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 1yvb_1_I DATA FIRST_RESID 6 DATA SEQUENCE RLLGAPVPVD ENDEGLQRAL QFAMAEYNRA SNDKYSSRVV RVISAKRQLV DATA SEQUENCE SGIKYILQVE IGRTTcPKSS GDLQScEFHD EPEMAKYTTc TFVVYSIPWL DATA SEQUENCE NQIKLLESKc Q 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.300 176.300 -0.000 0.000 0.893 6 R CA 0.000 56.100 56.100 0.000 0.000 0.921 6 R CB 0.000 30.300 30.300 0.000 0.000 0.687 7 L N 2.153 123.375 121.223 -0.001 0.000 2.334 7 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 7 L C -0.231 176.637 176.870 -0.003 0.000 1.036 7 L CA -1.408 53.431 54.840 -0.002 0.000 0.807 7 L CB 1.063 43.120 42.059 -0.003 0.000 1.231 7 L HN -0.235 nan 8.230 nan 0.000 0.438 8 L N 2.614 123.835 121.223 -0.003 0.000 2.455 8 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 8 L C 1.170 178.037 176.870 -0.005 0.000 1.174 8 L CA 0.873 55.712 54.840 -0.003 0.000 0.869 8 L CB 0.022 42.080 42.059 -0.002 0.000 1.130 8 L HN 0.876 nan 8.230 nan 0.000 0.474 9 G N 1.838 110.634 108.800 -0.006 0.000 2.136 9 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.242 9 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.242 9 G C 0.259 175.149 174.900 -0.015 0.000 0.989 9 G CA 0.080 45.174 45.100 -0.010 0.000 0.682 9 G HN 1.024 nan 8.290 nan 0.000 0.522 10 A N -0.183 122.629 122.820 -0.013 0.000 2.294 10 A HA 0.882 5.202 4.320 -0.000 0.000 0.330 10 A C -2.142 175.432 177.584 -0.016 0.000 1.133 10 A CA -1.589 50.440 52.037 -0.014 0.000 0.836 10 A CB 0.991 19.986 19.000 -0.008 0.000 1.190 10 A HN 0.097 nan 8.150 nan 0.000 0.492 11 P HA 0.222 nan 4.420 nan 0.000 0.264 11 P C -0.638 176.659 177.300 -0.004 0.000 1.193 11 P CA 0.314 63.405 63.100 -0.014 0.000 0.763 11 P CB 0.639 32.335 31.700 -0.008 0.000 0.810 12 V N 6.620 126.532 119.914 -0.003 0.000 2.919 12 V HA 0.287 4.407 4.120 -0.000 0.000 0.316 12 V C -1.494 174.613 176.094 0.021 0.000 1.077 12 V CA -2.366 59.939 62.300 0.007 0.000 0.977 12 V CB 1.913 33.739 31.823 0.005 0.000 1.039 12 V HN 0.437 nan 8.190 nan 0.000 0.441 13 P HA -0.106 nan 4.420 nan 0.000 0.208 13 P C 0.068 177.400 177.300 0.053 0.000 1.180 13 P CA 1.949 65.071 63.100 0.036 0.000 0.935 13 P CB 0.064 31.782 31.700 0.029 0.000 0.785 14 V N -0.804 119.141 119.914 0.052 0.000 3.436 14 V HA -0.163 3.957 4.120 -0.000 0.000 0.491 14 V C -0.291 175.844 176.094 0.068 0.000 0.682 14 V CA -0.067 62.276 62.300 0.071 0.000 2.037 14 V CB -0.701 31.186 31.823 0.107 0.000 2.477 14 V HN 0.262 nan 8.190 nan 0.000 0.505 15 D N 4.494 124.929 120.400 0.058 0.000 2.382 15 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 15 D C 1.153 177.484 176.300 0.051 0.000 1.146 15 D CA 0.489 54.517 54.000 0.048 0.000 0.897 15 D CB 1.340 42.163 40.800 0.038 0.000 1.197 15 D HN 0.785 nan 8.370 nan 0.000 0.432 16 E N 0.665 120.890 120.200 0.041 0.000 2.118 16 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 16 E C 1.276 177.895 176.600 0.031 0.000 0.992 16 E CA 0.905 57.327 56.400 0.037 0.000 0.804 16 E CB -0.021 29.697 29.700 0.030 0.000 0.741 16 E HN 0.467 nan 8.360 nan 0.000 0.458 17 N N 1.409 120.127 118.700 0.029 0.000 2.434 17 N HA -0.095 4.645 4.740 -0.000 0.000 0.196 17 N C -0.462 175.064 175.510 0.027 0.000 1.183 17 N CA 0.266 53.330 53.050 0.024 0.000 0.849 17 N CB -0.129 38.371 38.487 0.021 0.000 0.992 17 N HN 0.012 nan 8.380 nan 0.000 0.460 18 D N 2.524 122.946 120.400 0.038 0.000 2.356 18 D HA -0.068 4.572 4.640 -0.000 0.000 0.272 18 D C 1.537 177.857 176.300 0.033 0.000 1.337 18 D CA -0.179 53.851 54.000 0.050 0.000 0.970 18 D CB 0.718 41.569 40.800 0.085 0.000 1.092 18 D HN 0.137 nan 8.370 nan 0.000 0.516 19 E N 2.884 123.100 120.200 0.028 0.000 2.136 19 E HA -0.275 4.075 4.350 -0.000 0.000 0.202 19 E C 1.979 178.580 176.600 0.002 0.000 1.019 19 E CA 1.592 58.000 56.400 0.014 0.000 0.819 19 E CB -1.100 28.612 29.700 0.019 0.000 0.739 19 E HN 0.589 nan 8.360 nan 0.000 0.458 20 G N 1.566 110.388 108.800 0.037 0.000 2.432 20 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 20 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 20 G C 1.668 176.490 174.900 -0.129 0.000 1.135 20 G CA 0.841 45.969 45.100 0.047 0.000 0.767 20 G HN 0.294 nan 8.290 nan 0.000 0.550 21 L N -0.498 120.655 121.223 -0.116 0.000 2.023 21 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 21 L C 3.041 179.775 176.870 -0.226 0.000 1.073 21 L CA 1.323 55.990 54.840 -0.288 0.000 0.745 21 L CB -0.367 41.662 42.059 -0.050 0.000 0.900 21 L HN 0.256 nan 8.230 nan 0.000 0.435 22 Q N -0.345 119.395 119.800 -0.101 0.000 2.047 22 Q HA -0.350 3.990 4.340 -0.000 0.000 0.211 22 Q C 2.283 178.233 176.000 -0.082 0.000 1.005 22 Q CA 2.590 58.354 55.803 -0.065 0.000 0.866 22 Q CB -0.351 28.369 28.738 -0.029 0.000 0.938 22 Q HN 0.393 nan 8.270 nan 0.000 0.414 23 R N -0.031 120.416 120.500 -0.088 0.000 2.117 23 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 23 R C 2.124 178.367 176.300 -0.096 0.000 1.143 23 R CA 1.361 57.418 56.100 -0.072 0.000 0.968 23 R CB -0.272 29.991 30.300 -0.062 0.000 0.863 23 R HN 0.307 nan 8.270 nan 0.000 0.444 24 A N 1.087 123.760 122.820 -0.244 0.000 1.873 24 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 24 A C 2.145 179.660 177.584 -0.116 0.000 1.186 24 A CA 1.218 53.074 52.037 -0.302 0.000 0.616 24 A CB -0.612 17.847 19.000 -0.901 0.000 0.823 24 A HN 0.443 nan 8.150 nan 0.000 0.442 25 L N -0.784 120.362 121.223 -0.128 0.000 1.976 25 L HA -0.261 4.079 4.340 -0.000 0.000 0.209 25 L C 2.800 179.623 176.870 -0.079 0.000 1.071 25 L CA 2.361 57.159 54.840 -0.070 0.000 0.746 25 L CB -0.570 41.473 42.059 -0.027 0.000 0.890 25 L HN 0.650 nan 8.230 nan 0.000 0.432 26 Q N -0.549 119.221 119.800 -0.049 0.000 2.028 26 Q HA -0.369 3.971 4.340 -0.000 0.000 0.213 26 Q C 2.092 178.067 176.000 -0.042 0.000 1.017 26 Q CA 3.143 58.923 55.803 -0.038 0.000 0.875 26 Q CB -0.636 28.095 28.738 -0.013 0.000 0.962 26 Q HN 0.527 nan 8.270 nan 0.000 0.413 27 F N 0.351 120.225 119.950 -0.128 0.000 2.065 27 F HA -0.280 4.247 4.527 0.000 0.000 0.298 27 F C 2.039 177.739 175.800 -0.167 0.000 1.112 27 F CA 1.998 59.925 58.000 -0.122 0.000 1.212 27 F CB -0.963 37.972 39.000 -0.109 0.000 0.975 27 F HN 0.245 nan 8.300 nan 0.000 0.476 28 A N 0.907 123.612 122.820 -0.192 0.000 1.859 28 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 28 A C 2.308 179.522 177.584 -0.617 0.000 1.209 28 A CA 2.321 54.052 52.037 -0.511 0.000 0.639 28 A CB -1.083 17.511 19.000 -0.676 0.000 0.835 28 A HN 0.497 nan 8.150 nan 0.000 0.450 29 M N -0.567 118.744 119.600 -0.481 0.000 2.073 29 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 29 M C 2.524 178.713 176.300 -0.185 0.000 1.070 29 M CA 1.945 57.058 55.300 -0.312 0.000 1.103 29 M CB -1.568 30.918 32.600 -0.191 0.000 1.321 29 M HN 0.515 nan 8.290 nan 0.000 0.405 30 A N -0.563 122.133 122.820 -0.207 0.000 1.948 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 30 A C 1.950 179.414 177.584 -0.201 0.000 1.177 30 A CA 2.170 54.104 52.037 -0.172 0.000 0.636 30 A CB -0.823 18.070 19.000 -0.179 0.000 0.815 30 A HN 0.548 nan 8.150 nan 0.000 0.449 31 E N -2.098 117.884 120.200 -0.362 0.000 2.515 31 E HA -0.103 4.247 4.350 -0.000 0.000 0.201 31 E C 1.084 177.613 176.600 -0.119 0.000 1.071 31 E CA 0.962 57.150 56.400 -0.353 0.000 0.880 31 E CB -0.376 28.956 29.700 -0.614 0.000 0.828 31 E HN 0.783 nan 8.360 nan 0.000 0.540 32 Y N -0.955 119.219 120.300 -0.210 0.000 2.740 32 Y HA 0.169 4.719 4.550 -0.000 0.000 0.257 32 Y C 1.685 177.554 175.900 -0.052 0.000 1.064 32 Y CA 0.240 58.280 58.100 -0.100 0.000 1.351 32 Y CB -0.091 38.316 38.460 -0.088 0.000 1.439 32 Y HN -0.035 nan 8.280 nan 0.000 0.488 33 N N 1.169 120.109 118.700 0.400 0.000 2.137 33 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 33 N C 1.644 177.180 175.510 0.043 0.000 1.017 33 N CA 1.721 54.908 53.050 0.228 0.000 0.859 33 N CB -0.369 38.183 38.487 0.109 0.000 1.002 33 N HN 0.465 nan 8.380 nan 0.000 0.428 34 R N 0.480 120.969 120.500 -0.017 0.000 2.092 34 R HA 0.081 4.421 4.340 -0.000 0.000 0.231 34 R C 2.093 178.345 176.300 -0.081 0.000 1.119 34 R CA 1.104 57.171 56.100 -0.056 0.000 0.970 34 R CB -0.171 30.083 30.300 -0.077 0.000 0.864 34 R HN 0.196 nan 8.270 nan 0.000 0.440 35 A N 0.784 123.528 122.820 -0.127 0.000 2.016 35 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 35 A C 1.290 178.768 177.584 -0.177 0.000 1.162 35 A CA 0.319 52.263 52.037 -0.155 0.000 0.662 35 A CB -0.064 18.818 19.000 -0.197 0.000 0.812 35 A HN 0.252 nan 8.150 nan 0.000 0.450 36 S N -0.423 115.148 115.700 -0.214 0.000 2.579 36 S HA 0.105 4.575 4.470 -0.000 0.000 0.275 36 S C 0.843 175.403 174.600 -0.066 0.000 1.345 36 S CA -0.297 57.808 58.200 -0.158 0.000 1.031 36 S CB 0.405 63.548 63.200 -0.095 0.000 0.892 36 S HN 0.425 nan 8.310 nan 0.000 0.529 37 N N 1.135 119.811 118.700 -0.041 0.000 2.282 37 N HA 0.051 4.791 4.740 -0.000 0.000 0.185 37 N C -0.500 175.007 175.510 -0.006 0.000 1.099 37 N CA 0.031 53.066 53.050 -0.025 0.000 0.878 37 N CB -0.067 38.405 38.487 -0.025 0.000 0.993 37 N HN 0.814 nan 8.380 nan 0.000 0.481 38 D N 1.161 121.573 120.400 0.021 0.000 2.458 38 D HA -0.027 4.613 4.640 -0.000 0.000 0.243 38 D C 0.960 177.276 176.300 0.027 0.000 1.146 38 D CA 0.182 54.212 54.000 0.052 0.000 0.877 38 D CB 0.907 41.773 40.800 0.111 0.000 1.176 38 D HN -0.232 nan 8.370 nan 0.000 0.461 39 K N 2.647 123.029 120.400 -0.030 0.000 2.442 39 K HA -0.086 4.234 4.320 -0.000 0.000 0.198 39 K C -0.175 176.292 176.600 -0.222 0.000 1.042 39 K CA 0.462 56.661 56.287 -0.145 0.000 0.958 39 K CB -0.302 32.060 32.500 -0.231 0.000 0.766 39 K HN 0.509 nan 8.250 nan 0.000 0.474 40 Y N 0.892 121.214 120.300 0.036 0.000 2.330 40 Y HA 0.088 4.638 4.550 -0.000 0.000 0.336 40 Y C 0.672 176.583 175.900 0.019 0.000 1.036 40 Y CA -1.198 56.926 58.100 0.040 0.000 1.125 40 Y CB 1.175 39.706 38.460 0.118 0.000 1.194 40 Y HN -0.120 nan 8.280 nan 0.000 0.469 41 S N 1.477 117.262 115.700 0.143 0.000 2.565 41 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 41 S C -0.017 174.592 174.600 0.015 0.000 1.309 41 S CA -0.810 57.427 58.200 0.062 0.000 1.043 41 S CB 1.007 64.209 63.200 0.003 0.000 0.939 41 S HN 0.531 nan 8.310 nan 0.000 0.504 42 S N 2.003 117.715 115.700 0.020 0.000 2.719 42 S HA 0.844 5.314 4.470 -0.000 0.000 0.285 42 S C 0.048 174.591 174.600 -0.095 0.000 1.137 42 S CA -1.053 57.116 58.200 -0.052 0.000 1.012 42 S CB 0.830 64.011 63.200 -0.032 0.000 1.134 42 S HN 1.001 nan 8.310 nan 0.000 0.544 43 R N -1.076 119.398 120.500 -0.044 0.000 2.828 43 R HA 0.412 4.752 4.340 -0.000 0.000 0.280 43 R C -2.417 174.013 176.300 0.216 0.000 1.020 43 R CA -0.685 55.411 56.100 -0.005 0.000 0.855 43 R CB 0.159 30.381 30.300 -0.129 0.000 1.278 43 R HN 0.407 nan 8.270 nan 0.000 0.495 44 V N 2.516 122.535 119.914 0.176 0.000 2.607 44 V HA 0.169 4.289 4.120 -0.000 0.000 0.289 44 V C 1.134 177.354 176.094 0.210 0.000 1.053 44 V CA -0.354 62.047 62.300 0.169 0.000 0.996 44 V CB 1.571 33.458 31.823 0.106 0.000 0.995 44 V HN 0.685 nan 8.190 nan 0.000 0.476 45 V N 4.229 124.206 119.914 0.105 0.000 2.599 45 V HA 0.147 4.267 4.120 -0.000 0.000 0.245 45 V C 0.685 176.791 176.094 0.019 0.000 1.046 45 V CA 1.363 63.666 62.300 0.006 0.000 1.065 45 V CB -0.431 31.317 31.823 -0.124 0.000 0.703 45 V HN 1.057 nan 8.190 nan 0.000 0.464 46 R N -0.552 119.962 120.500 0.024 0.000 2.825 46 R HA 0.456 4.796 4.340 -0.000 0.000 0.274 46 R C -1.535 174.780 176.300 0.025 0.000 1.026 46 R CA -0.692 55.419 56.100 0.019 0.000 0.867 46 R CB 1.567 31.864 30.300 -0.005 0.000 1.268 46 R HN -0.073 nan 8.270 nan 0.000 0.491 47 V N 1.199 121.130 119.914 0.028 0.000 2.334 47 V HA 0.382 4.502 4.120 -0.000 0.000 0.267 47 V C 1.213 177.320 176.094 0.023 0.000 1.040 47 V CA -0.536 61.784 62.300 0.035 0.000 0.866 47 V CB 0.459 32.309 31.823 0.045 0.000 1.019 47 V HN 0.823 nan 8.190 nan 0.000 0.468 48 I N 3.806 124.385 120.570 0.016 0.000 2.110 48 I HA -0.016 4.154 4.170 -0.000 0.000 0.236 48 I C 1.103 177.229 176.117 0.014 0.000 1.068 48 I CA 1.701 63.005 61.300 0.007 0.000 1.333 48 I CB -0.089 37.909 38.000 -0.004 0.000 1.054 48 I HN 0.900 nan 8.210 nan 0.000 0.402 49 S N 0.320 116.033 115.700 0.021 0.000 2.737 49 S HA 0.788 5.258 4.470 -0.000 0.000 0.269 49 S C -0.642 173.986 174.600 0.047 0.000 1.150 49 S CA -0.878 57.339 58.200 0.029 0.000 1.077 49 S CB 1.391 64.603 63.200 0.019 0.000 1.075 49 S HN 0.285 nan 8.310 nan 0.000 0.476 50 A N 3.433 126.290 122.820 0.062 0.000 2.324 50 A HA 0.881 5.201 4.320 -0.000 0.000 0.330 50 A C -0.352 177.288 177.584 0.093 0.000 1.165 50 A CA -0.814 51.279 52.037 0.092 0.000 0.813 50 A CB 1.084 20.148 19.000 0.108 0.000 1.197 50 A HN 0.778 nan 8.150 nan 0.000 0.484 51 K N 0.712 121.178 120.400 0.108 0.000 2.464 51 K HA 0.562 4.882 4.320 -0.000 0.000 0.253 51 K C -0.812 175.841 176.600 0.089 0.000 0.933 51 K CA -0.668 55.667 56.287 0.081 0.000 0.801 51 K CB 2.953 35.482 32.500 0.049 0.000 1.271 51 K HN 0.733 nan 8.250 nan 0.000 0.430 52 R N 2.186 122.707 120.500 0.035 0.000 2.480 52 R HA 0.211 4.551 4.340 -0.000 0.000 0.306 52 R C -1.278 174.963 176.300 -0.098 0.000 0.958 52 R CA -0.472 55.579 56.100 -0.081 0.000 0.861 52 R CB 1.608 31.847 30.300 -0.103 0.000 1.171 52 R HN 0.640 nan 8.270 nan 0.000 0.445 53 Q N 4.759 124.476 119.800 -0.138 0.000 2.312 53 Q HA 0.317 4.657 4.340 -0.000 0.000 0.263 53 Q C -1.244 174.691 176.000 -0.109 0.000 0.995 53 Q CA -0.768 54.978 55.803 -0.095 0.000 0.853 53 Q CB 1.694 30.388 28.738 -0.074 0.000 1.300 53 Q HN 0.595 nan 8.270 nan 0.000 0.448 54 L N 5.484 126.670 121.223 -0.061 0.000 2.305 54 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 54 L C -0.201 176.666 176.870 -0.005 0.000 1.085 54 L CA -0.113 54.711 54.840 -0.027 0.000 0.813 54 L CB 0.992 43.049 42.059 -0.004 0.000 1.157 54 L HN 0.749 nan 8.230 nan 0.000 0.436 55 V N 0.963 120.899 119.914 0.036 0.000 4.247 55 V HA 0.363 4.483 4.120 -0.000 0.000 0.311 55 V C 0.081 176.277 176.094 0.170 0.000 1.570 55 V CA -0.587 61.744 62.300 0.051 0.000 0.886 55 V CB 1.366 33.167 31.823 -0.036 0.000 1.146 55 V HN 0.607 nan 8.190 nan 0.000 0.470 56 S N 0.987 116.818 115.700 0.218 0.000 4.183 56 S HA 0.619 5.089 4.470 -0.000 0.000 0.195 56 S C 0.238 175.139 174.600 0.501 0.000 1.421 56 S CA 0.872 59.320 58.200 0.414 0.000 0.920 56 S CB -1.748 61.663 63.200 0.351 0.000 1.525 56 S HN 2.280 nan 8.310 nan 0.000 0.447 57 G N 2.201 111.274 108.800 0.455 0.000 2.298 57 G HA2 0.056 4.016 3.960 -0.000 0.000 0.309 57 G HA3 0.056 4.016 3.960 -0.000 0.000 0.309 57 G C -1.697 173.310 174.900 0.178 0.000 1.279 57 G CA -0.693 44.493 45.100 0.143 0.000 1.042 57 G HN 0.456 nan 8.290 nan 0.000 0.480 58 I N 0.615 121.243 120.570 0.098 0.000 2.530 58 I HA 0.672 4.842 4.170 -0.000 0.000 0.297 58 I C 0.160 176.255 176.117 -0.037 0.000 1.011 58 I CA -0.654 60.619 61.300 -0.045 0.000 1.107 58 I CB 2.142 40.041 38.000 -0.169 0.000 1.285 58 I HN 0.622 nan 8.210 nan 0.000 0.436 59 K N 4.821 125.089 120.400 -0.220 0.000 2.345 59 K HA 0.595 4.915 4.320 -0.000 0.000 0.255 59 K C -1.850 174.578 176.600 -0.287 0.000 0.934 59 K CA -0.658 55.552 56.287 -0.128 0.000 0.801 59 K CB 1.414 33.838 32.500 -0.126 0.000 1.137 59 K HN 0.466 nan 8.250 nan 0.000 0.424 60 Y N 2.872 123.222 120.300 0.084 0.000 2.468 60 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 60 Y C -0.014 175.942 175.900 0.094 0.000 1.021 60 Y CA -0.915 57.234 58.100 0.082 0.000 1.079 60 Y CB 1.748 40.262 38.460 0.091 0.000 1.226 60 Y HN 0.297 nan 8.280 nan 0.000 0.460 61 I N 4.541 125.255 120.570 0.241 0.000 2.448 61 I HA 0.309 4.479 4.170 -0.000 0.000 0.281 61 I C -1.321 174.893 176.117 0.162 0.000 1.027 61 I CA -0.423 60.978 61.300 0.169 0.000 1.111 61 I CB 1.054 39.112 38.000 0.097 0.000 1.236 61 I HN 0.364 nan 8.210 nan 0.000 0.452 62 L N 6.041 127.372 121.223 0.180 0.000 2.322 62 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 62 L C -0.234 176.668 176.870 0.053 0.000 1.036 62 L CA -0.499 54.431 54.840 0.149 0.000 0.807 62 L CB 1.313 43.525 42.059 0.255 0.000 1.226 62 L HN 0.427 nan 8.230 nan 0.000 0.433 63 Q N 2.595 122.413 119.800 0.032 0.000 2.394 63 Q HA 0.593 4.933 4.340 -0.000 0.000 0.261 63 Q C -1.295 174.700 176.000 -0.008 0.000 1.023 63 Q CA -0.407 55.385 55.803 -0.018 0.000 0.720 63 Q CB 1.707 30.439 28.738 -0.009 0.000 1.241 63 Q HN 0.456 nan 8.270 nan 0.000 0.483 64 V N -0.139 119.753 119.914 -0.038 0.000 3.078 64 V HA 0.704 4.824 4.120 -0.000 0.000 0.311 64 V C -0.883 175.198 176.094 -0.023 0.000 1.138 64 V CA -0.978 61.321 62.300 -0.001 0.000 1.007 64 V CB 2.352 34.214 31.823 0.066 0.000 1.045 64 V HN 0.681 nan 8.190 nan 0.000 0.432 65 E N 2.464 122.665 120.200 0.002 0.000 2.134 65 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 65 E C -0.824 175.799 176.600 0.039 0.000 0.959 65 E CA -0.674 55.731 56.400 0.010 0.000 0.783 65 E CB 1.670 31.369 29.700 -0.001 0.000 1.095 65 E HN 0.854 nan 8.360 nan 0.000 0.399 66 I N 2.450 123.044 120.570 0.040 0.000 2.676 66 I HA 0.766 4.936 4.170 -0.000 0.000 0.309 66 I C -0.371 175.777 176.117 0.052 0.000 0.990 66 I CA -0.307 61.024 61.300 0.051 0.000 1.168 66 I CB 1.528 39.511 38.000 -0.029 0.000 1.343 66 I HN 0.574 nan 8.210 nan 0.000 0.482 67 G N 5.168 114.073 108.800 0.175 0.000 2.690 67 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 67 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 67 G C -1.547 173.589 174.900 0.393 0.000 1.399 67 G CA -0.973 44.192 45.100 0.108 0.000 0.890 67 G HN 0.665 nan 8.290 nan 0.000 0.485 68 R N 0.242 120.813 120.500 0.120 0.000 2.297 68 R HA 0.540 4.880 4.340 -0.000 0.000 0.308 68 R C 0.012 176.235 176.300 -0.128 0.000 1.029 68 R CA -0.346 55.778 56.100 0.040 0.000 0.929 68 R CB 1.624 31.975 30.300 0.085 0.000 1.046 68 R HN 0.480 nan 8.270 nan 0.000 0.461 69 T N -0.216 114.119 114.554 -0.365 0.000 2.944 69 T HA 0.107 4.457 4.350 -0.000 0.000 0.284 69 T C 0.785 175.039 174.700 -0.744 0.000 1.010 69 T CA -0.592 61.134 62.100 -0.623 0.000 1.025 69 T CB 1.218 69.699 68.868 -0.645 0.000 1.079 69 T HN 0.656 nan 8.240 nan 0.000 0.516 70 T N 0.838 114.874 114.554 -0.864 0.000 3.820 70 T HA 0.382 4.732 4.350 -0.000 0.000 0.224 70 T C 0.081 174.740 174.700 -0.069 0.000 0.869 70 T CA -0.595 61.052 62.100 -0.755 0.000 0.932 70 T CB -1.693 66.833 68.868 -0.569 0.000 1.259 70 T HN 0.442 nan 8.240 nan 0.000 0.676 71 c N 2.351 121.037 118.600 0.143 0.000 3.171 71 c HA 0.771 5.341 4.570 -0.000 0.000 0.308 71 c C -2.281 171.882 174.090 0.121 0.000 1.334 71 c CA -1.691 54.705 56.329 0.112 0.000 1.473 71 c CB 2.607 45.099 42.510 -0.029 0.000 1.866 71 c HN 0.476 nan 8.230 nan 0.000 0.465 72 P HA 0.214 nan 4.420 nan 0.000 0.282 72 P C -1.263 176.012 177.300 -0.042 0.000 1.287 72 P CA -0.177 62.879 63.100 -0.074 0.000 0.792 72 P CB 0.491 32.147 31.700 -0.073 0.000 1.163 73 K N 1.154 121.523 120.400 -0.051 0.000 2.081 73 K HA 0.067 4.387 4.320 -0.000 0.000 0.230 73 K C 1.268 177.848 176.600 -0.033 0.000 1.199 73 K CA 0.574 56.841 56.287 -0.033 0.000 1.130 73 K CB -1.488 30.991 32.500 -0.035 0.000 1.386 73 K HN 0.731 nan 8.250 nan 0.000 0.280 74 S N 0.045 115.726 115.700 -0.032 0.000 1.728 74 S HA -0.346 4.124 4.470 -0.000 0.000 0.226 74 S C 0.995 175.577 174.600 -0.032 0.000 0.868 74 S CA 1.731 59.912 58.200 -0.033 0.000 1.531 74 S CB -1.854 61.327 63.200 -0.032 0.000 2.005 74 S HN 0.558 nan 8.310 nan 0.000 0.534 75 S N 2.839 118.520 115.700 -0.032 0.000 3.355 75 S HA 0.269 4.739 4.470 -0.000 0.000 0.129 75 S C 1.158 175.740 174.600 -0.029 0.000 0.284 75 S CA 1.141 59.323 58.200 -0.030 0.000 1.408 75 S CB -1.912 61.267 63.200 -0.035 0.000 0.655 75 S HN 1.688 nan 8.310 nan 0.000 0.209 76 G N 0.073 108.856 108.800 -0.028 0.000 2.861 76 G HA2 0.320 4.280 3.960 -0.000 0.000 0.140 76 G HA3 0.320 4.280 3.960 -0.000 0.000 0.140 76 G C 0.170 175.055 174.900 -0.025 0.000 1.440 76 G CA 0.595 45.679 45.100 -0.027 0.000 0.907 76 G HN 0.451 nan 8.290 nan 0.000 0.686 77 D N -1.509 118.874 120.400 -0.027 0.000 2.573 77 D HA 0.086 4.726 4.640 -0.000 0.000 0.118 77 D C 0.301 176.585 176.300 -0.027 0.000 1.480 77 D CA 0.468 54.453 54.000 -0.025 0.000 1.470 77 D CB 0.366 41.152 40.800 -0.023 0.000 2.083 77 D HN 0.645 nan 8.370 nan 0.000 0.220 78 L N 1.738 122.942 121.223 -0.032 0.000 3.266 78 L HA -0.136 4.203 4.340 -0.000 0.000 0.514 78 L C -1.363 175.490 176.870 -0.028 0.000 1.298 78 L CA 1.000 55.819 54.840 -0.035 0.000 0.913 78 L CB -1.454 40.585 42.059 -0.034 0.000 1.885 78 L HN 0.673 nan 8.230 nan 0.000 0.735 79 Q N 1.148 120.933 119.800 -0.026 0.000 2.418 79 Q HA -0.077 4.263 4.340 -0.000 0.000 0.226 79 Q C -1.316 174.658 176.000 -0.042 0.000 1.137 79 Q CA 0.801 56.585 55.803 -0.031 0.000 0.438 79 Q CB -0.491 28.227 28.738 -0.032 0.000 0.561 79 Q HN 0.611 nan 8.270 nan 0.000 0.320 80 S N 4.522 120.198 115.700 -0.040 0.000 2.488 80 S HA 0.473 4.943 4.470 -0.000 0.000 0.310 80 S C 0.685 175.246 174.600 -0.066 0.000 1.093 80 S CA -0.447 57.721 58.200 -0.052 0.000 1.129 80 S CB 0.456 63.640 63.200 -0.028 0.000 0.989 80 S HN 0.630 nan 8.310 nan 0.000 0.479 81 c N 2.905 121.444 118.600 -0.103 0.000 2.238 81 c HA 0.366 4.936 4.570 -0.000 0.000 0.239 81 c C 1.001 175.006 174.090 -0.141 0.000 2.797 81 c CA -0.513 55.742 56.329 -0.123 0.000 1.734 81 c CB -0.789 41.631 42.510 -0.151 0.000 1.903 81 c HN 0.757 nan 8.230 nan 0.000 0.497 82 E N -1.877 118.204 120.200 -0.198 0.000 2.383 82 E HA 0.540 4.890 4.350 -0.000 0.000 0.275 82 E C -1.393 175.021 176.600 -0.311 0.000 0.918 82 E CA -0.375 55.928 56.400 -0.161 0.000 0.764 82 E CB 1.153 30.816 29.700 -0.062 0.000 1.252 82 E HN 0.377 nan 8.360 nan 0.000 0.449 83 F N 1.441 121.335 119.950 -0.093 0.000 2.410 83 F HA 0.131 4.658 4.527 -0.000 0.000 0.334 83 F C 1.166 176.875 175.800 -0.152 0.000 1.134 83 F CA -0.029 57.892 58.000 -0.131 0.000 1.227 83 F CB 0.571 39.556 39.000 -0.026 0.000 1.194 83 F HN 0.317 nan 8.300 nan 0.000 0.571 84 H N 1.729 120.798 119.070 -0.001 0.000 3.001 84 H HA -0.090 4.466 4.556 -0.000 0.000 0.334 84 H C 0.729 176.084 175.328 0.044 0.000 1.034 84 H CA 0.599 56.613 56.048 -0.056 0.000 1.420 84 H CB 0.678 30.349 29.762 -0.152 0.000 1.405 84 H HN 0.671 nan 8.280 nan 0.000 0.593 85 D N 1.890 122.383 120.400 0.155 0.000 2.178 85 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 85 D C -0.221 176.146 176.300 0.111 0.000 0.980 85 D CA 1.146 55.216 54.000 0.118 0.000 0.842 85 D CB 0.470 41.317 40.800 0.079 0.000 0.948 85 D HN 0.361 nan 8.370 nan 0.000 0.472 86 E N -0.052 120.206 120.200 0.098 0.000 2.109 86 E HA 0.295 4.645 4.350 -0.000 0.000 0.278 86 E C -2.342 174.309 176.600 0.086 0.000 0.954 86 E CA -2.907 53.534 56.400 0.068 0.000 0.779 86 E CB 1.567 31.284 29.700 0.028 0.000 1.093 86 E HN 0.065 nan 8.360 nan 0.000 0.401 87 P HA 0.033 nan 4.420 nan 0.000 0.259 87 P C -0.062 177.291 177.300 0.089 0.000 1.635 87 P CA 0.518 63.710 63.100 0.152 0.000 1.199 87 P CB 0.136 31.917 31.700 0.134 0.000 1.850 88 E N 0.307 120.538 120.200 0.052 0.000 1.570 88 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 88 E C 0.531 177.114 176.600 -0.029 0.000 0.858 88 E CA -0.014 56.397 56.400 0.017 0.000 1.097 88 E CB -0.945 28.760 29.700 0.008 0.000 3.858 88 E HN 0.199 nan 8.360 nan 0.000 0.680 89 M N 1.657 121.216 119.600 -0.068 0.000 2.538 89 M HA 0.474 4.954 4.480 -0.000 0.000 0.259 89 M C 1.861 178.069 176.300 -0.153 0.000 1.217 89 M CA 1.536 56.712 55.300 -0.206 0.000 1.131 89 M CB 0.699 33.065 32.600 -0.389 0.000 1.382 89 M HN 0.192 nan 8.290 nan 0.000 0.520 90 A N -0.071 122.729 122.820 -0.033 0.000 2.119 90 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 90 A C 1.045 178.522 177.584 -0.177 0.000 1.152 90 A CA 0.371 52.364 52.037 -0.074 0.000 0.708 90 A CB -0.656 18.314 19.000 -0.050 0.000 0.805 90 A HN 0.535 nan 8.150 nan 0.000 0.460 91 K N -0.200 120.177 120.400 -0.038 0.000 3.491 91 K HA -0.231 4.089 4.320 -0.000 0.000 0.271 91 K C -1.067 175.539 176.600 0.010 0.000 0.852 91 K CA 0.378 56.671 56.287 0.010 0.000 0.651 91 K CB -1.610 30.897 32.500 0.012 0.000 1.568 91 K HN 0.633 nan 8.250 nan 0.000 0.452 92 Y N -0.126 120.186 120.300 0.020 0.000 2.757 92 Y HA -0.054 4.496 4.550 -0.000 0.000 0.344 92 Y C 1.496 177.391 175.900 -0.009 0.000 1.263 92 Y CA 1.055 59.145 58.100 -0.016 0.000 1.493 92 Y CB 0.739 39.154 38.460 -0.074 0.000 1.342 92 Y HN 0.294 nan 8.280 nan 0.000 0.627 93 T N 0.172 114.814 114.554 0.146 0.000 2.677 93 T HA 0.459 4.809 4.350 -0.000 0.000 0.305 93 T C -1.417 173.306 174.700 0.040 0.000 1.569 93 T CA -0.797 61.348 62.100 0.076 0.000 0.984 93 T CB 0.804 69.709 68.868 0.062 0.000 1.629 93 T HN 0.521 nan 8.240 nan 0.000 0.494 94 T N 1.161 115.717 114.554 0.004 0.000 2.863 94 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 94 T C -0.651 173.997 174.700 -0.087 0.000 1.009 94 T CA -0.560 61.517 62.100 -0.038 0.000 0.989 94 T CB 0.866 69.713 68.868 -0.036 0.000 1.004 94 T HN 0.814 nan 8.240 nan 0.000 0.455 95 c N 1.920 120.408 118.600 -0.186 0.000 2.848 95 c HA 0.883 5.453 4.570 -0.000 0.000 0.317 95 c C 0.045 173.855 174.090 -0.467 0.000 1.260 95 c CA -0.896 55.219 56.329 -0.356 0.000 1.656 95 c CB 1.818 43.984 42.510 -0.573 0.000 2.174 95 c HN 1.011 nan 8.230 nan 0.000 0.479 96 T N 0.847 115.112 114.554 -0.482 0.000 2.864 96 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 96 T C -0.945 173.573 174.700 -0.303 0.000 1.011 96 T CA -0.179 61.733 62.100 -0.312 0.000 0.975 96 T CB 0.337 69.134 68.868 -0.118 0.000 0.962 96 T HN 0.316 nan 8.240 nan 0.000 0.448 97 F N 1.474 121.473 119.950 0.082 0.000 2.432 97 F HA 0.685 5.211 4.527 -0.000 0.000 0.329 97 F C 0.119 175.987 175.800 0.114 0.000 1.076 97 F CA -1.628 56.434 58.000 0.103 0.000 1.018 97 F CB 1.742 40.805 39.000 0.105 0.000 1.201 97 F HN 0.257 nan 8.300 nan 0.000 0.489 98 V N 3.653 123.777 119.914 0.349 0.000 2.443 98 V HA 0.307 4.427 4.120 -0.000 0.000 0.272 98 V C -0.675 175.578 176.094 0.264 0.000 1.002 98 V CA -0.612 61.837 62.300 0.248 0.000 0.840 98 V CB 1.310 33.231 31.823 0.164 0.000 1.042 98 V HN 0.531 nan 8.190 nan 0.000 0.446 99 V N 4.556 124.650 119.914 0.299 0.000 2.644 99 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 99 V C -0.729 175.568 176.094 0.339 0.000 1.053 99 V CA -0.637 61.841 62.300 0.298 0.000 0.987 99 V CB 1.807 33.789 31.823 0.266 0.000 1.006 99 V HN 0.701 nan 8.190 nan 0.000 0.472 100 Y N 3.544 123.889 120.300 0.075 0.000 2.349 100 Y HA 0.571 5.121 4.550 -0.000 0.000 0.324 100 Y C -0.162 175.695 175.900 -0.072 0.000 1.005 100 Y CA -1.067 57.039 58.100 0.010 0.000 1.240 100 Y CB 1.567 40.023 38.460 -0.006 0.000 1.117 100 Y HN 0.588 nan 8.280 nan 0.000 0.463 101 S N 6.749 122.410 115.700 -0.065 0.000 2.489 101 S HA 0.707 5.177 4.470 -0.000 0.000 0.291 101 S C -0.677 173.624 174.600 -0.499 0.000 1.151 101 S CA -0.557 57.463 58.200 -0.301 0.000 1.082 101 S CB 0.242 63.382 63.200 -0.100 0.000 1.019 101 S HN 0.592 nan 8.310 nan 0.000 0.492 102 I N 7.304 127.469 120.570 -0.675 0.000 2.750 102 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 102 I C -1.568 174.072 176.117 -0.794 0.000 1.206 102 I CA -2.086 58.645 61.300 -0.949 0.000 1.101 102 I CB 1.717 39.116 38.000 -1.001 0.000 1.431 102 I HN 0.523 nan 8.210 nan 0.000 0.551 103 P HA -0.208 nan 4.420 nan 0.000 0.216 103 P C 1.283 178.502 177.300 -0.135 0.000 1.154 103 P CA 1.866 64.825 63.100 -0.235 0.000 0.865 103 P CB -0.160 31.508 31.700 -0.053 0.000 0.789 104 W N 0.035 121.311 121.300 -0.040 0.000 2.982 104 W HA 0.197 4.857 4.660 0.000 0.000 0.239 104 W C 0.809 177.306 176.519 -0.038 0.000 1.303 104 W CA 0.157 57.483 57.345 -0.031 0.000 1.448 104 W CB -1.200 28.247 29.460 -0.020 0.000 1.133 104 W HN -0.144 nan 8.180 nan 0.000 0.698 105 L N 1.590 122.665 121.223 -0.248 0.000 3.429 105 L HA 0.157 4.497 4.340 -0.000 0.000 0.311 105 L C 0.657 177.417 176.870 -0.184 0.000 1.274 105 L CA -0.471 54.257 54.840 -0.187 0.000 1.037 105 L CB -0.796 41.101 42.059 -0.271 0.000 1.433 105 L HN -0.059 nan 8.230 nan 0.000 0.614 106 N N 3.036 121.636 118.700 -0.166 0.000 2.685 106 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 106 N C 0.174 175.575 175.510 -0.181 0.000 1.020 106 N CA 1.198 54.162 53.050 -0.143 0.000 0.762 106 N CB -0.471 37.969 38.487 -0.078 0.000 0.958 106 N HN 0.721 nan 8.380 nan 0.000 0.539 107 Q N -0.532 119.110 119.800 -0.263 0.000 2.416 107 Q HA 0.834 5.173 4.340 -0.000 0.000 0.279 107 Q C -0.520 175.259 176.000 -0.367 0.000 1.101 107 Q CA -0.898 54.739 55.803 -0.277 0.000 0.830 107 Q CB 2.656 31.238 28.738 -0.259 0.000 1.402 107 Q HN 0.295 nan 8.270 nan 0.000 0.445 108 I N -0.215 120.120 120.570 -0.391 0.000 2.787 108 I HA 0.470 4.640 4.170 -0.000 0.000 0.294 108 I C -1.899 173.947 176.117 -0.453 0.000 1.365 108 I CA -0.560 60.432 61.300 -0.513 0.000 1.029 108 I CB 2.285 39.840 38.000 -0.742 0.000 1.313 108 I HN 0.771 nan 8.210 nan 0.000 0.431 109 K N 5.456 125.688 120.400 -0.279 0.000 2.349 109 K HA 0.648 4.968 4.320 -0.000 0.000 0.243 109 K C -1.628 175.098 176.600 0.210 0.000 1.058 109 K CA -0.917 55.372 56.287 0.003 0.000 0.871 109 K CB 2.194 34.722 32.500 0.046 0.000 1.337 109 K HN 0.402 nan 8.250 nan 0.000 0.469 110 L N 1.682 123.073 121.223 0.280 0.000 2.462 110 L HA 0.285 4.625 4.340 -0.000 0.000 0.255 110 L C -0.122 176.870 176.870 0.204 0.000 1.076 110 L CA -0.003 55.006 54.840 0.281 0.000 0.920 110 L CB 0.376 42.588 42.059 0.255 0.000 1.214 110 L HN 0.719 nan 8.230 nan 0.000 0.472 111 L N 0.785 122.128 121.223 0.200 0.000 2.017 111 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 111 L C 0.863 177.816 176.870 0.138 0.000 1.073 111 L CA 1.154 56.087 54.840 0.156 0.000 0.745 111 L CB 0.054 42.196 42.059 0.138 0.000 0.894 111 L HN 0.680 nan 8.230 nan 0.000 0.432 112 E N -0.333 119.967 120.200 0.167 0.000 2.304 112 E HA 0.202 4.552 4.350 -0.000 0.000 0.277 112 E C -1.276 175.461 176.600 0.228 0.000 0.898 112 E CA -0.128 56.365 56.400 0.154 0.000 0.764 112 E CB 2.096 31.860 29.700 0.107 0.000 1.216 112 E HN -0.045 nan 8.360 nan 0.000 0.419 113 S N 4.654 120.486 115.700 0.219 0.000 2.293 113 S HA 0.314 4.784 4.470 -0.000 0.000 0.154 113 S C -0.967 173.721 174.600 0.147 0.000 1.602 113 S CA -0.816 57.570 58.200 0.309 0.000 1.260 113 S CB 0.457 64.004 63.200 0.578 0.000 1.270 113 S HN 0.422 nan 8.310 nan 0.000 0.416 114 K N 2.542 122.965 120.400 0.038 0.000 2.235 114 K HA 0.671 4.991 4.320 -0.000 0.000 0.266 114 K C -0.776 175.802 176.600 -0.036 0.000 0.980 114 K CA -0.533 55.764 56.287 0.016 0.000 0.849 114 K CB 0.999 33.507 32.500 0.013 0.000 1.098 114 K HN 0.673 nan 8.250 nan 0.000 0.445 115 c N 2.642 121.244 118.600 0.004 0.000 2.349 115 c HA 0.420 4.990 4.570 -0.000 0.000 0.361 115 c C 0.041 174.132 174.090 0.001 0.000 1.189 115 c CA -0.995 55.329 56.329 -0.008 0.000 2.155 115 c CB 1.397 43.949 42.510 0.069 0.000 2.336 115 c HN 0.779 nan 8.230 nan 0.000 0.540 116 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 116 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 116 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 116 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481