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 2wu2_1_K DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYMVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL VW 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 R N 2.849 123.351 120.500 0.003 0.000 2.441 9 R HA 0.487 4.827 4.340 -0.000 0.000 0.284 9 R C -1.703 174.600 176.300 0.005 0.000 1.070 9 R CA -1.147 54.955 56.100 0.004 0.000 1.047 9 R CB 0.385 30.687 30.300 0.003 0.000 1.016 9 R HN 0.383 nan 8.270 nan 0.000 0.477 10 P HA 0.151 nan 4.420 nan 0.000 0.274 10 P C -0.908 176.396 177.300 0.006 0.000 1.246 10 P CA -0.297 62.807 63.100 0.006 0.000 0.795 10 P CB 0.866 32.569 31.700 0.005 0.000 1.006 11 V N 1.345 121.264 119.914 0.008 0.000 2.841 11 V HA 0.237 4.357 4.120 -0.000 0.000 0.310 11 V C -0.019 176.082 176.094 0.011 0.000 1.090 11 V CA -0.758 61.547 62.300 0.010 0.000 0.930 11 V CB 1.891 33.721 31.823 0.012 0.000 1.014 11 V HN 0.603 nan 8.190 nan 0.000 0.425 12 N N 3.847 122.553 118.700 0.010 0.000 2.448 12 N HA 0.268 5.008 4.740 -0.000 0.000 0.250 12 N C -0.627 174.895 175.510 0.019 0.000 1.136 12 N CA 0.000 53.057 53.050 0.011 0.000 0.953 12 N CB 0.621 39.110 38.487 0.004 0.000 1.251 12 N HN 0.519 nan 8.380 nan 0.000 0.502 13 L N 2.820 124.059 121.223 0.027 0.000 3.186 13 L HA 0.329 4.669 4.340 -0.000 0.000 0.317 13 L C -0.651 176.250 176.870 0.053 0.000 1.296 13 L CA -0.287 54.579 54.840 0.043 0.000 0.870 13 L CB 0.195 42.279 42.059 0.042 0.000 1.302 13 L HN 0.416 nan 8.230 nan 0.000 0.590 14 D N 0.391 120.818 120.400 0.045 0.000 2.422 14 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 14 D C 1.387 177.733 176.300 0.077 0.000 1.190 14 D CA -0.010 54.021 54.000 0.051 0.000 0.905 14 D CB 0.704 41.525 40.800 0.034 0.000 1.034 14 D HN 0.263 nan 8.370 nan 0.000 0.507 15 L N 2.663 123.955 121.223 0.116 0.000 2.187 15 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 15 L C 2.100 179.091 176.870 0.201 0.000 1.100 15 L CA 0.989 55.954 54.840 0.209 0.000 0.765 15 L CB -0.261 41.915 42.059 0.195 0.000 0.904 15 L HN 0.450 nan 8.230 nan 0.000 0.437 16 Q N -0.588 119.282 119.800 0.117 0.000 2.436 16 Q HA -0.114 4.226 4.340 -0.000 0.000 0.209 16 Q C 1.911 177.947 176.000 0.060 0.000 0.965 16 Q CA 1.618 57.477 55.803 0.093 0.000 0.910 16 Q CB -0.021 28.754 28.738 0.063 0.000 0.980 16 Q HN 0.635 nan 8.270 nan 0.000 0.491 17 T N -2.797 111.780 114.554 0.038 0.000 3.086 17 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 17 T C 0.585 175.253 174.700 -0.053 0.000 1.074 17 T CA -0.170 61.929 62.100 -0.001 0.000 0.988 17 T CB 0.143 69.010 68.868 -0.002 0.000 0.988 17 T HN -0.033 nan 8.240 nan 0.000 0.530 18 I N 2.407 122.918 120.570 -0.099 0.000 2.377 18 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 18 I C -0.026 175.822 176.117 -0.449 0.000 0.987 18 I CA -1.296 59.815 61.300 -0.315 0.000 1.185 18 I CB 1.352 39.075 38.000 -0.461 0.000 1.341 18 I HN -0.138 nan 8.210 nan 0.000 0.455 19 R N 5.185 125.465 120.500 -0.368 0.000 2.442 19 R HA 0.326 4.666 4.340 -0.000 0.000 0.291 19 R C -1.171 174.853 176.300 -0.460 0.000 1.069 19 R CA -0.005 55.943 56.100 -0.254 0.000 1.022 19 R CB 0.006 30.236 30.300 -0.116 0.000 0.976 19 R HN 0.304 nan 8.270 nan 0.000 0.443 20 F N 3.948 123.932 119.950 0.057 0.000 2.458 20 F HA 0.388 4.915 4.527 -0.000 0.000 0.336 20 F C -1.230 174.633 175.800 0.104 0.000 1.114 20 F CA -2.125 55.919 58.000 0.074 0.000 0.987 20 F CB 1.117 40.161 39.000 0.072 0.000 1.130 20 F HN 0.384 nan 8.300 nan 0.000 0.458 21 P HA 0.208 nan 4.420 nan 0.000 0.274 21 P C 1.150 178.617 177.300 0.278 0.000 1.256 21 P CA -0.354 62.925 63.100 0.297 0.000 0.795 21 P CB 1.312 33.261 31.700 0.414 0.000 1.038 22 I N 0.533 121.238 120.570 0.225 0.000 2.335 22 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 22 I C 1.918 178.156 176.117 0.203 0.000 1.129 22 I CA 2.265 63.695 61.300 0.217 0.000 1.402 22 I CB -0.247 37.859 38.000 0.175 0.000 1.069 22 I HN 0.498 nan 8.210 nan 0.000 0.424 23 T N -0.977 113.682 114.554 0.175 0.000 2.821 23 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 23 T C 1.944 176.746 174.700 0.171 0.000 1.046 23 T CA 0.923 63.107 62.100 0.140 0.000 1.139 23 T CB -0.693 68.282 68.868 0.179 0.000 0.871 23 T HN 0.402 nan 8.240 nan 0.000 0.454 24 A N 1.773 124.721 122.820 0.214 0.000 1.930 24 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 24 A C 2.381 180.038 177.584 0.122 0.000 1.175 24 A CA 1.077 53.221 52.037 0.180 0.000 0.627 24 A CB -0.633 18.530 19.000 0.271 0.000 0.815 24 A HN 0.467 nan 8.150 nan 0.000 0.443 25 I N 0.189 120.859 120.570 0.167 0.000 2.179 25 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 25 I C 2.963 179.229 176.117 0.248 0.000 1.088 25 I CA 1.477 62.872 61.300 0.159 0.000 1.357 25 I CB -1.734 36.383 38.000 0.194 0.000 1.051 25 I HN 0.354 nan 8.210 nan 0.000 0.409 26 A N 0.019 123.047 122.820 0.347 0.000 1.917 26 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 26 A C 2.652 180.448 177.584 0.353 0.000 1.182 26 A CA 2.417 54.702 52.037 0.413 0.000 0.633 26 A CB -0.852 18.224 19.000 0.126 0.000 0.819 26 A HN 0.425 nan 8.150 nan 0.000 0.448 27 S N -1.165 114.673 115.700 0.230 0.000 2.371 27 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 27 S C 1.830 176.554 174.600 0.206 0.000 1.029 27 S CA 1.159 59.490 58.200 0.219 0.000 0.978 27 S CB -0.341 62.954 63.200 0.158 0.000 0.833 27 S HN 0.458 nan 8.310 nan 0.000 0.466 28 I N 1.706 122.348 120.570 0.121 0.000 2.439 28 I HA 0.053 4.223 4.170 -0.000 0.000 0.251 28 I C 1.768 177.925 176.117 0.067 0.000 1.139 28 I CA 1.096 62.426 61.300 0.051 0.000 1.438 28 I CB -0.408 37.560 38.000 -0.052 0.000 1.085 28 I HN 0.299 nan 8.210 nan 0.000 0.427 29 L N -0.568 120.710 121.223 0.093 0.000 2.141 29 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 29 L C 2.599 179.560 176.870 0.152 0.000 1.094 29 L CA 1.411 56.240 54.840 -0.017 0.000 0.763 29 L CB -0.885 41.034 42.059 -0.233 0.000 0.908 29 L HN 0.398 nan 8.230 nan 0.000 0.437 30 H N 0.426 119.693 119.070 0.327 0.000 2.357 30 H HA -0.198 4.358 4.556 -0.000 0.000 0.301 30 H C 2.513 177.946 175.328 0.175 0.000 1.082 30 H CA 1.751 58.026 56.048 0.378 0.000 1.342 30 H CB 0.326 30.266 29.762 0.296 0.000 1.389 30 H HN 0.202 nan 8.280 nan 0.000 0.511 31 R N 0.447 121.006 120.500 0.099 0.000 2.081 31 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 31 R C 2.327 178.613 176.300 -0.024 0.000 1.131 31 R CA 1.497 57.591 56.100 -0.010 0.000 0.960 31 R CB -0.299 30.012 30.300 0.018 0.000 0.856 31 R HN 0.117 nan 8.270 nan 0.000 0.436 32 V N 1.092 121.003 119.914 -0.004 0.000 2.295 32 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 32 V C 2.480 178.559 176.094 -0.025 0.000 1.049 32 V CA 2.123 64.409 62.300 -0.023 0.000 1.024 32 V CB -0.465 31.331 31.823 -0.045 0.000 0.648 32 V HN 0.675 nan 8.190 nan 0.000 0.447 33 S N 0.705 116.396 115.700 -0.014 0.000 2.419 33 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 33 S C 2.034 176.626 174.600 -0.014 0.000 1.016 33 S CA 1.572 59.778 58.200 0.011 0.000 0.974 33 S CB -0.732 62.566 63.200 0.163 0.000 0.786 33 S HN 0.559 nan 8.310 nan 0.000 0.492 34 G N 1.177 109.937 108.800 -0.067 0.000 2.402 34 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 34 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 34 G C 1.441 176.354 174.900 0.021 0.000 1.162 34 G CA 0.890 45.950 45.100 -0.066 0.000 0.777 34 G HN 0.485 nan 8.290 nan 0.000 0.539 35 V N 1.302 121.231 119.914 0.025 0.000 2.295 35 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 35 V C 2.791 178.966 176.094 0.134 0.000 1.049 35 V CA 1.493 63.849 62.300 0.094 0.000 1.024 35 V CB -0.432 31.423 31.823 0.052 0.000 0.648 35 V HN 0.378 nan 8.190 nan 0.000 0.447 36 I N 0.216 120.818 120.570 0.054 0.000 2.163 36 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 36 I C 2.537 178.664 176.117 0.017 0.000 1.085 36 I CA 2.026 63.338 61.300 0.020 0.000 1.347 36 I CB -0.777 37.211 38.000 -0.019 0.000 1.044 36 I HN 0.325 nan 8.210 nan 0.000 0.408 37 T N 1.085 115.658 114.554 0.032 0.000 2.833 37 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 37 T C 1.640 176.376 174.700 0.059 0.000 1.054 37 T CA 1.301 63.417 62.100 0.028 0.000 1.135 37 T CB -0.449 68.436 68.868 0.029 0.000 0.869 37 T HN 0.336 nan 8.240 nan 0.000 0.466 38 F N 2.196 122.129 119.950 -0.028 0.000 2.126 38 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 38 F C 2.085 177.876 175.800 -0.015 0.000 1.096 38 F CA 0.837 58.824 58.000 -0.021 0.000 1.255 38 F CB -0.686 38.299 39.000 -0.024 0.000 0.997 38 F HN -0.058 nan 8.300 nan 0.000 0.479 39 V N 0.795 120.489 119.914 -0.367 0.000 2.379 39 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 39 V C 2.841 178.784 176.094 -0.251 0.000 1.044 39 V CA 1.539 63.584 62.300 -0.426 0.000 1.036 39 V CB -1.581 30.128 31.823 -0.189 0.000 0.664 39 V HN 0.506 nan 8.190 nan 0.000 0.453 40 A N 0.021 122.759 122.820 -0.137 0.000 1.948 40 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 40 A C 2.409 179.953 177.584 -0.066 0.000 1.177 40 A CA 2.163 54.152 52.037 -0.080 0.000 0.636 40 A CB -0.714 18.255 19.000 -0.053 0.000 0.815 40 A HN 0.344 nan 8.150 nan 0.000 0.449 41 V N -0.111 119.752 119.914 -0.084 0.000 2.287 41 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 41 V C 2.850 178.917 176.094 -0.045 0.000 1.053 41 V CA 2.084 64.353 62.300 -0.050 0.000 1.027 41 V CB -1.557 30.244 31.823 -0.037 0.000 0.646 41 V HN 0.623 nan 8.190 nan 0.000 0.447 42 G N 0.027 108.764 108.800 -0.105 0.000 2.491 42 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 42 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 42 G C 1.560 176.479 174.900 0.032 0.000 1.180 42 G CA 1.381 46.442 45.100 -0.065 0.000 0.774 42 G HN 0.504 nan 8.290 nan 0.000 0.562 43 I N 0.458 121.035 120.570 0.012 0.000 2.163 43 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 43 I C 2.747 178.976 176.117 0.187 0.000 1.085 43 I CA 0.799 62.169 61.300 0.116 0.000 1.347 43 I CB -0.272 37.754 38.000 0.043 0.000 1.044 43 I HN 0.129 nan 8.210 nan 0.000 0.408 44 L N 0.019 121.291 121.223 0.083 0.000 2.083 44 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 44 L C 2.534 179.436 176.870 0.053 0.000 1.083 44 L CA 1.251 56.125 54.840 0.056 0.000 0.752 44 L CB -0.482 41.590 42.059 0.021 0.000 0.899 44 L HN 0.299 nan 8.230 nan 0.000 0.433 45 L N -1.547 119.717 121.223 0.068 0.000 2.056 45 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 45 L C 2.460 179.381 176.870 0.085 0.000 1.078 45 L CA 1.295 56.171 54.840 0.060 0.000 0.749 45 L CB -0.510 41.583 42.059 0.056 0.000 0.901 45 L HN 0.420 nan 8.230 nan 0.000 0.433 46 W N 0.704 121.986 121.300 -0.029 0.000 2.355 46 W HA -0.264 4.396 4.660 -0.000 0.000 0.309 46 W C 2.237 178.745 176.519 -0.019 0.000 1.206 46 W CA 1.401 58.732 57.345 -0.024 0.000 1.284 46 W CB -0.335 29.107 29.460 -0.031 0.000 1.145 46 W HN 0.024 nan 8.180 nan 0.000 0.502 47 L N 0.632 121.712 121.223 -0.239 0.000 2.046 47 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 47 L C 2.433 179.133 176.870 -0.284 0.000 1.077 47 L CA 2.016 56.605 54.840 -0.418 0.000 0.747 47 L CB -1.467 40.497 42.059 -0.159 0.000 0.896 47 L HN 0.191 nan 8.230 nan 0.000 0.432 48 L N -0.319 120.821 121.223 -0.139 0.000 2.017 48 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 48 L C 2.368 179.182 176.870 -0.093 0.000 1.073 48 L CA 2.163 56.955 54.840 -0.080 0.000 0.745 48 L CB -1.545 40.497 42.059 -0.029 0.000 0.894 48 L HN 0.308 nan 8.230 nan 0.000 0.432 49 G N -1.842 106.893 108.800 -0.108 0.000 2.446 49 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 49 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 49 G C 1.412 176.238 174.900 -0.124 0.000 1.168 49 G CA 1.362 46.409 45.100 -0.088 0.000 0.771 49 G HN 0.459 nan 8.290 nan 0.000 0.551 50 T N 1.448 115.855 114.554 -0.245 0.000 2.746 50 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 50 T C 2.807 177.423 174.700 -0.140 0.000 1.039 50 T CA 1.917 63.871 62.100 -0.243 0.000 1.142 50 T CB -0.452 68.151 68.868 -0.442 0.000 0.866 50 T HN 0.537 nan 8.240 nan 0.000 0.444 51 S N 1.126 116.748 115.700 -0.130 0.000 2.474 51 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 51 S C 1.798 176.462 174.600 0.106 0.000 0.997 51 S CA 0.616 58.814 58.200 -0.003 0.000 0.949 51 S CB -0.527 62.669 63.200 -0.008 0.000 0.766 51 S HN 0.465 nan 8.310 nan 0.000 0.517 52 L N 1.390 122.630 121.223 0.028 0.000 2.609 52 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 52 L C 2.581 179.458 176.870 0.011 0.000 1.087 52 L CA 0.637 55.494 54.840 0.028 0.000 0.874 52 L CB -0.160 41.905 42.059 0.009 0.000 1.114 52 L HN 0.464 nan 8.230 nan 0.000 0.488 53 S N -0.535 115.165 115.700 0.000 0.000 2.402 53 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 53 S C 0.885 175.487 174.600 0.005 0.000 1.021 53 S CA 0.551 58.749 58.200 -0.003 0.000 0.974 53 S CB -0.172 63.020 63.200 -0.014 0.000 0.800 53 S HN 0.455 nan 8.310 nan 0.000 0.484 54 S N -0.623 115.087 115.700 0.017 0.000 2.636 54 S HA 0.525 4.995 4.470 -0.000 0.000 0.268 54 S C -3.025 171.600 174.600 0.042 0.000 1.159 54 S CA -1.096 57.115 58.200 0.018 0.000 0.815 54 S CB 0.929 64.137 63.200 0.014 0.000 1.130 54 S HN -0.002 nan 8.310 nan 0.000 0.471 55 P HA 0.011 nan 4.420 nan 0.000 0.218 55 P C 1.235 178.595 177.300 0.101 0.000 1.149 55 P CA 1.220 64.351 63.100 0.051 0.000 0.817 55 P CB 0.094 31.804 31.700 0.017 0.000 0.785 56 E N -0.181 120.056 120.200 0.061 0.000 2.072 56 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 56 E C 2.207 178.832 176.600 0.041 0.000 0.982 56 E CA 1.176 57.605 56.400 0.048 0.000 0.803 56 E CB -0.911 28.804 29.700 0.026 0.000 0.755 56 E HN 0.119 nan 8.360 nan 0.000 0.453 57 G N 0.554 109.376 108.800 0.036 0.000 2.440 57 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 57 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 57 G C 1.353 176.260 174.900 0.012 0.000 1.154 57 G CA 0.771 45.873 45.100 0.002 0.000 0.767 57 G HN 0.372 nan 8.290 nan 0.000 0.552 58 F N 1.518 121.433 119.950 -0.059 0.000 2.075 58 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 58 F C 2.727 178.499 175.800 -0.046 0.000 1.113 58 F CA 2.124 60.091 58.000 -0.054 0.000 1.218 58 F CB -0.179 38.798 39.000 -0.039 0.000 0.984 58 F HN 0.255 nan 8.300 nan 0.000 0.472 59 E N -0.440 119.789 120.200 0.048 0.000 2.110 59 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 59 E C 2.168 178.698 176.600 -0.117 0.000 0.988 59 E CA 1.344 57.721 56.400 -0.039 0.000 0.804 59 E CB -0.301 29.430 29.700 0.052 0.000 0.745 59 E HN 0.583 nan 8.360 nan 0.000 0.458 60 Q N 0.232 119.974 119.800 -0.096 0.000 2.119 60 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 60 Q C 2.086 177.989 176.000 -0.162 0.000 0.972 60 Q CA 1.309 57.053 55.803 -0.099 0.000 0.847 60 Q CB -0.050 28.644 28.738 -0.074 0.000 0.903 60 Q HN 0.256 nan 8.270 nan 0.000 0.433 61 A N -0.218 122.455 122.820 -0.244 0.000 1.930 61 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 61 A C 2.210 179.613 177.584 -0.301 0.000 1.175 61 A CA 1.547 53.404 52.037 -0.299 0.000 0.627 61 A CB -0.488 18.304 19.000 -0.346 0.000 0.815 61 A HN 0.392 nan 8.150 nan 0.000 0.443 62 S N 0.160 115.622 115.700 -0.397 0.000 2.368 62 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 62 S C 2.309 176.810 174.600 -0.165 0.000 1.030 62 S CA 1.212 59.218 58.200 -0.324 0.000 0.999 62 S CB -0.483 62.498 63.200 -0.365 0.000 0.844 62 S HN 0.792 nan 8.310 nan 0.000 0.459 63 A N 1.421 124.164 122.820 -0.128 0.000 1.902 63 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 63 A C 2.081 179.637 177.584 -0.047 0.000 1.181 63 A CA 1.193 53.190 52.037 -0.067 0.000 0.623 63 A CB -0.719 18.254 19.000 -0.046 0.000 0.818 63 A HN 0.478 nan 8.150 nan 0.000 0.443 64 I N -0.756 119.779 120.570 -0.058 0.000 2.179 64 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 64 I C 2.444 178.554 176.117 -0.012 0.000 1.088 64 I CA 1.188 62.480 61.300 -0.014 0.000 1.357 64 I CB -0.288 37.702 38.000 -0.017 0.000 1.051 64 I HN 0.250 nan 8.210 nan 0.000 0.409 65 M N 0.314 119.882 119.600 -0.054 0.000 2.358 65 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 65 M C 2.232 178.510 176.300 -0.036 0.000 1.064 65 M CA 1.301 56.574 55.300 -0.044 0.000 1.093 65 M CB -1.605 30.949 32.600 -0.075 0.000 1.401 65 M HN 0.322 nan 8.290 nan 0.000 0.440 66 G N -0.605 108.171 108.800 -0.039 0.000 2.484 66 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 66 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 66 G C 0.827 175.716 174.900 -0.019 0.000 1.130 66 G CA 0.458 45.535 45.100 -0.039 0.000 0.784 66 G HN 0.516 nan 8.290 nan 0.000 0.543 67 S N -0.073 115.637 115.700 0.018 0.000 2.531 67 S HA 0.195 4.665 4.470 -0.000 0.000 0.279 67 S C 1.208 175.876 174.600 0.113 0.000 1.305 67 S CA -0.616 57.622 58.200 0.063 0.000 1.058 67 S CB 0.475 63.724 63.200 0.081 0.000 0.899 67 S HN 0.317 nan 8.310 nan 0.000 0.493 68 F N 6.590 126.526 119.950 -0.025 0.000 2.095 68 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 68 F C 1.395 177.250 175.800 0.090 0.000 1.104 68 F CA 1.572 59.552 58.000 -0.034 0.000 1.232 68 F CB -1.329 37.636 39.000 -0.058 0.000 0.987 68 F HN 0.758 nan 8.300 nan 0.000 0.475 69 F N 0.961 120.722 119.950 -0.315 0.000 2.154 69 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 69 F C 2.148 177.957 175.800 0.015 0.000 1.087 69 F CA 2.018 59.829 58.000 -0.315 0.000 1.274 69 F CB -0.864 37.939 39.000 -0.329 0.000 1.009 69 F HN -0.094 nan 8.300 nan 0.000 0.485 70 V N 0.293 120.189 119.914 -0.030 0.000 2.379 70 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 70 V C 2.361 178.459 176.094 0.006 0.000 1.044 70 V CA 2.012 64.271 62.300 -0.069 0.000 1.036 70 V CB -0.682 31.154 31.823 0.022 0.000 0.664 70 V HN 0.239 nan 8.190 nan 0.000 0.453 71 K N -0.457 119.993 120.400 0.082 0.000 2.032 71 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 71 K C 2.088 178.806 176.600 0.197 0.000 1.048 71 K CA 2.089 58.442 56.287 0.109 0.000 0.927 71 K CB -0.421 32.114 32.500 0.057 0.000 0.712 71 K HN 0.431 nan 8.250 nan 0.000 0.441 72 F N 1.687 121.712 119.950 0.125 0.000 2.095 72 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 72 F C 1.953 177.850 175.800 0.161 0.000 1.104 72 F CA 1.457 59.566 58.000 0.181 0.000 1.232 72 F CB -0.145 38.958 39.000 0.172 0.000 0.987 72 F HN -0.089 nan 8.300 nan 0.000 0.475 73 I N -0.566 120.063 120.570 0.098 0.000 2.226 73 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 73 I C 2.389 178.479 176.117 -0.045 0.000 1.100 73 I CA 1.479 62.757 61.300 -0.037 0.000 1.374 73 I CB -0.402 37.489 38.000 -0.183 0.000 1.057 73 I HN 0.273 nan 8.210 nan 0.000 0.413 74 M N 0.048 119.649 119.600 0.002 0.000 2.117 74 M HA -0.248 4.232 4.480 -0.000 0.000 0.262 74 M C 2.018 178.326 176.300 0.012 0.000 1.065 74 M CA 1.809 57.115 55.300 0.010 0.000 1.114 74 M CB -0.794 31.829 32.600 0.038 0.000 1.361 74 M HN 0.395 nan 8.290 nan 0.000 0.408 75 W N 0.313 121.538 121.300 -0.126 0.000 2.358 75 W HA -0.012 4.648 4.660 0.000 0.000 0.303 75 W C 1.957 178.359 176.519 -0.194 0.000 1.208 75 W CA 2.277 59.538 57.345 -0.141 0.000 1.274 75 W CB -1.017 28.348 29.460 -0.159 0.000 1.138 75 W HN 0.275 nan 8.180 nan 0.000 0.515 76 G N 1.022 109.602 108.800 -0.366 0.000 2.446 76 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 76 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 76 G C 1.547 176.195 174.900 -0.420 0.000 1.168 76 G CA 1.562 46.317 45.100 -0.575 0.000 0.771 76 G HN 0.383 nan 8.290 nan 0.000 0.551 77 I N 0.288 120.713 120.570 -0.243 0.000 2.179 77 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 77 I C 2.714 178.727 176.117 -0.172 0.000 1.088 77 I CA 0.768 61.971 61.300 -0.161 0.000 1.357 77 I CB -0.155 37.792 38.000 -0.090 0.000 1.051 77 I HN 0.130 nan 8.210 nan 0.000 0.409 78 L N -0.306 120.798 121.223 -0.198 0.000 2.141 78 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 78 L C 2.564 179.299 176.870 -0.224 0.000 1.094 78 L CA 1.266 56.008 54.840 -0.164 0.000 0.763 78 L CB -0.790 41.202 42.059 -0.112 0.000 0.908 78 L HN 0.244 nan 8.230 nan 0.000 0.437 79 T N -0.083 114.209 114.554 -0.436 0.000 2.674 79 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 79 T C 2.053 176.630 174.700 -0.205 0.000 1.039 79 T CA 1.387 63.227 62.100 -0.434 0.000 1.150 79 T CB -0.242 68.104 68.868 -0.870 0.000 0.864 79 T HN 0.438 nan 8.240 nan 0.000 0.427 80 A N 1.453 124.145 122.820 -0.213 0.000 1.883 80 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 80 A C 2.255 179.850 177.584 0.018 0.000 1.186 80 A CA 1.565 53.556 52.037 -0.076 0.000 0.624 80 A CB -0.931 18.008 19.000 -0.100 0.000 0.822 80 A HN 0.408 nan 8.150 nan 0.000 0.444 81 L N -0.186 121.022 121.223 -0.026 0.000 2.012 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 81 L C 2.663 179.553 176.870 0.033 0.000 1.073 81 L CA 2.356 57.199 54.840 0.006 0.000 0.748 81 L CB -0.968 41.081 42.059 -0.017 0.000 0.891 81 L HN 0.357 nan 8.230 nan 0.000 0.431 82 A N -1.572 121.258 122.820 0.016 0.000 1.902 82 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 82 A C 2.314 179.943 177.584 0.074 0.000 1.181 82 A CA 1.867 53.922 52.037 0.030 0.000 0.623 82 A CB -1.208 17.799 19.000 0.011 0.000 0.818 82 A HN 0.626 nan 8.150 nan 0.000 0.443 83 Y N -0.538 119.772 120.300 0.017 0.000 2.145 83 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 83 Y C 2.393 178.390 175.900 0.162 0.000 1.145 83 Y CA 2.381 60.530 58.100 0.082 0.000 1.148 83 Y CB -0.324 38.184 38.460 0.080 0.000 0.981 83 Y HN 0.363 nan 8.280 nan 0.000 0.507 84 M N -0.335 119.420 119.600 0.258 0.000 2.082 84 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 84 M C 1.888 178.299 176.300 0.185 0.000 1.069 84 M CA 2.066 57.511 55.300 0.242 0.000 1.102 84 M CB -1.078 31.583 32.600 0.101 0.000 1.336 84 M HN 0.112 nan 8.290 nan 0.000 0.404 85 V N -0.858 119.099 119.914 0.072 0.000 2.237 85 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 85 V C 2.417 178.493 176.094 -0.029 0.000 1.046 85 V CA 1.897 64.214 62.300 0.028 0.000 1.007 85 V CB -0.998 30.833 31.823 0.014 0.000 0.638 85 V HN 0.439 nan 8.190 nan 0.000 0.445 86 V N -0.227 119.636 119.914 -0.084 0.000 2.255 86 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 86 V C 2.383 178.343 176.094 -0.225 0.000 1.051 86 V CA 2.089 64.305 62.300 -0.139 0.000 1.018 86 V CB -0.491 31.248 31.823 -0.140 0.000 0.641 86 V HN 0.410 nan 8.190 nan 0.000 0.445 87 V N 0.729 120.407 119.914 -0.394 0.000 2.667 87 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 87 V C 2.557 178.402 176.094 -0.414 0.000 1.065 87 V CA 1.710 63.702 62.300 -0.513 0.000 1.083 87 V CB -1.187 30.134 31.823 -0.836 0.000 0.692 87 V HN 0.612 nan 8.190 nan 0.000 0.468 88 G N 0.263 108.928 108.800 -0.224 0.000 2.446 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 88 G C 1.573 176.481 174.900 0.013 0.000 1.168 88 G CA 1.005 46.095 45.100 -0.016 0.000 0.771 88 G HN 0.475 nan 8.290 nan 0.000 0.551 89 I N 0.428 120.988 120.570 -0.017 0.000 2.286 89 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 89 I C 2.847 178.964 176.117 0.001 0.000 1.115 89 I CA 1.284 62.583 61.300 -0.002 0.000 1.392 89 I CB -0.238 37.745 38.000 -0.029 0.000 1.065 89 I HN 0.181 nan 8.210 nan 0.000 0.418 90 R N 0.243 120.707 120.500 -0.059 0.000 2.080 90 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 90 R C 2.587 178.869 176.300 -0.031 0.000 1.137 90 R CA 1.802 57.855 56.100 -0.078 0.000 0.943 90 R CB -0.527 29.673 30.300 -0.168 0.000 0.846 90 R HN 0.377 nan 8.270 nan 0.000 0.431 91 H N 0.568 119.586 119.070 -0.087 0.000 2.289 91 H HA -0.139 4.417 4.556 -0.000 0.000 0.296 91 H C 2.155 177.505 175.328 0.036 0.000 1.091 91 H CA 2.413 58.438 56.048 -0.039 0.000 1.274 91 H CB -0.230 29.499 29.762 -0.055 0.000 1.364 91 H HN 0.298 nan 8.280 nan 0.000 0.490 92 M N -0.512 119.228 119.600 0.233 0.000 2.279 92 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 92 M C 2.506 178.995 176.300 0.316 0.000 1.062 92 M CA 1.219 56.688 55.300 0.282 0.000 1.099 92 M CB -0.135 32.622 32.600 0.261 0.000 1.394 92 M HN 0.228 nan 8.290 nan 0.000 0.426 93 M N -0.879 118.842 119.600 0.201 0.000 2.254 93 M HA -0.139 4.341 4.480 -0.000 0.000 0.265 93 M C 2.144 178.545 176.300 0.169 0.000 1.066 93 M CA 1.395 56.834 55.300 0.230 0.000 1.123 93 M CB -0.201 32.491 32.600 0.153 0.000 1.388 93 M HN 0.306 nan 8.290 nan 0.000 0.425 94 M N 0.031 119.684 119.600 0.089 0.000 2.077 94 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 94 M C 1.548 177.872 176.300 0.041 0.000 1.070 94 M CA 1.421 56.740 55.300 0.032 0.000 1.125 94 M CB -0.608 31.964 32.600 -0.046 0.000 1.339 94 M HN 0.125 nan 8.290 nan 0.000 0.409 95 D N 0.261 120.708 120.400 0.079 0.000 2.149 95 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 95 D C 1.610 177.850 176.300 -0.100 0.000 1.001 95 D CA 1.658 55.663 54.000 0.009 0.000 0.849 95 D CB -0.379 40.445 40.800 0.040 0.000 0.939 95 D HN 0.313 nan 8.370 nan 0.000 0.449 96 F N -0.524 119.366 119.950 -0.101 0.000 2.789 96 F HA 0.222 4.749 4.527 -0.000 0.000 0.300 96 F C 1.856 177.412 175.800 -0.406 0.000 1.132 96 F CA 0.586 58.439 58.000 -0.245 0.000 1.404 96 F CB 0.465 39.292 39.000 -0.289 0.000 1.114 96 F HN 0.070 nan 8.300 nan 0.000 0.584 97 G N -0.974 107.762 108.800 -0.106 0.000 2.136 97 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.242 97 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.242 97 G C 0.613 175.457 174.900 -0.093 0.000 0.989 97 G CA 0.285 45.314 45.100 -0.119 0.000 0.682 97 G HN 0.355 nan 8.290 nan 0.000 0.522 98 Y N -0.340 120.005 120.300 0.075 0.000 2.420 98 Y HA 0.435 4.985 4.550 -0.000 0.000 0.292 98 Y C 1.850 177.755 175.900 0.008 0.000 1.119 98 Y CA 0.368 58.487 58.100 0.032 0.000 1.229 98 Y CB 0.238 38.708 38.460 0.016 0.000 1.026 98 Y HN 0.304 nan 8.280 nan 0.000 0.554 99 L N 0.482 121.791 121.223 0.143 0.000 2.329 99 L HA 0.308 4.648 4.340 -0.000 0.000 0.279 99 L C 0.115 177.003 176.870 0.029 0.000 1.014 99 L CA -0.835 54.042 54.840 0.062 0.000 0.814 99 L CB 1.887 43.961 42.059 0.025 0.000 1.257 99 L HN -0.024 nan 8.230 nan 0.000 0.424 100 E N 1.448 121.658 120.200 0.017 0.000 2.418 100 E HA -0.026 4.324 4.350 -0.000 0.000 0.261 100 E C -0.255 176.344 176.600 -0.002 0.000 1.070 100 E CA 0.275 56.679 56.400 0.008 0.000 0.931 100 E CB 0.682 30.387 29.700 0.008 0.000 0.954 100 E HN 0.527 nan 8.360 nan 0.000 0.439 101 E N 0.646 120.848 120.200 0.004 0.000 2.585 101 E HA 0.035 4.385 4.350 -0.000 0.000 0.206 101 E C -0.310 176.312 176.600 0.037 0.000 1.007 101 E CA -0.166 56.239 56.400 0.009 0.000 1.028 101 E CB 0.500 30.202 29.700 0.003 0.000 1.087 101 E HN 0.496 nan 8.360 nan 0.000 0.455 102 T N -1.940 112.637 114.554 0.040 0.000 2.802 102 T HA 0.008 4.358 4.350 -0.000 0.000 0.305 102 T C 0.828 175.602 174.700 0.122 0.000 1.053 102 T CA -0.575 61.570 62.100 0.075 0.000 1.058 102 T CB 0.702 69.603 68.868 0.054 0.000 0.988 102 T HN 0.020 nan 8.240 nan 0.000 0.539 103 F N 1.245 121.190 119.950 -0.009 0.000 2.146 103 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 103 F C 2.272 178.067 175.800 -0.008 0.000 1.096 103 F CA 1.316 59.312 58.000 -0.007 0.000 1.275 103 F CB -0.608 38.392 39.000 0.001 0.000 1.008 103 F HN 0.586 nan 8.300 nan 0.000 0.480 104 E N 0.681 120.825 120.200 -0.094 0.000 2.058 104 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 104 E C 2.440 178.942 176.600 -0.163 0.000 0.997 104 E CA 1.404 57.699 56.400 -0.175 0.000 0.801 104 E CB -1.067 28.596 29.700 -0.062 0.000 0.746 104 E HN 0.439 nan 8.360 nan 0.000 0.450 105 A N 0.886 123.652 122.820 -0.089 0.000 1.933 105 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 105 A C 2.473 179.989 177.584 -0.112 0.000 1.175 105 A CA 1.958 53.948 52.037 -0.079 0.000 0.628 105 A CB -1.000 17.976 19.000 -0.039 0.000 0.814 105 A HN 0.341 nan 8.150 nan 0.000 0.444 106 G N -0.317 108.411 108.800 -0.121 0.000 2.421 106 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.216 106 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.216 106 G C 1.702 176.483 174.900 -0.199 0.000 1.171 106 G CA 1.068 46.092 45.100 -0.127 0.000 0.775 106 G HN 0.559 nan 8.290 nan 0.000 0.543 107 K N -0.022 120.186 120.400 -0.320 0.000 2.001 107 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 107 K C 2.572 179.048 176.600 -0.207 0.000 1.048 107 K CA 1.154 57.260 56.287 -0.303 0.000 0.932 107 K CB -0.200 32.041 32.500 -0.431 0.000 0.715 107 K HN 0.202 nan 8.250 nan 0.000 0.437 108 R N 1.374 121.765 120.500 -0.181 0.000 2.096 108 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 108 R C 2.392 178.609 176.300 -0.138 0.000 1.139 108 R CA 2.405 58.426 56.100 -0.130 0.000 0.952 108 R CB -0.312 29.926 30.300 -0.103 0.000 0.854 108 R HN 0.267 nan 8.270 nan 0.000 0.436 109 S N -0.136 115.474 115.700 -0.150 0.000 2.383 109 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 109 S C 2.206 176.666 174.600 -0.234 0.000 1.026 109 S CA 0.738 58.843 58.200 -0.159 0.000 0.981 109 S CB -0.373 62.744 63.200 -0.138 0.000 0.818 109 S HN 0.489 nan 8.310 nan 0.000 0.472 110 A N 2.734 125.382 122.820 -0.287 0.000 1.865 110 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 110 A C 2.265 179.436 177.584 -0.689 0.000 1.191 110 A CA 1.743 53.487 52.037 -0.489 0.000 0.623 110 A CB -0.762 17.998 19.000 -0.400 0.000 0.826 110 A HN 0.597 nan 8.150 nan 0.000 0.444 111 K N -0.553 119.628 120.400 -0.365 0.000 2.044 111 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 111 K C 1.846 178.386 176.600 -0.100 0.000 1.049 111 K CA 1.822 58.020 56.287 -0.148 0.000 0.927 111 K CB -0.486 31.996 32.500 -0.030 0.000 0.713 111 K HN 0.567 nan 8.250 nan 0.000 0.443 112 I N 0.902 121.398 120.570 -0.124 0.000 2.286 112 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 112 I C 2.259 178.328 176.117 -0.079 0.000 1.115 112 I CA 0.994 62.250 61.300 -0.073 0.000 1.392 112 I CB -0.202 37.751 38.000 -0.077 0.000 1.065 112 I HN 0.065 nan 8.210 nan 0.000 0.418 113 S N 0.648 116.239 115.700 -0.181 0.000 2.383 113 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 113 S C 1.818 176.416 174.600 -0.004 0.000 1.030 113 S CA 1.349 59.441 58.200 -0.179 0.000 1.002 113 S CB -0.336 62.661 63.200 -0.338 0.000 0.829 113 S HN 0.252 nan 8.310 nan 0.000 0.467 114 F N 1.582 121.566 119.950 0.056 0.000 2.075 114 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 114 F C 2.500 178.345 175.800 0.076 0.000 1.113 114 F CA 0.027 58.093 58.000 0.110 0.000 1.218 114 F CB -1.519 37.542 39.000 0.101 0.000 0.984 114 F HN 0.000 nan 8.300 nan 0.000 0.472 115 V N 0.649 120.702 119.914 0.232 0.000 2.287 115 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 115 V C 2.431 178.586 176.094 0.101 0.000 1.053 115 V CA 1.951 64.334 62.300 0.137 0.000 1.027 115 V CB -0.784 31.090 31.823 0.086 0.000 0.646 115 V HN 0.276 nan 8.190 nan 0.000 0.447 116 I N -0.110 120.502 120.570 0.069 0.000 2.286 116 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 116 I C 2.524 178.680 176.117 0.066 0.000 1.115 116 I CA 1.794 63.120 61.300 0.043 0.000 1.392 116 I CB -0.688 37.313 38.000 0.002 0.000 1.065 116 I HN 0.316 nan 8.210 nan 0.000 0.418 117 T N 0.439 115.057 114.554 0.108 0.000 2.708 117 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 117 T C 2.049 176.826 174.700 0.130 0.000 1.037 117 T CA 1.356 63.541 62.100 0.141 0.000 1.146 117 T CB -0.277 68.759 68.868 0.281 0.000 0.865 117 T HN 0.103 nan 8.240 nan 0.000 0.435 118 V N 1.343 121.345 119.914 0.147 0.000 2.332 118 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 118 V C 2.666 178.831 176.094 0.117 0.000 1.055 118 V CA 1.328 63.709 62.300 0.135 0.000 1.038 118 V CB -0.791 31.109 31.823 0.128 0.000 0.651 118 V HN 0.310 nan 8.190 nan 0.000 0.450 119 V N -0.240 119.729 119.914 0.093 0.000 2.332 119 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 119 V C 2.282 178.421 176.094 0.075 0.000 1.055 119 V CA 2.088 64.432 62.300 0.074 0.000 1.038 119 V CB -0.527 31.328 31.823 0.053 0.000 0.651 119 V HN 0.456 nan 8.190 nan 0.000 0.450 120 L N -0.458 120.805 121.223 0.068 0.000 2.141 120 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 120 L C 2.664 179.577 176.870 0.071 0.000 1.094 120 L CA 1.501 56.375 54.840 0.057 0.000 0.763 120 L CB -0.543 41.538 42.059 0.037 0.000 0.908 120 L HN 0.350 nan 8.230 nan 0.000 0.437 121 S N 0.182 115.937 115.700 0.091 0.000 2.368 121 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 121 S C 1.979 176.767 174.600 0.313 0.000 1.029 121 S CA 1.089 59.369 58.200 0.134 0.000 0.988 121 S CB -0.121 63.172 63.200 0.155 0.000 0.838 121 S HN 0.299 nan 8.310 nan 0.000 0.462 122 L N 0.973 122.336 121.223 0.233 0.000 2.046 122 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 122 L C 2.454 179.418 176.870 0.156 0.000 1.077 122 L CA 1.004 55.959 54.840 0.192 0.000 0.747 122 L CB -0.586 41.543 42.059 0.117 0.000 0.896 122 L HN 0.325 nan 8.230 nan 0.000 0.432 123 L N -0.208 121.087 121.223 0.121 0.000 2.046 123 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 123 L C 2.934 179.875 176.870 0.117 0.000 1.077 123 L CA 1.180 56.077 54.840 0.095 0.000 0.747 123 L CB -0.719 41.379 42.059 0.066 0.000 0.896 123 L HN 0.272 nan 8.230 nan 0.000 0.432 124 A N 0.376 123.279 122.820 0.138 0.000 1.908 124 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 124 A C 2.398 180.135 177.584 0.255 0.000 1.181 124 A CA 1.856 53.987 52.037 0.158 0.000 0.627 124 A CB -1.317 17.744 19.000 0.101 0.000 0.818 124 A HN 0.458 nan 8.150 nan 0.000 0.445 125 G N -0.496 108.518 108.800 0.357 0.000 2.476 125 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 125 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 125 G C 1.530 176.569 174.900 0.232 0.000 1.164 125 G CA 1.424 46.707 45.100 0.305 0.000 0.768 125 G HN 0.360 nan 8.290 nan 0.000 0.560 126 V N 0.715 120.727 119.914 0.164 0.000 2.407 126 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 126 V C 2.748 178.928 176.094 0.143 0.000 1.055 126 V CA 1.398 63.773 62.300 0.125 0.000 1.049 126 V CB -0.377 31.486 31.823 0.067 0.000 0.662 126 V HN 0.360 nan 8.190 nan 0.000 0.455 127 L N -0.526 120.776 121.223 0.132 0.000 2.046 127 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 127 L C 2.364 179.312 176.870 0.130 0.000 1.077 127 L CA 1.542 56.451 54.840 0.114 0.000 0.747 127 L CB -0.085 42.031 42.059 0.093 0.000 0.896 127 L HN 0.207 nan 8.230 nan 0.000 0.432 128 V N -1.705 118.305 119.914 0.160 0.000 2.535 128 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 128 V C 1.182 177.368 176.094 0.153 0.000 1.045 128 V CA 0.450 62.835 62.300 0.142 0.000 1.058 128 V CB -0.329 31.587 31.823 0.156 0.000 0.689 128 V HN 0.421 nan 8.190 nan 0.000 0.461 129 W N 0.000 121.324 121.300 0.040 0.000 2.388 129 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 129 W CA 0.000 57.355 57.345 0.018 0.000 1.226 129 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535