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 1vgk_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 0.000 176.142 176.117 0.042 0.000 1.063 1 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 1 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 2 Q N 4.826 124.679 119.800 0.087 0.000 2.323 2 Q HA 0.611 4.951 4.340 -0.000 0.000 0.271 2 Q C -1.503 174.608 176.000 0.185 0.000 1.048 2 Q CA -0.903 55.010 55.803 0.183 0.000 0.792 2 Q CB 2.873 31.702 28.738 0.152 0.000 1.280 2 Q HN 0.420 nan 8.270 nan 0.000 0.441 3 R N 0.854 121.516 120.500 0.269 0.000 2.532 3 R HA 0.373 4.713 4.340 -0.000 0.000 0.297 3 R C -0.504 175.925 176.300 0.215 0.000 0.984 3 R CA -0.583 55.640 56.100 0.205 0.000 0.884 3 R CB 1.998 32.412 30.300 0.189 0.000 1.182 3 R HN 0.680 nan 8.270 nan 0.000 0.442 4 T N 0.587 115.227 114.554 0.144 0.000 2.910 4 T HA 0.350 4.700 4.350 -0.000 0.000 0.293 4 T C -1.932 172.788 174.700 0.034 0.000 1.015 4 T CA -1.587 60.562 62.100 0.081 0.000 1.094 4 T CB 1.052 69.971 68.868 0.084 0.000 0.968 4 T HN 0.295 nan 8.240 nan 0.000 0.521 5 P HA 0.246 nan 4.420 nan 0.000 0.271 5 P C -0.681 176.629 177.300 0.018 0.000 1.216 5 P CA -0.431 62.652 63.100 -0.028 0.000 0.776 5 P CB 0.676 32.189 31.700 -0.312 0.000 0.881 6 K N 2.498 122.942 120.400 0.073 0.000 2.118 6 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 6 K C -0.080 176.553 176.600 0.056 0.000 0.991 6 K CA -0.686 55.643 56.287 0.069 0.000 0.916 6 K CB 0.913 33.469 32.500 0.092 0.000 1.041 6 K HN 0.446 nan 8.250 nan 0.000 0.455 7 I N 2.188 122.801 120.570 0.072 0.000 2.534 7 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 7 I C -0.875 175.338 176.117 0.159 0.000 1.077 7 I CA -0.634 60.719 61.300 0.089 0.000 1.051 7 I CB 2.040 40.067 38.000 0.046 0.000 1.234 7 I HN 0.408 nan 8.210 nan 0.000 0.425 8 Q N 5.202 125.157 119.800 0.259 0.000 2.337 8 Q HA 0.673 5.012 4.340 -0.000 0.000 0.270 8 Q C -1.384 174.891 176.000 0.458 0.000 1.043 8 Q CA -0.878 55.135 55.803 0.350 0.000 0.794 8 Q CB 3.653 32.609 28.738 0.365 0.000 1.281 8 Q HN 0.392 nan 8.270 nan 0.000 0.446 9 V N 3.625 123.794 119.914 0.424 0.000 2.448 9 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 9 V C -1.054 175.325 176.094 0.476 0.000 1.025 9 V CA -0.665 61.812 62.300 0.295 0.000 0.859 9 V CB 0.450 32.411 31.823 0.231 0.000 0.988 9 V HN 0.770 nan 8.190 nan 0.000 0.431 10 Y N 1.532 121.908 120.300 0.126 0.000 2.779 10 Y HA 0.748 5.298 4.550 -0.000 0.000 0.340 10 Y C -0.341 175.558 175.900 -0.003 0.000 1.252 10 Y CA -1.206 57.034 58.100 0.234 0.000 1.072 10 Y CB 0.855 39.448 38.460 0.221 0.000 1.343 10 Y HN 0.566 nan 8.280 nan 0.000 0.450 11 S N 0.584 116.438 115.700 0.257 0.000 2.651 11 S HA 0.479 4.948 4.470 -0.000 0.000 0.291 11 S C 0.728 175.447 174.600 0.197 0.000 1.141 11 S CA -0.453 57.814 58.200 0.112 0.000 1.027 11 S CB 2.218 65.619 63.200 0.334 0.000 1.043 11 S HN 1.020 nan 8.310 nan 0.000 0.530 12 R N 0.472 121.020 120.500 0.080 0.000 2.066 12 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 12 R C 0.189 176.362 176.300 -0.212 0.000 1.131 12 R CA 1.188 57.222 56.100 -0.110 0.000 0.955 12 R CB -0.189 29.937 30.300 -0.290 0.000 0.851 12 R HN 0.781 nan 8.270 nan 0.000 0.432 13 H N -0.252 118.930 119.070 0.187 0.000 2.710 13 H HA 0.329 4.885 4.556 -0.000 0.000 0.361 13 H C -2.315 173.118 175.328 0.174 0.000 1.175 13 H CA -2.674 53.462 56.048 0.148 0.000 1.206 13 H CB 1.239 31.071 29.762 0.116 0.000 1.750 13 H HN 0.134 nan 8.280 nan 0.000 0.553 14 P HA 0.050 nan 4.420 nan 0.000 0.264 14 P C -0.439 176.993 177.300 0.220 0.000 1.193 14 P CA -0.118 63.112 63.100 0.218 0.000 0.763 14 P CB 0.349 32.137 31.700 0.146 0.000 0.810 15 A N 3.922 126.899 122.820 0.260 0.000 2.440 15 A HA 0.334 4.654 4.320 -0.000 0.000 0.251 15 A C 0.462 178.129 177.584 0.138 0.000 1.089 15 A CA -0.182 52.005 52.037 0.250 0.000 0.779 15 A CB -0.122 19.158 19.000 0.468 0.000 1.022 15 A HN 0.667 nan 8.150 nan 0.000 0.492 16 E N 2.878 123.124 120.200 0.076 0.000 2.334 16 E HA 0.186 4.536 4.350 -0.000 0.000 0.280 16 E C -1.387 175.216 176.600 0.005 0.000 0.899 16 E CA -1.074 55.349 56.400 0.039 0.000 0.813 16 E CB 0.531 30.247 29.700 0.027 0.000 1.318 16 E HN 0.507 nan 8.360 nan 0.000 0.399 17 N N 2.220 120.932 118.700 0.019 0.000 2.223 17 N HA 0.017 4.757 4.740 -0.000 0.000 0.271 17 N C 1.154 176.654 175.510 -0.016 0.000 1.315 17 N CA 2.057 55.111 53.050 0.006 0.000 0.835 17 N CB 0.753 39.257 38.487 0.027 0.000 1.066 17 N HN 1.034 nan 8.380 nan 0.000 0.486 18 G N 1.201 109.978 108.800 -0.039 0.000 2.213 18 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 18 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 18 G C -0.165 174.700 174.900 -0.058 0.000 0.991 18 G CA -0.132 44.944 45.100 -0.040 0.000 0.629 18 G HN 0.507 nan 8.290 nan 0.000 0.517 19 K N 1.920 122.275 120.400 -0.075 0.000 2.240 19 K HA 0.518 4.838 4.320 -0.000 0.000 0.271 19 K C 0.697 177.220 176.600 -0.128 0.000 1.018 19 K CA 0.167 56.408 56.287 -0.077 0.000 0.874 19 K CB 1.752 34.222 32.500 -0.049 0.000 1.098 19 K HN 0.614 nan 8.250 nan 0.000 0.458 20 S N 2.653 118.289 115.700 -0.107 0.000 2.558 20 S HA 0.055 4.524 4.470 -0.000 0.000 0.288 20 S C 0.116 174.668 174.600 -0.080 0.000 1.318 20 S CA -0.084 58.036 58.200 -0.133 0.000 1.056 20 S CB 0.508 63.660 63.200 -0.080 0.000 0.853 20 S HN 0.811 nan 8.310 nan 0.000 0.505 21 N N 0.385 119.013 118.700 -0.119 0.000 3.439 21 N HA 0.624 5.364 4.740 -0.000 0.000 0.313 21 N C -2.043 173.572 175.510 0.175 0.000 1.598 21 N CA -0.917 52.214 53.050 0.134 0.000 0.830 21 N CB 0.841 39.322 38.487 -0.009 0.000 1.849 21 N HN 0.544 nan 8.380 nan 0.000 0.598 22 F N 1.153 121.287 119.950 0.305 0.000 2.540 22 F HA 0.503 5.030 4.527 -0.000 0.000 0.317 22 F C -0.777 174.950 175.800 -0.122 0.000 1.104 22 F CA -0.607 57.489 58.000 0.160 0.000 0.913 22 F CB 1.684 40.696 39.000 0.020 0.000 1.170 22 F HN 0.235 nan 8.300 nan 0.000 0.450 23 L N 5.087 125.959 121.223 -0.585 0.000 2.264 23 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 23 L C -0.918 175.636 176.870 -0.526 0.000 1.044 23 L CA -0.184 53.994 54.840 -1.103 0.000 0.807 23 L CB 0.362 41.266 42.059 -1.925 0.000 1.192 23 L HN 0.443 nan 8.230 nan 0.000 0.425 24 N N 3.883 122.233 118.700 -0.583 0.000 2.362 24 N HA 0.392 5.132 4.740 -0.000 0.000 0.298 24 N C -1.426 173.814 175.510 -0.450 0.000 1.048 24 N CA -0.324 52.419 53.050 -0.511 0.000 0.858 24 N CB 1.921 39.853 38.487 -0.925 0.000 1.218 24 N HN 0.625 nan 8.380 nan 0.000 0.488 25 c N 3.755 122.301 118.600 -0.091 0.000 2.344 25 c HA 0.415 4.985 4.570 -0.000 0.000 0.326 25 c C -1.006 173.252 174.090 0.281 0.000 1.201 25 c CA -0.753 55.612 56.329 0.060 0.000 1.410 25 c CB -1.280 41.252 42.510 0.037 0.000 2.070 25 c HN 0.679 nan 8.230 nan 0.000 0.445 26 Y N 6.711 127.157 120.300 0.244 0.000 2.385 26 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 26 Y C -0.025 176.045 175.900 0.283 0.000 0.965 26 Y CA -0.563 57.729 58.100 0.321 0.000 1.180 26 Y CB 1.193 39.901 38.460 0.413 0.000 1.139 26 Y HN 0.672 nan 8.280 nan 0.000 0.502 27 V N 3.682 123.531 119.914 -0.108 0.000 2.435 27 V HA 0.927 5.047 4.120 -0.000 0.000 0.290 27 V C -0.444 175.633 176.094 -0.028 0.000 1.030 27 V CA -0.255 62.006 62.300 -0.066 0.000 0.881 27 V CB 0.793 32.576 31.823 -0.067 0.000 0.983 27 V HN 0.811 nan 8.190 nan 0.000 0.445 28 S N 1.889 117.637 115.700 0.080 0.000 2.638 28 S HA 0.848 5.318 4.470 -0.000 0.000 0.274 28 S C 0.627 175.378 174.600 0.251 0.000 1.157 28 S CA -0.016 58.280 58.200 0.160 0.000 0.826 28 S CB 1.221 64.386 63.200 -0.059 0.000 1.139 28 S HN 2.610 nan 8.310 nan 0.000 0.474 29 G N 0.299 109.188 108.800 0.149 0.000 2.153 29 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 29 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 29 G C -0.196 174.801 174.900 0.161 0.000 0.994 29 G CA 0.682 45.855 45.100 0.121 0.000 0.698 29 G HN 1.626 nan 8.290 nan 0.000 0.521 30 F N -1.471 118.525 119.950 0.076 0.000 2.450 30 F HA 0.916 5.443 4.527 -0.000 0.000 0.328 30 F C 0.076 176.026 175.800 0.251 0.000 1.068 30 F CA -1.597 56.427 58.000 0.041 0.000 1.007 30 F CB 1.329 40.183 39.000 -0.244 0.000 1.251 30 F HN 0.192 nan 8.300 nan 0.000 0.492 31 H N 0.479 119.816 119.070 0.445 0.000 3.153 31 H HA 0.296 4.852 4.556 -0.000 0.000 0.323 31 H C -2.875 172.737 175.328 0.475 0.000 1.096 31 H CA -1.403 54.911 56.048 0.444 0.000 1.385 31 H CB 2.442 32.310 29.762 0.177 0.000 2.027 31 H HN 0.507 nan 8.280 nan 0.000 0.499 32 P HA -0.011 nan 4.420 nan 0.000 0.280 32 P C 0.527 178.015 177.300 0.313 0.000 1.278 32 P CA 0.072 63.371 63.100 0.331 0.000 0.787 32 P CB 0.798 32.619 31.700 0.201 0.000 1.163 33 S N -2.311 113.331 115.700 -0.097 0.000 2.461 33 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 33 S C 0.489 175.120 174.600 0.051 0.000 1.005 33 S CA 0.231 58.231 58.200 -0.333 0.000 0.942 33 S CB -0.861 61.632 63.200 -1.178 0.000 0.776 33 S HN 0.325 nan 8.310 nan 0.000 0.514 34 D N 1.756 122.171 120.400 0.025 0.000 2.450 34 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 34 D C -0.386 175.954 176.300 0.068 0.000 1.162 34 D CA 0.506 54.509 54.000 0.005 0.000 0.879 34 D CB 0.762 41.537 40.800 -0.042 0.000 1.163 34 D HN 0.459 nan 8.370 nan 0.000 0.472 35 I N 0.580 121.153 120.570 0.004 0.000 2.908 35 I HA 0.201 4.371 4.170 -0.000 0.000 0.300 35 I C -1.560 174.486 176.117 -0.118 0.000 1.385 35 I CA -0.695 60.563 61.300 -0.070 0.000 1.004 35 I CB 2.333 40.121 38.000 -0.353 0.000 1.309 35 I HN 0.148 nan 8.210 nan 0.000 0.449 36 E N 5.899 126.001 120.200 -0.163 0.000 2.191 36 E HA 0.631 4.981 4.350 -0.000 0.000 0.263 36 E C -2.081 174.337 176.600 -0.304 0.000 0.881 36 E CA -0.593 55.695 56.400 -0.185 0.000 0.757 36 E CB 2.116 31.743 29.700 -0.122 0.000 1.147 36 E HN 0.422 nan 8.360 nan 0.000 0.414 37 V N 4.665 124.291 119.914 -0.480 0.000 2.577 37 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 37 V C -0.788 175.009 176.094 -0.494 0.000 1.042 37 V CA -0.855 61.055 62.300 -0.650 0.000 0.872 37 V CB 2.005 33.010 31.823 -1.363 0.000 0.998 37 V HN 0.722 nan 8.190 nan 0.000 0.423 38 D N 3.758 123.983 120.400 -0.292 0.000 2.575 38 D HA 0.575 5.215 4.640 -0.000 0.000 0.236 38 D C -0.878 175.346 176.300 -0.126 0.000 1.075 38 D CA -0.359 53.538 54.000 -0.172 0.000 0.860 38 D CB 3.013 43.749 40.800 -0.107 0.000 1.475 38 D HN 0.291 nan 8.370 nan 0.000 0.474 39 L N 1.902 123.077 121.223 -0.080 0.000 2.282 39 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 39 L C -0.316 176.547 176.870 -0.012 0.000 1.033 39 L CA -0.675 54.133 54.840 -0.053 0.000 0.807 39 L CB 1.087 43.103 42.059 -0.072 0.000 1.209 39 L HN 0.124 nan 8.230 nan 0.000 0.423 40 L N 3.987 125.220 121.223 0.017 0.000 2.317 40 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 40 L C -0.185 176.698 176.870 0.022 0.000 1.024 40 L CA -0.605 54.245 54.840 0.015 0.000 0.810 40 L CB 1.843 43.901 42.059 -0.002 0.000 1.240 40 L HN 0.514 nan 8.230 nan 0.000 0.427 41 K N 3.601 123.972 120.400 -0.049 0.000 2.507 41 K HA 0.269 4.589 4.320 -0.000 0.000 0.253 41 K C -0.484 175.996 176.600 -0.200 0.000 0.969 41 K CA -0.425 55.716 56.287 -0.242 0.000 0.908 41 K CB 0.512 32.935 32.500 -0.129 0.000 1.127 41 K HN 0.662 nan 8.250 nan 0.000 0.437 42 N N 3.236 121.800 118.700 -0.226 0.000 2.754 42 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 42 N C 0.515 175.983 175.510 -0.070 0.000 1.093 42 N CA 1.437 54.411 53.050 -0.127 0.000 0.699 42 N CB -1.271 37.150 38.487 -0.111 0.000 1.016 42 N HN 1.106 nan 8.380 nan 0.000 0.552 43 G N -1.313 107.453 108.800 -0.056 0.000 2.225 43 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 43 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 43 G C -0.247 174.635 174.900 -0.029 0.000 0.988 43 G CA 0.565 45.646 45.100 -0.032 0.000 0.625 43 G HN 0.428 nan 8.290 nan 0.000 0.527 44 E N 0.637 120.816 120.200 -0.035 0.000 2.175 44 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 44 E C 0.580 177.168 176.600 -0.019 0.000 0.969 44 E CA -0.846 55.538 56.400 -0.025 0.000 0.796 44 E CB 1.448 31.133 29.700 -0.024 0.000 1.104 44 E HN 0.468 nan 8.360 nan 0.000 0.395 45 R N 3.477 123.967 120.500 -0.017 0.000 2.502 45 R HA 0.057 4.397 4.340 -0.000 0.000 0.292 45 R C -0.003 176.294 176.300 -0.005 0.000 0.998 45 R CA 0.043 56.134 56.100 -0.015 0.000 1.056 45 R CB 0.127 30.415 30.300 -0.021 0.000 0.939 45 R HN 0.462 nan 8.270 nan 0.000 0.411 46 I N 4.271 124.842 120.570 0.002 0.000 2.519 46 I HA -0.001 4.169 4.170 -0.000 0.000 0.287 46 I C 1.338 177.455 176.117 -0.001 0.000 1.047 46 I CA -0.114 61.194 61.300 0.013 0.000 1.381 46 I CB 1.527 39.542 38.000 0.026 0.000 1.417 46 I HN 0.780 nan 8.210 nan 0.000 0.540 47 E N 3.005 123.206 120.200 0.001 0.000 2.024 47 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 47 E C 1.006 177.600 176.600 -0.010 0.000 0.974 47 E CA 0.801 57.199 56.400 -0.003 0.000 0.810 47 E CB 0.105 29.805 29.700 -0.001 0.000 0.775 47 E HN 0.271 nan 8.360 nan 0.000 0.453 48 K N 1.988 122.379 120.400 -0.015 0.000 3.225 48 K HA 0.045 4.365 4.320 -0.000 0.000 0.282 48 K C -0.662 175.904 176.600 -0.057 0.000 1.060 48 K CA -0.053 56.218 56.287 -0.027 0.000 1.186 48 K CB -0.602 31.886 32.500 -0.020 0.000 1.214 48 K HN -0.104 nan 8.250 nan 0.000 0.428 49 V N 1.957 121.840 119.914 -0.052 0.000 2.488 49 V HA 0.157 4.276 4.120 -0.000 0.000 0.277 49 V C -0.247 175.769 176.094 -0.130 0.000 1.046 49 V CA -0.270 61.978 62.300 -0.087 0.000 0.986 49 V CB 0.483 32.299 31.823 -0.012 0.000 0.989 49 V HN 0.555 nan 8.190 nan 0.000 0.475 50 E N 5.690 125.650 120.200 -0.401 0.000 2.254 50 E HA 0.610 4.960 4.350 -0.000 0.000 0.258 50 E C -1.268 175.011 176.600 -0.535 0.000 1.033 50 E CA -0.685 55.405 56.400 -0.517 0.000 0.893 50 E CB 1.746 31.025 29.700 -0.701 0.000 1.204 50 E HN 1.005 nan 8.360 nan 0.000 0.425 51 H N -2.614 116.219 119.070 -0.396 0.000 3.016 51 H HA 0.389 4.945 4.556 -0.000 0.000 0.362 51 H C -0.774 174.500 175.328 -0.089 0.000 1.233 51 H CA -0.969 54.845 56.048 -0.390 0.000 1.124 51 H CB 0.931 30.121 29.762 -0.954 0.000 1.850 51 H HN 0.487 nan 8.280 nan 0.000 0.549 52 S N 0.543 116.328 115.700 0.142 0.000 2.624 52 S HA 0.156 4.626 4.470 -0.000 0.000 0.263 52 S C -0.332 174.353 174.600 0.141 0.000 1.287 52 S CA -0.781 57.505 58.200 0.143 0.000 0.990 52 S CB 0.453 63.766 63.200 0.189 0.000 0.950 52 S HN 0.672 nan 8.310 nan 0.000 0.561 53 D N 1.003 121.452 120.400 0.082 0.000 2.351 53 D HA 0.190 4.830 4.640 -0.000 0.000 0.251 53 D C 0.119 176.441 176.300 0.037 0.000 1.137 53 D CA -0.357 53.682 54.000 0.065 0.000 0.879 53 D CB 0.579 41.395 40.800 0.028 0.000 1.181 53 D HN 0.484 nan 8.370 nan 0.000 0.448 54 L N 2.366 123.606 121.223 0.027 0.000 2.706 54 L HA -0.042 4.297 4.340 -0.000 0.000 0.282 54 L C 0.225 177.058 176.870 -0.061 0.000 1.219 54 L CA 1.126 55.947 54.840 -0.032 0.000 0.935 54 L CB -0.106 41.919 42.059 -0.056 0.000 1.204 54 L HN 0.306 nan 8.230 nan 0.000 0.491 55 S N 3.771 119.336 115.700 -0.225 0.000 2.720 55 S HA 0.899 5.369 4.470 -0.000 0.000 0.287 55 S C -1.092 173.250 174.600 -0.430 0.000 1.168 55 S CA -0.363 57.602 58.200 -0.392 0.000 0.832 55 S CB 0.935 63.789 63.200 -0.577 0.000 1.166 55 S HN 0.577 nan 8.310 nan 0.000 0.493 56 F N -0.800 118.930 119.950 -0.366 0.000 2.685 56 F HA 0.844 5.371 4.527 -0.000 0.000 0.315 56 F C -0.267 175.576 175.800 0.072 0.000 1.126 56 F CA -0.919 56.953 58.000 -0.213 0.000 0.950 56 F CB 0.806 39.636 39.000 -0.283 0.000 1.360 56 F HN 0.406 nan 8.300 nan 0.000 0.469 57 S N 0.217 116.138 115.700 0.367 0.000 2.719 57 S HA 0.289 4.759 4.470 -0.000 0.000 0.285 57 S C 0.994 175.600 174.600 0.010 0.000 1.137 57 S CA -0.610 57.707 58.200 0.195 0.000 1.012 57 S CB 1.339 64.628 63.200 0.149 0.000 1.134 57 S HN 0.818 nan 8.310 nan 0.000 0.544 58 K N 0.938 121.282 120.400 -0.094 0.000 2.147 58 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 58 K C 0.742 177.114 176.600 -0.380 0.000 1.049 58 K CA 1.796 57.934 56.287 -0.248 0.000 0.936 58 K CB -0.272 32.132 32.500 -0.159 0.000 0.722 58 K HN 0.654 nan 8.250 nan 0.000 0.446 59 D N -1.643 118.636 120.400 -0.201 0.000 2.319 59 D HA -0.116 4.524 4.640 -0.000 0.000 0.230 59 D C -0.217 176.053 176.300 -0.050 0.000 1.094 59 D CA 0.016 53.935 54.000 -0.134 0.000 0.856 59 D CB -0.573 40.216 40.800 -0.019 0.000 0.915 59 D HN 0.478 nan 8.370 nan 0.000 0.517 60 W N 0.136 121.394 121.300 -0.071 0.000 2.062 60 W HA -0.290 4.370 4.660 0.000 0.000 0.257 60 W C 0.389 176.637 176.519 -0.451 0.000 1.024 60 W CA 0.548 57.701 57.345 -0.320 0.000 0.471 60 W CB -2.405 26.827 29.460 -0.381 0.000 2.039 60 W HN 0.212 nan 8.180 nan 0.000 1.321 61 S N 0.728 116.388 115.700 -0.066 0.000 2.565 61 S HA 0.604 5.074 4.470 -0.000 0.000 0.276 61 S C -0.084 174.329 174.600 -0.312 0.000 1.326 61 S CA -0.750 57.355 58.200 -0.158 0.000 1.045 61 S CB 0.760 63.957 63.200 -0.004 0.000 0.918 61 S HN 0.093 nan 8.310 nan 0.000 0.505 62 F N 1.692 121.405 119.950 -0.394 0.000 2.403 62 F HA 0.508 5.035 4.527 -0.000 0.000 0.320 62 F C 0.299 175.749 175.800 -0.584 0.000 1.176 62 F CA -0.463 57.151 58.000 -0.642 0.000 1.206 62 F CB 0.655 38.980 39.000 -1.125 0.000 1.235 62 F HN 0.782 nan 8.300 nan 0.000 0.565 63 Y N -0.642 119.628 120.300 -0.049 0.000 2.519 63 Y HA 0.790 5.340 4.550 0.000 0.000 0.336 63 Y C -2.082 173.928 175.900 0.183 0.000 1.089 63 Y CA -1.653 56.477 58.100 0.050 0.000 1.025 63 Y CB 1.053 39.539 38.460 0.042 0.000 1.318 63 Y HN 0.446 nan 8.280 nan 0.000 0.452 64 L N 3.726 125.181 121.223 0.387 0.000 2.466 64 L HA 0.571 4.911 4.340 -0.000 0.000 0.258 64 L C -1.711 175.388 176.870 0.382 0.000 0.973 64 L CA -1.117 53.918 54.840 0.326 0.000 0.826 64 L CB 2.614 44.817 42.059 0.240 0.000 1.372 64 L HN 0.738 nan 8.230 nan 0.000 0.409 65 L N 1.940 123.382 121.223 0.366 0.000 2.325 65 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 65 L C -1.453 175.589 176.870 0.287 0.000 1.004 65 L CA 0.008 55.116 54.840 0.448 0.000 0.823 65 L CB 0.975 43.273 42.059 0.397 0.000 1.236 65 L HN 0.270 nan 8.230 nan 0.000 0.415 66 Y N 5.521 125.999 120.300 0.297 0.000 2.360 66 Y HA 0.654 5.204 4.550 -0.000 0.000 0.337 66 Y C -0.568 175.454 175.900 0.204 0.000 1.039 66 Y CA -0.143 58.070 58.100 0.188 0.000 1.109 66 Y CB 1.513 40.009 38.460 0.060 0.000 1.201 66 Y HN 0.614 nan 8.280 nan 0.000 0.458 67 Y N -1.023 119.354 120.300 0.129 0.000 2.624 67 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 67 Y C -1.129 174.812 175.900 0.068 0.000 1.155 67 Y CA -1.179 56.949 58.100 0.047 0.000 1.046 67 Y CB 1.841 40.335 38.460 0.057 0.000 1.316 67 Y HN 0.529 nan 8.280 nan 0.000 0.457 68 T N 0.920 115.560 114.554 0.143 0.000 2.982 68 T HA 0.262 4.612 4.350 -0.000 0.000 0.321 68 T C -1.545 173.077 174.700 -0.130 0.000 1.229 68 T CA -0.611 61.499 62.100 0.017 0.000 1.044 68 T CB 1.628 70.433 68.868 -0.104 0.000 1.184 68 T HN 0.956 nan 8.240 nan 0.000 0.477 69 E N 2.556 122.542 120.200 -0.356 0.000 2.398 69 E HA 0.528 4.878 4.350 -0.000 0.000 0.263 69 E C -0.696 175.767 176.600 -0.228 0.000 1.046 69 E CA -0.272 55.621 56.400 -0.844 0.000 0.908 69 E CB 0.372 29.621 29.700 -0.752 0.000 0.963 69 E HN 0.466 nan 8.360 nan 0.000 0.431 70 F N -0.242 119.417 119.950 -0.486 0.000 2.807 70 F HA 0.438 4.965 4.527 -0.000 0.000 0.316 70 F C -1.774 173.883 175.800 -0.237 0.000 1.162 70 F CA -1.164 56.645 58.000 -0.318 0.000 0.910 70 F CB 1.098 39.847 39.000 -0.417 0.000 1.314 70 F HN 0.183 nan 8.300 nan 0.000 0.454 71 T N 3.970 118.254 114.554 -0.449 0.000 3.009 71 T HA 0.449 4.799 4.350 -0.000 0.000 0.346 71 T C -2.822 171.630 174.700 -0.413 0.000 1.092 71 T CA -0.981 60.831 62.100 -0.481 0.000 1.080 71 T CB 1.224 69.975 68.868 -0.195 0.000 1.037 71 T HN 0.576 nan 8.240 nan 0.000 0.487 72 P HA 0.274 nan 4.420 nan 0.000 0.270 72 P C -0.269 177.061 177.300 0.051 0.000 1.223 72 P CA -0.088 62.939 63.100 -0.122 0.000 0.785 72 P CB 0.744 32.424 31.700 -0.034 0.000 0.923 73 T N -3.234 111.433 114.554 0.187 0.000 2.865 73 T HA 0.299 4.648 4.350 -0.000 0.000 0.294 73 T C 1.093 175.880 174.700 0.144 0.000 1.119 73 T CA -0.707 61.467 62.100 0.123 0.000 1.007 73 T CB 1.416 70.346 68.868 0.104 0.000 1.225 73 T HN 0.461 nan 8.240 nan 0.000 0.515 74 E N 0.751 121.004 120.200 0.089 0.000 2.268 74 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 74 E C 1.433 178.076 176.600 0.072 0.000 0.995 74 E CA 1.073 57.515 56.400 0.071 0.000 0.836 74 E CB -0.349 29.375 29.700 0.040 0.000 0.763 74 E HN 0.732 nan 8.360 nan 0.000 0.491 75 K N 0.390 120.835 120.400 0.074 0.000 2.313 75 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 75 K C 0.325 176.960 176.600 0.059 0.000 1.061 75 K CA 0.105 56.425 56.287 0.055 0.000 0.980 75 K CB 0.116 32.636 32.500 0.033 0.000 0.888 75 K HN -0.156 nan 8.250 nan 0.000 0.502 76 D N 3.104 123.551 120.400 0.079 0.000 2.472 76 D HA 0.001 4.641 4.640 -0.000 0.000 0.248 76 D C -0.607 175.693 176.300 -0.000 0.000 1.174 76 D CA 0.591 54.593 54.000 0.003 0.000 0.883 76 D CB 0.617 41.433 40.800 0.026 0.000 1.149 76 D HN 0.278 nan 8.370 nan 0.000 0.488 77 E N 1.948 122.080 120.200 -0.114 0.000 2.227 77 E HA 0.253 4.603 4.350 -0.000 0.000 0.282 77 E C -0.664 175.816 176.600 -0.201 0.000 1.015 77 E CA -0.421 55.966 56.400 -0.022 0.000 0.823 77 E CB 1.002 30.705 29.700 0.005 0.000 1.081 77 E HN 0.351 nan 8.360 nan 0.000 0.396 78 Y N 0.730 121.198 120.300 0.279 0.000 2.468 78 Y HA 0.672 5.221 4.550 -0.000 0.000 0.342 78 Y C 0.193 176.196 175.900 0.171 0.000 1.021 78 Y CA -0.699 57.511 58.100 0.184 0.000 1.079 78 Y CB 2.150 40.677 38.460 0.112 0.000 1.226 78 Y HN 0.582 nan 8.280 nan 0.000 0.460 79 A N 0.607 123.560 122.820 0.223 0.000 2.599 79 A HA 0.693 5.013 4.320 -0.000 0.000 0.290 79 A C -1.917 175.704 177.584 0.062 0.000 1.101 79 A CA -0.733 51.390 52.037 0.144 0.000 0.674 79 A CB 1.164 20.222 19.000 0.096 0.000 1.277 79 A HN 0.814 nan 8.150 nan 0.000 0.419 80 c N 0.834 119.457 118.600 0.039 0.000 2.408 80 c HA 0.846 5.416 4.570 -0.000 0.000 0.321 80 c C -0.245 173.826 174.090 -0.032 0.000 1.245 80 c CA -0.499 55.819 56.329 -0.017 0.000 1.523 80 c CB 0.703 43.205 42.510 -0.013 0.000 2.178 80 c HN 0.876 nan 8.230 nan 0.000 0.488 81 R N 4.916 125.372 120.500 -0.073 0.000 2.437 81 R HA 0.774 5.114 4.340 -0.000 0.000 0.310 81 R C -1.910 174.316 176.300 -0.124 0.000 0.955 81 R CA -0.273 55.782 56.100 -0.075 0.000 0.851 81 R CB 1.533 31.795 30.300 -0.063 0.000 1.161 81 R HN 0.639 nan 8.270 nan 0.000 0.446 82 V N 4.378 124.226 119.914 -0.110 0.000 2.588 82 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 82 V C -0.436 175.598 176.094 -0.099 0.000 1.042 82 V CA -0.908 61.304 62.300 -0.146 0.000 0.877 82 V CB 1.903 33.627 31.823 -0.164 0.000 0.996 82 V HN 0.848 nan 8.190 nan 0.000 0.425 83 N N 1.949 120.589 118.700 -0.099 0.000 2.269 83 N HA 0.560 5.300 4.740 -0.000 0.000 0.304 83 N C -1.606 173.903 175.510 -0.000 0.000 1.072 83 N CA -0.562 52.461 53.050 -0.046 0.000 0.802 83 N CB 1.568 40.024 38.487 -0.051 0.000 1.348 83 N HN 0.905 nan 8.380 nan 0.000 0.484 84 H N 2.186 121.198 119.070 -0.097 0.000 3.046 84 H HA 0.059 4.615 4.556 -0.000 0.000 0.361 84 H C 0.341 175.650 175.328 -0.032 0.000 1.235 84 H CA -0.544 55.454 56.048 -0.084 0.000 1.146 84 H CB 2.021 31.720 29.762 -0.105 0.000 1.859 84 H HN 0.398 nan 8.280 nan 0.000 0.548 85 V N 3.259 122.876 119.914 -0.494 0.000 2.363 85 V HA -0.285 3.835 4.120 -0.000 0.000 0.254 85 V C 2.059 178.106 176.094 -0.078 0.000 1.074 85 V CA 3.325 65.466 62.300 -0.265 0.000 1.069 85 V CB -0.657 30.987 31.823 -0.297 0.000 0.659 85 V HN 0.924 nan 8.190 nan 0.000 0.455 86 T N -2.143 112.451 114.554 0.068 0.000 3.118 86 T HA 0.156 4.506 4.350 -0.000 0.000 0.260 86 T C 0.535 175.302 174.700 0.111 0.000 1.139 86 T CA 0.280 62.477 62.100 0.161 0.000 1.085 86 T CB -0.437 68.605 68.868 0.291 0.000 0.934 86 T HN 0.406 nan 8.240 nan 0.000 0.518 87 L N 2.301 123.578 121.223 0.091 0.000 2.296 87 L HA 0.408 4.748 4.340 -0.000 0.000 0.286 87 L C 1.434 178.317 176.870 0.023 0.000 1.023 87 L CA -0.746 54.126 54.840 0.053 0.000 0.812 87 L CB 1.766 43.853 42.059 0.048 0.000 1.223 87 L HN 0.142 nan 8.230 nan 0.000 0.421 88 S N 1.459 117.169 115.700 0.018 0.000 2.515 88 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 88 S C 0.396 174.996 174.600 0.001 0.000 0.987 88 S CA 0.147 58.351 58.200 0.007 0.000 0.936 88 S CB -0.211 62.994 63.200 0.008 0.000 0.766 88 S HN 0.759 nan 8.310 nan 0.000 0.528 89 Q N -1.067 118.734 119.800 0.001 0.000 2.578 89 Q HA 0.513 4.853 4.340 -0.000 0.000 0.284 89 Q C -3.580 172.416 176.000 -0.008 0.000 0.960 89 Q CA -2.302 53.497 55.803 -0.005 0.000 0.809 89 Q CB 0.229 28.965 28.738 -0.004 0.000 1.462 89 Q HN -0.058 nan 8.270 nan 0.000 0.392 90 P HA -0.012 nan 4.420 nan 0.000 0.265 90 P C -1.204 176.085 177.300 -0.017 0.000 1.187 90 P CA 0.161 63.246 63.100 -0.024 0.000 0.766 90 P CB 0.433 32.114 31.700 -0.031 0.000 0.820 91 K N 3.485 123.872 120.400 -0.022 0.000 2.213 91 K HA 0.462 4.782 4.320 -0.000 0.000 0.270 91 K C -0.811 175.780 176.600 -0.015 0.000 1.002 91 K CA -0.515 55.764 56.287 -0.012 0.000 0.868 91 K CB 0.445 32.939 32.500 -0.010 0.000 1.093 91 K HN 0.389 nan 8.250 nan 0.000 0.454 92 I N 4.675 125.245 120.570 -0.000 0.000 2.378 92 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 92 I C -0.851 175.283 176.117 0.028 0.000 0.992 92 I CA -1.144 60.161 61.300 0.007 0.000 1.154 92 I CB 1.963 39.968 38.000 0.009 0.000 1.315 92 I HN 0.282 nan 8.210 nan 0.000 0.448 93 V N 6.921 126.860 119.914 0.043 0.000 2.409 93 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 93 V C 0.121 176.280 176.094 0.108 0.000 1.020 93 V CA -0.950 61.394 62.300 0.073 0.000 0.848 93 V CB 1.521 33.394 31.823 0.083 0.000 0.990 93 V HN 0.641 nan 8.190 nan 0.000 0.430 94 K N 2.898 123.368 120.400 0.117 0.000 2.202 94 K HA 0.200 4.519 4.320 -0.000 0.000 0.264 94 K C -0.581 176.168 176.600 0.249 0.000 1.010 94 K CA -0.519 55.866 56.287 0.163 0.000 0.940 94 K CB 1.207 33.777 32.500 0.117 0.000 0.983 94 K HN 0.679 nan 8.250 nan 0.000 0.475 95 W N 4.166 125.530 121.300 0.106 0.000 2.481 95 W HA 0.057 4.717 4.660 -0.000 0.000 0.320 95 W C -0.613 175.983 176.519 0.129 0.000 1.209 95 W CA -0.513 56.908 57.345 0.126 0.000 1.400 95 W CB 0.040 29.596 29.460 0.159 0.000 1.361 95 W HN 0.408 nan 8.180 nan 0.000 0.456 96 D N 4.928 125.270 120.400 -0.097 0.000 2.313 96 D HA 0.149 4.789 4.640 -0.000 0.000 0.239 96 D C 1.242 177.206 176.300 -0.561 0.000 1.142 96 D CA -0.164 53.672 54.000 -0.274 0.000 0.847 96 D CB 0.937 41.696 40.800 -0.069 0.000 1.082 96 D HN 0.549 nan 8.370 nan 0.000 0.480 97 R N 2.033 122.060 120.500 -0.789 0.000 2.303 97 R HA -0.068 4.272 4.340 -0.000 0.000 0.225 97 R C -0.055 176.115 176.300 -0.217 0.000 1.114 97 R CA 0.930 56.630 56.100 -0.667 0.000 1.007 97 R CB 0.222 30.200 30.300 -0.537 0.000 0.861 97 R HN 0.442 nan 8.270 nan 0.000 0.471 98 D N -0.295 120.014 120.400 -0.151 0.000 3.008 98 D HA 0.223 4.863 4.640 -0.000 0.000 0.312 98 D C -0.118 176.175 176.300 -0.012 0.000 1.361 98 D CA 0.117 54.087 54.000 -0.052 0.000 0.858 98 D CB 0.645 41.415 40.800 -0.050 0.000 1.098 98 D HN 0.082 nan 8.370 nan 0.000 0.482 99 M N 0.000 119.615 119.600 0.025 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.335 55.300 0.059 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411