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 1u8t_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DKFSTXRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNXP NXDGLELLKT IRADGAXSAL PVLXVTAEAK KENIIAAAQA DATA SEQUENCE GASGWVVKPF TAATLEEKLN KIFEK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 2 A CB 0.000 18.691 19.000 -0.515 0.000 0.831 3 D N 0.969 121.383 120.400 0.024 0.000 2.426 3 D HA 0.097 4.738 4.640 0.002 0.000 0.261 3 D C 1.009 177.419 176.300 0.183 0.000 1.245 3 D CA 0.227 54.262 54.000 0.058 0.000 0.917 3 D CB 0.714 41.527 40.800 0.021 0.000 1.123 3 D HN 0.374 nan 8.370 nan 0.000 0.508 4 K N 3.051 123.496 120.400 0.074 0.000 2.360 4 K HA -0.142 4.180 4.320 0.002 0.000 0.201 4 K C 0.915 177.613 176.600 0.165 0.000 1.046 4 K CA 0.763 57.058 56.287 0.014 0.000 0.945 4 K CB 0.215 32.635 32.500 -0.134 0.000 0.750 4 K HN 0.428 nan 8.250 nan 0.000 0.464 5 E N 0.416 120.695 120.200 0.131 0.000 2.479 5 E HA 0.042 4.393 4.350 0.002 0.000 0.193 5 E C -0.158 176.518 176.600 0.127 0.000 1.049 5 E CA -0.234 56.233 56.400 0.111 0.000 0.870 5 E CB -0.175 29.552 29.700 0.044 0.000 0.944 5 E HN 0.039 nan 8.360 nan 0.000 0.492 6 L N 1.652 122.978 121.223 0.172 0.000 2.601 6 L HA -0.063 4.279 4.340 0.002 0.000 0.277 6 L C 0.265 177.175 176.870 0.067 0.000 1.219 6 L CA 0.783 55.646 54.840 0.038 0.000 0.915 6 L CB 0.352 42.357 42.059 -0.089 0.000 1.160 6 L HN -0.169 nan 8.230 nan 0.000 0.494 7 K N 4.781 125.146 120.400 -0.057 0.000 2.285 7 K HA 0.297 4.618 4.320 0.002 0.000 0.286 7 K C -1.122 175.498 176.600 0.033 0.000 1.072 7 K CA -0.375 55.907 56.287 -0.008 0.000 0.913 7 K CB 0.325 32.696 32.500 -0.215 0.000 1.067 7 K HN 0.401 nan 8.250 nan 0.000 0.479 8 F N 3.714 123.758 119.950 0.156 0.000 2.425 8 F HA 0.398 4.926 4.527 0.001 0.000 0.331 8 F C -0.184 175.802 175.800 0.310 0.000 1.085 8 F CA -0.993 57.139 58.000 0.219 0.000 1.028 8 F CB 1.169 40.210 39.000 0.068 0.000 1.177 8 F HN 0.297 nan 8.300 nan 0.000 0.487 9 L N 3.400 124.871 121.223 0.413 0.000 2.343 9 L HA 0.623 4.964 4.340 0.002 0.000 0.278 9 L C -1.279 175.687 176.870 0.160 0.000 0.996 9 L CA -0.482 54.467 54.840 0.181 0.000 0.831 9 L CB 1.351 43.281 42.059 -0.216 0.000 1.232 9 L HN 0.336 nan 8.230 nan 0.000 0.413 10 V N 6.143 126.138 119.914 0.135 0.000 2.333 10 V HA 0.430 4.551 4.120 0.002 0.000 0.274 10 V C -0.353 175.776 176.094 0.059 0.000 1.028 10 V CA -0.573 61.790 62.300 0.105 0.000 0.851 10 V CB 1.502 33.385 31.823 0.100 0.000 1.000 10 V HN 0.490 nan 8.190 nan 0.000 0.456 11 V N 4.411 124.351 119.914 0.043 0.000 2.334 11 V HA 0.634 4.755 4.120 0.002 0.000 0.281 11 V C -0.388 175.723 176.094 0.028 0.000 1.016 11 V CA -0.323 61.986 62.300 0.015 0.000 0.832 11 V CB 1.372 33.187 31.823 -0.014 0.000 0.999 11 V HN 0.911 nan 8.190 nan 0.000 0.439 12 D N 3.135 123.552 120.400 0.029 0.000 2.769 12 D HA 0.147 4.788 4.640 0.002 0.000 0.219 12 D C 0.483 176.786 176.300 0.004 0.000 1.245 12 D CA -0.516 53.513 54.000 0.049 0.000 0.801 12 D CB 2.559 43.429 40.800 0.116 0.000 1.598 12 D HN 0.535 nan 8.370 nan 0.000 0.485 13 K N 2.091 122.451 120.400 -0.067 0.000 2.283 13 K HA -0.014 4.307 4.320 0.002 0.000 0.202 13 K C -0.014 176.406 176.600 -0.300 0.000 1.048 13 K CA 0.753 56.900 56.287 -0.234 0.000 0.948 13 K CB 0.040 32.306 32.500 -0.389 0.000 0.742 13 K HN 0.174 nan 8.250 nan 0.000 0.458 14 F N 2.000 121.958 119.950 0.014 0.000 2.404 14 F HA 0.114 4.642 4.527 0.002 0.000 0.358 14 F C 1.469 177.278 175.800 0.015 0.000 1.120 14 F CA -0.614 57.394 58.000 0.013 0.000 1.144 14 F CB 1.671 40.677 39.000 0.011 0.000 1.133 14 F HN 0.046 nan 8.300 nan 0.000 0.495 15 S N 0.097 115.901 115.700 0.174 0.000 2.400 15 S HA -0.123 4.348 4.470 0.002 0.000 0.232 15 S C 1.108 175.775 174.600 0.112 0.000 1.025 15 S CA 0.782 59.049 58.200 0.112 0.000 0.993 15 S CB -0.702 62.543 63.200 0.075 0.000 0.808 15 S HN 0.597 nan 8.310 nan 0.000 0.478 19 R N 1.713 122.254 120.500 0.068 0.000 2.073 19 R HA 0.068 4.409 4.340 0.002 0.000 0.234 19 R C 2.062 178.393 176.300 0.051 0.000 1.134 19 R CA 1.741 57.872 56.100 0.051 0.000 0.952 19 R CB -0.199 30.126 30.300 0.042 0.000 0.850 19 R HN 0.133 nan 8.270 nan 0.000 0.433 20 I N -0.049 120.558 120.570 0.061 0.000 2.163 20 I HA -0.300 3.872 4.170 0.002 0.000 0.243 20 I C 2.173 178.356 176.117 0.109 0.000 1.085 20 I CA 1.253 62.599 61.300 0.076 0.000 1.347 20 I CB -0.253 37.790 38.000 0.071 0.000 1.044 20 I HN 0.064 nan 8.210 nan 0.000 0.408 21 V N 0.781 120.770 119.914 0.124 0.000 2.295 21 V HA -0.289 3.832 4.120 0.002 0.000 0.246 21 V C 2.625 178.724 176.094 0.007 0.000 1.049 21 V CA 1.984 64.329 62.300 0.075 0.000 1.024 21 V CB -0.850 31.012 31.823 0.065 0.000 0.648 21 V HN 0.429 nan 8.190 nan 0.000 0.447 22 R N 0.466 120.979 120.500 0.021 0.000 2.091 22 R HA -0.246 4.095 4.340 0.002 0.000 0.238 22 R C 2.184 178.483 176.300 -0.002 0.000 1.136 22 R CA 2.328 58.430 56.100 0.003 0.000 0.959 22 R CB -0.412 29.905 30.300 0.028 0.000 0.856 22 R HN 0.604 nan 8.270 nan 0.000 0.437 23 N N 0.204 118.913 118.700 0.016 0.000 2.120 23 N HA -0.126 4.615 4.740 0.002 0.000 0.188 23 N C 1.837 177.353 175.510 0.009 0.000 1.024 23 N CA 1.367 54.426 53.050 0.015 0.000 0.852 23 N CB -0.094 38.406 38.487 0.022 0.000 1.003 23 N HN 0.215 nan 8.380 nan 0.000 0.424 24 L N -0.056 121.175 121.223 0.015 0.000 2.093 24 L HA -0.105 4.236 4.340 0.002 0.000 0.208 24 L C 2.158 179.019 176.870 -0.015 0.000 1.085 24 L CA 0.658 55.504 54.840 0.009 0.000 0.755 24 L CB -0.480 41.597 42.059 0.030 0.000 0.904 24 L HN 0.253 nan 8.230 nan 0.000 0.435 25 L N 0.057 121.243 121.223 -0.063 0.000 2.046 25 L HA -0.242 4.100 4.340 0.002 0.000 0.208 25 L C 2.757 179.641 176.870 0.024 0.000 1.077 25 L CA 1.403 56.189 54.840 -0.089 0.000 0.747 25 L CB -0.497 41.381 42.059 -0.302 0.000 0.896 25 L HN 0.273 nan 8.230 nan 0.000 0.432 26 K N 0.004 120.401 120.400 -0.005 0.000 2.063 26 K HA -0.207 4.114 4.320 0.002 0.000 0.208 26 K C 2.027 178.616 176.600 -0.020 0.000 1.048 26 K CA 1.272 57.556 56.287 -0.004 0.000 0.928 26 K CB 0.069 32.568 32.500 -0.002 0.000 0.713 26 K HN 0.209 nan 8.250 nan 0.000 0.442 27 E N 0.757 120.952 120.200 -0.008 0.000 2.118 27 E HA -0.190 4.161 4.350 0.002 0.000 0.195 27 E C 1.907 178.492 176.600 -0.025 0.000 0.992 27 E CA 1.135 57.528 56.400 -0.011 0.000 0.804 27 E CB -0.104 29.598 29.700 0.003 0.000 0.741 27 E HN 0.413 nan 8.360 nan 0.000 0.458 28 L N -0.660 120.560 121.223 -0.004 0.000 2.610 28 L HA 0.087 4.428 4.340 0.002 0.000 0.232 28 L C 1.428 178.124 176.870 -0.290 0.000 1.149 28 L CA 0.535 55.361 54.840 -0.022 0.000 0.872 28 L CB -0.108 42.078 42.059 0.210 0.000 0.992 28 L HN 0.223 nan 8.230 nan 0.000 0.447 29 G N -0.455 108.183 108.800 -0.270 0.000 2.159 29 G HA2 -0.267 3.694 3.960 0.002 0.000 0.227 29 G HA3 -0.267 3.694 3.960 0.002 0.000 0.227 29 G C -0.010 174.604 174.900 -0.476 0.000 0.986 29 G CA -0.615 44.257 45.100 -0.380 0.000 0.651 29 G HN 0.207 nan 8.290 nan 0.000 0.523 30 F N 1.346 121.260 119.950 -0.061 0.000 2.361 30 F HA 0.500 5.027 4.527 0.001 0.000 0.364 30 F C 1.112 176.873 175.800 -0.064 0.000 1.120 30 F CA -0.872 57.090 58.000 -0.063 0.000 1.102 30 F CB 1.186 40.063 39.000 -0.206 0.000 1.183 30 F HN -0.067 nan 8.300 nan 0.000 0.476 31 N N 1.194 119.979 118.700 0.143 0.000 2.227 31 N HA -0.048 4.693 4.740 0.002 0.000 0.196 31 N C 0.087 175.667 175.510 0.116 0.000 1.142 31 N CA 0.147 53.252 53.050 0.091 0.000 0.887 31 N CB 0.233 38.747 38.487 0.046 0.000 1.022 31 N HN 0.368 nan 8.380 nan 0.000 0.500 32 N N 1.788 120.592 118.700 0.173 0.000 2.739 32 N HA 0.111 4.852 4.740 0.002 0.000 0.266 32 N C -1.274 174.365 175.510 0.214 0.000 1.168 32 N CA 0.180 53.325 53.050 0.157 0.000 1.055 32 N CB -0.021 38.548 38.487 0.137 0.000 1.393 32 N HN -0.183 nan 8.380 nan 0.000 0.514 33 V N 1.811 121.828 119.914 0.172 0.000 2.735 33 V HA 0.454 4.575 4.120 0.002 0.000 0.310 33 V C 0.047 176.251 176.094 0.183 0.000 1.061 33 V CA -0.874 61.550 62.300 0.206 0.000 0.913 33 V CB 2.292 34.198 31.823 0.138 0.000 1.005 33 V HN 0.366 nan 8.190 nan 0.000 0.428 34 E N 2.119 122.467 120.200 0.247 0.000 2.299 34 E HA 0.632 4.983 4.350 0.002 0.000 0.265 34 E C -1.225 175.472 176.600 0.161 0.000 0.911 34 E CA -0.772 55.757 56.400 0.215 0.000 0.789 34 E CB 3.069 32.958 29.700 0.315 0.000 1.246 34 E HN 0.714 nan 8.360 nan 0.000 0.427 35 E N 0.038 120.301 120.200 0.105 0.000 2.299 35 E HA 0.725 5.076 4.350 0.002 0.000 0.265 35 E C -1.324 175.295 176.600 0.032 0.000 0.911 35 E CA -0.949 55.491 56.400 0.066 0.000 0.789 35 E CB 2.199 31.934 29.700 0.059 0.000 1.246 35 E HN 0.445 nan 8.360 nan 0.000 0.427 36 A N 1.087 123.913 122.820 0.010 0.000 2.515 36 A HA 0.285 4.606 4.320 0.002 0.000 0.298 36 A C 0.169 177.743 177.584 -0.017 0.000 1.059 36 A CA -0.662 51.365 52.037 -0.015 0.000 0.698 36 A CB 1.148 20.119 19.000 -0.048 0.000 1.289 36 A HN 0.848 nan 8.150 nan 0.000 0.404 37 E N 0.564 120.747 120.200 -0.030 0.000 2.340 37 E HA 0.134 4.485 4.350 0.002 0.000 0.194 37 E C -0.121 176.443 176.600 -0.060 0.000 0.996 37 E CA 1.024 57.396 56.400 -0.046 0.000 0.869 37 E CB 0.039 29.707 29.700 -0.052 0.000 0.835 37 E HN 0.713 nan 8.360 nan 0.000 0.493 38 D N -1.930 118.436 120.400 -0.056 0.000 2.692 38 D HA 0.192 4.833 4.640 0.002 0.000 0.303 38 D C 0.892 177.152 176.300 -0.066 0.000 1.278 38 D CA -0.275 53.687 54.000 -0.064 0.000 0.852 38 D CB 0.319 41.078 40.800 -0.069 0.000 1.375 38 D HN -0.128 nan 8.370 nan 0.000 0.453 39 G N -0.584 108.171 108.800 -0.075 0.000 2.422 39 G HA2 -0.163 3.799 3.960 0.002 0.000 0.218 39 G HA3 -0.163 3.799 3.960 0.002 0.000 0.218 39 G C 1.290 176.146 174.900 -0.073 0.000 1.146 39 G CA 1.317 46.369 45.100 -0.080 0.000 0.769 39 G HN 0.310 nan 8.290 nan 0.000 0.547 40 V N 1.340 121.215 119.914 -0.065 0.000 2.270 40 V HA -0.143 3.979 4.120 0.002 0.000 0.245 40 V C 2.559 178.621 176.094 -0.054 0.000 1.043 40 V CA 2.164 64.430 62.300 -0.056 0.000 1.014 40 V CB -0.502 31.292 31.823 -0.048 0.000 0.645 40 V HN 0.233 nan 8.190 nan 0.000 0.447 41 D N 0.434 120.802 120.400 -0.052 0.000 2.123 41 D HA -0.124 4.517 4.640 0.002 0.000 0.196 41 D C 2.207 178.467 176.300 -0.067 0.000 0.992 41 D CA 1.649 55.620 54.000 -0.048 0.000 0.833 41 D CB -0.442 40.334 40.800 -0.040 0.000 0.954 41 D HN 0.419 nan 8.370 nan 0.000 0.455 42 A N 0.661 123.432 122.820 -0.082 0.000 1.851 42 A HA -0.174 4.147 4.320 0.002 0.000 0.216 42 A C 2.168 179.668 177.584 -0.140 0.000 1.195 42 A CA 1.210 53.173 52.037 -0.122 0.000 0.622 42 A CB -0.972 17.963 19.000 -0.108 0.000 0.831 42 A HN 0.239 nan 8.150 nan 0.000 0.444 43 L N 0.413 121.575 121.223 -0.101 0.000 2.042 43 L HA -0.212 4.129 4.340 0.002 0.000 0.210 43 L C 2.134 178.963 176.870 -0.069 0.000 1.076 43 L CA 2.375 57.164 54.840 -0.085 0.000 0.749 43 L CB -0.850 41.170 42.059 -0.065 0.000 0.893 43 L HN 0.482 nan 8.230 nan 0.000 0.432 44 N N -0.214 118.452 118.700 -0.057 0.000 2.069 44 N HA -0.219 4.522 4.740 0.002 0.000 0.191 44 N C 1.840 177.336 175.510 -0.023 0.000 1.031 44 N CA 1.689 54.719 53.050 -0.033 0.000 0.852 44 N CB -0.028 38.444 38.487 -0.025 0.000 1.018 44 N HN 0.367 nan 8.380 nan 0.000 0.423 45 K N 0.012 120.381 120.400 -0.052 0.000 2.057 45 K HA -0.006 4.315 4.320 0.002 0.000 0.206 45 K C 2.140 178.730 176.600 -0.017 0.000 1.050 45 K CA 0.769 57.042 56.287 -0.024 0.000 0.935 45 K CB -0.179 32.266 32.500 -0.092 0.000 0.715 45 K HN 0.168 nan 8.250 nan 0.000 0.439 46 L N 0.829 121.942 121.223 -0.184 0.000 2.012 46 L HA -0.257 4.084 4.340 0.002 0.000 0.210 46 L C 2.703 179.601 176.870 0.046 0.000 1.073 46 L CA 1.325 56.093 54.840 -0.119 0.000 0.748 46 L CB -0.386 41.572 42.059 -0.167 0.000 0.891 46 L HN 0.233 nan 8.230 nan 0.000 0.431 47 Q N 0.189 119.996 119.800 0.011 0.000 2.291 47 Q HA -0.143 4.198 4.340 0.002 0.000 0.206 47 Q C 2.033 178.062 176.000 0.048 0.000 0.976 47 Q CA 1.531 57.347 55.803 0.023 0.000 0.875 47 Q CB -0.100 28.640 28.738 0.002 0.000 0.927 47 Q HN 0.447 nan 8.270 nan 0.000 0.450 48 A N -0.488 122.376 122.820 0.073 0.000 2.067 48 A HA 0.371 4.692 4.320 0.002 0.000 0.219 48 A C 1.084 178.722 177.584 0.089 0.000 1.158 48 A CA 0.985 53.070 52.037 0.080 0.000 0.661 48 A CB -0.777 18.277 19.000 0.090 0.000 0.801 48 A HN 0.638 nan 8.150 nan 0.000 0.452 49 G N -4.051 104.831 108.800 0.136 0.000 2.662 49 G HA2 0.428 4.389 3.960 0.002 0.000 0.686 49 G HA3 0.428 4.389 3.960 0.002 0.000 0.686 49 G C 0.879 175.809 174.900 0.051 0.000 1.271 49 G CA 0.298 45.459 45.100 0.102 0.000 0.816 49 G HN 2.039 nan 8.290 nan 0.000 0.608 50 G N -1.229 107.554 108.800 -0.028 0.000 2.259 50 G HA2 -0.094 3.867 3.960 0.002 0.000 0.217 50 G HA3 -0.094 3.867 3.960 0.002 0.000 0.217 50 G C 0.634 175.357 174.900 -0.295 0.000 1.001 50 G CA 0.704 45.685 45.100 -0.198 0.000 0.627 50 G HN 1.762 nan 8.290 nan 0.000 0.501 51 Y N 0.898 121.186 120.300 -0.021 0.000 2.497 51 Y HA 0.415 4.966 4.550 0.002 0.000 0.334 51 Y C 1.702 177.559 175.900 -0.072 0.000 1.199 51 Y CA 1.190 59.267 58.100 -0.038 0.000 1.425 51 Y CB 1.327 39.773 38.460 -0.024 0.000 1.291 51 Y HN 0.182 nan 8.280 nan 0.000 0.562 52 G N 1.670 110.477 108.800 0.012 0.000 3.104 52 G HA2 0.181 4.142 3.960 0.002 0.000 0.237 52 G HA3 0.181 4.142 3.960 0.002 0.000 0.237 52 G C -0.824 174.016 174.900 -0.100 0.000 1.035 52 G CA 0.126 45.179 45.100 -0.080 0.000 0.844 52 G HN 0.486 nan 8.290 nan 0.000 0.531 53 F N 0.403 120.177 119.950 -0.293 0.000 2.654 53 F HA 0.529 5.057 4.527 0.001 0.000 0.314 53 F C -1.530 174.210 175.800 -0.099 0.000 1.116 53 F CA -0.861 56.956 58.000 -0.306 0.000 1.017 53 F CB 2.042 40.564 39.000 -0.796 0.000 1.285 53 F HN -0.117 nan 8.300 nan 0.000 0.448 54 V N 6.168 126.138 119.914 0.094 0.000 2.540 54 V HA 0.541 4.663 4.120 0.002 0.000 0.302 54 V C -0.451 175.796 176.094 0.256 0.000 1.035 54 V CA -0.670 61.718 62.300 0.147 0.000 0.873 54 V CB 1.995 33.801 31.823 -0.029 0.000 0.992 54 V HN 0.532 nan 8.190 nan 0.000 0.428 55 I N 3.523 124.246 120.570 0.256 0.000 2.410 55 I HA 0.600 4.771 4.170 0.002 0.000 0.286 55 I C -0.171 175.995 176.117 0.082 0.000 1.009 55 I CA -0.021 61.395 61.300 0.193 0.000 1.111 55 I CB 1.856 39.974 38.000 0.197 0.000 1.262 55 I HN 0.650 nan 8.210 nan 0.000 0.443 56 S N 4.120 119.838 115.700 0.030 0.000 2.569 56 S HA 0.408 4.879 4.470 0.002 0.000 0.280 56 S C -1.079 173.512 174.600 -0.016 0.000 1.111 56 S CA -0.640 57.564 58.200 0.006 0.000 0.887 56 S CB 2.049 65.245 63.200 -0.007 0.000 1.095 56 S HN 0.620 nan 8.310 nan 0.000 0.476 57 D N 1.205 121.610 120.400 0.009 0.000 2.377 57 D HA 0.195 4.836 4.640 0.002 0.000 0.245 57 D C 0.617 176.959 176.300 0.070 0.000 1.196 57 D CA -0.518 53.502 54.000 0.033 0.000 0.962 57 D CB 0.506 41.348 40.800 0.069 0.000 1.127 57 D HN 0.667 nan 8.370 nan 0.000 0.471 58 W N 1.392 122.621 121.300 -0.120 0.000 2.674 58 W HA 0.033 4.695 4.660 0.002 0.000 0.298 58 W C 0.344 176.857 176.519 -0.010 0.000 1.115 58 W CA -0.029 57.269 57.345 -0.079 0.000 1.532 58 W CB 0.007 29.427 29.460 -0.066 0.000 1.142 58 W HN 0.292 nan 8.180 nan 0.000 0.528 65 G N -0.378 108.213 108.800 -0.349 0.000 2.442 65 G HA2 -0.196 3.765 3.960 0.002 0.000 0.219 65 G HA3 -0.196 3.765 3.960 0.002 0.000 0.219 65 G C 1.247 175.965 174.900 -0.304 0.000 1.141 65 G CA 1.248 46.192 45.100 -0.259 0.000 0.763 65 G HN 0.419 nan 8.290 nan 0.000 0.554 66 L N 0.570 121.420 121.223 -0.622 0.000 2.056 66 L HA 0.058 4.400 4.340 0.002 0.000 0.207 66 L C 2.620 179.377 176.870 -0.187 0.000 1.078 66 L CA 2.530 57.131 54.840 -0.398 0.000 0.749 66 L CB -0.542 41.206 42.059 -0.519 0.000 0.901 66 L HN 0.434 nan 8.230 nan 0.000 0.433 67 E N -0.854 119.224 120.200 -0.204 0.000 2.072 67 E HA -0.259 4.092 4.350 0.002 0.000 0.191 67 E C 2.208 178.751 176.600 -0.094 0.000 0.985 67 E CA 1.327 57.653 56.400 -0.123 0.000 0.801 67 E CB -0.226 29.403 29.700 -0.117 0.000 0.750 67 E HN 0.428 nan 8.360 nan 0.000 0.452 68 L N 0.982 122.140 121.223 -0.108 0.000 2.012 68 L HA -0.169 4.172 4.340 0.002 0.000 0.210 68 L C 2.301 179.135 176.870 -0.060 0.000 1.073 68 L CA 1.576 56.366 54.840 -0.083 0.000 0.748 68 L CB -0.783 41.223 42.059 -0.088 0.000 0.891 68 L HN 0.321 nan 8.230 nan 0.000 0.431 69 L N -0.253 120.942 121.223 -0.048 0.000 2.017 69 L HA -0.221 4.120 4.340 0.002 0.000 0.208 69 L C 2.469 179.333 176.870 -0.012 0.000 1.073 69 L CA 1.933 56.766 54.840 -0.012 0.000 0.745 69 L CB -0.795 41.290 42.059 0.043 0.000 0.894 69 L HN 0.274 nan 8.230 nan 0.000 0.432 70 K N -1.259 119.131 120.400 -0.016 0.000 2.097 70 K HA -0.123 4.199 4.320 0.002 0.000 0.206 70 K C 1.871 178.459 176.600 -0.020 0.000 1.049 70 K CA 1.833 58.113 56.287 -0.011 0.000 0.933 70 K CB -0.407 32.086 32.500 -0.013 0.000 0.717 70 K HN 0.427 nan 8.250 nan 0.000 0.442 71 T N 1.762 116.297 114.554 -0.031 0.000 2.777 71 T HA -0.084 4.267 4.350 0.002 0.000 0.266 71 T C 1.950 176.633 174.700 -0.030 0.000 1.040 71 T CA 1.036 63.117 62.100 -0.032 0.000 1.141 71 T CB -0.163 68.681 68.868 -0.040 0.000 0.868 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 I N 0.703 121.253 120.570 -0.034 0.000 2.179 72 I HA -0.164 4.007 4.170 0.002 0.000 0.242 72 I C 2.748 178.848 176.117 -0.028 0.000 1.088 72 I CA 1.167 62.446 61.300 -0.036 0.000 1.357 72 I CB -0.250 37.722 38.000 -0.046 0.000 1.051 72 I HN 0.063 nan 8.210 nan 0.000 0.409 73 R N 0.704 121.191 120.500 -0.022 0.000 2.193 73 R HA -0.059 4.283 4.340 0.002 0.000 0.229 73 R C 1.915 178.208 176.300 -0.013 0.000 1.110 73 R CA 1.317 57.407 56.100 -0.016 0.000 0.988 73 R CB -0.426 29.870 30.300 -0.006 0.000 0.871 73 R HN 0.375 nan 8.270 nan 0.000 0.458 74 A N 0.686 123.498 122.820 -0.013 0.000 2.267 74 A HA -0.005 4.316 4.320 0.002 0.000 0.213 74 A C 0.279 177.855 177.584 -0.012 0.000 1.192 74 A CA -0.297 51.733 52.037 -0.011 0.000 0.851 74 A CB 0.041 19.035 19.000 -0.011 0.000 0.881 74 A HN 0.155 nan 8.150 nan 0.000 0.494 75 D N -0.846 119.545 120.400 -0.015 0.000 2.424 75 D HA 0.370 5.011 4.640 0.002 0.000 0.244 75 D C 1.547 177.841 176.300 -0.010 0.000 1.134 75 D CA 0.866 54.859 54.000 -0.013 0.000 0.881 75 D CB 1.086 41.877 40.800 -0.015 0.000 1.191 75 D HN 0.045 nan 8.370 nan 0.000 0.445 76 G N 2.436 111.231 108.800 -0.008 0.000 2.471 76 G HA2 0.096 4.057 3.960 0.002 0.000 0.219 76 G HA3 0.096 4.057 3.960 0.002 0.000 0.219 76 G C 0.533 175.429 174.900 -0.006 0.000 1.125 76 G CA 0.769 45.866 45.100 -0.006 0.000 0.775 76 G HN 0.617 nan 8.290 nan 0.000 0.548 80 A N 1.121 123.921 122.820 -0.033 0.000 2.348 80 A HA 0.671 4.992 4.320 0.002 0.000 0.224 80 A C 0.505 178.047 177.584 -0.070 0.000 1.227 80 A CA -0.188 51.824 52.037 -0.042 0.000 0.885 80 A CB -0.268 18.714 19.000 -0.030 0.000 0.933 80 A HN 0.608 nan 8.150 nan 0.000 0.506 81 L N 2.077 123.253 121.223 -0.078 0.000 2.601 81 L HA 0.166 4.507 4.340 0.002 0.000 0.277 81 L C -2.323 174.427 176.870 -0.201 0.000 1.219 81 L CA -1.290 53.478 54.840 -0.120 0.000 0.915 81 L CB -0.032 41.973 42.059 -0.090 0.000 1.160 81 L HN 0.044 nan 8.230 nan 0.000 0.494 82 P HA 0.142 nan 4.420 nan 0.000 0.271 82 P C -1.263 175.688 177.300 -0.581 0.000 1.216 82 P CA -0.044 62.734 63.100 -0.538 0.000 0.776 82 P CB 0.809 31.928 31.700 -0.968 0.000 0.881 83 V N 4.328 124.020 119.914 -0.370 0.000 2.447 83 V HA 0.260 4.382 4.120 0.002 0.000 0.292 83 V C 0.046 176.082 176.094 -0.097 0.000 1.021 83 V CA -0.558 61.621 62.300 -0.202 0.000 0.850 83 V CB 1.411 33.180 31.823 -0.090 0.000 1.005 83 V HN 0.408 nan 8.190 nan 0.000 0.426 87 T N 2.414 116.858 114.554 -0.184 0.000 2.769 87 T HA 0.705 5.056 4.350 0.002 0.000 0.306 87 T C 0.823 175.560 174.700 0.062 0.000 1.400 87 T CA 0.653 62.724 62.100 -0.049 0.000 1.007 87 T CB 2.079 70.863 68.868 -0.141 0.000 1.392 87 T HN 1.072 nan 8.240 nan 0.000 0.500 88 A N 0.920 123.806 122.820 0.110 0.000 2.067 88 A HA 0.287 4.608 4.320 0.002 0.000 0.217 88 A C 0.859 178.537 177.584 0.156 0.000 1.156 88 A CA 0.927 53.036 52.037 0.121 0.000 0.683 88 A CB -0.645 18.413 19.000 0.097 0.000 0.808 88 A HN 0.763 nan 8.150 nan 0.000 0.455 89 E N 0.078 120.392 120.200 0.190 0.000 2.415 89 E HA 0.352 4.703 4.350 0.002 0.000 0.263 89 E C 0.208 176.977 176.600 0.282 0.000 0.995 89 E CA 0.807 57.332 56.400 0.208 0.000 0.915 89 E CB 0.533 30.326 29.700 0.155 0.000 0.951 89 E HN 0.290 nan 8.360 nan 0.000 0.449 90 A N 5.089 127.956 122.820 0.077 0.000 2.665 90 A HA 0.154 4.475 4.320 0.002 0.000 0.268 90 A C -0.240 177.241 177.584 -0.173 0.000 1.044 90 A CA -0.468 51.538 52.037 -0.051 0.000 0.993 90 A CB 0.157 19.169 19.000 0.019 0.000 1.229 90 A HN 0.470 nan 8.150 nan 0.000 0.576 91 K N 1.237 121.543 120.400 -0.157 0.000 2.368 91 K HA 0.076 4.397 4.320 0.002 0.000 0.282 91 K C 1.176 177.637 176.600 -0.233 0.000 1.035 91 K CA 0.195 56.394 56.287 -0.147 0.000 0.973 91 K CB 1.282 33.738 32.500 -0.073 0.000 0.957 91 K HN 0.464 nan 8.250 nan 0.000 0.474 92 K N 3.065 123.355 120.400 -0.183 0.000 2.077 92 K HA -0.339 3.982 4.320 0.002 0.000 0.213 92 K C 1.646 178.134 176.600 -0.188 0.000 1.051 92 K CA 2.348 58.520 56.287 -0.192 0.000 0.929 92 K CB 0.014 32.437 32.500 -0.127 0.000 0.715 92 K HN 0.641 nan 8.250 nan 0.000 0.451 93 E N 0.445 120.569 120.200 -0.126 0.000 2.070 93 E HA -0.234 4.117 4.350 0.002 0.000 0.197 93 E C 1.810 178.347 176.600 -0.106 0.000 1.004 93 E CA 1.941 58.292 56.400 -0.082 0.000 0.805 93 E CB -0.039 29.646 29.700 -0.026 0.000 0.744 93 E HN 0.436 nan 8.360 nan 0.000 0.451 94 N N 0.342 118.940 118.700 -0.171 0.000 2.188 94 N HA -0.127 4.615 4.740 0.002 0.000 0.184 94 N C 1.795 176.983 175.510 -0.537 0.000 1.018 94 N CA 1.036 53.930 53.050 -0.260 0.000 0.858 94 N CB -0.151 38.138 38.487 -0.330 0.000 0.989 94 N HN 0.280 nan 8.380 nan 0.000 0.426 95 I N 1.096 121.249 120.570 -0.695 0.000 2.226 95 I HA -0.194 3.977 4.170 0.002 0.000 0.245 95 I C 2.031 177.928 176.117 -0.366 0.000 1.100 95 I CA 0.791 61.615 61.300 -0.793 0.000 1.374 95 I CB -0.823 36.745 38.000 -0.721 0.000 1.057 95 I HN -0.003 nan 8.210 nan 0.000 0.413 96 I N 1.551 121.979 120.570 -0.236 0.000 2.113 96 I HA -0.217 3.954 4.170 0.002 0.000 0.238 96 I C 2.863 178.956 176.117 -0.039 0.000 1.070 96 I CA 1.588 62.821 61.300 -0.113 0.000 1.332 96 I CB -1.579 36.372 38.000 -0.082 0.000 1.044 96 I HN 0.123 nan 8.210 nan 0.000 0.402 97 A N 0.508 123.329 122.820 0.002 0.000 1.917 97 A HA -0.220 4.101 4.320 0.002 0.000 0.219 97 A C 2.508 180.193 177.584 0.168 0.000 1.182 97 A CA 2.524 54.623 52.037 0.105 0.000 0.633 97 A CB -1.053 18.061 19.000 0.191 0.000 0.819 97 A HN 0.454 nan 8.150 nan 0.000 0.448 98 A N -0.459 122.471 122.820 0.184 0.000 1.930 98 A HA 0.217 4.539 4.320 0.002 0.000 0.217 98 A C 2.504 180.185 177.584 0.161 0.000 1.175 98 A CA 1.966 54.176 52.037 0.289 0.000 0.627 98 A CB -0.969 18.264 19.000 0.387 0.000 0.815 98 A HN 1.072 nan 8.150 nan 0.000 0.443 99 A N -0.884 121.972 122.820 0.059 0.000 1.877 99 A HA -0.224 4.097 4.320 0.002 0.000 0.216 99 A C 2.225 179.833 177.584 0.040 0.000 1.186 99 A CA 1.805 53.861 52.037 0.032 0.000 0.620 99 A CB -0.582 18.405 19.000 -0.022 0.000 0.822 99 A HN 0.554 nan 8.150 nan 0.000 0.443 100 Q N -0.036 119.787 119.800 0.039 0.000 2.061 100 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 100 Q C 2.084 178.114 176.000 0.049 0.000 0.984 100 Q CA 1.993 57.818 55.803 0.037 0.000 0.846 100 Q CB -0.429 28.331 28.738 0.037 0.000 0.902 100 Q HN 0.553 nan 8.270 nan 0.000 0.421 101 A N -0.622 122.245 122.820 0.078 0.000 2.209 101 A HA 0.171 4.492 4.320 0.002 0.000 0.212 101 A C 1.440 179.063 177.584 0.064 0.000 1.158 101 A CA 1.334 53.418 52.037 0.077 0.000 0.742 101 A CB -0.420 18.643 19.000 0.106 0.000 0.790 101 A HN 0.672 nan 8.150 nan 0.000 0.472 102 G N -2.493 106.344 108.800 0.063 0.000 2.148 102 G HA2 0.175 4.136 3.960 0.002 0.000 0.203 102 G HA3 0.175 4.136 3.960 0.002 0.000 0.203 102 G C 0.370 175.301 174.900 0.051 0.000 0.993 102 G CA 0.099 45.225 45.100 0.043 0.000 0.661 102 G HN 1.552 nan 8.290 nan 0.000 0.518 103 A N 0.396 123.275 122.820 0.097 0.000 2.531 103 A HA 0.604 4.925 4.320 0.002 0.000 0.236 103 A C 1.564 179.189 177.584 0.068 0.000 1.062 103 A CA 1.309 53.413 52.037 0.112 0.000 0.760 103 A CB 0.329 19.463 19.000 0.224 0.000 0.995 103 A HN 1.082 nan 8.150 nan 0.000 0.501 104 S N 0.879 116.596 115.700 0.027 0.000 2.496 104 S HA 0.385 4.856 4.470 0.002 0.000 0.224 104 S C 0.899 175.527 174.600 0.047 0.000 0.996 104 S CA 0.617 58.820 58.200 0.005 0.000 0.927 104 S CB -0.035 63.118 63.200 -0.079 0.000 0.774 104 S HN 1.577 nan 8.310 nan 0.000 0.524 105 G N -0.056 108.798 108.800 0.090 0.000 2.356 105 G HA2 0.431 4.392 3.960 0.002 0.000 0.294 105 G HA3 0.431 4.392 3.960 0.002 0.000 0.294 105 G C -2.562 172.467 174.900 0.214 0.000 1.423 105 G CA -0.734 44.440 45.100 0.123 0.000 0.806 105 G HN 0.150 nan 8.290 nan 0.000 0.527 106 W N 0.661 121.944 121.300 -0.029 0.000 3.405 106 W HA 0.578 5.239 4.660 0.001 0.000 0.329 106 W C -1.943 174.547 176.519 -0.047 0.000 1.142 106 W CA -0.734 56.587 57.345 -0.039 0.000 1.235 106 W CB 1.775 31.194 29.460 -0.069 0.000 1.341 106 W HN 0.500 nan 8.180 nan 0.000 0.481 107 V N 6.010 125.933 119.914 0.015 0.000 2.444 107 V HA 0.333 4.454 4.120 0.002 0.000 0.294 107 V C -0.101 176.047 176.094 0.090 0.000 1.022 107 V CA -0.842 61.481 62.300 0.037 0.000 0.850 107 V CB 1.640 33.357 31.823 -0.178 0.000 0.992 107 V HN 0.241 nan 8.190 nan 0.000 0.426 108 V N 5.471 125.529 119.914 0.240 0.000 2.461 108 V HA 0.288 4.409 4.120 0.002 0.000 0.275 108 V C 0.418 176.665 176.094 0.255 0.000 1.047 108 V CA -0.653 61.798 62.300 0.251 0.000 0.955 108 V CB 1.095 33.059 31.823 0.235 0.000 0.988 108 V HN 0.790 nan 8.190 nan 0.000 0.471 109 K N 6.092 126.619 120.400 0.211 0.000 2.218 109 K HA 0.413 4.734 4.320 0.002 0.000 0.276 109 K C -2.341 174.287 176.600 0.047 0.000 1.022 109 K CA -1.357 55.011 56.287 0.135 0.000 0.946 109 K CB 0.723 33.267 32.500 0.073 0.000 1.000 109 K HN 0.481 nan 8.250 nan 0.000 0.468 110 P HA 0.147 nan 4.420 nan 0.000 0.279 110 P C -1.083 176.178 177.300 -0.064 0.000 1.239 110 P CA -0.370 62.640 63.100 -0.150 0.000 0.789 110 P CB 0.358 31.966 31.700 -0.154 0.000 0.933 111 F N -1.070 118.877 119.950 -0.004 0.000 2.538 111 F HA 0.697 5.225 4.527 0.002 0.000 0.325 111 F C 0.370 176.167 175.800 -0.006 0.000 1.066 111 F CA -1.217 56.783 58.000 -0.000 0.000 0.946 111 F CB 0.356 39.356 39.000 0.001 0.000 1.199 111 F HN 0.286 nan 8.300 nan 0.000 0.473 112 T N -0.976 113.738 114.554 0.266 0.000 2.882 112 T HA 0.534 4.885 4.350 0.002 0.000 0.287 112 T C 1.082 175.947 174.700 0.275 0.000 1.014 112 T CA -0.212 61.990 62.100 0.170 0.000 1.049 112 T CB 1.409 70.336 68.868 0.098 0.000 1.001 112 T HN 1.034 nan 8.240 nan 0.000 0.525 113 A N 1.701 124.625 122.820 0.173 0.000 1.908 113 A HA 0.129 4.450 4.320 0.002 0.000 0.218 113 A C 2.649 180.289 177.584 0.094 0.000 1.181 113 A CA 1.899 54.029 52.037 0.156 0.000 0.627 113 A CB -1.554 17.499 19.000 0.088 0.000 0.818 113 A HN 1.274 nan 8.150 nan 0.000 0.445 114 A N -1.072 121.790 122.820 0.070 0.000 1.908 114 A HA -0.119 4.202 4.320 0.002 0.000 0.218 114 A C 2.322 179.921 177.584 0.025 0.000 1.181 114 A CA 2.406 54.466 52.037 0.039 0.000 0.627 114 A CB -1.332 17.688 19.000 0.034 0.000 0.818 114 A HN 0.437 nan 8.150 nan 0.000 0.445 115 T N -0.018 114.566 114.554 0.050 0.000 2.652 115 T HA -0.155 4.196 4.350 0.002 0.000 0.267 115 T C 1.865 176.526 174.700 -0.065 0.000 1.039 115 T CA 1.618 63.731 62.100 0.021 0.000 1.153 115 T CB -0.431 68.483 68.868 0.077 0.000 0.863 115 T HN 0.328 nan 8.240 nan 0.000 0.428 116 L N 1.325 122.469 121.223 -0.132 0.000 1.989 116 L HA -0.101 4.240 4.340 0.002 0.000 0.211 116 L C 2.397 179.150 176.870 -0.196 0.000 1.071 116 L CA 1.878 56.533 54.840 -0.308 0.000 0.749 116 L CB -0.633 41.106 42.059 -0.533 0.000 0.890 116 L HN 0.293 nan 8.230 nan 0.000 0.431 117 E N -0.847 119.286 120.200 -0.111 0.000 2.085 117 E HA -0.304 4.047 4.350 0.002 0.000 0.194 117 E C 2.062 178.604 176.600 -0.096 0.000 0.994 117 E CA 1.420 57.769 56.400 -0.085 0.000 0.801 117 E CB -0.100 29.587 29.700 -0.023 0.000 0.743 117 E HN 0.522 nan 8.360 nan 0.000 0.453 118 E N 1.226 121.383 120.200 -0.072 0.000 2.072 118 E HA -0.165 4.186 4.350 0.002 0.000 0.191 118 E C 1.746 178.288 176.600 -0.097 0.000 0.985 118 E CA 1.279 57.642 56.400 -0.062 0.000 0.801 118 E CB 0.111 29.794 29.700 -0.029 0.000 0.750 118 E HN -0.039 nan 8.360 nan 0.000 0.452 119 K N -0.095 120.239 120.400 -0.110 0.000 2.097 119 K HA -0.029 4.292 4.320 0.002 0.000 0.206 119 K C 2.048 178.535 176.600 -0.189 0.000 1.049 119 K CA 0.928 57.149 56.287 -0.109 0.000 0.933 119 K CB -0.276 32.173 32.500 -0.086 0.000 0.717 119 K HN 0.132 nan 8.250 nan 0.000 0.442 120 L N 0.843 121.890 121.223 -0.294 0.000 1.970 120 L HA -0.290 4.051 4.340 0.002 0.000 0.212 120 L C 1.927 178.226 176.870 -0.953 0.000 1.071 120 L CA 1.341 55.828 54.840 -0.587 0.000 0.751 120 L CB -0.512 41.209 42.059 -0.563 0.000 0.889 120 L HN 0.306 nan 8.230 nan 0.000 0.432 121 N N 0.035 118.386 118.700 -0.583 0.000 2.094 121 N HA -0.222 4.519 4.740 0.002 0.000 0.191 121 N C 1.737 177.137 175.510 -0.184 0.000 1.023 121 N CA 1.318 54.173 53.050 -0.326 0.000 0.857 121 N CB -0.183 38.279 38.487 -0.042 0.000 1.013 121 N HN 0.297 nan 8.380 nan 0.000 0.426 122 K N 0.601 120.911 120.400 -0.150 0.000 1.991 122 K HA -0.068 4.253 4.320 0.002 0.000 0.212 122 K C 2.155 178.747 176.600 -0.014 0.000 1.049 122 K CA 1.096 57.353 56.287 -0.050 0.000 0.932 122 K CB -0.245 32.234 32.500 -0.035 0.000 0.717 122 K HN 0.124 nan 8.250 nan 0.000 0.441 123 I N 0.435 120.977 120.570 -0.047 0.000 2.151 123 I HA -0.319 3.852 4.170 0.002 0.000 0.243 123 I C 2.056 178.303 176.117 0.218 0.000 1.080 123 I CA 1.598 62.947 61.300 0.081 0.000 1.339 123 I CB -0.440 37.666 38.000 0.176 0.000 1.039 123 I HN 0.174 nan 8.210 nan 0.000 0.409 124 F N 0.798 120.858 119.950 0.184 0.000 2.192 124 F HA -0.261 4.266 4.527 0.001 0.000 0.301 124 F C 2.474 178.336 175.800 0.104 0.000 1.079 124 F CA 0.845 58.938 58.000 0.154 0.000 1.303 124 F CB -0.434 38.651 39.000 0.142 0.000 1.024 124 F HN 0.174 nan 8.300 nan 0.000 0.494 125 E N 0.487 120.838 120.200 0.252 0.000 1.999 125 E HA 0.026 4.377 4.350 0.002 0.000 0.194 125 E C 0.963 177.636 176.600 0.121 0.000 0.995 125 E CA 1.454 57.949 56.400 0.158 0.000 0.825 125 E CB -0.015 29.747 29.700 0.102 0.000 0.777 125 E HN 0.278 nan 8.360 nan 0.000 0.459 126 K N 0.000 120.456 120.400 0.094 0.000 2.780 126 K HA 0.000 4.321 4.320 0.002 0.000 0.191 126 K CA 0.000 56.328 56.287 0.069 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543