153 39.648 38.487 0.014 0.000 1.087 16 N HN 0.063 nan 8.380 nan 0.000 0.483 17 P HA -0.004 nan 4.420 nan 0.000 0.230 17 P C 0.619 177.992 177.300 0.121 0.000 1.158 17 P CA 0.677 63.832 63.100 0.092 0.000 0.769 17 P CB 0.231 31.936 31.700 0.009 0.000 0.807 18 A N 0.042 122.915 122.820 0.088 0.000 1.956 18 A HA -0.021 4.299 4.320 0.001 0.000 0.212 18 A C 2.204 179.876 177.584 0.147 0.000 1.188 18 A CA 1.144 53.245 52.037 0.106 0.000 0.675 18 A CB -0.592 18.451 19.000 0.071 0.000 0.845 18 A HN 0.133 nan 8.150 nan 0.000 0.455 19 K N -0.539 119.936 120.400 0.125 0.000 2.305 19 K HA 0.156 4.476 4.320 0.001 0.000 0.199 19 K C 0.950 177.588 176.600 0.063 0.000 1.047 19 K CA 0.865 57.239 56.287 0.145 0.000 0.976 19 K CB -0.047 32.524 32.500 0.118 0.000 0.765 19 K HN 0.319 nan 8.250 nan 0.000 0.474 23 G N 1.305 110.242 108.800 0.227 0.000 2.442 23 G HA2 0.128 4.088 3.960 0.001 0.000 0.219 23 G HA3 0.128 4.088 3.960 0.001 0.000 0.219 23 G C 0.766 175.793 174.900 0.211 0.000 1.141 23 G CA 1.073 46.291 45.100 0.196 0.000 0.763 23 G HN 0.470 nan 8.290 nan 0.000 0.554 24 A N -1.275 121.680 122.820 0.225 0.000 3.307 24 A HA 0.507 4.828 4.320 0.001 0.000 0.289 24 A C -1.346 176.340 177.584 0.171 0.000 1.138 24 A CA -0.550 51.624 52.037 0.228 0.000 0.860 24 A CB 0.254 19.444 19.000 0.317 0.000 1.318 24 A HN 0.321 nan 8.150 nan 0.000 0.551 25 Y N 1.467 121.782 120.300 0.026 0.000 2.575 25 Y HA 0.526 5.077 4.550 0.000 0.000 0.326 25 Y C 0.500 176.364 175.900 -0.060 0.000 0.979 25 Y CA 0.208 58.275 58.100 -0.054 0.000 1.286 25 Y CB 0.568 38.969 38.460 -0.098 0.000 1.093 25 Y HN 1.669 nan 8.280 nan 0.000 0.501 26 G N 2.631 111.328 108.800 -0.172 0.000 2.610 26 G HA2 -0.253 3.708 3.960 0.001 0.000 0.304 26 G HA3 -0.253 3.708 3.960 0.001 0.000 0.304 26 G C 0.686 175.571 174.900 -0.025 0.000 1.309 26 G CA -0.518 44.378 45.100 -0.339 0.000 0.906 26 G HN 0.733 nan 8.290 nan 0.000 0.521 27 c N 0.106 118.675 118.600 -0.051 0.000 2.436 27 c HA 0.001 4.571 4.570 0.001 0.000 0.277 27 c C 2.747 176.915 174.090 0.130 0.000 1.241 27 c CA 1.824 58.214 56.329 0.101 0.000 1.721 27 c CB -1.384 41.161 42.510 0.059 0.000 2.043 27 c HN 0.670 nan 8.230 nan 0.000 0.472 28 N N -0.486 118.298 118.700 0.141 0.000 2.258 28 N HA 0.023 4.763 4.740 0.001 0.000 0.183 28 N C 0.744 176.344 175.510 0.150 0.000 1.029 28 N CA 0.698 53.846 53.050 0.163 0.000 0.857 28 N CB -0.526 38.094 38.487 0.221 0.000 1.008 28 N HN 0.424 nan 8.380 nan 0.000 0.433 29 c N 0.933 119.636 118.600 0.172 0.000 2.746 29 c HA 0.375 4.945 4.570 0.001 0.000 0.403 29 c C 1.723 175.917 174.090 0.173 0.000 1.270 29 c CA 0.606 57.040 56.329 0.175 0.000 1.978 29 c CB -0.497 42.153 42.510 0.234 0.000 2.724 29 c HN 0.809 nan 8.230 nan 0.000 0.678 30 G N 1.160 110.057 108.800 0.162 0.000 2.662 30 G HA2 -0.118 3.842 3.960 0.001 0.000 0.236 30 G HA3 -0.118 3.842 3.960 0.001 0.000 0.236 30 G C -0.332 174.646 174.900 0.130 0.000 1.212 30 G CA -0.072 45.122 45.100 0.155 0.000 0.968 30 G HN 0.991 nan 8.290 nan 0.000 0.576 31 V N 2.636 122.623 119.914 0.121 0.000 3.295 31 V HA 0.515 4.635 4.120 0.001 0.000 0.308 31 V C 1.614 177.761 176.094 0.088 0.000 1.068 31 V CA -0.909 61.450 62.300 0.099 0.000 1.062 31 V CB 1.221 33.097 31.823 0.088 0.000 1.162 31 V HN 0.740 nan 8.190 nan 0.000 0.456 32 L N 2.571 123.838 121.223 0.074 0.000 2.795 32 L HA 0.164 4.504 4.340 0.001 0.000 0.290 32 L C 0.748 177.655 176.870 0.061 0.000 1.206 32 L CA 2.031 56.908 54.840 0.062 0.000 0.919 32 L CB -1.544 40.544 42.059 0.048 0.000 1.227 32 L HN 1.134 nan 8.230 nan 0.000 0.483 33 G N 4.485 113.319 108.800 0.058 0.000 2.653 33 G HA2 -0.065 3.895 3.960 0.001 0.000 0.656 33 G HA3 -0.065 3.895 3.960 0.001 0.000 0.656 33 G C -0.698 174.242 174.900 0.066 0.000 1.419 33 G CA -0.835 44.299 45.100 0.057 0.000 0.862 33 G HN 0.720 nan 8.290 nan 0.000 0.639 34 R N 1.831 122.366 120.500 0.059 0.000 2.363 34 R HA 0.570 4.910 4.340 0.001 0.000 0.297 34 R C 0.897 177.275 176.300 0.131 0.000 1.208 34 R CA 0.166 56.310 56.100 0.074 0.000 1.121 34 R CB 0.316 30.604 30.300 -0.020 0.000 1.124 34 R HN 0.976 nan 8.270 nan 0.000 0.561 35 G N 2.027 110.917 108.800 0.149 0.000 2.504 35 G HA2 0.106 4.066 3.960 0.001 0.000 0.257 35 G HA3 0.106 4.066 3.960 0.001 0.000 0.257 35 G C -0.894 174.108 174.900 0.170 0.000 1.451 35 G CA -0.402 44.780 45.100 0.137 0.000 1.059 35 G HN 0.354 nan 8.290 nan 0.000 0.550 36 K N 0.937 121.389 120.400 0.087 0.000 2.206 36 K HA 0.477 4.797 4.320 0.001 0.000 0.264 36 K C -2.427 174.147 176.600 -0.044 0.000 0.967 36 K CA -2.141 54.152 56.287 0.009 0.000 0.844 36 K CB 1.597 34.088 32.500 -0.016 0.000 1.099 36 K HN 0.063 nan 8.250 nan 0.000 0.441 37 P HA -0.069 nan 4.420 nan 0.000 0.260 37 P C -0.302 176.943 177.300 -0.092 0.000 1.172 37 P CA 0.103 63.151 63.100 -0.086 0.000 0.760 37 P CB 0.610 32.225 31.700 -0.141 0.000 0.773 38 K N 2.349 122.671 120.400 -0.129 0.000 2.007 38 K HA -0.033 4.288 4.320 0.001 0.000 0.206 38 K C 0.900 177.478 176.600 -0.036 0.000 1.047 38 K CA 1.569 57.736 56.287 -0.201 0.000 0.937 38 K CB -0.149 31.979 32.500 -0.620 0.000 0.718 38 K HN 0.668 nan 8.250 nan 0.000 0.438 39 D N -2.246 118.184 120.400 0.049 0.000 2.989 39 D HA 0.267 4.907 4.640 0.001 0.000 0.284 39 D C 0.766 177.116 176.300 0.084 0.000 1.212 39 D CA -0.272 53.788 54.000 0.101 0.000 1.055 39 D CB 0.526 41.446 40.800 0.199 0.000 1.351 39 D HN -0.103 nan 8.370 nan 0.000 0.611 40 A N -0.285 122.585 122.820 0.084 0.000 1.903 40 A HA 0.056 4.376 4.320 0.001 0.000 0.213 40 A C 1.607 179.236 177.584 0.075 0.000 1.185 40 A CA 1.039 53.114 52.037 0.063 0.000 0.628 40 A CB -0.828 18.202 19.000 0.050 0.000 0.830 40 A HN 0.492 nan 8.150 nan 0.000 0.446 41 T N 0.435 115.040 114.554 0.085 0.000 4.492 41 T HA 0.235 4.586 4.350 0.001 0.000 0.222 41 T C 0.132 174.842 174.700 0.016 0.000 0.836 41 T CA 1.198 63.320 62.100 0.037 0.000 0.900 41 T CB -0.506 68.346 68.868 -0.026 0.000 1.399 41 T HN 0.631 nan 8.240 nan 0.000 0.877 42 D N 0.141 120.600 120.400 0.097 0.000 2.435 42 D HA 0.039 4.680 4.640 0.001 0.000 0.159 42 D C 1.688 178.068 176.300 0.132 0.000 1.452 42 D CA -0.339 53.748 54.000 0.146 0.000 1.417 42 D CB 0.047 40.937 40.800 0.149 0.000 2.058 42 D HN 0.214 nan 8.370 nan 0.000 0.311 43 R N 0.639 121.198 120.500 0.098 0.000 2.341 43 R HA 0.049 4.389 4.340 0.001 0.000 0.213 43 R C 1.134 177.513 176.300 0.132 0.000 1.082 43 R CA 1.542 57.709 56.100 0.112 0.000 1.017 43 R CB -0.863 29.440 30.300 0.005 0.000 0.860 43 R HN 0.270 nan 8.270 nan 0.000 0.473 44 c N -0.764 117.886 118.600 0.084 0.000 2.450 44 c HA 0.035 4.605 4.570 0.001 0.000 0.279 44 c C 2.584 176.707 174.090 0.056 0.000 1.335 44 c CA 0.360 56.716 56.329 0.045 0.000 1.749 44 c CB -0.777 41.728 42.510 -0.009 0.000 1.963 44 c HN 0.769 nan 8.230 nan 0.000 0.501 45 c N -1.318 117.332 118.600 0.085 0.000 2.492 45 c HA -0.022 4.548 4.570 0.001 0.000 0.279 45 c C 2.463 176.636 174.090 0.138 0.000 1.335 45 c CA 0.441 56.828 56.329 0.098 0.000 1.734 45 c CB -1.514 41.062 42.510 0.110 0.000 2.027 45 c HN 0.715 nan 8.230 nan 0.000 0.496 46 Y N 2.768 123.092 120.300 0.041 0.000 2.114 46 Y HA -0.259 4.291 4.550 0.001 0.000 0.282 46 Y C 2.317 178.229 175.900 0.020 0.000 1.165 46 Y CA 2.543 60.663 58.100 0.032 0.000 1.148 46 Y CB -0.308 38.167 38.460 0.027 0.000 0.972 46 Y HN 0.246 nan 8.280 nan 0.000 0.504 47 V N -1.535 118.492 119.914 0.188 0.000 2.379 47 V HA -0.262 3.858 4.120 0.001 0.000 0.245 47 V C 2.499 178.572 176.094 -0.035 0.000 1.044 47 V CA 2.242 64.579 62.300 0.062 0.000 1.036 47 V CB -1.418 30.476 31.823 0.119 0.000 0.664 47 V HN 0.614 nan 8.190 nan 0.000 0.453 48 H N 1.448 120.453 119.070 -0.108 0.000 2.426 48 H HA -0.180 4.376 4.556 0.001 0.000 0.298 48 H C 2.135 177.293 175.328 -0.284 0.000 1.107 48 H CA 2.141 58.060 56.048 -0.215 0.000 1.298 48 H CB 0.160 29.768 29.762 -0.256 0.000 1.377 48 H HN 0.462 nan 8.280 nan 0.000 0.519 49 K N -0.516 119.722 120.400 -0.270 0.000 2.228 49 K HA -0.022 4.298 4.320 0.001 0.000 0.202 49 K C 2.404 178.888 176.600 -0.194 0.000 1.051 49 K CA 0.811 56.945 56.287 -0.255 0.000 0.960 49 K CB 0.291 32.700 32.500 -0.151 0.000 0.743 49 K HN 0.282 nan 8.250 nan 0.000 0.458 50 c N -0.086 118.387 118.600 -0.211 0.000 2.475 50 c HA -0.052 4.518 4.570 0.001 0.000 0.279 50 c C 2.833 176.876 174.090 -0.078 0.000 1.322 50 c CA -0.270 55.972 56.329 -0.145 0.000 1.734 50 c CB -0.743 41.684 42.510 -0.138 0.000 2.005 50 c HN 0.639 nan 8.230 nan 0.000 0.495 51 c N 0.176 118.717 118.600 -0.098 0.000 2.393 51 c HA -0.188 4.383 4.570 0.001 0.000 0.276 51 c C 2.608 176.712 174.090 0.022 0.000 1.215 51 c CA 1.272 57.568 56.329 -0.055 0.000 1.743 51 c CB -1.492 40.957 42.510 -0.103 0.000 2.044 51 c HN 0.650 nan 8.230 nan 0.000 0.464 52 Y N 1.952 122.125 120.300 -0.211 0.000 2.207 52 Y HA -0.042 4.509 4.550 0.000 0.000 0.287 52 Y C 1.695 177.528 175.900 -0.112 0.000 1.156 52 Y CA 1.717 59.707 58.100 -0.183 0.000 1.182 52 Y CB -0.825 37.482 38.460 -0.255 0.000 0.979 52 Y HN 0.579 nan 8.280 nan 0.000 0.521 58 L N 2.578 123.793 121.223 -0.013 0.000 2.436 58 L HA 0.359 4.700 4.340 0.001 0.000 0.265 58 L C 1.278 178.129 176.870 -0.031 0.000 1.168 58 L CA 1.165 55.990 54.840 -0.025 0.000 0.815 58 L CB 1.556 43.589 42.059 -0.043 0.000 1.109 58 L HN 0.448 nan 8.230 nan 0.000 0.462 59 T N -3.071 111.467 114.554 -0.028 0.000 3.254 59 T HA 0.112 4.462 4.350 0.001 0.000 0.267 59 T C 1.207 175.892 174.700 -0.024 0.000 0.946 59 T CA 0.366 62.450 62.100 -0.026 0.000 0.991 59 T CB -0.383 68.474 68.868 -0.018 0.000 1.205 59 T HN 0.515 nan 8.240 nan 0.000 0.494 60 G N 1.646 110.434 108.800 -0.020 0.000 3.155 60 G HA2 0.387 4.347 3.960 0.001 0.000 0.213 60 G HA3 0.387 4.347 3.960 0.001 0.000 0.213 60 G C 0.588 175.478 174.900 -0.018 0.000 1.196 60 G CA 0.520 45.611 45.100 -0.016 0.000 0.846 60 G HN 1.000 nan 8.290 nan 0.000 0.516 68 P HA -0.045 nan 4.420 nan 0.000 0.219 68 P C 0.417 177.513 177.300 -0.339 0.000 1.146 68 P CA 1.436 64.148 63.100 -0.647 0.000 0.808 68 P CB 0.440 31.271 31.700 -1.448 0.000 0.779 69 K N -1.290 119.017 120.400 -0.154 0.000 2.355 69 K HA 0.130 4.450 4.320 0.001 0.000 0.198 69 K C 1.636 178.276 176.600 0.067 0.000 1.039 69 K CA 0.323 56.622 56.287 0.020 0.000 1.075 69 K CB 0.448 32.975 32.500 0.044 0.000 0.870 69 K HN 0.036 nan 8.250 nan 0.000 0.540 70 K N 0.232 120.652 120.400 0.033 0.000 2.403 70 K HA 0.115 4.435 4.320 0.001 0.000 0.199 70 K C -0.352 176.268 176.600 0.032 0.000 1.199 70 K CA 0.205 56.519 56.287 0.046 0.000 0.924 70 K CB 0.287 32.801 32.500 0.025 0.000 1.137 70 K HN 0.003 nan 8.250 nan 0.000 0.510 71 D N 2.562 122.984 120.400 0.037 0.000 2.455 71 D HA 0.042 4.682 4.640 0.001 0.000 0.241 71 D C 0.100 176.444 176.300 0.073 0.000 1.138 71 D CA 0.531 54.562 54.000 0.052 0.000 0.877 71 D CB 0.639 41.482 40.800 0.071 0.000 1.187 71 D HN -0.132 nan 8.370 nan 0.000 0.451 72 R N 1.984 122.494 120.500 0.016 0.000 2.604 72 R HA 0.484 4.824 4.340 0.001 0.000 0.287 72 R C -0.499 175.836 176.300 0.058 0.000 0.970 72 R CA -0.708 55.352 56.100 -0.067 0.000 0.946 72 R CB 0.983 31.196 30.300 -0.146 0.000 1.127 72 R HN 0.585 nan 8.270 nan 0.000 0.473 73 Y N -1.806 118.531 120.300 0.062 0.000 2.833 73 Y HA 0.652 5.203 4.550 0.001 0.000 0.319 73 Y C -0.348 175.597 175.900 0.075 0.000 1.254 73 Y CA -1.365 56.776 58.100 0.068 0.000 1.138 73 Y CB 0.896 39.411 38.460 0.093 0.000 1.352 73 Y HN 0.468 nan 8.280 nan 0.000 0.546 74 S N 0.491 116.401 115.700 0.350 0.000 2.659 74 S HA 0.597 5.067 4.470 0.001 0.000 0.312 74 S C -1.391 173.364 174.600 0.257 0.000 1.114 74 S CA -0.621 57.688 58.200 0.182 0.000 1.063 74 S CB 0.266 63.509 63.200 0.071 0.000 0.996 74 S HN 0.898 nan 8.310 nan 0.000 0.478 75 Y N 0.702 121.141 120.300 0.232 0.000 2.659 75 Y HA 0.893 5.444 4.550 0.000 0.000 0.333 75 Y C -0.543 175.455 175.900 0.163 0.000 1.064 75 Y CA -1.240 56.989 58.100 0.216 0.000 1.141 75 Y CB 1.222 39.860 38.460 0.297 0.000 1.316 75 Y HN 0.573 nan 8.280 nan 0.000 0.509 76 S N 0.917 116.688 115.700 0.119 0.000 2.599 76 S HA 0.311 4.781 4.470 0.001 0.000 0.287 76 S C -2.128 172.714 174.600 0.402 0.000 1.105 76 S CA -0.760 57.471 58.200 0.052 0.000 0.899 76 S CB 1.189 64.433 63.200 0.072 0.000 1.100 76 S HN 0.827 nan 8.310 nan 0.000 0.482 77 W N 4.356 125.699 121.300 0.073 0.000 2.313 77 W HA 0.392 5.053 4.660 0.001 0.000 0.315 77 W C -0.772 175.785 176.519 0.062 0.000 0.917 77 W CA -0.488 56.936 57.345 0.132 0.000 1.626 77 W CB 0.139 29.672 29.460 0.122 0.000 1.574 77 W HN 0.498 nan 8.180 nan 0.000 0.395 78 K N 4.398 124.734 120.400 -0.108 0.000 2.240 78 K HA 0.078 4.399 4.320 0.001 0.000 0.271 78 K C 0.161 176.592 176.600 -0.282 0.000 1.018 78 K CA -0.151 56.054 56.287 -0.137 0.000 0.874 78 K CB 0.662 33.129 32.500 -0.055 0.000 1.098 78 K HN 0.534 nan 8.250 nan 0.000 0.458 79 D N 4.379 124.630 120.400 -0.248 0.000 2.890 79 D HA -0.221 4.420 4.640 0.001 0.000 0.226 79 D C -0.669 175.398 176.300 -0.388 0.000 1.207 79 D CA 1.257 55.114 54.000 -0.238 0.000 0.764 79 D CB -0.982 39.737 40.800 -0.136 0.000 0.948 79 D HN 0.877 nan 8.370 nan 0.000 0.404 80 K N -1.340 118.665 120.400 -0.659 0.000 3.020 80 K HA -0.255 4.065 4.320 0.001 0.000 0.266 80 K C -0.283 175.662 176.600 -1.091 0.000 1.067 80 K CA 1.549 57.298 56.287 -0.898 0.000 0.780 80 K CB -1.412 30.915 32.500 -0.289 0.000 1.220 80 K HN 0.780 nan 8.250 nan 0.000 0.483 81 T N -0.961 112.942 114.554 -1.085 0.000 2.912 81 T HA 0.601 4.951 4.350 0.001 0.000 0.299 81 T C -0.337 174.194 174.700 -0.281 0.000 1.052 81 T CA -1.004 60.752 62.100 -0.573 0.000 0.996 81 T CB 1.039 69.748 68.868 -0.266 0.000 1.070 81 T HN 0.182 nan 8.240 nan 0.000 0.465 82 I N 4.015 124.601 120.570 0.028 0.000 2.441 82 I HA 0.487 4.658 4.170 0.001 0.000 0.287 82 I C 0.017 176.243 176.117 0.182 0.000 1.049 82 I CA -0.578 60.888 61.300 0.277 0.000 1.381 82 I CB 1.418 39.521 38.000 0.172 0.000 1.409 82 I HN 0.428 nan 8.210 nan 0.000 0.523 83 V N 7.134 127.211 119.914 0.271 0.000 2.577 83 V HA 0.452 4.572 4.120 0.001 0.000 0.303 83 V C -0.165 176.047 176.094 0.197 0.000 1.042 83 V CA -0.360 62.034 62.300 0.157 0.000 0.872 83 V CB 1.272 33.147 31.823 0.087 0.000 0.998 83 V HN 0.961 nan 8.190 nan 0.000 0.423 87 E N 0.324 120.547 120.200 0.038 0.000 2.413 87 E HA 0.114 4.464 4.350 0.001 0.000 0.203 87 E C 1.643 178.256 176.600 0.023 0.000 0.957 87 E CA 0.203 56.626 56.400 0.039 0.000 0.950 87 E CB 0.179 29.890 29.700 0.018 0.000 0.957 87 E HN 0.663 nan 8.360 nan 0.000 0.497 88 N N 0.447 119.153 118.700 0.011 0.000 2.633 88 N HA -0.257 4.483 4.740 0.001 0.000 0.228 88 N C 0.272 175.784 175.510 0.003 0.000 0.811 88 N CA 1.199 54.253 53.050 0.007 0.000 1.896 88 N CB -0.870 37.623 38.487 0.011 0.000 0.893 88 N HN 0.047 nan 8.380 nan 0.000 0.567 89 N N 0.931 119.635 118.700 0.007 0.000 2.429 89 N HA 0.006 4.746 4.740 0.001 0.000 0.271 89 N C 0.760 176.265 175.510 -0.008 0.000 1.272 89 N CA 0.991 54.043 53.050 0.004 0.000 0.921 89 N CB 0.885 39.380 38.487 0.013 0.000 1.128 89 N HN 0.350 nan 8.380 nan 0.000 0.481 90 S N 2.648 118.343 115.700 -0.008 0.000 2.559 90 S HA -0.133 4.337 4.470 0.001 0.000 0.250 90 S C 1.692 176.280 174.600 -0.019 0.000 0.977 90 S CA 0.919 59.111 58.200 -0.013 0.000 0.958 90 S CB -0.272 62.923 63.200 -0.009 0.000 0.751 90 S HN 0.708 nan 8.310 nan 0.000 0.534 91 c N -0.613 117.975 118.600 -0.019 0.000 2.553 91 c HA 0.458 5.028 4.570 0.001 0.000 0.447 91 c C 2.215 176.282 174.090 -0.039 0.000 1.351 91 c CA -0.201 56.113 56.329 -0.025 0.000 2.354 91 c CB -1.127 41.371 42.510 -0.018 0.000 2.905 91 c HN 0.637 nan 8.230 nan 0.000 0.554 92 L N 1.182 122.388 121.223 -0.028 0.000 2.093 92 L HA -0.085 4.255 4.340 0.001 0.000 0.208 92 L C 2.746 179.513 176.870 -0.172 0.000 1.085 92 L CA 1.385 56.196 54.840 -0.048 0.000 0.755 92 L CB -0.725 41.358 42.059 0.040 0.000 0.904 92 L HN 0.369 nan 8.230 nan 0.000 0.435 93 K N 1.155 121.493 120.400 -0.104 0.000 2.007 93 K HA -0.198 4.122 4.320 0.001 0.000 0.206 93 K C 1.899 178.430 176.600 -0.116 0.000 1.047 93 K CA 1.836 58.054 56.287 -0.115 0.000 0.937 93 K CB -0.000 32.470 32.500 -0.050 0.000 0.718 93 K HN 0.499 nan 8.250 nan 0.000 0.438 94 E N 0.743 120.900 120.200 -0.072 0.000 2.472 94 E HA -0.161 4.189 4.350 0.001 0.000 0.200 94 E C 1.868 178.439 176.600 -0.048 0.000 1.046 94 E CA 0.598 56.968 56.400 -0.049 0.000 0.871 94 E CB -0.174 29.511 29.700 -0.026 0.000 0.806 94 E HN 0.243 nan 8.360 nan 0.000 0.533 95 L N -0.249 120.920 121.223 -0.091 0.000 2.354 95 L HA 0.128 4.469 4.340 0.001 0.000 0.212 95 L C 2.189 178.995 176.870 -0.108 0.000 1.091 95 L CA 0.686 55.505 54.840 -0.035 0.000 0.828 95 L CB -0.089 41.952 42.059 -0.030 0.000 0.973 95 L HN 0.354 nan 8.230 nan 0.000 0.461 96 c N 0.020 118.397 118.600 -0.371 0.000 2.446 96 c HA -0.081 4.489 4.570 0.001 0.000 0.277 96 c C 2.721 176.736 174.090 -0.124 0.000 1.275 96 c CA 0.890 56.946 56.329 -0.455 0.000 1.727 96 c CB -0.679 41.529 42.510 -0.504 0.000 2.010 96 c HN 0.610 nan 8.230 nan 0.000 0.486 97 E N -0.049 120.098 120.200 -0.088 0.000 2.051 97 E HA -0.184 4.166 4.350 0.001 0.000 0.192 97 E C 2.318 178.919 176.600 0.001 0.000 0.991 97 E CA 1.516 57.897 56.400 -0.031 0.000 0.799 97 E CB -0.897 28.788 29.700 -0.025 0.000 0.748 97 E HN 0.747 nan 8.360 nan 0.000 0.449 98 c N 1.491 120.107 118.600 0.027 0.000 2.367 98 c HA -0.197 4.373 4.570 0.001 0.000 0.276 98 c C 2.326 176.490 174.090 0.123 0.000 1.195 98 c CA 1.242 57.613 56.329 0.070 0.000 1.756 98 c CB -0.879 41.697 42.510 0.110 0.000 2.046 98 c HN 0.443 nan 8.230 nan 0.000 0.453 99 D N -0.127 120.360 120.400 0.145 0.000 2.144 99 D HA -0.116 4.525 4.640 0.001 0.000 0.200 99 D C 2.183 178.456 176.300 -0.044 0.000 0.978 99 D CA 0.956 55.001 54.000 0.075 0.000 0.833 99 D CB -0.527 40.372 40.800 0.166 0.000 0.961 99 D HN 0.544 nan 8.370 nan 0.000 0.470 100 K N 0.621 121.005 120.400 -0.027 0.000 2.063 100 K HA -0.118 4.202 4.320 0.001 0.000 0.208 100 K C 1.978 178.549 176.600 -0.049 0.000 1.048 100 K CA 1.271 57.527 56.287 -0.053 0.000 0.928 100 K CB -0.010 32.472 32.500 -0.030 0.000 0.713 100 K HN 0.025 nan 8.250 nan 0.000 0.442 101 A N 0.521 123.323 122.820 -0.030 0.000 1.930 101 A HA -0.108 4.212 4.320 0.001 0.000 0.217 101 A C 2.187 179.735 177.584 -0.060 0.000 1.175 101 A CA 1.436 53.456 52.037 -0.029 0.000 0.627 101 A CB -0.594 18.402 19.000 -0.006 0.000 0.815 101 A HN 0.236 nan 8.150 nan 0.000 0.443 102 V N -0.278 119.576 119.914 -0.099 0.000 2.453 102 V HA -0.116 4.005 4.120 0.001 0.000 0.247 102 V C 2.853 178.815 176.094 -0.219 0.000 1.048 102 V CA 1.897 64.091 62.300 -0.176 0.000 1.049 102 V CB -0.618 30.999 31.823 -0.344 0.000 0.672 102 V HN 0.592 nan 8.190 nan 0.000 0.457 103 A N -0.252 122.439 122.820 -0.215 0.000 1.978 103 A HA -0.192 4.129 4.320 0.001 0.000 0.220 103 A C 2.080 179.580 177.584 -0.140 0.000 1.170 103 A CA 2.222 54.136 52.037 -0.206 0.000 0.636 103 A CB -0.513 18.391 19.000 -0.160 0.000 0.810 103 A HN 0.600 nan 8.150 nan 0.000 0.448 104 I N -1.521 118.994 120.570 -0.092 0.000 2.235 104 I HA -0.212 3.958 4.170 0.001 0.000 0.241 104 I C 2.638 178.722 176.117 -0.055 0.000 1.085 104 I CA 1.003 62.272 61.300 -0.051 0.000 1.378 104 I CB -0.484 37.498 38.000 -0.031 0.000 1.076 104 I HN 0.510 nan 8.210 nan 0.000 0.415 105 c N 1.020 119.583 118.600 -0.061 0.000 2.413 105 c HA -0.155 4.415 4.570 0.001 0.000 0.277 105 c C 2.690 176.748 174.090 -0.054 0.000 1.265 105 c CA 0.774 57.077 56.329 -0.044 0.000 1.752 105 c CB -0.886 41.600 42.510 -0.040 0.000 1.998 105 c HN 0.419 nan 8.230 nan 0.000 0.489 106 L N 1.234 122.383 121.223 -0.124 0.000 2.156 106 L HA 0.013 4.353 4.340 0.001 0.000 0.208 106 L C 2.676 179.496 176.870 -0.084 0.000 1.095 106 L CA 2.013 56.751 54.840 -0.170 0.000 0.770 106 L CB -1.192 40.582 42.059 -0.475 0.000 0.914 106 L HN 0.502 nan 8.230 nan 0.000 0.439 107 R N -0.617 119.836 120.500 -0.079 0.000 2.080 107 R HA -0.120 4.220 4.340 0.001 0.000 0.222 107 R C 2.079 178.376 176.300 -0.005 0.000 1.107 107 R CA 1.121 57.201 56.100 -0.033 0.000 0.980 107 R CB -0.147 30.140 30.300 -0.023 0.000 0.879 107 R HN 0.256 nan 8.270 nan 0.000 0.439 108 E N 0.711 120.906 120.200 -0.009 0.000 2.049 108 E HA -0.145 4.206 4.350 0.001 0.000 0.198 108 E C 0.427 177.038 176.600 0.018 0.000 1.007 108 E CA 1.548 57.950 56.400 0.003 0.000 0.809 108 E CB 0.050 29.749 29.700 -0.002 0.000 0.749 108 E HN 0.366 nan 8.360 nan 0.000 0.450 109 N N 0.713 119.431 118.700 0.030 0.000 2.597 109 N HA 0.028 4.768 4.740 0.001 0.000 0.269 109 N C 0.369 175.931 175.510 0.087 0.000 1.204 109 N CA 0.016 53.098 53.050 0.053 0.000 0.947 109 N CB 0.398 38.918 38.487 0.056 0.000 1.258 109 N HN 0.211 nan 8.380 nan 0.000 0.508 110 L N 0.610 121.872 121.223 0.065 0.000 2.599 110 L HA 0.011 4.351 4.340 0.001 0.000 0.230 110 L C 1.775 178.690 176.870 0.076 0.000 1.141 110 L CA 0.502 55.382 54.840 0.066 0.000 0.877 110 L CB -0.025 42.034 42.059 0.001 0.000 1.009 110 L HN 0.359 nan 8.230 nan 0.000 0.447 111 N N -2.700 116.041 118.700 0.069 0.000 2.409 111 N HA -0.086 4.655 4.740 0.001 0.000 0.174 111 N C 1.120 176.676 175.510 0.077 0.000 1.037 111 N CA 0.757 53.843 53.050 0.060 0.000 0.898 111 N CB -0.039 38.469 38.487 0.036 0.000 1.010 111 N HN 0.019 nan 8.380 nan 0.000 0.445 112 T N -0.087 114.519 114.554 0.086 0.000 3.100 112 T HA -0.048 4.303 4.350 0.001 0.000 0.253 112 T C 0.082 174.846 174.700 0.107 0.000 1.118 112 T CA -0.220 61.924 62.100 0.073 0.000 1.058 112 T CB -0.459 68.445 68.868 0.061 0.000 0.953 112 T HN 0.289 nan 8.240 nan 0.000 0.515 113 Y N 3.785 124.094 120.300 0.015 0.000 2.895 113 Y HA 0.042 4.593 4.550 0.001 0.000 0.334 113 Y C 0.352 176.274 175.900 0.035 0.000 1.261 113 Y CA -0.463 57.652 58.100 0.025 0.000 1.560 113 Y CB 0.061 38.495 38.460 -0.043 0.000 1.253 113 Y HN 0.098 nan 8.280 nan 0.000 0.582 114 N N 4.003 122.474 118.700 -0.382 0.000 2.284 114 N HA 0.259 5.000 4.740 0.001 0.000 0.300 114 N C -0.834 174.285 175.510 -0.651 0.000 1.047 114 N CA -0.851 51.945 53.050 -0.424 0.000 0.821 114 N CB 1.230 39.388 38.487 -0.549 0.000 1.337 114 N HN 0.602 nan 8.380 nan 0.000 0.482 115 K N 1.328 121.504 120.400 -0.374 0.000 2.437 115 K HA 0.274 4.594 4.320 0.001 0.000 0.205 115 K C 0.621 177.020 176.600 -0.335 0.000 1.026 115 K CA -0.353 55.746 56.287 -0.312 0.000 1.153 115 K CB 0.463 32.976 32.500 0.021 0.000 0.863 115 K HN 0.179 nan 8.250 nan 0.000 0.502 116 K N 0.492 120.603 120.400 -0.481 0.000 2.155 116 K HA -0.028 4.292 4.320 0.001 0.000 0.203 116 K C 0.721 177.165 176.600 -0.260 0.000 1.052 116 K CA 1.080 57.157 56.287 -0.351 0.000 0.948 116 K CB -0.201 32.047 32.500 -0.420 0.000 0.728 116 K HN 0.301 nan 8.250 nan 0.000 0.448 117 Y N 0.144 120.110 120.300 -0.557 0.000 2.578 117 Y HA 0.092 4.642 4.550 0.000 0.000 0.297 117 Y C 1.817 177.325 175.900 -0.653 0.000 1.176 117 Y CA -0.174 57.498 58.100 -0.713 0.000 1.315 117 Y CB -0.450 37.255 38.460 -1.259 0.000 1.031 117 Y HN -0.061 nan 8.280 nan 0.000 0.524 118 R N 0.481 120.714 120.500 -0.445 0.000 2.224 118 R HA -0.236 4.105 4.340 0.001 0.000 0.255 118 R C -0.611 175.229 176.300 -0.768 0.000 1.130 118 R CA 2.050 57.788 56.100 -0.602 0.000 0.957 118 R CB -0.579 29.275 30.300 -0.743 0.000 0.907 118 R HN 0.317 nan 8.270 nan 0.000 0.446 119 Y N -1.954 118.375 120.300 0.050 0.000 2.445 119 Y HA 0.268 4.818 4.550 0.001 0.000 0.332 119 Y C -1.010 174.969 175.900 0.132 0.000 1.037 119 Y CA -1.327 56.824 58.100 0.084 0.000 1.296 119 Y CB 0.614 39.113 38.460 0.065 0.000 1.099 119 Y HN -0.059 nan 8.280 nan 0.000 0.496 120 Y N 3.482 123.818 120.300 0.059 0.000 2.320 120 Y HA 0.566 5.117 4.550 0.000 0.000 0.324 120 Y C -0.200 175.710 175.900 0.017 0.000 1.190 120 Y CA -2.022 56.077 58.100 -0.001 0.000 1.215 120 Y CB 1.084 39.472 38.460 -0.120 0.000 1.221 120 Y HN 0.495 nan 8.280 nan 0.000 0.486 121 L N 4.724 125.786 121.223 -0.269 0.000 2.536 121 L HA 0.264 4.605 4.340 0.001 0.000 0.282 121 L C 1.187 177.827 176.870 -0.383 0.000 1.147 121 L CA -0.171 54.506 54.840 -0.270 0.000 0.936 121 L CB -0.446 41.455 42.059 -0.264 0.000 1.279 121 L HN 0.526 nan 8.230 nan 0.000 0.461 122 K N 4.889 125.210 120.400 -0.132 0.000 2.032 122 K HA -0.166 4.154 4.320 0.001 0.000 0.218 122 K C -0.333 176.206 176.600 -0.103 0.000 1.054 122 K CA 2.172 58.427 56.287 -0.053 0.000 0.941 122 K CB -1.284 31.228 32.500 0.019 0.000 0.720 122 K HN 0.573 nan 8.250 nan 0.000 0.449 123 P HA -0.115 nan 4.420 nan 0.000 0.216 123 P C -0.176 177.060 177.300 -0.108 0.000 1.150 123 P CA 0.942 63.997 63.100 -0.075 0.000 0.837 123 P CB -0.008 31.655 31.700 -0.062 0.000 0.786 124 L N -0.487 120.618 121.223 -0.198 0.000 2.395 124 L HA 0.199 4.539 4.340 0.001 0.000 0.268 124 L C 0.550 177.250 176.870 -0.283 0.000 1.223 124 L CA 0.260 54.968 54.840 -0.219 0.000 1.093 124 L CB -1.172 40.735 42.059 -0.253 0.000 1.349 124 L HN 0.079 nan 8.230 nan 0.000 0.427 129 K N 0.600 121.019 120.400 0.032 0.000 2.098 129 K HA 0.818 5.138 4.320 0.001 0.000 0.261 129 K C 0.278 176.919 176.600 0.069 0.000 0.987 129 K CA -0.089 56.225 56.287 0.045 0.000 0.916 129 K CB 1.875 34.395 32.500 0.035 0.000 1.039 129 K HN 1.019 nan 8.250 nan 0.000 0.455 130 A N 1.814 124.696 122.820 0.102 0.000 2.322 130 A HA 0.197 4.517 4.320 0.001 0.000 0.269 130 A C -0.322 177.365 177.584 0.172 0.000 1.094 130 A CA -0.352 51.797 52.037 0.186 0.000 0.807 130 A CB 0.294 19.418 19.000 0.206 0.000 1.047 130 A HN 0.795 nan 8.150 nan 0.000 0.487 131 D N -0.312 120.243 120.400 0.259 0.000 2.447 131 D HA 0.565 5.206 4.640 0.001 0.000 0.265 131 D C 0.343 176.754 176.300 0.185 0.000 1.250 131 D CA 0.665 54.777 54.000 0.187 0.000 1.046 131 D CB 0.931 41.832 40.800 0.168 0.000 1.095 131 D HN 0.716 nan 8.370 nan 0.000 0.555 132 A N 0.101 122.995 122.820 0.125 0.000 2.301 132 A HA 0.418 4.739 4.320 0.001 0.000 0.298 132 A C 0.267 177.894 177.584 0.072 0.000 1.185 132 A CA -0.615 51.468 52.037 0.077 0.000 0.830 132 A CB 0.160 19.190 19.000 0.049 0.000 1.112 132 A HN 0.649 nan 8.150 nan 0.000 0.508 133 c N 0.000 118.607 118.600 0.012 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 133 c CB 0.000 42.465 42.510 -0.076 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568