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 1odb_1_A DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.586 174.600 -0.023 0.000 1.055 0 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 1 T N 0.869 115.411 114.554 -0.019 0.000 2.788 1 T HA 0.631 4.981 4.350 0.000 0.000 0.287 1 T C 1.410 176.078 174.700 -0.053 0.000 1.007 1 T CA 0.721 62.807 62.100 -0.023 0.000 1.005 1 T CB 0.884 69.749 68.868 -0.005 0.000 1.012 1 T HN 0.596 nan 8.240 nan 0.000 0.530 2 K N 0.198 120.561 120.400 -0.061 0.000 2.063 2 K HA 0.019 4.339 4.320 0.000 0.000 0.208 2 K C 2.286 178.787 176.600 -0.165 0.000 1.048 2 K CA 1.664 57.864 56.287 -0.146 0.000 0.928 2 K CB -1.410 31.046 32.500 -0.074 0.000 0.713 2 K HN 0.696 nan 8.250 nan 0.000 0.442 3 L N 0.421 121.648 121.223 0.007 0.000 2.017 3 L HA -0.238 4.102 4.340 0.000 0.000 0.208 3 L C 2.648 179.555 176.870 0.062 0.000 1.073 3 L CA 2.177 57.076 54.840 0.098 0.000 0.745 3 L CB -0.335 41.773 42.059 0.083 0.000 0.894 3 L HN 0.580 nan 8.230 nan 0.000 0.432 4 E N -0.386 119.824 120.200 0.017 0.000 2.110 4 E HA -0.256 4.094 4.350 0.000 0.000 0.193 4 E C 1.974 178.579 176.600 0.009 0.000 0.988 4 E CA 1.279 57.691 56.400 0.021 0.000 0.804 4 E CB 0.000 29.705 29.700 0.008 0.000 0.745 4 E HN 0.566 nan 8.360 nan 0.000 0.458 5 E N -0.090 120.075 120.200 -0.058 0.000 2.110 5 E HA -0.181 4.169 4.350 0.000 0.000 0.193 5 E C 2.038 178.617 176.600 -0.035 0.000 0.988 5 E CA 0.806 57.156 56.400 -0.083 0.000 0.804 5 E CB -0.027 29.568 29.700 -0.176 0.000 0.745 5 E HN 0.373 nan 8.360 nan 0.000 0.458 6 H N 0.449 119.552 119.070 0.054 0.000 2.353 6 H HA -0.073 4.483 4.556 0.000 0.000 0.300 6 H C 2.317 177.696 175.328 0.085 0.000 1.090 6 H CA 0.950 57.038 56.048 0.065 0.000 1.327 6 H CB -0.229 29.565 29.762 0.054 0.000 1.383 6 H HN 0.155 nan 8.280 nan 0.000 0.508 7 L N 0.473 121.812 121.223 0.194 0.000 2.056 7 L HA -0.148 4.192 4.340 0.000 0.000 0.207 7 L C 2.433 179.403 176.870 0.166 0.000 1.078 7 L CA 1.203 56.142 54.840 0.166 0.000 0.749 7 L CB -0.352 41.783 42.059 0.126 0.000 0.901 7 L HN 0.215 nan 8.230 nan 0.000 0.433 8 E N 0.173 120.446 120.200 0.121 0.000 2.077 8 E HA -0.173 4.177 4.350 0.000 0.000 0.193 8 E C 2.264 178.947 176.600 0.139 0.000 0.989 8 E CA 1.082 57.544 56.400 0.103 0.000 0.800 8 E CB -0.337 29.395 29.700 0.054 0.000 0.746 8 E HN 0.546 nan 8.360 nan 0.000 0.452 9 G N 1.133 110.023 108.800 0.151 0.000 2.418 9 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 9 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 9 G C 1.598 176.637 174.900 0.233 0.000 1.158 9 G CA 0.610 45.815 45.100 0.174 0.000 0.771 9 G HN 0.123 nan 8.290 nan 0.000 0.545 10 I N 0.306 121.034 120.570 0.263 0.000 2.226 10 I HA -0.161 4.009 4.170 0.000 0.000 0.245 10 I C 2.793 179.191 176.117 0.469 0.000 1.100 10 I CA 0.484 61.992 61.300 0.347 0.000 1.374 10 I CB -0.234 37.947 38.000 0.302 0.000 1.057 10 I HN 0.028 nan 8.210 nan 0.000 0.413 11 V N 1.120 121.291 119.914 0.428 0.000 2.287 11 V HA -0.341 3.779 4.120 0.000 0.000 0.248 11 V C 2.314 178.704 176.094 0.493 0.000 1.053 11 V CA 2.306 64.891 62.300 0.474 0.000 1.027 11 V CB -0.932 31.036 31.823 0.242 0.000 0.646 11 V HN 0.561 nan 8.190 nan 0.000 0.447 12 N N 0.080 118.970 118.700 0.316 0.000 2.166 12 N HA -0.157 4.583 4.740 0.000 0.000 0.186 12 N C 1.894 177.589 175.510 0.308 0.000 1.019 12 N CA 1.676 54.881 53.050 0.258 0.000 0.856 12 N CB -0.071 38.499 38.487 0.139 0.000 0.993 12 N HN 0.472 nan 8.380 nan 0.000 0.426 13 I N 0.243 121.003 120.570 0.316 0.000 2.315 13 I HA -0.247 3.923 4.170 0.000 0.000 0.248 13 I C 2.174 178.476 176.117 0.308 0.000 1.117 13 I CA 0.740 62.229 61.300 0.315 0.000 1.404 13 I CB -0.357 37.840 38.000 0.328 0.000 1.071 13 I HN 0.095 nan 8.210 nan 0.000 0.419 14 F N 1.558 121.536 119.950 0.048 0.000 2.120 14 F HA -0.318 4.209 4.527 0.000 0.000 0.300 14 F C 2.418 178.136 175.800 -0.137 0.000 1.095 14 F CA 2.084 59.905 58.000 -0.299 0.000 1.249 14 F CB -0.424 38.296 39.000 -0.467 0.000 0.995 14 F HN 0.131 nan 8.300 nan 0.000 0.480 15 H N -0.386 118.769 119.070 0.141 0.000 2.423 15 H HA -0.084 4.473 4.556 0.000 0.000 0.297 15 H C 2.177 177.471 175.328 -0.057 0.000 1.075 15 H CA 1.621 57.689 56.048 0.033 0.000 1.342 15 H CB -0.393 29.441 29.762 0.119 0.000 1.395 15 H HN 0.415 nan 8.280 nan 0.000 0.530 16 Q N -0.472 119.362 119.800 0.056 0.000 2.135 16 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 16 Q C 1.218 177.022 176.000 -0.327 0.000 0.981 16 Q CA 1.562 57.282 55.803 -0.138 0.000 0.856 16 Q CB -0.037 28.583 28.738 -0.196 0.000 0.902 16 Q HN 0.609 nan 8.270 nan 0.000 0.425 17 Y N -0.511 119.704 120.300 -0.142 0.000 2.397 17 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 17 Y C 2.720 178.470 175.900 -0.251 0.000 1.115 17 Y CA 0.956 58.946 58.100 -0.183 0.000 1.208 17 Y CB 0.086 38.430 38.460 -0.193 0.000 1.046 17 Y HN 0.133 nan 8.280 nan 0.000 0.552 18 S N -0.206 115.316 115.700 -0.296 0.000 2.461 18 S HA -0.101 4.369 4.470 0.000 0.000 0.228 18 S C 1.813 176.364 174.600 -0.082 0.000 1.005 18 S CA 0.877 58.870 58.200 -0.347 0.000 0.942 18 S CB -1.057 61.689 63.200 -0.757 0.000 0.776 18 S HN 0.282 nan 8.310 nan 0.000 0.514 19 V N -0.820 119.112 119.914 0.030 0.000 3.573 19 V HA 0.257 4.378 4.120 0.000 0.000 0.270 19 V C 2.183 178.384 176.094 0.179 0.000 1.221 19 V CA 0.461 62.917 62.300 0.261 0.000 1.163 19 V CB -0.978 30.987 31.823 0.237 0.000 0.847 19 V HN 0.320 nan 8.190 nan 0.000 0.468 20 R N 1.972 122.485 120.500 0.023 0.000 2.073 20 R HA 0.118 4.458 4.340 0.000 0.000 0.229 20 R C 0.958 177.242 176.300 -0.027 0.000 1.120 20 R CA 1.534 57.633 56.100 -0.001 0.000 0.967 20 R CB 0.012 30.294 30.300 -0.029 0.000 0.862 20 R HN 0.787 nan 8.270 nan 0.000 0.436 21 K N -1.102 119.243 120.400 -0.091 0.000 2.512 21 K HA 0.483 4.803 4.320 0.000 0.000 0.263 21 K C 0.126 176.568 176.600 -0.264 0.000 0.966 21 K CA -0.370 55.827 56.287 -0.149 0.000 0.851 21 K CB 2.040 34.476 32.500 -0.106 0.000 1.395 21 K HN 0.060 nan 8.250 nan 0.000 0.440 22 G N 0.951 109.561 108.800 -0.316 0.000 2.594 22 G HA2 -0.291 3.669 3.960 0.000 0.000 0.297 22 G HA3 -0.291 3.669 3.960 0.000 0.000 0.297 22 G C -0.507 174.060 174.900 -0.555 0.000 1.273 22 G CA 0.301 45.155 45.100 -0.410 0.000 0.974 22 G HN 0.868 nan 8.290 nan 0.000 0.552 23 H N 0.335 119.218 119.070 -0.311 0.000 3.001 23 H HA 0.211 4.768 4.556 0.000 0.000 0.334 23 H C 1.285 176.431 175.328 -0.303 0.000 1.034 23 H CA 0.377 56.258 56.048 -0.279 0.000 1.420 23 H CB 0.062 29.780 29.762 -0.073 0.000 1.405 23 H HN 0.360 nan 8.280 nan 0.000 0.593 24 F N 0.677 120.722 119.950 0.158 0.000 2.615 24 F HA -0.067 4.460 4.527 0.000 0.000 0.297 24 F C 1.890 177.744 175.800 0.089 0.000 1.124 24 F CA 0.398 58.449 58.000 0.086 0.000 1.451 24 F CB 0.124 39.172 39.000 0.080 0.000 1.103 24 F HN 0.523 nan 8.300 nan 0.000 0.569 25 D N -0.777 119.779 120.400 0.259 0.000 2.349 25 D HA 0.034 4.674 4.640 0.000 0.000 0.214 25 D C 0.436 176.917 176.300 0.301 0.000 1.063 25 D CA 0.527 54.684 54.000 0.261 0.000 0.847 25 D CB -0.613 40.312 40.800 0.209 0.000 0.933 25 D HN 0.262 nan 8.370 nan 0.000 0.513 26 T N -2.422 112.240 114.554 0.180 0.000 2.883 26 T HA 0.604 4.954 4.350 0.000 0.000 0.301 26 T C -0.585 174.118 174.700 0.005 0.000 1.158 26 T CA -1.040 61.171 62.100 0.186 0.000 1.007 26 T CB 1.590 70.583 68.868 0.207 0.000 1.186 26 T HN -0.002 nan 8.240 nan 0.000 0.499 27 L N 3.000 124.238 121.223 0.024 0.000 2.264 27 L HA 0.508 4.848 4.340 0.000 0.000 0.289 27 L C 1.158 178.109 176.870 0.136 0.000 1.044 27 L CA -0.855 53.985 54.840 -0.001 0.000 0.807 27 L CB 1.344 43.407 42.059 0.006 0.000 1.192 27 L HN 0.993 nan 8.230 nan 0.000 0.425 28 S N 2.009 117.749 115.700 0.068 0.000 2.617 28 S HA 0.059 4.529 4.470 0.000 0.000 0.255 28 S C 1.046 175.656 174.600 0.017 0.000 1.318 28 S CA -0.395 57.843 58.200 0.064 0.000 0.978 28 S CB 1.006 64.178 63.200 -0.046 0.000 0.961 28 S HN 0.722 nan 8.310 nan 0.000 0.582 29 K N 0.533 120.736 120.400 -0.328 0.000 2.057 29 K HA -0.034 4.287 4.320 0.000 0.000 0.207 29 K C 2.162 178.609 176.600 -0.256 0.000 1.049 29 K CA 1.421 57.314 56.287 -0.656 0.000 0.931 29 K CB -1.220 30.616 32.500 -1.106 0.000 0.714 29 K HN 0.774 nan 8.250 nan 0.000 0.440 30 G N 0.762 109.453 108.800 -0.182 0.000 2.418 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 30 G C 1.134 176.008 174.900 -0.043 0.000 1.158 30 G CA 0.986 46.027 45.100 -0.099 0.000 0.771 30 G HN 0.447 nan 8.290 nan 0.000 0.545 31 E N -0.342 119.843 120.200 -0.025 0.000 2.106 31 E HA -0.071 4.279 4.350 0.000 0.000 0.192 31 E C 2.369 178.974 176.600 0.009 0.000 0.984 31 E CA 0.655 57.069 56.400 0.024 0.000 0.806 31 E CB -0.159 29.543 29.700 0.003 0.000 0.750 31 E HN 0.345 nan 8.360 nan 0.000 0.458 32 L N 1.781 123.012 121.223 0.013 0.000 2.046 32 L HA -0.181 4.159 4.340 0.000 0.000 0.208 32 L C 2.206 179.064 176.870 -0.020 0.000 1.077 32 L CA 1.833 56.691 54.840 0.030 0.000 0.747 32 L CB -0.286 41.880 42.059 0.178 0.000 0.896 32 L HN -0.086 nan 8.230 nan 0.000 0.432 33 K N -0.824 119.561 120.400 -0.025 0.000 2.020 33 K HA -0.267 4.053 4.320 0.000 0.000 0.212 33 K C 2.098 178.675 176.600 -0.040 0.000 1.050 33 K CA 2.243 58.510 56.287 -0.033 0.000 0.929 33 K CB -0.215 32.258 32.500 -0.044 0.000 0.714 33 K HN 0.530 nan 8.250 nan 0.000 0.443 34 Q N 0.475 120.265 119.800 -0.017 0.000 2.084 34 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 34 Q C 2.307 178.207 176.000 -0.167 0.000 0.978 34 Q CA 1.574 57.395 55.803 0.029 0.000 0.844 34 Q CB -0.159 28.700 28.738 0.201 0.000 0.898 34 Q HN 0.392 nan 8.270 nan 0.000 0.426 35 L N 0.559 121.491 121.223 -0.485 0.000 2.017 35 L HA -0.213 4.127 4.340 0.000 0.000 0.208 35 L C 2.124 178.780 176.870 -0.357 0.000 1.073 35 L CA 1.128 55.417 54.840 -0.919 0.000 0.745 35 L CB -0.144 41.459 42.059 -0.761 0.000 0.894 35 L HN 0.231 nan 8.230 nan 0.000 0.432 36 L N -0.707 120.416 121.223 -0.167 0.000 2.012 36 L HA -0.247 4.093 4.340 0.000 0.000 0.210 36 L C 2.764 179.598 176.870 -0.059 0.000 1.073 36 L CA 2.091 56.887 54.840 -0.073 0.000 0.748 36 L CB -1.081 40.960 42.059 -0.029 0.000 0.891 36 L HN 0.465 nan 8.230 nan 0.000 0.431 37 T N -1.527 112.996 114.554 -0.052 0.000 2.857 37 T HA -0.186 4.164 4.350 0.000 0.000 0.266 37 T C 1.945 176.642 174.700 -0.006 0.000 1.048 37 T CA 1.354 63.442 62.100 -0.020 0.000 1.139 37 T CB 0.090 68.954 68.868 -0.006 0.000 0.874 37 T HN 0.020 nan 8.240 nan 0.000 0.455 38 K N 0.197 120.593 120.400 -0.006 0.000 2.186 38 K HA 0.156 4.476 4.320 0.000 0.000 0.202 38 K C 2.141 178.764 176.600 0.038 0.000 1.052 38 K CA 0.832 57.148 56.287 0.048 0.000 0.965 38 K CB 0.271 32.864 32.500 0.155 0.000 0.746 38 K HN 0.333 nan 8.250 nan 0.000 0.457 39 E N -1.069 119.122 120.200 -0.015 0.000 2.465 39 E HA 0.103 4.453 4.350 0.000 0.000 0.209 39 E C -0.037 176.567 176.600 0.006 0.000 0.951 39 E CA 0.193 56.599 56.400 0.011 0.000 0.997 39 E CB 0.841 30.537 29.700 -0.006 0.000 1.025 39 E HN 0.029 nan 8.360 nan 0.000 0.500 40 L N -0.033 121.182 121.223 -0.014 0.000 3.439 40 L HA 0.363 4.703 4.340 0.000 0.000 0.313 40 L C 1.240 178.097 176.870 -0.022 0.000 1.292 40 L CA -0.010 54.821 54.840 -0.016 0.000 1.020 40 L CB 0.295 42.344 42.059 -0.017 0.000 1.424 40 L HN -0.071 nan 8.230 nan 0.000 0.612 41 A N -0.390 122.419 122.820 -0.017 0.000 2.066 41 A HA -0.045 4.275 4.320 0.000 0.000 0.218 41 A C 1.525 179.092 177.584 -0.027 0.000 1.157 41 A CA 1.221 53.247 52.037 -0.018 0.000 0.670 41 A CB -0.223 18.772 19.000 -0.009 0.000 0.804 41 A HN 0.489 nan 8.150 nan 0.000 0.453 42 N N -0.893 117.784 118.700 -0.039 0.000 2.268 42 N HA 0.038 4.778 4.740 0.000 0.000 0.204 42 N C 0.437 175.888 175.510 -0.097 0.000 1.124 42 N CA 0.873 53.882 53.050 -0.069 0.000 0.838 42 N CB 0.660 39.100 38.487 -0.079 0.000 0.994 42 N HN 0.423 nan 8.380 nan 0.000 0.489 43 T N -0.241 114.274 114.554 -0.065 0.000 3.075 43 T HA 0.358 4.708 4.350 0.000 0.000 0.251 43 T C 0.745 175.422 174.700 -0.039 0.000 0.979 43 T CA 0.252 62.316 62.100 -0.060 0.000 1.033 43 T CB 1.144 69.986 68.868 -0.043 0.000 1.104 43 T HN -0.034 nan 8.240 nan 0.000 0.473 44 I N 3.174 123.724 120.570 -0.033 0.000 2.406 44 I HA 0.360 4.530 4.170 0.000 0.000 0.290 44 I C -0.128 175.976 176.117 -0.022 0.000 0.999 44 I CA -1.156 60.128 61.300 -0.027 0.000 1.124 44 I CB 1.974 39.960 38.000 -0.024 0.000 1.289 44 I HN 0.130 nan 8.210 nan 0.000 0.441 45 K N 3.849 124.237 120.400 -0.019 0.000 2.180 45 K HA 0.291 4.611 4.320 0.000 0.000 0.251 45 K C -0.009 176.585 176.600 -0.011 0.000 1.014 45 K CA -0.429 55.850 56.287 -0.014 0.000 0.913 45 K CB 0.150 32.643 32.500 -0.011 0.000 1.008 45 K HN 0.615 nan 8.250 nan 0.000 0.490 46 N N -0.251 118.444 118.700 -0.008 0.000 2.708 46 N HA -0.220 4.520 4.740 0.000 0.000 0.251 46 N C 0.016 175.523 175.510 -0.006 0.000 1.017 46 N CA 0.677 53.724 53.050 -0.006 0.000 0.742 46 N CB -1.232 37.252 38.487 -0.005 0.000 0.943 46 N HN 0.558 nan 8.380 nan 0.000 0.539 47 I N -0.239 120.326 120.570 -0.008 0.000 3.176 47 I HA -0.112 4.058 4.170 0.000 0.000 0.275 47 I C 1.556 177.668 176.117 -0.007 0.000 1.298 47 I CA 1.149 62.445 61.300 -0.007 0.000 1.445 47 I CB 0.140 38.134 38.000 -0.011 0.000 1.075 47 I HN 0.186 nan 8.210 nan 0.000 0.482 48 K N -0.307 120.089 120.400 -0.007 0.000 2.400 48 K HA 0.024 4.345 4.320 0.000 0.000 0.194 48 K C 0.577 177.173 176.600 -0.008 0.000 1.033 48 K CA 0.122 56.405 56.287 -0.007 0.000 1.021 48 K CB 0.072 32.569 32.500 -0.005 0.000 0.808 48 K HN 0.183 nan 8.250 nan 0.000 0.505 49 D N 1.426 121.822 120.400 -0.006 0.000 2.317 49 D HA -0.024 4.616 4.640 0.000 0.000 0.252 49 D C 0.654 176.949 176.300 -0.007 0.000 1.174 49 D CA 0.129 54.125 54.000 -0.006 0.000 0.866 49 D CB 1.001 41.799 40.800 -0.004 0.000 1.127 49 D HN -0.089 nan 8.370 nan 0.000 0.467 50 K N 3.282 123.676 120.400 -0.010 0.000 2.063 50 K HA -0.198 4.122 4.320 0.000 0.000 0.208 50 K C 1.598 178.193 176.600 -0.008 0.000 1.048 50 K CA 1.202 57.480 56.287 -0.014 0.000 0.928 50 K CB -0.166 32.323 32.500 -0.018 0.000 0.713 50 K HN 0.548 nan 8.250 nan 0.000 0.442 51 A N 0.588 123.406 122.820 -0.003 0.000 1.978 51 A HA -0.114 4.207 4.320 0.000 0.000 0.220 51 A C 2.310 179.900 177.584 0.010 0.000 1.170 51 A CA 1.642 53.681 52.037 0.003 0.000 0.636 51 A CB -0.446 18.555 19.000 0.002 0.000 0.810 51 A HN 0.167 nan 8.150 nan 0.000 0.448 52 V N -0.188 119.730 119.914 0.007 0.000 2.453 52 V HA -0.190 3.930 4.120 0.000 0.000 0.247 52 V C 2.331 178.438 176.094 0.022 0.000 1.048 52 V CA 1.743 64.049 62.300 0.010 0.000 1.049 52 V CB -0.571 31.254 31.823 0.003 0.000 0.672 52 V HN 0.566 nan 8.190 nan 0.000 0.457 53 I N -0.027 120.554 120.570 0.019 0.000 2.353 53 I HA -0.175 3.995 4.170 0.000 0.000 0.248 53 I C 2.240 178.397 176.117 0.066 0.000 1.119 53 I CA 1.285 62.604 61.300 0.032 0.000 1.417 53 I CB -0.400 37.599 38.000 -0.002 0.000 1.078 53 I HN 0.272 nan 8.210 nan 0.000 0.421 54 D N 1.230 121.657 120.400 0.044 0.000 2.097 54 D HA -0.200 4.440 4.640 0.000 0.000 0.195 54 D C 2.385 178.756 176.300 0.118 0.000 0.989 54 D CA 1.893 55.939 54.000 0.076 0.000 0.827 54 D CB -0.271 40.551 40.800 0.037 0.000 0.966 54 D HN 0.463 nan 8.370 nan 0.000 0.456 55 E N 0.879 121.121 120.200 0.071 0.000 2.051 55 E HA -0.128 4.222 4.350 0.000 0.000 0.192 55 E C 2.258 178.893 176.600 0.059 0.000 0.991 55 E CA 1.008 57.441 56.400 0.054 0.000 0.799 55 E CB -0.906 28.810 29.700 0.027 0.000 0.748 55 E HN 0.335 nan 8.360 nan 0.000 0.449 56 I N -0.882 119.728 120.570 0.067 0.000 2.163 56 I HA -0.156 4.014 4.170 0.000 0.000 0.243 56 I C 2.577 178.748 176.117 0.090 0.000 1.085 56 I CA 1.796 63.132 61.300 0.060 0.000 1.347 56 I CB -0.258 37.777 38.000 0.058 0.000 1.044 56 I HN 0.406 nan 8.210 nan 0.000 0.408 57 F N 1.505 121.456 119.950 0.002 0.000 2.095 57 F HA -0.306 4.222 4.527 0.000 0.000 0.298 57 F C 2.687 178.493 175.800 0.010 0.000 1.104 57 F CA 1.850 59.857 58.000 0.010 0.000 1.232 57 F CB -0.238 38.766 39.000 0.007 0.000 0.987 57 F HN 0.019 nan 8.300 nan 0.000 0.475 58 Q N -0.203 119.640 119.800 0.072 0.000 2.084 58 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 58 Q C 2.480 178.425 176.000 -0.091 0.000 0.978 58 Q CA 1.396 57.185 55.803 -0.024 0.000 0.844 58 Q CB -0.718 28.059 28.738 0.065 0.000 0.898 58 Q HN 0.607 nan 8.270 nan 0.000 0.426 59 G N 0.421 109.187 108.800 -0.057 0.000 2.422 59 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 59 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 59 G C 1.325 176.164 174.900 -0.101 0.000 1.146 59 G CA 0.452 45.513 45.100 -0.064 0.000 0.769 59 G HN 0.208 nan 8.290 nan 0.000 0.547 60 L N 0.216 121.358 121.223 -0.135 0.000 2.109 60 L HA 0.046 4.386 4.340 0.000 0.000 0.207 60 L C 1.090 177.841 176.870 -0.198 0.000 1.086 60 L CA 0.585 55.336 54.840 -0.148 0.000 0.760 60 L CB -0.160 41.828 42.059 -0.119 0.000 0.910 60 L HN 0.128 nan 8.230 nan 0.000 0.437 61 D N 0.463 120.669 120.400 -0.323 0.000 2.619 61 D HA 0.186 4.826 4.640 0.000 0.000 0.224 61 D C 1.019 177.215 176.300 -0.173 0.000 1.133 61 D CA 0.123 53.930 54.000 -0.322 0.000 1.017 61 D CB 1.015 41.462 40.800 -0.587 0.000 1.077 61 D HN 0.134 nan 8.370 nan 0.000 0.503 62 A N 3.246 125.997 122.820 -0.114 0.000 2.066 62 A HA -0.163 4.157 4.320 0.000 0.000 0.218 62 A C 1.722 179.275 177.584 -0.052 0.000 1.157 62 A CA 0.863 52.855 52.037 -0.075 0.000 0.670 62 A CB -0.281 18.683 19.000 -0.061 0.000 0.804 62 A HN 0.562 nan 8.150 nan 0.000 0.453 63 N N -1.000 117.672 118.700 -0.047 0.000 2.270 63 N HA -0.010 4.730 4.740 0.000 0.000 0.198 63 N C 0.062 175.561 175.510 -0.017 0.000 1.117 63 N CA 0.551 53.587 53.050 -0.024 0.000 0.845 63 N CB -0.130 38.351 38.487 -0.011 0.000 0.980 63 N HN 0.393 nan 8.380 nan 0.000 0.486 64 Q N -0.272 119.508 119.800 -0.033 0.000 2.494 64 Q HA -0.167 4.173 4.340 0.000 0.000 0.266 64 Q C -0.578 175.433 176.000 0.018 0.000 1.053 64 Q CA 1.389 57.185 55.803 -0.011 0.000 1.029 64 Q CB -2.202 26.537 28.738 0.001 0.000 1.423 64 Q HN 0.814 nan 8.270 nan 0.000 0.516 65 D N 0.076 120.488 120.400 0.020 0.000 2.328 65 D HA 0.061 4.702 4.640 0.000 0.000 0.221 65 D C 0.117 176.471 176.300 0.090 0.000 1.072 65 D CA 0.336 54.367 54.000 0.051 0.000 0.850 65 D CB 0.104 40.935 40.800 0.051 0.000 0.922 65 D HN 0.443 nan 8.370 nan 0.000 0.516 66 E N -0.889 119.380 120.200 0.114 0.000 2.791 66 E HA -0.179 4.171 4.350 0.000 0.000 0.271 66 E C -0.624 176.192 176.600 0.359 0.000 1.044 66 E CA 0.600 57.168 56.400 0.281 0.000 0.814 66 E CB -0.924 28.906 29.700 0.218 0.000 1.400 66 E HN 0.401 nan 8.360 nan 0.000 0.423 67 Q N -0.314 119.607 119.800 0.201 0.000 2.359 67 Q HA 0.464 4.804 4.340 0.000 0.000 0.274 67 Q C -0.659 175.389 176.000 0.080 0.000 1.074 67 Q CA -0.654 55.266 55.803 0.195 0.000 0.810 67 Q CB 2.532 31.370 28.738 0.167 0.000 1.342 67 Q HN 0.023 nan 8.270 nan 0.000 0.427 68 V N 3.436 123.429 119.914 0.132 0.000 2.318 68 V HA 0.133 4.253 4.120 0.000 0.000 0.271 68 V C 0.090 176.328 176.094 0.239 0.000 1.030 68 V CA -0.588 61.775 62.300 0.104 0.000 0.844 68 V CB 0.952 32.851 31.823 0.128 0.000 1.015 68 V HN 0.743 nan 8.190 nan 0.000 0.460 69 D N 3.107 123.621 120.400 0.191 0.000 2.440 69 D HA 0.085 4.725 4.640 0.000 0.000 0.269 69 D C 1.041 177.447 176.300 0.176 0.000 1.249 69 D CA -0.468 53.680 54.000 0.247 0.000 1.055 69 D CB 0.541 41.432 40.800 0.152 0.000 1.104 69 D HN 0.242 nan 8.370 nan 0.000 0.561 70 F N -0.418 119.443 119.950 -0.147 0.000 2.163 70 F HA -0.078 4.450 4.527 0.000 0.000 0.297 70 F C 2.293 177.997 175.800 -0.161 0.000 1.094 70 F CA 1.285 58.956 58.000 -0.548 0.000 1.290 70 F CB -0.189 38.426 39.000 -0.641 0.000 1.017 70 F HN 0.194 nan 8.300 nan 0.000 0.483 71 Q N 0.850 120.598 119.800 -0.087 0.000 2.084 71 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 71 Q C 2.092 178.009 176.000 -0.138 0.000 0.978 71 Q CA 2.181 57.921 55.803 -0.106 0.000 0.844 71 Q CB -0.336 28.401 28.738 -0.001 0.000 0.898 71 Q HN 0.552 nan 8.270 nan 0.000 0.426 72 E N -1.095 119.064 120.200 -0.069 0.000 2.106 72 E HA -0.162 4.188 4.350 0.000 0.000 0.192 72 E C 1.570 178.137 176.600 -0.055 0.000 0.984 72 E CA 0.796 57.162 56.400 -0.056 0.000 0.806 72 E CB -0.232 29.454 29.700 -0.023 0.000 0.750 72 E HN 0.327 nan 8.360 nan 0.000 0.458 73 F N 1.438 121.264 119.950 -0.207 0.000 2.216 73 F HA -0.141 4.386 4.527 0.000 0.000 0.300 73 F C 1.825 177.447 175.800 -0.297 0.000 1.085 73 F CA 1.061 58.940 58.000 -0.203 0.000 1.326 73 F CB -0.053 38.834 39.000 -0.188 0.000 1.027 73 F HN -0.085 nan 8.300 nan 0.000 0.497 74 I N -0.483 119.769 120.570 -0.530 0.000 2.335 74 I HA -0.323 3.848 4.170 0.000 0.000 0.251 74 I C 2.320 178.214 176.117 -0.371 0.000 1.129 74 I CA 1.342 62.331 61.300 -0.517 0.000 1.402 74 I CB -0.635 37.141 38.000 -0.373 0.000 1.069 74 I HN 0.065 nan 8.210 nan 0.000 0.424 75 S N 0.758 116.295 115.700 -0.271 0.000 2.399 75 S HA -0.161 4.309 4.470 0.000 0.000 0.231 75 S C 1.891 176.361 174.600 -0.217 0.000 1.022 75 S CA 1.059 59.141 58.200 -0.197 0.000 0.983 75 S CB -0.329 62.789 63.200 -0.136 0.000 0.803 75 S HN 0.327 nan 8.310 nan 0.000 0.480 76 L N 2.237 123.288 121.223 -0.288 0.000 2.056 76 L HA 0.000 4.340 4.340 0.000 0.000 0.207 76 L C 2.396 179.063 176.870 -0.338 0.000 1.078 76 L CA 1.536 56.208 54.840 -0.280 0.000 0.749 76 L CB -0.767 41.130 42.059 -0.270 0.000 0.901 76 L HN 0.275 nan 8.230 nan 0.000 0.433 77 V N -0.899 118.705 119.914 -0.516 0.000 2.515 77 V HA -0.140 3.980 4.120 0.000 0.000 0.250 77 V C 2.439 178.407 176.094 -0.211 0.000 1.058 77 V CA 1.637 63.714 62.300 -0.372 0.000 1.064 77 V CB -1.116 30.462 31.823 -0.408 0.000 0.675 77 V HN 0.461 nan 8.190 nan 0.000 0.461 78 A N 0.618 123.319 122.820 -0.198 0.000 1.877 78 A HA -0.091 4.229 4.320 0.000 0.000 0.216 78 A C 2.189 179.717 177.584 -0.093 0.000 1.186 78 A CA 2.207 54.169 52.037 -0.125 0.000 0.620 78 A CB -0.695 18.235 19.000 -0.116 0.000 0.822 78 A HN 0.619 nan 8.150 nan 0.000 0.443 79 I N -0.269 120.238 120.570 -0.105 0.000 2.179 79 I HA -0.292 3.878 4.170 0.000 0.000 0.242 79 I C 2.980 179.062 176.117 -0.058 0.000 1.088 79 I CA 1.139 62.394 61.300 -0.075 0.000 1.357 79 I CB -0.338 37.615 38.000 -0.078 0.000 1.051 79 I HN 0.362 nan 8.210 nan 0.000 0.409 80 A N 0.609 123.384 122.820 -0.076 0.000 1.933 80 A HA -0.151 4.169 4.320 0.000 0.000 0.218 80 A C 2.318 179.889 177.584 -0.022 0.000 1.175 80 A CA 1.380 53.385 52.037 -0.053 0.000 0.628 80 A CB -0.764 18.193 19.000 -0.072 0.000 0.814 80 A HN 0.379 nan 8.150 nan 0.000 0.444 81 L N -0.801 120.404 121.223 -0.031 0.000 2.056 81 L HA -0.163 4.177 4.340 0.000 0.000 0.207 81 L C 2.639 179.544 176.870 0.057 0.000 1.078 81 L CA 1.804 56.644 54.840 -0.001 0.000 0.749 81 L CB -0.326 41.714 42.059 -0.033 0.000 0.901 81 L HN 0.485 nan 8.230 nan 0.000 0.433 82 K N 0.265 120.692 120.400 0.044 0.000 2.063 82 K HA -0.225 4.096 4.320 0.000 0.000 0.208 82 K C 2.027 178.711 176.600 0.139 0.000 1.048 82 K CA 1.501 57.847 56.287 0.099 0.000 0.928 82 K CB -0.071 32.453 32.500 0.040 0.000 0.713 82 K HN 0.294 nan 8.250 nan 0.000 0.442 83 A N 0.836 123.704 122.820 0.079 0.000 1.898 83 A HA -0.031 4.289 4.320 0.000 0.000 0.216 83 A C 2.304 179.988 177.584 0.166 0.000 1.181 83 A CA 1.657 53.751 52.037 0.095 0.000 0.620 83 A CB -0.711 18.305 19.000 0.026 0.000 0.819 83 A HN 0.477 nan 8.150 nan 0.000 0.442 84 A N -1.402 121.492 122.820 0.124 0.000 1.930 84 A HA -0.175 4.145 4.320 0.000 0.000 0.217 84 A C 2.091 179.779 177.584 0.173 0.000 1.175 84 A CA 1.604 53.720 52.037 0.132 0.000 0.627 84 A CB -0.925 18.117 19.000 0.070 0.000 0.815 84 A HN 0.774 nan 8.150 nan 0.000 0.443 85 H N -2.495 116.627 119.070 0.088 0.000 2.321 85 H HA -0.204 4.352 4.556 0.000 0.000 0.300 85 H C 2.023 177.433 175.328 0.136 0.000 1.087 85 H CA 2.084 58.180 56.048 0.079 0.000 1.319 85 H CB -0.223 29.599 29.762 0.099 0.000 1.379 85 H HN 0.570 nan 8.280 nan 0.000 0.501 86 Y N 1.031 121.323 120.300 -0.014 0.000 2.165 86 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 86 Y C 2.985 178.875 175.900 -0.015 0.000 1.155 86 Y CA 2.167 60.250 58.100 -0.029 0.000 1.164 86 Y CB -0.684 37.796 38.460 0.033 0.000 0.978 86 Y HN 0.361 nan 8.280 nan 0.000 0.513 87 H N -0.809 118.285 119.070 0.041 0.000 2.423 87 H HA -0.127 4.429 4.556 0.000 0.000 0.297 87 H C 2.034 177.279 175.328 -0.139 0.000 1.075 87 H CA 1.802 57.831 56.048 -0.032 0.000 1.342 87 H CB -0.010 29.770 29.762 0.029 0.000 1.395 87 H HN 0.556 nan 8.280 nan 0.000 0.530 88 T N -1.961 112.429 114.554 -0.274 0.000 2.904 88 T HA -0.103 4.248 4.350 0.000 0.000 0.267 88 T C 1.588 175.997 174.700 -0.484 0.000 1.059 88 T CA 0.974 62.837 62.100 -0.394 0.000 1.137 88 T CB -0.386 68.263 68.868 -0.364 0.000 0.879 88 T HN 0.450 nan 8.240 nan 0.000 0.467 89 H N 1.178 120.054 119.070 -0.323 0.000 2.563 89 H HA 0.448 5.004 4.556 0.000 0.000 0.264 89 H C 1.210 176.325 175.328 -0.356 0.000 0.957 89 H CA 0.874 56.731 56.048 -0.319 0.000 1.173 89 H CB 0.143 29.699 29.762 -0.343 0.000 1.420 89 H HN 0.666 nan 8.280 nan 0.000 0.551 90 K N 0.000 120.186 120.400 -0.357 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.057 56.287 -0.383 0.000 0.838 90 K CB 0.000 32.059 32.500 -0.735 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543