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 1osc_1_B DATA FIRST_RESID 6 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTEFVRSVHP YEVAEVIALP VEQGNPPYLH DATA SEQUENCE WVHQVTESV 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.912 175.900 0.019 0.000 1.272 6 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 6 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 7 V N 8.784 128.305 119.914 -0.656 0.000 2.385 7 V HA 0.362 4.482 4.120 0.001 0.000 0.269 7 V C -2.119 173.463 176.094 -0.854 0.000 1.043 7 V CA -1.857 60.135 62.300 -0.513 0.000 0.906 7 V CB 1.115 32.755 31.823 -0.306 0.000 0.995 7 V HN 0.584 nan 8.190 nan 0.000 0.467 8 P HA 0.205 nan 4.420 nan 0.000 0.263 8 P C 0.923 178.128 177.300 -0.159 0.000 1.195 8 P CA 1.283 64.243 63.100 -0.234 0.000 0.762 8 P CB 0.629 32.302 31.700 -0.045 0.000 0.799 9 G N 2.610 111.400 108.800 -0.017 0.000 2.175 9 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 9 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 9 G C 1.119 176.030 174.900 0.019 0.000 0.982 9 G CA 0.468 45.592 45.100 0.039 0.000 0.641 9 G HN 0.577 nan 8.290 nan 0.000 0.527 10 S N -1.292 114.371 115.700 -0.062 0.000 2.496 10 S HA 0.506 4.977 4.470 0.001 0.000 0.224 10 S C 0.926 175.601 174.600 0.126 0.000 0.996 10 S CA 0.864 59.058 58.200 -0.011 0.000 0.927 10 S CB 0.558 63.696 63.200 -0.103 0.000 0.774 10 S HN 0.856 nan 8.310 nan 0.000 0.524 11 V N 1.357 121.435 119.914 0.273 0.000 2.630 11 V HA 0.680 4.801 4.120 0.001 0.000 0.305 11 V C -0.175 176.018 176.094 0.165 0.000 1.046 11 V CA -0.506 61.926 62.300 0.220 0.000 0.934 11 V CB 1.817 33.792 31.823 0.253 0.000 1.003 11 V HN 0.367 nan 8.190 nan 0.000 0.451 12 S N 1.555 117.316 115.700 0.101 0.000 2.549 12 S HA 0.793 5.264 4.470 0.001 0.000 0.280 12 S C -0.512 174.118 174.600 0.050 0.000 1.109 12 S CA -0.422 57.828 58.200 0.084 0.000 0.905 12 S CB 1.891 65.130 63.200 0.065 0.000 1.081 12 S HN 1.046 nan 8.310 nan 0.000 0.477 13 A N 1.680 124.528 122.820 0.047 0.000 2.260 13 A HA 0.800 5.121 4.320 0.001 0.000 0.314 13 A C -0.080 177.460 177.584 -0.074 0.000 1.257 13 A CA -0.541 51.463 52.037 -0.055 0.000 0.871 13 A CB 0.260 19.230 19.000 -0.050 0.000 1.166 13 A HN 0.977 nan 8.150 nan 0.000 0.522 14 A N 2.292 125.018 122.820 -0.157 0.000 2.324 14 A HA 0.818 5.138 4.320 0.001 0.000 0.330 14 A C -0.937 176.503 177.584 -0.240 0.000 1.165 14 A CA -0.390 51.620 52.037 -0.045 0.000 0.813 14 A CB 0.368 19.359 19.000 -0.015 0.000 1.197 14 A HN 0.660 nan 8.150 nan 0.000 0.484 15 F N 1.276 121.239 119.950 0.023 0.000 2.443 15 F HA 0.602 5.130 4.527 0.001 0.000 0.335 15 F C 0.053 175.861 175.800 0.013 0.000 1.104 15 F CA -0.561 57.452 58.000 0.020 0.000 1.013 15 F CB 2.247 41.258 39.000 0.017 0.000 1.136 15 F HN 0.265 nan 8.300 nan 0.000 0.470 16 V N 1.542 121.566 119.914 0.183 0.000 2.686 16 V HA 0.553 4.673 4.120 0.001 0.000 0.306 16 V C -0.444 175.728 176.094 0.129 0.000 1.065 16 V CA -0.905 61.465 62.300 0.117 0.000 0.894 16 V CB 2.345 34.215 31.823 0.078 0.000 1.004 16 V HN 0.848 nan 8.190 nan 0.000 0.424 17 T N 0.546 115.170 114.554 0.117 0.000 2.895 17 T HA 0.769 5.120 4.350 0.001 0.000 0.283 17 T C -0.518 174.276 174.700 0.156 0.000 1.014 17 T CA -0.567 61.606 62.100 0.123 0.000 1.037 17 T CB 1.544 70.476 68.868 0.107 0.000 1.006 17 T HN 0.670 nan 8.240 nan 0.000 0.468 18 C N 3.637 122.980 119.300 0.071 0.000 2.797 18 C HA 0.575 5.036 4.460 0.001 0.000 0.306 18 C C -1.309 173.644 174.990 -0.062 0.000 1.207 18 C CA -1.389 57.573 59.018 -0.092 0.000 1.507 18 C CB 2.404 30.064 27.740 -0.132 0.000 2.028 18 C HN 0.715 nan 8.230 nan 0.000 0.475 19 P HA -0.115 nan 4.420 nan 0.000 0.215 19 P C -0.115 177.182 177.300 -0.006 0.000 1.153 19 P CA 1.884 64.985 63.100 0.002 0.000 0.853 19 P CB 0.123 31.782 31.700 -0.068 0.000 0.788 20 N N -1.955 116.711 118.700 -0.056 0.000 3.204 20 N HA 0.111 4.852 4.740 0.001 0.000 0.285 20 N C 0.491 175.977 175.510 -0.041 0.000 1.536 20 N CA -0.762 52.271 53.050 -0.030 0.000 0.832 20 N CB 0.215 38.689 38.487 -0.022 0.000 1.645 20 N HN -0.290 nan 8.380 nan 0.000 0.586 21 E N -0.618 119.568 120.200 -0.024 0.000 2.285 21 E HA -0.064 4.286 4.350 0.001 0.000 0.194 21 E C 1.252 177.834 176.600 -0.030 0.000 0.997 21 E CA 0.832 57.220 56.400 -0.020 0.000 0.845 21 E CB 0.160 29.855 29.700 -0.008 0.000 0.782 21 E HN 0.553 nan 8.360 nan 0.000 0.491 22 K N -0.115 120.263 120.400 -0.037 0.000 2.137 22 K HA -0.043 4.278 4.320 0.001 0.000 0.202 22 K C 1.832 178.397 176.600 -0.058 0.000 1.052 22 K CA 0.928 57.192 56.287 -0.038 0.000 0.961 22 K CB 0.157 32.637 32.500 -0.033 0.000 0.741 22 K HN 0.052 nan 8.250 nan 0.000 0.452 23 V N 1.798 121.657 119.914 -0.091 0.000 2.323 23 V HA -0.177 3.944 4.120 0.001 0.000 0.244 23 V C 2.525 178.548 176.094 -0.119 0.000 1.041 23 V CA 1.768 63.987 62.300 -0.135 0.000 1.025 23 V CB -0.559 31.127 31.823 -0.228 0.000 0.656 23 V HN 0.485 nan 8.190 nan 0.000 0.451 24 A N -0.090 122.668 122.820 -0.103 0.000 1.940 24 A HA -0.340 3.981 4.320 0.001 0.000 0.221 24 A C 2.264 179.832 177.584 -0.027 0.000 1.190 24 A CA 2.542 54.544 52.037 -0.059 0.000 0.647 24 A CB -0.476 18.505 19.000 -0.033 0.000 0.821 24 A HN 0.587 nan 8.150 nan 0.000 0.457 25 K N -0.921 119.465 120.400 -0.024 0.000 2.137 25 K HA -0.045 4.276 4.320 0.001 0.000 0.202 25 K C 1.986 178.586 176.600 -0.001 0.000 1.052 25 K CA 1.093 57.376 56.287 -0.007 0.000 0.961 25 K CB -0.134 32.362 32.500 -0.007 0.000 0.741 25 K HN 0.630 nan 8.250 nan 0.000 0.452 26 E N 1.037 121.230 120.200 -0.012 0.000 2.049 26 E HA -0.215 4.135 4.350 0.001 0.000 0.198 26 E C 1.979 178.600 176.600 0.036 0.000 1.007 26 E CA 1.385 57.787 56.400 0.003 0.000 0.809 26 E CB -0.185 29.505 29.700 -0.017 0.000 0.749 26 E HN 0.268 nan 8.360 nan 0.000 0.450 27 I N 0.825 121.409 120.570 0.023 0.000 2.353 27 I HA -0.207 3.964 4.170 0.001 0.000 0.248 27 I C 2.514 178.691 176.117 0.100 0.000 1.119 27 I CA 0.715 62.068 61.300 0.088 0.000 1.417 27 I CB -0.256 37.760 38.000 0.025 0.000 1.078 27 I HN 0.082 nan 8.210 nan 0.000 0.421 28 A N 1.050 123.898 122.820 0.048 0.000 1.902 28 A HA -0.192 4.129 4.320 0.001 0.000 0.217 28 A C 2.396 179.998 177.584 0.030 0.000 1.181 28 A CA 1.457 53.516 52.037 0.036 0.000 0.623 28 A CB -0.525 18.487 19.000 0.020 0.000 0.818 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 R N -0.591 119.925 120.500 0.027 0.000 2.096 29 R HA -0.041 4.300 4.340 0.001 0.000 0.235 29 R C 2.402 178.703 176.300 0.002 0.000 1.127 29 R CA 1.162 57.270 56.100 0.013 0.000 0.968 29 R CB -0.390 29.917 30.300 0.012 0.000 0.861 29 R HN 0.514 nan 8.270 nan 0.000 0.440 30 A N 0.830 123.667 122.820 0.030 0.000 1.929 30 A HA -0.094 4.226 4.320 0.001 0.000 0.216 30 A C 2.321 179.806 177.584 -0.166 0.000 1.176 30 A CA 1.406 53.430 52.037 -0.022 0.000 0.628 30 A CB -0.494 18.589 19.000 0.138 0.000 0.816 30 A HN 0.237 nan 8.150 nan 0.000 0.444 31 V N -0.878 118.989 119.914 -0.078 0.000 2.427 31 V HA -0.169 3.952 4.120 0.001 0.000 0.248 31 V C 2.359 178.368 176.094 -0.141 0.000 1.051 31 V CA 1.886 64.098 62.300 -0.147 0.000 1.048 31 V CB -1.612 30.206 31.823 -0.008 0.000 0.666 31 V HN 0.551 nan 8.190 nan 0.000 0.456 32 V N 0.552 120.416 119.914 -0.085 0.000 2.379 32 V HA -0.179 3.942 4.120 0.001 0.000 0.245 32 V C 2.676 178.710 176.094 -0.100 0.000 1.044 32 V CA 2.060 64.311 62.300 -0.082 0.000 1.036 32 V CB -1.130 30.672 31.823 -0.035 0.000 0.664 32 V HN 0.749 nan 8.190 nan 0.000 0.453 33 E N 1.479 121.622 120.200 -0.096 0.000 2.085 33 E HA -0.297 4.054 4.350 0.001 0.000 0.194 33 E C 2.067 178.588 176.600 -0.131 0.000 0.994 33 E CA 1.903 58.246 56.400 -0.094 0.000 0.801 33 E CB -0.453 29.198 29.700 -0.082 0.000 0.743 33 E HN 0.649 nan 8.360 nan 0.000 0.453 34 K N -0.307 119.976 120.400 -0.194 0.000 2.525 34 K HA 0.056 4.377 4.320 0.001 0.000 0.192 34 K C 0.056 176.535 176.600 -0.200 0.000 1.029 34 K CA 0.225 56.373 56.287 -0.233 0.000 1.029 34 K CB 0.293 32.559 32.500 -0.389 0.000 0.814 34 K HN 0.053 nan 8.250 nan 0.000 0.503 35 R N -0.591 119.802 120.500 -0.178 0.000 3.953 35 R HA -0.187 4.154 4.340 0.001 0.000 0.340 35 R C 0.773 176.962 176.300 -0.185 0.000 1.195 35 R CA 0.629 56.621 56.100 -0.180 0.000 0.929 35 R CB -2.915 27.280 30.300 -0.174 0.000 1.402 35 R HN 0.296 nan 8.270 nan 0.000 0.540 36 L N -0.900 120.212 121.223 -0.184 0.000 2.549 36 L HA 0.143 4.484 4.340 0.001 0.000 0.229 36 L C 1.106 177.898 176.870 -0.130 0.000 1.158 36 L CA 1.224 55.973 54.840 -0.151 0.000 0.842 36 L CB -0.141 41.833 42.059 -0.142 0.000 0.952 36 L HN 0.361 nan 8.230 nan 0.000 0.452 37 A N -1.654 121.079 122.820 -0.145 0.000 2.612 37 A HA 0.744 5.064 4.320 0.001 0.000 0.293 37 A C 0.080 177.557 177.584 -0.178 0.000 1.075 37 A CA 0.041 51.998 52.037 -0.133 0.000 0.680 37 A CB 0.954 19.908 19.000 -0.076 0.000 1.279 37 A HN -0.089 nan 8.150 nan 0.000 0.411 38 A N -0.504 122.191 122.820 -0.209 0.000 1.973 38 A HA 0.493 4.814 4.320 0.001 0.000 0.210 38 A C 0.961 178.517 177.584 -0.047 0.000 1.200 38 A CA 1.502 53.330 52.037 -0.349 0.000 0.707 38 A CB -0.734 17.896 19.000 -0.617 0.000 0.862 38 A HN 2.321 nan 8.150 nan 0.000 0.461 39 C N -3.080 116.261 119.300 0.068 0.000 3.288 39 C HA 0.766 5.227 4.460 0.001 0.000 0.318 39 C C -1.048 173.984 174.990 0.071 0.000 1.356 39 C CA -1.018 58.087 59.018 0.145 0.000 1.359 39 C CB 1.056 28.966 27.740 0.284 0.000 1.688 39 C HN 0.215 nan 8.230 nan 0.000 0.467 40 V N 2.699 122.645 119.914 0.053 0.000 2.577 40 V HA 0.503 4.624 4.120 0.001 0.000 0.303 40 V C -1.039 175.064 176.094 0.016 0.000 1.042 40 V CA -0.315 61.994 62.300 0.015 0.000 0.872 40 V CB 1.866 33.695 31.823 0.010 0.000 0.998 40 V HN 0.888 nan 8.190 nan 0.000 0.423 41 N N 5.079 123.774 118.700 -0.007 0.000 2.437 41 N HA 0.509 5.249 4.740 0.001 0.000 0.259 41 N C -0.865 174.647 175.510 0.004 0.000 0.983 41 N CA -0.352 52.698 53.050 0.000 0.000 0.937 41 N CB 2.336 40.820 38.487 -0.005 0.000 1.122 41 N HN 0.543 nan 8.380 nan 0.000 0.499 42 L N 3.212 124.443 121.223 0.014 0.000 2.276 42 L HA 0.477 4.817 4.340 0.001 0.000 0.286 42 L C 0.270 177.158 176.870 0.030 0.000 1.061 42 L CA -0.451 54.401 54.840 0.021 0.000 0.807 42 L CB 0.673 42.741 42.059 0.016 0.000 1.177 42 L HN 0.322 nan 8.230 nan 0.000 0.429 43 I N 5.826 126.423 120.570 0.045 0.000 2.371 43 I HA 0.303 4.474 4.170 0.001 0.000 0.282 43 I C -1.988 174.155 176.117 0.044 0.000 1.031 43 I CA -1.799 59.530 61.300 0.049 0.000 1.180 43 I CB 1.277 39.320 38.000 0.072 0.000 1.336 43 I HN 0.385 nan 8.210 nan 0.000 0.467 44 P HA 0.119 nan 4.420 nan 0.000 0.282 44 P C -0.526 176.793 177.300 0.031 0.000 1.287 44 P CA -0.109 63.008 63.100 0.028 0.000 0.792 44 P CB 0.651 32.363 31.700 0.020 0.000 1.163 45 Q N -1.768 118.049 119.800 0.029 0.000 2.457 45 Q HA -0.214 4.126 4.340 0.001 0.000 0.283 45 Q C 0.347 176.367 176.000 0.034 0.000 1.234 45 Q CA 0.472 56.293 55.803 0.029 0.000 0.877 45 Q CB -1.955 26.797 28.738 0.024 0.000 1.250 45 Q HN 0.539 nan 8.270 nan 0.000 0.481 46 I N -2.266 118.328 120.570 0.041 0.000 2.662 46 I HA 0.329 4.500 4.170 0.001 0.000 0.291 46 I C 0.031 176.178 176.117 0.049 0.000 1.046 46 I CA 0.303 61.630 61.300 0.044 0.000 1.361 46 I CB 1.632 39.663 38.000 0.051 0.000 1.429 46 I HN -0.087 nan 8.210 nan 0.000 0.558 47 T N 5.031 119.614 114.554 0.048 0.000 2.791 47 T HA 0.394 4.745 4.350 0.001 0.000 0.288 47 T C -0.339 174.402 174.700 0.069 0.000 0.999 47 T CA -0.414 61.719 62.100 0.055 0.000 0.952 47 T CB 0.886 69.778 68.868 0.041 0.000 0.938 47 T HN 0.685 nan 8.240 nan 0.000 0.444 48 S N 3.275 119.035 115.700 0.101 0.000 2.489 48 S HA 0.650 5.121 4.470 0.001 0.000 0.291 48 S C -0.304 174.426 174.600 0.217 0.000 1.151 48 S CA -0.713 57.575 58.200 0.147 0.000 1.082 48 S CB 0.474 63.764 63.200 0.150 0.000 1.019 48 S HN 0.543 nan 8.310 nan 0.000 0.492 49 I N 4.439 125.145 120.570 0.227 0.000 2.500 49 I HA 0.428 4.599 4.170 0.001 0.000 0.286 49 I C -1.383 174.856 176.117 0.203 0.000 1.063 49 I CA -0.737 60.638 61.300 0.124 0.000 1.062 49 I CB 1.359 39.386 38.000 0.046 0.000 1.223 49 I HN 0.748 nan 8.210 nan 0.000 0.435 50 Y N 2.868 123.164 120.300 -0.007 0.000 2.670 50 Y HA 0.624 5.174 4.550 0.001 0.000 0.334 50 Y C -0.922 175.001 175.900 0.038 0.000 1.185 50 Y CA -1.607 56.493 58.100 -0.000 0.000 1.053 50 Y CB 0.810 39.250 38.460 -0.033 0.000 1.298 50 Y HN 0.436 nan 8.280 nan 0.000 0.459 51 E N 0.851 121.092 120.200 0.069 0.000 2.283 51 E HA 0.416 4.766 4.350 0.001 0.000 0.278 51 E C -2.015 174.720 176.600 0.225 0.000 1.027 51 E CA -0.300 56.132 56.400 0.053 0.000 0.843 51 E CB 0.796 30.542 29.700 0.077 0.000 1.062 51 E HN 0.605 nan 8.360 nan 0.000 0.401 52 W N 4.966 126.207 121.300 -0.098 0.000 3.097 52 W HA 0.298 4.959 4.660 0.000 0.000 0.335 52 W C -0.828 175.672 176.519 -0.032 0.000 1.114 52 W CA -1.115 56.220 57.345 -0.017 0.000 1.231 52 W CB 1.018 30.485 29.460 0.011 0.000 1.388 52 W HN 0.587 nan 8.180 nan 0.000 0.485 53 K N 4.010 124.244 120.400 -0.276 0.000 3.148 53 K HA -0.208 4.113 4.320 0.001 0.000 0.267 53 K C 0.898 177.401 176.600 -0.161 0.000 0.996 53 K CA 1.172 57.250 56.287 -0.348 0.000 0.737 53 K CB -1.820 30.316 32.500 -0.606 0.000 1.308 53 K HN 1.457 nan 8.250 nan 0.000 0.470 54 G N -0.508 108.248 108.800 -0.073 0.000 2.302 54 G HA2 -0.394 3.567 3.960 0.001 0.000 0.263 54 G HA3 -0.394 3.567 3.960 0.001 0.000 0.263 54 G C 0.150 175.033 174.900 -0.029 0.000 0.995 54 G CA 1.238 46.313 45.100 -0.042 0.000 0.622 54 G HN 0.409 nan 8.290 nan 0.000 0.538 55 K N 0.025 120.407 120.400 -0.030 0.000 2.156 55 K HA 0.701 5.021 4.320 0.001 0.000 0.254 55 K C 0.461 177.041 176.600 -0.033 0.000 0.950 55 K CA -0.782 55.489 56.287 -0.026 0.000 0.849 55 K CB 1.489 33.971 32.500 -0.030 0.000 1.100 55 K HN 0.193 nan 8.250 nan 0.000 0.434 56 I N 3.795 124.333 120.570 -0.054 0.000 2.363 56 I HA 0.055 4.226 4.170 0.001 0.000 0.292 56 I C 0.342 176.373 176.117 -0.143 0.000 1.075 56 I CA -0.119 61.121 61.300 -0.101 0.000 1.333 56 I CB 0.380 38.340 38.000 -0.067 0.000 1.415 56 I HN 0.414 nan 8.210 nan 0.000 0.502 57 E N 6.758 126.778 120.200 -0.301 0.000 2.250 57 E HA 0.456 4.807 4.350 0.001 0.000 0.265 57 E C -0.616 175.815 176.600 -0.282 0.000 1.033 57 E CA -0.600 55.616 56.400 -0.307 0.000 0.888 57 E CB 1.732 31.188 29.700 -0.407 0.000 1.151 57 E HN 0.489 nan 8.360 nan 0.000 0.412 58 E N 1.545 121.675 120.200 -0.116 0.000 2.460 58 E HA 0.246 4.596 4.350 0.001 0.000 0.249 58 E C -1.241 175.379 176.600 0.033 0.000 0.962 58 E CA -0.406 55.983 56.400 -0.019 0.000 0.787 58 E CB 1.235 30.929 29.700 -0.009 0.000 1.341 58 E HN 0.258 nan 8.360 nan 0.000 0.407 59 D N 0.899 121.362 120.400 0.104 0.000 2.268 59 D HA 0.213 4.853 4.640 0.001 0.000 0.249 59 D C -0.357 175.998 176.300 0.092 0.000 1.008 59 D CA -0.437 53.628 54.000 0.108 0.000 0.939 59 D CB 1.997 42.894 40.800 0.160 0.000 1.170 59 D HN 0.108 nan 8.370 nan 0.000 0.468 60 S N 0.418 116.164 115.700 0.076 0.000 2.489 60 S HA 0.310 4.781 4.470 0.001 0.000 0.277 60 S C -0.360 174.285 174.600 0.074 0.000 1.230 60 S CA -0.313 57.925 58.200 0.063 0.000 1.053 60 S CB 0.445 63.673 63.200 0.048 0.000 0.955 60 S HN 0.259 nan 8.310 nan 0.000 0.488 61 E N 1.861 122.102 120.200 0.069 0.000 2.459 61 E HA 0.596 4.947 4.350 0.001 0.000 0.275 61 E C -1.531 175.100 176.600 0.053 0.000 0.987 61 E CA -0.959 55.484 56.400 0.072 0.000 0.828 61 E CB 1.909 31.667 29.700 0.097 0.000 1.428 61 E HN 0.389 nan 8.360 nan 0.000 0.457 62 V N 1.741 121.684 119.914 0.048 0.000 2.588 62 V HA 0.340 4.461 4.120 0.001 0.000 0.304 62 V C -1.024 175.107 176.094 0.061 0.000 1.042 62 V CA -0.812 61.513 62.300 0.042 0.000 0.877 62 V CB 1.655 33.489 31.823 0.018 0.000 0.996 62 V HN 0.427 nan 8.190 nan 0.000 0.425 63 L N 5.544 126.813 121.223 0.078 0.000 2.282 63 L HA 0.677 5.018 4.340 0.001 0.000 0.288 63 L C -0.319 176.615 176.870 0.106 0.000 1.033 63 L CA 0.057 54.968 54.840 0.118 0.000 0.807 63 L CB 1.330 43.483 42.059 0.157 0.000 1.209 63 L HN 0.666 nan 8.230 nan 0.000 0.423 64 M N 6.027 125.685 119.600 0.096 0.000 2.238 64 M HA 0.441 4.922 4.480 0.001 0.000 0.350 64 M C -0.550 175.718 176.300 -0.053 0.000 1.138 64 M CA -0.173 55.145 55.300 0.029 0.000 1.040 64 M CB 1.768 34.378 32.600 0.018 0.000 1.639 64 M HN 0.623 nan 8.290 nan 0.000 0.451 65 M N 4.947 124.454 119.600 -0.155 0.000 2.101 65 M HA 0.547 5.028 4.480 0.001 0.000 0.340 65 M C -1.674 174.456 176.300 -0.282 0.000 1.057 65 M CA -0.317 54.707 55.300 -0.460 0.000 0.984 65 M CB 0.665 33.004 32.600 -0.436 0.000 1.560 65 M HN 0.650 nan 8.290 nan 0.000 0.435 66 I N 4.827 125.216 120.570 -0.301 0.000 2.378 66 I HA 0.368 4.539 4.170 0.001 0.000 0.291 66 I C -0.707 175.350 176.117 -0.100 0.000 0.992 66 I CA -0.948 60.272 61.300 -0.134 0.000 1.154 66 I CB 1.704 39.653 38.000 -0.085 0.000 1.315 66 I HN 0.525 nan 8.210 nan 0.000 0.448 67 K N 3.866 124.250 120.400 -0.026 0.000 2.263 67 K HA 0.603 4.923 4.320 0.001 0.000 0.272 67 K C -0.406 176.175 176.600 -0.031 0.000 1.033 67 K CA -0.269 56.028 56.287 0.017 0.000 0.884 67 K CB 1.578 34.167 32.500 0.148 0.000 1.107 67 K HN 0.571 nan 8.250 nan 0.000 0.460 68 T N 1.050 115.581 114.554 -0.038 0.000 2.816 68 T HA 0.293 4.644 4.350 0.001 0.000 0.299 68 T C -1.186 173.487 174.700 -0.045 0.000 1.230 68 T CA -0.735 61.320 62.100 -0.076 0.000 1.007 68 T CB 0.861 69.684 68.868 -0.074 0.000 1.289 68 T HN 0.518 nan 8.240 nan 0.000 0.508 69 Q N 1.104 120.860 119.800 -0.073 0.000 2.392 69 Q HA 0.241 4.581 4.340 0.001 0.000 0.262 69 Q C 1.117 177.111 176.000 -0.009 0.000 1.003 69 Q CA -0.181 55.605 55.803 -0.028 0.000 0.888 69 Q CB 0.893 29.581 28.738 -0.084 0.000 1.260 69 Q HN 0.700 nan 8.270 nan 0.000 0.435 70 S N 0.810 116.524 115.700 0.023 0.000 2.382 70 S HA -0.175 4.295 4.470 0.001 0.000 0.228 70 S C 1.867 176.471 174.600 0.007 0.000 1.027 70 S CA 1.502 59.716 58.200 0.023 0.000 0.991 70 S CB -0.125 63.097 63.200 0.036 0.000 0.823 70 S HN 0.795 nan 8.310 nan 0.000 0.469 71 S N 1.016 116.714 115.700 -0.003 0.000 2.474 71 S HA 0.065 4.536 4.470 0.001 0.000 0.235 71 S C 1.288 175.873 174.600 -0.024 0.000 0.997 71 S CA 0.538 58.730 58.200 -0.012 0.000 0.949 71 S CB -0.239 62.951 63.200 -0.017 0.000 0.766 71 S HN 0.242 nan 8.310 nan 0.000 0.517 72 L N 1.240 122.443 121.223 -0.035 0.000 2.607 72 L HA 0.389 4.729 4.340 0.001 0.000 0.228 72 L C 1.931 178.789 176.870 -0.019 0.000 1.123 72 L CA 0.110 54.925 54.840 -0.042 0.000 0.890 72 L CB -0.429 41.585 42.059 -0.075 0.000 1.103 72 L HN 0.194 nan 8.230 nan 0.000 0.468 73 V N 0.640 120.551 119.914 -0.005 0.000 2.453 73 V HA -0.103 4.018 4.120 0.001 0.000 0.247 73 V C -0.198 175.905 176.094 0.015 0.000 1.048 73 V CA 1.472 63.777 62.300 0.008 0.000 1.049 73 V CB -1.135 30.698 31.823 0.018 0.000 0.672 73 V HN 0.297 nan 8.190 nan 0.000 0.457 74 P HA -0.134 nan 4.420 nan 0.000 0.215 74 P C 1.651 178.964 177.300 0.022 0.000 1.153 74 P CA 1.943 65.052 63.100 0.015 0.000 0.853 74 P CB -0.074 31.631 31.700 0.009 0.000 0.788 75 A N -0.742 122.088 122.820 0.016 0.000 1.929 75 A HA -0.104 4.217 4.320 0.001 0.000 0.216 75 A C 2.164 179.787 177.584 0.065 0.000 1.176 75 A CA 0.849 52.904 52.037 0.031 0.000 0.628 75 A CB -1.574 17.426 19.000 0.001 0.000 0.816 75 A HN 0.110 nan 8.150 nan 0.000 0.444 76 L N -0.319 120.932 121.223 0.047 0.000 1.990 76 L HA -0.210 4.130 4.340 0.001 0.000 0.213 76 L C 2.578 179.519 176.870 0.119 0.000 1.072 76 L CA 2.421 57.311 54.840 0.084 0.000 0.755 76 L CB -0.694 41.389 42.059 0.041 0.000 0.889 76 L HN 0.389 nan 8.230 nan 0.000 0.432 77 T N -0.785 113.809 114.554 0.067 0.000 2.746 77 T HA -0.239 4.112 4.350 0.001 0.000 0.267 77 T C 1.609 176.332 174.700 0.038 0.000 1.039 77 T CA 1.742 63.868 62.100 0.042 0.000 1.142 77 T CB -0.084 68.798 68.868 0.024 0.000 0.866 77 T HN 0.453 nan 8.240 nan 0.000 0.444 78 E N 0.549 120.782 120.200 0.055 0.000 2.106 78 E HA -0.100 4.251 4.350 0.001 0.000 0.192 78 E C 1.845 178.482 176.600 0.063 0.000 0.984 78 E CA 0.882 57.309 56.400 0.045 0.000 0.806 78 E CB -0.522 29.208 29.700 0.050 0.000 0.750 78 E HN 0.446 nan 8.360 nan 0.000 0.458 79 F N 0.973 120.918 119.950 -0.008 0.000 2.069 79 F HA -0.234 4.293 4.527 0.001 0.000 0.298 79 F C 2.008 177.811 175.800 0.005 0.000 1.113 79 F CA 1.817 59.813 58.000 -0.006 0.000 1.214 79 F CB -0.767 38.225 39.000 -0.014 0.000 0.978 79 F HN -0.026 nan 8.300 nan 0.000 0.474 80 V N 1.195 121.037 119.914 -0.119 0.000 2.250 80 V HA -0.411 3.710 4.120 0.001 0.000 0.253 80 V C 2.601 178.593 176.094 -0.169 0.000 1.065 80 V CA 2.549 64.758 62.300 -0.151 0.000 1.039 80 V CB -0.886 30.938 31.823 0.002 0.000 0.647 80 V HN 0.338 nan 8.190 nan 0.000 0.446 81 R N 0.441 120.871 120.500 -0.117 0.000 2.127 81 R HA -0.146 4.195 4.340 0.001 0.000 0.238 81 R C 2.545 178.778 176.300 -0.112 0.000 1.134 81 R CA 1.662 57.708 56.100 -0.091 0.000 0.975 81 R CB -0.454 29.812 30.300 -0.056 0.000 0.865 81 R HN 0.754 nan 8.270 nan 0.000 0.447 82 S N -0.146 115.436 115.700 -0.195 0.000 2.461 82 S HA -0.057 4.414 4.470 0.001 0.000 0.228 82 S C 1.867 176.324 174.600 -0.239 0.000 1.005 82 S CA 0.938 59.023 58.200 -0.192 0.000 0.942 82 S CB 0.129 63.223 63.200 -0.176 0.000 0.776 82 S HN 0.248 nan 8.310 nan 0.000 0.514 83 V N -2.283 117.426 119.914 -0.342 0.000 3.604 83 V HA 0.441 4.561 4.120 0.001 0.000 0.277 83 V C 0.552 176.537 176.094 -0.182 0.000 1.399 83 V CA -0.343 61.778 62.300 -0.299 0.000 1.034 83 V CB -1.289 30.250 31.823 -0.473 0.000 0.824 83 V HN 0.511 nan 8.190 nan 0.000 0.439 84 H N 2.098 121.033 119.070 -0.225 0.000 2.646 84 H HA 0.383 4.940 4.556 0.001 0.000 0.325 84 H C -1.365 173.862 175.328 -0.169 0.000 1.075 84 H CA -1.185 54.736 56.048 -0.210 0.000 1.421 84 H CB 1.791 31.433 29.762 -0.199 0.000 1.461 84 H HN 0.037 nan 8.280 nan 0.000 0.525 85 P HA -0.247 nan 4.420 nan 0.000 0.217 85 P C 0.661 178.046 177.300 0.142 0.000 1.151 85 P CA 1.269 64.298 63.100 -0.118 0.000 0.849 85 P CB 0.085 31.608 31.700 -0.295 0.000 0.787 86 Y N -0.584 119.875 120.300 0.265 0.000 2.242 86 Y HA -0.097 4.454 4.550 0.001 0.000 0.291 86 Y C 1.760 177.677 175.900 0.029 0.000 1.137 86 Y CA 0.419 58.582 58.100 0.105 0.000 1.181 86 Y CB -0.557 37.928 38.460 0.042 0.000 0.989 86 Y HN 0.008 nan 8.280 nan 0.000 0.527 87 E N -1.827 118.488 120.200 0.193 0.000 4.174 87 E HA -0.193 4.158 4.350 0.001 0.000 0.374 87 E C -0.174 176.461 176.600 0.058 0.000 0.582 87 E CA 1.050 57.508 56.400 0.096 0.000 1.359 87 E CB -1.605 28.150 29.700 0.092 0.000 1.820 87 E HN 0.213 nan 8.360 nan 0.000 0.388 88 V N 0.503 120.439 119.914 0.037 0.000 2.340 88 V HA 0.711 4.832 4.120 0.001 0.000 0.277 88 V C -0.311 175.742 176.094 -0.069 0.000 1.017 88 V CA 0.214 62.502 62.300 -0.019 0.000 0.820 88 V CB 0.949 32.760 31.823 -0.019 0.000 1.028 88 V HN 0.288 nan 8.190 nan 0.000 0.436 89 A N 5.237 127.964 122.820 -0.155 0.000 2.363 89 A HA 0.604 4.924 4.320 0.001 0.000 0.270 89 A C 0.283 177.740 177.584 -0.211 0.000 1.121 89 A CA -0.309 51.511 52.037 -0.362 0.000 0.800 89 A CB 0.367 18.980 19.000 -0.645 0.000 1.052 89 A HN 1.092 nan 8.150 nan 0.000 0.493 90 E N 1.739 121.830 120.200 -0.181 0.000 2.070 90 E HA 0.450 4.801 4.350 0.001 0.000 0.282 90 E C -1.166 175.404 176.600 -0.049 0.000 1.104 90 E CA -0.443 55.906 56.400 -0.085 0.000 0.876 90 E CB 0.701 30.364 29.700 -0.061 0.000 1.055 90 E HN 0.188 nan 8.360 nan 0.000 0.401 91 V N 5.976 125.876 119.914 -0.024 0.000 2.531 91 V HA 0.468 4.589 4.120 0.001 0.000 0.301 91 V C -0.140 175.984 176.094 0.049 0.000 1.034 91 V CA -0.770 61.544 62.300 0.023 0.000 0.865 91 V CB 0.897 32.723 31.823 0.005 0.000 0.995 91 V HN 0.757 nan 8.190 nan 0.000 0.424 92 I N 1.692 122.326 120.570 0.106 0.000 2.828 92 I HA 1.064 5.234 4.170 0.001 0.000 0.302 92 I C -0.347 175.872 176.117 0.170 0.000 1.101 92 I CA -0.986 60.383 61.300 0.114 0.000 1.031 92 I CB 2.440 40.496 38.000 0.093 0.000 1.231 92 I HN 0.623 nan 8.210 nan 0.000 0.427 93 A N 4.940 127.839 122.820 0.133 0.000 2.398 93 A HA 0.871 5.192 4.320 0.001 0.000 0.301 93 A C -1.527 176.135 177.584 0.131 0.000 1.041 93 A CA -0.454 51.665 52.037 0.137 0.000 0.711 93 A CB 1.445 20.493 19.000 0.080 0.000 1.240 93 A HN 0.583 nan 8.150 nan 0.000 0.420 94 L N 3.679 125.000 121.223 0.163 0.000 2.341 94 L HA 0.595 4.935 4.340 0.001 0.000 0.278 94 L C -2.205 174.740 176.870 0.125 0.000 1.005 94 L CA -1.596 53.332 54.840 0.146 0.000 0.818 94 L CB 1.925 44.107 42.059 0.205 0.000 1.259 94 L HN 0.494 nan 8.230 nan 0.000 0.418 95 P HA 0.137 nan 4.420 nan 0.000 0.280 95 P C -0.660 176.719 177.300 0.131 0.000 1.244 95 P CA -0.291 62.874 63.100 0.108 0.000 0.784 95 P CB 1.210 32.962 31.700 0.087 0.000 0.913 96 V N 4.853 124.866 119.914 0.164 0.000 2.427 96 V HA 0.023 4.144 4.120 0.001 0.000 0.268 96 V C 1.664 177.923 176.094 0.276 0.000 1.046 96 V CA 0.356 62.767 62.300 0.185 0.000 0.970 96 V CB 0.372 32.295 31.823 0.166 0.000 1.001 96 V HN 0.552 nan 8.190 nan 0.000 0.476 97 E N 3.299 123.626 120.200 0.212 0.000 2.318 97 E HA 0.092 4.442 4.350 0.001 0.000 0.193 97 E C 0.333 177.126 176.600 0.321 0.000 0.998 97 E CA 0.531 57.072 56.400 0.235 0.000 0.859 97 E CB 0.559 30.338 29.700 0.132 0.000 0.812 97 E HN 0.774 nan 8.360 nan 0.000 0.492 98 Q N -1.581 118.342 119.800 0.206 0.000 2.575 98 Q HA 0.612 4.953 4.340 0.001 0.000 0.290 98 Q C -0.524 175.450 176.000 -0.044 0.000 0.963 98 Q CA -0.606 55.264 55.803 0.111 0.000 0.783 98 Q CB 2.670 31.459 28.738 0.085 0.000 1.467 98 Q HN 0.130 nan 8.270 nan 0.000 0.402 99 G N 0.402 109.151 108.800 -0.085 0.000 2.320 99 G HA2 0.079 4.040 3.960 0.001 0.000 0.296 99 G HA3 0.079 4.040 3.960 0.001 0.000 0.296 99 G C -1.744 173.123 174.900 -0.054 0.000 1.306 99 G CA -1.043 44.000 45.100 -0.095 0.000 0.836 99 G HN 0.573 nan 8.290 nan 0.000 0.517 100 N N 1.286 119.980 118.700 -0.010 0.000 2.423 100 N HA 0.179 4.919 4.740 0.001 0.000 0.275 100 N C -1.249 174.303 175.510 0.070 0.000 1.283 100 N CA -1.220 51.854 53.050 0.039 0.000 0.932 100 N CB 1.222 39.748 38.487 0.064 0.000 1.185 100 N HN 0.067 nan 8.380 nan 0.000 0.483 101 P HA -0.154 nan 4.420 nan 0.000 0.215 101 P C -1.536 175.836 177.300 0.120 0.000 1.157 101 P CA 1.300 64.443 63.100 0.072 0.000 0.874 101 P CB -0.554 31.186 31.700 0.067 0.000 0.790 102 P HA -0.183 nan 4.420 nan 0.000 0.220 102 P C 1.559 178.996 177.300 0.228 0.000 1.148 102 P CA 1.220 64.421 63.100 0.168 0.000 0.803 102 P CB -0.476 31.291 31.700 0.111 0.000 0.782 103 Y N 0.937 121.296 120.300 0.099 0.000 2.145 103 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 103 Y C 2.155 178.190 175.900 0.225 0.000 1.145 103 Y CA 1.341 59.526 58.100 0.143 0.000 1.148 103 Y CB -1.049 37.443 38.460 0.052 0.000 0.981 103 Y HN -0.274 nan 8.280 nan 0.000 0.507 104 L N 0.186 121.409 121.223 -0.000 0.000 2.012 104 L HA -0.246 4.094 4.340 0.001 0.000 0.210 104 L C 2.481 179.371 176.870 0.033 0.000 1.073 104 L CA 2.341 57.135 54.840 -0.076 0.000 0.748 104 L CB -1.896 40.069 42.059 -0.158 0.000 0.891 104 L HN 0.421 nan 8.230 nan 0.000 0.431 105 H N -1.864 117.238 119.070 0.053 0.000 2.321 105 H HA -0.310 4.247 4.556 0.001 0.000 0.295 105 H C 2.089 177.466 175.328 0.083 0.000 1.102 105 H CA 2.536 58.629 56.048 0.074 0.000 1.266 105 H CB -0.422 29.383 29.762 0.071 0.000 1.363 105 H HN 0.421 nan 8.280 nan 0.000 0.492 106 W N 0.304 121.506 121.300 -0.164 0.000 2.358 106 W HA -0.169 4.492 4.660 0.001 0.000 0.303 106 W C 2.218 178.579 176.519 -0.263 0.000 1.208 106 W CA 1.867 59.081 57.345 -0.218 0.000 1.274 106 W CB -0.710 28.654 29.460 -0.159 0.000 1.138 106 W HN 0.052 nan 8.180 nan 0.000 0.515 107 V N 0.689 120.351 119.914 -0.420 0.000 2.392 107 V HA -0.367 3.753 4.120 0.001 0.000 0.249 107 V C 2.633 178.449 176.094 -0.463 0.000 1.059 107 V CA 2.400 64.339 62.300 -0.601 0.000 1.051 107 V CB -1.244 30.339 31.823 -0.400 0.000 0.658 107 V HN 0.389 nan 8.190 nan 0.000 0.455 108 H N 0.039 118.891 119.070 -0.364 0.000 2.389 108 H HA -0.111 4.446 4.556 0.001 0.000 0.299 108 H C 2.302 177.421 175.328 -0.348 0.000 1.081 108 H CA 1.984 57.862 56.048 -0.282 0.000 1.345 108 H CB 0.142 29.808 29.762 -0.159 0.000 1.393 108 H HN 0.534 nan 8.280 nan 0.000 0.520 109 Q N 0.233 119.846 119.800 -0.312 0.000 1.990 109 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 109 Q C 2.468 178.252 176.000 -0.359 0.000 0.980 109 Q CA 1.953 57.578 55.803 -0.296 0.000 0.832 109 Q CB -0.053 28.498 28.738 -0.310 0.000 0.897 109 Q HN 0.459 nan 8.270 nan 0.000 0.427 110 V N -2.733 116.843 119.914 -0.563 0.000 3.444 110 V HA -0.014 4.106 4.120 0.001 0.000 0.271 110 V C 1.410 177.249 176.094 -0.424 0.000 1.188 110 V CA 1.679 63.667 62.300 -0.520 0.000 1.168 110 V CB 0.114 31.458 31.823 -0.798 0.000 0.810 110 V HN 0.194 nan 8.190 nan 0.000 0.500 111 T N -0.974 113.323 114.554 -0.428 0.000 2.975 111 T HA 0.214 4.564 4.350 0.001 0.000 0.257 111 T C 0.794 175.301 174.700 -0.322 0.000 1.003 111 T CA -0.206 61.681 62.100 -0.355 0.000 0.932 111 T CB 0.021 68.663 68.868 -0.378 0.000 1.087 111 T HN 0.550 nan 8.240 nan 0.000 0.512 112 E N 1.339 121.324 120.200 -0.359 0.000 2.391 112 E HA 0.194 4.545 4.350 0.001 0.000 0.255 112 E C 0.044 176.534 176.600 -0.183 0.000 1.187 112 E CA 0.113 56.326 56.400 -0.312 0.000 0.941 112 E CB 0.798 30.306 29.700 -0.319 0.000 1.010 112 E HN 0.149 nan 8.360 nan 0.000 0.458 113 S N -0.010 115.608 115.700 -0.136 0.000 3.305 113 S HA -0.153 4.317 4.470 0.001 0.000 0.392 113 S C -0.303 174.250 174.600 -0.079 0.000 0.833 113 S CA 0.043 58.192 58.200 -0.086 0.000 1.355 113 S CB -0.616 62.549 63.200 -0.058 0.000 1.105 113 S HN 0.357 nan 8.310 nan 0.000 0.614 114 V N 0.000 119.869 119.914 -0.076 0.000 2.409 114 V HA 0.000 4.120 4.120 0.001 0.000 0.244 114 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 114 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556