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 2pcc_1_B DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPKKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKACE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.716 174.700 0.027 0.000 1.109 -5 T CA 0.000 62.126 62.100 0.044 0.000 1.349 -5 T CB 0.000 68.979 68.868 0.185 0.000 0.612 -4 E N 1.053 121.302 120.200 0.082 0.000 2.110 -4 E HA 0.031 4.381 4.350 -0.001 0.000 0.193 -4 E C 0.628 177.283 176.600 0.092 0.000 0.988 -4 E CA 1.167 57.610 56.400 0.072 0.000 0.804 -4 E CB -0.480 29.270 29.700 0.084 0.000 0.745 -4 E HN 0.645 nan 8.360 nan 0.000 0.458 -3 F N 0.817 120.769 119.950 0.003 0.000 2.427 -3 F HA 0.372 4.899 4.527 -0.000 0.000 0.352 -3 F C 0.860 176.658 175.800 -0.003 0.000 1.100 -3 F CA -1.101 56.902 58.000 0.005 0.000 1.191 -3 F CB 1.041 40.045 39.000 0.007 0.000 1.128 -3 F HN -0.264 nan 8.300 nan 0.000 0.533 -2 K N 4.054 124.086 120.400 -0.614 0.000 2.005 -2 K HA 0.620 4.940 4.320 -0.001 0.000 0.209 -2 K C 0.035 175.908 176.600 -1.211 0.000 1.033 -2 K CA 0.885 56.771 56.287 -0.668 0.000 1.012 -2 K CB -0.624 31.688 32.500 -0.314 0.000 1.106 -2 K HN 1.020 nan 8.250 nan 0.000 0.452 2 S N -0.135 115.595 115.700 0.050 0.000 2.510 2 S HA 0.498 4.967 4.470 -0.001 0.000 0.279 2 S C 1.262 175.921 174.600 0.098 0.000 1.284 2 S CA 0.822 59.057 58.200 0.059 0.000 1.059 2 S CB 1.059 64.288 63.200 0.048 0.000 0.901 2 S HN 1.820 nan 8.310 nan 0.000 0.491 3 A N 4.516 127.400 122.820 0.107 0.000 2.275 3 A HA 0.312 4.631 4.320 -0.001 0.000 0.212 3 A C 1.665 179.381 177.584 0.220 0.000 1.201 3 A CA 0.049 52.187 52.037 0.169 0.000 0.843 3 A CB -0.117 18.939 19.000 0.094 0.000 0.873 3 A HN 0.766 nan 8.150 nan 0.000 0.492 4 K N 0.143 120.626 120.400 0.138 0.000 2.168 4 K HA 0.121 4.441 4.320 -0.001 0.000 0.201 4 K C 1.825 178.476 176.600 0.086 0.000 1.049 4 K CA 1.196 57.553 56.287 0.116 0.000 0.974 4 K CB -0.083 32.460 32.500 0.072 0.000 0.792 4 K HN 0.336 nan 8.250 nan 0.000 0.463 5 K N 0.660 121.106 120.400 0.076 0.000 1.965 5 K HA -0.045 4.274 4.320 -0.001 0.000 0.214 5 K C 2.045 178.673 176.600 0.046 0.000 1.042 5 K CA 2.069 58.388 56.287 0.053 0.000 0.950 5 K CB -1.162 31.369 32.500 0.052 0.000 0.733 5 K HN 0.092 nan 8.250 nan 0.000 0.441 6 G N 0.238 109.090 108.800 0.087 0.000 2.728 6 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.224 6 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.224 6 G C 1.628 176.439 174.900 -0.148 0.000 1.123 6 G CA 1.950 47.100 45.100 0.083 0.000 0.755 6 G HN 0.574 nan 8.290 nan 0.000 0.622 7 A N 0.296 122.978 122.820 -0.230 0.000 1.883 7 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 7 A C 2.701 180.114 177.584 -0.284 0.000 1.186 7 A CA 3.118 54.787 52.037 -0.615 0.000 0.624 7 A CB -1.180 17.786 19.000 -0.056 0.000 0.822 7 A HN 0.807 nan 8.150 nan 0.000 0.444 8 T N -2.734 111.762 114.554 -0.097 0.000 2.951 8 T HA -0.019 4.330 4.350 -0.001 0.000 0.268 8 T C 1.675 176.355 174.700 -0.032 0.000 1.073 8 T CA 1.350 63.425 62.100 -0.041 0.000 1.134 8 T CB -0.313 68.550 68.868 -0.008 0.000 0.884 8 T HN 0.082 nan 8.240 nan 0.000 0.479 9 L N -0.173 121.032 121.223 -0.030 0.000 2.141 9 L HA 0.254 4.594 4.340 -0.001 0.000 0.209 9 L C 2.088 178.943 176.870 -0.025 0.000 1.094 9 L CA 1.292 56.128 54.840 -0.005 0.000 0.763 9 L CB -0.824 41.248 42.059 0.021 0.000 0.908 9 L HN 0.388 nan 8.230 nan 0.000 0.437 10 F N 0.314 120.137 119.950 -0.211 0.000 2.179 10 F HA -0.123 4.404 4.527 -0.001 0.000 0.292 10 F C 2.521 178.224 175.800 -0.162 0.000 1.089 10 F CA 1.459 59.322 58.000 -0.229 0.000 1.295 10 F CB -0.332 38.417 39.000 -0.418 0.000 1.041 10 F HN 0.027 nan 8.300 nan 0.000 0.487 11 K N 0.571 121.020 120.400 0.083 0.000 2.026 11 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 11 K C 1.869 178.432 176.600 -0.063 0.000 1.048 11 K CA 2.318 58.630 56.287 0.041 0.000 0.929 11 K CB -1.631 30.904 32.500 0.059 0.000 0.713 11 K HN 0.449 nan 8.250 nan 0.000 0.439 12 T N -0.890 113.630 114.554 -0.057 0.000 2.812 12 T HA -0.013 4.337 4.350 -0.001 0.000 0.264 12 T C 1.916 176.578 174.700 -0.064 0.000 1.042 12 T CA 0.773 62.844 62.100 -0.048 0.000 1.140 12 T CB -0.110 68.747 68.868 -0.019 0.000 0.870 12 T HN 0.385 nan 8.240 nan 0.000 0.445 13 R N -0.709 119.734 120.500 -0.094 0.000 2.397 13 R HA 0.412 4.752 4.340 -0.001 0.000 0.241 13 R C 0.977 177.147 176.300 -0.217 0.000 0.914 13 R CA 0.183 56.251 56.100 -0.054 0.000 1.071 13 R CB 0.249 30.610 30.300 0.101 0.000 1.116 13 R HN 0.435 nan 8.270 nan 0.000 0.524 14 C N -1.236 117.776 119.300 -0.481 0.000 4.049 14 C HA 0.168 4.627 4.460 -0.001 0.000 0.493 14 C C 1.789 176.421 174.990 -0.598 0.000 1.535 14 C CA -0.463 58.169 59.018 -0.644 0.000 2.218 14 C CB -0.359 26.624 27.740 -1.263 0.000 3.323 14 C HN 0.296 nan 8.230 nan 0.000 0.654 15 L N 2.806 123.657 121.223 -0.621 0.000 2.046 15 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 15 L C 2.910 179.699 176.870 -0.134 0.000 1.077 15 L CA 2.342 57.013 54.840 -0.281 0.000 0.747 15 L CB -0.699 41.297 42.059 -0.104 0.000 0.896 15 L HN 0.455 nan 8.230 nan 0.000 0.432 16 Q N -1.198 118.521 119.800 -0.134 0.000 2.173 16 Q HA -0.250 4.090 4.340 -0.001 0.000 0.208 16 Q C 1.979 177.912 176.000 -0.111 0.000 0.989 16 Q CA 2.450 58.200 55.803 -0.089 0.000 0.872 16 Q CB -1.477 27.218 28.738 -0.071 0.000 0.909 16 Q HN 0.604 nan 8.270 nan 0.000 0.420 17 C N -0.107 119.087 119.300 -0.177 0.000 3.070 17 C HA 0.347 4.807 4.460 -0.001 0.000 0.280 17 C C 0.509 175.298 174.990 -0.336 0.000 1.264 17 C CA -0.543 58.308 59.018 -0.279 0.000 1.690 17 C CB -0.500 26.983 27.740 -0.428 0.000 2.049 17 C HN 0.431 nan 8.230 nan 0.000 0.636 18 H N 0.180 119.187 119.070 -0.104 0.000 2.894 18 H HA 0.383 4.939 4.556 -0.000 0.000 0.367 18 H C -0.472 174.934 175.328 0.131 0.000 1.144 18 H CA 0.106 56.143 56.048 -0.018 0.000 1.180 18 H CB 1.906 31.652 29.762 -0.027 0.000 1.758 18 H HN 0.198 nan 8.280 nan 0.000 0.541 19 T N -1.539 113.175 114.554 0.265 0.000 2.952 19 T HA 0.447 4.796 4.350 -0.001 0.000 0.286 19 T C 1.099 175.920 174.700 0.202 0.000 1.024 19 T CA -0.383 61.849 62.100 0.221 0.000 1.029 19 T CB 1.500 70.434 68.868 0.109 0.000 1.094 19 T HN 0.392 nan 8.240 nan 0.000 0.515 20 V N -2.403 117.584 119.914 0.121 0.000 3.473 20 V HA 0.284 4.404 4.120 -0.001 0.000 0.253 20 V C 0.920 177.048 176.094 0.056 0.000 1.340 20 V CA -0.054 62.282 62.300 0.059 0.000 1.103 20 V CB -0.596 31.173 31.823 -0.090 0.000 0.881 20 V HN 1.016 nan 8.190 nan 0.000 0.451 21 E N 2.616 122.805 120.200 -0.019 0.000 2.438 21 E HA -0.013 4.336 4.350 -0.001 0.000 0.261 21 E C -0.177 176.243 176.600 -0.300 0.000 1.103 21 E CA -0.274 56.038 56.400 -0.147 0.000 0.959 21 E CB 0.963 30.600 29.700 -0.104 0.000 0.958 21 E HN 0.516 nan 8.360 nan 0.000 0.447 22 K N 0.385 120.430 120.400 -0.591 0.000 2.382 22 K HA 0.220 4.539 4.320 -0.001 0.000 0.275 22 K C 1.012 177.479 176.600 -0.222 0.000 1.009 22 K CA 1.079 57.004 56.287 -0.604 0.000 0.970 22 K CB 0.167 32.301 32.500 -0.611 0.000 0.934 22 K HN 0.736 nan 8.250 nan 0.000 0.479 23 G N 2.374 111.105 108.800 -0.114 0.000 2.377 23 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.250 23 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.250 23 G C 0.603 175.453 174.900 -0.082 0.000 1.039 23 G CA 0.241 45.297 45.100 -0.073 0.000 0.625 23 G HN 1.114 nan 8.290 nan 0.000 0.526 24 G N 2.012 110.761 108.800 -0.084 0.000 2.552 24 G HA2 0.301 4.261 3.960 -0.001 0.000 0.228 24 G HA3 0.301 4.261 3.960 -0.001 0.000 0.228 24 G C -1.255 173.593 174.900 -0.087 0.000 1.150 24 G CA 0.696 45.761 45.100 -0.059 0.000 0.857 24 G HN 0.648 nan 8.290 nan 0.000 0.512 25 P HA 0.163 nan 4.420 nan 0.000 0.285 25 P C -0.150 177.091 177.300 -0.098 0.000 1.259 25 P CA -0.423 62.602 63.100 -0.126 0.000 0.794 25 P CB 0.869 32.535 31.700 -0.057 0.000 0.940 26 H N 2.243 121.330 119.070 0.028 0.000 2.757 26 H HA 0.221 4.777 4.556 -0.001 0.000 0.370 26 H C 0.905 176.235 175.328 0.003 0.000 1.172 26 H CA 0.283 56.330 56.048 -0.002 0.000 1.426 26 H CB 0.939 30.736 29.762 0.058 0.000 1.438 26 H HN 0.442 nan 8.280 nan 0.000 0.612 27 K N 0.387 120.842 120.400 0.092 0.000 3.224 27 K HA 0.207 4.526 4.320 -0.001 0.000 0.302 27 K C 1.637 178.247 176.600 0.016 0.000 0.977 27 K CA -0.487 55.815 56.287 0.024 0.000 1.343 27 K CB 0.017 32.499 32.500 -0.029 0.000 3.431 27 K HN 0.112 nan 8.250 nan 0.000 1.096 28 V N 1.519 121.386 119.914 -0.078 0.000 2.591 28 V HA -0.015 4.104 4.120 -0.001 0.000 0.249 28 V C 1.140 177.184 176.094 -0.082 0.000 1.053 28 V CA 1.452 63.722 62.300 -0.051 0.000 1.068 28 V CB -0.161 31.599 31.823 -0.106 0.000 0.689 28 V HN 0.622 nan 8.190 nan 0.000 0.462 29 G N -0.011 108.569 108.800 -0.367 0.000 2.441 29 G HA2 0.592 4.552 3.960 -0.001 0.000 0.334 29 G HA3 0.592 4.552 3.960 -0.001 0.000 0.334 29 G C -3.039 171.508 174.900 -0.587 0.000 1.161 29 G CA -1.373 43.318 45.100 -0.682 0.000 0.935 29 G HN 0.121 nan 8.290 nan 0.000 0.488 30 P HA 0.056 nan 4.420 nan 0.000 0.272 30 P C -0.114 177.237 177.300 0.085 0.000 1.230 30 P CA -0.720 62.050 63.100 -0.550 0.000 0.788 30 P CB 0.657 31.974 31.700 -0.640 0.000 0.949 31 N N 1.866 120.724 118.700 0.264 0.000 2.483 31 N HA 0.016 4.756 4.740 -0.001 0.000 0.264 31 N C 0.379 175.961 175.510 0.120 0.000 1.197 31 N CA 0.059 53.219 53.050 0.183 0.000 0.927 31 N CB 0.247 38.811 38.487 0.129 0.000 1.065 31 N HN 0.362 nan 8.380 nan 0.000 0.461 32 L N 2.408 123.670 121.223 0.065 0.000 2.611 32 L HA 0.060 4.400 4.340 -0.001 0.000 0.229 32 L C 0.415 177.265 176.870 -0.034 0.000 1.137 32 L CA -0.238 54.566 54.840 -0.060 0.000 0.901 32 L CB -0.628 41.347 42.059 -0.140 0.000 1.098 32 L HN 0.594 nan 8.230 nan 0.000 0.456 33 H N 0.404 119.451 119.070 -0.039 0.000 2.803 33 H HA 0.259 4.815 4.556 -0.001 0.000 0.330 33 H C 1.067 176.385 175.328 -0.017 0.000 1.057 33 H CA 0.583 56.612 56.048 -0.033 0.000 1.458 33 H CB 0.702 30.456 29.762 -0.012 0.000 1.470 33 H HN 0.251 nan 8.280 nan 0.000 0.560 34 G N 4.750 113.298 108.800 -0.421 0.000 2.295 34 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.287 34 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.287 34 G C 1.032 175.858 174.900 -0.123 0.000 1.055 34 G CA 0.536 45.472 45.100 -0.272 0.000 0.922 34 G HN 0.636 nan 8.290 nan 0.000 0.503 35 I N -0.141 120.307 120.570 -0.203 0.000 2.090 35 I HA 0.190 4.360 4.170 -0.001 0.000 0.236 35 I C 1.447 177.473 176.117 -0.151 0.000 1.064 35 I CA 0.059 61.199 61.300 -0.267 0.000 1.324 35 I CB -0.487 37.179 38.000 -0.556 0.000 1.044 35 I HN 0.194 nan 8.210 nan 0.000 0.399 36 F N 1.845 121.770 119.950 -0.042 0.000 2.590 36 F HA 0.364 4.891 4.527 -0.000 0.000 0.389 36 F C 1.600 177.392 175.800 -0.012 0.000 1.049 36 F CA 0.795 58.788 58.000 -0.012 0.000 1.199 36 F CB -0.379 38.584 39.000 -0.062 0.000 1.058 36 F HN 0.387 nan 8.300 nan 0.000 0.556 37 G N 2.399 111.319 108.800 0.200 0.000 2.232 37 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.226 37 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.226 37 G C 0.488 175.424 174.900 0.059 0.000 0.996 37 G CA -0.122 45.032 45.100 0.091 0.000 0.626 37 G HN 0.670 nan 8.290 nan 0.000 0.509 38 R N 0.093 120.640 120.500 0.080 0.000 2.596 38 R HA 0.632 4.971 4.340 -0.001 0.000 0.267 38 R C -0.241 176.066 176.300 0.012 0.000 1.026 38 R CA -0.662 55.493 56.100 0.091 0.000 1.087 38 R CB 0.470 30.835 30.300 0.108 0.000 1.132 38 R HN 0.354 nan 8.270 nan 0.000 0.531 39 H N -0.373 118.690 119.070 -0.012 0.000 2.511 39 H HA 0.107 4.662 4.556 -0.001 0.000 0.346 39 H C -0.231 175.046 175.328 -0.085 0.000 1.128 39 H CA 0.248 56.225 56.048 -0.119 0.000 1.342 39 H CB 1.319 31.009 29.762 -0.121 0.000 1.470 39 H HN 0.566 nan 8.280 nan 0.000 0.546 40 S N 1.923 117.526 115.700 -0.161 0.000 2.515 40 S HA 0.303 4.772 4.470 -0.001 0.000 0.285 40 S C 1.264 175.796 174.600 -0.113 0.000 1.265 40 S CA 0.118 58.355 58.200 0.063 0.000 1.079 40 S CB -0.017 63.102 63.200 -0.135 0.000 0.877 40 S HN 1.100 nan 8.310 nan 0.000 0.493 41 G N 2.822 111.412 108.800 -0.350 0.000 2.154 41 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.186 41 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.186 41 G C 0.623 175.022 174.900 -0.836 0.000 1.000 41 G CA 0.116 44.565 45.100 -1.085 0.000 0.664 41 G HN 0.607 nan 8.290 nan 0.000 0.513 42 Q N -0.048 119.559 119.800 -0.323 0.000 2.376 42 Q HA 0.455 4.795 4.340 -0.001 0.000 0.206 42 Q C 1.737 177.818 176.000 0.135 0.000 0.921 42 Q CA 0.808 56.581 55.803 -0.049 0.000 0.911 42 Q CB 0.016 28.770 28.738 0.026 0.000 1.032 42 Q HN 1.217 nan 8.270 nan 0.000 0.510 43 A N 2.861 125.848 122.820 0.278 0.000 2.613 43 A HA -0.031 4.289 4.320 -0.001 0.000 0.230 43 A C 0.398 178.196 177.584 0.357 0.000 1.051 43 A CA 0.285 52.530 52.037 0.346 0.000 0.754 43 A CB -0.163 19.054 19.000 0.362 0.000 0.979 43 A HN 0.335 nan 8.150 nan 0.000 0.510 44 E N 1.375 121.763 120.200 0.314 0.000 2.277 44 E HA 0.494 4.844 4.350 -0.001 0.000 0.274 44 E C 0.646 177.476 176.600 0.384 0.000 1.022 44 E CA -0.402 56.164 56.400 0.277 0.000 0.853 44 E CB 0.797 30.612 29.700 0.193 0.000 1.086 44 E HN 1.864 nan 8.360 nan 0.000 0.397 45 G N 1.990 110.955 108.800 0.276 0.000 2.366 45 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.299 45 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.299 45 G C -0.973 174.114 174.900 0.311 0.000 1.020 45 G CA 0.934 46.192 45.100 0.263 0.000 1.026 45 G HN 0.569 nan 8.290 nan 0.000 0.512 46 Y N 0.088 120.337 120.300 -0.086 0.000 2.421 46 Y HA 0.636 5.187 4.550 0.001 0.000 0.339 46 Y C -0.162 175.587 175.900 -0.253 0.000 0.996 46 Y CA -1.004 56.813 58.100 -0.471 0.000 1.046 46 Y CB 2.062 39.837 38.460 -1.142 0.000 1.226 46 Y HN 0.359 nan 8.280 nan 0.000 0.445 47 S N 5.973 120.987 115.700 -1.143 0.000 2.422 47 S HA 0.495 4.965 4.470 -0.001 0.000 0.298 47 S C -1.511 172.646 174.600 -0.737 0.000 1.118 47 S CA -0.213 57.604 58.200 -0.638 0.000 1.083 47 S CB -0.220 62.733 63.200 -0.411 0.000 0.971 47 S HN 0.536 nan 8.310 nan 0.000 0.478 48 Y N 2.636 122.834 120.300 -0.170 0.000 2.361 48 Y HA 0.321 4.870 4.550 -0.001 0.000 0.332 48 Y C 1.370 177.279 175.900 0.015 0.000 1.101 48 Y CA -0.740 57.386 58.100 0.044 0.000 1.137 48 Y CB 1.132 39.678 38.460 0.142 0.000 1.207 48 Y HN 0.689 nan 8.280 nan 0.000 0.463 49 T N -1.257 113.422 114.554 0.208 0.000 2.937 49 T HA -0.046 4.304 4.350 -0.001 0.000 0.316 49 T C 0.739 175.517 174.700 0.130 0.000 1.079 49 T CA -0.557 61.621 62.100 0.129 0.000 1.131 49 T CB 0.623 69.568 68.868 0.129 0.000 1.000 49 T HN 0.604 nan 8.240 nan 0.000 0.549 50 D N 1.995 122.442 120.400 0.079 0.000 2.228 50 D HA -0.150 4.490 4.640 -0.001 0.000 0.203 50 D C 2.227 178.557 176.300 0.050 0.000 0.988 50 D CA 1.574 55.606 54.000 0.054 0.000 0.864 50 D CB -0.580 40.238 40.800 0.030 0.000 0.928 50 D HN 0.797 nan 8.370 nan 0.000 0.469 51 A N 1.033 123.893 122.820 0.066 0.000 1.933 51 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 51 A C 2.078 179.703 177.584 0.069 0.000 1.175 51 A CA 1.253 53.325 52.037 0.058 0.000 0.628 51 A CB -0.449 18.595 19.000 0.073 0.000 0.814 51 A HN 0.137 nan 8.150 nan 0.000 0.444 52 N N -0.015 118.761 118.700 0.126 0.000 2.270 52 N HA -0.027 4.713 4.740 -0.001 0.000 0.181 52 N C 1.602 177.121 175.510 0.014 0.000 1.016 52 N CA 1.160 54.296 53.050 0.143 0.000 0.870 52 N CB -0.137 38.540 38.487 0.318 0.000 0.979 52 N HN 0.565 nan 8.380 nan 0.000 0.431 53 I N 0.794 121.360 120.570 -0.006 0.000 2.277 53 I HA -0.131 4.039 4.170 -0.001 0.000 0.243 53 I C 1.785 177.865 176.117 -0.061 0.000 1.094 53 I CA 0.778 62.033 61.300 -0.075 0.000 1.393 53 I CB -0.128 37.842 38.000 -0.049 0.000 1.078 53 I HN -0.088 nan 8.210 nan 0.000 0.417 54 K N 0.893 121.272 120.400 -0.036 0.000 2.574 54 K HA -0.100 4.220 4.320 -0.001 0.000 0.193 54 K C 1.844 178.406 176.600 -0.064 0.000 1.035 54 K CA 0.410 56.670 56.287 -0.044 0.000 0.982 54 K CB 0.062 32.545 32.500 -0.028 0.000 0.795 54 K HN 0.176 nan 8.250 nan 0.000 0.491 55 K N 1.124 121.474 120.400 -0.083 0.000 2.323 55 K HA -0.024 4.295 4.320 -0.001 0.000 0.197 55 K C 0.109 176.619 176.600 -0.151 0.000 1.043 55 K CA 0.032 56.239 56.287 -0.133 0.000 0.997 55 K CB 0.074 32.473 32.500 -0.168 0.000 0.807 55 K HN 0.165 nan 8.250 nan 0.000 0.497 56 N N 1.779 120.405 118.700 -0.123 0.000 2.726 56 N HA -0.188 4.551 4.740 -0.001 0.000 0.307 56 N C -0.778 174.671 175.510 -0.101 0.000 1.207 56 N CA 0.816 53.827 53.050 -0.065 0.000 0.728 56 N CB -0.226 38.247 38.487 -0.024 0.000 1.017 56 N HN 0.055 nan 8.380 nan 0.000 0.559 57 V N 1.429 121.142 119.914 -0.335 0.000 2.823 57 V HA 0.687 4.806 4.120 -0.001 0.000 0.312 57 V C 0.032 175.652 176.094 -0.790 0.000 1.072 57 V CA -1.233 60.768 62.300 -0.498 0.000 0.937 57 V CB 2.048 33.529 31.823 -0.569 0.000 1.013 57 V HN 0.354 nan 8.190 nan 0.000 0.430 58 L N 3.323 124.127 121.223 -0.699 0.000 2.350 58 L HA 0.556 4.896 4.340 -0.001 0.000 0.275 58 L C -0.654 175.961 176.870 -0.425 0.000 1.099 58 L CA -0.040 54.374 54.840 -0.709 0.000 0.808 58 L CB 0.914 42.651 42.059 -0.538 0.000 1.149 58 L HN 0.839 nan 8.230 nan 0.000 0.442 59 W N 4.573 125.773 121.300 -0.168 0.000 2.416 59 W HA 0.290 4.949 4.660 -0.002 0.000 0.318 59 W C -0.536 176.044 176.519 0.101 0.000 1.150 59 W CA -0.615 56.688 57.345 -0.070 0.000 1.392 59 W CB 0.536 29.889 29.460 -0.178 0.000 1.311 59 W HN 0.559 nan 8.180 nan 0.000 0.436 60 D N 0.413 121.001 120.400 0.313 0.000 2.481 60 D HA 0.113 4.753 4.640 -0.001 0.000 0.244 60 D C 1.112 177.505 176.300 0.156 0.000 1.057 60 D CA -0.747 53.365 54.000 0.187 0.000 0.848 60 D CB 1.033 41.856 40.800 0.039 0.000 1.388 60 D HN 0.550 nan 8.370 nan 0.000 0.475 61 E N 1.860 121.991 120.200 -0.115 0.000 2.324 61 E HA -0.391 3.959 4.350 -0.001 0.000 0.205 61 E C 0.474 176.900 176.600 -0.290 0.000 1.031 61 E CA 1.205 57.368 56.400 -0.395 0.000 0.836 61 E CB -0.377 28.774 29.700 -0.915 0.000 0.742 61 E HN 0.462 nan 8.360 nan 0.000 0.491 62 N N 1.596 120.239 118.700 -0.096 0.000 2.258 62 N HA -0.088 4.652 4.740 -0.001 0.000 0.183 62 N C 1.644 177.172 175.510 0.030 0.000 1.029 62 N CA 1.461 54.508 53.050 -0.006 0.000 0.857 62 N CB -0.372 38.136 38.487 0.034 0.000 1.008 62 N HN 0.364 nan 8.380 nan 0.000 0.433 63 N N 1.367 120.104 118.700 0.061 0.000 2.309 63 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 63 N C 1.648 177.223 175.510 0.108 0.000 1.018 63 N CA 0.726 53.800 53.050 0.040 0.000 0.876 63 N CB -0.593 37.920 38.487 0.043 0.000 0.972 63 N HN 0.171 nan 8.380 nan 0.000 0.434 64 M N 0.418 120.184 119.600 0.278 0.000 2.159 64 M HA 0.019 4.499 4.480 -0.001 0.000 0.263 64 M C 2.102 178.486 176.300 0.139 0.000 1.063 64 M CA 1.371 56.845 55.300 0.290 0.000 1.110 64 M CB -0.492 32.257 32.600 0.249 0.000 1.374 64 M HN 0.213 nan 8.290 nan 0.000 0.411 65 S N -0.648 115.086 115.700 0.058 0.000 2.428 65 S HA -0.094 4.376 4.470 -0.001 0.000 0.230 65 S C 1.768 176.380 174.600 0.019 0.000 1.014 65 S CA 1.427 59.651 58.200 0.040 0.000 0.957 65 S CB -0.315 62.913 63.200 0.047 0.000 0.784 65 S HN 0.691 nan 8.310 nan 0.000 0.499 66 E N -0.707 119.467 120.200 -0.043 0.000 2.152 66 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 66 E C 1.633 178.144 176.600 -0.147 0.000 0.983 66 E CA 1.058 57.395 56.400 -0.105 0.000 0.818 66 E CB -0.230 29.340 29.700 -0.217 0.000 0.758 66 E HN 0.720 nan 8.360 nan 0.000 0.467 67 Y N 1.309 121.384 120.300 -0.376 0.000 2.070 67 Y HA -0.195 4.354 4.550 -0.001 0.000 0.279 67 Y C 1.797 177.710 175.900 0.022 0.000 1.134 67 Y CA 1.506 59.489 58.100 -0.194 0.000 1.113 67 Y CB -0.390 38.042 38.460 -0.047 0.000 0.981 67 Y HN -0.056 nan 8.280 nan 0.000 0.487 68 L N -0.323 120.808 121.223 -0.153 0.000 2.189 68 L HA -0.269 4.070 4.340 -0.001 0.000 0.214 68 L C 2.114 179.012 176.870 0.047 0.000 1.097 68 L CA 1.882 56.668 54.840 -0.091 0.000 0.764 68 L CB -1.212 40.849 42.059 0.003 0.000 0.900 68 L HN 0.343 nan 8.230 nan 0.000 0.436 69 T N -0.893 113.670 114.554 0.015 0.000 2.821 69 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 69 T C 1.096 175.800 174.700 0.007 0.000 1.046 69 T CA 1.086 63.203 62.100 0.028 0.000 1.139 69 T CB -0.100 68.785 68.868 0.028 0.000 0.871 69 T HN 0.185 nan 8.240 nan 0.000 0.454 70 N N -0.094 118.603 118.700 -0.006 0.000 3.153 70 N HA 0.158 4.897 4.740 -0.001 0.000 0.208 70 N C -2.847 172.672 175.510 0.016 0.000 1.462 70 N CA -1.043 52.009 53.050 0.005 0.000 0.754 70 N CB 1.343 39.853 38.487 0.038 0.000 1.558 70 N HN -0.110 nan 8.380 nan 0.000 0.605 71 P HA -0.101 nan 4.420 nan 0.000 0.218 71 P C 0.815 178.199 177.300 0.141 0.000 1.146 71 P CA 1.358 64.388 63.100 -0.116 0.000 0.813 71 P CB 0.501 32.075 31.700 -0.209 0.000 0.778 72 K N -1.254 119.215 120.400 0.115 0.000 2.356 72 K HA 0.020 4.339 4.320 -0.001 0.000 0.195 72 K C 1.977 178.653 176.600 0.128 0.000 1.037 72 K CA 0.502 56.863 56.287 0.124 0.000 1.014 72 K CB 0.055 32.604 32.500 0.081 0.000 0.815 72 K HN -0.031 nan 8.250 nan 0.000 0.507 73 K N -0.152 120.333 120.400 0.141 0.000 2.076 73 K HA -0.091 4.229 4.320 -0.001 0.000 0.204 73 K C 1.827 178.547 176.600 0.201 0.000 1.051 73 K CA 0.935 57.307 56.287 0.142 0.000 0.949 73 K CB -0.088 32.488 32.500 0.127 0.000 0.726 73 K HN 0.012 nan 8.250 nan 0.000 0.443 74 Y N 0.702 121.088 120.300 0.144 0.000 2.089 74 Y HA 0.012 4.561 4.550 -0.000 0.000 0.282 74 Y C 0.407 176.431 175.900 0.207 0.000 1.139 74 Y CA 1.396 59.623 58.100 0.213 0.000 1.123 74 Y CB 0.350 39.035 38.460 0.374 0.000 0.980 74 Y HN -0.095 nan 8.280 nan 0.000 0.493 75 I N 2.407 123.103 120.570 0.211 0.000 2.697 75 I HA 0.252 4.422 4.170 -0.001 0.000 0.279 75 I C -2.549 173.648 176.117 0.133 0.000 1.171 75 I CA -2.131 59.238 61.300 0.115 0.000 1.135 75 I CB 0.814 38.961 38.000 0.245 0.000 1.445 75 I HN -0.047 nan 8.210 nan 0.000 0.541 76 P HA 0.014 nan 4.420 nan 0.000 0.266 76 P C 1.141 178.486 177.300 0.075 0.000 1.193 76 P CA 0.971 64.114 63.100 0.073 0.000 0.770 76 P CB 0.721 32.448 31.700 0.045 0.000 0.836 77 G N 0.580 109.426 108.800 0.076 0.000 2.234 77 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 77 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 77 G C 0.585 175.546 174.900 0.102 0.000 0.987 77 G CA 0.476 45.620 45.100 0.073 0.000 0.625 77 G HN 0.844 nan 8.290 nan 0.000 0.532 78 T N 0.795 115.432 114.554 0.139 0.000 2.908 78 T HA 0.354 4.703 4.350 -0.001 0.000 0.325 78 T C 1.626 176.417 174.700 0.151 0.000 1.092 78 T CA 1.319 63.530 62.100 0.185 0.000 1.125 78 T CB 0.346 69.377 68.868 0.271 0.000 1.016 78 T HN 0.695 nan 8.240 nan 0.000 0.550 79 K N 3.946 124.438 120.400 0.153 0.000 2.399 79 K HA 0.208 4.528 4.320 -0.001 0.000 0.204 79 K C 0.791 177.460 176.600 0.115 0.000 1.023 79 K CA -0.346 56.008 56.287 0.112 0.000 1.127 79 K CB -0.017 32.535 32.500 0.087 0.000 0.856 79 K HN 0.674 nan 8.250 nan 0.000 0.514 80 M N 1.446 121.139 119.600 0.155 0.000 2.184 80 M HA 0.249 4.729 4.480 -0.001 0.000 0.351 80 M C -0.572 175.808 176.300 0.134 0.000 1.395 80 M CA -0.044 55.342 55.300 0.144 0.000 1.117 80 M CB 1.117 33.831 32.600 0.191 0.000 1.708 80 M HN 0.144 nan 8.290 nan 0.000 0.468 81 A N 6.314 129.199 122.820 0.107 0.000 2.923 81 A HA 0.512 4.832 4.320 -0.001 0.000 0.306 81 A C -1.250 176.429 177.584 0.157 0.000 1.542 81 A CA -0.432 51.662 52.037 0.095 0.000 1.225 81 A CB -0.565 18.465 19.000 0.052 0.000 1.147 81 A HN 0.851 nan 8.150 nan 0.000 0.542 82 F N 1.034 120.965 119.950 -0.032 0.000 2.569 82 F HA 0.580 5.106 4.527 -0.001 0.000 0.312 82 F C 0.918 176.685 175.800 -0.055 0.000 1.109 82 F CA -0.248 57.721 58.000 -0.052 0.000 0.919 82 F CB 1.818 40.778 39.000 -0.067 0.000 1.211 82 F HN 0.306 nan 8.300 nan 0.000 0.446 83 G N 2.098 110.431 108.800 -0.777 0.000 2.453 83 G HA2 0.409 4.368 3.960 -0.001 0.000 0.215 83 G HA3 0.409 4.368 3.960 -0.001 0.000 0.215 83 G C 0.502 175.071 174.900 -0.552 0.000 1.147 83 G CA 0.417 45.210 45.100 -0.511 0.000 0.802 83 G HN 1.587 nan 8.290 nan 0.000 0.535 84 G N -1.223 106.938 108.800 -1.064 0.000 2.484 84 G HA2 0.131 4.091 3.960 -0.001 0.000 0.685 84 G HA3 0.131 4.091 3.960 -0.001 0.000 0.685 84 G C -0.937 173.851 174.900 -0.188 0.000 1.294 84 G CA -0.800 44.097 45.100 -0.338 0.000 0.879 84 G HN 0.633 nan 8.290 nan 0.000 0.646 85 L N 1.254 122.546 121.223 0.115 0.000 2.264 85 L HA 0.467 4.807 4.340 -0.001 0.000 0.287 85 L C 1.186 178.083 176.870 0.045 0.000 1.039 85 L CA -1.019 53.876 54.840 0.093 0.000 0.829 85 L CB 1.349 43.510 42.059 0.170 0.000 1.211 85 L HN 0.375 nan 8.230 nan 0.000 0.427 86 K N 1.583 121.987 120.400 0.008 0.000 2.525 86 K HA 0.093 4.413 4.320 -0.001 0.000 0.192 86 K C -0.029 176.584 176.600 0.022 0.000 1.029 86 K CA 0.508 56.799 56.287 0.007 0.000 1.029 86 K CB -0.165 32.326 32.500 -0.015 0.000 0.814 86 K HN 0.461 nan 8.250 nan 0.000 0.503 87 K N 0.866 121.286 120.400 0.035 0.000 2.450 87 K HA 0.156 4.475 4.320 -0.001 0.000 0.257 87 K C 0.590 177.224 176.600 0.057 0.000 0.953 87 K CA -0.271 56.040 56.287 0.039 0.000 0.844 87 K CB 1.956 34.475 32.500 0.032 0.000 1.103 87 K HN -0.099 nan 8.250 nan 0.000 0.429 88 E N 2.314 122.548 120.200 0.055 0.000 2.086 88 E HA -0.305 4.045 4.350 -0.001 0.000 0.200 88 E C 0.848 177.494 176.600 0.077 0.000 1.012 88 E CA 1.973 58.415 56.400 0.070 0.000 0.812 88 E CB 0.284 30.017 29.700 0.056 0.000 0.743 88 E HN 0.348 nan 8.360 nan 0.000 0.453 89 K N 0.813 121.247 120.400 0.057 0.000 2.001 89 K HA -0.182 4.138 4.320 -0.001 0.000 0.214 89 K C 1.814 178.461 176.600 0.079 0.000 1.050 89 K CA 1.942 58.263 56.287 0.056 0.000 0.934 89 K CB -0.298 32.226 32.500 0.041 0.000 0.718 89 K HN 0.164 nan 8.250 nan 0.000 0.443 90 D N 0.244 120.688 120.400 0.073 0.000 2.160 90 D HA -0.229 4.410 4.640 -0.001 0.000 0.189 90 D C 1.961 178.326 176.300 0.109 0.000 1.003 90 D CA 1.399 55.449 54.000 0.083 0.000 0.846 90 D CB -0.257 40.587 40.800 0.074 0.000 0.949 90 D HN 0.224 nan 8.370 nan 0.000 0.446 91 R N 0.416 120.985 120.500 0.115 0.000 2.091 91 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 91 R C 2.023 178.442 176.300 0.198 0.000 1.136 91 R CA 0.900 57.083 56.100 0.139 0.000 0.959 91 R CB -0.412 29.966 30.300 0.129 0.000 0.856 91 R HN 0.233 nan 8.270 nan 0.000 0.437 92 N N 0.988 119.815 118.700 0.211 0.000 2.051 92 N HA -0.134 4.606 4.740 -0.001 0.000 0.192 92 N C 1.385 177.040 175.510 0.241 0.000 1.049 92 N CA 1.356 54.575 53.050 0.283 0.000 0.845 92 N CB -0.616 37.955 38.487 0.140 0.000 1.031 92 N HN 0.178 nan 8.380 nan 0.000 0.425 93 D N 0.633 121.128 120.400 0.158 0.000 2.149 93 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 93 D C 2.033 178.439 176.300 0.177 0.000 1.001 93 D CA 0.838 54.923 54.000 0.141 0.000 0.849 93 D CB -0.248 40.612 40.800 0.100 0.000 0.939 93 D HN 0.146 nan 8.370 nan 0.000 0.449 94 L N 0.952 122.277 121.223 0.170 0.000 2.007 94 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 94 L C 2.273 179.284 176.870 0.234 0.000 1.073 94 L CA 1.117 56.069 54.840 0.187 0.000 0.744 94 L CB -0.469 41.675 42.059 0.142 0.000 0.898 94 L HN -0.086 nan 8.230 nan 0.000 0.435 95 I N -0.258 120.432 120.570 0.200 0.000 2.087 95 I HA -0.374 3.796 4.170 -0.001 0.000 0.240 95 I C 2.412 178.637 176.117 0.180 0.000 1.054 95 I CA 2.130 63.535 61.300 0.176 0.000 1.311 95 I CB -1.973 36.028 38.000 0.002 0.000 1.024 95 I HN 0.320 nan 8.210 nan 0.000 0.402 96 T N 0.433 115.121 114.554 0.224 0.000 2.680 96 T HA -0.293 4.056 4.350 -0.001 0.000 0.268 96 T C 1.803 176.572 174.700 0.115 0.000 1.033 96 T CA 2.162 64.368 62.100 0.177 0.000 1.152 96 T CB -0.691 68.286 68.868 0.182 0.000 0.859 96 T HN 0.435 nan 8.240 nan 0.000 0.452 97 Y N 1.162 121.497 120.300 0.059 0.000 2.145 97 Y HA -0.038 4.512 4.550 -0.001 0.000 0.286 97 Y C 2.157 178.045 175.900 -0.019 0.000 1.145 97 Y CA 1.038 59.144 58.100 0.011 0.000 1.148 97 Y CB -0.425 38.038 38.460 0.006 0.000 0.981 97 Y HN 0.102 nan 8.280 nan 0.000 0.507 98 L N 0.090 121.432 121.223 0.199 0.000 2.017 98 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 98 L C 2.498 179.453 176.870 0.142 0.000 1.073 98 L CA 1.595 56.517 54.840 0.137 0.000 0.745 98 L CB -0.690 41.516 42.059 0.245 0.000 0.894 98 L HN 0.225 nan 8.230 nan 0.000 0.432 99 K N 0.449 120.966 120.400 0.196 0.000 2.030 99 K HA -0.251 4.068 4.320 -0.001 0.000 0.222 99 K C 1.954 178.542 176.600 -0.021 0.000 1.056 99 K CA 1.613 57.904 56.287 0.008 0.000 0.957 99 K CB -0.439 31.968 32.500 -0.155 0.000 0.727 99 K HN 0.240 nan 8.250 nan 0.000 0.452 100 K N -0.108 120.226 120.400 -0.110 0.000 2.097 100 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 100 K C 2.087 178.549 176.600 -0.229 0.000 1.049 100 K CA 1.278 57.462 56.287 -0.172 0.000 0.933 100 K CB -0.201 32.164 32.500 -0.225 0.000 0.717 100 K HN 0.235 nan 8.250 nan 0.000 0.442 101 A N 0.218 122.819 122.820 -0.364 0.000 2.021 101 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 101 A C 1.917 179.444 177.584 -0.095 0.000 1.163 101 A CA 0.737 52.569 52.037 -0.343 0.000 0.676 101 A CB -0.195 18.417 19.000 -0.648 0.000 0.818 101 A HN 0.344 nan 8.150 nan 0.000 0.453 102 C N 1.071 120.326 119.300 -0.075 0.000 2.589 102 C HA 0.266 4.726 4.460 -0.001 0.000 0.307 102 C C 0.921 175.725 174.990 -0.309 0.000 1.328 102 C CA -1.037 57.922 59.018 -0.099 0.000 1.742 102 C CB -1.964 25.697 27.740 -0.133 0.000 2.037 102 C HN 0.534 nan 8.230 nan 0.000 0.592 103 E N 0.000 120.112 120.200 -0.146 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 103 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 103 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440