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 3dx6_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.200 176.117 0.138 0.000 1.063 1 I CA 0.000 61.352 61.300 0.087 0.000 1.566 1 I CB 0.000 38.027 38.000 0.044 0.000 1.214 2 Q N 0.913 120.838 119.800 0.209 0.000 2.384 2 Q HA 0.394 4.752 4.340 0.029 0.000 0.264 2 Q C -0.049 176.054 176.000 0.172 0.000 0.825 2 Q CA 0.060 55.953 55.803 0.151 0.000 0.984 2 Q CB 1.112 29.905 28.738 0.092 0.000 1.183 2 Q HN 0.335 nan 8.270 nan 0.000 0.537 3 R N 0.191 120.844 120.500 0.256 0.000 2.513 3 R HA 0.468 4.825 4.340 0.029 0.000 0.301 3 R C -1.073 175.342 176.300 0.191 0.000 0.968 3 R CA -0.279 55.942 56.100 0.203 0.000 0.872 3 R CB 2.163 32.573 30.300 0.185 0.000 1.177 3 R HN -0.161 nan 8.270 nan 0.000 0.444 4 T N 3.970 118.594 114.554 0.117 0.000 2.909 4 T HA 0.349 4.716 4.350 0.029 0.000 0.289 4 T C -2.200 172.500 174.700 0.000 0.000 1.005 4 T CA -1.910 60.212 62.100 0.037 0.000 1.084 4 T CB 0.735 69.643 68.868 0.067 0.000 0.975 4 T HN 0.325 nan 8.240 nan 0.000 0.509 5 P HA 0.241 nan 4.420 nan 0.000 0.276 5 P C -0.692 176.618 177.300 0.017 0.000 1.230 5 P CA -0.369 62.719 63.100 -0.020 0.000 0.776 5 P CB 0.607 32.155 31.700 -0.254 0.000 0.888 6 K N 2.716 123.155 120.400 0.066 0.000 2.202 6 K HA 0.490 4.828 4.320 0.029 0.000 0.264 6 K C 0.084 176.716 176.600 0.053 0.000 1.010 6 K CA -0.394 55.929 56.287 0.060 0.000 0.940 6 K CB 0.509 33.054 32.500 0.076 0.000 0.983 6 K HN 0.460 nan 8.250 nan 0.000 0.475 7 I N 2.210 122.824 120.570 0.074 0.000 2.512 7 I HA 0.159 4.346 4.170 0.029 0.000 0.287 7 I C -0.813 175.402 176.117 0.164 0.000 1.069 7 I CA -0.613 60.744 61.300 0.095 0.000 1.056 7 I CB 1.969 40.002 38.000 0.055 0.000 1.229 7 I HN 0.413 nan 8.210 nan 0.000 0.429 8 Q N 5.429 125.390 119.800 0.268 0.000 2.330 8 Q HA 0.637 4.995 4.340 0.029 0.000 0.269 8 Q C -1.280 175.003 176.000 0.472 0.000 1.022 8 Q CA -0.861 55.158 55.803 0.360 0.000 0.796 8 Q CB 3.581 32.543 28.738 0.372 0.000 1.271 8 Q HN 0.404 nan 8.270 nan 0.000 0.450 9 V N 3.680 123.843 119.914 0.416 0.000 2.417 9 V HA 0.636 4.774 4.120 0.029 0.000 0.291 9 V C -0.930 175.490 176.094 0.544 0.000 1.024 9 V CA -0.708 61.794 62.300 0.336 0.000 0.861 9 V CB 0.262 32.242 31.823 0.262 0.000 0.985 9 V HN 0.768 nan 8.190 nan 0.000 0.436 10 Y N 1.582 122.017 120.300 0.225 0.000 2.741 10 Y HA 0.750 5.315 4.550 0.026 0.000 0.339 10 Y C -0.383 175.571 175.900 0.091 0.000 1.226 10 Y CA -1.181 57.103 58.100 0.306 0.000 1.072 10 Y CB 0.857 39.445 38.460 0.214 0.000 1.331 10 Y HN 0.577 nan 8.280 nan 0.000 0.453 11 S N 0.837 116.730 115.700 0.321 0.000 2.651 11 S HA 0.485 4.973 4.470 0.029 0.000 0.291 11 S C 0.722 175.433 174.600 0.186 0.000 1.141 11 S CA -0.503 57.785 58.200 0.146 0.000 1.027 11 S CB 2.268 65.675 63.200 0.345 0.000 1.043 11 S HN 1.025 nan 8.310 nan 0.000 0.530 12 R N 0.482 121.014 120.500 0.055 0.000 2.066 12 R HA -0.032 4.326 4.340 0.029 0.000 0.232 12 R C 0.185 176.349 176.300 -0.225 0.000 1.131 12 R CA 1.167 57.180 56.100 -0.145 0.000 0.955 12 R CB -0.202 29.890 30.300 -0.346 0.000 0.851 12 R HN 0.786 nan 8.270 nan 0.000 0.432 13 H N -0.405 118.772 119.070 0.178 0.000 2.651 13 H HA 0.343 4.917 4.556 0.030 0.000 0.353 13 H C -2.318 173.111 175.328 0.168 0.000 1.178 13 H CA -2.867 53.266 56.048 0.142 0.000 1.224 13 H CB 0.909 30.739 29.762 0.113 0.000 1.702 13 H HN 0.038 nan 8.280 nan 0.000 0.550 14 P HA 0.017 nan 4.420 nan 0.000 0.264 14 P C -0.552 176.880 177.300 0.219 0.000 1.183 14 P CA 0.066 63.293 63.100 0.212 0.000 0.763 14 P CB 0.291 32.076 31.700 0.143 0.000 0.807 15 A N 3.043 126.018 122.820 0.258 0.000 2.450 15 A HA 0.257 4.594 4.320 0.029 0.000 0.255 15 A C 0.193 177.865 177.584 0.146 0.000 1.096 15 A CA 0.059 52.255 52.037 0.265 0.000 0.778 15 A CB -0.246 19.049 19.000 0.491 0.000 1.031 15 A HN 0.588 nan 8.150 nan 0.000 0.494 16 E N 2.846 123.095 120.200 0.082 0.000 2.265 16 E HA 0.176 4.544 4.350 0.029 0.000 0.262 16 E C -0.976 175.630 176.600 0.009 0.000 0.889 16 E CA -0.840 55.586 56.400 0.042 0.000 0.789 16 E CB 0.682 30.396 29.700 0.023 0.000 1.221 16 E HN 0.755 nan 8.360 nan 0.000 0.414 17 N N 2.295 121.010 118.700 0.025 0.000 2.294 17 N HA 0.012 4.770 4.740 0.029 0.000 0.263 17 N C 0.936 176.436 175.510 -0.017 0.000 1.281 17 N CA 1.727 54.784 53.050 0.012 0.000 0.846 17 N CB 0.907 39.414 38.487 0.034 0.000 1.061 17 N HN 0.917 nan 8.380 nan 0.000 0.478 18 G N 0.961 109.735 108.800 -0.044 0.000 2.179 18 G HA2 -0.305 3.673 3.960 0.029 0.000 0.260 18 G HA3 -0.305 3.673 3.960 0.029 0.000 0.260 18 G C 0.201 175.058 174.900 -0.071 0.000 0.977 18 G CA 0.378 45.449 45.100 -0.049 0.000 0.641 18 G HN 0.640 nan 8.290 nan 0.000 0.533 19 K N 1.168 121.513 120.400 -0.091 0.000 2.213 19 K HA 0.565 4.903 4.320 0.029 0.000 0.270 19 K C 0.471 176.980 176.600 -0.152 0.000 1.002 19 K CA -0.103 56.128 56.287 -0.094 0.000 0.868 19 K CB 1.004 33.465 32.500 -0.064 0.000 1.093 19 K HN 0.099 nan 8.250 nan 0.000 0.454 20 S N 3.057 118.679 115.700 -0.130 0.000 2.560 20 S HA 0.082 4.570 4.470 0.029 0.000 0.284 20 S C -0.308 174.223 174.600 -0.115 0.000 1.327 20 S CA -0.080 58.024 58.200 -0.160 0.000 1.055 20 S CB 0.208 63.340 63.200 -0.115 0.000 0.868 20 S HN 0.789 nan 8.310 nan 0.000 0.506 21 N N 1.412 120.017 118.700 -0.159 0.000 3.277 21 N HA 0.476 5.234 4.740 0.029 0.000 0.278 21 N C -2.113 173.441 175.510 0.073 0.000 1.544 21 N CA -0.565 52.530 53.050 0.074 0.000 0.869 21 N CB 0.721 39.180 38.487 -0.048 0.000 1.584 21 N HN 0.485 nan 8.380 nan 0.000 0.564 22 F N 0.851 120.949 119.950 0.246 0.000 2.507 22 F HA 0.510 5.054 4.527 0.028 0.000 0.325 22 F C -0.073 175.680 175.800 -0.078 0.000 1.116 22 F CA -0.766 57.312 58.000 0.131 0.000 0.930 22 F CB 1.605 40.608 39.000 0.005 0.000 1.146 22 F HN 0.231 nan 8.300 nan 0.000 0.447 23 L N 4.953 125.969 121.223 -0.346 0.000 2.275 23 L HA 0.537 4.895 4.340 0.029 0.000 0.288 23 L C -0.965 175.653 176.870 -0.420 0.000 1.046 23 L CA -0.166 54.133 54.840 -0.902 0.000 0.805 23 L CB 0.402 41.485 42.059 -1.626 0.000 1.193 23 L HN 0.451 nan 8.230 nan 0.000 0.426 24 N N 3.703 122.104 118.700 -0.498 0.000 2.314 24 N HA 0.421 5.179 4.740 0.029 0.000 0.304 24 N C -1.477 173.807 175.510 -0.376 0.000 1.073 24 N CA -0.333 52.456 53.050 -0.436 0.000 0.822 24 N CB 1.899 39.862 38.487 -0.874 0.000 1.280 24 N HN 0.639 nan 8.380 nan 0.000 0.489 25 c N 3.490 122.053 118.600 -0.061 0.000 2.344 25 c HA 0.436 5.023 4.570 0.029 0.000 0.326 25 c C -1.029 173.242 174.090 0.302 0.000 1.201 25 c CA -0.748 55.635 56.329 0.089 0.000 1.410 25 c CB -1.204 41.343 42.510 0.061 0.000 2.070 25 c HN 0.672 nan 8.230 nan 0.000 0.445 26 Y N 6.707 127.160 120.300 0.254 0.000 2.353 26 Y HA 0.572 5.142 4.550 0.034 0.000 0.340 26 Y C -0.042 176.032 175.900 0.289 0.000 0.972 26 Y CA -0.568 57.730 58.100 0.329 0.000 1.157 26 Y CB 1.216 39.932 38.460 0.425 0.000 1.157 26 Y HN 0.676 nan 8.280 nan 0.000 0.495 27 V N 3.609 123.510 119.914 -0.022 0.000 2.513 27 V HA 0.951 5.089 4.120 0.029 0.000 0.299 27 V C -0.539 175.551 176.094 -0.007 0.000 1.035 27 V CA -0.225 62.058 62.300 -0.028 0.000 0.889 27 V CB 0.947 32.744 31.823 -0.044 0.000 0.988 27 V HN 0.852 nan 8.190 nan 0.000 0.440 28 S N 1.769 117.524 115.700 0.091 0.000 2.596 28 S HA 0.820 5.308 4.470 0.029 0.000 0.270 28 S C 0.557 175.287 174.600 0.216 0.000 1.155 28 S CA 0.103 58.364 58.200 0.101 0.000 0.827 28 S CB 1.170 64.246 63.200 -0.208 0.000 1.130 28 S HN 2.663 nan 8.310 nan 0.000 0.467 29 G N 0.362 109.228 108.800 0.110 0.000 2.148 29 G HA2 -0.193 3.784 3.960 0.029 0.000 0.254 29 G HA3 -0.193 3.784 3.960 0.029 0.000 0.254 29 G C -0.184 174.801 174.900 0.141 0.000 0.981 29 G CA 0.596 45.755 45.100 0.099 0.000 0.670 29 G HN 1.709 nan 8.290 nan 0.000 0.528 30 F N -0.718 119.280 119.950 0.080 0.000 2.440 30 F HA 0.904 5.447 4.527 0.027 0.000 0.328 30 F C 0.107 176.081 175.800 0.290 0.000 1.070 30 F CA -1.611 56.409 58.000 0.033 0.000 1.011 30 F CB 1.455 40.295 39.000 -0.266 0.000 1.226 30 F HN 0.167 nan 8.300 nan 0.000 0.491 31 H N 1.600 120.910 119.070 0.400 0.000 3.129 31 H HA 0.316 4.887 4.556 0.025 0.000 0.342 31 H C -3.028 172.586 175.328 0.477 0.000 1.092 31 H CA -1.518 54.795 56.048 0.442 0.000 1.310 31 H CB 3.062 32.956 29.762 0.221 0.000 1.932 31 H HN 0.468 nan 8.280 nan 0.000 0.507 32 P HA 0.055 nan 4.420 nan 0.000 0.286 32 P C 0.654 178.072 177.300 0.197 0.000 1.293 32 P CA -0.117 63.094 63.100 0.186 0.000 0.770 32 P CB 0.866 32.632 31.700 0.111 0.000 1.206 33 S N -2.650 112.890 115.700 -0.267 0.000 2.461 33 S HA -0.009 4.478 4.470 0.029 0.000 0.228 33 S C 0.516 175.120 174.600 0.007 0.000 1.005 33 S CA 0.280 58.192 58.200 -0.480 0.000 0.942 33 S CB -0.898 61.543 63.200 -1.264 0.000 0.776 33 S HN 0.306 nan 8.310 nan 0.000 0.514 34 D N 1.627 122.012 120.400 -0.026 0.000 2.450 34 D HA 0.469 5.126 4.640 0.029 0.000 0.247 34 D C -0.537 175.773 176.300 0.016 0.000 1.162 34 D CA 0.520 54.501 54.000 -0.031 0.000 0.879 34 D CB 0.659 41.413 40.800 -0.077 0.000 1.163 34 D HN 0.403 nan 8.370 nan 0.000 0.472 35 I N 1.172 121.717 120.570 -0.040 0.000 2.775 35 I HA 0.183 4.371 4.170 0.029 0.000 0.295 35 I C -1.312 174.720 176.117 -0.142 0.000 1.287 35 I CA -0.697 60.533 61.300 -0.117 0.000 1.029 35 I CB 2.110 39.874 38.000 -0.393 0.000 1.282 35 I HN 0.134 nan 8.210 nan 0.000 0.426 36 E N 5.882 125.980 120.200 -0.170 0.000 2.158 36 E HA 0.647 5.014 4.350 0.029 0.000 0.271 36 E C -1.880 174.541 176.600 -0.299 0.000 0.911 36 E CA -0.613 55.673 56.400 -0.190 0.000 0.767 36 E CB 1.863 31.485 29.700 -0.130 0.000 1.120 36 E HN 0.385 nan 8.360 nan 0.000 0.405 37 V N 4.774 124.405 119.914 -0.471 0.000 2.525 37 V HA 0.349 4.487 4.120 0.029 0.000 0.299 37 V C -0.865 174.934 176.094 -0.492 0.000 1.034 37 V CA -0.946 60.963 62.300 -0.651 0.000 0.863 37 V CB 1.875 32.868 31.823 -1.383 0.000 0.999 37 V HN 0.712 nan 8.190 nan 0.000 0.423 38 D N 4.160 124.390 120.400 -0.284 0.000 2.350 38 D HA 0.586 5.243 4.640 0.029 0.000 0.245 38 D C -0.557 175.669 176.300 -0.124 0.000 1.036 38 D CA -0.309 53.591 54.000 -0.167 0.000 0.848 38 D CB 2.835 43.572 40.800 -0.105 0.000 1.307 38 D HN 0.312 nan 8.370 nan 0.000 0.469 39 L N 1.813 122.991 121.223 -0.076 0.000 2.307 39 L HA 0.458 4.815 4.340 0.029 0.000 0.282 39 L C -0.130 176.734 176.870 -0.011 0.000 1.051 39 L CA -0.677 54.139 54.840 -0.041 0.000 0.804 39 L CB 0.882 42.914 42.059 -0.045 0.000 1.197 39 L HN 0.120 nan 8.230 nan 0.000 0.431 40 L N 3.713 124.943 121.223 0.012 0.000 2.329 40 L HA 0.534 4.891 4.340 0.029 0.000 0.279 40 L C -0.257 176.609 176.870 -0.008 0.000 1.014 40 L CA -0.634 54.205 54.840 -0.000 0.000 0.814 40 L CB 1.980 44.032 42.059 -0.012 0.000 1.257 40 L HN 0.535 nan 8.230 nan 0.000 0.424 41 K N 3.601 123.952 120.400 -0.081 0.000 2.425 41 K HA 0.265 4.603 4.320 0.029 0.000 0.259 41 K C -0.429 176.035 176.600 -0.228 0.000 0.978 41 K CA -0.465 55.642 56.287 -0.299 0.000 0.883 41 K CB 0.632 33.018 32.500 -0.189 0.000 1.110 41 K HN 0.648 nan 8.250 nan 0.000 0.436 42 N N 3.358 121.903 118.700 -0.258 0.000 2.725 42 N HA -0.216 4.542 4.740 0.029 0.000 0.251 42 N C 0.542 176.005 175.510 -0.079 0.000 1.031 42 N CA 1.426 54.393 53.050 -0.138 0.000 0.720 42 N CB -1.216 37.200 38.487 -0.118 0.000 0.930 42 N HN 1.122 nan 8.380 nan 0.000 0.543 43 G N -1.480 107.280 108.800 -0.066 0.000 2.205 43 G HA2 -0.327 3.650 3.960 0.029 0.000 0.261 43 G HA3 -0.327 3.650 3.960 0.029 0.000 0.261 43 G C -0.158 174.721 174.900 -0.035 0.000 0.980 43 G CA 0.810 45.887 45.100 -0.038 0.000 0.632 43 G HN 0.470 nan 8.290 nan 0.000 0.533 44 E N 0.137 120.312 120.200 -0.042 0.000 2.202 44 E HA 0.446 4.813 4.350 0.029 0.000 0.272 44 E C 0.337 176.921 176.600 -0.026 0.000 0.951 44 E CA -1.001 55.380 56.400 -0.031 0.000 0.813 44 E CB 1.286 30.970 29.700 -0.028 0.000 1.151 44 E HN 0.381 nan 8.360 nan 0.000 0.398 45 R N 2.415 122.903 120.500 -0.021 0.000 2.449 45 R HA 0.144 4.501 4.340 0.029 0.000 0.296 45 R C 0.013 176.309 176.300 -0.007 0.000 1.047 45 R CA -0.136 55.954 56.100 -0.018 0.000 1.018 45 R CB 0.117 30.404 30.300 -0.021 0.000 0.962 45 R HN 0.469 nan 8.270 nan 0.000 0.428 46 I N 3.601 124.172 120.570 0.001 0.000 2.496 46 I HA 0.022 4.210 4.170 0.029 0.000 0.285 46 I C 0.934 177.055 176.117 0.006 0.000 1.080 46 I CA 0.257 61.565 61.300 0.014 0.000 1.404 46 I CB 0.944 38.961 38.000 0.029 0.000 1.403 46 I HN 0.572 nan 8.210 nan 0.000 0.539 47 E N 6.542 126.746 120.200 0.007 0.000 2.343 47 E HA 0.118 4.485 4.350 0.029 0.000 0.269 47 E C -0.251 176.351 176.600 0.003 0.000 1.047 47 E CA -0.467 55.936 56.400 0.005 0.000 0.874 47 E CB 0.575 30.278 29.700 0.004 0.000 1.033 47 E HN 0.454 nan 8.360 nan 0.000 0.409 48 K N 0.583 120.985 120.400 0.003 0.000 3.129 48 K HA -0.145 4.192 4.320 0.029 0.000 0.273 48 K C -0.461 176.125 176.600 -0.023 0.000 1.123 48 K CA 0.236 56.520 56.287 -0.005 0.000 0.800 48 K CB -1.944 30.553 32.500 -0.005 0.000 1.238 48 K HN 0.306 nan 8.250 nan 0.000 0.492 49 V N 1.470 121.377 119.914 -0.012 0.000 2.763 49 V HA -0.050 4.088 4.120 0.029 0.000 0.306 49 V C 1.098 177.136 176.094 -0.094 0.000 1.059 49 V CA 0.620 62.897 62.300 -0.038 0.000 1.138 49 V CB 0.893 32.737 31.823 0.035 0.000 0.940 49 V HN 0.186 nan 8.190 nan 0.000 0.489 50 E N 2.734 122.723 120.200 -0.352 0.000 2.232 50 E HA 0.658 5.026 4.350 0.029 0.000 0.264 50 E C -1.058 175.168 176.600 -0.623 0.000 0.973 50 E CA -0.678 55.395 56.400 -0.544 0.000 0.849 50 E CB 1.881 31.109 29.700 -0.786 0.000 1.198 50 E HN 0.972 nan 8.360 nan 0.000 0.407 51 H N -2.392 116.398 119.070 -0.467 0.000 2.985 51 H HA 0.458 5.033 4.556 0.032 0.000 0.360 51 H C -0.760 174.518 175.328 -0.083 0.000 1.221 51 H CA -1.069 54.730 56.048 -0.415 0.000 1.121 51 H CB 0.861 30.013 29.762 -1.017 0.000 1.854 51 H HN 0.426 nan 8.280 nan 0.000 0.551 52 S N 0.359 116.129 115.700 0.117 0.000 2.634 52 S HA 0.146 4.633 4.470 0.029 0.000 0.261 52 S C -0.255 174.413 174.600 0.113 0.000 1.271 52 S CA -0.804 57.466 58.200 0.117 0.000 0.985 52 S CB 0.543 63.850 63.200 0.180 0.000 0.968 52 S HN 0.692 nan 8.310 nan 0.000 0.568 53 D N 0.730 121.170 120.400 0.066 0.000 2.304 53 D HA 0.199 4.856 4.640 0.029 0.000 0.250 53 D C -0.041 176.291 176.300 0.055 0.000 1.107 53 D CA -0.375 53.662 54.000 0.062 0.000 0.885 53 D CB 0.995 41.810 40.800 0.025 0.000 1.192 53 D HN 0.452 nan 8.370 nan 0.000 0.436 54 L N 2.482 123.745 121.223 0.066 0.000 2.700 54 L HA -0.043 4.314 4.340 0.029 0.000 0.276 54 L C 0.165 177.039 176.870 0.007 0.000 1.200 54 L CA 1.077 55.944 54.840 0.046 0.000 0.951 54 L CB -0.009 42.077 42.059 0.045 0.000 1.226 54 L HN 0.209 nan 8.230 nan 0.000 0.489 55 S N 4.052 119.647 115.700 -0.174 0.000 2.740 55 S HA 0.908 5.395 4.470 0.029 0.000 0.300 55 S C -1.015 173.331 174.600 -0.423 0.000 1.147 55 S CA -0.484 57.490 58.200 -0.377 0.000 0.871 55 S CB 0.975 63.847 63.200 -0.547 0.000 1.173 55 S HN 0.514 nan 8.310 nan 0.000 0.510 56 F N -0.836 118.889 119.950 -0.376 0.000 2.686 56 F HA 0.807 5.351 4.527 0.029 0.000 0.311 56 F C -0.288 175.521 175.800 0.015 0.000 1.128 56 F CA -0.950 56.893 58.000 -0.262 0.000 0.946 56 F CB 0.877 39.624 39.000 -0.422 0.000 1.336 56 F HN 0.393 nan 8.300 nan 0.000 0.457 57 S N 0.413 116.286 115.700 0.288 0.000 2.713 57 S HA 0.322 4.810 4.470 0.029 0.000 0.277 57 S C 0.853 175.447 174.600 -0.009 0.000 1.168 57 S CA -0.926 57.367 58.200 0.155 0.000 0.994 57 S CB 1.277 64.555 63.200 0.130 0.000 1.054 57 S HN 0.684 nan 8.310 nan 0.000 0.555 58 K N 0.919 121.250 120.400 -0.115 0.000 2.209 58 K HA -0.121 4.216 4.320 0.029 0.000 0.204 58 K C 0.730 177.069 176.600 -0.434 0.000 1.048 58 K CA 1.385 57.505 56.287 -0.278 0.000 0.940 58 K CB -0.264 32.121 32.500 -0.192 0.000 0.729 58 K HN 0.612 nan 8.250 nan 0.000 0.451 59 D N -1.343 118.910 120.400 -0.244 0.000 2.319 59 D HA -0.116 4.541 4.640 0.029 0.000 0.230 59 D C -0.168 176.088 176.300 -0.073 0.000 1.094 59 D CA -0.159 53.734 54.000 -0.178 0.000 0.856 59 D CB -0.530 40.247 40.800 -0.038 0.000 0.915 59 D HN 0.329 nan 8.370 nan 0.000 0.517 60 W N 0.003 121.278 121.300 -0.041 0.000 2.062 60 W HA -0.295 4.380 4.660 0.025 0.000 0.257 60 W C 0.376 176.675 176.519 -0.367 0.000 1.024 60 W CA 0.505 57.701 57.345 -0.247 0.000 0.471 60 W CB -2.483 26.791 29.460 -0.310 0.000 2.039 60 W HN 0.216 nan 8.180 nan 0.000 1.321 61 S N 0.512 116.193 115.700 -0.032 0.000 2.584 61 S HA 0.644 5.131 4.470 0.029 0.000 0.273 61 S C -0.223 174.201 174.600 -0.293 0.000 1.311 61 S CA -0.718 57.409 58.200 -0.122 0.000 1.034 61 S CB 0.965 64.168 63.200 0.005 0.000 0.939 61 S HN 0.059 nan 8.310 nan 0.000 0.513 62 F N 1.591 121.308 119.950 -0.389 0.000 2.370 62 F HA 0.564 5.105 4.527 0.024 0.000 0.324 62 F C 0.193 175.631 175.800 -0.602 0.000 1.116 62 F CA -0.599 57.039 58.000 -0.604 0.000 1.123 62 F CB 0.838 39.243 39.000 -0.991 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.350 119.926 120.300 -0.041 0.000 2.534 63 Y HA 0.844 5.410 4.550 0.026 0.000 0.345 63 Y C -2.006 174.043 175.900 0.247 0.000 1.031 63 Y CA -1.889 56.254 58.100 0.071 0.000 1.022 63 Y CB 1.150 39.635 38.460 0.041 0.000 1.292 63 Y HN 0.464 nan 8.280 nan 0.000 0.459 64 L N 3.591 125.099 121.223 0.475 0.000 2.434 64 L HA 0.526 4.883 4.340 0.029 0.000 0.260 64 L C -1.680 175.472 176.870 0.469 0.000 0.983 64 L CA -1.080 54.005 54.840 0.409 0.000 0.820 64 L CB 2.599 44.864 42.059 0.344 0.000 1.361 64 L HN 0.729 nan 8.230 nan 0.000 0.410 65 L N 2.240 123.718 121.223 0.425 0.000 2.305 65 L HA 0.534 4.891 4.340 0.029 0.000 0.284 65 L C -1.344 175.706 176.870 0.300 0.000 1.013 65 L CA 0.033 55.146 54.840 0.456 0.000 0.819 65 L CB 0.924 43.216 42.059 0.389 0.000 1.227 65 L HN 0.259 nan 8.230 nan 0.000 0.417 66 Y N 5.475 125.948 120.300 0.288 0.000 2.342 66 Y HA 0.605 5.174 4.550 0.032 0.000 0.334 66 Y C -0.593 175.417 175.900 0.184 0.000 1.067 66 Y CA -0.146 58.064 58.100 0.182 0.000 1.128 66 Y CB 1.357 39.855 38.460 0.063 0.000 1.200 66 Y HN 0.586 nan 8.280 nan 0.000 0.464 67 Y N -0.726 119.657 120.300 0.138 0.000 2.571 67 Y HA 0.798 5.365 4.550 0.028 0.000 0.341 67 Y C -0.906 175.052 175.900 0.097 0.000 1.076 67 Y CA -1.301 56.840 58.100 0.068 0.000 1.029 67 Y CB 1.878 40.372 38.460 0.057 0.000 1.308 67 Y HN 0.529 nan 8.280 nan 0.000 0.461 68 T N 0.855 115.523 114.554 0.190 0.000 2.885 68 T HA 0.308 4.675 4.350 0.029 0.000 0.322 68 T C -1.609 173.086 174.700 -0.008 0.000 1.387 68 T CA -0.743 61.406 62.100 0.081 0.000 1.041 68 T CB 1.466 70.314 68.868 -0.032 0.000 1.287 68 T HN 0.814 nan 8.240 nan 0.000 0.491 69 E N 2.106 122.197 120.200 -0.182 0.000 2.373 69 E HA 0.514 4.882 4.350 0.029 0.000 0.267 69 E C -0.738 175.813 176.600 -0.083 0.000 1.032 69 E CA -0.189 55.938 56.400 -0.454 0.000 0.889 69 E CB 0.587 29.969 29.700 -0.529 0.000 0.984 69 E HN 0.442 nan 8.360 nan 0.000 0.425 70 F N -1.438 118.284 119.950 -0.380 0.000 2.678 70 F HA 0.386 4.932 4.527 0.032 0.000 0.308 70 F C -1.289 174.361 175.800 -0.249 0.000 1.118 70 F CA -1.235 56.584 58.000 -0.300 0.000 0.959 70 F CB 1.109 39.831 39.000 -0.463 0.000 1.305 70 F HN 0.071 nan 8.300 nan 0.000 0.443 71 T N 4.983 119.288 114.554 -0.415 0.000 2.874 71 T HA 0.468 4.835 4.350 0.029 0.000 0.321 71 T C -2.711 171.720 174.700 -0.449 0.000 1.075 71 T CA -1.101 60.729 62.100 -0.450 0.000 0.966 71 T CB 1.029 69.786 68.868 -0.184 0.000 1.001 71 T HN 0.459 nan 8.240 nan 0.000 0.476 72 P HA 0.311 nan 4.420 nan 0.000 0.272 72 P C -0.189 177.126 177.300 0.024 0.000 1.230 72 P CA -0.210 62.745 63.100 -0.240 0.000 0.788 72 P CB 0.774 32.383 31.700 -0.152 0.000 0.949 73 T N -3.297 111.372 114.554 0.191 0.000 2.804 73 T HA 0.224 4.592 4.350 0.029 0.000 0.290 73 T C 0.884 175.685 174.700 0.168 0.000 1.099 73 T CA -0.629 61.555 62.100 0.139 0.000 1.011 73 T CB 1.559 70.496 68.868 0.114 0.000 1.291 73 T HN 0.387 nan 8.240 nan 0.000 0.523 74 E N 0.513 120.777 120.200 0.107 0.000 2.106 74 E HA -0.152 4.215 4.350 0.029 0.000 0.192 74 E C 1.697 178.354 176.600 0.095 0.000 0.984 74 E CA 1.526 57.979 56.400 0.089 0.000 0.806 74 E CB 0.009 29.741 29.700 0.054 0.000 0.750 74 E HN 0.753 nan 8.360 nan 0.000 0.458 75 K N -0.226 120.229 120.400 0.092 0.000 2.202 75 K HA 0.063 4.400 4.320 0.029 0.000 0.201 75 K C 0.431 177.079 176.600 0.081 0.000 1.051 75 K CA 0.205 56.535 56.287 0.071 0.000 0.977 75 K CB 0.093 32.621 32.500 0.046 0.000 0.792 75 K HN -0.171 nan 8.250 nan 0.000 0.469 76 D N 3.623 124.094 120.400 0.118 0.000 2.401 76 D HA -0.009 4.648 4.640 0.029 0.000 0.254 76 D C -0.543 175.815 176.300 0.096 0.000 1.192 76 D CA 0.390 54.426 54.000 0.060 0.000 0.885 76 D CB 1.059 41.939 40.800 0.134 0.000 1.147 76 D HN 0.423 nan 8.370 nan 0.000 0.478 77 E N 1.762 121.921 120.200 -0.069 0.000 2.175 77 E HA 0.451 4.818 4.350 0.029 0.000 0.278 77 E C -1.070 175.440 176.600 -0.149 0.000 0.969 77 E CA -0.724 55.701 56.400 0.042 0.000 0.796 77 E CB 0.959 30.682 29.700 0.038 0.000 1.104 77 E HN 0.296 nan 8.360 nan 0.000 0.395 78 Y N 1.351 121.816 120.300 0.274 0.000 2.524 78 Y HA 0.771 5.338 4.550 0.027 0.000 0.344 78 Y C 0.062 176.064 175.900 0.170 0.000 1.012 78 Y CA -0.784 57.417 58.100 0.169 0.000 1.068 78 Y CB 2.527 41.026 38.460 0.065 0.000 1.249 78 Y HN 0.845 nan 8.280 nan 0.000 0.468 79 A N 0.309 123.260 122.820 0.218 0.000 2.599 79 A HA 0.661 4.998 4.320 0.029 0.000 0.290 79 A C -1.967 175.659 177.584 0.069 0.000 1.101 79 A CA -0.739 51.386 52.037 0.148 0.000 0.674 79 A CB 1.061 20.121 19.000 0.099 0.000 1.277 79 A HN 0.822 nan 8.150 nan 0.000 0.419 80 c N 0.635 119.264 118.600 0.048 0.000 2.408 80 c HA 0.843 5.431 4.570 0.029 0.000 0.321 80 c C -0.051 174.025 174.090 -0.023 0.000 1.245 80 c CA -0.478 55.847 56.329 -0.006 0.000 1.523 80 c CB 0.551 43.062 42.510 0.001 0.000 2.178 80 c HN 0.910 nan 8.230 nan 0.000 0.488 81 R N 4.879 125.341 120.500 -0.064 0.000 2.343 81 R HA 0.763 5.120 4.340 0.029 0.000 0.320 81 R C -1.781 174.449 176.300 -0.117 0.000 0.956 81 R CA -0.300 55.758 56.100 -0.069 0.000 0.836 81 R CB 1.245 31.508 30.300 -0.061 0.000 1.151 81 R HN 0.639 nan 8.270 nan 0.000 0.450 82 V N 4.243 124.095 119.914 -0.103 0.000 2.540 82 V HA 0.403 4.540 4.120 0.029 0.000 0.302 82 V C -0.649 175.386 176.094 -0.097 0.000 1.035 82 V CA -0.966 61.251 62.300 -0.138 0.000 0.873 82 V CB 1.828 33.563 31.823 -0.146 0.000 0.992 82 V HN 0.753 nan 8.190 nan 0.000 0.428 83 N N 2.212 120.849 118.700 -0.104 0.000 2.238 83 N HA 0.525 5.282 4.740 0.029 0.000 0.302 83 N C -1.317 174.184 175.510 -0.014 0.000 1.072 83 N CA -0.443 52.575 53.050 -0.054 0.000 0.792 83 N CB 1.758 40.209 38.487 -0.060 0.000 1.425 83 N HN 0.912 nan 8.380 nan 0.000 0.478 84 H N 1.657 120.665 119.070 -0.104 0.000 3.016 84 H HA 0.204 4.768 4.556 0.015 0.000 0.362 84 H C 0.190 175.495 175.328 -0.039 0.000 1.233 84 H CA -0.540 55.453 56.048 -0.091 0.000 1.124 84 H CB 1.883 31.583 29.762 -0.104 0.000 1.850 84 H HN 0.274 nan 8.280 nan 0.000 0.549 85 V N 2.727 122.345 119.914 -0.493 0.000 2.453 85 V HA -0.246 3.891 4.120 0.029 0.000 0.252 85 V C 2.199 178.252 176.094 -0.068 0.000 1.068 85 V CA 3.181 65.327 62.300 -0.256 0.000 1.070 85 V CB -0.693 30.957 31.823 -0.288 0.000 0.664 85 V HN 0.931 nan 8.190 nan 0.000 0.461 86 T N -1.890 112.714 114.554 0.082 0.000 3.072 86 T HA 0.075 4.442 4.350 0.029 0.000 0.266 86 T C 0.598 175.364 174.700 0.110 0.000 1.127 86 T CA 0.468 62.670 62.100 0.171 0.000 1.107 86 T CB -0.482 68.575 68.868 0.314 0.000 0.910 86 T HN 0.401 nan 8.240 nan 0.000 0.513 87 L N 2.344 123.621 121.223 0.090 0.000 2.296 87 L HA 0.414 4.771 4.340 0.029 0.000 0.286 87 L C 1.635 178.518 176.870 0.021 0.000 1.023 87 L CA -0.672 54.199 54.840 0.051 0.000 0.812 87 L CB 1.757 43.843 42.059 0.046 0.000 1.223 87 L HN 0.160 nan 8.230 nan 0.000 0.421 88 S N 1.636 117.346 115.700 0.016 0.000 2.402 88 S HA -0.013 4.475 4.470 0.029 0.000 0.229 88 S C 0.684 175.283 174.600 -0.001 0.000 1.021 88 S CA 0.469 58.672 58.200 0.005 0.000 0.974 88 S CB 0.072 63.276 63.200 0.007 0.000 0.800 88 S HN 0.660 nan 8.310 nan 0.000 0.484 89 Q N 1.037 120.837 119.800 0.000 0.000 2.423 89 Q HA 0.553 4.910 4.340 0.029 0.000 0.278 89 Q C -3.163 172.832 176.000 -0.008 0.000 1.097 89 Q CA -2.450 53.349 55.803 -0.006 0.000 0.809 89 Q CB 1.279 30.015 28.738 -0.004 0.000 1.391 89 Q HN 0.102 nan 8.270 nan 0.000 0.428 90 P HA 0.043 nan 4.420 nan 0.000 0.265 90 P C -0.591 176.698 177.300 -0.018 0.000 1.193 90 P CA 0.172 63.257 63.100 -0.025 0.000 0.765 90 P CB 0.574 32.254 31.700 -0.034 0.000 0.823 91 K N 3.535 123.923 120.400 -0.021 0.000 2.211 91 K HA 0.415 4.753 4.320 0.029 0.000 0.275 91 K C -0.584 176.008 176.600 -0.013 0.000 1.024 91 K CA -0.509 55.771 56.287 -0.011 0.000 0.887 91 K CB 0.385 32.881 32.500 -0.007 0.000 1.084 91 K HN 0.427 nan 8.250 nan 0.000 0.463 92 I N 4.617 125.186 120.570 -0.000 0.000 2.354 92 I HA 0.231 4.418 4.170 0.029 0.000 0.292 92 I C -0.721 175.412 176.117 0.027 0.000 0.989 92 I CA -1.104 60.201 61.300 0.007 0.000 1.188 92 I CB 1.894 39.899 38.000 0.008 0.000 1.342 92 I HN 0.253 nan 8.210 nan 0.000 0.457 93 V N 6.768 126.708 119.914 0.043 0.000 2.409 93 V HA 0.319 4.457 4.120 0.029 0.000 0.291 93 V C 0.035 176.193 176.094 0.106 0.000 1.020 93 V CA -0.967 61.377 62.300 0.072 0.000 0.848 93 V CB 1.642 33.515 31.823 0.083 0.000 0.990 93 V HN 0.636 nan 8.190 nan 0.000 0.430 94 K N 3.042 123.510 120.400 0.112 0.000 2.218 94 K HA 0.203 4.540 4.320 0.029 0.000 0.276 94 K C -0.558 176.180 176.600 0.231 0.000 1.022 94 K CA -0.498 55.881 56.287 0.154 0.000 0.946 94 K CB 1.210 33.775 32.500 0.108 0.000 1.000 94 K HN 0.680 nan 8.250 nan 0.000 0.468 95 W N 4.293 125.653 121.300 0.101 0.000 2.368 95 W HA 0.008 4.683 4.660 0.026 0.000 0.316 95 W C -0.460 176.132 176.519 0.122 0.000 1.375 95 W CA 0.030 57.445 57.345 0.117 0.000 1.261 95 W CB 0.243 29.786 29.460 0.139 0.000 1.298 95 W HN 0.422 nan 8.180 nan 0.000 0.539 96 D N 6.116 126.347 120.400 -0.281 0.000 2.425 96 D HA 0.182 4.840 4.640 0.029 0.000 0.240 96 D C 1.176 177.103 176.300 -0.622 0.000 1.080 96 D CA -0.460 53.291 54.000 -0.415 0.000 0.836 96 D CB 1.223 41.938 40.800 -0.142 0.000 1.125 96 D HN 0.520 nan 8.370 nan 0.000 0.525 97 R N 2.486 122.471 120.500 -0.859 0.000 2.285 97 R HA -0.023 4.334 4.340 0.029 0.000 0.213 97 R C -0.208 175.996 176.300 -0.160 0.000 1.068 97 R CA 0.426 56.181 56.100 -0.575 0.000 1.004 97 R CB -0.032 29.942 30.300 -0.542 0.000 0.873 97 R HN 0.343 nan 8.270 nan 0.000 0.467 98 D N 0.421 120.733 120.400 -0.147 0.000 2.358 98 D HA 0.255 4.912 4.640 0.029 0.000 0.224 98 D C 0.479 176.767 176.300 -0.020 0.000 1.123 98 D CA 0.296 54.263 54.000 -0.055 0.000 0.833 98 D CB 0.317 41.083 40.800 -0.056 0.000 0.946 98 D HN 0.197 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.601 119.600 0.001 0.000 2.572 99 M HA 0.000 4.497 4.480 0.029 0.000 0.227 99 M CA 0.000 55.323 55.300 0.038 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411