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 2hkn_1_A DATA FIRST_RESID 16 DATA SEQUENCE SHMSXXXXXX PLRVGSRVEV IGKGHRGTVA YVGATLFATG 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 0.000 174.547 174.600 -0.088 0.000 1.055 16 S CA 0.000 58.223 58.200 0.039 0.000 1.107 16 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 17 H N 3.384 122.455 119.070 0.002 0.000 2.538 17 H HA 0.438 4.978 4.556 -0.026 0.000 0.353 17 H C 1.082 176.411 175.328 0.002 0.000 1.109 17 H CA -0.578 55.471 56.048 0.002 0.000 1.192 17 H CB 1.456 31.219 29.762 0.002 0.000 1.555 17 H HN 0.670 nan 8.280 nan 0.000 0.518 18 M N 1.051 120.713 119.600 0.104 0.000 2.296 18 M HA -0.010 4.455 4.480 -0.026 0.000 0.265 18 M C 0.107 176.444 176.300 0.063 0.000 1.064 18 M CA 1.479 56.817 55.300 0.062 0.000 1.109 18 M CB 0.335 32.957 32.600 0.036 0.000 1.396 18 M HN 0.387 nan 8.290 nan 0.000 0.430 27 L N 3.145 124.370 121.223 0.003 0.000 2.331 27 L HA 0.531 4.856 4.340 -0.026 0.000 0.278 27 L C 0.100 176.973 176.870 0.004 0.000 1.106 27 L CA 0.389 55.231 54.840 0.004 0.000 0.824 27 L CB 0.210 42.271 42.059 0.003 0.000 1.142 27 L HN 0.357 nan 8.230 nan 0.000 0.443 28 R N 3.217 123.720 120.500 0.005 0.000 2.711 28 R HA 0.580 4.904 4.340 -0.026 0.000 0.284 28 R C -1.024 175.281 176.300 0.008 0.000 0.968 28 R CA -1.153 54.951 56.100 0.007 0.000 0.924 28 R CB 1.887 32.191 30.300 0.007 0.000 1.162 28 R HN 0.434 nan 8.270 nan 0.000 0.465 29 V N 2.353 122.273 119.914 0.010 0.000 2.617 29 V HA 0.125 4.229 4.120 -0.026 0.000 0.304 29 V C 1.341 177.444 176.094 0.014 0.000 1.040 29 V CA 2.096 64.403 62.300 0.012 0.000 1.149 29 V CB 0.829 32.661 31.823 0.015 0.000 0.914 29 V HN 1.147 nan 8.190 nan 0.000 0.487 30 G N 3.850 112.658 108.800 0.014 0.000 2.213 30 G HA2 -0.221 3.723 3.960 -0.026 0.000 0.226 30 G HA3 -0.221 3.723 3.960 -0.026 0.000 0.226 30 G C 0.399 175.305 174.900 0.010 0.000 0.992 30 G CA 0.099 45.206 45.100 0.013 0.000 0.632 30 G HN 0.727 nan 8.290 nan 0.000 0.511 31 S N 1.839 117.544 115.700 0.009 0.000 2.564 31 S HA 0.544 4.998 4.470 -0.026 0.000 0.278 31 S C 0.721 175.326 174.600 0.008 0.000 1.333 31 S CA -0.525 57.680 58.200 0.008 0.000 1.048 31 S CB 0.803 64.007 63.200 0.007 0.000 0.900 31 S HN 0.394 nan 8.310 nan 0.000 0.505 32 R N 2.018 122.523 120.500 0.007 0.000 2.438 32 R HA 0.377 4.701 4.340 -0.026 0.000 0.287 32 R C 0.005 176.309 176.300 0.007 0.000 1.077 32 R CA -0.164 55.940 56.100 0.007 0.000 1.034 32 R CB 0.237 30.541 30.300 0.007 0.000 0.993 32 R HN 0.521 nan 8.270 nan 0.000 0.459 33 V N -0.986 118.932 119.914 0.008 0.000 3.159 33 V HA 0.580 4.684 4.120 -0.026 0.000 0.308 33 V C -0.737 175.362 176.094 0.009 0.000 1.190 33 V CA -1.142 61.163 62.300 0.008 0.000 1.037 33 V CB 2.494 34.321 31.823 0.007 0.000 1.060 33 V HN 0.638 nan 8.190 nan 0.000 0.437 34 E N 0.762 120.967 120.200 0.009 0.000 2.171 34 E HA 0.691 5.025 4.350 -0.026 0.000 0.271 34 E C -1.371 175.235 176.600 0.010 0.000 0.916 34 E CA -0.566 55.840 56.400 0.011 0.000 0.774 34 E CB 2.032 31.738 29.700 0.011 0.000 1.128 34 E HN 0.770 nan 8.360 nan 0.000 0.403 35 V N 5.743 125.664 119.914 0.012 0.000 2.370 35 V HA 0.331 4.435 4.120 -0.026 0.000 0.283 35 V C -0.291 175.811 176.094 0.012 0.000 1.023 35 V CA -0.861 61.445 62.300 0.011 0.000 0.857 35 V CB 1.164 32.993 31.823 0.011 0.000 0.985 35 V HN 0.644 nan 8.190 nan 0.000 0.443 36 I N 4.745 125.320 120.570 0.008 0.000 2.312 36 I HA 0.430 4.584 4.170 -0.026 0.000 0.291 36 I C 1.037 177.156 176.117 0.004 0.000 1.031 36 I CA 0.286 61.591 61.300 0.008 0.000 1.293 36 I CB 0.698 38.700 38.000 0.003 0.000 1.403 36 I HN 0.680 nan 8.210 nan 0.000 0.484 37 G N 5.497 114.302 108.800 0.009 0.000 2.504 37 G HA2 0.222 4.167 3.960 -0.026 0.000 0.257 37 G HA3 0.222 4.167 3.960 -0.026 0.000 0.257 37 G C -0.069 174.813 174.900 -0.030 0.000 1.451 37 G CA -0.470 44.630 45.100 0.000 0.000 1.059 37 G HN 0.557 nan 8.290 nan 0.000 0.550 38 K N -0.154 120.210 120.400 -0.061 0.000 2.401 38 K HA 0.442 4.747 4.320 -0.026 0.000 0.278 38 K C 0.706 177.135 176.600 -0.284 0.000 1.018 38 K CA 0.438 56.634 56.287 -0.153 0.000 0.981 38 K CB 0.347 32.745 32.500 -0.169 0.000 0.933 38 K HN 0.517 nan 8.250 nan 0.000 0.477 39 G N 2.507 111.156 108.800 -0.252 0.000 2.580 39 G HA2 0.304 4.248 3.960 -0.026 0.000 0.278 39 G HA3 0.304 4.248 3.960 -0.026 0.000 0.278 39 G C -1.113 173.497 174.900 -0.483 0.000 1.212 39 G CA -0.449 44.513 45.100 -0.232 0.000 0.939 39 G HN 0.776 nan 8.290 nan 0.000 0.513 40 H N -1.046 118.048 119.070 0.040 0.000 2.771 40 H HA 0.402 4.943 4.556 -0.025 0.000 0.361 40 H C -0.039 175.336 175.328 0.079 0.000 1.108 40 H CA -0.753 55.326 56.048 0.052 0.000 1.201 40 H CB 1.735 31.516 29.762 0.032 0.000 1.681 40 H HN 0.367 nan 8.280 nan 0.000 0.534 41 R N 1.566 122.198 120.500 0.220 0.000 2.531 41 R HA 0.648 4.973 4.340 -0.026 0.000 0.273 41 R C 0.065 176.476 176.300 0.186 0.000 1.070 41 R CA -0.271 55.973 56.100 0.240 0.000 1.112 41 R CB 1.027 31.472 30.300 0.241 0.000 1.049 41 R HN 0.820 nan 8.270 nan 0.000 0.508 42 G N -0.179 108.727 108.800 0.176 0.000 2.489 42 G HA2 0.303 4.248 3.960 -0.026 0.000 0.305 42 G HA3 0.303 4.248 3.960 -0.026 0.000 0.305 42 G C -1.481 173.473 174.900 0.089 0.000 1.311 42 G CA -0.475 44.692 45.100 0.112 0.000 0.813 42 G HN 0.387 nan 8.290 nan 0.000 0.480 43 T N 0.419 114.993 114.554 0.032 0.000 2.848 43 T HA 0.500 4.835 4.350 -0.026 0.000 0.285 43 T C -0.067 174.592 174.700 -0.068 0.000 0.995 43 T CA -0.299 61.804 62.100 0.005 0.000 0.970 43 T CB 1.732 70.605 68.868 0.007 0.000 0.976 43 T HN 0.526 nan 8.240 nan 0.000 0.441 44 V N 3.255 123.128 119.914 -0.068 0.000 2.485 44 V HA 0.288 4.393 4.120 -0.026 0.000 0.287 44 V C 1.174 177.171 176.094 -0.161 0.000 1.022 44 V CA 0.364 62.591 62.300 -0.122 0.000 1.067 44 V CB 0.496 32.275 31.823 -0.073 0.000 0.967 44 V HN 1.152 nan 8.190 nan 0.000 0.479 45 A N 4.726 127.352 122.820 -0.323 0.000 2.085 45 A HA 0.315 4.619 4.320 -0.026 0.000 0.208 45 A C 0.354 177.886 177.584 -0.087 0.000 1.191 45 A CA 0.361 52.207 52.037 -0.318 0.000 0.799 45 A CB 0.317 18.866 19.000 -0.751 0.000 0.877 45 A HN 0.777 nan 8.150 nan 0.000 0.473 46 Y N -1.131 119.023 120.300 -0.243 0.000 2.482 46 Y HA 0.529 5.067 4.550 -0.019 0.000 0.334 46 Y C -1.750 174.189 175.900 0.065 0.000 1.091 46 Y CA -1.043 57.072 58.100 0.025 0.000 1.027 46 Y CB 1.857 40.467 38.460 0.250 0.000 1.306 46 Y HN -0.081 nan 8.280 nan 0.000 0.446 47 V N 5.568 125.188 119.914 -0.489 0.000 2.577 47 V HA 0.955 5.059 4.120 -0.026 0.000 0.303 47 V C -0.014 175.753 176.094 -0.545 0.000 1.042 47 V CA 0.156 62.273 62.300 -0.305 0.000 0.872 47 V CB 1.020 32.752 31.823 -0.151 0.000 0.998 47 V HN 1.230 nan 8.190 nan 0.000 0.423 48 G N 3.108 111.793 108.800 -0.191 0.000 2.339 48 G HA2 0.579 4.524 3.960 -0.026 0.000 0.275 48 G HA3 0.579 4.524 3.960 -0.026 0.000 0.275 48 G C -0.530 174.508 174.900 0.231 0.000 1.323 48 G CA -0.008 45.063 45.100 -0.048 0.000 0.927 48 G HN 1.230 nan 8.290 nan 0.000 0.486 49 A N -0.668 122.276 122.820 0.207 0.000 2.366 49 A HA 0.855 5.159 4.320 -0.026 0.000 0.249 49 A C 0.894 178.592 177.584 0.191 0.000 1.084 49 A CA 1.297 53.449 52.037 0.191 0.000 0.794 49 A CB 0.273 19.342 19.000 0.116 0.000 1.034 49 A HN 2.395 nan 8.150 nan 0.000 0.491 50 T N -1.739 112.767 114.554 -0.081 0.000 2.841 50 T HA 0.523 4.857 4.350 -0.026 0.000 0.296 50 T C 0.478 174.981 174.700 -0.329 0.000 1.166 50 T CA -0.672 61.186 62.100 -0.404 0.000 1.007 50 T CB 0.700 68.635 68.868 -1.555 0.000 1.253 50 T HN 0.338 nan 8.240 nan 0.000 0.511 51 L N 0.421 121.550 121.223 -0.157 0.000 2.341 51 L HA 0.194 4.519 4.340 -0.026 0.000 0.214 51 L C 1.994 178.794 176.870 -0.116 0.000 1.115 51 L CA 0.776 55.577 54.840 -0.066 0.000 0.820 51 L CB -0.391 41.702 42.059 0.057 0.000 0.944 51 L HN 0.802 nan 8.230 nan 0.000 0.452 52 F N -0.937 118.896 119.950 -0.195 0.000 2.710 52 F HA 0.529 5.037 4.527 -0.032 0.000 0.298 52 F C 0.666 176.362 175.800 -0.174 0.000 1.137 52 F CA -0.098 57.764 58.000 -0.230 0.000 1.444 52 F CB -0.352 38.429 39.000 -0.365 0.000 1.111 52 F HN -0.089 nan 8.300 nan 0.000 0.580 53 A N 0.108 122.700 122.820 -0.382 0.000 2.586 53 A HA 0.526 4.830 4.320 -0.026 0.000 0.291 53 A C -0.100 177.536 177.584 0.086 0.000 1.062 53 A CA -0.406 51.623 52.037 -0.013 0.000 0.666 53 A CB -0.087 19.088 19.000 0.292 0.000 1.281 53 A HN 0.287 nan 8.150 nan 0.000 0.421 54 T N -0.417 114.224 114.554 0.143 0.000 2.766 54 T HA 0.627 4.962 4.350 -0.026 0.000 0.295 54 T C 1.093 175.843 174.700 0.083 0.000 1.024 54 T CA 0.902 63.056 62.100 0.091 0.000 1.018 54 T CB 0.672 69.566 68.868 0.044 0.000 1.002 54 T HN 2.732 nan 8.240 nan 0.000 0.532 55 G N 0.527 109.330 108.800 0.004 0.000 2.698 55 G HA2 -0.199 3.745 3.960 -0.026 0.000 0.233 55 G HA3 -0.199 3.745 3.960 -0.026 0.000 0.233 55 G C -0.486 174.349 174.900 -0.108 0.000 1.352 55 G CA 0.074 45.123 45.100 -0.085 0.000 0.879 55 G HN 1.062 nan 8.290 nan 0.000 0.567 56 K N -0.570 119.700 120.400 -0.217 0.000 2.183 56 K HA 0.567 4.872 4.320 -0.026 0.000 0.274 56 K C -0.988 175.443 176.600 -0.283 0.000 1.009 56 K CA -0.827 55.379 56.287 -0.136 0.000 0.888 56 K CB 0.756 33.197 32.500 -0.098 0.000 1.078 56 K HN 0.487 nan 8.250 nan 0.000 0.459 57 W N 2.679 124.025 121.300 0.076 0.000 2.761 57 W HA 0.415 5.065 4.660 -0.016 0.000 0.340 57 W C -1.111 175.585 176.519 0.295 0.000 1.072 57 W CA -0.858 56.610 57.345 0.205 0.000 1.215 57 W CB 1.999 31.590 29.460 0.217 0.000 1.420 57 W HN 0.103 nan 8.180 nan 0.000 0.519 58 V N 2.768 123.012 119.914 0.550 0.000 2.378 58 V HA 0.615 4.719 4.120 -0.026 0.000 0.288 58 V C 0.348 176.589 176.094 0.245 0.000 1.016 58 V CA -0.868 61.618 62.300 0.310 0.000 0.840 58 V CB 0.877 32.776 31.823 0.128 0.000 0.994 58 V HN 0.696 nan 8.190 nan 0.000 0.431 59 G N 3.898 112.713 108.800 0.025 0.000 2.333 59 G HA2 0.551 4.495 3.960 -0.026 0.000 0.290 59 G HA3 0.551 4.495 3.960 -0.026 0.000 0.290 59 G C -0.726 173.771 174.900 -0.671 0.000 1.150 59 G CA -0.220 44.479 45.100 -0.669 0.000 0.895 59 G HN 0.542 nan 8.290 nan 0.000 0.444 60 V N 3.929 123.532 119.914 -0.519 0.000 2.604 60 V HA 0.379 4.484 4.120 -0.026 0.000 0.305 60 V C 0.033 175.977 176.094 -0.249 0.000 1.043 60 V CA -0.729 61.373 62.300 -0.331 0.000 0.888 60 V CB 1.975 33.732 31.823 -0.110 0.000 0.995 60 V HN 0.656 nan 8.190 nan 0.000 0.429 61 I N 5.296 125.757 120.570 -0.181 0.000 2.291 61 I HA 0.288 4.442 4.170 -0.026 0.000 0.292 61 I C -0.085 176.082 176.117 0.083 0.000 1.064 61 I CA -0.079 61.241 61.300 0.033 0.000 1.269 61 I CB 0.625 38.655 38.000 0.050 0.000 1.418 61 I HN 0.374 nan 8.210 nan 0.000 0.485 62 L N 5.825 127.124 121.223 0.128 0.000 2.417 62 L HA 0.134 4.458 4.340 -0.026 0.000 0.268 62 L C 1.150 178.153 176.870 0.223 0.000 1.158 62 L CA -0.344 54.569 54.840 0.121 0.000 0.819 62 L CB 0.557 42.632 42.059 0.027 0.000 1.112 62 L HN 0.550 nan 8.230 nan 0.000 0.458 63 D N 0.682 121.185 120.400 0.173 0.000 2.117 63 D HA -0.094 4.530 4.640 -0.026 0.000 0.197 63 D C 0.406 176.845 176.300 0.231 0.000 0.987 63 D CA 1.360 55.475 54.000 0.191 0.000 0.829 63 D CB 0.172 41.047 40.800 0.126 0.000 0.961 63 D HN 0.555 nan 8.370 nan 0.000 0.460 64 E N -0.367 119.876 120.200 0.072 0.000 2.250 64 E HA 0.532 4.866 4.350 -0.026 0.000 0.269 64 E C -0.383 175.927 176.600 -0.483 0.000 1.018 64 E CA -0.603 55.744 56.400 -0.089 0.000 0.873 64 E CB 1.489 31.172 29.700 -0.028 0.000 1.134 64 E HN -0.066 nan 8.360 nan 0.000 0.403 65 A N 2.818 125.278 122.820 -0.600 0.000 3.029 65 A HA 0.018 4.323 4.320 -0.026 0.000 0.251 65 A C 0.250 177.626 177.584 -0.347 0.000 1.749 65 A CA 0.117 51.744 52.037 -0.683 0.000 1.386 65 A CB -0.302 18.474 19.000 -0.374 0.000 1.043 65 A HN 0.303 nan 8.150 nan 0.000 0.638 66 K N 0.474 120.665 120.400 -0.347 0.000 2.455 66 K HA 0.182 4.486 4.320 -0.026 0.000 0.206 66 K C 0.847 177.294 176.600 -0.254 0.000 1.027 66 K CA 0.425 56.520 56.287 -0.319 0.000 1.113 66 K CB 0.917 33.076 32.500 -0.570 0.000 0.850 66 K HN 0.527 nan 8.250 nan 0.000 0.503 67 G N 0.605 109.295 108.800 -0.184 0.000 2.671 67 G HA2 0.227 4.171 3.960 -0.026 0.000 0.275 67 G HA3 0.227 4.171 3.960 -0.026 0.000 0.275 67 G C 0.573 175.437 174.900 -0.060 0.000 1.368 67 G CA -0.281 44.766 45.100 -0.089 0.000 1.044 67 G HN -0.091 nan 8.290 nan 0.000 0.543 68 K N -0.756 119.629 120.400 -0.025 0.000 2.399 68 K HA 0.129 4.433 4.320 -0.026 0.000 0.196 68 K C 0.181 176.763 176.600 -0.031 0.000 1.103 68 K CA 0.290 56.558 56.287 -0.031 0.000 0.986 68 K CB 0.546 33.027 32.500 -0.032 0.000 0.952 68 K HN 0.651 nan 8.250 nan 0.000 0.541 69 N N -0.004 118.688 118.700 -0.014 0.000 3.031 69 N HA 0.065 4.789 4.740 -0.026 0.000 0.277 69 N C -0.908 174.579 175.510 -0.039 0.000 1.482 69 N CA -0.681 52.347 53.050 -0.036 0.000 0.816 69 N CB 0.516 38.975 38.487 -0.047 0.000 1.594 69 N HN -0.207 nan 8.380 nan 0.000 0.569 70 D N -2.662 117.680 120.400 -0.096 0.000 2.559 70 D HA 0.280 4.905 4.640 -0.026 0.000 0.234 70 D C 0.935 177.040 176.300 -0.325 0.000 1.226 70 D CA -0.027 53.905 54.000 -0.113 0.000 0.830 70 D CB -0.485 40.273 40.800 -0.069 0.000 1.028 70 D HN 1.038 nan 8.370 nan 0.000 0.492 71 G N -0.465 107.946 108.800 -0.648 0.000 2.217 71 G HA2 -0.238 3.706 3.960 -0.026 0.000 0.246 71 G HA3 -0.238 3.706 3.960 -0.026 0.000 0.246 71 G C 0.320 174.884 174.900 -0.560 0.000 0.990 71 G CA 0.300 44.521 45.100 -1.464 0.000 0.627 71 G HN 0.481 nan 8.290 nan 0.000 0.522 72 T N 0.734 115.138 114.554 -0.250 0.000 2.794 72 T HA 0.620 4.955 4.350 -0.026 0.000 0.280 72 T C -0.339 174.351 174.700 -0.017 0.000 0.987 72 T CA -0.268 61.774 62.100 -0.097 0.000 0.993 72 T CB 2.581 71.374 68.868 -0.125 0.000 0.939 72 T HN 0.600 nan 8.240 nan 0.000 0.449 73 V N 4.167 124.124 119.914 0.071 0.000 2.577 73 V HA 0.324 4.428 4.120 -0.026 0.000 0.303 73 V C 0.078 176.167 176.094 -0.008 0.000 1.042 73 V CA -0.993 61.291 62.300 -0.027 0.000 0.872 73 V CB 1.559 33.231 31.823 -0.253 0.000 0.998 73 V HN 1.013 nan 8.190 nan 0.000 0.423 74 Q N 3.439 123.200 119.800 -0.065 0.000 2.406 74 Q HA -0.287 4.037 4.340 -0.026 0.000 0.339 74 Q C 1.293 177.277 176.000 -0.027 0.000 1.337 74 Q CA 1.106 56.885 55.803 -0.041 0.000 0.985 74 Q CB -1.209 27.512 28.738 -0.029 0.000 1.216 74 Q HN 1.554 nan 8.270 nan 0.000 0.415 75 G N -0.540 108.230 108.800 -0.049 0.000 2.254 75 G HA2 -0.332 3.613 3.960 -0.026 0.000 0.225 75 G HA3 -0.332 3.613 3.960 -0.026 0.000 0.225 75 G C 0.111 174.946 174.900 -0.108 0.000 1.003 75 G CA 0.052 45.114 45.100 -0.065 0.000 0.622 75 G HN 0.370 nan 8.290 nan 0.000 0.507 76 R N 1.015 121.425 120.500 -0.150 0.000 2.393 76 R HA 0.562 4.887 4.340 -0.026 0.000 0.310 76 R C 0.039 176.049 176.300 -0.484 0.000 0.968 76 R CA -0.645 55.248 56.100 -0.345 0.000 0.867 76 R CB 0.765 30.772 30.300 -0.487 0.000 1.124 76 R HN 0.125 nan 8.270 nan 0.000 0.450 77 K N 3.561 123.707 120.400 -0.424 0.000 2.276 77 K HA 0.071 4.375 4.320 -0.026 0.000 0.285 77 K C -0.468 175.859 176.600 -0.454 0.000 1.062 77 K CA 0.055 56.142 56.287 -0.333 0.000 0.918 77 K CB 0.602 32.992 32.500 -0.183 0.000 1.055 77 K HN 0.607 nan 8.250 nan 0.000 0.477 78 Y N 3.755 123.994 120.300 -0.102 0.000 2.607 78 Y HA 0.121 4.659 4.550 -0.021 0.000 0.276 78 Y C 0.203 176.206 175.900 0.172 0.000 1.117 78 Y CA -0.116 57.927 58.100 -0.096 0.000 1.273 78 Y CB 0.409 38.823 38.460 -0.077 0.000 1.282 78 Y HN 0.600 nan 8.280 nan 0.000 0.514 79 F N -3.164 116.883 119.950 0.161 0.000 3.016 79 F HA 0.791 5.308 4.527 -0.016 0.000 0.324 79 F C -0.979 174.863 175.800 0.069 0.000 1.196 79 F CA -1.616 56.456 58.000 0.120 0.000 0.929 79 F CB 1.065 40.138 39.000 0.123 0.000 1.440 79 F HN -0.462 nan 8.300 nan 0.000 0.505 80 T N 1.023 115.704 114.554 0.212 0.000 2.886 80 T HA 0.674 5.008 4.350 -0.026 0.000 0.292 80 T C -1.058 173.739 174.700 0.161 0.000 1.012 80 T CA -0.444 61.691 62.100 0.059 0.000 0.982 80 T CB 1.151 70.048 68.868 0.049 0.000 1.018 80 T HN 1.240 nan 8.240 nan 0.000 0.451 81 C N 0.616 119.956 119.300 0.067 0.000 3.284 81 C HA 0.674 5.118 4.460 -0.026 0.000 0.348 81 C C -1.313 173.689 174.990 0.020 0.000 1.448 81 C CA -1.144 57.923 59.018 0.082 0.000 1.223 81 C CB 0.837 28.700 27.740 0.205 0.000 1.588 81 C HN 0.702 nan 8.230 nan 0.000 0.451 82 D N 1.213 121.600 120.400 -0.020 0.000 2.339 82 D HA 0.246 4.871 4.640 -0.026 0.000 0.245 82 D C 0.125 176.491 176.300 0.110 0.000 1.115 82 D CA 0.360 54.362 54.000 0.002 0.000 0.917 82 D CB 0.662 41.415 40.800 -0.078 0.000 1.192 82 D HN 0.615 nan 8.370 nan 0.000 0.428 83 E N -0.151 120.098 120.200 0.082 0.000 2.529 83 E HA 0.151 4.486 4.350 -0.026 0.000 0.259 83 E C 1.015 177.686 176.600 0.118 0.000 0.966 83 E CA 0.628 57.070 56.400 0.070 0.000 0.937 83 E CB 0.355 30.074 29.700 0.032 0.000 0.923 83 E HN 0.727 nan 8.360 nan 0.000 0.468 84 G N 3.221 112.055 108.800 0.056 0.000 2.176 84 G HA2 -0.312 3.632 3.960 -0.026 0.000 0.253 84 G HA3 -0.312 3.632 3.960 -0.026 0.000 0.253 84 G C 0.633 175.488 174.900 -0.077 0.000 0.979 84 G CA 0.336 45.425 45.100 -0.017 0.000 0.641 84 G HN 0.769 nan 8.290 nan 0.000 0.530 85 H N 0.565 119.642 119.070 0.012 0.000 2.547 85 H HA 0.254 4.793 4.556 -0.028 0.000 0.272 85 H C 1.954 177.326 175.328 0.073 0.000 0.971 85 H CA 0.771 56.839 56.048 0.033 0.000 1.245 85 H CB 0.571 30.363 29.762 0.049 0.000 1.440 85 H HN 0.470 nan 8.280 nan 0.000 0.540 86 G N 1.199 110.122 108.800 0.205 0.000 2.372 86 G HA2 0.459 4.403 3.960 -0.026 0.000 0.283 86 G HA3 0.459 4.403 3.960 -0.026 0.000 0.283 86 G C -0.730 174.254 174.900 0.141 0.000 1.177 86 G CA -0.284 44.980 45.100 0.274 0.000 0.842 86 G HN 0.194 nan 8.290 nan 0.000 0.503 87 I N 0.621 121.260 120.570 0.115 0.000 2.722 87 I HA 0.569 4.724 4.170 -0.026 0.000 0.295 87 I C -1.446 174.669 176.117 -0.004 0.000 1.161 87 I CA -1.139 60.200 61.300 0.065 0.000 1.032 87 I CB 2.186 40.219 38.000 0.055 0.000 1.244 87 I HN 0.350 nan 8.210 nan 0.000 0.421 88 F N 6.665 126.703 119.950 0.147 0.000 2.436 88 F HA 0.656 5.166 4.527 -0.028 0.000 0.340 88 F C -0.036 176.004 175.800 0.399 0.000 1.113 88 F CA -0.346 57.810 58.000 0.260 0.000 1.022 88 F CB 1.862 40.936 39.000 0.122 0.000 1.128 88 F HN 0.195 nan 8.300 nan 0.000 0.466 89 V N 0.896 121.207 119.914 0.661 0.000 3.181 89 V HA 0.687 4.791 4.120 -0.026 0.000 0.308 89 V C -0.618 175.676 176.094 0.333 0.000 1.214 89 V CA -1.364 61.232 62.300 0.494 0.000 1.053 89 V CB 1.889 33.853 31.823 0.235 0.000 1.069 89 V HN 0.537 nan 8.190 nan 0.000 0.441 90 R N 0.851 121.370 120.500 0.030 0.000 2.531 90 R HA 0.328 4.652 4.340 -0.026 0.000 0.273 90 R C 1.120 177.380 176.300 -0.067 0.000 1.070 90 R CA -0.098 55.889 56.100 -0.189 0.000 1.112 90 R CB 0.538 30.671 30.300 -0.278 0.000 1.049 90 R HN 1.021 nan 8.270 nan 0.000 0.508 91 Q N 0.920 120.665 119.800 -0.091 0.000 2.197 91 Q HA -0.173 4.152 4.340 -0.026 0.000 0.207 91 Q C 1.369 177.334 176.000 -0.057 0.000 0.984 91 Q CA 1.876 57.643 55.803 -0.060 0.000 0.869 91 Q CB 0.138 28.833 28.738 -0.071 0.000 0.906 91 Q HN 0.591 nan 8.270 nan 0.000 0.426 92 S N 0.389 116.048 115.700 -0.069 0.000 2.392 92 S HA -0.184 4.271 4.470 -0.026 0.000 0.232 92 S C 1.478 176.056 174.600 -0.037 0.000 1.041 92 S CA 1.248 59.415 58.200 -0.054 0.000 1.026 92 S CB -0.127 63.038 63.200 -0.058 0.000 0.845 92 S HN 0.435 nan 8.310 nan 0.000 0.465 93 Q N -0.023 119.764 119.800 -0.022 0.000 2.365 93 Q HA 0.250 4.574 4.340 -0.026 0.000 0.203 93 Q C -0.232 175.759 176.000 -0.015 0.000 0.929 93 Q CA 0.290 56.091 55.803 -0.003 0.000 0.948 93 Q CB 0.051 28.810 28.738 0.035 0.000 1.043 93 Q HN 0.402 nan 8.270 nan 0.000 0.505 94 I N 0.781 121.329 120.570 -0.037 0.000 2.412 94 I HA 0.317 4.471 4.170 -0.026 0.000 0.296 94 I C -0.097 175.960 176.117 -0.100 0.000 0.987 94 I CA -0.628 60.634 61.300 -0.063 0.000 1.180 94 I CB 1.725 39.693 38.000 -0.053 0.000 1.340 94 I HN -0.023 nan 8.210 nan 0.000 0.455 95 Q N 4.695 124.398 119.800 -0.161 0.000 2.321 95 Q HA 0.541 4.865 4.340 -0.026 0.000 0.270 95 Q C -1.556 174.235 176.000 -0.347 0.000 1.032 95 Q CA -0.531 55.144 55.803 -0.213 0.000 0.784 95 Q CB 2.431 31.042 28.738 -0.211 0.000 1.264 95 Q HN 0.470 nan 8.270 nan 0.000 0.448 96 V N 4.364 124.121 119.914 -0.261 0.000 2.686 96 V HA 0.351 4.456 4.120 -0.026 0.000 0.295 96 V C 0.034 175.961 176.094 -0.277 0.000 1.057 96 V CA -0.263 61.885 62.300 -0.254 0.000 1.012 96 V CB 0.467 32.231 31.823 -0.098 0.000 1.006 96 V HN 0.654 nan 8.190 nan 0.000 0.477 97 F N 0.000 119.947 119.950 -0.006 0.000 2.286 97 F HA 0.000 4.511 4.527 -0.027 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 -0.003 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574