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 1vf5_1_B DATA FIRST_RESID 18 DATA SEQUENCE LAKGMGHNYY GEPAWPNDLL YVFPVVIMGT FACIVALSVL DPAMVGEPAN DATA SEQUENCE PFATPLEILP EWYLYPVFQI LRSLPNKLLG VLLMASVPLG LILVPFIENV DATA SEQUENCE NKFQNPFRRP VATTIFLFGT LVTIWLGIGA ALPLDKTL 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.876 176.870 0.010 0.000 1.165 18 L CA 0.000 54.851 54.840 0.018 0.000 0.813 18 L CB 0.000 42.078 42.059 0.031 0.000 0.961 19 A N 2.553 125.374 122.820 0.002 0.000 2.433 19 A HA 0.069 4.389 4.320 0.000 0.000 0.685 19 A C -0.235 177.337 177.584 -0.020 0.000 0.140 19 A CA 0.474 52.502 52.037 -0.014 0.000 0.033 19 A CB -0.711 18.280 19.000 -0.015 0.000 3.970 19 A HN 0.958 nan 8.150 nan 0.000 0.548 20 K N 2.610 122.993 120.400 -0.029 0.000 2.804 20 K HA 0.724 5.044 4.320 0.000 0.000 0.248 20 K C 0.800 177.382 176.600 -0.030 0.000 1.516 20 K CA 0.461 56.737 56.287 -0.019 0.000 0.881 20 K CB 0.369 32.870 32.500 0.002 0.000 1.964 20 K HN 2.223 nan 8.250 nan 0.000 0.358 21 G N 0.305 109.102 108.800 -0.005 0.000 2.078 21 G HA2 0.582 4.542 3.960 0.000 0.000 0.297 21 G HA3 0.582 4.542 3.960 0.000 0.000 0.297 21 G C -0.620 174.389 174.900 0.181 0.000 1.370 21 G CA -0.279 44.859 45.100 0.063 0.000 1.222 21 G HN 0.253 nan 8.290 nan 0.000 0.586 22 M N 0.914 120.679 119.600 0.275 0.000 1.581 22 M HA 0.011 4.491 4.480 0.000 0.000 0.288 22 M C 0.992 177.496 176.300 0.340 0.000 0.930 22 M CA 0.923 56.424 55.300 0.335 0.000 1.013 22 M CB -0.517 32.169 32.600 0.144 0.000 2.067 22 M HN 1.096 nan 8.290 nan 0.000 0.858 23 G N 2.246 111.115 108.800 0.115 0.000 3.064 23 G HA2 0.458 4.418 3.960 0.000 0.000 0.286 23 G HA3 0.458 4.418 3.960 0.000 0.000 0.286 23 G C -0.769 174.135 174.900 0.007 0.000 0.834 23 G CA 0.074 45.215 45.100 0.069 0.000 1.856 23 G HN 0.420 nan 8.290 nan 0.000 0.559 24 H N 1.041 120.109 119.070 -0.003 0.000 2.467 24 H HA 0.533 5.089 4.556 0.000 0.000 0.331 24 H C 0.781 176.089 175.328 -0.033 0.000 1.120 24 H CA -0.050 55.988 56.048 -0.017 0.000 1.270 24 H CB 1.321 31.074 29.762 -0.015 0.000 1.466 24 H HN 0.771 nan 8.280 nan 0.000 0.504 25 N N 0.346 119.074 118.700 0.046 0.000 3.235 25 N HA -0.075 4.665 4.740 0.000 0.000 0.329 25 N C -0.794 174.692 175.510 -0.040 0.000 1.303 25 N CA -0.763 52.289 53.050 0.003 0.000 0.820 25 N CB 0.485 38.886 38.487 -0.143 0.000 1.833 25 N HN 0.465 nan 8.380 nan 0.000 0.370 26 Y N -0.486 119.472 120.300 -0.569 0.000 2.493 26 Y HA 0.366 4.916 4.550 0.000 0.000 0.275 26 Y C -0.554 175.348 175.900 0.003 0.000 1.183 26 Y CA -0.755 57.175 58.100 -0.284 0.000 1.258 26 Y CB -0.032 38.389 38.460 -0.064 0.000 1.108 26 Y HN 0.282 nan 8.280 nan 0.000 0.521 27 Y N -0.037 120.366 120.300 0.173 0.000 2.581 27 Y HA 0.855 5.405 4.550 0.000 0.000 0.345 27 Y C 0.192 176.124 175.900 0.052 0.000 1.036 27 Y CA -2.785 55.366 58.100 0.086 0.000 1.042 27 Y CB 1.601 40.093 38.460 0.054 0.000 1.289 27 Y HN -0.039 nan 8.280 nan 0.000 0.471 28 G N 0.439 109.352 108.800 0.188 0.000 2.667 28 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 28 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 28 G C -2.041 172.901 174.900 0.071 0.000 1.467 28 G CA -1.109 44.050 45.100 0.098 0.000 0.852 28 G HN 0.406 nan 8.290 nan 0.000 0.521 29 E N 2.231 122.464 120.200 0.054 0.000 2.325 29 E HA 0.294 4.644 4.350 0.000 0.000 0.248 29 E C -1.724 174.902 176.600 0.044 0.000 0.912 29 E CA -1.467 54.963 56.400 0.049 0.000 0.782 29 E CB 2.428 32.159 29.700 0.052 0.000 1.264 29 E HN 0.507 nan 8.360 nan 0.000 0.417 30 P HA 0.304 nan 4.420 nan 0.000 0.216 30 P C -0.224 177.119 177.300 0.072 0.000 1.151 30 P CA 0.253 63.381 63.100 0.046 0.000 0.863 30 P CB 0.705 32.427 31.700 0.036 0.000 0.790 31 A N -2.156 120.732 122.820 0.113 0.000 2.532 31 A HA 0.559 4.879 4.320 0.000 0.000 0.296 31 A C -1.664 176.138 177.584 0.363 0.000 1.058 31 A CA -0.262 51.881 52.037 0.178 0.000 0.729 31 A CB -0.122 18.980 19.000 0.170 0.000 1.285 31 A HN 0.092 nan 8.150 nan 0.000 0.396 32 W N 0.763 122.063 121.300 -0.000 0.000 0.967 32 W HA -0.090 4.570 4.660 -0.000 0.000 0.260 32 W C -1.622 174.887 176.519 -0.017 0.000 1.066 32 W CA 0.490 57.834 57.345 -0.002 0.000 0.392 32 W CB -2.400 27.063 29.460 0.006 0.000 2.091 32 W HN 0.859 nan 8.180 nan 0.000 0.940 33 P HA -0.375 nan 4.420 nan 0.000 0.247 33 P C 1.498 178.820 177.300 0.035 0.000 0.966 33 P CA 2.064 65.204 63.100 0.066 0.000 1.099 33 P CB -0.339 31.369 31.700 0.014 0.000 0.721 34 N N 0.443 119.127 118.700 -0.026 0.000 2.016 34 N HA -0.185 4.555 4.740 0.000 0.000 0.194 34 N C 0.101 175.546 175.510 -0.108 0.000 1.078 34 N CA 2.257 55.256 53.050 -0.085 0.000 0.894 34 N CB -1.307 37.136 38.487 -0.073 0.000 1.073 34 N HN 0.279 nan 8.380 nan 0.000 0.480 35 D N 0.946 121.308 120.400 -0.063 0.000 2.907 35 D HA -0.065 4.575 4.640 0.000 0.000 0.220 35 D C 0.799 177.145 176.300 0.077 0.000 1.098 35 D CA 0.120 54.132 54.000 0.021 0.000 1.286 35 D CB -0.392 40.450 40.800 0.069 0.000 1.188 35 D HN 0.330 nan 8.370 nan 0.000 0.446 36 L N -0.652 120.641 121.223 0.117 0.000 2.766 36 L HA 0.170 4.510 4.340 0.000 0.000 0.241 36 L C 0.668 177.450 176.870 -0.148 0.000 1.080 36 L CA -0.000 55.082 54.840 0.404 0.000 0.909 36 L CB 0.426 42.738 42.059 0.422 0.000 1.277 36 L HN 0.119 nan 8.230 nan 0.000 0.510 37 L N 0.766 121.650 121.223 -0.566 0.000 2.930 37 L HA 0.032 4.373 4.340 0.000 0.000 0.250 37 L C -0.212 176.318 176.870 -0.567 0.000 1.320 37 L CA 0.665 54.895 54.840 -1.017 0.000 1.163 37 L CB -0.544 40.992 42.059 -0.872 0.000 1.542 37 L HN 0.293 nan 8.230 nan 0.000 0.428 38 Y N -1.494 118.754 120.300 -0.087 0.000 3.070 38 Y HA 0.072 4.622 4.550 0.000 0.000 0.254 38 Y C 0.862 176.823 175.900 0.102 0.000 1.070 38 Y CA -0.451 57.659 58.100 0.017 0.000 1.229 38 Y CB 1.072 39.520 38.460 -0.020 0.000 1.264 38 Y HN 0.111 nan 8.280 nan 0.000 0.639 39 V N -5.329 114.798 119.914 0.355 0.000 3.309 39 V HA 0.111 4.231 4.120 0.000 0.000 0.268 39 V C 1.063 177.385 176.094 0.380 0.000 1.631 39 V CA 0.034 62.527 62.300 0.322 0.000 1.018 39 V CB -0.455 31.574 31.823 0.344 0.000 0.841 39 V HN 0.056 nan 8.190 nan 0.000 0.418 40 F N 2.793 122.812 119.950 0.115 0.000 2.075 40 F HA 0.155 4.682 4.527 0.000 0.000 0.297 40 F C 0.219 176.061 175.800 0.070 0.000 1.113 40 F CA 1.849 59.889 58.000 0.066 0.000 1.218 40 F CB -2.051 36.969 39.000 0.034 0.000 0.984 40 F HN 0.258 nan 8.300 nan 0.000 0.472 41 P HA -0.132 nan 4.420 nan 0.000 0.217 41 P C 2.009 179.394 177.300 0.142 0.000 1.148 41 P CA 1.480 64.696 63.100 0.192 0.000 0.828 41 P CB -0.140 31.678 31.700 0.197 0.000 0.783 42 V N 0.187 120.195 119.914 0.157 0.000 2.295 42 V HA -0.192 3.928 4.120 0.000 0.000 0.246 42 V C 2.841 178.989 176.094 0.090 0.000 1.049 42 V CA 1.709 64.077 62.300 0.114 0.000 1.024 42 V CB -1.222 30.673 31.823 0.120 0.000 0.648 42 V HN -0.047 nan 8.190 nan 0.000 0.447 43 V N -0.021 119.944 119.914 0.085 0.000 2.287 43 V HA -0.280 3.840 4.120 0.000 0.000 0.248 43 V C 2.205 178.320 176.094 0.035 0.000 1.053 43 V CA 2.297 64.615 62.300 0.030 0.000 1.027 43 V CB -0.548 31.248 31.823 -0.045 0.000 0.646 43 V HN 0.429 nan 8.190 nan 0.000 0.447 44 I N -0.622 119.977 120.570 0.047 0.000 2.127 44 I HA -0.330 3.840 4.170 0.000 0.000 0.241 44 I C 2.572 178.742 176.117 0.087 0.000 1.075 44 I CA 2.033 63.365 61.300 0.053 0.000 1.334 44 I CB -0.354 37.674 38.000 0.047 0.000 1.040 44 I HN 0.273 nan 8.210 nan 0.000 0.405 45 M N 0.281 119.931 119.600 0.083 0.000 2.108 45 M HA -0.146 4.334 4.480 0.000 0.000 0.261 45 M C 2.388 178.771 176.300 0.137 0.000 1.066 45 M CA 2.084 57.449 55.300 0.108 0.000 1.107 45 M CB -0.968 31.681 32.600 0.081 0.000 1.356 45 M HN 0.387 nan 8.290 nan 0.000 0.406 46 G N -0.460 108.397 108.800 0.094 0.000 2.422 46 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 46 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 46 G C 1.492 176.436 174.900 0.073 0.000 1.146 46 G CA 1.479 46.623 45.100 0.073 0.000 0.769 46 G HN 0.369 nan 8.290 nan 0.000 0.547 47 T N 0.525 115.130 114.554 0.085 0.000 2.701 47 T HA -0.057 4.293 4.350 0.000 0.000 0.263 47 T C 1.911 176.681 174.700 0.118 0.000 1.040 47 T CA 0.993 63.141 62.100 0.079 0.000 1.147 47 T CB -0.306 68.607 68.868 0.075 0.000 0.865 47 T HN 0.180 nan 8.240 nan 0.000 0.426 48 F N 2.356 122.310 119.950 0.006 0.000 2.043 48 F HA -0.133 4.394 4.527 0.000 0.000 0.297 48 F C 2.533 178.337 175.800 0.007 0.000 1.121 48 F CA 1.297 59.302 58.000 0.008 0.000 1.199 48 F CB -1.018 37.989 39.000 0.012 0.000 0.968 48 F HN 0.157 nan 8.300 nan 0.000 0.478 49 A N -0.367 122.535 122.820 0.137 0.000 1.896 49 A HA -0.338 3.982 4.320 0.000 0.000 0.220 49 A C 2.404 179.945 177.584 -0.071 0.000 1.206 49 A CA 2.325 54.373 52.037 0.019 0.000 0.647 49 A CB -1.746 17.298 19.000 0.073 0.000 0.828 49 A HN 0.619 nan 8.150 nan 0.000 0.455 50 C N -0.920 118.356 119.300 -0.040 0.000 2.429 50 C HA -0.055 4.405 4.460 0.000 0.000 0.277 50 C C 2.583 177.517 174.990 -0.093 0.000 1.262 50 C CA 0.899 59.886 59.018 -0.052 0.000 1.733 50 C CB -1.418 26.307 27.740 -0.026 0.000 2.010 50 C HN 0.629 nan 8.230 nan 0.000 0.483 51 I N 0.381 120.875 120.570 -0.127 0.000 2.252 51 I HA -0.155 4.015 4.170 0.000 0.000 0.245 51 I C 2.462 178.441 176.117 -0.231 0.000 1.102 51 I CA 1.315 62.521 61.300 -0.156 0.000 1.385 51 I CB -0.509 37.396 38.000 -0.158 0.000 1.064 51 I HN 0.138 nan 8.210 nan 0.000 0.414 52 V N 1.007 120.694 119.914 -0.378 0.000 2.307 52 V HA -0.270 3.850 4.120 0.000 0.000 0.245 52 V C 2.735 178.713 176.094 -0.192 0.000 1.045 52 V CA 1.963 64.036 62.300 -0.378 0.000 1.024 52 V CB -0.944 30.559 31.823 -0.533 0.000 0.651 52 V HN 0.479 nan 8.190 nan 0.000 0.449 53 A N -0.275 122.458 122.820 -0.144 0.000 1.865 53 A HA -0.202 4.118 4.320 0.000 0.000 0.217 53 A C 2.182 179.720 177.584 -0.077 0.000 1.191 53 A CA 1.966 53.952 52.037 -0.085 0.000 0.623 53 A CB -0.662 18.302 19.000 -0.060 0.000 0.826 53 A HN 0.490 nan 8.150 nan 0.000 0.444 54 L N -0.173 121.001 121.223 -0.082 0.000 2.275 54 L HA -0.118 4.222 4.340 0.000 0.000 0.215 54 L C 2.590 179.418 176.870 -0.069 0.000 1.119 54 L CA 1.075 55.874 54.840 -0.069 0.000 0.790 54 L CB -0.122 41.897 42.059 -0.068 0.000 0.919 54 L HN 0.327 nan 8.230 nan 0.000 0.443 55 S N -1.233 114.415 115.700 -0.086 0.000 2.414 55 S HA -0.070 4.400 4.470 0.000 0.000 0.227 55 S C 1.863 176.428 174.600 -0.059 0.000 1.022 55 S CA 0.735 58.889 58.200 -0.076 0.000 0.958 55 S CB 0.168 63.305 63.200 -0.104 0.000 0.797 55 S HN 0.175 nan 8.310 nan 0.000 0.493 56 V N 1.727 121.604 119.914 -0.060 0.000 2.878 56 V HA 0.100 4.220 4.120 0.000 0.000 0.250 56 V C 1.923 177.995 176.094 -0.036 0.000 1.075 56 V CA 0.903 63.177 62.300 -0.043 0.000 1.096 56 V CB -0.444 31.355 31.823 -0.039 0.000 0.724 56 V HN 0.409 nan 8.190 nan 0.000 0.467 57 L N -0.103 121.095 121.223 -0.041 0.000 2.131 57 L HA 0.029 4.369 4.340 0.000 0.000 0.206 57 L C 1.092 177.941 176.870 -0.035 0.000 1.087 57 L CA 1.471 56.289 54.840 -0.035 0.000 0.767 57 L CB -0.162 41.874 42.059 -0.038 0.000 0.917 57 L HN 0.381 nan 8.230 nan 0.000 0.441 58 D N 0.639 121.016 120.400 -0.039 0.000 2.795 58 D HA 0.171 4.811 4.640 0.000 0.000 0.335 58 D C -2.130 174.150 176.300 -0.034 0.000 1.262 58 D CA -1.858 52.120 54.000 -0.037 0.000 0.885 58 D CB 0.591 41.365 40.800 -0.043 0.000 1.047 58 D HN -0.022 nan 8.370 nan 0.000 0.500 59 P HA -0.002 nan 4.420 nan 0.000 0.266 59 P C -0.200 177.087 177.300 -0.021 0.000 1.180 59 P CA -0.245 62.840 63.100 -0.025 0.000 0.765 59 P CB 0.671 32.359 31.700 -0.021 0.000 0.806 60 A N 4.669 127.479 122.820 -0.018 0.000 2.545 60 A HA 0.095 4.415 4.320 0.000 0.000 0.253 60 A C 0.700 178.277 177.584 -0.011 0.000 1.074 60 A CA -0.054 51.976 52.037 -0.012 0.000 0.760 60 A CB -0.635 18.361 19.000 -0.008 0.000 1.005 60 A HN 0.695 nan 8.150 nan 0.000 0.506 61 M N 4.144 123.737 119.600 -0.011 0.000 2.185 61 M HA 0.346 4.826 4.480 0.000 0.000 0.357 61 M C -0.726 175.569 176.300 -0.008 0.000 1.260 61 M CA -0.301 54.992 55.300 -0.011 0.000 1.124 61 M CB 0.597 33.190 32.600 -0.013 0.000 1.600 61 M HN 0.457 nan 8.290 nan 0.000 0.467 62 V N 5.128 125.037 119.914 -0.008 0.000 2.406 62 V HA 0.542 4.662 4.120 0.000 0.000 0.272 62 V C 0.817 176.907 176.094 -0.007 0.000 1.043 62 V CA -0.699 61.597 62.300 -0.006 0.000 0.915 62 V CB 0.166 31.986 31.823 -0.006 0.000 0.988 62 V HN 0.994 nan 8.190 nan 0.000 0.466 63 G N 3.675 112.471 108.800 -0.007 0.000 2.531 63 G HA2 0.562 4.522 3.960 0.000 0.000 0.313 63 G HA3 0.562 4.522 3.960 0.000 0.000 0.313 63 G C -0.243 174.652 174.900 -0.008 0.000 1.238 63 G CA -0.688 44.408 45.100 -0.008 0.000 0.994 63 G HN 0.855 nan 8.290 nan 0.000 0.493 64 E N 0.564 120.759 120.200 -0.008 0.000 2.343 64 E HA 0.351 4.701 4.350 0.000 0.000 0.269 64 E C -1.924 174.670 176.600 -0.011 0.000 1.047 64 E CA -1.300 55.095 56.400 -0.008 0.000 0.874 64 E CB 0.447 30.143 29.700 -0.007 0.000 1.033 64 E HN 0.306 nan 8.360 nan 0.000 0.409 65 P HA 0.046 nan 4.420 nan 0.000 0.269 65 P C -0.648 176.638 177.300 -0.022 0.000 1.217 65 P CA -0.305 62.784 63.100 -0.017 0.000 0.783 65 P CB 0.553 32.242 31.700 -0.018 0.000 0.898 66 A N 1.828 124.630 122.820 -0.030 0.000 2.351 66 A HA 0.395 4.715 4.320 0.000 0.000 0.257 66 A C 0.296 177.843 177.584 -0.061 0.000 1.087 66 A CA -0.170 51.843 52.037 -0.040 0.000 0.798 66 A CB -0.252 18.723 19.000 -0.043 0.000 1.033 66 A HN 0.725 nan 8.150 nan 0.000 0.488 67 N N 0.617 119.275 118.700 -0.069 0.000 2.697 67 N HA 0.279 5.019 4.740 0.000 0.000 0.271 67 N C -2.253 173.194 175.510 -0.105 0.000 1.149 67 N CA -1.015 51.970 53.050 -0.110 0.000 0.939 67 N CB 1.637 40.093 38.487 -0.051 0.000 1.534 67 N HN 0.207 nan 8.380 nan 0.000 0.556 68 P HA -0.018 nan 4.420 nan 0.000 0.226 68 P C 0.879 178.212 177.300 0.056 0.000 1.153 68 P CA 0.935 63.954 63.100 -0.134 0.000 0.777 68 P CB 0.123 31.674 31.700 -0.248 0.000 0.794 69 F N 0.411 120.363 119.950 0.003 0.000 2.317 69 F HA 0.186 4.713 4.527 0.000 0.000 0.293 69 F C 1.577 177.379 175.800 0.002 0.000 1.085 69 F CA -0.375 57.627 58.000 0.002 0.000 1.390 69 F CB -0.034 38.967 39.000 0.002 0.000 1.077 69 F HN -0.149 nan 8.300 nan 0.000 0.517 70 A N 0.095 123.021 122.820 0.177 0.000 2.305 70 A HA 0.572 4.892 4.320 0.000 0.000 0.322 70 A C 0.101 177.723 177.584 0.063 0.000 1.187 70 A CA -0.163 51.932 52.037 0.097 0.000 0.825 70 A CB 0.864 19.908 19.000 0.072 0.000 1.164 70 A HN 0.165 nan 8.150 nan 0.000 0.498 71 T N 1.479 116.063 114.554 0.050 0.000 3.425 71 T HA 0.259 4.609 4.350 0.000 0.000 0.225 71 T C -1.181 173.534 174.700 0.025 0.000 0.992 71 T CA 0.348 62.470 62.100 0.037 0.000 1.174 71 T CB -1.592 67.301 68.868 0.042 0.000 1.240 71 T HN 0.610 nan 8.240 nan 0.000 0.350 72 P HA 0.036 nan 4.420 nan 0.000 0.283 72 P C -0.632 176.674 177.300 0.010 0.000 1.613 72 P CA 0.056 63.168 63.100 0.019 0.000 1.293 72 P CB -0.030 31.681 31.700 0.018 0.000 0.976 73 L N -2.783 118.444 121.223 0.007 0.000 3.671 73 L HA -0.199 4.141 4.340 0.000 0.000 0.609 73 L C -0.003 176.862 176.870 -0.008 0.000 1.251 73 L CA 1.060 55.900 54.840 -0.001 0.000 0.934 73 L CB -2.830 39.229 42.059 -0.000 0.000 1.496 73 L HN 0.750 nan 8.230 nan 0.000 0.854 74 E N -0.678 119.514 120.200 -0.012 0.000 8.389 74 E HA -0.117 4.233 4.350 0.000 0.000 0.468 74 E C 0.350 176.930 176.600 -0.034 0.000 0.993 74 E CA 1.021 57.403 56.400 -0.030 0.000 1.743 74 E CB -0.340 29.338 29.700 -0.036 0.000 0.996 74 E HN 0.466 nan 8.360 nan 0.000 0.262 75 I N 0.568 121.098 120.570 -0.067 0.000 4.818 75 I HA 0.041 4.211 4.170 0.000 0.000 0.403 75 I C -0.811 175.210 176.117 -0.159 0.000 0.873 75 I CA 0.006 61.262 61.300 -0.074 0.000 1.509 75 I CB 0.118 38.100 38.000 -0.029 0.000 2.852 75 I HN 0.460 nan 8.210 nan 0.000 0.867 76 L N 4.057 125.110 121.223 -0.284 0.000 4.110 76 L HA -0.109 4.231 4.340 0.000 0.000 0.521 76 L C -1.895 174.771 176.870 -0.339 0.000 1.196 76 L CA 0.935 55.459 54.840 -0.526 0.000 0.615 76 L CB -1.039 40.775 42.059 -0.408 0.000 0.738 76 L HN 0.271 nan 8.230 nan 0.000 0.985 77 P HA 0.105 nan 4.420 nan 0.000 0.284 77 P C 0.688 177.926 177.300 -0.104 0.000 1.343 77 P CA -0.319 62.672 63.100 -0.181 0.000 0.826 77 P CB 1.527 33.139 31.700 -0.147 0.000 0.956 78 E N 3.013 123.129 120.200 -0.139 0.000 3.626 78 E HA -0.274 4.076 4.350 0.000 0.000 0.491 78 E C 0.601 176.960 176.600 -0.402 0.000 1.665 78 E CA 3.054 59.290 56.400 -0.274 0.000 1.182 78 E CB -1.210 28.176 29.700 -0.522 0.000 1.106 78 E HN 0.730 nan 8.360 nan 0.000 0.367 79 W N -1.514 119.058 121.300 -1.214 0.000 5.315 79 W HA 0.031 4.691 4.660 0.000 0.000 0.156 79 W C 1.787 177.532 176.519 -1.290 0.000 1.387 79 W CA 0.784 57.004 57.345 -1.875 0.000 1.815 79 W CB -1.167 27.573 29.460 -1.200 0.000 0.537 79 W HN 0.252 nan 8.180 nan 0.000 1.106 80 Y N 1.379 120.812 120.300 -1.445 0.000 2.651 80 Y HA 0.205 4.755 4.550 0.000 0.000 0.296 80 Y C 1.548 177.211 175.900 -0.395 0.000 1.150 80 Y CA 0.523 58.072 58.100 -0.919 0.000 1.348 80 Y CB -1.190 36.626 38.460 -1.073 0.000 0.983 80 Y HN 0.083 nan 8.280 nan 0.000 0.555 81 L N -0.932 120.180 121.223 -0.185 0.000 2.607 81 L HA 0.133 4.473 4.340 0.000 0.000 0.228 81 L C 1.675 178.688 176.870 0.239 0.000 1.123 81 L CA -0.034 54.866 54.840 0.100 0.000 0.890 81 L CB -1.118 41.006 42.059 0.108 0.000 1.103 81 L HN 0.336 nan 8.230 nan 0.000 0.468 82 Y N 1.393 121.708 120.300 0.026 0.000 2.070 82 Y HA -0.204 4.346 4.550 0.000 0.000 0.280 82 Y C 0.060 176.024 175.900 0.108 0.000 1.148 82 Y CA 1.061 59.213 58.100 0.087 0.000 1.125 82 Y CB -1.543 36.959 38.460 0.070 0.000 0.975 82 Y HN 0.233 nan 8.280 nan 0.000 0.492 83 P HA -0.178 nan 4.420 nan 0.000 0.215 83 P C 1.635 178.985 177.300 0.084 0.000 1.157 83 P CA 2.079 65.242 63.100 0.104 0.000 0.874 83 P CB -0.270 31.476 31.700 0.077 0.000 0.790 84 V N -0.536 119.447 119.914 0.113 0.000 2.343 84 V HA -0.227 3.893 4.120 0.000 0.000 0.247 84 V C 2.600 178.762 176.094 0.112 0.000 1.051 84 V CA 1.971 64.326 62.300 0.091 0.000 1.036 84 V CB -1.775 30.106 31.823 0.097 0.000 0.654 84 V HN -0.039 nan 8.190 nan 0.000 0.451 85 F N 1.463 121.432 119.950 0.032 0.000 2.146 85 F HA -0.215 4.312 4.527 0.000 0.000 0.298 85 F C 2.597 178.372 175.800 -0.042 0.000 1.096 85 F CA 2.090 60.096 58.000 0.010 0.000 1.275 85 F CB -0.246 38.782 39.000 0.046 0.000 1.008 85 F HN 0.191 nan 8.300 nan 0.000 0.480 86 Q N 0.971 120.791 119.800 0.032 0.000 2.297 86 Q HA -0.165 4.175 4.340 0.000 0.000 0.208 86 Q C 1.652 177.516 176.000 -0.228 0.000 0.981 86 Q CA 2.070 57.784 55.803 -0.148 0.000 0.876 86 Q CB -0.497 28.165 28.738 -0.127 0.000 0.921 86 Q HN 0.664 nan 8.270 nan 0.000 0.446 87 I N -1.046 119.429 120.570 -0.158 0.000 2.272 87 I HA -0.178 3.992 4.170 0.000 0.000 0.235 87 I C 1.590 177.610 176.117 -0.161 0.000 1.071 87 I CA 0.321 61.541 61.300 -0.133 0.000 1.374 87 I CB -0.371 37.591 38.000 -0.063 0.000 1.121 87 I HN 0.168 nan 8.210 nan 0.000 0.420 88 L N 1.274 122.405 121.223 -0.152 0.000 2.082 88 L HA -0.286 4.054 4.340 0.000 0.000 0.223 88 L C 2.609 179.344 176.870 -0.225 0.000 1.086 88 L CA 2.341 57.086 54.840 -0.159 0.000 0.793 88 L CB -1.023 40.955 42.059 -0.136 0.000 0.896 88 L HN 0.371 nan 8.230 nan 0.000 0.441 89 R N -2.259 118.008 120.500 -0.387 0.000 2.193 89 R HA 0.038 4.378 4.340 0.000 0.000 0.213 89 R C 2.205 178.362 176.300 -0.239 0.000 1.055 89 R CA 1.033 56.913 56.100 -0.366 0.000 0.995 89 R CB -0.556 29.384 30.300 -0.601 0.000 0.893 89 R HN 0.133 nan 8.270 nan 0.000 0.459 90 S N 1.537 117.107 115.700 -0.217 0.000 2.355 90 S HA 0.019 4.489 4.470 0.000 0.000 0.210 90 S C 0.680 175.224 174.600 -0.093 0.000 1.035 90 S CA 0.803 58.915 58.200 -0.147 0.000 1.011 90 S CB -0.337 62.776 63.200 -0.145 0.000 1.000 90 S HN 0.383 nan 8.310 nan 0.000 0.423 91 L N 1.690 122.869 121.223 -0.074 0.000 2.462 91 L HA 0.390 4.730 4.340 0.000 0.000 0.272 91 L C -2.755 174.087 176.870 -0.048 0.000 1.166 91 L CA -1.524 53.290 54.840 -0.044 0.000 0.880 91 L CB -1.244 40.800 42.059 -0.026 0.000 1.142 91 L HN -0.070 nan 8.230 nan 0.000 0.473 92 P HA -0.069 nan 4.420 nan 0.000 0.238 92 P C 0.112 177.393 177.300 -0.031 0.000 1.090 92 P CA 0.696 63.776 63.100 -0.033 0.000 0.944 92 P CB -0.049 31.639 31.700 -0.020 0.000 0.881 93 N N 2.814 121.489 118.700 -0.042 0.000 1.210 93 N HA -0.348 4.392 4.740 0.000 0.000 0.144 93 N C 0.662 176.157 175.510 -0.025 0.000 0.324 93 N CA 2.219 55.247 53.050 -0.036 0.000 1.079 93 N CB -0.933 37.537 38.487 -0.028 0.000 1.507 93 N HN 0.436 nan 8.380 nan 0.000 0.432 94 K N -2.245 118.145 120.400 -0.016 0.000 1.970 94 K HA -0.235 4.085 4.320 0.000 0.000 0.407 94 K C 0.745 177.340 176.600 -0.008 0.000 1.724 94 K CA 1.851 58.133 56.287 -0.009 0.000 0.807 94 K CB -1.202 31.294 32.500 -0.007 0.000 1.153 94 K HN 0.524 nan 8.250 nan 0.000 0.789 95 L N -0.991 120.230 121.223 -0.004 0.000 2.766 95 L HA 0.245 4.585 4.340 0.000 0.000 0.242 95 L C 2.013 178.883 176.870 0.001 0.000 1.136 95 L CA -0.306 54.533 54.840 -0.001 0.000 0.933 95 L CB -0.026 42.035 42.059 0.002 0.000 1.241 95 L HN 0.462 nan 8.230 nan 0.000 0.522 96 L N 1.388 122.610 121.223 -0.000 0.000 2.046 96 L HA -0.082 4.259 4.340 0.000 0.000 0.208 96 L C 2.281 179.152 176.870 0.001 0.000 1.077 96 L CA 2.120 56.962 54.840 0.003 0.000 0.747 96 L CB -0.422 41.639 42.059 0.003 0.000 0.896 96 L HN 0.446 nan 8.230 nan 0.000 0.432 97 G N -0.761 108.034 108.800 -0.009 0.000 2.414 97 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 97 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 97 G C 1.570 176.467 174.900 -0.006 0.000 1.188 97 G CA 0.917 46.008 45.100 -0.015 0.000 0.783 97 G HN 0.290 nan 8.290 nan 0.000 0.537 98 V N 1.420 121.332 119.914 -0.004 0.000 2.252 98 V HA -0.168 3.952 4.120 0.000 0.000 0.249 98 V C 2.696 178.794 176.094 0.007 0.000 1.056 98 V CA 1.660 63.962 62.300 0.002 0.000 1.022 98 V CB -0.625 31.200 31.823 0.003 0.000 0.641 98 V HN 0.346 nan 8.190 nan 0.000 0.445 99 L N -0.490 120.738 121.223 0.008 0.000 2.083 99 L HA -0.156 4.184 4.340 0.000 0.000 0.209 99 L C 2.287 179.167 176.870 0.015 0.000 1.083 99 L CA 2.025 56.872 54.840 0.012 0.000 0.752 99 L CB -0.733 41.334 42.059 0.013 0.000 0.899 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 L N -0.251 120.980 121.223 0.014 0.000 2.017 100 L HA -0.267 4.073 4.340 0.000 0.000 0.208 100 L C 2.933 179.815 176.870 0.019 0.000 1.073 100 L CA 1.932 56.783 54.840 0.019 0.000 0.745 100 L CB -0.272 41.797 42.059 0.016 0.000 0.894 100 L HN 0.413 nan 8.230 nan 0.000 0.432 101 M N -1.845 117.763 119.600 0.013 0.000 2.319 101 M HA -0.022 4.458 4.480 0.000 0.000 0.265 101 M C 2.120 178.428 176.300 0.013 0.000 1.068 101 M CA 1.721 57.030 55.300 0.015 0.000 1.118 101 M CB -0.585 32.024 32.600 0.015 0.000 1.395 101 M HN 0.073 nan 8.290 nan 0.000 0.435 102 A N 0.864 123.692 122.820 0.013 0.000 2.015 102 A HA -0.038 4.282 4.320 0.000 0.000 0.219 102 A C 2.205 179.799 177.584 0.016 0.000 1.163 102 A CA 1.735 53.779 52.037 0.012 0.000 0.646 102 A CB -0.805 18.202 19.000 0.013 0.000 0.806 102 A HN 0.649 nan 8.150 nan 0.000 0.448 103 S N -0.220 115.492 115.700 0.021 0.000 2.474 103 S HA -0.079 4.391 4.470 0.000 0.000 0.235 103 S C 1.717 176.332 174.600 0.026 0.000 0.997 103 S CA 1.139 59.355 58.200 0.027 0.000 0.949 103 S CB -0.306 62.913 63.200 0.033 0.000 0.766 103 S HN 0.367 nan 8.310 nan 0.000 0.517 104 V N 3.070 122.995 119.914 0.018 0.000 2.270 104 V HA -0.087 4.033 4.120 0.000 0.000 0.245 104 V C -0.080 176.018 176.094 0.006 0.000 1.043 104 V CA 1.659 63.967 62.300 0.013 0.000 1.014 104 V CB -1.549 30.278 31.823 0.006 0.000 0.645 104 V HN 0.391 nan 8.190 nan 0.000 0.447 105 P HA -0.060 nan 4.420 nan 0.000 0.217 105 P C 1.955 179.256 177.300 0.002 0.000 1.154 105 P CA 1.361 64.457 63.100 -0.006 0.000 0.841 105 P CB 0.088 31.780 31.700 -0.014 0.000 0.790 106 L N -0.383 120.848 121.223 0.012 0.000 2.056 106 L HA -0.023 4.317 4.340 0.000 0.000 0.207 106 L C 2.941 179.830 176.870 0.032 0.000 1.078 106 L CA 1.843 56.697 54.840 0.024 0.000 0.749 106 L CB -1.753 40.324 42.059 0.030 0.000 0.901 106 L HN 0.051 nan 8.230 nan 0.000 0.433 107 G N 0.198 109.017 108.800 0.032 0.000 2.450 107 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 107 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 107 G C 1.529 176.447 174.900 0.030 0.000 1.130 107 G CA 0.549 45.673 45.100 0.040 0.000 0.760 107 G HN 0.101 nan 8.290 nan 0.000 0.557 108 L N 0.676 121.907 121.223 0.014 0.000 2.023 108 L HA 0.170 4.510 4.340 0.000 0.000 0.205 108 L C 2.820 179.661 176.870 -0.047 0.000 1.073 108 L CA 0.840 55.678 54.840 -0.004 0.000 0.745 108 L CB -0.838 41.218 42.059 -0.005 0.000 0.900 108 L HN 0.179 nan 8.230 nan 0.000 0.435 109 I N -0.628 119.915 120.570 -0.046 0.000 2.367 109 I HA -0.359 3.811 4.170 0.000 0.000 0.256 109 I C 2.038 178.039 176.117 -0.194 0.000 1.132 109 I CA 1.287 62.532 61.300 -0.091 0.000 1.397 109 I CB -0.255 37.738 38.000 -0.012 0.000 1.074 109 I HN 0.266 nan 8.210 nan 0.000 0.435 110 L N -0.837 120.348 121.223 -0.064 0.000 2.446 110 L HA -0.048 4.292 4.340 0.000 0.000 0.219 110 L C 2.379 179.203 176.870 -0.076 0.000 1.116 110 L CA 0.039 54.899 54.840 0.034 0.000 0.844 110 L CB -0.314 41.854 42.059 0.182 0.000 0.970 110 L HN 0.034 nan 8.230 nan 0.000 0.457 111 V N 1.178 121.026 119.914 -0.109 0.000 2.252 111 V HA -0.191 3.929 4.120 0.000 0.000 0.249 111 V C -0.142 175.887 176.094 -0.108 0.000 1.056 111 V CA 2.161 64.425 62.300 -0.060 0.000 1.022 111 V CB -1.754 30.051 31.823 -0.030 0.000 0.641 111 V HN 0.405 nan 8.190 nan 0.000 0.445 112 P HA -0.125 nan 4.420 nan 0.000 0.231 112 P C 1.116 178.375 177.300 -0.069 0.000 1.158 112 P CA 1.435 64.405 63.100 -0.216 0.000 0.763 112 P CB -0.095 31.411 31.700 -0.323 0.000 0.805 113 F N -1.003 118.972 119.950 0.041 0.000 2.505 113 F HA 0.085 4.612 4.527 0.000 0.000 0.289 113 F C 2.407 178.231 175.800 0.040 0.000 1.101 113 F CA -0.117 57.906 58.000 0.039 0.000 1.446 113 F CB -0.879 38.141 39.000 0.033 0.000 1.123 113 F HN -0.233 nan 8.300 nan 0.000 0.564 114 I N 0.168 120.861 120.570 0.204 0.000 2.330 114 I HA -0.120 4.050 4.170 0.000 0.000 0.229 114 I C 1.507 177.685 176.117 0.101 0.000 1.063 114 I CA 0.932 62.312 61.300 0.133 0.000 1.367 114 I CB -1.369 36.692 38.000 0.102 0.000 1.158 114 I HN -0.056 nan 8.210 nan 0.000 0.411 115 E N 1.579 121.826 120.200 0.079 0.000 2.412 115 E HA -0.137 4.213 4.350 0.000 0.000 0.207 115 E C 0.487 177.128 176.600 0.069 0.000 1.252 115 E CA 0.268 56.708 56.400 0.066 0.000 1.004 115 E CB -1.185 28.550 29.700 0.059 0.000 1.027 115 E HN 0.327 nan 8.360 nan 0.000 0.517 116 N N -0.125 118.629 118.700 0.091 0.000 2.761 116 N HA 0.080 4.820 4.740 0.000 0.000 0.317 116 N C 0.126 175.698 175.510 0.103 0.000 1.546 116 N CA -0.085 53.028 53.050 0.104 0.000 1.015 116 N CB 0.499 39.071 38.487 0.141 0.000 1.343 116 N HN 0.028 nan 8.380 nan 0.000 0.504 117 V N 0.462 120.427 119.914 0.084 0.000 3.477 117 V HA 0.299 4.419 4.120 0.000 0.000 0.297 117 V C -0.510 175.631 176.094 0.079 0.000 1.433 117 V CA 0.090 62.436 62.300 0.077 0.000 1.052 117 V CB 0.135 31.995 31.823 0.062 0.000 0.895 117 V HN 0.336 nan 8.190 nan 0.000 0.438 118 N N 1.676 120.424 118.700 0.079 0.000 3.170 118 N HA 0.218 4.958 4.740 0.000 0.000 0.305 118 N C 0.908 176.475 175.510 0.094 0.000 1.499 118 N CA -0.189 52.909 53.050 0.079 0.000 1.110 118 N CB 1.115 39.630 38.487 0.046 0.000 1.390 118 N HN 0.282 nan 8.380 nan 0.000 0.508 119 K N 0.171 120.646 120.400 0.125 0.000 2.186 119 K HA 0.064 4.384 4.320 0.000 0.000 0.202 119 K C 0.832 177.527 176.600 0.159 0.000 1.052 119 K CA 0.388 56.757 56.287 0.136 0.000 0.965 119 K CB -0.031 32.554 32.500 0.143 0.000 0.746 119 K HN 0.202 nan 8.250 nan 0.000 0.457 120 F N 2.272 122.228 119.950 0.010 0.000 2.811 120 F HA 0.021 4.548 4.527 0.000 0.000 0.301 120 F C -0.227 175.574 175.800 0.000 0.000 1.151 120 F CA 0.183 58.179 58.000 -0.006 0.000 1.412 120 F CB 0.195 39.189 39.000 -0.011 0.000 1.113 120 F HN 0.083 nan 8.300 nan 0.000 0.579 121 Q N -0.472 119.316 119.800 -0.020 0.000 2.378 121 Q HA 0.216 4.556 4.340 0.000 0.000 0.262 121 Q C -1.150 174.843 176.000 -0.012 0.000 0.978 121 Q CA -0.823 54.930 55.803 -0.084 0.000 0.918 121 Q CB 0.068 28.753 28.738 -0.089 0.000 1.415 121 Q HN 0.059 nan 8.270 nan 0.000 0.409 122 N N 2.863 121.565 118.700 0.005 0.000 2.356 122 N HA 0.136 4.876 4.740 0.000 0.000 0.252 122 N C -2.134 173.401 175.510 0.040 0.000 1.241 122 N CA -0.520 52.572 53.050 0.070 0.000 0.861 122 N CB 0.676 39.273 38.487 0.182 0.000 1.075 122 N HN 0.496 nan 8.380 nan 0.000 0.461 123 P HA 0.203 nan 4.420 nan 0.000 0.213 123 P C -1.012 176.346 177.300 0.097 0.000 1.861 123 P CA -0.200 62.923 63.100 0.039 0.000 1.076 123 P CB -0.257 31.470 31.700 0.046 0.000 1.867 124 F N 1.526 121.456 119.950 -0.033 0.000 2.856 124 F HA 0.286 4.813 4.527 0.000 0.000 0.338 124 F C 1.426 177.203 175.800 -0.038 0.000 1.005 124 F CA -0.237 57.731 58.000 -0.053 0.000 1.155 124 F CB 0.107 39.070 39.000 -0.060 0.000 1.010 124 F HN -0.137 nan 8.300 nan 0.000 0.587 125 R N 0.882 120.957 120.500 -0.707 0.000 2.237 125 R HA 0.263 4.603 4.340 0.000 0.000 0.195 125 R C 0.912 177.069 176.300 -0.238 0.000 0.956 125 R CA -0.267 55.477 56.100 -0.593 0.000 1.029 125 R CB -0.401 29.446 30.300 -0.755 0.000 0.972 125 R HN 0.125 nan 8.270 nan 0.000 0.493 126 R N 3.448 123.844 120.500 -0.174 0.000 2.507 126 R HA 0.041 4.381 4.340 0.000 0.000 0.341 126 R C -1.525 174.762 176.300 -0.022 0.000 0.960 126 R CA -1.065 54.992 56.100 -0.073 0.000 1.032 126 R CB 0.637 30.916 30.300 -0.035 0.000 0.933 126 R HN 0.127 nan 8.270 nan 0.000 0.418 127 P HA -0.122 nan 4.420 nan 0.000 0.217 127 P C 0.877 178.199 177.300 0.037 0.000 1.151 127 P CA 0.956 64.066 63.100 0.018 0.000 0.828 127 P CB -0.061 31.643 31.700 0.006 0.000 0.788 128 V N -3.205 116.723 119.914 0.024 0.000 3.366 128 V HA 0.409 4.529 4.120 0.000 0.000 0.325 128 V C 1.214 177.340 176.094 0.054 0.000 1.168 128 V CA 0.767 63.086 62.300 0.031 0.000 1.348 128 V CB -1.683 30.151 31.823 0.019 0.000 1.069 128 V HN 0.153 nan 8.190 nan 0.000 0.416 129 A N -0.193 122.672 122.820 0.075 0.000 1.687 129 A HA 0.183 4.503 4.320 0.000 0.000 0.158 129 A C 1.687 179.367 177.584 0.160 0.000 1.516 129 A CA 0.771 52.871 52.037 0.106 0.000 1.427 129 A CB -0.469 18.574 19.000 0.071 0.000 1.263 129 A HN 0.289 nan 8.150 nan 0.000 0.837 130 T N 1.370 115.999 114.554 0.124 0.000 2.565 130 T HA -0.208 4.142 4.350 0.000 0.000 0.265 130 T C 1.946 176.784 174.700 0.230 0.000 1.082 130 T CA 2.848 65.045 62.100 0.162 0.000 1.173 130 T CB -0.897 68.033 68.868 0.103 0.000 0.864 130 T HN 0.560 nan 8.240 nan 0.000 0.425 131 T N 2.371 117.019 114.554 0.155 0.000 2.624 131 T HA -0.138 4.212 4.350 0.000 0.000 0.268 131 T C 1.988 176.813 174.700 0.209 0.000 1.041 131 T CA 1.695 63.885 62.100 0.149 0.000 1.159 131 T CB -0.657 68.259 68.868 0.079 0.000 0.863 131 T HN 0.391 nan 8.240 nan 0.000 0.434 132 I N 0.066 120.751 120.570 0.192 0.000 2.226 132 I HA -0.118 4.052 4.170 0.000 0.000 0.245 132 I C 2.177 178.476 176.117 0.304 0.000 1.100 132 I CA 1.391 62.831 61.300 0.235 0.000 1.374 132 I CB -0.545 37.556 38.000 0.169 0.000 1.057 132 I HN 0.146 nan 8.210 nan 0.000 0.413 133 F N 2.227 122.259 119.950 0.137 0.000 2.026 133 F HA -0.229 4.298 4.527 0.000 0.000 0.296 133 F C 2.319 178.181 175.800 0.103 0.000 1.133 133 F CA 1.805 59.869 58.000 0.107 0.000 1.188 133 F CB -0.464 38.583 39.000 0.079 0.000 0.968 133 F HN -0.164 nan 8.300 nan 0.000 0.476 134 L N -0.516 120.887 121.223 0.301 0.000 1.997 134 L HA -0.275 4.065 4.340 0.000 0.000 0.216 134 L C 2.516 179.391 176.870 0.007 0.000 1.074 134 L CA 1.981 56.905 54.840 0.139 0.000 0.763 134 L CB -1.305 40.892 42.059 0.230 0.000 0.890 134 L HN 0.339 nan 8.230 nan 0.000 0.434 135 F N 1.292 121.239 119.950 -0.005 0.000 2.065 135 F HA -0.203 4.324 4.527 0.000 0.000 0.298 135 F C 2.231 178.002 175.800 -0.049 0.000 1.112 135 F CA 1.828 59.816 58.000 -0.021 0.000 1.212 135 F CB -0.870 38.129 39.000 -0.001 0.000 0.975 135 F HN -0.014 nan 8.300 nan 0.000 0.476 136 G N -1.406 107.195 108.800 -0.331 0.000 2.443 136 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 136 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 136 G C 1.542 176.218 174.900 -0.373 0.000 1.131 136 G CA 1.229 46.091 45.100 -0.396 0.000 0.775 136 G HN 0.539 nan 8.290 nan 0.000 0.547 137 T N -1.500 112.808 114.554 -0.410 0.000 3.148 137 T HA 0.204 4.554 4.350 0.000 0.000 0.253 137 T C 2.055 176.635 174.700 -0.201 0.000 1.134 137 T CA 0.335 62.232 62.100 -0.340 0.000 1.051 137 T CB 0.015 68.598 68.868 -0.475 0.000 0.959 137 T HN 0.004 nan 8.240 nan 0.000 0.525 138 L N 0.761 121.838 121.223 -0.243 0.000 2.145 138 L HA 0.280 4.620 4.340 0.000 0.000 0.201 138 L C 2.807 179.621 176.870 -0.094 0.000 1.075 138 L CA 0.863 55.610 54.840 -0.155 0.000 0.773 138 L CB -0.649 41.295 42.059 -0.192 0.000 0.936 138 L HN 0.119 nan 8.230 nan 0.000 0.451 139 V N -0.757 119.008 119.914 -0.249 0.000 2.287 139 V HA -0.344 3.776 4.120 0.000 0.000 0.248 139 V C 2.435 178.602 176.094 0.123 0.000 1.053 139 V CA 2.312 64.614 62.300 0.003 0.000 1.027 139 V CB -1.332 30.378 31.823 -0.187 0.000 0.646 139 V HN 0.472 nan 8.190 nan 0.000 0.447 140 T N 0.807 115.349 114.554 -0.021 0.000 2.597 140 T HA -0.219 4.131 4.350 0.000 0.000 0.267 140 T C 1.851 176.584 174.700 0.054 0.000 1.053 140 T CA 2.140 64.242 62.100 0.002 0.000 1.165 140 T CB -0.342 68.499 68.868 -0.045 0.000 0.863 140 T HN 0.209 nan 8.240 nan 0.000 0.427 141 I N -0.140 120.466 120.570 0.059 0.000 2.069 141 I HA -0.173 3.997 4.170 0.000 0.000 0.237 141 I C 2.258 178.462 176.117 0.145 0.000 1.053 141 I CA 1.311 62.668 61.300 0.096 0.000 1.311 141 I CB -1.592 36.456 38.000 0.081 0.000 1.030 141 I HN 0.473 nan 8.210 nan 0.000 0.398 142 W N 2.094 123.379 121.300 -0.025 0.000 2.290 142 W HA -0.269 4.391 4.660 0.000 0.000 0.318 142 W C 2.444 178.968 176.519 0.008 0.000 1.248 142 W CA 1.902 59.238 57.345 -0.015 0.000 1.263 142 W CB -0.833 28.602 29.460 -0.041 0.000 1.147 142 W HN 0.071 nan 8.180 nan 0.000 0.494 143 L N 0.433 121.535 121.223 -0.200 0.000 2.141 143 L HA 0.035 4.375 4.340 0.000 0.000 0.209 143 L C 1.945 178.736 176.870 -0.133 0.000 1.094 143 L CA 0.677 55.296 54.840 -0.368 0.000 0.763 143 L CB -1.630 40.312 42.059 -0.193 0.000 0.908 143 L HN 0.070 nan 8.230 nan 0.000 0.437 144 G N -0.371 108.441 108.800 0.020 0.000 2.527 144 G HA2 0.371 4.331 3.960 0.000 0.000 0.248 144 G HA3 0.371 4.331 3.960 0.000 0.000 0.248 144 G C 0.177 175.124 174.900 0.079 0.000 1.231 144 G CA -0.255 44.942 45.100 0.162 0.000 0.838 144 G HN 0.342 nan 8.290 nan 0.000 0.570 145 I N 0.286 120.910 120.570 0.090 0.000 5.845 145 I HA -0.236 3.934 4.170 0.000 0.000 0.126 145 I C 1.907 177.950 176.117 -0.123 0.000 1.818 145 I CA 0.073 61.357 61.300 -0.026 0.000 2.037 145 I CB -1.588 36.411 38.000 -0.001 0.000 3.400 145 I HN 0.915 nan 8.210 nan 0.000 0.169 146 G N 2.662 111.338 108.800 -0.206 0.000 2.869 146 G HA2 -0.061 3.899 3.960 0.000 0.000 0.240 146 G HA3 -0.061 3.899 3.960 0.000 0.000 0.240 146 G C 0.866 175.688 174.900 -0.130 0.000 1.143 146 G CA 1.450 46.469 45.100 -0.135 0.000 0.749 146 G HN 2.362 nan 8.290 nan 0.000 0.646 147 A N -2.371 120.382 122.820 -0.111 0.000 2.435 147 A HA 0.466 4.786 4.320 0.000 0.000 0.686 147 A C 0.577 178.125 177.584 -0.060 0.000 0.138 147 A CA 0.116 52.106 52.037 -0.078 0.000 0.024 147 A CB -1.421 17.526 19.000 -0.088 0.000 3.974 147 A HN 2.404 nan 8.150 nan 0.000 0.548 148 A N 3.792 126.589 122.820 -0.039 0.000 2.540 148 A HA 0.402 4.722 4.320 0.000 0.000 0.268 148 A C 1.519 179.086 177.584 -0.029 0.000 1.061 148 A CA 0.958 52.979 52.037 -0.028 0.000 0.821 148 A CB -0.947 18.043 19.000 -0.017 0.000 0.970 148 A HN 2.163 nan 8.150 nan 0.000 0.524 149 L N 3.697 124.899 121.223 -0.035 0.000 2.386 149 L HA -0.333 4.007 4.340 0.000 0.000 0.248 149 L C -0.063 176.790 176.870 -0.029 0.000 1.129 149 L CA 2.810 57.626 54.840 -0.041 0.000 0.812 149 L CB -2.642 39.397 42.059 -0.034 0.000 0.995 149 L HN 0.524 nan 8.230 nan 0.000 0.419 150 P HA -0.238 nan 4.420 nan 0.000 0.212 150 P C 1.608 178.910 177.300 0.003 0.000 1.174 150 P CA 1.945 65.042 63.100 -0.006 0.000 0.934 150 P CB -0.150 31.549 31.700 -0.002 0.000 0.791 151 L N 1.465 122.691 121.223 0.005 0.000 2.855 151 L HA 0.056 4.396 4.340 0.000 0.000 0.245 151 L C 0.835 177.715 176.870 0.015 0.000 1.276 151 L CA 0.541 55.391 54.840 0.017 0.000 1.118 151 L CB -1.602 40.468 42.059 0.017 0.000 1.444 151 L HN -0.040 nan 8.230 nan 0.000 0.440 152 D N -2.157 118.241 120.400 -0.003 0.000 2.400 152 D HA -0.080 4.560 4.640 0.000 0.000 0.243 152 D C 1.187 177.494 176.300 0.011 0.000 1.184 152 D CA 0.055 54.035 54.000 -0.033 0.000 0.853 152 D CB 0.360 41.110 40.800 -0.084 0.000 0.944 152 D HN 0.159 nan 8.370 nan 0.000 0.501 153 K N 0.363 120.811 120.400 0.080 0.000 1.984 153 K HA 0.005 4.325 4.320 0.000 0.000 0.219 153 K C 0.606 177.389 176.600 0.306 0.000 1.033 153 K CA 0.895 57.287 56.287 0.175 0.000 0.983 153 K CB -0.980 31.592 32.500 0.121 0.000 0.762 153 K HN 0.154 nan 8.250 nan 0.000 0.445 154 T N 0.259 114.944 114.554 0.219 0.000 0.554 154 T HA -0.232 4.118 4.350 0.000 0.000 0.773 154 T C 0.087 175.032 174.700 0.408 0.000 0.992 154 T CA 0.865 63.110 62.100 0.241 0.000 4.070 154 T CB -0.313 68.660 68.868 0.175 0.000 2.299 154 T HN 0.332 nan 8.240 nan 0.000 0.398 155 L N 0.000 121.367 121.223 0.239 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.873 54.840 0.056 0.000 0.813 155 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502