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_B DATA FIRST_RESID 11 DATA SEQUENCE EVYSEKLFTE SERTYFFNVK ENRKGDYFLN IVESKRSPSG DFERHSIFVY DATA SEQUENCE EENINEFESN LLKAIAVIKQ KVST 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 11 E HA 0.000 nan 4.350 nan 0.000 0.000 11 E C 0.000 176.522 176.600 -0.131 0.000 0.000 11 E CA 0.000 56.320 56.400 -0.134 0.000 0.000 11 E CB 0.000 29.648 29.700 -0.087 0.000 0.000 12 V N 4.080 123.875 119.914 -0.198 0.000 2.500 12 V HA 0.151 4.279 4.120 0.012 0.000 0.243 12 V C 0.131 176.227 176.094 0.004 0.000 1.039 12 V CA 1.014 63.214 62.300 -0.168 0.000 1.053 12 V CB 0.025 31.569 31.823 -0.466 0.000 0.695 12 V HN 0.638 nan 8.190 nan 0.000 0.463 13 Y N -0.820 119.394 120.300 -0.144 0.000 2.544 13 Y HA 0.641 5.197 4.550 0.010 0.000 0.342 13 Y C -0.766 175.109 175.900 -0.042 0.000 1.062 13 Y CA -0.490 57.569 58.100 -0.068 0.000 1.023 13 Y CB 2.151 40.581 38.460 -0.050 0.000 1.308 13 Y HN -0.140 nan 8.280 nan 0.000 0.457 14 S N 4.028 119.482 115.700 -0.410 0.000 2.649 14 S HA 0.480 4.957 4.470 0.012 0.000 0.274 14 S C -2.112 172.267 174.600 -0.369 0.000 1.176 14 S CA -0.460 57.602 58.200 -0.230 0.000 0.988 14 S CB 1.143 64.290 63.200 -0.089 0.000 1.071 14 S HN 0.707 nan 8.310 nan 0.000 0.478 15 E N 2.940 123.043 120.200 -0.161 0.000 2.293 15 E HA 0.561 4.918 4.350 0.012 0.000 0.270 15 E C -1.529 175.110 176.600 0.065 0.000 0.879 15 E CA -0.617 55.728 56.400 -0.091 0.000 0.756 15 E CB 1.239 30.899 29.700 -0.067 0.000 1.208 15 E HN 0.558 nan 8.360 nan 0.000 0.428 16 K N 2.951 123.297 120.400 -0.089 0.000 2.244 16 K HA 0.535 4.863 4.320 0.012 0.000 0.260 16 K C -1.040 175.388 176.600 -0.287 0.000 0.951 16 K CA -1.135 54.907 56.287 -0.408 0.000 0.826 16 K CB 1.735 33.853 32.500 -0.636 0.000 1.108 16 K HN 0.306 nan 8.250 nan 0.000 0.433 17 L N 3.952 125.021 121.223 -0.258 0.000 2.318 17 L HA 0.456 4.804 4.340 0.012 0.000 0.277 17 L C -1.479 175.321 176.870 -0.118 0.000 1.008 17 L CA -0.317 54.515 54.840 -0.013 0.000 0.846 17 L CB 0.202 42.438 42.059 0.296 0.000 1.220 17 L HN 0.440 nan 8.230 nan 0.000 0.423 18 F N 2.532 122.482 119.950 0.001 0.000 2.371 18 F HA 0.689 5.219 4.527 0.005 0.000 0.329 18 F C 1.111 176.943 175.800 0.054 0.000 1.107 18 F CA 0.186 58.183 58.000 -0.005 0.000 1.137 18 F CB 1.733 40.725 39.000 -0.014 0.000 1.214 18 F HN 0.615 nan 8.300 nan 0.000 0.536 19 T N -2.377 112.336 114.554 0.264 0.000 2.887 19 T HA 0.355 4.713 4.350 0.012 0.000 0.292 19 T C 0.166 174.955 174.700 0.147 0.000 1.087 19 T CA -0.844 61.371 62.100 0.191 0.000 1.009 19 T CB 1.552 70.540 68.868 0.200 0.000 1.203 19 T HN 0.624 nan 8.240 nan 0.000 0.518 20 E N 0.295 120.558 120.200 0.105 0.000 2.512 20 E HA 0.174 4.532 4.350 0.012 0.000 0.195 20 E C 0.159 176.800 176.600 0.068 0.000 1.083 20 E CA -0.084 56.360 56.400 0.072 0.000 0.873 20 E CB 0.234 29.965 29.700 0.053 0.000 0.897 20 E HN 0.454 nan 8.360 nan 0.000 0.514 21 S N 0.033 115.783 115.700 0.083 0.000 2.766 21 S HA 0.180 4.657 4.470 0.012 0.000 0.307 21 S C 0.552 175.195 174.600 0.071 0.000 1.121 21 S CA -0.755 57.486 58.200 0.069 0.000 0.980 21 S CB 1.221 64.466 63.200 0.075 0.000 1.159 21 S HN 0.090 nan 8.310 nan 0.000 0.546 22 E N 0.191 120.421 120.200 0.050 0.000 2.512 22 E HA 0.022 4.380 4.350 0.012 0.000 0.195 22 E C -0.193 176.432 176.600 0.042 0.000 1.083 22 E CA 0.480 56.906 56.400 0.044 0.000 0.873 22 E CB 0.112 29.815 29.700 0.005 0.000 0.897 22 E HN 0.178 nan 8.360 nan 0.000 0.514 23 R N 0.489 120.992 120.500 0.005 0.000 2.338 23 R HA 0.359 4.707 4.340 0.012 0.000 0.317 23 R C -0.691 175.464 176.300 -0.242 0.000 0.968 23 R CA -0.210 55.803 56.100 -0.145 0.000 0.849 23 R CB 1.811 32.001 30.300 -0.183 0.000 1.128 23 R HN -0.121 nan 8.270 nan 0.000 0.448 24 T N 2.734 117.065 114.554 -0.371 0.000 2.841 24 T HA 0.442 4.800 4.350 0.012 0.000 0.283 24 T C -1.108 173.159 174.700 -0.721 0.000 1.000 24 T CA -0.615 61.218 62.100 -0.444 0.000 0.977 24 T CB 0.799 69.471 68.868 -0.327 0.000 0.979 24 T HN 0.296 nan 8.240 nan 0.000 0.446 25 Y N 1.073 121.132 120.300 -0.401 0.000 2.468 25 Y HA 0.712 5.267 4.550 0.008 0.000 0.342 25 Y C -0.527 174.891 175.900 -0.804 0.000 1.021 25 Y CA -1.374 56.459 58.100 -0.445 0.000 1.079 25 Y CB 1.323 39.581 38.460 -0.337 0.000 1.226 25 Y HN 0.544 nan 8.280 nan 0.000 0.460 26 F N 1.950 121.669 119.950 -0.384 0.000 2.540 26 F HA 0.569 5.107 4.527 0.019 0.000 0.317 26 F C -1.197 174.275 175.800 -0.547 0.000 1.104 26 F CA -1.036 56.778 58.000 -0.311 0.000 0.913 26 F CB 1.336 40.201 39.000 -0.225 0.000 1.170 26 F HN 0.232 nan 8.300 nan 0.000 0.450 27 F N 2.810 122.856 119.950 0.161 0.000 2.430 27 F HA 0.441 4.973 4.527 0.008 0.000 0.362 27 F C -0.315 175.600 175.800 0.192 0.000 1.103 27 F CA -0.846 57.247 58.000 0.156 0.000 1.045 27 F CB 0.874 39.980 39.000 0.178 0.000 1.276 27 F HN 0.334 nan 8.300 nan 0.000 0.444 28 N N 2.102 120.925 118.700 0.205 0.000 2.314 28 N HA 0.615 5.362 4.740 0.012 0.000 0.304 28 N C -1.245 174.298 175.510 0.055 0.000 1.073 28 N CA -0.594 52.533 53.050 0.129 0.000 0.822 28 N CB 2.912 41.399 38.487 -0.001 0.000 1.280 28 N HN 0.174 nan 8.380 nan 0.000 0.489 29 V N 1.902 121.825 119.914 0.015 0.000 2.407 29 V HA 0.405 4.532 4.120 0.012 0.000 0.291 29 V C -0.096 175.764 176.094 -0.391 0.000 1.018 29 V CA -0.611 61.580 62.300 -0.182 0.000 0.842 29 V CB 1.337 33.064 31.823 -0.160 0.000 0.996 29 V HN 0.521 nan 8.190 nan 0.000 0.426 30 K N 2.663 122.655 120.400 -0.681 0.000 2.295 30 K HA 0.672 5.000 4.320 0.012 0.000 0.239 30 K C -0.733 175.364 176.600 -0.838 0.000 0.991 30 K CA -0.789 55.024 56.287 -0.790 0.000 0.845 30 K CB 2.606 34.550 32.500 -0.927 0.000 1.197 30 K HN 0.716 nan 8.250 nan 0.000 0.441 31 E N 1.761 121.692 120.200 -0.447 0.000 2.171 31 E HA 0.116 4.473 4.350 0.012 0.000 0.271 31 E C -0.778 175.888 176.600 0.111 0.000 0.916 31 E CA -0.798 55.544 56.400 -0.097 0.000 0.774 31 E CB 0.832 30.518 29.700 -0.023 0.000 1.128 31 E HN 0.595 nan 8.360 nan 0.000 0.403 32 N N 3.314 122.195 118.700 0.303 0.000 2.431 32 N HA 0.137 4.885 4.740 0.012 0.000 0.289 32 N C 0.764 176.377 175.510 0.172 0.000 1.277 32 N CA -0.199 53.039 53.050 0.312 0.000 0.972 32 N CB 0.400 39.095 38.487 0.347 0.000 1.143 32 N HN 0.467 nan 8.380 nan 0.000 0.578 33 R N -0.303 120.271 120.500 0.124 0.000 2.094 33 R HA -0.074 4.273 4.340 0.012 0.000 0.239 33 R C 1.677 178.022 176.300 0.076 0.000 1.137 33 R CA 1.737 57.885 56.100 0.080 0.000 0.943 33 R CB -0.239 30.093 30.300 0.053 0.000 0.850 33 R HN 0.584 nan 8.270 nan 0.000 0.433 34 K N -0.969 119.479 120.400 0.081 0.000 2.362 34 K HA -0.044 4.284 4.320 0.012 0.000 0.200 34 K C 1.079 177.728 176.600 0.082 0.000 1.046 34 K CA 1.000 57.328 56.287 0.068 0.000 0.952 34 K CB 0.254 32.789 32.500 0.058 0.000 0.753 34 K HN 0.539 nan 8.250 nan 0.000 0.466 35 G N 2.146 111.019 108.800 0.122 0.000 2.159 35 G HA2 -0.162 3.805 3.960 0.012 0.000 0.227 35 G HA3 -0.162 3.805 3.960 0.012 0.000 0.227 35 G C -0.566 174.447 174.900 0.189 0.000 0.986 35 G CA -0.161 45.026 45.100 0.145 0.000 0.651 35 G HN 0.230 nan 8.290 nan 0.000 0.523 36 D N 0.118 120.646 120.400 0.212 0.000 2.350 36 D HA 0.420 5.068 4.640 0.012 0.000 0.249 36 D C 0.565 177.127 176.300 0.437 0.000 1.119 36 D CA 0.127 54.277 54.000 0.250 0.000 0.886 36 D CB 0.512 41.446 40.800 0.222 0.000 1.195 36 D HN 0.379 nan 8.370 nan 0.000 0.437 37 Y N 1.122 121.502 120.300 0.134 0.000 2.307 37 Y HA 0.361 4.918 4.550 0.012 0.000 0.324 37 Y C 0.353 176.386 175.900 0.222 0.000 1.238 37 Y CA -1.029 57.119 58.100 0.079 0.000 1.280 37 Y CB 0.938 39.409 38.460 0.019 0.000 1.248 37 Y HN 0.278 nan 8.280 nan 0.000 0.508 38 F N 1.018 121.080 119.950 0.186 0.000 2.619 38 F HA 0.590 5.124 4.527 0.012 0.000 0.308 38 F C -2.056 173.776 175.800 0.052 0.000 1.097 38 F CA -1.515 56.557 58.000 0.120 0.000 0.953 38 F CB 0.727 39.800 39.000 0.122 0.000 1.287 38 F HN 0.222 nan 8.300 nan 0.000 0.446 39 L N 2.697 124.031 121.223 0.185 0.000 2.343 39 L HA 0.536 4.883 4.340 0.012 0.000 0.275 39 L C -1.006 175.865 176.870 0.003 0.000 1.056 39 L CA -0.196 54.662 54.840 0.029 0.000 0.804 39 L CB 1.517 43.547 42.059 -0.048 0.000 1.203 39 L HN 0.913 nan 8.230 nan 0.000 0.440 40 N N 4.580 123.213 118.700 -0.111 0.000 2.480 40 N HA 0.440 5.187 4.740 0.012 0.000 0.289 40 N C -1.605 173.751 175.510 -0.256 0.000 1.073 40 N CA -0.552 52.281 53.050 -0.362 0.000 0.885 40 N CB 1.103 39.347 38.487 -0.406 0.000 1.421 40 N HN 0.582 nan 8.380 nan 0.000 0.503 41 I N 3.260 123.662 120.570 -0.280 0.000 2.339 41 I HA 0.364 4.541 4.170 0.012 0.000 0.290 41 I C -0.357 175.641 176.117 -0.199 0.000 0.994 41 I CA -0.848 60.320 61.300 -0.220 0.000 1.191 41 I CB 1.722 39.659 38.000 -0.105 0.000 1.343 41 I HN 0.112 nan 8.210 nan 0.000 0.458 42 V N 5.517 125.338 119.914 -0.155 0.000 2.604 42 V HA 0.396 4.524 4.120 0.012 0.000 0.305 42 V C -0.254 175.870 176.094 0.051 0.000 1.043 42 V CA -0.695 61.578 62.300 -0.045 0.000 0.888 42 V CB 1.999 33.786 31.823 -0.061 0.000 0.995 42 V HN 0.729 nan 8.190 nan 0.000 0.429 43 E N 2.087 122.330 120.200 0.071 0.000 2.176 43 E HA 0.492 4.850 4.350 0.012 0.000 0.267 43 E C -1.100 175.522 176.600 0.036 0.000 0.893 43 E CA -0.281 56.116 56.400 -0.005 0.000 0.761 43 E CB 1.683 31.439 29.700 0.094 0.000 1.133 43 E HN 0.614 nan 8.360 nan 0.000 0.409 44 S N 4.286 119.978 115.700 -0.013 0.000 2.448 44 S HA 0.275 4.752 4.470 0.012 0.000 0.320 44 S C -0.738 173.938 174.600 0.127 0.000 1.071 44 S CA -0.646 57.621 58.200 0.111 0.000 1.113 44 S CB 0.547 63.862 63.200 0.191 0.000 0.972 44 S HN 0.341 nan 8.310 nan 0.000 0.465 45 K N 3.694 124.191 120.400 0.163 0.000 2.213 45 K HA 0.338 4.666 4.320 0.012 0.000 0.270 45 K C -0.438 176.183 176.600 0.036 0.000 1.002 45 K CA -0.548 55.801 56.287 0.103 0.000 0.868 45 K CB 0.916 33.491 32.500 0.125 0.000 1.093 45 K HN 0.576 nan 8.250 nan 0.000 0.454 46 R N 1.873 122.329 120.500 -0.073 0.000 2.202 46 R HA 0.199 4.546 4.340 0.012 0.000 0.334 46 R C -0.129 176.013 176.300 -0.263 0.000 1.036 46 R CA -0.259 55.596 56.100 -0.407 0.000 0.878 46 R CB 1.112 31.225 30.300 -0.310 0.000 1.067 46 R HN 0.498 nan 8.270 nan 0.000 0.457 47 S N 4.027 119.550 115.700 -0.295 0.000 2.601 47 S HA 0.114 4.591 4.470 0.012 0.000 0.271 47 S C -1.374 173.136 174.600 -0.151 0.000 1.305 47 S CA -1.248 56.854 58.200 -0.163 0.000 1.022 47 S CB 1.211 64.334 63.200 -0.128 0.000 0.940 47 S HN 0.439 nan 8.310 nan 0.000 0.525 48 P HA -0.158 nan 4.420 nan 0.000 0.216 48 P C 1.580 178.835 177.300 -0.075 0.000 1.150 48 P CA 1.346 64.403 63.100 -0.071 0.000 0.843 48 P CB -0.134 31.539 31.700 -0.045 0.000 0.787 49 S N -1.860 113.793 115.700 -0.077 0.000 2.419 49 S HA 0.017 4.495 4.470 0.012 0.000 0.233 49 S C 1.755 176.304 174.600 -0.085 0.000 1.016 49 S CA 1.183 59.344 58.200 -0.066 0.000 0.974 49 S CB -1.332 61.835 63.200 -0.055 0.000 0.786 49 S HN 0.341 nan 8.310 nan 0.000 0.492 50 G N 0.637 109.347 108.800 -0.151 0.000 2.168 50 G HA2 -0.129 3.838 3.960 0.012 0.000 0.197 50 G HA3 -0.129 3.838 3.960 0.012 0.000 0.197 50 G C -0.550 174.177 174.900 -0.288 0.000 0.997 50 G CA -0.050 44.929 45.100 -0.202 0.000 0.658 50 G HN 0.536 nan 8.290 nan 0.000 0.513 51 D N -0.027 120.218 120.400 -0.257 0.000 2.264 51 D HA 0.543 5.190 4.640 0.012 0.000 0.249 51 D C -0.201 175.883 176.300 -0.360 0.000 1.070 51 D CA 0.227 54.117 54.000 -0.183 0.000 0.912 51 D CB 0.871 41.623 40.800 -0.079 0.000 1.193 51 D HN 0.050 nan 8.370 nan 0.000 0.427 52 F N 0.850 120.789 119.950 -0.018 0.000 2.411 52 F HA 0.185 4.718 4.527 0.009 0.000 0.352 52 F C 1.120 176.884 175.800 -0.059 0.000 1.123 52 F CA -0.640 57.343 58.000 -0.028 0.000 1.044 52 F CB 1.234 40.220 39.000 -0.024 0.000 1.135 52 F HN 0.035 nan 8.300 nan 0.000 0.461 53 E N 3.366 123.606 120.200 0.067 0.000 2.167 53 E HA 0.252 4.610 4.350 0.012 0.000 0.284 53 E C -0.335 176.166 176.600 -0.165 0.000 1.016 53 E CA -0.598 55.761 56.400 -0.068 0.000 0.817 53 E CB 1.020 30.710 29.700 -0.016 0.000 1.080 53 E HN 0.457 nan 8.360 nan 0.000 0.397 54 R N 3.593 123.918 120.500 -0.293 0.000 2.239 54 R HA 0.190 4.537 4.340 0.012 0.000 0.332 54 R C -0.918 175.131 176.300 -0.418 0.000 0.988 54 R CA -0.553 55.390 56.100 -0.262 0.000 0.859 54 R CB 0.407 30.615 30.300 -0.153 0.000 1.148 54 R HN 0.543 nan 8.270 nan 0.000 0.482 55 H N 1.359 120.429 119.070 -0.000 0.000 2.541 55 H HA 0.202 4.765 4.556 0.012 0.000 0.316 55 H C -0.664 174.651 175.328 -0.022 0.000 1.043 55 H CA -0.316 55.735 56.048 0.004 0.000 1.232 55 H CB 2.093 31.867 29.762 0.019 0.000 1.406 55 H HN 0.369 nan 8.280 nan 0.000 0.469 56 S N 4.312 120.043 115.700 0.052 0.000 2.561 56 S HA 0.557 5.034 4.470 0.012 0.000 0.303 56 S C -0.481 174.073 174.600 -0.076 0.000 1.110 56 S CA -0.655 57.505 58.200 -0.067 0.000 1.034 56 S CB 0.517 63.668 63.200 -0.082 0.000 1.010 56 S HN 0.500 nan 8.310 nan 0.000 0.482 57 I N 4.511 124.954 120.570 -0.211 0.000 2.465 57 I HA 0.483 4.661 4.170 0.012 0.000 0.291 57 I C -1.247 174.632 176.117 -0.398 0.000 1.014 57 I CA -0.658 60.548 61.300 -0.156 0.000 1.093 57 I CB 1.627 39.601 38.000 -0.042 0.000 1.267 57 I HN 0.546 nan 8.210 nan 0.000 0.431 58 F N 5.325 125.182 119.950 -0.155 0.000 2.469 58 F HA 0.630 5.166 4.527 0.015 0.000 0.332 58 F C -0.227 175.360 175.800 -0.355 0.000 1.103 58 F CA -0.798 57.065 58.000 -0.228 0.000 0.979 58 F CB 1.952 40.757 39.000 -0.326 0.000 1.137 58 F HN -0.054 nan 8.300 nan 0.000 0.463 59 V N 3.425 123.230 119.914 -0.183 0.000 2.524 59 V HA 0.288 4.415 4.120 0.012 0.000 0.297 59 V C -0.849 175.195 176.094 -0.083 0.000 1.035 59 V CA -1.213 60.923 62.300 -0.273 0.000 0.867 59 V CB 0.951 32.433 31.823 -0.569 0.000 1.004 59 V HN 0.488 nan 8.190 nan 0.000 0.426 60 Y N 1.335 121.676 120.300 0.070 0.000 2.457 60 Y HA 0.094 4.652 4.550 0.014 0.000 0.341 60 Y C 1.760 177.728 175.900 0.114 0.000 1.240 60 Y CA 0.142 58.310 58.100 0.114 0.000 1.437 60 Y CB 0.457 38.949 38.460 0.053 0.000 1.328 60 Y HN 0.769 nan 8.280 nan 0.000 0.588 61 E N 1.438 121.828 120.200 0.317 0.000 2.108 61 E HA -0.318 4.039 4.350 0.012 0.000 0.203 61 E C 1.834 178.528 176.600 0.157 0.000 1.022 61 E CA 1.893 58.419 56.400 0.209 0.000 0.823 61 E CB 0.054 29.867 29.700 0.188 0.000 0.744 61 E HN 0.865 nan 8.360 nan 0.000 0.456 62 E N -0.103 120.188 120.200 0.152 0.000 2.338 62 E HA -0.190 4.167 4.350 0.012 0.000 0.197 62 E C 0.724 177.393 176.600 0.116 0.000 1.007 62 E CA 1.304 57.765 56.400 0.102 0.000 0.849 62 E CB -0.349 29.386 29.700 0.058 0.000 0.774 62 E HN 0.389 nan 8.360 nan 0.000 0.506 63 N N -0.152 118.644 118.700 0.159 0.000 2.205 63 N HA 0.126 4.873 4.740 0.012 0.000 0.201 63 N C 1.333 176.953 175.510 0.184 0.000 1.128 63 N CA -0.207 52.943 53.050 0.166 0.000 0.867 63 N CB 0.262 38.866 38.487 0.195 0.000 0.996 63 N HN -0.026 nan 8.380 nan 0.000 0.503 64 I N 1.639 122.304 120.570 0.159 0.000 2.208 64 I HA -0.258 3.920 4.170 0.012 0.000 0.245 64 I C 1.642 177.869 176.117 0.184 0.000 1.097 64 I CA 1.400 62.801 61.300 0.168 0.000 1.363 64 I CB -0.094 37.982 38.000 0.126 0.000 1.051 64 I HN 0.185 nan 8.210 nan 0.000 0.413 65 N N 0.398 119.175 118.700 0.130 0.000 2.106 65 N HA -0.175 4.573 4.740 0.012 0.000 0.188 65 N C 1.779 177.348 175.510 0.099 0.000 1.029 65 N CA 1.413 54.521 53.050 0.097 0.000 0.848 65 N CB -0.299 38.228 38.487 0.066 0.000 1.007 65 N HN 0.401 nan 8.380 nan 0.000 0.423 66 E N 0.254 120.522 120.200 0.113 0.000 2.107 66 E HA -0.046 4.311 4.350 0.012 0.000 0.191 66 E C 1.625 178.288 176.600 0.105 0.000 0.982 66 E CA 0.315 56.772 56.400 0.094 0.000 0.809 66 E CB -0.431 29.323 29.700 0.091 0.000 0.756 66 E HN 0.325 nan 8.360 nan 0.000 0.459 67 F N 1.736 121.713 119.950 0.045 0.000 2.102 67 F HA -0.170 4.364 4.527 0.012 0.000 0.298 67 F C 2.264 178.085 175.800 0.035 0.000 1.105 67 F CA 1.826 59.853 58.000 0.044 0.000 1.239 67 F CB -0.019 39.015 39.000 0.056 0.000 0.991 67 F HN 0.003 nan 8.300 nan 0.000 0.474 68 E N 0.035 120.331 120.200 0.159 0.000 2.031 68 E HA -0.245 4.112 4.350 0.012 0.000 0.193 68 E C 2.305 178.876 176.600 -0.048 0.000 0.994 68 E CA 1.866 58.303 56.400 0.061 0.000 0.800 68 E CB -0.279 29.488 29.700 0.113 0.000 0.752 68 E HN 0.529 nan 8.360 nan 0.000 0.447 69 S N 0.529 116.215 115.700 -0.023 0.000 2.382 69 S HA -0.134 4.343 4.470 0.012 0.000 0.228 69 S C 1.795 176.349 174.600 -0.076 0.000 1.027 69 S CA 1.141 59.319 58.200 -0.037 0.000 0.991 69 S CB -0.401 62.793 63.200 -0.011 0.000 0.823 69 S HN 0.259 nan 8.310 nan 0.000 0.469 70 N N 1.223 119.855 118.700 -0.115 0.000 2.188 70 N HA 0.011 4.758 4.740 0.012 0.000 0.184 70 N C 1.660 177.048 175.510 -0.204 0.000 1.018 70 N CA 1.098 54.061 53.050 -0.144 0.000 0.858 70 N CB -0.451 37.946 38.487 -0.150 0.000 0.989 70 N HN 0.314 nan 8.380 nan 0.000 0.426 71 L N 1.708 122.739 121.223 -0.319 0.000 2.056 71 L HA -0.011 4.337 4.340 0.012 0.000 0.207 71 L C 2.102 178.880 176.870 -0.153 0.000 1.078 71 L CA 1.239 55.898 54.840 -0.302 0.000 0.749 71 L CB -0.828 40.985 42.059 -0.410 0.000 0.901 71 L HN 0.099 nan 8.230 nan 0.000 0.433 72 L N -0.884 120.270 121.223 -0.114 0.000 2.083 72 L HA -0.229 4.119 4.340 0.012 0.000 0.209 72 L C 2.536 179.369 176.870 -0.061 0.000 1.083 72 L CA 1.259 56.058 54.840 -0.070 0.000 0.752 72 L CB -0.533 41.496 42.059 -0.049 0.000 0.899 72 L HN 0.247 nan 8.230 nan 0.000 0.433 73 K N 0.006 120.366 120.400 -0.066 0.000 2.097 73 K HA -0.128 4.199 4.320 0.012 0.000 0.206 73 K C 2.249 178.818 176.600 -0.051 0.000 1.049 73 K CA 1.324 57.581 56.287 -0.051 0.000 0.933 73 K CB -0.206 32.265 32.500 -0.048 0.000 0.717 73 K HN 0.282 nan 8.250 nan 0.000 0.442 74 A N 1.389 124.170 122.820 -0.066 0.000 1.898 74 A HA -0.112 4.216 4.320 0.012 0.000 0.216 74 A C 2.097 179.652 177.584 -0.048 0.000 1.181 74 A CA 1.141 53.144 52.037 -0.057 0.000 0.620 74 A CB -0.513 18.444 19.000 -0.071 0.000 0.819 74 A HN 0.152 nan 8.150 nan 0.000 0.442 75 I N -0.102 120.436 120.570 -0.054 0.000 2.226 75 I HA -0.282 3.896 4.170 0.012 0.000 0.245 75 I C 2.951 179.047 176.117 -0.035 0.000 1.100 75 I CA 1.016 62.290 61.300 -0.044 0.000 1.374 75 I CB -0.375 37.597 38.000 -0.048 0.000 1.057 75 I HN 0.357 nan 8.210 nan 0.000 0.413 76 A N 0.441 123.240 122.820 -0.035 0.000 1.978 76 A HA -0.167 4.160 4.320 0.012 0.000 0.220 76 A C 2.431 180.001 177.584 -0.023 0.000 1.170 76 A CA 1.739 53.760 52.037 -0.027 0.000 0.636 76 A CB -0.922 18.062 19.000 -0.027 0.000 0.810 76 A HN 0.273 nan 8.150 nan 0.000 0.448 77 V N 0.115 120.014 119.914 -0.024 0.000 2.343 77 V HA -0.260 3.867 4.120 0.012 0.000 0.247 77 V C 2.395 178.479 176.094 -0.017 0.000 1.051 77 V CA 2.008 64.297 62.300 -0.019 0.000 1.036 77 V CB -0.590 31.221 31.823 -0.020 0.000 0.654 77 V HN 0.593 nan 8.190 nan 0.000 0.451 78 I N -0.482 120.077 120.570 -0.018 0.000 2.202 78 I HA -0.220 3.957 4.170 0.012 0.000 0.242 78 I C 2.524 178.633 176.117 -0.014 0.000 1.091 78 I CA 1.531 62.822 61.300 -0.015 0.000 1.368 78 I CB -0.480 37.510 38.000 -0.017 0.000 1.058 78 I HN 0.233 nan 8.210 nan 0.000 0.410 79 K N 0.381 120.771 120.400 -0.017 0.000 2.103 79 K HA -0.250 4.078 4.320 0.012 0.000 0.207 79 K C 2.190 178.782 176.600 -0.013 0.000 1.048 79 K CA 1.256 57.534 56.287 -0.016 0.000 0.930 79 K CB -0.216 32.273 32.500 -0.019 0.000 0.716 79 K HN 0.356 nan 8.250 nan 0.000 0.444 80 Q N 1.174 120.967 119.800 -0.013 0.000 2.167 80 Q HA -0.170 4.178 4.340 0.012 0.000 0.202 80 Q C 2.158 178.153 176.000 -0.008 0.000 0.970 80 Q CA 1.248 57.044 55.803 -0.011 0.000 0.855 80 Q CB 0.151 28.883 28.738 -0.011 0.000 0.911 80 Q HN 0.147 nan 8.270 nan 0.000 0.438 81 K N 0.249 120.644 120.400 -0.008 0.000 2.001 81 K HA -0.092 4.236 4.320 0.012 0.000 0.208 81 K C 1.893 178.490 176.600 -0.005 0.000 1.048 81 K CA 1.331 57.615 56.287 -0.006 0.000 0.932 81 K CB -0.189 32.308 32.500 -0.006 0.000 0.715 81 K HN 0.128 nan 8.250 nan 0.000 0.437 82 V N 1.932 121.843 119.914 -0.005 0.000 2.720 82 V HA -0.155 3.973 4.120 0.012 0.000 0.256 82 V C 1.902 177.994 176.094 -0.004 0.000 1.082 82 V CA 1.913 64.211 62.300 -0.004 0.000 1.101 82 V CB -0.516 31.305 31.823 -0.004 0.000 0.693 82 V HN 0.480 nan 8.190 nan 0.000 0.479 83 S N -1.459 114.238 115.700 -0.005 0.000 2.622 83 S HA 0.200 4.677 4.470 0.012 0.000 0.236 83 S C 0.459 175.057 174.600 -0.004 0.000 0.956 83 S CA -0.199 57.998 58.200 -0.005 0.000 0.971 83 S CB -0.083 63.113 63.200 -0.006 0.000 0.782 83 S HN 0.499 nan 8.310 nan 0.000 0.468 84 T N 0.000 114.552 114.554 -0.004 0.000 0.000 84 T HA 0.000 4.357 4.350 0.012 0.000 0.000 84 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 84 T CB 0.000 68.866 68.868 -0.004 0.000 0.000 84 T HN 0.000 nan 8.240 nan 0.000 0.000