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 3b5t_1_E DATA FIRST_RESID 2 DATA SEQUENCE DIKELHVKTV KRGENVTXEc SXSKVKDKNK LAWYRQSFGK VPQYFVRYYS DATA SEQUENCE SNSGYKFAEG FKDSRFSXTV NDQKFDLNII GTREDDGGEY FcGEVEGNTI DATA SEQUENCE KFTSGTRLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.303 176.300 0.005 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 3 I N 1.098 121.671 120.570 0.005 0.000 2.416 3 I HA 0.463 4.633 4.170 0.000 0.000 0.288 3 I C -0.956 175.171 176.117 0.017 0.000 1.051 3 I CA 0.018 61.323 61.300 0.008 0.000 1.375 3 I CB 0.391 38.394 38.000 0.004 0.000 1.407 3 I HN -0.205 nan 8.210 nan 0.000 0.516 4 K N 6.205 126.620 120.400 0.024 0.000 2.318 4 K HA 0.441 4.761 4.320 0.000 0.000 0.249 4 K C -1.021 175.607 176.600 0.048 0.000 0.942 4 K CA -0.672 55.639 56.287 0.040 0.000 0.808 4 K CB 1.524 34.055 32.500 0.052 0.000 1.189 4 K HN 0.477 nan 8.250 nan 0.000 0.428 5 E N 2.151 122.387 120.200 0.060 0.000 2.301 5 E HA 0.171 4.521 4.350 0.000 0.000 0.275 5 E C -0.173 176.492 176.600 0.107 0.000 1.030 5 E CA -0.438 56.004 56.400 0.071 0.000 0.852 5 E CB 0.886 30.626 29.700 0.067 0.000 1.060 5 E HN 0.381 nan 8.360 nan 0.000 0.401 6 L N 2.337 123.632 121.223 0.119 0.000 2.456 6 L HA 0.040 4.380 4.340 0.000 0.000 0.272 6 L C 1.221 178.192 176.870 0.168 0.000 1.189 6 L CA 0.006 54.946 54.840 0.167 0.000 0.846 6 L CB 0.109 42.271 42.059 0.172 0.000 1.111 6 L HN 0.399 nan 8.230 nan 0.000 0.475 7 H N 2.884 122.015 119.070 0.100 0.000 2.929 7 H HA 0.165 4.721 4.556 0.000 0.000 0.317 7 H C -1.045 174.320 175.328 0.062 0.000 1.031 7 H CA -0.522 55.569 56.048 0.072 0.000 1.466 7 H CB 0.979 30.782 29.762 0.069 0.000 1.482 7 H HN 0.248 nan 8.280 nan 0.000 0.561 8 V N 6.905 126.580 119.914 -0.399 0.000 2.370 8 V HA 0.185 4.305 4.120 0.000 0.000 0.279 8 V C 0.139 175.949 176.094 -0.474 0.000 1.029 8 V CA -0.447 61.678 62.300 -0.292 0.000 0.870 8 V CB 1.316 33.052 31.823 -0.144 0.000 0.984 8 V HN 0.659 nan 8.190 nan 0.000 0.451 9 K N 2.963 123.191 120.400 -0.287 0.000 2.463 9 K HA 0.572 4.892 4.320 0.000 0.000 0.255 9 K C -0.789 175.707 176.600 -0.175 0.000 0.942 9 K CA -0.349 55.800 56.287 -0.230 0.000 0.814 9 K CB 1.651 34.065 32.500 -0.143 0.000 1.122 9 K HN 0.695 nan 8.250 nan 0.000 0.425 10 T N 3.509 117.963 114.554 -0.166 0.000 2.758 10 T HA 0.406 4.756 4.350 0.000 0.000 0.285 10 T C -0.582 173.979 174.700 -0.232 0.000 0.981 10 T CA -0.668 61.322 62.100 -0.184 0.000 0.965 10 T CB 0.951 69.750 68.868 -0.116 0.000 0.927 10 T HN 0.437 nan 8.240 nan 0.000 0.448 11 V N 1.071 120.739 119.914 -0.411 0.000 3.001 11 V HA 0.747 4.867 4.120 0.000 0.000 0.314 11 V C -0.732 175.120 176.094 -0.404 0.000 1.099 11 V CA -1.293 60.757 62.300 -0.417 0.000 0.989 11 V CB 2.037 33.565 31.823 -0.492 0.000 1.040 11 V HN 0.679 nan 8.190 nan 0.000 0.434 12 K N 0.748 121.064 120.400 -0.139 0.000 2.185 12 K HA 0.543 4.863 4.320 0.000 0.000 0.240 12 K C -0.316 176.414 176.600 0.217 0.000 0.983 12 K CA -0.997 55.336 56.287 0.076 0.000 0.873 12 K CB 1.928 34.466 32.500 0.063 0.000 1.118 12 K HN 0.782 nan 8.250 nan 0.000 0.441 13 R N 0.276 120.979 120.500 0.339 0.000 2.537 13 R HA -0.086 4.254 4.340 0.000 0.000 0.281 13 R C 0.621 177.008 176.300 0.146 0.000 0.988 13 R CA 1.864 58.129 56.100 0.276 0.000 1.077 13 R CB -0.229 30.156 30.300 0.141 0.000 0.932 13 R HN 0.936 nan 8.270 nan 0.000 0.409 14 G N 2.719 111.595 108.800 0.128 0.000 2.258 14 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 14 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 14 G C -0.147 174.783 174.900 0.049 0.000 1.006 14 G CA 0.155 45.295 45.100 0.067 0.000 0.620 14 G HN 0.659 nan 8.290 nan 0.000 0.511 15 E N 1.310 121.540 120.200 0.050 0.000 2.398 15 E HA 0.297 4.647 4.350 0.000 0.000 0.263 15 E C -0.140 176.462 176.600 0.002 0.000 1.046 15 E CA -0.218 56.188 56.400 0.010 0.000 0.908 15 E CB 0.320 30.007 29.700 -0.022 0.000 0.963 15 E HN 0.343 nan 8.360 nan 0.000 0.431 16 N N 1.127 119.818 118.700 -0.014 0.000 2.498 16 N HA 0.283 5.023 4.740 0.000 0.000 0.287 16 N C -0.710 174.770 175.510 -0.049 0.000 1.097 16 N CA -0.398 52.637 53.050 -0.024 0.000 0.973 16 N CB 1.633 40.106 38.487 -0.023 0.000 1.153 16 N HN 0.264 nan 8.380 nan 0.000 0.472 17 V N -1.446 118.424 119.914 -0.073 0.000 2.876 17 V HA 0.810 4.930 4.120 0.000 0.000 0.312 17 V C -0.016 175.992 176.094 -0.144 0.000 1.085 17 V CA -0.495 61.738 62.300 -0.113 0.000 0.945 17 V CB 1.810 33.539 31.823 -0.156 0.000 1.017 17 V HN 0.582 nan 8.190 nan 0.000 0.428 21 c N 1.883 120.721 118.600 0.397 0.000 2.782 21 c HA 0.687 5.257 4.570 0.000 0.000 0.328 21 c C -0.100 174.130 174.090 0.233 0.000 1.145 21 c CA -0.215 56.277 56.329 0.272 0.000 1.358 21 c CB 1.293 43.940 42.510 0.228 0.000 1.841 21 c HN 0.764 nan 8.230 nan 0.000 0.477 25 K N 2.317 122.696 120.400 -0.036 0.000 2.372 25 K HA 0.555 4.875 4.320 0.000 0.000 0.200 25 K C -0.251 176.308 176.600 -0.069 0.000 1.022 25 K CA -0.194 56.066 56.287 -0.045 0.000 1.125 25 K CB 0.543 33.021 32.500 -0.036 0.000 0.855 25 K HN 0.481 nan 8.250 nan 0.000 0.524 26 V N 2.034 121.893 119.914 -0.091 0.000 2.572 26 V HA 0.023 4.143 4.120 0.000 0.000 0.291 26 V C 1.245 177.264 176.094 -0.124 0.000 1.039 26 V CA 0.279 62.501 62.300 -0.130 0.000 1.055 26 V CB 1.186 32.894 31.823 -0.191 0.000 0.969 26 V HN 0.219 nan 8.190 nan 0.000 0.482 27 K N 2.149 122.477 120.400 -0.120 0.000 2.099 27 K HA 0.077 4.397 4.320 0.000 0.000 0.203 27 K C 0.251 176.780 176.600 -0.119 0.000 1.047 27 K CA 0.568 56.793 56.287 -0.104 0.000 0.963 27 K CB 0.246 32.694 32.500 -0.087 0.000 0.759 27 K HN 0.644 nan 8.250 nan 0.000 0.451 28 D N 0.627 120.942 120.400 -0.140 0.000 2.473 28 D HA 0.150 4.790 4.640 0.000 0.000 0.253 28 D C 0.014 176.183 176.300 -0.219 0.000 1.233 28 D CA -0.158 53.754 54.000 -0.147 0.000 0.908 28 D CB 1.236 41.975 40.800 -0.102 0.000 1.170 28 D HN -0.160 nan 8.370 nan 0.000 0.558 29 K N 1.618 121.819 120.400 -0.332 0.000 2.211 29 K HA -0.076 4.244 4.320 0.000 0.000 0.204 29 K C 1.291 177.659 176.600 -0.387 0.000 1.047 29 K CA 0.678 56.597 56.287 -0.613 0.000 0.935 29 K CB 0.230 32.023 32.500 -1.178 0.000 0.728 29 K HN 0.356 nan 8.250 nan 0.000 0.452 30 N N 1.079 119.709 118.700 -0.117 0.000 2.364 30 N HA -0.119 4.621 4.740 0.000 0.000 0.183 30 N C 0.686 176.221 175.510 0.042 0.000 1.022 30 N CA 1.049 54.154 53.050 0.093 0.000 0.883 30 N CB 0.148 38.677 38.487 0.069 0.000 0.965 30 N HN 0.240 nan 8.380 nan 0.000 0.438 31 K N 0.283 120.654 120.400 -0.048 0.000 2.437 31 K HA 0.155 4.475 4.320 0.000 0.000 0.205 31 K C -0.273 176.289 176.600 -0.064 0.000 1.026 31 K CA -0.288 55.971 56.287 -0.047 0.000 1.153 31 K CB 0.482 32.942 32.500 -0.067 0.000 0.863 31 K HN -0.033 nan 8.250 nan 0.000 0.502 32 L N 1.046 122.201 121.223 -0.112 0.000 2.295 32 L HA 0.535 4.875 4.340 0.000 0.000 0.285 32 L C -0.937 175.918 176.870 -0.025 0.000 1.035 32 L CA -0.191 54.530 54.840 -0.198 0.000 0.806 32 L CB 1.285 43.016 42.059 -0.547 0.000 1.214 32 L HN 0.086 nan 8.230 nan 0.000 0.426 33 A N 3.696 126.618 122.820 0.170 0.000 2.606 33 A HA 0.634 4.954 4.320 0.000 0.000 0.293 33 A C -2.069 175.743 177.584 0.379 0.000 1.082 33 A CA -0.649 51.611 52.037 0.371 0.000 0.685 33 A CB 0.474 19.580 19.000 0.178 0.000 1.284 33 A HN 0.683 nan 8.150 nan 0.000 0.408 34 W N -0.087 121.401 121.300 0.314 0.000 2.449 34 W HA 0.660 5.320 4.660 0.000 0.000 0.331 34 W C -0.855 175.647 176.519 -0.029 0.000 1.119 34 W CA 0.472 57.971 57.345 0.256 0.000 1.240 34 W CB 1.137 30.697 29.460 0.165 0.000 1.251 34 W HN 0.585 nan 8.180 nan 0.000 0.576 35 Y N 1.668 122.276 120.300 0.515 0.000 2.425 35 Y HA 0.438 4.988 4.550 0.000 0.000 0.344 35 Y C 0.067 175.879 175.900 -0.147 0.000 0.969 35 Y CA -1.397 56.866 58.100 0.271 0.000 1.052 35 Y CB 1.813 40.498 38.460 0.375 0.000 1.215 35 Y HN 0.230 nan 8.280 nan 0.000 0.451 36 R N 2.819 123.100 120.500 -0.365 0.000 2.387 36 R HA 0.349 4.689 4.340 0.000 0.000 0.314 36 R C -1.171 174.719 176.300 -0.685 0.000 0.958 36 R CA -0.601 54.881 56.100 -1.031 0.000 0.846 36 R CB 1.212 30.555 30.300 -1.596 0.000 1.147 36 R HN 0.795 nan 8.270 nan 0.000 0.447 37 Q N 3.253 122.564 119.800 -0.816 0.000 2.413 37 Q HA 0.236 4.576 4.340 0.000 0.000 0.258 37 Q C -1.068 174.598 176.000 -0.557 0.000 1.037 37 Q CA -0.434 55.085 55.803 -0.473 0.000 0.764 37 Q CB 1.538 30.116 28.738 -0.267 0.000 1.217 37 Q HN 0.698 nan 8.270 nan 0.000 0.490 38 S N 2.869 118.322 115.700 -0.412 0.000 2.573 38 S HA 0.171 4.641 4.470 0.000 0.000 0.277 38 S C -0.052 174.409 174.600 -0.232 0.000 1.346 38 S CA -0.188 57.789 58.200 -0.372 0.000 1.034 38 S CB 0.226 63.324 63.200 -0.170 0.000 0.879 38 S HN 0.438 nan 8.310 nan 0.000 0.528 39 F N 1.424 121.339 119.950 -0.058 0.000 2.578 39 F HA 0.345 4.872 4.527 0.000 0.000 0.376 39 F C 1.749 177.542 175.800 -0.011 0.000 1.085 39 F CA 0.827 58.811 58.000 -0.027 0.000 1.260 39 F CB 0.058 39.053 39.000 -0.008 0.000 1.095 39 F HN 0.862 nan 8.300 nan 0.000 0.573 40 G N 1.631 110.552 108.800 0.201 0.000 2.148 40 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 40 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 40 G C -0.053 174.893 174.900 0.077 0.000 0.981 40 G CA -0.319 44.850 45.100 0.115 0.000 0.670 40 G HN 0.431 nan 8.290 nan 0.000 0.528 41 K N -0.338 120.098 120.400 0.061 0.000 2.350 41 K HA 0.695 5.015 4.320 0.000 0.000 0.241 41 K C 0.284 176.912 176.600 0.047 0.000 0.994 41 K CA -0.933 55.381 56.287 0.044 0.000 0.839 41 K CB 2.026 34.541 32.500 0.025 0.000 1.244 41 K HN 0.115 nan 8.250 nan 0.000 0.443 42 V N 3.123 123.073 119.914 0.060 0.000 2.637 42 V HA 0.101 4.221 4.120 0.000 0.000 0.296 42 V C -2.015 174.133 176.094 0.090 0.000 1.046 42 V CA -1.283 61.064 62.300 0.078 0.000 1.066 42 V CB 0.370 32.245 31.823 0.086 0.000 0.968 42 V HN 0.576 nan 8.190 nan 0.000 0.483 43 P HA 0.185 nan 4.420 nan 0.000 0.269 43 P C -0.719 176.718 177.300 0.228 0.000 1.209 43 P CA -0.014 63.175 63.100 0.147 0.000 0.776 43 P CB 0.386 32.234 31.700 0.246 0.000 0.876 44 Q N 0.819 120.766 119.800 0.245 0.000 2.375 44 Q HA 0.275 4.615 4.340 0.000 0.000 0.271 44 Q C -0.961 175.299 176.000 0.433 0.000 1.074 44 Q CA -0.975 55.040 55.803 0.354 0.000 0.808 44 Q CB 1.793 30.744 28.738 0.356 0.000 1.327 44 Q HN 0.413 nan 8.270 nan 0.000 0.441 45 Y N 1.964 122.471 120.300 0.345 0.000 2.721 45 Y HA -0.088 4.462 4.550 0.000 0.000 0.329 45 Y C -0.555 175.467 175.900 0.203 0.000 1.211 45 Y CA 0.479 58.602 58.100 0.038 0.000 1.512 45 Y CB 0.172 38.692 38.460 0.100 0.000 1.249 45 Y HN 0.730 nan 8.280 nan 0.000 0.549 46 F N 5.492 125.194 119.950 -0.413 0.000 2.532 46 F HA 0.426 4.953 4.527 0.000 0.000 0.278 46 F C -0.509 175.002 175.800 -0.483 0.000 0.975 46 F CA 0.822 58.551 58.000 -0.452 0.000 1.292 46 F CB 0.339 39.092 39.000 -0.411 0.000 1.112 46 F HN 0.369 nan 8.300 nan 0.000 0.703 47 V N 2.228 121.930 119.914 -0.353 0.000 3.000 47 V HA 0.442 4.562 4.120 0.000 0.000 0.300 47 V C -1.499 174.693 176.094 0.163 0.000 1.251 47 V CA -0.698 61.316 62.300 -0.477 0.000 0.972 47 V CB 2.020 32.951 31.823 -1.486 0.000 1.065 47 V HN 0.377 nan 8.190 nan 0.000 0.431 48 R N 4.625 125.321 120.500 0.327 0.000 2.778 48 R HA 0.585 4.925 4.340 0.000 0.000 0.277 48 R C -0.922 175.693 176.300 0.524 0.000 0.977 48 R CA -0.708 55.669 56.100 0.461 0.000 0.950 48 R CB 1.538 32.052 30.300 0.355 0.000 1.165 48 R HN 0.779 nan 8.270 nan 0.000 0.474 49 Y N 1.789 122.344 120.300 0.426 0.000 2.702 49 Y HA 0.055 4.605 4.550 0.000 0.000 0.336 49 Y C -1.246 174.866 175.900 0.354 0.000 1.235 49 Y CA 0.715 59.031 58.100 0.360 0.000 1.492 49 Y CB 0.397 38.837 38.460 -0.034 0.000 1.308 49 Y HN 0.625 nan 8.280 nan 0.000 0.589 50 Y N 3.344 123.247 120.300 -0.662 0.000 2.441 50 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 50 Y C -0.708 174.829 175.900 -0.605 0.000 1.061 50 Y CA -1.200 56.647 58.100 -0.421 0.000 1.032 50 Y CB 1.573 39.944 38.460 -0.149 0.000 1.266 50 Y HN 0.593 nan 8.280 nan 0.000 0.441 51 S N 4.454 119.694 115.700 -0.768 0.000 2.465 51 S HA 0.493 4.963 4.470 0.000 0.000 0.307 51 S C -0.515 173.840 174.600 -0.408 0.000 1.187 51 S CA 0.541 58.462 58.200 -0.466 0.000 1.141 51 S CB -0.674 62.359 63.200 -0.278 0.000 1.108 51 S HN 0.713 nan 8.310 nan 0.000 0.525 52 S N 2.723 118.297 115.700 -0.209 0.000 2.656 52 S HA 0.337 4.807 4.470 0.000 0.000 0.265 52 S C 0.233 174.802 174.600 -0.052 0.000 1.132 52 S CA -0.975 57.175 58.200 -0.085 0.000 0.819 52 S CB 0.415 63.634 63.200 0.031 0.000 1.119 52 S HN 0.328 nan 8.310 nan 0.000 0.476 53 N N 1.561 120.243 118.700 -0.031 0.000 2.188 53 N HA -0.047 4.694 4.740 0.000 0.000 0.184 53 N C 1.974 177.474 175.510 -0.017 0.000 1.018 53 N CA 1.856 54.897 53.050 -0.014 0.000 0.858 53 N CB -0.351 38.130 38.487 -0.009 0.000 0.989 53 N HN 0.720 nan 8.380 nan 0.000 0.426 54 S N -1.414 114.234 115.700 -0.087 0.000 2.377 54 S HA 0.129 4.600 4.470 0.000 0.000 0.223 54 S C 1.692 176.262 174.600 -0.050 0.000 1.030 54 S CA 0.911 59.016 58.200 -0.158 0.000 0.970 54 S CB -0.366 62.517 63.200 -0.529 0.000 0.830 54 S HN 0.414 nan 8.310 nan 0.000 0.473 55 G N 0.457 109.203 108.800 -0.090 0.000 2.141 55 G HA2 -0.167 3.793 3.960 0.000 0.000 0.231 55 G HA3 -0.167 3.793 3.960 0.000 0.000 0.231 55 G C -0.124 174.818 174.900 0.070 0.000 0.984 55 G CA 0.310 45.390 45.100 -0.034 0.000 0.660 55 G HN 1.268 nan 8.290 nan 0.000 0.525 56 Y N -2.504 117.834 120.300 0.064 0.000 2.656 56 Y HA 0.824 5.374 4.550 0.000 0.000 0.334 56 Y C -0.737 175.201 175.900 0.063 0.000 1.179 56 Y CA -1.814 56.345 58.100 0.098 0.000 1.050 56 Y CB 1.065 39.565 38.460 0.067 0.000 1.308 56 Y HN 0.245 nan 8.280 nan 0.000 0.456 57 K N 1.921 122.434 120.400 0.188 0.000 2.601 57 K HA 0.522 4.842 4.320 0.000 0.000 0.249 57 K C -2.157 174.478 176.600 0.059 0.000 0.966 57 K CA -0.416 55.892 56.287 0.035 0.000 0.827 57 K CB 0.852 33.184 32.500 -0.280 0.000 1.178 57 K HN 0.622 nan 8.250 nan 0.000 0.437 58 F N 2.624 122.615 119.950 0.068 0.000 2.506 58 F HA 0.361 4.888 4.527 0.000 0.000 0.351 58 F C 1.250 176.991 175.800 -0.098 0.000 1.136 58 F CA 0.437 58.400 58.000 -0.062 0.000 1.298 58 F CB 0.910 39.868 39.000 -0.070 0.000 1.145 58 F HN 0.674 nan 8.300 nan 0.000 0.593 59 A N 2.558 125.315 122.820 -0.104 0.000 2.386 59 A HA 0.061 4.381 4.320 0.000 0.000 0.246 59 A C 1.601 179.182 177.584 -0.005 0.000 1.089 59 A CA -0.091 51.834 52.037 -0.185 0.000 0.790 59 A CB 0.016 18.699 19.000 -0.529 0.000 1.042 59 A HN 0.964 nan 8.150 nan 0.000 0.497 60 E N 0.842 121.032 120.200 -0.017 0.000 2.086 60 E HA -0.224 4.126 4.350 0.000 0.000 0.200 60 E C 1.696 178.216 176.600 -0.135 0.000 1.012 60 E CA 1.671 58.046 56.400 -0.042 0.000 0.812 60 E CB -0.359 29.327 29.700 -0.022 0.000 0.743 60 E HN 0.837 nan 8.360 nan 0.000 0.453 61 G N -1.163 107.450 108.800 -0.312 0.000 2.848 61 G HA2 -0.092 3.868 3.960 0.000 0.000 0.208 61 G HA3 -0.092 3.868 3.960 0.000 0.000 0.208 61 G C 0.426 174.914 174.900 -0.687 0.000 1.152 61 G CA -0.059 44.688 45.100 -0.590 0.000 0.789 61 G HN 0.206 nan 8.290 nan 0.000 0.531 62 F N 0.013 120.010 119.950 0.078 0.000 2.818 62 F HA 0.369 4.896 4.527 0.000 0.000 0.369 62 F C 0.947 176.767 175.800 0.034 0.000 1.327 62 F CA -0.629 57.464 58.000 0.155 0.000 1.211 62 F CB 1.210 40.290 39.000 0.133 0.000 1.036 62 F HN -0.166 nan 8.300 nan 0.000 0.510 63 K N 0.329 120.756 120.400 0.045 0.000 2.504 63 K HA 0.031 4.351 4.320 0.000 0.000 0.199 63 K C 0.043 176.509 176.600 -0.224 0.000 1.028 63 K CA 0.071 56.310 56.287 -0.080 0.000 1.164 63 K CB -0.254 32.214 32.500 -0.054 0.000 0.877 63 K HN 0.226 nan 8.250 nan 0.000 0.508 64 D N 1.630 121.821 120.400 -0.348 0.000 2.531 64 D HA -0.068 4.572 4.640 0.000 0.000 0.239 64 D C 1.040 176.968 176.300 -0.619 0.000 1.144 64 D CA 0.290 53.929 54.000 -0.601 0.000 0.869 64 D CB 0.982 41.127 40.800 -1.092 0.000 1.160 64 D HN 0.152 nan 8.370 nan 0.000 0.484 65 S N 4.003 119.467 115.700 -0.394 0.000 2.474 65 S HA -0.128 4.342 4.470 0.000 0.000 0.235 65 S C 1.643 176.070 174.600 -0.289 0.000 0.997 65 S CA 0.418 58.449 58.200 -0.282 0.000 0.949 65 S CB -0.025 63.069 63.200 -0.176 0.000 0.766 65 S HN 0.529 nan 8.310 nan 0.000 0.517 66 R N 0.152 120.407 120.500 -0.408 0.000 2.193 66 R HA 0.149 4.489 4.340 0.000 0.000 0.229 66 R C -0.120 176.092 176.300 -0.147 0.000 1.110 66 R CA 0.639 56.565 56.100 -0.290 0.000 0.988 66 R CB -0.218 29.896 30.300 -0.311 0.000 0.871 66 R HN 0.497 nan 8.270 nan 0.000 0.458 67 F N 0.444 120.217 119.950 -0.295 0.000 2.385 67 F HA 0.256 4.784 4.527 0.000 0.000 0.336 67 F C 0.815 176.365 175.800 -0.416 0.000 1.100 67 F CA -0.908 56.834 58.000 -0.431 0.000 1.116 67 F CB 1.491 39.946 39.000 -0.907 0.000 1.166 67 F HN -0.046 nan 8.300 nan 0.000 0.511 71 V N 5.022 125.067 119.914 0.219 0.000 2.444 71 V HA 0.795 4.916 4.120 0.000 0.000 0.294 71 V C -0.269 175.983 176.094 0.263 0.000 1.022 71 V CA -0.759 61.736 62.300 0.326 0.000 0.850 71 V CB 1.720 33.829 31.823 0.477 0.000 0.992 71 V HN 1.001 nan 8.190 nan 0.000 0.426 72 N N 1.830 120.674 118.700 0.240 0.000 3.522 72 N HA 0.332 5.072 4.740 0.000 0.000 0.328 72 N C 0.191 175.794 175.510 0.154 0.000 1.623 72 N CA -0.718 52.438 53.050 0.176 0.000 0.812 72 N CB 0.497 39.061 38.487 0.127 0.000 2.008 72 N HN 0.160 nan 8.380 nan 0.000 0.601 73 D N -0.888 119.575 120.400 0.105 0.000 2.310 73 D HA -0.061 4.579 4.640 0.000 0.000 0.212 73 D C 0.738 177.077 176.300 0.063 0.000 0.965 73 D CA 1.446 55.489 54.000 0.071 0.000 0.879 73 D CB 0.137 40.966 40.800 0.049 0.000 0.921 73 D HN 0.473 nan 8.370 nan 0.000 0.510 74 Q N -0.504 119.345 119.800 0.082 0.000 2.442 74 Q HA 0.151 4.491 4.340 0.000 0.000 0.228 74 Q C 0.251 176.318 176.000 0.111 0.000 0.902 74 Q CA 0.521 56.370 55.803 0.076 0.000 0.933 74 Q CB 0.816 29.593 28.738 0.064 0.000 1.071 74 Q HN -0.028 nan 8.270 nan 0.000 0.562 75 K N 0.114 120.606 120.400 0.152 0.000 2.207 75 K HA 0.347 4.667 4.320 0.000 0.000 0.255 75 K C -1.208 175.591 176.600 0.330 0.000 0.941 75 K CA -0.647 55.758 56.287 0.198 0.000 0.825 75 K CB 1.742 34.334 32.500 0.153 0.000 1.119 75 K HN -0.043 nan 8.250 nan 0.000 0.430 76 F N 2.545 122.598 119.950 0.172 0.000 2.564 76 F HA 0.229 4.756 4.527 0.000 0.000 0.329 76 F C -1.091 174.941 175.800 0.385 0.000 1.458 76 F CA -0.983 57.166 58.000 0.249 0.000 1.117 76 F CB 0.392 39.513 39.000 0.202 0.000 1.383 76 F HN 0.353 nan 8.300 nan 0.000 0.571 77 D N 2.590 123.043 120.400 0.088 0.000 2.177 77 D HA 0.302 4.943 4.640 0.000 0.000 0.247 77 D C -0.781 175.367 176.300 -0.254 0.000 1.063 77 D CA -0.147 53.866 54.000 0.022 0.000 0.867 77 D CB 2.360 43.168 40.800 0.013 0.000 1.168 77 D HN 0.296 nan 8.370 nan 0.000 0.445 78 L N 2.596 123.525 121.223 -0.491 0.000 2.275 78 L HA 0.378 4.718 4.340 0.000 0.000 0.288 78 L C -0.765 175.819 176.870 -0.476 0.000 1.046 78 L CA -0.255 54.150 54.840 -0.724 0.000 0.805 78 L CB 0.502 41.688 42.059 -1.455 0.000 1.193 78 L HN 0.251 nan 8.230 nan 0.000 0.426 79 N N 5.566 124.081 118.700 -0.309 0.000 2.362 79 N HA 0.673 5.414 4.740 0.000 0.000 0.298 79 N C -1.282 174.163 175.510 -0.108 0.000 1.048 79 N CA -0.544 52.390 53.050 -0.192 0.000 0.858 79 N CB 1.946 40.363 38.487 -0.117 0.000 1.218 79 N HN 0.481 nan 8.380 nan 0.000 0.488 80 I N 2.399 122.917 120.570 -0.087 0.000 2.466 80 I HA 0.385 4.556 4.170 0.000 0.000 0.289 80 I C -0.848 175.279 176.117 0.016 0.000 1.026 80 I CA -0.806 60.522 61.300 0.046 0.000 1.078 80 I CB 1.498 39.536 38.000 0.064 0.000 1.249 80 I HN 0.311 nan 8.210 nan 0.000 0.429 81 I N 4.632 125.216 120.570 0.024 0.000 2.359 81 I HA 0.365 4.535 4.170 0.000 0.000 0.294 81 I C 0.984 177.106 176.117 0.009 0.000 0.987 81 I CA -0.440 60.860 61.300 0.000 0.000 1.225 81 I CB 0.816 38.806 38.000 -0.017 0.000 1.366 81 I HN 0.876 nan 8.210 nan 0.000 0.466 82 G N 3.992 112.802 108.800 0.017 0.000 2.353 82 G HA2 -0.223 3.737 3.960 0.000 0.000 0.294 82 G HA3 -0.223 3.737 3.960 0.000 0.000 0.294 82 G C 0.369 175.308 174.900 0.064 0.000 1.077 82 G CA 0.458 45.574 45.100 0.028 0.000 1.098 82 G HN 0.770 nan 8.290 nan 0.000 0.511 83 T N -0.318 114.298 114.554 0.104 0.000 2.903 83 T HA 0.512 4.862 4.350 0.000 0.000 0.314 83 T C 0.932 175.767 174.700 0.226 0.000 1.078 83 T CA 0.413 62.627 62.100 0.191 0.000 1.114 83 T CB 0.294 69.293 68.868 0.217 0.000 0.987 83 T HN 0.597 nan 8.240 nan 0.000 0.548 84 R N 2.136 122.742 120.500 0.176 0.000 2.867 84 R HA 0.286 4.626 4.340 0.000 0.000 0.268 84 R C 0.962 176.970 176.300 -0.487 0.000 1.014 84 R CA -0.888 55.174 56.100 -0.062 0.000 0.946 84 R CB 1.060 31.327 30.300 -0.055 0.000 1.208 84 R HN 0.582 nan 8.270 nan 0.000 0.477 85 E N 0.995 120.667 120.200 -0.880 0.000 2.130 85 E HA -0.237 4.113 4.350 0.000 0.000 0.196 85 E C 1.030 177.349 176.600 -0.469 0.000 0.998 85 E CA 1.955 57.654 56.400 -1.168 0.000 0.806 85 E CB -0.029 29.293 29.700 -0.631 0.000 0.738 85 E HN 0.573 nan 8.360 nan 0.000 0.459 86 D N 0.180 120.446 120.400 -0.224 0.000 2.350 86 D HA -0.157 4.483 4.640 0.000 0.000 0.216 86 D C 0.434 176.734 176.300 0.000 0.000 0.968 86 D CA 0.685 54.646 54.000 -0.064 0.000 0.894 86 D CB -0.069 40.723 40.800 -0.014 0.000 0.909 86 D HN 0.162 nan 8.370 nan 0.000 0.520 87 D N 1.137 121.559 120.400 0.037 0.000 2.355 87 D HA 0.054 4.694 4.640 0.000 0.000 0.218 87 D C 1.253 177.643 176.300 0.150 0.000 1.004 87 D CA 0.198 54.281 54.000 0.138 0.000 0.880 87 D CB -0.039 40.900 40.800 0.232 0.000 0.911 87 D HN 0.222 nan 8.370 nan 0.000 0.528 88 G N -0.120 108.775 108.800 0.158 0.000 2.432 88 G HA2 0.425 4.385 3.960 0.000 0.000 0.239 88 G HA3 0.425 4.385 3.960 0.000 0.000 0.239 88 G C 0.547 175.152 174.900 -0.492 0.000 1.291 88 G CA 0.477 45.700 45.100 0.204 0.000 0.863 88 G HN 0.329 nan 8.290 nan 0.000 0.560 89 G N 0.940 109.193 108.800 -0.913 0.000 2.356 89 G HA2 0.340 4.300 3.960 0.000 0.000 0.266 89 G HA3 0.340 4.300 3.960 0.000 0.000 0.266 89 G C -1.234 173.219 174.900 -0.745 0.000 1.312 89 G CA -0.798 43.371 45.100 -1.552 0.000 0.922 89 G HN 0.692 nan 8.290 nan 0.000 0.480 90 E N -0.464 119.285 120.200 -0.751 0.000 2.222 90 E HA 0.567 4.917 4.350 0.000 0.000 0.267 90 E C -1.696 174.261 176.600 -1.072 0.000 0.884 90 E CA -0.531 55.519 56.400 -0.583 0.000 0.764 90 E CB 2.440 31.922 29.700 -0.364 0.000 1.169 90 E HN 0.420 nan 8.360 nan 0.000 0.413 91 Y N 1.635 121.513 120.300 -0.702 0.000 2.364 91 Y HA 0.433 4.983 4.550 0.000 0.000 0.340 91 Y C -0.687 175.107 175.900 -0.176 0.000 0.975 91 Y CA -0.984 56.824 58.100 -0.488 0.000 1.089 91 Y CB 1.030 39.320 38.460 -0.283 0.000 1.192 91 Y HN 0.391 nan 8.280 nan 0.000 0.454 92 F N 1.806 121.989 119.950 0.389 0.000 2.520 92 F HA 0.499 5.027 4.527 0.000 0.000 0.322 92 F C -0.292 175.590 175.800 0.136 0.000 1.103 92 F CA -1.608 56.460 58.000 0.114 0.000 0.926 92 F CB 1.094 39.820 39.000 -0.456 0.000 1.154 92 F HN 0.373 nan 8.300 nan 0.000 0.453 93 c N 2.671 121.218 118.600 -0.088 0.000 2.281 93 c HA 0.928 5.498 4.570 0.000 0.000 0.325 93 c C 0.202 174.380 174.090 0.147 0.000 1.282 93 c CA -0.012 56.058 56.329 -0.432 0.000 1.640 93 c CB -0.588 41.253 42.510 -1.114 0.000 2.288 93 c HN 1.029 nan 8.230 nan 0.000 0.507 94 G N 4.019 112.959 108.800 0.233 0.000 2.696 94 G HA2 0.569 4.529 3.960 0.000 0.000 0.295 94 G HA3 0.569 4.529 3.960 0.000 0.000 0.295 94 G C -1.982 172.875 174.900 -0.073 0.000 1.398 94 G CA -0.213 44.883 45.100 -0.006 0.000 0.920 94 G HN 0.800 nan 8.290 nan 0.000 0.492 95 E N 0.978 121.062 120.200 -0.193 0.000 2.165 95 E HA 0.462 4.812 4.350 0.000 0.000 0.266 95 E C -0.569 175.917 176.600 -0.189 0.000 0.889 95 E CA -0.599 55.705 56.400 -0.160 0.000 0.756 95 E CB 2.121 31.725 29.700 -0.160 0.000 1.131 95 E HN 0.222 nan 8.360 nan 0.000 0.411 96 V N 4.849 124.680 119.914 -0.137 0.000 2.529 96 V HA -0.010 4.110 4.120 0.000 0.000 0.292 96 V C 0.046 176.070 176.094 -0.117 0.000 1.028 96 V CA 0.564 62.784 62.300 -0.132 0.000 1.074 96 V CB 0.602 32.376 31.823 -0.081 0.000 0.958 96 V HN 0.695 nan 8.190 nan 0.000 0.481 97 E N 4.714 124.842 120.200 -0.120 0.000 2.402 97 E HA 0.594 4.944 4.350 0.000 0.000 0.244 97 E C 0.564 177.115 176.600 -0.081 0.000 0.945 97 E CA -0.135 56.206 56.400 -0.097 0.000 0.774 97 E CB 1.187 30.825 29.700 -0.103 0.000 1.296 97 E HN 0.813 nan 8.360 nan 0.000 0.414 98 G N 5.080 113.841 108.800 -0.065 0.000 2.620 98 G HA2 -0.475 3.485 3.960 0.000 0.000 0.315 98 G HA3 -0.475 3.485 3.960 0.000 0.000 0.315 98 G C 0.648 175.516 174.900 -0.053 0.000 1.179 98 G CA 0.705 45.773 45.100 -0.052 0.000 0.971 98 G HN 0.620 nan 8.290 nan 0.000 0.544 99 N N 1.396 120.065 118.700 -0.052 0.000 2.422 99 N HA 0.298 5.038 4.740 0.000 0.000 0.181 99 N C 0.681 176.155 175.510 -0.061 0.000 1.080 99 N CA 1.056 54.078 53.050 -0.047 0.000 0.893 99 N CB 0.298 38.762 38.487 -0.038 0.000 0.973 99 N HN 0.884 nan 8.380 nan 0.000 0.456 100 T N -2.418 112.086 114.554 -0.084 0.000 2.865 100 T HA 0.531 4.881 4.350 0.000 0.000 0.294 100 T C -0.809 173.787 174.700 -0.173 0.000 1.119 100 T CA -0.870 61.161 62.100 -0.115 0.000 1.007 100 T CB 2.065 70.869 68.868 -0.106 0.000 1.225 100 T HN -0.068 nan 8.240 nan 0.000 0.515 101 I N 0.326 120.737 120.570 -0.265 0.000 2.562 101 I HA 0.597 4.767 4.170 0.000 0.000 0.301 101 I C -0.659 175.153 176.117 -0.509 0.000 1.003 101 I CA -0.977 60.066 61.300 -0.429 0.000 1.127 101 I CB 1.463 39.081 38.000 -0.637 0.000 1.304 101 I HN 0.536 nan 8.210 nan 0.000 0.446 102 K N 6.927 127.046 120.400 -0.468 0.000 2.339 102 K HA 0.359 4.679 4.320 0.000 0.000 0.264 102 K C -1.675 174.685 176.600 -0.399 0.000 0.986 102 K CA -0.510 55.566 56.287 -0.353 0.000 0.866 102 K CB 0.936 33.320 32.500 -0.194 0.000 1.103 102 K HN 0.398 nan 8.250 nan 0.000 0.441 103 F N 1.502 121.386 119.950 -0.109 0.000 2.404 103 F HA 0.132 4.659 4.527 -0.000 0.000 0.345 103 F C 1.807 177.563 175.800 -0.073 0.000 1.110 103 F CA -0.268 57.673 58.000 -0.098 0.000 1.130 103 F CB 1.685 40.605 39.000 -0.133 0.000 1.129 103 F HN 0.549 nan 8.300 nan 0.000 0.500 104 T N -2.454 112.170 114.554 0.116 0.000 2.990 104 T HA 0.263 4.613 4.350 0.000 0.000 0.249 104 T C 0.358 175.099 174.700 0.068 0.000 1.039 104 T CA 0.515 62.647 62.100 0.053 0.000 1.036 104 T CB -0.056 68.815 68.868 0.005 0.000 0.994 104 T HN 0.526 nan 8.240 nan 0.000 0.489 105 S N -1.018 114.732 115.700 0.084 0.000 2.588 105 S HA 0.788 5.258 4.470 0.000 0.000 0.269 105 S C -0.658 174.051 174.600 0.182 0.000 1.157 105 S CA -0.435 57.835 58.200 0.116 0.000 0.824 105 S CB 1.587 64.853 63.200 0.110 0.000 1.126 105 S HN 0.954 nan 8.310 nan 0.000 0.464 106 G N -0.102 108.865 108.800 0.278 0.000 2.673 106 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 106 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 106 G C -1.600 173.520 174.900 0.366 0.000 1.450 106 G CA -0.562 44.789 45.100 0.418 0.000 0.837 106 G HN 0.816 nan 8.290 nan 0.000 0.505 107 T N 0.255 115.015 114.554 0.344 0.000 2.861 107 T HA 0.522 4.872 4.350 0.000 0.000 0.287 107 T C -0.133 174.655 174.700 0.147 0.000 1.003 107 T CA -0.610 61.629 62.100 0.232 0.000 0.977 107 T CB 1.888 70.866 68.868 0.182 0.000 0.996 107 T HN 0.579 nan 8.240 nan 0.000 0.448 108 R N 2.786 123.350 120.500 0.106 0.000 2.202 108 R HA 0.472 4.812 4.340 0.000 0.000 0.334 108 R C -1.034 175.305 176.300 0.065 0.000 1.036 108 R CA -0.721 55.438 56.100 0.098 0.000 0.878 108 R CB 0.166 30.544 30.300 0.130 0.000 1.067 108 R HN 0.337 nan 8.270 nan 0.000 0.457 109 L N 5.851 127.124 121.223 0.082 0.000 2.255 109 L HA 0.256 4.596 4.340 0.000 0.000 0.289 109 L C -0.809 176.162 176.870 0.168 0.000 1.046 109 L CA 0.234 55.095 54.840 0.035 0.000 0.816 109 L CB 1.164 43.234 42.059 0.018 0.000 1.197 109 L HN 0.670 nan 8.230 nan 0.000 0.427 110 Q N 3.208 123.039 119.800 0.052 0.000 2.413 110 Q HA 0.626 4.966 4.340 0.000 0.000 0.276 110 Q C -1.278 174.661 176.000 -0.101 0.000 1.099 110 Q CA -0.758 55.151 55.803 0.178 0.000 0.814 110 Q CB 1.976 30.794 28.738 0.133 0.000 1.379 110 Q HN 0.400 nan 8.270 nan 0.000 0.436 111 F N 0.000 120.005 119.950 0.091 0.000 2.286 111 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 111 F CA 0.000 58.029 58.000 0.048 0.000 1.383 111 F CB 0.000 39.035 39.000 0.058 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574