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 3nm7_1_C DATA FIRST_RESID 8 DATA SEQUENCE ERGEVYSEKL FTESERTYFF NVKENRKGDY FLNIVESKRS PSGDFERHSI DATA SEQUENCE FVYEENINEF ESNLLKAIAV IKQKV 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 E HA 0.000 nan 4.350 nan 0.000 0.000 8 E C 0.000 176.588 176.600 -0.020 0.000 0.000 8 E CA 0.000 56.389 56.400 -0.019 0.000 0.000 8 E CB 0.000 29.684 29.700 -0.026 0.000 0.000 9 R N 2.587 123.080 120.500 -0.011 0.000 2.421 9 R HA 0.351 4.685 4.340 -0.009 0.000 0.305 9 R C 0.818 177.111 176.300 -0.010 0.000 1.039 9 R CA 1.811 57.908 56.100 -0.005 0.000 1.003 9 R CB 0.066 30.369 30.300 0.005 0.000 0.959 9 R HN 0.845 nan 8.270 nan 0.000 0.427 10 G N 3.433 112.221 108.800 -0.019 0.000 2.213 10 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.236 10 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.236 10 G C -0.384 174.457 174.900 -0.099 0.000 0.991 10 G CA 0.087 45.167 45.100 -0.033 0.000 0.629 10 G HN 0.572 nan 8.290 nan 0.000 0.517 11 E N 0.436 120.580 120.200 -0.093 0.000 2.101 11 E HA 0.603 4.947 4.350 -0.009 0.000 0.260 11 E C 1.181 177.709 176.600 -0.121 0.000 0.897 11 E CA -0.328 56.001 56.400 -0.118 0.000 0.744 11 E CB 1.580 31.236 29.700 -0.074 0.000 1.140 11 E HN 0.104 nan 8.360 nan 0.000 0.419 12 V N 2.778 122.572 119.914 -0.199 0.000 2.407 12 V HA -0.025 4.089 4.120 -0.009 0.000 0.245 12 V C 0.149 176.238 176.094 -0.008 0.000 1.041 12 V CA 0.893 63.082 62.300 -0.184 0.000 1.040 12 V CB -0.246 31.270 31.823 -0.511 0.000 0.671 12 V HN 0.630 nan 8.190 nan 0.000 0.455 13 Y N -0.106 120.100 120.300 -0.156 0.000 2.519 13 Y HA 0.574 5.118 4.550 -0.010 0.000 0.336 13 Y C -0.896 174.975 175.900 -0.048 0.000 1.089 13 Y CA -0.607 57.447 58.100 -0.077 0.000 1.025 13 Y CB 2.030 40.452 38.460 -0.064 0.000 1.318 13 Y HN -0.006 nan 8.280 nan 0.000 0.452 14 S N 3.641 119.121 115.700 -0.366 0.000 2.649 14 S HA 0.611 5.075 4.470 -0.009 0.000 0.274 14 S C -1.668 172.724 174.600 -0.347 0.000 1.176 14 S CA -0.776 57.303 58.200 -0.202 0.000 0.988 14 S CB 1.891 65.046 63.200 -0.075 0.000 1.071 14 S HN 0.654 nan 8.310 nan 0.000 0.478 15 E N 1.481 121.596 120.200 -0.141 0.000 2.293 15 E HA 0.547 4.891 4.350 -0.009 0.000 0.270 15 E C -1.425 175.223 176.600 0.081 0.000 0.879 15 E CA -0.550 55.806 56.400 -0.073 0.000 0.756 15 E CB 1.861 31.525 29.700 -0.059 0.000 1.208 15 E HN 0.667 nan 8.360 nan 0.000 0.428 16 K N 3.778 124.139 120.400 -0.066 0.000 2.221 16 K HA 0.542 4.857 4.320 -0.009 0.000 0.258 16 K C -1.485 174.986 176.600 -0.214 0.000 0.944 16 K CA -0.970 55.101 56.287 -0.360 0.000 0.823 16 K CB 0.955 33.137 32.500 -0.530 0.000 1.113 16 K HN 0.442 nan 8.250 nan 0.000 0.431 17 L N 5.268 126.363 121.223 -0.212 0.000 2.342 17 L HA 0.454 4.788 4.340 -0.009 0.000 0.276 17 L C -1.604 175.231 176.870 -0.058 0.000 0.997 17 L CA -0.255 54.603 54.840 0.030 0.000 0.838 17 L CB 0.583 42.836 42.059 0.324 0.000 1.224 17 L HN 0.512 nan 8.230 nan 0.000 0.416 18 F N 2.539 122.490 119.950 0.001 0.000 2.382 18 F HA 0.653 5.175 4.527 -0.008 0.000 0.331 18 F C 1.178 177.016 175.800 0.063 0.000 1.121 18 F CA 0.360 58.363 58.000 0.005 0.000 1.183 18 F CB 1.647 40.645 39.000 -0.004 0.000 1.207 18 F HN 0.634 nan 8.300 nan 0.000 0.555 19 T N -2.219 112.505 114.554 0.283 0.000 2.888 19 T HA 0.359 4.703 4.350 -0.009 0.000 0.288 19 T C 0.281 175.071 174.700 0.150 0.000 1.063 19 T CA -0.816 61.405 62.100 0.202 0.000 1.010 19 T CB 1.520 70.517 68.868 0.217 0.000 1.214 19 T HN 0.624 nan 8.240 nan 0.000 0.533 20 E N 0.398 120.660 120.200 0.104 0.000 2.502 20 E HA 0.110 4.454 4.350 -0.009 0.000 0.194 20 E C 0.853 177.493 176.600 0.066 0.000 1.062 20 E CA -0.044 56.397 56.400 0.068 0.000 0.867 20 E CB 0.184 29.912 29.700 0.047 0.000 0.888 20 E HN 0.673 nan 8.360 nan 0.000 0.510 21 S N 0.643 116.393 115.700 0.082 0.000 2.758 21 S HA 0.094 4.558 4.470 -0.009 0.000 0.292 21 S C 0.999 175.639 174.600 0.067 0.000 1.131 21 S CA -0.824 57.416 58.200 0.067 0.000 0.997 21 S CB 1.319 64.563 63.200 0.074 0.000 1.111 21 S HN 0.088 nan 8.310 nan 0.000 0.552 22 E N 0.117 120.342 120.200 0.043 0.000 2.512 22 E HA 0.001 4.346 4.350 -0.009 0.000 0.195 22 E C -0.200 176.412 176.600 0.019 0.000 1.083 22 E CA 0.142 56.561 56.400 0.032 0.000 0.873 22 E CB -0.309 29.389 29.700 -0.004 0.000 0.897 22 E HN 0.522 nan 8.360 nan 0.000 0.514 23 R N 0.514 121.009 120.500 -0.008 0.000 2.338 23 R HA 0.441 4.775 4.340 -0.009 0.000 0.317 23 R C -0.659 175.496 176.300 -0.241 0.000 0.968 23 R CA -0.278 55.728 56.100 -0.157 0.000 0.849 23 R CB 1.652 31.845 30.300 -0.179 0.000 1.128 23 R HN -0.084 nan 8.270 nan 0.000 0.448 24 T N 2.845 117.177 114.554 -0.369 0.000 2.841 24 T HA 0.440 4.784 4.350 -0.009 0.000 0.283 24 T C -1.087 173.213 174.700 -0.667 0.000 1.000 24 T CA -0.596 61.260 62.100 -0.407 0.000 0.977 24 T CB 0.797 69.489 68.868 -0.293 0.000 0.979 24 T HN 0.300 nan 8.240 nan 0.000 0.446 25 Y N 1.101 121.180 120.300 -0.367 0.000 2.468 25 Y HA 0.718 5.262 4.550 -0.010 0.000 0.342 25 Y C -0.528 174.893 175.900 -0.799 0.000 1.021 25 Y CA -1.372 56.467 58.100 -0.435 0.000 1.079 25 Y CB 1.369 39.610 38.460 -0.365 0.000 1.226 25 Y HN 0.548 nan 8.280 nan 0.000 0.460 26 F N 1.843 121.560 119.950 -0.388 0.000 2.540 26 F HA 0.579 5.102 4.527 -0.008 0.000 0.317 26 F C -1.233 174.241 175.800 -0.543 0.000 1.104 26 F CA -1.024 56.792 58.000 -0.306 0.000 0.913 26 F CB 1.390 40.266 39.000 -0.208 0.000 1.170 26 F HN 0.220 nan 8.300 nan 0.000 0.450 27 F N 2.708 122.763 119.950 0.176 0.000 2.434 27 F HA 0.447 4.968 4.527 -0.009 0.000 0.355 27 F C -0.371 175.548 175.800 0.199 0.000 1.115 27 F CA -0.860 57.238 58.000 0.163 0.000 1.010 27 F CB 1.003 40.116 39.000 0.188 0.000 1.234 27 F HN 0.330 nan 8.300 nan 0.000 0.439 28 N N 2.190 121.014 118.700 0.207 0.000 2.269 28 N HA 0.613 5.348 4.740 -0.009 0.000 0.304 28 N C -1.300 174.234 175.510 0.040 0.000 1.072 28 N CA -0.578 52.548 53.050 0.128 0.000 0.802 28 N CB 2.944 41.432 38.487 0.003 0.000 1.348 28 N HN 0.182 nan 8.380 nan 0.000 0.484 29 V N 1.980 121.895 119.914 0.003 0.000 2.407 29 V HA 0.403 4.517 4.120 -0.009 0.000 0.291 29 V C -0.092 175.770 176.094 -0.387 0.000 1.018 29 V CA -0.612 61.569 62.300 -0.198 0.000 0.842 29 V CB 1.371 33.079 31.823 -0.191 0.000 0.996 29 V HN 0.514 nan 8.190 nan 0.000 0.426 30 K N 2.679 122.683 120.400 -0.660 0.000 2.295 30 K HA 0.663 4.978 4.320 -0.009 0.000 0.239 30 K C -0.698 175.445 176.600 -0.762 0.000 0.991 30 K CA -0.768 55.065 56.287 -0.757 0.000 0.845 30 K CB 2.559 34.505 32.500 -0.924 0.000 1.197 30 K HN 0.718 nan 8.250 nan 0.000 0.441 31 E N 1.845 121.817 120.200 -0.379 0.000 2.171 31 E HA 0.111 4.456 4.350 -0.009 0.000 0.271 31 E C -0.754 175.938 176.600 0.153 0.000 0.916 31 E CA -0.799 55.581 56.400 -0.033 0.000 0.774 31 E CB 0.805 30.519 29.700 0.023 0.000 1.128 31 E HN 0.594 nan 8.360 nan 0.000 0.403 32 N N 3.369 122.270 118.700 0.335 0.000 2.431 32 N HA 0.067 4.801 4.740 -0.009 0.000 0.289 32 N C 0.900 176.516 175.510 0.175 0.000 1.277 32 N CA -0.319 52.926 53.050 0.324 0.000 0.972 32 N CB 0.347 39.034 38.487 0.334 0.000 1.143 32 N HN 0.545 nan 8.380 nan 0.000 0.578 33 R N -0.001 120.570 120.500 0.118 0.000 2.096 33 R HA -0.107 4.228 4.340 -0.009 0.000 0.240 33 R C 1.454 177.797 176.300 0.071 0.000 1.139 33 R CA 1.761 57.905 56.100 0.074 0.000 0.952 33 R CB -0.190 30.136 30.300 0.043 0.000 0.854 33 R HN 0.597 nan 8.270 nan 0.000 0.436 34 K N -1.354 119.090 120.400 0.072 0.000 2.280 34 K HA -0.033 4.281 4.320 -0.009 0.000 0.202 34 K C 1.026 177.673 176.600 0.077 0.000 1.047 34 K CA 0.888 57.212 56.287 0.061 0.000 0.942 34 K CB 0.117 32.648 32.500 0.050 0.000 0.739 34 K HN 0.594 nan 8.250 nan 0.000 0.457 35 G N 1.635 110.506 108.800 0.119 0.000 2.144 35 G HA2 -0.170 3.784 3.960 -0.009 0.000 0.218 35 G HA3 -0.170 3.784 3.960 -0.009 0.000 0.218 35 G C -0.753 174.252 174.900 0.176 0.000 0.988 35 G CA -0.176 45.009 45.100 0.141 0.000 0.659 35 G HN 0.215 nan 8.290 nan 0.000 0.522 36 D N 0.135 120.658 120.400 0.204 0.000 2.304 36 D HA 0.422 5.056 4.640 -0.009 0.000 0.250 36 D C 0.575 177.143 176.300 0.446 0.000 1.107 36 D CA 0.113 54.257 54.000 0.239 0.000 0.885 36 D CB 0.505 41.436 40.800 0.217 0.000 1.192 36 D HN 0.380 nan 8.370 nan 0.000 0.436 37 Y N 1.188 121.573 120.300 0.143 0.000 2.307 37 Y HA 0.362 4.905 4.550 -0.011 0.000 0.324 37 Y C 0.372 176.410 175.900 0.230 0.000 1.238 37 Y CA -1.018 57.137 58.100 0.091 0.000 1.280 37 Y CB 0.916 39.389 38.460 0.021 0.000 1.248 37 Y HN 0.279 nan 8.280 nan 0.000 0.508 38 F N 0.924 120.988 119.950 0.189 0.000 2.631 38 F HA 0.599 5.120 4.527 -0.009 0.000 0.308 38 F C -2.068 173.719 175.800 -0.021 0.000 1.097 38 F CA -1.533 56.507 58.000 0.066 0.000 0.952 38 F CB 0.814 39.846 39.000 0.054 0.000 1.307 38 F HN 0.214 nan 8.300 nan 0.000 0.450 39 L N 2.948 124.213 121.223 0.070 0.000 2.325 39 L HA 0.509 4.843 4.340 -0.009 0.000 0.279 39 L C -0.933 175.899 176.870 -0.064 0.000 1.054 39 L CA -0.213 54.596 54.840 -0.051 0.000 0.804 39 L CB 1.409 43.394 42.059 -0.123 0.000 1.200 39 L HN 0.896 nan 8.230 nan 0.000 0.436 40 N N 5.415 124.034 118.700 -0.135 0.000 2.461 40 N HA 0.393 5.128 4.740 -0.009 0.000 0.284 40 N C -1.610 173.750 175.510 -0.249 0.000 1.049 40 N CA -0.503 52.334 53.050 -0.355 0.000 0.889 40 N CB 1.173 39.424 38.487 -0.393 0.000 1.365 40 N HN 0.619 nan 8.380 nan 0.000 0.499 41 I N 3.100 123.504 120.570 -0.277 0.000 2.339 41 I HA 0.345 4.510 4.170 -0.009 0.000 0.290 41 I C -0.341 175.663 176.117 -0.188 0.000 0.994 41 I CA -0.878 60.301 61.300 -0.202 0.000 1.191 41 I CB 1.792 39.737 38.000 -0.093 0.000 1.343 41 I HN 0.127 nan 8.210 nan 0.000 0.458 42 V N 5.578 125.406 119.914 -0.143 0.000 2.540 42 V HA 0.374 4.489 4.120 -0.009 0.000 0.302 42 V C -0.189 175.936 176.094 0.052 0.000 1.035 42 V CA -0.683 61.593 62.300 -0.041 0.000 0.873 42 V CB 1.930 33.717 31.823 -0.060 0.000 0.992 42 V HN 0.738 nan 8.190 nan 0.000 0.428 43 E N 2.665 122.906 120.200 0.069 0.000 2.129 43 E HA 0.471 4.815 4.350 -0.009 0.000 0.268 43 E C -0.996 175.622 176.600 0.031 0.000 0.900 43 E CA -0.215 56.165 56.400 -0.033 0.000 0.755 43 E CB 1.618 31.352 29.700 0.057 0.000 1.117 43 E HN 0.659 nan 8.360 nan 0.000 0.410 44 S N 4.895 120.589 115.700 -0.011 0.000 2.474 44 S HA 0.299 4.763 4.470 -0.009 0.000 0.321 44 S C -0.800 173.853 174.600 0.088 0.000 1.080 44 S CA -0.752 57.503 58.200 0.091 0.000 1.106 44 S CB 0.671 63.982 63.200 0.186 0.000 0.984 44 S HN 0.489 nan 8.310 nan 0.000 0.464 45 K N 4.151 124.627 120.400 0.125 0.000 2.274 45 K HA 0.338 4.653 4.320 -0.009 0.000 0.262 45 K C -0.549 176.054 176.600 0.006 0.000 0.961 45 K CA -0.731 55.599 56.287 0.071 0.000 0.833 45 K CB 1.052 33.605 32.500 0.088 0.000 1.102 45 K HN 0.677 nan 8.250 nan 0.000 0.436 46 R N 2.679 123.120 120.500 -0.099 0.000 2.216 46 R HA 0.102 4.436 4.340 -0.009 0.000 0.332 46 R C -0.173 175.968 176.300 -0.265 0.000 1.056 46 R CA -0.156 55.677 56.100 -0.446 0.000 0.901 46 R CB 0.685 30.717 30.300 -0.447 0.000 1.039 46 R HN 0.790 nan 8.270 nan 0.000 0.456 47 S N 4.260 119.798 115.700 -0.270 0.000 2.593 47 S HA 0.182 4.647 4.470 -0.009 0.000 0.269 47 S C -1.701 172.815 174.600 -0.139 0.000 1.334 47 S CA -1.212 56.899 58.200 -0.148 0.000 1.015 47 S CB 1.232 64.365 63.200 -0.112 0.000 0.912 47 S HN 0.477 nan 8.310 nan 0.000 0.541 48 P HA -0.162 nan 4.420 nan 0.000 0.217 48 P C 1.773 179.031 177.300 -0.071 0.000 1.151 48 P CA 1.806 64.866 63.100 -0.066 0.000 0.849 48 P CB -0.293 31.383 31.700 -0.041 0.000 0.787 49 S N -1.905 113.752 115.700 -0.072 0.000 2.442 49 S HA 0.025 4.489 4.470 -0.009 0.000 0.236 49 S C 1.761 176.312 174.600 -0.081 0.000 1.007 49 S CA 1.183 59.346 58.200 -0.062 0.000 0.965 49 S CB -1.325 61.846 63.200 -0.050 0.000 0.773 49 S HN 0.339 nan 8.310 nan 0.000 0.504 50 G N 0.629 109.342 108.800 -0.144 0.000 2.168 50 G HA2 -0.132 3.823 3.960 -0.009 0.000 0.197 50 G HA3 -0.132 3.823 3.960 -0.009 0.000 0.197 50 G C -0.521 174.212 174.900 -0.279 0.000 0.997 50 G CA -0.041 44.941 45.100 -0.197 0.000 0.658 50 G HN 0.536 nan 8.290 nan 0.000 0.513 51 D N -0.085 120.172 120.400 -0.238 0.000 2.283 51 D HA 0.537 5.171 4.640 -0.009 0.000 0.248 51 D C -0.204 175.894 176.300 -0.336 0.000 1.072 51 D CA 0.215 54.117 54.000 -0.163 0.000 0.929 51 D CB 0.816 41.578 40.800 -0.063 0.000 1.182 51 D HN 0.052 nan 8.370 nan 0.000 0.433 52 F N 0.863 120.801 119.950 -0.019 0.000 2.388 52 F HA 0.191 4.713 4.527 -0.009 0.000 0.358 52 F C 1.076 176.841 175.800 -0.059 0.000 1.122 52 F CA -0.591 57.392 58.000 -0.030 0.000 1.056 52 F CB 1.174 40.156 39.000 -0.029 0.000 1.155 52 F HN 0.016 nan 8.300 nan 0.000 0.461 53 E N 3.628 123.864 120.200 0.060 0.000 2.146 53 E HA 0.322 4.667 4.350 -0.009 0.000 0.282 53 E C -0.398 176.108 176.600 -0.157 0.000 0.989 53 E CA -0.668 55.689 56.400 -0.072 0.000 0.799 53 E CB 1.135 30.824 29.700 -0.019 0.000 1.088 53 E HN 0.484 nan 8.360 nan 0.000 0.397 54 R N 2.865 123.199 120.500 -0.277 0.000 2.343 54 R HA 0.255 4.589 4.340 -0.009 0.000 0.320 54 R C -0.879 175.161 176.300 -0.434 0.000 0.956 54 R CA -0.596 55.353 56.100 -0.251 0.000 0.836 54 R CB 0.706 30.917 30.300 -0.150 0.000 1.151 54 R HN 0.531 nan 8.270 nan 0.000 0.450 55 H N 1.044 120.110 119.070 -0.007 0.000 2.511 55 H HA 0.240 4.790 4.556 -0.009 0.000 0.328 55 H C -0.755 174.556 175.328 -0.027 0.000 1.044 55 H CA -0.354 55.694 56.048 -0.000 0.000 1.212 55 H CB 2.223 31.994 29.762 0.015 0.000 1.428 55 H HN 0.384 nan 8.280 nan 0.000 0.483 56 S N 4.226 119.953 115.700 0.045 0.000 2.594 56 S HA 0.560 5.025 4.470 -0.009 0.000 0.296 56 S C -0.606 173.941 174.600 -0.089 0.000 1.124 56 S CA -0.625 57.529 58.200 -0.078 0.000 1.011 56 S CB 0.559 63.699 63.200 -0.100 0.000 1.016 56 S HN 0.500 nan 8.310 nan 0.000 0.485 57 I N 4.322 124.759 120.570 -0.222 0.000 2.509 57 I HA 0.521 4.685 4.170 -0.009 0.000 0.293 57 I C -1.281 174.583 176.117 -0.422 0.000 1.020 57 I CA -0.690 60.512 61.300 -0.163 0.000 1.088 57 I CB 1.724 39.698 38.000 -0.045 0.000 1.267 57 I HN 0.544 nan 8.210 nan 0.000 0.430 58 F N 5.089 124.956 119.950 -0.138 0.000 2.495 58 F HA 0.659 5.183 4.527 -0.004 0.000 0.327 58 F C -0.335 175.191 175.800 -0.456 0.000 1.103 58 F CA -0.785 57.039 58.000 -0.293 0.000 0.949 58 F CB 2.012 40.810 39.000 -0.337 0.000 1.142 58 F HN -0.067 nan 8.300 nan 0.000 0.457 59 V N 3.357 123.023 119.914 -0.413 0.000 2.623 59 V HA 0.367 4.482 4.120 -0.009 0.000 0.304 59 V C -1.098 174.772 176.094 -0.372 0.000 1.054 59 V CA -1.224 60.822 62.300 -0.423 0.000 0.882 59 V CB 1.417 32.871 31.823 -0.614 0.000 1.002 59 V HN 0.525 nan 8.190 nan 0.000 0.424 60 Y N 0.987 121.328 120.300 0.068 0.000 2.352 60 Y HA 0.334 4.881 4.550 -0.006 0.000 0.326 60 Y C 1.631 177.598 175.900 0.111 0.000 1.166 60 Y CA -0.466 57.707 58.100 0.122 0.000 1.182 60 Y CB 0.837 39.325 38.460 0.046 0.000 1.216 60 Y HN 0.713 nan 8.280 nan 0.000 0.474 61 E N 1.185 121.561 120.200 0.293 0.000 2.217 61 E HA -0.389 3.955 4.350 -0.009 0.000 0.219 61 E C 1.937 178.620 176.600 0.138 0.000 1.070 61 E CA 2.303 58.817 56.400 0.191 0.000 0.889 61 E CB 0.011 29.816 29.700 0.175 0.000 0.768 61 E HN 0.896 nan 8.360 nan 0.000 0.465 62 E N -0.003 120.281 120.200 0.140 0.000 2.209 62 E HA -0.223 4.121 4.350 -0.009 0.000 0.196 62 E C 0.763 177.425 176.600 0.104 0.000 0.993 62 E CA 1.683 58.144 56.400 0.102 0.000 0.819 62 E CB -0.340 29.413 29.700 0.088 0.000 0.745 62 E HN 0.387 nan 8.360 nan 0.000 0.477 63 N N 0.342 119.119 118.700 0.128 0.000 2.204 63 N HA 0.148 4.883 4.740 -0.009 0.000 0.219 63 N C 1.490 177.095 175.510 0.159 0.000 1.151 63 N CA 0.166 53.298 53.050 0.136 0.000 0.867 63 N CB 0.306 38.883 38.487 0.150 0.000 1.043 63 N HN 0.220 nan 8.380 nan 0.000 0.516 64 I N -0.893 119.757 120.570 0.133 0.000 2.142 64 I HA -0.175 3.989 4.170 -0.009 0.000 0.240 64 I C 1.665 177.885 176.117 0.171 0.000 1.078 64 I CA 1.487 62.876 61.300 0.149 0.000 1.343 64 I CB -0.487 37.577 38.000 0.106 0.000 1.046 64 I HN -0.063 nan 8.210 nan 0.000 0.405 65 N N 1.124 119.894 118.700 0.116 0.000 2.149 65 N HA -0.198 4.536 4.740 -0.009 0.000 0.188 65 N C 1.841 177.405 175.510 0.089 0.000 1.019 65 N CA 1.847 54.950 53.050 0.088 0.000 0.857 65 N CB -0.421 38.101 38.487 0.060 0.000 0.997 65 N HN 0.706 nan 8.380 nan 0.000 0.426 66 E N -0.388 119.877 120.200 0.108 0.000 2.158 66 E HA -0.130 4.214 4.350 -0.009 0.000 0.191 66 E C 1.761 178.421 176.600 0.099 0.000 0.982 66 E CA 0.462 56.915 56.400 0.088 0.000 0.823 66 E CB -0.745 29.007 29.700 0.087 0.000 0.766 66 E HN 0.392 nan 8.360 nan 0.000 0.468 67 F N 2.678 122.647 119.950 0.032 0.000 2.113 67 F HA -0.121 4.401 4.527 -0.008 0.000 0.297 67 F C 2.463 178.276 175.800 0.022 0.000 1.103 67 F CA 1.957 59.976 58.000 0.031 0.000 1.248 67 F CB -0.019 39.004 39.000 0.039 0.000 0.999 67 F HN -0.002 nan 8.300 nan 0.000 0.475 68 E N 0.032 120.317 120.200 0.142 0.000 2.038 68 E HA -0.253 4.092 4.350 -0.009 0.000 0.195 68 E C 2.304 178.874 176.600 -0.049 0.000 1.000 68 E CA 1.936 58.365 56.400 0.048 0.000 0.803 68 E CB -0.288 29.465 29.700 0.088 0.000 0.750 68 E HN 0.517 nan 8.360 nan 0.000 0.448 69 S N 0.502 116.186 115.700 -0.027 0.000 2.382 69 S HA -0.136 4.328 4.470 -0.009 0.000 0.228 69 S C 1.802 176.356 174.600 -0.078 0.000 1.027 69 S CA 1.162 59.338 58.200 -0.040 0.000 0.991 69 S CB -0.407 62.784 63.200 -0.015 0.000 0.823 69 S HN 0.263 nan 8.310 nan 0.000 0.469 70 N N 1.299 119.929 118.700 -0.118 0.000 2.188 70 N HA 0.017 4.752 4.740 -0.009 0.000 0.184 70 N C 1.734 177.119 175.510 -0.209 0.000 1.018 70 N CA 1.237 54.197 53.050 -0.149 0.000 0.858 70 N CB -0.384 38.004 38.487 -0.165 0.000 0.989 70 N HN 0.422 nan 8.380 nan 0.000 0.426 71 L N 1.443 122.479 121.223 -0.311 0.000 2.027 71 L HA -0.044 4.291 4.340 -0.009 0.000 0.206 71 L C 2.134 178.915 176.870 -0.149 0.000 1.074 71 L CA 1.193 55.859 54.840 -0.289 0.000 0.745 71 L CB -0.449 41.394 42.059 -0.361 0.000 0.898 71 L HN 0.061 nan 8.230 nan 0.000 0.433 72 L N -0.560 120.597 121.223 -0.111 0.000 2.079 72 L HA -0.240 4.094 4.340 -0.009 0.000 0.210 72 L C 2.596 179.429 176.870 -0.062 0.000 1.081 72 L CA 1.513 56.311 54.840 -0.070 0.000 0.752 72 L CB -0.590 41.438 42.059 -0.051 0.000 0.896 72 L HN 0.284 nan 8.230 nan 0.000 0.433 73 K N -0.123 120.237 120.400 -0.068 0.000 2.062 73 K HA -0.078 4.236 4.320 -0.009 0.000 0.205 73 K C 2.291 178.858 176.600 -0.054 0.000 1.051 73 K CA 1.178 57.433 56.287 -0.053 0.000 0.941 73 K CB -0.219 32.251 32.500 -0.050 0.000 0.719 73 K HN 0.250 nan 8.250 nan 0.000 0.440 74 A N 1.422 124.200 122.820 -0.070 0.000 1.908 74 A HA -0.159 4.156 4.320 -0.009 0.000 0.218 74 A C 2.097 179.650 177.584 -0.051 0.000 1.181 74 A CA 1.416 53.416 52.037 -0.063 0.000 0.627 74 A CB -0.576 18.374 19.000 -0.083 0.000 0.818 74 A HN 0.186 nan 8.150 nan 0.000 0.445 75 I N -0.442 120.095 120.570 -0.056 0.000 2.439 75 I HA -0.171 3.993 4.170 -0.009 0.000 0.251 75 I C 2.791 178.887 176.117 -0.036 0.000 1.139 75 I CA 0.761 62.034 61.300 -0.045 0.000 1.438 75 I CB -0.154 37.816 38.000 -0.050 0.000 1.085 75 I HN 0.337 nan 8.210 nan 0.000 0.427 76 A N 0.296 123.094 122.820 -0.036 0.000 2.019 76 A HA -0.117 4.197 4.320 -0.009 0.000 0.219 76 A C 2.372 179.941 177.584 -0.024 0.000 1.164 76 A CA 1.310 53.329 52.037 -0.029 0.000 0.644 76 A CB -0.709 18.274 19.000 -0.028 0.000 0.805 76 A HN 0.253 nan 8.150 nan 0.000 0.449 77 V N 0.164 120.063 119.914 -0.025 0.000 2.427 77 V HA -0.233 3.881 4.120 -0.009 0.000 0.248 77 V C 2.354 178.438 176.094 -0.017 0.000 1.051 77 V CA 1.857 64.145 62.300 -0.020 0.000 1.048 77 V CB -0.576 31.234 31.823 -0.021 0.000 0.666 77 V HN 0.584 nan 8.190 nan 0.000 0.456 78 I N -0.465 120.094 120.570 -0.019 0.000 2.233 78 I HA -0.184 3.981 4.170 -0.009 0.000 0.243 78 I C 2.514 178.622 176.117 -0.015 0.000 1.093 78 I CA 1.382 62.672 61.300 -0.016 0.000 1.380 78 I CB -0.450 37.539 38.000 -0.018 0.000 1.067 78 I HN 0.236 nan 8.210 nan 0.000 0.413 79 K N 0.515 120.905 120.400 -0.018 0.000 2.103 79 K HA -0.265 4.049 4.320 -0.009 0.000 0.207 79 K C 2.162 178.754 176.600 -0.013 0.000 1.048 79 K CA 1.444 57.721 56.287 -0.016 0.000 0.930 79 K CB -0.184 32.304 32.500 -0.019 0.000 0.716 79 K HN 0.347 nan 8.250 nan 0.000 0.444 80 Q N 1.227 121.019 119.800 -0.013 0.000 2.020 80 Q HA -0.113 4.221 4.340 -0.009 0.000 0.202 80 Q C 0.247 176.242 176.000 -0.009 0.000 0.982 80 Q CA 1.268 57.064 55.803 -0.011 0.000 0.838 80 Q CB 0.310 29.041 28.738 -0.012 0.000 0.899 80 Q HN -0.005 nan 8.270 nan 0.000 0.423 81 K N 1.232 121.627 120.400 -0.009 0.000 2.502 81 K HA 0.222 4.536 4.320 -0.009 0.000 0.244 81 K C -1.038 175.558 176.600 -0.006 0.000 1.249 81 K CA -0.024 56.259 56.287 -0.007 0.000 1.193 81 K CB 0.643 33.139 32.500 -0.006 0.000 1.674 81 K HN 0.034 nan 8.250 nan 0.000 0.302 82 V N 0.000 119.911 119.914 -0.006 0.000 2.409 82 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556