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 3e3q_1_R DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSXXXXXDPP DATA SEQUENCE PLLTFGSGTK VIVL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.689 174.600 0.148 0.000 1.055 2 S CA 0.000 58.283 58.200 0.139 0.000 1.107 2 S CB 0.000 63.279 63.200 0.131 0.000 0.593 3 V N 1.795 121.778 119.914 0.114 0.000 2.914 3 V HA 0.983 5.102 4.120 -0.001 0.000 0.314 3 V C -0.464 175.701 176.094 0.117 0.000 1.084 3 V CA -0.504 61.873 62.300 0.129 0.000 0.963 3 V CB 1.915 33.782 31.823 0.074 0.000 1.025 3 V HN 0.727 nan 8.190 nan 0.000 0.432 4 T N 3.564 118.195 114.554 0.129 0.000 2.879 4 T HA 0.486 4.836 4.350 -0.001 0.000 0.290 4 T C -0.789 173.990 174.700 0.132 0.000 0.993 4 T CA -0.345 61.826 62.100 0.118 0.000 0.975 4 T CB 1.426 70.355 68.868 0.102 0.000 0.981 4 T HN 0.851 nan 8.240 nan 0.000 0.439 5 Q N 3.589 123.464 119.800 0.126 0.000 2.462 5 Q HA 0.237 4.577 4.340 -0.001 0.000 0.247 5 Q C -1.513 174.550 176.000 0.106 0.000 1.044 5 Q CA -2.100 53.787 55.803 0.139 0.000 0.803 5 Q CB 1.624 30.453 28.738 0.152 0.000 1.190 5 Q HN 0.420 nan 8.270 nan 0.000 0.507 6 P HA -0.160 nan 4.420 nan 0.000 0.219 6 P C -0.462 176.866 177.300 0.048 0.000 1.146 6 P CA 1.118 64.255 63.100 0.062 0.000 0.808 6 P CB 0.461 32.191 31.700 0.050 0.000 0.779 7 D N -0.462 119.968 120.400 0.049 0.000 2.381 7 D HA 0.334 4.973 4.640 -0.001 0.000 0.235 7 D C 0.924 177.249 176.300 0.041 0.000 1.068 7 D CA -0.354 53.667 54.000 0.035 0.000 0.832 7 D CB 2.181 42.992 40.800 0.017 0.000 1.101 7 D HN -0.072 nan 8.370 nan 0.000 0.515 8 A N 3.701 126.542 122.820 0.035 0.000 1.873 8 A HA -0.072 4.248 4.320 -0.001 0.000 0.215 8 A C 1.131 178.729 177.584 0.025 0.000 1.186 8 A CA 1.083 53.140 52.037 0.033 0.000 0.616 8 A CB 0.246 19.265 19.000 0.032 0.000 0.823 8 A HN 0.432 nan 8.150 nan 0.000 0.442 9 R N -1.650 118.863 120.500 0.021 0.000 2.750 9 R HA 0.629 4.968 4.340 -0.001 0.000 0.281 9 R C -1.993 174.314 176.300 0.011 0.000 0.972 9 R CA -0.422 55.689 56.100 0.018 0.000 0.912 9 R CB 2.457 32.767 30.300 0.018 0.000 1.187 9 R HN 0.111 nan 8.270 nan 0.000 0.464 10 V N 1.480 121.400 119.914 0.009 0.000 2.733 10 V HA 0.374 4.494 4.120 -0.001 0.000 0.306 10 V C -0.761 175.331 176.094 -0.004 0.000 1.084 10 V CA -0.648 61.649 62.300 -0.006 0.000 0.905 10 V CB 2.531 34.339 31.823 -0.024 0.000 1.010 10 V HN 0.778 nan 8.190 nan 0.000 0.424 11 T N 4.189 118.737 114.554 -0.009 0.000 2.824 11 T HA 0.761 5.111 4.350 -0.001 0.000 0.282 11 T C -0.642 174.046 174.700 -0.020 0.000 0.993 11 T CA -0.480 61.616 62.100 -0.006 0.000 0.967 11 T CB 1.632 70.500 68.868 0.000 0.000 0.960 11 T HN 0.794 nan 8.240 nan 0.000 0.441 12 V N 0.316 120.218 119.914 -0.021 0.000 3.007 12 V HA 0.758 4.877 4.120 -0.001 0.000 0.311 12 V C -0.158 175.920 176.094 -0.027 0.000 1.120 12 V CA -1.055 61.224 62.300 -0.035 0.000 0.980 12 V CB 2.078 33.865 31.823 -0.060 0.000 1.033 12 V HN 0.751 nan 8.190 nan 0.000 0.429 13 S N 1.936 117.617 115.700 -0.032 0.000 2.528 13 S HA 0.262 4.732 4.470 -0.001 0.000 0.277 13 S C 0.097 174.677 174.600 -0.034 0.000 1.297 13 S CA -0.139 58.046 58.200 -0.024 0.000 1.052 13 S CB 0.572 63.758 63.200 -0.023 0.000 0.917 13 S HN 1.016 nan 8.310 nan 0.000 0.492 14 E N 1.541 121.732 120.200 -0.016 0.000 2.568 14 E HA 0.164 4.513 4.350 -0.001 0.000 0.262 14 E C 1.309 177.888 176.600 -0.035 0.000 0.961 14 E CA 0.968 57.359 56.400 -0.015 0.000 0.945 14 E CB -0.081 29.639 29.700 0.033 0.000 0.924 14 E HN 0.884 nan 8.360 nan 0.000 0.467 15 G N 2.275 111.018 108.800 -0.094 0.000 2.268 15 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.240 15 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.240 15 G C 0.332 175.162 174.900 -0.117 0.000 1.010 15 G CA 0.156 45.200 45.100 -0.094 0.000 0.618 15 G HN 0.944 nan 8.290 nan 0.000 0.516 16 A N 0.258 123.012 122.820 -0.109 0.000 2.272 16 A HA 0.792 5.111 4.320 -0.001 0.000 0.275 16 A C 0.804 178.303 177.584 -0.142 0.000 1.096 16 A CA 0.896 52.870 52.037 -0.105 0.000 0.822 16 A CB 0.579 19.531 19.000 -0.080 0.000 1.088 16 A HN 1.032 nan 8.150 nan 0.000 0.495 17 S N -0.745 114.878 115.700 -0.129 0.000 2.584 17 S HA 0.484 4.954 4.470 -0.001 0.000 0.273 17 S C -0.460 174.048 174.600 -0.153 0.000 1.311 17 S CA -0.247 57.861 58.200 -0.153 0.000 1.034 17 S CB 0.847 63.971 63.200 -0.127 0.000 0.939 17 S HN 0.669 nan 8.310 nan 0.000 0.513 18 L N 2.469 123.579 121.223 -0.189 0.000 2.362 18 L HA 0.580 4.920 4.340 -0.001 0.000 0.271 18 L C -0.789 175.965 176.870 -0.193 0.000 1.002 18 L CA -0.101 54.627 54.840 -0.186 0.000 0.818 18 L CB 1.715 43.644 42.059 -0.216 0.000 1.298 18 L HN 0.641 nan 8.230 nan 0.000 0.420 19 Q N 4.985 124.680 119.800 -0.176 0.000 2.269 19 Q HA 0.461 4.800 4.340 -0.001 0.000 0.263 19 Q C -2.143 173.747 176.000 -0.184 0.000 0.983 19 Q CA -0.507 55.190 55.803 -0.177 0.000 0.777 19 Q CB 1.716 30.375 28.738 -0.132 0.000 1.273 19 Q HN 0.764 nan 8.270 nan 0.000 0.440 20 L N 3.860 124.947 121.223 -0.225 0.000 2.305 20 L HA 0.592 4.932 4.340 -0.001 0.000 0.284 20 L C 0.119 176.972 176.870 -0.028 0.000 1.013 20 L CA -0.687 54.071 54.840 -0.137 0.000 0.819 20 L CB 1.552 43.486 42.059 -0.208 0.000 1.227 20 L HN 0.429 nan 8.230 nan 0.000 0.417 21 R N 1.601 122.067 120.500 -0.058 0.000 2.459 21 R HA 0.539 4.879 4.340 -0.001 0.000 0.281 21 R C -0.872 175.596 176.300 0.281 0.000 1.050 21 R CA -0.377 55.600 56.100 -0.206 0.000 1.055 21 R CB 1.734 31.765 30.300 -0.449 0.000 1.045 21 R HN 0.575 nan 8.270 nan 0.000 0.495 22 c N 2.721 121.680 118.600 0.599 0.000 2.607 22 c HA 0.405 4.975 4.570 -0.001 0.000 0.350 22 c C -1.332 173.028 174.090 0.449 0.000 1.101 22 c CA -0.843 55.770 56.329 0.473 0.000 1.282 22 c CB 0.978 43.731 42.510 0.406 0.000 1.825 22 c HN 0.685 nan 8.230 nan 0.000 0.460 23 K N 4.121 124.698 120.400 0.295 0.000 2.203 23 K HA 0.577 4.896 4.320 -0.001 0.000 0.251 23 K C -1.145 175.584 176.600 0.214 0.000 0.944 23 K CA -0.283 56.132 56.287 0.212 0.000 0.829 23 K CB 1.984 34.559 32.500 0.125 0.000 1.125 23 K HN 0.811 nan 8.250 nan 0.000 0.430 24 Y N -2.056 118.309 120.300 0.108 0.000 2.499 24 Y HA 0.575 5.125 4.550 -0.001 0.000 0.347 24 Y C -0.614 175.351 175.900 0.108 0.000 0.987 24 Y CA -1.113 57.047 58.100 0.099 0.000 1.044 24 Y CB 1.789 40.303 38.460 0.090 0.000 1.245 24 Y HN 0.440 nan 8.280 nan 0.000 0.461 25 S N 3.447 119.233 115.700 0.142 0.000 2.718 25 S HA 0.603 5.073 4.470 -0.001 0.000 0.294 25 S C -1.759 173.023 174.600 0.303 0.000 1.157 25 S CA -0.569 57.683 58.200 0.086 0.000 1.121 25 S CB 0.464 63.696 63.200 0.054 0.000 1.015 25 S HN 0.889 nan 8.310 nan 0.000 0.479 26 Y N 1.720 122.137 120.300 0.195 0.000 2.348 26 Y HA 0.421 4.970 4.550 -0.001 0.000 0.321 26 Y C 0.581 176.574 175.900 0.155 0.000 1.163 26 Y CA -0.558 57.652 58.100 0.183 0.000 1.070 26 Y CB 1.445 40.041 38.460 0.226 0.000 1.250 26 Y HN 0.553 nan 8.280 nan 0.000 0.425 27 S N 3.338 118.866 115.700 -0.288 0.000 2.345 27 S HA 0.017 4.487 4.470 -0.001 0.000 0.220 27 S C 1.173 175.640 174.600 -0.222 0.000 1.031 27 S CA 1.089 59.163 58.200 -0.211 0.000 0.996 27 S CB -0.339 62.733 63.200 -0.212 0.000 0.882 27 S HN 0.783 nan 8.310 nan 0.000 0.445 28 A N 1.558 124.066 122.820 -0.520 0.000 2.261 28 A HA 0.357 4.676 4.320 -0.001 0.000 0.275 28 A C 0.569 178.199 177.584 0.077 0.000 1.246 28 A CA -0.101 51.816 52.037 -0.201 0.000 0.810 28 A CB -0.517 18.373 19.000 -0.183 0.000 1.168 28 A HN 0.261 nan 8.150 nan 0.000 0.506 29 T N 3.002 117.593 114.554 0.061 0.000 2.793 29 T HA 0.335 4.684 4.350 -0.001 0.000 0.289 29 T C -2.266 172.270 174.700 -0.274 0.000 0.956 29 T CA -0.021 61.999 62.100 -0.135 0.000 1.177 29 T CB -0.111 68.601 68.868 -0.259 0.000 0.897 29 T HN 0.456 nan 8.240 nan 0.000 0.533 30 P HA 0.210 nan 4.420 nan 0.000 0.282 30 P C -1.301 175.501 177.300 -0.830 0.000 1.274 30 P CA -0.386 62.406 63.100 -0.514 0.000 0.770 30 P CB 0.260 31.625 31.700 -0.558 0.000 0.867 31 Y N 3.356 123.433 120.300 -0.372 0.000 2.478 31 Y HA 0.355 4.905 4.550 -0.001 0.000 0.329 31 Y C 0.593 176.187 175.900 -0.509 0.000 0.967 31 Y CA -0.784 57.089 58.100 -0.379 0.000 1.255 31 Y CB 1.072 39.455 38.460 -0.129 0.000 1.103 31 Y HN 0.130 nan 8.280 nan 0.000 0.497 32 L N 4.228 125.018 121.223 -0.721 0.000 2.325 32 L HA 0.616 4.956 4.340 -0.001 0.000 0.279 32 L C -0.872 175.517 176.870 -0.801 0.000 1.054 32 L CA -0.596 53.790 54.840 -0.756 0.000 0.804 32 L CB 0.901 42.206 42.059 -1.257 0.000 1.200 32 L HN 0.392 nan 8.230 nan 0.000 0.436 33 F N -0.372 119.580 119.950 0.003 0.000 2.629 33 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 33 F C -0.977 174.942 175.800 0.199 0.000 1.081 33 F CA -0.997 57.111 58.000 0.180 0.000 0.954 33 F CB 1.504 40.570 39.000 0.110 0.000 1.337 33 F HN 0.275 nan 8.300 nan 0.000 0.474 34 W N 0.863 122.377 121.300 0.357 0.000 2.900 34 W HA 0.631 5.291 4.660 -0.001 0.000 0.336 34 W C -1.689 174.874 176.519 0.074 0.000 1.064 34 W CA -0.503 56.995 57.345 0.256 0.000 1.237 34 W CB 1.648 31.169 29.460 0.101 0.000 1.391 34 W HN 0.270 nan 8.180 nan 0.000 0.468 35 Y N 2.153 122.751 120.300 0.498 0.000 2.485 35 Y HA 0.667 5.217 4.550 -0.001 0.000 0.345 35 Y C -0.315 175.695 175.900 0.182 0.000 0.998 35 Y CA -1.230 57.064 58.100 0.323 0.000 1.059 35 Y CB 1.972 40.663 38.460 0.385 0.000 1.234 35 Y HN 0.093 nan 8.280 nan 0.000 0.461 36 V N 3.452 123.395 119.914 0.048 0.000 2.555 36 V HA 0.520 4.640 4.120 -0.001 0.000 0.302 36 V C -1.242 174.608 176.094 -0.406 0.000 1.038 36 V CA -0.457 61.556 62.300 -0.479 0.000 0.887 36 V CB 1.776 33.131 31.823 -0.779 0.000 0.991 36 V HN 0.876 nan 8.190 nan 0.000 0.434 37 Q N 5.101 124.601 119.800 -0.500 0.000 2.347 37 Q HA 0.432 4.771 4.340 -0.001 0.000 0.265 37 Q C -2.003 173.793 176.000 -0.341 0.000 1.024 37 Q CA -0.603 55.039 55.803 -0.268 0.000 0.731 37 Q CB 1.322 30.079 28.738 0.031 0.000 1.245 37 Q HN 0.790 nan 8.270 nan 0.000 0.472 38 Y N 3.573 123.847 120.300 -0.043 0.000 2.309 38 Y HA 0.311 4.861 4.550 -0.001 0.000 0.327 38 Y C -1.855 174.043 175.900 -0.005 0.000 1.172 38 Y CA -2.173 55.911 58.100 -0.027 0.000 1.280 38 Y CB 0.268 38.723 38.460 -0.008 0.000 1.234 38 Y HN 0.596 nan 8.280 nan 0.000 0.512 39 P HA -0.151 nan 4.420 nan 0.000 0.262 39 P C -0.339 177.006 177.300 0.075 0.000 1.151 39 P CA 0.955 64.109 63.100 0.089 0.000 0.757 39 P CB 0.251 32.000 31.700 0.082 0.000 0.754 40 R N -0.376 120.153 120.500 0.048 0.000 3.627 40 R HA -0.243 4.096 4.340 -0.001 0.000 0.281 40 R C 0.080 176.403 176.300 0.038 0.000 1.140 40 R CA 0.820 56.940 56.100 0.034 0.000 0.761 40 R CB -1.824 28.494 30.300 0.030 0.000 1.181 40 R HN 0.642 nan 8.270 nan 0.000 0.472 41 Q N -1.459 118.369 119.800 0.047 0.000 2.495 41 Q HA 0.558 4.897 4.340 -0.001 0.000 0.287 41 Q C 0.267 176.281 176.000 0.023 0.000 1.078 41 Q CA -0.408 55.425 55.803 0.051 0.000 0.793 41 Q CB 2.267 31.069 28.738 0.106 0.000 1.459 41 Q HN 0.231 nan 8.270 nan 0.000 0.422 42 G N 0.856 109.667 108.800 0.018 0.000 2.562 42 G HA2 0.456 4.416 3.960 -0.001 0.000 0.275 42 G HA3 0.456 4.416 3.960 -0.001 0.000 0.275 42 G C -2.561 172.341 174.900 0.004 0.000 1.196 42 G CA -0.901 44.188 45.100 -0.017 0.000 0.908 42 G HN 0.261 nan 8.290 nan 0.000 0.524 43 P HA 0.235 nan 4.420 nan 0.000 0.275 43 P C -0.719 176.720 177.300 0.232 0.000 1.227 43 P CA 0.063 63.199 63.100 0.060 0.000 0.781 43 P CB 0.892 32.512 31.700 -0.133 0.000 0.906 44 Q N 1.345 121.317 119.800 0.288 0.000 2.353 44 Q HA 0.455 4.794 4.340 -0.001 0.000 0.268 44 Q C -0.876 175.241 176.000 0.194 0.000 1.045 44 Q CA -1.075 54.882 55.803 0.256 0.000 0.811 44 Q CB 1.720 30.551 28.738 0.154 0.000 1.305 44 Q HN 0.292 nan 8.270 nan 0.000 0.447 45 L N 2.826 124.065 121.223 0.027 0.000 2.455 45 L HA -0.014 4.326 4.340 -0.001 0.000 0.272 45 L C -0.237 176.552 176.870 -0.134 0.000 1.174 45 L CA 0.608 55.237 54.840 -0.353 0.000 0.869 45 L CB 0.410 42.315 42.059 -0.255 0.000 1.130 45 L HN 0.771 nan 8.230 nan 0.000 0.474 46 L N 5.328 126.470 121.223 -0.135 0.000 2.347 46 L HA 0.400 4.740 4.340 -0.001 0.000 0.196 46 L C -0.306 176.574 176.870 0.018 0.000 1.072 46 L CA 0.877 55.688 54.840 -0.048 0.000 0.817 46 L CB 0.037 42.031 42.059 -0.107 0.000 1.029 46 L HN 0.687 nan 8.230 nan 0.000 0.478 47 L N -3.292 117.969 121.223 0.063 0.000 2.775 47 L HA 0.543 4.883 4.340 -0.001 0.000 0.263 47 L C -1.109 175.861 176.870 0.167 0.000 1.017 47 L CA -1.168 53.734 54.840 0.103 0.000 0.891 47 L CB 1.359 43.489 42.059 0.118 0.000 1.482 47 L HN 0.082 nan 8.230 nan 0.000 0.410 48 K N -0.196 120.247 120.400 0.072 0.000 2.533 48 K HA 0.731 5.051 4.320 -0.001 0.000 0.272 48 K C -2.108 174.390 176.600 -0.170 0.000 0.985 48 K CA -0.828 55.373 56.287 -0.143 0.000 0.876 48 K CB 2.663 34.928 32.500 -0.392 0.000 1.452 48 K HN 0.763 nan 8.250 nan 0.000 0.439 49 Y N 1.703 121.688 120.300 -0.526 0.000 2.354 49 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 49 Y C -1.046 174.590 175.900 -0.439 0.000 1.011 49 Y CA -0.553 57.278 58.100 -0.447 0.000 1.099 49 Y CB 1.173 39.402 38.460 -0.385 0.000 1.179 49 Y HN 0.683 nan 8.280 nan 0.000 0.442 50 Y N 2.323 121.962 120.300 -1.102 0.000 2.439 50 Y HA 0.375 4.925 4.550 -0.001 0.000 0.281 50 Y C 0.914 176.087 175.900 -1.211 0.000 1.145 50 Y CA 0.425 58.022 58.100 -0.838 0.000 1.252 50 Y CB -0.111 38.162 38.460 -0.313 0.000 1.271 50 Y HN 0.589 nan 8.280 nan 0.000 0.516 51 S N -2.115 113.134 115.700 -0.752 0.000 2.727 51 S HA 0.669 5.139 4.470 -0.001 0.000 0.278 51 S C 0.274 174.851 174.600 -0.038 0.000 1.186 51 S CA -0.421 57.553 58.200 -0.378 0.000 0.836 51 S CB 1.685 64.802 63.200 -0.139 0.000 1.186 51 S HN 0.998 nan 8.310 nan 0.000 0.499 52 G N 1.161 110.029 108.800 0.112 0.000 2.498 52 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.251 52 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.251 52 G C -0.580 174.457 174.900 0.227 0.000 1.170 52 G CA 0.324 45.509 45.100 0.143 0.000 0.944 52 G HN 1.216 nan 8.290 nan 0.000 0.567 53 D N 2.851 123.359 120.400 0.179 0.000 2.502 53 D HA 0.221 4.860 4.640 -0.001 0.000 0.249 53 D C 0.101 176.542 176.300 0.235 0.000 1.188 53 D CA -0.646 53.454 54.000 0.167 0.000 0.890 53 D CB 1.072 41.943 40.800 0.119 0.000 1.140 53 D HN 0.180 nan 8.370 nan 0.000 0.505 54 P HA -0.090 nan 4.420 nan 0.000 0.228 54 P C 0.107 177.451 177.300 0.074 0.000 1.151 54 P CA 0.289 63.444 63.100 0.091 0.000 0.770 54 P CB 0.406 32.154 31.700 0.080 0.000 0.786 55 V N 2.445 122.419 119.914 0.100 0.000 2.334 55 V HA 0.202 4.322 4.120 -0.001 0.000 0.281 55 V C 0.482 176.642 176.094 0.110 0.000 1.016 55 V CA -0.905 61.446 62.300 0.084 0.000 0.832 55 V CB 1.695 33.545 31.823 0.045 0.000 0.999 55 V HN -0.090 nan 8.190 nan 0.000 0.439 56 V N 2.818 122.812 119.914 0.134 0.000 2.630 56 V HA 0.701 4.821 4.120 -0.001 0.000 0.305 56 V C -0.479 175.662 176.094 0.077 0.000 1.046 56 V CA -0.662 61.719 62.300 0.134 0.000 0.934 56 V CB 1.908 33.862 31.823 0.219 0.000 1.003 56 V HN 0.685 nan 8.190 nan 0.000 0.451 57 Q N 1.976 121.815 119.800 0.065 0.000 2.274 57 Q HA 0.757 5.096 4.340 -0.001 0.000 0.260 57 Q C 0.117 176.156 176.000 0.066 0.000 0.974 57 Q CA 0.154 55.988 55.803 0.053 0.000 0.876 57 Q CB 2.007 30.769 28.738 0.041 0.000 1.297 57 Q HN 1.190 nan 8.270 nan 0.000 0.446 58 G N 0.060 108.914 108.800 0.090 0.000 3.042 58 G HA2 0.589 4.548 3.960 -0.001 0.000 0.278 58 G HA3 0.589 4.548 3.960 -0.001 0.000 0.278 58 G C -0.580 174.405 174.900 0.142 0.000 1.371 58 G CA -0.559 44.607 45.100 0.111 0.000 1.009 58 G HN 0.356 nan 8.290 nan 0.000 0.523 59 V N 0.209 120.213 119.914 0.150 0.000 3.237 59 V HA 0.126 4.245 4.120 -0.001 0.000 0.305 59 V C 0.944 177.211 176.094 0.288 0.000 1.096 59 V CA 0.245 62.647 62.300 0.170 0.000 1.130 59 V CB 0.633 32.545 31.823 0.147 0.000 1.048 59 V HN 0.914 nan 8.190 nan 0.000 0.484 60 N N 1.211 120.052 118.700 0.235 0.000 2.725 60 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 60 N C 0.760 176.325 175.510 0.091 0.000 1.031 60 N CA 1.058 54.259 53.050 0.253 0.000 0.720 60 N CB -1.194 37.574 38.487 0.469 0.000 0.930 60 N HN 1.572 nan 8.380 nan 0.000 0.543 61 G N -1.316 107.496 108.800 0.020 0.000 2.356 61 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.296 61 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.296 61 G C -0.145 174.574 174.900 -0.303 0.000 1.022 61 G CA 0.388 45.413 45.100 -0.124 0.000 0.961 61 G HN 0.439 nan 8.290 nan 0.000 0.510 62 F N 0.078 120.004 119.950 -0.041 0.000 2.492 62 F HA 0.662 5.189 4.527 -0.000 0.000 0.327 62 F C 0.525 176.263 175.800 -0.104 0.000 1.079 62 F CA -0.454 57.489 58.000 -0.096 0.000 0.967 62 F CB 1.823 40.775 39.000 -0.079 0.000 1.169 62 F HN 0.464 nan 8.300 nan 0.000 0.472 63 E N 1.552 121.777 120.200 0.042 0.000 2.412 63 E HA 0.873 5.222 4.350 -0.001 0.000 0.279 63 E C -2.005 174.514 176.600 -0.135 0.000 0.984 63 E CA -1.342 55.040 56.400 -0.030 0.000 0.788 63 E CB 2.134 31.810 29.700 -0.039 0.000 1.277 63 E HN 0.669 nan 8.360 nan 0.000 0.455 64 A N 1.217 123.941 122.820 -0.159 0.000 2.556 64 A HA 0.670 4.990 4.320 -0.001 0.000 0.294 64 A C -1.505 175.992 177.584 -0.144 0.000 1.091 64 A CA -0.698 51.157 52.037 -0.303 0.000 0.704 64 A CB 2.112 20.677 19.000 -0.725 0.000 1.300 64 A HN 0.701 nan 8.150 nan 0.000 0.406 65 E N 0.785 120.926 120.200 -0.097 0.000 2.218 65 E HA 0.506 4.856 4.350 -0.001 0.000 0.263 65 E C -1.755 174.959 176.600 0.191 0.000 0.879 65 E CA -0.524 55.904 56.400 0.046 0.000 0.762 65 E CB 1.098 30.796 29.700 -0.004 0.000 1.166 65 E HN 0.559 nan 8.360 nan 0.000 0.415 66 F N 3.915 123.900 119.950 0.058 0.000 2.427 66 F HA 0.369 4.896 4.527 -0.000 0.000 0.352 66 F C -0.446 175.295 175.800 -0.099 0.000 1.100 66 F CA -0.239 57.728 58.000 -0.054 0.000 1.191 66 F CB 1.531 40.047 39.000 -0.807 0.000 1.128 66 F HN 0.278 nan 8.300 nan 0.000 0.533 67 S N 6.441 121.650 115.700 -0.817 0.000 2.664 67 S HA 0.212 4.682 4.470 -0.001 0.000 0.262 67 S C 0.797 174.945 174.600 -0.754 0.000 1.229 67 S CA -0.739 57.050 58.200 -0.685 0.000 1.151 67 S CB 0.601 63.604 63.200 -0.328 0.000 1.054 67 S HN 0.943 nan 8.310 nan 0.000 0.483 68 K N 3.302 123.146 120.400 -0.927 0.000 2.044 68 K HA -0.145 4.174 4.320 -0.001 0.000 0.210 68 K C 2.077 178.569 176.600 -0.180 0.000 1.049 68 K CA 2.662 58.728 56.287 -0.367 0.000 0.927 68 K CB -0.434 32.013 32.500 -0.089 0.000 0.713 68 K HN 0.683 nan 8.250 nan 0.000 0.443 69 S N 0.455 116.049 115.700 -0.177 0.000 2.351 69 S HA -0.225 4.245 4.470 -0.001 0.000 0.220 69 S C 1.924 176.445 174.600 -0.130 0.000 1.035 69 S CA 1.658 59.787 58.200 -0.119 0.000 1.031 69 S CB -0.946 62.196 63.200 -0.097 0.000 0.928 69 S HN 0.505 nan 8.310 nan 0.000 0.433 70 N N 1.101 119.709 118.700 -0.153 0.000 2.550 70 N HA 0.045 4.784 4.740 -0.001 0.000 0.186 70 N C -0.214 175.194 175.510 -0.169 0.000 1.110 70 N CA 0.693 53.661 53.050 -0.136 0.000 0.912 70 N CB -0.503 37.908 38.487 -0.127 0.000 0.968 70 N HN 0.373 nan 8.380 nan 0.000 0.448 71 S N -0.784 114.780 115.700 -0.227 0.000 3.631 71 S HA -0.170 4.299 4.470 -0.001 0.000 0.366 71 S C -0.329 174.141 174.600 -0.217 0.000 0.993 71 S CA 0.716 58.655 58.200 -0.436 0.000 1.167 71 S CB -2.076 60.772 63.200 -0.588 0.000 0.909 71 S HN 0.712 nan 8.310 nan 0.000 0.478 72 S N -0.226 115.486 115.700 0.020 0.000 2.667 72 S HA 0.893 5.362 4.470 -0.001 0.000 0.292 72 S C -0.926 173.834 174.600 0.265 0.000 1.126 72 S CA -0.880 57.364 58.200 0.074 0.000 0.881 72 S CB 2.008 64.952 63.200 -0.426 0.000 1.132 72 S HN 0.546 nan 8.310 nan 0.000 0.492 73 F N 1.337 121.362 119.950 0.124 0.000 2.599 73 F HA 0.362 4.889 4.527 -0.001 0.000 0.367 73 F C -0.557 175.566 175.800 0.538 0.000 1.517 73 F CA -0.552 57.606 58.000 0.263 0.000 1.090 73 F CB -0.032 39.132 39.000 0.273 0.000 1.758 73 F HN 0.843 nan 8.300 nan 0.000 0.550 74 H N 1.741 120.966 119.070 0.257 0.000 2.848 74 H HA 0.289 4.845 4.556 -0.001 0.000 0.341 74 H C -0.274 174.986 175.328 -0.113 0.000 1.060 74 H CA -0.511 55.632 56.048 0.159 0.000 1.444 74 H CB 1.428 31.233 29.762 0.072 0.000 1.446 74 H HN 0.325 nan 8.280 nan 0.000 0.583 75 L N 3.007 124.094 121.223 -0.227 0.000 2.379 75 L HA 0.404 4.743 4.340 -0.001 0.000 0.269 75 L C -0.160 176.495 176.870 -0.359 0.000 1.084 75 L CA -0.186 54.253 54.840 -0.667 0.000 0.802 75 L CB 1.015 42.096 42.059 -1.629 0.000 1.175 75 L HN 0.667 nan 8.230 nan 0.000 0.448 76 R N 2.953 123.296 120.500 -0.263 0.000 2.668 76 R HA 0.529 4.869 4.340 -0.001 0.000 0.272 76 R C -1.776 174.375 176.300 -0.248 0.000 1.019 76 R CA -0.891 55.084 56.100 -0.209 0.000 0.894 76 R CB 1.548 31.754 30.300 -0.156 0.000 1.228 76 R HN 0.699 nan 8.270 nan 0.000 0.460 77 K N 1.873 122.073 120.400 -0.334 0.000 2.513 77 K HA 0.468 4.788 4.320 -0.001 0.000 0.251 77 K C -0.187 176.215 176.600 -0.329 0.000 0.939 77 K CA -0.203 55.788 56.287 -0.493 0.000 0.793 77 K CB 1.914 33.902 32.500 -0.852 0.000 1.241 77 K HN 0.647 nan 8.250 nan 0.000 0.431 78 A N 2.248 124.905 122.820 -0.272 0.000 1.969 78 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 78 A C 0.640 178.100 177.584 -0.206 0.000 1.169 78 A CA 1.372 53.292 52.037 -0.196 0.000 0.635 78 A CB -0.037 18.876 19.000 -0.146 0.000 0.810 78 A HN 0.459 nan 8.150 nan 0.000 0.445 79 S N -0.387 115.151 115.700 -0.270 0.000 2.737 79 S HA 0.468 4.937 4.470 -0.001 0.000 0.269 79 S C -0.575 173.710 174.600 -0.524 0.000 1.150 79 S CA -0.259 57.752 58.200 -0.316 0.000 1.077 79 S CB 0.705 63.763 63.200 -0.237 0.000 1.075 79 S HN 0.955 nan 8.310 nan 0.000 0.476 80 V N 3.442 123.090 119.914 -0.443 0.000 2.834 80 V HA 0.712 4.832 4.120 -0.001 0.000 0.301 80 V C -0.236 175.544 176.094 -0.524 0.000 1.066 80 V CA -0.150 61.897 62.300 -0.421 0.000 1.052 80 V CB 0.835 32.533 31.823 -0.208 0.000 1.021 80 V HN 0.875 nan 8.190 nan 0.000 0.480 81 H N 2.042 121.107 119.070 -0.007 0.000 2.864 81 H HA 0.552 5.108 4.556 -0.001 0.000 0.354 81 H C 0.853 176.205 175.328 0.040 0.000 1.208 81 H CA -0.722 55.331 56.048 0.009 0.000 1.191 81 H CB 1.781 31.546 29.762 0.006 0.000 1.889 81 H HN 0.563 nan 8.280 nan 0.000 0.574 82 R N 0.236 120.841 120.500 0.175 0.000 2.103 82 R HA -0.130 4.210 4.340 -0.001 0.000 0.242 82 R C 1.909 178.289 176.300 0.134 0.000 1.142 82 R CA 1.850 58.021 56.100 0.118 0.000 0.960 82 R CB -0.099 30.249 30.300 0.080 0.000 0.858 82 R HN 0.437 nan 8.270 nan 0.000 0.439 83 S N 1.028 116.811 115.700 0.139 0.000 2.402 83 S HA -0.149 4.321 4.470 -0.001 0.000 0.233 83 S C 1.052 175.795 174.600 0.239 0.000 1.030 83 S CA 1.465 59.735 58.200 0.117 0.000 1.003 83 S CB -0.228 63.021 63.200 0.082 0.000 0.813 83 S HN 0.351 nan 8.310 nan 0.000 0.477 84 D N 1.441 122.023 120.400 0.304 0.000 2.371 84 D HA 0.074 4.713 4.640 -0.001 0.000 0.221 84 D C 0.191 176.766 176.300 0.459 0.000 0.986 84 D CA 0.298 54.575 54.000 0.462 0.000 0.899 84 D CB -0.194 40.822 40.800 0.359 0.000 0.902 84 D HN 0.182 nan 8.370 nan 0.000 0.530 85 S N 0.415 116.302 115.700 0.312 0.000 2.481 85 S HA 0.426 4.896 4.470 -0.001 0.000 0.282 85 S C 0.309 175.069 174.600 0.265 0.000 1.243 85 S CA -0.184 58.167 58.200 0.252 0.000 1.078 85 S CB 0.647 63.943 63.200 0.162 0.000 0.916 85 S HN 0.369 nan 8.310 nan 0.000 0.495 86 A N 3.661 126.605 122.820 0.206 0.000 2.526 86 A HA 0.641 4.961 4.320 -0.001 0.000 0.306 86 A C -1.571 175.957 177.584 -0.094 0.000 1.088 86 A CA -0.669 51.358 52.037 -0.017 0.000 0.600 86 A CB 0.610 19.407 19.000 -0.339 0.000 1.423 86 A HN 0.509 nan 8.150 nan 0.000 0.582 87 V N 0.648 120.382 119.914 -0.300 0.000 2.435 87 V HA 0.552 4.671 4.120 -0.001 0.000 0.290 87 V C -1.416 174.338 176.094 -0.566 0.000 1.030 87 V CA -0.232 61.882 62.300 -0.309 0.000 0.881 87 V CB 0.948 32.598 31.823 -0.289 0.000 0.983 87 V HN 0.638 nan 8.190 nan 0.000 0.445 88 Y N 4.131 124.238 120.300 -0.321 0.000 2.331 88 Y HA 0.651 5.201 4.550 -0.000 0.000 0.338 88 Y C -0.362 175.462 175.900 -0.127 0.000 0.992 88 Y CA -0.730 57.299 58.100 -0.118 0.000 1.121 88 Y CB 1.484 39.950 38.460 0.010 0.000 1.184 88 Y HN 0.493 nan 8.280 nan 0.000 0.469 89 F N 2.045 122.276 119.950 0.468 0.000 2.458 89 F HA 0.474 5.001 4.527 -0.001 0.000 0.336 89 F C -0.003 175.905 175.800 0.180 0.000 1.114 89 F CA -1.045 57.173 58.000 0.364 0.000 0.987 89 F CB 1.163 40.401 39.000 0.397 0.000 1.130 89 F HN 0.424 nan 8.300 nan 0.000 0.458 90 c N 3.551 122.105 118.600 -0.078 0.000 2.341 90 c HA 0.938 5.508 4.570 -0.001 0.000 0.338 90 c C -0.303 173.686 174.090 -0.168 0.000 1.257 90 c CA -0.182 55.721 56.329 -0.710 0.000 1.883 90 c CB -0.680 41.302 42.510 -0.880 0.000 2.334 90 c HN 0.937 nan 8.230 nan 0.000 0.524 91 A N 4.672 127.408 122.820 -0.140 0.000 2.488 91 A HA 0.711 5.031 4.320 -0.001 0.000 0.298 91 A C -1.310 176.263 177.584 -0.019 0.000 1.044 91 A CA -0.404 51.537 52.037 -0.161 0.000 0.693 91 A CB 1.506 20.202 19.000 -0.507 0.000 1.272 91 A HN 1.347 nan 8.150 nan 0.000 0.402 92 V N 1.869 121.715 119.914 -0.113 0.000 2.555 92 V HA 0.656 4.776 4.120 -0.001 0.000 0.302 92 V C 0.685 176.688 176.094 -0.153 0.000 1.038 92 V CA -0.124 62.100 62.300 -0.127 0.000 0.887 92 V CB 1.855 33.502 31.823 -0.294 0.000 0.991 92 V HN 1.177 nan 8.190 nan 0.000 0.434 100 P HA 0.242 nan 4.420 nan 0.000 0.266 100 P C -2.622 174.724 177.300 0.076 0.000 1.215 100 P CA -0.481 62.715 63.100 0.159 0.000 0.763 100 P CB 0.002 31.765 31.700 0.105 0.000 0.806 101 P HA 0.082 nan 4.420 nan 0.000 0.269 101 P C -1.526 175.763 177.300 -0.019 0.000 1.215 101 P CA -0.943 62.155 63.100 -0.005 0.000 0.780 101 P CB -0.569 31.102 31.700 -0.048 0.000 0.898 102 P HA 0.148 nan 4.420 nan 0.000 0.249 102 P C -0.605 176.652 177.300 -0.072 0.000 1.544 102 P CA 0.357 63.415 63.100 -0.071 0.000 0.932 102 P CB 0.206 31.864 31.700 -0.071 0.000 1.524 103 L N 0.248 121.439 121.223 -0.053 0.000 2.357 103 L HA 0.423 4.762 4.340 -0.001 0.000 0.273 103 L C 0.496 177.304 176.870 -0.103 0.000 1.080 103 L CA -0.920 53.883 54.840 -0.062 0.000 0.803 103 L CB 1.388 43.431 42.059 -0.027 0.000 1.174 103 L HN -0.051 nan 8.230 nan 0.000 0.443 104 L N 1.638 122.772 121.223 -0.148 0.000 2.341 104 L HA 0.441 4.781 4.340 -0.001 0.000 0.278 104 L C -0.535 176.191 176.870 -0.240 0.000 1.005 104 L CA -0.215 54.462 54.840 -0.272 0.000 0.818 104 L CB 2.161 43.954 42.059 -0.443 0.000 1.259 104 L HN 0.580 nan 8.230 nan 0.000 0.418 105 T N 4.046 118.446 114.554 -0.257 0.000 2.756 105 T HA 0.453 4.803 4.350 -0.001 0.000 0.290 105 T C -0.351 174.214 174.700 -0.224 0.000 0.985 105 T CA -0.180 61.835 62.100 -0.143 0.000 0.955 105 T CB 0.313 69.146 68.868 -0.058 0.000 0.930 105 T HN 0.121 nan 8.240 nan 0.000 0.451 106 F N 1.360 121.245 119.950 -0.109 0.000 2.370 106 F HA 0.601 5.127 4.527 -0.001 0.000 0.319 106 F C 1.409 177.211 175.800 0.002 0.000 1.129 106 F CA -0.261 57.679 58.000 -0.100 0.000 1.109 106 F CB 0.739 39.571 39.000 -0.280 0.000 1.262 106 F HN 0.599 nan 8.300 nan 0.000 0.534 107 G N -0.428 108.572 108.800 0.333 0.000 2.535 107 G HA2 0.344 4.304 3.960 -0.001 0.000 0.303 107 G HA3 0.344 4.304 3.960 -0.001 0.000 0.303 107 G C 0.432 175.565 174.900 0.388 0.000 1.237 107 G CA -0.215 45.055 45.100 0.284 0.000 0.986 107 G HN 0.674 nan 8.290 nan 0.000 0.494 108 S N -1.184 114.685 115.700 0.281 0.000 2.481 108 S HA 0.340 4.810 4.470 -0.001 0.000 0.231 108 S C 1.361 176.168 174.600 0.345 0.000 0.996 108 S CA 0.618 58.979 58.200 0.269 0.000 0.942 108 S CB -0.668 62.627 63.200 0.158 0.000 0.768 108 S HN 2.335 nan 8.310 nan 0.000 0.520 109 G N -0.370 108.592 108.800 0.269 0.000 2.730 109 G HA2 0.049 4.009 3.960 -0.001 0.000 0.686 109 G HA3 0.049 4.009 3.960 -0.001 0.000 0.686 109 G C -0.669 174.154 174.900 -0.127 0.000 1.343 109 G CA -0.516 44.419 45.100 -0.274 0.000 0.826 109 G HN 0.537 nan 8.290 nan 0.000 0.582 110 T N 1.004 115.452 114.554 -0.175 0.000 2.928 110 T HA 0.520 4.870 4.350 -0.001 0.000 0.296 110 T C -0.038 174.656 174.700 -0.009 0.000 1.000 110 T CA -0.625 61.465 62.100 -0.015 0.000 0.989 110 T CB 1.764 70.683 68.868 0.084 0.000 1.005 110 T HN 0.732 nan 8.240 nan 0.000 0.442 111 K N 2.986 123.390 120.400 0.006 0.000 2.248 111 K HA 0.580 4.899 4.320 -0.001 0.000 0.281 111 K C -0.910 175.732 176.600 0.071 0.000 1.054 111 K CA -0.482 55.823 56.287 0.030 0.000 0.903 111 K CB 0.587 33.098 32.500 0.018 0.000 1.077 111 K HN 0.326 nan 8.250 nan 0.000 0.474 112 V N 6.835 126.829 119.914 0.133 0.000 2.370 112 V HA 0.386 4.505 4.120 -0.001 0.000 0.283 112 V C -0.202 175.956 176.094 0.107 0.000 1.023 112 V CA -0.738 61.631 62.300 0.116 0.000 0.857 112 V CB 1.250 33.161 31.823 0.147 0.000 0.985 112 V HN 0.672 nan 8.190 nan 0.000 0.443 113 I N 5.401 126.009 120.570 0.062 0.000 2.389 113 I HA 0.510 4.680 4.170 -0.001 0.000 0.288 113 I C -0.451 175.691 176.117 0.042 0.000 0.999 113 I CA -0.773 60.561 61.300 0.057 0.000 1.129 113 I CB 1.924 39.948 38.000 0.040 0.000 1.288 113 I HN 0.361 nan 8.210 nan 0.000 0.444 114 V N 7.538 127.483 119.914 0.052 0.000 2.513 114 V HA 0.539 4.659 4.120 -0.001 0.000 0.299 114 V C -0.026 176.088 176.094 0.033 0.000 1.035 114 V CA -0.464 61.857 62.300 0.035 0.000 0.889 114 V CB 1.823 33.673 31.823 0.045 0.000 0.988 114 V HN 0.567 nan 8.190 nan 0.000 0.440 115 L N 0.000 121.235 121.223 0.020 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 115 L CA 0.000 54.851 54.840 0.019 0.000 0.813 115 L CB 0.000 42.065 42.059 0.010 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502