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 2w9l_1_V DATA FIRST_RESID 17 DATA SEQUENCE ARSLSITTPE EMIEKAKGET AYLPcKFTLS PEDQGPLDIE WLISPADNQK DATA SEQUENCE VDQVIILYSG DKIYDDYYPD LKGRVHFTSN DLKSGDASIN VTNLQLSDIG DATA SEQUENCE TYQcKVKKAP GVANKKIHLV V 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.590 177.584 0.010 0.000 1.274 17 A CA 0.000 52.041 52.037 0.007 0.000 0.836 17 A CB 0.000 19.007 19.000 0.012 0.000 0.831 18 R N 0.010 120.518 120.500 0.012 0.000 2.119 18 R HA 0.310 4.650 4.340 -0.000 0.000 0.202 18 R C 1.001 177.309 176.300 0.013 0.000 1.114 18 R CA 1.630 57.737 56.100 0.011 0.000 1.089 18 R CB -0.617 29.688 30.300 0.009 0.000 1.000 18 R HN 1.081 nan 8.270 nan 0.000 0.487 19 S N -0.433 115.277 115.700 0.017 0.000 2.851 19 S HA 0.453 4.923 4.470 -0.000 0.000 0.313 19 S C -0.460 174.159 174.600 0.032 0.000 1.163 19 S CA -0.874 57.338 58.200 0.019 0.000 0.850 19 S CB 1.024 64.231 63.200 0.012 0.000 1.245 19 S HN 0.120 nan 8.310 nan 0.000 0.558 20 L N 2.665 123.907 121.223 0.033 0.000 2.369 20 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 20 L C -0.362 176.532 176.870 0.040 0.000 1.108 20 L CA 0.405 55.276 54.840 0.052 0.000 0.852 20 L CB 0.531 42.610 42.059 0.033 0.000 1.169 20 L HN 0.990 nan 8.230 nan 0.000 0.452 21 S N 4.926 120.667 115.700 0.068 0.000 2.550 21 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 21 S C -0.767 173.885 174.600 0.087 0.000 1.145 21 S CA -0.979 57.251 58.200 0.050 0.000 0.852 21 S CB 1.310 64.528 63.200 0.030 0.000 1.119 21 S HN 0.473 nan 8.310 nan 0.000 0.465 22 I N 2.456 123.063 120.570 0.060 0.000 2.488 22 I HA 0.427 4.597 4.170 -0.000 0.000 0.299 22 I C 0.790 176.939 176.117 0.052 0.000 0.984 22 I CA -0.582 60.765 61.300 0.078 0.000 1.250 22 I CB 2.097 40.115 38.000 0.031 0.000 1.389 22 I HN 0.902 nan 8.210 nan 0.000 0.488 23 T N -0.166 114.422 114.554 0.057 0.000 2.909 23 T HA 0.289 4.639 4.350 -0.000 0.000 0.286 23 T C 0.352 175.075 174.700 0.038 0.000 1.002 23 T CA -0.250 61.873 62.100 0.039 0.000 1.074 23 T CB 1.116 70.004 68.868 0.034 0.000 0.984 23 T HN 0.912 nan 8.240 nan 0.000 0.495 24 T N 0.398 114.971 114.554 0.031 0.000 3.044 24 T HA -0.081 4.269 4.350 -0.000 0.000 0.450 24 T C -1.763 172.956 174.700 0.032 0.000 0.774 24 T CA 0.125 62.244 62.100 0.031 0.000 2.290 24 T CB -2.133 66.755 68.868 0.034 0.000 1.648 24 T HN 0.619 nan 8.240 nan 0.000 0.569 25 P HA 0.084 nan 4.420 nan 0.000 0.231 25 P C 0.461 177.779 177.300 0.030 0.000 1.158 25 P CA 1.149 64.260 63.100 0.018 0.000 0.763 25 P CB 0.304 32.010 31.700 0.010 0.000 0.805 26 E N -0.465 119.763 120.200 0.046 0.000 2.343 26 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 26 E C -1.040 175.606 176.600 0.078 0.000 0.910 26 E CA -0.567 55.880 56.400 0.078 0.000 0.757 26 E CB 1.856 31.607 29.700 0.086 0.000 1.218 26 E HN -0.107 nan 8.360 nan 0.000 0.435 27 E N 2.465 122.730 120.200 0.110 0.000 2.429 27 E HA 0.408 4.758 4.350 -0.000 0.000 0.276 27 E C -1.180 175.492 176.600 0.120 0.000 0.953 27 E CA -0.880 55.572 56.400 0.087 0.000 0.787 27 E CB 2.001 31.741 29.700 0.065 0.000 1.307 27 E HN 0.313 nan 8.360 nan 0.000 0.458 28 M N 2.136 121.781 119.600 0.074 0.000 2.488 28 M HA 0.362 4.842 4.480 -0.000 0.000 0.204 28 M C -0.988 175.345 176.300 0.055 0.000 0.969 28 M CA -0.006 55.338 55.300 0.074 0.000 0.720 28 M CB 0.570 33.180 32.600 0.016 0.000 1.427 28 M HN 0.259 nan 8.290 nan 0.000 0.427 29 I N 1.421 122.023 120.570 0.054 0.000 2.556 29 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 29 I C 0.306 176.436 176.117 0.022 0.000 1.114 29 I CA 0.352 61.667 61.300 0.025 0.000 1.418 29 I CB 0.553 38.549 38.000 -0.006 0.000 1.394 29 I HN 0.490 nan 8.210 nan 0.000 0.552 30 E N 7.082 127.292 120.200 0.016 0.000 2.210 30 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 30 E C -0.980 175.624 176.600 0.007 0.000 0.883 30 E CA -0.908 55.501 56.400 0.015 0.000 0.761 30 E CB 2.499 32.209 29.700 0.017 0.000 1.156 30 E HN 0.409 nan 8.360 nan 0.000 0.412 31 K N 0.610 121.012 120.400 0.003 0.000 2.495 31 K HA 0.705 5.025 4.320 -0.000 0.000 0.268 31 K C -1.139 175.462 176.600 0.002 0.000 1.008 31 K CA -0.904 55.382 56.287 -0.001 0.000 0.882 31 K CB 2.282 34.774 32.500 -0.014 0.000 1.443 31 K HN 0.518 nan 8.250 nan 0.000 0.447 32 A N 1.093 123.913 122.820 0.001 0.000 2.320 32 A HA 0.401 4.721 4.320 -0.000 0.000 0.334 32 A C -0.211 177.375 177.584 0.003 0.000 1.147 32 A CA -0.521 51.518 52.037 0.004 0.000 0.820 32 A CB 0.919 19.921 19.000 0.004 0.000 1.218 32 A HN 0.560 nan 8.150 nan 0.000 0.482 33 K N 0.298 120.702 120.400 0.007 0.000 2.485 33 K HA 0.263 4.583 4.320 -0.000 0.000 0.277 33 K C 1.078 177.681 176.600 0.005 0.000 0.990 33 K CA 1.449 57.741 56.287 0.008 0.000 0.994 33 K CB 0.154 32.661 32.500 0.012 0.000 0.906 33 K HN 1.832 nan 8.250 nan 0.000 0.488 34 G N 2.909 111.712 108.800 0.005 0.000 2.383 34 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.229 34 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.229 34 G C 0.109 175.010 174.900 0.001 0.000 1.089 34 G CA 0.354 45.456 45.100 0.004 0.000 0.640 34 G HN 0.684 nan 8.290 nan 0.000 0.510 35 E N 1.121 121.320 120.200 -0.002 0.000 2.416 35 E HA 0.456 4.806 4.350 -0.000 0.000 0.254 35 E C 0.497 177.090 176.600 -0.012 0.000 1.241 35 E CA 0.734 57.130 56.400 -0.006 0.000 0.969 35 E CB 0.308 30.004 29.700 -0.007 0.000 0.999 35 E HN 0.442 nan 8.360 nan 0.000 0.481 36 T N -1.061 113.486 114.554 -0.013 0.000 2.874 36 T HA 0.598 4.948 4.350 -0.000 0.000 0.321 36 T C -0.280 174.405 174.700 -0.026 0.000 1.075 36 T CA -1.046 61.042 62.100 -0.019 0.000 0.966 36 T CB 1.061 69.927 68.868 -0.004 0.000 1.001 36 T HN 0.473 nan 8.240 nan 0.000 0.476 37 A N 3.493 126.277 122.820 -0.061 0.000 2.450 37 A HA 0.479 4.799 4.320 -0.000 0.000 0.255 37 A C -0.596 176.953 177.584 -0.059 0.000 1.096 37 A CA -0.534 51.457 52.037 -0.078 0.000 0.778 37 A CB -0.051 18.853 19.000 -0.160 0.000 1.031 37 A HN 0.900 nan 8.150 nan 0.000 0.494 38 Y N 3.467 123.675 120.300 -0.152 0.000 2.369 38 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 38 Y C -0.804 175.009 175.900 -0.145 0.000 0.961 38 Y CA -0.961 57.049 58.100 -0.151 0.000 1.186 38 Y CB 0.817 39.222 38.460 -0.093 0.000 1.139 38 Y HN 0.514 nan 8.280 nan 0.000 0.494 39 L N 9.999 130.834 121.223 -0.647 0.000 2.283 39 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 39 L C -2.363 174.176 176.870 -0.552 0.000 1.033 39 L CA -1.921 52.596 54.840 -0.538 0.000 0.848 39 L CB 1.056 42.769 42.059 -0.576 0.000 1.226 39 L HN 0.490 nan 8.230 nan 0.000 0.429 40 P HA 0.172 nan 4.420 nan 0.000 0.284 40 P C -0.801 176.553 177.300 0.090 0.000 1.258 40 P CA -0.601 62.341 63.100 -0.263 0.000 0.824 40 P CB 2.173 33.765 31.700 -0.180 0.000 1.038 41 c N 2.908 121.606 118.600 0.163 0.000 3.238 41 c HA 0.337 4.907 4.570 -0.000 0.000 0.308 41 c C -0.791 173.440 174.090 0.235 0.000 0.971 41 c CA -0.560 55.883 56.329 0.189 0.000 1.207 41 c CB -1.038 41.599 42.510 0.211 0.000 1.696 41 c HN 0.439 nan 8.230 nan 0.000 0.609 42 K N 3.150 123.649 120.400 0.165 0.000 2.211 42 K HA 0.772 5.092 4.320 -0.000 0.000 0.275 42 K C -0.390 176.302 176.600 0.154 0.000 1.024 42 K CA 0.008 56.364 56.287 0.116 0.000 0.887 42 K CB 0.635 33.157 32.500 0.037 0.000 1.084 42 K HN 0.589 nan 8.250 nan 0.000 0.463 43 F N -1.293 118.650 119.950 -0.011 0.000 2.593 43 F HA 0.735 5.262 4.527 -0.000 0.000 0.320 43 F C -0.451 175.338 175.800 -0.017 0.000 1.060 43 F CA -0.982 57.005 58.000 -0.021 0.000 0.940 43 F CB 1.572 40.550 39.000 -0.037 0.000 1.268 43 F HN 0.245 nan 8.300 nan 0.000 0.475 44 T N 2.416 117.036 114.554 0.110 0.000 2.908 44 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 44 T C -0.552 174.219 174.700 0.119 0.000 1.034 44 T CA -0.767 61.349 62.100 0.027 0.000 1.010 44 T CB 1.926 70.799 68.868 0.008 0.000 1.068 44 T HN 0.626 nan 8.240 nan 0.000 0.481 45 L N 1.576 122.844 121.223 0.075 0.000 2.313 45 L HA 0.782 5.122 4.340 -0.000 0.000 0.268 45 L C 0.525 177.422 176.870 0.044 0.000 1.010 45 L CA -1.051 53.841 54.840 0.087 0.000 0.814 45 L CB 1.952 44.070 42.059 0.097 0.000 1.304 45 L HN 0.825 nan 8.230 nan 0.000 0.441 46 S N -0.500 115.224 115.700 0.040 0.000 2.704 46 S HA 0.552 5.022 4.470 -0.000 0.000 0.305 46 S C -2.250 172.363 174.600 0.023 0.000 1.107 46 S CA -1.311 56.904 58.200 0.025 0.000 0.993 46 S CB 1.875 65.087 63.200 0.021 0.000 1.110 46 S HN 0.393 nan 8.310 nan 0.000 0.534 47 P HA -0.050 nan 4.420 nan 0.000 0.221 47 P C 1.192 178.502 177.300 0.016 0.000 1.150 47 P CA 0.976 64.085 63.100 0.015 0.000 0.800 47 P CB -0.102 31.605 31.700 0.010 0.000 0.787 48 E N -0.315 119.894 120.200 0.015 0.000 2.427 48 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 48 E C -0.205 176.405 176.600 0.016 0.000 1.028 48 E CA 0.458 56.865 56.400 0.013 0.000 0.864 48 E CB -0.667 29.039 29.700 0.010 0.000 0.813 48 E HN 0.173 nan 8.360 nan 0.000 0.514 49 D N 2.485 122.898 120.400 0.022 0.000 2.498 49 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 49 D C 0.506 176.823 176.300 0.028 0.000 1.188 49 D CA 0.201 54.217 54.000 0.026 0.000 1.028 49 D CB 0.884 41.708 40.800 0.038 0.000 1.087 49 D HN 0.242 nan 8.370 nan 0.000 0.510 50 Q N 0.309 120.122 119.800 0.021 0.000 2.384 50 Q HA 0.107 4.447 4.340 -0.000 0.000 0.207 50 Q C 1.177 177.190 176.000 0.022 0.000 0.904 50 Q CA -0.073 55.743 55.803 0.022 0.000 0.933 50 Q CB 0.886 29.633 28.738 0.016 0.000 1.077 50 Q HN 0.338 nan 8.270 nan 0.000 0.522 51 G N 3.028 111.840 108.800 0.020 0.000 2.684 51 G HA2 0.188 4.148 3.960 -0.000 0.000 0.255 51 G HA3 0.188 4.148 3.960 -0.000 0.000 0.255 51 G C -2.369 172.548 174.900 0.029 0.000 1.219 51 G CA -0.696 44.415 45.100 0.019 0.000 0.901 51 G HN -0.011 nan 8.290 nan 0.000 0.548 52 P HA 0.121 nan 4.420 nan 0.000 0.271 52 P C -0.276 177.056 177.300 0.052 0.000 1.216 52 P CA -0.547 62.578 63.100 0.042 0.000 0.771 52 P CB 1.257 32.976 31.700 0.032 0.000 0.864 53 L N 3.248 124.523 121.223 0.088 0.000 2.455 53 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 53 L C 0.086 177.033 176.870 0.128 0.000 1.174 53 L CA 1.044 55.947 54.840 0.106 0.000 0.869 53 L CB -0.452 41.712 42.059 0.175 0.000 1.130 53 L HN 0.301 nan 8.230 nan 0.000 0.474 54 D N 5.661 126.098 120.400 0.061 0.000 2.364 54 D HA 0.308 4.948 4.640 -0.000 0.000 0.251 54 D C -0.985 175.324 176.300 0.015 0.000 1.282 54 D CA -0.186 53.850 54.000 0.060 0.000 0.927 54 D CB 0.272 41.082 40.800 0.017 0.000 1.267 54 D HN 0.407 nan 8.370 nan 0.000 0.531 55 I N 2.335 122.962 120.570 0.096 0.000 2.460 55 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 55 I C 0.203 176.403 176.117 0.137 0.000 0.989 55 I CA -0.825 60.499 61.300 0.040 0.000 1.173 55 I CB 1.893 39.928 38.000 0.059 0.000 1.338 55 I HN 0.286 nan 8.210 nan 0.000 0.456 56 E N 3.953 124.171 120.200 0.029 0.000 2.366 56 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 56 E C -2.203 174.375 176.600 -0.037 0.000 0.923 56 E CA -0.931 55.526 56.400 0.095 0.000 0.761 56 E CB 1.442 31.169 29.700 0.046 0.000 1.231 56 E HN 0.406 nan 8.360 nan 0.000 0.443 57 W N 2.648 123.976 121.300 0.047 0.000 2.433 57 W HA 0.496 5.156 4.660 -0.000 0.000 0.315 57 W C -0.654 175.840 176.519 -0.041 0.000 1.087 57 W CA -0.479 56.865 57.345 -0.002 0.000 1.205 57 W CB 1.302 30.750 29.460 -0.021 0.000 1.288 57 W HN 0.379 nan 8.180 nan 0.000 0.504 58 L N 4.836 126.145 121.223 0.143 0.000 2.322 58 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 58 L C -0.481 176.341 176.870 -0.079 0.000 1.012 58 L CA -1.243 53.602 54.840 0.008 0.000 0.815 58 L CB 1.868 43.899 42.059 -0.046 0.000 1.295 58 L HN 0.338 nan 8.230 nan 0.000 0.438 59 I N 0.412 120.825 120.570 -0.261 0.000 2.436 59 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 59 I C -0.713 175.181 176.117 -0.371 0.000 1.010 59 I CA -0.007 60.964 61.300 -0.549 0.000 1.098 59 I CB 1.738 39.197 38.000 -0.902 0.000 1.266 59 I HN 0.509 nan 8.210 nan 0.000 0.434 60 S N 9.309 124.805 115.700 -0.340 0.000 2.567 60 S HA 0.393 4.863 4.470 -0.000 0.000 0.262 60 S C -2.433 172.057 174.600 -0.185 0.000 1.237 60 S CA -1.152 56.932 58.200 -0.194 0.000 1.093 60 S CB 0.502 63.622 63.200 -0.133 0.000 1.095 60 S HN 0.478 nan 8.310 nan 0.000 0.489 61 P HA 0.188 nan 4.420 nan 0.000 0.271 61 P C 0.530 177.817 177.300 -0.022 0.000 1.216 61 P CA -0.202 62.850 63.100 -0.081 0.000 0.776 61 P CB 1.002 32.706 31.700 0.007 0.000 0.881 62 A N 3.824 126.645 122.820 0.002 0.000 1.873 62 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 62 A C 1.727 179.325 177.584 0.024 0.000 1.186 62 A CA 1.872 53.922 52.037 0.022 0.000 0.616 62 A CB -1.236 17.788 19.000 0.039 0.000 0.823 62 A HN 0.633 nan 8.150 nan 0.000 0.442 63 D N -0.109 120.309 120.400 0.031 0.000 2.264 63 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 63 D C 0.625 176.941 176.300 0.027 0.000 0.966 63 D CA 0.482 54.500 54.000 0.030 0.000 0.864 63 D CB -0.684 40.137 40.800 0.036 0.000 0.933 63 D HN 0.555 nan 8.370 nan 0.000 0.499 64 N N 0.122 118.840 118.700 0.030 0.000 2.476 64 N HA 0.048 4.788 4.740 -0.000 0.000 0.275 64 N C 1.374 176.895 175.510 0.019 0.000 1.190 64 N CA -0.363 52.704 53.050 0.028 0.000 0.977 64 N CB 1.326 39.840 38.487 0.045 0.000 1.200 64 N HN 0.142 nan 8.380 nan 0.000 0.515 65 Q N 1.373 121.182 119.800 0.015 0.000 2.096 65 Q HA -0.063 4.277 4.340 -0.000 0.000 0.197 65 Q C 0.176 176.182 176.000 0.010 0.000 0.964 65 Q CA 0.848 56.657 55.803 0.010 0.000 0.838 65 Q CB -0.018 28.724 28.738 0.007 0.000 0.906 65 Q HN 0.446 nan 8.270 nan 0.000 0.444 66 K N 0.725 121.134 120.400 0.015 0.000 2.132 66 K HA 0.422 4.742 4.320 -0.000 0.000 0.240 66 K C -0.656 175.950 176.600 0.009 0.000 1.036 66 K CA -0.436 55.860 56.287 0.014 0.000 0.888 66 K CB 1.474 33.987 32.500 0.023 0.000 1.071 66 K HN 0.060 nan 8.250 nan 0.000 0.502 67 V N 0.410 120.325 119.914 0.001 0.000 3.048 67 V HA 0.156 4.276 4.120 -0.000 0.000 0.303 67 V C -1.758 174.320 176.094 -0.026 0.000 1.214 67 V CA -0.376 61.913 62.300 -0.020 0.000 0.984 67 V CB 1.627 33.437 31.823 -0.021 0.000 1.054 67 V HN 0.998 nan 8.190 nan 0.000 0.430 68 D N 2.442 122.811 120.400 -0.051 0.000 2.775 68 D HA -0.110 4.529 4.640 -0.000 0.000 0.235 68 D C -0.100 176.179 176.300 -0.036 0.000 1.120 68 D CA 0.883 54.850 54.000 -0.054 0.000 0.708 68 D CB -0.761 40.013 40.800 -0.044 0.000 1.084 68 D HN 0.618 nan 8.370 nan 0.000 0.434 69 Q N -0.023 119.762 119.800 -0.025 0.000 2.267 69 Q HA 0.412 4.752 4.340 -0.000 0.000 0.255 69 Q C 0.534 176.542 176.000 0.014 0.000 0.923 69 Q CA -0.546 55.283 55.803 0.043 0.000 0.925 69 Q CB 1.595 30.452 28.738 0.198 0.000 1.195 69 Q HN 0.135 nan 8.270 nan 0.000 0.417 70 V N 4.455 124.392 119.914 0.038 0.000 2.637 70 V HA 0.074 4.194 4.120 -0.000 0.000 0.296 70 V C 1.514 177.682 176.094 0.123 0.000 1.046 70 V CA 0.232 62.540 62.300 0.014 0.000 1.066 70 V CB -0.048 31.693 31.823 -0.136 0.000 0.968 70 V HN 0.836 nan 8.190 nan 0.000 0.483 71 I N 1.813 122.456 120.570 0.122 0.000 3.812 71 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 71 I C 0.514 176.777 176.117 0.242 0.000 1.206 71 I CA 0.575 61.974 61.300 0.164 0.000 1.370 71 I CB 0.804 38.797 38.000 -0.013 0.000 1.328 71 I HN 0.478 nan 8.210 nan 0.000 0.453 72 I N 1.159 121.873 120.570 0.239 0.000 2.894 72 I HA 0.536 4.706 4.170 -0.000 0.000 0.302 72 I C -2.091 174.267 176.117 0.402 0.000 1.188 72 I CA -0.935 60.526 61.300 0.267 0.000 1.014 72 I CB 3.197 41.157 38.000 -0.067 0.000 1.242 72 I HN 0.103 nan 8.210 nan 0.000 0.430 73 L N 6.100 127.646 121.223 0.539 0.000 2.455 73 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 73 L C -1.983 175.294 176.870 0.678 0.000 0.968 73 L CA -0.348 54.822 54.840 0.551 0.000 0.827 73 L CB 1.884 44.233 42.059 0.484 0.000 1.317 73 L HN 0.493 nan 8.230 nan 0.000 0.407 74 Y N 3.515 124.051 120.300 0.393 0.000 2.329 74 Y HA 0.760 5.310 4.550 -0.000 0.000 0.328 74 Y C -0.884 175.109 175.900 0.156 0.000 0.992 74 Y CA -0.093 58.127 58.100 0.199 0.000 1.151 74 Y CB 1.787 40.206 38.460 -0.068 0.000 1.150 74 Y HN 0.614 nan 8.280 nan 0.000 0.450 75 S N 3.144 118.785 115.700 -0.100 0.000 2.537 75 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 75 S C -0.036 174.474 174.600 -0.150 0.000 1.142 75 S CA -0.117 58.063 58.200 -0.035 0.000 0.870 75 S CB 1.247 64.517 63.200 0.117 0.000 1.112 75 S HN 1.556 nan 8.310 nan 0.000 0.466 76 G N 3.215 111.952 108.800 -0.105 0.000 2.356 76 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.296 76 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.296 76 G C 0.001 174.788 174.900 -0.189 0.000 1.022 76 G CA 0.672 45.722 45.100 -0.083 0.000 0.961 76 G HN 1.043 nan 8.290 nan 0.000 0.510 77 D N -1.705 118.463 120.400 -0.385 0.000 2.689 77 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 77 D C 0.460 176.491 176.300 -0.449 0.000 1.148 77 D CA 2.077 55.826 54.000 -0.419 0.000 0.656 77 D CB -0.478 40.277 40.800 -0.076 0.000 1.050 77 D HN 0.786 nan 8.370 nan 0.000 0.426 78 K N -0.264 119.718 120.400 -0.697 0.000 2.543 78 K HA 0.491 4.811 4.320 -0.000 0.000 0.255 78 K C -0.338 175.907 176.600 -0.592 0.000 0.934 78 K CA -0.555 55.422 56.287 -0.518 0.000 0.810 78 K CB 1.945 34.182 32.500 -0.437 0.000 1.315 78 K HN -0.047 nan 8.250 nan 0.000 0.433 79 I N 3.730 124.087 120.570 -0.356 0.000 2.395 79 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 79 I C -0.826 175.096 176.117 -0.324 0.000 1.023 79 I CA -0.488 60.775 61.300 -0.063 0.000 1.350 79 I CB 0.427 38.567 38.000 0.232 0.000 1.409 79 I HN 0.451 nan 8.210 nan 0.000 0.507 80 Y N 4.334 124.791 120.300 0.262 0.000 2.331 80 Y HA 0.235 4.785 4.550 -0.000 0.000 0.334 80 Y C 0.363 176.405 175.900 0.238 0.000 0.960 80 Y CA -0.872 57.349 58.100 0.202 0.000 1.130 80 Y CB 1.198 39.824 38.460 0.277 0.000 1.164 80 Y HN 0.606 nan 8.280 nan 0.000 0.458 81 D N -1.460 119.032 120.400 0.153 0.000 2.504 81 D HA 0.018 4.658 4.640 -0.000 0.000 0.276 81 D C -0.234 176.070 176.300 0.008 0.000 1.073 81 D CA 0.281 54.357 54.000 0.127 0.000 0.905 81 D CB -0.083 40.776 40.800 0.097 0.000 1.350 81 D HN 0.290 nan 8.370 nan 0.000 0.496 82 D N 0.395 120.694 120.400 -0.168 0.000 2.619 82 D HA 0.138 4.778 4.640 -0.000 0.000 0.224 82 D C -0.195 175.965 176.300 -0.234 0.000 1.133 82 D CA -0.156 53.764 54.000 -0.133 0.000 1.017 82 D CB -0.138 40.606 40.800 -0.093 0.000 1.077 82 D HN 0.238 nan 8.370 nan 0.000 0.503 83 Y N -0.586 119.786 120.300 0.120 0.000 2.539 83 Y HA 0.115 4.665 4.550 -0.000 0.000 0.284 83 Y C 0.489 176.469 175.900 0.134 0.000 1.134 83 Y CA -0.145 58.025 58.100 0.116 0.000 1.251 83 Y CB 0.015 38.554 38.460 0.132 0.000 1.260 83 Y HN 0.125 nan 8.280 nan 0.000 0.528 84 Y N 4.295 124.701 120.300 0.177 0.000 2.367 84 Y HA 0.264 4.814 4.550 -0.000 0.000 0.342 84 Y C -1.593 174.341 175.900 0.058 0.000 0.979 84 Y CA -3.379 54.779 58.100 0.097 0.000 1.161 84 Y CB 1.109 39.617 38.460 0.080 0.000 1.155 84 Y HN -0.079 nan 8.280 nan 0.000 0.503 85 P HA -0.140 nan 4.420 nan 0.000 0.216 85 P C 0.491 177.749 177.300 -0.071 0.000 1.153 85 P CA 1.450 64.471 63.100 -0.131 0.000 0.844 85 P CB 0.516 32.108 31.700 -0.180 0.000 0.787 86 D N -0.569 119.748 120.400 -0.138 0.000 2.392 86 D HA 0.023 4.663 4.640 -0.000 0.000 0.228 86 D C 1.214 177.631 176.300 0.195 0.000 1.003 86 D CA 0.665 54.695 54.000 0.051 0.000 0.917 86 D CB -0.211 40.639 40.800 0.084 0.000 0.890 86 D HN 0.297 nan 8.370 nan 0.000 0.532 87 L N -0.261 121.119 121.223 0.261 0.000 3.229 87 L HA 0.150 4.490 4.340 -0.000 0.000 0.286 87 L C 0.646 177.590 176.870 0.124 0.000 1.239 87 L CA -0.418 54.539 54.840 0.194 0.000 1.035 87 L CB 0.612 42.801 42.059 0.217 0.000 1.408 87 L HN -0.241 nan 8.230 nan 0.000 0.593 88 K N 1.353 121.809 120.400 0.093 0.000 2.472 88 K HA 0.152 4.472 4.320 -0.000 0.000 0.280 88 K C 1.273 177.899 176.600 0.043 0.000 1.028 88 K CA 1.218 57.539 56.287 0.056 0.000 1.045 88 K CB 0.443 32.960 32.500 0.028 0.000 0.902 88 K HN 0.293 nan 8.250 nan 0.000 0.478 89 G N 4.324 113.145 108.800 0.036 0.000 2.234 89 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 89 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 89 G C 0.649 175.572 174.900 0.039 0.000 0.987 89 G CA 0.415 45.532 45.100 0.028 0.000 0.625 89 G HN 0.740 nan 8.290 nan 0.000 0.532 90 R N -0.358 120.170 120.500 0.047 0.000 2.468 90 R HA 0.441 4.781 4.340 -0.000 0.000 0.280 90 R C -0.288 176.030 176.300 0.030 0.000 0.963 90 R CA 0.316 56.443 56.100 0.046 0.000 1.083 90 R CB 1.242 31.566 30.300 0.040 0.000 1.200 90 R HN 0.307 nan 8.270 nan 0.000 0.541 91 V N 2.385 122.316 119.914 0.027 0.000 2.623 91 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 91 V C -0.345 175.751 176.094 0.002 0.000 1.054 91 V CA -1.016 61.251 62.300 -0.055 0.000 0.882 91 V CB 1.816 33.563 31.823 -0.127 0.000 1.002 91 V HN 0.306 nan 8.190 nan 0.000 0.424 92 H N 2.275 121.249 119.070 -0.159 0.000 2.928 92 H HA 0.598 5.154 4.556 -0.000 0.000 0.371 92 H C -1.648 173.578 175.328 -0.171 0.000 1.186 92 H CA -1.132 54.844 56.048 -0.120 0.000 1.134 92 H CB 1.537 31.297 29.762 -0.002 0.000 1.824 92 H HN 0.355 nan 8.280 nan 0.000 0.554 93 F N 1.586 121.579 119.950 0.073 0.000 2.495 93 F HA 0.057 4.584 4.527 -0.000 0.000 0.365 93 F C 2.099 177.920 175.800 0.034 0.000 1.090 93 F CA 0.624 58.644 58.000 0.032 0.000 1.235 93 F CB 1.457 40.524 39.000 0.113 0.000 1.119 93 F HN 0.741 nan 8.300 nan 0.000 0.562 94 T N -1.895 112.765 114.554 0.177 0.000 2.942 94 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 94 T C 0.938 175.750 174.700 0.186 0.000 1.062 94 T CA 0.549 62.735 62.100 0.143 0.000 1.139 94 T CB -0.100 68.885 68.868 0.195 0.000 0.883 94 T HN 0.402 nan 8.240 nan 0.000 0.468 95 S N 2.513 118.330 115.700 0.194 0.000 2.480 95 S HA 0.357 4.827 4.470 -0.000 0.000 0.286 95 S C 0.578 175.233 174.600 0.092 0.000 1.180 95 S CA -0.832 57.440 58.200 0.119 0.000 1.075 95 S CB 0.466 63.717 63.200 0.086 0.000 0.996 95 S HN 0.551 nan 8.310 nan 0.000 0.487 96 N N 2.780 121.520 118.700 0.068 0.000 2.322 96 N HA 0.167 4.907 4.740 -0.000 0.000 0.216 96 N C -0.636 174.885 175.510 0.019 0.000 1.144 96 N CA -0.226 52.855 53.050 0.052 0.000 0.830 96 N CB 0.323 38.845 38.487 0.058 0.000 1.034 96 N HN 0.431 nan 8.380 nan 0.000 0.484 97 D N -0.106 120.290 120.400 -0.006 0.000 2.849 97 D HA 0.192 4.832 4.640 -0.000 0.000 0.314 97 D C 0.699 176.950 176.300 -0.081 0.000 1.210 97 D CA -0.363 53.618 54.000 -0.032 0.000 0.756 97 D CB 0.097 40.883 40.800 -0.024 0.000 1.222 97 D HN -0.032 nan 8.370 nan 0.000 0.521 98 L N 1.156 122.286 121.223 -0.155 0.000 1.997 98 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 98 L C 2.556 179.324 176.870 -0.171 0.000 1.074 98 L CA 1.877 56.564 54.840 -0.254 0.000 0.763 98 L CB -0.453 41.186 42.059 -0.700 0.000 0.890 98 L HN 0.314 nan 8.230 nan 0.000 0.434 99 K N -1.409 118.898 120.400 -0.154 0.000 2.211 99 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 99 K C 1.853 178.424 176.600 -0.050 0.000 1.047 99 K CA 1.632 57.906 56.287 -0.021 0.000 0.935 99 K CB -0.607 31.921 32.500 0.046 0.000 0.728 99 K HN 0.150 nan 8.250 nan 0.000 0.452 100 S N 0.376 116.013 115.700 -0.105 0.000 2.537 100 S HA 0.021 4.491 4.470 -0.000 0.000 0.240 100 S C 1.232 175.640 174.600 -0.320 0.000 0.981 100 S CA 0.911 59.021 58.200 -0.150 0.000 0.948 100 S CB 0.003 63.140 63.200 -0.105 0.000 0.759 100 S HN 0.765 nan 8.310 nan 0.000 0.531 101 G N 1.108 109.588 108.800 -0.533 0.000 2.155 101 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.130 101 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.130 101 G C -0.552 173.884 174.900 -0.773 0.000 1.027 101 G CA -0.226 44.117 45.100 -1.260 0.000 0.705 101 G HN 0.373 nan 8.290 nan 0.000 0.496 102 D N 0.871 121.128 120.400 -0.239 0.000 2.458 102 D HA 0.655 5.295 4.640 -0.000 0.000 0.258 102 D C 1.184 177.596 176.300 0.186 0.000 1.134 102 D CA 0.252 54.262 54.000 0.017 0.000 0.915 102 D CB 0.575 41.386 40.800 0.019 0.000 1.028 102 D HN 0.338 nan 8.370 nan 0.000 0.508 103 A N 2.035 125.087 122.820 0.386 0.000 2.252 103 A HA 0.131 4.451 4.320 -0.000 0.000 0.207 103 A C 1.019 178.997 177.584 0.657 0.000 1.194 103 A CA -0.139 52.178 52.037 0.466 0.000 0.809 103 A CB -0.183 19.046 19.000 0.382 0.000 0.814 103 A HN 0.398 nan 8.150 nan 0.000 0.482 104 S N 0.062 116.017 115.700 0.424 0.000 2.566 104 S HA 0.390 4.860 4.470 -0.000 0.000 0.280 104 S C 0.148 174.834 174.600 0.143 0.000 1.343 104 S CA 0.548 58.904 58.200 0.259 0.000 1.036 104 S CB 0.216 63.473 63.200 0.094 0.000 0.866 104 S HN 0.649 nan 8.310 nan 0.000 0.526 105 I N -0.575 119.835 120.570 -0.267 0.000 2.969 105 I HA 0.637 4.807 4.170 -0.000 0.000 0.307 105 I C -0.840 174.998 176.117 -0.465 0.000 1.149 105 I CA -1.134 59.877 61.300 -0.482 0.000 1.008 105 I CB 2.323 39.759 38.000 -0.940 0.000 1.232 105 I HN 0.708 nan 8.210 nan 0.000 0.435 106 N N 2.530 120.973 118.700 -0.428 0.000 2.269 106 N HA 0.608 5.348 4.740 -0.000 0.000 0.304 106 N C -1.505 173.813 175.510 -0.319 0.000 1.072 106 N CA -0.862 52.002 53.050 -0.310 0.000 0.802 106 N CB 2.830 41.239 38.487 -0.129 0.000 1.348 106 N HN 0.454 nan 8.380 nan 0.000 0.484 107 V N 1.384 121.145 119.914 -0.255 0.000 2.333 107 V HA 0.212 4.332 4.120 -0.000 0.000 0.274 107 V C 0.765 176.805 176.094 -0.091 0.000 1.028 107 V CA -0.630 61.562 62.300 -0.180 0.000 0.851 107 V CB 0.464 32.154 31.823 -0.222 0.000 1.000 107 V HN 0.872 nan 8.190 nan 0.000 0.456 108 T N 1.705 116.240 114.554 -0.032 0.000 2.913 108 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 108 T C 0.534 175.234 174.700 0.001 0.000 1.029 108 T CA -0.293 61.809 62.100 0.003 0.000 1.104 108 T CB 0.570 69.466 68.868 0.046 0.000 0.964 108 T HN 0.789 nan 8.240 nan 0.000 0.532 109 N N 1.252 119.953 118.700 0.003 0.000 2.681 109 N HA -0.150 4.590 4.740 -0.000 0.000 0.259 109 N C -0.531 174.983 175.510 0.006 0.000 1.066 109 N CA 0.165 53.219 53.050 0.006 0.000 0.717 109 N CB -1.721 36.774 38.487 0.013 0.000 0.885 109 N HN 0.793 nan 8.380 nan 0.000 0.547 110 L N 0.771 121.993 121.223 -0.002 0.000 2.525 110 L HA -0.025 4.315 4.340 -0.000 0.000 0.278 110 L C 1.122 178.002 176.870 0.016 0.000 1.218 110 L CA 0.577 55.417 54.840 0.000 0.000 0.878 110 L CB 0.307 42.359 42.059 -0.011 0.000 1.127 110 L HN 0.363 nan 8.230 nan 0.000 0.492 111 Q N 2.358 122.176 119.800 0.030 0.000 2.445 111 Q HA 0.351 4.691 4.340 -0.000 0.000 0.281 111 Q C 0.748 176.774 176.000 0.043 0.000 1.101 111 Q CA -0.775 55.049 55.803 0.036 0.000 0.833 111 Q CB 1.800 30.564 28.738 0.044 0.000 1.416 111 Q HN 0.543 nan 8.270 nan 0.000 0.451 112 L N 0.446 121.693 121.223 0.039 0.000 2.201 112 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 112 L C 1.865 178.767 176.870 0.053 0.000 1.105 112 L CA 1.420 56.285 54.840 0.042 0.000 0.775 112 L CB -0.248 41.830 42.059 0.033 0.000 0.913 112 L HN 0.603 nan 8.230 nan 0.000 0.440 113 S N -2.089 113.646 115.700 0.059 0.000 2.607 113 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 113 S C 1.043 175.703 174.600 0.100 0.000 0.969 113 S CA 0.363 58.607 58.200 0.073 0.000 0.927 113 S CB -0.248 62.994 63.200 0.070 0.000 0.772 113 S HN 0.341 nan 8.310 nan 0.000 0.533 114 D N 1.324 121.789 120.400 0.108 0.000 2.340 114 D HA 0.278 4.918 4.640 -0.000 0.000 0.220 114 D C 0.338 176.753 176.300 0.192 0.000 1.039 114 D CA -0.062 54.034 54.000 0.160 0.000 0.866 114 D CB -0.070 40.819 40.800 0.147 0.000 0.913 114 D HN 0.481 nan 8.370 nan 0.000 0.523 115 I N 0.943 121.588 120.570 0.126 0.000 2.648 115 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 115 I C 1.229 177.409 176.117 0.106 0.000 1.153 115 I CA 0.529 61.904 61.300 0.124 0.000 1.426 115 I CB 0.691 38.740 38.000 0.082 0.000 1.381 115 I HN -0.017 nan 8.210 nan 0.000 0.571 116 G N 3.500 112.379 108.800 0.131 0.000 2.337 116 G HA2 0.110 4.070 3.960 -0.000 0.000 0.298 116 G HA3 0.110 4.070 3.960 -0.000 0.000 0.298 116 G C -1.119 173.797 174.900 0.027 0.000 1.335 116 G CA -0.855 44.257 45.100 0.020 0.000 0.875 116 G HN 0.372 nan 8.290 nan 0.000 0.579 117 T N 1.607 116.086 114.554 -0.125 0.000 2.739 117 T HA 0.488 4.838 4.350 -0.000 0.000 0.298 117 T C -0.494 174.106 174.700 -0.167 0.000 0.929 117 T CA 0.359 62.319 62.100 -0.234 0.000 1.014 117 T CB -0.150 68.505 68.868 -0.354 0.000 0.914 117 T HN 0.316 nan 8.240 nan 0.000 0.509 118 Y N 2.302 122.533 120.300 -0.114 0.000 2.301 118 Y HA 0.433 4.983 4.550 -0.000 0.000 0.325 118 Y C 0.789 176.721 175.900 0.054 0.000 1.203 118 Y CA -0.671 57.437 58.100 0.013 0.000 1.255 118 Y CB 1.068 39.571 38.460 0.073 0.000 1.232 118 Y HN 0.472 nan 8.280 nan 0.000 0.501 119 Q N 1.718 121.647 119.800 0.216 0.000 2.331 119 Q HA 0.509 4.849 4.340 -0.000 0.000 0.272 119 Q C -1.926 173.907 176.000 -0.279 0.000 1.062 119 Q CA -0.719 55.070 55.803 -0.022 0.000 0.806 119 Q CB 1.964 30.657 28.738 -0.076 0.000 1.312 119 Q HN 0.829 nan 8.270 nan 0.000 0.431 120 c N 4.791 123.025 118.600 -0.610 0.000 2.335 120 c HA 0.532 5.102 4.570 -0.000 0.000 0.318 120 c C -0.938 172.808 174.090 -0.573 0.000 1.150 120 c CA -0.469 55.208 56.329 -1.088 0.000 1.466 120 c CB -0.037 41.515 42.510 -1.598 0.000 2.024 120 c HN 0.806 nan 8.230 nan 0.000 0.429 121 K N 5.221 125.359 120.400 -0.436 0.000 2.263 121 K HA 0.634 4.954 4.320 -0.000 0.000 0.272 121 K C -1.118 175.308 176.600 -0.290 0.000 1.033 121 K CA -0.311 55.807 56.287 -0.282 0.000 0.884 121 K CB 1.209 33.595 32.500 -0.190 0.000 1.107 121 K HN 0.588 nan 8.250 nan 0.000 0.460 122 V N 5.117 124.849 119.914 -0.304 0.000 2.417 122 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 122 V C -0.498 175.442 176.094 -0.257 0.000 1.024 122 V CA -0.714 61.359 62.300 -0.379 0.000 0.861 122 V CB 1.596 33.018 31.823 -0.668 0.000 0.985 122 V HN 0.706 nan 8.190 nan 0.000 0.436 123 K N 3.965 124.245 120.400 -0.200 0.000 2.345 123 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 123 K C -0.764 175.787 176.600 -0.083 0.000 0.934 123 K CA -0.782 55.436 56.287 -0.115 0.000 0.801 123 K CB 2.029 34.484 32.500 -0.075 0.000 1.137 123 K HN 0.500 nan 8.250 nan 0.000 0.424 124 K N 2.392 122.763 120.400 -0.049 0.000 2.834 124 K HA 0.249 4.569 4.320 -0.000 0.000 0.259 124 K C -1.156 175.444 176.600 -0.001 0.000 1.158 124 K CA -0.322 55.960 56.287 -0.009 0.000 1.068 124 K CB 1.244 33.755 32.500 0.017 0.000 1.324 124 K HN 0.809 nan 8.250 nan 0.000 0.552 125 A N 3.479 126.298 122.820 -0.002 0.000 2.587 125 A HA 0.141 4.461 4.320 -0.000 0.000 0.233 125 A C -1.788 175.798 177.584 0.003 0.000 1.049 125 A CA -0.535 51.500 52.037 -0.003 0.000 0.754 125 A CB -0.072 18.926 19.000 -0.003 0.000 0.977 125 A HN 0.527 nan 8.150 nan 0.000 0.509 126 P HA 0.113 nan 4.420 nan 0.000 0.249 126 P C 0.713 178.008 177.300 -0.009 0.000 1.229 126 P CA 0.682 63.780 63.100 -0.004 0.000 0.788 126 P CB -0.032 31.667 31.700 -0.003 0.000 1.072 127 G N 0.307 109.103 108.800 -0.006 0.000 2.406 127 G HA2 0.431 4.391 3.960 -0.000 0.000 0.251 127 G HA3 0.431 4.391 3.960 -0.000 0.000 0.251 127 G C -0.738 174.143 174.900 -0.031 0.000 1.271 127 G CA 0.051 45.145 45.100 -0.010 0.000 0.859 127 G HN 0.023 nan 8.290 nan 0.000 0.540 128 V N 0.270 120.162 119.914 -0.037 0.000 2.891 128 V HA 0.884 5.004 4.120 -0.000 0.000 0.304 128 V C 0.005 176.062 176.094 -0.061 0.000 1.171 128 V CA -0.432 61.833 62.300 -0.059 0.000 0.943 128 V CB 1.034 32.827 31.823 -0.050 0.000 1.037 128 V HN 1.581 nan 8.190 nan 0.000 0.427 129 A N 3.688 126.455 122.820 -0.089 0.000 2.586 129 A HA 0.972 5.292 4.320 -0.000 0.000 0.291 129 A C -1.349 176.163 177.584 -0.120 0.000 1.062 129 A CA -0.383 51.605 52.037 -0.082 0.000 0.666 129 A CB 2.133 21.100 19.000 -0.055 0.000 1.281 129 A HN 1.574 nan 8.150 nan 0.000 0.421 130 N N 0.126 118.763 118.700 -0.104 0.000 2.610 130 N HA 0.681 5.421 4.740 -0.000 0.000 0.264 130 N C -1.113 174.332 175.510 -0.108 0.000 1.348 130 N CA -0.826 52.141 53.050 -0.139 0.000 0.819 130 N CB 1.762 40.163 38.487 -0.143 0.000 1.521 130 N HN 0.751 nan 8.380 nan 0.000 0.497 131 K N 0.164 120.478 120.400 -0.144 0.000 2.371 131 K HA 0.442 4.761 4.320 -0.000 0.000 0.251 131 K C -1.249 175.301 176.600 -0.084 0.000 0.934 131 K CA -0.830 55.403 56.287 -0.091 0.000 0.798 131 K CB 1.198 33.646 32.500 -0.087 0.000 1.204 131 K HN 0.495 nan 8.250 nan 0.000 0.427 132 K N 4.193 124.584 120.400 -0.015 0.000 2.164 132 K HA 0.481 4.801 4.320 -0.000 0.000 0.258 132 K C -0.527 176.109 176.600 0.059 0.000 0.951 132 K CA -0.694 55.592 56.287 -0.002 0.000 0.844 132 K CB 1.578 34.084 32.500 0.010 0.000 1.099 132 K HN 0.568 nan 8.250 nan 0.000 0.435 133 I N 2.264 122.872 120.570 0.064 0.000 2.498 133 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 133 I C -0.765 175.373 176.117 0.034 0.000 1.032 133 I CA -0.909 60.457 61.300 0.110 0.000 1.073 133 I CB 1.572 39.647 38.000 0.124 0.000 1.251 133 I HN 0.494 nan 8.210 nan 0.000 0.426 134 H N 5.792 124.917 119.070 0.092 0.000 2.787 134 H HA 0.352 4.908 4.556 -0.000 0.000 0.275 134 H C -0.656 174.716 175.328 0.074 0.000 1.183 134 H CA -0.491 55.613 56.048 0.093 0.000 1.290 134 H CB 0.821 30.618 29.762 0.058 0.000 1.438 134 H HN 0.287 nan 8.280 nan 0.000 0.487 135 L N 5.020 126.342 121.223 0.164 0.000 2.281 135 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 135 L C -0.777 176.152 176.870 0.098 0.000 1.074 135 L CA -0.279 54.604 54.840 0.072 0.000 0.817 135 L CB 0.336 42.362 42.059 -0.055 0.000 1.168 135 L HN 0.334 nan 8.230 nan 0.000 0.434 136 V N 5.381 125.333 119.914 0.064 0.000 2.769 136 V HA 0.756 4.876 4.120 -0.000 0.000 0.312 136 V C -0.050 176.065 176.094 0.035 0.000 1.058 136 V CA -0.685 61.650 62.300 0.058 0.000 0.952 136 V CB 1.789 33.644 31.823 0.053 0.000 1.019 136 V HN 0.591 nan 8.190 nan 0.000 0.445 137 V N 0.000 119.935 119.914 0.036 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.315 62.300 0.025 0.000 1.235 137 V CB 0.000 31.839 31.823 0.027 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556