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 1v8o_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAVEYLVDAS ALYALAAHYD KWIKHREKLA ILHLTIYEAG NALWKEARLG DATA SEQUENCE RVDWAAASRH LKKVXSSFKV LEDPPLDEVX RVAVERGLTF YDASYAYVAE DATA SEQUENCE SSGLVLVTQD RELLAKTKGA IDVETLLVRL AAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 A N 0.839 123.662 122.820 0.005 0.000 2.132 2 A HA 0.454 4.774 4.320 0.000 0.000 0.213 2 A C 0.918 178.506 177.584 0.006 0.000 1.154 2 A CA 0.789 52.830 52.037 0.007 0.000 0.753 2 A CB -0.042 18.970 19.000 0.020 0.000 0.826 2 A HN 1.239 nan 8.150 nan 0.000 0.469 3 V N 1.469 121.389 119.914 0.010 0.000 2.509 3 V HA -0.048 4.072 4.120 0.000 0.000 0.297 3 V C 0.936 177.005 176.094 -0.041 0.000 1.014 3 V CA 0.988 63.298 62.300 0.017 0.000 1.127 3 V CB 0.266 32.106 31.823 0.028 0.000 0.925 3 V HN 0.653 nan 8.190 nan 0.000 0.480 4 E N 2.860 123.012 120.200 -0.081 0.000 2.391 4 E HA 0.180 4.530 4.350 0.000 0.000 0.206 4 E C -0.774 175.531 176.600 -0.491 0.000 0.851 4 E CA 0.184 56.380 56.400 -0.339 0.000 1.059 4 E CB 0.741 30.120 29.700 -0.534 0.000 1.065 4 E HN 0.744 nan 8.360 nan 0.000 0.512 5 Y N 0.286 120.595 120.300 0.015 0.000 2.446 5 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 5 Y C -0.624 175.310 175.900 0.057 0.000 0.984 5 Y CA -1.303 56.812 58.100 0.025 0.000 1.058 5 Y CB 1.509 39.978 38.460 0.016 0.000 1.220 5 Y HN -0.109 nan 8.280 nan 0.000 0.455 6 L N 3.729 125.085 121.223 0.221 0.000 2.276 6 L HA 0.649 4.989 4.340 0.000 0.000 0.286 6 L C -1.251 175.728 176.870 0.181 0.000 1.024 6 L CA -0.663 54.294 54.840 0.194 0.000 0.826 6 L CB 0.738 42.900 42.059 0.172 0.000 1.211 6 L HN 0.467 nan 8.230 nan 0.000 0.422 7 V N 5.114 125.126 119.914 0.163 0.000 2.439 7 V HA 0.414 4.534 4.120 0.000 0.000 0.282 7 V C -0.065 176.011 176.094 -0.029 0.000 1.039 7 V CA -0.624 61.701 62.300 0.042 0.000 0.913 7 V CB 1.401 33.243 31.823 0.032 0.000 0.983 7 V HN 0.888 nan 8.190 nan 0.000 0.460 8 D N 4.338 124.616 120.400 -0.204 0.000 2.539 8 D HA 0.510 5.150 4.640 0.000 0.000 0.276 8 D C 1.142 177.282 176.300 -0.267 0.000 1.206 8 D CA -0.017 53.709 54.000 -0.458 0.000 1.081 8 D CB 1.240 41.373 40.800 -1.110 0.000 1.142 8 D HN 0.420 nan 8.370 nan 0.000 0.595 9 A N 0.031 122.705 122.820 -0.245 0.000 1.865 9 A HA -0.162 4.158 4.320 0.000 0.000 0.217 9 A C 2.150 179.675 177.584 -0.099 0.000 1.191 9 A CA 3.000 54.968 52.037 -0.116 0.000 0.623 9 A CB -1.476 17.466 19.000 -0.097 0.000 0.826 9 A HN 0.680 nan 8.150 nan 0.000 0.444 10 S N 0.318 115.927 115.700 -0.153 0.000 2.383 10 S HA -0.044 4.426 4.470 0.000 0.000 0.229 10 S C 2.066 176.643 174.600 -0.038 0.000 1.030 10 S CA 1.546 59.679 58.200 -0.111 0.000 1.002 10 S CB -0.744 62.387 63.200 -0.115 0.000 0.829 10 S HN 0.934 nan 8.310 nan 0.000 0.467 11 A N 2.314 125.085 122.820 -0.083 0.000 1.872 11 A HA 0.157 4.477 4.320 0.000 0.000 0.214 11 A C 2.255 179.797 177.584 -0.069 0.000 1.187 11 A CA 1.233 53.224 52.037 -0.076 0.000 0.614 11 A CB -0.907 18.023 19.000 -0.117 0.000 0.826 11 A HN 0.454 nan 8.150 nan 0.000 0.442 12 L N -1.287 119.873 121.223 -0.104 0.000 2.051 12 L HA -0.229 4.111 4.340 0.000 0.000 0.214 12 L C 2.365 179.234 176.870 -0.002 0.000 1.076 12 L CA 2.234 56.977 54.840 -0.161 0.000 0.758 12 L CB -1.311 40.640 42.059 -0.179 0.000 0.890 12 L HN 0.516 nan 8.230 nan 0.000 0.433 13 Y N -0.043 120.207 120.300 -0.084 0.000 2.089 13 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 13 Y C 2.650 178.554 175.900 0.008 0.000 1.139 13 Y CA 1.734 59.820 58.100 -0.024 0.000 1.123 13 Y CB -1.007 37.440 38.460 -0.022 0.000 0.980 13 Y HN 0.268 nan 8.280 nan 0.000 0.493 14 A N 0.185 123.105 122.820 0.167 0.000 1.869 14 A HA -0.251 4.069 4.320 0.000 0.000 0.218 14 A C 2.351 180.031 177.584 0.161 0.000 1.203 14 A CA 2.209 54.328 52.037 0.137 0.000 0.638 14 A CB -1.359 17.706 19.000 0.108 0.000 0.831 14 A HN 0.485 nan 8.150 nan 0.000 0.450 15 L N -0.716 120.563 121.223 0.093 0.000 2.013 15 L HA -0.262 4.078 4.340 0.000 0.000 0.212 15 L C 2.875 179.957 176.870 0.353 0.000 1.073 15 L CA 1.203 56.098 54.840 0.091 0.000 0.753 15 L CB -0.563 41.289 42.059 -0.346 0.000 0.890 15 L HN 0.452 nan 8.230 nan 0.000 0.432 16 A N -0.451 122.504 122.820 0.226 0.000 2.285 16 A HA -0.034 4.286 4.320 0.000 0.000 0.214 16 A C 1.707 179.406 177.584 0.192 0.000 1.188 16 A CA 1.570 53.771 52.037 0.272 0.000 0.707 16 A CB -0.644 18.367 19.000 0.019 0.000 0.771 16 A HN 0.457 nan 8.150 nan 0.000 0.488 17 A N -1.961 120.927 122.820 0.112 0.000 2.610 17 A HA 0.442 4.762 4.320 0.000 0.000 0.291 17 A C 0.466 177.893 177.584 -0.263 0.000 1.116 17 A CA -0.231 51.751 52.037 -0.091 0.000 0.963 17 A CB 0.253 19.130 19.000 -0.205 0.000 1.220 17 A HN 0.456 nan 8.150 nan 0.000 0.530 18 H N -2.476 116.803 119.070 0.347 0.000 2.985 18 H HA 0.062 4.618 4.556 0.000 0.000 0.246 18 H C 0.785 176.273 175.328 0.266 0.000 1.181 18 H CA -0.403 55.833 56.048 0.314 0.000 0.972 18 H CB -0.386 29.589 29.762 0.355 0.000 2.016 18 H HN 0.513 nan 8.280 nan 0.000 0.672 19 Y N 3.531 123.925 120.300 0.158 0.000 2.062 19 Y HA -0.371 4.179 4.550 0.000 0.000 0.273 19 Y C 2.310 177.720 175.900 -0.817 0.000 1.206 19 Y CA 2.690 60.526 58.100 -0.440 0.000 1.125 19 Y CB 0.105 38.447 38.460 -0.197 0.000 0.951 19 Y HN 0.338 nan 8.280 nan 0.000 0.501 20 D N -0.361 119.842 120.400 -0.328 0.000 2.144 20 D HA -0.216 4.424 4.640 0.000 0.000 0.199 20 D C 1.569 177.650 176.300 -0.365 0.000 0.984 20 D CA 1.666 55.456 54.000 -0.349 0.000 0.834 20 D CB -0.600 40.138 40.800 -0.104 0.000 0.955 20 D HN 0.410 nan 8.370 nan 0.000 0.465 21 K N -0.242 120.041 120.400 -0.195 0.000 2.574 21 K HA -0.034 4.286 4.320 0.000 0.000 0.193 21 K C 1.156 177.782 176.600 0.043 0.000 1.035 21 K CA 0.866 57.134 56.287 -0.033 0.000 0.982 21 K CB -0.056 32.512 32.500 0.113 0.000 0.795 21 K HN 0.573 nan 8.250 nan 0.000 0.491 22 W N -2.413 118.844 121.300 -0.071 0.000 2.120 22 W HA 0.182 4.842 4.660 0.000 0.000 0.227 22 W C 0.783 177.183 176.519 -0.199 0.000 0.910 22 W CA -0.425 56.894 57.345 -0.042 0.000 1.111 22 W CB -0.613 28.837 29.460 -0.016 0.000 0.887 22 W HN -0.153 nan 8.180 nan 0.000 0.598 23 I N 3.284 123.185 120.570 -1.116 0.000 2.502 23 I HA -0.210 3.960 4.170 0.000 0.000 0.258 23 I C 2.370 178.195 176.117 -0.488 0.000 1.172 23 I CA 1.766 62.448 61.300 -1.031 0.000 1.430 23 I CB -0.293 36.824 38.000 -1.472 0.000 1.086 23 I HN -0.038 nan 8.210 nan 0.000 0.440 24 K N -0.710 119.412 120.400 -0.463 0.000 2.362 24 K HA -0.138 4.182 4.320 0.000 0.000 0.200 24 K C 0.947 177.257 176.600 -0.484 0.000 1.046 24 K CA 1.036 57.044 56.287 -0.464 0.000 0.952 24 K CB -0.080 32.086 32.500 -0.556 0.000 0.753 24 K HN 0.521 nan 8.250 nan 0.000 0.466 25 H N -0.220 118.826 119.070 -0.041 0.000 2.592 25 H HA 0.068 4.624 4.556 0.000 0.000 0.279 25 H C 1.331 176.667 175.328 0.012 0.000 1.089 25 H CA 0.114 56.170 56.048 0.013 0.000 1.150 25 H CB 0.498 30.293 29.762 0.055 0.000 1.575 25 H HN 0.282 nan 8.280 nan 0.000 0.547 26 R N 1.807 122.329 120.500 0.037 0.000 2.165 26 R HA -0.208 4.132 4.340 0.000 0.000 0.254 26 R C 1.654 177.924 176.300 -0.051 0.000 1.153 26 R CA 2.125 58.197 56.100 -0.047 0.000 0.971 26 R CB -0.464 29.782 30.300 -0.091 0.000 0.878 26 R HN 0.261 nan 8.270 nan 0.000 0.449 27 E N 1.755 121.957 120.200 0.002 0.000 2.333 27 E HA -0.196 4.154 4.350 0.000 0.000 0.198 27 E C 1.139 177.768 176.600 0.049 0.000 1.007 27 E CA 1.412 57.824 56.400 0.021 0.000 0.845 27 E CB -0.108 29.607 29.700 0.025 0.000 0.766 27 E HN 0.602 nan 8.360 nan 0.000 0.507 28 K N -0.223 120.231 120.400 0.089 0.000 2.314 28 K HA 0.125 4.445 4.320 0.000 0.000 0.198 28 K C 0.066 176.770 176.600 0.175 0.000 1.045 28 K CA -0.100 56.269 56.287 0.135 0.000 0.988 28 K CB 0.277 32.904 32.500 0.210 0.000 0.783 28 K HN 0.017 nan 8.250 nan 0.000 0.484 29 L N 0.608 121.891 121.223 0.101 0.000 2.312 29 L HA 0.374 4.714 4.340 0.000 0.000 0.281 29 L C -0.185 176.781 176.870 0.161 0.000 1.070 29 L CA -0.251 54.654 54.840 0.109 0.000 0.805 29 L CB 1.461 43.438 42.059 -0.137 0.000 1.174 29 L HN -0.038 nan 8.230 nan 0.000 0.434 30 A N 3.795 126.780 122.820 0.274 0.000 2.527 30 A HA 0.975 5.295 4.320 0.000 0.000 0.293 30 A C -0.817 176.931 177.584 0.272 0.000 1.117 30 A CA -0.490 51.701 52.037 0.257 0.000 0.723 30 A CB 1.673 20.760 19.000 0.145 0.000 1.313 30 A HN 0.705 nan 8.150 nan 0.000 0.411 31 I N -2.260 118.421 120.570 0.185 0.000 3.354 31 I HA 0.744 4.914 4.170 0.000 0.000 0.316 31 I C -1.343 174.805 176.117 0.051 0.000 1.182 31 I CA -1.164 60.212 61.300 0.126 0.000 0.942 31 I CB 1.669 39.691 38.000 0.036 0.000 1.299 31 I HN 0.543 nan 8.210 nan 0.000 0.473 32 L N 1.021 122.276 121.223 0.055 0.000 2.331 32 L HA 0.470 4.810 4.340 0.000 0.000 0.268 32 L C 1.252 178.108 176.870 -0.024 0.000 1.015 32 L CA -0.932 53.881 54.840 -0.045 0.000 0.807 32 L CB 1.028 43.001 42.059 -0.144 0.000 1.293 32 L HN 0.619 nan 8.230 nan 0.000 0.451 33 H N 0.522 119.654 119.070 0.102 0.000 2.387 33 H HA -0.113 4.443 4.556 0.000 0.000 0.299 33 H C 1.971 177.449 175.328 0.251 0.000 1.090 33 H CA 1.352 57.498 56.048 0.164 0.000 1.332 33 H CB 0.372 30.246 29.762 0.186 0.000 1.386 33 H HN 0.485 nan 8.280 nan 0.000 0.516 34 L N 0.774 122.183 121.223 0.309 0.000 2.043 34 L HA -0.223 4.117 4.340 0.000 0.000 0.212 34 L C 2.158 179.198 176.870 0.284 0.000 1.075 34 L CA 1.733 56.751 54.840 0.297 0.000 0.752 34 L CB -0.500 41.657 42.059 0.164 0.000 0.891 34 L HN 0.293 nan 8.230 nan 0.000 0.432 35 T N 0.374 115.069 114.554 0.235 0.000 2.699 35 T HA -0.234 4.116 4.350 0.000 0.000 0.268 35 T C 1.942 176.684 174.700 0.071 0.000 1.036 35 T CA 1.616 63.824 62.100 0.180 0.000 1.147 35 T CB -0.268 68.682 68.868 0.137 0.000 0.862 35 T HN 0.209 nan 8.240 nan 0.000 0.446 36 I N 0.470 121.048 120.570 0.013 0.000 2.091 36 I HA -0.193 3.977 4.170 0.000 0.000 0.239 36 I C 2.305 178.295 176.117 -0.211 0.000 1.061 36 I CA 1.821 63.029 61.300 -0.153 0.000 1.317 36 I CB -1.365 36.437 38.000 -0.330 0.000 1.031 36 I HN 0.303 nan 8.210 nan 0.000 0.401 37 Y N 1.200 121.527 120.300 0.044 0.000 2.145 37 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 37 Y C 2.723 178.616 175.900 -0.013 0.000 1.145 37 Y CA 1.312 59.416 58.100 0.007 0.000 1.148 37 Y CB -0.688 37.764 38.460 -0.013 0.000 0.981 37 Y HN 0.228 nan 8.280 nan 0.000 0.507 38 E N -0.005 120.266 120.200 0.119 0.000 2.085 38 E HA -0.238 4.112 4.350 0.000 0.000 0.194 38 E C 2.392 179.010 176.600 0.030 0.000 0.994 38 E CA 1.058 57.474 56.400 0.027 0.000 0.801 38 E CB -0.279 29.430 29.700 0.015 0.000 0.743 38 E HN 0.483 nan 8.360 nan 0.000 0.453 39 A N 0.805 123.662 122.820 0.062 0.000 1.929 39 A HA -0.043 4.277 4.320 0.000 0.000 0.216 39 A C 2.359 180.048 177.584 0.176 0.000 1.176 39 A CA 1.498 53.623 52.037 0.147 0.000 0.628 39 A CB -0.884 18.210 19.000 0.158 0.000 0.816 39 A HN 0.363 nan 8.150 nan 0.000 0.444 40 G N 0.019 108.877 108.800 0.096 0.000 2.421 40 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 40 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 40 G C 1.568 176.563 174.900 0.158 0.000 1.171 40 G CA 1.013 46.173 45.100 0.099 0.000 0.775 40 G HN 0.578 nan 8.290 nan 0.000 0.543 41 N N 1.190 119.967 118.700 0.129 0.000 2.166 41 N HA -0.105 4.635 4.740 0.000 0.000 0.186 41 N C 2.502 178.177 175.510 0.274 0.000 1.019 41 N CA 1.246 54.409 53.050 0.188 0.000 0.856 41 N CB -0.141 38.401 38.487 0.091 0.000 0.993 41 N HN 0.257 nan 8.380 nan 0.000 0.426 42 A N 2.090 124.992 122.820 0.137 0.000 1.858 42 A HA -0.102 4.218 4.320 0.000 0.000 0.216 42 A C 2.350 180.024 177.584 0.150 0.000 1.190 42 A CA 0.770 52.834 52.037 0.044 0.000 0.617 42 A CB -0.957 17.912 19.000 -0.219 0.000 0.827 42 A HN 0.366 nan 8.150 nan 0.000 0.443 43 L N -1.602 119.788 121.223 0.277 0.000 2.042 43 L HA -0.220 4.120 4.340 0.000 0.000 0.210 43 L C 2.437 179.434 176.870 0.212 0.000 1.076 43 L CA 2.553 57.563 54.840 0.284 0.000 0.749 43 L CB -0.563 41.659 42.059 0.272 0.000 0.893 43 L HN 0.807 nan 8.230 nan 0.000 0.432 44 W N 1.357 122.685 121.300 0.047 0.000 2.338 44 W HA -0.276 4.384 4.660 0.000 0.000 0.304 44 W C 2.510 179.018 176.519 -0.018 0.000 1.212 44 W CA 1.977 59.314 57.345 -0.014 0.000 1.264 44 W CB -0.249 29.189 29.460 -0.037 0.000 1.142 44 W HN -0.041 nan 8.180 nan 0.000 0.512 45 K N -0.102 120.175 120.400 -0.204 0.000 2.063 45 K HA -0.210 4.110 4.320 0.000 0.000 0.208 45 K C 1.946 178.365 176.600 -0.301 0.000 1.048 45 K CA 1.803 57.827 56.287 -0.438 0.000 0.928 45 K CB -0.321 32.082 32.500 -0.162 0.000 0.713 45 K HN 0.169 nan 8.250 nan 0.000 0.442 46 E N 0.329 120.458 120.200 -0.118 0.000 2.110 46 E HA -0.193 4.157 4.350 0.000 0.000 0.193 46 E C 2.012 178.564 176.600 -0.079 0.000 0.988 46 E CA 1.215 57.583 56.400 -0.053 0.000 0.804 46 E CB -0.155 29.573 29.700 0.047 0.000 0.745 46 E HN 0.332 nan 8.360 nan 0.000 0.458 47 A N 1.748 124.503 122.820 -0.108 0.000 1.873 47 A HA -0.134 4.186 4.320 0.000 0.000 0.215 47 A C 2.193 179.638 177.584 -0.231 0.000 1.186 47 A CA 0.941 52.922 52.037 -0.095 0.000 0.616 47 A CB -0.290 18.647 19.000 -0.106 0.000 0.823 47 A HN -0.009 nan 8.150 nan 0.000 0.442 48 R N -0.208 120.009 120.500 -0.472 0.000 2.105 48 R HA -0.041 4.299 4.340 0.000 0.000 0.239 48 R C 1.159 177.301 176.300 -0.263 0.000 1.135 48 R CA 1.036 56.855 56.100 -0.470 0.000 0.967 48 R CB -0.719 29.111 30.300 -0.784 0.000 0.861 48 R HN 0.568 nan 8.270 nan 0.000 0.442 49 L N 0.592 121.682 121.223 -0.223 0.000 2.805 49 L HA 0.214 4.554 4.340 0.000 0.000 0.237 49 L C 0.297 177.123 176.870 -0.073 0.000 1.252 49 L CA 0.004 54.765 54.840 -0.131 0.000 1.064 49 L CB -0.279 41.710 42.059 -0.118 0.000 1.361 49 L HN 0.239 nan 8.230 nan 0.000 0.474 50 G N 1.733 110.498 108.800 -0.058 0.000 2.883 50 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 50 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 50 G C -0.196 174.711 174.900 0.011 0.000 0.908 50 G CA -0.440 44.654 45.100 -0.010 0.000 0.978 50 G HN 0.348 nan 8.290 nan 0.000 0.365 51 R N 3.762 124.294 120.500 0.052 0.000 2.718 51 R HA 0.360 4.700 4.340 0.000 0.000 0.266 51 R C 1.541 177.891 176.300 0.084 0.000 1.776 51 R CA 0.102 56.237 56.100 0.059 0.000 1.567 51 R CB 0.251 30.590 30.300 0.066 0.000 1.336 51 R HN 0.632 nan 8.270 nan 0.000 0.619 52 V N 1.374 121.316 119.914 0.045 0.000 2.354 52 V HA -0.411 3.709 4.120 0.000 0.000 0.250 52 V C 0.808 176.874 176.094 -0.047 0.000 1.088 52 V CA 2.710 65.017 62.300 0.013 0.000 1.104 52 V CB -0.523 31.291 31.823 -0.015 0.000 0.847 52 V HN 0.776 nan 8.190 nan 0.000 0.468 53 D N -0.529 119.823 120.400 -0.080 0.000 3.139 53 D HA 0.069 4.709 4.640 0.000 0.000 0.268 53 D C 1.123 177.310 176.300 -0.188 0.000 1.322 53 D CA -0.307 53.570 54.000 -0.205 0.000 0.940 53 D CB -0.758 39.932 40.800 -0.182 0.000 1.050 53 D HN 0.771 nan 8.370 nan 0.000 0.503 54 W N 0.417 121.690 121.300 -0.046 0.000 2.374 54 W HA -0.065 4.595 4.660 0.000 0.000 0.288 54 W C 1.166 177.658 176.519 -0.044 0.000 1.218 54 W CA 0.657 57.982 57.345 -0.034 0.000 1.245 54 W CB -0.875 28.583 29.460 -0.003 0.000 1.126 54 W HN 0.221 nan 8.180 nan 0.000 0.545 55 A N 2.429 124.644 122.820 -1.007 0.000 1.828 55 A HA -0.037 4.283 4.320 0.000 0.000 0.215 55 A C 2.426 179.769 177.584 -0.402 0.000 1.203 55 A CA 3.077 54.549 52.037 -0.942 0.000 0.614 55 A CB -1.468 16.792 19.000 -1.233 0.000 0.844 55 A HN 0.333 nan 8.150 nan 0.000 0.445 56 A N -0.326 122.242 122.820 -0.420 0.000 1.892 56 A HA 0.026 4.346 4.320 0.000 0.000 0.218 56 A C 2.539 179.745 177.584 -0.630 0.000 1.188 56 A CA 2.806 54.587 52.037 -0.426 0.000 0.631 56 A CB -1.228 17.543 19.000 -0.383 0.000 0.822 56 A HN 1.256 nan 8.150 nan 0.000 0.447 57 A N 0.225 122.777 122.820 -0.447 0.000 1.883 57 A HA -0.139 4.181 4.320 0.000 0.000 0.217 57 A C 2.547 180.042 177.584 -0.148 0.000 1.186 57 A CA 2.667 54.509 52.037 -0.325 0.000 0.624 57 A CB -1.151 17.780 19.000 -0.115 0.000 0.822 57 A HN 1.179 nan 8.150 nan 0.000 0.444 58 S N -0.553 115.135 115.700 -0.020 0.000 2.399 58 S HA -0.184 4.286 4.470 0.000 0.000 0.231 58 S C 2.010 176.630 174.600 0.033 0.000 1.022 58 S CA 1.364 59.609 58.200 0.076 0.000 0.983 58 S CB -0.418 62.911 63.200 0.216 0.000 0.803 58 S HN 0.585 nan 8.310 nan 0.000 0.480 59 R N 0.137 120.619 120.500 -0.029 0.000 2.090 59 R HA 0.050 4.390 4.340 0.000 0.000 0.228 59 R C 2.366 178.739 176.300 0.121 0.000 1.110 59 R CA 1.598 57.716 56.100 0.030 0.000 0.973 59 R CB -0.342 29.966 30.300 0.013 0.000 0.869 59 R HN 0.706 nan 8.270 nan 0.000 0.440 60 H N -0.230 118.814 119.070 -0.043 0.000 2.389 60 H HA -0.080 4.476 4.556 0.000 0.000 0.299 60 H C 2.175 177.470 175.328 -0.054 0.000 1.081 60 H CA 0.702 56.707 56.048 -0.072 0.000 1.345 60 H CB 0.169 29.876 29.762 -0.093 0.000 1.393 60 H HN 0.145 nan 8.280 nan 0.000 0.520 61 L N 1.273 122.545 121.223 0.082 0.000 2.083 61 L HA -0.187 4.153 4.340 0.000 0.000 0.209 61 L C 2.516 179.421 176.870 0.058 0.000 1.083 61 L CA 1.233 56.093 54.840 0.034 0.000 0.752 61 L CB -0.213 41.849 42.059 0.005 0.000 0.899 61 L HN 0.233 nan 8.230 nan 0.000 0.433 62 K N 0.285 120.723 120.400 0.064 0.000 2.002 62 K HA -0.238 4.082 4.320 0.000 0.000 0.209 62 K C 2.092 178.743 176.600 0.084 0.000 1.048 62 K CA 1.662 57.987 56.287 0.065 0.000 0.930 62 K CB 0.025 32.561 32.500 0.059 0.000 0.714 62 K HN 0.250 nan 8.250 nan 0.000 0.438 63 K N 0.489 120.933 120.400 0.074 0.000 2.002 63 K HA -0.070 4.250 4.320 0.000 0.000 0.209 63 K C 1.344 178.028 176.600 0.139 0.000 1.048 63 K CA 1.006 57.335 56.287 0.070 0.000 0.930 63 K CB -0.344 32.154 32.500 -0.004 0.000 0.714 63 K HN -0.031 nan 8.250 nan 0.000 0.438 67 S N 0.543 116.443 115.700 0.333 0.000 2.548 67 S HA 0.452 4.922 4.470 0.000 0.000 0.215 67 S C -0.027 174.641 174.600 0.113 0.000 0.976 67 S CA -0.338 57.987 58.200 0.208 0.000 0.908 67 S CB -0.600 62.722 63.200 0.204 0.000 0.781 67 S HN 0.374 nan 8.310 nan 0.000 0.519 68 F N 2.666 122.707 119.950 0.152 0.000 2.404 68 F HA 0.536 5.063 4.527 0.000 0.000 0.345 68 F C 0.512 176.354 175.800 0.071 0.000 1.110 68 F CA -1.273 56.792 58.000 0.108 0.000 1.130 68 F CB 1.011 40.058 39.000 0.077 0.000 1.129 68 F HN -0.039 nan 8.300 nan 0.000 0.500 69 K N 1.620 122.135 120.400 0.191 0.000 2.258 69 K HA 0.497 4.817 4.320 0.000 0.000 0.264 69 K C -1.243 175.422 176.600 0.109 0.000 1.007 69 K CA -0.280 56.080 56.287 0.122 0.000 0.941 69 K CB 0.730 33.280 32.500 0.083 0.000 0.966 69 K HN 0.463 nan 8.250 nan 0.000 0.480 70 V N 5.777 125.713 119.914 0.036 0.000 2.378 70 V HA 0.265 4.385 4.120 0.000 0.000 0.288 70 V C 0.016 176.060 176.094 -0.084 0.000 1.016 70 V CA -0.850 61.405 62.300 -0.075 0.000 0.840 70 V CB 0.976 32.668 31.823 -0.219 0.000 0.994 70 V HN 0.685 nan 8.190 nan 0.000 0.431 71 L N 3.043 124.229 121.223 -0.060 0.000 2.475 71 L HA 0.410 4.750 4.340 0.000 0.000 0.253 71 L C 0.823 177.693 176.870 -0.000 0.000 1.198 71 L CA -0.444 54.390 54.840 -0.010 0.000 0.814 71 L CB 0.514 42.580 42.059 0.013 0.000 1.134 71 L HN 0.596 nan 8.230 nan 0.000 0.478 72 E N 0.054 120.298 120.200 0.073 0.000 2.374 72 E HA 0.077 4.427 4.350 0.000 0.000 0.260 72 E C -1.059 175.629 176.600 0.146 0.000 1.101 72 E CA -0.748 55.738 56.400 0.143 0.000 0.907 72 E CB 0.585 30.354 29.700 0.116 0.000 1.014 72 E HN 0.381 nan 8.360 nan 0.000 0.427 73 D N 2.391 122.904 120.400 0.188 0.000 2.424 73 D HA 0.111 4.751 4.640 0.000 0.000 0.244 73 D C -2.054 174.313 176.300 0.110 0.000 1.134 73 D CA -0.983 53.106 54.000 0.149 0.000 0.881 73 D CB 0.302 41.185 40.800 0.138 0.000 1.191 73 D HN 0.124 nan 8.370 nan 0.000 0.445 74 P HA 0.244 nan 4.420 nan 0.000 0.272 74 P C -2.558 174.761 177.300 0.031 0.000 1.240 74 P CA -1.055 62.104 63.100 0.097 0.000 0.791 74 P CB -0.136 31.600 31.700 0.060 0.000 0.978 75 P HA 0.171 nan 4.420 nan 0.000 0.282 75 P C 0.819 178.087 177.300 -0.052 0.000 1.262 75 P CA -0.270 62.809 63.100 -0.035 0.000 0.773 75 P CB 0.466 32.134 31.700 -0.053 0.000 0.879 76 L N 2.401 123.655 121.223 0.051 0.000 2.089 76 L HA -0.309 4.031 4.340 0.000 0.000 0.213 76 L C 1.681 178.601 176.870 0.084 0.000 1.079 76 L CA 1.957 56.902 54.840 0.175 0.000 0.758 76 L CB -0.399 41.692 42.059 0.053 0.000 0.891 76 L HN 0.325 nan 8.230 nan 0.000 0.433 77 D N -0.045 120.345 120.400 -0.017 0.000 2.321 77 D HA -0.275 4.365 4.640 0.000 0.000 0.194 77 D C 2.052 178.288 176.300 -0.108 0.000 1.013 77 D CA 2.137 56.106 54.000 -0.051 0.000 0.863 77 D CB -0.072 40.694 40.800 -0.058 0.000 1.011 77 D HN 0.421 nan 8.370 nan 0.000 0.457 78 E N 0.006 120.054 120.200 -0.254 0.000 2.072 78 E HA -0.057 4.293 4.350 0.000 0.000 0.191 78 E C 1.373 177.699 176.600 -0.456 0.000 0.985 78 E CA 0.103 56.251 56.400 -0.421 0.000 0.801 78 E CB -0.539 28.635 29.700 -0.877 0.000 0.750 78 E HN 0.196 nan 8.360 nan 0.000 0.452 82 V N 2.285 122.186 119.914 -0.022 0.000 2.392 82 V HA -0.241 3.879 4.120 0.000 0.000 0.249 82 V C 2.529 178.619 176.094 -0.007 0.000 1.059 82 V CA 2.523 64.825 62.300 0.003 0.000 1.051 82 V CB -0.663 31.175 31.823 0.024 0.000 0.658 82 V HN 0.506 nan 8.190 nan 0.000 0.455 83 A N -0.005 122.799 122.820 -0.028 0.000 1.841 83 A HA -0.152 4.168 4.320 0.000 0.000 0.214 83 A C 2.379 179.970 177.584 0.012 0.000 1.195 83 A CA 2.059 54.091 52.037 -0.009 0.000 0.611 83 A CB -0.842 18.160 19.000 0.002 0.000 0.835 83 A HN 0.313 nan 8.150 nan 0.000 0.443 84 V N 0.385 120.309 119.914 0.017 0.000 2.380 84 V HA -0.301 3.819 4.120 0.000 0.000 0.251 84 V C 2.400 178.501 176.094 0.012 0.000 1.063 84 V CA 2.439 64.748 62.300 0.015 0.000 1.055 84 V CB -0.950 30.881 31.823 0.013 0.000 0.657 84 V HN 0.636 nan 8.190 nan 0.000 0.455 85 E N -0.103 120.104 120.200 0.012 0.000 2.076 85 E HA -0.065 4.285 4.350 0.000 0.000 0.190 85 E C 2.146 178.755 176.600 0.014 0.000 0.979 85 E CA 0.623 57.030 56.400 0.012 0.000 0.807 85 E CB -0.079 29.629 29.700 0.014 0.000 0.761 85 E HN 0.541 nan 8.360 nan 0.000 0.454 86 R N 0.011 120.521 120.500 0.015 0.000 2.334 86 R HA 0.127 4.467 4.340 0.000 0.000 0.220 86 R C 0.700 177.010 176.300 0.017 0.000 0.917 86 R CA 0.441 56.551 56.100 0.017 0.000 1.073 86 R CB 0.563 30.875 30.300 0.020 0.000 1.056 86 R HN 0.183 nan 8.270 nan 0.000 0.506 87 G N 1.728 110.538 108.800 0.017 0.000 2.249 87 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 87 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 87 G C -0.040 174.874 174.900 0.023 0.000 1.036 87 G CA 0.156 45.267 45.100 0.019 0.000 0.824 87 G HN 0.197 nan 8.290 nan 0.000 0.504 88 L N 0.253 121.490 121.223 0.023 0.000 2.334 88 L HA 0.697 5.037 4.340 0.000 0.000 0.270 88 L C 1.375 178.265 176.870 0.033 0.000 1.018 88 L CA -0.581 54.278 54.840 0.031 0.000 0.811 88 L CB 1.648 43.724 42.059 0.027 0.000 1.271 88 L HN 0.340 nan 8.230 nan 0.000 0.443 89 T N -2.677 111.909 114.554 0.053 0.000 2.828 89 T HA 0.111 4.461 4.350 0.000 0.000 0.290 89 T C 0.843 175.559 174.700 0.026 0.000 1.019 89 T CA -0.268 61.865 62.100 0.056 0.000 1.031 89 T CB 0.642 69.575 68.868 0.109 0.000 1.001 89 T HN 0.434 nan 8.240 nan 0.000 0.531 90 F N 0.655 120.499 119.950 -0.177 0.000 2.202 90 F HA -0.050 4.477 4.527 0.000 0.000 0.301 90 F C 1.758 177.475 175.800 -0.137 0.000 1.082 90 F CA 1.236 59.107 58.000 -0.215 0.000 1.313 90 F CB -0.549 38.239 39.000 -0.353 0.000 1.024 90 F HN 0.635 nan 8.300 nan 0.000 0.495 91 Y N 0.429 120.824 120.300 0.158 0.000 2.114 91 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 91 Y C 2.492 178.475 175.900 0.137 0.000 1.143 91 Y CA 1.446 59.628 58.100 0.136 0.000 1.135 91 Y CB -1.259 37.311 38.460 0.183 0.000 0.980 91 Y HN 0.024 nan 8.280 nan 0.000 0.499 92 D N -0.381 120.189 120.400 0.284 0.000 2.097 92 D HA -0.129 4.511 4.640 0.000 0.000 0.197 92 D C 2.302 178.694 176.300 0.154 0.000 0.984 92 D CA 1.450 55.597 54.000 0.245 0.000 0.826 92 D CB -0.598 40.288 40.800 0.143 0.000 0.973 92 D HN 0.286 nan 8.370 nan 0.000 0.460 93 A N 0.536 123.361 122.820 0.007 0.000 2.024 93 A HA -0.172 4.148 4.320 0.000 0.000 0.220 93 A C 2.409 179.924 177.584 -0.115 0.000 1.164 93 A CA 1.723 53.717 52.037 -0.072 0.000 0.643 93 A CB -0.447 18.450 19.000 -0.172 0.000 0.806 93 A HN 0.142 nan 8.150 nan 0.000 0.451 94 S N -1.408 114.164 115.700 -0.213 0.000 2.355 94 S HA -0.129 4.341 4.470 0.000 0.000 0.222 94 S C 1.778 176.296 174.600 -0.136 0.000 1.031 94 S CA 1.521 59.565 58.200 -0.261 0.000 0.993 94 S CB -0.540 62.449 63.200 -0.351 0.000 0.859 94 S HN 0.712 nan 8.310 nan 0.000 0.453 95 Y N 1.805 122.116 120.300 0.019 0.000 2.133 95 Y HA -0.112 4.438 4.550 0.000 0.000 0.287 95 Y C 2.750 178.666 175.900 0.027 0.000 1.134 95 Y CA 0.826 58.945 58.100 0.033 0.000 1.133 95 Y CB -0.876 37.602 38.460 0.030 0.000 0.987 95 Y HN 0.248 nan 8.280 nan 0.000 0.502 96 A N -0.254 122.675 122.820 0.181 0.000 1.903 96 A HA -0.324 3.996 4.320 0.000 0.000 0.219 96 A C 2.081 179.708 177.584 0.071 0.000 1.191 96 A CA 2.203 54.302 52.037 0.104 0.000 0.638 96 A CB -1.507 17.543 19.000 0.083 0.000 0.823 96 A HN 0.619 nan 8.150 nan 0.000 0.451 97 Y N 0.444 120.724 120.300 -0.033 0.000 2.089 97 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 97 Y C 2.472 178.353 175.900 -0.032 0.000 1.139 97 Y CA 2.081 60.153 58.100 -0.047 0.000 1.123 97 Y CB -0.621 37.786 38.460 -0.089 0.000 0.980 97 Y HN 0.058 nan 8.280 nan 0.000 0.493 98 V N 0.795 120.703 119.914 -0.010 0.000 2.252 98 V HA -0.409 3.711 4.120 0.000 0.000 0.249 98 V C 2.688 178.707 176.094 -0.124 0.000 1.056 98 V CA 2.129 64.379 62.300 -0.084 0.000 1.022 98 V CB -1.764 30.060 31.823 0.001 0.000 0.641 98 V HN 0.616 nan 8.190 nan 0.000 0.445 99 A N -0.727 122.071 122.820 -0.038 0.000 1.851 99 A HA -0.307 4.013 4.320 0.000 0.000 0.216 99 A C 2.215 179.750 177.584 -0.081 0.000 1.195 99 A CA 2.260 54.284 52.037 -0.021 0.000 0.622 99 A CB -0.711 18.316 19.000 0.044 0.000 0.831 99 A HN 0.613 nan 8.150 nan 0.000 0.444 100 E N -0.802 119.338 120.200 -0.101 0.000 2.058 100 E HA -0.179 4.171 4.350 0.000 0.000 0.194 100 E C 2.406 178.894 176.600 -0.186 0.000 0.997 100 E CA 1.360 57.688 56.400 -0.120 0.000 0.801 100 E CB -0.177 29.465 29.700 -0.097 0.000 0.746 100 E HN 0.601 nan 8.360 nan 0.000 0.450 101 S N 0.105 115.599 115.700 -0.343 0.000 2.343 101 S HA -0.116 4.354 4.470 0.000 0.000 0.219 101 S C 1.846 176.319 174.600 -0.212 0.000 1.033 101 S CA 1.487 59.463 58.200 -0.374 0.000 1.014 101 S CB -0.098 62.655 63.200 -0.745 0.000 0.915 101 S HN 0.088 nan 8.310 nan 0.000 0.435 102 S N 0.591 116.184 115.700 -0.179 0.000 2.803 102 S HA 0.291 4.761 4.470 0.000 0.000 0.226 102 S C 1.143 175.692 174.600 -0.085 0.000 0.962 102 S CA 0.515 58.654 58.200 -0.102 0.000 0.968 102 S CB -0.503 62.655 63.200 -0.071 0.000 0.786 102 S HN 0.947 nan 8.310 nan 0.000 0.527 103 G N 1.457 110.200 108.800 -0.095 0.000 2.321 103 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 103 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 103 G C -0.038 174.811 174.900 -0.085 0.000 1.018 103 G CA 0.280 45.331 45.100 -0.081 0.000 0.855 103 G HN 0.491 nan 8.290 nan 0.000 0.507 104 L N -1.233 119.942 121.223 -0.079 0.000 2.400 104 L HA 0.654 4.994 4.340 0.000 0.000 0.264 104 L C 0.710 177.539 176.870 -0.069 0.000 1.061 104 L CA -1.306 53.483 54.840 -0.085 0.000 0.799 104 L CB 1.730 43.764 42.059 -0.042 0.000 1.240 104 L HN -0.081 nan 8.230 nan 0.000 0.461 105 V N 2.672 122.530 119.914 -0.093 0.000 2.333 105 V HA 0.215 4.335 4.120 0.000 0.000 0.274 105 V C 0.113 176.281 176.094 0.123 0.000 1.028 105 V CA -0.377 61.922 62.300 -0.002 0.000 0.851 105 V CB 1.367 33.171 31.823 -0.031 0.000 1.000 105 V HN 0.428 nan 8.190 nan 0.000 0.456 106 L N 6.775 128.055 121.223 0.094 0.000 2.361 106 L HA 0.376 4.716 4.340 0.000 0.000 0.278 106 L C -0.453 176.471 176.870 0.090 0.000 1.113 106 L CA -0.085 54.817 54.840 0.103 0.000 0.849 106 L CB 1.295 43.403 42.059 0.082 0.000 1.155 106 L HN 0.403 nan 8.230 nan 0.000 0.452 107 V N 4.779 124.740 119.914 0.077 0.000 2.318 107 V HA 0.328 4.448 4.120 0.000 0.000 0.271 107 V C 0.294 176.358 176.094 -0.050 0.000 1.030 107 V CA -0.246 62.061 62.300 0.011 0.000 0.844 107 V CB 1.046 32.849 31.823 -0.033 0.000 1.015 107 V HN 0.846 nan 8.190 nan 0.000 0.460 108 T N 3.123 117.644 114.554 -0.055 0.000 2.906 108 T HA 0.426 4.776 4.350 0.000 0.000 0.295 108 T C 0.157 174.818 174.700 -0.065 0.000 1.075 108 T CA -0.322 61.722 62.100 -0.092 0.000 1.005 108 T CB 2.294 71.100 68.868 -0.104 0.000 1.136 108 T HN 0.528 nan 8.240 nan 0.000 0.498 109 Q N 1.023 120.781 119.800 -0.071 0.000 2.319 109 Q HA 0.263 4.603 4.340 0.000 0.000 0.209 109 Q C -0.077 175.899 176.000 -0.040 0.000 0.884 109 Q CA 0.030 55.807 55.803 -0.045 0.000 0.938 109 Q CB 0.376 29.092 28.738 -0.037 0.000 1.098 109 Q HN 0.627 nan 8.270 nan 0.000 0.517 110 D N 0.139 120.508 120.400 -0.051 0.000 2.339 110 D HA 0.015 4.655 4.640 0.000 0.000 0.256 110 D C 0.603 176.891 176.300 -0.021 0.000 1.214 110 D CA 0.056 54.034 54.000 -0.037 0.000 0.877 110 D CB 0.717 41.491 40.800 -0.044 0.000 1.111 110 D HN 0.127 nan 8.370 nan 0.000 0.478 111 R N 3.226 123.718 120.500 -0.013 0.000 2.091 111 R HA -0.188 4.152 4.340 0.000 0.000 0.238 111 R C 1.516 177.816 176.300 -0.001 0.000 1.136 111 R CA 1.037 57.133 56.100 -0.006 0.000 0.959 111 R CB -0.253 30.045 30.300 -0.003 0.000 0.856 111 R HN 0.460 nan 8.270 nan 0.000 0.437 112 E N 1.226 121.426 120.200 0.001 0.000 2.038 112 E HA -0.109 4.241 4.350 0.000 0.000 0.195 112 E C 2.062 178.668 176.600 0.010 0.000 1.000 112 E CA 1.013 57.417 56.400 0.008 0.000 0.803 112 E CB -0.353 29.354 29.700 0.012 0.000 0.750 112 E HN 0.196 nan 8.360 nan 0.000 0.448 113 L N -0.155 121.073 121.223 0.007 0.000 2.046 113 L HA -0.198 4.142 4.340 0.000 0.000 0.208 113 L C 2.412 179.289 176.870 0.011 0.000 1.077 113 L CA 0.853 55.700 54.840 0.013 0.000 0.747 113 L CB -0.275 41.785 42.059 0.001 0.000 0.896 113 L HN 0.253 nan 8.230 nan 0.000 0.432 114 L N -0.711 120.513 121.223 0.002 0.000 1.971 114 L HA -0.278 4.062 4.340 0.000 0.000 0.215 114 L C 2.829 179.704 176.870 0.009 0.000 1.072 114 L CA 1.575 56.418 54.840 0.004 0.000 0.758 114 L CB -0.695 41.363 42.059 -0.000 0.000 0.889 114 L HN 0.281 nan 8.230 nan 0.000 0.433 115 A N -0.089 122.736 122.820 0.008 0.000 1.873 115 A HA -0.261 4.059 4.320 0.000 0.000 0.218 115 A C 2.131 179.722 177.584 0.011 0.000 1.193 115 A CA 2.055 54.097 52.037 0.009 0.000 0.629 115 A CB -0.459 18.545 19.000 0.008 0.000 0.826 115 A HN 0.391 nan 8.150 nan 0.000 0.447 116 K N -0.368 120.041 120.400 0.015 0.000 2.458 116 K HA 0.098 4.418 4.320 0.000 0.000 0.194 116 K C -0.649 175.963 176.600 0.021 0.000 1.024 116 K CA 0.308 56.606 56.287 0.018 0.000 1.108 116 K CB 0.185 32.697 32.500 0.021 0.000 0.846 116 K HN 0.350 nan 8.250 nan 0.000 0.518 117 T N 1.091 115.657 114.554 0.020 0.000 2.815 117 T HA 0.159 4.509 4.350 0.000 0.000 0.289 117 T C -0.652 174.056 174.700 0.014 0.000 1.000 117 T CA -0.762 61.351 62.100 0.022 0.000 0.958 117 T CB 1.618 70.505 68.868 0.032 0.000 0.944 117 T HN -0.018 nan 8.240 nan 0.000 0.442 118 K N 2.123 122.528 120.400 0.007 0.000 2.430 118 K HA 0.291 4.611 4.320 0.000 0.000 0.280 118 K C 1.336 177.936 176.600 0.001 0.000 1.063 118 K CA 1.273 57.560 56.287 0.001 0.000 1.071 118 K CB -0.411 32.085 32.500 -0.007 0.000 0.899 118 K HN 0.930 nan 8.250 nan 0.000 0.473 119 G N 2.281 111.083 108.800 0.004 0.000 2.153 119 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 119 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 119 G C 0.169 175.081 174.900 0.020 0.000 0.994 119 G CA 0.162 45.267 45.100 0.007 0.000 0.698 119 G HN 0.889 nan 8.290 nan 0.000 0.521 120 A N -0.319 122.515 122.820 0.023 0.000 2.366 120 A HA 0.824 5.144 4.320 0.000 0.000 0.249 120 A C 0.621 178.224 177.584 0.031 0.000 1.084 120 A CA 0.441 52.498 52.037 0.033 0.000 0.794 120 A CB 0.388 19.403 19.000 0.024 0.000 1.034 120 A HN 1.782 nan 8.150 nan 0.000 0.491 121 I N -1.910 118.682 120.570 0.036 0.000 3.191 121 I HA 0.691 4.861 4.170 0.000 0.000 0.313 121 I C -0.974 175.142 176.117 -0.002 0.000 1.193 121 I CA -1.206 60.107 61.300 0.021 0.000 0.968 121 I CB 2.265 40.287 38.000 0.037 0.000 1.262 121 I HN 0.679 nan 8.210 nan 0.000 0.456 122 D N 1.676 122.067 120.400 -0.015 0.000 2.466 122 D HA 0.348 4.988 4.640 0.000 0.000 0.262 122 D C 0.863 177.134 176.300 -0.050 0.000 1.177 122 D CA -0.638 53.345 54.000 -0.029 0.000 1.035 122 D CB 1.142 41.930 40.800 -0.020 0.000 1.105 122 D HN 0.281 nan 8.370 nan 0.000 0.551 123 V N -0.299 119.585 119.914 -0.050 0.000 2.295 123 V HA -0.226 3.894 4.120 0.000 0.000 0.246 123 V C 2.422 178.469 176.094 -0.078 0.000 1.049 123 V CA 2.278 64.537 62.300 -0.069 0.000 1.024 123 V CB -0.982 30.823 31.823 -0.029 0.000 0.648 123 V HN 0.731 nan 8.190 nan 0.000 0.447 124 E N -0.010 120.158 120.200 -0.054 0.000 2.097 124 E HA -0.259 4.091 4.350 0.000 0.000 0.196 124 E C 2.192 178.753 176.600 -0.064 0.000 1.000 124 E CA 2.041 58.404 56.400 -0.061 0.000 0.804 124 E CB -0.133 29.546 29.700 -0.035 0.000 0.740 124 E HN 0.656 nan 8.360 nan 0.000 0.454 125 T N 1.471 115.993 114.554 -0.053 0.000 2.708 125 T HA -0.180 4.170 4.350 0.000 0.000 0.266 125 T C 1.804 176.458 174.700 -0.077 0.000 1.037 125 T CA 1.249 63.322 62.100 -0.045 0.000 1.146 125 T CB -0.319 68.535 68.868 -0.022 0.000 0.865 125 T HN 0.158 nan 8.240 nan 0.000 0.435 126 L N 0.821 121.965 121.223 -0.132 0.000 2.083 126 L HA 0.051 4.391 4.340 0.000 0.000 0.209 126 L C 2.104 178.852 176.870 -0.203 0.000 1.083 126 L CA 1.558 56.242 54.840 -0.260 0.000 0.752 126 L CB -0.616 41.213 42.059 -0.382 0.000 0.899 126 L HN 0.247 nan 8.230 nan 0.000 0.433 127 L N -0.987 120.153 121.223 -0.137 0.000 2.109 127 L HA -0.124 4.216 4.340 0.000 0.000 0.207 127 L C 2.484 179.312 176.870 -0.069 0.000 1.086 127 L CA 1.194 55.979 54.840 -0.091 0.000 0.760 127 L CB -0.630 41.358 42.059 -0.118 0.000 0.910 127 L HN 0.396 nan 8.230 nan 0.000 0.437 128 V N -3.246 116.628 119.914 -0.067 0.000 2.809 128 V HA -0.120 4.000 4.120 0.000 0.000 0.256 128 V C 2.387 178.457 176.094 -0.040 0.000 1.080 128 V CA 0.966 63.239 62.300 -0.044 0.000 1.102 128 V CB -0.594 31.209 31.823 -0.034 0.000 0.705 128 V HN 0.341 nan 8.190 nan 0.000 0.475 129 R N 0.111 120.578 120.500 -0.055 0.000 2.055 129 R HA 0.204 4.544 4.340 0.000 0.000 0.226 129 R C 2.414 178.664 176.300 -0.084 0.000 1.135 129 R CA 1.604 57.678 56.100 -0.043 0.000 0.959 129 R CB -0.494 29.800 30.300 -0.010 0.000 0.854 129 R HN 0.436 nan 8.270 nan 0.000 0.431 130 L N 0.588 121.721 121.223 -0.150 0.000 2.081 130 L HA -0.207 4.133 4.340 0.000 0.000 0.212 130 L C 2.676 179.469 176.870 -0.129 0.000 1.080 130 L CA 1.299 55.960 54.840 -0.299 0.000 0.754 130 L CB -0.641 41.265 42.059 -0.255 0.000 0.893 130 L HN 0.275 nan 8.230 nan 0.000 0.433 131 A N 0.147 122.952 122.820 -0.025 0.000 1.940 131 A HA -0.139 4.181 4.320 0.000 0.000 0.219 131 A C 2.193 179.787 177.584 0.017 0.000 1.176 131 A CA 1.621 53.673 52.037 0.025 0.000 0.631 131 A CB -0.611 18.394 19.000 0.008 0.000 0.814 131 A HN 0.395 nan 8.150 nan 0.000 0.446 132 A N -1.133 121.681 122.820 -0.009 0.000 2.310 132 A HA 0.365 4.685 4.320 0.000 0.000 0.230 132 A C 0.642 178.225 177.584 -0.002 0.000 1.294 132 A CA 0.073 52.108 52.037 -0.003 0.000 0.898 132 A CB -0.295 18.701 19.000 -0.007 0.000 0.917 132 A HN 0.673 nan 8.150 nan 0.000 0.491 133 Q N 0.000 119.803 119.800 0.006 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 133 Q CB 0.000 28.692 28.738 -0.076 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481