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 2a6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 K N 2.787 123.158 120.400 -0.047 0.000 2.436 2 K HA 0.314 4.632 4.320 -0.004 0.000 0.275 2 K C -0.798 175.763 176.600 -0.064 0.000 0.999 2 K CA -0.288 55.975 56.287 -0.040 0.000 0.980 2 K CB 0.640 33.121 32.500 -0.031 0.000 0.919 2 K HN 0.494 nan 8.250 nan 0.000 0.484 3 L N 5.136 126.326 121.223 -0.055 0.000 2.276 3 L HA 0.391 4.728 4.340 -0.004 0.000 0.286 3 L C -1.077 175.731 176.870 -0.103 0.000 1.024 3 L CA -0.174 54.597 54.840 -0.115 0.000 0.826 3 L CB 0.640 42.662 42.059 -0.061 0.000 1.211 3 L HN 0.503 nan 8.230 nan 0.000 0.422 4 I N 4.666 125.128 120.570 -0.180 0.000 2.378 4 I HA 0.321 4.489 4.170 -0.004 0.000 0.291 4 I C -1.121 174.905 176.117 -0.151 0.000 0.992 4 I CA -0.453 60.798 61.300 -0.083 0.000 1.154 4 I CB 1.141 39.125 38.000 -0.027 0.000 1.315 4 I HN 0.571 nan 8.210 nan 0.000 0.448 5 W N 4.424 125.739 121.300 0.025 0.000 2.606 5 W HA 0.516 5.175 4.660 -0.003 0.000 0.332 5 W C 0.462 177.041 176.519 0.101 0.000 1.052 5 W CA -0.490 56.916 57.345 0.101 0.000 1.223 5 W CB 1.721 31.282 29.460 0.169 0.000 1.383 5 W HN 0.449 nan 8.180 nan 0.000 0.524 6 S N 0.151 116.077 115.700 0.377 0.000 2.669 6 S HA 0.256 4.724 4.470 -0.004 0.000 0.270 6 S C 0.784 175.567 174.600 0.305 0.000 1.225 6 S CA -0.574 57.786 58.200 0.266 0.000 0.991 6 S CB 1.339 64.670 63.200 0.218 0.000 0.987 6 S HN 0.644 nan 8.310 nan 0.000 0.552 7 E N 0.670 121.002 120.200 0.220 0.000 2.118 7 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 7 E C 1.725 178.474 176.600 0.248 0.000 0.992 7 E CA 1.587 58.119 56.400 0.221 0.000 0.804 7 E CB -0.170 29.619 29.700 0.148 0.000 0.741 7 E HN 0.716 nan 8.360 nan 0.000 0.458 8 E N 0.337 120.667 120.200 0.217 0.000 2.072 8 E HA -0.143 4.204 4.350 -0.004 0.000 0.191 8 E C 2.201 178.956 176.600 0.258 0.000 0.985 8 E CA 1.493 58.013 56.400 0.200 0.000 0.801 8 E CB -0.147 29.651 29.700 0.164 0.000 0.750 8 E HN 0.193 nan 8.360 nan 0.000 0.452 9 S N 0.002 115.913 115.700 0.353 0.000 2.406 9 S HA -0.143 4.325 4.470 -0.004 0.000 0.228 9 S C 1.838 176.788 174.600 0.584 0.000 1.020 9 S CA 0.419 58.907 58.200 0.480 0.000 0.965 9 S CB -0.677 62.845 63.200 0.538 0.000 0.798 9 S HN 0.551 nan 8.310 nan 0.000 0.488 10 W N 2.391 123.875 121.300 0.308 0.000 2.388 10 W HA -0.135 4.523 4.660 -0.003 0.000 0.294 10 W C 1.638 178.190 176.519 0.054 0.000 1.212 10 W CA 1.598 58.960 57.345 0.029 0.000 1.271 10 W CB -0.365 29.075 29.460 -0.034 0.000 1.126 10 W HN 0.460 nan 8.180 nan 0.000 0.535 11 D N 0.622 121.099 120.400 0.129 0.000 2.117 11 D HA -0.222 4.416 4.640 -0.004 0.000 0.197 11 D C 1.620 177.885 176.300 -0.059 0.000 0.987 11 D CA 2.012 56.009 54.000 -0.005 0.000 0.829 11 D CB -0.248 40.589 40.800 0.061 0.000 0.961 11 D HN -0.083 nan 8.370 nan 0.000 0.460 12 D N -0.743 119.680 120.400 0.037 0.000 2.104 12 D HA -0.210 4.428 4.640 -0.004 0.000 0.194 12 D C 1.731 178.065 176.300 0.057 0.000 0.994 12 D CA 0.870 54.876 54.000 0.009 0.000 0.830 12 D CB -0.579 40.328 40.800 0.178 0.000 0.959 12 D HN 0.341 nan 8.370 nan 0.000 0.452 13 Y N 1.278 121.532 120.300 -0.077 0.000 2.181 13 Y HA -0.114 4.435 4.550 -0.002 0.000 0.288 13 Y C 2.265 177.939 175.900 -0.376 0.000 1.146 13 Y CA 1.101 59.087 58.100 -0.190 0.000 1.164 13 Y CB -0.433 37.658 38.460 -0.615 0.000 0.982 13 Y HN -0.075 nan 8.280 nan 0.000 0.515 14 L N -1.370 119.526 121.223 -0.546 0.000 2.083 14 L HA -0.248 4.089 4.340 -0.004 0.000 0.209 14 L C 2.292 178.953 176.870 -0.349 0.000 1.083 14 L CA 1.612 56.125 54.840 -0.545 0.000 0.752 14 L CB -0.893 40.874 42.059 -0.487 0.000 0.899 14 L HN 0.296 nan 8.230 nan 0.000 0.433 15 Y N -0.280 119.774 120.300 -0.410 0.000 2.165 15 Y HA -0.275 4.274 4.550 -0.002 0.000 0.286 15 Y C 2.122 177.745 175.900 -0.463 0.000 1.155 15 Y CA 1.367 59.189 58.100 -0.463 0.000 1.164 15 Y CB -0.527 37.558 38.460 -0.625 0.000 0.978 15 Y HN 0.066 nan 8.280 nan 0.000 0.513 16 W N 0.657 121.736 121.300 -0.367 0.000 2.402 16 W HA -0.144 4.512 4.660 -0.006 0.000 0.286 16 W C 2.478 178.723 176.519 -0.456 0.000 1.221 16 W CA 1.040 58.121 57.345 -0.440 0.000 1.257 16 W CB -0.303 28.992 29.460 -0.274 0.000 1.120 16 W HN 0.078 nan 8.180 nan 0.000 0.551 17 Q N 0.342 119.963 119.800 -0.299 0.000 2.226 17 Q HA -0.213 4.125 4.340 -0.004 0.000 0.204 17 Q C 1.628 177.476 176.000 -0.254 0.000 0.975 17 Q CA 1.691 57.301 55.803 -0.322 0.000 0.866 17 Q CB -0.218 28.264 28.738 -0.426 0.000 0.915 17 Q HN 0.550 nan 8.270 nan 0.000 0.440 18 E N -1.420 118.601 120.200 -0.297 0.000 2.476 18 E HA 0.091 4.439 4.350 -0.004 0.000 0.196 18 E C 0.731 177.148 176.600 -0.305 0.000 1.029 18 E CA 0.313 56.559 56.400 -0.258 0.000 0.896 18 E CB 0.683 30.247 29.700 -0.226 0.000 1.012 18 E HN -0.015 nan 8.360 nan 0.000 0.475 19 T N -0.337 113.991 114.554 -0.376 0.000 3.075 19 T HA 0.054 4.402 4.350 -0.004 0.000 0.251 19 T C -0.380 174.244 174.700 -0.128 0.000 0.979 19 T CA 0.133 62.009 62.100 -0.373 0.000 1.033 19 T CB 0.514 68.856 68.868 -0.877 0.000 1.104 19 T HN 0.040 nan 8.240 nan 0.000 0.473 20 D N 0.663 121.051 120.400 -0.020 0.000 2.354 20 D HA 0.248 4.886 4.640 -0.004 0.000 0.230 20 D C 0.262 176.541 176.300 -0.035 0.000 1.361 20 D CA -0.206 53.804 54.000 0.016 0.000 0.992 20 D CB 1.198 42.057 40.800 0.098 0.000 1.409 20 D HN -0.054 nan 8.370 nan 0.000 0.573 21 K N 1.314 121.673 120.400 -0.067 0.000 2.281 21 K HA -0.086 4.232 4.320 -0.004 0.000 0.203 21 K C 1.715 178.261 176.600 -0.090 0.000 1.046 21 K CA 0.782 57.018 56.287 -0.085 0.000 0.938 21 K CB 0.443 32.899 32.500 -0.073 0.000 0.737 21 K HN 0.290 nan 8.250 nan 0.000 0.458 22 R N 0.466 120.912 120.500 -0.090 0.000 2.096 22 R HA -0.054 4.283 4.340 -0.004 0.000 0.235 22 R C 2.167 178.371 176.300 -0.160 0.000 1.127 22 R CA 0.982 57.021 56.100 -0.101 0.000 0.968 22 R CB -0.202 30.046 30.300 -0.088 0.000 0.861 22 R HN 0.115 nan 8.270 nan 0.000 0.440 23 I N 0.405 120.820 120.570 -0.258 0.000 2.315 23 I HA -0.172 3.995 4.170 -0.004 0.000 0.248 23 I C 2.347 178.268 176.117 -0.326 0.000 1.117 23 I CA 1.119 62.136 61.300 -0.471 0.000 1.404 23 I CB -0.907 36.439 38.000 -1.091 0.000 1.071 23 I HN -0.043 nan 8.210 nan 0.000 0.419 24 V N 1.391 121.188 119.914 -0.195 0.000 2.287 24 V HA -0.283 3.835 4.120 -0.004 0.000 0.248 24 V C 2.527 178.626 176.094 0.009 0.000 1.053 24 V CA 1.761 64.008 62.300 -0.088 0.000 1.027 24 V CB -0.735 30.984 31.823 -0.174 0.000 0.646 24 V HN 0.405 nan 8.190 nan 0.000 0.447 25 K N 0.027 120.405 120.400 -0.036 0.000 2.097 25 K HA -0.225 4.093 4.320 -0.004 0.000 0.206 25 K C 2.227 178.821 176.600 -0.010 0.000 1.049 25 K CA 1.402 57.685 56.287 -0.007 0.000 0.933 25 K CB -0.194 32.290 32.500 -0.026 0.000 0.717 25 K HN 0.246 nan 8.250 nan 0.000 0.442 26 K N 1.892 122.259 120.400 -0.055 0.000 2.057 26 K HA -0.056 4.262 4.320 -0.004 0.000 0.206 26 K C 1.739 178.324 176.600 -0.025 0.000 1.050 26 K CA 1.206 57.458 56.287 -0.058 0.000 0.935 26 K CB -0.268 32.166 32.500 -0.111 0.000 0.715 26 K HN 0.065 nan 8.250 nan 0.000 0.439 27 I N 1.004 121.574 120.570 0.000 0.000 2.226 27 I HA -0.295 3.873 4.170 -0.004 0.000 0.245 27 I C 1.594 177.769 176.117 0.097 0.000 1.100 27 I CA 1.149 62.496 61.300 0.078 0.000 1.374 27 I CB -0.444 37.687 38.000 0.219 0.000 1.057 27 I HN 0.228 nan 8.210 nan 0.000 0.413 28 N N 0.723 119.504 118.700 0.134 0.000 2.120 28 N HA -0.235 4.503 4.740 -0.004 0.000 0.188 28 N C 1.741 177.271 175.510 0.035 0.000 1.024 28 N CA 1.298 54.416 53.050 0.114 0.000 0.852 28 N CB -0.358 38.210 38.487 0.136 0.000 1.003 28 N HN 0.470 nan 8.380 nan 0.000 0.424 29 E N 0.793 121.002 120.200 0.014 0.000 2.077 29 E HA -0.105 4.242 4.350 -0.004 0.000 0.193 29 E C 1.868 178.444 176.600 -0.039 0.000 0.989 29 E CA 0.669 57.061 56.400 -0.013 0.000 0.800 29 E CB -0.061 29.630 29.700 -0.016 0.000 0.746 29 E HN 0.279 nan 8.360 nan 0.000 0.452 30 L N 0.582 121.780 121.223 -0.042 0.000 2.093 30 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 30 L C 2.568 179.349 176.870 -0.148 0.000 1.085 30 L CA 0.773 55.565 54.840 -0.080 0.000 0.755 30 L CB -0.290 41.735 42.059 -0.057 0.000 0.904 30 L HN 0.258 nan 8.230 nan 0.000 0.435 31 I N -0.057 120.436 120.570 -0.128 0.000 2.226 31 I HA -0.317 3.851 4.170 -0.004 0.000 0.245 31 I C 2.701 178.720 176.117 -0.162 0.000 1.100 31 I CA 1.337 62.527 61.300 -0.183 0.000 1.374 31 I CB -0.266 37.662 38.000 -0.119 0.000 1.057 31 I HN 0.251 nan 8.210 nan 0.000 0.413 32 K N 0.868 121.209 120.400 -0.098 0.000 2.057 32 K HA -0.272 4.045 4.320 -0.004 0.000 0.207 32 K C 1.743 178.278 176.600 -0.107 0.000 1.049 32 K CA 2.173 58.410 56.287 -0.083 0.000 0.931 32 K CB -0.097 32.376 32.500 -0.046 0.000 0.714 32 K HN 0.170 nan 8.250 nan 0.000 0.440 33 D N -0.684 119.648 120.400 -0.113 0.000 2.144 33 D HA -0.091 4.547 4.640 -0.004 0.000 0.200 33 D C 1.428 177.624 176.300 -0.173 0.000 0.978 33 D CA 1.354 55.284 54.000 -0.116 0.000 0.833 33 D CB 0.123 40.868 40.800 -0.092 0.000 0.961 33 D HN 0.172 nan 8.370 nan 0.000 0.470 34 T N -0.413 113.990 114.554 -0.252 0.000 2.821 34 T HA -0.071 4.277 4.350 -0.004 0.000 0.267 34 T C 1.941 176.448 174.700 -0.323 0.000 1.046 34 T CA 0.740 62.615 62.100 -0.375 0.000 1.139 34 T CB -0.103 68.390 68.868 -0.624 0.000 0.871 34 T HN 0.152 nan 8.240 nan 0.000 0.454 35 R N 0.548 120.900 120.500 -0.246 0.000 2.096 35 R HA -0.016 4.322 4.340 -0.004 0.000 0.235 35 R C 2.674 178.877 176.300 -0.162 0.000 1.127 35 R CA 1.255 57.239 56.100 -0.192 0.000 0.968 35 R CB -0.172 30.045 30.300 -0.140 0.000 0.861 35 R HN 0.279 nan 8.270 nan 0.000 0.440 36 R N 0.595 121.009 120.500 -0.143 0.000 2.057 36 R HA -0.059 4.278 4.340 -0.004 0.000 0.229 36 R C 0.156 176.383 176.300 -0.122 0.000 1.136 36 R CA 1.720 57.754 56.100 -0.111 0.000 0.952 36 R CB 0.223 30.471 30.300 -0.086 0.000 0.848 36 R HN 0.199 nan 8.270 nan 0.000 0.430 37 T N -2.289 112.176 114.554 -0.149 0.000 3.077 37 T HA 0.357 4.705 4.350 -0.004 0.000 0.359 37 T C -2.352 172.191 174.700 -0.262 0.000 1.108 37 T CA -1.957 60.051 62.100 -0.153 0.000 1.170 37 T CB 1.782 70.598 68.868 -0.087 0.000 1.045 37 T HN -0.056 nan 8.240 nan 0.000 0.505 38 P HA -0.100 nan 4.420 nan 0.000 0.218 38 P C 0.295 177.013 177.300 -0.969 0.000 1.154 38 P CA 1.362 63.977 63.100 -0.808 0.000 0.872 38 P CB -0.097 30.918 31.700 -1.142 0.000 0.790 39 F N -1.899 117.887 119.950 -0.272 0.000 2.791 39 F HA 0.302 4.827 4.527 -0.003 0.000 0.308 39 F C 0.760 176.476 175.800 -0.141 0.000 1.138 39 F CA -0.232 57.526 58.000 -0.402 0.000 1.294 39 F CB 0.371 38.900 39.000 -0.786 0.000 0.975 39 F HN -0.242 nan 8.300 nan 0.000 0.512 40 E N -0.074 120.132 120.200 0.010 0.000 2.408 40 E HA 0.674 5.021 4.350 -0.004 0.000 0.275 40 E C 0.235 176.846 176.600 0.018 0.000 0.935 40 E CA -0.289 56.138 56.400 0.046 0.000 0.775 40 E CB 2.244 31.960 29.700 0.027 0.000 1.277 40 E HN 0.219 nan 8.360 nan 0.000 0.455 41 G N 1.606 110.428 108.800 0.036 0.000 2.445 41 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.212 41 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.212 41 G C -0.896 174.021 174.900 0.028 0.000 1.217 41 G CA -0.692 44.418 45.100 0.017 0.000 1.002 41 G HN 0.373 nan 8.290 nan 0.000 0.574 42 K N 1.130 121.534 120.400 0.007 0.000 2.489 42 K HA 0.369 4.687 4.320 -0.004 0.000 0.278 42 K C 1.372 177.992 176.600 0.032 0.000 1.000 42 K CA 1.263 57.556 56.287 0.010 0.000 1.012 42 K CB 0.274 32.767 32.500 -0.011 0.000 0.903 42 K HN 2.308 nan 8.250 nan 0.000 0.485 43 G N 2.334 111.156 108.800 0.038 0.000 2.179 43 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.260 43 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.260 43 G C 0.087 175.040 174.900 0.089 0.000 0.977 43 G CA 0.384 45.518 45.100 0.058 0.000 0.641 43 G HN 0.704 nan 8.290 nan 0.000 0.533 44 K N -0.453 120.003 120.400 0.092 0.000 4.405 44 K HA -0.155 4.163 4.320 -0.004 0.000 0.287 44 K C -2.201 174.507 176.600 0.180 0.000 0.905 44 K CA 0.650 57.007 56.287 0.116 0.000 0.867 44 K CB -0.847 31.704 32.500 0.085 0.000 1.652 44 K HN 0.414 nan 8.250 nan 0.000 0.435 45 P HA -0.086 nan 4.420 nan 0.000 0.262 45 P C -0.793 176.799 177.300 0.487 0.000 1.182 45 P CA 0.640 63.997 63.100 0.429 0.000 0.761 45 P CB 0.561 32.539 31.700 0.464 0.000 0.795 46 E N 3.456 123.888 120.200 0.386 0.000 2.356 46 E HA 0.551 4.899 4.350 -0.004 0.000 0.275 46 E C -3.149 173.207 176.600 -0.407 0.000 0.904 46 E CA -2.910 53.507 56.400 0.029 0.000 0.757 46 E CB 1.691 31.389 29.700 -0.003 0.000 1.232 46 E HN 0.078 nan 8.360 nan 0.000 0.442 47 P HA 0.152 nan 4.420 nan 0.000 0.275 47 P C -0.582 176.376 177.300 -0.569 0.000 1.227 47 P CA -0.180 62.138 63.100 -1.303 0.000 0.781 47 P CB 0.608 31.515 31.700 -1.321 0.000 0.906 48 L N 2.610 123.588 121.223 -0.409 0.000 2.416 48 L HA 0.515 4.853 4.340 -0.004 0.000 0.263 48 L C 0.889 177.627 176.870 -0.220 0.000 1.065 48 L CA -0.730 53.986 54.840 -0.207 0.000 0.798 48 L CB 0.741 42.754 42.059 -0.077 0.000 1.267 48 L HN 0.321 nan 8.230 nan 0.000 0.467 49 K N -1.274 118.998 120.400 -0.212 0.000 2.349 49 K HA 0.492 4.810 4.320 -0.004 0.000 0.243 49 K C -0.406 176.054 176.600 -0.233 0.000 1.058 49 K CA -0.999 55.083 56.287 -0.341 0.000 0.871 49 K CB 1.275 33.387 32.500 -0.646 0.000 1.337 49 K HN 0.511 nan 8.250 nan 0.000 0.469 50 H N 0.783 119.840 119.070 -0.023 0.000 1.452 50 H HA -0.349 4.205 4.556 -0.004 0.000 0.090 50 H C 1.304 176.634 175.328 0.003 0.000 0.942 50 H CA 2.310 58.351 56.048 -0.012 0.000 1.901 50 H CB -1.508 28.241 29.762 -0.022 0.000 2.257 50 H HN 1.027 nan 8.280 nan 0.000 0.961 51 N N 2.150 120.944 118.700 0.157 0.000 2.272 51 N HA -0.097 4.640 4.740 -0.004 0.000 0.185 51 N C 1.518 177.056 175.510 0.046 0.000 1.014 51 N CA 1.649 54.741 53.050 0.071 0.000 0.870 51 N CB -0.103 38.402 38.487 0.030 0.000 0.975 51 N HN 0.359 nan 8.380 nan 0.000 0.433 52 L N 0.573 121.816 121.223 0.033 0.000 2.872 52 L HA 0.214 4.552 4.340 -0.004 0.000 0.245 52 L C 0.496 177.476 176.870 0.184 0.000 1.211 52 L CA -0.536 54.325 54.840 0.035 0.000 1.013 52 L CB 0.395 42.409 42.059 -0.074 0.000 1.326 52 L HN 0.099 nan 8.230 nan 0.000 0.525 53 S N 0.005 115.777 115.700 0.120 0.000 2.549 53 S HA 0.337 4.805 4.470 -0.004 0.000 0.286 53 S C 1.269 175.958 174.600 0.147 0.000 1.314 53 S CA 0.971 59.208 58.200 0.062 0.000 1.062 53 S CB 0.673 63.883 63.200 0.018 0.000 0.865 53 S HN 0.678 nan 8.310 nan 0.000 0.498 54 G N 3.594 112.437 108.800 0.072 0.000 2.232 54 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.226 54 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.226 54 G C -0.022 174.884 174.900 0.010 0.000 0.996 54 G CA -0.112 45.012 45.100 0.040 0.000 0.626 54 G HN 0.610 nan 8.290 nan 0.000 0.509 55 F N -0.227 119.757 119.950 0.057 0.000 2.399 55 F HA 0.795 5.320 4.527 -0.004 0.000 0.328 55 F C 0.348 176.133 175.800 -0.024 0.000 1.084 55 F CA -0.795 57.239 58.000 0.057 0.000 1.053 55 F CB 0.952 39.953 39.000 0.001 0.000 1.209 55 F HN 0.067 nan 8.300 nan 0.000 0.502 56 W N 0.257 121.411 121.300 -0.244 0.000 2.820 56 W HA 0.650 5.307 4.660 -0.004 0.000 0.350 56 W C -0.561 175.763 176.519 -0.325 0.000 1.116 56 W CA -0.850 56.295 57.345 -0.333 0.000 1.146 56 W CB 1.756 30.944 29.460 -0.453 0.000 1.433 56 W HN 0.285 nan 8.180 nan 0.000 0.561 57 S N 1.279 117.066 115.700 0.146 0.000 2.538 57 S HA 0.756 5.224 4.470 -0.004 0.000 0.288 57 S C -0.950 173.827 174.600 0.295 0.000 1.108 57 S CA -0.748 57.580 58.200 0.214 0.000 0.971 57 S CB 0.749 64.037 63.200 0.146 0.000 1.041 57 S HN 0.488 nan 8.310 nan 0.000 0.483 58 R N 2.120 122.808 120.500 0.314 0.000 2.740 58 R HA 0.496 4.833 4.340 -0.004 0.000 0.282 58 R C -0.634 175.745 176.300 0.130 0.000 0.969 58 R CA -0.950 55.288 56.100 0.229 0.000 0.918 58 R CB 1.662 32.101 30.300 0.231 0.000 1.175 58 R HN 0.578 nan 8.270 nan 0.000 0.464 59 R N 2.145 122.690 120.500 0.076 0.000 2.298 59 R HA 0.202 4.539 4.340 -0.004 0.000 0.310 59 R C 0.759 177.072 176.300 0.021 0.000 1.068 59 R CA 0.026 56.142 56.100 0.027 0.000 0.957 59 R CB 0.698 31.000 30.300 0.002 0.000 1.003 59 R HN 0.578 nan 8.270 nan 0.000 0.454 60 I N 0.703 121.283 120.570 0.017 0.000 2.512 60 I HA -0.046 4.122 4.170 -0.004 0.000 0.247 60 I C 1.103 177.200 176.117 -0.034 0.000 1.094 60 I CA 0.825 62.113 61.300 -0.020 0.000 1.427 60 I CB 0.253 38.231 38.000 -0.036 0.000 1.149 60 I HN 0.674 nan 8.210 nan 0.000 0.438 61 T N -2.740 111.814 114.554 0.001 0.000 2.778 61 T HA 0.183 4.530 4.350 -0.004 0.000 0.293 61 T C 0.530 175.218 174.700 -0.020 0.000 1.144 61 T CA -0.695 61.406 62.100 0.002 0.000 1.010 61 T CB 1.491 70.392 68.868 0.055 0.000 1.325 61 T HN 0.223 nan 8.240 nan 0.000 0.515 62 E N 0.243 120.429 120.200 -0.022 0.000 2.472 62 E HA -0.111 4.236 4.350 -0.004 0.000 0.200 62 E C 0.581 177.131 176.600 -0.084 0.000 1.046 62 E CA 1.178 57.552 56.400 -0.044 0.000 0.871 62 E CB -0.104 29.587 29.700 -0.015 0.000 0.806 62 E HN 0.792 nan 8.360 nan 0.000 0.533 63 E N -0.123 120.006 120.200 -0.117 0.000 2.354 63 E HA 0.135 4.483 4.350 -0.004 0.000 0.203 63 E C 0.252 176.679 176.600 -0.287 0.000 0.841 63 E CA 0.222 56.493 56.400 -0.216 0.000 1.046 63 E CB 0.060 29.569 29.700 -0.319 0.000 1.040 63 E HN 0.260 nan 8.360 nan 0.000 0.504 64 H N 1.259 120.368 119.070 0.066 0.000 2.473 64 H HA 0.465 5.019 4.556 -0.004 0.000 0.327 64 H C 0.019 175.367 175.328 0.034 0.000 1.105 64 H CA -0.216 55.894 56.048 0.103 0.000 1.280 64 H CB 0.834 30.690 29.762 0.157 0.000 1.450 64 H HN -0.120 nan 8.280 nan 0.000 0.492 65 R N 1.973 122.589 120.500 0.193 0.000 2.750 65 R HA 0.270 4.608 4.340 -0.004 0.000 0.281 65 R C -0.677 175.748 176.300 0.208 0.000 0.972 65 R CA -1.340 54.843 56.100 0.139 0.000 0.912 65 R CB 2.344 32.697 30.300 0.088 0.000 1.187 65 R HN 0.384 nan 8.270 nan 0.000 0.464 66 L N 2.465 123.810 121.223 0.203 0.000 2.261 66 L HA 0.313 4.651 4.340 -0.004 0.000 0.289 66 L C -0.905 176.169 176.870 0.340 0.000 1.059 66 L CA -0.326 54.660 54.840 0.244 0.000 0.816 66 L CB 1.107 43.277 42.059 0.185 0.000 1.191 66 L HN 0.285 nan 8.230 nan 0.000 0.431 67 V N 7.172 127.273 119.914 0.311 0.000 2.394 67 V HA 0.507 4.625 4.120 -0.004 0.000 0.282 67 V C -0.424 175.912 176.094 0.403 0.000 1.031 67 V CA -0.395 62.084 62.300 0.299 0.000 0.881 67 V CB 0.688 32.622 31.823 0.185 0.000 0.982 67 V HN 0.778 nan 8.190 nan 0.000 0.451 68 Y N 2.705 123.201 120.300 0.327 0.000 2.689 68 Y HA 0.953 5.501 4.550 -0.004 0.000 0.333 68 Y C -0.524 175.527 175.900 0.251 0.000 1.190 68 Y CA -1.322 56.938 58.100 0.266 0.000 1.063 68 Y CB 1.725 40.218 38.460 0.055 0.000 1.294 68 Y HN 0.697 nan 8.280 nan 0.000 0.466 69 A N 0.990 123.882 122.820 0.119 0.000 2.515 69 A HA 0.802 5.120 4.320 -0.004 0.000 0.298 69 A C -2.016 175.563 177.584 -0.009 0.000 1.059 69 A CA -0.818 51.106 52.037 -0.188 0.000 0.698 69 A CB 1.684 20.222 19.000 -0.769 0.000 1.289 69 A HN 0.785 nan 8.150 nan 0.000 0.404 70 V N 1.512 121.423 119.914 -0.004 0.000 2.680 70 V HA 0.778 4.895 4.120 -0.004 0.000 0.309 70 V C 0.565 176.653 176.094 -0.009 0.000 1.052 70 V CA 0.153 62.439 62.300 -0.023 0.000 0.908 70 V CB 1.875 33.631 31.823 -0.111 0.000 1.001 70 V HN 1.284 nan 8.190 nan 0.000 0.431 71 T N -1.090 113.446 114.554 -0.030 0.000 2.718 71 T HA 0.300 4.648 4.350 -0.004 0.000 0.267 71 T C 0.911 175.601 174.700 -0.017 0.000 0.957 71 T CA 0.108 62.197 62.100 -0.018 0.000 1.025 71 T CB 1.259 70.111 68.868 -0.026 0.000 1.355 71 T HN 0.676 nan 8.240 nan 0.000 0.572 72 D N 0.500 120.892 120.400 -0.013 0.000 2.182 72 D HA -0.143 4.495 4.640 -0.004 0.000 0.201 72 D C 0.743 177.028 176.300 -0.025 0.000 0.986 72 D CA 1.787 55.778 54.000 -0.014 0.000 0.847 72 D CB -0.234 40.560 40.800 -0.010 0.000 0.942 72 D HN 0.823 nan 8.370 nan 0.000 0.467 73 D N -0.577 119.805 120.400 -0.031 0.000 2.615 73 D HA 0.023 4.661 4.640 -0.004 0.000 0.274 73 D C -0.450 175.822 176.300 -0.046 0.000 1.512 73 D CA -0.344 53.633 54.000 -0.038 0.000 0.803 73 D CB -0.168 40.615 40.800 -0.028 0.000 1.182 73 D HN 0.183 nan 8.370 nan 0.000 0.473 74 S N -0.052 115.617 115.700 -0.053 0.000 2.546 74 S HA 0.638 5.106 4.470 -0.004 0.000 0.274 74 S C -1.224 173.327 174.600 -0.082 0.000 1.121 74 S CA -0.942 57.221 58.200 -0.063 0.000 0.887 74 S CB 2.519 65.691 63.200 -0.046 0.000 1.094 74 S HN 0.115 nan 8.310 nan 0.000 0.474 75 L N 2.743 123.901 121.223 -0.109 0.000 2.298 75 L HA 0.625 4.963 4.340 -0.004 0.000 0.284 75 L C -1.448 175.341 176.870 -0.135 0.000 1.013 75 L CA -0.814 53.947 54.840 -0.132 0.000 0.824 75 L CB 0.773 42.711 42.059 -0.203 0.000 1.221 75 L HN 0.812 nan 8.230 nan 0.000 0.418 76 L N 6.200 127.387 121.223 -0.060 0.000 2.272 76 L HA 0.489 4.827 4.340 -0.004 0.000 0.289 76 L C -0.519 176.362 176.870 0.018 0.000 1.032 76 L CA -0.653 54.168 54.840 -0.030 0.000 0.810 76 L CB 1.364 43.446 42.059 0.039 0.000 1.205 76 L HN 0.423 nan 8.230 nan 0.000 0.422 77 I N 2.831 123.324 120.570 -0.127 0.000 2.312 77 I HA 0.227 4.394 4.170 -0.004 0.000 0.290 77 I C 1.043 177.230 176.117 0.117 0.000 1.008 77 I CA 0.035 61.274 61.300 -0.100 0.000 1.226 77 I CB 1.129 38.767 38.000 -0.603 0.000 1.371 77 I HN 0.718 nan 8.210 nan 0.000 0.468 78 A N 5.227 128.184 122.820 0.227 0.000 2.030 78 A HA 0.658 4.975 4.320 -0.004 0.000 0.215 78 A C 0.947 178.642 177.584 0.185 0.000 1.164 78 A CA 0.847 52.998 52.037 0.190 0.000 0.697 78 A CB 0.248 19.285 19.000 0.060 0.000 0.827 78 A HN 0.829 nan 8.150 nan 0.000 0.457 79 A N -2.481 120.473 122.820 0.223 0.000 2.590 79 A HA 0.464 4.782 4.320 -0.004 0.000 0.294 79 A C -0.358 177.402 177.584 0.294 0.000 1.046 79 A CA 0.164 52.358 52.037 0.261 0.000 0.684 79 A CB -0.055 19.083 19.000 0.230 0.000 1.279 79 A HN 1.311 nan 8.150 nan 0.000 0.415 80 C N -0.116 119.387 119.300 0.339 0.000 3.463 80 C HA 0.821 5.279 4.460 -0.004 0.000 0.283 80 C C -0.184 175.076 174.990 0.449 0.000 2.452 80 C CA -0.306 58.935 59.018 0.370 0.000 1.624 80 C CB -1.291 26.711 27.740 0.437 0.000 3.368 80 C HN 0.985 nan 8.230 nan 0.000 0.407 81 R N 0.209 120.906 120.500 0.327 0.000 2.604 81 R HA 0.604 4.942 4.340 -0.004 0.000 0.270 81 R C -1.289 175.125 176.300 0.190 0.000 1.052 81 R CA -0.111 56.098 56.100 0.181 0.000 0.902 81 R CB 1.375 31.463 30.300 -0.354 0.000 1.233 81 R HN 0.546 nan 8.270 nan 0.000 0.455 82 Y N -0.409 120.284 120.300 0.655 0.000 2.508 82 Y HA -0.347 4.201 4.550 -0.003 0.000 0.274 82 Y C -0.344 175.714 175.900 0.265 0.000 1.554 82 Y CA 0.654 58.944 58.100 0.316 0.000 1.359 82 Y CB -0.711 37.861 38.460 0.188 0.000 2.175 82 Y HN 0.810 nan 8.280 nan 0.000 0.310 83 H N 0.000 119.227 119.070 0.262 0.000 2.539 83 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 83 H CA 0.000 56.134 56.048 0.144 0.000 1.023 83 H CB 0.000 29.806 29.762 0.073 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496