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 1v99_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIAXA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 I N -1.114 119.487 120.570 0.052 0.000 3.074 2 I HA 0.803 4.968 4.170 -0.007 0.000 0.310 2 I C -1.677 174.468 176.117 0.047 0.000 1.153 2 I CA -1.157 60.148 61.300 0.009 0.000 0.993 2 I CB 2.519 40.487 38.000 -0.052 0.000 1.237 2 I HN 0.783 nan 8.210 nan 0.000 0.443 3 I N 2.991 123.571 120.570 0.016 0.000 2.530 3 I HA 0.555 4.721 4.170 -0.007 0.000 0.297 3 I C -0.937 175.213 176.117 0.056 0.000 1.011 3 I CA -1.104 60.234 61.300 0.063 0.000 1.107 3 I CB 2.337 40.368 38.000 0.052 0.000 1.285 3 I HN 0.313 nan 8.210 nan 0.000 0.436 4 V N 5.824 125.820 119.914 0.136 0.000 2.487 4 V HA 0.317 4.433 4.120 -0.007 0.000 0.298 4 V C -1.205 175.033 176.094 0.241 0.000 1.028 4 V CA -0.752 61.656 62.300 0.180 0.000 0.860 4 V CB 1.828 33.818 31.823 0.277 0.000 0.991 4 V HN 0.474 nan 8.190 nan 0.000 0.427 5 Y N 3.396 123.742 120.300 0.077 0.000 2.335 5 Y HA 0.737 5.280 4.550 -0.011 0.000 0.338 5 Y C 0.027 175.961 175.900 0.057 0.000 0.977 5 Y CA -0.110 58.031 58.100 0.067 0.000 1.114 5 Y CB 1.926 40.406 38.460 0.033 0.000 1.182 5 Y HN 0.707 nan 8.280 nan 0.000 0.463 6 T N 3.615 117.880 114.554 -0.481 0.000 2.843 6 T HA 0.650 4.996 4.350 -0.007 0.000 0.302 6 T C -1.146 173.180 174.700 -0.624 0.000 1.232 6 T CA -0.305 61.507 62.100 -0.480 0.000 1.009 6 T CB 1.192 69.905 68.868 -0.259 0.000 1.254 6 T HN 0.799 nan 8.240 nan 0.000 0.504 7 T N 0.581 114.832 114.554 -0.505 0.000 2.907 7 T HA 0.834 5.180 4.350 -0.007 0.000 0.292 7 T C -1.232 173.239 174.700 -0.381 0.000 1.043 7 T CA -0.610 61.303 62.100 -0.311 0.000 1.003 7 T CB 1.120 69.949 68.868 -0.064 0.000 1.084 7 T HN 0.382 nan 8.240 nan 0.000 0.483 8 F N 1.391 121.270 119.950 -0.119 0.000 2.577 8 F HA 0.535 5.058 4.527 -0.007 0.000 0.318 8 F C -1.610 173.967 175.800 -0.372 0.000 1.065 8 F CA -2.524 55.273 58.000 -0.338 0.000 0.929 8 F CB 2.330 41.077 39.000 -0.422 0.000 1.237 8 F HN 0.347 nan 8.300 nan 0.000 0.468 9 P HA -0.012 nan 4.420 nan 0.000 0.225 9 P C -0.842 176.373 177.300 -0.141 0.000 1.156 9 P CA 1.167 64.147 63.100 -0.198 0.000 0.787 9 P CB 0.194 31.721 31.700 -0.287 0.000 0.802 10 D N -4.169 116.127 120.400 -0.173 0.000 2.639 10 D HA 0.115 4.751 4.640 -0.007 0.000 0.271 10 D C 0.017 176.191 176.300 -0.211 0.000 1.254 10 D CA -0.822 53.090 54.000 -0.148 0.000 0.810 10 D CB -0.386 40.381 40.800 -0.054 0.000 1.351 10 D HN -0.248 nan 8.370 nan 0.000 0.427 11 W N -0.180 121.053 121.300 -0.113 0.000 2.402 11 W HA 0.024 4.688 4.660 0.007 0.000 0.286 11 W C 2.191 178.600 176.519 -0.183 0.000 1.221 11 W CA 1.087 58.347 57.345 -0.142 0.000 1.257 11 W CB -0.006 29.395 29.460 -0.098 0.000 1.120 11 W HN 0.641 nan 8.180 nan 0.000 0.551 12 E N 0.777 121.013 120.200 0.060 0.000 2.023 12 E HA -0.236 4.110 4.350 -0.007 0.000 0.196 12 E C 2.287 178.807 176.600 -0.134 0.000 1.003 12 E CA 2.684 59.069 56.400 -0.025 0.000 0.809 12 E CB -0.613 29.072 29.700 -0.025 0.000 0.755 12 E HN 0.118 nan 8.360 nan 0.000 0.449 13 S N 0.077 115.661 115.700 -0.194 0.000 2.383 13 S HA -0.059 4.407 4.470 -0.007 0.000 0.227 13 S C 2.257 176.493 174.600 -0.607 0.000 1.026 13 S CA 1.108 59.136 58.200 -0.286 0.000 0.981 13 S CB -0.635 62.433 63.200 -0.219 0.000 0.818 13 S HN 0.393 nan 8.310 nan 0.000 0.472 14 A N 2.099 124.410 122.820 -0.848 0.000 1.883 14 A HA -0.129 4.187 4.320 -0.007 0.000 0.217 14 A C 2.214 179.326 177.584 -0.785 0.000 1.186 14 A CA 1.628 52.752 52.037 -1.521 0.000 0.624 14 A CB -0.780 17.620 19.000 -0.999 0.000 0.822 14 A HN 0.660 nan 8.150 nan 0.000 0.444 15 E N -0.601 119.387 120.200 -0.353 0.000 2.072 15 E HA -0.204 4.142 4.350 -0.007 0.000 0.191 15 E C 2.135 178.631 176.600 -0.173 0.000 0.985 15 E CA 1.324 57.625 56.400 -0.165 0.000 0.801 15 E CB -0.153 29.524 29.700 -0.038 0.000 0.750 15 E HN 0.655 nan 8.360 nan 0.000 0.452 16 K N 0.918 121.204 120.400 -0.190 0.000 2.009 16 K HA -0.174 4.142 4.320 -0.007 0.000 0.210 16 K C 2.133 178.649 176.600 -0.140 0.000 1.049 16 K CA 1.444 57.648 56.287 -0.139 0.000 0.929 16 K CB -0.053 32.370 32.500 -0.128 0.000 0.714 16 K HN -0.051 nan 8.250 nan 0.000 0.440 17 V N 0.676 120.461 119.914 -0.214 0.000 2.295 17 V HA -0.237 3.879 4.120 -0.007 0.000 0.246 17 V C 2.356 178.404 176.094 -0.077 0.000 1.049 17 V CA 1.657 63.881 62.300 -0.128 0.000 1.024 17 V CB -0.270 31.492 31.823 -0.101 0.000 0.648 17 V HN 0.187 nan 8.190 nan 0.000 0.447 18 V N -0.240 119.592 119.914 -0.137 0.000 2.343 18 V HA -0.277 3.839 4.120 -0.007 0.000 0.247 18 V C 2.452 178.536 176.094 -0.018 0.000 1.051 18 V CA 2.052 64.326 62.300 -0.043 0.000 1.036 18 V CB -0.703 31.087 31.823 -0.056 0.000 0.654 18 V HN 0.542 nan 8.190 nan 0.000 0.451 19 K N -0.463 119.913 120.400 -0.039 0.000 2.147 19 K HA -0.138 4.178 4.320 -0.007 0.000 0.205 19 K C 2.196 178.788 176.600 -0.014 0.000 1.049 19 K CA 1.762 58.038 56.287 -0.019 0.000 0.936 19 K CB -0.395 32.089 32.500 -0.027 0.000 0.722 19 K HN 0.463 nan 8.250 nan 0.000 0.446 20 T N 2.024 116.565 114.554 -0.022 0.000 2.777 20 T HA -0.061 4.285 4.350 -0.007 0.000 0.266 20 T C 1.849 176.549 174.700 -0.001 0.000 1.040 20 T CA 0.926 63.019 62.100 -0.013 0.000 1.141 20 T CB -0.122 68.737 68.868 -0.016 0.000 0.868 20 T HN 0.113 nan 8.240 nan 0.000 0.444 21 L N 0.304 121.533 121.223 0.010 0.000 2.131 21 L HA -0.022 4.314 4.340 -0.007 0.000 0.210 21 L C 2.425 179.305 176.870 0.016 0.000 1.092 21 L CA 0.987 55.841 54.840 0.023 0.000 0.759 21 L CB -0.563 41.525 42.059 0.048 0.000 0.903 21 L HN 0.250 nan 8.230 nan 0.000 0.435 22 L N -0.389 120.843 121.223 0.015 0.000 2.044 22 L HA -0.176 4.160 4.340 -0.007 0.000 0.205 22 L C 2.631 179.499 176.870 -0.004 0.000 1.075 22 L CA 1.282 56.128 54.840 0.010 0.000 0.747 22 L CB -0.335 41.736 42.059 0.020 0.000 0.903 22 L HN 0.177 nan 8.230 nan 0.000 0.435 23 K N 0.041 120.439 120.400 -0.004 0.000 2.147 23 K HA -0.174 4.142 4.320 -0.007 0.000 0.205 23 K C 1.489 178.081 176.600 -0.012 0.000 1.049 23 K CA 1.206 57.487 56.287 -0.009 0.000 0.936 23 K CB -0.055 32.440 32.500 -0.009 0.000 0.722 23 K HN 0.407 nan 8.250 nan 0.000 0.446 24 E N 0.361 120.555 120.200 -0.010 0.000 2.479 24 E HA 0.062 4.408 4.350 -0.007 0.000 0.193 24 E C -0.349 176.241 176.600 -0.015 0.000 1.049 24 E CA -0.195 56.198 56.400 -0.011 0.000 0.870 24 E CB 0.371 30.067 29.700 -0.008 0.000 0.944 24 E HN 0.095 nan 8.360 nan 0.000 0.492 25 R N -0.154 120.334 120.500 -0.020 0.000 3.641 25 R HA -0.211 4.125 4.340 -0.007 0.000 0.286 25 R C 0.638 176.923 176.300 -0.025 0.000 1.153 25 R CA 0.446 56.526 56.100 -0.033 0.000 0.775 25 R CB -2.446 27.827 30.300 -0.045 0.000 1.215 25 R HN 0.336 nan 8.270 nan 0.000 0.474 26 L N 0.106 121.326 121.223 -0.005 0.000 2.446 26 L HA 0.220 4.556 4.340 -0.007 0.000 0.219 26 L C 1.410 178.298 176.870 0.030 0.000 1.116 26 L CA 0.758 55.605 54.840 0.012 0.000 0.844 26 L CB 0.081 42.152 42.059 0.020 0.000 0.970 26 L HN 0.254 nan 8.230 nan 0.000 0.457 27 I N -4.796 115.787 120.570 0.022 0.000 2.894 27 I HA 0.762 4.928 4.170 -0.007 0.000 0.302 27 I C -0.301 175.812 176.117 -0.007 0.000 1.188 27 I CA -1.068 60.256 61.300 0.039 0.000 1.014 27 I CB 1.730 39.781 38.000 0.084 0.000 1.242 27 I HN -0.245 nan 8.210 nan 0.000 0.430 31 N N 0.269 119.067 118.700 0.164 0.000 2.442 31 N HA 0.592 5.327 4.740 -0.007 0.000 0.274 31 N C -1.692 173.920 175.510 0.171 0.000 1.002 31 N CA -0.507 52.637 53.050 0.157 0.000 0.910 31 N CB 1.608 40.180 38.487 0.142 0.000 1.244 31 N HN 0.394 nan 8.380 nan 0.000 0.492 32 L N 2.980 124.313 121.223 0.185 0.000 2.346 32 L HA 0.597 4.933 4.340 -0.007 0.000 0.276 32 L C -0.120 176.895 176.870 0.242 0.000 1.006 32 L CA -0.603 54.336 54.840 0.164 0.000 0.817 32 L CB 1.196 43.337 42.059 0.138 0.000 1.272 32 L HN 0.566 nan 8.230 nan 0.000 0.421 33 R N 1.757 122.339 120.500 0.137 0.000 2.643 33 R HA 0.497 4.833 4.340 -0.007 0.000 0.269 33 R C -1.105 175.232 176.300 0.062 0.000 1.037 33 R CA -0.671 55.560 56.100 0.219 0.000 0.894 33 R CB 1.146 31.575 30.300 0.215 0.000 1.238 33 R HN 0.618 nan 8.270 nan 0.000 0.459 34 E N 2.658 122.946 120.200 0.147 0.000 2.392 34 E HA 0.219 4.565 4.350 -0.007 0.000 0.259 34 E C -0.241 176.410 176.600 0.085 0.000 1.108 34 E CA -0.182 56.220 56.400 0.003 0.000 0.916 34 E CB 0.656 30.453 29.700 0.161 0.000 0.989 34 E HN 0.685 nan 8.360 nan 0.000 0.432 35 H N -0.491 118.616 119.070 0.062 0.000 3.042 35 H HA 0.473 5.024 4.556 -0.008 0.000 0.346 35 H C -1.258 174.113 175.328 0.072 0.000 1.294 35 H CA -1.233 54.868 56.048 0.088 0.000 1.141 35 H CB 1.185 31.014 29.762 0.110 0.000 1.872 35 H HN 0.326 nan 8.280 nan 0.000 0.541 36 R N 1.620 122.317 120.500 0.328 0.000 2.229 36 R HA 0.616 4.952 4.340 -0.007 0.000 0.328 36 R C -1.063 175.398 176.300 0.269 0.000 1.009 36 R CA -0.144 56.074 56.100 0.196 0.000 0.864 36 R CB 0.911 31.330 30.300 0.199 0.000 1.085 36 R HN 0.727 nan 8.270 nan 0.000 0.453 37 A N 4.465 127.364 122.820 0.132 0.000 2.312 37 A HA 0.685 5.001 4.320 -0.007 0.000 0.326 37 A C -1.317 176.218 177.584 -0.082 0.000 1.172 37 A CA -0.490 51.663 52.037 0.194 0.000 0.821 37 A CB 0.509 19.672 19.000 0.272 0.000 1.166 37 A HN 0.644 nan 8.150 nan 0.000 0.493 38 F N 2.023 122.087 119.950 0.190 0.000 2.539 38 F HA 0.582 5.104 4.527 -0.009 0.000 0.328 38 F C -0.449 175.437 175.800 0.145 0.000 1.148 38 F CA -0.345 57.699 58.000 0.074 0.000 0.940 38 F CB 1.645 40.633 39.000 -0.021 0.000 1.194 38 F HN 0.642 nan 8.300 nan 0.000 0.438 39 Y N -0.709 119.605 120.300 0.023 0.000 2.638 39 Y HA 0.652 5.197 4.550 -0.008 0.000 0.335 39 Y C -1.560 174.348 175.900 0.013 0.000 1.155 39 Y CA -2.749 55.364 58.100 0.021 0.000 1.046 39 Y CB 0.664 39.153 38.460 0.049 0.000 1.303 39 Y HN 0.477 nan 8.280 nan 0.000 0.460 40 W N 2.343 123.787 121.300 0.238 0.000 2.272 40 W HA 0.386 5.043 4.660 -0.005 0.000 0.318 40 W C -0.693 176.038 176.519 0.353 0.000 1.255 40 W CA -0.102 57.348 57.345 0.175 0.000 1.200 40 W CB 0.942 30.488 29.460 0.143 0.000 1.170 40 W HN 0.620 nan 8.180 nan 0.000 0.549 41 W N 5.401 126.859 121.300 0.263 0.000 2.916 41 W HA 0.150 4.808 4.660 -0.004 0.000 0.317 41 W C -0.640 175.962 176.519 0.139 0.000 1.047 41 W CA -0.771 56.678 57.345 0.173 0.000 1.234 41 W CB 0.841 30.355 29.460 0.089 0.000 1.143 41 W HN 0.605 nan 8.180 nan 0.000 0.372 42 E N 2.999 122.969 120.200 -0.384 0.000 2.230 42 E HA -0.212 4.134 4.350 -0.007 0.000 0.206 42 E C 0.945 177.499 176.600 -0.077 0.000 1.309 42 E CA 1.148 57.343 56.400 -0.342 0.000 0.697 42 E CB -1.340 28.048 29.700 -0.521 0.000 1.146 42 E HN 0.983 nan 8.360 nan 0.000 0.363 43 G N 0.522 109.350 108.800 0.047 0.000 2.148 43 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.254 43 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.254 43 G C 0.101 175.187 174.900 0.310 0.000 0.981 43 G CA 0.899 46.084 45.100 0.142 0.000 0.670 43 G HN 0.439 nan 8.290 nan 0.000 0.528 44 K N -0.151 120.451 120.400 0.337 0.000 2.498 44 K HA 0.641 4.957 4.320 -0.007 0.000 0.254 44 K C -0.284 176.305 176.600 -0.018 0.000 0.933 44 K CA -1.250 55.139 56.287 0.170 0.000 0.806 44 K CB 1.122 33.669 32.500 0.078 0.000 1.301 44 K HN 0.057 nan 8.250 nan 0.000 0.432 45 I N 4.750 125.122 120.570 -0.330 0.000 2.278 45 I HA 0.079 4.245 4.170 -0.007 0.000 0.296 45 I C 0.219 176.128 176.117 -0.347 0.000 1.121 45 I CA -0.316 60.653 61.300 -0.553 0.000 1.267 45 I CB 0.463 38.058 38.000 -0.676 0.000 1.447 45 I HN 0.422 nan 8.210 nan 0.000 0.509 46 E N 6.184 126.107 120.200 -0.463 0.000 2.366 46 E HA 0.201 4.547 4.350 -0.007 0.000 0.266 46 E C -0.369 175.939 176.600 -0.486 0.000 1.051 46 E CA -0.105 55.991 56.400 -0.506 0.000 0.884 46 E CB 1.629 30.857 29.700 -0.786 0.000 1.006 46 E HN 0.499 nan 8.360 nan 0.000 0.417 47 E N 1.893 121.882 120.200 -0.352 0.000 2.218 47 E HA 0.284 4.630 4.350 -0.007 0.000 0.263 47 E C -1.482 174.951 176.600 -0.278 0.000 0.879 47 E CA -0.466 55.658 56.400 -0.460 0.000 0.762 47 E CB 1.199 30.624 29.700 -0.458 0.000 1.166 47 E HN 0.271 nan 8.360 nan 0.000 0.415 48 D N 2.767 123.038 120.400 -0.215 0.000 2.609 48 D HA 0.292 4.928 4.640 -0.007 0.000 0.239 48 D C -1.649 174.617 176.300 -0.057 0.000 1.229 48 D CA -0.675 53.282 54.000 -0.071 0.000 0.808 48 D CB 1.385 42.221 40.800 0.060 0.000 1.448 48 D HN 0.149 nan 8.370 nan 0.000 0.433 49 K N 1.606 121.982 120.400 -0.040 0.000 2.248 49 K HA 0.511 4.827 4.320 -0.007 0.000 0.281 49 K C -0.041 176.500 176.600 -0.098 0.000 1.054 49 K CA -0.283 55.975 56.287 -0.049 0.000 0.903 49 K CB 1.111 33.599 32.500 -0.019 0.000 1.077 49 K HN 0.222 nan 8.250 nan 0.000 0.474 50 E N 0.778 120.838 120.200 -0.233 0.000 2.370 50 E HA 0.540 4.886 4.350 -0.007 0.000 0.259 50 E C -0.927 175.313 176.600 -0.600 0.000 0.947 50 E CA -1.308 54.878 56.400 -0.357 0.000 0.809 50 E CB 2.011 31.522 29.700 -0.315 0.000 1.300 50 E HN 0.083 nan 8.360 nan 0.000 0.419 51 V N 1.157 120.743 119.914 -0.547 0.000 2.407 51 V HA 0.436 4.552 4.120 -0.007 0.000 0.291 51 V C 0.113 176.020 176.094 -0.313 0.000 1.018 51 V CA -0.702 61.213 62.300 -0.642 0.000 0.842 51 V CB 1.348 32.578 31.823 -0.988 0.000 0.996 51 V HN 0.734 nan 8.190 nan 0.000 0.426 52 G N 3.408 112.110 108.800 -0.164 0.000 2.395 52 G HA2 0.644 4.600 3.960 -0.007 0.000 0.283 52 G HA3 0.644 4.600 3.960 -0.007 0.000 0.283 52 G C -0.295 174.669 174.900 0.107 0.000 1.178 52 G CA -0.056 45.116 45.100 0.120 0.000 0.837 52 G HN 1.086 nan 8.290 nan 0.000 0.518 53 A N 2.192 125.052 122.820 0.068 0.000 2.330 53 A HA 0.713 5.029 4.320 -0.007 0.000 0.313 53 A C -0.439 177.283 177.584 0.231 0.000 1.124 53 A CA -0.607 51.534 52.037 0.172 0.000 0.774 53 A CB 0.971 20.147 19.000 0.293 0.000 1.198 53 A HN 0.643 nan 8.150 nan 0.000 0.465 54 I N 3.742 124.470 120.570 0.264 0.000 2.328 54 I HA 0.292 4.458 4.170 -0.007 0.000 0.287 54 I C -0.701 175.543 176.117 0.212 0.000 1.012 54 I CA -0.145 61.319 61.300 0.273 0.000 1.195 54 I CB 1.070 39.206 38.000 0.226 0.000 1.350 54 I HN 0.501 nan 8.210 nan 0.000 0.464 55 L N 6.323 127.670 121.223 0.207 0.000 2.322 55 L HA 0.560 4.895 4.340 -0.007 0.000 0.279 55 L C -0.462 176.519 176.870 0.186 0.000 1.036 55 L CA -0.956 53.999 54.840 0.191 0.000 0.807 55 L CB 1.339 43.511 42.059 0.189 0.000 1.226 55 L HN 0.422 nan 8.230 nan 0.000 0.433 56 K N 1.017 121.534 120.400 0.195 0.000 2.345 56 K HA 0.735 5.051 4.320 -0.007 0.000 0.255 56 K C -0.506 176.196 176.600 0.170 0.000 0.934 56 K CA -0.359 56.053 56.287 0.207 0.000 0.801 56 K CB 2.253 34.935 32.500 0.304 0.000 1.137 56 K HN 0.600 nan 8.250 nan 0.000 0.424 57 T N 0.470 115.111 114.554 0.146 0.000 2.661 57 T HA 0.419 4.765 4.350 -0.007 0.000 0.305 57 T C -1.270 173.487 174.700 0.095 0.000 1.441 57 T CA -0.867 61.295 62.100 0.103 0.000 0.999 57 T CB 0.758 69.694 68.868 0.113 0.000 1.650 57 T HN 0.509 nan 8.240 nan 0.000 0.489 58 R N 1.109 121.652 120.500 0.072 0.000 2.500 58 R HA 0.373 4.709 4.340 -0.007 0.000 0.275 58 R C 1.141 177.497 176.300 0.093 0.000 1.051 58 R CA -0.408 55.732 56.100 0.067 0.000 1.088 58 R CB 0.548 30.872 30.300 0.040 0.000 1.063 58 R HN 0.721 nan 8.270 nan 0.000 0.511 59 E N 1.292 121.537 120.200 0.076 0.000 2.077 59 E HA -0.214 4.132 4.350 -0.007 0.000 0.193 59 E C 1.138 177.816 176.600 0.129 0.000 0.989 59 E CA 1.602 58.052 56.400 0.084 0.000 0.800 59 E CB 0.041 29.768 29.700 0.045 0.000 0.746 59 E HN 0.645 nan 8.360 nan 0.000 0.452 60 D N 0.603 121.061 120.400 0.096 0.000 2.371 60 D HA -0.150 4.486 4.640 -0.007 0.000 0.221 60 D C 1.592 177.953 176.300 0.101 0.000 0.986 60 D CA 0.624 54.679 54.000 0.092 0.000 0.899 60 D CB 0.001 40.834 40.800 0.056 0.000 0.902 60 D HN 0.268 nan 8.370 nan 0.000 0.530 61 L N -0.541 120.755 121.223 0.121 0.000 2.607 61 L HA 0.155 4.491 4.340 -0.007 0.000 0.228 61 L C 2.176 179.140 176.870 0.155 0.000 1.123 61 L CA -0.480 54.422 54.840 0.104 0.000 0.890 61 L CB -0.168 41.939 42.059 0.080 0.000 1.103 61 L HN 0.156 nan 8.230 nan 0.000 0.468 62 W N 1.962 123.273 121.300 0.018 0.000 2.298 62 W HA -0.268 4.387 4.660 -0.008 0.000 0.328 62 W C 1.940 178.470 176.519 0.019 0.000 1.259 62 W CA 1.656 59.014 57.345 0.022 0.000 1.251 62 W CB 0.099 29.573 29.460 0.022 0.000 1.161 62 W HN 0.156 nan 8.180 nan 0.000 0.466 63 E N 0.401 120.424 120.200 -0.295 0.000 2.070 63 E HA -0.305 4.041 4.350 -0.007 0.000 0.197 63 E C 1.865 178.272 176.600 -0.321 0.000 1.004 63 E CA 2.071 58.207 56.400 -0.439 0.000 0.805 63 E CB -0.957 28.641 29.700 -0.169 0.000 0.744 63 E HN 0.579 nan 8.360 nan 0.000 0.451 64 E N 0.319 120.423 120.200 -0.161 0.000 2.110 64 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 64 E C 2.169 178.694 176.600 -0.125 0.000 0.988 64 E CA 0.678 57.011 56.400 -0.112 0.000 0.804 64 E CB -0.043 29.627 29.700 -0.051 0.000 0.745 64 E HN 0.083 nan 8.360 nan 0.000 0.458 65 L N 1.530 122.678 121.223 -0.124 0.000 2.056 65 L HA -0.125 4.211 4.340 -0.007 0.000 0.207 65 L C 2.287 179.046 176.870 -0.186 0.000 1.078 65 L CA 1.921 56.711 54.840 -0.084 0.000 0.749 65 L CB -0.501 41.578 42.059 0.033 0.000 0.901 65 L HN -0.014 nan 8.230 nan 0.000 0.433 66 K N -0.732 119.392 120.400 -0.461 0.000 2.032 66 K HA -0.197 4.119 4.320 -0.007 0.000 0.209 66 K C 1.907 178.333 176.600 -0.290 0.000 1.048 66 K CA 1.651 57.603 56.287 -0.559 0.000 0.927 66 K CB -0.077 31.774 32.500 -1.082 0.000 0.712 66 K HN 0.332 nan 8.250 nan 0.000 0.441 67 E N 0.481 120.529 120.200 -0.253 0.000 2.150 67 E HA -0.181 4.165 4.350 -0.007 0.000 0.193 67 E C 2.087 178.636 176.600 -0.086 0.000 0.985 67 E CA 0.857 57.169 56.400 -0.147 0.000 0.814 67 E CB -0.131 29.493 29.700 -0.127 0.000 0.752 67 E HN 0.184 nan 8.360 nan 0.000 0.466 68 R N 1.097 121.550 120.500 -0.077 0.000 2.075 68 R HA 0.019 4.355 4.340 -0.007 0.000 0.232 68 R C 2.279 178.577 176.300 -0.002 0.000 1.126 68 R CA 0.880 56.961 56.100 -0.032 0.000 0.963 68 R CB -0.649 29.636 30.300 -0.024 0.000 0.858 68 R HN 0.156 nan 8.270 nan 0.000 0.435 69 I N 0.564 121.135 120.570 0.000 0.000 2.226 69 I HA -0.289 3.877 4.170 -0.007 0.000 0.245 69 I C 2.006 178.166 176.117 0.072 0.000 1.100 69 I CA 1.468 62.806 61.300 0.063 0.000 1.374 69 I CB -0.248 37.794 38.000 0.070 0.000 1.057 69 I HN 0.174 nan 8.210 nan 0.000 0.413 70 K N 0.696 121.099 120.400 0.006 0.000 2.103 70 K HA -0.210 4.105 4.320 -0.007 0.000 0.207 70 K C 1.914 178.534 176.600 0.033 0.000 1.048 70 K CA 1.517 57.807 56.287 0.004 0.000 0.930 70 K CB -0.162 32.315 32.500 -0.038 0.000 0.716 70 K HN 0.460 nan 8.250 nan 0.000 0.444 71 E N 0.618 120.831 120.200 0.022 0.000 2.107 71 E HA -0.110 4.236 4.350 -0.007 0.000 0.191 71 E C 1.990 178.614 176.600 0.040 0.000 0.982 71 E CA 0.810 57.224 56.400 0.023 0.000 0.809 71 E CB 0.010 29.714 29.700 0.006 0.000 0.756 71 E HN 0.245 nan 8.360 nan 0.000 0.459 72 L N 0.000 121.255 121.223 0.053 0.000 2.307 72 L HA 0.040 4.376 4.340 -0.007 0.000 0.211 72 L C 1.102 178.014 176.870 0.070 0.000 1.099 72 L CA 0.027 54.897 54.840 0.049 0.000 0.816 72 L CB -0.202 41.881 42.059 0.041 0.000 0.952 72 L HN 0.102 nan 8.230 nan 0.000 0.455 73 H N 1.989 121.082 119.070 0.039 0.000 2.964 73 H HA -0.008 4.544 4.556 -0.007 0.000 0.328 73 H C -1.211 174.121 175.328 0.006 0.000 1.030 73 H CA -0.890 55.179 56.048 0.034 0.000 1.445 73 H CB 0.973 30.720 29.762 -0.025 0.000 1.449 73 H HN -0.080 nan 8.280 nan 0.000 0.581 74 P HA -0.154 nan 4.420 nan 0.000 0.221 74 P C -0.382 176.993 177.300 0.126 0.000 1.150 74 P CA 0.860 63.965 63.100 0.010 0.000 0.800 74 P CB 0.365 31.981 31.700 -0.141 0.000 0.787 75 Y N 1.378 121.843 120.300 0.275 0.000 2.346 75 Y HA 0.033 4.579 4.550 -0.007 0.000 0.330 75 Y C 1.850 177.734 175.900 -0.028 0.000 1.178 75 Y CA -0.537 57.584 58.100 0.034 0.000 1.331 75 Y CB 0.022 38.405 38.460 -0.130 0.000 1.253 75 Y HN -0.133 nan 8.280 nan 0.000 0.529 76 D N 1.269 121.744 120.400 0.126 0.000 2.183 76 D HA -0.033 4.603 4.640 -0.007 0.000 0.203 76 D C -0.107 176.205 176.300 0.020 0.000 0.969 76 D CA 1.222 55.268 54.000 0.075 0.000 0.842 76 D CB 0.353 41.216 40.800 0.105 0.000 0.957 76 D HN 0.170 nan 8.370 nan 0.000 0.484 77 V N 3.579 123.454 119.914 -0.065 0.000 2.383 77 V HA 0.199 4.315 4.120 -0.007 0.000 0.261 77 V C -2.179 173.760 176.094 -0.258 0.000 0.987 77 V CA -1.149 61.086 62.300 -0.108 0.000 0.853 77 V CB 1.476 33.284 31.823 -0.024 0.000 1.095 77 V HN -0.007 nan 8.190 nan 0.000 0.461 78 P HA 0.514 nan 4.420 nan 0.000 0.276 78 P C -0.516 176.566 177.300 -0.364 0.000 1.244 78 P CA -0.292 62.496 63.100 -0.520 0.000 0.801 78 P CB 1.855 32.903 31.700 -1.087 0.000 1.006 79 A N 2.562 125.171 122.820 -0.352 0.000 2.276 79 A HA 0.537 4.853 4.320 -0.007 0.000 0.300 79 A C 0.129 177.619 177.584 -0.155 0.000 1.235 79 A CA -0.671 51.247 52.037 -0.199 0.000 0.867 79 A CB -0.411 18.486 19.000 -0.171 0.000 1.137 79 A HN 0.482 nan 8.150 nan 0.000 0.527 80 I N 4.597 125.149 120.570 -0.031 0.000 2.595 80 I HA 0.254 4.420 4.170 -0.007 0.000 0.275 80 I C -0.844 175.422 176.117 0.248 0.000 1.092 80 I CA 0.042 61.398 61.300 0.093 0.000 1.145 80 I CB 0.657 38.704 38.000 0.079 0.000 1.276 80 I HN 0.501 nan 8.210 nan 0.000 0.497 81 I N 5.050 125.735 120.570 0.191 0.000 2.331 81 I HA 0.358 4.524 4.170 -0.007 0.000 0.292 81 I C 0.422 176.560 176.117 0.036 0.000 0.998 81 I CA -0.393 60.993 61.300 0.144 0.000 1.267 81 I CB 1.193 39.285 38.000 0.154 0.000 1.386 81 I HN 0.508 nan 8.210 nan 0.000 0.476 82 R N 7.760 128.129 120.500 -0.218 0.000 2.294 82 R HA 0.664 5.000 4.340 -0.007 0.000 0.319 82 R C -1.413 174.695 176.300 -0.320 0.000 0.984 82 R CA -0.449 55.326 56.100 -0.542 0.000 0.861 82 R CB 0.939 30.340 30.300 -1.499 0.000 1.104 82 R HN 0.636 nan 8.270 nan 0.000 0.451 83 I N 4.121 124.563 120.570 -0.215 0.000 2.439 83 I HA 0.196 4.362 4.170 -0.007 0.000 0.285 83 I C -0.761 175.280 176.117 -0.127 0.000 1.021 83 I CA -1.057 60.158 61.300 -0.141 0.000 1.091 83 I CB 1.990 39.941 38.000 -0.081 0.000 1.242 83 I HN 0.565 nan 8.210 nan 0.000 0.439 84 D N 5.301 125.625 120.400 -0.126 0.000 2.382 84 D HA 0.172 4.808 4.640 -0.007 0.000 0.245 84 D C -0.185 176.085 176.300 -0.050 0.000 1.120 84 D CA 0.043 53.989 54.000 -0.090 0.000 0.890 84 D CB 1.618 42.368 40.800 -0.083 0.000 1.201 84 D HN 0.031 nan 8.370 nan 0.000 0.433 85 V N 3.226 123.125 119.914 -0.025 0.000 2.406 85 V HA 0.037 4.153 4.120 -0.007 0.000 0.272 85 V C 1.185 177.275 176.094 -0.006 0.000 1.043 85 V CA -0.328 61.967 62.300 -0.009 0.000 0.915 85 V CB 1.389 33.222 31.823 0.017 0.000 0.988 85 V HN 0.484 nan 8.190 nan 0.000 0.466 86 D N 2.460 122.853 120.400 -0.012 0.000 2.178 86 D HA -0.020 4.616 4.640 -0.007 0.000 0.202 86 D C 0.334 176.635 176.300 0.001 0.000 0.974 86 D CA 1.328 55.323 54.000 -0.008 0.000 0.841 86 D CB 0.541 41.333 40.800 -0.014 0.000 0.953 86 D HN 0.635 nan 8.370 nan 0.000 0.478 87 D N -1.072 119.330 120.400 0.004 0.000 2.694 87 D HA 0.327 4.963 4.640 -0.007 0.000 0.260 87 D C -1.790 174.519 176.300 0.015 0.000 1.250 87 D CA -0.586 53.422 54.000 0.013 0.000 0.763 87 D CB 2.261 43.065 40.800 0.007 0.000 1.311 87 D HN -0.174 nan 8.370 nan 0.000 0.420 88 V N 1.619 121.552 119.914 0.032 0.000 3.167 88 V HA 0.448 4.564 4.120 -0.007 0.000 0.293 88 V C -1.412 174.717 176.094 0.059 0.000 1.379 88 V CA -0.868 61.455 62.300 0.037 0.000 1.019 88 V CB 2.114 33.988 31.823 0.084 0.000 1.115 88 V HN 0.743 nan 8.190 nan 0.000 0.442 89 N N 3.281 122.013 118.700 0.053 0.000 2.458 89 N HA -0.017 4.719 4.740 -0.007 0.000 0.258 89 N C 0.616 176.201 175.510 0.125 0.000 1.219 89 N CA 0.711 53.805 53.050 0.072 0.000 0.902 89 N CB 1.094 39.614 38.487 0.055 0.000 1.076 89 N HN 0.935 nan 8.380 nan 0.000 0.455 90 E N 0.909 121.166 120.200 0.095 0.000 2.097 90 E HA -0.281 4.065 4.350 -0.007 0.000 0.196 90 E C 0.841 177.514 176.600 0.122 0.000 1.000 90 E CA 1.854 58.313 56.400 0.098 0.000 0.804 90 E CB 0.046 29.785 29.700 0.066 0.000 0.740 90 E HN 0.761 nan 8.360 nan 0.000 0.454 91 D N -0.260 120.213 120.400 0.121 0.000 2.144 91 D HA -0.246 4.390 4.640 -0.007 0.000 0.199 91 D C 1.952 178.365 176.300 0.188 0.000 0.984 91 D CA 1.080 55.156 54.000 0.127 0.000 0.834 91 D CB -0.866 39.991 40.800 0.095 0.000 0.955 91 D HN 0.384 nan 8.370 nan 0.000 0.465 92 Y N 0.883 121.244 120.300 0.103 0.000 2.200 92 Y HA -0.089 4.456 4.550 -0.008 0.000 0.290 92 Y C 2.391 178.450 175.900 0.265 0.000 1.137 92 Y CA 0.916 59.114 58.100 0.162 0.000 1.163 92 Y CB -0.297 38.211 38.460 0.081 0.000 0.988 92 Y HN -0.038 nan 8.280 nan 0.000 0.518 93 L N 1.063 122.467 121.223 0.302 0.000 2.012 93 L HA -0.215 4.121 4.340 -0.007 0.000 0.210 93 L C 2.125 179.049 176.870 0.091 0.000 1.073 93 L CA 1.958 56.915 54.840 0.196 0.000 0.748 93 L CB -0.779 41.376 42.059 0.161 0.000 0.891 93 L HN 0.118 nan 8.230 nan 0.000 0.431 94 K N -1.535 118.923 120.400 0.097 0.000 2.063 94 K HA -0.261 4.055 4.320 -0.007 0.000 0.208 94 K C 1.952 178.571 176.600 0.031 0.000 1.048 94 K CA 1.976 58.297 56.287 0.056 0.000 0.928 94 K CB -0.608 31.934 32.500 0.070 0.000 0.713 94 K HN 0.546 nan 8.250 nan 0.000 0.442 95 W N 1.944 123.170 121.300 -0.122 0.000 2.358 95 W HA -0.180 4.477 4.660 -0.005 0.000 0.303 95 W C 1.768 178.164 176.519 -0.204 0.000 1.208 95 W CA 1.096 58.339 57.345 -0.170 0.000 1.274 95 W CB -0.305 29.011 29.460 -0.241 0.000 1.138 95 W HN 0.021 nan 8.180 nan 0.000 0.515 96 L N 0.501 121.536 121.223 -0.312 0.000 2.083 96 L HA -0.158 4.178 4.340 -0.007 0.000 0.209 96 L C 2.325 178.974 176.870 -0.368 0.000 1.083 96 L CA 1.829 56.371 54.840 -0.496 0.000 0.752 96 L CB -0.485 41.495 42.059 -0.131 0.000 0.899 96 L HN 0.065 nan 8.230 nan 0.000 0.433 97 I N -0.286 120.160 120.570 -0.206 0.000 2.252 97 I HA -0.269 3.897 4.170 -0.007 0.000 0.245 97 I C 2.534 178.541 176.117 -0.183 0.000 1.102 97 I CA 1.479 62.695 61.300 -0.141 0.000 1.385 97 I CB -0.408 37.552 38.000 -0.066 0.000 1.064 97 I HN 0.415 nan 8.210 nan 0.000 0.414 98 E N 1.042 121.104 120.200 -0.230 0.000 2.150 98 E HA -0.224 4.122 4.350 -0.007 0.000 0.193 98 E C 1.818 178.247 176.600 -0.286 0.000 0.985 98 E CA 1.019 57.288 56.400 -0.217 0.000 0.814 98 E CB 0.183 29.767 29.700 -0.193 0.000 0.752 98 E HN 0.393 nan 8.360 nan 0.000 0.466 99 E N 0.500 120.415 120.200 -0.476 0.000 2.285 99 E HA -0.041 4.305 4.350 -0.007 0.000 0.194 99 E C 0.823 177.253 176.600 -0.284 0.000 0.997 99 E CA 0.807 56.927 56.400 -0.467 0.000 0.845 99 E CB 0.115 29.319 29.700 -0.827 0.000 0.782 99 E HN 0.305 nan 8.360 nan 0.000 0.491 100 T N 0.131 114.544 114.554 -0.235 0.000 2.907 100 T HA 0.352 4.698 4.350 -0.007 0.000 0.284 100 T C 0.250 174.893 174.700 -0.095 0.000 1.004 100 T CA -1.072 60.946 62.100 -0.137 0.000 1.063 100 T CB 1.791 70.597 68.868 -0.103 0.000 0.992 100 T HN -0.018 nan 8.240 nan 0.000 0.483 101 K N 1.967 122.328 120.400 -0.064 0.000 2.485 101 K HA 0.171 4.487 4.320 -0.007 0.000 0.277 101 K C -0.261 176.316 176.600 -0.038 0.000 0.990 101 K CA -0.460 55.799 56.287 -0.047 0.000 0.994 101 K CB 0.190 32.670 32.500 -0.033 0.000 0.906 101 K HN 0.783 nan 8.250 nan 0.000 0.488 102 K N 0.000 120.379 120.400 -0.034 0.000 2.780 102 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 102 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 102 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543