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 2qhl_1_D DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVKDKDKL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG TREDDGGEYF cGEVEGNTIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.130 176.117 0.022 0.000 1.063 3 I CA 0.000 61.308 61.300 0.013 0.000 1.566 3 I CB 0.000 38.002 38.000 0.004 0.000 1.214 4 K N 2.161 122.579 120.400 0.031 0.000 5.423 4 K HA -0.180 4.140 4.320 0.001 0.000 0.410 4 K C 0.085 176.720 176.600 0.058 0.000 0.929 4 K CA 1.011 57.329 56.287 0.051 0.000 1.129 4 K CB -0.375 32.165 32.500 0.066 0.000 1.934 4 K HN 0.774 nan 8.250 nan 0.000 0.348 5 E N 2.541 122.772 120.200 0.052 0.000 2.442 5 E HA -0.062 4.288 4.350 0.001 0.000 0.262 5 E C 0.467 177.128 176.600 0.101 0.000 1.004 5 E CA -0.061 56.376 56.400 0.061 0.000 0.928 5 E CB 0.458 30.180 29.700 0.038 0.000 0.937 5 E HN 0.364 nan 8.360 nan 0.000 0.446 6 L N 2.819 124.119 121.223 0.130 0.000 2.456 6 L HA 0.006 4.346 4.340 0.001 0.000 0.272 6 L C 0.943 177.924 176.870 0.185 0.000 1.189 6 L CA -0.065 54.891 54.840 0.194 0.000 0.846 6 L CB 0.033 42.222 42.059 0.217 0.000 1.111 6 L HN 0.414 nan 8.230 nan 0.000 0.475 7 H N 3.093 122.236 119.070 0.121 0.000 2.878 7 H HA 0.186 4.742 4.556 0.001 0.000 0.290 7 H C -0.963 174.410 175.328 0.074 0.000 1.065 7 H CA -0.409 55.692 56.048 0.087 0.000 1.477 7 H CB 0.889 30.703 29.762 0.086 0.000 1.484 7 H HN 0.199 nan 8.280 nan 0.000 0.504 8 V N 7.551 127.653 119.914 0.313 0.000 2.406 8 V HA 0.194 4.314 4.120 0.001 0.000 0.272 8 V C 0.251 176.495 176.094 0.250 0.000 1.043 8 V CA -0.422 62.010 62.300 0.220 0.000 0.915 8 V CB 0.761 32.649 31.823 0.108 0.000 0.988 8 V HN 0.641 nan 8.190 nan 0.000 0.466 9 K N 3.144 123.611 120.400 0.111 0.000 2.394 9 K HA 0.478 4.799 4.320 0.001 0.000 0.260 9 K C -0.480 176.068 176.600 -0.087 0.000 0.967 9 K CA -0.472 55.813 56.287 -0.003 0.000 0.855 9 K CB 1.784 34.206 32.500 -0.131 0.000 1.101 9 K HN 0.589 nan 8.250 nan 0.000 0.433 10 T N 2.764 117.269 114.554 -0.083 0.000 2.728 10 T HA 0.290 4.640 4.350 0.001 0.000 0.296 10 T C 0.088 174.661 174.700 -0.213 0.000 0.940 10 T CA -0.661 61.355 62.100 -0.140 0.000 1.013 10 T CB 0.467 69.294 68.868 -0.068 0.000 0.912 10 T HN 0.402 nan 8.240 nan 0.000 0.484 11 V N 1.223 120.894 119.914 -0.405 0.000 3.046 11 V HA 0.746 4.867 4.120 0.001 0.000 0.316 11 V C -0.702 175.149 176.094 -0.406 0.000 1.104 11 V CA -1.317 60.725 62.300 -0.430 0.000 1.006 11 V CB 2.044 33.542 31.823 -0.543 0.000 1.058 11 V HN 0.640 nan 8.190 nan 0.000 0.440 12 K N 0.729 121.032 120.400 -0.161 0.000 2.208 12 K HA 0.530 4.850 4.320 0.001 0.000 0.247 12 K C -0.518 176.199 176.600 0.194 0.000 0.953 12 K CA -0.931 55.389 56.287 0.055 0.000 0.837 12 K CB 2.338 34.856 32.500 0.030 0.000 1.131 12 K HN 0.770 nan 8.250 nan 0.000 0.431 13 R N 0.522 121.207 120.500 0.308 0.000 2.480 13 R HA -0.039 4.301 4.340 0.001 0.000 0.303 13 R C 0.575 176.937 176.300 0.103 0.000 0.985 13 R CA 1.742 57.975 56.100 0.221 0.000 1.051 13 R CB -0.322 30.033 30.300 0.092 0.000 0.935 13 R HN 0.964 nan 8.270 nan 0.000 0.410 14 G N 2.743 111.590 108.800 0.079 0.000 2.195 14 G HA2 -0.280 3.681 3.960 0.001 0.000 0.224 14 G HA3 -0.280 3.681 3.960 0.001 0.000 0.224 14 G C 0.052 174.955 174.900 0.006 0.000 0.990 14 G CA 0.145 45.262 45.100 0.028 0.000 0.639 14 G HN 0.660 nan 8.290 nan 0.000 0.514 15 E N 0.688 120.891 120.200 0.005 0.000 2.390 15 E HA 0.370 4.721 4.350 0.001 0.000 0.261 15 E C -0.167 176.397 176.600 -0.061 0.000 1.076 15 E CA -0.541 55.837 56.400 -0.037 0.000 0.905 15 E CB 0.256 29.917 29.700 -0.064 0.000 0.984 15 E HN 0.272 nan 8.360 nan 0.000 0.427 16 N N 1.696 120.347 118.700 -0.081 0.000 2.430 16 N HA 0.323 5.064 4.740 0.001 0.000 0.292 16 N C -1.239 174.183 175.510 -0.147 0.000 1.051 16 N CA -0.388 52.596 53.050 -0.109 0.000 0.917 16 N CB 1.882 40.315 38.487 -0.090 0.000 1.164 16 N HN 0.126 nan 8.380 nan 0.000 0.484 17 V N 0.869 120.662 119.914 -0.202 0.000 2.823 17 V HA 0.573 4.694 4.120 0.001 0.000 0.312 17 V C -0.174 175.748 176.094 -0.285 0.000 1.072 17 V CA -0.541 61.609 62.300 -0.249 0.000 0.937 17 V CB 2.321 33.962 31.823 -0.303 0.000 1.013 17 V HN 0.629 nan 8.190 nan 0.000 0.430 18 T N 5.043 119.435 114.554 -0.271 0.000 2.879 18 T HA 0.589 4.940 4.350 0.001 0.000 0.290 18 T C -0.567 173.961 174.700 -0.286 0.000 0.993 18 T CA -0.378 61.557 62.100 -0.275 0.000 0.975 18 T CB 1.178 69.936 68.868 -0.184 0.000 0.981 18 T HN 0.478 nan 8.240 nan 0.000 0.439 19 M N 2.705 122.089 119.600 -0.360 0.000 2.268 19 M HA 0.421 4.901 4.480 0.001 0.000 0.344 19 M C 0.021 176.308 176.300 -0.022 0.000 1.106 19 M CA -0.688 54.443 55.300 -0.282 0.000 1.010 19 M CB 1.766 34.032 32.600 -0.557 0.000 1.649 19 M HN 0.467 nan 8.290 nan 0.000 0.443 20 E N 1.287 121.603 120.200 0.193 0.000 2.231 20 E HA 0.486 4.837 4.350 0.001 0.000 0.277 20 E C -1.361 175.517 176.600 0.462 0.000 0.999 20 E CA -0.565 56.004 56.400 0.281 0.000 0.827 20 E CB 2.347 32.148 29.700 0.168 0.000 1.101 20 E HN 0.633 nan 8.360 nan 0.000 0.393 21 c N 2.044 120.885 118.600 0.400 0.000 2.701 21 c HA 0.349 4.920 4.570 0.001 0.000 0.336 21 c C -0.610 173.612 174.090 0.220 0.000 1.123 21 c CA -0.426 56.065 56.329 0.270 0.000 1.326 21 c CB 1.156 43.804 42.510 0.229 0.000 1.833 21 c HN 0.690 nan 8.230 nan 0.000 0.473 22 S N 4.695 120.473 115.700 0.131 0.000 2.452 22 S HA 0.235 4.705 4.470 0.001 0.000 0.284 22 S C 0.773 175.408 174.600 0.060 0.000 1.171 22 S CA -0.386 57.872 58.200 0.096 0.000 1.064 22 S CB 1.348 64.587 63.200 0.064 0.000 0.967 22 S HN 0.836 nan 8.310 nan 0.000 0.484 23 M N 3.922 123.562 119.600 0.067 0.000 2.374 23 M HA -0.061 4.419 4.480 0.001 0.000 0.264 23 M C 2.088 178.367 176.300 -0.035 0.000 1.067 23 M CA 1.121 56.424 55.300 0.004 0.000 1.103 23 M CB -0.695 31.927 32.600 0.037 0.000 1.402 23 M HN 0.712 nan 8.290 nan 0.000 0.444 24 S N -1.395 114.299 115.700 -0.009 0.000 2.481 24 S HA -0.099 4.372 4.470 0.001 0.000 0.231 24 S C 1.970 176.551 174.600 -0.032 0.000 0.996 24 S CA 0.920 59.109 58.200 -0.019 0.000 0.942 24 S CB -0.420 62.780 63.200 -0.000 0.000 0.768 24 S HN 0.584 nan 8.310 nan 0.000 0.520 25 K N 0.605 120.983 120.400 -0.036 0.000 2.379 25 K HA 0.262 4.583 4.320 0.001 0.000 0.194 25 K C -0.446 176.110 176.600 -0.074 0.000 1.031 25 K CA -0.008 56.253 56.287 -0.044 0.000 1.037 25 K CB 0.372 32.854 32.500 -0.031 0.000 0.824 25 K HN 0.248 nan 8.250 nan 0.000 0.516 26 V N 2.181 122.036 119.914 -0.099 0.000 2.488 26 V HA 0.050 4.170 4.120 0.001 0.000 0.277 26 V C 1.151 177.160 176.094 -0.142 0.000 1.046 26 V CA 0.018 62.231 62.300 -0.145 0.000 0.986 26 V CB 1.414 33.111 31.823 -0.210 0.000 0.989 26 V HN 0.198 nan 8.190 nan 0.000 0.475 27 K N 2.683 123.001 120.400 -0.137 0.000 2.067 27 K HA -0.002 4.318 4.320 0.001 0.000 0.203 27 K C 0.353 176.867 176.600 -0.143 0.000 1.048 27 K CA 0.889 57.103 56.287 -0.121 0.000 0.954 27 K CB 0.300 32.739 32.500 -0.102 0.000 0.737 27 K HN 0.750 nan 8.250 nan 0.000 0.444 28 D N 0.396 120.696 120.400 -0.168 0.000 2.469 28 D HA 0.149 4.790 4.640 0.001 0.000 0.251 28 D C -0.126 176.020 176.300 -0.256 0.000 1.173 28 D CA -0.196 53.696 54.000 -0.180 0.000 0.882 28 D CB 1.502 42.222 40.800 -0.133 0.000 1.129 28 D HN -0.019 nan 8.370 nan 0.000 0.549 29 K N 1.629 121.806 120.400 -0.373 0.000 2.209 29 K HA -0.093 4.227 4.320 0.001 0.000 0.204 29 K C 0.707 177.046 176.600 -0.435 0.000 1.048 29 K CA 0.769 56.660 56.287 -0.659 0.000 0.940 29 K CB 0.345 32.077 32.500 -1.281 0.000 0.729 29 K HN 0.362 nan 8.250 nan 0.000 0.451 30 D N 1.071 121.363 120.400 -0.181 0.000 2.263 30 D HA -0.117 4.524 4.640 0.001 0.000 0.208 30 D C 0.945 177.219 176.300 -0.043 0.000 0.971 30 D CA 1.209 55.211 54.000 0.002 0.000 0.867 30 D CB 0.097 40.894 40.800 -0.006 0.000 0.929 30 D HN 0.185 nan 8.370 nan 0.000 0.492 31 K N -0.258 120.071 120.400 -0.118 0.000 2.410 31 K HA 0.133 4.454 4.320 0.001 0.000 0.200 31 K C 0.049 176.568 176.600 -0.135 0.000 1.023 31 K CA -0.377 55.841 56.287 -0.115 0.000 1.149 31 K CB 0.711 33.140 32.500 -0.117 0.000 0.859 31 K HN -0.010 nan 8.250 nan 0.000 0.514 32 L N 0.967 122.078 121.223 -0.186 0.000 2.289 32 L HA 0.528 4.868 4.340 0.001 0.000 0.285 32 L C -0.898 175.894 176.870 -0.131 0.000 1.049 32 L CA -0.208 54.482 54.840 -0.249 0.000 0.804 32 L CB 1.280 43.011 42.059 -0.546 0.000 1.195 32 L HN 0.075 nan 8.230 nan 0.000 0.428 33 A N 3.632 126.482 122.820 0.051 0.000 2.612 33 A HA 0.626 4.946 4.320 0.001 0.000 0.293 33 A C -2.116 175.608 177.584 0.234 0.000 1.075 33 A CA -0.639 51.509 52.037 0.187 0.000 0.680 33 A CB 0.469 19.430 19.000 -0.065 0.000 1.279 33 A HN 0.671 nan 8.150 nan 0.000 0.411 34 W N -0.012 121.317 121.300 0.049 0.000 2.438 34 W HA 0.667 5.328 4.660 0.001 0.000 0.324 34 W C -0.900 175.438 176.519 -0.301 0.000 1.119 34 W CA 0.432 57.767 57.345 -0.017 0.000 1.221 34 W CB 1.261 30.549 29.460 -0.287 0.000 1.253 34 W HN 0.590 nan 8.180 nan 0.000 0.555 35 Y N 1.946 122.597 120.300 0.585 0.000 2.376 35 Y HA 0.446 4.996 4.550 0.001 0.000 0.340 35 Y C 0.115 176.318 175.900 0.505 0.000 0.965 35 Y CA -1.357 57.073 58.100 0.550 0.000 1.078 35 Y CB 1.783 40.562 38.460 0.532 0.000 1.193 35 Y HN 0.235 nan 8.280 nan 0.000 0.452 36 R N 2.783 123.572 120.500 0.481 0.000 2.445 36 R HA 0.366 4.707 4.340 0.001 0.000 0.308 36 R C -1.191 175.016 176.300 -0.157 0.000 0.961 36 R CA -0.612 55.413 56.100 -0.124 0.000 0.862 36 R CB 1.227 31.330 30.300 -0.328 0.000 1.144 36 R HN 0.789 nan 8.270 nan 0.000 0.447 37 Q N 3.265 122.840 119.800 -0.375 0.000 2.401 37 Q HA 0.248 4.588 4.340 0.001 0.000 0.260 37 Q C -1.095 174.795 176.000 -0.184 0.000 1.034 37 Q CA -0.447 55.254 55.803 -0.170 0.000 0.737 37 Q CB 1.581 30.279 28.738 -0.065 0.000 1.227 37 Q HN 0.727 nan 8.270 nan 0.000 0.488 38 S N 2.383 118.023 115.700 -0.100 0.000 2.589 38 S HA 0.129 4.599 4.470 0.001 0.000 0.265 38 S C -0.089 174.545 174.600 0.056 0.000 1.342 38 S CA -0.450 57.742 58.200 -0.014 0.000 1.005 38 S CB 0.258 63.468 63.200 0.015 0.000 0.909 38 S HN 0.590 nan 8.310 nan 0.000 0.555 39 F N 1.891 121.834 119.950 -0.010 0.000 2.602 39 F HA 0.363 4.891 4.527 0.002 0.000 0.385 39 F C 1.406 177.214 175.800 0.014 0.000 1.063 39 F CA 1.140 59.147 58.000 0.010 0.000 1.233 39 F CB -0.373 38.638 39.000 0.018 0.000 1.067 39 F HN 0.798 nan 8.300 nan 0.000 0.564 40 G N 3.567 112.001 108.800 -0.610 0.000 2.148 40 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 40 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 40 G C 0.025 174.853 174.900 -0.120 0.000 0.981 40 G CA 0.207 45.068 45.100 -0.399 0.000 0.670 40 G HN 0.591 nan 8.290 nan 0.000 0.528 41 K N -0.122 120.236 120.400 -0.071 0.000 2.238 41 K HA 0.686 5.007 4.320 0.001 0.000 0.239 41 K C 0.536 177.140 176.600 0.007 0.000 0.987 41 K CA -0.953 55.329 56.287 -0.009 0.000 0.857 41 K CB 1.874 34.385 32.500 0.019 0.000 1.154 41 K HN 0.110 nan 8.250 nan 0.000 0.439 42 V N 3.030 122.967 119.914 0.038 0.000 2.655 42 V HA 0.049 4.170 4.120 0.001 0.000 0.300 42 V C -1.974 174.188 176.094 0.113 0.000 1.044 42 V CA -1.125 61.220 62.300 0.075 0.000 1.095 42 V CB 0.040 31.914 31.823 0.086 0.000 0.952 42 V HN 0.588 nan 8.190 nan 0.000 0.485 43 P HA 0.189 nan 4.420 nan 0.000 0.267 43 P C -0.746 176.744 177.300 0.316 0.000 1.200 43 P CA 0.055 63.309 63.100 0.255 0.000 0.772 43 P CB 0.389 32.309 31.700 0.367 0.000 0.855 44 Q N 1.407 121.421 119.800 0.357 0.000 2.289 44 Q HA 0.317 4.657 4.340 0.001 0.000 0.270 44 Q C -1.299 174.925 176.000 0.373 0.000 1.038 44 Q CA -1.023 54.992 55.803 0.353 0.000 0.812 44 Q CB 1.195 30.054 28.738 0.201 0.000 1.300 44 Q HN 0.466 nan 8.270 nan 0.000 0.427 45 Y N 3.742 124.116 120.300 0.124 0.000 2.497 45 Y HA 0.264 4.814 4.550 0.001 0.000 0.334 45 Y C -0.348 175.521 175.900 -0.052 0.000 1.199 45 Y CA 0.180 58.065 58.100 -0.358 0.000 1.425 45 Y CB 0.389 38.467 38.460 -0.638 0.000 1.291 45 Y HN 0.693 nan 8.280 nan 0.000 0.562 46 F N 2.529 122.228 119.950 -0.418 0.000 2.834 46 F HA 0.526 5.054 4.527 0.001 0.000 0.332 46 F C -1.057 174.509 175.800 -0.390 0.000 1.056 46 F CA -0.251 57.355 58.000 -0.656 0.000 1.178 46 F CB 0.214 38.638 39.000 -0.960 0.000 1.037 46 F HN 0.479 nan 8.300 nan 0.000 0.580 47 V N 2.808 122.371 119.914 -0.585 0.000 2.969 47 V HA 0.629 4.750 4.120 0.001 0.000 0.304 47 V C -1.330 174.842 176.094 0.130 0.000 1.192 47 V CA -0.796 61.382 62.300 -0.203 0.000 0.962 47 V CB 2.301 33.898 31.823 -0.377 0.000 1.045 47 V HN 0.499 nan 8.190 nan 0.000 0.428 48 R N 4.287 124.952 120.500 0.275 0.000 2.867 48 R HA 0.555 4.895 4.340 0.001 0.000 0.268 48 R C -1.247 175.322 176.300 0.450 0.000 1.014 48 R CA -0.763 55.542 56.100 0.342 0.000 0.946 48 R CB 1.586 31.985 30.300 0.165 0.000 1.208 48 R HN 0.698 nan 8.270 nan 0.000 0.477 49 Y N 1.192 121.618 120.300 0.211 0.000 2.597 49 Y HA 0.177 4.727 4.550 0.001 0.000 0.336 49 Y C -1.235 174.795 175.900 0.217 0.000 1.216 49 Y CA 0.498 58.691 58.100 0.155 0.000 1.463 49 Y CB 0.513 38.803 38.460 -0.284 0.000 1.303 49 Y HN 0.603 nan 8.280 nan 0.000 0.576 50 Y N 3.707 123.568 120.300 -0.732 0.000 2.479 50 Y HA 0.284 4.835 4.550 0.001 0.000 0.338 50 Y C -0.741 174.697 175.900 -0.769 0.000 1.055 50 Y CA -1.063 56.715 58.100 -0.537 0.000 1.023 50 Y CB 1.735 40.053 38.460 -0.236 0.000 1.287 50 Y HN 0.594 nan 8.280 nan 0.000 0.447 51 S N 4.315 119.438 115.700 -0.961 0.000 2.498 51 S HA 0.540 5.011 4.470 0.001 0.000 0.314 51 S C -0.782 173.650 174.600 -0.280 0.000 1.141 51 S CA 0.570 58.471 58.200 -0.497 0.000 1.087 51 S CB -1.140 61.884 63.200 -0.293 0.000 1.178 51 S HN 0.781 nan 8.310 nan 0.000 0.533 52 S N 3.838 119.467 115.700 -0.117 0.000 2.611 52 S HA 0.390 4.860 4.470 0.001 0.000 0.268 52 S C 0.417 175.020 174.600 0.004 0.000 1.156 52 S CA -0.985 57.216 58.200 0.002 0.000 0.817 52 S CB 0.440 63.696 63.200 0.093 0.000 1.122 52 S HN 0.418 nan 8.310 nan 0.000 0.466 53 N N 1.515 120.225 118.700 0.017 0.000 2.149 53 N HA -0.059 4.682 4.740 0.001 0.000 0.188 53 N C 1.668 177.205 175.510 0.045 0.000 1.019 53 N CA 1.925 54.994 53.050 0.031 0.000 0.857 53 N CB -0.708 37.795 38.487 0.027 0.000 0.997 53 N HN 0.574 nan 8.380 nan 0.000 0.426 54 S N -1.134 114.566 115.700 -0.000 0.000 2.355 54 S HA 0.086 4.557 4.470 0.001 0.000 0.222 54 S C 1.604 176.288 174.600 0.140 0.000 1.031 54 S CA 1.328 59.522 58.200 -0.010 0.000 0.993 54 S CB -0.382 62.619 63.200 -0.332 0.000 0.859 54 S HN 0.615 nan 8.310 nan 0.000 0.453 55 G N 0.459 109.282 108.800 0.039 0.000 2.159 55 G HA2 -0.206 3.755 3.960 0.001 0.000 0.227 55 G HA3 -0.206 3.755 3.960 0.001 0.000 0.227 55 G C -0.111 174.882 174.900 0.156 0.000 0.986 55 G CA 0.208 45.357 45.100 0.083 0.000 0.651 55 G HN 0.788 nan 8.290 nan 0.000 0.523 56 Y N -2.285 117.995 120.300 -0.034 0.000 2.624 56 Y HA 0.804 5.355 4.550 0.001 0.000 0.334 56 Y C -0.733 175.082 175.900 -0.142 0.000 1.155 56 Y CA -1.686 56.392 58.100 -0.038 0.000 1.046 56 Y CB 0.974 39.379 38.460 -0.092 0.000 1.316 56 Y HN 0.067 nan 8.280 nan 0.000 0.457 57 K N 1.899 122.267 120.400 -0.054 0.000 2.464 57 K HA 0.530 4.851 4.320 0.001 0.000 0.253 57 K C -1.734 174.797 176.600 -0.115 0.000 0.933 57 K CA -0.789 55.393 56.287 -0.175 0.000 0.801 57 K CB 2.137 34.524 32.500 -0.188 0.000 1.271 57 K HN 0.530 nan 8.250 nan 0.000 0.430 58 F N 1.418 121.464 119.950 0.159 0.000 2.406 58 F HA 0.322 4.850 4.527 0.001 0.000 0.327 58 F C 1.103 176.946 175.800 0.071 0.000 1.153 58 F CA -0.344 57.741 58.000 0.142 0.000 1.218 58 F CB 0.615 39.778 39.000 0.270 0.000 1.215 58 F HN 0.506 nan 8.300 nan 0.000 0.570 59 A N 1.298 124.179 122.820 0.101 0.000 2.466 59 A HA 0.098 4.418 4.320 0.001 0.000 0.238 59 A C 0.308 177.935 177.584 0.071 0.000 1.074 59 A CA -0.510 51.435 52.037 -0.154 0.000 0.774 59 A CB -0.159 18.363 19.000 -0.797 0.000 1.015 59 A HN 0.804 nan 8.150 nan 0.000 0.498 60 E N 0.306 120.551 120.200 0.075 0.000 2.529 60 E HA 0.235 4.586 4.350 0.001 0.000 0.259 60 E C 1.300 177.939 176.600 0.067 0.000 0.966 60 E CA 1.134 57.583 56.400 0.082 0.000 0.937 60 E CB -0.082 29.669 29.700 0.086 0.000 0.923 60 E HN 1.498 nan 8.360 nan 0.000 0.468 61 G N 3.911 112.745 108.800 0.056 0.000 2.205 61 G HA2 -0.330 3.631 3.960 0.001 0.000 0.261 61 G HA3 -0.330 3.631 3.960 0.001 0.000 0.261 61 G C -0.072 174.837 174.900 0.014 0.000 0.980 61 G CA 0.222 45.337 45.100 0.025 0.000 0.632 61 G HN 0.561 nan 8.290 nan 0.000 0.533 62 F N 2.101 121.999 119.950 -0.086 0.000 2.411 62 F HA 0.680 5.207 4.527 0.001 0.000 0.350 62 F C 0.261 175.919 175.800 -0.235 0.000 1.114 62 F CA -0.512 57.397 58.000 -0.152 0.000 1.135 62 F CB 0.850 39.791 39.000 -0.099 0.000 1.120 62 F HN -0.067 nan 8.300 nan 0.000 0.495 63 K N 5.473 125.264 120.400 -1.014 0.000 2.637 63 K HA 0.226 4.546 4.320 0.001 0.000 0.248 63 K C -1.920 174.070 176.600 -1.016 0.000 0.971 63 K CA -0.755 55.050 56.287 -0.804 0.000 0.858 63 K CB 1.576 33.829 32.500 -0.413 0.000 1.170 63 K HN 0.554 nan 8.250 nan 0.000 0.443 64 D N 1.411 121.237 120.400 -0.958 0.000 2.452 64 D HA 0.002 4.643 4.640 0.001 0.000 0.226 64 D C 0.606 176.759 176.300 -0.245 0.000 1.366 64 D CA -0.195 53.440 54.000 -0.609 0.000 0.986 64 D CB 1.544 41.862 40.800 -0.804 0.000 1.420 64 D HN 0.461 nan 8.370 nan 0.000 0.583 65 S N 2.906 118.530 115.700 -0.126 0.000 2.547 65 S HA -0.075 4.395 4.470 0.001 0.000 0.235 65 S C 1.410 176.061 174.600 0.086 0.000 0.980 65 S CA 0.396 58.586 58.200 -0.016 0.000 0.941 65 S CB -0.001 63.184 63.200 -0.024 0.000 0.763 65 S HN 0.464 nan 8.310 nan 0.000 0.532 66 R N -0.466 120.127 120.500 0.155 0.000 2.275 66 R HA 0.303 4.644 4.340 0.001 0.000 0.199 66 R C -0.407 176.011 176.300 0.196 0.000 0.989 66 R CA 0.185 56.379 56.100 0.158 0.000 1.016 66 R CB -0.031 30.351 30.300 0.136 0.000 0.918 66 R HN 0.419 nan 8.270 nan 0.000 0.473 67 F N 0.848 120.838 119.950 0.067 0.000 2.394 67 F HA 0.198 4.726 4.527 0.001 0.000 0.340 67 F C 0.774 176.741 175.800 0.280 0.000 1.105 67 F CA -0.417 57.686 58.000 0.172 0.000 1.124 67 F CB 1.489 40.694 39.000 0.340 0.000 1.145 67 F HN -0.064 nan 8.300 nan 0.000 0.505 68 S N 3.554 119.389 115.700 0.226 0.000 2.688 68 S HA 0.765 5.236 4.470 0.001 0.000 0.275 68 S C -1.128 173.238 174.600 -0.389 0.000 1.175 68 S CA -1.118 57.116 58.200 0.056 0.000 0.818 68 S CB 2.098 65.358 63.200 0.099 0.000 1.157 68 S HN 0.521 nan 8.310 nan 0.000 0.482 69 M N 1.308 120.383 119.600 -0.875 0.000 2.457 69 M HA 0.399 4.880 4.480 0.001 0.000 0.300 69 M C -1.197 174.887 176.300 -0.360 0.000 1.141 69 M CA -0.434 54.407 55.300 -0.764 0.000 0.901 69 M CB 2.628 34.555 32.600 -1.121 0.000 1.687 69 M HN 0.736 nan 8.290 nan 0.000 0.449 70 T N 2.830 117.264 114.554 -0.201 0.000 2.747 70 T HA 0.467 4.817 4.350 0.001 0.000 0.301 70 T C -0.340 174.385 174.700 0.041 0.000 0.952 70 T CA -0.375 61.702 62.100 -0.039 0.000 0.983 70 T CB 0.170 69.020 68.868 -0.030 0.000 0.930 70 T HN 0.376 nan 8.240 nan 0.000 0.494 71 V N 5.620 125.615 119.914 0.135 0.000 2.444 71 V HA 0.614 4.735 4.120 0.001 0.000 0.294 71 V C -0.224 176.003 176.094 0.223 0.000 1.022 71 V CA -0.939 61.518 62.300 0.262 0.000 0.850 71 V CB 1.288 33.344 31.823 0.389 0.000 0.992 71 V HN 1.024 nan 8.190 nan 0.000 0.426 72 N N 1.839 120.667 118.700 0.212 0.000 3.522 72 N HA 0.338 5.079 4.740 0.001 0.000 0.328 72 N C 0.187 175.781 175.510 0.140 0.000 1.623 72 N CA -0.712 52.432 53.050 0.157 0.000 0.812 72 N CB 0.464 39.017 38.487 0.111 0.000 2.008 72 N HN 0.132 nan 8.380 nan 0.000 0.601 73 D N -0.909 119.548 120.400 0.095 0.000 2.218 73 D HA -0.077 4.564 4.640 0.001 0.000 0.204 73 D C 0.946 177.281 176.300 0.058 0.000 0.976 73 D CA 1.594 55.633 54.000 0.065 0.000 0.853 73 D CB 0.035 40.862 40.800 0.045 0.000 0.939 73 D HN 0.465 nan 8.370 nan 0.000 0.481 74 Q N -0.624 119.220 119.800 0.073 0.000 2.394 74 Q HA 0.127 4.467 4.340 0.001 0.000 0.218 74 Q C 0.057 176.116 176.000 0.099 0.000 0.907 74 Q CA 0.625 56.469 55.803 0.069 0.000 0.919 74 Q CB 0.678 29.453 28.738 0.060 0.000 1.051 74 Q HN -0.076 nan 8.270 nan 0.000 0.538 75 K N -0.312 120.169 120.400 0.136 0.000 2.318 75 K HA 0.363 4.683 4.320 0.001 0.000 0.249 75 K C -1.324 175.457 176.600 0.302 0.000 0.942 75 K CA -0.691 55.705 56.287 0.181 0.000 0.808 75 K CB 1.527 34.107 32.500 0.133 0.000 1.189 75 K HN -0.051 nan 8.250 nan 0.000 0.428 76 F N 2.302 122.344 119.950 0.152 0.000 2.584 76 F HA 0.270 4.798 4.527 0.001 0.000 0.328 76 F C -1.025 174.982 175.800 0.345 0.000 1.407 76 F CA -1.004 57.128 58.000 0.219 0.000 1.145 76 F CB 0.443 39.557 39.000 0.189 0.000 1.440 76 F HN 0.299 nan 8.300 nan 0.000 0.580 77 D N 2.864 123.293 120.400 0.049 0.000 2.177 77 D HA 0.289 4.930 4.640 0.001 0.000 0.247 77 D C -0.762 175.364 176.300 -0.289 0.000 1.063 77 D CA -0.155 53.840 54.000 -0.008 0.000 0.867 77 D CB 2.311 43.105 40.800 -0.011 0.000 1.168 77 D HN 0.332 nan 8.370 nan 0.000 0.445 78 L N 2.628 123.552 121.223 -0.498 0.000 2.275 78 L HA 0.368 4.709 4.340 0.001 0.000 0.288 78 L C -0.764 175.781 176.870 -0.541 0.000 1.046 78 L CA -0.222 54.185 54.840 -0.723 0.000 0.805 78 L CB 0.408 41.677 42.059 -1.317 0.000 1.193 78 L HN 0.241 nan 8.230 nan 0.000 0.426 79 N N 5.009 123.449 118.700 -0.434 0.000 2.362 79 N HA 0.670 5.411 4.740 0.001 0.000 0.298 79 N C -1.414 173.819 175.510 -0.462 0.000 1.048 79 N CA -0.510 52.319 53.050 -0.369 0.000 0.858 79 N CB 1.770 40.117 38.487 -0.234 0.000 1.218 79 N HN 0.393 nan 8.380 nan 0.000 0.488 80 I N 2.174 122.452 120.570 -0.487 0.000 2.410 80 I HA 0.333 4.504 4.170 0.001 0.000 0.286 80 I C -0.530 175.423 176.117 -0.273 0.000 1.009 80 I CA -0.380 60.606 61.300 -0.523 0.000 1.111 80 I CB 1.324 38.906 38.000 -0.695 0.000 1.262 80 I HN 0.450 nan 8.210 nan 0.000 0.443 81 I N 5.803 126.272 120.570 -0.169 0.000 2.325 81 I HA 0.407 4.578 4.170 0.001 0.000 0.291 81 I C 0.966 177.047 176.117 -0.061 0.000 1.019 81 I CA -0.224 61.021 61.300 -0.093 0.000 1.302 81 I CB 0.788 38.758 38.000 -0.049 0.000 1.401 81 I HN 0.896 nan 8.210 nan 0.000 0.485 82 G N 3.721 112.492 108.800 -0.050 0.000 2.401 82 G HA2 -0.224 3.736 3.960 0.001 0.000 0.283 82 G HA3 -0.224 3.736 3.960 0.001 0.000 0.283 82 G C 0.201 175.100 174.900 -0.002 0.000 1.117 82 G CA 0.201 45.290 45.100 -0.019 0.000 1.051 82 G HN 0.677 nan 8.290 nan 0.000 0.510 83 T N -0.494 114.060 114.554 0.001 0.000 2.903 83 T HA 0.578 4.929 4.350 0.001 0.000 0.314 83 T C 0.960 175.752 174.700 0.154 0.000 1.078 83 T CA 0.652 62.796 62.100 0.073 0.000 1.114 83 T CB 0.294 69.212 68.868 0.083 0.000 0.987 83 T HN 0.714 nan 8.240 nan 0.000 0.548 84 R N 2.106 122.680 120.500 0.124 0.000 2.795 84 R HA 0.332 4.672 4.340 0.001 0.000 0.268 84 R C 0.778 176.765 176.300 -0.521 0.000 1.041 84 R CA -0.941 55.093 56.100 -0.110 0.000 0.927 84 R CB 0.575 30.812 30.300 -0.105 0.000 1.235 84 R HN 0.437 nan 8.270 nan 0.000 0.463 85 E N 1.191 120.862 120.200 -0.881 0.000 2.265 85 E HA -0.192 4.158 4.350 0.001 0.000 0.196 85 E C 1.005 177.337 176.600 -0.447 0.000 0.996 85 E CA 1.636 57.372 56.400 -1.105 0.000 0.832 85 E CB -0.099 29.180 29.700 -0.701 0.000 0.756 85 E HN 0.557 nan 8.360 nan 0.000 0.491 86 D N 0.546 120.801 120.400 -0.241 0.000 2.263 86 D HA -0.191 4.450 4.640 0.001 0.000 0.208 86 D C 0.569 176.879 176.300 0.016 0.000 0.971 86 D CA 0.847 54.795 54.000 -0.087 0.000 0.867 86 D CB -0.151 40.614 40.800 -0.058 0.000 0.929 86 D HN 0.160 nan 8.370 nan 0.000 0.492 87 D N 0.948 121.393 120.400 0.075 0.000 2.349 87 D HA 0.072 4.713 4.640 0.001 0.000 0.215 87 D C 1.246 177.766 176.300 0.366 0.000 1.016 87 D CA 0.241 54.397 54.000 0.261 0.000 0.870 87 D CB -0.260 40.704 40.800 0.273 0.000 0.917 87 D HN 0.228 nan 8.370 nan 0.000 0.524 88 G N 0.022 109.013 108.800 0.317 0.000 2.265 88 G HA2 0.382 4.343 3.960 0.001 0.000 0.240 88 G HA3 0.382 4.343 3.960 0.001 0.000 0.240 88 G C 0.625 175.667 174.900 0.237 0.000 1.270 88 G CA 0.565 45.885 45.100 0.367 0.000 0.901 88 G HN 0.365 nan 8.290 nan 0.000 0.507 89 G N 1.433 110.371 108.800 0.230 0.000 2.332 89 G HA2 0.323 4.284 3.960 0.001 0.000 0.265 89 G HA3 0.323 4.284 3.960 0.001 0.000 0.265 89 G C -1.134 173.782 174.900 0.027 0.000 1.329 89 G CA -0.767 44.380 45.100 0.078 0.000 0.949 89 G HN 0.713 nan 8.290 nan 0.000 0.476 90 E N -0.637 119.427 120.200 -0.228 0.000 2.238 90 E HA 0.604 4.954 4.350 0.001 0.000 0.267 90 E C -1.736 174.396 176.600 -0.781 0.000 0.887 90 E CA -0.574 55.655 56.400 -0.285 0.000 0.769 90 E CB 2.507 32.114 29.700 -0.155 0.000 1.187 90 E HN 0.425 nan 8.360 nan 0.000 0.416 91 Y N 1.332 121.367 120.300 -0.441 0.000 2.391 91 Y HA 0.458 5.008 4.550 0.001 0.000 0.341 91 Y C -0.852 175.035 175.900 -0.023 0.000 0.965 91 Y CA -0.977 57.017 58.100 -0.176 0.000 1.067 91 Y CB 1.182 39.728 38.460 0.144 0.000 1.199 91 Y HN 0.382 nan 8.280 nan 0.000 0.450 92 F N 1.548 121.859 119.950 0.601 0.000 2.540 92 F HA 0.510 5.038 4.527 0.001 0.000 0.317 92 F C -0.389 175.517 175.800 0.178 0.000 1.104 92 F CA -1.582 56.549 58.000 0.219 0.000 0.913 92 F CB 1.103 39.867 39.000 -0.394 0.000 1.170 92 F HN 0.389 nan 8.300 nan 0.000 0.450 93 c N 2.589 121.131 118.600 -0.097 0.000 2.273 93 c HA 0.903 5.474 4.570 0.001 0.000 0.328 93 c C 0.273 174.431 174.090 0.113 0.000 1.275 93 c CA -0.054 55.999 56.329 -0.460 0.000 1.704 93 c CB -0.744 41.150 42.510 -1.027 0.000 2.326 93 c HN 1.012 nan 8.230 nan 0.000 0.517 94 G N 4.173 113.096 108.800 0.205 0.000 2.620 94 G HA2 0.565 4.526 3.960 0.001 0.000 0.301 94 G HA3 0.565 4.526 3.960 0.001 0.000 0.301 94 G C -1.767 173.068 174.900 -0.108 0.000 1.347 94 G CA -0.215 44.862 45.100 -0.039 0.000 0.971 94 G HN 0.823 nan 8.290 nan 0.000 0.488 95 E N 1.735 121.802 120.200 -0.221 0.000 2.145 95 E HA 0.446 4.796 4.350 0.001 0.000 0.270 95 E C -0.458 176.011 176.600 -0.219 0.000 0.906 95 E CA -0.606 55.679 56.400 -0.191 0.000 0.761 95 E CB 1.873 31.464 29.700 -0.182 0.000 1.116 95 E HN 0.217 nan 8.360 nan 0.000 0.408 96 V N 4.755 124.566 119.914 -0.172 0.000 2.585 96 V HA -0.005 4.116 4.120 0.001 0.000 0.296 96 V C -0.020 175.989 176.094 -0.142 0.000 1.035 96 V CA 0.690 62.893 62.300 -0.161 0.000 1.084 96 V CB 0.828 32.585 31.823 -0.111 0.000 0.953 96 V HN 0.736 nan 8.190 nan 0.000 0.483 97 E N 4.322 124.438 120.200 -0.140 0.000 2.795 97 E HA 0.490 4.841 4.350 0.001 0.000 0.226 97 E C 0.806 177.350 176.600 -0.093 0.000 1.088 97 E CA 0.242 56.574 56.400 -0.113 0.000 0.812 97 E CB 1.192 30.821 29.700 -0.118 0.000 1.328 97 E HN 0.926 nan 8.360 nan 0.000 0.410 98 G N 3.722 112.475 108.800 -0.078 0.000 2.687 98 G HA2 -0.399 3.562 3.960 0.001 0.000 0.303 98 G HA3 -0.399 3.562 3.960 0.001 0.000 0.303 98 G C 0.748 175.611 174.900 -0.060 0.000 1.209 98 G CA 0.365 45.428 45.100 -0.062 0.000 0.968 98 G HN 0.493 nan 8.290 nan 0.000 0.549 99 N N 2.255 120.920 118.700 -0.058 0.000 2.353 99 N HA 0.190 4.931 4.740 0.001 0.000 0.185 99 N C 0.945 176.417 175.510 -0.065 0.000 1.098 99 N CA 1.633 54.652 53.050 -0.051 0.000 0.872 99 N CB 0.466 38.929 38.487 -0.041 0.000 0.970 99 N HN 1.062 nan 8.380 nan 0.000 0.467 100 T N -2.592 111.908 114.554 -0.090 0.000 2.865 100 T HA 0.623 4.973 4.350 0.001 0.000 0.294 100 T C -0.414 174.178 174.700 -0.181 0.000 1.119 100 T CA -0.791 61.237 62.100 -0.121 0.000 1.007 100 T CB 2.061 70.861 68.868 -0.113 0.000 1.225 100 T HN -0.070 nan 8.240 nan 0.000 0.515 101 I N 0.362 120.769 120.570 -0.272 0.000 2.562 101 I HA 0.621 4.792 4.170 0.001 0.000 0.301 101 I C -0.612 175.188 176.117 -0.527 0.000 1.003 101 I CA -1.091 59.941 61.300 -0.447 0.000 1.127 101 I CB 1.636 39.234 38.000 -0.670 0.000 1.304 101 I HN 0.789 nan 8.210 nan 0.000 0.446 102 K N 6.692 126.793 120.400 -0.499 0.000 2.307 102 K HA 0.394 4.714 4.320 0.001 0.000 0.263 102 K C -1.787 174.540 176.600 -0.454 0.000 0.973 102 K CA -0.509 55.547 56.287 -0.386 0.000 0.846 102 K CB 0.847 33.221 32.500 -0.210 0.000 1.100 102 K HN 0.374 nan 8.250 nan 0.000 0.438 103 F N 2.772 122.641 119.950 -0.134 0.000 2.411 103 F HA 0.134 4.662 4.527 0.002 0.000 0.355 103 F C 1.641 177.394 175.800 -0.078 0.000 1.117 103 F CA -0.396 57.535 58.000 -0.116 0.000 1.139 103 F CB 1.686 40.593 39.000 -0.155 0.000 1.120 103 F HN 0.661 nan 8.300 nan 0.000 0.493 104 T N -2.142 112.467 114.554 0.093 0.000 3.057 104 T HA 0.220 4.571 4.350 0.001 0.000 0.254 104 T C 0.414 175.160 174.700 0.076 0.000 1.094 104 T CA 0.529 62.657 62.100 0.047 0.000 1.088 104 T CB -0.135 68.732 68.868 -0.002 0.000 0.934 104 T HN 0.500 nan 8.240 nan 0.000 0.497 105 S N -1.204 114.559 115.700 0.105 0.000 2.587 105 S HA 0.761 5.232 4.470 0.001 0.000 0.269 105 S C -0.657 174.077 174.600 0.222 0.000 1.154 105 S CA -0.506 57.781 58.200 0.145 0.000 0.824 105 S CB 1.570 64.854 63.200 0.140 0.000 1.118 105 S HN 0.869 nan 8.310 nan 0.000 0.462 106 G N -0.125 108.862 108.800 0.311 0.000 2.646 106 G HA2 0.656 4.616 3.960 0.001 0.000 0.291 106 G HA3 0.656 4.616 3.960 0.001 0.000 0.291 106 G C -1.608 173.533 174.900 0.402 0.000 1.445 106 G CA -0.589 44.784 45.100 0.455 0.000 0.814 106 G HN 0.831 nan 8.290 nan 0.000 0.495 107 T N 0.210 115.004 114.554 0.401 0.000 2.886 107 T HA 0.548 4.899 4.350 0.001 0.000 0.292 107 T C -0.261 174.591 174.700 0.253 0.000 1.012 107 T CA -0.640 61.625 62.100 0.276 0.000 0.982 107 T CB 1.922 70.876 68.868 0.143 0.000 1.018 107 T HN 0.602 nan 8.240 nan 0.000 0.451 108 R N 2.759 123.382 120.500 0.205 0.000 2.265 108 R HA 0.532 4.873 4.340 0.001 0.000 0.319 108 R C -1.288 175.090 176.300 0.129 0.000 1.006 108 R CA -0.740 55.468 56.100 0.180 0.000 0.880 108 R CB 0.401 30.796 30.300 0.158 0.000 1.077 108 R HN 0.348 nan 8.270 nan 0.000 0.454 109 L N 5.530 126.849 121.223 0.160 0.000 2.265 109 L HA 0.273 4.613 4.340 0.001 0.000 0.289 109 L C -0.700 176.212 176.870 0.070 0.000 1.033 109 L CA 0.143 55.013 54.840 0.050 0.000 0.814 109 L CB 1.395 43.509 42.059 0.092 0.000 1.203 109 L HN 0.675 nan 8.230 nan 0.000 0.423 110 Q N 2.955 122.714 119.800 -0.069 0.000 2.394 110 Q HA 0.631 4.972 4.340 0.001 0.000 0.273 110 Q C -1.348 174.529 176.000 -0.205 0.000 1.089 110 Q CA -0.747 55.063 55.803 0.013 0.000 0.812 110 Q CB 2.054 30.826 28.738 0.057 0.000 1.353 110 Q HN 0.350 nan 8.270 nan 0.000 0.438 111 F N 0.000 119.959 119.950 0.015 0.000 2.286 111 F HA 0.000 4.527 4.527 0.000 0.000 0.279 111 F CA 0.000 58.001 58.000 0.001 0.000 1.383 111 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574