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 3gxx_1_C DATA FIRST_RESID 8 DATA SEQUENCE INHPYYFPFN GKQAEDYLRS KERGDFVIRQ SSRXXDHLAI TWKLDKDLFQ DATA SEQUENCE HVDIQEXEKE NPXXXGKVLV VEGQRYHDLD QIIVEYLQNK IRLLNE 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.037 176.117 -0.134 0.000 1.063 8 I CA 0.000 61.088 61.300 -0.353 0.000 1.566 8 I CB 0.000 37.795 38.000 -0.341 0.000 1.214 9 N N 4.039 122.703 118.700 -0.061 0.000 2.477 9 N HA 0.661 5.402 4.740 0.001 0.000 0.284 9 N C -1.365 174.187 175.510 0.069 0.000 1.182 9 N CA 0.054 53.099 53.050 -0.008 0.000 0.949 9 N CB 1.547 40.032 38.487 -0.003 0.000 1.204 9 N HN 0.841 nan 8.380 nan 0.000 0.526 10 H N -0.081 118.993 119.070 0.007 0.000 3.085 10 H HA 0.326 4.883 4.556 0.002 0.000 0.356 10 H C -2.033 173.255 175.328 -0.066 0.000 1.178 10 H CA -1.252 54.800 56.048 0.007 0.000 1.214 10 H CB 1.969 31.764 29.762 0.055 0.000 1.881 10 H HN 0.365 nan 8.280 nan 0.000 0.538 11 P HA -0.185 nan 4.420 nan 0.000 0.216 11 P C 0.503 177.643 177.300 -0.266 0.000 1.150 11 P CA 1.500 64.433 63.100 -0.278 0.000 0.843 11 P CB 0.063 31.600 31.700 -0.272 0.000 0.787 12 Y N -3.439 116.995 120.300 0.223 0.000 2.511 12 Y HA 0.067 4.618 4.550 0.001 0.000 0.279 12 Y C 1.075 177.054 175.900 0.131 0.000 1.157 12 Y CA -0.311 57.903 58.100 0.190 0.000 1.300 12 Y CB -0.420 38.175 38.460 0.225 0.000 1.052 12 Y HN -0.090 nan 8.280 nan 0.000 0.529 13 Y N 0.672 120.983 120.300 0.018 0.000 2.316 13 Y HA 0.417 4.970 4.550 0.004 0.000 0.331 13 Y C -1.386 174.205 175.900 -0.515 0.000 1.083 13 Y CA -1.471 56.560 58.100 -0.114 0.000 1.206 13 Y CB 0.048 38.465 38.460 -0.072 0.000 1.195 13 Y HN -0.111 nan 8.280 nan 0.000 0.497 14 F N 7.345 126.562 119.950 -1.221 0.000 2.540 14 F HA 0.412 4.940 4.527 0.001 0.000 0.317 14 F C -2.101 172.757 175.800 -1.570 0.000 1.104 14 F CA -2.428 54.671 58.000 -1.503 0.000 0.913 14 F CB 2.159 40.024 39.000 -1.892 0.000 1.170 14 F HN 0.419 nan 8.300 nan 0.000 0.450 15 P HA 0.111 nan 4.420 nan 0.000 0.220 15 P C -0.903 176.344 177.300 -0.089 0.000 1.806 15 P CA 0.196 63.036 63.100 -0.433 0.000 0.976 15 P CB -0.510 31.091 31.700 -0.165 0.000 1.952 16 F N 1.747 121.644 119.950 -0.088 0.000 2.432 16 F HA 0.306 4.834 4.527 0.002 0.000 0.329 16 F C 1.363 177.162 175.800 -0.001 0.000 1.076 16 F CA -1.579 56.393 58.000 -0.047 0.000 1.018 16 F CB 0.502 39.454 39.000 -0.081 0.000 1.201 16 F HN 0.064 nan 8.300 nan 0.000 0.489 17 N N -0.170 118.648 118.700 0.196 0.000 2.366 17 N HA 0.257 4.998 4.740 0.001 0.000 0.277 17 N C 1.149 176.716 175.510 0.095 0.000 1.275 17 N CA -0.012 53.104 53.050 0.111 0.000 0.964 17 N CB -0.245 38.271 38.487 0.049 0.000 1.167 17 N HN 0.600 nan 8.380 nan 0.000 0.568 18 G N -0.639 108.186 108.800 0.041 0.000 2.442 18 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 18 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 18 G C 1.412 176.316 174.900 0.006 0.000 1.141 18 G CA 0.957 46.075 45.100 0.030 0.000 0.763 18 G HN 0.577 nan 8.290 nan 0.000 0.554 19 K N 0.010 120.367 120.400 -0.072 0.000 2.044 19 K HA 0.077 4.398 4.320 0.001 0.000 0.204 19 K C 2.783 179.263 176.600 -0.201 0.000 1.049 19 K CA 1.024 57.234 56.287 -0.128 0.000 0.945 19 K CB -0.190 32.245 32.500 -0.108 0.000 0.724 19 K HN 0.341 nan 8.250 nan 0.000 0.440 20 Q N -0.456 119.209 119.800 -0.225 0.000 2.124 20 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 20 Q C 2.051 177.702 176.000 -0.581 0.000 0.977 20 Q CA 1.537 57.073 55.803 -0.444 0.000 0.850 20 Q CB -0.192 28.217 28.738 -0.548 0.000 0.901 20 Q HN 0.358 nan 8.270 nan 0.000 0.429 21 A N 1.273 123.916 122.820 -0.296 0.000 1.908 21 A HA -0.258 4.063 4.320 0.001 0.000 0.218 21 A C 1.832 179.319 177.584 -0.162 0.000 1.181 21 A CA 1.613 53.611 52.037 -0.064 0.000 0.627 21 A CB -0.412 18.698 19.000 0.182 0.000 0.818 21 A HN 0.355 nan 8.150 nan 0.000 0.445 22 E N -0.279 119.708 120.200 -0.354 0.000 2.051 22 E HA -0.197 4.154 4.350 0.001 0.000 0.192 22 E C 1.537 177.778 176.600 -0.598 0.000 0.991 22 E CA 1.211 57.074 56.400 -0.895 0.000 0.799 22 E CB -0.222 28.804 29.700 -1.123 0.000 0.748 22 E HN 0.522 nan 8.360 nan 0.000 0.449 23 D N 0.028 120.205 120.400 -0.371 0.000 2.117 23 D HA -0.178 4.463 4.640 0.001 0.000 0.197 23 D C 1.677 177.872 176.300 -0.174 0.000 0.987 23 D CA 0.883 54.741 54.000 -0.237 0.000 0.829 23 D CB -0.355 40.305 40.800 -0.233 0.000 0.961 23 D HN 0.226 nan 8.370 nan 0.000 0.460 24 Y N 0.814 120.898 120.300 -0.359 0.000 2.333 24 Y HA -0.073 4.478 4.550 0.002 0.000 0.290 24 Y C 1.816 177.631 175.900 -0.141 0.000 1.144 24 Y CA 1.141 59.073 58.100 -0.280 0.000 1.228 24 Y CB -0.118 38.132 38.460 -0.350 0.000 0.985 24 Y HN -0.058 nan 8.280 nan 0.000 0.542 25 L N -0.609 120.561 121.223 -0.088 0.000 2.446 25 L HA 0.030 4.371 4.340 0.001 0.000 0.219 25 L C 2.379 179.290 176.870 0.068 0.000 1.116 25 L CA 0.308 55.144 54.840 -0.006 0.000 0.844 25 L CB -0.302 41.917 42.059 0.266 0.000 0.970 25 L HN 0.050 nan 8.230 nan 0.000 0.457 26 R N 0.279 120.817 120.500 0.064 0.000 2.103 26 R HA -0.179 4.162 4.340 0.001 0.000 0.242 26 R C 2.315 178.618 176.300 0.005 0.000 1.142 26 R CA 1.944 58.106 56.100 0.104 0.000 0.960 26 R CB -0.335 30.003 30.300 0.062 0.000 0.858 26 R HN 0.411 nan 8.270 nan 0.000 0.439 27 S N -0.130 115.520 115.700 -0.083 0.000 2.593 27 S HA 0.117 4.588 4.470 0.001 0.000 0.217 27 S C 0.504 175.043 174.600 -0.102 0.000 0.966 27 S CA -0.104 58.042 58.200 -0.090 0.000 0.914 27 S CB 0.254 63.386 63.200 -0.113 0.000 0.776 27 S HN -0.021 nan 8.310 nan 0.000 0.523 28 K N 1.630 121.961 120.400 -0.115 0.000 2.209 28 K HA 0.458 4.779 4.320 0.001 0.000 0.238 28 K C 0.020 176.614 176.600 -0.009 0.000 1.028 28 K CA -0.393 55.842 56.287 -0.087 0.000 0.935 28 K CB 0.438 32.861 32.500 -0.129 0.000 1.162 28 K HN 0.312 nan 8.250 nan 0.000 0.485 29 E N 0.886 121.100 120.200 0.022 0.000 2.318 29 E HA 0.165 4.515 4.350 0.001 0.000 0.265 29 E C -0.509 176.142 176.600 0.085 0.000 1.069 29 E CA -0.486 55.942 56.400 0.046 0.000 0.893 29 E CB 0.803 30.535 29.700 0.053 0.000 1.076 29 E HN 0.169 nan 8.360 nan 0.000 0.414 30 R N 0.520 121.063 120.500 0.072 0.000 2.585 30 R HA 0.170 4.510 4.340 0.001 0.000 0.275 30 R C 0.923 177.335 176.300 0.186 0.000 1.018 30 R CA 0.984 57.145 56.100 0.102 0.000 1.072 30 R CB 0.022 30.359 30.300 0.061 0.000 0.953 30 R HN 0.889 nan 8.270 nan 0.000 0.419 31 G N 1.480 110.462 108.800 0.303 0.000 2.217 31 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 31 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 31 G C -0.005 175.186 174.900 0.485 0.000 0.990 31 G CA -0.038 45.303 45.100 0.401 0.000 0.627 31 G HN 0.630 nan 8.290 nan 0.000 0.522 32 D N 0.460 121.100 120.400 0.400 0.000 2.368 32 D HA 0.574 5.215 4.640 0.001 0.000 0.240 32 D C 0.448 177.084 176.300 0.559 0.000 1.169 32 D CA 1.151 55.391 54.000 0.399 0.000 0.906 32 D CB 0.510 41.436 40.800 0.210 0.000 1.187 32 D HN 0.568 nan 8.370 nan 0.000 0.435 33 F N -1.356 118.813 119.950 0.364 0.000 2.713 33 F HA 0.571 5.099 4.527 0.001 0.000 0.311 33 F C -1.295 174.732 175.800 0.378 0.000 1.141 33 F CA -1.162 57.044 58.000 0.344 0.000 0.939 33 F CB 0.908 40.031 39.000 0.204 0.000 1.325 33 F HN 0.122 nan 8.300 nan 0.000 0.453 34 V N 0.209 120.369 119.914 0.409 0.000 3.007 34 V HA 0.680 4.801 4.120 0.001 0.000 0.311 34 V C -0.988 175.319 176.094 0.355 0.000 1.120 34 V CA -0.974 61.528 62.300 0.336 0.000 0.980 34 V CB 1.829 33.759 31.823 0.179 0.000 1.033 34 V HN 0.823 nan 8.190 nan 0.000 0.429 35 I N 3.646 124.419 120.570 0.339 0.000 2.395 35 I HA 0.700 4.871 4.170 0.001 0.000 0.289 35 I C 0.342 176.619 176.117 0.267 0.000 1.023 35 I CA 0.168 61.629 61.300 0.268 0.000 1.350 35 I CB 0.927 39.078 38.000 0.252 0.000 1.409 35 I HN 1.083 nan 8.210 nan 0.000 0.507 36 R N 4.613 125.264 120.500 0.253 0.000 2.846 36 R HA 0.558 4.899 4.340 0.001 0.000 0.263 36 R C -1.225 175.243 176.300 0.281 0.000 1.080 36 R CA -1.016 55.208 56.100 0.207 0.000 0.961 36 R CB 0.582 30.984 30.300 0.170 0.000 1.231 36 R HN 0.497 nan 8.270 nan 0.000 0.465 37 Q N 0.789 120.743 119.800 0.256 0.000 2.293 37 Q HA 0.301 4.642 4.340 0.001 0.000 0.263 37 Q C -0.424 175.678 176.000 0.170 0.000 1.002 37 Q CA -0.624 55.317 55.803 0.230 0.000 0.910 37 Q CB 1.295 30.163 28.738 0.217 0.000 1.185 37 Q HN 0.573 nan 8.270 nan 0.000 0.401 38 S N 2.393 118.189 115.700 0.161 0.000 2.576 38 S HA 0.022 4.493 4.470 0.001 0.000 0.276 38 S C 0.873 175.526 174.600 0.088 0.000 1.339 38 S CA -0.236 58.038 58.200 0.124 0.000 1.039 38 S CB 0.731 64.010 63.200 0.132 0.000 0.902 38 S HN 0.695 nan 8.310 nan 0.000 0.516 39 S N 3.727 119.455 115.700 0.047 0.000 2.428 39 S HA -0.191 4.280 4.470 0.001 0.000 0.240 39 S C 0.958 175.568 174.600 0.017 0.000 1.036 39 S CA 1.460 59.672 58.200 0.021 0.000 1.009 39 S CB -0.573 62.624 63.200 -0.006 0.000 0.803 39 S HN 0.836 nan 8.310 nan 0.000 0.486 44 H N 0.887 119.964 119.070 0.011 0.000 2.652 44 H HA 0.535 5.091 4.556 -0.001 0.000 0.349 44 H C -0.010 175.340 175.328 0.036 0.000 1.099 44 H CA 0.382 56.441 56.048 0.018 0.000 1.417 44 H CB 0.847 30.625 29.762 0.027 0.000 1.457 44 H HN 0.004 nan 8.280 nan 0.000 0.568 45 L N 1.553 122.870 121.223 0.157 0.000 2.322 45 L HA 0.815 5.156 4.340 0.001 0.000 0.269 45 L C -0.027 176.924 176.870 0.135 0.000 1.012 45 L CA -1.020 53.898 54.840 0.130 0.000 0.815 45 L CB 1.782 43.881 42.059 0.066 0.000 1.295 45 L HN 0.672 nan 8.230 nan 0.000 0.438 46 A N 1.235 124.141 122.820 0.144 0.000 2.569 46 A HA 0.873 5.193 4.320 0.001 0.000 0.290 46 A C -1.226 176.436 177.584 0.130 0.000 1.136 46 A CA -0.554 51.565 52.037 0.137 0.000 0.710 46 A CB 1.542 20.639 19.000 0.162 0.000 1.303 46 A HN 0.576 nan 8.150 nan 0.000 0.413 47 I N 0.856 121.493 120.570 0.112 0.000 2.433 47 I HA 0.468 4.639 4.170 0.001 0.000 0.292 47 I C -0.560 175.673 176.117 0.195 0.000 1.001 47 I CA -0.360 60.989 61.300 0.083 0.000 1.119 47 I CB 2.266 40.167 38.000 -0.165 0.000 1.289 47 I HN 0.528 nan 8.210 nan 0.000 0.438 48 T N 5.581 120.272 114.554 0.229 0.000 2.792 48 T HA 0.533 4.884 4.350 0.001 0.000 0.280 48 T C -0.985 173.935 174.700 0.368 0.000 0.990 48 T CA -0.539 61.647 62.100 0.143 0.000 0.960 48 T CB 0.898 69.793 68.868 0.046 0.000 0.939 48 T HN 0.605 nan 8.240 nan 0.000 0.439 49 W N 1.638 122.986 121.300 0.080 0.000 3.031 49 W HA 0.648 5.308 4.660 0.000 0.000 0.337 49 W C -1.330 175.316 176.519 0.212 0.000 1.187 49 W CA -1.522 55.955 57.345 0.220 0.000 1.166 49 W CB 1.250 30.867 29.460 0.261 0.000 1.437 49 W HN 0.492 nan 8.180 nan 0.000 0.551 50 K N 2.020 122.635 120.400 0.359 0.000 2.253 50 K HA 0.350 4.671 4.320 0.001 0.000 0.277 50 K C 0.498 177.077 176.600 -0.036 0.000 1.053 50 K CA -0.337 55.995 56.287 0.075 0.000 0.892 50 K CB 0.980 33.571 32.500 0.152 0.000 1.102 50 K HN 0.616 nan 8.250 nan 0.000 0.469 51 L N 1.969 122.999 121.223 -0.323 0.000 2.168 51 L HA 0.213 4.554 4.340 0.001 0.000 0.203 51 L C 0.800 177.567 176.870 -0.173 0.000 1.078 51 L CA 0.345 55.033 54.840 -0.252 0.000 0.780 51 L CB -0.055 41.775 42.059 -0.383 0.000 0.939 51 L HN 0.665 nan 8.230 nan 0.000 0.451 52 D N -1.373 118.856 120.400 -0.285 0.000 2.768 52 D HA 0.146 4.787 4.640 0.001 0.000 0.327 52 D C -1.187 174.939 176.300 -0.290 0.000 1.302 52 D CA -0.760 53.111 54.000 -0.214 0.000 0.897 52 D CB 1.428 42.131 40.800 -0.161 0.000 1.420 52 D HN -0.219 nan 8.370 nan 0.000 0.494 53 K N 0.996 121.286 120.400 -0.184 0.000 2.405 53 K HA -0.026 4.294 4.320 0.001 0.000 0.273 53 K C -0.502 175.965 176.600 -0.223 0.000 1.116 53 K CA 0.703 56.894 56.287 -0.160 0.000 1.155 53 K CB -0.148 32.301 32.500 -0.085 0.000 0.858 53 K HN 0.459 nan 8.250 nan 0.000 0.477 54 D N 2.452 122.676 120.400 -0.293 0.000 2.772 54 D HA -0.209 4.432 4.640 0.001 0.000 0.233 54 D C -1.665 174.363 176.300 -0.454 0.000 1.143 54 D CA 0.773 54.632 54.000 -0.235 0.000 0.700 54 D CB -0.635 40.160 40.800 -0.009 0.000 1.076 54 D HN 0.302 nan 8.370 nan 0.000 0.430 55 L N 1.219 121.903 121.223 -0.898 0.000 2.404 55 L HA 0.634 4.975 4.340 0.001 0.000 0.272 55 L C -1.298 174.984 176.870 -0.980 0.000 0.980 55 L CA -0.564 53.889 54.840 -0.645 0.000 0.836 55 L CB 1.049 42.884 42.059 -0.373 0.000 1.238 55 L HN -0.012 nan 8.230 nan 0.000 0.408 56 F N 2.526 122.375 119.950 -0.168 0.000 2.563 56 F HA 0.670 5.198 4.527 0.001 0.000 0.316 56 F C 0.118 175.671 175.800 -0.411 0.000 1.076 56 F CA -0.678 57.145 58.000 -0.295 0.000 0.921 56 F CB 1.865 40.743 39.000 -0.203 0.000 1.209 56 F HN 0.301 nan 8.300 nan 0.000 0.462 57 Q N 1.735 121.212 119.800 -0.538 0.000 2.345 57 Q HA 0.414 4.755 4.340 0.001 0.000 0.268 57 Q C -1.278 174.462 176.000 -0.434 0.000 1.054 57 Q CA -0.696 54.813 55.803 -0.491 0.000 0.835 57 Q CB 2.699 30.949 28.738 -0.813 0.000 1.339 57 Q HN 0.691 nan 8.270 nan 0.000 0.447 58 H N 0.611 119.704 119.070 0.040 0.000 2.744 58 H HA 0.468 5.025 4.556 0.001 0.000 0.339 58 H C -0.843 174.574 175.328 0.148 0.000 1.004 58 H CA -0.413 55.702 56.048 0.113 0.000 1.257 58 H CB 1.733 31.540 29.762 0.075 0.000 1.552 58 H HN 0.237 nan 8.280 nan 0.000 0.522 59 V N 2.099 122.175 119.914 0.270 0.000 2.604 59 V HA 0.140 4.261 4.120 0.001 0.000 0.305 59 V C -0.072 176.120 176.094 0.163 0.000 1.043 59 V CA -1.177 61.255 62.300 0.221 0.000 0.888 59 V CB 2.076 34.051 31.823 0.254 0.000 0.995 59 V HN 0.704 nan 8.190 nan 0.000 0.429 60 D N 3.316 123.796 120.400 0.133 0.000 2.345 60 D HA 0.398 5.039 4.640 0.001 0.000 0.247 60 D C -0.336 176.025 176.300 0.102 0.000 1.108 60 D CA -0.188 53.875 54.000 0.105 0.000 0.894 60 D CB 1.433 42.278 40.800 0.076 0.000 1.203 60 D HN 0.451 nan 8.370 nan 0.000 0.430 61 I N 0.881 121.509 120.570 0.097 0.000 2.354 61 I HA 0.184 4.355 4.170 0.001 0.000 0.292 61 I C 0.105 176.287 176.117 0.108 0.000 0.989 61 I CA -0.746 60.606 61.300 0.088 0.000 1.188 61 I CB 1.128 39.159 38.000 0.052 0.000 1.342 61 I HN 0.131 nan 8.210 nan 0.000 0.457 62 Q N 4.800 124.660 119.800 0.100 0.000 2.345 62 Q HA 0.459 4.800 4.340 0.001 0.000 0.268 62 Q C -0.748 175.294 176.000 0.072 0.000 1.054 62 Q CA -0.741 55.127 55.803 0.108 0.000 0.835 62 Q CB 2.932 31.723 28.738 0.088 0.000 1.339 62 Q HN 0.501 nan 8.270 nan 0.000 0.447 66 K N 3.490 123.878 120.400 -0.020 0.000 2.336 66 K HA 0.139 4.460 4.320 0.001 0.000 0.290 66 K C -0.164 176.435 176.600 -0.002 0.000 1.067 66 K CA -0.258 56.017 56.287 -0.021 0.000 0.962 66 K CB 0.087 32.578 32.500 -0.015 0.000 1.008 66 K HN 0.259 nan 8.250 nan 0.000 0.467 67 E N 3.395 123.592 120.200 -0.005 0.000 2.905 67 E HA -0.180 4.171 4.350 0.001 0.000 0.240 67 E C -0.220 176.385 176.600 0.009 0.000 0.990 67 E CA 0.364 56.764 56.400 0.001 0.000 0.954 67 E CB -0.108 29.591 29.700 -0.002 0.000 0.908 67 E HN 0.543 nan 8.360 nan 0.000 0.532 68 N N 2.407 121.112 118.700 0.009 0.000 3.427 68 N HA 0.247 4.988 4.740 0.001 0.000 0.313 68 N C -2.489 173.026 175.510 0.008 0.000 1.491 68 N CA -1.111 51.946 53.050 0.012 0.000 0.870 68 N CB -0.242 38.256 38.487 0.019 0.000 1.763 68 N HN 0.246 nan 8.380 nan 0.000 0.502 74 K N -1.203 119.198 120.400 0.002 0.000 2.435 74 K HA 0.756 5.077 4.320 0.001 0.000 0.251 74 K C -1.568 175.012 176.600 -0.033 0.000 0.954 74 K CA -0.852 55.426 56.287 -0.014 0.000 0.820 74 K CB 3.163 35.654 32.500 -0.015 0.000 1.292 74 K HN 0.444 nan 8.250 nan 0.000 0.436 75 V N 3.827 123.709 119.914 -0.053 0.000 2.686 75 V HA 0.429 4.550 4.120 0.001 0.000 0.306 75 V C -1.326 174.741 176.094 -0.045 0.000 1.065 75 V CA -0.834 61.406 62.300 -0.099 0.000 0.894 75 V CB 1.582 33.282 31.823 -0.205 0.000 1.004 75 V HN 0.574 nan 8.190 nan 0.000 0.424 76 L N 6.406 127.626 121.223 -0.004 0.000 2.292 76 L HA 0.612 4.952 4.340 0.001 0.000 0.284 76 L C -0.433 176.509 176.870 0.119 0.000 1.065 76 L CA -0.556 54.321 54.840 0.062 0.000 0.806 76 L CB 1.621 43.727 42.059 0.079 0.000 1.175 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 3.943 123.919 119.914 0.103 0.000 2.628 77 V HA 0.390 4.511 4.120 0.001 0.000 0.306 77 V C -0.034 176.158 176.094 0.163 0.000 1.045 77 V CA -0.503 61.858 62.300 0.102 0.000 0.905 77 V CB 2.466 34.311 31.823 0.037 0.000 0.997 77 V HN 0.455 nan 8.190 nan 0.000 0.436 78 V N 4.038 124.076 119.914 0.208 0.000 2.384 78 V HA 0.326 4.447 4.120 0.001 0.000 0.257 78 V C -0.128 176.061 176.094 0.159 0.000 0.969 78 V CA -0.540 61.894 62.300 0.224 0.000 0.910 78 V CB -0.048 31.993 31.823 0.363 0.000 1.150 78 V HN 1.136 nan 8.190 nan 0.000 0.481 79 E N 1.029 121.294 120.200 0.107 0.000 2.260 79 E HA -0.199 4.152 4.350 0.001 0.000 0.204 79 E C 0.916 177.545 176.600 0.050 0.000 1.319 79 E CA 0.445 56.893 56.400 0.081 0.000 0.679 79 E CB -1.778 27.983 29.700 0.102 0.000 1.158 79 E HN 1.394 nan 8.360 nan 0.000 0.376 80 G N -0.467 108.348 108.800 0.025 0.000 2.159 80 G HA2 -0.350 3.611 3.960 0.001 0.000 0.256 80 G HA3 -0.350 3.611 3.960 0.001 0.000 0.256 80 G C -0.008 174.864 174.900 -0.046 0.000 0.977 80 G CA 0.440 45.536 45.100 -0.007 0.000 0.652 80 G HN 0.366 nan 8.290 nan 0.000 0.531 81 Q N 0.347 120.115 119.800 -0.053 0.000 2.333 81 Q HA 0.525 4.866 4.340 0.001 0.000 0.265 81 Q C 0.360 176.146 176.000 -0.356 0.000 0.989 81 Q CA -0.447 55.235 55.803 -0.201 0.000 0.842 81 Q CB 0.871 29.545 28.738 -0.107 0.000 1.262 81 Q HN 0.622 nan 8.270 nan 0.000 0.451 82 R N 2.963 123.178 120.500 -0.475 0.000 2.229 82 R HA 0.508 4.849 4.340 0.001 0.000 0.328 82 R C -0.694 175.218 176.300 -0.647 0.000 1.009 82 R CA -0.413 55.436 56.100 -0.419 0.000 0.864 82 R CB 0.815 30.962 30.300 -0.255 0.000 1.085 82 R HN 0.426 nan 8.270 nan 0.000 0.453 83 Y N 0.192 120.441 120.300 -0.085 0.000 2.485 83 Y HA 0.281 4.831 4.550 -0.001 0.000 0.345 83 Y C 1.249 177.077 175.900 -0.120 0.000 0.998 83 Y CA -0.920 57.162 58.100 -0.031 0.000 1.059 83 Y CB 1.669 40.125 38.460 -0.006 0.000 1.234 83 Y HN 0.537 nan 8.280 nan 0.000 0.461 84 H N -0.335 118.828 119.070 0.156 0.000 2.595 84 H HA 0.111 4.669 4.556 0.003 0.000 0.265 84 H C -0.467 174.903 175.328 0.070 0.000 0.953 84 H CA 0.781 56.877 56.048 0.080 0.000 1.197 84 H CB 0.946 30.737 29.762 0.048 0.000 1.438 84 H HN 0.621 nan 8.280 nan 0.000 0.531 85 D N -0.190 120.314 120.400 0.174 0.000 2.596 85 D HA 0.004 4.644 4.640 0.001 0.000 0.234 85 D C 0.459 176.782 176.300 0.039 0.000 1.181 85 D CA -0.537 53.518 54.000 0.093 0.000 0.856 85 D CB 2.606 43.460 40.800 0.089 0.000 1.498 85 D HN -0.025 nan 8.370 nan 0.000 0.446 86 L N 2.133 123.350 121.223 -0.010 0.000 2.141 86 L HA -0.043 4.298 4.340 0.001 0.000 0.209 86 L C 1.389 178.195 176.870 -0.106 0.000 1.094 86 L CA 1.804 56.591 54.840 -0.089 0.000 0.763 86 L CB -0.362 41.623 42.059 -0.123 0.000 0.908 86 L HN 0.372 nan 8.230 nan 0.000 0.437 87 D N -0.611 119.780 120.400 -0.016 0.000 2.149 87 D HA -0.207 4.433 4.640 0.001 0.000 0.198 87 D C 2.059 178.352 176.300 -0.010 0.000 0.990 87 D CA 0.942 54.961 54.000 0.030 0.000 0.839 87 D CB -0.053 40.801 40.800 0.091 0.000 0.948 87 D HN 0.461 nan 8.370 nan 0.000 0.460 88 Q N 0.119 119.916 119.800 -0.006 0.000 2.170 88 Q HA -0.086 4.254 4.340 0.001 0.000 0.203 88 Q C 2.511 178.406 176.000 -0.174 0.000 0.976 88 Q CA 0.572 56.374 55.803 -0.002 0.000 0.858 88 Q CB -0.082 28.749 28.738 0.155 0.000 0.907 88 Q HN 0.450 nan 8.270 nan 0.000 0.433 89 I N 0.300 120.658 120.570 -0.353 0.000 2.252 89 I HA -0.257 3.914 4.170 0.001 0.000 0.245 89 I C 2.066 178.023 176.117 -0.266 0.000 1.102 89 I CA 0.517 61.512 61.300 -0.508 0.000 1.385 89 I CB -0.290 37.386 38.000 -0.539 0.000 1.064 89 I HN 0.136 nan 8.210 nan 0.000 0.414 90 I N 0.482 120.931 120.570 -0.202 0.000 2.127 90 I HA -0.243 3.928 4.170 0.001 0.000 0.241 90 I C 2.733 178.781 176.117 -0.116 0.000 1.075 90 I CA 1.458 62.672 61.300 -0.143 0.000 1.334 90 I CB -1.375 36.602 38.000 -0.039 0.000 1.040 90 I HN 0.052 nan 8.210 nan 0.000 0.405 91 V N 0.996 120.871 119.914 -0.066 0.000 2.233 91 V HA -0.343 3.778 4.120 0.001 0.000 0.252 91 V C 2.609 178.638 176.094 -0.108 0.000 1.063 91 V CA 2.195 64.468 62.300 -0.046 0.000 1.032 91 V CB -0.699 31.114 31.823 -0.016 0.000 0.645 91 V HN 0.451 nan 8.190 nan 0.000 0.446 92 E N -1.460 118.641 120.200 -0.166 0.000 2.085 92 E HA -0.238 4.113 4.350 0.001 0.000 0.194 92 E C 2.126 178.458 176.600 -0.446 0.000 0.994 92 E CA 1.803 58.042 56.400 -0.267 0.000 0.801 92 E CB -0.189 29.332 29.700 -0.298 0.000 0.743 92 E HN 0.751 nan 8.360 nan 0.000 0.453 93 Y N 0.369 120.326 120.300 -0.572 0.000 2.337 93 Y HA -0.081 4.469 4.550 0.001 0.000 0.293 93 Y C 2.120 177.702 175.900 -0.529 0.000 1.123 93 Y CA 0.610 58.202 58.100 -0.847 0.000 1.201 93 Y CB 0.034 37.508 38.460 -1.643 0.000 1.011 93 Y HN 0.012 nan 8.280 nan 0.000 0.545 94 L N -0.507 120.623 121.223 -0.154 0.000 2.056 94 L HA -0.271 4.070 4.340 0.001 0.000 0.207 94 L C 2.201 179.077 176.870 0.009 0.000 1.078 94 L CA 1.464 56.358 54.840 0.090 0.000 0.749 94 L CB -0.392 41.742 42.059 0.125 0.000 0.901 94 L HN 0.265 nan 8.230 nan 0.000 0.433 95 Q N -0.678 119.078 119.800 -0.073 0.000 2.167 95 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 95 Q C 1.855 177.796 176.000 -0.099 0.000 0.970 95 Q CA 1.669 57.430 55.803 -0.071 0.000 0.855 95 Q CB -0.182 28.507 28.738 -0.082 0.000 0.911 95 Q HN 0.445 nan 8.270 nan 0.000 0.438 96 N N 1.210 119.794 118.700 -0.194 0.000 2.084 96 N HA -0.214 4.527 4.740 0.001 0.000 0.190 96 N C 1.588 177.048 175.510 -0.085 0.000 1.030 96 N CA 1.490 54.408 53.050 -0.221 0.000 0.849 96 N CB 0.009 38.212 38.487 -0.474 0.000 1.012 96 N HN 0.085 nan 8.380 nan 0.000 0.423 97 K N 0.193 120.584 120.400 -0.015 0.000 2.026 97 K HA -0.103 4.218 4.320 0.001 0.000 0.208 97 K C 2.000 178.646 176.600 0.076 0.000 1.048 97 K CA 1.384 57.730 56.287 0.098 0.000 0.929 97 K CB -0.244 32.385 32.500 0.215 0.000 0.713 97 K HN 0.250 nan 8.250 nan 0.000 0.439 98 I N 1.015 121.620 120.570 0.058 0.000 2.113 98 I HA -0.296 3.875 4.170 0.001 0.000 0.238 98 I C 2.827 178.961 176.117 0.028 0.000 1.070 98 I CA 1.485 62.813 61.300 0.047 0.000 1.332 98 I CB -0.411 37.613 38.000 0.040 0.000 1.044 98 I HN 0.262 nan 8.210 nan 0.000 0.402 99 R N 1.267 121.771 120.500 0.006 0.000 2.154 99 R HA -0.212 4.129 4.340 0.001 0.000 0.248 99 R C 2.218 178.524 176.300 0.010 0.000 1.155 99 R CA 1.579 57.679 56.100 -0.001 0.000 0.979 99 R CB -0.297 29.989 30.300 -0.023 0.000 0.869 99 R HN 0.360 nan 8.270 nan 0.000 0.452 100 L N 0.742 121.977 121.223 0.021 0.000 2.023 100 L HA -0.152 4.189 4.340 0.001 0.000 0.205 100 L C 2.305 179.199 176.870 0.041 0.000 1.073 100 L CA 0.936 55.799 54.840 0.038 0.000 0.745 100 L CB -0.494 41.605 42.059 0.067 0.000 0.900 100 L HN 0.304 nan 8.230 nan 0.000 0.435 101 L N -2.539 118.713 121.223 0.048 0.000 2.642 101 L HA -0.033 4.308 4.340 0.001 0.000 0.236 101 L C 1.318 178.207 176.870 0.032 0.000 1.169 101 L CA 1.478 56.344 54.840 0.044 0.000 0.851 101 L CB -0.753 41.337 42.059 0.052 0.000 0.968 101 L HN 0.151 nan 8.230 nan 0.000 0.453 102 N N -0.631 118.085 118.700 0.027 0.000 2.205 102 N HA 0.093 4.834 4.740 0.001 0.000 0.201 102 N C 0.334 175.854 175.510 0.016 0.000 1.128 102 N CA 0.108 53.170 53.050 0.020 0.000 0.867 102 N CB 0.315 38.812 38.487 0.017 0.000 0.996 102 N HN 0.594 nan 8.380 nan 0.000 0.503 103 E N 0.000 120.211 120.200 0.018 0.000 2.725 103 E HA 0.000 4.351 4.350 0.001 0.000 0.291 103 E CA 0.000 56.409 56.400 0.015 0.000 0.976 103 E CB 0.000 29.709 29.700 0.016 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440