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 2psp_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPAAcRcSRQ DPKNRVNcGF PGITSDQcFT SGccFDSQVP GVPWcFKPLP DATA SEQUENCE AQESEEcVMQ VSARKNcGYP GISPEDcAAR NccFSDTIPE VPWcFFPMSV DATA SEQUENCE EDcHY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.642 176.600 0.071 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.378 32.500 -0.204 0.000 1.064 3 P HA 0.142 nan 4.420 nan 0.000 0.276 3 P C -1.111 176.295 177.300 0.178 0.000 1.244 3 P CA -0.497 62.683 63.100 0.133 0.000 0.801 3 P CB 1.272 33.045 31.700 0.121 0.000 1.006 4 A N -0.086 122.794 122.820 0.100 0.000 2.540 4 A HA -0.061 nan 4.320 nan 0.000 0.239 4 A C 1.122 178.683 177.584 -0.039 0.000 1.061 4 A CA 0.269 52.340 52.037 0.057 0.000 0.758 4 A CB 0.658 19.670 19.000 0.020 0.000 0.991 4 A HN 0.298 8.490 8.150 0.071 0.000 0.502 5 A N 4.761 127.426 122.820 -0.258 0.000 1.915 5 A HA -0.405 nan 4.320 nan 0.000 0.220 5 A C 1.907 179.296 177.584 -0.326 0.000 1.198 5 A CA 3.037 54.689 52.037 -0.643 0.000 0.647 5 A CB -0.556 17.964 19.000 -0.800 0.000 0.825 5 A HN 0.749 8.790 8.150 -0.182 0.000 0.456 6 c N -2.913 115.583 118.600 -0.174 0.000 2.422 6 c HA -0.323 nan 4.570 nan 0.000 0.279 6 c C 2.569 176.631 174.090 -0.047 0.000 1.305 6 c CA 3.537 59.809 56.329 -0.095 0.000 1.757 6 c CB -2.032 40.453 42.510 -0.041 0.000 1.962 6 c HN 0.185 8.709 8.230 -0.147 -0.382 0.499 7 R N -1.458 119.028 120.500 -0.023 0.000 2.193 7 R HA -0.254 nan 4.340 nan 0.000 0.229 7 R C 1.968 178.305 176.300 0.062 0.000 1.110 7 R CA 3.236 59.350 56.100 0.024 0.000 0.988 7 R CB -0.586 29.735 30.300 0.035 0.000 0.871 7 R HN 0.002 8.224 8.270 -0.038 0.025 0.458 8 c N -1.560 117.063 118.600 0.038 0.000 2.543 8 c HA 0.218 nan 4.570 nan 0.000 0.289 8 c C 1.876 176.053 174.090 0.145 0.000 1.368 8 c CA 1.997 58.411 56.329 0.142 0.000 1.778 8 c CB -0.118 42.452 42.510 0.100 0.000 2.155 8 c HN -0.204 7.836 8.230 -0.038 0.167 0.529 9 S N 0.500 116.145 115.700 -0.091 0.000 2.461 9 S HA -0.159 nan 4.470 nan 0.000 0.228 9 S C 1.197 175.750 174.600 -0.078 0.000 1.005 9 S CA 2.594 60.672 58.200 -0.203 0.000 0.942 9 S CB -0.032 62.791 63.200 -0.628 0.000 0.776 9 S HN 0.104 8.306 8.310 -0.180 0.000 0.514 10 R N -0.040 120.438 120.500 -0.037 0.000 2.423 10 R HA 0.071 nan 4.340 nan 0.000 0.248 10 R C -1.280 175.016 176.300 -0.007 0.000 1.019 10 R CA -0.196 55.896 56.100 -0.013 0.000 1.119 10 R CB -0.646 29.650 30.300 -0.006 0.000 1.176 10 R HN -0.665 7.583 8.270 -0.035 0.000 0.526 11 Q N -1.846 117.949 119.800 -0.007 0.000 2.309 11 Q HA 0.078 nan 4.340 nan 0.000 0.264 11 Q C -1.637 174.318 176.000 -0.076 0.000 1.008 11 Q CA -1.354 54.430 55.803 -0.032 0.000 0.853 11 Q CB 2.046 30.770 28.738 -0.023 0.000 1.314 11 Q HN -0.926 7.235 8.270 -0.001 0.108 0.448 12 D N 3.249 123.604 120.400 -0.075 0.000 2.417 12 D HA 0.068 nan 4.640 nan 0.000 0.250 12 D C 0.236 176.453 176.300 -0.139 0.000 1.166 12 D CA -2.636 51.315 54.000 -0.082 0.000 0.881 12 D CB 1.091 41.854 40.800 -0.061 0.000 1.164 12 D HN 0.267 8.699 8.370 -0.060 -0.098 0.467 13 P HA -0.216 nan 4.420 nan 0.000 0.217 13 P C 0.889 178.085 177.300 -0.175 0.000 1.148 13 P CA 1.955 64.922 63.100 -0.220 0.000 0.828 13 P CB 0.246 31.854 31.700 -0.153 0.000 0.783 14 K N -3.592 116.742 120.400 -0.111 0.000 2.432 14 K HA -0.173 nan 4.320 nan 0.000 0.196 14 K C 0.894 177.446 176.600 -0.081 0.000 1.038 14 K CA 1.839 58.077 56.287 -0.082 0.000 0.986 14 K CB -0.442 32.025 32.500 -0.055 0.000 0.782 14 K HN -0.124 8.385 8.250 -0.095 -0.316 0.485 15 N N -2.515 116.126 118.700 -0.097 0.000 2.236 15 N HA 0.038 nan 4.740 nan 0.000 0.196 15 N C -0.927 174.532 175.510 -0.085 0.000 1.114 15 N CA -0.447 52.558 53.050 -0.075 0.000 0.859 15 N CB 0.823 39.273 38.487 -0.061 0.000 0.982 15 N HN -0.124 7.993 8.380 -0.116 0.193 0.493 16 R N 0.063 120.473 120.500 -0.149 0.000 2.623 16 R HA -0.122 nan 4.340 nan 0.000 0.271 16 R C -0.968 175.311 176.300 -0.035 0.000 1.043 16 R CA 0.941 56.947 56.100 -0.157 0.000 1.083 16 R CB 0.537 30.615 30.300 -0.370 0.000 0.974 16 R HN -0.867 7.234 8.270 -0.181 0.061 0.436 17 V N 4.563 124.506 119.914 0.048 0.000 2.347 17 V HA 0.094 nan 4.120 nan 0.000 0.280 17 V C -0.615 175.536 176.094 0.095 0.000 1.021 17 V CA -1.087 61.246 62.300 0.054 0.000 0.847 17 V CB 0.995 32.849 31.823 0.052 0.000 0.990 17 V HN 0.386 8.639 8.190 0.105 0.000 0.444 18 N N 7.074 125.810 118.700 0.061 0.000 2.353 18 N HA -0.068 nan 4.740 nan 0.000 0.248 18 N C -1.312 174.231 175.510 0.056 0.000 1.240 18 N CA 1.363 54.451 53.050 0.064 0.000 0.862 18 N CB 0.641 39.145 38.487 0.028 0.000 1.086 18 N HN 0.208 8.609 8.380 0.034 0.000 0.453 19 c N 6.915 125.541 118.600 0.044 0.000 2.609 19 c HA 0.242 nan 4.570 nan 0.000 0.313 19 c C -1.298 172.765 174.090 -0.045 0.000 1.175 19 c CA -0.860 55.471 56.329 0.003 0.000 1.434 19 c CB 1.278 43.777 42.510 -0.017 0.000 2.005 19 c HN 0.226 8.489 8.230 0.055 0.000 0.471 20 G N 3.924 112.695 108.800 -0.048 0.000 2.760 20 G HA2 -0.214 nan 3.960 nan 0.000 0.246 20 G HA3 -0.214 nan 3.960 nan 0.000 0.246 20 G C -1.638 173.229 174.900 -0.056 0.000 1.359 20 G CA -0.402 44.619 45.100 -0.132 0.000 0.861 20 G HN -0.020 8.265 8.290 -0.009 0.000 0.541 21 F N -2.143 117.822 119.950 0.026 0.000 2.380 21 F HA 0.361 nan 4.527 nan 0.000 0.321 21 F C -1.934 173.879 175.800 0.020 0.000 1.103 21 F CA -4.145 53.865 58.000 0.017 0.000 1.067 21 F CB -0.720 38.287 39.000 0.012 0.000 1.265 21 F HN -0.402 7.414 8.300 -0.807 0.000 0.517 22 P HA -0.092 nan 4.420 nan 0.000 0.267 22 P C -0.100 177.330 177.300 0.216 0.000 1.205 22 P CA 1.252 64.434 63.100 0.137 0.000 0.765 22 P CB -0.232 31.524 31.700 0.094 0.000 0.828 23 G N 2.160 111.031 108.800 0.119 0.000 2.159 23 G HA2 -0.387 nan 3.960 nan 0.000 0.256 23 G HA3 -0.387 nan 3.960 nan 0.000 0.256 23 G C -0.435 174.560 174.900 0.160 0.000 0.977 23 G CA -0.365 44.824 45.100 0.149 0.000 0.652 23 G HN 0.210 8.532 8.290 0.054 0.000 0.531 24 I N 1.519 122.069 120.570 -0.033 0.000 2.710 24 I HA -0.090 nan 4.170 nan 0.000 0.286 24 I C 0.213 176.281 176.117 -0.082 0.000 1.181 24 I CA 0.449 61.554 61.300 -0.325 0.000 1.430 24 I CB 0.787 38.246 38.000 -0.901 0.000 1.367 24 I HN -0.503 7.608 8.210 -0.075 0.054 0.577 25 T N 6.282 120.774 114.554 -0.103 0.000 2.816 25 T HA 0.185 nan 4.350 nan 0.000 0.282 25 T C 0.980 175.412 174.700 -0.447 0.000 0.993 25 T CA -1.368 60.613 62.100 -0.198 0.000 0.994 25 T CB 1.482 70.275 68.868 -0.126 0.000 1.025 25 T HN 0.307 8.813 8.240 -0.067 -0.307 0.529 26 S N 0.850 116.056 115.700 -0.824 0.000 2.359 26 S HA -0.286 nan 4.470 nan 0.000 0.223 26 S C 2.019 176.389 174.600 -0.383 0.000 1.039 26 S CA 3.850 61.416 58.200 -1.056 0.000 1.042 26 S CB -0.513 62.171 63.200 -0.861 0.000 0.915 26 S HN 0.384 8.259 8.310 -0.724 0.000 0.439 27 D N -0.012 120.277 120.400 -0.186 0.000 2.117 27 D HA -0.235 nan 4.640 nan 0.000 0.197 27 D C 2.608 178.891 176.300 -0.028 0.000 0.987 27 D CA 3.942 57.926 54.000 -0.026 0.000 0.829 27 D CB -0.303 40.478 40.800 -0.031 0.000 0.961 27 D HN 0.230 8.471 8.370 -0.215 0.000 0.460 28 Q N -0.113 119.639 119.800 -0.080 0.000 2.124 28 Q HA -0.271 nan 4.340 nan 0.000 0.202 28 Q C 2.500 178.440 176.000 -0.100 0.000 0.977 28 Q CA 2.837 58.606 55.803 -0.057 0.000 0.850 28 Q CB -0.008 28.703 28.738 -0.046 0.000 0.901 28 Q HN -0.525 7.676 8.270 -0.115 0.000 0.429 29 c N 0.895 119.387 118.600 -0.180 0.000 2.436 29 c HA -0.299 nan 4.570 nan 0.000 0.277 29 c C 2.042 176.025 174.090 -0.177 0.000 1.241 29 c CA 4.430 60.633 56.329 -0.211 0.000 1.721 29 c CB -1.589 40.800 42.510 -0.202 0.000 2.043 29 c HN 0.126 8.211 8.230 -0.218 0.014 0.472 30 F N -1.898 118.012 119.950 -0.067 0.000 2.134 30 F HA -0.339 nan 4.527 nan 0.000 0.299 30 F C 2.968 178.726 175.800 -0.069 0.000 1.097 30 F CA 3.203 61.152 58.000 -0.084 0.000 1.264 30 F CB -0.864 38.057 39.000 -0.130 0.000 1.001 30 F HN -0.017 8.123 8.300 -0.267 0.000 0.479 31 T N 1.522 116.149 114.554 0.121 0.000 2.803 31 T HA -0.274 nan 4.350 nan 0.000 0.269 31 T C 1.587 176.312 174.700 0.042 0.000 1.052 31 T CA 3.622 65.759 62.100 0.062 0.000 1.136 31 T CB -0.552 68.339 68.868 0.039 0.000 0.864 31 T HN 0.034 8.337 8.240 0.105 0.000 0.467 32 S N -0.461 115.252 115.700 0.022 0.000 2.607 32 S HA -0.053 nan 4.470 nan 0.000 0.224 32 S C 0.307 174.915 174.600 0.014 0.000 0.969 32 S CA 0.505 58.713 58.200 0.012 0.000 0.927 32 S CB 0.527 63.720 63.200 -0.012 0.000 0.772 32 S HN -0.282 7.925 8.310 0.004 0.106 0.533 33 G N -1.368 107.451 108.800 0.031 0.000 2.141 33 G HA2 -0.381 nan 3.960 nan 0.000 0.231 33 G HA3 -0.381 nan 3.960 nan 0.000 0.231 33 G C -0.488 174.419 174.900 0.012 0.000 0.984 33 G CA 0.025 45.146 45.100 0.035 0.000 0.660 33 G HN -0.487 7.643 8.290 0.052 0.191 0.525 34 c N -0.957 117.623 118.600 -0.033 0.000 2.531 34 c HA 0.669 nan 4.570 nan 0.000 0.369 34 c C 0.012 173.961 174.090 -0.235 0.000 1.258 34 c CA -0.645 55.603 56.329 -0.135 0.000 1.876 34 c CB 3.359 45.770 42.510 -0.166 0.000 2.256 34 c HN -0.333 7.847 8.230 -0.032 0.031 0.510 35 c N 1.207 119.486 118.600 -0.534 0.000 2.341 35 c HA 0.357 nan 4.570 nan 0.000 0.338 35 c C -1.739 171.788 174.090 -0.938 0.000 1.257 35 c CA -0.266 55.613 56.329 -0.749 0.000 1.883 35 c CB 1.036 42.732 42.510 -1.357 0.000 2.334 35 c HN 0.819 8.673 8.230 -0.625 0.000 0.524 36 F N 4.139 123.515 119.950 -0.958 0.000 2.507 36 F HA 0.458 nan 4.527 nan 0.000 0.325 36 F C -1.986 173.726 175.800 -0.147 0.000 1.116 36 F CA -1.202 56.444 58.000 -0.591 0.000 0.930 36 F CB 2.242 40.748 39.000 -0.825 0.000 1.146 36 F HN 0.076 7.871 8.300 -0.841 0.000 0.447 37 D N 5.861 125.904 120.400 -0.594 0.000 2.764 37 D HA 0.217 nan 4.640 nan 0.000 0.227 37 D C -1.400 174.420 176.300 -0.800 0.000 1.347 37 D CA -1.003 52.829 54.000 -0.280 0.000 0.953 37 D CB 2.288 43.141 40.800 0.089 0.000 1.476 37 D HN 0.627 8.276 8.370 -1.018 0.111 0.585 38 S N 4.141 119.367 115.700 -0.790 0.000 2.557 38 S HA 0.069 nan 4.470 nan 0.000 0.223 38 S C 0.821 174.970 174.600 -0.753 0.000 0.969 38 S CA 0.100 57.417 58.200 -1.471 0.000 0.927 38 S CB 0.088 62.454 63.200 -1.389 0.000 0.806 38 S HN 0.232 8.332 8.310 -0.349 0.000 0.489 39 Q N 1.599 121.181 119.800 -0.364 0.000 2.172 39 Q HA -0.124 nan 4.340 nan 0.000 0.200 39 Q C -0.302 175.649 176.000 -0.083 0.000 0.964 39 Q CA 1.381 57.091 55.803 -0.155 0.000 0.855 39 Q CB 0.741 29.442 28.738 -0.061 0.000 0.918 39 Q HN -0.250 8.112 8.270 -0.316 -0.281 0.444 40 V N 2.455 122.321 119.914 -0.080 0.000 2.394 40 V HA 0.388 nan 4.120 nan 0.000 0.282 40 V C -1.894 174.268 176.094 0.113 0.000 1.031 40 V CA -3.365 58.936 62.300 0.003 0.000 0.881 40 V CB 0.823 32.631 31.823 -0.024 0.000 0.982 40 V HN -0.235 7.865 8.190 -0.151 0.000 0.451 41 P HA 0.250 nan 4.420 nan 0.000 0.282 41 P C -0.041 177.324 177.300 0.108 0.000 1.259 41 P CA -0.187 63.026 63.100 0.187 0.000 0.826 41 P CB 0.800 32.582 31.700 0.136 0.000 1.064 42 G N -1.005 107.844 108.800 0.082 0.000 2.162 42 G HA2 -0.364 nan 3.960 nan 0.000 0.260 42 G HA3 -0.364 nan 3.960 nan 0.000 0.260 42 G C -1.025 173.874 174.900 -0.003 0.000 0.976 42 G CA 0.045 45.153 45.100 0.013 0.000 0.655 42 G HN 0.509 8.859 8.290 0.100 0.000 0.533 43 V N -4.529 115.405 119.914 0.032 0.000 3.074 43 V HA 0.532 nan 4.120 nan 0.000 0.314 43 V C -2.556 173.563 176.094 0.042 0.000 1.117 43 V CA -3.857 58.443 62.300 -0.001 0.000 1.014 43 V CB 1.779 33.578 31.823 -0.039 0.000 1.057 43 V HN -0.382 7.813 8.190 0.107 0.059 0.438 44 P HA 0.102 nan 4.420 nan 0.000 0.265 44 P C -0.405 177.025 177.300 0.217 0.000 1.193 44 P CA 0.377 63.510 63.100 0.055 0.000 0.765 44 P CB 0.564 32.294 31.700 0.049 0.000 0.823 45 W N 2.315 123.531 121.300 -0.141 0.000 2.576 45 W HA 0.130 nan 4.660 nan 0.000 0.275 45 W C -0.389 175.869 176.519 -0.436 0.000 1.241 45 W CA 0.634 57.751 57.345 -0.381 0.000 1.328 45 W CB 0.345 29.499 29.460 -0.509 0.000 1.092 45 W HN 0.346 8.629 8.180 0.172 0.000 0.586 46 c N -1.612 117.033 118.600 0.075 0.000 2.298 46 c HA 0.749 nan 4.570 nan 0.000 0.323 46 c C -1.782 172.380 174.090 0.121 0.000 1.284 46 c CA -1.664 54.663 56.329 -0.003 0.000 1.577 46 c CB -0.569 41.959 42.510 0.031 0.000 2.249 46 c HN -0.198 8.115 8.230 0.138 0.000 0.497 47 F N 4.779 124.681 119.950 -0.081 0.000 2.629 47 F HA 0.782 nan 4.527 nan 0.000 0.316 47 F C -2.652 173.133 175.800 -0.025 0.000 1.081 47 F CA -3.054 54.918 58.000 -0.047 0.000 0.954 47 F CB 2.631 41.605 39.000 -0.043 0.000 1.337 47 F HN 1.046 8.897 8.300 -0.567 0.109 0.474 48 K N 1.420 121.914 120.400 0.157 0.000 2.350 48 K HA 0.247 nan 4.320 nan 0.000 0.279 48 K C -1.685 174.974 176.600 0.098 0.000 1.027 48 K CA -2.338 53.989 56.287 0.067 0.000 0.969 48 K CB 0.668 33.212 32.500 0.073 0.000 0.954 48 K HN 0.311 8.695 8.250 0.223 0.000 0.474 49 P HA 0.080 nan 4.420 nan 0.000 0.274 49 P C -0.418 176.925 177.300 0.071 0.000 1.237 49 P CA -0.875 62.257 63.100 0.053 0.000 0.793 49 P CB 0.576 32.291 31.700 0.024 0.000 0.977 50 L N 0.842 122.110 121.223 0.075 0.000 2.473 50 L HA 0.150 nan 4.340 nan 0.000 0.268 50 L C -0.796 176.095 176.870 0.034 0.000 1.215 50 L CA -1.011 53.858 54.840 0.048 0.000 0.823 50 L CB -1.081 41.001 42.059 0.038 0.000 1.099 50 L HN 0.140 8.310 8.230 0.088 0.113 0.483 51 P HA -0.098 nan 4.420 nan 0.000 0.265 51 P C -1.728 175.588 177.300 0.027 0.000 1.187 51 P CA 0.634 63.745 63.100 0.019 0.000 0.766 51 P CB 0.399 32.102 31.700 0.007 0.000 0.820 52 A N 2.798 125.634 122.820 0.026 0.000 2.371 52 A HA 0.067 nan 4.320 nan 0.000 0.257 52 A C -0.895 176.710 177.584 0.034 0.000 1.089 52 A CA 0.355 52.410 52.037 0.030 0.000 0.794 52 A CB 0.206 19.221 19.000 0.025 0.000 1.029 52 A HN -0.072 8.091 8.150 0.022 0.000 0.488 53 Q N 1.262 121.087 119.800 0.042 0.000 2.962 53 Q HA 0.090 nan 4.340 nan 0.000 0.282 53 Q C -0.024 175.996 176.000 0.033 0.000 1.058 53 Q CA -0.906 54.927 55.803 0.050 0.000 0.854 53 Q CB 1.463 30.252 28.738 0.085 0.000 1.441 53 Q HN -0.239 8.056 8.270 0.040 0.000 0.497 54 E N -0.209 120.008 120.200 0.028 0.000 2.130 54 E HA -0.249 nan 4.350 nan 0.000 0.196 54 E C -0.528 176.078 176.600 0.010 0.000 0.998 54 E CA 1.621 58.028 56.400 0.012 0.000 0.806 54 E CB 0.174 29.874 29.700 -0.000 0.000 0.738 54 E HN 0.427 8.808 8.360 0.034 0.000 0.459 55 S N -2.950 112.758 115.700 0.015 0.000 2.638 55 S HA 0.155 nan 4.470 nan 0.000 0.274 55 S C -0.216 174.400 174.600 0.026 0.000 1.157 55 S CA -1.532 56.677 58.200 0.015 0.000 0.826 55 S CB 3.179 66.383 63.200 0.008 0.000 1.139 55 S HN -0.688 7.626 8.310 0.020 0.008 0.474 56 E N 0.765 120.979 120.200 0.023 0.000 2.204 56 E HA -0.212 nan 4.350 nan 0.000 0.194 56 E C 1.294 177.915 176.600 0.036 0.000 0.989 56 E CA 2.780 59.194 56.400 0.024 0.000 0.824 56 E CB -0.102 29.604 29.700 0.010 0.000 0.756 56 E HN 0.615 8.986 8.360 0.017 0.000 0.477 57 E N -2.242 117.981 120.200 0.038 0.000 2.418 57 E HA -0.131 nan 4.350 nan 0.000 0.197 57 E C 1.206 177.861 176.600 0.092 0.000 1.026 57 E CA 1.800 58.233 56.400 0.055 0.000 0.862 57 E CB -1.020 28.707 29.700 0.045 0.000 0.799 57 E HN 0.599 8.951 8.360 0.029 0.026 0.518 58 c N -1.651 117.005 118.600 0.094 0.000 2.791 58 c HA 0.200 nan 4.570 nan 0.000 0.270 58 c C -0.434 173.806 174.090 0.250 0.000 1.257 58 c CA 0.426 56.859 56.329 0.173 0.000 1.699 58 c CB -0.615 41.934 42.510 0.064 0.000 1.904 58 c HN -0.624 7.484 8.230 0.065 0.161 0.603 59 V N 3.591 123.588 119.914 0.138 0.000 2.432 59 V HA 0.136 nan 4.120 nan 0.000 0.271 59 V C -1.876 174.262 176.094 0.073 0.000 1.046 59 V CA 1.041 63.398 62.300 0.094 0.000 0.945 59 V CB -0.042 31.811 31.823 0.051 0.000 0.992 59 V HN -0.453 7.625 8.190 0.102 0.173 0.471 60 M N 3.338 122.959 119.600 0.034 0.000 2.918 60 M HA 0.356 nan 4.480 nan 0.000 0.272 60 M C -1.738 174.525 176.300 -0.061 0.000 1.082 60 M CA 0.016 55.312 55.300 -0.006 0.000 0.799 60 M CB 1.896 34.499 32.600 0.006 0.000 1.659 60 M HN -0.057 8.247 8.290 0.022 0.000 0.533 61 Q N 0.422 120.187 119.800 -0.059 0.000 2.364 61 Q HA 0.101 nan 4.340 nan 0.000 0.267 61 Q C 1.946 177.868 176.000 -0.130 0.000 0.999 61 Q CA -0.002 55.756 55.803 -0.074 0.000 0.886 61 Q CB 0.719 29.426 28.738 -0.052 0.000 1.243 61 Q HN 0.502 8.748 8.270 -0.040 0.000 0.415 62 V N 0.881 120.710 119.914 -0.141 0.000 2.688 62 V HA -0.343 nan 4.120 nan 0.000 0.256 62 V C 1.262 177.268 176.094 -0.146 0.000 1.084 62 V CA 2.562 64.749 62.300 -0.188 0.000 1.103 62 V CB -0.811 30.930 31.823 -0.137 0.000 0.688 62 V HN 0.574 8.699 8.190 -0.108 0.000 0.480 63 S N 1.987 117.631 115.700 -0.095 0.000 2.461 63 S HA -0.116 nan 4.470 nan 0.000 0.228 63 S C 0.654 175.219 174.600 -0.058 0.000 1.005 63 S CA 2.010 60.172 58.200 -0.063 0.000 0.942 63 S CB -0.331 62.842 63.200 -0.044 0.000 0.776 63 S HN 0.176 8.398 8.310 -0.084 0.038 0.514 64 A N 0.338 123.115 122.820 -0.072 0.000 2.218 64 A HA 0.061 nan 4.320 nan 0.000 0.209 64 A C -0.552 177.008 177.584 -0.039 0.000 1.168 64 A CA -0.242 51.770 52.037 -0.042 0.000 0.804 64 A CB 0.421 19.403 19.000 -0.029 0.000 0.834 64 A HN -0.105 7.822 8.150 -0.093 0.168 0.482 65 R N -0.503 119.925 120.500 -0.120 0.000 2.522 65 R HA -0.182 nan 4.340 nan 0.000 0.284 65 R C -0.797 175.540 176.300 0.062 0.000 1.032 65 R CA 0.334 56.361 56.100 -0.122 0.000 1.049 65 R CB 0.290 30.365 30.300 -0.374 0.000 0.956 65 R HN -0.863 7.142 8.270 -0.164 0.166 0.422 66 K N 4.857 125.389 120.400 0.221 0.000 2.293 66 K HA 0.072 nan 4.320 nan 0.000 0.267 66 K C -0.859 175.954 176.600 0.356 0.000 1.010 66 K CA -1.408 55.056 56.287 0.295 0.000 0.875 66 K CB 1.249 33.968 32.500 0.365 0.000 1.106 66 K HN 0.307 8.743 8.250 0.310 0.000 0.450 67 N N 5.713 124.551 118.700 0.230 0.000 2.365 67 N HA -0.207 nan 4.740 nan 0.000 0.265 67 N C -0.294 175.273 175.510 0.094 0.000 1.288 67 N CA 1.550 54.686 53.050 0.144 0.000 0.869 67 N CB 0.170 38.722 38.487 0.110 0.000 1.071 67 N HN 0.459 8.950 8.380 0.185 0.000 0.480 68 c N 6.266 124.730 118.600 -0.227 0.000 3.183 68 c HA 0.503 nan 4.570 nan 0.000 0.285 68 c C -1.104 172.848 174.090 -0.231 0.000 1.313 68 c CA -2.052 53.909 56.329 -0.613 0.000 1.711 68 c CB 0.924 42.627 42.510 -1.345 0.000 2.135 68 c HN 0.728 8.767 8.230 -0.153 0.100 0.651 69 G N -0.216 108.517 108.800 -0.113 0.000 3.291 69 G HA2 0.536 nan 3.960 nan 0.000 0.173 69 G HA3 0.536 nan 3.960 nan 0.000 0.173 69 G C -2.650 172.261 174.900 0.018 0.000 1.099 69 G CA -0.442 44.581 45.100 -0.129 0.000 0.794 69 G HN -0.152 8.348 8.290 -0.075 -0.255 0.651 70 Y N -6.404 113.907 120.300 0.018 0.000 2.656 70 Y HA 0.347 nan 4.550 nan 0.000 0.334 70 Y C -2.722 173.168 175.900 -0.017 0.000 1.179 70 Y CA -2.937 55.164 58.100 0.001 0.000 1.050 70 Y CB -1.004 37.460 38.460 0.006 0.000 1.308 70 Y HN -0.267 7.622 8.280 -0.651 0.000 0.456 71 P HA -0.131 nan 4.420 nan 0.000 0.258 71 P C -0.254 177.109 177.300 0.105 0.000 1.187 71 P CA 1.571 64.685 63.100 0.023 0.000 0.767 71 P CB -0.255 31.456 31.700 0.018 0.000 0.770 72 G N 3.017 111.819 108.800 0.003 0.000 2.175 72 G HA2 -0.337 nan 3.960 nan 0.000 0.244 72 G HA3 -0.337 nan 3.960 nan 0.000 0.244 72 G C -0.616 174.332 174.900 0.079 0.000 0.982 72 G CA -0.497 44.649 45.100 0.077 0.000 0.641 72 G HN 0.374 8.604 8.290 -0.099 0.000 0.527 73 I N 0.484 120.963 120.570 -0.151 0.000 2.775 73 I HA -0.139 nan 4.170 nan 0.000 0.290 73 I C -0.166 175.931 176.117 -0.034 0.000 1.203 73 I CA 0.839 61.928 61.300 -0.351 0.000 1.433 73 I CB 0.658 38.173 38.000 -0.808 0.000 1.354 73 I HN -0.293 7.725 8.210 -0.236 0.050 0.579 74 S N 7.732 123.399 115.700 -0.055 0.000 2.632 74 S HA 0.312 nan 4.470 nan 0.000 0.267 74 S C -0.783 173.625 174.600 -0.320 0.000 1.276 74 S CA -2.530 55.596 58.200 -0.123 0.000 0.998 74 S CB 0.886 64.037 63.200 -0.081 0.000 0.953 74 S HN 0.044 8.335 8.310 -0.031 0.000 0.547 75 P HA -0.176 nan 4.420 nan 0.000 0.215 75 P C 1.220 178.296 177.300 -0.373 0.000 1.157 75 P CA 2.649 65.216 63.100 -0.888 0.000 0.863 75 P CB -0.473 30.711 31.700 -0.861 0.000 0.787 76 E N -3.242 116.812 120.200 -0.243 0.000 2.106 76 E HA -0.275 nan 4.350 nan 0.000 0.192 76 E C 2.346 178.891 176.600 -0.093 0.000 0.984 76 E CA 3.068 59.386 56.400 -0.138 0.000 0.806 76 E CB -1.440 28.200 29.700 -0.099 0.000 0.750 76 E HN 0.529 8.736 8.360 -0.254 0.000 0.458 77 D N 0.919 121.272 120.400 -0.079 0.000 2.178 77 D HA -0.119 nan 4.640 nan 0.000 0.202 77 D C 2.140 178.414 176.300 -0.044 0.000 0.974 77 D CA 2.753 56.737 54.000 -0.027 0.000 0.841 77 D CB -0.258 40.560 40.800 0.029 0.000 0.953 77 D HN -0.075 8.237 8.370 -0.098 0.000 0.478 78 c N 0.241 118.789 118.600 -0.086 0.000 2.446 78 c HA -0.192 nan 4.570 nan 0.000 0.277 78 c C 1.558 175.600 174.090 -0.080 0.000 1.275 78 c CA 2.730 59.014 56.329 -0.075 0.000 1.727 78 c CB -1.543 40.977 42.510 0.016 0.000 2.010 78 c HN -0.144 7.914 8.230 -0.123 0.098 0.486 79 A N -0.553 122.217 122.820 -0.084 0.000 1.933 79 A HA -0.307 nan 4.320 nan 0.000 0.218 79 A C 2.208 179.764 177.584 -0.047 0.000 1.175 79 A CA 3.013 55.008 52.037 -0.071 0.000 0.628 79 A CB -0.785 18.171 19.000 -0.073 0.000 0.814 79 A HN 0.274 8.291 8.150 -0.107 0.068 0.444 80 A N -0.995 121.804 122.820 -0.036 0.000 1.972 80 A HA -0.232 nan 4.320 nan 0.000 0.219 80 A C 1.516 179.099 177.584 -0.001 0.000 1.169 80 A CA 2.431 54.460 52.037 -0.013 0.000 0.635 80 A CB -0.457 18.540 19.000 -0.004 0.000 0.810 80 A HN -0.027 8.097 8.150 -0.044 0.000 0.446 81 R N -3.481 117.015 120.500 -0.008 0.000 2.323 81 R HA -0.099 nan 4.340 nan 0.000 0.198 81 R C -0.275 176.029 176.300 0.006 0.000 0.988 81 R CA -0.494 55.611 56.100 0.007 0.000 1.041 81 R CB -0.043 30.247 30.300 -0.017 0.000 0.926 81 R HN -0.426 7.721 8.270 -0.024 0.109 0.476 82 N N -2.257 116.436 118.700 -0.012 0.000 2.783 82 N HA -0.421 nan 4.740 nan 0.000 0.247 82 N C -1.208 174.278 175.510 -0.040 0.000 1.089 82 N CA 0.975 54.022 53.050 -0.005 0.000 0.690 82 N CB -1.361 37.151 38.487 0.041 0.000 0.991 82 N HN -0.287 7.860 8.380 -0.021 0.221 0.552 83 c N -3.230 115.299 118.600 -0.120 0.000 2.771 83 c HA 0.374 nan 4.570 nan 0.000 0.333 83 c C -0.165 173.755 174.090 -0.284 0.000 1.267 83 c CA -1.005 55.182 56.329 -0.238 0.000 1.721 83 c CB 3.416 45.705 42.510 -0.368 0.000 2.222 83 c HN -0.599 7.567 8.230 -0.107 0.000 0.485 84 c N 0.707 118.984 118.600 -0.538 0.000 2.401 84 c HA 0.457 nan 4.570 nan 0.000 0.365 84 c C -1.493 172.207 174.090 -0.650 0.000 1.250 84 c CA -0.834 55.075 56.329 -0.699 0.000 2.131 84 c CB -0.023 41.709 42.510 -1.297 0.000 2.445 84 c HN 0.978 8.715 8.230 -0.646 0.105 0.550 85 F N 4.613 124.325 119.950 -0.397 0.000 2.507 85 F HA 0.506 nan 4.527 nan 0.000 0.325 85 F C -2.502 173.275 175.800 -0.038 0.000 1.116 85 F CA -1.053 56.843 58.000 -0.173 0.000 0.930 85 F CB 3.349 42.278 39.000 -0.118 0.000 1.146 85 F HN 0.345 8.942 8.300 -0.066 -0.337 0.447 86 S N 4.600 119.933 115.700 -0.611 0.000 2.652 86 S HA 0.328 nan 4.470 nan 0.000 0.273 86 S C -1.693 172.332 174.600 -0.958 0.000 1.172 86 S CA -0.750 57.176 58.200 -0.456 0.000 1.009 86 S CB 1.888 65.069 63.200 -0.031 0.000 1.094 86 S HN 0.823 8.523 8.310 -0.826 0.115 0.471 87 D N 4.092 123.812 120.400 -1.133 0.000 2.501 87 D HA 0.081 nan 4.640 nan 0.000 0.226 87 D C 0.260 175.832 176.300 -1.213 0.000 1.198 87 D CA -0.409 52.410 54.000 -1.968 0.000 0.830 87 D CB -0.774 38.982 40.800 -1.740 0.000 1.014 87 D HN -0.045 7.902 8.370 -0.705 0.000 0.496 88 T N -4.151 110.022 114.554 -0.636 0.000 3.054 88 T HA -0.028 nan 4.350 nan 0.000 0.259 88 T C 0.423 175.015 174.700 -0.180 0.000 1.092 88 T CA 0.960 62.870 62.100 -0.316 0.000 1.121 88 T CB 0.358 69.111 68.868 -0.192 0.000 0.912 88 T HN 0.088 7.913 8.240 -0.577 0.069 0.489 89 I N 3.399 123.875 120.570 -0.158 0.000 2.474 89 I HA 0.530 nan 4.170 nan 0.000 0.294 89 I C -2.094 174.123 176.117 0.167 0.000 1.005 89 I CA -3.646 57.649 61.300 -0.009 0.000 1.113 89 I CB 2.832 40.812 38.000 -0.032 0.000 1.289 89 I HN -0.485 7.560 8.210 -0.274 0.000 0.436 90 P HA 0.168 nan 4.420 nan 0.000 0.276 90 P C -1.342 176.035 177.300 0.128 0.000 1.261 90 P CA -0.323 62.903 63.100 0.209 0.000 0.800 90 P CB 0.378 32.152 31.700 0.123 0.000 1.066 91 E N -5.850 114.389 120.200 0.065 0.000 2.971 91 E HA -0.382 nan 4.350 nan 0.000 0.271 91 E C -1.187 175.416 176.600 0.004 0.000 1.053 91 E CA 0.517 56.919 56.400 0.004 0.000 0.817 91 E CB -1.499 28.203 29.700 0.003 0.000 1.410 91 E HN 0.534 8.922 8.360 0.048 0.000 0.445 92 V N -7.783 112.161 119.914 0.050 0.000 2.914 92 V HA 0.504 nan 4.120 nan 0.000 0.314 92 V C -2.676 173.464 176.094 0.078 0.000 1.084 92 V CA -3.599 58.723 62.300 0.035 0.000 0.963 92 V CB 1.710 33.536 31.823 0.005 0.000 1.025 92 V HN -0.556 7.649 8.190 0.129 0.062 0.432 93 P HA 0.097 nan 4.420 nan 0.000 0.264 93 P C 0.055 177.520 177.300 0.276 0.000 1.193 93 P CA -0.115 63.039 63.100 0.089 0.000 0.763 93 P CB 0.933 32.690 31.700 0.096 0.000 0.810 94 W N 1.890 123.131 121.300 -0.098 0.000 2.770 94 W HA 0.044 nan 4.660 nan 0.000 0.256 94 W C -0.347 176.017 176.519 -0.258 0.000 1.291 94 W CA -0.879 56.300 57.345 -0.277 0.000 1.396 94 W CB 0.091 29.295 29.460 -0.427 0.000 1.114 94 W HN 0.089 8.355 8.180 0.143 0.000 0.637 95 c N -0.697 118.000 118.600 0.162 0.000 2.322 95 c HA 0.802 nan 4.570 nan 0.000 0.324 95 c C -1.930 172.170 174.090 0.016 0.000 1.249 95 c CA -2.007 54.342 56.329 0.034 0.000 1.453 95 c CB -0.291 42.225 42.510 0.011 0.000 2.145 95 c HN -0.503 7.792 8.230 0.160 0.031 0.466 96 F N 3.808 123.668 119.950 -0.150 0.000 2.613 96 F HA 0.862 nan 4.527 nan 0.000 0.314 96 F C -2.544 173.132 175.800 -0.207 0.000 1.075 96 F CA -3.554 54.339 58.000 -0.180 0.000 0.945 96 F CB 2.241 41.218 39.000 -0.038 0.000 1.310 96 F HN 1.000 8.721 8.300 -0.778 0.112 0.467 97 F N 1.211 121.258 119.950 0.162 0.000 2.484 97 F HA 0.179 nan 4.527 nan 0.000 0.360 97 F C -1.010 174.854 175.800 0.108 0.000 1.101 97 F CA -0.442 57.605 58.000 0.077 0.000 1.251 97 F CB -0.556 38.496 39.000 0.088 0.000 1.132 97 F HN -0.128 8.326 8.300 0.257 0.000 0.570 98 P HA 0.155 nan 4.420 nan 0.000 0.275 98 P C -2.079 175.325 177.300 0.172 0.000 1.266 98 P CA -0.818 62.371 63.100 0.148 0.000 0.793 98 P CB 0.910 32.653 31.700 0.072 0.000 1.074 99 M N 0.214 119.891 119.600 0.129 0.000 2.213 99 M HA 0.296 nan 4.480 nan 0.000 0.286 99 M C -1.143 175.196 176.300 0.065 0.000 1.008 99 M CA -0.497 54.862 55.300 0.098 0.000 0.937 99 M CB 3.546 36.208 32.600 0.103 0.000 1.600 99 M HN 0.504 8.741 8.290 0.117 0.123 0.450 100 S N 4.746 120.475 115.700 0.048 0.000 2.558 100 S HA 0.052 nan 4.470 nan 0.000 0.291 100 S C 1.260 175.877 174.600 0.029 0.000 1.306 100 S CA 0.154 58.374 58.200 0.034 0.000 1.056 100 S CB 0.418 63.633 63.200 0.025 0.000 0.836 100 S HN 0.254 8.592 8.310 0.047 0.000 0.504 101 V N -2.933 116.994 119.914 0.021 0.000 3.623 101 V HA 0.068 nan 4.120 nan 0.000 0.274 101 V C 1.139 177.239 176.094 0.010 0.000 1.244 101 V CA 0.442 62.748 62.300 0.011 0.000 1.182 101 V CB -1.501 30.323 31.823 0.001 0.000 0.925 101 V HN 0.763 8.965 8.190 0.020 0.000 0.462 102 E N 2.123 122.332 120.200 0.016 0.000 2.118 102 E HA -0.370 nan 4.350 nan 0.000 0.195 102 E C 0.855 177.473 176.600 0.029 0.000 0.992 102 E CA 2.488 58.899 56.400 0.017 0.000 0.804 102 E CB -0.986 28.723 29.700 0.015 0.000 0.741 102 E HN 0.430 8.718 8.360 0.017 0.082 0.458 103 D N -2.790 117.632 120.400 0.037 0.000 2.269 103 D HA -0.109 nan 4.640 nan 0.000 0.208 103 D C -0.284 176.093 176.300 0.128 0.000 0.963 103 D CA 0.194 54.235 54.000 0.068 0.000 0.864 103 D CB -0.009 40.825 40.800 0.057 0.000 0.936 103 D HN 0.264 8.631 8.370 0.030 0.021 0.505 104 c N 0.646 119.277 118.600 0.050 0.000 2.662 104 c HA -0.025 nan 4.570 nan 0.000 0.420 104 c C -0.381 173.707 174.090 -0.003 0.000 1.314 104 c CA 0.506 56.817 56.329 -0.029 0.000 1.963 104 c CB -1.201 41.250 42.510 -0.099 0.000 2.686 104 c HN -0.291 7.806 8.230 0.023 0.147 0.609 105 H N 1.566 120.535 119.070 -0.169 0.000 2.967 105 H HA 0.125 nan 4.556 nan 0.000 0.318 105 H C -2.838 172.353 175.328 -0.229 0.000 1.375 105 H CA -1.378 54.569 56.048 -0.169 0.000 1.132 105 H CB 0.738 30.479 29.762 -0.035 0.000 1.848 105 H HN -0.105 7.858 8.280 -0.529 0.000 0.524 106 Y N 0.000 120.368 120.300 0.113 0.000 2.660 106 Y HA 0.000 nan 4.550 nan 0.000 0.201 106 Y CA 0.000 58.169 58.100 0.114 0.000 1.940 106 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 106 Y HN 0.000 8.439 8.280 0.265 0.000 0.758