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 2c9b_1_B DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.296 176.300 -0.006 0.000 2.045 14 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 15 A N 2.615 125.432 122.820 -0.004 0.000 2.705 15 A HA 0.387 4.705 4.320 -0.003 0.000 0.294 15 A C 1.468 179.051 177.584 -0.001 0.000 1.039 15 A CA 0.315 52.350 52.037 -0.003 0.000 1.005 15 A CB -0.131 18.869 19.000 -0.001 0.000 1.192 15 A HN 0.562 nan 8.150 nan 0.000 0.513 16 S N -1.206 114.493 115.700 -0.002 0.000 2.442 16 S HA -0.055 4.413 4.470 -0.003 0.000 0.236 16 S C 1.741 176.341 174.600 0.000 0.000 1.007 16 S CA 1.425 59.625 58.200 0.000 0.000 0.965 16 S CB -0.356 62.843 63.200 -0.001 0.000 0.773 16 S HN 0.713 nan 8.310 nan 0.000 0.504 17 G N 0.945 109.743 108.800 -0.004 0.000 2.430 17 G HA2 0.121 4.079 3.960 -0.003 0.000 0.216 17 G HA3 0.121 4.079 3.960 -0.003 0.000 0.216 17 G C 0.504 175.404 174.900 -0.000 0.000 1.146 17 G CA 0.438 45.535 45.100 -0.005 0.000 0.793 17 G HN 0.532 nan 8.290 nan 0.000 0.537 18 V N 1.143 121.060 119.914 0.005 0.000 2.637 18 V HA 0.386 4.504 4.120 -0.003 0.000 0.296 18 V C -0.106 176.006 176.094 0.030 0.000 1.046 18 V CA -0.745 61.563 62.300 0.014 0.000 1.066 18 V CB 0.577 32.409 31.823 0.015 0.000 0.968 18 V HN 0.347 nan 8.190 nan 0.000 0.483 19 R N 5.914 126.440 120.500 0.043 0.000 2.196 19 R HA 0.514 4.852 4.340 -0.003 0.000 0.340 19 R C -0.835 175.569 176.300 0.174 0.000 1.043 19 R CA -0.516 55.635 56.100 0.084 0.000 0.883 19 R CB 1.104 31.412 30.300 0.013 0.000 1.078 19 R HN 0.650 nan 8.270 nan 0.000 0.462 20 L N 2.311 123.637 121.223 0.171 0.000 2.322 20 L HA 0.698 5.036 4.340 -0.003 0.000 0.281 20 L C -0.923 175.956 176.870 0.014 0.000 1.014 20 L CA -0.332 54.563 54.840 0.092 0.000 0.815 20 L CB 1.763 43.845 42.059 0.039 0.000 1.247 20 L HN 0.708 nan 8.230 nan 0.000 0.421 21 A N 5.983 128.686 122.820 -0.195 0.000 2.365 21 A HA 0.851 5.169 4.320 -0.003 0.000 0.318 21 A C -1.012 176.463 177.584 -0.181 0.000 1.091 21 A CA -0.512 51.297 52.037 -0.379 0.000 0.763 21 A CB 0.882 19.356 19.000 -0.877 0.000 1.248 21 A HN 0.684 nan 8.150 nan 0.000 0.442 22 I N 1.754 122.247 120.570 -0.128 0.000 2.465 22 I HA 0.499 4.667 4.170 -0.003 0.000 0.291 22 I C -0.773 175.309 176.117 -0.059 0.000 1.014 22 I CA -0.959 60.299 61.300 -0.071 0.000 1.093 22 I CB 2.054 40.031 38.000 -0.038 0.000 1.267 22 I HN 0.384 nan 8.210 nan 0.000 0.431 23 V N 6.128 126.016 119.914 -0.043 0.000 2.407 23 V HA 0.874 4.993 4.120 -0.003 0.000 0.291 23 V C -0.667 175.423 176.094 -0.006 0.000 1.018 23 V CA -0.085 62.200 62.300 -0.025 0.000 0.842 23 V CB 1.432 33.238 31.823 -0.028 0.000 0.996 23 V HN 0.823 nan 8.190 nan 0.000 0.426 24 A N 5.206 128.030 122.820 0.007 0.000 2.335 24 A HA 0.818 5.136 4.320 -0.003 0.000 0.304 24 A C 0.079 177.687 177.584 0.040 0.000 1.118 24 A CA -0.072 51.979 52.037 0.022 0.000 0.757 24 A CB 1.524 20.538 19.000 0.022 0.000 1.188 24 A HN 1.441 nan 8.150 nan 0.000 0.460 25 S N 1.648 117.381 115.700 0.056 0.000 2.608 25 S HA 0.387 4.855 4.470 -0.003 0.000 0.261 25 S C 0.742 175.408 174.600 0.111 0.000 1.314 25 S CA 0.309 58.562 58.200 0.088 0.000 0.992 25 S CB 1.199 64.460 63.200 0.103 0.000 0.935 25 S HN 0.635 nan 8.310 nan 0.000 0.564 26 S N -0.886 114.896 115.700 0.137 0.000 2.505 26 S HA 0.156 4.625 4.470 -0.003 0.000 0.216 26 S C 0.169 174.854 174.600 0.143 0.000 1.018 26 S CA -0.611 57.654 58.200 0.110 0.000 0.911 26 S CB -0.138 63.096 63.200 0.056 0.000 0.818 26 S HN 0.748 nan 8.310 nan 0.000 0.497 27 W N 4.974 126.282 121.300 0.014 0.000 2.443 27 W HA -0.029 4.634 4.660 0.004 0.000 0.335 27 W C -0.249 176.301 176.519 0.051 0.000 1.382 27 W CA 1.221 58.553 57.345 -0.020 0.000 1.305 27 W CB -0.506 28.954 29.460 0.000 0.000 1.283 27 W HN 0.453 nan 8.180 nan 0.000 0.567 28 H N 2.711 121.849 119.070 0.113 0.000 3.194 28 H HA -0.139 4.415 4.556 -0.004 0.000 0.347 28 H C 1.220 176.583 175.328 0.059 0.000 1.106 28 H CA 0.799 56.907 56.048 0.100 0.000 1.110 28 H CB -1.408 28.465 29.762 0.184 0.000 1.586 28 H HN 0.700 nan 8.280 nan 0.000 0.391 29 G N 2.100 110.947 108.800 0.079 0.000 2.446 29 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.217 29 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.217 29 G C 1.594 176.530 174.900 0.061 0.000 1.168 29 G CA 1.048 46.177 45.100 0.048 0.000 0.771 29 G HN 0.508 nan 8.290 nan 0.000 0.551 30 K N 0.027 120.465 120.400 0.063 0.000 2.057 30 K HA 0.012 4.330 4.320 -0.003 0.000 0.207 30 K C 2.528 179.159 176.600 0.052 0.000 1.049 30 K CA 1.045 57.361 56.287 0.049 0.000 0.931 30 K CB -0.233 32.292 32.500 0.042 0.000 0.714 30 K HN 0.407 nan 8.250 nan 0.000 0.440 31 I N 0.517 121.130 120.570 0.071 0.000 2.315 31 I HA -0.296 3.872 4.170 -0.003 0.000 0.248 31 I C 2.325 178.478 176.117 0.060 0.000 1.117 31 I CA 0.673 62.008 61.300 0.058 0.000 1.404 31 I CB -0.275 37.755 38.000 0.050 0.000 1.071 31 I HN 0.259 nan 8.210 nan 0.000 0.419 32 C N 0.552 119.902 119.300 0.083 0.000 2.432 32 C HA -0.122 4.336 4.460 -0.003 0.000 0.280 32 C C 2.358 177.376 174.990 0.048 0.000 1.353 32 C CA 0.526 59.588 59.018 0.072 0.000 1.766 32 C CB -1.022 26.774 27.740 0.093 0.000 1.924 32 C HN 0.510 nan 8.230 nan 0.000 0.509 33 D N 0.862 121.288 120.400 0.042 0.000 2.162 33 D HA -0.022 4.617 4.640 -0.003 0.000 0.203 33 D C 2.318 178.632 176.300 0.024 0.000 0.967 33 D CA 1.416 55.434 54.000 0.029 0.000 0.840 33 D CB -0.232 40.583 40.800 0.025 0.000 0.972 33 D HN 0.485 nan 8.370 nan 0.000 0.482 34 A N 0.812 123.648 122.820 0.026 0.000 1.930 34 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 34 A C 2.380 179.975 177.584 0.018 0.000 1.175 34 A CA 0.731 52.780 52.037 0.020 0.000 0.627 34 A CB -0.659 18.353 19.000 0.020 0.000 0.815 34 A HN 0.163 nan 8.150 nan 0.000 0.443 35 L N -1.154 120.083 121.223 0.023 0.000 2.027 35 L HA -0.152 4.186 4.340 -0.003 0.000 0.206 35 L C 2.519 179.398 176.870 0.015 0.000 1.074 35 L CA 1.159 56.011 54.840 0.019 0.000 0.745 35 L CB -0.432 41.642 42.059 0.025 0.000 0.898 35 L HN 0.456 nan 8.230 nan 0.000 0.433 36 L N 0.009 121.242 121.223 0.017 0.000 2.141 36 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 36 L C 1.906 178.782 176.870 0.010 0.000 1.094 36 L CA 1.799 56.646 54.840 0.013 0.000 0.763 36 L CB -0.564 41.504 42.059 0.014 0.000 0.908 36 L HN 0.207 nan 8.230 nan 0.000 0.437 37 D N -1.019 119.388 120.400 0.011 0.000 2.117 37 D HA -0.127 4.511 4.640 -0.003 0.000 0.198 37 D C 2.183 178.487 176.300 0.008 0.000 0.982 37 D CA 1.358 55.364 54.000 0.009 0.000 0.828 37 D CB -0.287 40.519 40.800 0.010 0.000 0.967 37 D HN 0.387 nan 8.370 nan 0.000 0.464 38 G N -0.110 108.695 108.800 0.008 0.000 2.408 38 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.217 38 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.217 38 G C 1.659 176.562 174.900 0.005 0.000 1.150 38 G CA 0.931 46.035 45.100 0.006 0.000 0.776 38 G HN 0.404 nan 8.290 nan 0.000 0.542 39 A N 0.787 123.610 122.820 0.005 0.000 1.898 39 A HA 0.058 4.376 4.320 -0.003 0.000 0.216 39 A C 2.414 179.999 177.584 0.002 0.000 1.181 39 A CA 1.391 53.429 52.037 0.002 0.000 0.620 39 A CB -0.366 18.634 19.000 0.001 0.000 0.819 39 A HN 0.310 nan 8.150 nan 0.000 0.442 40 R N -0.220 120.282 120.500 0.004 0.000 2.105 40 R HA -0.126 4.212 4.340 -0.003 0.000 0.239 40 R C 2.144 178.447 176.300 0.005 0.000 1.135 40 R CA 1.722 57.824 56.100 0.004 0.000 0.967 40 R CB -0.256 30.048 30.300 0.005 0.000 0.861 40 R HN 0.514 nan 8.270 nan 0.000 0.442 41 K N -0.022 120.381 120.400 0.005 0.000 2.103 41 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 41 K C 2.075 178.677 176.600 0.004 0.000 1.052 41 K CA 0.970 57.260 56.287 0.004 0.000 0.945 41 K CB -0.019 32.484 32.500 0.004 0.000 0.722 41 K HN -0.027 nan 8.250 nan 0.000 0.443 42 V N 1.509 121.425 119.914 0.004 0.000 2.295 42 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 42 V C 2.341 178.437 176.094 0.004 0.000 1.049 42 V CA 2.099 64.401 62.300 0.003 0.000 1.024 42 V CB -0.638 31.187 31.823 0.002 0.000 0.648 42 V HN 0.366 nan 8.190 nan 0.000 0.447 43 A N -0.108 122.715 122.820 0.004 0.000 1.908 43 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 43 A C 2.385 179.973 177.584 0.007 0.000 1.181 43 A CA 2.309 54.349 52.037 0.006 0.000 0.627 43 A CB -0.767 18.237 19.000 0.007 0.000 0.818 43 A HN 0.602 nan 8.150 nan 0.000 0.445 44 A N -0.817 122.007 122.820 0.006 0.000 1.929 44 A HA 0.204 4.522 4.320 -0.003 0.000 0.216 44 A C 2.325 179.912 177.584 0.005 0.000 1.176 44 A CA 1.690 53.730 52.037 0.006 0.000 0.628 44 A CB -1.122 17.881 19.000 0.005 0.000 0.816 44 A HN 0.731 nan 8.150 nan 0.000 0.444 45 G N -1.638 107.165 108.800 0.004 0.000 2.511 45 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.217 45 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.217 45 G C 1.201 176.103 174.900 0.003 0.000 1.133 45 G CA 1.136 46.238 45.100 0.003 0.000 0.792 45 G HN 0.494 nan 8.290 nan 0.000 0.539 46 C N 0.512 119.814 119.300 0.003 0.000 2.576 46 C HA 0.471 4.929 4.460 -0.003 0.000 0.267 46 C C 2.182 177.174 174.990 0.003 0.000 1.364 46 C CA 0.263 59.283 59.018 0.003 0.000 1.723 46 C CB -1.018 26.724 27.740 0.003 0.000 1.778 46 C HN 0.754 nan 8.230 nan 0.000 0.572 47 G N 0.332 109.134 108.800 0.004 0.000 2.175 47 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.244 47 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.244 47 G C 0.012 174.915 174.900 0.006 0.000 0.982 47 G CA -0.286 44.816 45.100 0.004 0.000 0.641 47 G HN 0.494 nan 8.290 nan 0.000 0.527 48 L N 1.335 122.563 121.223 0.008 0.000 2.270 48 L HA 0.399 4.737 4.340 -0.003 0.000 0.286 48 L C 0.971 177.849 176.870 0.012 0.000 1.059 48 L CA -0.810 54.037 54.840 0.012 0.000 0.839 48 L CB 1.052 43.120 42.059 0.016 0.000 1.221 48 L HN -0.026 nan 8.230 nan 0.000 0.431 49 D N 0.707 121.114 120.400 0.012 0.000 2.085 49 D HA -0.104 4.534 4.640 -0.003 0.000 0.199 49 D C 0.559 176.867 176.300 0.014 0.000 0.981 49 D CA 1.473 55.479 54.000 0.011 0.000 0.834 49 D CB 0.357 41.162 40.800 0.009 0.000 0.992 49 D HN 0.363 nan 8.370 nan 0.000 0.457 50 D N 0.460 120.871 120.400 0.018 0.000 2.432 50 D HA 0.177 4.815 4.640 -0.003 0.000 0.265 50 D C -2.290 174.029 176.300 0.031 0.000 1.160 50 D CA -1.431 52.582 54.000 0.021 0.000 0.911 50 D CB 0.955 41.767 40.800 0.019 0.000 1.052 50 D HN 0.053 nan 8.370 nan 0.000 0.508 51 P HA 0.226 nan 4.420 nan 0.000 0.276 51 P C -0.351 176.973 177.300 0.040 0.000 1.261 51 P CA -0.381 62.743 63.100 0.040 0.000 0.800 51 P CB 0.774 32.485 31.700 0.019 0.000 1.066 52 T N 0.542 115.124 114.554 0.048 0.000 2.723 52 T HA 0.284 4.632 4.350 -0.003 0.000 0.297 52 T C 0.076 174.759 174.700 -0.028 0.000 0.925 52 T CA -0.270 61.850 62.100 0.033 0.000 1.030 52 T CB -0.056 68.874 68.868 0.103 0.000 0.905 52 T HN 0.103 nan 8.240 nan 0.000 0.502 53 V N 5.103 125.013 119.914 -0.008 0.000 2.370 53 V HA 0.466 4.584 4.120 -0.003 0.000 0.283 53 V C -0.001 176.088 176.094 -0.008 0.000 1.023 53 V CA -0.699 61.593 62.300 -0.014 0.000 0.857 53 V CB 1.499 33.320 31.823 -0.003 0.000 0.985 53 V HN 0.629 nan 8.190 nan 0.000 0.443 54 V N 5.794 125.700 119.914 -0.015 0.000 2.604 54 V HA 0.640 4.758 4.120 -0.003 0.000 0.305 54 V C -0.196 175.899 176.094 0.002 0.000 1.043 54 V CA -0.917 61.380 62.300 -0.004 0.000 0.888 54 V CB 2.244 34.062 31.823 -0.008 0.000 0.995 54 V HN 0.758 nan 8.190 nan 0.000 0.429 55 R N 2.599 123.106 120.500 0.010 0.000 2.540 55 R HA 0.821 5.159 4.340 -0.003 0.000 0.287 55 R C -0.564 175.751 176.300 0.024 0.000 0.980 55 R CA -0.442 55.669 56.100 0.019 0.000 0.966 55 R CB 1.955 32.267 30.300 0.021 0.000 1.106 55 R HN 0.661 nan 8.270 nan 0.000 0.480 56 V N -0.944 118.991 119.914 0.036 0.000 3.158 56 V HA 0.390 4.508 4.120 -0.003 0.000 0.311 56 V C 0.711 176.848 176.094 0.071 0.000 1.181 56 V CA -0.962 61.366 62.300 0.045 0.000 1.054 56 V CB 1.561 33.408 31.823 0.040 0.000 1.085 56 V HN 0.537 nan 8.190 nan 0.000 0.446 57 L N 1.317 122.593 121.223 0.088 0.000 2.049 57 L HA 0.635 4.973 4.340 -0.003 0.000 0.203 57 L C 1.050 178.057 176.870 0.228 0.000 1.074 57 L CA 2.380 57.303 54.840 0.138 0.000 0.749 57 L CB -0.506 41.633 42.059 0.134 0.000 0.907 57 L HN 1.091 nan 8.230 nan 0.000 0.439 58 G N -3.280 105.625 108.800 0.176 0.000 2.816 58 G HA2 0.498 4.456 3.960 -0.003 0.000 0.288 58 G HA3 0.498 4.456 3.960 -0.003 0.000 0.288 58 G C 0.209 175.136 174.900 0.045 0.000 1.334 58 G CA -0.053 45.129 45.100 0.137 0.000 0.978 58 G HN 0.248 nan 8.290 nan 0.000 0.493 59 A N -0.437 122.371 122.820 -0.021 0.000 1.970 59 A HA 0.118 4.437 4.320 -0.003 0.000 0.216 59 A C 2.200 179.760 177.584 -0.041 0.000 1.170 59 A CA 1.002 53.018 52.037 -0.035 0.000 0.645 59 A CB -0.370 18.588 19.000 -0.071 0.000 0.816 59 A HN 0.488 nan 8.150 nan 0.000 0.447 60 I N 0.137 120.676 120.570 -0.053 0.000 2.335 60 I HA -0.196 3.972 4.170 -0.003 0.000 0.251 60 I C 1.795 177.901 176.117 -0.018 0.000 1.129 60 I CA 1.438 62.713 61.300 -0.043 0.000 1.402 60 I CB -1.480 36.493 38.000 -0.044 0.000 1.069 60 I HN 0.303 nan 8.210 nan 0.000 0.424 61 E N 0.712 120.911 120.200 -0.002 0.000 2.478 61 E HA -0.010 4.338 4.350 -0.003 0.000 0.198 61 E C 2.153 178.757 176.600 0.006 0.000 1.046 61 E CA 0.302 56.708 56.400 0.010 0.000 0.870 61 E CB -0.162 29.555 29.700 0.029 0.000 0.818 61 E HN 0.497 nan 8.360 nan 0.000 0.527 62 I N 0.674 121.243 120.570 -0.001 0.000 2.233 62 I HA -0.127 4.041 4.170 -0.003 0.000 0.243 62 I C -0.817 175.295 176.117 -0.008 0.000 1.093 62 I CA 0.685 61.982 61.300 -0.004 0.000 1.380 62 I CB -1.139 36.857 38.000 -0.008 0.000 1.067 62 I HN 0.071 nan 8.210 nan 0.000 0.413 63 P HA -0.175 nan 4.420 nan 0.000 0.216 63 P C 1.985 179.281 177.300 -0.006 0.000 1.150 63 P CA 1.216 64.309 63.100 -0.012 0.000 0.843 63 P CB 0.034 31.725 31.700 -0.015 0.000 0.787 64 V N -0.671 119.240 119.914 -0.004 0.000 2.548 64 V HA -0.141 3.977 4.120 -0.003 0.000 0.249 64 V C 2.124 178.220 176.094 0.003 0.000 1.055 64 V CA 1.548 63.848 62.300 0.001 0.000 1.065 64 V CB -0.654 31.171 31.823 0.002 0.000 0.681 64 V HN -0.091 nan 8.190 nan 0.000 0.462 65 V N 0.207 120.122 119.914 0.002 0.000 2.591 65 V HA -0.065 4.053 4.120 -0.003 0.000 0.249 65 V C 2.676 178.768 176.094 -0.004 0.000 1.053 65 V CA 1.579 63.881 62.300 0.002 0.000 1.068 65 V CB -0.757 31.066 31.823 0.001 0.000 0.689 65 V HN 0.588 nan 8.190 nan 0.000 0.462 66 A N -0.779 122.035 122.820 -0.009 0.000 1.969 66 A HA -0.251 4.067 4.320 -0.003 0.000 0.218 66 A C 2.225 179.809 177.584 -0.001 0.000 1.169 66 A CA 1.757 53.785 52.037 -0.014 0.000 0.635 66 A CB -0.421 18.570 19.000 -0.016 0.000 0.810 66 A HN 0.567 nan 8.150 nan 0.000 0.445 67 Q N -0.742 119.061 119.800 0.004 0.000 2.119 67 Q HA -0.222 4.116 4.340 -0.003 0.000 0.201 67 Q C 1.977 177.990 176.000 0.022 0.000 0.972 67 Q CA 1.773 57.583 55.803 0.011 0.000 0.847 67 Q CB -0.062 28.681 28.738 0.007 0.000 0.903 67 Q HN 0.674 nan 8.270 nan 0.000 0.433 68 E N 0.312 120.526 120.200 0.023 0.000 2.072 68 E HA -0.110 4.238 4.350 -0.003 0.000 0.190 68 E C 1.916 178.554 176.600 0.063 0.000 0.982 68 E CA 0.836 57.257 56.400 0.035 0.000 0.803 68 E CB -0.198 29.519 29.700 0.030 0.000 0.755 68 E HN 0.394 nan 8.360 nan 0.000 0.453 69 L N -0.008 121.249 121.223 0.056 0.000 2.131 69 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 69 L C 2.421 179.411 176.870 0.200 0.000 1.092 69 L CA 1.086 55.985 54.840 0.098 0.000 0.759 69 L CB -0.499 41.517 42.059 -0.071 0.000 0.903 69 L HN 0.203 nan 8.230 nan 0.000 0.435 70 A N 0.036 122.915 122.820 0.098 0.000 2.070 70 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 70 A C 2.269 179.905 177.584 0.086 0.000 1.159 70 A CA 1.153 53.244 52.037 0.091 0.000 0.656 70 A CB -0.466 18.561 19.000 0.045 0.000 0.800 70 A HN 0.360 nan 8.150 nan 0.000 0.453 71 R N -0.939 119.606 120.500 0.075 0.000 2.328 71 R HA 0.018 4.356 4.340 -0.003 0.000 0.207 71 R C 1.173 177.482 176.300 0.016 0.000 1.056 71 R CA 1.173 57.297 56.100 0.040 0.000 1.016 71 R CB -0.226 30.092 30.300 0.031 0.000 0.872 71 R HN 0.696 nan 8.270 nan 0.000 0.471 72 N N -0.880 117.832 118.700 0.019 0.000 2.036 72 N HA 0.022 4.761 4.740 -0.003 0.000 0.228 72 N C -0.932 174.363 175.510 -0.359 0.000 1.368 72 N CA -0.102 52.860 53.050 -0.147 0.000 0.846 72 N CB 0.653 39.026 38.487 -0.190 0.000 1.145 72 N HN 0.100 nan 8.380 nan 0.000 0.502 73 H N -0.827 118.245 119.070 0.002 0.000 2.834 73 H HA 0.303 4.857 4.556 -0.003 0.000 0.369 73 H C -0.283 175.045 175.328 0.001 0.000 1.174 73 H CA -0.618 55.431 56.048 0.002 0.000 1.165 73 H CB 1.488 31.251 29.762 0.002 0.000 1.820 73 H HN -0.061 nan 8.280 nan 0.000 0.558 74 D N 0.148 120.622 120.400 0.125 0.000 2.333 74 D HA 0.263 4.901 4.640 -0.003 0.000 0.208 74 D C 0.092 176.428 176.300 0.059 0.000 0.984 74 D CA 0.614 54.654 54.000 0.066 0.000 0.873 74 D CB 0.674 41.497 40.800 0.039 0.000 0.935 74 D HN 0.493 nan 8.370 nan 0.000 0.521 75 A N 0.111 122.974 122.820 0.072 0.000 2.589 75 A HA 0.567 4.886 4.320 -0.003 0.000 0.296 75 A C -1.335 176.252 177.584 0.006 0.000 1.062 75 A CA -0.582 51.475 52.037 0.033 0.000 0.686 75 A CB 1.700 20.713 19.000 0.021 0.000 1.282 75 A HN -0.109 nan 8.150 nan 0.000 0.404 76 V N 1.014 120.918 119.914 -0.016 0.000 2.656 76 V HA 0.611 4.729 4.120 -0.003 0.000 0.307 76 V C -0.550 175.522 176.094 -0.037 0.000 1.051 76 V CA -0.679 61.590 62.300 -0.051 0.000 0.893 76 V CB 1.754 33.544 31.823 -0.054 0.000 0.999 76 V HN 0.753 nan 8.190 nan 0.000 0.426 77 V N 3.283 123.171 119.914 -0.044 0.000 2.417 77 V HA 0.790 4.908 4.120 -0.003 0.000 0.291 77 V C 0.373 176.451 176.094 -0.027 0.000 1.024 77 V CA -0.435 61.849 62.300 -0.028 0.000 0.861 77 V CB 1.666 33.476 31.823 -0.023 0.000 0.985 77 V HN 1.033 nan 8.190 nan 0.000 0.436 78 A N 6.693 129.502 122.820 -0.018 0.000 2.288 78 A HA 0.907 5.225 4.320 -0.003 0.000 0.320 78 A C -0.855 176.726 177.584 -0.006 0.000 1.217 78 A CA -0.428 51.601 52.037 -0.014 0.000 0.840 78 A CB 0.548 19.539 19.000 -0.015 0.000 1.179 78 A HN 0.796 nan 8.150 nan 0.000 0.504 79 L N 2.201 123.426 121.223 0.002 0.000 2.408 79 L HA 0.877 5.215 4.340 -0.003 0.000 0.268 79 L C 0.426 177.312 176.870 0.026 0.000 0.986 79 L CA -0.407 54.441 54.840 0.012 0.000 0.820 79 L CB 2.544 44.612 42.059 0.014 0.000 1.303 79 L HN 0.979 nan 8.230 nan 0.000 0.411 80 G N 1.270 110.090 108.800 0.033 0.000 2.349 80 G HA2 0.575 4.533 3.960 -0.003 0.000 0.294 80 G HA3 0.575 4.533 3.960 -0.003 0.000 0.294 80 G C -2.134 172.801 174.900 0.059 0.000 1.380 80 G CA -0.489 44.644 45.100 0.056 0.000 0.811 80 G HN 0.322 nan 8.290 nan 0.000 0.519 81 V N -0.428 119.542 119.914 0.094 0.000 2.668 81 V HA 0.672 4.790 4.120 -0.003 0.000 0.304 81 V C -0.611 175.546 176.094 0.106 0.000 1.071 81 V CA -0.755 61.599 62.300 0.091 0.000 0.894 81 V CB 1.677 33.559 31.823 0.098 0.000 1.008 81 V HN 0.797 nan 8.190 nan 0.000 0.425 82 V N 5.940 125.894 119.914 0.066 0.000 2.409 82 V HA 0.531 4.649 4.120 -0.003 0.000 0.290 82 V C -0.363 175.853 176.094 0.204 0.000 1.017 82 V CA -0.254 62.090 62.300 0.072 0.000 0.841 82 V CB 1.594 33.373 31.823 -0.072 0.000 1.003 82 V HN 0.737 nan 8.190 nan 0.000 0.426 83 I N 4.186 124.886 120.570 0.216 0.000 2.377 83 I HA 0.511 4.679 4.170 -0.003 0.000 0.293 83 I C 0.600 176.864 176.117 0.246 0.000 0.987 83 I CA -0.606 60.807 61.300 0.188 0.000 1.185 83 I CB 1.444 39.471 38.000 0.046 0.000 1.341 83 I HN 0.521 nan 8.210 nan 0.000 0.455 84 R N 3.631 124.175 120.500 0.073 0.000 2.623 84 R HA 0.324 4.662 4.340 -0.003 0.000 0.271 84 R C 0.250 176.560 176.300 0.016 0.000 1.043 84 R CA 0.265 56.316 56.100 -0.081 0.000 1.083 84 R CB 0.668 30.604 30.300 -0.607 0.000 0.974 84 R HN 0.914 nan 8.270 nan 0.000 0.436 85 G N 1.234 110.077 108.800 0.072 0.000 3.039 85 G HA2 0.021 3.979 3.960 -0.003 0.000 0.159 85 G HA3 0.021 3.979 3.960 -0.003 0.000 0.159 85 G C -0.084 174.839 174.900 0.038 0.000 1.284 85 G CA -0.247 44.895 45.100 0.068 0.000 0.996 85 G HN 0.574 nan 8.290 nan 0.000 0.592 86 Q N -0.792 119.037 119.800 0.048 0.000 2.384 86 Q HA 0.214 4.553 4.340 -0.003 0.000 0.207 86 Q C 1.053 177.083 176.000 0.051 0.000 0.904 86 Q CA 0.556 56.380 55.803 0.036 0.000 0.933 86 Q CB 0.295 29.052 28.738 0.032 0.000 1.077 86 Q HN 0.646 nan 8.270 nan 0.000 0.522 87 T N -3.949 110.654 114.554 0.083 0.000 2.932 87 T HA 0.458 4.806 4.350 -0.003 0.000 0.289 87 T C -2.123 172.672 174.700 0.157 0.000 1.039 87 T CA -2.078 60.090 62.100 0.113 0.000 1.024 87 T CB 1.253 70.196 68.868 0.126 0.000 1.090 87 T HN -0.192 nan 8.240 nan 0.000 0.496 88 P HA -0.018 nan 4.420 nan 0.000 0.234 88 P C 1.011 178.424 177.300 0.189 0.000 1.162 88 P CA 0.698 63.886 63.100 0.147 0.000 0.759 88 P CB -0.304 31.505 31.700 0.182 0.000 0.813 89 H N -1.285 117.892 119.070 0.179 0.000 2.431 89 H HA -0.224 4.334 4.556 0.004 0.000 0.297 89 H C 1.690 177.086 175.328 0.113 0.000 1.115 89 H CA 1.636 57.795 56.048 0.185 0.000 1.277 89 H CB -0.692 29.140 29.762 0.116 0.000 1.372 89 H HN 0.103 nan 8.280 nan 0.000 0.516 90 F N 1.286 121.260 119.950 0.040 0.000 2.065 90 F HA -0.268 4.261 4.527 0.003 0.000 0.298 90 F C 1.943 177.648 175.800 -0.157 0.000 1.112 90 F CA 2.143 60.117 58.000 -0.043 0.000 1.212 90 F CB -0.404 38.576 39.000 -0.033 0.000 0.975 90 F HN 0.205 nan 8.300 nan 0.000 0.476 91 D N -0.649 119.622 120.400 -0.214 0.000 2.123 91 D HA -0.228 4.410 4.640 -0.003 0.000 0.196 91 D C 2.066 178.065 176.300 -0.501 0.000 0.992 91 D CA 1.915 55.650 54.000 -0.443 0.000 0.833 91 D CB -0.748 39.701 40.800 -0.585 0.000 0.954 91 D HN 0.402 nan 8.370 nan 0.000 0.455 92 Y N 0.299 120.470 120.300 -0.216 0.000 2.337 92 Y HA -0.017 4.522 4.550 -0.019 0.000 0.293 92 Y C 2.494 178.222 175.900 -0.287 0.000 1.123 92 Y CA 0.108 58.068 58.100 -0.234 0.000 1.201 92 Y CB -0.691 37.630 38.460 -0.231 0.000 1.011 92 Y HN -0.153 nan 8.280 nan 0.000 0.545 93 V N -1.652 118.109 119.914 -0.254 0.000 2.427 93 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 93 V C 2.217 178.160 176.094 -0.251 0.000 1.051 93 V CA 1.600 63.744 62.300 -0.260 0.000 1.048 93 V CB -0.910 30.744 31.823 -0.281 0.000 0.666 93 V HN 0.505 nan 8.190 nan 0.000 0.456 94 C N -0.165 118.922 119.300 -0.355 0.000 2.457 94 C HA -0.105 4.354 4.460 -0.003 0.000 0.278 94 C C 2.509 177.378 174.990 -0.202 0.000 1.309 94 C CA 0.470 59.291 59.018 -0.328 0.000 1.735 94 C CB -0.946 26.492 27.740 -0.503 0.000 1.992 94 C HN 0.572 nan 8.230 nan 0.000 0.493 95 D N 1.179 121.477 120.400 -0.171 0.000 2.097 95 D HA -0.091 4.548 4.640 -0.003 0.000 0.195 95 D C 2.327 178.587 176.300 -0.066 0.000 0.989 95 D CA 1.807 55.752 54.000 -0.091 0.000 0.827 95 D CB -0.481 40.299 40.800 -0.032 0.000 0.966 95 D HN 0.476 nan 8.370 nan 0.000 0.456 96 A N 0.530 123.309 122.820 -0.068 0.000 1.902 96 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 96 A C 2.544 180.093 177.584 -0.059 0.000 1.181 96 A CA 1.316 53.319 52.037 -0.057 0.000 0.623 96 A CB -0.721 18.242 19.000 -0.062 0.000 0.818 96 A HN 0.154 nan 8.150 nan 0.000 0.443 97 V N 0.040 119.907 119.914 -0.078 0.000 2.343 97 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 97 V C 2.737 178.798 176.094 -0.056 0.000 1.051 97 V CA 2.440 64.700 62.300 -0.068 0.000 1.036 97 V CB -1.431 30.342 31.823 -0.082 0.000 0.654 97 V HN 0.636 nan 8.190 nan 0.000 0.451 98 T N -0.563 113.953 114.554 -0.063 0.000 2.708 98 T HA -0.275 4.074 4.350 -0.003 0.000 0.266 98 T C 1.935 176.614 174.700 -0.035 0.000 1.037 98 T CA 1.751 63.822 62.100 -0.049 0.000 1.146 98 T CB -0.273 68.563 68.868 -0.054 0.000 0.865 98 T HN 0.506 nan 8.240 nan 0.000 0.435 99 Q N 0.331 120.111 119.800 -0.034 0.000 2.046 99 Q HA 0.002 4.340 4.340 -0.003 0.000 0.200 99 Q C 2.799 178.786 176.000 -0.022 0.000 0.975 99 Q CA 1.365 57.153 55.803 -0.024 0.000 0.836 99 Q CB -0.527 28.198 28.738 -0.022 0.000 0.896 99 Q HN 0.610 nan 8.270 nan 0.000 0.428 100 G N 0.883 109.668 108.800 -0.025 0.000 2.459 100 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 100 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 100 G C 1.383 176.273 174.900 -0.018 0.000 1.183 100 G CA 0.672 45.759 45.100 -0.021 0.000 0.776 100 G HN 0.183 nan 8.290 nan 0.000 0.552 101 L N 0.524 121.735 121.223 -0.021 0.000 2.083 101 L HA -0.090 4.248 4.340 -0.003 0.000 0.209 101 L C 3.189 180.051 176.870 -0.013 0.000 1.083 101 L CA 1.606 56.436 54.840 -0.017 0.000 0.752 101 L CB -0.907 41.140 42.059 -0.020 0.000 0.899 101 L HN 0.207 nan 8.230 nan 0.000 0.433 102 T N -0.992 113.553 114.554 -0.015 0.000 2.788 102 T HA -0.205 4.143 4.350 -0.003 0.000 0.268 102 T C 2.024 176.719 174.700 -0.008 0.000 1.044 102 T CA 1.118 63.212 62.100 -0.011 0.000 1.139 102 T CB -0.201 68.660 68.868 -0.013 0.000 0.867 102 T HN 0.274 nan 8.240 nan 0.000 0.454 103 R N 0.669 121.164 120.500 -0.009 0.000 2.115 103 R HA -0.000 4.338 4.340 -0.003 0.000 0.226 103 R C 2.239 178.536 176.300 -0.004 0.000 1.100 103 R CA 0.792 56.888 56.100 -0.006 0.000 0.980 103 R CB -0.310 29.985 30.300 -0.007 0.000 0.875 103 R HN 0.250 nan 8.270 nan 0.000 0.445 104 V N 1.088 120.999 119.914 -0.005 0.000 2.358 104 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 104 V C 2.447 178.541 176.094 0.001 0.000 1.047 104 V CA 2.013 64.312 62.300 -0.002 0.000 1.035 104 V CB -0.278 31.543 31.823 -0.003 0.000 0.658 104 V HN 0.548 nan 8.190 nan 0.000 0.452 105 S N 0.371 116.071 115.700 -0.001 0.000 2.370 105 S HA -0.156 4.312 4.470 -0.003 0.000 0.226 105 S C 1.932 176.534 174.600 0.003 0.000 1.033 105 S CA 1.631 59.832 58.200 0.002 0.000 1.011 105 S CB -0.593 62.606 63.200 -0.001 0.000 0.852 105 S HN 0.523 nan 8.310 nan 0.000 0.457 106 L N 0.968 122.192 121.223 0.002 0.000 2.209 106 L HA 0.030 4.368 4.340 -0.003 0.000 0.207 106 L C 2.304 179.176 176.870 0.003 0.000 1.094 106 L CA 1.065 55.907 54.840 0.002 0.000 0.790 106 L CB -0.733 41.327 42.059 0.001 0.000 0.932 106 L HN 0.209 nan 8.230 nan 0.000 0.447 107 D N 0.271 120.673 120.400 0.003 0.000 2.117 107 D HA -0.156 4.482 4.640 -0.003 0.000 0.197 107 D C 2.272 178.576 176.300 0.006 0.000 0.987 107 D CA 1.863 55.865 54.000 0.004 0.000 0.829 107 D CB 0.074 40.876 40.800 0.003 0.000 0.961 107 D HN 0.317 nan 8.370 nan 0.000 0.460 108 S N -1.380 114.325 115.700 0.008 0.000 2.524 108 S HA 0.107 4.575 4.470 -0.003 0.000 0.215 108 S C 0.606 175.214 174.600 0.013 0.000 0.986 108 S CA 0.161 58.368 58.200 0.012 0.000 0.911 108 S CB 0.318 63.528 63.200 0.016 0.000 0.805 108 S HN -0.023 nan 8.310 nan 0.000 0.501 109 S N 0.954 116.660 115.700 0.010 0.000 3.631 109 S HA -0.116 4.352 4.470 -0.003 0.000 0.366 109 S C -0.181 174.428 174.600 0.014 0.000 0.993 109 S CA 0.917 59.124 58.200 0.011 0.000 1.167 109 S CB -2.311 60.895 63.200 0.011 0.000 0.909 109 S HN 0.775 nan 8.310 nan 0.000 0.478 110 T N 2.733 117.295 114.554 0.014 0.000 2.881 110 T HA 0.532 4.880 4.350 -0.003 0.000 0.290 110 T C -2.792 171.915 174.700 0.012 0.000 1.000 110 T CA -1.369 60.741 62.100 0.017 0.000 0.978 110 T CB 2.278 71.161 68.868 0.024 0.000 0.997 110 T HN -0.050 nan 8.240 nan 0.000 0.443 111 P HA 0.281 nan 4.420 nan 0.000 0.271 111 P C -0.894 176.407 177.300 0.002 0.000 1.220 111 P CA -0.382 62.722 63.100 0.006 0.000 0.768 111 P CB 0.452 32.156 31.700 0.006 0.000 0.848 112 I N 2.540 123.108 120.570 -0.002 0.000 2.390 112 I HA 0.312 4.481 4.170 -0.003 0.000 0.283 112 I C 0.678 176.790 176.117 -0.009 0.000 1.016 112 I CA -1.289 60.006 61.300 -0.007 0.000 1.151 112 I CB 0.814 38.809 38.000 -0.009 0.000 1.293 112 I HN 0.302 nan 8.210 nan 0.000 0.458 113 A N 5.771 128.586 122.820 -0.010 0.000 2.450 113 A HA 0.203 4.522 4.320 -0.003 0.000 0.255 113 A C 0.460 178.037 177.584 -0.011 0.000 1.096 113 A CA -0.213 51.819 52.037 -0.009 0.000 0.778 113 A CB 0.023 19.018 19.000 -0.008 0.000 1.031 113 A HN 0.697 nan 8.150 nan 0.000 0.494 114 N N 2.490 121.184 118.700 -0.010 0.000 2.767 114 N HA 0.235 4.974 4.740 -0.003 0.000 0.238 114 N C 0.440 175.944 175.510 -0.009 0.000 1.083 114 N CA 0.351 53.393 53.050 -0.013 0.000 0.964 114 N CB 0.764 39.242 38.487 -0.016 0.000 1.252 114 N HN 0.691 nan 8.380 nan 0.000 0.512 115 G N 1.880 110.676 108.800 -0.007 0.000 3.959 115 G HA2 0.192 4.150 3.960 -0.003 0.000 0.298 115 G HA3 0.192 4.150 3.960 -0.003 0.000 0.298 115 G C -0.110 174.790 174.900 0.001 0.000 1.211 115 G CA -0.193 44.906 45.100 -0.002 0.000 1.001 115 G HN 0.310 nan 8.290 nan 0.000 0.561 116 V N 2.203 122.113 119.914 -0.006 0.000 2.334 116 V HA 0.278 4.396 4.120 -0.003 0.000 0.267 116 V C 0.507 176.599 176.094 -0.004 0.000 1.040 116 V CA -0.650 61.646 62.300 -0.006 0.000 0.866 116 V CB 0.949 32.758 31.823 -0.023 0.000 1.019 116 V HN 0.248 nan 8.190 nan 0.000 0.468 117 L N 4.976 126.205 121.223 0.011 0.000 2.456 117 L HA 0.411 4.749 4.340 -0.003 0.000 0.272 117 L C 0.663 177.553 176.870 0.033 0.000 1.189 117 L CA 0.223 55.075 54.840 0.020 0.000 0.846 117 L CB 0.971 43.043 42.059 0.022 0.000 1.111 117 L HN 0.795 nan 8.230 nan 0.000 0.475 118 T N -1.154 113.437 114.554 0.062 0.000 2.930 118 T HA 0.564 4.913 4.350 -0.003 0.000 0.313 118 T C -0.325 174.503 174.700 0.213 0.000 1.019 118 T CA -0.726 61.467 62.100 0.154 0.000 1.004 118 T CB 1.265 70.190 68.868 0.096 0.000 0.987 118 T HN 0.689 nan 8.240 nan 0.000 0.456 119 T N 0.745 115.420 114.554 0.202 0.000 2.916 119 T HA 0.537 4.885 4.350 -0.003 0.000 0.292 119 T C 0.559 175.232 174.700 -0.046 0.000 1.064 119 T CA -1.016 61.122 62.100 0.064 0.000 1.011 119 T CB 1.782 70.660 68.868 0.017 0.000 1.152 119 T HN 0.313 nan 8.240 nan 0.000 0.510 120 N N 0.610 119.243 118.700 -0.111 0.000 2.336 120 N HA 0.091 4.829 4.740 -0.003 0.000 0.177 120 N C 0.862 176.308 175.510 -0.107 0.000 1.018 120 N CA 1.003 53.945 53.050 -0.180 0.000 0.878 120 N CB 0.195 38.581 38.487 -0.167 0.000 0.997 120 N HN 0.919 nan 8.380 nan 0.000 0.433 121 T N -2.396 112.119 114.554 -0.065 0.000 2.942 121 T HA 0.320 4.668 4.350 -0.003 0.000 0.289 121 T C 0.844 175.520 174.700 -0.040 0.000 1.044 121 T CA -0.761 61.313 62.100 -0.043 0.000 1.023 121 T CB 2.765 71.612 68.868 -0.034 0.000 1.123 121 T HN -0.060 nan 8.240 nan 0.000 0.512 122 E N -0.122 120.056 120.200 -0.036 0.000 2.150 122 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 122 E C 1.784 178.360 176.600 -0.039 0.000 0.985 122 E CA 0.676 57.044 56.400 -0.053 0.000 0.814 122 E CB 0.063 29.744 29.700 -0.031 0.000 0.752 122 E HN 0.749 nan 8.360 nan 0.000 0.466 123 E N 0.429 120.615 120.200 -0.024 0.000 2.204 123 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 123 E C 1.822 178.412 176.600 -0.017 0.000 0.989 123 E CA 0.929 57.319 56.400 -0.017 0.000 0.824 123 E CB 0.141 29.833 29.700 -0.012 0.000 0.756 123 E HN 0.428 nan 8.360 nan 0.000 0.477 124 Q N -0.569 119.218 119.800 -0.022 0.000 2.137 124 Q HA -0.005 4.333 4.340 -0.003 0.000 0.198 124 Q C 2.084 178.075 176.000 -0.015 0.000 0.960 124 Q CA 1.045 56.837 55.803 -0.017 0.000 0.847 124 Q CB 0.024 28.750 28.738 -0.019 0.000 0.915 124 Q HN 0.226 nan 8.270 nan 0.000 0.448 125 A N 0.622 123.428 122.820 -0.024 0.000 1.969 125 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 125 A C 1.986 179.559 177.584 -0.018 0.000 1.169 125 A CA 0.841 52.863 52.037 -0.024 0.000 0.635 125 A CB -0.457 18.510 19.000 -0.055 0.000 0.810 125 A HN 0.263 nan 8.150 nan 0.000 0.445 126 L N -0.780 120.431 121.223 -0.019 0.000 2.093 126 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 126 L C 2.204 179.072 176.870 -0.003 0.000 1.085 126 L CA 1.543 56.378 54.840 -0.008 0.000 0.755 126 L CB -0.355 41.700 42.059 -0.007 0.000 0.904 126 L HN 0.316 nan 8.230 nan 0.000 0.435 127 D N 0.049 120.446 120.400 -0.005 0.000 2.269 127 D HA -0.112 4.526 4.640 -0.003 0.000 0.208 127 D C 1.840 178.140 176.300 -0.000 0.000 0.963 127 D CA 0.922 54.920 54.000 -0.002 0.000 0.864 127 D CB 0.249 41.047 40.800 -0.004 0.000 0.936 127 D HN 0.132 nan 8.370 nan 0.000 0.505 128 R N -0.858 119.643 120.500 0.000 0.000 2.432 128 R HA 0.416 4.755 4.340 -0.003 0.000 0.260 128 R C 1.352 177.655 176.300 0.005 0.000 0.935 128 R CA 0.309 56.410 56.100 0.003 0.000 1.080 128 R CB 0.833 31.136 30.300 0.004 0.000 1.155 128 R HN -0.003 nan 8.270 nan 0.000 0.531 129 A N 0.446 123.269 122.820 0.005 0.000 1.997 129 A HA 0.294 4.612 4.320 -0.003 0.000 0.212 129 A C 1.322 178.912 177.584 0.009 0.000 1.178 129 A CA 0.880 52.923 52.037 0.009 0.000 0.698 129 A CB 0.176 19.183 19.000 0.011 0.000 0.842 129 A HN 0.330 nan 8.150 nan 0.000 0.458 130 G N -0.688 108.116 108.800 0.007 0.000 2.309 130 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.183 130 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.183 130 G C -0.228 174.676 174.900 0.007 0.000 1.063 130 G CA -0.096 45.008 45.100 0.006 0.000 0.768 130 G HN 0.231 nan 8.290 nan 0.000 0.490 131 L N -0.531 120.696 121.223 0.006 0.000 2.479 131 L HA 0.344 4.682 4.340 -0.003 0.000 0.248 131 L C -0.130 176.743 176.870 0.005 0.000 1.205 131 L CA -1.333 53.511 54.840 0.007 0.000 0.817 131 L CB -0.076 41.987 42.059 0.007 0.000 1.162 131 L HN -0.087 nan 8.230 nan 0.000 0.486 132 P HA -0.130 nan 4.420 nan 0.000 0.218 132 P C 0.818 178.119 177.300 0.003 0.000 1.146 132 P CA 1.420 64.522 63.100 0.004 0.000 0.820 132 P CB 0.157 31.859 31.700 0.004 0.000 0.778 133 T N -6.681 107.875 114.554 0.003 0.000 3.145 133 T HA 0.274 4.623 4.350 -0.003 0.000 0.281 133 T C 0.598 175.299 174.700 0.001 0.000 1.003 133 T CA -0.372 61.729 62.100 0.002 0.000 0.901 133 T CB -0.311 68.558 68.868 0.002 0.000 1.112 133 T HN -0.166 nan 8.240 nan 0.000 0.535 134 S N 1.210 116.911 115.700 0.002 0.000 2.593 134 S HA 0.584 5.052 4.470 -0.003 0.000 0.269 134 S C 1.698 176.299 174.600 0.001 0.000 1.334 134 S CA -0.151 58.050 58.200 0.002 0.000 1.015 134 S CB 0.939 64.140 63.200 0.003 0.000 0.912 134 S HN 0.554 nan 8.310 nan 0.000 0.541 135 A N 1.507 124.327 122.820 0.000 0.000 1.930 135 A HA 0.086 4.404 4.320 -0.003 0.000 0.215 135 A C 0.711 178.295 177.584 0.001 0.000 1.176 135 A CA 0.921 52.959 52.037 0.000 0.000 0.632 135 A CB -0.273 18.727 19.000 -0.000 0.000 0.819 135 A HN 0.889 nan 8.150 nan 0.000 0.445 136 E N -2.151 118.050 120.200 0.002 0.000 2.454 136 E HA 0.504 4.852 4.350 -0.003 0.000 0.279 136 E C -1.931 174.671 176.600 0.003 0.000 1.029 136 E CA -0.925 55.476 56.400 0.002 0.000 0.831 136 E CB 1.033 30.734 29.700 0.002 0.000 1.405 136 E HN -0.049 nan 8.360 nan 0.000 0.463 137 D N 0.424 120.826 120.400 0.004 0.000 2.389 137 D HA 0.180 4.818 4.640 -0.003 0.000 0.256 137 D C -0.253 176.050 176.300 0.005 0.000 1.239 137 D CA -0.357 53.646 54.000 0.005 0.000 0.925 137 D CB 1.226 42.029 40.800 0.005 0.000 1.145 137 D HN 0.464 nan 8.370 nan 0.000 0.542 138 K N 1.229 121.632 120.400 0.005 0.000 2.366 138 K HA 0.038 4.356 4.320 -0.003 0.000 0.198 138 K C 1.816 178.419 176.600 0.005 0.000 1.044 138 K CA 0.440 56.730 56.287 0.005 0.000 0.973 138 K CB 0.422 32.925 32.500 0.006 0.000 0.767 138 K HN 0.393 nan 8.250 nan 0.000 0.475 139 G N 1.576 110.380 108.800 0.006 0.000 2.421 139 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.216 139 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.216 139 G C 1.617 176.519 174.900 0.004 0.000 1.171 139 G CA 0.956 46.059 45.100 0.006 0.000 0.775 139 G HN 0.324 nan 8.290 nan 0.000 0.543 140 A N 0.339 123.161 122.820 0.004 0.000 1.933 140 A HA -0.061 4.258 4.320 -0.003 0.000 0.218 140 A C 2.331 179.916 177.584 0.002 0.000 1.175 140 A CA 1.897 53.936 52.037 0.003 0.000 0.628 140 A CB -0.407 18.595 19.000 0.003 0.000 0.814 140 A HN 0.461 nan 8.150 nan 0.000 0.444 141 Q N -0.624 119.178 119.800 0.002 0.000 2.124 141 Q HA -0.095 4.243 4.340 -0.003 0.000 0.202 141 Q C 2.394 178.394 176.000 0.000 0.000 0.977 141 Q CA 1.356 57.160 55.803 0.001 0.000 0.850 141 Q CB -0.376 28.363 28.738 0.001 0.000 0.901 141 Q HN 0.696 nan 8.270 nan 0.000 0.429 142 A N 0.438 123.257 122.820 -0.000 0.000 1.898 142 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 142 A C 2.235 179.818 177.584 -0.003 0.000 1.181 142 A CA 1.757 53.793 52.037 -0.002 0.000 0.620 142 A CB -0.804 18.194 19.000 -0.003 0.000 0.819 142 A HN 0.309 nan 8.150 nan 0.000 0.442 143 T N -0.122 114.431 114.554 -0.002 0.000 2.708 143 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 143 T C 1.855 176.555 174.700 -0.001 0.000 1.037 143 T CA 1.585 63.684 62.100 -0.002 0.000 1.146 143 T CB -0.504 68.363 68.868 -0.001 0.000 0.865 143 T HN 0.145 nan 8.240 nan 0.000 0.435 144 V N 1.769 121.683 119.914 0.000 0.000 2.469 144 V HA -0.189 3.930 4.120 -0.003 0.000 0.251 144 V C 2.855 178.949 176.094 0.000 0.000 1.064 144 V CA 1.645 63.946 62.300 0.000 0.000 1.066 144 V CB -1.207 30.616 31.823 0.001 0.000 0.667 144 V HN 0.547 nan 8.190 nan 0.000 0.461 145 A N -0.142 122.678 122.820 -0.000 0.000 1.898 145 A HA -0.004 4.314 4.320 -0.003 0.000 0.216 145 A C 2.411 179.995 177.584 -0.000 0.000 1.181 145 A CA 1.820 53.856 52.037 -0.001 0.000 0.620 145 A CB -0.637 18.362 19.000 -0.001 0.000 0.819 145 A HN 0.546 nan 8.150 nan 0.000 0.442 146 A N -0.281 122.539 122.820 -0.001 0.000 1.897 146 A HA 0.051 4.370 4.320 -0.003 0.000 0.215 146 A C 2.153 179.739 177.584 0.003 0.000 1.181 146 A CA 1.344 53.381 52.037 0.000 0.000 0.620 146 A CB -0.532 18.466 19.000 -0.002 0.000 0.821 146 A HN 0.446 nan 8.150 nan 0.000 0.443 147 L N -0.878 120.347 121.223 0.003 0.000 2.056 147 L HA -0.135 4.203 4.340 -0.003 0.000 0.207 147 L C 3.074 179.945 176.870 0.002 0.000 1.078 147 L CA 0.985 55.827 54.840 0.004 0.000 0.749 147 L CB -0.535 41.526 42.059 0.003 0.000 0.901 147 L HN 0.433 nan 8.230 nan 0.000 0.433 148 A N -0.205 122.615 122.820 0.001 0.000 1.898 148 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 148 A C 2.342 179.926 177.584 -0.000 0.000 1.181 148 A CA 2.149 54.186 52.037 -0.001 0.000 0.620 148 A CB -0.808 18.192 19.000 -0.000 0.000 0.819 148 A HN 0.391 nan 8.150 nan 0.000 0.442 149 T N 0.347 114.902 114.554 0.002 0.000 2.821 149 T HA 0.057 4.405 4.350 -0.003 0.000 0.267 149 T C 2.194 176.896 174.700 0.004 0.000 1.046 149 T CA 1.297 63.399 62.100 0.003 0.000 1.139 149 T CB -0.401 68.469 68.868 0.003 0.000 0.871 149 T HN 0.565 nan 8.240 nan 0.000 0.454 150 A N 1.592 124.414 122.820 0.005 0.000 1.902 150 A HA 0.022 4.340 4.320 -0.003 0.000 0.217 150 A C 2.296 179.880 177.584 -0.001 0.000 1.181 150 A CA 1.171 53.212 52.037 0.006 0.000 0.623 150 A CB -0.882 18.124 19.000 0.010 0.000 0.818 150 A HN 0.474 nan 8.150 nan 0.000 0.443 151 L N -0.867 120.353 121.223 -0.005 0.000 2.141 151 L HA -0.140 4.198 4.340 -0.003 0.000 0.209 151 L C 2.730 179.590 176.870 -0.017 0.000 1.094 151 L CA 1.592 56.423 54.840 -0.015 0.000 0.763 151 L CB -0.823 41.227 42.059 -0.015 0.000 0.908 151 L HN 0.345 nan 8.230 nan 0.000 0.437 152 T N 0.242 114.792 114.554 -0.007 0.000 2.737 152 T HA -0.120 4.228 4.350 -0.003 0.000 0.265 152 T C 1.981 176.684 174.700 0.005 0.000 1.038 152 T CA 1.118 63.218 62.100 -0.001 0.000 1.144 152 T CB -0.196 68.674 68.868 0.003 0.000 0.866 152 T HN 0.175 nan 8.240 nan 0.000 0.434 153 L N 0.565 121.793 121.223 0.007 0.000 2.131 153 L HA -0.069 4.269 4.340 -0.003 0.000 0.210 153 L C 2.903 179.784 176.870 0.018 0.000 1.092 153 L CA 1.159 56.008 54.840 0.015 0.000 0.759 153 L CB -0.445 41.623 42.059 0.014 0.000 0.903 153 L HN 0.139 nan 8.230 nan 0.000 0.435 154 R N 0.200 120.699 120.500 -0.001 0.000 2.081 154 R HA -0.226 4.112 4.340 -0.003 0.000 0.235 154 R C 2.197 178.467 176.300 -0.049 0.000 1.131 154 R CA 1.800 57.887 56.100 -0.022 0.000 0.960 154 R CB -0.011 30.260 30.300 -0.048 0.000 0.856 154 R HN 0.245 nan 8.270 nan 0.000 0.436 155 E N 0.558 120.730 120.200 -0.047 0.000 2.072 155 E HA -0.118 4.231 4.350 -0.003 0.000 0.191 155 E C 1.997 178.673 176.600 0.128 0.000 0.985 155 E CA 1.122 57.502 56.400 -0.034 0.000 0.801 155 E CB -0.181 29.509 29.700 -0.017 0.000 0.750 155 E HN 0.348 nan 8.360 nan 0.000 0.452 156 L N -0.098 121.177 121.223 0.087 0.000 2.156 156 L HA 0.008 4.346 4.340 -0.003 0.000 0.208 156 L C 1.551 178.485 176.870 0.106 0.000 1.095 156 L CA 0.607 55.501 54.840 0.090 0.000 0.770 156 L CB -0.158 41.929 42.059 0.048 0.000 0.914 156 L HN -0.032 nan 8.230 nan 0.000 0.439 157 R N -0.079 120.494 120.500 0.122 0.000 2.574 157 R HA 0.470 4.808 4.340 -0.003 0.000 0.266 157 R C 0.195 176.600 176.300 0.175 0.000 1.157 157 R CA -0.337 55.829 56.100 0.110 0.000 1.187 157 R CB 0.336 30.682 30.300 0.077 0.000 1.179 157 R HN 0.040 nan 8.270 nan 0.000 0.600 158 A N 2.111 124.983 122.820 0.086 0.000 2.524 158 A HA 0.136 4.454 4.320 -0.003 0.000 0.250 158 A C -0.367 177.285 177.584 0.113 0.000 1.078 158 A CA 0.309 52.360 52.037 0.024 0.000 0.761 158 A CB -0.229 18.773 19.000 0.005 0.000 1.012 158 A HN 0.847 nan 8.150 nan 0.000 0.500 159 H N 0.300 119.370 119.070 0.000 0.000 3.094 159 H HA 0.545 5.099 4.556 -0.004 0.000 0.346 159 H C -0.396 174.932 175.328 0.000 0.000 1.238 159 H CA -0.226 55.822 56.048 0.000 0.000 1.209 159 H CB 0.350 30.112 29.762 0.001 0.000 1.911 159 H HN 0.688 nan 8.280 nan 0.000 0.540 160 S N 0.000 115.747 115.700 0.078 0.000 2.498 160 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 160 S CA 0.000 58.213 58.200 0.022 0.000 1.107 160 S CB 0.000 63.219 63.200 0.031 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517