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 2bvq_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.143 176.117 0.044 0.000 1.063 1 I CA 0.000 61.313 61.300 0.022 0.000 1.566 1 I CB 0.000 38.014 38.000 0.023 0.000 1.214 2 Q N 4.533 124.382 119.800 0.082 0.000 2.450 2 Q HA 0.227 4.567 4.340 -0.000 0.000 0.294 2 Q C -0.225 175.879 176.000 0.174 0.000 1.129 2 Q CA 0.348 56.245 55.803 0.157 0.000 0.970 2 Q CB 0.805 29.639 28.738 0.160 0.000 1.294 2 Q HN 0.368 nan 8.270 nan 0.000 0.453 3 R N 0.627 121.281 120.500 0.257 0.000 2.513 3 R HA 0.295 4.635 4.340 -0.000 0.000 0.301 3 R C -0.767 175.662 176.300 0.215 0.000 0.968 3 R CA -0.426 55.798 56.100 0.207 0.000 0.872 3 R CB 2.076 32.489 30.300 0.189 0.000 1.177 3 R HN 0.470 nan 8.270 nan 0.000 0.444 4 T N 4.006 118.644 114.554 0.141 0.000 2.897 4 T HA 0.304 4.654 4.350 -0.000 0.000 0.294 4 T C -2.188 172.531 174.700 0.031 0.000 1.004 4 T CA -1.726 60.421 62.100 0.078 0.000 1.106 4 T CB 0.795 69.712 68.868 0.081 0.000 0.949 4 T HN 0.305 nan 8.240 nan 0.000 0.520 5 P HA 0.216 nan 4.420 nan 0.000 0.271 5 P C -0.703 176.602 177.300 0.010 0.000 1.216 5 P CA -0.225 62.858 63.100 -0.029 0.000 0.771 5 P CB 0.492 32.019 31.700 -0.289 0.000 0.864 6 K N 2.578 123.012 120.400 0.057 0.000 2.154 6 K HA 0.471 4.791 4.320 -0.000 0.000 0.264 6 K C -0.013 176.609 176.600 0.036 0.000 1.008 6 K CA -0.435 55.881 56.287 0.049 0.000 0.937 6 K CB 0.527 33.068 32.500 0.067 0.000 1.002 6 K HN 0.375 nan 8.250 nan 0.000 0.469 7 I N 2.322 122.926 120.570 0.057 0.000 2.499 7 I HA 0.234 4.403 4.170 -0.000 0.000 0.288 7 I C -0.634 175.572 176.117 0.148 0.000 1.048 7 I CA -0.583 60.763 61.300 0.077 0.000 1.062 7 I CB 1.518 39.544 38.000 0.043 0.000 1.238 7 I HN 0.588 nan 8.210 nan 0.000 0.426 8 Q N 4.402 124.353 119.800 0.251 0.000 2.340 8 Q HA 0.731 5.070 4.340 -0.000 0.000 0.268 8 Q C -1.134 175.142 176.000 0.460 0.000 1.031 8 Q CA -0.832 55.167 55.803 0.327 0.000 0.804 8 Q CB 3.546 32.468 28.738 0.307 0.000 1.286 8 Q HN 0.429 nan 8.270 nan 0.000 0.448 9 V N 3.562 123.728 119.914 0.421 0.000 2.448 9 V HA 0.645 4.765 4.120 -0.000 0.000 0.295 9 V C -1.002 175.419 176.094 0.546 0.000 1.025 9 V CA -0.706 61.811 62.300 0.361 0.000 0.859 9 V CB 0.482 32.469 31.823 0.274 0.000 0.988 9 V HN 0.788 nan 8.190 nan 0.000 0.431 10 Y N 1.555 121.969 120.300 0.191 0.000 2.774 10 Y HA 0.736 5.286 4.550 -0.000 0.000 0.346 10 Y C -0.513 175.409 175.900 0.037 0.000 1.222 10 Y CA -1.210 57.037 58.100 0.245 0.000 1.088 10 Y CB 0.800 39.370 38.460 0.184 0.000 1.354 10 Y HN 0.568 nan 8.280 nan 0.000 0.455 11 S N 0.771 116.630 115.700 0.265 0.000 2.593 11 S HA 0.480 4.950 4.470 -0.000 0.000 0.297 11 S C 0.724 175.410 174.600 0.143 0.000 1.112 11 S CA -0.530 57.727 58.200 0.095 0.000 1.043 11 S CB 2.325 65.697 63.200 0.286 0.000 1.054 11 S HN 1.049 nan 8.310 nan 0.000 0.516 12 R N 0.558 121.078 120.500 0.034 0.000 2.083 12 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 12 R C 0.020 176.212 176.300 -0.181 0.000 1.137 12 R CA 1.365 57.393 56.100 -0.120 0.000 0.951 12 R CB -0.175 29.960 30.300 -0.275 0.000 0.851 12 R HN 0.760 nan 8.270 nan 0.000 0.434 13 H N -0.437 118.739 119.070 0.176 0.000 2.621 13 H HA 0.360 4.916 4.556 -0.000 0.000 0.360 13 H C -2.303 173.125 175.328 0.166 0.000 1.163 13 H CA -2.932 53.201 56.048 0.142 0.000 1.194 13 H CB 1.322 31.156 29.762 0.120 0.000 1.649 13 H HN 0.059 nan 8.280 nan 0.000 0.532 14 P HA 0.014 nan 4.420 nan 0.000 0.265 14 P C -0.570 176.864 177.300 0.223 0.000 1.187 14 P CA 0.051 63.281 63.100 0.217 0.000 0.766 14 P CB 0.451 32.241 31.700 0.150 0.000 0.820 15 A N 2.544 125.521 122.820 0.261 0.000 2.388 15 A HA 0.307 4.627 4.320 -0.000 0.000 0.257 15 A C 0.087 177.757 177.584 0.143 0.000 1.095 15 A CA 0.043 52.233 52.037 0.255 0.000 0.791 15 A CB -0.112 19.172 19.000 0.473 0.000 1.029 15 A HN 0.588 nan 8.150 nan 0.000 0.489 16 E N 2.190 122.437 120.200 0.079 0.000 2.302 16 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 16 E C -1.060 175.543 176.600 0.004 0.000 0.897 16 E CA -0.760 55.663 56.400 0.039 0.000 0.809 16 E CB 0.654 30.366 29.700 0.020 0.000 1.270 16 E HN 0.786 nan 8.360 nan 0.000 0.410 17 N N 1.878 120.591 118.700 0.021 0.000 2.357 17 N HA 0.003 4.743 4.740 -0.000 0.000 0.257 17 N C 0.999 176.496 175.510 -0.023 0.000 1.250 17 N CA 1.708 54.762 53.050 0.006 0.000 0.862 17 N CB 0.943 39.448 38.487 0.029 0.000 1.066 17 N HN 0.915 nan 8.380 nan 0.000 0.468 18 G N 0.679 109.450 108.800 -0.048 0.000 2.184 18 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.264 18 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.264 18 G C -0.113 174.743 174.900 -0.073 0.000 0.975 18 G CA 0.295 45.363 45.100 -0.054 0.000 0.642 18 G HN 0.493 nan 8.290 nan 0.000 0.536 19 K N 0.785 121.129 120.400 -0.094 0.000 2.182 19 K HA 0.596 4.916 4.320 -0.000 0.000 0.262 19 K C 0.201 176.711 176.600 -0.150 0.000 0.957 19 K CA -0.503 55.728 56.287 -0.093 0.000 0.842 19 K CB 1.738 34.202 32.500 -0.060 0.000 1.099 19 K HN 0.117 nan 8.250 nan 0.000 0.438 20 S N 2.243 117.866 115.700 -0.130 0.000 2.560 20 S HA 0.143 4.613 4.470 -0.000 0.000 0.284 20 S C 0.020 174.548 174.600 -0.120 0.000 1.327 20 S CA 0.109 58.211 58.200 -0.163 0.000 1.055 20 S CB 0.090 63.215 63.200 -0.125 0.000 0.868 20 S HN 0.643 nan 8.310 nan 0.000 0.506 21 N N 1.193 119.788 118.700 -0.175 0.000 3.378 21 N HA 0.458 5.198 4.740 -0.000 0.000 0.294 21 N C -2.157 173.299 175.510 -0.091 0.000 1.544 21 N CA -0.542 52.521 53.050 0.022 0.000 0.872 21 N CB 0.613 39.108 38.487 0.014 0.000 1.670 21 N HN 0.481 nan 8.380 nan 0.000 0.551 22 F N 0.941 121.022 119.950 0.217 0.000 2.518 22 F HA 0.490 5.017 4.527 -0.000 0.000 0.323 22 F C -0.168 175.525 175.800 -0.178 0.000 1.129 22 F CA -0.744 57.298 58.000 0.070 0.000 0.920 22 F CB 1.624 40.611 39.000 -0.022 0.000 1.160 22 F HN 0.236 nan 8.300 nan 0.000 0.440 23 L N 5.193 126.156 121.223 -0.434 0.000 2.265 23 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 23 L C -0.846 175.740 176.870 -0.474 0.000 1.058 23 L CA -0.093 54.158 54.840 -0.981 0.000 0.809 23 L CB 0.214 41.276 42.059 -1.663 0.000 1.179 23 L HN 0.443 nan 8.230 nan 0.000 0.429 24 N N 3.755 122.133 118.700 -0.538 0.000 2.361 24 N HA 0.415 5.155 4.740 -0.000 0.000 0.302 24 N C -1.383 173.892 175.510 -0.391 0.000 1.074 24 N CA -0.345 52.414 53.050 -0.484 0.000 0.850 24 N CB 1.843 39.733 38.487 -0.995 0.000 1.228 24 N HN 0.658 nan 8.380 nan 0.000 0.491 25 c N 3.637 122.189 118.600 -0.079 0.000 2.344 25 c HA 0.458 5.028 4.570 -0.000 0.000 0.326 25 c C -1.047 173.224 174.090 0.301 0.000 1.201 25 c CA -0.787 55.592 56.329 0.084 0.000 1.410 25 c CB -1.223 41.316 42.510 0.049 0.000 2.070 25 c HN 0.683 nan 8.230 nan 0.000 0.445 26 Y N 6.822 127.280 120.300 0.264 0.000 2.353 26 Y HA 0.585 5.135 4.550 -0.000 0.000 0.340 26 Y C -0.107 175.958 175.900 0.274 0.000 0.972 26 Y CA -0.578 57.717 58.100 0.325 0.000 1.157 26 Y CB 1.293 40.001 38.460 0.414 0.000 1.157 26 Y HN 0.712 nan 8.280 nan 0.000 0.495 27 V N 3.653 123.528 119.914 -0.066 0.000 2.513 27 V HA 0.949 5.069 4.120 -0.000 0.000 0.299 27 V C -0.522 175.538 176.094 -0.056 0.000 1.035 27 V CA -0.186 62.067 62.300 -0.078 0.000 0.889 27 V CB 0.891 32.656 31.823 -0.098 0.000 0.988 27 V HN 0.868 nan 8.190 nan 0.000 0.440 28 S N 1.736 117.475 115.700 0.065 0.000 2.625 28 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 28 S C 0.632 175.360 174.600 0.212 0.000 1.161 28 S CA 0.085 58.334 58.200 0.081 0.000 0.820 28 S CB 1.141 64.225 63.200 -0.194 0.000 1.137 28 S HN 2.628 nan 8.310 nan 0.000 0.470 29 G N 0.178 109.043 108.800 0.109 0.000 2.168 29 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.263 29 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.263 29 G C -0.183 174.797 174.900 0.134 0.000 0.977 29 G CA 0.686 45.846 45.100 0.099 0.000 0.659 29 G HN 1.732 nan 8.290 nan 0.000 0.533 30 F N -0.328 119.658 119.950 0.060 0.000 2.432 30 F HA 0.899 5.426 4.527 -0.000 0.000 0.329 30 F C -0.007 175.952 175.800 0.264 0.000 1.076 30 F CA -2.097 55.918 58.000 0.025 0.000 1.018 30 F CB 1.398 40.218 39.000 -0.301 0.000 1.201 30 F HN 0.157 nan 8.300 nan 0.000 0.489 31 H N 2.245 121.520 119.070 0.342 0.000 3.087 31 H HA 0.354 4.909 4.556 -0.000 0.000 0.348 31 H C -2.977 172.625 175.328 0.456 0.000 1.092 31 H CA -1.595 54.686 56.048 0.389 0.000 1.285 31 H CB 3.113 32.980 29.762 0.175 0.000 1.875 31 H HN 0.497 nan 8.280 nan 0.000 0.512 32 P HA 0.062 nan 4.420 nan 0.000 0.307 32 P C 0.652 178.084 177.300 0.219 0.000 1.306 32 P CA -0.086 63.132 63.100 0.196 0.000 0.742 32 P CB 0.895 32.676 31.700 0.136 0.000 1.349 33 S N -2.716 112.865 115.700 -0.199 0.000 2.446 33 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 33 S C 0.537 175.144 174.600 0.012 0.000 1.016 33 S CA 0.214 58.137 58.200 -0.461 0.000 0.943 33 S CB -0.813 61.587 63.200 -1.332 0.000 0.786 33 S HN 0.283 nan 8.310 nan 0.000 0.508 34 D N 1.801 122.201 120.400 -0.001 0.000 2.390 34 D HA 0.552 5.191 4.640 -0.000 0.000 0.249 34 D C -0.625 175.712 176.300 0.061 0.000 1.144 34 D CA 0.232 54.230 54.000 -0.003 0.000 0.880 34 D CB 1.126 41.896 40.800 -0.051 0.000 1.182 34 D HN 0.306 nan 8.370 nan 0.000 0.451 35 I N 0.849 121.418 120.570 -0.002 0.000 2.787 35 I HA 0.170 4.340 4.170 -0.000 0.000 0.294 35 I C -1.497 174.549 176.117 -0.118 0.000 1.365 35 I CA -0.583 60.672 61.300 -0.076 0.000 1.029 35 I CB 2.203 40.000 38.000 -0.338 0.000 1.313 35 I HN 0.208 nan 8.210 nan 0.000 0.431 36 E N 6.306 126.415 120.200 -0.152 0.000 2.165 36 E HA 0.693 5.043 4.350 -0.000 0.000 0.266 36 E C -1.939 174.498 176.600 -0.271 0.000 0.889 36 E CA -0.577 55.724 56.400 -0.165 0.000 0.756 36 E CB 1.655 31.289 29.700 -0.110 0.000 1.131 36 E HN 0.486 nan 8.360 nan 0.000 0.411 37 V N 4.502 124.169 119.914 -0.413 0.000 2.577 37 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 37 V C -0.768 175.068 176.094 -0.430 0.000 1.042 37 V CA -0.946 61.008 62.300 -0.577 0.000 0.872 37 V CB 1.994 33.089 31.823 -1.214 0.000 0.998 37 V HN 0.681 nan 8.190 nan 0.000 0.423 38 D N 3.949 124.194 120.400 -0.257 0.000 2.498 38 D HA 0.619 5.259 4.640 -0.000 0.000 0.247 38 D C -0.639 175.598 176.300 -0.105 0.000 1.070 38 D CA -0.265 53.650 54.000 -0.142 0.000 0.842 38 D CB 2.698 43.446 40.800 -0.086 0.000 1.361 38 D HN 0.317 nan 8.370 nan 0.000 0.484 39 L N 1.824 123.012 121.223 -0.057 0.000 2.307 39 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 39 L C -0.225 176.655 176.870 0.016 0.000 1.051 39 L CA -0.688 54.138 54.840 -0.022 0.000 0.804 39 L CB 0.943 42.984 42.059 -0.030 0.000 1.197 39 L HN 0.102 nan 8.230 nan 0.000 0.431 40 L N 3.202 124.453 121.223 0.047 0.000 2.362 40 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 40 L C -0.444 176.451 176.870 0.042 0.000 1.002 40 L CA -0.695 54.167 54.840 0.037 0.000 0.818 40 L CB 2.179 44.245 42.059 0.011 0.000 1.298 40 L HN 0.518 nan 8.230 nan 0.000 0.420 41 K N 2.978 123.354 120.400 -0.040 0.000 2.394 41 K HA 0.289 4.609 4.320 -0.000 0.000 0.260 41 K C -0.447 176.035 176.600 -0.196 0.000 0.967 41 K CA -0.480 55.658 56.287 -0.247 0.000 0.855 41 K CB 0.669 33.090 32.500 -0.132 0.000 1.101 41 K HN 0.661 nan 8.250 nan 0.000 0.433 42 N N 3.325 121.886 118.700 -0.232 0.000 2.714 42 N HA -0.226 4.514 4.740 -0.000 0.000 0.252 42 N C 0.533 176.003 175.510 -0.066 0.000 1.014 42 N CA 1.461 54.438 53.050 -0.122 0.000 0.735 42 N CB -1.131 37.292 38.487 -0.107 0.000 0.924 42 N HN 1.123 nan 8.380 nan 0.000 0.540 43 G N -1.642 107.128 108.800 -0.051 0.000 2.205 43 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 43 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 43 G C -0.067 174.819 174.900 -0.023 0.000 0.980 43 G CA 0.785 45.869 45.100 -0.026 0.000 0.632 43 G HN 0.465 nan 8.290 nan 0.000 0.533 44 E N 0.009 120.192 120.200 -0.028 0.000 2.191 44 E HA 0.585 4.935 4.350 -0.000 0.000 0.274 44 E C 0.439 177.034 176.600 -0.008 0.000 0.948 44 E CA -1.051 55.338 56.400 -0.017 0.000 0.802 44 E CB 0.852 30.542 29.700 -0.018 0.000 1.137 44 E HN 0.345 nan 8.360 nan 0.000 0.397 45 R N 3.121 123.618 120.500 -0.005 0.000 2.449 45 R HA 0.170 4.509 4.340 -0.000 0.000 0.296 45 R C -0.119 176.188 176.300 0.011 0.000 1.047 45 R CA -0.184 55.916 56.100 -0.000 0.000 1.018 45 R CB 0.133 30.429 30.300 -0.006 0.000 0.962 45 R HN 0.545 nan 8.270 nan 0.000 0.428 46 I N 4.478 125.061 120.570 0.021 0.000 2.471 46 I HA -0.064 4.105 4.170 -0.000 0.000 0.286 46 I C 1.501 177.629 176.117 0.018 0.000 1.079 46 I CA 0.213 61.532 61.300 0.031 0.000 1.398 46 I CB 1.151 39.181 38.000 0.050 0.000 1.403 46 I HN 0.744 nan 8.210 nan 0.000 0.530 47 E N 4.375 124.585 120.200 0.017 0.000 2.028 47 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 47 E C 0.087 176.692 176.600 0.008 0.000 0.988 47 E CA 1.254 57.661 56.400 0.012 0.000 0.799 47 E CB 0.271 29.977 29.700 0.010 0.000 0.755 47 E HN 0.451 nan 8.360 nan 0.000 0.447 48 K N 0.709 121.112 120.400 0.005 0.000 2.231 48 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 48 K C -1.228 175.358 176.600 -0.024 0.000 1.105 48 K CA -0.121 56.162 56.287 -0.007 0.000 0.931 48 K CB 1.579 34.078 32.500 -0.002 0.000 1.296 48 K HN -0.160 nan 8.250 nan 0.000 0.446 49 V N 2.246 122.141 119.914 -0.032 0.000 2.577 49 V HA 0.319 4.439 4.120 -0.000 0.000 0.303 49 V C -0.230 175.787 176.094 -0.130 0.000 1.042 49 V CA -0.907 61.359 62.300 -0.058 0.000 0.872 49 V CB 1.802 33.647 31.823 0.037 0.000 0.998 49 V HN 0.672 nan 8.190 nan 0.000 0.423 50 E N 2.330 122.287 120.200 -0.406 0.000 2.232 50 E HA 0.723 5.073 4.350 -0.000 0.000 0.264 50 E C -1.236 174.980 176.600 -0.639 0.000 0.973 50 E CA -0.744 55.309 56.400 -0.579 0.000 0.849 50 E CB 2.210 31.468 29.700 -0.737 0.000 1.198 50 E HN 0.970 nan 8.360 nan 0.000 0.407 51 H N -2.230 116.567 119.070 -0.454 0.000 2.985 51 H HA 0.519 5.075 4.556 -0.000 0.000 0.360 51 H C -0.883 174.389 175.328 -0.092 0.000 1.221 51 H CA -1.067 54.726 56.048 -0.424 0.000 1.121 51 H CB 0.929 30.044 29.762 -1.077 0.000 1.854 51 H HN 0.391 nan 8.280 nan 0.000 0.551 52 S N 0.223 116.002 115.700 0.132 0.000 2.669 52 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 52 S C -0.466 174.218 174.600 0.140 0.000 1.225 52 S CA -0.963 57.313 58.200 0.127 0.000 0.991 52 S CB 0.649 63.948 63.200 0.165 0.000 0.987 52 S HN 0.663 nan 8.310 nan 0.000 0.552 53 D N 1.104 121.551 120.400 0.078 0.000 2.390 53 D HA 0.164 4.803 4.640 -0.000 0.000 0.249 53 D C 0.099 176.426 176.300 0.045 0.000 1.144 53 D CA -0.304 53.735 54.000 0.064 0.000 0.880 53 D CB 0.399 41.215 40.800 0.027 0.000 1.182 53 D HN 0.482 nan 8.370 nan 0.000 0.451 54 L N 2.536 123.786 121.223 0.046 0.000 2.667 54 L HA -0.058 4.282 4.340 -0.000 0.000 0.278 54 L C -0.239 176.618 176.870 -0.022 0.000 1.217 54 L CA 0.945 55.792 54.840 0.012 0.000 0.935 54 L CB -0.313 41.746 42.059 0.000 0.000 1.193 54 L HN 0.271 nan 8.230 nan 0.000 0.493 55 S N 4.325 119.908 115.700 -0.194 0.000 2.732 55 S HA 0.865 5.335 4.470 -0.000 0.000 0.293 55 S C -0.934 173.414 174.600 -0.419 0.000 1.159 55 S CA -0.485 57.474 58.200 -0.401 0.000 0.847 55 S CB 1.734 64.579 63.200 -0.593 0.000 1.169 55 S HN 0.519 nan 8.310 nan 0.000 0.501 56 F N -1.331 118.426 119.950 -0.322 0.000 2.631 56 F HA 0.828 5.355 4.527 -0.000 0.000 0.308 56 F C -0.293 175.538 175.800 0.052 0.000 1.097 56 F CA -1.000 56.864 58.000 -0.226 0.000 0.952 56 F CB 0.621 39.390 39.000 -0.386 0.000 1.307 56 F HN 0.425 nan 8.300 nan 0.000 0.450 57 S N 0.882 116.770 115.700 0.313 0.000 2.634 57 S HA 0.226 4.696 4.470 -0.000 0.000 0.261 57 S C 0.962 175.557 174.600 -0.009 0.000 1.271 57 S CA -0.756 57.541 58.200 0.160 0.000 0.985 57 S CB 1.003 64.273 63.200 0.116 0.000 0.968 57 S HN 0.736 nan 8.310 nan 0.000 0.568 58 K N 1.045 121.369 120.400 -0.126 0.000 2.211 58 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 58 K C 1.078 177.376 176.600 -0.503 0.000 1.047 58 K CA 1.469 57.570 56.287 -0.310 0.000 0.935 58 K CB -0.180 32.194 32.500 -0.211 0.000 0.728 58 K HN 0.622 nan 8.250 nan 0.000 0.452 59 D N -1.411 118.814 120.400 -0.291 0.000 2.328 59 D HA -0.127 4.513 4.640 -0.000 0.000 0.226 59 D C -0.203 176.035 176.300 -0.105 0.000 1.066 59 D CA -0.044 53.824 54.000 -0.219 0.000 0.861 59 D CB -0.383 40.379 40.800 -0.064 0.000 0.912 59 D HN 0.426 nan 8.370 nan 0.000 0.521 60 W N -0.064 121.194 121.300 -0.070 0.000 1.440 60 W HA -0.279 4.381 4.660 -0.000 0.000 0.242 60 W C 0.388 176.679 176.519 -0.379 0.000 0.991 60 W CA 0.443 57.629 57.345 -0.265 0.000 0.407 60 W CB -2.373 26.897 29.460 -0.316 0.000 1.999 60 W HN 0.206 nan 8.180 nan 0.000 1.219 61 S N 0.931 116.597 115.700 -0.057 0.000 2.565 61 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 61 S C -0.171 174.245 174.600 -0.307 0.000 1.326 61 S CA -0.637 57.475 58.200 -0.146 0.000 1.045 61 S CB 0.826 64.018 63.200 -0.012 0.000 0.918 61 S HN 0.066 nan 8.310 nan 0.000 0.505 62 F N 1.820 121.536 119.950 -0.390 0.000 2.370 62 F HA 0.558 5.085 4.527 -0.000 0.000 0.319 62 F C 0.236 175.721 175.800 -0.524 0.000 1.129 62 F CA -0.570 57.091 58.000 -0.566 0.000 1.109 62 F CB 0.741 39.206 39.000 -0.891 0.000 1.262 62 F HN 0.765 nan 8.300 nan 0.000 0.534 63 Y N -0.454 119.845 120.300 -0.001 0.000 2.513 63 Y HA 0.826 5.376 4.550 -0.000 0.000 0.340 63 Y C -2.073 173.976 175.900 0.249 0.000 1.055 63 Y CA -1.894 56.266 58.100 0.100 0.000 1.020 63 Y CB 1.052 39.556 38.460 0.073 0.000 1.301 63 Y HN 0.480 nan 8.280 nan 0.000 0.453 64 L N 3.789 125.284 121.223 0.454 0.000 2.466 64 L HA 0.525 4.865 4.340 -0.000 0.000 0.258 64 L C -1.711 175.454 176.870 0.491 0.000 0.973 64 L CA -1.099 53.985 54.840 0.407 0.000 0.826 64 L CB 2.599 44.858 42.059 0.333 0.000 1.372 64 L HN 0.722 nan 8.230 nan 0.000 0.409 65 L N 2.273 123.760 121.223 0.440 0.000 2.298 65 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 65 L C -1.306 175.743 176.870 0.299 0.000 1.013 65 L CA -0.008 55.103 54.840 0.451 0.000 0.824 65 L CB 0.708 42.975 42.059 0.346 0.000 1.221 65 L HN 0.249 nan 8.230 nan 0.000 0.418 66 Y N 5.655 126.120 120.300 0.274 0.000 2.342 66 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 66 Y C -0.475 175.527 175.900 0.170 0.000 1.067 66 Y CA -0.168 58.035 58.100 0.173 0.000 1.128 66 Y CB 1.230 39.725 38.460 0.059 0.000 1.200 66 Y HN 0.588 nan 8.280 nan 0.000 0.464 67 Y N -0.830 119.537 120.300 0.113 0.000 2.609 67 Y HA 0.796 5.346 4.550 -0.000 0.000 0.336 67 Y C -0.965 174.986 175.900 0.085 0.000 1.129 67 Y CA -1.349 56.775 58.100 0.040 0.000 1.040 67 Y CB 1.833 40.290 38.460 -0.005 0.000 1.310 67 Y HN 0.521 nan 8.280 nan 0.000 0.460 68 T N 0.978 115.638 114.554 0.177 0.000 2.942 68 T HA 0.273 4.623 4.350 -0.000 0.000 0.327 68 T C -1.626 173.110 174.700 0.060 0.000 1.360 68 T CA -0.643 61.514 62.100 0.094 0.000 1.055 68 T CB 1.661 70.510 68.868 -0.031 0.000 1.261 68 T HN 0.895 nan 8.240 nan 0.000 0.485 69 E N 2.100 122.246 120.200 -0.090 0.000 2.392 69 E HA 0.516 4.866 4.350 -0.000 0.000 0.264 69 E C -0.800 175.737 176.600 -0.104 0.000 1.024 69 E CA -0.154 56.001 56.400 -0.408 0.000 0.903 69 E CB 0.344 29.806 29.700 -0.398 0.000 0.963 69 E HN 0.427 nan 8.360 nan 0.000 0.432 70 F N 0.352 120.055 119.950 -0.411 0.000 2.693 70 F HA 0.486 5.013 4.527 -0.000 0.000 0.309 70 F C -1.559 174.082 175.800 -0.266 0.000 1.129 70 F CA -1.152 56.651 58.000 -0.328 0.000 0.948 70 F CB 1.302 39.983 39.000 -0.531 0.000 1.315 70 F HN 0.153 nan 8.300 nan 0.000 0.447 71 T N 4.776 119.070 114.554 -0.434 0.000 2.912 71 T HA 0.472 4.822 4.350 -0.000 0.000 0.326 71 T C -2.774 171.643 174.700 -0.472 0.000 1.080 71 T CA -1.031 60.793 62.100 -0.459 0.000 1.000 71 T CB 1.237 69.988 68.868 -0.195 0.000 1.008 71 T HN 0.505 nan 8.240 nan 0.000 0.473 72 P HA 0.390 nan 4.420 nan 0.000 0.274 72 P C -0.299 176.994 177.300 -0.011 0.000 1.237 72 P CA -0.261 62.662 63.100 -0.296 0.000 0.793 72 P CB 0.914 32.447 31.700 -0.277 0.000 0.977 73 T N -3.741 110.900 114.554 0.145 0.000 2.838 73 T HA 0.220 4.570 4.350 -0.000 0.000 0.292 73 T C 0.982 175.765 174.700 0.138 0.000 1.113 73 T CA -0.659 61.504 62.100 0.106 0.000 1.008 73 T CB 1.571 70.492 68.868 0.089 0.000 1.259 73 T HN 0.483 nan 8.240 nan 0.000 0.520 74 E N 0.602 120.855 120.200 0.088 0.000 2.110 74 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 74 E C 1.608 178.256 176.600 0.081 0.000 0.988 74 E CA 1.481 57.926 56.400 0.075 0.000 0.804 74 E CB -0.026 29.700 29.700 0.044 0.000 0.745 74 E HN 0.720 nan 8.360 nan 0.000 0.458 75 K N -0.412 120.034 120.400 0.077 0.000 2.370 75 K HA 0.112 4.431 4.320 -0.000 0.000 0.194 75 K C 0.054 176.691 176.600 0.063 0.000 1.070 75 K CA -0.226 56.096 56.287 0.059 0.000 0.998 75 K CB 0.233 32.754 32.500 0.034 0.000 0.911 75 K HN -0.137 nan 8.250 nan 0.000 0.533 76 D N 3.236 123.687 120.400 0.085 0.000 2.493 76 D HA 0.030 4.670 4.640 -0.000 0.000 0.240 76 D C -0.621 175.722 176.300 0.072 0.000 1.142 76 D CA 0.734 54.752 54.000 0.029 0.000 0.872 76 D CB 0.829 41.658 40.800 0.049 0.000 1.173 76 D HN 0.205 nan 8.370 nan 0.000 0.467 77 E N 1.418 121.572 120.200 -0.076 0.000 2.166 77 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 77 E C -0.806 175.707 176.600 -0.146 0.000 0.941 77 E CA -0.648 55.767 56.400 0.024 0.000 0.784 77 E CB 1.240 30.956 29.700 0.028 0.000 1.115 77 E HN 0.339 nan 8.360 nan 0.000 0.399 78 Y N 0.621 121.099 120.300 0.298 0.000 2.485 78 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 78 Y C 0.054 176.069 175.900 0.191 0.000 0.998 78 Y CA -0.737 57.480 58.100 0.195 0.000 1.059 78 Y CB 2.260 40.778 38.460 0.096 0.000 1.234 78 Y HN 0.569 nan 8.280 nan 0.000 0.461 79 A N 0.768 123.732 122.820 0.240 0.000 2.606 79 A HA 0.652 4.971 4.320 -0.000 0.000 0.293 79 A C -1.845 175.788 177.584 0.080 0.000 1.082 79 A CA -0.752 51.378 52.037 0.155 0.000 0.685 79 A CB 1.102 20.162 19.000 0.101 0.000 1.284 79 A HN 0.845 nan 8.150 nan 0.000 0.408 80 c N 1.107 119.738 118.600 0.053 0.000 2.351 80 c HA 0.831 5.401 4.570 -0.000 0.000 0.326 80 c C 0.090 174.165 174.090 -0.026 0.000 1.272 80 c CA -0.460 55.866 56.329 -0.005 0.000 1.650 80 c CB 0.286 42.792 42.510 -0.007 0.000 2.257 80 c HN 0.888 nan 8.230 nan 0.000 0.505 81 R N 4.699 125.162 120.500 -0.062 0.000 2.387 81 R HA 0.765 5.105 4.340 -0.000 0.000 0.314 81 R C -1.694 174.536 176.300 -0.117 0.000 0.958 81 R CA -0.330 55.730 56.100 -0.068 0.000 0.846 81 R CB 1.331 31.599 30.300 -0.054 0.000 1.147 81 R HN 0.667 nan 8.270 nan 0.000 0.447 82 V N 4.337 124.187 119.914 -0.107 0.000 2.588 82 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 82 V C -0.702 175.331 176.094 -0.102 0.000 1.042 82 V CA -0.962 61.250 62.300 -0.146 0.000 0.877 82 V CB 1.863 33.592 31.823 -0.157 0.000 0.996 82 V HN 0.745 nan 8.190 nan 0.000 0.425 83 N N 2.151 120.789 118.700 -0.104 0.000 2.240 83 N HA 0.563 5.303 4.740 -0.000 0.000 0.302 83 N C -1.362 174.143 175.510 -0.009 0.000 1.106 83 N CA -0.458 52.562 53.050 -0.050 0.000 0.778 83 N CB 1.962 40.419 38.487 -0.050 0.000 1.431 83 N HN 0.912 nan 8.380 nan 0.000 0.479 84 H N 1.358 120.369 119.070 -0.098 0.000 3.064 84 H HA 0.228 4.784 4.556 -0.000 0.000 0.352 84 H C 0.119 175.429 175.328 -0.030 0.000 1.260 84 H CA -0.527 55.472 56.048 -0.081 0.000 1.160 84 H CB 1.549 31.257 29.762 -0.090 0.000 1.879 84 H HN 0.224 nan 8.280 nan 0.000 0.544 85 V N 2.090 121.737 119.914 -0.445 0.000 2.688 85 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 85 V C 2.243 178.290 176.094 -0.079 0.000 1.084 85 V CA 2.523 64.679 62.300 -0.240 0.000 1.103 85 V CB -0.865 30.795 31.823 -0.271 0.000 0.688 85 V HN 0.855 nan 8.190 nan 0.000 0.480 86 T N -2.757 111.831 114.554 0.058 0.000 3.148 86 T HA 0.220 4.570 4.350 -0.000 0.000 0.253 86 T C 0.405 175.166 174.700 0.103 0.000 1.134 86 T CA 0.187 62.377 62.100 0.149 0.000 1.051 86 T CB -0.263 68.779 68.868 0.290 0.000 0.959 86 T HN 0.297 nan 8.240 nan 0.000 0.525 87 L N 2.168 123.438 121.223 0.078 0.000 2.296 87 L HA 0.433 4.772 4.340 -0.000 0.000 0.286 87 L C 1.650 178.533 176.870 0.021 0.000 1.023 87 L CA -0.682 54.186 54.840 0.047 0.000 0.812 87 L CB 1.838 43.922 42.059 0.042 0.000 1.223 87 L HN 0.178 nan 8.230 nan 0.000 0.421 88 S N 2.412 118.122 115.700 0.017 0.000 2.402 88 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 88 S C 0.506 175.108 174.600 0.002 0.000 1.021 88 S CA 0.572 58.777 58.200 0.008 0.000 0.974 88 S CB 0.075 63.281 63.200 0.009 0.000 0.800 88 S HN 0.757 nan 8.310 nan 0.000 0.484 89 Q N -0.324 119.477 119.800 0.002 0.000 2.565 89 Q HA 0.563 4.903 4.340 -0.000 0.000 0.294 89 Q C -3.419 172.577 176.000 -0.006 0.000 1.005 89 Q CA -2.468 53.332 55.803 -0.004 0.000 0.771 89 Q CB 0.426 29.162 28.738 -0.004 0.000 1.486 89 Q HN -0.013 nan 8.270 nan 0.000 0.422 90 P HA 0.037 nan 4.420 nan 0.000 0.264 90 P C -1.125 176.164 177.300 -0.017 0.000 1.193 90 P CA 0.240 63.326 63.100 -0.023 0.000 0.763 90 P CB 0.399 32.082 31.700 -0.029 0.000 0.810 91 K N 3.824 124.212 120.400 -0.021 0.000 2.258 91 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 91 K C -0.576 176.015 176.600 -0.015 0.000 1.051 91 K CA -0.382 55.897 56.287 -0.014 0.000 0.923 91 K CB 0.239 32.731 32.500 -0.013 0.000 1.046 91 K HN 0.414 nan 8.250 nan 0.000 0.474 92 I N 4.854 125.423 120.570 -0.001 0.000 2.382 92 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 92 I C -0.829 175.303 176.117 0.025 0.000 1.002 92 I CA -1.131 60.173 61.300 0.007 0.000 1.135 92 I CB 1.870 39.874 38.000 0.007 0.000 1.288 92 I HN 0.241 nan 8.210 nan 0.000 0.448 93 V N 6.631 126.568 119.914 0.039 0.000 2.384 93 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 93 V C 0.086 176.240 176.094 0.100 0.000 1.020 93 V CA -0.904 61.436 62.300 0.066 0.000 0.850 93 V CB 1.587 33.455 31.823 0.075 0.000 0.987 93 V HN 0.633 nan 8.190 nan 0.000 0.436 94 K N 3.632 124.097 120.400 0.108 0.000 2.249 94 K HA 0.180 4.499 4.320 -0.000 0.000 0.280 94 K C -0.408 176.328 176.600 0.227 0.000 1.033 94 K CA -0.391 55.987 56.287 0.152 0.000 0.946 94 K CB 0.928 33.491 32.500 0.104 0.000 1.005 94 K HN 0.684 nan 8.250 nan 0.000 0.469 95 W N 4.505 125.867 121.300 0.104 0.000 2.322 95 W HA -0.027 4.633 4.660 -0.000 0.000 0.328 95 W C -0.413 176.182 176.519 0.126 0.000 1.395 95 W CA 0.161 57.578 57.345 0.120 0.000 1.267 95 W CB 0.263 29.809 29.460 0.143 0.000 1.259 95 W HN 0.450 nan 8.180 nan 0.000 0.560 96 D N 5.629 125.845 120.400 -0.306 0.000 2.425 96 D HA 0.156 4.796 4.640 -0.000 0.000 0.240 96 D C 1.062 176.982 176.300 -0.633 0.000 1.080 96 D CA -0.517 53.210 54.000 -0.455 0.000 0.836 96 D CB 1.144 41.855 40.800 -0.149 0.000 1.125 96 D HN 0.648 nan 8.370 nan 0.000 0.525 97 R N 2.424 122.398 120.500 -0.876 0.000 2.303 97 R HA -0.081 4.259 4.340 -0.000 0.000 0.225 97 R C -0.224 176.008 176.300 -0.114 0.000 1.114 97 R CA 0.979 56.752 56.100 -0.545 0.000 1.007 97 R CB 0.336 30.334 30.300 -0.503 0.000 0.861 97 R HN 0.363 nan 8.270 nan 0.000 0.471 98 D N -0.414 119.918 120.400 -0.114 0.000 2.501 98 D HA 0.167 4.806 4.640 -0.000 0.000 0.226 98 D C -0.195 176.106 176.300 0.001 0.000 1.198 98 D CA 0.184 54.167 54.000 -0.029 0.000 0.830 98 D CB 0.609 41.384 40.800 -0.042 0.000 1.014 98 D HN 0.178 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.618 119.600 0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.331 55.300 0.051 0.000 0.988 99 M CB 0.000 32.622 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411