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_C 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 1.416 124.250 122.820 0.023 0.000 2.409 9 A HA 0.879 5.201 4.320 0.005 0.000 0.262 9 A C 0.620 178.225 177.584 0.035 0.000 1.113 9 A CA 0.363 52.417 52.037 0.028 0.000 0.790 9 A CB 0.347 19.359 19.000 0.019 0.000 1.046 9 A HN 2.620 nan 8.150 nan 0.000 0.496 10 T N -1.519 113.067 114.554 0.053 0.000 2.896 10 T HA 0.327 4.680 4.350 0.005 0.000 0.297 10 T C 0.858 175.581 174.700 0.037 0.000 1.108 10 T CA -0.051 62.092 62.100 0.071 0.000 1.004 10 T CB 0.687 69.642 68.868 0.146 0.000 1.159 10 T HN 1.450 nan 8.240 nan 0.000 0.499 11 C N 0.356 119.633 119.300 -0.039 0.000 2.466 11 C HA 0.217 4.680 4.460 0.005 0.000 0.283 11 C C 1.352 176.138 174.990 -0.340 0.000 1.472 11 C CA -0.164 58.730 59.018 -0.207 0.000 1.765 11 C CB -2.445 25.110 27.740 -0.308 0.000 1.724 11 C HN 0.814 nan 8.230 nan 0.000 0.560 12 Y N 1.721 122.057 120.300 0.059 0.000 2.467 12 Y HA 0.490 5.039 4.550 -0.001 0.000 0.250 12 Y C 1.523 177.468 175.900 0.075 0.000 1.155 12 Y CA 0.623 58.768 58.100 0.074 0.000 1.249 12 Y CB -0.037 38.490 38.460 0.112 0.000 1.146 12 Y HN 0.613 nan 8.280 nan 0.000 0.524 13 G N 0.030 108.933 108.800 0.173 0.000 2.423 13 G HA2 -0.056 3.907 3.960 0.005 0.000 0.684 13 G HA3 -0.056 3.907 3.960 0.005 0.000 0.684 13 G C -3.162 171.818 174.900 0.132 0.000 1.309 13 G CA -1.625 43.553 45.100 0.130 0.000 0.950 13 G HN -0.196 nan 8.290 nan 0.000 0.587 14 P HA 0.405 nan 4.420 nan 0.000 0.266 14 P C 0.367 177.737 177.300 0.117 0.000 1.195 14 P CA 0.049 63.201 63.100 0.087 0.000 0.768 14 P CB 1.109 32.848 31.700 0.065 0.000 0.838 15 V N -0.230 119.738 119.914 0.089 0.000 2.960 15 V HA 0.738 4.861 4.120 0.005 0.000 0.315 15 V C 0.015 176.144 176.094 0.059 0.000 1.087 15 V CA -1.004 61.350 62.300 0.090 0.000 0.982 15 V CB 1.693 33.517 31.823 0.002 0.000 1.039 15 V HN 0.589 nan 8.190 nan 0.000 0.437 16 S N 2.155 117.895 115.700 0.067 0.000 2.593 16 S HA 0.563 5.036 4.470 0.005 0.000 0.269 16 S C 1.376 175.992 174.600 0.027 0.000 1.334 16 S CA 0.069 58.298 58.200 0.048 0.000 1.015 16 S CB 1.204 64.439 63.200 0.058 0.000 0.912 16 S HN 1.962 nan 8.310 nan 0.000 0.541 17 A N 1.692 124.526 122.820 0.023 0.000 1.940 17 A HA 0.006 4.329 4.320 0.005 0.000 0.219 17 A C 2.063 179.655 177.584 0.013 0.000 1.176 17 A CA 2.111 54.157 52.037 0.015 0.000 0.631 17 A CB -2.041 16.968 19.000 0.015 0.000 0.814 17 A HN 1.100 nan 8.150 nan 0.000 0.446 18 D N -0.911 119.501 120.400 0.021 0.000 2.117 18 D HA 0.002 4.645 4.640 0.005 0.000 0.197 18 D C 1.941 178.252 176.300 0.019 0.000 0.987 18 D CA 1.654 55.668 54.000 0.023 0.000 0.829 18 D CB -0.690 40.130 40.800 0.033 0.000 0.961 18 D HN 0.208 nan 8.370 nan 0.000 0.460 19 V N -0.119 119.807 119.914 0.020 0.000 2.358 19 V HA -0.188 3.935 4.120 0.005 0.000 0.246 19 V C 2.663 178.732 176.094 -0.042 0.000 1.047 19 V CA 2.001 64.299 62.300 -0.004 0.000 1.035 19 V CB -0.272 31.547 31.823 -0.007 0.000 0.658 19 V HN 0.487 nan 8.190 nan 0.000 0.452 20 M N 0.587 120.165 119.600 -0.037 0.000 2.117 20 M HA -0.071 4.412 4.480 0.005 0.000 0.262 20 M C 2.043 178.329 176.300 -0.023 0.000 1.065 20 M CA 2.121 57.398 55.300 -0.040 0.000 1.114 20 M CB -0.672 31.913 32.600 -0.025 0.000 1.361 20 M HN 0.268 nan 8.290 nan 0.000 0.408 21 A N -0.348 122.467 122.820 -0.009 0.000 1.902 21 A HA -0.195 4.128 4.320 0.005 0.000 0.217 21 A C 2.154 179.738 177.584 -0.001 0.000 1.181 21 A CA 1.933 53.969 52.037 -0.002 0.000 0.623 21 A CB -0.612 18.391 19.000 0.005 0.000 0.818 21 A HN 0.572 nan 8.150 nan 0.000 0.443 22 K N -0.256 120.144 120.400 0.000 0.000 2.057 22 K HA -0.041 4.282 4.320 0.005 0.000 0.207 22 K C 2.288 178.887 176.600 -0.003 0.000 1.049 22 K CA 1.138 57.429 56.287 0.006 0.000 0.931 22 K CB -0.338 32.172 32.500 0.016 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 1.668 124.475 122.820 -0.021 0.000 1.933 23 A HA -0.224 4.099 4.320 0.005 0.000 0.218 23 A C 1.820 179.394 177.584 -0.018 0.000 1.175 23 A CA 1.576 53.595 52.037 -0.030 0.000 0.628 23 A CB -0.422 18.540 19.000 -0.063 0.000 0.814 23 A HN 0.323 nan 8.150 nan 0.000 0.444 24 E N -0.814 119.377 120.200 -0.014 0.000 2.204 24 E HA -0.181 4.172 4.350 0.005 0.000 0.195 24 E C 1.166 177.763 176.600 -0.004 0.000 0.990 24 E CA 1.227 57.622 56.400 -0.009 0.000 0.821 24 E CB -0.180 29.517 29.700 -0.006 0.000 0.750 24 E HN 0.726 nan 8.360 nan 0.000 0.477 25 N N -0.154 118.545 118.700 -0.001 0.000 2.230 25 N HA 0.048 4.791 4.740 0.005 0.000 0.202 25 N C -0.718 174.794 175.510 0.004 0.000 1.119 25 N CA -0.203 52.848 53.050 0.002 0.000 0.851 25 N CB 0.545 39.034 38.487 0.004 0.000 0.990 25 N HN -0.076 nan 8.380 nan 0.000 0.497 26 I N 1.424 121.996 120.570 0.004 0.000 2.396 26 I HA 0.092 4.265 4.170 0.005 0.000 0.289 26 I C 1.110 177.230 176.117 0.004 0.000 1.056 26 I CA 0.304 61.609 61.300 0.008 0.000 1.365 26 I CB 1.074 39.080 38.000 0.010 0.000 1.407 26 I HN 0.160 nan 8.210 nan 0.000 0.509 27 R N 4.420 124.922 120.500 0.004 0.000 2.335 27 R HA 0.275 4.618 4.340 0.005 0.000 0.210 27 R C -0.380 175.917 176.300 -0.005 0.000 0.892 27 R CA -0.086 56.012 56.100 -0.003 0.000 1.048 27 R CB 0.557 30.851 30.300 -0.009 0.000 1.067 27 R HN 0.422 nan 8.270 nan 0.000 0.524 28 L N 0.904 122.130 121.223 0.004 0.000 2.470 28 L HA 0.441 4.784 4.340 0.005 0.000 0.268 28 L C -1.787 175.098 176.870 0.025 0.000 0.964 28 L CA -1.011 53.831 54.840 0.005 0.000 0.839 28 L CB 1.936 43.990 42.059 -0.008 0.000 1.276 28 L HN -0.166 nan 8.230 nan 0.000 0.403 29 L N 6.355 127.588 121.223 0.016 0.000 2.298 29 L HA 0.654 4.997 4.340 0.005 0.000 0.284 29 L C -1.124 175.741 176.870 -0.009 0.000 1.013 29 L CA -0.064 54.782 54.840 0.009 0.000 0.824 29 L CB 1.061 43.119 42.059 -0.002 0.000 1.221 29 L HN 0.567 nan 8.230 nan 0.000 0.418 30 I N 6.181 126.729 120.570 -0.036 0.000 2.377 30 I HA 0.379 4.552 4.170 0.005 0.000 0.293 30 I C -0.728 175.169 176.117 -0.366 0.000 0.987 30 I CA -0.553 60.672 61.300 -0.126 0.000 1.185 30 I CB 1.397 39.383 38.000 -0.024 0.000 1.341 30 I HN 0.455 nan 8.210 nan 0.000 0.455 31 L N 5.131 126.181 121.223 -0.287 0.000 2.356 31 L HA 0.404 4.747 4.340 0.005 0.000 0.277 31 L C -0.416 176.307 176.870 -0.244 0.000 0.996 31 L CA -0.742 53.937 54.840 -0.269 0.000 0.822 31 L CB 1.854 43.856 42.059 -0.096 0.000 1.256 31 L HN 0.521 nan 8.230 nan 0.000 0.413 32 D N 1.513 121.750 120.400 -0.271 0.000 2.362 32 D HA 0.172 4.815 4.640 0.005 0.000 0.242 32 D C 0.547 176.858 176.300 0.019 0.000 1.132 32 D CA -0.205 53.755 54.000 -0.067 0.000 0.907 32 D CB 1.751 42.568 40.800 0.028 0.000 1.195 32 D HN 0.177 nan 8.370 nan 0.000 0.429 33 V N 1.638 121.594 119.914 0.070 0.000 2.326 33 V HA -0.010 4.113 4.120 0.005 0.000 0.237 33 V C 0.420 176.561 176.094 0.078 0.000 1.044 33 V CA 0.865 63.236 62.300 0.118 0.000 1.035 33 V CB -0.395 31.521 31.823 0.155 0.000 0.675 33 V HN 0.617 nan 8.190 nan 0.000 0.470 34 D N 0.795 121.228 120.400 0.054 0.000 2.371 34 D HA 0.354 4.996 4.640 0.005 0.000 0.256 34 D C 1.107 177.423 176.300 0.027 0.000 1.193 34 D CA 1.313 55.325 54.000 0.021 0.000 0.881 34 D CB 0.970 41.780 40.800 0.015 0.000 1.143 34 D HN 0.580 nan 8.370 nan 0.000 0.473 35 G N 1.287 110.094 108.800 0.012 0.000 2.176 35 G HA2 -0.291 3.672 3.960 0.005 0.000 0.253 35 G HA3 -0.291 3.672 3.960 0.005 0.000 0.253 35 G C 0.780 175.700 174.900 0.033 0.000 0.979 35 G CA 0.325 45.437 45.100 0.020 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.530 36 V N -0.263 119.676 119.914 0.041 0.000 3.264 36 V HA 0.338 4.461 4.120 0.005 0.000 0.217 36 V C 2.394 178.526 176.094 0.063 0.000 1.236 36 V CA 1.125 63.452 62.300 0.046 0.000 1.287 36 V CB -0.269 31.577 31.823 0.038 0.000 1.241 36 V HN 0.185 nan 8.190 nan 0.000 0.518 37 L N 1.167 122.448 121.223 0.096 0.000 2.313 37 L HA 0.095 4.438 4.340 0.005 0.000 0.214 37 L C 1.241 178.195 176.870 0.141 0.000 1.119 37 L CA 0.960 55.906 54.840 0.178 0.000 0.809 37 L CB -0.035 42.211 42.059 0.312 0.000 0.933 37 L HN 0.519 nan 8.230 nan 0.000 0.449 38 S N -2.009 113.705 115.700 0.024 0.000 2.726 38 S HA 0.189 4.662 4.470 0.005 0.000 0.308 38 S C 0.348 174.936 174.600 -0.021 0.000 1.115 38 S CA -0.439 57.717 58.200 -0.073 0.000 0.965 38 S CB 1.501 64.593 63.200 -0.180 0.000 1.145 38 S HN 0.208 nan 8.310 nan 0.000 0.532 39 D N -0.746 119.640 120.400 -0.023 0.000 2.371 39 D HA 0.187 4.829 4.640 0.005 0.000 0.234 39 D C 1.411 177.695 176.300 -0.026 0.000 1.049 39 D CA 0.744 54.740 54.000 -0.006 0.000 0.907 39 D CB -0.925 39.888 40.800 0.021 0.000 0.891 39 D HN 1.311 nan 8.370 nan 0.000 0.531 40 G N -0.462 108.315 108.800 -0.039 0.000 2.179 40 G HA2 -0.270 3.693 3.960 0.005 0.000 0.260 40 G HA3 -0.270 3.693 3.960 0.005 0.000 0.260 40 G C 0.062 174.912 174.900 -0.084 0.000 0.977 40 G CA 0.413 45.487 45.100 -0.044 0.000 0.641 40 G HN 0.434 nan 8.290 nan 0.000 0.533 41 L N 0.111 121.255 121.223 -0.132 0.000 2.352 41 L HA 0.808 5.151 4.340 0.005 0.000 0.269 41 L C 0.413 177.128 176.870 -0.258 0.000 1.034 41 L CA -1.130 53.554 54.840 -0.260 0.000 0.806 41 L CB 1.891 43.668 42.059 -0.470 0.000 1.244 41 L HN 0.201 nan 8.230 nan 0.000 0.447 42 I N 0.849 121.243 120.570 -0.292 0.000 2.466 42 I HA 0.339 4.511 4.170 0.005 0.000 0.289 42 I C -1.338 174.630 176.117 -0.247 0.000 1.026 42 I CA -0.423 60.774 61.300 -0.170 0.000 1.078 42 I CB 1.351 39.307 38.000 -0.074 0.000 1.249 42 I HN 0.381 nan 8.210 nan 0.000 0.429 43 Y N 7.627 127.908 120.300 -0.032 0.000 2.341 43 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 43 Y C -0.017 175.875 175.900 -0.013 0.000 0.997 43 Y CA -0.435 57.652 58.100 -0.022 0.000 1.149 43 Y CB 1.241 39.687 38.460 -0.024 0.000 1.171 43 Y HN 0.368 nan 8.280 nan 0.000 0.494 44 M N 2.803 122.463 119.600 0.099 0.000 2.393 44 M HA 0.650 5.133 4.480 0.005 0.000 0.316 44 M C 0.232 176.566 176.300 0.057 0.000 1.087 44 M CA -0.568 54.769 55.300 0.062 0.000 0.937 44 M CB 2.324 34.940 32.600 0.026 0.000 1.668 44 M HN 0.809 nan 8.290 nan 0.000 0.438 45 G N 0.460 109.288 108.800 0.047 0.000 2.685 45 G HA2 0.361 4.324 3.960 0.005 0.000 0.298 45 G HA3 0.361 4.324 3.960 0.005 0.000 0.298 45 G C 0.010 174.925 174.900 0.026 0.000 1.277 45 G CA -0.580 44.542 45.100 0.037 0.000 0.986 45 G HN 0.705 nan 8.290 nan 0.000 0.487 46 N N -0.546 118.167 118.700 0.022 0.000 2.515 46 N HA -0.046 4.697 4.740 0.005 0.000 0.185 46 N C 0.930 176.448 175.510 0.015 0.000 1.109 46 N CA 0.392 53.452 53.050 0.016 0.000 0.903 46 N CB 0.180 38.675 38.487 0.014 0.000 0.969 46 N HN 0.537 nan 8.380 nan 0.000 0.450 47 N N -0.577 118.133 118.700 0.016 0.000 2.238 47 N HA 0.198 4.941 4.740 0.005 0.000 0.222 47 N C 0.691 176.211 175.510 0.016 0.000 1.133 47 N CA 0.200 53.259 53.050 0.015 0.000 0.854 47 N CB 0.852 39.347 38.487 0.013 0.000 1.041 47 N HN 0.061 nan 8.380 nan 0.000 0.510 48 G N 0.852 109.663 108.800 0.019 0.000 2.159 48 G HA2 -0.304 3.658 3.960 0.005 0.000 0.256 48 G HA3 -0.304 3.658 3.960 0.005 0.000 0.256 48 G C -0.202 174.713 174.900 0.025 0.000 0.977 48 G CA -0.154 44.959 45.100 0.021 0.000 0.652 48 G HN 0.361 nan 8.290 nan 0.000 0.531 49 E N 0.477 120.694 120.200 0.028 0.000 2.415 49 E HA 0.467 4.820 4.350 0.005 0.000 0.262 49 E C 0.404 177.030 176.600 0.044 0.000 1.038 49 E CA 0.538 56.957 56.400 0.033 0.000 0.921 49 E CB 0.733 30.452 29.700 0.032 0.000 0.950 49 E HN 0.500 nan 8.360 nan 0.000 0.438 50 E N 2.452 122.681 120.200 0.049 0.000 2.274 50 E HA 0.335 4.688 4.350 0.005 0.000 0.269 50 E C -1.690 174.954 176.600 0.073 0.000 0.891 50 E CA -0.699 55.740 56.400 0.065 0.000 0.784 50 E CB 0.631 30.363 29.700 0.054 0.000 1.225 50 E HN 0.186 nan 8.360 nan 0.000 0.412 51 L N 2.944 124.232 121.223 0.109 0.000 2.341 51 L HA 0.609 4.951 4.340 0.005 0.000 0.267 51 L C -0.328 176.633 176.870 0.152 0.000 1.009 51 L CA -0.705 54.186 54.840 0.084 0.000 0.819 51 L CB 1.698 43.745 42.059 -0.019 0.000 1.323 51 L HN 0.482 nan 8.230 nan 0.000 0.425 52 K N 0.482 120.904 120.400 0.037 0.000 2.435 52 K HA 0.904 5.227 4.320 0.005 0.000 0.251 52 K C -1.266 175.195 176.600 -0.232 0.000 0.954 52 K CA -0.912 55.337 56.287 -0.063 0.000 0.820 52 K CB 2.577 34.925 32.500 -0.253 0.000 1.292 52 K HN 0.692 nan 8.250 nan 0.000 0.436 53 A N 2.627 125.312 122.820 -0.225 0.000 2.271 53 A HA 0.655 4.978 4.320 0.005 0.000 0.317 53 A C -1.104 176.294 177.584 -0.310 0.000 1.245 53 A CA -0.502 51.422 52.037 -0.188 0.000 0.857 53 A CB -0.061 18.924 19.000 -0.024 0.000 1.175 53 A HN 0.559 nan 8.150 nan 0.000 0.512 54 F N 0.869 120.846 119.950 0.045 0.000 2.450 54 F HA 0.440 4.970 4.527 0.006 0.000 0.328 54 F C 0.692 176.515 175.800 0.038 0.000 1.068 54 F CA -0.553 57.472 58.000 0.042 0.000 1.007 54 F CB 1.692 40.712 39.000 0.034 0.000 1.251 54 F HN 0.656 nan 8.300 nan 0.000 0.492 55 N N -0.285 118.569 118.700 0.256 0.000 2.408 55 N HA 0.326 5.069 4.740 0.005 0.000 0.280 55 N C 0.317 175.911 175.510 0.139 0.000 1.002 55 N CA -0.364 52.779 53.050 0.154 0.000 0.907 55 N CB 1.603 40.165 38.487 0.125 0.000 1.161 55 N HN 0.404 nan 8.380 nan 0.000 0.488 56 V N 4.028 124.008 119.914 0.109 0.000 2.343 56 V HA -0.199 3.924 4.120 0.005 0.000 0.247 56 V C 2.243 178.400 176.094 0.106 0.000 1.051 56 V CA 1.631 63.987 62.300 0.093 0.000 1.036 56 V CB -0.513 31.350 31.823 0.067 0.000 0.654 56 V HN 0.715 nan 8.190 nan 0.000 0.451 57 R N -0.165 120.397 120.500 0.103 0.000 2.115 57 R HA -0.144 4.199 4.340 0.005 0.000 0.230 57 R C 2.004 178.400 176.300 0.160 0.000 1.111 57 R CA 1.449 57.626 56.100 0.128 0.000 0.976 57 R CB -0.466 29.897 30.300 0.105 0.000 0.870 57 R HN 0.530 nan 8.270 nan 0.000 0.445 58 D N 0.020 120.497 120.400 0.128 0.000 2.117 58 D HA -0.107 4.536 4.640 0.005 0.000 0.197 58 D C 1.910 178.266 176.300 0.094 0.000 0.987 58 D CA 1.522 55.588 54.000 0.109 0.000 0.829 58 D CB -0.518 40.345 40.800 0.106 0.000 0.961 58 D HN 0.344 nan 8.370 nan 0.000 0.460 59 G N -0.377 108.480 108.800 0.095 0.000 2.440 59 G HA2 -0.327 3.636 3.960 0.005 0.000 0.218 59 G HA3 -0.327 3.636 3.960 0.005 0.000 0.218 59 G C 1.637 176.588 174.900 0.086 0.000 1.154 59 G CA 0.832 45.970 45.100 0.063 0.000 0.767 59 G HN 0.351 nan 8.290 nan 0.000 0.552 60 Y N 1.732 122.043 120.300 0.019 0.000 2.181 60 Y HA -0.006 4.546 4.550 0.004 0.000 0.288 60 Y C 2.801 178.714 175.900 0.022 0.000 1.146 60 Y CA 1.530 59.642 58.100 0.019 0.000 1.164 60 Y CB -0.334 38.141 38.460 0.025 0.000 0.982 60 Y HN 0.148 nan 8.280 nan 0.000 0.515 61 G N 0.508 109.341 108.800 0.056 0.000 2.440 61 G HA2 -0.278 3.685 3.960 0.005 0.000 0.218 61 G HA3 -0.278 3.685 3.960 0.005 0.000 0.218 61 G C 1.649 176.501 174.900 -0.080 0.000 1.154 61 G CA 1.408 46.495 45.100 -0.020 0.000 0.767 61 G HN 0.500 nan 8.290 nan 0.000 0.552 62 I N 0.038 120.580 120.570 -0.048 0.000 2.226 62 I HA -0.144 4.029 4.170 0.005 0.000 0.245 62 I C 3.050 179.115 176.117 -0.087 0.000 1.100 62 I CA 0.930 62.199 61.300 -0.052 0.000 1.374 62 I CB -0.172 37.808 38.000 -0.033 0.000 1.057 62 I HN 0.078 nan 8.210 nan 0.000 0.413 63 R N -0.224 120.202 120.500 -0.123 0.000 2.081 63 R HA -0.165 4.177 4.340 0.005 0.000 0.235 63 R C 2.437 178.623 176.300 -0.190 0.000 1.131 63 R CA 1.728 57.742 56.100 -0.143 0.000 0.960 63 R CB -0.664 29.550 30.300 -0.144 0.000 0.856 63 R HN 0.428 nan 8.270 nan 0.000 0.436 64 C N 0.049 119.168 119.300 -0.302 0.000 2.429 64 C HA -0.079 4.383 4.460 0.005 0.000 0.277 64 C C 2.942 177.853 174.990 -0.132 0.000 1.262 64 C CA 0.778 59.639 59.018 -0.261 0.000 1.733 64 C CB -0.966 26.576 27.740 -0.331 0.000 2.010 64 C HN 0.597 nan 8.230 nan 0.000 0.483 65 A N 0.321 123.081 122.820 -0.100 0.000 1.877 65 A HA -0.120 4.203 4.320 0.005 0.000 0.216 65 A C 2.090 179.647 177.584 -0.044 0.000 1.186 65 A CA 1.502 53.506 52.037 -0.055 0.000 0.620 65 A CB -0.657 18.320 19.000 -0.038 0.000 0.822 65 A HN 0.608 nan 8.150 nan 0.000 0.443 66 L N -0.032 121.162 121.223 -0.048 0.000 2.131 66 L HA -0.132 4.211 4.340 0.005 0.000 0.210 66 L C 2.596 179.448 176.870 -0.031 0.000 1.092 66 L CA 1.669 56.491 54.840 -0.030 0.000 0.759 66 L CB -0.511 41.530 42.059 -0.030 0.000 0.903 66 L HN 0.655 nan 8.230 nan 0.000 0.435 67 T N -5.931 108.594 114.554 -0.048 0.000 3.107 67 T HA 0.071 4.424 4.350 0.005 0.000 0.249 67 T C 1.092 175.772 174.700 -0.032 0.000 1.096 67 T CA 0.182 62.258 62.100 -0.040 0.000 1.012 67 T CB 0.140 68.978 68.868 -0.050 0.000 0.977 67 T HN 0.085 nan 8.240 nan 0.000 0.527 68 S N 1.864 117.544 115.700 -0.033 0.000 2.624 68 S HA 0.304 4.777 4.470 0.005 0.000 0.246 68 S C -0.003 174.588 174.600 -0.016 0.000 1.072 68 S CA -0.376 57.809 58.200 -0.024 0.000 1.045 68 S CB -0.235 62.948 63.200 -0.028 0.000 0.851 68 S HN 0.527 nan 8.310 nan 0.000 0.480 69 D N 1.307 121.699 120.400 -0.012 0.000 2.870 69 D HA -0.178 4.465 4.640 0.005 0.000 0.228 69 D C -0.682 175.615 176.300 -0.005 0.000 1.147 69 D CA 0.635 54.632 54.000 -0.006 0.000 0.757 69 D CB -1.519 39.277 40.800 -0.005 0.000 1.091 69 D HN 0.545 nan 8.370 nan 0.000 0.429 70 I N 0.756 121.322 120.570 -0.007 0.000 2.382 70 I HA 0.253 4.426 4.170 0.005 0.000 0.285 70 I C 0.580 176.699 176.117 0.003 0.000 1.007 70 I CA -1.030 60.268 61.300 -0.004 0.000 1.142 70 I CB 1.546 39.541 38.000 -0.008 0.000 1.289 70 I HN -0.073 nan 8.210 nan 0.000 0.453 71 E N 5.344 125.549 120.200 0.009 0.000 2.383 71 E HA 0.348 4.701 4.350 0.005 0.000 0.264 71 E C -1.178 175.439 176.600 0.029 0.000 1.050 71 E CA -0.035 56.383 56.400 0.030 0.000 0.896 71 E CB 1.129 30.834 29.700 0.008 0.000 0.982 71 E HN 0.301 nan 8.360 nan 0.000 0.424 72 V N 2.579 122.530 119.914 0.062 0.000 2.656 72 V HA 0.826 4.948 4.120 0.005 0.000 0.307 72 V C -0.356 175.795 176.094 0.096 0.000 1.051 72 V CA -0.417 61.911 62.300 0.048 0.000 0.893 72 V CB 1.381 33.217 31.823 0.021 0.000 0.999 72 V HN 0.817 nan 8.190 nan 0.000 0.426 73 A N 5.089 127.955 122.820 0.076 0.000 2.469 73 A HA 0.972 5.294 4.320 0.005 0.000 0.299 73 A C -1.221 176.415 177.584 0.086 0.000 1.098 73 A CA -0.611 51.506 52.037 0.134 0.000 0.737 73 A CB 1.605 20.701 19.000 0.161 0.000 1.312 73 A HN 0.720 nan 8.150 nan 0.000 0.414 74 I N 1.115 121.762 120.570 0.129 0.000 2.582 74 I HA 0.440 4.613 4.170 0.005 0.000 0.292 74 I C -1.172 175.051 176.117 0.175 0.000 1.066 74 I CA -0.367 60.991 61.300 0.098 0.000 1.053 74 I CB 2.054 40.097 38.000 0.072 0.000 1.241 74 I HN 0.493 nan 8.210 nan 0.000 0.421 75 I N 4.660 125.314 120.570 0.141 0.000 2.418 75 I HA 0.422 4.595 4.170 0.005 0.000 0.287 75 I C -0.321 175.880 176.117 0.141 0.000 1.008 75 I CA -0.228 61.177 61.300 0.176 0.000 1.104 75 I CB 2.135 40.221 38.000 0.143 0.000 1.264 75 I HN 0.446 nan 8.210 nan 0.000 0.438 76 T N 3.401 118.042 114.554 0.145 0.000 2.907 76 T HA 0.400 4.752 4.350 0.005 0.000 0.292 76 T C 0.832 175.593 174.700 0.102 0.000 1.043 76 T CA -0.409 61.760 62.100 0.115 0.000 1.003 76 T CB 1.893 70.827 68.868 0.111 0.000 1.084 76 T HN 0.802 nan 8.240 nan 0.000 0.483 77 G N 1.224 110.073 108.800 0.082 0.000 3.042 77 G HA2 0.201 4.163 3.960 0.005 0.000 0.212 77 G HA3 0.201 4.163 3.960 0.005 0.000 0.212 77 G C 0.430 175.366 174.900 0.059 0.000 1.166 77 G CA 0.046 45.186 45.100 0.067 0.000 0.767 77 G HN 0.555 nan 8.290 nan 0.000 0.546 78 R N 0.049 120.587 120.500 0.062 0.000 2.523 78 R HA 0.270 4.613 4.340 0.005 0.000 0.278 78 R C -0.891 175.442 176.300 0.056 0.000 1.150 78 R CA -0.762 55.370 56.100 0.053 0.000 0.987 78 R CB 1.086 31.412 30.300 0.044 0.000 1.232 78 R HN 0.027 nan 8.270 nan 0.000 0.424 79 K N 2.861 123.290 120.400 0.049 0.000 2.484 79 K HA 0.296 4.619 4.320 0.005 0.000 0.280 79 K C -1.292 175.335 176.600 0.046 0.000 1.013 79 K CA 0.582 56.896 56.287 0.045 0.000 1.029 79 K CB 0.709 33.230 32.500 0.034 0.000 0.902 79 K HN 0.614 nan 8.250 nan 0.000 0.481 80 A N 4.297 127.149 122.820 0.052 0.000 2.437 80 A HA 0.190 4.512 4.320 0.005 0.000 0.293 80 A C 0.344 177.962 177.584 0.057 0.000 1.038 80 A CA -0.821 51.251 52.037 0.057 0.000 0.708 80 A CB 1.425 20.469 19.000 0.074 0.000 1.251 80 A HN 0.964 nan 8.150 nan 0.000 0.409 81 K N 1.804 122.233 120.400 0.047 0.000 2.152 81 K HA -0.194 4.129 4.320 0.005 0.000 0.206 81 K C 1.624 178.258 176.600 0.056 0.000 1.048 81 K CA 2.303 58.614 56.287 0.040 0.000 0.933 81 K CB -0.515 32.004 32.500 0.032 0.000 0.721 81 K HN 0.836 nan 8.250 nan 0.000 0.447 82 L N -1.184 120.090 121.223 0.086 0.000 2.131 82 L HA -0.067 4.276 4.340 0.005 0.000 0.210 82 L C 1.885 178.851 176.870 0.161 0.000 1.092 82 L CA 1.194 56.113 54.840 0.131 0.000 0.759 82 L CB -0.718 41.441 42.059 0.166 0.000 0.903 82 L HN -0.131 nan 8.230 nan 0.000 0.435 83 V N 0.265 120.270 119.914 0.152 0.000 2.379 83 V HA -0.159 3.964 4.120 0.005 0.000 0.245 83 V C 2.644 178.753 176.094 0.023 0.000 1.044 83 V CA 1.817 64.195 62.300 0.130 0.000 1.036 83 V CB -0.655 31.256 31.823 0.146 0.000 0.664 83 V HN 0.498 nan 8.190 nan 0.000 0.453 84 E N 0.189 120.403 120.200 0.024 0.000 2.085 84 E HA -0.262 4.091 4.350 0.005 0.000 0.194 84 E C 1.952 178.534 176.600 -0.029 0.000 0.994 84 E CA 1.644 58.039 56.400 -0.008 0.000 0.801 84 E CB -0.210 29.489 29.700 -0.002 0.000 0.743 84 E HN 0.579 nan 8.360 nan 0.000 0.453 85 D N 0.057 120.448 120.400 -0.015 0.000 2.117 85 D HA -0.145 4.498 4.640 0.005 0.000 0.197 85 D C 1.970 178.223 176.300 -0.078 0.000 0.987 85 D CA 0.874 54.857 54.000 -0.028 0.000 0.829 85 D CB -0.150 40.652 40.800 0.003 0.000 0.961 85 D HN -0.058 nan 8.370 nan 0.000 0.460 86 R N 0.639 121.055 120.500 -0.139 0.000 2.081 86 R HA -0.055 4.288 4.340 0.005 0.000 0.235 86 R C 2.175 178.331 176.300 -0.240 0.000 1.131 86 R CA 1.219 57.131 56.100 -0.314 0.000 0.960 86 R CB -1.045 28.779 30.300 -0.794 0.000 0.856 86 R HN 0.179 nan 8.270 nan 0.000 0.436 87 C N -0.254 118.945 119.300 -0.170 0.000 2.429 87 C HA 0.040 4.503 4.460 0.005 0.000 0.277 87 C C 2.758 177.693 174.990 -0.092 0.000 1.262 87 C CA 0.792 59.740 59.018 -0.117 0.000 1.733 87 C CB -1.251 26.443 27.740 -0.076 0.000 2.010 87 C HN 0.665 nan 8.230 nan 0.000 0.483 88 A N 0.128 122.900 122.820 -0.079 0.000 1.902 88 A HA -0.182 4.141 4.320 0.005 0.000 0.217 88 A C 2.187 179.735 177.584 -0.060 0.000 1.181 88 A CA 2.497 54.497 52.037 -0.063 0.000 0.623 88 A CB -1.135 17.835 19.000 -0.050 0.000 0.818 88 A HN 0.558 nan 8.150 nan 0.000 0.443 89 T N 0.355 114.868 114.554 -0.069 0.000 2.720 89 T HA -0.084 4.268 4.350 0.005 0.000 0.268 89 T C 1.602 176.269 174.700 -0.056 0.000 1.037 89 T CA 1.553 63.618 62.100 -0.058 0.000 1.144 89 T CB -0.302 68.526 68.868 -0.066 0.000 0.864 89 T HN 0.376 nan 8.240 nan 0.000 0.444 90 L N -0.124 121.054 121.223 -0.076 0.000 2.509 90 L HA 0.276 4.619 4.340 0.005 0.000 0.222 90 L C 1.887 178.725 176.870 -0.054 0.000 1.123 90 L CA 0.389 55.190 54.840 -0.066 0.000 0.856 90 L CB -0.257 41.751 42.059 -0.086 0.000 0.985 90 L HN 0.493 nan 8.230 nan 0.000 0.456 91 G N 1.129 109.896 108.800 -0.055 0.000 2.136 91 G HA2 -0.271 3.692 3.960 0.005 0.000 0.242 91 G HA3 -0.271 3.692 3.960 0.005 0.000 0.242 91 G C 0.166 175.038 174.900 -0.048 0.000 0.989 91 G CA -0.294 44.776 45.100 -0.049 0.000 0.682 91 G HN 0.275 nan 8.290 nan 0.000 0.522 92 I N 1.778 122.317 120.570 -0.051 0.000 2.396 92 I HA 0.288 4.461 4.170 0.005 0.000 0.289 92 I C 1.770 177.846 176.117 -0.069 0.000 1.056 92 I CA 0.650 61.929 61.300 -0.035 0.000 1.365 92 I CB 1.215 39.199 38.000 -0.027 0.000 1.407 92 I HN 0.275 nan 8.210 nan 0.000 0.509 93 T N 0.257 114.742 114.554 -0.116 0.000 3.001 93 T HA 0.124 4.477 4.350 0.005 0.000 0.251 93 T C 0.500 174.987 174.700 -0.356 0.000 1.040 93 T CA 0.055 62.006 62.100 -0.248 0.000 0.985 93 T CB -0.199 68.474 68.868 -0.325 0.000 1.011 93 T HN 0.497 nan 8.240 nan 0.000 0.509 94 H N 1.186 120.244 119.070 -0.020 0.000 2.787 94 H HA 0.632 5.191 4.556 0.004 0.000 0.275 94 H C -1.080 174.262 175.328 0.024 0.000 1.183 94 H CA -0.719 55.327 56.048 -0.003 0.000 1.290 94 H CB 0.745 30.556 29.762 0.083 0.000 1.438 94 H HN 0.112 nan 8.280 nan 0.000 0.487 95 L N 4.173 125.391 121.223 -0.008 0.000 2.406 95 L HA 0.355 4.698 4.340 0.005 0.000 0.270 95 L C -1.826 174.998 176.870 -0.077 0.000 0.982 95 L CA -0.736 54.119 54.840 0.026 0.000 0.843 95 L CB 0.366 42.416 42.059 -0.014 0.000 1.225 95 L HN 0.400 nan 8.230 nan 0.000 0.412 96 Y N 3.651 123.990 120.300 0.065 0.000 2.328 96 Y HA 0.644 5.196 4.550 0.004 0.000 0.337 96 Y C 0.174 176.107 175.900 0.055 0.000 1.008 96 Y CA -0.245 57.892 58.100 0.060 0.000 1.129 96 Y CB 1.499 40.003 38.460 0.073 0.000 1.185 96 Y HN 0.538 nan 8.280 nan 0.000 0.476 97 Q N 0.655 120.547 119.800 0.153 0.000 2.399 97 Q HA 0.544 4.886 4.340 0.005 0.000 0.276 97 Q C 0.379 176.439 176.000 0.101 0.000 1.098 97 Q CA -0.664 55.205 55.803 0.111 0.000 0.827 97 Q CB 2.269 31.046 28.738 0.066 0.000 1.386 97 Q HN 0.952 nan 8.270 nan 0.000 0.443 98 G N 0.990 109.840 108.800 0.083 0.000 2.198 98 G HA2 -0.263 3.699 3.960 0.005 0.000 0.260 98 G HA3 -0.263 3.699 3.960 0.005 0.000 0.260 98 G C 0.582 175.525 174.900 0.072 0.000 1.025 98 G CA 0.276 45.416 45.100 0.067 0.000 0.769 98 G HN 0.483 nan 8.290 nan 0.000 0.507 99 Q N 0.140 119.992 119.800 0.086 0.000 2.089 99 Q HA 0.104 4.447 4.340 0.005 0.000 0.195 99 Q C 1.918 177.953 176.000 0.057 0.000 0.963 99 Q CA 0.965 56.818 55.803 0.084 0.000 0.834 99 Q CB -0.414 28.384 28.738 0.101 0.000 0.906 99 Q HN 0.596 nan 8.270 nan 0.000 0.452 100 S N 2.786 118.518 115.700 0.052 0.000 2.537 100 S HA 0.035 4.507 4.470 0.005 0.000 0.280 100 S C 0.407 175.022 174.600 0.026 0.000 1.335 100 S CA 0.253 58.477 58.200 0.041 0.000 1.025 100 S CB -0.036 63.192 63.200 0.046 0.000 0.836 100 S HN 0.522 nan 8.310 nan 0.000 0.523 101 N N 0.507 119.216 118.700 0.017 0.000 4.189 101 N HA -0.149 4.593 4.740 0.005 0.000 0.314 101 N C -0.448 175.068 175.510 0.010 0.000 2.217 101 N CA 0.474 53.529 53.050 0.007 0.000 2.805 101 N CB -0.605 37.880 38.487 -0.004 0.000 0.341 101 N HN 0.703 nan 8.380 nan 0.000 0.596 102 K N 3.519 123.911 120.400 -0.014 0.000 2.399 102 K HA 0.245 4.567 4.320 0.005 0.000 0.196 102 K C 1.520 178.114 176.600 -0.011 0.000 1.103 102 K CA 0.062 56.344 56.287 -0.008 0.000 0.986 102 K CB 0.462 32.955 32.500 -0.012 0.000 0.952 102 K HN 0.459 nan 8.250 nan 0.000 0.541 103 L N 1.346 122.552 121.223 -0.027 0.000 2.083 103 L HA -0.159 4.184 4.340 0.005 0.000 0.209 103 L C 2.164 179.072 176.870 0.064 0.000 1.083 103 L CA 0.857 55.715 54.840 0.032 0.000 0.752 103 L CB -0.348 41.706 42.059 -0.008 0.000 0.899 103 L HN 0.110 nan 8.230 nan 0.000 0.433 104 I N 0.200 120.776 120.570 0.011 0.000 2.179 104 I HA -0.246 3.927 4.170 0.005 0.000 0.242 104 I C 2.831 178.907 176.117 -0.068 0.000 1.088 104 I CA 1.685 62.980 61.300 -0.009 0.000 1.357 104 I CB -1.579 36.423 38.000 0.004 0.000 1.051 104 I HN 0.174 nan 8.210 nan 0.000 0.409 105 A N 0.528 123.265 122.820 -0.138 0.000 1.898 105 A HA -0.240 4.083 4.320 0.005 0.000 0.216 105 A C 2.366 179.692 177.584 -0.430 0.000 1.181 105 A CA 1.257 53.004 52.037 -0.483 0.000 0.620 105 A CB -1.113 17.538 19.000 -0.581 0.000 0.819 105 A HN 0.400 nan 8.150 nan 0.000 0.442 106 F N 1.329 121.104 119.950 -0.293 0.000 2.069 106 F HA -0.231 4.300 4.527 0.006 0.000 0.298 106 F C 2.547 178.254 175.800 -0.156 0.000 1.113 106 F CA 2.107 59.992 58.000 -0.192 0.000 1.214 106 F CB -0.189 38.736 39.000 -0.126 0.000 0.978 106 F HN 0.217 nan 8.300 nan 0.000 0.474 107 S N -0.180 115.390 115.700 -0.217 0.000 2.359 107 S HA -0.276 4.197 4.470 0.005 0.000 0.224 107 S C 1.582 176.040 174.600 -0.236 0.000 1.035 107 S CA 1.680 59.712 58.200 -0.281 0.000 1.018 107 S CB -0.639 62.502 63.200 -0.099 0.000 0.876 107 S HN 0.598 nan 8.310 nan 0.000 0.448 108 D N 0.830 121.132 120.400 -0.163 0.000 2.117 108 D HA -0.092 4.550 4.640 0.005 0.000 0.197 108 D C 1.887 178.156 176.300 -0.053 0.000 0.987 108 D CA 0.638 54.597 54.000 -0.068 0.000 0.829 108 D CB -0.236 40.584 40.800 0.033 0.000 0.961 108 D HN 0.171 nan 8.370 nan 0.000 0.460 109 L N 0.259 121.399 121.223 -0.138 0.000 2.046 109 L HA -0.089 4.254 4.340 0.005 0.000 0.208 109 L C 2.063 178.833 176.870 -0.166 0.000 1.077 109 L CA 1.499 56.292 54.840 -0.078 0.000 0.747 109 L CB -0.503 41.480 42.059 -0.127 0.000 0.896 109 L HN 0.218 nan 8.230 nan 0.000 0.432 110 L N -0.593 120.451 121.223 -0.299 0.000 2.093 110 L HA -0.161 4.182 4.340 0.005 0.000 0.208 110 L C 2.902 179.662 176.870 -0.183 0.000 1.085 110 L CA 1.719 56.380 54.840 -0.299 0.000 0.755 110 L CB -1.521 40.242 42.059 -0.493 0.000 0.904 110 L HN 0.488 nan 8.230 nan 0.000 0.435 111 E N 1.064 121.173 120.200 -0.152 0.000 2.051 111 E HA -0.255 4.097 4.350 0.005 0.000 0.192 111 E C 2.431 178.999 176.600 -0.053 0.000 0.991 111 E CA 1.951 58.298 56.400 -0.088 0.000 0.799 111 E CB -0.796 28.864 29.700 -0.066 0.000 0.748 111 E HN 0.534 nan 8.360 nan 0.000 0.449 112 K N 0.294 120.675 120.400 -0.031 0.000 2.147 112 K HA 0.207 4.530 4.320 0.005 0.000 0.205 112 K C 2.212 178.804 176.600 -0.013 0.000 1.049 112 K CA 1.442 57.731 56.287 0.004 0.000 0.936 112 K CB -0.561 31.975 32.500 0.060 0.000 0.722 112 K HN 0.445 nan 8.250 nan 0.000 0.446 113 L N -1.251 119.938 121.223 -0.058 0.000 2.585 113 L HA 0.339 4.682 4.340 0.005 0.000 0.226 113 L C 1.363 178.199 176.870 -0.058 0.000 1.113 113 L CA 0.365 55.164 54.840 -0.068 0.000 0.876 113 L CB 0.097 42.076 42.059 -0.133 0.000 1.072 113 L HN 0.456 nan 8.230 nan 0.000 0.468 114 A N 1.149 123.931 122.820 -0.063 0.000 2.739 114 A HA -0.212 4.110 4.320 0.005 0.000 0.296 114 A C 0.019 177.568 177.584 -0.058 0.000 1.488 114 A CA 0.685 52.688 52.037 -0.055 0.000 0.746 114 A CB -2.416 16.563 19.000 -0.035 0.000 1.047 114 A HN 0.370 nan 8.150 nan 0.000 0.477 115 I N -0.108 120.414 120.570 -0.080 0.000 2.406 115 I HA 0.573 4.746 4.170 0.005 0.000 0.290 115 I C 0.792 176.860 176.117 -0.082 0.000 0.999 115 I CA -0.229 61.029 61.300 -0.071 0.000 1.124 115 I CB 1.939 39.895 38.000 -0.073 0.000 1.289 115 I HN 0.585 nan 8.210 nan 0.000 0.441 116 A N 8.571 131.360 122.820 -0.053 0.000 2.407 116 A HA 0.384 4.707 4.320 0.005 0.000 0.248 116 A C -1.515 176.057 177.584 -0.019 0.000 1.082 116 A CA -1.082 50.929 52.037 -0.043 0.000 0.785 116 A CB -0.176 18.811 19.000 -0.022 0.000 1.020 116 A HN 0.587 nan 8.150 nan 0.000 0.489 117 P HA -0.226 nan 4.420 nan 0.000 0.218 117 P C 1.047 178.399 177.300 0.087 0.000 1.148 117 P CA 1.624 64.787 63.100 0.105 0.000 0.822 117 P CB 0.014 31.807 31.700 0.155 0.000 0.784 118 E N -0.141 120.086 120.200 0.044 0.000 2.333 118 E HA -0.153 4.200 4.350 0.005 0.000 0.198 118 E C 0.817 177.437 176.600 0.032 0.000 1.007 118 E CA 0.900 57.320 56.400 0.033 0.000 0.845 118 E CB -1.032 28.680 29.700 0.019 0.000 0.766 118 E HN 0.282 nan 8.360 nan 0.000 0.507 119 N N 0.963 119.680 118.700 0.029 0.000 2.268 119 N HA 0.106 4.849 4.740 0.005 0.000 0.204 119 N C -0.495 175.037 175.510 0.036 0.000 1.124 119 N CA 0.072 53.136 53.050 0.022 0.000 0.838 119 N CB 1.212 39.703 38.487 0.005 0.000 0.994 119 N HN -0.008 nan 8.380 nan 0.000 0.489 120 V N 0.608 120.563 119.914 0.068 0.000 2.581 120 V HA 0.725 4.848 4.120 0.005 0.000 0.303 120 V C 0.009 176.163 176.094 0.100 0.000 1.041 120 V CA -1.126 61.237 62.300 0.104 0.000 0.907 120 V CB 1.721 33.668 31.823 0.208 0.000 0.994 120 V HN 0.100 nan 8.190 nan 0.000 0.442 121 A N 3.762 126.639 122.820 0.094 0.000 2.340 121 A HA 0.865 5.188 4.320 0.005 0.000 0.331 121 A C -1.539 176.130 177.584 0.142 0.000 1.140 121 A CA -0.575 51.521 52.037 0.098 0.000 0.801 121 A CB 1.268 20.304 19.000 0.061 0.000 1.234 121 A HN 0.920 nan 8.150 nan 0.000 0.469 122 Y N 1.173 121.478 120.300 0.008 0.000 2.421 122 Y HA 0.539 5.091 4.550 0.004 0.000 0.339 122 Y C -1.262 174.653 175.900 0.024 0.000 0.996 122 Y CA -0.696 57.403 58.100 -0.003 0.000 1.046 122 Y CB 2.070 40.485 38.460 -0.075 0.000 1.226 122 Y HN 0.501 nan 8.280 nan 0.000 0.445 123 V N 5.832 125.699 119.914 -0.077 0.000 2.357 123 V HA 0.805 4.928 4.120 0.005 0.000 0.284 123 V C 0.149 176.289 176.094 0.077 0.000 1.018 123 V CA -0.157 62.176 62.300 0.055 0.000 0.841 123 V CB 0.956 32.775 31.823 -0.008 0.000 0.991 123 V HN 0.940 nan 8.190 nan 0.000 0.437 124 G N 2.394 111.355 108.800 0.268 0.000 2.658 124 G HA2 0.653 4.616 3.960 0.005 0.000 0.292 124 G HA3 0.653 4.616 3.960 0.005 0.000 0.292 124 G C -0.293 174.710 174.900 0.171 0.000 1.320 124 G CA -0.073 45.205 45.100 0.297 0.000 0.933 124 G HN 0.635 nan 8.290 nan 0.000 0.476 125 D N -1.448 119.039 120.400 0.145 0.000 2.525 125 D HA 0.151 4.794 4.640 0.005 0.000 0.231 125 D C -0.572 175.796 176.300 0.112 0.000 1.216 125 D CA 0.072 54.136 54.000 0.106 0.000 0.813 125 D CB 1.099 41.945 40.800 0.077 0.000 1.108 125 D HN 0.238 nan 8.370 nan 0.000 0.524 126 D N -0.325 120.141 120.400 0.110 0.000 2.610 126 D HA 0.319 4.961 4.640 0.005 0.000 0.271 126 D C 1.296 177.621 176.300 0.042 0.000 1.174 126 D CA -0.672 53.368 54.000 0.067 0.000 0.949 126 D CB 1.736 42.561 40.800 0.042 0.000 1.430 126 D HN -0.168 nan 8.370 nan 0.000 0.467 127 L N 1.038 122.234 121.223 -0.044 0.000 2.131 127 L HA -0.087 4.255 4.340 0.005 0.000 0.210 127 L C 2.295 179.187 176.870 0.037 0.000 1.092 127 L CA 0.913 55.740 54.840 -0.021 0.000 0.759 127 L CB -0.542 41.447 42.059 -0.117 0.000 0.903 127 L HN 0.535 nan 8.230 nan 0.000 0.435 128 I N -2.974 117.604 120.570 0.013 0.000 2.700 128 I HA -0.217 3.956 4.170 0.005 0.000 0.261 128 I C 1.362 177.479 176.117 0.001 0.000 1.219 128 I CA 1.361 62.668 61.300 0.012 0.000 1.463 128 I CB -0.482 37.526 38.000 0.014 0.000 1.092 128 I HN 0.191 nan 8.210 nan 0.000 0.452 129 D N 0.410 120.828 120.400 0.029 0.000 2.323 129 D HA -0.118 4.525 4.640 0.005 0.000 0.209 129 D C 1.701 177.883 176.300 -0.196 0.000 0.973 129 D CA 0.580 54.541 54.000 -0.064 0.000 0.874 129 D CB -0.231 40.646 40.800 0.129 0.000 0.930 129 D HN 0.675 nan 8.370 nan 0.000 0.521 130 W N 2.099 123.278 121.300 -0.202 0.000 2.381 130 W HA -0.087 4.575 4.660 0.005 0.000 0.301 130 W C -1.267 175.107 176.519 -0.241 0.000 1.205 130 W CA 0.777 58.003 57.345 -0.199 0.000 1.285 130 W CB -0.899 28.488 29.460 -0.123 0.000 1.133 130 W HN -0.008 nan 8.180 nan 0.000 0.521 131 P HA -0.217 nan 4.420 nan 0.000 0.216 131 P C 1.793 178.700 177.300 -0.655 0.000 1.153 131 P CA 2.105 64.913 63.100 -0.487 0.000 0.858 131 P CB -0.222 31.329 31.700 -0.248 0.000 0.789 132 V N -1.514 117.970 119.914 -0.717 0.000 2.407 132 V HA -0.182 3.941 4.120 0.005 0.000 0.245 132 V C 2.358 177.848 176.094 -1.007 0.000 1.041 132 V CA 1.599 63.326 62.300 -0.955 0.000 1.040 132 V CB -1.057 30.157 31.823 -1.015 0.000 0.671 132 V HN 0.078 nan 8.190 nan 0.000 0.455 133 M N -0.215 118.783 119.600 -1.004 0.000 2.149 133 M HA -0.257 4.226 4.480 0.005 0.000 0.261 133 M C 2.199 177.940 176.300 -0.932 0.000 1.064 133 M CA 1.989 56.822 55.300 -0.778 0.000 1.102 133 M CB -0.470 31.873 32.600 -0.429 0.000 1.369 133 M HN 0.384 nan 8.290 nan 0.000 0.408 134 E N 0.633 119.956 120.200 -1.462 0.000 2.204 134 E HA -0.200 4.153 4.350 0.005 0.000 0.195 134 E C 1.510 177.782 176.600 -0.547 0.000 0.990 134 E CA 1.128 56.802 56.400 -1.211 0.000 0.821 134 E CB 0.185 29.175 29.700 -1.184 0.000 0.750 134 E HN 0.478 nan 8.360 nan 0.000 0.477 135 K N 0.187 120.280 120.400 -0.512 0.000 2.356 135 K HA 0.061 4.384 4.320 0.005 0.000 0.195 135 K C 0.784 177.299 176.600 -0.141 0.000 1.037 135 K CA 0.348 56.471 56.287 -0.272 0.000 1.014 135 K CB 0.920 33.276 32.500 -0.241 0.000 0.815 135 K HN 0.051 nan 8.250 nan 0.000 0.507 136 V N -2.211 117.585 119.914 -0.197 0.000 3.170 136 V HA 0.382 4.505 4.120 0.005 0.000 0.309 136 V C 1.360 177.450 176.094 -0.007 0.000 1.071 136 V CA -0.269 62.007 62.300 -0.040 0.000 1.063 136 V CB 1.136 32.940 31.823 -0.032 0.000 1.123 136 V HN 0.148 nan 8.190 nan 0.000 0.464 137 G N 0.669 109.491 108.800 0.036 0.000 2.408 137 G HA2 0.021 3.984 3.960 0.005 0.000 0.217 137 G HA3 0.021 3.984 3.960 0.005 0.000 0.217 137 G C 0.334 175.258 174.900 0.039 0.000 1.150 137 G CA 1.097 46.217 45.100 0.034 0.000 0.776 137 G HN 0.792 nan 8.290 nan 0.000 0.542 138 L N 1.777 123.030 121.223 0.051 0.000 2.427 138 L HA 0.531 4.874 4.340 0.005 0.000 0.264 138 L C -0.117 176.811 176.870 0.097 0.000 0.989 138 L CA -0.920 53.961 54.840 0.068 0.000 0.865 138 L CB 1.737 43.827 42.059 0.052 0.000 1.209 138 L HN 0.061 nan 8.230 nan 0.000 0.430 139 S N 3.619 119.387 115.700 0.114 0.000 2.525 139 S HA 0.864 5.337 4.470 0.005 0.000 0.278 139 S C -0.409 174.312 174.600 0.202 0.000 1.234 139 S CA -0.664 57.629 58.200 0.154 0.000 1.058 139 S CB 1.711 65.009 63.200 0.162 0.000 0.983 139 S HN 0.381 nan 8.310 nan 0.000 0.495 140 V N 1.892 121.936 119.914 0.217 0.000 2.531 140 V HA 0.765 4.888 4.120 0.005 0.000 0.301 140 V C 0.093 176.286 176.094 0.165 0.000 1.034 140 V CA -0.768 61.653 62.300 0.200 0.000 0.865 140 V CB 1.431 33.377 31.823 0.206 0.000 0.995 140 V HN 1.198 nan 8.190 nan 0.000 0.424 141 A N 4.227 127.105 122.820 0.096 0.000 2.292 141 A HA 0.827 5.150 4.320 0.005 0.000 0.319 141 A C -0.024 177.560 177.584 0.000 0.000 1.206 141 A CA -0.530 51.545 52.037 0.063 0.000 0.835 141 A CB 1.369 20.389 19.000 0.033 0.000 1.164 141 A HN 1.415 nan 8.150 nan 0.000 0.505 142 V N 0.559 120.483 119.914 0.016 0.000 3.096 142 V HA 0.466 4.589 4.120 0.005 0.000 0.306 142 V C 1.438 177.506 176.094 -0.043 0.000 1.088 142 V CA 0.342 62.632 62.300 -0.016 0.000 1.129 142 V CB 0.206 32.033 31.823 0.008 0.000 1.014 142 V HN 1.431 nan 8.190 nan 0.000 0.486 143 A N 2.185 124.968 122.820 -0.061 0.000 1.948 143 A HA -0.156 4.167 4.320 0.005 0.000 0.220 143 A C 1.454 179.010 177.584 -0.047 0.000 1.177 143 A CA 1.895 53.892 52.037 -0.067 0.000 0.636 143 A CB -0.792 18.175 19.000 -0.056 0.000 0.815 143 A HN 1.208 nan 8.150 nan 0.000 0.449 144 D N -0.893 119.489 120.400 -0.030 0.000 2.643 144 D HA 0.504 5.146 4.640 0.005 0.000 0.244 144 D C 0.356 176.646 176.300 -0.017 0.000 1.257 144 D CA 0.267 54.251 54.000 -0.028 0.000 0.831 144 D CB -0.637 40.150 40.800 -0.021 0.000 1.043 144 D HN 0.369 nan 8.370 nan 0.000 0.488 145 A N 0.472 123.287 122.820 -0.007 0.000 2.366 145 A HA 0.099 4.421 4.320 0.005 0.000 0.250 145 A C 0.480 178.078 177.584 0.023 0.000 1.099 145 A CA -0.347 51.707 52.037 0.028 0.000 0.794 145 A CB -0.060 18.963 19.000 0.039 0.000 1.056 145 A HN 0.519 nan 8.150 nan 0.000 0.499 146 H N 0.742 119.804 119.070 -0.013 0.000 3.064 146 H HA 0.004 4.565 4.556 0.008 0.000 0.329 146 H C -1.631 173.673 175.328 -0.040 0.000 1.020 146 H CA -0.608 55.426 56.048 -0.023 0.000 1.402 146 H CB 0.731 30.482 29.762 -0.018 0.000 1.379 146 H HN 0.221 nan 8.280 nan 0.000 0.594 147 P HA -0.138 nan 4.420 nan 0.000 0.218 147 P C 1.658 178.944 177.300 -0.024 0.000 1.148 147 P CA 1.072 64.065 63.100 -0.178 0.000 0.822 147 P CB 0.174 31.727 31.700 -0.245 0.000 0.784 148 L N -2.063 119.274 121.223 0.190 0.000 2.291 148 L HA -0.079 4.264 4.340 0.005 0.000 0.214 148 L C 2.172 179.020 176.870 -0.038 0.000 1.120 148 L CA 0.523 55.417 54.840 0.090 0.000 0.799 148 L CB -0.575 41.553 42.059 0.115 0.000 0.925 148 L HN 0.013 nan 8.230 nan 0.000 0.446 149 L N -0.195 121.037 121.223 0.016 0.000 2.162 149 L HA -0.057 4.286 4.340 0.005 0.000 0.205 149 L C 2.250 179.057 176.870 -0.106 0.000 1.086 149 L CA 1.354 56.148 54.840 -0.076 0.000 0.778 149 L CB -0.128 41.949 42.059 0.031 0.000 0.928 149 L HN 0.050 nan 8.230 nan 0.000 0.446 150 I N 0.551 121.084 120.570 -0.061 0.000 2.113 150 I HA -0.264 3.909 4.170 0.005 0.000 0.242 150 I C -0.420 175.641 176.117 -0.093 0.000 1.064 150 I CA 1.579 62.838 61.300 -0.067 0.000 1.320 150 I CB -1.512 36.450 38.000 -0.064 0.000 1.028 150 I HN 0.290 nan 8.210 nan 0.000 0.406 151 P HA -0.063 nan 4.420 nan 0.000 0.230 151 P C 1.110 178.317 177.300 -0.155 0.000 1.158 151 P CA 1.077 64.108 63.100 -0.115 0.000 0.769 151 P CB -0.082 31.552 31.700 -0.111 0.000 0.807 152 R N -0.477 119.861 120.500 -0.269 0.000 2.200 152 R HA 0.245 4.587 4.340 0.005 0.000 0.208 152 R C 1.065 177.290 176.300 -0.125 0.000 1.033 152 R CA 0.182 56.013 56.100 -0.448 0.000 1.000 152 R CB -0.273 29.283 30.300 -1.240 0.000 0.906 152 R HN 0.119 nan 8.270 nan 0.000 0.462 153 A N 1.322 124.141 122.820 -0.001 0.000 2.322 153 A HA 0.095 4.418 4.320 0.005 0.000 0.269 153 A C 0.242 177.909 177.584 0.139 0.000 1.094 153 A CA -0.568 51.567 52.037 0.163 0.000 0.807 153 A CB 0.498 19.578 19.000 0.133 0.000 1.047 153 A HN 0.024 nan 8.150 nan 0.000 0.487 154 D N -0.799 119.708 120.400 0.179 0.000 2.117 154 D HA -0.077 4.565 4.640 0.005 0.000 0.197 154 D C -0.224 176.199 176.300 0.205 0.000 0.987 154 D CA 2.101 56.198 54.000 0.162 0.000 0.829 154 D CB -0.023 40.868 40.800 0.150 0.000 0.961 154 D HN 0.528 nan 8.370 nan 0.000 0.460 155 Y N 0.138 120.471 120.300 0.054 0.000 2.457 155 Y HA 0.387 4.941 4.550 0.008 0.000 0.343 155 Y C -1.279 174.639 175.900 0.030 0.000 0.994 155 Y CA -1.039 57.081 58.100 0.034 0.000 1.031 155 Y CB 1.637 40.114 38.460 0.027 0.000 1.246 155 Y HN -0.394 nan 8.280 nan 0.000 0.449 156 V N 5.572 125.141 119.914 -0.576 0.000 2.370 156 V HA 0.329 4.452 4.120 0.005 0.000 0.283 156 V C 0.088 175.670 176.094 -0.853 0.000 1.023 156 V CA -0.614 61.393 62.300 -0.488 0.000 0.857 156 V CB 1.446 33.109 31.823 -0.266 0.000 0.985 156 V HN 0.905 nan 8.190 nan 0.000 0.443 157 T N 2.659 116.894 114.554 -0.531 0.000 2.900 157 T HA 0.197 4.550 4.350 0.005 0.000 0.307 157 T C 1.062 175.606 174.700 -0.261 0.000 1.065 157 T CA -0.227 61.635 62.100 -0.397 0.000 1.105 157 T CB 0.954 69.738 68.868 -0.139 0.000 0.979 157 T HN 0.504 nan 8.240 nan 0.000 0.544 158 R N 0.586 120.990 120.500 -0.159 0.000 2.093 158 R HA 0.259 4.602 4.340 0.005 0.000 0.224 158 R C 0.620 176.908 176.300 -0.020 0.000 1.101 158 R CA 0.702 56.774 56.100 -0.046 0.000 0.979 158 R CB -0.266 30.080 30.300 0.076 0.000 0.877 158 R HN 0.616 nan 8.270 nan 0.000 0.441 159 I N 0.747 121.294 120.570 -0.040 0.000 2.440 159 I HA 0.300 4.473 4.170 0.005 0.000 0.294 159 I C 0.554 176.663 176.117 -0.013 0.000 0.995 159 I CA -1.416 59.884 61.300 0.000 0.000 1.306 159 I CB 0.907 38.920 38.000 0.021 0.000 1.407 159 I HN 0.059 nan 8.210 nan 0.000 0.501 160 A N 4.304 127.127 122.820 0.006 0.000 2.346 160 A HA 0.550 4.872 4.320 0.005 0.000 0.252 160 A C 0.798 178.389 177.584 0.012 0.000 1.089 160 A CA -0.066 51.972 52.037 0.003 0.000 0.797 160 A CB -0.097 18.907 19.000 0.007 0.000 1.047 160 A HN 0.905 nan 8.150 nan 0.000 0.494 161 G N -0.973 107.834 108.800 0.012 0.000 2.353 161 G HA2 0.484 4.447 3.960 0.005 0.000 0.239 161 G HA3 0.484 4.447 3.960 0.005 0.000 0.239 161 G C 1.260 176.177 174.900 0.028 0.000 1.295 161 G CA 0.496 45.609 45.100 0.022 0.000 0.884 161 G HN 2.326 nan 8.290 nan 0.000 0.537 162 G N 1.820 110.645 108.800 0.042 0.000 2.189 162 G HA2 -0.283 3.680 3.960 0.005 0.000 0.267 162 G HA3 -0.283 3.680 3.960 0.005 0.000 0.267 162 G C 1.314 176.248 174.900 0.057 0.000 0.975 162 G CA 0.701 45.830 45.100 0.049 0.000 0.644 162 G HN 0.715 nan 8.290 nan 0.000 0.537 163 R N -0.324 120.208 120.500 0.052 0.000 2.437 163 R HA 0.428 4.771 4.340 0.005 0.000 0.257 163 R C 1.663 178.004 176.300 0.070 0.000 0.927 163 R CA 1.004 57.138 56.100 0.056 0.000 1.078 163 R CB 0.531 30.858 30.300 0.046 0.000 1.161 163 R HN 1.357 nan 8.270 nan 0.000 0.529 164 G N -0.203 108.638 108.800 0.069 0.000 2.200 164 G HA2 -0.190 3.772 3.960 0.005 0.000 0.145 164 G HA3 -0.190 3.772 3.960 0.005 0.000 0.145 164 G C 0.903 175.825 174.900 0.036 0.000 1.021 164 G CA 0.152 45.300 45.100 0.079 0.000 0.720 164 G HN 0.279 nan 8.290 nan 0.000 0.494 165 A N 0.012 122.841 122.820 0.015 0.000 1.908 165 A HA 0.218 4.541 4.320 0.005 0.000 0.218 165 A C 2.538 180.117 177.584 -0.008 0.000 1.181 165 A CA 2.635 54.660 52.037 -0.020 0.000 0.627 165 A CB -0.435 18.563 19.000 -0.003 0.000 0.818 165 A HN 1.043 nan 8.150 nan 0.000 0.445 166 V N -0.016 119.912 119.914 0.024 0.000 2.358 166 V HA -0.222 3.901 4.120 0.005 0.000 0.246 166 V C 2.656 178.769 176.094 0.032 0.000 1.047 166 V CA 2.286 64.604 62.300 0.029 0.000 1.035 166 V CB -0.804 31.045 31.823 0.043 0.000 0.658 166 V HN 0.655 nan 8.190 nan 0.000 0.452 167 R N 0.967 121.502 120.500 0.057 0.000 2.091 167 R HA -0.225 4.118 4.340 0.005 0.000 0.238 167 R C 2.227 178.571 176.300 0.074 0.000 1.136 167 R CA 2.302 58.458 56.100 0.093 0.000 0.959 167 R CB -0.719 29.671 30.300 0.149 0.000 0.856 167 R HN 0.671 nan 8.270 nan 0.000 0.437 168 E N -0.657 119.516 120.200 -0.044 0.000 2.085 168 E HA -0.159 4.194 4.350 0.005 0.000 0.194 168 E C 1.677 178.203 176.600 -0.125 0.000 0.994 168 E CA 1.712 57.917 56.400 -0.324 0.000 0.801 168 E CB 0.038 29.310 29.700 -0.713 0.000 0.743 168 E HN 0.250 nan 8.360 nan 0.000 0.453 169 V N 0.414 120.303 119.914 -0.042 0.000 2.358 169 V HA -0.291 3.832 4.120 0.005 0.000 0.246 169 V C 2.554 178.645 176.094 -0.005 0.000 1.047 169 V CA 1.547 63.842 62.300 -0.008 0.000 1.035 169 V CB -0.422 31.417 31.823 0.027 0.000 0.658 169 V HN 0.541 nan 8.190 nan 0.000 0.452 170 C N 0.210 119.518 119.300 0.013 0.000 2.413 170 C HA -0.165 4.298 4.460 0.005 0.000 0.276 170 C C 2.538 177.547 174.990 0.031 0.000 1.248 170 C CA 0.915 59.942 59.018 0.015 0.000 1.742 170 C CB -1.063 26.687 27.740 0.016 0.000 2.017 170 C HN 0.592 nan 8.230 nan 0.000 0.481 171 D N 0.569 121.015 120.400 0.076 0.000 2.149 171 D HA -0.115 4.528 4.640 0.005 0.000 0.198 171 D C 1.903 178.249 176.300 0.078 0.000 0.990 171 D CA 0.914 54.986 54.000 0.120 0.000 0.839 171 D CB -0.548 40.414 40.800 0.270 0.000 0.948 171 D HN 0.355 nan 8.370 nan 0.000 0.460 172 L N 0.655 121.898 121.223 0.033 0.000 2.017 172 L HA -0.110 4.233 4.340 0.005 0.000 0.208 172 L C 2.194 179.041 176.870 -0.037 0.000 1.073 172 L CA 1.421 56.239 54.840 -0.036 0.000 0.745 172 L CB -0.589 41.372 42.059 -0.163 0.000 0.894 172 L HN 0.006 nan 8.230 nan 0.000 0.432 173 L N -1.289 119.916 121.223 -0.030 0.000 2.046 173 L HA -0.239 4.103 4.340 0.005 0.000 0.208 173 L C 2.553 179.417 176.870 -0.011 0.000 1.077 173 L CA 1.351 56.177 54.840 -0.022 0.000 0.747 173 L CB -0.711 41.338 42.059 -0.015 0.000 0.896 173 L HN 0.306 nan 8.230 nan 0.000 0.432 174 L N -0.639 120.583 121.223 -0.001 0.000 2.056 174 L HA -0.222 4.121 4.340 0.005 0.000 0.207 174 L C 2.582 179.456 176.870 0.007 0.000 1.078 174 L CA 0.737 55.579 54.840 0.003 0.000 0.749 174 L CB -0.450 41.613 42.059 0.007 0.000 0.901 174 L HN 0.234 nan 8.230 nan 0.000 0.433 175 L N 0.350 121.581 121.223 0.014 0.000 2.017 175 L HA -0.164 4.179 4.340 0.005 0.000 0.208 175 L C 2.642 179.513 176.870 0.001 0.000 1.073 175 L CA 2.062 56.910 54.840 0.013 0.000 0.745 175 L CB -0.707 41.364 42.059 0.022 0.000 0.894 175 L HN 0.144 nan 8.230 nan 0.000 0.432 176 A N -1.247 121.567 122.820 -0.009 0.000 1.978 176 A HA -0.237 4.086 4.320 0.005 0.000 0.220 176 A C 2.096 179.675 177.584 -0.007 0.000 1.170 176 A CA 1.892 53.921 52.037 -0.013 0.000 0.636 176 A CB -0.524 18.461 19.000 -0.025 0.000 0.810 176 A HN 0.722 nan 8.150 nan 0.000 0.448 177 Q N -1.584 118.213 119.800 -0.006 0.000 2.280 177 Q HA 0.308 4.651 4.340 0.005 0.000 0.201 177 Q C 0.758 176.757 176.000 -0.001 0.000 0.890 177 Q CA 0.200 56.000 55.803 -0.004 0.000 0.947 177 Q CB 0.305 29.040 28.738 -0.005 0.000 1.081 177 Q HN 0.824 nan 8.270 nan 0.000 0.502 178 G N 2.058 110.859 108.800 0.001 0.000 2.246 178 G HA2 -0.304 3.659 3.960 0.005 0.000 0.273 178 G HA3 -0.304 3.659 3.960 0.005 0.000 0.273 178 G C 0.331 175.233 174.900 0.004 0.000 1.055 178 G CA 0.596 45.698 45.100 0.003 0.000 0.851 178 G HN 0.340 nan 8.290 nan 0.000 0.500 179 K N -1.430 118.972 120.400 0.005 0.000 2.477 179 K HA 0.355 4.678 4.320 0.005 0.000 0.208 179 K C 1.002 177.608 176.600 0.009 0.000 1.117 179 K CA -0.604 55.685 56.287 0.004 0.000 1.039 179 K CB 0.801 33.299 32.500 -0.003 0.000 0.937 179 K HN 0.311 nan 8.250 nan 0.000 0.570 180 L N 0.000 121.233 121.223 0.017 0.000 2.949 180 L HA 0.000 4.343 4.340 0.005 0.000 0.249 180 L CA 0.000 54.858 54.840 0.029 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