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 2ehw_1_C DATA FIRST_RESID 2 DATA SEQUENCE ACHELSALRI AIGELLEKEA HDLLHEREEL APVLGQRPEL KRLAEAKTLP DATA SEQUENCE ALEEALREAL LHLEERAAQE PEEPYWRGLL LAVEAXEGRL KALRAEAEAL DATA SEQUENCE YQDLDALHGR LHRLFP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.535 177.584 -0.081 0.000 1.274 2 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 2 A CB 0.000 18.806 19.000 -0.323 0.000 0.831 3 C N -0.071 119.162 119.300 -0.111 0.000 2.717 3 C HA 0.654 5.114 4.460 0.000 0.000 0.306 3 C C 1.034 175.992 174.990 -0.053 0.000 1.225 3 C CA -0.646 58.372 59.018 0.000 0.000 1.658 3 C CB -1.906 25.884 27.740 0.083 0.000 1.714 3 C HN 0.803 nan 8.230 nan 0.000 0.463 4 H N 1.117 120.271 119.070 0.139 0.000 2.421 4 H HA -0.100 4.456 4.556 0.000 0.000 0.298 4 H C 1.577 176.944 175.328 0.066 0.000 1.087 4 H CA 2.118 58.218 56.048 0.087 0.000 1.330 4 H CB 0.042 29.847 29.762 0.071 0.000 1.388 4 H HN 0.635 nan 8.280 nan 0.000 0.526 5 E N 0.773 121.070 120.200 0.162 0.000 2.077 5 E HA -0.087 4.263 4.350 0.000 0.000 0.193 5 E C 2.562 179.205 176.600 0.073 0.000 0.989 5 E CA 0.474 56.937 56.400 0.104 0.000 0.800 5 E CB -0.293 29.458 29.700 0.085 0.000 0.746 5 E HN 0.341 nan 8.360 nan 0.000 0.452 6 L N 0.250 121.510 121.223 0.062 0.000 2.027 6 L HA -0.177 4.163 4.340 0.000 0.000 0.206 6 L C 2.327 179.226 176.870 0.048 0.000 1.074 6 L CA 1.158 56.025 54.840 0.044 0.000 0.745 6 L CB -0.389 41.691 42.059 0.035 0.000 0.898 6 L HN 0.109 nan 8.230 nan 0.000 0.433 7 S N 0.137 115.876 115.700 0.064 0.000 2.359 7 S HA -0.235 4.235 4.470 0.000 0.000 0.224 7 S C 2.171 176.807 174.600 0.060 0.000 1.035 7 S CA 1.378 59.618 58.200 0.068 0.000 1.018 7 S CB -0.416 62.843 63.200 0.098 0.000 0.876 7 S HN 0.515 nan 8.310 nan 0.000 0.448 8 A N 1.303 124.164 122.820 0.068 0.000 1.902 8 A HA -0.032 4.288 4.320 0.000 0.000 0.217 8 A C 2.136 179.741 177.584 0.034 0.000 1.181 8 A CA 1.398 53.465 52.037 0.049 0.000 0.623 8 A CB -0.731 18.299 19.000 0.050 0.000 0.818 8 A HN 0.402 nan 8.150 nan 0.000 0.443 9 L N -0.090 121.153 121.223 0.034 0.000 2.083 9 L HA -0.091 4.249 4.340 0.000 0.000 0.209 9 L C 2.412 179.292 176.870 0.018 0.000 1.083 9 L CA 2.371 57.225 54.840 0.023 0.000 0.752 9 L CB -0.656 41.417 42.059 0.023 0.000 0.899 9 L HN 0.481 nan 8.230 nan 0.000 0.433 10 R N -0.552 119.960 120.500 0.020 0.000 2.092 10 R HA -0.120 4.221 4.340 0.000 0.000 0.231 10 R C 2.284 178.589 176.300 0.009 0.000 1.119 10 R CA 1.739 57.846 56.100 0.012 0.000 0.970 10 R CB -0.307 30.001 30.300 0.014 0.000 0.864 10 R HN 0.465 nan 8.270 nan 0.000 0.440 11 I N 0.600 121.179 120.570 0.015 0.000 2.179 11 I HA -0.234 3.936 4.170 0.000 0.000 0.242 11 I C 2.552 178.673 176.117 0.006 0.000 1.088 11 I CA 1.263 62.569 61.300 0.011 0.000 1.357 11 I CB -0.412 37.599 38.000 0.019 0.000 1.051 11 I HN 0.293 nan 8.210 nan 0.000 0.409 12 A N 1.077 123.902 122.820 0.008 0.000 1.883 12 A HA -0.193 4.127 4.320 0.000 0.000 0.217 12 A C 2.286 179.871 177.584 0.002 0.000 1.186 12 A CA 1.654 53.694 52.037 0.005 0.000 0.624 12 A CB -0.887 18.117 19.000 0.006 0.000 0.822 12 A HN 0.398 nan 8.150 nan 0.000 0.444 13 I N -0.375 120.196 120.570 0.002 0.000 2.394 13 I HA -0.160 4.010 4.170 0.000 0.000 0.251 13 I C 2.626 178.740 176.117 -0.005 0.000 1.136 13 I CA 0.884 62.184 61.300 -0.001 0.000 1.425 13 I CB -0.495 37.505 38.000 -0.000 0.000 1.079 13 I HN 0.406 nan 8.210 nan 0.000 0.425 14 G N 0.400 109.196 108.800 -0.006 0.000 2.418 14 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 14 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 14 G C 1.549 176.442 174.900 -0.011 0.000 1.158 14 G CA 0.449 45.541 45.100 -0.013 0.000 0.771 14 G HN 0.268 nan 8.290 nan 0.000 0.545 15 E N 0.012 120.209 120.200 -0.005 0.000 2.150 15 E HA -0.069 4.281 4.350 0.000 0.000 0.193 15 E C 2.440 179.038 176.600 -0.002 0.000 0.985 15 E CA 0.447 56.846 56.400 -0.003 0.000 0.814 15 E CB -0.281 29.419 29.700 -0.000 0.000 0.752 15 E HN 0.392 nan 8.360 nan 0.000 0.466 16 L N 0.357 121.579 121.223 -0.003 0.000 2.141 16 L HA -0.059 4.281 4.340 0.000 0.000 0.209 16 L C 1.898 178.766 176.870 -0.002 0.000 1.094 16 L CA 1.273 56.111 54.840 -0.002 0.000 0.763 16 L CB -0.177 41.881 42.059 -0.002 0.000 0.908 16 L HN 0.029 nan 8.230 nan 0.000 0.437 17 L N -0.737 120.484 121.223 -0.004 0.000 2.611 17 L HA 0.111 4.451 4.340 0.000 0.000 0.229 17 L C 0.866 177.733 176.870 -0.006 0.000 1.137 17 L CA 0.190 55.027 54.840 -0.005 0.000 0.901 17 L CB -0.343 41.711 42.059 -0.008 0.000 1.098 17 L HN 0.346 nan 8.230 nan 0.000 0.456 18 E N 0.933 121.131 120.200 -0.005 0.000 2.586 18 E HA -0.187 4.163 4.350 0.000 0.000 0.259 18 E C -0.263 176.332 176.600 -0.009 0.000 1.107 18 E CA 0.140 56.539 56.400 -0.003 0.000 0.754 18 E CB -0.253 29.448 29.700 0.002 0.000 1.335 18 E HN 0.193 nan 8.360 nan 0.000 0.411 19 K N 1.272 121.660 120.400 -0.019 0.000 2.382 19 K HA 0.092 4.412 4.320 0.000 0.000 0.275 19 K C 0.294 176.867 176.600 -0.044 0.000 1.009 19 K CA 0.258 56.521 56.287 -0.040 0.000 0.970 19 K CB 0.460 32.928 32.500 -0.053 0.000 0.934 19 K HN 0.251 nan 8.250 nan 0.000 0.479 20 E N 0.652 120.811 120.200 -0.069 0.000 2.398 20 E HA 0.011 4.361 4.350 0.000 0.000 0.263 20 E C 1.023 177.581 176.600 -0.070 0.000 1.046 20 E CA -0.110 56.265 56.400 -0.041 0.000 0.908 20 E CB 0.651 30.354 29.700 0.005 0.000 0.963 20 E HN 0.617 nan 8.360 nan 0.000 0.431 21 A N 2.929 125.761 122.820 0.020 0.000 2.032 21 A HA -0.257 4.063 4.320 0.000 0.000 0.221 21 A C 1.775 179.389 177.584 0.050 0.000 1.165 21 A CA 2.227 54.284 52.037 0.034 0.000 0.645 21 A CB -0.921 18.116 19.000 0.061 0.000 0.807 21 A HN 0.838 nan 8.150 nan 0.000 0.453 22 H N -2.078 117.006 119.070 0.023 0.000 2.502 22 H HA 0.082 4.638 4.556 0.000 0.000 0.283 22 H C 0.885 176.227 175.328 0.023 0.000 1.015 22 H CA 0.990 57.056 56.048 0.030 0.000 1.298 22 H CB -0.106 29.670 29.762 0.024 0.000 1.411 22 H HN 0.321 nan 8.280 nan 0.000 0.556 23 D N 0.594 120.690 120.400 -0.507 0.000 2.323 23 D HA 0.008 4.648 4.640 0.000 0.000 0.209 23 D C 1.371 177.586 176.300 -0.141 0.000 0.973 23 D CA 0.567 54.358 54.000 -0.347 0.000 0.874 23 D CB 0.429 41.017 40.800 -0.353 0.000 0.930 23 D HN 0.491 nan 8.370 nan 0.000 0.521 24 L N 0.200 121.377 121.223 -0.076 0.000 2.693 24 L HA 0.118 4.458 4.340 0.000 0.000 0.235 24 L C 1.868 178.771 176.870 0.055 0.000 1.127 24 L CA -0.176 54.658 54.840 -0.010 0.000 0.914 24 L CB 0.230 42.284 42.059 -0.008 0.000 1.193 24 L HN -0.062 nan 8.230 nan 0.000 0.502 25 L N 0.487 121.767 121.223 0.095 0.000 1.978 25 L HA -0.297 4.043 4.340 0.000 0.000 0.218 25 L C 2.545 179.534 176.870 0.199 0.000 1.075 25 L CA 2.258 57.193 54.840 0.159 0.000 0.767 25 L CB -0.540 41.653 42.059 0.225 0.000 0.890 25 L HN 0.245 nan 8.230 nan 0.000 0.434 26 H N -0.463 118.619 119.070 0.021 0.000 2.352 26 H HA -0.138 4.418 4.556 0.000 0.000 0.299 26 H C 2.202 177.547 175.328 0.029 0.000 1.097 26 H CA 1.682 57.745 56.048 0.024 0.000 1.311 26 H CB -0.306 29.468 29.762 0.019 0.000 1.377 26 H HN 0.446 nan 8.280 nan 0.000 0.504 27 E N 0.257 120.551 120.200 0.157 0.000 2.077 27 E HA -0.104 4.246 4.350 0.000 0.000 0.193 27 E C 2.307 178.957 176.600 0.084 0.000 0.989 27 E CA 0.930 57.390 56.400 0.101 0.000 0.800 27 E CB -0.023 29.718 29.700 0.068 0.000 0.746 27 E HN 0.342 nan 8.360 nan 0.000 0.452 28 R N 0.413 120.955 120.500 0.071 0.000 2.115 28 R HA -0.074 4.266 4.340 0.000 0.000 0.230 28 R C 2.077 178.401 176.300 0.040 0.000 1.111 28 R CA 1.174 57.304 56.100 0.050 0.000 0.976 28 R CB -0.090 30.235 30.300 0.042 0.000 0.870 28 R HN 0.292 nan 8.270 nan 0.000 0.445 29 E N 0.311 120.533 120.200 0.036 0.000 2.107 29 E HA -0.184 4.166 4.350 0.000 0.000 0.191 29 E C 1.777 178.392 176.600 0.026 0.000 0.982 29 E CA 0.640 57.045 56.400 0.009 0.000 0.809 29 E CB 0.050 29.726 29.700 -0.040 0.000 0.756 29 E HN 0.368 nan 8.360 nan 0.000 0.459 30 E N 0.835 121.069 120.200 0.057 0.000 2.204 30 E HA -0.138 4.212 4.350 0.000 0.000 0.194 30 E C 1.920 178.610 176.600 0.150 0.000 0.989 30 E CA 0.472 56.934 56.400 0.103 0.000 0.824 30 E CB 0.189 29.961 29.700 0.119 0.000 0.756 30 E HN 0.233 nan 8.360 nan 0.000 0.477 31 L N -0.190 121.092 121.223 0.099 0.000 2.298 31 L HA 0.113 4.453 4.340 0.000 0.000 0.209 31 L C 2.563 179.415 176.870 -0.028 0.000 1.084 31 L CA 0.504 55.371 54.840 0.044 0.000 0.816 31 L CB -0.234 41.853 42.059 0.047 0.000 0.967 31 L HN 0.122 nan 8.230 nan 0.000 0.460 32 A N 1.573 124.389 122.820 -0.007 0.000 1.915 32 A HA -0.207 4.113 4.320 0.000 0.000 0.220 32 A C 0.114 177.675 177.584 -0.039 0.000 1.198 32 A CA 2.330 54.355 52.037 -0.020 0.000 0.647 32 A CB -1.979 17.016 19.000 -0.007 0.000 0.825 32 A HN 0.344 nan 8.150 nan 0.000 0.456 33 P HA -0.065 nan 4.420 nan 0.000 0.221 33 P C 1.260 178.505 177.300 -0.092 0.000 1.150 33 P CA 1.895 64.966 63.100 -0.048 0.000 0.800 33 P CB -0.313 31.375 31.700 -0.020 0.000 0.787 34 V N -4.449 115.364 119.914 -0.170 0.000 3.650 34 V HA 0.083 4.203 4.120 0.000 0.000 0.271 34 V C 2.350 178.340 176.094 -0.173 0.000 1.281 34 V CA 0.273 62.432 62.300 -0.235 0.000 1.120 34 V CB -1.268 30.232 31.823 -0.539 0.000 0.856 34 V HN -0.112 nan 8.190 nan 0.000 0.443 35 L N 1.679 122.827 121.223 -0.124 0.000 2.079 35 L HA -0.001 4.339 4.340 0.000 0.000 0.210 35 L C 2.785 179.610 176.870 -0.076 0.000 1.081 35 L CA 1.948 56.734 54.840 -0.090 0.000 0.752 35 L CB -1.097 40.927 42.059 -0.059 0.000 0.896 35 L HN 0.502 nan 8.230 nan 0.000 0.433 36 G N -1.124 107.636 108.800 -0.066 0.000 2.408 36 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 36 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 36 G C 1.556 176.419 174.900 -0.060 0.000 1.150 36 G CA 0.601 45.669 45.100 -0.053 0.000 0.776 36 G HN 0.359 nan 8.290 nan 0.000 0.542 37 Q N -0.267 119.488 119.800 -0.074 0.000 2.245 37 Q HA 0.183 4.523 4.340 0.000 0.000 0.201 37 Q C 1.260 177.197 176.000 -0.106 0.000 0.955 37 Q CA 0.534 56.291 55.803 -0.077 0.000 0.870 37 Q CB 0.079 28.771 28.738 -0.076 0.000 0.945 37 Q HN 0.564 nan 8.270 nan 0.000 0.461 38 R N 0.104 120.527 120.500 -0.128 0.000 2.494 38 R HA 0.264 4.604 4.340 0.000 0.000 0.284 38 R C -2.399 173.817 176.300 -0.140 0.000 1.525 38 R CA -1.802 54.194 56.100 -0.172 0.000 1.460 38 R CB 1.204 31.387 30.300 -0.195 0.000 1.134 38 R HN 0.162 nan 8.270 nan 0.000 0.592 39 P HA -0.302 nan 4.420 nan 0.000 0.216 39 P C 1.381 178.638 177.300 -0.071 0.000 1.157 39 P CA 1.345 64.400 63.100 -0.075 0.000 0.880 39 P CB 0.269 31.936 31.700 -0.056 0.000 0.791 40 E N 0.410 120.551 120.200 -0.098 0.000 2.130 40 E HA -0.201 4.149 4.350 0.000 0.000 0.196 40 E C 1.983 178.555 176.600 -0.048 0.000 0.998 40 E CA 1.436 57.797 56.400 -0.064 0.000 0.806 40 E CB -1.448 28.207 29.700 -0.076 0.000 0.738 40 E HN 0.276 nan 8.360 nan 0.000 0.459 41 L N 0.674 121.856 121.223 -0.068 0.000 2.131 41 L HA -0.108 4.232 4.340 0.000 0.000 0.210 41 L C 2.981 179.838 176.870 -0.022 0.000 1.092 41 L CA 1.638 56.458 54.840 -0.033 0.000 0.759 41 L CB -0.427 41.607 42.059 -0.042 0.000 0.903 41 L HN 0.175 nan 8.230 nan 0.000 0.435 42 K N 0.327 120.707 120.400 -0.034 0.000 2.103 42 K HA -0.132 4.188 4.320 0.000 0.000 0.204 42 K C 2.237 178.828 176.600 -0.014 0.000 1.052 42 K CA 0.949 57.222 56.287 -0.023 0.000 0.945 42 K CB 0.093 32.576 32.500 -0.030 0.000 0.722 42 K HN 0.181 nan 8.250 nan 0.000 0.443 43 R N 0.350 120.841 120.500 -0.015 0.000 2.115 43 R HA -0.094 4.246 4.340 0.000 0.000 0.230 43 R C 2.294 178.593 176.300 -0.002 0.000 1.111 43 R CA 0.837 56.932 56.100 -0.008 0.000 0.976 43 R CB -0.258 30.038 30.300 -0.007 0.000 0.870 43 R HN 0.187 nan 8.270 nan 0.000 0.445 44 L N 0.718 121.941 121.223 -0.000 0.000 1.973 44 L HA -0.041 4.299 4.340 0.000 0.000 0.208 44 L C 2.253 179.128 176.870 0.008 0.000 1.073 44 L CA 2.075 56.919 54.840 0.007 0.000 0.746 44 L CB -0.840 41.228 42.059 0.014 0.000 0.891 44 L HN 0.085 nan 8.230 nan 0.000 0.433 45 A N -1.081 121.744 122.820 0.009 0.000 2.032 45 A HA -0.236 4.084 4.320 0.000 0.000 0.221 45 A C 2.036 179.623 177.584 0.006 0.000 1.165 45 A CA 2.083 54.127 52.037 0.011 0.000 0.645 45 A CB -0.643 18.365 19.000 0.013 0.000 0.807 45 A HN 0.701 nan 8.150 nan 0.000 0.453 46 E N -0.575 119.626 120.200 0.003 0.000 2.481 46 E HA 0.359 4.710 4.350 0.000 0.000 0.198 46 E C 0.462 177.062 176.600 -0.000 0.000 1.027 46 E CA -0.011 56.389 56.400 0.001 0.000 0.900 46 E CB 0.235 29.934 29.700 -0.001 0.000 0.993 46 E HN 0.580 nan 8.360 nan 0.000 0.482 47 A N 1.643 124.463 122.820 0.000 0.000 2.546 47 A HA -0.004 4.316 4.320 0.000 0.000 0.243 47 A C 0.961 178.544 177.584 -0.003 0.000 1.063 47 A CA 0.214 52.250 52.037 -0.002 0.000 0.757 47 A CB 0.349 19.349 19.000 -0.001 0.000 0.991 47 A HN -0.025 nan 8.150 nan 0.000 0.503 48 K N 0.791 121.188 120.400 -0.005 0.000 2.367 48 K HA 0.095 4.415 4.320 0.000 0.000 0.195 48 K C 0.611 177.206 176.600 -0.009 0.000 1.060 48 K CA 1.169 57.453 56.287 -0.005 0.000 1.022 48 K CB 0.186 32.683 32.500 -0.005 0.000 0.894 48 K HN 0.884 nan 8.250 nan 0.000 0.540 49 T N -2.481 112.066 114.554 -0.013 0.000 2.924 49 T HA 0.456 4.806 4.350 0.000 0.000 0.291 49 T C 1.385 176.073 174.700 -0.019 0.000 1.045 49 T CA -0.809 61.280 62.100 -0.019 0.000 1.015 49 T CB 1.578 70.430 68.868 -0.026 0.000 1.103 49 T HN -0.150 nan 8.240 nan 0.000 0.496 50 L N 0.627 121.835 121.223 -0.024 0.000 2.042 50 L HA 0.009 4.349 4.340 0.000 0.000 0.210 50 L C -0.673 176.184 176.870 -0.020 0.000 1.076 50 L CA 1.342 56.170 54.840 -0.021 0.000 0.749 50 L CB -1.643 40.401 42.059 -0.025 0.000 0.893 50 L HN 0.518 nan 8.230 nan 0.000 0.432 51 P HA -0.128 nan 4.420 nan 0.000 0.216 51 P C 1.509 178.800 177.300 -0.015 0.000 1.153 51 P CA 1.650 64.735 63.100 -0.024 0.000 0.848 51 P CB 0.020 31.701 31.700 -0.033 0.000 0.787 52 A N -0.765 122.046 122.820 -0.015 0.000 1.969 52 A HA -0.154 4.166 4.320 0.000 0.000 0.218 52 A C 2.071 179.653 177.584 -0.004 0.000 1.169 52 A CA 1.226 53.258 52.037 -0.009 0.000 0.635 52 A CB -1.569 17.426 19.000 -0.009 0.000 0.810 52 A HN 0.124 nan 8.150 nan 0.000 0.445 53 L N -0.033 121.187 121.223 -0.005 0.000 2.109 53 L HA -0.046 4.294 4.340 0.000 0.000 0.207 53 L C 2.068 178.939 176.870 0.002 0.000 1.086 53 L CA 2.096 56.935 54.840 -0.001 0.000 0.760 53 L CB -0.776 41.282 42.059 -0.002 0.000 0.910 53 L HN 0.505 nan 8.230 nan 0.000 0.437 54 E N -0.687 119.512 120.200 -0.001 0.000 2.072 54 E HA -0.273 4.077 4.350 0.000 0.000 0.191 54 E C 1.995 178.598 176.600 0.004 0.000 0.985 54 E CA 1.245 57.645 56.400 0.001 0.000 0.801 54 E CB 0.008 29.706 29.700 -0.004 0.000 0.750 54 E HN 0.628 nan 8.360 nan 0.000 0.452 55 E N 0.522 120.724 120.200 0.002 0.000 2.077 55 E HA -0.196 4.154 4.350 0.000 0.000 0.193 55 E C 1.938 178.546 176.600 0.014 0.000 0.989 55 E CA 1.097 57.501 56.400 0.006 0.000 0.800 55 E CB -0.060 29.642 29.700 0.003 0.000 0.746 55 E HN 0.204 nan 8.360 nan 0.000 0.452 56 A N 0.949 123.776 122.820 0.013 0.000 1.898 56 A HA -0.106 4.214 4.320 0.000 0.000 0.216 56 A C 2.135 179.735 177.584 0.026 0.000 1.181 56 A CA 1.150 53.197 52.037 0.018 0.000 0.620 56 A CB -0.602 18.404 19.000 0.010 0.000 0.819 56 A HN 0.397 nan 8.150 nan 0.000 0.442 57 L N -0.282 120.954 121.223 0.022 0.000 2.046 57 L HA -0.081 4.259 4.340 0.000 0.000 0.208 57 L C 2.351 179.239 176.870 0.031 0.000 1.077 57 L CA 2.313 57.169 54.840 0.026 0.000 0.747 57 L CB -0.680 41.390 42.059 0.019 0.000 0.896 57 L HN 0.376 nan 8.230 nan 0.000 0.432 58 R N 0.099 120.614 120.500 0.025 0.000 2.083 58 R HA -0.189 4.151 4.340 0.000 0.000 0.237 58 R C 2.306 178.628 176.300 0.037 0.000 1.137 58 R CA 2.002 58.115 56.100 0.022 0.000 0.951 58 R CB -0.542 29.766 30.300 0.013 0.000 0.851 58 R HN 0.565 nan 8.270 nan 0.000 0.434 59 E N -0.804 119.427 120.200 0.053 0.000 2.051 59 E HA -0.195 4.155 4.350 0.000 0.000 0.192 59 E C 1.791 178.503 176.600 0.187 0.000 0.991 59 E CA 1.287 57.749 56.400 0.102 0.000 0.799 59 E CB -0.184 29.577 29.700 0.101 0.000 0.748 59 E HN 0.474 nan 8.360 nan 0.000 0.449 60 A N 0.881 123.775 122.820 0.123 0.000 1.940 60 A HA -0.171 4.149 4.320 0.000 0.000 0.219 60 A C 2.159 179.814 177.584 0.118 0.000 1.176 60 A CA 1.037 53.143 52.037 0.115 0.000 0.631 60 A CB -0.574 18.462 19.000 0.060 0.000 0.814 60 A HN 0.226 nan 8.150 nan 0.000 0.446 61 L N -0.559 120.709 121.223 0.076 0.000 2.056 61 L HA -0.173 4.167 4.340 0.000 0.000 0.207 61 L C 2.487 179.376 176.870 0.031 0.000 1.078 61 L CA 1.367 56.236 54.840 0.048 0.000 0.749 61 L CB -0.637 41.439 42.059 0.027 0.000 0.901 61 L HN 0.591 nan 8.230 nan 0.000 0.433 62 L N -3.304 117.925 121.223 0.011 0.000 2.201 62 L HA -0.102 4.238 4.340 0.000 0.000 0.212 62 L C 2.141 178.954 176.870 -0.096 0.000 1.105 62 L CA 1.594 56.401 54.840 -0.056 0.000 0.775 62 L CB -1.462 40.538 42.059 -0.097 0.000 0.913 62 L HN 0.093 nan 8.230 nan 0.000 0.440 63 H N -0.482 118.569 119.070 -0.031 0.000 2.357 63 H HA -0.050 4.506 4.556 0.000 0.000 0.301 63 H C 2.056 177.340 175.328 -0.073 0.000 1.082 63 H CA 1.709 57.729 56.048 -0.048 0.000 1.342 63 H CB -0.015 29.725 29.762 -0.037 0.000 1.389 63 H HN 0.263 nan 8.280 nan 0.000 0.511 64 L N 1.128 122.392 121.223 0.068 0.000 2.046 64 L HA -0.160 4.180 4.340 0.000 0.000 0.208 64 L C 2.173 179.016 176.870 -0.044 0.000 1.077 64 L CA 1.853 56.691 54.840 -0.002 0.000 0.747 64 L CB -0.639 41.445 42.059 0.042 0.000 0.896 64 L HN 0.337 nan 8.230 nan 0.000 0.432 65 E N -0.894 119.290 120.200 -0.027 0.000 2.110 65 E HA -0.301 4.049 4.350 0.000 0.000 0.193 65 E C 2.029 178.592 176.600 -0.062 0.000 0.988 65 E CA 1.224 57.603 56.400 -0.034 0.000 0.804 65 E CB -0.017 29.665 29.700 -0.031 0.000 0.745 65 E HN 0.573 nan 8.360 nan 0.000 0.458 66 E N 0.869 121.020 120.200 -0.081 0.000 2.051 66 E HA -0.215 4.135 4.350 0.000 0.000 0.192 66 E C 2.035 178.558 176.600 -0.128 0.000 0.991 66 E CA 1.411 57.755 56.400 -0.093 0.000 0.799 66 E CB -0.241 29.400 29.700 -0.099 0.000 0.748 66 E HN 0.035 nan 8.360 nan 0.000 0.449 67 R N 0.194 120.581 120.500 -0.189 0.000 2.152 67 R HA 0.056 4.396 4.340 0.000 0.000 0.232 67 R C 1.875 177.909 176.300 -0.442 0.000 1.117 67 R CA 1.507 57.384 56.100 -0.370 0.000 0.981 67 R CB -0.765 29.195 30.300 -0.566 0.000 0.870 67 R HN 0.238 nan 8.270 nan 0.000 0.451 68 A N -0.560 122.117 122.820 -0.239 0.000 2.021 68 A HA 0.218 4.538 4.320 0.000 0.000 0.216 68 A C 2.170 179.744 177.584 -0.017 0.000 1.163 68 A CA 1.007 53.005 52.037 -0.066 0.000 0.676 68 A CB -0.472 18.558 19.000 0.050 0.000 0.818 68 A HN 0.396 nan 8.150 nan 0.000 0.453 69 A N -0.518 122.274 122.820 -0.047 0.000 1.970 69 A HA -0.080 4.240 4.320 0.000 0.000 0.216 69 A C 2.041 179.612 177.584 -0.022 0.000 1.170 69 A CA 1.305 53.330 52.037 -0.022 0.000 0.645 69 A CB -0.370 18.612 19.000 -0.031 0.000 0.816 69 A HN 0.598 nan 8.150 nan 0.000 0.447 70 Q N -0.800 118.966 119.800 -0.056 0.000 2.119 70 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 70 Q C 0.768 176.766 176.000 -0.003 0.000 0.972 70 Q CA 1.229 57.005 55.803 -0.044 0.000 0.847 70 Q CB 0.122 28.809 28.738 -0.084 0.000 0.903 70 Q HN 0.703 nan 8.270 nan 0.000 0.433 71 E N -0.057 120.152 120.200 0.015 0.000 3.406 71 E HA 0.113 4.463 4.350 0.000 0.000 0.210 71 E C -2.182 174.527 176.600 0.182 0.000 1.167 71 E CA -1.879 54.598 56.400 0.127 0.000 1.132 71 E CB 0.774 30.623 29.700 0.248 0.000 1.309 71 E HN 0.016 nan 8.360 nan 0.000 0.424 72 P HA -0.251 nan 4.420 nan 0.000 0.216 72 P C 1.178 178.545 177.300 0.111 0.000 1.150 72 P CA 1.137 64.296 63.100 0.100 0.000 0.843 72 P CB 0.188 31.923 31.700 0.059 0.000 0.787 73 E N 0.133 120.398 120.200 0.108 0.000 2.274 73 E HA -0.154 4.196 4.350 0.000 0.000 0.194 73 E C 0.560 177.219 176.600 0.098 0.000 0.996 73 E CA 0.879 57.332 56.400 0.088 0.000 0.840 73 E CB -0.594 29.148 29.700 0.071 0.000 0.772 73 E HN 0.192 nan 8.360 nan 0.000 0.491 74 E N 2.093 122.389 120.200 0.160 0.000 2.052 74 E HA 0.159 4.509 4.350 0.000 0.000 0.283 74 E C -2.023 174.629 176.600 0.087 0.000 1.071 74 E CA -2.838 53.628 56.400 0.110 0.000 0.851 74 E CB 1.535 31.312 29.700 0.128 0.000 1.066 74 E HN -0.154 nan 8.360 nan 0.000 0.396 75 P HA -0.173 nan 4.420 nan 0.000 0.216 75 P C 0.762 178.057 177.300 -0.009 0.000 1.150 75 P CA 0.882 63.998 63.100 0.026 0.000 0.837 75 P CB -0.108 31.600 31.700 0.013 0.000 0.786 76 Y N -0.557 119.612 120.300 -0.219 0.000 2.062 76 Y HA -0.286 4.264 4.550 0.000 0.000 0.276 76 Y C 2.063 177.825 175.900 -0.230 0.000 1.189 76 Y CA 1.587 59.489 58.100 -0.330 0.000 1.130 76 Y CB -1.317 36.773 38.460 -0.618 0.000 0.959 76 Y HN -0.014 nan 8.280 nan 0.000 0.499 77 W N 0.046 121.318 121.300 -0.048 0.000 2.321 77 W HA -0.227 4.433 4.660 0.000 0.000 0.306 77 W C 2.619 179.046 176.519 -0.152 0.000 1.217 77 W CA 1.342 58.615 57.345 -0.120 0.000 1.257 77 W CB -0.376 29.093 29.460 0.015 0.000 1.145 77 W HN -0.075 nan 8.180 nan 0.000 0.509 78 R N -0.229 120.345 120.500 0.122 0.000 2.153 78 R HA -0.004 4.336 4.340 0.000 0.000 0.218 78 R C 2.546 178.828 176.300 -0.030 0.000 1.072 78 R CA 1.100 57.229 56.100 0.049 0.000 0.990 78 R CB -0.879 29.453 30.300 0.055 0.000 0.889 78 R HN 0.253 nan 8.270 nan 0.000 0.452 79 G N 1.199 109.942 108.800 -0.096 0.000 2.408 79 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 79 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 79 G C 1.304 176.101 174.900 -0.171 0.000 1.150 79 G CA 0.225 45.252 45.100 -0.122 0.000 0.776 79 G HN 0.151 nan 8.290 nan 0.000 0.542 80 L N 0.104 121.146 121.223 -0.302 0.000 2.056 80 L HA 0.123 4.463 4.340 0.000 0.000 0.207 80 L C 2.488 179.302 176.870 -0.093 0.000 1.078 80 L CA 1.388 56.066 54.840 -0.270 0.000 0.749 80 L CB -0.556 41.258 42.059 -0.409 0.000 0.901 80 L HN 0.175 nan 8.230 nan 0.000 0.433 81 L N -0.939 120.260 121.223 -0.041 0.000 2.017 81 L HA -0.157 4.183 4.340 0.000 0.000 0.208 81 L C 2.333 179.195 176.870 -0.012 0.000 1.073 81 L CA 1.771 56.609 54.840 -0.003 0.000 0.745 81 L CB -0.936 41.136 42.059 0.020 0.000 0.894 81 L HN 0.366 nan 8.230 nan 0.000 0.432 82 L N -0.282 120.928 121.223 -0.021 0.000 2.042 82 L HA -0.140 4.200 4.340 0.000 0.000 0.210 82 L C 2.452 179.310 176.870 -0.019 0.000 1.076 82 L CA 2.139 56.969 54.840 -0.017 0.000 0.749 82 L CB -0.947 41.100 42.059 -0.020 0.000 0.893 82 L HN 0.309 nan 8.230 nan 0.000 0.432 83 A N -1.591 121.210 122.820 -0.031 0.000 1.897 83 A HA -0.077 4.243 4.320 0.000 0.000 0.215 83 A C 2.196 179.772 177.584 -0.014 0.000 1.181 83 A CA 1.602 53.624 52.037 -0.025 0.000 0.620 83 A CB -0.917 18.061 19.000 -0.037 0.000 0.821 83 A HN 0.267 nan 8.150 nan 0.000 0.443 84 V N 0.428 120.334 119.914 -0.013 0.000 2.427 84 V HA -0.248 3.872 4.120 0.000 0.000 0.248 84 V C 2.314 178.409 176.094 0.003 0.000 1.051 84 V CA 2.136 64.436 62.300 0.001 0.000 1.048 84 V CB -0.918 30.911 31.823 0.011 0.000 0.666 84 V HN 0.619 nan 8.190 nan 0.000 0.456 85 E N 0.636 120.837 120.200 0.001 0.000 2.110 85 E HA -0.052 4.298 4.350 0.000 0.000 0.193 85 E C 1.410 178.010 176.600 0.000 0.000 0.988 85 E CA 0.884 57.285 56.400 0.002 0.000 0.804 85 E CB -0.198 29.502 29.700 0.000 0.000 0.745 85 E HN 0.658 nan 8.360 nan 0.000 0.458 89 G N 1.568 110.369 108.800 0.002 0.000 2.422 89 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 89 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 89 G C 1.568 176.469 174.900 0.001 0.000 1.146 89 G CA 0.949 46.049 45.100 0.001 0.000 0.769 89 G HN 0.100 nan 8.290 nan 0.000 0.547 90 R N -0.698 119.803 120.500 0.002 0.000 2.092 90 R HA 0.055 4.395 4.340 0.000 0.000 0.231 90 R C 2.442 178.743 176.300 0.002 0.000 1.119 90 R CA 0.912 57.013 56.100 0.002 0.000 0.970 90 R CB -0.480 29.821 30.300 0.001 0.000 0.864 90 R HN 0.372 nan 8.270 nan 0.000 0.440 91 L N 1.775 122.999 121.223 0.002 0.000 2.046 91 L HA -0.148 4.192 4.340 0.000 0.000 0.208 91 L C 1.767 178.637 176.870 0.000 0.000 1.077 91 L CA 1.835 56.675 54.840 0.001 0.000 0.747 91 L CB -0.250 41.810 42.059 0.002 0.000 0.896 91 L HN -0.049 nan 8.230 nan 0.000 0.432 92 K N -0.578 119.822 120.400 0.000 0.000 2.057 92 K HA -0.109 4.211 4.320 0.000 0.000 0.207 92 K C 2.080 178.680 176.600 0.001 0.000 1.049 92 K CA 1.316 57.603 56.287 -0.000 0.000 0.931 92 K CB -0.363 32.137 32.500 0.000 0.000 0.714 92 K HN 0.496 nan 8.250 nan 0.000 0.440 93 A N 1.213 124.034 122.820 0.002 0.000 1.930 93 A HA -0.148 4.172 4.320 0.000 0.000 0.217 93 A C 2.060 179.646 177.584 0.004 0.000 1.175 93 A CA 1.059 53.099 52.037 0.004 0.000 0.627 93 A CB -0.455 18.547 19.000 0.004 0.000 0.815 93 A HN 0.219 nan 8.150 nan 0.000 0.443 94 L N -0.004 121.221 121.223 0.003 0.000 2.017 94 L HA -0.136 4.204 4.340 0.000 0.000 0.208 94 L C 2.499 179.371 176.870 0.002 0.000 1.073 94 L CA 2.440 57.282 54.840 0.003 0.000 0.745 94 L CB -0.581 41.479 42.059 0.001 0.000 0.894 94 L HN 0.490 nan 8.230 nan 0.000 0.432 95 R N -0.654 119.845 120.500 -0.001 0.000 2.081 95 R HA -0.146 4.194 4.340 0.000 0.000 0.235 95 R C 2.129 178.429 176.300 -0.001 0.000 1.131 95 R CA 1.347 57.444 56.100 -0.006 0.000 0.960 95 R CB -0.397 29.896 30.300 -0.012 0.000 0.856 95 R HN 0.477 nan 8.270 nan 0.000 0.436 96 A N 1.156 123.978 122.820 0.004 0.000 1.940 96 A HA -0.201 4.119 4.320 0.000 0.000 0.219 96 A C 1.891 179.486 177.584 0.018 0.000 1.176 96 A CA 1.735 53.778 52.037 0.010 0.000 0.631 96 A CB -0.414 18.591 19.000 0.010 0.000 0.814 96 A HN 0.549 nan 8.150 nan 0.000 0.446 97 E N -0.289 119.920 120.200 0.016 0.000 2.077 97 E HA -0.085 4.265 4.350 0.000 0.000 0.193 97 E C 2.308 178.927 176.600 0.031 0.000 0.989 97 E CA 0.965 57.378 56.400 0.021 0.000 0.800 97 E CB -0.295 29.414 29.700 0.016 0.000 0.746 97 E HN 0.627 nan 8.360 nan 0.000 0.452 98 A N 1.273 124.109 122.820 0.026 0.000 1.933 98 A HA -0.234 4.086 4.320 0.000 0.000 0.218 98 A C 2.083 179.705 177.584 0.063 0.000 1.175 98 A CA 1.672 53.730 52.037 0.035 0.000 0.628 98 A CB -0.361 18.645 19.000 0.009 0.000 0.814 98 A HN 0.140 nan 8.150 nan 0.000 0.444 99 E N 0.385 120.613 120.200 0.046 0.000 2.077 99 E HA -0.063 4.287 4.350 0.000 0.000 0.193 99 E C 2.012 178.690 176.600 0.130 0.000 0.989 99 E CA 1.609 58.055 56.400 0.077 0.000 0.800 99 E CB -0.478 29.244 29.700 0.037 0.000 0.746 99 E HN 0.458 nan 8.360 nan 0.000 0.452 100 A N 0.551 123.420 122.820 0.081 0.000 1.877 100 A HA -0.132 4.188 4.320 0.000 0.000 0.216 100 A C 2.209 179.836 177.584 0.072 0.000 1.186 100 A CA 1.575 53.652 52.037 0.066 0.000 0.620 100 A CB -0.924 18.101 19.000 0.041 0.000 0.822 100 A HN 0.394 nan 8.150 nan 0.000 0.443 101 L N -1.452 119.817 121.223 0.077 0.000 2.012 101 L HA -0.182 4.158 4.340 0.000 0.000 0.210 101 L C 2.289 179.215 176.870 0.094 0.000 1.073 101 L CA 2.570 57.453 54.840 0.071 0.000 0.748 101 L CB -1.104 40.996 42.059 0.068 0.000 0.891 101 L HN 0.518 nan 8.230 nan 0.000 0.431 102 Y N 0.407 120.710 120.300 0.005 0.000 2.081 102 Y HA -0.330 4.221 4.550 0.000 0.000 0.280 102 Y C 2.608 178.511 175.900 0.005 0.000 1.163 102 Y CA 2.440 60.543 58.100 0.005 0.000 1.135 102 Y CB -0.416 38.046 38.460 0.003 0.000 0.970 102 Y HN 0.417 nan 8.280 nan 0.000 0.498 103 Q N -0.398 119.423 119.800 0.036 0.000 2.050 103 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 103 Q C 1.787 177.738 176.000 -0.082 0.000 0.980 103 Q CA 1.625 57.392 55.803 -0.060 0.000 0.840 103 Q CB -0.236 28.523 28.738 0.035 0.000 0.898 103 Q HN 0.498 nan 8.270 nan 0.000 0.424 104 D N 0.705 121.086 120.400 -0.031 0.000 2.218 104 D HA -0.105 4.535 4.640 0.000 0.000 0.204 104 D C 1.890 178.166 176.300 -0.041 0.000 0.976 104 D CA 0.747 54.732 54.000 -0.026 0.000 0.853 104 D CB -0.111 40.687 40.800 -0.002 0.000 0.939 104 D HN 0.192 nan 8.370 nan 0.000 0.481 105 L N 0.400 121.585 121.223 -0.064 0.000 2.046 105 L HA -0.204 4.136 4.340 0.000 0.000 0.208 105 L C 2.154 178.985 176.870 -0.066 0.000 1.077 105 L CA 1.359 56.163 54.840 -0.060 0.000 0.747 105 L CB -0.283 41.732 42.059 -0.073 0.000 0.896 105 L HN -0.022 nan 8.230 nan 0.000 0.432 106 D N -0.258 120.056 120.400 -0.143 0.000 2.117 106 D HA -0.172 4.468 4.640 0.000 0.000 0.198 106 D C 2.143 178.416 176.300 -0.045 0.000 0.982 106 D CA 1.286 55.208 54.000 -0.129 0.000 0.828 106 D CB 0.141 40.810 40.800 -0.219 0.000 0.967 106 D HN 0.253 nan 8.370 nan 0.000 0.464 107 A N 0.160 122.953 122.820 -0.046 0.000 1.877 107 A HA -0.115 4.205 4.320 0.000 0.000 0.216 107 A C 2.161 179.748 177.584 0.005 0.000 1.186 107 A CA 1.456 53.483 52.037 -0.016 0.000 0.620 107 A CB -1.011 17.978 19.000 -0.018 0.000 0.822 107 A HN 0.406 nan 8.150 nan 0.000 0.443 108 L N -0.697 120.526 121.223 -0.001 0.000 2.131 108 L HA -0.189 4.151 4.340 0.000 0.000 0.210 108 L C 2.323 179.184 176.870 -0.014 0.000 1.092 108 L CA 2.546 57.383 54.840 -0.005 0.000 0.759 108 L CB -0.800 41.253 42.059 -0.010 0.000 0.903 108 L HN 0.640 nan 8.230 nan 0.000 0.435 109 H N -0.499 118.507 119.070 -0.107 0.000 2.321 109 H HA -0.095 4.461 4.556 0.000 0.000 0.300 109 H C 1.933 177.143 175.328 -0.197 0.000 1.087 109 H CA 1.737 57.683 56.048 -0.171 0.000 1.319 109 H CB -0.306 29.376 29.762 -0.134 0.000 1.379 109 H HN 0.433 nan 8.280 nan 0.000 0.501 110 G N 1.330 110.221 108.800 0.152 0.000 2.433 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 110 G C 1.927 176.851 174.900 0.041 0.000 1.186 110 G CA 0.371 45.546 45.100 0.125 0.000 0.779 110 G HN 0.288 nan 8.290 nan 0.000 0.543 111 R N -0.277 120.228 120.500 0.009 0.000 2.105 111 R HA -0.020 4.320 4.340 0.000 0.000 0.239 111 R C 2.471 178.765 176.300 -0.010 0.000 1.135 111 R CA 0.607 56.705 56.100 -0.004 0.000 0.967 111 R CB -1.126 29.169 30.300 -0.008 0.000 0.861 111 R HN 0.366 nan 8.270 nan 0.000 0.442 112 L N 0.655 121.848 121.223 -0.051 0.000 1.989 112 L HA -0.191 4.149 4.340 0.000 0.000 0.211 112 L C 2.277 179.183 176.870 0.059 0.000 1.071 112 L CA 1.931 56.758 54.840 -0.021 0.000 0.749 112 L CB -0.891 41.040 42.059 -0.215 0.000 0.890 112 L HN 0.212 nan 8.230 nan 0.000 0.431 113 H N -1.115 117.963 119.070 0.013 0.000 2.457 113 H HA -0.080 4.476 4.556 0.000 0.000 0.294 113 H C 2.384 177.725 175.328 0.022 0.000 1.064 113 H CA 1.329 57.392 56.048 0.025 0.000 1.330 113 H CB -0.122 29.654 29.762 0.023 0.000 1.395 113 H HN 0.323 nan 8.280 nan 0.000 0.541 114 R N 0.425 120.994 120.500 0.115 0.000 2.073 114 R HA -0.011 4.329 4.340 0.000 0.000 0.229 114 R C 2.088 178.359 176.300 -0.049 0.000 1.120 114 R CA 0.634 56.754 56.100 0.033 0.000 0.967 114 R CB -0.011 30.297 30.300 0.013 0.000 0.862 114 R HN 0.218 nan 8.270 nan 0.000 0.436 115 L N -0.576 120.574 121.223 -0.121 0.000 2.240 115 L HA 0.038 4.378 4.340 0.000 0.000 0.211 115 L C 0.217 176.724 176.870 -0.604 0.000 1.106 115 L CA 0.586 55.191 54.840 -0.391 0.000 0.793 115 L CB 0.207 41.946 42.059 -0.534 0.000 0.927 115 L HN 0.075 nan 8.230 nan 0.000 0.446 116 F N -0.200 119.764 119.950 0.022 0.000 2.523 116 F HA 0.379 4.906 4.527 0.000 0.000 0.322 116 F C -1.868 173.955 175.800 0.038 0.000 1.361 116 F CA -2.199 55.814 58.000 0.023 0.000 1.151 116 F CB -0.406 38.603 39.000 0.015 0.000 1.391 116 F HN -0.160 nan 8.300 nan 0.000 0.566 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.148 63.100 0.081 0.000 0.800 117 P CB 0.000 31.721 31.700 0.034 0.000 0.726