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 2r8e_1_B DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.026 0.000 1.165 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.064 42.059 0.008 0.000 0.961 9 A N 1.395 124.229 122.820 0.023 0.000 2.366 9 A HA 0.881 5.203 4.320 0.003 0.000 0.272 9 A C 0.589 178.193 177.584 0.034 0.000 1.135 9 A CA 0.320 52.374 52.037 0.028 0.000 0.804 9 A CB 0.341 19.352 19.000 0.019 0.000 1.064 9 A HN 2.603 nan 8.150 nan 0.000 0.499 10 T N -1.438 113.148 114.554 0.052 0.000 2.906 10 T HA 0.329 4.681 4.350 0.003 0.000 0.295 10 T C 0.884 175.606 174.700 0.037 0.000 1.075 10 T CA -0.050 62.092 62.100 0.071 0.000 1.005 10 T CB 0.709 69.664 68.868 0.145 0.000 1.136 10 T HN 1.422 nan 8.240 nan 0.000 0.498 11 C N 0.354 119.632 119.300 -0.036 0.000 2.466 11 C HA 0.218 4.680 4.460 0.003 0.000 0.283 11 C C 1.356 176.145 174.990 -0.336 0.000 1.472 11 C CA -0.177 58.718 59.018 -0.205 0.000 1.765 11 C CB -2.425 25.132 27.740 -0.304 0.000 1.724 11 C HN 0.818 nan 8.230 nan 0.000 0.560 12 Y N 1.732 122.068 120.300 0.059 0.000 2.467 12 Y HA 0.490 5.039 4.550 -0.002 0.000 0.250 12 Y C 1.520 177.465 175.900 0.075 0.000 1.155 12 Y CA 0.619 58.763 58.100 0.074 0.000 1.249 12 Y CB -0.039 38.488 38.460 0.112 0.000 1.146 12 Y HN 0.613 nan 8.280 nan 0.000 0.524 13 G N 0.048 108.951 108.800 0.172 0.000 2.423 13 G HA2 -0.058 3.904 3.960 0.003 0.000 0.684 13 G HA3 -0.058 3.904 3.960 0.003 0.000 0.684 13 G C -3.168 171.811 174.900 0.132 0.000 1.309 13 G CA -1.624 43.554 45.100 0.129 0.000 0.950 13 G HN -0.195 nan 8.290 nan 0.000 0.587 14 P HA 0.413 nan 4.420 nan 0.000 0.266 14 P C 0.362 177.732 177.300 0.116 0.000 1.195 14 P CA 0.038 63.190 63.100 0.087 0.000 0.768 14 P CB 1.122 32.861 31.700 0.065 0.000 0.838 15 V N -0.355 119.612 119.914 0.088 0.000 2.960 15 V HA 0.750 4.872 4.120 0.003 0.000 0.315 15 V C -0.004 176.126 176.094 0.059 0.000 1.087 15 V CA -1.020 61.334 62.300 0.090 0.000 0.982 15 V CB 1.686 33.510 31.823 0.002 0.000 1.039 15 V HN 0.585 nan 8.190 nan 0.000 0.437 16 S N 1.921 117.660 115.700 0.066 0.000 2.603 16 S HA 0.589 5.061 4.470 0.003 0.000 0.268 16 S C 1.357 175.972 174.600 0.026 0.000 1.317 16 S CA 0.053 58.282 58.200 0.048 0.000 1.012 16 S CB 1.238 64.472 63.200 0.058 0.000 0.926 16 S HN 1.948 nan 8.310 nan 0.000 0.539 17 A N 1.353 124.187 122.820 0.023 0.000 1.940 17 A HA -0.108 4.215 4.320 0.003 0.000 0.219 17 A C 1.773 179.364 177.584 0.013 0.000 1.176 17 A CA 1.747 53.792 52.037 0.014 0.000 0.631 17 A CB -1.013 17.996 19.000 0.015 0.000 0.814 17 A HN 0.886 nan 8.150 nan 0.000 0.446 18 D N -0.364 120.049 120.400 0.021 0.000 2.117 18 D HA -0.094 4.548 4.640 0.003 0.000 0.197 18 D C 2.052 178.363 176.300 0.019 0.000 0.987 18 D CA 1.390 55.404 54.000 0.023 0.000 0.829 18 D CB -0.414 40.406 40.800 0.033 0.000 0.961 18 D HN 0.221 nan 8.370 nan 0.000 0.460 19 V N 0.881 120.807 119.914 0.019 0.000 2.358 19 V HA -0.228 3.894 4.120 0.003 0.000 0.246 19 V C 2.340 178.407 176.094 -0.044 0.000 1.047 19 V CA 1.232 63.529 62.300 -0.005 0.000 1.035 19 V CB -0.322 31.497 31.823 -0.007 0.000 0.658 19 V HN 0.122 nan 8.190 nan 0.000 0.452 20 M N 0.656 120.233 119.600 -0.039 0.000 2.117 20 M HA -0.069 4.413 4.480 0.003 0.000 0.262 20 M C 2.062 178.348 176.300 -0.024 0.000 1.065 20 M CA 2.146 57.421 55.300 -0.041 0.000 1.114 20 M CB -0.713 31.872 32.600 -0.025 0.000 1.361 20 M HN 0.265 nan 8.290 nan 0.000 0.408 21 A N -0.322 122.493 122.820 -0.010 0.000 1.902 21 A HA -0.202 4.120 4.320 0.003 0.000 0.217 21 A C 2.156 179.739 177.584 -0.002 0.000 1.181 21 A CA 1.969 54.004 52.037 -0.003 0.000 0.623 21 A CB -0.637 18.366 19.000 0.004 0.000 0.818 21 A HN 0.581 nan 8.150 nan 0.000 0.443 22 K N -0.265 120.135 120.400 -0.000 0.000 2.057 22 K HA -0.040 4.282 4.320 0.003 0.000 0.207 22 K C 2.277 178.875 176.600 -0.003 0.000 1.049 22 K CA 1.129 57.419 56.287 0.005 0.000 0.931 22 K CB -0.331 32.179 32.500 0.016 0.000 0.714 22 K HN 0.432 nan 8.250 nan 0.000 0.440 23 A N 1.719 124.526 122.820 -0.021 0.000 1.933 23 A HA -0.211 4.111 4.320 0.003 0.000 0.218 23 A C 1.800 179.374 177.584 -0.018 0.000 1.175 23 A CA 1.498 53.516 52.037 -0.030 0.000 0.628 23 A CB -0.392 18.569 19.000 -0.064 0.000 0.814 23 A HN 0.321 nan 8.150 nan 0.000 0.444 24 E N -0.391 119.800 120.200 -0.014 0.000 2.204 24 E HA -0.140 4.212 4.350 0.003 0.000 0.195 24 E C 1.081 177.678 176.600 -0.005 0.000 0.990 24 E CA 0.837 57.232 56.400 -0.009 0.000 0.821 24 E CB -0.099 29.597 29.700 -0.006 0.000 0.750 24 E HN 0.502 nan 8.360 nan 0.000 0.477 25 N N 0.490 119.189 118.700 -0.002 0.000 2.230 25 N HA 0.028 4.770 4.740 0.003 0.000 0.202 25 N C -0.484 175.028 175.510 0.004 0.000 1.119 25 N CA 0.035 53.086 53.050 0.002 0.000 0.851 25 N CB 0.512 39.002 38.487 0.004 0.000 0.990 25 N HN 0.014 nan 8.380 nan 0.000 0.497 26 I N 1.711 122.283 120.570 0.003 0.000 2.396 26 I HA 0.120 4.292 4.170 0.003 0.000 0.289 26 I C 1.418 177.537 176.117 0.003 0.000 1.056 26 I CA 0.148 61.452 61.300 0.008 0.000 1.365 26 I CB 1.033 39.039 38.000 0.009 0.000 1.407 26 I HN -0.102 nan 8.210 nan 0.000 0.509 27 R N 4.451 124.953 120.500 0.003 0.000 2.335 27 R HA 0.281 4.623 4.340 0.003 0.000 0.210 27 R C -0.389 175.908 176.300 -0.005 0.000 0.892 27 R CA -0.101 55.997 56.100 -0.003 0.000 1.048 27 R CB 0.582 30.877 30.300 -0.009 0.000 1.067 27 R HN 0.429 nan 8.270 nan 0.000 0.524 28 L N 0.857 122.082 121.223 0.004 0.000 2.470 28 L HA 0.443 4.785 4.340 0.003 0.000 0.268 28 L C -1.807 175.078 176.870 0.025 0.000 0.964 28 L CA -1.004 53.839 54.840 0.004 0.000 0.839 28 L CB 1.950 44.004 42.059 -0.010 0.000 1.276 28 L HN -0.166 nan 8.230 nan 0.000 0.403 29 L N 6.327 127.559 121.223 0.016 0.000 2.298 29 L HA 0.655 4.997 4.340 0.003 0.000 0.284 29 L C -1.135 175.730 176.870 -0.008 0.000 1.013 29 L CA -0.074 54.772 54.840 0.009 0.000 0.824 29 L CB 1.073 43.131 42.059 -0.002 0.000 1.221 29 L HN 0.568 nan 8.230 nan 0.000 0.418 30 I N 6.200 126.750 120.570 -0.034 0.000 2.377 30 I HA 0.376 4.548 4.170 0.003 0.000 0.293 30 I C -0.723 175.177 176.117 -0.362 0.000 0.987 30 I CA -0.558 60.669 61.300 -0.122 0.000 1.185 30 I CB 1.393 39.382 38.000 -0.017 0.000 1.341 30 I HN 0.459 nan 8.210 nan 0.000 0.455 31 L N 5.113 126.167 121.223 -0.282 0.000 2.356 31 L HA 0.407 4.750 4.340 0.003 0.000 0.277 31 L C -0.402 176.320 176.870 -0.247 0.000 0.996 31 L CA -0.746 53.933 54.840 -0.269 0.000 0.822 31 L CB 1.868 43.869 42.059 -0.096 0.000 1.256 31 L HN 0.519 nan 8.230 nan 0.000 0.413 32 D N 1.480 121.715 120.400 -0.274 0.000 2.362 32 D HA 0.179 4.821 4.640 0.003 0.000 0.242 32 D C 0.530 176.841 176.300 0.018 0.000 1.132 32 D CA -0.215 53.743 54.000 -0.070 0.000 0.907 32 D CB 1.770 42.585 40.800 0.024 0.000 1.195 32 D HN 0.178 nan 8.370 nan 0.000 0.429 33 V N 1.680 121.636 119.914 0.071 0.000 2.326 33 V HA -0.009 4.113 4.120 0.003 0.000 0.237 33 V C 0.413 176.554 176.094 0.079 0.000 1.044 33 V CA 0.849 63.221 62.300 0.120 0.000 1.035 33 V CB -0.400 31.519 31.823 0.160 0.000 0.675 33 V HN 0.618 nan 8.190 nan 0.000 0.470 34 D N 0.862 121.295 120.400 0.055 0.000 2.401 34 D HA 0.341 4.983 4.640 0.003 0.000 0.254 34 D C 1.128 177.444 176.300 0.027 0.000 1.192 34 D CA 1.309 55.322 54.000 0.022 0.000 0.885 34 D CB 0.963 41.773 40.800 0.016 0.000 1.147 34 D HN 0.577 nan 8.370 nan 0.000 0.478 35 G N 1.312 110.119 108.800 0.012 0.000 2.179 35 G HA2 -0.294 3.668 3.960 0.003 0.000 0.260 35 G HA3 -0.294 3.668 3.960 0.003 0.000 0.260 35 G C 0.785 175.704 174.900 0.032 0.000 0.977 35 G CA 0.347 45.459 45.100 0.019 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.533 36 V N -0.283 119.655 119.914 0.040 0.000 3.264 36 V HA 0.334 4.456 4.120 0.003 0.000 0.217 36 V C 2.412 178.543 176.094 0.062 0.000 1.236 36 V CA 1.123 63.450 62.300 0.045 0.000 1.287 36 V CB -0.304 31.541 31.823 0.037 0.000 1.241 36 V HN 0.187 nan 8.190 nan 0.000 0.518 37 L N 1.165 122.445 121.223 0.096 0.000 2.313 37 L HA 0.084 4.426 4.340 0.003 0.000 0.214 37 L C 1.257 178.209 176.870 0.137 0.000 1.119 37 L CA 0.993 55.941 54.840 0.179 0.000 0.809 37 L CB -0.041 42.208 42.059 0.318 0.000 0.933 37 L HN 0.524 nan 8.230 nan 0.000 0.449 38 S N -2.003 113.708 115.700 0.018 0.000 2.726 38 S HA 0.192 4.664 4.470 0.003 0.000 0.308 38 S C 0.333 174.918 174.600 -0.025 0.000 1.115 38 S CA -0.437 57.715 58.200 -0.082 0.000 0.965 38 S CB 1.508 64.596 63.200 -0.187 0.000 1.145 38 S HN 0.206 nan 8.310 nan 0.000 0.532 39 D N -0.843 119.541 120.400 -0.027 0.000 2.371 39 D HA 0.204 4.846 4.640 0.003 0.000 0.234 39 D C 1.409 177.693 176.300 -0.028 0.000 1.049 39 D CA 0.733 54.728 54.000 -0.008 0.000 0.907 39 D CB -0.824 39.987 40.800 0.019 0.000 0.891 39 D HN 1.295 nan 8.370 nan 0.000 0.531 40 G N -0.459 108.317 108.800 -0.040 0.000 2.176 40 G HA2 -0.258 3.704 3.960 0.003 0.000 0.253 40 G HA3 -0.258 3.704 3.960 0.003 0.000 0.253 40 G C 0.068 174.917 174.900 -0.084 0.000 0.979 40 G CA 0.330 45.403 45.100 -0.044 0.000 0.641 40 G HN 0.421 nan 8.290 nan 0.000 0.530 41 L N 0.583 121.727 121.223 -0.132 0.000 2.360 41 L HA 0.819 5.161 4.340 0.003 0.000 0.271 41 L C 0.495 177.211 176.870 -0.256 0.000 1.057 41 L CA -1.119 53.564 54.840 -0.262 0.000 0.803 41 L CB 1.825 43.599 42.059 -0.475 0.000 1.207 41 L HN 0.273 nan 8.230 nan 0.000 0.445 42 I N 0.579 120.975 120.570 -0.289 0.000 2.466 42 I HA 0.359 4.531 4.170 0.003 0.000 0.289 42 I C -1.446 174.532 176.117 -0.232 0.000 1.026 42 I CA -0.466 60.735 61.300 -0.165 0.000 1.078 42 I CB 1.578 39.543 38.000 -0.059 0.000 1.249 42 I HN 0.393 nan 8.210 nan 0.000 0.429 43 Y N 7.495 127.776 120.300 -0.031 0.000 2.341 43 Y HA 0.540 5.090 4.550 -0.001 0.000 0.340 43 Y C 0.024 175.917 175.900 -0.012 0.000 0.997 43 Y CA -0.454 57.634 58.100 -0.021 0.000 1.149 43 Y CB 1.381 39.827 38.460 -0.023 0.000 1.171 43 Y HN 0.403 nan 8.280 nan 0.000 0.494 44 M N 2.729 122.390 119.600 0.103 0.000 2.393 44 M HA 0.647 5.129 4.480 0.003 0.000 0.316 44 M C 0.215 176.550 176.300 0.058 0.000 1.087 44 M CA -0.567 54.771 55.300 0.063 0.000 0.937 44 M CB 2.356 34.972 32.600 0.027 0.000 1.668 44 M HN 0.817 nan 8.290 nan 0.000 0.438 45 G N 0.455 109.283 108.800 0.048 0.000 2.685 45 G HA2 0.358 4.320 3.960 0.003 0.000 0.298 45 G HA3 0.358 4.320 3.960 0.003 0.000 0.298 45 G C 0.007 174.922 174.900 0.026 0.000 1.277 45 G CA -0.578 44.545 45.100 0.038 0.000 0.986 45 G HN 0.707 nan 8.290 nan 0.000 0.487 46 N N -0.535 118.178 118.700 0.022 0.000 2.515 46 N HA -0.046 4.696 4.740 0.003 0.000 0.185 46 N C 0.948 176.467 175.510 0.015 0.000 1.109 46 N CA 0.384 53.444 53.050 0.017 0.000 0.903 46 N CB 0.177 38.672 38.487 0.014 0.000 0.969 46 N HN 0.548 nan 8.380 nan 0.000 0.450 47 N N -0.640 118.070 118.700 0.016 0.000 2.238 47 N HA 0.199 4.941 4.740 0.003 0.000 0.222 47 N C 0.688 176.208 175.510 0.017 0.000 1.133 47 N CA 0.217 53.276 53.050 0.015 0.000 0.854 47 N CB 0.886 39.381 38.487 0.013 0.000 1.041 47 N HN 0.059 nan 8.380 nan 0.000 0.510 48 G N 0.893 109.705 108.800 0.019 0.000 2.143 48 G HA2 -0.296 3.666 3.960 0.003 0.000 0.249 48 G HA3 -0.296 3.666 3.960 0.003 0.000 0.249 48 G C -0.241 174.674 174.900 0.026 0.000 0.981 48 G CA -0.216 44.897 45.100 0.021 0.000 0.665 48 G HN 0.351 nan 8.290 nan 0.000 0.528 49 E N 0.501 120.718 120.200 0.028 0.000 2.415 49 E HA 0.470 4.823 4.350 0.003 0.000 0.262 49 E C 0.393 177.020 176.600 0.045 0.000 1.038 49 E CA 0.503 56.922 56.400 0.033 0.000 0.921 49 E CB 0.765 30.484 29.700 0.032 0.000 0.950 49 E HN 0.498 nan 8.360 nan 0.000 0.438 50 E N 3.240 123.470 120.200 0.050 0.000 2.274 50 E HA 0.278 4.630 4.350 0.003 0.000 0.269 50 E C -1.420 175.224 176.600 0.073 0.000 0.891 50 E CA -0.555 55.885 56.400 0.066 0.000 0.784 50 E CB 0.682 30.415 29.700 0.055 0.000 1.225 50 E HN 0.282 nan 8.360 nan 0.000 0.412 51 L N 2.868 124.156 121.223 0.108 0.000 2.341 51 L HA 0.638 4.980 4.340 0.003 0.000 0.267 51 L C -0.266 176.694 176.870 0.150 0.000 1.009 51 L CA -0.989 53.899 54.840 0.080 0.000 0.819 51 L CB 1.859 43.902 42.059 -0.028 0.000 1.323 51 L HN 0.584 nan 8.230 nan 0.000 0.425 52 K N 0.655 121.077 120.400 0.037 0.000 2.435 52 K HA 0.781 5.103 4.320 0.003 0.000 0.251 52 K C -1.031 175.429 176.600 -0.233 0.000 0.954 52 K CA -0.680 55.569 56.287 -0.062 0.000 0.820 52 K CB 2.804 35.157 32.500 -0.245 0.000 1.292 52 K HN 0.715 nan 8.250 nan 0.000 0.436 53 A N 2.553 125.232 122.820 -0.234 0.000 2.287 53 A HA 0.656 4.978 4.320 0.003 0.000 0.317 53 A C -1.102 176.280 177.584 -0.335 0.000 1.220 53 A CA -0.521 51.397 52.037 -0.199 0.000 0.835 53 A CB -0.051 18.927 19.000 -0.035 0.000 1.180 53 A HN 0.557 nan 8.150 nan 0.000 0.500 54 F N 0.877 120.853 119.950 0.044 0.000 2.450 54 F HA 0.440 4.970 4.527 0.005 0.000 0.328 54 F C 0.710 176.533 175.800 0.038 0.000 1.068 54 F CA -0.534 57.491 58.000 0.041 0.000 1.007 54 F CB 1.627 40.647 39.000 0.034 0.000 1.251 54 F HN 0.655 nan 8.300 nan 0.000 0.492 55 N N -0.311 118.543 118.700 0.257 0.000 2.408 55 N HA 0.326 5.068 4.740 0.003 0.000 0.280 55 N C 0.289 175.884 175.510 0.141 0.000 1.002 55 N CA -0.357 52.786 53.050 0.155 0.000 0.907 55 N CB 1.602 40.164 38.487 0.125 0.000 1.161 55 N HN 0.403 nan 8.380 nan 0.000 0.488 56 V N 4.030 124.010 119.914 0.111 0.000 2.343 56 V HA -0.178 3.944 4.120 0.003 0.000 0.247 56 V C 2.217 178.376 176.094 0.108 0.000 1.051 56 V CA 1.601 63.958 62.300 0.095 0.000 1.036 56 V CB -0.510 31.354 31.823 0.068 0.000 0.654 56 V HN 0.711 nan 8.190 nan 0.000 0.451 57 R N -0.147 120.416 120.500 0.104 0.000 2.148 57 R HA -0.139 4.203 4.340 0.003 0.000 0.227 57 R C 1.987 178.384 176.300 0.162 0.000 1.103 57 R CA 1.411 57.589 56.100 0.131 0.000 0.983 57 R CB -0.441 29.924 30.300 0.108 0.000 0.874 57 R HN 0.522 nan 8.270 nan 0.000 0.451 58 D N 0.051 120.528 120.400 0.130 0.000 2.117 58 D HA -0.106 4.536 4.640 0.003 0.000 0.197 58 D C 1.910 178.267 176.300 0.095 0.000 0.987 58 D CA 1.508 55.575 54.000 0.111 0.000 0.829 58 D CB -0.494 40.370 40.800 0.107 0.000 0.961 58 D HN 0.346 nan 8.370 nan 0.000 0.460 59 G N -0.401 108.457 108.800 0.097 0.000 2.440 59 G HA2 -0.322 3.640 3.960 0.003 0.000 0.218 59 G HA3 -0.322 3.640 3.960 0.003 0.000 0.218 59 G C 1.635 176.587 174.900 0.087 0.000 1.154 59 G CA 0.775 45.913 45.100 0.064 0.000 0.767 59 G HN 0.348 nan 8.290 nan 0.000 0.552 60 Y N 1.730 122.042 120.300 0.020 0.000 2.200 60 Y HA 0.000 4.552 4.550 0.003 0.000 0.290 60 Y C 2.800 178.713 175.900 0.023 0.000 1.137 60 Y CA 1.481 59.592 58.100 0.020 0.000 1.163 60 Y CB -0.315 38.160 38.460 0.026 0.000 0.988 60 Y HN 0.151 nan 8.280 nan 0.000 0.518 61 G N 0.532 109.360 108.800 0.047 0.000 2.440 61 G HA2 -0.282 3.680 3.960 0.003 0.000 0.218 61 G HA3 -0.282 3.680 3.960 0.003 0.000 0.218 61 G C 1.648 176.497 174.900 -0.085 0.000 1.154 61 G CA 1.423 46.507 45.100 -0.027 0.000 0.767 61 G HN 0.500 nan 8.290 nan 0.000 0.552 62 I N 0.052 120.592 120.570 -0.051 0.000 2.226 62 I HA -0.139 4.033 4.170 0.003 0.000 0.245 62 I C 3.056 179.120 176.117 -0.088 0.000 1.100 62 I CA 0.923 62.191 61.300 -0.053 0.000 1.374 62 I CB -0.157 37.823 38.000 -0.034 0.000 1.057 62 I HN 0.083 nan 8.210 nan 0.000 0.413 63 R N -0.253 120.172 120.500 -0.125 0.000 2.081 63 R HA -0.152 4.190 4.340 0.003 0.000 0.235 63 R C 2.430 178.616 176.300 -0.190 0.000 1.131 63 R CA 1.669 57.683 56.100 -0.143 0.000 0.960 63 R CB -0.670 29.543 30.300 -0.146 0.000 0.856 63 R HN 0.420 nan 8.270 nan 0.000 0.436 64 C N 0.183 119.300 119.300 -0.305 0.000 2.429 64 C HA -0.083 4.379 4.460 0.003 0.000 0.277 64 C C 2.955 177.866 174.990 -0.133 0.000 1.262 64 C CA 0.794 59.655 59.018 -0.263 0.000 1.733 64 C CB -0.979 26.560 27.740 -0.335 0.000 2.010 64 C HN 0.597 nan 8.230 nan 0.000 0.483 65 A N 0.368 123.128 122.820 -0.101 0.000 1.877 65 A HA -0.121 4.201 4.320 0.003 0.000 0.216 65 A C 2.095 179.653 177.584 -0.044 0.000 1.186 65 A CA 1.518 53.522 52.037 -0.056 0.000 0.620 65 A CB -0.665 18.312 19.000 -0.038 0.000 0.822 65 A HN 0.607 nan 8.150 nan 0.000 0.443 66 L N -0.023 121.171 121.223 -0.048 0.000 2.131 66 L HA -0.140 4.202 4.340 0.003 0.000 0.210 66 L C 2.626 179.478 176.870 -0.030 0.000 1.092 66 L CA 1.697 56.520 54.840 -0.029 0.000 0.759 66 L CB -0.575 41.466 42.059 -0.029 0.000 0.903 66 L HN 0.652 nan 8.230 nan 0.000 0.435 67 T N -5.806 108.720 114.554 -0.047 0.000 3.129 67 T HA 0.062 4.414 4.350 0.003 0.000 0.251 67 T C 1.104 175.785 174.700 -0.032 0.000 1.117 67 T CA 0.226 62.303 62.100 -0.039 0.000 1.034 67 T CB 0.113 68.952 68.868 -0.049 0.000 0.968 67 T HN 0.091 nan 8.240 nan 0.000 0.526 68 S N 1.864 117.544 115.700 -0.032 0.000 2.624 68 S HA 0.304 4.776 4.470 0.003 0.000 0.246 68 S C -0.006 174.585 174.600 -0.015 0.000 1.072 68 S CA -0.381 57.804 58.200 -0.023 0.000 1.045 68 S CB -0.230 62.954 63.200 -0.027 0.000 0.851 68 S HN 0.522 nan 8.310 nan 0.000 0.480 69 D N 1.288 121.681 120.400 -0.012 0.000 2.870 69 D HA -0.177 4.465 4.640 0.003 0.000 0.228 69 D C -0.688 175.609 176.300 -0.005 0.000 1.147 69 D CA 0.625 54.622 54.000 -0.006 0.000 0.757 69 D CB -1.545 39.252 40.800 -0.005 0.000 1.091 69 D HN 0.542 nan 8.370 nan 0.000 0.429 70 I N 0.780 121.346 120.570 -0.006 0.000 2.382 70 I HA 0.250 4.422 4.170 0.003 0.000 0.285 70 I C 0.564 176.684 176.117 0.004 0.000 1.007 70 I CA -1.029 60.269 61.300 -0.004 0.000 1.142 70 I CB 1.557 39.552 38.000 -0.008 0.000 1.289 70 I HN -0.081 nan 8.210 nan 0.000 0.453 71 E N 5.319 125.525 120.200 0.010 0.000 2.383 71 E HA 0.346 4.698 4.350 0.003 0.000 0.264 71 E C -1.179 175.439 176.600 0.031 0.000 1.050 71 E CA -0.013 56.406 56.400 0.031 0.000 0.896 71 E CB 1.108 30.812 29.700 0.007 0.000 0.982 71 E HN 0.299 nan 8.360 nan 0.000 0.424 72 V N 2.591 122.544 119.914 0.065 0.000 2.588 72 V HA 0.823 4.945 4.120 0.003 0.000 0.304 72 V C -0.384 175.770 176.094 0.101 0.000 1.042 72 V CA -0.429 61.902 62.300 0.051 0.000 0.877 72 V CB 1.401 33.239 31.823 0.024 0.000 0.996 72 V HN 0.813 nan 8.190 nan 0.000 0.425 73 A N 5.122 127.990 122.820 0.080 0.000 2.454 73 A HA 0.971 5.293 4.320 0.003 0.000 0.302 73 A C -1.225 176.412 177.584 0.088 0.000 1.079 73 A CA -0.601 51.520 52.037 0.138 0.000 0.731 73 A CB 1.594 20.692 19.000 0.163 0.000 1.299 73 A HN 0.722 nan 8.150 nan 0.000 0.413 74 I N 1.178 121.826 120.570 0.130 0.000 2.582 74 I HA 0.447 4.619 4.170 0.003 0.000 0.292 74 I C -1.151 175.070 176.117 0.173 0.000 1.066 74 I CA -0.388 60.970 61.300 0.097 0.000 1.053 74 I CB 2.071 40.114 38.000 0.072 0.000 1.241 74 I HN 0.498 nan 8.210 nan 0.000 0.421 75 I N 4.590 125.244 120.570 0.139 0.000 2.418 75 I HA 0.424 4.596 4.170 0.003 0.000 0.287 75 I C -0.334 175.867 176.117 0.140 0.000 1.008 75 I CA -0.242 61.162 61.300 0.173 0.000 1.104 75 I CB 2.145 40.228 38.000 0.139 0.000 1.264 75 I HN 0.443 nan 8.210 nan 0.000 0.438 76 T N 3.373 118.013 114.554 0.143 0.000 2.907 76 T HA 0.404 4.756 4.350 0.003 0.000 0.292 76 T C 0.822 175.583 174.700 0.102 0.000 1.043 76 T CA -0.403 61.766 62.100 0.114 0.000 1.003 76 T CB 1.891 70.826 68.868 0.112 0.000 1.084 76 T HN 0.804 nan 8.240 nan 0.000 0.483 77 G N 1.242 110.091 108.800 0.082 0.000 3.042 77 G HA2 0.199 4.161 3.960 0.003 0.000 0.212 77 G HA3 0.199 4.161 3.960 0.003 0.000 0.212 77 G C 0.429 175.365 174.900 0.060 0.000 1.166 77 G CA 0.039 45.179 45.100 0.067 0.000 0.767 77 G HN 0.552 nan 8.290 nan 0.000 0.546 78 R N 0.095 120.633 120.500 0.063 0.000 2.523 78 R HA 0.273 4.615 4.340 0.003 0.000 0.278 78 R C -0.823 175.511 176.300 0.057 0.000 1.150 78 R CA -0.762 55.370 56.100 0.054 0.000 0.987 78 R CB 1.060 31.387 30.300 0.045 0.000 1.232 78 R HN 0.029 nan 8.270 nan 0.000 0.424 79 K N 2.880 123.310 120.400 0.050 0.000 2.484 79 K HA 0.270 4.592 4.320 0.003 0.000 0.280 79 K C -1.286 175.342 176.600 0.047 0.000 1.013 79 K CA 0.655 56.969 56.287 0.046 0.000 1.029 79 K CB 0.660 33.181 32.500 0.034 0.000 0.902 79 K HN 0.616 nan 8.250 nan 0.000 0.481 80 A N 4.292 127.143 122.820 0.053 0.000 2.465 80 A HA 0.189 4.511 4.320 0.003 0.000 0.292 80 A C 0.326 177.945 177.584 0.057 0.000 1.041 80 A CA -0.825 51.246 52.037 0.058 0.000 0.718 80 A CB 1.422 20.466 19.000 0.074 0.000 1.266 80 A HN 0.958 nan 8.150 nan 0.000 0.403 81 K N 1.833 122.262 120.400 0.047 0.000 2.103 81 K HA -0.190 4.132 4.320 0.003 0.000 0.207 81 K C 1.646 178.279 176.600 0.055 0.000 1.048 81 K CA 2.285 58.596 56.287 0.040 0.000 0.930 81 K CB -0.525 31.994 32.500 0.031 0.000 0.716 81 K HN 0.846 nan 8.250 nan 0.000 0.444 82 L N -1.017 120.256 121.223 0.084 0.000 2.131 82 L HA -0.083 4.259 4.340 0.003 0.000 0.210 82 L C 1.897 178.861 176.870 0.156 0.000 1.092 82 L CA 1.250 56.168 54.840 0.129 0.000 0.759 82 L CB -0.752 41.406 42.059 0.165 0.000 0.903 82 L HN -0.123 nan 8.230 nan 0.000 0.435 83 V N 0.242 120.245 119.914 0.147 0.000 2.379 83 V HA -0.165 3.957 4.120 0.003 0.000 0.245 83 V C 2.651 178.756 176.094 0.019 0.000 1.044 83 V CA 1.849 64.224 62.300 0.124 0.000 1.036 83 V CB -0.673 31.236 31.823 0.143 0.000 0.664 83 V HN 0.501 nan 8.190 nan 0.000 0.453 84 E N 0.175 120.388 120.200 0.021 0.000 2.085 84 E HA -0.259 4.093 4.350 0.003 0.000 0.194 84 E C 1.955 178.537 176.600 -0.031 0.000 0.994 84 E CA 1.638 58.032 56.400 -0.010 0.000 0.801 84 E CB -0.205 29.493 29.700 -0.003 0.000 0.743 84 E HN 0.582 nan 8.360 nan 0.000 0.453 85 D N 0.058 120.447 120.400 -0.018 0.000 2.117 85 D HA -0.146 4.497 4.640 0.003 0.000 0.197 85 D C 1.969 178.221 176.300 -0.081 0.000 0.987 85 D CA 0.883 54.865 54.000 -0.031 0.000 0.829 85 D CB -0.159 40.642 40.800 0.000 0.000 0.961 85 D HN -0.058 nan 8.370 nan 0.000 0.460 86 R N 0.647 121.061 120.500 -0.143 0.000 2.081 86 R HA -0.067 4.275 4.340 0.003 0.000 0.235 86 R C 2.191 178.345 176.300 -0.243 0.000 1.131 86 R CA 1.273 57.183 56.100 -0.318 0.000 0.960 86 R CB -1.041 28.776 30.300 -0.805 0.000 0.856 86 R HN 0.181 nan 8.270 nan 0.000 0.436 87 C N -0.219 118.976 119.300 -0.175 0.000 2.429 87 C HA 0.014 4.476 4.460 0.003 0.000 0.277 87 C C 2.770 177.704 174.990 -0.093 0.000 1.262 87 C CA 0.798 59.745 59.018 -0.119 0.000 1.733 87 C CB -1.296 26.398 27.740 -0.078 0.000 2.010 87 C HN 0.673 nan 8.230 nan 0.000 0.483 88 A N 0.181 122.953 122.820 -0.080 0.000 1.883 88 A HA -0.205 4.117 4.320 0.003 0.000 0.217 88 A C 2.189 179.737 177.584 -0.061 0.000 1.186 88 A CA 2.594 54.593 52.037 -0.063 0.000 0.624 88 A CB -1.200 17.770 19.000 -0.050 0.000 0.822 88 A HN 0.563 nan 8.150 nan 0.000 0.444 89 T N 0.256 114.768 114.554 -0.069 0.000 2.720 89 T HA -0.080 4.272 4.350 0.003 0.000 0.268 89 T C 1.599 176.265 174.700 -0.056 0.000 1.037 89 T CA 1.543 63.608 62.100 -0.058 0.000 1.144 89 T CB -0.292 68.536 68.868 -0.066 0.000 0.864 89 T HN 0.370 nan 8.240 nan 0.000 0.444 90 L N -0.156 121.021 121.223 -0.076 0.000 2.529 90 L HA 0.279 4.621 4.340 0.003 0.000 0.223 90 L C 1.848 178.686 176.870 -0.054 0.000 1.113 90 L CA 0.362 55.163 54.840 -0.066 0.000 0.861 90 L CB -0.208 41.799 42.059 -0.087 0.000 1.012 90 L HN 0.491 nan 8.230 nan 0.000 0.461 91 G N 1.176 109.942 108.800 -0.055 0.000 2.137 91 G HA2 -0.269 3.693 3.960 0.003 0.000 0.237 91 G HA3 -0.269 3.693 3.960 0.003 0.000 0.237 91 G C 0.155 175.025 174.900 -0.050 0.000 1.002 91 G CA -0.291 44.779 45.100 -0.050 0.000 0.702 91 G HN 0.273 nan 8.290 nan 0.000 0.515 92 I N 1.708 122.246 120.570 -0.053 0.000 2.396 92 I HA 0.294 4.466 4.170 0.003 0.000 0.289 92 I C 1.748 177.821 176.117 -0.074 0.000 1.056 92 I CA 0.601 61.878 61.300 -0.038 0.000 1.365 92 I CB 1.239 39.222 38.000 -0.029 0.000 1.407 92 I HN 0.274 nan 8.210 nan 0.000 0.509 93 T N 0.209 114.686 114.554 -0.127 0.000 2.971 93 T HA 0.125 4.477 4.350 0.003 0.000 0.252 93 T C 0.502 174.985 174.700 -0.360 0.000 1.022 93 T CA 0.046 61.990 62.100 -0.259 0.000 0.980 93 T CB -0.197 68.468 68.868 -0.338 0.000 1.044 93 T HN 0.497 nan 8.240 nan 0.000 0.501 94 H N 1.270 120.330 119.070 -0.017 0.000 2.787 94 H HA 0.629 5.187 4.556 0.003 0.000 0.275 94 H C -1.041 174.306 175.328 0.033 0.000 1.183 94 H CA -0.721 55.329 56.048 0.003 0.000 1.290 94 H CB 0.666 30.480 29.762 0.087 0.000 1.438 94 H HN 0.117 nan 8.280 nan 0.000 0.487 95 L N 4.043 125.268 121.223 0.003 0.000 2.404 95 L HA 0.364 4.706 4.340 0.003 0.000 0.272 95 L C -1.836 174.998 176.870 -0.061 0.000 0.980 95 L CA -0.752 54.109 54.840 0.036 0.000 0.836 95 L CB 0.405 42.459 42.059 -0.008 0.000 1.238 95 L HN 0.387 nan 8.230 nan 0.000 0.408 96 Y N 3.661 124.000 120.300 0.064 0.000 2.331 96 Y HA 0.652 5.203 4.550 0.003 0.000 0.338 96 Y C 0.143 176.076 175.900 0.055 0.000 0.992 96 Y CA -0.274 57.861 58.100 0.060 0.000 1.121 96 Y CB 1.576 40.080 38.460 0.072 0.000 1.184 96 Y HN 0.546 nan 8.280 nan 0.000 0.469 97 Q N 0.605 120.498 119.800 0.155 0.000 2.399 97 Q HA 0.548 4.890 4.340 0.003 0.000 0.276 97 Q C 0.364 176.425 176.000 0.102 0.000 1.098 97 Q CA -0.683 55.188 55.803 0.112 0.000 0.827 97 Q CB 2.268 31.046 28.738 0.067 0.000 1.386 97 Q HN 0.949 nan 8.270 nan 0.000 0.443 98 G N 0.960 109.811 108.800 0.083 0.000 2.221 98 G HA2 -0.264 3.698 3.960 0.003 0.000 0.265 98 G HA3 -0.264 3.698 3.960 0.003 0.000 0.265 98 G C 0.566 175.510 174.900 0.073 0.000 1.041 98 G CA 0.300 45.441 45.100 0.067 0.000 0.807 98 G HN 0.481 nan 8.290 nan 0.000 0.502 99 Q N 0.149 120.000 119.800 0.086 0.000 2.134 99 Q HA 0.082 4.424 4.340 0.003 0.000 0.195 99 Q C 1.780 177.815 176.000 0.057 0.000 0.958 99 Q CA 0.927 56.780 55.803 0.084 0.000 0.840 99 Q CB -0.321 28.477 28.738 0.101 0.000 0.918 99 Q HN 0.550 nan 8.270 nan 0.000 0.467 100 S N 3.451 119.182 115.700 0.052 0.000 3.159 100 S HA -0.047 4.425 4.470 0.003 0.000 0.375 100 S C 0.467 175.082 174.600 0.026 0.000 1.068 100 S CA -0.023 58.201 58.200 0.041 0.000 1.678 100 S CB -0.869 62.358 63.200 0.045 0.000 1.160 100 S HN 0.360 nan 8.310 nan 0.000 0.605 101 N N 2.019 120.732 118.700 0.022 0.000 2.815 101 N HA 0.415 5.157 4.740 0.003 0.000 0.315 101 N C 0.140 175.655 175.510 0.008 0.000 1.320 101 N CA -1.117 51.937 53.050 0.006 0.000 0.846 101 N CB 0.719 39.203 38.487 -0.005 0.000 1.344 101 N HN 0.189 nan 8.380 nan 0.000 0.593 102 K N -0.609 119.781 120.400 -0.016 0.000 2.391 102 K HA 0.327 4.649 4.320 0.003 0.000 0.197 102 K C 1.540 178.133 176.600 -0.012 0.000 1.087 102 K CA -0.037 56.244 56.287 -0.010 0.000 1.012 102 K CB 0.311 32.804 32.500 -0.012 0.000 0.925 102 K HN 0.305 nan 8.250 nan 0.000 0.547 103 L N 1.331 122.537 121.223 -0.028 0.000 2.083 103 L HA -0.171 4.171 4.340 0.003 0.000 0.209 103 L C 2.143 179.053 176.870 0.067 0.000 1.083 103 L CA 0.870 55.730 54.840 0.033 0.000 0.752 103 L CB -0.353 41.702 42.059 -0.008 0.000 0.899 103 L HN 0.128 nan 8.230 nan 0.000 0.433 104 I N 0.214 120.791 120.570 0.012 0.000 2.179 104 I HA -0.255 3.917 4.170 0.003 0.000 0.242 104 I C 2.838 178.915 176.117 -0.066 0.000 1.088 104 I CA 1.720 63.016 61.300 -0.007 0.000 1.357 104 I CB -1.570 36.434 38.000 0.006 0.000 1.051 104 I HN 0.179 nan 8.210 nan 0.000 0.409 105 A N 0.542 123.279 122.820 -0.137 0.000 1.898 105 A HA -0.246 4.076 4.320 0.003 0.000 0.216 105 A C 2.372 179.697 177.584 -0.432 0.000 1.181 105 A CA 1.329 53.075 52.037 -0.485 0.000 0.620 105 A CB -1.148 17.498 19.000 -0.590 0.000 0.819 105 A HN 0.403 nan 8.150 nan 0.000 0.442 106 F N 1.372 121.144 119.950 -0.296 0.000 2.065 106 F HA -0.239 4.291 4.527 0.004 0.000 0.298 106 F C 2.537 178.243 175.800 -0.155 0.000 1.112 106 F CA 2.131 60.015 58.000 -0.193 0.000 1.212 106 F CB -0.185 38.738 39.000 -0.128 0.000 0.975 106 F HN 0.218 nan 8.300 nan 0.000 0.476 107 S N -0.258 115.303 115.700 -0.233 0.000 2.368 107 S HA -0.265 4.207 4.470 0.003 0.000 0.225 107 S C 1.567 176.022 174.600 -0.241 0.000 1.030 107 S CA 1.639 59.663 58.200 -0.293 0.000 0.999 107 S CB -0.603 62.535 63.200 -0.103 0.000 0.844 107 S HN 0.593 nan 8.310 nan 0.000 0.459 108 D N 0.813 121.113 120.400 -0.166 0.000 2.117 108 D HA -0.071 4.571 4.640 0.003 0.000 0.198 108 D C 1.869 178.139 176.300 -0.051 0.000 0.982 108 D CA 0.545 54.505 54.000 -0.066 0.000 0.828 108 D CB -0.214 40.609 40.800 0.039 0.000 0.967 108 D HN 0.168 nan 8.370 nan 0.000 0.464 109 L N 0.252 121.393 121.223 -0.137 0.000 2.046 109 L HA -0.070 4.272 4.340 0.003 0.000 0.208 109 L C 2.041 178.812 176.870 -0.165 0.000 1.077 109 L CA 1.465 56.258 54.840 -0.079 0.000 0.747 109 L CB -0.495 41.487 42.059 -0.128 0.000 0.896 109 L HN 0.203 nan 8.230 nan 0.000 0.432 110 L N -0.520 120.524 121.223 -0.297 0.000 2.141 110 L HA -0.155 4.187 4.340 0.003 0.000 0.209 110 L C 2.872 179.633 176.870 -0.182 0.000 1.094 110 L CA 1.741 56.403 54.840 -0.296 0.000 0.763 110 L CB -1.530 40.235 42.059 -0.489 0.000 0.908 110 L HN 0.500 nan 8.230 nan 0.000 0.437 111 E N 0.986 121.095 120.200 -0.152 0.000 2.047 111 E HA -0.231 4.121 4.350 0.003 0.000 0.191 111 E C 2.436 179.004 176.600 -0.054 0.000 0.987 111 E CA 1.792 58.138 56.400 -0.089 0.000 0.799 111 E CB -0.728 28.931 29.700 -0.068 0.000 0.752 111 E HN 0.527 nan 8.360 nan 0.000 0.449 112 K N 0.370 120.750 120.400 -0.033 0.000 2.097 112 K HA 0.195 4.517 4.320 0.003 0.000 0.206 112 K C 2.203 178.794 176.600 -0.016 0.000 1.049 112 K CA 1.450 57.738 56.287 0.001 0.000 0.933 112 K CB -0.603 31.930 32.500 0.055 0.000 0.717 112 K HN 0.438 nan 8.250 nan 0.000 0.442 113 L N -1.087 120.101 121.223 -0.059 0.000 2.585 113 L HA 0.339 4.681 4.340 0.003 0.000 0.226 113 L C 1.355 178.190 176.870 -0.058 0.000 1.113 113 L CA 0.344 55.143 54.840 -0.069 0.000 0.876 113 L CB 0.045 42.024 42.059 -0.133 0.000 1.072 113 L HN 0.458 nan 8.230 nan 0.000 0.468 114 A N 1.132 123.915 122.820 -0.062 0.000 2.687 114 A HA -0.214 4.108 4.320 0.003 0.000 0.299 114 A C 0.045 177.594 177.584 -0.058 0.000 1.497 114 A CA 0.702 52.706 52.037 -0.055 0.000 0.751 114 A CB -2.402 16.577 19.000 -0.035 0.000 1.048 114 A HN 0.377 nan 8.150 nan 0.000 0.464 115 I N -0.173 120.350 120.570 -0.079 0.000 2.433 115 I HA 0.577 4.749 4.170 0.003 0.000 0.292 115 I C 0.809 176.878 176.117 -0.080 0.000 1.001 115 I CA -0.251 61.008 61.300 -0.070 0.000 1.119 115 I CB 1.952 39.908 38.000 -0.072 0.000 1.289 115 I HN 0.578 nan 8.210 nan 0.000 0.438 116 A N 7.579 130.368 122.820 -0.051 0.000 2.407 116 A HA 0.396 4.718 4.320 0.003 0.000 0.248 116 A C -1.793 175.781 177.584 -0.018 0.000 1.082 116 A CA -1.084 50.929 52.037 -0.040 0.000 0.785 116 A CB -0.104 18.884 19.000 -0.020 0.000 1.020 116 A HN 0.560 nan 8.150 nan 0.000 0.489 117 P HA -0.198 nan 4.420 nan 0.000 0.218 117 P C 1.226 178.578 177.300 0.087 0.000 1.148 117 P CA 1.558 64.721 63.100 0.105 0.000 0.822 117 P CB 0.094 31.889 31.700 0.159 0.000 0.784 118 E N -0.606 119.621 120.200 0.044 0.000 2.265 118 E HA -0.158 4.194 4.350 0.003 0.000 0.196 118 E C 0.708 177.327 176.600 0.032 0.000 0.996 118 E CA 1.044 57.464 56.400 0.033 0.000 0.832 118 E CB -1.036 28.676 29.700 0.019 0.000 0.756 118 E HN 0.298 nan 8.360 nan 0.000 0.491 119 N N 0.982 119.699 118.700 0.028 0.000 2.268 119 N HA 0.104 4.846 4.740 0.003 0.000 0.204 119 N C -0.496 175.035 175.510 0.035 0.000 1.124 119 N CA 0.079 53.142 53.050 0.021 0.000 0.838 119 N CB 1.197 39.688 38.487 0.005 0.000 0.994 119 N HN -0.005 nan 8.380 nan 0.000 0.489 120 V N 0.604 120.558 119.914 0.067 0.000 2.513 120 V HA 0.716 4.838 4.120 0.003 0.000 0.299 120 V C 0.033 176.186 176.094 0.099 0.000 1.035 120 V CA -1.154 61.208 62.300 0.102 0.000 0.889 120 V CB 1.704 33.648 31.823 0.202 0.000 0.988 120 V HN 0.095 nan 8.190 nan 0.000 0.440 121 A N 3.795 126.670 122.820 0.092 0.000 2.340 121 A HA 0.858 5.180 4.320 0.003 0.000 0.331 121 A C -1.505 176.163 177.584 0.140 0.000 1.140 121 A CA -0.567 51.528 52.037 0.097 0.000 0.801 121 A CB 1.207 20.243 19.000 0.060 0.000 1.234 121 A HN 0.919 nan 8.150 nan 0.000 0.469 122 Y N 1.219 121.524 120.300 0.008 0.000 2.421 122 Y HA 0.541 5.093 4.550 0.003 0.000 0.339 122 Y C -1.231 174.684 175.900 0.024 0.000 0.996 122 Y CA -0.696 57.402 58.100 -0.003 0.000 1.046 122 Y CB 2.075 40.490 38.460 -0.075 0.000 1.226 122 Y HN 0.498 nan 8.280 nan 0.000 0.445 123 V N 5.824 125.689 119.914 -0.083 0.000 2.378 123 V HA 0.807 4.929 4.120 0.003 0.000 0.288 123 V C 0.144 176.277 176.094 0.066 0.000 1.016 123 V CA -0.165 62.166 62.300 0.051 0.000 0.840 123 V CB 0.957 32.774 31.823 -0.010 0.000 0.994 123 V HN 0.944 nan 8.190 nan 0.000 0.431 124 G N 2.378 111.338 108.800 0.267 0.000 2.730 124 G HA2 0.652 4.614 3.960 0.003 0.000 0.289 124 G HA3 0.652 4.614 3.960 0.003 0.000 0.289 124 G C -0.289 174.713 174.900 0.171 0.000 1.341 124 G CA -0.046 45.231 45.100 0.295 0.000 0.932 124 G HN 0.633 nan 8.290 nan 0.000 0.481 125 D N -1.501 118.987 120.400 0.146 0.000 2.525 125 D HA 0.149 4.791 4.640 0.003 0.000 0.231 125 D C -0.580 175.787 176.300 0.113 0.000 1.216 125 D CA 0.078 54.142 54.000 0.106 0.000 0.813 125 D CB 1.102 41.948 40.800 0.077 0.000 1.108 125 D HN 0.234 nan 8.370 nan 0.000 0.524 126 D N -0.302 120.164 120.400 0.110 0.000 2.610 126 D HA 0.320 4.962 4.640 0.003 0.000 0.271 126 D C 1.310 177.634 176.300 0.041 0.000 1.174 126 D CA -0.672 53.367 54.000 0.066 0.000 0.949 126 D CB 1.781 42.605 40.800 0.041 0.000 1.430 126 D HN -0.169 nan 8.370 nan 0.000 0.467 127 L N 1.043 122.237 121.223 -0.048 0.000 2.191 127 L HA -0.085 4.257 4.340 0.003 0.000 0.212 127 L C 2.295 179.187 176.870 0.036 0.000 1.103 127 L CA 0.905 55.730 54.840 -0.024 0.000 0.769 127 L CB -0.546 41.438 42.059 -0.124 0.000 0.908 127 L HN 0.533 nan 8.230 nan 0.000 0.438 128 I N -2.969 117.608 120.570 0.012 0.000 2.567 128 I HA -0.217 3.955 4.170 0.003 0.000 0.257 128 I C 1.416 177.534 176.117 0.001 0.000 1.184 128 I CA 1.380 62.687 61.300 0.012 0.000 1.451 128 I CB -0.473 37.536 38.000 0.014 0.000 1.089 128 I HN 0.177 nan 8.210 nan 0.000 0.441 129 D N 0.413 120.831 120.400 0.030 0.000 2.323 129 D HA -0.126 4.516 4.640 0.003 0.000 0.209 129 D C 1.697 177.880 176.300 -0.195 0.000 0.973 129 D CA 0.630 54.592 54.000 -0.062 0.000 0.874 129 D CB -0.246 40.633 40.800 0.133 0.000 0.930 129 D HN 0.680 nan 8.370 nan 0.000 0.521 130 W N 2.090 123.270 121.300 -0.201 0.000 2.381 130 W HA -0.089 4.573 4.660 0.003 0.000 0.301 130 W C -1.263 175.111 176.519 -0.241 0.000 1.205 130 W CA 0.772 57.998 57.345 -0.199 0.000 1.285 130 W CB -0.902 28.484 29.460 -0.123 0.000 1.133 130 W HN -0.005 nan 8.180 nan 0.000 0.521 131 P HA -0.220 nan 4.420 nan 0.000 0.216 131 P C 1.802 178.704 177.300 -0.663 0.000 1.153 131 P CA 2.117 64.918 63.100 -0.497 0.000 0.858 131 P CB -0.235 31.314 31.700 -0.253 0.000 0.789 132 V N -1.464 118.015 119.914 -0.724 0.000 2.407 132 V HA -0.193 3.929 4.120 0.003 0.000 0.245 132 V C 2.375 177.861 176.094 -1.013 0.000 1.041 132 V CA 1.642 63.363 62.300 -0.965 0.000 1.040 132 V CB -1.071 30.132 31.823 -1.033 0.000 0.671 132 V HN 0.077 nan 8.190 nan 0.000 0.455 133 M N -0.217 118.776 119.600 -1.012 0.000 2.144 133 M HA -0.261 4.221 4.480 0.003 0.000 0.260 133 M C 2.203 177.946 176.300 -0.928 0.000 1.067 133 M CA 2.013 56.843 55.300 -0.783 0.000 1.095 133 M CB -0.470 31.865 32.600 -0.441 0.000 1.365 133 M HN 0.397 nan 8.290 nan 0.000 0.406 134 E N 0.623 119.956 120.200 -1.446 0.000 2.204 134 E HA -0.199 4.154 4.350 0.003 0.000 0.195 134 E C 1.506 177.783 176.600 -0.538 0.000 0.990 134 E CA 1.115 56.805 56.400 -1.183 0.000 0.821 134 E CB 0.183 29.185 29.700 -1.163 0.000 0.750 134 E HN 0.479 nan 8.360 nan 0.000 0.477 135 K N 0.241 120.336 120.400 -0.509 0.000 2.356 135 K HA 0.060 4.382 4.320 0.003 0.000 0.195 135 K C 0.759 177.274 176.600 -0.141 0.000 1.037 135 K CA 0.338 56.463 56.287 -0.271 0.000 1.014 135 K CB 0.933 33.286 32.500 -0.245 0.000 0.815 135 K HN 0.053 nan 8.250 nan 0.000 0.507 136 V N -2.322 117.473 119.914 -0.198 0.000 3.170 136 V HA 0.390 4.512 4.120 0.003 0.000 0.309 136 V C 1.354 177.444 176.094 -0.006 0.000 1.071 136 V CA -0.314 61.961 62.300 -0.042 0.000 1.063 136 V CB 1.174 32.977 31.823 -0.033 0.000 1.123 136 V HN 0.145 nan 8.190 nan 0.000 0.464 137 G N 0.790 109.611 108.800 0.036 0.000 2.408 137 G HA2 0.013 3.975 3.960 0.003 0.000 0.217 137 G HA3 0.013 3.975 3.960 0.003 0.000 0.217 137 G C 0.329 175.253 174.900 0.039 0.000 1.150 137 G CA 1.106 46.226 45.100 0.033 0.000 0.776 137 G HN 0.789 nan 8.290 nan 0.000 0.542 138 L N 1.734 122.987 121.223 0.051 0.000 2.415 138 L HA 0.542 4.884 4.340 0.003 0.000 0.268 138 L C -0.148 176.781 176.870 0.097 0.000 0.984 138 L CA -0.879 54.002 54.840 0.068 0.000 0.853 138 L CB 1.829 43.919 42.059 0.052 0.000 1.215 138 L HN 0.059 nan 8.230 nan 0.000 0.419 139 S N 3.737 119.507 115.700 0.115 0.000 2.508 139 S HA 0.869 5.341 4.470 0.003 0.000 0.284 139 S C -0.462 174.260 174.600 0.203 0.000 1.192 139 S CA -0.667 57.626 58.200 0.155 0.000 1.070 139 S CB 1.708 65.005 63.200 0.162 0.000 1.004 139 S HN 0.385 nan 8.310 nan 0.000 0.493 140 V N 1.948 121.993 119.914 0.218 0.000 2.531 140 V HA 0.766 4.888 4.120 0.003 0.000 0.301 140 V C 0.110 176.304 176.094 0.166 0.000 1.034 140 V CA -0.770 61.650 62.300 0.201 0.000 0.865 140 V CB 1.402 33.349 31.823 0.207 0.000 0.995 140 V HN 1.196 nan 8.190 nan 0.000 0.424 141 A N 4.253 127.131 122.820 0.097 0.000 2.305 141 A HA 0.827 5.149 4.320 0.003 0.000 0.322 141 A C -0.008 177.576 177.584 -0.001 0.000 1.187 141 A CA -0.523 51.551 52.037 0.062 0.000 0.825 141 A CB 1.357 20.377 19.000 0.033 0.000 1.164 141 A HN 1.413 nan 8.150 nan 0.000 0.498 142 V N 0.538 120.461 119.914 0.015 0.000 3.096 142 V HA 0.472 4.594 4.120 0.003 0.000 0.306 142 V C 1.444 177.512 176.094 -0.044 0.000 1.088 142 V CA 0.326 62.615 62.300 -0.017 0.000 1.129 142 V CB 0.203 32.031 31.823 0.007 0.000 1.014 142 V HN 1.434 nan 8.190 nan 0.000 0.486 143 A N 2.181 124.964 122.820 -0.061 0.000 1.948 143 A HA -0.161 4.161 4.320 0.003 0.000 0.220 143 A C 1.446 179.002 177.584 -0.048 0.000 1.177 143 A CA 1.939 53.936 52.037 -0.067 0.000 0.636 143 A CB -0.798 18.169 19.000 -0.056 0.000 0.815 143 A HN 1.213 nan 8.150 nan 0.000 0.449 144 D N -0.977 119.405 120.400 -0.030 0.000 2.643 144 D HA 0.508 5.150 4.640 0.003 0.000 0.244 144 D C 0.347 176.637 176.300 -0.016 0.000 1.257 144 D CA 0.260 54.243 54.000 -0.028 0.000 0.831 144 D CB -0.654 40.134 40.800 -0.021 0.000 1.043 144 D HN 0.374 nan 8.370 nan 0.000 0.488 145 A N 0.486 123.302 122.820 -0.006 0.000 2.366 145 A HA 0.093 4.415 4.320 0.003 0.000 0.250 145 A C 0.485 178.085 177.584 0.025 0.000 1.099 145 A CA -0.328 51.726 52.037 0.029 0.000 0.794 145 A CB -0.065 18.959 19.000 0.040 0.000 1.056 145 A HN 0.522 nan 8.150 nan 0.000 0.499 146 H N 0.763 119.825 119.070 -0.013 0.000 3.064 146 H HA 0.009 4.569 4.556 0.006 0.000 0.329 146 H C -1.641 173.663 175.328 -0.040 0.000 1.020 146 H CA -0.626 55.408 56.048 -0.023 0.000 1.402 146 H CB 0.746 30.497 29.762 -0.018 0.000 1.379 146 H HN 0.221 nan 8.280 nan 0.000 0.594 147 P HA -0.129 nan 4.420 nan 0.000 0.219 147 P C 1.626 178.913 177.300 -0.022 0.000 1.146 147 P CA 1.053 64.050 63.100 -0.172 0.000 0.808 147 P CB 0.178 31.734 31.700 -0.240 0.000 0.779 148 L N -2.058 119.280 121.223 0.193 0.000 2.395 148 L HA -0.064 4.278 4.340 0.003 0.000 0.218 148 L C 2.151 178.998 176.870 -0.038 0.000 1.130 148 L CA 0.473 55.366 54.840 0.089 0.000 0.826 148 L CB -0.566 41.561 42.059 0.113 0.000 0.941 148 L HN 0.011 nan 8.230 nan 0.000 0.451 149 L N -0.135 121.097 121.223 0.015 0.000 2.162 149 L HA -0.056 4.286 4.340 0.003 0.000 0.205 149 L C 2.251 179.055 176.870 -0.110 0.000 1.086 149 L CA 1.375 56.167 54.840 -0.080 0.000 0.778 149 L CB -0.140 41.937 42.059 0.029 0.000 0.928 149 L HN 0.055 nan 8.230 nan 0.000 0.446 150 I N 0.566 121.099 120.570 -0.063 0.000 2.118 150 I HA -0.258 3.914 4.170 0.003 0.000 0.241 150 I C -0.412 175.648 176.117 -0.094 0.000 1.070 150 I CA 1.529 62.788 61.300 -0.068 0.000 1.327 150 I CB -1.549 36.412 38.000 -0.064 0.000 1.034 150 I HN 0.291 nan 8.210 nan 0.000 0.405 151 P HA -0.057 nan 4.420 nan 0.000 0.237 151 P C 1.101 178.307 177.300 -0.156 0.000 1.178 151 P CA 1.043 64.074 63.100 -0.115 0.000 0.766 151 P CB -0.078 31.556 31.700 -0.110 0.000 0.876 152 R N -0.482 119.855 120.500 -0.273 0.000 2.200 152 R HA 0.252 4.594 4.340 0.003 0.000 0.208 152 R C 1.044 177.266 176.300 -0.131 0.000 1.033 152 R CA 0.160 55.988 56.100 -0.453 0.000 1.000 152 R CB -0.247 29.295 30.300 -1.264 0.000 0.906 152 R HN 0.116 nan 8.270 nan 0.000 0.462 153 A N 1.302 124.119 122.820 -0.006 0.000 2.322 153 A HA 0.102 4.424 4.320 0.003 0.000 0.269 153 A C 0.229 177.896 177.584 0.138 0.000 1.094 153 A CA -0.584 51.549 52.037 0.160 0.000 0.807 153 A CB 0.516 19.595 19.000 0.132 0.000 1.047 153 A HN 0.019 nan 8.150 nan 0.000 0.487 154 D N -0.758 119.749 120.400 0.179 0.000 2.144 154 D HA -0.079 4.563 4.640 0.003 0.000 0.199 154 D C -0.244 176.180 176.300 0.206 0.000 0.984 154 D CA 2.108 56.205 54.000 0.162 0.000 0.834 154 D CB -0.017 40.873 40.800 0.150 0.000 0.955 154 D HN 0.528 nan 8.370 nan 0.000 0.465 155 Y N 0.118 120.450 120.300 0.054 0.000 2.421 155 Y HA 0.384 4.938 4.550 0.006 0.000 0.339 155 Y C -1.282 174.636 175.900 0.030 0.000 0.996 155 Y CA -1.035 57.086 58.100 0.034 0.000 1.046 155 Y CB 1.631 40.107 38.460 0.027 0.000 1.226 155 Y HN -0.396 nan 8.280 nan 0.000 0.445 156 V N 5.610 125.174 119.914 -0.584 0.000 2.370 156 V HA 0.334 4.456 4.120 0.003 0.000 0.283 156 V C 0.095 175.671 176.094 -0.863 0.000 1.023 156 V CA -0.600 61.403 62.300 -0.496 0.000 0.857 156 V CB 1.452 33.114 31.823 -0.269 0.000 0.985 156 V HN 0.904 nan 8.190 nan 0.000 0.443 157 T N 2.682 116.915 114.554 -0.535 0.000 2.856 157 T HA 0.214 4.566 4.350 0.003 0.000 0.306 157 T C 1.047 175.590 174.700 -0.262 0.000 1.062 157 T CA -0.251 61.606 62.100 -0.405 0.000 1.083 157 T CB 0.990 69.773 68.868 -0.143 0.000 0.984 157 T HN 0.497 nan 8.240 nan 0.000 0.542 158 R N 0.500 120.906 120.500 -0.158 0.000 2.119 158 R HA 0.271 4.613 4.340 0.003 0.000 0.222 158 R C 0.608 176.896 176.300 -0.020 0.000 1.088 158 R CA 0.659 56.731 56.100 -0.046 0.000 0.984 158 R CB -0.266 30.080 30.300 0.077 0.000 0.884 158 R HN 0.614 nan 8.270 nan 0.000 0.447 159 I N 0.779 121.326 120.570 -0.039 0.000 2.440 159 I HA 0.298 4.470 4.170 0.003 0.000 0.294 159 I C 0.562 176.671 176.117 -0.013 0.000 0.995 159 I CA -1.422 59.878 61.300 0.000 0.000 1.306 159 I CB 0.884 38.896 38.000 0.021 0.000 1.407 159 I HN 0.056 nan 8.210 nan 0.000 0.501 160 A N 4.277 127.100 122.820 0.005 0.000 2.366 160 A HA 0.537 4.860 4.320 0.003 0.000 0.249 160 A C 0.816 178.406 177.584 0.011 0.000 1.084 160 A CA -0.055 51.983 52.037 0.002 0.000 0.794 160 A CB -0.109 18.895 19.000 0.007 0.000 1.034 160 A HN 0.913 nan 8.150 nan 0.000 0.491 161 G N -0.861 107.945 108.800 0.011 0.000 2.321 161 G HA2 0.482 4.444 3.960 0.003 0.000 0.237 161 G HA3 0.482 4.444 3.960 0.003 0.000 0.237 161 G C 1.271 176.187 174.900 0.026 0.000 1.282 161 G CA 0.501 45.614 45.100 0.021 0.000 0.886 161 G HN 2.336 nan 8.290 nan 0.000 0.528 162 G N 1.969 110.793 108.800 0.040 0.000 2.189 162 G HA2 -0.300 3.662 3.960 0.003 0.000 0.267 162 G HA3 -0.300 3.662 3.960 0.003 0.000 0.267 162 G C 1.248 176.181 174.900 0.055 0.000 0.975 162 G CA 0.714 45.843 45.100 0.047 0.000 0.644 162 G HN 0.771 nan 8.290 nan 0.000 0.537 163 R N -0.231 120.300 120.500 0.051 0.000 2.437 163 R HA 0.422 4.765 4.340 0.003 0.000 0.257 163 R C 1.597 177.939 176.300 0.069 0.000 0.927 163 R CA 0.868 57.002 56.100 0.056 0.000 1.078 163 R CB 0.913 31.240 30.300 0.046 0.000 1.161 163 R HN 1.278 nan 8.270 nan 0.000 0.529 164 G N 0.371 109.212 108.800 0.068 0.000 2.200 164 G HA2 -0.186 3.776 3.960 0.003 0.000 0.145 164 G HA3 -0.186 3.776 3.960 0.003 0.000 0.145 164 G C 0.876 175.798 174.900 0.036 0.000 1.021 164 G CA 0.050 45.198 45.100 0.079 0.000 0.720 164 G HN 0.277 nan 8.290 nan 0.000 0.494 165 A N 0.040 122.869 122.820 0.015 0.000 1.908 165 A HA 0.203 4.525 4.320 0.003 0.000 0.218 165 A C 2.536 180.115 177.584 -0.009 0.000 1.181 165 A CA 2.646 54.672 52.037 -0.020 0.000 0.627 165 A CB -0.453 18.544 19.000 -0.004 0.000 0.818 165 A HN 1.040 nan 8.150 nan 0.000 0.445 166 V N -0.056 119.873 119.914 0.024 0.000 2.358 166 V HA -0.214 3.908 4.120 0.003 0.000 0.246 166 V C 2.659 178.772 176.094 0.031 0.000 1.047 166 V CA 2.278 64.595 62.300 0.028 0.000 1.035 166 V CB -0.785 31.063 31.823 0.043 0.000 0.658 166 V HN 0.655 nan 8.190 nan 0.000 0.452 167 R N 0.932 121.466 120.500 0.056 0.000 2.105 167 R HA -0.212 4.130 4.340 0.003 0.000 0.239 167 R C 2.207 178.550 176.300 0.071 0.000 1.135 167 R CA 2.221 58.376 56.100 0.091 0.000 0.967 167 R CB -0.655 29.733 30.300 0.147 0.000 0.861 167 R HN 0.674 nan 8.270 nan 0.000 0.442 168 E N -0.629 119.540 120.200 -0.050 0.000 2.077 168 E HA -0.149 4.203 4.350 0.003 0.000 0.193 168 E C 1.662 178.188 176.600 -0.124 0.000 0.989 168 E CA 1.643 57.845 56.400 -0.329 0.000 0.800 168 E CB 0.051 29.325 29.700 -0.710 0.000 0.746 168 E HN 0.239 nan 8.360 nan 0.000 0.452 169 V N 0.498 120.387 119.914 -0.042 0.000 2.358 169 V HA -0.300 3.822 4.120 0.003 0.000 0.246 169 V C 2.562 178.653 176.094 -0.005 0.000 1.047 169 V CA 1.570 63.865 62.300 -0.007 0.000 1.035 169 V CB -0.458 31.381 31.823 0.027 0.000 0.658 169 V HN 0.542 nan 8.190 nan 0.000 0.452 170 C N 0.191 119.499 119.300 0.012 0.000 2.413 170 C HA -0.168 4.294 4.460 0.003 0.000 0.276 170 C C 2.538 177.546 174.990 0.030 0.000 1.248 170 C CA 0.954 59.980 59.018 0.014 0.000 1.742 170 C CB -1.068 26.680 27.740 0.014 0.000 2.017 170 C HN 0.594 nan 8.230 nan 0.000 0.481 171 D N 0.513 120.958 120.400 0.074 0.000 2.144 171 D HA -0.109 4.533 4.640 0.003 0.000 0.199 171 D C 1.904 178.250 176.300 0.076 0.000 0.984 171 D CA 0.896 54.967 54.000 0.118 0.000 0.834 171 D CB -0.532 40.429 40.800 0.268 0.000 0.955 171 D HN 0.357 nan 8.370 nan 0.000 0.465 172 L N 0.637 121.878 121.223 0.031 0.000 2.027 172 L HA -0.096 4.246 4.340 0.003 0.000 0.206 172 L C 2.176 179.023 176.870 -0.038 0.000 1.074 172 L CA 1.390 56.209 54.840 -0.036 0.000 0.745 172 L CB -0.582 41.381 42.059 -0.160 0.000 0.898 172 L HN 0.002 nan 8.230 nan 0.000 0.433 173 L N -1.229 119.975 121.223 -0.031 0.000 2.046 173 L HA -0.246 4.096 4.340 0.003 0.000 0.208 173 L C 2.552 179.415 176.870 -0.011 0.000 1.077 173 L CA 1.397 56.223 54.840 -0.023 0.000 0.747 173 L CB -0.713 41.336 42.059 -0.016 0.000 0.896 173 L HN 0.310 nan 8.230 nan 0.000 0.432 174 L N -0.692 120.530 121.223 -0.001 0.000 2.056 174 L HA -0.216 4.126 4.340 0.003 0.000 0.207 174 L C 2.569 179.443 176.870 0.007 0.000 1.078 174 L CA 0.678 55.519 54.840 0.002 0.000 0.749 174 L CB -0.443 41.620 42.059 0.007 0.000 0.901 174 L HN 0.234 nan 8.230 nan 0.000 0.433 175 L N 0.371 121.602 121.223 0.013 0.000 2.017 175 L HA -0.156 4.186 4.340 0.003 0.000 0.208 175 L C 2.629 179.499 176.870 0.001 0.000 1.073 175 L CA 2.062 56.909 54.840 0.012 0.000 0.745 175 L CB -0.709 41.362 42.059 0.021 0.000 0.894 175 L HN 0.140 nan 8.230 nan 0.000 0.432 176 A N -1.249 121.565 122.820 -0.009 0.000 1.972 176 A HA -0.225 4.097 4.320 0.003 0.000 0.219 176 A C 2.095 179.674 177.584 -0.008 0.000 1.169 176 A CA 1.822 53.851 52.037 -0.014 0.000 0.635 176 A CB -0.510 18.475 19.000 -0.026 0.000 0.810 176 A HN 0.716 nan 8.150 nan 0.000 0.446 177 Q N -1.541 118.255 119.800 -0.006 0.000 2.280 177 Q HA 0.306 4.648 4.340 0.003 0.000 0.201 177 Q C 0.749 176.748 176.000 -0.001 0.000 0.890 177 Q CA 0.200 56.000 55.803 -0.004 0.000 0.947 177 Q CB 0.301 29.036 28.738 -0.006 0.000 1.081 177 Q HN 0.818 nan 8.270 nan 0.000 0.502 178 G N 2.038 110.839 108.800 0.001 0.000 2.246 178 G HA2 -0.304 3.658 3.960 0.003 0.000 0.273 178 G HA3 -0.304 3.658 3.960 0.003 0.000 0.273 178 G C 0.333 175.236 174.900 0.004 0.000 1.055 178 G CA 0.593 45.695 45.100 0.003 0.000 0.851 178 G HN 0.343 nan 8.290 nan 0.000 0.500 179 K N -1.416 118.987 120.400 0.005 0.000 2.517 179 K HA 0.350 4.672 4.320 0.003 0.000 0.210 179 K C 1.023 177.629 176.600 0.010 0.000 1.166 179 K CA -0.605 55.685 56.287 0.004 0.000 1.030 179 K CB 0.807 33.305 32.500 -0.003 0.000 0.974 179 K HN 0.313 nan 8.250 nan 0.000 0.585 180 L N 0.000 121.233 121.223 0.017 0.000 2.949 180 L HA 0.000 4.342 4.340 0.003 0.000 0.249 180 L CA 0.000 54.858 54.840 0.030 0.000 0.813 180 L CB 0.000 42.080 42.059 0.035 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502