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 3nj0_1_A DATA FIRST_RESID 9 DATA SEQUENCE GLTDEEQKTL EPVIKTYHQF EPDPTTCTSL ITQRIHAPAS VVWPLIRRFD DATA SEQUENCE NPERYKHFVK RCRLISGDGD VGSVREVTVI SGLPASTSTE RLEFVDDDHR DATA SEQUENCE VLSFRVVGGX HRLKNYKSVT SVNEFLNQDS GKVYTVVLES YTVDIPEGNT DATA SEQUENCE EEDTKMFVDT VVKLNLQKLG VAATSAPM 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 9 G C 0.000 174.890 174.900 -0.017 0.000 0.946 9 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 10 L N 0.287 121.497 121.223 -0.021 0.000 2.257 10 L HA 0.807 5.135 4.340 -0.020 0.000 0.257 10 L C 0.928 177.777 176.870 -0.036 0.000 1.033 10 L CA -1.312 53.504 54.840 -0.040 0.000 0.835 10 L CB 1.964 43.999 42.059 -0.040 0.000 1.398 10 L HN 0.321 nan 8.230 nan 0.000 0.429 11 T N -4.492 110.031 114.554 -0.051 0.000 2.849 11 T HA 0.142 4.480 4.350 -0.020 0.000 0.284 11 T C 0.472 175.164 174.700 -0.012 0.000 1.004 11 T CA -0.484 61.597 62.100 -0.032 0.000 1.021 11 T CB 0.995 69.840 68.868 -0.037 0.000 1.013 11 T HN 0.530 nan 8.240 nan 0.000 0.527 12 D N 0.071 120.472 120.400 0.001 0.000 2.123 12 D HA -0.113 4.515 4.640 -0.020 0.000 0.196 12 D C 1.854 178.171 176.300 0.028 0.000 0.992 12 D CA 1.594 55.602 54.000 0.013 0.000 0.833 12 D CB -0.214 40.594 40.800 0.014 0.000 0.954 12 D HN 0.893 nan 8.370 nan 0.000 0.455 13 E N 0.622 120.841 120.200 0.032 0.000 2.031 13 E HA -0.206 4.132 4.350 -0.020 0.000 0.193 13 E C 1.801 178.457 176.600 0.093 0.000 0.994 13 E CA 1.098 57.536 56.400 0.063 0.000 0.800 13 E CB 0.071 29.813 29.700 0.069 0.000 0.752 13 E HN 0.279 nan 8.360 nan 0.000 0.447 14 E N 0.260 120.480 120.200 0.034 0.000 2.058 14 E HA -0.240 4.098 4.350 -0.020 0.000 0.194 14 E C 2.341 179.003 176.600 0.104 0.000 0.997 14 E CA 1.393 57.801 56.400 0.012 0.000 0.801 14 E CB -0.066 29.491 29.700 -0.238 0.000 0.746 14 E HN 0.363 nan 8.360 nan 0.000 0.450 15 Q N 0.577 120.408 119.800 0.051 0.000 2.096 15 Q HA -0.223 4.105 4.340 -0.020 0.000 0.204 15 Q C 2.199 178.241 176.000 0.071 0.000 0.982 15 Q CA 1.267 57.102 55.803 0.053 0.000 0.850 15 Q CB -0.168 28.587 28.738 0.028 0.000 0.901 15 Q HN 0.139 nan 8.270 nan 0.000 0.422 16 K N -0.001 120.442 120.400 0.072 0.000 2.057 16 K HA -0.117 4.191 4.320 -0.020 0.000 0.207 16 K C 2.025 178.676 176.600 0.084 0.000 1.049 16 K CA 1.567 57.894 56.287 0.066 0.000 0.931 16 K CB 0.088 32.623 32.500 0.059 0.000 0.714 16 K HN 0.131 nan 8.250 nan 0.000 0.440 17 T N 1.427 116.061 114.554 0.133 0.000 2.821 17 T HA -0.070 4.268 4.350 -0.020 0.000 0.267 17 T C 1.608 176.382 174.700 0.122 0.000 1.046 17 T CA 0.968 63.150 62.100 0.136 0.000 1.139 17 T CB 0.024 69.040 68.868 0.246 0.000 0.871 17 T HN 0.166 nan 8.240 nan 0.000 0.454 18 L N 0.472 121.794 121.223 0.164 0.000 2.558 18 L HA 0.186 4.514 4.340 -0.020 0.000 0.225 18 L C 2.553 179.482 176.870 0.098 0.000 1.128 18 L CA 0.359 55.285 54.840 0.145 0.000 0.868 18 L CB -0.315 41.847 42.059 0.172 0.000 1.006 18 L HN 0.282 nan 8.230 nan 0.000 0.454 19 E N 1.252 121.497 120.200 0.074 0.000 2.070 19 E HA -0.234 4.105 4.350 -0.020 0.000 0.197 19 E C -0.652 175.975 176.600 0.045 0.000 1.004 19 E CA 1.627 58.057 56.400 0.050 0.000 0.805 19 E CB -0.453 29.268 29.700 0.035 0.000 0.744 19 E HN 0.329 nan 8.360 nan 0.000 0.451 20 P HA -0.106 nan 4.420 nan 0.000 0.219 20 P C 1.442 178.776 177.300 0.056 0.000 1.150 20 P CA 0.862 63.978 63.100 0.026 0.000 0.814 20 P CB 0.060 31.774 31.700 0.024 0.000 0.787 21 V N -0.305 119.685 119.914 0.126 0.000 2.307 21 V HA -0.221 3.887 4.120 -0.020 0.000 0.245 21 V C 2.380 178.654 176.094 0.300 0.000 1.045 21 V CA 1.579 64.031 62.300 0.254 0.000 1.024 21 V CB -1.099 30.868 31.823 0.240 0.000 0.651 21 V HN 0.022 nan 8.190 nan 0.000 0.449 22 I N -0.277 120.417 120.570 0.207 0.000 2.142 22 I HA -0.265 3.893 4.170 -0.020 0.000 0.240 22 I C 2.579 178.758 176.117 0.103 0.000 1.078 22 I CA 1.758 63.173 61.300 0.190 0.000 1.343 22 I CB -0.404 37.638 38.000 0.069 0.000 1.046 22 I HN 0.228 nan 8.210 nan 0.000 0.405 23 K N -0.090 120.325 120.400 0.026 0.000 2.097 23 K HA -0.134 4.174 4.320 -0.020 0.000 0.206 23 K C 2.072 178.596 176.600 -0.127 0.000 1.049 23 K CA 1.830 58.090 56.287 -0.045 0.000 0.933 23 K CB -0.260 32.212 32.500 -0.046 0.000 0.717 23 K HN 0.344 nan 8.250 nan 0.000 0.442 24 T N -0.332 114.118 114.554 -0.173 0.000 2.851 24 T HA -0.065 4.273 4.350 -0.020 0.000 0.262 24 T C 1.187 175.517 174.700 -0.617 0.000 1.043 24 T CA 1.165 63.000 62.100 -0.441 0.000 1.140 24 T CB -0.087 68.408 68.868 -0.621 0.000 0.872 24 T HN 0.214 nan 8.240 nan 0.000 0.446 25 Y N -0.884 119.294 120.300 -0.204 0.000 2.483 25 Y HA 0.302 4.839 4.550 -0.022 0.000 0.258 25 Y C 2.235 177.820 175.900 -0.526 0.000 1.083 25 Y CA -0.060 57.810 58.100 -0.384 0.000 1.283 25 Y CB 0.332 38.535 38.460 -0.430 0.000 1.178 25 Y HN 0.285 nan 8.280 nan 0.000 0.515 26 H N -0.351 118.659 119.070 -0.101 0.000 2.740 26 H HA 0.219 4.762 4.556 -0.021 0.000 0.265 26 H C 0.011 175.116 175.328 -0.372 0.000 0.978 26 H CA 0.093 56.026 56.048 -0.191 0.000 1.198 26 H CB 0.509 30.248 29.762 -0.039 0.000 1.467 26 H HN 0.336 nan 8.280 nan 0.000 0.511 27 Q N 0.643 120.296 119.800 -0.245 0.000 2.364 27 Q HA 0.207 4.535 4.340 -0.020 0.000 0.267 27 Q C -0.875 174.879 176.000 -0.411 0.000 0.999 27 Q CA 0.435 56.107 55.803 -0.219 0.000 0.886 27 Q CB 0.918 29.572 28.738 -0.141 0.000 1.243 27 Q HN 0.052 nan 8.270 nan 0.000 0.415 28 F N 0.154 120.074 119.950 -0.051 0.000 2.618 28 F HA 0.268 4.784 4.527 -0.018 0.000 0.332 28 F C 0.178 175.945 175.800 -0.055 0.000 1.061 28 F CA -1.056 56.906 58.000 -0.063 0.000 0.974 28 F CB 1.430 40.382 39.000 -0.080 0.000 1.310 28 F HN 0.404 nan 8.300 nan 0.000 0.491 29 E N 1.920 122.229 120.200 0.183 0.000 2.338 29 E HA 0.247 4.585 4.350 -0.020 0.000 0.272 29 E C -2.323 174.310 176.600 0.056 0.000 1.029 29 E CA -1.650 54.797 56.400 0.078 0.000 0.872 29 E CB 0.056 29.790 29.700 0.055 0.000 1.015 29 E HN 0.149 nan 8.360 nan 0.000 0.417 30 P HA 0.033 nan 4.420 nan 0.000 0.266 30 P C -0.944 176.361 177.300 0.008 0.000 1.195 30 P CA 0.391 63.499 63.100 0.015 0.000 0.768 30 P CB 0.477 32.182 31.700 0.009 0.000 0.838 31 D N 2.471 122.871 120.400 0.002 0.000 2.633 31 D HA 0.065 4.693 4.640 -0.020 0.000 0.198 31 D C -2.312 173.987 176.300 -0.001 0.000 1.273 31 D CA -1.333 52.667 54.000 -0.000 0.000 0.830 31 D CB 1.380 42.178 40.800 -0.003 0.000 1.771 31 D HN 0.046 nan 8.370 nan 0.000 0.547 32 P HA -0.073 nan 4.420 nan 0.000 0.222 32 P C 1.067 178.370 177.300 0.006 0.000 1.147 32 P CA 1.096 64.198 63.100 0.004 0.000 0.790 32 P CB 0.036 31.738 31.700 0.004 0.000 0.780 33 T N -4.031 110.526 114.554 0.004 0.000 3.100 33 T HA 0.071 4.410 4.350 -0.020 0.000 0.253 33 T C 0.880 175.584 174.700 0.007 0.000 1.118 33 T CA 0.336 62.441 62.100 0.007 0.000 1.058 33 T CB -0.828 68.044 68.868 0.007 0.000 0.953 33 T HN 0.237 nan 8.240 nan 0.000 0.515 34 T N 0.044 114.597 114.554 -0.001 0.000 2.930 34 T HA 0.660 4.998 4.350 -0.020 0.000 0.290 34 T C -0.217 174.481 174.700 -0.004 0.000 1.052 34 T CA -0.718 61.377 62.100 -0.008 0.000 1.017 34 T CB 1.533 70.374 68.868 -0.044 0.000 1.137 34 T HN 0.610 nan 8.240 nan 0.000 0.511 35 C N 0.926 120.229 119.300 0.006 0.000 2.634 35 C HA 0.990 5.438 4.460 -0.020 0.000 0.313 35 C C 0.052 174.990 174.990 -0.086 0.000 1.198 35 C CA -0.220 58.795 59.018 -0.004 0.000 1.605 35 C CB 0.766 28.540 27.740 0.056 0.000 2.196 35 C HN 1.331 nan 8.230 nan 0.000 0.486 36 T N 0.075 114.519 114.554 -0.184 0.000 2.906 36 T HA 0.818 5.156 4.350 -0.020 0.000 0.295 36 T C -0.618 173.824 174.700 -0.430 0.000 1.061 36 T CA -0.292 61.581 62.100 -0.379 0.000 1.000 36 T CB 1.682 70.442 68.868 -0.179 0.000 1.103 36 T HN 1.524 nan 8.240 nan 0.000 0.486 37 S N 0.555 115.835 115.700 -0.700 0.000 2.565 37 S HA 0.677 5.135 4.470 -0.020 0.000 0.269 37 S C -2.235 172.204 174.600 -0.268 0.000 1.153 37 S CA -0.816 57.119 58.200 -0.440 0.000 0.835 37 S CB 1.565 64.519 63.200 -0.410 0.000 1.122 37 S HN 1.035 nan 8.310 nan 0.000 0.462 38 L N 4.175 125.350 121.223 -0.080 0.000 2.356 38 L HA 0.734 5.062 4.340 -0.020 0.000 0.277 38 L C -1.524 175.367 176.870 0.034 0.000 0.996 38 L CA -0.424 54.409 54.840 -0.011 0.000 0.822 38 L CB 1.283 43.322 42.059 -0.034 0.000 1.256 38 L HN 0.594 nan 8.230 nan 0.000 0.413 39 I N 3.622 124.241 120.570 0.081 0.000 2.493 39 I HA 0.556 4.714 4.170 -0.020 0.000 0.298 39 I C 0.256 176.408 176.117 0.059 0.000 0.998 39 I CA -0.306 61.051 61.300 0.095 0.000 1.137 39 I CB 1.863 39.960 38.000 0.162 0.000 1.310 39 I HN 0.747 nan 8.210 nan 0.000 0.445 40 T N 2.524 117.106 114.554 0.046 0.000 2.908 40 T HA 0.739 5.077 4.350 -0.020 0.000 0.290 40 T C -0.754 173.970 174.700 0.041 0.000 1.034 40 T CA -0.740 61.379 62.100 0.032 0.000 1.010 40 T CB 2.692 71.567 68.868 0.011 0.000 1.068 40 T HN 0.473 nan 8.240 nan 0.000 0.481 41 Q N 0.822 120.645 119.800 0.039 0.000 2.280 41 Q HA 0.407 4.736 4.340 -0.020 0.000 0.259 41 Q C -1.248 174.762 176.000 0.017 0.000 0.964 41 Q CA -0.432 55.390 55.803 0.032 0.000 0.844 41 Q CB 1.883 30.651 28.738 0.050 0.000 1.334 41 Q HN 0.810 nan 8.270 nan 0.000 0.423 42 R N 4.045 124.532 120.500 -0.021 0.000 2.308 42 R HA 0.621 4.949 4.340 -0.020 0.000 0.305 42 R C -0.779 175.447 176.300 -0.123 0.000 1.053 42 R CA -0.190 55.868 56.100 -0.070 0.000 0.957 42 R CB 0.613 30.813 30.300 -0.167 0.000 1.022 42 R HN 0.742 nan 8.270 nan 0.000 0.461 43 I N 4.085 124.584 120.570 -0.118 0.000 2.478 43 I HA 0.177 4.335 4.170 -0.020 0.000 0.287 43 I C -0.229 175.809 176.117 -0.133 0.000 1.042 43 I CA -0.824 60.422 61.300 -0.091 0.000 1.067 43 I CB 1.937 39.941 38.000 0.007 0.000 1.233 43 I HN 0.587 nan 8.210 nan 0.000 0.431 44 H N 6.023 125.148 119.070 0.092 0.000 2.970 44 H HA 0.562 5.106 4.556 -0.020 0.000 0.226 44 H C -0.154 175.232 175.328 0.096 0.000 1.909 44 H CA -0.054 56.057 56.048 0.105 0.000 1.388 44 H CB 0.059 29.849 29.762 0.046 0.000 1.773 44 H HN 0.665 nan 8.280 nan 0.000 0.559 45 A N 2.320 125.233 122.820 0.154 0.000 2.606 45 A HA 0.546 4.854 4.320 -0.020 0.000 0.293 45 A C -2.888 174.755 177.584 0.098 0.000 1.082 45 A CA -1.720 50.386 52.037 0.115 0.000 0.685 45 A CB 1.645 20.695 19.000 0.082 0.000 1.284 45 A HN 0.062 nan 8.150 nan 0.000 0.408 46 P HA 0.351 nan 4.420 nan 0.000 0.272 46 P C 0.858 178.187 177.300 0.048 0.000 1.223 46 P CA 0.489 63.620 63.100 0.052 0.000 0.784 46 P CB 0.965 32.690 31.700 0.042 0.000 0.923 47 A N 2.285 125.121 122.820 0.027 0.000 2.019 47 A HA -0.181 4.128 4.320 -0.020 0.000 0.219 47 A C 2.082 179.716 177.584 0.083 0.000 1.164 47 A CA 2.170 54.230 52.037 0.039 0.000 0.644 47 A CB -1.717 17.269 19.000 -0.024 0.000 0.805 47 A HN 0.618 nan 8.150 nan 0.000 0.449 48 S N -0.665 115.071 115.700 0.060 0.000 2.442 48 S HA -0.074 4.384 4.470 -0.020 0.000 0.236 48 S C 1.563 176.222 174.600 0.097 0.000 1.007 48 S CA 1.394 59.646 58.200 0.088 0.000 0.965 48 S CB -0.500 62.730 63.200 0.050 0.000 0.773 48 S HN 0.258 nan 8.310 nan 0.000 0.504 49 V N 0.908 120.867 119.914 0.075 0.000 2.599 49 V HA 0.036 4.144 4.120 -0.020 0.000 0.245 49 V C 2.551 178.677 176.094 0.054 0.000 1.046 49 V CA 0.950 63.284 62.300 0.057 0.000 1.065 49 V CB -0.291 31.559 31.823 0.045 0.000 0.703 49 V HN 0.426 nan 8.190 nan 0.000 0.464 50 V N -0.264 119.694 119.914 0.073 0.000 2.323 50 V HA -0.252 3.856 4.120 -0.020 0.000 0.244 50 V C 2.140 178.283 176.094 0.081 0.000 1.041 50 V CA 2.252 64.584 62.300 0.053 0.000 1.025 50 V CB -0.749 31.113 31.823 0.066 0.000 0.656 50 V HN 0.784 nan 8.190 nan 0.000 0.451 51 W N 2.199 123.472 121.300 -0.045 0.000 2.318 51 W HA -0.172 4.480 4.660 -0.014 0.000 0.313 51 W C -0.617 175.885 176.519 -0.030 0.000 1.221 51 W CA 1.978 59.299 57.345 -0.040 0.000 1.266 51 W CB -1.489 27.952 29.460 -0.032 0.000 1.150 51 W HN 0.348 nan 8.180 nan 0.000 0.496 52 P HA -0.185 nan 4.420 nan 0.000 0.219 52 P C 1.846 178.999 177.300 -0.246 0.000 1.146 52 P CA 1.800 64.731 63.100 -0.282 0.000 0.808 52 P CB -0.424 31.218 31.700 -0.096 0.000 0.779 53 L N -1.702 119.418 121.223 -0.171 0.000 2.093 53 L HA -0.132 4.196 4.340 -0.020 0.000 0.208 53 L C 2.324 179.113 176.870 -0.136 0.000 1.085 53 L CA 1.324 56.090 54.840 -0.122 0.000 0.755 53 L CB -0.624 41.363 42.059 -0.121 0.000 0.904 53 L HN -0.065 nan 8.230 nan 0.000 0.435 54 I N -0.917 119.489 120.570 -0.274 0.000 2.400 54 I HA -0.170 3.989 4.170 -0.020 0.000 0.248 54 I C 2.658 178.606 176.117 -0.280 0.000 1.109 54 I CA 0.480 61.653 61.300 -0.211 0.000 1.425 54 I CB -0.080 37.804 38.000 -0.193 0.000 1.094 54 I HN 0.126 nan 8.210 nan 0.000 0.425 55 R N 1.726 121.819 120.500 -0.678 0.000 2.148 55 R HA -0.099 4.229 4.340 -0.020 0.000 0.227 55 R C 1.227 177.365 176.300 -0.269 0.000 1.103 55 R CA 0.806 56.470 56.100 -0.726 0.000 0.983 55 R CB -0.435 29.113 30.300 -1.253 0.000 0.874 55 R HN -0.007 nan 8.270 nan 0.000 0.451 56 R N 0.862 121.249 120.500 -0.187 0.000 2.605 56 R HA -0.008 4.321 4.340 -0.020 0.000 0.271 56 R C 0.375 176.675 176.300 -0.000 0.000 1.418 56 R CA -0.020 56.037 56.100 -0.072 0.000 1.102 56 R CB -1.262 28.994 30.300 -0.073 0.000 1.131 56 R HN 0.195 nan 8.270 nan 0.000 0.554 57 F N 2.167 122.050 119.950 -0.113 0.000 2.216 57 F HA -0.182 4.333 4.527 -0.020 0.000 0.300 57 F C 1.476 177.215 175.800 -0.102 0.000 1.085 57 F CA 2.111 60.049 58.000 -0.103 0.000 1.326 57 F CB 0.181 39.133 39.000 -0.079 0.000 1.027 57 F HN 0.662 nan 8.300 nan 0.000 0.497 58 D N -1.329 119.025 120.400 -0.077 0.000 2.349 58 D HA -0.115 4.513 4.640 -0.020 0.000 0.224 58 D C 0.473 176.671 176.300 -0.171 0.000 1.029 58 D CA 0.372 54.281 54.000 -0.151 0.000 0.879 58 D CB -1.170 39.602 40.800 -0.046 0.000 0.906 58 D HN 0.456 nan 8.370 nan 0.000 0.528 59 N N 0.333 118.935 118.700 -0.164 0.000 2.642 59 N HA 0.117 4.846 4.740 -0.020 0.000 0.308 59 N C -1.874 173.539 175.510 -0.161 0.000 1.914 59 N CA -1.273 51.694 53.050 -0.138 0.000 0.893 59 N CB 0.986 39.425 38.487 -0.080 0.000 1.322 59 N HN -0.075 nan 8.380 nan 0.000 0.490 60 P HA -0.148 nan 4.420 nan 0.000 0.222 60 P C 1.167 178.227 177.300 -0.401 0.000 1.147 60 P CA 1.031 63.898 63.100 -0.389 0.000 0.790 60 P CB 0.157 31.571 31.700 -0.478 0.000 0.780 61 E N 1.033 121.074 120.200 -0.266 0.000 2.265 61 E HA -0.189 4.149 4.350 -0.020 0.000 0.196 61 E C 1.868 178.358 176.600 -0.183 0.000 0.996 61 E CA 0.718 56.985 56.400 -0.222 0.000 0.832 61 E CB -0.763 28.845 29.700 -0.154 0.000 0.756 61 E HN 0.260 nan 8.360 nan 0.000 0.491 62 R N 0.042 120.469 120.500 -0.122 0.000 2.159 62 R HA -0.156 4.172 4.340 -0.020 0.000 0.237 62 R C 1.420 177.725 176.300 0.008 0.000 1.131 62 R CA 1.916 57.991 56.100 -0.041 0.000 0.982 62 R CB -0.202 30.106 30.300 0.013 0.000 0.868 62 R HN 0.514 nan 8.270 nan 0.000 0.453 63 Y N -2.207 118.007 120.300 -0.143 0.000 2.610 63 Y HA 0.446 4.985 4.550 -0.018 0.000 0.254 63 Y C -0.509 175.257 175.900 -0.222 0.000 1.110 63 Y CA -0.862 57.144 58.100 -0.157 0.000 1.238 63 Y CB 0.408 38.815 38.460 -0.088 0.000 1.322 63 Y HN -0.335 nan 8.280 nan 0.000 0.547 64 K N 1.456 121.536 120.400 -0.533 0.000 2.203 64 K HA 0.341 4.650 4.320 -0.020 0.000 0.251 64 K C -0.886 175.462 176.600 -0.420 0.000 0.944 64 K CA -0.911 55.091 56.287 -0.476 0.000 0.829 64 K CB 1.390 33.601 32.500 -0.481 0.000 1.125 64 K HN 0.167 nan 8.250 nan 0.000 0.430 65 H N 1.141 120.105 119.070 -0.176 0.000 2.488 65 H HA 0.195 4.740 4.556 -0.019 0.000 0.347 65 H C 0.200 175.414 175.328 -0.191 0.000 1.174 65 H CA -0.124 55.722 56.048 -0.336 0.000 1.307 65 H CB 0.607 30.005 29.762 -0.607 0.000 1.517 65 H HN 0.621 nan 8.280 nan 0.000 0.554 66 F N -1.775 118.215 119.950 0.067 0.000 2.699 66 F HA -0.230 4.285 4.527 -0.020 0.000 0.343 66 F C 0.074 175.854 175.800 -0.032 0.000 0.633 66 F CA 0.053 58.060 58.000 0.011 0.000 1.365 66 F CB -1.983 37.021 39.000 0.007 0.000 1.795 66 F HN 0.155 nan 8.300 nan 0.000 0.304 67 V N 1.403 121.342 119.914 0.042 0.000 2.364 67 V HA 0.173 4.281 4.120 -0.020 0.000 0.272 67 V C 1.220 177.296 176.094 -0.030 0.000 1.036 67 V CA -0.184 62.103 62.300 -0.021 0.000 0.880 67 V CB 1.639 33.401 31.823 -0.102 0.000 0.991 67 V HN 0.278 nan 8.190 nan 0.000 0.460 68 K N 4.438 124.830 120.400 -0.013 0.000 2.242 68 K HA 0.226 4.534 4.320 -0.020 0.000 0.200 68 K C 0.854 177.435 176.600 -0.032 0.000 1.050 68 K CA 0.455 56.734 56.287 -0.015 0.000 0.981 68 K CB 0.454 32.956 32.500 0.003 0.000 0.795 68 K HN 0.599 nan 8.250 nan 0.000 0.477 69 R N -0.522 119.952 120.500 -0.043 0.000 2.629 69 R HA 0.269 4.597 4.340 -0.020 0.000 0.266 69 R C -2.235 174.020 176.300 -0.075 0.000 1.051 69 R CA -0.690 55.379 56.100 -0.053 0.000 0.895 69 R CB 2.046 32.324 30.300 -0.037 0.000 1.246 69 R HN 0.192 nan 8.270 nan 0.000 0.459 70 C N 3.331 122.577 119.300 -0.089 0.000 2.782 70 C HA 0.788 5.236 4.460 -0.020 0.000 0.328 70 C C -1.522 173.410 174.990 -0.097 0.000 1.145 70 C CA -0.460 58.488 59.018 -0.116 0.000 1.358 70 C CB 1.412 29.046 27.740 -0.177 0.000 1.841 70 C HN 1.013 nan 8.230 nan 0.000 0.477 71 R N 4.820 125.268 120.500 -0.087 0.000 2.710 71 R HA 0.661 4.989 4.340 -0.020 0.000 0.270 71 R C -1.917 174.357 176.300 -0.044 0.000 1.021 71 R CA -0.931 55.133 56.100 -0.059 0.000 0.889 71 R CB 0.876 31.154 30.300 -0.036 0.000 1.243 71 R HN 0.634 nan 8.270 nan 0.000 0.464 72 L N 3.184 124.398 121.223 -0.014 0.000 2.367 72 L HA 0.302 4.630 4.340 -0.020 0.000 0.275 72 L C 1.432 178.318 176.870 0.027 0.000 1.129 72 L CA -0.366 54.491 54.840 0.029 0.000 0.839 72 L CB 1.095 43.188 42.059 0.057 0.000 1.133 72 L HN 0.738 nan 8.230 nan 0.000 0.453 73 I N -0.540 120.054 120.570 0.040 0.000 3.968 73 I HA 0.213 4.371 4.170 -0.020 0.000 0.328 73 I C 0.486 176.626 176.117 0.039 0.000 1.290 73 I CA -0.034 61.285 61.300 0.032 0.000 1.163 73 I CB 0.487 38.504 38.000 0.028 0.000 1.024 73 I HN 0.571 nan 8.210 nan 0.000 0.413 74 S N -0.012 115.720 115.700 0.054 0.000 2.543 74 S HA 0.732 5.191 4.470 -0.020 0.000 0.274 74 S C -0.227 174.406 174.600 0.054 0.000 1.149 74 S CA -0.103 58.126 58.200 0.047 0.000 0.866 74 S CB 1.265 64.492 63.200 0.044 0.000 1.111 74 S HN 1.250 nan 8.310 nan 0.000 0.457 75 G N 1.663 110.485 108.800 0.037 0.000 2.757 75 G HA2 0.013 3.961 3.960 -0.020 0.000 0.638 75 G HA3 0.013 3.961 3.960 -0.020 0.000 0.638 75 G C -0.633 174.287 174.900 0.033 0.000 1.344 75 G CA 0.200 45.318 45.100 0.030 0.000 0.855 75 G HN 0.812 nan 8.290 nan 0.000 0.537 76 D N 0.304 120.718 120.400 0.024 0.000 2.469 76 D HA 0.412 5.040 4.640 -0.020 0.000 0.213 76 D C 1.696 178.014 176.300 0.031 0.000 1.135 76 D CA 1.573 55.588 54.000 0.024 0.000 0.834 76 D CB 0.644 41.451 40.800 0.012 0.000 1.009 76 D HN 1.865 nan 8.370 nan 0.000 0.507 77 G N 0.760 109.581 108.800 0.036 0.000 2.273 77 G HA2 -0.164 3.784 3.960 -0.020 0.000 0.162 77 G HA3 -0.164 3.784 3.960 -0.020 0.000 0.162 77 G C -0.057 174.822 174.900 -0.036 0.000 1.006 77 G CA -0.463 44.664 45.100 0.046 0.000 0.704 77 G HN 0.119 nan 8.290 nan 0.000 0.487 78 D N 0.043 120.409 120.400 -0.057 0.000 2.478 78 D HA 0.532 5.160 4.640 -0.020 0.000 0.263 78 D C 1.057 177.275 176.300 -0.137 0.000 1.153 78 D CA -0.486 53.462 54.000 -0.086 0.000 1.038 78 D CB 1.130 41.901 40.800 -0.048 0.000 1.120 78 D HN 0.079 nan 8.370 nan 0.000 0.564 79 V N 0.365 120.206 119.914 -0.122 0.000 2.752 79 V HA 0.253 4.361 4.120 -0.020 0.000 0.306 79 V C 1.650 177.695 176.094 -0.080 0.000 1.099 79 V CA 1.847 64.079 62.300 -0.114 0.000 1.240 79 V CB 0.287 32.074 31.823 -0.060 0.000 0.887 79 V HN 0.954 nan 8.190 nan 0.000 0.499 80 G N 3.551 112.305 108.800 -0.078 0.000 2.258 80 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.233 80 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.233 80 G C 0.417 175.299 174.900 -0.030 0.000 1.006 80 G CA 0.115 45.197 45.100 -0.031 0.000 0.620 80 G HN 0.813 nan 8.290 nan 0.000 0.511 81 S N -0.136 115.513 115.700 -0.084 0.000 2.568 81 S HA 0.472 4.930 4.470 -0.020 0.000 0.282 81 S C 0.302 174.956 174.600 0.091 0.000 1.338 81 S CA 0.288 58.481 58.200 -0.011 0.000 1.045 81 S CB 1.984 65.174 63.200 -0.016 0.000 0.873 81 S HN 0.915 nan 8.310 nan 0.000 0.516 82 V N 4.017 124.042 119.914 0.185 0.000 2.487 82 V HA 0.480 4.589 4.120 -0.020 0.000 0.298 82 V C 0.125 176.358 176.094 0.232 0.000 1.028 82 V CA -0.917 61.529 62.300 0.244 0.000 0.860 82 V CB 1.451 33.359 31.823 0.141 0.000 0.991 82 V HN 0.912 nan 8.190 nan 0.000 0.427 83 R N 2.594 123.229 120.500 0.225 0.000 2.668 83 R HA 0.766 5.094 4.340 -0.020 0.000 0.279 83 R C -0.649 175.639 176.300 -0.020 0.000 0.976 83 R CA -0.782 55.317 56.100 -0.001 0.000 0.978 83 R CB 2.280 32.397 30.300 -0.306 0.000 1.133 83 R HN 0.693 nan 8.270 nan 0.000 0.484 84 E N 2.288 122.464 120.200 -0.039 0.000 2.133 84 E HA 0.276 4.614 4.350 -0.020 0.000 0.274 84 E C -1.311 175.253 176.600 -0.060 0.000 0.930 84 E CA -0.878 55.506 56.400 -0.026 0.000 0.770 84 E CB 1.759 31.452 29.700 -0.012 0.000 1.104 84 E HN 0.433 nan 8.360 nan 0.000 0.403 85 V N 4.131 124.014 119.914 -0.052 0.000 2.417 85 V HA 0.294 4.402 4.120 -0.020 0.000 0.291 85 V C -0.088 175.991 176.094 -0.024 0.000 1.024 85 V CA -0.706 61.552 62.300 -0.070 0.000 0.861 85 V CB 1.821 33.583 31.823 -0.100 0.000 0.985 85 V HN 0.733 nan 8.190 nan 0.000 0.436 86 T N 4.818 119.355 114.554 -0.028 0.000 2.733 86 T HA 0.518 4.856 4.350 -0.020 0.000 0.294 86 T C -0.181 174.521 174.700 0.004 0.000 0.956 86 T CA -0.242 61.855 62.100 -0.005 0.000 0.987 86 T CB 1.180 70.042 68.868 -0.009 0.000 0.920 86 T HN 0.358 nan 8.240 nan 0.000 0.470 87 V N 5.179 125.108 119.914 0.024 0.000 2.483 87 V HA 0.571 4.679 4.120 -0.020 0.000 0.295 87 V C 0.081 176.206 176.094 0.051 0.000 1.035 87 V CA -1.062 61.261 62.300 0.039 0.000 0.896 87 V CB 1.324 33.162 31.823 0.026 0.000 0.986 87 V HN 0.840 nan 8.190 nan 0.000 0.447 88 I N 2.627 123.252 120.570 0.092 0.000 2.525 88 I HA 0.961 5.119 4.170 -0.020 0.000 0.301 88 I C 0.216 176.377 176.117 0.073 0.000 0.992 88 I CA 0.113 61.466 61.300 0.089 0.000 1.162 88 I CB 1.944 40.008 38.000 0.107 0.000 1.332 88 I HN 0.708 nan 8.210 nan 0.000 0.458 89 S N 2.182 117.895 115.700 0.022 0.000 2.843 89 S HA 0.613 5.071 4.470 -0.020 0.000 0.301 89 S C 0.876 175.467 174.600 -0.014 0.000 1.206 89 S CA -0.276 57.899 58.200 -0.042 0.000 0.875 89 S CB 0.595 63.744 63.200 -0.086 0.000 1.248 89 S HN 0.964 nan 8.310 nan 0.000 0.555 90 G N -0.011 108.765 108.800 -0.039 0.000 2.470 90 G HA2 0.160 4.108 3.960 -0.020 0.000 0.220 90 G HA3 0.160 4.108 3.960 -0.020 0.000 0.220 90 G C 0.458 175.347 174.900 -0.018 0.000 1.121 90 G CA 0.521 45.607 45.100 -0.023 0.000 0.766 90 G HN 0.526 nan 8.290 nan 0.000 0.553 91 L N 0.245 121.455 121.223 -0.023 0.000 2.431 91 L HA 0.370 4.698 4.340 -0.020 0.000 0.260 91 L C -1.914 174.954 176.870 -0.003 0.000 1.098 91 L CA -2.212 52.619 54.840 -0.015 0.000 0.800 91 L CB 1.014 43.062 42.059 -0.019 0.000 1.210 91 L HN -0.128 nan 8.230 nan 0.000 0.465 92 P HA 0.046 nan 4.420 nan 0.000 0.270 92 P C -0.890 176.416 177.300 0.009 0.000 1.223 92 P CA -0.344 62.758 63.100 0.004 0.000 0.785 92 P CB 0.396 32.097 31.700 0.002 0.000 0.923 93 A N 2.028 124.855 122.820 0.012 0.000 2.565 93 A HA 0.402 4.710 4.320 -0.020 0.000 0.237 93 A C 0.499 178.092 177.584 0.015 0.000 1.053 93 A CA 0.604 52.651 52.037 0.016 0.000 0.755 93 A CB -0.722 18.287 19.000 0.014 0.000 0.980 93 A HN 0.570 nan 8.150 nan 0.000 0.506 94 S N 0.899 116.613 115.700 0.024 0.000 2.599 94 S HA 0.826 5.284 4.470 -0.020 0.000 0.287 94 S C -0.293 174.328 174.600 0.036 0.000 1.105 94 S CA -0.061 58.155 58.200 0.027 0.000 0.899 94 S CB 1.571 64.799 63.200 0.048 0.000 1.100 94 S HN 1.427 nan 8.310 nan 0.000 0.482 95 T N -1.323 113.241 114.554 0.016 0.000 2.925 95 T HA 0.766 5.104 4.350 -0.020 0.000 0.285 95 T C -0.296 174.426 174.700 0.038 0.000 1.021 95 T CA -0.712 61.399 62.100 0.018 0.000 1.042 95 T CB 1.419 70.282 68.868 -0.009 0.000 1.037 95 T HN 0.959 nan 8.240 nan 0.000 0.481 96 S N 1.561 117.317 115.700 0.094 0.000 2.736 96 S HA 0.576 5.034 4.470 -0.020 0.000 0.285 96 S C -0.395 174.277 174.600 0.121 0.000 1.163 96 S CA -0.693 57.635 58.200 0.212 0.000 1.025 96 S CB 0.819 64.223 63.200 0.340 0.000 1.030 96 S HN 1.179 nan 8.310 nan 0.000 0.486 97 T N 2.094 116.718 114.554 0.117 0.000 2.795 97 T HA 0.691 5.030 4.350 -0.020 0.000 0.282 97 T C -0.575 174.231 174.700 0.176 0.000 0.980 97 T CA -0.653 61.511 62.100 0.106 0.000 1.012 97 T CB 1.145 70.059 68.868 0.076 0.000 0.936 97 T HN 0.658 nan 8.240 nan 0.000 0.457 98 E N 1.577 121.888 120.200 0.185 0.000 2.272 98 E HA 0.466 4.804 4.350 -0.020 0.000 0.269 98 E C -0.764 176.082 176.600 0.410 0.000 0.877 98 E CA -0.941 55.647 56.400 0.313 0.000 0.755 98 E CB 2.730 32.568 29.700 0.231 0.000 1.192 98 E HN 0.607 nan 8.360 nan 0.000 0.422 99 R N 2.464 123.222 120.500 0.430 0.000 2.514 99 R HA 0.352 4.681 4.340 -0.020 0.000 0.301 99 R C -1.176 175.268 176.300 0.240 0.000 0.962 99 R CA -0.916 55.368 56.100 0.307 0.000 0.882 99 R CB 0.891 31.306 30.300 0.191 0.000 1.143 99 R HN 0.360 nan 8.270 nan 0.000 0.452 100 L N 4.373 125.484 121.223 -0.187 0.000 2.385 100 L HA 0.174 4.502 4.340 -0.020 0.000 0.281 100 L C 0.429 177.255 176.870 -0.073 0.000 1.106 100 L CA 0.693 55.298 54.840 -0.392 0.000 0.856 100 L CB 0.982 42.399 42.059 -1.070 0.000 1.186 100 L HN 0.773 nan 8.230 nan 0.000 0.453 101 E N 4.666 124.923 120.200 0.096 0.000 2.251 101 E HA 0.111 4.449 4.350 -0.020 0.000 0.194 101 E C -0.558 176.177 176.600 0.225 0.000 0.964 101 E CA 0.568 57.058 56.400 0.149 0.000 0.868 101 E CB 0.522 30.331 29.700 0.182 0.000 0.828 101 E HN 0.496 nan 8.360 nan 0.000 0.481 102 F N -0.011 119.965 119.950 0.044 0.000 2.654 102 F HA 0.360 4.875 4.527 -0.021 0.000 0.314 102 F C -1.819 174.028 175.800 0.078 0.000 1.116 102 F CA -0.846 57.185 58.000 0.052 0.000 1.017 102 F CB 1.344 40.378 39.000 0.057 0.000 1.285 102 F HN -0.368 nan 8.300 nan 0.000 0.448 103 V N 4.417 123.870 119.914 -0.769 0.000 2.808 103 V HA 0.436 4.544 4.120 -0.020 0.000 0.308 103 V C -1.701 173.935 176.094 -0.763 0.000 1.099 103 V CA -0.657 61.349 62.300 -0.489 0.000 0.920 103 V CB 1.985 33.724 31.823 -0.140 0.000 1.014 103 V HN 0.687 nan 8.190 nan 0.000 0.425 104 D N 2.508 122.640 120.400 -0.447 0.000 2.421 104 D HA 0.295 4.923 4.640 -0.020 0.000 0.254 104 D C 0.255 176.444 176.300 -0.184 0.000 1.238 104 D CA -0.264 53.570 54.000 -0.277 0.000 0.919 104 D CB 1.731 42.462 40.800 -0.116 0.000 1.152 104 D HN 0.515 nan 8.370 nan 0.000 0.552 105 D N 1.887 122.236 120.400 -0.084 0.000 2.224 105 D HA -0.109 4.520 4.640 -0.020 0.000 0.205 105 D C 0.822 176.943 176.300 -0.297 0.000 0.965 105 D CA 0.711 54.664 54.000 -0.078 0.000 0.852 105 D CB 0.599 41.468 40.800 0.115 0.000 0.947 105 D HN 0.497 nan 8.370 nan 0.000 0.494 106 D N -0.148 120.129 120.400 -0.205 0.000 2.162 106 D HA -0.076 4.552 4.640 -0.020 0.000 0.203 106 D C 1.511 177.562 176.300 -0.415 0.000 0.967 106 D CA 0.899 54.737 54.000 -0.270 0.000 0.840 106 D CB -0.247 40.433 40.800 -0.201 0.000 0.972 106 D HN 0.374 nan 8.370 nan 0.000 0.482 107 H N -0.098 118.792 119.070 -0.301 0.000 2.553 107 H HA 0.305 4.853 4.556 -0.014 0.000 0.265 107 H C -0.097 174.917 175.328 -0.524 0.000 0.964 107 H CA 0.022 55.875 56.048 -0.324 0.000 1.156 107 H CB 0.265 29.889 29.762 -0.230 0.000 1.411 107 H HN -0.111 nan 8.280 nan 0.000 0.558 108 R N -0.002 120.056 120.500 -0.737 0.000 3.209 108 R HA -0.112 4.216 4.340 -0.020 0.000 0.252 108 R C -1.349 174.483 176.300 -0.781 0.000 0.958 108 R CA 0.175 55.408 56.100 -1.445 0.000 0.651 108 R CB -2.088 27.518 30.300 -1.157 0.000 1.142 108 R HN 0.045 nan 8.270 nan 0.000 0.441 109 V N 1.555 121.197 119.914 -0.454 0.000 2.604 109 V HA 0.670 4.778 4.120 -0.020 0.000 0.305 109 V C 0.010 176.253 176.094 0.248 0.000 1.043 109 V CA -0.805 61.442 62.300 -0.089 0.000 0.888 109 V CB 2.176 33.807 31.823 -0.320 0.000 0.995 109 V HN 0.312 nan 8.190 nan 0.000 0.429 110 L N 3.562 125.010 121.223 0.375 0.000 2.436 110 L HA 0.779 5.107 4.340 -0.020 0.000 0.268 110 L C -0.616 176.492 176.870 0.397 0.000 0.974 110 L CA 0.217 55.296 54.840 0.397 0.000 0.826 110 L CB 2.319 44.618 42.059 0.402 0.000 1.291 110 L HN 0.703 nan 8.230 nan 0.000 0.406 111 S N 4.367 120.308 115.700 0.402 0.000 2.521 111 S HA 0.787 5.246 4.470 -0.020 0.000 0.295 111 S C -1.008 173.837 174.600 0.408 0.000 1.098 111 S CA -0.494 57.919 58.200 0.355 0.000 0.999 111 S CB 1.506 64.881 63.200 0.291 0.000 1.034 111 S HN 0.538 nan 8.310 nan 0.000 0.483 112 F N 0.623 120.733 119.950 0.266 0.000 2.643 112 F HA 0.887 5.402 4.527 -0.021 0.000 0.314 112 F C -0.794 175.158 175.800 0.254 0.000 1.096 112 F CA -1.299 56.863 58.000 0.271 0.000 0.953 112 F CB 1.433 40.676 39.000 0.406 0.000 1.345 112 F HN 0.618 nan 8.300 nan 0.000 0.468 113 R N 1.194 121.918 120.500 0.373 0.000 2.698 113 R HA 0.756 5.085 4.340 -0.020 0.000 0.275 113 R C -2.203 174.328 176.300 0.385 0.000 1.001 113 R CA -1.075 55.159 56.100 0.224 0.000 0.896 113 R CB 1.785 32.171 30.300 0.144 0.000 1.218 113 R HN 0.615 nan 8.270 nan 0.000 0.462 114 V N 2.970 123.088 119.914 0.340 0.000 2.555 114 V HA 0.042 4.151 4.120 -0.020 0.000 0.286 114 V C 0.964 177.203 176.094 0.241 0.000 1.044 114 V CA -0.138 62.359 62.300 0.328 0.000 1.026 114 V CB 1.430 33.441 31.823 0.312 0.000 0.981 114 V HN 0.737 nan 8.190 nan 0.000 0.480 115 V N 3.694 123.737 119.914 0.215 0.000 2.922 115 V HA 0.441 4.550 4.120 -0.020 0.000 0.242 115 V C 0.981 177.145 176.094 0.116 0.000 1.094 115 V CA 1.289 63.680 62.300 0.152 0.000 1.106 115 V CB 0.378 32.282 31.823 0.135 0.000 0.799 115 V HN 0.958 nan 8.190 nan 0.000 0.474 116 G N -1.866 106.998 108.800 0.108 0.000 2.660 116 G HA2 0.668 4.616 3.960 -0.020 0.000 0.290 116 G HA3 0.668 4.616 3.960 -0.020 0.000 0.290 116 G C -0.611 174.210 174.900 -0.131 0.000 1.432 116 G CA -0.006 45.105 45.100 0.018 0.000 0.807 116 G HN 0.788 nan 8.290 nan 0.000 0.485 120 R N 2.255 122.783 120.500 0.048 0.000 2.153 120 R HA 0.151 4.479 4.340 -0.020 0.000 0.218 120 R C -0.125 176.185 176.300 0.017 0.000 1.072 120 R CA 0.556 56.667 56.100 0.017 0.000 0.990 120 R CB 0.430 30.713 30.300 -0.029 0.000 0.889 120 R HN 0.331 nan 8.270 nan 0.000 0.452 121 L N 3.106 124.326 121.223 -0.004 0.000 2.264 121 L HA 0.313 4.641 4.340 -0.020 0.000 0.287 121 L C -0.511 176.380 176.870 0.036 0.000 1.039 121 L CA -0.653 54.197 54.840 0.017 0.000 0.829 121 L CB 1.368 43.436 42.059 0.016 0.000 1.211 121 L HN -0.044 nan 8.230 nan 0.000 0.427 122 K N 2.783 123.226 120.400 0.070 0.000 2.098 122 K HA 0.333 4.641 4.320 -0.020 0.000 0.258 122 K C 0.251 176.909 176.600 0.097 0.000 0.973 122 K CA -0.770 55.575 56.287 0.097 0.000 0.898 122 K CB 0.914 33.465 32.500 0.085 0.000 1.057 122 K HN 0.438 nan 8.250 nan 0.000 0.447 123 N N 0.686 119.453 118.700 0.111 0.000 2.735 123 N HA -0.251 4.477 4.740 -0.020 0.000 0.248 123 N C -0.769 174.776 175.510 0.058 0.000 1.083 123 N CA 0.642 53.740 53.050 0.079 0.000 0.703 123 N CB -1.836 36.673 38.487 0.037 0.000 1.005 123 N HN 0.607 nan 8.380 nan 0.000 0.550 124 Y N 1.986 122.275 120.300 -0.019 0.000 2.526 124 Y HA 0.132 4.670 4.550 -0.020 0.000 0.330 124 Y C 0.902 176.743 175.900 -0.098 0.000 1.156 124 Y CA 0.341 58.403 58.100 -0.063 0.000 1.419 124 Y CB 0.548 38.971 38.460 -0.062 0.000 1.250 124 Y HN 0.103 nan 8.280 nan 0.000 0.540 125 K N 3.501 123.512 120.400 -0.648 0.000 2.502 125 K HA 0.687 4.995 4.320 -0.020 0.000 0.257 125 K C -1.529 174.665 176.600 -0.678 0.000 0.938 125 K CA -1.075 54.900 56.287 -0.519 0.000 0.819 125 K CB 2.092 34.468 32.500 -0.208 0.000 1.333 125 K HN 0.503 nan 8.250 nan 0.000 0.434 126 S N 1.145 116.547 115.700 -0.497 0.000 2.541 126 S HA 0.581 5.039 4.470 -0.020 0.000 0.280 126 S C -1.459 173.181 174.600 0.067 0.000 1.112 126 S CA -0.586 57.481 58.200 -0.223 0.000 0.925 126 S CB 1.669 64.660 63.200 -0.348 0.000 1.067 126 S HN 0.414 nan 8.310 nan 0.000 0.479 127 V N 3.617 123.674 119.914 0.238 0.000 2.531 127 V HA 0.592 4.700 4.120 -0.020 0.000 0.301 127 V C -0.377 175.908 176.094 0.318 0.000 1.034 127 V CA -0.534 61.876 62.300 0.184 0.000 0.865 127 V CB 1.904 33.688 31.823 -0.065 0.000 0.995 127 V HN 0.965 nan 8.190 nan 0.000 0.424 128 T N 3.388 118.142 114.554 0.333 0.000 2.807 128 T HA 0.644 4.982 4.350 -0.020 0.000 0.279 128 T C -0.189 174.706 174.700 0.325 0.000 0.993 128 T CA -0.538 61.800 62.100 0.396 0.000 0.970 128 T CB 1.600 70.696 68.868 0.381 0.000 0.950 128 T HN 0.860 nan 8.240 nan 0.000 0.441 129 S N 1.329 117.239 115.700 0.350 0.000 2.568 129 S HA 0.812 5.271 4.470 -0.020 0.000 0.293 129 S C -0.921 173.771 174.600 0.152 0.000 1.089 129 S CA -0.782 57.532 58.200 0.190 0.000 0.945 129 S CB 1.555 64.873 63.200 0.196 0.000 1.077 129 S HN 0.424 nan 8.310 nan 0.000 0.485 130 V N 3.040 122.987 119.914 0.055 0.000 2.407 130 V HA 0.528 4.637 4.120 -0.020 0.000 0.291 130 V C -0.908 175.169 176.094 -0.029 0.000 1.018 130 V CA -0.695 61.638 62.300 0.056 0.000 0.842 130 V CB 1.213 33.109 31.823 0.123 0.000 0.996 130 V HN 0.945 nan 8.190 nan 0.000 0.426 131 N N 3.759 122.469 118.700 0.016 0.000 2.346 131 N HA 0.387 5.115 4.740 -0.020 0.000 0.289 131 N C -0.826 174.639 175.510 -0.075 0.000 1.027 131 N CA -0.546 52.474 53.050 -0.051 0.000 0.864 131 N CB 3.087 41.597 38.487 0.038 0.000 1.370 131 N HN 0.734 nan 8.380 nan 0.000 0.481 132 E N 1.883 121.933 120.200 -0.251 0.000 2.242 132 E HA 0.503 4.842 4.350 -0.020 0.000 0.275 132 E C -1.196 175.084 176.600 -0.533 0.000 1.002 132 E CA -0.348 55.906 56.400 -0.245 0.000 0.841 132 E CB 1.015 30.608 29.700 -0.178 0.000 1.109 132 E HN 0.314 nan 8.360 nan 0.000 0.394 133 F N 2.108 121.787 119.950 -0.453 0.000 2.620 133 F HA 0.433 4.952 4.527 -0.013 0.000 0.320 133 F C -0.784 174.775 175.800 -0.402 0.000 1.069 133 F CA -1.098 56.591 58.000 -0.518 0.000 0.953 133 F CB 1.378 39.807 39.000 -0.952 0.000 1.322 133 F HN 0.307 nan 8.300 nan 0.000 0.479 134 L N 2.282 123.516 121.223 0.017 0.000 2.322 134 L HA 0.493 4.821 4.340 -0.020 0.000 0.281 134 L C -0.572 176.431 176.870 0.221 0.000 1.014 134 L CA -0.385 54.510 54.840 0.092 0.000 0.815 134 L CB 1.263 43.355 42.059 0.055 0.000 1.247 134 L HN 0.520 nan 8.230 nan 0.000 0.421 135 N N 3.367 122.234 118.700 0.279 0.000 3.083 135 N HA 0.116 4.845 4.740 -0.020 0.000 0.260 135 N C 0.598 176.195 175.510 0.144 0.000 1.163 135 N CA 0.092 53.299 53.050 0.261 0.000 1.060 135 N CB 0.590 39.239 38.487 0.270 0.000 1.345 135 N HN 0.779 nan 8.380 nan 0.000 0.515 136 Q N 0.131 120.001 119.800 0.117 0.000 2.152 136 Q HA -0.182 4.146 4.340 -0.020 0.000 0.206 136 Q C 0.822 176.857 176.000 0.058 0.000 0.985 136 Q CA 1.649 57.497 55.803 0.076 0.000 0.863 136 Q CB 0.128 28.904 28.738 0.064 0.000 0.904 136 Q HN 0.614 nan 8.270 nan 0.000 0.422 137 D N -1.341 119.092 120.400 0.055 0.000 2.371 137 D HA -0.054 4.574 4.640 -0.020 0.000 0.234 137 D C 0.616 176.937 176.300 0.035 0.000 1.049 137 D CA 0.686 54.708 54.000 0.038 0.000 0.907 137 D CB 0.346 41.164 40.800 0.030 0.000 0.891 137 D HN 0.068 nan 8.370 nan 0.000 0.531 138 S N -1.578 114.150 115.700 0.048 0.000 2.658 138 S HA 0.364 4.822 4.470 -0.020 0.000 0.277 138 S C 1.615 176.245 174.600 0.050 0.000 1.078 138 S CA -0.040 58.186 58.200 0.044 0.000 1.124 138 S CB 1.305 64.534 63.200 0.049 0.000 1.016 138 S HN 0.464 nan 8.310 nan 0.000 0.543 139 G N 2.355 111.192 108.800 0.062 0.000 2.189 139 G HA2 -0.294 3.655 3.960 -0.020 0.000 0.267 139 G HA3 -0.294 3.655 3.960 -0.020 0.000 0.267 139 G C -0.093 174.850 174.900 0.072 0.000 0.975 139 G CA 0.493 45.627 45.100 0.057 0.000 0.644 139 G HN 0.461 nan 8.290 nan 0.000 0.537 140 K N 0.534 120.992 120.400 0.096 0.000 2.174 140 K HA 0.556 4.864 4.320 -0.020 0.000 0.275 140 K C 0.768 177.479 176.600 0.185 0.000 1.015 140 K CA -0.116 56.245 56.287 0.123 0.000 0.933 140 K CB 2.328 34.899 32.500 0.119 0.000 1.025 140 K HN 0.536 nan 8.250 nan 0.000 0.463 141 V N 0.478 120.490 119.914 0.164 0.000 2.837 141 V HA 0.615 4.723 4.120 -0.020 0.000 0.310 141 V C -0.701 175.559 176.094 0.277 0.000 1.059 141 V CA -0.499 61.894 62.300 0.155 0.000 1.004 141 V CB 0.432 32.292 31.823 0.062 0.000 1.045 141 V HN 0.857 nan 8.190 nan 0.000 0.465 142 Y N -0.150 120.226 120.300 0.127 0.000 2.689 142 Y HA 0.879 5.419 4.550 -0.016 0.000 0.333 142 Y C -0.552 175.410 175.900 0.104 0.000 1.190 142 Y CA -0.936 57.210 58.100 0.077 0.000 1.063 142 Y CB 1.356 39.819 38.460 0.004 0.000 1.294 142 Y HN 0.635 nan 8.280 nan 0.000 0.466 143 T N 1.626 116.280 114.554 0.167 0.000 2.876 143 T HA 0.615 4.953 4.350 -0.020 0.000 0.289 143 T C -1.460 173.352 174.700 0.186 0.000 1.014 143 T CA -0.701 61.471 62.100 0.121 0.000 0.986 143 T CB 1.787 70.705 68.868 0.083 0.000 1.021 143 T HN 0.589 nan 8.240 nan 0.000 0.458 144 V N 3.299 123.345 119.914 0.219 0.000 2.357 144 V HA 0.416 4.524 4.120 -0.020 0.000 0.284 144 V C -0.108 176.068 176.094 0.136 0.000 1.018 144 V CA -0.746 61.653 62.300 0.165 0.000 0.841 144 V CB 1.577 33.499 31.823 0.164 0.000 0.991 144 V HN 0.707 nan 8.190 nan 0.000 0.437 145 V N 6.783 126.753 119.914 0.095 0.000 2.465 145 V HA 0.449 4.558 4.120 -0.020 0.000 0.279 145 V C -0.037 176.106 176.094 0.081 0.000 1.045 145 V CA -0.394 61.963 62.300 0.096 0.000 0.938 145 V CB 1.495 33.366 31.823 0.080 0.000 0.986 145 V HN 0.616 nan 8.190 nan 0.000 0.467 146 L N 4.577 125.847 121.223 0.078 0.000 2.322 146 L HA 0.652 4.980 4.340 -0.020 0.000 0.281 146 L C -0.197 176.725 176.870 0.088 0.000 1.014 146 L CA -0.307 54.518 54.840 -0.025 0.000 0.815 146 L CB 1.844 43.732 42.059 -0.284 0.000 1.247 146 L HN 0.689 nan 8.230 nan 0.000 0.421 147 E N 2.478 122.747 120.200 0.115 0.000 2.218 147 E HA 0.441 4.779 4.350 -0.020 0.000 0.263 147 E C -1.121 175.636 176.600 0.261 0.000 0.879 147 E CA -0.473 56.086 56.400 0.264 0.000 0.762 147 E CB 1.688 31.570 29.700 0.304 0.000 1.166 147 E HN 0.629 nan 8.360 nan 0.000 0.415 148 S N 3.207 119.132 115.700 0.375 0.000 2.578 148 S HA 0.720 5.178 4.470 -0.020 0.000 0.301 148 S C -0.780 174.073 174.600 0.423 0.000 1.091 148 S CA -0.666 57.740 58.200 0.344 0.000 1.032 148 S CB 0.860 64.297 63.200 0.395 0.000 1.064 148 S HN 0.551 nan 8.310 nan 0.000 0.508 149 Y N -1.812 118.583 120.300 0.159 0.000 2.625 149 Y HA 0.831 5.369 4.550 -0.020 0.000 0.338 149 Y C -0.985 174.549 175.900 -0.610 0.000 1.123 149 Y CA -1.039 56.892 58.100 -0.280 0.000 1.046 149 Y CB 1.075 39.302 38.460 -0.388 0.000 1.299 149 Y HN 0.627 nan 8.280 nan 0.000 0.464 150 T N 2.242 116.292 114.554 -0.839 0.000 2.893 150 T HA 0.671 5.010 4.350 -0.020 0.000 0.293 150 T C -1.722 172.800 174.700 -0.297 0.000 1.027 150 T CA -0.711 60.983 62.100 -0.676 0.000 0.988 150 T CB 1.687 69.909 68.868 -1.075 0.000 1.043 150 T HN 0.864 nan 8.240 nan 0.000 0.461 151 V N 2.066 121.949 119.914 -0.051 0.000 2.969 151 V HA 0.403 4.512 4.120 -0.020 0.000 0.304 151 V C -1.552 174.569 176.094 0.045 0.000 1.192 151 V CA -0.947 61.385 62.300 0.054 0.000 0.962 151 V CB 2.385 34.343 31.823 0.226 0.000 1.045 151 V HN 0.875 nan 8.190 nan 0.000 0.428 152 D N 4.535 124.961 120.400 0.043 0.000 2.425 152 D HA 0.329 4.958 4.640 -0.020 0.000 0.247 152 D C 0.201 176.531 176.300 0.049 0.000 1.147 152 D CA 0.543 54.564 54.000 0.035 0.000 0.879 152 D CB 0.918 41.738 40.800 0.034 0.000 1.179 152 D HN 0.489 nan 8.370 nan 0.000 0.456 153 I N 4.920 125.514 120.570 0.040 0.000 2.452 153 I HA 0.114 4.272 4.170 -0.020 0.000 0.287 153 I C -1.650 174.484 176.117 0.028 0.000 1.079 153 I CA -1.392 59.932 61.300 0.040 0.000 1.387 153 I CB 0.357 38.377 38.000 0.034 0.000 1.404 153 I HN 0.137 nan 8.210 nan 0.000 0.522 154 P HA 0.145 nan 4.420 nan 0.000 0.278 154 P C -0.683 176.620 177.300 0.006 0.000 1.266 154 P CA -0.615 62.493 63.100 0.014 0.000 0.807 154 P CB 0.645 32.348 31.700 0.006 0.000 1.094 155 E N -0.175 120.027 120.200 0.003 0.000 2.406 155 E HA 0.317 4.655 4.350 -0.020 0.000 0.258 155 E C 1.109 177.705 176.600 -0.007 0.000 1.043 155 E CA 1.315 57.715 56.400 -0.000 0.000 0.929 155 E CB -0.960 28.741 29.700 0.000 0.000 0.969 155 E HN 0.751 nan 8.360 nan 0.000 0.462 156 G N 3.758 112.554 108.800 -0.007 0.000 2.259 156 G HA2 -0.264 3.685 3.960 -0.020 0.000 0.217 156 G HA3 -0.264 3.685 3.960 -0.020 0.000 0.217 156 G C 0.099 174.990 174.900 -0.014 0.000 1.001 156 G CA -0.068 45.025 45.100 -0.012 0.000 0.627 156 G HN 0.574 nan 8.290 nan 0.000 0.501 157 N N 1.294 119.987 118.700 -0.012 0.000 2.483 157 N HA 0.574 5.303 4.740 -0.020 0.000 0.269 157 N C 0.570 176.082 175.510 0.004 0.000 1.209 157 N CA 0.689 53.733 53.050 -0.010 0.000 0.969 157 N CB 1.140 39.622 38.487 -0.009 0.000 1.173 157 N HN 0.549 nan 8.380 nan 0.000 0.475 158 T N -3.131 111.429 114.554 0.009 0.000 2.944 158 T HA 0.251 4.589 4.350 -0.020 0.000 0.284 158 T C 0.932 175.651 174.700 0.032 0.000 1.010 158 T CA -0.687 61.424 62.100 0.018 0.000 1.025 158 T CB 1.477 70.355 68.868 0.016 0.000 1.079 158 T HN 0.580 nan 8.240 nan 0.000 0.516 159 E N 0.269 120.489 120.200 0.033 0.000 2.072 159 E HA -0.203 4.135 4.350 -0.020 0.000 0.191 159 E C 1.843 178.478 176.600 0.058 0.000 0.985 159 E CA 1.271 57.698 56.400 0.045 0.000 0.801 159 E CB -0.045 29.675 29.700 0.033 0.000 0.750 159 E HN 0.876 nan 8.360 nan 0.000 0.452 160 E N 0.001 120.230 120.200 0.048 0.000 2.077 160 E HA -0.210 4.128 4.350 -0.020 0.000 0.193 160 E C 1.374 178.015 176.600 0.069 0.000 0.989 160 E CA 1.512 57.944 56.400 0.053 0.000 0.800 160 E CB 0.084 29.807 29.700 0.039 0.000 0.746 160 E HN 0.262 nan 8.360 nan 0.000 0.452 161 D N -0.419 120.018 120.400 0.061 0.000 2.162 161 D HA -0.076 4.552 4.640 -0.020 0.000 0.203 161 D C 1.869 178.236 176.300 0.111 0.000 0.967 161 D CA 1.209 55.251 54.000 0.069 0.000 0.840 161 D CB -0.384 40.436 40.800 0.033 0.000 0.972 161 D HN 0.142 nan 8.370 nan 0.000 0.482 162 T N 0.778 115.397 114.554 0.107 0.000 2.708 162 T HA -0.162 4.176 4.350 -0.020 0.000 0.266 162 T C 1.842 176.672 174.700 0.217 0.000 1.037 162 T CA 1.247 63.442 62.100 0.158 0.000 1.146 162 T CB -0.028 68.915 68.868 0.124 0.000 0.865 162 T HN 0.143 nan 8.240 nan 0.000 0.435 163 K N 0.688 121.200 120.400 0.186 0.000 2.032 163 K HA -0.075 4.234 4.320 -0.020 0.000 0.209 163 K C 2.456 179.173 176.600 0.195 0.000 1.048 163 K CA 1.401 57.820 56.287 0.220 0.000 0.927 163 K CB -0.299 32.290 32.500 0.148 0.000 0.712 163 K HN 0.264 nan 8.250 nan 0.000 0.441 164 M N 0.083 119.776 119.600 0.154 0.000 2.106 164 M HA -0.212 4.256 4.480 -0.020 0.000 0.259 164 M C 1.976 178.369 176.300 0.155 0.000 1.068 164 M CA 1.759 57.140 55.300 0.135 0.000 1.100 164 M CB -0.227 32.442 32.600 0.115 0.000 1.351 164 M HN 0.259 nan 8.290 nan 0.000 0.404 165 F N 0.178 120.149 119.950 0.034 0.000 2.084 165 F HA -0.156 4.360 4.527 -0.019 0.000 0.296 165 F C 1.856 177.649 175.800 -0.011 0.000 1.111 165 F CA 1.757 59.758 58.000 0.001 0.000 1.224 165 F CB -0.776 38.209 39.000 -0.026 0.000 0.991 165 F HN -0.081 nan 8.300 nan 0.000 0.471 166 V N 0.616 120.424 119.914 -0.176 0.000 2.358 166 V HA -0.276 3.832 4.120 -0.020 0.000 0.246 166 V C 2.102 178.057 176.094 -0.232 0.000 1.047 166 V CA 2.128 64.201 62.300 -0.379 0.000 1.035 166 V CB -0.844 30.752 31.823 -0.379 0.000 0.658 166 V HN 0.245 nan 8.190 nan 0.000 0.452 167 D N 0.132 120.549 120.400 0.028 0.000 2.149 167 D HA -0.149 4.479 4.640 -0.020 0.000 0.198 167 D C 2.303 178.619 176.300 0.027 0.000 0.990 167 D CA 1.903 55.976 54.000 0.122 0.000 0.839 167 D CB -0.405 40.489 40.800 0.156 0.000 0.948 167 D HN 0.402 nan 8.370 nan 0.000 0.460 168 T N 0.033 114.563 114.554 -0.039 0.000 2.737 168 T HA -0.082 4.257 4.350 -0.020 0.000 0.265 168 T C 2.221 176.887 174.700 -0.056 0.000 1.038 168 T CA 0.822 62.902 62.100 -0.034 0.000 1.144 168 T CB -0.311 68.540 68.868 -0.028 0.000 0.866 168 T HN -0.025 nan 8.240 nan 0.000 0.434 169 V N 1.197 121.000 119.914 -0.186 0.000 2.307 169 V HA -0.128 3.980 4.120 -0.020 0.000 0.245 169 V C 2.671 178.761 176.094 -0.007 0.000 1.045 169 V CA 1.221 63.447 62.300 -0.123 0.000 1.024 169 V CB -0.700 30.918 31.823 -0.341 0.000 0.651 169 V HN 0.294 nan 8.190 nan 0.000 0.449 170 V N 0.225 120.121 119.914 -0.030 0.000 2.287 170 V HA -0.292 3.816 4.120 -0.020 0.000 0.248 170 V C 2.506 178.676 176.094 0.127 0.000 1.053 170 V CA 2.412 64.760 62.300 0.081 0.000 1.027 170 V CB -0.694 31.203 31.823 0.123 0.000 0.646 170 V HN 0.542 nan 8.190 nan 0.000 0.447 171 K N 0.448 120.909 120.400 0.102 0.000 2.057 171 K HA -0.126 4.182 4.320 -0.020 0.000 0.207 171 K C 1.908 178.577 176.600 0.115 0.000 1.049 171 K CA 1.689 58.038 56.287 0.104 0.000 0.931 171 K CB -0.626 31.922 32.500 0.080 0.000 0.714 171 K HN 0.413 nan 8.250 nan 0.000 0.440 172 L N 0.721 122.013 121.223 0.115 0.000 2.083 172 L HA -0.210 4.118 4.340 -0.020 0.000 0.209 172 L C 1.930 178.957 176.870 0.261 0.000 1.083 172 L CA 1.211 56.147 54.840 0.159 0.000 0.752 172 L CB -0.616 41.505 42.059 0.104 0.000 0.899 172 L HN 0.270 nan 8.230 nan 0.000 0.433 173 N N 0.191 119.032 118.700 0.235 0.000 2.120 173 N HA -0.143 4.585 4.740 -0.020 0.000 0.188 173 N C 1.930 177.584 175.510 0.240 0.000 1.024 173 N CA 1.227 54.392 53.050 0.192 0.000 0.852 173 N CB -0.375 38.209 38.487 0.162 0.000 1.003 173 N HN 0.286 nan 8.380 nan 0.000 0.424 174 L N 1.032 122.379 121.223 0.208 0.000 2.083 174 L HA -0.169 4.159 4.340 -0.020 0.000 0.209 174 L C 2.272 179.207 176.870 0.108 0.000 1.083 174 L CA 1.117 56.047 54.840 0.150 0.000 0.752 174 L CB -0.461 41.674 42.059 0.127 0.000 0.899 174 L HN 0.228 nan 8.230 nan 0.000 0.433 175 Q N 0.058 119.928 119.800 0.117 0.000 2.084 175 Q HA -0.246 4.082 4.340 -0.020 0.000 0.202 175 Q C 2.248 178.306 176.000 0.097 0.000 0.978 175 Q CA 1.514 57.377 55.803 0.099 0.000 0.844 175 Q CB -0.106 28.692 28.738 0.102 0.000 0.898 175 Q HN 0.375 nan 8.270 nan 0.000 0.426 176 K N 0.717 121.186 120.400 0.114 0.000 2.057 176 K HA -0.186 4.122 4.320 -0.020 0.000 0.207 176 K C 2.074 178.708 176.600 0.057 0.000 1.049 176 K CA 0.836 57.154 56.287 0.052 0.000 0.931 176 K CB -0.108 32.315 32.500 -0.129 0.000 0.714 176 K HN 0.102 nan 8.250 nan 0.000 0.440 177 L N 0.853 122.133 121.223 0.095 0.000 2.012 177 L HA -0.097 4.231 4.340 -0.020 0.000 0.210 177 L C 2.131 179.003 176.870 0.004 0.000 1.073 177 L CA 2.426 57.279 54.840 0.021 0.000 0.748 177 L CB -1.046 40.943 42.059 -0.117 0.000 0.891 177 L HN 0.279 nan 8.230 nan 0.000 0.431 178 G N -1.206 107.610 108.800 0.026 0.000 2.418 178 G HA2 -0.193 3.755 3.960 -0.020 0.000 0.217 178 G HA3 -0.193 3.755 3.960 -0.020 0.000 0.217 178 G C 1.533 176.457 174.900 0.040 0.000 1.158 178 G CA 1.023 46.142 45.100 0.032 0.000 0.771 178 G HN 0.346 nan 8.290 nan 0.000 0.545 179 V N 1.586 121.525 119.914 0.043 0.000 2.295 179 V HA -0.161 3.947 4.120 -0.020 0.000 0.246 179 V C 3.338 179.450 176.094 0.029 0.000 1.049 179 V CA 2.096 64.420 62.300 0.039 0.000 1.024 179 V CB -0.907 30.939 31.823 0.038 0.000 0.648 179 V HN 0.482 nan 8.190 nan 0.000 0.447 180 A N -0.060 122.775 122.820 0.024 0.000 1.877 180 A HA -0.126 4.182 4.320 -0.020 0.000 0.216 180 A C 2.382 179.976 177.584 0.016 0.000 1.186 180 A CA 2.191 54.239 52.037 0.017 0.000 0.620 180 A CB -0.777 18.233 19.000 0.018 0.000 0.822 180 A HN 0.588 nan 8.150 nan 0.000 0.443 181 A N -0.652 122.178 122.820 0.016 0.000 2.014 181 A HA -0.001 4.308 4.320 -0.020 0.000 0.218 181 A C 2.292 179.898 177.584 0.037 0.000 1.163 181 A CA 2.178 54.228 52.037 0.022 0.000 0.652 181 A CB -0.965 18.046 19.000 0.019 0.000 0.808 181 A HN 0.744 nan 8.150 nan 0.000 0.449 182 T N -3.547 111.034 114.554 0.044 0.000 3.057 182 T HA 0.088 4.426 4.350 -0.020 0.000 0.254 182 T C 1.394 176.119 174.700 0.041 0.000 1.094 182 T CA 1.388 63.521 62.100 0.055 0.000 1.088 182 T CB -0.024 68.888 68.868 0.072 0.000 0.934 182 T HN 0.717 nan 8.240 nan 0.000 0.497 183 S N -0.420 115.299 115.700 0.031 0.000 2.661 183 S HA 0.653 5.112 4.470 -0.020 0.000 0.275 183 S C 0.524 175.134 174.600 0.018 0.000 1.075 183 S CA -0.086 58.129 58.200 0.024 0.000 1.251 183 S CB 0.085 63.299 63.200 0.024 0.000 1.167 183 S HN 0.687 nan 8.310 nan 0.000 0.648 184 A N 2.517 125.346 122.820 0.016 0.000 2.306 184 A HA 0.839 5.147 4.320 -0.020 0.000 0.330 184 A C -2.760 174.830 177.584 0.009 0.000 1.146 184 A CA -1.689 50.354 52.037 0.010 0.000 0.827 184 A CB -0.319 18.685 19.000 0.007 0.000 1.178 184 A HN 0.307 nan 8.150 nan 0.000 0.490 185 P HA 0.187 nan 4.420 nan 0.000 0.267 185 P C 0.074 177.376 177.300 0.003 0.000 1.200 185 P CA 0.181 63.284 63.100 0.005 0.000 0.772 185 P CB 0.314 32.015 31.700 0.002 0.000 0.855 186 M N 0.000 119.602 119.600 0.003 0.000 2.572 186 M HA 0.000 4.468 4.480 -0.020 0.000 0.227 186 M CA 0.000 55.300 55.300 0.001 0.000 0.988 186 M CB 0.000 32.603 32.600 0.004 0.000 1.302 186 M HN 0.000 nan 8.290 nan 0.000 0.411