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 2v1r_1_A DATA FIRST_RESID 10 DATA SEQUENCE DPSKLEFARA LYDFVPENPE MEVALKKGDL MAILSKKDPL GRDSDWWKVR DATA SEQUENCE TKNGNIGYIP YNYIEII 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.289 176.300 -0.018 0.000 2.045 10 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 10 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 11 P HA -0.141 nan 4.420 nan 0.000 0.216 11 P C 1.290 178.614 177.300 0.040 0.000 1.150 11 P CA 1.366 64.477 63.100 0.017 0.000 0.843 11 P CB 0.198 31.924 31.700 0.044 0.000 0.787 12 S N -1.173 114.549 115.700 0.038 0.000 2.507 12 S HA -0.037 4.513 4.470 0.133 0.000 0.235 12 S C 1.558 176.181 174.600 0.038 0.000 0.988 12 S CA 0.731 58.963 58.200 0.053 0.000 0.944 12 S CB -0.622 62.600 63.200 0.038 0.000 0.762 12 S HN 0.233 nan 8.310 nan 0.000 0.526 13 K N 0.452 120.853 120.400 0.002 0.000 2.393 13 K HA 0.314 4.714 4.320 0.133 0.000 0.193 13 K C 0.013 176.571 176.600 -0.070 0.000 1.026 13 K CA -0.173 56.100 56.287 -0.022 0.000 1.064 13 K CB -0.069 32.411 32.500 -0.033 0.000 0.833 13 K HN 0.391 nan 8.250 nan 0.000 0.521 14 L N 2.150 123.294 121.223 -0.131 0.000 2.483 14 L HA -0.011 4.409 4.340 0.133 0.000 0.276 14 L C 0.542 177.196 176.870 -0.359 0.000 1.213 14 L CA 0.317 54.961 54.840 -0.327 0.000 0.843 14 L CB 0.222 41.923 42.059 -0.598 0.000 1.107 14 L HN 0.110 nan 8.230 nan 0.000 0.487 15 E N 1.522 121.516 120.200 -0.343 0.000 2.349 15 E HA 0.439 4.869 4.350 0.133 0.000 0.265 15 E C -1.274 175.055 176.600 -0.452 0.000 1.064 15 E CA -0.365 55.900 56.400 -0.225 0.000 0.886 15 E CB 1.086 30.731 29.700 -0.092 0.000 1.036 15 E HN 0.210 nan 8.360 nan 0.000 0.413 16 F N 0.186 120.156 119.950 0.034 0.000 2.579 16 F HA 0.666 5.272 4.527 0.132 0.000 0.324 16 F C 0.126 175.960 175.800 0.057 0.000 1.058 16 F CA -0.785 57.240 58.000 0.041 0.000 0.944 16 F CB 1.831 40.848 39.000 0.028 0.000 1.245 16 F HN 0.432 nan 8.300 nan 0.000 0.477 17 A N 1.767 124.731 122.820 0.241 0.000 2.515 17 A HA 0.885 5.285 4.320 0.133 0.000 0.296 17 A C -1.360 176.299 177.584 0.125 0.000 1.094 17 A CA -0.892 51.243 52.037 0.163 0.000 0.718 17 A CB 2.125 21.222 19.000 0.160 0.000 1.307 17 A HN 0.829 nan 8.150 nan 0.000 0.408 18 R N 0.763 121.310 120.500 0.078 0.000 2.670 18 R HA 0.697 5.117 4.340 0.133 0.000 0.289 18 R C -0.447 175.866 176.300 0.022 0.000 0.965 18 R CA -0.315 55.812 56.100 0.046 0.000 0.899 18 R CB 1.786 32.098 30.300 0.020 0.000 1.173 18 R HN 1.094 nan 8.270 nan 0.000 0.456 19 A N 4.721 127.557 122.820 0.027 0.000 2.409 19 A HA 0.251 4.651 4.320 0.133 0.000 0.267 19 A C 0.682 178.224 177.584 -0.070 0.000 1.127 19 A CA -0.452 51.602 52.037 0.029 0.000 0.795 19 A CB 0.250 19.303 19.000 0.088 0.000 1.061 19 A HN 0.890 nan 8.150 nan 0.000 0.502 20 L N 1.390 122.499 121.223 -0.190 0.000 2.477 20 L HA 0.145 4.565 4.340 0.133 0.000 0.220 20 L C -0.441 175.913 176.870 -0.861 0.000 1.106 20 L CA 0.580 55.084 54.840 -0.560 0.000 0.851 20 L CB -0.306 41.290 42.059 -0.772 0.000 0.994 20 L HN 0.782 nan 8.230 nan 0.000 0.462 21 Y N -2.110 118.184 120.300 -0.010 0.000 2.615 21 Y HA 0.354 4.974 4.550 0.117 0.000 0.341 21 Y C -0.371 175.625 175.900 0.161 0.000 1.089 21 Y CA -1.844 56.262 58.100 0.011 0.000 1.049 21 Y CB 0.578 38.936 38.460 -0.169 0.000 1.296 21 Y HN -0.220 nan 8.280 nan 0.000 0.470 22 D N 1.197 121.790 120.400 0.320 0.000 2.382 22 D HA 0.177 4.897 4.640 0.133 0.000 0.245 22 D C -1.262 175.308 176.300 0.450 0.000 1.120 22 D CA 0.495 54.669 54.000 0.290 0.000 0.890 22 D CB 0.664 41.571 40.800 0.179 0.000 1.201 22 D HN 0.380 nan 8.370 nan 0.000 0.433 23 F N 2.331 122.397 119.950 0.194 0.000 2.539 23 F HA 0.322 4.971 4.527 0.204 0.000 0.328 23 F C -1.245 174.600 175.800 0.075 0.000 1.148 23 F CA -0.833 57.235 58.000 0.113 0.000 0.940 23 F CB 1.093 40.086 39.000 -0.012 0.000 1.194 23 F HN 0.014 nan 8.300 nan 0.000 0.438 24 V N 7.693 127.321 119.914 -0.477 0.000 2.383 24 V HA 0.373 4.573 4.120 0.133 0.000 0.275 24 V C -2.086 173.473 176.094 -0.892 0.000 1.036 24 V CA -1.755 60.260 62.300 -0.476 0.000 0.889 24 V CB 0.973 32.663 31.823 -0.221 0.000 0.985 24 V HN 0.595 nan 8.190 nan 0.000 0.459 25 P HA 0.236 nan 4.420 nan 0.000 0.271 25 P C 0.490 177.649 177.300 -0.234 0.000 1.233 25 P CA -0.082 62.724 63.100 -0.490 0.000 0.764 25 P CB 0.707 32.346 31.700 -0.102 0.000 0.825 26 E N 1.630 121.739 120.200 -0.153 0.000 2.208 26 E HA -0.128 4.302 4.350 0.133 0.000 0.193 26 E C 0.542 177.118 176.600 -0.040 0.000 0.988 26 E CA 0.811 57.174 56.400 -0.061 0.000 0.828 26 E CB 0.029 29.724 29.700 -0.009 0.000 0.763 26 E HN 0.329 nan 8.360 nan 0.000 0.478 27 N N 0.279 118.959 118.700 -0.034 0.000 2.776 27 N HA 0.081 4.901 4.740 0.133 0.000 0.245 27 N C -2.226 173.278 175.510 -0.009 0.000 1.121 27 N CA -2.264 50.763 53.050 -0.038 0.000 0.852 27 N CB 1.069 39.511 38.487 -0.075 0.000 1.142 27 N HN -0.187 nan 8.380 nan 0.000 0.514 28 P HA -0.041 nan 4.420 nan 0.000 0.234 28 P C 0.416 177.731 177.300 0.025 0.000 1.167 28 P CA 0.771 63.880 63.100 0.014 0.000 0.763 28 P CB 0.615 32.313 31.700 -0.004 0.000 0.835 29 E N -0.604 119.604 120.200 0.013 0.000 2.150 29 E HA -0.036 4.394 4.350 0.133 0.000 0.193 29 E C 1.789 178.411 176.600 0.037 0.000 0.985 29 E CA 0.965 57.375 56.400 0.017 0.000 0.814 29 E CB -0.102 29.599 29.700 0.001 0.000 0.752 29 E HN 0.268 nan 8.360 nan 0.000 0.466 30 M N -0.013 119.613 119.600 0.043 0.000 2.449 30 M HA 0.179 4.739 4.480 0.133 0.000 0.262 30 M C 0.087 176.492 176.300 0.176 0.000 1.152 30 M CA 0.534 55.891 55.300 0.096 0.000 1.104 30 M CB 0.552 33.163 32.600 0.019 0.000 1.416 30 M HN -0.102 nan 8.290 nan 0.000 0.519 31 E N 0.969 121.255 120.200 0.144 0.000 2.221 31 E HA 0.518 4.948 4.350 0.133 0.000 0.268 31 E C -0.694 176.042 176.600 0.228 0.000 0.933 31 E CA -0.722 55.826 56.400 0.246 0.000 0.809 31 E CB 2.730 32.620 29.700 0.317 0.000 1.190 31 E HN -0.018 nan 8.360 nan 0.000 0.406 32 V N -1.144 118.941 119.914 0.285 0.000 2.769 32 V HA 0.830 5.030 4.120 0.133 0.000 0.312 32 V C -0.046 176.236 176.094 0.313 0.000 1.058 32 V CA -1.155 61.277 62.300 0.221 0.000 0.952 32 V CB 1.430 33.344 31.823 0.152 0.000 1.019 32 V HN 0.762 nan 8.190 nan 0.000 0.445 33 A N 4.089 127.031 122.820 0.203 0.000 2.316 33 A HA 0.831 5.231 4.320 0.133 0.000 0.284 33 A C -0.433 177.283 177.584 0.221 0.000 1.115 33 A CA -0.551 51.605 52.037 0.198 0.000 0.812 33 A CB 0.315 19.359 19.000 0.074 0.000 1.064 33 A HN 0.917 nan 8.150 nan 0.000 0.489 34 L N 1.437 122.824 121.223 0.273 0.000 2.362 34 L HA 0.530 4.950 4.340 0.133 0.000 0.271 34 L C 0.055 177.032 176.870 0.179 0.000 1.002 34 L CA -0.654 54.317 54.840 0.218 0.000 0.818 34 L CB 2.067 44.275 42.059 0.248 0.000 1.298 34 L HN 0.806 nan 8.230 nan 0.000 0.420 35 K N 2.826 123.302 120.400 0.126 0.000 2.159 35 K HA 0.281 4.681 4.320 0.133 0.000 0.266 35 K C -0.328 176.324 176.600 0.087 0.000 0.975 35 K CA -0.788 55.559 56.287 0.101 0.000 0.865 35 K CB 1.566 34.107 32.500 0.068 0.000 1.087 35 K HN 0.459 nan 8.250 nan 0.000 0.446 36 K N 2.452 122.899 120.400 0.079 0.000 2.511 36 K HA -0.124 4.276 4.320 0.133 0.000 0.277 36 K C 0.627 177.231 176.600 0.008 0.000 1.025 36 K CA 1.794 58.099 56.287 0.029 0.000 1.112 36 K CB -0.152 32.352 32.500 0.006 0.000 0.859 36 K HN 0.876 nan 8.250 nan 0.000 0.485 37 G N 3.124 111.917 108.800 -0.011 0.000 2.258 37 G HA2 -0.233 3.807 3.960 0.133 0.000 0.233 37 G HA3 -0.233 3.807 3.960 0.133 0.000 0.233 37 G C -0.399 174.508 174.900 0.012 0.000 1.006 37 G CA 0.084 45.179 45.100 -0.009 0.000 0.620 37 G HN 0.748 nan 8.290 nan 0.000 0.511 38 D N 1.541 121.960 120.400 0.032 0.000 2.533 38 D HA 0.342 5.062 4.640 0.133 0.000 0.236 38 D C 1.283 177.615 176.300 0.053 0.000 1.137 38 D CA 0.448 54.477 54.000 0.048 0.000 0.867 38 D CB 0.417 41.259 40.800 0.069 0.000 1.170 38 D HN 0.499 nan 8.370 nan 0.000 0.474 39 L N 2.853 124.107 121.223 0.053 0.000 2.399 39 L HA 0.523 4.943 4.340 0.133 0.000 0.266 39 L C 0.628 177.561 176.870 0.105 0.000 1.114 39 L CA -0.501 54.383 54.840 0.072 0.000 0.804 39 L CB 0.507 42.594 42.059 0.047 0.000 1.146 39 L HN 0.313 nan 8.230 nan 0.000 0.451 40 M N 1.246 120.936 119.600 0.151 0.000 2.644 40 M HA 0.808 5.368 4.480 0.133 0.000 0.273 40 M C -1.988 174.462 176.300 0.249 0.000 1.253 40 M CA -0.751 54.652 55.300 0.170 0.000 0.852 40 M CB 2.330 35.003 32.600 0.123 0.000 1.708 40 M HN 0.535 nan 8.290 nan 0.000 0.471 41 A N 2.144 125.063 122.820 0.165 0.000 2.317 41 A HA 0.769 5.170 4.320 0.133 0.000 0.327 41 A C -0.613 176.923 177.584 -0.081 0.000 1.178 41 A CA -0.833 51.180 52.037 -0.040 0.000 0.817 41 A CB 0.621 19.547 19.000 -0.123 0.000 1.189 41 A HN 0.819 nan 8.150 nan 0.000 0.489 42 I N 3.342 123.821 120.570 -0.151 0.000 2.337 42 I HA 0.070 4.320 4.170 0.133 0.000 0.291 42 I C 0.310 176.331 176.117 -0.160 0.000 1.046 42 I CA -0.317 60.928 61.300 -0.093 0.000 1.324 42 I CB 0.915 38.874 38.000 -0.068 0.000 1.409 42 I HN 0.587 nan 8.210 nan 0.000 0.494 43 L N 4.272 125.420 121.223 -0.125 0.000 2.221 43 L HA 0.188 4.608 4.340 0.133 0.000 0.202 43 L C 0.865 177.649 176.870 -0.144 0.000 1.074 43 L CA 1.142 55.902 54.840 -0.133 0.000 0.795 43 L CB -0.186 41.804 42.059 -0.115 0.000 0.960 43 L HN 0.636 nan 8.230 nan 0.000 0.458 44 S N -1.982 113.625 115.700 -0.154 0.000 2.550 44 S HA 0.410 4.960 4.470 0.133 0.000 0.270 44 S C 0.103 174.514 174.600 -0.315 0.000 1.145 44 S CA -0.585 57.504 58.200 -0.186 0.000 0.852 44 S CB 1.295 64.440 63.200 -0.093 0.000 1.119 44 S HN 0.103 nan 8.310 nan 0.000 0.465 45 K N 0.825 120.926 120.400 -0.498 0.000 2.355 45 K HA 0.287 4.687 4.320 0.133 0.000 0.198 45 K C -0.039 176.342 176.600 -0.365 0.000 1.039 45 K CA -0.085 55.612 56.287 -0.983 0.000 1.075 45 K CB 0.366 32.125 32.500 -1.235 0.000 0.870 45 K HN 0.284 nan 8.250 nan 0.000 0.540 46 K N 1.489 121.810 120.400 -0.132 0.000 2.211 46 K HA 0.120 4.520 4.320 0.133 0.000 0.237 46 K C -0.317 176.347 176.600 0.106 0.000 1.002 46 K CA -0.632 55.656 56.287 0.002 0.000 0.885 46 K CB 1.017 33.502 32.500 -0.025 0.000 1.136 46 K HN 0.021 nan 8.250 nan 0.000 0.448 47 D N -0.044 120.411 120.400 0.093 0.000 2.393 47 D HA 0.087 4.807 4.640 0.133 0.000 0.246 47 D C -1.786 174.562 176.300 0.080 0.000 1.275 47 D CA -1.389 52.661 54.000 0.083 0.000 0.979 47 D CB -0.144 40.662 40.800 0.009 0.000 1.101 47 D HN 0.057 nan 8.370 nan 0.000 0.505 48 P HA 0.002 nan 4.420 nan 0.000 0.225 48 P C 0.544 177.863 177.300 0.033 0.000 1.148 48 P CA 0.665 63.807 63.100 0.070 0.000 0.779 48 P CB 0.129 31.868 31.700 0.065 0.000 0.780 49 L N -1.976 119.258 121.223 0.019 0.000 2.818 49 L HA 0.427 4.847 4.340 0.133 0.000 0.243 49 L C 1.506 178.379 176.870 0.005 0.000 1.185 49 L CA 0.394 55.239 54.840 0.008 0.000 0.988 49 L CB -1.106 40.954 42.059 0.001 0.000 1.292 49 L HN 0.084 nan 8.230 nan 0.000 0.519 50 G N -0.152 108.653 108.800 0.009 0.000 2.159 50 G HA2 -0.300 3.740 3.960 0.133 0.000 0.256 50 G HA3 -0.300 3.740 3.960 0.133 0.000 0.256 50 G C 0.654 175.553 174.900 -0.002 0.000 0.977 50 G CA 0.004 45.103 45.100 -0.001 0.000 0.652 50 G HN 0.389 nan 8.290 nan 0.000 0.531 51 R N 0.679 121.183 120.500 0.006 0.000 2.500 51 R HA 0.451 4.871 4.340 0.133 0.000 0.277 51 R C -0.237 176.073 176.300 0.017 0.000 1.026 51 R CA -0.853 55.251 56.100 0.007 0.000 1.058 51 R CB 0.639 30.944 30.300 0.007 0.000 1.078 51 R HN 0.165 nan 8.270 nan 0.000 0.509 52 D N 0.633 121.043 120.400 0.016 0.000 2.515 52 D HA 0.010 4.730 4.640 0.133 0.000 0.232 52 D C -0.129 176.204 176.300 0.055 0.000 1.157 52 D CA 0.891 54.908 54.000 0.029 0.000 0.871 52 D CB 0.750 41.559 40.800 0.016 0.000 1.200 52 D HN 0.295 nan 8.370 nan 0.000 0.466 53 S N -0.128 115.632 115.700 0.101 0.000 2.543 53 S HA 0.168 4.718 4.470 0.133 0.000 0.274 53 S C -0.616 174.070 174.600 0.144 0.000 1.149 53 S CA -0.773 57.516 58.200 0.149 0.000 0.866 53 S CB 1.298 64.629 63.200 0.217 0.000 1.111 53 S HN 0.182 nan 8.310 nan 0.000 0.457 54 D N 1.563 121.969 120.400 0.010 0.000 2.340 54 D HA 0.184 4.904 4.640 0.133 0.000 0.220 54 D C -0.762 175.411 176.300 -0.213 0.000 1.039 54 D CA 0.587 54.392 54.000 -0.325 0.000 0.866 54 D CB 0.193 40.814 40.800 -0.299 0.000 0.913 54 D HN 0.468 nan 8.370 nan 0.000 0.523 55 W N 0.513 121.873 121.300 0.101 0.000 2.361 55 W HA 0.320 5.031 4.660 0.084 0.000 0.314 55 W C -0.524 176.331 176.519 0.560 0.000 1.041 55 W CA -0.989 56.471 57.345 0.193 0.000 1.241 55 W CB 0.766 30.276 29.460 0.083 0.000 1.279 55 W HN -0.218 nan 8.180 nan 0.000 0.436 56 W N 3.593 125.117 121.300 0.374 0.000 2.469 56 W HA 0.415 5.084 4.660 0.015 0.000 0.320 56 W C 0.176 176.799 176.519 0.174 0.000 1.086 56 W CA -2.280 55.221 57.345 0.261 0.000 1.211 56 W CB 0.911 30.447 29.460 0.126 0.000 1.298 56 W HN 0.114 nan 8.180 nan 0.000 0.525 57 K N 2.796 123.285 120.400 0.149 0.000 2.276 57 K HA 0.478 4.878 4.320 0.133 0.000 0.283 57 K C -0.424 176.113 176.600 -0.104 0.000 1.044 57 K CA -0.179 55.919 56.287 -0.315 0.000 0.944 57 K CB 0.718 32.884 32.500 -0.557 0.000 1.012 57 K HN 0.402 nan 8.250 nan 0.000 0.472 58 V N 0.698 120.554 119.914 -0.097 0.000 3.206 58 V HA 0.626 4.826 4.120 0.133 0.000 0.305 58 V C -1.494 174.585 176.094 -0.025 0.000 1.257 58 V CA -1.255 61.032 62.300 -0.021 0.000 1.057 58 V CB 1.838 33.696 31.823 0.058 0.000 1.075 58 V HN 0.888 nan 8.190 nan 0.000 0.443 59 R N 1.196 121.699 120.500 0.005 0.000 2.480 59 R HA 0.686 5.106 4.340 0.133 0.000 0.306 59 R C 0.112 176.446 176.300 0.058 0.000 0.958 59 R CA 0.292 56.405 56.100 0.022 0.000 0.861 59 R CB 1.858 32.166 30.300 0.015 0.000 1.171 59 R HN 1.193 nan 8.270 nan 0.000 0.445 60 T N 0.118 114.707 114.554 0.059 0.000 2.771 60 T HA 0.118 4.548 4.350 0.133 0.000 0.290 60 T C 1.229 175.971 174.700 0.070 0.000 1.005 60 T CA -0.445 61.698 62.100 0.072 0.000 0.944 60 T CB 0.853 69.764 68.868 0.072 0.000 1.147 60 T HN 0.737 nan 8.240 nan 0.000 0.534 61 K N 0.550 120.990 120.400 0.067 0.000 2.280 61 K HA -0.142 4.258 4.320 0.133 0.000 0.202 61 K C 0.518 177.144 176.600 0.044 0.000 1.047 61 K CA 1.612 57.932 56.287 0.054 0.000 0.942 61 K CB -0.632 31.896 32.500 0.047 0.000 0.739 61 K HN 0.693 nan 8.250 nan 0.000 0.457 62 N N -0.410 118.316 118.700 0.043 0.000 2.401 62 N HA 0.223 5.043 4.740 0.133 0.000 0.264 62 N C 0.383 175.914 175.510 0.034 0.000 1.238 62 N CA -0.026 53.045 53.050 0.035 0.000 0.889 62 N CB 1.234 39.739 38.487 0.030 0.000 1.196 62 N HN 0.321 nan 8.380 nan 0.000 0.511 63 G N -0.034 108.788 108.800 0.038 0.000 2.157 63 G HA2 -0.309 3.731 3.960 0.133 0.000 0.248 63 G HA3 -0.309 3.731 3.960 0.133 0.000 0.248 63 G C -0.592 174.324 174.900 0.027 0.000 0.979 63 G CA -0.388 44.731 45.100 0.032 0.000 0.650 63 G HN 0.527 nan 8.290 nan 0.000 0.529 64 N N 0.210 118.929 118.700 0.032 0.000 2.513 64 N HA 0.456 5.276 4.740 0.133 0.000 0.268 64 N C 0.265 175.788 175.510 0.022 0.000 1.180 64 N CA -0.061 53.007 53.050 0.029 0.000 0.948 64 N CB 0.809 39.320 38.487 0.040 0.000 1.083 64 N HN 0.274 nan 8.380 nan 0.000 0.455 65 I N 1.250 121.824 120.570 0.006 0.000 2.392 65 I HA 0.538 4.788 4.170 0.133 0.000 0.295 65 I C 0.869 176.968 176.117 -0.029 0.000 0.985 65 I CA -0.412 60.874 61.300 -0.024 0.000 1.221 65 I CB 1.513 39.486 38.000 -0.044 0.000 1.366 65 I HN 0.604 nan 8.210 nan 0.000 0.467 66 G N 4.402 113.158 108.800 -0.075 0.000 2.441 66 G HA2 0.418 4.458 3.960 0.133 0.000 0.294 66 G HA3 0.418 4.458 3.960 0.133 0.000 0.294 66 G C -2.088 172.743 174.900 -0.114 0.000 1.393 66 G CA -0.599 44.473 45.100 -0.047 0.000 0.796 66 G HN 0.321 nan 8.290 nan 0.000 0.494 67 Y N -0.475 119.914 120.300 0.149 0.000 2.352 67 Y HA 0.679 5.311 4.550 0.137 0.000 0.326 67 Y C 0.810 176.906 175.900 0.326 0.000 1.166 67 Y CA -0.264 57.979 58.100 0.238 0.000 1.182 67 Y CB 1.754 40.339 38.460 0.208 0.000 1.216 67 Y HN 0.669 nan 8.280 nan 0.000 0.474 68 I N -0.285 120.556 120.570 0.452 0.000 3.074 68 I HA 0.692 4.942 4.170 0.133 0.000 0.310 68 I C -3.143 172.836 176.117 -0.229 0.000 1.153 68 I CA -3.301 58.024 61.300 0.042 0.000 0.993 68 I CB 1.924 39.862 38.000 -0.103 0.000 1.237 68 I HN 0.174 nan 8.210 nan 0.000 0.443 69 P HA 0.174 nan 4.420 nan 0.000 0.281 69 P C -0.022 176.903 177.300 -0.624 0.000 1.252 69 P CA -0.084 62.349 63.100 -1.113 0.000 0.778 69 P CB 0.137 31.045 31.700 -1.319 0.000 0.895 70 Y N 3.367 123.173 120.300 -0.822 0.000 2.256 70 Y HA -0.219 4.395 4.550 0.106 0.000 0.288 70 Y C 1.392 176.942 175.900 -0.584 0.000 1.155 70 Y CA 1.285 58.775 58.100 -1.017 0.000 1.203 70 Y CB -1.013 36.538 38.460 -1.514 0.000 0.980 70 Y HN 0.230 nan 8.280 nan 0.000 0.530 71 N N -1.095 116.871 118.700 -1.224 0.000 2.370 71 N HA -0.119 4.701 4.740 0.133 0.000 0.198 71 N C -0.053 175.297 175.510 -0.267 0.000 1.156 71 N CA 0.244 52.753 53.050 -0.902 0.000 0.839 71 N CB -0.779 37.117 38.487 -0.984 0.000 0.989 71 N HN 0.509 nan 8.380 nan 0.000 0.468 72 Y N 0.875 120.967 120.300 -0.347 0.000 2.507 72 Y HA 0.422 5.055 4.550 0.138 0.000 0.254 72 Y C 0.778 176.662 175.900 -0.026 0.000 1.171 72 Y CA -0.895 57.190 58.100 -0.025 0.000 1.238 72 Y CB 0.236 38.637 38.460 -0.097 0.000 1.148 72 Y HN 0.130 nan 8.280 nan 0.000 0.525 73 I N -2.114 118.446 120.570 -0.016 0.000 3.145 73 I HA 0.655 4.905 4.170 0.133 0.000 0.313 73 I C -0.885 175.205 176.117 -0.046 0.000 1.122 73 I CA -1.249 60.037 61.300 -0.024 0.000 0.987 73 I CB 2.689 40.688 38.000 -0.001 0.000 1.236 73 I HN -0.028 nan 8.210 nan 0.000 0.453 74 E N 3.279 123.473 120.200 -0.010 0.000 2.317 74 E HA 0.601 5.031 4.350 0.133 0.000 0.270 74 E C -1.543 175.094 176.600 0.061 0.000 0.885 74 E CA -0.934 55.471 56.400 0.008 0.000 0.760 74 E CB 2.718 32.407 29.700 -0.019 0.000 1.227 74 E HN 0.651 nan 8.360 nan 0.000 0.434 75 I N 4.133 124.757 120.570 0.089 0.000 2.297 75 I HA 0.230 4.480 4.170 0.133 0.000 0.291 75 I C 0.572 176.746 176.117 0.096 0.000 1.033 75 I CA -0.672 60.701 61.300 0.121 0.000 1.253 75 I CB 0.240 38.331 38.000 0.152 0.000 1.396 75 I HN 0.462 nan 8.210 nan 0.000 0.476 76 I N 0.000 120.633 120.570 0.104 0.000 2.984 76 I HA 0.000 4.250 4.170 0.133 0.000 0.288 76 I CA 0.000 61.353 61.300 0.088 0.000 1.566 76 I CB 0.000 38.046 38.000 0.077 0.000 1.214 76 I HN 0.000 nan 8.210 nan 0.000 0.494