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 1zyr_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 0.950 121.137 120.200 -0.022 0.000 2.373 3 E HA 0.338 4.688 4.350 -0.000 0.000 0.267 3 E C -2.288 174.287 176.600 -0.041 0.000 1.032 3 E CA -1.358 55.021 56.400 -0.036 0.000 0.889 3 E CB -0.179 29.491 29.700 -0.049 0.000 0.984 3 E HN 0.209 nan 8.360 nan 0.000 0.425 4 P HA -0.044 nan 4.420 nan 0.000 0.250 4 P C 0.278 177.551 177.300 -0.045 0.000 1.161 4 P CA 0.967 64.043 63.100 -0.040 0.000 0.863 4 P CB -0.229 31.444 31.700 -0.045 0.000 0.827 5 G N 3.652 112.433 108.800 -0.032 0.000 2.298 5 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.287 5 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.287 5 G C 0.721 175.583 174.900 -0.062 0.000 1.075 5 G CA 0.030 45.113 45.100 -0.029 0.000 0.960 5 G HN 0.546 nan 8.290 nan 0.000 0.502 6 I N -0.463 120.059 120.570 -0.080 0.000 2.226 6 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 6 I C 2.009 178.017 176.117 -0.183 0.000 1.100 6 I CA 2.366 63.540 61.300 -0.211 0.000 1.374 6 I CB -0.063 37.836 38.000 -0.168 0.000 1.057 6 I HN 0.270 nan 8.210 nan 0.000 0.413 7 D N 0.617 121.084 120.400 0.112 0.000 2.117 7 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 7 D C 2.157 178.566 176.300 0.181 0.000 0.982 7 D CA 1.094 55.287 54.000 0.321 0.000 0.828 7 D CB -0.057 40.869 40.800 0.210 0.000 0.967 7 D HN 0.423 nan 8.370 nan 0.000 0.464 8 K N 0.525 120.969 120.400 0.074 0.000 2.034 8 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 8 K C 2.387 179.012 176.600 0.041 0.000 1.051 8 K CA 0.919 57.234 56.287 0.048 0.000 0.931 8 K CB -0.319 32.191 32.500 0.016 0.000 0.715 8 K HN 0.167 nan 8.250 nan 0.000 0.446 9 L N 0.012 121.222 121.223 -0.022 0.000 1.994 9 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 9 L C 2.405 179.281 176.870 0.010 0.000 1.071 9 L CA 1.382 56.187 54.840 -0.060 0.000 0.745 9 L CB -0.613 41.335 42.059 -0.185 0.000 0.892 9 L HN 0.139 nan 8.230 nan 0.000 0.431 10 F N 0.442 120.383 119.950 -0.015 0.000 2.135 10 F HA -0.326 4.201 4.527 -0.000 0.000 0.300 10 F C 2.395 178.188 175.800 -0.012 0.000 1.074 10 F CA 0.910 58.898 58.000 -0.020 0.000 1.262 10 F CB -0.545 38.444 39.000 -0.018 0.000 1.013 10 F HN 0.187 nan 8.300 nan 0.000 0.489 11 G N -0.586 108.332 108.800 0.197 0.000 2.443 11 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 11 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 11 G C 1.334 176.301 174.900 0.112 0.000 1.131 11 G CA 0.429 45.602 45.100 0.122 0.000 0.775 11 G HN 0.317 nan 8.290 nan 0.000 0.547 12 M N 0.780 120.451 119.600 0.118 0.000 2.691 12 M HA 0.195 4.675 4.480 -0.000 0.000 0.227 12 M C -0.225 176.187 176.300 0.187 0.000 1.120 12 M CA 0.107 55.506 55.300 0.165 0.000 1.034 12 M CB 0.272 32.977 32.600 0.175 0.000 1.675 12 M HN 0.085 nan 8.290 nan 0.000 0.514 13 V N -3.402 116.585 119.914 0.122 0.000 2.841 13 V HA 0.298 4.418 4.120 -0.000 0.000 0.310 13 V C 0.307 176.449 176.094 0.080 0.000 1.090 13 V CA -1.045 61.316 62.300 0.101 0.000 0.930 13 V CB 1.622 33.457 31.823 0.020 0.000 1.014 13 V HN 0.343 nan 8.190 nan 0.000 0.425 14 D N 1.080 121.528 120.400 0.080 0.000 2.378 14 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 14 D C 0.553 176.855 176.300 0.003 0.000 1.012 14 D CA 0.813 54.838 54.000 0.042 0.000 0.905 14 D CB 0.933 41.763 40.800 0.050 0.000 0.895 14 D HN 0.583 nan 8.370 nan 0.000 0.532 15 S N -0.801 114.897 115.700 -0.003 0.000 2.548 15 S HA 0.172 4.642 4.470 -0.000 0.000 0.278 15 S C 0.280 174.839 174.600 -0.069 0.000 1.150 15 S CA -0.851 57.310 58.200 -0.065 0.000 0.907 15 S CB 2.124 65.293 63.200 -0.053 0.000 1.108 15 S HN 0.051 nan 8.310 nan 0.000 0.459 16 K N 2.536 122.827 120.400 -0.180 0.000 1.986 16 K HA -0.200 4.120 4.320 -0.000 0.000 0.230 16 K C 0.728 177.344 176.600 0.026 0.000 1.048 16 K CA 2.545 58.765 56.287 -0.111 0.000 1.008 16 K CB -0.591 31.670 32.500 -0.398 0.000 0.737 16 K HN 0.771 nan 8.250 nan 0.000 0.447 17 Y N 0.664 121.000 120.300 0.059 0.000 2.821 17 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 17 Y C 2.218 178.126 175.900 0.013 0.000 1.160 17 Y CA 1.119 59.240 58.100 0.035 0.000 1.468 17 Y CB -0.822 37.653 38.460 0.024 0.000 0.962 17 Y HN 0.283 nan 8.280 nan 0.000 0.579 18 R N -0.302 120.265 120.500 0.112 0.000 2.146 18 R HA 0.024 4.364 4.340 -0.000 0.000 0.206 18 R C 2.037 178.314 176.300 -0.038 0.000 1.049 18 R CA 0.243 56.365 56.100 0.036 0.000 1.029 18 R CB -0.329 29.976 30.300 0.009 0.000 0.949 18 R HN 0.339 nan 8.270 nan 0.000 0.471 19 L N 1.271 122.466 121.223 -0.047 0.000 2.129 19 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 19 L C 1.651 178.470 176.870 -0.084 0.000 1.087 19 L CA 2.044 56.814 54.840 -0.117 0.000 0.757 19 L CB -0.459 41.542 42.059 -0.096 0.000 0.896 19 L HN 0.185 nan 8.230 nan 0.000 0.434 20 T N -1.471 113.076 114.554 -0.011 0.000 2.701 20 T HA -0.147 4.203 4.350 -0.000 0.000 0.263 20 T C 1.929 176.618 174.700 -0.019 0.000 1.040 20 T CA 1.592 63.690 62.100 -0.004 0.000 1.147 20 T CB -0.444 68.449 68.868 0.041 0.000 0.865 20 T HN 0.201 nan 8.240 nan 0.000 0.426 21 V N 1.293 121.202 119.914 -0.008 0.000 2.332 21 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 21 V C 2.606 178.678 176.094 -0.038 0.000 1.055 21 V CA 1.296 63.589 62.300 -0.012 0.000 1.038 21 V CB -0.797 31.030 31.823 0.007 0.000 0.651 21 V HN 0.283 nan 8.190 nan 0.000 0.450 22 V N -0.146 119.717 119.914 -0.087 0.000 2.214 22 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 22 V C 2.398 178.443 176.094 -0.083 0.000 1.045 22 V CA 2.370 64.595 62.300 -0.126 0.000 0.993 22 V CB -0.564 31.077 31.823 -0.305 0.000 0.633 22 V HN 0.383 nan 8.190 nan 0.000 0.449 23 V N 0.507 120.365 119.914 -0.093 0.000 2.250 23 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 23 V C 2.699 178.774 176.094 -0.032 0.000 1.060 23 V CA 2.342 64.608 62.300 -0.058 0.000 1.030 23 V CB -1.529 30.257 31.823 -0.061 0.000 0.643 23 V HN 0.611 nan 8.190 nan 0.000 0.445 24 A N -0.522 122.281 122.820 -0.028 0.000 1.948 24 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 24 A C 2.316 179.892 177.584 -0.013 0.000 1.177 24 A CA 2.229 54.257 52.037 -0.015 0.000 0.636 24 A CB -0.430 18.563 19.000 -0.011 0.000 0.815 24 A HN 0.607 nan 8.150 nan 0.000 0.449 25 K N -1.461 118.929 120.400 -0.016 0.000 2.262 25 K HA -0.012 4.308 4.320 -0.000 0.000 0.200 25 K C 2.157 178.746 176.600 -0.018 0.000 1.049 25 K CA 0.863 57.144 56.287 -0.010 0.000 0.979 25 K CB 0.015 32.513 32.500 -0.003 0.000 0.773 25 K HN 0.302 nan 8.250 nan 0.000 0.474 26 R N 1.455 121.940 120.500 -0.026 0.000 2.189 26 R HA 0.030 4.370 4.340 -0.000 0.000 0.218 26 R C 1.598 177.864 176.300 -0.057 0.000 1.074 26 R CA 1.340 57.418 56.100 -0.037 0.000 0.991 26 R CB -0.340 29.944 30.300 -0.026 0.000 0.883 26 R HN 0.141 nan 8.270 nan 0.000 0.457 27 A N 0.047 122.842 122.820 -0.041 0.000 1.871 27 A HA -0.033 4.287 4.320 -0.000 0.000 0.211 27 A C 1.965 179.522 177.584 -0.046 0.000 1.207 27 A CA 0.835 52.842 52.037 -0.050 0.000 0.620 27 A CB -0.394 18.597 19.000 -0.014 0.000 0.860 27 A HN 0.431 nan 8.150 nan 0.000 0.450 28 Q N 0.030 119.818 119.800 -0.020 0.000 2.047 28 Q HA -0.328 4.012 4.340 -0.000 0.000 0.211 28 Q C 2.224 178.227 176.000 0.004 0.000 1.005 28 Q CA 2.382 58.183 55.803 -0.004 0.000 0.866 28 Q CB -0.389 28.354 28.738 0.008 0.000 0.938 28 Q HN 0.948 nan 8.270 nan 0.000 0.414 29 Q N -0.108 119.697 119.800 0.009 0.000 2.472 29 Q HA -0.042 4.298 4.340 -0.000 0.000 0.208 29 Q C 1.494 177.460 176.000 -0.058 0.000 0.958 29 Q CA 0.428 56.257 55.803 0.043 0.000 0.932 29 Q CB 0.031 28.782 28.738 0.021 0.000 1.007 29 Q HN 0.245 nan 8.270 nan 0.000 0.508 30 L N 0.352 121.495 121.223 -0.133 0.000 2.591 30 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 30 L C 1.074 177.750 176.870 -0.324 0.000 1.133 30 L CA 0.615 55.273 54.840 -0.304 0.000 0.880 30 L CB 0.142 41.975 42.059 -0.375 0.000 1.033 30 L HN 0.421 nan 8.230 nan 0.000 0.450 31 L N -2.540 118.641 121.223 -0.070 0.000 3.112 31 L HA 0.197 4.537 4.340 -0.000 0.000 0.166 31 L C 2.329 179.232 176.870 0.055 0.000 1.170 31 L CA -0.089 54.817 54.840 0.110 0.000 0.854 31 L CB -0.187 41.930 42.059 0.097 0.000 1.424 31 L HN -0.063 nan 8.230 nan 0.000 0.542 32 R N 0.066 120.562 120.500 -0.005 0.000 2.171 32 R HA -0.210 4.130 4.340 -0.000 0.000 0.232 32 R C 1.252 177.482 176.300 -0.116 0.000 1.116 32 R CA 1.995 58.044 56.100 -0.084 0.000 0.901 32 R CB -0.641 29.573 30.300 -0.143 0.000 0.850 32 R HN 0.419 nan 8.270 nan 0.000 0.431 33 H N 0.524 119.577 119.070 -0.029 0.000 4.313 33 H HA 0.134 4.690 4.556 -0.000 0.000 0.194 33 H C 0.750 176.059 175.328 -0.031 0.000 1.339 33 H CA 0.918 56.947 56.048 -0.032 0.000 1.317 33 H CB -1.119 28.603 29.762 -0.067 0.000 1.521 33 H HN 0.581 nan 8.280 nan 0.000 0.809 34 G N 0.049 108.889 108.800 0.067 0.000 2.725 34 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 34 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 34 G C -0.166 174.798 174.900 0.107 0.000 1.357 34 G CA -0.031 45.126 45.100 0.093 0.000 0.866 34 G HN 0.409 nan 8.290 nan 0.000 0.548 35 F N -0.375 119.533 119.950 -0.071 0.000 2.831 35 F HA 0.399 4.926 4.527 -0.000 0.000 0.334 35 F C 2.029 177.748 175.800 -0.135 0.000 1.071 35 F CA 0.298 58.205 58.000 -0.156 0.000 1.172 35 F CB 0.454 39.351 39.000 -0.172 0.000 1.054 35 F HN 0.248 nan 8.300 nan 0.000 0.572 36 K N 0.693 121.127 120.400 0.058 0.000 2.437 36 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 36 K C -0.092 176.543 176.600 0.058 0.000 1.024 36 K CA 0.159 56.493 56.287 0.079 0.000 1.148 36 K CB -0.742 31.859 32.500 0.168 0.000 0.860 36 K HN 0.233 nan 8.250 nan 0.000 0.515 37 N N 1.117 119.723 118.700 -0.155 0.000 2.542 37 N HA -0.053 4.687 4.740 -0.000 0.000 0.234 37 N C 0.003 175.370 175.510 -0.239 0.000 1.257 37 N CA 0.229 53.016 53.050 -0.439 0.000 0.883 37 N CB 0.150 38.235 38.487 -0.670 0.000 1.197 37 N HN -0.034 nan 8.380 nan 0.000 0.488 38 T N -0.555 113.956 114.554 -0.072 0.000 2.910 38 T HA 0.211 4.561 4.350 -0.000 0.000 0.293 38 T C 1.179 175.914 174.700 0.059 0.000 1.015 38 T CA -0.724 61.376 62.100 -0.000 0.000 1.094 38 T CB 0.814 69.748 68.868 0.110 0.000 0.968 38 T HN 0.120 nan 8.240 nan 0.000 0.521 39 V N 3.009 122.960 119.914 0.062 0.000 3.444 39 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 39 V C -0.434 175.704 176.094 0.074 0.000 1.371 39 V CA -0.236 62.102 62.300 0.064 0.000 1.141 39 V CB -1.189 30.661 31.823 0.046 0.000 1.037 39 V HN 0.679 nan 8.190 nan 0.000 0.433 40 L N -2.651 118.631 121.223 0.099 0.000 2.676 40 L HA 0.915 5.255 4.340 -0.000 0.000 0.262 40 L C -0.382 176.564 176.870 0.126 0.000 0.932 40 L CA -0.093 54.801 54.840 0.090 0.000 0.932 40 L CB 1.233 43.332 42.059 0.067 0.000 1.355 40 L HN 0.062 nan 8.230 nan 0.000 0.421 41 E N 1.993 122.255 120.200 0.104 0.000 3.091 41 E HA 0.296 4.646 4.350 -0.000 0.000 0.264 41 E C -1.618 175.029 176.600 0.078 0.000 1.170 41 E CA 0.615 57.091 56.400 0.126 0.000 1.898 41 E CB -0.183 29.605 29.700 0.147 0.000 2.460 41 E HN 0.473 nan 8.360 nan 0.000 1.009 42 P HA -0.290 nan 4.420 nan 0.000 0.232 42 P C 0.209 177.521 177.300 0.020 0.000 1.150 42 P CA 2.563 65.678 63.100 0.026 0.000 0.911 42 P CB 0.004 31.720 31.700 0.025 0.000 0.776 43 E N -2.700 117.520 120.200 0.033 0.000 4.559 43 E HA 0.203 4.553 4.350 -0.000 0.000 0.154 43 E C -0.385 176.245 176.600 0.050 0.000 1.183 43 E CA -0.664 55.755 56.400 0.033 0.000 0.787 43 E CB -0.311 29.401 29.700 0.022 0.000 2.055 43 E HN -0.347 nan 8.360 nan 0.000 0.445 44 E N 1.454 121.673 120.200 0.031 0.000 2.175 44 E HA 0.024 4.374 4.350 -0.000 0.000 0.247 44 E C -0.738 175.857 176.600 -0.008 0.000 1.259 44 E CA 0.443 56.854 56.400 0.017 0.000 0.969 44 E CB 0.002 29.702 29.700 0.001 0.000 1.051 44 E HN 0.182 nan 8.360 nan 0.000 0.448 45 R N 2.717 123.211 120.500 -0.010 0.000 2.987 45 R HA 0.537 4.877 4.340 -0.000 0.000 0.248 45 R C -2.344 173.824 176.300 -0.219 0.000 1.264 45 R CA -2.435 53.597 56.100 -0.114 0.000 1.026 45 R CB -1.060 29.205 30.300 -0.058 0.000 1.286 45 R HN 0.199 nan 8.270 nan 0.000 0.483 46 P HA -0.071 nan 4.420 nan 0.000 0.271 46 P C -0.725 176.343 177.300 -0.387 0.000 1.197 46 P CA 0.755 63.533 63.100 -0.537 0.000 0.777 46 P CB 0.324 31.387 31.700 -1.060 0.000 0.827 47 K N 0.068 120.281 120.400 -0.312 0.000 2.653 47 K HA 0.516 4.836 4.320 -0.000 0.000 0.274 47 K C -0.778 175.710 176.600 -0.187 0.000 0.974 47 K CA -0.949 55.160 56.287 -0.298 0.000 0.868 47 K CB 0.926 33.289 32.500 -0.228 0.000 1.408 47 K HN 0.469 nan 8.250 nan 0.000 0.397 48 M N -0.257 119.242 119.600 -0.169 0.000 2.555 48 M HA 0.415 4.895 4.480 -0.000 0.000 0.265 48 M C -0.480 175.775 176.300 -0.074 0.000 1.020 48 M CA -0.731 54.509 55.300 -0.099 0.000 1.162 48 M CB 1.533 34.086 32.600 -0.077 0.000 1.557 48 M HN 0.607 nan 8.290 nan 0.000 0.643 49 Q N -0.749 119.022 119.800 -0.049 0.000 2.028 49 Q HA 0.210 4.550 4.340 -0.000 0.000 0.207 49 Q C 0.684 176.672 176.000 -0.018 0.000 0.776 49 Q CA 0.082 55.866 55.803 -0.032 0.000 1.015 49 Q CB 1.316 30.039 28.738 -0.025 0.000 1.215 49 Q HN 0.914 nan 8.270 nan 0.000 0.445 50 T N 0.795 115.339 114.554 -0.017 0.000 2.904 50 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 50 T C 1.336 176.035 174.700 -0.001 0.000 1.059 50 T CA 1.221 63.316 62.100 -0.008 0.000 1.137 50 T CB 0.053 68.916 68.868 -0.007 0.000 0.879 50 T HN 0.291 nan 8.240 nan 0.000 0.467 51 L N -2.436 118.786 121.223 -0.002 0.000 3.010 51 L HA 0.706 5.046 4.340 -0.000 0.000 0.223 51 L C -0.313 176.562 176.870 0.008 0.000 1.864 51 L CA -0.773 54.075 54.840 0.014 0.000 2.442 51 L CB 0.641 42.715 42.059 0.026 0.000 2.319 51 L HN -0.433 nan 8.230 nan 0.000 0.633 52 E N -0.020 120.191 120.200 0.019 0.000 3.068 52 E HA 0.228 4.578 4.350 -0.000 0.000 0.156 52 E C -0.058 176.487 176.600 -0.092 0.000 0.914 52 E CA 0.337 56.732 56.400 -0.009 0.000 1.393 52 E CB 1.186 30.934 29.700 0.081 0.000 1.016 52 E HN 0.738 nan 8.360 nan 0.000 0.434 53 G N 1.315 110.063 108.800 -0.086 0.000 3.939 53 G HA2 0.242 4.202 3.960 -0.000 0.000 0.268 53 G HA3 0.242 4.202 3.960 -0.000 0.000 0.268 53 G C 0.308 175.048 174.900 -0.266 0.000 1.172 53 G CA -0.273 44.761 45.100 -0.111 0.000 1.614 53 G HN 0.171 nan 8.290 nan 0.000 0.639 54 L N 0.597 121.468 121.223 -0.587 0.000 2.998 54 L HA 0.407 4.747 4.340 -0.000 0.000 0.234 54 L C 0.252 177.048 176.870 -0.123 0.000 1.350 54 L CA -0.392 54.298 54.840 -0.250 0.000 1.202 54 L CB -0.246 41.675 42.059 -0.230 0.000 1.583 54 L HN 0.334 nan 8.230 nan 0.000 0.456 55 F N -1.685 118.439 119.950 0.291 0.000 2.706 55 F HA 0.209 4.736 4.527 0.000 0.000 0.308 55 F C 1.402 177.369 175.800 0.279 0.000 1.095 55 F CA -0.424 57.808 58.000 0.387 0.000 1.244 55 F CB 0.198 39.334 39.000 0.228 0.000 1.063 55 F HN 0.192 nan 8.300 nan 0.000 0.582 56 D N -0.298 120.210 120.400 0.180 0.000 3.094 56 D HA 0.013 4.654 4.640 -0.000 0.000 0.267 56 D C 0.759 176.575 176.300 -0.807 0.000 1.542 56 D CA 0.983 54.866 54.000 -0.195 0.000 1.157 56 D CB -0.084 40.662 40.800 -0.090 0.000 1.098 56 D HN 0.203 nan 8.370 nan 0.000 0.340 57 D N 0.583 120.700 120.400 -0.470 0.000 2.720 57 D HA 0.251 4.891 4.640 -0.000 0.000 0.285 57 D C -2.250 173.942 176.300 -0.179 0.000 1.359 57 D CA -0.845 52.842 54.000 -0.522 0.000 0.818 57 D CB 0.526 41.114 40.800 -0.353 0.000 1.108 57 D HN 0.046 nan 8.370 nan 0.000 0.474 58 P HA 0.146 nan 4.420 nan 0.000 0.297 58 P C 0.039 177.462 177.300 0.205 0.000 1.303 58 P CA -0.599 62.584 63.100 0.139 0.000 0.753 58 P CB 0.412 32.242 31.700 0.215 0.000 1.281 59 N N -0.208 118.611 118.700 0.198 0.000 2.347 59 N HA -0.062 4.678 4.740 -0.000 0.000 0.278 59 N C 1.218 176.910 175.510 0.304 0.000 1.367 59 N CA -0.109 53.053 53.050 0.187 0.000 0.898 59 N CB 0.195 38.766 38.487 0.139 0.000 1.203 59 N HN 0.338 nan 8.380 nan 0.000 0.491 60 A N 4.095 127.031 122.820 0.193 0.000 1.917 60 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 60 A C 1.792 179.468 177.584 0.153 0.000 1.182 60 A CA 1.880 53.982 52.037 0.109 0.000 0.633 60 A CB -0.416 18.620 19.000 0.060 0.000 0.819 60 A HN 0.930 nan 8.150 nan 0.000 0.448 61 E N -1.110 119.172 120.200 0.137 0.000 2.347 61 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 61 E C 1.387 178.076 176.600 0.148 0.000 1.008 61 E CA 1.194 57.661 56.400 0.112 0.000 0.852 61 E CB -0.703 29.029 29.700 0.054 0.000 0.783 61 E HN 0.427 nan 8.360 nan 0.000 0.505 62 T N 0.150 114.831 114.554 0.212 0.000 3.051 62 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 62 T C 0.511 175.293 174.700 0.137 0.000 1.127 62 T CA 0.961 63.141 62.100 0.134 0.000 1.107 62 T CB -0.143 68.788 68.868 0.105 0.000 0.898 62 T HN 0.353 nan 8.240 nan 0.000 0.517 63 W N 1.405 122.700 121.300 -0.009 0.000 2.651 63 W HA 0.391 5.051 4.660 -0.000 0.000 0.311 63 W C 2.779 179.271 176.519 -0.046 0.000 1.114 63 W CA 0.245 57.574 57.345 -0.026 0.000 1.490 63 W CB -1.355 28.074 29.460 -0.053 0.000 1.182 63 W HN 0.091 nan 8.180 nan 0.000 0.495 64 A N 0.305 123.261 122.820 0.227 0.000 2.001 64 A HA -0.345 3.975 4.320 -0.000 0.000 0.224 64 A C 1.900 179.511 177.584 0.044 0.000 1.203 64 A CA 2.879 54.967 52.037 0.086 0.000 0.667 64 A CB -0.946 18.074 19.000 0.033 0.000 0.823 64 A HN 0.388 nan 8.150 nan 0.000 0.473 65 M N -2.278 117.345 119.600 0.038 0.000 2.081 65 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 65 M C 2.214 178.507 176.300 -0.012 0.000 1.075 65 M CA 1.843 57.136 55.300 -0.012 0.000 1.133 65 M CB -0.226 32.356 32.600 -0.030 0.000 1.330 65 M HN 0.171 nan 8.290 nan 0.000 0.414 66 K N 0.678 121.070 120.400 -0.013 0.000 2.286 66 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 66 K C 1.582 178.175 176.600 -0.010 0.000 1.045 66 K CA 1.389 57.653 56.287 -0.039 0.000 0.935 66 K CB -0.120 32.319 32.500 -0.103 0.000 0.737 66 K HN 0.410 nan 8.250 nan 0.000 0.460 67 E N -0.668 119.548 120.200 0.027 0.000 2.014 67 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 67 E C 1.715 178.337 176.600 0.036 0.000 0.980 67 E CA 0.693 57.119 56.400 0.042 0.000 0.807 67 E CB -0.248 29.494 29.700 0.070 0.000 0.770 67 E HN 0.046 nan 8.360 nan 0.000 0.451 68 L N 1.763 123.004 121.223 0.031 0.000 2.151 68 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 68 L C 2.092 178.986 176.870 0.040 0.000 1.084 68 L CA 1.401 56.264 54.840 0.037 0.000 0.764 68 L CB -0.543 41.508 42.059 -0.015 0.000 0.891 68 L HN 0.184 nan 8.230 nan 0.000 0.435 69 L N -1.121 120.111 121.223 0.015 0.000 2.012 69 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 69 L C 0.834 177.722 176.870 0.029 0.000 1.073 69 L CA 1.250 56.098 54.840 0.013 0.000 0.748 69 L CB -0.839 41.217 42.059 -0.005 0.000 0.891 69 L HN 0.261 nan 8.230 nan 0.000 0.431 70 T N -0.568 114.003 114.554 0.029 0.000 2.919 70 T HA 0.120 4.470 4.350 -0.000 0.000 0.302 70 T C 1.167 175.896 174.700 0.049 0.000 1.031 70 T CA 0.084 62.203 62.100 0.032 0.000 1.127 70 T CB 1.412 70.296 68.868 0.028 0.000 0.952 70 T HN 0.367 nan 8.240 nan 0.000 0.540 71 G N 1.377 110.203 108.800 0.043 0.000 2.625 71 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 71 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 71 G C 1.385 176.311 174.900 0.043 0.000 1.132 71 G CA -0.146 44.982 45.100 0.048 0.000 0.782 71 G HN 0.680 nan 8.290 nan 0.000 0.538 72 R N -0.870 119.654 120.500 0.041 0.000 2.417 72 R HA 0.060 4.400 4.340 -0.000 0.000 0.220 72 R C 0.260 176.587 176.300 0.046 0.000 1.128 72 R CA 0.200 56.323 56.100 0.037 0.000 1.048 72 R CB -0.241 30.082 30.300 0.038 0.000 0.835 72 R HN 0.315 nan 8.270 nan 0.000 0.483 73 L N 0.685 121.953 121.223 0.074 0.000 2.317 73 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 73 L C -0.648 176.282 176.870 0.100 0.000 1.024 73 L CA -0.820 54.086 54.840 0.110 0.000 0.810 73 L CB 2.156 44.314 42.059 0.165 0.000 1.240 73 L HN -0.234 nan 8.230 nan 0.000 0.427 74 V N 3.740 123.692 119.914 0.063 0.000 2.495 74 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 74 V C -0.607 175.503 176.094 0.026 0.000 1.031 74 V CA -0.585 61.671 62.300 -0.073 0.000 0.871 74 V CB 1.373 33.148 31.823 -0.079 0.000 0.988 74 V HN 0.579 nan 8.190 nan 0.000 0.432 75 F N 1.510 121.461 119.950 0.001 0.000 2.643 75 F HA 1.064 5.591 4.527 0.000 0.000 0.314 75 F C 0.090 175.892 175.800 0.005 0.000 1.096 75 F CA -0.745 57.256 58.000 0.002 0.000 0.953 75 F CB 1.948 40.950 39.000 0.004 0.000 1.345 75 F HN 0.825 nan 8.300 nan 0.000 0.468 76 G N 0.283 109.208 108.800 0.208 0.000 2.441 76 G HA2 0.282 4.242 3.960 -0.000 0.000 0.294 76 G HA3 0.282 4.242 3.960 -0.000 0.000 0.294 76 G C -0.740 174.228 174.900 0.113 0.000 1.393 76 G CA -0.675 44.495 45.100 0.117 0.000 0.796 76 G HN 0.711 nan 8.290 nan 0.000 0.494 77 E N -0.557 119.691 120.200 0.079 0.000 2.072 77 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 77 E C 0.045 176.671 176.600 0.044 0.000 0.985 77 E CA 0.717 57.154 56.400 0.062 0.000 0.801 77 E CB 0.132 29.861 29.700 0.050 0.000 0.750 77 E HN 0.249 nan 8.360 nan 0.000 0.452 78 N N 0.171 118.890 118.700 0.032 0.000 2.571 78 N HA 0.081 4.821 4.740 -0.000 0.000 0.286 78 N C -0.556 174.961 175.510 0.012 0.000 1.138 78 N CA -0.054 53.009 53.050 0.021 0.000 0.859 78 N CB 1.831 40.327 38.487 0.016 0.000 1.414 78 N HN 0.006 nan 8.380 nan 0.000 0.529 79 L N 1.906 123.135 121.223 0.011 0.000 2.653 79 L HA 0.448 4.788 4.340 -0.000 0.000 0.230 79 L C -0.488 176.381 176.870 -0.001 0.000 1.055 79 L CA 0.787 55.627 54.840 -0.000 0.000 0.880 79 L CB 0.755 42.812 42.059 -0.003 0.000 1.195 79 L HN 0.148 nan 8.230 nan 0.000 0.492 80 V N 1.190 121.106 119.914 0.003 0.000 2.655 80 V HA 0.329 4.449 4.120 -0.000 0.000 0.301 80 V C -2.277 173.818 176.094 0.003 0.000 1.082 80 V CA -1.346 60.955 62.300 0.001 0.000 0.899 80 V CB 1.543 33.365 31.823 -0.003 0.000 1.014 80 V HN 0.085 nan 8.190 nan 0.000 0.429 81 P HA -0.014 nan 4.420 nan 0.000 0.253 81 P C 0.899 178.202 177.300 0.004 0.000 1.159 81 P CA 0.559 63.662 63.100 0.004 0.000 0.779 81 P CB 0.358 32.060 31.700 0.003 0.000 0.745 82 E N 2.657 122.861 120.200 0.007 0.000 2.686 82 E HA -0.361 3.989 4.350 -0.000 0.000 0.240 82 E C 1.405 178.009 176.600 0.006 0.000 0.925 82 E CA 1.782 58.187 56.400 0.008 0.000 1.203 82 E CB -1.160 28.546 29.700 0.010 0.000 1.211 82 E HN 0.553 nan 8.360 nan 0.000 0.506 83 D N 0.277 120.682 120.400 0.009 0.000 2.103 83 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 83 D C 1.946 178.250 176.300 0.007 0.000 0.997 83 D CA 1.326 55.332 54.000 0.010 0.000 0.833 83 D CB -0.211 40.596 40.800 0.011 0.000 0.961 83 D HN 0.056 nan 8.370 nan 0.000 0.447 84 R N 0.039 120.542 120.500 0.004 0.000 2.366 84 R HA -0.057 4.283 4.340 -0.000 0.000 0.201 84 R C 1.704 178.002 176.300 -0.004 0.000 1.057 84 R CA -0.057 56.044 56.100 0.002 0.000 1.086 84 R CB -0.186 30.116 30.300 0.003 0.000 0.914 84 R HN 0.149 nan 8.270 nan 0.000 0.476 85 L N 0.182 121.399 121.223 -0.011 0.000 2.115 85 L HA -0.082 4.258 4.340 -0.000 0.000 0.200 85 L C 2.081 178.919 176.870 -0.052 0.000 1.094 85 L CA 1.427 56.252 54.840 -0.026 0.000 0.769 85 L CB -0.554 41.489 42.059 -0.025 0.000 0.931 85 L HN 0.276 nan 8.230 nan 0.000 0.455 86 Q N -0.334 119.426 119.800 -0.066 0.000 2.364 86 Q HA -0.272 4.068 4.340 -0.000 0.000 0.209 86 Q C 1.962 177.925 176.000 -0.062 0.000 0.977 86 Q CA 1.737 57.462 55.803 -0.129 0.000 0.885 86 Q CB -0.645 28.060 28.738 -0.054 0.000 0.941 86 Q HN 0.553 nan 8.270 nan 0.000 0.464 87 K N 0.491 120.883 120.400 -0.014 0.000 2.362 87 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 87 K C 1.374 177.981 176.600 0.012 0.000 1.046 87 K CA 0.984 57.277 56.287 0.011 0.000 0.952 87 K CB 0.308 32.815 32.500 0.012 0.000 0.753 87 K HN 0.234 nan 8.250 nan 0.000 0.466 88 E N -0.355 119.845 120.200 -0.001 0.000 2.452 88 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 88 E C 1.493 178.125 176.600 0.054 0.000 1.022 88 E CA 0.336 56.748 56.400 0.020 0.000 0.890 88 E CB 0.241 29.950 29.700 0.015 0.000 0.918 88 E HN 0.252 nan 8.360 nan 0.000 0.496 89 M N 0.686 120.290 119.600 0.006 0.000 2.160 89 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 89 M C 1.808 178.212 176.300 0.173 0.000 1.073 89 M CA 1.329 56.651 55.300 0.036 0.000 1.142 89 M CB -0.075 32.346 32.600 -0.297 0.000 1.358 89 M HN -0.012 nan 8.290 nan 0.000 0.422 90 E N -0.574 119.698 120.200 0.120 0.000 2.051 90 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 90 E C 2.198 178.866 176.600 0.114 0.000 0.991 90 E CA 1.143 57.637 56.400 0.157 0.000 0.799 90 E CB -0.221 29.558 29.700 0.133 0.000 0.748 90 E HN 0.429 nan 8.360 nan 0.000 0.449 91 R N 0.369 120.915 120.500 0.076 0.000 2.094 91 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 91 R C 2.276 178.580 176.300 0.006 0.000 1.137 91 R CA 1.431 57.553 56.100 0.037 0.000 0.943 91 R CB -0.232 30.082 30.300 0.023 0.000 0.850 91 R HN 0.205 nan 8.270 nan 0.000 0.433 92 I N -0.847 119.727 120.570 0.007 0.000 2.876 92 I HA -0.058 4.112 4.170 -0.000 0.000 0.264 92 I C 0.165 176.012 176.117 -0.450 0.000 1.204 92 I CA 0.727 61.908 61.300 -0.198 0.000 1.485 92 I CB -0.597 37.259 38.000 -0.240 0.000 1.103 92 I HN 0.003 nan 8.210 nan 0.000 0.446 93 Y N 1.726 122.036 120.300 0.017 0.000 2.331 93 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 93 Y C -1.937 173.985 175.900 0.036 0.000 0.960 93 Y CA -2.468 55.647 58.100 0.026 0.000 1.130 93 Y CB 0.670 39.146 38.460 0.027 0.000 1.164 93 Y HN -0.054 nan 8.280 nan 0.000 0.458 94 P HA 0.371 nan 4.420 nan 0.000 0.329 94 P C 0.944 178.304 177.300 0.101 0.000 1.319 94 P CA 0.657 63.807 63.100 0.084 0.000 0.742 94 P CB 0.576 32.302 31.700 0.043 0.000 1.564 95 G N -2.113 106.728 108.800 0.069 0.000 2.458 95 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.237 95 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.237 95 G C 0.273 175.202 174.900 0.050 0.000 1.113 95 G CA 0.822 45.960 45.100 0.063 0.000 0.655 95 G HN 0.871 nan 8.290 nan 0.000 0.513 96 E N 0.000 120.236 120.200 0.059 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 96 E CA 0.000 56.424 56.400 0.039 0.000 0.976 96 E CB 0.000 29.714 29.700 0.024 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440