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 1syr_1_E DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.122 176.094 0.046 0.000 1.182 10 V CA 0.000 62.312 62.300 0.020 0.000 1.235 10 V CB 0.000 31.864 31.823 0.068 0.000 1.184 11 K N 4.869 125.303 120.400 0.057 0.000 2.382 11 K HA 0.527 4.847 4.320 0.000 0.000 0.275 11 K C -0.482 176.165 176.600 0.078 0.000 1.009 11 K CA 0.354 56.673 56.287 0.054 0.000 0.970 11 K CB 0.945 33.470 32.500 0.042 0.000 0.934 11 K HN 0.774 nan 8.250 nan 0.000 0.479 12 I N 4.775 125.391 120.570 0.076 0.000 2.448 12 I HA 0.258 4.428 4.170 0.000 0.000 0.281 12 I C -1.364 174.817 176.117 0.106 0.000 1.027 12 I CA -0.925 60.443 61.300 0.113 0.000 1.111 12 I CB 1.175 39.239 38.000 0.107 0.000 1.236 12 I HN 0.264 nan 8.210 nan 0.000 0.452 13 V N 6.460 126.441 119.914 0.112 0.000 2.461 13 V HA 0.202 4.322 4.120 0.000 0.000 0.275 13 V C 1.250 177.394 176.094 0.084 0.000 1.047 13 V CA 0.194 62.552 62.300 0.097 0.000 0.955 13 V CB 1.279 33.179 31.823 0.129 0.000 0.988 13 V HN 0.854 nan 8.190 nan 0.000 0.471 14 T N -0.414 114.180 114.554 0.066 0.000 3.054 14 T HA 0.257 4.607 4.350 0.000 0.000 0.255 14 T C 0.410 175.132 174.700 0.037 0.000 1.035 14 T CA 0.315 62.443 62.100 0.047 0.000 0.941 14 T CB 0.042 68.935 68.868 0.042 0.000 1.026 14 T HN 0.763 nan 8.240 nan 0.000 0.533 15 S N -0.358 115.373 115.700 0.052 0.000 2.565 15 S HA 0.426 4.896 4.470 0.000 0.000 0.269 15 S C 0.502 175.148 174.600 0.076 0.000 1.153 15 S CA -0.668 57.560 58.200 0.046 0.000 0.835 15 S CB 2.044 65.269 63.200 0.040 0.000 1.122 15 S HN 0.050 nan 8.310 nan 0.000 0.462 16 Q N 1.790 121.621 119.800 0.053 0.000 2.061 16 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 16 Q C 2.144 178.224 176.000 0.132 0.000 0.984 16 Q CA 2.789 58.638 55.803 0.078 0.000 0.846 16 Q CB -0.951 27.809 28.738 0.036 0.000 0.902 16 Q HN 0.994 nan 8.270 nan 0.000 0.421 17 A N 0.729 123.598 122.820 0.081 0.000 1.859 17 A HA -0.316 4.004 4.320 0.000 0.000 0.217 17 A C 2.112 179.735 177.584 0.066 0.000 1.198 17 A CA 1.947 54.023 52.037 0.065 0.000 0.629 17 A CB -1.098 17.926 19.000 0.040 0.000 0.830 17 A HN 0.670 nan 8.150 nan 0.000 0.446 18 E N -1.524 118.717 120.200 0.069 0.000 2.085 18 E HA -0.220 4.130 4.350 0.000 0.000 0.194 18 E C 1.826 178.457 176.600 0.051 0.000 0.994 18 E CA 1.416 57.846 56.400 0.050 0.000 0.801 18 E CB -0.251 29.482 29.700 0.054 0.000 0.743 18 E HN 0.621 nan 8.360 nan 0.000 0.453 19 F N 2.169 122.094 119.950 -0.042 0.000 2.069 19 F HA -0.253 4.274 4.527 0.000 0.000 0.298 19 F C 1.861 177.606 175.800 -0.092 0.000 1.113 19 F CA 2.075 60.032 58.000 -0.072 0.000 1.214 19 F CB -0.169 38.800 39.000 -0.051 0.000 0.978 19 F HN 0.015 nan 8.300 nan 0.000 0.474 20 D N -0.246 120.203 120.400 0.081 0.000 2.117 20 D HA -0.151 4.489 4.640 0.000 0.000 0.197 20 D C 2.471 178.706 176.300 -0.109 0.000 0.987 20 D CA 1.588 55.578 54.000 -0.016 0.000 0.829 20 D CB -0.530 40.313 40.800 0.071 0.000 0.961 20 D HN 0.288 nan 8.370 nan 0.000 0.460 21 S N 0.579 116.234 115.700 -0.075 0.000 2.348 21 S HA -0.088 4.382 4.470 0.000 0.000 0.221 21 S C 2.252 176.779 174.600 -0.122 0.000 1.033 21 S CA 0.508 58.664 58.200 -0.073 0.000 1.010 21 S CB -0.216 62.960 63.200 -0.039 0.000 0.891 21 S HN 0.242 nan 8.310 nan 0.000 0.442 22 I N 0.956 121.426 120.570 -0.167 0.000 2.127 22 I HA -0.216 3.954 4.170 0.000 0.000 0.241 22 I C 2.106 178.069 176.117 -0.256 0.000 1.075 22 I CA 1.257 62.440 61.300 -0.194 0.000 1.334 22 I CB -0.402 37.473 38.000 -0.208 0.000 1.040 22 I HN 0.200 nan 8.210 nan 0.000 0.405 23 I N 0.320 120.636 120.570 -0.424 0.000 2.335 23 I HA -0.298 3.873 4.170 0.000 0.000 0.251 23 I C 2.457 178.443 176.117 -0.218 0.000 1.129 23 I CA 1.552 62.582 61.300 -0.450 0.000 1.402 23 I CB -0.232 37.305 38.000 -0.773 0.000 1.069 23 I HN 0.124 nan 8.210 nan 0.000 0.424 24 S N -0.769 114.835 115.700 -0.161 0.000 2.441 24 S HA -0.022 4.448 4.470 0.000 0.000 0.224 24 S C 1.692 176.257 174.600 -0.059 0.000 1.043 24 S CA 0.381 58.532 58.200 -0.081 0.000 0.948 24 S CB -0.076 63.090 63.200 -0.057 0.000 0.810 24 S HN 0.472 nan 8.310 nan 0.000 0.504 25 Q N 1.116 120.875 119.800 -0.067 0.000 2.482 25 Q HA 0.178 4.518 4.340 0.000 0.000 0.209 25 Q C -0.392 175.584 176.000 -0.040 0.000 0.961 25 Q CA 0.489 56.265 55.803 -0.045 0.000 0.945 25 Q CB -0.015 28.697 28.738 -0.043 0.000 1.012 25 Q HN 0.427 nan 8.270 nan 0.000 0.515 26 N N 0.534 119.203 118.700 -0.052 0.000 2.371 26 N HA 0.042 4.782 4.740 0.000 0.000 0.291 26 N C 0.159 175.652 175.510 -0.027 0.000 1.053 26 N CA -0.007 53.020 53.050 -0.038 0.000 0.870 26 N CB 1.685 40.142 38.487 -0.050 0.000 1.503 26 N HN 0.168 nan 8.380 nan 0.000 0.485 27 E N 1.704 121.900 120.200 -0.006 0.000 2.110 27 E HA -0.035 4.315 4.350 0.000 0.000 0.193 27 E C 0.110 176.717 176.600 0.011 0.000 0.988 27 E CA 0.954 57.359 56.400 0.008 0.000 0.804 27 E CB 0.557 30.268 29.700 0.019 0.000 0.745 27 E HN 0.368 nan 8.360 nan 0.000 0.458 28 L N 2.019 123.247 121.223 0.009 0.000 2.345 28 L HA 0.400 4.740 4.340 0.000 0.000 0.274 28 L C -1.406 175.454 176.870 -0.016 0.000 0.999 28 L CA -0.936 53.905 54.840 0.002 0.000 0.849 28 L CB 2.027 44.106 42.059 0.033 0.000 1.220 28 L HN 0.004 nan 8.230 nan 0.000 0.422 29 V N 4.887 124.785 119.914 -0.026 0.000 2.531 29 V HA 0.450 4.570 4.120 0.000 0.000 0.301 29 V C -0.178 175.908 176.094 -0.013 0.000 1.034 29 V CA -0.582 61.691 62.300 -0.045 0.000 0.865 29 V CB 2.607 34.355 31.823 -0.126 0.000 0.995 29 V HN 0.566 nan 8.190 nan 0.000 0.424 30 I N 4.731 125.230 120.570 -0.118 0.000 2.392 30 I HA 0.720 4.891 4.170 0.000 0.000 0.295 30 I C -0.704 175.437 176.117 0.040 0.000 0.985 30 I CA -0.547 60.703 61.300 -0.084 0.000 1.221 30 I CB 1.681 39.466 38.000 -0.358 0.000 1.366 30 I HN 0.537 nan 8.210 nan 0.000 0.467 31 V N 7.084 127.088 119.914 0.149 0.000 2.531 31 V HA 0.467 4.587 4.120 0.000 0.000 0.301 31 V C -1.237 174.806 176.094 -0.085 0.000 1.034 31 V CA -0.448 61.865 62.300 0.022 0.000 0.865 31 V CB 1.850 33.615 31.823 -0.096 0.000 0.995 31 V HN 0.805 nan 8.190 nan 0.000 0.424 32 D N 6.102 126.366 120.400 -0.228 0.000 2.359 32 D HA 0.314 4.955 4.640 0.000 0.000 0.230 32 D C -0.775 175.274 176.300 -0.418 0.000 1.118 32 D CA -0.198 53.460 54.000 -0.570 0.000 0.844 32 D CB 0.516 40.776 40.800 -0.899 0.000 1.059 32 D HN 0.371 nan 8.370 nan 0.000 0.493 33 F N 5.260 125.035 119.950 -0.291 0.000 2.404 33 F HA 0.285 4.812 4.527 0.000 0.000 0.359 33 F C 0.227 175.902 175.800 -0.208 0.000 1.134 33 F CA -0.723 57.170 58.000 -0.178 0.000 1.160 33 F CB 0.063 38.959 39.000 -0.172 0.000 1.186 33 F HN 0.227 nan 8.300 nan 0.000 0.526 34 F N 1.493 121.329 119.950 -0.190 0.000 2.654 34 F HA 0.985 5.512 4.527 0.000 0.000 0.334 34 F C -1.063 174.543 175.800 -0.324 0.000 1.078 34 F CA -1.857 55.977 58.000 -0.277 0.000 0.986 34 F CB 1.378 40.226 39.000 -0.255 0.000 1.362 34 F HN 0.398 nan 8.300 nan 0.000 0.498 35 A N 0.862 123.353 122.820 -0.548 0.000 2.540 35 A HA 0.496 4.816 4.320 0.000 0.000 0.297 35 A C 0.023 177.289 177.584 -0.531 0.000 1.056 35 A CA -0.621 50.900 52.037 -0.861 0.000 0.700 35 A CB 1.221 19.225 19.000 -1.660 0.000 1.280 35 A HN 0.751 nan 8.150 nan 0.000 0.398 36 E N 1.419 121.453 120.200 -0.277 0.000 2.333 36 E HA -0.119 4.231 4.350 0.000 0.000 0.198 36 E C 1.129 177.724 176.600 -0.009 0.000 1.007 36 E CA 1.418 57.799 56.400 -0.032 0.000 0.845 36 E CB -0.002 29.739 29.700 0.068 0.000 0.766 36 E HN 0.892 nan 8.360 nan 0.000 0.507 37 W N -0.135 121.184 121.300 0.031 0.000 3.256 37 W HA 0.225 4.885 4.660 0.000 0.000 0.269 37 W C 0.414 176.949 176.519 0.027 0.000 1.310 37 W CA -0.613 56.744 57.345 0.020 0.000 1.673 37 W CB -0.723 28.737 29.460 -0.000 0.000 1.115 37 W HN -0.063 nan 8.180 nan 0.000 0.686 38 C N 2.736 121.912 119.300 -0.207 0.000 2.271 38 C HA 0.671 5.131 4.460 0.000 0.000 0.323 38 C C 1.938 176.902 174.990 -0.042 0.000 1.245 38 C CA 0.300 59.229 59.018 -0.149 0.000 1.548 38 C CB 0.345 27.787 27.740 -0.497 0.000 2.214 38 C HN 0.420 nan 8.230 nan 0.000 0.477 39 G N 5.940 114.762 108.800 0.037 0.000 2.421 39 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 39 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 39 G C -0.665 174.252 174.900 0.028 0.000 1.171 39 G CA 1.099 46.222 45.100 0.039 0.000 0.775 39 G HN 0.645 nan 8.290 nan 0.000 0.543 40 P HA -0.049 nan 4.420 nan 0.000 0.216 40 P C 1.886 179.208 177.300 0.038 0.000 1.150 40 P CA 1.064 64.186 63.100 0.037 0.000 0.837 40 P CB -0.172 31.553 31.700 0.042 0.000 0.786 41 C N -0.274 119.027 119.300 0.003 0.000 2.413 41 C HA -0.140 4.320 4.460 0.000 0.000 0.276 41 C C 2.468 177.465 174.990 0.012 0.000 1.236 41 C CA 0.963 59.980 59.018 -0.002 0.000 1.735 41 C CB -1.549 26.168 27.740 -0.037 0.000 2.031 41 C HN 0.273 nan 8.230 nan 0.000 0.474 42 K N 0.222 120.627 120.400 0.010 0.000 2.148 42 K HA -0.096 4.224 4.320 0.000 0.000 0.204 42 K C 2.385 179.003 176.600 0.029 0.000 1.050 42 K CA 0.965 57.258 56.287 0.010 0.000 0.942 42 K CB -0.205 32.306 32.500 0.018 0.000 0.724 42 K HN 0.420 nan 8.250 nan 0.000 0.446 43 R N 0.588 121.113 120.500 0.042 0.000 2.083 43 R HA -0.083 4.257 4.340 0.000 0.000 0.237 43 R C 2.214 178.562 176.300 0.080 0.000 1.137 43 R CA 1.454 57.585 56.100 0.052 0.000 0.951 43 R CB -0.205 30.121 30.300 0.044 0.000 0.851 43 R HN 0.189 nan 8.270 nan 0.000 0.434 44 I N 0.308 120.943 120.570 0.108 0.000 3.428 44 I HA -0.034 4.136 4.170 0.000 0.000 0.286 44 I C 1.874 178.136 176.117 0.243 0.000 1.287 44 I CA 0.359 61.767 61.300 0.181 0.000 1.396 44 I CB 0.128 38.263 38.000 0.226 0.000 1.062 44 I HN 0.140 nan 8.210 nan 0.000 0.471 45 A N 2.079 124.987 122.820 0.147 0.000 1.873 45 A HA -0.146 4.174 4.320 0.000 0.000 0.218 45 A C -0.034 177.655 177.584 0.174 0.000 1.193 45 A CA 2.046 54.156 52.037 0.121 0.000 0.629 45 A CB -2.140 16.860 19.000 -0.001 0.000 0.826 45 A HN 0.360 nan 8.150 nan 0.000 0.447 46 P HA -0.134 nan 4.420 nan 0.000 0.218 46 P C 1.403 178.805 177.300 0.171 0.000 1.148 46 P CA 1.011 64.184 63.100 0.123 0.000 0.822 46 P CB -0.130 31.633 31.700 0.104 0.000 0.784 47 F N -1.271 118.738 119.950 0.098 0.000 2.146 47 F HA -0.174 4.354 4.527 0.000 0.000 0.298 47 F C 2.333 178.224 175.800 0.151 0.000 1.096 47 F CA 1.136 59.196 58.000 0.100 0.000 1.275 47 F CB -0.908 38.145 39.000 0.089 0.000 1.008 47 F HN -0.186 nan 8.300 nan 0.000 0.480 48 Y N 1.216 121.597 120.300 0.137 0.000 2.128 48 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 48 Y C 2.554 178.463 175.900 0.015 0.000 1.154 48 Y CA 2.320 60.498 58.100 0.130 0.000 1.149 48 Y CB -0.768 37.862 38.460 0.283 0.000 0.976 48 Y HN 0.247 nan 8.280 nan 0.000 0.505 49 E N -0.356 119.884 120.200 0.067 0.000 2.085 49 E HA -0.276 4.074 4.350 0.000 0.000 0.194 49 E C 2.047 178.506 176.600 -0.235 0.000 0.994 49 E CA 1.611 57.957 56.400 -0.090 0.000 0.801 49 E CB -0.085 29.604 29.700 -0.019 0.000 0.743 49 E HN 0.382 nan 8.360 nan 0.000 0.453 50 E N -0.452 119.621 120.200 -0.213 0.000 2.072 50 E HA -0.117 4.234 4.350 0.000 0.000 0.191 50 E C 1.935 178.325 176.600 -0.350 0.000 0.985 50 E CA 0.921 57.174 56.400 -0.245 0.000 0.801 50 E CB -0.330 29.259 29.700 -0.185 0.000 0.750 50 E HN 0.308 nan 8.360 nan 0.000 0.452 51 C N 0.076 119.096 119.300 -0.467 0.000 2.429 51 C HA -0.130 4.330 4.460 0.000 0.000 0.277 51 C C 2.926 177.497 174.990 -0.697 0.000 1.262 51 C CA 1.342 60.138 59.018 -0.370 0.000 1.733 51 C CB -1.259 26.312 27.740 -0.281 0.000 2.010 51 C HN 0.616 nan 8.230 nan 0.000 0.483 52 S N 0.858 115.723 115.700 -1.392 0.000 2.402 52 S HA -0.257 4.213 4.470 0.000 0.000 0.233 52 S C 1.633 175.785 174.600 -0.748 0.000 1.030 52 S CA 1.914 59.055 58.200 -1.766 0.000 1.003 52 S CB -0.398 62.056 63.200 -1.243 0.000 0.813 52 S HN 0.692 nan 8.310 nan 0.000 0.477 53 K N 0.534 120.644 120.400 -0.482 0.000 2.167 53 K HA 0.024 4.344 4.320 0.000 0.000 0.203 53 K C 2.447 178.891 176.600 -0.260 0.000 1.052 53 K CA 1.619 57.727 56.287 -0.297 0.000 0.956 53 K CB -0.194 32.172 32.500 -0.224 0.000 0.735 53 K HN 0.765 nan 8.250 nan 0.000 0.451 54 T N -2.603 111.776 114.554 -0.292 0.000 3.042 54 T HA 0.016 4.366 4.350 0.000 0.000 0.245 54 T C 0.661 175.124 174.700 -0.394 0.000 1.029 54 T CA 0.066 61.960 62.100 -0.342 0.000 1.120 54 T CB -0.228 68.379 68.868 -0.434 0.000 0.917 54 T HN -0.027 nan 8.240 nan 0.000 0.467 55 Y N 2.951 123.161 120.300 -0.150 0.000 2.623 55 Y HA 0.393 4.943 4.550 0.000 0.000 0.341 55 Y C 2.013 177.918 175.900 0.007 0.000 1.292 55 Y CA -0.599 57.489 58.100 -0.019 0.000 1.840 55 Y CB -0.117 38.405 38.460 0.104 0.000 1.865 55 Y HN 0.165 nan 8.280 nan 0.000 0.440 56 T N -0.340 114.232 114.554 0.030 0.000 2.995 56 T HA -0.120 4.230 4.350 0.000 0.000 0.269 56 T C 1.798 176.538 174.700 0.067 0.000 1.091 56 T CA 1.171 63.279 62.100 0.012 0.000 1.128 56 T CB 0.032 68.874 68.868 -0.043 0.000 0.891 56 T HN 0.486 nan 8.240 nan 0.000 0.492 57 K N 0.181 120.641 120.400 0.099 0.000 2.442 57 K HA 0.104 4.424 4.320 0.000 0.000 0.199 57 K C 0.767 177.438 176.600 0.117 0.000 1.044 57 K CA 0.594 56.941 56.287 0.099 0.000 0.941 57 K CB -0.039 32.528 32.500 0.111 0.000 0.759 57 K HN 0.436 nan 8.250 nan 0.000 0.472 58 M N 0.992 120.697 119.600 0.175 0.000 2.327 58 M HA 0.178 4.659 4.480 0.000 0.000 0.298 58 M C -1.124 175.327 176.300 0.252 0.000 1.065 58 M CA -1.017 54.388 55.300 0.176 0.000 0.916 58 M CB 1.716 34.420 32.600 0.173 0.000 1.630 58 M HN -0.165 nan 8.290 nan 0.000 0.442 59 V N 1.938 121.940 119.914 0.147 0.000 2.488 59 V HA 0.450 4.570 4.120 0.000 0.000 0.277 59 V C -0.946 175.271 176.094 0.205 0.000 1.046 59 V CA -0.220 62.179 62.300 0.166 0.000 0.986 59 V CB 0.092 31.949 31.823 0.056 0.000 0.989 59 V HN 0.661 nan 8.190 nan 0.000 0.475 60 F N 6.072 125.986 119.950 -0.060 0.000 2.408 60 F HA 0.779 5.306 4.527 0.000 0.000 0.344 60 F C 0.350 176.164 175.800 0.024 0.000 1.112 60 F CA -1.054 56.911 58.000 -0.058 0.000 1.096 60 F CB 1.388 40.233 39.000 -0.258 0.000 1.129 60 F HN 0.720 nan 8.300 nan 0.000 0.486 61 I N -0.110 120.595 120.570 0.224 0.000 3.042 61 I HA 0.732 4.902 4.170 0.000 0.000 0.310 61 I C -1.527 174.712 176.117 0.204 0.000 1.117 61 I CA -1.204 60.198 61.300 0.170 0.000 1.003 61 I CB 2.703 40.728 38.000 0.042 0.000 1.228 61 I HN 0.366 nan 8.210 nan 0.000 0.443 62 K N 2.595 123.081 120.400 0.143 0.000 2.316 62 K HA 0.769 5.089 4.320 0.000 0.000 0.251 62 K C -1.526 175.170 176.600 0.159 0.000 0.934 62 K CA -0.895 55.463 56.287 0.119 0.000 0.802 62 K CB 2.911 35.447 32.500 0.060 0.000 1.171 62 K HN 0.421 nan 8.250 nan 0.000 0.426 63 V N 2.014 121.957 119.914 0.048 0.000 2.444 63 V HA 0.130 4.251 4.120 0.000 0.000 0.294 63 V C -0.756 175.202 176.094 -0.226 0.000 1.022 63 V CA -0.808 61.461 62.300 -0.051 0.000 0.850 63 V CB 1.648 33.329 31.823 -0.237 0.000 0.992 63 V HN 0.789 nan 8.190 nan 0.000 0.426 64 D N 3.939 124.071 120.400 -0.447 0.000 2.325 64 D HA 0.082 4.723 4.640 0.000 0.000 0.251 64 D C 1.248 177.316 176.300 -0.386 0.000 1.196 64 D CA -0.154 53.291 54.000 -0.924 0.000 0.866 64 D CB 2.133 42.447 40.800 -0.810 0.000 1.101 64 D HN 0.432 nan 8.370 nan 0.000 0.476 65 V N 1.896 121.622 119.914 -0.313 0.000 2.469 65 V HA -0.175 3.945 4.120 0.000 0.000 0.251 65 V C 1.369 177.448 176.094 -0.026 0.000 1.064 65 V CA 1.463 63.715 62.300 -0.079 0.000 1.066 65 V CB -0.221 31.593 31.823 -0.015 0.000 0.667 65 V HN 0.451 nan 8.190 nan 0.000 0.461 66 D N -0.062 120.334 120.400 -0.007 0.000 2.162 66 D HA -0.095 4.545 4.640 0.000 0.000 0.205 66 D C 2.160 178.450 176.300 -0.016 0.000 0.964 66 D CA 1.342 55.362 54.000 0.033 0.000 0.847 66 D CB 0.044 40.913 40.800 0.115 0.000 0.988 66 D HN 0.671 nan 8.370 nan 0.000 0.480 67 E N 0.589 120.756 120.200 -0.055 0.000 2.171 67 E HA -0.137 4.213 4.350 0.000 0.000 0.197 67 E C 0.345 176.922 176.600 -0.037 0.000 0.997 67 E CA 0.776 57.149 56.400 -0.044 0.000 0.810 67 E CB 0.416 30.079 29.700 -0.062 0.000 0.738 67 E HN -0.008 nan 8.360 nan 0.000 0.467 68 V N 1.558 121.439 119.914 -0.054 0.000 2.572 68 V HA 0.035 4.155 4.120 0.000 0.000 0.274 68 V C 1.017 177.075 176.094 -0.060 0.000 1.075 68 V CA 0.272 62.540 62.300 -0.053 0.000 1.237 68 V CB 0.569 32.352 31.823 -0.067 0.000 1.517 68 V HN 0.187 nan 8.190 nan 0.000 0.616 69 S N 0.719 116.393 115.700 -0.043 0.000 2.400 69 S HA -0.265 4.206 4.470 0.000 0.000 0.232 69 S C 1.605 176.172 174.600 -0.056 0.000 1.025 69 S CA 1.732 59.907 58.200 -0.041 0.000 0.993 69 S CB -0.172 63.012 63.200 -0.027 0.000 0.808 69 S HN 0.712 nan 8.310 nan 0.000 0.478 70 E N 1.435 121.603 120.200 -0.053 0.000 2.130 70 E HA -0.092 4.259 4.350 0.000 0.000 0.196 70 E C 2.029 178.576 176.600 -0.087 0.000 0.998 70 E CA 1.270 57.638 56.400 -0.055 0.000 0.806 70 E CB -0.663 29.014 29.700 -0.038 0.000 0.738 70 E HN 0.446 nan 8.360 nan 0.000 0.459 71 V N 0.956 120.787 119.914 -0.139 0.000 2.407 71 V HA -0.212 3.908 4.120 0.000 0.000 0.245 71 V C 2.601 178.576 176.094 -0.198 0.000 1.041 71 V CA 1.980 64.128 62.300 -0.254 0.000 1.040 71 V CB -0.795 30.713 31.823 -0.525 0.000 0.671 71 V HN 0.566 nan 8.190 nan 0.000 0.455 72 T N -1.935 112.535 114.554 -0.140 0.000 2.867 72 T HA -0.172 4.179 4.350 0.000 0.000 0.268 72 T C 1.659 176.262 174.700 -0.161 0.000 1.057 72 T CA 1.337 63.332 62.100 -0.175 0.000 1.136 72 T CB -0.245 68.552 68.868 -0.118 0.000 0.874 72 T HN 0.472 nan 8.240 nan 0.000 0.466 73 E N 1.276 121.412 120.200 -0.107 0.000 2.107 73 E HA -0.016 4.334 4.350 0.000 0.000 0.191 73 E C 2.243 178.798 176.600 -0.075 0.000 0.982 73 E CA 0.890 57.241 56.400 -0.082 0.000 0.809 73 E CB -0.126 29.539 29.700 -0.057 0.000 0.756 73 E HN 0.601 nan 8.360 nan 0.000 0.459 74 K N 0.489 120.846 120.400 -0.072 0.000 2.116 74 K HA -0.069 4.251 4.320 0.000 0.000 0.203 74 K C 1.760 178.337 176.600 -0.038 0.000 1.052 74 K CA 0.625 56.887 56.287 -0.041 0.000 0.952 74 K CB 0.212 32.701 32.500 -0.018 0.000 0.729 74 K HN -0.105 nan 8.250 nan 0.000 0.446 75 E N 0.692 120.841 120.200 -0.086 0.000 2.482 75 E HA -0.090 4.260 4.350 0.000 0.000 0.196 75 E C -0.326 176.178 176.600 -0.161 0.000 1.047 75 E CA 0.195 56.538 56.400 -0.094 0.000 0.869 75 E CB -0.539 29.056 29.700 -0.175 0.000 0.836 75 E HN 0.217 nan 8.360 nan 0.000 0.520 76 N N 0.761 119.371 118.700 -0.150 0.000 2.648 76 N HA -0.169 4.571 4.740 0.000 0.000 0.265 76 N C -1.282 174.119 175.510 -0.182 0.000 1.100 76 N CA 0.139 53.110 53.050 -0.133 0.000 0.715 76 N CB -0.832 37.606 38.487 -0.083 0.000 0.881 76 N HN -0.015 nan 8.380 nan 0.000 0.548 77 I N 1.940 122.371 120.570 -0.231 0.000 2.306 77 I HA 0.163 4.334 4.170 0.000 0.000 0.288 77 I C 1.940 177.975 176.117 -0.137 0.000 1.036 77 I CA -0.190 60.949 61.300 -0.267 0.000 1.221 77 I CB 0.287 38.027 38.000 -0.433 0.000 1.385 77 I HN 0.555 nan 8.210 nan 0.000 0.472 78 T N 2.294 116.790 114.554 -0.096 0.000 2.815 78 T HA 0.045 4.395 4.350 0.000 0.000 0.244 78 T C 0.938 175.633 174.700 -0.008 0.000 1.040 78 T CA 0.260 62.335 62.100 -0.043 0.000 1.176 78 T CB -0.129 68.719 68.868 -0.033 0.000 0.880 78 T HN 0.543 nan 8.240 nan 0.000 0.414 79 S N 0.605 116.301 115.700 -0.007 0.000 2.651 79 S HA 0.737 5.207 4.470 0.000 0.000 0.291 79 S C -0.732 173.874 174.600 0.010 0.000 1.141 79 S CA -0.980 57.235 58.200 0.025 0.000 1.027 79 S CB 1.268 64.486 63.200 0.029 0.000 1.043 79 S HN 0.271 nan 8.310 nan 0.000 0.530 80 M N 2.750 122.367 119.600 0.028 0.000 2.311 80 M HA 0.589 5.070 4.480 0.000 0.000 0.325 80 M C -2.589 173.695 176.300 -0.027 0.000 1.061 80 M CA -2.256 53.023 55.300 -0.035 0.000 0.957 80 M CB 1.881 34.431 32.600 -0.084 0.000 1.646 80 M HN 0.596 nan 8.290 nan 0.000 0.434 81 P HA 0.480 nan 4.420 nan 0.000 0.280 81 P C -1.168 176.052 177.300 -0.134 0.000 1.272 81 P CA -0.450 62.558 63.100 -0.154 0.000 0.819 81 P CB 0.923 32.451 31.700 -0.287 0.000 1.122 82 T N 0.945 115.385 114.554 -0.190 0.000 2.841 82 T HA 0.553 4.903 4.350 0.000 0.000 0.283 82 T C -0.749 173.851 174.700 -0.167 0.000 1.000 82 T CA -0.013 62.044 62.100 -0.072 0.000 0.977 82 T CB 0.241 69.079 68.868 -0.050 0.000 0.979 82 T HN 0.117 nan 8.240 nan 0.000 0.446 83 F N 2.794 122.837 119.950 0.154 0.000 2.444 83 F HA 0.513 5.040 4.527 0.000 0.000 0.342 83 F C 0.737 176.629 175.800 0.153 0.000 1.121 83 F CA -0.990 57.097 58.000 0.144 0.000 0.997 83 F CB 1.370 40.415 39.000 0.074 0.000 1.130 83 F HN 0.057 nan 8.300 nan 0.000 0.454 84 K N 2.999 123.610 120.400 0.352 0.000 2.259 84 K HA 0.712 5.032 4.320 0.000 0.000 0.252 84 K C -0.975 175.685 176.600 0.100 0.000 0.936 84 K CA -0.891 55.508 56.287 0.187 0.000 0.810 84 K CB 2.849 35.497 32.500 0.246 0.000 1.143 84 K HN 0.500 nan 8.250 nan 0.000 0.427 85 V N -0.184 119.654 119.914 -0.128 0.000 2.513 85 V HA 0.579 4.699 4.120 0.000 0.000 0.299 85 V C -1.312 174.577 176.094 -0.341 0.000 1.035 85 V CA -0.751 61.426 62.300 -0.204 0.000 0.889 85 V CB 0.889 32.439 31.823 -0.456 0.000 0.988 85 V HN 0.561 nan 8.190 nan 0.000 0.440 86 Y N 2.459 122.649 120.300 -0.184 0.000 2.364 86 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 86 Y C 0.259 176.071 175.900 -0.147 0.000 0.975 86 Y CA -0.770 57.251 58.100 -0.132 0.000 1.089 86 Y CB 2.151 40.550 38.460 -0.101 0.000 1.192 86 Y HN 0.661 nan 8.280 nan 0.000 0.454 87 K N 3.626 124.032 120.400 0.011 0.000 2.425 87 K HA 0.267 4.587 4.320 0.000 0.000 0.259 87 K C -0.469 176.156 176.600 0.041 0.000 0.978 87 K CA -0.297 55.996 56.287 0.010 0.000 0.883 87 K CB 0.330 32.832 32.500 0.004 0.000 1.110 87 K HN 0.848 nan 8.250 nan 0.000 0.436 88 N N 2.793 121.516 118.700 0.037 0.000 2.735 88 N HA -0.216 4.524 4.740 0.000 0.000 0.248 88 N C 0.450 175.984 175.510 0.040 0.000 1.083 88 N CA 1.218 54.287 53.050 0.031 0.000 0.703 88 N CB -0.993 37.512 38.487 0.030 0.000 1.005 88 N HN 1.093 nan 8.380 nan 0.000 0.550 89 G N -1.966 106.869 108.800 0.058 0.000 2.195 89 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 89 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 89 G C -0.056 174.944 174.900 0.167 0.000 0.984 89 G CA 0.408 45.551 45.100 0.071 0.000 0.633 89 G HN 0.503 nan 8.290 nan 0.000 0.525 90 S N 0.031 115.823 115.700 0.154 0.000 2.472 90 S HA 0.670 5.140 4.470 0.000 0.000 0.303 90 S C 0.279 174.894 174.600 0.025 0.000 1.099 90 S CA 0.301 58.572 58.200 0.118 0.000 1.077 90 S CB 1.814 65.045 63.200 0.051 0.000 1.031 90 S HN 1.186 nan 8.310 nan 0.000 0.487 91 S N 2.147 117.772 115.700 -0.124 0.000 2.488 91 S HA 0.209 4.679 4.470 0.000 0.000 0.278 91 S C 0.848 175.295 174.600 -0.255 0.000 1.259 91 S CA -0.646 57.246 58.200 -0.513 0.000 1.061 91 S CB -0.063 62.841 63.200 -0.494 0.000 0.910 91 S HN 0.599 nan 8.310 nan 0.000 0.491 92 V N 1.520 121.276 119.914 -0.264 0.000 3.151 92 V HA 0.480 4.600 4.120 0.000 0.000 0.241 92 V C 0.593 176.653 176.094 -0.058 0.000 1.173 92 V CA 0.158 62.389 62.300 -0.115 0.000 1.154 92 V CB -0.363 31.420 31.823 -0.067 0.000 0.898 92 V HN 0.778 nan 8.190 nan 0.000 0.473 93 D N -0.296 120.043 120.400 -0.101 0.000 2.661 93 D HA 0.512 5.152 4.640 0.000 0.000 0.228 93 D C -1.450 174.837 176.300 -0.022 0.000 1.183 93 D CA 0.159 54.158 54.000 -0.002 0.000 0.844 93 D CB 3.010 43.892 40.800 0.136 0.000 1.555 93 D HN 0.194 nan 8.370 nan 0.000 0.453 94 T N 1.787 116.358 114.554 0.029 0.000 3.143 94 T HA 0.457 4.807 4.350 0.000 0.000 0.312 94 T C -1.604 173.150 174.700 0.091 0.000 0.986 94 T CA -0.625 61.507 62.100 0.053 0.000 1.024 94 T CB 0.653 69.529 68.868 0.013 0.000 1.030 94 T HN 0.243 nan 8.240 nan 0.000 0.448 95 L N 6.100 127.418 121.223 0.158 0.000 2.296 95 L HA 0.712 5.052 4.340 0.000 0.000 0.286 95 L C -1.157 175.839 176.870 0.210 0.000 1.023 95 L CA -0.595 54.347 54.840 0.170 0.000 0.812 95 L CB 1.065 43.225 42.059 0.168 0.000 1.223 95 L HN 0.690 nan 8.230 nan 0.000 0.421 96 L N 6.020 127.325 121.223 0.137 0.000 2.289 96 L HA 0.799 5.139 4.340 0.000 0.000 0.285 96 L C 0.666 177.615 176.870 0.133 0.000 1.049 96 L CA -0.078 54.831 54.840 0.116 0.000 0.804 96 L CB 0.969 43.066 42.059 0.063 0.000 1.195 96 L HN 0.928 nan 8.230 nan 0.000 0.428 97 G N 2.636 111.526 108.800 0.149 0.000 2.712 97 G HA2 0.045 4.006 3.960 0.000 0.000 0.683 97 G HA3 0.045 4.006 3.960 0.000 0.000 0.683 97 G C -0.618 174.411 174.900 0.216 0.000 1.320 97 G CA -0.359 44.824 45.100 0.138 0.000 0.847 97 G HN 0.944 nan 8.290 nan 0.000 0.553 98 A N 0.845 123.757 122.820 0.154 0.000 2.969 98 A HA 0.660 4.980 4.320 0.000 0.000 0.328 98 A C 0.316 177.931 177.584 0.052 0.000 1.355 98 A CA -0.069 52.065 52.037 0.162 0.000 1.018 98 A CB -0.060 19.023 19.000 0.139 0.000 1.159 98 A HN 0.906 nan 8.150 nan 0.000 0.505 99 N N 1.331 120.034 118.700 0.004 0.000 2.372 99 N HA 0.135 4.876 4.740 0.000 0.000 0.285 99 N C -0.568 174.834 175.510 -0.180 0.000 1.008 99 N CA -0.402 52.604 53.050 -0.074 0.000 0.880 99 N CB 1.588 40.045 38.487 -0.049 0.000 1.239 99 N HN 0.336 nan 8.380 nan 0.000 0.484 100 D N 1.522 121.730 120.400 -0.319 0.000 2.092 100 D HA -0.109 4.531 4.640 0.000 0.000 0.193 100 D C 1.485 177.474 176.300 -0.519 0.000 0.994 100 D CA 1.641 55.203 54.000 -0.731 0.000 0.828 100 D CB 0.099 40.307 40.800 -0.988 0.000 0.963 100 D HN 0.507 nan 8.370 nan 0.000 0.450 101 S N 0.434 115.964 115.700 -0.284 0.000 2.382 101 S HA -0.115 4.355 4.470 0.000 0.000 0.228 101 S C 2.092 176.652 174.600 -0.067 0.000 1.027 101 S CA 1.023 59.148 58.200 -0.125 0.000 0.991 101 S CB -0.284 62.867 63.200 -0.082 0.000 0.823 101 S HN 0.369 nan 8.310 nan 0.000 0.469 102 A N 1.682 124.454 122.820 -0.080 0.000 1.877 102 A HA -0.054 4.266 4.320 0.000 0.000 0.216 102 A C 2.141 179.693 177.584 -0.053 0.000 1.186 102 A CA 1.465 53.472 52.037 -0.049 0.000 0.620 102 A CB -0.759 18.217 19.000 -0.040 0.000 0.822 102 A HN 0.413 nan 8.150 nan 0.000 0.443 103 L N -0.148 121.019 121.223 -0.092 0.000 2.093 103 L HA -0.080 4.260 4.340 0.000 0.000 0.208 103 L C 2.230 179.116 176.870 0.026 0.000 1.085 103 L CA 2.513 57.285 54.840 -0.114 0.000 0.755 103 L CB -0.599 41.341 42.059 -0.198 0.000 0.904 103 L HN 0.449 nan 8.230 nan 0.000 0.435 104 K N -1.019 119.467 120.400 0.143 0.000 2.097 104 K HA -0.253 4.067 4.320 0.000 0.000 0.206 104 K C 2.204 178.804 176.600 -0.001 0.000 1.049 104 K CA 1.706 58.072 56.287 0.132 0.000 0.933 104 K CB -0.055 32.601 32.500 0.259 0.000 0.717 104 K HN 0.388 nan 8.250 nan 0.000 0.442 105 Q N 0.448 120.251 119.800 0.005 0.000 2.061 105 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 105 Q C 2.014 178.005 176.000 -0.014 0.000 0.984 105 Q CA 1.711 57.509 55.803 -0.008 0.000 0.846 105 Q CB -0.142 28.593 28.738 -0.005 0.000 0.902 105 Q HN 0.282 nan 8.270 nan 0.000 0.421 106 L N -0.111 121.110 121.223 -0.003 0.000 2.017 106 L HA -0.130 4.210 4.340 0.000 0.000 0.208 106 L C 1.824 178.734 176.870 0.067 0.000 1.073 106 L CA 1.628 56.497 54.840 0.050 0.000 0.745 106 L CB -0.311 41.771 42.059 0.038 0.000 0.894 106 L HN 0.279 nan 8.230 nan 0.000 0.432 107 I N -0.522 120.014 120.570 -0.056 0.000 2.179 107 I HA -0.275 3.895 4.170 0.000 0.000 0.242 107 I C 2.427 178.456 176.117 -0.147 0.000 1.088 107 I CA 1.497 62.708 61.300 -0.149 0.000 1.357 107 I CB -0.421 37.368 38.000 -0.352 0.000 1.051 107 I HN 0.316 nan 8.210 nan 0.000 0.409 108 E N 0.670 120.758 120.200 -0.186 0.000 2.204 108 E HA -0.261 4.089 4.350 0.000 0.000 0.195 108 E C 2.087 178.666 176.600 -0.035 0.000 0.990 108 E CA 0.840 57.198 56.400 -0.071 0.000 0.821 108 E CB -0.002 29.690 29.700 -0.013 0.000 0.750 108 E HN 0.296 nan 8.360 nan 0.000 0.477 109 K N -0.477 119.875 120.400 -0.081 0.000 2.211 109 K HA -0.185 4.135 4.320 0.000 0.000 0.204 109 K C 0.865 177.206 176.600 -0.432 0.000 1.047 109 K CA 1.352 57.482 56.287 -0.261 0.000 0.935 109 K CB 0.110 32.413 32.500 -0.329 0.000 0.728 109 K HN 0.204 nan 8.250 nan 0.000 0.452 110 Y N -1.887 118.407 120.300 -0.010 0.000 2.430 110 Y HA 0.372 4.922 4.550 0.000 0.000 0.254 110 Y C 0.438 176.362 175.900 0.040 0.000 1.088 110 Y CA -0.213 57.892 58.100 0.009 0.000 1.267 110 Y CB 1.044 39.501 38.460 -0.005 0.000 1.204 110 Y HN -0.009 nan 8.280 nan 0.000 0.515 111 A N 0.000 122.931 122.820 0.186 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.171 52.037 0.223 0.000 0.836 111 A CB 0.000 19.184 19.000 0.306 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486