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 3o3e_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 3.825 124.387 120.570 -0.012 0.000 2.752 1 I HA -0.015 4.158 4.170 0.005 0.000 0.289 1 I C -0.192 175.965 176.117 0.066 0.000 1.197 1 I CA 0.870 62.163 61.300 -0.011 0.000 1.432 1 I CB 0.296 38.231 38.000 -0.108 0.000 1.359 1 I HN 0.558 nan 8.210 nan 0.000 0.571 2 Q N 6.977 126.838 119.800 0.102 0.000 2.305 2 Q HA 0.572 4.915 4.340 0.005 0.000 0.271 2 Q C -1.156 174.964 176.000 0.199 0.000 1.046 2 Q CA -0.918 55.002 55.803 0.194 0.000 0.798 2 Q CB 2.821 31.657 28.738 0.162 0.000 1.286 2 Q HN 0.544 nan 8.270 nan 0.000 0.435 3 R N 0.888 121.561 120.500 0.288 0.000 2.621 3 R HA 0.483 4.826 4.340 0.005 0.000 0.292 3 R C -0.840 175.581 176.300 0.202 0.000 0.969 3 R CA -0.694 55.536 56.100 0.216 0.000 0.887 3 R CB 2.071 32.489 30.300 0.198 0.000 1.180 3 R HN 0.448 nan 8.270 nan 0.000 0.450 4 T N 5.030 119.658 114.554 0.123 0.000 2.851 4 T HA 0.173 4.527 4.350 0.005 0.000 0.298 4 T C -2.121 172.585 174.700 0.011 0.000 0.977 4 T CA -1.123 61.008 62.100 0.050 0.000 1.126 4 T CB 0.772 69.676 68.868 0.060 0.000 0.916 4 T HN 0.331 nan 8.240 nan 0.000 0.529 5 P HA 0.208 nan 4.420 nan 0.000 0.267 5 P C -0.669 176.624 177.300 -0.010 0.000 1.205 5 P CA -0.453 62.609 63.100 -0.063 0.000 0.765 5 P CB 0.588 32.084 31.700 -0.339 0.000 0.828 6 K N 3.514 123.939 120.400 0.041 0.000 2.234 6 K HA 0.486 4.809 4.320 0.005 0.000 0.277 6 K C -0.083 176.539 176.600 0.036 0.000 1.038 6 K CA -0.345 55.967 56.287 0.042 0.000 0.888 6 K CB 0.343 32.880 32.500 0.061 0.000 1.091 6 K HN 0.411 nan 8.250 nan 0.000 0.467 7 I N 3.003 123.600 120.570 0.046 0.000 2.433 7 I HA 0.309 4.482 4.170 0.005 0.000 0.292 7 I C -0.342 175.854 176.117 0.132 0.000 1.001 7 I CA -0.671 60.667 61.300 0.062 0.000 1.119 7 I CB 1.713 39.728 38.000 0.024 0.000 1.289 7 I HN 0.314 nan 8.210 nan 0.000 0.438 8 Q N 5.295 125.231 119.800 0.226 0.000 2.323 8 Q HA 0.657 5.000 4.340 0.005 0.000 0.271 8 Q C -1.470 174.795 176.000 0.442 0.000 1.048 8 Q CA -0.870 55.116 55.803 0.306 0.000 0.792 8 Q CB 3.537 32.457 28.738 0.304 0.000 1.280 8 Q HN 0.405 nan 8.270 nan 0.000 0.441 9 V N 3.129 123.293 119.914 0.416 0.000 2.487 9 V HA 0.672 4.795 4.120 0.005 0.000 0.298 9 V C -1.111 175.299 176.094 0.525 0.000 1.028 9 V CA -0.783 61.721 62.300 0.340 0.000 0.860 9 V CB 0.507 32.478 31.823 0.247 0.000 0.991 9 V HN 0.775 nan 8.190 nan 0.000 0.427 10 Y N 1.489 121.883 120.300 0.157 0.000 2.662 10 Y HA 0.724 5.278 4.550 0.006 0.000 0.334 10 Y C -0.396 175.540 175.900 0.060 0.000 1.185 10 Y CA -1.221 57.033 58.100 0.258 0.000 1.074 10 Y CB 0.800 39.382 38.460 0.203 0.000 1.330 10 Y HN 0.591 nan 8.280 nan 0.000 0.458 11 S N 1.575 117.454 115.700 0.299 0.000 2.617 11 S HA 0.440 4.913 4.470 0.005 0.000 0.283 11 S C 0.869 175.572 174.600 0.172 0.000 1.189 11 S CA -0.463 57.820 58.200 0.139 0.000 1.036 11 S CB 2.151 65.568 63.200 0.362 0.000 1.014 11 S HN 1.042 nan 8.310 nan 0.000 0.522 12 R N 0.758 121.277 120.500 0.032 0.000 2.083 12 R HA -0.089 4.254 4.340 0.005 0.000 0.237 12 R C 0.130 176.308 176.300 -0.202 0.000 1.137 12 R CA 1.354 57.370 56.100 -0.140 0.000 0.951 12 R CB -0.229 29.857 30.300 -0.357 0.000 0.851 12 R HN 0.785 nan 8.270 nan 0.000 0.434 13 H N -0.546 118.632 119.070 0.179 0.000 2.616 13 H HA 0.348 4.907 4.556 0.006 0.000 0.353 13 H C -2.283 173.148 175.328 0.173 0.000 1.170 13 H CA -3.005 53.130 56.048 0.144 0.000 1.212 13 H CB 0.920 30.750 29.762 0.113 0.000 1.653 13 H HN 0.050 nan 8.280 nan 0.000 0.537 14 P HA 0.029 nan 4.420 nan 0.000 0.262 14 P C -0.533 176.897 177.300 0.216 0.000 1.182 14 P CA 0.116 63.343 63.100 0.213 0.000 0.761 14 P CB 0.254 32.040 31.700 0.143 0.000 0.795 15 A N 3.175 126.149 122.820 0.258 0.000 2.388 15 A HA 0.348 4.671 4.320 0.005 0.000 0.257 15 A C 0.190 177.860 177.584 0.143 0.000 1.095 15 A CA -0.016 52.175 52.037 0.257 0.000 0.791 15 A CB 0.013 19.307 19.000 0.490 0.000 1.029 15 A HN 0.602 nan 8.150 nan 0.000 0.489 16 E N 2.619 122.867 120.200 0.081 0.000 2.287 16 E HA 0.165 4.519 4.350 0.005 0.000 0.274 16 E C -1.227 175.382 176.600 0.015 0.000 0.896 16 E CA -0.841 55.587 56.400 0.046 0.000 0.788 16 E CB 0.795 30.513 29.700 0.030 0.000 1.244 16 E HN 0.687 nan 8.360 nan 0.000 0.408 17 N N 2.296 121.013 118.700 0.028 0.000 2.359 17 N HA 0.087 4.831 4.740 0.005 0.000 0.261 17 N C 0.915 176.419 175.510 -0.009 0.000 1.267 17 N CA 1.878 54.938 53.050 0.017 0.000 0.864 17 N CB 0.896 39.403 38.487 0.033 0.000 1.063 17 N HN 0.897 nan 8.380 nan 0.000 0.474 18 G N 1.127 109.907 108.800 -0.033 0.000 2.194 18 G HA2 -0.291 3.672 3.960 0.005 0.000 0.236 18 G HA3 -0.291 3.672 3.960 0.005 0.000 0.236 18 G C 0.224 175.092 174.900 -0.054 0.000 0.987 18 G CA 0.386 45.464 45.100 -0.036 0.000 0.635 18 G HN 0.653 nan 8.290 nan 0.000 0.520 19 K N 1.774 122.132 120.400 -0.070 0.000 2.265 19 K HA 0.610 4.933 4.320 0.005 0.000 0.267 19 K C 0.940 177.467 176.600 -0.120 0.000 0.994 19 K CA 0.187 56.432 56.287 -0.069 0.000 0.860 19 K CB 0.965 33.442 32.500 -0.039 0.000 1.099 19 K HN 0.475 nan 8.250 nan 0.000 0.448 20 S N 3.488 119.124 115.700 -0.106 0.000 2.573 20 S HA 0.213 4.687 4.470 0.005 0.000 0.277 20 S C 0.067 174.615 174.600 -0.088 0.000 1.346 20 S CA -0.355 57.756 58.200 -0.148 0.000 1.034 20 S CB 0.601 63.733 63.200 -0.113 0.000 0.879 20 S HN 0.805 nan 8.310 nan 0.000 0.528 21 N N -0.232 118.384 118.700 -0.138 0.000 3.378 21 N HA 0.502 5.245 4.740 0.005 0.000 0.294 21 N C -2.241 173.303 175.510 0.056 0.000 1.544 21 N CA -0.705 52.389 53.050 0.072 0.000 0.872 21 N CB 0.944 39.396 38.487 -0.059 0.000 1.670 21 N HN 0.608 nan 8.380 nan 0.000 0.551 22 F N 0.904 120.972 119.950 0.196 0.000 2.547 22 F HA 0.505 5.035 4.527 0.005 0.000 0.316 22 F C -0.196 175.558 175.800 -0.077 0.000 1.121 22 F CA -0.714 57.348 58.000 0.104 0.000 0.911 22 F CB 1.632 40.617 39.000 -0.025 0.000 1.179 22 F HN 0.241 nan 8.300 nan 0.000 0.443 23 L N 5.094 126.111 121.223 -0.344 0.000 2.275 23 L HA 0.539 4.882 4.340 0.005 0.000 0.288 23 L C -0.929 175.662 176.870 -0.464 0.000 1.046 23 L CA -0.107 54.194 54.840 -0.897 0.000 0.805 23 L CB 0.377 41.419 42.059 -1.695 0.000 1.193 23 L HN 0.459 nan 8.230 nan 0.000 0.426 24 N N 3.572 121.944 118.700 -0.546 0.000 2.314 24 N HA 0.437 5.180 4.740 0.005 0.000 0.304 24 N C -1.535 173.757 175.510 -0.363 0.000 1.073 24 N CA -0.341 52.432 53.050 -0.461 0.000 0.822 24 N CB 1.974 39.886 38.487 -0.958 0.000 1.280 24 N HN 0.636 nan 8.380 nan 0.000 0.489 25 c N 3.403 121.982 118.600 -0.035 0.000 2.344 25 c HA 0.440 5.014 4.570 0.005 0.000 0.326 25 c C -1.069 173.216 174.090 0.326 0.000 1.201 25 c CA -0.738 55.660 56.329 0.115 0.000 1.410 25 c CB -1.241 41.302 42.510 0.056 0.000 2.070 25 c HN 0.667 nan 8.230 nan 0.000 0.445 26 Y N 6.467 126.936 120.300 0.282 0.000 2.335 26 Y HA 0.589 5.142 4.550 0.004 0.000 0.339 26 Y C -0.087 175.974 175.900 0.269 0.000 0.987 26 Y CA -0.588 57.710 58.100 0.330 0.000 1.140 26 Y CB 1.358 40.063 38.460 0.407 0.000 1.173 26 Y HN 0.669 nan 8.280 nan 0.000 0.486 27 V N 3.736 123.591 119.914 -0.099 0.000 2.417 27 V HA 0.897 5.020 4.120 0.005 0.000 0.291 27 V C -0.485 175.555 176.094 -0.090 0.000 1.024 27 V CA -0.345 61.896 62.300 -0.097 0.000 0.861 27 V CB 0.728 32.473 31.823 -0.130 0.000 0.985 27 V HN 0.822 nan 8.190 nan 0.000 0.436 28 S N 2.126 117.814 115.700 -0.020 0.000 2.661 28 S HA 0.888 5.362 4.470 0.005 0.000 0.285 28 S C 0.647 175.375 174.600 0.212 0.000 1.138 28 S CA -0.056 58.180 58.200 0.060 0.000 0.855 28 S CB 1.421 64.525 63.200 -0.159 0.000 1.136 28 S HN 2.638 nan 8.310 nan 0.000 0.484 29 G N 0.300 109.189 108.800 0.149 0.000 2.143 29 G HA2 -0.177 3.787 3.960 0.005 0.000 0.248 29 G HA3 -0.177 3.787 3.960 0.005 0.000 0.248 29 G C -0.252 174.749 174.900 0.167 0.000 0.991 29 G CA 0.463 45.637 45.100 0.123 0.000 0.689 29 G HN 1.620 nan 8.290 nan 0.000 0.522 30 F N -0.593 119.418 119.950 0.101 0.000 2.440 30 F HA 0.916 5.446 4.527 0.004 0.000 0.328 30 F C 0.045 176.027 175.800 0.304 0.000 1.070 30 F CA -1.835 56.203 58.000 0.063 0.000 1.011 30 F CB 1.477 40.350 39.000 -0.212 0.000 1.226 30 F HN 0.173 nan 8.300 nan 0.000 0.491 31 H N 1.582 120.921 119.070 0.448 0.000 3.129 31 H HA 0.301 4.860 4.556 0.005 0.000 0.342 31 H C -3.010 172.616 175.328 0.496 0.000 1.092 31 H CA -1.366 54.961 56.048 0.464 0.000 1.310 31 H CB 3.043 32.933 29.762 0.214 0.000 1.932 31 H HN 0.497 nan 8.280 nan 0.000 0.507 32 P HA 0.047 nan 4.420 nan 0.000 0.286 32 P C 0.593 178.011 177.300 0.197 0.000 1.293 32 P CA -0.154 63.081 63.100 0.225 0.000 0.770 32 P CB 0.958 32.741 31.700 0.138 0.000 1.206 33 S N -2.893 112.676 115.700 -0.218 0.000 2.501 33 S HA -0.018 4.455 4.470 0.005 0.000 0.220 33 S C 0.768 175.365 174.600 -0.006 0.000 0.997 33 S CA 0.110 58.049 58.200 -0.434 0.000 0.919 33 S CB -0.790 61.622 63.200 -1.314 0.000 0.778 33 S HN 0.396 nan 8.310 nan 0.000 0.523 34 D N 1.711 122.096 120.400 -0.025 0.000 2.451 34 D HA 0.264 4.907 4.640 0.005 0.000 0.254 34 D C -0.553 175.758 176.300 0.019 0.000 1.204 34 D CA 0.514 54.496 54.000 -0.030 0.000 0.896 34 D CB 0.082 40.840 40.800 -0.070 0.000 1.136 34 D HN 0.469 nan 8.370 nan 0.000 0.499 35 I N 2.122 122.675 120.570 -0.028 0.000 2.918 35 I HA 0.230 4.403 4.170 0.005 0.000 0.301 35 I C -1.312 174.720 176.117 -0.142 0.000 1.312 35 I CA -0.676 60.565 61.300 -0.099 0.000 1.007 35 I CB 1.858 39.653 38.000 -0.343 0.000 1.281 35 I HN 0.201 nan 8.210 nan 0.000 0.440 36 E N 5.660 125.756 120.200 -0.173 0.000 2.176 36 E HA 0.592 4.945 4.350 0.005 0.000 0.267 36 E C -1.558 174.865 176.600 -0.294 0.000 0.893 36 E CA -0.758 55.529 56.400 -0.187 0.000 0.761 36 E CB 2.807 32.431 29.700 -0.128 0.000 1.133 36 E HN 0.253 nan 8.360 nan 0.000 0.409 37 V N 3.273 122.917 119.914 -0.451 0.000 2.525 37 V HA 0.334 4.457 4.120 0.005 0.000 0.299 37 V C -0.737 175.049 176.094 -0.512 0.000 1.034 37 V CA -0.863 61.052 62.300 -0.641 0.000 0.863 37 V CB 1.967 32.995 31.823 -1.325 0.000 0.999 37 V HN 0.677 nan 8.190 nan 0.000 0.423 38 D N 3.816 124.041 120.400 -0.291 0.000 2.619 38 D HA 0.559 5.202 4.640 0.005 0.000 0.241 38 D C -0.749 175.483 176.300 -0.113 0.000 1.087 38 D CA -0.381 53.522 54.000 -0.162 0.000 0.851 38 D CB 3.094 43.835 40.800 -0.098 0.000 1.474 38 D HN 0.313 nan 8.370 nan 0.000 0.478 39 L N 1.955 123.141 121.223 -0.063 0.000 2.312 39 L HA 0.426 4.769 4.340 0.005 0.000 0.281 39 L C -0.143 176.723 176.870 -0.007 0.000 1.070 39 L CA -0.526 54.290 54.840 -0.039 0.000 0.805 39 L CB 0.820 42.849 42.059 -0.050 0.000 1.174 39 L HN 0.129 nan 8.230 nan 0.000 0.434 40 L N 3.753 124.987 121.223 0.018 0.000 2.334 40 L HA 0.567 4.910 4.340 0.005 0.000 0.273 40 L C -0.284 176.608 176.870 0.036 0.000 1.013 40 L CA -0.712 54.139 54.840 0.019 0.000 0.816 40 L CB 1.827 43.887 42.059 0.001 0.000 1.278 40 L HN 0.503 nan 8.230 nan 0.000 0.431 41 K N 2.895 123.274 120.400 -0.035 0.000 2.535 41 K HA 0.255 4.579 4.320 0.005 0.000 0.253 41 K C -0.608 175.889 176.600 -0.171 0.000 0.953 41 K CA -0.485 55.679 56.287 -0.204 0.000 0.863 41 K CB 0.684 33.132 32.500 -0.088 0.000 1.111 41 K HN 0.687 nan 8.250 nan 0.000 0.431 42 N N 3.184 121.759 118.700 -0.209 0.000 2.727 42 N HA -0.228 4.515 4.740 0.005 0.000 0.249 42 N C 0.559 176.031 175.510 -0.063 0.000 1.048 42 N CA 1.523 54.503 53.050 -0.116 0.000 0.714 42 N CB -1.225 37.200 38.487 -0.103 0.000 0.959 42 N HN 1.122 nan 8.380 nan 0.000 0.544 43 G N -1.177 107.592 108.800 -0.051 0.000 2.199 43 G HA2 -0.319 3.644 3.960 0.005 0.000 0.254 43 G HA3 -0.319 3.644 3.960 0.005 0.000 0.254 43 G C -0.153 174.732 174.900 -0.026 0.000 0.982 43 G CA 0.645 45.728 45.100 -0.029 0.000 0.632 43 G HN 0.554 nan 8.290 nan 0.000 0.529 44 E N 0.126 120.308 120.200 -0.030 0.000 2.204 44 E HA 0.463 4.817 4.350 0.005 0.000 0.276 44 E C 0.413 177.004 176.600 -0.014 0.000 0.974 44 E CA -0.970 55.418 56.400 -0.020 0.000 0.815 44 E CB 1.302 30.991 29.700 -0.018 0.000 1.119 44 E HN 0.281 nan 8.360 nan 0.000 0.393 45 R N 2.888 123.381 120.500 -0.012 0.000 2.484 45 R HA 0.076 4.420 4.340 0.005 0.000 0.293 45 R C -0.345 175.956 176.300 0.001 0.000 1.023 45 R CA -0.022 56.073 56.100 -0.009 0.000 1.037 45 R CB 0.156 30.448 30.300 -0.014 0.000 0.951 45 R HN 0.461 nan 8.270 nan 0.000 0.418 46 I N 4.549 125.124 120.570 0.008 0.000 2.496 46 I HA -0.034 4.139 4.170 0.005 0.000 0.285 46 I C 1.348 177.469 176.117 0.007 0.000 1.080 46 I CA 0.177 61.487 61.300 0.017 0.000 1.404 46 I CB 1.406 39.422 38.000 0.026 0.000 1.403 46 I HN 0.734 nan 8.210 nan 0.000 0.539 47 E N 4.947 125.151 120.200 0.006 0.000 2.060 47 E HA -0.072 4.281 4.350 0.005 0.000 0.189 47 E C 0.424 177.023 176.600 -0.001 0.000 0.974 47 E CA 0.710 57.112 56.400 0.004 0.000 0.808 47 E CB 0.182 29.884 29.700 0.003 0.000 0.768 47 E HN 0.474 nan 8.360 nan 0.000 0.453 48 K N 1.703 122.098 120.400 -0.009 0.000 2.502 48 K HA 0.226 4.549 4.320 0.005 0.000 0.244 48 K C -0.583 175.989 176.600 -0.046 0.000 1.249 48 K CA -0.019 56.255 56.287 -0.022 0.000 1.193 48 K CB 0.428 32.916 32.500 -0.019 0.000 1.674 48 K HN -0.150 nan 8.250 nan 0.000 0.302 49 V N 1.837 121.726 119.914 -0.042 0.000 2.417 49 V HA 0.247 4.370 4.120 0.005 0.000 0.291 49 V C 0.058 176.062 176.094 -0.150 0.000 1.024 49 V CA -0.764 61.493 62.300 -0.071 0.000 0.861 49 V CB 1.568 33.405 31.823 0.024 0.000 0.985 49 V HN 0.540 nan 8.190 nan 0.000 0.436 50 E N 2.557 122.498 120.200 -0.431 0.000 2.232 50 E HA 0.665 5.019 4.350 0.005 0.000 0.265 50 E C -1.112 175.084 176.600 -0.672 0.000 1.001 50 E CA -0.675 55.357 56.400 -0.612 0.000 0.870 50 E CB 1.750 30.961 29.700 -0.814 0.000 1.175 50 E HN 0.962 nan 8.360 nan 0.000 0.407 51 H N -2.327 116.435 119.070 -0.514 0.000 2.928 51 H HA 0.457 5.016 4.556 0.006 0.000 0.371 51 H C -0.734 174.527 175.328 -0.112 0.000 1.186 51 H CA -1.143 54.610 56.048 -0.493 0.000 1.134 51 H CB 0.879 29.947 29.762 -1.157 0.000 1.824 51 H HN 0.411 nan 8.280 nan 0.000 0.554 52 S N 0.769 116.545 115.700 0.127 0.000 2.589 52 S HA 0.053 4.526 4.470 0.005 0.000 0.265 52 S C -0.251 174.422 174.600 0.122 0.000 1.342 52 S CA -0.648 57.634 58.200 0.136 0.000 1.005 52 S CB 0.344 63.672 63.200 0.214 0.000 0.909 52 S HN 0.676 nan 8.310 nan 0.000 0.555 53 D N 0.926 121.370 120.400 0.074 0.000 2.389 53 D HA 0.172 4.815 4.640 0.005 0.000 0.247 53 D C 0.117 176.454 176.300 0.063 0.000 1.128 53 D CA -0.349 53.691 54.000 0.066 0.000 0.884 53 D CB 0.534 41.350 40.800 0.027 0.000 1.194 53 D HN 0.488 nan 8.370 nan 0.000 0.441 54 L N 2.153 123.417 121.223 0.067 0.000 2.584 54 L HA 0.042 4.385 4.340 0.005 0.000 0.272 54 L C 0.208 177.071 176.870 -0.011 0.000 1.195 54 L CA 1.035 55.896 54.840 0.035 0.000 0.920 54 L CB 0.107 42.179 42.059 0.022 0.000 1.173 54 L HN 0.275 nan 8.230 nan 0.000 0.489 55 S N 3.845 119.431 115.700 -0.190 0.000 2.720 55 S HA 0.903 5.376 4.470 0.005 0.000 0.287 55 S C -1.161 173.164 174.600 -0.458 0.000 1.168 55 S CA -0.424 57.532 58.200 -0.408 0.000 0.832 55 S CB 0.966 63.808 63.200 -0.597 0.000 1.166 55 S HN 0.547 nan 8.310 nan 0.000 0.493 56 F N -0.845 118.874 119.950 -0.385 0.000 2.686 56 F HA 0.819 5.349 4.527 0.005 0.000 0.311 56 F C -0.399 175.443 175.800 0.069 0.000 1.128 56 F CA -0.899 56.978 58.000 -0.205 0.000 0.946 56 F CB 0.855 39.663 39.000 -0.321 0.000 1.336 56 F HN 0.389 nan 8.300 nan 0.000 0.457 57 S N 0.504 116.406 115.700 0.337 0.000 2.738 57 S HA 0.354 4.827 4.470 0.005 0.000 0.284 57 S C 0.863 175.467 174.600 0.007 0.000 1.146 57 S CA -0.939 57.368 58.200 0.178 0.000 0.997 57 S CB 1.422 64.704 63.200 0.136 0.000 1.081 57 S HN 0.702 nan 8.310 nan 0.000 0.553 58 K N 1.137 121.474 120.400 -0.105 0.000 2.160 58 K HA -0.161 4.162 4.320 0.005 0.000 0.206 58 K C 1.054 177.390 176.600 -0.439 0.000 1.047 58 K CA 1.664 57.792 56.287 -0.265 0.000 0.930 58 K CB -0.280 32.114 32.500 -0.176 0.000 0.720 58 K HN 0.640 nan 8.250 nan 0.000 0.450 59 D N -1.435 118.813 120.400 -0.254 0.000 2.336 59 D HA -0.140 4.503 4.640 0.005 0.000 0.229 59 D C -0.060 176.175 176.300 -0.110 0.000 1.061 59 D CA 0.055 53.934 54.000 -0.202 0.000 0.875 59 D CB -0.363 40.408 40.800 -0.049 0.000 0.904 59 D HN 0.419 nan 8.370 nan 0.000 0.525 60 W N 0.033 121.296 121.300 -0.062 0.000 1.440 60 W HA -0.273 4.390 4.660 0.004 0.000 0.242 60 W C 0.404 176.683 176.519 -0.401 0.000 0.991 60 W CA 0.422 57.599 57.345 -0.281 0.000 0.407 60 W CB -2.408 26.839 29.460 -0.355 0.000 1.999 60 W HN 0.189 nan 8.180 nan 0.000 1.219 61 S N 0.796 116.473 115.700 -0.039 0.000 2.580 61 S HA 0.616 5.089 4.470 0.005 0.000 0.274 61 S C -0.195 174.239 174.600 -0.276 0.000 1.329 61 S CA -0.575 57.558 58.200 -0.111 0.000 1.036 61 S CB 0.921 64.135 63.200 0.023 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.519 121.243 119.950 -0.376 0.000 2.370 62 F HA 0.573 5.103 4.527 0.005 0.000 0.324 62 F C 0.197 175.672 175.800 -0.541 0.000 1.116 62 F CA -0.653 56.987 58.000 -0.601 0.000 1.123 62 F CB 0.838 39.149 39.000 -1.147 0.000 1.238 62 F HN 0.754 nan 8.300 nan 0.000 0.536 63 Y N -0.496 119.799 120.300 -0.008 0.000 2.534 63 Y HA 0.822 5.375 4.550 0.005 0.000 0.345 63 Y C -2.017 174.049 175.900 0.277 0.000 1.031 63 Y CA -1.776 56.389 58.100 0.110 0.000 1.022 63 Y CB 1.114 39.622 38.460 0.080 0.000 1.292 63 Y HN 0.450 nan 8.280 nan 0.000 0.459 64 L N 3.968 125.495 121.223 0.506 0.000 2.445 64 L HA 0.530 4.874 4.340 0.005 0.000 0.262 64 L C -1.612 175.588 176.870 0.550 0.000 0.974 64 L CA -1.096 54.031 54.840 0.478 0.000 0.822 64 L CB 2.546 44.902 42.059 0.495 0.000 1.339 64 L HN 0.745 nan 8.230 nan 0.000 0.409 65 L N 2.500 124.045 121.223 0.536 0.000 2.313 65 L HA 0.527 4.870 4.340 0.005 0.000 0.283 65 L C -1.388 175.724 176.870 0.404 0.000 1.013 65 L CA 0.098 55.272 54.840 0.556 0.000 0.816 65 L CB 1.015 43.332 42.059 0.430 0.000 1.236 65 L HN 0.293 nan 8.230 nan 0.000 0.419 66 Y N 5.321 125.814 120.300 0.322 0.000 2.409 66 Y HA 0.645 5.198 4.550 0.005 0.000 0.339 66 Y C -0.728 175.301 175.900 0.215 0.000 1.033 66 Y CA -0.296 57.930 58.100 0.210 0.000 1.094 66 Y CB 1.673 40.178 38.460 0.074 0.000 1.210 66 Y HN 0.626 nan 8.280 nan 0.000 0.456 67 Y N -0.846 119.522 120.300 0.114 0.000 2.624 67 Y HA 0.743 5.296 4.550 0.005 0.000 0.334 67 Y C -1.100 174.832 175.900 0.052 0.000 1.155 67 Y CA -1.104 57.018 58.100 0.037 0.000 1.046 67 Y CB 1.876 40.363 38.460 0.046 0.000 1.316 67 Y HN 0.538 nan 8.280 nan 0.000 0.457 68 T N 0.712 115.349 114.554 0.139 0.000 2.885 68 T HA 0.259 4.613 4.350 0.005 0.000 0.322 68 T C -1.778 172.875 174.700 -0.078 0.000 1.387 68 T CA -0.650 61.460 62.100 0.016 0.000 1.041 68 T CB 1.866 70.680 68.868 -0.091 0.000 1.287 68 T HN 0.890 nan 8.240 nan 0.000 0.491 69 E N 1.838 121.875 120.200 -0.272 0.000 2.354 69 E HA 0.549 4.902 4.350 0.005 0.000 0.269 69 E C -0.880 175.615 176.600 -0.174 0.000 1.036 69 E CA -0.415 55.618 56.400 -0.612 0.000 0.876 69 E CB 0.431 29.750 29.700 -0.634 0.000 1.009 69 E HN 0.425 nan 8.360 nan 0.000 0.416 70 F N -0.046 119.638 119.950 -0.442 0.000 2.686 70 F HA 0.494 5.024 4.527 0.005 0.000 0.311 70 F C -1.423 174.227 175.800 -0.249 0.000 1.128 70 F CA -1.258 56.547 58.000 -0.325 0.000 0.946 70 F CB 1.314 40.028 39.000 -0.478 0.000 1.336 70 F HN 0.114 nan 8.300 nan 0.000 0.457 71 T N 3.520 117.839 114.554 -0.392 0.000 2.864 71 T HA 0.499 4.853 4.350 0.005 0.000 0.310 71 T C -2.839 171.611 174.700 -0.416 0.000 1.040 71 T CA -1.126 60.714 62.100 -0.433 0.000 0.977 71 T CB 1.194 69.957 68.868 -0.174 0.000 0.976 71 T HN 0.349 nan 8.240 nan 0.000 0.459 72 P HA 0.237 nan 4.420 nan 0.000 0.266 72 P C 0.091 177.418 177.300 0.044 0.000 1.195 72 P CA -0.083 62.910 63.100 -0.178 0.000 0.768 72 P CB 0.535 32.196 31.700 -0.064 0.000 0.838 73 T N -1.878 112.792 114.554 0.193 0.000 2.742 73 T HA 0.359 4.712 4.350 0.005 0.000 0.282 73 T C 0.965 175.758 174.700 0.155 0.000 1.025 73 T CA -0.445 61.734 62.100 0.132 0.000 1.020 73 T CB 1.451 70.382 68.868 0.106 0.000 1.317 73 T HN 0.196 nan 8.240 nan 0.000 0.538 74 E N 0.942 121.200 120.200 0.098 0.000 2.028 74 E HA -0.088 4.265 4.350 0.005 0.000 0.191 74 E C 1.882 178.531 176.600 0.081 0.000 0.988 74 E CA 2.020 58.467 56.400 0.078 0.000 0.799 74 E CB -0.285 29.444 29.700 0.048 0.000 0.755 74 E HN 0.772 nan 8.360 nan 0.000 0.447 75 K N -0.245 120.196 120.400 0.069 0.000 2.305 75 K HA 0.091 4.414 4.320 0.005 0.000 0.199 75 K C -0.081 176.547 176.600 0.046 0.000 1.047 75 K CA 0.575 56.890 56.287 0.047 0.000 0.976 75 K CB 0.116 32.633 32.500 0.027 0.000 0.765 75 K HN -0.061 nan 8.250 nan 0.000 0.474 76 D N 2.762 123.207 120.400 0.074 0.000 2.348 76 D HA 0.090 4.733 4.640 0.005 0.000 0.253 76 D C -0.571 175.719 176.300 -0.017 0.000 1.161 76 D CA 0.203 54.190 54.000 -0.021 0.000 0.876 76 D CB 0.985 41.777 40.800 -0.013 0.000 1.160 76 D HN 0.204 nan 8.370 nan 0.000 0.459 77 E N 1.840 121.940 120.200 -0.166 0.000 2.166 77 E HA 0.283 4.636 4.350 0.005 0.000 0.275 77 E C -0.762 175.697 176.600 -0.235 0.000 0.941 77 E CA -0.644 55.732 56.400 -0.041 0.000 0.784 77 E CB 1.362 31.058 29.700 -0.006 0.000 1.115 77 E HN 0.337 nan 8.360 nan 0.000 0.399 78 Y N 0.646 121.107 120.300 0.268 0.000 2.468 78 Y HA 0.650 5.203 4.550 0.005 0.000 0.342 78 Y C 0.191 176.185 175.900 0.156 0.000 1.021 78 Y CA -0.602 57.592 58.100 0.157 0.000 1.079 78 Y CB 2.194 40.681 38.460 0.047 0.000 1.226 78 Y HN 0.595 nan 8.280 nan 0.000 0.460 79 A N 0.706 123.651 122.820 0.209 0.000 2.610 79 A HA 0.675 4.999 4.320 0.005 0.000 0.291 79 A C -1.869 175.753 177.584 0.063 0.000 1.086 79 A CA -0.741 51.379 52.037 0.137 0.000 0.677 79 A CB 1.109 20.164 19.000 0.091 0.000 1.278 79 A HN 0.813 nan 8.150 nan 0.000 0.414 80 c N 0.715 119.341 118.600 0.043 0.000 2.379 80 c HA 0.837 5.410 4.570 0.005 0.000 0.323 80 c C -0.021 174.051 174.090 -0.031 0.000 1.262 80 c CA -0.466 55.857 56.329 -0.011 0.000 1.581 80 c CB 0.501 43.006 42.510 -0.008 0.000 2.221 80 c HN 0.890 nan 8.230 nan 0.000 0.497 81 R N 4.706 125.165 120.500 -0.069 0.000 2.343 81 R HA 0.753 5.096 4.340 0.005 0.000 0.320 81 R C -1.697 174.529 176.300 -0.123 0.000 0.956 81 R CA -0.311 55.745 56.100 -0.074 0.000 0.836 81 R CB 1.267 31.531 30.300 -0.061 0.000 1.151 81 R HN 0.652 nan 8.270 nan 0.000 0.450 82 V N 4.372 124.219 119.914 -0.112 0.000 2.540 82 V HA 0.381 4.504 4.120 0.005 0.000 0.302 82 V C -0.578 175.456 176.094 -0.101 0.000 1.035 82 V CA -0.957 61.253 62.300 -0.149 0.000 0.873 82 V CB 1.736 33.458 31.823 -0.169 0.000 0.992 82 V HN 0.740 nan 8.190 nan 0.000 0.428 83 N N 2.461 121.100 118.700 -0.100 0.000 2.272 83 N HA 0.583 5.326 4.740 0.005 0.000 0.305 83 N C -1.167 174.339 175.510 -0.007 0.000 1.103 83 N CA -0.417 52.603 53.050 -0.049 0.000 0.791 83 N CB 1.676 40.131 38.487 -0.052 0.000 1.356 83 N HN 0.917 nan 8.380 nan 0.000 0.486 84 H N 1.301 120.313 119.070 -0.096 0.000 3.003 84 H HA 0.144 4.703 4.556 0.006 0.000 0.327 84 H C -0.284 175.025 175.328 -0.032 0.000 1.353 84 H CA -0.481 55.517 56.048 -0.083 0.000 1.142 84 H CB 1.236 30.933 29.762 -0.109 0.000 1.864 84 H HN 0.272 nan 8.280 nan 0.000 0.529 85 V N 2.448 122.059 119.914 -0.504 0.000 2.594 85 V HA -0.198 3.926 4.120 0.005 0.000 0.253 85 V C 2.170 178.246 176.094 -0.030 0.000 1.069 85 V CA 3.056 65.216 62.300 -0.234 0.000 1.082 85 V CB -0.641 31.026 31.823 -0.259 0.000 0.680 85 V HN 0.890 nan 8.190 nan 0.000 0.469 86 T N -1.822 112.827 114.554 0.160 0.000 3.055 86 T HA 0.106 4.459 4.350 0.005 0.000 0.265 86 T C 0.653 175.428 174.700 0.124 0.000 1.111 86 T CA 0.361 62.581 62.100 0.200 0.000 1.118 86 T CB -0.405 68.648 68.868 0.308 0.000 0.909 86 T HN 0.373 nan 8.240 nan 0.000 0.501 87 L N 2.616 123.903 121.223 0.107 0.000 2.272 87 L HA 0.393 4.736 4.340 0.005 0.000 0.289 87 L C 1.523 178.411 176.870 0.029 0.000 1.032 87 L CA -0.679 54.195 54.840 0.057 0.000 0.810 87 L CB 1.586 43.672 42.059 0.046 0.000 1.205 87 L HN 0.185 nan 8.230 nan 0.000 0.422 88 S N 1.387 117.100 115.700 0.022 0.000 2.481 88 S HA -0.027 4.447 4.470 0.005 0.000 0.231 88 S C 0.505 175.107 174.600 0.003 0.000 0.996 88 S CA 0.113 58.320 58.200 0.011 0.000 0.942 88 S CB -0.109 63.098 63.200 0.011 0.000 0.768 88 S HN 0.740 nan 8.310 nan 0.000 0.520 89 Q N -0.167 119.635 119.800 0.003 0.000 2.511 89 Q HA 0.490 4.833 4.340 0.005 0.000 0.289 89 Q C -3.420 172.576 176.000 -0.007 0.000 1.021 89 Q CA -2.549 53.251 55.803 -0.004 0.000 0.785 89 Q CB 0.310 29.046 28.738 -0.004 0.000 1.472 89 Q HN -0.024 nan 8.270 nan 0.000 0.411 90 P HA -0.019 nan 4.420 nan 0.000 0.261 90 P C -0.881 176.409 177.300 -0.018 0.000 1.173 90 P CA 0.383 63.469 63.100 -0.023 0.000 0.760 90 P CB 0.422 32.104 31.700 -0.030 0.000 0.783 91 K N 3.835 124.222 120.400 -0.022 0.000 2.213 91 K HA 0.427 4.750 4.320 0.005 0.000 0.270 91 K C -0.448 176.143 176.600 -0.015 0.000 1.002 91 K CA -0.531 55.748 56.287 -0.013 0.000 0.868 91 K CB 0.425 32.918 32.500 -0.011 0.000 1.093 91 K HN 0.360 nan 8.250 nan 0.000 0.454 92 I N 5.064 125.633 120.570 -0.001 0.000 2.336 92 I HA 0.247 4.421 4.170 0.005 0.000 0.292 92 I C -0.695 175.438 176.117 0.028 0.000 0.991 92 I CA -1.236 60.069 61.300 0.008 0.000 1.227 92 I CB 1.758 39.764 38.000 0.009 0.000 1.366 92 I HN 0.312 nan 8.210 nan 0.000 0.466 93 V N 6.950 126.889 119.914 0.042 0.000 2.384 93 V HA 0.286 4.409 4.120 0.005 0.000 0.287 93 V C 0.178 176.336 176.094 0.106 0.000 1.020 93 V CA -0.924 61.418 62.300 0.071 0.000 0.850 93 V CB 1.547 33.418 31.823 0.080 0.000 0.987 93 V HN 0.657 nan 8.190 nan 0.000 0.436 94 K N 3.178 123.646 120.400 0.113 0.000 2.218 94 K HA 0.196 4.520 4.320 0.005 0.000 0.276 94 K C -0.515 176.231 176.600 0.243 0.000 1.022 94 K CA -0.530 55.853 56.287 0.159 0.000 0.946 94 K CB 1.199 33.767 32.500 0.112 0.000 1.000 94 K HN 0.667 nan 8.250 nan 0.000 0.468 95 W N 4.143 125.505 121.300 0.103 0.000 2.381 95 W HA 0.001 4.664 4.660 0.006 0.000 0.321 95 W C -0.439 176.155 176.519 0.125 0.000 1.407 95 W CA 0.016 57.436 57.345 0.125 0.000 1.274 95 W CB 0.236 29.793 29.460 0.161 0.000 1.310 95 W HN 0.426 nan 8.180 nan 0.000 0.551 96 D N 6.251 126.499 120.400 -0.253 0.000 2.440 96 D HA 0.155 4.798 4.640 0.005 0.000 0.239 96 D C 1.214 177.160 176.300 -0.590 0.000 1.084 96 D CA -0.497 53.286 54.000 -0.361 0.000 0.843 96 D CB 1.041 41.772 40.800 -0.115 0.000 1.097 96 D HN 0.657 nan 8.370 nan 0.000 0.531 97 R N 2.063 122.054 120.500 -0.848 0.000 2.307 97 R HA 0.060 4.403 4.340 0.005 0.000 0.199 97 R C -0.496 175.663 176.300 -0.234 0.000 1.000 97 R CA 0.383 56.094 56.100 -0.648 0.000 1.023 97 R CB 0.293 30.133 30.300 -0.768 0.000 0.908 97 R HN 0.103 nan 8.270 nan 0.000 0.473 98 D N 0.888 121.176 120.400 -0.186 0.000 2.463 98 D HA 0.195 4.838 4.640 0.005 0.000 0.224 98 D C 0.305 176.574 176.300 -0.052 0.000 1.174 98 D CA 0.022 53.967 54.000 -0.092 0.000 0.829 98 D CB 0.286 41.036 40.800 -0.084 0.000 0.993 98 D HN 0.220 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.574 119.600 -0.043 0.000 2.572 99 M HA 0.000 4.483 4.480 0.005 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.603 32.600 0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411