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 2qqq_1_B DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK 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 0.000 176.118 176.117 0.001 0.000 1.063 3 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 3 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 4 K N 1.499 121.897 120.400 -0.004 0.000 2.588 4 K HA 0.464 4.785 4.320 0.002 0.000 0.250 4 K C -1.006 175.582 176.600 -0.020 0.000 0.972 4 K CA -0.322 55.965 56.287 -0.000 0.000 0.821 4 K CB 1.832 34.339 32.500 0.011 0.000 1.249 4 K HN 0.054 nan 8.250 nan 0.000 0.442 5 E N 3.971 124.158 120.200 -0.022 0.000 2.331 5 E HA 0.262 4.613 4.350 0.002 0.000 0.272 5 E C -0.372 176.152 176.600 -0.128 0.000 1.036 5 E CA -0.548 55.829 56.400 -0.038 0.000 0.864 5 E CB 0.633 30.329 29.700 -0.005 0.000 1.035 5 E HN 0.524 nan 8.360 nan 0.000 0.408 6 L N 4.658 125.825 121.223 -0.093 0.000 2.456 6 L HA 0.082 4.423 4.340 0.002 0.000 0.272 6 L C 0.309 177.078 176.870 -0.169 0.000 1.189 6 L CA -0.415 54.337 54.840 -0.146 0.000 0.846 6 L CB 0.170 42.256 42.059 0.045 0.000 1.111 6 L HN 0.500 nan 8.230 nan 0.000 0.475 7 H N 2.710 121.855 119.070 0.124 0.000 2.878 7 H HA 0.163 4.720 4.556 0.002 0.000 0.290 7 H C -0.298 175.077 175.328 0.079 0.000 1.065 7 H CA -0.501 55.601 56.048 0.090 0.000 1.477 7 H CB 0.594 30.409 29.762 0.089 0.000 1.484 7 H HN 0.227 nan 8.280 nan 0.000 0.504 8 V N 5.279 125.281 119.914 0.147 0.000 2.406 8 V HA 0.145 4.266 4.120 0.002 0.000 0.272 8 V C 0.405 176.540 176.094 0.069 0.000 1.043 8 V CA -0.334 62.026 62.300 0.100 0.000 0.915 8 V CB 0.657 32.524 31.823 0.074 0.000 0.988 8 V HN 0.644 nan 8.190 nan 0.000 0.466 9 K N 2.901 123.326 120.400 0.041 0.000 2.413 9 K HA 0.515 4.836 4.320 0.002 0.000 0.257 9 K C -0.513 176.041 176.600 -0.077 0.000 0.946 9 K CA -0.494 55.782 56.287 -0.019 0.000 0.823 9 K CB 2.035 34.512 32.500 -0.038 0.000 1.109 9 K HN 0.587 nan 8.250 nan 0.000 0.427 10 T N 2.064 116.562 114.554 -0.093 0.000 2.806 10 T HA 0.330 4.681 4.350 0.002 0.000 0.290 10 T C -0.938 173.630 174.700 -0.220 0.000 0.966 10 T CA -0.466 61.548 62.100 -0.144 0.000 1.060 10 T CB 1.049 69.868 68.868 -0.082 0.000 0.927 10 T HN 0.298 nan 8.240 nan 0.000 0.485 11 V N 3.841 123.518 119.914 -0.395 0.000 3.007 11 V HA 0.627 4.748 4.120 0.002 0.000 0.311 11 V C -1.173 174.688 176.094 -0.388 0.000 1.120 11 V CA -0.940 61.105 62.300 -0.426 0.000 0.980 11 V CB 2.278 33.780 31.823 -0.535 0.000 1.033 11 V HN 0.765 nan 8.190 nan 0.000 0.429 12 K N 3.530 123.853 120.400 -0.128 0.000 2.123 12 K HA 0.580 4.901 4.320 0.002 0.000 0.259 12 K C -0.281 176.441 176.600 0.203 0.000 0.960 12 K CA -0.813 55.507 56.287 0.055 0.000 0.872 12 K CB 1.414 33.929 32.500 0.024 0.000 1.079 12 K HN 0.667 nan 8.250 nan 0.000 0.440 13 R N 0.181 120.849 120.500 0.280 0.000 2.583 13 R HA -0.078 4.263 4.340 0.002 0.000 0.274 13 R C 0.957 177.318 176.300 0.102 0.000 0.998 13 R CA 1.347 57.569 56.100 0.204 0.000 1.081 13 R CB -0.064 30.294 30.300 0.096 0.000 0.940 13 R HN 1.029 nan 8.270 nan 0.000 0.413 14 G N 1.224 110.068 108.800 0.074 0.000 2.184 14 G HA2 -0.351 3.610 3.960 0.002 0.000 0.264 14 G HA3 -0.351 3.610 3.960 0.002 0.000 0.264 14 G C 0.191 175.096 174.900 0.009 0.000 0.975 14 G CA 0.564 45.678 45.100 0.024 0.000 0.642 14 G HN 0.679 nan 8.290 nan 0.000 0.536 15 E N 0.275 120.488 120.200 0.021 0.000 2.342 15 E HA 0.383 4.734 4.350 0.002 0.000 0.257 15 E C -0.148 176.424 176.600 -0.047 0.000 1.150 15 E CA -0.787 55.602 56.400 -0.017 0.000 0.926 15 E CB 0.323 30.008 29.700 -0.027 0.000 1.074 15 E HN 0.237 nan 8.360 nan 0.000 0.449 16 N N 0.453 119.112 118.700 -0.069 0.000 2.487 16 N HA 0.362 5.102 4.740 0.002 0.000 0.292 16 N C -1.148 174.289 175.510 -0.122 0.000 1.108 16 N CA -0.427 52.564 53.050 -0.098 0.000 0.956 16 N CB 1.894 40.329 38.487 -0.087 0.000 1.176 16 N HN 0.157 nan 8.380 nan 0.000 0.484 17 V N 0.448 120.264 119.914 -0.162 0.000 2.760 17 V HA 0.540 4.661 4.120 0.002 0.000 0.309 17 V C -0.483 175.492 176.094 -0.199 0.000 1.077 17 V CA -0.719 61.471 62.300 -0.182 0.000 0.910 17 V CB 2.159 33.851 31.823 -0.218 0.000 1.008 17 V HN 0.887 nan 8.190 nan 0.000 0.424 18 T N 2.596 117.049 114.554 -0.169 0.000 2.829 18 T HA 0.800 5.151 4.350 0.002 0.000 0.280 18 T C -0.699 173.898 174.700 -0.171 0.000 0.999 18 T CA -0.706 61.292 62.100 -0.170 0.000 0.983 18 T CB 1.517 70.317 68.868 -0.113 0.000 0.968 18 T HN 0.433 nan 8.240 nan 0.000 0.446 19 M N 2.420 121.883 119.600 -0.228 0.000 2.311 19 M HA 0.431 4.912 4.480 0.002 0.000 0.325 19 M C -0.263 176.079 176.300 0.071 0.000 1.061 19 M CA -0.665 54.546 55.300 -0.148 0.000 0.957 19 M CB 2.302 34.659 32.600 -0.405 0.000 1.646 19 M HN 0.648 nan 8.290 nan 0.000 0.434 20 E N 1.225 121.576 120.200 0.252 0.000 2.242 20 E HA 0.538 4.889 4.350 0.002 0.000 0.275 20 E C -1.329 175.588 176.600 0.530 0.000 1.002 20 E CA -0.613 55.967 56.400 0.300 0.000 0.841 20 E CB 2.413 32.164 29.700 0.084 0.000 1.109 20 E HN 0.644 nan 8.360 nan 0.000 0.394 21 c N 1.974 120.836 118.600 0.436 0.000 2.880 21 c HA 0.460 5.031 4.570 0.002 0.000 0.320 21 c C -0.484 173.750 174.090 0.241 0.000 1.176 21 c CA -0.479 56.032 56.329 0.303 0.000 1.390 21 c CB 1.307 43.965 42.510 0.247 0.000 1.846 21 c HN 0.779 nan 8.230 nan 0.000 0.478 22 S N 4.827 120.616 115.700 0.149 0.000 2.508 22 S HA 0.530 5.001 4.470 0.002 0.000 0.284 22 S C 0.410 175.049 174.600 0.065 0.000 1.192 22 S CA -0.443 57.822 58.200 0.107 0.000 1.070 22 S CB 1.358 64.603 63.200 0.075 0.000 1.004 22 S HN 0.847 nan 8.310 nan 0.000 0.493 23 M N 4.162 123.799 119.600 0.061 0.000 2.557 23 M HA 0.226 4.707 4.480 0.002 0.000 0.262 23 M C 1.458 177.741 176.300 -0.027 0.000 1.168 23 M CA 1.166 56.466 55.300 -0.000 0.000 1.194 23 M CB -0.310 32.316 32.600 0.043 0.000 1.311 23 M HN 0.770 nan 8.290 nan 0.000 0.489 24 S N 0.091 115.793 115.700 0.003 0.000 3.593 24 S HA 0.227 4.697 4.470 0.002 0.000 0.224 24 S C 0.428 175.022 174.600 -0.010 0.000 1.333 24 S CA -0.038 58.159 58.200 -0.006 0.000 1.164 24 S CB -0.524 62.682 63.200 0.010 0.000 1.281 24 S HN 0.361 nan 8.310 nan 0.000 0.457 25 K N 0.275 120.660 120.400 -0.026 0.000 2.887 25 K HA 0.299 4.620 4.320 0.002 0.000 0.165 25 K C -0.812 175.753 176.600 -0.057 0.000 1.121 25 K CA -0.076 56.191 56.287 -0.033 0.000 1.128 25 K CB 0.572 33.061 32.500 -0.018 0.000 0.763 25 K HN 0.357 nan 8.250 nan 0.000 0.422 26 V N 0.878 120.741 119.914 -0.085 0.000 2.732 26 V HA 0.155 4.276 4.120 0.002 0.000 0.297 26 V C 1.244 177.269 176.094 -0.115 0.000 1.060 26 V CA 0.180 62.407 62.300 -0.121 0.000 1.038 26 V CB 1.638 33.349 31.823 -0.187 0.000 1.003 26 V HN 0.352 nan 8.190 nan 0.000 0.481 27 T N 2.310 116.796 114.554 -0.113 0.000 2.901 27 T HA 0.020 4.371 4.350 0.002 0.000 0.252 27 T C 0.749 175.384 174.700 -0.109 0.000 1.035 27 T CA 0.832 62.875 62.100 -0.095 0.000 1.142 27 T CB -0.085 68.737 68.868 -0.077 0.000 0.869 27 T HN 0.638 nan 8.240 nan 0.000 0.442 28 N N 0.855 119.477 118.700 -0.131 0.000 2.576 28 N HA 0.248 4.989 4.740 0.002 0.000 0.269 28 N C 0.368 175.754 175.510 -0.208 0.000 1.058 28 N CA -0.217 52.752 53.050 -0.134 0.000 0.860 28 N CB 1.013 39.444 38.487 -0.092 0.000 1.249 28 N HN 0.042 nan 8.380 nan 0.000 0.525 29 K N 1.130 121.345 120.400 -0.308 0.000 2.113 29 K HA -0.167 4.154 4.320 0.002 0.000 0.208 29 K C 0.905 177.213 176.600 -0.487 0.000 1.047 29 K CA 1.590 57.514 56.287 -0.606 0.000 0.928 29 K CB -0.010 31.913 32.500 -0.961 0.000 0.716 29 K HN 0.468 nan 8.250 nan 0.000 0.446 30 N N 0.422 119.036 118.700 -0.143 0.000 2.573 30 N HA -0.061 4.680 4.740 0.002 0.000 0.187 30 N C 0.731 176.271 175.510 0.050 0.000 1.107 30 N CA 0.525 53.638 53.050 0.106 0.000 0.918 30 N CB 0.058 38.615 38.487 0.116 0.000 0.966 30 N HN 0.245 nan 8.380 nan 0.000 0.448 31 N N -0.095 118.577 118.700 -0.047 0.000 2.336 31 N HA 0.042 4.783 4.740 0.002 0.000 0.189 31 N C -0.590 174.893 175.510 -0.045 0.000 1.113 31 N CA -0.194 52.837 53.050 -0.031 0.000 0.858 31 N CB 0.404 38.854 38.487 -0.062 0.000 0.970 31 N HN 0.096 nan 8.380 nan 0.000 0.471 32 L N 1.299 122.445 121.223 -0.128 0.000 2.312 32 L HA 0.568 4.909 4.340 0.002 0.000 0.281 32 L C -0.612 176.235 176.870 -0.039 0.000 1.070 32 L CA -0.184 54.524 54.840 -0.220 0.000 0.805 32 L CB 1.182 42.871 42.059 -0.615 0.000 1.174 32 L HN -0.091 nan 8.230 nan 0.000 0.434 33 A N 3.690 126.597 122.820 0.145 0.000 2.594 33 A HA 0.526 4.847 4.320 0.002 0.000 0.296 33 A C -2.036 175.785 177.584 0.395 0.000 1.061 33 A CA -0.645 51.607 52.037 0.360 0.000 0.689 33 A CB 0.294 19.519 19.000 0.375 0.000 1.280 33 A HN 0.659 nan 8.150 nan 0.000 0.406 34 W N 0.548 122.047 121.300 0.332 0.000 2.376 34 W HA 0.646 5.306 4.660 -0.000 0.000 0.322 34 W C -0.640 175.966 176.519 0.146 0.000 1.160 34 W CA 0.556 58.099 57.345 0.330 0.000 1.218 34 W CB 1.000 30.594 29.460 0.223 0.000 1.205 34 W HN 0.614 nan 8.180 nan 0.000 0.559 35 Y N 1.631 122.245 120.300 0.524 0.000 2.468 35 Y HA 0.506 5.057 4.550 0.002 0.000 0.342 35 Y C 0.077 175.989 175.900 0.021 0.000 1.021 35 Y CA -1.549 56.745 58.100 0.323 0.000 1.079 35 Y CB 1.844 40.566 38.460 0.438 0.000 1.226 35 Y HN 0.254 nan 8.280 nan 0.000 0.460 36 R N 2.511 122.922 120.500 -0.149 0.000 2.513 36 R HA 0.372 4.713 4.340 0.002 0.000 0.301 36 R C -1.495 174.475 176.300 -0.550 0.000 0.968 36 R CA -0.677 54.978 56.100 -0.743 0.000 0.872 36 R CB 1.377 30.934 30.300 -1.237 0.000 1.177 36 R HN 0.838 nan 8.270 nan 0.000 0.444 37 Q N 3.318 122.709 119.800 -0.680 0.000 2.413 37 Q HA 0.271 4.612 4.340 0.002 0.000 0.258 37 Q C -1.135 174.550 176.000 -0.525 0.000 1.037 37 Q CA -0.474 55.075 55.803 -0.423 0.000 0.764 37 Q CB 1.545 30.160 28.738 -0.204 0.000 1.217 37 Q HN 0.680 nan 8.270 nan 0.000 0.490 38 S N 2.950 118.398 115.700 -0.420 0.000 2.572 38 S HA 0.223 4.694 4.470 0.002 0.000 0.279 38 S C -0.248 174.204 174.600 -0.247 0.000 1.341 38 S CA -0.359 57.593 58.200 -0.414 0.000 1.043 38 S CB 0.187 63.240 63.200 -0.245 0.000 0.887 38 S HN 0.417 nan 8.310 nan 0.000 0.516 39 F N 1.707 121.628 119.950 -0.048 0.000 2.608 39 F HA 0.341 4.870 4.527 0.003 0.000 0.380 39 F C 1.774 177.567 175.800 -0.011 0.000 1.083 39 F CA 0.644 58.633 58.000 -0.018 0.000 1.266 39 F CB -0.734 38.266 39.000 -0.001 0.000 1.076 39 F HN 0.850 nan 8.300 nan 0.000 0.574 40 G N 1.641 110.553 108.800 0.188 0.000 2.168 40 G HA2 -0.313 3.648 3.960 0.002 0.000 0.263 40 G HA3 -0.313 3.648 3.960 0.002 0.000 0.263 40 G C 0.072 175.010 174.900 0.063 0.000 0.977 40 G CA 0.105 45.268 45.100 0.104 0.000 0.659 40 G HN 0.583 nan 8.290 nan 0.000 0.533 41 K N -0.659 119.768 120.400 0.044 0.000 2.281 41 K HA 0.699 5.020 4.320 0.002 0.000 0.242 41 K C 0.470 177.084 176.600 0.023 0.000 0.971 41 K CA -0.744 55.555 56.287 0.020 0.000 0.834 41 K CB 2.206 34.700 32.500 -0.010 0.000 1.181 41 K HN 0.121 nan 8.250 nan 0.000 0.435 42 V N 3.805 123.739 119.914 0.033 0.000 2.673 42 V HA 0.084 4.204 4.120 0.002 0.000 0.303 42 V C -1.998 174.131 176.094 0.059 0.000 1.046 42 V CA -1.073 61.258 62.300 0.052 0.000 1.126 42 V CB 0.109 31.968 31.823 0.060 0.000 0.934 42 V HN 0.668 nan 8.190 nan 0.000 0.487 43 P HA 0.188 nan 4.420 nan 0.000 0.269 43 P C -0.670 176.761 177.300 0.218 0.000 1.215 43 P CA -0.029 63.161 63.100 0.150 0.000 0.780 43 P CB 0.404 32.258 31.700 0.256 0.000 0.898 44 Q N 0.709 120.641 119.800 0.219 0.000 2.372 44 Q HA 0.247 4.587 4.340 0.002 0.000 0.273 44 Q C -0.970 175.175 176.000 0.242 0.000 1.078 44 Q CA -0.956 54.999 55.803 0.253 0.000 0.806 44 Q CB 2.137 30.943 28.738 0.114 0.000 1.332 44 Q HN 0.452 nan 8.270 nan 0.000 0.435 45 Y N 1.869 122.165 120.300 -0.006 0.000 2.805 45 Y HA -0.129 4.422 4.550 0.001 0.000 0.331 45 Y C -0.326 175.491 175.900 -0.139 0.000 1.241 45 Y CA 0.760 58.550 58.100 -0.518 0.000 1.546 45 Y CB 0.272 38.513 38.460 -0.366 0.000 1.248 45 Y HN 0.735 nan 8.280 nan 0.000 0.559 46 F N 5.691 125.088 119.950 -0.922 0.000 2.537 46 F HA 0.390 4.919 4.527 0.003 0.000 0.275 46 F C -0.735 174.645 175.800 -0.700 0.000 0.947 46 F CA 0.653 58.277 58.000 -0.628 0.000 1.238 46 F CB 0.290 39.060 39.000 -0.384 0.000 1.071 46 F HN 0.342 nan 8.300 nan 0.000 0.749 47 V N 2.664 122.078 119.914 -0.833 0.000 2.891 47 V HA 0.502 4.623 4.120 0.002 0.000 0.304 47 V C -1.336 174.573 176.094 -0.309 0.000 1.171 47 V CA -0.630 61.198 62.300 -0.787 0.000 0.943 47 V CB 1.985 33.077 31.823 -1.220 0.000 1.037 47 V HN 0.402 nan 8.190 nan 0.000 0.427 48 R N 4.535 125.011 120.500 -0.040 0.000 2.787 48 R HA 0.617 4.958 4.340 0.002 0.000 0.271 48 R C -1.027 175.575 176.300 0.503 0.000 0.993 48 R CA -0.722 55.574 56.100 0.327 0.000 0.993 48 R CB 1.354 31.905 30.300 0.420 0.000 1.155 48 R HN 0.719 nan 8.270 nan 0.000 0.486 49 Y N 1.627 122.144 120.300 0.362 0.000 2.411 49 Y HA 0.189 4.740 4.550 0.001 0.000 0.333 49 Y C -1.161 174.911 175.900 0.286 0.000 1.186 49 Y CA 0.168 58.447 58.100 0.299 0.000 1.381 49 Y CB 0.585 38.946 38.460 -0.164 0.000 1.273 49 Y HN 0.667 nan 8.280 nan 0.000 0.546 50 Y N 4.499 124.585 120.300 -0.356 0.000 2.348 50 Y HA 0.350 4.901 4.550 0.001 0.000 0.321 50 Y C -0.682 175.017 175.900 -0.335 0.000 1.163 50 Y CA -0.897 57.086 58.100 -0.195 0.000 1.070 50 Y CB 0.834 39.256 38.460 -0.065 0.000 1.250 50 Y HN 0.670 nan 8.280 nan 0.000 0.425 51 S N 2.696 117.962 115.700 -0.723 0.000 2.554 51 S HA -0.036 4.435 4.470 0.002 0.000 0.290 51 S C 0.824 175.210 174.600 -0.357 0.000 1.309 51 S CA 0.797 58.737 58.200 -0.434 0.000 1.047 51 S CB 0.317 63.339 63.200 -0.297 0.000 0.828 51 S HN 0.755 nan 8.310 nan 0.000 0.509 52 S N 2.287 117.878 115.700 -0.181 0.000 2.743 52 S HA 0.052 4.523 4.470 0.002 0.000 0.230 52 S C 1.033 175.595 174.600 -0.064 0.000 0.950 52 S CA -0.269 57.829 58.200 -0.171 0.000 0.976 52 S CB -0.252 62.986 63.200 0.064 0.000 0.779 52 S HN 0.661 nan 8.310 nan 0.000 0.487 53 N N 3.420 122.095 118.700 -0.043 0.000 2.124 53 N HA -0.103 4.638 4.740 0.002 0.000 0.189 53 N C 1.741 177.259 175.510 0.013 0.000 1.050 53 N CA 1.928 54.980 53.050 0.004 0.000 0.848 53 N CB -0.400 38.100 38.487 0.023 0.000 1.027 53 N HN 0.477 nan 8.380 nan 0.000 0.435 54 S N -1.492 114.186 115.700 -0.037 0.000 2.603 54 S HA 0.247 4.718 4.470 0.002 0.000 0.220 54 S C 1.498 176.113 174.600 0.026 0.000 0.967 54 S CA 0.610 58.754 58.200 -0.092 0.000 0.920 54 S CB -0.238 62.722 63.200 -0.401 0.000 0.773 54 S HN 0.616 nan 8.310 nan 0.000 0.529 55 G N 0.657 109.471 108.800 0.023 0.000 2.245 55 G HA2 -0.296 3.665 3.960 0.002 0.000 0.264 55 G HA3 -0.296 3.665 3.960 0.002 0.000 0.264 55 G C -0.026 174.911 174.900 0.061 0.000 0.985 55 G CA 0.724 45.833 45.100 0.015 0.000 0.625 55 G HN 1.204 nan 8.290 nan 0.000 0.536 56 Y N -2.169 118.151 120.300 0.033 0.000 2.638 56 Y HA 0.811 5.363 4.550 0.002 0.000 0.335 56 Y C -0.697 175.141 175.900 -0.103 0.000 1.155 56 Y CA -1.295 56.820 58.100 0.026 0.000 1.046 56 Y CB 1.243 39.690 38.460 -0.022 0.000 1.303 56 Y HN 0.189 nan 8.280 nan 0.000 0.460 57 K N 2.572 122.944 120.400 -0.046 0.000 2.565 57 K HA 0.428 4.749 4.320 0.002 0.000 0.249 57 K C -1.973 174.556 176.600 -0.118 0.000 0.958 57 K CA -0.528 55.643 56.287 -0.193 0.000 0.806 57 K CB 1.223 33.480 32.500 -0.406 0.000 1.194 57 K HN 0.679 nan 8.250 nan 0.000 0.434 58 F N 2.094 122.024 119.950 -0.034 0.000 2.496 58 F HA 0.201 4.729 4.527 0.001 0.000 0.344 58 F C 1.268 177.026 175.800 -0.070 0.000 1.155 58 F CA 0.333 58.252 58.000 -0.135 0.000 1.302 58 F CB 0.695 39.666 39.000 -0.049 0.000 1.159 58 F HN 0.629 nan 8.300 nan 0.000 0.595 59 A N 2.753 125.593 122.820 0.033 0.000 2.555 59 A HA -0.010 4.311 4.320 0.002 0.000 0.233 59 A C 1.537 179.254 177.584 0.222 0.000 1.060 59 A CA -0.433 51.732 52.037 0.213 0.000 0.759 59 A CB 0.092 19.194 19.000 0.169 0.000 0.995 59 A HN 0.849 nan 8.150 nan 0.000 0.506 60 E N 2.167 122.486 120.200 0.198 0.000 2.113 60 E HA -0.232 4.118 4.350 0.002 0.000 0.210 60 E C 1.613 178.297 176.600 0.140 0.000 1.040 60 E CA 1.972 58.454 56.400 0.136 0.000 0.847 60 E CB -0.552 29.209 29.700 0.103 0.000 0.755 60 E HN 0.851 nan 8.360 nan 0.000 0.459 61 G N -0.002 108.897 108.800 0.165 0.000 3.392 61 G HA2 0.201 4.162 3.960 0.002 0.000 0.247 61 G HA3 0.201 4.162 3.960 0.002 0.000 0.247 61 G C -0.696 174.369 174.900 0.275 0.000 1.161 61 G CA -0.247 44.954 45.100 0.168 0.000 1.739 61 G HN -0.003 nan 8.290 nan 0.000 0.619 62 F N 0.079 120.033 119.950 0.008 0.000 2.604 62 F HA 0.492 5.021 4.527 0.002 0.000 0.316 62 F C -0.280 175.467 175.800 -0.088 0.000 1.136 62 F CA -1.290 56.684 58.000 -0.043 0.000 0.989 62 F CB 2.055 41.008 39.000 -0.078 0.000 1.258 62 F HN -0.100 nan 8.300 nan 0.000 0.451 63 K N 2.955 122.885 120.400 -0.783 0.000 2.665 63 K HA 0.123 4.444 4.320 0.002 0.000 0.194 63 K C -0.897 175.291 176.600 -0.687 0.000 1.135 63 K CA -0.232 55.712 56.287 -0.571 0.000 1.089 63 K CB 0.596 32.923 32.500 -0.287 0.000 0.817 63 K HN 0.511 nan 8.250 nan 0.000 0.506 64 D N 1.659 121.346 120.400 -1.189 0.000 2.313 64 D HA 0.052 4.693 4.640 0.002 0.000 0.239 64 D C 1.039 177.154 176.300 -0.309 0.000 1.142 64 D CA 0.060 53.693 54.000 -0.612 0.000 0.847 64 D CB 1.340 41.865 40.800 -0.458 0.000 1.082 64 D HN 0.094 nan 8.370 nan 0.000 0.480 65 S N 3.839 119.430 115.700 -0.182 0.000 2.515 65 S HA -0.060 4.411 4.470 0.002 0.000 0.231 65 S C 1.538 176.106 174.600 -0.054 0.000 0.987 65 S CA 0.180 58.313 58.200 -0.113 0.000 0.936 65 S CB -0.014 63.133 63.200 -0.089 0.000 0.766 65 S HN 0.491 nan 8.310 nan 0.000 0.528 66 R N -0.248 120.229 120.500 -0.038 0.000 2.237 66 R HA 0.165 4.506 4.340 0.002 0.000 0.219 66 R C -0.507 175.710 176.300 -0.137 0.000 1.080 66 R CA 0.508 56.553 56.100 -0.091 0.000 0.995 66 R CB -0.198 30.019 30.300 -0.139 0.000 0.875 66 R HN 0.423 nan 8.270 nan 0.000 0.462 67 F N 0.160 120.076 119.950 -0.057 0.000 2.410 67 F HA 0.246 4.774 4.527 0.001 0.000 0.349 67 F C 0.518 176.333 175.800 0.025 0.000 1.117 67 F CA -0.001 57.992 58.000 -0.011 0.000 1.104 67 F CB 1.713 40.720 39.000 0.012 0.000 1.122 67 F HN -0.224 nan 8.300 nan 0.000 0.483 68 S N 3.415 119.259 115.700 0.240 0.000 2.685 68 S HA 0.771 5.242 4.470 0.002 0.000 0.282 68 S C -0.959 173.564 174.600 -0.129 0.000 1.159 68 S CA -0.741 57.564 58.200 0.174 0.000 0.833 68 S CB 1.385 64.641 63.200 0.095 0.000 1.151 68 S HN 0.511 nan 8.310 nan 0.000 0.485 69 M N 1.618 120.933 119.600 -0.474 0.000 2.518 69 M HA 0.370 4.851 4.480 0.002 0.000 0.300 69 M C -1.241 174.915 176.300 -0.241 0.000 1.175 69 M CA -0.545 54.383 55.300 -0.620 0.000 0.890 69 M CB 2.387 34.214 32.600 -1.288 0.000 1.710 69 M HN 0.514 nan 8.290 nan 0.000 0.453 70 T N 2.461 116.933 114.554 -0.135 0.000 2.781 70 T HA 0.505 4.856 4.350 0.002 0.000 0.305 70 T C -0.461 174.287 174.700 0.080 0.000 1.001 70 T CA -0.448 61.657 62.100 0.008 0.000 0.950 70 T CB 0.443 69.319 68.868 0.013 0.000 0.955 70 T HN 0.362 nan 8.240 nan 0.000 0.471 71 V N 5.570 125.589 119.914 0.176 0.000 2.409 71 V HA 0.612 4.733 4.120 0.002 0.000 0.291 71 V C -0.180 176.069 176.094 0.259 0.000 1.020 71 V CA -0.913 61.573 62.300 0.310 0.000 0.848 71 V CB 1.157 33.246 31.823 0.442 0.000 0.990 71 V HN 1.025 nan 8.190 nan 0.000 0.430 72 N N 1.809 120.655 118.700 0.243 0.000 3.439 72 N HA 0.341 5.082 4.740 0.002 0.000 0.313 72 N C 0.175 175.782 175.510 0.162 0.000 1.598 72 N CA -0.759 52.399 53.050 0.180 0.000 0.830 72 N CB 0.601 39.164 38.487 0.127 0.000 1.849 72 N HN 0.148 nan 8.380 nan 0.000 0.598 73 D N -1.020 119.447 120.400 0.111 0.000 2.310 73 D HA -0.044 4.597 4.640 0.002 0.000 0.212 73 D C 0.719 177.058 176.300 0.065 0.000 0.965 73 D CA 1.320 55.366 54.000 0.077 0.000 0.879 73 D CB 0.167 41.001 40.800 0.056 0.000 0.921 73 D HN 0.447 nan 8.370 nan 0.000 0.510 74 Q N -0.213 119.636 119.800 0.081 0.000 2.390 74 Q HA 0.168 4.509 4.340 0.002 0.000 0.216 74 Q C 0.189 176.252 176.000 0.106 0.000 0.916 74 Q CA 0.669 56.517 55.803 0.075 0.000 0.911 74 Q CB 0.712 29.488 28.738 0.064 0.000 1.035 74 Q HN 0.073 nan 8.270 nan 0.000 0.541 75 K N -0.377 120.112 120.400 0.147 0.000 2.328 75 K HA 0.453 4.774 4.320 0.002 0.000 0.246 75 K C -1.333 175.463 176.600 0.326 0.000 0.955 75 K CA -0.843 55.561 56.287 0.195 0.000 0.817 75 K CB 1.968 34.556 32.500 0.146 0.000 1.208 75 K HN -0.130 nan 8.250 nan 0.000 0.432 76 F N 2.309 122.360 119.950 0.168 0.000 2.710 76 F HA 0.292 4.819 4.527 0.001 0.000 0.345 76 F C -1.439 174.578 175.800 0.362 0.000 1.362 76 F CA -0.919 57.221 58.000 0.235 0.000 1.175 76 F CB 0.436 39.556 39.000 0.199 0.000 1.561 76 F HN 0.406 nan 8.300 nan 0.000 0.593 77 D N 3.585 124.033 120.400 0.080 0.000 2.192 77 D HA 0.339 4.980 4.640 0.002 0.000 0.246 77 D C -0.529 175.639 176.300 -0.220 0.000 1.042 77 D CA -0.124 53.906 54.000 0.049 0.000 0.847 77 D CB 2.843 43.661 40.800 0.031 0.000 1.186 77 D HN 0.373 nan 8.370 nan 0.000 0.461 78 L N 2.885 123.866 121.223 -0.403 0.000 2.264 78 L HA 0.279 4.620 4.340 0.002 0.000 0.289 78 L C -0.474 176.171 176.870 -0.375 0.000 1.044 78 L CA -0.517 53.977 54.840 -0.577 0.000 0.807 78 L CB 0.442 41.841 42.059 -1.100 0.000 1.192 78 L HN 0.168 nan 8.230 nan 0.000 0.425 79 N N 5.931 124.482 118.700 -0.248 0.000 2.399 79 N HA 0.544 5.285 4.740 0.002 0.000 0.295 79 N C -0.798 174.557 175.510 -0.258 0.000 1.048 79 N CA -0.335 52.587 53.050 -0.213 0.000 0.886 79 N CB 2.532 40.933 38.487 -0.143 0.000 1.185 79 N HN 0.429 nan 8.380 nan 0.000 0.487 80 I N 2.212 122.579 120.570 -0.339 0.000 2.433 80 I HA 0.374 4.545 4.170 0.002 0.000 0.292 80 I C -0.435 175.515 176.117 -0.279 0.000 1.001 80 I CA -0.781 60.239 61.300 -0.468 0.000 1.119 80 I CB 1.732 39.371 38.000 -0.602 0.000 1.289 80 I HN 0.167 nan 8.210 nan 0.000 0.438 81 I N 4.743 125.174 120.570 -0.231 0.000 2.339 81 I HA 0.392 4.563 4.170 0.002 0.000 0.290 81 I C 0.803 176.843 176.117 -0.129 0.000 0.994 81 I CA -0.618 60.597 61.300 -0.141 0.000 1.191 81 I CB 0.603 38.544 38.000 -0.097 0.000 1.343 81 I HN 0.874 nan 8.210 nan 0.000 0.458 82 G N 5.046 113.792 108.800 -0.090 0.000 2.470 82 G HA2 -0.003 3.958 3.960 0.002 0.000 0.286 82 G HA3 -0.003 3.958 3.960 0.002 0.000 0.286 82 G C 0.384 175.256 174.900 -0.047 0.000 1.115 82 G CA -0.083 44.982 45.100 -0.057 0.000 1.122 82 G HN 1.089 nan 8.290 nan 0.000 0.522 83 A N 0.942 123.759 122.820 -0.006 0.000 2.531 83 A HA 0.607 4.928 4.320 0.002 0.000 0.236 83 A C 1.002 178.631 177.584 0.076 0.000 1.062 83 A CA 0.541 52.630 52.037 0.088 0.000 0.760 83 A CB 0.331 19.491 19.000 0.266 0.000 0.995 83 A HN 0.766 nan 8.150 nan 0.000 0.501 84 R N 1.027 121.505 120.500 -0.038 0.000 2.873 84 R HA 0.288 4.629 4.340 0.002 0.000 0.264 84 R C 0.541 176.388 176.300 -0.754 0.000 1.026 84 R CA -0.733 55.223 56.100 -0.241 0.000 1.002 84 R CB 1.210 31.433 30.300 -0.129 0.000 1.174 84 R HN 0.949 nan 8.270 nan 0.000 0.488 85 E N 0.755 120.436 120.200 -0.865 0.000 2.153 85 E HA -0.203 4.148 4.350 0.002 0.000 0.194 85 E C 0.390 176.641 176.600 -0.582 0.000 0.988 85 E CA 1.312 57.015 56.400 -1.160 0.000 0.811 85 E CB 0.200 29.578 29.700 -0.537 0.000 0.746 85 E HN 0.433 nan 8.360 nan 0.000 0.466 86 D N 0.777 121.008 120.400 -0.281 0.000 2.350 86 D HA -0.124 4.517 4.640 0.002 0.000 0.216 86 D C 0.927 177.217 176.300 -0.016 0.000 0.968 86 D CA 0.621 54.562 54.000 -0.098 0.000 0.894 86 D CB -0.146 40.629 40.800 -0.042 0.000 0.909 86 D HN 0.232 nan 8.370 nan 0.000 0.520 87 D N 0.379 120.791 120.400 0.020 0.000 2.348 87 D HA -0.021 4.620 4.640 0.002 0.000 0.216 87 D C 1.272 177.773 176.300 0.335 0.000 0.970 87 D CA 0.314 54.467 54.000 0.256 0.000 0.889 87 D CB -0.341 40.634 40.800 0.292 0.000 0.912 87 D HN 0.083 nan 8.370 nan 0.000 0.524 88 G N -0.430 108.560 108.800 0.315 0.000 2.414 88 G HA2 0.420 4.381 3.960 0.002 0.000 0.236 88 G HA3 0.420 4.381 3.960 0.002 0.000 0.236 88 G C 0.570 175.328 174.900 -0.237 0.000 1.293 88 G CA 0.449 45.760 45.100 0.351 0.000 0.869 88 G HN 0.386 nan 8.290 nan 0.000 0.556 89 G N 0.892 109.410 108.800 -0.470 0.000 2.350 89 G HA2 0.335 4.296 3.960 0.002 0.000 0.282 89 G HA3 0.335 4.296 3.960 0.002 0.000 0.282 89 G C -1.142 173.466 174.900 -0.487 0.000 1.314 89 G CA -0.786 43.671 45.100 -1.071 0.000 0.915 89 G HN 0.725 nan 8.290 nan 0.000 0.499 90 E N -0.645 119.175 120.200 -0.634 0.000 2.238 90 E HA 0.605 4.955 4.350 0.002 0.000 0.267 90 E C -1.758 174.212 176.600 -1.050 0.000 0.887 90 E CA -0.637 55.446 56.400 -0.529 0.000 0.769 90 E CB 2.512 32.010 29.700 -0.337 0.000 1.187 90 E HN 0.400 nan 8.360 nan 0.000 0.416 91 Y N 1.199 121.102 120.300 -0.661 0.000 2.361 91 Y HA 0.431 4.982 4.550 0.000 0.000 0.337 91 Y C -0.812 174.984 175.900 -0.173 0.000 0.965 91 Y CA -0.822 57.035 58.100 -0.406 0.000 1.091 91 Y CB 1.172 39.538 38.460 -0.155 0.000 1.182 91 Y HN 0.394 nan 8.280 nan 0.000 0.450 92 F N 1.776 122.027 119.950 0.501 0.000 2.540 92 F HA 0.564 5.091 4.527 -0.000 0.000 0.317 92 F C -0.407 175.540 175.800 0.244 0.000 1.104 92 F CA -1.047 57.085 58.000 0.221 0.000 0.913 92 F CB 1.348 40.140 39.000 -0.346 0.000 1.170 92 F HN 0.392 nan 8.300 nan 0.000 0.450 93 c N 2.741 121.346 118.600 0.009 0.000 2.303 93 c HA 0.939 5.510 4.570 0.002 0.000 0.326 93 c C 0.164 174.299 174.090 0.076 0.000 1.285 93 c CA -0.016 56.065 56.329 -0.413 0.000 1.675 93 c CB -0.290 41.480 42.510 -1.233 0.000 2.289 93 c HN 1.045 nan 8.230 nan 0.000 0.512 94 G N 3.890 112.743 108.800 0.088 0.000 2.690 94 G HA2 0.569 4.530 3.960 0.002 0.000 0.293 94 G HA3 0.569 4.530 3.960 0.002 0.000 0.293 94 G C -2.049 172.756 174.900 -0.159 0.000 1.399 94 G CA -0.234 44.779 45.100 -0.145 0.000 0.890 94 G HN 0.811 nan 8.290 nan 0.000 0.485 95 E N 0.671 120.739 120.200 -0.220 0.000 2.176 95 E HA 0.469 4.820 4.350 0.002 0.000 0.267 95 E C -0.665 175.825 176.600 -0.182 0.000 0.893 95 E CA -0.626 55.675 56.400 -0.166 0.000 0.761 95 E CB 2.117 31.722 29.700 -0.159 0.000 1.133 95 E HN 0.212 nan 8.360 nan 0.000 0.409 96 V N 4.879 124.718 119.914 -0.124 0.000 2.446 96 V HA 0.031 4.152 4.120 0.002 0.000 0.276 96 V C -0.214 175.825 176.094 -0.093 0.000 1.030 96 V CA 0.506 62.740 62.300 -0.110 0.000 1.033 96 V CB 0.591 32.382 31.823 -0.053 0.000 0.993 96 V HN 0.679 nan 8.190 nan 0.000 0.477 97 E N 3.992 124.133 120.200 -0.099 0.000 2.141 97 E HA 0.506 4.857 4.350 0.002 0.000 0.259 97 E C 0.697 177.259 176.600 -0.064 0.000 0.883 97 E CA -0.284 56.070 56.400 -0.077 0.000 0.744 97 E CB 1.467 31.120 29.700 -0.079 0.000 1.150 97 E HN 0.933 nan 8.360 nan 0.000 0.420 98 G N 4.520 113.290 108.800 -0.050 0.000 2.363 98 G HA2 -0.283 3.678 3.960 0.002 0.000 0.286 98 G HA3 -0.283 3.678 3.960 0.002 0.000 0.286 98 G C 0.770 175.645 174.900 -0.042 0.000 0.975 98 G CA 0.897 45.972 45.100 -0.041 0.000 1.309 98 G HN 1.160 nan 8.290 nan 0.000 0.491 99 I N -4.199 116.346 120.570 -0.041 0.000 3.697 99 I HA -0.288 3.883 4.170 0.002 0.000 0.183 99 I C 0.021 176.104 176.117 -0.057 0.000 0.635 99 I CA 1.258 62.533 61.300 -0.041 0.000 1.269 99 I CB -1.551 36.432 38.000 -0.028 0.000 1.207 99 I HN 0.320 nan 8.210 nan 0.000 0.264 100 I N 2.871 123.397 120.570 -0.074 0.000 2.331 100 I HA 0.415 4.586 4.170 0.002 0.000 0.292 100 I C 0.357 176.381 176.117 -0.155 0.000 0.998 100 I CA -0.822 60.419 61.300 -0.099 0.000 1.267 100 I CB 1.247 39.197 38.000 -0.084 0.000 1.386 100 I HN 0.163 nan 8.210 nan 0.000 0.476 101 I N 7.367 127.798 120.570 -0.232 0.000 2.371 101 I HA 0.206 4.377 4.170 0.002 0.000 0.290 101 I C -0.129 175.696 176.117 -0.486 0.000 1.028 101 I CA -0.353 60.696 61.300 -0.418 0.000 1.345 101 I CB 0.508 38.134 38.000 -0.623 0.000 1.407 101 I HN 0.399 nan 8.210 nan 0.000 0.501 102 K N 7.594 127.738 120.400 -0.426 0.000 2.235 102 K HA 0.348 4.669 4.320 0.002 0.000 0.266 102 K C -1.187 175.192 176.600 -0.368 0.000 0.980 102 K CA -0.508 55.593 56.287 -0.310 0.000 0.849 102 K CB 1.312 33.713 32.500 -0.165 0.000 1.098 102 K HN 0.323 nan 8.250 nan 0.000 0.445 103 F N 1.280 121.171 119.950 -0.098 0.000 2.405 103 F HA 0.102 4.630 4.527 0.003 0.000 0.355 103 F C 1.804 177.566 175.800 -0.065 0.000 1.121 103 F CA -0.281 57.667 58.000 -0.086 0.000 1.112 103 F CB 1.332 40.256 39.000 -0.127 0.000 1.126 103 F HN 0.528 nan 8.300 nan 0.000 0.481 104 T N -2.181 112.436 114.554 0.106 0.000 3.037 104 T HA 0.241 4.592 4.350 0.002 0.000 0.252 104 T C 0.413 175.163 174.700 0.084 0.000 1.073 104 T CA 0.534 62.667 62.100 0.056 0.000 1.091 104 T CB -0.072 68.803 68.868 0.012 0.000 0.935 104 T HN 0.490 nan 8.240 nan 0.000 0.488 105 S N -1.170 114.594 115.700 0.106 0.000 2.611 105 S HA 0.772 5.243 4.470 0.002 0.000 0.268 105 S C -0.645 174.067 174.600 0.186 0.000 1.156 105 S CA -0.525 57.759 58.200 0.139 0.000 0.817 105 S CB 1.531 64.897 63.200 0.278 0.000 1.122 105 S HN 0.865 nan 8.310 nan 0.000 0.466 106 G N -0.349 108.561 108.800 0.184 0.000 2.660 106 G HA2 0.666 4.627 3.960 0.002 0.000 0.290 106 G HA3 0.666 4.627 3.960 0.002 0.000 0.290 106 G C -1.657 173.398 174.900 0.258 0.000 1.432 106 G CA -0.600 44.719 45.100 0.365 0.000 0.807 106 G HN 0.828 nan 8.290 nan 0.000 0.485 107 T N 0.042 114.807 114.554 0.351 0.000 2.886 107 T HA 0.550 4.901 4.350 0.002 0.000 0.292 107 T C -0.343 174.476 174.700 0.198 0.000 1.012 107 T CA -0.614 61.647 62.100 0.268 0.000 0.982 107 T CB 1.926 70.944 68.868 0.250 0.000 1.018 107 T HN 0.602 nan 8.240 nan 0.000 0.451 108 R N 3.430 124.029 120.500 0.164 0.000 2.229 108 R HA 0.559 4.900 4.340 0.002 0.000 0.332 108 R C -1.045 175.342 176.300 0.146 0.000 0.989 108 R CA -0.588 55.610 56.100 0.163 0.000 0.842 108 R CB 0.363 30.769 30.300 0.176 0.000 1.119 108 R HN 0.544 nan 8.270 nan 0.000 0.456 109 L N 5.856 127.176 121.223 0.162 0.000 2.272 109 L HA 0.316 4.657 4.340 0.002 0.000 0.289 109 L C -0.331 176.631 176.870 0.154 0.000 1.032 109 L CA -0.609 54.276 54.840 0.076 0.000 0.810 109 L CB 1.685 43.782 42.059 0.062 0.000 1.205 109 L HN 0.697 nan 8.230 nan 0.000 0.422 110 Q N 2.989 122.803 119.800 0.023 0.000 2.340 110 Q HA 0.565 4.906 4.340 0.002 0.000 0.268 110 Q C -1.330 174.596 176.000 -0.124 0.000 1.031 110 Q CA -0.691 55.175 55.803 0.106 0.000 0.804 110 Q CB 2.064 30.864 28.738 0.103 0.000 1.286 110 Q HN 0.296 nan 8.270 nan 0.000 0.448 111 F N 0.000 120.012 119.950 0.103 0.000 2.286 111 F HA 0.000 4.528 4.527 0.002 0.000 0.279 111 F CA 0.000 58.036 58.000 0.060 0.000 1.383 111 F CB 0.000 39.036 39.000 0.061 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574