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 1agd_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 0.000 176.154 176.117 0.061 0.000 1.063 1 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 1 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 2 Q N 2.835 122.691 119.800 0.093 0.000 2.331 2 Q HA 0.692 5.032 4.340 0.000 0.000 0.272 2 Q C -1.432 174.680 176.000 0.187 0.000 1.062 2 Q CA -0.964 54.948 55.803 0.182 0.000 0.806 2 Q CB 3.204 32.036 28.738 0.157 0.000 1.312 2 Q HN 0.605 nan 8.270 nan 0.000 0.431 3 R N 0.820 121.482 120.500 0.271 0.000 2.532 3 R HA 0.416 4.756 4.340 0.000 0.000 0.297 3 R C -0.774 175.657 176.300 0.219 0.000 0.984 3 R CA -0.588 55.637 56.100 0.210 0.000 0.884 3 R CB 2.373 32.785 30.300 0.185 0.000 1.182 3 R HN 0.435 nan 8.270 nan 0.000 0.442 4 T N 4.150 118.795 114.554 0.152 0.000 2.907 4 T HA 0.264 4.614 4.350 0.000 0.000 0.298 4 T C -2.104 172.626 174.700 0.050 0.000 1.017 4 T CA -1.570 60.588 62.100 0.096 0.000 1.118 4 T CB 0.710 69.636 68.868 0.097 0.000 0.948 4 T HN 0.326 nan 8.240 nan 0.000 0.531 5 P HA 0.209 nan 4.420 nan 0.000 0.271 5 P C -0.868 176.451 177.300 0.032 0.000 1.216 5 P CA -0.269 62.836 63.100 0.009 0.000 0.776 5 P CB 0.619 32.171 31.700 -0.247 0.000 0.881 6 K N 2.924 123.369 120.400 0.076 0.000 2.143 6 K HA 0.551 4.871 4.320 0.000 0.000 0.272 6 K C -0.013 176.625 176.600 0.064 0.000 1.001 6 K CA -0.619 55.710 56.287 0.069 0.000 0.915 6 K CB 0.884 33.434 32.500 0.084 0.000 1.047 6 K HN 0.451 nan 8.250 nan 0.000 0.458 7 I N 2.359 122.974 120.570 0.076 0.000 2.466 7 I HA 0.209 4.379 4.170 0.000 0.000 0.289 7 I C -0.616 175.599 176.117 0.164 0.000 1.026 7 I CA -0.713 60.645 61.300 0.097 0.000 1.078 7 I CB 1.956 39.988 38.000 0.054 0.000 1.249 7 I HN 0.389 nan 8.210 nan 0.000 0.429 8 Q N 5.225 125.184 119.800 0.265 0.000 2.321 8 Q HA 0.617 4.958 4.340 0.000 0.000 0.270 8 Q C -1.384 174.901 176.000 0.475 0.000 1.032 8 Q CA -0.828 55.181 55.803 0.343 0.000 0.784 8 Q CB 3.554 32.481 28.738 0.314 0.000 1.264 8 Q HN 0.410 nan 8.270 nan 0.000 0.448 9 V N 4.034 124.207 119.914 0.432 0.000 2.409 9 V HA 0.594 4.714 4.120 0.000 0.000 0.291 9 V C -1.019 175.402 176.094 0.545 0.000 1.020 9 V CA -0.637 61.864 62.300 0.335 0.000 0.848 9 V CB 0.169 32.142 31.823 0.250 0.000 0.990 9 V HN 0.741 nan 8.190 nan 0.000 0.430 10 Y N 1.713 122.103 120.300 0.149 0.000 2.788 10 Y HA 0.795 5.346 4.550 0.000 0.000 0.335 10 Y C -0.321 175.573 175.900 -0.009 0.000 1.287 10 Y CA -1.412 56.834 58.100 0.243 0.000 1.068 10 Y CB 0.923 39.502 38.460 0.200 0.000 1.340 10 Y HN 0.519 nan 8.280 nan 0.000 0.449 11 S N 0.373 116.208 115.700 0.224 0.000 2.593 11 S HA 0.474 4.945 4.470 0.000 0.000 0.297 11 S C 0.712 175.383 174.600 0.118 0.000 1.112 11 S CA -0.583 57.648 58.200 0.052 0.000 1.043 11 S CB 2.327 65.689 63.200 0.270 0.000 1.054 11 S HN 1.007 nan 8.310 nan 0.000 0.516 12 R N 0.665 121.161 120.500 -0.007 0.000 2.083 12 R HA -0.077 4.263 4.340 0.000 0.000 0.237 12 R C 0.106 176.271 176.300 -0.226 0.000 1.137 12 R CA 1.362 57.353 56.100 -0.181 0.000 0.951 12 R CB -0.182 29.886 30.300 -0.387 0.000 0.851 12 R HN 0.789 nan 8.270 nan 0.000 0.434 13 H N -0.731 118.444 119.070 0.175 0.000 2.670 13 H HA 0.355 4.911 4.556 0.000 0.000 0.361 13 H C -2.348 173.085 175.328 0.174 0.000 1.169 13 H CA -2.888 53.247 56.048 0.145 0.000 1.198 13 H CB 1.053 30.886 29.762 0.118 0.000 1.700 13 H HN 0.016 nan 8.280 nan 0.000 0.542 14 P HA -0.001 nan 4.420 nan 0.000 0.265 14 P C -0.557 176.882 177.300 0.233 0.000 1.187 14 P CA 0.130 63.361 63.100 0.220 0.000 0.766 14 P CB 0.372 32.161 31.700 0.149 0.000 0.820 15 A N 3.189 126.173 122.820 0.272 0.000 2.454 15 A HA 0.200 4.520 4.320 0.000 0.000 0.260 15 A C 0.176 177.853 177.584 0.156 0.000 1.106 15 A CA 0.146 52.355 52.037 0.286 0.000 0.780 15 A CB -0.203 19.091 19.000 0.490 0.000 1.044 15 A HN 0.541 nan 8.150 nan 0.000 0.498 16 E N 2.416 122.676 120.200 0.100 0.000 2.255 16 E HA 0.144 4.494 4.350 0.000 0.000 0.256 16 E C -1.007 175.604 176.600 0.020 0.000 0.887 16 E CA -0.870 55.560 56.400 0.050 0.000 0.782 16 E CB 0.906 30.623 29.700 0.029 0.000 1.214 16 E HN 0.769 nan 8.360 nan 0.000 0.417 17 N N 1.237 119.956 118.700 0.031 0.000 2.292 17 N HA -0.026 4.714 4.740 0.000 0.000 0.258 17 N C 1.084 176.588 175.510 -0.010 0.000 1.261 17 N CA 1.609 54.671 53.050 0.019 0.000 0.845 17 N CB 0.777 39.284 38.487 0.032 0.000 1.064 17 N HN 0.916 nan 8.380 nan 0.000 0.471 18 G N 0.836 109.617 108.800 -0.032 0.000 2.253 18 G HA2 -0.272 3.688 3.960 0.000 0.000 0.251 18 G HA3 -0.272 3.688 3.960 0.000 0.000 0.251 18 G C -0.061 174.803 174.900 -0.061 0.000 0.998 18 G CA 0.157 45.233 45.100 -0.039 0.000 0.621 18 G HN 0.492 nan 8.290 nan 0.000 0.524 19 K N 1.307 121.662 120.400 -0.074 0.000 2.183 19 K HA 0.575 4.895 4.320 0.000 0.000 0.274 19 K C 0.361 176.881 176.600 -0.135 0.000 1.009 19 K CA -0.281 55.960 56.287 -0.077 0.000 0.888 19 K CB 1.610 34.083 32.500 -0.045 0.000 1.078 19 K HN 0.172 nan 8.250 nan 0.000 0.459 20 S N 2.521 118.150 115.700 -0.119 0.000 2.568 20 S HA 0.096 4.567 4.470 0.000 0.000 0.282 20 S C 0.105 174.636 174.600 -0.115 0.000 1.338 20 S CA 0.077 58.182 58.200 -0.159 0.000 1.045 20 S CB 0.133 63.264 63.200 -0.114 0.000 0.873 20 S HN 0.653 nan 8.310 nan 0.000 0.516 21 N N 1.143 119.738 118.700 -0.175 0.000 3.449 21 N HA 0.485 5.225 4.740 0.000 0.000 0.312 21 N C -2.123 173.389 175.510 0.003 0.000 1.582 21 N CA -0.554 52.533 53.050 0.062 0.000 0.850 21 N CB 0.633 39.127 38.487 0.012 0.000 1.822 21 N HN 0.491 nan 8.380 nan 0.000 0.577 22 F N 0.891 120.978 119.950 0.228 0.000 2.529 22 F HA 0.495 5.022 4.527 0.000 0.000 0.320 22 F C -0.170 175.526 175.800 -0.174 0.000 1.118 22 F CA -0.736 57.315 58.000 0.085 0.000 0.915 22 F CB 1.616 40.604 39.000 -0.020 0.000 1.161 22 F HN 0.226 nan 8.300 nan 0.000 0.445 23 L N 4.887 125.833 121.223 -0.462 0.000 2.292 23 L HA 0.526 4.867 4.340 0.000 0.000 0.284 23 L C -0.879 175.697 176.870 -0.491 0.000 1.065 23 L CA -0.113 54.111 54.840 -1.027 0.000 0.806 23 L CB 0.386 41.456 42.059 -1.649 0.000 1.175 23 L HN 0.461 nan 8.230 nan 0.000 0.431 24 N N 3.518 121.870 118.700 -0.580 0.000 2.314 24 N HA 0.444 5.184 4.740 0.000 0.000 0.304 24 N C -1.549 173.719 175.510 -0.404 0.000 1.073 24 N CA -0.318 52.435 53.050 -0.494 0.000 0.822 24 N CB 1.914 39.815 38.487 -0.977 0.000 1.280 24 N HN 0.638 nan 8.380 nan 0.000 0.489 25 c N 3.450 122.010 118.600 -0.067 0.000 2.383 25 c HA 0.445 5.015 4.570 0.000 0.000 0.330 25 c C -1.202 173.073 174.090 0.308 0.000 1.168 25 c CA -0.737 55.647 56.329 0.091 0.000 1.374 25 c CB -1.154 41.384 42.510 0.046 0.000 2.014 25 c HN 0.688 nan 8.230 nan 0.000 0.439 26 Y N 6.688 127.144 120.300 0.261 0.000 2.342 26 Y HA 0.600 5.151 4.550 0.000 0.000 0.338 26 Y C -0.125 175.940 175.900 0.277 0.000 0.965 26 Y CA -0.603 57.688 58.100 0.320 0.000 1.159 26 Y CB 1.285 39.980 38.460 0.392 0.000 1.157 26 Y HN 0.665 nan 8.280 nan 0.000 0.486 27 V N 3.607 123.500 119.914 -0.034 0.000 2.435 27 V HA 0.937 5.057 4.120 0.000 0.000 0.290 27 V C -0.445 175.623 176.094 -0.043 0.000 1.030 27 V CA -0.251 62.027 62.300 -0.036 0.000 0.881 27 V CB 0.806 32.590 31.823 -0.064 0.000 0.983 27 V HN 0.846 nan 8.190 nan 0.000 0.445 28 S N 1.603 117.336 115.700 0.056 0.000 2.656 28 S HA 0.835 5.305 4.470 0.000 0.000 0.273 28 S C 0.590 175.307 174.600 0.196 0.000 1.168 28 S CA -0.008 58.240 58.200 0.080 0.000 0.817 28 S CB 1.165 64.240 63.200 -0.208 0.000 1.146 28 S HN 2.611 nan 8.310 nan 0.000 0.475 29 G N 0.288 109.143 108.800 0.091 0.000 2.153 29 G HA2 -0.186 3.774 3.960 0.000 0.000 0.252 29 G HA3 -0.186 3.774 3.960 0.000 0.000 0.252 29 G C -0.230 174.744 174.900 0.123 0.000 0.994 29 G CA 0.687 45.839 45.100 0.087 0.000 0.698 29 G HN 1.661 nan 8.290 nan 0.000 0.521 30 F N -1.093 118.901 119.950 0.073 0.000 2.497 30 F HA 0.926 5.453 4.527 0.000 0.000 0.331 30 F C 0.068 176.022 175.800 0.257 0.000 1.060 30 F CA -2.000 56.014 58.000 0.024 0.000 0.989 30 F CB 1.477 40.289 39.000 -0.313 0.000 1.245 30 F HN 0.188 nan 8.300 nan 0.000 0.486 31 H N 0.952 120.255 119.070 0.389 0.000 3.151 31 H HA 0.285 4.841 4.556 0.000 0.000 0.333 31 H C -3.042 172.567 175.328 0.468 0.000 1.093 31 H CA -1.343 54.961 56.048 0.427 0.000 1.342 31 H CB 2.928 32.817 29.762 0.211 0.000 1.983 31 H HN 0.501 nan 8.280 nan 0.000 0.503 32 P HA 0.015 nan 4.420 nan 0.000 0.282 32 P C 0.733 178.132 177.300 0.165 0.000 1.286 32 P CA -0.053 63.155 63.100 0.181 0.000 0.777 32 P CB 0.797 32.568 31.700 0.120 0.000 1.184 33 S N -2.409 113.098 115.700 -0.320 0.000 2.481 33 S HA -0.044 4.427 4.470 0.000 0.000 0.231 33 S C 0.487 175.083 174.600 -0.007 0.000 0.996 33 S CA 0.226 58.135 58.200 -0.485 0.000 0.942 33 S CB -0.860 61.551 63.200 -1.315 0.000 0.768 33 S HN 0.365 nan 8.310 nan 0.000 0.520 34 D N 1.726 122.124 120.400 -0.002 0.000 2.417 34 D HA 0.394 5.034 4.640 0.000 0.000 0.250 34 D C -0.405 175.921 176.300 0.044 0.000 1.166 34 D CA 0.465 54.458 54.000 -0.012 0.000 0.881 34 D CB 0.973 41.738 40.800 -0.058 0.000 1.164 34 D HN 0.390 nan 8.370 nan 0.000 0.467 35 I N 0.707 121.257 120.570 -0.032 0.000 2.842 35 I HA 0.104 4.274 4.170 0.000 0.000 0.297 35 I C -1.583 174.450 176.117 -0.139 0.000 1.380 35 I CA -0.633 60.598 61.300 -0.115 0.000 1.018 35 I CB 2.328 40.093 38.000 -0.392 0.000 1.311 35 I HN 0.047 nan 8.210 nan 0.000 0.439 36 E N 6.047 126.146 120.200 -0.169 0.000 2.210 36 E HA 0.579 4.930 4.350 0.000 0.000 0.266 36 E C -1.440 174.986 176.600 -0.290 0.000 0.883 36 E CA -0.596 55.695 56.400 -0.182 0.000 0.761 36 E CB 2.776 32.404 29.700 -0.120 0.000 1.156 36 E HN 0.318 nan 8.360 nan 0.000 0.412 37 V N 2.879 122.523 119.914 -0.450 0.000 2.638 37 V HA 0.376 4.496 4.120 0.000 0.000 0.306 37 V C -0.683 175.150 176.094 -0.435 0.000 1.052 37 V CA -0.864 61.084 62.300 -0.586 0.000 0.885 37 V CB 2.333 33.454 31.823 -1.169 0.000 0.999 37 V HN 0.536 nan 8.190 nan 0.000 0.424 38 D N 3.587 123.830 120.400 -0.261 0.000 2.619 38 D HA 0.570 5.210 4.640 0.000 0.000 0.241 38 D C -0.834 175.403 176.300 -0.106 0.000 1.087 38 D CA -0.315 53.599 54.000 -0.144 0.000 0.851 38 D CB 2.902 43.649 40.800 -0.089 0.000 1.474 38 D HN 0.295 nan 8.370 nan 0.000 0.478 39 L N 2.025 123.212 121.223 -0.060 0.000 2.282 39 L HA 0.460 4.800 4.340 0.000 0.000 0.288 39 L C -0.290 176.582 176.870 0.004 0.000 1.033 39 L CA -0.662 54.158 54.840 -0.034 0.000 0.807 39 L CB 1.048 43.080 42.059 -0.044 0.000 1.209 39 L HN 0.133 nan 8.230 nan 0.000 0.423 40 L N 4.115 125.355 121.223 0.029 0.000 2.329 40 L HA 0.520 4.860 4.340 0.000 0.000 0.279 40 L C -0.195 176.697 176.870 0.036 0.000 1.014 40 L CA -0.618 54.238 54.840 0.026 0.000 0.814 40 L CB 1.924 43.987 42.059 0.006 0.000 1.257 40 L HN 0.520 nan 8.230 nan 0.000 0.424 41 K N 3.849 124.230 120.400 -0.032 0.000 2.507 41 K HA 0.258 4.578 4.320 0.000 0.000 0.253 41 K C -0.504 175.987 176.600 -0.182 0.000 0.969 41 K CA -0.445 55.709 56.287 -0.221 0.000 0.908 41 K CB 0.521 32.969 32.500 -0.087 0.000 1.127 41 K HN 0.645 nan 8.250 nan 0.000 0.437 42 N N 3.387 121.961 118.700 -0.210 0.000 2.738 42 N HA -0.208 4.533 4.740 0.000 0.000 0.249 42 N C 0.575 176.047 175.510 -0.063 0.000 1.047 42 N CA 1.429 54.408 53.050 -0.117 0.000 0.707 42 N CB -1.265 37.159 38.487 -0.105 0.000 0.937 42 N HN 1.117 nan 8.380 nan 0.000 0.545 43 G N -1.513 107.257 108.800 -0.049 0.000 2.304 43 G HA2 -0.363 3.598 3.960 0.000 0.000 0.252 43 G HA3 -0.363 3.598 3.960 0.000 0.000 0.252 43 G C 0.038 174.924 174.900 -0.023 0.000 1.014 43 G CA 0.890 45.974 45.100 -0.027 0.000 0.619 43 G HN 0.506 nan 8.290 nan 0.000 0.525 44 E N 0.307 120.491 120.200 -0.027 0.000 2.242 44 E HA 0.614 4.964 4.350 0.000 0.000 0.275 44 E C 0.628 177.223 176.600 -0.010 0.000 1.002 44 E CA -0.886 55.504 56.400 -0.017 0.000 0.841 44 E CB 0.677 30.368 29.700 -0.015 0.000 1.109 44 E HN 0.428 nan 8.360 nan 0.000 0.394 45 R N 3.229 123.725 120.500 -0.008 0.000 2.537 45 R HA 0.169 4.509 4.340 0.000 0.000 0.280 45 R C -0.306 175.997 176.300 0.006 0.000 1.058 45 R CA -0.187 55.910 56.100 -0.005 0.000 1.057 45 R CB 0.262 30.555 30.300 -0.011 0.000 0.973 45 R HN 0.545 nan 8.270 nan 0.000 0.438 46 I N 4.509 125.087 120.570 0.013 0.000 2.395 46 I HA 0.008 4.178 4.170 0.000 0.000 0.289 46 I C 1.068 177.193 176.117 0.012 0.000 1.023 46 I CA 0.069 61.382 61.300 0.022 0.000 1.350 46 I CB 1.652 39.672 38.000 0.033 0.000 1.409 46 I HN 0.774 nan 8.210 nan 0.000 0.507 47 E N 3.618 123.825 120.200 0.011 0.000 2.140 47 E HA -0.064 4.286 4.350 0.000 0.000 0.191 47 E C 0.377 176.978 176.600 0.003 0.000 0.973 47 E CA 0.678 57.083 56.400 0.008 0.000 0.829 47 E CB 0.184 29.888 29.700 0.007 0.000 0.781 47 E HN 0.313 nan 8.360 nan 0.000 0.466 48 K N 1.596 121.994 120.400 -0.002 0.000 2.480 48 K HA 0.128 4.448 4.320 0.000 0.000 0.241 48 K C -1.322 175.255 176.600 -0.037 0.000 1.261 48 K CA 0.023 56.301 56.287 -0.016 0.000 1.193 48 K CB 0.305 32.799 32.500 -0.011 0.000 1.598 48 K HN -0.139 nan 8.250 nan 0.000 0.278 49 V N 1.843 121.736 119.914 -0.035 0.000 2.444 49 V HA 0.303 4.423 4.120 0.000 0.000 0.294 49 V C 0.135 176.164 176.094 -0.109 0.000 1.022 49 V CA -0.885 61.382 62.300 -0.055 0.000 0.850 49 V CB 1.638 33.484 31.823 0.038 0.000 0.992 49 V HN 0.479 nan 8.190 nan 0.000 0.426 50 E N 2.876 122.850 120.200 -0.377 0.000 2.285 50 E HA 0.782 5.132 4.350 0.000 0.000 0.254 50 E C -1.212 175.039 176.600 -0.583 0.000 1.011 50 E CA -0.791 55.283 56.400 -0.545 0.000 0.873 50 E CB 2.295 31.526 29.700 -0.782 0.000 1.229 50 E HN 0.987 nan 8.360 nan 0.000 0.422 51 H N -2.872 115.937 119.070 -0.435 0.000 3.014 51 H HA 0.345 4.901 4.556 0.000 0.000 0.337 51 H C -1.052 174.254 175.328 -0.036 0.000 1.320 51 H CA -1.032 54.821 56.048 -0.325 0.000 1.128 51 H CB 0.514 29.673 29.762 -1.005 0.000 1.862 51 H HN 0.414 nan 8.280 nan 0.000 0.536 52 S N 0.264 116.056 115.700 0.154 0.000 2.614 52 S HA 0.181 4.652 4.470 0.000 0.000 0.265 52 S C -0.385 174.286 174.600 0.118 0.000 1.303 52 S CA -0.775 57.503 58.200 0.130 0.000 1.000 52 S CB 0.510 63.819 63.200 0.181 0.000 0.935 52 S HN 0.629 nan 8.310 nan 0.000 0.551 53 D N 1.020 121.460 120.400 0.067 0.000 2.351 53 D HA 0.193 4.833 4.640 0.000 0.000 0.251 53 D C 0.109 176.436 176.300 0.045 0.000 1.137 53 D CA -0.366 53.667 54.000 0.055 0.000 0.879 53 D CB 0.523 41.337 40.800 0.023 0.000 1.181 53 D HN 0.492 nan 8.370 nan 0.000 0.448 54 L N 2.229 123.485 121.223 0.056 0.000 2.601 54 L HA 0.034 4.374 4.340 0.000 0.000 0.277 54 L C 0.254 177.128 176.870 0.006 0.000 1.219 54 L CA 1.138 56.001 54.840 0.038 0.000 0.915 54 L CB 0.059 42.144 42.059 0.043 0.000 1.160 54 L HN 0.312 nan 8.230 nan 0.000 0.494 55 S N 3.559 119.173 115.700 -0.143 0.000 2.776 55 S HA 0.888 5.359 4.470 0.000 0.000 0.292 55 S C -1.216 173.158 174.600 -0.378 0.000 1.187 55 S CA -0.310 57.697 58.200 -0.322 0.000 0.834 55 S CB 0.878 63.797 63.200 -0.468 0.000 1.199 55 S HN 0.578 nan 8.310 nan 0.000 0.514 56 F N -0.780 118.950 119.950 -0.367 0.000 2.711 56 F HA 0.808 5.335 4.527 0.000 0.000 0.313 56 F C -0.340 175.502 175.800 0.070 0.000 1.141 56 F CA -0.977 56.866 58.000 -0.261 0.000 0.941 56 F CB 0.781 39.506 39.000 -0.457 0.000 1.349 56 F HN 0.377 nan 8.300 nan 0.000 0.464 57 S N 0.333 116.248 115.700 0.358 0.000 2.681 57 S HA 0.240 4.710 4.470 0.000 0.000 0.270 57 S C 1.018 175.633 174.600 0.024 0.000 1.209 57 S CA -0.642 57.668 58.200 0.183 0.000 0.988 57 S CB 1.376 64.655 63.200 0.132 0.000 1.006 57 S HN 0.833 nan 8.310 nan 0.000 0.558 58 K N 0.958 121.295 120.400 -0.104 0.000 2.218 58 K HA -0.192 4.128 4.320 0.000 0.000 0.205 58 K C 0.802 177.151 176.600 -0.419 0.000 1.046 58 K CA 1.808 57.932 56.287 -0.272 0.000 0.933 58 K CB -0.209 32.182 32.500 -0.181 0.000 0.728 58 K HN 0.685 nan 8.250 nan 0.000 0.454 59 D N -1.896 118.373 120.400 -0.219 0.000 2.319 59 D HA -0.109 4.531 4.640 0.000 0.000 0.230 59 D C -0.213 176.082 176.300 -0.007 0.000 1.094 59 D CA 0.033 53.953 54.000 -0.134 0.000 0.856 59 D CB -0.543 40.247 40.800 -0.016 0.000 0.915 59 D HN 0.484 nan 8.370 nan 0.000 0.517 60 W N 0.120 121.386 121.300 -0.058 0.000 1.828 60 W HA -0.284 4.376 4.660 0.000 0.000 0.253 60 W C 0.277 176.555 176.519 -0.401 0.000 1.019 60 W CA 0.490 57.654 57.345 -0.302 0.000 0.447 60 W CB -2.446 26.801 29.460 -0.355 0.000 2.033 60 W HN 0.183 nan 8.180 nan 0.000 1.268 61 S N 0.732 116.422 115.700 -0.018 0.000 2.565 61 S HA 0.608 5.078 4.470 0.000 0.000 0.276 61 S C -0.152 174.288 174.600 -0.267 0.000 1.326 61 S CA -0.734 57.407 58.200 -0.099 0.000 1.045 61 S CB 0.854 64.060 63.200 0.010 0.000 0.918 61 S HN 0.060 nan 8.310 nan 0.000 0.505 62 F N 1.587 121.301 119.950 -0.393 0.000 2.378 62 F HA 0.525 5.052 4.527 0.000 0.000 0.319 62 F C 0.297 175.759 175.800 -0.564 0.000 1.155 62 F CA -0.466 57.190 58.000 -0.572 0.000 1.157 62 F CB 0.550 39.001 39.000 -0.915 0.000 1.252 62 F HN 0.761 nan 8.300 nan 0.000 0.550 63 Y N -0.629 119.660 120.300 -0.018 0.000 2.513 63 Y HA 0.804 5.355 4.550 0.000 0.000 0.340 63 Y C -2.078 173.953 175.900 0.219 0.000 1.055 63 Y CA -1.918 56.209 58.100 0.045 0.000 1.020 63 Y CB 1.016 39.472 38.460 -0.007 0.000 1.301 63 Y HN 0.471 nan 8.280 nan 0.000 0.453 64 L N 4.071 125.543 121.223 0.415 0.000 2.455 64 L HA 0.534 4.874 4.340 0.000 0.000 0.264 64 L C -1.653 175.506 176.870 0.481 0.000 0.968 64 L CA -1.051 54.027 54.840 0.396 0.000 0.827 64 L CB 2.540 44.832 42.059 0.387 0.000 1.317 64 L HN 0.756 nan 8.230 nan 0.000 0.407 65 L N 2.689 124.187 121.223 0.459 0.000 2.305 65 L HA 0.553 4.894 4.340 0.000 0.000 0.284 65 L C -1.446 175.657 176.870 0.388 0.000 1.013 65 L CA 0.048 55.191 54.840 0.504 0.000 0.819 65 L CB 0.934 43.228 42.059 0.392 0.000 1.227 65 L HN 0.272 nan 8.230 nan 0.000 0.417 66 Y N 5.501 125.988 120.300 0.311 0.000 2.360 66 Y HA 0.634 5.184 4.550 0.000 0.000 0.337 66 Y C -0.589 175.449 175.900 0.230 0.000 1.039 66 Y CA -0.234 58.002 58.100 0.227 0.000 1.109 66 Y CB 1.452 39.960 38.460 0.080 0.000 1.201 66 Y HN 0.601 nan 8.280 nan 0.000 0.458 67 Y N -0.903 119.471 120.300 0.124 0.000 2.625 67 Y HA 0.837 5.387 4.550 0.000 0.000 0.338 67 Y C -0.865 175.084 175.900 0.081 0.000 1.123 67 Y CA -1.587 56.544 58.100 0.051 0.000 1.046 67 Y CB 1.800 40.284 38.460 0.040 0.000 1.299 67 Y HN 0.501 nan 8.280 nan 0.000 0.464 68 T N 0.536 115.180 114.554 0.150 0.000 2.957 68 T HA 0.249 4.600 4.350 0.000 0.000 0.336 68 T C -1.587 173.093 174.700 -0.034 0.000 1.462 68 T CA -0.660 61.465 62.100 0.042 0.000 1.073 68 T CB 1.596 70.429 68.868 -0.058 0.000 1.319 68 T HN 0.862 nan 8.240 nan 0.000 0.485 69 E N 1.818 121.910 120.200 -0.179 0.000 2.398 69 E HA 0.537 4.887 4.350 0.000 0.000 0.263 69 E C -0.802 175.743 176.600 -0.091 0.000 1.046 69 E CA -0.107 56.014 56.400 -0.466 0.000 0.908 69 E CB 0.435 29.869 29.700 -0.443 0.000 0.963 69 E HN 0.438 nan 8.360 nan 0.000 0.431 70 F N -0.739 118.973 119.950 -0.396 0.000 2.744 70 F HA 0.374 4.901 4.527 0.000 0.000 0.311 70 F C -1.662 173.993 175.800 -0.242 0.000 1.144 70 F CA -1.050 56.772 58.000 -0.296 0.000 0.938 70 F CB 1.100 39.829 39.000 -0.451 0.000 1.292 70 F HN 0.132 nan 8.300 nan 0.000 0.444 71 T N 3.958 118.221 114.554 -0.485 0.000 2.864 71 T HA 0.547 4.897 4.350 0.000 0.000 0.310 71 T C -2.810 171.617 174.700 -0.454 0.000 1.040 71 T CA -1.137 60.670 62.100 -0.489 0.000 0.977 71 T CB 1.374 70.126 68.868 -0.194 0.000 0.976 71 T HN 0.398 nan 8.240 nan 0.000 0.459 72 P HA 0.365 nan 4.420 nan 0.000 0.270 72 P C -0.111 177.224 177.300 0.058 0.000 1.223 72 P CA -0.211 62.812 63.100 -0.129 0.000 0.785 72 P CB 0.560 32.267 31.700 0.013 0.000 0.923 73 T N -3.635 111.035 114.554 0.193 0.000 2.792 73 T HA 0.261 4.611 4.350 0.000 0.000 0.303 73 T C 0.637 175.421 174.700 0.140 0.000 1.310 73 T CA -0.686 61.489 62.100 0.125 0.000 1.007 73 T CB 1.427 70.358 68.868 0.104 0.000 1.335 73 T HN 0.370 nan 8.240 nan 0.000 0.504 74 E N 0.261 120.512 120.200 0.085 0.000 2.152 74 E HA -0.095 4.256 4.350 0.000 0.000 0.192 74 E C 1.760 178.401 176.600 0.068 0.000 0.983 74 E CA 1.238 57.678 56.400 0.067 0.000 0.818 74 E CB 0.032 29.755 29.700 0.038 0.000 0.758 74 E HN 0.697 nan 8.360 nan 0.000 0.467 75 K N 0.015 120.454 120.400 0.065 0.000 2.098 75 K HA 0.016 4.336 4.320 0.000 0.000 0.203 75 K C 0.390 177.021 176.600 0.051 0.000 1.051 75 K CA 0.521 56.837 56.287 0.047 0.000 0.957 75 K CB -0.004 32.514 32.500 0.030 0.000 0.738 75 K HN -0.149 nan 8.250 nan 0.000 0.447 76 D N 2.754 123.202 120.400 0.079 0.000 2.450 76 D HA 0.036 4.676 4.640 0.000 0.000 0.247 76 D C -0.403 175.917 176.300 0.033 0.000 1.162 76 D CA 0.585 54.595 54.000 0.017 0.000 0.879 76 D CB 0.734 41.570 40.800 0.059 0.000 1.163 76 D HN 0.224 nan 8.370 nan 0.000 0.472 77 E N 2.052 122.179 120.200 -0.122 0.000 2.166 77 E HA 0.272 4.623 4.350 0.000 0.000 0.275 77 E C -0.621 175.861 176.600 -0.198 0.000 0.941 77 E CA -0.565 55.826 56.400 -0.016 0.000 0.784 77 E CB 1.335 31.034 29.700 -0.001 0.000 1.115 77 E HN 0.349 nan 8.360 nan 0.000 0.399 78 Y N 0.245 120.716 120.300 0.285 0.000 2.509 78 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 78 Y C 0.287 176.290 175.900 0.172 0.000 1.038 78 Y CA -0.673 57.547 58.100 0.200 0.000 1.089 78 Y CB 2.194 40.744 38.460 0.149 0.000 1.241 78 Y HN 0.595 nan 8.280 nan 0.000 0.468 79 A N 0.451 123.409 122.820 0.230 0.000 2.599 79 A HA 0.691 5.011 4.320 0.000 0.000 0.290 79 A C -1.917 175.710 177.584 0.071 0.000 1.101 79 A CA -0.741 51.383 52.037 0.144 0.000 0.674 79 A CB 1.168 20.223 19.000 0.091 0.000 1.277 79 A HN 0.832 nan 8.150 nan 0.000 0.419 80 c N 0.554 119.181 118.600 0.046 0.000 2.441 80 c HA 0.842 5.412 4.570 0.000 0.000 0.318 80 c C -0.177 173.898 174.090 -0.026 0.000 1.222 80 c CA -0.461 55.863 56.329 -0.008 0.000 1.474 80 c CB 0.651 43.158 42.510 -0.004 0.000 2.125 80 c HN 0.915 nan 8.230 nan 0.000 0.479 81 R N 4.582 125.043 120.500 -0.065 0.000 2.343 81 R HA 0.760 5.100 4.340 0.000 0.000 0.320 81 R C -1.606 174.623 176.300 -0.118 0.000 0.956 81 R CA -0.296 55.762 56.100 -0.070 0.000 0.836 81 R CB 1.270 31.534 30.300 -0.060 0.000 1.151 81 R HN 0.667 nan 8.270 nan 0.000 0.450 82 V N 4.537 124.388 119.914 -0.105 0.000 2.540 82 V HA 0.396 4.516 4.120 0.000 0.000 0.302 82 V C -0.475 175.556 176.094 -0.104 0.000 1.035 82 V CA -0.861 61.352 62.300 -0.144 0.000 0.873 82 V CB 1.790 33.521 31.823 -0.154 0.000 0.992 82 V HN 0.836 nan 8.190 nan 0.000 0.428 83 N N 2.397 121.030 118.700 -0.112 0.000 2.258 83 N HA 0.526 5.266 4.740 0.000 0.000 0.299 83 N C -1.537 173.956 175.510 -0.029 0.000 1.047 83 N CA -0.535 52.477 53.050 -0.062 0.000 0.814 83 N CB 1.471 39.920 38.487 -0.063 0.000 1.413 83 N HN 0.912 nan 8.380 nan 0.000 0.478 84 H N 2.454 121.453 119.070 -0.118 0.000 3.037 84 H HA 0.102 4.659 4.556 0.000 0.000 0.355 84 H C 0.133 175.433 175.328 -0.048 0.000 1.263 84 H CA -0.564 55.419 56.048 -0.108 0.000 1.129 84 H CB 2.086 31.765 29.762 -0.138 0.000 1.861 84 H HN 0.356 nan 8.280 nan 0.000 0.546 85 V N 2.685 122.248 119.914 -0.586 0.000 2.453 85 V HA -0.245 3.876 4.120 0.000 0.000 0.252 85 V C 2.114 178.133 176.094 -0.124 0.000 1.068 85 V CA 3.036 65.141 62.300 -0.324 0.000 1.070 85 V CB -0.632 30.988 31.823 -0.338 0.000 0.664 85 V HN 0.916 nan 8.190 nan 0.000 0.461 86 T N -2.095 112.469 114.554 0.015 0.000 3.113 86 T HA 0.127 4.477 4.350 0.000 0.000 0.263 86 T C 0.522 175.279 174.700 0.096 0.000 1.143 86 T CA 0.316 62.499 62.100 0.139 0.000 1.090 86 T CB -0.385 68.657 68.868 0.289 0.000 0.922 86 T HN 0.363 nan 8.240 nan 0.000 0.521 87 L N 1.815 123.080 121.223 0.070 0.000 2.322 87 L HA 0.399 4.739 4.340 0.000 0.000 0.281 87 L C 1.332 178.209 176.870 0.012 0.000 1.014 87 L CA -0.815 54.049 54.840 0.041 0.000 0.815 87 L CB 1.982 44.066 42.059 0.041 0.000 1.247 87 L HN 0.099 nan 8.230 nan 0.000 0.421 88 S N 1.568 117.274 115.700 0.010 0.000 2.383 88 S HA -0.047 4.423 4.470 0.000 0.000 0.227 88 S C 0.444 175.041 174.600 -0.005 0.000 1.026 88 S CA 0.527 58.727 58.200 0.001 0.000 0.981 88 S CB -0.093 63.110 63.200 0.004 0.000 0.818 88 S HN 0.700 nan 8.310 nan 0.000 0.472 89 Q N 0.394 120.192 119.800 -0.003 0.000 2.416 89 Q HA 0.535 4.875 4.340 0.000 0.000 0.281 89 Q C -3.188 172.805 176.000 -0.010 0.000 1.067 89 Q CA -2.247 53.551 55.803 -0.008 0.000 0.809 89 Q CB 1.401 30.136 28.738 -0.006 0.000 1.418 89 Q HN -0.006 nan 8.270 nan 0.000 0.411 90 P HA -0.047 nan 4.420 nan 0.000 0.265 90 P C -1.165 176.124 177.300 -0.019 0.000 1.193 90 P CA 0.062 63.146 63.100 -0.026 0.000 0.765 90 P CB 0.468 32.148 31.700 -0.034 0.000 0.823 91 K N 3.619 124.007 120.400 -0.021 0.000 2.172 91 K HA 0.434 4.754 4.320 0.000 0.000 0.276 91 K C -0.698 175.895 176.600 -0.012 0.000 1.013 91 K CA -0.491 55.790 56.287 -0.010 0.000 0.913 91 K CB 0.434 32.931 32.500 -0.005 0.000 1.055 91 K HN 0.406 nan 8.250 nan 0.000 0.461 92 I N 4.548 125.119 120.570 0.002 0.000 2.389 92 I HA 0.222 4.392 4.170 0.000 0.000 0.288 92 I C -0.885 175.250 176.117 0.030 0.000 0.999 92 I CA -1.114 60.192 61.300 0.010 0.000 1.129 92 I CB 1.978 39.984 38.000 0.010 0.000 1.288 92 I HN 0.287 nan 8.210 nan 0.000 0.444 93 V N 6.682 126.623 119.914 0.045 0.000 2.417 93 V HA 0.326 4.446 4.120 0.000 0.000 0.291 93 V C -0.002 176.157 176.094 0.107 0.000 1.024 93 V CA -0.851 61.493 62.300 0.074 0.000 0.861 93 V CB 1.759 33.633 31.823 0.085 0.000 0.985 93 V HN 0.614 nan 8.190 nan 0.000 0.436 94 K N 3.366 123.835 120.400 0.116 0.000 2.205 94 K HA 0.227 4.547 4.320 0.000 0.000 0.279 94 K C -0.563 176.181 176.600 0.240 0.000 1.027 94 K CA -0.472 55.911 56.287 0.160 0.000 0.932 94 K CB 0.974 33.542 32.500 0.112 0.000 1.032 94 K HN 0.687 nan 8.250 nan 0.000 0.466 95 W N 5.244 126.607 121.300 0.105 0.000 2.591 95 W HA -0.021 4.639 4.660 0.000 0.000 0.330 95 W C -0.439 176.155 176.519 0.125 0.000 1.435 95 W CA -0.127 57.290 57.345 0.121 0.000 1.350 95 W CB 0.021 29.564 29.460 0.139 0.000 1.434 95 W HN 0.420 nan 8.180 nan 0.000 0.553 96 D N 5.488 125.837 120.400 -0.085 0.000 2.317 96 D HA 0.090 4.730 4.640 0.000 0.000 0.234 96 D C 1.395 177.387 176.300 -0.513 0.000 1.112 96 D CA -0.244 53.610 54.000 -0.243 0.000 0.840 96 D CB 0.902 41.665 40.800 -0.063 0.000 1.078 96 D HN 0.631 nan 8.370 nan 0.000 0.486 97 R N 2.639 122.680 120.500 -0.764 0.000 2.211 97 R HA -0.117 4.224 4.340 0.000 0.000 0.240 97 R C -0.155 176.017 176.300 -0.214 0.000 1.144 97 R CA 1.131 56.804 56.100 -0.711 0.000 0.992 97 R CB 0.302 30.246 30.300 -0.593 0.000 0.869 97 R HN 0.410 nan 8.270 nan 0.000 0.462 98 D N -0.191 120.124 120.400 -0.141 0.000 2.755 98 D HA 0.119 4.760 4.640 0.000 0.000 0.257 98 D C -0.454 175.845 176.300 -0.002 0.000 1.291 98 D CA 0.052 54.028 54.000 -0.040 0.000 0.836 98 D CB 0.715 41.490 40.800 -0.041 0.000 1.059 98 D HN 0.107 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.620 119.600 0.033 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.339 55.300 0.066 0.000 0.988 99 M CB 0.000 32.640 32.600 0.067 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411