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 2wrn_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 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 3.825 124.396 120.570 0.002 0.000 2.741 4 I HA -0.044 4.126 4.170 0.000 0.000 0.288 4 I C 0.329 176.448 176.117 0.003 0.000 1.192 4 I CA 0.789 62.090 61.300 0.003 0.000 1.426 4 I CB 0.072 38.073 38.000 0.002 0.000 1.367 4 I HN 0.104 nan 8.210 nan 0.000 0.563 5 R N 8.411 128.914 120.500 0.004 0.000 2.343 5 R HA 0.615 4.955 4.340 0.000 0.000 0.320 5 R C -1.076 175.227 176.300 0.005 0.000 0.956 5 R CA -0.642 55.462 56.100 0.005 0.000 0.836 5 R CB 0.776 31.079 30.300 0.006 0.000 1.151 5 R HN 0.703 nan 8.270 nan 0.000 0.450 6 I N 1.009 121.583 120.570 0.006 0.000 2.378 6 I HA 0.514 4.684 4.170 0.000 0.000 0.291 6 I C -0.805 175.318 176.117 0.010 0.000 0.992 6 I CA -0.906 60.398 61.300 0.006 0.000 1.154 6 I CB 1.825 39.828 38.000 0.005 0.000 1.315 6 I HN 0.410 nan 8.210 nan 0.000 0.448 7 K N 5.800 126.206 120.400 0.010 0.000 2.156 7 K HA 0.809 5.129 4.320 0.000 0.000 0.254 7 K C -1.430 175.178 176.600 0.014 0.000 0.950 7 K CA -0.794 55.502 56.287 0.015 0.000 0.849 7 K CB 2.253 34.763 32.500 0.016 0.000 1.100 7 K HN 0.497 nan 8.250 nan 0.000 0.434 8 L N 2.070 123.306 121.223 0.022 0.000 2.445 8 L HA 0.507 4.847 4.340 0.000 0.000 0.262 8 L C -0.937 175.957 176.870 0.041 0.000 0.974 8 L CA -0.529 54.324 54.840 0.021 0.000 0.822 8 L CB 2.142 44.211 42.059 0.017 0.000 1.339 8 L HN 0.496 nan 8.230 nan 0.000 0.409 9 R N 1.294 121.814 120.500 0.034 0.000 2.797 9 R HA 0.640 4.980 4.340 0.000 0.000 0.274 9 R C -0.250 176.070 176.300 0.034 0.000 1.652 9 R CA -0.455 55.686 56.100 0.069 0.000 1.175 9 R CB 1.744 32.086 30.300 0.070 0.000 1.283 9 R HN 0.811 nan 8.270 nan 0.000 0.513 10 G N 0.247 109.090 108.800 0.072 0.000 2.753 10 G HA2 0.433 4.393 3.960 0.000 0.000 0.285 10 G HA3 0.433 4.393 3.960 0.000 0.000 0.285 10 G C -0.111 174.941 174.900 0.253 0.000 1.344 10 G CA -0.636 44.466 45.100 0.002 0.000 1.050 10 G HN 0.464 nan 8.290 nan 0.000 0.532 11 F N -0.636 119.340 119.950 0.045 0.000 2.639 11 F HA 0.261 4.788 4.527 0.000 0.000 0.302 11 F C 0.262 176.072 175.800 0.017 0.000 1.097 11 F CA -0.344 57.700 58.000 0.074 0.000 1.294 11 F CB 1.024 40.047 39.000 0.038 0.000 1.027 11 F HN 0.176 nan 8.300 nan 0.000 0.550 12 D N 0.087 120.533 120.400 0.076 0.000 2.616 12 D HA 0.024 4.664 4.640 0.000 0.000 0.238 12 D C 0.761 176.852 176.300 -0.349 0.000 1.354 12 D CA -0.381 53.507 54.000 -0.188 0.000 0.970 12 D CB 0.610 41.313 40.800 -0.162 0.000 1.369 12 D HN 0.265 nan 8.370 nan 0.000 0.585 13 H N 2.333 121.161 119.070 -0.404 0.000 2.562 13 H HA -0.030 4.526 4.556 -0.000 0.000 0.289 13 H C 0.631 175.861 175.328 -0.163 0.000 1.059 13 H CA 0.562 56.370 56.048 -0.400 0.000 1.203 13 H CB 0.517 30.021 29.762 -0.430 0.000 1.346 13 H HN 0.351 nan 8.280 nan 0.000 0.611 14 K N 1.377 121.609 120.400 -0.280 0.000 2.431 14 K HA -0.022 4.298 4.320 0.000 0.000 0.213 14 K C 1.433 177.969 176.600 -0.106 0.000 1.258 14 K CA 0.710 56.907 56.287 -0.149 0.000 0.845 14 K CB 0.367 32.757 32.500 -0.184 0.000 1.498 14 K HN 0.208 nan 8.250 nan 0.000 0.451 15 T N 1.660 116.139 114.554 -0.125 0.000 3.829 15 T HA 0.042 4.393 4.350 0.000 0.000 0.251 15 T C 0.944 175.609 174.700 -0.059 0.000 1.030 15 T CA 0.254 62.307 62.100 -0.077 0.000 0.954 15 T CB -0.147 68.678 68.868 -0.070 0.000 1.120 15 T HN 0.283 nan 8.240 nan 0.000 0.633 16 L N -1.341 119.850 121.223 -0.053 0.000 1.492 16 L HA 0.239 4.579 4.340 0.000 0.000 0.135 16 L C 1.365 178.228 176.870 -0.011 0.000 1.363 16 L CA 1.047 55.871 54.840 -0.027 0.000 1.164 16 L CB -0.638 41.410 42.059 -0.017 0.000 2.427 16 L HN 0.256 nan 8.230 nan 0.000 0.476 17 D N 1.167 121.560 120.400 -0.012 0.000 2.191 17 D HA -0.169 4.471 4.640 0.000 0.000 0.195 17 D C 1.860 178.164 176.300 0.005 0.000 1.003 17 D CA 2.437 56.443 54.000 0.010 0.000 0.867 17 D CB 0.302 41.115 40.800 0.021 0.000 0.926 17 D HN 0.532 nan 8.370 nan 0.000 0.450 18 A N -0.240 122.577 122.820 -0.005 0.000 1.850 18 A HA -0.026 4.294 4.320 0.000 0.000 0.212 18 A C 2.310 179.891 177.584 -0.006 0.000 1.208 18 A CA 1.882 53.916 52.037 -0.005 0.000 0.609 18 A CB -1.048 17.946 19.000 -0.010 0.000 0.860 18 A HN 0.331 nan 8.150 nan 0.000 0.448 19 S N 0.462 116.155 115.700 -0.011 0.000 2.440 19 S HA -0.068 4.402 4.470 0.000 0.000 0.240 19 S C 1.882 176.479 174.600 -0.005 0.000 1.014 19 S CA 1.533 59.726 58.200 -0.011 0.000 0.980 19 S CB -0.558 62.632 63.200 -0.017 0.000 0.775 19 S HN 0.897 nan 8.310 nan 0.000 0.499 20 A N 0.975 123.795 122.820 -0.000 0.000 1.930 20 A HA 0.085 4.405 4.320 0.000 0.000 0.215 20 A C 2.223 179.811 177.584 0.006 0.000 1.176 20 A CA 1.135 53.175 52.037 0.006 0.000 0.632 20 A CB -0.646 18.363 19.000 0.014 0.000 0.819 20 A HN 0.614 nan 8.150 nan 0.000 0.445 21 Q N -0.729 119.075 119.800 0.005 0.000 2.432 21 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 21 Q C 1.616 177.618 176.000 0.002 0.000 0.945 21 Q CA 0.463 56.270 55.803 0.005 0.000 0.924 21 Q CB 0.077 28.819 28.738 0.006 0.000 1.016 21 Q HN 0.366 nan 8.270 nan 0.000 0.503 22 K N 0.866 121.266 120.400 -0.000 0.000 2.555 22 K HA -0.001 4.319 4.320 0.000 0.000 0.193 22 K C -0.166 176.433 176.600 -0.001 0.000 1.032 22 K CA 0.368 56.654 56.287 -0.002 0.000 1.004 22 K CB 0.143 32.640 32.500 -0.005 0.000 0.804 22 K HN 0.293 nan 8.250 nan 0.000 0.496 23 I N 0.987 121.557 120.570 0.000 0.000 2.934 23 I HA 0.065 4.235 4.170 0.000 0.000 0.312 23 I C 0.122 176.240 176.117 0.002 0.000 1.342 23 I CA -0.323 60.978 61.300 0.001 0.000 0.946 23 I CB 0.949 38.950 38.000 0.001 0.000 2.034 23 I HN -0.285 nan 8.210 nan 0.000 0.604 24 V N 0.700 120.615 119.914 0.002 0.000 5.003 24 V HA -0.066 4.054 4.120 0.000 0.000 0.132 24 V C 1.788 177.883 176.094 0.002 0.000 1.227 24 V CA 0.043 62.345 62.300 0.003 0.000 1.094 24 V CB -0.159 31.666 31.823 0.004 0.000 1.358 24 V HN 0.438 nan 8.190 nan 0.000 0.637 25 E N 2.619 122.820 120.200 0.002 0.000 2.333 25 E HA -0.124 4.226 4.350 0.000 0.000 0.200 25 E C 1.299 177.899 176.600 0.000 0.000 1.010 25 E CA 1.438 57.839 56.400 0.001 0.000 0.841 25 E CB -0.192 29.508 29.700 0.001 0.000 0.757 25 E HN 0.568 nan 8.360 nan 0.000 0.508 26 A N 0.356 123.176 122.820 0.000 0.000 2.833 26 A HA 0.609 4.929 4.320 0.000 0.000 0.293 26 A C 1.012 178.596 177.584 -0.000 0.000 1.338 26 A CA 0.375 52.411 52.037 -0.001 0.000 0.959 26 A CB 0.084 19.083 19.000 -0.001 0.000 1.094 26 A HN 0.276 nan 8.150 nan 0.000 0.569 27 A N -0.690 122.130 122.820 0.001 0.000 1.461 27 A HA 0.200 4.520 4.320 0.000 0.000 0.209 27 A C 1.699 179.284 177.584 0.001 0.000 1.769 27 A CA 0.404 52.442 52.037 0.001 0.000 1.456 27 A CB -0.218 18.783 19.000 0.002 0.000 1.363 27 A HN 0.293 nan 8.150 nan 0.000 0.395 28 R N 0.362 120.863 120.500 0.002 0.000 2.082 28 R HA -0.076 4.264 4.340 0.000 0.000 0.234 28 R C 2.066 178.367 176.300 0.001 0.000 1.136 28 R CA 1.717 57.818 56.100 0.002 0.000 0.935 28 R CB -0.279 30.022 30.300 0.002 0.000 0.842 28 R HN 0.452 nan 8.270 nan 0.000 0.430 29 R N 1.075 121.575 120.500 0.001 0.000 2.362 29 R HA -0.053 4.287 4.340 0.000 0.000 0.204 29 R C 0.827 177.128 176.300 0.000 0.000 1.088 29 R CA 1.179 57.279 56.100 0.001 0.000 1.121 29 R CB 0.116 30.416 30.300 0.000 0.000 0.954 29 R HN 0.286 nan 8.270 nan 0.000 0.478 30 S N -3.231 112.469 115.700 0.000 0.000 2.653 30 S HA 0.330 4.800 4.470 0.000 0.000 0.259 30 S C 0.490 175.091 174.600 0.000 0.000 1.076 30 S CA 0.081 58.281 58.200 0.000 0.000 1.051 30 S CB 1.266 64.466 63.200 -0.000 0.000 0.994 30 S HN 0.367 nan 8.310 nan 0.000 0.552 31 G N 1.105 109.905 108.800 0.001 0.000 2.450 31 G HA2 0.550 4.510 3.960 0.000 0.000 0.273 31 G HA3 0.550 4.510 3.960 0.000 0.000 0.273 31 G C -0.868 174.033 174.900 0.001 0.000 1.221 31 G CA -0.230 44.871 45.100 0.001 0.000 0.900 31 G HN 0.945 nan 8.290 nan 0.000 0.483 32 A N 0.235 123.056 122.820 0.001 0.000 2.584 32 A HA 0.411 4.731 4.320 0.000 0.000 0.239 32 A C 0.923 178.508 177.584 0.002 0.000 1.043 32 A CA 0.516 52.554 52.037 0.002 0.000 0.756 32 A CB -0.308 18.693 19.000 0.002 0.000 0.963 32 A HN 0.574 nan 8.150 nan 0.000 0.511 33 Q N 0.091 119.893 119.800 0.002 0.000 2.427 33 Q HA 0.078 4.418 4.340 0.000 0.000 0.310 33 Q C -0.372 175.630 176.000 0.003 0.000 1.167 33 Q CA 0.670 56.475 55.803 0.003 0.000 0.991 33 Q CB 0.285 29.025 28.738 0.003 0.000 1.287 33 Q HN 0.518 nan 8.270 nan 0.000 0.443 34 V N 1.572 121.488 119.914 0.004 0.000 2.540 34 V HA 0.139 4.259 4.120 0.000 0.000 0.302 34 V C -0.019 176.078 176.094 0.005 0.000 1.035 34 V CA -0.750 61.553 62.300 0.004 0.000 0.873 34 V CB 1.868 33.694 31.823 0.004 0.000 0.992 34 V HN 0.896 nan 8.190 nan 0.000 0.428 35 S N 3.545 119.248 115.700 0.006 0.000 2.498 35 S HA 0.307 4.777 4.470 0.000 0.000 0.281 35 S C 0.763 175.368 174.600 0.008 0.000 1.265 35 S CA -0.048 58.157 58.200 0.007 0.000 1.071 35 S CB 0.517 63.721 63.200 0.007 0.000 0.894 35 S HN 1.401 nan 8.310 nan 0.000 0.491 36 G N 3.897 112.702 108.800 0.008 0.000 2.341 36 G HA2 0.213 4.173 3.960 0.000 0.000 0.231 36 G HA3 0.213 4.173 3.960 0.000 0.000 0.231 36 G C -2.572 172.336 174.900 0.012 0.000 1.206 36 G CA -0.940 44.166 45.100 0.010 0.000 0.865 36 G HN 0.642 nan 8.290 nan 0.000 0.515 37 P HA 0.063 nan 4.420 nan 0.000 0.260 37 P C 0.555 177.868 177.300 0.021 0.000 1.207 37 P CA 0.125 63.236 63.100 0.018 0.000 0.780 37 P CB 0.148 31.860 31.700 0.020 0.000 0.789 38 I N 3.509 124.091 120.570 0.021 0.000 2.505 38 I HA 0.310 4.480 4.170 0.000 0.000 0.287 38 I C -2.119 174.016 176.117 0.029 0.000 1.104 38 I CA -2.479 58.834 61.300 0.022 0.000 1.387 38 I CB 0.361 38.371 38.000 0.018 0.000 1.404 38 I HN 0.141 nan 8.210 nan 0.000 0.528 39 P HA 0.290 nan 4.420 nan 0.000 0.276 39 P C -0.892 176.430 177.300 0.038 0.000 1.235 39 P CA -0.146 62.979 63.100 0.043 0.000 0.772 39 P CB 1.361 33.085 31.700 0.039 0.000 0.871 40 L N 1.799 123.049 121.223 0.046 0.000 2.350 40 L HA 0.745 5.085 4.340 0.000 0.000 0.260 40 L C -2.479 174.403 176.870 0.020 0.000 1.015 40 L CA -3.033 51.825 54.840 0.030 0.000 0.821 40 L CB 1.437 43.513 42.059 0.028 0.000 1.370 40 L HN 0.123 nan 8.230 nan 0.000 0.416 41 P HA 0.016 nan 4.420 nan 0.000 0.260 41 P C -0.347 176.930 177.300 -0.038 0.000 1.172 41 P CA 0.327 63.417 63.100 -0.018 0.000 0.760 41 P CB 0.446 32.138 31.700 -0.014 0.000 0.773 42 T N 4.068 118.568 114.554 -0.089 0.000 2.882 42 T HA 0.281 4.631 4.350 0.000 0.000 0.287 42 T C 0.631 175.265 174.700 -0.109 0.000 1.014 42 T CA -0.608 61.390 62.100 -0.169 0.000 1.049 42 T CB 0.625 69.254 68.868 -0.398 0.000 1.001 42 T HN 0.265 nan 8.240 nan 0.000 0.525 43 R N 2.008 122.455 120.500 -0.088 0.000 2.278 43 R HA 0.311 4.651 4.340 0.000 0.000 0.322 43 R C -1.031 175.237 176.300 -0.053 0.000 1.058 43 R CA -0.410 55.662 56.100 -0.047 0.000 0.991 43 R CB 0.770 31.065 30.300 -0.007 0.000 1.140 43 R HN 0.366 nan 8.270 nan 0.000 0.518 44 V N 4.615 124.494 119.914 -0.058 0.000 2.326 44 V HA 0.102 4.222 4.120 0.000 0.000 0.249 44 V C 1.259 177.341 176.094 -0.019 0.000 1.114 44 V CA -0.050 62.222 62.300 -0.046 0.000 1.028 44 V CB -0.093 31.701 31.823 -0.047 0.000 1.170 44 V HN 0.429 nan 8.190 nan 0.000 0.494 45 R N 6.236 126.742 120.500 0.009 0.000 2.878 45 R HA 0.183 4.523 4.340 0.000 0.000 0.239 45 R C 0.600 176.961 176.300 0.101 0.000 1.515 45 R CA -0.394 55.723 56.100 0.029 0.000 1.210 45 R CB -0.074 30.286 30.300 0.099 0.000 1.209 45 R HN 0.631 nan 8.270 nan 0.000 0.610 46 R N 2.255 122.758 120.500 0.005 0.000 2.822 46 R HA 0.211 4.551 4.340 0.000 0.000 0.277 46 R C -0.369 175.922 176.300 -0.016 0.000 1.102 46 R CA 0.274 56.422 56.100 0.081 0.000 1.207 46 R CB 0.297 30.588 30.300 -0.016 0.000 1.139 46 R HN 0.238 nan 8.270 nan 0.000 0.557 47 F N -1.736 118.263 119.950 0.082 0.000 2.754 47 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 47 F C -0.605 175.283 175.800 0.146 0.000 1.156 47 F CA -0.503 57.580 58.000 0.137 0.000 0.950 47 F CB 2.526 41.681 39.000 0.259 0.000 1.388 47 F HN 0.397 nan 8.300 nan 0.000 0.485 48 T N 0.945 115.694 114.554 0.325 0.000 3.579 48 T HA 0.543 4.893 4.350 0.000 0.000 0.360 48 T C -2.010 172.766 174.700 0.127 0.000 1.285 48 T CA -0.647 61.569 62.100 0.193 0.000 1.127 48 T CB 1.330 70.285 68.868 0.146 0.000 1.244 48 T HN 0.664 nan 8.240 nan 0.000 0.476 49 V N 5.196 125.129 119.914 0.033 0.000 2.739 49 V HA 0.380 4.500 4.120 0.000 0.000 0.293 49 V C -0.709 175.369 176.094 -0.025 0.000 1.199 49 V CA -1.248 61.076 62.300 0.040 0.000 0.931 49 V CB 1.166 33.064 31.823 0.125 0.000 1.052 49 V HN 0.967 nan 8.190 nan 0.000 0.441 50 I N 4.166 124.728 120.570 -0.014 0.000 2.996 50 I HA 0.013 4.183 4.170 0.000 0.000 0.310 50 I C 1.412 177.532 176.117 0.004 0.000 1.225 50 I CA 0.640 61.932 61.300 -0.014 0.000 1.442 50 I CB -0.611 37.398 38.000 0.016 0.000 1.334 50 I HN 0.792 nan 8.210 nan 0.000 0.550 51 R N 4.906 125.395 120.500 -0.018 0.000 2.147 51 R HA -0.061 4.279 4.340 0.000 0.000 0.225 51 R C 1.402 177.726 176.300 0.039 0.000 1.120 51 R CA 1.486 57.581 56.100 -0.008 0.000 0.891 51 R CB -0.826 29.451 30.300 -0.039 0.000 0.822 51 R HN 0.936 nan 8.270 nan 0.000 0.433 52 G N 1.267 110.100 108.800 0.055 0.000 2.460 52 G HA2 -0.065 3.895 3.960 0.000 0.000 0.230 52 G HA3 -0.065 3.895 3.960 0.000 0.000 0.230 52 G C -1.585 173.426 174.900 0.185 0.000 1.248 52 G CA -0.741 44.442 45.100 0.138 0.000 0.863 52 G HN 0.312 nan 8.290 nan 0.000 0.549 53 P HA 0.080 nan 4.420 nan 0.000 0.240 53 P C 0.450 177.928 177.300 0.296 0.000 1.190 53 P CA 0.473 63.691 63.100 0.196 0.000 0.781 53 P CB 0.362 32.158 31.700 0.160 0.000 0.931 54 F N 0.930 120.937 119.950 0.095 0.000 2.929 54 F HA 0.462 4.989 4.527 0.000 0.000 0.150 54 F C 0.200 175.965 175.800 -0.059 0.000 1.482 54 F CA -0.281 57.729 58.000 0.017 0.000 0.962 54 F CB -0.055 38.946 39.000 0.002 0.000 2.000 54 F HN -0.482 nan 8.300 nan 0.000 0.408 55 K N 0.528 120.816 120.400 -0.187 0.000 2.394 55 K HA 0.394 4.714 4.320 0.000 0.000 0.260 55 K C -1.290 174.860 176.600 -0.750 0.000 0.967 55 K CA -0.165 55.898 56.287 -0.374 0.000 0.855 55 K CB 0.660 32.949 32.500 -0.351 0.000 1.101 55 K HN 0.401 nan 8.250 nan 0.000 0.433 56 H N 2.190 121.267 119.070 0.012 0.000 3.770 56 H HA 0.042 4.598 4.556 -0.000 0.000 0.231 56 H C 0.354 175.675 175.328 -0.012 0.000 1.268 56 H CA -0.311 55.743 56.048 0.010 0.000 1.147 56 H CB 0.441 30.216 29.762 0.021 0.000 3.069 56 H HN 0.441 nan 8.280 nan 0.000 0.595 57 K N 0.798 121.213 120.400 0.026 0.000 2.317 57 K HA -0.185 4.135 4.320 0.000 0.000 0.206 57 K C 0.508 177.112 176.600 0.007 0.000 1.039 57 K CA 1.459 57.748 56.287 0.004 0.000 0.935 57 K CB 0.155 32.642 32.500 -0.022 0.000 0.733 57 K HN 0.517 nan 8.250 nan 0.000 0.487 58 D N -0.504 119.910 120.400 0.023 0.000 2.301 58 D HA 0.021 4.661 4.640 0.000 0.000 0.287 58 D C -0.076 176.218 176.300 -0.009 0.000 1.179 58 D CA -0.230 53.770 54.000 0.001 0.000 1.060 58 D CB -0.118 40.687 40.800 0.008 0.000 1.135 58 D HN -0.200 nan 8.370 nan 0.000 0.531 59 S N -0.118 115.566 115.700 -0.028 0.000 4.667 59 S HA -0.197 4.273 4.470 0.000 0.000 0.551 59 S C 0.326 174.887 174.600 -0.065 0.000 0.855 59 S CA 0.740 58.907 58.200 -0.054 0.000 1.181 59 S CB -0.302 62.872 63.200 -0.044 0.000 1.890 59 S HN 0.215 nan 8.310 nan 0.000 0.374 60 R N 2.312 122.740 120.500 -0.120 0.000 3.307 60 R HA 0.748 5.088 4.340 0.000 0.000 0.227 60 R C -0.420 175.760 176.300 -0.200 0.000 1.645 60 R CA -1.051 54.966 56.100 -0.139 0.000 1.015 60 R CB 0.857 31.060 30.300 -0.162 0.000 1.832 60 R HN 0.573 nan 8.270 nan 0.000 0.533 61 E N 1.146 121.195 120.200 -0.251 0.000 2.313 61 E HA 0.187 4.537 4.350 0.000 0.000 0.280 61 E C -1.753 174.599 176.600 -0.414 0.000 0.898 61 E CA -0.555 55.670 56.400 -0.292 0.000 0.803 61 E CB 1.179 30.734 29.700 -0.241 0.000 1.286 61 E HN 0.744 nan 8.360 nan 0.000 0.401 62 H N 3.222 122.055 119.070 -0.396 0.000 2.572 62 H HA 0.695 5.251 4.556 0.000 0.000 0.359 62 H C -0.799 174.338 175.328 -0.317 0.000 1.134 62 H CA -1.107 54.685 56.048 -0.427 0.000 1.187 62 H CB 1.304 30.994 29.762 -0.120 0.000 1.597 62 H HN 0.313 nan 8.280 nan 0.000 0.524 63 F N -0.125 119.929 119.950 0.173 0.000 2.640 63 F HA 0.555 5.082 4.527 0.000 0.000 0.324 63 F C -0.314 175.545 175.800 0.098 0.000 1.077 63 F CA -1.331 56.704 58.000 0.058 0.000 0.965 63 F CB 1.904 40.905 39.000 0.001 0.000 1.351 63 F HN 0.673 nan 8.300 nan 0.000 0.487 64 E N 0.473 120.850 120.200 0.294 0.000 2.449 64 E HA 0.739 5.089 4.350 0.000 0.000 0.254 64 E C -2.039 174.581 176.600 0.033 0.000 0.907 64 E CA -1.194 55.344 56.400 0.230 0.000 0.840 64 E CB 2.618 32.389 29.700 0.119 0.000 1.459 64 E HN 0.544 nan 8.360 nan 0.000 0.407 65 L N 0.999 122.219 121.223 -0.005 0.000 2.518 65 L HA 0.368 4.708 4.340 0.000 0.000 0.262 65 L C -1.284 175.433 176.870 -0.256 0.000 0.982 65 L CA -0.380 54.322 54.840 -0.229 0.000 0.873 65 L CB 1.407 43.307 42.059 -0.264 0.000 1.198 65 L HN 0.525 nan 8.230 nan 0.000 0.427 66 R N 2.478 122.821 120.500 -0.261 0.000 2.291 66 R HA 0.259 4.599 4.340 0.000 0.000 0.333 66 R C -0.019 176.193 176.300 -0.148 0.000 1.082 66 R CA -0.182 55.815 56.100 -0.171 0.000 0.948 66 R CB 0.502 30.775 30.300 -0.045 0.000 1.009 66 R HN 0.586 nan 8.270 nan 0.000 0.460 67 T N 3.595 118.116 114.554 -0.055 0.000 2.794 67 T HA 0.099 4.449 4.350 0.000 0.000 0.304 67 T C -0.363 174.401 174.700 0.107 0.000 0.973 67 T CA -0.552 61.673 62.100 0.208 0.000 0.972 67 T CB -0.184 68.825 68.868 0.235 0.000 0.952 67 T HN 0.454 nan 8.240 nan 0.000 0.509 68 H N 4.107 123.303 119.070 0.211 0.000 2.652 68 H HA 0.352 4.908 4.556 0.000 0.000 0.349 68 H C 0.628 176.021 175.328 0.108 0.000 1.099 68 H CA 0.270 56.403 56.048 0.141 0.000 1.417 68 H CB 0.521 30.375 29.762 0.153 0.000 1.457 68 H HN 0.480 nan 8.280 nan 0.000 0.568 69 N N 3.054 121.850 118.700 0.161 0.000 2.372 69 N HA 0.329 5.069 4.740 0.000 0.000 0.285 69 N C -0.740 174.835 175.510 0.108 0.000 1.008 69 N CA -0.618 52.498 53.050 0.108 0.000 0.880 69 N CB 1.623 40.145 38.487 0.059 0.000 1.239 69 N HN 0.378 nan 8.380 nan 0.000 0.484 70 R N 1.750 122.300 120.500 0.084 0.000 2.574 70 R HA 0.503 4.843 4.340 0.000 0.000 0.288 70 R C -1.196 175.130 176.300 0.043 0.000 1.004 70 R CA -0.815 55.324 56.100 0.065 0.000 0.895 70 R CB 1.916 32.255 30.300 0.064 0.000 1.191 70 R HN 0.529 nan 8.270 nan 0.000 0.444 71 L N 1.764 123.008 121.223 0.034 0.000 2.455 71 L HA 0.698 5.038 4.340 0.000 0.000 0.264 71 L C -1.579 175.303 176.870 0.020 0.000 0.968 71 L CA -0.630 54.225 54.840 0.025 0.000 0.827 71 L CB 2.414 44.487 42.059 0.023 0.000 1.317 71 L HN 0.316 nan 8.230 nan 0.000 0.407 72 V N 3.137 123.060 119.914 0.015 0.000 2.876 72 V HA 0.649 4.769 4.120 0.000 0.000 0.312 72 V C -0.819 175.280 176.094 0.010 0.000 1.085 72 V CA -0.627 61.681 62.300 0.012 0.000 0.945 72 V CB 1.913 33.742 31.823 0.011 0.000 1.017 72 V HN 0.830 nan 8.190 nan 0.000 0.428 73 D N 2.167 122.572 120.400 0.008 0.000 2.449 73 D HA 0.767 5.407 4.640 0.000 0.000 0.250 73 D C -0.916 175.388 176.300 0.006 0.000 1.050 73 D CA -0.200 53.804 54.000 0.007 0.000 1.024 73 D CB 2.479 43.283 40.800 0.007 0.000 1.218 73 D HN 0.618 nan 8.370 nan 0.000 0.566 74 I N -0.896 119.677 120.570 0.005 0.000 2.680 74 I HA 0.284 4.454 4.170 0.000 0.000 0.291 74 I C 1.123 177.242 176.117 0.003 0.000 1.244 74 I CA -0.838 60.464 61.300 0.004 0.000 1.042 74 I CB 1.950 39.952 38.000 0.003 0.000 1.277 74 I HN 0.345 nan 8.210 nan 0.000 0.423 75 I N 1.833 122.405 120.570 0.003 0.000 2.141 75 I HA 0.112 4.282 4.170 0.000 0.000 0.236 75 I C 0.112 176.230 176.117 0.002 0.000 1.071 75 I CA 1.162 62.464 61.300 0.003 0.000 1.345 75 I CB -0.307 37.695 38.000 0.003 0.000 1.066 75 I HN 0.582 nan 8.210 nan 0.000 0.406 76 N N 2.193 120.894 118.700 0.002 0.000 2.524 76 N HA 0.404 5.144 4.740 0.000 0.000 0.261 76 N C -2.648 172.863 175.510 0.001 0.000 0.998 76 N CA -1.664 51.387 53.050 0.002 0.000 0.915 76 N CB 0.939 39.427 38.487 0.001 0.000 1.187 76 N HN 0.206 nan 8.380 nan 0.000 0.507 77 P HA 0.033 nan 4.420 nan 0.000 0.268 77 P C -1.060 176.241 177.300 0.001 0.000 1.208 77 P CA 0.015 63.116 63.100 0.001 0.000 0.777 77 P CB 0.780 32.480 31.700 0.001 0.000 0.875 78 N N 2.241 120.941 118.700 0.000 0.000 2.397 78 N HA 0.163 4.903 4.740 0.000 0.000 0.291 78 N C 0.811 176.321 175.510 -0.000 0.000 1.065 78 N CA -0.700 52.350 53.050 0.000 0.000 0.884 78 N CB 1.598 40.085 38.487 0.000 0.000 1.551 78 N HN 0.213 nan 8.380 nan 0.000 0.487 79 R N 0.929 121.428 120.500 -0.000 0.000 2.241 79 R HA -0.065 4.275 4.340 0.000 0.000 0.224 79 R C 1.559 177.858 176.300 -0.001 0.000 1.101 79 R CA 0.831 56.931 56.100 -0.000 0.000 0.995 79 R CB 0.008 30.308 30.300 -0.001 0.000 0.870 79 R HN 0.614 nan 8.270 nan 0.000 0.463 80 K N 0.277 120.677 120.400 -0.001 0.000 2.137 80 K HA -0.074 4.246 4.320 0.000 0.000 0.202 80 K C 1.834 178.433 176.600 -0.001 0.000 1.052 80 K CA 1.497 57.784 56.287 -0.001 0.000 0.961 80 K CB 0.106 32.606 32.500 -0.001 0.000 0.741 80 K HN 0.218 nan 8.250 nan 0.000 0.452 81 T N 0.461 115.014 114.554 -0.001 0.000 2.720 81 T HA -0.146 4.204 4.350 0.000 0.000 0.268 81 T C 1.935 176.635 174.700 -0.001 0.000 1.037 81 T CA 1.079 63.178 62.100 -0.001 0.000 1.144 81 T CB -0.323 68.545 68.868 -0.000 0.000 0.864 81 T HN 0.023 nan 8.240 nan 0.000 0.444 82 I N 2.449 123.018 120.570 -0.001 0.000 2.151 82 I HA -0.180 3.990 4.170 0.000 0.000 0.243 82 I C 2.698 178.814 176.117 -0.002 0.000 1.080 82 I CA 1.731 63.030 61.300 -0.001 0.000 1.339 82 I CB -1.609 36.390 38.000 -0.001 0.000 1.039 82 I HN 0.512 nan 8.210 nan 0.000 0.409 83 E N 0.747 120.946 120.200 -0.002 0.000 2.233 83 E HA -0.275 4.075 4.350 0.000 0.000 0.199 83 E C 1.983 178.581 176.600 -0.002 0.000 1.004 83 E CA 1.612 58.011 56.400 -0.002 0.000 0.819 83 E CB 0.148 29.846 29.700 -0.002 0.000 0.738 83 E HN 0.662 nan 8.360 nan 0.000 0.478 84 Q N -0.509 119.289 119.800 -0.002 0.000 2.274 84 Q HA 0.078 4.418 4.340 0.000 0.000 0.198 84 Q C 2.476 178.474 176.000 -0.003 0.000 0.955 84 Q CA 0.485 56.286 55.803 -0.003 0.000 0.859 84 Q CB 0.140 28.877 28.738 -0.002 0.000 0.956 84 Q HN 0.263 nan 8.270 nan 0.000 0.516 85 L N -0.081 121.140 121.223 -0.002 0.000 2.044 85 L HA -0.039 4.301 4.340 0.000 0.000 0.205 85 L C 1.824 178.692 176.870 -0.003 0.000 1.075 85 L CA 0.707 55.545 54.840 -0.003 0.000 0.747 85 L CB -0.097 41.961 42.059 -0.002 0.000 0.903 85 L HN 0.256 nan 8.230 nan 0.000 0.435 86 M N 0.193 119.791 119.600 -0.003 0.000 2.866 86 M HA 0.018 4.498 4.480 0.000 0.000 0.231 86 M C 0.616 176.914 176.300 -0.004 0.000 1.302 86 M CA 0.409 55.707 55.300 -0.004 0.000 1.083 86 M CB -0.608 31.990 32.600 -0.003 0.000 1.499 86 M HN 0.373 nan 8.290 nan 0.000 0.451 87 T N -4.011 110.540 114.554 -0.005 0.000 3.646 87 T HA 0.155 4.505 4.350 0.000 0.000 0.213 87 T C -0.039 174.657 174.700 -0.006 0.000 0.860 87 T CA -0.498 61.599 62.100 -0.005 0.000 1.045 87 T CB -0.227 68.639 68.868 -0.004 0.000 1.057 87 T HN 0.093 nan 8.240 nan 0.000 0.340 88 L N 4.079 125.298 121.223 -0.006 0.000 2.382 88 L HA 0.344 4.684 4.340 0.000 0.000 0.259 88 L C 0.138 177.004 176.870 -0.007 0.000 1.291 88 L CA -0.149 54.687 54.840 -0.006 0.000 1.176 88 L CB -1.079 40.977 42.059 -0.006 0.000 1.373 88 L HN 0.295 nan 8.230 nan 0.000 0.426 89 D N 2.379 122.773 120.400 -0.009 0.000 1.695 89 D HA 0.024 4.664 4.640 0.000 0.000 0.313 89 D C 0.288 176.581 176.300 -0.012 0.000 1.070 89 D CA 0.167 54.160 54.000 -0.010 0.000 0.883 89 D CB 0.196 40.989 40.800 -0.012 0.000 1.314 89 D HN 0.290 nan 8.370 nan 0.000 0.442 90 L N -0.108 121.107 121.223 -0.014 0.000 2.929 90 L HA -0.024 4.316 4.340 0.000 0.000 0.492 90 L C -2.633 174.225 176.870 -0.020 0.000 1.141 90 L CA -0.215 54.616 54.840 -0.016 0.000 1.064 90 L CB -1.299 40.752 42.059 -0.014 0.000 1.850 90 L HN 0.246 nan 8.230 nan 0.000 0.554 91 P HA 0.421 nan 4.420 nan 0.000 0.308 91 P C 0.590 177.868 177.300 -0.036 0.000 1.457 91 P CA -0.167 62.915 63.100 -0.030 0.000 1.041 91 P CB 1.965 33.646 31.700 -0.032 0.000 1.101 92 T N 1.713 116.244 114.554 -0.038 0.000 2.635 92 T HA -0.038 4.312 4.350 0.000 0.000 0.267 92 T C 0.904 175.574 174.700 -0.050 0.000 1.040 92 T CA 2.019 64.095 62.100 -0.039 0.000 1.156 92 T CB -0.733 68.112 68.868 -0.039 0.000 0.863 92 T HN 0.680 nan 8.240 nan 0.000 0.430 93 G N 0.597 109.358 108.800 -0.066 0.000 2.919 93 G HA2 0.536 4.496 3.960 0.000 0.000 0.303 93 G HA3 0.536 4.496 3.960 0.000 0.000 0.303 93 G C -1.589 173.244 174.900 -0.112 0.000 1.611 93 G CA -0.403 44.641 45.100 -0.093 0.000 0.876 93 G HN 0.411 nan 8.290 nan 0.000 0.481 94 V N 0.946 120.808 119.914 -0.087 0.000 2.733 94 V HA 0.492 4.612 4.120 0.000 0.000 0.306 94 V C -0.361 175.696 176.094 -0.063 0.000 1.084 94 V CA -0.950 61.303 62.300 -0.078 0.000 0.905 94 V CB 2.057 33.850 31.823 -0.051 0.000 1.010 94 V HN 0.690 nan 8.190 nan 0.000 0.424 95 E N 4.276 124.438 120.200 -0.063 0.000 2.283 95 E HA 0.754 5.104 4.350 0.000 0.000 0.267 95 E C -0.704 175.882 176.600 -0.023 0.000 1.045 95 E CA -0.492 55.882 56.400 -0.044 0.000 0.884 95 E CB 1.376 31.048 29.700 -0.047 0.000 1.106 95 E HN 0.665 nan 8.360 nan 0.000 0.408 96 I N -1.258 119.302 120.570 -0.016 0.000 3.279 96 I HA 0.599 4.769 4.170 0.000 0.000 0.315 96 I C -1.309 174.805 176.117 -0.004 0.000 1.225 96 I CA -0.903 60.393 61.300 -0.007 0.000 0.947 96 I CB 1.772 39.767 38.000 -0.008 0.000 1.293 96 I HN 0.455 nan 8.210 nan 0.000 0.468 97 E N 1.592 121.792 120.200 -0.000 0.000 2.292 97 E HA 0.534 4.884 4.350 0.000 0.000 0.272 97 E C -1.566 175.035 176.600 0.001 0.000 0.881 97 E CA -0.557 55.843 56.400 0.001 0.000 0.754 97 E CB 3.199 32.901 29.700 0.004 0.000 1.201 97 E HN 0.557 nan 8.360 nan 0.000 0.425 98 I N 3.231 123.801 120.570 -0.000 0.000 2.339 98 I HA 0.222 4.392 4.170 0.000 0.000 0.290 98 I C -0.387 175.730 176.117 0.001 0.000 0.994 98 I CA -0.295 61.005 61.300 -0.000 0.000 1.191 98 I CB 0.386 38.386 38.000 -0.001 0.000 1.343 98 I HN 0.184 nan 8.210 nan 0.000 0.458 99 K N 3.860 124.261 120.400 0.002 0.000 2.349 99 K HA 0.663 4.983 4.320 0.000 0.000 0.243 99 K C -0.716 175.885 176.600 0.002 0.000 1.058 99 K CA -0.756 55.532 56.287 0.002 0.000 0.871 99 K CB 1.432 33.934 32.500 0.003 0.000 1.337 99 K HN 0.355 nan 8.250 nan 0.000 0.469 100 T N 0.262 114.817 114.554 0.002 0.000 3.504 100 T HA 0.618 4.968 4.350 0.000 0.000 0.286 100 T C -0.163 174.538 174.700 0.002 0.000 1.530 100 T CA -0.387 61.714 62.100 0.002 0.000 1.652 100 T CB -0.149 68.720 68.868 0.001 0.000 0.895 100 T HN 0.584 nan 8.240 nan 0.000 0.674 101 V N 0.000 119.915 119.914 0.002 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