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 3lqv_1_A DATA FIRST_RESID 13 DATA SEQUENCE LPPEVNRILY IRNLPYKITA EEMYDIFGKY GPIRQIRVGN TPETRGTAYV DATA SEQUENCE VYEDIFDAKN AVDHLSGFNV SNRYLVVLYY NANRAFQKMD TKKKEEQLKL DATA SEQUENCE LKEKYGINTD PPK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.840 176.870 -0.051 0.000 1.165 13 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 13 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 14 P HA 0.249 nan 4.420 nan 0.000 0.266 14 P C -1.882 175.356 177.300 -0.104 0.000 1.193 14 P CA -0.797 62.268 63.100 -0.058 0.000 0.770 14 P CB 0.152 31.827 31.700 -0.041 0.000 0.836 15 P HA -0.199 nan 4.420 nan 0.000 0.219 15 P C 1.024 178.252 177.300 -0.119 0.000 1.146 15 P CA 1.317 64.368 63.100 -0.082 0.000 0.808 15 P CB 0.107 31.782 31.700 -0.042 0.000 0.779 16 E N 0.390 120.507 120.200 -0.138 0.000 2.285 16 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 16 E C 0.502 176.821 176.600 -0.468 0.000 0.997 16 E CA 0.274 56.578 56.400 -0.159 0.000 0.845 16 E CB -0.884 28.791 29.700 -0.042 0.000 0.782 16 E HN 0.029 nan 8.360 nan 0.000 0.491 17 V N 2.733 122.247 119.914 -0.665 0.000 2.617 17 V HA 0.038 4.158 4.120 -0.000 0.000 0.304 17 V C 0.423 176.173 176.094 -0.573 0.000 1.040 17 V CA 0.344 61.997 62.300 -1.078 0.000 1.149 17 V CB 0.101 31.542 31.823 -0.636 0.000 0.914 17 V HN 0.314 nan 8.190 nan 0.000 0.487 18 N N 3.081 121.508 118.700 -0.455 0.000 2.484 18 N HA 0.341 5.081 4.740 -0.000 0.000 0.269 18 N C 0.389 175.957 175.510 0.096 0.000 1.237 18 N CA -0.823 52.187 53.050 -0.067 0.000 0.838 18 N CB 2.167 40.718 38.487 0.107 0.000 1.593 18 N HN 0.461 nan 8.380 nan 0.000 0.485 19 R N 0.672 121.214 120.500 0.071 0.000 2.276 19 R HA 0.285 4.625 4.340 -0.000 0.000 0.203 19 R C 0.255 176.680 176.300 0.208 0.000 1.017 19 R CA 0.685 56.875 56.100 0.151 0.000 1.010 19 R CB 0.073 30.429 30.300 0.094 0.000 0.900 19 R HN 0.488 nan 8.270 nan 0.000 0.469 20 I N 2.230 122.890 120.570 0.150 0.000 2.325 20 I HA 0.163 4.332 4.170 -0.000 0.000 0.291 20 I C -0.263 176.045 176.117 0.318 0.000 1.019 20 I CA -0.280 61.117 61.300 0.162 0.000 1.302 20 I CB 1.041 39.026 38.000 -0.025 0.000 1.401 20 I HN -0.094 nan 8.210 nan 0.000 0.485 21 L N 6.732 128.116 121.223 0.269 0.000 2.322 21 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 21 L C -0.842 176.152 176.870 0.206 0.000 1.014 21 L CA -0.915 54.056 54.840 0.218 0.000 0.815 21 L CB 1.601 43.743 42.059 0.137 0.000 1.247 21 L HN 0.470 nan 8.230 nan 0.000 0.421 22 Y N 4.852 125.175 120.300 0.039 0.000 2.326 22 Y HA 0.498 5.048 4.550 -0.000 0.000 0.337 22 Y C -0.463 175.335 175.900 -0.170 0.000 1.023 22 Y CA -0.883 57.115 58.100 -0.169 0.000 1.143 22 Y CB 0.769 39.145 38.460 -0.139 0.000 1.183 22 Y HN 0.268 nan 8.280 nan 0.000 0.485 23 I N 7.264 127.427 120.570 -0.679 0.000 2.377 23 I HA 0.516 4.685 4.170 -0.000 0.000 0.293 23 I C -0.228 175.465 176.117 -0.705 0.000 0.987 23 I CA -0.811 60.188 61.300 -0.503 0.000 1.185 23 I CB 1.521 39.370 38.000 -0.252 0.000 1.341 23 I HN 0.677 nan 8.210 nan 0.000 0.455 24 R N 3.017 123.249 120.500 -0.447 0.000 2.919 24 R HA 0.418 4.758 4.340 -0.000 0.000 0.260 24 R C 0.183 176.409 176.300 -0.124 0.000 1.067 24 R CA -0.972 54.948 56.100 -0.300 0.000 1.003 24 R CB 1.363 31.519 30.300 -0.240 0.000 1.192 24 R HN 0.723 nan 8.270 nan 0.000 0.488 25 N N 0.607 119.258 118.700 -0.081 0.000 2.758 25 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 25 N C -1.158 174.326 175.510 -0.044 0.000 1.076 25 N CA -0.110 52.910 53.050 -0.051 0.000 0.696 25 N CB -0.222 38.252 38.487 -0.022 0.000 0.979 25 N HN 0.405 nan 8.380 nan 0.000 0.550 26 L N 1.331 122.531 121.223 -0.038 0.000 2.276 26 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 26 L C -1.800 175.061 176.870 -0.016 0.000 1.061 26 L CA -1.400 53.439 54.840 -0.002 0.000 0.807 26 L CB 1.018 43.082 42.059 0.008 0.000 1.177 26 L HN 0.032 nan 8.230 nan 0.000 0.429 27 P HA -0.036 nan 4.420 nan 0.000 0.267 27 P C 0.128 177.465 177.300 0.062 0.000 1.200 27 P CA 0.242 63.303 63.100 -0.065 0.000 0.772 27 P CB 0.387 32.065 31.700 -0.036 0.000 0.855 28 Y N 0.515 120.813 120.300 -0.004 0.000 2.293 28 Y HA -0.160 4.389 4.550 -0.000 0.000 0.291 28 Y C 1.724 177.627 175.900 0.005 0.000 1.137 28 Y CA 0.389 58.489 58.100 -0.001 0.000 1.202 28 Y CB 0.016 38.475 38.460 -0.001 0.000 0.990 28 Y HN 0.216 nan 8.280 nan 0.000 0.537 29 K N 0.592 121.085 120.400 0.156 0.000 2.410 29 K HA 0.171 4.490 4.320 -0.000 0.000 0.200 29 K C -0.082 176.561 176.600 0.072 0.000 1.023 29 K CA -0.113 56.232 56.287 0.096 0.000 1.149 29 K CB -0.435 32.108 32.500 0.071 0.000 0.859 29 K HN 0.291 nan 8.250 nan 0.000 0.514 30 I N 2.579 123.195 120.570 0.077 0.000 2.648 30 I HA -0.086 4.084 4.170 -0.000 0.000 0.284 30 I C 0.559 176.721 176.117 0.075 0.000 1.153 30 I CA 0.295 61.639 61.300 0.073 0.000 1.426 30 I CB 0.697 38.747 38.000 0.082 0.000 1.381 30 I HN 0.201 nan 8.210 nan 0.000 0.571 31 T N 3.658 118.258 114.554 0.076 0.000 2.927 31 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 31 T C 1.088 175.851 174.700 0.105 0.000 0.998 31 T CA -0.210 61.936 62.100 0.078 0.000 1.019 31 T CB 1.709 70.617 68.868 0.067 0.000 1.061 31 T HN 0.698 nan 8.240 nan 0.000 0.518 32 A N 0.283 123.172 122.820 0.115 0.000 1.948 32 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 32 A C 2.263 180.008 177.584 0.268 0.000 1.177 32 A CA 2.044 54.193 52.037 0.187 0.000 0.636 32 A CB -1.150 17.947 19.000 0.163 0.000 0.815 32 A HN 1.021 nan 8.150 nan 0.000 0.449 33 E N -0.322 119.977 120.200 0.165 0.000 2.072 33 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 33 E C 1.963 178.661 176.600 0.163 0.000 0.985 33 E CA 1.180 57.669 56.400 0.150 0.000 0.801 33 E CB -0.117 29.627 29.700 0.073 0.000 0.750 33 E HN 0.766 nan 8.360 nan 0.000 0.452 34 E N 0.062 120.340 120.200 0.130 0.000 2.058 34 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 34 E C 2.178 178.866 176.600 0.146 0.000 0.997 34 E CA 1.104 57.575 56.400 0.119 0.000 0.801 34 E CB -0.116 29.643 29.700 0.099 0.000 0.746 34 E HN 0.289 nan 8.360 nan 0.000 0.450 35 M N -0.066 119.633 119.600 0.165 0.000 2.080 35 M HA -0.180 4.299 4.480 -0.000 0.000 0.260 35 M C 2.142 178.534 176.300 0.154 0.000 1.068 35 M CA 1.677 57.083 55.300 0.177 0.000 1.109 35 M CB -1.049 31.577 32.600 0.044 0.000 1.342 35 M HN 0.177 nan 8.290 nan 0.000 0.405 36 Y N 0.306 120.673 120.300 0.111 0.000 2.242 36 Y HA -0.226 4.323 4.550 -0.001 0.000 0.291 36 Y C 2.334 178.272 175.900 0.064 0.000 1.137 36 Y CA 1.354 59.502 58.100 0.080 0.000 1.181 36 Y CB -0.456 38.024 38.460 0.034 0.000 0.989 36 Y HN 0.277 nan 8.280 nan 0.000 0.527 37 D N 0.142 120.653 120.400 0.185 0.000 2.092 37 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 37 D C 2.125 178.422 176.300 -0.006 0.000 0.994 37 D CA 1.521 55.567 54.000 0.077 0.000 0.828 37 D CB -0.343 40.493 40.800 0.060 0.000 0.963 37 D HN 0.255 nan 8.370 nan 0.000 0.450 38 I N -0.583 119.961 120.570 -0.044 0.000 2.127 38 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 38 I C 1.950 177.862 176.117 -0.341 0.000 1.075 38 I CA 1.041 62.153 61.300 -0.314 0.000 1.334 38 I CB -0.248 37.451 38.000 -0.502 0.000 1.040 38 I HN -0.033 nan 8.210 nan 0.000 0.405 39 F N 0.175 120.117 119.950 -0.014 0.000 2.473 39 F HA 0.123 4.650 4.527 -0.000 0.000 0.294 39 F C 2.466 178.374 175.800 0.180 0.000 1.103 39 F CA 0.810 58.872 58.000 0.102 0.000 1.442 39 F CB -0.873 38.089 39.000 -0.063 0.000 1.097 39 F HN -0.033 nan 8.300 nan 0.000 0.547 40 G N -0.104 108.819 108.800 0.204 0.000 2.471 40 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 40 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 40 G C 1.662 176.612 174.900 0.084 0.000 1.125 40 G CA 0.449 45.653 45.100 0.174 0.000 0.775 40 G HN 0.280 nan 8.290 nan 0.000 0.548 41 K N -0.487 119.864 120.400 -0.082 0.000 2.286 41 K HA -0.139 4.180 4.320 -0.000 0.000 0.203 41 K C 1.429 177.719 176.600 -0.517 0.000 1.045 41 K CA 1.048 57.113 56.287 -0.369 0.000 0.935 41 K CB -0.202 31.923 32.500 -0.626 0.000 0.737 41 K HN 0.473 nan 8.250 nan 0.000 0.460 42 Y N -0.790 119.573 120.300 0.104 0.000 2.478 42 Y HA 0.284 4.833 4.550 -0.001 0.000 0.261 42 Y C 0.979 176.948 175.900 0.115 0.000 1.127 42 Y CA 0.359 58.497 58.100 0.062 0.000 1.288 42 Y CB 1.346 39.794 38.460 -0.020 0.000 1.084 42 Y HN 0.173 nan 8.280 nan 0.000 0.530 43 G N -0.986 108.005 108.800 0.319 0.000 2.352 43 G HA2 0.142 4.102 3.960 -0.000 0.000 0.302 43 G HA3 0.142 4.102 3.960 -0.000 0.000 0.302 43 G C -3.118 171.967 174.900 0.309 0.000 1.370 43 G CA -1.480 43.785 45.100 0.275 0.000 0.918 43 G HN -0.330 nan 8.290 nan 0.000 0.610 44 P HA 0.173 nan 4.420 nan 0.000 0.259 44 P C 0.052 177.442 177.300 0.149 0.000 1.163 44 P CA 0.101 63.298 63.100 0.162 0.000 0.760 44 P CB 0.256 32.031 31.700 0.125 0.000 0.762 45 I N 4.357 124.970 120.570 0.071 0.000 2.315 45 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 45 I C 1.590 177.708 176.117 0.001 0.000 1.006 45 I CA -0.252 60.997 61.300 -0.084 0.000 1.265 45 I CB 1.545 39.485 38.000 -0.099 0.000 1.387 45 I HN 0.339 nan 8.210 nan 0.000 0.475 46 R N 5.987 126.455 120.500 -0.054 0.000 2.075 46 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 46 R C 0.285 176.581 176.300 -0.008 0.000 1.114 46 R CA 1.379 57.471 56.100 -0.014 0.000 0.972 46 R CB 0.286 30.573 30.300 -0.021 0.000 0.869 46 R HN 0.797 nan 8.270 nan 0.000 0.437 47 Q N -1.233 118.531 119.800 -0.061 0.000 2.791 47 Q HA 0.286 4.625 4.340 -0.000 0.000 0.280 47 Q C -1.704 174.212 176.000 -0.140 0.000 0.928 47 Q CA -0.784 54.996 55.803 -0.039 0.000 0.819 47 Q CB 0.650 29.374 28.738 -0.024 0.000 1.552 47 Q HN 0.115 nan 8.270 nan 0.000 0.410 48 I N 1.234 121.734 120.570 -0.117 0.000 2.619 48 I HA 0.576 4.745 4.170 -0.000 0.000 0.292 48 I C -0.897 175.184 176.117 -0.061 0.000 1.100 48 I CA -0.835 60.356 61.300 -0.183 0.000 1.043 48 I CB 2.423 40.194 38.000 -0.381 0.000 1.239 48 I HN 0.551 nan 8.210 nan 0.000 0.420 49 R N 4.509 124.995 120.500 -0.022 0.000 2.439 49 R HA 0.672 5.012 4.340 -0.000 0.000 0.310 49 R C -1.307 175.020 176.300 0.045 0.000 0.955 49 R CA -0.709 55.417 56.100 0.043 0.000 0.853 49 R CB 2.621 32.986 30.300 0.109 0.000 1.171 49 R HN 0.309 nan 8.270 nan 0.000 0.449 50 V N 2.060 121.990 119.914 0.027 0.000 2.435 50 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 50 V C 0.757 176.870 176.094 0.031 0.000 1.030 50 V CA -0.849 61.458 62.300 0.012 0.000 0.881 50 V CB 1.830 33.658 31.823 0.009 0.000 0.983 50 V HN 0.930 nan 8.190 nan 0.000 0.445 51 G N 2.697 111.511 108.800 0.025 0.000 2.365 51 G HA2 0.235 4.194 3.960 -0.000 0.000 0.249 51 G HA3 0.235 4.194 3.960 -0.000 0.000 0.249 51 G C 0.240 175.141 174.900 0.002 0.000 1.288 51 G CA -0.106 45.012 45.100 0.029 0.000 0.887 51 G HN 1.065 nan 8.290 nan 0.000 0.524 52 N N 0.197 118.897 118.700 -0.001 0.000 2.536 52 N HA 0.201 4.941 4.740 -0.000 0.000 0.286 52 N C -0.046 175.444 175.510 -0.033 0.000 1.577 52 N CA -0.509 52.526 53.050 -0.026 0.000 0.883 52 N CB 1.132 39.612 38.487 -0.011 0.000 1.390 52 N HN 0.516 nan 8.380 nan 0.000 0.491 53 T N -4.109 110.424 114.554 -0.035 0.000 2.887 53 T HA 0.462 4.811 4.350 -0.000 0.000 0.292 53 T C -2.247 172.421 174.700 -0.053 0.000 1.087 53 T CA -1.712 60.369 62.100 -0.033 0.000 1.009 53 T CB 1.952 70.817 68.868 -0.006 0.000 1.203 53 T HN -0.323 nan 8.240 nan 0.000 0.518 54 P HA -0.074 nan 4.420 nan 0.000 0.216 54 P C 1.167 178.456 177.300 -0.018 0.000 1.153 54 P CA 1.217 64.290 63.100 -0.046 0.000 0.858 54 P CB 0.113 31.798 31.700 -0.025 0.000 0.789 55 E N -1.615 118.585 120.200 0.000 0.000 2.285 55 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 55 E C 1.502 178.120 176.600 0.030 0.000 0.997 55 E CA 1.495 57.906 56.400 0.019 0.000 0.845 55 E CB -0.204 29.509 29.700 0.022 0.000 0.782 55 E HN 0.391 nan 8.360 nan 0.000 0.491 56 T N -1.419 113.148 114.554 0.022 0.000 2.985 56 T HA 0.078 4.428 4.350 -0.000 0.000 0.254 56 T C 0.939 175.655 174.700 0.027 0.000 1.021 56 T CA -0.616 61.508 62.100 0.039 0.000 0.957 56 T CB 0.029 68.927 68.868 0.052 0.000 1.047 56 T HN -0.025 nan 8.240 nan 0.000 0.511 57 R N 1.453 121.946 120.500 -0.011 0.000 2.679 57 R HA 0.398 4.737 4.340 -0.000 0.000 0.268 57 R C 1.206 177.591 176.300 0.141 0.000 1.044 57 R CA 1.002 57.084 56.100 -0.030 0.000 1.105 57 R CB -0.506 29.635 30.300 -0.265 0.000 0.989 57 R HN 0.506 nan 8.270 nan 0.000 0.447 58 G N 0.937 109.883 108.800 0.245 0.000 2.175 58 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 58 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 58 G C 0.067 174.986 174.900 0.032 0.000 0.982 58 G CA 0.530 45.772 45.100 0.237 0.000 0.641 58 G HN 1.150 nan 8.290 nan 0.000 0.527 59 T N -2.491 112.050 114.554 -0.022 0.000 2.901 59 T HA 1.004 5.354 4.350 -0.000 0.000 0.293 59 T C -0.399 174.193 174.700 -0.181 0.000 1.084 59 T CA 0.295 62.288 62.100 -0.179 0.000 1.008 59 T CB 2.461 71.213 68.868 -0.194 0.000 1.170 59 T HN 2.029 nan 8.240 nan 0.000 0.509 60 A N 0.730 123.346 122.820 -0.341 0.000 2.612 60 A HA 0.702 5.021 4.320 -0.000 0.000 0.293 60 A C -2.200 175.153 177.584 -0.386 0.000 1.075 60 A CA -1.001 50.881 52.037 -0.257 0.000 0.680 60 A CB 1.040 19.914 19.000 -0.210 0.000 1.279 60 A HN 0.812 nan 8.150 nan 0.000 0.411 61 Y N 0.167 120.428 120.300 -0.066 0.000 2.335 61 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 61 Y C -0.056 175.720 175.900 -0.208 0.000 0.977 61 Y CA -0.564 57.503 58.100 -0.056 0.000 1.114 61 Y CB 2.207 40.679 38.460 0.020 0.000 1.182 61 Y HN 0.404 nan 8.280 nan 0.000 0.463 62 V N 5.001 124.839 119.914 -0.127 0.000 2.409 62 V HA 0.449 4.568 4.120 -0.000 0.000 0.291 62 V C -0.638 175.347 176.094 -0.182 0.000 1.020 62 V CA -0.924 61.173 62.300 -0.339 0.000 0.848 62 V CB 1.447 32.834 31.823 -0.726 0.000 0.990 62 V HN 0.503 nan 8.190 nan 0.000 0.430 63 V N 5.440 125.217 119.914 -0.229 0.000 2.384 63 V HA 0.453 4.572 4.120 -0.000 0.000 0.287 63 V C -0.636 175.309 176.094 -0.247 0.000 1.020 63 V CA -0.872 61.347 62.300 -0.135 0.000 0.850 63 V CB 1.022 32.784 31.823 -0.102 0.000 0.987 63 V HN 0.694 nan 8.190 nan 0.000 0.436 64 Y N 2.044 122.353 120.300 0.015 0.000 2.301 64 Y HA 0.260 4.809 4.550 -0.001 0.000 0.325 64 Y C 1.675 177.592 175.900 0.029 0.000 1.203 64 Y CA -0.310 57.816 58.100 0.043 0.000 1.255 64 Y CB 0.922 39.428 38.460 0.075 0.000 1.232 64 Y HN 0.602 nan 8.280 nan 0.000 0.501 65 E N 0.831 121.143 120.200 0.187 0.000 2.106 65 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 65 E C -0.319 176.360 176.600 0.131 0.000 0.984 65 E CA 1.200 57.676 56.400 0.125 0.000 0.806 65 E CB 0.008 29.774 29.700 0.110 0.000 0.750 65 E HN 0.663 nan 8.360 nan 0.000 0.458 66 D N -0.874 119.635 120.400 0.182 0.000 2.505 66 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 66 D C 0.607 176.956 176.300 0.083 0.000 1.082 66 D CA -0.383 53.700 54.000 0.137 0.000 0.839 66 D CB 1.602 42.508 40.800 0.177 0.000 1.317 66 D HN -0.174 nan 8.370 nan 0.000 0.497 67 I N 2.941 123.484 120.570 -0.045 0.000 2.286 67 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 67 I C 1.034 176.993 176.117 -0.263 0.000 1.115 67 I CA 1.284 62.463 61.300 -0.202 0.000 1.392 67 I CB 0.021 37.806 38.000 -0.357 0.000 1.065 67 I HN 0.504 nan 8.210 nan 0.000 0.418 68 F N 0.696 120.646 119.950 -0.000 0.000 2.325 68 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 68 F C 2.139 177.917 175.800 -0.037 0.000 1.090 68 F CA 0.863 58.859 58.000 -0.006 0.000 1.392 68 F CB -0.517 38.488 39.000 0.009 0.000 1.053 68 F HN 0.121 nan 8.300 nan 0.000 0.521 69 D N 0.465 120.917 120.400 0.086 0.000 2.117 69 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 69 D C 2.367 178.391 176.300 -0.460 0.000 0.982 69 D CA 1.365 55.309 54.000 -0.094 0.000 0.828 69 D CB -0.621 40.152 40.800 -0.045 0.000 0.967 69 D HN 0.238 nan 8.370 nan 0.000 0.464 70 A N 1.106 123.636 122.820 -0.483 0.000 1.902 70 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 70 A C 2.083 179.597 177.584 -0.117 0.000 1.181 70 A CA 1.735 53.502 52.037 -0.450 0.000 0.623 70 A CB -0.495 18.489 19.000 -0.026 0.000 0.818 70 A HN 0.155 nan 8.150 nan 0.000 0.443 71 K N -0.431 119.969 120.400 0.001 0.000 2.009 71 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 71 K C 1.973 178.589 176.600 0.027 0.000 1.049 71 K CA 1.906 58.258 56.287 0.108 0.000 0.929 71 K CB -0.303 32.251 32.500 0.089 0.000 0.714 71 K HN 0.456 nan 8.250 nan 0.000 0.440 72 N N -0.008 118.690 118.700 -0.002 0.000 2.104 72 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 72 N C 1.509 176.878 175.510 -0.235 0.000 1.024 72 N CA 1.623 54.683 53.050 0.017 0.000 0.853 72 N CB -0.173 38.373 38.487 0.097 0.000 1.008 72 N HN 0.354 nan 8.380 nan 0.000 0.424 73 A N -0.337 122.186 122.820 -0.495 0.000 1.933 73 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 73 A C 2.340 179.681 177.584 -0.404 0.000 1.175 73 A CA 1.313 52.878 52.037 -0.786 0.000 0.628 73 A CB -0.734 18.032 19.000 -0.390 0.000 0.814 73 A HN 0.152 nan 8.150 nan 0.000 0.444 74 V N 0.825 120.595 119.914 -0.240 0.000 2.261 74 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 74 V C 2.133 178.124 176.094 -0.173 0.000 1.047 74 V CA 2.271 64.439 62.300 -0.221 0.000 1.015 74 V CB -0.904 30.712 31.823 -0.344 0.000 0.642 74 V HN 0.501 nan 8.190 nan 0.000 0.446 75 D N -0.739 119.576 120.400 -0.141 0.000 2.190 75 D HA -0.185 4.454 4.640 -0.000 0.000 0.200 75 D C 1.959 178.074 176.300 -0.308 0.000 0.992 75 D CA 1.771 55.656 54.000 -0.192 0.000 0.854 75 D CB -0.226 40.460 40.800 -0.190 0.000 0.936 75 D HN 0.640 nan 8.370 nan 0.000 0.462 76 H N -1.408 117.536 119.070 -0.210 0.000 2.639 76 H HA 0.322 4.878 4.556 -0.000 0.000 0.267 76 H C 1.711 176.969 175.328 -0.117 0.000 0.958 76 H CA 0.165 56.121 56.048 -0.154 0.000 1.221 76 H CB 0.547 30.195 29.762 -0.190 0.000 1.446 76 H HN -0.002 nan 8.280 nan 0.000 0.512 77 L N -0.011 121.149 121.223 -0.104 0.000 2.590 77 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 77 L C 0.161 177.060 176.870 0.047 0.000 1.099 77 L CA -0.058 54.736 54.840 -0.077 0.000 0.872 77 L CB 0.414 42.299 42.059 -0.290 0.000 1.088 77 L HN -0.018 nan 8.230 nan 0.000 0.479 78 S N 1.036 116.739 115.700 0.005 0.000 2.515 78 S HA 0.290 4.760 4.470 -0.000 0.000 0.285 78 S C 1.214 175.859 174.600 0.075 0.000 1.265 78 S CA 0.515 58.727 58.200 0.021 0.000 1.079 78 S CB 0.558 63.740 63.200 -0.030 0.000 0.877 78 S HN 0.565 nan 8.310 nan 0.000 0.493 79 G N 2.446 111.315 108.800 0.116 0.000 2.147 79 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 79 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 79 G C -0.104 174.955 174.900 0.266 0.000 1.005 79 G CA -0.253 44.945 45.100 0.164 0.000 0.713 79 G HN 0.705 nan 8.290 nan 0.000 0.515 80 F N 1.471 121.468 119.950 0.079 0.000 2.543 80 F HA 0.484 5.011 4.527 -0.000 0.000 0.375 80 F C 0.589 176.390 175.800 0.002 0.000 1.075 80 F CA -0.708 57.316 58.000 0.041 0.000 1.225 80 F CB 0.486 39.465 39.000 -0.034 0.000 1.099 80 F HN 0.144 nan 8.300 nan 0.000 0.561 81 N N 5.344 123.578 118.700 -0.777 0.000 2.401 81 N HA 0.347 5.087 4.740 -0.000 0.000 0.255 81 N C -1.551 173.449 175.510 -0.850 0.000 1.110 81 N CA -0.181 52.395 53.050 -0.789 0.000 0.949 81 N CB 0.953 39.065 38.487 -0.625 0.000 1.110 81 N HN 0.513 nan 8.380 nan 0.000 0.490 82 V N 3.424 123.063 119.914 -0.459 0.000 2.525 82 V HA 0.378 4.498 4.120 -0.000 0.000 0.299 82 V C -0.576 175.404 176.094 -0.190 0.000 1.034 82 V CA -0.499 61.666 62.300 -0.224 0.000 0.863 82 V CB 1.173 33.020 31.823 0.040 0.000 0.999 82 V HN 0.895 nan 8.190 nan 0.000 0.423 83 S N 6.293 121.897 115.700 -0.161 0.000 3.405 83 S HA -0.174 4.295 4.470 -0.000 0.000 0.373 83 S C 0.409 174.899 174.600 -0.184 0.000 0.939 83 S CA 0.983 59.099 58.200 -0.139 0.000 1.295 83 S CB -1.508 61.640 63.200 -0.087 0.000 0.919 83 S HN 1.431 nan 8.310 nan 0.000 0.535 84 N N -0.145 118.408 118.700 -0.244 0.000 2.714 84 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 84 N C -0.118 175.196 175.510 -0.326 0.000 1.024 84 N CA 1.824 54.711 53.050 -0.272 0.000 0.726 84 N CB -0.808 37.589 38.487 -0.151 0.000 0.908 84 N HN 0.998 nan 8.380 nan 0.000 0.542 85 R N 0.136 120.328 120.500 -0.514 0.000 2.633 85 R HA 0.287 4.627 4.340 -0.000 0.000 0.255 85 R C -1.771 174.217 176.300 -0.520 0.000 1.106 85 R CA -0.571 55.305 56.100 -0.374 0.000 0.959 85 R CB 0.921 31.100 30.300 -0.201 0.000 1.259 85 R HN 0.048 nan 8.270 nan 0.000 0.453 86 Y N 4.202 124.465 120.300 -0.062 0.000 2.342 86 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 86 Y C 0.315 176.208 175.900 -0.012 0.000 0.965 86 Y CA -0.738 57.334 58.100 -0.047 0.000 1.159 86 Y CB 1.436 39.867 38.460 -0.048 0.000 1.157 86 Y HN 0.292 nan 8.280 nan 0.000 0.486 87 L N 3.977 125.283 121.223 0.139 0.000 2.461 87 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 87 L C -0.325 176.595 176.870 0.084 0.000 1.197 87 L CA -0.550 54.356 54.840 0.111 0.000 0.836 87 L CB 0.329 42.485 42.059 0.162 0.000 1.105 87 L HN 0.329 nan 8.230 nan 0.000 0.477 88 V N 3.572 123.500 119.914 0.024 0.000 2.398 88 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 88 V C -0.068 176.002 176.094 -0.040 0.000 1.026 88 V CA -0.561 61.733 62.300 -0.009 0.000 0.868 88 V CB 1.828 33.634 31.823 -0.030 0.000 0.982 88 V HN 0.428 nan 8.190 nan 0.000 0.443 89 V N 6.860 126.756 119.914 -0.030 0.000 2.409 89 V HA 0.550 4.669 4.120 -0.000 0.000 0.290 89 V C -0.384 175.648 176.094 -0.104 0.000 1.017 89 V CA -0.302 61.974 62.300 -0.040 0.000 0.841 89 V CB 1.528 33.355 31.823 0.007 0.000 1.003 89 V HN 0.660 nan 8.190 nan 0.000 0.426 90 L N 3.809 124.984 121.223 -0.079 0.000 2.371 90 L HA 0.611 4.951 4.340 -0.000 0.000 0.262 90 L C -0.965 175.885 176.870 -0.033 0.000 1.006 90 L CA -0.927 53.874 54.840 -0.065 0.000 0.818 90 L CB 2.620 44.732 42.059 0.087 0.000 1.354 90 L HN 0.475 nan 8.230 nan 0.000 0.415 91 Y N 0.222 120.597 120.300 0.125 0.000 2.411 91 Y HA 0.052 4.602 4.550 -0.000 0.000 0.333 91 Y C 0.225 176.243 175.900 0.197 0.000 1.186 91 Y CA -0.026 58.164 58.100 0.151 0.000 1.381 91 Y CB 0.468 38.990 38.460 0.102 0.000 1.273 91 Y HN 0.381 nan 8.280 nan 0.000 0.546 92 Y N 4.425 124.902 120.300 0.295 0.000 2.903 92 Y HA -0.119 4.431 4.550 -0.000 0.000 0.338 92 Y C 0.017 176.002 175.900 0.140 0.000 1.265 92 Y CA 0.274 58.499 58.100 0.208 0.000 1.532 92 Y CB 0.284 38.846 38.460 0.170 0.000 1.293 92 Y HN 0.633 nan 8.280 nan 0.000 0.609 93 N N 4.329 122.736 118.700 -0.489 0.000 2.500 93 N HA 0.282 5.022 4.740 -0.000 0.000 0.291 93 N C -0.238 174.842 175.510 -0.716 0.000 1.092 93 N CA 0.288 53.112 53.050 -0.376 0.000 0.890 93 N CB 1.832 40.228 38.487 -0.151 0.000 1.466 93 N HN 0.863 nan 8.380 nan 0.000 0.507 94 A N 3.595 126.133 122.820 -0.470 0.000 1.972 94 A HA -0.173 4.146 4.320 -0.000 0.000 0.219 94 A C 1.877 179.470 177.584 0.014 0.000 1.169 94 A CA 1.169 53.103 52.037 -0.171 0.000 0.635 94 A CB -0.423 18.724 19.000 0.246 0.000 0.810 94 A HN 0.829 nan 8.150 nan 0.000 0.446 95 N N -0.316 118.367 118.700 -0.028 0.000 2.039 95 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 95 N C 1.935 177.423 175.510 -0.038 0.000 1.044 95 N CA 1.583 54.638 53.050 0.009 0.000 0.847 95 N CB -0.220 38.263 38.487 -0.008 0.000 1.030 95 N HN 0.255 nan 8.380 nan 0.000 0.422 96 R N 1.092 121.515 120.500 -0.129 0.000 2.097 96 R HA -0.045 4.295 4.340 -0.000 0.000 0.236 96 R C 2.279 178.421 176.300 -0.263 0.000 1.135 96 R CA 1.700 57.689 56.100 -0.185 0.000 0.934 96 R CB -1.357 28.803 30.300 -0.234 0.000 0.846 96 R HN 0.393 nan 8.270 nan 0.000 0.431 97 A N -0.653 121.925 122.820 -0.403 0.000 1.958 97 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 97 A C 1.489 178.690 177.584 -0.639 0.000 1.178 97 A CA 1.721 53.425 52.037 -0.556 0.000 0.642 97 A CB -0.625 17.931 19.000 -0.739 0.000 0.816 97 A HN 0.357 nan 8.150 nan 0.000 0.453 98 F N -0.648 119.249 119.950 -0.088 0.000 2.684 98 F HA 0.211 4.737 4.527 -0.000 0.000 0.298 98 F C 1.830 177.608 175.800 -0.036 0.000 1.120 98 F CA -0.196 57.780 58.000 -0.040 0.000 1.332 98 F CB -0.026 38.961 39.000 -0.023 0.000 0.986 98 F HN 0.215 nan 8.300 nan 0.000 0.524 99 Q N 0.792 120.609 119.800 0.027 0.000 2.062 99 Q HA -0.208 4.132 4.340 -0.000 0.000 0.209 99 Q C 1.561 177.581 176.000 0.033 0.000 0.996 99 Q CA 1.392 57.205 55.803 0.016 0.000 0.859 99 Q CB -0.045 28.677 28.738 -0.026 0.000 0.920 99 Q HN 0.203 nan 8.270 nan 0.000 0.415 100 K N 0.039 120.454 120.400 0.026 0.000 2.668 100 K HA 0.058 4.377 4.320 -0.000 0.000 0.204 100 K C 0.137 176.770 176.600 0.056 0.000 1.016 100 K CA 0.385 56.692 56.287 0.033 0.000 1.131 100 K CB -0.124 32.390 32.500 0.023 0.000 0.891 100 K HN 0.299 nan 8.250 nan 0.000 0.499 101 M N 0.479 120.125 119.600 0.075 0.000 2.654 101 M HA 0.084 4.563 4.480 -0.000 0.000 0.310 101 M C -0.027 176.301 176.300 0.048 0.000 1.211 101 M CA -0.842 54.502 55.300 0.074 0.000 0.947 101 M CB 1.459 34.121 32.600 0.103 0.000 1.647 101 M HN 0.029 nan 8.290 nan 0.000 0.481 102 D N -0.572 119.849 120.400 0.035 0.000 2.329 102 D HA 0.141 4.781 4.640 -0.000 0.000 0.246 102 D C 0.576 176.887 176.300 0.018 0.000 1.111 102 D CA -0.281 53.733 54.000 0.023 0.000 0.941 102 D CB 0.961 41.771 40.800 0.017 0.000 1.169 102 D HN 0.570 nan 8.370 nan 0.000 0.441 103 T N 0.783 115.345 114.554 0.013 0.000 2.649 103 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 103 T C 1.502 176.203 174.700 0.002 0.000 1.036 103 T CA 1.767 63.872 62.100 0.008 0.000 1.157 103 T CB -0.229 68.642 68.868 0.006 0.000 0.861 103 T HN 0.452 nan 8.240 nan 0.000 0.445 104 K N 0.416 120.816 120.400 0.000 0.000 2.044 104 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 104 K C 2.470 179.063 176.600 -0.012 0.000 1.049 104 K CA 0.935 57.218 56.287 -0.006 0.000 0.945 104 K CB -0.081 32.416 32.500 -0.005 0.000 0.724 104 K HN 0.255 nan 8.250 nan 0.000 0.440 105 K N 1.107 121.503 120.400 -0.007 0.000 2.217 105 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 105 K C 2.076 178.659 176.600 -0.027 0.000 1.051 105 K CA 0.876 57.155 56.287 -0.013 0.000 0.952 105 K CB 0.092 32.592 32.500 0.000 0.000 0.736 105 K HN 0.038 nan 8.250 nan 0.000 0.453 106 K N 1.702 122.096 120.400 -0.009 0.000 2.001 106 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 106 K C 2.054 178.624 176.600 -0.049 0.000 1.048 106 K CA 1.611 57.890 56.287 -0.013 0.000 0.932 106 K CB 0.032 32.551 32.500 0.031 0.000 0.715 106 K HN 0.076 nan 8.250 nan 0.000 0.437 107 E N 0.429 120.611 120.200 -0.031 0.000 2.130 107 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 107 E C 1.611 178.179 176.600 -0.054 0.000 0.998 107 E CA 1.771 58.151 56.400 -0.034 0.000 0.806 107 E CB 0.109 29.796 29.700 -0.021 0.000 0.738 107 E HN 0.396 nan 8.360 nan 0.000 0.459 108 E N -0.264 119.899 120.200 -0.061 0.000 2.107 108 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 108 E C 2.052 178.584 176.600 -0.113 0.000 0.982 108 E CA 0.980 57.337 56.400 -0.072 0.000 0.809 108 E CB -0.024 29.642 29.700 -0.058 0.000 0.756 108 E HN 0.102 nan 8.360 nan 0.000 0.459 109 Q N 1.016 120.716 119.800 -0.166 0.000 2.050 109 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 109 Q C 1.983 177.813 176.000 -0.283 0.000 0.980 109 Q CA 1.478 57.102 55.803 -0.298 0.000 0.840 109 Q CB -0.269 28.158 28.738 -0.519 0.000 0.898 109 Q HN 0.285 nan 8.270 nan 0.000 0.424 110 L N 0.228 121.326 121.223 -0.209 0.000 2.046 110 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 110 L C 2.582 179.413 176.870 -0.065 0.000 1.077 110 L CA 1.696 56.470 54.840 -0.109 0.000 0.747 110 L CB -0.599 41.431 42.059 -0.049 0.000 0.896 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 K N 0.584 120.943 120.400 -0.067 0.000 2.009 111 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 111 K C 2.205 178.765 176.600 -0.066 0.000 1.049 111 K CA 1.569 57.823 56.287 -0.055 0.000 0.929 111 K CB -0.172 32.297 32.500 -0.053 0.000 0.714 111 K HN 0.071 nan 8.250 nan 0.000 0.440 112 L N 1.168 122.340 121.223 -0.086 0.000 2.013 112 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 112 L C 2.310 179.127 176.870 -0.089 0.000 1.073 112 L CA 1.581 56.362 54.840 -0.099 0.000 0.753 112 L CB -0.337 41.662 42.059 -0.101 0.000 0.890 112 L HN 0.251 nan 8.230 nan 0.000 0.432 113 L N -1.132 120.075 121.223 -0.027 0.000 2.093 113 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 113 L C 2.561 179.484 176.870 0.088 0.000 1.085 113 L CA 1.272 56.174 54.840 0.103 0.000 0.755 113 L CB -0.502 41.629 42.059 0.119 0.000 0.904 113 L HN 0.244 nan 8.230 nan 0.000 0.435 114 K N 0.421 120.838 120.400 0.029 0.000 2.025 114 K HA -0.164 4.155 4.320 -0.000 0.000 0.207 114 K C 1.961 178.553 176.600 -0.015 0.000 1.049 114 K CA 1.282 57.582 56.287 0.022 0.000 0.933 114 K CB 0.077 32.584 32.500 0.010 0.000 0.714 114 K HN 0.274 nan 8.250 nan 0.000 0.438 115 E N 0.351 120.519 120.200 -0.054 0.000 2.028 115 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 115 E C 2.025 178.542 176.600 -0.139 0.000 0.988 115 E CA 1.209 57.559 56.400 -0.083 0.000 0.799 115 E CB 0.023 29.671 29.700 -0.087 0.000 0.755 115 E HN 0.237 nan 8.360 nan 0.000 0.447 116 K N -0.531 119.715 120.400 -0.257 0.000 2.228 116 K HA -0.078 4.241 4.320 -0.000 0.000 0.202 116 K C 0.834 177.109 176.600 -0.542 0.000 1.051 116 K CA 0.937 56.925 56.287 -0.500 0.000 0.960 116 K CB 0.301 32.317 32.500 -0.807 0.000 0.743 116 K HN 0.105 nan 8.250 nan 0.000 0.458 117 Y N -1.825 118.467 120.300 -0.013 0.000 2.448 117 Y HA 0.287 4.837 4.550 -0.000 0.000 0.257 117 Y C 0.918 176.814 175.900 -0.006 0.000 1.089 117 Y CA -0.134 57.959 58.100 -0.011 0.000 1.245 117 Y CB 1.205 39.657 38.460 -0.012 0.000 1.282 117 Y HN 0.119 nan 8.280 nan 0.000 0.529 118 G N 1.845 110.713 108.800 0.112 0.000 2.176 118 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.252 118 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.252 118 G C 0.112 175.060 174.900 0.080 0.000 1.024 118 G CA 0.316 45.459 45.100 0.071 0.000 0.755 118 G HN 0.445 nan 8.290 nan 0.000 0.507 119 I N -1.699 118.938 120.570 0.111 0.000 2.581 119 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 119 I C 0.571 176.742 176.117 0.091 0.000 1.047 119 I CA -1.268 60.096 61.300 0.107 0.000 1.374 119 I CB 0.839 38.927 38.000 0.145 0.000 1.423 119 I HN 0.195 nan 8.210 nan 0.000 0.549 120 N N 3.351 122.100 118.700 0.082 0.000 2.454 120 N HA -0.029 4.711 4.740 -0.000 0.000 0.260 120 N C 0.376 175.929 175.510 0.073 0.000 1.218 120 N CA 0.649 53.737 53.050 0.063 0.000 0.904 120 N CB 0.708 39.225 38.487 0.050 0.000 1.065 120 N HN 0.942 nan 8.380 nan 0.000 0.462 121 T N -0.922 113.662 114.554 0.050 0.000 3.129 121 T HA 0.143 4.493 4.350 -0.000 0.000 0.267 121 T C -0.142 174.574 174.700 0.027 0.000 1.018 121 T CA -0.599 61.528 62.100 0.045 0.000 0.903 121 T CB 0.159 69.048 68.868 0.034 0.000 1.067 121 T HN 0.358 nan 8.240 nan 0.000 0.549 122 D N 3.482 123.896 120.400 0.022 0.000 2.362 122 D HA 0.303 4.943 4.640 -0.000 0.000 0.242 122 D C -2.385 173.920 176.300 0.008 0.000 1.132 122 D CA -1.654 52.354 54.000 0.014 0.000 0.907 122 D CB 0.891 41.698 40.800 0.013 0.000 1.195 122 D HN 0.161 nan 8.370 nan 0.000 0.429 123 P HA 0.132 nan 4.420 nan 0.000 0.271 123 P C -2.388 174.913 177.300 0.002 0.000 1.233 123 P CA -0.789 62.310 63.100 -0.002 0.000 0.789 123 P CB -0.346 31.354 31.700 0.000 0.000 0.951 124 P HA -0.027 nan 4.420 nan 0.000 0.270 124 P C -1.166 176.145 177.300 0.017 0.000 1.221 124 P CA 0.142 63.251 63.100 0.015 0.000 0.788 124 P CB 0.447 32.157 31.700 0.017 0.000 0.904 125 K N 0.000 120.415 120.400 0.025 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 125 K CA 0.000 56.299 56.287 0.021 0.000 0.838 125 K CB 0.000 32.514 32.500 0.024 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543