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 2i61_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDGYIKRRDG cKVAcLIGNE GcDKEcKAYG GSYGYcWTWG LAcWcEGLPD DATA SEQUENCE DKTWKSETNT cG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.240 176.300 -0.101 0.000 1.140 0 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 0 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 1 D N 1.437 121.757 120.400 -0.132 0.000 2.278 1 D HA 0.850 5.479 4.640 -0.018 0.000 0.245 1 D C 0.006 175.947 176.300 -0.597 0.000 1.052 1 D CA 0.335 54.169 54.000 -0.277 0.000 0.834 1 D CB 2.028 42.802 40.800 -0.044 0.000 1.194 1 D HN 0.884 nan 8.370 nan 0.000 0.481 2 G N 0.339 108.447 108.800 -1.152 0.000 2.399 2 G HA2 0.142 4.091 3.960 -0.018 0.000 0.256 2 G HA3 0.142 4.091 3.960 -0.018 0.000 0.256 2 G C -1.658 172.608 174.900 -1.057 0.000 1.236 2 G CA -0.786 43.415 45.100 -1.498 0.000 0.914 2 G HN 0.220 nan 8.290 nan 0.000 0.482 3 Y N 0.490 120.579 120.300 -0.352 0.000 2.299 3 Y HA 0.623 5.139 4.550 -0.057 0.000 0.326 3 Y C 1.147 176.983 175.900 -0.107 0.000 1.164 3 Y CA -0.945 57.066 58.100 -0.149 0.000 1.234 3 Y CB 0.676 39.114 38.460 -0.037 0.000 1.219 3 Y HN 0.327 nan 8.280 nan 0.000 0.497 4 I N 3.275 123.850 120.570 0.009 0.000 2.396 4 I HA 0.125 4.284 4.170 -0.018 0.000 0.289 4 I C 0.271 176.341 176.117 -0.078 0.000 1.056 4 I CA -0.362 60.863 61.300 -0.125 0.000 1.365 4 I CB 0.492 38.282 38.000 -0.350 0.000 1.407 4 I HN 0.436 nan 8.210 nan 0.000 0.509 5 K N 7.637 128.047 120.400 0.017 0.000 2.267 5 K HA 0.337 4.646 4.320 -0.018 0.000 0.282 5 K C -0.081 176.569 176.600 0.083 0.000 1.078 5 K CA -0.578 55.779 56.287 0.115 0.000 0.903 5 K CB 0.608 33.207 32.500 0.164 0.000 1.111 5 K HN 0.535 nan 8.250 nan 0.000 0.475 6 R N 2.088 122.624 120.500 0.061 0.000 2.774 6 R HA 0.034 4.364 4.340 -0.018 0.000 0.269 6 R C 1.388 177.792 176.300 0.172 0.000 1.068 6 R CA -0.043 56.148 56.100 0.152 0.000 1.180 6 R CB 0.400 30.747 30.300 0.079 0.000 1.077 6 R HN 0.634 nan 8.270 nan 0.000 0.513 7 R N 1.172 121.776 120.500 0.173 0.000 2.105 7 R HA -0.171 4.158 4.340 -0.018 0.000 0.239 7 R C 1.024 177.371 176.300 0.079 0.000 1.135 7 R CA 2.247 58.410 56.100 0.105 0.000 0.967 7 R CB -0.186 30.158 30.300 0.073 0.000 0.861 7 R HN 0.745 nan 8.270 nan 0.000 0.442 8 D N -1.493 118.952 120.400 0.076 0.000 2.378 8 D HA 0.019 4.648 4.640 -0.018 0.000 0.227 8 D C 1.142 177.487 176.300 0.075 0.000 1.012 8 D CA 0.987 55.023 54.000 0.061 0.000 0.905 8 D CB 0.102 40.930 40.800 0.047 0.000 0.895 8 D HN 0.446 nan 8.370 nan 0.000 0.532 9 G N -1.114 107.747 108.800 0.101 0.000 2.241 9 G HA2 -0.299 3.651 3.960 -0.018 0.000 0.244 9 G HA3 -0.299 3.651 3.960 -0.018 0.000 0.244 9 G C 0.485 175.518 174.900 0.223 0.000 0.998 9 G CA 0.154 45.342 45.100 0.146 0.000 0.621 9 G HN 0.506 nan 8.290 nan 0.000 0.519 10 c N 1.444 120.119 118.600 0.125 0.000 2.500 10 c HA 0.611 5.170 4.570 -0.018 0.000 0.367 10 c C 1.060 175.150 174.090 -0.001 0.000 1.283 10 c CA -0.539 55.822 56.329 0.053 0.000 2.456 10 c CB 0.943 43.447 42.510 -0.010 0.000 2.457 10 c HN 0.511 nan 8.230 nan 0.000 0.632 11 K N 0.763 121.069 120.400 -0.156 0.000 2.218 11 K HA 0.377 4.686 4.320 -0.018 0.000 0.276 11 K C -0.738 175.748 176.600 -0.191 0.000 1.022 11 K CA -0.340 55.824 56.287 -0.205 0.000 0.946 11 K CB 0.559 32.802 32.500 -0.427 0.000 1.000 11 K HN 0.398 nan 8.250 nan 0.000 0.468 12 V N 2.964 122.762 119.914 -0.194 0.000 2.485 12 V HA 0.055 4.164 4.120 -0.018 0.000 0.287 12 V C 0.401 176.373 176.094 -0.204 0.000 1.022 12 V CA -0.189 61.989 62.300 -0.204 0.000 1.067 12 V CB 0.373 32.040 31.823 -0.261 0.000 0.967 12 V HN 0.856 nan 8.190 nan 0.000 0.479 13 A N 4.739 127.429 122.820 -0.218 0.000 2.316 13 A HA 0.359 4.668 4.320 -0.018 0.000 0.284 13 A C 0.386 177.776 177.584 -0.323 0.000 1.115 13 A CA -0.356 51.513 52.037 -0.280 0.000 0.812 13 A CB 0.694 19.525 19.000 -0.281 0.000 1.064 13 A HN 1.018 nan 8.150 nan 0.000 0.489 14 c N 3.771 122.108 118.600 -0.438 0.000 2.459 14 c HA 0.479 5.038 4.570 -0.018 0.000 0.358 14 c C 0.749 174.258 174.090 -0.967 0.000 1.162 14 c CA -0.231 55.753 56.329 -0.575 0.000 1.559 14 c CB -2.587 39.575 42.510 -0.580 0.000 2.132 14 c HN 0.681 nan 8.230 nan 0.000 0.536 15 L N 5.306 126.130 121.223 -0.664 0.000 3.016 15 L HA 0.306 4.636 4.340 -0.018 0.000 0.267 15 L C 1.247 178.021 176.870 -0.159 0.000 1.182 15 L CA 0.151 54.658 54.840 -0.555 0.000 0.997 15 L CB -0.039 41.885 42.059 -0.225 0.000 1.354 15 L HN 0.631 nan 8.230 nan 0.000 0.569 16 I N -1.250 119.246 120.570 -0.124 0.000 3.650 16 I HA 0.453 4.612 4.170 -0.018 0.000 0.261 16 I C 1.060 177.369 176.117 0.320 0.000 1.154 16 I CA 0.441 61.836 61.300 0.158 0.000 1.418 16 I CB 0.817 38.860 38.000 0.073 0.000 1.539 16 I HN 0.165 nan 8.210 nan 0.000 0.449 17 G N 0.382 109.293 108.800 0.184 0.000 2.352 17 G HA2 -0.061 3.888 3.960 -0.018 0.000 0.283 17 G HA3 -0.061 3.888 3.960 -0.018 0.000 0.283 17 G C -0.679 174.317 174.900 0.160 0.000 1.308 17 G CA -0.148 45.121 45.100 0.281 0.000 0.892 17 G HN 0.092 nan 8.290 nan 0.000 0.504 18 N N -0.267 118.547 118.700 0.190 0.000 2.043 18 N HA -0.112 4.617 4.740 -0.018 0.000 0.193 18 N C 1.957 177.572 175.510 0.174 0.000 1.037 18 N CA 1.648 54.822 53.050 0.205 0.000 0.851 18 N CB 0.068 38.687 38.487 0.221 0.000 1.027 18 N HN 0.620 nan 8.380 nan 0.000 0.422 19 E N 0.175 120.461 120.200 0.143 0.000 2.106 19 E HA -0.116 4.224 4.350 -0.018 0.000 0.192 19 E C 2.094 178.756 176.600 0.104 0.000 0.984 19 E CA 1.010 57.483 56.400 0.121 0.000 0.806 19 E CB -0.119 29.642 29.700 0.101 0.000 0.750 19 E HN 0.411 nan 8.360 nan 0.000 0.458 20 G N 0.489 109.345 108.800 0.094 0.000 2.440 20 G HA2 -0.304 3.645 3.960 -0.018 0.000 0.218 20 G HA3 -0.304 3.645 3.960 -0.018 0.000 0.218 20 G C 1.702 176.636 174.900 0.056 0.000 1.154 20 G CA 0.966 46.106 45.100 0.067 0.000 0.767 20 G HN 0.390 nan 8.290 nan 0.000 0.552 21 c N 0.092 118.728 118.600 0.059 0.000 2.425 21 c HA -0.004 4.556 4.570 -0.018 0.000 0.277 21 c C 2.551 176.701 174.090 0.100 0.000 1.280 21 c CA 0.921 57.285 56.329 0.057 0.000 1.744 21 c CB -0.634 41.915 42.510 0.065 0.000 1.989 21 c HN 0.624 nan 8.230 nan 0.000 0.491 22 D N 0.395 120.878 120.400 0.139 0.000 2.097 22 D HA -0.130 4.499 4.640 -0.018 0.000 0.195 22 D C 2.228 178.590 176.300 0.102 0.000 0.989 22 D CA 1.368 55.457 54.000 0.148 0.000 0.827 22 D CB -0.093 40.809 40.800 0.171 0.000 0.966 22 D HN 0.401 nan 8.370 nan 0.000 0.456 23 K N -0.070 120.383 120.400 0.090 0.000 2.097 23 K HA -0.075 4.234 4.320 -0.018 0.000 0.205 23 K C 2.134 178.789 176.600 0.091 0.000 1.050 23 K CA 0.844 57.177 56.287 0.076 0.000 0.938 23 K CB 0.056 32.596 32.500 0.067 0.000 0.718 23 K HN 0.168 nan 8.250 nan 0.000 0.442 24 E N 0.615 120.872 120.200 0.095 0.000 2.077 24 E HA -0.227 4.113 4.350 -0.018 0.000 0.193 24 E C 2.198 178.897 176.600 0.164 0.000 0.989 24 E CA 0.881 57.363 56.400 0.137 0.000 0.800 24 E CB -0.633 29.098 29.700 0.053 0.000 0.746 24 E HN 0.315 nan 8.360 nan 0.000 0.452 25 c N 1.600 120.251 118.600 0.084 0.000 2.393 25 c HA -0.172 4.387 4.570 -0.018 0.000 0.276 25 c C 2.565 176.712 174.090 0.095 0.000 1.215 25 c CA 1.299 57.669 56.329 0.069 0.000 1.743 25 c CB -0.702 41.846 42.510 0.062 0.000 2.044 25 c HN 0.351 nan 8.230 nan 0.000 0.464 26 K N 0.557 120.997 120.400 0.068 0.000 2.097 26 K HA -0.084 4.226 4.320 -0.018 0.000 0.206 26 K C 2.217 178.849 176.600 0.053 0.000 1.049 26 K CA 1.623 57.930 56.287 0.032 0.000 0.933 26 K CB -0.361 32.142 32.500 0.006 0.000 0.717 26 K HN 0.601 nan 8.250 nan 0.000 0.442 27 A N 0.112 122.990 122.820 0.095 0.000 2.121 27 A HA -0.111 4.198 4.320 -0.018 0.000 0.218 27 A C 1.056 178.634 177.584 -0.010 0.000 1.154 27 A CA 1.014 53.080 52.037 0.048 0.000 0.679 27 A CB -0.341 18.697 19.000 0.064 0.000 0.795 27 A HN 0.292 nan 8.150 nan 0.000 0.458 28 Y N -0.856 119.437 120.300 -0.012 0.000 2.532 28 Y HA 0.380 4.954 4.550 0.041 0.000 0.283 28 Y C 1.693 177.580 175.900 -0.021 0.000 1.181 28 Y CA 0.081 58.173 58.100 -0.012 0.000 1.256 28 Y CB 0.131 38.587 38.460 -0.006 0.000 1.112 28 Y HN 0.404 nan 8.280 nan 0.000 0.521 29 G N -0.752 108.090 108.800 0.071 0.000 2.176 29 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.232 29 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.232 29 G C 0.749 175.654 174.900 0.008 0.000 0.986 29 G CA -0.168 44.946 45.100 0.022 0.000 0.643 29 G HN 0.718 nan 8.290 nan 0.000 0.522 30 G N -0.419 108.392 108.800 0.018 0.000 2.588 30 G HA2 0.565 4.514 3.960 -0.018 0.000 0.281 30 G HA3 0.565 4.514 3.960 -0.018 0.000 0.281 30 G C 1.014 175.870 174.900 -0.073 0.000 1.236 30 G CA 0.921 46.011 45.100 -0.016 0.000 0.969 30 G HN 0.566 nan 8.290 nan 0.000 0.504 31 S N -1.374 114.260 115.700 -0.110 0.000 2.398 31 S HA 0.211 4.670 4.470 -0.018 0.000 0.220 31 S C -0.537 173.743 174.600 -0.534 0.000 1.046 31 S CA 0.789 58.787 58.200 -0.337 0.000 0.953 31 S CB 0.001 63.045 63.200 -0.260 0.000 0.856 31 S HN 0.475 nan 8.310 nan 0.000 0.506 32 Y N -0.150 120.191 120.300 0.068 0.000 2.399 32 Y HA 0.625 5.156 4.550 -0.032 0.000 0.327 32 Y C 0.190 176.179 175.900 0.148 0.000 1.111 32 Y CA -0.933 57.228 58.100 0.102 0.000 1.047 32 Y CB 1.469 39.989 38.460 0.101 0.000 1.259 32 Y HN 0.198 nan 8.280 nan 0.000 0.434 33 G N 1.437 110.430 108.800 0.322 0.000 2.658 33 G HA2 0.714 4.663 3.960 -0.018 0.000 0.292 33 G HA3 0.714 4.663 3.960 -0.018 0.000 0.292 33 G C -1.964 173.210 174.900 0.455 0.000 1.320 33 G CA -0.956 44.347 45.100 0.339 0.000 0.933 33 G HN 0.710 nan 8.290 nan 0.000 0.476 34 Y N -2.664 117.784 120.300 0.246 0.000 2.750 34 Y HA 0.598 5.141 4.550 -0.013 0.000 0.335 34 Y C -1.023 175.030 175.900 0.254 0.000 1.252 34 Y CA -1.644 56.590 58.100 0.224 0.000 1.064 34 Y CB 1.133 39.724 38.460 0.217 0.000 1.321 34 Y HN 0.706 nan 8.280 nan 0.000 0.451 35 c N 5.162 123.831 118.600 0.115 0.000 2.176 35 c HA 0.269 4.829 4.570 -0.018 0.000 0.329 35 c C 1.295 175.362 174.090 -0.038 0.000 1.113 35 c CA -0.573 55.726 56.329 -0.050 0.000 1.562 35 c CB -1.495 41.031 42.510 0.025 0.000 2.040 35 c HN 1.017 nan 8.230 nan 0.000 0.460 36 W N 3.912 125.017 121.300 -0.326 0.000 2.476 36 W HA 0.201 4.823 4.660 -0.063 0.000 0.281 36 W C -0.183 176.337 176.519 0.002 0.000 1.230 36 W CA 0.395 57.657 57.345 -0.137 0.000 1.287 36 W CB -0.921 28.378 29.460 -0.268 0.000 1.108 36 W HN 0.480 nan 8.180 nan 0.000 0.567 37 T N 1.277 115.358 114.554 -0.788 0.000 3.032 37 T HA 0.124 4.464 4.350 -0.018 0.000 0.312 37 T C -1.214 173.207 174.700 -0.465 0.000 1.078 37 T CA -0.660 61.103 62.100 -0.562 0.000 1.028 37 T CB 1.741 70.128 68.868 -0.802 0.000 1.091 37 T HN 0.111 nan 8.240 nan 0.000 0.457 38 W N 2.831 123.952 121.300 -0.299 0.000 2.295 38 W HA 0.298 4.962 4.660 0.006 0.000 0.335 38 W C 1.060 177.433 176.519 -0.244 0.000 1.351 38 W CA 1.868 59.081 57.345 -0.220 0.000 1.273 38 W CB -0.029 29.350 29.460 -0.135 0.000 1.214 38 W HN 1.135 nan 8.180 nan 0.000 0.563 39 G N 3.868 112.021 108.800 -1.078 0.000 2.234 39 G HA2 -0.304 3.646 3.960 -0.018 0.000 0.260 39 G HA3 -0.304 3.646 3.960 -0.018 0.000 0.260 39 G C 0.038 174.647 174.900 -0.485 0.000 0.987 39 G CA 0.432 45.113 45.100 -0.698 0.000 0.625 39 G HN 0.496 nan 8.290 nan 0.000 0.532 40 L N 0.667 121.571 121.223 -0.531 0.000 2.416 40 L HA 0.755 5.084 4.340 -0.018 0.000 0.263 40 L C 1.385 177.992 176.870 -0.438 0.000 1.065 40 L CA -0.706 53.844 54.840 -0.483 0.000 0.798 40 L CB 0.992 42.675 42.059 -0.625 0.000 1.267 40 L HN 0.304 nan 8.230 nan 0.000 0.467 41 A N 0.127 122.754 122.820 -0.323 0.000 2.540 41 A HA 0.087 4.397 4.320 -0.018 0.000 0.239 41 A C 0.139 177.745 177.584 0.036 0.000 1.061 41 A CA -0.384 51.520 52.037 -0.223 0.000 0.758 41 A CB -0.307 18.398 19.000 -0.492 0.000 0.991 41 A HN 0.734 nan 8.150 nan 0.000 0.502 42 c N 2.945 121.543 118.600 -0.004 0.000 2.665 42 c HA 0.076 4.635 4.570 -0.018 0.000 0.416 42 c C 0.664 174.972 174.090 0.363 0.000 1.305 42 c CA -0.113 56.275 56.329 0.099 0.000 1.903 42 c CB -0.538 41.974 42.510 0.005 0.000 2.704 42 c HN 0.783 nan 8.230 nan 0.000 0.629 43 W N 2.266 123.636 121.300 0.116 0.000 2.469 43 W HA 0.540 5.213 4.660 0.022 0.000 0.320 43 W C -0.513 176.059 176.519 0.089 0.000 1.086 43 W CA -0.536 56.849 57.345 0.066 0.000 1.211 43 W CB 1.520 30.912 29.460 -0.113 0.000 1.298 43 W HN 0.723 nan 8.180 nan 0.000 0.525 44 c N 6.535 124.881 118.600 -0.422 0.000 2.481 44 c HA 0.444 5.003 4.570 -0.018 0.000 0.324 44 c C -0.540 173.364 174.090 -0.309 0.000 1.170 44 c CA -0.361 55.846 56.329 -0.203 0.000 1.361 44 c CB 0.853 43.278 42.510 -0.142 0.000 1.977 44 c HN 0.744 nan 8.230 nan 0.000 0.459 45 E N 2.337 122.513 120.200 -0.040 0.000 2.242 45 E HA 0.514 4.853 4.350 -0.018 0.000 0.275 45 E C 0.828 177.432 176.600 0.006 0.000 1.002 45 E CA 0.378 56.783 56.400 0.008 0.000 0.841 45 E CB 1.327 31.137 29.700 0.183 0.000 1.109 45 E HN 1.284 nan 8.360 nan 0.000 0.394 46 G N 2.236 111.031 108.800 -0.009 0.000 2.137 46 G HA2 -0.268 3.681 3.960 -0.018 0.000 0.237 46 G HA3 -0.268 3.681 3.960 -0.018 0.000 0.237 46 G C 0.017 174.903 174.900 -0.023 0.000 1.002 46 G CA -0.247 44.849 45.100 -0.007 0.000 0.702 46 G HN 0.352 nan 8.290 nan 0.000 0.515 47 L N 0.913 122.111 121.223 -0.042 0.000 2.397 47 L HA 0.373 4.702 4.340 -0.018 0.000 0.271 47 L C -1.438 175.421 176.870 -0.018 0.000 1.148 47 L CA -2.006 52.818 54.840 -0.026 0.000 0.825 47 L CB 0.650 42.681 42.059 -0.047 0.000 1.117 47 L HN -0.057 nan 8.230 nan 0.000 0.456 48 P HA 0.038 nan 4.420 nan 0.000 0.269 48 P C -0.264 177.032 177.300 -0.007 0.000 1.209 48 P CA -0.166 62.932 63.100 -0.003 0.000 0.776 48 P CB 0.635 32.338 31.700 0.005 0.000 0.876 49 D N 0.986 121.378 120.400 -0.014 0.000 2.149 49 D HA -0.221 4.409 4.640 -0.018 0.000 0.194 49 D C 1.196 177.487 176.300 -0.016 0.000 1.001 49 D CA 1.744 55.731 54.000 -0.022 0.000 0.849 49 D CB -0.288 40.497 40.800 -0.025 0.000 0.939 49 D HN 0.552 nan 8.370 nan 0.000 0.449 50 D N -0.154 120.243 120.400 -0.006 0.000 2.371 50 D HA -0.108 4.521 4.640 -0.018 0.000 0.221 50 D C 0.756 177.075 176.300 0.032 0.000 0.986 50 D CA 0.723 54.725 54.000 0.003 0.000 0.899 50 D CB -0.185 40.616 40.800 0.002 0.000 0.902 50 D HN 0.149 nan 8.370 nan 0.000 0.530 51 K N -0.678 119.750 120.400 0.047 0.000 2.478 51 K HA 0.165 4.474 4.320 -0.018 0.000 0.205 51 K C -0.386 176.254 176.600 0.066 0.000 1.033 51 K CA -0.151 56.196 56.287 0.100 0.000 1.091 51 K CB 1.137 33.739 32.500 0.171 0.000 0.844 51 K HN -0.026 nan 8.250 nan 0.000 0.507 52 T N 0.630 115.202 114.554 0.030 0.000 2.795 52 T HA 0.148 4.487 4.350 -0.018 0.000 0.282 52 T C -0.918 173.828 174.700 0.077 0.000 0.980 52 T CA -0.616 61.499 62.100 0.024 0.000 1.012 52 T CB 0.953 69.802 68.868 -0.032 0.000 0.936 52 T HN 0.199 nan 8.240 nan 0.000 0.457 53 W N 3.806 125.101 121.300 -0.008 0.000 2.251 53 W HA 0.341 4.984 4.660 -0.028 0.000 0.327 53 W C -0.156 176.385 176.519 0.035 0.000 1.361 53 W CA -0.094 57.275 57.345 0.040 0.000 1.234 53 W CB 0.308 29.840 29.460 0.120 0.000 1.212 53 W HN 0.472 nan 8.180 nan 0.000 0.557 54 K N 3.701 123.587 120.400 -0.856 0.000 2.427 54 K HA 0.152 4.461 4.320 -0.018 0.000 0.252 54 K C 0.871 176.676 176.600 -1.326 0.000 0.931 54 K CA -0.271 55.547 56.287 -0.783 0.000 0.793 54 K CB 2.120 34.382 32.500 -0.396 0.000 1.211 54 K HN 0.490 nan 8.250 nan 0.000 0.426 55 S N 1.182 116.321 115.700 -0.934 0.000 2.382 55 S HA -0.195 4.265 4.470 -0.018 0.000 0.228 55 S C 1.546 175.942 174.600 -0.339 0.000 1.027 55 S CA 1.330 59.162 58.200 -0.613 0.000 0.991 55 S CB -0.176 62.966 63.200 -0.097 0.000 0.823 55 S HN 0.775 nan 8.310 nan 0.000 0.469 56 E N 2.164 122.205 120.200 -0.265 0.000 2.204 56 E HA -0.131 4.208 4.350 -0.018 0.000 0.194 56 E C 1.184 177.692 176.600 -0.154 0.000 0.989 56 E CA 1.556 57.862 56.400 -0.156 0.000 0.824 56 E CB -0.921 28.712 29.700 -0.113 0.000 0.756 56 E HN 0.763 nan 8.360 nan 0.000 0.477 57 T N -0.988 113.430 114.554 -0.226 0.000 3.296 57 T HA 0.163 4.502 4.350 -0.018 0.000 0.285 57 T C 0.098 174.676 174.700 -0.204 0.000 1.014 57 T CA -0.650 61.344 62.100 -0.176 0.000 0.920 57 T CB -0.625 68.154 68.868 -0.148 0.000 1.143 57 T HN -0.041 nan 8.240 nan 0.000 0.522 58 N N 2.888 121.444 118.700 -0.241 0.000 2.411 58 N HA 0.050 4.779 4.740 -0.018 0.000 0.265 58 N C 0.984 176.501 175.510 0.011 0.000 1.266 58 N CA 0.736 53.713 53.050 -0.122 0.000 0.889 58 N CB 0.856 39.376 38.487 0.055 0.000 1.069 58 N HN 0.458 nan 8.380 nan 0.000 0.476 59 T N -0.092 114.493 114.554 0.053 0.000 3.200 59 T HA 0.128 4.467 4.350 -0.018 0.000 0.284 59 T C 0.751 175.507 174.700 0.092 0.000 1.009 59 T CA -0.594 61.541 62.100 0.058 0.000 0.907 59 T CB -0.980 67.906 68.868 0.030 0.000 1.120 59 T HN 0.476 nan 8.240 nan 0.000 0.534 60 c N 2.514 121.206 118.600 0.154 0.000 2.662 60 c HA 0.604 5.164 4.570 -0.018 0.000 0.420 60 c C 1.706 175.847 174.090 0.086 0.000 1.314 60 c CA 1.407 57.811 56.329 0.126 0.000 1.963 60 c CB -1.250 41.356 42.510 0.160 0.000 2.686 60 c HN 1.204 nan 8.230 nan 0.000 0.609 61 G N 0.000 108.832 108.800 0.053 0.000 0.000 61 G HA2 0.000 3.949 3.960 -0.018 0.000 0.000 61 G HA3 0.000 3.949 3.960 -0.018 0.000 0.000 61 G CA 0.000 45.123 45.100 0.038 0.000 0.000 61 G HN 0.000 nan 8.290 nan 0.000 0.000