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 2qke_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAPLRKTYVL KLYVAGNTPN SVRALKTLNN ILEKEFKGVY ALKVIDVLKN DATA SEQUENCE PQLAEEDKIL ATPTLAKVLP PPVRRIIGDL SNREKVLIGL DLLYEEIGDQ DATA SEQUENCE AEDDLGLE 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 1.014 123.830 122.820 -0.007 0.000 2.364 2 A HA 0.504 4.824 4.320 -0.000 0.000 0.258 2 A C -1.137 176.442 177.584 -0.008 0.000 1.131 2 A CA -0.368 51.666 52.037 -0.005 0.000 0.800 2 A CB -0.433 18.565 19.000 -0.004 0.000 1.086 2 A HN 0.527 nan 8.150 nan 0.000 0.508 3 P HA -0.010 nan 4.420 nan 0.000 0.216 3 P C -0.010 177.283 177.300 -0.013 0.000 1.153 3 P CA 1.020 64.115 63.100 -0.008 0.000 0.848 3 P CB -0.154 31.544 31.700 -0.004 0.000 0.787 4 L N -1.438 119.777 121.223 -0.014 0.000 2.347 4 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 4 L C 0.765 177.611 176.870 -0.040 0.000 1.019 4 L CA -0.467 54.358 54.840 -0.025 0.000 0.806 4 L CB 0.580 42.631 42.059 -0.014 0.000 1.339 4 L HN -0.272 nan 8.230 nan 0.000 0.463 5 R N 0.740 121.197 120.500 -0.072 0.000 2.986 5 R HA 0.205 4.545 4.340 -0.000 0.000 0.193 5 R C -1.499 174.690 176.300 -0.185 0.000 1.533 5 R CA -0.453 55.589 56.100 -0.097 0.000 1.112 5 R CB 0.628 30.884 30.300 -0.073 0.000 1.546 5 R HN 0.610 nan 8.270 nan 0.000 0.605 6 K N 0.941 121.178 120.400 -0.272 0.000 2.274 6 K HA 0.654 4.974 4.320 -0.000 0.000 0.262 6 K C -0.378 175.761 176.600 -0.770 0.000 0.961 6 K CA -0.410 55.491 56.287 -0.642 0.000 0.833 6 K CB 2.298 34.355 32.500 -0.738 0.000 1.102 6 K HN 0.033 nan 8.250 nan 0.000 0.436 7 T N 1.084 115.176 114.554 -0.770 0.000 2.868 7 T HA 0.209 4.559 4.350 -0.000 0.000 0.306 7 T C -1.155 173.353 174.700 -0.321 0.000 1.224 7 T CA -0.772 61.083 62.100 -0.408 0.000 1.012 7 T CB 0.530 69.310 68.868 -0.146 0.000 1.221 7 T HN 0.329 nan 8.240 nan 0.000 0.499 8 Y N 1.708 122.014 120.300 0.010 0.000 2.576 8 Y HA 0.253 4.803 4.550 -0.000 0.000 0.348 8 Y C 0.718 176.684 175.900 0.111 0.000 1.212 8 Y CA -0.354 57.800 58.100 0.091 0.000 1.683 8 Y CB -0.569 37.927 38.460 0.061 0.000 1.484 8 Y HN 0.234 nan 8.280 nan 0.000 0.477 9 V N 5.100 125.096 119.914 0.137 0.000 2.585 9 V HA -0.080 4.040 4.120 -0.000 0.000 0.296 9 V C 0.074 176.254 176.094 0.143 0.000 1.035 9 V CA -0.404 61.962 62.300 0.109 0.000 1.084 9 V CB 0.905 32.739 31.823 0.020 0.000 0.953 9 V HN 0.400 nan 8.190 nan 0.000 0.483 10 L N 7.105 128.397 121.223 0.114 0.000 2.272 10 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 10 L C 0.062 176.932 176.870 0.000 0.000 1.045 10 L CA -0.013 54.864 54.840 0.063 0.000 0.842 10 L CB 0.400 42.463 42.059 0.006 0.000 1.224 10 L HN 0.545 nan 8.230 nan 0.000 0.430 11 K N 5.062 125.458 120.400 -0.007 0.000 2.201 11 K HA 0.527 4.847 4.320 -0.000 0.000 0.278 11 K C -1.137 175.357 176.600 -0.178 0.000 1.027 11 K CA -0.640 55.566 56.287 -0.135 0.000 0.909 11 K CB 1.363 33.778 32.500 -0.140 0.000 1.062 11 K HN 0.360 nan 8.250 nan 0.000 0.465 12 L N 3.420 124.468 121.223 -0.292 0.000 2.346 12 L HA 0.368 4.708 4.340 -0.000 0.000 0.276 12 L C -1.169 175.474 176.870 -0.379 0.000 1.006 12 L CA -0.470 54.255 54.840 -0.192 0.000 0.817 12 L CB 0.927 42.929 42.059 -0.095 0.000 1.272 12 L HN 0.459 nan 8.230 nan 0.000 0.421 13 Y N 3.032 123.332 120.300 0.001 0.000 2.356 13 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 13 Y C 0.049 175.949 175.900 -0.000 0.000 0.958 13 Y CA -1.064 57.036 58.100 0.001 0.000 1.196 13 Y CB 1.661 40.122 38.460 0.002 0.000 1.137 13 Y HN 0.337 nan 8.280 nan 0.000 0.485 14 V N -0.047 119.922 119.914 0.091 0.000 2.769 14 V HA 0.982 5.101 4.120 -0.000 0.000 0.312 14 V C -0.298 175.829 176.094 0.055 0.000 1.061 14 V CA -1.360 60.975 62.300 0.059 0.000 0.931 14 V CB 1.704 33.539 31.823 0.021 0.000 1.010 14 V HN 0.784 nan 8.190 nan 0.000 0.433 15 A N 2.987 125.833 122.820 0.042 0.000 2.260 15 A HA 0.883 5.203 4.320 -0.000 0.000 0.312 15 A C 0.874 178.471 177.584 0.021 0.000 1.321 15 A CA 0.332 52.389 52.037 0.033 0.000 0.928 15 A CB -0.337 18.680 19.000 0.028 0.000 1.158 15 A HN 2.842 nan 8.150 nan 0.000 0.542 16 G N 2.135 110.946 108.800 0.018 0.000 2.760 16 G HA2 0.062 4.022 3.960 -0.000 0.000 0.246 16 G HA3 0.062 4.022 3.960 -0.000 0.000 0.246 16 G C -0.676 174.228 174.900 0.008 0.000 1.359 16 G CA -0.156 44.950 45.100 0.011 0.000 0.861 16 G HN 2.259 nan 8.290 nan 0.000 0.541 17 N N -1.565 117.138 118.700 0.005 0.000 2.793 17 N HA 0.494 5.234 4.740 -0.000 0.000 0.251 17 N C -0.416 175.095 175.510 0.001 0.000 1.308 17 N CA 0.148 53.199 53.050 0.002 0.000 0.781 17 N CB 1.164 39.650 38.487 -0.001 0.000 1.439 17 N HN 1.105 nan 8.380 nan 0.000 0.562 18 T N -0.861 113.694 114.554 0.001 0.000 2.832 18 T HA 0.419 4.768 4.350 -0.000 0.000 0.296 18 T C -2.259 172.441 174.700 0.000 0.000 0.968 18 T CA -1.836 60.265 62.100 0.001 0.000 1.107 18 T CB 0.906 69.775 68.868 0.002 0.000 0.916 18 T HN 0.304 nan 8.240 nan 0.000 0.517 19 P HA 0.146 nan 4.420 nan 0.000 0.257 19 P C -0.149 177.151 177.300 -0.000 0.000 1.269 19 P CA 0.418 63.517 63.100 -0.001 0.000 1.122 19 P CB -0.159 31.541 31.700 -0.000 0.000 1.285 20 N N 1.686 120.385 118.700 -0.001 0.000 2.473 20 N HA -0.160 4.580 4.740 -0.000 0.000 0.306 20 N C 1.234 176.743 175.510 -0.001 0.000 1.335 20 N CA 0.925 53.974 53.050 -0.001 0.000 2.535 20 N CB -0.905 37.582 38.487 -0.000 0.000 1.963 20 N HN 0.083 nan 8.380 nan 0.000 1.159 21 S N 0.013 115.712 115.700 -0.002 0.000 2.414 21 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 21 S C 1.739 176.336 174.600 -0.005 0.000 1.022 21 S CA 1.305 59.503 58.200 -0.003 0.000 0.958 21 S CB -0.405 62.794 63.200 -0.002 0.000 0.797 21 S HN 0.177 nan 8.310 nan 0.000 0.493 22 V N 2.334 122.246 119.914 -0.004 0.000 2.515 22 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 22 V C 2.791 178.882 176.094 -0.005 0.000 1.058 22 V CA 1.786 64.083 62.300 -0.005 0.000 1.064 22 V CB -0.967 30.853 31.823 -0.004 0.000 0.675 22 V HN 0.432 nan 8.190 nan 0.000 0.461 23 R N 0.925 121.424 120.500 -0.003 0.000 2.064 23 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 23 R C 2.590 178.889 176.300 -0.002 0.000 1.144 23 R CA 1.475 57.573 56.100 -0.002 0.000 0.932 23 R CB -0.891 29.409 30.300 -0.001 0.000 0.833 23 R HN 0.462 nan 8.270 nan 0.000 0.429 24 A N 1.526 124.344 122.820 -0.003 0.000 1.958 24 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 24 A C 2.238 179.819 177.584 -0.006 0.000 1.178 24 A CA 1.427 53.462 52.037 -0.004 0.000 0.642 24 A CB -0.716 18.282 19.000 -0.004 0.000 0.816 24 A HN 0.214 nan 8.150 nan 0.000 0.453 25 L N -1.110 120.109 121.223 -0.008 0.000 2.056 25 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 25 L C 2.620 179.485 176.870 -0.008 0.000 1.078 25 L CA 1.691 56.524 54.840 -0.012 0.000 0.749 25 L CB -0.433 41.616 42.059 -0.015 0.000 0.901 25 L HN 0.392 nan 8.230 nan 0.000 0.433 26 K N -0.645 119.752 120.400 -0.005 0.000 2.057 26 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 26 K C 2.045 178.646 176.600 0.002 0.000 1.049 26 K CA 1.744 58.030 56.287 -0.001 0.000 0.931 26 K CB -0.249 32.251 32.500 -0.001 0.000 0.714 26 K HN 0.307 nan 8.250 nan 0.000 0.440 27 T N 2.452 117.007 114.554 0.002 0.000 2.569 27 T HA -0.184 4.166 4.350 -0.000 0.000 0.263 27 T C 1.746 176.450 174.700 0.008 0.000 1.074 27 T CA 1.511 63.614 62.100 0.005 0.000 1.176 27 T CB -0.471 68.399 68.868 0.003 0.000 0.863 27 T HN 0.150 nan 8.240 nan 0.000 0.410 28 L N 2.255 123.479 121.223 0.002 0.000 2.137 28 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 28 L C 1.925 178.800 176.870 0.008 0.000 1.085 28 L CA 1.866 56.706 54.840 -0.000 0.000 0.760 28 L CB -1.177 40.873 42.059 -0.015 0.000 0.893 28 L HN 0.345 nan 8.230 nan 0.000 0.434 29 N N -0.482 118.223 118.700 0.008 0.000 2.289 29 N HA -0.223 4.517 4.740 -0.000 0.000 0.184 29 N C 1.318 176.847 175.510 0.032 0.000 1.016 29 N CA 1.231 54.291 53.050 0.017 0.000 0.872 29 N CB -0.042 38.451 38.487 0.009 0.000 0.973 29 N HN 0.786 nan 8.380 nan 0.000 0.433 30 N N 0.484 119.202 118.700 0.030 0.000 2.402 30 N HA -0.023 4.716 4.740 -0.000 0.000 0.174 30 N C 1.558 177.099 175.510 0.053 0.000 1.027 30 N CA 0.363 53.435 53.050 0.037 0.000 0.891 30 N CB -0.393 38.108 38.487 0.024 0.000 1.016 30 N HN 0.108 nan 8.380 nan 0.000 0.439 31 I N 0.655 121.256 120.570 0.052 0.000 2.502 31 I HA -0.180 3.990 4.170 -0.000 0.000 0.258 31 I C 1.740 177.940 176.117 0.138 0.000 1.172 31 I CA 0.920 62.263 61.300 0.073 0.000 1.430 31 I CB -1.000 37.035 38.000 0.057 0.000 1.086 31 I HN 0.232 nan 8.210 nan 0.000 0.440 32 L N 0.297 121.600 121.223 0.133 0.000 2.116 32 L HA -0.034 4.306 4.340 -0.000 0.000 0.200 32 L C 2.357 179.362 176.870 0.224 0.000 1.084 32 L CA 0.752 55.721 54.840 0.215 0.000 0.766 32 L CB -0.629 41.515 42.059 0.141 0.000 0.930 32 L HN 0.071 nan 8.230 nan 0.000 0.453 33 E N 0.310 120.594 120.200 0.140 0.000 2.396 33 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 33 E C 1.702 178.351 176.600 0.081 0.000 1.023 33 E CA 0.825 57.290 56.400 0.108 0.000 0.857 33 E CB 0.052 29.793 29.700 0.068 0.000 0.775 33 E HN 0.333 nan 8.360 nan 0.000 0.525 34 K N 1.450 121.895 120.400 0.076 0.000 2.035 34 K HA -0.088 4.232 4.320 -0.000 0.000 0.213 34 K C 1.728 178.316 176.600 -0.019 0.000 1.027 34 K CA 0.815 57.119 56.287 0.028 0.000 0.950 34 K CB 0.069 32.584 32.500 0.025 0.000 0.790 34 K HN -0.094 nan 8.250 nan 0.000 0.448 35 E N -0.722 119.449 120.200 -0.048 0.000 2.268 35 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 35 E C 0.055 176.263 176.600 -0.653 0.000 0.995 35 E CA 0.835 57.044 56.400 -0.319 0.000 0.836 35 E CB 0.103 29.618 29.700 -0.308 0.000 0.763 35 E HN 0.271 nan 8.360 nan 0.000 0.491 36 F N 0.972 120.985 119.950 0.104 0.000 2.688 36 F HA 0.175 4.702 4.527 -0.000 0.000 0.376 36 F C -0.467 175.400 175.800 0.111 0.000 1.428 36 F CA -0.930 57.157 58.000 0.145 0.000 1.156 36 F CB 0.526 39.720 39.000 0.324 0.000 1.141 36 F HN -0.269 nan 8.300 nan 0.000 0.521 37 K N 0.088 120.572 120.400 0.140 0.000 2.320 37 K HA 0.362 4.682 4.320 -0.000 0.000 0.273 37 K C 1.113 177.770 176.600 0.096 0.000 1.146 37 K CA 0.908 57.254 56.287 0.100 0.000 1.144 37 K CB -0.233 32.292 32.500 0.043 0.000 0.878 37 K HN 0.617 nan 8.250 nan 0.000 0.458 38 G N 1.680 110.541 108.800 0.101 0.000 2.313 38 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.215 38 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.215 38 G C 0.841 175.774 174.900 0.054 0.000 1.023 38 G CA -0.009 45.131 45.100 0.067 0.000 0.626 38 G HN 0.385 nan 8.290 nan 0.000 0.503 39 V N -0.411 119.539 119.914 0.061 0.000 2.453 39 V HA 0.229 4.349 4.120 -0.000 0.000 0.247 39 V C 1.404 177.292 176.094 -0.345 0.000 1.048 39 V CA 1.823 64.047 62.300 -0.126 0.000 1.049 39 V CB -0.725 31.000 31.823 -0.162 0.000 0.672 39 V HN 0.480 nan 8.190 nan 0.000 0.457 40 Y N -1.126 119.255 120.300 0.136 0.000 2.693 40 Y HA 0.822 5.372 4.550 -0.000 0.000 0.331 40 Y C -0.043 175.894 175.900 0.061 0.000 1.092 40 Y CA -0.558 57.594 58.100 0.087 0.000 1.131 40 Y CB 1.797 40.270 38.460 0.022 0.000 1.318 40 Y HN 0.023 nan 8.280 nan 0.000 0.510 41 A N 1.121 124.082 122.820 0.235 0.000 2.540 41 A HA 0.588 4.908 4.320 -0.000 0.000 0.297 41 A C -2.221 175.411 177.584 0.079 0.000 1.056 41 A CA -0.528 51.577 52.037 0.113 0.000 0.700 41 A CB 1.236 20.266 19.000 0.051 0.000 1.280 41 A HN 0.597 nan 8.150 nan 0.000 0.398 42 L N 1.302 122.550 121.223 0.041 0.000 2.421 42 L HA 0.817 5.157 4.340 -0.000 0.000 0.263 42 L C -0.081 176.777 176.870 -0.019 0.000 1.122 42 L CA 0.102 54.945 54.840 0.004 0.000 0.804 42 L CB 0.941 42.996 42.059 -0.006 0.000 1.150 42 L HN 0.633 nan 8.230 nan 0.000 0.457 43 K N 2.965 123.334 120.400 -0.052 0.000 2.635 43 K HA 0.325 4.645 4.320 -0.000 0.000 0.266 43 K C -2.086 174.430 176.600 -0.139 0.000 1.033 43 K CA -0.352 55.886 56.287 -0.081 0.000 0.919 43 K CB 1.346 33.799 32.500 -0.078 0.000 1.289 43 K HN 0.423 nan 8.250 nan 0.000 0.463 44 V N 5.563 125.402 119.914 -0.125 0.000 2.532 44 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 44 V C 0.307 176.296 176.094 -0.176 0.000 1.041 44 V CA -0.701 61.508 62.300 -0.152 0.000 0.926 44 V CB 1.627 33.398 31.823 -0.087 0.000 0.992 44 V HN 0.554 nan 8.190 nan 0.000 0.457 45 I N 3.529 123.954 120.570 -0.243 0.000 2.439 45 I HA 0.317 4.486 4.170 -0.000 0.000 0.283 45 I C -0.497 175.591 176.117 -0.049 0.000 1.023 45 I CA -0.317 60.883 61.300 -0.166 0.000 1.100 45 I CB 1.679 39.523 38.000 -0.260 0.000 1.238 45 I HN 0.575 nan 8.210 nan 0.000 0.445 46 D N 5.941 126.333 120.400 -0.012 0.000 2.316 46 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 46 D C 0.940 177.267 176.300 0.045 0.000 1.171 46 D CA -0.212 53.799 54.000 0.017 0.000 0.856 46 D CB 2.145 42.949 40.800 0.006 0.000 1.090 46 D HN 0.268 nan 8.370 nan 0.000 0.476 47 V N 4.628 124.584 119.914 0.070 0.000 2.759 47 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 47 V C 2.220 178.340 176.094 0.042 0.000 1.080 47 V CA 0.779 63.123 62.300 0.072 0.000 1.101 47 V CB -0.277 31.592 31.823 0.077 0.000 0.698 47 V HN 0.570 nan 8.190 nan 0.000 0.477 48 L N -0.116 121.126 121.223 0.032 0.000 2.141 48 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 48 L C 2.273 179.154 176.870 0.018 0.000 1.094 48 L CA 1.766 56.619 54.840 0.021 0.000 0.763 48 L CB -0.727 41.342 42.059 0.017 0.000 0.908 48 L HN 0.273 nan 8.230 nan 0.000 0.437 49 K N -0.741 119.670 120.400 0.019 0.000 2.284 49 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 49 K C -0.218 176.393 176.600 0.018 0.000 1.048 49 K CA 0.415 56.711 56.287 0.014 0.000 0.987 49 K CB 0.438 32.944 32.500 0.010 0.000 0.800 49 K HN 0.279 nan 8.250 nan 0.000 0.486 50 N N 1.074 119.790 118.700 0.028 0.000 2.725 50 N HA 0.143 4.883 4.740 -0.000 0.000 0.248 50 N C -2.602 172.935 175.510 0.045 0.000 1.402 50 N CA -1.010 52.060 53.050 0.034 0.000 0.766 50 N CB 1.789 40.299 38.487 0.037 0.000 1.223 50 N HN -0.055 nan 8.380 nan 0.000 0.515 51 P HA -0.081 nan 4.420 nan 0.000 0.213 51 P C 0.051 177.367 177.300 0.027 0.000 1.170 51 P CA 1.241 64.359 63.100 0.029 0.000 0.893 51 P CB 0.334 32.045 31.700 0.019 0.000 0.784 52 Q N 0.052 119.866 119.800 0.022 0.000 2.244 52 Q HA 0.129 4.469 4.340 -0.000 0.000 0.278 52 Q C -0.500 175.516 176.000 0.027 0.000 1.093 52 Q CA 0.569 56.383 55.803 0.018 0.000 0.916 52 Q CB -0.589 28.158 28.738 0.015 0.000 1.159 52 Q HN 0.021 nan 8.270 nan 0.000 0.384 53 L N 1.901 123.135 121.223 0.019 0.000 2.371 53 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 53 L C 0.178 177.063 176.870 0.025 0.000 1.124 53 L CA -0.138 54.718 54.840 0.026 0.000 0.816 53 L CB 0.896 42.948 42.059 -0.012 0.000 1.129 53 L HN 0.691 nan 8.230 nan 0.000 0.448 54 A N 2.325 125.169 122.820 0.040 0.000 2.331 54 A HA 0.310 4.630 4.320 -0.000 0.000 0.283 54 A C 1.178 178.776 177.584 0.024 0.000 1.142 54 A CA -0.383 51.672 52.037 0.031 0.000 0.812 54 A CB -0.002 19.021 19.000 0.037 0.000 1.074 54 A HN 0.927 nan 8.150 nan 0.000 0.497 55 E N 1.250 121.459 120.200 0.016 0.000 2.257 55 E HA -0.311 4.039 4.350 -0.000 0.000 0.229 55 E C 1.287 177.896 176.600 0.015 0.000 1.089 55 E CA 2.463 58.870 56.400 0.012 0.000 0.947 55 E CB -0.078 29.628 29.700 0.011 0.000 0.808 55 E HN 0.872 nan 8.360 nan 0.000 0.471 56 E N 0.588 120.802 120.200 0.024 0.000 2.274 56 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 56 E C 0.007 176.634 176.600 0.044 0.000 0.996 56 E CA 0.137 56.557 56.400 0.032 0.000 0.840 56 E CB 0.080 29.800 29.700 0.034 0.000 0.772 56 E HN 0.245 nan 8.360 nan 0.000 0.491 57 D N 1.726 122.157 120.400 0.052 0.000 2.425 57 D HA 0.062 4.702 4.640 -0.000 0.000 0.247 57 D C -0.083 176.211 176.300 -0.011 0.000 1.147 57 D CA 0.701 54.745 54.000 0.073 0.000 0.879 57 D CB 0.975 41.842 40.800 0.111 0.000 1.179 57 D HN -0.054 nan 8.370 nan 0.000 0.456 58 K N 2.410 122.789 120.400 -0.035 0.000 2.464 58 K HA 0.493 4.812 4.320 -0.000 0.000 0.253 58 K C -1.389 175.083 176.600 -0.214 0.000 0.933 58 K CA -0.678 55.551 56.287 -0.097 0.000 0.801 58 K CB 1.319 33.806 32.500 -0.022 0.000 1.271 58 K HN 0.313 nan 8.250 nan 0.000 0.430 59 I N 5.907 126.308 120.570 -0.281 0.000 2.382 59 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 59 I C -0.536 175.505 176.117 -0.127 0.000 1.007 59 I CA -0.799 60.304 61.300 -0.330 0.000 1.142 59 I CB 1.241 38.957 38.000 -0.474 0.000 1.289 59 I HN 0.429 nan 8.210 nan 0.000 0.453 60 L N 4.606 125.802 121.223 -0.045 0.000 2.358 60 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 60 L C 0.680 177.548 176.870 -0.002 0.000 1.032 60 L CA -0.924 53.906 54.840 -0.016 0.000 0.805 60 L CB 1.387 43.451 42.059 0.007 0.000 1.253 60 L HN 0.603 nan 8.230 nan 0.000 0.452 61 A N 0.444 123.263 122.820 -0.003 0.000 2.491 61 A HA 0.211 4.531 4.320 -0.000 0.000 0.261 61 A C 1.224 178.814 177.584 0.010 0.000 1.101 61 A CA -0.142 51.896 52.037 0.002 0.000 0.772 61 A CB 0.084 19.082 19.000 -0.002 0.000 1.043 61 A HN 0.896 nan 8.150 nan 0.000 0.501 62 T N 4.640 119.204 114.554 0.017 0.000 2.624 62 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 62 T C -0.438 174.265 174.700 0.005 0.000 1.050 62 T CA 2.598 64.708 62.100 0.016 0.000 1.163 62 T CB -1.391 67.486 68.868 0.015 0.000 0.861 62 T HN 0.646 nan 8.240 nan 0.000 0.443 63 P HA -0.197 nan 4.420 nan 0.000 0.216 63 P C 2.001 179.299 177.300 -0.003 0.000 1.157 63 P CA 2.236 65.335 63.100 -0.002 0.000 0.880 63 P CB -0.468 31.231 31.700 -0.001 0.000 0.791 64 T N -1.832 112.721 114.554 -0.001 0.000 2.545 64 T HA -0.190 4.160 4.350 -0.000 0.000 0.261 64 T C 1.741 176.439 174.700 -0.002 0.000 1.097 64 T CA 1.280 63.379 62.100 -0.001 0.000 1.189 64 T CB -1.381 67.488 68.868 0.001 0.000 0.863 64 T HN -0.069 nan 8.240 nan 0.000 0.405 65 L N 1.691 122.915 121.223 0.002 0.000 2.362 65 L HA 0.324 4.664 4.340 -0.000 0.000 0.219 65 L C 2.746 179.608 176.870 -0.013 0.000 1.134 65 L CA 1.201 56.042 54.840 0.001 0.000 0.807 65 L CB -1.226 40.843 42.059 0.017 0.000 0.927 65 L HN 0.495 nan 8.230 nan 0.000 0.447 66 A N -0.238 122.573 122.820 -0.016 0.000 1.858 66 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 66 A C 2.218 179.777 177.584 -0.040 0.000 1.190 66 A CA 1.945 53.964 52.037 -0.031 0.000 0.617 66 A CB -0.515 18.472 19.000 -0.023 0.000 0.827 66 A HN 0.481 nan 8.150 nan 0.000 0.443 67 K N -0.179 120.204 120.400 -0.028 0.000 2.242 67 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 67 K C 1.424 178.003 176.600 -0.036 0.000 1.045 67 K CA 1.697 57.968 56.287 -0.027 0.000 0.930 67 K CB -0.666 31.823 32.500 -0.017 0.000 0.726 67 K HN 0.613 nan 8.250 nan 0.000 0.462 68 V N -1.252 118.636 119.914 -0.042 0.000 3.633 68 V HA 0.194 4.314 4.120 -0.000 0.000 0.283 68 V C 0.568 176.609 176.094 -0.088 0.000 1.305 68 V CA -0.042 62.228 62.300 -0.050 0.000 1.153 68 V CB -0.746 31.053 31.823 -0.039 0.000 0.950 68 V HN 0.041 nan 8.190 nan 0.000 0.432 69 L N 0.500 121.655 121.223 -0.114 0.000 2.375 69 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 69 L C -2.248 174.512 176.870 -0.184 0.000 1.058 69 L CA -2.182 52.535 54.840 -0.205 0.000 0.803 69 L CB 1.128 43.068 42.059 -0.198 0.000 1.212 69 L HN -0.020 nan 8.230 nan 0.000 0.451 70 P HA 0.003 nan 4.420 nan 0.000 0.265 70 P C -2.112 175.155 177.300 -0.056 0.000 1.187 70 P CA -0.695 62.320 63.100 -0.142 0.000 0.766 70 P CB 0.139 31.724 31.700 -0.192 0.000 0.820 71 P HA -0.190 nan 4.420 nan 0.000 0.214 71 P C -0.964 176.338 177.300 0.004 0.000 1.169 71 P CA 2.752 65.856 63.100 0.007 0.000 0.908 71 P CB -1.611 30.107 31.700 0.029 0.000 0.791 72 P HA -0.083 nan 4.420 nan 0.000 0.218 72 P C 1.530 178.827 177.300 -0.005 0.000 1.149 72 P CA 1.315 64.424 63.100 0.016 0.000 0.817 72 P CB -0.413 31.310 31.700 0.037 0.000 0.785 73 V N 1.155 121.054 119.914 -0.026 0.000 2.358 73 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 73 V C 2.836 178.896 176.094 -0.057 0.000 1.047 73 V CA 1.812 64.075 62.300 -0.061 0.000 1.035 73 V CB -1.173 30.567 31.823 -0.137 0.000 0.658 73 V HN 0.061 nan 8.190 nan 0.000 0.452 74 R N -0.277 120.189 120.500 -0.056 0.000 2.105 74 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 74 R C 2.529 178.814 176.300 -0.026 0.000 1.135 74 R CA 1.503 57.577 56.100 -0.043 0.000 0.967 74 R CB -0.400 29.878 30.300 -0.038 0.000 0.861 74 R HN 0.413 nan 8.270 nan 0.000 0.442 75 R N 0.671 121.160 120.500 -0.019 0.000 2.075 75 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 75 R C 2.050 178.344 176.300 -0.011 0.000 1.126 75 R CA 1.162 57.255 56.100 -0.011 0.000 0.963 75 R CB 0.011 30.308 30.300 -0.005 0.000 0.858 75 R HN 0.106 nan 8.270 nan 0.000 0.435 76 I N 1.273 121.835 120.570 -0.014 0.000 2.202 76 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 76 I C 2.364 178.472 176.117 -0.014 0.000 1.091 76 I CA 1.055 62.347 61.300 -0.013 0.000 1.368 76 I CB -1.133 36.858 38.000 -0.016 0.000 1.058 76 I HN 0.149 nan 8.210 nan 0.000 0.410 77 I N 1.323 121.881 120.570 -0.021 0.000 2.315 77 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 77 I C 2.624 178.735 176.117 -0.010 0.000 1.125 77 I CA 1.689 62.979 61.300 -0.017 0.000 1.392 77 I CB -1.886 36.099 38.000 -0.025 0.000 1.065 77 I HN 0.233 nan 8.210 nan 0.000 0.424 78 G N 0.318 109.112 108.800 -0.010 0.000 2.394 78 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 78 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 78 G C 1.381 176.279 174.900 -0.003 0.000 1.165 78 G CA 0.428 45.525 45.100 -0.006 0.000 0.784 78 G HN 0.303 nan 8.290 nan 0.000 0.535 79 D N 0.761 121.159 120.400 -0.004 0.000 2.087 79 D HA -0.091 4.549 4.640 -0.000 0.000 0.192 79 D C 2.719 179.018 176.300 -0.001 0.000 0.993 79 D CA 0.701 54.700 54.000 -0.002 0.000 0.828 79 D CB -0.264 40.534 40.800 -0.003 0.000 0.968 79 D HN 0.227 nan 8.370 nan 0.000 0.448 80 L N 1.104 122.326 121.223 -0.002 0.000 2.089 80 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 80 L C 2.687 179.560 176.870 0.004 0.000 1.079 80 L CA 1.643 56.484 54.840 0.001 0.000 0.758 80 L CB -0.528 41.531 42.059 -0.001 0.000 0.891 80 L HN 0.115 nan 8.230 nan 0.000 0.433 81 S N -1.199 114.503 115.700 0.004 0.000 2.387 81 S HA -0.014 4.456 4.470 -0.000 0.000 0.221 81 S C 1.618 176.221 174.600 0.005 0.000 1.041 81 S CA 0.486 58.690 58.200 0.007 0.000 0.959 81 S CB -0.201 63.004 63.200 0.007 0.000 0.843 81 S HN 0.400 nan 8.310 nan 0.000 0.488 82 N N 1.061 119.762 118.700 0.003 0.000 2.373 82 N HA 0.249 4.989 4.740 -0.000 0.000 0.181 82 N C 1.485 176.996 175.510 0.002 0.000 1.082 82 N CA 0.271 53.322 53.050 0.002 0.000 0.885 82 N CB 0.256 38.743 38.487 0.001 0.000 0.977 82 N HN 0.499 nan 8.380 nan 0.000 0.462 83 R N 0.536 121.037 120.500 0.002 0.000 2.207 83 R HA 0.163 4.503 4.340 -0.000 0.000 0.180 83 R C 0.916 177.217 176.300 0.002 0.000 1.445 83 R CA 0.008 56.109 56.100 0.002 0.000 1.217 83 R CB -0.108 30.192 30.300 0.001 0.000 1.135 83 R HN -0.120 nan 8.270 nan 0.000 0.481 84 E N 2.038 122.239 120.200 0.002 0.000 2.510 84 E HA -0.055 4.295 4.350 -0.000 0.000 0.202 84 E C -0.332 176.271 176.600 0.004 0.000 1.072 84 E CA 0.466 56.867 56.400 0.003 0.000 0.883 84 E CB -0.095 29.606 29.700 0.002 0.000 0.818 84 E HN 0.070 nan 8.360 nan 0.000 0.548 85 K N -0.627 119.776 120.400 0.005 0.000 3.139 85 K HA -0.194 4.126 4.320 -0.000 0.000 0.261 85 K C 0.656 177.261 176.600 0.009 0.000 0.895 85 K CA 1.064 57.355 56.287 0.007 0.000 0.664 85 K CB -2.316 30.188 32.500 0.006 0.000 1.388 85 K HN 0.297 nan 8.250 nan 0.000 0.472 86 V N -4.340 115.580 119.914 0.011 0.000 3.497 86 V HA 0.184 4.304 4.120 -0.000 0.000 0.272 86 V C 0.652 176.760 176.094 0.023 0.000 1.474 86 V CA -0.319 61.990 62.300 0.015 0.000 1.025 86 V CB 0.219 32.048 31.823 0.011 0.000 0.820 86 V HN 0.151 nan 8.190 nan 0.000 0.437 87 L N 1.949 123.186 121.223 0.023 0.000 2.407 87 L HA 0.450 4.790 4.340 -0.000 0.000 0.282 87 L C 1.040 177.937 176.870 0.045 0.000 1.110 87 L CA 0.474 55.335 54.840 0.035 0.000 0.863 87 L CB 0.275 42.349 42.059 0.025 0.000 1.207 87 L HN 0.157 nan 8.230 nan 0.000 0.454 88 I N 3.765 124.375 120.570 0.067 0.000 2.202 88 I HA 0.085 4.255 4.170 -0.000 0.000 0.242 88 I C 1.324 177.474 176.117 0.055 0.000 1.091 88 I CA 1.111 62.446 61.300 0.059 0.000 1.368 88 I CB -0.403 37.641 38.000 0.072 0.000 1.058 88 I HN 0.791 nan 8.210 nan 0.000 0.410 89 G N -0.315 108.544 108.800 0.098 0.000 2.341 89 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 89 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 89 G C -1.728 173.281 174.900 0.181 0.000 1.274 89 G CA -0.354 44.798 45.100 0.087 0.000 0.853 89 G HN 0.108 nan 8.290 nan 0.000 0.493 90 L N -3.131 118.190 121.223 0.165 0.000 2.669 90 L HA 1.055 5.395 4.340 -0.000 0.000 0.255 90 L C -1.267 175.725 176.870 0.202 0.000 1.123 90 L CA -0.893 54.086 54.840 0.233 0.000 0.941 90 L CB 1.894 44.019 42.059 0.110 0.000 1.552 90 L HN 0.766 nan 8.230 nan 0.000 0.394 91 D N -1.031 119.491 120.400 0.202 0.000 2.653 91 D HA 0.638 5.278 4.640 -0.000 0.000 0.258 91 D C -2.147 174.234 176.300 0.136 0.000 1.252 91 D CA -0.210 53.887 54.000 0.161 0.000 0.777 91 D CB 2.242 43.163 40.800 0.201 0.000 1.339 91 D HN 0.818 nan 8.370 nan 0.000 0.422 92 L N 2.309 123.612 121.223 0.133 0.000 2.415 92 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 92 L C -1.670 175.325 176.870 0.208 0.000 0.984 92 L CA -0.177 54.764 54.840 0.168 0.000 0.853 92 L CB 0.988 43.143 42.059 0.160 0.000 1.215 92 L HN 0.456 nan 8.230 nan 0.000 0.419 93 L N 3.578 124.919 121.223 0.198 0.000 2.370 93 L HA 0.414 4.754 4.340 -0.000 0.000 0.266 93 L C -1.195 175.752 176.870 0.128 0.000 1.002 93 L CA -0.895 54.048 54.840 0.172 0.000 0.818 93 L CB 2.232 44.356 42.059 0.108 0.000 1.325 93 L HN 0.493 nan 8.230 nan 0.000 0.418 94 Y N 2.789 123.019 120.300 -0.116 0.000 2.714 94 Y HA 0.272 4.822 4.550 -0.000 0.000 0.333 94 Y C 0.070 175.853 175.900 -0.195 0.000 1.220 94 Y CA -0.109 57.763 58.100 -0.379 0.000 1.513 94 Y CB 0.089 38.141 38.460 -0.681 0.000 1.435 94 Y HN 0.532 nan 8.280 nan 0.000 0.489 95 E N 1.912 121.938 120.200 -0.290 0.000 2.469 95 E HA 0.140 4.490 4.350 -0.000 0.000 0.246 95 E C 0.444 176.874 176.600 -0.283 0.000 0.969 95 E CA -0.892 55.377 56.400 -0.219 0.000 0.881 95 E CB 0.857 30.503 29.700 -0.090 0.000 1.320 95 E HN 0.412 nan 8.360 nan 0.000 0.421 96 E N 0.437 120.536 120.200 -0.168 0.000 2.007 96 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 96 E C 0.733 177.257 176.600 -0.126 0.000 0.999 96 E CA 0.637 56.951 56.400 -0.143 0.000 0.811 96 E CB -0.225 29.425 29.700 -0.084 0.000 0.762 96 E HN 0.456 nan 8.360 nan 0.000 0.450 97 I N 0.134 120.649 120.570 -0.091 0.000 6.399 97 I HA -0.275 3.895 4.170 -0.000 0.000 0.126 97 I C 0.603 176.685 176.117 -0.059 0.000 1.513 97 I CA 0.797 62.055 61.300 -0.069 0.000 2.479 97 I CB -0.605 37.353 38.000 -0.071 0.000 2.875 97 I HN 0.173 nan 8.210 nan 0.000 0.285 98 G N 4.618 113.390 108.800 -0.047 0.000 3.223 98 G HA2 0.271 4.231 3.960 -0.000 0.000 0.198 98 G HA3 0.271 4.231 3.960 -0.000 0.000 0.198 98 G C -0.344 174.540 174.900 -0.027 0.000 1.980 98 G CA 0.193 45.271 45.100 -0.037 0.000 0.828 98 G HN 0.691 nan 8.290 nan 0.000 0.680 99 D N 1.171 121.558 120.400 -0.022 0.000 2.488 99 D HA 0.114 4.754 4.640 -0.000 0.000 0.238 99 D C 0.694 176.983 176.300 -0.017 0.000 1.138 99 D CA -0.151 53.839 54.000 -0.017 0.000 0.873 99 D CB 0.465 41.256 40.800 -0.015 0.000 1.183 99 D HN 0.499 nan 8.370 nan 0.000 0.458 100 Q N 0.539 120.330 119.800 -0.014 0.000 2.540 100 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 100 Q C -0.829 175.162 176.000 -0.014 0.000 1.084 100 Q CA -0.268 55.526 55.803 -0.014 0.000 0.956 100 Q CB 0.543 29.275 28.738 -0.011 0.000 1.303 100 Q HN 0.641 nan 8.270 nan 0.000 0.509 101 A N 1.383 124.194 122.820 -0.015 0.000 3.822 101 A HA 0.525 4.844 4.320 -0.000 0.000 0.181 101 A C -0.776 176.802 177.584 -0.012 0.000 0.902 101 A CA 0.213 52.242 52.037 -0.014 0.000 0.825 101 A CB 0.578 19.568 19.000 -0.016 0.000 1.447 101 A HN 0.994 nan 8.150 nan 0.000 0.732 102 E N -0.078 120.115 120.200 -0.011 0.000 3.243 102 E HA -0.128 4.222 4.350 -0.000 0.000 0.178 102 E C -0.717 175.880 176.600 -0.006 0.000 1.421 102 E CA 0.888 57.283 56.400 -0.009 0.000 0.787 102 E CB -1.974 27.720 29.700 -0.010 0.000 1.099 102 E HN 0.750 nan 8.360 nan 0.000 0.396 103 D N 3.133 123.531 120.400 -0.005 0.000 3.434 103 D HA -0.134 4.506 4.640 -0.000 0.000 0.215 103 D C -0.431 175.867 176.300 -0.003 0.000 1.157 103 D CA 1.450 55.448 54.000 -0.004 0.000 0.785 103 D CB 0.274 41.072 40.800 -0.002 0.000 1.164 103 D HN 0.447 nan 8.370 nan 0.000 0.580 104 D N 3.457 123.855 120.400 -0.003 0.000 2.277 104 D HA -0.002 4.638 4.640 -0.000 0.000 0.249 104 D C 0.646 176.944 176.300 -0.002 0.000 1.134 104 D CA -0.536 53.462 54.000 -0.003 0.000 0.863 104 D CB 1.128 41.926 40.800 -0.003 0.000 1.143 104 D HN 0.460 nan 8.370 nan 0.000 0.458 105 L N 2.521 123.743 121.223 -0.002 0.000 2.653 105 L HA 0.234 4.574 4.340 -0.000 0.000 0.231 105 L C 1.407 178.277 176.870 -0.001 0.000 1.153 105 L CA 0.589 55.428 54.840 -0.001 0.000 0.933 105 L CB -0.299 41.760 42.059 -0.001 0.000 1.175 105 L HN 0.889 nan 8.230 nan 0.000 0.473 106 G N 0.261 109.060 108.800 -0.002 0.000 2.213 106 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.236 106 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.236 106 G C 0.483 175.382 174.900 -0.002 0.000 0.991 106 G CA -0.053 45.046 45.100 -0.002 0.000 0.629 106 G HN 0.415 nan 8.290 nan 0.000 0.517 107 L N -1.510 119.712 121.223 -0.002 0.000 4.035 107 L HA 0.057 4.396 4.340 -0.000 0.000 0.490 107 L C 0.250 177.119 176.870 -0.001 0.000 1.163 107 L CA 2.494 57.333 54.840 -0.002 0.000 0.680 107 L CB -2.323 39.734 42.059 -0.002 0.000 1.409 107 L HN 1.906 nan 8.230 nan 0.000 0.786 108 E N 0.000 120.199 120.200 -0.001 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 108 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440