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 2gx5_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMALLQKTRI INSMLQAAAG KPVNFKEMAE TLRDVIDSNI FVVSRRGKLL DATA SEQUENCE GYSINQQIEN DRMKKMLEDR QFPEEYTKNL FNVPETSSNL DINSXXXAFP DATA SEQUENCE VENRDLFQAG LTTIVPIIGG GERLGTLILS RLQDQFNDDD LILAEYGATV DATA SEQUENCE VGMEILREKA E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.336 175.328 0.014 0.000 0.993 0 H CA 0.000 56.055 56.048 0.012 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 3.302 123.038 119.600 0.227 0.000 2.156 1 M HA 0.284 4.760 4.480 -0.006 0.000 0.264 1 M C 2.477 178.821 176.300 0.073 0.000 1.067 1 M CA 2.239 57.630 55.300 0.152 0.000 1.131 1 M CB -0.546 32.136 32.600 0.137 0.000 1.368 1 M HN 0.344 nan 8.290 nan 0.000 0.416 2 A N 0.019 122.861 122.820 0.037 0.000 1.908 2 A HA -0.156 4.161 4.320 -0.006 0.000 0.218 2 A C 2.146 179.754 177.584 0.039 0.000 1.181 2 A CA 1.919 53.971 52.037 0.025 0.000 0.627 2 A CB -1.254 17.747 19.000 0.003 0.000 0.818 2 A HN 0.567 nan 8.150 nan 0.000 0.445 3 L N -0.822 120.431 121.223 0.049 0.000 2.046 3 L HA -0.103 4.233 4.340 -0.006 0.000 0.208 3 L C 2.239 179.152 176.870 0.071 0.000 1.077 3 L CA 1.999 56.876 54.840 0.061 0.000 0.747 3 L CB -0.660 41.439 42.059 0.067 0.000 0.896 3 L HN 0.363 nan 8.230 nan 0.000 0.432 4 L N -0.560 120.708 121.223 0.074 0.000 2.012 4 L HA -0.223 4.113 4.340 -0.006 0.000 0.210 4 L C 2.445 179.352 176.870 0.061 0.000 1.073 4 L CA 1.782 56.663 54.840 0.069 0.000 0.748 4 L CB -0.930 41.167 42.059 0.064 0.000 0.891 4 L HN 0.356 nan 8.230 nan 0.000 0.431 5 Q N 0.052 119.883 119.800 0.051 0.000 2.124 5 Q HA -0.198 4.138 4.340 -0.006 0.000 0.202 5 Q C 2.261 178.282 176.000 0.036 0.000 0.977 5 Q CA 1.657 57.483 55.803 0.038 0.000 0.850 5 Q CB -0.369 28.387 28.738 0.029 0.000 0.901 5 Q HN 0.577 nan 8.270 nan 0.000 0.429 6 K N 0.180 120.605 120.400 0.042 0.000 2.057 6 K HA -0.099 4.217 4.320 -0.006 0.000 0.206 6 K C 2.236 178.867 176.600 0.052 0.000 1.050 6 K CA 1.715 58.026 56.287 0.039 0.000 0.935 6 K CB -0.299 32.227 32.500 0.044 0.000 0.715 6 K HN 0.417 nan 8.250 nan 0.000 0.439 7 T N -0.562 114.049 114.554 0.095 0.000 2.759 7 T HA -0.154 4.193 4.350 -0.006 0.000 0.269 7 T C 1.921 176.695 174.700 0.123 0.000 1.042 7 T CA 0.978 63.179 62.100 0.168 0.000 1.140 7 T CB -0.198 68.797 68.868 0.211 0.000 0.864 7 T HN 0.165 nan 8.240 nan 0.000 0.455 8 R N 0.507 121.053 120.500 0.077 0.000 2.096 8 R HA 0.162 4.499 4.340 -0.006 0.000 0.235 8 R C 2.537 178.839 176.300 0.003 0.000 1.127 8 R CA 1.490 57.619 56.100 0.048 0.000 0.968 8 R CB -0.536 29.787 30.300 0.039 0.000 0.861 8 R HN 0.458 nan 8.270 nan 0.000 0.440 9 I N 0.480 121.043 120.570 -0.012 0.000 2.252 9 I HA -0.266 3.900 4.170 -0.006 0.000 0.245 9 I C 2.157 178.217 176.117 -0.095 0.000 1.102 9 I CA 1.325 62.602 61.300 -0.039 0.000 1.385 9 I CB -0.212 37.771 38.000 -0.028 0.000 1.064 9 I HN 0.128 nan 8.210 nan 0.000 0.414 10 I N 0.594 121.074 120.570 -0.149 0.000 2.315 10 I HA -0.281 3.885 4.170 -0.006 0.000 0.248 10 I C 2.373 178.218 176.117 -0.453 0.000 1.117 10 I CA 1.013 62.113 61.300 -0.334 0.000 1.404 10 I CB -0.626 37.091 38.000 -0.471 0.000 1.071 10 I HN 0.340 nan 8.210 nan 0.000 0.419 11 N N 1.184 119.700 118.700 -0.307 0.000 2.094 11 N HA -0.206 4.531 4.740 -0.006 0.000 0.191 11 N C 2.074 177.535 175.510 -0.081 0.000 1.023 11 N CA 2.151 55.130 53.050 -0.117 0.000 0.857 11 N CB -0.139 38.388 38.487 0.067 0.000 1.013 11 N HN 0.434 nan 8.380 nan 0.000 0.426 12 S N -0.019 115.640 115.700 -0.069 0.000 2.399 12 S HA -0.142 4.325 4.470 -0.006 0.000 0.231 12 S C 2.172 176.735 174.600 -0.062 0.000 1.022 12 S CA 1.011 59.182 58.200 -0.048 0.000 0.983 12 S CB -0.381 62.797 63.200 -0.036 0.000 0.803 12 S HN 0.404 nan 8.310 nan 0.000 0.480 13 M N 0.491 120.035 119.600 -0.092 0.000 2.117 13 M HA -0.014 4.462 4.480 -0.006 0.000 0.262 13 M C 2.111 178.365 176.300 -0.077 0.000 1.065 13 M CA 1.498 56.746 55.300 -0.087 0.000 1.114 13 M CB -0.289 32.247 32.600 -0.107 0.000 1.361 13 M HN 0.453 nan 8.290 nan 0.000 0.408 14 L N 0.678 121.847 121.223 -0.090 0.000 2.083 14 L HA -0.210 4.126 4.340 -0.006 0.000 0.209 14 L C 2.266 179.120 176.870 -0.026 0.000 1.083 14 L CA 1.859 56.670 54.840 -0.049 0.000 0.752 14 L CB -0.798 41.242 42.059 -0.032 0.000 0.899 14 L HN 0.361 nan 8.230 nan 0.000 0.433 15 Q N -0.344 119.441 119.800 -0.025 0.000 2.230 15 Q HA 0.053 4.390 4.340 -0.006 0.000 0.202 15 Q C 2.261 178.248 176.000 -0.021 0.000 0.963 15 Q CA 1.266 57.060 55.803 -0.014 0.000 0.866 15 Q CB -0.541 28.192 28.738 -0.008 0.000 0.931 15 Q HN 0.650 nan 8.270 nan 0.000 0.452 16 A N 1.242 124.043 122.820 -0.032 0.000 2.125 16 A HA -0.023 4.293 4.320 -0.006 0.000 0.219 16 A C 2.238 179.799 177.584 -0.039 0.000 1.156 16 A CA 1.287 53.303 52.037 -0.035 0.000 0.671 16 A CB -0.477 18.498 19.000 -0.043 0.000 0.794 16 A HN 0.331 nan 8.150 nan 0.000 0.459 17 A N 0.398 123.195 122.820 -0.038 0.000 1.859 17 A HA -0.016 4.301 4.320 -0.006 0.000 0.218 17 A C 2.544 180.107 177.584 -0.036 0.000 1.242 17 A CA 3.118 55.131 52.037 -0.041 0.000 0.661 17 A CB -1.591 17.392 19.000 -0.028 0.000 0.842 17 A HN 1.588 nan 8.150 nan 0.000 0.455 18 A N -1.561 121.245 122.820 -0.023 0.000 2.250 18 A HA -0.251 4.066 4.320 -0.006 0.000 0.259 18 A C 2.567 180.137 177.584 -0.023 0.000 2.387 18 A CA 3.550 55.576 52.037 -0.019 0.000 0.996 18 A CB -1.750 17.242 19.000 -0.013 0.000 0.701 18 A HN 1.494 nan 8.150 nan 0.000 0.499 19 G N -1.365 107.421 108.800 -0.024 0.000 2.464 19 G HA2 0.100 4.057 3.960 -0.006 0.000 0.217 19 G HA3 0.100 4.057 3.960 -0.006 0.000 0.217 19 G C 0.896 175.779 174.900 -0.029 0.000 1.138 19 G CA 0.882 45.968 45.100 -0.023 0.000 0.793 19 G HN 0.603 nan 8.290 nan 0.000 0.539 20 K N 0.927 121.305 120.400 -0.037 0.000 2.118 20 K HA 0.353 4.669 4.320 -0.006 0.000 0.267 20 K C -2.465 174.101 176.600 -0.056 0.000 0.991 20 K CA -1.976 54.284 56.287 -0.045 0.000 0.916 20 K CB 1.333 33.802 32.500 -0.052 0.000 1.041 20 K HN -0.095 nan 8.250 nan 0.000 0.455 21 P HA -0.035 nan 4.420 nan 0.000 0.269 21 P C -0.746 176.484 177.300 -0.117 0.000 1.215 21 P CA -0.389 62.668 63.100 -0.071 0.000 0.780 21 P CB 0.434 32.100 31.700 -0.056 0.000 0.898 22 V N 3.099 122.916 119.914 -0.162 0.000 2.673 22 V HA 0.015 4.131 4.120 -0.006 0.000 0.303 22 V C 0.815 176.702 176.094 -0.345 0.000 1.046 22 V CA 0.746 62.867 62.300 -0.298 0.000 1.126 22 V CB -0.301 31.271 31.823 -0.417 0.000 0.934 22 V HN 0.604 nan 8.190 nan 0.000 0.487 23 N N 3.508 121.984 118.700 -0.372 0.000 2.609 23 N HA 0.299 5.035 4.740 -0.006 0.000 0.268 23 N C 0.190 175.562 175.510 -0.231 0.000 1.106 23 N CA -0.435 52.464 53.050 -0.252 0.000 0.823 23 N CB 0.921 39.330 38.487 -0.130 0.000 1.263 23 N HN 0.397 nan 8.380 nan 0.000 0.533 24 F N 1.796 121.744 119.950 -0.002 0.000 2.186 24 F HA 0.019 4.545 4.527 -0.002 0.000 0.299 24 F C 2.365 178.154 175.800 -0.018 0.000 1.090 24 F CA 0.919 58.921 58.000 0.003 0.000 1.307 24 F CB 0.058 39.074 39.000 0.026 0.000 1.019 24 F HN 0.424 nan 8.300 nan 0.000 0.489 25 K N 0.678 121.153 120.400 0.125 0.000 2.026 25 K HA -0.245 4.071 4.320 -0.006 0.000 0.208 25 K C 2.183 178.769 176.600 -0.024 0.000 1.048 25 K CA 1.747 58.041 56.287 0.012 0.000 0.929 25 K CB -0.257 32.223 32.500 -0.033 0.000 0.713 25 K HN 0.313 nan 8.250 nan 0.000 0.439 26 E N 0.276 120.460 120.200 -0.027 0.000 2.085 26 E HA -0.217 4.129 4.350 -0.006 0.000 0.194 26 E C 2.041 178.623 176.600 -0.030 0.000 0.994 26 E CA 1.374 57.749 56.400 -0.041 0.000 0.801 26 E CB -0.014 29.655 29.700 -0.052 0.000 0.743 26 E HN 0.354 nan 8.360 nan 0.000 0.453 27 M N 0.073 119.668 119.600 -0.008 0.000 2.117 27 M HA -0.137 4.340 4.480 -0.006 0.000 0.262 27 M C 2.458 178.767 176.300 0.016 0.000 1.065 27 M CA 1.372 56.677 55.300 0.009 0.000 1.114 27 M CB -0.180 32.449 32.600 0.050 0.000 1.361 27 M HN 0.220 nan 8.290 nan 0.000 0.408 28 A N 0.340 123.177 122.820 0.028 0.000 1.902 28 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 28 A C 1.870 179.427 177.584 -0.045 0.000 1.181 28 A CA 1.829 53.863 52.037 -0.006 0.000 0.623 28 A CB -0.690 18.299 19.000 -0.018 0.000 0.818 28 A HN 0.532 nan 8.150 nan 0.000 0.443 29 E N -0.951 119.215 120.200 -0.057 0.000 2.077 29 E HA -0.125 4.221 4.350 -0.006 0.000 0.193 29 E C 2.102 178.676 176.600 -0.043 0.000 0.989 29 E CA 1.600 57.962 56.400 -0.062 0.000 0.800 29 E CB -0.285 29.375 29.700 -0.067 0.000 0.746 29 E HN 0.598 nan 8.360 nan 0.000 0.452 30 T N 1.452 115.984 114.554 -0.036 0.000 2.708 30 T HA -0.123 4.223 4.350 -0.006 0.000 0.266 30 T C 1.927 176.612 174.700 -0.025 0.000 1.037 30 T CA 0.878 62.958 62.100 -0.032 0.000 1.146 30 T CB -0.202 68.643 68.868 -0.038 0.000 0.865 30 T HN 0.087 nan 8.240 nan 0.000 0.435 31 L N 0.616 121.829 121.223 -0.018 0.000 2.083 31 L HA -0.063 4.273 4.340 -0.006 0.000 0.209 31 L C 2.881 179.754 176.870 0.004 0.000 1.083 31 L CA 1.182 56.021 54.840 -0.002 0.000 0.752 31 L CB -0.571 41.494 42.059 0.011 0.000 0.899 31 L HN 0.194 nan 8.230 nan 0.000 0.433 32 R N 0.469 120.960 120.500 -0.015 0.000 2.083 32 R HA -0.210 4.127 4.340 -0.006 0.000 0.237 32 R C 1.728 178.024 176.300 -0.007 0.000 1.137 32 R CA 2.222 58.312 56.100 -0.018 0.000 0.951 32 R CB -0.176 30.096 30.300 -0.047 0.000 0.851 32 R HN 0.321 nan 8.270 nan 0.000 0.434 33 D N -0.360 120.031 120.400 -0.014 0.000 2.149 33 D HA -0.072 4.564 4.640 -0.006 0.000 0.201 33 D C 1.956 178.254 176.300 -0.003 0.000 0.972 33 D CA 0.875 54.868 54.000 -0.012 0.000 0.835 33 D CB 0.043 40.833 40.800 -0.018 0.000 0.966 33 D HN 0.100 nan 8.370 nan 0.000 0.476 34 V N 0.964 120.878 119.914 0.000 0.000 2.323 34 V HA -0.126 3.991 4.120 -0.006 0.000 0.244 34 V C 2.383 178.492 176.094 0.025 0.000 1.041 34 V CA 1.045 63.349 62.300 0.008 0.000 1.025 34 V CB -0.176 31.648 31.823 0.002 0.000 0.656 34 V HN 0.159 nan 8.190 nan 0.000 0.451 35 I N -0.700 119.893 120.570 0.039 0.000 2.716 35 I HA 0.009 4.176 4.170 -0.006 0.000 0.259 35 I C 0.654 176.801 176.117 0.051 0.000 1.172 35 I CA 0.634 61.976 61.300 0.070 0.000 1.478 35 I CB 0.010 38.080 38.000 0.115 0.000 1.104 35 I HN 0.319 nan 8.210 nan 0.000 0.439 36 D N 1.746 122.164 120.400 0.029 0.000 3.026 36 D HA -0.167 4.469 4.640 -0.006 0.000 0.248 36 D C -0.398 175.908 176.300 0.010 0.000 1.100 36 D CA 0.677 54.680 54.000 0.005 0.000 0.855 36 D CB -0.649 40.140 40.800 -0.018 0.000 1.011 36 D HN 0.310 nan 8.370 nan 0.000 0.423 37 S N 0.860 116.586 115.700 0.043 0.000 2.552 37 S HA 0.449 4.916 4.470 -0.006 0.000 0.272 37 S C -0.791 173.844 174.600 0.058 0.000 1.150 37 S CA -0.838 57.421 58.200 0.098 0.000 0.849 37 S CB 0.883 64.234 63.200 0.251 0.000 1.113 37 S HN 0.225 nan 8.310 nan 0.000 0.458 38 N N 2.193 120.936 118.700 0.072 0.000 2.479 38 N HA 0.343 5.079 4.740 -0.006 0.000 0.257 38 N C -0.699 174.726 175.510 -0.141 0.000 1.232 38 N CA 0.186 53.199 53.050 -0.061 0.000 0.920 38 N CB 0.186 38.692 38.487 0.031 0.000 1.105 38 N HN 0.530 nan 8.380 nan 0.000 0.444 39 I N 2.334 122.656 120.570 -0.412 0.000 2.499 39 I HA 0.384 4.550 4.170 -0.006 0.000 0.288 39 I C -0.947 174.845 176.117 -0.541 0.000 1.048 39 I CA -0.439 60.692 61.300 -0.281 0.000 1.062 39 I CB 0.822 38.757 38.000 -0.107 0.000 1.238 39 I HN 0.282 nan 8.210 nan 0.000 0.426 40 F N 5.075 125.104 119.950 0.131 0.000 2.539 40 F HA 0.541 5.065 4.527 -0.005 0.000 0.318 40 F C 0.016 175.874 175.800 0.097 0.000 1.135 40 F CA -1.042 57.037 58.000 0.132 0.000 0.915 40 F CB 1.982 41.035 39.000 0.088 0.000 1.176 40 F HN -0.037 nan 8.300 nan 0.000 0.440 41 V N 4.364 124.411 119.914 0.221 0.000 2.357 41 V HA 0.624 4.740 4.120 -0.006 0.000 0.284 41 V C -0.414 175.715 176.094 0.059 0.000 1.018 41 V CA -0.790 61.570 62.300 0.100 0.000 0.841 41 V CB 1.480 33.310 31.823 0.011 0.000 0.991 41 V HN 0.630 nan 8.190 nan 0.000 0.437 42 V N 2.501 122.466 119.914 0.084 0.000 2.769 42 V HA 0.867 4.983 4.120 -0.006 0.000 0.312 42 V C 0.277 176.391 176.094 0.033 0.000 1.061 42 V CA -0.480 61.867 62.300 0.079 0.000 0.931 42 V CB 1.907 33.868 31.823 0.229 0.000 1.010 42 V HN 0.864 nan 8.190 nan 0.000 0.433 43 S N 3.716 119.420 115.700 0.007 0.000 2.617 43 S HA 0.300 4.766 4.470 -0.006 0.000 0.259 43 S C 1.125 175.766 174.600 0.069 0.000 1.301 43 S CA 0.003 58.207 58.200 0.007 0.000 0.984 43 S CB 0.840 64.034 63.200 -0.010 0.000 0.954 43 S HN 1.064 nan 8.310 nan 0.000 0.572 44 R N 0.788 121.334 120.500 0.077 0.000 2.120 44 R HA -0.011 4.325 4.340 -0.006 0.000 0.234 44 R C 1.535 177.882 176.300 0.078 0.000 1.123 44 R CA 1.256 57.428 56.100 0.120 0.000 0.975 44 R CB -0.429 29.952 30.300 0.136 0.000 0.866 44 R HN 0.749 nan 8.270 nan 0.000 0.446 45 R N -0.703 119.824 120.500 0.045 0.000 2.335 45 R HA 0.069 4.405 4.340 -0.006 0.000 0.223 45 R C 0.793 177.133 176.300 0.066 0.000 0.940 45 R CA 0.557 56.674 56.100 0.028 0.000 1.086 45 R CB 0.244 30.550 30.300 0.011 0.000 1.073 45 R HN 0.508 nan 8.270 nan 0.000 0.504 46 G N 1.729 110.595 108.800 0.111 0.000 2.157 46 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.248 46 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.248 46 G C 0.044 175.035 174.900 0.152 0.000 0.979 46 G CA 0.035 45.255 45.100 0.199 0.000 0.650 46 G HN 0.335 nan 8.290 nan 0.000 0.529 47 K N 0.282 120.724 120.400 0.070 0.000 2.249 47 K HA 0.534 4.851 4.320 -0.006 0.000 0.280 47 K C 0.439 177.037 176.600 -0.005 0.000 1.033 47 K CA -0.928 55.370 56.287 0.017 0.000 0.946 47 K CB 0.444 32.947 32.500 0.005 0.000 1.005 47 K HN 0.157 nan 8.250 nan 0.000 0.469 48 L N 6.330 127.531 121.223 -0.035 0.000 2.433 48 L HA 0.062 4.398 4.340 -0.006 0.000 0.275 48 L C 0.348 177.211 176.870 -0.012 0.000 1.128 48 L CA 0.625 55.451 54.840 -0.024 0.000 0.875 48 L CB 0.333 42.364 42.059 -0.046 0.000 1.171 48 L HN 0.821 nan 8.230 nan 0.000 0.463 49 L N 4.539 125.723 121.223 -0.066 0.000 2.253 49 L HA 0.439 4.776 4.340 -0.006 0.000 0.205 49 L C 1.023 177.906 176.870 0.020 0.000 1.078 49 L CA 0.481 55.215 54.840 -0.178 0.000 0.805 49 L CB -0.244 41.393 42.059 -0.703 0.000 0.963 49 L HN 0.806 nan 8.230 nan 0.000 0.459 50 G N -1.213 107.643 108.800 0.093 0.000 2.489 50 G HA2 0.452 4.409 3.960 -0.006 0.000 0.291 50 G HA3 0.452 4.409 3.960 -0.006 0.000 0.291 50 G C -2.181 172.870 174.900 0.251 0.000 1.487 50 G CA -0.341 44.871 45.100 0.186 0.000 0.795 50 G HN 0.016 nan 8.290 nan 0.000 0.513 51 Y N -1.801 118.510 120.300 0.019 0.000 2.656 51 Y HA 0.864 5.412 4.550 -0.004 0.000 0.334 51 Y C -0.788 175.040 175.900 -0.120 0.000 1.179 51 Y CA -1.106 56.947 58.100 -0.079 0.000 1.050 51 Y CB 1.659 40.113 38.460 -0.010 0.000 1.308 51 Y HN 1.026 nan 8.280 nan 0.000 0.456 52 S N 1.649 117.204 115.700 -0.242 0.000 2.566 52 S HA 0.708 5.174 4.470 -0.006 0.000 0.273 52 S C -1.833 172.668 174.600 -0.166 0.000 1.157 52 S CA -0.555 57.493 58.200 -0.253 0.000 0.938 52 S CB 0.857 63.943 63.200 -0.191 0.000 1.087 52 S HN 0.678 nan 8.310 nan 0.000 0.474 53 I N 4.601 125.132 120.570 -0.065 0.000 2.433 53 I HA 0.417 4.584 4.170 -0.006 0.000 0.292 53 I C 0.464 176.577 176.117 -0.006 0.000 1.001 53 I CA -0.584 60.711 61.300 -0.008 0.000 1.119 53 I CB 1.849 39.916 38.000 0.111 0.000 1.289 53 I HN 0.762 nan 8.210 nan 0.000 0.438 54 N N 5.324 124.024 118.700 -0.001 0.000 2.171 54 N HA 0.033 4.769 4.740 -0.006 0.000 0.212 54 N C -0.544 174.977 175.510 0.018 0.000 1.184 54 N CA -0.235 52.817 53.050 0.004 0.000 0.888 54 N CB 0.664 39.147 38.487 -0.008 0.000 1.038 54 N HN 0.703 nan 8.380 nan 0.000 0.517 55 Q N 0.015 119.838 119.800 0.038 0.000 2.296 55 Q HA 0.285 4.622 4.340 -0.006 0.000 0.254 55 Q C -1.398 174.643 176.000 0.068 0.000 0.936 55 Q CA -0.772 55.057 55.803 0.044 0.000 0.834 55 Q CB 1.186 29.944 28.738 0.034 0.000 1.340 55 Q HN -0.116 nan 8.270 nan 0.000 0.428 56 Q N 3.004 122.840 119.800 0.060 0.000 2.311 56 Q HA 0.338 4.675 4.340 -0.006 0.000 0.272 56 Q C -0.430 175.611 176.000 0.068 0.000 1.012 56 Q CA 0.638 56.483 55.803 0.069 0.000 0.891 56 Q CB 0.777 29.546 28.738 0.052 0.000 1.201 56 Q HN 0.625 nan 8.270 nan 0.000 0.391 57 I N 1.694 122.314 120.570 0.083 0.000 2.466 57 I HA 0.133 4.299 4.170 -0.006 0.000 0.289 57 I C 0.051 176.201 176.117 0.055 0.000 1.026 57 I CA -0.979 60.366 61.300 0.075 0.000 1.078 57 I CB 2.026 40.088 38.000 0.103 0.000 1.249 57 I HN 0.407 nan 8.210 nan 0.000 0.429 58 E N 6.271 126.495 120.200 0.040 0.000 2.159 58 E HA 0.103 4.449 4.350 -0.006 0.000 0.272 58 E C -0.765 175.846 176.600 0.018 0.000 1.138 58 E CA 0.383 56.798 56.400 0.024 0.000 0.915 58 E CB 0.254 29.967 29.700 0.021 0.000 1.028 58 E HN 0.480 nan 8.360 nan 0.000 0.423 59 N N 4.754 123.453 118.700 -0.002 0.000 2.664 59 N HA 0.077 4.813 4.740 -0.006 0.000 0.268 59 N C -0.728 174.748 175.510 -0.058 0.000 1.222 59 N CA -0.329 52.707 53.050 -0.024 0.000 0.805 59 N CB 0.968 39.439 38.487 -0.027 0.000 1.399 59 N HN 0.347 nan 8.380 nan 0.000 0.547 60 D N 1.375 121.744 120.400 -0.052 0.000 2.178 60 D HA -0.141 4.495 4.640 -0.006 0.000 0.201 60 D C 1.665 177.898 176.300 -0.111 0.000 0.980 60 D CA 0.855 54.814 54.000 -0.068 0.000 0.842 60 D CB 0.505 41.277 40.800 -0.046 0.000 0.948 60 D HN 0.468 nan 8.370 nan 0.000 0.472 61 R N 0.660 121.086 120.500 -0.124 0.000 2.073 61 R HA -0.056 4.280 4.340 -0.006 0.000 0.234 61 R C 2.051 178.210 176.300 -0.234 0.000 1.134 61 R CA 1.162 57.149 56.100 -0.188 0.000 0.952 61 R CB -0.470 29.720 30.300 -0.183 0.000 0.850 61 R HN 0.043 nan 8.270 nan 0.000 0.433 62 M N 0.459 119.923 119.600 -0.228 0.000 2.200 62 M HA -0.054 4.423 4.480 -0.006 0.000 0.265 62 M C 2.114 178.217 176.300 -0.329 0.000 1.066 62 M CA 1.543 56.636 55.300 -0.345 0.000 1.127 62 M CB -0.841 31.529 32.600 -0.384 0.000 1.379 62 M HN 0.192 nan 8.290 nan 0.000 0.420 63 K N 0.806 121.079 120.400 -0.212 0.000 2.032 63 K HA -0.233 4.084 4.320 -0.006 0.000 0.209 63 K C 2.133 178.617 176.600 -0.193 0.000 1.048 63 K CA 1.785 57.971 56.287 -0.169 0.000 0.927 63 K CB -0.064 32.375 32.500 -0.102 0.000 0.712 63 K HN 0.193 nan 8.250 nan 0.000 0.441 64 K N 0.302 120.584 120.400 -0.197 0.000 2.057 64 K HA -0.148 4.168 4.320 -0.006 0.000 0.206 64 K C 2.269 178.713 176.600 -0.260 0.000 1.050 64 K CA 1.342 57.514 56.287 -0.191 0.000 0.935 64 K CB -0.120 32.279 32.500 -0.169 0.000 0.715 64 K HN 0.154 nan 8.250 nan 0.000 0.439 65 M N 1.307 120.675 119.600 -0.386 0.000 2.108 65 M HA -0.180 4.296 4.480 -0.006 0.000 0.261 65 M C 1.800 177.835 176.300 -0.441 0.000 1.066 65 M CA 1.602 56.566 55.300 -0.561 0.000 1.107 65 M CB -0.443 31.524 32.600 -1.055 0.000 1.356 65 M HN 0.278 nan 8.290 nan 0.000 0.406 66 L N -0.198 120.785 121.223 -0.400 0.000 2.046 66 L HA -0.218 4.119 4.340 -0.006 0.000 0.208 66 L C 2.265 179.009 176.870 -0.209 0.000 1.077 66 L CA 1.393 56.022 54.840 -0.351 0.000 0.747 66 L CB -0.693 41.123 42.059 -0.405 0.000 0.896 66 L HN 0.350 nan 8.230 nan 0.000 0.432 67 E N -0.000 120.096 120.200 -0.172 0.000 2.110 67 E HA -0.208 4.139 4.350 -0.006 0.000 0.193 67 E C 1.423 177.965 176.600 -0.097 0.000 0.988 67 E CA 1.266 57.602 56.400 -0.107 0.000 0.804 67 E CB 0.003 29.647 29.700 -0.093 0.000 0.745 67 E HN 0.459 nan 8.360 nan 0.000 0.458 68 D N -0.360 119.962 120.400 -0.130 0.000 2.348 68 D HA -0.005 4.632 4.640 -0.006 0.000 0.211 68 D C 0.165 176.404 176.300 -0.102 0.000 0.998 68 D CA 0.196 54.132 54.000 -0.107 0.000 0.873 68 D CB 0.315 41.043 40.800 -0.120 0.000 0.925 68 D HN -0.055 nan 8.370 nan 0.000 0.524 69 R N -0.055 120.367 120.500 -0.130 0.000 3.641 69 R HA -0.218 4.119 4.340 -0.006 0.000 0.286 69 R C -0.119 176.108 176.300 -0.122 0.000 1.153 69 R CA 0.536 56.572 56.100 -0.108 0.000 0.775 69 R CB -2.880 27.397 30.300 -0.039 0.000 1.215 69 R HN 0.412 nan 8.270 nan 0.000 0.474 70 Q N -1.182 118.505 119.800 -0.190 0.000 2.503 70 Q HA 0.507 4.844 4.340 -0.006 0.000 0.268 70 Q C -1.517 174.364 176.000 -0.197 0.000 0.982 70 Q CA -0.544 55.179 55.803 -0.133 0.000 0.907 70 Q CB 0.928 29.635 28.738 -0.051 0.000 1.467 70 Q HN -0.007 nan 8.270 nan 0.000 0.394 71 F N 3.458 123.376 119.950 -0.053 0.000 2.382 71 F HA 0.556 5.079 4.527 -0.006 0.000 0.331 71 F C -1.610 174.181 175.800 -0.015 0.000 1.121 71 F CA -1.711 56.252 58.000 -0.062 0.000 1.183 71 F CB 0.680 39.682 39.000 0.004 0.000 1.207 71 F HN 0.464 nan 8.300 nan 0.000 0.555 72 P HA -0.022 nan 4.420 nan 0.000 0.270 72 P C 0.774 178.205 177.300 0.219 0.000 1.223 72 P CA -0.054 63.161 63.100 0.193 0.000 0.785 72 P CB 0.578 32.409 31.700 0.218 0.000 0.923 73 E N 1.922 122.197 120.200 0.125 0.000 2.108 73 E HA -0.306 4.041 4.350 -0.006 0.000 0.203 73 E C 1.552 178.184 176.600 0.052 0.000 1.022 73 E CA 1.971 58.414 56.400 0.071 0.000 0.823 73 E CB -0.139 29.579 29.700 0.031 0.000 0.744 73 E HN 0.592 nan 8.360 nan 0.000 0.456 74 E N -1.184 119.048 120.200 0.054 0.000 2.077 74 E HA -0.199 4.148 4.350 -0.006 0.000 0.193 74 E C 2.075 178.574 176.600 -0.168 0.000 0.989 74 E CA 1.101 57.456 56.400 -0.074 0.000 0.800 74 E CB -0.180 29.445 29.700 -0.126 0.000 0.746 74 E HN 0.327 nan 8.360 nan 0.000 0.452 75 Y N 0.591 120.849 120.300 -0.069 0.000 2.200 75 Y HA -0.157 4.390 4.550 -0.006 0.000 0.290 75 Y C 2.700 178.494 175.900 -0.178 0.000 1.137 75 Y CA 1.682 59.691 58.100 -0.152 0.000 1.163 75 Y CB -0.649 37.696 38.460 -0.191 0.000 0.988 75 Y HN 0.063 nan 8.280 nan 0.000 0.518 76 T N 0.214 114.808 114.554 0.066 0.000 2.684 76 T HA -0.264 4.082 4.350 -0.006 0.000 0.267 76 T C 1.930 176.652 174.700 0.037 0.000 1.036 76 T CA 1.842 63.973 62.100 0.052 0.000 1.148 76 T CB -0.274 68.647 68.868 0.087 0.000 0.863 76 T HN 0.272 nan 8.240 nan 0.000 0.436 77 K N 0.930 121.326 120.400 -0.007 0.000 2.009 77 K HA -0.164 4.152 4.320 -0.006 0.000 0.210 77 K C 2.090 178.694 176.600 0.006 0.000 1.049 77 K CA 1.578 57.858 56.287 -0.012 0.000 0.929 77 K CB -0.140 32.322 32.500 -0.064 0.000 0.714 77 K HN 0.163 nan 8.250 nan 0.000 0.440 78 N N 0.963 119.589 118.700 -0.124 0.000 2.244 78 N HA -0.114 4.623 4.740 -0.006 0.000 0.183 78 N C 1.915 177.408 175.510 -0.028 0.000 1.016 78 N CA 0.926 53.826 53.050 -0.250 0.000 0.866 78 N CB -0.182 37.902 38.487 -0.672 0.000 0.980 78 N HN 0.223 nan 8.380 nan 0.000 0.430 79 L N -0.462 120.820 121.223 0.098 0.000 2.046 79 L HA -0.116 4.220 4.340 -0.006 0.000 0.208 79 L C 2.156 179.114 176.870 0.147 0.000 1.077 79 L CA 0.896 55.840 54.840 0.173 0.000 0.747 79 L CB -0.452 41.643 42.059 0.061 0.000 0.896 79 L HN 0.050 nan 8.230 nan 0.000 0.432 80 F N 0.877 120.831 119.950 0.006 0.000 2.202 80 F HA -0.232 4.291 4.527 -0.006 0.000 0.301 80 F C 2.293 178.094 175.800 0.002 0.000 1.082 80 F CA 1.467 59.469 58.000 0.004 0.000 1.313 80 F CB -0.183 38.812 39.000 -0.008 0.000 1.024 80 F HN 0.129 nan 8.300 nan 0.000 0.495 81 N N 0.432 119.167 118.700 0.057 0.000 2.521 81 N HA -0.026 4.710 4.740 -0.006 0.000 0.188 81 N C -0.236 175.245 175.510 -0.048 0.000 1.146 81 N CA 0.304 53.337 53.050 -0.028 0.000 0.893 81 N CB 0.176 38.661 38.487 -0.003 0.000 0.975 81 N HN 0.009 nan 8.380 nan 0.000 0.451 82 V N 3.845 123.752 119.914 -0.011 0.000 2.387 82 V HA 0.096 4.213 4.120 -0.006 0.000 0.260 82 V C -1.216 174.839 176.094 -0.065 0.000 1.054 82 V CA -0.823 61.486 62.300 0.015 0.000 0.967 82 V CB 1.352 33.229 31.823 0.090 0.000 1.036 82 V HN 0.091 nan 8.190 nan 0.000 0.481 83 P HA 0.061 nan 4.420 nan 0.000 0.235 83 P C 0.213 177.471 177.300 -0.069 0.000 1.177 83 P CA 0.595 63.635 63.100 -0.100 0.000 0.785 83 P CB 0.635 32.285 31.700 -0.084 0.000 0.885 84 E N -2.285 117.888 120.200 -0.044 0.000 2.454 84 E HA 0.321 4.668 4.350 -0.006 0.000 0.279 84 E C -1.139 175.444 176.600 -0.029 0.000 1.029 84 E CA -0.899 55.480 56.400 -0.034 0.000 0.831 84 E CB 0.102 29.784 29.700 -0.030 0.000 1.405 84 E HN -0.392 nan 8.360 nan 0.000 0.463 85 T N 1.324 115.860 114.554 -0.030 0.000 2.905 85 T HA 0.110 4.456 4.350 -0.006 0.000 0.299 85 T C -0.230 174.441 174.700 -0.048 0.000 1.024 85 T CA 0.523 62.599 62.100 -0.040 0.000 1.151 85 T CB 0.321 69.166 68.868 -0.038 0.000 0.987 85 T HN 0.392 nan 8.240 nan 0.000 0.535 86 S N 2.518 118.178 115.700 -0.067 0.000 2.659 86 S HA 0.579 5.046 4.470 -0.006 0.000 0.312 86 S C -0.172 174.348 174.600 -0.134 0.000 1.114 86 S CA -0.884 57.266 58.200 -0.084 0.000 1.063 86 S CB 0.528 63.685 63.200 -0.071 0.000 0.996 86 S HN 0.811 nan 8.310 nan 0.000 0.478 87 S N 3.664 119.291 115.700 -0.121 0.000 2.621 87 S HA 0.568 5.035 4.470 -0.006 0.000 0.302 87 S C -0.011 174.530 174.600 -0.098 0.000 1.093 87 S CA -0.724 57.396 58.200 -0.134 0.000 1.017 87 S CB 0.560 63.716 63.200 -0.074 0.000 1.077 87 S HN 0.889 nan 8.310 nan 0.000 0.517 88 N N -0.247 118.431 118.700 -0.037 0.000 2.740 88 N HA -0.137 4.600 4.740 -0.006 0.000 0.248 88 N C -0.995 174.458 175.510 -0.095 0.000 1.062 88 N CA 0.431 53.503 53.050 0.035 0.000 0.704 88 N CB -1.515 37.012 38.487 0.067 0.000 0.968 88 N HN 0.610 nan 8.380 nan 0.000 0.547 89 L N 0.698 121.778 121.223 -0.239 0.000 2.367 89 L HA 0.320 4.656 4.340 -0.006 0.000 0.275 89 L C 0.677 177.334 176.870 -0.355 0.000 1.129 89 L CA -0.073 54.462 54.840 -0.508 0.000 0.839 89 L CB 0.415 41.797 42.059 -1.128 0.000 1.133 89 L HN 0.272 nan 8.230 nan 0.000 0.453 90 D N 1.624 121.877 120.400 -0.245 0.000 2.744 90 D HA 0.155 4.791 4.640 -0.006 0.000 0.304 90 D C 0.628 176.950 176.300 0.037 0.000 1.179 90 D CA -0.798 53.180 54.000 -0.036 0.000 1.024 90 D CB 0.852 41.655 40.800 0.006 0.000 1.453 90 D HN 0.362 nan 8.370 nan 0.000 0.529 91 I N -0.441 120.189 120.570 0.100 0.000 2.335 91 I HA -0.177 3.989 4.170 -0.006 0.000 0.251 91 I C 0.402 176.571 176.117 0.086 0.000 1.129 91 I CA 1.140 62.514 61.300 0.123 0.000 1.402 91 I CB -0.069 37.990 38.000 0.098 0.000 1.069 91 I HN 0.238 nan 8.210 nan 0.000 0.424 92 N N 0.651 119.380 118.700 0.048 0.000 2.268 92 N HA 0.111 4.848 4.740 -0.006 0.000 0.204 92 N C 0.462 175.982 175.510 0.015 0.000 1.124 92 N CA 0.040 53.110 53.050 0.033 0.000 0.838 92 N CB 0.236 38.737 38.487 0.024 0.000 0.994 92 N HN 0.204 nan 8.380 nan 0.000 0.489 98 F N 2.860 122.829 119.950 0.033 0.000 2.578 98 F HA 0.451 4.975 4.527 -0.006 0.000 0.381 98 F C -1.967 173.861 175.800 0.047 0.000 1.069 98 F CA -1.275 56.766 58.000 0.067 0.000 1.231 98 F CB 0.488 39.615 39.000 0.212 0.000 1.086 98 F HN 0.058 nan 8.300 nan 0.000 0.564 99 P HA -0.044 nan 4.420 nan 0.000 0.266 99 P C 0.654 177.932 177.300 -0.037 0.000 1.195 99 P CA 0.033 63.022 63.100 -0.185 0.000 0.768 99 P CB 1.020 32.526 31.700 -0.323 0.000 0.838 100 V N 2.914 122.832 119.914 0.008 0.000 2.759 100 V HA -0.180 3.936 4.120 -0.006 0.000 0.256 100 V C 1.911 178.022 176.094 0.027 0.000 1.080 100 V CA 1.865 64.200 62.300 0.058 0.000 1.101 100 V CB -0.947 30.903 31.823 0.045 0.000 0.698 100 V HN 0.670 nan 8.190 nan 0.000 0.477 101 E N -0.435 119.742 120.200 -0.039 0.000 2.472 101 E HA -0.206 4.140 4.350 -0.006 0.000 0.200 101 E C 0.907 177.459 176.600 -0.080 0.000 1.046 101 E CA 1.321 57.688 56.400 -0.056 0.000 0.871 101 E CB -0.589 29.056 29.700 -0.092 0.000 0.806 101 E HN 0.787 nan 8.360 nan 0.000 0.533 102 N N 0.523 119.164 118.700 -0.099 0.000 2.282 102 N HA 0.093 4.829 4.740 -0.006 0.000 0.240 102 N C 1.045 176.638 175.510 0.138 0.000 1.182 102 N CA -0.287 52.723 53.050 -0.068 0.000 0.874 102 N CB 0.411 38.661 38.487 -0.394 0.000 1.126 102 N HN -0.096 nan 8.380 nan 0.000 0.516 103 R N 2.041 122.620 120.500 0.131 0.000 2.193 103 R HA -0.118 4.219 4.340 -0.006 0.000 0.229 103 R C 1.285 177.612 176.300 0.046 0.000 1.110 103 R CA 1.492 57.687 56.100 0.159 0.000 0.988 103 R CB -0.347 30.061 30.300 0.179 0.000 0.871 103 R HN 0.322 nan 8.270 nan 0.000 0.458 104 D N -0.409 120.023 120.400 0.053 0.000 2.309 104 D HA -0.180 4.457 4.640 -0.006 0.000 0.212 104 D C 1.662 177.912 176.300 -0.084 0.000 0.968 104 D CA 0.472 54.484 54.000 0.021 0.000 0.882 104 D CB -0.422 40.410 40.800 0.053 0.000 0.918 104 D HN 0.296 nan 8.370 nan 0.000 0.503 105 L N -0.522 120.563 121.223 -0.230 0.000 2.187 105 L HA 0.020 4.357 4.340 -0.006 0.000 0.213 105 L C 0.914 177.461 176.870 -0.537 0.000 1.100 105 L CA 1.355 55.898 54.840 -0.494 0.000 0.765 105 L CB -0.496 41.065 42.059 -0.831 0.000 0.904 105 L HN 0.038 nan 8.230 nan 0.000 0.437 106 F N -1.578 118.373 119.950 0.002 0.000 2.923 106 F HA 0.239 4.762 4.527 -0.006 0.000 0.314 106 F C 1.833 177.643 175.800 0.017 0.000 1.196 106 F CA -0.267 57.727 58.000 -0.009 0.000 1.320 106 F CB -0.330 38.654 39.000 -0.027 0.000 0.953 106 F HN 0.102 nan 8.300 nan 0.000 0.505 107 Q N 1.622 121.484 119.800 0.103 0.000 2.135 107 Q HA -0.027 4.309 4.340 -0.006 0.000 0.204 107 Q C 0.480 176.530 176.000 0.084 0.000 0.981 107 Q CA 1.276 57.126 55.803 0.078 0.000 0.856 107 Q CB 0.254 29.012 28.738 0.033 0.000 0.902 107 Q HN 0.497 nan 8.270 nan 0.000 0.425 108 A N -1.515 121.359 122.820 0.091 0.000 2.587 108 A HA 0.626 4.943 4.320 -0.006 0.000 0.293 108 A C -0.009 177.636 177.584 0.102 0.000 1.087 108 A CA -0.175 51.911 52.037 0.081 0.000 0.692 108 A CB 1.094 20.130 19.000 0.060 0.000 1.291 108 A HN 0.507 nan 8.150 nan 0.000 0.407 109 G N -1.015 107.837 108.800 0.087 0.000 2.645 109 G HA2 0.039 3.995 3.960 -0.006 0.000 0.246 109 G HA3 0.039 3.995 3.960 -0.006 0.000 0.246 109 G C -0.564 174.405 174.900 0.115 0.000 1.322 109 G CA 0.135 45.292 45.100 0.095 0.000 0.898 109 G HN 1.423 nan 8.290 nan 0.000 0.573 110 L N 0.042 121.355 121.223 0.150 0.000 2.346 110 L HA 0.690 5.027 4.340 -0.006 0.000 0.276 110 L C 0.218 177.276 176.870 0.314 0.000 1.006 110 L CA -0.704 54.252 54.840 0.192 0.000 0.817 110 L CB 2.528 44.705 42.059 0.196 0.000 1.272 110 L HN 0.709 nan 8.230 nan 0.000 0.421 111 T N 0.551 115.211 114.554 0.178 0.000 2.861 111 T HA 0.522 4.869 4.350 -0.006 0.000 0.287 111 T C -0.496 174.126 174.700 -0.130 0.000 1.003 111 T CA -0.496 61.670 62.100 0.110 0.000 0.977 111 T CB 1.895 70.891 68.868 0.215 0.000 0.996 111 T HN 0.442 nan 8.240 nan 0.000 0.448 112 T N 3.057 117.418 114.554 -0.323 0.000 2.824 112 T HA 0.612 4.958 4.350 -0.006 0.000 0.282 112 T C -0.369 174.204 174.700 -0.212 0.000 0.993 112 T CA -0.486 61.365 62.100 -0.416 0.000 0.967 112 T CB 0.670 69.016 68.868 -0.871 0.000 0.960 112 T HN 0.415 nan 8.240 nan 0.000 0.441 113 I N 3.078 123.562 120.570 -0.143 0.000 2.362 113 I HA 0.470 4.636 4.170 -0.006 0.000 0.289 113 I C -0.714 175.369 176.117 -0.056 0.000 0.994 113 I CA -0.916 60.345 61.300 -0.064 0.000 1.158 113 I CB 1.704 39.677 38.000 -0.044 0.000 1.315 113 I HN 0.252 nan 8.210 nan 0.000 0.451 114 V N 8.282 128.180 119.914 -0.027 0.000 2.376 114 V HA 0.316 4.433 4.120 -0.006 0.000 0.287 114 V C -2.306 173.793 176.094 0.009 0.000 1.015 114 V CA -1.937 60.354 62.300 -0.015 0.000 0.834 114 V CB 1.496 33.312 31.823 -0.012 0.000 1.001 114 V HN 0.537 nan 8.190 nan 0.000 0.428 115 P HA 0.165 nan 4.420 nan 0.000 0.265 115 P C -0.400 176.912 177.300 0.020 0.000 1.193 115 P CA 0.321 63.423 63.100 0.003 0.000 0.765 115 P CB 0.468 32.151 31.700 -0.028 0.000 0.823 116 I N 4.731 125.322 120.570 0.035 0.000 2.304 116 I HA 0.324 4.491 4.170 -0.006 0.000 0.291 116 I C 0.310 176.454 176.117 0.046 0.000 1.018 116 I CA -0.204 61.126 61.300 0.050 0.000 1.260 116 I CB 0.397 38.435 38.000 0.063 0.000 1.390 116 I HN 0.138 nan 8.210 nan 0.000 0.475 117 I N 5.414 126.010 120.570 0.043 0.000 2.465 117 I HA 0.662 4.829 4.170 -0.006 0.000 0.291 117 I C 0.170 176.316 176.117 0.048 0.000 1.014 117 I CA -0.353 60.970 61.300 0.037 0.000 1.093 117 I CB 2.131 40.142 38.000 0.017 0.000 1.267 117 I HN 0.634 nan 8.210 nan 0.000 0.431 118 G N 2.561 111.392 108.800 0.051 0.000 2.753 118 G HA2 0.499 4.455 3.960 -0.006 0.000 0.297 118 G HA3 0.499 4.455 3.960 -0.006 0.000 0.297 118 G C 0.187 175.115 174.900 0.048 0.000 1.430 118 G CA -0.211 44.921 45.100 0.054 0.000 1.040 118 G HN 0.980 nan 8.290 nan 0.000 0.530 119 G N -0.090 108.735 108.800 0.041 0.000 2.305 119 G HA2 0.205 4.161 3.960 -0.006 0.000 0.287 119 G HA3 0.205 4.161 3.960 -0.006 0.000 0.287 119 G C 1.568 176.488 174.900 0.033 0.000 1.036 119 G CA 1.352 46.474 45.100 0.036 0.000 0.887 119 G HN 2.659 nan 8.290 nan 0.000 0.505 120 G N -1.661 107.156 108.800 0.029 0.000 2.180 120 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.263 120 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.263 120 G C 0.128 175.046 174.900 0.030 0.000 0.989 120 G CA 1.318 46.433 45.100 0.024 0.000 0.692 120 G HN 1.061 nan 8.290 nan 0.000 0.526 121 E N -1.123 119.101 120.200 0.040 0.000 2.277 121 E HA 0.577 4.923 4.350 -0.006 0.000 0.266 121 E C 0.033 176.669 176.600 0.060 0.000 0.901 121 E CA -1.284 55.151 56.400 0.057 0.000 0.782 121 E CB 1.144 30.884 29.700 0.067 0.000 1.228 121 E HN 0.117 nan 8.360 nan 0.000 0.424 122 R N 2.460 123.008 120.500 0.080 0.000 2.288 122 R HA 0.127 4.464 4.340 -0.006 0.000 0.330 122 R C -0.109 176.267 176.300 0.127 0.000 1.069 122 R CA 0.368 56.517 56.100 0.082 0.000 0.941 122 R CB -0.237 30.096 30.300 0.055 0.000 0.998 122 R HN 0.634 nan 8.270 nan 0.000 0.452 123 L N 2.526 123.805 121.223 0.093 0.000 2.513 123 L HA 0.425 4.762 4.340 -0.006 0.000 0.222 123 L C 1.098 178.016 176.870 0.079 0.000 1.096 123 L CA 0.485 55.378 54.840 0.088 0.000 0.857 123 L CB 0.253 42.360 42.059 0.080 0.000 1.026 123 L HN 0.885 nan 8.230 nan 0.000 0.469 124 G N -0.964 107.886 108.800 0.083 0.000 2.335 124 G HA2 0.312 4.269 3.960 -0.006 0.000 0.291 124 G HA3 0.312 4.269 3.960 -0.006 0.000 0.291 124 G C -1.388 173.558 174.900 0.076 0.000 1.261 124 G CA -0.389 44.756 45.100 0.075 0.000 0.871 124 G HN -0.225 nan 8.290 nan 0.000 0.491 125 T N 0.274 114.875 114.554 0.078 0.000 2.971 125 T HA 0.529 4.875 4.350 -0.006 0.000 0.304 125 T C -1.360 173.397 174.700 0.094 0.000 1.038 125 T CA -0.350 61.798 62.100 0.080 0.000 1.007 125 T CB 1.896 70.816 68.868 0.087 0.000 1.055 125 T HN 0.773 nan 8.240 nan 0.000 0.451 126 L N 4.338 125.610 121.223 0.081 0.000 2.264 126 L HA 0.656 4.992 4.340 -0.006 0.000 0.289 126 L C -1.096 175.835 176.870 0.101 0.000 1.044 126 L CA -0.389 54.510 54.840 0.098 0.000 0.807 126 L CB 0.203 42.305 42.059 0.072 0.000 1.192 126 L HN 0.621 nan 8.230 nan 0.000 0.425 127 I N 6.109 126.789 120.570 0.184 0.000 2.378 127 I HA 0.366 4.533 4.170 -0.006 0.000 0.291 127 I C -0.964 175.319 176.117 0.276 0.000 0.992 127 I CA -0.640 60.785 61.300 0.207 0.000 1.154 127 I CB 1.519 39.672 38.000 0.255 0.000 1.315 127 I HN 0.432 nan 8.210 nan 0.000 0.448 128 L N 5.992 127.294 121.223 0.132 0.000 2.346 128 L HA 0.636 4.973 4.340 -0.006 0.000 0.274 128 L C -0.060 176.969 176.870 0.264 0.000 1.007 128 L CA -0.175 54.759 54.840 0.157 0.000 0.818 128 L CB 1.982 44.024 42.059 -0.027 0.000 1.284 128 L HN 0.657 nan 8.230 nan 0.000 0.424 129 S N 1.871 117.830 115.700 0.432 0.000 2.541 129 S HA 0.884 5.350 4.470 -0.006 0.000 0.280 129 S C -0.755 174.070 174.600 0.374 0.000 1.112 129 S CA -1.045 57.423 58.200 0.447 0.000 0.925 129 S CB 2.148 65.577 63.200 0.380 0.000 1.067 129 S HN 0.587 nan 8.310 nan 0.000 0.479 130 R N 0.785 121.455 120.500 0.283 0.000 2.795 130 R HA 0.476 4.812 4.340 -0.006 0.000 0.275 130 R C 0.352 176.693 176.300 0.068 0.000 0.981 130 R CA -0.952 55.192 56.100 0.074 0.000 0.917 130 R CB 1.460 31.655 30.300 -0.175 0.000 1.202 130 R HN 0.543 nan 8.270 nan 0.000 0.469 131 L N 1.877 123.121 121.223 0.035 0.000 2.056 131 L HA -0.163 4.173 4.340 -0.006 0.000 0.207 131 L C 1.439 178.319 176.870 0.016 0.000 1.078 131 L CA 2.154 57.015 54.840 0.035 0.000 0.749 131 L CB -0.092 41.982 42.059 0.025 0.000 0.901 131 L HN 0.794 nan 8.230 nan 0.000 0.433 132 Q N -3.549 116.240 119.800 -0.018 0.000 2.063 132 Q HA 0.206 4.543 4.340 -0.006 0.000 0.234 132 Q C -0.636 175.331 176.000 -0.055 0.000 0.748 132 Q CA -0.321 55.468 55.803 -0.024 0.000 0.915 132 Q CB 0.414 29.142 28.738 -0.017 0.000 1.188 132 Q HN 0.237 nan 8.270 nan 0.000 0.456 133 D N 2.803 123.138 120.400 -0.108 0.000 2.232 133 D HA 0.185 4.821 4.640 -0.006 0.000 0.242 133 D C -0.265 175.896 176.300 -0.232 0.000 1.093 133 D CA -0.135 53.775 54.000 -0.149 0.000 0.845 133 D CB 1.418 42.118 40.800 -0.167 0.000 1.124 133 D HN 0.128 nan 8.370 nan 0.000 0.467 134 Q N 1.183 120.897 119.800 -0.144 0.000 2.392 134 Q HA 0.114 4.450 4.340 -0.006 0.000 0.262 134 Q C -0.200 175.692 176.000 -0.180 0.000 1.003 134 Q CA 0.197 55.942 55.803 -0.096 0.000 0.888 134 Q CB 0.608 29.341 28.738 -0.009 0.000 1.260 134 Q HN 0.328 nan 8.270 nan 0.000 0.435 135 F N 2.953 122.904 119.950 0.001 0.000 2.445 135 F HA 0.043 4.566 4.527 -0.006 0.000 0.359 135 F C 0.973 176.773 175.800 0.001 0.000 1.101 135 F CA -0.519 57.484 58.000 0.005 0.000 1.177 135 F CB 0.287 39.291 39.000 0.007 0.000 1.110 135 F HN 0.507 nan 8.300 nan 0.000 0.522 136 N N 0.848 119.632 118.700 0.140 0.000 2.538 136 N HA 0.173 4.910 4.740 -0.006 0.000 0.292 136 N C 0.363 175.929 175.510 0.094 0.000 1.262 136 N CA -0.658 52.444 53.050 0.088 0.000 0.976 136 N CB 0.357 38.868 38.487 0.041 0.000 1.161 136 N HN 0.325 nan 8.380 nan 0.000 0.598 137 D N -0.688 119.748 120.400 0.061 0.000 2.178 137 D HA -0.113 4.524 4.640 -0.006 0.000 0.201 137 D C 0.621 176.956 176.300 0.060 0.000 0.980 137 D CA 1.124 55.156 54.000 0.053 0.000 0.842 137 D CB -0.231 40.591 40.800 0.036 0.000 0.948 137 D HN 0.529 nan 8.370 nan 0.000 0.472 138 D N 0.773 121.209 120.400 0.059 0.000 2.097 138 D HA -0.123 4.513 4.640 -0.006 0.000 0.195 138 D C 1.563 177.914 176.300 0.086 0.000 0.989 138 D CA 0.863 54.901 54.000 0.063 0.000 0.827 138 D CB -0.264 40.566 40.800 0.050 0.000 0.966 138 D HN 0.187 nan 8.370 nan 0.000 0.456 139 D N 0.192 120.658 120.400 0.110 0.000 2.123 139 D HA -0.103 4.533 4.640 -0.006 0.000 0.196 139 D C 2.338 178.732 176.300 0.157 0.000 0.992 139 D CA 0.466 54.568 54.000 0.170 0.000 0.833 139 D CB -0.224 40.746 40.800 0.283 0.000 0.954 139 D HN 0.258 nan 8.370 nan 0.000 0.455 140 L N 0.422 121.716 121.223 0.119 0.000 2.056 140 L HA -0.091 4.245 4.340 -0.006 0.000 0.207 140 L C 2.597 179.505 176.870 0.064 0.000 1.078 140 L CA 0.542 55.423 54.840 0.068 0.000 0.749 140 L CB -0.340 41.745 42.059 0.043 0.000 0.901 140 L HN -0.004 nan 8.230 nan 0.000 0.433 141 I N 0.099 120.709 120.570 0.068 0.000 2.118 141 I HA -0.355 3.811 4.170 -0.006 0.000 0.241 141 I C 2.491 178.678 176.117 0.116 0.000 1.070 141 I CA 1.607 62.948 61.300 0.068 0.000 1.327 141 I CB -0.265 37.770 38.000 0.058 0.000 1.034 141 I HN 0.219 nan 8.210 nan 0.000 0.405 142 L N 0.243 121.542 121.223 0.126 0.000 2.046 142 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 142 L C 2.860 179.811 176.870 0.135 0.000 1.077 142 L CA 1.299 56.227 54.840 0.147 0.000 0.747 142 L CB -0.812 41.315 42.059 0.114 0.000 0.896 142 L HN 0.244 nan 8.230 nan 0.000 0.432 143 A N 0.102 122.986 122.820 0.107 0.000 1.908 143 A HA -0.231 4.085 4.320 -0.006 0.000 0.218 143 A C 2.181 179.814 177.584 0.082 0.000 1.181 143 A CA 1.833 53.917 52.037 0.077 0.000 0.627 143 A CB -0.455 18.564 19.000 0.032 0.000 0.818 143 A HN 0.476 nan 8.150 nan 0.000 0.445 144 E N -1.805 118.447 120.200 0.087 0.000 2.152 144 E HA -0.146 4.200 4.350 -0.006 0.000 0.192 144 E C 1.912 178.606 176.600 0.158 0.000 0.983 144 E CA 0.907 57.359 56.400 0.086 0.000 0.818 144 E CB -0.252 29.478 29.700 0.049 0.000 0.758 144 E HN 0.695 nan 8.360 nan 0.000 0.467 145 Y N 1.417 121.732 120.300 0.025 0.000 2.145 145 Y HA -0.123 4.424 4.550 -0.005 0.000 0.286 145 Y C 2.383 178.302 175.900 0.032 0.000 1.145 145 Y CA 1.569 59.685 58.100 0.026 0.000 1.148 145 Y CB -0.926 37.550 38.460 0.026 0.000 0.981 145 Y HN -0.008 nan 8.280 nan 0.000 0.507 146 G N -0.420 108.468 108.800 0.147 0.000 2.440 146 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.218 146 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.218 146 G C 1.927 176.874 174.900 0.079 0.000 1.154 146 G CA 1.411 46.538 45.100 0.045 0.000 0.767 146 G HN 0.566 nan 8.290 nan 0.000 0.552 147 A N 0.286 123.165 122.820 0.099 0.000 1.908 147 A HA -0.055 4.261 4.320 -0.006 0.000 0.218 147 A C 2.537 180.183 177.584 0.103 0.000 1.181 147 A CA 2.545 54.637 52.037 0.091 0.000 0.627 147 A CB -1.054 17.990 19.000 0.073 0.000 0.818 147 A HN 0.307 nan 8.150 nan 0.000 0.445 148 T N -0.225 114.407 114.554 0.130 0.000 2.684 148 T HA -0.135 4.211 4.350 -0.006 0.000 0.267 148 T C 1.886 176.661 174.700 0.125 0.000 1.036 148 T CA 1.680 63.861 62.100 0.135 0.000 1.148 148 T CB -0.493 68.485 68.868 0.183 0.000 0.863 148 T HN 0.181 nan 8.240 nan 0.000 0.436 149 V N 1.218 121.199 119.914 0.113 0.000 2.343 149 V HA -0.144 3.972 4.120 -0.006 0.000 0.247 149 V C 2.670 178.811 176.094 0.079 0.000 1.051 149 V CA 1.286 63.622 62.300 0.060 0.000 1.036 149 V CB -0.781 31.026 31.823 -0.027 0.000 0.654 149 V HN 0.316 nan 8.190 nan 0.000 0.451 150 V N 1.048 121.026 119.914 0.107 0.000 2.343 150 V HA -0.185 3.931 4.120 -0.006 0.000 0.247 150 V C 2.648 178.859 176.094 0.194 0.000 1.051 150 V CA 2.171 64.579 62.300 0.179 0.000 1.036 150 V CB -1.437 30.494 31.823 0.181 0.000 0.654 150 V HN 0.612 nan 8.190 nan 0.000 0.451 151 G N -0.873 108.009 108.800 0.136 0.000 2.446 151 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.217 151 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.217 151 G C 1.607 176.575 174.900 0.114 0.000 1.168 151 G CA 1.284 46.455 45.100 0.120 0.000 0.771 151 G HN 0.397 nan 8.290 nan 0.000 0.551 152 M N 0.326 119.983 119.600 0.096 0.000 2.106 152 M HA -0.080 4.396 4.480 -0.006 0.000 0.259 152 M C 2.412 178.755 176.300 0.071 0.000 1.068 152 M CA 1.423 56.767 55.300 0.074 0.000 1.100 152 M CB -0.071 32.565 32.600 0.060 0.000 1.351 152 M HN 0.138 nan 8.290 nan 0.000 0.404 153 E N -0.471 119.780 120.200 0.085 0.000 2.216 153 E HA -0.062 4.285 4.350 -0.006 0.000 0.192 153 E C 2.100 178.784 176.600 0.140 0.000 0.988 153 E CA 1.056 57.484 56.400 0.047 0.000 0.834 153 E CB -0.266 29.409 29.700 -0.042 0.000 0.772 153 E HN 0.584 nan 8.360 nan 0.000 0.479 154 I N 0.929 121.664 120.570 0.274 0.000 2.226 154 I HA -0.263 3.904 4.170 -0.006 0.000 0.245 154 I C 2.386 178.605 176.117 0.170 0.000 1.100 154 I CA 0.850 62.335 61.300 0.309 0.000 1.374 154 I CB -0.191 37.940 38.000 0.219 0.000 1.057 154 I HN 0.053 nan 8.210 nan 0.000 0.413 155 L N -0.185 121.109 121.223 0.118 0.000 2.027 155 L HA -0.188 4.149 4.340 -0.006 0.000 0.206 155 L C 2.811 179.719 176.870 0.063 0.000 1.074 155 L CA 1.169 56.057 54.840 0.081 0.000 0.745 155 L CB -0.675 41.423 42.059 0.065 0.000 0.898 155 L HN 0.173 nan 8.230 nan 0.000 0.433 156 R N 0.082 120.612 120.500 0.051 0.000 2.094 156 R HA -0.228 4.108 4.340 -0.006 0.000 0.239 156 R C 2.252 178.566 176.300 0.024 0.000 1.137 156 R CA 1.810 57.924 56.100 0.024 0.000 0.943 156 R CB -0.473 29.826 30.300 -0.002 0.000 0.850 156 R HN 0.371 nan 8.270 nan 0.000 0.433 157 E N 0.961 121.185 120.200 0.039 0.000 2.110 157 E HA -0.178 4.169 4.350 -0.006 0.000 0.193 157 E C 1.571 178.212 176.600 0.068 0.000 0.988 157 E CA 1.195 57.626 56.400 0.051 0.000 0.804 157 E CB 0.097 29.862 29.700 0.109 0.000 0.745 157 E HN 0.176 nan 8.360 nan 0.000 0.458 158 K N -0.099 120.348 120.400 0.079 0.000 2.209 158 K HA -0.061 4.255 4.320 -0.006 0.000 0.204 158 K C 1.756 178.383 176.600 0.044 0.000 1.048 158 K CA 1.004 57.329 56.287 0.064 0.000 0.940 158 K CB -0.055 32.484 32.500 0.065 0.000 0.729 158 K HN 0.104 nan 8.250 nan 0.000 0.451 159 A N 1.166 124.008 122.820 0.037 0.000 2.275 159 A HA 0.049 4.365 4.320 -0.006 0.000 0.212 159 A C 0.587 178.182 177.584 0.019 0.000 1.201 159 A CA -0.015 52.038 52.037 0.026 0.000 0.843 159 A CB 0.047 19.060 19.000 0.023 0.000 0.873 159 A HN 0.208 nan 8.150 nan 0.000 0.492 160 E N 0.000 120.212 120.200 0.019 0.000 2.725 160 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 160 E CA 0.000 56.407 56.400 0.012 0.000 0.976 160 E CB 0.000 29.705 29.700 0.008 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440