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 1vq3_1_C DATA FIRST_RESID -4 DATA SEQUENCE HHHHHLPLFK FAIDVQYRSN VRDPRGETIE RVLREEKGLP VKKLRLGKSI DATA SEQUENCE HLEVEAENKE KAYEIVKKAC EELLVNPVVE EYEVREL 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.193 175.328 -0.226 0.000 0.993 -4 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 -4 H CB 0.000 29.665 29.762 -0.161 0.000 1.292 -3 H N 5.308 123.942 119.070 -0.727 0.000 2.776 -3 H HA -0.206 4.345 4.556 -0.008 0.000 0.300 -3 H C -0.010 175.099 175.328 -0.365 0.000 1.161 -3 H CA 0.931 56.583 56.048 -0.660 0.000 1.147 -3 H CB -1.079 28.062 29.762 -1.034 0.000 1.366 -3 H HN 0.838 nan 8.280 nan 0.000 0.397 -2 H N -1.770 117.194 119.070 -0.178 0.000 2.776 -2 H HA -0.183 4.367 4.556 -0.010 0.000 0.300 -2 H C 0.250 175.619 175.328 0.067 0.000 1.161 -2 H CA 0.731 56.754 56.048 -0.042 0.000 1.147 -2 H CB -0.998 28.752 29.762 -0.020 0.000 1.366 -2 H HN 0.536 nan 8.280 nan 0.000 0.397 -1 H N 0.429 119.585 119.070 0.144 0.000 2.732 -1 H HA 0.076 4.624 4.556 -0.013 0.000 0.351 -1 H C 0.949 176.363 175.328 0.144 0.000 1.090 -1 H CA 0.077 56.212 56.048 0.145 0.000 1.431 -1 H CB 0.406 30.254 29.762 0.144 0.000 1.447 -1 H HN 0.373 nan 8.280 nan 0.000 0.582 0 H N 2.838 122.018 119.070 0.184 0.000 2.764 0 H HA 0.100 4.651 4.556 -0.008 0.000 0.341 0 H C -0.764 174.616 175.328 0.087 0.000 1.072 0 H CA -0.573 55.533 56.048 0.097 0.000 1.444 0 H CB 0.659 30.456 29.762 0.058 0.000 1.458 0 H HN 0.217 nan 8.280 nan 0.000 0.572 1 L N 9.070 130.032 121.223 -0.435 0.000 2.345 1 L HA 0.364 4.697 4.340 -0.011 0.000 0.274 1 L C -2.417 174.135 176.870 -0.530 0.000 0.999 1 L CA -1.841 52.813 54.840 -0.311 0.000 0.849 1 L CB 1.260 43.247 42.059 -0.120 0.000 1.220 1 L HN 0.570 nan 8.230 nan 0.000 0.422 2 P HA 0.230 nan 4.420 nan 0.000 0.272 2 P C -1.183 175.876 177.300 -0.403 0.000 1.230 2 P CA -0.420 62.432 63.100 -0.413 0.000 0.788 2 P CB 0.802 32.311 31.700 -0.317 0.000 0.949 3 L N 2.143 123.049 121.223 -0.527 0.000 2.329 3 L HA 0.516 4.849 4.340 -0.011 0.000 0.279 3 L C -0.838 175.654 176.870 -0.629 0.000 1.014 3 L CA -0.369 54.255 54.840 -0.360 0.000 0.814 3 L CB 0.468 42.415 42.059 -0.188 0.000 1.257 3 L HN 0.221 nan 8.230 nan 0.000 0.424 4 F N 2.636 122.580 119.950 -0.010 0.000 2.518 4 F HA 0.537 5.056 4.527 -0.014 0.000 0.323 4 F C -0.071 175.584 175.800 -0.241 0.000 1.129 4 F CA -0.905 57.016 58.000 -0.131 0.000 0.920 4 F CB 1.617 40.592 39.000 -0.042 0.000 1.160 4 F HN 0.195 nan 8.300 nan 0.000 0.440 5 K N 3.335 123.576 120.400 -0.265 0.000 2.159 5 K HA 0.705 5.018 4.320 -0.011 0.000 0.266 5 K C -1.395 174.924 176.600 -0.469 0.000 0.975 5 K CA -0.286 55.870 56.287 -0.219 0.000 0.865 5 K CB 1.119 33.531 32.500 -0.146 0.000 1.087 5 K HN 0.349 nan 8.250 nan 0.000 0.446 6 F N 0.469 120.437 119.950 0.029 0.000 2.603 6 F HA 0.691 5.213 4.527 -0.009 0.000 0.317 6 F C -0.197 175.572 175.800 -0.050 0.000 1.066 6 F CA -1.171 56.840 58.000 0.019 0.000 0.941 6 F CB 1.989 41.031 39.000 0.070 0.000 1.291 6 F HN 0.452 nan 8.300 nan 0.000 0.472 7 A N 2.147 125.061 122.820 0.156 0.000 2.337 7 A HA 0.885 5.198 4.320 -0.011 0.000 0.329 7 A C -1.091 176.609 177.584 0.194 0.000 1.146 7 A CA -0.591 51.526 52.037 0.134 0.000 0.800 7 A CB 0.687 19.710 19.000 0.038 0.000 1.220 7 A HN 0.681 nan 8.150 nan 0.000 0.472 8 I N 1.849 122.528 120.570 0.182 0.000 2.382 8 I HA 0.258 4.421 4.170 -0.011 0.000 0.286 8 I C -0.925 175.266 176.117 0.123 0.000 1.002 8 I CA -0.483 60.901 61.300 0.140 0.000 1.135 8 I CB 1.933 39.974 38.000 0.068 0.000 1.288 8 I HN 0.535 nan 8.210 nan 0.000 0.448 9 D N 6.941 127.416 120.400 0.125 0.000 2.428 9 D HA 0.295 4.928 4.640 -0.011 0.000 0.221 9 D C -0.808 175.541 176.300 0.081 0.000 1.123 9 D CA -0.181 53.871 54.000 0.087 0.000 0.869 9 D CB 1.325 42.173 40.800 0.081 0.000 1.032 9 D HN 0.112 nan 8.370 nan 0.000 0.506 10 V N 4.857 124.788 119.914 0.029 0.000 2.370 10 V HA 0.359 4.473 4.120 -0.011 0.000 0.279 10 V C 0.179 176.227 176.094 -0.077 0.000 1.029 10 V CA -0.641 61.658 62.300 -0.003 0.000 0.870 10 V CB 1.352 33.135 31.823 -0.068 0.000 0.984 10 V HN 0.425 nan 8.190 nan 0.000 0.451 11 Q N 2.472 122.239 119.800 -0.055 0.000 2.394 11 Q HA 0.486 4.820 4.340 -0.011 0.000 0.273 11 Q C -1.184 174.784 176.000 -0.053 0.000 1.089 11 Q CA -0.828 54.928 55.803 -0.079 0.000 0.812 11 Q CB 2.701 31.443 28.738 0.007 0.000 1.353 11 Q HN 0.641 nan 8.270 nan 0.000 0.438 12 Y N 0.940 121.258 120.300 0.029 0.000 2.497 12 Y HA 0.055 4.599 4.550 -0.011 0.000 0.334 12 Y C 1.172 177.086 175.900 0.023 0.000 1.199 12 Y CA 0.416 58.530 58.100 0.024 0.000 1.425 12 Y CB 0.388 38.858 38.460 0.017 0.000 1.291 12 Y HN 0.272 nan 8.280 nan 0.000 0.562 13 R N 0.616 121.240 120.500 0.206 0.000 2.827 13 R HA 0.036 4.370 4.340 -0.011 0.000 0.269 13 R C 1.420 177.775 176.300 0.091 0.000 1.048 13 R CA 0.511 56.680 56.100 0.114 0.000 1.173 13 R CB 0.309 30.659 30.300 0.084 0.000 1.070 13 R HN 0.862 nan 8.270 nan 0.000 0.498 14 S N 0.674 116.409 115.700 0.059 0.000 2.447 14 S HA -0.146 4.317 4.470 -0.011 0.000 0.233 14 S C 1.198 175.814 174.600 0.026 0.000 1.006 14 S CA 1.168 59.394 58.200 0.043 0.000 0.957 14 S CB -0.261 62.959 63.200 0.032 0.000 0.773 14 S HN 0.776 nan 8.310 nan 0.000 0.507 15 N N 1.341 120.054 118.700 0.022 0.000 2.398 15 N HA 0.058 4.792 4.740 -0.011 0.000 0.188 15 N C -0.229 175.273 175.510 -0.012 0.000 1.122 15 N CA -0.038 53.015 53.050 0.005 0.000 0.866 15 N CB -0.305 38.185 38.487 0.006 0.000 0.970 15 N HN 0.347 nan 8.380 nan 0.000 0.462 16 V N 1.237 121.141 119.914 -0.016 0.000 2.407 16 V HA 0.260 4.373 4.120 -0.011 0.000 0.278 16 V C 0.761 176.791 176.094 -0.107 0.000 1.037 16 V CA -0.968 61.282 62.300 -0.084 0.000 0.900 16 V CB 1.292 33.037 31.823 -0.131 0.000 0.983 16 V HN 0.186 nan 8.190 nan 0.000 0.459 17 R N 2.534 122.960 120.500 -0.123 0.000 2.643 17 R HA 0.155 4.488 4.340 -0.011 0.000 0.270 17 R C -0.538 175.673 176.300 -0.148 0.000 1.061 17 R CA -0.092 55.948 56.100 -0.100 0.000 1.107 17 R CB 0.460 30.712 30.300 -0.080 0.000 0.999 17 R HN 0.815 nan 8.270 nan 0.000 0.460 18 D N 4.812 125.172 120.400 -0.066 0.000 2.441 18 D HA 0.241 4.874 4.640 -0.011 0.000 0.287 18 D C -1.889 174.411 176.300 -0.001 0.000 1.198 18 D CA -2.113 51.871 54.000 -0.026 0.000 0.894 18 D CB 1.356 42.203 40.800 0.078 0.000 1.070 18 D HN 0.265 nan 8.370 nan 0.000 0.499 19 P HA -0.086 nan 4.420 nan 0.000 0.219 19 P C 1.399 178.707 177.300 0.012 0.000 1.150 19 P CA 0.626 63.723 63.100 -0.005 0.000 0.814 19 P CB 0.470 32.161 31.700 -0.015 0.000 0.787 20 R N -0.215 120.301 120.500 0.026 0.000 2.083 20 R HA -0.070 4.263 4.340 -0.011 0.000 0.237 20 R C 2.680 179.002 176.300 0.037 0.000 1.137 20 R CA 1.783 57.905 56.100 0.036 0.000 0.951 20 R CB -1.559 28.774 30.300 0.055 0.000 0.851 20 R HN 0.230 nan 8.270 nan 0.000 0.434 21 G N 1.234 110.063 108.800 0.049 0.000 2.440 21 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.218 21 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.218 21 G C 1.115 176.033 174.900 0.029 0.000 1.154 21 G CA 0.874 45.999 45.100 0.043 0.000 0.767 21 G HN 0.379 nan 8.290 nan 0.000 0.552 22 E N -0.238 119.976 120.200 0.023 0.000 2.085 22 E HA -0.109 4.234 4.350 -0.011 0.000 0.194 22 E C 2.781 179.389 176.600 0.013 0.000 0.994 22 E CA 1.466 57.875 56.400 0.015 0.000 0.801 22 E CB -0.281 29.425 29.700 0.009 0.000 0.743 22 E HN 0.338 nan 8.360 nan 0.000 0.453 23 T N 1.383 115.945 114.554 0.013 0.000 2.684 23 T HA -0.155 4.188 4.350 -0.011 0.000 0.267 23 T C 1.995 176.702 174.700 0.012 0.000 1.036 23 T CA 1.084 63.191 62.100 0.011 0.000 1.148 23 T CB -0.239 68.635 68.868 0.011 0.000 0.863 23 T HN 0.098 nan 8.240 nan 0.000 0.436 24 I N 0.842 121.422 120.570 0.016 0.000 2.179 24 I HA -0.189 3.974 4.170 -0.011 0.000 0.242 24 I C 2.733 178.858 176.117 0.014 0.000 1.088 24 I CA 1.490 62.799 61.300 0.015 0.000 1.357 24 I CB -0.385 37.625 38.000 0.018 0.000 1.051 24 I HN 0.341 nan 8.210 nan 0.000 0.409 25 E N 1.222 121.431 120.200 0.015 0.000 2.097 25 E HA -0.313 4.031 4.350 -0.011 0.000 0.196 25 E C 2.406 179.012 176.600 0.011 0.000 1.000 25 E CA 1.486 57.894 56.400 0.014 0.000 0.804 25 E CB -0.085 29.624 29.700 0.015 0.000 0.740 25 E HN 0.298 nan 8.360 nan 0.000 0.454 26 R N 0.027 120.533 120.500 0.010 0.000 2.092 26 R HA -0.101 4.232 4.340 -0.011 0.000 0.231 26 R C 2.259 178.564 176.300 0.007 0.000 1.119 26 R CA 1.258 57.363 56.100 0.008 0.000 0.970 26 R CB -0.044 30.260 30.300 0.007 0.000 0.864 26 R HN 0.136 nan 8.270 nan 0.000 0.440 27 V N 1.604 121.523 119.914 0.008 0.000 2.295 27 V HA -0.265 3.848 4.120 -0.011 0.000 0.246 27 V C 2.421 178.519 176.094 0.007 0.000 1.049 27 V CA 1.704 64.008 62.300 0.007 0.000 1.024 27 V CB -0.438 31.389 31.823 0.007 0.000 0.648 27 V HN 0.325 nan 8.190 nan 0.000 0.447 28 L N -0.648 120.580 121.223 0.008 0.000 2.017 28 L HA -0.194 4.139 4.340 -0.011 0.000 0.208 28 L C 2.816 179.691 176.870 0.007 0.000 1.073 28 L CA 1.812 56.657 54.840 0.008 0.000 0.745 28 L CB -0.602 41.463 42.059 0.009 0.000 0.894 28 L HN 0.253 nan 8.230 nan 0.000 0.432 29 R N -0.084 120.420 120.500 0.007 0.000 2.055 29 R HA -0.101 4.232 4.340 -0.011 0.000 0.228 29 R C 2.152 178.455 176.300 0.006 0.000 1.143 29 R CA 1.392 57.496 56.100 0.007 0.000 0.945 29 R CB -0.210 30.094 30.300 0.007 0.000 0.841 29 R HN 0.425 nan 8.270 nan 0.000 0.429 30 E N 0.042 120.245 120.200 0.005 0.000 2.250 30 E HA -0.080 4.264 4.350 -0.011 0.000 0.192 30 E C 1.543 178.146 176.600 0.004 0.000 0.986 30 E CA 0.673 57.075 56.400 0.005 0.000 0.849 30 E CB 0.336 30.038 29.700 0.004 0.000 0.797 30 E HN 0.416 nan 8.360 nan 0.000 0.482 31 E N 0.156 120.358 120.200 0.005 0.000 2.290 31 E HA 0.018 4.361 4.350 -0.011 0.000 0.197 31 E C 1.394 177.997 176.600 0.004 0.000 0.948 31 E CA 0.324 56.726 56.400 0.004 0.000 0.895 31 E CB 0.384 30.086 29.700 0.004 0.000 0.865 31 E HN -0.126 nan 8.360 nan 0.000 0.486 32 K N -0.234 120.169 120.400 0.005 0.000 2.361 32 K HA 0.157 4.470 4.320 -0.011 0.000 0.194 32 K C 0.820 177.423 176.600 0.005 0.000 1.032 32 K CA 0.538 56.828 56.287 0.005 0.000 1.048 32 K CB 0.634 33.138 32.500 0.006 0.000 0.842 32 K HN 0.206 nan 8.250 nan 0.000 0.526 33 G N 1.407 110.210 108.800 0.005 0.000 2.198 33 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.260 33 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.260 33 G C -0.367 174.537 174.900 0.005 0.000 1.025 33 G CA 0.187 45.290 45.100 0.005 0.000 0.769 33 G HN 0.211 nan 8.290 nan 0.000 0.507 34 L N 0.768 121.995 121.223 0.006 0.000 2.287 34 L HA 0.405 4.738 4.340 -0.011 0.000 0.287 34 L C -1.476 175.398 176.870 0.007 0.000 1.022 34 L CA -2.249 52.595 54.840 0.007 0.000 0.814 34 L CB 1.913 43.976 42.059 0.007 0.000 1.217 34 L HN -0.072 nan 8.230 nan 0.000 0.420 35 P HA 0.036 nan 4.420 nan 0.000 0.220 35 P C -0.024 177.281 177.300 0.008 0.000 1.778 35 P CA -0.049 63.055 63.100 0.007 0.000 0.912 35 P CB -0.121 31.583 31.700 0.006 0.000 1.861 36 V N -0.872 119.047 119.914 0.009 0.000 3.133 36 V HA 0.559 4.672 4.120 -0.011 0.000 0.305 36 V C 0.116 176.217 176.094 0.011 0.000 1.084 36 V CA -0.360 61.946 62.300 0.010 0.000 1.089 36 V CB 0.888 32.718 31.823 0.011 0.000 1.073 36 V HN 0.385 nan 8.190 nan 0.000 0.477 37 K N 0.692 121.099 120.400 0.012 0.000 2.571 37 K HA 0.468 4.781 4.320 -0.011 0.000 0.289 37 K C -0.599 176.010 176.600 0.015 0.000 1.028 37 K CA -0.919 55.376 56.287 0.013 0.000 0.895 37 K CB 1.343 33.850 32.500 0.011 0.000 1.534 37 K HN 0.555 nan 8.250 nan 0.000 0.421 38 K N 0.763 121.173 120.400 0.016 0.000 3.077 38 K HA -0.190 4.123 4.320 -0.011 0.000 0.264 38 K C -0.305 176.309 176.600 0.023 0.000 1.008 38 K CA 0.564 56.862 56.287 0.019 0.000 0.740 38 K CB -1.514 30.997 32.500 0.018 0.000 1.273 38 K HN 0.581 nan 8.250 nan 0.000 0.477 39 L N 1.466 122.703 121.223 0.023 0.000 2.410 39 L HA 0.111 4.444 4.340 -0.011 0.000 0.273 39 L C 0.221 177.113 176.870 0.036 0.000 1.152 39 L CA 0.115 54.971 54.840 0.027 0.000 0.855 39 L CB 0.311 42.384 42.059 0.024 0.000 1.129 39 L HN 0.063 nan 8.230 nan 0.000 0.463 40 R N 5.323 125.848 120.500 0.041 0.000 2.575 40 R HA 0.445 4.778 4.340 -0.011 0.000 0.293 40 R C -1.482 174.849 176.300 0.051 0.000 0.983 40 R CA -0.947 55.188 56.100 0.058 0.000 0.887 40 R CB 1.909 32.249 30.300 0.066 0.000 1.184 40 R HN 0.484 nan 8.270 nan 0.000 0.445 41 L N 2.003 123.266 121.223 0.067 0.000 2.265 41 L HA 0.640 4.973 4.340 -0.011 0.000 0.289 41 L C 0.008 176.886 176.870 0.014 0.000 1.033 41 L CA 0.140 55.007 54.840 0.044 0.000 0.814 41 L CB 1.361 43.453 42.059 0.055 0.000 1.203 41 L HN 0.785 nan 8.230 nan 0.000 0.423 42 G N 3.963 112.740 108.800 -0.038 0.000 3.209 42 G HA2 0.541 4.494 3.960 -0.011 0.000 0.236 42 G HA3 0.541 4.494 3.960 -0.011 0.000 0.236 42 G C -1.247 173.597 174.900 -0.093 0.000 1.329 42 G CA -0.777 44.249 45.100 -0.124 0.000 1.015 42 G HN 0.465 nan 8.290 nan 0.000 0.571 43 K N -0.171 120.166 120.400 -0.105 0.000 2.259 43 K HA 0.586 4.899 4.320 -0.011 0.000 0.252 43 K C -1.150 175.428 176.600 -0.036 0.000 0.936 43 K CA -0.504 55.739 56.287 -0.074 0.000 0.810 43 K CB 2.058 34.502 32.500 -0.093 0.000 1.143 43 K HN 0.345 nan 8.250 nan 0.000 0.427 44 S N 3.501 119.184 115.700 -0.029 0.000 2.640 44 S HA 0.457 4.920 4.470 -0.011 0.000 0.320 44 S C -0.739 173.856 174.600 -0.008 0.000 1.097 44 S CA -0.721 57.484 58.200 0.009 0.000 1.092 44 S CB 0.112 63.314 63.200 0.005 0.000 0.988 44 S HN 0.476 nan 8.310 nan 0.000 0.470 45 I N 5.561 126.170 120.570 0.065 0.000 2.339 45 I HA 0.364 4.527 4.170 -0.011 0.000 0.290 45 I C 0.275 176.533 176.117 0.236 0.000 0.994 45 I CA -0.530 60.813 61.300 0.071 0.000 1.191 45 I CB 1.083 39.100 38.000 0.028 0.000 1.343 45 I HN 0.632 nan 8.210 nan 0.000 0.458 46 H N 7.212 126.305 119.070 0.038 0.000 2.467 46 H HA 0.755 5.304 4.556 -0.012 0.000 0.331 46 H C -0.498 174.870 175.328 0.065 0.000 1.120 46 H CA -0.895 55.190 56.048 0.061 0.000 1.270 46 H CB 1.712 31.501 29.762 0.046 0.000 1.466 46 H HN 0.457 nan 8.280 nan 0.000 0.504 47 L N -0.607 120.738 121.223 0.203 0.000 2.671 47 L HA 0.605 4.938 4.340 -0.011 0.000 0.259 47 L C -1.486 175.489 176.870 0.175 0.000 1.021 47 L CA -1.110 53.824 54.840 0.157 0.000 0.871 47 L CB 2.726 44.860 42.059 0.125 0.000 1.472 47 L HN 0.542 nan 8.230 nan 0.000 0.410 48 E N 0.761 121.047 120.200 0.143 0.000 2.256 48 E HA 0.722 5.065 4.350 -0.011 0.000 0.267 48 E C -1.474 175.231 176.600 0.176 0.000 0.892 48 E CA -1.039 55.449 56.400 0.147 0.000 0.775 48 E CB 3.358 33.099 29.700 0.069 0.000 1.207 48 E HN 0.420 nan 8.360 nan 0.000 0.420 49 V N 1.296 121.359 119.914 0.249 0.000 2.577 49 V HA 0.415 4.528 4.120 -0.011 0.000 0.303 49 V C -0.131 176.114 176.094 0.252 0.000 1.042 49 V CA -0.752 61.697 62.300 0.249 0.000 0.872 49 V CB 1.407 33.425 31.823 0.325 0.000 0.998 49 V HN 0.828 nan 8.190 nan 0.000 0.423 50 E N 2.509 122.803 120.200 0.156 0.000 2.167 50 E HA 0.811 5.154 4.350 -0.011 0.000 0.284 50 E C -0.105 176.594 176.600 0.166 0.000 1.016 50 E CA 0.178 56.649 56.400 0.119 0.000 0.817 50 E CB 1.626 31.351 29.700 0.042 0.000 1.080 50 E HN 1.594 nan 8.360 nan 0.000 0.397 51 A N 1.794 124.766 122.820 0.253 0.000 2.601 51 A HA 0.582 4.895 4.320 -0.011 0.000 0.291 51 A C 0.605 178.355 177.584 0.277 0.000 1.075 51 A CA -0.342 51.833 52.037 0.230 0.000 0.671 51 A CB 0.932 20.052 19.000 0.200 0.000 1.277 51 A HN 0.460 nan 8.150 nan 0.000 0.417 52 E N 0.207 120.506 120.200 0.166 0.000 2.110 52 E HA -0.147 4.196 4.350 -0.011 0.000 0.193 52 E C 0.124 176.846 176.600 0.203 0.000 0.988 52 E CA 1.963 58.454 56.400 0.151 0.000 0.804 52 E CB -0.194 29.559 29.700 0.088 0.000 0.745 52 E HN 0.705 nan 8.360 nan 0.000 0.458 53 N N -2.621 116.158 118.700 0.131 0.000 2.708 53 N HA 0.011 4.744 4.740 -0.011 0.000 0.257 53 N C 0.149 175.349 175.510 -0.516 0.000 1.373 53 N CA -0.296 52.759 53.050 0.007 0.000 0.843 53 N CB 1.092 39.580 38.487 0.002 0.000 1.503 53 N HN -0.237 nan 8.380 nan 0.000 0.504 54 K N -0.803 119.099 120.400 -0.830 0.000 2.147 54 K HA -0.113 4.200 4.320 -0.011 0.000 0.205 54 K C 0.959 177.342 176.600 -0.362 0.000 1.049 54 K CA 1.666 57.308 56.287 -1.075 0.000 0.936 54 K CB -1.153 31.016 32.500 -0.552 0.000 0.722 54 K HN 0.736 nan 8.250 nan 0.000 0.446 55 E N 1.383 121.460 120.200 -0.205 0.000 2.072 55 E HA -0.133 4.210 4.350 -0.011 0.000 0.190 55 E C 2.233 178.821 176.600 -0.019 0.000 0.982 55 E CA 1.307 57.664 56.400 -0.071 0.000 0.803 55 E CB -0.357 29.307 29.700 -0.059 0.000 0.755 55 E HN 0.611 nan 8.360 nan 0.000 0.453 56 K N 1.177 121.543 120.400 -0.056 0.000 2.097 56 K HA -0.047 4.266 4.320 -0.011 0.000 0.205 56 K C 2.228 178.817 176.600 -0.019 0.000 1.050 56 K CA 1.060 57.333 56.287 -0.023 0.000 0.938 56 K CB -0.106 32.388 32.500 -0.010 0.000 0.718 56 K HN 0.110 nan 8.250 nan 0.000 0.442 57 A N 0.248 123.036 122.820 -0.053 0.000 1.933 57 A HA -0.199 4.115 4.320 -0.011 0.000 0.218 57 A C 2.012 179.571 177.584 -0.041 0.000 1.175 57 A CA 1.317 53.380 52.037 0.044 0.000 0.628 57 A CB -0.827 18.236 19.000 0.104 0.000 0.814 57 A HN 0.559 nan 8.150 nan 0.000 0.444 58 Y N 0.761 120.949 120.300 -0.188 0.000 2.242 58 Y HA -0.161 4.383 4.550 -0.009 0.000 0.291 58 Y C 2.312 178.075 175.900 -0.227 0.000 1.137 58 Y CA 1.943 59.844 58.100 -0.331 0.000 1.181 58 Y CB 0.045 38.403 38.460 -0.170 0.000 0.989 58 Y HN 0.325 nan 8.280 nan 0.000 0.527 59 E N 0.281 120.447 120.200 -0.056 0.000 2.110 59 E HA -0.194 4.150 4.350 -0.011 0.000 0.193 59 E C 2.321 178.834 176.600 -0.146 0.000 0.988 59 E CA 1.500 57.844 56.400 -0.094 0.000 0.804 59 E CB -0.403 29.286 29.700 -0.018 0.000 0.745 59 E HN 0.591 nan 8.360 nan 0.000 0.458 60 I N 0.502 120.997 120.570 -0.126 0.000 2.315 60 I HA -0.225 3.939 4.170 -0.011 0.000 0.248 60 I C 2.377 178.388 176.117 -0.176 0.000 1.117 60 I CA 0.560 61.794 61.300 -0.110 0.000 1.404 60 I CB -0.149 37.824 38.000 -0.046 0.000 1.071 60 I HN -0.076 nan 8.210 nan 0.000 0.419 61 V N 0.931 120.667 119.914 -0.297 0.000 2.295 61 V HA -0.310 3.803 4.120 -0.011 0.000 0.246 61 V C 2.428 178.323 176.094 -0.332 0.000 1.049 61 V CA 1.874 63.953 62.300 -0.367 0.000 1.024 61 V CB -0.689 30.741 31.823 -0.656 0.000 0.648 61 V HN 0.386 nan 8.190 nan 0.000 0.447 62 K N -0.006 120.170 120.400 -0.373 0.000 2.063 62 K HA -0.188 4.125 4.320 -0.011 0.000 0.208 62 K C 2.430 178.929 176.600 -0.167 0.000 1.048 62 K CA 1.682 57.830 56.287 -0.232 0.000 0.928 62 K CB -0.290 32.083 32.500 -0.212 0.000 0.713 62 K HN 0.320 nan 8.250 nan 0.000 0.442 63 K N 0.377 120.688 120.400 -0.148 0.000 2.063 63 K HA -0.106 4.207 4.320 -0.011 0.000 0.208 63 K C 2.281 178.808 176.600 -0.121 0.000 1.048 63 K CA 1.147 57.369 56.287 -0.108 0.000 0.928 63 K CB -0.769 31.681 32.500 -0.082 0.000 0.713 63 K HN 0.413 nan 8.250 nan 0.000 0.442 64 A N 0.443 123.178 122.820 -0.141 0.000 1.908 64 A HA -0.216 4.098 4.320 -0.011 0.000 0.218 64 A C 2.549 180.023 177.584 -0.183 0.000 1.181 64 A CA 1.960 53.914 52.037 -0.137 0.000 0.627 64 A CB -1.226 17.698 19.000 -0.126 0.000 0.818 64 A HN 0.584 nan 8.150 nan 0.000 0.445 65 C N -0.925 118.209 119.300 -0.276 0.000 2.453 65 C HA -0.066 4.387 4.460 -0.011 0.000 0.277 65 C C 2.651 177.464 174.990 -0.297 0.000 1.262 65 C CA 1.081 59.848 59.018 -0.420 0.000 1.718 65 C CB -1.310 25.890 27.740 -0.899 0.000 2.031 65 C HN 0.683 nan 8.230 nan 0.000 0.480 66 E N 0.475 120.552 120.200 -0.205 0.000 2.077 66 E HA -0.180 4.164 4.350 -0.011 0.000 0.193 66 E C 2.122 178.670 176.600 -0.087 0.000 0.989 66 E CA 0.988 57.324 56.400 -0.107 0.000 0.800 66 E CB -0.134 29.529 29.700 -0.062 0.000 0.746 66 E HN 0.628 nan 8.360 nan 0.000 0.452 67 E N -0.493 119.653 120.200 -0.090 0.000 2.299 67 E HA -0.044 4.299 4.350 -0.011 0.000 0.193 67 E C 1.484 178.045 176.600 -0.065 0.000 0.998 67 E CA 0.583 56.944 56.400 -0.065 0.000 0.851 67 E CB 0.653 30.318 29.700 -0.059 0.000 0.795 67 E HN 0.139 nan 8.360 nan 0.000 0.492 68 L N -1.757 119.414 121.223 -0.086 0.000 1.978 68 L HA 0.095 4.428 4.340 -0.011 0.000 0.210 68 L C 1.470 178.284 176.870 -0.094 0.000 1.184 68 L CA 0.353 55.148 54.840 -0.076 0.000 1.208 68 L CB -0.231 41.789 42.059 -0.064 0.000 2.497 68 L HN -0.080 nan 8.230 nan 0.000 0.519 69 L N 0.082 121.225 121.223 -0.134 0.000 2.156 69 L HA 0.097 4.430 4.340 -0.011 0.000 0.208 69 L C 0.043 176.818 176.870 -0.158 0.000 1.095 69 L CA 0.442 55.196 54.840 -0.143 0.000 0.770 69 L CB -0.088 41.868 42.059 -0.171 0.000 0.914 69 L HN -0.020 nan 8.230 nan 0.000 0.439 70 V N 0.201 119.999 119.914 -0.194 0.000 2.448 70 V HA 0.234 4.347 4.120 -0.011 0.000 0.295 70 V C -0.194 175.853 176.094 -0.079 0.000 1.025 70 V CA -0.887 61.316 62.300 -0.162 0.000 0.859 70 V CB 1.719 33.373 31.823 -0.283 0.000 0.988 70 V HN 0.127 nan 8.190 nan 0.000 0.431 71 N N 6.983 125.666 118.700 -0.028 0.000 2.401 71 N HA 0.241 4.975 4.740 -0.011 0.000 0.255 71 N C -1.503 174.027 175.510 0.032 0.000 1.110 71 N CA -1.831 51.224 53.050 0.008 0.000 0.949 71 N CB 1.986 40.496 38.487 0.038 0.000 1.110 71 N HN 0.327 nan 8.380 nan 0.000 0.490 72 P HA -0.071 nan 4.420 nan 0.000 0.226 72 P C 1.253 178.585 177.300 0.053 0.000 1.153 72 P CA 0.534 63.663 63.100 0.050 0.000 0.777 72 P CB 0.569 32.291 31.700 0.037 0.000 0.794 73 V N 0.445 120.386 119.914 0.046 0.000 2.407 73 V HA -0.113 4.000 4.120 -0.011 0.000 0.245 73 V C 2.538 178.669 176.094 0.062 0.000 1.041 73 V CA 2.064 64.391 62.300 0.044 0.000 1.040 73 V CB -0.816 31.027 31.823 0.033 0.000 0.671 73 V HN 0.070 nan 8.190 nan 0.000 0.455 74 V N -2.978 116.990 119.914 0.090 0.000 3.605 74 V HA 0.393 4.507 4.120 -0.011 0.000 0.284 74 V C 0.488 176.711 176.094 0.214 0.000 1.386 74 V CA 0.129 62.513 62.300 0.140 0.000 1.053 74 V CB 0.051 31.967 31.823 0.155 0.000 0.857 74 V HN 0.514 nan 8.190 nan 0.000 0.436 75 E N 1.114 121.401 120.200 0.144 0.000 2.336 75 E HA 0.622 4.965 4.350 -0.011 0.000 0.267 75 E C -0.934 175.733 176.600 0.113 0.000 0.906 75 E CA -0.656 55.811 56.400 0.111 0.000 0.781 75 E CB 2.251 31.971 29.700 0.034 0.000 1.261 75 E HN 0.698 nan 8.360 nan 0.000 0.436 76 E N 0.956 121.223 120.200 0.112 0.000 2.410 76 E HA 0.579 4.922 4.350 -0.011 0.000 0.269 76 E C -1.337 175.380 176.600 0.194 0.000 0.937 76 E CA -0.930 55.551 56.400 0.134 0.000 0.793 76 E CB 1.901 31.637 29.700 0.059 0.000 1.314 76 E HN 0.508 nan 8.360 nan 0.000 0.447 77 Y N -1.763 118.529 120.300 -0.014 0.000 2.581 77 Y HA 0.629 5.172 4.550 -0.010 0.000 0.337 77 Y C -1.561 174.336 175.900 -0.005 0.000 1.108 77 Y CA -1.034 57.055 58.100 -0.019 0.000 1.033 77 Y CB 1.732 40.170 38.460 -0.036 0.000 1.318 77 Y HN 0.559 nan 8.280 nan 0.000 0.459 78 E N 1.981 122.239 120.200 0.097 0.000 2.248 78 E HA 0.649 4.992 4.350 -0.011 0.000 0.267 78 E C -1.607 175.078 176.600 0.142 0.000 0.877 78 E CA -1.253 55.167 56.400 0.032 0.000 0.759 78 E CB 3.151 32.873 29.700 0.037 0.000 1.182 78 E HN 0.543 nan 8.360 nan 0.000 0.418 79 V N 3.316 123.316 119.914 0.143 0.000 2.459 79 V HA 0.543 4.656 4.120 -0.011 0.000 0.295 79 V C -0.156 176.085 176.094 0.246 0.000 1.029 79 V CA -0.666 61.755 62.300 0.203 0.000 0.874 79 V CB 1.271 33.193 31.823 0.165 0.000 0.985 79 V HN 0.653 nan 8.190 nan 0.000 0.438 80 R N 2.407 123.064 120.500 0.262 0.000 2.771 80 R HA 0.660 4.993 4.340 -0.011 0.000 0.274 80 R C -0.913 175.563 176.300 0.294 0.000 0.987 80 R CA -0.890 55.355 56.100 0.241 0.000 0.908 80 R CB 2.153 32.532 30.300 0.131 0.000 1.213 80 R HN 0.610 nan 8.270 nan 0.000 0.468 81 E N 1.978 122.297 120.200 0.200 0.000 2.392 81 E HA 0.166 4.509 4.350 -0.011 0.000 0.264 81 E C -0.296 176.263 176.600 -0.069 0.000 1.024 81 E CA -0.129 56.257 56.400 -0.024 0.000 0.903 81 E CB 0.938 30.600 29.700 -0.063 0.000 0.963 81 E HN 0.299 nan 8.360 nan 0.000 0.432 82 L N 0.000 121.124 121.223 -0.165 0.000 2.949 82 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 82 L CA 0.000 54.753 54.840 -0.144 0.000 0.813 82 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502