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 1y4l_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 0.000 174.649 174.600 0.082 0.000 1.055 1 S CA 0.000 58.259 58.200 0.098 0.000 1.107 1 S CB 0.000 63.288 63.200 0.146 0.000 0.593 2 L N 0.195 121.407 121.223 -0.019 0.000 2.187 2 L HA 0.006 4.356 4.340 0.016 0.000 0.213 2 L C 2.054 178.843 176.870 -0.134 0.000 1.100 2 L CA 1.523 56.310 54.840 -0.088 0.000 0.765 2 L CB -0.700 41.234 42.059 -0.208 0.000 0.904 2 L HN 0.680 nan 8.230 nan 0.000 0.437 3 F N 0.218 120.179 119.950 0.019 0.000 2.102 3 F HA -0.222 4.310 4.527 0.008 0.000 0.298 3 F C 2.490 178.294 175.800 0.007 0.000 1.105 3 F CA 1.219 59.220 58.000 0.002 0.000 1.239 3 F CB -0.261 38.724 39.000 -0.025 0.000 0.991 3 F HN -0.011 nan 8.300 nan 0.000 0.474 4 E N 0.255 120.545 120.200 0.150 0.000 2.077 4 E HA -0.194 4.166 4.350 0.016 0.000 0.193 4 E C 1.975 178.660 176.600 0.142 0.000 0.989 4 E CA 0.931 57.399 56.400 0.113 0.000 0.800 4 E CB -0.525 28.983 29.700 -0.320 0.000 0.746 4 E HN 0.236 nan 8.360 nan 0.000 0.452 5 L N 0.373 121.676 121.223 0.133 0.000 2.017 5 L HA -0.051 4.298 4.340 0.016 0.000 0.208 5 L C 2.127 179.020 176.870 0.038 0.000 1.073 5 L CA 2.440 57.343 54.840 0.105 0.000 0.745 5 L CB -1.085 41.066 42.059 0.154 0.000 0.894 5 L HN 0.174 nan 8.230 nan 0.000 0.432 6 G N -0.866 107.963 108.800 0.047 0.000 2.440 6 G HA2 -0.330 3.640 3.960 0.016 0.000 0.218 6 G HA3 -0.330 3.640 3.960 0.016 0.000 0.218 6 G C 1.742 176.672 174.900 0.049 0.000 1.154 6 G CA 0.910 46.033 45.100 0.039 0.000 0.767 6 G HN 0.455 nan 8.290 nan 0.000 0.552 7 K N -0.401 120.053 120.400 0.090 0.000 2.057 7 K HA 0.039 4.368 4.320 0.016 0.000 0.206 7 K C 2.647 179.287 176.600 0.065 0.000 1.050 7 K CA 0.992 57.335 56.287 0.093 0.000 0.935 7 K CB -0.211 32.394 32.500 0.174 0.000 0.715 7 K HN 0.293 nan 8.250 nan 0.000 0.439 8 M N 0.489 120.125 119.600 0.061 0.000 2.080 8 M HA -0.189 4.301 4.480 0.016 0.000 0.260 8 M C 2.140 178.416 176.300 -0.040 0.000 1.068 8 M CA 1.596 56.881 55.300 -0.024 0.000 1.109 8 M CB -0.325 32.189 32.600 -0.143 0.000 1.342 8 M HN 0.163 nan 8.290 nan 0.000 0.405 9 I N 0.038 120.572 120.570 -0.060 0.000 2.208 9 I HA -0.307 3.873 4.170 0.016 0.000 0.245 9 I C 2.425 178.522 176.117 -0.034 0.000 1.097 9 I CA 0.948 62.194 61.300 -0.090 0.000 1.363 9 I CB -0.441 37.487 38.000 -0.121 0.000 1.051 9 I HN 0.270 nan 8.210 nan 0.000 0.413 10 L N 0.674 121.886 121.223 -0.017 0.000 2.012 10 L HA -0.266 4.084 4.340 0.016 0.000 0.210 10 L C 2.514 179.340 176.870 -0.074 0.000 1.073 10 L CA 1.913 56.738 54.840 -0.026 0.000 0.748 10 L CB -0.672 41.368 42.059 -0.032 0.000 0.891 10 L HN 0.233 nan 8.230 nan 0.000 0.431 11 Q N -0.892 118.825 119.800 -0.139 0.000 2.084 11 Q HA -0.197 4.152 4.340 0.016 0.000 0.202 11 Q C 2.138 178.106 176.000 -0.053 0.000 0.978 11 Q CA 1.789 57.412 55.803 -0.301 0.000 0.844 11 Q CB -0.136 28.265 28.738 -0.562 0.000 0.898 11 Q HN 0.554 nan 8.270 nan 0.000 0.426 12 E N -0.422 119.807 120.200 0.048 0.000 2.046 12 E HA -0.084 4.275 4.350 0.016 0.000 0.190 12 E C 1.858 178.498 176.600 0.066 0.000 0.982 12 E CA 1.222 57.694 56.400 0.120 0.000 0.800 12 E CB -0.029 29.708 29.700 0.061 0.000 0.756 12 E HN 0.210 nan 8.360 nan 0.000 0.449 13 T N -1.353 113.214 114.554 0.023 0.000 3.044 13 T HA 0.145 4.505 4.350 0.016 0.000 0.255 13 T C 1.137 175.849 174.700 0.020 0.000 1.073 13 T CA 0.966 63.082 62.100 0.027 0.000 1.125 13 T CB 0.258 69.151 68.868 0.042 0.000 0.908 13 T HN 0.419 nan 8.240 nan 0.000 0.480 14 G N 1.770 110.575 108.800 0.008 0.000 2.162 14 G HA2 -0.205 3.764 3.960 0.016 0.000 0.260 14 G HA3 -0.205 3.764 3.960 0.016 0.000 0.260 14 G C 0.033 174.923 174.900 -0.017 0.000 0.976 14 G CA 0.059 45.154 45.100 -0.008 0.000 0.655 14 G HN 0.374 nan 8.290 nan 0.000 0.533 15 K N 0.409 120.809 120.400 -0.000 0.000 2.156 15 K HA 0.296 4.626 4.320 0.016 0.000 0.254 15 K C 0.185 176.789 176.600 0.007 0.000 0.950 15 K CA -1.073 55.199 56.287 -0.025 0.000 0.849 15 K CB 1.118 33.574 32.500 -0.073 0.000 1.100 15 K HN 0.327 nan 8.250 nan 0.000 0.434 16 N N 4.003 122.694 118.700 -0.016 0.000 2.386 16 N HA -0.072 4.678 4.740 0.016 0.000 0.273 16 N C -1.412 174.121 175.510 0.037 0.000 1.331 16 N CA -0.944 52.111 53.050 0.008 0.000 0.891 16 N CB 0.661 39.146 38.487 -0.003 0.000 1.139 16 N HN 0.184 nan 8.380 nan 0.000 0.487 17 P HA -0.146 nan 4.420 nan 0.000 0.217 17 P C 0.810 178.196 177.300 0.143 0.000 1.151 17 P CA 1.015 64.220 63.100 0.175 0.000 0.828 17 P CB 0.057 31.825 31.700 0.114 0.000 0.788 18 A N 0.739 123.612 122.820 0.089 0.000 1.877 18 A HA -0.206 4.123 4.320 0.016 0.000 0.216 18 A C 2.428 180.067 177.584 0.091 0.000 1.186 18 A CA 2.171 54.261 52.037 0.088 0.000 0.620 18 A CB -1.284 17.758 19.000 0.070 0.000 0.822 18 A HN 0.162 nan 8.150 nan 0.000 0.443 19 K N -0.302 120.135 120.400 0.062 0.000 2.025 19 K HA -0.026 4.304 4.320 0.016 0.000 0.207 19 K C 0.984 177.566 176.600 -0.031 0.000 1.049 19 K CA 1.224 57.545 56.287 0.058 0.000 0.933 19 K CB -0.141 32.382 32.500 0.039 0.000 0.714 19 K HN 0.439 nan 8.250 nan 0.000 0.438 23 G N 1.029 109.941 108.800 0.186 0.000 2.484 23 G HA2 0.285 4.255 3.960 0.016 0.000 0.218 23 G HA3 0.285 4.255 3.960 0.016 0.000 0.218 23 G C 0.595 175.594 174.900 0.166 0.000 1.130 23 G CA 0.880 46.076 45.100 0.159 0.000 0.784 23 G HN 0.368 nan 8.290 nan 0.000 0.543 24 A N -0.936 121.986 122.820 0.171 0.000 2.839 24 A HA 0.552 4.882 4.320 0.016 0.000 0.303 24 A C -1.725 175.937 177.584 0.129 0.000 1.181 24 A CA -0.513 51.626 52.037 0.170 0.000 0.808 24 A CB 0.272 19.419 19.000 0.245 0.000 1.391 24 A HN 0.245 nan 8.150 nan 0.000 0.433 25 Y N 1.576 121.896 120.300 0.033 0.000 2.391 25 Y HA 0.542 5.101 4.550 0.015 0.000 0.341 25 Y C 0.816 176.709 175.900 -0.012 0.000 0.965 25 Y CA 0.562 58.653 58.100 -0.016 0.000 1.067 25 Y CB 1.598 40.056 38.460 -0.003 0.000 1.199 25 Y HN 1.765 nan 8.280 nan 0.000 0.450 26 G N 2.777 111.350 108.800 -0.378 0.000 2.578 26 G HA2 -0.339 3.631 3.960 0.016 0.000 0.284 26 G HA3 -0.339 3.631 3.960 0.016 0.000 0.284 26 G C 0.725 175.548 174.900 -0.128 0.000 1.283 26 G CA 0.136 44.969 45.100 -0.446 0.000 0.944 26 G HN 0.932 nan 8.290 nan 0.000 0.558 27 c N 0.505 118.999 118.600 -0.177 0.000 2.673 27 c HA 0.256 4.836 4.570 0.016 0.000 0.264 27 c C 2.163 176.288 174.090 0.058 0.000 1.304 27 c CA 0.884 57.209 56.329 -0.008 0.000 1.727 27 c CB -1.070 41.411 42.510 -0.048 0.000 1.932 27 c HN 0.617 nan 8.230 nan 0.000 0.563 28 N N -1.064 117.678 118.700 0.070 0.000 2.297 28 N HA 0.080 4.829 4.740 0.016 0.000 0.208 28 N C -0.236 175.336 175.510 0.103 0.000 1.176 28 N CA 0.209 53.315 53.050 0.093 0.000 0.882 28 N CB 0.359 38.925 38.487 0.132 0.000 1.134 28 N HN 0.329 nan 8.380 nan 0.000 0.489 29 c N 2.215 120.902 118.600 0.145 0.000 2.373 29 c HA 0.698 5.278 4.570 0.016 0.000 0.354 29 c C 1.321 175.505 174.090 0.157 0.000 1.249 29 c CA -0.096 56.330 56.329 0.161 0.000 1.784 29 c CB -0.353 42.312 42.510 0.258 0.000 2.408 29 c HN 0.672 nan 8.230 nan 0.000 0.542 30 G N 2.587 111.463 108.800 0.126 0.000 2.301 30 G HA2 0.108 4.078 3.960 0.016 0.000 0.194 30 G HA3 0.108 4.078 3.960 0.016 0.000 0.194 30 G C -0.370 174.587 174.900 0.096 0.000 1.266 30 G CA -0.188 44.983 45.100 0.119 0.000 1.210 30 G HN 1.507 nan 8.290 nan 0.000 0.524 31 V N 0.227 120.195 119.914 0.089 0.000 2.963 31 V HA 0.654 4.784 4.120 0.016 0.000 0.306 31 V C 1.749 177.881 176.094 0.063 0.000 1.077 31 V CA 0.629 62.972 62.300 0.072 0.000 1.124 31 V CB 0.071 31.934 31.823 0.066 0.000 0.987 31 V HN 2.075 nan 8.190 nan 0.000 0.487 32 L N 1.255 122.509 121.223 0.052 0.000 7.544 32 L HA -0.174 4.176 4.340 0.016 0.000 0.055 32 L C 1.236 178.125 176.870 0.032 0.000 1.403 32 L CA 1.186 56.050 54.840 0.040 0.000 1.513 32 L CB -1.956 40.126 42.059 0.038 0.000 2.856 32 L HN 1.139 nan 8.230 nan 0.000 1.159 33 G N -0.710 108.102 108.800 0.020 0.000 2.630 33 G HA2 0.608 4.578 3.960 0.016 0.000 0.223 33 G HA3 0.608 4.578 3.960 0.016 0.000 0.223 33 G C -0.342 174.553 174.900 -0.009 0.000 1.434 33 G CA -0.375 44.722 45.100 -0.004 0.000 1.057 33 G HN 0.517 nan 8.290 nan 0.000 0.570 34 R N -1.636 118.838 120.500 -0.043 0.000 2.608 34 R HA 0.640 4.990 4.340 0.016 0.000 0.255 34 R C -0.082 176.237 176.300 0.031 0.000 1.086 34 R CA -0.070 56.003 56.100 -0.046 0.000 1.125 34 R CB 1.552 31.712 30.300 -0.234 0.000 1.193 34 R HN 0.710 nan 8.270 nan 0.000 0.553 35 G N -0.031 108.835 108.800 0.109 0.000 2.660 35 G HA2 0.210 4.180 3.960 0.016 0.000 0.290 35 G HA3 0.210 4.180 3.960 0.016 0.000 0.290 35 G C -1.614 173.390 174.900 0.173 0.000 1.432 35 G CA -0.858 44.311 45.100 0.116 0.000 0.807 35 G HN 0.412 nan 8.290 nan 0.000 0.485 36 K N 1.188 121.643 120.400 0.091 0.000 2.453 36 K HA 0.182 4.511 4.320 0.016 0.000 0.280 36 K C -2.081 174.467 176.600 -0.086 0.000 1.045 36 K CA -0.677 55.613 56.287 0.006 0.000 1.059 36 K CB 0.349 32.836 32.500 -0.022 0.000 0.901 36 K HN 0.075 nan 8.250 nan 0.000 0.475 37 P HA 0.039 nan 4.420 nan 0.000 0.271 37 P C -0.239 176.887 177.300 -0.290 0.000 1.218 37 P CA -0.297 62.675 63.100 -0.213 0.000 0.780 37 P CB 0.783 32.329 31.700 -0.256 0.000 0.901 38 K N 1.265 121.399 120.400 -0.443 0.000 2.186 38 K HA 0.047 4.377 4.320 0.016 0.000 0.202 38 K C 0.594 176.922 176.600 -0.452 0.000 1.052 38 K CA 1.296 57.184 56.287 -0.664 0.000 0.965 38 K CB -0.275 31.337 32.500 -1.479 0.000 0.746 38 K HN 0.680 nan 8.250 nan 0.000 0.457 39 D N -2.797 117.429 120.400 -0.290 0.000 2.970 39 D HA 0.226 4.875 4.640 0.016 0.000 0.344 39 D C 0.595 176.861 176.300 -0.056 0.000 1.365 39 D CA -0.078 53.864 54.000 -0.097 0.000 0.910 39 D CB 0.039 40.864 40.800 0.042 0.000 1.445 39 D HN -0.163 nan 8.370 nan 0.000 0.532 40 A N -0.189 122.626 122.820 -0.008 0.000 1.877 40 A HA -0.072 4.258 4.320 0.016 0.000 0.216 40 A C 1.996 179.575 177.584 -0.009 0.000 1.186 40 A CA 2.688 54.717 52.037 -0.014 0.000 0.620 40 A CB -1.418 17.584 19.000 0.003 0.000 0.822 40 A HN 0.605 nan 8.150 nan 0.000 0.443 41 T N -0.119 114.445 114.554 0.018 0.000 2.665 41 T HA -0.186 4.174 4.350 0.016 0.000 0.268 41 T C 1.756 176.452 174.700 -0.006 0.000 1.035 41 T CA 1.840 63.925 62.100 -0.024 0.000 1.151 41 T CB -0.450 68.334 68.868 -0.140 0.000 0.862 41 T HN 0.570 nan 8.240 nan 0.000 0.438 42 D N 0.525 120.971 120.400 0.077 0.000 2.144 42 D HA -0.075 4.575 4.640 0.016 0.000 0.199 42 D C 2.282 178.601 176.300 0.031 0.000 0.984 42 D CA 0.911 54.960 54.000 0.081 0.000 0.834 42 D CB -0.220 40.562 40.800 -0.031 0.000 0.955 42 D HN 0.250 nan 8.370 nan 0.000 0.465 43 R N -0.432 120.051 120.500 -0.028 0.000 2.120 43 R HA -0.109 4.240 4.340 0.016 0.000 0.234 43 R C 2.290 178.615 176.300 0.042 0.000 1.123 43 R CA 1.319 57.394 56.100 -0.042 0.000 0.975 43 R CB -0.436 29.791 30.300 -0.121 0.000 0.866 43 R HN 0.261 nan 8.270 nan 0.000 0.446 44 c N -0.377 118.224 118.600 0.003 0.000 2.398 44 c HA -0.177 4.403 4.570 0.016 0.000 0.276 44 c C 2.868 176.966 174.090 0.013 0.000 1.222 44 c CA 0.599 56.918 56.329 -0.016 0.000 1.746 44 c CB -1.013 41.443 42.510 -0.090 0.000 2.039 44 c HN 0.669 nan 8.230 nan 0.000 0.470 45 c N -1.198 117.416 118.600 0.023 0.000 2.450 45 c HA -0.079 4.501 4.570 0.016 0.000 0.279 45 c C 2.500 176.650 174.090 0.101 0.000 1.335 45 c CA 0.714 57.071 56.329 0.046 0.000 1.749 45 c CB -1.581 40.963 42.510 0.057 0.000 1.963 45 c HN 0.708 nan 8.230 nan 0.000 0.501 46 Y N 1.680 121.968 120.300 -0.020 0.000 2.097 46 Y HA -0.227 4.333 4.550 0.017 0.000 0.282 46 Y C 2.394 178.273 175.900 -0.035 0.000 1.152 46 Y CA 2.023 60.105 58.100 -0.029 0.000 1.136 46 Y CB -0.506 37.933 38.460 -0.035 0.000 0.975 46 Y HN 0.113 nan 8.280 nan 0.000 0.498 47 V N 0.412 120.471 119.914 0.243 0.000 2.407 47 V HA -0.335 3.795 4.120 0.016 0.000 0.248 47 V C 2.480 178.581 176.094 0.011 0.000 1.055 47 V CA 2.336 64.714 62.300 0.131 0.000 1.049 47 V CB -0.956 30.933 31.823 0.110 0.000 0.662 47 V HN 0.616 nan 8.190 nan 0.000 0.455 48 H N 0.628 119.624 119.070 -0.124 0.000 2.321 48 H HA -0.155 4.410 4.556 0.015 0.000 0.300 48 H C 2.400 177.487 175.328 -0.400 0.000 1.087 48 H CA 1.924 57.816 56.048 -0.259 0.000 1.319 48 H CB 0.214 29.803 29.762 -0.288 0.000 1.379 48 H HN 0.370 nan 8.280 nan 0.000 0.501 49 K N -0.190 119.981 120.400 -0.383 0.000 2.097 49 K HA -0.097 4.233 4.320 0.016 0.000 0.205 49 K C 2.539 178.983 176.600 -0.259 0.000 1.050 49 K CA 1.176 57.229 56.287 -0.390 0.000 0.938 49 K CB 0.005 32.364 32.500 -0.236 0.000 0.718 49 K HN 0.284 nan 8.250 nan 0.000 0.442 50 c N 0.133 118.589 118.600 -0.240 0.000 2.425 50 c HA -0.158 4.421 4.570 0.016 0.000 0.277 50 c C 2.953 176.990 174.090 -0.090 0.000 1.280 50 c CA 0.266 56.498 56.329 -0.163 0.000 1.744 50 c CB -0.813 41.610 42.510 -0.145 0.000 1.989 50 c HN 0.667 nan 8.230 nan 0.000 0.491 51 c N -0.230 118.308 118.600 -0.103 0.000 2.429 51 c HA -0.134 4.446 4.570 0.016 0.000 0.277 51 c C 2.606 176.730 174.090 0.056 0.000 1.262 51 c CA 0.931 57.239 56.329 -0.035 0.000 1.733 51 c CB -1.539 40.946 42.510 -0.042 0.000 2.010 51 c HN 0.657 nan 8.230 nan 0.000 0.483 52 Y N 1.603 121.780 120.300 -0.205 0.000 2.315 52 Y HA 0.007 4.566 4.550 0.015 0.000 0.288 52 Y C 1.816 177.648 175.900 -0.114 0.000 1.154 52 Y CA 0.753 58.746 58.100 -0.178 0.000 1.229 52 Y CB -0.878 37.449 38.460 -0.223 0.000 0.980 52 Y HN 0.486 nan 8.280 nan 0.000 0.540 58 L N 3.377 124.584 121.223 -0.027 0.000 2.367 58 L HA 0.272 4.622 4.340 0.016 0.000 0.275 58 L C 1.369 178.211 176.870 -0.046 0.000 1.129 58 L CA 0.930 55.739 54.840 -0.051 0.000 0.839 58 L CB 1.129 43.126 42.059 -0.103 0.000 1.133 58 L HN 0.478 nan 8.230 nan 0.000 0.453 59 T N -1.705 112.826 114.554 -0.038 0.000 3.138 59 T HA 0.127 4.487 4.350 0.016 0.000 0.245 59 T C 1.178 175.861 174.700 -0.028 0.000 0.982 59 T CA 0.473 62.555 62.100 -0.030 0.000 1.134 59 T CB -0.256 68.600 68.868 -0.021 0.000 1.032 59 T HN 0.510 nan 8.240 nan 0.000 0.442 60 G N 1.415 110.200 108.800 -0.025 0.000 3.383 60 G HA2 0.447 4.416 3.960 0.016 0.000 0.251 60 G HA3 0.447 4.416 3.960 0.016 0.000 0.251 60 G C 0.440 175.327 174.900 -0.021 0.000 1.203 60 G CA 0.233 45.321 45.100 -0.019 0.000 0.852 60 G HN 0.993 nan 8.290 nan 0.000 0.531 68 P HA -0.093 nan 4.420 nan 0.000 0.218 68 P C 1.167 178.387 177.300 -0.134 0.000 1.148 68 P CA 1.283 64.150 63.100 -0.389 0.000 0.822 68 P CB 0.537 31.602 31.700 -1.058 0.000 0.784 69 K N -0.049 120.312 120.400 -0.065 0.000 2.116 69 K HA -0.040 4.290 4.320 0.016 0.000 0.203 69 K C 1.760 178.373 176.600 0.021 0.000 1.052 69 K CA 1.240 57.532 56.287 0.009 0.000 0.952 69 K CB 0.055 32.564 32.500 0.015 0.000 0.729 69 K HN -0.032 nan 8.250 nan 0.000 0.446 70 K N -0.184 120.231 120.400 0.025 0.000 2.287 70 K HA 0.067 4.397 4.320 0.016 0.000 0.199 70 K C -0.309 176.337 176.600 0.076 0.000 1.061 70 K CA 0.018 56.338 56.287 0.056 0.000 0.976 70 K CB 0.331 32.856 32.500 0.042 0.000 0.898 70 K HN 0.049 nan 8.250 nan 0.000 0.492 71 D N 2.408 122.845 120.400 0.062 0.000 2.383 71 D HA 0.058 4.707 4.640 0.016 0.000 0.252 71 D C 0.119 176.482 176.300 0.104 0.000 1.166 71 D CA 0.306 54.353 54.000 0.079 0.000 0.879 71 D CB 0.686 41.530 40.800 0.073 0.000 1.164 71 D HN -0.111 nan 8.370 nan 0.000 0.462 72 R N 2.109 122.650 120.500 0.068 0.000 2.531 72 R HA 0.422 4.772 4.340 0.016 0.000 0.273 72 R C -0.152 176.189 176.300 0.067 0.000 1.070 72 R CA -0.432 55.662 56.100 -0.011 0.000 1.112 72 R CB 0.354 30.640 30.300 -0.023 0.000 1.049 72 R HN 0.524 nan 8.270 nan 0.000 0.508 73 Y N -3.281 117.084 120.300 0.107 0.000 2.655 73 Y HA 0.561 5.121 4.550 0.017 0.000 0.336 73 Y C -0.808 175.174 175.900 0.136 0.000 1.154 73 Y CA -1.275 56.887 58.100 0.103 0.000 1.055 73 Y CB 0.984 39.505 38.460 0.102 0.000 1.295 73 Y HN 0.326 nan 8.280 nan 0.000 0.465 74 S N 1.307 117.241 115.700 0.389 0.000 2.489 74 S HA 0.664 5.144 4.470 0.016 0.000 0.291 74 S C -1.419 173.439 174.600 0.430 0.000 1.151 74 S CA -0.654 57.703 58.200 0.262 0.000 1.082 74 S CB 0.449 63.732 63.200 0.139 0.000 1.019 74 S HN 0.749 nan 8.310 nan 0.000 0.492 75 Y N -0.470 119.956 120.300 0.209 0.000 2.670 75 Y HA 0.810 5.369 4.550 0.015 0.000 0.334 75 Y C -0.685 175.308 175.900 0.156 0.000 1.185 75 Y CA -1.204 57.015 58.100 0.199 0.000 1.053 75 Y CB 0.733 39.355 38.460 0.269 0.000 1.298 75 Y HN 0.605 nan 8.280 nan 0.000 0.459 76 S N 0.863 116.680 115.700 0.195 0.000 2.599 76 S HA 0.454 4.934 4.470 0.016 0.000 0.287 76 S C -1.891 172.914 174.600 0.341 0.000 1.105 76 S CA -0.711 57.549 58.200 0.100 0.000 0.899 76 S CB 2.012 65.266 63.200 0.091 0.000 1.100 76 S HN 1.088 nan 8.310 nan 0.000 0.482 77 W N 2.276 123.608 121.300 0.053 0.000 2.283 77 W HA 0.486 5.157 4.660 0.018 0.000 0.317 77 W C -1.338 175.215 176.519 0.057 0.000 1.042 77 W CA -0.618 56.786 57.345 0.099 0.000 1.348 77 W CB 0.824 30.328 29.460 0.073 0.000 1.216 77 W HN 0.694 nan 8.180 nan 0.000 0.404 78 K N 5.392 125.714 120.400 -0.130 0.000 2.413 78 K HA 0.066 4.395 4.320 0.016 0.000 0.257 78 K C -0.207 176.206 176.600 -0.311 0.000 0.946 78 K CA -0.700 55.495 56.287 -0.155 0.000 0.823 78 K CB 1.473 33.941 32.500 -0.054 0.000 1.109 78 K HN 0.386 nan 8.250 nan 0.000 0.427 79 D N 3.496 123.726 120.400 -0.284 0.000 2.686 79 D HA -0.191 4.459 4.640 0.016 0.000 0.235 79 D C -0.799 175.215 176.300 -0.476 0.000 1.160 79 D CA 1.027 54.858 54.000 -0.281 0.000 0.645 79 D CB -0.576 40.117 40.800 -0.178 0.000 1.039 79 D HN 0.804 nan 8.370 nan 0.000 0.423 80 K N -1.372 118.479 120.400 -0.915 0.000 3.077 80 K HA -0.241 4.089 4.320 0.016 0.000 0.264 80 K C 0.121 176.009 176.600 -1.187 0.000 1.008 80 K CA 1.362 56.775 56.287 -1.458 0.000 0.740 80 K CB -2.269 29.920 32.500 -0.519 0.000 1.273 80 K HN 0.611 nan 8.250 nan 0.000 0.477 81 T N -2.589 111.391 114.554 -0.957 0.000 2.906 81 T HA 0.671 5.030 4.350 0.016 0.000 0.295 81 T C 0.073 174.683 174.700 -0.150 0.000 1.061 81 T CA -1.078 60.771 62.100 -0.419 0.000 1.000 81 T CB 1.848 70.587 68.868 -0.216 0.000 1.103 81 T HN 0.165 nan 8.240 nan 0.000 0.486 82 I N 2.234 122.867 120.570 0.105 0.000 2.396 82 I HA 0.379 4.559 4.170 0.016 0.000 0.289 82 I C -0.489 175.727 176.117 0.164 0.000 1.056 82 I CA -0.642 60.819 61.300 0.269 0.000 1.365 82 I CB 1.190 39.278 38.000 0.146 0.000 1.407 82 I HN 0.403 nan 8.210 nan 0.000 0.509 83 V N 6.733 126.795 119.914 0.247 0.000 2.376 83 V HA 0.232 4.362 4.120 0.016 0.000 0.287 83 V C 0.202 176.424 176.094 0.213 0.000 1.015 83 V CA -0.639 61.756 62.300 0.158 0.000 0.834 83 V CB 1.230 33.117 31.823 0.106 0.000 1.001 83 V HN 0.880 nan 8.190 nan 0.000 0.428 87 E N 0.642 120.877 120.200 0.058 0.000 2.136 87 E HA -0.186 4.174 4.350 0.016 0.000 0.208 87 E C 1.409 178.031 176.600 0.036 0.000 1.035 87 E CA 1.743 58.166 56.400 0.038 0.000 0.838 87 E CB -0.122 29.597 29.700 0.031 0.000 0.748 87 E HN 0.600 nan 8.360 nan 0.000 0.459 88 N N 0.880 119.611 118.700 0.052 0.000 5.854 88 N HA -0.210 4.540 4.740 0.016 0.000 0.383 88 N C -0.242 175.285 175.510 0.028 0.000 0.976 88 N CA 1.338 54.419 53.050 0.052 0.000 2.370 88 N CB -0.816 37.706 38.487 0.058 0.000 0.631 88 N HN 0.349 nan 8.380 nan 0.000 0.668 89 N N -1.222 117.493 118.700 0.025 0.000 2.379 89 N HA 0.315 5.065 4.740 0.016 0.000 0.260 89 N C 0.819 176.328 175.510 -0.002 0.000 1.254 89 N CA 0.157 53.214 53.050 0.012 0.000 0.958 89 N CB 0.163 38.657 38.487 0.012 0.000 1.208 89 N HN 0.458 nan 8.380 nan 0.000 0.532 90 S N -0.684 115.012 115.700 -0.006 0.000 2.359 90 S HA -0.263 4.216 4.470 0.016 0.000 0.223 90 S C 1.871 176.455 174.600 -0.027 0.000 1.039 90 S CA 1.221 59.412 58.200 -0.015 0.000 1.042 90 S CB -1.015 62.178 63.200 -0.012 0.000 0.915 90 S HN 0.740 nan 8.310 nan 0.000 0.439 91 c N 1.775 120.360 118.600 -0.026 0.000 2.432 91 c HA 0.053 4.633 4.570 0.016 0.000 0.277 91 c C 2.567 176.623 174.090 -0.057 0.000 1.249 91 c CA 0.583 56.889 56.329 -0.039 0.000 1.725 91 c CB -1.638 40.852 42.510 -0.033 0.000 2.028 91 c HN 0.589 nan 8.230 nan 0.000 0.477 92 L N 0.775 121.977 121.223 -0.036 0.000 2.083 92 L HA -0.111 4.239 4.340 0.016 0.000 0.209 92 L C 2.658 179.439 176.870 -0.148 0.000 1.083 92 L CA 1.597 56.407 54.840 -0.049 0.000 0.752 92 L CB -0.754 41.334 42.059 0.048 0.000 0.899 92 L HN 0.277 nan 8.230 nan 0.000 0.433 93 K N 0.548 120.895 120.400 -0.089 0.000 2.009 93 K HA -0.200 4.129 4.320 0.016 0.000 0.210 93 K C 2.025 178.546 176.600 -0.132 0.000 1.049 93 K CA 1.553 57.779 56.287 -0.101 0.000 0.929 93 K CB -0.166 32.307 32.500 -0.045 0.000 0.714 93 K HN 0.086 nan 8.250 nan 0.000 0.440 94 E N 0.276 120.419 120.200 -0.095 0.000 2.153 94 E HA -0.148 4.212 4.350 0.016 0.000 0.194 94 E C 1.914 178.458 176.600 -0.095 0.000 0.988 94 E CA 0.785 57.140 56.400 -0.075 0.000 0.811 94 E CB -0.431 29.242 29.700 -0.046 0.000 0.746 94 E HN 0.268 nan 8.360 nan 0.000 0.466 95 L N 0.725 121.857 121.223 -0.151 0.000 1.994 95 L HA -0.144 4.205 4.340 0.016 0.000 0.208 95 L C 2.532 179.243 176.870 -0.266 0.000 1.071 95 L CA 1.823 56.563 54.840 -0.167 0.000 0.745 95 L CB -1.161 40.779 42.059 -0.198 0.000 0.892 95 L HN 0.221 nan 8.230 nan 0.000 0.431 96 c N 0.128 118.342 118.600 -0.644 0.000 2.401 96 c HA -0.169 4.411 4.570 0.016 0.000 0.276 96 c C 2.737 176.670 174.090 -0.262 0.000 1.233 96 c CA 1.302 57.156 56.329 -0.791 0.000 1.753 96 c CB -0.966 41.076 42.510 -0.780 0.000 2.029 96 c HN 0.643 nan 8.230 nan 0.000 0.478 97 E N -0.372 119.733 120.200 -0.159 0.000 2.152 97 E HA -0.114 4.246 4.350 0.016 0.000 0.192 97 E C 2.282 178.878 176.600 -0.007 0.000 0.983 97 E CA 1.302 57.661 56.400 -0.067 0.000 0.818 97 E CB -0.650 29.022 29.700 -0.048 0.000 0.758 97 E HN 0.764 nan 8.360 nan 0.000 0.467 98 c N 1.484 120.108 118.600 0.039 0.000 2.413 98 c HA -0.143 4.437 4.570 0.016 0.000 0.276 98 c C 2.264 176.492 174.090 0.231 0.000 1.236 98 c CA 0.775 57.192 56.329 0.147 0.000 1.735 98 c CB -0.749 41.903 42.510 0.237 0.000 2.031 98 c HN 0.397 nan 8.230 nan 0.000 0.474 99 D N 0.445 120.976 120.400 0.219 0.000 2.117 99 D HA -0.123 4.527 4.640 0.016 0.000 0.198 99 D C 2.139 178.427 176.300 -0.019 0.000 0.982 99 D CA 1.067 55.166 54.000 0.165 0.000 0.828 99 D CB -0.518 40.425 40.800 0.238 0.000 0.967 99 D HN 0.540 nan 8.370 nan 0.000 0.464 100 K N 0.788 121.162 120.400 -0.043 0.000 2.032 100 K HA -0.156 4.173 4.320 0.016 0.000 0.209 100 K C 1.997 178.566 176.600 -0.052 0.000 1.048 100 K CA 1.519 57.765 56.287 -0.069 0.000 0.927 100 K CB -0.090 32.374 32.500 -0.061 0.000 0.712 100 K HN 0.034 nan 8.250 nan 0.000 0.441 101 A N 0.714 123.518 122.820 -0.026 0.000 1.902 101 A HA -0.126 4.204 4.320 0.016 0.000 0.217 101 A C 2.252 179.798 177.584 -0.064 0.000 1.181 101 A CA 1.691 53.712 52.037 -0.026 0.000 0.623 101 A CB -0.762 18.240 19.000 0.004 0.000 0.818 101 A HN 0.272 nan 8.150 nan 0.000 0.443 102 V N -0.384 119.465 119.914 -0.108 0.000 2.453 102 V HA -0.088 4.042 4.120 0.016 0.000 0.247 102 V C 2.774 178.712 176.094 -0.260 0.000 1.048 102 V CA 2.024 64.185 62.300 -0.232 0.000 1.049 102 V CB -0.612 30.888 31.823 -0.538 0.000 0.672 102 V HN 0.595 nan 8.190 nan 0.000 0.457 103 A N -0.055 122.631 122.820 -0.223 0.000 1.902 103 A HA -0.161 4.169 4.320 0.016 0.000 0.217 103 A C 2.116 179.619 177.584 -0.135 0.000 1.181 103 A CA 2.125 54.044 52.037 -0.197 0.000 0.623 103 A CB -0.584 18.342 19.000 -0.124 0.000 0.818 103 A HN 0.569 nan 8.150 nan 0.000 0.443 104 I N -1.008 119.512 120.570 -0.085 0.000 2.179 104 I HA -0.303 3.877 4.170 0.016 0.000 0.242 104 I C 2.713 178.791 176.117 -0.065 0.000 1.088 104 I CA 1.327 62.598 61.300 -0.048 0.000 1.357 104 I CB -0.399 37.583 38.000 -0.030 0.000 1.051 104 I HN 0.557 nan 8.210 nan 0.000 0.409 105 c N 0.776 119.325 118.600 -0.086 0.000 2.432 105 c HA -0.137 4.443 4.570 0.016 0.000 0.277 105 c C 2.722 176.751 174.090 -0.103 0.000 1.249 105 c CA 0.606 56.887 56.329 -0.080 0.000 1.725 105 c CB -0.883 41.579 42.510 -0.080 0.000 2.028 105 c HN 0.386 nan 8.230 nan 0.000 0.477 106 L N 1.424 122.533 121.223 -0.190 0.000 2.042 106 L HA -0.112 4.237 4.340 0.016 0.000 0.210 106 L C 2.773 179.577 176.870 -0.109 0.000 1.076 106 L CA 1.823 56.512 54.840 -0.251 0.000 0.749 106 L CB -1.547 40.143 42.059 -0.616 0.000 0.893 106 L HN 0.444 nan 8.230 nan 0.000 0.432 107 R N 0.189 120.634 120.500 -0.091 0.000 2.081 107 R HA -0.181 4.168 4.340 0.016 0.000 0.235 107 R C 2.033 178.331 176.300 -0.003 0.000 1.131 107 R CA 1.602 57.688 56.100 -0.023 0.000 0.960 107 R CB -0.096 30.200 30.300 -0.007 0.000 0.856 107 R HN 0.468 nan 8.270 nan 0.000 0.436 108 E N -0.150 120.042 120.200 -0.013 0.000 2.204 108 E HA -0.122 4.238 4.350 0.016 0.000 0.195 108 E C 0.880 177.487 176.600 0.010 0.000 0.990 108 E CA 0.842 57.241 56.400 -0.002 0.000 0.821 108 E CB 0.023 29.716 29.700 -0.011 0.000 0.750 108 E HN 0.390 nan 8.360 nan 0.000 0.477 109 N N 0.190 118.899 118.700 0.015 0.000 2.238 109 N HA 0.095 4.845 4.740 0.016 0.000 0.222 109 N C 1.208 176.772 175.510 0.090 0.000 1.133 109 N CA 0.019 53.094 53.050 0.041 0.000 0.854 109 N CB 0.588 39.090 38.487 0.025 0.000 1.041 109 N HN 0.153 nan 8.380 nan 0.000 0.510 110 L N 1.373 122.645 121.223 0.081 0.000 2.127 110 L HA -0.207 4.143 4.340 0.016 0.000 0.211 110 L C 2.165 179.101 176.870 0.109 0.000 1.089 110 L CA 1.011 55.911 54.840 0.099 0.000 0.757 110 L CB -0.319 41.763 42.059 0.038 0.000 0.899 110 L HN 0.247 nan 8.230 nan 0.000 0.434 111 N N -0.615 118.131 118.700 0.078 0.000 2.364 111 N HA -0.177 4.573 4.740 0.016 0.000 0.183 111 N C 1.306 176.870 175.510 0.090 0.000 1.022 111 N CA 1.836 54.928 53.050 0.070 0.000 0.883 111 N CB -0.730 37.784 38.487 0.046 0.000 0.965 111 N HN 0.420 nan 8.380 nan 0.000 0.438 112 T N -5.320 109.304 114.554 0.116 0.000 3.084 112 T HA 0.123 4.483 4.350 0.016 0.000 0.270 112 T C 0.093 174.905 174.700 0.188 0.000 1.008 112 T CA -0.828 61.347 62.100 0.124 0.000 0.900 112 T CB -0.919 68.005 68.868 0.094 0.000 1.084 112 T HN 0.181 nan 8.240 nan 0.000 0.538 113 Y N 3.102 123.452 120.300 0.083 0.000 2.717 113 Y HA 0.335 4.894 4.550 0.015 0.000 0.330 113 Y C 0.045 176.041 175.900 0.161 0.000 1.217 113 Y CA -0.009 58.160 58.100 0.115 0.000 1.506 113 Y CB 0.355 38.821 38.460 0.009 0.000 1.268 113 Y HN 0.204 nan 8.280 nan 0.000 0.561 114 N N 5.612 124.307 118.700 -0.009 0.000 2.491 114 N HA 0.160 4.910 4.740 0.016 0.000 0.274 114 N C -0.057 175.362 175.510 -0.152 0.000 1.023 114 N CA -0.557 52.476 53.050 -0.029 0.000 0.902 114 N CB 1.291 39.690 38.487 -0.147 0.000 1.267 114 N HN 0.754 nan 8.380 nan 0.000 0.503 115 K N 1.730 122.149 120.400 0.031 0.000 2.286 115 K HA -0.190 4.140 4.320 0.016 0.000 0.203 115 K C 1.433 177.963 176.600 -0.116 0.000 1.045 115 K CA 1.159 57.473 56.287 0.044 0.000 0.935 115 K CB 0.196 32.766 32.500 0.115 0.000 0.737 115 K HN 0.614 nan 8.250 nan 0.000 0.460 116 K N -0.305 119.957 120.400 -0.230 0.000 2.280 116 K HA -0.162 4.168 4.320 0.016 0.000 0.202 116 K C 0.978 177.406 176.600 -0.288 0.000 1.047 116 K CA 1.346 57.469 56.287 -0.273 0.000 0.942 116 K CB -0.110 32.164 32.500 -0.378 0.000 0.739 116 K HN 0.084 nan 8.250 nan 0.000 0.457 117 Y N 1.331 121.409 120.300 -0.371 0.000 2.482 117 Y HA 0.214 4.774 4.550 0.016 0.000 0.270 117 Y C 0.622 176.086 175.900 -0.726 0.000 1.152 117 Y CA -0.668 57.056 58.100 -0.627 0.000 1.292 117 Y CB 0.003 37.740 38.460 -1.206 0.000 1.070 117 Y HN -0.030 nan 8.280 nan 0.000 0.528 118 R N 0.713 120.961 120.500 -0.420 0.000 2.421 118 R HA 0.004 4.353 4.340 0.016 0.000 0.305 118 R C -0.784 175.225 176.300 -0.485 0.000 1.039 118 R CA 0.189 55.999 56.100 -0.485 0.000 1.003 118 R CB -0.308 29.709 30.300 -0.471 0.000 0.959 118 R HN 0.337 nan 8.270 nan 0.000 0.427 119 Y N 0.102 120.442 120.300 0.067 0.000 4.134 119 Y HA -0.320 4.239 4.550 0.015 0.000 0.234 119 Y C -0.569 175.367 175.900 0.059 0.000 1.200 119 Y CA 0.264 58.400 58.100 0.059 0.000 1.958 119 Y CB -3.138 35.341 38.460 0.032 0.000 1.605 119 Y HN 0.632 nan 8.280 nan 0.000 0.690 120 Y N 1.030 121.340 120.300 0.016 0.000 2.702 120 Y HA 0.277 4.836 4.550 0.015 0.000 0.336 120 Y C 0.626 176.549 175.900 0.038 0.000 1.235 120 Y CA -0.493 57.614 58.100 0.012 0.000 1.492 120 Y CB 0.411 38.837 38.460 -0.056 0.000 1.308 120 Y HN 0.134 nan 8.280 nan 0.000 0.589 121 L N 7.673 128.552 121.223 -0.573 0.000 2.536 121 L HA 0.042 4.391 4.340 0.016 0.000 0.282 121 L C 1.101 177.846 176.870 -0.208 0.000 1.174 121 L CA 0.699 55.339 54.840 -0.334 0.000 0.989 121 L CB 0.024 41.883 42.059 -0.333 0.000 1.311 121 L HN 0.708 nan 8.230 nan 0.000 0.455 122 K N 2.837 123.248 120.400 0.018 0.000 2.147 122 K HA -0.125 4.205 4.320 0.016 0.000 0.205 122 K C -0.594 176.051 176.600 0.074 0.000 1.049 122 K CA 1.142 57.503 56.287 0.123 0.000 0.936 122 K CB -0.734 31.836 32.500 0.118 0.000 0.722 122 K HN 0.475 nan 8.250 nan 0.000 0.446 123 P HA -0.159 nan 4.420 nan 0.000 0.217 123 P C 0.622 177.934 177.300 0.020 0.000 1.148 123 P CA 1.058 64.167 63.100 0.015 0.000 0.828 123 P CB 0.105 31.801 31.700 -0.007 0.000 0.783 124 L N -2.261 118.963 121.223 0.002 0.000 2.591 124 L HA 0.025 4.375 4.340 0.016 0.000 0.228 124 L C 1.195 178.133 176.870 0.113 0.000 1.133 124 L CA 0.012 54.864 54.840 0.019 0.000 0.880 124 L CB -1.513 40.510 42.059 -0.060 0.000 1.033 124 L HN -0.021 nan 8.230 nan 0.000 0.450 129 K N 1.185 121.611 120.400 0.044 0.000 2.489 129 K HA 0.260 4.590 4.320 0.016 0.000 0.278 129 K C -0.039 176.599 176.600 0.065 0.000 1.000 129 K CA 0.207 56.521 56.287 0.045 0.000 1.012 129 K CB 0.479 32.999 32.500 0.032 0.000 0.903 129 K HN 0.667 nan 8.250 nan 0.000 0.485 130 A N 4.212 127.079 122.820 0.079 0.000 2.425 130 A HA 0.078 4.408 4.320 0.016 0.000 0.242 130 A C -0.302 177.350 177.584 0.113 0.000 1.077 130 A CA -0.374 51.751 52.037 0.146 0.000 0.781 130 A CB 0.231 19.293 19.000 0.103 0.000 1.020 130 A HN 0.842 nan 8.150 nan 0.000 0.494 131 D N 0.473 120.977 120.400 0.175 0.000 2.360 131 D HA 0.395 5.045 4.640 0.016 0.000 0.242 131 D C 0.768 177.125 176.300 0.096 0.000 1.184 131 D CA 0.805 54.879 54.000 0.122 0.000 0.930 131 D CB 0.760 41.641 40.800 0.134 0.000 1.161 131 D HN 0.738 nan 8.370 nan 0.000 0.447 132 A N 0.745 123.598 122.820 0.054 0.000 2.531 132 A HA 0.098 4.428 4.320 0.016 0.000 0.236 132 A C 0.713 178.319 177.584 0.036 0.000 1.062 132 A CA -0.328 51.723 52.037 0.023 0.000 0.760 132 A CB -0.080 18.931 19.000 0.018 0.000 0.995 132 A HN 0.662 nan 8.150 nan 0.000 0.501 133 c N 0.000 118.591 118.600 -0.015 0.000 2.653 133 c HA 0.000 4.580 4.570 0.016 0.000 0.325 133 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 133 c CB 0.000 42.472 42.510 -0.064 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568