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 2q2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DDc 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 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 2 L N 0.952 122.207 121.223 0.054 0.000 2.089 2 L HA 0.030 4.370 4.340 0.001 0.000 0.213 2 L C 3.276 180.161 176.870 0.024 0.000 1.079 2 L CA 3.022 57.902 54.840 0.067 0.000 0.758 2 L CB -1.859 40.234 42.059 0.058 0.000 0.891 2 L HN 0.960 nan 8.230 nan 0.000 0.433 3 F N -0.516 119.425 119.950 -0.015 0.000 2.102 3 F HA -0.204 4.324 4.527 0.001 0.000 0.298 3 F C 2.538 178.315 175.800 -0.039 0.000 1.105 3 F CA 1.978 59.958 58.000 -0.033 0.000 1.239 3 F CB -0.992 37.977 39.000 -0.052 0.000 0.991 3 F HN 0.214 nan 8.300 nan 0.000 0.474 4 E N -0.162 119.980 120.200 -0.097 0.000 2.072 4 E HA -0.066 4.285 4.350 0.001 0.000 0.191 4 E C 1.996 178.584 176.600 -0.020 0.000 0.985 4 E CA 1.218 57.577 56.400 -0.067 0.000 0.801 4 E CB -0.695 28.713 29.700 -0.487 0.000 0.750 4 E HN 0.571 nan 8.360 nan 0.000 0.452 5 L N 0.301 121.540 121.223 0.027 0.000 2.017 5 L HA -0.017 4.324 4.340 0.001 0.000 0.208 5 L C 2.092 178.944 176.870 -0.030 0.000 1.073 5 L CA 2.399 57.262 54.840 0.039 0.000 0.745 5 L CB -1.035 41.106 42.059 0.138 0.000 0.894 5 L HN 0.173 nan 8.230 nan 0.000 0.432 6 G N -0.882 107.913 108.800 -0.008 0.000 2.422 6 G HA2 -0.318 3.642 3.960 0.001 0.000 0.218 6 G HA3 -0.318 3.642 3.960 0.001 0.000 0.218 6 G C 1.734 176.606 174.900 -0.046 0.000 1.146 6 G CA 0.866 45.955 45.100 -0.019 0.000 0.769 6 G HN 0.455 nan 8.290 nan 0.000 0.547 7 K N -0.384 119.990 120.400 -0.044 0.000 2.057 7 K HA 0.077 4.398 4.320 0.001 0.000 0.206 7 K C 2.599 179.115 176.600 -0.141 0.000 1.050 7 K CA 0.915 57.161 56.287 -0.068 0.000 0.935 7 K CB -0.202 32.294 32.500 -0.006 0.000 0.715 7 K HN 0.276 nan 8.250 nan 0.000 0.439 8 M N 0.416 119.926 119.600 -0.151 0.000 2.159 8 M HA -0.156 4.324 4.480 0.001 0.000 0.263 8 M C 2.051 178.222 176.300 -0.214 0.000 1.063 8 M CA 1.488 56.635 55.300 -0.255 0.000 1.110 8 M CB -0.219 32.206 32.600 -0.292 0.000 1.374 8 M HN 0.171 nan 8.290 nan 0.000 0.411 9 I N -0.032 120.440 120.570 -0.163 0.000 2.286 9 I HA -0.283 3.888 4.170 0.001 0.000 0.248 9 I C 2.361 178.425 176.117 -0.088 0.000 1.115 9 I CA 0.794 62.008 61.300 -0.144 0.000 1.392 9 I CB -0.325 37.598 38.000 -0.128 0.000 1.065 9 I HN 0.279 nan 8.210 nan 0.000 0.418 10 L N 0.578 121.745 121.223 -0.094 0.000 2.056 10 L HA -0.205 4.136 4.340 0.001 0.000 0.207 10 L C 2.438 179.237 176.870 -0.120 0.000 1.078 10 L CA 1.816 56.609 54.840 -0.079 0.000 0.749 10 L CB -0.675 41.334 42.059 -0.082 0.000 0.901 10 L HN 0.204 nan 8.230 nan 0.000 0.433 11 Q N -0.793 118.851 119.800 -0.261 0.000 2.124 11 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 11 Q C 2.048 177.979 176.000 -0.116 0.000 0.977 11 Q CA 1.655 57.208 55.803 -0.417 0.000 0.850 11 Q CB -0.062 27.929 28.738 -1.245 0.000 0.901 11 Q HN 0.534 nan 8.270 nan 0.000 0.429 12 E N 0.217 120.369 120.200 -0.080 0.000 2.042 12 E HA -0.048 4.303 4.350 0.001 0.000 0.189 12 E C 1.328 177.960 176.600 0.053 0.000 0.974 12 E CA 1.183 57.624 56.400 0.069 0.000 0.806 12 E CB -0.164 29.545 29.700 0.015 0.000 0.769 12 E HN 0.402 nan 8.360 nan 0.000 0.451 16 K N 1.240 121.627 120.400 -0.021 0.000 2.098 16 K HA 0.342 4.663 4.320 0.001 0.000 0.258 16 K C -0.319 176.255 176.600 -0.043 0.000 0.973 16 K CA -1.040 55.204 56.287 -0.071 0.000 0.898 16 K CB 1.165 33.570 32.500 -0.158 0.000 1.057 16 K HN 0.141 nan 8.250 nan 0.000 0.447 17 N N 3.116 121.770 118.700 -0.077 0.000 2.438 17 N HA 0.003 4.744 4.740 0.001 0.000 0.267 17 N C -1.903 173.589 175.510 -0.029 0.000 1.222 17 N CA -1.127 51.894 53.050 -0.048 0.000 0.930 17 N CB 0.775 39.229 38.487 -0.056 0.000 1.083 17 N HN 0.135 nan 8.380 nan 0.000 0.476 18 P HA -0.112 nan 4.420 nan 0.000 0.215 18 P C 0.846 178.202 177.300 0.094 0.000 1.157 18 P CA 1.730 64.908 63.100 0.131 0.000 0.868 18 P CB 0.157 31.906 31.700 0.082 0.000 0.788 19 A N -0.239 122.604 122.820 0.039 0.000 1.877 19 A HA -0.230 4.091 4.320 0.001 0.000 0.216 19 A C 2.293 179.876 177.584 -0.002 0.000 1.186 19 A CA 1.937 53.991 52.037 0.028 0.000 0.620 19 A CB -1.230 17.781 19.000 0.017 0.000 0.822 19 A HN 0.105 nan 8.150 nan 0.000 0.443 20 K N -0.581 119.801 120.400 -0.030 0.000 2.026 20 K HA -0.090 4.230 4.320 0.001 0.000 0.208 20 K C 2.092 178.640 176.600 -0.086 0.000 1.048 20 K CA 1.700 57.960 56.287 -0.046 0.000 0.929 20 K CB -0.154 32.315 32.500 -0.052 0.000 0.713 20 K HN 0.409 nan 8.250 nan 0.000 0.439 21 S N -0.875 114.690 115.700 -0.225 0.000 2.458 21 S HA 0.023 4.493 4.470 0.001 0.000 0.223 21 S C 0.442 174.721 174.600 -0.536 0.000 1.019 21 S CA 0.419 58.344 58.200 -0.459 0.000 0.937 21 S CB 0.125 62.699 63.200 -1.042 0.000 0.788 21 S HN 0.352 nan 8.310 nan 0.000 0.511 22 Y N -0.526 119.805 120.300 0.052 0.000 2.610 22 Y HA 0.390 4.940 4.550 0.002 0.000 0.254 22 Y C 1.913 177.831 175.900 0.030 0.000 1.110 22 Y CA -0.626 57.494 58.100 0.032 0.000 1.238 22 Y CB -0.327 38.113 38.460 -0.034 0.000 1.322 22 Y HN 0.199 nan 8.280 nan 0.000 0.547 23 G N 0.517 109.380 108.800 0.104 0.000 2.572 23 G HA2 0.276 4.237 3.960 0.001 0.000 0.216 23 G HA3 0.276 4.237 3.960 0.001 0.000 0.216 23 G C 0.591 175.477 174.900 -0.024 0.000 1.133 23 G CA 0.715 45.849 45.100 0.057 0.000 0.791 23 G HN 0.285 nan 8.290 nan 0.000 0.538 24 A N -0.846 121.894 122.820 -0.134 0.000 3.124 24 A HA 0.544 4.865 4.320 0.001 0.000 0.295 24 A C -1.618 175.659 177.584 -0.510 0.000 1.199 24 A CA -0.494 51.163 52.037 -0.634 0.000 0.845 24 A CB 0.143 18.547 19.000 -0.994 0.000 1.381 24 A HN 0.275 nan 8.150 nan 0.000 0.537 25 Y N 1.038 121.270 120.300 -0.113 0.000 2.386 25 Y HA 0.531 5.082 4.550 0.001 0.000 0.334 25 Y C 0.673 176.706 175.900 0.221 0.000 1.002 25 Y CA 0.438 58.584 58.100 0.078 0.000 1.068 25 Y CB 1.490 39.994 38.460 0.073 0.000 1.203 25 Y HN 1.807 nan 8.280 nan 0.000 0.443 26 G N 2.714 111.505 108.800 -0.015 0.000 2.578 26 G HA2 -0.315 3.645 3.960 0.001 0.000 0.275 26 G HA3 -0.315 3.645 3.960 0.001 0.000 0.275 26 G C 0.543 175.513 174.900 0.117 0.000 1.271 26 G CA 0.012 45.086 45.100 -0.043 0.000 0.941 26 G HN 0.967 nan 8.290 nan 0.000 0.564 27 c N 0.544 119.172 118.600 0.046 0.000 2.799 27 c HA 0.323 4.894 4.570 0.001 0.000 0.267 27 c C 1.950 176.103 174.090 0.104 0.000 1.257 27 c CA 0.659 57.017 56.329 0.049 0.000 1.702 27 c CB -1.125 41.393 42.510 0.014 0.000 1.934 27 c HN 0.618 nan 8.230 nan 0.000 0.594 28 N N -1.133 117.658 118.700 0.152 0.000 2.166 28 N HA 0.075 4.815 4.740 0.001 0.000 0.222 28 N C -0.358 175.246 175.510 0.155 0.000 1.282 28 N CA 0.145 53.277 53.050 0.137 0.000 0.890 28 N CB 0.433 39.012 38.487 0.152 0.000 1.114 28 N HN 0.313 nan 8.380 nan 0.000 0.494 29 c N 2.270 121.003 118.600 0.223 0.000 2.349 29 c HA 0.743 5.314 4.570 0.001 0.000 0.348 29 c C 1.200 175.425 174.090 0.224 0.000 1.223 29 c CA -0.157 56.302 56.329 0.217 0.000 1.746 29 c CB -0.287 42.405 42.510 0.304 0.000 2.360 29 c HN 0.613 nan 8.230 nan 0.000 0.533 30 G N 1.948 110.849 108.800 0.168 0.000 2.320 30 G HA2 0.200 4.161 3.960 0.001 0.000 0.274 30 G HA3 0.200 4.161 3.960 0.001 0.000 0.274 30 G C -0.255 174.731 174.900 0.143 0.000 1.324 30 G CA 0.107 45.303 45.100 0.159 0.000 0.957 30 G HN 1.264 nan 8.290 nan 0.000 0.481 31 V N -1.662 118.340 119.914 0.146 0.000 3.085 31 V HA 0.592 4.713 4.120 0.001 0.000 0.345 31 V C 0.706 176.867 176.094 0.112 0.000 1.397 31 V CA 0.012 62.384 62.300 0.119 0.000 1.165 31 V CB -0.002 31.883 31.823 0.104 0.000 1.153 31 V HN 0.558 nan 8.190 nan 0.000 0.495 32 L N 2.299 123.600 121.223 0.130 0.000 3.108 32 L HA 0.721 5.061 4.340 0.001 0.000 0.251 32 L C 1.341 178.247 176.870 0.061 0.000 1.315 32 L CA 0.189 55.086 54.840 0.095 0.000 1.048 32 L CB -0.101 42.023 42.059 0.109 0.000 1.432 32 L HN 0.574 nan 8.230 nan 0.000 0.543 33 G N 1.448 110.279 108.800 0.050 0.000 2.575 33 G HA2 -0.282 3.679 3.960 0.001 0.000 0.267 33 G HA3 -0.282 3.679 3.960 0.001 0.000 0.267 33 G C -0.076 174.828 174.900 0.006 0.000 1.264 33 G CA -0.230 44.880 45.100 0.016 0.000 0.935 33 G HN 0.461 nan 8.290 nan 0.000 0.568 34 R N -0.352 120.131 120.500 -0.027 0.000 2.782 34 R HA 0.733 5.074 4.340 0.001 0.000 0.258 34 R C 0.445 176.759 176.300 0.024 0.000 1.055 34 R CA -0.145 55.936 56.100 -0.032 0.000 1.065 34 R CB 1.661 31.857 30.300 -0.172 0.000 1.172 34 R HN 1.436 nan 8.270 nan 0.000 0.510 35 G N 0.294 109.149 108.800 0.092 0.000 2.559 35 G HA2 0.267 4.228 3.960 0.001 0.000 0.291 35 G HA3 0.267 4.228 3.960 0.001 0.000 0.291 35 G C -1.697 173.283 174.900 0.133 0.000 1.424 35 G CA -0.942 44.208 45.100 0.084 0.000 0.786 35 G HN 0.305 nan 8.290 nan 0.000 0.485 36 K N 1.240 121.676 120.400 0.059 0.000 2.395 36 K HA 0.343 4.663 4.320 0.001 0.000 0.283 36 K C -2.185 174.401 176.600 -0.022 0.000 1.068 36 K CA -1.138 55.157 56.287 0.012 0.000 1.039 36 K CB 0.126 32.614 32.500 -0.019 0.000 0.924 36 K HN 0.114 nan 8.250 nan 0.000 0.468 37 P HA -0.069 nan 4.420 nan 0.000 0.264 37 P C -0.073 177.140 177.300 -0.145 0.000 1.179 37 P CA 0.112 63.168 63.100 -0.073 0.000 0.763 37 P CB 0.597 32.229 31.700 -0.114 0.000 0.806 38 K N 1.587 121.838 120.400 -0.250 0.000 2.211 38 K HA 0.032 4.352 4.320 0.001 0.000 0.201 38 K C 0.519 176.865 176.600 -0.424 0.000 1.052 38 K CA 1.207 57.211 56.287 -0.472 0.000 0.973 38 K CB 0.017 31.891 32.500 -1.043 0.000 0.766 38 K HN 0.667 nan 8.250 nan 0.000 0.466 39 D N -2.695 117.538 120.400 -0.278 0.000 2.851 39 D HA 0.176 4.817 4.640 0.001 0.000 0.339 39 D C 0.519 176.806 176.300 -0.022 0.000 1.347 39 D CA -0.173 53.766 54.000 -0.102 0.000 0.888 39 D CB 0.191 40.982 40.800 -0.016 0.000 1.431 39 D HN -0.160 nan 8.370 nan 0.000 0.509 40 A N -0.170 122.664 122.820 0.025 0.000 1.908 40 A HA -0.112 4.208 4.320 0.001 0.000 0.218 40 A C 1.991 179.597 177.584 0.037 0.000 1.181 40 A CA 2.745 54.797 52.037 0.025 0.000 0.627 40 A CB -1.394 17.630 19.000 0.039 0.000 0.818 40 A HN 0.616 nan 8.150 nan 0.000 0.445 41 T N -0.307 114.292 114.554 0.075 0.000 2.684 41 T HA -0.159 4.191 4.350 0.001 0.000 0.267 41 T C 1.763 176.500 174.700 0.062 0.000 1.036 41 T CA 1.710 63.843 62.100 0.054 0.000 1.148 41 T CB -0.400 68.481 68.868 0.022 0.000 0.863 41 T HN 0.561 nan 8.240 nan 0.000 0.436 42 D N 0.615 121.096 120.400 0.136 0.000 2.117 42 D HA -0.035 4.605 4.640 0.001 0.000 0.197 42 D C 2.373 178.727 176.300 0.091 0.000 0.987 42 D CA 0.961 55.045 54.000 0.140 0.000 0.829 42 D CB -0.124 40.707 40.800 0.051 0.000 0.961 42 D HN 0.229 nan 8.370 nan 0.000 0.460 43 R N -0.553 119.968 120.500 0.035 0.000 2.127 43 R HA -0.108 4.232 4.340 0.001 0.000 0.238 43 R C 2.575 178.918 176.300 0.072 0.000 1.134 43 R CA 1.238 57.352 56.100 0.022 0.000 0.975 43 R CB -0.402 29.866 30.300 -0.052 0.000 0.865 43 R HN 0.299 nan 8.270 nan 0.000 0.447 44 c N -0.589 118.030 118.600 0.031 0.000 2.413 44 c HA -0.161 4.410 4.570 0.001 0.000 0.276 44 c C 2.769 176.877 174.090 0.029 0.000 1.248 44 c CA 0.358 56.689 56.329 0.003 0.000 1.742 44 c CB -0.832 41.632 42.510 -0.077 0.000 2.017 44 c HN 0.630 nan 8.230 nan 0.000 0.481 45 c N -0.816 117.806 118.600 0.036 0.000 2.432 45 c HA -0.081 4.489 4.570 0.001 0.000 0.282 45 c C 2.464 176.614 174.090 0.100 0.000 1.388 45 c CA 0.622 56.982 56.329 0.053 0.000 1.777 45 c CB -1.729 40.820 42.510 0.066 0.000 1.882 45 c HN 0.717 nan 8.230 nan 0.000 0.520 46 Y N 1.762 122.063 120.300 0.002 0.000 2.133 46 Y HA -0.145 4.406 4.550 0.001 0.000 0.287 46 Y C 2.353 178.240 175.900 -0.021 0.000 1.134 46 Y CA 1.729 59.823 58.100 -0.009 0.000 1.133 46 Y CB -0.628 37.825 38.460 -0.011 0.000 0.987 46 Y HN 0.100 nan 8.280 nan 0.000 0.502 47 V N 0.846 120.947 119.914 0.311 0.000 2.392 47 V HA -0.347 3.774 4.120 0.001 0.000 0.249 47 V C 2.513 178.624 176.094 0.028 0.000 1.059 47 V CA 2.389 64.797 62.300 0.180 0.000 1.051 47 V CB -1.015 30.889 31.823 0.135 0.000 0.658 47 V HN 0.617 nan 8.190 nan 0.000 0.455 48 H N 0.628 119.630 119.070 -0.114 0.000 2.321 48 H HA -0.142 4.415 4.556 0.001 0.000 0.300 48 H C 2.415 177.506 175.328 -0.395 0.000 1.087 48 H CA 1.886 57.780 56.048 -0.255 0.000 1.319 48 H CB 0.200 29.788 29.762 -0.290 0.000 1.379 48 H HN 0.370 nan 8.280 nan 0.000 0.501 49 K N -0.195 119.974 120.400 -0.385 0.000 2.147 49 K HA -0.103 4.217 4.320 0.001 0.000 0.205 49 K C 2.501 178.925 176.600 -0.292 0.000 1.049 49 K CA 1.173 57.211 56.287 -0.415 0.000 0.936 49 K CB 0.005 32.347 32.500 -0.264 0.000 0.722 49 K HN 0.289 nan 8.250 nan 0.000 0.446 50 c N 0.041 118.478 118.600 -0.273 0.000 2.440 50 c HA -0.118 4.453 4.570 0.001 0.000 0.278 50 c C 2.946 176.980 174.090 -0.094 0.000 1.295 50 c CA 0.151 56.371 56.329 -0.180 0.000 1.738 50 c CB -0.768 41.654 42.510 -0.146 0.000 1.987 50 c HN 0.665 nan 8.230 nan 0.000 0.492 51 c N -0.136 118.401 118.600 -0.105 0.000 2.425 51 c HA -0.140 4.431 4.570 0.001 0.000 0.277 51 c C 2.588 176.713 174.090 0.059 0.000 1.280 51 c CA 0.971 57.280 56.329 -0.033 0.000 1.744 51 c CB -1.527 40.957 42.510 -0.043 0.000 1.989 51 c HN 0.658 nan 8.230 nan 0.000 0.491 52 Y N 1.527 121.700 120.300 -0.211 0.000 2.274 52 Y HA 0.035 4.585 4.550 0.001 0.000 0.290 52 Y C 1.847 177.677 175.900 -0.117 0.000 1.145 52 Y CA 0.763 58.754 58.100 -0.182 0.000 1.203 52 Y CB -0.817 37.509 38.460 -0.224 0.000 0.984 52 Y HN 0.475 nan 8.280 nan 0.000 0.533 58 L N 2.220 123.430 121.223 -0.021 0.000 2.490 58 L HA 0.108 4.448 4.340 0.001 0.000 0.274 58 L C 0.118 176.963 176.870 -0.041 0.000 1.201 58 L CA 0.660 55.474 54.840 -0.044 0.000 0.869 58 L CB 0.485 42.492 42.059 -0.088 0.000 1.123 58 L HN -0.037 nan 8.230 nan 0.000 0.484 59 T N 2.212 116.743 114.554 -0.038 0.000 2.809 59 T HA 0.488 4.838 4.350 0.001 0.000 0.296 59 T C 0.760 175.441 174.700 -0.031 0.000 1.015 59 T CA 0.426 62.508 62.100 -0.030 0.000 0.954 59 T CB 1.399 70.254 68.868 -0.022 0.000 0.950 59 T HN 0.991 nan 8.240 nan 0.000 0.450 60 G N 2.415 111.196 108.800 -0.031 0.000 2.454 60 G HA2 -0.321 3.640 3.960 0.001 0.000 0.225 60 G HA3 -0.321 3.640 3.960 0.001 0.000 0.225 60 G C 0.885 175.764 174.900 -0.034 0.000 1.138 60 G CA 0.094 45.178 45.100 -0.028 0.000 0.667 60 G HN 1.124 nan 8.290 nan 0.000 0.512 68 P HA -0.155 nan 4.420 nan 0.000 0.216 68 P C 1.280 178.456 177.300 -0.206 0.000 1.150 68 P CA 1.761 64.561 63.100 -0.500 0.000 0.837 68 P CB 0.282 31.235 31.700 -1.245 0.000 0.786 69 K N -0.125 120.218 120.400 -0.094 0.000 2.116 69 K HA 0.050 4.371 4.320 0.001 0.000 0.203 69 K C 2.178 178.782 176.600 0.007 0.000 1.052 69 K CA 1.973 58.266 56.287 0.011 0.000 0.952 69 K CB -1.693 30.827 32.500 0.034 0.000 0.729 69 K HN 0.277 nan 8.250 nan 0.000 0.446 70 K N 1.098 121.491 120.400 -0.012 0.000 2.308 70 K HA 0.132 4.453 4.320 0.001 0.000 0.197 70 K C 0.454 177.052 176.600 -0.003 0.000 1.049 70 K CA 0.528 56.812 56.287 -0.006 0.000 0.991 70 K CB 0.008 32.504 32.500 -0.007 0.000 0.836 70 K HN 0.479 nan 8.250 nan 0.000 0.500 71 D N 1.794 122.195 120.400 0.003 0.000 2.343 71 D HA 0.170 4.811 4.640 0.001 0.000 0.255 71 D C -0.212 176.119 176.300 0.052 0.000 1.187 71 D CA -0.254 53.763 54.000 0.028 0.000 0.875 71 D CB 0.896 41.717 40.800 0.034 0.000 1.136 71 D HN 0.102 nan 8.370 nan 0.000 0.469 72 R N 2.192 122.699 120.500 0.012 0.000 2.539 72 R HA 0.344 4.685 4.340 0.001 0.000 0.275 72 R C -0.124 176.205 176.300 0.049 0.000 1.077 72 R CA -0.347 55.718 56.100 -0.057 0.000 1.097 72 R CB 0.113 30.378 30.300 -0.059 0.000 1.018 72 R HN 0.508 nan 8.270 nan 0.000 0.483 73 Y N -3.005 117.332 120.300 0.062 0.000 2.644 73 Y HA 0.597 5.148 4.550 0.002 0.000 0.338 73 Y C -0.718 175.251 175.900 0.115 0.000 1.119 73 Y CA -1.279 56.865 58.100 0.074 0.000 1.060 73 Y CB 1.041 39.544 38.460 0.072 0.000 1.294 73 Y HN 0.335 nan 8.280 nan 0.000 0.472 74 S N 1.263 117.187 115.700 0.373 0.000 2.525 74 S HA 0.690 5.161 4.470 0.001 0.000 0.290 74 S C -1.553 173.304 174.600 0.428 0.000 1.152 74 S CA -0.668 57.685 58.200 0.255 0.000 1.072 74 S CB 0.666 63.944 63.200 0.131 0.000 1.027 74 S HN 0.777 nan 8.310 nan 0.000 0.500 75 Y N -1.267 119.144 120.300 0.186 0.000 2.592 75 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 75 Y C -0.944 175.047 175.900 0.153 0.000 1.136 75 Y CA -0.986 57.227 58.100 0.189 0.000 1.042 75 Y CB 0.467 39.083 38.460 0.260 0.000 1.325 75 Y HN 0.443 nan 8.280 nan 0.000 0.457 76 S N 2.295 118.139 115.700 0.240 0.000 2.638 76 S HA 0.255 4.725 4.470 0.001 0.000 0.298 76 S C -0.911 173.920 174.600 0.386 0.000 1.111 76 S CA -0.702 57.587 58.200 0.149 0.000 1.027 76 S CB 1.302 64.574 63.200 0.120 0.000 1.064 76 S HN 0.958 nan 8.310 nan 0.000 0.525 77 W N 2.004 123.338 121.300 0.056 0.000 2.846 77 W HA 0.284 4.944 4.660 0.001 0.000 0.391 77 W C 0.035 176.591 176.519 0.062 0.000 1.011 77 W CA -0.529 56.884 57.345 0.113 0.000 1.832 77 W CB 0.138 29.653 29.460 0.091 0.000 1.151 77 W HN 0.597 nan 8.180 nan 0.000 0.582 78 K N 2.391 122.806 120.400 0.026 0.000 2.511 78 K HA -0.146 4.175 4.320 0.001 0.000 0.280 78 K C 0.406 176.866 176.600 -0.233 0.000 1.008 78 K CA 1.360 57.586 56.287 -0.102 0.000 1.050 78 K CB 0.186 32.668 32.500 -0.031 0.000 0.889 78 K HN 0.150 nan 8.250 nan 0.000 0.484 79 D N 3.766 123.996 120.400 -0.283 0.000 2.870 79 D HA -0.186 4.455 4.640 0.001 0.000 0.228 79 D C -0.785 175.227 176.300 -0.481 0.000 1.147 79 D CA 1.216 55.041 54.000 -0.291 0.000 0.757 79 D CB -0.820 39.877 40.800 -0.173 0.000 1.091 79 D HN 0.858 nan 8.370 nan 0.000 0.429 80 K N -1.228 118.612 120.400 -0.933 0.000 3.071 80 K HA -0.219 4.102 4.320 0.001 0.000 0.262 80 K C -0.486 175.408 176.600 -1.177 0.000 0.977 80 K CA 1.270 56.561 56.287 -1.660 0.000 0.721 80 K CB -1.545 30.457 32.500 -0.831 0.000 1.293 80 K HN 0.304 nan 8.250 nan 0.000 0.475 81 T N 0.487 114.602 114.554 -0.732 0.000 2.916 81 T HA 0.498 4.848 4.350 0.001 0.000 0.298 81 T C 0.111 174.931 174.700 0.199 0.000 1.031 81 T CA -0.753 61.264 62.100 -0.138 0.000 0.993 81 T CB 1.586 70.404 68.868 -0.084 0.000 1.045 81 T HN 0.127 nan 8.240 nan 0.000 0.454 82 I N 2.742 123.546 120.570 0.390 0.000 2.396 82 I HA 0.362 4.532 4.170 0.001 0.000 0.289 82 I C -0.402 175.866 176.117 0.251 0.000 1.056 82 I CA -0.494 61.064 61.300 0.429 0.000 1.365 82 I CB 0.889 39.027 38.000 0.229 0.000 1.407 82 I HN 0.232 nan 8.210 nan 0.000 0.509 83 V N 6.406 126.493 119.914 0.289 0.000 2.407 83 V HA 0.203 4.324 4.120 0.001 0.000 0.291 83 V C -0.154 176.076 176.094 0.227 0.000 1.018 83 V CA -0.700 61.713 62.300 0.188 0.000 0.842 83 V CB 1.465 33.373 31.823 0.142 0.000 0.996 83 V HN 0.815 nan 8.190 nan 0.000 0.426 84 c N 4.929 123.620 118.600 0.151 0.000 2.629 84 c HA 0.490 5.060 4.570 0.001 0.000 0.410 84 c C 1.463 175.630 174.090 0.128 0.000 1.339 84 c CA -0.201 56.214 56.329 0.144 0.000 1.810 84 c CB -0.401 42.122 42.510 0.021 0.000 2.549 84 c HN 1.043 nan 8.230 nan 0.000 0.589 85 G N 2.320 111.219 108.800 0.166 0.000 2.634 85 G HA2 0.429 4.390 3.960 0.001 0.000 0.255 85 G HA3 0.429 4.390 3.960 0.001 0.000 0.255 85 G C 0.836 175.783 174.900 0.078 0.000 1.205 85 G CA 0.453 45.623 45.100 0.116 0.000 0.884 85 G HN 0.978 nan 8.290 nan 0.000 0.549 86 E N 0.163 120.398 120.200 0.057 0.000 2.049 86 E HA -0.251 4.099 4.350 0.001 0.000 0.198 86 E C 1.484 178.106 176.600 0.036 0.000 1.007 86 E CA 1.879 58.302 56.400 0.038 0.000 0.809 86 E CB -1.058 nan 29.700 nan 0.000 0.749 86 E HN 0.881 nan 8.360 nan 0.000 0.450 87 N N -0.018 118.712 118.700 0.051 0.000 1.156 87 N HA -0.255 4.485 4.740 0.001 0.000 0.125 87 N C 0.298 175.826 175.510 0.030 0.000 0.726 87 N CA 2.365 55.448 53.050 0.054 0.000 0.887 87 N CB -0.610 37.922 38.487 0.074 0.000 1.163 87 N HN 0.939 nan 8.380 nan 0.000 0.564 91 c N 0.311 118.894 118.600 -0.030 0.000 2.436 91 c HA -0.003 4.568 4.570 0.001 0.000 0.277 91 c C 2.385 176.435 174.090 -0.067 0.000 1.241 91 c CA 0.897 57.199 56.329 -0.044 0.000 1.721 91 c CB -1.286 41.202 42.510 -0.037 0.000 2.043 91 c HN 0.241 nan 8.230 nan 0.000 0.472 92 L N 0.623 121.818 121.223 -0.047 0.000 2.083 92 L HA -0.131 4.209 4.340 0.001 0.000 0.209 92 L C 2.841 179.605 176.870 -0.176 0.000 1.083 92 L CA 1.397 56.200 54.840 -0.062 0.000 0.752 92 L CB -0.769 41.313 42.059 0.038 0.000 0.899 92 L HN 0.325 nan 8.230 nan 0.000 0.433 93 K N 0.617 120.951 120.400 -0.109 0.000 2.026 93 K HA -0.238 4.083 4.320 0.001 0.000 0.208 93 K C 1.953 178.465 176.600 -0.146 0.000 1.048 93 K CA 1.693 57.910 56.287 -0.116 0.000 0.929 93 K CB -0.118 32.352 32.500 -0.050 0.000 0.713 93 K HN 0.348 nan 8.250 nan 0.000 0.439 94 E N 0.275 120.411 120.200 -0.107 0.000 2.110 94 E HA -0.190 4.161 4.350 0.001 0.000 0.193 94 E C 2.059 178.593 176.600 -0.110 0.000 0.988 94 E CA 0.876 57.226 56.400 -0.084 0.000 0.804 94 E CB -0.092 29.576 29.700 -0.054 0.000 0.745 94 E HN 0.126 nan 8.360 nan 0.000 0.458 95 L N 0.936 122.056 121.223 -0.173 0.000 2.017 95 L HA -0.167 4.173 4.340 0.001 0.000 0.208 95 L C 2.496 179.187 176.870 -0.299 0.000 1.073 95 L CA 2.035 56.759 54.840 -0.193 0.000 0.745 95 L CB -1.165 40.759 42.059 -0.226 0.000 0.894 95 L HN 0.395 nan 8.230 nan 0.000 0.432 96 c N 0.228 118.421 118.600 -0.679 0.000 2.413 96 c HA -0.160 4.411 4.570 0.001 0.000 0.276 96 c C 2.725 176.646 174.090 -0.281 0.000 1.248 96 c CA 1.246 57.057 56.329 -0.863 0.000 1.742 96 c CB -0.975 41.015 42.510 -0.868 0.000 2.017 96 c HN 0.647 nan 8.230 nan 0.000 0.481 97 E N -0.234 119.864 120.200 -0.171 0.000 2.150 97 E HA -0.153 4.197 4.350 0.001 0.000 0.193 97 E C 2.280 178.877 176.600 -0.005 0.000 0.985 97 E CA 1.446 57.807 56.400 -0.065 0.000 0.814 97 E CB -0.674 28.999 29.700 -0.044 0.000 0.752 97 E HN 0.775 nan 8.360 nan 0.000 0.466 98 c N 1.425 120.046 118.600 0.036 0.000 2.432 98 c HA -0.123 4.448 4.570 0.001 0.000 0.277 98 c C 2.255 176.488 174.090 0.238 0.000 1.249 98 c CA 0.676 57.090 56.329 0.141 0.000 1.725 98 c CB -0.722 41.924 42.510 0.226 0.000 2.028 98 c HN 0.396 nan 8.230 nan 0.000 0.477 99 D N 0.547 121.080 120.400 0.221 0.000 2.117 99 D HA -0.122 4.518 4.640 0.001 0.000 0.198 99 D C 2.126 178.408 176.300 -0.030 0.000 0.982 99 D CA 1.062 55.159 54.000 0.160 0.000 0.828 99 D CB -0.509 40.431 40.800 0.233 0.000 0.967 99 D HN 0.566 nan 8.370 nan 0.000 0.464 100 K N 0.970 121.341 120.400 -0.048 0.000 2.032 100 K HA -0.124 4.196 4.320 0.001 0.000 0.209 100 K C 2.020 178.590 176.600 -0.050 0.000 1.048 100 K CA 1.469 57.712 56.287 -0.073 0.000 0.927 100 K CB -0.083 32.386 32.500 -0.052 0.000 0.712 100 K HN 0.013 nan 8.250 nan 0.000 0.441 101 A N 0.850 123.658 122.820 -0.020 0.000 1.902 101 A HA -0.130 4.190 4.320 0.001 0.000 0.217 101 A C 2.277 179.826 177.584 -0.058 0.000 1.181 101 A CA 1.736 53.763 52.037 -0.017 0.000 0.623 101 A CB -0.792 18.216 19.000 0.014 0.000 0.818 101 A HN 0.271 nan 8.150 nan 0.000 0.443 102 V N -0.446 119.405 119.914 -0.106 0.000 2.453 102 V HA -0.070 4.051 4.120 0.001 0.000 0.247 102 V C 2.793 178.731 176.094 -0.260 0.000 1.048 102 V CA 1.995 64.159 62.300 -0.227 0.000 1.049 102 V CB -0.635 30.871 31.823 -0.529 0.000 0.672 102 V HN 0.600 nan 8.190 nan 0.000 0.457 103 A N 0.068 122.748 122.820 -0.234 0.000 1.883 103 A HA -0.189 4.131 4.320 0.001 0.000 0.217 103 A C 2.117 179.621 177.584 -0.134 0.000 1.186 103 A CA 2.269 54.181 52.037 -0.208 0.000 0.624 103 A CB -0.618 18.281 19.000 -0.169 0.000 0.822 103 A HN 0.579 nan 8.150 nan 0.000 0.444 104 I N -1.012 119.511 120.570 -0.078 0.000 2.179 104 I HA -0.294 3.877 4.170 0.001 0.000 0.242 104 I C 2.718 178.808 176.117 -0.046 0.000 1.088 104 I CA 1.285 62.567 61.300 -0.030 0.000 1.357 104 I CB -0.475 37.523 38.000 -0.004 0.000 1.051 104 I HN 0.567 nan 8.210 nan 0.000 0.409 105 c N 1.385 119.944 118.600 -0.068 0.000 2.413 105 c HA -0.156 4.414 4.570 0.001 0.000 0.276 105 c C 2.781 176.823 174.090 -0.079 0.000 1.248 105 c CA 0.906 57.198 56.329 -0.061 0.000 1.742 105 c CB -1.042 41.431 42.510 -0.062 0.000 2.017 105 c HN 0.399 nan 8.230 nan 0.000 0.481 106 L N 0.528 121.653 121.223 -0.163 0.000 2.046 106 L HA -0.141 4.200 4.340 0.001 0.000 0.208 106 L C 2.957 179.789 176.870 -0.065 0.000 1.077 106 L CA 2.014 56.732 54.840 -0.203 0.000 0.747 106 L CB -0.902 40.814 42.059 -0.571 0.000 0.896 106 L HN 0.414 nan 8.230 nan 0.000 0.432 107 R N 0.834 121.300 120.500 -0.056 0.000 2.073 107 R HA -0.188 4.153 4.340 0.001 0.000 0.234 107 R C 2.025 178.337 176.300 0.021 0.000 1.134 107 R CA 1.689 57.791 56.100 0.003 0.000 0.952 107 R CB -0.152 30.157 30.300 0.014 0.000 0.850 107 R HN 0.406 nan 8.270 nan 0.000 0.433 108 E N -0.132 120.074 120.200 0.010 0.000 2.265 108 E HA -0.126 4.225 4.350 0.001 0.000 0.196 108 E C 0.634 177.255 176.600 0.034 0.000 0.996 108 E CA 0.756 57.167 56.400 0.019 0.000 0.832 108 E CB 0.039 29.745 29.700 0.010 0.000 0.756 108 E HN 0.429 nan 8.360 nan 0.000 0.491 109 N N 0.146 118.872 118.700 0.043 0.000 2.234 109 N HA 0.112 4.852 4.740 0.001 0.000 0.227 109 N C 1.167 176.755 175.510 0.128 0.000 1.151 109 N CA 0.013 53.107 53.050 0.074 0.000 0.865 109 N CB 0.647 39.172 38.487 0.063 0.000 1.066 109 N HN 0.144 nan 8.380 nan 0.000 0.515 110 L N 0.291 121.583 121.223 0.115 0.000 2.127 110 L HA -0.098 4.243 4.340 0.001 0.000 0.211 110 L C 2.398 179.357 176.870 0.147 0.000 1.089 110 L CA 1.310 56.232 54.840 0.136 0.000 0.757 110 L CB -0.493 41.604 42.059 0.062 0.000 0.899 110 L HN 0.217 nan 8.230 nan 0.000 0.434 111 G N -0.971 107.894 108.800 0.108 0.000 2.479 111 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 111 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 111 G C 1.405 176.378 174.900 0.122 0.000 1.115 111 G CA 1.334 46.492 45.100 0.097 0.000 0.757 111 G HN 0.481 nan 8.290 nan 0.000 0.560 112 T N -3.881 110.765 114.554 0.153 0.000 3.084 112 T HA 0.256 4.606 4.350 0.001 0.000 0.270 112 T C 0.440 175.281 174.700 0.234 0.000 1.008 112 T CA -0.795 61.402 62.100 0.163 0.000 0.900 112 T CB -0.194 68.754 68.868 0.132 0.000 1.084 112 T HN 0.128 nan 8.240 nan 0.000 0.538 113 Y N 3.189 123.575 120.300 0.143 0.000 2.721 113 Y HA 0.375 4.925 4.550 0.001 0.000 0.329 113 Y C -0.058 175.984 175.900 0.236 0.000 1.211 113 Y CA -0.398 57.817 58.100 0.191 0.000 1.512 113 Y CB 0.268 38.773 38.460 0.074 0.000 1.249 113 Y HN 0.178 nan 8.280 nan 0.000 0.549 114 N N 5.806 124.515 118.700 0.015 0.000 2.491 114 N HA 0.161 4.901 4.740 0.001 0.000 0.274 114 N C 0.080 175.530 175.510 -0.100 0.000 1.023 114 N CA -0.479 52.582 53.050 0.017 0.000 0.902 114 N CB 1.317 39.759 38.487 -0.075 0.000 1.267 114 N HN 0.773 nan 8.380 nan 0.000 0.503 115 K N 1.624 122.061 120.400 0.060 0.000 2.362 115 K HA -0.179 4.142 4.320 0.001 0.000 0.202 115 K C 1.423 177.957 176.600 -0.110 0.000 1.045 115 K CA 1.143 57.483 56.287 0.087 0.000 0.936 115 K CB 0.197 32.775 32.500 0.130 0.000 0.747 115 K HN 0.584 nan 8.250 nan 0.000 0.467 116 K N -0.376 119.862 120.400 -0.271 0.000 2.362 116 K HA -0.147 4.173 4.320 0.001 0.000 0.200 116 K C 0.835 177.162 176.600 -0.456 0.000 1.046 116 K CA 1.259 57.322 56.287 -0.373 0.000 0.952 116 K CB -0.067 32.146 32.500 -0.479 0.000 0.753 116 K HN 0.095 nan 8.250 nan 0.000 0.466 117 Y N 1.563 121.617 120.300 -0.411 0.000 2.466 117 Y HA 0.230 4.780 4.550 0.001 0.000 0.272 117 Y C 0.513 176.118 175.900 -0.491 0.000 1.169 117 Y CA -0.573 57.162 58.100 -0.608 0.000 1.285 117 Y CB 0.086 37.828 38.460 -1.196 0.000 1.078 117 Y HN -0.097 nan 8.280 nan 0.000 0.523 118 R N 0.580 120.962 120.500 -0.198 0.000 2.641 118 R HA 0.298 4.639 4.340 0.001 0.000 0.269 118 R C -1.022 175.226 176.300 -0.086 0.000 1.074 118 R CA -0.062 55.979 56.100 -0.098 0.000 1.133 118 R CB 0.443 30.722 30.300 -0.035 0.000 1.029 118 R HN 0.180 nan 8.270 nan 0.000 0.488 119 Y N -2.459 117.729 120.300 -0.186 0.000 2.705 119 Y HA 0.374 4.924 4.550 0.001 0.000 0.332 119 Y C -0.156 175.555 175.900 -0.315 0.000 1.221 119 Y CA -1.018 56.900 58.100 -0.302 0.000 1.059 119 Y CB 0.912 39.290 38.460 -0.137 0.000 1.298 119 Y HN 0.447 nan 8.280 nan 0.000 0.459 120 H N 0.563 119.790 119.070 0.262 0.000 2.426 120 H HA 0.437 4.994 4.556 0.001 0.000 0.286 120 H C -0.409 175.102 175.328 0.306 0.000 0.990 120 H CA 0.383 56.526 56.048 0.158 0.000 1.237 120 H CB 0.914 30.732 29.762 0.092 0.000 1.466 120 H HN 0.417 nan 8.280 nan 0.000 0.525 121 L N 3.332 124.788 121.223 0.389 0.000 2.317 121 L HA 0.239 4.580 4.340 0.001 0.000 0.281 121 L C 0.248 177.145 176.870 0.044 0.000 1.024 121 L CA -1.078 53.899 54.840 0.229 0.000 0.810 121 L CB 1.958 44.093 42.059 0.128 0.000 1.240 121 L HN 0.130 nan 8.230 nan 0.000 0.427 122 K N 1.964 122.272 120.400 -0.153 0.000 2.513 122 K HA 0.015 4.335 4.320 0.001 0.000 0.275 122 K C -2.592 173.746 176.600 -0.437 0.000 1.025 122 K CA -0.633 55.325 56.287 -0.548 0.000 1.125 122 K CB -0.409 31.943 32.500 -0.247 0.000 0.843 122 K HN 0.222 nan 8.250 nan 0.000 0.486 126 c N 3.080 121.639 118.600 -0.069 0.000 2.712 126 c HA 0.781 5.352 4.570 0.001 0.000 0.308 126 c C 0.241 174.313 174.090 -0.031 0.000 1.201 126 c CA -1.151 55.147 56.329 -0.052 0.000 1.554 126 c CB 2.032 44.509 42.510 -0.056 0.000 2.117 126 c HN 1.001 nan 8.230 nan 0.000 0.480 130 A N 2.595 125.475 122.820 0.100 0.000 2.567 130 A HA 0.000 4.321 4.320 0.001 0.000 0.240 130 A C 0.793 178.489 177.584 0.186 0.000 1.053 130 A CA 0.704 52.880 52.037 0.233 0.000 0.755 130 A CB 0.065 19.242 19.000 0.296 0.000 0.978 130 A HN 0.823 nan 8.150 nan 0.000 0.507 131 D N 1.063 121.572 120.400 0.182 0.000 2.357 131 D HA -0.088 4.553 4.640 0.001 0.000 0.216 131 D C 0.095 176.477 176.300 0.136 0.000 0.973 131 D CA 2.031 56.099 54.000 0.113 0.000 0.912 131 D CB -0.297 40.537 40.800 0.057 0.000 0.900 131 D HN 0.944 nan 8.370 nan 0.000 0.501 132 D N -2.262 118.263 120.400 0.209 0.000 10.699 132 D HA -0.194 4.446 4.640 0.001 0.000 0.332 132 D C -0.202 176.166 176.300 0.114 0.000 3.140 132 D CA 0.047 54.109 54.000 0.103 0.000 2.729 132 D CB -0.900 39.925 40.800 0.041 0.000 1.225 132 D HN 0.051 nan 8.370 nan 0.000 0.945 133 c N 0.000 118.603 118.600 0.005 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.333 56.329 0.007 0.000 1.963 133 c CB 0.000 42.472 42.510 -0.063 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568