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 3oat_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.153 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 Y N 1.450 121.778 120.300 0.048 0.000 2.615 2 Y HA 1.045 5.595 4.550 0.000 0.000 0.341 2 Y C -1.157 174.790 175.900 0.078 0.000 1.089 2 Y CA -0.835 57.304 58.100 0.065 0.000 1.049 2 Y CB 0.817 39.316 38.460 0.064 0.000 1.296 2 Y HN 0.924 nan 8.280 nan 0.000 0.470 3 A N 1.037 123.991 122.820 0.223 0.000 2.527 3 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 3 A C -1.215 176.570 177.584 0.335 0.000 1.117 3 A CA -0.375 51.767 52.037 0.174 0.000 0.723 3 A CB 1.524 20.601 19.000 0.128 0.000 1.313 3 A HN 1.695 nan 8.150 nan 0.000 0.411 4 V N -0.816 119.277 119.914 0.298 0.000 2.628 4 V HA 0.994 5.114 4.120 -0.000 0.000 0.306 4 V C -0.743 175.569 176.094 0.363 0.000 1.045 4 V CA -0.788 61.690 62.300 0.295 0.000 0.905 4 V CB 0.869 32.806 31.823 0.191 0.000 0.997 4 V HN 1.630 nan 8.190 nan 0.000 0.436 5 F N 0.966 120.970 119.950 0.091 0.000 2.654 5 F HA 0.774 5.301 4.527 0.000 0.000 0.308 5 F C -0.866 174.959 175.800 0.041 0.000 1.108 5 F CA -1.142 56.886 58.000 0.046 0.000 0.957 5 F CB 1.817 40.795 39.000 -0.037 0.000 1.309 5 F HN 0.744 nan 8.300 nan 0.000 0.446 6 Q N 1.195 120.991 119.800 -0.006 0.000 2.235 6 Q HA 0.580 4.920 4.340 -0.000 0.000 0.250 6 Q C -0.113 175.825 176.000 -0.102 0.000 0.909 6 Q CA 0.326 56.070 55.803 -0.098 0.000 0.910 6 Q CB 1.722 30.487 28.738 0.044 0.000 1.223 6 Q HN 0.924 nan 8.270 nan 0.000 0.432 7 S N 1.409 117.049 115.700 -0.101 0.000 2.551 7 S HA 0.262 4.732 4.470 -0.000 0.000 0.276 7 S C 0.546 175.172 174.600 0.044 0.000 1.051 7 S CA 0.330 58.502 58.200 -0.048 0.000 1.377 7 S CB 0.441 63.540 63.200 -0.169 0.000 1.208 7 S HN 0.768 nan 8.310 nan 0.000 0.656 8 G N -0.095 108.753 108.800 0.080 0.000 3.441 8 G HA2 0.479 4.439 3.960 -0.000 0.000 0.263 8 G HA3 0.479 4.439 3.960 -0.000 0.000 0.263 8 G C 0.997 175.923 174.900 0.044 0.000 1.014 8 G CA 0.174 45.320 45.100 0.077 0.000 0.833 8 G HN 1.333 nan 8.290 nan 0.000 0.514 9 G N -0.043 108.771 108.800 0.022 0.000 2.143 9 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.249 9 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.249 9 G C 0.108 174.986 174.900 -0.037 0.000 0.981 9 G CA 0.653 45.756 45.100 0.004 0.000 0.665 9 G HN 0.704 nan 8.290 nan 0.000 0.528 10 K N -0.539 119.815 120.400 -0.076 0.000 2.509 10 K HA 0.767 5.087 4.320 -0.000 0.000 0.266 10 K C -0.031 176.314 176.600 -0.424 0.000 0.987 10 K CA -0.737 55.424 56.287 -0.210 0.000 0.868 10 K CB 1.328 33.703 32.500 -0.208 0.000 1.421 10 K HN 0.274 nan 8.250 nan 0.000 0.444 11 Q N 0.286 119.724 119.800 -0.602 0.000 2.333 11 Q HA 0.578 4.918 4.340 -0.000 0.000 0.266 11 Q C -1.109 174.210 176.000 -1.134 0.000 1.053 11 Q CA -1.045 54.353 55.803 -0.675 0.000 0.890 11 Q CB 1.827 30.384 28.738 -0.303 0.000 1.337 11 Q HN 0.555 nan 8.270 nan 0.000 0.474 12 H N -0.407 118.425 119.070 -0.397 0.000 3.179 12 H HA 0.239 4.795 4.556 -0.000 0.000 0.331 12 H C -1.401 173.866 175.328 -0.101 0.000 1.013 12 H CA -0.571 55.287 56.048 -0.318 0.000 1.430 12 H CB 1.185 30.605 29.762 -0.571 0.000 1.895 12 H HN 0.318 nan 8.280 nan 0.000 0.468 13 R N 2.764 123.304 120.500 0.067 0.000 2.347 13 R HA 0.546 4.886 4.340 -0.000 0.000 0.304 13 R C -1.101 175.303 176.300 0.172 0.000 1.072 13 R CA -0.330 55.847 56.100 0.128 0.000 0.980 13 R CB 0.515 30.811 30.300 -0.007 0.000 0.986 13 R HN 0.415 nan 8.270 nan 0.000 0.448 14 V N 3.010 123.085 119.914 0.267 0.000 3.147 14 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 14 V C -1.444 174.794 176.094 0.240 0.000 1.209 14 V CA -0.410 62.042 62.300 0.253 0.000 1.023 14 V CB 3.022 35.063 31.823 0.364 0.000 1.059 14 V HN 0.989 nan 8.190 nan 0.000 0.435 15 S N 2.173 117.976 115.700 0.172 0.000 2.595 15 S HA 0.542 5.012 4.470 -0.000 0.000 0.281 15 S C -1.122 173.534 174.600 0.094 0.000 1.117 15 S CA -0.919 57.366 58.200 0.141 0.000 0.873 15 S CB 1.738 65.018 63.200 0.134 0.000 1.108 15 S HN 0.965 nan 8.310 nan 0.000 0.477 16 E N 0.124 120.365 120.200 0.069 0.000 2.384 16 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 16 E C 1.006 177.631 176.600 0.042 0.000 1.012 16 E CA -0.064 56.363 56.400 0.044 0.000 0.901 16 E CB 0.040 29.755 29.700 0.026 0.000 0.967 16 E HN 1.033 nan 8.360 nan 0.000 0.435 17 G N 2.492 111.313 108.800 0.035 0.000 2.279 17 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.223 17 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.223 17 G C 0.205 175.129 174.900 0.039 0.000 1.015 17 G CA 0.257 45.377 45.100 0.033 0.000 0.621 17 G HN 0.735 nan 8.290 nan 0.000 0.506 18 Q N 1.761 121.592 119.800 0.051 0.000 2.288 18 Q HA 0.544 4.884 4.340 -0.000 0.000 0.258 18 Q C -0.563 175.473 176.000 0.060 0.000 0.957 18 Q CA 0.218 56.054 55.803 0.056 0.000 0.919 18 Q CB 0.508 29.288 28.738 0.070 0.000 1.185 18 Q HN 0.223 nan 8.270 nan 0.000 0.408 19 T N 4.132 118.714 114.554 0.047 0.000 2.806 19 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 19 T C -0.367 174.358 174.700 0.042 0.000 0.966 19 T CA -0.572 61.556 62.100 0.046 0.000 1.060 19 T CB 1.046 69.933 68.868 0.033 0.000 0.927 19 T HN 0.546 nan 8.240 nan 0.000 0.485 20 V N 2.030 121.974 119.914 0.050 0.000 2.960 20 V HA 0.755 4.875 4.120 -0.000 0.000 0.315 20 V C -0.489 175.603 176.094 -0.003 0.000 1.087 20 V CA -1.477 60.834 62.300 0.018 0.000 0.982 20 V CB 2.012 33.836 31.823 0.001 0.000 1.039 20 V HN 0.827 nan 8.190 nan 0.000 0.437 21 R N 2.509 122.988 120.500 -0.036 0.000 2.338 21 R HA 0.783 5.123 4.340 -0.000 0.000 0.317 21 R C -1.471 174.822 176.300 -0.012 0.000 0.968 21 R CA -0.621 55.460 56.100 -0.031 0.000 0.849 21 R CB 1.219 31.449 30.300 -0.117 0.000 1.128 21 R HN 0.895 nan 8.270 nan 0.000 0.448 22 L N 2.366 123.615 121.223 0.044 0.000 2.354 22 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 22 L C -0.013 176.931 176.870 0.123 0.000 1.008 22 L CA -1.299 53.565 54.840 0.039 0.000 0.819 22 L CB 1.837 43.900 42.059 0.007 0.000 1.339 22 L HN 0.491 nan 8.230 nan 0.000 0.420 23 E N 2.038 122.311 120.200 0.122 0.000 2.653 23 E HA -0.113 4.237 4.350 -0.000 0.000 0.264 23 E C -0.118 176.552 176.600 0.117 0.000 0.949 23 E CA 0.377 56.862 56.400 0.140 0.000 0.953 23 E CB 0.427 30.196 29.700 0.115 0.000 0.925 23 E HN 0.333 nan 8.360 nan 0.000 0.475 24 K N 4.026 124.501 120.400 0.125 0.000 2.367 24 K HA -0.097 4.223 4.320 -0.000 0.000 0.275 24 K C -0.336 176.273 176.600 0.015 0.000 1.125 24 K CA -0.238 56.073 56.287 0.041 0.000 1.133 24 K CB -0.024 32.504 32.500 0.045 0.000 0.875 24 K HN 0.165 nan 8.250 nan 0.000 0.467 25 L N 3.917 125.139 121.223 -0.000 0.000 2.453 25 L HA 0.025 4.365 4.340 -0.000 0.000 0.261 25 L C 1.494 178.424 176.870 0.099 0.000 1.179 25 L CA 0.548 55.420 54.840 0.054 0.000 0.813 25 L CB 0.701 42.809 42.059 0.081 0.000 1.110 25 L HN 0.662 nan 8.230 nan 0.000 0.466 26 D N 0.681 121.131 120.400 0.083 0.000 2.305 26 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 26 D C 0.672 177.017 176.300 0.075 0.000 0.974 26 D CA 0.247 54.287 54.000 0.066 0.000 0.871 26 D CB 0.308 41.114 40.800 0.009 0.000 0.947 26 D HN 0.232 nan 8.370 nan 0.000 0.516 27 I N 2.290 122.910 120.570 0.084 0.000 3.075 27 I HA -0.143 4.027 4.170 -0.000 0.000 0.320 27 I C 1.335 177.506 176.117 0.089 0.000 1.211 27 I CA -0.210 61.131 61.300 0.067 0.000 1.463 27 I CB -0.959 37.079 38.000 0.062 0.000 1.308 27 I HN -0.156 nan 8.210 nan 0.000 0.553 28 A N 5.589 128.415 122.820 0.009 0.000 2.364 28 A HA 0.172 4.492 4.320 -0.000 0.000 0.258 28 A C 1.334 178.912 177.584 -0.010 0.000 1.131 28 A CA 0.269 52.275 52.037 -0.051 0.000 0.800 28 A CB -0.241 18.729 19.000 -0.050 0.000 1.086 28 A HN 0.822 nan 8.150 nan 0.000 0.508 29 T N -0.224 114.289 114.554 -0.068 0.000 3.160 29 T HA 0.287 4.637 4.350 -0.000 0.000 0.257 29 T C 1.081 175.809 174.700 0.047 0.000 1.147 29 T CA 1.117 63.208 62.100 -0.015 0.000 1.064 29 T CB 0.029 68.858 68.868 -0.065 0.000 0.949 29 T HN 1.091 nan 8.240 nan 0.000 0.526 30 G N 0.091 108.908 108.800 0.028 0.000 3.941 30 G HA2 0.196 4.156 3.960 -0.000 0.000 0.222 30 G HA3 0.196 4.156 3.960 -0.000 0.000 0.222 30 G C 0.066 174.972 174.900 0.011 0.000 1.118 30 G CA -0.390 44.726 45.100 0.026 0.000 0.880 30 G HN 0.338 nan 8.290 nan 0.000 0.546 31 E N 0.421 120.624 120.200 0.006 0.000 2.855 31 E HA 0.458 4.808 4.350 -0.000 0.000 0.259 31 E C -0.431 176.154 176.600 -0.026 0.000 1.390 31 E CA 0.150 56.542 56.400 -0.013 0.000 1.069 31 E CB 0.568 30.256 29.700 -0.019 0.000 1.172 31 E HN 0.015 nan 8.360 nan 0.000 0.668 32 T N 0.899 115.422 114.554 -0.052 0.000 2.812 32 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 32 T C -0.678 173.939 174.700 -0.137 0.000 0.990 32 T CA -0.683 61.364 62.100 -0.088 0.000 0.960 32 T CB 1.148 69.964 68.868 -0.086 0.000 0.948 32 T HN 0.319 nan 8.240 nan 0.000 0.438 33 V N 1.458 121.241 119.914 -0.217 0.000 2.732 33 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 33 V C -0.547 175.224 176.094 -0.539 0.000 1.053 33 V CA -0.757 61.341 62.300 -0.338 0.000 0.957 33 V CB 1.920 33.526 31.823 -0.361 0.000 1.018 33 V HN 0.875 nan 8.190 nan 0.000 0.452 34 E N 2.687 122.574 120.200 -0.522 0.000 2.187 34 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 34 E C -1.821 174.439 176.600 -0.567 0.000 0.896 34 E CA -0.624 55.478 56.400 -0.497 0.000 0.766 34 E CB 1.794 31.348 29.700 -0.243 0.000 1.142 34 E HN 0.706 nan 8.360 nan 0.000 0.408 35 F N 1.800 121.646 119.950 -0.173 0.000 2.332 35 F HA 0.358 4.885 4.527 -0.000 0.000 0.368 35 F C 0.706 176.419 175.800 -0.146 0.000 1.110 35 F CA -0.745 57.156 58.000 -0.165 0.000 1.087 35 F CB 1.417 40.241 39.000 -0.294 0.000 1.235 35 F HN 0.492 nan 8.300 nan 0.000 0.470 36 A N 2.554 125.382 122.820 0.013 0.000 2.577 36 A HA 0.435 4.755 4.320 -0.000 0.000 0.280 36 A C -0.041 177.455 177.584 -0.147 0.000 1.331 36 A CA -0.215 51.786 52.037 -0.061 0.000 0.935 36 A CB -0.666 18.294 19.000 -0.067 0.000 1.082 36 A HN 0.563 nan 8.150 nan 0.000 0.525 37 E N -0.268 119.811 120.200 -0.202 0.000 3.544 37 E HA 0.342 4.692 4.350 -0.000 0.000 0.264 37 E C -0.461 176.017 176.600 -0.204 0.000 1.225 37 E CA -0.603 55.467 56.400 -0.550 0.000 1.045 37 E CB -0.823 28.109 29.700 -1.280 0.000 1.338 37 E HN 0.343 nan 8.360 nan 0.000 0.395 38 V N 0.227 120.166 119.914 0.042 0.000 2.686 38 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 38 V C 0.514 176.777 176.094 0.281 0.000 1.057 38 V CA -0.617 61.798 62.300 0.191 0.000 1.012 38 V CB 0.866 32.780 31.823 0.151 0.000 1.006 38 V HN 0.607 nan 8.190 nan 0.000 0.477 39 L N 2.489 123.883 121.223 0.285 0.000 2.728 39 L HA 0.615 4.955 4.340 -0.000 0.000 0.238 39 L C 0.318 177.276 176.870 0.147 0.000 1.143 39 L CA 0.120 55.106 54.840 0.244 0.000 0.937 39 L CB -0.120 42.067 42.059 0.213 0.000 1.225 39 L HN 0.782 nan 8.230 nan 0.000 0.507 40 M N 1.064 120.743 119.600 0.132 0.000 2.724 40 M HA 0.478 4.958 4.480 -0.000 0.000 0.280 40 M C -2.414 173.898 176.300 0.021 0.000 1.090 40 M CA -0.302 55.041 55.300 0.072 0.000 0.838 40 M CB 2.663 35.317 32.600 0.091 0.000 1.729 40 M HN 0.042 nan 8.290 nan 0.000 0.530 41 I N 2.307 122.836 120.570 -0.069 0.000 2.692 41 I HA 0.838 5.008 4.170 -0.000 0.000 0.293 41 I C -0.957 174.992 176.117 -0.280 0.000 1.200 41 I CA -0.709 60.492 61.300 -0.165 0.000 1.036 41 I CB 2.254 40.208 38.000 -0.077 0.000 1.258 41 I HN 0.760 nan 8.210 nan 0.000 0.421 42 A N 4.444 126.959 122.820 -0.508 0.000 2.449 42 A HA 0.801 5.121 4.320 -0.000 0.000 0.302 42 A C -1.328 176.087 177.584 -0.283 0.000 1.048 42 A CA -0.438 51.317 52.037 -0.470 0.000 0.708 42 A CB 1.855 20.377 19.000 -0.796 0.000 1.274 42 A HN 0.875 nan 8.150 nan 0.000 0.410 43 N N 0.217 118.845 118.700 -0.121 0.000 2.562 43 N HA 0.428 5.168 4.740 -0.000 0.000 0.176 43 N C 1.432 176.944 175.510 0.002 0.000 1.694 43 N CA -0.091 52.935 53.050 -0.040 0.000 1.152 43 N CB 0.393 38.862 38.487 -0.030 0.000 1.865 43 N HN 0.621 nan 8.380 nan 0.000 0.301 44 G N -0.483 108.320 108.800 0.005 0.000 2.453 44 G HA2 0.020 3.980 3.960 -0.000 0.000 0.215 44 G HA3 0.020 3.980 3.960 -0.000 0.000 0.215 44 G C 0.023 174.927 174.900 0.007 0.000 1.147 44 G CA 0.863 45.971 45.100 0.014 0.000 0.802 44 G HN 0.245 nan 8.290 nan 0.000 0.535 45 E N 0.191 120.388 120.200 -0.005 0.000 2.246 45 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 45 E C -0.743 175.842 176.600 -0.025 0.000 0.880 45 E CA -0.479 55.916 56.400 -0.008 0.000 0.762 45 E CB 2.463 32.161 29.700 -0.004 0.000 1.180 45 E HN 0.383 nan 8.360 nan 0.000 0.416 46 E N 1.516 121.701 120.200 -0.026 0.000 2.412 46 E HA 0.544 4.894 4.350 -0.000 0.000 0.255 46 E C -1.220 175.362 176.600 -0.030 0.000 0.933 46 E CA -0.963 55.408 56.400 -0.049 0.000 0.823 46 E CB 1.526 31.179 29.700 -0.079 0.000 1.352 46 E HN 0.099 nan 8.360 nan 0.000 0.406 47 V N 1.973 121.865 119.914 -0.036 0.000 2.419 47 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 47 V C -1.292 174.804 176.094 0.002 0.000 1.017 47 V CA -0.935 61.357 62.300 -0.012 0.000 0.844 47 V CB 1.258 33.075 31.823 -0.010 0.000 1.011 47 V HN 0.571 nan 8.190 nan 0.000 0.429 48 K N 5.614 126.022 120.400 0.013 0.000 2.281 48 K HA 0.530 4.850 4.320 -0.000 0.000 0.272 48 K C 0.073 176.689 176.600 0.027 0.000 1.048 48 K CA -0.666 55.636 56.287 0.025 0.000 0.898 48 K CB 0.603 33.116 32.500 0.021 0.000 1.128 48 K HN 0.730 nan 8.250 nan 0.000 0.460 49 I N 0.448 121.044 120.570 0.042 0.000 3.574 49 I HA -0.192 3.978 4.170 -0.000 0.000 0.322 49 I C 1.006 177.129 176.117 0.010 0.000 1.258 49 I CA 0.483 61.807 61.300 0.041 0.000 1.420 49 I CB -0.539 37.488 38.000 0.045 0.000 1.430 49 I HN 0.767 nan 8.210 nan 0.000 0.497 50 G N 6.343 115.151 108.800 0.013 0.000 2.586 50 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 50 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 50 G C 0.889 175.782 174.900 -0.012 0.000 1.216 50 G CA 1.459 46.561 45.100 0.003 0.000 0.786 50 G HN 0.815 nan 8.290 nan 0.000 0.583 51 V N -1.414 118.492 119.914 -0.012 0.000 3.781 51 V HA 0.481 4.601 4.120 -0.000 0.000 0.271 51 V C -2.057 173.986 176.094 -0.085 0.000 0.951 51 V CA -1.722 60.553 62.300 -0.041 0.000 0.896 51 V CB 0.440 32.249 31.823 -0.023 0.000 1.224 51 V HN 0.238 nan 8.190 nan 0.000 0.403 52 P HA 0.416 nan 4.420 nan 0.000 0.279 52 P C -1.214 175.943 177.300 -0.238 0.000 1.252 52 P CA 0.060 62.934 63.100 -0.377 0.000 0.811 52 P CB 0.333 31.571 31.700 -0.771 0.000 1.035 53 F N -2.597 117.374 119.950 0.035 0.000 2.132 53 F HA -0.182 4.345 4.527 -0.000 0.000 0.500 53 F C 0.198 176.017 175.800 0.033 0.000 1.266 53 F CA -0.757 57.268 58.000 0.042 0.000 1.605 53 F CB -2.072 36.954 39.000 0.043 0.000 2.568 53 F HN 0.236 nan 8.300 nan 0.000 0.724 54 V N 4.456 124.511 119.914 0.233 0.000 2.432 54 V HA 0.354 4.474 4.120 -0.000 0.000 0.271 54 V C 1.233 177.386 176.094 0.097 0.000 1.046 54 V CA 0.042 62.418 62.300 0.126 0.000 0.945 54 V CB 1.246 33.121 31.823 0.086 0.000 0.992 54 V HN 0.929 nan 8.190 nan 0.000 0.471 55 D N 5.435 125.881 120.400 0.076 0.000 1.686 55 D HA -0.337 4.303 4.640 -0.000 0.000 0.614 55 D C 1.241 177.568 176.300 0.044 0.000 0.720 55 D CA 2.288 56.321 54.000 0.055 0.000 1.723 55 D CB -0.902 39.919 40.800 0.036 0.000 0.449 55 D HN 0.971 nan 8.370 nan 0.000 0.294 56 G N 0.355 109.172 108.800 0.029 0.000 3.502 56 G HA2 0.439 4.399 3.960 -0.000 0.000 0.267 56 G HA3 0.439 4.399 3.960 -0.000 0.000 0.267 56 G C 0.665 175.570 174.900 0.009 0.000 1.090 56 G CA 0.252 45.360 45.100 0.014 0.000 0.795 56 G HN 0.631 nan 8.290 nan 0.000 0.535 57 G N 0.027 108.840 108.800 0.021 0.000 2.340 57 G HA2 0.418 4.378 3.960 -0.000 0.000 0.245 57 G HA3 0.418 4.378 3.960 -0.000 0.000 0.245 57 G C -0.599 174.302 174.900 0.002 0.000 1.294 57 G CA 0.268 45.380 45.100 0.019 0.000 0.896 57 G HN 0.766 nan 8.290 nan 0.000 0.522 58 V N 3.867 123.776 119.914 -0.009 0.000 2.971 58 V HA 0.749 4.869 4.120 -0.000 0.000 0.309 58 V C -0.909 175.164 176.094 -0.036 0.000 1.130 58 V CA -1.129 61.155 62.300 -0.027 0.000 0.964 58 V CB 2.021 33.816 31.823 -0.047 0.000 1.029 58 V HN 0.641 nan 8.190 nan 0.000 0.427 59 I N 5.050 125.586 120.570 -0.056 0.000 2.465 59 I HA 0.556 4.726 4.170 -0.000 0.000 0.291 59 I C -0.302 175.702 176.117 -0.188 0.000 1.014 59 I CA -0.719 60.526 61.300 -0.092 0.000 1.093 59 I CB 2.131 40.062 38.000 -0.115 0.000 1.267 59 I HN 0.542 nan 8.210 nan 0.000 0.431 60 K N 4.507 124.805 120.400 -0.170 0.000 2.156 60 K HA 0.920 5.240 4.320 -0.000 0.000 0.254 60 K C -0.932 175.553 176.600 -0.193 0.000 0.950 60 K CA -0.702 55.455 56.287 -0.216 0.000 0.849 60 K CB 2.529 34.946 32.500 -0.138 0.000 1.100 60 K HN 0.729 nan 8.250 nan 0.000 0.434 61 A N 1.619 124.301 122.820 -0.230 0.000 2.599 61 A HA 0.289 4.609 4.320 -0.000 0.000 0.294 61 A C -1.742 175.776 177.584 -0.111 0.000 1.055 61 A CA -0.986 50.974 52.037 -0.127 0.000 0.683 61 A CB 1.096 20.057 19.000 -0.065 0.000 1.278 61 A HN 0.818 nan 8.150 nan 0.000 0.412 62 E N 0.948 121.120 120.200 -0.047 0.000 2.197 62 E HA 0.557 4.907 4.350 -0.000 0.000 0.281 62 E C 0.248 176.857 176.600 0.016 0.000 0.995 62 E CA -0.755 55.631 56.400 -0.024 0.000 0.808 62 E CB 1.738 31.431 29.700 -0.012 0.000 1.093 62 E HN 1.392 nan 8.360 nan 0.000 0.394 63 V N 1.820 121.755 119.914 0.034 0.000 3.287 63 V HA 0.217 4.337 4.120 -0.000 0.000 0.306 63 V C -0.091 176.057 176.094 0.091 0.000 1.103 63 V CA -0.183 62.165 62.300 0.080 0.000 1.159 63 V CB 1.015 32.920 31.823 0.137 0.000 1.036 63 V HN 0.634 nan 8.190 nan 0.000 0.487 64 V N 4.024 124.009 119.914 0.119 0.000 3.333 64 V HA 0.702 4.822 4.120 -0.000 0.000 0.288 64 V C -0.042 176.145 176.094 0.155 0.000 0.895 64 V CA 0.187 62.554 62.300 0.112 0.000 1.226 64 V CB -0.246 31.627 31.823 0.083 0.000 0.873 64 V HN 2.506 nan 8.190 nan 0.000 0.492 65 A N 1.712 124.655 122.820 0.206 0.000 2.435 65 A HA -0.011 4.309 4.320 -0.000 0.000 0.686 65 A C -0.494 177.283 177.584 0.322 0.000 0.138 65 A CA -0.124 52.066 52.037 0.254 0.000 0.024 65 A CB -0.926 18.206 19.000 0.220 0.000 3.974 65 A HN 0.829 nan 8.150 nan 0.000 0.548 66 H N 0.335 119.452 119.070 0.078 0.000 2.595 66 H HA 0.771 5.327 4.556 -0.000 0.000 0.346 66 H C 0.707 175.913 175.328 -0.203 0.000 1.181 66 H CA -0.032 55.993 56.048 -0.038 0.000 1.242 66 H CB 2.073 31.812 29.762 -0.038 0.000 1.652 66 H HN 1.679 nan 8.280 nan 0.000 0.548 67 G N 0.481 108.870 108.800 -0.685 0.000 2.441 67 G HA2 0.287 4.247 3.960 -0.000 0.000 0.294 67 G HA3 0.287 4.247 3.960 -0.000 0.000 0.294 67 G C -1.592 172.616 174.900 -1.154 0.000 1.393 67 G CA -0.974 43.632 45.100 -0.822 0.000 0.796 67 G HN 0.457 nan 8.290 nan 0.000 0.494 68 R N -0.389 119.736 120.500 -0.625 0.000 2.637 68 R HA 0.633 4.973 4.340 -0.000 0.000 0.291 68 R C 0.590 176.925 176.300 0.058 0.000 0.963 68 R CA -0.397 55.403 56.100 -0.502 0.000 0.901 68 R CB 2.126 31.892 30.300 -0.890 0.000 1.160 68 R HN 0.749 nan 8.270 nan 0.000 0.457 69 G N 0.996 109.884 108.800 0.147 0.000 2.553 69 G HA2 0.070 4.030 3.960 -0.000 0.000 0.278 69 G HA3 0.070 4.030 3.960 -0.000 0.000 0.278 69 G C -0.410 174.485 174.900 -0.007 0.000 1.349 69 G CA -0.558 44.615 45.100 0.122 0.000 1.037 69 G HN 0.522 nan 8.290 nan 0.000 0.508 70 E N -0.039 120.155 120.200 -0.009 0.000 2.392 70 E HA 0.087 4.437 4.350 -0.000 0.000 0.264 70 E C 0.155 176.732 176.600 -0.038 0.000 1.024 70 E CA -0.033 56.351 56.400 -0.027 0.000 0.903 70 E CB 0.992 30.682 29.700 -0.017 0.000 0.963 70 E HN 0.307 nan 8.360 nan 0.000 0.432 71 K N 1.655 122.024 120.400 -0.052 0.000 2.485 71 K HA 0.068 4.388 4.320 -0.000 0.000 0.277 71 K C -0.596 176.000 176.600 -0.006 0.000 0.990 71 K CA -0.114 56.145 56.287 -0.047 0.000 0.994 71 K CB 0.677 33.149 32.500 -0.047 0.000 0.906 71 K HN 0.277 nan 8.250 nan 0.000 0.488 72 V N 3.233 123.164 119.914 0.027 0.000 2.680 72 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 72 V C -1.216 174.906 176.094 0.047 0.000 1.052 72 V CA -0.953 61.372 62.300 0.042 0.000 0.908 72 V CB 1.829 33.694 31.823 0.071 0.000 1.001 72 V HN 0.650 nan 8.190 nan 0.000 0.431 73 K N 4.996 125.412 120.400 0.028 0.000 2.297 73 K HA 0.471 4.791 4.320 -0.000 0.000 0.286 73 K C -0.821 175.794 176.600 0.026 0.000 1.053 73 K CA -0.150 56.151 56.287 0.023 0.000 0.940 73 K CB 1.228 33.733 32.500 0.008 0.000 1.019 73 K HN 0.674 nan 8.250 nan 0.000 0.475 74 I N 3.738 124.326 120.570 0.030 0.000 2.297 74 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 74 I C -0.187 175.944 176.117 0.023 0.000 1.033 74 I CA -0.413 60.902 61.300 0.025 0.000 1.253 74 I CB 1.199 39.213 38.000 0.024 0.000 1.396 74 I HN 0.114 nan 8.210 nan 0.000 0.476 75 V N 7.278 127.209 119.914 0.027 0.000 2.483 75 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 75 V C -0.009 176.127 176.094 0.070 0.000 1.035 75 V CA -0.848 61.474 62.300 0.036 0.000 0.896 75 V CB 1.659 33.495 31.823 0.023 0.000 0.986 75 V HN 0.560 nan 8.190 nan 0.000 0.447 76 K N 4.854 125.306 120.400 0.086 0.000 2.578 76 K HA 0.532 4.852 4.320 -0.000 0.000 0.250 76 K C -1.568 175.150 176.600 0.195 0.000 0.955 76 K CA -0.359 56.015 56.287 0.144 0.000 0.825 76 K CB 2.318 34.901 32.500 0.138 0.000 1.151 76 K HN 0.574 nan 8.250 nan 0.000 0.432 77 F N 2.375 122.377 119.950 0.087 0.000 2.562 77 F HA 0.402 4.929 4.527 -0.000 0.000 0.319 77 F C -0.897 174.996 175.800 0.155 0.000 1.154 77 F CA -0.805 57.245 58.000 0.082 0.000 0.931 77 F CB 1.436 40.456 39.000 0.032 0.000 1.198 77 F HN 0.330 nan 8.300 nan 0.000 0.444 78 R N 6.080 126.426 120.500 -0.257 0.000 2.247 78 R HA 0.359 4.699 4.340 -0.000 0.000 0.329 78 R C -0.510 175.566 176.300 -0.373 0.000 1.014 78 R CA -0.757 55.244 56.100 -0.166 0.000 0.907 78 R CB 0.485 30.758 30.300 -0.044 0.000 1.146 78 R HN 0.755 nan 8.270 nan 0.000 0.499 79 R N 3.287 123.666 120.500 -0.201 0.000 2.640 79 R HA 0.034 4.374 4.340 -0.000 0.000 0.270 79 R C -0.232 176.030 176.300 -0.063 0.000 1.024 79 R CA 0.384 56.429 56.100 -0.092 0.000 1.085 79 R CB 0.372 30.752 30.300 0.132 0.000 0.963 79 R HN 0.870 nan 8.270 nan 0.000 0.426 80 R N -0.082 120.400 120.500 -0.030 0.000 4.115 80 R HA -0.182 4.158 4.340 -0.000 0.000 0.417 80 R C 0.281 176.579 176.300 -0.003 0.000 0.756 80 R CA 1.980 58.079 56.100 -0.002 0.000 1.709 80 R CB -1.159 29.146 30.300 0.008 0.000 2.307 80 R HN 0.569 nan 8.270 nan 0.000 0.451 81 K N 1.239 121.618 120.400 -0.034 0.000 2.551 81 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 81 K C -0.056 176.602 176.600 0.097 0.000 1.033 81 K CA 0.275 56.567 56.287 0.008 0.000 1.187 81 K CB -0.649 31.829 32.500 -0.036 0.000 0.900 81 K HN 0.405 nan 8.250 nan 0.000 0.499 82 H N -0.365 118.675 119.070 -0.050 0.000 2.713 82 H HA -0.282 4.274 4.556 0.000 0.000 0.311 82 H C -1.464 173.882 175.328 0.030 0.000 1.175 82 H CA 0.684 56.720 56.048 -0.020 0.000 1.143 82 H CB -1.858 27.905 29.762 0.002 0.000 1.434 82 H HN 0.398 nan 8.280 nan 0.000 0.418 83 Y N 0.512 120.656 120.300 -0.260 0.000 2.479 83 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 83 Y C -1.294 174.445 175.900 -0.268 0.000 1.055 83 Y CA -0.450 57.498 58.100 -0.254 0.000 1.023 83 Y CB 1.119 39.476 38.460 -0.171 0.000 1.287 83 Y HN 0.473 nan 8.280 nan 0.000 0.447 84 R N 3.711 123.690 120.500 -0.868 0.000 2.664 84 R HA 0.585 4.925 4.340 -0.000 0.000 0.260 84 R C -2.362 173.588 176.300 -0.584 0.000 1.062 84 R CA -1.106 54.612 56.100 -0.636 0.000 0.902 84 R CB 1.748 31.999 30.300 -0.082 0.000 1.258 84 R HN 0.705 nan 8.270 nan 0.000 0.465 85 K N 1.794 121.955 120.400 -0.399 0.000 2.498 85 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 85 K C -1.197 175.354 176.600 -0.082 0.000 0.933 85 K CA -0.993 55.164 56.287 -0.216 0.000 0.806 85 K CB 2.851 35.231 32.500 -0.200 0.000 1.301 85 K HN 0.580 nan 8.250 nan 0.000 0.432 86 Q N 1.306 121.076 119.800 -0.050 0.000 2.337 86 Q HA 0.301 4.641 4.340 -0.000 0.000 0.266 86 Q C -1.521 174.474 176.000 -0.008 0.000 1.023 86 Q CA -0.817 54.976 55.803 -0.017 0.000 0.829 86 Q CB 2.504 31.233 28.738 -0.015 0.000 1.306 86 Q HN 0.594 nan 8.270 nan 0.000 0.449 87 Q N 1.136 120.941 119.800 0.008 0.000 2.315 87 Q HA 0.595 4.935 4.340 -0.000 0.000 0.273 87 Q C -1.361 174.661 176.000 0.037 0.000 1.053 87 Q CA -0.691 55.125 55.803 0.021 0.000 0.817 87 Q CB 1.837 30.591 28.738 0.027 0.000 1.326 87 Q HN 0.824 nan 8.270 nan 0.000 0.423 88 G N 1.965 110.789 108.800 0.040 0.000 2.332 88 G HA2 0.463 4.423 3.960 -0.000 0.000 0.310 88 G HA3 0.463 4.423 3.960 -0.000 0.000 0.310 88 G C -1.406 173.549 174.900 0.091 0.000 1.123 88 G CA -0.066 45.062 45.100 0.046 0.000 0.873 88 G HN 0.696 nan 8.290 nan 0.000 0.460 89 H N 0.941 120.003 119.070 -0.014 0.000 2.768 89 H HA 0.582 5.138 4.556 -0.000 0.000 0.371 89 H C 0.766 176.074 175.328 -0.033 0.000 1.151 89 H CA -0.900 55.138 56.048 -0.017 0.000 1.165 89 H CB 1.904 31.665 29.762 -0.001 0.000 1.722 89 H HN 0.401 nan 8.280 nan 0.000 0.543 90 R N 1.293 121.239 120.500 -0.923 0.000 2.196 90 R HA 0.131 4.471 4.340 -0.000 0.000 0.186 90 R C -0.606 175.354 176.300 -0.566 0.000 1.163 90 R CA 0.227 55.965 56.100 -0.603 0.000 1.146 90 R CB 0.356 30.396 30.300 -0.434 0.000 1.113 90 R HN 0.708 nan 8.270 nan 0.000 0.513 91 Q N -0.181 119.241 119.800 -0.630 0.000 2.344 91 Q HA -0.139 4.201 4.340 -0.000 0.000 0.269 91 Q C -1.744 174.231 176.000 -0.042 0.000 1.142 91 Q CA 0.161 55.887 55.803 -0.128 0.000 0.604 91 Q CB -1.132 27.714 28.738 0.181 0.000 0.724 91 Q HN 0.246 nan 8.270 nan 0.000 0.319 92 W N 4.976 126.287 121.300 0.017 0.000 2.079 92 W HA 0.493 5.153 4.660 0.000 0.000 0.354 92 W C 0.767 177.319 176.519 0.054 0.000 1.302 92 W CA 0.782 58.090 57.345 -0.062 0.000 1.281 92 W CB 0.465 29.881 29.460 -0.073 0.000 1.165 92 W HN 0.554 nan 8.180 nan 0.000 0.603 93 F N -0.910 119.237 119.950 0.327 0.000 2.713 93 F HA 0.730 5.257 4.527 -0.000 0.000 0.311 93 F C -0.612 175.211 175.800 0.038 0.000 1.141 93 F CA -1.574 56.513 58.000 0.144 0.000 0.939 93 F CB 0.887 39.937 39.000 0.084 0.000 1.325 93 F HN 0.236 nan 8.300 nan 0.000 0.453 94 T N -1.314 113.360 114.554 0.200 0.000 2.893 94 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 94 T C -1.787 173.007 174.700 0.157 0.000 1.028 94 T CA -0.610 61.461 62.100 -0.047 0.000 0.995 94 T CB 1.951 70.480 68.868 -0.564 0.000 1.051 94 T HN 0.590 nan 8.240 nan 0.000 0.470 95 D N 1.800 122.289 120.400 0.150 0.000 2.408 95 D HA 0.519 5.159 4.640 -0.000 0.000 0.243 95 D C 0.017 176.374 176.300 0.094 0.000 1.075 95 D CA -0.265 53.811 54.000 0.127 0.000 0.832 95 D CB 1.738 42.621 40.800 0.139 0.000 1.162 95 D HN 0.733 nan 8.370 nan 0.000 0.515 96 V N 0.314 120.283 119.914 0.092 0.000 2.769 96 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 96 V C 0.993 177.133 176.094 0.077 0.000 1.058 96 V CA -0.673 61.682 62.300 0.091 0.000 0.952 96 V CB 2.616 34.520 31.823 0.135 0.000 1.019 96 V HN 0.410 nan 8.190 nan 0.000 0.445 97 K N 1.930 122.363 120.400 0.055 0.000 2.202 97 K HA 0.355 4.675 4.320 -0.000 0.000 0.201 97 K C -0.047 176.579 176.600 0.044 0.000 1.051 97 K CA 0.501 56.815 56.287 0.045 0.000 0.977 97 K CB 0.138 32.657 32.500 0.032 0.000 0.792 97 K HN 0.739 nan 8.250 nan 0.000 0.469 98 I N 1.893 122.481 120.570 0.029 0.000 7.624 98 I HA -0.222 3.948 4.170 -0.000 0.000 0.126 98 I C 0.340 176.460 176.117 0.004 0.000 1.843 98 I CA 0.837 62.148 61.300 0.018 0.000 2.037 98 I CB -1.399 36.634 38.000 0.055 0.000 3.685 98 I HN 0.490 nan 8.210 nan 0.000 0.169 99 T N 0.943 115.485 114.554 -0.021 0.000 2.969 99 T HA 0.290 4.640 4.350 -0.000 0.000 0.258 99 T C 1.098 175.783 174.700 -0.025 0.000 0.962 99 T CA 0.704 62.793 62.100 -0.019 0.000 0.903 99 T CB 0.896 69.747 68.868 -0.027 0.000 1.177 99 T HN 0.779 nan 8.240 nan 0.000 0.511 100 G N 2.970 111.745 108.800 -0.042 0.000 2.620 100 G HA2 0.381 4.341 3.960 -0.000 0.000 0.200 100 G HA3 0.381 4.341 3.960 -0.000 0.000 0.200 100 G C 0.444 175.330 174.900 -0.024 0.000 1.710 100 G CA 0.268 45.341 45.100 -0.046 0.000 0.919 100 G HN 0.672 nan 8.290 nan 0.000 0.455 101 I N 0.705 121.261 120.570 -0.023 0.000 6.992 101 I HA -0.161 4.009 4.170 -0.000 0.000 0.126 101 I C -0.196 175.912 176.117 -0.014 0.000 1.809 101 I CA 0.030 61.325 61.300 -0.007 0.000 2.121 101 I CB -2.988 35.020 38.000 0.013 0.000 3.531 101 I HN 0.071 nan 8.210 nan 0.000 0.194 102 S N 2.206 117.894 115.700 -0.021 0.000 2.422 102 S HA 0.628 5.098 4.470 -0.000 0.000 0.283 102 S C 1.173 175.764 174.600 -0.014 0.000 1.163 102 S CA -0.025 58.163 58.200 -0.020 0.000 1.054 102 S CB 1.403 64.586 63.200 -0.028 0.000 0.967 102 S HN 0.762 nan 8.310 nan 0.000 0.499 103 A N 0.000 122.812 122.820 -0.013 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 103 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486