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 1b2s_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITASEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 Q N 0.164 119.952 119.800 -0.020 0.000 2.394 2 Q HA 0.435 4.774 4.340 -0.001 0.000 0.248 2 Q C -0.270 175.708 176.000 -0.037 0.000 0.992 2 Q CA -0.020 55.770 55.803 -0.023 0.000 0.888 2 Q CB 1.255 29.989 28.738 -0.007 0.000 1.257 2 Q HN 0.610 nan 8.270 nan 0.000 0.462 3 V N 3.302 123.185 119.914 -0.051 0.000 2.435 3 V HA 0.338 4.458 4.120 -0.001 0.000 0.290 3 V C 0.297 176.348 176.094 -0.072 0.000 1.030 3 V CA -0.582 61.672 62.300 -0.077 0.000 0.881 3 V CB 1.299 33.064 31.823 -0.097 0.000 0.983 3 V HN 0.568 nan 8.190 nan 0.000 0.445 4 I N 6.015 126.532 120.570 -0.089 0.000 2.256 4 I HA 0.294 4.463 4.170 -0.001 0.000 0.294 4 I C 0.586 176.680 176.117 -0.039 0.000 1.127 4 I CA 0.116 61.382 61.300 -0.057 0.000 1.247 4 I CB 0.041 37.985 38.000 -0.094 0.000 1.460 4 I HN 0.833 nan 8.210 nan 0.000 0.511 5 N N 2.905 121.588 118.700 -0.027 0.000 2.110 5 N HA -0.002 4.738 4.740 -0.001 0.000 0.230 5 N C -0.008 175.473 175.510 -0.049 0.000 1.353 5 N CA -0.340 52.702 53.050 -0.014 0.000 0.807 5 N CB 0.184 38.608 38.487 -0.106 0.000 1.244 5 N HN 0.446 nan 8.380 nan 0.000 0.504 6 T N -2.814 111.722 114.554 -0.030 0.000 2.934 6 T HA 0.454 4.804 4.350 -0.001 0.000 0.283 6 T C 0.983 175.685 174.700 0.003 0.000 1.005 6 T CA -0.564 61.502 62.100 -0.058 0.000 1.041 6 T CB 0.649 69.527 68.868 0.016 0.000 1.042 6 T HN -0.138 nan 8.240 nan 0.000 0.505 7 F N 0.969 120.963 119.950 0.074 0.000 2.063 7 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 7 F C 2.384 178.231 175.800 0.079 0.000 1.109 7 F CA 1.860 59.908 58.000 0.079 0.000 1.212 7 F CB -0.566 38.473 39.000 0.065 0.000 0.973 7 F HN 0.629 nan 8.300 nan 0.000 0.480 8 D N -0.561 119.995 120.400 0.261 0.000 2.149 8 D HA -0.072 4.567 4.640 -0.001 0.000 0.201 8 D C 2.517 178.903 176.300 0.144 0.000 0.972 8 D CA 1.361 55.463 54.000 0.169 0.000 0.835 8 D CB -0.837 40.039 40.800 0.127 0.000 0.966 8 D HN 0.357 nan 8.370 nan 0.000 0.476 9 G N 1.183 110.060 108.800 0.130 0.000 2.459 9 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 9 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 9 G C 1.879 176.876 174.900 0.162 0.000 1.183 9 G CA 0.881 46.056 45.100 0.125 0.000 0.776 9 G HN 0.217 nan 8.290 nan 0.000 0.552 10 V N 1.528 121.526 119.914 0.141 0.000 2.358 10 V HA -0.071 4.049 4.120 -0.001 0.000 0.246 10 V C 3.314 179.502 176.094 0.157 0.000 1.047 10 V CA 1.892 64.273 62.300 0.136 0.000 1.035 10 V CB -0.897 30.984 31.823 0.096 0.000 0.658 10 V HN 0.486 nan 8.190 nan 0.000 0.452 11 A N 0.155 123.077 122.820 0.169 0.000 1.883 11 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 11 A C 2.009 179.674 177.584 0.135 0.000 1.186 11 A CA 2.139 54.275 52.037 0.165 0.000 0.624 11 A CB -0.657 18.446 19.000 0.172 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.444 12 D N -1.792 118.686 120.400 0.130 0.000 2.117 12 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 12 D C 1.703 178.057 176.300 0.090 0.000 0.987 12 D CA 1.423 55.476 54.000 0.088 0.000 0.829 12 D CB -0.477 40.374 40.800 0.085 0.000 0.961 12 D HN 0.579 nan 8.370 nan 0.000 0.460 13 Y N 1.294 121.632 120.300 0.063 0.000 2.145 13 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 13 Y C 2.302 178.238 175.900 0.060 0.000 1.145 13 Y CA 1.231 59.408 58.100 0.128 0.000 1.148 13 Y CB -0.362 38.165 38.460 0.111 0.000 0.981 13 Y HN -0.089 nan 8.280 nan 0.000 0.507 14 L N -0.223 121.119 121.223 0.198 0.000 1.989 14 L HA -0.332 4.007 4.340 -0.001 0.000 0.211 14 L C 2.578 179.353 176.870 -0.159 0.000 1.071 14 L CA 1.886 56.749 54.840 0.038 0.000 0.749 14 L CB -0.668 41.420 42.059 0.049 0.000 0.890 14 L HN 0.309 nan 8.230 nan 0.000 0.431 15 Q N -1.036 118.706 119.800 -0.098 0.000 2.119 15 Q HA -0.163 4.177 4.340 -0.001 0.000 0.201 15 Q C 2.172 177.931 176.000 -0.402 0.000 0.972 15 Q CA 1.976 57.670 55.803 -0.181 0.000 0.847 15 Q CB -0.278 28.429 28.738 -0.053 0.000 0.903 15 Q HN 0.543 nan 8.270 nan 0.000 0.433 16 T N 0.043 114.338 114.554 -0.432 0.000 2.732 16 T HA -0.114 4.235 4.350 -0.001 0.000 0.261 16 T C 1.209 175.296 174.700 -1.021 0.000 1.040 16 T CA 1.256 62.916 62.100 -0.733 0.000 1.145 16 T CB -0.237 68.151 68.868 -0.799 0.000 0.866 16 T HN 0.303 nan 8.240 nan 0.000 0.427 17 Y N -0.306 119.657 120.300 -0.561 0.000 2.462 17 Y HA 0.302 4.851 4.550 -0.001 0.000 0.261 17 Y C 0.713 176.413 175.900 -0.333 0.000 1.146 17 Y CA -0.515 57.297 58.100 -0.480 0.000 1.283 17 Y CB -0.447 37.683 38.460 -0.551 0.000 1.090 17 Y HN 0.413 nan 8.280 nan 0.000 0.526 18 H N 0.602 119.391 119.070 -0.469 0.000 2.770 18 H HA -0.203 4.353 4.556 -0.000 0.000 0.309 18 H C -0.188 175.114 175.328 -0.044 0.000 1.206 18 H CA 0.685 56.320 56.048 -0.688 0.000 1.147 18 H CB -1.314 28.113 29.762 -0.558 0.000 1.422 18 H HN 0.455 nan 8.280 nan 0.000 0.420 19 K N -0.911 119.592 120.400 0.170 0.000 2.642 19 K HA 0.518 4.838 4.320 -0.001 0.000 0.290 19 K C -1.269 175.474 176.600 0.238 0.000 1.006 19 K CA -1.069 55.370 56.287 0.253 0.000 0.869 19 K CB 1.401 34.047 32.500 0.243 0.000 1.499 19 K HN 0.002 nan 8.250 nan 0.000 0.403 20 L N 1.828 123.125 121.223 0.124 0.000 2.418 20 L HA 0.439 4.779 4.340 -0.001 0.000 0.265 20 L C -1.816 175.046 176.870 -0.014 0.000 1.143 20 L CA -1.993 52.842 54.840 -0.009 0.000 0.809 20 L CB 0.559 42.528 42.059 -0.151 0.000 1.124 20 L HN 0.627 nan 8.230 nan 0.000 0.456 21 P HA -0.002 nan 4.420 nan 0.000 0.272 21 P C -0.499 176.716 177.300 -0.143 0.000 1.254 21 P CA -0.226 62.455 63.100 -0.699 0.000 0.795 21 P CB 0.594 31.745 31.700 -0.915 0.000 1.022 22 D N -0.553 119.761 120.400 -0.143 0.000 2.348 22 D HA -0.098 4.542 4.640 -0.001 0.000 0.216 22 D C 1.348 177.606 176.300 -0.070 0.000 0.970 22 D CA 0.766 54.733 54.000 -0.056 0.000 0.889 22 D CB -0.565 40.202 40.800 -0.056 0.000 0.912 22 D HN 0.487 nan 8.370 nan 0.000 0.524 23 N N -0.020 118.594 118.700 -0.145 0.000 2.449 23 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 23 N C -0.320 174.973 175.510 -0.361 0.000 1.161 23 N CA 0.025 52.927 53.050 -0.246 0.000 0.863 23 N CB -0.152 38.148 38.487 -0.313 0.000 0.980 23 N HN 0.137 nan 8.380 nan 0.000 0.458 24 Y N 1.365 121.619 120.300 -0.076 0.000 2.361 24 Y HA 0.542 5.092 4.550 -0.001 0.000 0.332 24 Y C 0.625 176.503 175.900 -0.036 0.000 1.101 24 Y CA -1.021 57.047 58.100 -0.053 0.000 1.137 24 Y CB 1.393 39.835 38.460 -0.030 0.000 1.207 24 Y HN -0.015 nan 8.280 nan 0.000 0.463 25 I N -0.818 119.822 120.570 0.118 0.000 2.802 25 I HA 0.604 4.774 4.170 -0.001 0.000 0.298 25 I C -0.206 175.944 176.117 0.056 0.000 1.176 25 I CA -1.185 60.150 61.300 0.059 0.000 1.025 25 I CB 2.184 40.180 38.000 -0.007 0.000 1.243 25 I HN 0.555 nan 8.210 nan 0.000 0.424 26 T N 1.326 115.918 114.554 0.064 0.000 2.748 26 T HA 0.426 4.776 4.350 -0.001 0.000 0.304 26 T C 1.286 176.015 174.700 0.048 0.000 1.041 26 T CA 0.139 62.281 62.100 0.069 0.000 1.033 26 T CB 1.442 70.360 68.868 0.083 0.000 0.995 26 T HN 0.908 nan 8.240 nan 0.000 0.536 27 A N 1.576 124.449 122.820 0.089 0.000 1.908 27 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 27 A C 2.621 180.337 177.584 0.221 0.000 1.181 27 A CA 2.217 54.363 52.037 0.182 0.000 0.627 27 A CB -1.580 17.584 19.000 0.273 0.000 0.818 27 A HN 1.045 nan 8.150 nan 0.000 0.445 28 S N 0.576 116.367 115.700 0.152 0.000 2.351 28 S HA -0.259 4.211 4.470 -0.001 0.000 0.220 28 S C 1.722 176.393 174.600 0.118 0.000 1.035 28 S CA 1.521 59.798 58.200 0.128 0.000 1.031 28 S CB -0.785 62.470 63.200 0.092 0.000 0.928 28 S HN 0.705 nan 8.310 nan 0.000 0.433 29 E N 2.069 122.323 120.200 0.089 0.000 2.097 29 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 29 E C 2.455 179.101 176.600 0.077 0.000 1.000 29 E CA 1.124 57.566 56.400 0.069 0.000 0.804 29 E CB -0.491 29.239 29.700 0.049 0.000 0.740 29 E HN 0.628 nan 8.360 nan 0.000 0.454 30 A N 1.338 124.204 122.820 0.076 0.000 1.865 30 A HA -0.300 4.020 4.320 -0.001 0.000 0.217 30 A C 2.121 179.862 177.584 0.263 0.000 1.191 30 A CA 1.731 53.825 52.037 0.096 0.000 0.623 30 A CB -0.641 18.297 19.000 -0.103 0.000 0.826 30 A HN 0.194 nan 8.150 nan 0.000 0.444 31 Q N -0.906 119.089 119.800 0.325 0.000 2.096 31 Q HA -0.230 4.110 4.340 -0.001 0.000 0.208 31 Q C 2.374 178.461 176.000 0.145 0.000 0.993 31 Q CA 1.843 57.793 55.803 0.244 0.000 0.862 31 Q CB -0.415 28.428 28.738 0.175 0.000 0.915 31 Q HN 0.699 nan 8.270 nan 0.000 0.416 32 A N 0.183 123.071 122.820 0.114 0.000 1.978 32 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 32 A C 1.722 179.349 177.584 0.072 0.000 1.170 32 A CA 1.037 53.121 52.037 0.077 0.000 0.636 32 A CB -0.327 18.712 19.000 0.064 0.000 0.810 32 A HN 0.333 nan 8.150 nan 0.000 0.448 33 L N -1.407 119.867 121.223 0.085 0.000 2.612 33 L HA 0.163 4.503 4.340 -0.001 0.000 0.230 33 L C 1.617 178.541 176.870 0.090 0.000 1.140 33 L CA 1.418 56.302 54.840 0.074 0.000 0.896 33 L CB -0.932 41.166 42.059 0.065 0.000 1.065 33 L HN 0.683 nan 8.230 nan 0.000 0.447 34 G N -1.340 107.525 108.800 0.108 0.000 2.159 34 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.227 34 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.227 34 G C -0.039 174.956 174.900 0.158 0.000 0.986 34 G CA -0.040 45.121 45.100 0.102 0.000 0.651 34 G HN 0.326 nan 8.290 nan 0.000 0.523 35 W N 1.144 122.448 121.300 0.006 0.000 2.264 35 W HA 0.482 5.142 4.660 -0.000 0.000 0.331 35 W C -0.226 176.301 176.519 0.013 0.000 1.364 35 W CA -0.149 57.198 57.345 0.004 0.000 1.253 35 W CB 0.756 30.214 29.460 -0.002 0.000 1.215 35 W HN 0.336 nan 8.180 nan 0.000 0.561 36 V N 9.208 128.898 119.914 -0.374 0.000 2.385 36 V HA 0.271 4.391 4.120 -0.001 0.000 0.277 36 V C 1.083 176.806 176.094 -0.618 0.000 1.012 36 V CA -0.169 61.841 62.300 -0.483 0.000 0.832 36 V CB 0.347 32.063 31.823 -0.178 0.000 1.028 36 V HN 0.898 nan 8.190 nan 0.000 0.436 37 A N 4.000 126.192 122.820 -1.048 0.000 1.929 37 A HA -0.232 4.087 4.320 -0.001 0.000 0.221 37 A C 2.320 179.911 177.584 0.012 0.000 1.211 37 A CA 2.838 54.550 52.037 -0.541 0.000 0.657 37 A CB -0.510 18.177 19.000 -0.521 0.000 0.827 37 A HN 1.169 nan 8.150 nan 0.000 0.462 38 S N -1.126 114.564 115.700 -0.016 0.000 2.515 38 S HA -0.026 4.444 4.470 -0.001 0.000 0.231 38 S C 1.558 176.321 174.600 0.272 0.000 0.987 38 S CA 1.356 59.647 58.200 0.150 0.000 0.936 38 S CB -0.152 63.064 63.200 0.027 0.000 0.766 38 S HN 0.622 nan 8.310 nan 0.000 0.528 39 K N 0.627 121.092 120.400 0.109 0.000 2.379 39 K HA 0.257 4.577 4.320 -0.001 0.000 0.194 39 K C 0.988 177.516 176.600 -0.120 0.000 1.031 39 K CA 0.351 56.664 56.287 0.043 0.000 1.037 39 K CB -0.162 32.336 32.500 -0.004 0.000 0.824 39 K HN 0.485 nan 8.250 nan 0.000 0.516 40 G N 3.368 112.074 108.800 -0.156 0.000 2.371 40 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.299 40 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.299 40 G C -0.054 174.746 174.900 -0.167 0.000 1.014 40 G CA 0.681 45.493 45.100 -0.480 0.000 1.097 40 G HN 0.511 nan 8.290 nan 0.000 0.512 41 N N -0.626 118.125 118.700 0.085 0.000 2.234 41 N HA 0.170 4.910 4.740 -0.001 0.000 0.227 41 N C 1.644 177.278 175.510 0.206 0.000 1.151 41 N CA 0.070 53.186 53.050 0.109 0.000 0.865 41 N CB 0.157 38.698 38.487 0.090 0.000 1.066 41 N HN 0.378 nan 8.380 nan 0.000 0.515 42 L N 1.281 122.667 121.223 0.273 0.000 2.051 42 L HA -0.045 4.295 4.340 -0.001 0.000 0.214 42 L C 2.101 178.996 176.870 0.042 0.000 1.076 42 L CA 2.039 56.900 54.840 0.035 0.000 0.758 42 L CB -0.847 40.982 42.059 -0.382 0.000 0.890 42 L HN 0.325 nan 8.230 nan 0.000 0.433 43 A N -1.757 121.127 122.820 0.106 0.000 2.206 43 A HA -0.077 4.243 4.320 -0.001 0.000 0.211 43 A C 1.754 179.349 177.584 0.019 0.000 1.158 43 A CA 1.180 53.249 52.037 0.053 0.000 0.761 43 A CB -0.519 18.493 19.000 0.020 0.000 0.801 43 A HN 0.520 nan 8.150 nan 0.000 0.473 44 D N -0.164 120.256 120.400 0.033 0.000 2.144 44 D HA -0.068 4.571 4.640 -0.001 0.000 0.207 44 D C 2.185 178.501 176.300 0.027 0.000 0.970 44 D CA 1.933 55.946 54.000 0.023 0.000 0.853 44 D CB -0.437 40.381 40.800 0.029 0.000 1.007 44 D HN 0.395 nan 8.370 nan 0.000 0.469 45 V N -1.526 118.417 119.914 0.049 0.000 3.129 45 V HA 0.396 4.516 4.120 -0.001 0.000 0.259 45 V C 0.969 177.079 176.094 0.028 0.000 1.116 45 V CA 0.828 63.158 62.300 0.050 0.000 1.127 45 V CB -0.471 31.407 31.823 0.092 0.000 0.742 45 V HN 0.129 nan 8.190 nan 0.000 0.474 46 A N 0.358 123.184 122.820 0.009 0.000 3.300 46 A HA 0.686 5.006 4.320 -0.001 0.000 0.300 46 A C -2.893 174.674 177.584 -0.028 0.000 1.099 46 A CA -1.142 50.884 52.037 -0.018 0.000 0.846 46 A CB 0.120 19.095 19.000 -0.042 0.000 1.255 46 A HN 0.318 nan 8.150 nan 0.000 0.519 47 P HA 0.198 nan 4.420 nan 0.000 0.261 47 P C 1.314 178.585 177.300 -0.049 0.000 1.173 47 P CA 2.456 65.537 63.100 -0.031 0.000 0.760 47 P CB 0.640 32.323 31.700 -0.029 0.000 0.783 48 G N 1.325 110.090 108.800 -0.059 0.000 2.189 48 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.267 48 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.267 48 G C 0.205 175.039 174.900 -0.111 0.000 0.975 48 G CA 0.163 45.211 45.100 -0.086 0.000 0.644 48 G HN 0.505 nan 8.290 nan 0.000 0.537 49 K N 0.291 120.633 120.400 -0.096 0.000 2.106 49 K HA 0.780 5.099 4.320 -0.001 0.000 0.246 49 K C -0.096 176.413 176.600 -0.151 0.000 0.987 49 K CA -0.361 55.834 56.287 -0.154 0.000 0.904 49 K CB 1.696 34.115 32.500 -0.135 0.000 1.071 49 K HN 0.147 nan 8.250 nan 0.000 0.453 50 S N 0.589 116.117 115.700 -0.287 0.000 2.569 50 S HA 0.460 4.930 4.470 -0.001 0.000 0.280 50 S C -0.335 174.145 174.600 -0.200 0.000 1.111 50 S CA -0.840 57.189 58.200 -0.285 0.000 0.887 50 S CB 1.176 64.189 63.200 -0.312 0.000 1.095 50 S HN 0.304 nan 8.310 nan 0.000 0.476 51 I N 2.373 122.801 120.570 -0.236 0.000 2.556 51 I HA 0.576 4.746 4.170 -0.001 0.000 0.284 51 I C 0.938 177.160 176.117 0.174 0.000 1.114 51 I CA 0.491 61.722 61.300 -0.115 0.000 1.418 51 I CB -0.123 37.726 38.000 -0.251 0.000 1.394 51 I HN 0.843 nan 8.210 nan 0.000 0.552 52 G N 2.585 111.512 108.800 0.212 0.000 2.442 52 G HA2 0.521 4.481 3.960 -0.001 0.000 0.296 52 G HA3 0.521 4.481 3.960 -0.001 0.000 0.296 52 G C -0.084 174.896 174.900 0.134 0.000 1.564 52 G CA 0.142 45.347 45.100 0.175 0.000 0.828 52 G HN 0.995 nan 8.290 nan 0.000 0.571 53 G N -0.022 108.860 108.800 0.138 0.000 2.231 53 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.206 53 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.206 53 G C -0.037 174.938 174.900 0.125 0.000 0.996 53 G CA 0.340 45.544 45.100 0.172 0.000 0.645 53 G HN 0.810 nan 8.290 nan 0.000 0.498 54 D N 1.044 121.512 120.400 0.112 0.000 2.362 54 D HA 0.327 4.967 4.640 -0.001 0.000 0.242 54 D C 1.131 177.479 176.300 0.080 0.000 1.132 54 D CA -0.086 53.973 54.000 0.098 0.000 0.907 54 D CB 0.874 41.745 40.800 0.119 0.000 1.195 54 D HN 0.101 nan 8.370 nan 0.000 0.429 55 I N 1.634 122.241 120.570 0.062 0.000 2.618 55 I HA -0.030 4.140 4.170 -0.001 0.000 0.284 55 I C 0.176 176.354 176.117 0.102 0.000 1.146 55 I CA 0.106 61.433 61.300 0.046 0.000 1.425 55 I CB -0.160 37.846 38.000 0.011 0.000 1.383 55 I HN 0.197 nan 8.210 nan 0.000 0.562 56 F N 5.677 125.604 119.950 -0.039 0.000 2.402 56 F HA 0.278 4.805 4.527 -0.001 0.000 0.355 56 F C 1.026 176.792 175.800 -0.057 0.000 1.123 56 F CA -0.256 57.715 58.000 -0.049 0.000 1.021 56 F CB 1.366 40.348 39.000 -0.031 0.000 1.160 56 F HN 0.403 nan 8.300 nan 0.000 0.451 57 S N 3.868 119.151 115.700 -0.695 0.000 2.603 57 S HA -0.067 4.403 4.470 -0.001 0.000 0.220 57 S C 0.528 174.704 174.600 -0.708 0.000 0.967 57 S CA 0.403 58.281 58.200 -0.537 0.000 0.920 57 S CB -0.763 62.224 63.200 -0.354 0.000 0.773 57 S HN 0.780 nan 8.310 nan 0.000 0.529 58 N N 1.776 119.681 118.700 -1.325 0.000 2.705 58 N HA -0.205 4.535 4.740 -0.001 0.000 0.255 58 N C 0.577 175.801 175.510 -0.478 0.000 1.008 58 N CA 0.319 52.855 53.050 -0.857 0.000 0.742 58 N CB -0.976 37.149 38.487 -0.604 0.000 0.906 58 N HN 0.465 nan 8.380 nan 0.000 0.541 59 R N 0.064 120.293 120.500 -0.451 0.000 2.148 59 R HA -0.048 4.292 4.340 -0.001 0.000 0.227 59 R C 0.905 177.106 176.300 -0.166 0.000 1.103 59 R CA 1.220 57.160 56.100 -0.266 0.000 0.983 59 R CB 0.006 30.156 30.300 -0.249 0.000 0.874 59 R HN 0.452 nan 8.270 nan 0.000 0.451 60 E N -0.236 119.887 120.200 -0.129 0.000 2.479 60 E HA 0.045 4.395 4.350 -0.001 0.000 0.193 60 E C 0.859 177.416 176.600 -0.072 0.000 1.049 60 E CA 0.545 56.910 56.400 -0.058 0.000 0.870 60 E CB 0.695 30.405 29.700 0.016 0.000 0.944 60 E HN 0.496 nan 8.360 nan 0.000 0.492 61 G N 2.517 111.234 108.800 -0.138 0.000 2.198 61 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 61 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 61 G C 0.843 175.655 174.900 -0.148 0.000 1.025 61 G CA 0.927 45.939 45.100 -0.147 0.000 0.769 61 G HN 0.285 nan 8.290 nan 0.000 0.507 62 K N -1.011 119.287 120.400 -0.169 0.000 2.305 62 K HA 0.296 4.616 4.320 -0.001 0.000 0.199 62 K C 1.313 177.694 176.600 -0.365 0.000 1.047 62 K CA 0.251 56.457 56.287 -0.136 0.000 0.976 62 K CB 0.199 32.763 32.500 0.107 0.000 0.765 62 K HN 0.471 nan 8.250 nan 0.000 0.474 63 L N 2.901 123.730 121.223 -0.656 0.000 2.375 63 L HA 0.261 4.601 4.340 -0.001 0.000 0.271 63 L C -2.102 174.523 176.870 -0.409 0.000 1.107 63 L CA -2.367 51.936 54.840 -0.896 0.000 0.806 63 L CB 0.418 41.463 42.059 -1.690 0.000 1.146 63 L HN -0.079 nan 8.230 nan 0.000 0.447 64 P HA 0.093 nan 4.420 nan 0.000 0.271 64 P C -0.330 177.089 177.300 0.198 0.000 1.220 64 P CA -0.102 63.034 63.100 0.061 0.000 0.768 64 P CB 0.974 32.760 31.700 0.144 0.000 0.848 65 G N 2.381 111.246 108.800 0.108 0.000 2.462 65 G HA2 0.600 4.560 3.960 -0.001 0.000 0.319 65 G HA3 0.600 4.560 3.960 -0.001 0.000 0.319 65 G C -0.977 173.959 174.900 0.060 0.000 1.171 65 G CA -0.488 44.680 45.100 0.112 0.000 0.920 65 G HN 0.610 nan 8.290 nan 0.000 0.499 66 K N -0.355 120.060 120.400 0.024 0.000 2.587 66 K HA 0.379 4.699 4.320 -0.001 0.000 0.276 66 K C -0.556 176.026 176.600 -0.030 0.000 0.956 66 K CA -0.634 55.649 56.287 -0.008 0.000 0.857 66 K CB 1.883 34.371 32.500 -0.021 0.000 1.431 66 K HN 0.602 nan 8.250 nan 0.000 0.420 67 S N 1.012 116.695 115.700 -0.029 0.000 2.596 67 S HA 0.267 4.737 4.470 -0.001 0.000 0.298 67 S C 1.077 175.644 174.600 -0.055 0.000 1.255 67 S CA 1.981 60.160 58.200 -0.035 0.000 1.083 67 S CB -0.454 62.730 63.200 -0.027 0.000 0.837 67 S HN 0.980 nan 8.310 nan 0.000 0.499 68 G N 4.047 112.810 108.800 -0.062 0.000 2.184 68 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.264 68 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.264 68 G C 0.138 174.961 174.900 -0.127 0.000 0.975 68 G CA 0.545 45.596 45.100 -0.081 0.000 0.642 68 G HN 0.921 nan 8.290 nan 0.000 0.536 69 R N 1.166 121.577 120.500 -0.148 0.000 2.308 69 R HA 0.564 4.903 4.340 -0.001 0.000 0.305 69 R C 0.488 176.633 176.300 -0.259 0.000 1.053 69 R CA 0.508 56.453 56.100 -0.257 0.000 0.957 69 R CB 0.524 30.656 30.300 -0.281 0.000 1.022 69 R HN 0.310 nan 8.270 nan 0.000 0.461 70 T N 0.432 114.779 114.554 -0.345 0.000 2.930 70 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 70 T C -0.838 173.614 174.700 -0.413 0.000 1.052 70 T CA -0.819 61.135 62.100 -0.243 0.000 1.017 70 T CB 1.092 69.863 68.868 -0.161 0.000 1.137 70 T HN 0.611 nan 8.240 nan 0.000 0.511 71 W N -0.144 121.057 121.300 -0.165 0.000 2.799 71 W HA 0.753 5.413 4.660 -0.000 0.000 0.349 71 W C 0.278 176.673 176.519 -0.208 0.000 1.100 71 W CA -0.980 56.261 57.345 -0.173 0.000 1.174 71 W CB 1.984 31.437 29.460 -0.012 0.000 1.427 71 W HN 0.581 nan 8.180 nan 0.000 0.547 72 R N 0.961 121.354 120.500 -0.179 0.000 2.867 72 R HA 0.545 4.884 4.340 -0.001 0.000 0.268 72 R C -0.857 175.223 176.300 -0.367 0.000 1.014 72 R CA -1.147 54.733 56.100 -0.367 0.000 0.946 72 R CB 2.721 32.590 30.300 -0.719 0.000 1.208 72 R HN 0.635 nan 8.270 nan 0.000 0.477 73 E N 0.303 120.438 120.200 -0.109 0.000 2.416 73 E HA 0.838 5.188 4.350 -0.001 0.000 0.273 73 E C -1.648 175.043 176.600 0.152 0.000 0.935 73 E CA -1.252 55.162 56.400 0.023 0.000 0.784 73 E CB 2.314 32.028 29.700 0.023 0.000 1.301 73 E HN 0.575 nan 8.360 nan 0.000 0.454 74 A N 1.426 124.340 122.820 0.157 0.000 2.604 74 A HA 0.473 4.793 4.320 -0.001 0.000 0.295 74 A C -1.711 175.949 177.584 0.127 0.000 1.067 74 A CA -0.935 51.156 52.037 0.090 0.000 0.683 74 A CB 1.492 20.371 19.000 -0.201 0.000 1.281 74 A HN 0.613 nan 8.150 nan 0.000 0.407 75 D N 0.895 121.413 120.400 0.197 0.000 2.341 75 D HA 0.532 5.172 4.640 -0.001 0.000 0.245 75 D C -0.067 176.329 176.300 0.160 0.000 1.106 75 D CA 0.416 54.507 54.000 0.153 0.000 0.905 75 D CB 0.733 41.590 40.800 0.095 0.000 1.202 75 D HN 0.306 nan 8.370 nan 0.000 0.426 76 I N 2.052 122.620 120.570 -0.003 0.000 2.646 76 I HA 0.208 4.378 4.170 -0.001 0.000 0.299 76 I C 0.400 176.417 176.117 -0.167 0.000 1.036 76 I CA -0.583 60.600 61.300 -0.195 0.000 1.074 76 I CB 1.591 39.147 38.000 -0.739 0.000 1.258 76 I HN 0.369 nan 8.210 nan 0.000 0.430 77 N N 2.402 121.004 118.700 -0.163 0.000 2.800 77 N HA -0.290 4.450 4.740 -0.001 0.000 0.250 77 N C -0.451 175.036 175.510 -0.039 0.000 1.078 77 N CA 0.761 53.744 53.050 -0.111 0.000 0.804 77 N CB -1.658 36.760 38.487 -0.115 0.000 1.135 77 N HN 0.654 nan 8.380 nan 0.000 0.565 78 Y N 0.890 121.127 120.300 -0.105 0.000 2.335 78 Y HA 0.362 4.912 4.550 -0.001 0.000 0.331 78 Y C 1.496 177.332 175.900 -0.106 0.000 1.094 78 Y CA 0.775 58.822 58.100 -0.088 0.000 1.253 78 Y CB 0.919 39.325 38.460 -0.091 0.000 1.203 78 Y HN 0.011 nan 8.280 nan 0.000 0.508 79 T N 2.527 116.508 114.554 -0.955 0.000 3.182 79 T HA 0.211 4.561 4.350 -0.001 0.000 0.244 79 T C -0.483 173.691 174.700 -0.876 0.000 0.981 79 T CA 0.648 62.346 62.100 -0.670 0.000 1.182 79 T CB -0.040 68.608 68.868 -0.367 0.000 1.043 79 T HN 0.644 nan 8.240 nan 0.000 0.424 80 S N -1.030 114.124 115.700 -0.911 0.000 2.636 80 S HA 0.643 5.113 4.470 -0.001 0.000 0.266 80 S C 0.052 174.502 174.600 -0.249 0.000 1.147 80 S CA -0.062 57.835 58.200 -0.505 0.000 0.815 80 S CB 1.189 64.250 63.200 -0.231 0.000 1.119 80 S HN 1.209 nan 8.310 nan 0.000 0.470 81 G N 0.242 109.009 108.800 -0.056 0.000 2.584 81 G HA2 0.000 3.960 3.960 -0.001 0.000 0.229 81 G HA3 0.000 3.960 3.960 -0.001 0.000 0.229 81 G C -0.636 174.307 174.900 0.072 0.000 1.320 81 G CA -0.257 44.796 45.100 -0.078 0.000 0.891 81 G HN 1.155 nan 8.290 nan 0.000 0.573 82 F N 1.257 121.340 119.950 0.222 0.000 2.403 82 F HA 0.593 5.120 4.527 -0.001 0.000 0.320 82 F C 1.814 177.800 175.800 0.311 0.000 1.176 82 F CA -0.117 58.030 58.000 0.246 0.000 1.206 82 F CB 0.440 39.528 39.000 0.146 0.000 1.235 82 F HN 0.522 nan 8.300 nan 0.000 0.565 83 R N 0.788 121.548 120.500 0.433 0.000 2.801 83 R HA 0.112 4.452 4.340 -0.001 0.000 0.273 83 R C -0.139 176.302 176.300 0.234 0.000 1.080 83 R CA -0.289 55.964 56.100 0.254 0.000 1.197 83 R CB 0.225 30.611 30.300 0.143 0.000 1.109 83 R HN 0.782 nan 8.270 nan 0.000 0.535 84 N N -1.973 116.831 118.700 0.174 0.000 2.989 84 N HA 0.099 4.839 4.740 -0.001 0.000 0.338 84 N C -0.290 175.242 175.510 0.037 0.000 1.369 84 N CA -0.769 52.341 53.050 0.101 0.000 0.794 84 N CB 0.579 39.131 38.487 0.108 0.000 1.359 84 N HN 0.403 nan 8.380 nan 0.000 0.609 85 S N -2.652 113.054 115.700 0.010 0.000 2.582 85 S HA 0.236 4.706 4.470 -0.001 0.000 0.234 85 S C -0.795 173.810 174.600 0.008 0.000 0.961 85 S CA -0.557 57.640 58.200 -0.005 0.000 0.953 85 S CB -0.669 62.518 63.200 -0.021 0.000 0.800 85 S HN 0.463 nan 8.310 nan 0.000 0.471 86 D N 2.593 123.014 120.400 0.035 0.000 2.193 86 D HA 0.504 5.143 4.640 -0.001 0.000 0.244 86 D C -0.014 176.312 176.300 0.043 0.000 1.064 86 D CA -0.236 53.813 54.000 0.082 0.000 0.845 86 D CB 0.980 41.819 40.800 0.066 0.000 1.148 86 D HN 0.114 nan 8.370 nan 0.000 0.464 87 R N 1.593 122.151 120.500 0.096 0.000 2.673 87 R HA 0.521 4.860 4.340 -0.001 0.000 0.281 87 R C -0.607 175.858 176.300 0.275 0.000 0.991 87 R CA -0.819 55.330 56.100 0.082 0.000 0.896 87 R CB 2.206 32.450 30.300 -0.092 0.000 1.201 87 R HN 0.463 nan 8.270 nan 0.000 0.457 88 I N 2.768 123.492 120.570 0.257 0.000 2.392 88 I HA 0.348 4.518 4.170 -0.001 0.000 0.295 88 I C -0.970 175.320 176.117 0.288 0.000 0.985 88 I CA -0.844 60.663 61.300 0.344 0.000 1.221 88 I CB 0.849 39.056 38.000 0.344 0.000 1.366 88 I HN 0.237 nan 8.210 nan 0.000 0.467 89 L N 8.619 130.032 121.223 0.317 0.000 2.349 89 L HA 0.443 4.783 4.340 -0.001 0.000 0.278 89 L C -1.099 176.108 176.870 0.563 0.000 0.996 89 L CA -0.677 54.308 54.840 0.241 0.000 0.825 89 L CB 0.984 43.001 42.059 -0.070 0.000 1.243 89 L HN 0.566 nan 8.230 nan 0.000 0.412 90 Y N 0.227 120.772 120.300 0.408 0.000 2.442 90 Y HA 0.741 5.290 4.550 -0.000 0.000 0.344 90 Y C 0.173 176.045 175.900 -0.046 0.000 0.976 90 Y CA -1.313 56.957 58.100 0.284 0.000 1.040 90 Y CB 1.301 39.899 38.460 0.230 0.000 1.228 90 Y HN 0.580 nan 8.280 nan 0.000 0.451 91 S N 0.656 116.080 115.700 -0.461 0.000 2.707 91 S HA 0.309 4.779 4.470 -0.001 0.000 0.276 91 S C 1.003 175.017 174.600 -0.977 0.000 1.179 91 S CA -0.095 57.468 58.200 -1.061 0.000 0.992 91 S CB 1.135 63.353 63.200 -1.636 0.000 1.030 91 S HN 1.051 nan 8.310 nan 0.000 0.554 92 S N 0.090 115.251 115.700 -0.897 0.000 2.423 92 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 92 S C 0.807 174.804 174.600 -1.005 0.000 1.014 92 S CA 0.940 58.628 58.200 -0.853 0.000 0.965 92 S CB -0.819 62.080 63.200 -0.502 0.000 0.785 92 S HN 0.887 nan 8.310 nan 0.000 0.495 93 D N -0.699 119.236 120.400 -0.774 0.000 2.427 93 D HA 0.060 4.700 4.640 -0.001 0.000 0.224 93 D C -0.391 175.720 176.300 -0.315 0.000 1.157 93 D CA -0.714 52.999 54.000 -0.478 0.000 0.828 93 D CB -1.408 39.250 40.800 -0.237 0.000 0.974 93 D HN 0.627 nan 8.370 nan 0.000 0.498 94 W N 0.341 121.553 121.300 -0.146 0.000 4.435 94 W HA -0.232 4.428 4.660 -0.000 0.000 0.351 94 W C -0.402 176.128 176.519 0.018 0.000 1.319 94 W CA -0.411 56.906 57.345 -0.046 0.000 0.791 94 W CB -2.247 27.188 29.460 -0.042 0.000 2.419 94 W HN 0.069 nan 8.180 nan 0.000 1.406 95 L N 1.609 122.867 121.223 0.057 0.000 2.371 95 L HA 0.503 4.843 4.340 -0.001 0.000 0.272 95 L C 0.869 177.970 176.870 0.385 0.000 1.124 95 L CA -0.398 54.571 54.840 0.215 0.000 0.816 95 L CB 0.435 42.682 42.059 0.314 0.000 1.129 95 L HN -0.032 nan 8.230 nan 0.000 0.448 96 I N 2.767 123.585 120.570 0.413 0.000 2.447 96 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 96 I C -0.986 175.350 176.117 0.365 0.000 1.023 96 I CA -0.537 61.031 61.300 0.446 0.000 1.083 96 I CB 1.637 39.828 38.000 0.318 0.000 1.245 96 I HN 0.397 nan 8.210 nan 0.000 0.434 97 Y N 4.897 125.370 120.300 0.288 0.000 2.630 97 Y HA 0.601 5.150 4.550 -0.001 0.000 0.337 97 Y C -0.072 175.933 175.900 0.176 0.000 1.051 97 Y CA -1.065 57.144 58.100 0.182 0.000 1.121 97 Y CB 1.949 40.470 38.460 0.101 0.000 1.299 97 Y HN 0.439 nan 8.280 nan 0.000 0.498 98 K N -0.868 119.693 120.400 0.268 0.000 2.444 98 K HA 0.841 5.161 4.320 -0.001 0.000 0.252 98 K C -1.390 175.287 176.600 0.128 0.000 0.993 98 K CA -0.958 55.411 56.287 0.138 0.000 0.847 98 K CB 2.434 34.708 32.500 -0.376 0.000 1.340 98 K HN 0.548 nan 8.250 nan 0.000 0.446 99 T N -0.160 114.417 114.554 0.038 0.000 2.952 99 T HA 0.288 4.638 4.350 -0.001 0.000 0.305 99 T C -0.105 174.560 174.700 -0.058 0.000 1.064 99 T CA -0.371 61.626 62.100 -0.171 0.000 1.008 99 T CB 1.493 70.058 68.868 -0.505 0.000 1.078 99 T HN 0.785 nan 8.240 nan 0.000 0.459 100 T N -0.225 114.281 114.554 -0.080 0.000 3.040 100 T HA 0.234 4.584 4.350 -0.001 0.000 0.266 100 T C 0.223 174.907 174.700 -0.026 0.000 1.005 100 T CA 0.083 62.197 62.100 0.023 0.000 0.906 100 T CB -0.061 68.833 68.868 0.044 0.000 1.082 100 T HN 0.626 nan 8.240 nan 0.000 0.531 101 D N 0.264 120.608 120.400 -0.094 0.000 2.891 101 D HA 0.110 4.750 4.640 -0.001 0.000 0.312 101 D C 0.072 176.367 176.300 -0.008 0.000 1.354 101 D CA -0.766 53.205 54.000 -0.048 0.000 0.838 101 D CB -1.419 39.345 40.800 -0.060 0.000 1.117 101 D HN 0.537 nan 8.370 nan 0.000 0.473 102 H N 0.954 119.904 119.070 -0.200 0.000 2.680 102 H HA -0.294 4.261 4.556 -0.001 0.000 0.328 102 H C -0.469 174.815 175.328 -0.073 0.000 1.139 102 H CA 0.613 56.545 56.048 -0.194 0.000 1.124 102 H CB -1.151 28.613 29.762 0.004 0.000 1.584 102 H HN 0.419 nan 8.280 nan 0.000 0.410 103 Y N -2.300 117.859 120.300 -0.235 0.000 4.753 103 Y HA -0.419 4.131 4.550 -0.001 0.000 0.232 103 Y C 1.752 177.404 175.900 -0.415 0.000 1.029 103 Y CA 1.471 59.332 58.100 -0.398 0.000 1.996 103 Y CB -2.002 36.438 38.460 -0.034 0.000 1.602 103 Y HN 0.568 nan 8.280 nan 0.000 0.621 104 Q N 0.159 119.832 119.800 -0.212 0.000 2.049 104 Q HA -0.027 4.313 4.340 -0.001 0.000 0.198 104 Q C 1.175 177.062 176.000 -0.189 0.000 0.971 104 Q CA 1.688 57.420 55.803 -0.118 0.000 0.833 104 Q CB 0.167 28.870 28.738 -0.058 0.000 0.896 104 Q HN 0.625 nan 8.270 nan 0.000 0.434 105 T N -2.271 112.073 114.554 -0.350 0.000 2.906 105 T HA 0.639 4.988 4.350 -0.001 0.000 0.295 105 T C -0.918 173.487 174.700 -0.490 0.000 1.061 105 T CA -0.854 61.094 62.100 -0.254 0.000 1.000 105 T CB 1.359 70.171 68.868 -0.093 0.000 1.103 105 T HN -0.028 nan 8.240 nan 0.000 0.486 106 F N -0.012 119.960 119.950 0.037 0.000 2.576 106 F HA 0.688 5.215 4.527 -0.001 0.000 0.313 106 F C 0.273 176.148 175.800 0.126 0.000 1.078 106 F CA -0.791 57.254 58.000 0.076 0.000 0.921 106 F CB 2.852 41.898 39.000 0.076 0.000 1.232 106 F HN 0.629 nan 8.300 nan 0.000 0.459 107 T N 1.420 116.145 114.554 0.286 0.000 2.841 107 T HA 0.260 4.610 4.350 -0.001 0.000 0.285 107 T C -0.667 173.987 174.700 -0.077 0.000 0.991 107 T CA -0.939 61.217 62.100 0.093 0.000 0.966 107 T CB 1.453 70.300 68.868 -0.036 0.000 0.962 107 T HN 0.459 nan 8.240 nan 0.000 0.438 108 K N 3.233 123.391 120.400 -0.404 0.000 2.416 108 K HA 0.246 4.566 4.320 -0.001 0.000 0.283 108 K C 0.991 177.386 176.600 -0.341 0.000 1.037 108 K CA -0.050 55.729 56.287 -0.847 0.000 0.995 108 K CB 0.196 32.231 32.500 -0.775 0.000 0.938 108 K HN 0.715 nan 8.250 nan 0.000 0.475 109 I N 0.308 120.735 120.570 -0.237 0.000 4.312 109 I HA 0.253 4.423 4.170 -0.001 0.000 0.324 109 I C 0.258 176.355 176.117 -0.033 0.000 1.298 109 I CA -0.551 60.694 61.300 -0.091 0.000 1.231 109 I CB 0.370 38.347 38.000 -0.039 0.000 1.152 109 I HN 0.271 nan 8.210 nan 0.000 0.421 110 R N 0.000 120.494 120.500 -0.010 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.126 56.100 0.043 0.000 0.921 110 R CB 0.000 30.359 30.300 0.098 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535