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 2nsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVKELERDK NRVVLEYVFG AEEIAQAEDK AVRYLNQRVE IPGFRKGRIP DATA SEQUENCE KNVLKMKLGE EFQEYTLDFL MDLIPDTLKD RKLILSPIVT ERELKDVTAR DATA SEQUENCE VVVEVHEEP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 E N 3.151 123.262 120.200 -0.149 0.000 2.218 2 E HA 0.527 4.877 4.350 -0.001 0.000 0.263 2 E C -1.509 174.924 176.600 -0.279 0.000 0.879 2 E CA -0.774 55.528 56.400 -0.163 0.000 0.762 2 E CB 3.416 33.046 29.700 -0.116 0.000 1.166 2 E HN 0.476 nan 8.360 nan 0.000 0.415 3 V N 3.555 123.266 119.914 -0.338 0.000 2.483 3 V HA 0.423 4.543 4.120 -0.001 0.000 0.295 3 V C -0.783 175.107 176.094 -0.339 0.000 1.035 3 V CA -0.343 61.629 62.300 -0.546 0.000 0.896 3 V CB 1.444 32.739 31.823 -0.880 0.000 0.986 3 V HN 0.595 nan 8.190 nan 0.000 0.447 4 K N 5.125 125.343 120.400 -0.303 0.000 2.397 4 K HA 0.437 4.756 4.320 -0.001 0.000 0.253 4 K C -0.519 175.987 176.600 -0.158 0.000 0.932 4 K CA -0.587 55.590 56.287 -0.183 0.000 0.795 4 K CB 1.684 34.105 32.500 -0.131 0.000 1.159 4 K HN 0.846 nan 8.250 nan 0.000 0.424 5 E N 5.479 125.610 120.200 -0.115 0.000 2.166 5 E HA 0.049 4.399 4.350 -0.001 0.000 0.279 5 E C 0.389 176.955 176.600 -0.057 0.000 1.095 5 E CA -0.140 56.212 56.400 -0.080 0.000 0.888 5 E CB 0.586 30.249 29.700 -0.062 0.000 1.041 5 E HN 0.665 nan 8.360 nan 0.000 0.414 6 L N 3.953 125.149 121.223 -0.045 0.000 2.131 6 L HA 0.041 4.380 4.340 -0.001 0.000 0.206 6 L C 0.822 177.679 176.870 -0.022 0.000 1.087 6 L CA 0.782 55.603 54.840 -0.030 0.000 0.767 6 L CB -0.217 41.829 42.059 -0.021 0.000 0.917 6 L HN 0.642 nan 8.230 nan 0.000 0.441 7 E N -0.752 119.437 120.200 -0.018 0.000 2.388 7 E HA 0.358 4.707 4.350 -0.001 0.000 0.281 7 E C -0.949 175.644 176.600 -0.011 0.000 1.046 7 E CA -0.913 55.479 56.400 -0.013 0.000 0.825 7 E CB 1.641 31.336 29.700 -0.009 0.000 1.243 7 E HN -0.065 nan 8.360 nan 0.000 0.438 8 R N 1.395 121.889 120.500 -0.010 0.000 2.480 8 R HA 0.349 4.689 4.340 -0.001 0.000 0.306 8 R C -1.679 174.618 176.300 -0.005 0.000 0.958 8 R CA -0.507 55.589 56.100 -0.007 0.000 0.861 8 R CB 1.326 31.620 30.300 -0.009 0.000 1.171 8 R HN 0.617 nan 8.270 nan 0.000 0.445 9 D N 4.816 125.214 120.400 -0.003 0.000 2.363 9 D HA 0.265 4.905 4.640 -0.001 0.000 0.258 9 D C -0.494 175.805 176.300 -0.001 0.000 1.259 9 D CA -0.259 53.740 54.000 -0.002 0.000 0.921 9 D CB 0.363 41.163 40.800 -0.002 0.000 1.201 9 D HN 0.737 nan 8.370 nan 0.000 0.524 10 K N 1.618 122.017 120.400 -0.002 0.000 2.679 10 K HA -0.242 4.078 4.320 -0.001 0.000 0.152 10 K C 0.330 176.930 176.600 -0.000 0.000 1.072 10 K CA 1.328 57.614 56.287 -0.001 0.000 0.373 10 K CB -1.117 31.383 32.500 -0.001 0.000 0.710 10 K HN 0.338 nan 8.250 nan 0.000 0.730 11 N N 1.784 120.484 118.700 0.001 0.000 2.230 11 N HA 0.008 4.748 4.740 -0.001 0.000 0.202 11 N C -0.158 175.354 175.510 0.004 0.000 1.119 11 N CA 0.144 53.196 53.050 0.002 0.000 0.851 11 N CB 0.314 38.803 38.487 0.002 0.000 0.990 11 N HN 0.214 nan 8.380 nan 0.000 0.497 12 R N 1.474 121.976 120.500 0.003 0.000 2.202 12 R HA 0.349 4.689 4.340 -0.001 0.000 0.334 12 R C -1.127 175.176 176.300 0.005 0.000 1.036 12 R CA -0.120 55.983 56.100 0.005 0.000 0.878 12 R CB 0.608 30.910 30.300 0.004 0.000 1.067 12 R HN -0.258 nan 8.270 nan 0.000 0.457 13 V N 5.372 125.291 119.914 0.009 0.000 2.540 13 V HA 0.336 4.455 4.120 -0.001 0.000 0.302 13 V C -0.340 175.762 176.094 0.015 0.000 1.035 13 V CA -0.887 61.418 62.300 0.008 0.000 0.873 13 V CB 1.976 33.803 31.823 0.007 0.000 0.992 13 V HN 0.475 nan 8.190 nan 0.000 0.428 14 V N 6.361 126.280 119.914 0.008 0.000 2.370 14 V HA 0.527 4.646 4.120 -0.001 0.000 0.279 14 V C -0.254 175.842 176.094 0.004 0.000 1.029 14 V CA -0.361 61.947 62.300 0.014 0.000 0.870 14 V CB 1.348 33.175 31.823 0.008 0.000 0.984 14 V HN 0.634 nan 8.190 nan 0.000 0.451 15 L N 4.250 125.489 121.223 0.028 0.000 2.386 15 L HA 0.628 4.968 4.340 -0.001 0.000 0.271 15 L C -0.228 176.649 176.870 0.012 0.000 0.993 15 L CA -0.451 54.377 54.840 -0.021 0.000 0.819 15 L CB 2.403 44.463 42.059 0.002 0.000 1.294 15 L HN 0.641 nan 8.230 nan 0.000 0.414 16 E N 2.303 122.447 120.200 -0.094 0.000 2.129 16 E HA 0.322 4.672 4.350 -0.001 0.000 0.268 16 E C -1.683 174.805 176.600 -0.186 0.000 0.900 16 E CA -0.583 55.787 56.400 -0.049 0.000 0.755 16 E CB 0.979 30.648 29.700 -0.051 0.000 1.117 16 E HN 0.400 nan 8.360 nan 0.000 0.410 17 Y N 2.765 122.969 120.300 -0.159 0.000 2.326 17 Y HA 0.311 4.860 4.550 -0.001 0.000 0.337 17 Y C -0.161 175.436 175.900 -0.505 0.000 1.023 17 Y CA -0.660 57.210 58.100 -0.383 0.000 1.143 17 Y CB 1.489 39.669 38.460 -0.467 0.000 1.183 17 Y HN 0.246 nan 8.280 nan 0.000 0.485 18 V N 5.577 125.252 119.914 -0.400 0.000 2.384 18 V HA 0.343 4.463 4.120 -0.001 0.000 0.287 18 V C -0.622 175.261 176.094 -0.351 0.000 1.020 18 V CA -1.052 61.089 62.300 -0.265 0.000 0.850 18 V CB 0.694 32.447 31.823 -0.118 0.000 0.987 18 V HN 0.467 nan 8.190 nan 0.000 0.436 19 F N 2.368 122.361 119.950 0.072 0.000 2.422 19 F HA 0.729 5.256 4.527 -0.000 0.000 0.333 19 F C 1.059 176.888 175.800 0.047 0.000 1.095 19 F CA -0.344 57.695 58.000 0.066 0.000 1.038 19 F CB 1.428 40.466 39.000 0.063 0.000 1.156 19 F HN 0.578 nan 8.300 nan 0.000 0.483 20 G N 0.450 109.377 108.800 0.211 0.000 2.547 20 G HA2 0.443 4.402 3.960 -0.001 0.000 0.291 20 G HA3 0.443 4.402 3.960 -0.001 0.000 0.291 20 G C 0.754 175.728 174.900 0.123 0.000 1.211 20 G CA -0.263 44.914 45.100 0.128 0.000 0.950 20 G HN 0.876 nan 8.290 nan 0.000 0.504 21 A N -0.482 122.388 122.820 0.084 0.000 1.940 21 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 21 A C 2.114 179.736 177.584 0.063 0.000 1.176 21 A CA 2.368 54.446 52.037 0.068 0.000 0.631 21 A CB -0.411 18.619 19.000 0.049 0.000 0.814 21 A HN 0.668 nan 8.150 nan 0.000 0.446 22 E N 0.324 120.562 120.200 0.062 0.000 2.072 22 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 22 E C 1.826 178.459 176.600 0.056 0.000 0.982 22 E CA 1.724 58.155 56.400 0.052 0.000 0.803 22 E CB -0.337 29.391 29.700 0.047 0.000 0.755 22 E HN 0.703 nan 8.360 nan 0.000 0.453 23 E N -0.034 120.217 120.200 0.084 0.000 2.106 23 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 23 E C 2.195 178.818 176.600 0.038 0.000 0.984 23 E CA 1.225 57.676 56.400 0.085 0.000 0.806 23 E CB -0.145 29.666 29.700 0.185 0.000 0.750 23 E HN 0.357 nan 8.360 nan 0.000 0.458 24 I N 1.069 121.672 120.570 0.056 0.000 2.179 24 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 24 I C 2.573 178.711 176.117 0.036 0.000 1.088 24 I CA 0.970 62.291 61.300 0.034 0.000 1.357 24 I CB -0.379 37.661 38.000 0.066 0.000 1.051 24 I HN 0.099 nan 8.210 nan 0.000 0.409 25 A N 0.278 123.122 122.820 0.041 0.000 1.883 25 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 25 A C 2.255 179.848 177.584 0.015 0.000 1.186 25 A CA 1.687 53.745 52.037 0.035 0.000 0.624 25 A CB -0.724 18.293 19.000 0.028 0.000 0.822 25 A HN 0.469 nan 8.150 nan 0.000 0.444 26 Q N -0.755 119.047 119.800 0.003 0.000 2.096 26 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 26 Q C 2.428 178.392 176.000 -0.060 0.000 0.982 26 Q CA 1.577 57.366 55.803 -0.023 0.000 0.850 26 Q CB -0.399 28.332 28.738 -0.011 0.000 0.901 26 Q HN 0.708 nan 8.270 nan 0.000 0.422 27 A N 1.115 123.906 122.820 -0.048 0.000 1.898 27 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 27 A C 1.820 179.358 177.584 -0.077 0.000 1.181 27 A CA 1.397 53.394 52.037 -0.067 0.000 0.620 27 A CB -0.406 18.562 19.000 -0.053 0.000 0.819 27 A HN 0.335 nan 8.150 nan 0.000 0.442 28 E N -0.030 120.178 120.200 0.014 0.000 2.097 28 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 28 E C 1.472 178.127 176.600 0.091 0.000 1.000 28 E CA 1.315 57.799 56.400 0.141 0.000 0.804 28 E CB -0.252 29.597 29.700 0.248 0.000 0.740 28 E HN 0.527 nan 8.360 nan 0.000 0.454 29 D N 0.597 120.995 120.400 -0.003 0.000 2.117 29 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 29 D C 1.742 177.943 176.300 -0.166 0.000 0.987 29 D CA 1.096 55.065 54.000 -0.051 0.000 0.829 29 D CB -0.082 40.684 40.800 -0.057 0.000 0.961 29 D HN 0.123 nan 8.370 nan 0.000 0.460 30 K N 0.611 120.811 120.400 -0.334 0.000 2.097 30 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 30 K C 2.146 178.296 176.600 -0.750 0.000 1.049 30 K CA 1.050 56.925 56.287 -0.687 0.000 0.933 30 K CB -0.052 31.723 32.500 -1.207 0.000 0.717 30 K HN 0.017 nan 8.250 nan 0.000 0.442 31 A N 1.138 123.651 122.820 -0.511 0.000 1.902 31 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 31 A C 2.392 179.937 177.584 -0.065 0.000 1.181 31 A CA 1.475 53.377 52.037 -0.225 0.000 0.623 31 A CB -0.715 18.065 19.000 -0.367 0.000 0.818 31 A HN 0.066 nan 8.150 nan 0.000 0.443 32 V N -0.113 119.823 119.914 0.037 0.000 2.295 32 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 32 V C 2.628 178.714 176.094 -0.014 0.000 1.049 32 V CA 2.364 64.709 62.300 0.075 0.000 1.024 32 V CB -0.827 31.036 31.823 0.067 0.000 0.648 32 V HN 0.646 nan 8.190 nan 0.000 0.447 33 R N -1.097 119.367 120.500 -0.060 0.000 2.096 33 R HA -0.252 4.088 4.340 -0.001 0.000 0.240 33 R C 2.382 178.666 176.300 -0.027 0.000 1.139 33 R CA 2.391 58.453 56.100 -0.064 0.000 0.952 33 R CB -0.504 29.732 30.300 -0.106 0.000 0.854 33 R HN 0.636 nan 8.270 nan 0.000 0.436 34 Y N 0.729 120.945 120.300 -0.141 0.000 2.163 34 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 34 Y C 1.836 177.677 175.900 -0.099 0.000 1.136 34 Y CA 1.664 59.730 58.100 -0.057 0.000 1.147 34 Y CB -0.165 38.348 38.460 0.089 0.000 0.987 34 Y HN 0.041 nan 8.280 nan 0.000 0.509 35 L N 0.207 121.393 121.223 -0.061 0.000 2.093 35 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 35 L C 2.038 178.819 176.870 -0.149 0.000 1.085 35 L CA 1.170 55.912 54.840 -0.164 0.000 0.755 35 L CB -0.542 41.452 42.059 -0.108 0.000 0.904 35 L HN 0.263 nan 8.230 nan 0.000 0.435 36 N N -0.175 118.462 118.700 -0.105 0.000 2.457 36 N HA -0.125 4.615 4.740 -0.001 0.000 0.180 36 N C 1.617 177.069 175.510 -0.096 0.000 1.050 36 N CA 0.755 53.753 53.050 -0.087 0.000 0.906 36 N CB 0.146 38.593 38.487 -0.067 0.000 0.968 36 N HN 0.488 nan 8.380 nan 0.000 0.445 37 Q N -0.432 119.285 119.800 -0.138 0.000 2.432 37 Q HA 0.143 4.482 4.340 -0.001 0.000 0.205 37 Q C 1.273 177.175 176.000 -0.163 0.000 0.945 37 Q CA 0.608 56.326 55.803 -0.140 0.000 0.924 37 Q CB 0.477 29.120 28.738 -0.158 0.000 1.016 37 Q HN 0.195 nan 8.270 nan 0.000 0.503 38 R N -0.662 119.719 120.500 -0.198 0.000 2.513 38 R HA 0.163 4.502 4.340 -0.001 0.000 0.245 38 R C -0.215 176.018 176.300 -0.112 0.000 0.908 38 R CA 0.152 56.139 56.100 -0.188 0.000 1.023 38 R CB 1.616 31.727 30.300 -0.315 0.000 1.338 38 R HN 0.050 nan 8.270 nan 0.000 0.575 39 V N -1.077 118.782 119.914 -0.092 0.000 2.735 39 V HA 0.557 4.677 4.120 -0.001 0.000 0.310 39 V C -1.157 174.924 176.094 -0.022 0.000 1.061 39 V CA -0.758 61.516 62.300 -0.043 0.000 0.913 39 V CB 2.262 34.068 31.823 -0.029 0.000 1.005 39 V HN 0.043 nan 8.190 nan 0.000 0.428 40 E N 4.072 124.274 120.200 0.002 0.000 2.218 40 E HA 0.644 4.994 4.350 -0.001 0.000 0.263 40 E C -1.068 175.561 176.600 0.048 0.000 0.879 40 E CA -0.837 55.579 56.400 0.026 0.000 0.762 40 E CB 1.986 31.697 29.700 0.019 0.000 1.166 40 E HN 0.965 nan 8.360 nan 0.000 0.415 41 I N 1.063 121.686 120.570 0.089 0.000 2.603 41 I HA 0.672 4.842 4.170 -0.001 0.000 0.300 41 I C -2.549 173.646 176.117 0.131 0.000 1.017 41 I CA -2.824 58.543 61.300 0.113 0.000 1.098 41 I CB 1.697 39.779 38.000 0.137 0.000 1.279 41 I HN 0.290 nan 8.210 nan 0.000 0.437 42 P HA 0.207 nan 4.420 nan 0.000 0.266 42 P C 0.702 177.985 177.300 -0.028 0.000 1.195 42 P CA 0.934 64.048 63.100 0.023 0.000 0.768 42 P CB 0.712 32.416 31.700 0.006 0.000 0.838 43 G N 0.528 109.238 108.800 -0.150 0.000 2.194 43 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.236 43 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.236 43 G C -0.226 174.189 174.900 -0.807 0.000 0.987 43 G CA -0.519 44.311 45.100 -0.451 0.000 0.635 43 G HN 0.411 nan 8.290 nan 0.000 0.520 44 F N 1.273 121.218 119.950 -0.008 0.000 2.561 44 F HA 0.688 5.215 4.527 -0.000 0.000 0.313 44 F C 0.626 176.419 175.800 -0.011 0.000 1.126 44 F CA -1.402 56.592 58.000 -0.010 0.000 0.918 44 F CB 1.209 40.203 39.000 -0.011 0.000 1.199 44 F HN -0.147 nan 8.300 nan 0.000 0.444 45 R N 1.636 122.231 120.500 0.159 0.000 2.619 45 R HA -0.039 4.300 4.340 -0.001 0.000 0.268 45 R C 0.323 176.674 176.300 0.085 0.000 0.990 45 R CA -0.163 55.991 56.100 0.090 0.000 1.092 45 R CB 0.319 30.658 30.300 0.065 0.000 0.935 45 R HN 0.657 nan 8.270 nan 0.000 0.415 46 K N 1.466 121.894 120.400 0.047 0.000 2.367 46 K HA -0.078 4.242 4.320 -0.001 0.000 0.275 46 K C 0.549 177.156 176.600 0.012 0.000 1.125 46 K CA 1.296 57.599 56.287 0.025 0.000 1.133 46 K CB -0.254 32.252 32.500 0.010 0.000 0.875 46 K HN 0.819 nan 8.250 nan 0.000 0.467 47 G N 4.264 113.064 108.800 0.001 0.000 2.141 47 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.231 47 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.231 47 G C 0.257 175.147 174.900 -0.017 0.000 0.984 47 G CA -0.167 44.922 45.100 -0.019 0.000 0.660 47 G HN 0.661 nan 8.290 nan 0.000 0.525 48 R N -0.239 120.263 120.500 0.002 0.000 2.629 48 R HA 0.330 4.670 4.340 -0.001 0.000 0.386 48 R C 0.805 177.066 176.300 -0.065 0.000 1.071 48 R CA -0.353 55.748 56.100 0.003 0.000 1.104 48 R CB 0.114 30.451 30.300 0.061 0.000 1.370 48 R HN 0.498 nan 8.270 nan 0.000 0.574 49 I N 3.618 124.091 120.570 -0.163 0.000 2.517 49 I HA 0.092 4.261 4.170 -0.001 0.000 0.285 49 I C -1.905 173.990 176.117 -0.369 0.000 1.106 49 I CA -1.626 59.402 61.300 -0.454 0.000 1.402 49 I CB 0.274 38.046 38.000 -0.380 0.000 1.399 49 I HN -0.304 nan 8.210 nan 0.000 0.535 50 P HA 0.004 nan 4.420 nan 0.000 0.269 50 P C 0.554 177.716 177.300 -0.231 0.000 1.209 50 P CA -0.335 62.611 63.100 -0.257 0.000 0.776 50 P CB 0.703 32.275 31.700 -0.214 0.000 0.876 51 K N 2.750 123.053 120.400 -0.161 0.000 2.059 51 K HA -0.276 4.044 4.320 -0.001 0.000 0.212 51 K C 1.446 177.888 176.600 -0.264 0.000 1.050 51 K CA 1.843 58.022 56.287 -0.179 0.000 0.927 51 K CB -0.319 32.104 32.500 -0.127 0.000 0.714 51 K HN 0.300 nan 8.250 nan 0.000 0.447 52 N N 0.268 118.846 118.700 -0.203 0.000 2.205 52 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 52 N C 1.722 177.124 175.510 -0.180 0.000 1.015 52 N CA 1.366 54.306 53.050 -0.184 0.000 0.862 52 N CB -0.191 38.227 38.487 -0.114 0.000 0.986 52 N HN 0.082 nan 8.380 nan 0.000 0.429 53 V N 1.331 121.128 119.914 -0.195 0.000 2.323 53 V HA -0.100 4.020 4.120 -0.001 0.000 0.244 53 V C 2.422 178.421 176.094 -0.158 0.000 1.041 53 V CA 0.928 63.123 62.300 -0.174 0.000 1.025 53 V CB -0.496 31.136 31.823 -0.318 0.000 0.656 53 V HN 0.176 nan 8.190 nan 0.000 0.451 54 L N -0.140 120.967 121.223 -0.193 0.000 2.012 54 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 54 L C 2.635 179.413 176.870 -0.154 0.000 1.073 54 L CA 1.861 56.634 54.840 -0.113 0.000 0.748 54 L CB -0.684 41.356 42.059 -0.032 0.000 0.891 54 L HN 0.292 nan 8.230 nan 0.000 0.431 55 K N -0.532 119.616 120.400 -0.421 0.000 2.152 55 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 55 K C 2.082 178.592 176.600 -0.150 0.000 1.048 55 K CA 1.578 57.602 56.287 -0.438 0.000 0.933 55 K CB -0.201 31.972 32.500 -0.544 0.000 0.721 55 K HN 0.341 nan 8.250 nan 0.000 0.447 56 M N 0.951 120.483 119.600 -0.113 0.000 2.134 56 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 56 M C 1.651 177.949 176.300 -0.003 0.000 1.076 56 M CA 1.492 56.765 55.300 -0.045 0.000 1.143 56 M CB 0.138 32.715 32.600 -0.038 0.000 1.346 56 M HN -0.101 nan 8.290 nan 0.000 0.421 57 K N 0.947 121.349 120.400 0.004 0.000 1.991 57 K HA -0.114 4.206 4.320 -0.001 0.000 0.212 57 K C 1.975 178.613 176.600 0.064 0.000 1.049 57 K CA 1.521 57.830 56.287 0.037 0.000 0.932 57 K CB -1.048 31.476 32.500 0.040 0.000 0.717 57 K HN 0.455 nan 8.250 nan 0.000 0.441 58 L N 0.031 121.311 121.223 0.095 0.000 2.156 58 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 58 L C 1.752 178.704 176.870 0.137 0.000 1.095 58 L CA 0.823 55.756 54.840 0.155 0.000 0.770 58 L CB -1.104 41.123 42.059 0.279 0.000 0.914 58 L HN 0.423 nan 8.230 nan 0.000 0.439 59 G N 1.000 109.861 108.800 0.101 0.000 2.591 59 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.298 59 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.298 59 G C 0.678 175.651 174.900 0.121 0.000 1.195 59 G CA 0.567 45.716 45.100 0.081 0.000 0.989 59 G HN 0.409 nan 8.290 nan 0.000 0.551 60 E N 0.834 121.090 120.200 0.093 0.000 2.409 60 E HA -0.024 4.325 4.350 -0.001 0.000 0.198 60 E C 2.155 178.815 176.600 0.100 0.000 1.024 60 E CA 0.792 57.246 56.400 0.090 0.000 0.861 60 E CB 0.025 29.757 29.700 0.054 0.000 0.788 60 E HN 0.650 nan 8.360 nan 0.000 0.521 61 E N 0.212 120.482 120.200 0.117 0.000 2.274 61 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 61 E C 1.551 178.257 176.600 0.177 0.000 0.996 61 E CA 0.213 56.673 56.400 0.101 0.000 0.840 61 E CB -0.004 29.765 29.700 0.115 0.000 0.772 61 E HN 0.202 nan 8.360 nan 0.000 0.491 62 F N 1.837 121.863 119.950 0.128 0.000 2.171 62 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 62 F C 2.165 178.051 175.800 0.143 0.000 1.090 62 F CA 1.524 59.632 58.000 0.179 0.000 1.293 62 F CB 0.052 39.115 39.000 0.106 0.000 1.013 62 F HN 0.001 nan 8.300 nan 0.000 0.486 63 Q N -0.073 119.842 119.800 0.193 0.000 2.135 63 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 63 Q C 2.042 178.008 176.000 -0.056 0.000 0.981 63 Q CA 1.573 57.421 55.803 0.076 0.000 0.856 63 Q CB -0.286 28.500 28.738 0.080 0.000 0.902 63 Q HN 0.429 nan 8.270 nan 0.000 0.425 64 E N 0.116 120.253 120.200 -0.104 0.000 2.085 64 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 64 E C 1.805 178.219 176.600 -0.309 0.000 0.994 64 E CA 1.261 57.527 56.400 -0.223 0.000 0.801 64 E CB -0.324 29.193 29.700 -0.305 0.000 0.743 64 E HN 0.479 nan 8.360 nan 0.000 0.453 65 Y N 1.415 121.573 120.300 -0.238 0.000 2.200 65 Y HA -0.142 4.408 4.550 -0.001 0.000 0.290 65 Y C 2.692 178.456 175.900 -0.227 0.000 1.137 65 Y CA 1.517 59.447 58.100 -0.285 0.000 1.163 65 Y CB -0.788 37.477 38.460 -0.325 0.000 0.988 65 Y HN 0.013 nan 8.280 nan 0.000 0.518 66 T N 0.455 114.915 114.554 -0.156 0.000 2.684 66 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 66 T C 2.076 176.722 174.700 -0.090 0.000 1.036 66 T CA 1.548 63.589 62.100 -0.098 0.000 1.148 66 T CB -0.633 68.194 68.868 -0.069 0.000 0.863 66 T HN 0.219 nan 8.240 nan 0.000 0.436 67 L N 0.724 121.869 121.223 -0.130 0.000 2.093 67 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 67 L C 2.519 179.260 176.870 -0.216 0.000 1.085 67 L CA 1.013 55.752 54.840 -0.167 0.000 0.755 67 L CB -0.521 41.463 42.059 -0.126 0.000 0.904 67 L HN 0.142 nan 8.230 nan 0.000 0.435 68 D N -0.023 120.223 120.400 -0.256 0.000 2.116 68 D HA -0.214 4.426 4.640 -0.001 0.000 0.193 68 D C 2.052 178.091 176.300 -0.435 0.000 0.998 68 D CA 1.652 55.420 54.000 -0.387 0.000 0.836 68 D CB -0.218 40.251 40.800 -0.552 0.000 0.951 68 D HN 0.211 nan 8.370 nan 0.000 0.449 69 F N 0.485 120.302 119.950 -0.221 0.000 2.259 69 F HA 0.031 4.557 4.527 -0.001 0.000 0.298 69 F C 2.399 178.051 175.800 -0.247 0.000 1.088 69 F CA 0.307 58.184 58.000 -0.205 0.000 1.358 69 F CB -0.391 38.502 39.000 -0.179 0.000 1.040 69 F HN -0.073 nan 8.300 nan 0.000 0.505 70 L N -0.951 120.147 121.223 -0.208 0.000 2.046 70 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 70 L C 2.446 179.060 176.870 -0.427 0.000 1.077 70 L CA 1.254 55.775 54.840 -0.532 0.000 0.747 70 L CB -0.580 40.888 42.059 -0.985 0.000 0.896 70 L HN 0.153 nan 8.230 nan 0.000 0.432 71 M N -0.374 119.053 119.600 -0.287 0.000 2.195 71 M HA -0.249 4.230 4.480 -0.001 0.000 0.260 71 M C 1.179 177.391 176.300 -0.146 0.000 1.066 71 M CA 1.485 56.678 55.300 -0.179 0.000 1.089 71 M CB -0.336 32.158 32.600 -0.177 0.000 1.377 71 M HN 0.187 nan 8.290 nan 0.000 0.411 72 D N 0.022 120.341 120.400 -0.135 0.000 2.378 72 D HA -0.013 4.627 4.640 -0.001 0.000 0.227 72 D C 1.647 177.927 176.300 -0.033 0.000 1.012 72 D CA 0.792 54.746 54.000 -0.076 0.000 0.905 72 D CB -0.077 40.706 40.800 -0.029 0.000 0.895 72 D HN 0.400 nan 8.370 nan 0.000 0.532 73 L N -0.194 121.012 121.223 -0.027 0.000 2.446 73 L HA 0.118 4.457 4.340 -0.001 0.000 0.219 73 L C 2.132 179.003 176.870 0.001 0.000 1.116 73 L CA 0.125 54.988 54.840 0.038 0.000 0.844 73 L CB 0.145 42.292 42.059 0.147 0.000 0.970 73 L HN -0.005 nan 8.230 nan 0.000 0.457 74 I N 0.572 121.079 120.570 -0.106 0.000 2.133 74 I HA -0.163 4.007 4.170 -0.001 0.000 0.238 74 I C -0.274 175.771 176.117 -0.120 0.000 1.074 74 I CA 1.241 62.372 61.300 -0.281 0.000 1.342 74 I CB -1.513 36.199 38.000 -0.481 0.000 1.053 74 I HN 0.135 nan 8.210 nan 0.000 0.404 75 P HA -0.243 nan 4.420 nan 0.000 0.218 75 P C 1.227 178.529 177.300 0.003 0.000 1.152 75 P CA 1.743 64.826 63.100 -0.029 0.000 0.857 75 P CB -0.133 31.551 31.700 -0.028 0.000 0.787 76 D N -1.203 119.204 120.400 0.011 0.000 2.219 76 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 76 D C 1.538 177.868 176.300 0.050 0.000 0.970 76 D CA 1.721 55.739 54.000 0.030 0.000 0.851 76 D CB -0.062 40.758 40.800 0.033 0.000 0.943 76 D HN 0.211 nan 8.370 nan 0.000 0.488 77 T N -1.705 112.894 114.554 0.074 0.000 3.072 77 T HA -0.005 4.345 4.350 -0.001 0.000 0.266 77 T C 1.979 176.745 174.700 0.109 0.000 1.127 77 T CA 0.397 62.569 62.100 0.121 0.000 1.107 77 T CB -0.099 68.916 68.868 0.246 0.000 0.910 77 T HN 0.137 nan 8.240 nan 0.000 0.513 78 L N 0.307 121.579 121.223 0.082 0.000 2.766 78 L HA 0.356 4.696 4.340 -0.001 0.000 0.242 78 L C 2.334 179.229 176.870 0.041 0.000 1.136 78 L CA -0.179 54.702 54.840 0.068 0.000 0.933 78 L CB -0.056 42.044 42.059 0.068 0.000 1.241 78 L HN 0.280 nan 8.230 nan 0.000 0.522 79 K N 0.208 120.629 120.400 0.035 0.000 2.360 79 K HA -0.168 4.152 4.320 -0.001 0.000 0.201 79 K C 0.982 177.595 176.600 0.022 0.000 1.046 79 K CA 1.547 57.849 56.287 0.024 0.000 0.945 79 K CB -0.206 32.306 32.500 0.022 0.000 0.750 79 K HN 0.311 nan 8.250 nan 0.000 0.464 80 D N 0.768 121.183 120.400 0.024 0.000 2.340 80 D HA -0.046 4.593 4.640 -0.001 0.000 0.220 80 D C 0.153 176.464 176.300 0.017 0.000 1.039 80 D CA 0.113 54.124 54.000 0.019 0.000 0.866 80 D CB 0.068 40.880 40.800 0.019 0.000 0.913 80 D HN 0.156 nan 8.370 nan 0.000 0.523 81 R N 0.360 120.872 120.500 0.021 0.000 2.604 81 R HA 0.416 4.756 4.340 -0.001 0.000 0.287 81 R C -0.117 176.192 176.300 0.015 0.000 0.970 81 R CA -0.774 55.337 56.100 0.018 0.000 0.946 81 R CB 1.858 32.172 30.300 0.023 0.000 1.127 81 R HN -0.107 nan 8.270 nan 0.000 0.473 82 K N 3.432 123.839 120.400 0.012 0.000 2.268 82 K HA 0.320 4.639 4.320 -0.001 0.000 0.276 82 K C -0.952 175.654 176.600 0.010 0.000 1.080 82 K CA -0.175 56.118 56.287 0.010 0.000 0.910 82 K CB 0.413 32.917 32.500 0.007 0.000 1.163 82 K HN 0.410 nan 8.250 nan 0.000 0.465 83 L N 5.328 126.557 121.223 0.010 0.000 2.362 83 L HA 0.365 4.705 4.340 -0.001 0.000 0.271 83 L C 1.265 178.139 176.870 0.006 0.000 1.002 83 L CA -0.968 53.877 54.840 0.010 0.000 0.818 83 L CB 1.653 43.720 42.059 0.013 0.000 1.298 83 L HN 0.534 nan 8.230 nan 0.000 0.420 84 I N 1.438 122.011 120.570 0.005 0.000 2.286 84 I HA -0.035 4.134 4.170 -0.001 0.000 0.245 84 I C 0.783 176.901 176.117 0.001 0.000 1.104 84 I CA 1.412 62.714 61.300 0.003 0.000 1.397 84 I CB -0.478 37.523 38.000 0.002 0.000 1.072 84 I HN 0.418 nan 8.210 nan 0.000 0.417 85 L N -0.817 120.407 121.223 0.002 0.000 2.256 85 L HA 0.410 4.750 4.340 -0.001 0.000 0.261 85 L C 0.411 177.280 176.870 -0.002 0.000 1.022 85 L CA -0.690 54.150 54.840 -0.001 0.000 0.828 85 L CB 1.427 43.485 42.059 -0.002 0.000 1.374 85 L HN -0.181 nan 8.230 nan 0.000 0.436 86 S N 0.165 115.861 115.700 -0.007 0.000 2.585 86 S HA 0.275 4.744 4.470 -0.001 0.000 0.273 86 S C -2.250 172.344 174.600 -0.010 0.000 1.339 86 S CA -0.716 57.477 58.200 -0.011 0.000 1.028 86 S CB 0.339 63.527 63.200 -0.020 0.000 0.906 86 S HN 0.360 nan 8.310 nan 0.000 0.528 87 P HA 0.190 nan 4.420 nan 0.000 0.266 87 P C -0.887 176.405 177.300 -0.012 0.000 1.195 87 P CA 0.116 63.213 63.100 -0.005 0.000 0.768 87 P CB 0.197 31.888 31.700 -0.014 0.000 0.838 88 I N 2.615 123.184 120.570 -0.003 0.000 2.321 88 I HA 0.132 4.302 4.170 -0.001 0.000 0.291 88 I C -0.047 176.069 176.117 -0.003 0.000 0.998 88 I CA -0.879 60.417 61.300 -0.008 0.000 1.227 88 I CB 1.338 39.335 38.000 -0.004 0.000 1.368 88 I HN 0.006 nan 8.210 nan 0.000 0.466 89 V N 5.920 125.825 119.914 -0.014 0.000 2.470 89 V HA 0.058 4.178 4.120 -0.001 0.000 0.276 89 V C 1.205 177.297 176.094 -0.003 0.000 1.040 89 V CA 0.290 62.585 62.300 -0.008 0.000 1.008 89 V CB 0.916 32.723 31.823 -0.027 0.000 0.990 89 V HN 0.959 nan 8.190 nan 0.000 0.477 90 T N 0.803 115.364 114.554 0.010 0.000 2.985 90 T HA 0.300 4.649 4.350 -0.001 0.000 0.254 90 T C 0.290 174.996 174.700 0.010 0.000 1.021 90 T CA -0.038 62.067 62.100 0.008 0.000 0.957 90 T CB 0.417 69.292 68.868 0.012 0.000 1.047 90 T HN 0.624 nan 8.240 nan 0.000 0.511 91 E N -0.005 120.205 120.200 0.018 0.000 2.363 91 E HA 0.563 4.913 4.350 -0.001 0.000 0.281 91 E C -1.745 174.874 176.600 0.031 0.000 0.953 91 E CA -0.817 55.596 56.400 0.021 0.000 0.778 91 E CB 1.872 31.588 29.700 0.027 0.000 1.220 91 E HN 0.165 nan 8.360 nan 0.000 0.431 92 R N 1.819 122.331 120.500 0.021 0.000 2.725 92 R HA 0.493 4.832 4.340 -0.001 0.000 0.277 92 R C -1.387 174.931 176.300 0.029 0.000 0.987 92 R CA -0.755 55.362 56.100 0.028 0.000 0.901 92 R CB 2.242 32.537 30.300 -0.008 0.000 1.207 92 R HN 0.515 nan 8.270 nan 0.000 0.463 93 E N 3.125 123.355 120.200 0.049 0.000 2.347 93 E HA 0.284 4.633 4.350 -0.001 0.000 0.285 93 E C -1.978 174.659 176.600 0.060 0.000 0.925 93 E CA -0.557 55.870 56.400 0.046 0.000 0.779 93 E CB 1.996 31.725 29.700 0.049 0.000 1.233 93 E HN 0.439 nan 8.360 nan 0.000 0.414 94 L N 3.898 125.149 121.223 0.047 0.000 2.409 94 L HA 0.575 4.915 4.340 -0.001 0.000 0.272 94 L C -1.466 175.435 176.870 0.053 0.000 0.980 94 L CA -0.664 54.210 54.840 0.057 0.000 0.826 94 L CB 1.239 43.327 42.059 0.048 0.000 1.268 94 L HN 0.344 nan 8.230 nan 0.000 0.407 95 K N 3.829 124.263 120.400 0.056 0.000 2.358 95 K HA 0.384 4.704 4.320 -0.001 0.000 0.260 95 K C -1.062 175.567 176.600 0.049 0.000 0.956 95 K CA -0.745 55.570 56.287 0.047 0.000 0.834 95 K CB 1.706 34.231 32.500 0.041 0.000 1.102 95 K HN 0.534 nan 8.250 nan 0.000 0.431 96 D N 0.964 121.392 120.400 0.046 0.000 2.361 96 D HA -0.046 4.594 4.640 -0.001 0.000 0.239 96 D C 0.231 176.552 176.300 0.035 0.000 1.200 96 D CA -0.208 53.818 54.000 0.043 0.000 0.915 96 D CB 1.198 42.021 40.800 0.039 0.000 1.170 96 D HN 0.084 nan 8.370 nan 0.000 0.444 97 V N 0.805 120.737 119.914 0.031 0.000 2.814 97 V HA 0.121 4.241 4.120 -0.001 0.000 0.307 97 V C 0.234 176.340 176.094 0.020 0.000 1.089 97 V CA 1.077 63.393 62.300 0.025 0.000 1.212 97 V CB 1.002 32.837 31.823 0.021 0.000 0.912 97 V HN 0.623 nan 8.190 nan 0.000 0.497 98 T N 4.504 119.069 114.554 0.019 0.000 2.883 98 T HA 0.798 5.148 4.350 -0.001 0.000 0.301 98 T C -0.970 173.737 174.700 0.013 0.000 1.158 98 T CA 0.083 62.192 62.100 0.015 0.000 1.007 98 T CB 1.586 70.463 68.868 0.016 0.000 1.186 98 T HN 1.564 nan 8.240 nan 0.000 0.499 99 A N 2.638 125.464 122.820 0.010 0.000 2.574 99 A HA 0.889 5.209 4.320 -0.001 0.000 0.297 99 A C -1.033 176.555 177.584 0.007 0.000 1.062 99 A CA -0.791 51.251 52.037 0.009 0.000 0.686 99 A CB 1.772 20.777 19.000 0.008 0.000 1.285 99 A HN 0.894 nan 8.150 nan 0.000 0.403 100 R N 0.974 121.477 120.500 0.006 0.000 2.584 100 R HA 0.686 5.026 4.340 -0.001 0.000 0.276 100 R C -2.300 174.003 176.300 0.004 0.000 1.046 100 R CA -0.364 55.739 56.100 0.005 0.000 0.906 100 R CB 2.168 32.471 30.300 0.005 0.000 1.215 100 R HN 0.616 nan 8.270 nan 0.000 0.449 101 V N 4.337 124.253 119.914 0.003 0.000 2.577 101 V HA 0.420 4.540 4.120 -0.001 0.000 0.303 101 V C -0.655 175.439 176.094 0.000 0.000 1.042 101 V CA -0.818 61.483 62.300 0.002 0.000 0.872 101 V CB 2.064 33.889 31.823 0.003 0.000 0.998 101 V HN 0.523 nan 8.190 nan 0.000 0.423 102 V N 5.605 125.519 119.914 -0.000 0.000 2.394 102 V HA 0.639 4.758 4.120 -0.001 0.000 0.282 102 V C -0.018 176.074 176.094 -0.004 0.000 1.031 102 V CA -0.481 61.817 62.300 -0.003 0.000 0.881 102 V CB 1.658 33.480 31.823 -0.003 0.000 0.982 102 V HN 0.762 nan 8.190 nan 0.000 0.451 103 V N 1.990 121.899 119.914 -0.008 0.000 2.960 103 V HA 0.744 4.864 4.120 -0.001 0.000 0.315 103 V C -0.576 175.502 176.094 -0.026 0.000 1.087 103 V CA -0.720 61.574 62.300 -0.010 0.000 0.982 103 V CB 2.241 34.061 31.823 -0.006 0.000 1.039 103 V HN 0.846 nan 8.190 nan 0.000 0.437 104 E N 1.773 121.955 120.200 -0.030 0.000 2.183 104 E HA 0.672 5.022 4.350 -0.001 0.000 0.271 104 E C -0.980 175.552 176.600 -0.113 0.000 0.919 104 E CA -0.770 55.579 56.400 -0.084 0.000 0.781 104 E CB 2.467 32.125 29.700 -0.070 0.000 1.140 104 E HN 0.964 nan 8.360 nan 0.000 0.402 105 V N 0.106 119.893 119.914 -0.213 0.000 2.914 105 V HA 0.562 4.681 4.120 -0.001 0.000 0.314 105 V C -1.170 174.684 176.094 -0.399 0.000 1.084 105 V CA -0.849 61.346 62.300 -0.174 0.000 0.963 105 V CB 1.740 33.521 31.823 -0.070 0.000 1.025 105 V HN 0.689 nan 8.190 nan 0.000 0.432 106 H N 1.244 120.315 119.070 0.002 0.000 2.762 106 H HA 0.516 5.072 4.556 -0.001 0.000 0.310 106 H C -0.473 174.856 175.328 0.001 0.000 1.004 106 H CA -0.345 55.703 56.048 0.001 0.000 1.267 106 H CB 1.116 30.879 29.762 0.001 0.000 1.437 106 H HN 0.796 nan 8.280 nan 0.000 0.498 107 E N 1.865 122.103 120.200 0.063 0.000 2.373 107 E HA 0.023 4.373 4.350 -0.001 0.000 0.267 107 E C -0.040 176.592 176.600 0.052 0.000 1.032 107 E CA -0.482 55.943 56.400 0.042 0.000 0.889 107 E CB 1.142 30.852 29.700 0.016 0.000 0.984 107 E HN 0.499 nan 8.360 nan 0.000 0.425 108 E N 2.323 122.545 120.200 0.038 0.000 2.529 108 E HA 0.084 4.434 4.350 -0.001 0.000 0.259 108 E C -1.747 174.868 176.600 0.025 0.000 0.966 108 E CA -0.226 56.192 56.400 0.030 0.000 0.937 108 E CB 0.287 29.999 29.700 0.020 0.000 0.923 108 E HN 0.482 nan 8.360 nan 0.000 0.468 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.112 63.100 0.019 0.000 0.800 109 P CB 0.000 31.712 31.700 0.019 0.000 0.726