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 3bdd_1_C DATA FIRST_RESID 2 DATA SEQUENCE QEXEDLLYRL KVADETISNL FEKQLGISLT RYSILQTLLK DAPLHQLALQ DATA SEQUENCE ERLQIDRAAV TRHLKLLEES GYIIRKRNPD NQREVLVWPT EQAREALITN DATA SEQUENCE PSAHHQAIKT SXNQILTVEE SEQFLATLDK LLIGLQNLPI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.002 176.000 0.004 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 2 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 D N 1.962 122.401 120.400 0.066 0.000 2.117 6 D HA -0.069 4.571 4.640 -0.001 0.000 0.197 6 D C 2.218 178.578 176.300 0.100 0.000 0.987 6 D CA 1.958 56.014 54.000 0.093 0.000 0.829 6 D CB -0.106 40.730 40.800 0.060 0.000 0.961 6 D HN 0.265 nan 8.370 nan 0.000 0.460 7 L N -0.200 121.059 121.223 0.061 0.000 2.046 7 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 7 L C 2.346 179.240 176.870 0.041 0.000 1.077 7 L CA 1.022 55.888 54.840 0.043 0.000 0.747 7 L CB -0.198 41.873 42.059 0.019 0.000 0.896 7 L HN 0.128 nan 8.230 nan 0.000 0.432 8 L N -1.355 119.898 121.223 0.050 0.000 2.046 8 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 8 L C 2.566 179.480 176.870 0.073 0.000 1.077 8 L CA 1.471 56.339 54.840 0.048 0.000 0.747 8 L CB -0.817 41.272 42.059 0.051 0.000 0.896 8 L HN 0.338 nan 8.230 nan 0.000 0.432 9 Y N 1.038 121.341 120.300 0.005 0.000 2.200 9 Y HA -0.188 4.363 4.550 0.000 0.000 0.290 9 Y C 2.746 178.654 175.900 0.014 0.000 1.137 9 Y CA 1.349 59.454 58.100 0.008 0.000 1.163 9 Y CB -0.178 38.286 38.460 0.007 0.000 0.988 9 Y HN -0.036 nan 8.280 nan 0.000 0.518 10 R N -0.626 119.850 120.500 -0.040 0.000 2.127 10 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 10 R C 2.090 178.326 176.300 -0.107 0.000 1.134 10 R CA 1.447 57.493 56.100 -0.090 0.000 0.975 10 R CB -0.592 29.718 30.300 0.016 0.000 0.865 10 R HN 0.333 nan 8.270 nan 0.000 0.447 11 L N 1.377 122.562 121.223 -0.063 0.000 2.093 11 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 11 L C 2.175 178.995 176.870 -0.083 0.000 1.085 11 L CA 1.781 56.601 54.840 -0.034 0.000 0.755 11 L CB -0.295 41.758 42.059 -0.010 0.000 0.904 11 L HN -0.024 nan 8.230 nan 0.000 0.435 12 K N -1.295 119.011 120.400 -0.158 0.000 2.025 12 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 12 K C 1.892 178.351 176.600 -0.235 0.000 1.049 12 K CA 1.629 57.806 56.287 -0.183 0.000 0.933 12 K CB -0.072 32.312 32.500 -0.192 0.000 0.714 12 K HN 0.227 nan 8.250 nan 0.000 0.438 13 V N 1.324 121.005 119.914 -0.389 0.000 2.343 13 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 13 V C 2.399 178.408 176.094 -0.142 0.000 1.051 13 V CA 1.945 64.069 62.300 -0.294 0.000 1.036 13 V CB -0.730 30.884 31.823 -0.349 0.000 0.654 13 V HN 0.493 nan 8.190 nan 0.000 0.451 14 A N 0.308 123.060 122.820 -0.113 0.000 1.883 14 A HA -0.317 4.002 4.320 -0.001 0.000 0.217 14 A C 2.089 179.646 177.584 -0.044 0.000 1.186 14 A CA 2.226 54.230 52.037 -0.055 0.000 0.624 14 A CB -0.799 18.188 19.000 -0.022 0.000 0.822 14 A HN 0.577 nan 8.150 nan 0.000 0.444 15 D N -0.571 119.801 120.400 -0.047 0.000 2.123 15 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 15 D C 2.062 178.339 176.300 -0.039 0.000 0.992 15 D CA 1.718 55.695 54.000 -0.039 0.000 0.833 15 D CB -0.187 40.591 40.800 -0.038 0.000 0.954 15 D HN 0.362 nan 8.370 nan 0.000 0.455 16 E N -1.203 118.970 120.200 -0.045 0.000 2.077 16 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 16 E C 2.142 178.732 176.600 -0.016 0.000 0.989 16 E CA 1.803 58.186 56.400 -0.029 0.000 0.800 16 E CB -0.895 28.785 29.700 -0.034 0.000 0.746 16 E HN 0.561 nan 8.360 nan 0.000 0.452 17 T N 0.706 115.247 114.554 -0.022 0.000 2.708 17 T HA -0.015 4.335 4.350 -0.001 0.000 0.266 17 T C 1.968 176.669 174.700 0.003 0.000 1.037 17 T CA 1.511 63.606 62.100 -0.009 0.000 1.146 17 T CB -0.360 68.498 68.868 -0.017 0.000 0.865 17 T HN 0.315 nan 8.240 nan 0.000 0.435 18 I N 1.967 122.534 120.570 -0.005 0.000 2.163 18 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 18 I C 2.872 179.010 176.117 0.036 0.000 1.085 18 I CA 1.533 62.839 61.300 0.009 0.000 1.347 18 I CB -0.493 37.495 38.000 -0.020 0.000 1.044 18 I HN 0.338 nan 8.210 nan 0.000 0.408 19 S N 1.029 116.732 115.700 0.005 0.000 2.368 19 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 19 S C 1.832 176.473 174.600 0.068 0.000 1.030 19 S CA 1.354 59.563 58.200 0.014 0.000 0.999 19 S CB -0.602 62.591 63.200 -0.013 0.000 0.844 19 S HN 0.406 nan 8.310 nan 0.000 0.459 20 N N 1.947 120.677 118.700 0.049 0.000 2.106 20 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 20 N C 1.589 177.137 175.510 0.063 0.000 1.029 20 N CA 1.148 54.228 53.050 0.051 0.000 0.848 20 N CB -0.780 37.726 38.487 0.032 0.000 1.007 20 N HN 0.275 nan 8.380 nan 0.000 0.423 21 L N 0.171 121.430 121.223 0.060 0.000 2.046 21 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 21 L C 2.128 179.032 176.870 0.057 0.000 1.077 21 L CA 1.177 56.046 54.840 0.049 0.000 0.747 21 L CB -1.046 41.034 42.059 0.034 0.000 0.896 21 L HN 0.083 nan 8.230 nan 0.000 0.432 22 F N 0.250 120.165 119.950 -0.059 0.000 2.113 22 F HA -0.191 4.336 4.527 -0.001 0.000 0.297 22 F C 2.646 178.398 175.800 -0.081 0.000 1.103 22 F CA 1.551 59.490 58.000 -0.101 0.000 1.248 22 F CB -0.080 38.840 39.000 -0.133 0.000 0.999 22 F HN 0.093 nan 8.300 nan 0.000 0.475 23 E N 0.891 121.216 120.200 0.209 0.000 2.085 23 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 23 E C 2.253 178.884 176.600 0.050 0.000 0.994 23 E CA 1.284 57.764 56.400 0.133 0.000 0.801 23 E CB -0.341 29.431 29.700 0.121 0.000 0.743 23 E HN 0.426 nan 8.360 nan 0.000 0.453 24 K N -0.093 120.332 120.400 0.041 0.000 2.026 24 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 24 K C 2.159 178.785 176.600 0.043 0.000 1.048 24 K CA 1.228 57.537 56.287 0.036 0.000 0.929 24 K CB 0.096 32.615 32.500 0.032 0.000 0.713 24 K HN 0.033 nan 8.250 nan 0.000 0.439 25 Q N -0.170 119.630 119.800 0.001 0.000 2.096 25 Q HA -0.046 4.293 4.340 -0.001 0.000 0.197 25 Q C 1.868 177.907 176.000 0.065 0.000 0.964 25 Q CA 0.810 56.647 55.803 0.057 0.000 0.838 25 Q CB 0.223 28.917 28.738 -0.074 0.000 0.906 25 Q HN 0.306 nan 8.270 nan 0.000 0.444 26 L N -1.333 119.761 121.223 -0.214 0.000 2.554 26 L HA 0.208 4.547 4.340 -0.001 0.000 0.225 26 L C 1.299 178.075 176.870 -0.155 0.000 1.104 26 L CA 1.098 55.709 54.840 -0.382 0.000 0.866 26 L CB -0.688 40.877 42.059 -0.823 0.000 1.047 26 L HN 0.367 nan 8.230 nan 0.000 0.468 27 G N 1.128 109.936 108.800 0.012 0.000 2.189 27 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.267 27 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.267 27 G C 0.394 175.341 174.900 0.078 0.000 0.975 27 G CA 0.579 45.730 45.100 0.085 0.000 0.644 27 G HN 0.362 nan 8.290 nan 0.000 0.537 28 I N 0.861 121.471 120.570 0.065 0.000 2.647 28 I HA 0.464 4.634 4.170 -0.001 0.000 0.295 28 I C 0.785 177.028 176.117 0.211 0.000 1.078 28 I CA -0.628 60.737 61.300 0.109 0.000 1.048 28 I CB 2.197 40.240 38.000 0.071 0.000 1.239 28 I HN 0.254 nan 8.210 nan 0.000 0.421 29 S N 4.093 119.893 115.700 0.167 0.000 2.584 29 S HA 0.122 4.592 4.470 -0.001 0.000 0.270 29 S C 0.885 175.544 174.600 0.097 0.000 1.346 29 S CA -0.505 57.785 58.200 0.149 0.000 1.018 29 S CB 1.099 64.353 63.200 0.090 0.000 0.899 29 S HN 0.628 nan 8.310 nan 0.000 0.542 30 L N 2.359 123.501 121.223 -0.134 0.000 2.042 30 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 30 L C 2.550 179.241 176.870 -0.298 0.000 1.076 30 L CA 2.425 56.911 54.840 -0.589 0.000 0.749 30 L CB -1.585 40.072 42.059 -0.670 0.000 0.893 30 L HN 0.993 nan 8.230 nan 0.000 0.432 31 T N -0.704 113.725 114.554 -0.210 0.000 2.701 31 T HA -0.171 4.178 4.350 -0.001 0.000 0.263 31 T C 2.006 176.549 174.700 -0.261 0.000 1.040 31 T CA 1.599 63.545 62.100 -0.258 0.000 1.147 31 T CB -0.234 68.419 68.868 -0.359 0.000 0.865 31 T HN 0.328 nan 8.240 nan 0.000 0.426 32 R N -0.418 119.964 120.500 -0.196 0.000 2.120 32 R HA -0.053 4.286 4.340 -0.001 0.000 0.234 32 R C 2.296 178.558 176.300 -0.063 0.000 1.123 32 R CA 1.146 57.175 56.100 -0.118 0.000 0.975 32 R CB -0.394 29.901 30.300 -0.009 0.000 0.866 32 R HN 0.446 nan 8.270 nan 0.000 0.446 33 Y N 1.102 121.337 120.300 -0.109 0.000 2.200 33 Y HA -0.182 4.367 4.550 -0.001 0.000 0.290 33 Y C 2.334 178.184 175.900 -0.084 0.000 1.137 33 Y CA 1.638 59.703 58.100 -0.058 0.000 1.163 33 Y CB -0.004 38.547 38.460 0.152 0.000 0.988 33 Y HN -0.069 nan 8.280 nan 0.000 0.518 34 S N 0.357 116.096 115.700 0.066 0.000 2.399 34 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 34 S C 2.015 176.565 174.600 -0.083 0.000 1.022 34 S CA 1.499 59.690 58.200 -0.015 0.000 0.983 34 S CB -0.428 62.731 63.200 -0.067 0.000 0.803 34 S HN 0.460 nan 8.310 nan 0.000 0.480 35 I N 1.358 121.860 120.570 -0.114 0.000 2.179 35 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 35 I C 2.044 178.094 176.117 -0.111 0.000 1.088 35 I CA 1.161 62.396 61.300 -0.109 0.000 1.357 35 I CB -0.374 37.561 38.000 -0.108 0.000 1.051 35 I HN 0.250 nan 8.210 nan 0.000 0.409 36 L N -0.105 121.023 121.223 -0.158 0.000 2.046 36 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 36 L C 2.655 179.420 176.870 -0.175 0.000 1.077 36 L CA 1.445 56.177 54.840 -0.180 0.000 0.747 36 L CB -0.693 41.188 42.059 -0.297 0.000 0.896 36 L HN 0.325 nan 8.230 nan 0.000 0.432 37 Q N -0.598 119.074 119.800 -0.212 0.000 2.119 37 Q HA -0.161 4.178 4.340 -0.001 0.000 0.201 37 Q C 2.216 178.170 176.000 -0.076 0.000 0.972 37 Q CA 1.970 57.689 55.803 -0.140 0.000 0.847 37 Q CB -0.220 28.461 28.738 -0.094 0.000 0.903 37 Q HN 0.523 nan 8.270 nan 0.000 0.433 38 T N 1.746 116.257 114.554 -0.072 0.000 2.708 38 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 38 T C 1.966 176.629 174.700 -0.062 0.000 1.037 38 T CA 0.965 63.029 62.100 -0.059 0.000 1.146 38 T CB -0.280 68.550 68.868 -0.062 0.000 0.865 38 T HN 0.166 nan 8.240 nan 0.000 0.435 39 L N 0.343 121.525 121.223 -0.068 0.000 2.042 39 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 39 L C 2.515 179.372 176.870 -0.022 0.000 1.076 39 L CA 1.195 55.999 54.840 -0.059 0.000 0.749 39 L CB -0.621 41.411 42.059 -0.045 0.000 0.893 39 L HN 0.241 nan 8.230 nan 0.000 0.432 40 L N -0.353 120.856 121.223 -0.023 0.000 2.141 40 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 40 L C 2.652 179.522 176.870 0.001 0.000 1.094 40 L CA 1.259 56.097 54.840 -0.002 0.000 0.763 40 L CB -0.396 41.647 42.059 -0.026 0.000 0.908 40 L HN 0.248 nan 8.230 nan 0.000 0.437 41 K N 0.490 120.881 120.400 -0.015 0.000 2.076 41 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 41 K C -0.140 176.456 176.600 -0.007 0.000 1.051 41 K CA 1.569 57.851 56.287 -0.009 0.000 0.949 41 K CB 0.286 32.778 32.500 -0.013 0.000 0.726 41 K HN 0.385 nan 8.250 nan 0.000 0.443 42 D N -0.256 120.131 120.400 -0.022 0.000 2.945 42 D HA 0.255 4.895 4.640 -0.001 0.000 0.340 42 D C -0.925 175.336 176.300 -0.064 0.000 1.240 42 D CA -0.540 53.442 54.000 -0.030 0.000 0.749 42 D CB 0.833 41.614 40.800 -0.032 0.000 1.217 42 D HN 0.233 nan 8.370 nan 0.000 0.514 43 A N 1.342 124.133 122.820 -0.048 0.000 2.332 43 A HA 0.644 4.963 4.320 -0.001 0.000 0.258 43 A C -1.942 175.580 177.584 -0.102 0.000 1.087 43 A CA -0.858 51.102 52.037 -0.129 0.000 0.802 43 A CB -0.063 18.938 19.000 0.001 0.000 1.042 43 A HN 0.332 nan 8.150 nan 0.000 0.489 44 P HA 0.655 nan 4.420 nan 0.000 0.278 44 P C -1.121 175.851 177.300 -0.546 0.000 1.258 44 P CA -0.303 62.336 63.100 -0.769 0.000 0.811 44 P CB 0.715 31.883 31.700 -0.887 0.000 1.063 45 L N 0.765 121.608 121.223 -0.633 0.000 2.472 45 L HA 0.361 4.700 4.340 -0.001 0.000 0.260 45 L C 0.074 176.650 176.870 -0.490 0.000 0.963 45 L CA -0.943 53.620 54.840 -0.461 0.000 0.829 45 L CB 1.953 43.853 42.059 -0.266 0.000 1.348 45 L HN 0.443 nan 8.230 nan 0.000 0.408 46 H N 1.276 120.249 119.070 -0.161 0.000 2.546 46 H HA 0.095 4.651 4.556 -0.001 0.000 0.365 46 H C 0.292 175.564 175.328 -0.093 0.000 1.220 46 H CA -0.219 55.757 56.048 -0.120 0.000 1.386 46 H CB 1.595 31.309 29.762 -0.081 0.000 1.510 46 H HN 0.657 nan 8.280 nan 0.000 0.591 47 Q N 0.493 120.332 119.800 0.065 0.000 2.135 47 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 47 Q C 1.902 177.918 176.000 0.026 0.000 0.981 47 Q CA 1.236 57.054 55.803 0.025 0.000 0.856 47 Q CB 0.050 28.804 28.738 0.025 0.000 0.902 47 Q HN 0.493 nan 8.270 nan 0.000 0.425 48 L N 0.448 121.695 121.223 0.041 0.000 2.042 48 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 48 L C 2.190 179.072 176.870 0.019 0.000 1.076 48 L CA 2.257 57.111 54.840 0.022 0.000 0.749 48 L CB -0.866 41.198 42.059 0.007 0.000 0.893 48 L HN 0.254 nan 8.230 nan 0.000 0.432 49 A N -1.039 121.801 122.820 0.032 0.000 1.933 49 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 49 A C 2.214 179.788 177.584 -0.015 0.000 1.175 49 A CA 1.824 53.865 52.037 0.007 0.000 0.628 49 A CB -0.897 18.102 19.000 -0.003 0.000 0.814 49 A HN 0.426 nan 8.150 nan 0.000 0.444 50 L N -0.183 121.027 121.223 -0.021 0.000 2.046 50 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 50 L C 2.629 179.489 176.870 -0.016 0.000 1.077 50 L CA 2.154 56.977 54.840 -0.029 0.000 0.747 50 L CB -0.700 41.340 42.059 -0.032 0.000 0.896 50 L HN 0.499 nan 8.230 nan 0.000 0.432 51 Q N -1.139 118.660 119.800 -0.003 0.000 2.084 51 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 51 Q C 2.149 178.147 176.000 -0.004 0.000 0.978 51 Q CA 1.848 57.653 55.803 0.003 0.000 0.844 51 Q CB -0.160 28.583 28.738 0.009 0.000 0.898 51 Q HN 0.583 nan 8.270 nan 0.000 0.426 52 E N 0.892 121.089 120.200 -0.006 0.000 2.028 52 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 52 E C 2.025 178.617 176.600 -0.014 0.000 0.988 52 E CA 0.791 57.186 56.400 -0.008 0.000 0.799 52 E CB 0.136 29.832 29.700 -0.007 0.000 0.755 52 E HN 0.194 nan 8.360 nan 0.000 0.447 53 R N -0.298 120.191 120.500 -0.019 0.000 2.091 53 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 53 R C 2.139 178.422 176.300 -0.029 0.000 1.136 53 R CA 1.264 57.349 56.100 -0.025 0.000 0.959 53 R CB -0.161 30.120 30.300 -0.032 0.000 0.856 53 R HN 0.185 nan 8.270 nan 0.000 0.437 54 L N 0.525 121.729 121.223 -0.032 0.000 2.592 54 L HA 0.068 4.407 4.340 -0.001 0.000 0.227 54 L C 0.099 176.952 176.870 -0.029 0.000 1.127 54 L CA 0.450 55.266 54.840 -0.040 0.000 0.884 54 L CB 0.032 42.055 42.059 -0.059 0.000 1.065 54 L HN 0.092 nan 8.230 nan 0.000 0.457 55 Q N 0.806 120.596 119.800 -0.018 0.000 2.463 55 Q HA -0.182 4.157 4.340 -0.001 0.000 0.299 55 Q C -0.392 175.607 176.000 -0.002 0.000 1.353 55 Q CA 1.064 56.861 55.803 -0.011 0.000 0.828 55 Q CB -1.991 26.739 28.738 -0.014 0.000 1.157 55 Q HN 0.680 nan 8.270 nan 0.000 0.436 56 I N -2.903 117.670 120.570 0.006 0.000 2.865 56 I HA 0.587 4.756 4.170 -0.001 0.000 0.302 56 I C 0.283 176.416 176.117 0.026 0.000 1.140 56 I CA -1.439 59.875 61.300 0.024 0.000 1.021 56 I CB 1.848 39.878 38.000 0.050 0.000 1.233 56 I HN -0.098 nan 8.210 nan 0.000 0.427 57 D N 2.930 123.346 120.400 0.027 0.000 2.371 57 D HA 0.108 4.748 4.640 -0.001 0.000 0.242 57 D C 0.974 177.288 176.300 0.024 0.000 1.218 57 D CA -0.389 53.623 54.000 0.019 0.000 0.945 57 D CB 0.958 41.765 40.800 0.012 0.000 1.137 57 D HN 0.770 nan 8.370 nan 0.000 0.464 58 R N 0.245 120.754 120.500 0.014 0.000 2.091 58 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 58 R C 1.985 178.292 176.300 0.011 0.000 1.136 58 R CA 1.705 57.813 56.100 0.014 0.000 0.959 58 R CB -0.643 29.660 30.300 0.006 0.000 0.856 58 R HN 0.578 nan 8.270 nan 0.000 0.437 59 A N 0.637 123.458 122.820 0.002 0.000 1.902 59 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 59 A C 2.357 179.924 177.584 -0.028 0.000 1.181 59 A CA 1.735 53.766 52.037 -0.011 0.000 0.623 59 A CB -0.784 18.207 19.000 -0.014 0.000 0.818 59 A HN 0.575 nan 8.150 nan 0.000 0.443 60 A N -0.588 122.224 122.820 -0.014 0.000 1.855 60 A HA -0.001 4.319 4.320 -0.001 0.000 0.215 60 A C 2.216 179.815 177.584 0.024 0.000 1.191 60 A CA 1.790 53.807 52.037 -0.034 0.000 0.613 60 A CB -1.067 17.971 19.000 0.063 0.000 0.829 60 A HN 0.426 nan 8.150 nan 0.000 0.442 61 V N 0.077 120.063 119.914 0.120 0.000 2.407 61 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 61 V C 2.721 178.866 176.094 0.085 0.000 1.055 61 V CA 2.438 64.828 62.300 0.150 0.000 1.049 61 V CB -1.318 30.556 31.823 0.085 0.000 0.662 61 V HN 0.626 nan 8.190 nan 0.000 0.455 62 T N -0.509 114.065 114.554 0.033 0.000 2.746 62 T HA -0.240 4.110 4.350 -0.001 0.000 0.267 62 T C 2.049 176.750 174.700 0.001 0.000 1.039 62 T CA 1.838 63.949 62.100 0.017 0.000 1.142 62 T CB -0.228 68.643 68.868 0.005 0.000 0.866 62 T HN 0.416 nan 8.240 nan 0.000 0.444 63 R N -0.086 120.382 120.500 -0.053 0.000 2.066 63 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 63 R C 2.455 178.709 176.300 -0.076 0.000 1.131 63 R CA 1.287 57.328 56.100 -0.099 0.000 0.955 63 R CB -0.232 29.953 30.300 -0.192 0.000 0.851 63 R HN 0.483 nan 8.270 nan 0.000 0.432 64 H N 0.298 119.378 119.070 0.017 0.000 2.319 64 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 64 H C 2.067 177.411 175.328 0.027 0.000 1.092 64 H CA 1.510 57.569 56.048 0.019 0.000 1.302 64 H CB -0.092 29.674 29.762 0.008 0.000 1.373 64 H HN 0.151 nan 8.280 nan 0.000 0.497 65 L N 1.083 122.394 121.223 0.147 0.000 2.141 65 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 65 L C 2.549 179.467 176.870 0.081 0.000 1.094 65 L CA 1.334 56.232 54.840 0.097 0.000 0.763 65 L CB -0.692 41.409 42.059 0.069 0.000 0.908 65 L HN 0.158 nan 8.230 nan 0.000 0.437 66 K N -0.227 120.210 120.400 0.062 0.000 2.001 66 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 66 K C 2.137 178.774 176.600 0.062 0.000 1.048 66 K CA 1.225 57.542 56.287 0.049 0.000 0.932 66 K CB -0.133 32.383 32.500 0.026 0.000 0.715 66 K HN 0.201 nan 8.250 nan 0.000 0.437 67 L N 0.968 122.233 121.223 0.069 0.000 2.046 67 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 67 L C 2.434 179.380 176.870 0.128 0.000 1.077 67 L CA 1.047 55.940 54.840 0.088 0.000 0.747 67 L CB -0.379 41.734 42.059 0.091 0.000 0.896 67 L HN 0.241 nan 8.230 nan 0.000 0.432 68 L N -0.467 120.843 121.223 0.145 0.000 2.046 68 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 68 L C 2.609 179.587 176.870 0.180 0.000 1.077 68 L CA 1.320 56.280 54.840 0.200 0.000 0.747 68 L CB -0.386 41.769 42.059 0.159 0.000 0.896 68 L HN 0.318 nan 8.230 nan 0.000 0.432 69 E N 0.260 120.531 120.200 0.118 0.000 2.106 69 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 69 E C 2.243 178.879 176.600 0.061 0.000 0.984 69 E CA 1.414 57.865 56.400 0.086 0.000 0.806 69 E CB 0.133 29.876 29.700 0.071 0.000 0.750 69 E HN 0.490 nan 8.360 nan 0.000 0.458 70 E N 0.284 120.522 120.200 0.063 0.000 2.077 70 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 70 E C 1.871 178.492 176.600 0.035 0.000 0.989 70 E CA 1.566 57.993 56.400 0.045 0.000 0.800 70 E CB -0.947 28.782 29.700 0.048 0.000 0.746 70 E HN 0.443 nan 8.360 nan 0.000 0.452 71 S N -1.563 114.175 115.700 0.063 0.000 2.650 71 S HA 0.402 4.871 4.470 -0.001 0.000 0.219 71 S C 1.877 176.388 174.600 -0.148 0.000 0.960 71 S CA 0.818 59.033 58.200 0.026 0.000 0.925 71 S CB -0.007 63.294 63.200 0.168 0.000 0.775 71 S HN 1.680 nan 8.310 nan 0.000 0.525 72 G N 0.287 109.031 108.800 -0.094 0.000 2.143 72 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.248 72 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.248 72 G C 0.261 175.046 174.900 -0.191 0.000 0.991 72 G CA 0.495 45.504 45.100 -0.151 0.000 0.689 72 G HN 0.576 nan 8.290 nan 0.000 0.522 73 Y N -0.335 119.984 120.300 0.031 0.000 2.448 73 Y HA 0.431 4.981 4.550 -0.001 0.000 0.289 73 Y C 1.693 177.612 175.900 0.031 0.000 1.114 73 Y CA 1.005 59.119 58.100 0.024 0.000 1.235 73 Y CB 0.242 38.712 38.460 0.017 0.000 1.045 73 Y HN 0.643 nan 8.280 nan 0.000 0.554 74 I N -1.648 119.030 120.570 0.181 0.000 3.074 74 I HA 0.582 4.751 4.170 -0.001 0.000 0.310 74 I C -0.977 175.212 176.117 0.121 0.000 1.153 74 I CA -2.011 59.374 61.300 0.142 0.000 0.993 74 I CB 2.442 40.512 38.000 0.117 0.000 1.237 74 I HN -0.044 nan 8.210 nan 0.000 0.443 75 I N -0.208 120.451 120.570 0.148 0.000 2.769 75 I HA 0.678 4.847 4.170 -0.001 0.000 0.298 75 I C -1.101 175.125 176.117 0.182 0.000 1.128 75 I CA -0.975 60.412 61.300 0.145 0.000 1.031 75 I CB 2.360 40.438 38.000 0.131 0.000 1.235 75 I HN 0.603 nan 8.210 nan 0.000 0.423 76 R N 3.243 123.827 120.500 0.139 0.000 2.275 76 R HA 0.476 4.815 4.340 -0.001 0.000 0.326 76 R C -0.882 175.509 176.300 0.151 0.000 0.973 76 R CA -0.828 55.349 56.100 0.128 0.000 0.854 76 R CB 1.908 32.253 30.300 0.076 0.000 1.156 76 R HN 0.722 nan 8.270 nan 0.000 0.487 77 K N 0.423 120.960 120.400 0.229 0.000 2.259 77 K HA 0.497 4.816 4.320 -0.001 0.000 0.249 77 K C -0.104 176.607 176.600 0.185 0.000 0.942 77 K CA -1.005 55.400 56.287 0.196 0.000 0.816 77 K CB 1.950 34.574 32.500 0.206 0.000 1.155 77 K HN 0.318 nan 8.250 nan 0.000 0.428 78 R N 1.216 121.793 120.500 0.128 0.000 2.539 78 R HA 0.306 4.646 4.340 -0.001 0.000 0.275 78 R C 0.307 176.683 176.300 0.127 0.000 1.077 78 R CA -0.486 55.681 56.100 0.111 0.000 1.097 78 R CB 0.026 30.371 30.300 0.074 0.000 1.018 78 R HN 0.895 nan 8.270 nan 0.000 0.483 79 N N 2.387 121.162 118.700 0.125 0.000 2.431 79 N HA 0.107 4.846 4.740 -0.001 0.000 0.265 79 N C -1.731 173.828 175.510 0.082 0.000 1.184 79 N CA -1.890 51.234 53.050 0.123 0.000 0.943 79 N CB 1.245 39.804 38.487 0.121 0.000 1.080 79 N HN 0.216 nan 8.380 nan 0.000 0.477 80 P HA -0.129 nan 4.420 nan 0.000 0.217 80 P C 0.206 177.529 177.300 0.038 0.000 1.148 80 P CA 1.232 64.358 63.100 0.044 0.000 0.828 80 P CB 0.340 32.059 31.700 0.032 0.000 0.783 81 D N -2.059 118.367 120.400 0.043 0.000 2.137 81 D HA -0.086 4.553 4.640 -0.001 0.000 0.202 81 D C 1.795 178.116 176.300 0.035 0.000 0.970 81 D CA 0.952 54.974 54.000 0.036 0.000 0.837 81 D CB -0.724 40.098 40.800 0.037 0.000 0.981 81 D HN 0.094 nan 8.370 nan 0.000 0.475 82 N N 0.008 118.734 118.700 0.043 0.000 2.333 82 N HA -0.072 4.668 4.740 -0.001 0.000 0.183 82 N C 0.744 176.274 175.510 0.034 0.000 1.030 82 N CA 0.994 54.066 53.050 0.037 0.000 0.867 82 N CB 0.439 38.951 38.487 0.043 0.000 1.027 82 N HN 0.061 nan 8.380 nan 0.000 0.435 83 Q N -2.308 117.518 119.800 0.044 0.000 4.152 83 Q HA -0.260 4.080 4.340 -0.001 0.000 0.221 83 Q C 1.535 177.557 176.000 0.036 0.000 2.114 83 Q CA 1.771 57.598 55.803 0.041 0.000 0.736 83 Q CB -1.182 27.575 28.738 0.031 0.000 0.635 83 Q HN 0.147 nan 8.270 nan 0.000 0.862 84 R N 0.890 121.406 120.500 0.027 0.000 2.148 84 R HA 0.054 4.394 4.340 -0.001 0.000 0.223 84 R C 0.929 177.240 176.300 0.019 0.000 1.088 84 R CA 1.240 57.350 56.100 0.018 0.000 0.985 84 R CB -0.426 29.877 30.300 0.006 0.000 0.880 84 R HN 0.438 nan 8.270 nan 0.000 0.451 85 E N 1.067 121.284 120.200 0.028 0.000 2.324 85 E HA 0.168 4.517 4.350 -0.001 0.000 0.271 85 E C -1.071 175.583 176.600 0.090 0.000 1.028 85 E CA -0.143 56.280 56.400 0.039 0.000 0.890 85 E CB 0.809 30.544 29.700 0.060 0.000 1.004 85 E HN 0.009 nan 8.360 nan 0.000 0.431 86 V N 6.445 126.420 119.914 0.101 0.000 2.435 86 V HA 0.367 4.487 4.120 -0.001 0.000 0.290 86 V C -0.005 176.187 176.094 0.163 0.000 1.030 86 V CA -0.674 61.696 62.300 0.116 0.000 0.881 86 V CB 1.272 33.140 31.823 0.075 0.000 0.983 86 V HN 0.626 nan 8.190 nan 0.000 0.445 87 L N 4.627 125.888 121.223 0.062 0.000 2.362 87 L HA 0.654 4.993 4.340 -0.001 0.000 0.271 87 L C -0.664 176.030 176.870 -0.293 0.000 1.002 87 L CA -0.824 53.901 54.840 -0.192 0.000 0.818 87 L CB 2.333 44.244 42.059 -0.247 0.000 1.298 87 L HN 0.359 nan 8.230 nan 0.000 0.420 88 V N 1.275 120.913 119.914 -0.459 0.000 2.394 88 V HA 0.366 4.486 4.120 -0.001 0.000 0.282 88 V C -1.005 174.780 176.094 -0.514 0.000 1.031 88 V CA -0.453 61.662 62.300 -0.310 0.000 0.881 88 V CB 1.052 32.772 31.823 -0.173 0.000 0.982 88 V HN 0.595 nan 8.190 nan 0.000 0.451 89 W N 6.078 127.372 121.300 -0.010 0.000 2.736 89 W HA 0.598 5.257 4.660 -0.001 0.000 0.335 89 W C -2.375 174.145 176.519 0.002 0.000 1.059 89 W CA -2.174 55.164 57.345 -0.011 0.000 1.226 89 W CB 1.800 31.255 29.460 -0.009 0.000 1.416 89 W HN 0.299 nan 8.180 nan 0.000 0.505 90 P HA 0.215 nan 4.420 nan 0.000 0.281 90 P C -0.105 177.292 177.300 0.161 0.000 1.249 90 P CA -0.152 63.046 63.100 0.163 0.000 0.810 90 P CB 1.404 33.168 31.700 0.107 0.000 1.008 91 T N -2.195 112.433 114.554 0.123 0.000 2.897 91 T HA 0.213 4.562 4.350 -0.001 0.000 0.278 91 T C 1.206 175.940 174.700 0.057 0.000 0.981 91 T CA -0.248 61.897 62.100 0.075 0.000 0.973 91 T CB 0.864 69.760 68.868 0.047 0.000 1.092 91 T HN 0.287 nan 8.240 nan 0.000 0.543 92 E N -0.050 120.164 120.200 0.024 0.000 2.110 92 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 92 E C 2.203 178.819 176.600 0.027 0.000 0.988 92 E CA 1.621 58.032 56.400 0.018 0.000 0.804 92 E CB -0.420 29.280 29.700 -0.001 0.000 0.745 92 E HN 0.782 nan 8.360 nan 0.000 0.458 93 Q N -0.334 119.472 119.800 0.010 0.000 2.077 93 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 93 Q C 2.041 178.103 176.000 0.105 0.000 0.989 93 Q CA 1.986 57.788 55.803 -0.002 0.000 0.853 93 Q CB -0.327 28.334 28.738 -0.128 0.000 0.907 93 Q HN 0.356 nan 8.270 nan 0.000 0.418 94 A N 1.067 123.993 122.820 0.177 0.000 1.877 94 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 94 A C 2.128 179.779 177.584 0.111 0.000 1.186 94 A CA 1.586 53.785 52.037 0.271 0.000 0.620 94 A CB -0.676 18.467 19.000 0.237 0.000 0.822 94 A HN 0.458 nan 8.150 nan 0.000 0.443 95 R N -0.207 120.337 120.500 0.074 0.000 2.081 95 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 95 R C 2.049 178.376 176.300 0.045 0.000 1.131 95 R CA 1.776 57.901 56.100 0.042 0.000 0.960 95 R CB -0.242 30.080 30.300 0.036 0.000 0.856 95 R HN 0.696 nan 8.270 nan 0.000 0.436 96 E N -0.194 120.040 120.200 0.057 0.000 2.028 96 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 96 E C 2.016 178.666 176.600 0.084 0.000 0.988 96 E CA 1.052 57.487 56.400 0.059 0.000 0.799 96 E CB -0.140 29.589 29.700 0.049 0.000 0.755 96 E HN 0.456 nan 8.360 nan 0.000 0.447 97 A N 0.774 123.667 122.820 0.123 0.000 1.908 97 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 97 A C 2.032 179.683 177.584 0.110 0.000 1.181 97 A CA 1.453 53.589 52.037 0.165 0.000 0.627 97 A CB -0.314 18.862 19.000 0.293 0.000 0.818 97 A HN 0.109 nan 8.150 nan 0.000 0.445 98 L N -1.401 119.847 121.223 0.043 0.000 2.408 98 L HA 0.165 4.504 4.340 -0.001 0.000 0.215 98 L C 1.805 178.689 176.870 0.024 0.000 1.081 98 L CA 0.726 55.560 54.840 -0.009 0.000 0.840 98 L CB 0.142 42.096 42.059 -0.176 0.000 1.002 98 L HN 0.311 nan 8.230 nan 0.000 0.468 99 I N -2.042 118.544 120.570 0.027 0.000 3.623 99 I HA 0.051 4.220 4.170 -0.001 0.000 0.253 99 I C 2.161 178.298 176.117 0.034 0.000 1.144 99 I CA 1.390 62.707 61.300 0.028 0.000 1.461 99 I CB -1.214 36.796 38.000 0.016 0.000 1.575 99 I HN 0.195 nan 8.210 nan 0.000 0.445 100 T N -1.501 113.072 114.554 0.033 0.000 3.054 100 T HA 0.047 4.397 4.350 -0.001 0.000 0.259 100 T C 0.913 175.633 174.700 0.033 0.000 1.092 100 T CA 0.911 63.028 62.100 0.029 0.000 1.121 100 T CB -0.126 68.756 68.868 0.024 0.000 0.912 100 T HN 0.143 nan 8.240 nan 0.000 0.489 101 N N 2.007 120.733 118.700 0.044 0.000 2.636 101 N HA 0.330 5.070 4.740 -0.001 0.000 0.287 101 N C -3.081 172.470 175.510 0.067 0.000 1.817 101 N CA -1.578 51.499 53.050 0.046 0.000 0.842 101 N CB 1.077 39.587 38.487 0.038 0.000 1.353 101 N HN 0.225 nan 8.380 nan 0.000 0.500 102 P HA 0.187 nan 4.420 nan 0.000 0.274 102 P C -0.077 177.280 177.300 0.095 0.000 1.246 102 P CA -0.137 63.036 63.100 0.121 0.000 0.795 102 P CB 0.764 32.540 31.700 0.127 0.000 1.006 103 S N -0.092 115.672 115.700 0.107 0.000 2.579 103 S HA 0.271 4.740 4.470 -0.001 0.000 0.275 103 S C 1.539 176.139 174.600 -0.001 0.000 1.345 103 S CA -0.028 58.178 58.200 0.010 0.000 1.031 103 S CB 0.334 63.471 63.200 -0.106 0.000 0.892 103 S HN 0.574 nan 8.310 nan 0.000 0.529 104 A N 0.987 123.804 122.820 -0.005 0.000 1.940 104 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 104 A C 2.045 179.630 177.584 0.002 0.000 1.176 104 A CA 2.174 54.213 52.037 0.003 0.000 0.631 104 A CB -1.543 17.461 19.000 0.007 0.000 0.814 104 A HN 1.117 nan 8.150 nan 0.000 0.446 105 H N -0.753 118.244 119.070 -0.123 0.000 2.321 105 H HA -0.159 4.396 4.556 -0.001 0.000 0.300 105 H C 1.871 177.153 175.328 -0.076 0.000 1.087 105 H CA 2.352 58.317 56.048 -0.138 0.000 1.319 105 H CB -0.483 29.143 29.762 -0.227 0.000 1.379 105 H HN 0.744 nan 8.280 nan 0.000 0.501 106 H N -0.512 118.486 119.070 -0.119 0.000 2.387 106 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 106 H C 2.334 177.581 175.328 -0.135 0.000 1.090 106 H CA 0.995 56.943 56.048 -0.167 0.000 1.332 106 H CB 0.196 29.939 29.762 -0.032 0.000 1.386 106 H HN 0.515 nan 8.280 nan 0.000 0.516 107 Q N 0.445 120.263 119.800 0.030 0.000 2.050 107 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 107 Q C 2.740 178.715 176.000 -0.041 0.000 0.980 107 Q CA 1.030 56.835 55.803 0.004 0.000 0.840 107 Q CB -0.120 28.624 28.738 0.010 0.000 0.898 107 Q HN 0.493 nan 8.270 nan 0.000 0.424 108 A N 1.224 124.000 122.820 -0.073 0.000 1.883 108 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 108 A C 2.029 179.534 177.584 -0.131 0.000 1.186 108 A CA 1.294 53.278 52.037 -0.089 0.000 0.624 108 A CB -0.564 18.388 19.000 -0.080 0.000 0.822 108 A HN 0.250 nan 8.150 nan 0.000 0.444 109 I N 0.028 120.462 120.570 -0.227 0.000 2.142 109 I HA -0.200 3.970 4.170 -0.001 0.000 0.240 109 I C 2.619 178.645 176.117 -0.152 0.000 1.078 109 I CA 1.711 62.872 61.300 -0.232 0.000 1.343 109 I CB -1.420 36.375 38.000 -0.342 0.000 1.046 109 I HN 0.248 nan 8.210 nan 0.000 0.405 110 K N 0.207 120.537 120.400 -0.117 0.000 2.044 110 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 110 K C 2.181 178.755 176.600 -0.045 0.000 1.049 110 K CA 1.824 58.071 56.287 -0.067 0.000 0.927 110 K CB -1.312 31.180 32.500 -0.014 0.000 0.713 110 K HN 0.522 nan 8.250 nan 0.000 0.443 111 T N 0.703 115.232 114.554 -0.040 0.000 2.708 111 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 111 T C 1.515 176.194 174.700 -0.036 0.000 1.037 111 T CA 1.288 63.370 62.100 -0.029 0.000 1.146 111 T CB -0.270 68.584 68.868 -0.024 0.000 0.865 111 T HN 0.449 nan 8.240 nan 0.000 0.435 115 Q N -0.003 119.781 119.800 -0.026 0.000 2.155 115 Q HA 0.434 4.774 4.340 -0.001 0.000 0.220 115 Q C 0.739 176.721 176.000 -0.029 0.000 0.819 115 Q CA -0.078 55.711 55.803 -0.024 0.000 1.032 115 Q CB 0.431 29.158 28.738 -0.020 0.000 1.151 115 Q HN 0.193 nan 8.270 nan 0.000 0.487 116 I N 0.513 121.060 120.570 -0.038 0.000 2.277 116 I HA -0.035 4.135 4.170 -0.001 0.000 0.243 116 I C 0.800 176.887 176.117 -0.051 0.000 1.094 116 I CA 0.911 62.183 61.300 -0.047 0.000 1.393 116 I CB 0.283 38.247 38.000 -0.059 0.000 1.078 116 I HN 0.210 nan 8.210 nan 0.000 0.417 117 L N 0.173 121.363 121.223 -0.055 0.000 2.342 117 L HA 0.338 4.678 4.340 -0.001 0.000 0.271 117 L C 0.227 177.078 176.870 -0.032 0.000 1.008 117 L CA -0.782 54.026 54.840 -0.054 0.000 0.818 117 L CB 1.892 43.900 42.059 -0.085 0.000 1.296 117 L HN 0.130 nan 8.230 nan 0.000 0.427 118 T N -1.661 112.881 114.554 -0.020 0.000 2.788 118 T HA 0.206 4.555 4.350 -0.001 0.000 0.287 118 T C 1.251 175.949 174.700 -0.003 0.000 1.007 118 T CA -0.808 61.286 62.100 -0.009 0.000 1.005 118 T CB 1.366 70.231 68.868 -0.003 0.000 1.012 118 T HN 0.253 nan 8.240 nan 0.000 0.530 119 V N 0.831 120.747 119.914 0.003 0.000 2.407 119 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 119 V C 2.787 178.892 176.094 0.017 0.000 1.055 119 V CA 2.250 64.556 62.300 0.009 0.000 1.049 119 V CB -1.140 30.689 31.823 0.009 0.000 0.662 119 V HN 1.060 nan 8.190 nan 0.000 0.455 120 E N 0.885 121.095 120.200 0.016 0.000 2.023 120 E HA -0.288 4.062 4.350 -0.001 0.000 0.196 120 E C 2.281 178.901 176.600 0.033 0.000 1.003 120 E CA 1.830 58.243 56.400 0.021 0.000 0.809 120 E CB -0.175 29.535 29.700 0.016 0.000 0.755 120 E HN 0.859 nan 8.360 nan 0.000 0.449 121 E N -0.025 120.193 120.200 0.030 0.000 2.274 121 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 121 E C 2.085 178.728 176.600 0.073 0.000 0.996 121 E CA 1.109 57.537 56.400 0.047 0.000 0.840 121 E CB -0.075 29.640 29.700 0.026 0.000 0.772 121 E HN 0.073 nan 8.360 nan 0.000 0.491 122 S N 0.880 116.607 115.700 0.044 0.000 2.357 122 S HA -0.143 4.327 4.470 -0.001 0.000 0.221 122 S C 1.858 176.526 174.600 0.113 0.000 1.031 122 S CA 1.180 59.414 58.200 0.056 0.000 0.982 122 S CB -0.124 63.084 63.200 0.014 0.000 0.853 122 S HN 0.358 nan 8.310 nan 0.000 0.458 123 E N 0.121 120.366 120.200 0.075 0.000 2.110 123 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 123 E C 2.221 178.864 176.600 0.071 0.000 0.988 123 E CA 1.183 57.622 56.400 0.065 0.000 0.804 123 E CB -0.137 29.586 29.700 0.038 0.000 0.745 123 E HN 0.432 nan 8.360 nan 0.000 0.458 124 Q N 0.380 120.228 119.800 0.081 0.000 2.083 124 Q HA -0.158 4.182 4.340 -0.001 0.000 0.198 124 Q C 1.747 177.799 176.000 0.086 0.000 0.969 124 Q CA 1.275 57.119 55.803 0.069 0.000 0.838 124 Q CB -0.410 28.367 28.738 0.066 0.000 0.900 124 Q HN 0.298 nan 8.270 nan 0.000 0.436 125 F N 0.085 120.031 119.950 -0.007 0.000 2.095 125 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 125 F C 1.582 177.376 175.800 -0.010 0.000 1.104 125 F CA 1.561 59.555 58.000 -0.009 0.000 1.232 125 F CB -0.150 38.844 39.000 -0.010 0.000 0.987 125 F HN 0.124 nan 8.300 nan 0.000 0.475 126 L N -0.423 120.873 121.223 0.121 0.000 2.141 126 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 126 L C 2.740 179.577 176.870 -0.054 0.000 1.094 126 L CA 0.914 55.765 54.840 0.018 0.000 0.763 126 L CB -1.091 41.023 42.059 0.091 0.000 0.908 126 L HN 0.248 nan 8.230 nan 0.000 0.437 127 A N -0.285 122.517 122.820 -0.030 0.000 1.898 127 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 127 A C 2.352 179.891 177.584 -0.074 0.000 1.181 127 A CA 2.219 54.233 52.037 -0.038 0.000 0.620 127 A CB -0.813 18.179 19.000 -0.014 0.000 0.819 127 A HN 0.354 nan 8.150 nan 0.000 0.442 128 T N 0.008 114.496 114.554 -0.110 0.000 2.867 128 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 128 T C 1.789 176.372 174.700 -0.196 0.000 1.057 128 T CA 1.350 63.365 62.100 -0.142 0.000 1.136 128 T CB -0.270 68.507 68.868 -0.153 0.000 0.874 128 T HN 0.292 nan 8.240 nan 0.000 0.466 129 L N 1.623 122.679 121.223 -0.280 0.000 2.056 129 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 129 L C 1.825 178.610 176.870 -0.141 0.000 1.078 129 L CA 1.812 56.494 54.840 -0.263 0.000 0.749 129 L CB -0.654 41.212 42.059 -0.322 0.000 0.901 129 L HN 0.047 nan 8.230 nan 0.000 0.433 130 D N -0.264 120.073 120.400 -0.104 0.000 2.097 130 D HA -0.234 4.406 4.640 -0.001 0.000 0.195 130 D C 2.113 178.378 176.300 -0.059 0.000 0.989 130 D CA 1.374 55.335 54.000 -0.065 0.000 0.827 130 D CB -0.085 40.688 40.800 -0.046 0.000 0.966 130 D HN 0.356 nan 8.370 nan 0.000 0.456 131 K N 0.176 120.538 120.400 -0.064 0.000 2.063 131 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 131 K C 2.108 178.676 176.600 -0.053 0.000 1.048 131 K CA 0.635 56.890 56.287 -0.052 0.000 0.928 131 K CB -0.162 32.308 32.500 -0.051 0.000 0.713 131 K HN -0.010 nan 8.250 nan 0.000 0.442 132 L N 1.410 122.591 121.223 -0.071 0.000 1.994 132 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 132 L C 1.913 178.754 176.870 -0.049 0.000 1.071 132 L CA 1.599 56.400 54.840 -0.064 0.000 0.745 132 L CB -0.475 41.532 42.059 -0.088 0.000 0.892 132 L HN 0.210 nan 8.230 nan 0.000 0.431 133 L N -1.242 119.950 121.223 -0.052 0.000 2.046 133 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 133 L C 2.478 179.330 176.870 -0.030 0.000 1.077 133 L CA 0.992 55.809 54.840 -0.039 0.000 0.747 133 L CB -0.543 41.491 42.059 -0.040 0.000 0.896 133 L HN 0.245 nan 8.230 nan 0.000 0.432 134 I N 0.373 120.925 120.570 -0.031 0.000 2.163 134 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 134 I C 2.573 178.678 176.117 -0.021 0.000 1.085 134 I CA 1.760 63.046 61.300 -0.024 0.000 1.347 134 I CB -1.193 36.793 38.000 -0.024 0.000 1.044 134 I HN 0.173 nan 8.210 nan 0.000 0.408 135 G N 0.008 108.793 108.800 -0.024 0.000 2.418 135 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 135 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 135 G C 1.735 176.625 174.900 -0.017 0.000 1.158 135 G CA 0.656 45.744 45.100 -0.020 0.000 0.771 135 G HN 0.356 nan 8.290 nan 0.000 0.545 136 L N -0.229 120.983 121.223 -0.018 0.000 2.141 136 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 136 L C 3.055 179.918 176.870 -0.012 0.000 1.094 136 L CA 0.964 55.796 54.840 -0.014 0.000 0.763 136 L CB -0.341 41.709 42.059 -0.015 0.000 0.908 136 L HN 0.262 nan 8.230 nan 0.000 0.437 137 Q N -0.216 119.576 119.800 -0.013 0.000 2.297 137 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 137 Q C 0.968 176.962 176.000 -0.010 0.000 0.962 137 Q CA 0.893 56.689 55.803 -0.011 0.000 0.879 137 Q CB 0.008 28.738 28.738 -0.012 0.000 0.947 137 Q HN 0.440 nan 8.270 nan 0.000 0.462 138 N N -0.127 118.567 118.700 -0.011 0.000 2.313 138 N HA 0.129 4.869 4.740 -0.001 0.000 0.207 138 N C -0.519 174.987 175.510 -0.008 0.000 1.141 138 N CA 0.096 53.140 53.050 -0.009 0.000 0.830 138 N CB 0.261 38.742 38.487 -0.010 0.000 1.008 138 N HN 0.118 nan 8.380 nan 0.000 0.481 139 L N 0.971 122.189 121.223 -0.008 0.000 2.473 139 L HA 0.205 4.545 4.340 -0.001 0.000 0.268 139 L C -1.522 175.345 176.870 -0.005 0.000 1.215 139 L CA -1.511 53.325 54.840 -0.006 0.000 0.823 139 L CB -0.197 41.859 42.059 -0.006 0.000 1.099 139 L HN -0.036 nan 8.230 nan 0.000 0.483 140 P HA 0.162 nan 4.420 nan 0.000 0.264 140 P C 0.281 177.579 177.300 -0.004 0.000 1.193 140 P CA -0.015 63.083 63.100 -0.004 0.000 0.763 140 P CB 0.499 32.196 31.700 -0.004 0.000 0.810 141 I N 0.000 120.568 120.570 -0.004 0.000 2.984 141 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 141 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 141 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 141 I HN 0.000 nan 8.210 nan 0.000 0.494