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 3eno_1_E DATA FIRST_RESID 5 DATA SEQUENCE RVQAKIEMEF PSEDVAKVVY EAVLYEHLSV PYRRSEIDFK LEGKKIILDI DATA SEQUENCE KATDSSALRG TVNSYLRWIK AAIDVIE 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 5 R HA 0.000 nan 4.340 nan 0.000 0.000 5 R C 0.000 176.295 176.300 -0.008 0.000 0.000 5 R CA 0.000 56.096 56.100 -0.006 0.000 0.000 5 R CB 0.000 30.297 30.300 -0.005 0.000 0.000 6 V N -0.272 119.635 119.914 -0.012 0.000 2.881 6 V HA 0.760 4.880 4.120 -0.000 0.000 0.316 6 V C -0.767 175.316 176.094 -0.017 0.000 1.070 6 V CA -0.648 61.643 62.300 -0.014 0.000 0.976 6 V CB 2.086 33.899 31.823 -0.018 0.000 1.038 6 V HN 0.713 nan 8.190 nan 0.000 0.446 7 Q N 2.220 122.010 119.800 -0.017 0.000 2.337 7 Q HA 0.823 5.162 4.340 -0.000 0.000 0.270 7 Q C -0.623 175.364 176.000 -0.023 0.000 1.043 7 Q CA -0.344 55.448 55.803 -0.018 0.000 0.794 7 Q CB 2.128 30.859 28.738 -0.012 0.000 1.281 7 Q HN 1.276 nan 8.270 nan 0.000 0.446 8 A N 2.151 124.953 122.820 -0.030 0.000 2.414 8 A HA 0.793 5.113 4.320 -0.000 0.000 0.306 8 A C -1.075 176.490 177.584 -0.032 0.000 1.054 8 A CA -0.631 51.385 52.037 -0.035 0.000 0.724 8 A CB 1.726 20.695 19.000 -0.053 0.000 1.267 8 A HN 0.579 nan 8.150 nan 0.000 0.418 9 K N 2.246 122.633 120.400 -0.023 0.000 2.656 9 K HA 0.550 4.869 4.320 -0.000 0.000 0.253 9 K C -2.005 174.594 176.600 -0.002 0.000 1.002 9 K CA -0.356 55.925 56.287 -0.009 0.000 0.880 9 K CB 0.791 33.292 32.500 0.002 0.000 1.232 9 K HN 0.579 nan 8.250 nan 0.000 0.456 10 I N 2.362 122.935 120.570 0.005 0.000 2.603 10 I HA 0.414 4.584 4.170 -0.000 0.000 0.300 10 I C -0.734 175.411 176.117 0.046 0.000 1.017 10 I CA -0.413 60.897 61.300 0.016 0.000 1.098 10 I CB 2.066 40.071 38.000 0.009 0.000 1.279 10 I HN 0.478 nan 8.210 nan 0.000 0.437 11 E N 6.159 126.382 120.200 0.038 0.000 2.294 11 E HA 0.468 4.818 4.350 -0.000 0.000 0.272 11 E C -1.317 175.289 176.600 0.010 0.000 0.896 11 E CA -0.813 55.619 56.400 0.052 0.000 0.802 11 E CB 1.951 31.678 29.700 0.046 0.000 1.267 11 E HN 0.490 nan 8.360 nan 0.000 0.406 12 M N 0.723 120.320 119.600 -0.006 0.000 2.294 12 M HA 0.528 5.007 4.480 -0.000 0.000 0.335 12 M C -0.488 175.653 176.300 -0.266 0.000 1.079 12 M CA -0.647 54.555 55.300 -0.163 0.000 0.982 12 M CB 1.485 33.932 32.600 -0.254 0.000 1.651 12 M HN 0.440 nan 8.290 nan 0.000 0.437 13 E N 2.703 122.754 120.200 -0.248 0.000 2.277 13 E HA 0.626 4.976 4.350 -0.000 0.000 0.274 13 E C -1.723 174.673 176.600 -0.340 0.000 1.022 13 E CA -0.460 55.848 56.400 -0.154 0.000 0.853 13 E CB 1.162 30.841 29.700 -0.036 0.000 1.086 13 E HN 0.631 nan 8.360 nan 0.000 0.397 14 F N 2.837 122.815 119.950 0.046 0.000 2.541 14 F HA 0.342 4.869 4.527 0.000 0.000 0.331 14 F C -1.419 174.401 175.800 0.033 0.000 1.057 14 F CA -1.918 56.109 58.000 0.045 0.000 0.975 14 F CB 0.861 39.893 39.000 0.053 0.000 1.246 14 F HN 0.454 nan 8.300 nan 0.000 0.484 15 P HA -0.118 nan 4.420 nan 0.000 0.213 15 P C -0.016 177.351 177.300 0.112 0.000 1.170 15 P CA 1.457 64.632 63.100 0.126 0.000 0.902 15 P CB 0.049 31.814 31.700 0.110 0.000 0.789 16 S N -1.826 113.943 115.700 0.115 0.000 2.726 16 S HA 0.267 4.736 4.470 -0.000 0.000 0.308 16 S C 0.892 175.532 174.600 0.067 0.000 1.115 16 S CA -0.738 57.506 58.200 0.073 0.000 0.965 16 S CB 1.474 64.700 63.200 0.043 0.000 1.145 16 S HN 0.008 nan 8.310 nan 0.000 0.532 17 E N -0.071 120.149 120.200 0.033 0.000 2.482 17 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 17 E C 0.243 176.822 176.600 -0.035 0.000 1.047 17 E CA 0.710 57.114 56.400 0.007 0.000 0.869 17 E CB -0.090 29.611 29.700 0.001 0.000 0.836 17 E HN 0.719 nan 8.360 nan 0.000 0.520 18 D N -0.300 120.082 120.400 -0.030 0.000 2.301 18 D HA -0.062 4.578 4.640 -0.000 0.000 0.206 18 D C 1.838 178.090 176.300 -0.080 0.000 0.979 18 D CA 0.245 54.216 54.000 -0.048 0.000 0.874 18 D CB 0.538 41.323 40.800 -0.025 0.000 0.968 18 D HN -0.078 nan 8.370 nan 0.000 0.510 19 V N 0.750 120.618 119.914 -0.077 0.000 2.427 19 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 19 V C 2.530 178.375 176.094 -0.415 0.000 1.051 19 V CA 1.566 63.786 62.300 -0.133 0.000 1.048 19 V CB -1.037 30.786 31.823 -0.000 0.000 0.666 19 V HN 0.216 nan 8.190 nan 0.000 0.456 20 A N 0.109 122.637 122.820 -0.488 0.000 1.865 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 20 A C 2.337 179.721 177.584 -0.333 0.000 1.191 20 A CA 1.863 53.498 52.037 -0.670 0.000 0.623 20 A CB -0.500 18.341 19.000 -0.265 0.000 0.826 20 A HN 0.408 nan 8.150 nan 0.000 0.444 21 K N -0.286 119.998 120.400 -0.194 0.000 2.000 21 K HA -0.176 4.144 4.320 -0.000 0.000 0.218 21 K C 2.078 178.642 176.600 -0.060 0.000 1.053 21 K CA 1.785 58.003 56.287 -0.114 0.000 0.946 21 K CB -1.224 31.225 32.500 -0.085 0.000 0.723 21 K HN 0.366 nan 8.250 nan 0.000 0.446 22 V N 1.398 121.267 119.914 -0.074 0.000 2.252 22 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 22 V C 2.641 178.724 176.094 -0.018 0.000 1.056 22 V CA 1.896 64.177 62.300 -0.033 0.000 1.022 22 V CB -0.778 31.022 31.823 -0.038 0.000 0.641 22 V HN 0.023 nan 8.190 nan 0.000 0.445 23 V N -0.673 119.191 119.914 -0.083 0.000 2.219 23 V HA -0.367 3.752 4.120 -0.000 0.000 0.248 23 V C 2.229 178.353 176.094 0.050 0.000 1.053 23 V CA 2.797 65.078 62.300 -0.032 0.000 1.009 23 V CB -0.943 30.785 31.823 -0.160 0.000 0.636 23 V HN 0.618 nan 8.190 nan 0.000 0.445 24 Y N 0.912 121.143 120.300 -0.115 0.000 2.062 24 Y HA -0.392 4.158 4.550 -0.000 0.000 0.276 24 Y C 2.683 178.503 175.900 -0.133 0.000 1.189 24 Y CA 2.620 60.627 58.100 -0.155 0.000 1.130 24 Y CB -0.348 37.963 38.460 -0.247 0.000 0.959 24 Y HN 0.372 nan 8.280 nan 0.000 0.499 25 E N -0.244 120.036 120.200 0.134 0.000 2.065 25 E HA -0.318 4.032 4.350 -0.000 0.000 0.201 25 E C 2.309 179.012 176.600 0.171 0.000 1.016 25 E CA 1.499 57.978 56.400 0.132 0.000 0.818 25 E CB -0.475 29.331 29.700 0.175 0.000 0.749 25 E HN 0.611 nan 8.360 nan 0.000 0.453 26 A N 0.039 122.923 122.820 0.106 0.000 1.908 26 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 26 A C 2.364 179.968 177.584 0.033 0.000 1.181 26 A CA 1.825 53.905 52.037 0.071 0.000 0.627 26 A CB -0.532 18.490 19.000 0.038 0.000 0.818 26 A HN 0.230 nan 8.150 nan 0.000 0.445 27 V N -0.206 119.736 119.914 0.048 0.000 2.535 27 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 27 V C 2.393 178.556 176.094 0.114 0.000 1.045 27 V CA 1.107 63.468 62.300 0.100 0.000 1.058 27 V CB -0.786 31.330 31.823 0.489 0.000 0.689 27 V HN 0.543 nan 8.190 nan 0.000 0.461 28 L N -0.292 120.862 121.223 -0.115 0.000 2.043 28 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 28 L C 2.522 179.308 176.870 -0.139 0.000 1.075 28 L CA 2.430 57.107 54.840 -0.271 0.000 0.752 28 L CB -0.823 40.799 42.059 -0.727 0.000 0.891 28 L HN 0.343 nan 8.230 nan 0.000 0.432 29 Y N 0.283 120.497 120.300 -0.144 0.000 2.256 29 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 29 Y C 2.734 178.520 175.900 -0.191 0.000 1.155 29 Y CA 1.455 59.473 58.100 -0.136 0.000 1.203 29 Y CB 0.031 38.412 38.460 -0.132 0.000 0.980 29 Y HN 0.257 nan 8.280 nan 0.000 0.530 30 E N -1.209 118.870 120.200 -0.202 0.000 2.076 30 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 30 E C 2.115 178.454 176.600 -0.435 0.000 0.979 30 E CA 0.774 56.834 56.400 -0.566 0.000 0.807 30 E CB -0.546 28.316 29.700 -1.397 0.000 0.761 30 E HN 0.512 nan 8.360 nan 0.000 0.454 31 H N 1.667 120.550 119.070 -0.311 0.000 2.289 31 H HA -0.130 4.426 4.556 -0.000 0.000 0.294 31 H C 2.093 177.441 175.328 0.034 0.000 1.095 31 H CA 1.591 57.651 56.048 0.021 0.000 1.256 31 H CB -0.341 29.624 29.762 0.339 0.000 1.359 31 H HN 0.094 nan 8.280 nan 0.000 0.487 32 L N -0.277 121.079 121.223 0.221 0.000 2.217 32 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 32 L C 2.724 179.647 176.870 0.088 0.000 1.107 32 L CA 1.019 55.934 54.840 0.124 0.000 0.783 32 L CB -0.394 41.653 42.059 -0.019 0.000 0.919 32 L HN 0.140 nan 8.230 nan 0.000 0.442 33 S N -0.367 115.354 115.700 0.036 0.000 2.383 33 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 33 S C 1.036 175.673 174.600 0.061 0.000 1.026 33 S CA 0.128 58.341 58.200 0.022 0.000 0.981 33 S CB -0.251 62.927 63.200 -0.038 0.000 0.818 33 S HN 0.098 nan 8.310 nan 0.000 0.472 34 V N 4.319 124.281 119.914 0.081 0.000 2.583 34 V HA -0.034 4.086 4.120 -0.000 0.000 0.302 34 V C -1.174 175.011 176.094 0.151 0.000 1.033 34 V CA -0.232 62.152 62.300 0.140 0.000 1.194 34 V CB 0.046 31.973 31.823 0.173 0.000 0.879 34 V HN 0.306 nan 8.190 nan 0.000 0.482 35 P HA 0.062 nan 4.420 nan 0.000 0.221 35 P C -0.175 177.241 177.300 0.194 0.000 1.155 35 P CA 0.821 64.043 63.100 0.204 0.000 0.812 35 P CB 0.261 32.142 31.700 0.301 0.000 0.801 36 Y N -0.727 119.607 120.300 0.056 0.000 2.487 36 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 36 Y C 1.023 176.952 175.900 0.049 0.000 1.076 36 Y CA -0.972 57.155 58.100 0.046 0.000 1.115 36 Y CB 1.679 40.160 38.460 0.035 0.000 1.235 36 Y HN -0.450 nan 8.280 nan 0.000 0.468 37 R N 2.760 123.334 120.500 0.124 0.000 2.585 37 R HA 0.155 4.495 4.340 -0.000 0.000 0.278 37 R C 0.780 177.130 176.300 0.083 0.000 1.663 37 R CA -0.391 55.762 56.100 0.088 0.000 1.592 37 R CB 0.894 31.219 30.300 0.041 0.000 1.200 37 R HN 0.783 nan 8.270 nan 0.000 0.611 38 R N 0.109 120.675 120.500 0.110 0.000 2.293 38 R HA -0.031 4.309 4.340 -0.000 0.000 0.219 38 R C 0.031 176.353 176.300 0.036 0.000 1.091 38 R CA 0.921 57.067 56.100 0.077 0.000 1.004 38 R CB 0.139 30.479 30.300 0.067 0.000 0.865 38 R HN 0.334 nan 8.270 nan 0.000 0.469 39 S N -0.801 114.915 115.700 0.027 0.000 2.588 39 S HA 0.418 4.888 4.470 -0.000 0.000 0.269 39 S C -1.504 173.092 174.600 -0.007 0.000 1.157 39 S CA -1.144 57.056 58.200 0.000 0.000 0.824 39 S CB 2.202 65.389 63.200 -0.021 0.000 1.126 39 S HN 0.068 nan 8.310 nan 0.000 0.464 40 E N 0.534 120.724 120.200 -0.016 0.000 2.227 40 E HA 0.669 5.019 4.350 -0.000 0.000 0.282 40 E C -0.989 175.579 176.600 -0.053 0.000 1.015 40 E CA -0.247 56.145 56.400 -0.013 0.000 0.823 40 E CB 0.859 30.562 29.700 0.004 0.000 1.081 40 E HN 0.573 nan 8.360 nan 0.000 0.396 41 I N 1.663 122.195 120.570 -0.063 0.000 2.509 41 I HA 0.326 4.495 4.170 -0.000 0.000 0.293 41 I C -0.541 175.587 176.117 0.019 0.000 1.020 41 I CA -0.762 60.449 61.300 -0.148 0.000 1.088 41 I CB 1.941 39.673 38.000 -0.446 0.000 1.267 41 I HN 0.244 nan 8.210 nan 0.000 0.430 42 D N 4.334 124.745 120.400 0.018 0.000 2.440 42 D HA 0.384 5.024 4.640 -0.000 0.000 0.239 42 D C -1.438 174.999 176.300 0.228 0.000 1.084 42 D CA -0.190 53.894 54.000 0.140 0.000 0.843 42 D CB 0.774 41.630 40.800 0.095 0.000 1.097 42 D HN 0.154 nan 8.370 nan 0.000 0.531 43 F N 3.703 123.764 119.950 0.186 0.000 2.410 43 F HA 0.499 5.026 4.527 -0.000 0.000 0.349 43 F C -0.167 175.799 175.800 0.277 0.000 1.117 43 F CA -0.697 57.444 58.000 0.235 0.000 1.104 43 F CB 0.687 39.870 39.000 0.305 0.000 1.122 43 F HN 0.218 nan 8.300 nan 0.000 0.483 44 K N 5.959 126.717 120.400 0.596 0.000 2.502 44 K HA 0.482 4.802 4.320 -0.000 0.000 0.257 44 K C -1.705 175.016 176.600 0.203 0.000 0.938 44 K CA -0.953 55.516 56.287 0.303 0.000 0.819 44 K CB 3.199 35.808 32.500 0.182 0.000 1.333 44 K HN 0.547 nan 8.250 nan 0.000 0.434 45 L N 2.308 123.448 121.223 -0.138 0.000 2.305 45 L HA 0.326 4.666 4.340 -0.000 0.000 0.284 45 L C -0.137 176.662 176.870 -0.118 0.000 1.013 45 L CA -0.192 54.504 54.840 -0.240 0.000 0.819 45 L CB 1.512 43.126 42.059 -0.741 0.000 1.227 45 L HN 0.760 nan 8.230 nan 0.000 0.417 46 E N 2.080 122.269 120.200 -0.018 0.000 3.617 46 E HA 0.417 4.767 4.350 -0.000 0.000 0.351 46 E C 0.844 177.441 176.600 -0.004 0.000 0.551 46 E CA 0.483 56.883 56.400 -0.000 0.000 2.098 46 E CB 0.097 29.823 29.700 0.043 0.000 2.118 46 E HN 0.626 nan 8.360 nan 0.000 0.450 47 G N 0.570 109.385 108.800 0.026 0.000 2.630 47 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.195 47 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.195 47 G C -0.283 174.643 174.900 0.043 0.000 1.493 47 G CA 0.884 45.999 45.100 0.026 0.000 0.890 47 G HN 0.353 nan 8.290 nan 0.000 0.475 48 K N 0.113 120.566 120.400 0.089 0.000 3.129 48 K HA 0.510 4.830 4.320 -0.000 0.000 0.224 48 K C -0.494 176.292 176.600 0.309 0.000 1.249 48 K CA -0.278 56.103 56.287 0.156 0.000 1.177 48 K CB 0.592 33.180 32.500 0.146 0.000 1.393 48 K HN 0.212 nan 8.250 nan 0.000 0.459 49 K N 1.819 122.383 120.400 0.273 0.000 2.589 49 K HA 0.307 4.627 4.320 -0.000 0.000 0.253 49 K C -1.357 175.419 176.600 0.294 0.000 0.974 49 K CA -0.488 55.980 56.287 0.303 0.000 0.835 49 K CB 1.409 34.001 32.500 0.154 0.000 1.272 49 K HN 0.220 nan 8.250 nan 0.000 0.444 50 I N 4.964 125.802 120.570 0.445 0.000 2.440 50 I HA 0.325 4.495 4.170 -0.000 0.000 0.294 50 I C -0.082 176.228 176.117 0.321 0.000 0.995 50 I CA -0.936 60.610 61.300 0.411 0.000 1.306 50 I CB 1.031 39.379 38.000 0.581 0.000 1.407 50 I HN 0.392 nan 8.210 nan 0.000 0.501 51 I N 6.622 127.378 120.570 0.310 0.000 2.436 51 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 51 I C -0.355 175.913 176.117 0.252 0.000 1.010 51 I CA -0.669 60.766 61.300 0.225 0.000 1.098 51 I CB 1.480 39.575 38.000 0.158 0.000 1.266 51 I HN 0.275 nan 8.210 nan 0.000 0.434 52 L N 5.189 126.496 121.223 0.140 0.000 2.331 52 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 52 L C -0.399 176.471 176.870 0.000 0.000 1.022 52 L CA -0.135 54.723 54.840 0.029 0.000 0.812 52 L CB 1.609 43.617 42.059 -0.085 0.000 1.257 52 L HN 0.512 nan 8.230 nan 0.000 0.435 53 D N 3.523 123.900 120.400 -0.038 0.000 2.336 53 D HA 0.368 5.008 4.640 -0.000 0.000 0.248 53 D C -0.653 175.606 176.300 -0.069 0.000 1.326 53 D CA -0.136 53.846 54.000 -0.030 0.000 0.973 53 D CB 1.950 42.758 40.800 0.013 0.000 1.255 53 D HN 0.125 nan 8.370 nan 0.000 0.558 54 I N 0.717 121.235 120.570 -0.088 0.000 2.525 54 I HA 0.332 4.502 4.170 -0.000 0.000 0.301 54 I C 0.402 176.484 176.117 -0.058 0.000 0.992 54 I CA -0.439 60.800 61.300 -0.102 0.000 1.162 54 I CB 1.642 39.561 38.000 -0.136 0.000 1.332 54 I HN -0.119 nan 8.210 nan 0.000 0.458 55 K N 4.198 124.569 120.400 -0.048 0.000 2.604 55 K HA 0.782 5.102 4.320 -0.000 0.000 0.247 55 K C -1.287 175.298 176.600 -0.025 0.000 0.956 55 K CA -0.492 55.778 56.287 -0.028 0.000 0.896 55 K CB 1.992 34.482 32.500 -0.016 0.000 1.131 55 K HN 0.793 nan 8.250 nan 0.000 0.440 56 A N 1.810 124.615 122.820 -0.024 0.000 2.330 56 A HA 0.451 4.771 4.320 -0.000 0.000 0.329 56 A C 0.965 178.542 177.584 -0.011 0.000 1.135 56 A CA -0.473 51.554 52.037 -0.017 0.000 0.817 56 A CB 0.971 19.958 19.000 -0.022 0.000 1.269 56 A HN 0.635 nan 8.150 nan 0.000 0.469 57 T N 0.591 115.142 114.554 -0.005 0.000 2.737 57 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 57 T C 0.556 175.253 174.700 -0.005 0.000 1.038 57 T CA 1.995 64.093 62.100 -0.003 0.000 1.144 57 T CB -0.483 68.386 68.868 0.001 0.000 0.866 57 T HN 0.941 nan 8.240 nan 0.000 0.434 58 D N -0.306 120.090 120.400 -0.006 0.000 2.654 58 D HA 0.469 5.108 4.640 -0.000 0.000 0.255 58 D C 1.120 177.412 176.300 -0.013 0.000 1.101 58 D CA -0.338 53.657 54.000 -0.008 0.000 1.116 58 D CB 0.919 41.715 40.800 -0.006 0.000 1.348 58 D HN 0.001 nan 8.370 nan 0.000 0.609 59 S N -0.781 114.911 115.700 -0.013 0.000 2.425 59 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 59 S C 1.911 176.499 174.600 -0.020 0.000 1.024 59 S CA 0.638 58.828 58.200 -0.017 0.000 0.951 59 S CB -0.497 62.694 63.200 -0.016 0.000 0.796 59 S HN 0.376 nan 8.310 nan 0.000 0.498 60 S N 1.957 117.646 115.700 -0.017 0.000 2.355 60 S HA 0.059 4.529 4.470 -0.000 0.000 0.222 60 S C 2.222 176.809 174.600 -0.022 0.000 1.031 60 S CA 1.114 59.302 58.200 -0.019 0.000 0.993 60 S CB -0.822 62.369 63.200 -0.016 0.000 0.859 60 S HN 0.710 nan 8.310 nan 0.000 0.453 61 A N 1.501 124.311 122.820 -0.016 0.000 1.883 61 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 61 A C 2.131 179.701 177.584 -0.024 0.000 1.186 61 A CA 1.818 53.847 52.037 -0.014 0.000 0.624 61 A CB -0.993 18.005 19.000 -0.005 0.000 0.822 61 A HN 0.552 nan 8.150 nan 0.000 0.444 62 L N -0.062 121.144 121.223 -0.028 0.000 2.012 62 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 62 L C 2.396 179.238 176.870 -0.046 0.000 1.073 62 L CA 2.676 57.492 54.840 -0.039 0.000 0.748 62 L CB -0.739 41.298 42.059 -0.036 0.000 0.891 62 L HN 0.472 nan 8.230 nan 0.000 0.431 63 R N -0.568 119.907 120.500 -0.041 0.000 2.094 63 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 63 R C 2.227 178.493 176.300 -0.057 0.000 1.137 63 R CA 1.796 57.869 56.100 -0.045 0.000 0.943 63 R CB -1.027 29.250 30.300 -0.038 0.000 0.850 63 R HN 0.573 nan 8.270 nan 0.000 0.433 64 G N -1.039 107.729 108.800 -0.054 0.000 2.432 64 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 64 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 64 G C 1.285 176.134 174.900 -0.085 0.000 1.135 64 G CA 1.295 46.354 45.100 -0.068 0.000 0.767 64 G HN 0.390 nan 8.290 nan 0.000 0.550 65 T N 0.792 115.309 114.554 -0.062 0.000 2.737 65 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 65 T C 2.535 177.205 174.700 -0.051 0.000 1.038 65 T CA 1.134 63.208 62.100 -0.043 0.000 1.144 65 T CB -0.323 68.517 68.868 -0.047 0.000 0.866 65 T HN 0.054 nan 8.240 nan 0.000 0.434 66 V N 2.640 122.508 119.914 -0.077 0.000 2.255 66 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 66 V C 2.539 178.575 176.094 -0.097 0.000 1.051 66 V CA 1.665 63.918 62.300 -0.078 0.000 1.018 66 V CB -0.711 31.070 31.823 -0.069 0.000 0.641 66 V HN 0.447 nan 8.190 nan 0.000 0.445 67 N N 0.395 119.023 118.700 -0.119 0.000 2.049 67 N HA -0.189 4.551 4.740 -0.000 0.000 0.198 67 N C 2.066 177.404 175.510 -0.288 0.000 1.030 67 N CA 2.097 55.053 53.050 -0.157 0.000 0.870 67 N CB -0.643 37.760 38.487 -0.139 0.000 1.045 67 N HN 0.488 nan 8.380 nan 0.000 0.434 68 S N 0.447 115.899 115.700 -0.414 0.000 2.365 68 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 68 S C 2.002 175.841 174.600 -1.268 0.000 1.037 68 S CA 1.332 58.973 58.200 -0.931 0.000 1.060 68 S CB -0.742 61.872 63.200 -0.976 0.000 0.974 68 S HN 0.375 nan 8.310 nan 0.000 0.427 69 Y N 1.455 121.258 120.300 -0.829 0.000 2.145 69 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 69 Y C 2.248 178.068 175.900 -0.133 0.000 1.145 69 Y CA 0.756 58.633 58.100 -0.371 0.000 1.148 69 Y CB -0.555 37.767 38.460 -0.230 0.000 0.981 69 Y HN 0.136 nan 8.280 nan 0.000 0.507 70 L N -0.518 120.703 121.223 -0.003 0.000 2.275 70 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 70 L C 2.514 179.383 176.870 -0.003 0.000 1.119 70 L CA 1.061 55.915 54.840 0.023 0.000 0.790 70 L CB -0.283 41.771 42.059 -0.007 0.000 0.919 70 L HN 0.176 nan 8.230 nan 0.000 0.443 71 R N -1.011 119.419 120.500 -0.117 0.000 2.173 71 R HA -0.100 4.240 4.340 -0.000 0.000 0.208 71 R C 2.037 178.362 176.300 0.042 0.000 1.035 71 R CA 0.483 56.532 56.100 -0.086 0.000 1.004 71 R CB 0.065 30.258 30.300 -0.177 0.000 0.917 71 R HN 0.315 nan 8.270 nan 0.000 0.462 72 W N 0.881 122.182 121.300 0.002 0.000 2.381 72 W HA -0.045 4.615 4.660 0.000 0.000 0.301 72 W C 1.820 178.380 176.519 0.069 0.000 1.205 72 W CA 0.504 57.853 57.345 0.007 0.000 1.285 72 W CB -0.677 28.754 29.460 -0.048 0.000 1.133 72 W HN 0.053 nan 8.180 nan 0.000 0.521 73 I N 0.231 121.005 120.570 0.340 0.000 2.252 73 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 73 I C 2.509 178.769 176.117 0.239 0.000 1.102 73 I CA 1.393 62.879 61.300 0.310 0.000 1.385 73 I CB -0.747 37.449 38.000 0.327 0.000 1.064 73 I HN -0.122 nan 8.210 nan 0.000 0.414 74 K N 1.440 121.945 120.400 0.175 0.000 2.097 74 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 74 K C 2.220 178.897 176.600 0.128 0.000 1.049 74 K CA 1.421 57.786 56.287 0.131 0.000 0.933 74 K CB -0.070 32.480 32.500 0.084 0.000 0.717 74 K HN 0.309 nan 8.250 nan 0.000 0.442 75 A N 1.340 124.246 122.820 0.143 0.000 1.851 75 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 75 A C 2.307 179.960 177.584 0.114 0.000 1.195 75 A CA 2.198 54.311 52.037 0.126 0.000 0.622 75 A CB -1.063 18.032 19.000 0.159 0.000 0.831 75 A HN 0.474 nan 8.150 nan 0.000 0.444 76 A N 0.173 123.075 122.820 0.137 0.000 1.849 76 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 76 A C 2.009 179.661 177.584 0.113 0.000 1.225 76 A CA 1.830 53.935 52.037 0.114 0.000 0.653 76 A CB -0.965 18.116 19.000 0.134 0.000 0.844 76 A HN 0.453 nan 8.150 nan 0.000 0.453 77 I N 0.403 121.069 120.570 0.160 0.000 2.178 77 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 77 I C 2.063 178.246 176.117 0.110 0.000 1.019 77 I CA 2.554 63.953 61.300 0.165 0.000 1.294 77 I CB -1.524 36.601 38.000 0.209 0.000 0.996 77 I HN 0.416 nan 8.210 nan 0.000 0.415 78 D N 0.270 120.727 120.400 0.095 0.000 2.117 78 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 78 D C 2.336 178.669 176.300 0.055 0.000 0.987 78 D CA 1.032 55.073 54.000 0.069 0.000 0.829 78 D CB -0.286 40.551 40.800 0.062 0.000 0.961 78 D HN 0.202 nan 8.370 nan 0.000 0.460 79 V N 1.571 121.517 119.914 0.052 0.000 2.255 79 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 79 V C 2.598 178.713 176.094 0.035 0.000 1.051 79 V CA 1.270 63.593 62.300 0.037 0.000 1.018 79 V CB -0.478 31.363 31.823 0.030 0.000 0.641 79 V HN 0.203 nan 8.190 nan 0.000 0.445 80 I N -0.757 119.839 120.570 0.042 0.000 2.315 80 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 80 I C 1.383 177.524 176.117 0.040 0.000 1.125 80 I CA 1.248 62.571 61.300 0.039 0.000 1.392 80 I CB -0.233 37.796 38.000 0.048 0.000 1.065 80 I HN 0.479 nan 8.210 nan 0.000 0.424 81 E N 0.000 120.229 120.200 0.048 0.000 0.000 81 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 81 E CA 0.000 56.426 56.400 0.044 0.000 0.000 81 E CB 0.000 29.732 29.700 0.054 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000