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 3czt_1_X DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.309 55.300 0.016 0.000 0.988 0 M CB 0.000 32.612 32.600 0.021 0.000 1.302 1 S N 0.496 116.204 115.700 0.013 0.000 2.617 1 S HA 0.255 4.726 4.470 0.002 0.000 0.259 1 S C 0.718 175.325 174.600 0.012 0.000 1.301 1 S CA -0.302 57.904 58.200 0.010 0.000 0.984 1 S CB 0.797 64.002 63.200 0.009 0.000 0.954 1 S HN 0.718 nan 8.310 nan 0.000 0.572 2 E N -0.025 120.180 120.200 0.009 0.000 2.110 2 E HA -0.098 4.253 4.350 0.002 0.000 0.193 2 E C 1.812 178.420 176.600 0.012 0.000 0.988 2 E CA 0.767 57.173 56.400 0.010 0.000 0.804 2 E CB -0.667 29.036 29.700 0.005 0.000 0.745 2 E HN 0.633 nan 8.360 nan 0.000 0.458 3 L N 1.674 122.902 121.223 0.009 0.000 2.046 3 L HA -0.163 4.179 4.340 0.002 0.000 0.208 3 L C 1.906 178.787 176.870 0.018 0.000 1.077 3 L CA 1.854 56.700 54.840 0.010 0.000 0.747 3 L CB -0.427 41.635 42.059 0.005 0.000 0.896 3 L HN 0.031 nan 8.230 nan 0.000 0.432 4 E N -0.558 119.654 120.200 0.020 0.000 2.077 4 E HA -0.234 4.117 4.350 0.002 0.000 0.193 4 E C 2.134 178.755 176.600 0.034 0.000 0.989 4 E CA 1.398 57.814 56.400 0.027 0.000 0.800 4 E CB -0.109 29.605 29.700 0.023 0.000 0.746 4 E HN 0.493 nan 8.360 nan 0.000 0.452 5 K N 0.511 120.930 120.400 0.031 0.000 2.063 5 K HA -0.154 4.167 4.320 0.002 0.000 0.208 5 K C 2.223 178.849 176.600 0.044 0.000 1.048 5 K CA 1.134 57.442 56.287 0.036 0.000 0.928 5 K CB -0.177 32.341 32.500 0.029 0.000 0.713 5 K HN 0.061 nan 8.250 nan 0.000 0.442 6 A N 1.458 124.301 122.820 0.038 0.000 1.877 6 A HA -0.185 4.136 4.320 0.002 0.000 0.216 6 A C 2.176 179.794 177.584 0.057 0.000 1.186 6 A CA 1.620 53.683 52.037 0.043 0.000 0.620 6 A CB -0.494 18.523 19.000 0.028 0.000 0.822 6 A HN 0.185 nan 8.150 nan 0.000 0.443 7 M N -0.703 118.930 119.600 0.054 0.000 2.080 7 M HA -0.151 4.330 4.480 0.002 0.000 0.260 7 M C 2.080 178.439 176.300 0.098 0.000 1.068 7 M CA 1.555 56.898 55.300 0.072 0.000 1.109 7 M CB -0.514 32.123 32.600 0.063 0.000 1.342 7 M HN 0.242 nan 8.290 nan 0.000 0.405 8 V N 0.352 120.316 119.914 0.084 0.000 2.407 8 V HA -0.241 3.880 4.120 0.002 0.000 0.248 8 V C 2.600 178.760 176.094 0.109 0.000 1.055 8 V CA 1.898 64.253 62.300 0.093 0.000 1.049 8 V CB -1.245 30.623 31.823 0.074 0.000 0.662 8 V HN 0.530 nan 8.190 nan 0.000 0.455 9 A N -0.192 122.689 122.820 0.102 0.000 1.969 9 A HA -0.099 4.222 4.320 0.002 0.000 0.218 9 A C 2.191 179.871 177.584 0.161 0.000 1.169 9 A CA 1.477 53.583 52.037 0.115 0.000 0.635 9 A CB -0.420 18.634 19.000 0.091 0.000 0.810 9 A HN 0.520 nan 8.150 nan 0.000 0.445 10 L N -0.753 120.574 121.223 0.174 0.000 2.056 10 L HA -0.158 4.183 4.340 0.002 0.000 0.207 10 L C 2.445 179.510 176.870 0.325 0.000 1.078 10 L CA 1.243 56.241 54.840 0.263 0.000 0.749 10 L CB -0.602 41.568 42.059 0.185 0.000 0.901 10 L HN 0.344 nan 8.230 nan 0.000 0.433 11 I N 0.113 120.834 120.570 0.252 0.000 2.226 11 I HA -0.303 3.868 4.170 0.002 0.000 0.245 11 I C 2.191 178.348 176.117 0.067 0.000 1.100 11 I CA 1.572 62.980 61.300 0.180 0.000 1.374 11 I CB -0.282 37.768 38.000 0.084 0.000 1.057 11 I HN 0.269 nan 8.210 nan 0.000 0.413 12 D N 0.153 120.637 120.400 0.141 0.000 2.144 12 D HA -0.161 4.480 4.640 0.002 0.000 0.200 12 D C 2.184 178.587 176.300 0.172 0.000 0.978 12 D CA 0.815 54.916 54.000 0.168 0.000 0.833 12 D CB 0.122 41.010 40.800 0.147 0.000 0.961 12 D HN 0.079 nan 8.370 nan 0.000 0.470 13 V N -0.308 119.720 119.914 0.190 0.000 2.427 13 V HA -0.120 4.001 4.120 0.002 0.000 0.248 13 V C 1.950 178.131 176.094 0.144 0.000 1.051 13 V CA 1.522 63.951 62.300 0.215 0.000 1.048 13 V CB -0.591 31.380 31.823 0.246 0.000 0.666 13 V HN 0.288 nan 8.190 nan 0.000 0.456 14 F N 1.021 120.892 119.950 -0.130 0.000 2.102 14 F HA -0.186 4.342 4.527 0.001 0.000 0.298 14 F C 2.218 177.946 175.800 -0.121 0.000 1.105 14 F CA 2.429 60.189 58.000 -0.400 0.000 1.239 14 F CB -0.578 38.163 39.000 -0.432 0.000 0.991 14 F HN 0.376 nan 8.300 nan 0.000 0.474 15 H N -0.637 118.442 119.070 0.015 0.000 2.353 15 H HA -0.177 4.380 4.556 0.001 0.000 0.300 15 H C 2.267 177.471 175.328 -0.207 0.000 1.090 15 H CA 1.356 57.318 56.048 -0.144 0.000 1.327 15 H CB -0.156 29.596 29.762 -0.015 0.000 1.383 15 H HN 0.395 nan 8.280 nan 0.000 0.508 16 Q N -0.073 119.732 119.800 0.008 0.000 2.045 16 Q HA -0.225 4.116 4.340 0.002 0.000 0.206 16 Q C 1.737 177.551 176.000 -0.309 0.000 0.991 16 Q CA 2.023 57.737 55.803 -0.148 0.000 0.851 16 Q CB -0.136 28.519 28.738 -0.139 0.000 0.911 16 Q HN 0.568 nan 8.270 nan 0.000 0.418 17 Y N -0.528 119.649 120.300 -0.204 0.000 2.243 17 Y HA -0.057 4.494 4.550 0.001 0.000 0.293 17 Y C 2.634 178.346 175.900 -0.312 0.000 1.124 17 Y CA 0.973 58.933 58.100 -0.232 0.000 1.159 17 Y CB 0.025 38.352 38.460 -0.221 0.000 1.008 17 Y HN -0.004 nan 8.280 nan 0.000 0.527 18 S N -0.483 114.984 115.700 -0.388 0.000 2.423 18 S HA -0.115 4.356 4.470 0.002 0.000 0.231 18 S C 2.173 176.610 174.600 -0.273 0.000 1.014 18 S CA 1.050 58.973 58.200 -0.462 0.000 0.965 18 S CB -0.684 61.972 63.200 -0.907 0.000 0.785 18 S HN 0.619 nan 8.310 nan 0.000 0.495 19 G N 1.046 109.700 108.800 -0.243 0.000 2.848 19 G HA2 -0.068 3.893 3.960 0.002 0.000 0.208 19 G HA3 -0.068 3.893 3.960 0.002 0.000 0.208 19 G C 1.360 176.178 174.900 -0.137 0.000 1.152 19 G CA -0.153 44.842 45.100 -0.175 0.000 0.789 19 G HN 0.393 nan 8.290 nan 0.000 0.531 20 R N -0.091 120.325 120.500 -0.141 0.000 2.073 20 R HA 0.114 4.455 4.340 0.002 0.000 0.229 20 R C 0.291 176.544 176.300 -0.078 0.000 1.120 20 R CA 0.913 56.945 56.100 -0.114 0.000 0.967 20 R CB 0.074 30.305 30.300 -0.115 0.000 0.862 20 R HN 0.370 nan 8.270 nan 0.000 0.436 21 E N -1.618 118.541 120.200 -0.068 0.000 2.390 21 E HA 0.387 4.738 4.350 0.002 0.000 0.277 21 E C -0.409 176.170 176.600 -0.036 0.000 0.939 21 E CA -0.309 56.064 56.400 -0.045 0.000 0.769 21 E CB 2.243 31.922 29.700 -0.035 0.000 1.251 21 E HN 0.207 nan 8.360 nan 0.000 0.450 22 G N 2.305 111.092 108.800 -0.022 0.000 2.564 22 G HA2 -0.292 3.669 3.960 0.002 0.000 0.273 22 G HA3 -0.292 3.669 3.960 0.002 0.000 0.273 22 G C -0.271 174.629 174.900 -0.001 0.000 1.242 22 G CA 0.188 45.282 45.100 -0.009 0.000 0.951 22 G HN 0.685 nan 8.290 nan 0.000 0.564 23 D N 1.067 121.476 120.400 0.015 0.000 2.472 23 D HA 0.109 4.750 4.640 0.002 0.000 0.248 23 D C 1.540 177.859 176.300 0.031 0.000 1.174 23 D CA 0.279 54.305 54.000 0.043 0.000 0.883 23 D CB 0.492 41.332 40.800 0.067 0.000 1.149 23 D HN 0.460 nan 8.370 nan 0.000 0.488 24 K N 2.375 122.805 120.400 0.049 0.000 2.525 24 K HA -0.082 4.239 4.320 0.002 0.000 0.192 24 K C 0.375 176.926 176.600 -0.081 0.000 1.029 24 K CA 0.360 56.636 56.287 -0.018 0.000 1.029 24 K CB 0.225 32.721 32.500 -0.008 0.000 0.814 24 K HN 0.476 nan 8.250 nan 0.000 0.503 25 H N -0.101 119.019 119.070 0.083 0.000 2.581 25 H HA 0.243 4.801 4.556 0.003 0.000 0.275 25 H C -0.847 174.665 175.328 0.308 0.000 1.126 25 H CA -0.048 56.147 56.048 0.245 0.000 1.097 25 H CB 0.551 30.474 29.762 0.268 0.000 1.626 25 H HN -0.123 nan 8.280 nan 0.000 0.565 26 K N 0.651 121.136 120.400 0.142 0.000 2.469 26 K HA 0.414 4.735 4.320 0.002 0.000 0.254 26 K C -1.186 175.377 176.600 -0.062 0.000 0.939 26 K CA -0.814 55.554 56.287 0.135 0.000 0.812 26 K CB 2.931 35.519 32.500 0.148 0.000 1.301 26 K HN -0.047 nan 8.250 nan 0.000 0.433 27 L N 3.613 124.807 121.223 -0.049 0.000 2.260 27 L HA 0.282 4.623 4.340 0.002 0.000 0.289 27 L C 0.514 177.367 176.870 -0.029 0.000 1.057 27 L CA -0.510 54.276 54.840 -0.090 0.000 0.811 27 L CB 0.362 42.364 42.059 -0.095 0.000 1.184 27 L HN 0.565 nan 8.230 nan 0.000 0.429 28 K N 3.153 123.533 120.400 -0.033 0.000 2.118 28 K HA 0.256 4.577 4.320 0.002 0.000 0.240 28 K C 0.419 177.003 176.600 -0.026 0.000 1.035 28 K CA -0.648 55.628 56.287 -0.019 0.000 0.899 28 K CB 1.117 33.607 32.500 -0.016 0.000 1.085 28 K HN 0.366 nan 8.250 nan 0.000 0.498 29 K N 0.275 120.662 120.400 -0.022 0.000 2.074 29 K HA -0.189 4.132 4.320 0.002 0.000 0.209 29 K C 2.279 178.864 176.600 -0.025 0.000 1.048 29 K CA 2.378 58.648 56.287 -0.028 0.000 0.926 29 K CB -0.256 32.232 32.500 -0.021 0.000 0.713 29 K HN 0.778 nan 8.250 nan 0.000 0.444 30 S N 1.002 116.693 115.700 -0.015 0.000 2.383 30 S HA -0.156 4.315 4.470 0.002 0.000 0.227 30 S C 1.807 176.413 174.600 0.009 0.000 1.026 30 S CA 1.059 59.257 58.200 -0.004 0.000 0.981 30 S CB -0.261 62.938 63.200 -0.002 0.000 0.818 30 S HN 0.317 nan 8.310 nan 0.000 0.472 31 E N 1.053 121.258 120.200 0.007 0.000 2.072 31 E HA -0.049 4.302 4.350 0.002 0.000 0.191 31 E C 2.048 178.650 176.600 0.004 0.000 0.985 31 E CA 1.067 57.495 56.400 0.046 0.000 0.801 31 E CB -0.331 29.370 29.700 0.003 0.000 0.750 31 E HN 0.400 nan 8.360 nan 0.000 0.452 32 L N 1.877 123.068 121.223 -0.052 0.000 2.046 32 L HA -0.197 4.144 4.340 0.002 0.000 0.208 32 L C 2.250 179.059 176.870 -0.101 0.000 1.077 32 L CA 1.881 56.660 54.840 -0.102 0.000 0.747 32 L CB -0.316 41.674 42.059 -0.115 0.000 0.896 32 L HN -0.073 nan 8.230 nan 0.000 0.432 33 K N -0.824 119.541 120.400 -0.060 0.000 2.032 33 K HA -0.201 4.120 4.320 0.002 0.000 0.209 33 K C 1.873 178.447 176.600 -0.043 0.000 1.048 33 K CA 1.752 58.014 56.287 -0.042 0.000 0.927 33 K CB -0.118 32.370 32.500 -0.021 0.000 0.712 33 K HN 0.370 nan 8.250 nan 0.000 0.441 34 E N 0.952 121.140 120.200 -0.020 0.000 2.107 34 E HA -0.166 4.185 4.350 0.002 0.000 0.191 34 E C 2.112 178.603 176.600 -0.180 0.000 0.982 34 E CA 0.727 57.140 56.400 0.022 0.000 0.809 34 E CB -0.267 29.553 29.700 0.199 0.000 0.756 34 E HN 0.406 nan 8.360 nan 0.000 0.459 35 L N 0.861 121.774 121.223 -0.518 0.000 2.012 35 L HA -0.192 4.149 4.340 0.002 0.000 0.210 35 L C 2.351 179.027 176.870 -0.324 0.000 1.073 35 L CA 1.241 55.523 54.840 -0.930 0.000 0.748 35 L CB -0.189 41.401 42.059 -0.782 0.000 0.891 35 L HN 0.045 nan 8.230 nan 0.000 0.431 36 I N -0.008 120.484 120.570 -0.131 0.000 2.179 36 I HA -0.339 3.832 4.170 0.002 0.000 0.242 36 I C 2.083 178.181 176.117 -0.033 0.000 1.088 36 I CA 2.058 63.356 61.300 -0.002 0.000 1.357 36 I CB -0.505 37.527 38.000 0.053 0.000 1.051 36 I HN 0.392 nan 8.210 nan 0.000 0.409 37 N N 0.553 119.225 118.700 -0.047 0.000 2.188 37 N HA -0.134 4.607 4.740 0.002 0.000 0.184 37 N C 1.435 176.919 175.510 -0.043 0.000 1.018 37 N CA 0.937 53.966 53.050 -0.036 0.000 0.858 37 N CB -0.014 38.461 38.487 -0.019 0.000 0.989 37 N HN 0.353 nan 8.380 nan 0.000 0.426 38 N N 0.408 119.085 118.700 -0.038 0.000 2.402 38 N HA -0.014 4.727 4.740 0.002 0.000 0.174 38 N C 0.829 176.328 175.510 -0.018 0.000 1.027 38 N CA 0.855 53.905 53.050 0.000 0.000 0.891 38 N CB 0.235 38.783 38.487 0.102 0.000 1.016 38 N HN 0.224 nan 8.380 nan 0.000 0.439 39 E N -0.154 120.013 120.200 -0.055 0.000 2.511 39 E HA 0.252 4.603 4.350 0.002 0.000 0.209 39 E C 0.548 177.112 176.600 -0.061 0.000 0.986 39 E CA 0.062 56.440 56.400 -0.036 0.000 0.974 39 E CB 0.953 30.633 29.700 -0.034 0.000 1.030 39 E HN 0.242 nan 8.360 nan 0.000 0.490 40 L N 1.583 122.768 121.223 -0.064 0.000 3.218 40 L HA 0.158 4.499 4.340 0.002 0.000 0.279 40 L C 1.511 178.327 176.870 -0.089 0.000 1.287 40 L CA 0.030 54.829 54.840 -0.068 0.000 1.024 40 L CB 0.413 42.495 42.059 0.038 0.000 1.409 40 L HN -0.052 nan 8.230 nan 0.000 0.580 41 S N -2.219 113.379 115.700 -0.170 0.000 2.474 41 S HA -0.158 4.313 4.470 0.002 0.000 0.235 41 S C 1.435 175.835 174.600 -0.335 0.000 0.997 41 S CA 0.983 59.035 58.200 -0.248 0.000 0.949 41 S CB -0.303 62.707 63.200 -0.317 0.000 0.766 41 S HN 0.567 nan 8.310 nan 0.000 0.517 42 H N -0.774 118.237 119.070 -0.098 0.000 2.547 42 H HA 0.353 4.910 4.556 0.002 0.000 0.272 42 H C 0.915 176.358 175.328 0.192 0.000 0.971 42 H CA 0.835 56.876 56.048 -0.012 0.000 1.245 42 H CB 0.044 29.757 29.762 -0.080 0.000 1.440 42 H HN 0.381 nan 8.280 nan 0.000 0.540 43 F N -0.126 119.846 119.950 0.036 0.000 2.622 43 F HA 0.333 4.861 4.527 0.001 0.000 0.288 43 F C 0.295 176.044 175.800 -0.085 0.000 1.120 43 F CA 0.118 58.094 58.000 -0.039 0.000 1.423 43 F CB 0.246 39.227 39.000 -0.032 0.000 1.127 43 F HN -0.067 nan 8.300 nan 0.000 0.588 44 L N -0.055 121.236 121.223 0.114 0.000 2.401 44 L HA 0.318 4.659 4.340 0.002 0.000 0.266 44 L C 0.087 176.967 176.870 0.016 0.000 0.991 44 L CA -0.913 53.956 54.840 0.050 0.000 0.818 44 L CB 2.659 44.767 42.059 0.081 0.000 1.321 44 L HN -0.159 nan 8.230 nan 0.000 0.413 45 E N 2.528 122.730 120.200 0.004 0.000 2.452 45 E HA -0.062 4.289 4.350 0.002 0.000 0.261 45 E C -0.138 176.461 176.600 -0.002 0.000 0.987 45 E CA -0.048 56.349 56.400 -0.005 0.000 0.926 45 E CB 0.748 30.446 29.700 -0.003 0.000 0.934 45 E HN 0.520 nan 8.360 nan 0.000 0.452 46 E N 3.962 124.153 120.200 -0.014 0.000 2.502 46 E HA -0.060 4.291 4.350 0.002 0.000 0.261 46 E C -0.525 176.072 176.600 -0.005 0.000 0.974 46 E CA -0.006 56.385 56.400 -0.015 0.000 0.936 46 E CB 0.478 30.165 29.700 -0.022 0.000 0.926 46 E HN 0.429 nan 8.360 nan 0.000 0.459 47 I N 5.512 126.080 120.570 -0.003 0.000 2.325 47 I HA 0.075 4.246 4.170 0.002 0.000 0.291 47 I C 0.811 176.926 176.117 -0.004 0.000 1.019 47 I CA 0.097 61.396 61.300 -0.001 0.000 1.302 47 I CB 0.830 38.828 38.000 -0.002 0.000 1.401 47 I HN 0.568 nan 8.210 nan 0.000 0.485 48 K N 4.415 124.814 120.400 -0.003 0.000 2.438 48 K HA 0.247 4.568 4.320 0.002 0.000 0.206 48 K C -0.302 176.296 176.600 -0.002 0.000 1.081 48 K CA -0.116 56.169 56.287 -0.003 0.000 1.053 48 K CB 0.898 33.396 32.500 -0.003 0.000 0.908 48 K HN 0.447 nan 8.250 nan 0.000 0.556 49 E N 0.944 121.143 120.200 -0.002 0.000 2.248 49 E HA 0.069 4.420 4.350 0.002 0.000 0.267 49 E C 0.113 176.712 176.600 -0.003 0.000 0.877 49 E CA -0.298 56.101 56.400 -0.002 0.000 0.759 49 E CB 2.125 31.825 29.700 -0.000 0.000 1.182 49 E HN -0.101 nan 8.360 nan 0.000 0.418 50 Q N 2.191 121.989 119.800 -0.003 0.000 2.112 50 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 50 Q C 1.631 177.628 176.000 -0.004 0.000 0.987 50 Q CA 2.167 57.968 55.803 -0.004 0.000 0.858 50 Q CB 0.064 28.800 28.738 -0.003 0.000 0.905 50 Q HN 0.676 nan 8.270 nan 0.000 0.420 51 E N -1.263 118.935 120.200 -0.002 0.000 2.118 51 E HA -0.164 4.187 4.350 0.002 0.000 0.195 51 E C 1.702 178.301 176.600 -0.001 0.000 0.992 51 E CA 1.416 57.815 56.400 -0.001 0.000 0.804 51 E CB 0.102 29.803 29.700 0.001 0.000 0.741 51 E HN 0.315 nan 8.360 nan 0.000 0.458 52 V N 0.317 120.231 119.914 -0.001 0.000 2.323 52 V HA -0.207 3.914 4.120 0.002 0.000 0.244 52 V C 2.433 178.524 176.094 -0.006 0.000 1.041 52 V CA 1.264 63.564 62.300 0.001 0.000 1.025 52 V CB -0.221 31.604 31.823 0.003 0.000 0.656 52 V HN 0.186 nan 8.190 nan 0.000 0.451 53 V N 0.481 120.388 119.914 -0.011 0.000 2.332 53 V HA -0.299 3.822 4.120 0.002 0.000 0.248 53 V C 2.314 178.394 176.094 -0.024 0.000 1.055 53 V CA 2.309 64.596 62.300 -0.022 0.000 1.038 53 V CB -0.779 31.032 31.823 -0.021 0.000 0.651 53 V HN 0.553 nan 8.190 nan 0.000 0.450 54 D N -0.141 120.250 120.400 -0.014 0.000 2.104 54 D HA -0.182 4.459 4.640 0.002 0.000 0.194 54 D C 2.193 178.486 176.300 -0.011 0.000 0.994 54 D CA 1.491 55.484 54.000 -0.012 0.000 0.830 54 D CB -0.262 40.535 40.800 -0.006 0.000 0.959 54 D HN 0.300 nan 8.370 nan 0.000 0.452 55 K N 0.797 121.193 120.400 -0.006 0.000 2.097 55 K HA -0.055 4.266 4.320 0.002 0.000 0.205 55 K C 1.919 178.517 176.600 -0.004 0.000 1.050 55 K CA 0.640 56.926 56.287 -0.001 0.000 0.938 55 K CB -0.472 32.031 32.500 0.005 0.000 0.718 55 K HN -0.028 nan 8.250 nan 0.000 0.442 56 V N 0.812 120.717 119.914 -0.014 0.000 2.295 56 V HA -0.247 3.874 4.120 0.002 0.000 0.246 56 V C 2.388 178.443 176.094 -0.065 0.000 1.049 56 V CA 2.081 64.363 62.300 -0.031 0.000 1.024 56 V CB -0.517 31.276 31.823 -0.050 0.000 0.648 56 V HN 0.421 nan 8.190 nan 0.000 0.447 57 M N 0.473 120.033 119.600 -0.066 0.000 2.117 57 M HA -0.184 4.297 4.480 0.002 0.000 0.262 57 M C 2.103 178.386 176.300 -0.029 0.000 1.065 57 M CA 2.159 57.422 55.300 -0.062 0.000 1.114 57 M CB -0.680 31.893 32.600 -0.045 0.000 1.361 57 M HN 0.449 nan 8.290 nan 0.000 0.408 58 E N -1.273 118.917 120.200 -0.016 0.000 2.085 58 E HA -0.204 4.147 4.350 0.002 0.000 0.194 58 E C 1.546 178.148 176.600 0.004 0.000 0.994 58 E CA 1.940 58.339 56.400 -0.002 0.000 0.801 58 E CB -0.166 29.534 29.700 0.001 0.000 0.743 58 E HN 0.581 nan 8.360 nan 0.000 0.453 59 T N 1.479 116.036 114.554 0.005 0.000 2.777 59 T HA -0.138 4.213 4.350 0.002 0.000 0.266 59 T C 1.708 176.423 174.700 0.025 0.000 1.040 59 T CA 1.533 63.645 62.100 0.020 0.000 1.141 59 T CB -0.185 68.702 68.868 0.032 0.000 0.868 59 T HN 0.299 nan 8.240 nan 0.000 0.444 60 L N 0.294 121.523 121.223 0.010 0.000 2.509 60 L HA 0.389 4.730 4.340 0.002 0.000 0.222 60 L C 0.552 177.436 176.870 0.024 0.000 1.123 60 L CA 0.651 55.503 54.840 0.021 0.000 0.856 60 L CB -0.666 41.381 42.059 -0.019 0.000 0.985 60 L HN -0.111 nan 8.230 nan 0.000 0.456 61 D N 0.508 120.917 120.400 0.016 0.000 2.517 61 D HA 0.065 4.706 4.640 0.002 0.000 0.220 61 D C 0.688 177.005 176.300 0.028 0.000 1.158 61 D CA 0.026 54.041 54.000 0.025 0.000 0.992 61 D CB -0.074 40.736 40.800 0.017 0.000 1.058 61 D HN 0.139 nan 8.370 nan 0.000 0.516 62 N N 1.720 120.440 118.700 0.034 0.000 2.331 62 N HA -0.122 4.619 4.740 0.002 0.000 0.180 62 N C 0.890 176.418 175.510 0.030 0.000 1.019 62 N CA 0.717 53.785 53.050 0.031 0.000 0.881 62 N CB 0.101 38.607 38.487 0.032 0.000 0.972 62 N HN 0.559 nan 8.380 nan 0.000 0.435 63 D N -0.909 119.512 120.400 0.036 0.000 2.340 63 D HA 0.124 4.765 4.640 0.002 0.000 0.217 63 D C 1.123 177.441 176.300 0.030 0.000 1.081 63 D CA 0.273 54.293 54.000 0.034 0.000 0.842 63 D CB -0.342 40.482 40.800 0.040 0.000 0.934 63 D HN 0.168 nan 8.370 nan 0.000 0.511 64 G N 2.021 110.838 108.800 0.028 0.000 2.155 64 G HA2 -0.345 3.616 3.960 0.002 0.000 0.257 64 G HA3 -0.345 3.616 3.960 0.002 0.000 0.257 64 G C 0.626 175.540 174.900 0.023 0.000 0.983 64 G CA 0.610 45.724 45.100 0.023 0.000 0.676 64 G HN 0.558 nan 8.290 nan 0.000 0.528 65 D N 0.010 120.428 120.400 0.030 0.000 2.349 65 D HA 0.319 4.960 4.640 0.002 0.000 0.224 65 D C 1.840 178.156 176.300 0.027 0.000 1.029 65 D CA 0.727 54.745 54.000 0.030 0.000 0.879 65 D CB -0.727 40.097 40.800 0.040 0.000 0.906 65 D HN 1.586 nan 8.370 nan 0.000 0.528 66 G N -0.164 108.650 108.800 0.023 0.000 2.162 66 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 66 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 66 G C -0.032 174.878 174.900 0.017 0.000 0.976 66 G CA 0.419 45.529 45.100 0.016 0.000 0.655 66 G HN 0.509 nan 8.290 nan 0.000 0.533 67 E N -1.419 118.799 120.200 0.030 0.000 2.392 67 E HA 0.526 4.877 4.350 0.002 0.000 0.269 67 E C -0.731 175.907 176.600 0.062 0.000 0.924 67 E CA -0.689 55.735 56.400 0.039 0.000 0.784 67 E CB 2.154 31.884 29.700 0.051 0.000 1.292 67 E HN 0.277 nan 8.360 nan 0.000 0.447 68 C N 2.736 122.085 119.300 0.082 0.000 2.255 68 C HA 0.317 4.778 4.460 0.002 0.000 0.326 68 C C -0.174 174.975 174.990 0.266 0.000 1.258 68 C CA -0.477 58.626 59.018 0.142 0.000 1.676 68 C CB -1.182 26.633 27.740 0.125 0.000 2.314 68 C HN 0.730 nan 8.230 nan 0.000 0.509 69 D N 3.155 123.710 120.400 0.259 0.000 2.478 69 D HA 0.108 4.749 4.640 0.002 0.000 0.274 69 D C 0.817 177.276 176.300 0.265 0.000 1.234 69 D CA -0.773 53.432 54.000 0.341 0.000 1.069 69 D CB 0.067 41.010 40.800 0.239 0.000 1.113 69 D HN 0.416 nan 8.370 nan 0.000 0.571 70 F N 0.241 120.154 119.950 -0.062 0.000 2.102 70 F HA -0.158 4.370 4.527 0.001 0.000 0.298 70 F C 2.517 178.230 175.800 -0.145 0.000 1.105 70 F CA 2.265 59.966 58.000 -0.498 0.000 1.239 70 F CB -0.239 38.482 39.000 -0.465 0.000 0.991 70 F HN 0.468 nan 8.300 nan 0.000 0.474 71 Q N -0.157 119.677 119.800 0.056 0.000 2.084 71 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 71 Q C 1.826 177.808 176.000 -0.031 0.000 0.978 71 Q CA 1.909 57.714 55.803 0.004 0.000 0.844 71 Q CB -0.958 27.823 28.738 0.073 0.000 0.898 71 Q HN 0.512 nan 8.270 nan 0.000 0.426 72 E N 0.370 120.593 120.200 0.038 0.000 2.153 72 E HA -0.140 4.211 4.350 0.002 0.000 0.194 72 E C 1.629 178.286 176.600 0.096 0.000 0.988 72 E CA 1.048 57.488 56.400 0.066 0.000 0.811 72 E CB -0.186 29.572 29.700 0.097 0.000 0.746 72 E HN 0.343 nan 8.360 nan 0.000 0.466 73 F N 1.100 121.005 119.950 -0.075 0.000 2.146 73 F HA -0.176 4.352 4.527 0.001 0.000 0.298 73 F C 2.023 177.754 175.800 -0.116 0.000 1.096 73 F CA 1.155 59.133 58.000 -0.036 0.000 1.275 73 F CB -0.007 38.935 39.000 -0.095 0.000 1.008 73 F HN -0.050 nan 8.300 nan 0.000 0.480 74 M N 0.361 119.732 119.600 -0.383 0.000 2.108 74 M HA -0.188 4.293 4.480 0.002 0.000 0.261 74 M C 2.521 178.662 176.300 -0.265 0.000 1.066 74 M CA 1.738 56.792 55.300 -0.410 0.000 1.107 74 M CB -1.904 30.495 32.600 -0.334 0.000 1.356 74 M HN 0.323 nan 8.290 nan 0.000 0.406 75 A N -0.405 122.331 122.820 -0.140 0.000 1.930 75 A HA -0.184 4.137 4.320 0.002 0.000 0.217 75 A C 2.066 179.617 177.584 -0.054 0.000 1.175 75 A CA 1.209 53.203 52.037 -0.072 0.000 0.627 75 A CB -0.999 17.995 19.000 -0.011 0.000 0.815 75 A HN 0.432 nan 8.150 nan 0.000 0.443 76 F N 0.853 120.682 119.950 -0.201 0.000 2.134 76 F HA -0.150 4.378 4.527 0.002 0.000 0.299 76 F C 2.209 177.854 175.800 -0.258 0.000 1.097 76 F CA 1.834 59.719 58.000 -0.191 0.000 1.264 76 F CB -0.458 38.454 39.000 -0.148 0.000 1.001 76 F HN 0.023 nan 8.300 nan 0.000 0.479 77 V N 0.591 120.178 119.914 -0.544 0.000 2.343 77 V HA -0.315 3.806 4.120 0.002 0.000 0.247 77 V C 2.769 178.648 176.094 -0.360 0.000 1.051 77 V CA 1.827 63.789 62.300 -0.563 0.000 1.036 77 V CB -1.603 29.874 31.823 -0.577 0.000 0.654 77 V HN 0.492 nan 8.190 nan 0.000 0.451 78 A N -0.543 122.117 122.820 -0.267 0.000 1.902 78 A HA -0.240 4.081 4.320 0.002 0.000 0.217 78 A C 2.261 179.747 177.584 -0.163 0.000 1.181 78 A CA 2.150 54.082 52.037 -0.175 0.000 0.623 78 A CB -0.528 18.397 19.000 -0.125 0.000 0.818 78 A HN 0.433 nan 8.150 nan 0.000 0.443 79 M N 0.204 119.694 119.600 -0.183 0.000 2.086 79 M HA -0.108 4.373 4.480 0.002 0.000 0.261 79 M C 1.977 178.160 176.300 -0.194 0.000 1.067 79 M CA 2.010 57.222 55.300 -0.146 0.000 1.116 79 M CB -0.701 31.845 32.600 -0.090 0.000 1.348 79 M HN 0.227 nan 8.290 nan 0.000 0.407 80 V N 0.077 119.789 119.914 -0.336 0.000 2.453 80 V HA -0.208 3.913 4.120 0.002 0.000 0.247 80 V C 2.331 178.309 176.094 -0.194 0.000 1.048 80 V CA 2.049 64.173 62.300 -0.293 0.000 1.049 80 V CB -1.314 30.258 31.823 -0.419 0.000 0.672 80 V HN 0.499 nan 8.190 nan 0.000 0.457 81 T N -0.196 114.254 114.554 -0.173 0.000 2.746 81 T HA -0.194 4.157 4.350 0.002 0.000 0.267 81 T C 1.989 176.650 174.700 -0.064 0.000 1.039 81 T CA 2.145 64.178 62.100 -0.112 0.000 1.142 81 T CB -0.375 68.433 68.868 -0.100 0.000 0.866 81 T HN 0.538 nan 8.240 nan 0.000 0.444 82 T N 1.929 116.452 114.554 -0.052 0.000 2.746 82 T HA 0.006 4.357 4.350 0.002 0.000 0.267 82 T C 2.406 177.135 174.700 0.049 0.000 1.039 82 T CA 1.101 63.219 62.100 0.030 0.000 1.142 82 T CB -0.511 68.362 68.868 0.007 0.000 0.866 82 T HN 0.427 nan 8.240 nan 0.000 0.444 83 A N 0.478 123.281 122.820 -0.028 0.000 1.902 83 A HA -0.142 4.179 4.320 0.002 0.000 0.217 83 A C 2.711 180.273 177.584 -0.037 0.000 1.181 83 A CA 1.612 53.627 52.037 -0.035 0.000 0.623 83 A CB -1.424 17.527 19.000 -0.082 0.000 0.818 83 A HN 0.638 nan 8.150 nan 0.000 0.443 84 C N -0.927 118.303 119.300 -0.117 0.000 2.429 84 C HA -0.157 4.304 4.460 0.002 0.000 0.277 84 C C 2.624 177.702 174.990 0.146 0.000 1.262 84 C CA 1.500 60.435 59.018 -0.138 0.000 1.733 84 C CB -1.441 26.036 27.740 -0.439 0.000 2.010 84 C HN 0.757 nan 8.230 nan 0.000 0.483 85 H N -0.386 118.702 119.070 0.030 0.000 2.326 85 H HA -0.084 4.473 4.556 0.002 0.000 0.301 85 H C 1.933 177.385 175.328 0.207 0.000 1.081 85 H CA 1.607 57.716 56.048 0.102 0.000 1.334 85 H CB -0.086 29.714 29.762 0.064 0.000 1.385 85 H HN 0.431 nan 8.280 nan 0.000 0.504 86 E N 0.278 120.510 120.200 0.053 0.000 2.274 86 E HA -0.118 4.233 4.350 0.002 0.000 0.194 86 E C 1.890 178.498 176.600 0.014 0.000 0.996 86 E CA 0.233 56.620 56.400 -0.021 0.000 0.840 86 E CB -0.363 29.345 29.700 0.014 0.000 0.772 86 E HN 0.476 nan 8.360 nan 0.000 0.491 87 F N 0.184 120.057 119.950 -0.129 0.000 2.234 87 F HA -0.004 4.524 4.527 0.002 0.000 0.296 87 F C 0.472 176.038 175.800 -0.390 0.000 1.089 87 F CA 0.463 58.278 58.000 -0.308 0.000 1.343 87 F CB 0.130 38.837 39.000 -0.489 0.000 1.040 87 F HN -0.225 nan 8.300 nan 0.000 0.498 88 F N 1.988 121.932 119.950 -0.010 0.000 2.390 88 F HA 0.222 4.750 4.527 0.002 0.000 0.361 88 F C 0.401 176.210 175.800 0.015 0.000 1.124 88 F CA -0.902 57.051 58.000 -0.079 0.000 1.149 88 F CB 0.196 39.181 39.000 -0.026 0.000 1.160 88 F HN -0.092 nan 8.300 nan 0.000 0.501 89 E N 5.364 125.604 120.200 0.067 0.000 2.366 89 E HA 0.111 4.462 4.350 0.002 0.000 0.266 89 E C -0.516 176.191 176.600 0.178 0.000 1.015 89 E CA -0.018 56.417 56.400 0.058 0.000 0.906 89 E CB 0.335 30.012 29.700 -0.039 0.000 0.979 89 E HN 0.647 nan 8.360 nan 0.000 0.443 90 H N 0.000 119.046 119.070 -0.040 0.000 2.539 90 H HA 0.000 4.557 4.556 0.002 0.000 0.296 90 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 90 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496