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 2qq4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSVLDELYRE ILLDHYQSPR NFGVLPQATK QAGGMNPSCG DQVEVMVLLE DATA SEQUENCE GDTIADIRFQ GQGCAISTAS ASLMTEAVKG KKVAEALELS RKFQAMVVEG DATA SEQUENCE APPDPTLGDL LALQGVAKLP ARVKCATLAW HALEEALR 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 S N 1.633 117.327 115.700 -0.011 0.000 2.343 2 S HA -0.060 4.412 4.470 0.004 0.000 0.219 2 S C 1.397 175.980 174.600 -0.028 0.000 1.033 2 S CA 2.322 60.515 58.200 -0.011 0.000 1.014 2 S CB -0.026 63.170 63.200 -0.007 0.000 0.915 2 S HN 0.551 nan 8.310 nan 0.000 0.435 3 V N 2.159 122.050 119.914 -0.038 0.000 2.332 3 V HA -0.161 3.961 4.120 0.004 0.000 0.248 3 V C 2.363 178.400 176.094 -0.094 0.000 1.055 3 V CA 1.806 64.076 62.300 -0.051 0.000 1.038 3 V CB -0.669 31.126 31.823 -0.048 0.000 0.651 3 V HN 0.466 nan 8.190 nan 0.000 0.450 4 L N -0.481 120.662 121.223 -0.134 0.000 2.109 4 L HA -0.134 4.208 4.340 0.004 0.000 0.207 4 L C 2.310 178.983 176.870 -0.329 0.000 1.086 4 L CA 1.298 55.967 54.840 -0.285 0.000 0.760 4 L CB -0.644 41.241 42.059 -0.290 0.000 0.910 4 L HN 0.323 nan 8.230 nan 0.000 0.437 5 D N 0.102 120.441 120.400 -0.101 0.000 2.178 5 D HA -0.171 4.471 4.640 0.004 0.000 0.201 5 D C 2.102 178.431 176.300 0.048 0.000 0.980 5 D CA 1.057 55.087 54.000 0.050 0.000 0.842 5 D CB 0.053 40.893 40.800 0.066 0.000 0.948 5 D HN 0.397 nan 8.370 nan 0.000 0.472 6 E N -0.143 120.052 120.200 -0.008 0.000 2.158 6 E HA -0.097 4.255 4.350 0.004 0.000 0.191 6 E C 2.079 178.684 176.600 0.007 0.000 0.982 6 E CA 0.101 56.507 56.400 0.011 0.000 0.823 6 E CB -0.011 29.688 29.700 -0.002 0.000 0.766 6 E HN 0.164 nan 8.360 nan 0.000 0.468 7 L N 0.507 121.692 121.223 -0.063 0.000 2.017 7 L HA -0.197 4.146 4.340 0.004 0.000 0.208 7 L C 2.065 178.960 176.870 0.041 0.000 1.073 7 L CA 1.723 56.527 54.840 -0.061 0.000 0.745 7 L CB -0.686 41.267 42.059 -0.175 0.000 0.894 7 L HN 0.128 nan 8.230 nan 0.000 0.432 8 Y N -0.430 119.891 120.300 0.035 0.000 2.165 8 Y HA -0.315 4.239 4.550 0.007 0.000 0.286 8 Y C 2.913 178.841 175.900 0.047 0.000 1.155 8 Y CA 1.280 59.405 58.100 0.041 0.000 1.164 8 Y CB -0.197 38.281 38.460 0.030 0.000 0.978 8 Y HN 0.221 nan 8.280 nan 0.000 0.513 9 R N 0.622 121.244 120.500 0.203 0.000 2.081 9 R HA -0.170 4.172 4.340 0.004 0.000 0.235 9 R C 2.015 178.386 176.300 0.118 0.000 1.131 9 R CA 1.575 57.752 56.100 0.128 0.000 0.960 9 R CB -0.055 30.297 30.300 0.086 0.000 0.856 9 R HN 0.246 nan 8.270 nan 0.000 0.436 10 E N 0.534 120.799 120.200 0.108 0.000 2.110 10 E HA -0.193 4.159 4.350 0.004 0.000 0.193 10 E C 2.041 178.719 176.600 0.131 0.000 0.988 10 E CA 1.190 57.648 56.400 0.097 0.000 0.804 10 E CB -0.143 29.598 29.700 0.068 0.000 0.745 10 E HN 0.482 nan 8.360 nan 0.000 0.458 11 I N 0.910 121.583 120.570 0.171 0.000 2.179 11 I HA -0.283 3.889 4.170 0.004 0.000 0.242 11 I C 2.520 178.801 176.117 0.273 0.000 1.088 11 I CA 0.892 62.333 61.300 0.235 0.000 1.357 11 I CB -0.313 37.844 38.000 0.263 0.000 1.051 11 I HN 0.066 nan 8.210 nan 0.000 0.409 12 L N 0.262 121.603 121.223 0.197 0.000 2.012 12 L HA -0.256 4.087 4.340 0.004 0.000 0.210 12 L C 2.606 179.601 176.870 0.208 0.000 1.073 12 L CA 1.542 56.484 54.840 0.170 0.000 0.748 12 L CB -0.642 41.476 42.059 0.099 0.000 0.891 12 L HN 0.292 nan 8.230 nan 0.000 0.431 13 L N -0.390 120.939 121.223 0.178 0.000 2.042 13 L HA -0.263 4.080 4.340 0.004 0.000 0.210 13 L C 2.360 179.348 176.870 0.198 0.000 1.076 13 L CA 1.395 56.362 54.840 0.212 0.000 0.749 13 L CB -0.634 41.515 42.059 0.150 0.000 0.893 13 L HN 0.344 nan 8.230 nan 0.000 0.432 14 D N -0.587 119.894 120.400 0.135 0.000 2.097 14 D HA -0.225 4.417 4.640 0.004 0.000 0.195 14 D C 2.169 178.459 176.300 -0.016 0.000 0.989 14 D CA 1.487 55.506 54.000 0.032 0.000 0.827 14 D CB -0.052 40.742 40.800 -0.010 0.000 0.966 14 D HN 0.320 nan 8.370 nan 0.000 0.456 15 H N -1.364 117.756 119.070 0.084 0.000 2.423 15 H HA -0.135 4.422 4.556 0.002 0.000 0.297 15 H C 1.802 177.191 175.328 0.102 0.000 1.075 15 H CA 1.280 57.374 56.048 0.077 0.000 1.342 15 H CB -0.186 29.617 29.762 0.069 0.000 1.395 15 H HN 0.321 nan 8.280 nan 0.000 0.530 16 Y N 2.056 122.415 120.300 0.098 0.000 2.133 16 Y HA -0.200 4.352 4.550 0.003 0.000 0.287 16 Y C 2.414 178.309 175.900 -0.008 0.000 1.134 16 Y CA 1.512 59.636 58.100 0.040 0.000 1.133 16 Y CB -0.360 38.121 38.460 0.035 0.000 0.987 16 Y HN 0.070 nan 8.280 nan 0.000 0.502 17 Q N -0.424 119.222 119.800 -0.256 0.000 2.079 17 Q HA -0.019 4.324 4.340 0.004 0.000 0.200 17 Q C 0.236 176.089 176.000 -0.246 0.000 0.974 17 Q CA 1.456 57.036 55.803 -0.371 0.000 0.840 17 Q CB 0.018 28.643 28.738 -0.188 0.000 0.898 17 Q HN 0.280 nan 8.270 nan 0.000 0.430 18 S N 1.520 117.128 115.700 -0.153 0.000 2.112 18 S HA 0.263 4.735 4.470 0.004 0.000 0.151 18 S C -2.530 172.020 174.600 -0.082 0.000 1.723 18 S CA -1.030 57.096 58.200 -0.123 0.000 1.263 18 S CB 1.077 64.213 63.200 -0.106 0.000 1.194 18 S HN 0.129 nan 8.310 nan 0.000 0.419 19 P HA 0.173 nan 4.420 nan 0.000 0.266 19 P C -0.297 177.101 177.300 0.164 0.000 1.195 19 P CA -0.321 62.854 63.100 0.125 0.000 0.768 19 P CB 0.682 32.489 31.700 0.179 0.000 0.838 20 R N 1.980 122.629 120.500 0.248 0.000 2.528 20 R HA 0.226 4.568 4.340 0.004 0.000 0.271 20 R C 0.700 177.169 176.300 0.282 0.000 1.056 20 R CA -0.375 55.845 56.100 0.200 0.000 1.117 20 R CB -0.711 29.695 30.300 0.177 0.000 1.085 20 R HN 0.485 nan 8.270 nan 0.000 0.530 21 N N -0.328 118.474 118.700 0.170 0.000 2.721 21 N HA -0.272 4.470 4.740 0.004 0.000 0.249 21 N C -1.229 174.341 175.510 0.099 0.000 1.072 21 N CA 0.395 53.527 53.050 0.136 0.000 0.710 21 N CB -1.032 37.550 38.487 0.159 0.000 0.993 21 N HN 0.328 nan 8.380 nan 0.000 0.547 22 F N 1.252 121.097 119.950 -0.175 0.000 2.391 22 F HA 0.655 5.184 4.527 0.004 0.000 0.359 22 F C 0.970 176.569 175.800 -0.335 0.000 1.122 22 F CA 0.772 58.461 58.000 -0.519 0.000 1.120 22 F CB 0.558 39.255 39.000 -0.505 0.000 1.142 22 F HN 0.190 nan 8.300 nan 0.000 0.483 23 G N 3.622 111.845 108.800 -0.961 0.000 2.351 23 G HA2 0.303 4.266 3.960 0.004 0.000 0.353 23 G HA3 0.303 4.266 3.960 0.004 0.000 0.353 23 G C -1.321 173.332 174.900 -0.412 0.000 1.358 23 G CA -0.632 44.047 45.100 -0.702 0.000 0.995 23 G HN 1.267 nan 8.290 nan 0.000 0.611 24 V N -1.485 118.249 119.914 -0.300 0.000 2.872 24 V HA 0.681 4.803 4.120 0.004 0.000 0.307 24 V C 0.390 176.404 176.094 -0.134 0.000 1.072 24 V CA -0.352 61.835 62.300 -0.187 0.000 1.148 24 V CB 1.396 33.133 31.823 -0.144 0.000 0.954 24 V HN 1.647 nan 8.190 nan 0.000 0.490 25 L N 7.000 128.166 121.223 -0.096 0.000 2.316 25 L HA 0.684 5.027 4.340 0.004 0.000 0.280 25 L C -2.138 174.702 176.870 -0.051 0.000 1.006 25 L CA -1.954 52.846 54.840 -0.067 0.000 0.836 25 L CB 1.334 43.363 42.059 -0.051 0.000 1.221 25 L HN 0.719 nan 8.230 nan 0.000 0.418 26 P HA 0.093 nan 4.420 nan 0.000 0.271 26 P C -0.704 176.579 177.300 -0.028 0.000 1.218 26 P CA 0.069 63.148 63.100 -0.036 0.000 0.780 26 P CB 0.712 32.392 31.700 -0.034 0.000 0.901 27 Q N -1.260 118.526 119.800 -0.024 0.000 2.494 27 Q HA -0.195 4.147 4.340 0.004 0.000 0.272 27 Q C -0.012 175.977 176.000 -0.017 0.000 1.145 27 Q CA 0.484 56.276 55.803 -0.018 0.000 0.943 27 Q CB -2.036 26.693 28.738 -0.016 0.000 1.338 27 Q HN 0.739 nan 8.270 nan 0.000 0.492 28 A N 0.015 122.823 122.820 -0.020 0.000 2.524 28 A HA 0.206 4.528 4.320 0.004 0.000 0.250 28 A C 1.311 178.887 177.584 -0.012 0.000 1.078 28 A CA 0.697 52.723 52.037 -0.018 0.000 0.761 28 A CB 0.428 19.415 19.000 -0.022 0.000 1.012 28 A HN 0.327 nan 8.150 nan 0.000 0.500 29 T N 1.511 116.059 114.554 -0.009 0.000 2.746 29 T HA -0.033 4.320 4.350 0.004 0.000 0.267 29 T C 0.927 175.624 174.700 -0.004 0.000 1.039 29 T CA 1.990 64.087 62.100 -0.006 0.000 1.142 29 T CB -0.132 68.733 68.868 -0.004 0.000 0.866 29 T HN 0.766 nan 8.240 nan 0.000 0.444 30 K N 0.166 120.564 120.400 -0.004 0.000 2.607 30 K HA 0.344 4.666 4.320 0.004 0.000 0.287 30 K C -2.069 174.530 176.600 -0.002 0.000 0.996 30 K CA -0.878 55.409 56.287 -0.001 0.000 0.876 30 K CB 1.565 34.066 32.500 0.003 0.000 1.496 30 K HN 0.236 nan 8.250 nan 0.000 0.415 31 Q N 0.972 120.773 119.800 0.002 0.000 2.472 31 Q HA 0.782 5.125 4.340 0.004 0.000 0.281 31 Q C -2.007 174.000 176.000 0.011 0.000 0.997 31 Q CA -1.225 54.580 55.803 0.004 0.000 0.828 31 Q CB 2.227 30.964 28.738 -0.002 0.000 1.443 31 Q HN 0.594 nan 8.270 nan 0.000 0.390 32 A N 0.646 123.477 122.820 0.019 0.000 2.539 32 A HA 0.943 5.265 4.320 0.004 0.000 0.296 32 A C -0.654 176.952 177.584 0.036 0.000 1.073 32 A CA -0.172 51.881 52.037 0.027 0.000 0.700 32 A CB 1.947 20.967 19.000 0.033 0.000 1.296 32 A HN 0.913 nan 8.150 nan 0.000 0.405 33 G N -0.809 108.015 108.800 0.040 0.000 2.489 33 G HA2 0.755 4.717 3.960 0.004 0.000 0.327 33 G HA3 0.755 4.717 3.960 0.004 0.000 0.327 33 G C -0.184 174.752 174.900 0.060 0.000 1.189 33 G CA -0.375 44.755 45.100 0.049 0.000 0.962 33 G HN 1.558 nan 8.290 nan 0.000 0.486 34 G N -0.490 108.352 108.800 0.070 0.000 2.733 34 G HA2 0.548 4.511 3.960 0.004 0.000 0.297 34 G HA3 0.548 4.511 3.960 0.004 0.000 0.297 34 G C -1.180 173.767 174.900 0.078 0.000 1.422 34 G CA -0.589 44.560 45.100 0.081 0.000 0.942 34 G HN 0.487 nan 8.290 nan 0.000 0.510 35 M N 1.369 121.013 119.600 0.073 0.000 2.386 35 M HA 0.378 4.860 4.480 0.004 0.000 0.293 35 M C -1.234 175.106 176.300 0.068 0.000 1.120 35 M CA -0.837 54.503 55.300 0.066 0.000 0.909 35 M CB 2.301 34.931 32.600 0.051 0.000 1.661 35 M HN 0.624 nan 8.290 nan 0.000 0.452 36 N N 4.422 123.162 118.700 0.066 0.000 2.844 36 N HA 0.339 5.081 4.740 0.004 0.000 0.268 36 N C -1.975 173.564 175.510 0.048 0.000 1.574 36 N CA -1.596 51.491 53.050 0.062 0.000 0.838 36 N CB 1.124 39.654 38.487 0.072 0.000 1.177 36 N HN 0.243 nan 8.380 nan 0.000 0.495 37 P HA -0.182 nan 4.420 nan 0.000 0.218 37 P C 1.202 178.519 177.300 0.029 0.000 1.146 37 P CA 0.826 63.946 63.100 0.033 0.000 0.813 37 P CB 0.387 32.103 31.700 0.028 0.000 0.778 38 S N -1.482 114.235 115.700 0.029 0.000 2.440 38 S HA -0.152 4.321 4.470 0.004 0.000 0.238 38 S C 1.918 176.532 174.600 0.023 0.000 1.010 38 S CA 1.506 59.721 58.200 0.024 0.000 0.972 38 S CB -0.832 62.383 63.200 0.024 0.000 0.774 38 S HN 0.334 nan 8.310 nan 0.000 0.501 39 C N -1.019 118.298 119.300 0.028 0.000 3.095 39 C HA 0.603 5.065 4.460 0.004 0.000 0.472 39 C C 1.558 176.566 174.990 0.030 0.000 1.348 39 C CA 0.676 59.709 59.018 0.026 0.000 2.206 39 C CB -0.042 27.714 27.740 0.027 0.000 3.088 39 C HN 0.833 nan 8.230 nan 0.000 0.599 40 G N 2.030 110.852 108.800 0.037 0.000 2.151 40 G HA2 -0.079 3.883 3.960 0.004 0.000 0.156 40 G HA3 -0.079 3.883 3.960 0.004 0.000 0.156 40 G C -0.816 174.115 174.900 0.051 0.000 1.017 40 G CA 0.207 45.331 45.100 0.041 0.000 0.686 40 G HN 0.544 nan 8.290 nan 0.000 0.503 41 D N 0.355 120.788 120.400 0.057 0.000 2.225 41 D HA 0.533 5.175 4.640 0.004 0.000 0.249 41 D C 0.170 176.517 176.300 0.078 0.000 1.052 41 D CA 0.187 54.229 54.000 0.071 0.000 0.909 41 D CB 1.651 42.492 40.800 0.069 0.000 1.186 41 D HN 0.351 nan 8.370 nan 0.000 0.431 42 Q N 1.043 120.900 119.800 0.095 0.000 2.315 42 Q HA 0.579 4.921 4.340 0.004 0.000 0.273 42 Q C -2.083 173.997 176.000 0.132 0.000 1.053 42 Q CA -0.773 55.089 55.803 0.098 0.000 0.817 42 Q CB 2.848 31.638 28.738 0.087 0.000 1.326 42 Q HN 0.335 nan 8.270 nan 0.000 0.423 43 V N 2.527 122.517 119.914 0.126 0.000 3.087 43 V HA 0.575 4.697 4.120 0.004 0.000 0.306 43 V C -1.933 174.238 176.094 0.129 0.000 1.187 43 V CA -0.406 61.994 62.300 0.167 0.000 0.999 43 V CB 2.479 34.390 31.823 0.147 0.000 1.049 43 V HN 0.826 nan 8.190 nan 0.000 0.431 44 E N 3.787 124.077 120.200 0.150 0.000 2.241 44 E HA 0.516 4.869 4.350 0.004 0.000 0.263 44 E C -1.411 175.252 176.600 0.105 0.000 0.882 44 E CA -0.377 56.077 56.400 0.090 0.000 0.769 44 E CB 2.203 31.931 29.700 0.046 0.000 1.185 44 E HN 0.458 nan 8.360 nan 0.000 0.415 45 V N 3.881 123.834 119.914 0.065 0.000 2.435 45 V HA 0.499 4.621 4.120 0.004 0.000 0.290 45 V C -0.002 176.104 176.094 0.019 0.000 1.030 45 V CA -0.485 61.844 62.300 0.050 0.000 0.881 45 V CB 1.351 33.174 31.823 -0.000 0.000 0.983 45 V HN 0.611 nan 8.190 nan 0.000 0.445 46 M N 5.575 125.182 119.600 0.011 0.000 2.393 46 M HA 0.724 5.206 4.480 0.004 0.000 0.316 46 M C -0.835 175.459 176.300 -0.010 0.000 1.087 46 M CA -0.780 54.516 55.300 -0.007 0.000 0.937 46 M CB 2.247 34.833 32.600 -0.022 0.000 1.668 46 M HN 0.558 nan 8.290 nan 0.000 0.438 47 V N 1.366 121.273 119.914 -0.011 0.000 2.914 47 V HA 0.744 4.866 4.120 0.004 0.000 0.314 47 V C -1.450 174.638 176.094 -0.011 0.000 1.084 47 V CA -0.875 61.417 62.300 -0.013 0.000 0.963 47 V CB 2.181 33.997 31.823 -0.013 0.000 1.025 47 V HN 0.909 nan 8.190 nan 0.000 0.432 48 L N 4.103 125.319 121.223 -0.011 0.000 2.316 48 L HA 0.632 4.975 4.340 0.004 0.000 0.280 48 L C -1.101 175.765 176.870 -0.006 0.000 1.006 48 L CA -0.511 54.324 54.840 -0.009 0.000 0.836 48 L CB 1.117 43.170 42.059 -0.010 0.000 1.221 48 L HN 0.725 nan 8.230 nan 0.000 0.418 49 L N 4.848 126.069 121.223 -0.004 0.000 2.322 49 L HA 0.510 4.853 4.340 0.004 0.000 0.279 49 L C -0.430 176.440 176.870 -0.000 0.000 1.036 49 L CA -0.460 54.380 54.840 -0.001 0.000 0.807 49 L CB 1.644 43.704 42.059 0.001 0.000 1.226 49 L HN 0.575 nan 8.230 nan 0.000 0.433 50 E N 2.102 122.303 120.200 0.001 0.000 2.502 50 E HA 0.457 4.810 4.350 0.004 0.000 0.261 50 E C 0.198 176.800 176.600 0.003 0.000 0.974 50 E CA -0.079 56.322 56.400 0.002 0.000 0.795 50 E CB 1.700 31.400 29.700 0.001 0.000 1.385 50 E HN 0.820 nan 8.360 nan 0.000 0.400 51 G N 3.729 112.532 108.800 0.004 0.000 2.523 51 G HA2 -0.323 3.639 3.960 0.004 0.000 0.271 51 G HA3 -0.323 3.639 3.960 0.004 0.000 0.271 51 G C 0.223 175.127 174.900 0.007 0.000 1.146 51 G CA 0.283 45.386 45.100 0.005 0.000 0.961 51 G HN 0.662 nan 8.290 nan 0.000 0.549 52 D N 0.658 121.062 120.400 0.008 0.000 2.424 52 D HA 0.322 4.965 4.640 0.004 0.000 0.220 52 D C 0.512 176.818 176.300 0.011 0.000 1.150 52 D CA 0.804 54.810 54.000 0.010 0.000 0.831 52 D CB 0.227 41.033 40.800 0.011 0.000 0.981 52 D HN 0.447 nan 8.370 nan 0.000 0.500 53 T N 0.873 115.432 114.554 0.009 0.000 2.856 53 T HA 0.454 4.807 4.350 0.004 0.000 0.283 53 T C 0.379 175.082 174.700 0.005 0.000 1.008 53 T CA -0.600 61.505 62.100 0.008 0.000 0.997 53 T CB 2.079 70.951 68.868 0.008 0.000 0.992 53 T HN 0.012 nan 8.240 nan 0.000 0.454 54 I N 2.986 123.558 120.570 0.004 0.000 2.294 54 I HA 0.226 4.398 4.170 0.004 0.000 0.295 54 I C 1.481 177.597 176.117 -0.002 0.000 1.098 54 I CA -0.425 60.874 61.300 -0.001 0.000 1.277 54 I CB 0.760 38.756 38.000 -0.006 0.000 1.434 54 I HN 0.831 nan 8.210 nan 0.000 0.498 55 A N 4.553 127.372 122.820 -0.002 0.000 1.898 55 A HA -0.082 4.240 4.320 0.004 0.000 0.216 55 A C 0.791 178.374 177.584 -0.003 0.000 1.181 55 A CA 1.415 53.451 52.037 -0.001 0.000 0.620 55 A CB -0.042 18.957 19.000 -0.002 0.000 0.819 55 A HN 0.668 nan 8.150 nan 0.000 0.442 56 D N -2.836 117.560 120.400 -0.006 0.000 2.599 56 D HA 0.633 5.276 4.640 0.004 0.000 0.252 56 D C -1.370 174.925 176.300 -0.010 0.000 1.232 56 D CA -0.248 53.748 54.000 -0.006 0.000 0.819 56 D CB 1.658 42.453 40.800 -0.008 0.000 1.401 56 D HN 0.216 nan 8.370 nan 0.000 0.429 57 I N 0.263 120.829 120.570 -0.006 0.000 2.828 57 I HA 0.506 4.678 4.170 0.004 0.000 0.295 57 I C -1.759 174.368 176.117 0.017 0.000 1.459 57 I CA -0.452 60.844 61.300 -0.006 0.000 1.015 57 I CB 1.438 39.424 38.000 -0.023 0.000 1.345 57 I HN 0.370 nan 8.210 nan 0.000 0.449 58 R N 5.119 125.636 120.500 0.028 0.000 2.752 58 R HA 0.616 4.958 4.340 0.004 0.000 0.271 58 R C -1.834 174.540 176.300 0.124 0.000 1.026 58 R CA -0.661 55.472 56.100 0.054 0.000 0.901 58 R CB 2.533 32.803 30.300 -0.050 0.000 1.243 58 R HN 0.564 nan 8.270 nan 0.000 0.463 59 F N -1.187 118.741 119.950 -0.036 0.000 2.613 59 F HA 0.635 5.165 4.527 0.003 0.000 0.314 59 F C -1.129 174.644 175.800 -0.044 0.000 1.075 59 F CA -0.788 57.204 58.000 -0.013 0.000 0.945 59 F CB 1.954 40.974 39.000 0.033 0.000 1.310 59 F HN 0.276 nan 8.300 nan 0.000 0.467 60 Q N 1.009 120.780 119.800 -0.048 0.000 2.553 60 Q HA 0.748 5.090 4.340 0.004 0.000 0.293 60 Q C -0.638 175.498 176.000 0.227 0.000 1.038 60 Q CA -0.954 54.726 55.803 -0.204 0.000 0.777 60 Q CB 2.911 31.473 28.738 -0.292 0.000 1.487 60 Q HN 1.346 nan 8.270 nan 0.000 0.426 61 G N 0.405 109.362 108.800 0.261 0.000 2.293 61 G HA2 0.076 4.038 3.960 0.004 0.000 0.282 61 G HA3 0.076 4.038 3.960 0.004 0.000 0.282 61 G C -2.035 173.038 174.900 0.288 0.000 1.299 61 G CA -0.716 44.539 45.100 0.259 0.000 1.018 61 G HN 0.560 nan 8.290 nan 0.000 0.478 62 Q N -0.937 118.988 119.800 0.208 0.000 2.472 62 Q HA 0.700 5.042 4.340 0.004 0.000 0.281 62 Q C -0.178 175.901 176.000 0.133 0.000 0.997 62 Q CA -0.673 55.227 55.803 0.160 0.000 0.828 62 Q CB 2.022 30.834 28.738 0.123 0.000 1.443 62 Q HN 2.433 nan 8.270 nan 0.000 0.390 63 G N -0.096 108.776 108.800 0.120 0.000 2.335 63 G HA2 0.357 4.319 3.960 0.004 0.000 0.291 63 G HA3 0.357 4.319 3.960 0.004 0.000 0.291 63 G C -0.528 174.426 174.900 0.090 0.000 1.261 63 G CA -0.266 44.892 45.100 0.096 0.000 0.871 63 G HN 1.221 nan 8.290 nan 0.000 0.491 64 C N 0.008 119.340 119.300 0.054 0.000 2.705 64 C HA 0.681 5.143 4.460 0.004 0.000 0.365 64 C C 2.445 177.427 174.990 -0.013 0.000 1.353 64 C CA 0.636 59.659 59.018 0.009 0.000 2.339 64 C CB 0.329 28.059 27.740 -0.016 0.000 2.576 64 C HN 1.909 nan 8.230 nan 0.000 0.716 65 A N 0.922 123.628 122.820 -0.190 0.000 1.933 65 A HA -0.059 4.264 4.320 0.004 0.000 0.218 65 A C 2.073 179.587 177.584 -0.117 0.000 1.175 65 A CA 1.859 53.666 52.037 -0.383 0.000 0.628 65 A CB -0.743 17.659 19.000 -0.997 0.000 0.814 65 A HN 0.889 nan 8.150 nan 0.000 0.444 66 I N 0.546 121.063 120.570 -0.088 0.000 2.179 66 I HA -0.269 3.904 4.170 0.004 0.000 0.242 66 I C 2.956 179.080 176.117 0.013 0.000 1.088 66 I CA 1.745 63.031 61.300 -0.023 0.000 1.357 66 I CB -0.372 37.619 38.000 -0.015 0.000 1.051 66 I HN 0.543 nan 8.210 nan 0.000 0.409 67 S N -0.274 115.437 115.700 0.019 0.000 2.383 67 S HA -0.157 4.316 4.470 0.004 0.000 0.227 67 S C 1.966 176.555 174.600 -0.019 0.000 1.026 67 S CA 1.707 59.919 58.200 0.019 0.000 0.981 67 S CB -0.847 62.378 63.200 0.041 0.000 0.818 67 S HN 0.357 nan 8.310 nan 0.000 0.472 68 T N 2.510 117.090 114.554 0.044 0.000 2.777 68 T HA 0.167 4.519 4.350 0.004 0.000 0.266 68 T C 2.215 176.918 174.700 0.006 0.000 1.040 68 T CA 1.310 63.453 62.100 0.073 0.000 1.141 68 T CB -0.753 68.239 68.868 0.205 0.000 0.868 68 T HN 0.626 nan 8.240 nan 0.000 0.444 69 A N 0.787 123.645 122.820 0.063 0.000 1.930 69 A HA -0.034 4.289 4.320 0.004 0.000 0.217 69 A C 2.545 180.083 177.584 -0.077 0.000 1.175 69 A CA 1.864 53.938 52.037 0.062 0.000 0.627 69 A CB -0.881 18.178 19.000 0.098 0.000 0.815 69 A HN 0.426 nan 8.150 nan 0.000 0.443 70 S N -0.511 115.141 115.700 -0.079 0.000 2.368 70 S HA -0.003 4.469 4.470 0.004 0.000 0.224 70 S C 2.198 176.607 174.600 -0.319 0.000 1.029 70 S CA 1.435 59.576 58.200 -0.098 0.000 0.988 70 S CB -0.429 62.798 63.200 0.046 0.000 0.838 70 S HN 0.765 nan 8.310 nan 0.000 0.462 71 A N 0.513 123.053 122.820 -0.467 0.000 1.877 71 A HA -0.063 4.260 4.320 0.004 0.000 0.216 71 A C 2.406 179.491 177.584 -0.831 0.000 1.186 71 A CA 2.184 53.687 52.037 -0.891 0.000 0.620 71 A CB -1.472 16.590 19.000 -1.562 0.000 0.822 71 A HN 0.581 nan 8.150 nan 0.000 0.443 72 S N -0.469 114.914 115.700 -0.529 0.000 2.353 72 S HA -0.124 4.348 4.470 0.004 0.000 0.222 72 S C 1.967 176.507 174.600 -0.099 0.000 1.035 72 S CA 1.582 59.759 58.200 -0.038 0.000 1.025 72 S CB -0.516 62.864 63.200 0.301 0.000 0.902 72 S HN 0.464 nan 8.310 nan 0.000 0.440 73 L N 0.970 122.021 121.223 -0.287 0.000 2.083 73 L HA -0.093 4.249 4.340 0.004 0.000 0.209 73 L C 2.772 179.481 176.870 -0.267 0.000 1.083 73 L CA 1.584 56.207 54.840 -0.362 0.000 0.752 73 L CB -0.424 41.406 42.059 -0.382 0.000 0.899 73 L HN 0.477 nan 8.230 nan 0.000 0.433 74 M N -0.131 119.219 119.600 -0.417 0.000 2.132 74 M HA -0.185 4.298 4.480 0.004 0.000 0.263 74 M C 2.453 178.448 176.300 -0.508 0.000 1.065 74 M CA 2.345 57.218 55.300 -0.711 0.000 1.122 74 M CB -0.307 31.444 32.600 -1.416 0.000 1.365 74 M HN 0.433 nan 8.290 nan 0.000 0.411 75 T N -1.750 112.596 114.554 -0.346 0.000 2.746 75 T HA -0.147 4.206 4.350 0.004 0.000 0.267 75 T C 1.541 176.188 174.700 -0.088 0.000 1.039 75 T CA 1.601 63.600 62.100 -0.169 0.000 1.142 75 T CB -0.657 68.208 68.868 -0.006 0.000 0.866 75 T HN 0.531 nan 8.240 nan 0.000 0.444 76 E N 1.428 121.596 120.200 -0.053 0.000 2.150 76 E HA 0.046 4.398 4.350 0.004 0.000 0.193 76 E C 2.552 179.143 176.600 -0.014 0.000 0.985 76 E CA 0.928 57.328 56.400 0.001 0.000 0.814 76 E CB -0.266 29.468 29.700 0.057 0.000 0.752 76 E HN 0.717 nan 8.360 nan 0.000 0.466 77 A N 1.050 123.842 122.820 -0.047 0.000 2.016 77 A HA -0.076 4.247 4.320 0.004 0.000 0.217 77 A C 2.323 179.910 177.584 0.006 0.000 1.162 77 A CA 1.235 53.273 52.037 0.002 0.000 0.662 77 A CB -0.137 18.898 19.000 0.059 0.000 0.812 77 A HN 0.222 nan 8.150 nan 0.000 0.450 78 V N -3.145 116.739 119.914 -0.050 0.000 3.621 78 V HA 0.237 4.359 4.120 0.004 0.000 0.263 78 V C 0.782 176.862 176.094 -0.023 0.000 1.272 78 V CA 0.263 62.545 62.300 -0.031 0.000 1.080 78 V CB -0.701 31.076 31.823 -0.076 0.000 0.816 78 V HN 0.330 nan 8.190 nan 0.000 0.451 79 K N 1.633 122.016 120.400 -0.028 0.000 2.472 79 K HA 0.293 4.615 4.320 0.004 0.000 0.280 79 K C 1.218 177.818 176.600 0.001 0.000 1.028 79 K CA 1.171 57.451 56.287 -0.012 0.000 1.045 79 K CB 0.029 32.527 32.500 -0.004 0.000 0.902 79 K HN 0.913 nan 8.250 nan 0.000 0.478 80 G N 2.913 111.714 108.800 0.002 0.000 2.159 80 G HA2 -0.212 3.750 3.960 0.004 0.000 0.256 80 G HA3 -0.212 3.750 3.960 0.004 0.000 0.256 80 G C -0.165 174.741 174.900 0.010 0.000 0.977 80 G CA 0.197 45.301 45.100 0.007 0.000 0.652 80 G HN 0.542 nan 8.290 nan 0.000 0.531 81 K N -0.043 120.364 120.400 0.011 0.000 2.168 81 K HA 0.544 4.866 4.320 0.004 0.000 0.239 81 K C 0.458 177.068 176.600 0.017 0.000 0.999 81 K CA -0.788 55.510 56.287 0.018 0.000 0.900 81 K CB 0.751 33.266 32.500 0.025 0.000 1.111 81 K HN 0.025 nan 8.250 nan 0.000 0.452 82 K N 1.248 121.660 120.400 0.021 0.000 2.249 82 K HA 0.097 4.419 4.320 0.004 0.000 0.280 82 K C 1.448 178.064 176.600 0.026 0.000 1.033 82 K CA -0.124 56.176 56.287 0.021 0.000 0.946 82 K CB 0.840 33.352 32.500 0.021 0.000 1.005 82 K HN 0.224 nan 8.250 nan 0.000 0.469 83 V N 2.433 122.361 119.914 0.023 0.000 2.278 83 V HA -0.361 3.761 4.120 0.004 0.000 0.251 83 V C 2.277 178.394 176.094 0.037 0.000 1.062 83 V CA 2.594 64.910 62.300 0.028 0.000 1.038 83 V CB -0.796 31.041 31.823 0.023 0.000 0.646 83 V HN 0.914 nan 8.190 nan 0.000 0.447 84 A N -0.663 122.176 122.820 0.033 0.000 1.902 84 A HA -0.253 4.069 4.320 0.004 0.000 0.217 84 A C 2.180 179.790 177.584 0.042 0.000 1.181 84 A CA 1.952 54.010 52.037 0.035 0.000 0.623 84 A CB -0.474 18.542 19.000 0.027 0.000 0.818 84 A HN 0.659 nan 8.150 nan 0.000 0.443 85 E N -0.234 119.990 120.200 0.041 0.000 2.051 85 E HA -0.134 4.219 4.350 0.004 0.000 0.192 85 E C 2.388 179.030 176.600 0.069 0.000 0.991 85 E CA 0.979 57.407 56.400 0.046 0.000 0.799 85 E CB -0.344 29.380 29.700 0.040 0.000 0.748 85 E HN 0.608 nan 8.360 nan 0.000 0.449 86 A N 1.454 124.318 122.820 0.074 0.000 1.892 86 A HA -0.203 4.119 4.320 0.004 0.000 0.218 86 A C 2.236 179.916 177.584 0.160 0.000 1.188 86 A CA 1.318 53.423 52.037 0.113 0.000 0.631 86 A CB -0.798 18.245 19.000 0.071 0.000 0.822 86 A HN 0.149 nan 8.150 nan 0.000 0.447 87 L N -1.039 120.252 121.223 0.115 0.000 2.131 87 L HA -0.183 4.160 4.340 0.004 0.000 0.210 87 L C 2.638 179.563 176.870 0.092 0.000 1.092 87 L CA 1.580 56.490 54.840 0.116 0.000 0.759 87 L CB -0.457 41.651 42.059 0.081 0.000 0.903 87 L HN 0.441 nan 8.230 nan 0.000 0.435 88 E N 0.861 121.103 120.200 0.070 0.000 2.072 88 E HA -0.186 4.166 4.350 0.004 0.000 0.191 88 E C 2.195 178.814 176.600 0.032 0.000 0.985 88 E CA 1.272 57.698 56.400 0.043 0.000 0.801 88 E CB -0.257 29.464 29.700 0.035 0.000 0.750 88 E HN 0.348 nan 8.360 nan 0.000 0.452 89 L N -0.086 121.176 121.223 0.065 0.000 2.083 89 L HA -0.157 4.185 4.340 0.004 0.000 0.209 89 L C 2.535 179.345 176.870 -0.101 0.000 1.083 89 L CA 1.429 56.294 54.840 0.041 0.000 0.752 89 L CB -0.387 41.767 42.059 0.158 0.000 0.899 89 L HN 0.186 nan 8.230 nan 0.000 0.433 90 S N -0.706 114.997 115.700 0.004 0.000 2.383 90 S HA -0.186 4.286 4.470 0.004 0.000 0.227 90 S C 2.220 176.739 174.600 -0.134 0.000 1.026 90 S CA 0.929 59.049 58.200 -0.134 0.000 0.981 90 S CB -0.142 63.231 63.200 0.288 0.000 0.818 90 S HN 0.276 nan 8.310 nan 0.000 0.472 91 R N 1.007 121.481 120.500 -0.043 0.000 2.070 91 R HA -0.039 4.303 4.340 0.004 0.000 0.233 91 R C 2.185 178.433 176.300 -0.088 0.000 1.137 91 R CA 1.661 57.736 56.100 -0.041 0.000 0.945 91 R CB -0.417 29.877 30.300 -0.011 0.000 0.845 91 R HN 0.435 nan 8.270 nan 0.000 0.430 92 K N -0.621 119.727 120.400 -0.087 0.000 2.057 92 K HA -0.169 4.153 4.320 0.004 0.000 0.207 92 K C 2.034 178.539 176.600 -0.159 0.000 1.049 92 K CA 1.524 57.752 56.287 -0.099 0.000 0.931 92 K CB -0.370 32.092 32.500 -0.063 0.000 0.714 92 K HN 0.104 nan 8.250 nan 0.000 0.440 93 F N 2.616 122.322 119.950 -0.407 0.000 2.102 93 F HA -0.201 4.327 4.527 0.002 0.000 0.298 93 F C 2.167 177.701 175.800 -0.443 0.000 1.105 93 F CA 1.593 59.265 58.000 -0.547 0.000 1.239 93 F CB -0.134 38.197 39.000 -1.115 0.000 0.991 93 F HN -0.001 nan 8.300 nan 0.000 0.474 94 Q N -0.126 119.435 119.800 -0.400 0.000 2.167 94 Q HA -0.101 4.242 4.340 0.004 0.000 0.202 94 Q C 2.391 178.220 176.000 -0.285 0.000 0.970 94 Q CA 1.136 56.729 55.803 -0.351 0.000 0.855 94 Q CB -0.435 28.212 28.738 -0.151 0.000 0.911 94 Q HN 0.530 nan 8.270 nan 0.000 0.438 95 A N 1.029 123.713 122.820 -0.226 0.000 1.969 95 A HA -0.172 4.151 4.320 0.004 0.000 0.218 95 A C 1.987 179.449 177.584 -0.204 0.000 1.169 95 A CA 1.224 53.160 52.037 -0.168 0.000 0.635 95 A CB -0.443 18.484 19.000 -0.121 0.000 0.810 95 A HN 0.422 nan 8.150 nan 0.000 0.445 96 M N -0.552 118.876 119.600 -0.288 0.000 2.160 96 M HA -0.065 4.418 4.480 0.004 0.000 0.264 96 M C 1.710 177.812 176.300 -0.330 0.000 1.073 96 M CA 1.832 56.958 55.300 -0.291 0.000 1.142 96 M CB -0.034 32.368 32.600 -0.329 0.000 1.358 96 M HN 0.164 nan 8.290 nan 0.000 0.422 97 V N -0.233 119.389 119.914 -0.487 0.000 2.649 97 V HA -0.120 4.002 4.120 0.004 0.000 0.248 97 V C 2.124 178.063 176.094 -0.259 0.000 1.054 97 V CA 1.031 63.076 62.300 -0.425 0.000 1.073 97 V CB 0.131 31.572 31.823 -0.637 0.000 0.699 97 V HN 0.401 nan 8.190 nan 0.000 0.463 98 V N -0.357 119.419 119.914 -0.230 0.000 2.672 98 V HA 0.023 4.146 4.120 0.004 0.000 0.242 98 V C 1.924 177.955 176.094 -0.105 0.000 1.059 98 V CA 1.104 63.324 62.300 -0.134 0.000 1.081 98 V CB -0.208 31.557 31.823 -0.096 0.000 0.752 98 V HN 0.541 nan 8.190 nan 0.000 0.472 99 E N 0.155 120.286 120.200 -0.116 0.000 2.481 99 E HA 0.252 4.605 4.350 0.004 0.000 0.198 99 E C 1.673 178.219 176.600 -0.090 0.000 1.027 99 E CA 0.524 56.871 56.400 -0.088 0.000 0.900 99 E CB 0.467 30.120 29.700 -0.079 0.000 0.993 99 E HN 0.570 nan 8.360 nan 0.000 0.482 100 G N 1.910 110.641 108.800 -0.115 0.000 2.200 100 G HA2 -0.401 3.561 3.960 0.004 0.000 0.268 100 G HA3 -0.401 3.561 3.960 0.004 0.000 0.268 100 G C 0.565 175.410 174.900 -0.092 0.000 0.986 100 G CA 0.332 45.369 45.100 -0.105 0.000 0.677 100 G HN 0.505 nan 8.290 nan 0.000 0.532 101 A N 0.265 123.029 122.820 -0.094 0.000 2.492 101 A HA 0.519 4.842 4.320 0.004 0.000 0.236 101 A C -1.280 176.258 177.584 -0.077 0.000 1.078 101 A CA -0.181 51.810 52.037 -0.077 0.000 0.773 101 A CB 0.094 19.048 19.000 -0.075 0.000 1.023 101 A HN 0.220 nan 8.150 nan 0.000 0.504 102 P HA 0.180 nan 4.420 nan 0.000 0.265 102 P C -2.309 174.959 177.300 -0.054 0.000 1.222 102 P CA -0.390 62.681 63.100 -0.048 0.000 0.767 102 P CB 0.113 31.793 31.700 -0.033 0.000 0.801 103 P HA 0.144 nan 4.420 nan 0.000 0.287 103 P C -0.667 176.612 177.300 -0.034 0.000 1.281 103 P CA -0.374 62.688 63.100 -0.063 0.000 0.781 103 P CB 0.803 32.452 31.700 -0.086 0.000 0.903 104 D N 4.471 124.854 120.400 -0.027 0.000 2.360 104 D HA 0.097 4.739 4.640 0.004 0.000 0.242 104 D C -1.456 174.845 176.300 0.001 0.000 1.184 104 D CA -1.781 52.214 54.000 -0.010 0.000 0.930 104 D CB -0.267 40.528 40.800 -0.008 0.000 1.161 104 D HN 0.205 nan 8.370 nan 0.000 0.447 105 P HA -0.139 nan 4.420 nan 0.000 0.230 105 P C 1.059 178.376 177.300 0.029 0.000 1.158 105 P CA 1.060 64.178 63.100 0.029 0.000 0.769 105 P CB -0.263 31.457 31.700 0.034 0.000 0.807 106 T N -3.006 111.560 114.554 0.021 0.000 3.155 106 T HA 0.005 4.357 4.350 0.004 0.000 0.264 106 T C 1.598 176.315 174.700 0.029 0.000 1.160 106 T CA 0.418 62.532 62.100 0.024 0.000 1.075 106 T CB -0.983 67.896 68.868 0.019 0.000 0.921 106 T HN 0.068 nan 8.240 nan 0.000 0.533 107 L N -0.154 121.084 121.223 0.024 0.000 2.477 107 L HA 0.334 4.677 4.340 0.004 0.000 0.220 107 L C 2.231 179.122 176.870 0.035 0.000 1.106 107 L CA 0.272 55.131 54.840 0.032 0.000 0.851 107 L CB -0.848 41.224 42.059 0.021 0.000 0.994 107 L HN 0.611 nan 8.230 nan 0.000 0.462 108 G N 1.063 109.885 108.800 0.038 0.000 2.651 108 G HA2 -0.435 3.528 3.960 0.004 0.000 0.315 108 G HA3 -0.435 3.528 3.960 0.004 0.000 0.315 108 G C 0.552 175.480 174.900 0.046 0.000 1.258 108 G CA 0.663 45.796 45.100 0.056 0.000 1.002 108 G HN 0.288 nan 8.290 nan 0.000 0.551 109 D N 0.664 121.096 120.400 0.054 0.000 2.263 109 D HA -0.011 4.631 4.640 0.004 0.000 0.208 109 D C 2.585 178.847 176.300 -0.064 0.000 0.971 109 D CA 0.968 54.991 54.000 0.038 0.000 0.867 109 D CB -0.207 40.625 40.800 0.053 0.000 0.929 109 D HN 0.391 nan 8.370 nan 0.000 0.492 110 L N 0.183 121.386 121.223 -0.033 0.000 2.265 110 L HA -0.113 4.229 4.340 0.004 0.000 0.215 110 L C 2.236 179.085 176.870 -0.035 0.000 1.117 110 L CA 0.323 55.170 54.840 0.012 0.000 0.782 110 L CB -0.274 41.843 42.059 0.096 0.000 0.914 110 L HN 0.073 nan 8.230 nan 0.000 0.441 111 L N -0.343 120.772 121.223 -0.179 0.000 2.349 111 L HA -0.206 4.137 4.340 0.004 0.000 0.220 111 L C 2.799 179.321 176.870 -0.581 0.000 1.130 111 L CA 0.728 55.368 54.840 -0.334 0.000 0.791 111 L CB -0.743 41.107 42.059 -0.347 0.000 0.918 111 L HN 0.287 nan 8.230 nan 0.000 0.444 112 A N 0.196 122.633 122.820 -0.638 0.000 1.978 112 A HA -0.150 4.172 4.320 0.004 0.000 0.220 112 A C 1.984 179.452 177.584 -0.194 0.000 1.170 112 A CA 1.341 53.081 52.037 -0.495 0.000 0.636 112 A CB -0.487 18.407 19.000 -0.177 0.000 0.810 112 A HN 0.459 nan 8.150 nan 0.000 0.448 113 L N -0.466 120.693 121.223 -0.108 0.000 2.653 113 L HA 0.058 4.400 4.340 0.004 0.000 0.232 113 L C 2.166 178.968 176.870 -0.114 0.000 1.169 113 L CA 0.323 55.140 54.840 -0.039 0.000 0.951 113 L CB -0.198 41.925 42.059 0.107 0.000 1.181 113 L HN 0.599 nan 8.230 nan 0.000 0.460 114 Q N 1.012 120.720 119.800 -0.153 0.000 2.170 114 Q HA -0.166 4.177 4.340 0.004 0.000 0.203 114 Q C 2.047 177.973 176.000 -0.124 0.000 0.976 114 Q CA 1.744 57.451 55.803 -0.161 0.000 0.858 114 Q CB -0.079 28.575 28.738 -0.141 0.000 0.907 114 Q HN 0.523 nan 8.270 nan 0.000 0.433 115 G N -0.159 108.590 108.800 -0.084 0.000 2.559 115 G HA2 -0.127 3.836 3.960 0.004 0.000 0.216 115 G HA3 -0.127 3.836 3.960 0.004 0.000 0.216 115 G C 1.262 176.121 174.900 -0.068 0.000 1.126 115 G CA 0.595 45.659 45.100 -0.060 0.000 0.778 115 G HN 0.287 nan 8.290 nan 0.000 0.543 116 V N 1.096 120.957 119.914 -0.090 0.000 2.759 116 V HA -0.109 4.014 4.120 0.004 0.000 0.256 116 V C 3.137 179.170 176.094 -0.101 0.000 1.080 116 V CA 1.507 63.754 62.300 -0.088 0.000 1.101 116 V CB -0.453 31.310 31.823 -0.100 0.000 0.698 116 V HN 0.457 nan 8.190 nan 0.000 0.477 117 A N -0.149 122.598 122.820 -0.123 0.000 2.019 117 A HA -0.189 4.133 4.320 0.004 0.000 0.219 117 A C 2.131 179.668 177.584 -0.077 0.000 1.164 117 A CA 1.462 53.430 52.037 -0.116 0.000 0.644 117 A CB -0.299 18.626 19.000 -0.126 0.000 0.805 117 A HN 0.550 nan 8.150 nan 0.000 0.449 118 K N -0.774 119.588 120.400 -0.063 0.000 2.417 118 K HA 0.317 4.639 4.320 0.004 0.000 0.196 118 K C -0.655 175.922 176.600 -0.038 0.000 1.023 118 K CA 0.089 56.349 56.287 -0.045 0.000 1.122 118 K CB 0.119 32.597 32.500 -0.037 0.000 0.850 118 K HN 0.368 nan 8.250 nan 0.000 0.521 119 L N 0.927 122.124 121.223 -0.042 0.000 2.457 119 L HA 0.240 4.583 4.340 0.004 0.000 0.252 119 L C -2.193 174.658 176.870 -0.031 0.000 1.132 119 L CA -1.688 53.133 54.840 -0.032 0.000 0.938 119 L CB 1.363 43.404 42.059 -0.031 0.000 1.246 119 L HN -0.193 nan 8.230 nan 0.000 0.476 120 P HA -0.231 nan 4.420 nan 0.000 0.216 120 P C 1.415 178.707 177.300 -0.013 0.000 1.154 120 P CA 1.313 64.400 63.100 -0.022 0.000 0.865 120 P CB 0.377 32.066 31.700 -0.018 0.000 0.789 121 A N -1.339 121.475 122.820 -0.010 0.000 2.235 121 A HA -0.031 4.291 4.320 0.004 0.000 0.208 121 A C 1.651 179.234 177.584 -0.001 0.000 1.172 121 A CA 0.900 52.935 52.037 -0.003 0.000 0.786 121 A CB -0.482 18.516 19.000 -0.003 0.000 0.804 121 A HN 0.009 nan 8.150 nan 0.000 0.479 122 R N -1.753 118.743 120.500 -0.007 0.000 2.521 122 R HA 0.180 4.522 4.340 0.004 0.000 0.289 122 R C 1.456 177.755 176.300 -0.001 0.000 0.936 122 R CA 0.478 56.576 56.100 -0.004 0.000 1.089 122 R CB -0.855 29.437 30.300 -0.013 0.000 1.348 122 R HN 0.312 nan 8.270 nan 0.000 0.536 123 V N 1.800 121.707 119.914 -0.011 0.000 2.324 123 V HA -0.258 3.864 4.120 0.004 0.000 0.250 123 V C 2.075 178.182 176.094 0.021 0.000 1.060 123 V CA 1.870 64.158 62.300 -0.020 0.000 1.042 123 V CB -0.304 31.502 31.823 -0.029 0.000 0.650 123 V HN 0.262 nan 8.190 nan 0.000 0.450 124 K N -1.133 119.295 120.400 0.047 0.000 2.288 124 K HA -0.108 4.214 4.320 0.004 0.000 0.201 124 K C 2.129 178.780 176.600 0.084 0.000 1.048 124 K CA 1.327 57.667 56.287 0.089 0.000 0.956 124 K CB -0.346 32.208 32.500 0.089 0.000 0.746 124 K HN 0.489 nan 8.250 nan 0.000 0.461 125 C N 0.324 119.660 119.300 0.060 0.000 2.457 125 C HA -0.022 4.440 4.460 0.004 0.000 0.278 125 C C 2.808 177.845 174.990 0.080 0.000 1.309 125 C CA 0.875 59.928 59.018 0.058 0.000 1.735 125 C CB -0.611 27.150 27.740 0.034 0.000 1.992 125 C HN 0.524 nan 8.230 nan 0.000 0.493 126 A N 0.914 123.792 122.820 0.097 0.000 1.903 126 A HA -0.097 4.226 4.320 0.004 0.000 0.213 126 A C 2.242 180.014 177.584 0.313 0.000 1.185 126 A CA 2.030 54.184 52.037 0.196 0.000 0.628 126 A CB -1.006 18.097 19.000 0.171 0.000 0.830 126 A HN 0.625 nan 8.150 nan 0.000 0.446 127 T N -2.266 112.390 114.554 0.171 0.000 3.085 127 T HA 0.016 4.368 4.350 0.004 0.000 0.263 127 T C 1.657 176.311 174.700 -0.078 0.000 1.127 127 T CA 0.997 63.127 62.100 0.050 0.000 1.103 127 T CB -0.328 68.431 68.868 -0.182 0.000 0.921 127 T HN 0.120 nan 8.240 nan 0.000 0.510 128 L N 1.992 123.258 121.223 0.072 0.000 2.013 128 L HA 0.075 4.417 4.340 0.004 0.000 0.212 128 L C 2.855 179.767 176.870 0.071 0.000 1.073 128 L CA 2.052 56.962 54.840 0.116 0.000 0.753 128 L CB -1.153 40.972 42.059 0.110 0.000 0.890 128 L HN 0.363 nan 8.230 nan 0.000 0.432 129 A N -1.714 121.104 122.820 -0.003 0.000 1.972 129 A HA -0.216 4.106 4.320 0.004 0.000 0.219 129 A C 1.957 179.419 177.584 -0.203 0.000 1.169 129 A CA 1.666 53.608 52.037 -0.158 0.000 0.635 129 A CB -1.155 17.622 19.000 -0.372 0.000 0.810 129 A HN 0.673 nan 8.150 nan 0.000 0.446 130 W N -0.863 120.342 121.300 -0.158 0.000 2.453 130 W HA 0.019 4.680 4.660 0.002 0.000 0.289 130 W C 2.263 178.754 176.519 -0.047 0.000 1.215 130 W CA 1.309 58.569 57.345 -0.141 0.000 1.297 130 W CB -0.591 28.772 29.460 -0.161 0.000 1.113 130 W HN 0.536 nan 8.180 nan 0.000 0.551 131 H N -0.587 118.622 119.070 0.232 0.000 2.353 131 H HA -0.085 4.473 4.556 0.005 0.000 0.300 131 H C 2.306 177.687 175.328 0.087 0.000 1.090 131 H CA 1.303 57.436 56.048 0.142 0.000 1.327 131 H CB -0.319 29.509 29.762 0.111 0.000 1.383 131 H HN 0.125 nan 8.280 nan 0.000 0.508 132 A N 1.049 123.974 122.820 0.176 0.000 1.902 132 A HA -0.166 4.156 4.320 0.004 0.000 0.217 132 A C 2.273 179.886 177.584 0.048 0.000 1.181 132 A CA 1.478 53.569 52.037 0.090 0.000 0.623 132 A CB -0.700 18.332 19.000 0.053 0.000 0.818 132 A HN 0.348 nan 8.150 nan 0.000 0.443 133 L N 0.197 121.423 121.223 0.006 0.000 1.989 133 L HA -0.189 4.154 4.340 0.004 0.000 0.211 133 L C 2.189 179.081 176.870 0.037 0.000 1.071 133 L CA 2.621 57.445 54.840 -0.027 0.000 0.749 133 L CB -0.813 41.172 42.059 -0.123 0.000 0.890 133 L HN 0.533 nan 8.230 nan 0.000 0.431 134 E N -0.595 119.663 120.200 0.096 0.000 2.085 134 E HA -0.310 4.042 4.350 0.004 0.000 0.194 134 E C 2.097 178.744 176.600 0.078 0.000 0.994 134 E CA 1.589 58.053 56.400 0.108 0.000 0.801 134 E CB -0.176 29.619 29.700 0.159 0.000 0.743 134 E HN 0.678 nan 8.360 nan 0.000 0.453 135 E N 0.252 120.499 120.200 0.079 0.000 2.152 135 E HA -0.124 4.229 4.350 0.004 0.000 0.192 135 E C 1.887 178.510 176.600 0.039 0.000 0.983 135 E CA 0.733 57.167 56.400 0.056 0.000 0.818 135 E CB 0.032 29.767 29.700 0.058 0.000 0.758 135 E HN 0.205 nan 8.360 nan 0.000 0.467 136 A N 0.483 123.324 122.820 0.034 0.000 2.067 136 A HA -0.009 4.313 4.320 0.004 0.000 0.217 136 A C 1.965 179.559 177.584 0.017 0.000 1.156 136 A CA 0.551 52.600 52.037 0.020 0.000 0.683 136 A CB -0.144 18.862 19.000 0.011 0.000 0.808 136 A HN 0.273 nan 8.150 nan 0.000 0.455 137 L N -1.215 120.022 121.223 0.024 0.000 2.416 137 L HA 0.116 4.458 4.340 0.004 0.000 0.216 137 L C 1.402 178.288 176.870 0.025 0.000 1.098 137 L CA -0.130 54.724 54.840 0.023 0.000 0.840 137 L CB -0.204 41.872 42.059 0.028 0.000 0.981 137 L HN 0.256 nan 8.230 nan 0.000 0.462 138 R N 0.000 120.518 120.500 0.030 0.000 2.786 138 R HA 0.000 4.342 4.340 0.004 0.000 0.208 138 R CA 0.000 56.117 56.100 0.028 0.000 0.921 138 R CB 0.000 30.319 30.300 0.031 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535