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 2bzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVFAKAIQKR VPCAYDKTAL ALEVGDIVKV TRMNINGQWE GEVNGRKGLF DATA SEQUENCE PFTHVKIFDP Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.171 177.300 -0.216 0.000 1.155 1 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 1 P CB 0.000 31.567 31.700 -0.222 0.000 0.726 2 V N -0.709 119.031 119.914 -0.290 0.000 3.234 2 V HA 0.626 4.749 4.120 0.005 0.000 0.280 2 V C -2.016 173.915 176.094 -0.272 0.000 1.580 2 V CA -0.806 61.364 62.300 -0.217 0.000 1.032 2 V CB 1.693 33.508 31.823 -0.013 0.000 1.203 2 V HN 0.400 nan 8.190 nan 0.000 0.459 3 F N 3.830 123.867 119.950 0.145 0.000 2.436 3 F HA 0.919 5.448 4.527 0.003 0.000 0.340 3 F C 0.617 176.697 175.800 0.466 0.000 1.113 3 F CA 0.190 58.363 58.000 0.288 0.000 1.022 3 F CB 1.896 41.107 39.000 0.352 0.000 1.128 3 F HN 0.765 nan 8.300 nan 0.000 0.466 4 A N 2.913 126.067 122.820 0.556 0.000 2.346 4 A HA 0.777 5.100 4.320 0.005 0.000 0.313 4 A C -1.106 176.591 177.584 0.188 0.000 1.140 4 A CA -0.928 51.372 52.037 0.439 0.000 0.826 4 A CB 1.635 20.865 19.000 0.383 0.000 1.332 4 A HN 0.728 nan 8.150 nan 0.000 0.457 5 K N 0.824 121.230 120.400 0.011 0.000 2.358 5 K HA 0.607 4.930 4.320 0.005 0.000 0.260 5 K C -0.307 176.232 176.600 -0.101 0.000 0.956 5 K CA -0.482 55.689 56.287 -0.193 0.000 0.834 5 K CB 1.461 33.729 32.500 -0.386 0.000 1.102 5 K HN 0.917 nan 8.250 nan 0.000 0.431 6 A N 4.915 127.667 122.820 -0.114 0.000 2.524 6 A HA 0.202 4.525 4.320 0.005 0.000 0.250 6 A C 0.644 178.181 177.584 -0.079 0.000 1.078 6 A CA -0.102 51.884 52.037 -0.085 0.000 0.761 6 A CB -0.629 18.313 19.000 -0.096 0.000 1.012 6 A HN 0.890 nan 8.150 nan 0.000 0.500 7 I N -0.813 119.719 120.570 -0.065 0.000 3.966 7 I HA 0.411 4.584 4.170 0.005 0.000 0.324 7 I C -0.014 176.035 176.117 -0.114 0.000 1.517 7 I CA -0.128 61.122 61.300 -0.083 0.000 1.117 7 I CB 0.012 37.967 38.000 -0.076 0.000 1.190 7 I HN 0.640 nan 8.210 nan 0.000 0.466 8 Q N 2.382 122.113 119.800 -0.115 0.000 2.597 8 Q HA 0.209 4.552 4.340 0.005 0.000 0.227 8 Q C -1.107 174.848 176.000 -0.076 0.000 0.803 8 Q CA -0.533 55.156 55.803 -0.189 0.000 1.030 8 Q CB 1.578 30.050 28.738 -0.442 0.000 1.559 8 Q HN 0.366 nan 8.270 nan 0.000 0.481 9 K N 1.949 122.331 120.400 -0.030 0.000 2.552 9 K HA -0.048 4.275 4.320 0.005 0.000 0.276 9 K C -0.291 176.400 176.600 0.151 0.000 0.960 9 K CA 0.765 57.073 56.287 0.036 0.000 0.961 9 K CB 0.463 32.968 32.500 0.008 0.000 0.902 9 K HN 0.619 nan 8.250 nan 0.000 0.515 10 R N 2.031 122.601 120.500 0.116 0.000 3.107 10 R HA 0.145 4.488 4.340 0.005 0.000 0.251 10 R C -1.989 174.334 176.300 0.039 0.000 1.818 10 R CA -0.400 55.766 56.100 0.110 0.000 1.228 10 R CB 0.056 30.404 30.300 0.080 0.000 1.459 10 R HN 0.226 nan 8.270 nan 0.000 0.520 11 V N 5.551 125.487 119.914 0.037 0.000 2.409 11 V HA 0.230 4.353 4.120 0.005 0.000 0.270 11 V C -1.624 174.481 176.094 0.019 0.000 1.019 11 V CA -1.005 61.309 62.300 0.024 0.000 1.066 11 V CB 0.303 32.141 31.823 0.024 0.000 1.021 11 V HN 0.641 nan 8.190 nan 0.000 0.476 12 P HA -0.043 nan 4.420 nan 0.000 0.260 12 P C 0.165 177.479 177.300 0.023 0.000 1.172 12 P CA -0.129 62.980 63.100 0.015 0.000 0.760 12 P CB 0.149 31.857 31.700 0.013 0.000 0.773 13 C N 4.946 124.260 119.300 0.024 0.000 2.531 13 C HA 0.206 4.669 4.460 0.005 0.000 0.401 13 C C 1.145 176.170 174.990 0.058 0.000 1.473 13 C CA -0.280 58.761 59.018 0.039 0.000 1.472 13 C CB -2.233 25.530 27.740 0.038 0.000 2.429 13 C HN 0.691 nan 8.230 nan 0.000 0.620 14 A N 5.874 128.736 122.820 0.069 0.000 2.563 14 A HA 0.223 4.546 4.320 0.005 0.000 0.256 14 A C 0.314 178.015 177.584 0.196 0.000 1.056 14 A CA 0.584 52.680 52.037 0.099 0.000 0.775 14 A CB -0.443 18.606 19.000 0.081 0.000 0.973 14 A HN 1.717 nan 8.150 nan 0.000 0.516 15 Y N 0.832 121.136 120.300 0.007 0.000 4.524 15 Y HA -0.173 4.380 4.550 0.005 0.000 0.249 15 Y C 0.366 176.271 175.900 0.009 0.000 1.173 15 Y CA 0.873 58.977 58.100 0.008 0.000 2.157 15 Y CB -1.570 36.894 38.460 0.006 0.000 1.626 15 Y HN 0.866 nan 8.280 nan 0.000 0.732 16 D N 0.296 120.635 120.400 -0.102 0.000 3.154 16 D HA 0.106 4.749 4.640 0.005 0.000 0.278 16 D C 0.163 176.386 176.300 -0.128 0.000 1.460 16 D CA 1.304 55.237 54.000 -0.111 0.000 1.114 16 D CB 0.295 41.078 40.800 -0.028 0.000 1.151 16 D HN 0.001 nan 8.370 nan 0.000 0.376 17 K N 0.284 120.642 120.400 -0.070 0.000 4.007 17 K HA -0.147 4.176 4.320 0.005 0.000 0.279 17 K C 0.463 177.039 176.600 -0.040 0.000 0.919 17 K CA 1.184 57.440 56.287 -0.051 0.000 0.800 17 K CB -2.124 30.337 32.500 -0.065 0.000 1.572 17 K HN 0.480 nan 8.250 nan 0.000 0.443 18 T N -4.282 110.263 114.554 -0.015 0.000 3.356 18 T HA 0.258 4.611 4.350 0.005 0.000 0.268 18 T C 0.264 174.982 174.700 0.029 0.000 0.851 18 T CA 0.208 62.310 62.100 0.003 0.000 0.801 18 T CB -0.131 68.732 68.868 -0.008 0.000 1.240 18 T HN 0.549 nan 8.240 nan 0.000 0.747 19 A N 2.935 125.767 122.820 0.020 0.000 2.404 19 A HA 0.675 4.998 4.320 0.005 0.000 0.273 19 A C -0.045 177.568 177.584 0.048 0.000 1.144 19 A CA -0.349 51.711 52.037 0.037 0.000 0.806 19 A CB -0.023 18.986 19.000 0.016 0.000 1.080 19 A HN 0.457 nan 8.150 nan 0.000 0.509 20 L N 2.650 123.925 121.223 0.087 0.000 2.367 20 L HA 0.460 4.802 4.340 0.005 0.000 0.275 20 L C 0.796 177.679 176.870 0.022 0.000 1.129 20 L CA 0.321 55.197 54.840 0.060 0.000 0.839 20 L CB 0.815 42.924 42.059 0.084 0.000 1.133 20 L HN 0.766 nan 8.230 nan 0.000 0.453 21 A N 6.534 129.356 122.820 0.003 0.000 2.366 21 A HA 0.586 4.909 4.320 0.005 0.000 0.272 21 A C -0.631 176.938 177.584 -0.025 0.000 1.135 21 A CA -0.321 51.714 52.037 -0.004 0.000 0.804 21 A CB -0.042 18.957 19.000 -0.001 0.000 1.064 21 A HN 0.683 nan 8.150 nan 0.000 0.499 22 L N 2.802 124.012 121.223 -0.021 0.000 2.362 22 L HA 0.453 4.796 4.340 0.005 0.000 0.275 22 L C -0.486 176.372 176.870 -0.019 0.000 0.998 22 L CA -0.607 54.210 54.840 -0.039 0.000 0.820 22 L CB 1.934 43.965 42.059 -0.046 0.000 1.270 22 L HN 0.658 nan 8.230 nan 0.000 0.415 23 E N 2.452 122.631 120.200 -0.035 0.000 2.207 23 E HA 0.363 4.716 4.350 0.005 0.000 0.270 23 E C -0.541 176.033 176.600 -0.044 0.000 0.927 23 E CA -0.838 55.543 56.400 -0.031 0.000 0.799 23 E CB 2.801 32.483 29.700 -0.030 0.000 1.172 23 E HN 0.136 nan 8.360 nan 0.000 0.404 24 V N 1.389 121.276 119.914 -0.044 0.000 2.901 24 V HA 0.142 4.264 4.120 0.005 0.000 0.307 24 V C 1.540 177.593 176.094 -0.069 0.000 1.084 24 V CA 1.957 64.222 62.300 -0.059 0.000 1.184 24 V CB 0.497 32.286 31.823 -0.057 0.000 0.941 24 V HN 1.032 nan 8.190 nan 0.000 0.493 25 G N 3.113 111.858 108.800 -0.092 0.000 2.162 25 G HA2 -0.198 3.765 3.960 0.005 0.000 0.260 25 G HA3 -0.198 3.765 3.960 0.005 0.000 0.260 25 G C -0.039 174.796 174.900 -0.108 0.000 0.976 25 G CA 0.184 45.219 45.100 -0.108 0.000 0.655 25 G HN 0.711 nan 8.290 nan 0.000 0.533 26 D N 0.329 120.671 120.400 -0.097 0.000 2.362 26 D HA 0.428 5.071 4.640 0.005 0.000 0.242 26 D C 0.963 177.207 176.300 -0.093 0.000 1.132 26 D CA -0.069 53.882 54.000 -0.082 0.000 0.907 26 D CB 0.707 41.458 40.800 -0.081 0.000 1.195 26 D HN 0.091 nan 8.370 nan 0.000 0.429 27 I N 1.912 122.457 120.570 -0.042 0.000 2.312 27 I HA 0.151 4.324 4.170 0.005 0.000 0.290 27 I C 0.021 176.186 176.117 0.080 0.000 1.008 27 I CA -0.652 60.665 61.300 0.029 0.000 1.226 27 I CB 0.671 38.731 38.000 0.099 0.000 1.371 27 I HN -0.062 nan 8.210 nan 0.000 0.468 28 V N 7.078 127.041 119.914 0.082 0.000 2.370 28 V HA 0.245 4.368 4.120 0.005 0.000 0.279 28 V C 0.771 176.977 176.094 0.186 0.000 1.029 28 V CA -0.897 61.414 62.300 0.020 0.000 0.870 28 V CB 1.582 33.263 31.823 -0.237 0.000 0.984 28 V HN 0.642 nan 8.190 nan 0.000 0.451 29 K N 4.930 125.423 120.400 0.154 0.000 2.307 29 K HA 0.223 4.545 4.320 0.005 0.000 0.240 29 K C 0.071 176.707 176.600 0.060 0.000 1.214 29 K CA -0.331 55.977 56.287 0.035 0.000 1.149 29 K CB 0.544 33.047 32.500 0.005 0.000 1.668 29 K HN 0.665 nan 8.250 nan 0.000 0.314 30 V N 2.866 122.893 119.914 0.188 0.000 2.611 30 V HA -0.093 4.030 4.120 0.005 0.000 0.296 30 V C 0.608 176.752 176.094 0.083 0.000 1.006 30 V CA 1.174 63.673 62.300 0.330 0.000 1.194 30 V CB 0.618 32.740 31.823 0.498 0.000 0.871 30 V HN 0.710 nan 8.190 nan 0.000 0.470 31 T N 6.745 121.353 114.554 0.091 0.000 3.044 31 T HA 0.255 4.608 4.350 0.005 0.000 0.250 31 T C 0.558 175.214 174.700 -0.074 0.000 1.081 31 T CA 0.586 62.680 62.100 -0.009 0.000 1.040 31 T CB -0.272 68.612 68.868 0.026 0.000 0.962 31 T HN 0.864 nan 8.240 nan 0.000 0.506 32 R N 1.317 121.745 120.500 -0.120 0.000 2.647 32 R HA 0.205 4.548 4.340 0.005 0.000 0.260 32 R C -1.510 174.487 176.300 -0.504 0.000 1.154 32 R CA -0.375 55.578 56.100 -0.245 0.000 1.029 32 R CB 0.708 30.920 30.300 -0.147 0.000 1.262 32 R HN 0.204 nan 8.270 nan 0.000 0.437 33 M N 3.378 122.490 119.600 -0.814 0.000 2.901 33 M HA 0.372 4.855 4.480 0.005 0.000 0.294 33 M C -0.855 174.932 176.300 -0.855 0.000 1.255 33 M CA -0.919 53.386 55.300 -1.659 0.000 1.274 33 M CB 0.387 31.624 32.600 -2.272 0.000 1.173 33 M HN 0.227 nan 8.290 nan 0.000 0.525 34 N N 2.625 121.068 118.700 -0.428 0.000 2.447 34 N HA 0.015 4.758 4.740 0.005 0.000 0.263 34 N C 0.718 176.216 175.510 -0.021 0.000 1.226 34 N CA 0.146 53.111 53.050 -0.142 0.000 0.906 34 N CB 1.772 40.238 38.487 -0.036 0.000 1.060 34 N HN 0.790 nan 8.380 nan 0.000 0.468 35 I N 1.238 121.773 120.570 -0.058 0.000 3.291 35 I HA -0.050 4.123 4.170 0.005 0.000 0.279 35 I C -0.203 175.912 176.117 -0.003 0.000 1.294 35 I CA 0.601 61.878 61.300 -0.038 0.000 1.428 35 I CB -0.002 37.958 38.000 -0.066 0.000 1.070 35 I HN 0.335 nan 8.210 nan 0.000 0.478 36 N N 1.479 120.188 118.700 0.014 0.000 2.914 36 N HA 0.395 5.138 4.740 0.005 0.000 0.304 36 N C 0.070 175.610 175.510 0.049 0.000 1.727 36 N CA 0.271 53.336 53.050 0.026 0.000 0.986 36 N CB 0.896 39.387 38.487 0.008 0.000 1.297 36 N HN 0.496 nan 8.380 nan 0.000 0.490 37 G N 0.727 109.580 108.800 0.088 0.000 2.254 37 G HA2 -0.179 3.784 3.960 0.005 0.000 0.193 37 G HA3 -0.179 3.784 3.960 0.005 0.000 0.193 37 G C -1.168 173.806 174.900 0.123 0.000 1.233 37 G CA -0.735 44.420 45.100 0.091 0.000 1.290 37 G HN 0.290 nan 8.290 nan 0.000 0.517 38 Q N -0.503 119.339 119.800 0.069 0.000 2.260 38 Q HA 0.517 4.860 4.340 0.005 0.000 0.238 38 Q C -0.749 175.311 176.000 0.100 0.000 0.948 38 Q CA -0.495 55.313 55.803 0.008 0.000 0.895 38 Q CB 1.425 30.143 28.738 -0.033 0.000 1.218 38 Q HN 0.489 nan 8.270 nan 0.000 0.470 39 W N 0.723 121.704 121.300 -0.532 0.000 2.415 39 W HA 0.335 4.997 4.660 0.004 0.000 0.355 39 W C -0.082 176.177 176.519 -0.433 0.000 1.161 39 W CA -0.836 56.168 57.345 -0.569 0.000 1.315 39 W CB 0.656 29.597 29.460 -0.865 0.000 1.261 39 W HN 0.541 nan 8.180 nan 0.000 0.636 40 E N 0.358 120.578 120.200 0.032 0.000 2.134 40 E HA 0.590 4.942 4.350 0.005 0.000 0.278 40 E C -0.049 176.733 176.600 0.303 0.000 0.959 40 E CA -0.111 56.369 56.400 0.132 0.000 0.783 40 E CB 0.710 30.434 29.700 0.039 0.000 1.095 40 E HN 0.526 nan 8.360 nan 0.000 0.399 41 G N 2.944 112.014 108.800 0.449 0.000 2.649 41 G HA2 0.417 4.380 3.960 0.005 0.000 0.290 41 G HA3 0.417 4.380 3.960 0.005 0.000 0.290 41 G C -1.477 173.547 174.900 0.208 0.000 1.426 41 G CA -0.896 44.443 45.100 0.398 0.000 0.794 41 G HN 0.506 nan 8.290 nan 0.000 0.483 42 E N 0.186 120.453 120.200 0.111 0.000 2.593 42 E HA 0.363 4.716 4.350 0.005 0.000 0.232 42 E C -0.648 175.971 176.600 0.033 0.000 1.026 42 E CA -0.747 55.692 56.400 0.066 0.000 0.772 42 E CB 2.193 31.931 29.700 0.063 0.000 1.310 42 E HN 0.337 nan 8.360 nan 0.000 0.413 43 V N 4.167 124.072 119.914 -0.015 0.000 2.434 43 V HA -0.064 4.059 4.120 0.005 0.000 0.281 43 V C 0.032 176.128 176.094 0.003 0.000 1.005 43 V CA 0.353 62.634 62.300 -0.031 0.000 1.089 43 V CB -1.177 30.599 31.823 -0.078 0.000 0.978 43 V HN 0.815 nan 8.190 nan 0.000 0.474 44 N N 5.719 124.434 118.700 0.024 0.000 2.717 44 N HA -0.235 4.508 4.740 0.005 0.000 0.298 44 N C 0.901 176.425 175.510 0.024 0.000 1.128 44 N CA 0.396 53.463 53.050 0.028 0.000 0.778 44 N CB -0.663 37.834 38.487 0.016 0.000 0.972 44 N HN 1.272 nan 8.380 nan 0.000 0.573 45 G N 1.234 110.053 108.800 0.032 0.000 2.780 45 G HA2 -0.276 3.687 3.960 0.005 0.000 0.237 45 G HA3 -0.276 3.687 3.960 0.005 0.000 0.237 45 G C -0.302 174.614 174.900 0.027 0.000 1.965 45 G CA -0.102 45.014 45.100 0.026 0.000 1.577 45 G HN 0.609 nan 8.290 nan 0.000 0.543 46 R N 1.979 122.493 120.500 0.024 0.000 2.539 46 R HA 0.553 4.896 4.340 0.005 0.000 0.275 46 R C 0.389 176.712 176.300 0.037 0.000 1.077 46 R CA -0.245 55.871 56.100 0.026 0.000 1.097 46 R CB 1.015 31.327 30.300 0.020 0.000 1.018 46 R HN 0.407 nan 8.270 nan 0.000 0.483 47 K N 0.829 121.253 120.400 0.042 0.000 2.948 47 K HA 0.474 4.797 4.320 0.005 0.000 0.323 47 K C 0.793 177.438 176.600 0.075 0.000 1.015 47 K CA 0.186 56.509 56.287 0.059 0.000 1.117 47 K CB -0.267 32.261 32.500 0.048 0.000 1.264 47 K HN 0.948 nan 8.250 nan 0.000 0.486 48 G N -0.787 108.069 108.800 0.093 0.000 2.392 48 G HA2 0.002 3.965 3.960 0.005 0.000 0.677 48 G HA3 0.002 3.965 3.960 0.005 0.000 0.677 48 G C -1.171 173.839 174.900 0.183 0.000 1.334 48 G CA -0.904 44.260 45.100 0.108 0.000 0.961 48 G HN 0.258 nan 8.290 nan 0.000 0.616 49 L N 0.011 121.328 121.223 0.157 0.000 2.375 49 L HA 0.924 5.267 4.340 0.005 0.000 0.268 49 L C 0.382 177.418 176.870 0.277 0.000 1.058 49 L CA -0.786 54.157 54.840 0.171 0.000 0.803 49 L CB 1.386 43.488 42.059 0.071 0.000 1.212 49 L HN 0.911 nan 8.230 nan 0.000 0.451 50 F N 0.259 120.240 119.950 0.053 0.000 2.719 50 F HA 0.613 5.143 4.527 0.005 0.000 0.309 50 F C -3.073 172.689 175.800 -0.063 0.000 1.138 50 F CA -2.619 55.368 58.000 -0.022 0.000 0.943 50 F CB 0.811 39.804 39.000 -0.011 0.000 1.304 50 F HN 0.110 nan 8.300 nan 0.000 0.445 51 P HA 0.160 nan 4.420 nan 0.000 0.271 51 P C 0.413 177.542 177.300 -0.286 0.000 1.216 51 P CA -0.168 62.785 63.100 -0.245 0.000 0.771 51 P CB 0.210 31.660 31.700 -0.417 0.000 0.864 52 F N 1.444 121.001 119.950 -0.654 0.000 2.407 52 F HA -0.080 4.450 4.527 0.004 0.000 0.299 52 F C 1.651 177.188 175.800 -0.439 0.000 1.097 52 F CA 1.115 58.487 58.000 -1.047 0.000 1.422 52 F CB -1.720 36.200 39.000 -1.800 0.000 1.067 52 F HN 0.227 nan 8.300 nan 0.000 0.539 53 T N -2.760 111.136 114.554 -1.097 0.000 2.962 53 T HA -0.167 4.186 4.350 0.005 0.000 0.270 53 T C 1.283 175.863 174.700 -0.200 0.000 1.088 53 T CA 1.580 63.203 62.100 -0.796 0.000 1.127 53 T CB -1.122 67.398 68.868 -0.581 0.000 0.883 53 T HN 0.642 nan 8.240 nan 0.000 0.493 54 H N 0.625 119.546 119.070 -0.249 0.000 2.538 54 H HA 0.496 5.055 4.556 0.005 0.000 0.286 54 H C 0.726 176.007 175.328 -0.078 0.000 1.035 54 H CA -0.292 55.683 56.048 -0.122 0.000 1.169 54 H CB 0.325 30.050 29.762 -0.062 0.000 1.417 54 H HN 0.410 nan 8.280 nan 0.000 0.567 55 V N -2.226 117.709 119.914 0.034 0.000 3.160 55 V HA 0.575 4.698 4.120 0.005 0.000 0.310 55 V C -1.177 174.943 176.094 0.044 0.000 1.181 55 V CA -1.086 61.243 62.300 0.047 0.000 1.047 55 V CB 3.269 35.176 31.823 0.141 0.000 1.068 55 V HN -0.005 nan 8.190 nan 0.000 0.441 56 K N 1.473 121.921 120.400 0.080 0.000 2.464 56 K HA 0.614 4.937 4.320 0.005 0.000 0.253 56 K C -1.429 175.293 176.600 0.203 0.000 0.933 56 K CA -0.767 55.589 56.287 0.114 0.000 0.801 56 K CB 2.629 35.169 32.500 0.067 0.000 1.271 56 K HN 0.695 nan 8.250 nan 0.000 0.430 57 I N 2.752 123.475 120.570 0.256 0.000 2.720 57 I HA 0.306 4.479 4.170 0.005 0.000 0.287 57 I C -0.781 175.572 176.117 0.393 0.000 1.090 57 I CA -0.049 61.455 61.300 0.339 0.000 1.384 57 I CB 0.375 38.549 38.000 0.291 0.000 1.420 57 I HN 0.487 nan 8.210 nan 0.000 0.575 58 F N 4.879 124.917 119.950 0.147 0.000 2.591 58 F HA 0.543 5.072 4.527 0.003 0.000 0.309 58 F C -0.382 175.488 175.800 0.116 0.000 1.098 58 F CA -0.899 57.167 58.000 0.111 0.000 0.937 58 F CB 1.041 40.092 39.000 0.085 0.000 1.250 58 F HN 0.475 nan 8.300 nan 0.000 0.447 59 D N 1.514 121.885 120.400 -0.049 0.000 3.105 59 D HA 0.192 4.835 4.640 0.005 0.000 0.291 59 D C -1.410 174.790 176.300 -0.168 0.000 1.218 59 D CA 0.867 54.773 54.000 -0.158 0.000 1.029 59 D CB -0.329 40.452 40.800 -0.031 0.000 1.207 59 D HN 0.588 nan 8.370 nan 0.000 0.437 60 P HA 0.606 nan 4.420 nan 0.000 0.292 60 P C -0.612 176.707 177.300 0.031 0.000 1.304 60 P CA -0.052 63.078 63.100 0.050 0.000 0.848 60 P CB 1.676 33.439 31.700 0.106 0.000 1.260 61 Q N 0.000 119.826 119.800 0.043 0.000 2.315 61 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 61 Q CA 0.000 nan 55.803 nan 0.000 1.022 61 Q CB 0.000 nan 28.738 nan 0.000 1.108 61 Q HN 0.000 nan 8.270 nan 0.000 0.481