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 2wdk_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.664 123.233 120.570 -0.001 0.000 2.354 4 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 4 I C -0.323 175.793 176.117 -0.001 0.000 0.989 4 I CA -0.798 60.501 61.300 -0.002 0.000 1.188 4 I CB 1.496 39.495 38.000 -0.002 0.000 1.342 4 I HN 0.031 nan 8.210 nan 0.000 0.457 5 R N 7.469 127.968 120.500 -0.001 0.000 2.589 5 R HA 0.712 5.052 4.340 -0.000 0.000 0.293 5 R C -1.013 175.286 176.300 -0.002 0.000 0.963 5 R CA -0.650 55.449 56.100 -0.001 0.000 0.905 5 R CB 1.634 31.933 30.300 -0.000 0.000 1.144 5 R HN 0.791 nan 8.270 nan 0.000 0.459 6 I N 1.293 121.862 120.570 -0.002 0.000 2.420 6 I HA 0.444 4.614 4.170 -0.000 0.000 0.282 6 I C -0.837 175.278 176.117 -0.002 0.000 1.019 6 I CA -0.941 60.358 61.300 -0.003 0.000 1.130 6 I CB 1.769 39.767 38.000 -0.003 0.000 1.262 6 I HN 0.292 nan 8.210 nan 0.000 0.454 7 K N 7.404 127.802 120.400 -0.002 0.000 2.273 7 K HA 0.429 4.749 4.320 -0.000 0.000 0.287 7 K C -0.905 175.694 176.600 -0.003 0.000 1.089 7 K CA -0.284 56.002 56.287 -0.000 0.000 0.909 7 K CB 1.639 34.139 32.500 -0.000 0.000 1.123 7 K HN 0.749 nan 8.250 nan 0.000 0.473 8 L N 5.215 126.438 121.223 0.001 0.000 2.283 8 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 8 L C 0.218 177.093 176.870 0.008 0.000 1.033 8 L CA -0.351 54.489 54.840 -0.000 0.000 0.848 8 L CB 0.507 42.566 42.059 0.001 0.000 1.226 8 L HN 0.365 nan 8.230 nan 0.000 0.429 9 R N 2.352 122.851 120.500 -0.002 0.000 2.691 9 R HA 0.911 5.251 4.340 -0.000 0.000 0.259 9 R C -0.201 176.089 176.300 -0.016 0.000 1.048 9 R CA -0.828 55.276 56.100 0.006 0.000 1.086 9 R CB 1.774 32.063 30.300 -0.018 0.000 1.166 9 R HN 0.627 nan 8.270 nan 0.000 0.526 10 G N -0.611 108.188 108.800 -0.000 0.000 2.356 10 G HA2 0.218 4.178 3.960 -0.000 0.000 0.294 10 G HA3 0.218 4.178 3.960 -0.000 0.000 0.294 10 G C -0.637 174.309 174.900 0.078 0.000 1.423 10 G CA -0.796 44.282 45.100 -0.037 0.000 0.806 10 G HN 0.510 nan 8.290 nan 0.000 0.527 11 F N -0.594 119.372 119.950 0.027 0.000 2.220 11 F HA 0.191 4.719 4.527 0.000 0.000 0.290 11 F C 1.236 177.041 175.800 0.008 0.000 1.080 11 F CA 0.211 58.187 58.000 -0.039 0.000 1.318 11 F CB 0.634 39.614 39.000 -0.033 0.000 1.063 11 F HN 0.294 nan 8.300 nan 0.000 0.498 12 D N 0.145 120.727 120.400 0.303 0.000 2.277 12 D HA -0.007 4.633 4.640 -0.000 0.000 0.249 12 D C 0.564 177.098 176.300 0.390 0.000 1.134 12 D CA -0.176 54.002 54.000 0.296 0.000 0.863 12 D CB 0.496 41.407 40.800 0.186 0.000 1.143 12 D HN 0.213 nan 8.370 nan 0.000 0.458 13 H N 2.756 122.010 119.070 0.306 0.000 2.669 13 H HA 0.199 4.755 4.556 -0.000 0.000 0.297 13 H C -0.106 175.255 175.328 0.054 0.000 1.071 13 H CA 0.188 56.322 56.048 0.143 0.000 1.182 13 H CB 0.128 29.884 29.762 -0.010 0.000 1.343 13 H HN 0.372 nan 8.280 nan 0.000 0.582 14 K N -0.283 120.054 120.400 -0.104 0.000 2.410 14 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 14 K C 2.067 178.635 176.600 -0.053 0.000 1.268 14 K CA 0.849 57.032 56.287 -0.173 0.000 0.896 14 K CB 0.419 32.825 32.500 -0.158 0.000 1.401 14 K HN 0.270 nan 8.250 nan 0.000 0.479 15 T N 2.019 116.577 114.554 0.006 0.000 2.668 15 T HA -0.080 4.270 4.350 -0.000 0.000 0.258 15 T C 1.897 176.609 174.700 0.020 0.000 1.051 15 T CA 0.697 62.806 62.100 0.016 0.000 1.155 15 T CB -0.568 68.320 68.868 0.035 0.000 0.864 15 T HN 0.032 nan 8.240 nan 0.000 0.413 16 L N 2.399 123.652 121.223 0.050 0.000 1.997 16 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 16 L C 2.180 179.065 176.870 0.024 0.000 1.074 16 L CA 3.087 57.955 54.840 0.047 0.000 0.763 16 L CB -1.629 40.487 42.059 0.096 0.000 0.890 16 L HN 0.395 nan 8.230 nan 0.000 0.434 17 D N -0.349 120.061 120.400 0.017 0.000 2.156 17 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 17 D C 2.053 178.339 176.300 -0.022 0.000 0.998 17 D CA 2.452 56.443 54.000 -0.016 0.000 0.842 17 D CB -0.117 40.651 40.800 -0.053 0.000 0.974 17 D HN 0.488 nan 8.370 nan 0.000 0.447 18 A N 0.159 122.960 122.820 -0.031 0.000 1.834 18 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 18 A C 2.462 180.036 177.584 -0.016 0.000 1.203 18 A CA 3.564 55.584 52.037 -0.027 0.000 0.621 18 A CB -1.633 17.348 19.000 -0.032 0.000 0.841 18 A HN 0.492 nan 8.150 nan 0.000 0.446 19 S N 0.588 116.282 115.700 -0.011 0.000 2.399 19 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 19 S C 2.060 176.656 174.600 -0.006 0.000 1.063 19 S CA 2.415 60.611 58.200 -0.007 0.000 1.070 19 S CB -1.139 62.059 63.200 -0.003 0.000 0.904 19 S HN 1.374 nan 8.310 nan 0.000 0.456 20 A N 1.134 123.951 122.820 -0.005 0.000 1.986 20 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 20 A C 2.242 179.822 177.584 -0.007 0.000 1.171 20 A CA 1.841 53.875 52.037 -0.005 0.000 0.640 20 A CB -0.964 18.034 19.000 -0.003 0.000 0.811 20 A HN 0.752 nan 8.150 nan 0.000 0.451 21 Q N -1.022 118.773 119.800 -0.009 0.000 2.482 21 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 21 Q C 1.781 177.776 176.000 -0.008 0.000 0.961 21 Q CA 0.524 56.322 55.803 -0.009 0.000 0.945 21 Q CB 0.047 28.778 28.738 -0.012 0.000 1.012 21 Q HN 0.508 nan 8.270 nan 0.000 0.515 22 K N 0.402 120.797 120.400 -0.007 0.000 2.262 22 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 22 K C 1.315 177.912 176.600 -0.006 0.000 1.049 22 K CA 0.584 56.867 56.287 -0.006 0.000 0.979 22 K CB 0.218 32.714 32.500 -0.006 0.000 0.773 22 K HN 0.323 nan 8.250 nan 0.000 0.474 23 I N 0.840 121.407 120.570 -0.006 0.000 3.419 23 I HA -0.115 4.055 4.170 -0.000 0.000 0.286 23 I C 1.728 177.843 176.117 -0.005 0.000 1.268 23 I CA 0.096 61.393 61.300 -0.005 0.000 1.414 23 I CB 0.349 38.346 38.000 -0.005 0.000 1.074 23 I HN -0.199 nan 8.210 nan 0.000 0.457 24 V N 0.862 120.773 119.914 -0.005 0.000 2.667 24 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 24 V C 1.854 177.945 176.094 -0.005 0.000 1.065 24 V CA 1.623 63.920 62.300 -0.005 0.000 1.083 24 V CB -0.467 31.352 31.823 -0.006 0.000 0.692 24 V HN 0.461 nan 8.190 nan 0.000 0.468 25 E N 0.253 120.450 120.200 -0.005 0.000 2.413 25 E HA 0.278 4.628 4.350 -0.000 0.000 0.203 25 E C 1.650 178.248 176.600 -0.004 0.000 0.957 25 E CA 0.575 56.973 56.400 -0.005 0.000 0.950 25 E CB 0.086 29.783 29.700 -0.005 0.000 0.957 25 E HN 0.447 nan 8.360 nan 0.000 0.497 26 A N 0.842 123.659 122.820 -0.004 0.000 2.324 26 A HA 0.424 4.744 4.320 -0.000 0.000 0.240 26 A C 1.277 178.859 177.584 -0.003 0.000 1.347 26 A CA 0.812 52.846 52.037 -0.004 0.000 1.036 26 A CB -0.462 18.535 19.000 -0.004 0.000 0.917 26 A HN 0.251 nan 8.150 nan 0.000 0.519 27 A N -0.873 121.945 122.820 -0.003 0.000 1.857 27 A HA 0.203 4.523 4.320 -0.000 0.000 0.198 27 A C 1.833 179.415 177.584 -0.003 0.000 1.775 27 A CA 0.168 52.203 52.037 -0.003 0.000 1.281 27 A CB 0.059 19.057 19.000 -0.003 0.000 1.355 27 A HN 0.378 nan 8.150 nan 0.000 0.417 28 R N 0.170 120.668 120.500 -0.003 0.000 2.115 28 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 28 R C 2.137 178.436 176.300 -0.003 0.000 1.100 28 R CA 1.378 57.477 56.100 -0.003 0.000 0.980 28 R CB -0.111 30.188 30.300 -0.003 0.000 0.875 28 R HN 0.441 nan 8.270 nan 0.000 0.445 29 R N 1.154 121.652 120.500 -0.003 0.000 2.300 29 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 29 R C 0.761 177.059 176.300 -0.002 0.000 0.920 29 R CA 0.944 57.042 56.100 -0.003 0.000 1.046 29 R CB 0.404 30.703 30.300 -0.003 0.000 0.984 29 R HN 0.145 nan 8.270 nan 0.000 0.493 30 S N -1.597 114.101 115.700 -0.002 0.000 2.602 30 S HA 0.435 4.905 4.470 -0.000 0.000 0.240 30 S C 0.563 175.162 174.600 -0.002 0.000 0.992 30 S CA -0.108 58.091 58.200 -0.002 0.000 0.971 30 S CB 1.237 64.435 63.200 -0.002 0.000 0.855 30 S HN 0.501 nan 8.310 nan 0.000 0.481 31 G N 1.473 110.272 108.800 -0.002 0.000 2.178 31 G HA2 0.334 4.294 3.960 -0.000 0.000 0.147 31 G HA3 0.334 4.294 3.960 -0.000 0.000 0.147 31 G C 0.185 175.084 174.900 -0.002 0.000 1.245 31 G CA -0.168 44.931 45.100 -0.002 0.000 1.275 31 G HN 1.178 nan 8.290 nan 0.000 0.491 32 A N -0.030 122.789 122.820 -0.002 0.000 2.611 32 A HA 0.393 4.713 4.320 -0.000 0.000 0.259 32 A C 0.713 178.295 177.584 -0.002 0.000 1.177 32 A CA 1.672 53.708 52.037 -0.002 0.000 0.906 32 A CB -0.367 18.632 19.000 -0.002 0.000 1.095 32 A HN 0.849 nan 8.150 nan 0.000 0.530 33 Q N -1.372 118.427 119.800 -0.002 0.000 2.222 33 Q HA 0.574 4.914 4.340 -0.000 0.000 0.252 33 Q C -0.839 175.159 176.000 -0.002 0.000 0.926 33 Q CA -0.652 55.150 55.803 -0.002 0.000 0.899 33 Q CB 1.711 30.448 28.738 -0.002 0.000 1.250 33 Q HN 0.512 nan 8.270 nan 0.000 0.441 34 V N 0.670 120.583 119.914 -0.002 0.000 3.046 34 V HA 0.475 4.595 4.120 -0.000 0.000 0.316 34 V C -0.544 175.548 176.094 -0.003 0.000 1.104 34 V CA -0.829 61.470 62.300 -0.003 0.000 1.006 34 V CB 2.182 34.003 31.823 -0.003 0.000 1.058 34 V HN 0.907 nan 8.190 nan 0.000 0.440 35 S N 0.791 116.490 115.700 -0.003 0.000 2.566 35 S HA 0.628 5.098 4.470 -0.000 0.000 0.324 35 S C 0.263 174.861 174.600 -0.003 0.000 1.081 35 S CA -0.220 57.978 58.200 -0.003 0.000 1.105 35 S CB 0.889 64.088 63.200 -0.002 0.000 0.981 35 S HN 1.453 nan 8.310 nan 0.000 0.464 36 G N 3.663 112.460 108.800 -0.004 0.000 2.497 36 G HA2 0.191 4.151 3.960 -0.000 0.000 0.228 36 G HA3 0.191 4.151 3.960 -0.000 0.000 0.228 36 G C -2.611 172.285 174.900 -0.005 0.000 1.190 36 G CA -0.753 44.344 45.100 -0.005 0.000 0.857 36 G HN 0.587 nan 8.290 nan 0.000 0.526 37 P HA 0.035 nan 4.420 nan 0.000 0.256 37 P C 0.421 177.717 177.300 -0.007 0.000 1.189 37 P CA 0.384 63.480 63.100 -0.006 0.000 0.808 37 P CB -0.018 31.676 31.700 -0.009 0.000 0.793 38 I N 3.271 123.839 120.570 -0.004 0.000 2.352 38 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 38 I C -2.346 173.769 176.117 -0.004 0.000 1.036 38 I CA -2.876 58.422 61.300 -0.004 0.000 1.336 38 I CB 1.353 39.352 38.000 -0.002 0.000 1.407 38 I HN 0.118 nan 8.210 nan 0.000 0.497 39 P HA 0.273 nan 4.420 nan 0.000 0.288 39 P C -0.548 176.751 177.300 -0.002 0.000 1.363 39 P CA -0.373 62.721 63.100 -0.010 0.000 0.837 39 P CB 1.107 32.792 31.700 -0.025 0.000 0.981 40 L N 3.775 125.003 121.223 0.009 0.000 2.375 40 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 40 L C -2.068 174.817 176.870 0.025 0.000 1.107 40 L CA -2.644 52.205 54.840 0.015 0.000 0.806 40 L CB -0.367 41.703 42.059 0.018 0.000 1.146 40 L HN 0.151 nan 8.230 nan 0.000 0.447 41 P HA -0.068 nan 4.420 nan 0.000 0.261 41 P C -0.149 177.185 177.300 0.056 0.000 1.158 41 P CA 0.239 63.359 63.100 0.033 0.000 0.758 41 P CB 0.169 31.883 31.700 0.024 0.000 0.763 42 T N 4.012 118.615 114.554 0.080 0.000 2.795 42 T HA 0.142 4.492 4.350 -0.000 0.000 0.314 42 T C 0.824 175.568 174.700 0.074 0.000 1.069 42 T CA -0.190 61.985 62.100 0.125 0.000 1.071 42 T CB 0.242 69.216 68.868 0.177 0.000 0.988 42 T HN 0.316 nan 8.240 nan 0.000 0.543 43 R N 1.876 122.418 120.500 0.070 0.000 2.443 43 R HA 0.343 4.683 4.340 -0.000 0.000 0.287 43 R C -0.933 175.387 176.300 0.032 0.000 1.425 43 R CA -0.357 55.771 56.100 0.047 0.000 1.300 43 R CB 0.603 30.935 30.300 0.053 0.000 1.129 43 R HN 0.377 nan 8.270 nan 0.000 0.577 44 V N 2.643 122.560 119.914 0.005 0.000 2.811 44 V HA 0.218 4.338 4.120 -0.000 0.000 0.302 44 V C 1.304 177.383 176.094 -0.026 0.000 1.063 44 V CA -0.171 62.109 62.300 -0.033 0.000 1.088 44 V CB 0.930 32.717 31.823 -0.060 0.000 0.982 44 V HN 0.436 nan 8.190 nan 0.000 0.485 45 R N 2.590 123.055 120.500 -0.057 0.000 2.772 45 R HA 0.305 4.645 4.340 -0.000 0.000 0.358 45 R C 0.398 176.610 176.300 -0.146 0.000 1.143 45 R CA -0.356 55.734 56.100 -0.016 0.000 1.153 45 R CB 0.340 30.680 30.300 0.067 0.000 1.329 45 R HN 0.739 nan 8.270 nan 0.000 0.615 46 R N 0.370 120.729 120.500 -0.234 0.000 3.073 46 R HA 0.149 4.489 4.340 -0.000 0.000 0.290 46 R C -0.244 175.842 176.300 -0.356 0.000 1.130 46 R CA 0.655 56.483 56.100 -0.454 0.000 1.186 46 R CB 0.173 30.314 30.300 -0.266 0.000 1.166 46 R HN 0.070 nan 8.270 nan 0.000 0.563 47 F N -4.104 115.875 119.950 0.049 0.000 2.656 47 F HA 0.196 4.723 4.527 -0.000 0.000 0.317 47 F C -1.140 174.684 175.800 0.040 0.000 1.016 47 F CA -1.156 56.875 58.000 0.051 0.000 1.097 47 F CB -0.273 38.765 39.000 0.064 0.000 1.360 47 F HN 0.238 nan 8.300 nan 0.000 0.593 48 T N 2.650 117.351 114.554 0.245 0.000 2.882 48 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 48 T C -0.758 173.983 174.700 0.068 0.000 1.014 48 T CA -0.495 61.690 62.100 0.142 0.000 1.049 48 T CB 1.820 70.747 68.868 0.097 0.000 1.001 48 T HN 1.280 nan 8.240 nan 0.000 0.525 49 V N 3.767 123.649 119.914 -0.054 0.000 2.851 49 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 49 V C -1.142 174.894 176.094 -0.097 0.000 1.330 49 V CA -1.239 61.028 62.300 -0.055 0.000 0.944 49 V CB 1.449 33.257 31.823 -0.025 0.000 1.090 49 V HN 0.855 nan 8.190 nan 0.000 0.436 50 I N 4.521 125.053 120.570 -0.064 0.000 2.683 50 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 50 I C 1.063 177.165 176.117 -0.026 0.000 1.175 50 I CA 0.198 61.466 61.300 -0.053 0.000 1.429 50 I CB -0.210 37.771 38.000 -0.033 0.000 1.371 50 I HN 0.792 nan 8.210 nan 0.000 0.569 51 R N 4.570 125.059 120.500 -0.019 0.000 1.419 51 R HA 0.202 4.542 4.340 -0.000 0.000 0.062 51 R C 0.806 177.142 176.300 0.059 0.000 0.448 51 R CA 0.324 56.434 56.100 0.016 0.000 2.080 51 R CB -0.986 29.322 30.300 0.014 0.000 0.473 51 R HN 0.967 nan 8.270 nan 0.000 0.770 52 G N 1.805 110.660 108.800 0.091 0.000 2.946 52 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.333 52 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.333 52 G C -1.287 173.697 174.900 0.141 0.000 0.155 52 G CA -0.130 45.062 45.100 0.152 0.000 1.247 52 G HN 0.469 nan 8.290 nan 0.000 0.506 53 P HA -0.088 nan 4.420 nan 0.000 0.219 53 P C 1.399 178.819 177.300 0.200 0.000 1.150 53 P CA 1.010 64.195 63.100 0.142 0.000 0.814 53 P CB 0.203 31.979 31.700 0.128 0.000 0.787 54 F N 2.016 121.975 119.950 0.015 0.000 2.202 54 F HA 0.211 4.738 4.527 -0.000 0.000 0.266 54 F C 0.771 176.501 175.800 -0.117 0.000 1.173 54 F CA 0.740 58.711 58.000 -0.048 0.000 1.075 54 F CB -0.063 38.902 39.000 -0.059 0.000 1.046 54 F HN -0.210 nan 8.300 nan 0.000 0.531 55 K N 0.350 120.567 120.400 -0.305 0.000 2.690 55 K HA 0.206 4.526 4.320 -0.000 0.000 0.305 55 K C -1.859 174.373 176.600 -0.614 0.000 1.200 55 K CA -0.511 55.507 56.287 -0.448 0.000 1.071 55 K CB 0.076 32.230 32.500 -0.578 0.000 1.366 55 K HN 0.402 nan 8.250 nan 0.000 0.513 56 H N 2.883 121.942 119.070 -0.018 0.000 2.823 56 H HA 0.148 4.704 4.556 -0.000 0.000 0.222 56 H C -0.049 175.262 175.328 -0.028 0.000 1.414 56 H CA -0.738 55.306 56.048 -0.007 0.000 1.289 56 H CB 0.951 30.722 29.762 0.014 0.000 1.970 56 H HN 0.452 nan 8.280 nan 0.000 0.517 57 K N 1.015 121.417 120.400 0.004 0.000 2.674 57 K HA -0.138 4.182 4.320 -0.000 0.000 0.195 57 K C -0.036 176.557 176.600 -0.013 0.000 1.041 57 K CA 1.103 57.379 56.287 -0.018 0.000 0.920 57 K CB -0.123 32.352 32.500 -0.042 0.000 0.772 57 K HN 0.589 nan 8.250 nan 0.000 0.503 58 D N -1.887 118.517 120.400 0.007 0.000 2.837 58 D HA 0.026 4.666 4.640 -0.000 0.000 0.294 58 D C -0.369 175.913 176.300 -0.030 0.000 1.158 58 D CA 0.035 54.024 54.000 -0.019 0.000 1.073 58 D CB 0.514 41.308 40.800 -0.011 0.000 1.419 58 D HN -0.066 nan 8.370 nan 0.000 0.584 59 S N -0.086 115.585 115.700 -0.048 0.000 3.367 59 S HA -0.293 4.177 4.470 -0.000 0.000 0.375 59 S C 0.509 175.064 174.600 -0.074 0.000 0.962 59 S CA 0.930 59.095 58.200 -0.059 0.000 1.229 59 S CB -1.465 61.712 63.200 -0.039 0.000 0.905 59 S HN 0.454 nan 8.310 nan 0.000 0.482 60 R N 0.885 121.314 120.500 -0.117 0.000 2.743 60 R HA 0.619 4.959 4.340 -0.000 0.000 0.167 60 R C 0.457 176.647 176.300 -0.184 0.000 0.873 60 R CA -0.272 55.744 56.100 -0.140 0.000 1.366 60 R CB 0.127 30.322 30.300 -0.176 0.000 0.940 60 R HN 0.668 nan 8.270 nan 0.000 0.545 61 E N 0.819 120.869 120.200 -0.251 0.000 2.415 61 E HA 0.122 4.472 4.350 -0.000 0.000 0.302 61 E C -1.553 174.793 176.600 -0.422 0.000 0.907 61 E CA -0.427 55.812 56.400 -0.269 0.000 0.798 61 E CB 0.868 30.458 29.700 -0.183 0.000 1.315 61 E HN 0.752 nan 8.360 nan 0.000 0.396 62 H N 2.304 121.138 119.070 -0.393 0.000 2.533 62 H HA 0.603 5.159 4.556 0.000 0.000 0.343 62 H C -0.736 174.311 175.328 -0.468 0.000 1.160 62 H CA -0.994 54.792 56.048 -0.436 0.000 1.218 62 H CB 1.055 30.702 29.762 -0.192 0.000 1.566 62 H HN 0.128 nan 8.280 nan 0.000 0.522 63 F N -0.089 119.860 119.950 -0.001 0.000 2.611 63 F HA 0.360 4.887 4.527 -0.000 0.000 0.374 63 F C 0.231 175.715 175.800 -0.526 0.000 1.110 63 F CA -1.119 56.741 58.000 -0.234 0.000 1.090 63 F CB 1.397 40.312 39.000 -0.142 0.000 1.388 63 F HN 0.759 nan 8.300 nan 0.000 0.501 64 E N -0.070 119.978 120.200 -0.254 0.000 2.390 64 E HA 0.624 4.974 4.350 -0.000 0.000 0.277 64 E C -2.058 174.336 176.600 -0.343 0.000 0.939 64 E CA -1.037 55.151 56.400 -0.355 0.000 0.769 64 E CB 2.542 32.105 29.700 -0.228 0.000 1.251 64 E HN 0.453 nan 8.360 nan 0.000 0.450 65 L N 1.707 122.743 121.223 -0.312 0.000 2.489 65 L HA 0.380 4.720 4.340 -0.000 0.000 0.257 65 L C -1.195 175.542 176.870 -0.222 0.000 1.215 65 L CA -0.263 54.397 54.840 -0.300 0.000 0.915 65 L CB 0.896 42.837 42.059 -0.196 0.000 1.146 65 L HN 0.557 nan 8.230 nan 0.000 0.494 66 R N 2.078 122.421 120.500 -0.261 0.000 2.351 66 R HA 0.243 4.583 4.340 -0.000 0.000 0.321 66 R C -0.098 176.094 176.300 -0.179 0.000 1.182 66 R CA -0.048 55.914 56.100 -0.229 0.000 1.011 66 R CB 0.055 30.159 30.300 -0.327 0.000 1.048 66 R HN 0.454 nan 8.270 nan 0.000 0.490 67 T N 3.477 118.055 114.554 0.040 0.000 2.738 67 T HA 0.072 4.422 4.350 -0.000 0.000 0.294 67 T C 0.028 174.801 174.700 0.121 0.000 0.914 67 T CA -0.131 62.082 62.100 0.189 0.000 1.052 67 T CB -0.127 68.861 68.868 0.200 0.000 0.897 67 T HN 0.458 nan 8.240 nan 0.000 0.522 68 H N 3.328 122.485 119.070 0.147 0.000 2.603 68 H HA 0.397 4.953 4.556 -0.000 0.000 0.370 68 H C 0.355 175.713 175.328 0.050 0.000 1.225 68 H CA -0.868 55.232 56.048 0.087 0.000 1.410 68 H CB 0.722 30.546 29.762 0.104 0.000 1.495 68 H HN 0.459 nan 8.280 nan 0.000 0.602 69 N N 1.338 120.144 118.700 0.177 0.000 2.324 69 N HA 0.299 5.039 4.740 -0.000 0.000 0.285 69 N C -1.249 174.287 175.510 0.042 0.000 1.076 69 N CA -0.732 52.368 53.050 0.083 0.000 0.864 69 N CB 2.918 41.444 38.487 0.064 0.000 1.632 69 N HN 0.504 nan 8.380 nan 0.000 0.478 70 R N 1.352 121.868 120.500 0.027 0.000 2.518 70 R HA 0.394 4.734 4.340 -0.000 0.000 0.287 70 R C -1.740 174.564 176.300 0.007 0.000 1.135 70 R CA -0.599 55.507 56.100 0.010 0.000 0.967 70 R CB 1.060 31.362 30.300 0.004 0.000 1.212 70 R HN 0.484 nan 8.270 nan 0.000 0.422 71 L N 4.804 126.030 121.223 0.004 0.000 2.334 71 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 71 L C -1.260 175.610 176.870 0.000 0.000 1.036 71 L CA -0.419 54.423 54.840 0.003 0.000 0.807 71 L CB 2.033 44.094 42.059 0.004 0.000 1.231 71 L HN 0.434 nan 8.230 nan 0.000 0.438 72 V N 2.769 122.682 119.914 -0.001 0.000 3.012 72 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 72 V C -1.179 174.914 176.094 -0.002 0.000 1.166 72 V CA -0.894 61.405 62.300 -0.002 0.000 0.974 72 V CB 2.096 33.918 31.823 -0.003 0.000 1.040 72 V HN 0.716 nan 8.190 nan 0.000 0.428 73 D N 1.883 122.282 120.400 -0.002 0.000 2.533 73 D HA 0.777 5.417 4.640 -0.000 0.000 0.247 73 D C -0.902 175.397 176.300 -0.002 0.000 1.056 73 D CA -0.206 53.793 54.000 -0.002 0.000 1.054 73 D CB 2.632 43.431 40.800 -0.001 0.000 1.400 73 D HN 0.667 nan 8.370 nan 0.000 0.533 74 I N -0.986 119.583 120.570 -0.002 0.000 2.644 74 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 74 I C 0.936 177.052 176.117 -0.002 0.000 1.180 74 I CA -0.907 60.392 61.300 -0.002 0.000 1.040 74 I CB 2.098 40.096 38.000 -0.002 0.000 1.255 74 I HN 0.377 nan 8.210 nan 0.000 0.422 75 I N 2.176 122.745 120.570 -0.002 0.000 2.244 75 I HA 0.144 4.314 4.170 -0.000 0.000 0.231 75 I C 0.845 176.962 176.117 -0.001 0.000 1.065 75 I CA 0.834 62.133 61.300 -0.001 0.000 1.358 75 I CB -0.221 37.778 38.000 -0.001 0.000 1.130 75 I HN 0.724 nan 8.210 nan 0.000 0.411 76 N N 3.320 122.019 118.700 -0.001 0.000 2.521 76 N HA 0.292 5.032 4.740 -0.000 0.000 0.236 76 N C -2.494 173.015 175.510 -0.001 0.000 1.067 76 N CA -2.489 50.560 53.050 -0.001 0.000 0.939 76 N CB 0.501 38.987 38.487 -0.001 0.000 1.201 76 N HN 0.204 nan 8.380 nan 0.000 0.511 77 P HA 0.058 nan 4.420 nan 0.000 0.268 77 P C -0.692 176.607 177.300 -0.002 0.000 1.485 77 P CA -0.179 62.920 63.100 -0.002 0.000 1.102 77 P CB -0.024 31.675 31.700 -0.002 0.000 1.501 78 N N 4.215 122.914 118.700 -0.002 0.000 2.465 78 N HA 0.183 4.923 4.740 -0.000 0.000 0.294 78 N C 0.899 176.408 175.510 -0.002 0.000 1.333 78 N CA -0.415 52.634 53.050 -0.002 0.000 0.932 78 N CB 0.561 39.047 38.487 -0.002 0.000 1.092 78 N HN 0.040 nan 8.380 nan 0.000 0.519 79 R N -0.709 119.790 120.500 -0.002 0.000 2.237 79 R HA 0.183 4.523 4.340 -0.000 0.000 0.195 79 R C 1.762 178.061 176.300 -0.002 0.000 0.956 79 R CA 0.104 56.203 56.100 -0.002 0.000 1.029 79 R CB -0.318 29.981 30.300 -0.001 0.000 0.972 79 R HN 0.554 nan 8.270 nan 0.000 0.493 80 K N 0.924 121.322 120.400 -0.002 0.000 2.283 80 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 80 K C 1.539 178.138 176.600 -0.002 0.000 1.048 80 K CA 1.658 57.944 56.287 -0.002 0.000 0.948 80 K CB 0.266 32.765 32.500 -0.002 0.000 0.742 80 K HN 0.294 nan 8.250 nan 0.000 0.458 81 T N -0.542 114.011 114.554 -0.002 0.000 2.818 81 T HA -0.001 4.349 4.350 -0.000 0.000 0.246 81 T C 1.960 176.659 174.700 -0.003 0.000 1.036 81 T CA 0.174 62.272 62.100 -0.002 0.000 1.160 81 T CB -0.300 68.567 68.868 -0.002 0.000 0.869 81 T HN -0.081 nan 8.240 nan 0.000 0.419 82 I N 2.391 122.960 120.570 -0.002 0.000 2.367 82 I HA -0.190 3.980 4.170 -0.000 0.000 0.256 82 I C 2.435 178.550 176.117 -0.003 0.000 1.132 82 I CA 1.727 63.026 61.300 -0.003 0.000 1.397 82 I CB -1.088 36.911 38.000 -0.002 0.000 1.074 82 I HN 0.563 nan 8.210 nan 0.000 0.435 83 E N 0.416 120.615 120.200 -0.002 0.000 2.166 83 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 83 E C 2.077 178.676 176.600 -0.003 0.000 0.967 83 E CA 0.222 56.621 56.400 -0.002 0.000 0.840 83 E CB 0.094 29.793 29.700 -0.002 0.000 0.795 83 E HN 0.248 nan 8.360 nan 0.000 0.470 84 Q N 0.319 120.117 119.800 -0.003 0.000 2.368 84 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 84 Q C 1.238 177.236 176.000 -0.003 0.000 0.982 84 Q CA 1.395 57.197 55.803 -0.003 0.000 0.884 84 Q CB 0.200 28.936 28.738 -0.003 0.000 0.933 84 Q HN 0.401 nan 8.270 nan 0.000 0.460 85 L N -3.039 118.182 121.223 -0.003 0.000 3.147 85 L HA 0.178 4.518 4.340 -0.000 0.000 0.166 85 L C 1.748 178.615 176.870 -0.004 0.000 1.146 85 L CA 0.363 55.201 54.840 -0.004 0.000 0.858 85 L CB -0.884 41.173 42.059 -0.004 0.000 1.500 85 L HN 0.114 nan 8.230 nan 0.000 0.547 86 M N 1.609 121.207 119.600 -0.004 0.000 2.492 86 M HA -0.320 4.160 4.480 -0.000 0.000 0.253 86 M C 1.771 178.068 176.300 -0.004 0.000 1.038 86 M CA 3.156 58.453 55.300 -0.004 0.000 1.046 86 M CB -0.930 31.668 32.600 -0.003 0.000 1.330 86 M HN 0.520 nan 8.290 nan 0.000 0.440 87 T N -3.153 111.399 114.554 -0.004 0.000 3.001 87 T HA 0.263 4.613 4.350 -0.000 0.000 0.251 87 T C 0.632 175.330 174.700 -0.004 0.000 1.040 87 T CA 0.061 62.158 62.100 -0.004 0.000 0.985 87 T CB -0.155 68.711 68.868 -0.003 0.000 1.011 87 T HN 0.294 nan 8.240 nan 0.000 0.509 88 L N 3.676 124.897 121.223 -0.004 0.000 2.648 88 L HA 0.380 4.720 4.340 -0.000 0.000 0.238 88 L C -0.969 175.898 176.870 -0.004 0.000 1.316 88 L CA -0.593 54.245 54.840 -0.004 0.000 1.241 88 L CB -0.906 41.151 42.059 -0.003 0.000 1.499 88 L HN 0.088 nan 8.230 nan 0.000 0.411 89 D N 2.389 122.786 120.400 -0.005 0.000 2.313 89 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 89 D C 0.026 176.323 176.300 -0.005 0.000 1.094 89 D CA -0.083 53.914 54.000 -0.005 0.000 0.925 89 D CB 2.062 42.858 40.800 -0.006 0.000 1.188 89 D HN 0.224 nan 8.370 nan 0.000 0.430 90 L N 0.728 121.948 121.223 -0.005 0.000 3.293 90 L HA 0.172 4.512 4.340 -0.000 0.000 0.345 90 L C -2.300 174.567 176.870 -0.005 0.000 1.311 90 L CA -0.944 53.893 54.840 -0.004 0.000 0.846 90 L CB 0.249 42.306 42.059 -0.004 0.000 1.293 90 L HN 0.202 nan 8.230 nan 0.000 0.601 91 P HA 0.219 nan 4.420 nan 0.000 0.282 91 P C 0.666 177.963 177.300 -0.006 0.000 1.262 91 P CA 0.010 63.105 63.100 -0.008 0.000 0.773 91 P CB 2.296 33.987 31.700 -0.013 0.000 0.879 92 T N 1.500 116.053 114.554 -0.002 0.000 2.781 92 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 92 T C 1.259 175.961 174.700 0.003 0.000 1.039 92 T CA 1.716 63.818 62.100 0.003 0.000 1.147 92 T CB -0.533 68.341 68.868 0.009 0.000 0.865 92 T HN 0.560 nan 8.240 nan 0.000 0.423 93 G N 0.589 109.390 108.800 0.001 0.000 4.162 93 G HA2 0.432 4.392 3.960 -0.000 0.000 0.252 93 G HA3 0.432 4.392 3.960 -0.000 0.000 0.252 93 G C -0.227 174.650 174.900 -0.038 0.000 1.064 93 G CA -0.134 44.962 45.100 -0.006 0.000 0.850 93 G HN 0.459 nan 8.290 nan 0.000 0.454 94 V N 0.687 120.584 119.914 -0.028 0.000 2.785 94 V HA 0.576 4.696 4.120 -0.000 0.000 0.300 94 V C -0.103 175.958 176.094 -0.056 0.000 1.062 94 V CA -0.583 61.694 62.300 -0.039 0.000 1.029 94 V CB 1.812 33.629 31.823 -0.010 0.000 1.024 94 V HN 0.236 nan 8.190 nan 0.000 0.477 95 E N 3.322 123.480 120.200 -0.069 0.000 2.199 95 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 95 E C -1.090 175.486 176.600 -0.040 0.000 0.899 95 E CA -0.604 55.757 56.400 -0.065 0.000 0.772 95 E CB 1.281 30.923 29.700 -0.098 0.000 1.155 95 E HN 0.540 nan 8.360 nan 0.000 0.408 96 I N 0.872 121.424 120.570 -0.031 0.000 2.569 96 I HA 0.664 4.834 4.170 -0.000 0.000 0.296 96 I C -0.579 175.527 176.117 -0.018 0.000 1.028 96 I CA -0.806 60.482 61.300 -0.020 0.000 1.082 96 I CB 1.685 39.676 38.000 -0.015 0.000 1.264 96 I HN 0.422 nan 8.210 nan 0.000 0.429 97 E N 4.728 124.920 120.200 -0.014 0.000 2.278 97 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 97 E C -1.676 174.919 176.600 -0.007 0.000 0.890 97 E CA -0.526 55.868 56.400 -0.011 0.000 0.770 97 E CB 3.147 32.840 29.700 -0.011 0.000 1.212 97 E HN 0.575 nan 8.360 nan 0.000 0.415 98 I N 3.138 123.704 120.570 -0.006 0.000 2.533 98 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 98 I C -0.299 175.815 176.117 -0.004 0.000 1.056 98 I CA -0.460 60.837 61.300 -0.005 0.000 1.057 98 I CB 1.396 39.393 38.000 -0.005 0.000 1.240 98 I HN 0.170 nan 8.210 nan 0.000 0.423 99 K N 3.286 123.684 120.400 -0.003 0.000 2.399 99 K HA 0.930 5.250 4.320 -0.000 0.000 0.260 99 K C -0.875 175.724 176.600 -0.002 0.000 1.049 99 K CA -0.844 55.442 56.287 -0.002 0.000 0.890 99 K CB 2.321 34.820 32.500 -0.001 0.000 1.430 99 K HN 0.678 nan 8.250 nan 0.000 0.459 100 T N -3.930 110.624 114.554 -0.001 0.000 2.749 100 T HA 0.801 5.151 4.350 -0.000 0.000 0.310 100 T C -0.468 174.231 174.700 -0.000 0.000 1.496 100 T CA -0.487 61.612 62.100 -0.001 0.000 1.006 100 T CB 1.026 69.893 68.868 -0.001 0.000 1.457 100 T HN 0.820 nan 8.240 nan 0.000 0.497 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556