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 2ab1_1_B DATA FIRST_RESID 1 DATA SEQUENCE STSPEIASLS WGQXKVKGSN TTYKDCKVWP GGSRTWDXXX XXXXXXXGVQ DATA SEQUENCE PADVKEVVEK GVQTLVIGRG XSEALKVPSS TVEYLKKHGI DVRVLQTEQA DATA SEQUENCE VKEYNALVAQ GVRVGGVFHS TC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.231 58.200 0.053 0.000 1.107 1 S CB 0.000 63.248 63.200 0.081 0.000 0.593 2 T N 2.047 116.621 114.554 0.033 0.000 2.929 2 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 2 T C -0.090 174.625 174.700 0.025 0.000 1.014 2 T CA -0.290 61.822 62.100 0.020 0.000 1.051 2 T CB 1.124 69.994 68.868 0.003 0.000 1.028 2 T HN 0.495 nan 8.240 nan 0.000 0.485 3 S N 4.448 120.160 115.700 0.020 0.000 2.533 3 S HA 0.257 4.727 4.470 -0.000 0.000 0.282 3 S C -2.096 172.514 174.600 0.017 0.000 1.304 3 S CA -0.847 57.375 58.200 0.036 0.000 1.063 3 S CB 0.250 63.449 63.200 -0.001 0.000 0.881 3 S HN 0.494 nan 8.310 nan 0.000 0.493 4 P HA 0.194 nan 4.420 nan 0.000 0.282 4 P C -0.453 176.914 177.300 0.112 0.000 1.249 4 P CA -0.614 62.508 63.100 0.036 0.000 0.806 4 P CB 0.513 32.208 31.700 -0.010 0.000 0.984 5 E N 2.688 122.923 120.200 0.058 0.000 2.373 5 E HA 0.166 4.516 4.350 -0.000 0.000 0.267 5 E C -0.504 176.147 176.600 0.085 0.000 1.032 5 E CA -0.539 55.907 56.400 0.078 0.000 0.889 5 E CB 0.233 29.942 29.700 0.015 0.000 0.984 5 E HN 0.337 nan 8.360 nan 0.000 0.425 6 I N 4.705 125.336 120.570 0.102 0.000 2.421 6 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 6 I C 1.050 177.150 176.117 -0.030 0.000 1.089 6 I CA -0.038 61.242 61.300 -0.034 0.000 1.354 6 I CB 1.085 38.963 38.000 -0.203 0.000 1.413 6 I HN 0.743 nan 8.210 nan 0.000 0.513 7 A N 4.917 127.720 122.820 -0.028 0.000 1.930 7 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 7 A C 1.000 178.568 177.584 -0.026 0.000 1.176 7 A CA 1.115 53.139 52.037 -0.022 0.000 0.632 7 A CB 0.017 19.004 19.000 -0.021 0.000 0.819 7 A HN 0.680 nan 8.150 nan 0.000 0.445 8 S N -1.399 114.280 115.700 -0.036 0.000 2.546 8 S HA 0.603 5.073 4.470 -0.000 0.000 0.272 8 S C -1.268 173.308 174.600 -0.039 0.000 1.140 8 S CA -0.631 57.551 58.200 -0.030 0.000 0.920 8 S CB 1.236 64.424 63.200 -0.021 0.000 1.083 8 S HN 0.869 nan 8.310 nan 0.000 0.476 9 L N 3.233 124.438 121.223 -0.030 0.000 2.386 9 L HA 0.938 5.278 4.340 -0.000 0.000 0.271 9 L C -0.408 176.466 176.870 0.007 0.000 0.993 9 L CA 0.382 55.205 54.840 -0.028 0.000 0.819 9 L CB 2.006 44.038 42.059 -0.044 0.000 1.294 9 L HN 1.185 nan 8.230 nan 0.000 0.414 10 S N 2.671 118.382 115.700 0.019 0.000 2.752 10 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 10 S C -1.265 173.392 174.600 0.095 0.000 1.189 10 S CA -0.867 57.376 58.200 0.072 0.000 0.835 10 S CB 0.564 63.809 63.200 0.074 0.000 1.192 10 S HN 0.846 nan 8.310 nan 0.000 0.506 11 W N 1.763 123.050 121.300 -0.022 0.000 2.489 11 W HA 0.368 5.028 4.660 0.000 0.000 0.327 11 W C 1.138 177.636 176.519 -0.036 0.000 1.436 11 W CA 1.744 59.069 57.345 -0.033 0.000 1.315 11 W CB -0.434 29.009 29.460 -0.028 0.000 1.373 11 W HN 1.709 nan 8.180 nan 0.000 0.557 12 G N 3.619 112.152 108.800 -0.445 0.000 2.168 12 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 12 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 12 G C -0.133 174.703 174.900 -0.106 0.000 0.997 12 G CA 0.819 45.737 45.100 -0.303 0.000 0.708 12 G HN 0.710 nan 8.290 nan 0.000 0.520 16 V N 2.228 122.160 119.914 0.030 0.000 2.483 16 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 16 V C 0.184 176.277 176.094 -0.001 0.000 1.035 16 V CA -0.890 61.426 62.300 0.028 0.000 0.896 16 V CB 1.581 33.458 31.823 0.090 0.000 0.986 16 V HN 0.591 nan 8.190 nan 0.000 0.447 17 K N 2.539 122.936 120.400 -0.005 0.000 2.447 17 K HA 0.372 4.691 4.320 -0.000 0.000 0.281 17 K C 1.151 177.742 176.600 -0.015 0.000 1.031 17 K CA 1.178 57.458 56.287 -0.011 0.000 1.019 17 K CB 0.111 32.608 32.500 -0.006 0.000 0.918 17 K HN 1.144 nan 8.250 nan 0.000 0.476 18 G N 2.085 110.873 108.800 -0.019 0.000 2.148 18 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 18 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 18 G C -0.028 174.860 174.900 -0.021 0.000 0.981 18 G CA 0.537 45.625 45.100 -0.020 0.000 0.670 18 G HN 0.647 nan 8.290 nan 0.000 0.528 19 S N -0.880 114.806 115.700 -0.023 0.000 2.565 19 S HA 0.587 5.057 4.470 -0.000 0.000 0.290 19 S C 1.129 175.687 174.600 -0.070 0.000 1.150 19 S CA 0.096 58.280 58.200 -0.026 0.000 1.058 19 S CB 1.392 64.606 63.200 0.023 0.000 1.032 19 S HN 0.199 nan 8.310 nan 0.000 0.510 20 N N 1.691 120.349 118.700 -0.070 0.000 2.446 20 N HA 0.070 4.810 4.740 -0.000 0.000 0.179 20 N C 0.134 175.559 175.510 -0.142 0.000 1.054 20 N CA 0.808 53.810 53.050 -0.081 0.000 0.905 20 N CB 0.135 38.593 38.487 -0.047 0.000 0.973 20 N HN 0.811 nan 8.380 nan 0.000 0.448 21 T N -2.452 111.953 114.554 -0.249 0.000 2.856 21 T HA 0.410 4.760 4.350 -0.000 0.000 0.283 21 T C -0.216 174.100 174.700 -0.641 0.000 1.008 21 T CA -0.863 61.013 62.100 -0.374 0.000 0.997 21 T CB 1.552 70.234 68.868 -0.311 0.000 0.992 21 T HN -0.132 nan 8.240 nan 0.000 0.454 22 T N 3.770 118.078 114.554 -0.410 0.000 2.799 22 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 22 T C -0.506 173.971 174.700 -0.372 0.000 0.947 22 T CA -0.055 61.839 62.100 -0.343 0.000 1.141 22 T CB -0.419 68.354 68.868 -0.158 0.000 0.891 22 T HN 0.508 nan 8.240 nan 0.000 0.533 23 Y N 1.299 121.589 120.300 -0.017 0.000 2.392 23 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 23 Y C 1.495 177.385 175.900 -0.017 0.000 1.291 23 Y CA -1.310 56.788 58.100 -0.003 0.000 1.345 23 Y CB 0.959 39.428 38.460 0.015 0.000 1.320 23 Y HN 0.493 nan 8.280 nan 0.000 0.518 24 K N -0.241 120.257 120.400 0.163 0.000 2.102 24 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 24 K C -0.589 176.038 176.600 0.044 0.000 1.027 24 K CA 0.634 56.947 56.287 0.044 0.000 0.958 24 K CB 0.159 32.656 32.500 -0.006 0.000 0.819 24 K HN 0.689 nan 8.250 nan 0.000 0.453 25 D N -0.186 120.263 120.400 0.082 0.000 2.326 25 D HA 0.329 4.969 4.640 -0.000 0.000 0.248 25 D C -0.565 175.872 176.300 0.229 0.000 1.001 25 D CA -0.412 53.692 54.000 0.173 0.000 0.961 25 D CB 1.839 42.723 40.800 0.139 0.000 1.183 25 D HN 0.491 nan 8.370 nan 0.000 0.502 26 C N -1.454 118.020 119.300 0.290 0.000 3.311 26 C HA 0.680 5.140 4.460 -0.000 0.000 0.325 26 C C -1.366 173.659 174.990 0.059 0.000 1.352 26 C CA -1.006 58.018 59.018 0.009 0.000 1.308 26 C CB 1.315 28.784 27.740 -0.452 0.000 1.619 26 C HN 0.505 nan 8.230 nan 0.000 0.469 27 K N 1.157 121.501 120.400 -0.094 0.000 2.207 27 K HA 0.818 5.138 4.320 -0.000 0.000 0.255 27 K C -1.149 175.394 176.600 -0.095 0.000 0.941 27 K CA -0.592 55.668 56.287 -0.046 0.000 0.825 27 K CB 2.287 34.831 32.500 0.073 0.000 1.119 27 K HN 0.742 nan 8.250 nan 0.000 0.430 28 V N 3.681 123.589 119.914 -0.009 0.000 2.841 28 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 28 V C -2.154 174.006 176.094 0.110 0.000 1.090 28 V CA -0.410 61.777 62.300 -0.188 0.000 0.930 28 V CB 1.230 32.930 31.823 -0.206 0.000 1.014 28 V HN 0.943 nan 8.190 nan 0.000 0.425 29 W N 3.618 124.963 121.300 0.075 0.000 3.005 29 W HA 0.768 5.427 4.660 -0.000 0.000 0.343 29 W C -3.206 173.365 176.519 0.087 0.000 1.243 29 W CA -2.334 55.061 57.345 0.083 0.000 1.186 29 W CB 0.453 29.926 29.460 0.022 0.000 1.453 29 W HN 0.389 nan 8.180 nan 0.000 0.575 30 P HA 0.202 nan 4.420 nan 0.000 0.258 30 P C 0.890 178.337 177.300 0.245 0.000 1.187 30 P CA 2.769 65.995 63.100 0.209 0.000 0.767 30 P CB 0.303 32.114 31.700 0.185 0.000 0.770 31 G N 2.217 111.063 108.800 0.075 0.000 2.234 31 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.235 31 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.235 31 G C 0.369 175.226 174.900 -0.071 0.000 0.997 31 G CA -0.209 44.930 45.100 0.066 0.000 0.623 31 G HN 0.946 nan 8.290 nan 0.000 0.514 32 G N -1.525 106.994 108.800 -0.468 0.000 2.490 32 G HA2 0.894 4.853 3.960 -0.000 0.000 0.308 32 G HA3 0.894 4.853 3.960 -0.000 0.000 0.308 32 G C -0.608 173.468 174.900 -1.373 0.000 1.286 32 G CA 0.945 45.620 45.100 -0.708 0.000 0.825 32 G HN 2.018 nan 8.290 nan 0.000 0.479 33 S N -1.308 113.737 115.700 -1.091 0.000 2.588 33 S HA 0.860 5.330 4.470 -0.000 0.000 0.269 33 S C -1.129 173.173 174.600 -0.497 0.000 1.157 33 S CA -0.768 56.873 58.200 -0.932 0.000 0.824 33 S CB 2.591 65.530 63.200 -0.435 0.000 1.126 33 S HN 1.002 nan 8.310 nan 0.000 0.464 34 R N -0.190 120.057 120.500 -0.422 0.000 2.680 34 R HA 0.527 4.866 4.340 -0.000 0.000 0.269 34 R C -1.180 174.863 176.300 -0.428 0.000 1.026 34 R CA -0.485 55.524 56.100 -0.153 0.000 0.889 34 R CB 2.087 32.507 30.300 0.200 0.000 1.241 34 R HN 0.833 nan 8.270 nan 0.000 0.463 35 T N 2.044 116.514 114.554 -0.139 0.000 2.928 35 T HA 0.020 4.369 4.350 -0.000 0.000 0.305 35 T C -0.831 173.958 174.700 0.148 0.000 1.035 35 T CA 0.522 62.630 62.100 0.013 0.000 1.145 35 T CB 0.176 69.167 68.868 0.205 0.000 0.963 35 T HN 0.291 nan 8.240 nan 0.000 0.545 36 W N 3.456 124.721 121.300 -0.058 0.000 2.478 36 W HA 0.511 5.171 4.660 0.000 0.000 0.318 36 W C -0.559 175.967 176.519 0.013 0.000 1.062 36 W CA -1.341 55.995 57.345 -0.014 0.000 1.210 36 W CB 0.678 30.128 29.460 -0.016 0.000 1.325 36 W HN 0.556 nan 8.180 nan 0.000 0.496 49 V N 2.327 122.277 119.914 0.061 0.000 2.506 49 V HA 0.154 4.274 4.120 -0.000 0.000 0.296 49 V C 0.112 176.225 176.094 0.031 0.000 1.004 49 V CA 0.268 62.634 62.300 0.110 0.000 1.150 49 V CB 0.389 32.273 31.823 0.103 0.000 0.911 49 V HN 0.516 nan 8.190 nan 0.000 0.476 50 Q N 7.584 127.396 119.800 0.020 0.000 2.205 50 Q HA 0.351 4.691 4.340 -0.000 0.000 0.249 50 Q C -1.404 174.518 176.000 -0.131 0.000 0.948 50 Q CA -2.369 53.403 55.803 -0.052 0.000 0.895 50 Q CB 1.156 29.868 28.738 -0.044 0.000 1.249 50 Q HN 0.334 nan 8.270 nan 0.000 0.458 51 P HA -0.264 nan 4.420 nan 0.000 0.216 51 P C 0.834 177.909 177.300 -0.375 0.000 1.157 51 P CA 2.291 65.076 63.100 -0.525 0.000 0.880 51 P CB 0.023 31.148 31.700 -0.959 0.000 0.791 52 A N 0.476 123.141 122.820 -0.258 0.000 1.971 52 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 52 A C 2.090 179.604 177.584 -0.116 0.000 1.182 52 A CA 2.397 54.340 52.037 -0.156 0.000 0.649 52 A CB -1.439 17.506 19.000 -0.092 0.000 0.818 52 A HN 0.194 nan 8.150 nan 0.000 0.458 53 D N -0.575 119.767 120.400 -0.096 0.000 2.144 53 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 53 D C 1.899 178.025 176.300 -0.289 0.000 0.978 53 D CA 1.947 55.869 54.000 -0.130 0.000 0.833 53 D CB -0.173 40.602 40.800 -0.041 0.000 0.961 53 D HN 0.552 nan 8.370 nan 0.000 0.470 54 V N -1.560 118.223 119.914 -0.218 0.000 3.621 54 V HA 0.157 4.277 4.120 -0.000 0.000 0.285 54 V C 1.947 177.980 176.094 -0.103 0.000 1.346 54 V CA 0.065 62.252 62.300 -0.188 0.000 1.104 54 V CB 0.058 31.812 31.823 -0.115 0.000 0.913 54 V HN -0.096 nan 8.190 nan 0.000 0.432 55 K N 1.155 121.495 120.400 -0.100 0.000 2.097 55 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 55 K C 2.145 178.657 176.600 -0.147 0.000 1.049 55 K CA 1.984 58.235 56.287 -0.059 0.000 0.933 55 K CB -0.034 32.417 32.500 -0.082 0.000 0.717 55 K HN 0.675 nan 8.250 nan 0.000 0.442 56 E N 0.127 120.204 120.200 -0.205 0.000 2.208 56 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 56 E C 1.760 178.086 176.600 -0.458 0.000 0.988 56 E CA 0.615 56.820 56.400 -0.326 0.000 0.828 56 E CB 0.289 29.788 29.700 -0.335 0.000 0.763 56 E HN 0.129 nan 8.360 nan 0.000 0.478 57 V N 0.457 120.193 119.914 -0.297 0.000 2.307 57 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 57 V C 2.435 178.424 176.094 -0.175 0.000 1.045 57 V CA 1.267 63.453 62.300 -0.189 0.000 1.024 57 V CB -0.386 31.415 31.823 -0.036 0.000 0.651 57 V HN 0.165 nan 8.190 nan 0.000 0.449 58 V N 0.058 119.874 119.914 -0.163 0.000 2.324 58 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 58 V C 2.363 178.337 176.094 -0.200 0.000 1.060 58 V CA 2.154 64.344 62.300 -0.184 0.000 1.042 58 V CB -0.758 30.910 31.823 -0.259 0.000 0.650 58 V HN 0.613 nan 8.190 nan 0.000 0.450 59 E N -0.483 119.581 120.200 -0.226 0.000 2.409 59 E HA -0.147 4.202 4.350 -0.000 0.000 0.198 59 E C 1.995 178.470 176.600 -0.210 0.000 1.024 59 E CA 0.464 56.739 56.400 -0.208 0.000 0.861 59 E CB 0.041 29.610 29.700 -0.218 0.000 0.788 59 E HN 0.467 nan 8.360 nan 0.000 0.521 60 K N -0.466 119.783 120.400 -0.252 0.000 2.356 60 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 60 K C 0.571 177.127 176.600 -0.074 0.000 1.037 60 K CA 0.671 56.828 56.287 -0.216 0.000 1.014 60 K CB 1.008 33.275 32.500 -0.389 0.000 0.815 60 K HN 0.163 nan 8.250 nan 0.000 0.507 61 G N 1.883 110.643 108.800 -0.066 0.000 3.292 61 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.636 61 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.636 61 G C -0.402 174.506 174.900 0.014 0.000 1.069 61 G CA -0.080 45.005 45.100 -0.025 0.000 0.890 61 G HN 0.170 nan 8.290 nan 0.000 0.427 62 V N 0.172 120.092 119.914 0.009 0.000 3.007 62 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 62 V C 0.957 177.062 176.094 0.018 0.000 1.120 62 V CA 0.020 62.341 62.300 0.036 0.000 0.980 62 V CB 1.946 33.806 31.823 0.060 0.000 1.033 62 V HN 0.933 nan 8.190 nan 0.000 0.429 63 Q N 1.060 120.874 119.800 0.023 0.000 2.339 63 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 63 Q C 0.290 176.299 176.000 0.016 0.000 0.925 63 Q CA 1.008 56.819 55.803 0.013 0.000 0.898 63 Q CB 0.629 29.373 28.738 0.011 0.000 1.013 63 Q HN 0.937 nan 8.270 nan 0.000 0.504 64 T N 0.495 115.067 114.554 0.031 0.000 2.916 64 T HA 0.512 4.861 4.350 -0.000 0.000 0.298 64 T C -1.702 173.032 174.700 0.057 0.000 1.031 64 T CA -0.563 61.559 62.100 0.037 0.000 0.993 64 T CB 1.778 70.672 68.868 0.043 0.000 1.045 64 T HN 0.197 nan 8.240 nan 0.000 0.454 65 L N 3.463 124.708 121.223 0.036 0.000 2.349 65 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 65 L C -1.048 175.819 176.870 -0.005 0.000 0.996 65 L CA -0.737 54.115 54.840 0.020 0.000 0.825 65 L CB 1.211 43.257 42.059 -0.021 0.000 1.243 65 L HN 0.420 nan 8.230 nan 0.000 0.412 66 V N 6.328 126.240 119.914 -0.004 0.000 2.432 66 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 66 V C 0.163 176.045 176.094 -0.353 0.000 1.043 66 V CA -0.220 62.038 62.300 -0.070 0.000 0.925 66 V CB 1.451 33.357 31.823 0.138 0.000 0.985 66 V HN 0.538 nan 8.190 nan 0.000 0.466 67 I N 4.211 124.629 120.570 -0.253 0.000 2.328 67 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 67 I C 0.894 176.888 176.117 -0.205 0.000 1.012 67 I CA 0.099 61.218 61.300 -0.301 0.000 1.195 67 I CB 1.464 39.371 38.000 -0.155 0.000 1.350 67 I HN 0.705 nan 8.210 nan 0.000 0.464 68 G N 5.546 114.175 108.800 -0.284 0.000 2.475 68 G HA2 0.345 4.305 3.960 -0.000 0.000 0.322 68 G HA3 0.345 4.305 3.960 -0.000 0.000 0.322 68 G C 0.542 175.520 174.900 0.129 0.000 1.044 68 G CA -0.658 44.459 45.100 0.028 0.000 1.047 68 G HN 0.810 nan 8.290 nan 0.000 0.436 69 R N 2.505 123.077 120.500 0.119 0.000 2.702 69 R HA 0.558 4.898 4.340 -0.000 0.000 0.314 69 R C 0.745 177.151 176.300 0.176 0.000 1.152 69 R CA 0.045 56.227 56.100 0.137 0.000 1.097 69 R CB -0.041 30.306 30.300 0.077 0.000 1.343 69 R HN 0.871 nan 8.270 nan 0.000 0.575 73 E N 0.738 121.000 120.200 0.104 0.000 2.403 73 E HA -0.312 4.037 4.350 -0.000 0.000 0.241 73 E C 1.123 177.768 176.600 0.075 0.000 1.201 73 E CA 0.534 56.987 56.400 0.088 0.000 0.721 73 E CB -1.987 27.756 29.700 0.071 0.000 1.245 73 E HN 0.859 nan 8.360 nan 0.000 0.392 74 A N 0.014 122.887 122.820 0.087 0.000 2.066 74 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 74 A C 1.109 178.710 177.584 0.029 0.000 1.157 74 A CA 0.443 52.518 52.037 0.063 0.000 0.670 74 A CB 0.159 19.208 19.000 0.082 0.000 0.804 74 A HN 0.234 nan 8.150 nan 0.000 0.453 75 L N 1.095 122.330 121.223 0.020 0.000 2.361 75 L HA 0.202 4.541 4.340 -0.000 0.000 0.278 75 L C 0.232 177.096 176.870 -0.009 0.000 1.113 75 L CA 0.170 54.982 54.840 -0.045 0.000 0.849 75 L CB 0.594 42.578 42.059 -0.125 0.000 1.155 75 L HN 0.167 nan 8.230 nan 0.000 0.452 76 K N 2.945 123.335 120.400 -0.017 0.000 2.258 76 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 76 K C -1.055 175.549 176.600 0.007 0.000 1.007 76 K CA -0.399 55.887 56.287 -0.001 0.000 0.941 76 K CB 1.051 33.548 32.500 -0.006 0.000 0.966 76 K HN 0.358 nan 8.250 nan 0.000 0.480 77 V N 4.885 124.807 119.914 0.012 0.000 2.439 77 V HA 0.184 4.304 4.120 -0.000 0.000 0.277 77 V C -2.096 174.005 176.094 0.012 0.000 1.008 77 V CA -1.649 60.659 62.300 0.015 0.000 0.846 77 V CB 0.900 32.733 31.823 0.016 0.000 1.031 77 V HN 0.789 nan 8.190 nan 0.000 0.441 78 P HA 0.181 nan 4.420 nan 0.000 0.272 78 P C 1.152 178.461 177.300 0.015 0.000 1.223 78 P CA -0.050 63.055 63.100 0.008 0.000 0.784 78 P CB 1.272 32.973 31.700 0.002 0.000 0.923 79 S N 1.052 116.762 115.700 0.016 0.000 2.383 79 S HA -0.206 4.263 4.470 -0.000 0.000 0.229 79 S C 1.961 176.580 174.600 0.032 0.000 1.030 79 S CA 1.516 59.729 58.200 0.022 0.000 1.002 79 S CB -1.488 61.722 63.200 0.018 0.000 0.829 79 S HN 0.646 nan 8.310 nan 0.000 0.467 80 S N 1.685 117.401 115.700 0.027 0.000 2.387 80 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 80 S C 1.890 176.529 174.600 0.065 0.000 1.035 80 S CA 1.827 60.049 58.200 0.037 0.000 1.014 80 S CB -1.735 61.473 63.200 0.014 0.000 0.836 80 S HN 0.590 nan 8.310 nan 0.000 0.466 81 T N 2.084 116.664 114.554 0.044 0.000 2.674 81 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 81 T C 1.927 176.706 174.700 0.133 0.000 1.039 81 T CA 1.550 63.688 62.100 0.063 0.000 1.150 81 T CB -0.651 68.227 68.868 0.016 0.000 0.864 81 T HN 0.308 nan 8.240 nan 0.000 0.427 82 V N 1.768 121.729 119.914 0.078 0.000 2.343 82 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 82 V C 2.665 178.805 176.094 0.076 0.000 1.051 82 V CA 1.569 63.908 62.300 0.065 0.000 1.036 82 V CB -0.556 31.288 31.823 0.035 0.000 0.654 82 V HN 0.387 nan 8.190 nan 0.000 0.451 83 E N -0.602 119.646 120.200 0.080 0.000 2.110 83 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 83 E C 1.954 178.611 176.600 0.095 0.000 0.988 83 E CA 1.515 57.954 56.400 0.066 0.000 0.804 83 E CB -0.544 29.189 29.700 0.056 0.000 0.745 83 E HN 0.795 nan 8.360 nan 0.000 0.458 84 Y N 1.602 121.917 120.300 0.025 0.000 2.097 84 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 84 Y C 2.156 178.141 175.900 0.142 0.000 1.152 84 Y CA 1.593 59.735 58.100 0.070 0.000 1.136 84 Y CB -0.469 38.026 38.460 0.059 0.000 0.975 84 Y HN -0.062 nan 8.280 nan 0.000 0.498 85 L N 0.174 121.416 121.223 0.031 0.000 2.043 85 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 85 L C 2.519 179.353 176.870 -0.059 0.000 1.075 85 L CA 2.000 56.799 54.840 -0.068 0.000 0.752 85 L CB -0.657 41.412 42.059 0.015 0.000 0.891 85 L HN 0.205 nan 8.230 nan 0.000 0.432 86 K N 0.161 120.540 120.400 -0.034 0.000 2.025 86 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 86 K C 2.186 178.735 176.600 -0.085 0.000 1.049 86 K CA 1.066 57.328 56.287 -0.042 0.000 0.933 86 K CB -0.085 32.401 32.500 -0.023 0.000 0.714 86 K HN 0.097 nan 8.250 nan 0.000 0.438 87 K N 0.376 120.700 120.400 -0.127 0.000 2.144 87 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 87 K C 0.878 177.265 176.600 -0.356 0.000 1.047 87 K CA 1.823 57.966 56.287 -0.240 0.000 0.927 87 K CB -0.125 32.202 32.500 -0.288 0.000 0.716 87 K HN 0.342 nan 8.250 nan 0.000 0.454 88 H N -1.757 117.182 119.070 -0.219 0.000 2.519 88 H HA 0.197 4.753 4.556 -0.000 0.000 0.289 88 H C 0.610 175.854 175.328 -0.139 0.000 1.040 88 H CA 0.450 56.373 56.048 -0.208 0.000 1.165 88 H CB 0.811 30.382 29.762 -0.317 0.000 1.462 88 H HN 0.490 nan 8.280 nan 0.000 0.555 89 G N 1.057 109.834 108.800 -0.038 0.000 2.176 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 89 G C 0.009 174.900 174.900 -0.016 0.000 1.024 89 G CA 0.066 45.150 45.100 -0.028 0.000 0.755 89 G HN 0.385 nan 8.290 nan 0.000 0.507 90 I N 0.596 121.156 120.570 -0.017 0.000 2.359 90 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 90 I C 0.004 176.116 176.117 -0.007 0.000 0.987 90 I CA -0.854 60.438 61.300 -0.013 0.000 1.225 90 I CB 1.424 39.410 38.000 -0.022 0.000 1.366 90 I HN 0.055 nan 8.210 nan 0.000 0.466 91 D N 6.501 126.902 120.400 0.000 0.000 2.343 91 D HA 0.200 4.840 4.640 -0.000 0.000 0.255 91 D C -0.758 175.547 176.300 0.009 0.000 1.187 91 D CA 0.045 54.048 54.000 0.005 0.000 0.875 91 D CB 1.086 41.891 40.800 0.009 0.000 1.136 91 D HN 0.085 nan 8.370 nan 0.000 0.469 92 V N 5.913 125.832 119.914 0.007 0.000 2.398 92 V HA 0.475 4.594 4.120 -0.000 0.000 0.286 92 V C 0.261 176.361 176.094 0.010 0.000 1.026 92 V CA -0.868 61.435 62.300 0.005 0.000 0.868 92 V CB 1.485 33.309 31.823 0.003 0.000 0.982 92 V HN 0.422 nan 8.190 nan 0.000 0.443 93 R N 3.696 124.202 120.500 0.010 0.000 2.393 93 R HA 0.601 4.941 4.340 -0.000 0.000 0.315 93 R C -1.252 175.051 176.300 0.004 0.000 0.952 93 R CA -0.597 55.515 56.100 0.020 0.000 0.842 93 R CB 1.859 32.186 30.300 0.045 0.000 1.163 93 R HN 0.465 nan 8.270 nan 0.000 0.450 94 V N 5.720 125.640 119.914 0.011 0.000 2.357 94 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 94 V C -0.070 176.042 176.094 0.029 0.000 1.018 94 V CA -0.566 61.738 62.300 0.008 0.000 0.841 94 V CB 1.194 33.022 31.823 0.010 0.000 0.991 94 V HN 0.561 nan 8.190 nan 0.000 0.437 95 L N 2.593 123.839 121.223 0.039 0.000 2.469 95 L HA 0.483 4.823 4.340 -0.000 0.000 0.256 95 L C -0.168 176.750 176.870 0.081 0.000 1.006 95 L CA -0.630 54.248 54.840 0.063 0.000 0.832 95 L CB 1.993 44.100 42.059 0.079 0.000 1.421 95 L HN 0.497 nan 8.230 nan 0.000 0.410 96 Q N 0.326 120.177 119.800 0.084 0.000 2.333 96 Q HA -0.020 4.320 4.340 -0.000 0.000 0.299 96 Q C 0.397 176.469 176.000 0.121 0.000 1.067 96 Q CA 0.769 56.630 55.803 0.097 0.000 0.943 96 Q CB 1.207 29.997 28.738 0.087 0.000 1.233 96 Q HN 0.816 nan 8.270 nan 0.000 0.401 97 T N 3.723 118.355 114.554 0.131 0.000 2.833 97 T HA -0.140 4.209 4.350 -0.000 0.000 0.269 97 T C 1.261 176.057 174.700 0.160 0.000 1.054 97 T CA 1.741 63.947 62.100 0.178 0.000 1.135 97 T CB 0.077 69.035 68.868 0.149 0.000 0.869 97 T HN 0.609 nan 8.240 nan 0.000 0.466 98 E N 0.860 121.126 120.200 0.110 0.000 2.150 98 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 98 E C 2.398 179.055 176.600 0.096 0.000 0.985 98 E CA 0.842 57.294 56.400 0.087 0.000 0.814 98 E CB -0.024 29.720 29.700 0.074 0.000 0.752 98 E HN 0.571 nan 8.360 nan 0.000 0.466 99 Q N -0.178 119.686 119.800 0.106 0.000 2.269 99 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 99 Q C 2.099 178.183 176.000 0.140 0.000 0.946 99 Q CA 0.827 56.691 55.803 0.103 0.000 0.877 99 Q CB 0.115 28.905 28.738 0.086 0.000 0.963 99 Q HN 0.195 nan 8.270 nan 0.000 0.472 100 A N 0.514 123.447 122.820 0.188 0.000 1.877 100 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 100 A C 2.296 180.115 177.584 0.392 0.000 1.186 100 A CA 1.296 53.511 52.037 0.297 0.000 0.620 100 A CB -0.730 18.482 19.000 0.354 0.000 0.822 100 A HN 0.203 nan 8.150 nan 0.000 0.443 101 V N 0.021 120.079 119.914 0.240 0.000 2.427 101 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 101 V C 2.464 178.628 176.094 0.116 0.000 1.051 101 V CA 2.366 64.695 62.300 0.049 0.000 1.048 101 V CB -0.630 31.127 31.823 -0.110 0.000 0.666 101 V HN 0.549 nan 8.190 nan 0.000 0.456 102 K N -0.135 120.329 120.400 0.106 0.000 2.025 102 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 102 K C 2.204 178.865 176.600 0.103 0.000 1.049 102 K CA 1.776 58.115 56.287 0.086 0.000 0.933 102 K CB -0.155 32.385 32.500 0.065 0.000 0.714 102 K HN 0.489 nan 8.250 nan 0.000 0.438 103 E N 0.202 120.483 120.200 0.135 0.000 2.031 103 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 103 E C 1.899 178.593 176.600 0.156 0.000 0.994 103 E CA 1.295 57.772 56.400 0.129 0.000 0.800 103 E CB -0.222 29.561 29.700 0.137 0.000 0.752 103 E HN 0.302 nan 8.360 nan 0.000 0.447 104 Y N 1.652 122.028 120.300 0.127 0.000 2.014 104 Y HA -0.341 4.209 4.550 -0.000 0.000 0.272 104 Y C 1.967 177.904 175.900 0.061 0.000 1.164 104 Y CA 2.404 60.586 58.100 0.137 0.000 1.114 104 Y CB -0.551 38.059 38.460 0.250 0.000 0.961 104 Y HN 0.121 nan 8.280 nan 0.000 0.489 105 N N 0.465 119.198 118.700 0.054 0.000 2.192 105 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 105 N C 1.881 177.342 175.510 -0.081 0.000 1.013 105 N CA 1.483 54.501 53.050 -0.054 0.000 0.863 105 N CB -0.799 37.711 38.487 0.038 0.000 0.990 105 N HN 0.597 nan 8.380 nan 0.000 0.430 106 A N 0.984 123.782 122.820 -0.036 0.000 1.898 106 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 106 A C 2.368 179.914 177.584 -0.064 0.000 1.181 106 A CA 0.811 52.829 52.037 -0.033 0.000 0.620 106 A CB -0.672 18.328 19.000 -0.000 0.000 0.819 106 A HN 0.215 nan 8.150 nan 0.000 0.442 107 L N -0.388 120.781 121.223 -0.089 0.000 2.042 107 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 107 L C 2.544 179.315 176.870 -0.165 0.000 1.076 107 L CA 1.238 56.011 54.840 -0.112 0.000 0.749 107 L CB -0.785 41.212 42.059 -0.103 0.000 0.893 107 L HN 0.247 nan 8.230 nan 0.000 0.432 108 V N 0.360 120.108 119.914 -0.278 0.000 2.255 108 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 108 V C 2.757 178.774 176.094 -0.129 0.000 1.051 108 V CA 2.018 64.168 62.300 -0.250 0.000 1.018 108 V CB -1.001 30.638 31.823 -0.306 0.000 0.641 108 V HN 0.514 nan 8.190 nan 0.000 0.445 109 A N 0.478 123.237 122.820 -0.101 0.000 2.070 109 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 109 A C 2.003 179.559 177.584 -0.046 0.000 1.159 109 A CA 1.596 53.597 52.037 -0.060 0.000 0.656 109 A CB -0.445 18.529 19.000 -0.043 0.000 0.800 109 A HN 0.812 nan 8.150 nan 0.000 0.453 110 Q N -1.546 118.224 119.800 -0.050 0.000 2.212 110 Q HA 0.445 4.784 4.340 -0.000 0.000 0.213 110 Q C 0.740 176.718 176.000 -0.036 0.000 0.874 110 Q CA 0.278 56.060 55.803 -0.035 0.000 0.965 110 Q CB -0.498 28.224 28.738 -0.026 0.000 1.074 110 Q HN 0.695 nan 8.270 nan 0.000 0.473 111 G N 0.419 109.192 108.800 -0.046 0.000 2.225 111 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 111 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 111 G C 0.075 174.956 174.900 -0.033 0.000 1.024 111 G CA 0.276 45.353 45.100 -0.038 0.000 0.784 111 G HN 0.345 nan 8.290 nan 0.000 0.507 112 V N 0.223 120.110 119.914 -0.044 0.000 2.811 112 V HA 0.207 4.326 4.120 -0.000 0.000 0.302 112 V C 1.475 177.553 176.094 -0.027 0.000 1.063 112 V CA -0.253 62.028 62.300 -0.032 0.000 1.088 112 V CB 1.091 32.894 31.823 -0.034 0.000 0.982 112 V HN 0.431 nan 8.190 nan 0.000 0.485 113 R N 2.964 123.464 120.500 -0.000 0.000 2.605 113 R HA 0.255 4.595 4.340 -0.000 0.000 0.271 113 R C -0.524 175.802 176.300 0.042 0.000 1.418 113 R CA -0.022 56.093 56.100 0.026 0.000 1.102 113 R CB 0.369 30.690 30.300 0.034 0.000 1.131 113 R HN 0.456 nan 8.270 nan 0.000 0.554 114 V N 2.007 121.946 119.914 0.042 0.000 2.547 114 V HA 0.786 4.906 4.120 -0.000 0.000 0.299 114 V C 0.189 176.446 176.094 0.271 0.000 1.040 114 V CA -0.286 62.071 62.300 0.095 0.000 0.913 114 V CB 1.809 33.613 31.823 -0.032 0.000 0.992 114 V HN 0.776 nan 8.190 nan 0.000 0.449 115 G N 3.132 112.114 108.800 0.303 0.000 3.042 115 G HA2 0.903 4.862 3.960 -0.000 0.000 0.278 115 G HA3 0.903 4.862 3.960 -0.000 0.000 0.278 115 G C -0.383 174.668 174.900 0.251 0.000 1.371 115 G CA -0.406 44.901 45.100 0.346 0.000 1.009 115 G HN 1.483 nan 8.290 nan 0.000 0.523 116 G N -2.287 106.553 108.800 0.066 0.000 2.466 116 G HA2 0.646 4.606 3.960 -0.000 0.000 0.291 116 G HA3 0.646 4.606 3.960 -0.000 0.000 0.291 116 G C -1.474 173.171 174.900 -0.425 0.000 1.460 116 G CA 0.294 45.225 45.100 -0.282 0.000 0.791 116 G HN 1.864 nan 8.290 nan 0.000 0.505 117 V N -2.294 117.107 119.914 -0.854 0.000 2.686 117 V HA 0.925 5.045 4.120 -0.000 0.000 0.306 117 V C -1.479 174.156 176.094 -0.765 0.000 1.065 117 V CA -1.253 60.618 62.300 -0.714 0.000 0.894 117 V CB 1.323 32.530 31.823 -1.027 0.000 1.004 117 V HN 0.755 nan 8.190 nan 0.000 0.424 118 F N 2.989 122.992 119.950 0.089 0.000 2.547 118 F HA 0.663 5.189 4.527 -0.000 0.000 0.316 118 F C -0.296 175.720 175.800 0.360 0.000 1.121 118 F CA -0.590 57.516 58.000 0.177 0.000 0.911 118 F CB 1.968 40.979 39.000 0.018 0.000 1.179 118 F HN 0.869 nan 8.300 nan 0.000 0.443 119 H N 0.749 120.009 119.070 0.317 0.000 2.504 119 H HA 0.402 4.958 4.556 -0.000 0.000 0.322 119 H C 0.280 175.600 175.328 -0.015 0.000 1.055 119 H CA -0.784 55.319 56.048 0.091 0.000 1.231 119 H CB 1.716 31.482 29.762 0.007 0.000 1.417 119 H HN 0.502 nan 8.280 nan 0.000 0.472 120 S N 2.074 117.492 115.700 -0.470 0.000 2.568 120 S HA 0.149 4.619 4.470 -0.000 0.000 0.232 120 S C 0.456 174.511 174.600 -0.907 0.000 0.975 120 S CA 0.160 58.080 58.200 -0.466 0.000 0.949 120 S CB -0.220 62.822 63.200 -0.264 0.000 0.829 120 S HN 0.721 nan 8.310 nan 0.000 0.479 121 T N -1.944 111.847 114.554 -1.272 0.000 2.598 121 T HA 0.586 4.936 4.350 -0.000 0.000 0.254 121 T C 0.525 174.683 174.700 -0.903 0.000 0.889 121 T CA -0.615 60.496 62.100 -1.648 0.000 1.091 121 T CB 0.441 68.620 68.868 -1.149 0.000 1.437 121 T HN 0.202 nan 8.240 nan 0.000 0.542 122 C N 0.000 119.093 119.300 -0.345 0.000 2.653 122 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 122 C CA 0.000 59.090 59.018 0.120 0.000 1.963 122 C CB 0.000 27.920 27.740 0.300 0.000 2.134 122 C HN 0.000 nan 8.230 nan 0.000 0.568