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 2hl3_1_A DATA FIRST_RESID 16 DATA SEQUENCE SHMSXXXXXX PLRVGSRVEV IGKGHRGTVA YVGMTLFATG KWVGVILDEA DATA SEQUENCE KGKNDGTVQG RKYFTCDEGH GIFVRQSQIQ VF 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.482 174.600 -0.197 0.000 1.055 16 S CA 0.000 58.167 58.200 -0.056 0.000 1.107 16 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 17 H N 2.611 121.682 119.070 0.002 0.000 2.600 17 H HA 0.452 4.995 4.556 -0.021 0.000 0.357 17 H C 1.015 176.344 175.328 0.002 0.000 1.106 17 H CA -0.647 55.402 56.048 0.002 0.000 1.193 17 H CB 1.502 31.265 29.762 0.002 0.000 1.594 17 H HN 0.632 nan 8.280 nan 0.000 0.526 18 M N 1.152 120.820 119.600 0.112 0.000 2.117 18 M HA -0.038 4.430 4.480 -0.021 0.000 0.262 18 M C -0.291 176.047 176.300 0.064 0.000 1.065 18 M CA 1.703 57.042 55.300 0.065 0.000 1.114 18 M CB 0.290 32.916 32.600 0.043 0.000 1.361 18 M HN 0.485 nan 8.290 nan 0.000 0.408 27 L N 1.130 122.354 121.223 0.002 0.000 2.319 27 L HA 0.489 4.817 4.340 -0.021 0.000 0.280 27 L C 0.141 177.013 176.870 0.003 0.000 1.099 27 L CA 0.392 55.233 54.840 0.003 0.000 0.828 27 L CB -0.059 42.001 42.059 0.003 0.000 1.150 27 L HN 0.314 nan 8.230 nan 0.000 0.442 28 R N 3.286 123.788 120.500 0.004 0.000 2.637 28 R HA 0.575 4.902 4.340 -0.021 0.000 0.291 28 R C -0.964 175.340 176.300 0.007 0.000 0.963 28 R CA -1.159 54.944 56.100 0.005 0.000 0.901 28 R CB 1.788 32.091 30.300 0.005 0.000 1.160 28 R HN 0.409 nan 8.270 nan 0.000 0.457 29 V N 2.349 122.267 119.914 0.008 0.000 2.644 29 V HA 0.072 4.180 4.120 -0.021 0.000 0.305 29 V C 1.413 177.514 176.094 0.012 0.000 1.053 29 V CA 2.164 64.471 62.300 0.010 0.000 1.186 29 V CB 0.801 32.631 31.823 0.012 0.000 0.895 29 V HN 1.142 nan 8.190 nan 0.000 0.490 30 G N 3.762 112.569 108.800 0.013 0.000 2.195 30 G HA2 -0.235 3.713 3.960 -0.021 0.000 0.246 30 G HA3 -0.235 3.713 3.960 -0.021 0.000 0.246 30 G C 0.384 175.291 174.900 0.011 0.000 0.984 30 G CA 0.130 45.238 45.100 0.013 0.000 0.633 30 G HN 0.759 nan 8.290 nan 0.000 0.525 31 S N 1.666 117.371 115.700 0.009 0.000 2.564 31 S HA 0.545 5.003 4.470 -0.021 0.000 0.278 31 S C 0.701 175.306 174.600 0.008 0.000 1.333 31 S CA -0.509 57.696 58.200 0.008 0.000 1.048 31 S CB 0.872 64.076 63.200 0.007 0.000 0.900 31 S HN 0.396 nan 8.310 nan 0.000 0.505 32 R N 2.006 122.510 120.500 0.007 0.000 2.389 32 R HA 0.409 4.736 4.340 -0.021 0.000 0.295 32 R C -0.004 176.301 176.300 0.007 0.000 1.075 32 R CA -0.193 55.911 56.100 0.007 0.000 1.005 32 R CB 0.371 30.675 30.300 0.007 0.000 0.987 32 R HN 0.534 nan 8.270 nan 0.000 0.452 33 V N -0.873 119.046 119.914 0.008 0.000 3.181 33 V HA 0.575 4.683 4.120 -0.021 0.000 0.308 33 V C -0.791 175.308 176.094 0.009 0.000 1.214 33 V CA -1.127 61.178 62.300 0.007 0.000 1.053 33 V CB 2.519 34.347 31.823 0.007 0.000 1.069 33 V HN 0.648 nan 8.190 nan 0.000 0.441 34 E N 0.771 120.976 120.200 0.009 0.000 2.158 34 E HA 0.672 5.009 4.350 -0.021 0.000 0.271 34 E C -1.315 175.290 176.600 0.009 0.000 0.911 34 E CA -0.554 55.852 56.400 0.010 0.000 0.767 34 E CB 1.984 31.691 29.700 0.011 0.000 1.120 34 E HN 0.770 nan 8.360 nan 0.000 0.405 35 V N 5.823 125.744 119.914 0.011 0.000 2.407 35 V HA 0.295 4.403 4.120 -0.021 0.000 0.278 35 V C -0.167 175.934 176.094 0.012 0.000 1.037 35 V CA -0.779 61.527 62.300 0.010 0.000 0.900 35 V CB 1.171 33.000 31.823 0.011 0.000 0.983 35 V HN 0.663 nan 8.190 nan 0.000 0.459 36 I N 4.968 125.543 120.570 0.008 0.000 2.304 36 I HA 0.401 4.559 4.170 -0.021 0.000 0.291 36 I C 1.001 177.121 176.117 0.004 0.000 1.018 36 I CA 0.328 61.633 61.300 0.008 0.000 1.260 36 I CB 0.667 38.669 38.000 0.003 0.000 1.390 36 I HN 0.689 nan 8.210 nan 0.000 0.475 37 G N 5.605 114.411 108.800 0.010 0.000 2.531 37 G HA2 0.204 4.152 3.960 -0.021 0.000 0.253 37 G HA3 0.204 4.152 3.960 -0.021 0.000 0.253 37 G C -0.030 174.854 174.900 -0.026 0.000 1.439 37 G CA -0.368 44.734 45.100 0.003 0.000 1.056 37 G HN 0.471 nan 8.290 nan 0.000 0.555 38 K N 0.096 120.462 120.400 -0.057 0.000 2.401 38 K HA 0.411 4.718 4.320 -0.021 0.000 0.278 38 K C 0.708 177.144 176.600 -0.273 0.000 1.018 38 K CA 0.448 56.641 56.287 -0.157 0.000 0.981 38 K CB 0.270 32.656 32.500 -0.190 0.000 0.933 38 K HN 0.520 nan 8.250 nan 0.000 0.477 39 G N 2.666 111.322 108.800 -0.241 0.000 2.572 39 G HA2 0.288 4.235 3.960 -0.021 0.000 0.261 39 G HA3 0.288 4.235 3.960 -0.021 0.000 0.261 39 G C -1.068 173.564 174.900 -0.447 0.000 1.197 39 G CA -0.367 44.603 45.100 -0.216 0.000 0.870 39 G HN 0.757 nan 8.290 nan 0.000 0.548 40 H N -0.645 118.448 119.070 0.040 0.000 2.667 40 H HA 0.400 4.945 4.556 -0.019 0.000 0.353 40 H C 0.085 175.460 175.328 0.080 0.000 1.072 40 H CA -0.720 55.359 56.048 0.052 0.000 1.214 40 H CB 1.656 31.436 29.762 0.031 0.000 1.600 40 H HN 0.407 nan 8.280 nan 0.000 0.527 41 R N 1.645 122.276 120.500 0.218 0.000 2.582 41 R HA 0.647 4.974 4.340 -0.021 0.000 0.271 41 R C 0.130 176.543 176.300 0.189 0.000 1.078 41 R CA -0.236 56.010 56.100 0.245 0.000 1.127 41 R CB 0.928 31.384 30.300 0.260 0.000 1.038 41 R HN 0.815 nan 8.270 nan 0.000 0.500 42 G N -0.295 108.614 108.800 0.181 0.000 2.488 42 G HA2 0.318 4.265 3.960 -0.021 0.000 0.301 42 G HA3 0.318 4.265 3.960 -0.021 0.000 0.301 42 G C -1.482 173.473 174.900 0.091 0.000 1.339 42 G CA -0.497 44.671 45.100 0.113 0.000 0.803 42 G HN 0.387 nan 8.290 nan 0.000 0.482 43 T N 0.520 115.092 114.554 0.029 0.000 2.841 43 T HA 0.491 4.828 4.350 -0.021 0.000 0.285 43 T C -0.058 174.596 174.700 -0.076 0.000 0.991 43 T CA -0.280 61.820 62.100 -0.000 0.000 0.966 43 T CB 1.638 70.505 68.868 -0.000 0.000 0.962 43 T HN 0.533 nan 8.240 nan 0.000 0.438 44 V N 3.322 123.193 119.914 -0.072 0.000 2.485 44 V HA 0.276 4.383 4.120 -0.021 0.000 0.287 44 V C 1.223 177.211 176.094 -0.178 0.000 1.022 44 V CA 0.279 62.500 62.300 -0.131 0.000 1.067 44 V CB 0.525 32.302 31.823 -0.076 0.000 0.967 44 V HN 1.139 nan 8.190 nan 0.000 0.479 45 A N 4.687 127.291 122.820 -0.360 0.000 2.197 45 A HA 0.316 4.623 4.320 -0.021 0.000 0.210 45 A C 0.323 177.841 177.584 -0.109 0.000 1.180 45 A CA 0.359 52.177 52.037 -0.365 0.000 0.846 45 A CB 0.258 18.736 19.000 -0.871 0.000 0.884 45 A HN 0.795 nan 8.150 nan 0.000 0.487 46 Y N -1.294 118.866 120.300 -0.234 0.000 2.480 46 Y HA 0.501 5.043 4.550 -0.014 0.000 0.329 46 Y C -1.765 174.191 175.900 0.093 0.000 1.127 46 Y CA -1.025 57.103 58.100 0.047 0.000 1.037 46 Y CB 1.709 40.346 38.460 0.296 0.000 1.320 46 Y HN -0.091 nan 8.280 nan 0.000 0.446 47 V N 5.490 125.085 119.914 -0.532 0.000 2.577 47 V HA 0.973 5.081 4.120 -0.021 0.000 0.303 47 V C 0.010 175.787 176.094 -0.528 0.000 1.042 47 V CA 0.102 62.209 62.300 -0.323 0.000 0.872 47 V CB 1.107 32.841 31.823 -0.149 0.000 0.998 47 V HN 1.248 nan 8.190 nan 0.000 0.423 48 G N 4.326 113.028 108.800 -0.163 0.000 2.340 48 G HA2 0.294 4.241 3.960 -0.021 0.000 0.282 48 G HA3 0.294 4.241 3.960 -0.021 0.000 0.282 48 G C -1.255 173.782 174.900 0.228 0.000 1.312 48 G CA -1.052 44.032 45.100 -0.026 0.000 0.942 48 G HN 0.416 nan 8.290 nan 0.000 0.495 49 M N 0.965 120.682 119.600 0.196 0.000 2.198 49 M HA 0.628 5.096 4.480 -0.021 0.000 0.315 49 M C 1.063 177.480 176.300 0.195 0.000 1.134 49 M CA -0.096 55.311 55.300 0.178 0.000 1.171 49 M CB 0.003 32.662 32.600 0.099 0.000 1.413 49 M HN 1.271 nan 8.290 nan 0.000 0.467 50 T N -1.988 112.529 114.554 -0.062 0.000 2.696 50 T HA 0.737 5.074 4.350 -0.021 0.000 0.291 50 T C 0.454 174.951 174.700 -0.338 0.000 1.095 50 T CA -0.965 60.916 62.100 -0.364 0.000 1.026 50 T CB 1.018 68.977 68.868 -1.515 0.000 1.390 50 T HN 0.503 nan 8.240 nan 0.000 0.513 51 L N -0.231 120.806 121.223 -0.310 0.000 2.609 51 L HA 0.326 4.654 4.340 -0.021 0.000 0.230 51 L C 1.919 178.691 176.870 -0.163 0.000 1.087 51 L CA 0.003 54.761 54.840 -0.137 0.000 0.874 51 L CB -0.278 41.791 42.059 0.016 0.000 1.114 51 L HN 0.752 nan 8.230 nan 0.000 0.488 52 F N -0.141 119.700 119.950 -0.180 0.000 2.710 52 F HA 0.568 5.079 4.527 -0.026 0.000 0.298 52 F C 0.747 176.443 175.800 -0.174 0.000 1.137 52 F CA -0.149 57.720 58.000 -0.219 0.000 1.444 52 F CB -0.334 38.454 39.000 -0.354 0.000 1.111 52 F HN -0.061 nan 8.300 nan 0.000 0.580 53 A N 0.130 122.786 122.820 -0.272 0.000 2.586 53 A HA 0.533 4.841 4.320 -0.021 0.000 0.291 53 A C -0.154 177.481 177.584 0.085 0.000 1.062 53 A CA -0.403 51.662 52.037 0.045 0.000 0.666 53 A CB 0.011 19.218 19.000 0.346 0.000 1.281 53 A HN 0.265 nan 8.150 nan 0.000 0.421 54 T N -0.524 114.122 114.554 0.153 0.000 2.788 54 T HA 0.690 5.027 4.350 -0.021 0.000 0.287 54 T C 0.917 175.690 174.700 0.121 0.000 1.007 54 T CA 0.697 62.858 62.100 0.101 0.000 1.005 54 T CB 0.903 69.803 68.868 0.053 0.000 1.012 54 T HN 2.731 nan 8.240 nan 0.000 0.530 55 G N 0.338 109.159 108.800 0.034 0.000 2.796 55 G HA2 -0.137 3.810 3.960 -0.021 0.000 0.571 55 G HA3 -0.137 3.810 3.960 -0.021 0.000 0.571 55 G C -0.561 174.300 174.900 -0.065 0.000 1.370 55 G CA -0.358 44.707 45.100 -0.059 0.000 0.856 55 G HN 0.949 nan 8.290 nan 0.000 0.538 56 K N -0.413 119.904 120.400 -0.139 0.000 2.368 56 K HA 0.395 4.703 4.320 -0.021 0.000 0.282 56 K C -0.603 175.859 176.600 -0.230 0.000 1.035 56 K CA -0.209 56.027 56.287 -0.085 0.000 0.973 56 K CB 0.341 32.796 32.500 -0.075 0.000 0.957 56 K HN 0.411 nan 8.250 nan 0.000 0.474 57 W N 2.480 123.836 121.300 0.093 0.000 2.781 57 W HA 0.404 5.057 4.660 -0.011 0.000 0.345 57 W C -0.978 175.726 176.519 0.309 0.000 1.085 57 W CA -0.790 56.685 57.345 0.217 0.000 1.198 57 W CB 1.732 31.329 29.460 0.228 0.000 1.423 57 W HN 0.082 nan 8.180 nan 0.000 0.532 58 V N 2.394 122.671 119.914 0.605 0.000 2.407 58 V HA 0.660 4.767 4.120 -0.021 0.000 0.291 58 V C 0.198 176.480 176.094 0.314 0.000 1.018 58 V CA -0.881 61.637 62.300 0.364 0.000 0.842 58 V CB 1.016 32.933 31.823 0.156 0.000 0.996 58 V HN 0.682 nan 8.190 nan 0.000 0.426 59 G N 3.735 112.584 108.800 0.082 0.000 2.319 59 G HA2 0.605 4.553 3.960 -0.021 0.000 0.308 59 G HA3 0.605 4.553 3.960 -0.021 0.000 0.308 59 G C -0.877 173.656 174.900 -0.612 0.000 1.117 59 G CA -0.310 44.421 45.100 -0.615 0.000 0.903 59 G HN 0.549 nan 8.290 nan 0.000 0.436 60 V N 3.512 123.124 119.914 -0.504 0.000 2.735 60 V HA 0.426 4.533 4.120 -0.021 0.000 0.310 60 V C -0.134 175.808 176.094 -0.254 0.000 1.061 60 V CA -0.759 61.331 62.300 -0.351 0.000 0.913 60 V CB 2.127 33.880 31.823 -0.116 0.000 1.005 60 V HN 0.669 nan 8.190 nan 0.000 0.428 61 I N 4.763 125.218 120.570 -0.193 0.000 2.297 61 I HA 0.326 4.484 4.170 -0.021 0.000 0.291 61 I C -0.217 175.947 176.117 0.078 0.000 1.033 61 I CA -0.155 61.160 61.300 0.025 0.000 1.253 61 I CB 0.820 38.839 38.000 0.030 0.000 1.396 61 I HN 0.365 nan 8.210 nan 0.000 0.476 62 L N 5.784 127.084 121.223 0.129 0.000 2.417 62 L HA 0.158 4.486 4.340 -0.021 0.000 0.268 62 L C 1.108 178.114 176.870 0.227 0.000 1.158 62 L CA -0.361 54.553 54.840 0.125 0.000 0.819 62 L CB 0.593 42.673 42.059 0.034 0.000 1.112 62 L HN 0.544 nan 8.230 nan 0.000 0.458 63 D N 0.722 121.227 120.400 0.175 0.000 2.117 63 D HA -0.098 4.529 4.640 -0.021 0.000 0.197 63 D C 0.364 176.799 176.300 0.227 0.000 0.987 63 D CA 1.394 55.507 54.000 0.187 0.000 0.829 63 D CB 0.169 41.043 40.800 0.124 0.000 0.961 63 D HN 0.552 nan 8.370 nan 0.000 0.460 64 E N -0.405 119.842 120.200 0.078 0.000 2.248 64 E HA 0.532 4.869 4.350 -0.021 0.000 0.272 64 E C -0.355 175.960 176.600 -0.476 0.000 1.008 64 E CA -0.588 55.761 56.400 -0.086 0.000 0.856 64 E CB 1.552 31.244 29.700 -0.014 0.000 1.120 64 E HN -0.055 nan 8.360 nan 0.000 0.397 65 A N 3.127 125.561 122.820 -0.642 0.000 2.900 65 A HA -0.007 4.300 4.320 -0.021 0.000 0.246 65 A C 0.265 177.633 177.584 -0.360 0.000 1.725 65 A CA 0.233 51.830 52.037 -0.734 0.000 1.400 65 A CB -0.315 18.440 19.000 -0.408 0.000 0.973 65 A HN 0.308 nan 8.150 nan 0.000 0.635 66 K N 0.415 120.603 120.400 -0.354 0.000 2.514 66 K HA 0.186 4.493 4.320 -0.021 0.000 0.207 66 K C 0.873 177.309 176.600 -0.273 0.000 1.035 66 K CA 0.456 56.542 56.287 -0.336 0.000 1.113 66 K CB 0.827 32.965 32.500 -0.604 0.000 0.846 66 K HN 0.514 nan 8.250 nan 0.000 0.491 67 G N 0.554 109.242 108.800 -0.186 0.000 2.736 67 G HA2 0.259 4.207 3.960 -0.021 0.000 0.229 67 G HA3 0.259 4.207 3.960 -0.021 0.000 0.229 67 G C 0.413 175.273 174.900 -0.067 0.000 1.380 67 G CA -0.267 44.777 45.100 -0.094 0.000 1.040 67 G HN 0.009 nan 8.290 nan 0.000 0.568 68 K N -0.886 119.493 120.400 -0.034 0.000 2.425 68 K HA 0.174 4.482 4.320 -0.021 0.000 0.201 68 K C 0.049 176.623 176.600 -0.043 0.000 1.128 68 K CA 0.176 56.439 56.287 -0.041 0.000 1.000 68 K CB 0.564 33.038 32.500 -0.043 0.000 0.961 68 K HN 0.605 nan 8.250 nan 0.000 0.555 69 N N -0.446 118.237 118.700 -0.028 0.000 3.157 69 N HA 0.070 4.798 4.740 -0.021 0.000 0.291 69 N C -1.121 174.364 175.510 -0.042 0.000 1.515 69 N CA -0.730 52.291 53.050 -0.048 0.000 0.807 69 N CB 0.563 39.009 38.487 -0.067 0.000 1.672 69 N HN -0.184 nan 8.380 nan 0.000 0.592 70 D N -2.965 117.378 120.400 -0.095 0.000 2.593 70 D HA 0.292 4.920 4.640 -0.021 0.000 0.241 70 D C 0.904 177.024 176.300 -0.300 0.000 1.257 70 D CA -0.049 53.889 54.000 -0.103 0.000 0.828 70 D CB -0.360 40.405 40.800 -0.058 0.000 1.049 70 D HN 1.035 nan 8.370 nan 0.000 0.490 71 G N -0.408 108.015 108.800 -0.629 0.000 2.213 71 G HA2 -0.230 3.718 3.960 -0.021 0.000 0.236 71 G HA3 -0.230 3.718 3.960 -0.021 0.000 0.236 71 G C 0.275 174.848 174.900 -0.545 0.000 0.991 71 G CA 0.231 44.471 45.100 -1.434 0.000 0.629 71 G HN 0.461 nan 8.290 nan 0.000 0.517 72 T N 0.896 115.307 114.554 -0.239 0.000 2.779 72 T HA 0.620 4.958 4.350 -0.021 0.000 0.280 72 T C -0.377 174.312 174.700 -0.019 0.000 0.987 72 T CA -0.289 61.767 62.100 -0.074 0.000 0.966 72 T CB 2.551 71.359 68.868 -0.100 0.000 0.933 72 T HN 0.601 nan 8.240 nan 0.000 0.442 73 V N 4.219 124.178 119.914 0.076 0.000 2.577 73 V HA 0.367 4.475 4.120 -0.021 0.000 0.303 73 V C 0.038 176.143 176.094 0.018 0.000 1.042 73 V CA -0.959 61.311 62.300 -0.050 0.000 0.872 73 V CB 1.589 33.194 31.823 -0.363 0.000 0.998 73 V HN 1.015 nan 8.190 nan 0.000 0.423 74 Q N 3.065 122.838 119.800 -0.046 0.000 2.439 74 Q HA -0.248 4.079 4.340 -0.021 0.000 0.325 74 Q C 1.252 177.247 176.000 -0.008 0.000 1.372 74 Q CA 0.892 56.685 55.803 -0.016 0.000 0.909 74 Q CB -1.310 27.437 28.738 0.015 0.000 1.167 74 Q HN 1.678 nan 8.270 nan 0.000 0.418 75 G N -0.240 108.541 108.800 -0.031 0.000 2.175 75 G HA2 -0.391 3.556 3.960 -0.021 0.000 0.265 75 G HA3 -0.391 3.556 3.960 -0.021 0.000 0.265 75 G C 0.032 174.883 174.900 -0.080 0.000 0.979 75 G CA 0.673 45.744 45.100 -0.048 0.000 0.663 75 G HN 0.420 nan 8.290 nan 0.000 0.533 76 R N 0.181 120.621 120.500 -0.101 0.000 2.494 76 R HA 0.613 4.940 4.340 -0.021 0.000 0.305 76 R C -0.055 176.010 176.300 -0.391 0.000 0.959 76 R CA -0.815 55.123 56.100 -0.270 0.000 0.864 76 R CB 0.792 30.879 30.300 -0.355 0.000 1.159 76 R HN 0.106 nan 8.270 nan 0.000 0.446 77 K N 4.003 124.167 120.400 -0.394 0.000 2.262 77 K HA 0.135 4.443 4.320 -0.021 0.000 0.282 77 K C -0.497 175.859 176.600 -0.406 0.000 1.066 77 K CA -0.174 55.939 56.287 -0.291 0.000 0.901 77 K CB 0.582 32.986 32.500 -0.161 0.000 1.089 77 K HN 0.669 nan 8.250 nan 0.000 0.476 78 Y N 3.963 124.215 120.300 -0.080 0.000 2.524 78 Y HA 0.122 4.661 4.550 -0.019 0.000 0.270 78 Y C 0.167 176.195 175.900 0.213 0.000 1.094 78 Y CA -0.229 57.840 58.100 -0.050 0.000 1.276 78 Y CB 0.432 38.853 38.460 -0.065 0.000 1.130 78 Y HN 0.574 nan 8.280 nan 0.000 0.536 79 F N -3.546 116.509 119.950 0.176 0.000 3.052 79 F HA 0.727 5.247 4.527 -0.011 0.000 0.323 79 F C -1.179 174.667 175.800 0.076 0.000 1.178 79 F CA -1.573 56.502 58.000 0.125 0.000 0.892 79 F CB 1.074 40.153 39.000 0.131 0.000 1.416 79 F HN -0.466 nan 8.300 nan 0.000 0.488 80 T N 1.263 115.970 114.554 0.254 0.000 2.848 80 T HA 0.684 5.021 4.350 -0.021 0.000 0.285 80 T C -0.953 173.861 174.700 0.190 0.000 0.995 80 T CA -0.390 61.769 62.100 0.097 0.000 0.970 80 T CB 1.079 69.990 68.868 0.071 0.000 0.976 80 T HN 1.249 nan 8.240 nan 0.000 0.441 81 C N 0.769 120.125 119.300 0.095 0.000 3.284 81 C HA 0.699 5.146 4.460 -0.021 0.000 0.348 81 C C -1.150 173.856 174.990 0.027 0.000 1.448 81 C CA -1.111 57.963 59.018 0.093 0.000 1.223 81 C CB 0.846 28.713 27.740 0.212 0.000 1.588 81 C HN 0.675 nan 8.230 nan 0.000 0.451 82 D N 1.503 121.887 120.400 -0.027 0.000 2.357 82 D HA 0.273 4.900 4.640 -0.021 0.000 0.242 82 D C 0.030 176.403 176.300 0.121 0.000 1.153 82 D CA 0.271 54.268 54.000 -0.005 0.000 0.918 82 D CB 0.632 41.360 40.800 -0.120 0.000 1.181 82 D HN 0.530 nan 8.370 nan 0.000 0.435 83 E N 0.032 120.292 120.200 0.100 0.000 2.452 83 E HA 0.206 4.543 4.350 -0.021 0.000 0.261 83 E C 1.209 177.885 176.600 0.127 0.000 0.987 83 E CA 0.354 56.803 56.400 0.082 0.000 0.926 83 E CB 0.438 30.162 29.700 0.041 0.000 0.934 83 E HN 0.728 nan 8.360 nan 0.000 0.452 84 G N 3.111 111.944 108.800 0.055 0.000 2.184 84 G HA2 -0.332 3.616 3.960 -0.021 0.000 0.264 84 G HA3 -0.332 3.616 3.960 -0.021 0.000 0.264 84 G C 0.756 175.612 174.900 -0.073 0.000 0.975 84 G CA 0.542 45.630 45.100 -0.021 0.000 0.642 84 G HN 0.701 nan 8.290 nan 0.000 0.536 85 H N 0.360 119.436 119.070 0.010 0.000 2.582 85 H HA 0.256 4.798 4.556 -0.023 0.000 0.269 85 H C 1.933 177.302 175.328 0.069 0.000 0.962 85 H CA 0.758 56.824 56.048 0.030 0.000 1.230 85 H CB 0.642 30.433 29.762 0.048 0.000 1.445 85 H HN 0.464 nan 8.280 nan 0.000 0.528 86 G N 1.131 110.048 108.800 0.195 0.000 2.395 86 G HA2 0.478 4.425 3.960 -0.021 0.000 0.283 86 G HA3 0.478 4.425 3.960 -0.021 0.000 0.283 86 G C -0.788 174.186 174.900 0.123 0.000 1.178 86 G CA -0.266 44.985 45.100 0.252 0.000 0.837 86 G HN 0.203 nan 8.290 nan 0.000 0.518 87 I N 0.359 120.996 120.570 0.112 0.000 2.775 87 I HA 0.550 4.707 4.170 -0.021 0.000 0.295 87 I C -1.619 174.502 176.117 0.006 0.000 1.287 87 I CA -1.052 60.284 61.300 0.060 0.000 1.029 87 I CB 2.148 40.178 38.000 0.050 0.000 1.282 87 I HN 0.365 nan 8.210 nan 0.000 0.426 88 F N 6.775 126.802 119.950 0.127 0.000 2.444 88 F HA 0.666 5.180 4.527 -0.023 0.000 0.342 88 F C -0.087 175.952 175.800 0.399 0.000 1.121 88 F CA -0.389 57.756 58.000 0.243 0.000 0.997 88 F CB 1.878 40.907 39.000 0.048 0.000 1.130 88 F HN 0.201 nan 8.300 nan 0.000 0.454 89 V N 1.107 121.421 119.914 0.666 0.000 3.160 89 V HA 0.696 4.803 4.120 -0.021 0.000 0.310 89 V C -0.456 175.845 176.094 0.345 0.000 1.181 89 V CA -1.332 61.277 62.300 0.516 0.000 1.047 89 V CB 1.859 33.828 31.823 0.243 0.000 1.068 89 V HN 0.529 nan 8.190 nan 0.000 0.441 90 R N 0.815 121.325 120.500 0.016 0.000 2.582 90 R HA 0.292 4.620 4.340 -0.021 0.000 0.271 90 R C 1.103 177.361 176.300 -0.070 0.000 1.078 90 R CA -0.042 55.933 56.100 -0.210 0.000 1.127 90 R CB 0.497 30.624 30.300 -0.289 0.000 1.038 90 R HN 1.016 nan 8.270 nan 0.000 0.500 91 Q N 0.977 120.721 119.800 -0.093 0.000 2.234 91 Q HA -0.162 4.166 4.340 -0.021 0.000 0.206 91 Q C 1.462 177.430 176.000 -0.054 0.000 0.980 91 Q CA 2.028 57.798 55.803 -0.054 0.000 0.869 91 Q CB 0.155 28.856 28.738 -0.063 0.000 0.912 91 Q HN 0.745 nan 8.270 nan 0.000 0.436 92 S N -0.609 115.052 115.700 -0.066 0.000 2.442 92 S HA -0.190 4.267 4.470 -0.021 0.000 0.236 92 S C 1.618 176.196 174.600 -0.037 0.000 1.007 92 S CA 1.012 59.180 58.200 -0.053 0.000 0.965 92 S CB -0.094 63.071 63.200 -0.057 0.000 0.773 92 S HN 0.438 nan 8.310 nan 0.000 0.504 93 Q N -0.058 119.728 119.800 -0.023 0.000 2.365 93 Q HA 0.273 4.600 4.340 -0.021 0.000 0.203 93 Q C -0.717 175.275 176.000 -0.013 0.000 0.929 93 Q CA -0.035 55.767 55.803 -0.002 0.000 0.948 93 Q CB 0.178 28.937 28.738 0.034 0.000 1.043 93 Q HN 0.455 nan 8.270 nan 0.000 0.505 94 I N 1.023 121.572 120.570 -0.035 0.000 2.441 94 I HA 0.293 4.451 4.170 -0.021 0.000 0.295 94 I C -0.323 175.734 176.117 -0.101 0.000 0.994 94 I CA -0.356 60.907 61.300 -0.061 0.000 1.144 94 I CB 1.725 39.696 38.000 -0.049 0.000 1.314 94 I HN 0.030 nan 8.210 nan 0.000 0.445 95 Q N 4.598 124.299 119.800 -0.165 0.000 2.325 95 Q HA 0.528 4.856 4.340 -0.021 0.000 0.270 95 Q C -1.370 174.419 176.000 -0.352 0.000 1.020 95 Q CA -0.552 55.119 55.803 -0.220 0.000 0.785 95 Q CB 2.338 30.943 28.738 -0.222 0.000 1.259 95 Q HN 0.478 nan 8.270 nan 0.000 0.452 96 V N 4.451 124.216 119.914 -0.248 0.000 2.583 96 V HA 0.272 4.380 4.120 -0.021 0.000 0.287 96 V C 0.217 176.169 176.094 -0.235 0.000 1.051 96 V CA -0.241 61.928 62.300 -0.218 0.000 1.010 96 V CB 0.181 31.954 31.823 -0.083 0.000 0.988 96 V HN 0.654 nan 8.190 nan 0.000 0.478 97 F N 0.000 119.947 119.950 -0.006 0.000 2.286 97 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 97 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 97 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574