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_D 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 0.000 174.692 174.600 0.153 0.000 1.055 2 S CA 0.000 58.286 58.200 0.143 0.000 1.107 2 S CB 0.000 63.279 63.200 0.131 0.000 0.593 3 V N 1.526 121.510 119.914 0.117 0.000 2.876 3 V HA 0.973 5.094 4.120 0.001 0.000 0.312 3 V C -0.503 175.662 176.094 0.118 0.000 1.085 3 V CA -0.526 61.852 62.300 0.129 0.000 0.945 3 V CB 1.856 33.721 31.823 0.071 0.000 1.017 3 V HN 0.736 nan 8.190 nan 0.000 0.428 4 T N 3.459 118.092 114.554 0.131 0.000 2.879 4 T HA 0.498 4.848 4.350 0.001 0.000 0.290 4 T C -0.826 173.953 174.700 0.131 0.000 0.993 4 T CA -0.355 61.816 62.100 0.118 0.000 0.975 4 T CB 1.497 70.426 68.868 0.103 0.000 0.981 4 T HN 0.853 nan 8.240 nan 0.000 0.439 5 Q N 3.592 123.464 119.800 0.121 0.000 2.425 5 Q HA 0.246 4.586 4.340 0.001 0.000 0.254 5 Q C -1.515 174.544 176.000 0.099 0.000 1.032 5 Q CA -2.097 53.786 55.803 0.133 0.000 0.798 5 Q CB 1.770 30.591 28.738 0.138 0.000 1.210 5 Q HN 0.415 nan 8.270 nan 0.000 0.491 6 P HA -0.157 nan 4.420 nan 0.000 0.219 6 P C -0.448 176.878 177.300 0.043 0.000 1.146 6 P CA 1.119 64.254 63.100 0.058 0.000 0.808 6 P CB 0.482 32.210 31.700 0.047 0.000 0.779 7 D N -0.450 119.975 120.400 0.043 0.000 2.303 7 D HA 0.331 4.971 4.640 0.001 0.000 0.236 7 D C 0.910 177.230 176.300 0.032 0.000 1.068 7 D CA -0.313 53.704 54.000 0.028 0.000 0.830 7 D CB 2.205 43.012 40.800 0.012 0.000 1.109 7 D HN -0.055 nan 8.370 nan 0.000 0.496 8 A N 3.722 126.558 122.820 0.026 0.000 1.897 8 A HA -0.055 4.266 4.320 0.001 0.000 0.215 8 A C 1.128 178.721 177.584 0.015 0.000 1.181 8 A CA 1.051 53.102 52.037 0.023 0.000 0.620 8 A CB 0.284 19.298 19.000 0.024 0.000 0.821 8 A HN 0.439 nan 8.150 nan 0.000 0.443 9 R N -1.623 118.885 120.500 0.014 0.000 2.750 9 R HA 0.629 4.969 4.340 0.001 0.000 0.281 9 R C -2.028 174.276 176.300 0.007 0.000 0.972 9 R CA -0.410 55.698 56.100 0.013 0.000 0.912 9 R CB 2.490 32.798 30.300 0.014 0.000 1.187 9 R HN 0.103 nan 8.270 nan 0.000 0.464 10 V N 1.389 121.306 119.914 0.006 0.000 2.808 10 V HA 0.407 4.528 4.120 0.001 0.000 0.308 10 V C -0.803 175.289 176.094 -0.004 0.000 1.099 10 V CA -0.642 61.653 62.300 -0.008 0.000 0.920 10 V CB 2.587 34.394 31.823 -0.028 0.000 1.014 10 V HN 0.780 nan 8.190 nan 0.000 0.425 11 T N 3.967 118.515 114.554 -0.010 0.000 2.824 11 T HA 0.749 5.099 4.350 0.001 0.000 0.282 11 T C -0.679 174.010 174.700 -0.017 0.000 0.993 11 T CA -0.484 61.613 62.100 -0.005 0.000 0.967 11 T CB 1.624 70.492 68.868 0.001 0.000 0.960 11 T HN 0.781 nan 8.240 nan 0.000 0.441 12 V N 0.362 120.265 119.914 -0.017 0.000 3.007 12 V HA 0.764 4.885 4.120 0.001 0.000 0.311 12 V C -0.122 175.959 176.094 -0.021 0.000 1.120 12 V CA -1.070 61.212 62.300 -0.030 0.000 0.980 12 V CB 2.087 33.878 31.823 -0.053 0.000 1.033 12 V HN 0.752 nan 8.190 nan 0.000 0.429 13 S N 1.868 117.553 115.700 -0.025 0.000 2.499 13 S HA 0.254 4.725 4.470 0.001 0.000 0.275 13 S C 0.098 174.685 174.600 -0.022 0.000 1.257 13 S CA -0.142 58.048 58.200 -0.017 0.000 1.050 13 S CB 0.506 63.696 63.200 -0.017 0.000 0.937 13 S HN 1.001 nan 8.310 nan 0.000 0.490 14 E N 1.596 121.795 120.200 -0.003 0.000 2.568 14 E HA 0.150 4.500 4.350 0.001 0.000 0.262 14 E C 1.313 177.908 176.600 -0.007 0.000 0.961 14 E CA 0.996 57.400 56.400 0.007 0.000 0.945 14 E CB -0.083 29.646 29.700 0.048 0.000 0.924 14 E HN 0.891 nan 8.360 nan 0.000 0.467 15 G N 2.312 111.084 108.800 -0.045 0.000 2.284 15 G HA2 -0.312 3.649 3.960 0.001 0.000 0.230 15 G HA3 -0.312 3.649 3.960 0.001 0.000 0.230 15 G C 0.378 175.223 174.900 -0.091 0.000 1.021 15 G CA 0.160 45.230 45.100 -0.050 0.000 0.619 15 G HN 0.945 nan 8.290 nan 0.000 0.510 16 A N 0.292 123.058 122.820 -0.089 0.000 2.280 16 A HA 0.786 5.107 4.320 0.001 0.000 0.268 16 A C 0.880 178.387 177.584 -0.129 0.000 1.111 16 A CA 0.983 52.965 52.037 -0.091 0.000 0.814 16 A CB 0.421 19.379 19.000 -0.070 0.000 1.093 16 A HN 1.068 nan 8.150 nan 0.000 0.498 17 S N -1.066 114.565 115.700 -0.117 0.000 2.610 17 S HA 0.522 4.993 4.470 0.001 0.000 0.273 17 S C -0.534 173.982 174.600 -0.141 0.000 1.274 17 S CA -0.267 57.849 58.200 -0.139 0.000 1.023 17 S CB 0.966 64.097 63.200 -0.115 0.000 0.962 17 S HN 0.708 nan 8.310 nan 0.000 0.523 18 L N 2.120 123.241 121.223 -0.171 0.000 2.381 18 L HA 0.579 4.919 4.340 0.001 0.000 0.268 18 L C -0.945 175.816 176.870 -0.182 0.000 0.997 18 L CA -0.120 54.617 54.840 -0.171 0.000 0.818 18 L CB 1.799 43.741 42.059 -0.195 0.000 1.310 18 L HN 0.659 nan 8.230 nan 0.000 0.416 19 Q N 4.972 124.668 119.800 -0.174 0.000 2.269 19 Q HA 0.473 4.813 4.340 0.001 0.000 0.263 19 Q C -2.155 173.727 176.000 -0.197 0.000 0.983 19 Q CA -0.510 55.183 55.803 -0.183 0.000 0.777 19 Q CB 1.737 30.392 28.738 -0.139 0.000 1.273 19 Q HN 0.780 nan 8.270 nan 0.000 0.440 20 L N 3.957 125.030 121.223 -0.251 0.000 2.305 20 L HA 0.585 4.925 4.340 0.001 0.000 0.284 20 L C 0.129 176.968 176.870 -0.051 0.000 1.013 20 L CA -0.676 54.063 54.840 -0.169 0.000 0.819 20 L CB 1.507 43.413 42.059 -0.256 0.000 1.227 20 L HN 0.431 nan 8.230 nan 0.000 0.417 21 R N 1.631 122.093 120.500 -0.064 0.000 2.490 21 R HA 0.496 4.837 4.340 0.001 0.000 0.278 21 R C -0.798 175.687 176.300 0.308 0.000 1.069 21 R CA -0.343 55.657 56.100 -0.168 0.000 1.080 21 R CB 1.638 31.699 30.300 -0.398 0.000 1.030 21 R HN 0.579 nan 8.270 nan 0.000 0.491 22 c N 2.854 121.819 118.600 0.609 0.000 2.607 22 c HA 0.405 4.976 4.570 0.001 0.000 0.350 22 c C -1.326 173.038 174.090 0.455 0.000 1.101 22 c CA -0.846 55.778 56.329 0.490 0.000 1.282 22 c CB 0.954 43.745 42.510 0.468 0.000 1.825 22 c HN 0.683 nan 8.230 nan 0.000 0.460 23 K N 4.228 124.808 120.400 0.301 0.000 2.259 23 K HA 0.556 4.876 4.320 0.001 0.000 0.249 23 K C -1.177 175.562 176.600 0.232 0.000 0.942 23 K CA -0.277 56.142 56.287 0.219 0.000 0.816 23 K CB 1.991 34.569 32.500 0.130 0.000 1.155 23 K HN 0.821 nan 8.250 nan 0.000 0.428 24 Y N -1.937 118.427 120.300 0.107 0.000 2.462 24 Y HA 0.549 5.099 4.550 0.001 0.000 0.346 24 Y C -0.591 175.373 175.900 0.107 0.000 0.976 24 Y CA -1.062 57.098 58.100 0.100 0.000 1.044 24 Y CB 1.787 40.303 38.460 0.092 0.000 1.230 24 Y HN 0.438 nan 8.280 nan 0.000 0.455 25 S N 3.894 119.708 115.700 0.190 0.000 2.669 25 S HA 0.602 5.073 4.470 0.001 0.000 0.315 25 S C -1.709 173.082 174.600 0.319 0.000 1.106 25 S CA -0.577 57.695 58.200 0.121 0.000 1.107 25 S CB 0.458 63.701 63.200 0.072 0.000 0.990 25 S HN 0.877 nan 8.310 nan 0.000 0.471 26 Y N 1.860 122.284 120.300 0.206 0.000 2.313 26 Y HA 0.391 4.941 4.550 0.001 0.000 0.320 26 Y C 0.608 176.598 175.900 0.150 0.000 1.171 26 Y CA -0.544 57.663 58.100 0.179 0.000 1.093 26 Y CB 1.330 39.916 38.460 0.210 0.000 1.224 26 Y HN 0.572 nan 8.280 nan 0.000 0.421 27 S N 3.360 118.903 115.700 -0.262 0.000 2.348 27 S HA -0.032 4.439 4.470 0.001 0.000 0.221 27 S C 1.215 175.707 174.600 -0.179 0.000 1.033 27 S CA 1.203 59.294 58.200 -0.183 0.000 1.010 27 S CB -0.382 62.702 63.200 -0.194 0.000 0.891 27 S HN 0.794 nan 8.310 nan 0.000 0.442 28 A N 1.557 124.112 122.820 -0.441 0.000 2.307 28 A HA 0.320 4.640 4.320 0.001 0.000 0.271 28 A C 0.579 178.227 177.584 0.105 0.000 1.188 28 A CA -0.052 51.892 52.037 -0.155 0.000 0.810 28 A CB -0.501 18.409 19.000 -0.151 0.000 1.123 28 A HN 0.288 nan 8.150 nan 0.000 0.509 29 T N 3.084 117.671 114.554 0.056 0.000 2.793 29 T HA 0.328 4.678 4.350 0.001 0.000 0.289 29 T C -2.222 172.288 174.700 -0.316 0.000 0.956 29 T CA 0.031 62.041 62.100 -0.151 0.000 1.177 29 T CB -0.170 68.534 68.868 -0.274 0.000 0.897 29 T HN 0.484 nan 8.240 nan 0.000 0.533 30 P HA 0.234 nan 4.420 nan 0.000 0.282 30 P C -1.323 175.452 177.300 -0.874 0.000 1.262 30 P CA -0.445 62.326 63.100 -0.548 0.000 0.773 30 P CB 0.394 31.772 31.700 -0.537 0.000 0.879 31 Y N 3.100 123.155 120.300 -0.408 0.000 2.555 31 Y HA 0.360 4.910 4.550 0.001 0.000 0.326 31 Y C 0.469 176.021 175.900 -0.580 0.000 0.984 31 Y CA -0.816 57.027 58.100 -0.428 0.000 1.298 31 Y CB 1.159 39.500 38.460 -0.199 0.000 1.094 31 Y HN 0.106 nan 8.280 nan 0.000 0.500 32 L N 4.098 124.870 121.223 -0.752 0.000 2.343 32 L HA 0.631 4.972 4.340 0.001 0.000 0.275 32 L C -0.887 175.512 176.870 -0.785 0.000 1.056 32 L CA -0.636 53.740 54.840 -0.774 0.000 0.804 32 L CB 0.927 42.228 42.059 -1.263 0.000 1.203 32 L HN 0.375 nan 8.230 nan 0.000 0.440 33 F N -0.505 119.445 119.950 -0.001 0.000 2.629 33 F HA 0.512 5.039 4.527 0.000 0.000 0.316 33 F C -1.024 174.915 175.800 0.231 0.000 1.081 33 F CA -1.027 57.097 58.000 0.206 0.000 0.954 33 F CB 1.439 40.532 39.000 0.156 0.000 1.337 33 F HN 0.271 nan 8.300 nan 0.000 0.474 34 W N 1.042 122.598 121.300 0.426 0.000 2.715 34 W HA 0.618 5.279 4.660 0.002 0.000 0.331 34 W C -1.642 174.967 176.519 0.149 0.000 1.031 34 W CA -0.489 57.040 57.345 0.306 0.000 1.237 34 W CB 1.503 31.044 29.460 0.135 0.000 1.378 34 W HN 0.264 nan 8.180 nan 0.000 0.454 35 Y N 2.373 122.970 120.300 0.496 0.000 2.468 35 Y HA 0.650 5.201 4.550 0.001 0.000 0.342 35 Y C -0.177 175.851 175.900 0.213 0.000 1.021 35 Y CA -1.197 57.103 58.100 0.333 0.000 1.079 35 Y CB 1.864 40.545 38.460 0.368 0.000 1.226 35 Y HN 0.092 nan 8.280 nan 0.000 0.460 36 V N 3.612 123.570 119.914 0.074 0.000 2.628 36 V HA 0.512 4.633 4.120 0.001 0.000 0.306 36 V C -1.213 174.663 176.094 -0.364 0.000 1.045 36 V CA -0.490 61.552 62.300 -0.431 0.000 0.905 36 V CB 1.796 33.167 31.823 -0.754 0.000 0.997 36 V HN 0.877 nan 8.190 nan 0.000 0.436 37 Q N 4.961 124.489 119.800 -0.452 0.000 2.394 37 Q HA 0.429 4.769 4.340 0.001 0.000 0.261 37 Q C -1.950 173.852 176.000 -0.329 0.000 1.023 37 Q CA -0.598 55.057 55.803 -0.247 0.000 0.720 37 Q CB 1.247 30.013 28.738 0.047 0.000 1.241 37 Q HN 0.797 nan 8.270 nan 0.000 0.483 38 Y N 3.469 123.750 120.300 -0.032 0.000 2.309 38 Y HA 0.287 4.838 4.550 0.001 0.000 0.327 38 Y C -1.841 174.059 175.900 -0.001 0.000 1.172 38 Y CA -2.131 55.957 58.100 -0.020 0.000 1.280 38 Y CB 0.215 38.673 38.460 -0.004 0.000 1.234 38 Y HN 0.584 nan 8.280 nan 0.000 0.512 39 P HA -0.124 nan 4.420 nan 0.000 0.262 39 P C -0.352 176.993 177.300 0.075 0.000 1.151 39 P CA 0.944 64.098 63.100 0.090 0.000 0.757 39 P CB 0.247 31.997 31.700 0.084 0.000 0.754 40 R N -0.316 120.212 120.500 0.047 0.000 3.641 40 R HA -0.232 4.108 4.340 0.001 0.000 0.286 40 R C 0.073 176.395 176.300 0.036 0.000 1.153 40 R CA 0.799 56.919 56.100 0.033 0.000 0.775 40 R CB -1.838 28.479 30.300 0.029 0.000 1.215 40 R HN 0.643 nan 8.270 nan 0.000 0.474 41 Q N -1.449 118.377 119.800 0.043 0.000 2.544 41 Q HA 0.568 4.908 4.340 0.001 0.000 0.291 41 Q C 0.232 176.240 176.000 0.014 0.000 1.068 41 Q CA -0.425 55.406 55.803 0.046 0.000 0.785 41 Q CB 2.251 31.050 28.738 0.101 0.000 1.481 41 Q HN 0.219 nan 8.270 nan 0.000 0.430 42 G N 0.828 109.633 108.800 0.009 0.000 2.562 42 G HA2 0.474 4.435 3.960 0.001 0.000 0.275 42 G HA3 0.474 4.435 3.960 0.001 0.000 0.275 42 G C -2.567 172.328 174.900 -0.009 0.000 1.196 42 G CA -0.947 44.134 45.100 -0.031 0.000 0.908 42 G HN 0.253 nan 8.290 nan 0.000 0.524 43 P HA 0.221 nan 4.420 nan 0.000 0.271 43 P C -0.681 176.762 177.300 0.238 0.000 1.216 43 P CA 0.105 63.232 63.100 0.045 0.000 0.776 43 P CB 0.847 32.444 31.700 -0.173 0.000 0.881 44 Q N 1.290 121.257 119.800 0.279 0.000 2.353 44 Q HA 0.474 4.814 4.340 0.001 0.000 0.268 44 Q C -0.835 175.239 176.000 0.123 0.000 1.045 44 Q CA -1.074 54.866 55.803 0.228 0.000 0.811 44 Q CB 1.725 30.553 28.738 0.150 0.000 1.305 44 Q HN 0.296 nan 8.270 nan 0.000 0.447 45 L N 2.577 123.752 121.223 -0.080 0.000 2.455 45 L HA -0.002 4.339 4.340 0.001 0.000 0.272 45 L C -0.347 176.437 176.870 -0.145 0.000 1.174 45 L CA 0.574 55.157 54.840 -0.429 0.000 0.869 45 L CB 0.395 42.269 42.059 -0.310 0.000 1.130 45 L HN 0.775 nan 8.230 nan 0.000 0.474 46 L N 5.101 126.253 121.223 -0.119 0.000 2.356 46 L HA 0.424 4.765 4.340 0.001 0.000 0.193 46 L C -0.266 176.630 176.870 0.043 0.000 1.087 46 L CA 0.893 55.724 54.840 -0.015 0.000 0.817 46 L CB 0.041 42.070 42.059 -0.050 0.000 1.035 46 L HN 0.704 nan 8.230 nan 0.000 0.482 47 L N -3.207 118.074 121.223 0.096 0.000 2.838 47 L HA 0.578 4.918 4.340 0.001 0.000 0.266 47 L C -1.156 175.835 176.870 0.202 0.000 1.040 47 L CA -1.079 53.840 54.840 0.132 0.000 0.906 47 L CB 1.424 43.573 42.059 0.150 0.000 1.501 47 L HN 0.093 nan 8.230 nan 0.000 0.407 48 K N -0.350 120.111 120.400 0.100 0.000 2.536 48 K HA 0.695 5.015 4.320 0.001 0.000 0.269 48 K C -2.133 174.360 176.600 -0.178 0.000 0.965 48 K CA -0.809 55.409 56.287 -0.115 0.000 0.860 48 K CB 2.543 34.823 32.500 -0.368 0.000 1.423 48 K HN 0.757 nan 8.250 nan 0.000 0.438 49 Y N 1.892 121.893 120.300 -0.499 0.000 2.346 49 Y HA 0.363 4.913 4.550 0.001 0.000 0.332 49 Y C -1.026 174.625 175.900 -0.415 0.000 0.985 49 Y CA -0.550 57.299 58.100 -0.419 0.000 1.112 49 Y CB 1.117 39.391 38.460 -0.310 0.000 1.170 49 Y HN 0.686 nan 8.280 nan 0.000 0.447 50 Y N 2.328 121.891 120.300 -1.228 0.000 2.439 50 Y HA 0.378 4.928 4.550 0.001 0.000 0.281 50 Y C 0.878 176.053 175.900 -1.208 0.000 1.145 50 Y CA 0.386 57.950 58.100 -0.893 0.000 1.252 50 Y CB -0.151 38.097 38.460 -0.354 0.000 1.271 50 Y HN 0.572 nan 8.280 nan 0.000 0.516 51 S N -1.915 113.362 115.700 -0.706 0.000 2.672 51 S HA 0.682 5.152 4.470 0.001 0.000 0.271 51 S C 0.184 174.791 174.600 0.010 0.000 1.171 51 S CA -0.404 57.618 58.200 -0.297 0.000 0.817 51 S CB 1.768 64.906 63.200 -0.103 0.000 1.150 51 S HN 1.043 nan 8.310 nan 0.000 0.478 52 G N 1.084 109.970 108.800 0.144 0.000 2.498 52 G HA2 -0.101 3.859 3.960 0.001 0.000 0.245 52 G HA3 -0.101 3.859 3.960 0.001 0.000 0.245 52 G C -0.606 174.432 174.900 0.230 0.000 1.204 52 G CA 0.233 45.425 45.100 0.153 0.000 0.933 52 G HN 1.191 nan 8.290 nan 0.000 0.574 53 D N 2.660 123.167 120.400 0.178 0.000 2.581 53 D HA 0.179 4.819 4.640 0.001 0.000 0.238 53 D C 0.006 176.445 176.300 0.232 0.000 1.145 53 D CA -0.391 53.708 54.000 0.165 0.000 0.866 53 D CB 1.107 41.980 40.800 0.122 0.000 1.151 53 D HN 0.189 nan 8.370 nan 0.000 0.500 54 P HA -0.059 nan 4.420 nan 0.000 0.237 54 P C 0.034 177.387 177.300 0.089 0.000 1.178 54 P CA 0.193 63.345 63.100 0.086 0.000 0.766 54 P CB 0.453 32.204 31.700 0.085 0.000 0.876 55 V N 2.499 122.480 119.914 0.111 0.000 2.334 55 V HA 0.198 4.319 4.120 0.001 0.000 0.281 55 V C 0.472 176.640 176.094 0.122 0.000 1.016 55 V CA -0.923 61.434 62.300 0.095 0.000 0.832 55 V CB 1.716 33.570 31.823 0.052 0.000 0.999 55 V HN -0.092 nan 8.190 nan 0.000 0.439 56 V N 2.754 122.759 119.914 0.152 0.000 2.612 56 V HA 0.691 4.811 4.120 0.001 0.000 0.301 56 V C -0.406 175.742 176.094 0.089 0.000 1.046 56 V CA -0.647 61.742 62.300 0.149 0.000 0.946 56 V CB 1.823 33.789 31.823 0.239 0.000 1.003 56 V HN 0.686 nan 8.190 nan 0.000 0.459 57 Q N 2.032 121.876 119.800 0.073 0.000 2.235 57 Q HA 0.770 5.111 4.340 0.001 0.000 0.256 57 Q C 0.160 176.205 176.000 0.075 0.000 0.951 57 Q CA 0.190 56.029 55.803 0.061 0.000 0.890 57 Q CB 2.031 30.797 28.738 0.046 0.000 1.279 57 Q HN 1.180 nan 8.270 nan 0.000 0.444 58 G N -0.119 108.741 108.800 0.099 0.000 3.105 58 G HA2 0.592 4.552 3.960 0.001 0.000 0.277 58 G HA3 0.592 4.552 3.960 0.001 0.000 0.277 58 G C -0.680 174.306 174.900 0.144 0.000 1.375 58 G CA -0.545 44.628 45.100 0.121 0.000 0.962 58 G HN 0.355 nan 8.290 nan 0.000 0.541 59 V N 0.182 120.193 119.914 0.161 0.000 3.185 59 V HA 0.179 4.299 4.120 0.001 0.000 0.305 59 V C 0.871 177.131 176.094 0.278 0.000 1.090 59 V CA 0.091 62.494 62.300 0.172 0.000 1.107 59 V CB 0.796 32.711 31.823 0.153 0.000 1.061 59 V HN 0.888 nan 8.190 nan 0.000 0.480 60 N N 1.304 120.133 118.700 0.216 0.000 2.727 60 N HA -0.162 4.578 4.740 0.001 0.000 0.249 60 N C 0.794 176.322 175.510 0.030 0.000 1.048 60 N CA 1.094 54.270 53.050 0.210 0.000 0.714 60 N CB -1.192 37.540 38.487 0.408 0.000 0.959 60 N HN 1.560 nan 8.380 nan 0.000 0.544 61 G N -1.503 107.291 108.800 -0.009 0.000 2.341 61 G HA2 -0.324 3.637 3.960 0.001 0.000 0.292 61 G HA3 -0.324 3.637 3.960 0.001 0.000 0.292 61 G C -0.102 174.620 174.900 -0.296 0.000 1.021 61 G CA 0.405 45.422 45.100 -0.139 0.000 0.905 61 G HN 0.437 nan 8.290 nan 0.000 0.508 62 F N 0.148 120.078 119.950 -0.034 0.000 2.458 62 F HA 0.668 5.195 4.527 0.001 0.000 0.330 62 F C 0.573 176.319 175.800 -0.090 0.000 1.082 62 F CA -0.456 57.493 58.000 -0.085 0.000 0.995 62 F CB 1.768 40.729 39.000 -0.065 0.000 1.170 62 F HN 0.468 nan 8.300 nan 0.000 0.478 63 E N 1.323 121.564 120.200 0.068 0.000 2.412 63 E HA 0.863 5.214 4.350 0.001 0.000 0.279 63 E C -2.010 174.520 176.600 -0.117 0.000 0.984 63 E CA -1.356 55.037 56.400 -0.011 0.000 0.788 63 E CB 2.064 31.750 29.700 -0.024 0.000 1.277 63 E HN 0.671 nan 8.360 nan 0.000 0.455 64 A N 1.139 123.876 122.820 -0.139 0.000 2.556 64 A HA 0.673 4.994 4.320 0.001 0.000 0.294 64 A C -1.505 176.000 177.584 -0.132 0.000 1.091 64 A CA -0.686 51.180 52.037 -0.284 0.000 0.704 64 A CB 2.086 20.684 19.000 -0.669 0.000 1.300 64 A HN 0.706 nan 8.150 nan 0.000 0.406 65 E N 0.816 120.956 120.200 -0.099 0.000 2.218 65 E HA 0.522 4.872 4.350 0.001 0.000 0.263 65 E C -1.763 174.940 176.600 0.172 0.000 0.879 65 E CA -0.521 55.903 56.400 0.040 0.000 0.762 65 E CB 1.141 30.840 29.700 -0.003 0.000 1.166 65 E HN 0.568 nan 8.360 nan 0.000 0.415 66 F N 3.855 123.836 119.950 0.052 0.000 2.410 66 F HA 0.396 4.923 4.527 0.000 0.000 0.348 66 F C -0.521 175.224 175.800 -0.093 0.000 1.106 66 F CA -0.241 57.744 58.000 -0.026 0.000 1.163 66 F CB 1.597 40.146 39.000 -0.751 0.000 1.129 66 F HN 0.290 nan 8.300 nan 0.000 0.516 67 S N 6.365 121.553 115.700 -0.854 0.000 2.664 67 S HA 0.208 4.678 4.470 0.001 0.000 0.262 67 S C 0.777 174.888 174.600 -0.814 0.000 1.229 67 S CA -0.748 57.021 58.200 -0.718 0.000 1.151 67 S CB 0.641 63.632 63.200 -0.349 0.000 1.054 67 S HN 0.945 nan 8.310 nan 0.000 0.483 68 K N 3.328 123.153 120.400 -0.959 0.000 2.044 68 K HA -0.135 4.185 4.320 0.001 0.000 0.210 68 K C 2.078 178.553 176.600 -0.209 0.000 1.049 68 K CA 2.605 58.659 56.287 -0.389 0.000 0.927 68 K CB -0.403 32.060 32.500 -0.063 0.000 0.713 68 K HN 0.671 nan 8.250 nan 0.000 0.443 69 S N 0.510 116.093 115.700 -0.195 0.000 2.354 69 S HA -0.230 4.241 4.470 0.001 0.000 0.219 69 S C 1.943 176.454 174.600 -0.150 0.000 1.035 69 S CA 1.658 59.778 58.200 -0.133 0.000 1.037 69 S CB -0.977 62.160 63.200 -0.106 0.000 0.956 69 S HN 0.508 nan 8.310 nan 0.000 0.428 70 N N 1.094 119.690 118.700 -0.174 0.000 2.550 70 N HA 0.031 4.771 4.740 0.001 0.000 0.186 70 N C -0.187 175.203 175.510 -0.200 0.000 1.110 70 N CA 0.759 53.716 53.050 -0.155 0.000 0.912 70 N CB -0.473 37.928 38.487 -0.142 0.000 0.968 70 N HN 0.393 nan 8.380 nan 0.000 0.448 71 S N -0.833 114.698 115.700 -0.281 0.000 3.706 71 S HA -0.163 4.307 4.470 0.001 0.000 0.363 71 S C -0.373 174.056 174.600 -0.285 0.000 0.999 71 S CA 0.683 58.574 58.200 -0.514 0.000 1.143 71 S CB -2.062 60.767 63.200 -0.618 0.000 0.902 71 S HN 0.720 nan 8.310 nan 0.000 0.476 72 S N -0.126 115.542 115.700 -0.053 0.000 2.667 72 S HA 0.897 5.367 4.470 0.001 0.000 0.292 72 S C -0.957 173.786 174.600 0.239 0.000 1.126 72 S CA -0.867 57.349 58.200 0.025 0.000 0.881 72 S CB 2.060 64.963 63.200 -0.495 0.000 1.132 72 S HN 0.594 nan 8.310 nan 0.000 0.492 73 F N 1.423 121.443 119.950 0.116 0.000 2.706 73 F HA 0.367 4.894 4.527 0.001 0.000 0.365 73 F C -0.621 175.504 175.800 0.542 0.000 1.469 73 F CA -0.509 57.656 58.000 0.274 0.000 1.110 73 F CB 0.065 39.248 39.000 0.305 0.000 1.893 73 F HN 0.848 nan 8.300 nan 0.000 0.573 74 H N 1.936 121.140 119.070 0.224 0.000 2.764 74 H HA 0.339 4.895 4.556 0.001 0.000 0.341 74 H C -0.362 174.871 175.328 -0.159 0.000 1.072 74 H CA -0.619 55.503 56.048 0.124 0.000 1.444 74 H CB 1.563 31.355 29.762 0.051 0.000 1.458 74 H HN 0.341 nan 8.280 nan 0.000 0.572 75 L N 2.773 123.829 121.223 -0.280 0.000 2.379 75 L HA 0.425 4.766 4.340 0.001 0.000 0.269 75 L C -0.232 176.418 176.870 -0.367 0.000 1.084 75 L CA -0.222 54.199 54.840 -0.700 0.000 0.802 75 L CB 1.042 42.124 42.059 -1.628 0.000 1.175 75 L HN 0.668 nan 8.230 nan 0.000 0.448 76 R N 2.892 123.237 120.500 -0.260 0.000 2.643 76 R HA 0.486 4.827 4.340 0.001 0.000 0.269 76 R C -1.800 174.389 176.300 -0.185 0.000 1.037 76 R CA -0.852 55.137 56.100 -0.185 0.000 0.894 76 R CB 1.500 31.715 30.300 -0.142 0.000 1.238 76 R HN 0.703 nan 8.270 nan 0.000 0.459 77 K N 2.008 122.245 120.400 -0.271 0.000 2.513 77 K HA 0.473 4.793 4.320 0.001 0.000 0.251 77 K C -0.173 176.246 176.600 -0.302 0.000 0.939 77 K CA -0.187 55.840 56.287 -0.433 0.000 0.793 77 K CB 1.910 33.935 32.500 -0.792 0.000 1.241 77 K HN 0.652 nan 8.250 nan 0.000 0.431 78 A N 2.206 124.873 122.820 -0.255 0.000 1.968 78 A HA 0.014 4.335 4.320 0.001 0.000 0.217 78 A C 0.658 178.124 177.584 -0.197 0.000 1.169 78 A CA 1.295 53.220 52.037 -0.186 0.000 0.638 78 A CB 0.001 18.917 19.000 -0.139 0.000 0.812 78 A HN 0.449 nan 8.150 nan 0.000 0.446 79 S N -0.189 115.352 115.700 -0.265 0.000 2.721 79 S HA 0.478 4.949 4.470 0.001 0.000 0.264 79 S C -0.505 173.767 174.600 -0.547 0.000 1.161 79 S CA -0.282 57.732 58.200 -0.310 0.000 1.113 79 S CB 0.600 63.670 63.200 -0.216 0.000 1.079 79 S HN 0.902 nan 8.310 nan 0.000 0.479 80 V N 3.276 122.919 119.914 -0.453 0.000 2.953 80 V HA 0.724 4.844 4.120 0.001 0.000 0.304 80 V C -0.238 175.528 176.094 -0.546 0.000 1.073 80 V CA -0.179 61.852 62.300 -0.449 0.000 1.064 80 V CB 0.853 32.552 31.823 -0.207 0.000 1.047 80 V HN 0.871 nan 8.190 nan 0.000 0.478 81 H N 1.621 120.689 119.070 -0.003 0.000 2.908 81 H HA 0.558 5.114 4.556 0.001 0.000 0.350 81 H C 0.821 176.176 175.328 0.045 0.000 1.217 81 H CA -0.753 55.302 56.048 0.012 0.000 1.168 81 H CB 1.718 31.484 29.762 0.006 0.000 1.891 81 H HN 0.540 nan 8.280 nan 0.000 0.566 82 R N 0.190 120.800 120.500 0.182 0.000 2.103 82 R HA -0.117 4.224 4.340 0.001 0.000 0.242 82 R C 1.880 178.264 176.300 0.140 0.000 1.142 82 R CA 1.793 57.966 56.100 0.122 0.000 0.960 82 R CB -0.089 30.260 30.300 0.081 0.000 0.858 82 R HN 0.421 nan 8.270 nan 0.000 0.439 83 S N 1.005 116.792 115.700 0.145 0.000 2.420 83 S HA -0.146 4.325 4.470 0.001 0.000 0.237 83 S C 0.995 175.745 174.600 0.250 0.000 1.023 83 S CA 1.472 59.749 58.200 0.128 0.000 0.991 83 S CB -0.205 63.054 63.200 0.099 0.000 0.792 83 S HN 0.359 nan 8.310 nan 0.000 0.488 84 D N 1.351 121.934 120.400 0.305 0.000 2.363 84 D HA 0.090 4.731 4.640 0.001 0.000 0.220 84 D C 0.212 176.783 176.300 0.452 0.000 0.994 84 D CA 0.244 54.517 54.000 0.456 0.000 0.890 84 D CB -0.176 40.845 40.800 0.368 0.000 0.906 84 D HN 0.178 nan 8.370 nan 0.000 0.530 85 S N 0.495 116.380 115.700 0.308 0.000 2.515 85 S HA 0.428 4.898 4.470 0.001 0.000 0.285 85 S C 0.350 175.105 174.600 0.259 0.000 1.265 85 S CA -0.113 58.236 58.200 0.248 0.000 1.079 85 S CB 0.694 63.992 63.200 0.162 0.000 0.877 85 S HN 0.396 nan 8.310 nan 0.000 0.493 86 A N 3.384 126.317 122.820 0.188 0.000 2.361 86 A HA 0.559 4.880 4.320 0.001 0.000 0.297 86 A C -1.575 175.941 177.584 -0.113 0.000 1.036 86 A CA -0.737 51.277 52.037 -0.038 0.000 0.589 86 A CB 0.503 19.282 19.000 -0.369 0.000 1.418 86 A HN 0.525 nan 8.150 nan 0.000 0.539 87 V N 0.847 120.586 119.914 -0.291 0.000 2.394 87 V HA 0.524 4.645 4.120 0.001 0.000 0.282 87 V C -1.269 174.517 176.094 -0.514 0.000 1.031 87 V CA -0.180 61.947 62.300 -0.288 0.000 0.881 87 V CB 0.761 32.435 31.823 -0.248 0.000 0.982 87 V HN 0.637 nan 8.190 nan 0.000 0.451 88 Y N 4.366 124.491 120.300 -0.291 0.000 2.331 88 Y HA 0.639 5.189 4.550 0.001 0.000 0.338 88 Y C -0.281 175.546 175.900 -0.121 0.000 0.992 88 Y CA -0.641 57.405 58.100 -0.090 0.000 1.121 88 Y CB 1.363 39.839 38.460 0.028 0.000 1.184 88 Y HN 0.496 nan 8.280 nan 0.000 0.469 89 F N 1.953 122.170 119.950 0.446 0.000 2.469 89 F HA 0.503 5.030 4.527 0.000 0.000 0.332 89 F C -0.051 175.821 175.800 0.120 0.000 1.103 89 F CA -0.952 57.242 58.000 0.323 0.000 0.979 89 F CB 1.216 40.422 39.000 0.343 0.000 1.137 89 F HN 0.413 nan 8.300 nan 0.000 0.463 90 c N 3.273 121.794 118.600 -0.132 0.000 2.355 90 c HA 0.950 5.520 4.570 0.001 0.000 0.332 90 c C -0.361 173.631 174.090 -0.163 0.000 1.255 90 c CA -0.174 55.717 56.329 -0.730 0.000 1.792 90 c CB -0.486 41.491 42.510 -0.888 0.000 2.300 90 c HN 0.945 nan 8.230 nan 0.000 0.515 91 A N 4.385 127.127 122.820 -0.129 0.000 2.549 91 A HA 0.748 5.068 4.320 0.001 0.000 0.297 91 A C -1.385 176.181 177.584 -0.030 0.000 1.061 91 A CA -0.413 51.529 52.037 -0.158 0.000 0.690 91 A CB 1.524 20.225 19.000 -0.498 0.000 1.287 91 A HN 1.334 nan 8.150 nan 0.000 0.402 92 V N 1.411 121.248 119.914 -0.128 0.000 2.680 92 V HA 0.678 4.798 4.120 0.001 0.000 0.309 92 V C 0.628 176.624 176.094 -0.164 0.000 1.052 92 V CA -0.153 62.057 62.300 -0.150 0.000 0.908 92 V CB 1.976 33.605 31.823 -0.323 0.000 1.001 92 V HN 1.180 nan 8.190 nan 0.000 0.431 100 P HA 0.251 nan 4.420 nan 0.000 0.265 100 P C -2.616 174.733 177.300 0.082 0.000 1.222 100 P CA -0.511 62.686 63.100 0.161 0.000 0.767 100 P CB 0.010 31.771 31.700 0.102 0.000 0.801 101 P HA 0.053 nan 4.420 nan 0.000 0.268 101 P C -1.465 175.829 177.300 -0.010 0.000 1.208 101 P CA -0.845 62.260 63.100 0.009 0.000 0.777 101 P CB -0.588 31.098 31.700 -0.024 0.000 0.875 102 P HA 0.134 nan 4.420 nan 0.000 0.249 102 P C -0.542 176.718 177.300 -0.066 0.000 1.544 102 P CA 0.359 63.422 63.100 -0.061 0.000 0.932 102 P CB 0.236 31.898 31.700 -0.063 0.000 1.524 103 L N 0.262 121.456 121.223 -0.049 0.000 2.375 103 L HA 0.410 4.750 4.340 0.001 0.000 0.271 103 L C 0.520 177.325 176.870 -0.108 0.000 1.107 103 L CA -0.868 53.934 54.840 -0.063 0.000 0.806 103 L CB 1.255 43.297 42.059 -0.029 0.000 1.146 103 L HN -0.053 nan 8.230 nan 0.000 0.447 104 L N 1.614 122.738 121.223 -0.165 0.000 2.333 104 L HA 0.434 4.775 4.340 0.001 0.000 0.280 104 L C -0.569 176.117 176.870 -0.306 0.000 1.004 104 L CA -0.212 54.445 54.840 -0.305 0.000 0.820 104 L CB 2.175 43.941 42.059 -0.489 0.000 1.247 104 L HN 0.586 nan 8.230 nan 0.000 0.416 105 T N 4.077 118.447 114.554 -0.306 0.000 2.756 105 T HA 0.452 4.802 4.350 0.001 0.000 0.290 105 T C -0.384 174.137 174.700 -0.299 0.000 0.985 105 T CA -0.166 61.817 62.100 -0.195 0.000 0.955 105 T CB 0.331 69.153 68.868 -0.076 0.000 0.930 105 T HN 0.116 nan 8.240 nan 0.000 0.451 106 F N 1.511 121.398 119.950 -0.105 0.000 2.370 106 F HA 0.589 5.116 4.527 0.000 0.000 0.324 106 F C 1.364 177.178 175.800 0.023 0.000 1.116 106 F CA -0.251 57.695 58.000 -0.090 0.000 1.123 106 F CB 0.761 39.606 39.000 -0.258 0.000 1.238 106 F HN 0.607 nan 8.300 nan 0.000 0.536 107 G N -0.279 108.723 108.800 0.337 0.000 2.557 107 G HA2 0.337 4.297 3.960 0.001 0.000 0.292 107 G HA3 0.337 4.297 3.960 0.001 0.000 0.292 107 G C 0.468 175.594 174.900 0.376 0.000 1.237 107 G CA -0.207 45.056 45.100 0.272 0.000 0.978 107 G HN 0.686 nan 8.290 nan 0.000 0.498 108 S N -1.156 114.697 115.700 0.254 0.000 2.507 108 S HA 0.333 4.803 4.470 0.001 0.000 0.235 108 S C 1.370 176.120 174.600 0.250 0.000 0.988 108 S CA 0.601 58.943 58.200 0.237 0.000 0.944 108 S CB -0.728 62.555 63.200 0.137 0.000 0.762 108 S HN 2.327 nan 8.310 nan 0.000 0.526 109 G N -0.347 108.541 108.800 0.147 0.000 2.758 109 G HA2 0.032 3.993 3.960 0.001 0.000 0.686 109 G HA3 0.032 3.993 3.960 0.001 0.000 0.686 109 G C -0.643 174.149 174.900 -0.180 0.000 1.389 109 G CA -0.495 44.367 45.100 -0.397 0.000 0.845 109 G HN 0.573 nan 8.290 nan 0.000 0.572 110 T N 0.883 115.313 114.554 -0.207 0.000 2.971 110 T HA 0.525 4.875 4.350 0.001 0.000 0.304 110 T C -0.100 174.587 174.700 -0.021 0.000 1.038 110 T CA -0.628 61.451 62.100 -0.035 0.000 1.007 110 T CB 1.806 70.714 68.868 0.067 0.000 1.055 110 T HN 0.732 nan 8.240 nan 0.000 0.451 111 K N 3.050 123.449 120.400 -0.002 0.000 2.248 111 K HA 0.584 4.904 4.320 0.001 0.000 0.281 111 K C -0.887 175.753 176.600 0.068 0.000 1.054 111 K CA -0.499 55.804 56.287 0.027 0.000 0.903 111 K CB 0.586 33.094 32.500 0.014 0.000 1.077 111 K HN 0.335 nan 8.250 nan 0.000 0.474 112 V N 6.781 126.775 119.914 0.133 0.000 2.398 112 V HA 0.386 4.506 4.120 0.001 0.000 0.286 112 V C -0.133 176.026 176.094 0.109 0.000 1.026 112 V CA -0.720 61.650 62.300 0.116 0.000 0.868 112 V CB 1.212 33.127 31.823 0.154 0.000 0.982 112 V HN 0.674 nan 8.190 nan 0.000 0.443 113 I N 5.384 125.993 120.570 0.064 0.000 2.382 113 I HA 0.464 4.634 4.170 0.001 0.000 0.286 113 I C -0.463 175.680 176.117 0.044 0.000 1.002 113 I CA -0.706 60.630 61.300 0.059 0.000 1.135 113 I CB 1.913 39.937 38.000 0.041 0.000 1.288 113 I HN 0.373 nan 8.210 nan 0.000 0.448 114 V N 7.638 127.585 119.914 0.056 0.000 2.483 114 V HA 0.526 4.647 4.120 0.001 0.000 0.295 114 V C 0.043 176.160 176.094 0.038 0.000 1.035 114 V CA -0.426 61.898 62.300 0.040 0.000 0.896 114 V CB 1.703 33.557 31.823 0.052 0.000 0.986 114 V HN 0.559 nan 8.190 nan 0.000 0.447 115 L N 0.000 121.238 121.223 0.025 0.000 2.949 115 L HA 0.000 4.341 4.340 0.001 0.000 0.249 115 L CA 0.000 54.854 54.840 0.023 0.000 0.813 115 L CB 0.000 42.067 42.059 0.014 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502