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 3f6w_1_C DATA FIRST_RESID -1 DATA SEQUENCE NATKTIHNAR YQALLDLLLE ARSAAGITQK ELAARLGRPQ SFVSKTENAE DATA SEQUENCE RRLDVIEFXD FCRGIGTDPY ALLSKLEAXT PS 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.507 175.510 -0.005 0.000 1.280 -1 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 -1 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 0 A N 0.147 122.966 122.820 -0.001 0.000 1.933 0 A HA -0.049 4.271 4.320 0.000 0.000 0.218 0 A C 2.059 179.650 177.584 0.011 0.000 1.175 0 A CA 2.625 54.665 52.037 0.005 0.000 0.628 0 A CB -1.436 17.566 19.000 0.003 0.000 0.814 0 A HN 0.505 nan 8.150 nan 0.000 0.444 1 T N -1.348 113.211 114.554 0.008 0.000 2.897 1 T HA -0.171 4.179 4.350 0.000 0.000 0.271 1 T C 1.883 176.603 174.700 0.034 0.000 1.084 1 T CA 2.095 64.205 62.100 0.016 0.000 1.123 1 T CB -0.262 68.609 68.868 0.004 0.000 0.865 1 T HN 0.565 nan 8.240 nan 0.000 0.496 2 K N -0.588 119.823 120.400 0.019 0.000 2.128 2 K HA 0.028 4.348 4.320 0.000 0.000 0.202 2 K C 2.505 179.148 176.600 0.072 0.000 1.050 2 K CA 1.151 57.454 56.287 0.026 0.000 0.966 2 K CB -0.363 32.118 32.500 -0.031 0.000 0.759 2 K HN 0.265 nan 8.250 nan 0.000 0.454 3 T N 0.875 115.454 114.554 0.041 0.000 2.803 3 T HA -0.117 4.233 4.350 0.000 0.000 0.269 3 T C 1.738 176.466 174.700 0.047 0.000 1.052 3 T CA 1.310 63.434 62.100 0.039 0.000 1.136 3 T CB -0.177 68.703 68.868 0.020 0.000 0.864 3 T HN 0.171 nan 8.240 nan 0.000 0.467 4 I N 0.467 121.066 120.570 0.048 0.000 2.286 4 I HA -0.115 4.055 4.170 0.000 0.000 0.245 4 I C 2.577 178.724 176.117 0.049 0.000 1.104 4 I CA 1.455 62.777 61.300 0.037 0.000 1.397 4 I CB -0.627 37.391 38.000 0.030 0.000 1.072 4 I HN 0.421 nan 8.210 nan 0.000 0.417 5 H N 2.088 121.156 119.070 -0.004 0.000 2.319 5 H HA -0.213 4.343 4.556 -0.001 0.000 0.297 5 H C 1.790 177.132 175.328 0.024 0.000 1.097 5 H CA 2.282 58.330 56.048 0.000 0.000 1.285 5 H CB -0.106 29.644 29.762 -0.020 0.000 1.368 5 H HN 0.291 nan 8.280 nan 0.000 0.495 6 N N 0.647 119.423 118.700 0.126 0.000 2.166 6 N HA -0.077 4.663 4.740 0.000 0.000 0.186 6 N C 2.068 177.591 175.510 0.022 0.000 1.019 6 N CA 1.366 54.470 53.050 0.090 0.000 0.856 6 N CB -0.554 37.996 38.487 0.105 0.000 0.993 6 N HN 0.478 nan 8.380 nan 0.000 0.426 7 A N 0.974 123.794 122.820 0.000 0.000 1.929 7 A HA -0.020 4.300 4.320 0.000 0.000 0.216 7 A C 2.169 179.723 177.584 -0.050 0.000 1.176 7 A CA 0.885 52.914 52.037 -0.014 0.000 0.628 7 A CB -0.273 18.722 19.000 -0.010 0.000 0.816 7 A HN 0.182 nan 8.150 nan 0.000 0.444 8 R N -2.205 118.244 120.500 -0.085 0.000 2.120 8 R HA -0.125 4.215 4.340 0.000 0.000 0.234 8 R C 2.055 178.262 176.300 -0.155 0.000 1.123 8 R CA 1.614 57.642 56.100 -0.119 0.000 0.975 8 R CB -0.422 29.796 30.300 -0.136 0.000 0.866 8 R HN 0.704 nan 8.270 nan 0.000 0.446 9 Y N 1.241 121.358 120.300 -0.304 0.000 2.220 9 Y HA -0.204 4.345 4.550 -0.001 0.000 0.291 9 Y C 2.484 178.284 175.900 -0.166 0.000 1.129 9 Y CA 1.513 59.442 58.100 -0.284 0.000 1.161 9 Y CB 0.009 38.263 38.460 -0.343 0.000 0.997 9 Y HN -0.061 nan 8.280 nan 0.000 0.522 10 Q N 0.653 120.425 119.800 -0.047 0.000 2.170 10 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 10 Q C 2.207 178.125 176.000 -0.137 0.000 0.976 10 Q CA 1.813 57.570 55.803 -0.076 0.000 0.858 10 Q CB -0.570 28.165 28.738 -0.005 0.000 0.907 10 Q HN 0.535 nan 8.270 nan 0.000 0.433 11 A N -0.083 122.660 122.820 -0.128 0.000 1.898 11 A HA -0.122 4.198 4.320 0.000 0.000 0.216 11 A C 2.009 179.507 177.584 -0.144 0.000 1.181 11 A CA 1.313 53.284 52.037 -0.110 0.000 0.620 11 A CB -0.804 18.144 19.000 -0.086 0.000 0.819 11 A HN 0.464 nan 8.150 nan 0.000 0.442 12 L N -0.074 121.011 121.223 -0.230 0.000 2.012 12 L HA -0.161 4.179 4.340 0.000 0.000 0.210 12 L C 2.349 179.081 176.870 -0.232 0.000 1.073 12 L CA 1.750 56.437 54.840 -0.255 0.000 0.748 12 L CB -0.360 41.438 42.059 -0.434 0.000 0.891 12 L HN 0.420 nan 8.230 nan 0.000 0.431 13 L N -0.790 120.228 121.223 -0.343 0.000 2.079 13 L HA -0.230 4.110 4.340 0.000 0.000 0.210 13 L C 2.205 179.006 176.870 -0.115 0.000 1.081 13 L CA 1.344 56.035 54.840 -0.250 0.000 0.752 13 L CB -0.899 41.002 42.059 -0.263 0.000 0.896 13 L HN 0.355 nan 8.230 nan 0.000 0.433 14 D N 0.101 120.442 120.400 -0.097 0.000 2.144 14 D HA -0.132 4.508 4.640 0.000 0.000 0.200 14 D C 2.406 178.690 176.300 -0.027 0.000 0.978 14 D CA 1.041 55.011 54.000 -0.049 0.000 0.833 14 D CB -0.071 40.702 40.800 -0.044 0.000 0.961 14 D HN 0.293 nan 8.370 nan 0.000 0.470 15 L N 0.281 121.485 121.223 -0.031 0.000 2.093 15 L HA -0.120 4.220 4.340 0.000 0.000 0.208 15 L C 2.528 179.413 176.870 0.025 0.000 1.085 15 L CA 0.591 55.431 54.840 -0.001 0.000 0.755 15 L CB -0.247 41.814 42.059 0.004 0.000 0.904 15 L HN 0.022 nan 8.230 nan 0.000 0.435 16 L N -0.966 120.276 121.223 0.031 0.000 2.056 16 L HA -0.217 4.123 4.340 0.000 0.000 0.207 16 L C 2.491 179.417 176.870 0.093 0.000 1.078 16 L CA 0.605 55.498 54.840 0.088 0.000 0.749 16 L CB -0.386 41.734 42.059 0.102 0.000 0.901 16 L HN 0.236 nan 8.230 nan 0.000 0.433 17 L N 0.148 121.404 121.223 0.055 0.000 2.083 17 L HA -0.226 4.114 4.340 0.000 0.000 0.209 17 L C 2.406 179.297 176.870 0.035 0.000 1.083 17 L CA 1.795 56.666 54.840 0.051 0.000 0.752 17 L CB -0.518 41.556 42.059 0.024 0.000 0.899 17 L HN 0.261 nan 8.230 nan 0.000 0.433 18 E N -0.831 119.383 120.200 0.024 0.000 2.072 18 E HA -0.207 4.143 4.350 0.000 0.000 0.191 18 E C 2.102 178.713 176.600 0.018 0.000 0.985 18 E CA 1.038 57.447 56.400 0.016 0.000 0.801 18 E CB -0.137 29.570 29.700 0.011 0.000 0.750 18 E HN 0.616 nan 8.360 nan 0.000 0.452 19 A N 1.210 124.046 122.820 0.026 0.000 1.930 19 A HA -0.180 4.140 4.320 0.000 0.000 0.217 19 A C 2.136 179.726 177.584 0.010 0.000 1.175 19 A CA 1.491 53.540 52.037 0.019 0.000 0.627 19 A CB -0.478 18.538 19.000 0.026 0.000 0.815 19 A HN 0.201 nan 8.150 nan 0.000 0.443 20 R N -0.625 119.887 120.500 0.021 0.000 2.073 20 R HA -0.096 4.244 4.340 0.000 0.000 0.234 20 R C 2.383 178.683 176.300 -0.001 0.000 1.134 20 R CA 1.741 57.843 56.100 0.003 0.000 0.952 20 R CB -0.447 29.865 30.300 0.019 0.000 0.850 20 R HN 0.418 nan 8.270 nan 0.000 0.433 21 S N -0.543 115.162 115.700 0.008 0.000 2.442 21 S HA -0.056 4.414 4.470 0.000 0.000 0.236 21 S C 1.713 176.313 174.600 0.001 0.000 1.007 21 S CA 0.989 59.191 58.200 0.004 0.000 0.965 21 S CB -0.120 63.085 63.200 0.008 0.000 0.773 21 S HN 0.552 nan 8.310 nan 0.000 0.504 22 A N 0.583 123.404 122.820 0.001 0.000 1.968 22 A HA 0.368 4.688 4.320 0.000 0.000 0.217 22 A C 2.251 179.831 177.584 -0.006 0.000 1.169 22 A CA 1.330 53.367 52.037 -0.001 0.000 0.638 22 A CB -0.810 18.191 19.000 0.001 0.000 0.812 22 A HN 0.605 nan 8.150 nan 0.000 0.446 23 A N -1.503 121.310 122.820 -0.011 0.000 2.067 23 A HA 0.383 4.703 4.320 0.000 0.000 0.217 23 A C 1.865 179.439 177.584 -0.017 0.000 1.156 23 A CA 1.304 53.331 52.037 -0.018 0.000 0.683 23 A CB -0.889 18.093 19.000 -0.030 0.000 0.808 23 A HN 1.857 nan 8.150 nan 0.000 0.455 24 G N -0.228 108.564 108.800 -0.013 0.000 2.198 24 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 24 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 24 G C 0.131 175.022 174.900 -0.014 0.000 1.042 24 G CA 0.442 45.535 45.100 -0.011 0.000 0.791 24 G HN 1.408 nan 8.290 nan 0.000 0.502 25 I N -1.913 118.645 120.570 -0.020 0.000 2.648 25 I HA 0.871 5.041 4.170 0.000 0.000 0.304 25 I C 0.669 176.774 176.117 -0.020 0.000 1.009 25 I CA -0.536 60.749 61.300 -0.024 0.000 1.114 25 I CB 1.951 39.928 38.000 -0.039 0.000 1.293 25 I HN 0.197 nan 8.210 nan 0.000 0.449 26 T N 0.701 115.246 114.554 -0.016 0.000 2.788 26 T HA 0.251 4.601 4.350 0.000 0.000 0.280 26 T C 0.787 175.481 174.700 -0.009 0.000 0.984 26 T CA -0.304 61.792 62.100 -0.007 0.000 0.972 26 T CB 1.312 70.178 68.868 -0.003 0.000 1.039 26 T HN 0.789 nan 8.240 nan 0.000 0.530 27 Q N 0.069 119.873 119.800 0.008 0.000 2.084 27 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 27 Q C 2.376 178.386 176.000 0.016 0.000 0.978 27 Q CA 1.534 57.349 55.803 0.021 0.000 0.844 27 Q CB -0.188 28.575 28.738 0.041 0.000 0.898 27 Q HN 0.657 nan 8.270 nan 0.000 0.426 28 K N 0.285 120.692 120.400 0.013 0.000 2.148 28 K HA -0.190 4.130 4.320 0.000 0.000 0.204 28 K C 1.988 178.586 176.600 -0.004 0.000 1.050 28 K CA 1.237 57.531 56.287 0.011 0.000 0.942 28 K CB 0.025 32.531 32.500 0.010 0.000 0.724 28 K HN 0.064 nan 8.250 nan 0.000 0.446 29 E N 1.476 121.667 120.200 -0.015 0.000 2.072 29 E HA -0.161 4.189 4.350 0.000 0.000 0.190 29 E C 1.812 178.383 176.600 -0.048 0.000 0.982 29 E CA 0.744 57.127 56.400 -0.028 0.000 0.803 29 E CB -0.189 29.494 29.700 -0.029 0.000 0.755 29 E HN 0.114 nan 8.360 nan 0.000 0.453 30 L N 0.391 121.575 121.223 -0.065 0.000 2.046 30 L HA 0.021 4.361 4.340 0.000 0.000 0.208 30 L C 2.198 179.014 176.870 -0.091 0.000 1.077 30 L CA 2.226 56.994 54.840 -0.120 0.000 0.747 30 L CB -1.064 40.880 42.059 -0.193 0.000 0.896 30 L HN 0.191 nan 8.230 nan 0.000 0.432 31 A N -0.413 122.390 122.820 -0.028 0.000 1.902 31 A HA -0.110 4.210 4.320 0.000 0.000 0.217 31 A C 2.461 180.032 177.584 -0.021 0.000 1.181 31 A CA 1.834 53.878 52.037 0.013 0.000 0.623 31 A CB -1.177 17.857 19.000 0.057 0.000 0.818 31 A HN 0.579 nan 8.150 nan 0.000 0.443 32 A N -0.347 122.457 122.820 -0.025 0.000 1.933 32 A HA -0.151 4.169 4.320 0.000 0.000 0.218 32 A C 2.208 179.765 177.584 -0.045 0.000 1.175 32 A CA 1.608 53.627 52.037 -0.031 0.000 0.628 32 A CB -0.420 18.565 19.000 -0.024 0.000 0.814 32 A HN 0.532 nan 8.150 nan 0.000 0.444 33 R N -0.674 119.791 120.500 -0.058 0.000 2.115 33 R HA 0.041 4.381 4.340 0.000 0.000 0.230 33 R C 1.661 177.915 176.300 -0.077 0.000 1.111 33 R CA 1.205 57.264 56.100 -0.068 0.000 0.976 33 R CB -0.315 29.935 30.300 -0.083 0.000 0.870 33 R HN 0.523 nan 8.270 nan 0.000 0.445 34 L N -1.140 120.031 121.223 -0.087 0.000 2.446 34 L HA 0.208 4.548 4.340 0.000 0.000 0.219 34 L C 1.094 177.898 176.870 -0.109 0.000 1.116 34 L CA 0.395 55.173 54.840 -0.102 0.000 0.844 34 L CB 0.107 42.098 42.059 -0.114 0.000 0.970 34 L HN 0.416 nan 8.230 nan 0.000 0.457 35 G N 1.191 109.940 108.800 -0.084 0.000 2.198 35 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 35 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 35 G C 0.152 174.993 174.900 -0.098 0.000 1.042 35 G CA 0.062 45.116 45.100 -0.077 0.000 0.791 35 G HN 0.379 nan 8.290 nan 0.000 0.502 36 R N -0.595 119.843 120.500 -0.104 0.000 2.912 36 R HA 0.582 4.922 4.340 0.000 0.000 0.262 36 R C -2.655 173.639 176.300 -0.011 0.000 1.057 36 R CA -2.115 53.916 56.100 -0.116 0.000 0.981 36 R CB 1.315 31.427 30.300 -0.313 0.000 1.201 36 R HN 0.042 nan 8.270 nan 0.000 0.484 37 P HA -0.030 nan 4.420 nan 0.000 0.272 37 P C -0.063 177.312 177.300 0.125 0.000 1.223 37 P CA -0.101 63.043 63.100 0.073 0.000 0.784 37 P CB 0.649 32.400 31.700 0.085 0.000 0.923 38 Q N 1.865 121.721 119.800 0.094 0.000 2.152 38 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 38 Q C 1.739 177.818 176.000 0.132 0.000 0.985 38 Q CA 2.354 58.219 55.803 0.103 0.000 0.863 38 Q CB -0.294 28.482 28.738 0.064 0.000 0.904 38 Q HN 0.602 nan 8.270 nan 0.000 0.422 39 S N -0.285 115.487 115.700 0.121 0.000 2.400 39 S HA -0.210 4.260 4.470 0.000 0.000 0.232 39 S C 1.675 176.365 174.600 0.151 0.000 1.025 39 S CA 1.146 59.413 58.200 0.112 0.000 0.993 39 S CB -0.816 62.440 63.200 0.092 0.000 0.808 39 S HN 0.546 nan 8.310 nan 0.000 0.478 40 F N 2.432 122.424 119.950 0.070 0.000 2.102 40 F HA -0.052 4.475 4.527 0.001 0.000 0.298 40 F C 2.217 178.109 175.800 0.154 0.000 1.105 40 F CA 1.561 59.620 58.000 0.099 0.000 1.239 40 F CB -0.463 38.598 39.000 0.102 0.000 0.991 40 F HN 0.091 nan 8.300 nan 0.000 0.474 41 V N 0.269 120.352 119.914 0.282 0.000 2.358 41 V HA -0.266 3.854 4.120 0.000 0.000 0.246 41 V C 2.632 178.796 176.094 0.116 0.000 1.047 41 V CA 1.942 64.390 62.300 0.247 0.000 1.035 41 V CB -0.977 30.982 31.823 0.227 0.000 0.658 41 V HN 0.581 nan 8.190 nan 0.000 0.452 42 S N -0.004 115.743 115.700 0.078 0.000 2.371 42 S HA -0.186 4.284 4.470 0.000 0.000 0.224 42 S C 1.947 176.549 174.600 0.003 0.000 1.029 42 S CA 1.155 59.381 58.200 0.044 0.000 0.978 42 S CB -0.399 62.828 63.200 0.044 0.000 0.833 42 S HN 0.584 nan 8.310 nan 0.000 0.466 43 K N 0.727 121.115 120.400 -0.021 0.000 2.148 43 K HA -0.010 4.310 4.320 0.000 0.000 0.204 43 K C 2.310 178.844 176.600 -0.109 0.000 1.050 43 K CA 1.533 57.789 56.287 -0.052 0.000 0.942 43 K CB -0.547 31.926 32.500 -0.044 0.000 0.724 43 K HN 0.405 nan 8.250 nan 0.000 0.446 44 T N 1.482 115.912 114.554 -0.207 0.000 2.674 44 T HA -0.144 4.206 4.350 0.000 0.000 0.265 44 T C 1.590 176.187 174.700 -0.172 0.000 1.039 44 T CA 1.395 63.320 62.100 -0.291 0.000 1.150 44 T CB -0.118 68.420 68.868 -0.551 0.000 0.864 44 T HN 0.325 nan 8.240 nan 0.000 0.427 45 E N 0.813 120.962 120.200 -0.085 0.000 2.208 45 E HA -0.033 4.317 4.350 0.000 0.000 0.193 45 E C 1.612 178.197 176.600 -0.026 0.000 0.988 45 E CA 0.527 56.904 56.400 -0.038 0.000 0.828 45 E CB -0.010 29.712 29.700 0.038 0.000 0.763 45 E HN 0.305 nan 8.360 nan 0.000 0.478 46 N N -0.004 118.684 118.700 -0.019 0.000 2.398 46 N HA 0.079 4.819 4.740 0.000 0.000 0.188 46 N C 0.288 175.799 175.510 0.001 0.000 1.122 46 N CA 0.759 53.806 53.050 -0.006 0.000 0.866 46 N CB 0.932 39.418 38.487 -0.002 0.000 0.970 46 N HN 0.094 nan 8.380 nan 0.000 0.462 47 A N 0.344 123.168 122.820 0.007 0.000 2.905 47 A HA -0.240 4.080 4.320 0.000 0.000 0.260 47 A C 0.995 178.585 177.584 0.011 0.000 1.398 47 A CA 1.209 53.277 52.037 0.051 0.000 0.840 47 A CB -2.216 16.830 19.000 0.078 0.000 1.059 47 A HN 0.482 nan 8.150 nan 0.000 0.647 48 E N -1.156 119.036 120.200 -0.014 0.000 2.474 48 E HA 0.130 4.480 4.350 0.000 0.000 0.195 48 E C 0.734 177.313 176.600 -0.035 0.000 1.039 48 E CA 0.308 56.696 56.400 -0.021 0.000 0.881 48 E CB 0.373 30.065 29.700 -0.013 0.000 0.970 48 E HN 0.601 nan 8.360 nan 0.000 0.486 49 R N 1.129 121.596 120.500 -0.055 0.000 2.515 49 R HA 0.286 4.626 4.340 0.000 0.000 0.291 49 R C -1.232 175.022 176.300 -0.078 0.000 1.046 49 R CA -0.654 55.405 56.100 -0.069 0.000 0.914 49 R CB 1.393 31.636 30.300 -0.096 0.000 1.191 49 R HN -0.104 nan 8.270 nan 0.000 0.435 50 R N 4.331 124.783 120.500 -0.080 0.000 2.389 50 R HA 0.241 4.581 4.340 0.000 0.000 0.295 50 R C -0.419 175.873 176.300 -0.013 0.000 1.075 50 R CA -0.252 55.784 56.100 -0.107 0.000 1.005 50 R CB 0.609 30.781 30.300 -0.212 0.000 0.987 50 R HN 0.528 nan 8.270 nan 0.000 0.452 51 L N 4.873 126.153 121.223 0.094 0.000 2.360 51 L HA 0.109 4.449 4.340 0.000 0.000 0.276 51 L C 0.302 177.255 176.870 0.138 0.000 1.121 51 L CA -0.361 54.549 54.840 0.117 0.000 0.845 51 L CB 0.736 42.870 42.059 0.125 0.000 1.143 51 L HN 0.769 nan 8.230 nan 0.000 0.452 52 D N 2.044 122.526 120.400 0.137 0.000 2.411 52 D HA 0.023 4.663 4.640 0.000 0.000 0.251 52 D C 0.906 177.299 176.300 0.154 0.000 1.201 52 D CA -0.583 53.486 54.000 0.115 0.000 0.996 52 D CB 1.006 41.861 40.800 0.091 0.000 1.101 52 D HN 0.177 nan 8.370 nan 0.000 0.504 53 V N 0.396 120.383 119.914 0.120 0.000 2.407 53 V HA -0.189 3.931 4.120 0.000 0.000 0.248 53 V C 1.856 178.071 176.094 0.202 0.000 1.055 53 V CA 1.364 63.751 62.300 0.145 0.000 1.049 53 V CB -0.658 31.216 31.823 0.085 0.000 0.662 53 V HN 0.552 nan 8.190 nan 0.000 0.455 54 I N 0.434 121.093 120.570 0.148 0.000 2.179 54 I HA -0.202 3.968 4.170 0.000 0.000 0.242 54 I C 2.583 178.795 176.117 0.159 0.000 1.088 54 I CA 1.984 63.363 61.300 0.131 0.000 1.357 54 I CB -1.608 36.447 38.000 0.093 0.000 1.051 54 I HN 0.459 nan 8.210 nan 0.000 0.409 55 E N 0.129 120.448 120.200 0.198 0.000 2.160 55 E HA -0.198 4.152 4.350 0.000 0.000 0.195 55 E C 1.016 177.796 176.600 0.301 0.000 0.991 55 E CA 0.595 57.158 56.400 0.271 0.000 0.810 55 E CB -0.221 29.692 29.700 0.355 0.000 0.742 55 E HN 0.332 nan 8.360 nan 0.000 0.466 59 F N 1.999 121.910 119.950 -0.066 0.000 2.095 59 F HA -0.200 4.327 4.527 0.001 0.000 0.298 59 F C 2.275 177.988 175.800 -0.145 0.000 1.104 59 F CA 1.818 59.791 58.000 -0.045 0.000 1.232 59 F CB 0.040 39.032 39.000 -0.014 0.000 0.987 59 F HN 0.116 nan 8.300 nan 0.000 0.475 60 C N 0.423 119.656 119.300 -0.112 0.000 2.436 60 C HA -0.159 4.301 4.460 0.000 0.000 0.277 60 C C 2.759 177.665 174.990 -0.140 0.000 1.241 60 C CA 0.762 59.663 59.018 -0.195 0.000 1.721 60 C CB -1.088 26.412 27.740 -0.399 0.000 2.043 60 C HN 0.361 nan 8.230 nan 0.000 0.472 61 R N 0.918 121.342 120.500 -0.128 0.000 2.120 61 R HA -0.055 4.285 4.340 0.000 0.000 0.234 61 R C 2.315 178.563 176.300 -0.087 0.000 1.123 61 R CA 1.528 57.578 56.100 -0.083 0.000 0.975 61 R CB -1.536 28.729 30.300 -0.058 0.000 0.866 61 R HN 0.657 nan 8.270 nan 0.000 0.446 62 G N 0.641 109.372 108.800 -0.116 0.000 2.408 62 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 62 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 62 G C 1.564 176.369 174.900 -0.158 0.000 1.150 62 G CA 0.164 45.179 45.100 -0.141 0.000 0.776 62 G HN 0.245 nan 8.290 nan 0.000 0.542 63 I N 0.419 120.882 120.570 -0.178 0.000 2.617 63 I HA 0.110 4.280 4.170 0.000 0.000 0.256 63 I C 2.077 178.144 176.117 -0.083 0.000 1.167 63 I CA 0.869 62.085 61.300 -0.141 0.000 1.469 63 I CB 0.046 37.971 38.000 -0.124 0.000 1.098 63 I HN 0.346 nan 8.210 nan 0.000 0.436 64 G N 1.295 110.051 108.800 -0.073 0.000 2.130 64 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 64 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 64 G C 0.369 175.249 174.900 -0.033 0.000 0.999 64 G CA 0.301 45.374 45.100 -0.046 0.000 0.686 64 G HN 0.333 nan 8.290 nan 0.000 0.515 65 T N -0.145 114.385 114.554 -0.041 0.000 2.929 65 T HA 0.499 4.849 4.350 0.000 0.000 0.284 65 T C -0.420 174.265 174.700 -0.025 0.000 1.014 65 T CA 0.014 62.100 62.100 -0.024 0.000 1.051 65 T CB 1.378 70.235 68.868 -0.019 0.000 1.028 65 T HN 0.177 nan 8.240 nan 0.000 0.485 66 D N 3.388 123.793 120.400 0.009 0.000 2.336 66 D HA 0.276 4.916 4.640 0.000 0.000 0.249 66 D C -1.601 174.712 176.300 0.023 0.000 1.213 66 D CA -2.185 51.842 54.000 0.045 0.000 0.870 66 D CB 1.702 42.554 40.800 0.087 0.000 1.076 66 D HN 0.227 nan 8.370 nan 0.000 0.483 67 P HA -0.125 nan 4.420 nan 0.000 0.216 67 P C 0.894 178.167 177.300 -0.045 0.000 1.153 67 P CA 1.114 64.114 63.100 -0.167 0.000 0.848 67 P CB 0.013 31.459 31.700 -0.422 0.000 0.787 68 Y N 0.036 120.395 120.300 0.098 0.000 2.242 68 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 68 Y C 2.631 178.575 175.900 0.074 0.000 1.137 68 Y CA 1.166 59.321 58.100 0.091 0.000 1.181 68 Y CB -1.511 36.984 38.460 0.060 0.000 0.989 68 Y HN -0.086 nan 8.280 nan 0.000 0.527 69 A N -0.210 122.733 122.820 0.205 0.000 1.968 69 A HA -0.108 4.212 4.320 0.000 0.000 0.217 69 A C 2.226 179.869 177.584 0.099 0.000 1.169 69 A CA 1.181 53.294 52.037 0.126 0.000 0.638 69 A CB -0.911 18.146 19.000 0.096 0.000 0.812 69 A HN 0.528 nan 8.150 nan 0.000 0.446 70 L N -0.594 120.694 121.223 0.107 0.000 2.072 70 L HA -0.058 4.282 4.340 0.000 0.000 0.205 70 L C 2.309 179.238 176.870 0.098 0.000 1.079 70 L CA 1.105 56.010 54.840 0.108 0.000 0.752 70 L CB -0.182 41.969 42.059 0.154 0.000 0.906 70 L HN 0.384 nan 8.230 nan 0.000 0.436 71 L N -1.182 120.111 121.223 0.116 0.000 2.141 71 L HA -0.176 4.164 4.340 0.000 0.000 0.209 71 L C 2.560 179.452 176.870 0.038 0.000 1.094 71 L CA 0.947 55.815 54.840 0.048 0.000 0.763 71 L CB -0.413 41.673 42.059 0.045 0.000 0.908 71 L HN 0.220 nan 8.230 nan 0.000 0.437 72 S N -0.398 115.341 115.700 0.065 0.000 2.357 72 S HA -0.181 4.289 4.470 0.000 0.000 0.221 72 S C 1.965 176.584 174.600 0.032 0.000 1.031 72 S CA 1.114 59.345 58.200 0.052 0.000 0.982 72 S CB -0.036 63.204 63.200 0.067 0.000 0.853 72 S HN 0.279 nan 8.310 nan 0.000 0.458 73 K N 0.730 121.151 120.400 0.034 0.000 2.044 73 K HA -0.152 4.168 4.320 0.000 0.000 0.210 73 K C 2.127 178.731 176.600 0.006 0.000 1.049 73 K CA 1.356 57.656 56.287 0.021 0.000 0.927 73 K CB -0.321 32.194 32.500 0.024 0.000 0.713 73 K HN 0.212 nan 8.250 nan 0.000 0.443 74 L N 1.719 122.941 121.223 -0.002 0.000 1.994 74 L HA -0.177 4.163 4.340 0.000 0.000 0.208 74 L C 1.819 178.674 176.870 -0.024 0.000 1.071 74 L CA 1.878 56.703 54.840 -0.026 0.000 0.745 74 L CB -0.382 41.645 42.059 -0.054 0.000 0.892 74 L HN 0.212 nan 8.230 nan 0.000 0.431 75 E N 0.261 120.451 120.200 -0.016 0.000 2.265 75 E HA -0.092 4.258 4.350 0.000 0.000 0.196 75 E C 1.138 177.735 176.600 -0.005 0.000 0.996 75 E CA 0.449 56.842 56.400 -0.011 0.000 0.832 75 E CB -0.229 29.470 29.700 -0.002 0.000 0.756 75 E HN 0.663 nan 8.360 nan 0.000 0.491 79 P HA -0.085 nan 4.420 nan 0.000 0.217 79 P C 0.768 178.068 177.300 0.000 0.000 1.148 79 P CA 1.434 64.534 63.100 -0.000 0.000 0.828 79 P CB 0.174 31.873 31.700 -0.000 0.000 0.783 80 S N 0.000 115.700 115.700 -0.001 0.000 2.498 80 S HA 0.000 4.470 4.470 0.000 0.000 0.327 80 S CA 0.000 58.200 58.200 0.000 0.000 1.107 80 S CB 0.000 63.200 63.200 0.001 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517