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 2hkq_1_B DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGATLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.281 177.300 -0.031 0.000 0.000 26 P CA 0.000 63.084 63.100 -0.026 0.000 0.000 26 P CB 0.000 31.684 31.700 -0.027 0.000 0.000 27 L N 3.678 124.885 121.223 -0.026 0.000 2.268 27 L HA 0.589 4.951 4.340 0.037 0.000 0.289 27 L C 0.034 176.886 176.870 -0.030 0.000 1.064 27 L CA 0.163 54.987 54.840 -0.026 0.000 0.824 27 L CB 0.070 42.120 42.059 -0.015 0.000 1.202 27 L HN 0.345 nan 8.230 nan 0.000 0.433 28 R N 2.651 123.129 120.500 -0.037 0.000 2.855 28 R HA 0.495 4.857 4.340 0.037 0.000 0.266 28 R C -1.140 175.134 176.300 -0.043 0.000 1.034 28 R CA -1.203 54.873 56.100 -0.039 0.000 0.944 28 R CB 1.729 32.007 30.300 -0.037 0.000 1.219 28 R HN 0.205 nan 8.270 nan 0.000 0.474 29 V N 1.683 121.572 119.914 -0.042 0.000 2.644 29 V HA 0.031 4.173 4.120 0.037 0.000 0.305 29 V C 1.404 177.474 176.094 -0.040 0.000 1.053 29 V CA 2.251 64.528 62.300 -0.038 0.000 1.186 29 V CB 0.514 32.325 31.823 -0.020 0.000 0.895 29 V HN 1.141 nan 8.190 nan 0.000 0.490 30 G N 3.833 112.604 108.800 -0.048 0.000 2.217 30 G HA2 -0.260 3.722 3.960 0.037 0.000 0.246 30 G HA3 -0.260 3.722 3.960 0.037 0.000 0.246 30 G C 0.463 175.320 174.900 -0.072 0.000 0.990 30 G CA 0.160 45.229 45.100 -0.052 0.000 0.627 30 G HN 0.780 nan 8.290 nan 0.000 0.522 31 S N 1.853 117.507 115.700 -0.076 0.000 2.552 31 S HA 0.399 4.892 4.470 0.037 0.000 0.289 31 S C 0.761 175.285 174.600 -0.127 0.000 1.304 31 S CA -0.162 57.978 58.200 -0.101 0.000 1.063 31 S CB 0.568 63.723 63.200 -0.076 0.000 0.848 31 S HN 0.399 nan 8.310 nan 0.000 0.499 32 R N 2.484 122.844 120.500 -0.233 0.000 2.265 32 R HA 0.388 4.750 4.340 0.037 0.000 0.314 32 R C -0.122 175.995 176.300 -0.304 0.000 1.053 32 R CA -0.272 55.617 56.100 -0.353 0.000 0.931 32 R CB 0.360 30.233 30.300 -0.712 0.000 1.024 32 R HN 0.505 nan 8.270 nan 0.000 0.457 33 V N -0.970 119.005 119.914 0.102 0.000 3.040 33 V HA 0.590 4.732 4.120 0.037 0.000 0.312 33 V C -0.409 175.963 176.094 0.463 0.000 1.115 33 V CA -1.096 61.384 62.300 0.300 0.000 0.998 33 V CB 2.566 34.464 31.823 0.125 0.000 1.042 33 V HN 0.708 nan 8.190 nan 0.000 0.433 34 E N 1.141 121.525 120.200 0.307 0.000 2.187 34 E HA 0.612 4.984 4.350 0.037 0.000 0.268 34 E C -1.315 175.319 176.600 0.057 0.000 0.896 34 E CA -0.885 55.567 56.400 0.086 0.000 0.766 34 E CB 2.293 31.953 29.700 -0.068 0.000 1.142 34 E HN 0.731 nan 8.360 nan 0.000 0.408 35 V N 6.232 126.164 119.914 0.031 0.000 2.421 35 V HA 0.074 4.217 4.120 0.037 0.000 0.271 35 V C 0.538 176.605 176.094 -0.045 0.000 1.031 35 V CA 0.079 62.386 62.300 0.012 0.000 1.032 35 V CB -0.209 31.634 31.823 0.033 0.000 1.009 35 V HN 0.631 nan 8.190 nan 0.000 0.477 36 I N 4.368 124.928 120.570 -0.018 0.000 2.618 36 I HA 0.254 4.446 4.170 0.037 0.000 0.284 36 I C 1.167 177.257 176.117 -0.045 0.000 1.146 36 I CA 0.654 61.935 61.300 -0.031 0.000 1.425 36 I CB 0.566 38.562 38.000 -0.008 0.000 1.383 36 I HN 0.706 nan 8.210 nan 0.000 0.562 37 G N 6.678 115.439 108.800 -0.065 0.000 4.943 37 G HA2 0.315 4.297 3.960 0.037 0.000 0.315 37 G HA3 0.315 4.297 3.960 0.037 0.000 0.315 37 G C -0.144 174.683 174.900 -0.122 0.000 1.437 37 G CA -0.454 44.598 45.100 -0.079 0.000 1.027 37 G HN 0.357 nan 8.290 nan 0.000 0.567 38 K N 0.024 120.306 120.400 -0.196 0.000 2.221 38 K HA 0.552 4.894 4.320 0.037 0.000 0.243 38 K C 0.855 177.233 176.600 -0.369 0.000 0.968 38 K CA -0.854 55.209 56.287 -0.375 0.000 0.846 38 K CB 2.368 34.506 32.500 -0.602 0.000 1.141 38 K HN 0.133 nan 8.250 nan 0.000 0.434 39 G N 0.511 109.080 108.800 -0.385 0.000 3.189 39 G HA2 0.010 3.993 3.960 0.037 0.000 0.225 39 G HA3 0.010 3.993 3.960 0.037 0.000 0.225 39 G C -0.025 174.789 174.900 -0.143 0.000 1.159 39 G CA -0.141 44.831 45.100 -0.214 0.000 0.763 39 G HN 0.581 nan 8.290 nan 0.000 0.549 40 H N 0.911 119.953 119.070 -0.046 0.000 3.157 40 H HA 0.194 4.773 4.556 0.038 0.000 0.299 40 H C 0.496 175.810 175.328 -0.023 0.000 0.961 40 H CA -0.040 55.989 56.048 -0.032 0.000 1.428 40 H CB 0.693 30.447 29.762 -0.014 0.000 1.459 40 H HN 0.088 nan 8.280 nan 0.000 0.566 41 R N 2.451 123.014 120.500 0.105 0.000 2.486 41 R HA 0.559 4.921 4.340 0.037 0.000 0.286 41 R C 0.232 176.634 176.300 0.169 0.000 0.999 41 R CA -0.382 55.792 56.100 0.123 0.000 0.993 41 R CB 1.705 32.042 30.300 0.062 0.000 1.084 41 R HN 0.814 nan 8.270 nan 0.000 0.487 42 G N -0.056 108.868 108.800 0.206 0.000 2.663 42 G HA2 0.379 4.361 3.960 0.037 0.000 0.299 42 G HA3 0.379 4.361 3.960 0.037 0.000 0.299 42 G C -1.399 173.555 174.900 0.090 0.000 1.372 42 G CA -0.434 44.742 45.100 0.127 0.000 0.781 42 G HN 0.385 nan 8.290 nan 0.000 0.491 43 T N 0.515 115.077 114.554 0.014 0.000 2.812 43 T HA 0.489 4.862 4.350 0.037 0.000 0.282 43 T C 0.052 174.693 174.700 -0.098 0.000 0.990 43 T CA -0.294 61.784 62.100 -0.036 0.000 0.960 43 T CB 1.702 70.549 68.868 -0.036 0.000 0.948 43 T HN 0.461 nan 8.240 nan 0.000 0.438 44 V N 3.029 122.889 119.914 -0.091 0.000 2.529 44 V HA 0.327 4.470 4.120 0.037 0.000 0.292 44 V C 1.080 177.082 176.094 -0.153 0.000 1.028 44 V CA 0.395 62.623 62.300 -0.119 0.000 1.074 44 V CB 0.594 32.377 31.823 -0.066 0.000 0.958 44 V HN 1.155 nan 8.190 nan 0.000 0.481 45 A N 4.693 127.352 122.820 -0.268 0.000 2.358 45 A HA 0.395 4.737 4.320 0.037 0.000 0.223 45 A C 0.105 177.696 177.584 0.010 0.000 1.218 45 A CA 0.124 52.021 52.037 -0.234 0.000 0.942 45 A CB 0.433 19.093 19.000 -0.566 0.000 1.005 45 A HN 0.803 nan 8.150 nan 0.000 0.514 46 Y N -0.768 119.464 120.300 -0.113 0.000 2.390 46 Y HA 0.490 5.057 4.550 0.028 0.000 0.324 46 Y C -1.881 174.097 175.900 0.130 0.000 1.151 46 Y CA -0.880 57.291 58.100 0.117 0.000 1.053 46 Y CB 1.656 40.337 38.460 0.368 0.000 1.277 46 Y HN -0.091 nan 8.280 nan 0.000 0.432 47 V N 6.219 125.916 119.914 -0.362 0.000 2.407 47 V HA 0.973 5.116 4.120 0.037 0.000 0.291 47 V C 0.121 175.964 176.094 -0.418 0.000 1.018 47 V CA 0.242 62.409 62.300 -0.221 0.000 0.842 47 V CB 0.826 32.583 31.823 -0.110 0.000 0.996 47 V HN 1.157 nan 8.190 nan 0.000 0.426 48 G N 3.270 112.007 108.800 -0.106 0.000 2.356 48 G HA2 0.578 4.561 3.960 0.037 0.000 0.288 48 G HA3 0.578 4.561 3.960 0.037 0.000 0.288 48 G C -0.617 174.443 174.900 0.267 0.000 1.302 48 G CA -0.144 44.957 45.100 0.001 0.000 0.887 48 G HN 1.088 nan 8.290 nan 0.000 0.521 49 A N -0.561 122.382 122.820 0.205 0.000 2.425 49 A HA 0.783 5.125 4.320 0.037 0.000 0.242 49 A C 0.958 178.674 177.584 0.220 0.000 1.077 49 A CA 1.329 53.485 52.037 0.198 0.000 0.781 49 A CB 0.081 19.147 19.000 0.110 0.000 1.020 49 A HN 2.302 nan 8.150 nan 0.000 0.494 50 T N -1.303 113.226 114.554 -0.042 0.000 2.864 50 T HA 0.553 4.926 4.350 0.037 0.000 0.289 50 T C 0.676 175.178 174.700 -0.330 0.000 1.082 50 T CA -0.716 61.173 62.100 -0.351 0.000 1.009 50 T CB 0.737 68.697 68.868 -1.514 0.000 1.234 50 T HN 0.325 nan 8.240 nan 0.000 0.526 51 L N 0.134 121.238 121.223 -0.198 0.000 2.313 51 L HA 0.165 4.527 4.340 0.037 0.000 0.214 51 L C 2.150 178.934 176.870 -0.143 0.000 1.119 51 L CA 0.955 55.742 54.840 -0.090 0.000 0.809 51 L CB -0.494 41.588 42.059 0.039 0.000 0.933 51 L HN 0.787 nan 8.230 nan 0.000 0.449 52 F N -0.736 119.116 119.950 -0.163 0.000 2.615 52 F HA 0.517 5.063 4.527 0.033 0.000 0.297 52 F C 0.702 176.396 175.800 -0.176 0.000 1.124 52 F CA -0.111 57.757 58.000 -0.219 0.000 1.451 52 F CB -0.226 38.550 39.000 -0.373 0.000 1.103 52 F HN -0.089 nan 8.300 nan 0.000 0.569 53 A N 0.448 123.126 122.820 -0.235 0.000 2.594 53 A HA 0.509 4.852 4.320 0.037 0.000 0.296 53 A C -0.094 177.583 177.584 0.156 0.000 1.056 53 A CA -0.368 51.725 52.037 0.094 0.000 0.693 53 A CB 0.042 19.268 19.000 0.376 0.000 1.278 53 A HN 0.305 nan 8.150 nan 0.000 0.408 54 T N -0.236 114.423 114.554 0.175 0.000 2.766 54 T HA 0.719 5.092 4.350 0.037 0.000 0.295 54 T C 0.837 175.621 174.700 0.140 0.000 1.024 54 T CA 0.649 62.824 62.100 0.125 0.000 1.018 54 T CB 1.006 69.912 68.868 0.064 0.000 1.002 54 T HN 2.747 nan 8.240 nan 0.000 0.532 55 G N 0.187 108.997 108.800 0.016 0.000 2.663 55 G HA2 -0.060 3.923 3.960 0.037 0.000 0.686 55 G HA3 -0.060 3.923 3.960 0.037 0.000 0.686 55 G C -0.700 174.084 174.900 -0.192 0.000 1.288 55 G CA -0.452 44.563 45.100 -0.141 0.000 0.836 55 G HN 0.929 nan 8.290 nan 0.000 0.584 56 K N -0.346 119.904 120.400 -0.249 0.000 2.322 56 K HA 0.451 4.793 4.320 0.037 0.000 0.283 56 K C -0.583 175.818 176.600 -0.331 0.000 1.042 56 K CA -0.363 55.825 56.287 -0.164 0.000 0.958 56 K CB 0.435 32.871 32.500 -0.107 0.000 0.984 56 K HN 0.433 nan 8.250 nan 0.000 0.473 57 W N 2.652 124.020 121.300 0.113 0.000 2.781 57 W HA 0.407 5.089 4.660 0.036 0.000 0.345 57 W C -1.022 175.678 176.519 0.301 0.000 1.085 57 W CA -0.876 56.609 57.345 0.232 0.000 1.198 57 W CB 1.772 31.389 29.460 0.262 0.000 1.423 57 W HN 0.086 nan 8.180 nan 0.000 0.532 58 V N 2.538 122.791 119.914 0.565 0.000 2.378 58 V HA 0.618 4.760 4.120 0.037 0.000 0.288 58 V C 0.370 176.675 176.094 0.351 0.000 1.016 58 V CA -0.898 61.624 62.300 0.370 0.000 0.840 58 V CB 0.933 32.860 31.823 0.173 0.000 0.994 58 V HN 0.692 nan 8.190 nan 0.000 0.431 59 G N 3.683 112.616 108.800 0.221 0.000 2.370 59 G HA2 0.533 4.515 3.960 0.037 0.000 0.272 59 G HA3 0.533 4.515 3.960 0.037 0.000 0.272 59 G C -0.711 173.840 174.900 -0.581 0.000 1.208 59 G CA -0.196 44.632 45.100 -0.454 0.000 0.856 59 G HN 0.563 nan 8.290 nan 0.000 0.500 60 V N 3.827 123.413 119.914 -0.548 0.000 2.540 60 V HA 0.355 4.497 4.120 0.037 0.000 0.302 60 V C 0.067 175.956 176.094 -0.342 0.000 1.035 60 V CA -0.701 61.378 62.300 -0.368 0.000 0.873 60 V CB 1.860 33.617 31.823 -0.110 0.000 0.992 60 V HN 0.653 nan 8.190 nan 0.000 0.428 61 I N 5.433 125.842 120.570 -0.268 0.000 2.301 61 I HA 0.292 4.484 4.170 0.037 0.000 0.292 61 I C -0.083 176.071 176.117 0.063 0.000 1.046 61 I CA -0.130 61.163 61.300 -0.013 0.000 1.282 61 I CB 0.630 38.638 38.000 0.013 0.000 1.409 61 I HN 0.372 nan 8.210 nan 0.000 0.484 62 L N 5.899 127.199 121.223 0.128 0.000 2.397 62 L HA 0.123 4.485 4.340 0.037 0.000 0.271 62 L C 1.171 178.177 176.870 0.226 0.000 1.148 62 L CA -0.340 54.573 54.840 0.122 0.000 0.825 62 L CB 0.585 42.661 42.059 0.029 0.000 1.117 62 L HN 0.558 nan 8.230 nan 0.000 0.456 63 D N 0.940 121.435 120.400 0.159 0.000 2.123 63 D HA -0.116 4.546 4.640 0.037 0.000 0.196 63 D C 0.350 176.785 176.300 0.226 0.000 0.992 63 D CA 1.472 55.575 54.000 0.170 0.000 0.833 63 D CB 0.161 41.030 40.800 0.115 0.000 0.954 63 D HN 0.567 nan 8.370 nan 0.000 0.455 64 E N -0.572 119.659 120.200 0.052 0.000 2.212 64 E HA 0.576 4.948 4.350 0.037 0.000 0.270 64 E C -0.508 175.745 176.600 -0.578 0.000 0.956 64 E CA -0.739 55.593 56.400 -0.114 0.000 0.825 64 E CB 1.644 31.278 29.700 -0.110 0.000 1.167 64 E HN -0.072 nan 8.360 nan 0.000 0.400 65 A N 2.489 124.847 122.820 -0.771 0.000 3.065 65 A HA -0.018 4.325 4.320 0.037 0.000 0.262 65 A C 0.351 177.683 177.584 -0.421 0.000 1.901 65 A CA 0.493 52.030 52.037 -0.832 0.000 1.475 65 A CB -0.629 18.111 19.000 -0.433 0.000 0.984 65 A HN 0.458 nan 8.150 nan 0.000 0.618 66 K N 0.414 120.567 120.400 -0.411 0.000 2.478 66 K HA 0.213 4.555 4.320 0.037 0.000 0.205 66 K C 1.000 177.460 176.600 -0.234 0.000 1.033 66 K CA 0.208 56.280 56.287 -0.357 0.000 1.091 66 K CB 1.025 33.126 32.500 -0.665 0.000 0.844 66 K HN 0.590 nan 8.250 nan 0.000 0.507 67 G N 0.371 109.069 108.800 -0.170 0.000 2.857 67 G HA2 0.208 4.190 3.960 0.037 0.000 0.217 67 G HA3 0.208 4.190 3.960 0.037 0.000 0.217 67 G C 0.310 175.183 174.900 -0.045 0.000 1.357 67 G CA -0.233 44.829 45.100 -0.063 0.000 1.033 67 G HN -0.072 nan 8.290 nan 0.000 0.571 68 K N -0.803 119.588 120.400 -0.015 0.000 2.521 68 K HA 0.150 4.492 4.320 0.037 0.000 0.213 68 K C -0.035 176.550 176.600 -0.025 0.000 1.223 68 K CA 0.125 56.398 56.287 -0.023 0.000 1.013 68 K CB 0.702 33.188 32.500 -0.024 0.000 1.017 68 K HN 0.696 nan 8.250 nan 0.000 0.591 69 N N -0.599 118.095 118.700 -0.010 0.000 3.204 69 N HA 0.115 4.878 4.740 0.037 0.000 0.285 69 N C -0.611 174.881 175.510 -0.030 0.000 1.536 69 N CA -0.594 52.438 53.050 -0.029 0.000 0.832 69 N CB 0.423 38.890 38.487 -0.033 0.000 1.645 69 N HN -0.230 nan 8.380 nan 0.000 0.586 70 D N -2.985 117.361 120.400 -0.090 0.000 2.501 70 D HA 0.271 4.934 4.640 0.037 0.000 0.224 70 D C 0.931 177.051 176.300 -0.302 0.000 1.202 70 D CA 0.153 54.094 54.000 -0.100 0.000 0.829 70 D CB -0.196 40.568 40.800 -0.059 0.000 1.023 70 D HN 1.027 nan 8.370 nan 0.000 0.499 71 G N -0.273 108.154 108.800 -0.621 0.000 2.232 71 G HA2 -0.218 3.764 3.960 0.037 0.000 0.226 71 G HA3 -0.218 3.764 3.960 0.037 0.000 0.226 71 G C 0.280 174.871 174.900 -0.516 0.000 0.996 71 G CA 0.168 44.403 45.100 -1.442 0.000 0.626 71 G HN 0.429 nan 8.290 nan 0.000 0.509 72 T N 1.046 115.474 114.554 -0.211 0.000 2.771 72 T HA 0.617 4.990 4.350 0.037 0.000 0.281 72 T C -0.337 174.381 174.700 0.031 0.000 0.982 72 T CA -0.247 61.824 62.100 -0.047 0.000 0.978 72 T CB 2.523 71.340 68.868 -0.085 0.000 0.930 72 T HN 0.605 nan 8.240 nan 0.000 0.447 73 V N 4.415 124.416 119.914 0.144 0.000 2.577 73 V HA 0.352 4.494 4.120 0.037 0.000 0.303 73 V C 0.241 176.380 176.094 0.076 0.000 1.042 73 V CA -0.886 61.447 62.300 0.056 0.000 0.872 73 V CB 1.522 33.276 31.823 -0.115 0.000 0.998 73 V HN 1.021 nan 8.190 nan 0.000 0.423 74 Q N 3.098 122.897 119.800 -0.001 0.000 2.457 74 Q HA -0.278 4.085 4.340 0.037 0.000 0.283 74 Q C 1.238 177.235 176.000 -0.004 0.000 1.234 74 Q CA 0.890 56.694 55.803 0.001 0.000 0.877 74 Q CB -1.376 27.375 28.738 0.021 0.000 1.250 74 Q HN 1.680 nan 8.270 nan 0.000 0.481 75 G N 0.142 108.928 108.800 -0.023 0.000 2.159 75 G HA2 -0.372 3.610 3.960 0.037 0.000 0.256 75 G HA3 -0.372 3.610 3.960 0.037 0.000 0.256 75 G C -0.006 174.843 174.900 -0.084 0.000 0.977 75 G CA 0.403 45.475 45.100 -0.046 0.000 0.652 75 G HN 0.403 nan 8.290 nan 0.000 0.531 76 R N 0.624 121.055 120.500 -0.114 0.000 2.338 76 R HA 0.510 4.872 4.340 0.037 0.000 0.317 76 R C 0.230 176.278 176.300 -0.421 0.000 0.968 76 R CA -0.747 55.175 56.100 -0.295 0.000 0.849 76 R CB 0.559 30.604 30.300 -0.425 0.000 1.128 76 R HN 0.158 nan 8.270 nan 0.000 0.448 77 K N 4.129 124.314 120.400 -0.358 0.000 2.349 77 K HA 0.037 4.379 4.320 0.037 0.000 0.288 77 K C -0.534 175.819 176.600 -0.411 0.000 1.058 77 K CA 0.050 56.172 56.287 -0.274 0.000 0.953 77 K CB 0.569 32.983 32.500 -0.144 0.000 0.997 77 K HN 0.623 nan 8.250 nan 0.000 0.477 78 Y N 3.987 124.240 120.300 -0.079 0.000 2.558 78 Y HA 0.130 4.700 4.550 0.033 0.000 0.273 78 Y C 0.157 176.206 175.900 0.248 0.000 1.100 78 Y CA -0.114 57.951 58.100 -0.059 0.000 1.276 78 Y CB 0.428 38.806 38.460 -0.135 0.000 1.196 78 Y HN 0.613 nan 8.280 nan 0.000 0.527 79 F N -3.224 116.851 119.950 0.207 0.000 2.831 79 F HA 0.758 5.289 4.527 0.007 0.000 0.318 79 F C -1.082 174.770 175.800 0.087 0.000 1.174 79 F CA -1.560 56.528 58.000 0.146 0.000 0.918 79 F CB 1.160 40.247 39.000 0.145 0.000 1.364 79 F HN -0.473 nan 8.300 nan 0.000 0.475 80 T N 1.452 116.157 114.554 0.251 0.000 2.841 80 T HA 0.651 5.024 4.350 0.037 0.000 0.285 80 T C -0.919 173.891 174.700 0.183 0.000 0.991 80 T CA -0.464 61.694 62.100 0.097 0.000 0.966 80 T CB 0.808 69.717 68.868 0.068 0.000 0.962 80 T HN 1.123 nan 8.240 nan 0.000 0.438 81 C N 0.900 120.259 119.300 0.099 0.000 3.336 81 C HA 0.721 5.203 4.460 0.037 0.000 0.339 81 C C -0.963 174.039 174.990 0.019 0.000 1.468 81 C CA -1.174 57.898 59.018 0.091 0.000 1.287 81 C CB 0.927 28.798 27.740 0.219 0.000 1.682 81 C HN 0.641 nan 8.230 nan 0.000 0.451 82 D N 1.310 121.683 120.400 -0.045 0.000 2.382 82 D HA 0.345 5.007 4.640 0.037 0.000 0.240 82 D C 0.058 176.428 176.300 0.116 0.000 1.146 82 D CA 0.545 54.536 54.000 -0.014 0.000 0.897 82 D CB 0.707 41.432 40.800 -0.125 0.000 1.197 82 D HN 0.739 nan 8.370 nan 0.000 0.432 83 E N -0.301 119.960 120.200 0.103 0.000 2.442 83 E HA 0.268 4.640 4.350 0.037 0.000 0.262 83 E C 1.069 177.753 176.600 0.140 0.000 1.004 83 E CA 0.754 57.208 56.400 0.089 0.000 0.928 83 E CB 0.231 29.956 29.700 0.041 0.000 0.937 83 E HN 0.589 nan 8.360 nan 0.000 0.446 84 G N 3.945 112.781 108.800 0.060 0.000 2.155 84 G HA2 -0.327 3.655 3.960 0.037 0.000 0.257 84 G HA3 -0.327 3.655 3.960 0.037 0.000 0.257 84 G C 0.735 175.588 174.900 -0.079 0.000 0.983 84 G CA 0.675 45.767 45.100 -0.014 0.000 0.676 84 G HN 0.731 nan 8.290 nan 0.000 0.528 85 H N -0.034 119.043 119.070 0.013 0.000 2.654 85 H HA 0.279 4.865 4.556 0.049 0.000 0.264 85 H C 1.801 177.175 175.328 0.076 0.000 0.954 85 H CA 0.723 56.790 56.048 0.032 0.000 1.199 85 H CB 0.908 30.698 29.762 0.048 0.000 1.446 85 H HN 0.450 nan 8.280 nan 0.000 0.516 86 G N 1.725 110.650 108.800 0.208 0.000 2.348 86 G HA2 0.520 4.502 3.960 0.037 0.000 0.312 86 G HA3 0.520 4.502 3.960 0.037 0.000 0.312 86 G C -0.151 174.821 174.900 0.120 0.000 1.126 86 G CA -0.388 44.880 45.100 0.280 0.000 0.865 86 G HN 0.256 nan 8.290 nan 0.000 0.474 87 I N -1.503 119.105 120.570 0.065 0.000 2.865 87 I HA 0.744 4.937 4.170 0.037 0.000 0.302 87 I C -1.600 174.457 176.117 -0.099 0.000 1.140 87 I CA -1.382 59.931 61.300 0.023 0.000 1.021 87 I CB 2.603 40.641 38.000 0.063 0.000 1.233 87 I HN 0.260 nan 8.210 nan 0.000 0.427 88 F N 4.029 124.043 119.950 0.106 0.000 2.467 88 F HA 0.737 5.287 4.527 0.038 0.000 0.336 88 F C 0.103 176.133 175.800 0.383 0.000 1.123 88 F CA -0.615 57.515 58.000 0.217 0.000 0.964 88 F CB 2.166 41.180 39.000 0.022 0.000 1.136 88 F HN 0.459 nan 8.300 nan 0.000 0.447 89 V N 0.509 120.817 119.914 0.657 0.000 3.141 89 V HA 0.665 4.807 4.120 0.037 0.000 0.312 89 V C -0.341 176.001 176.094 0.413 0.000 1.157 89 V CA -1.533 61.079 62.300 0.521 0.000 1.041 89 V CB 1.863 33.843 31.823 0.261 0.000 1.071 89 V HN 0.666 nan 8.190 nan 0.000 0.441 90 R N 0.995 121.562 120.500 0.112 0.000 2.641 90 R HA 0.231 4.594 4.340 0.037 0.000 0.269 90 R C 1.520 177.820 176.300 0.001 0.000 1.074 90 R CA 0.194 56.236 56.100 -0.096 0.000 1.133 90 R CB 0.771 30.973 30.300 -0.165 0.000 1.029 90 R HN 0.958 nan 8.270 nan 0.000 0.488 91 Q N 0.606 120.390 119.800 -0.027 0.000 2.226 91 Q HA -0.126 4.236 4.340 0.037 0.000 0.204 91 Q C 1.145 177.146 176.000 0.002 0.000 0.975 91 Q CA 1.890 57.696 55.803 0.004 0.000 0.866 91 Q CB -0.036 28.697 28.738 -0.010 0.000 0.915 91 Q HN 0.652 nan 8.270 nan 0.000 0.440 92 S N -0.141 115.549 115.700 -0.017 0.000 2.603 92 S HA -0.046 4.447 4.470 0.037 0.000 0.229 92 S C 1.471 176.074 174.600 0.005 0.000 0.972 92 S CA 0.542 58.736 58.200 -0.011 0.000 0.935 92 S CB 0.092 63.277 63.200 -0.025 0.000 0.769 92 S HN 0.460 nan 8.310 nan 0.000 0.536 93 Q N 0.627 120.439 119.800 0.020 0.000 2.282 93 Q HA 0.408 4.771 4.340 0.037 0.000 0.206 93 Q C 0.232 176.259 176.000 0.044 0.000 0.878 93 Q CA 0.064 55.888 55.803 0.035 0.000 0.944 93 Q CB 0.311 29.084 28.738 0.058 0.000 1.100 93 Q HN 0.809 nan 8.270 nan 0.000 0.509 94 I N -2.796 117.801 120.570 0.046 0.000 2.828 94 I HA 0.520 4.712 4.170 0.037 0.000 0.302 94 I C -0.986 175.163 176.117 0.054 0.000 1.101 94 I CA -1.299 60.035 61.300 0.057 0.000 1.031 94 I CB 2.035 40.076 38.000 0.069 0.000 1.231 94 I HN -0.259 nan 8.210 nan 0.000 0.427 95 Q N 3.102 122.948 119.800 0.077 0.000 2.337 95 Q HA 0.526 4.888 4.340 0.037 0.000 0.270 95 Q C -1.559 174.522 176.000 0.135 0.000 1.043 95 Q CA -0.823 55.029 55.803 0.083 0.000 0.794 95 Q CB 2.761 31.542 28.738 0.072 0.000 1.281 95 Q HN 0.703 nan 8.270 nan 0.000 0.446 96 V N 5.848 125.812 119.914 0.084 0.000 2.521 96 V HA 0.186 4.329 4.120 0.037 0.000 0.286 96 V C -0.065 176.092 176.094 0.105 0.000 1.034 96 V CA 0.365 62.693 62.300 0.047 0.000 1.045 96 V CB -0.553 31.259 31.823 -0.019 0.000 0.974 96 V HN 0.645 nan 8.190 nan 0.000 0.480 97 F N 0.000 119.948 119.950 -0.003 0.000 2.286 97 F HA 0.000 4.549 4.527 0.037 0.000 0.279 97 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 97 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574