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 3hqx_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAQFDHVTVI KKSNVYFGGL CISHTVQFED GTKKTLGVIL PTEQPLTFET DATA SEQUENCE HVPERXEIIS GECRVKIADS TESELFRAGQ SFYVPGNSLF KIETDEVLDY DATA SEQUENCE VCHLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.537 174.600 -0.105 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 4 A N 0.574 123.334 122.820 -0.100 0.000 2.251 4 A HA 0.445 4.764 4.320 -0.002 0.000 0.209 4 A C 0.775 178.250 177.584 -0.182 0.000 1.187 4 A CA 0.899 52.863 52.037 -0.122 0.000 0.823 4 A CB -0.671 18.283 19.000 -0.077 0.000 0.846 4 A HN 0.977 nan 8.150 nan 0.000 0.486 5 Q N -2.030 117.645 119.800 -0.208 0.000 2.511 5 Q HA 0.642 4.981 4.340 -0.002 0.000 0.289 5 Q C -1.784 174.071 176.000 -0.242 0.000 1.021 5 Q CA -0.856 54.812 55.803 -0.226 0.000 0.785 5 Q CB 0.884 29.559 28.738 -0.105 0.000 1.472 5 Q HN 0.015 nan 8.270 nan 0.000 0.411 6 F N 1.032 120.986 119.950 0.007 0.000 2.421 6 F HA 0.457 4.982 4.527 -0.002 0.000 0.337 6 F C -0.042 175.731 175.800 -0.045 0.000 1.105 6 F CA -0.409 57.613 58.000 0.037 0.000 1.049 6 F CB 1.428 40.438 39.000 0.016 0.000 1.139 6 F HN 0.420 nan 8.300 nan 0.000 0.479 7 D N 1.563 122.061 120.400 0.164 0.000 2.269 7 D HA 0.263 4.902 4.640 -0.002 0.000 0.244 7 D C -0.101 176.157 176.300 -0.069 0.000 0.992 7 D CA -0.147 53.791 54.000 -0.104 0.000 0.894 7 D CB 0.989 41.665 40.800 -0.207 0.000 1.248 7 D HN 0.562 nan 8.370 nan 0.000 0.468 8 H N -1.338 117.744 119.070 0.020 0.000 2.826 8 H HA -0.126 4.431 4.556 0.002 0.000 0.306 8 H C -0.052 175.229 175.328 -0.077 0.000 1.235 8 H CA 0.475 56.518 56.048 -0.008 0.000 1.150 8 H CB -2.140 27.640 29.762 0.029 0.000 1.409 8 H HN 0.210 nan 8.280 nan 0.000 0.420 9 V N -3.016 116.845 119.914 -0.089 0.000 3.019 9 V HA 0.805 4.924 4.120 -0.002 0.000 0.317 9 V C 0.746 176.732 176.094 -0.180 0.000 1.094 9 V CA -0.709 61.430 62.300 -0.269 0.000 1.000 9 V CB 2.579 34.073 31.823 -0.549 0.000 1.060 9 V HN 0.175 nan 8.190 nan 0.000 0.443 10 T N 1.949 116.377 114.554 -0.210 0.000 2.829 10 T HA 0.679 5.028 4.350 -0.002 0.000 0.282 10 T C -0.503 174.104 174.700 -0.155 0.000 0.990 10 T CA -0.250 61.767 62.100 -0.138 0.000 1.028 10 T CB 1.344 70.153 68.868 -0.097 0.000 0.951 10 T HN 0.732 nan 8.240 nan 0.000 0.460 11 V N 4.825 124.677 119.914 -0.104 0.000 2.487 11 V HA 0.407 4.526 4.120 -0.002 0.000 0.298 11 V C -0.218 175.854 176.094 -0.037 0.000 1.028 11 V CA -1.062 61.188 62.300 -0.084 0.000 0.860 11 V CB 1.701 33.465 31.823 -0.098 0.000 0.991 11 V HN 0.735 nan 8.190 nan 0.000 0.427 12 I N 4.306 124.879 120.570 0.004 0.000 2.471 12 I HA 0.258 4.427 4.170 -0.002 0.000 0.286 12 I C 1.402 177.581 176.117 0.103 0.000 1.079 12 I CA 0.175 61.497 61.300 0.037 0.000 1.398 12 I CB 0.861 38.882 38.000 0.035 0.000 1.403 12 I HN 0.729 nan 8.210 nan 0.000 0.530 13 K N 3.533 123.976 120.400 0.071 0.000 2.057 13 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 13 K C 0.716 177.428 176.600 0.186 0.000 1.050 13 K CA 1.002 57.348 56.287 0.099 0.000 0.935 13 K CB -0.046 32.476 32.500 0.038 0.000 0.715 13 K HN 0.268 nan 8.250 nan 0.000 0.439 14 K N 2.541 122.996 120.400 0.091 0.000 2.412 14 K HA -0.009 4.310 4.320 -0.002 0.000 0.284 14 K C -0.333 176.220 176.600 -0.080 0.000 1.046 14 K CA -0.079 56.222 56.287 0.022 0.000 0.999 14 K CB 0.602 33.097 32.500 -0.009 0.000 0.941 14 K HN 0.096 nan 8.250 nan 0.000 0.474 15 S N 3.682 119.244 115.700 -0.231 0.000 2.600 15 S HA 0.287 4.756 4.470 -0.002 0.000 0.265 15 S C -0.231 174.176 174.600 -0.321 0.000 1.325 15 S CA -0.736 57.127 58.200 -0.563 0.000 1.002 15 S CB 0.547 63.422 63.200 -0.541 0.000 0.921 15 S HN 0.642 nan 8.310 nan 0.000 0.554 16 N N 0.604 119.111 118.700 -0.322 0.000 2.417 16 N HA 0.484 5.223 4.740 -0.002 0.000 0.274 16 N C -1.507 173.728 175.510 -0.460 0.000 0.987 16 N CA -0.421 52.433 53.050 -0.326 0.000 0.912 16 N CB 1.783 40.199 38.487 -0.119 0.000 1.177 16 N HN 0.460 nan 8.380 nan 0.000 0.490 17 V N 3.345 122.857 119.914 -0.670 0.000 2.540 17 V HA 0.512 4.631 4.120 -0.002 0.000 0.302 17 V C -1.050 174.565 176.094 -0.798 0.000 1.035 17 V CA -0.593 61.397 62.300 -0.516 0.000 0.873 17 V CB 0.830 32.501 31.823 -0.255 0.000 0.992 17 V HN 0.507 nan 8.190 nan 0.000 0.428 18 Y N 2.385 122.667 120.300 -0.029 0.000 2.634 18 Y HA 0.711 5.259 4.550 -0.002 0.000 0.340 18 Y C 0.153 176.003 175.900 -0.084 0.000 1.058 18 Y CA -2.002 55.951 58.100 -0.245 0.000 1.081 18 Y CB 0.947 39.041 38.460 -0.610 0.000 1.295 18 Y HN 0.511 nan 8.280 nan 0.000 0.487 19 F N -0.125 119.905 119.950 0.134 0.000 3.091 19 F HA -0.112 4.414 4.527 -0.002 0.000 0.288 19 F C 1.240 177.059 175.800 0.031 0.000 0.907 19 F CA 0.944 58.967 58.000 0.039 0.000 1.028 19 F CB -1.831 37.175 39.000 0.011 0.000 1.022 19 F HN 0.908 nan 8.300 nan 0.000 0.665 20 G N -1.014 107.853 108.800 0.113 0.000 2.198 20 G HA2 0.198 4.157 3.960 -0.002 0.000 0.260 20 G HA3 0.198 4.157 3.960 -0.002 0.000 0.260 20 G C 1.376 176.320 174.900 0.074 0.000 1.025 20 G CA 1.000 46.142 45.100 0.071 0.000 0.769 20 G HN 2.325 nan 8.290 nan 0.000 0.507 21 G N -1.889 106.962 108.800 0.086 0.000 2.144 21 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 21 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 21 G C 0.990 175.966 174.900 0.126 0.000 0.988 21 G CA 0.622 45.768 45.100 0.077 0.000 0.659 21 G HN 1.199 nan 8.290 nan 0.000 0.522 22 L N -0.543 120.800 121.223 0.200 0.000 2.446 22 L HA 0.320 4.659 4.340 -0.002 0.000 0.219 22 L C 1.369 178.408 176.870 0.281 0.000 1.116 22 L CA 0.598 55.560 54.840 0.205 0.000 0.844 22 L CB 0.568 42.726 42.059 0.164 0.000 0.970 22 L HN 0.444 nan 8.230 nan 0.000 0.457 23 C N 0.867 120.402 119.300 0.392 0.000 2.364 23 C HA 0.678 5.137 4.460 -0.002 0.000 0.324 23 C C -0.557 174.606 174.990 0.289 0.000 1.234 23 C CA -0.757 58.532 59.018 0.451 0.000 1.417 23 C CB 0.150 28.353 27.740 0.773 0.000 2.101 23 C HN 0.156 nan 8.230 nan 0.000 0.466 24 I N 5.920 126.618 120.570 0.214 0.000 2.478 24 I HA 0.624 4.793 4.170 -0.002 0.000 0.287 24 I C 0.114 176.268 176.117 0.063 0.000 1.042 24 I CA 0.359 61.703 61.300 0.074 0.000 1.067 24 I CB 2.040 40.070 38.000 0.050 0.000 1.233 24 I HN 0.771 nan 8.210 nan 0.000 0.431 25 S N 3.504 119.188 115.700 -0.027 0.000 2.618 25 S HA 0.805 5.274 4.470 -0.002 0.000 0.277 25 S C -1.137 173.341 174.600 -0.204 0.000 1.138 25 S CA -0.880 57.310 58.200 -0.017 0.000 0.844 25 S CB 1.756 65.018 63.200 0.103 0.000 1.127 25 S HN 0.569 nan 8.310 nan 0.000 0.474 26 H N -0.347 118.717 119.070 -0.009 0.000 2.821 26 H HA 0.629 5.184 4.556 -0.001 0.000 0.373 26 H C -0.537 174.783 175.328 -0.013 0.000 1.165 26 H CA -0.478 55.563 56.048 -0.012 0.000 1.154 26 H CB 1.871 31.619 29.762 -0.024 0.000 1.765 26 H HN 0.694 nan 8.280 nan 0.000 0.549 27 T N 2.203 116.822 114.554 0.108 0.000 2.817 27 T HA 0.387 4.736 4.350 -0.002 0.000 0.293 27 T C -0.330 174.368 174.700 -0.003 0.000 0.964 27 T CA -0.517 61.608 62.100 0.042 0.000 1.085 27 T CB 0.370 69.254 68.868 0.027 0.000 0.921 27 T HN 0.173 nan 8.240 nan 0.000 0.502 28 V N 4.412 124.286 119.914 -0.066 0.000 2.487 28 V HA 0.406 4.525 4.120 -0.002 0.000 0.298 28 V C -0.330 175.616 176.094 -0.247 0.000 1.028 28 V CA -0.847 61.322 62.300 -0.219 0.000 0.860 28 V CB 1.768 33.378 31.823 -0.355 0.000 0.991 28 V HN 0.830 nan 8.190 nan 0.000 0.427 29 Q N 3.606 123.219 119.800 -0.311 0.000 2.340 29 Q HA 0.640 4.979 4.340 -0.002 0.000 0.268 29 Q C -1.413 174.382 176.000 -0.341 0.000 1.031 29 Q CA -0.378 55.320 55.803 -0.176 0.000 0.804 29 Q CB 2.697 31.390 28.738 -0.076 0.000 1.286 29 Q HN 0.630 nan 8.270 nan 0.000 0.448 30 F N 0.368 120.268 119.950 -0.084 0.000 2.408 30 F HA 0.204 4.729 4.527 -0.003 0.000 0.325 30 F C 1.588 177.374 175.800 -0.023 0.000 1.082 30 F CA -0.523 57.442 58.000 -0.058 0.000 1.032 30 F CB 0.965 39.923 39.000 -0.070 0.000 1.259 30 F HN 0.617 nan 8.300 nan 0.000 0.503 31 E N 0.254 120.544 120.200 0.151 0.000 2.209 31 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 31 E C 1.097 177.741 176.600 0.074 0.000 0.993 31 E CA 1.460 57.910 56.400 0.082 0.000 0.819 31 E CB -0.157 29.582 29.700 0.065 0.000 0.745 31 E HN 0.593 nan 8.360 nan 0.000 0.477 32 D N -1.097 119.363 120.400 0.100 0.000 2.340 32 D HA 0.013 4.652 4.640 -0.002 0.000 0.220 32 D C 1.234 177.568 176.300 0.058 0.000 1.039 32 D CA 0.749 54.787 54.000 0.062 0.000 0.866 32 D CB 0.255 41.082 40.800 0.045 0.000 0.913 32 D HN 0.199 nan 8.370 nan 0.000 0.523 33 G N 0.159 109.004 108.800 0.075 0.000 2.176 33 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 33 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 33 G C 0.536 175.478 174.900 0.070 0.000 0.979 33 G CA 0.563 45.698 45.100 0.059 0.000 0.641 33 G HN 0.797 nan 8.290 nan 0.000 0.530 34 T N -1.338 113.272 114.554 0.093 0.000 2.868 34 T HA 0.674 5.023 4.350 -0.002 0.000 0.292 34 T C -0.047 174.753 174.700 0.167 0.000 1.028 34 T CA 0.171 62.319 62.100 0.080 0.000 1.059 34 T CB 2.056 70.924 68.868 -0.000 0.000 0.991 34 T HN 0.405 nan 8.240 nan 0.000 0.531 35 K N 0.763 121.229 120.400 0.110 0.000 2.385 35 K HA 0.682 5.001 4.320 -0.002 0.000 0.248 35 K C -0.667 175.980 176.600 0.078 0.000 0.955 35 K CA -0.840 55.519 56.287 0.120 0.000 0.816 35 K CB 2.444 34.979 32.500 0.058 0.000 1.250 35 K HN 0.599 nan 8.250 nan 0.000 0.434 36 K N 0.307 120.751 120.400 0.073 0.000 2.480 36 K HA 0.521 4.840 4.320 -0.002 0.000 0.258 36 K C -1.092 175.501 176.600 -0.011 0.000 0.990 36 K CA -0.989 55.287 56.287 -0.017 0.000 0.857 36 K CB 2.374 34.815 32.500 -0.099 0.000 1.384 36 K HN 0.450 nan 8.250 nan 0.000 0.446 37 T N 1.698 116.250 114.554 -0.004 0.000 2.794 37 T HA 0.344 4.693 4.350 -0.002 0.000 0.280 37 T C -1.152 173.548 174.700 0.001 0.000 0.987 37 T CA -0.599 61.523 62.100 0.038 0.000 0.993 37 T CB 0.736 69.672 68.868 0.113 0.000 0.939 37 T HN 0.233 nan 8.240 nan 0.000 0.449 38 L N 3.826 125.044 121.223 -0.008 0.000 2.276 38 L HA 0.788 5.127 4.340 -0.002 0.000 0.286 38 L C 0.134 176.864 176.870 -0.233 0.000 1.024 38 L CA 0.213 55.006 54.840 -0.077 0.000 0.826 38 L CB 0.310 42.416 42.059 0.077 0.000 1.211 38 L HN 0.783 nan 8.230 nan 0.000 0.422 39 G N 3.557 111.939 108.800 -0.696 0.000 2.725 39 G HA2 0.697 4.656 3.960 -0.002 0.000 0.288 39 G HA3 0.697 4.656 3.960 -0.002 0.000 0.288 39 G C -1.972 172.577 174.900 -0.586 0.000 1.399 39 G CA -0.600 44.071 45.100 -0.715 0.000 0.859 39 G HN 0.407 nan 8.290 nan 0.000 0.479 40 V N 0.524 120.397 119.914 -0.068 0.000 2.709 40 V HA 0.517 4.636 4.120 -0.002 0.000 0.308 40 V C -0.560 175.720 176.094 0.310 0.000 1.062 40 V CA -0.548 61.823 62.300 0.119 0.000 0.901 40 V CB 1.756 33.627 31.823 0.079 0.000 1.003 40 V HN 0.625 nan 8.190 nan 0.000 0.425 41 I N 5.059 125.827 120.570 0.331 0.000 2.378 41 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 41 I C -0.417 175.810 176.117 0.182 0.000 0.992 41 I CA -0.429 61.041 61.300 0.282 0.000 1.154 41 I CB 1.726 39.891 38.000 0.274 0.000 1.315 41 I HN 0.360 nan 8.210 nan 0.000 0.448 42 L N 6.925 128.237 121.223 0.148 0.000 2.416 42 L HA 0.465 4.804 4.340 -0.002 0.000 0.262 42 L C -2.220 174.699 176.870 0.081 0.000 1.093 42 L CA -1.929 52.974 54.840 0.104 0.000 0.801 42 L CB 0.578 42.693 42.059 0.093 0.000 1.191 42 L HN 0.242 nan 8.230 nan 0.000 0.459 43 P HA -0.008 nan 4.420 nan 0.000 0.262 43 P C -0.754 176.566 177.300 0.033 0.000 1.182 43 P CA 0.107 63.235 63.100 0.047 0.000 0.761 43 P CB 0.324 32.048 31.700 0.040 0.000 0.795 44 T N -0.865 113.701 114.554 0.019 0.000 2.925 44 T HA 0.379 4.728 4.350 -0.002 0.000 0.285 44 T C 0.692 175.389 174.700 -0.006 0.000 1.021 44 T CA -0.639 61.458 62.100 -0.006 0.000 1.042 44 T CB 2.013 70.860 68.868 -0.035 0.000 1.037 44 T HN 0.287 nan 8.240 nan 0.000 0.481 45 E N 0.016 120.209 120.200 -0.013 0.000 2.201 45 E HA 0.086 4.435 4.350 -0.002 0.000 0.193 45 E C 0.304 176.892 176.600 -0.019 0.000 0.957 45 E CA 0.251 56.645 56.400 -0.010 0.000 0.858 45 E CB 0.364 30.062 29.700 -0.003 0.000 0.816 45 E HN 0.518 nan 8.360 nan 0.000 0.475 46 Q N 0.234 120.012 119.800 -0.036 0.000 2.433 46 Q HA 0.394 4.733 4.340 -0.002 0.000 0.279 46 Q C -2.609 173.342 176.000 -0.081 0.000 1.105 46 Q CA -2.429 53.346 55.803 -0.046 0.000 0.815 46 Q CB 1.173 29.887 28.738 -0.041 0.000 1.403 46 Q HN -0.071 nan 8.270 nan 0.000 0.435 47 P HA 0.108 nan 4.420 nan 0.000 0.266 47 P C -0.602 176.568 177.300 -0.217 0.000 1.195 47 P CA 0.136 63.170 63.100 -0.110 0.000 0.768 47 P CB 0.399 32.059 31.700 -0.067 0.000 0.838 48 L N 2.435 123.457 121.223 -0.336 0.000 2.275 48 L HA 0.349 4.688 4.340 -0.002 0.000 0.288 48 L C 0.477 177.019 176.870 -0.547 0.000 1.046 48 L CA -0.326 54.081 54.840 -0.722 0.000 0.805 48 L CB 0.912 42.261 42.059 -1.183 0.000 1.193 48 L HN 0.260 nan 8.230 nan 0.000 0.426 49 T N 3.060 117.333 114.554 -0.469 0.000 2.767 49 T HA 0.551 4.901 4.350 -0.002 0.000 0.288 49 T C -0.516 173.866 174.700 -0.530 0.000 0.963 49 T CA -0.136 61.761 62.100 -0.340 0.000 1.019 49 T CB 0.390 69.161 68.868 -0.161 0.000 0.923 49 T HN 0.111 nan 8.240 nan 0.000 0.468 50 F N 1.559 121.227 119.950 -0.470 0.000 2.508 50 F HA 0.459 4.985 4.527 -0.001 0.000 0.325 50 F C 0.775 176.366 175.800 -0.349 0.000 1.090 50 F CA -1.051 56.669 58.000 -0.467 0.000 0.945 50 F CB 1.706 40.214 39.000 -0.820 0.000 1.156 50 F HN 0.445 nan 8.300 nan 0.000 0.463 51 E N 0.817 121.007 120.200 -0.016 0.000 2.199 51 E HA 0.448 4.797 4.350 -0.002 0.000 0.269 51 E C -0.904 175.719 176.600 0.038 0.000 0.899 51 E CA -0.918 55.492 56.400 0.016 0.000 0.772 51 E CB 2.129 31.829 29.700 0.001 0.000 1.155 51 E HN 0.608 nan 8.360 nan 0.000 0.408 52 T N -0.965 113.649 114.554 0.100 0.000 2.859 52 T HA 0.359 4.708 4.350 -0.002 0.000 0.281 52 T C 0.306 175.135 174.700 0.216 0.000 1.005 52 T CA -0.585 61.574 62.100 0.098 0.000 1.025 52 T CB 1.391 70.316 68.868 0.095 0.000 0.977 52 T HN 0.485 nan 8.240 nan 0.000 0.458 53 H N 0.974 120.056 119.070 0.020 0.000 2.300 53 H HA 0.279 4.834 4.556 -0.002 0.000 0.322 53 H C 1.216 176.552 175.328 0.013 0.000 1.088 53 H CA 0.434 56.491 56.048 0.015 0.000 1.532 53 H CB 0.244 30.014 29.762 0.013 0.000 1.488 53 H HN 0.615 nan 8.280 nan 0.000 0.607 54 V N 0.911 120.917 119.914 0.153 0.000 2.953 54 V HA 0.269 4.388 4.120 -0.002 0.000 0.304 54 V C -2.493 173.622 176.094 0.034 0.000 1.073 54 V CA -2.231 60.117 62.300 0.080 0.000 1.064 54 V CB 1.217 33.081 31.823 0.067 0.000 1.047 54 V HN 0.046 nan 8.190 nan 0.000 0.478 55 P HA 0.298 nan 4.420 nan 0.000 0.269 55 P C -0.648 176.588 177.300 -0.106 0.000 1.217 55 P CA 0.117 63.161 63.100 -0.093 0.000 0.783 55 P CB 0.316 32.022 31.700 0.010 0.000 0.898 56 E N 0.395 120.443 120.200 -0.254 0.000 2.356 56 E HA 0.456 4.805 4.350 -0.002 0.000 0.275 56 E C -0.590 175.865 176.600 -0.242 0.000 0.904 56 E CA -0.874 55.423 56.400 -0.172 0.000 0.757 56 E CB 2.777 32.393 29.700 -0.140 0.000 1.232 56 E HN 0.286 nan 8.360 nan 0.000 0.442 60 I N 6.170 126.771 120.570 0.052 0.000 2.352 60 I HA 0.108 4.277 4.170 -0.002 0.000 0.290 60 I C 1.263 177.434 176.117 0.090 0.000 1.036 60 I CA -0.248 61.119 61.300 0.113 0.000 1.336 60 I CB 0.513 38.606 38.000 0.156 0.000 1.407 60 I HN 0.698 nan 8.210 nan 0.000 0.497 61 I N 3.178 123.796 120.570 0.081 0.000 2.628 61 I HA 0.047 4.216 4.170 -0.002 0.000 0.255 61 I C 0.992 177.131 176.117 0.037 0.000 1.119 61 I CA 0.927 62.248 61.300 0.035 0.000 1.448 61 I CB -0.125 37.871 38.000 -0.007 0.000 1.133 61 I HN 0.562 nan 8.210 nan 0.000 0.438 62 S N -0.662 115.074 115.700 0.059 0.000 2.543 62 S HA 0.628 5.097 4.470 -0.002 0.000 0.271 62 S C -0.297 174.352 174.600 0.081 0.000 1.148 62 S CA 0.232 58.466 58.200 0.056 0.000 0.914 62 S CB 1.394 64.616 63.200 0.037 0.000 1.096 62 S HN 0.739 nan 8.310 nan 0.000 0.471 63 G N 2.815 111.660 108.800 0.076 0.000 2.466 63 G HA2 0.110 4.070 3.960 -0.002 0.000 0.316 63 G HA3 0.110 4.070 3.960 -0.002 0.000 0.316 63 G C -1.000 173.960 174.900 0.099 0.000 1.270 63 G CA -0.049 45.102 45.100 0.085 0.000 0.982 63 G HN 0.947 nan 8.290 nan 0.000 0.506 64 E N -1.174 119.088 120.200 0.103 0.000 2.290 64 E HA 0.591 4.940 4.350 -0.002 0.000 0.274 64 E C -0.121 176.551 176.600 0.119 0.000 0.889 64 E CA -0.440 56.023 56.400 0.105 0.000 0.760 64 E CB 1.558 31.298 29.700 0.067 0.000 1.206 64 E HN 1.577 nan 8.360 nan 0.000 0.419 65 C N 1.818 121.211 119.300 0.154 0.000 3.171 65 C HA 0.783 5.242 4.460 -0.002 0.000 0.308 65 C C -0.815 174.256 174.990 0.134 0.000 1.334 65 C CA -0.987 58.121 59.018 0.151 0.000 1.473 65 C CB 1.294 29.151 27.740 0.196 0.000 1.866 65 C HN 0.833 nan 8.230 nan 0.000 0.465 66 R N 0.879 121.434 120.500 0.092 0.000 2.494 66 R HA 0.823 5.162 4.340 -0.002 0.000 0.305 66 R C -1.486 174.847 176.300 0.054 0.000 0.959 66 R CA -0.423 55.707 56.100 0.049 0.000 0.864 66 R CB 2.207 32.511 30.300 0.007 0.000 1.159 66 R HN 0.700 nan 8.270 nan 0.000 0.446 67 V N 2.839 122.774 119.914 0.035 0.000 2.709 67 V HA 0.375 4.494 4.120 -0.002 0.000 0.308 67 V C -0.581 175.497 176.094 -0.026 0.000 1.062 67 V CA -1.033 61.247 62.300 -0.033 0.000 0.901 67 V CB 2.320 33.921 31.823 -0.370 0.000 1.003 67 V HN 0.644 nan 8.190 nan 0.000 0.425 68 K N 4.549 124.954 120.400 0.008 0.000 2.293 68 K HA 0.646 4.965 4.320 -0.002 0.000 0.267 68 K C -1.100 175.530 176.600 0.050 0.000 1.010 68 K CA -0.397 55.901 56.287 0.019 0.000 0.875 68 K CB 1.816 34.330 32.500 0.025 0.000 1.106 68 K HN 0.532 nan 8.250 nan 0.000 0.450 69 I N 3.091 123.680 120.570 0.032 0.000 2.353 69 I HA 0.247 4.416 4.170 -0.002 0.000 0.293 69 I C 0.814 176.982 176.117 0.085 0.000 0.992 69 I CA 0.034 61.375 61.300 0.069 0.000 1.268 69 I CB 1.335 39.353 38.000 0.029 0.000 1.387 69 I HN 0.929 nan 8.210 nan 0.000 0.478 70 A N 5.470 128.357 122.820 0.112 0.000 5.369 70 A HA -0.285 4.034 4.320 -0.002 0.000 0.298 70 A C 0.654 178.277 177.584 0.065 0.000 2.000 70 A CA 1.404 53.493 52.037 0.088 0.000 0.716 70 A CB -1.309 17.740 19.000 0.083 0.000 1.248 70 A HN 0.740 nan 8.150 nan 0.000 0.365 71 D N 0.370 120.802 120.400 0.053 0.000 2.491 71 D HA 0.420 5.059 4.640 -0.002 0.000 0.228 71 D C 0.423 176.743 176.300 0.034 0.000 1.183 71 D CA 0.913 54.937 54.000 0.039 0.000 0.827 71 D CB 0.247 41.068 40.800 0.034 0.000 0.989 71 D HN 0.707 nan 8.370 nan 0.000 0.494 72 S N -0.267 115.456 115.700 0.038 0.000 2.579 72 S HA 0.142 4.611 4.470 -0.002 0.000 0.275 72 S C 1.487 176.100 174.600 0.021 0.000 1.345 72 S CA 0.003 58.221 58.200 0.030 0.000 1.031 72 S CB 0.788 64.007 63.200 0.032 0.000 0.892 72 S HN 0.305 nan 8.310 nan 0.000 0.529 73 T N 0.765 115.327 114.554 0.014 0.000 2.985 73 T HA 0.386 4.735 4.350 -0.002 0.000 0.254 73 T C 0.242 174.943 174.700 0.001 0.000 1.021 73 T CA -0.226 61.879 62.100 0.008 0.000 0.957 73 T CB -0.038 68.834 68.868 0.006 0.000 1.047 73 T HN 0.628 nan 8.240 nan 0.000 0.511 74 E N 1.141 121.340 120.200 -0.002 0.000 2.256 74 E HA 0.580 4.929 4.350 -0.002 0.000 0.267 74 E C -0.914 175.677 176.600 -0.015 0.000 0.892 74 E CA -0.671 55.723 56.400 -0.011 0.000 0.775 74 E CB 2.132 31.823 29.700 -0.016 0.000 1.207 74 E HN 0.046 nan 8.360 nan 0.000 0.420 75 S N 1.385 117.071 115.700 -0.023 0.000 2.576 75 S HA 0.091 4.560 4.470 -0.002 0.000 0.276 75 S C -0.443 174.118 174.600 -0.066 0.000 1.339 75 S CA -0.113 58.068 58.200 -0.031 0.000 1.039 75 S CB 0.439 63.622 63.200 -0.029 0.000 0.902 75 S HN 0.309 nan 8.310 nan 0.000 0.516 76 E N 1.032 121.177 120.200 -0.091 0.000 2.212 76 E HA 0.435 4.784 4.350 -0.002 0.000 0.268 76 E C -1.156 175.201 176.600 -0.405 0.000 0.902 76 E CA -0.815 55.440 56.400 -0.242 0.000 0.779 76 E CB 1.716 31.289 29.700 -0.212 0.000 1.172 76 E HN 0.282 nan 8.360 nan 0.000 0.409 77 L N 3.020 123.907 121.223 -0.559 0.000 2.289 77 L HA 0.509 4.848 4.340 -0.002 0.000 0.285 77 L C -1.677 174.702 176.870 -0.818 0.000 1.049 77 L CA -0.001 54.570 54.840 -0.448 0.000 0.804 77 L CB 0.227 42.138 42.059 -0.247 0.000 1.195 77 L HN 0.399 nan 8.230 nan 0.000 0.428 78 F N 4.098 124.062 119.950 0.023 0.000 2.565 78 F HA 0.690 5.216 4.527 -0.001 0.000 0.313 78 F C 0.196 176.038 175.800 0.069 0.000 1.091 78 F CA -0.650 57.391 58.000 0.068 0.000 0.915 78 F CB 1.829 40.915 39.000 0.143 0.000 1.208 78 F HN 0.368 nan 8.300 nan 0.000 0.453 79 R N 0.613 121.245 120.500 0.221 0.000 2.930 79 R HA 0.831 5.170 4.340 -0.002 0.000 0.257 79 R C -0.788 175.601 176.300 0.147 0.000 1.107 79 R CA -1.546 54.643 56.100 0.148 0.000 0.999 79 R CB 1.644 31.994 30.300 0.083 0.000 1.209 79 R HN 0.753 nan 8.270 nan 0.000 0.486 80 A N 0.400 123.283 122.820 0.106 0.000 2.567 80 A HA 0.347 4.666 4.320 -0.002 0.000 0.240 80 A C 1.149 178.779 177.584 0.077 0.000 1.053 80 A CA 1.346 53.434 52.037 0.086 0.000 0.755 80 A CB -0.762 18.274 19.000 0.060 0.000 0.978 80 A HN 0.941 nan 8.150 nan 0.000 0.507 81 G N 1.402 110.246 108.800 0.073 0.000 2.232 81 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.226 81 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.226 81 G C 0.212 175.157 174.900 0.075 0.000 0.996 81 G CA 0.432 45.568 45.100 0.060 0.000 0.626 81 G HN 0.935 nan 8.290 nan 0.000 0.509 82 Q N 0.402 120.273 119.800 0.118 0.000 2.205 82 Q HA 0.723 5.062 4.340 -0.002 0.000 0.249 82 Q C -0.444 175.623 176.000 0.113 0.000 0.948 82 Q CA -0.207 55.694 55.803 0.162 0.000 0.895 82 Q CB 1.746 30.656 28.738 0.288 0.000 1.249 82 Q HN 0.245 nan 8.270 nan 0.000 0.458 83 S N 0.670 116.412 115.700 0.069 0.000 2.599 83 S HA 0.772 5.241 4.470 -0.002 0.000 0.294 83 S C -1.213 173.304 174.600 -0.137 0.000 1.094 83 S CA -0.736 57.402 58.200 -0.103 0.000 0.931 83 S CB 0.837 63.973 63.200 -0.106 0.000 1.093 83 S HN 0.499 nan 8.310 nan 0.000 0.488 84 F N -0.101 119.597 119.950 -0.420 0.000 2.588 84 F HA 0.763 5.290 4.527 -0.001 0.000 0.314 84 F C -1.273 174.400 175.800 -0.212 0.000 1.069 84 F CA -1.386 56.366 58.000 -0.414 0.000 0.931 84 F CB 0.755 39.224 39.000 -0.885 0.000 1.260 84 F HN 0.563 nan 8.300 nan 0.000 0.465 85 Y N 2.287 122.584 120.300 -0.005 0.000 2.360 85 Y HA 0.724 5.273 4.550 -0.002 0.000 0.337 85 Y C -1.422 174.504 175.900 0.044 0.000 1.039 85 Y CA -1.180 56.894 58.100 -0.042 0.000 1.109 85 Y CB 1.760 40.213 38.460 -0.013 0.000 1.201 85 Y HN 0.622 nan 8.280 nan 0.000 0.458 86 V N 8.465 127.990 119.914 -0.647 0.000 2.444 86 V HA 0.401 4.520 4.120 -0.002 0.000 0.294 86 V C -2.247 173.432 176.094 -0.691 0.000 1.022 86 V CA -2.208 59.848 62.300 -0.407 0.000 0.850 86 V CB 1.234 32.974 31.823 -0.137 0.000 0.992 86 V HN 0.719 nan 8.190 nan 0.000 0.426 87 P HA 0.129 nan 4.420 nan 0.000 0.269 87 P C 0.478 177.728 177.300 -0.083 0.000 1.217 87 P CA 0.264 63.267 63.100 -0.162 0.000 0.783 87 P CB 0.541 32.281 31.700 0.067 0.000 0.898 88 G N 0.875 109.670 108.800 -0.009 0.000 2.594 88 G HA2 0.034 3.993 3.960 -0.002 0.000 0.243 88 G HA3 0.034 3.993 3.960 -0.002 0.000 0.243 88 G C 0.147 175.078 174.900 0.052 0.000 1.229 88 G CA -0.384 44.736 45.100 0.034 0.000 0.843 88 G HN 0.663 nan 8.290 nan 0.000 0.578 89 N N -1.183 117.562 118.700 0.074 0.000 2.727 89 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 89 N C 0.214 175.765 175.510 0.068 0.000 1.048 89 N CA 1.426 54.516 53.050 0.067 0.000 0.714 89 N CB -1.110 37.393 38.487 0.028 0.000 0.959 89 N HN 0.584 nan 8.380 nan 0.000 0.544 90 S N -1.196 114.554 115.700 0.083 0.000 3.331 90 S HA 0.902 5.371 4.470 -0.002 0.000 0.316 90 S C -1.422 173.240 174.600 0.103 0.000 1.104 90 S CA -0.264 57.985 58.200 0.081 0.000 0.977 90 S CB 0.862 64.107 63.200 0.074 0.000 1.370 90 S HN 0.413 nan 8.310 nan 0.000 0.731 91 L N -0.214 121.085 121.223 0.127 0.000 2.838 91 L HA 0.924 5.263 4.340 -0.002 0.000 0.266 91 L C -1.321 175.704 176.870 0.258 0.000 1.040 91 L CA -0.999 53.925 54.840 0.140 0.000 0.906 91 L CB 1.125 43.215 42.059 0.052 0.000 1.501 91 L HN 0.727 nan 8.230 nan 0.000 0.407 92 F N -1.723 118.286 119.950 0.099 0.000 2.631 92 F HA 0.886 5.412 4.527 -0.002 0.000 0.308 92 F C -1.308 174.551 175.800 0.098 0.000 1.097 92 F CA -0.864 57.184 58.000 0.079 0.000 0.952 92 F CB 2.062 41.117 39.000 0.092 0.000 1.307 92 F HN 0.516 nan 8.300 nan 0.000 0.450 93 K N 3.652 124.153 120.400 0.169 0.000 2.463 93 K HA 0.654 4.973 4.320 -0.002 0.000 0.255 93 K C -1.657 175.015 176.600 0.119 0.000 0.942 93 K CA -0.636 55.677 56.287 0.043 0.000 0.814 93 K CB 2.856 35.355 32.500 -0.001 0.000 1.122 93 K HN 0.843 nan 8.250 nan 0.000 0.425 94 I N 2.473 123.110 120.570 0.112 0.000 2.509 94 I HA 0.262 4.431 4.170 -0.002 0.000 0.293 94 I C -1.083 175.067 176.117 0.054 0.000 1.020 94 I CA -0.372 61.023 61.300 0.158 0.000 1.088 94 I CB 1.528 39.735 38.000 0.345 0.000 1.267 94 I HN 0.680 nan 8.210 nan 0.000 0.430 95 E N 4.295 124.529 120.200 0.056 0.000 2.343 95 E HA 0.629 4.978 4.350 -0.002 0.000 0.270 95 E C -1.265 175.369 176.600 0.057 0.000 0.895 95 E CA -0.871 55.546 56.400 0.029 0.000 0.767 95 E CB 2.542 32.246 29.700 0.007 0.000 1.248 95 E HN 0.419 nan 8.360 nan 0.000 0.440 96 T N 0.137 114.721 114.554 0.050 0.000 2.889 96 T HA 0.214 4.563 4.350 -0.002 0.000 0.315 96 T C -1.076 173.652 174.700 0.047 0.000 1.291 96 T CA -0.553 61.584 62.100 0.063 0.000 1.028 96 T CB 1.564 70.487 68.868 0.092 0.000 1.235 96 T HN 0.470 nan 8.240 nan 0.000 0.491 97 D N 1.559 121.986 120.400 0.045 0.000 2.379 97 D HA 0.266 4.905 4.640 -0.002 0.000 0.208 97 D C 0.308 176.632 176.300 0.040 0.000 1.065 97 D CA 0.306 54.327 54.000 0.035 0.000 0.848 97 D CB 0.723 41.539 40.800 0.028 0.000 0.949 97 D HN 0.481 nan 8.370 nan 0.000 0.509 98 E N -0.114 120.117 120.200 0.051 0.000 2.433 98 E HA 0.277 4.626 4.350 -0.002 0.000 0.273 98 E C -0.355 176.285 176.600 0.067 0.000 0.950 98 E CA -0.998 55.433 56.400 0.052 0.000 0.796 98 E CB 2.447 32.176 29.700 0.048 0.000 1.330 98 E HN -0.283 nan 8.360 nan 0.000 0.455 99 V N 1.638 121.591 119.914 0.064 0.000 2.644 99 V HA -0.088 4.031 4.120 -0.002 0.000 0.305 99 V C 0.156 176.306 176.094 0.093 0.000 1.053 99 V CA 0.461 62.808 62.300 0.077 0.000 1.186 99 V CB -0.278 31.582 31.823 0.062 0.000 0.895 99 V HN 0.380 nan 8.190 nan 0.000 0.490 100 L N 5.580 126.879 121.223 0.127 0.000 2.343 100 L HA 0.571 4.910 4.340 -0.002 0.000 0.278 100 L C -0.566 176.417 176.870 0.189 0.000 0.996 100 L CA 0.049 54.986 54.840 0.162 0.000 0.831 100 L CB 1.606 43.784 42.059 0.198 0.000 1.232 100 L HN 0.663 nan 8.230 nan 0.000 0.413 101 D N 3.871 124.352 120.400 0.135 0.000 2.177 101 D HA 0.536 5.176 4.640 -0.002 0.000 0.247 101 D C -1.295 175.081 176.300 0.127 0.000 1.063 101 D CA 0.391 54.433 54.000 0.070 0.000 0.867 101 D CB 1.077 41.883 40.800 0.009 0.000 1.168 101 D HN 0.454 nan 8.370 nan 0.000 0.445 102 Y N -1.076 119.244 120.300 0.033 0.000 2.588 102 Y HA 0.738 5.287 4.550 -0.001 0.000 0.343 102 Y C -1.747 174.153 175.900 -0.001 0.000 1.065 102 Y CA -1.338 56.764 58.100 0.004 0.000 1.038 102 Y CB 0.840 39.289 38.460 -0.018 0.000 1.297 102 Y HN 0.143 nan 8.280 nan 0.000 0.467 103 V N 2.120 122.102 119.914 0.114 0.000 2.495 103 V HA 0.363 4.482 4.120 -0.002 0.000 0.298 103 V C -0.725 175.385 176.094 0.027 0.000 1.031 103 V CA -0.836 61.475 62.300 0.018 0.000 0.871 103 V CB 1.447 33.262 31.823 -0.013 0.000 0.988 103 V HN 1.056 nan 8.190 nan 0.000 0.432 104 C N 5.761 125.080 119.300 0.030 0.000 2.255 104 C HA 0.612 5.071 4.460 -0.002 0.000 0.326 104 C C 0.080 174.966 174.990 -0.172 0.000 1.258 104 C CA -0.466 58.532 59.018 -0.033 0.000 1.676 104 C CB -0.973 26.805 27.740 0.064 0.000 2.314 104 C HN 0.955 nan 8.230 nan 0.000 0.509 105 H N 4.873 123.926 119.070 -0.028 0.000 2.552 105 H HA 0.401 4.955 4.556 -0.002 0.000 0.311 105 H C -0.047 175.257 175.328 -0.040 0.000 1.071 105 H CA -0.261 55.766 56.048 -0.034 0.000 1.307 105 H CB 0.766 30.500 29.762 -0.047 0.000 1.416 105 H HN 0.594 nan 8.280 nan 0.000 0.464 106 L N 3.817 125.080 121.223 0.066 0.000 2.410 106 L HA 0.114 4.453 4.340 -0.002 0.000 0.273 106 L C 0.352 177.254 176.870 0.054 0.000 1.144 106 L CA 0.174 55.040 54.840 0.043 0.000 0.863 106 L CB 0.336 42.414 42.059 0.031 0.000 1.140 106 L HN 0.653 nan 8.230 nan 0.000 0.463 107 E N 0.000 120.233 120.200 0.055 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 107 E CA 0.000 56.448 56.400 0.080 0.000 0.976 107 E CB 0.000 29.791 29.700 0.152 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440