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 2dct_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIKDLKRLA RYNPEKMAKI PVFQSERMLY DLYALLPGQA QKVHVHEGSD DATA SEQUENCE KVYYALEGEV VVRVGEEEAL LAPGMAAFAP AGAPHGVRNE SASPALLLVV DATA SEQUENCE TAPRP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 E N 2.323 122.517 120.200 -0.010 0.000 2.070 2 E HA 0.521 4.874 4.350 0.005 0.000 0.282 2 E C -1.327 175.370 176.600 0.161 0.000 1.104 2 E CA 0.131 56.596 56.400 0.109 0.000 0.876 2 E CB 0.819 30.553 29.700 0.056 0.000 1.055 2 E HN 0.646 nan 8.360 nan 0.000 0.401 3 I N 2.673 123.387 120.570 0.240 0.000 2.586 3 I HA 0.280 4.452 4.170 0.005 0.000 0.288 3 I C -1.291 174.944 176.117 0.196 0.000 1.147 3 I CA -0.514 60.923 61.300 0.229 0.000 1.047 3 I CB 0.988 39.045 38.000 0.095 0.000 1.244 3 I HN 0.199 nan 8.210 nan 0.000 0.429 4 K N 5.165 125.684 120.400 0.199 0.000 2.482 4 K HA 0.355 4.678 4.320 0.005 0.000 0.257 4 K C -1.482 175.149 176.600 0.053 0.000 0.969 4 K CA -0.959 55.366 56.287 0.063 0.000 0.842 4 K CB 1.966 34.425 32.500 -0.068 0.000 1.359 4 K HN 0.433 nan 8.250 nan 0.000 0.441 5 D N 3.010 123.428 120.400 0.031 0.000 2.380 5 D HA 0.117 4.760 4.640 0.005 0.000 0.230 5 D C 0.989 177.300 176.300 0.019 0.000 1.154 5 D CA -0.115 53.906 54.000 0.036 0.000 0.859 5 D CB 0.799 41.619 40.800 0.032 0.000 1.045 5 D HN 0.475 nan 8.370 nan 0.000 0.495 6 L N 3.752 124.994 121.223 0.032 0.000 1.971 6 L HA -0.235 4.108 4.340 0.005 0.000 0.215 6 L C 2.447 179.325 176.870 0.012 0.000 1.072 6 L CA 1.272 56.123 54.840 0.018 0.000 0.758 6 L CB -0.410 41.682 42.059 0.056 0.000 0.889 6 L HN 0.380 nan 8.230 nan 0.000 0.433 7 K N 0.005 120.425 120.400 0.033 0.000 2.113 7 K HA -0.188 4.135 4.320 0.005 0.000 0.208 7 K C 2.154 178.768 176.600 0.024 0.000 1.047 7 K CA 1.354 57.662 56.287 0.035 0.000 0.928 7 K CB -0.210 32.320 32.500 0.051 0.000 0.716 7 K HN 0.307 nan 8.250 nan 0.000 0.446 8 R N 0.607 121.119 120.500 0.019 0.000 2.241 8 R HA -0.042 4.301 4.340 0.005 0.000 0.224 8 R C 1.973 178.272 176.300 -0.002 0.000 1.101 8 R CA 0.728 56.836 56.100 0.014 0.000 0.995 8 R CB -0.154 30.155 30.300 0.015 0.000 0.870 8 R HN 0.209 nan 8.270 nan 0.000 0.463 9 L N 0.246 121.458 121.223 -0.019 0.000 2.446 9 L HA 0.155 4.497 4.340 0.005 0.000 0.219 9 L C 0.958 177.792 176.870 -0.060 0.000 1.116 9 L CA -0.400 54.416 54.840 -0.040 0.000 0.844 9 L CB -0.140 41.884 42.059 -0.058 0.000 0.970 9 L HN 0.033 nan 8.230 nan 0.000 0.457 10 A N 1.305 124.084 122.820 -0.069 0.000 2.520 10 A HA 0.300 4.623 4.320 0.005 0.000 0.245 10 A C -0.008 177.474 177.584 -0.171 0.000 1.072 10 A CA 0.294 52.235 52.037 -0.161 0.000 0.761 10 A CB 0.010 18.915 19.000 -0.158 0.000 1.004 10 A HN 0.171 nan 8.150 nan 0.000 0.499 11 R N 1.902 122.245 120.500 -0.261 0.000 2.502 11 R HA 0.288 4.631 4.340 0.005 0.000 0.298 11 R C -1.889 174.268 176.300 -0.239 0.000 1.018 11 R CA -0.310 55.699 56.100 -0.153 0.000 0.899 11 R CB 1.067 31.324 30.300 -0.072 0.000 1.181 11 R HN 0.731 nan 8.270 nan 0.000 0.444 12 Y N 1.212 121.515 120.300 0.005 0.000 2.308 12 Y HA 0.283 4.836 4.550 0.005 0.000 0.329 12 Y C 0.999 176.898 175.900 -0.002 0.000 1.111 12 Y CA -0.299 57.803 58.100 0.003 0.000 1.179 12 Y CB 1.098 39.560 38.460 0.003 0.000 1.201 12 Y HN 0.325 nan 8.280 nan 0.000 0.483 13 N N 4.437 123.217 118.700 0.134 0.000 2.446 13 N HA 0.297 5.039 4.740 0.005 0.000 0.265 13 N C -2.333 173.221 175.510 0.073 0.000 0.975 13 N CA -2.564 50.530 53.050 0.073 0.000 0.928 13 N CB 1.941 40.446 38.487 0.029 0.000 1.160 13 N HN 0.223 nan 8.380 nan 0.000 0.495 14 P HA -0.132 nan 4.420 nan 0.000 0.218 14 P C 0.879 178.194 177.300 0.025 0.000 1.148 14 P CA 1.116 64.238 63.100 0.036 0.000 0.822 14 P CB 0.493 32.207 31.700 0.023 0.000 0.784 15 E N 0.091 120.303 120.200 0.021 0.000 2.072 15 E HA -0.120 4.232 4.350 0.005 0.000 0.191 15 E C 0.450 177.057 176.600 0.012 0.000 0.985 15 E CA 0.901 57.309 56.400 0.012 0.000 0.801 15 E CB 0.099 29.804 29.700 0.008 0.000 0.750 15 E HN 0.245 nan 8.360 nan 0.000 0.452 16 K N -0.707 119.702 120.400 0.015 0.000 2.642 16 K HA 0.209 4.531 4.320 0.005 0.000 0.290 16 K C -0.530 176.077 176.600 0.012 0.000 1.006 16 K CA -0.895 55.398 56.287 0.009 0.000 0.869 16 K CB 0.607 33.105 32.500 -0.003 0.000 1.499 16 K HN 0.017 nan 8.250 nan 0.000 0.403 17 M N 0.437 120.040 119.600 0.005 0.000 2.245 17 M HA 0.436 4.919 4.480 0.005 0.000 0.312 17 M C -0.399 175.867 176.300 -0.056 0.000 1.070 17 M CA 0.504 55.803 55.300 -0.003 0.000 1.162 17 M CB 0.571 33.161 32.600 -0.017 0.000 1.448 17 M HN 0.664 nan 8.290 nan 0.000 0.446 18 A N 2.077 124.848 122.820 -0.082 0.000 2.374 18 A HA 0.696 5.019 4.320 0.005 0.000 0.317 18 A C -0.971 176.511 177.584 -0.170 0.000 1.094 18 A CA -1.055 50.912 52.037 -0.117 0.000 0.765 18 A CB 1.245 20.185 19.000 -0.100 0.000 1.268 18 A HN 0.867 nan 8.150 nan 0.000 0.438 19 K N 2.300 122.597 120.400 -0.172 0.000 2.339 19 K HA 0.458 4.780 4.320 0.005 0.000 0.264 19 K C -1.182 175.394 176.600 -0.039 0.000 0.986 19 K CA -0.486 55.710 56.287 -0.151 0.000 0.866 19 K CB 1.385 33.747 32.500 -0.229 0.000 1.103 19 K HN 0.489 nan 8.250 nan 0.000 0.441 20 I N 5.155 125.728 120.570 0.005 0.000 2.330 20 I HA 0.252 4.425 4.170 0.005 0.000 0.286 20 I C -2.384 173.743 176.117 0.016 0.000 1.025 20 I CA -3.244 58.050 61.300 -0.011 0.000 1.197 20 I CB 0.650 38.622 38.000 -0.047 0.000 1.358 20 I HN 0.213 nan 8.210 nan 0.000 0.467 21 P HA 0.100 nan 4.420 nan 0.000 0.267 21 P C 0.967 178.255 177.300 -0.020 0.000 1.205 21 P CA 0.105 63.226 63.100 0.035 0.000 0.765 21 P CB 1.344 33.070 31.700 0.042 0.000 0.828 22 V N 3.182 123.074 119.914 -0.037 0.000 2.403 22 V HA 0.077 4.200 4.120 0.005 0.000 0.239 22 V C 0.531 176.353 176.094 -0.453 0.000 1.041 22 V CA 1.452 63.591 62.300 -0.268 0.000 1.051 22 V CB -0.500 31.179 31.823 -0.240 0.000 0.704 22 V HN 0.338 nan 8.190 nan 0.000 0.472 23 F N -0.574 119.450 119.950 0.122 0.000 2.579 23 F HA 0.608 5.136 4.527 0.001 0.000 0.324 23 F C 0.064 175.893 175.800 0.047 0.000 1.058 23 F CA -1.216 56.805 58.000 0.036 0.000 0.944 23 F CB 1.525 40.486 39.000 -0.064 0.000 1.245 23 F HN -0.113 nan 8.300 nan 0.000 0.477 24 Q N 1.700 121.643 119.800 0.238 0.000 2.400 24 Q HA 0.489 4.832 4.340 0.005 0.000 0.255 24 Q C -1.058 175.006 176.000 0.107 0.000 1.008 24 Q CA -0.271 55.614 55.803 0.137 0.000 0.841 24 Q CB 1.317 30.112 28.738 0.095 0.000 1.220 24 Q HN 0.681 nan 8.270 nan 0.000 0.474 25 S N 2.856 118.613 115.700 0.096 0.000 2.526 25 S HA 0.266 4.739 4.470 0.005 0.000 0.293 25 S C 0.226 174.853 174.600 0.045 0.000 1.092 25 S CA -0.563 57.669 58.200 0.053 0.000 0.980 25 S CB 1.396 64.627 63.200 0.053 0.000 1.048 25 S HN 0.765 nan 8.310 nan 0.000 0.483 26 E N 2.282 122.496 120.200 0.024 0.000 2.481 26 E HA 0.087 4.440 4.350 0.005 0.000 0.195 26 E C 1.075 177.688 176.600 0.022 0.000 1.047 26 E CA 0.254 56.667 56.400 0.023 0.000 0.867 26 E CB 0.230 29.937 29.700 0.012 0.000 0.858 26 E HN 0.527 nan 8.360 nan 0.000 0.513 27 R N 0.188 120.700 120.500 0.019 0.000 2.437 27 R HA 0.285 4.628 4.340 0.005 0.000 0.257 27 R C 0.661 176.976 176.300 0.025 0.000 0.927 27 R CA 0.110 56.220 56.100 0.016 0.000 1.078 27 R CB 0.469 30.769 30.300 0.001 0.000 1.161 27 R HN 0.124 nan 8.270 nan 0.000 0.529 28 M N -1.799 117.828 119.600 0.045 0.000 2.895 28 M HA 0.362 4.845 4.480 0.005 0.000 0.271 28 M C -1.971 174.387 176.300 0.097 0.000 1.174 28 M CA -0.928 54.409 55.300 0.062 0.000 0.816 28 M CB 1.542 34.191 32.600 0.082 0.000 1.647 28 M HN -0.229 nan 8.290 nan 0.000 0.506 29 L N 1.680 122.963 121.223 0.099 0.000 2.322 29 L HA 0.576 4.919 4.340 0.005 0.000 0.281 29 L C -1.781 175.194 176.870 0.175 0.000 1.014 29 L CA -0.687 54.229 54.840 0.126 0.000 0.815 29 L CB 1.811 43.925 42.059 0.092 0.000 1.247 29 L HN 0.757 nan 8.230 nan 0.000 0.421 30 Y N 2.662 123.003 120.300 0.070 0.000 2.681 30 Y HA 0.346 4.899 4.550 0.005 0.000 0.347 30 Y C -0.926 174.999 175.900 0.042 0.000 1.029 30 Y CA -0.741 57.402 58.100 0.071 0.000 1.279 30 Y CB 0.638 39.204 38.460 0.176 0.000 1.096 30 Y HN 0.532 nan 8.280 nan 0.000 0.580 31 D N 3.720 124.106 120.400 -0.023 0.000 2.374 31 D HA 0.514 5.157 4.640 0.005 0.000 0.239 31 D C -0.843 175.448 176.300 -0.015 0.000 0.991 31 D CA -0.429 53.598 54.000 0.044 0.000 0.960 31 D CB 2.372 43.299 40.800 0.212 0.000 1.284 31 D HN 0.420 nan 8.370 nan 0.000 0.512 32 L N 1.043 122.312 121.223 0.076 0.000 2.317 32 L HA 0.361 4.704 4.340 0.005 0.000 0.281 32 L C -1.006 176.041 176.870 0.294 0.000 1.024 32 L CA -0.869 54.017 54.840 0.077 0.000 0.810 32 L CB 0.933 42.994 42.059 0.002 0.000 1.240 32 L HN 0.188 nan 8.230 nan 0.000 0.427 33 Y N 1.622 121.909 120.300 -0.022 0.000 2.334 33 Y HA 0.527 5.079 4.550 0.004 0.000 0.336 33 Y C 0.276 176.147 175.900 -0.049 0.000 0.960 33 Y CA -1.453 56.645 58.100 -0.003 0.000 1.164 33 Y CB 1.930 40.437 38.460 0.078 0.000 1.155 33 Y HN 0.525 nan 8.280 nan 0.000 0.478 34 A N 5.498 128.308 122.820 -0.016 0.000 2.273 34 A HA 0.713 5.036 4.320 0.005 0.000 0.320 34 A C -1.308 176.322 177.584 0.078 0.000 1.358 34 A CA -0.524 51.371 52.037 -0.237 0.000 0.910 34 A CB -0.235 18.275 19.000 -0.818 0.000 1.159 34 A HN 0.591 nan 8.150 nan 0.000 0.526 35 L N 3.395 124.817 121.223 0.331 0.000 2.305 35 L HA 0.458 4.801 4.340 0.005 0.000 0.284 35 L C 0.045 177.079 176.870 0.274 0.000 1.013 35 L CA 0.155 55.153 54.840 0.262 0.000 0.819 35 L CB 1.301 43.451 42.059 0.152 0.000 1.227 35 L HN 0.625 nan 8.230 nan 0.000 0.417 36 L N 3.963 125.301 121.223 0.192 0.000 2.468 36 L HA 0.454 4.797 4.340 0.005 0.000 0.254 36 L C -1.937 174.934 176.870 0.001 0.000 1.171 36 L CA -1.851 52.998 54.840 0.015 0.000 0.809 36 L CB 0.720 42.790 42.059 0.017 0.000 1.155 36 L HN 0.333 nan 8.230 nan 0.000 0.473 37 P HA -0.010 nan 4.420 nan 0.000 0.264 37 P C 0.546 177.839 177.300 -0.012 0.000 1.183 37 P CA 1.064 64.148 63.100 -0.027 0.000 0.763 37 P CB 0.530 32.206 31.700 -0.041 0.000 0.807 38 G N 1.401 110.196 108.800 -0.009 0.000 2.205 38 G HA2 -0.255 3.707 3.960 0.005 0.000 0.261 38 G HA3 -0.255 3.707 3.960 0.005 0.000 0.261 38 G C 0.131 175.031 174.900 -0.000 0.000 0.980 38 G CA -0.176 44.919 45.100 -0.007 0.000 0.632 38 G HN 0.579 nan 8.290 nan 0.000 0.533 39 Q N 0.070 119.877 119.800 0.011 0.000 2.212 39 Q HA 0.742 5.085 4.340 0.005 0.000 0.238 39 Q C 0.125 176.135 176.000 0.017 0.000 0.955 39 Q CA 0.167 55.981 55.803 0.019 0.000 0.906 39 Q CB 1.864 30.626 28.738 0.041 0.000 1.215 39 Q HN 1.215 nan 8.270 nan 0.000 0.478 40 A N 1.049 123.877 122.820 0.012 0.000 2.586 40 A HA 0.314 4.637 4.320 0.005 0.000 0.291 40 A C -1.894 175.698 177.584 0.014 0.000 1.062 40 A CA -0.738 51.306 52.037 0.011 0.000 0.666 40 A CB 1.588 20.581 19.000 -0.012 0.000 1.281 40 A HN 0.662 nan 8.150 nan 0.000 0.421 41 Q N 1.443 121.267 119.800 0.041 0.000 2.368 41 Q HA 0.457 4.800 4.340 0.005 0.000 0.256 41 Q C -0.630 175.380 176.000 0.017 0.000 0.980 41 Q CA -0.443 55.402 55.803 0.069 0.000 0.887 41 Q CB 0.524 29.392 28.738 0.216 0.000 1.221 41 Q HN 0.554 nan 8.270 nan 0.000 0.458 42 K N 1.732 122.113 120.400 -0.031 0.000 2.518 42 K HA 0.045 4.368 4.320 0.005 0.000 0.276 42 K C -0.428 175.931 176.600 -0.401 0.000 0.974 42 K CA -0.214 55.950 56.287 -0.204 0.000 0.986 42 K CB 0.605 32.967 32.500 -0.229 0.000 0.901 42 K HN 0.445 nan 8.250 nan 0.000 0.497 43 V N 4.812 124.490 119.914 -0.394 0.000 2.529 43 V HA -0.014 4.109 4.120 0.005 0.000 0.292 43 V C 0.262 176.016 176.094 -0.567 0.000 1.028 43 V CA 0.588 62.679 62.300 -0.349 0.000 1.074 43 V CB -0.161 31.545 31.823 -0.195 0.000 0.958 43 V HN 0.656 nan 8.190 nan 0.000 0.481 44 H N 2.213 121.174 119.070 -0.181 0.000 3.008 44 H HA 0.557 5.115 4.556 0.005 0.000 0.354 44 H C -1.052 174.169 175.328 -0.177 0.000 1.252 44 H CA -0.618 55.343 56.048 -0.146 0.000 1.117 44 H CB 2.221 31.916 29.762 -0.112 0.000 1.857 44 H HN 0.371 nan 8.280 nan 0.000 0.547 45 V N 1.870 121.850 119.914 0.109 0.000 2.483 45 V HA 0.163 4.286 4.120 0.005 0.000 0.295 45 V C -0.189 176.013 176.094 0.180 0.000 1.035 45 V CA -0.522 61.862 62.300 0.139 0.000 0.896 45 V CB 1.528 33.412 31.823 0.102 0.000 0.986 45 V HN 0.636 nan 8.190 nan 0.000 0.447 46 H N 3.558 122.734 119.070 0.177 0.000 2.866 46 H HA 0.372 4.931 4.556 0.004 0.000 0.287 46 H C 0.690 176.073 175.328 0.092 0.000 1.106 46 H CA -0.455 55.673 56.048 0.134 0.000 1.396 46 H CB 1.212 31.089 29.762 0.192 0.000 1.469 46 H HN 0.790 nan 8.280 nan 0.000 0.500 47 E N 2.154 122.507 120.200 0.255 0.000 2.268 47 E HA -0.046 4.306 4.350 0.005 0.000 0.195 47 E C 1.567 178.288 176.600 0.201 0.000 0.995 47 E CA 0.842 57.348 56.400 0.176 0.000 0.836 47 E CB 0.388 30.142 29.700 0.090 0.000 0.763 47 E HN 0.718 nan 8.360 nan 0.000 0.491 48 G N 0.957 109.975 108.800 0.363 0.000 2.985 48 G HA2 -0.021 3.942 3.960 0.005 0.000 0.209 48 G HA3 -0.021 3.942 3.960 0.005 0.000 0.209 48 G C 0.346 175.293 174.900 0.078 0.000 1.165 48 G CA 0.333 45.573 45.100 0.233 0.000 0.776 48 G HN 0.229 nan 8.290 nan 0.000 0.541 49 S N -0.807 114.847 115.700 -0.077 0.000 2.596 49 S HA 0.578 5.051 4.470 0.005 0.000 0.270 49 S C -2.224 172.261 174.600 -0.192 0.000 1.155 49 S CA -0.938 57.123 58.200 -0.232 0.000 0.827 49 S CB 2.678 65.572 63.200 -0.510 0.000 1.130 49 S HN -0.120 nan 8.310 nan 0.000 0.467 50 D N 0.765 121.087 120.400 -0.130 0.000 2.185 50 D HA 0.597 5.239 4.640 0.005 0.000 0.247 50 D C -0.651 175.565 176.300 -0.139 0.000 1.027 50 D CA -0.268 53.679 54.000 -0.087 0.000 0.861 50 D CB 1.616 42.506 40.800 0.151 0.000 1.202 50 D HN 0.590 nan 8.370 nan 0.000 0.453 51 K N 0.878 121.133 120.400 -0.242 0.000 2.375 51 K HA 0.675 4.998 4.320 0.005 0.000 0.249 51 K C -1.748 174.714 176.600 -0.229 0.000 0.942 51 K CA -0.764 55.325 56.287 -0.329 0.000 0.806 51 K CB 1.649 33.802 32.500 -0.578 0.000 1.227 51 K HN 0.152 nan 8.250 nan 0.000 0.430 52 V N 4.164 123.934 119.914 -0.240 0.000 2.531 52 V HA 0.368 4.491 4.120 0.005 0.000 0.301 52 V C -1.444 174.518 176.094 -0.221 0.000 1.034 52 V CA -0.807 61.438 62.300 -0.092 0.000 0.865 52 V CB 1.259 33.082 31.823 0.000 0.000 0.995 52 V HN 0.665 nan 8.190 nan 0.000 0.424 53 Y N 4.176 124.471 120.300 -0.008 0.000 2.330 53 Y HA 0.592 5.145 4.550 0.005 0.000 0.336 53 Y C -0.465 175.462 175.900 0.045 0.000 1.036 53 Y CA -0.486 57.585 58.100 -0.047 0.000 1.125 53 Y CB 1.441 39.874 38.460 -0.046 0.000 1.194 53 Y HN 0.662 nan 8.280 nan 0.000 0.469 54 Y N 2.398 122.723 120.300 0.042 0.000 2.361 54 Y HA 0.738 5.291 4.550 0.004 0.000 0.337 54 Y C -0.831 175.077 175.900 0.014 0.000 0.965 54 Y CA -1.628 56.481 58.100 0.014 0.000 1.091 54 Y CB 1.177 39.617 38.460 -0.034 0.000 1.182 54 Y HN 0.703 nan 8.280 nan 0.000 0.450 55 A N 7.333 129.789 122.820 -0.608 0.000 2.347 55 A HA 0.371 4.694 4.320 0.005 0.000 0.287 55 A C 0.082 177.273 177.584 -0.655 0.000 1.199 55 A CA -0.305 51.457 52.037 -0.458 0.000 0.851 55 A CB -0.069 18.763 19.000 -0.280 0.000 1.118 55 A HN 1.073 nan 8.150 nan 0.000 0.525 56 L N 0.771 121.808 121.223 -0.309 0.000 2.168 56 L HA 0.192 4.534 4.340 0.005 0.000 0.203 56 L C 0.906 177.732 176.870 -0.073 0.000 1.078 56 L CA 0.838 55.594 54.840 -0.140 0.000 0.780 56 L CB 0.107 42.177 42.059 0.018 0.000 0.939 56 L HN 0.790 nan 8.230 nan 0.000 0.451 57 E N -1.398 118.776 120.200 -0.044 0.000 2.331 57 E HA 0.499 4.852 4.350 0.005 0.000 0.275 57 E C -0.164 176.434 176.600 -0.002 0.000 0.895 57 E CA 0.178 56.577 56.400 -0.003 0.000 0.753 57 E CB 1.696 31.428 29.700 0.053 0.000 1.216 57 E HN 0.189 nan 8.360 nan 0.000 0.434 58 G N 2.596 111.389 108.800 -0.012 0.000 2.641 58 G HA2 -0.193 3.770 3.960 0.005 0.000 0.254 58 G HA3 -0.193 3.770 3.960 0.005 0.000 0.254 58 G C -0.766 174.114 174.900 -0.032 0.000 1.315 58 G CA 0.322 45.412 45.100 -0.017 0.000 0.907 58 G HN 0.825 nan 8.290 nan 0.000 0.572 59 E N -2.076 118.107 120.200 -0.028 0.000 2.383 59 E HA 0.695 5.048 4.350 0.005 0.000 0.275 59 E C -0.429 176.151 176.600 -0.033 0.000 0.918 59 E CA -0.708 55.669 56.400 -0.039 0.000 0.764 59 E CB 2.394 32.072 29.700 -0.038 0.000 1.252 59 E HN 1.742 nan 8.360 nan 0.000 0.449 60 V N -1.356 118.530 119.914 -0.048 0.000 3.078 60 V HA 0.641 4.764 4.120 0.005 0.000 0.311 60 V C -0.637 175.416 176.094 -0.069 0.000 1.138 60 V CA -1.039 61.229 62.300 -0.054 0.000 1.007 60 V CB 1.753 33.535 31.823 -0.068 0.000 1.045 60 V HN 0.565 nan 8.190 nan 0.000 0.432 61 V N 2.761 122.634 119.914 -0.069 0.000 2.385 61 V HA 0.416 4.539 4.120 0.005 0.000 0.269 61 V C 0.229 176.261 176.094 -0.103 0.000 1.043 61 V CA -0.196 62.063 62.300 -0.067 0.000 0.906 61 V CB 1.200 32.992 31.823 -0.051 0.000 0.995 61 V HN 0.836 nan 8.190 nan 0.000 0.467 62 V N 7.402 127.249 119.914 -0.112 0.000 2.481 62 V HA 0.599 4.722 4.120 0.005 0.000 0.286 62 V C 0.085 176.133 176.094 -0.078 0.000 1.042 62 V CA -0.587 61.615 62.300 -0.163 0.000 0.928 62 V CB 1.564 33.282 31.823 -0.175 0.000 0.986 62 V HN 0.951 nan 8.190 nan 0.000 0.462 63 R N 4.942 125.404 120.500 -0.064 0.000 2.494 63 R HA 0.755 5.098 4.340 0.005 0.000 0.305 63 R C -2.078 174.264 176.300 0.071 0.000 0.959 63 R CA -0.506 55.593 56.100 -0.002 0.000 0.864 63 R CB 1.998 32.289 30.300 -0.015 0.000 1.159 63 R HN 0.581 nan 8.270 nan 0.000 0.446 64 V N 5.013 124.966 119.914 0.065 0.000 2.483 64 V HA 0.542 4.665 4.120 0.005 0.000 0.297 64 V C 0.783 176.905 176.094 0.047 0.000 1.027 64 V CA 0.299 62.651 62.300 0.085 0.000 0.855 64 V CB 1.045 32.906 31.823 0.062 0.000 0.995 64 V HN 1.166 nan 8.190 nan 0.000 0.424 65 G N 4.884 113.714 108.800 0.051 0.000 2.556 65 G HA2 -0.204 3.759 3.960 0.005 0.000 0.283 65 G HA3 -0.204 3.759 3.960 0.005 0.000 0.283 65 G C 0.232 175.144 174.900 0.020 0.000 1.177 65 G CA 0.354 45.471 45.100 0.028 0.000 0.978 65 G HN 0.646 nan 8.290 nan 0.000 0.554 66 E N 1.983 122.191 120.200 0.013 0.000 2.423 66 E HA 0.281 4.634 4.350 0.005 0.000 0.198 66 E C 0.612 177.216 176.600 0.006 0.000 1.038 66 E CA 0.315 56.720 56.400 0.007 0.000 1.011 66 E CB 0.574 30.277 29.700 0.006 0.000 1.118 66 E HN 0.596 nan 8.360 nan 0.000 0.451 67 E N 0.776 120.982 120.200 0.009 0.000 2.317 67 E HA 0.313 4.666 4.350 0.005 0.000 0.270 67 E C -0.930 175.673 176.600 0.005 0.000 0.885 67 E CA -0.408 55.996 56.400 0.008 0.000 0.760 67 E CB 1.643 31.351 29.700 0.013 0.000 1.227 67 E HN -0.073 nan 8.360 nan 0.000 0.434 68 E N 0.734 120.933 120.200 -0.001 0.000 2.256 68 E HA 0.729 5.081 4.350 0.005 0.000 0.267 68 E C -1.405 175.191 176.600 -0.008 0.000 0.892 68 E CA -1.042 55.352 56.400 -0.010 0.000 0.775 68 E CB 2.148 31.837 29.700 -0.018 0.000 1.207 68 E HN 0.491 nan 8.360 nan 0.000 0.420 69 A N 1.679 124.491 122.820 -0.014 0.000 2.587 69 A HA 0.508 4.831 4.320 0.005 0.000 0.293 69 A C -1.778 175.793 177.584 -0.022 0.000 1.087 69 A CA -0.735 51.296 52.037 -0.010 0.000 0.692 69 A CB 1.190 20.192 19.000 0.004 0.000 1.291 69 A HN 0.457 nan 8.150 nan 0.000 0.407 70 L N 1.294 122.506 121.223 -0.019 0.000 2.283 70 L HA 0.530 4.873 4.340 0.005 0.000 0.287 70 L C -0.652 176.201 176.870 -0.029 0.000 1.073 70 L CA -0.321 54.503 54.840 -0.027 0.000 0.822 70 L CB 0.583 42.629 42.059 -0.022 0.000 1.186 70 L HN 0.605 nan 8.230 nan 0.000 0.436 71 L N 6.193 127.390 121.223 -0.044 0.000 2.356 71 L HA 0.581 4.924 4.340 0.005 0.000 0.282 71 L C 0.316 177.148 176.870 -0.064 0.000 1.132 71 L CA 0.212 55.023 54.840 -0.048 0.000 0.923 71 L CB 0.137 42.159 42.059 -0.063 0.000 1.278 71 L HN 0.782 nan 8.230 nan 0.000 0.436 72 A N 6.088 128.874 122.820 -0.056 0.000 2.271 72 A HA 0.742 5.065 4.320 0.005 0.000 0.288 72 A C -2.440 175.081 177.584 -0.105 0.000 1.094 72 A CA -1.622 50.377 52.037 -0.064 0.000 0.828 72 A CB -0.143 18.834 19.000 -0.039 0.000 1.091 72 A HN 0.584 nan 8.150 nan 0.000 0.493 73 P HA 0.200 nan 4.420 nan 0.000 0.261 73 P C 0.941 178.155 177.300 -0.144 0.000 1.173 73 P CA 2.258 65.263 63.100 -0.158 0.000 0.760 73 P CB 0.463 32.112 31.700 -0.085 0.000 0.783 74 G N 1.917 110.552 108.800 -0.275 0.000 2.195 74 G HA2 -0.255 3.708 3.960 0.005 0.000 0.246 74 G HA3 -0.255 3.708 3.960 0.005 0.000 0.246 74 G C 0.097 175.061 174.900 0.106 0.000 0.984 74 G CA -0.237 44.859 45.100 -0.006 0.000 0.633 74 G HN 0.457 nan 8.290 nan 0.000 0.525 75 M N 0.929 120.490 119.600 -0.065 0.000 2.367 75 M HA 0.671 5.154 4.480 0.005 0.000 0.339 75 M C 0.209 176.580 176.300 0.119 0.000 1.177 75 M CA -0.045 55.287 55.300 0.053 0.000 1.068 75 M CB 2.044 34.649 32.600 0.009 0.000 1.602 75 M HN 0.517 nan 8.290 nan 0.000 0.457 76 A N 1.911 124.860 122.820 0.215 0.000 2.355 76 A HA 0.923 5.246 4.320 0.005 0.000 0.317 76 A C -1.165 176.524 177.584 0.175 0.000 1.094 76 A CA -0.680 51.506 52.037 0.250 0.000 0.764 76 A CB 1.286 20.441 19.000 0.258 0.000 1.230 76 A HN 0.869 nan 8.150 nan 0.000 0.448 77 A N 1.416 124.358 122.820 0.203 0.000 2.343 77 A HA 0.698 5.021 4.320 0.005 0.000 0.316 77 A C -1.152 176.597 177.584 0.275 0.000 1.104 77 A CA -0.415 51.749 52.037 0.212 0.000 0.768 77 A CB 0.665 19.778 19.000 0.189 0.000 1.213 77 A HN 1.320 nan 8.150 nan 0.000 0.456 78 F N 3.032 123.011 119.950 0.048 0.000 2.405 78 F HA 0.618 5.148 4.527 0.004 0.000 0.355 78 F C 0.269 176.059 175.800 -0.016 0.000 1.121 78 F CA -1.437 56.558 58.000 -0.008 0.000 1.112 78 F CB 1.311 40.303 39.000 -0.013 0.000 1.126 78 F HN 0.622 nan 8.300 nan 0.000 0.481 79 A N 9.209 131.824 122.820 -0.340 0.000 2.644 79 A HA 0.507 4.830 4.320 0.005 0.000 0.343 79 A C -2.719 174.408 177.584 -0.762 0.000 1.324 79 A CA -1.585 50.151 52.037 -0.501 0.000 0.846 79 A CB -0.476 18.224 19.000 -0.499 0.000 1.128 79 A HN 0.522 nan 8.150 nan 0.000 0.484 80 P HA 0.230 nan 4.420 nan 0.000 0.272 80 P C 0.337 177.441 177.300 -0.328 0.000 1.230 80 P CA 0.096 62.723 63.100 -0.789 0.000 0.788 80 P CB 0.827 32.067 31.700 -0.767 0.000 0.949 81 A N 1.452 124.170 122.820 -0.169 0.000 2.587 81 A HA 0.338 4.661 4.320 0.005 0.000 0.235 81 A C 1.565 179.142 177.584 -0.012 0.000 1.044 81 A CA 1.078 53.087 52.037 -0.047 0.000 0.754 81 A CB -1.616 17.384 19.000 -0.000 0.000 0.968 81 A HN 0.913 nan 8.150 nan 0.000 0.509 82 G N 0.881 109.714 108.800 0.055 0.000 2.284 82 G HA2 0.138 4.101 3.960 0.005 0.000 0.230 82 G HA3 0.138 4.101 3.960 0.005 0.000 0.230 82 G C 0.637 175.573 174.900 0.061 0.000 1.021 82 G CA 0.457 45.590 45.100 0.055 0.000 0.619 82 G HN 2.315 nan 8.290 nan 0.000 0.510 83 A N 2.660 125.506 122.820 0.044 0.000 2.362 83 A HA 0.675 4.997 4.320 0.005 0.000 0.276 83 A C -1.434 176.265 177.584 0.192 0.000 1.153 83 A CA -0.732 51.342 52.037 0.061 0.000 0.813 83 A CB 0.461 19.445 19.000 -0.025 0.000 1.081 83 A HN 0.303 nan 8.150 nan 0.000 0.507 84 P HA 0.200 nan 4.420 nan 0.000 0.271 84 P C -0.903 176.500 177.300 0.172 0.000 1.216 84 P CA 0.651 63.819 63.100 0.112 0.000 0.776 84 P CB 0.597 32.321 31.700 0.039 0.000 0.881 85 H N 0.095 119.217 119.070 0.086 0.000 3.037 85 H HA 0.789 5.347 4.556 0.004 0.000 0.355 85 H C -0.928 174.480 175.328 0.133 0.000 1.263 85 H CA -0.978 55.140 56.048 0.117 0.000 1.129 85 H CB 1.520 31.405 29.762 0.205 0.000 1.861 85 H HN 0.693 nan 8.280 nan 0.000 0.546 86 G N -0.276 108.590 108.800 0.110 0.000 2.451 86 G HA2 0.499 4.462 3.960 0.005 0.000 0.292 86 G HA3 0.499 4.462 3.960 0.005 0.000 0.292 86 G C -1.471 173.328 174.900 -0.168 0.000 1.427 86 G CA -0.221 44.885 45.100 0.011 0.000 0.792 86 G HN 1.072 nan 8.290 nan 0.000 0.498 87 V N -2.420 117.399 119.914 -0.159 0.000 2.808 87 V HA 0.930 5.053 4.120 0.005 0.000 0.308 87 V C -0.650 175.396 176.094 -0.079 0.000 1.099 87 V CA -1.119 61.051 62.300 -0.218 0.000 0.920 87 V CB 1.807 33.414 31.823 -0.361 0.000 1.014 87 V HN 1.116 nan 8.190 nan 0.000 0.425 88 R N 2.729 123.186 120.500 -0.072 0.000 2.628 88 R HA 0.499 4.841 4.340 0.005 0.000 0.288 88 R C -1.212 175.071 176.300 -0.028 0.000 0.980 88 R CA -0.584 55.494 56.100 -0.037 0.000 0.891 88 R CB 1.886 32.161 30.300 -0.041 0.000 1.188 88 R HN 0.907 nan 8.270 nan 0.000 0.450 89 N N 2.910 121.605 118.700 -0.008 0.000 2.469 89 N HA 0.058 4.801 4.740 0.005 0.000 0.239 89 N C -0.499 175.002 175.510 -0.015 0.000 1.053 89 N CA 0.062 53.109 53.050 -0.006 0.000 0.937 89 N CB 1.186 39.682 38.487 0.015 0.000 1.163 89 N HN 0.677 nan 8.380 nan 0.000 0.509 90 E N 0.483 120.670 120.200 -0.022 0.000 2.474 90 E HA 0.023 4.375 4.350 0.005 0.000 0.195 90 E C 0.400 176.986 176.600 -0.023 0.000 1.039 90 E CA -0.138 56.249 56.400 -0.022 0.000 0.881 90 E CB 0.335 30.021 29.700 -0.024 0.000 0.970 90 E HN 0.652 nan 8.360 nan 0.000 0.486 91 S N 0.086 115.771 115.700 -0.025 0.000 2.661 91 S HA 0.414 4.887 4.470 0.005 0.000 0.265 91 S C 0.913 175.493 174.600 -0.033 0.000 1.225 91 S CA -0.281 57.903 58.200 -0.028 0.000 0.986 91 S CB 1.541 64.723 63.200 -0.030 0.000 1.008 91 S HN 0.072 nan 8.310 nan 0.000 0.565 92 A N 0.182 122.981 122.820 -0.036 0.000 2.423 92 A HA 0.572 4.895 4.320 0.005 0.000 0.246 92 A C 0.447 177.997 177.584 -0.057 0.000 1.278 92 A CA -0.472 51.541 52.037 -0.041 0.000 0.903 92 A CB -0.514 18.465 19.000 -0.034 0.000 0.997 92 A HN 0.593 nan 8.150 nan 0.000 0.510 93 S N 0.226 115.888 115.700 -0.064 0.000 2.599 93 S HA 0.624 5.097 4.470 0.005 0.000 0.287 93 S C -3.002 171.525 174.600 -0.121 0.000 1.105 93 S CA -1.141 57.004 58.200 -0.092 0.000 0.899 93 S CB 1.765 64.923 63.200 -0.070 0.000 1.100 93 S HN 0.048 nan 8.310 nan 0.000 0.482 94 P HA 0.402 nan 4.420 nan 0.000 0.270 94 P C -1.517 175.741 177.300 -0.070 0.000 1.223 94 P CA -0.178 62.727 63.100 -0.326 0.000 0.785 94 P CB 0.438 31.619 31.700 -0.864 0.000 0.923 95 A N 2.152 125.038 122.820 0.109 0.000 2.393 95 A HA 0.680 5.003 4.320 0.005 0.000 0.306 95 A C -1.668 176.070 177.584 0.258 0.000 1.050 95 A CA -0.514 51.605 52.037 0.136 0.000 0.724 95 A CB 0.765 19.809 19.000 0.074 0.000 1.248 95 A HN 0.496 nan 8.150 nan 0.000 0.424 96 L N 2.924 124.249 121.223 0.170 0.000 2.356 96 L HA 0.757 5.100 4.340 0.005 0.000 0.277 96 L C -1.287 175.614 176.870 0.051 0.000 0.996 96 L CA -0.253 54.663 54.840 0.127 0.000 0.822 96 L CB 1.281 43.413 42.059 0.121 0.000 1.256 96 L HN 0.653 nan 8.230 nan 0.000 0.413 97 L N 4.813 126.073 121.223 0.062 0.000 2.354 97 L HA 0.570 4.913 4.340 0.005 0.000 0.269 97 L C -1.016 175.846 176.870 -0.014 0.000 1.005 97 L CA -1.055 53.795 54.840 0.017 0.000 0.819 97 L CB 1.996 44.082 42.059 0.044 0.000 1.311 97 L HN 0.480 nan 8.230 nan 0.000 0.423 98 L N 3.220 124.439 121.223 -0.008 0.000 2.265 98 L HA 0.549 4.892 4.340 0.005 0.000 0.289 98 L C -0.775 175.978 176.870 -0.195 0.000 1.033 98 L CA -0.120 54.661 54.840 -0.098 0.000 0.814 98 L CB 1.373 43.434 42.059 0.003 0.000 1.203 98 L HN 0.286 nan 8.230 nan 0.000 0.423 99 V N 6.085 125.782 119.914 -0.361 0.000 2.409 99 V HA 0.528 4.651 4.120 0.005 0.000 0.291 99 V C -0.279 175.580 176.094 -0.392 0.000 1.020 99 V CA -0.680 61.330 62.300 -0.483 0.000 0.848 99 V CB 1.700 32.953 31.823 -0.949 0.000 0.990 99 V HN 0.517 nan 8.190 nan 0.000 0.430 100 V N 3.947 123.665 119.914 -0.326 0.000 2.459 100 V HA 0.585 4.708 4.120 0.005 0.000 0.295 100 V C 0.148 176.147 176.094 -0.159 0.000 1.029 100 V CA -0.190 61.997 62.300 -0.188 0.000 0.874 100 V CB 2.124 33.880 31.823 -0.112 0.000 0.985 100 V HN 0.946 nan 8.190 nan 0.000 0.438 101 T N 4.013 118.515 114.554 -0.086 0.000 2.824 101 T HA 0.794 5.147 4.350 0.005 0.000 0.282 101 T C -0.384 174.287 174.700 -0.048 0.000 0.993 101 T CA -0.393 61.647 62.100 -0.100 0.000 0.967 101 T CB 1.667 70.480 68.868 -0.091 0.000 0.960 101 T HN 0.960 nan 8.240 nan 0.000 0.441 102 A N 4.955 127.740 122.820 -0.059 0.000 2.427 102 A HA 0.883 5.206 4.320 0.005 0.000 0.298 102 A C -2.835 174.724 177.584 -0.043 0.000 1.036 102 A CA -1.740 50.281 52.037 -0.027 0.000 0.701 102 A CB 1.449 20.447 19.000 -0.003 0.000 1.250 102 A HN 0.517 nan 8.150 nan 0.000 0.412 103 P HA 0.230 nan 4.420 nan 0.000 0.297 103 P C -0.380 176.917 177.300 -0.006 0.000 1.303 103 P CA -0.672 62.425 63.100 -0.005 0.000 0.753 103 P CB 0.539 32.245 31.700 0.009 0.000 1.281 104 R N 0.543 121.055 120.500 0.021 0.000 2.421 104 R HA 0.213 4.556 4.340 0.005 0.000 0.305 104 R C -1.863 174.472 176.300 0.057 0.000 1.039 104 R CA -1.043 55.080 56.100 0.039 0.000 1.003 104 R CB -0.714 29.614 30.300 0.046 0.000 0.959 104 R HN 0.338 nan 8.270 nan 0.000 0.427 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.220 63.100 0.201 0.000 0.800 105 P CB 0.000 31.926 31.700 0.377 0.000 0.726