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 1lt3_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.366 nan 4.420 nan 0.000 0.268 2 P C 0.164 177.470 177.300 0.009 0.000 1.208 2 P CA 0.052 63.160 63.100 0.013 0.000 0.777 2 P CB 0.443 32.158 31.700 0.025 0.000 0.875 3 Q N -0.654 119.149 119.800 0.004 0.000 2.316 3 Q HA 0.117 4.459 4.340 0.003 0.000 0.235 3 Q C 0.352 176.351 176.000 -0.002 0.000 0.863 3 Q CA 0.347 56.150 55.803 0.001 0.000 0.939 3 Q CB 0.638 29.375 28.738 -0.001 0.000 1.108 3 Q HN 0.712 nan 8.270 nan 0.000 0.522 4 T N -3.700 110.852 114.554 -0.003 0.000 2.838 4 T HA 0.381 4.732 4.350 0.003 0.000 0.292 4 T C 0.619 175.313 174.700 -0.010 0.000 1.113 4 T CA -0.825 61.269 62.100 -0.009 0.000 1.008 4 T CB 1.011 69.871 68.868 -0.012 0.000 1.259 4 T HN 0.056 nan 8.240 nan 0.000 0.520 5 I N 0.473 121.031 120.570 -0.020 0.000 2.315 5 I HA -0.120 4.052 4.170 0.003 0.000 0.248 5 I C 2.174 178.273 176.117 -0.030 0.000 1.117 5 I CA 1.544 62.825 61.300 -0.030 0.000 1.404 5 I CB -0.277 37.696 38.000 -0.045 0.000 1.071 5 I HN 0.853 nan 8.210 nan 0.000 0.419 6 T N 0.780 115.318 114.554 -0.027 0.000 2.674 6 T HA -0.205 4.146 4.350 0.003 0.000 0.265 6 T C 1.619 176.313 174.700 -0.011 0.000 1.039 6 T CA 1.810 63.894 62.100 -0.026 0.000 1.150 6 T CB -0.335 68.517 68.868 -0.027 0.000 0.864 6 T HN 0.483 nan 8.240 nan 0.000 0.427 7 E N 0.750 120.946 120.200 -0.006 0.000 2.118 7 E HA -0.083 4.269 4.350 0.003 0.000 0.195 7 E C 2.210 178.821 176.600 0.018 0.000 0.992 7 E CA 0.775 57.176 56.400 0.001 0.000 0.804 7 E CB -0.277 29.423 29.700 -0.001 0.000 0.741 7 E HN 0.380 nan 8.360 nan 0.000 0.458 8 L N 0.305 121.546 121.223 0.029 0.000 2.109 8 L HA -0.108 4.233 4.340 0.003 0.000 0.207 8 L C 2.483 179.435 176.870 0.136 0.000 1.086 8 L CA 0.866 55.754 54.840 0.080 0.000 0.760 8 L CB -0.165 41.930 42.059 0.060 0.000 0.910 8 L HN 0.237 nan 8.230 nan 0.000 0.437 9 c N -0.280 118.352 118.600 0.053 0.000 2.429 9 c HA -0.138 4.433 4.570 0.003 0.000 0.277 9 c C 2.955 177.106 174.090 0.102 0.000 1.262 9 c CA 1.440 57.792 56.329 0.038 0.000 1.733 9 c CB -0.803 41.680 42.510 -0.045 0.000 2.010 9 c HN 0.676 nan 8.230 nan 0.000 0.483 10 S N 0.454 116.184 115.700 0.050 0.000 2.500 10 S HA -0.129 4.343 4.470 0.003 0.000 0.239 10 S C 1.302 175.905 174.600 0.006 0.000 0.989 10 S CA 0.932 59.148 58.200 0.028 0.000 0.951 10 S CB -0.506 62.695 63.200 0.002 0.000 0.759 10 S HN 0.739 nan 8.310 nan 0.000 0.523 11 E N -0.294 119.899 120.200 -0.012 0.000 2.502 11 E HA 0.063 4.414 4.350 0.003 0.000 0.194 11 E C -0.622 175.690 176.600 -0.479 0.000 1.062 11 E CA 0.345 56.603 56.400 -0.237 0.000 0.867 11 E CB 0.173 29.678 29.700 -0.325 0.000 0.888 11 E HN 0.558 nan 8.360 nan 0.000 0.510 12 Y N -0.040 120.282 120.300 0.036 0.000 2.587 12 Y HA 0.421 4.972 4.550 0.002 0.000 0.337 12 Y C 0.429 176.385 175.900 0.094 0.000 1.065 12 Y CA -1.077 57.079 58.100 0.093 0.000 1.126 12 Y CB 1.140 39.679 38.460 0.133 0.000 1.279 12 Y HN -0.315 nan 8.280 nan 0.000 0.489 13 R N 0.590 121.263 120.500 0.288 0.000 2.474 13 R HA 0.330 4.671 4.340 0.003 0.000 0.295 13 R C -0.585 175.883 176.300 0.279 0.000 0.980 13 R CA -0.660 55.562 56.100 0.203 0.000 0.934 13 R CB 0.593 30.978 30.300 0.143 0.000 1.101 13 R HN 0.901 nan 8.270 nan 0.000 0.469 14 N N -0.757 118.069 118.700 0.209 0.000 2.815 14 N HA -0.180 4.562 4.740 0.003 0.000 0.248 14 N C -0.971 174.703 175.510 0.274 0.000 1.110 14 N CA 1.042 54.233 53.050 0.235 0.000 0.699 14 N CB -0.952 37.689 38.487 0.257 0.000 1.040 14 N HN 0.772 nan 8.380 nan 0.000 0.555 15 T N -2.976 111.674 114.554 0.159 0.000 2.910 15 T HA 0.719 5.071 4.350 0.003 0.000 0.287 15 T C -0.613 174.105 174.700 0.029 0.000 1.050 15 T CA -0.742 61.383 62.100 0.042 0.000 1.011 15 T CB 3.145 71.964 68.868 -0.082 0.000 1.195 15 T HN 0.240 nan 8.240 nan 0.000 0.540 16 Q N 0.097 119.893 119.800 -0.007 0.000 2.594 16 Q HA 0.437 4.779 4.340 0.003 0.000 0.278 16 Q C -2.076 173.877 176.000 -0.077 0.000 0.961 16 Q CA -0.898 54.876 55.803 -0.049 0.000 0.844 16 Q CB 2.033 30.740 28.738 -0.052 0.000 1.475 16 Q HN 0.679 nan 8.270 nan 0.000 0.389 17 I N 3.120 123.604 120.570 -0.143 0.000 2.353 17 I HA 0.319 4.491 4.170 0.003 0.000 0.293 17 I C -0.961 175.017 176.117 -0.232 0.000 0.992 17 I CA -0.312 60.913 61.300 -0.124 0.000 1.268 17 I CB 0.779 38.720 38.000 -0.098 0.000 1.387 17 I HN 0.639 nan 8.210 nan 0.000 0.478 18 Y N 3.761 124.007 120.300 -0.090 0.000 2.328 18 Y HA 0.264 4.815 4.550 0.002 0.000 0.337 18 Y C 0.650 176.469 175.900 -0.134 0.000 0.966 18 Y CA -0.431 57.619 58.100 -0.084 0.000 1.136 18 Y CB 1.698 40.103 38.460 -0.093 0.000 1.170 18 Y HN 0.403 nan 8.280 nan 0.000 0.470 19 T N 5.548 120.102 114.554 0.000 0.000 2.728 19 T HA 0.248 4.600 4.350 0.003 0.000 0.296 19 T C 1.026 175.687 174.700 -0.064 0.000 0.940 19 T CA -0.260 61.815 62.100 -0.042 0.000 1.013 19 T CB 0.509 69.352 68.868 -0.042 0.000 0.912 19 T HN 0.467 nan 8.240 nan 0.000 0.484 20 I N 2.515 123.002 120.570 -0.139 0.000 2.726 20 I HA 0.137 4.308 4.170 0.003 0.000 0.243 20 I C 1.337 177.369 176.117 -0.140 0.000 1.082 20 I CA 0.418 61.569 61.300 -0.249 0.000 1.447 20 I CB -1.370 36.342 38.000 -0.480 0.000 1.250 20 I HN 0.696 nan 8.210 nan 0.000 0.453 21 N N 2.227 120.873 118.700 -0.089 0.000 2.714 21 N HA -0.226 4.515 4.740 0.003 0.000 0.253 21 N C -0.807 174.699 175.510 -0.008 0.000 1.024 21 N CA 0.790 53.819 53.050 -0.035 0.000 0.726 21 N CB -0.630 37.841 38.487 -0.027 0.000 0.908 21 N HN 0.558 nan 8.380 nan 0.000 0.542 22 D N -1.070 119.341 120.400 0.018 0.000 2.694 22 D HA 0.266 4.908 4.640 0.003 0.000 0.260 22 D C -1.105 175.312 176.300 0.196 0.000 1.250 22 D CA -0.613 53.444 54.000 0.094 0.000 0.763 22 D CB 0.825 41.692 40.800 0.111 0.000 1.311 22 D HN 0.353 nan 8.370 nan 0.000 0.420 23 K N 1.064 121.579 120.400 0.192 0.000 2.126 23 K HA 0.532 4.854 4.320 0.003 0.000 0.257 23 K C 0.177 176.944 176.600 0.278 0.000 1.007 23 K CA -0.655 55.744 56.287 0.187 0.000 0.928 23 K CB 0.931 33.476 32.500 0.075 0.000 1.013 23 K HN 0.357 nan 8.250 nan 0.000 0.473 24 I N 2.605 123.275 120.570 0.167 0.000 2.588 24 I HA -0.097 4.074 4.170 0.003 0.000 0.283 24 I C 1.152 177.313 176.117 0.074 0.000 1.119 24 I CA -0.295 60.967 61.300 -0.063 0.000 1.419 24 I CB 0.766 38.777 38.000 0.019 0.000 1.394 24 I HN 0.664 nan 8.210 nan 0.000 0.562 25 L N 5.966 127.161 121.223 -0.046 0.000 2.102 25 L HA 0.084 4.426 4.340 0.003 0.000 0.202 25 L C 0.889 177.838 176.870 0.132 0.000 1.076 25 L CA 1.267 56.155 54.840 0.080 0.000 0.761 25 L CB 0.032 42.117 42.059 0.044 0.000 0.921 25 L HN 0.768 nan 8.230 nan 0.000 0.444 26 S N -2.165 113.514 115.700 -0.035 0.000 2.564 26 S HA 0.496 4.967 4.470 0.003 0.000 0.274 26 S C -1.235 173.189 174.600 -0.293 0.000 1.124 26 S CA -0.607 57.504 58.200 -0.148 0.000 0.869 26 S CB 1.525 64.662 63.200 -0.105 0.000 1.105 26 S HN 0.171 nan 8.310 nan 0.000 0.472 27 Y N 0.713 120.625 120.300 -0.647 0.000 2.406 27 Y HA 0.670 5.221 4.550 0.003 0.000 0.340 27 Y C -1.138 174.556 175.900 -0.344 0.000 0.975 27 Y CA -0.210 57.558 58.100 -0.554 0.000 1.056 27 Y CB 2.224 40.143 38.460 -0.902 0.000 1.210 27 Y HN 0.857 nan 8.280 nan 0.000 0.448 28 T N 6.325 120.427 114.554 -0.754 0.000 2.881 28 T HA 0.317 4.668 4.350 0.003 0.000 0.290 28 T C -1.552 172.741 174.700 -0.679 0.000 1.000 28 T CA -0.776 61.000 62.100 -0.540 0.000 0.978 28 T CB 1.429 70.119 68.868 -0.296 0.000 0.997 28 T HN 0.701 nan 8.240 nan 0.000 0.443 29 E N 1.731 121.654 120.200 -0.462 0.000 2.293 29 E HA 0.622 4.974 4.350 0.003 0.000 0.270 29 E C -1.354 175.159 176.600 -0.145 0.000 0.879 29 E CA -0.642 55.571 56.400 -0.311 0.000 0.756 29 E CB 1.682 31.274 29.700 -0.180 0.000 1.208 29 E HN 0.553 nan 8.360 nan 0.000 0.428 30 S N 3.735 119.372 115.700 -0.105 0.000 2.547 30 S HA 0.393 4.864 4.470 0.003 0.000 0.281 30 S C -0.045 174.531 174.600 -0.040 0.000 1.118 30 S CA -0.655 57.505 58.200 -0.066 0.000 0.947 30 S CB 1.031 64.190 63.200 -0.069 0.000 1.053 30 S HN 0.658 nan 8.310 nan 0.000 0.482 31 M N 3.161 122.745 119.600 -0.026 0.000 2.412 31 M HA 0.608 5.090 4.480 0.003 0.000 0.315 31 M C 0.402 176.693 176.300 -0.015 0.000 1.092 31 M CA -0.577 54.714 55.300 -0.016 0.000 0.974 31 M CB 0.371 32.966 32.600 -0.007 0.000 1.437 31 M HN 0.504 nan 8.290 nan 0.000 0.524 32 A N 1.637 124.445 122.820 -0.020 0.000 2.462 32 A HA 0.581 4.902 4.320 0.003 0.000 0.243 32 A C 0.891 178.466 177.584 -0.015 0.000 1.076 32 A CA 0.048 52.074 52.037 -0.017 0.000 0.773 32 A CB -0.257 18.730 19.000 -0.022 0.000 1.010 32 A HN 0.621 nan 8.150 nan 0.000 0.493 33 G N 1.248 110.041 108.800 -0.012 0.000 2.150 33 G HA2 0.341 4.302 3.960 0.003 0.000 0.250 33 G HA3 0.341 4.302 3.960 0.003 0.000 0.250 33 G C 0.598 175.491 174.900 -0.010 0.000 1.179 33 G CA 0.351 45.445 45.100 -0.010 0.000 0.934 33 G HN 0.933 nan 8.290 nan 0.000 0.453 34 K N 0.643 121.038 120.400 -0.008 0.000 3.553 34 K HA -0.183 4.139 4.320 0.003 0.000 0.303 34 K C 0.941 177.535 176.600 -0.009 0.000 1.327 34 K CA 1.621 57.904 56.287 -0.008 0.000 0.983 34 K CB -1.063 31.433 32.500 -0.008 0.000 1.275 34 K HN 0.731 nan 8.250 nan 0.000 0.453 35 R N 1.131 121.623 120.500 -0.013 0.000 2.772 35 R HA 0.126 4.467 4.340 0.003 0.000 0.358 35 R C -0.883 175.403 176.300 -0.023 0.000 1.143 35 R CA -0.314 55.775 56.100 -0.018 0.000 1.153 35 R CB 0.587 30.873 30.300 -0.024 0.000 1.329 35 R HN 0.048 nan 8.270 nan 0.000 0.615 36 E N 2.752 122.942 120.200 -0.017 0.000 1.865 36 E HA 0.121 4.473 4.350 0.003 0.000 0.269 36 E C 0.286 176.872 176.600 -0.023 0.000 1.177 36 E CA 0.196 56.584 56.400 -0.020 0.000 0.932 36 E CB 0.365 30.058 29.700 -0.013 0.000 1.066 36 E HN 0.317 nan 8.360 nan 0.000 0.405 37 M N -1.082 118.495 119.600 -0.038 0.000 3.079 37 M HA 0.706 5.188 4.480 0.003 0.000 0.277 37 M C -1.280 174.969 176.300 -0.084 0.000 1.317 37 M CA -1.225 54.050 55.300 -0.042 0.000 0.793 37 M CB 1.492 34.073 32.600 -0.031 0.000 1.690 37 M HN -0.017 nan 8.290 nan 0.000 0.451 38 V N 1.297 121.156 119.914 -0.091 0.000 2.789 38 V HA 0.668 4.789 4.120 0.003 0.000 0.311 38 V C -1.043 174.960 176.094 -0.151 0.000 1.073 38 V CA -0.544 61.646 62.300 -0.183 0.000 0.921 38 V CB 2.358 34.094 31.823 -0.144 0.000 1.009 38 V HN 0.730 nan 8.190 nan 0.000 0.426 39 I N 5.417 125.844 120.570 -0.237 0.000 2.533 39 I HA 0.606 4.778 4.170 0.003 0.000 0.290 39 I C -0.605 175.397 176.117 -0.190 0.000 1.056 39 I CA -0.567 60.640 61.300 -0.155 0.000 1.057 39 I CB 1.916 39.828 38.000 -0.147 0.000 1.240 39 I HN 0.588 nan 8.210 nan 0.000 0.423 40 I N 1.547 122.064 120.570 -0.088 0.000 2.846 40 I HA 0.826 4.997 4.170 0.003 0.000 0.307 40 I C -0.590 175.434 176.117 -0.155 0.000 1.053 40 I CA -0.338 60.883 61.300 -0.131 0.000 1.050 40 I CB 2.431 40.376 38.000 -0.091 0.000 1.239 40 I HN 0.363 nan 8.210 nan 0.000 0.439 41 T N 2.698 117.070 114.554 -0.302 0.000 2.883 41 T HA 0.679 5.030 4.350 0.003 0.000 0.301 41 T C -1.117 173.306 174.700 -0.463 0.000 1.158 41 T CA -0.316 61.642 62.100 -0.238 0.000 1.007 41 T CB 1.554 70.347 68.868 -0.125 0.000 1.186 41 T HN 0.428 nan 8.240 nan 0.000 0.499 42 F N 0.402 120.405 119.950 0.088 0.000 2.631 42 F HA 0.545 5.073 4.527 0.002 0.000 0.328 42 F C 1.335 177.175 175.800 0.066 0.000 1.067 42 F CA -1.136 56.923 58.000 0.098 0.000 0.969 42 F CB 1.313 40.389 39.000 0.127 0.000 1.332 42 F HN 0.379 nan 8.300 nan 0.000 0.490 43 K N 0.467 121.033 120.400 0.277 0.000 2.113 43 K HA -0.146 4.175 4.320 0.003 0.000 0.208 43 K C 2.004 178.688 176.600 0.140 0.000 1.047 43 K CA 1.816 58.200 56.287 0.162 0.000 0.928 43 K CB -0.348 32.235 32.500 0.138 0.000 0.716 43 K HN 0.612 nan 8.250 nan 0.000 0.446 44 S N -1.461 114.342 115.700 0.173 0.000 2.500 44 S HA -0.031 4.440 4.470 0.003 0.000 0.239 44 S C 1.604 176.265 174.600 0.101 0.000 0.989 44 S CA 1.080 59.354 58.200 0.123 0.000 0.951 44 S CB -0.310 62.961 63.200 0.119 0.000 0.759 44 S HN 0.485 nan 8.310 nan 0.000 0.523 45 G N 0.372 109.239 108.800 0.113 0.000 2.213 45 G HA2 -0.210 3.752 3.960 0.003 0.000 0.236 45 G HA3 -0.210 3.752 3.960 0.003 0.000 0.236 45 G C -0.182 174.730 174.900 0.021 0.000 0.991 45 G CA 0.046 45.179 45.100 0.054 0.000 0.629 45 G HN 0.544 nan 8.290 nan 0.000 0.517 46 E N 1.359 121.597 120.200 0.064 0.000 2.414 46 E HA 0.405 4.757 4.350 0.003 0.000 0.263 46 E C -0.087 176.404 176.600 -0.182 0.000 1.000 46 E CA 0.724 57.060 56.400 -0.106 0.000 0.914 46 E CB 0.867 30.551 29.700 -0.027 0.000 0.948 46 E HN 0.254 nan 8.360 nan 0.000 0.444 47 T N 3.309 117.516 114.554 -0.578 0.000 2.848 47 T HA 0.596 4.948 4.350 0.003 0.000 0.285 47 T C -0.647 173.560 174.700 -0.821 0.000 0.995 47 T CA -0.514 61.310 62.100 -0.460 0.000 0.970 47 T CB 0.378 69.090 68.868 -0.260 0.000 0.976 47 T HN 0.196 nan 8.240 nan 0.000 0.441 48 F N 1.458 121.402 119.950 -0.011 0.000 2.603 48 F HA 0.619 5.148 4.527 0.002 0.000 0.317 48 F C 0.103 175.897 175.800 -0.010 0.000 1.066 48 F CA -1.143 56.855 58.000 -0.003 0.000 0.941 48 F CB 2.045 41.065 39.000 0.034 0.000 1.291 48 F HN 0.489 nan 8.300 nan 0.000 0.472 49 Q N -0.165 119.752 119.800 0.194 0.000 2.451 49 Q HA 0.840 5.182 4.340 0.003 0.000 0.281 49 Q C -2.060 174.018 176.000 0.130 0.000 1.099 49 Q CA -1.169 54.696 55.803 0.103 0.000 0.806 49 Q CB 2.617 31.390 28.738 0.058 0.000 1.419 49 Q HN 0.422 nan 8.270 nan 0.000 0.427 50 V N 2.032 121.994 119.914 0.079 0.000 2.334 50 V HA 0.209 4.331 4.120 0.003 0.000 0.281 50 V C -0.197 175.936 176.094 0.065 0.000 1.016 50 V CA -0.543 61.809 62.300 0.086 0.000 0.832 50 V CB 1.028 32.882 31.823 0.052 0.000 0.999 50 V HN 0.765 nan 8.190 nan 0.000 0.439 51 E N 2.521 122.782 120.200 0.101 0.000 2.438 51 E HA 0.129 4.480 4.350 0.003 0.000 0.261 51 E C -0.361 176.276 176.600 0.062 0.000 1.103 51 E CA -0.254 56.202 56.400 0.093 0.000 0.959 51 E CB 0.944 30.736 29.700 0.153 0.000 0.958 51 E HN 0.455 nan 8.360 nan 0.000 0.447 52 V N 3.799 123.747 119.914 0.058 0.000 2.572 52 V HA 0.058 4.180 4.120 0.003 0.000 0.291 52 V C -2.020 174.124 176.094 0.084 0.000 1.039 52 V CA -1.346 60.977 62.300 0.038 0.000 1.055 52 V CB 0.413 32.251 31.823 0.025 0.000 0.969 52 V HN 0.600 nan 8.190 nan 0.000 0.482 53 P HA 0.336 nan 4.420 nan 0.000 0.265 53 P C 0.248 177.660 177.300 0.185 0.000 1.193 53 P CA 0.600 63.737 63.100 0.062 0.000 0.765 53 P CB 0.605 32.291 31.700 -0.024 0.000 0.823 54 G N 0.312 109.339 108.800 0.379 0.000 2.706 54 G HA2 0.337 4.299 3.960 0.003 0.000 0.307 54 G HA3 0.337 4.299 3.960 0.003 0.000 0.307 54 G C 0.817 175.742 174.900 0.042 0.000 1.307 54 G CA -0.038 45.135 45.100 0.122 0.000 0.790 54 G HN 0.321 nan 8.290 nan 0.000 0.503 55 S N -0.368 115.313 115.700 -0.032 0.000 2.400 55 S HA -0.230 4.241 4.470 0.003 0.000 0.232 55 S C 1.990 176.521 174.600 -0.116 0.000 1.025 55 S CA 2.045 60.214 58.200 -0.052 0.000 0.993 55 S CB -0.479 62.690 63.200 -0.052 0.000 0.808 55 S HN 0.786 nan 8.310 nan 0.000 0.478 56 Q N 0.893 120.547 119.800 -0.243 0.000 2.500 56 Q HA -0.022 4.319 4.340 0.003 0.000 0.213 56 Q C -0.337 175.381 176.000 -0.470 0.000 0.974 56 Q CA 0.817 56.390 55.803 -0.383 0.000 0.918 56 Q CB -0.585 27.829 28.738 -0.539 0.000 0.980 56 Q HN 0.763 nan 8.270 nan 0.000 0.505 57 H N 0.207 119.236 119.070 -0.069 0.000 2.466 57 H HA 0.407 4.965 4.556 0.003 0.000 0.338 57 H C -0.974 174.344 175.328 -0.016 0.000 1.091 57 H CA -1.078 54.943 56.048 -0.045 0.000 1.207 57 H CB 1.632 31.373 29.762 -0.036 0.000 1.466 57 H HN 0.088 nan 8.280 nan 0.000 0.493 58 I N 2.092 122.739 120.570 0.128 0.000 2.612 58 I HA -0.019 4.152 4.170 0.003 0.000 0.295 58 I C 1.032 177.198 176.117 0.082 0.000 1.011 58 I CA -0.142 61.207 61.300 0.082 0.000 1.326 58 I CB 0.846 38.888 38.000 0.071 0.000 1.427 58 I HN 0.706 nan 8.210 nan 0.000 0.537 59 D N 3.063 123.496 120.400 0.056 0.000 2.203 59 D HA -0.221 4.421 4.640 0.003 0.000 0.199 59 D C 1.883 178.206 176.300 0.038 0.000 0.997 59 D CA 1.865 55.890 54.000 0.042 0.000 0.863 59 D CB -0.049 40.769 40.800 0.031 0.000 0.928 59 D HN 0.751 nan 8.370 nan 0.000 0.458 60 S N 0.386 116.114 115.700 0.047 0.000 2.406 60 S HA -0.153 4.319 4.470 0.003 0.000 0.228 60 S C 1.912 176.538 174.600 0.043 0.000 1.020 60 S CA 0.562 58.788 58.200 0.044 0.000 0.965 60 S CB -0.235 62.997 63.200 0.052 0.000 0.798 60 S HN 0.264 nan 8.310 nan 0.000 0.488 61 Q N 1.077 120.910 119.800 0.055 0.000 2.172 61 Q HA 0.019 4.360 4.340 0.003 0.000 0.200 61 Q C 2.040 178.025 176.000 -0.025 0.000 0.964 61 Q CA 1.006 56.834 55.803 0.040 0.000 0.855 61 Q CB -0.168 28.626 28.738 0.093 0.000 0.918 61 Q HN 0.603 nan 8.270 nan 0.000 0.444 62 K N 0.887 121.273 120.400 -0.024 0.000 2.059 62 K HA -0.205 4.116 4.320 0.003 0.000 0.212 62 K C 1.920 178.499 176.600 -0.036 0.000 1.050 62 K CA 1.585 57.843 56.287 -0.048 0.000 0.927 62 K CB -0.022 32.469 32.500 -0.016 0.000 0.714 62 K HN 0.105 nan 8.250 nan 0.000 0.447 63 K N 0.115 120.508 120.400 -0.012 0.000 2.103 63 K HA -0.031 4.291 4.320 0.003 0.000 0.204 63 K C 2.265 178.861 176.600 -0.005 0.000 1.052 63 K CA 1.121 57.405 56.287 -0.005 0.000 0.945 63 K CB -0.100 32.403 32.500 0.005 0.000 0.722 63 K HN 0.136 nan 8.250 nan 0.000 0.443 64 A N 1.683 124.501 122.820 -0.003 0.000 1.969 64 A HA -0.090 4.231 4.320 0.003 0.000 0.218 64 A C 2.107 179.687 177.584 -0.008 0.000 1.169 64 A CA 1.002 53.041 52.037 0.003 0.000 0.635 64 A CB -0.528 18.483 19.000 0.018 0.000 0.810 64 A HN 0.152 nan 8.150 nan 0.000 0.445 65 I N -0.279 120.268 120.570 -0.038 0.000 2.179 65 I HA -0.206 3.965 4.170 0.003 0.000 0.242 65 I C 2.348 178.452 176.117 -0.023 0.000 1.088 65 I CA 1.199 62.466 61.300 -0.055 0.000 1.357 65 I CB -0.311 37.604 38.000 -0.141 0.000 1.051 65 I HN 0.269 nan 8.210 nan 0.000 0.409 66 E N 0.561 120.749 120.200 -0.020 0.000 2.110 66 E HA -0.234 4.117 4.350 0.003 0.000 0.193 66 E C 2.120 178.726 176.600 0.010 0.000 0.988 66 E CA 0.966 57.365 56.400 -0.003 0.000 0.804 66 E CB -0.410 29.288 29.700 -0.004 0.000 0.745 66 E HN 0.453 nan 8.360 nan 0.000 0.458 67 R N 0.267 120.772 120.500 0.008 0.000 2.066 67 R HA -0.117 4.224 4.340 0.003 0.000 0.232 67 R C 2.349 178.661 176.300 0.020 0.000 1.131 67 R CA 1.588 57.696 56.100 0.013 0.000 0.955 67 R CB -0.216 30.090 30.300 0.010 0.000 0.851 67 R HN 0.067 nan 8.270 nan 0.000 0.432 68 M N 1.370 120.983 119.600 0.020 0.000 2.108 68 M HA -0.165 4.317 4.480 0.003 0.000 0.261 68 M C 1.676 178.006 176.300 0.050 0.000 1.066 68 M CA 1.873 57.191 55.300 0.030 0.000 1.107 68 M CB -0.064 32.554 32.600 0.030 0.000 1.356 68 M HN 0.035 nan 8.290 nan 0.000 0.406 69 K N -0.240 120.191 120.400 0.051 0.000 2.097 69 K HA -0.159 4.162 4.320 0.003 0.000 0.206 69 K C 1.652 178.307 176.600 0.092 0.000 1.049 69 K CA 1.531 57.867 56.287 0.082 0.000 0.933 69 K CB -0.371 32.168 32.500 0.064 0.000 0.717 69 K HN 0.403 nan 8.250 nan 0.000 0.442 70 D N 0.162 120.596 120.400 0.056 0.000 2.097 70 D HA -0.120 4.522 4.640 0.003 0.000 0.195 70 D C 1.880 178.200 176.300 0.033 0.000 0.989 70 D CA 1.364 55.388 54.000 0.040 0.000 0.827 70 D CB -0.488 40.326 40.800 0.023 0.000 0.966 70 D HN 0.119 nan 8.370 nan 0.000 0.456 71 T N 1.221 115.796 114.554 0.035 0.000 2.720 71 T HA -0.098 4.253 4.350 0.003 0.000 0.268 71 T C 2.218 176.944 174.700 0.044 0.000 1.037 71 T CA 0.655 62.773 62.100 0.030 0.000 1.144 71 T CB -0.303 68.582 68.868 0.028 0.000 0.864 71 T HN 0.123 nan 8.240 nan 0.000 0.444 72 L N 0.362 121.631 121.223 0.077 0.000 2.093 72 L HA -0.046 4.296 4.340 0.003 0.000 0.208 72 L C 2.842 179.759 176.870 0.080 0.000 1.085 72 L CA 1.251 56.162 54.840 0.118 0.000 0.755 72 L CB -0.476 41.691 42.059 0.181 0.000 0.904 72 L HN 0.167 nan 8.230 nan 0.000 0.435 73 R N 0.890 121.401 120.500 0.018 0.000 2.073 73 R HA -0.174 4.167 4.340 0.003 0.000 0.234 73 R C 2.312 178.530 176.300 -0.137 0.000 1.134 73 R CA 1.634 57.590 56.100 -0.239 0.000 0.952 73 R CB -0.275 29.926 30.300 -0.165 0.000 0.850 73 R HN 0.253 nan 8.270 nan 0.000 0.433 74 I N 0.337 120.873 120.570 -0.057 0.000 2.163 74 I HA -0.278 3.893 4.170 0.003 0.000 0.243 74 I C 2.152 178.244 176.117 -0.042 0.000 1.085 74 I CA 1.792 63.065 61.300 -0.046 0.000 1.347 74 I CB -0.496 37.490 38.000 -0.023 0.000 1.044 74 I HN 0.285 nan 8.210 nan 0.000 0.408 75 T N -0.025 114.524 114.554 -0.008 0.000 2.720 75 T HA -0.261 4.090 4.350 0.003 0.000 0.268 75 T C 1.757 176.449 174.700 -0.012 0.000 1.037 75 T CA 1.698 63.802 62.100 0.006 0.000 1.144 75 T CB -0.502 68.396 68.868 0.051 0.000 0.864 75 T HN 0.356 nan 8.240 nan 0.000 0.444 76 Y N 1.886 122.132 120.300 -0.090 0.000 2.114 76 Y HA -0.055 4.497 4.550 0.002 0.000 0.284 76 Y C 2.039 177.872 175.900 -0.112 0.000 1.143 76 Y CA 1.101 59.135 58.100 -0.109 0.000 1.135 76 Y CB -0.655 37.691 38.460 -0.191 0.000 0.980 76 Y HN 0.099 nan 8.280 nan 0.000 0.499 77 L N -0.232 120.826 121.223 -0.276 0.000 2.187 77 L HA -0.204 4.138 4.340 0.003 0.000 0.213 77 L C 2.064 178.782 176.870 -0.253 0.000 1.100 77 L CA 1.962 56.630 54.840 -0.286 0.000 0.765 77 L CB -0.850 41.135 42.059 -0.123 0.000 0.904 77 L HN 0.450 nan 8.230 nan 0.000 0.437 78 T N -4.969 109.471 114.554 -0.190 0.000 3.069 78 T HA 0.122 4.473 4.350 0.003 0.000 0.252 78 T C 0.572 175.192 174.700 -0.134 0.000 1.053 78 T CA -0.297 61.723 62.100 -0.134 0.000 0.964 78 T CB 0.078 68.898 68.868 -0.080 0.000 1.005 78 T HN 0.350 nan 8.240 nan 0.000 0.532 79 E N 1.153 121.239 120.200 -0.189 0.000 2.476 79 E HA -0.146 4.205 4.350 0.003 0.000 0.251 79 E C -0.821 175.745 176.600 -0.057 0.000 1.130 79 E CA 0.408 56.725 56.400 -0.138 0.000 0.736 79 E CB -2.287 27.334 29.700 -0.131 0.000 1.298 79 E HN 0.546 nan 8.360 nan 0.000 0.400 80 T N 1.245 115.776 114.554 -0.039 0.000 2.851 80 T HA 0.166 4.518 4.350 0.003 0.000 0.298 80 T C 0.508 175.225 174.700 0.028 0.000 0.977 80 T CA -0.297 61.799 62.100 -0.007 0.000 1.126 80 T CB 0.903 69.769 68.868 -0.005 0.000 0.916 80 T HN 0.068 nan 8.240 nan 0.000 0.529 81 K N 2.811 123.229 120.400 0.030 0.000 2.401 81 K HA 0.281 4.603 4.320 0.003 0.000 0.278 81 K C -0.118 176.513 176.600 0.050 0.000 1.018 81 K CA -0.034 56.282 56.287 0.049 0.000 0.981 81 K CB 0.572 33.089 32.500 0.029 0.000 0.933 81 K HN 0.518 nan 8.250 nan 0.000 0.477 82 I N 2.272 122.887 120.570 0.076 0.000 2.359 82 I HA -0.007 4.165 4.170 0.003 0.000 0.294 82 I C 0.965 177.077 176.117 -0.008 0.000 0.987 82 I CA -0.205 61.126 61.300 0.051 0.000 1.225 82 I CB 1.645 39.715 38.000 0.116 0.000 1.366 82 I HN 0.736 nan 8.210 nan 0.000 0.466 83 D N 5.135 125.521 120.400 -0.024 0.000 2.232 83 D HA 0.076 4.718 4.640 0.003 0.000 0.220 83 D C 0.149 176.408 176.300 -0.069 0.000 0.982 83 D CA 1.545 55.521 54.000 -0.040 0.000 0.892 83 D CB 0.549 41.331 40.800 -0.029 0.000 1.040 83 D HN 0.393 nan 8.370 nan 0.000 0.463 84 K N -0.599 119.758 120.400 -0.072 0.000 2.480 84 K HA 0.587 4.909 4.320 0.003 0.000 0.258 84 K C -1.191 175.342 176.600 -0.112 0.000 0.990 84 K CA -0.795 55.439 56.287 -0.088 0.000 0.857 84 K CB 2.619 35.079 32.500 -0.067 0.000 1.384 84 K HN -0.005 nan 8.250 nan 0.000 0.446 85 L N 1.014 122.157 121.223 -0.132 0.000 2.408 85 L HA 0.463 4.805 4.340 0.003 0.000 0.268 85 L C -1.067 175.732 176.870 -0.118 0.000 0.986 85 L CA -1.039 53.692 54.840 -0.182 0.000 0.820 85 L CB 2.100 43.919 42.059 -0.399 0.000 1.303 85 L HN 0.706 nan 8.230 nan 0.000 0.411 86 c N 5.093 123.602 118.600 -0.153 0.000 2.251 86 c HA 0.762 5.334 4.570 0.003 0.000 0.323 86 c C -0.004 173.946 174.090 -0.233 0.000 1.241 86 c CA -0.451 55.776 56.329 -0.171 0.000 1.601 86 c CB -0.010 42.368 42.510 -0.219 0.000 2.251 86 c HN 0.575 nan 8.230 nan 0.000 0.488 87 V N 4.255 124.105 119.914 -0.107 0.000 2.864 87 V HA 0.709 4.830 4.120 0.003 0.000 0.314 87 V C -0.732 175.352 176.094 -0.016 0.000 1.073 87 V CA -0.860 61.420 62.300 -0.032 0.000 0.956 87 V CB 1.701 33.675 31.823 0.252 0.000 1.023 87 V HN 0.888 nan 8.190 nan 0.000 0.435 88 W N 3.754 125.120 121.300 0.111 0.000 2.335 88 W HA 0.329 4.989 4.660 0.001 0.000 0.306 88 W C 0.600 177.195 176.519 0.126 0.000 1.216 88 W CA -0.221 57.180 57.345 0.094 0.000 1.237 88 W CB 1.278 30.773 29.460 0.059 0.000 1.243 88 W HN 1.010 nan 8.180 nan 0.000 0.493 89 N N 1.329 120.222 118.700 0.322 0.000 2.383 89 N HA -0.160 4.581 4.740 0.003 0.000 0.192 89 N C 0.384 176.004 175.510 0.185 0.000 1.141 89 N CA 0.224 53.423 53.050 0.248 0.000 0.851 89 N CB -0.451 38.162 38.487 0.210 0.000 0.976 89 N HN 0.261 nan 8.380 nan 0.000 0.465 90 N N 0.209 119.022 118.700 0.187 0.000 2.327 90 N HA 0.058 4.800 4.740 0.003 0.000 0.231 90 N C -0.563 174.993 175.510 0.078 0.000 1.130 90 N CA -0.016 53.101 53.050 0.111 0.000 0.845 90 N CB 0.313 38.854 38.487 0.089 0.000 1.073 90 N HN -0.005 nan 8.380 nan 0.000 0.496 91 K N -0.387 120.074 120.400 0.101 0.000 2.482 91 K HA 0.444 4.765 4.320 0.003 0.000 0.257 91 K C -1.035 175.601 176.600 0.061 0.000 0.969 91 K CA -0.426 55.901 56.287 0.067 0.000 0.842 91 K CB 2.059 34.609 32.500 0.083 0.000 1.359 91 K HN -0.105 nan 8.250 nan 0.000 0.441 92 T N 3.186 117.758 114.554 0.030 0.000 2.906 92 T HA 0.401 4.753 4.350 0.003 0.000 0.302 92 T C -2.358 172.338 174.700 -0.006 0.000 1.002 92 T CA -1.185 60.919 62.100 0.007 0.000 0.988 92 T CB 1.507 70.374 68.868 -0.002 0.000 0.972 92 T HN 0.251 nan 8.240 nan 0.000 0.447 93 P HA 0.223 nan 4.420 nan 0.000 0.273 93 P C 0.034 177.349 177.300 0.025 0.000 1.250 93 P CA -0.618 62.453 63.100 -0.048 0.000 0.793 93 P CB 0.457 32.102 31.700 -0.090 0.000 1.011 94 N N -0.513 118.203 118.700 0.026 0.000 2.407 94 N HA 0.092 4.833 4.740 0.003 0.000 0.250 94 N C -0.042 175.641 175.510 0.289 0.000 1.236 94 N CA 0.172 53.336 53.050 0.191 0.000 0.879 94 N CB 0.206 38.848 38.487 0.258 0.000 1.088 94 N HN 0.269 nan 8.380 nan 0.000 0.450 95 S N 2.051 117.955 115.700 0.340 0.000 2.537 95 S HA 0.316 4.788 4.470 0.003 0.000 0.275 95 S C 0.006 174.848 174.600 0.404 0.000 1.272 95 S CA -0.760 57.675 58.200 0.392 0.000 1.050 95 S CB 0.298 63.772 63.200 0.457 0.000 0.961 95 S HN 0.299 nan 8.310 nan 0.000 0.496 96 I N 4.352 125.093 120.570 0.285 0.000 2.416 96 I HA 0.231 4.402 4.170 0.003 0.000 0.288 96 I C 1.027 177.168 176.117 0.040 0.000 1.051 96 I CA -0.227 61.135 61.300 0.103 0.000 1.375 96 I CB 1.272 39.306 38.000 0.056 0.000 1.407 96 I HN 0.841 nan 8.210 nan 0.000 0.516 97 A N 5.348 127.980 122.820 -0.313 0.000 2.055 97 A HA 0.733 5.054 4.320 0.003 0.000 0.205 97 A C 0.722 178.119 177.584 -0.311 0.000 1.235 97 A CA 0.568 52.246 52.037 -0.598 0.000 0.822 97 A CB 0.371 18.469 19.000 -1.503 0.000 0.903 97 A HN 0.739 nan 8.150 nan 0.000 0.473 98 A N -0.911 121.762 122.820 -0.244 0.000 2.604 98 A HA 0.676 4.997 4.320 0.003 0.000 0.295 98 A C -1.317 176.195 177.584 -0.120 0.000 1.067 98 A CA -0.222 51.725 52.037 -0.150 0.000 0.683 98 A CB 0.669 19.579 19.000 -0.150 0.000 1.281 98 A HN 0.749 nan 8.150 nan 0.000 0.407 99 I N 0.876 121.400 120.570 -0.077 0.000 2.769 99 I HA 0.769 4.940 4.170 0.003 0.000 0.298 99 I C -0.472 175.618 176.117 -0.044 0.000 1.128 99 I CA -0.343 60.920 61.300 -0.062 0.000 1.031 99 I CB 2.322 40.303 38.000 -0.032 0.000 1.235 99 I HN 0.989 nan 8.210 nan 0.000 0.423 100 S N 6.664 122.339 115.700 -0.042 0.000 2.549 100 S HA 0.794 5.265 4.470 0.003 0.000 0.280 100 S C -0.972 173.616 174.600 -0.020 0.000 1.109 100 S CA -0.859 57.323 58.200 -0.030 0.000 0.905 100 S CB 1.985 65.164 63.200 -0.034 0.000 1.081 100 S HN 0.642 nan 8.310 nan 0.000 0.477 101 M N 1.966 121.558 119.600 -0.012 0.000 2.572 101 M HA 0.604 5.085 4.480 0.003 0.000 0.299 101 M C -0.801 175.495 176.300 -0.007 0.000 1.205 101 M CA -0.469 54.828 55.300 -0.005 0.000 0.876 101 M CB 2.776 35.378 32.600 0.003 0.000 1.728 101 M HN 0.820 nan 8.290 nan 0.000 0.458 102 K N 1.791 122.188 120.400 -0.006 0.000 2.498 102 K HA 0.622 4.944 4.320 0.003 0.000 0.254 102 K C -1.337 175.260 176.600 -0.005 0.000 0.933 102 K CA -0.477 55.806 56.287 -0.007 0.000 0.806 102 K CB 1.375 33.869 32.500 -0.010 0.000 1.301 102 K HN 0.888 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667