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 1yl3_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MFAIIQTGGK QYRVSEGDVI RVESLQGEAG DKVELKALFV GGEQTVFGED DATA SEQUENCE AGKYTVQAEV VEHGRGKKIY IRKYKSGVQY RRRTGHRQNF TAIKILGIQG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.651 176.300 0.584 0.000 1.140 1 M CA 0.000 55.526 55.300 0.378 0.000 0.988 1 M CB 0.000 32.779 32.600 0.299 0.000 1.302 2 F N 1.416 121.399 119.950 0.056 0.000 2.477 2 F HA 0.864 5.391 4.527 -0.000 0.000 0.335 2 F C 0.196 176.075 175.800 0.131 0.000 1.130 2 F CA -1.473 56.568 58.000 0.069 0.000 0.948 2 F CB 1.572 40.600 39.000 0.046 0.000 1.154 2 F HN 0.139 nan 8.300 nan 0.000 0.439 3 A N 3.984 126.988 122.820 0.308 0.000 2.423 3 A HA 0.929 5.249 4.320 -0.000 0.000 0.304 3 A C -1.043 176.936 177.584 0.659 0.000 1.104 3 A CA -0.703 51.588 52.037 0.424 0.000 0.757 3 A CB 1.365 20.481 19.000 0.193 0.000 1.313 3 A HN 0.622 nan 8.150 nan 0.000 0.423 4 I N 2.595 123.643 120.570 0.796 0.000 2.437 4 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 4 I C -0.332 176.094 176.117 0.514 0.000 1.028 4 I CA -0.260 61.520 61.300 0.801 0.000 1.142 4 I CB 0.931 39.217 38.000 0.476 0.000 1.266 4 I HN 0.547 nan 8.210 nan 0.000 0.461 5 I N 3.308 123.498 120.570 -0.634 0.000 2.956 5 I HA 0.220 4.390 4.170 -0.000 0.000 0.233 5 I C 0.534 176.524 176.117 -0.211 0.000 1.054 5 I CA 0.753 61.853 61.300 -0.335 0.000 1.456 5 I CB -0.121 37.421 38.000 -0.764 0.000 1.297 5 I HN 0.541 nan 8.210 nan 0.000 0.448 6 Q N -0.144 119.462 119.800 -0.322 0.000 3.131 6 Q HA 0.104 4.444 4.340 -0.000 0.000 0.171 6 Q C -0.887 175.104 176.000 -0.015 0.000 0.976 6 Q CA 0.302 56.097 55.803 -0.015 0.000 1.057 6 Q CB -0.655 28.101 28.738 0.029 0.000 2.042 6 Q HN 0.534 nan 8.270 nan 0.000 0.610 7 T N -2.853 111.723 114.554 0.037 0.000 3.435 7 T HA 0.561 4.911 4.350 -0.000 0.000 0.344 7 T C 0.487 175.203 174.700 0.027 0.000 1.211 7 T CA 0.362 62.474 62.100 0.020 0.000 1.104 7 T CB 1.541 70.421 68.868 0.020 0.000 1.196 7 T HN 1.622 nan 8.240 nan 0.000 0.471 8 G N 1.621 110.431 108.800 0.017 0.000 2.318 8 G HA2 0.310 4.270 3.960 -0.000 0.000 0.272 8 G HA3 0.310 4.270 3.960 -0.000 0.000 0.272 8 G C 1.024 175.941 174.900 0.028 0.000 0.845 8 G CA 0.957 46.069 45.100 0.020 0.000 1.153 8 G HN 2.430 nan 8.290 nan 0.000 0.460 9 G N -1.389 107.431 108.800 0.032 0.000 2.343 9 G HA2 0.071 4.031 3.960 -0.000 0.000 0.465 9 G HA3 0.071 4.031 3.960 -0.000 0.000 0.465 9 G C 0.438 175.372 174.900 0.056 0.000 1.282 9 G CA 0.251 45.374 45.100 0.039 0.000 0.996 9 G HN 0.437 nan 8.290 nan 0.000 0.521 10 K N -0.233 120.206 120.400 0.065 0.000 2.029 10 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 10 K C 1.476 178.165 176.600 0.148 0.000 1.042 10 K CA 1.163 57.510 56.287 0.100 0.000 0.949 10 K CB -0.202 32.348 32.500 0.083 0.000 0.740 10 K HN 0.612 nan 8.250 nan 0.000 0.442 11 Q N -0.728 119.130 119.800 0.096 0.000 2.331 11 Q HA -0.259 4.081 4.340 -0.000 0.000 0.269 11 Q C -0.943 175.117 176.000 0.099 0.000 1.089 11 Q CA 0.818 56.665 55.803 0.072 0.000 0.964 11 Q CB -1.502 27.279 28.738 0.072 0.000 1.398 11 Q HN 0.326 nan 8.270 nan 0.000 0.545 12 Y N -0.574 119.734 120.300 0.013 0.000 2.499 12 Y HA 0.635 5.185 4.550 -0.000 0.000 0.347 12 Y C -0.071 175.848 175.900 0.032 0.000 0.987 12 Y CA -1.028 57.085 58.100 0.022 0.000 1.044 12 Y CB 1.528 40.015 38.460 0.045 0.000 1.245 12 Y HN -0.006 nan 8.280 nan 0.000 0.461 13 R N 3.350 123.279 120.500 -0.951 0.000 3.076 13 R HA 0.268 4.608 4.340 -0.000 0.000 0.293 13 R C -2.477 173.295 176.300 -0.880 0.000 0.724 13 R CA -0.162 55.660 56.100 -0.464 0.000 0.919 13 R CB -0.597 29.616 30.300 -0.146 0.000 1.493 13 R HN 0.514 nan 8.270 nan 0.000 0.391 14 V N 0.613 119.941 119.914 -0.977 0.000 3.226 14 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 14 V C 0.505 176.512 176.094 -0.145 0.000 1.336 14 V CA 0.126 62.094 62.300 -0.554 0.000 1.066 14 V CB 2.277 33.741 31.823 -0.597 0.000 1.087 14 V HN 0.754 nan 8.190 nan 0.000 0.451 15 S N -0.255 115.321 115.700 -0.206 0.000 5.096 15 S HA 0.249 4.719 4.470 -0.000 0.000 0.162 15 S C 0.565 175.097 174.600 -0.113 0.000 1.106 15 S CA 0.578 58.688 58.200 -0.150 0.000 1.330 15 S CB 0.517 63.541 63.200 -0.293 0.000 1.881 15 S HN 0.709 nan 8.310 nan 0.000 0.584 16 E N 0.568 120.674 120.200 -0.156 0.000 2.550 16 E HA 0.264 4.614 4.350 -0.000 0.000 0.206 16 E C 0.814 177.353 176.600 -0.102 0.000 0.845 16 E CA 0.260 56.604 56.400 -0.095 0.000 1.461 16 E CB 0.344 30.004 29.700 -0.067 0.000 1.452 16 E HN 0.540 nan 8.360 nan 0.000 0.780 17 G N 4.484 113.191 108.800 -0.155 0.000 2.687 17 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.288 17 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.288 17 G C 0.038 174.868 174.900 -0.117 0.000 0.713 17 G CA -0.126 44.894 45.100 -0.133 0.000 2.023 17 G HN 0.168 nan 8.290 nan 0.000 0.529 18 D N 1.123 121.477 120.400 -0.077 0.000 3.061 18 D HA -0.146 4.494 4.640 -0.000 0.000 0.226 18 D C 0.011 176.268 176.300 -0.072 0.000 1.168 18 D CA 0.191 54.157 54.000 -0.057 0.000 0.822 18 D CB 0.584 41.365 40.800 -0.032 0.000 1.152 18 D HN 0.058 nan 8.370 nan 0.000 0.555 19 V N 5.347 125.212 119.914 -0.081 0.000 2.288 19 V HA 0.133 4.253 4.120 -0.000 0.000 0.266 19 V C 1.048 177.106 176.094 -0.060 0.000 1.048 19 V CA -1.033 61.211 62.300 -0.093 0.000 0.842 19 V CB -0.056 31.682 31.823 -0.141 0.000 1.064 19 V HN 0.437 nan 8.190 nan 0.000 0.472 20 I N 4.612 125.148 120.570 -0.057 0.000 3.281 20 I HA -0.148 4.022 4.170 -0.000 0.000 0.346 20 I C 0.653 176.759 176.117 -0.019 0.000 1.154 20 I CA 0.976 62.253 61.300 -0.037 0.000 1.507 20 I CB -0.190 37.772 38.000 -0.062 0.000 1.263 20 I HN 0.490 nan 8.210 nan 0.000 0.515 21 R N 4.192 124.693 120.500 0.002 0.000 2.698 21 R HA 0.513 4.853 4.340 -0.000 0.000 0.275 21 R C -0.674 175.640 176.300 0.025 0.000 1.001 21 R CA -1.105 55.002 56.100 0.011 0.000 0.896 21 R CB 1.788 32.092 30.300 0.007 0.000 1.218 21 R HN 0.436 nan 8.270 nan 0.000 0.462 22 V N 1.523 121.456 119.914 0.032 0.000 3.413 22 V HA -0.221 3.899 4.120 -0.000 0.000 0.266 22 V C 1.139 177.256 176.094 0.038 0.000 1.461 22 V CA 0.934 63.261 62.300 0.045 0.000 1.470 22 V CB 0.022 31.869 31.823 0.041 0.000 1.057 22 V HN 0.589 nan 8.190 nan 0.000 0.525 23 E N 0.649 120.877 120.200 0.046 0.000 2.366 23 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 23 E C -0.079 176.533 176.600 0.019 0.000 1.051 23 E CA 0.504 56.925 56.400 0.034 0.000 0.884 23 E CB 1.110 30.833 29.700 0.038 0.000 1.006 23 E HN 0.843 nan 8.360 nan 0.000 0.417 24 S N 2.288 117.993 115.700 0.009 0.000 2.680 24 S HA 0.168 4.638 4.470 -0.000 0.000 0.153 24 S C -0.296 174.304 174.600 0.001 0.000 1.224 24 S CA -0.623 57.576 58.200 -0.002 0.000 1.197 24 S CB -0.503 62.683 63.200 -0.023 0.000 1.634 24 S HN 0.377 nan 8.310 nan 0.000 0.422 25 L N 2.299 123.528 121.223 0.009 0.000 2.449 25 L HA 0.290 4.630 4.340 -0.000 0.000 0.266 25 L C 1.131 178.008 176.870 0.012 0.000 1.321 25 L CA 0.400 55.247 54.840 0.012 0.000 1.194 25 L CB -0.735 41.331 42.059 0.012 0.000 1.384 25 L HN 0.732 nan 8.230 nan 0.000 0.438 26 Q N 0.303 120.111 119.800 0.013 0.000 1.835 26 Q HA 0.033 4.373 4.340 -0.000 0.000 0.166 26 Q C 1.528 177.541 176.000 0.023 0.000 0.676 26 Q CA 0.476 56.288 55.803 0.015 0.000 0.752 26 Q CB 0.258 29.001 28.738 0.009 0.000 1.193 26 Q HN 0.662 nan 8.270 nan 0.000 0.372 27 G N 0.020 108.832 108.800 0.020 0.000 2.728 27 G HA2 0.125 4.085 3.960 -0.000 0.000 0.203 27 G HA3 0.125 4.085 3.960 -0.000 0.000 0.203 27 G C 0.527 175.477 174.900 0.084 0.000 1.073 27 G CA -0.017 45.108 45.100 0.042 0.000 0.778 27 G HN 0.052 nan 8.290 nan 0.000 0.553 28 E N 0.066 120.289 120.200 0.037 0.000 4.494 28 E HA 0.253 4.603 4.350 -0.000 0.000 0.580 28 E C 1.994 178.656 176.600 0.103 0.000 0.917 28 E CA 0.343 56.783 56.400 0.067 0.000 3.932 28 E CB -0.041 29.676 29.700 0.028 0.000 2.079 28 E HN 0.309 nan 8.360 nan 0.000 0.319 29 A N -0.346 122.518 122.820 0.073 0.000 1.345 29 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 29 A C 1.430 179.055 177.584 0.068 0.000 0.343 29 A CA 1.804 53.875 52.037 0.056 0.000 1.095 29 A CB -2.732 16.294 19.000 0.044 0.000 1.469 29 A HN 0.828 nan 8.150 nan 0.000 0.722 30 G N 0.808 109.666 108.800 0.096 0.000 2.118 30 G HA2 0.296 4.256 3.960 -0.000 0.000 0.268 30 G HA3 0.296 4.256 3.960 -0.000 0.000 0.268 30 G C 0.096 175.024 174.900 0.046 0.000 1.006 30 G CA 0.899 46.037 45.100 0.062 0.000 1.066 30 G HN 0.752 nan 8.290 nan 0.000 0.388 31 D N 1.319 121.721 120.400 0.003 0.000 1.864 31 D HA -0.029 4.611 4.640 -0.000 0.000 0.255 31 D C 1.259 177.536 176.300 -0.037 0.000 1.119 31 D CA 0.354 54.356 54.000 0.004 0.000 0.941 31 D CB 0.175 40.970 40.800 -0.008 0.000 1.300 31 D HN 0.337 nan 8.370 nan 0.000 0.485 32 K N 0.133 120.508 120.400 -0.041 0.000 2.166 32 K HA 0.060 4.380 4.320 -0.000 0.000 0.258 32 K C -1.015 175.477 176.600 -0.180 0.000 1.207 32 K CA 0.131 56.379 56.287 -0.065 0.000 1.227 32 K CB -0.600 31.873 32.500 -0.045 0.000 0.872 32 K HN 0.052 nan 8.250 nan 0.000 0.426 33 V N 2.280 121.963 119.914 -0.385 0.000 3.102 33 V HA 0.255 4.375 4.120 -0.000 0.000 0.312 33 V C -0.421 175.195 176.094 -0.797 0.000 1.135 33 V CA -1.088 60.724 62.300 -0.814 0.000 1.022 33 V CB 2.369 33.388 31.823 -1.339 0.000 1.056 33 V HN 0.548 nan 8.190 nan 0.000 0.436 34 E N 1.749 121.716 120.200 -0.388 0.000 2.191 34 E HA 0.742 5.092 4.350 -0.000 0.000 0.278 34 E C -1.272 175.564 176.600 0.393 0.000 0.972 34 E CA -0.390 56.042 56.400 0.053 0.000 0.804 34 E CB 2.286 31.987 29.700 0.002 0.000 1.110 34 E HN 0.392 nan 8.360 nan 0.000 0.394 35 L N 2.156 123.635 121.223 0.426 0.000 2.445 35 L HA 0.408 4.748 4.340 -0.000 0.000 0.262 35 L C -0.961 175.930 176.870 0.036 0.000 0.974 35 L CA -0.836 54.112 54.840 0.180 0.000 0.822 35 L CB 2.151 44.170 42.059 -0.067 0.000 1.339 35 L HN 0.365 nan 8.230 nan 0.000 0.409 36 K N 2.471 122.876 120.400 0.009 0.000 2.227 36 K HA 0.668 4.988 4.320 -0.000 0.000 0.280 36 K C -0.692 175.883 176.600 -0.042 0.000 1.041 36 K CA -0.306 55.968 56.287 -0.021 0.000 0.905 36 K CB 1.628 34.122 32.500 -0.010 0.000 1.068 36 K HN 0.551 nan 8.250 nan 0.000 0.470 37 A N 4.445 127.222 122.820 -0.071 0.000 2.330 37 A HA 0.438 4.758 4.320 -0.000 0.000 0.313 37 A C -0.310 177.219 177.584 -0.092 0.000 1.124 37 A CA -0.945 51.042 52.037 -0.083 0.000 0.774 37 A CB 0.488 19.419 19.000 -0.116 0.000 1.198 37 A HN 0.728 nan 8.150 nan 0.000 0.465 38 L N 2.197 123.395 121.223 -0.042 0.000 2.416 38 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 38 L C 0.565 177.469 176.870 0.057 0.000 1.161 38 L CA -0.135 54.710 54.840 0.008 0.000 0.845 38 L CB 0.046 42.125 42.059 0.032 0.000 1.119 38 L HN 0.750 nan 8.230 nan 0.000 0.464 39 F N 2.943 122.851 119.950 -0.069 0.000 2.110 39 F HA 0.329 4.856 4.527 -0.000 0.000 0.267 39 F C 1.019 176.816 175.800 -0.005 0.000 1.141 39 F CA -0.199 57.734 58.000 -0.113 0.000 1.197 39 F CB 1.081 39.982 39.000 -0.165 0.000 1.674 39 F HN 0.370 nan 8.300 nan 0.000 0.512 40 V N -1.190 118.795 119.914 0.119 0.000 5.937 40 V HA 0.179 4.299 4.120 -0.000 0.000 0.851 40 V C -0.612 175.399 176.094 -0.138 0.000 2.383 40 V CA -0.118 62.251 62.300 0.115 0.000 4.442 40 V CB -1.145 30.739 31.823 0.102 0.000 0.113 40 V HN 1.081 nan 8.190 nan 0.000 0.630 41 G N -0.269 107.805 108.800 -1.210 0.000 5.061 41 G HA2 0.539 4.499 3.960 -0.000 0.000 0.213 41 G HA3 0.539 4.499 3.960 -0.000 0.000 0.213 41 G C 0.326 174.143 174.900 -1.805 0.000 1.463 41 G CA 0.414 44.931 45.100 -0.972 0.000 0.617 41 G HN 1.401 nan 8.290 nan 0.000 0.289 42 G N 0.500 107.629 108.800 -2.784 0.000 2.588 42 G HA2 0.432 4.392 3.960 -0.000 0.000 0.297 42 G HA3 0.432 4.392 3.960 -0.000 0.000 0.297 42 G C -0.165 174.607 174.900 -0.214 0.000 0.874 42 G CA -0.005 44.251 45.100 -1.407 0.000 1.607 42 G HN 0.329 nan 8.290 nan 0.000 0.486 43 E N 1.880 122.081 120.200 0.001 0.000 2.267 43 E HA 0.349 4.699 4.350 -0.000 0.000 0.248 43 E C -0.932 175.773 176.600 0.176 0.000 0.899 43 E CA -0.539 55.925 56.400 0.106 0.000 0.764 43 E CB 0.836 30.597 29.700 0.101 0.000 1.227 43 E HN 0.351 nan 8.360 nan 0.000 0.421 44 Q N 0.789 120.703 119.800 0.190 0.000 2.271 44 Q HA 0.189 4.529 4.340 -0.000 0.000 0.268 44 Q C -0.747 175.398 176.000 0.242 0.000 1.021 44 Q CA -0.148 55.778 55.803 0.205 0.000 0.802 44 Q CB 2.046 30.907 28.738 0.204 0.000 1.282 44 Q HN 0.644 nan 8.270 nan 0.000 0.431 45 T N -1.690 112.971 114.554 0.177 0.000 3.897 45 T HA -0.208 4.142 4.350 -0.000 0.000 0.353 45 T C 0.218 175.038 174.700 0.200 0.000 0.758 45 T CA 0.555 62.768 62.100 0.190 0.000 1.883 45 T CB -2.337 66.671 68.868 0.233 0.000 1.849 45 T HN 1.352 nan 8.240 nan 0.000 0.791 46 V N -2.020 117.872 119.914 -0.037 0.000 6.401 46 V HA -0.094 4.026 4.120 -0.000 0.000 0.347 46 V C -0.001 175.418 176.094 -1.125 0.000 0.414 46 V CA 1.464 63.503 62.300 -0.436 0.000 0.702 46 V CB -2.499 29.035 31.823 -0.483 0.000 0.288 46 V HN 0.893 nan 8.190 nan 0.000 1.264 47 F N -0.911 119.064 119.950 0.042 0.000 2.651 47 F HA 0.701 5.228 4.527 -0.000 0.000 0.329 47 F C 0.404 176.249 175.800 0.074 0.000 1.186 47 F CA 0.170 58.201 58.000 0.052 0.000 1.046 47 F CB 1.930 40.962 39.000 0.054 0.000 1.296 47 F HN 0.188 nan 8.300 nan 0.000 0.497 48 G N 1.763 110.666 108.800 0.173 0.000 2.519 48 G HA2 0.788 4.748 3.960 -0.000 0.000 0.307 48 G HA3 0.788 4.748 3.960 -0.000 0.000 0.307 48 G C -1.455 173.554 174.900 0.181 0.000 1.266 48 G CA -0.552 44.653 45.100 0.175 0.000 0.970 48 G HN 0.388 nan 8.290 nan 0.000 0.481 49 E N -0.040 120.327 120.200 0.277 0.000 2.445 49 E HA 0.393 4.743 4.350 -0.000 0.000 0.273 49 E C -1.084 175.278 176.600 -0.396 0.000 0.961 49 E CA -0.825 55.569 56.400 -0.011 0.000 0.807 49 E CB 1.012 30.703 29.700 -0.016 0.000 1.362 49 E HN 0.409 nan 8.360 nan 0.000 0.453 50 D N 0.359 120.453 120.400 -0.510 0.000 2.449 50 D HA 0.137 4.777 4.640 -0.000 0.000 0.236 50 D C 0.670 176.436 176.300 -0.889 0.000 1.149 50 D CA 0.179 53.885 54.000 -0.491 0.000 0.878 50 D CB 0.738 41.354 40.800 -0.306 0.000 1.198 50 D HN 0.523 nan 8.370 nan 0.000 0.446 51 A N 1.824 124.440 122.820 -0.340 0.000 2.125 51 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 51 A C 1.957 179.496 177.584 -0.075 0.000 1.156 51 A CA 1.652 53.666 52.037 -0.037 0.000 0.671 51 A CB -0.490 18.532 19.000 0.037 0.000 0.794 51 A HN 0.630 nan 8.150 nan 0.000 0.459 52 G N -0.723 107.968 108.800 -0.182 0.000 2.490 52 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.211 52 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.211 52 G C 1.528 176.337 174.900 -0.152 0.000 1.159 52 G CA 0.577 45.615 45.100 -0.102 0.000 0.819 52 G HN 0.471 nan 8.290 nan 0.000 0.539 53 K N -0.084 120.126 120.400 -0.316 0.000 2.071 53 K HA -0.245 4.075 4.320 -0.000 0.000 0.217 53 K C 2.051 178.538 176.600 -0.188 0.000 1.054 53 K CA 1.971 58.069 56.287 -0.315 0.000 0.937 53 K CB -0.475 31.704 32.500 -0.535 0.000 0.719 53 K HN 0.529 nan 8.250 nan 0.000 0.454 54 Y N 1.113 121.395 120.300 -0.030 0.000 2.044 54 Y HA -0.201 4.349 4.550 -0.000 0.000 0.264 54 Y C 1.691 177.615 175.900 0.040 0.000 1.111 54 Y CA 0.958 59.065 58.100 0.011 0.000 1.088 54 Y CB -1.402 37.014 38.460 -0.074 0.000 0.981 54 Y HN 0.154 nan 8.280 nan 0.000 0.478 55 T N -0.656 114.011 114.554 0.188 0.000 2.454 55 T HA -0.070 4.280 4.350 -0.000 0.000 0.199 55 T C 0.191 174.943 174.700 0.087 0.000 1.231 55 T CA 0.539 62.706 62.100 0.111 0.000 3.885 55 T CB -0.951 67.950 68.868 0.055 0.000 0.589 55 T HN 0.375 nan 8.240 nan 0.000 0.207 56 V N 0.931 120.909 119.914 0.107 0.000 5.132 56 V HA 0.128 4.248 4.120 -0.000 0.000 0.130 56 V C 0.438 176.583 176.094 0.085 0.000 1.288 56 V CA 0.464 62.812 62.300 0.081 0.000 0.774 56 V CB -0.079 31.791 31.823 0.079 0.000 0.890 56 V HN 0.861 nan 8.190 nan 0.000 0.660 57 Q N -0.576 119.297 119.800 0.122 0.000 2.990 57 Q HA 0.795 5.135 4.340 -0.000 0.000 0.255 57 Q C -0.227 175.829 176.000 0.093 0.000 1.040 57 Q CA 0.557 56.416 55.803 0.093 0.000 0.897 57 Q CB 2.537 31.332 28.738 0.095 0.000 1.429 57 Q HN 0.673 nan 8.270 nan 0.000 0.497 58 A N -0.137 122.688 122.820 0.008 0.000 3.528 58 A HA 0.337 4.657 4.320 -0.000 0.000 0.068 58 A C -1.221 176.232 177.584 -0.219 0.000 1.348 58 A CA -0.160 51.801 52.037 -0.127 0.000 1.666 58 A CB 0.224 19.171 19.000 -0.088 0.000 1.615 58 A HN 0.675 nan 8.150 nan 0.000 0.716 59 E N -2.198 117.876 120.200 -0.210 0.000 2.343 59 E HA 0.631 4.981 4.350 -0.000 0.000 0.257 59 E C -1.915 174.620 176.600 -0.107 0.000 1.079 59 E CA -0.512 55.783 56.400 -0.174 0.000 0.891 59 E CB 2.171 31.719 29.700 -0.252 0.000 1.732 59 E HN 0.762 nan 8.360 nan 0.000 0.465 60 V N 0.743 120.611 119.914 -0.077 0.000 3.120 60 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 60 V C -1.021 175.068 176.094 -0.009 0.000 1.238 60 V CA -0.666 61.618 62.300 -0.027 0.000 1.008 60 V CB 2.214 34.041 31.823 0.006 0.000 1.064 60 V HN 0.422 nan 8.190 nan 0.000 0.434 61 V N 1.262 121.193 119.914 0.029 0.000 3.141 61 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 61 V C -0.688 175.491 176.094 0.141 0.000 1.157 61 V CA -0.784 61.543 62.300 0.046 0.000 1.041 61 V CB 2.472 34.307 31.823 0.019 0.000 1.071 61 V HN 0.920 nan 8.190 nan 0.000 0.441 62 E N 1.342 121.618 120.200 0.127 0.000 2.115 62 E HA 0.342 4.692 4.350 -0.000 0.000 0.282 62 E C -1.244 175.506 176.600 0.250 0.000 0.987 62 E CA -0.696 55.811 56.400 0.178 0.000 0.797 62 E CB 0.642 30.374 29.700 0.053 0.000 1.086 62 E HN 0.625 nan 8.360 nan 0.000 0.397 63 H N 1.657 120.726 119.070 -0.002 0.000 3.004 63 H HA 0.105 4.661 4.556 -0.000 0.000 0.316 63 H C 1.045 176.375 175.328 0.003 0.000 1.014 63 H CA -0.079 55.970 56.048 0.003 0.000 1.454 63 H CB 0.731 30.494 29.762 0.003 0.000 1.472 63 H HN 0.802 nan 8.280 nan 0.000 0.571 64 G N 2.566 111.437 108.800 0.119 0.000 2.709 64 G HA2 0.160 4.120 3.960 -0.000 0.000 0.197 64 G HA3 0.160 4.120 3.960 -0.000 0.000 0.197 64 G C 0.127 175.058 174.900 0.052 0.000 1.111 64 G CA -0.265 44.875 45.100 0.067 0.000 0.716 64 G HN 0.471 nan 8.290 nan 0.000 0.754 65 R N -1.099 119.433 120.500 0.054 0.000 2.734 65 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 65 R C -1.008 175.325 176.300 0.055 0.000 1.021 65 R CA -0.705 55.425 56.100 0.050 0.000 0.893 65 R CB 1.541 31.871 30.300 0.050 0.000 1.244 65 R HN 0.129 nan 8.270 nan 0.000 0.464 66 G N 1.393 110.225 108.800 0.052 0.000 2.547 66 G HA2 0.282 4.242 3.960 -0.000 0.000 0.327 66 G HA3 0.282 4.242 3.960 -0.000 0.000 0.327 66 G C -0.673 174.268 174.900 0.069 0.000 1.118 66 G CA -0.480 44.651 45.100 0.053 0.000 1.022 66 G HN 0.271 nan 8.290 nan 0.000 0.464 67 K N 2.249 122.712 120.400 0.105 0.000 2.284 67 K HA 0.147 4.467 4.320 -0.000 0.000 0.287 67 K C 0.266 176.954 176.600 0.147 0.000 1.081 67 K CA -0.313 56.085 56.287 0.185 0.000 0.910 67 K CB 0.863 33.526 32.500 0.272 0.000 1.088 67 K HN 0.312 nan 8.250 nan 0.000 0.478 68 K N 5.251 125.681 120.400 0.049 0.000 2.171 68 K HA 0.073 4.393 4.320 -0.000 0.000 0.274 68 K C -0.595 175.987 176.600 -0.031 0.000 1.110 68 K CA -0.535 55.742 56.287 -0.016 0.000 0.952 68 K CB -0.205 32.248 32.500 -0.077 0.000 1.309 68 K HN 0.496 nan 8.250 nan 0.000 0.414 69 I N 2.599 123.219 120.570 0.082 0.000 3.027 69 I HA -0.326 3.844 4.170 -0.000 0.000 0.126 69 I C -0.502 175.678 176.117 0.106 0.000 0.916 69 I CA 0.814 62.193 61.300 0.132 0.000 2.774 69 I CB -1.547 36.480 38.000 0.044 0.000 0.809 69 I HN 0.399 nan 8.210 nan 0.000 0.349 70 Y N 5.993 126.334 120.300 0.069 0.000 2.650 70 Y HA 0.227 4.777 4.550 -0.000 0.000 0.342 70 Y C 1.364 177.289 175.900 0.042 0.000 1.110 70 Y CA -0.419 57.706 58.100 0.042 0.000 1.438 70 Y CB 0.011 38.492 38.460 0.035 0.000 1.181 70 Y HN 0.302 nan 8.280 nan 0.000 0.526 71 I N 4.841 125.434 120.570 0.039 0.000 3.331 71 I HA -0.319 3.851 4.170 -0.000 0.000 0.355 71 I C 0.276 176.419 176.117 0.044 0.000 1.130 71 I CA 1.341 62.647 61.300 0.010 0.000 1.538 71 I CB -0.185 37.804 38.000 -0.018 0.000 1.241 71 I HN 0.687 nan 8.210 nan 0.000 0.494 72 R N 4.570 125.060 120.500 -0.016 0.000 3.321 72 R HA 0.185 4.525 4.340 -0.000 0.000 0.285 72 R C -1.065 175.144 176.300 -0.151 0.000 1.149 72 R CA -0.842 55.255 56.100 -0.005 0.000 1.191 72 R CB 1.291 31.646 30.300 0.091 0.000 1.276 72 R HN 0.519 nan 8.270 nan 0.000 0.429 73 K N 2.925 123.270 120.400 -0.091 0.000 2.205 73 K HA 0.293 4.613 4.320 -0.000 0.000 0.279 73 K C -0.644 175.992 176.600 0.060 0.000 1.027 73 K CA -0.169 56.043 56.287 -0.125 0.000 0.932 73 K CB 0.938 33.414 32.500 -0.039 0.000 1.032 73 K HN 0.462 nan 8.250 nan 0.000 0.466 74 Y N 1.848 122.207 120.300 0.099 0.000 2.478 74 Y HA 0.245 4.795 4.550 -0.000 0.000 0.329 74 Y C 0.192 176.151 175.900 0.098 0.000 0.967 74 Y CA -1.319 56.841 58.100 0.099 0.000 1.255 74 Y CB 0.872 39.406 38.460 0.122 0.000 1.103 74 Y HN 0.084 nan 8.280 nan 0.000 0.497 75 K N 3.094 123.624 120.400 0.217 0.000 2.268 75 K HA 0.172 4.492 4.320 -0.000 0.000 0.276 75 K C -0.161 176.519 176.600 0.132 0.000 1.080 75 K CA -0.280 56.096 56.287 0.147 0.000 0.910 75 K CB 1.229 33.787 32.500 0.097 0.000 1.163 75 K HN 0.709 nan 8.250 nan 0.000 0.465 76 S N 1.509 117.292 115.700 0.139 0.000 2.411 76 S HA 0.598 5.068 4.470 -0.000 0.000 0.304 76 S C 0.325 174.981 174.600 0.093 0.000 1.098 76 S CA -0.637 57.629 58.200 0.109 0.000 1.068 76 S CB 0.677 63.948 63.200 0.119 0.000 1.032 76 S HN 0.510 nan 8.310 nan 0.000 0.511 77 G N 1.484 110.336 108.800 0.086 0.000 2.612 77 G HA2 0.692 4.652 3.960 -0.000 0.000 0.298 77 G HA3 0.692 4.652 3.960 -0.000 0.000 0.298 77 G C -1.150 173.821 174.900 0.119 0.000 1.336 77 G CA -0.798 44.352 45.100 0.083 0.000 0.953 77 G HN 1.540 nan 8.290 nan 0.000 0.482 78 V N -0.364 119.631 119.914 0.135 0.000 2.775 78 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 78 V C 0.895 176.934 176.094 -0.091 0.000 1.226 78 V CA -0.883 61.591 62.300 0.290 0.000 0.934 78 V CB 0.757 32.929 31.823 0.582 0.000 1.056 78 V HN 0.861 nan 8.190 nan 0.000 0.436 79 Q N 1.806 121.211 119.800 -0.657 0.000 2.188 79 Q HA -0.264 4.076 4.340 -0.000 0.000 0.217 79 Q C 0.517 176.111 176.000 -0.676 0.000 1.018 79 Q CA 2.776 58.089 55.803 -0.817 0.000 0.910 79 Q CB -0.672 27.365 28.738 -1.168 0.000 0.979 79 Q HN 0.941 nan 8.270 nan 0.000 0.413 80 Y N 1.356 121.662 120.300 0.010 0.000 3.571 80 Y HA -0.069 4.481 4.550 -0.000 0.000 0.361 80 Y C 0.294 176.200 175.900 0.011 0.000 0.906 80 Y CA 0.217 58.322 58.100 0.009 0.000 2.101 80 Y CB -1.636 36.829 38.460 0.008 0.000 2.422 80 Y HN 0.067 nan 8.280 nan 0.000 0.396 81 R N 0.053 120.538 120.500 -0.025 0.000 3.363 81 R HA -0.260 4.080 4.340 -0.000 0.000 0.239 81 R C -0.379 175.944 176.300 0.037 0.000 0.966 81 R CA 0.826 56.926 56.100 0.001 0.000 0.651 81 R CB -1.191 29.116 30.300 0.012 0.000 1.041 81 R HN 0.548 nan 8.270 nan 0.000 0.478 82 R N 0.623 121.157 120.500 0.057 0.000 2.337 82 R HA 0.409 4.749 4.340 -0.000 0.000 0.319 82 R C -0.354 175.985 176.300 0.066 0.000 0.954 82 R CA -0.639 55.508 56.100 0.079 0.000 0.840 82 R CB 1.516 31.891 30.300 0.125 0.000 1.164 82 R HN 0.082 nan 8.270 nan 0.000 0.472 83 R N 1.615 122.149 120.500 0.057 0.000 2.515 83 R HA 0.395 4.735 4.340 -0.000 0.000 0.291 83 R C -1.029 175.310 176.300 0.066 0.000 1.046 83 R CA -0.600 55.534 56.100 0.056 0.000 0.914 83 R CB 2.457 32.778 30.300 0.036 0.000 1.191 83 R HN 0.735 nan 8.270 nan 0.000 0.435 84 T N -1.316 113.293 114.554 0.091 0.000 2.769 84 T HA 0.820 5.170 4.350 -0.000 0.000 0.306 84 T C -0.370 174.426 174.700 0.161 0.000 1.400 84 T CA -1.003 61.167 62.100 0.116 0.000 1.007 84 T CB 2.435 71.396 68.868 0.156 0.000 1.392 84 T HN 0.659 nan 8.240 nan 0.000 0.500 85 G N -0.163 108.742 108.800 0.176 0.000 2.703 85 G HA2 0.658 4.618 3.960 -0.000 0.000 0.294 85 G HA3 0.658 4.618 3.960 -0.000 0.000 0.294 85 G C -2.294 172.715 174.900 0.181 0.000 1.451 85 G CA -0.687 44.556 45.100 0.239 0.000 0.869 85 G HN 0.969 nan 8.290 nan 0.000 0.516 86 H N -0.616 118.574 119.070 0.200 0.000 3.042 86 H HA 0.615 5.171 4.556 -0.000 0.000 0.346 86 H C -0.347 174.983 175.328 0.003 0.000 1.294 86 H CA -0.730 55.434 56.048 0.194 0.000 1.141 86 H CB 1.757 31.730 29.762 0.352 0.000 1.872 86 H HN 0.473 nan 8.280 nan 0.000 0.541 87 R N 1.420 121.852 120.500 -0.113 0.000 2.668 87 R HA 0.262 4.602 4.340 -0.000 0.000 0.279 87 R C 0.032 175.912 176.300 -0.700 0.000 0.976 87 R CA -0.966 54.798 56.100 -0.558 0.000 0.978 87 R CB 1.190 31.336 30.300 -0.257 0.000 1.133 87 R HN 0.593 nan 8.270 nan 0.000 0.484 88 Q N 1.043 120.297 119.800 -0.911 0.000 3.443 88 Q HA -0.283 4.057 4.340 -0.000 0.000 0.278 88 Q C 0.100 176.078 176.000 -0.036 0.000 1.339 88 Q CA 1.209 56.971 55.803 -0.068 0.000 1.180 88 Q CB -0.076 28.759 28.738 0.162 0.000 1.902 88 Q HN 0.780 nan 8.270 nan 0.000 0.636 89 N N -2.063 116.430 118.700 -0.345 0.000 2.636 89 N HA 0.008 4.748 4.740 -0.000 0.000 0.356 89 N C -0.269 174.945 175.510 -0.493 0.000 0.580 89 N CA 0.168 52.876 53.050 -0.570 0.000 1.588 89 N CB -0.277 37.647 38.487 -0.939 0.000 1.421 89 N HN 0.307 nan 8.380 nan 0.000 1.781 90 F N 3.275 123.287 119.950 0.104 0.000 2.321 90 F HA -0.004 4.523 4.527 -0.000 0.000 0.355 90 F C 1.295 177.147 175.800 0.086 0.000 0.888 90 F CA 0.325 58.377 58.000 0.086 0.000 1.127 90 F CB -0.532 38.523 39.000 0.091 0.000 0.867 90 F HN 0.225 nan 8.300 nan 0.000 0.589 91 T N -1.124 113.542 114.554 0.185 0.000 2.700 91 T HA 0.863 5.213 4.350 -0.000 0.000 0.307 91 T C -1.094 173.680 174.700 0.123 0.000 1.580 91 T CA -0.554 61.635 62.100 0.147 0.000 0.992 91 T CB 1.541 70.456 68.868 0.079 0.000 1.577 91 T HN 1.691 nan 8.240 nan 0.000 0.496 92 A N 0.240 123.125 122.820 0.108 0.000 2.590 92 A HA 0.664 4.984 4.320 -0.000 0.000 0.294 92 A C -1.963 175.662 177.584 0.067 0.000 1.046 92 A CA -0.803 51.280 52.037 0.077 0.000 0.684 92 A CB 0.738 19.780 19.000 0.070 0.000 1.279 92 A HN 0.816 nan 8.150 nan 0.000 0.415 93 I N 1.368 121.965 120.570 0.046 0.000 2.440 93 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 93 I C 0.460 176.596 176.117 0.032 0.000 0.995 93 I CA 0.062 61.389 61.300 0.044 0.000 1.306 93 I CB 1.446 39.469 38.000 0.039 0.000 1.407 93 I HN 0.578 nan 8.210 nan 0.000 0.501 94 K N 5.973 126.395 120.400 0.036 0.000 2.143 94 K HA 0.679 4.999 4.320 -0.000 0.000 0.272 94 K C -1.280 175.337 176.600 0.028 0.000 1.001 94 K CA -0.452 55.849 56.287 0.022 0.000 0.915 94 K CB 1.169 33.682 32.500 0.021 0.000 1.047 94 K HN 0.281 nan 8.250 nan 0.000 0.458 95 I N 2.319 122.899 120.570 0.017 0.000 2.656 95 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 95 I C -0.798 175.328 176.117 0.015 0.000 1.144 95 I CA -0.951 60.367 61.300 0.031 0.000 1.038 95 I CB 1.479 39.483 38.000 0.006 0.000 1.244 95 I HN 0.405 nan 8.210 nan 0.000 0.420 96 L N 1.666 122.902 121.223 0.022 0.000 2.289 96 L HA 0.919 5.259 4.340 -0.000 0.000 0.285 96 L C 0.662 177.532 176.870 -0.001 0.000 1.049 96 L CA -0.519 54.321 54.840 0.000 0.000 0.804 96 L CB 0.925 42.984 42.059 0.000 0.000 1.195 96 L HN 0.774 nan 8.230 nan 0.000 0.428 97 G N 4.620 113.408 108.800 -0.020 0.000 2.255 97 G HA2 0.338 4.298 3.960 -0.000 0.000 0.267 97 G HA3 0.338 4.298 3.960 -0.000 0.000 0.267 97 G C -0.118 174.768 174.900 -0.023 0.000 1.177 97 G CA -0.362 44.726 45.100 -0.019 0.000 1.027 97 G HN 0.662 nan 8.290 nan 0.000 0.437 98 I N 2.810 123.367 120.570 -0.021 0.000 2.347 98 I HA 0.132 4.302 4.170 -0.000 0.000 0.283 98 I C 0.224 176.311 176.117 -0.051 0.000 1.058 98 I CA -0.323 60.962 61.300 -0.025 0.000 1.202 98 I CB 1.010 39.004 38.000 -0.010 0.000 1.386 98 I HN 0.412 nan 8.210 nan 0.000 0.475 99 Q N 5.316 125.086 119.800 -0.049 0.000 2.344 99 Q HA 0.544 4.884 4.340 -0.000 0.000 0.253 99 Q C 0.326 176.290 176.000 -0.060 0.000 1.050 99 Q CA -0.292 55.469 55.803 -0.069 0.000 0.912 99 Q CB 1.544 30.258 28.738 -0.039 0.000 1.258 99 Q HN 0.864 nan 8.270 nan 0.000 0.443 100 G N 0.000 108.742 108.800 -0.097 0.000 5.446 100 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 100 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 100 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925