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 1bun_1_B DATA FIRST_RESID 1 DATA SEQUENCE RKRHPDcDKP PDTKIcQTVV RAFYYKPSAK RcVQFRYGGc NGNGNHFKSD DATA SEQUENCE HLcRCEcLEY R 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.303 176.300 0.006 0.000 0.893 1 R CA 0.000 56.105 56.100 0.008 0.000 0.921 1 R CB 0.000 30.306 30.300 0.010 0.000 0.687 2 K N 0.699 121.095 120.400 -0.008 0.000 2.295 2 K HA 0.460 4.781 4.320 0.001 0.000 0.239 2 K C -0.635 175.943 176.600 -0.037 0.000 0.991 2 K CA -1.182 55.093 56.287 -0.019 0.000 0.845 2 K CB 2.089 34.572 32.500 -0.029 0.000 1.197 2 K HN 0.394 nan 8.250 nan 0.000 0.441 3 R N 1.455 121.924 120.500 -0.052 0.000 2.543 3 R HA 0.003 4.344 4.340 0.001 0.000 0.277 3 R C -0.148 176.118 176.300 -0.057 0.000 1.074 3 R CA -0.261 55.793 56.100 -0.077 0.000 1.076 3 R CB 0.375 30.616 30.300 -0.098 0.000 0.993 3 R HN 0.575 nan 8.270 nan 0.000 0.459 4 H N 5.971 124.994 119.070 -0.078 0.000 3.004 4 H HA 0.015 4.571 4.556 0.001 0.000 0.316 4 H C -1.544 173.787 175.328 0.005 0.000 1.014 4 H CA -1.144 54.901 56.048 -0.006 0.000 1.454 4 H CB 1.407 31.208 29.762 0.066 0.000 1.472 4 H HN 0.514 nan 8.280 nan 0.000 0.571 5 P HA -0.097 nan 4.420 nan 0.000 0.228 5 P C 0.189 177.530 177.300 0.069 0.000 1.151 5 P CA 0.897 63.928 63.100 -0.116 0.000 0.770 5 P CB 0.521 32.118 31.700 -0.171 0.000 0.786 6 D N -1.457 119.145 120.400 0.337 0.000 2.398 6 D HA 0.046 4.687 4.640 0.001 0.000 0.210 6 D C 1.418 177.886 176.300 0.280 0.000 1.094 6 D CA -0.061 54.125 54.000 0.309 0.000 0.839 6 D CB -0.572 40.418 40.800 0.316 0.000 0.963 6 D HN 0.114 nan 8.370 nan 0.000 0.506 7 c N 1.122 119.906 118.600 0.305 0.000 2.393 7 c HA -0.121 4.450 4.570 0.001 0.000 0.292 7 c C 1.432 175.720 174.090 0.331 0.000 1.347 7 c CA 0.697 57.188 56.329 0.270 0.000 1.810 7 c CB -0.414 42.136 42.510 0.066 0.000 1.899 7 c HN 0.291 nan 8.230 nan 0.000 0.532 8 D N -0.400 120.137 120.400 0.227 0.000 2.479 8 D HA 0.114 4.755 4.640 0.001 0.000 0.218 8 D C 0.375 176.751 176.300 0.126 0.000 1.177 8 D CA 0.156 54.272 54.000 0.193 0.000 0.830 8 D CB 0.307 41.197 40.800 0.151 0.000 1.014 8 D HN 0.565 nan 8.370 nan 0.000 0.503 9 K N 1.784 122.257 120.400 0.122 0.000 2.090 9 K HA 0.349 4.670 4.320 0.001 0.000 0.249 9 K C -2.393 174.236 176.600 0.050 0.000 0.995 9 K CA -1.541 54.793 56.287 0.077 0.000 0.914 9 K CB 1.076 33.621 32.500 0.076 0.000 1.057 9 K HN -0.100 nan 8.250 nan 0.000 0.462 10 P HA 0.116 nan 4.420 nan 0.000 0.275 10 P C -2.619 174.609 177.300 -0.121 0.000 1.227 10 P CA -1.439 61.627 63.100 -0.055 0.000 0.781 10 P CB 0.189 31.863 31.700 -0.044 0.000 0.906 11 P HA -0.002 nan 4.420 nan 0.000 0.268 11 P C -0.252 176.982 177.300 -0.109 0.000 1.204 11 P CA 0.279 63.101 63.100 -0.463 0.000 0.768 11 P CB 0.422 31.194 31.700 -1.548 0.000 0.842 12 D N 2.940 123.418 120.400 0.130 0.000 2.402 12 D HA 0.037 4.677 4.640 0.001 0.000 0.235 12 D C 1.050 177.480 176.300 0.217 0.000 1.226 12 D CA -0.068 54.029 54.000 0.162 0.000 0.918 12 D CB 0.071 40.976 40.800 0.176 0.000 1.043 12 D HN 0.249 nan 8.370 nan 0.000 0.506 13 T N 0.336 114.962 114.554 0.121 0.000 3.107 13 T HA 0.108 4.458 4.350 0.001 0.000 0.249 13 T C 0.921 175.596 174.700 -0.042 0.000 1.096 13 T CA -0.228 61.913 62.100 0.068 0.000 1.012 13 T CB 0.062 68.969 68.868 0.065 0.000 0.977 13 T HN 0.161 nan 8.240 nan 0.000 0.527 14 K N 1.129 121.498 120.400 -0.052 0.000 2.286 14 K HA 0.354 4.675 4.320 0.001 0.000 0.256 14 K C -0.144 176.374 176.600 -0.136 0.000 0.999 14 K CA -0.156 56.085 56.287 -0.077 0.000 0.908 14 K CB 0.548 33.014 32.500 -0.056 0.000 0.981 14 K HN 0.298 nan 8.250 nan 0.000 0.500 15 I N 1.479 121.978 120.570 -0.119 0.000 2.312 15 I HA 0.124 4.294 4.170 0.001 0.000 0.290 15 I C 0.096 176.135 176.117 -0.131 0.000 1.008 15 I CA -0.556 60.658 61.300 -0.143 0.000 1.226 15 I CB 1.046 38.979 38.000 -0.111 0.000 1.371 15 I HN 0.664 nan 8.210 nan 0.000 0.468 16 c N 4.386 122.887 118.600 -0.166 0.000 3.657 16 c HA 0.353 4.923 4.570 0.001 0.000 0.291 16 c C 0.479 174.492 174.090 -0.128 0.000 1.572 16 c CA -0.101 56.151 56.329 -0.129 0.000 1.818 16 c CB -0.525 41.910 42.510 -0.125 0.000 2.903 16 c HN 0.820 nan 8.230 nan 0.000 0.632 17 Q N -0.222 119.488 119.800 -0.149 0.000 2.919 17 Q HA 0.246 4.586 4.340 0.001 0.000 0.323 17 Q C -0.998 174.924 176.000 -0.130 0.000 0.829 17 Q CA -0.229 55.498 55.803 -0.126 0.000 0.803 17 Q CB 1.251 29.905 28.738 -0.140 0.000 1.423 17 Q HN 0.363 nan 8.270 nan 0.000 0.478 18 T N -1.056 113.436 114.554 -0.104 0.000 2.919 18 T HA 0.381 4.731 4.350 0.001 0.000 0.302 18 T C 0.364 174.988 174.700 -0.126 0.000 1.031 18 T CA -0.637 61.406 62.100 -0.095 0.000 1.127 18 T CB 0.501 69.329 68.868 -0.067 0.000 0.952 18 T HN 0.285 nan 8.240 nan 0.000 0.540 19 V N 2.790 122.626 119.914 -0.129 0.000 2.811 19 V HA 0.408 4.528 4.120 0.001 0.000 0.302 19 V C 0.512 176.531 176.094 -0.125 0.000 1.063 19 V CA -0.335 61.869 62.300 -0.159 0.000 1.088 19 V CB 1.241 32.975 31.823 -0.147 0.000 0.982 19 V HN 0.839 nan 8.190 nan 0.000 0.485 20 V N 5.328 125.160 119.914 -0.137 0.000 3.078 20 V HA 0.599 4.719 4.120 0.001 0.000 0.311 20 V C -0.490 175.529 176.094 -0.124 0.000 1.138 20 V CA -1.118 61.133 62.300 -0.082 0.000 1.007 20 V CB 2.618 34.430 31.823 -0.017 0.000 1.045 20 V HN 0.940 nan 8.190 nan 0.000 0.432 21 R N 3.268 123.707 120.500 -0.102 0.000 2.234 21 R HA 0.784 5.124 4.340 0.001 0.000 0.324 21 R C -0.229 175.980 176.300 -0.152 0.000 1.054 21 R CA 0.445 56.444 56.100 -0.168 0.000 0.912 21 R CB 1.278 31.497 30.300 -0.135 0.000 1.030 21 R HN 0.930 nan 8.270 nan 0.000 0.455 22 A N 2.733 125.402 122.820 -0.252 0.000 2.530 22 A HA 0.820 5.141 4.320 0.001 0.000 0.288 22 A C -1.474 176.160 177.584 0.085 0.000 1.172 22 A CA -0.731 51.299 52.037 -0.012 0.000 0.733 22 A CB 1.027 20.027 19.000 0.001 0.000 1.320 22 A HN 0.472 nan 8.150 nan 0.000 0.419 23 F N -0.357 119.881 119.950 0.480 0.000 2.561 23 F HA 0.695 5.222 4.527 0.001 0.000 0.321 23 F C -0.219 175.934 175.800 0.589 0.000 1.065 23 F CA -0.544 57.768 58.000 0.520 0.000 0.934 23 F CB 1.679 40.856 39.000 0.295 0.000 1.215 23 F HN 0.663 nan 8.300 nan 0.000 0.471 24 Y N -0.307 120.204 120.300 0.352 0.000 2.605 24 Y HA 0.672 5.222 4.550 0.001 0.000 0.343 24 Y C -1.845 174.176 175.900 0.202 0.000 1.036 24 Y CA -2.217 55.965 58.100 0.136 0.000 1.065 24 Y CB 0.814 38.987 38.460 -0.478 0.000 1.288 24 Y HN 0.583 nan 8.280 nan 0.000 0.481 25 Y N 2.514 122.895 120.300 0.134 0.000 2.313 25 Y HA 0.425 4.976 4.550 0.001 0.000 0.332 25 Y C -0.392 175.454 175.900 -0.090 0.000 1.071 25 Y CA -1.074 56.994 58.100 -0.052 0.000 1.169 25 Y CB 1.130 39.599 38.460 0.016 0.000 1.192 25 Y HN 0.744 nan 8.280 nan 0.000 0.487 26 K N 9.080 128.950 120.400 -0.883 0.000 2.334 26 K HA 0.283 4.604 4.320 0.001 0.000 0.265 26 K C -2.056 174.049 176.600 -0.826 0.000 1.039 26 K CA -2.203 53.715 56.287 -0.614 0.000 0.920 26 K CB 1.250 33.476 32.500 -0.456 0.000 1.160 26 K HN 0.419 nan 8.250 nan 0.000 0.451 27 P HA -0.141 nan 4.420 nan 0.000 0.215 27 P C 0.296 177.495 177.300 -0.167 0.000 1.153 27 P CA 1.182 64.140 63.100 -0.237 0.000 0.853 27 P CB 0.195 31.897 31.700 0.004 0.000 0.788 28 S N -0.698 114.919 115.700 -0.138 0.000 2.906 28 S HA 0.364 4.834 4.470 0.001 0.000 0.234 28 S C 1.309 175.845 174.600 -0.107 0.000 0.973 28 S CA 0.486 58.634 58.200 -0.087 0.000 1.036 28 S CB -0.533 62.634 63.200 -0.055 0.000 0.798 28 S HN 0.268 nan 8.310 nan 0.000 0.498 29 A N 0.562 123.281 122.820 -0.168 0.000 2.709 29 A HA 0.291 4.611 4.320 0.001 0.000 0.212 29 A C 0.436 177.931 177.584 -0.148 0.000 1.280 29 A CA -0.525 51.424 52.037 -0.146 0.000 1.034 29 A CB 0.160 19.061 19.000 -0.163 0.000 1.255 29 A HN 0.120 nan 8.150 nan 0.000 0.547 30 K N 0.142 120.437 120.400 -0.176 0.000 3.078 30 K HA -0.206 4.115 4.320 0.001 0.000 0.261 30 K C -0.138 176.470 176.600 0.013 0.000 0.947 30 K CA 1.299 57.576 56.287 -0.016 0.000 0.702 30 K CB -1.569 30.960 32.500 0.048 0.000 1.318 30 K HN 0.783 nan 8.250 nan 0.000 0.473 31 R N -1.495 118.900 120.500 -0.175 0.000 2.799 31 R HA 0.440 4.781 4.340 0.001 0.000 0.270 31 R C -0.755 175.457 176.300 -0.146 0.000 1.010 31 R CA -0.764 55.289 56.100 -0.078 0.000 0.916 31 R CB 1.786 32.025 30.300 -0.101 0.000 1.228 31 R HN 0.159 nan 8.270 nan 0.000 0.469 32 c N 2.077 120.666 118.600 -0.018 0.000 2.341 32 c HA 0.686 5.256 4.570 0.001 0.000 0.338 32 c C -0.056 174.019 174.090 -0.025 0.000 1.257 32 c CA -0.524 55.802 56.329 -0.004 0.000 1.883 32 c CB 0.760 43.316 42.510 0.077 0.000 2.334 32 c HN 0.531 nan 8.230 nan 0.000 0.524 33 V N 1.776 121.581 119.914 -0.181 0.000 3.001 33 V HA 0.576 4.696 4.120 0.001 0.000 0.314 33 V C -0.636 175.525 176.094 0.111 0.000 1.099 33 V CA -0.811 61.456 62.300 -0.055 0.000 0.989 33 V CB 1.491 33.190 31.823 -0.206 0.000 1.040 33 V HN 0.890 nan 8.190 nan 0.000 0.434 34 Q N 1.723 121.576 119.800 0.090 0.000 2.327 34 Q HA 0.558 4.899 4.340 0.001 0.000 0.254 34 Q C -1.144 175.008 176.000 0.254 0.000 0.952 34 Q CA -0.298 55.434 55.803 -0.119 0.000 0.884 34 Q CB 1.022 29.592 28.738 -0.280 0.000 1.224 34 Q HN 0.886 nan 8.270 nan 0.000 0.422 35 F N 0.108 120.050 119.950 -0.014 0.000 2.685 35 F HA 0.534 5.061 4.527 0.001 0.000 0.315 35 F C -1.585 174.211 175.800 -0.007 0.000 1.126 35 F CA -1.446 56.583 58.000 0.049 0.000 0.950 35 F CB 1.109 40.159 39.000 0.085 0.000 1.360 35 F HN 0.385 nan 8.300 nan 0.000 0.469 36 R N 2.162 122.526 120.500 -0.227 0.000 2.248 36 R HA 0.191 4.532 4.340 0.001 0.000 0.337 36 R C -1.593 174.366 176.300 -0.569 0.000 1.106 36 R CA -0.521 55.378 56.100 -0.335 0.000 0.959 36 R CB 0.176 30.390 30.300 -0.144 0.000 1.075 36 R HN 0.666 nan 8.270 nan 0.000 0.480 37 Y N 1.061 120.813 120.300 -0.912 0.000 2.316 37 Y HA 0.266 4.816 4.550 0.001 0.000 0.331 37 Y C 1.017 176.688 175.900 -0.381 0.000 1.083 37 Y CA -0.559 57.067 58.100 -0.789 0.000 1.206 37 Y CB 1.460 39.457 38.460 -0.771 0.000 1.195 37 Y HN 0.640 nan 8.280 nan 0.000 0.497 38 G N 2.442 110.705 108.800 -0.896 0.000 3.233 38 G HA2 0.327 4.287 3.960 0.001 0.000 0.234 38 G HA3 0.327 4.287 3.960 0.001 0.000 0.234 38 G C 0.990 175.411 174.900 -0.800 0.000 1.137 38 G CA 0.012 44.708 45.100 -0.674 0.000 0.763 38 G HN 1.512 nan 8.290 nan 0.000 0.549 39 G N -0.978 106.914 108.800 -1.514 0.000 2.143 39 G HA2 -0.344 3.616 3.960 0.001 0.000 0.248 39 G HA3 -0.344 3.616 3.960 0.001 0.000 0.248 39 G C 1.039 175.714 174.900 -0.376 0.000 0.991 39 G CA 0.472 45.100 45.100 -0.786 0.000 0.689 39 G HN 0.465 nan 8.290 nan 0.000 0.522 40 c N -0.305 118.076 118.600 -0.366 0.000 2.594 40 c HA 0.268 4.838 4.570 0.001 0.000 0.265 40 c C 1.695 175.784 174.090 -0.002 0.000 1.351 40 c CA 0.341 56.591 56.329 -0.132 0.000 1.744 40 c CB -1.150 41.292 42.510 -0.113 0.000 1.890 40 c HN 0.874 nan 8.230 nan 0.000 0.551 41 N N 0.511 119.265 118.700 0.089 0.000 2.708 41 N HA -0.160 4.581 4.740 0.001 0.000 0.251 41 N C 0.826 176.440 175.510 0.173 0.000 1.017 41 N CA 0.698 53.882 53.050 0.223 0.000 0.742 41 N CB -0.978 37.639 38.487 0.216 0.000 0.943 41 N HN 0.612 nan 8.380 nan 0.000 0.539 42 G N -0.845 108.040 108.800 0.142 0.000 2.559 42 G HA2 -0.105 3.856 3.960 0.001 0.000 0.216 42 G HA3 -0.105 3.856 3.960 0.001 0.000 0.216 42 G C 0.482 175.451 174.900 0.115 0.000 1.126 42 G CA 0.926 46.087 45.100 0.101 0.000 0.778 42 G HN 0.857 nan 8.290 nan 0.000 0.543 43 N N -3.418 115.380 118.700 0.164 0.000 3.127 43 N HA 0.344 5.084 4.740 0.001 0.000 0.239 43 N C 0.276 175.868 175.510 0.136 0.000 1.407 43 N CA -0.141 52.991 53.050 0.137 0.000 0.891 43 N CB 0.560 39.110 38.487 0.106 0.000 1.447 43 N HN -0.089 nan 8.380 nan 0.000 0.507 44 G N -0.772 108.032 108.800 0.006 0.000 3.314 44 G HA2 -0.009 3.952 3.960 0.001 0.000 0.238 44 G HA3 -0.009 3.952 3.960 0.001 0.000 0.238 44 G C -0.039 174.349 174.900 -0.852 0.000 1.184 44 G CA -0.254 44.594 45.100 -0.419 0.000 0.806 44 G HN 0.658 nan 8.290 nan 0.000 0.536 45 N N 1.798 120.259 118.700 -0.399 0.000 2.968 45 N HA 0.132 4.873 4.740 0.001 0.000 0.271 45 N C -0.907 174.371 175.510 -0.387 0.000 1.174 45 N CA -0.435 52.416 53.050 -0.332 0.000 1.096 45 N CB -0.549 37.956 38.487 0.030 0.000 1.403 45 N HN 0.642 nan 8.380 nan 0.000 0.522 46 H N -0.418 118.019 119.070 -1.055 0.000 3.184 46 H HA 0.384 4.940 4.556 0.001 0.000 0.317 46 H C -1.715 173.002 175.328 -1.019 0.000 1.065 46 H CA -0.843 54.809 56.048 -0.660 0.000 1.462 46 H CB -0.842 28.517 29.762 -0.672 0.000 2.037 46 H HN -0.067 nan 8.280 nan 0.000 0.431 47 F N 1.489 121.533 119.950 0.157 0.000 2.576 47 F HA 0.429 4.957 4.527 0.001 0.000 0.313 47 F C 1.215 177.151 175.800 0.227 0.000 1.078 47 F CA -1.293 56.766 58.000 0.098 0.000 0.921 47 F CB 2.116 41.132 39.000 0.026 0.000 1.232 47 F HN 0.464 nan 8.300 nan 0.000 0.459 48 K N 0.358 120.942 120.400 0.307 0.000 2.160 48 K HA -0.071 4.249 4.320 0.001 0.000 0.206 48 K C 0.308 177.123 176.600 0.359 0.000 1.047 48 K CA 1.558 58.009 56.287 0.275 0.000 0.930 48 K CB -0.239 32.368 32.500 0.178 0.000 0.720 48 K HN 0.663 nan 8.250 nan 0.000 0.450 49 S N -1.267 114.577 115.700 0.240 0.000 2.596 49 S HA 0.144 4.614 4.470 0.001 0.000 0.270 49 S C 0.072 174.332 174.600 -0.566 0.000 1.155 49 S CA -0.891 57.219 58.200 -0.150 0.000 0.827 49 S CB 1.715 64.874 63.200 -0.070 0.000 1.130 49 S HN -0.026 nan 8.310 nan 0.000 0.467 50 D N 0.559 120.237 120.400 -1.204 0.000 2.106 50 D HA -0.228 4.412 4.640 0.001 0.000 0.191 50 D C 1.623 177.721 176.300 -0.337 0.000 0.997 50 D CA 2.071 55.599 54.000 -0.786 0.000 0.834 50 D CB -0.391 40.045 40.800 -0.607 0.000 0.956 50 D HN 0.709 nan 8.370 nan 0.000 0.448 51 H N -0.173 118.722 119.070 -0.292 0.000 2.289 51 H HA -0.148 4.408 4.556 0.001 0.000 0.296 51 H C 2.294 177.507 175.328 -0.192 0.000 1.091 51 H CA 1.619 57.554 56.048 -0.188 0.000 1.274 51 H CB -0.549 29.135 29.762 -0.130 0.000 1.364 51 H HN 0.221 nan 8.280 nan 0.000 0.490 52 L N 0.566 121.779 121.223 -0.017 0.000 2.042 52 L HA -0.157 4.184 4.340 0.001 0.000 0.210 52 L C 3.131 179.782 176.870 -0.365 0.000 1.076 52 L CA 1.921 56.712 54.840 -0.081 0.000 0.749 52 L CB -1.240 40.834 42.059 0.026 0.000 0.893 52 L HN 0.421 nan 8.230 nan 0.000 0.432 53 c N 0.112 118.464 118.600 -0.414 0.000 2.446 53 c HA -0.122 4.449 4.570 0.001 0.000 0.277 53 c C 2.942 176.707 174.090 -0.542 0.000 1.275 53 c CA 0.934 56.844 56.329 -0.699 0.000 1.727 53 c CB -0.883 41.507 42.510 -0.202 0.000 2.010 53 c HN 0.593 nan 8.230 nan 0.000 0.486 54 R N -0.099 120.176 120.500 -0.376 0.000 2.070 54 R HA -0.168 4.173 4.340 0.001 0.000 0.233 54 R C 2.434 178.493 176.300 -0.402 0.000 1.137 54 R CA 1.746 57.637 56.100 -0.348 0.000 0.945 54 R CB -1.522 28.590 30.300 -0.314 0.000 0.845 54 R HN 0.662 nan 8.270 nan 0.000 0.430 55 C N 1.770 120.844 119.300 -0.376 0.000 2.375 55 C HA -0.155 4.305 4.460 0.001 0.000 0.274 55 C C 2.471 177.282 174.990 -0.298 0.000 1.190 55 C CA 1.241 60.085 59.018 -0.289 0.000 1.775 55 C CB -0.689 26.934 27.740 -0.195 0.000 2.067 55 C HN 0.450 nan 8.230 nan 0.000 0.463 56 E N -1.478 118.479 120.200 -0.404 0.000 2.230 56 E HA -0.035 4.316 4.350 0.001 0.000 0.192 56 E C 1.913 178.291 176.600 -0.370 0.000 0.987 56 E CA 1.274 57.455 56.400 -0.365 0.000 0.841 56 E CB -0.074 29.308 29.700 -0.530 0.000 0.783 56 E HN 0.783 nan 8.360 nan 0.000 0.481 57 c N -0.082 118.203 118.600 -0.525 0.000 3.545 57 c HA 0.272 4.842 4.570 0.001 0.000 0.368 57 c C 0.667 174.249 174.090 -0.847 0.000 1.400 57 c CA -0.757 55.174 56.329 -0.663 0.000 1.848 57 c CB -0.025 41.990 42.510 -0.824 0.000 2.576 57 c HN 0.177 nan 8.230 nan 0.000 0.683 58 L N 3.053 123.875 121.223 -0.669 0.000 2.559 58 L HA 0.074 4.414 4.340 0.001 0.000 0.274 58 L C 0.332 176.830 176.870 -0.621 0.000 1.205 58 L CA 0.947 55.442 54.840 -0.576 0.000 0.907 58 L CB -0.172 41.622 42.059 -0.441 0.000 1.153 58 L HN 0.367 nan 8.230 nan 0.000 0.490 59 E N 4.432 124.390 120.200 -0.404 0.000 2.180 59 E HA 0.026 4.376 4.350 0.001 0.000 0.283 59 E C -0.949 175.542 176.600 -0.181 0.000 1.061 59 E CA -0.237 56.005 56.400 -0.264 0.000 0.861 59 E CB 0.309 29.953 29.700 -0.093 0.000 1.056 59 E HN 0.304 nan 8.360 nan 0.000 0.407 60 Y N 4.318 124.582 120.300 -0.061 0.000 2.724 60 Y HA 0.097 4.647 4.550 0.001 0.000 0.354 60 Y C 0.878 176.761 175.900 -0.029 0.000 1.270 60 Y CA -0.028 58.045 58.100 -0.046 0.000 1.902 60 Y CB -0.826 37.604 38.460 -0.049 0.000 1.981 60 Y HN 0.474 nan 8.280 nan 0.000 0.428 61 R N 0.000 120.568 120.500 0.113 0.000 2.786 61 R HA 0.000 4.340 4.340 0.001 0.000 0.208 61 R CA 0.000 56.140 56.100 0.067 0.000 0.921 61 R CB 0.000 30.336 30.300 0.060 0.000 0.687 61 R HN 0.000 nan 8.270 nan 0.000 0.535