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_G DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVXSSFKVL EDPPLDEVXR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 V N 2.155 122.086 119.914 0.029 0.000 2.694 3 V HA 0.106 4.226 4.120 -0.000 0.000 0.306 3 V C 1.067 177.150 176.094 -0.018 0.000 1.054 3 V CA 1.604 63.928 62.300 0.040 0.000 1.161 3 V CB 0.894 32.743 31.823 0.043 0.000 0.916 3 V HN 0.674 nan 8.190 nan 0.000 0.490 4 E N 2.348 122.522 120.200 -0.043 0.000 2.414 4 E HA 0.182 4.532 4.350 -0.000 0.000 0.208 4 E C -0.913 175.377 176.600 -0.516 0.000 0.820 4 E CA 0.139 56.348 56.400 -0.318 0.000 1.143 4 E CB 0.841 30.255 29.700 -0.477 0.000 1.150 4 E HN 0.728 nan 8.360 nan 0.000 0.540 5 Y N 0.496 120.807 120.300 0.018 0.000 2.446 5 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 5 Y C -0.555 175.359 175.900 0.025 0.000 0.984 5 Y CA -1.316 56.791 58.100 0.011 0.000 1.058 5 Y CB 1.408 39.868 38.460 -0.000 0.000 1.220 5 Y HN -0.097 nan 8.280 nan 0.000 0.455 6 L N 3.712 125.030 121.223 0.159 0.000 2.272 6 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 6 L C -1.180 175.742 176.870 0.087 0.000 1.032 6 L CA -0.700 54.214 54.840 0.124 0.000 0.810 6 L CB 0.869 43.000 42.059 0.121 0.000 1.205 6 L HN 0.467 nan 8.230 nan 0.000 0.422 7 V N 5.345 125.277 119.914 0.030 0.000 2.398 7 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 7 V C -0.129 175.853 176.094 -0.188 0.000 1.026 7 V CA -0.704 61.531 62.300 -0.109 0.000 0.868 7 V CB 1.371 33.069 31.823 -0.208 0.000 0.982 7 V HN 0.904 nan 8.190 nan 0.000 0.443 8 D N 4.646 124.820 120.400 -0.376 0.000 2.511 8 D HA 0.467 5.107 4.640 -0.000 0.000 0.276 8 D C 1.180 177.265 176.300 -0.358 0.000 1.220 8 D CA 0.061 53.645 54.000 -0.694 0.000 1.077 8 D CB 1.157 41.113 40.800 -1.406 0.000 1.126 8 D HN 0.411 nan 8.370 nan 0.000 0.583 9 A N -0.106 122.544 122.820 -0.283 0.000 1.873 9 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 9 A C 2.165 179.677 177.584 -0.119 0.000 1.186 9 A CA 2.657 54.608 52.037 -0.144 0.000 0.616 9 A CB -1.446 17.495 19.000 -0.099 0.000 0.823 9 A HN 0.673 nan 8.150 nan 0.000 0.442 10 S N 0.443 116.056 115.700 -0.145 0.000 2.387 10 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 10 S C 2.039 176.617 174.600 -0.036 0.000 1.035 10 S CA 1.634 59.784 58.200 -0.084 0.000 1.014 10 S CB -0.736 62.410 63.200 -0.091 0.000 0.836 10 S HN 0.908 nan 8.310 nan 0.000 0.466 11 A N 2.663 125.423 122.820 -0.100 0.000 1.840 11 A HA 0.180 4.500 4.320 -0.000 0.000 0.214 11 A C 2.247 179.786 177.584 -0.076 0.000 1.198 11 A CA 1.222 53.205 52.037 -0.091 0.000 0.608 11 A CB -1.076 17.833 19.000 -0.151 0.000 0.839 11 A HN 0.465 nan 8.150 nan 0.000 0.443 12 L N -1.371 119.764 121.223 -0.146 0.000 2.064 12 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 12 L C 2.326 179.226 176.870 0.050 0.000 1.077 12 L CA 2.590 57.331 54.840 -0.166 0.000 0.766 12 L CB -1.206 40.712 42.059 -0.235 0.000 0.890 12 L HN 0.536 nan 8.230 nan 0.000 0.435 13 Y N 0.288 120.551 120.300 -0.061 0.000 2.145 13 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 13 Y C 2.660 178.568 175.900 0.014 0.000 1.145 13 Y CA 1.910 60.006 58.100 -0.007 0.000 1.148 13 Y CB -0.669 37.781 38.460 -0.016 0.000 0.981 13 Y HN 0.313 nan 8.280 nan 0.000 0.507 14 A N -0.393 122.505 122.820 0.130 0.000 1.902 14 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 14 A C 2.331 179.964 177.584 0.082 0.000 1.181 14 A CA 1.631 53.710 52.037 0.071 0.000 0.623 14 A CB -1.100 17.956 19.000 0.093 0.000 0.818 14 A HN 0.494 nan 8.150 nan 0.000 0.443 15 L N -0.745 120.547 121.223 0.116 0.000 2.083 15 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 15 L C 3.058 180.275 176.870 0.579 0.000 1.083 15 L CA 0.909 55.892 54.840 0.240 0.000 0.752 15 L CB -0.555 41.392 42.059 -0.187 0.000 0.899 15 L HN 0.450 nan 8.230 nan 0.000 0.433 16 A N 0.109 123.162 122.820 0.389 0.000 2.032 16 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 16 A C 2.493 180.248 177.584 0.286 0.000 1.165 16 A CA 1.888 54.196 52.037 0.452 0.000 0.645 16 A CB -0.560 18.552 19.000 0.187 0.000 0.807 16 A HN 0.450 nan 8.150 nan 0.000 0.453 17 A N -1.127 121.715 122.820 0.036 0.000 1.872 17 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 17 A C 1.369 178.878 177.584 -0.125 0.000 1.187 17 A CA 0.966 52.900 52.037 -0.171 0.000 0.614 17 A CB -0.575 18.176 19.000 -0.416 0.000 0.826 17 A HN 0.614 nan 8.150 nan 0.000 0.442 18 H N -1.145 118.084 119.070 0.265 0.000 2.638 18 H HA 0.161 4.717 4.556 -0.000 0.000 0.232 18 H C 0.620 176.014 175.328 0.111 0.000 1.756 18 H CA -0.422 55.750 56.048 0.207 0.000 1.234 18 H CB -0.622 29.275 29.762 0.225 0.000 1.616 18 H HN 0.585 nan 8.280 nan 0.000 0.510 19 Y N 2.806 123.083 120.300 -0.038 0.000 1.979 19 Y HA -0.357 4.193 4.550 -0.000 0.000 0.262 19 Y C 1.777 177.275 175.900 -0.671 0.000 1.142 19 Y CA 2.030 59.843 58.100 -0.478 0.000 1.096 19 Y CB -0.094 38.210 38.460 -0.260 0.000 0.958 19 Y HN 0.280 nan 8.280 nan 0.000 0.484 20 D N 0.214 120.436 120.400 -0.297 0.000 2.192 20 D HA -0.284 4.356 4.640 -0.000 0.000 0.189 20 D C 2.018 178.136 176.300 -0.303 0.000 1.007 20 D CA 2.379 56.207 54.000 -0.287 0.000 0.859 20 D CB -0.454 40.303 40.800 -0.072 0.000 0.936 20 D HN 0.480 nan 8.370 nan 0.000 0.447 21 K N 0.199 120.508 120.400 -0.152 0.000 2.089 21 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 21 K C 2.216 178.844 176.600 0.046 0.000 1.048 21 K CA 1.612 57.889 56.287 -0.016 0.000 0.926 21 K CB -0.266 32.291 32.500 0.095 0.000 0.714 21 K HN 0.525 nan 8.250 nan 0.000 0.448 22 W N 0.442 121.709 121.300 -0.054 0.000 3.058 22 W HA 0.299 4.959 4.660 -0.000 0.000 0.306 22 W C 0.024 176.458 176.519 -0.142 0.000 1.188 22 W CA -0.628 56.688 57.345 -0.048 0.000 1.651 22 W CB -0.443 28.988 29.460 -0.048 0.000 1.051 22 W HN -0.222 nan 8.180 nan 0.000 0.592 23 I N 2.797 123.033 120.570 -0.557 0.000 3.194 23 I HA -0.012 4.158 4.170 -0.000 0.000 0.283 23 I C 1.509 177.489 176.117 -0.228 0.000 1.199 23 I CA 0.902 61.931 61.300 -0.451 0.000 1.328 23 I CB 0.058 37.639 38.000 -0.699 0.000 1.404 23 I HN 0.045 nan 8.210 nan 0.000 0.618 24 K N -0.284 120.003 120.400 -0.189 0.000 3.467 24 K HA -0.254 4.066 4.320 -0.000 0.000 0.375 24 K C 1.358 177.840 176.600 -0.197 0.000 0.589 24 K CA 1.463 57.622 56.287 -0.212 0.000 1.651 24 K CB -1.137 31.181 32.500 -0.304 0.000 1.135 24 K HN 0.636 nan 8.250 nan 0.000 0.459 25 H N 1.439 120.507 119.070 -0.002 0.000 2.548 25 H HA 0.071 4.627 4.556 -0.000 0.000 0.265 25 H C 1.215 176.581 175.328 0.062 0.000 0.969 25 H CA 1.137 57.211 56.048 0.044 0.000 1.155 25 H CB 0.213 30.013 29.762 0.064 0.000 1.394 25 H HN 0.341 nan 8.280 nan 0.000 0.570 26 R N 1.460 122.044 120.500 0.140 0.000 3.357 26 R HA -0.063 4.277 4.340 -0.000 0.000 0.218 26 R C 1.267 177.604 176.300 0.062 0.000 1.015 26 R CA 0.552 56.689 56.100 0.061 0.000 1.122 26 R CB -0.353 29.931 30.300 -0.028 0.000 0.804 26 R HN 0.209 nan 8.270 nan 0.000 0.466 27 E N -1.261 118.961 120.200 0.036 0.000 3.449 27 E HA -0.425 3.925 4.350 -0.000 0.000 0.289 27 E C 0.375 177.024 176.600 0.083 0.000 0.870 27 E CA 2.389 58.821 56.400 0.052 0.000 0.946 27 E CB -1.035 28.685 29.700 0.034 0.000 1.476 27 E HN 0.752 nan 8.360 nan 0.000 0.466 28 K N -0.503 119.970 120.400 0.122 0.000 2.511 28 K HA 0.224 4.544 4.320 -0.000 0.000 0.209 28 K C 0.021 176.759 176.600 0.230 0.000 1.301 28 K CA -0.248 56.142 56.287 0.171 0.000 0.967 28 K CB 0.493 33.131 32.500 0.230 0.000 1.109 28 K HN -0.017 nan 8.250 nan 0.000 0.561 29 L N 1.102 122.442 121.223 0.195 0.000 2.325 29 L HA 0.530 4.870 4.340 -0.000 0.000 0.279 29 L C -0.422 176.613 176.870 0.276 0.000 1.054 29 L CA -0.423 54.563 54.840 0.244 0.000 0.804 29 L CB 1.339 43.507 42.059 0.183 0.000 1.200 29 L HN 0.080 nan 8.230 nan 0.000 0.436 30 A N 4.073 127.051 122.820 0.263 0.000 2.539 30 A HA 0.906 5.226 4.320 -0.000 0.000 0.296 30 A C -0.836 176.818 177.584 0.117 0.000 1.073 30 A CA -0.482 51.674 52.037 0.198 0.000 0.700 30 A CB 1.623 20.696 19.000 0.122 0.000 1.296 30 A HN 0.672 nan 8.150 nan 0.000 0.405 31 I N -1.587 119.021 120.570 0.062 0.000 3.322 31 I HA 0.787 4.957 4.170 -0.000 0.000 0.313 31 I C -1.130 174.995 176.117 0.014 0.000 1.129 31 I CA -1.233 60.074 61.300 0.013 0.000 0.963 31 I CB 1.635 39.567 38.000 -0.113 0.000 1.273 31 I HN 0.546 nan 8.210 nan 0.000 0.473 32 L N 0.749 121.992 121.223 0.034 0.000 2.331 32 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 32 L C 1.286 178.141 176.870 -0.026 0.000 1.015 32 L CA -0.945 53.871 54.840 -0.041 0.000 0.807 32 L CB 1.021 42.998 42.059 -0.137 0.000 1.293 32 L HN 0.614 nan 8.230 nan 0.000 0.451 33 H N 0.380 119.485 119.070 0.059 0.000 2.421 33 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 33 H C 1.910 177.357 175.328 0.198 0.000 1.087 33 H CA 1.381 57.502 56.048 0.122 0.000 1.330 33 H CB 0.438 30.286 29.762 0.144 0.000 1.388 33 H HN 0.462 nan 8.280 nan 0.000 0.526 34 L N 0.656 122.020 121.223 0.235 0.000 2.046 34 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 34 L C 2.143 179.123 176.870 0.183 0.000 1.077 34 L CA 1.436 56.388 54.840 0.187 0.000 0.747 34 L CB -0.439 41.620 42.059 -0.000 0.000 0.896 34 L HN 0.261 nan 8.230 nan 0.000 0.432 35 T N 0.635 115.279 114.554 0.150 0.000 2.624 35 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 35 T C 1.797 176.523 174.700 0.044 0.000 1.041 35 T CA 2.151 64.329 62.100 0.131 0.000 1.159 35 T CB -0.546 68.370 68.868 0.080 0.000 0.863 35 T HN 0.324 nan 8.240 nan 0.000 0.434 36 I N -0.042 120.526 120.570 -0.003 0.000 2.113 36 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 36 I C 2.308 178.326 176.117 -0.166 0.000 1.064 36 I CA 1.822 63.050 61.300 -0.121 0.000 1.320 36 I CB -0.617 37.237 38.000 -0.244 0.000 1.028 36 I HN 0.243 nan 8.210 nan 0.000 0.406 37 Y N 0.792 121.099 120.300 0.013 0.000 2.200 37 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 37 Y C 2.611 178.486 175.900 -0.043 0.000 1.137 37 Y CA 1.308 59.396 58.100 -0.020 0.000 1.163 37 Y CB -0.487 37.947 38.460 -0.044 0.000 0.988 37 Y HN 0.165 nan 8.280 nan 0.000 0.518 38 E N 0.031 120.278 120.200 0.078 0.000 2.051 38 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 38 E C 2.450 179.041 176.600 -0.014 0.000 0.991 38 E CA 0.990 57.386 56.400 -0.007 0.000 0.799 38 E CB -0.300 29.386 29.700 -0.024 0.000 0.748 38 E HN 0.466 nan 8.360 nan 0.000 0.449 39 A N 1.113 123.936 122.820 0.004 0.000 1.902 39 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 39 A C 2.425 180.062 177.584 0.088 0.000 1.181 39 A CA 1.804 53.864 52.037 0.039 0.000 0.623 39 A CB -1.214 17.838 19.000 0.087 0.000 0.818 39 A HN 0.376 nan 8.150 nan 0.000 0.443 40 G N -0.089 108.752 108.800 0.069 0.000 2.446 40 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 40 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 40 G C 1.585 176.572 174.900 0.145 0.000 1.168 40 G CA 1.110 46.269 45.100 0.097 0.000 0.771 40 G HN 0.610 nan 8.290 nan 0.000 0.551 41 N N 1.260 120.026 118.700 0.111 0.000 2.120 41 N HA -0.101 4.638 4.740 -0.000 0.000 0.188 41 N C 2.552 178.196 175.510 0.223 0.000 1.024 41 N CA 1.338 54.494 53.050 0.177 0.000 0.852 41 N CB -0.201 38.343 38.487 0.095 0.000 1.003 41 N HN 0.242 nan 8.380 nan 0.000 0.424 42 A N 2.150 125.004 122.820 0.057 0.000 1.883 42 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 42 A C 2.362 179.977 177.584 0.052 0.000 1.186 42 A CA 0.923 52.920 52.037 -0.066 0.000 0.624 42 A CB -0.947 17.806 19.000 -0.412 0.000 0.822 42 A HN 0.413 nan 8.150 nan 0.000 0.444 43 L N -1.789 119.539 121.223 0.175 0.000 2.131 43 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 43 L C 2.383 179.386 176.870 0.221 0.000 1.092 43 L CA 2.071 57.071 54.840 0.268 0.000 0.759 43 L CB -0.376 41.869 42.059 0.309 0.000 0.903 43 L HN 0.810 nan 8.230 nan 0.000 0.435 44 W N 1.341 122.669 121.300 0.046 0.000 2.381 44 W HA -0.215 4.445 4.660 0.000 0.000 0.301 44 W C 2.386 178.896 176.519 -0.016 0.000 1.205 44 W CA 1.538 58.880 57.345 -0.005 0.000 1.285 44 W CB -0.115 29.331 29.460 -0.024 0.000 1.133 44 W HN -0.081 nan 8.180 nan 0.000 0.521 45 K N 0.058 120.367 120.400 -0.151 0.000 2.097 45 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 45 K C 1.915 178.353 176.600 -0.270 0.000 1.049 45 K CA 1.687 57.747 56.287 -0.379 0.000 0.933 45 K CB -0.341 32.086 32.500 -0.121 0.000 0.717 45 K HN 0.173 nan 8.250 nan 0.000 0.442 46 E N 0.811 120.952 120.200 -0.098 0.000 2.038 46 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 46 E C 2.166 178.721 176.600 -0.075 0.000 1.000 46 E CA 1.401 57.782 56.400 -0.032 0.000 0.803 46 E CB -0.299 29.448 29.700 0.079 0.000 0.750 46 E HN 0.324 nan 8.360 nan 0.000 0.448 47 A N 1.989 124.757 122.820 -0.088 0.000 1.883 47 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 47 A C 2.194 179.632 177.584 -0.244 0.000 1.186 47 A CA 1.362 53.338 52.037 -0.103 0.000 0.624 47 A CB -0.383 18.533 19.000 -0.141 0.000 0.822 47 A HN 0.019 nan 8.150 nan 0.000 0.444 48 R N -0.259 119.961 120.500 -0.466 0.000 2.094 48 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 48 R C 1.678 177.820 176.300 -0.264 0.000 1.137 48 R CA 1.379 57.193 56.100 -0.476 0.000 0.943 48 R CB -1.076 28.763 30.300 -0.768 0.000 0.850 48 R HN 0.590 nan 8.270 nan 0.000 0.433 49 L N 0.640 121.730 121.223 -0.221 0.000 2.762 49 L HA 0.110 4.450 4.340 -0.000 0.000 0.250 49 L C 0.380 177.205 176.870 -0.075 0.000 1.160 49 L CA 0.287 55.050 54.840 -0.128 0.000 0.951 49 L CB -0.714 41.281 42.059 -0.107 0.000 1.148 49 L HN 0.366 nan 8.230 nan 0.000 0.424 50 G N 1.585 110.345 108.800 -0.067 0.000 3.421 50 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.656 50 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.656 50 G C -0.359 174.549 174.900 0.014 0.000 1.007 50 G CA -0.509 44.581 45.100 -0.016 0.000 0.811 50 G HN 0.456 nan 8.290 nan 0.000 0.433 51 R N 2.635 123.171 120.500 0.061 0.000 3.172 51 R HA 0.305 4.645 4.340 -0.000 0.000 0.259 51 R C 1.081 177.472 176.300 0.152 0.000 1.618 51 R CA -0.189 55.962 56.100 0.085 0.000 1.047 51 R CB 0.122 30.474 30.300 0.086 0.000 1.438 51 R HN 0.676 nan 8.270 nan 0.000 0.427 52 V N 2.294 122.269 119.914 0.101 0.000 2.764 52 V HA -0.280 3.840 4.120 -0.000 0.000 0.261 52 V C 1.736 177.843 176.094 0.021 0.000 1.108 52 V CA 1.931 64.284 62.300 0.088 0.000 1.129 52 V CB -0.583 31.258 31.823 0.030 0.000 0.701 52 V HN 0.701 nan 8.190 nan 0.000 0.495 53 D N -0.200 120.219 120.400 0.033 0.000 1.971 53 D HA -0.209 4.431 4.640 -0.000 0.000 0.253 53 D C 1.805 178.047 176.300 -0.097 0.000 1.019 53 D CA 1.796 55.776 54.000 -0.034 0.000 0.947 53 D CB -0.354 40.457 40.800 0.018 0.000 1.256 53 D HN 0.634 nan 8.370 nan 0.000 0.493 54 W N 0.849 122.161 121.300 0.020 0.000 1.649 54 W HA -0.456 4.204 4.660 -0.000 0.000 0.316 54 W C 1.708 178.257 176.519 0.049 0.000 1.812 54 W CA 1.948 59.319 57.345 0.043 0.000 2.192 54 W CB -1.999 27.489 29.460 0.047 0.000 0.939 54 W HN 0.168 nan 8.180 nan 0.000 0.456 55 A N 1.873 124.078 122.820 -1.025 0.000 1.908 55 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 55 A C 2.400 179.770 177.584 -0.358 0.000 1.181 55 A CA 4.227 55.632 52.037 -1.055 0.000 0.627 55 A CB -1.368 16.783 19.000 -1.415 0.000 0.818 55 A HN 1.244 nan 8.150 nan 0.000 0.445 56 A N -0.727 121.925 122.820 -0.281 0.000 1.903 56 A HA 0.376 4.696 4.320 -0.000 0.000 0.213 56 A C 2.465 180.033 177.584 -0.026 0.000 1.185 56 A CA 1.527 53.487 52.037 -0.128 0.000 0.628 56 A CB -0.894 18.034 19.000 -0.120 0.000 0.830 56 A HN 1.007 nan 8.150 nan 0.000 0.446 57 A N 0.631 123.451 122.820 -0.001 0.000 1.933 57 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 57 A C 2.497 180.153 177.584 0.120 0.000 1.175 57 A CA 2.288 54.355 52.037 0.050 0.000 0.628 57 A CB -0.940 18.097 19.000 0.061 0.000 0.814 57 A HN 0.950 nan 8.150 nan 0.000 0.444 58 S N -0.129 115.663 115.700 0.153 0.000 2.382 58 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 58 S C 2.030 176.709 174.600 0.131 0.000 1.027 58 S CA 1.274 59.584 58.200 0.185 0.000 0.991 58 S CB -0.462 62.896 63.200 0.262 0.000 0.823 58 S HN 0.600 nan 8.310 nan 0.000 0.469 59 R N 0.120 120.670 120.500 0.084 0.000 2.073 59 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 59 R C 2.639 178.973 176.300 0.058 0.000 1.134 59 R CA 1.573 57.703 56.100 0.050 0.000 0.952 59 R CB -0.650 29.653 30.300 0.005 0.000 0.850 59 R HN 0.585 nan 8.270 nan 0.000 0.433 60 H N 1.053 120.112 119.070 -0.018 0.000 2.290 60 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 60 H C 2.072 177.406 175.328 0.010 0.000 1.087 60 H CA 1.709 57.733 56.048 -0.040 0.000 1.291 60 H CB -0.232 29.494 29.762 -0.060 0.000 1.369 60 H HN 0.164 nan 8.280 nan 0.000 0.492 61 L N 0.737 122.115 121.223 0.258 0.000 2.012 61 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 61 L C 2.895 179.866 176.870 0.169 0.000 1.073 61 L CA 1.881 56.858 54.840 0.229 0.000 0.748 61 L CB -0.396 41.779 42.059 0.194 0.000 0.891 61 L HN 0.280 nan 8.230 nan 0.000 0.431 62 K N 0.163 120.634 120.400 0.119 0.000 2.089 62 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 62 K C 2.091 178.741 176.600 0.084 0.000 1.048 62 K CA 1.941 58.282 56.287 0.089 0.000 0.926 62 K CB 0.005 32.543 32.500 0.063 0.000 0.714 62 K HN 0.228 nan 8.250 nan 0.000 0.448 63 K N 0.242 120.659 120.400 0.028 0.000 2.001 63 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 63 K C 1.093 177.757 176.600 0.108 0.000 1.048 63 K CA 0.949 57.230 56.287 -0.011 0.000 0.932 63 K CB -0.106 32.281 32.500 -0.188 0.000 0.715 63 K HN -0.050 nan 8.250 nan 0.000 0.437 67 S N 1.442 117.272 115.700 0.217 0.000 2.419 67 S HA 0.307 4.777 4.470 -0.000 0.000 0.233 67 S C 0.219 174.761 174.600 -0.096 0.000 1.016 67 S CA 0.796 59.030 58.200 0.057 0.000 0.974 67 S CB -0.377 62.874 63.200 0.085 0.000 0.786 67 S HN 0.577 nan 8.310 nan 0.000 0.492 68 F N 1.551 121.585 119.950 0.139 0.000 2.378 68 F HA 0.448 4.975 4.527 -0.000 0.000 0.325 68 F C 0.702 176.530 175.800 0.047 0.000 1.097 68 F CA -0.904 57.140 58.000 0.074 0.000 1.079 68 F CB 0.491 39.505 39.000 0.024 0.000 1.240 68 F HN -0.279 nan 8.300 nan 0.000 0.519 69 K N 1.613 122.152 120.400 0.231 0.000 2.201 69 K HA 0.464 4.784 4.320 -0.000 0.000 0.278 69 K C -1.254 175.400 176.600 0.089 0.000 1.027 69 K CA -0.319 56.042 56.287 0.124 0.000 0.909 69 K CB 1.393 33.951 32.500 0.097 0.000 1.062 69 K HN 0.435 nan 8.250 nan 0.000 0.465 70 V N 5.873 125.795 119.914 0.012 0.000 2.439 70 V HA 0.360 4.480 4.120 -0.000 0.000 0.282 70 V C 0.571 176.606 176.094 -0.098 0.000 1.039 70 V CA -0.844 61.392 62.300 -0.107 0.000 0.913 70 V CB 1.215 32.862 31.823 -0.293 0.000 0.983 70 V HN 0.588 nan 8.190 nan 0.000 0.460 71 L N 2.104 123.279 121.223 -0.081 0.000 2.416 71 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 71 L C 0.432 177.316 176.870 0.023 0.000 1.093 71 L CA -0.730 54.103 54.840 -0.012 0.000 0.801 71 L CB 0.979 43.047 42.059 0.015 0.000 1.191 71 L HN 0.601 nan 8.230 nan 0.000 0.459 72 E N 0.918 121.162 120.200 0.075 0.000 2.413 72 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 72 E C -0.907 175.771 176.600 0.130 0.000 1.015 72 E CA -0.117 56.357 56.400 0.124 0.000 0.916 72 E CB 0.445 30.202 29.700 0.094 0.000 0.947 72 E HN 0.258 nan 8.360 nan 0.000 0.440 73 D N 4.852 125.348 120.400 0.161 0.000 2.414 73 D HA 0.142 4.782 4.640 -0.000 0.000 0.242 73 D C -2.010 174.343 176.300 0.089 0.000 1.129 73 D CA -0.929 53.145 54.000 0.123 0.000 0.885 73 D CB 0.343 41.208 40.800 0.108 0.000 1.198 73 D HN 0.350 nan 8.370 nan 0.000 0.437 74 P HA 0.283 nan 4.420 nan 0.000 0.274 74 P C -2.569 174.717 177.300 -0.023 0.000 1.246 74 P CA -1.177 61.958 63.100 0.058 0.000 0.795 74 P CB -0.170 31.543 31.700 0.022 0.000 1.006 75 P HA 0.174 nan 4.420 nan 0.000 0.281 75 P C 0.832 178.081 177.300 -0.084 0.000 1.252 75 P CA -0.272 62.782 63.100 -0.075 0.000 0.778 75 P CB 0.478 32.125 31.700 -0.088 0.000 0.895 76 L N 2.202 123.443 121.223 0.030 0.000 2.081 76 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 76 L C 1.662 178.580 176.870 0.081 0.000 1.080 76 L CA 1.909 56.845 54.840 0.160 0.000 0.754 76 L CB -0.358 41.739 42.059 0.063 0.000 0.893 76 L HN 0.332 nan 8.230 nan 0.000 0.433 77 D N 0.018 120.409 120.400 -0.016 0.000 2.286 77 D HA -0.261 4.379 4.640 -0.000 0.000 0.197 77 D C 2.042 178.291 176.300 -0.085 0.000 1.015 77 D CA 1.916 55.890 54.000 -0.042 0.000 0.871 77 D CB -0.105 40.664 40.800 -0.051 0.000 1.044 77 D HN 0.345 nan 8.370 nan 0.000 0.459 78 E N 0.109 120.187 120.200 -0.203 0.000 2.097 78 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 78 E C 1.337 177.712 176.600 -0.374 0.000 1.000 78 E CA 0.153 56.359 56.400 -0.324 0.000 0.804 78 E CB -0.612 28.710 29.700 -0.630 0.000 0.740 78 E HN 0.182 nan 8.360 nan 0.000 0.454 82 V N 2.391 122.316 119.914 0.018 0.000 2.252 82 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 82 V C 2.534 178.641 176.094 0.023 0.000 1.056 82 V CA 2.540 64.861 62.300 0.035 0.000 1.022 82 V CB -0.934 30.924 31.823 0.060 0.000 0.641 82 V HN 0.579 nan 8.190 nan 0.000 0.445 83 A N -0.048 122.777 122.820 0.009 0.000 1.859 83 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 83 A C 2.406 180.010 177.584 0.034 0.000 1.209 83 A CA 2.735 54.787 52.037 0.026 0.000 0.639 83 A CB -1.046 17.995 19.000 0.068 0.000 0.835 83 A HN 0.336 nan 8.150 nan 0.000 0.450 84 V N -0.027 119.908 119.914 0.036 0.000 2.255 84 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 84 V C 2.476 178.583 176.094 0.021 0.000 1.051 84 V CA 2.548 64.864 62.300 0.026 0.000 1.018 84 V CB -1.035 30.801 31.823 0.021 0.000 0.641 84 V HN 0.673 nan 8.190 nan 0.000 0.445 85 E N -0.187 120.026 120.200 0.022 0.000 2.072 85 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 85 E C 2.266 178.879 176.600 0.021 0.000 0.985 85 E CA 1.006 57.418 56.400 0.021 0.000 0.801 85 E CB -0.140 29.574 29.700 0.023 0.000 0.750 85 E HN 0.536 nan 8.360 nan 0.000 0.452 86 R N -0.258 120.257 120.500 0.024 0.000 2.317 86 R HA 0.110 4.450 4.340 -0.000 0.000 0.208 86 R C 0.680 176.994 176.300 0.023 0.000 0.914 86 R CA 0.482 56.596 56.100 0.024 0.000 1.060 86 R CB 0.561 30.878 30.300 0.028 0.000 1.015 86 R HN 0.177 nan 8.270 nan 0.000 0.498 87 G N 1.970 110.783 108.800 0.023 0.000 2.298 87 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 87 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 87 G C -0.155 174.761 174.900 0.027 0.000 1.075 87 G CA 0.104 45.218 45.100 0.022 0.000 0.960 87 G HN 0.169 nan 8.290 nan 0.000 0.502 88 L N -0.459 120.782 121.223 0.030 0.000 2.286 88 L HA 0.792 5.132 4.340 -0.000 0.000 0.265 88 L C 1.280 178.174 176.870 0.040 0.000 1.012 88 L CA -0.681 54.181 54.840 0.037 0.000 0.818 88 L CB 1.805 43.888 42.059 0.039 0.000 1.337 88 L HN 0.365 nan 8.230 nan 0.000 0.438 89 T N -3.223 111.362 114.554 0.051 0.000 2.847 89 T HA 0.170 4.520 4.350 -0.000 0.000 0.279 89 T C 0.751 175.475 174.700 0.040 0.000 0.984 89 T CA -0.238 61.889 62.100 0.045 0.000 0.988 89 T CB 0.714 69.620 68.868 0.064 0.000 1.040 89 T HN 0.409 nan 8.240 nan 0.000 0.528 90 F N 0.435 120.283 119.950 -0.171 0.000 2.171 90 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 90 F C 1.830 177.583 175.800 -0.079 0.000 1.090 90 F CA 1.097 58.989 58.000 -0.180 0.000 1.293 90 F CB -0.605 38.211 39.000 -0.306 0.000 1.013 90 F HN 0.615 nan 8.300 nan 0.000 0.486 91 Y N 0.487 120.841 120.300 0.091 0.000 2.145 91 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 91 Y C 2.466 178.397 175.900 0.053 0.000 1.145 91 Y CA 1.392 59.516 58.100 0.040 0.000 1.148 91 Y CB -1.322 37.216 38.460 0.131 0.000 0.981 91 Y HN 0.035 nan 8.280 nan 0.000 0.507 92 D N -0.473 120.085 120.400 0.263 0.000 2.117 92 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 92 D C 2.243 178.626 176.300 0.139 0.000 0.982 92 D CA 1.364 55.511 54.000 0.245 0.000 0.828 92 D CB -0.549 40.344 40.800 0.155 0.000 0.967 92 D HN 0.277 nan 8.370 nan 0.000 0.464 93 A N 0.278 123.104 122.820 0.009 0.000 2.125 93 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 93 A C 2.331 179.846 177.584 -0.115 0.000 1.156 93 A CA 1.312 53.316 52.037 -0.055 0.000 0.671 93 A CB -0.281 18.645 19.000 -0.124 0.000 0.794 93 A HN 0.109 nan 8.150 nan 0.000 0.459 94 S N -1.487 114.089 115.700 -0.206 0.000 2.377 94 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 94 S C 1.716 176.235 174.600 -0.136 0.000 1.030 94 S CA 1.193 59.227 58.200 -0.277 0.000 0.970 94 S CB -0.490 62.460 63.200 -0.415 0.000 0.830 94 S HN 0.732 nan 8.310 nan 0.000 0.473 95 Y N 1.714 122.016 120.300 0.004 0.000 2.263 95 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 95 Y C 2.672 178.579 175.900 0.013 0.000 1.130 95 Y CA 0.659 58.767 58.100 0.013 0.000 1.179 95 Y CB -0.556 37.908 38.460 0.006 0.000 0.998 95 Y HN 0.260 nan 8.280 nan 0.000 0.532 96 A N -0.371 122.555 122.820 0.176 0.000 1.902 96 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 96 A C 2.022 179.650 177.584 0.072 0.000 1.181 96 A CA 1.842 53.940 52.037 0.101 0.000 0.623 96 A CB -1.293 17.757 19.000 0.084 0.000 0.818 96 A HN 0.599 nan 8.150 nan 0.000 0.443 97 Y N 0.592 120.876 120.300 -0.027 0.000 2.133 97 Y HA -0.167 4.383 4.550 -0.000 0.000 0.287 97 Y C 2.405 178.289 175.900 -0.027 0.000 1.134 97 Y CA 2.038 60.113 58.100 -0.041 0.000 1.133 97 Y CB -0.473 37.938 38.460 -0.082 0.000 0.987 97 Y HN 0.058 nan 8.280 nan 0.000 0.502 98 V N 0.830 120.736 119.914 -0.014 0.000 2.255 98 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 98 V C 2.737 178.760 176.094 -0.117 0.000 1.051 98 V CA 1.995 64.245 62.300 -0.083 0.000 1.018 98 V CB -1.804 30.034 31.823 0.025 0.000 0.641 98 V HN 0.588 nan 8.190 nan 0.000 0.445 99 A N -0.460 122.340 122.820 -0.035 0.000 1.903 99 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 99 A C 2.183 179.716 177.584 -0.086 0.000 1.191 99 A CA 2.554 54.574 52.037 -0.029 0.000 0.638 99 A CB -0.538 18.473 19.000 0.019 0.000 0.823 99 A HN 0.677 nan 8.150 nan 0.000 0.451 100 E N -0.419 119.704 120.200 -0.130 0.000 2.021 100 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 100 E C 2.432 178.910 176.600 -0.203 0.000 0.980 100 E CA 1.162 57.475 56.400 -0.145 0.000 0.803 100 E CB -0.192 29.432 29.700 -0.127 0.000 0.766 100 E HN 0.775 nan 8.360 nan 0.000 0.449 101 S N 0.392 115.873 115.700 -0.364 0.000 2.420 101 S HA -0.140 4.330 4.470 -0.000 0.000 0.237 101 S C 1.895 176.375 174.600 -0.200 0.000 1.023 101 S CA 1.401 59.386 58.200 -0.358 0.000 0.991 101 S CB -0.155 62.635 63.200 -0.682 0.000 0.792 101 S HN -0.034 nan 8.310 nan 0.000 0.488 102 S N 0.379 115.979 115.700 -0.167 0.000 2.556 102 S HA 0.479 4.949 4.470 -0.000 0.000 0.216 102 S C 1.176 175.726 174.600 -0.082 0.000 0.970 102 S CA 0.172 58.315 58.200 -0.096 0.000 0.912 102 S CB 0.082 63.241 63.200 -0.068 0.000 0.790 102 S HN 1.072 nan 8.310 nan 0.000 0.504 103 G N 1.873 110.617 108.800 -0.093 0.000 2.305 103 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 103 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 103 G C -0.173 174.672 174.900 -0.091 0.000 1.036 103 G CA 0.233 45.283 45.100 -0.082 0.000 0.887 103 G HN 0.459 nan 8.290 nan 0.000 0.505 104 L N -1.025 120.145 121.223 -0.089 0.000 2.334 104 L HA 0.667 5.007 4.340 -0.000 0.000 0.270 104 L C 0.645 177.460 176.870 -0.091 0.000 1.018 104 L CA -1.424 53.355 54.840 -0.102 0.000 0.811 104 L CB 2.033 44.056 42.059 -0.060 0.000 1.271 104 L HN -0.070 nan 8.230 nan 0.000 0.443 105 V N 2.941 122.775 119.914 -0.135 0.000 2.385 105 V HA 0.202 4.322 4.120 -0.000 0.000 0.269 105 V C 0.166 176.301 176.094 0.069 0.000 1.043 105 V CA -0.362 61.910 62.300 -0.047 0.000 0.906 105 V CB 1.371 33.146 31.823 -0.080 0.000 0.995 105 V HN 0.455 nan 8.190 nan 0.000 0.467 106 L N 6.605 127.861 121.223 0.055 0.000 2.361 106 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 106 L C -0.519 176.381 176.870 0.051 0.000 1.113 106 L CA -0.107 54.767 54.840 0.056 0.000 0.849 106 L CB 1.268 43.348 42.059 0.036 0.000 1.155 106 L HN 0.418 nan 8.230 nan 0.000 0.452 107 V N 4.627 124.559 119.914 0.031 0.000 2.370 107 V HA 0.502 4.622 4.120 -0.000 0.000 0.283 107 V C 0.157 176.198 176.094 -0.088 0.000 1.023 107 V CA -0.253 62.037 62.300 -0.016 0.000 0.857 107 V CB 1.384 33.179 31.823 -0.047 0.000 0.985 107 V HN 0.868 nan 8.190 nan 0.000 0.443 108 T N 3.184 117.690 114.554 -0.081 0.000 2.853 108 T HA 0.383 4.733 4.350 -0.000 0.000 0.311 108 T C -0.041 174.618 174.700 -0.069 0.000 1.307 108 T CA -0.263 61.769 62.100 -0.112 0.000 1.019 108 T CB 2.304 71.094 68.868 -0.130 0.000 1.264 108 T HN 0.518 nan 8.240 nan 0.000 0.497 109 Q N 0.848 120.607 119.800 -0.069 0.000 2.378 109 Q HA 0.268 4.608 4.340 -0.000 0.000 0.216 109 Q C 0.228 176.210 176.000 -0.029 0.000 0.892 109 Q CA 0.138 55.920 55.803 -0.035 0.000 0.931 109 Q CB 0.368 29.093 28.738 -0.022 0.000 1.086 109 Q HN 0.667 nan 8.270 nan 0.000 0.528 110 D N 0.184 120.559 120.400 -0.043 0.000 2.401 110 D HA -0.050 4.590 4.640 -0.000 0.000 0.254 110 D C 0.561 176.852 176.300 -0.014 0.000 1.192 110 D CA 0.082 54.066 54.000 -0.026 0.000 0.885 110 D CB 0.732 41.515 40.800 -0.029 0.000 1.147 110 D HN 0.058 nan 8.370 nan 0.000 0.478 111 R N 3.300 123.797 120.500 -0.005 0.000 2.096 111 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 111 R C 1.784 178.086 176.300 0.003 0.000 1.127 111 R CA 0.755 56.855 56.100 -0.000 0.000 0.968 111 R CB -0.328 29.974 30.300 0.003 0.000 0.861 111 R HN 0.665 nan 8.270 nan 0.000 0.440 112 E N 0.584 120.788 120.200 0.007 0.000 2.107 112 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 112 E C 2.054 178.662 176.600 0.014 0.000 0.982 112 E CA 0.465 56.872 56.400 0.012 0.000 0.809 112 E CB 0.079 29.789 29.700 0.017 0.000 0.756 112 E HN 0.207 nan 8.360 nan 0.000 0.459 113 L N 0.598 121.828 121.223 0.010 0.000 2.056 113 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 113 L C 2.518 179.392 176.870 0.007 0.000 1.078 113 L CA 0.697 55.545 54.840 0.013 0.000 0.749 113 L CB -0.206 41.853 42.059 0.000 0.000 0.901 113 L HN 0.289 nan 8.230 nan 0.000 0.433 114 L N -0.651 120.572 121.223 -0.000 0.000 2.042 114 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 114 L C 2.737 179.610 176.870 0.006 0.000 1.076 114 L CA 1.357 56.198 54.840 0.001 0.000 0.749 114 L CB -0.463 41.595 42.059 -0.002 0.000 0.893 114 L HN 0.268 nan 8.230 nan 0.000 0.432 115 A N -0.348 122.476 122.820 0.007 0.000 1.897 115 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 115 A C 2.050 179.641 177.584 0.011 0.000 1.181 115 A CA 1.222 53.264 52.037 0.009 0.000 0.620 115 A CB -0.186 18.819 19.000 0.009 0.000 0.821 115 A HN 0.314 nan 8.150 nan 0.000 0.443 116 K N -0.067 120.342 120.400 0.014 0.000 2.476 116 K HA 0.115 4.435 4.320 -0.000 0.000 0.196 116 K C -0.697 175.915 176.600 0.020 0.000 1.025 116 K CA 0.236 56.534 56.287 0.018 0.000 1.138 116 K CB 0.256 32.769 32.500 0.022 0.000 0.860 116 K HN 0.266 nan 8.250 nan 0.000 0.515 117 T N 1.185 115.749 114.554 0.016 0.000 2.840 117 T HA 0.150 4.500 4.350 -0.000 0.000 0.287 117 T C -0.774 173.930 174.700 0.008 0.000 0.991 117 T CA -0.703 61.406 62.100 0.016 0.000 0.964 117 T CB 1.738 70.619 68.868 0.022 0.000 0.954 117 T HN -0.003 nan 8.240 nan 0.000 0.438 118 K N 1.914 122.315 120.400 0.002 0.000 2.402 118 K HA 0.375 4.695 4.320 -0.000 0.000 0.285 118 K C 1.267 177.864 176.600 -0.006 0.000 1.054 118 K CA 1.020 57.305 56.287 -0.003 0.000 1.001 118 K CB -0.203 32.292 32.500 -0.009 0.000 0.946 118 K HN 0.930 nan 8.250 nan 0.000 0.473 119 G N 2.233 111.032 108.800 -0.002 0.000 2.194 119 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 119 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 119 G C 0.187 175.095 174.900 0.014 0.000 0.987 119 G CA -0.049 45.051 45.100 -0.001 0.000 0.635 119 G HN 0.912 nan 8.290 nan 0.000 0.520 120 A N 0.339 123.168 122.820 0.014 0.000 2.507 120 A HA 0.637 4.957 4.320 -0.000 0.000 0.235 120 A C 0.642 178.241 177.584 0.024 0.000 1.070 120 A CA 0.959 53.009 52.037 0.022 0.000 0.768 120 A CB -0.035 18.971 19.000 0.011 0.000 1.011 120 A HN 1.859 nan 8.150 nan 0.000 0.502 121 I N -1.776 118.812 120.570 0.030 0.000 3.191 121 I HA 0.712 4.882 4.170 -0.000 0.000 0.313 121 I C -0.975 175.142 176.117 0.001 0.000 1.193 121 I CA -1.213 60.100 61.300 0.021 0.000 0.968 121 I CB 2.344 40.368 38.000 0.041 0.000 1.262 121 I HN 0.665 nan 8.210 nan 0.000 0.456 122 D N 1.901 122.295 120.400 -0.009 0.000 2.529 122 D HA 0.358 4.998 4.640 -0.000 0.000 0.273 122 D C 0.881 177.161 176.300 -0.033 0.000 1.197 122 D CA -0.667 53.321 54.000 -0.020 0.000 1.070 122 D CB 1.141 41.935 40.800 -0.011 0.000 1.134 122 D HN 0.297 nan 8.370 nan 0.000 0.590 123 V N -0.416 119.482 119.914 -0.027 0.000 2.407 123 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 123 V C 2.379 178.458 176.094 -0.024 0.000 1.055 123 V CA 2.151 64.435 62.300 -0.026 0.000 1.049 123 V CB -1.032 30.801 31.823 0.018 0.000 0.662 123 V HN 0.703 nan 8.190 nan 0.000 0.455 124 E N 0.188 120.380 120.200 -0.013 0.000 2.110 124 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 124 E C 2.207 178.780 176.600 -0.044 0.000 0.988 124 E CA 1.726 58.110 56.400 -0.028 0.000 0.804 124 E CB -0.064 29.628 29.700 -0.014 0.000 0.745 124 E HN 0.642 nan 8.360 nan 0.000 0.458 125 T N 1.378 115.909 114.554 -0.038 0.000 2.777 125 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 125 T C 1.765 176.423 174.700 -0.070 0.000 1.040 125 T CA 1.042 63.119 62.100 -0.038 0.000 1.141 125 T CB -0.263 68.594 68.868 -0.018 0.000 0.868 125 T HN 0.132 nan 8.240 nan 0.000 0.444 126 L N 1.147 122.305 121.223 -0.108 0.000 2.042 126 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 126 L C 2.129 178.889 176.870 -0.183 0.000 1.076 126 L CA 1.584 56.295 54.840 -0.216 0.000 0.749 126 L CB -0.722 41.164 42.059 -0.289 0.000 0.893 126 L HN 0.249 nan 8.230 nan 0.000 0.432 127 L N -0.951 120.203 121.223 -0.115 0.000 2.083 127 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 127 L C 2.593 179.409 176.870 -0.089 0.000 1.083 127 L CA 1.476 56.262 54.840 -0.089 0.000 0.752 127 L CB -0.863 41.136 42.059 -0.100 0.000 0.899 127 L HN 0.441 nan 8.230 nan 0.000 0.433 128 V N -2.634 117.233 119.914 -0.079 0.000 2.548 128 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 128 V C 2.463 178.519 176.094 -0.062 0.000 1.055 128 V CA 1.088 63.352 62.300 -0.059 0.000 1.065 128 V CB -0.605 31.193 31.823 -0.042 0.000 0.681 128 V HN 0.332 nan 8.190 nan 0.000 0.462 129 R N 0.063 120.516 120.500 -0.079 0.000 2.066 129 R HA 0.095 4.435 4.340 -0.000 0.000 0.232 129 R C 2.392 178.615 176.300 -0.128 0.000 1.131 129 R CA 2.023 58.081 56.100 -0.071 0.000 0.955 129 R CB -0.469 29.799 30.300 -0.053 0.000 0.851 129 R HN 0.481 nan 8.270 nan 0.000 0.432 130 L N -0.155 120.934 121.223 -0.223 0.000 2.141 130 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 130 L C 2.516 179.251 176.870 -0.225 0.000 1.094 130 L CA 0.831 55.408 54.840 -0.438 0.000 0.763 130 L CB -0.441 41.333 42.059 -0.475 0.000 0.908 130 L HN 0.252 nan 8.230 nan 0.000 0.437 131 A N 0.074 122.840 122.820 -0.090 0.000 2.015 131 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 131 A C 2.520 180.107 177.584 0.005 0.000 1.163 131 A CA 1.431 53.461 52.037 -0.012 0.000 0.646 131 A CB -0.413 18.575 19.000 -0.021 0.000 0.806 131 A HN 0.380 nan 8.150 nan 0.000 0.448 132 A N -0.402 122.408 122.820 -0.017 0.000 1.873 132 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 132 A C 1.531 179.133 177.584 0.030 0.000 1.186 132 A CA 0.998 53.036 52.037 0.003 0.000 0.616 132 A CB -0.327 18.670 19.000 -0.005 0.000 0.823 132 A HN 0.681 nan 8.150 nan 0.000 0.442 133 Q N 0.000 119.820 119.800 0.034 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 133 Q CB 0.000 28.812 28.738 0.124 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481