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 1yn8_1_F DATA FIRST_RESID 1 DATA SEQUENCE GQRAVALYDF EPENDNELRL AEGDIVFISY KHGQGWLVAE NESGSKTGLV DATA SEQUENCE PEEFVSYIQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.958 174.900 0.097 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 Q N 1.633 121.500 119.800 0.111 0.000 2.290 2 Q HA 0.559 4.902 4.340 0.005 0.000 0.259 2 Q C -0.164 175.968 176.000 0.219 0.000 0.941 2 Q CA -0.381 55.500 55.803 0.130 0.000 0.912 2 Q CB 1.598 30.347 28.738 0.018 0.000 1.244 2 Q HN 0.412 nan 8.270 nan 0.000 0.441 3 R N 0.879 121.492 120.500 0.188 0.000 2.643 3 R HA 0.528 4.871 4.340 0.005 0.000 0.270 3 R C -0.499 175.835 176.300 0.057 0.000 1.061 3 R CA 0.227 56.349 56.100 0.036 0.000 1.107 3 R CB 0.699 31.004 30.300 0.009 0.000 0.999 3 R HN 0.641 nan 8.270 nan 0.000 0.460 4 A N 1.666 124.427 122.820 -0.098 0.000 2.609 4 A HA 0.536 4.859 4.320 0.005 0.000 0.291 4 A C -1.609 175.882 177.584 -0.156 0.000 1.096 4 A CA -0.663 51.302 52.037 -0.120 0.000 0.684 4 A CB 1.949 20.809 19.000 -0.234 0.000 1.282 4 A HN 0.456 nan 8.150 nan 0.000 0.412 5 V N 0.764 120.598 119.914 -0.133 0.000 2.555 5 V HA 0.724 4.847 4.120 0.005 0.000 0.302 5 V C 0.470 176.508 176.094 -0.094 0.000 1.038 5 V CA -0.029 62.205 62.300 -0.109 0.000 0.887 5 V CB 1.404 33.175 31.823 -0.088 0.000 0.991 5 V HN 1.884 nan 8.190 nan 0.000 0.434 6 A N 6.259 129.041 122.820 -0.063 0.000 2.451 6 A HA 0.450 4.774 4.320 0.005 0.000 0.266 6 A C 0.686 178.230 177.584 -0.066 0.000 1.119 6 A CA -0.101 51.922 52.037 -0.023 0.000 0.786 6 A CB 0.145 19.159 19.000 0.023 0.000 1.061 6 A HN 0.991 nan 8.150 nan 0.000 0.503 7 L N 1.651 122.829 121.223 -0.075 0.000 2.446 7 L HA 0.139 4.482 4.340 0.005 0.000 0.219 7 L C -0.352 176.190 176.870 -0.547 0.000 1.116 7 L CA 0.596 55.277 54.840 -0.265 0.000 0.844 7 L CB -0.316 41.596 42.059 -0.244 0.000 0.970 7 L HN 0.749 nan 8.230 nan 0.000 0.457 8 Y N -1.608 118.509 120.300 -0.306 0.000 2.581 8 Y HA 0.313 4.866 4.550 0.005 0.000 0.345 8 Y C -0.263 175.540 175.900 -0.161 0.000 1.036 8 Y CA -1.683 56.186 58.100 -0.384 0.000 1.042 8 Y CB 1.002 38.871 38.460 -0.985 0.000 1.289 8 Y HN -0.191 nan 8.280 nan 0.000 0.471 9 D N 1.420 121.868 120.400 0.079 0.000 2.399 9 D HA 0.119 4.762 4.640 0.005 0.000 0.241 9 D C -1.152 175.352 176.300 0.340 0.000 1.133 9 D CA 0.632 54.726 54.000 0.155 0.000 0.890 9 D CB 0.558 41.419 40.800 0.101 0.000 1.201 9 D HN 0.324 nan 8.370 nan 0.000 0.432 10 F N 1.530 121.601 119.950 0.202 0.000 2.539 10 F HA 0.282 4.811 4.527 0.004 0.000 0.328 10 F C -0.731 175.165 175.800 0.161 0.000 1.148 10 F CA -1.109 57.051 58.000 0.267 0.000 0.940 10 F CB 1.641 40.834 39.000 0.323 0.000 1.194 10 F HN 0.009 nan 8.300 nan 0.000 0.438 11 E N 7.999 127.977 120.200 -0.369 0.000 2.055 11 E HA 0.466 4.819 4.350 0.005 0.000 0.274 11 E C -2.687 173.486 176.600 -0.712 0.000 0.949 11 E CA -2.639 53.516 56.400 -0.408 0.000 0.775 11 E CB 0.833 30.444 29.700 -0.149 0.000 1.097 11 E HN 0.298 nan 8.360 nan 0.000 0.404 12 P HA 0.099 nan 4.420 nan 0.000 0.269 12 P C -0.055 177.115 177.300 -0.218 0.000 1.215 12 P CA -0.037 62.758 63.100 -0.510 0.000 0.780 12 P CB 0.770 32.321 31.700 -0.249 0.000 0.898 13 E N 0.305 120.443 120.200 -0.103 0.000 2.490 13 E HA 0.149 4.502 4.350 0.005 0.000 0.209 13 E C -0.187 176.391 176.600 -0.038 0.000 0.971 13 E CA 0.430 56.802 56.400 -0.047 0.000 0.988 13 E CB 0.299 29.996 29.700 -0.005 0.000 1.029 13 E HN 0.477 nan 8.360 nan 0.000 0.496 14 N N 0.750 119.426 118.700 -0.040 0.000 2.242 14 N HA 0.098 4.841 4.740 0.005 0.000 0.292 14 N C -0.188 175.300 175.510 -0.036 0.000 1.125 14 N CA -0.419 52.605 53.050 -0.043 0.000 0.783 14 N CB 1.944 40.392 38.487 -0.066 0.000 1.558 14 N HN -0.236 nan 8.380 nan 0.000 0.472 15 D N 0.338 120.718 120.400 -0.033 0.000 2.263 15 D HA -0.122 4.521 4.640 0.005 0.000 0.208 15 D C 1.163 177.452 176.300 -0.020 0.000 0.971 15 D CA 1.233 55.219 54.000 -0.023 0.000 0.867 15 D CB 0.002 40.789 40.800 -0.021 0.000 0.929 15 D HN 0.565 nan 8.370 nan 0.000 0.492 16 N N 0.240 118.917 118.700 -0.038 0.000 2.322 16 N HA -0.041 4.702 4.740 0.005 0.000 0.194 16 N C -0.092 175.399 175.510 -0.033 0.000 1.126 16 N CA 0.039 53.060 53.050 -0.047 0.000 0.845 16 N CB -0.016 38.419 38.487 -0.087 0.000 0.976 16 N HN 0.096 nan 8.380 nan 0.000 0.475 17 E N -0.030 120.180 120.200 0.016 0.000 2.248 17 E HA 0.357 4.710 4.350 0.005 0.000 0.272 17 E C -1.112 175.588 176.600 0.167 0.000 1.008 17 E CA -0.995 55.488 56.400 0.138 0.000 0.856 17 E CB 1.741 31.584 29.700 0.238 0.000 1.120 17 E HN 0.046 nan 8.360 nan 0.000 0.397 18 L N 2.381 123.764 121.223 0.267 0.000 2.287 18 L HA 0.296 4.639 4.340 0.005 0.000 0.287 18 L C -0.225 176.832 176.870 0.310 0.000 1.022 18 L CA -0.254 54.719 54.840 0.222 0.000 0.814 18 L CB 1.022 43.193 42.059 0.187 0.000 1.217 18 L HN 0.415 nan 8.230 nan 0.000 0.420 19 R N 4.511 125.107 120.500 0.160 0.000 2.570 19 R HA 0.377 4.720 4.340 0.005 0.000 0.277 19 R C -1.352 175.068 176.300 0.200 0.000 1.039 19 R CA 0.126 56.299 56.100 0.122 0.000 1.065 19 R CB 0.251 30.569 30.300 0.030 0.000 0.964 19 R HN 0.743 nan 8.270 nan 0.000 0.428 20 L N 3.266 124.647 121.223 0.263 0.000 2.362 20 L HA 0.612 4.955 4.340 0.005 0.000 0.271 20 L C -0.499 176.465 176.870 0.156 0.000 1.002 20 L CA -1.036 53.935 54.840 0.218 0.000 0.818 20 L CB 2.136 44.364 42.059 0.281 0.000 1.298 20 L HN 0.721 nan 8.230 nan 0.000 0.420 21 A N 1.611 124.487 122.820 0.094 0.000 2.317 21 A HA 0.385 4.708 4.320 0.005 0.000 0.327 21 A C -0.233 177.371 177.584 0.032 0.000 1.178 21 A CA -0.506 51.565 52.037 0.057 0.000 0.817 21 A CB 0.951 19.971 19.000 0.033 0.000 1.189 21 A HN 0.787 nan 8.150 nan 0.000 0.489 22 E N 1.082 121.286 120.200 0.006 0.000 2.765 22 E HA 0.197 4.550 4.350 0.005 0.000 0.256 22 E C 1.287 177.860 176.600 -0.045 0.000 0.935 22 E CA 1.485 57.859 56.400 -0.044 0.000 0.954 22 E CB 0.021 29.669 29.700 -0.088 0.000 0.908 22 E HN 1.558 nan 8.360 nan 0.000 0.500 23 G N 4.045 112.811 108.800 -0.056 0.000 2.217 23 G HA2 -0.235 3.728 3.960 0.005 0.000 0.246 23 G HA3 -0.235 3.728 3.960 0.005 0.000 0.246 23 G C -0.161 174.713 174.900 -0.043 0.000 0.990 23 G CA 0.094 45.162 45.100 -0.053 0.000 0.627 23 G HN 0.662 nan 8.290 nan 0.000 0.522 24 D N 0.743 121.126 120.400 -0.028 0.000 2.488 24 D HA 0.366 5.010 4.640 0.005 0.000 0.238 24 D C 1.027 177.287 176.300 -0.067 0.000 1.138 24 D CA 0.408 54.391 54.000 -0.028 0.000 0.873 24 D CB 0.592 41.394 40.800 0.003 0.000 1.183 24 D HN 0.414 nan 8.370 nan 0.000 0.458 25 I N 2.354 122.865 120.570 -0.098 0.000 2.331 25 I HA 0.240 4.413 4.170 0.005 0.000 0.292 25 I C 0.375 176.313 176.117 -0.297 0.000 0.998 25 I CA -0.814 60.368 61.300 -0.196 0.000 1.267 25 I CB 1.138 39.013 38.000 -0.209 0.000 1.386 25 I HN 0.072 nan 8.210 nan 0.000 0.476 26 V N 2.961 122.657 119.914 -0.362 0.000 3.074 26 V HA 0.623 4.747 4.120 0.005 0.000 0.314 26 V C -1.092 174.680 176.094 -0.536 0.000 1.117 26 V CA -0.858 61.241 62.300 -0.334 0.000 1.014 26 V CB 2.124 33.895 31.823 -0.087 0.000 1.057 26 V HN 0.431 nan 8.190 nan 0.000 0.438 27 F N 2.415 122.389 119.950 0.040 0.000 2.426 27 F HA 0.663 5.191 4.527 0.002 0.000 0.348 27 F C 0.028 175.853 175.800 0.042 0.000 1.124 27 F CA -0.906 57.118 58.000 0.040 0.000 1.008 27 F CB 1.670 40.684 39.000 0.024 0.000 1.139 27 F HN 0.245 nan 8.300 nan 0.000 0.452 28 I N 3.331 124.015 120.570 0.191 0.000 2.297 28 I HA 0.164 4.337 4.170 0.005 0.000 0.291 28 I C 0.796 176.947 176.117 0.057 0.000 1.033 28 I CA 0.085 61.473 61.300 0.148 0.000 1.253 28 I CB 0.937 39.076 38.000 0.231 0.000 1.396 28 I HN 0.656 nan 8.210 nan 0.000 0.476 29 S N 5.644 121.330 115.700 -0.024 0.000 2.371 29 S HA 0.129 4.602 4.470 0.005 0.000 0.219 29 S C 0.035 174.225 174.600 -0.682 0.000 1.040 29 S CA 0.642 58.636 58.200 -0.344 0.000 0.958 29 S CB 0.021 63.080 63.200 -0.236 0.000 0.860 29 S HN 0.570 nan 8.310 nan 0.000 0.487 30 Y N 0.318 120.681 120.300 0.106 0.000 2.625 30 Y HA 0.522 5.076 4.550 0.005 0.000 0.338 30 Y C -0.313 175.662 175.900 0.125 0.000 1.123 30 Y CA -1.358 56.802 58.100 0.100 0.000 1.046 30 Y CB 1.216 39.730 38.460 0.090 0.000 1.299 30 Y HN -0.173 nan 8.280 nan 0.000 0.464 31 K N 0.561 121.136 120.400 0.292 0.000 2.185 31 K HA 0.225 4.548 4.320 0.005 0.000 0.271 31 K C -1.290 175.466 176.600 0.260 0.000 1.013 31 K CA -0.390 56.036 56.287 0.231 0.000 0.943 31 K CB 0.428 33.025 32.500 0.161 0.000 0.998 31 K HN 0.824 nan 8.250 nan 0.000 0.468 32 H N 2.594 121.756 119.070 0.153 0.000 2.645 32 H HA 0.290 4.850 4.556 0.006 0.000 0.257 32 H C 0.039 175.443 175.328 0.125 0.000 1.269 32 H CA 0.732 56.852 56.048 0.121 0.000 1.409 32 H CB 0.236 30.069 29.762 0.118 0.000 1.434 32 H HN 0.940 nan 8.280 nan 0.000 0.505 33 G N 2.720 111.439 108.800 -0.136 0.000 2.740 33 G HA2 -0.342 3.621 3.960 0.005 0.000 0.250 33 G HA3 -0.342 3.621 3.960 0.005 0.000 0.250 33 G C -0.221 174.705 174.900 0.043 0.000 1.358 33 G CA -0.048 44.994 45.100 -0.098 0.000 0.897 33 G HN 0.824 nan 8.290 nan 0.000 0.567 34 Q N 0.768 120.599 119.800 0.051 0.000 2.289 34 Q HA 0.457 4.800 4.340 0.005 0.000 0.273 34 Q C 1.499 177.572 176.000 0.121 0.000 1.029 34 Q CA 2.050 57.893 55.803 0.067 0.000 0.896 34 Q CB 0.149 28.913 28.738 0.043 0.000 1.182 34 Q HN 2.460 nan 8.270 nan 0.000 0.385 35 G N 2.565 111.379 108.800 0.023 0.000 2.179 35 G HA2 -0.260 3.703 3.960 0.005 0.000 0.260 35 G HA3 -0.260 3.703 3.960 0.005 0.000 0.260 35 G C -0.671 174.001 174.900 -0.381 0.000 0.977 35 G CA 0.126 45.127 45.100 -0.164 0.000 0.641 35 G HN 0.545 nan 8.290 nan 0.000 0.533 36 W N -0.456 120.830 121.300 -0.023 0.000 2.950 36 W HA 0.792 5.455 4.660 0.004 0.000 0.340 36 W C 0.007 176.556 176.519 0.050 0.000 1.139 36 W CA -1.078 56.262 57.345 -0.010 0.000 1.188 36 W CB 1.358 30.858 29.460 0.067 0.000 1.426 36 W HN 0.087 nan 8.180 nan 0.000 0.531 37 L N 2.057 123.431 121.223 0.253 0.000 2.354 37 L HA 0.667 5.010 4.340 0.005 0.000 0.264 37 L C -0.559 176.428 176.870 0.194 0.000 1.008 37 L CA -1.507 53.453 54.840 0.199 0.000 0.819 37 L CB 1.698 43.823 42.059 0.110 0.000 1.339 37 L HN -0.013 nan 8.230 nan 0.000 0.420 38 V N 1.859 121.889 119.914 0.192 0.000 2.385 38 V HA 0.634 4.757 4.120 0.005 0.000 0.269 38 V C 0.321 176.499 176.094 0.140 0.000 1.043 38 V CA -0.236 62.158 62.300 0.157 0.000 0.906 38 V CB 0.957 32.903 31.823 0.205 0.000 0.995 38 V HN 0.829 nan 8.190 nan 0.000 0.467 39 A N 4.420 127.314 122.820 0.123 0.000 2.374 39 A HA 0.821 5.144 4.320 0.005 0.000 0.317 39 A C -0.535 177.129 177.584 0.133 0.000 1.094 39 A CA -0.703 51.407 52.037 0.121 0.000 0.765 39 A CB 1.542 20.600 19.000 0.096 0.000 1.268 39 A HN 0.799 nan 8.150 nan 0.000 0.438 40 E N 1.279 121.581 120.200 0.170 0.000 2.199 40 E HA 0.362 4.715 4.350 0.005 0.000 0.269 40 E C -0.323 176.411 176.600 0.222 0.000 0.899 40 E CA -0.858 55.655 56.400 0.188 0.000 0.772 40 E CB 1.008 30.830 29.700 0.203 0.000 1.155 40 E HN 0.814 nan 8.360 nan 0.000 0.408 41 N N 2.632 121.435 118.700 0.171 0.000 2.354 41 N HA -0.099 4.644 4.740 0.005 0.000 0.246 41 N C 0.640 176.286 175.510 0.226 0.000 1.285 41 N CA 0.090 53.229 53.050 0.150 0.000 0.925 41 N CB 0.635 39.186 38.487 0.106 0.000 1.174 41 N HN 0.717 nan 8.380 nan 0.000 0.478 42 E N -0.706 119.596 120.200 0.169 0.000 2.153 42 E HA -0.192 4.161 4.350 0.005 0.000 0.194 42 E C 1.321 178.056 176.600 0.224 0.000 0.988 42 E CA 1.469 58.016 56.400 0.246 0.000 0.811 42 E CB -0.000 29.770 29.700 0.116 0.000 0.746 42 E HN 0.771 nan 8.360 nan 0.000 0.466 43 S N -1.251 114.531 115.700 0.137 0.000 2.428 43 S HA 0.037 4.510 4.470 0.005 0.000 0.230 43 S C 1.655 176.299 174.600 0.074 0.000 1.014 43 S CA 0.854 59.109 58.200 0.091 0.000 0.957 43 S CB 0.247 63.485 63.200 0.065 0.000 0.784 43 S HN 0.430 nan 8.310 nan 0.000 0.499 44 G N 0.824 109.680 108.800 0.092 0.000 2.157 44 G HA2 -0.279 3.684 3.960 0.005 0.000 0.248 44 G HA3 -0.279 3.684 3.960 0.005 0.000 0.248 44 G C 0.727 175.654 174.900 0.045 0.000 0.979 44 G CA 0.624 45.757 45.100 0.054 0.000 0.650 44 G HN 1.423 nan 8.290 nan 0.000 0.529 45 S N -1.435 114.296 115.700 0.052 0.000 2.554 45 S HA 0.550 5.024 4.470 0.005 0.000 0.226 45 S C 0.442 175.068 174.600 0.044 0.000 0.980 45 S CA 0.262 58.486 58.200 0.040 0.000 0.939 45 S CB 0.838 64.058 63.200 0.033 0.000 0.832 45 S HN 0.433 nan 8.310 nan 0.000 0.486 46 K N 0.707 121.142 120.400 0.058 0.000 2.501 46 K HA 0.512 4.835 4.320 0.005 0.000 0.252 46 K C -1.567 175.077 176.600 0.074 0.000 0.934 46 K CA -0.185 56.138 56.287 0.059 0.000 0.797 46 K CB 2.356 34.892 32.500 0.059 0.000 1.270 46 K HN 0.141 nan 8.250 nan 0.000 0.431 47 T N 0.364 114.958 114.554 0.066 0.000 2.916 47 T HA 0.885 5.238 4.350 0.005 0.000 0.292 47 T C -0.845 173.896 174.700 0.068 0.000 1.055 47 T CA -0.265 61.881 62.100 0.077 0.000 1.009 47 T CB 1.662 70.574 68.868 0.073 0.000 1.118 47 T HN 0.825 nan 8.240 nan 0.000 0.497 48 G N 1.355 110.201 108.800 0.078 0.000 2.322 48 G HA2 0.410 4.374 3.960 0.005 0.000 0.295 48 G HA3 0.410 4.374 3.960 0.005 0.000 0.295 48 G C -1.859 173.093 174.900 0.086 0.000 1.369 48 G CA -0.967 44.172 45.100 0.064 0.000 0.821 48 G HN 0.843 nan 8.290 nan 0.000 0.536 49 L N 0.409 121.670 121.223 0.063 0.000 2.380 49 L HA 0.580 4.923 4.340 0.005 0.000 0.273 49 L C 0.719 177.759 176.870 0.284 0.000 1.138 49 L CA -0.655 54.259 54.840 0.124 0.000 0.832 49 L CB 1.056 43.088 42.059 -0.045 0.000 1.124 49 L HN 0.660 nan 8.230 nan 0.000 0.454 50 V N 1.080 121.141 119.914 0.246 0.000 3.040 50 V HA 0.641 4.764 4.120 0.005 0.000 0.312 50 V C -2.747 173.133 176.094 -0.356 0.000 1.115 50 V CA -2.727 59.533 62.300 -0.068 0.000 0.998 50 V CB 1.916 33.682 31.823 -0.095 0.000 1.042 50 V HN 0.468 nan 8.190 nan 0.000 0.433 51 P HA 0.221 nan 4.420 nan 0.000 0.271 51 P C 0.641 177.532 177.300 -0.681 0.000 1.220 51 P CA 0.170 62.463 63.100 -1.345 0.000 0.768 51 P CB 0.773 31.345 31.700 -1.881 0.000 0.848 52 E N 2.897 122.785 120.200 -0.519 0.000 2.130 52 E HA -0.264 4.089 4.350 0.005 0.000 0.196 52 E C 0.894 177.383 176.600 -0.186 0.000 0.998 52 E CA 1.239 57.487 56.400 -0.253 0.000 0.806 52 E CB 0.048 29.646 29.700 -0.170 0.000 0.738 52 E HN 0.361 nan 8.360 nan 0.000 0.459 53 E N -0.522 119.551 120.200 -0.211 0.000 2.511 53 E HA -0.091 4.262 4.350 0.005 0.000 0.196 53 E C 0.916 177.626 176.600 0.183 0.000 1.066 53 E CA 0.324 56.701 56.400 -0.039 0.000 0.871 53 E CB 0.035 29.698 29.700 -0.062 0.000 0.863 53 E HN 0.344 nan 8.360 nan 0.000 0.520 54 F N -0.063 119.756 119.950 -0.218 0.000 2.749 54 F HA 0.050 4.580 4.527 0.005 0.000 0.300 54 F C 1.037 176.819 175.800 -0.029 0.000 1.103 54 F CA -0.496 57.454 58.000 -0.083 0.000 1.342 54 F CB 0.204 39.088 39.000 -0.194 0.000 1.098 54 F HN -0.261 nan 8.300 nan 0.000 0.586 55 V N -2.532 117.397 119.914 0.025 0.000 2.815 55 V HA 0.778 4.901 4.120 0.005 0.000 0.314 55 V C -0.261 175.706 176.094 -0.212 0.000 1.064 55 V CA -0.902 61.325 62.300 -0.121 0.000 0.952 55 V CB 1.741 33.429 31.823 -0.226 0.000 1.020 55 V HN -0.099 nan 8.190 nan 0.000 0.439 56 S N 2.114 117.683 115.700 -0.218 0.000 2.502 56 S HA 0.701 5.174 4.470 0.005 0.000 0.304 56 S C -1.107 173.367 174.600 -0.210 0.000 1.097 56 S CA -0.462 57.622 58.200 -0.194 0.000 1.045 56 S CB 0.773 63.922 63.200 -0.086 0.000 1.019 56 S HN 0.658 nan 8.310 nan 0.000 0.481 57 Y N 4.427 124.719 120.300 -0.013 0.000 2.425 57 Y HA 0.425 4.978 4.550 0.005 0.000 0.331 57 Y C 0.749 176.636 175.900 -0.021 0.000 1.157 57 Y CA -0.220 57.869 58.100 -0.018 0.000 1.372 57 Y CB 0.397 38.852 38.460 -0.009 0.000 1.253 57 Y HN 0.615 nan 8.280 nan 0.000 0.536 58 I N -0.848 119.804 120.570 0.138 0.000 3.145 58 I HA 0.534 4.707 4.170 0.005 0.000 0.313 58 I C -0.657 175.499 176.117 0.066 0.000 1.122 58 I CA -1.487 59.853 61.300 0.066 0.000 0.987 58 I CB 1.830 39.838 38.000 0.013 0.000 1.236 58 I HN 0.284 nan 8.210 nan 0.000 0.453 59 Q N 0.000 119.826 119.800 0.043 0.000 0.000 59 Q HA 0.000 4.343 4.340 0.005 0.000 0.000 59 Q CA 0.000 55.828 55.803 0.041 0.000 0.000 59 Q CB 0.000 28.755 28.738 0.029 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000