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 1lgp_1_A DATA FIRST_RESID 13 DATA SEQUENCE MQPWGRLLRL GAEEGEPHVL LRKREWTIGR RRGCDLSFPS NKLVSGDHCR DATA SEQUENCE IVVDEKSGQV TLEDTSTSGT VINKLKVVKK QTCPLQTGDV IYLVYRKNEP DATA SEQUENCE EHNVAYLYES LSE 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.370 176.300 0.117 0.000 1.140 13 M CA 0.000 55.364 55.300 0.107 0.000 0.988 13 M CB 0.000 32.691 32.600 0.151 0.000 1.302 14 Q N 3.587 123.459 119.800 0.121 0.000 2.306 14 Q HA 0.481 4.821 4.340 0.000 0.000 0.241 14 Q C -2.293 173.800 176.000 0.155 0.000 0.948 14 Q CA -1.396 54.471 55.803 0.107 0.000 0.886 14 Q CB 0.593 29.382 28.738 0.085 0.000 1.227 14 Q HN 0.415 nan 8.270 nan 0.000 0.457 15 P HA -0.057 nan 4.420 nan 0.000 0.261 15 P C 0.213 177.550 177.300 0.061 0.000 1.203 15 P CA 0.247 63.344 63.100 -0.005 0.000 0.767 15 P CB 0.066 31.737 31.700 -0.049 0.000 0.785 16 W N 3.202 124.488 121.300 -0.024 0.000 2.996 16 W HA 0.432 5.091 4.660 -0.000 0.000 0.270 16 W C -0.090 176.409 176.519 -0.034 0.000 1.280 16 W CA 0.291 57.623 57.345 -0.022 0.000 1.549 16 W CB -0.273 29.178 29.460 -0.014 0.000 1.079 16 W HN 0.376 nan 8.180 nan 0.000 0.629 17 G N 1.515 110.034 108.800 -0.468 0.000 2.606 17 G HA2 0.620 4.580 3.960 0.000 0.000 0.300 17 G HA3 0.620 4.580 3.960 0.000 0.000 0.300 17 G C -1.513 173.096 174.900 -0.485 0.000 1.360 17 G CA -1.108 43.743 45.100 -0.415 0.000 0.783 17 G HN 0.227 nan 8.290 nan 0.000 0.484 18 R N -1.524 118.768 120.500 -0.346 0.000 2.712 18 R HA 0.707 5.047 4.340 0.000 0.000 0.272 18 R C -1.996 174.181 176.300 -0.206 0.000 1.032 18 R CA -1.001 54.932 56.100 -0.279 0.000 0.874 18 R CB 0.933 31.182 30.300 -0.086 0.000 1.256 18 R HN 0.477 nan 8.270 nan 0.000 0.468 19 L N 1.748 122.869 121.223 -0.170 0.000 2.365 19 L HA 0.625 4.965 4.340 0.000 0.000 0.273 19 L C -0.872 175.988 176.870 -0.018 0.000 1.000 19 L CA -1.008 53.774 54.840 -0.097 0.000 0.819 19 L CB 2.105 44.099 42.059 -0.108 0.000 1.284 19 L HN 0.457 nan 8.230 nan 0.000 0.418 20 L N 2.441 123.661 121.223 -0.005 0.000 2.385 20 L HA 0.525 4.866 4.340 0.000 0.000 0.273 20 L C -0.273 176.610 176.870 0.022 0.000 0.990 20 L CA -0.869 53.982 54.840 0.018 0.000 0.821 20 L CB 2.175 44.229 42.059 -0.008 0.000 1.279 20 L HN 0.535 nan 8.230 nan 0.000 0.412 21 R N 3.005 123.527 120.500 0.036 0.000 2.502 21 R HA 0.094 4.434 4.340 0.000 0.000 0.292 21 R C -0.591 175.724 176.300 0.026 0.000 0.998 21 R CA -0.222 55.902 56.100 0.041 0.000 1.056 21 R CB 0.195 30.525 30.300 0.049 0.000 0.939 21 R HN 0.474 nan 8.270 nan 0.000 0.411 22 L N 4.915 126.152 121.223 0.023 0.000 2.640 22 L HA 0.121 4.461 4.340 0.000 0.000 0.280 22 L C 1.324 178.203 176.870 0.014 0.000 1.229 22 L CA 2.288 57.136 54.840 0.015 0.000 0.919 22 L CB 0.434 42.501 42.059 0.013 0.000 1.168 22 L HN 0.937 nan 8.230 nan 0.000 0.496 23 G N 2.625 111.430 108.800 0.009 0.000 2.195 23 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 23 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 23 G C 0.435 175.339 174.900 0.007 0.000 0.984 23 G CA 0.197 45.302 45.100 0.008 0.000 0.633 23 G HN 1.257 nan 8.290 nan 0.000 0.525 24 A N 0.252 123.077 122.820 0.008 0.000 2.407 24 A HA 0.646 4.966 4.320 0.000 0.000 0.248 24 A C 0.733 178.317 177.584 -0.001 0.000 1.082 24 A CA 0.451 52.493 52.037 0.007 0.000 0.785 24 A CB 0.390 19.399 19.000 0.014 0.000 1.020 24 A HN 0.508 nan 8.150 nan 0.000 0.489 25 E N 0.056 120.255 120.200 -0.001 0.000 3.638 25 E HA 0.053 4.403 4.350 0.000 0.000 0.289 25 E C 0.960 177.551 176.600 -0.016 0.000 1.464 25 E CA 0.260 56.656 56.400 -0.008 0.000 1.396 25 E CB 0.207 29.905 29.700 -0.004 0.000 1.303 25 E HN 0.846 nan 8.360 nan 0.000 0.785 26 E N -0.130 120.057 120.200 -0.022 0.000 2.250 26 E HA -0.002 4.348 4.350 0.000 0.000 0.192 26 E C 1.490 178.077 176.600 -0.022 0.000 0.986 26 E CA 0.682 57.059 56.400 -0.037 0.000 0.849 26 E CB -0.100 29.577 29.700 -0.040 0.000 0.797 26 E HN 0.522 nan 8.360 nan 0.000 0.482 27 G N 1.092 109.888 108.800 -0.007 0.000 3.061 27 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 27 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 27 G C 0.261 175.172 174.900 0.019 0.000 1.175 27 G CA -0.216 44.888 45.100 0.006 0.000 0.812 27 G HN 0.045 nan 8.290 nan 0.000 0.523 28 E N 0.693 120.907 120.200 0.023 0.000 2.248 28 E HA 0.292 4.642 4.350 0.000 0.000 0.272 28 E C -2.354 174.295 176.600 0.081 0.000 1.008 28 E CA -1.800 54.622 56.400 0.037 0.000 0.856 28 E CB 1.436 31.152 29.700 0.027 0.000 1.120 28 E HN -0.020 nan 8.360 nan 0.000 0.397 29 P HA 0.069 nan 4.420 nan 0.000 0.271 29 P C -0.544 176.822 177.300 0.109 0.000 1.216 29 P CA 0.273 63.416 63.100 0.072 0.000 0.776 29 P CB 0.443 32.145 31.700 0.004 0.000 0.881 30 H N -0.273 118.769 119.070 -0.047 0.000 2.797 30 H HA 0.575 5.131 4.556 -0.000 0.000 0.362 30 H C -1.147 174.127 175.328 -0.091 0.000 1.183 30 H CA -1.263 54.745 56.048 -0.067 0.000 1.197 30 H CB 0.429 30.142 29.762 -0.082 0.000 1.835 30 H HN 0.014 nan 8.280 nan 0.000 0.567 31 V N 2.424 122.269 119.914 -0.114 0.000 2.370 31 V HA 0.195 4.315 4.120 0.000 0.000 0.279 31 V C 0.476 176.353 176.094 -0.362 0.000 1.029 31 V CA -0.724 61.431 62.300 -0.242 0.000 0.870 31 V CB 0.925 32.631 31.823 -0.195 0.000 0.984 31 V HN 0.465 nan 8.190 nan 0.000 0.451 32 L N 6.134 127.116 121.223 -0.403 0.000 2.281 32 L HA 0.426 4.766 4.340 0.000 0.000 0.285 32 L C -0.269 176.222 176.870 -0.633 0.000 1.074 32 L CA -0.235 54.361 54.840 -0.407 0.000 0.817 32 L CB 0.695 42.591 42.059 -0.271 0.000 1.168 32 L HN 0.461 nan 8.230 nan 0.000 0.434 33 L N 5.328 126.076 121.223 -0.791 0.000 2.288 33 L HA 0.362 4.702 4.340 0.000 0.000 0.283 33 L C 0.965 177.336 176.870 -0.832 0.000 1.072 33 L CA 0.052 54.258 54.840 -1.057 0.000 0.862 33 L CB 0.548 41.662 42.059 -1.576 0.000 1.245 33 L HN 0.647 nan 8.230 nan 0.000 0.432 34 R N 2.237 122.591 120.500 -0.244 0.000 2.577 34 R HA 0.237 4.577 4.340 0.000 0.000 0.344 34 R C 0.145 176.657 176.300 0.354 0.000 1.037 34 R CA -0.033 56.106 56.100 0.065 0.000 1.102 34 R CB 0.493 30.818 30.300 0.041 0.000 1.313 34 R HN 0.577 nan 8.270 nan 0.000 0.561 35 K N -0.959 119.773 120.400 0.555 0.000 2.092 35 K HA 0.333 4.653 4.320 0.000 0.000 0.256 35 K C 0.672 177.564 176.600 0.487 0.000 1.041 35 K CA -0.747 55.830 56.287 0.482 0.000 1.070 35 K CB 0.790 33.546 32.500 0.427 0.000 1.707 35 K HN -0.149 nan 8.250 nan 0.000 0.750 36 R N 0.579 121.243 120.500 0.272 0.000 2.412 36 R HA 0.105 4.445 4.340 0.000 0.000 0.212 36 R C -0.389 175.992 176.300 0.134 0.000 0.878 36 R CA 0.393 56.537 56.100 0.073 0.000 1.022 36 R CB 0.874 31.179 30.300 0.009 0.000 1.265 36 R HN 0.554 nan 8.270 nan 0.000 0.620 37 E N 0.934 121.269 120.200 0.224 0.000 2.621 37 E HA 0.045 4.395 4.350 0.000 0.000 0.263 37 E C -1.902 174.868 176.600 0.283 0.000 1.033 37 E CA -0.677 55.852 56.400 0.215 0.000 0.778 37 E CB 0.586 30.353 29.700 0.112 0.000 1.426 37 E HN 0.210 nan 8.360 nan 0.000 0.394 38 W N 6.074 127.480 121.300 0.178 0.000 2.331 38 W HA 0.262 4.922 4.660 -0.001 0.000 0.306 38 W C -0.585 175.999 176.519 0.109 0.000 1.162 38 W CA -0.257 57.172 57.345 0.140 0.000 1.232 38 W CB 1.334 30.885 29.460 0.152 0.000 1.235 38 W HN 0.496 nan 8.180 nan 0.000 0.479 39 T N 4.653 119.024 114.554 -0.306 0.000 2.875 39 T HA 0.686 5.036 4.350 0.000 0.000 0.284 39 T C -0.430 174.130 174.700 -0.234 0.000 0.995 39 T CA -0.614 61.380 62.100 -0.177 0.000 1.060 39 T CB 1.961 70.745 68.868 -0.140 0.000 0.967 39 T HN 0.358 nan 8.240 nan 0.000 0.476 40 I N 1.757 122.334 120.570 0.012 0.000 2.533 40 I HA 0.738 4.908 4.170 0.000 0.000 0.290 40 I C 0.572 176.777 176.117 0.146 0.000 1.056 40 I CA -0.723 60.647 61.300 0.117 0.000 1.057 40 I CB 2.051 40.190 38.000 0.232 0.000 1.240 40 I HN 1.081 nan 8.210 nan 0.000 0.423 41 G N 4.176 113.085 108.800 0.181 0.000 2.341 41 G HA2 0.218 4.178 3.960 0.000 0.000 0.299 41 G HA3 0.218 4.178 3.960 0.000 0.000 0.299 41 G C -0.415 174.609 174.900 0.207 0.000 1.274 41 G CA -0.603 44.604 45.100 0.180 0.000 0.853 41 G HN 0.536 nan 8.290 nan 0.000 0.493 42 R N -0.449 120.141 120.500 0.150 0.000 2.189 42 R HA 0.171 4.511 4.340 0.000 0.000 0.203 42 R C 0.881 177.227 176.300 0.078 0.000 1.012 42 R CA -0.114 56.067 56.100 0.135 0.000 1.015 42 R CB -0.006 30.357 30.300 0.106 0.000 0.938 42 R HN 0.369 nan 8.270 nan 0.000 0.472 43 R N 0.858 121.391 120.500 0.054 0.000 2.784 43 R HA -0.065 4.275 4.340 0.000 0.000 0.266 43 R C 1.065 177.366 176.300 0.001 0.000 1.044 43 R CA 0.160 56.273 56.100 0.022 0.000 1.151 43 R CB 0.262 30.569 30.300 0.012 0.000 1.037 43 R HN 0.125 nan 8.270 nan 0.000 0.478 44 R N 1.189 121.682 120.500 -0.012 0.000 2.115 44 R HA -0.062 4.279 4.340 0.000 0.000 0.230 44 R C 1.786 178.057 176.300 -0.049 0.000 1.111 44 R CA 1.906 57.988 56.100 -0.029 0.000 0.976 44 R CB -0.598 29.688 30.300 -0.024 0.000 0.870 44 R HN 0.810 nan 8.270 nan 0.000 0.445 45 G N -0.650 108.122 108.800 -0.047 0.000 2.848 45 G HA2 -0.026 3.934 3.960 0.000 0.000 0.208 45 G HA3 -0.026 3.934 3.960 0.000 0.000 0.208 45 G C 0.013 174.851 174.900 -0.103 0.000 1.152 45 G CA 0.024 45.084 45.100 -0.066 0.000 0.789 45 G HN 0.297 nan 8.290 nan 0.000 0.531 46 C N 1.247 120.484 119.300 -0.105 0.000 2.644 46 C HA 0.157 4.617 4.460 0.000 0.000 0.417 46 C C 1.617 176.440 174.990 -0.279 0.000 1.304 46 C CA -0.753 58.166 59.018 -0.165 0.000 2.035 46 C CB 0.929 28.615 27.740 -0.090 0.000 2.673 46 C HN 0.489 nan 8.230 nan 0.000 0.602 47 D N 0.348 120.438 120.400 -0.517 0.000 2.149 47 D HA -0.097 4.543 4.640 0.000 0.000 0.198 47 D C 0.167 176.131 176.300 -0.559 0.000 0.990 47 D CA 1.504 54.998 54.000 -0.842 0.000 0.839 47 D CB 0.147 39.754 40.800 -1.989 0.000 0.948 47 D HN 0.340 nan 8.370 nan 0.000 0.460 48 L N 0.648 121.660 121.223 -0.351 0.000 2.415 48 L HA 0.196 4.536 4.340 0.000 0.000 0.268 48 L C -0.590 176.238 176.870 -0.070 0.000 0.984 48 L CA -0.328 54.474 54.840 -0.064 0.000 0.853 48 L CB 1.751 43.976 42.059 0.277 0.000 1.215 48 L HN -0.199 nan 8.230 nan 0.000 0.419 49 S N 2.949 118.520 115.700 -0.215 0.000 2.566 49 S HA 0.779 5.249 4.470 0.000 0.000 0.298 49 S C -0.886 173.506 174.600 -0.348 0.000 1.083 49 S CA -0.505 57.633 58.200 -0.104 0.000 0.978 49 S CB 1.425 64.594 63.200 -0.052 0.000 1.073 49 S HN 0.272 nan 8.310 nan 0.000 0.491 50 F N 1.972 121.918 119.950 -0.007 0.000 2.686 50 F HA 0.429 4.956 4.527 0.001 0.000 0.365 50 F C -1.663 174.136 175.800 -0.002 0.000 1.196 50 F CA -2.075 55.922 58.000 -0.004 0.000 1.198 50 F CB 1.531 40.526 39.000 -0.009 0.000 1.454 50 F HN 0.416 nan 8.300 nan 0.000 0.539 51 P HA -0.192 nan 4.420 nan 0.000 0.217 51 P C 1.148 178.490 177.300 0.070 0.000 1.148 51 P CA 1.621 64.760 63.100 0.066 0.000 0.828 51 P CB 0.286 31.998 31.700 0.021 0.000 0.783 52 S N -2.986 112.763 115.700 0.081 0.000 2.557 52 S HA 0.098 4.568 4.470 0.000 0.000 0.223 52 S C 0.823 175.465 174.600 0.071 0.000 0.969 52 S CA -0.549 57.690 58.200 0.064 0.000 0.927 52 S CB -0.774 62.456 63.200 0.050 0.000 0.806 52 S HN -0.052 nan 8.310 nan 0.000 0.489 53 N N 2.160 120.918 118.700 0.097 0.000 2.462 53 N HA 0.277 5.017 4.740 0.000 0.000 0.242 53 N C 0.303 175.838 175.510 0.042 0.000 1.010 53 N CA -0.125 52.963 53.050 0.062 0.000 0.939 53 N CB 1.035 39.552 38.487 0.049 0.000 1.127 53 N HN 0.319 nan 8.380 nan 0.000 0.509 54 K N 2.640 123.059 120.400 0.031 0.000 2.439 54 K HA 0.083 4.403 4.320 0.000 0.000 0.197 54 K C 1.170 177.786 176.600 0.028 0.000 1.041 54 K CA 0.595 56.900 56.287 0.030 0.000 0.970 54 K CB 0.397 32.912 32.500 0.024 0.000 0.773 54 K HN 0.518 nan 8.250 nan 0.000 0.479 55 L N 0.975 122.207 121.223 0.014 0.000 2.599 55 L HA 0.048 4.388 4.340 0.000 0.000 0.230 55 L C 0.102 176.998 176.870 0.043 0.000 1.141 55 L CA 0.007 54.858 54.840 0.017 0.000 0.877 55 L CB 0.355 42.409 42.059 -0.008 0.000 1.009 55 L HN -0.144 nan 8.230 nan 0.000 0.447 56 V N -0.760 119.177 119.914 0.037 0.000 2.417 56 V HA 0.257 4.378 4.120 0.000 0.000 0.291 56 V C 0.416 176.627 176.094 0.195 0.000 1.024 56 V CA -0.564 61.793 62.300 0.095 0.000 0.861 56 V CB 1.729 33.492 31.823 -0.100 0.000 0.985 56 V HN 0.076 nan 8.190 nan 0.000 0.436 57 S N 3.213 119.104 115.700 0.319 0.000 2.593 57 S HA 0.238 4.708 4.470 0.000 0.000 0.269 57 S C 1.542 176.212 174.600 0.117 0.000 1.334 57 S CA 0.174 58.447 58.200 0.121 0.000 1.015 57 S CB 1.320 64.505 63.200 -0.026 0.000 0.912 57 S HN 1.037 nan 8.310 nan 0.000 0.541 58 G N 0.524 109.362 108.800 0.063 0.000 2.442 58 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 58 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 58 G C -0.007 174.930 174.900 0.062 0.000 1.141 58 G CA 0.769 45.903 45.100 0.057 0.000 0.763 58 G HN 0.667 nan 8.290 nan 0.000 0.554 59 D N -1.775 118.657 120.400 0.053 0.000 2.389 59 D HA 0.295 4.935 4.640 0.000 0.000 0.256 59 D C 0.053 176.393 176.300 0.067 0.000 1.239 59 D CA -0.412 53.620 54.000 0.054 0.000 0.925 59 D CB 1.596 42.410 40.800 0.023 0.000 1.145 59 D HN 0.218 nan 8.370 nan 0.000 0.542 60 H N 0.782 119.867 119.070 0.026 0.000 2.329 60 H HA 0.101 4.658 4.556 0.000 0.000 0.306 60 H C 0.722 176.069 175.328 0.032 0.000 1.062 60 H CA 1.383 57.444 56.048 0.023 0.000 1.364 60 H CB 0.619 30.391 29.762 0.016 0.000 1.409 60 H HN 0.572 nan 8.280 nan 0.000 0.519 61 C N -0.165 119.271 119.300 0.228 0.000 3.312 61 C HA 0.658 5.118 4.460 0.000 0.000 0.332 61 C C -1.402 173.683 174.990 0.159 0.000 1.340 61 C CA -1.206 57.914 59.018 0.171 0.000 1.265 61 C CB 1.830 29.698 27.740 0.213 0.000 1.563 61 C HN 0.713 nan 8.230 nan 0.000 0.471 62 R N 1.132 121.722 120.500 0.149 0.000 2.725 62 R HA 0.870 5.210 4.340 0.000 0.000 0.277 62 R C -1.768 174.656 176.300 0.207 0.000 0.987 62 R CA -0.774 55.431 56.100 0.176 0.000 0.901 62 R CB 1.435 31.810 30.300 0.125 0.000 1.207 62 R HN 0.815 nan 8.270 nan 0.000 0.463 63 I N 3.425 124.174 120.570 0.297 0.000 2.362 63 I HA 0.356 4.526 4.170 0.000 0.000 0.289 63 I C -0.205 176.113 176.117 0.335 0.000 0.994 63 I CA -1.220 60.267 61.300 0.312 0.000 1.158 63 I CB 1.970 40.188 38.000 0.362 0.000 1.315 63 I HN 0.533 nan 8.210 nan 0.000 0.451 64 V N 4.610 124.638 119.914 0.191 0.000 2.735 64 V HA 0.647 4.767 4.120 0.000 0.000 0.310 64 V C -0.683 175.311 176.094 -0.167 0.000 1.061 64 V CA -0.796 61.533 62.300 0.048 0.000 0.913 64 V CB 2.027 33.864 31.823 0.023 0.000 1.005 64 V HN 0.467 nan 8.190 nan 0.000 0.428 65 V N 3.040 122.671 119.914 -0.472 0.000 2.435 65 V HA 0.457 4.577 4.120 0.000 0.000 0.290 65 V C -0.122 175.744 176.094 -0.379 0.000 1.030 65 V CA -0.273 61.628 62.300 -0.665 0.000 0.881 65 V CB 1.404 32.324 31.823 -1.505 0.000 0.983 65 V HN 1.150 nan 8.190 nan 0.000 0.445 66 D N 4.589 124.839 120.400 -0.249 0.000 2.371 66 D HA 0.095 4.735 4.640 0.000 0.000 0.256 66 D C 1.044 177.244 176.300 -0.167 0.000 1.193 66 D CA 0.083 53.987 54.000 -0.159 0.000 0.881 66 D CB 1.364 42.103 40.800 -0.101 0.000 1.143 66 D HN 0.760 nan 8.370 nan 0.000 0.473 67 E N 3.284 123.401 120.200 -0.139 0.000 2.085 67 E HA -0.233 4.117 4.350 0.000 0.000 0.194 67 E C 1.582 178.133 176.600 -0.082 0.000 0.994 67 E CA 1.077 57.408 56.400 -0.115 0.000 0.801 67 E CB 0.302 29.953 29.700 -0.081 0.000 0.743 67 E HN 0.443 nan 8.360 nan 0.000 0.453 68 K N 0.502 120.864 120.400 -0.064 0.000 2.121 68 K HA -0.038 4.282 4.320 0.000 0.000 0.203 68 K C 2.427 179.002 176.600 -0.042 0.000 1.041 68 K CA 1.084 57.343 56.287 -0.045 0.000 0.969 68 K CB 0.096 32.576 32.500 -0.034 0.000 0.799 68 K HN 0.105 nan 8.250 nan 0.000 0.456 69 S N -0.867 114.807 115.700 -0.044 0.000 2.436 69 S HA 0.067 4.537 4.470 0.000 0.000 0.228 69 S C 1.439 176.015 174.600 -0.041 0.000 1.014 69 S CA 0.921 59.100 58.200 -0.036 0.000 0.950 69 S CB 0.077 63.258 63.200 -0.031 0.000 0.784 69 S HN 0.585 nan 8.310 nan 0.000 0.504 70 G N 0.346 109.106 108.800 -0.065 0.000 2.157 70 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 70 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 70 G C -0.076 174.784 174.900 -0.066 0.000 0.979 70 G CA 0.219 45.275 45.100 -0.074 0.000 0.650 70 G HN 0.790 nan 8.290 nan 0.000 0.529 71 Q N 0.817 120.581 119.800 -0.060 0.000 2.297 71 Q HA 0.525 4.866 4.340 0.000 0.000 0.267 71 Q C 0.276 176.241 176.000 -0.058 0.000 1.006 71 Q CA -0.098 55.681 55.803 -0.040 0.000 0.896 71 Q CB 1.149 29.870 28.738 -0.029 0.000 1.186 71 Q HN 0.405 nan 8.270 nan 0.000 0.392 72 V N 4.738 124.644 119.914 -0.014 0.000 2.481 72 V HA 0.551 4.671 4.120 0.000 0.000 0.286 72 V C -0.047 176.069 176.094 0.038 0.000 1.042 72 V CA -0.393 61.914 62.300 0.011 0.000 0.928 72 V CB 1.722 33.629 31.823 0.140 0.000 0.986 72 V HN 0.924 nan 8.190 nan 0.000 0.462 73 T N 5.352 119.931 114.554 0.042 0.000 2.909 73 T HA 0.592 4.942 4.350 0.000 0.000 0.299 73 T C -0.903 173.848 174.700 0.085 0.000 1.073 73 T CA -0.420 61.711 62.100 0.051 0.000 0.999 73 T CB 1.864 70.746 68.868 0.024 0.000 1.098 73 T HN 0.550 nan 8.240 nan 0.000 0.477 74 L N 2.144 123.416 121.223 0.082 0.000 2.322 74 L HA 0.660 5.000 4.340 0.000 0.000 0.281 74 L C -0.828 176.087 176.870 0.077 0.000 1.014 74 L CA -0.445 54.454 54.840 0.099 0.000 0.815 74 L CB 1.065 43.183 42.059 0.099 0.000 1.247 74 L HN 0.475 nan 8.230 nan 0.000 0.421 75 E N 3.354 123.603 120.200 0.082 0.000 2.191 75 E HA 0.205 4.555 4.350 0.000 0.000 0.263 75 E C -1.613 175.024 176.600 0.062 0.000 0.881 75 E CA -0.528 55.907 56.400 0.059 0.000 0.757 75 E CB 2.129 31.859 29.700 0.050 0.000 1.147 75 E HN 0.603 nan 8.360 nan 0.000 0.414 76 D N 1.256 121.682 120.400 0.044 0.000 2.249 76 D HA 0.156 4.796 4.640 0.000 0.000 0.246 76 D C 0.162 176.457 176.300 -0.008 0.000 1.114 76 D CA -0.211 53.805 54.000 0.027 0.000 0.854 76 D CB 0.758 41.567 40.800 0.015 0.000 1.132 76 D HN 0.323 nan 8.370 nan 0.000 0.461 77 T N -0.072 114.464 114.554 -0.031 0.000 3.380 77 T HA 0.300 4.650 4.350 0.000 0.000 0.289 77 T C 0.255 174.895 174.700 -0.100 0.000 1.012 77 T CA -0.561 61.513 62.100 -0.043 0.000 0.944 77 T CB -0.388 68.472 68.868 -0.013 0.000 1.172 77 T HN 0.255 nan 8.240 nan 0.000 0.502 78 S N -0.217 115.371 115.700 -0.187 0.000 2.767 78 S HA 0.539 5.009 4.470 0.000 0.000 0.300 78 S C 1.069 175.557 174.600 -0.187 0.000 1.123 78 S CA -0.451 57.574 58.200 -0.292 0.000 0.992 78 S CB 1.226 63.959 63.200 -0.779 0.000 1.138 78 S HN 0.077 nan 8.310 nan 0.000 0.550 79 T N 1.776 116.230 114.554 -0.166 0.000 2.735 79 T HA -0.051 4.299 4.350 0.000 0.000 0.256 79 T C 2.274 176.926 174.700 -0.080 0.000 1.042 79 T CA 1.746 63.792 62.100 -0.090 0.000 1.147 79 T CB -0.800 68.033 68.868 -0.057 0.000 0.865 79 T HN 0.819 nan 8.240 nan 0.000 0.421 80 S N 0.414 116.061 115.700 -0.088 0.000 2.357 80 S HA 0.392 4.862 4.470 0.000 0.000 0.221 80 S C 1.281 175.862 174.600 -0.032 0.000 1.031 80 S CA 0.640 58.819 58.200 -0.036 0.000 0.982 80 S CB -0.585 62.626 63.200 0.019 0.000 0.853 80 S HN 0.947 nan 8.310 nan 0.000 0.458 81 G N -0.867 107.891 108.800 -0.070 0.000 2.408 81 G HA2 0.250 4.210 3.960 0.000 0.000 0.682 81 G HA3 0.250 4.210 3.960 0.000 0.000 0.682 81 G C -0.921 174.036 174.900 0.094 0.000 1.303 81 G CA -0.520 44.568 45.100 -0.020 0.000 0.966 81 G HN 0.557 nan 8.290 nan 0.000 0.560 82 T N -0.118 114.495 114.554 0.098 0.000 2.861 82 T HA 0.627 4.977 4.350 0.000 0.000 0.287 82 T C -0.089 174.655 174.700 0.072 0.000 1.003 82 T CA -0.451 61.729 62.100 0.133 0.000 0.977 82 T CB 1.952 70.912 68.868 0.154 0.000 0.996 82 T HN 0.988 nan 8.240 nan 0.000 0.448 83 V N 4.479 124.426 119.914 0.055 0.000 2.427 83 V HA 0.559 4.679 4.120 0.000 0.000 0.286 83 V C -0.222 175.891 176.094 0.033 0.000 1.034 83 V CA -0.697 61.626 62.300 0.037 0.000 0.893 83 V CB 1.155 32.995 31.823 0.028 0.000 0.982 83 V HN 0.753 nan 8.190 nan 0.000 0.452 84 I N 3.562 124.151 120.570 0.031 0.000 2.498 84 I HA 0.395 4.565 4.170 0.000 0.000 0.290 84 I C -0.339 175.793 176.117 0.024 0.000 1.032 84 I CA -0.609 60.708 61.300 0.029 0.000 1.073 84 I CB 2.039 40.059 38.000 0.032 0.000 1.251 84 I HN 0.562 nan 8.210 nan 0.000 0.426 85 N N 5.860 124.573 118.700 0.021 0.000 2.420 85 N HA 0.309 5.049 4.740 0.000 0.000 0.249 85 N C -1.116 174.401 175.510 0.012 0.000 1.033 85 N CA -0.219 52.843 53.050 0.020 0.000 0.944 85 N CB 0.687 39.186 38.487 0.021 0.000 1.113 85 N HN 0.492 nan 8.380 nan 0.000 0.502 86 K N 2.268 122.673 120.400 0.008 0.000 2.395 86 K HA 0.477 4.797 4.320 0.000 0.000 0.245 86 K C -1.271 175.312 176.600 -0.029 0.000 1.017 86 K CA -1.058 55.223 56.287 -0.009 0.000 0.852 86 K CB 1.728 34.224 32.500 -0.006 0.000 1.311 86 K HN 0.215 nan 8.250 nan 0.000 0.452 87 L N 2.186 123.369 121.223 -0.067 0.000 2.445 87 L HA 0.247 4.588 4.340 0.000 0.000 0.252 87 L C -0.633 176.156 176.870 -0.135 0.000 1.105 87 L CA -0.160 54.598 54.840 -0.137 0.000 0.943 87 L CB 0.473 42.397 42.059 -0.226 0.000 1.277 87 L HN 0.406 nan 8.230 nan 0.000 0.465 88 K N 2.047 122.397 120.400 -0.083 0.000 2.383 88 K HA 0.320 4.640 4.320 0.000 0.000 0.286 88 K C -0.777 175.776 176.600 -0.078 0.000 1.051 88 K CA -0.334 55.915 56.287 -0.064 0.000 0.974 88 K CB 0.652 33.133 32.500 -0.031 0.000 0.968 88 K HN 0.276 nan 8.250 nan 0.000 0.475 89 V N 5.759 125.628 119.914 -0.075 0.000 2.389 89 V HA 0.120 4.240 4.120 0.000 0.000 0.264 89 V C -0.201 175.873 176.094 -0.034 0.000 1.049 89 V CA -0.765 61.496 62.300 -0.065 0.000 0.932 89 V CB 1.135 32.922 31.823 -0.060 0.000 1.011 89 V HN 0.464 nan 8.190 nan 0.000 0.475 90 V N 5.700 125.600 119.914 -0.023 0.000 2.333 90 V HA 0.419 4.539 4.120 0.000 0.000 0.274 90 V C 0.119 176.210 176.094 -0.005 0.000 1.028 90 V CA -0.597 61.696 62.300 -0.013 0.000 0.851 90 V CB 1.199 33.016 31.823 -0.010 0.000 1.000 90 V HN 0.830 nan 8.190 nan 0.000 0.456 91 K N 4.282 124.679 120.400 -0.005 0.000 2.559 91 K HA 0.381 4.701 4.320 0.000 0.000 0.249 91 K C -0.128 176.471 176.600 -0.002 0.000 0.958 91 K CA -0.673 55.614 56.287 -0.001 0.000 0.901 91 K CB 0.493 32.993 32.500 0.000 0.000 1.124 91 K HN 0.486 nan 8.250 nan 0.000 0.437 92 K N 1.775 122.175 120.400 -0.001 0.000 3.071 92 K HA -0.236 4.085 4.320 0.000 0.000 0.265 92 K C -0.481 176.116 176.600 -0.005 0.000 1.060 92 K CA 1.325 57.610 56.287 -0.002 0.000 0.767 92 K CB -1.395 31.105 32.500 -0.001 0.000 1.241 92 K HN 0.951 nan 8.250 nan 0.000 0.486 93 Q N -2.519 117.277 119.800 -0.007 0.000 2.943 93 Q HA 0.573 4.913 4.340 0.000 0.000 0.341 93 Q C -0.419 175.574 176.000 -0.012 0.000 0.858 93 Q CA -1.062 54.736 55.803 -0.009 0.000 0.804 93 Q CB 1.248 29.981 28.738 -0.008 0.000 1.399 93 Q HN 0.005 nan 8.270 nan 0.000 0.511 94 T N -0.976 113.571 114.554 -0.013 0.000 2.950 94 T HA 0.675 5.025 4.350 0.000 0.000 0.288 94 T C -1.528 173.162 174.700 -0.017 0.000 1.035 94 T CA -0.428 61.661 62.100 -0.017 0.000 1.028 94 T CB 1.561 70.419 68.868 -0.016 0.000 1.109 94 T HN 0.686 nan 8.240 nan 0.000 0.514 95 C N 4.893 124.179 119.300 -0.023 0.000 3.146 95 C HA 0.648 5.109 4.460 0.000 0.000 0.405 95 C C -2.539 172.433 174.990 -0.030 0.000 1.012 95 C CA -1.136 57.869 59.018 -0.021 0.000 1.217 95 C CB 0.875 28.603 27.740 -0.020 0.000 1.599 95 C HN 0.935 nan 8.230 nan 0.000 0.567 96 P HA 0.450 nan 4.420 nan 0.000 0.274 96 P C -1.153 176.127 177.300 -0.032 0.000 1.231 96 P CA -0.167 62.917 63.100 -0.026 0.000 0.790 96 P CB 0.921 32.617 31.700 -0.008 0.000 0.951 97 L N 1.402 122.591 121.223 -0.056 0.000 2.330 97 L HA 0.448 4.788 4.340 0.000 0.000 0.271 97 L C 0.239 177.133 176.870 0.039 0.000 1.013 97 L CA -0.642 54.155 54.840 -0.072 0.000 0.816 97 L CB 1.893 43.772 42.059 -0.301 0.000 1.287 97 L HN 0.474 nan 8.230 nan 0.000 0.435 98 Q N 0.329 120.217 119.800 0.147 0.000 2.377 98 Q HA 0.306 4.646 4.340 0.000 0.000 0.279 98 Q C -1.121 175.045 176.000 0.276 0.000 1.049 98 Q CA -0.790 55.133 55.803 0.200 0.000 0.825 98 Q CB 2.469 31.271 28.738 0.105 0.000 1.401 98 Q HN 0.499 nan 8.270 nan 0.000 0.404 99 T N 1.044 115.704 114.554 0.177 0.000 2.923 99 T HA 0.194 4.544 4.350 0.000 0.000 0.304 99 T C 1.183 175.909 174.700 0.044 0.000 1.044 99 T CA 1.812 63.922 62.100 0.018 0.000 1.141 99 T CB 0.058 68.901 68.868 -0.041 0.000 1.023 99 T HN 0.964 nan 8.240 nan 0.000 0.533 100 G N 3.090 111.900 108.800 0.016 0.000 2.234 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 100 G C -0.056 174.894 174.900 0.082 0.000 0.997 100 G CA -0.128 44.994 45.100 0.037 0.000 0.623 100 G HN 0.687 nan 8.290 nan 0.000 0.514 101 D N 0.100 120.586 120.400 0.142 0.000 2.368 101 D HA 0.500 5.140 4.640 0.000 0.000 0.240 101 D C 0.393 176.783 176.300 0.151 0.000 1.169 101 D CA 0.231 54.319 54.000 0.148 0.000 0.906 101 D CB 1.719 42.617 40.800 0.164 0.000 1.187 101 D HN 0.233 nan 8.370 nan 0.000 0.435 102 V N 2.198 122.194 119.914 0.137 0.000 2.487 102 V HA 0.367 4.487 4.120 0.000 0.000 0.298 102 V C 0.100 176.271 176.094 0.128 0.000 1.028 102 V CA -0.710 61.652 62.300 0.104 0.000 0.860 102 V CB 1.584 33.457 31.823 0.084 0.000 0.991 102 V HN 0.321 nan 8.190 nan 0.000 0.427 103 I N 4.940 125.557 120.570 0.078 0.000 2.321 103 I HA 0.395 4.565 4.170 0.000 0.000 0.291 103 I C -1.138 175.019 176.117 0.066 0.000 0.998 103 I CA -0.462 60.909 61.300 0.118 0.000 1.227 103 I CB 1.120 39.182 38.000 0.104 0.000 1.368 103 I HN 0.498 nan 8.210 nan 0.000 0.466 104 Y N 6.394 126.756 120.300 0.102 0.000 2.491 104 Y HA 0.322 4.871 4.550 -0.001 0.000 0.334 104 Y C 0.912 176.892 175.900 0.133 0.000 0.969 104 Y CA -0.538 57.645 58.100 0.139 0.000 1.241 104 Y CB 0.988 39.550 38.460 0.169 0.000 1.105 104 Y HN 0.539 nan 8.280 nan 0.000 0.503 105 L N 2.078 123.447 121.223 0.243 0.000 2.141 105 L HA -0.016 4.324 4.340 0.000 0.000 0.209 105 L C -0.022 176.964 176.870 0.193 0.000 1.094 105 L CA 0.796 55.747 54.840 0.186 0.000 0.763 105 L CB -0.041 42.120 42.059 0.169 0.000 0.908 105 L HN 0.272 nan 8.230 nan 0.000 0.437 106 V N -1.290 118.769 119.914 0.241 0.000 2.577 106 V HA 0.297 4.417 4.120 0.000 0.000 0.303 106 V C -1.491 174.800 176.094 0.328 0.000 1.042 106 V CA -0.712 61.724 62.300 0.226 0.000 0.872 106 V CB 1.915 33.843 31.823 0.175 0.000 0.998 106 V HN -0.004 nan 8.190 nan 0.000 0.423 107 Y N 5.458 125.835 120.300 0.128 0.000 2.333 107 Y HA 0.651 5.202 4.550 0.001 0.000 0.324 107 Y C -0.307 175.612 175.900 0.031 0.000 1.033 107 Y CA -0.741 57.409 58.100 0.083 0.000 1.224 107 Y CB 1.174 39.627 38.460 -0.013 0.000 1.120 107 Y HN 0.508 nan 8.280 nan 0.000 0.457 108 R N 6.102 126.389 120.500 -0.356 0.000 2.310 108 R HA 0.278 4.618 4.340 0.000 0.000 0.316 108 R C 0.657 176.720 176.300 -0.395 0.000 1.004 108 R CA -0.543 55.396 56.100 -0.269 0.000 0.900 108 R CB 1.344 31.572 30.300 -0.120 0.000 1.152 108 R HN 0.852 nan 8.270 nan 0.000 0.513 109 K N 0.928 121.114 120.400 -0.357 0.000 2.113 109 K HA -0.151 4.169 4.320 0.000 0.000 0.208 109 K C 0.927 177.441 176.600 -0.143 0.000 1.047 109 K CA 1.343 57.484 56.287 -0.243 0.000 0.928 109 K CB 0.276 32.735 32.500 -0.068 0.000 0.716 109 K HN 0.355 nan 8.250 nan 0.000 0.446 110 N N 0.526 119.162 118.700 -0.107 0.000 2.356 110 N HA -0.025 4.715 4.740 0.000 0.000 0.178 110 N C -0.217 175.262 175.510 -0.052 0.000 1.075 110 N CA 0.620 53.631 53.050 -0.066 0.000 0.889 110 N CB 0.735 39.192 38.487 -0.049 0.000 0.999 110 N HN 0.130 nan 8.380 nan 0.000 0.464 111 E N 0.431 120.596 120.200 -0.059 0.000 3.786 111 E HA 0.180 4.531 4.350 0.000 0.000 0.215 111 E C -1.836 174.782 176.600 0.031 0.000 1.188 111 E CA -1.497 54.912 56.400 0.015 0.000 1.248 111 E CB 1.145 30.857 29.700 0.020 0.000 1.260 111 E HN 0.117 nan 8.360 nan 0.000 0.426 112 P HA -0.226 nan 4.420 nan 0.000 0.220 112 P C 0.325 177.628 177.300 0.006 0.000 1.144 112 P CA 1.129 64.200 63.100 -0.049 0.000 0.800 112 P CB 0.463 32.129 31.700 -0.057 0.000 0.772 113 E N -0.773 119.442 120.200 0.025 0.000 2.204 113 E HA -0.183 4.167 4.350 0.000 0.000 0.195 113 E C 1.567 178.107 176.600 -0.100 0.000 0.990 113 E CA 1.130 57.508 56.400 -0.037 0.000 0.821 113 E CB -1.171 28.489 29.700 -0.067 0.000 0.750 113 E HN 0.533 nan 8.360 nan 0.000 0.477 114 H N -0.195 118.863 119.070 -0.020 0.000 2.539 114 H HA 0.167 4.723 4.556 -0.000 0.000 0.267 114 H C -0.124 175.214 175.328 0.017 0.000 0.982 114 H CA -0.173 55.873 56.048 -0.004 0.000 1.146 114 H CB -0.012 29.746 29.762 -0.007 0.000 1.382 114 H HN -0.025 nan 8.280 nan 0.000 0.577 115 N N 0.817 119.581 118.700 0.106 0.000 2.412 115 N HA 0.008 4.748 4.740 0.000 0.000 0.254 115 N C -0.760 174.806 175.510 0.094 0.000 1.232 115 N CA 0.239 53.377 53.050 0.148 0.000 0.880 115 N CB 0.891 39.495 38.487 0.195 0.000 1.076 115 N HN -0.053 nan 8.380 nan 0.000 0.458 116 V N 1.349 121.333 119.914 0.118 0.000 2.380 116 V HA 0.711 4.831 4.120 0.000 0.000 0.286 116 V C -0.243 175.830 176.094 -0.035 0.000 1.015 116 V CA -0.693 61.623 62.300 0.028 0.000 0.834 116 V CB 0.894 32.782 31.823 0.110 0.000 1.009 116 V HN 0.794 nan 8.190 nan 0.000 0.428 117 A N 4.722 127.369 122.820 -0.287 0.000 2.435 117 A HA 0.953 5.273 4.320 0.000 0.000 0.304 117 A C -1.853 175.407 177.584 -0.540 0.000 1.064 117 A CA -0.508 51.270 52.037 -0.433 0.000 0.727 117 A CB 1.654 20.112 19.000 -0.902 0.000 1.284 117 A HN 0.650 nan 8.150 nan 0.000 0.415 118 Y N 0.466 120.659 120.300 -0.178 0.000 2.406 118 Y HA 0.511 5.061 4.550 0.001 0.000 0.340 118 Y C -0.250 175.622 175.900 -0.047 0.000 0.975 118 Y CA -0.738 57.313 58.100 -0.081 0.000 1.056 118 Y CB 2.068 40.514 38.460 -0.023 0.000 1.210 118 Y HN 0.696 nan 8.280 nan 0.000 0.448 119 L N 4.506 125.787 121.223 0.096 0.000 2.331 119 L HA 0.349 4.689 4.340 0.000 0.000 0.278 119 L C -1.204 175.752 176.870 0.145 0.000 1.106 119 L CA -0.412 54.479 54.840 0.084 0.000 0.824 119 L CB 0.116 42.190 42.059 0.025 0.000 1.142 119 L HN 0.596 nan 8.230 nan 0.000 0.443 120 Y N 4.517 124.842 120.300 0.042 0.000 2.341 120 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 120 Y C -0.789 175.126 175.900 0.024 0.000 1.014 120 Y CA -0.531 57.589 58.100 0.033 0.000 1.111 120 Y CB 1.095 39.571 38.460 0.027 0.000 1.194 120 Y HN 0.757 nan 8.280 nan 0.000 0.462 121 E N 3.374 123.021 120.200 -0.923 0.000 2.275 121 E HA 0.265 4.615 4.350 0.000 0.000 0.270 121 E C -1.380 174.725 176.600 -0.824 0.000 0.882 121 E CA -0.927 55.047 56.400 -0.710 0.000 0.758 121 E CB 2.063 31.585 29.700 -0.295 0.000 1.195 121 E HN 0.574 nan 8.360 nan 0.000 0.419 122 S N 2.470 117.831 115.700 -0.566 0.000 2.565 122 S HA 0.297 4.767 4.470 0.000 0.000 0.274 122 S C 0.081 174.601 174.600 -0.134 0.000 1.309 122 S CA -0.499 57.547 58.200 -0.256 0.000 1.043 122 S CB 0.310 63.474 63.200 -0.059 0.000 0.939 122 S HN 0.448 nan 8.310 nan 0.000 0.504 123 L N 4.571 125.754 121.223 -0.067 0.000 2.923 123 L HA 0.358 4.699 4.340 0.000 0.000 0.231 123 L C 0.834 177.694 176.870 -0.016 0.000 1.300 123 L CA -0.221 54.595 54.840 -0.040 0.000 1.184 123 L CB -0.151 41.892 42.059 -0.026 0.000 1.511 123 L HN 0.755 nan 8.230 nan 0.000 0.448 124 S N -0.816 114.874 115.700 -0.016 0.000 5.436 124 S HA 0.262 4.733 4.470 0.000 0.000 0.141 124 S C -0.018 174.579 174.600 -0.006 0.000 1.082 124 S CA -0.202 57.996 58.200 -0.003 0.000 1.393 124 S CB 0.578 63.784 63.200 0.010 0.000 2.010 124 S HN 0.306 nan 8.310 nan 0.000 0.610 125 E N 0.000 120.198 120.200 -0.003 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 125 E CB 0.000 29.704 29.700 0.007 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440