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 3nk6_1_B DATA FIRST_RESID 6 DATA SEQUENCE IITNASDPAV QRIIDVTKXX XASIKTTLIE DTEPLMECIR AGVQFIEVYG DATA SEQUENCE SSGTPLDPAL LDLCRQREIP VRLIDVSIVN QLFXXXXXAK VFGIARVPRP DATA SEQUENCE ARLADIAERG GDVVVLDGVK IVGNIGAIVR TSLALGAAGI VLVDSDLATI DATA SEQUENCE ADRRLLRASR GYVFSLPVVL ADREEAVSFL RDNDIALMVL DTDGDLGVKD DATA SEQUENCE LGDRADRMAL VFGSEXGGPS GLFQEASAGT VSIPMLSSTE SLNVSVSVGI DATA SEQUENCE ALHERSARNF AVRRAA 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.109 176.117 -0.013 0.000 1.063 6 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 6 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 7 I N 2.022 122.587 120.570 -0.009 0.000 2.882 7 I HA 0.421 4.599 4.170 0.013 0.000 0.286 7 I C 0.831 176.956 176.117 0.014 0.000 1.139 7 I CA -0.258 61.043 61.300 0.003 0.000 1.379 7 I CB 0.924 38.928 38.000 0.006 0.000 1.410 7 I HN 0.565 nan 8.210 nan 0.000 0.594 8 T N 2.648 117.212 114.554 0.017 0.000 2.829 8 T HA 0.369 4.727 4.350 0.013 0.000 0.280 8 T C -0.523 174.192 174.700 0.026 0.000 0.999 8 T CA -0.893 61.222 62.100 0.024 0.000 0.983 8 T CB 0.734 69.612 68.868 0.017 0.000 0.968 8 T HN 0.540 nan 8.240 nan 0.000 0.446 9 N N 3.227 121.947 118.700 0.032 0.000 2.422 9 N HA 0.568 5.316 4.740 0.013 0.000 0.266 9 N C 0.415 175.929 175.510 0.007 0.000 1.007 9 N CA -0.465 52.598 53.050 0.022 0.000 0.941 9 N CB 1.610 40.112 38.487 0.024 0.000 1.115 9 N HN 0.745 nan 8.380 nan 0.000 0.492 10 A N 1.139 123.961 122.820 0.003 0.000 2.167 10 A HA 0.101 4.429 4.320 0.013 0.000 0.208 10 A C 1.442 179.021 177.584 -0.009 0.000 1.198 10 A CA 0.276 52.311 52.037 -0.003 0.000 0.863 10 A CB -0.185 18.815 19.000 -0.000 0.000 0.904 10 A HN 0.601 nan 8.150 nan 0.000 0.484 11 S N -0.302 115.393 115.700 -0.008 0.000 2.078 11 S HA 0.241 4.719 4.470 0.013 0.000 0.194 11 S C 0.526 175.114 174.600 -0.020 0.000 1.346 11 S CA 1.016 59.209 58.200 -0.011 0.000 1.309 11 S CB 0.112 63.309 63.200 -0.006 0.000 0.721 11 S HN 0.176 nan 8.310 nan 0.000 0.396 12 D N -0.368 120.020 120.400 -0.020 0.000 2.153 12 D HA 0.356 5.004 4.640 0.013 0.000 0.388 12 D C -2.648 173.637 176.300 -0.024 0.000 1.014 12 D CA 0.072 54.055 54.000 -0.028 0.000 0.906 12 D CB -0.166 40.617 40.800 -0.027 0.000 1.552 12 D HN 0.334 nan 8.370 nan 0.000 0.522 13 P HA 0.524 nan 4.420 nan 0.000 0.285 13 P C -0.299 177.002 177.300 0.002 0.000 1.280 13 P CA -0.204 62.892 63.100 -0.006 0.000 0.862 13 P CB 1.954 33.653 31.700 -0.002 0.000 1.153 14 A N 0.383 123.210 122.820 0.012 0.000 2.456 14 A HA 0.167 4.494 4.320 0.013 0.000 0.237 14 A C 1.069 178.666 177.584 0.022 0.000 1.217 14 A CA 0.265 52.310 52.037 0.013 0.000 0.962 14 A CB -0.498 18.513 19.000 0.017 0.000 1.079 14 A HN 0.341 nan 8.150 nan 0.000 0.536 15 V N -2.159 117.774 119.914 0.032 0.000 3.647 15 V HA 0.052 4.180 4.120 0.013 0.000 0.279 15 V C 1.768 177.853 176.094 -0.015 0.000 1.314 15 V CA 0.858 63.188 62.300 0.051 0.000 1.125 15 V CB -0.390 31.515 31.823 0.136 0.000 0.907 15 V HN 0.316 nan 8.190 nan 0.000 0.434 16 Q N 1.023 120.796 119.800 -0.044 0.000 2.083 16 Q HA -0.002 4.346 4.340 0.013 0.000 0.198 16 Q C 2.412 178.382 176.000 -0.050 0.000 0.969 16 Q CA 1.731 57.486 55.803 -0.079 0.000 0.838 16 Q CB -0.371 28.322 28.738 -0.076 0.000 0.900 16 Q HN 0.642 nan 8.270 nan 0.000 0.436 17 R N 0.123 120.609 120.500 -0.024 0.000 2.083 17 R HA -0.124 4.224 4.340 0.013 0.000 0.237 17 R C 2.191 178.492 176.300 0.002 0.000 1.137 17 R CA 1.466 57.559 56.100 -0.012 0.000 0.951 17 R CB -0.438 29.860 30.300 -0.003 0.000 0.851 17 R HN 0.386 nan 8.270 nan 0.000 0.434 18 I N 0.583 121.164 120.570 0.019 0.000 2.286 18 I HA -0.263 3.915 4.170 0.013 0.000 0.248 18 I C 1.895 178.042 176.117 0.051 0.000 1.115 18 I CA 1.274 62.598 61.300 0.040 0.000 1.392 18 I CB -0.006 38.032 38.000 0.063 0.000 1.065 18 I HN 0.289 nan 8.210 nan 0.000 0.418 19 I N 1.129 121.725 120.570 0.044 0.000 2.118 19 I HA -0.368 3.810 4.170 0.013 0.000 0.241 19 I C 2.056 178.185 176.117 0.020 0.000 1.070 19 I CA 1.756 63.087 61.300 0.051 0.000 1.327 19 I CB -0.658 37.339 38.000 -0.006 0.000 1.034 19 I HN 0.298 nan 8.210 nan 0.000 0.405 20 D N 0.454 120.846 120.400 -0.012 0.000 2.144 20 D HA -0.127 4.521 4.640 0.013 0.000 0.199 20 D C 2.301 178.605 176.300 0.007 0.000 0.984 20 D CA 1.119 55.111 54.000 -0.013 0.000 0.834 20 D CB -0.400 40.383 40.800 -0.028 0.000 0.955 20 D HN 0.197 nan 8.370 nan 0.000 0.465 21 V N 1.200 121.122 119.914 0.013 0.000 2.720 21 V HA -0.164 3.964 4.120 0.013 0.000 0.256 21 V C 2.438 178.547 176.094 0.024 0.000 1.082 21 V CA 2.070 64.380 62.300 0.017 0.000 1.101 21 V CB -0.711 31.122 31.823 0.017 0.000 0.693 21 V HN 0.395 nan 8.190 nan 0.000 0.479 22 T N -2.209 112.366 114.554 0.036 0.000 3.023 22 T HA 0.173 4.530 4.350 0.013 0.000 0.253 22 T C 0.597 175.323 174.700 0.044 0.000 1.038 22 T CA -0.236 61.889 62.100 0.042 0.000 0.962 22 T CB 0.226 69.128 68.868 0.056 0.000 1.018 22 T HN 0.541 nan 8.240 nan 0.000 0.521 28 S N 1.756 117.462 115.700 0.010 0.000 2.473 28 S HA 0.667 5.144 4.470 0.013 0.000 0.312 28 S C 0.469 175.074 174.600 0.010 0.000 1.087 28 S CA -0.392 57.815 58.200 0.011 0.000 1.077 28 S CB 0.098 63.310 63.200 0.019 0.000 1.065 28 S HN 0.587 nan 8.310 nan 0.000 0.510 29 I N 1.199 121.771 120.570 0.004 0.000 4.592 29 I HA 0.162 4.340 4.170 0.013 0.000 0.329 29 I C 1.387 177.501 176.117 -0.005 0.000 1.309 29 I CA 0.005 61.309 61.300 0.005 0.000 1.243 29 I CB 0.448 38.451 38.000 0.005 0.000 1.241 29 I HN 0.482 nan 8.210 nan 0.000 0.434 30 K N 0.925 121.316 120.400 -0.015 0.000 2.358 30 K HA 0.171 4.498 4.320 0.013 0.000 0.200 30 K C 0.328 176.898 176.600 -0.049 0.000 1.030 30 K CA 0.285 56.550 56.287 -0.035 0.000 1.097 30 K CB 0.757 33.237 32.500 -0.033 0.000 0.862 30 K HN 0.248 nan 8.250 nan 0.000 0.534 31 T N -0.815 113.722 114.554 -0.028 0.000 2.912 31 T HA 0.451 4.809 4.350 0.013 0.000 0.299 31 T C -0.149 174.552 174.700 0.001 0.000 1.052 31 T CA -0.646 61.437 62.100 -0.029 0.000 0.996 31 T CB 2.315 71.180 68.868 -0.006 0.000 1.070 31 T HN 0.070 nan 8.240 nan 0.000 0.465 32 T N 0.417 114.972 114.554 0.002 0.000 2.669 32 T HA 0.768 5.125 4.350 0.013 0.000 0.283 32 T C -1.282 173.478 174.700 0.099 0.000 1.019 32 T CA -0.946 61.184 62.100 0.051 0.000 1.039 32 T CB 1.328 70.237 68.868 0.068 0.000 1.374 32 T HN 0.608 nan 8.240 nan 0.000 0.523 33 L N 0.763 122.067 121.223 0.134 0.000 2.388 33 L HA 0.590 4.938 4.340 0.013 0.000 0.267 33 L C -1.237 175.764 176.870 0.218 0.000 0.995 33 L CA -0.625 54.343 54.840 0.213 0.000 0.864 33 L CB 0.694 42.861 42.059 0.180 0.000 1.216 33 L HN 0.612 nan 8.230 nan 0.000 0.430 34 I N 3.652 124.404 120.570 0.303 0.000 2.325 34 I HA 0.276 4.454 4.170 0.013 0.000 0.291 34 I C 0.075 176.366 176.117 0.291 0.000 1.019 34 I CA -0.288 61.185 61.300 0.288 0.000 1.302 34 I CB 0.985 39.214 38.000 0.381 0.000 1.401 34 I HN 0.553 nan 8.210 nan 0.000 0.485 35 E N 5.313 125.625 120.200 0.187 0.000 2.222 35 E HA 0.497 4.855 4.350 0.013 0.000 0.272 35 E C -1.328 175.346 176.600 0.123 0.000 0.982 35 E CA -0.826 55.675 56.400 0.168 0.000 0.842 35 E CB 1.103 30.820 29.700 0.029 0.000 1.144 35 E HN 0.438 nan 8.360 nan 0.000 0.397 36 D N 0.084 120.561 120.400 0.128 0.000 10.737 36 D HA -0.128 4.520 4.640 0.013 0.000 0.342 36 D C 0.256 176.592 176.300 0.059 0.000 3.138 36 D CA 0.672 54.722 54.000 0.083 0.000 2.684 36 D CB -0.613 40.220 40.800 0.056 0.000 1.221 36 D HN 0.484 nan 8.370 nan 0.000 0.944 37 T N 0.892 115.468 114.554 0.038 0.000 2.737 37 T HA -0.135 4.223 4.350 0.013 0.000 0.265 37 T C 1.651 176.349 174.700 -0.004 0.000 1.038 37 T CA 1.749 63.853 62.100 0.006 0.000 1.144 37 T CB -0.062 68.808 68.868 0.003 0.000 0.866 37 T HN 0.425 nan 8.240 nan 0.000 0.434 38 E N 0.740 120.949 120.200 0.014 0.000 2.072 38 E HA -0.073 4.285 4.350 0.013 0.000 0.191 38 E C -0.589 176.015 176.600 0.006 0.000 0.985 38 E CA 1.006 57.415 56.400 0.015 0.000 0.801 38 E CB -0.966 28.759 29.700 0.042 0.000 0.750 38 E HN 0.405 nan 8.360 nan 0.000 0.452 39 P HA -0.146 nan 4.420 nan 0.000 0.217 39 P C 1.401 178.726 177.300 0.040 0.000 1.150 39 P CA 1.011 64.132 63.100 0.036 0.000 0.832 39 P CB 0.025 31.768 31.700 0.072 0.000 0.787 40 L N -1.830 119.409 121.223 0.027 0.000 2.017 40 L HA -0.177 4.171 4.340 0.013 0.000 0.208 40 L C 2.530 179.334 176.870 -0.109 0.000 1.073 40 L CA 1.682 56.501 54.840 -0.035 0.000 0.745 40 L CB -0.679 41.305 42.059 -0.125 0.000 0.894 40 L HN -0.026 nan 8.230 nan 0.000 0.432 41 M N -1.092 118.449 119.600 -0.098 0.000 2.159 41 M HA -0.215 4.273 4.480 0.013 0.000 0.263 41 M C 2.171 178.422 176.300 -0.082 0.000 1.063 41 M CA 1.391 56.631 55.300 -0.100 0.000 1.110 41 M CB -0.375 32.179 32.600 -0.076 0.000 1.374 41 M HN 0.130 nan 8.290 nan 0.000 0.411 42 E N 0.557 120.692 120.200 -0.108 0.000 2.038 42 E HA -0.166 4.192 4.350 0.013 0.000 0.195 42 E C 1.946 178.501 176.600 -0.075 0.000 1.000 42 E CA 1.827 58.107 56.400 -0.199 0.000 0.803 42 E CB -0.499 28.917 29.700 -0.474 0.000 0.750 42 E HN 0.501 nan 8.360 nan 0.000 0.448 43 C N 0.141 119.472 119.300 0.051 0.000 2.398 43 C HA -0.122 4.346 4.460 0.013 0.000 0.276 43 C C 2.707 177.841 174.990 0.240 0.000 1.222 43 C CA 0.873 60.027 59.018 0.227 0.000 1.746 43 C CB -1.120 26.881 27.740 0.435 0.000 2.039 43 C HN 0.468 nan 8.230 nan 0.000 0.470 44 I N 0.301 120.985 120.570 0.190 0.000 2.127 44 I HA -0.239 3.939 4.170 0.013 0.000 0.241 44 I C 2.796 178.948 176.117 0.058 0.000 1.075 44 I CA 1.619 62.992 61.300 0.121 0.000 1.334 44 I CB -0.560 37.395 38.000 -0.075 0.000 1.040 44 I HN 0.317 nan 8.210 nan 0.000 0.405 45 R N 0.655 121.162 120.500 0.011 0.000 2.139 45 R HA -0.164 4.184 4.340 0.013 0.000 0.243 45 R C 2.185 178.495 176.300 0.017 0.000 1.145 45 R CA 1.496 57.597 56.100 0.000 0.000 0.976 45 R CB -0.431 29.854 30.300 -0.024 0.000 0.866 45 R HN 0.395 nan 8.270 nan 0.000 0.449 46 A N -0.274 122.565 122.820 0.032 0.000 2.206 46 A HA 0.163 4.491 4.320 0.013 0.000 0.211 46 A C 1.415 179.023 177.584 0.041 0.000 1.158 46 A CA 0.920 52.985 52.037 0.047 0.000 0.761 46 A CB -0.061 18.988 19.000 0.082 0.000 0.801 46 A HN 0.480 nan 8.150 nan 0.000 0.473 47 G N -1.716 107.108 108.800 0.040 0.000 2.141 47 G HA2 -0.181 3.787 3.960 0.013 0.000 0.231 47 G HA3 -0.181 3.787 3.960 0.013 0.000 0.231 47 G C 0.152 175.047 174.900 -0.008 0.000 0.984 47 G CA -0.009 45.102 45.100 0.019 0.000 0.660 47 G HN 0.736 nan 8.290 nan 0.000 0.525 48 V N 1.768 121.681 119.914 -0.002 0.000 2.655 48 V HA 0.265 4.393 4.120 0.013 0.000 0.300 48 V C 0.587 176.640 176.094 -0.068 0.000 1.044 48 V CA 0.122 62.344 62.300 -0.129 0.000 1.095 48 V CB 1.499 33.202 31.823 -0.199 0.000 0.952 48 V HN 0.372 nan 8.190 nan 0.000 0.485 49 Q N 4.081 123.769 119.800 -0.186 0.000 2.349 49 Q HA 0.421 4.769 4.340 0.013 0.000 0.254 49 Q C -0.794 175.095 176.000 -0.185 0.000 0.980 49 Q CA 0.010 55.756 55.803 -0.094 0.000 0.924 49 Q CB 1.044 29.728 28.738 -0.090 0.000 1.209 49 Q HN 0.565 nan 8.270 nan 0.000 0.445 50 F N 1.688 121.608 119.950 -0.051 0.000 2.399 50 F HA 0.278 4.814 4.527 0.014 0.000 0.334 50 F C 1.538 177.311 175.800 -0.045 0.000 1.097 50 F CA -0.446 57.528 58.000 -0.044 0.000 1.076 50 F CB 0.980 39.949 39.000 -0.052 0.000 1.162 50 F HN 0.456 nan 8.300 nan 0.000 0.495 51 I N 0.427 121.073 120.570 0.127 0.000 2.339 51 I HA 0.029 4.207 4.170 0.013 0.000 0.245 51 I C 0.212 176.354 176.117 0.042 0.000 1.096 51 I CA 0.922 62.264 61.300 0.070 0.000 1.408 51 I CB 0.193 38.234 38.000 0.068 0.000 1.092 51 I HN 0.566 nan 8.210 nan 0.000 0.423 52 E N -0.427 119.790 120.200 0.029 0.000 2.401 52 E HA 0.341 4.699 4.350 0.013 0.000 0.283 52 E C -1.681 174.675 176.600 -0.407 0.000 1.053 52 E CA -0.439 55.827 56.400 -0.223 0.000 0.842 52 E CB 2.312 31.818 29.700 -0.324 0.000 1.222 52 E HN -0.131 nan 8.360 nan 0.000 0.429 53 V N 3.157 122.721 119.914 -0.583 0.000 2.715 53 V HA 0.746 4.874 4.120 0.013 0.000 0.310 53 V C -1.808 173.796 176.094 -0.816 0.000 1.054 53 V CA -0.160 61.791 62.300 -0.581 0.000 0.928 53 V CB 1.210 32.807 31.823 -0.377 0.000 1.007 53 V HN 0.687 nan 8.190 nan 0.000 0.437 54 Y N 3.220 123.255 120.300 -0.442 0.000 2.512 54 Y HA 0.866 5.424 4.550 0.012 0.000 0.348 54 Y C 0.637 176.295 175.900 -0.404 0.000 0.990 54 Y CA -0.134 57.667 58.100 -0.498 0.000 1.033 54 Y CB 2.607 40.548 38.460 -0.864 0.000 1.259 54 Y HN 0.973 nan 8.280 nan 0.000 0.461 55 G N 0.010 108.781 108.800 -0.047 0.000 2.816 55 G HA2 0.560 4.528 3.960 0.013 0.000 0.288 55 G HA3 0.560 4.528 3.960 0.013 0.000 0.288 55 G C -1.356 173.582 174.900 0.064 0.000 1.334 55 G CA -1.027 44.078 45.100 0.009 0.000 0.978 55 G HN 0.434 nan 8.290 nan 0.000 0.493 56 S N -0.035 115.717 115.700 0.087 0.000 2.480 56 S HA 0.486 4.964 4.470 0.013 0.000 0.286 56 S C 0.488 175.120 174.600 0.052 0.000 1.180 56 S CA -0.394 57.858 58.200 0.086 0.000 1.075 56 S CB 1.237 64.501 63.200 0.106 0.000 0.996 56 S HN 0.593 nan 8.310 nan 0.000 0.487 57 S N 2.379 118.104 115.700 0.042 0.000 2.558 57 S HA 0.373 4.851 4.470 0.013 0.000 0.293 57 S C 1.450 176.066 174.600 0.027 0.000 1.292 57 S CA 0.776 58.993 58.200 0.028 0.000 1.063 57 S CB 0.260 63.473 63.200 0.022 0.000 0.831 57 S HN 1.159 nan 8.310 nan 0.000 0.499 58 G N 2.376 111.189 108.800 0.021 0.000 3.211 58 G HA2 -0.248 3.720 3.960 0.013 0.000 0.206 58 G HA3 -0.248 3.720 3.960 0.013 0.000 0.206 58 G C 0.253 175.165 174.900 0.019 0.000 1.418 58 G CA -0.039 45.072 45.100 0.019 0.000 0.958 58 G HN 1.249 nan 8.290 nan 0.000 0.567 59 T N 2.025 116.594 114.554 0.026 0.000 2.767 59 T HA 0.665 5.023 4.350 0.013 0.000 0.288 59 T C -2.385 172.328 174.700 0.022 0.000 0.963 59 T CA -1.151 60.964 62.100 0.025 0.000 1.019 59 T CB 2.154 71.042 68.868 0.033 0.000 0.923 59 T HN 0.371 nan 8.240 nan 0.000 0.468 60 P HA 0.392 nan 4.420 nan 0.000 0.277 60 P C -0.458 176.843 177.300 0.002 0.000 1.240 60 P CA -0.825 62.278 63.100 0.005 0.000 0.798 60 P CB 0.564 32.266 31.700 0.002 0.000 0.979 61 L N 1.678 122.896 121.223 -0.008 0.000 2.380 61 L HA 0.152 4.500 4.340 0.013 0.000 0.273 61 L C 0.832 177.690 176.870 -0.021 0.000 1.138 61 L CA -0.385 54.444 54.840 -0.018 0.000 0.832 61 L CB -0.019 42.018 42.059 -0.037 0.000 1.124 61 L HN 0.441 nan 8.230 nan 0.000 0.454 62 D N 4.588 124.976 120.400 -0.020 0.000 2.586 62 D HA -0.064 4.584 4.640 0.013 0.000 0.234 62 D C -1.617 174.665 176.300 -0.030 0.000 1.132 62 D CA -0.615 53.372 54.000 -0.021 0.000 0.860 62 D CB 0.999 41.786 40.800 -0.021 0.000 1.159 62 D HN 0.239 nan 8.370 nan 0.000 0.490 63 P HA -0.122 nan 4.420 nan 0.000 0.217 63 P C 0.886 178.166 177.300 -0.034 0.000 1.150 63 P CA 1.382 64.465 63.100 -0.028 0.000 0.832 63 P CB 0.064 31.752 31.700 -0.021 0.000 0.787 64 A N -0.598 122.203 122.820 -0.031 0.000 1.972 64 A HA -0.172 4.156 4.320 0.013 0.000 0.219 64 A C 2.103 179.658 177.584 -0.049 0.000 1.169 64 A CA 1.350 53.367 52.037 -0.034 0.000 0.635 64 A CB -1.603 17.381 19.000 -0.027 0.000 0.810 64 A HN 0.156 nan 8.150 nan 0.000 0.446 65 L N -0.413 120.776 121.223 -0.057 0.000 2.027 65 L HA -0.065 4.283 4.340 0.013 0.000 0.206 65 L C 2.252 179.067 176.870 -0.092 0.000 1.074 65 L CA 1.662 56.452 54.840 -0.083 0.000 0.745 65 L CB -0.561 41.447 42.059 -0.086 0.000 0.898 65 L HN 0.381 nan 8.230 nan 0.000 0.433 66 L N -0.503 120.675 121.223 -0.075 0.000 2.046 66 L HA -0.209 4.139 4.340 0.013 0.000 0.208 66 L C 2.354 179.184 176.870 -0.067 0.000 1.077 66 L CA 1.543 56.339 54.840 -0.074 0.000 0.747 66 L CB -0.658 41.366 42.059 -0.058 0.000 0.896 66 L HN 0.375 nan 8.230 nan 0.000 0.432 67 D N 0.174 120.541 120.400 -0.055 0.000 2.097 67 D HA -0.211 4.437 4.640 0.013 0.000 0.195 67 D C 2.275 178.544 176.300 -0.053 0.000 0.989 67 D CA 1.195 55.167 54.000 -0.046 0.000 0.827 67 D CB -0.019 40.759 40.800 -0.037 0.000 0.966 67 D HN 0.213 nan 8.370 nan 0.000 0.456 68 L N -0.077 121.109 121.223 -0.062 0.000 2.046 68 L HA -0.199 4.149 4.340 0.013 0.000 0.208 68 L C 2.490 179.311 176.870 -0.081 0.000 1.077 68 L CA 1.186 55.985 54.840 -0.068 0.000 0.747 68 L CB -0.261 41.749 42.059 -0.081 0.000 0.896 68 L HN 0.217 nan 8.230 nan 0.000 0.432 69 C N -0.724 118.514 119.300 -0.104 0.000 2.425 69 C HA -0.171 4.297 4.460 0.013 0.000 0.277 69 C C 2.882 177.824 174.990 -0.081 0.000 1.280 69 C CA 0.888 59.837 59.018 -0.115 0.000 1.744 69 C CB -1.008 26.645 27.740 -0.145 0.000 1.989 69 C HN 0.496 nan 8.230 nan 0.000 0.491 70 R N 0.600 121.060 120.500 -0.067 0.000 2.073 70 R HA -0.165 4.183 4.340 0.013 0.000 0.234 70 R C 2.282 178.558 176.300 -0.040 0.000 1.134 70 R CA 1.630 57.699 56.100 -0.051 0.000 0.952 70 R CB -0.228 30.046 30.300 -0.044 0.000 0.850 70 R HN 0.628 nan 8.270 nan 0.000 0.433 71 Q N -0.253 119.524 119.800 -0.039 0.000 2.119 71 Q HA -0.077 4.271 4.340 0.013 0.000 0.201 71 Q C 0.448 176.432 176.000 -0.027 0.000 0.972 71 Q CA 0.876 56.661 55.803 -0.030 0.000 0.847 71 Q CB 0.048 28.769 28.738 -0.028 0.000 0.903 71 Q HN 0.120 nan 8.270 nan 0.000 0.433 72 R N 1.152 121.632 120.500 -0.033 0.000 2.580 72 R HA 0.136 4.484 4.340 0.013 0.000 0.267 72 R C 0.241 176.524 176.300 -0.028 0.000 1.125 72 R CA 0.075 56.161 56.100 -0.024 0.000 1.188 72 R CB 0.176 30.461 30.300 -0.024 0.000 1.155 72 R HN 0.137 nan 8.270 nan 0.000 0.586 73 E N 1.470 121.658 120.200 -0.020 0.000 2.698 73 E HA 0.239 4.597 4.350 0.013 0.000 0.242 73 E C -0.282 176.302 176.600 -0.028 0.000 1.243 73 E CA -0.088 56.297 56.400 -0.024 0.000 1.483 73 E CB -0.028 29.663 29.700 -0.016 0.000 1.495 73 E HN 0.345 nan 8.360 nan 0.000 0.440 74 I N 2.620 123.163 120.570 -0.045 0.000 2.312 74 I HA 0.205 4.383 4.170 0.013 0.000 0.290 74 I C -2.203 173.859 176.117 -0.092 0.000 1.008 74 I CA -2.213 59.053 61.300 -0.056 0.000 1.226 74 I CB 1.000 38.954 38.000 -0.077 0.000 1.371 74 I HN -0.155 nan 8.210 nan 0.000 0.468 75 P HA 0.148 nan 4.420 nan 0.000 0.271 75 P C -0.814 176.370 177.300 -0.192 0.000 1.216 75 P CA -0.136 62.895 63.100 -0.114 0.000 0.776 75 P CB 0.862 32.507 31.700 -0.090 0.000 0.881 76 V N 4.781 124.589 119.914 -0.177 0.000 2.588 76 V HA 0.508 4.636 4.120 0.013 0.000 0.304 76 V C 0.211 176.208 176.094 -0.163 0.000 1.042 76 V CA -0.520 61.645 62.300 -0.225 0.000 0.877 76 V CB 1.747 33.468 31.823 -0.170 0.000 0.996 76 V HN 0.486 nan 8.190 nan 0.000 0.425 77 R N 3.453 123.848 120.500 -0.175 0.000 2.725 77 R HA 0.689 5.037 4.340 0.013 0.000 0.277 77 R C -1.329 175.008 176.300 0.062 0.000 0.987 77 R CA -0.885 55.206 56.100 -0.015 0.000 0.901 77 R CB 2.428 32.767 30.300 0.066 0.000 1.207 77 R HN 0.558 nan 8.270 nan 0.000 0.463 78 L N 3.117 124.370 121.223 0.049 0.000 2.418 78 L HA 0.494 4.842 4.340 0.013 0.000 0.265 78 L C -0.035 176.880 176.870 0.074 0.000 1.143 78 L CA -0.398 54.475 54.840 0.055 0.000 0.809 78 L CB 0.702 42.779 42.059 0.029 0.000 1.124 78 L HN 0.417 nan 8.230 nan 0.000 0.456 79 I N 0.700 121.307 120.570 0.061 0.000 2.509 79 I HA 0.163 4.341 4.170 0.013 0.000 0.293 79 I C -0.303 175.829 176.117 0.025 0.000 1.020 79 I CA -0.672 60.647 61.300 0.031 0.000 1.088 79 I CB 2.149 40.153 38.000 0.006 0.000 1.267 79 I HN 0.570 nan 8.210 nan 0.000 0.430 80 D N 3.739 124.144 120.400 0.008 0.000 2.533 80 D HA -0.019 4.629 4.640 0.013 0.000 0.236 80 D C 1.208 177.510 176.300 0.004 0.000 1.137 80 D CA 0.158 54.160 54.000 0.005 0.000 0.867 80 D CB 1.168 41.965 40.800 -0.005 0.000 1.170 80 D HN 0.322 nan 8.370 nan 0.000 0.474 81 V N 2.625 122.548 119.914 0.014 0.000 2.660 81 V HA -0.288 3.840 4.120 0.013 0.000 0.257 81 V C 2.173 178.268 176.094 0.001 0.000 1.088 81 V CA 1.986 64.298 62.300 0.020 0.000 1.106 81 V CB -1.095 30.742 31.823 0.025 0.000 0.686 81 V HN 0.704 nan 8.190 nan 0.000 0.481 82 S N -0.320 115.374 115.700 -0.010 0.000 2.458 82 S HA 0.106 4.584 4.470 0.013 0.000 0.223 82 S C 1.820 176.394 174.600 -0.044 0.000 1.019 82 S CA 0.751 58.939 58.200 -0.020 0.000 0.937 82 S CB -0.369 62.822 63.200 -0.015 0.000 0.788 82 S HN 0.547 nan 8.310 nan 0.000 0.511 83 I N 1.419 121.956 120.570 -0.055 0.000 2.406 83 I HA -0.047 4.131 4.170 0.013 0.000 0.249 83 I C 2.334 178.356 176.117 -0.157 0.000 1.122 83 I CA 0.507 61.753 61.300 -0.090 0.000 1.431 83 I CB -0.347 37.605 38.000 -0.081 0.000 1.087 83 I HN 0.160 nan 8.210 nan 0.000 0.424 84 V N 1.422 121.249 119.914 -0.145 0.000 2.255 84 V HA -0.300 3.828 4.120 0.013 0.000 0.247 84 V C 2.119 178.037 176.094 -0.294 0.000 1.051 84 V CA 1.989 64.131 62.300 -0.263 0.000 1.018 84 V CB -0.888 30.898 31.823 -0.063 0.000 0.641 84 V HN 0.475 nan 8.190 nan 0.000 0.445 85 N N -0.107 118.527 118.700 -0.109 0.000 2.348 85 N HA -0.208 4.540 4.740 0.013 0.000 0.185 85 N C 1.870 177.336 175.510 -0.073 0.000 1.019 85 N CA 1.184 54.205 53.050 -0.047 0.000 0.880 85 N CB -0.249 38.232 38.487 -0.010 0.000 0.965 85 N HN 0.506 nan 8.380 nan 0.000 0.437 86 Q N 0.146 119.874 119.800 -0.121 0.000 2.269 86 Q HA 0.226 4.574 4.340 0.013 0.000 0.201 86 Q C 2.024 177.926 176.000 -0.162 0.000 0.946 86 Q CA 0.313 56.050 55.803 -0.109 0.000 0.877 86 Q CB 0.101 28.782 28.738 -0.094 0.000 0.963 86 Q HN 0.353 nan 8.270 nan 0.000 0.472 87 L N -0.912 120.112 121.223 -0.332 0.000 2.179 87 L HA 0.055 4.403 4.340 0.013 0.000 0.208 87 L C 0.037 176.725 176.870 -0.302 0.000 1.096 87 L CA 0.333 54.884 54.840 -0.482 0.000 0.779 87 L CB -0.014 41.477 42.059 -0.946 0.000 0.922 87 L HN 0.074 nan 8.230 nan 0.000 0.443 95 K N -0.290 120.275 120.400 0.275 0.000 2.335 95 K HA 0.517 4.844 4.320 0.013 0.000 0.195 95 K C -0.260 176.519 176.600 0.298 0.000 1.058 95 K CA 1.042 57.491 56.287 0.270 0.000 0.988 95 K CB 0.993 33.586 32.500 0.154 0.000 0.880 95 K HN 0.356 nan 8.250 nan 0.000 0.513 96 V N 1.769 121.860 119.914 0.295 0.000 2.709 96 V HA 0.595 4.723 4.120 0.013 0.000 0.308 96 V C -0.918 175.398 176.094 0.369 0.000 1.062 96 V CA -1.041 61.392 62.300 0.222 0.000 0.901 96 V CB 1.568 33.444 31.823 0.088 0.000 1.003 96 V HN 0.179 nan 8.190 nan 0.000 0.425 97 F N 1.088 121.155 119.950 0.196 0.000 2.817 97 F HA 0.995 5.530 4.527 0.014 0.000 0.317 97 F C -0.178 175.783 175.800 0.269 0.000 1.168 97 F CA -0.616 57.520 58.000 0.227 0.000 0.911 97 F CB 1.451 40.630 39.000 0.298 0.000 1.337 97 F HN 0.797 nan 8.300 nan 0.000 0.464 98 G N 0.261 109.340 108.800 0.464 0.000 2.692 98 G HA2 0.630 4.598 3.960 0.013 0.000 0.291 98 G HA3 0.630 4.598 3.960 0.013 0.000 0.291 98 G C -2.483 172.748 174.900 0.552 0.000 1.423 98 G CA -0.963 44.373 45.100 0.394 0.000 0.843 98 G HN 1.041 nan 8.290 nan 0.000 0.486 99 I N 0.538 121.387 120.570 0.464 0.000 2.465 99 I HA 0.754 4.932 4.170 0.013 0.000 0.291 99 I C -0.184 175.991 176.117 0.098 0.000 1.014 99 I CA -0.847 60.632 61.300 0.299 0.000 1.093 99 I CB 1.681 39.870 38.000 0.314 0.000 1.267 99 I HN 0.794 nan 8.210 nan 0.000 0.431 100 A N 7.401 130.132 122.820 -0.148 0.000 2.515 100 A HA 0.696 5.024 4.320 0.013 0.000 0.296 100 A C -1.012 176.392 177.584 -0.300 0.000 1.094 100 A CA -0.835 50.903 52.037 -0.497 0.000 0.718 100 A CB 1.607 19.885 19.000 -1.202 0.000 1.307 100 A HN 0.717 nan 8.150 nan 0.000 0.408 101 R N 0.689 121.007 120.500 -0.304 0.000 2.298 101 R HA 0.375 4.723 4.340 0.013 0.000 0.310 101 R C -0.722 175.407 176.300 -0.285 0.000 1.068 101 R CA -0.464 55.505 56.100 -0.218 0.000 0.957 101 R CB 1.051 31.252 30.300 -0.165 0.000 1.003 101 R HN 0.456 nan 8.270 nan 0.000 0.454 102 V N 6.490 126.273 119.914 -0.218 0.000 2.485 102 V HA 0.025 4.152 4.120 0.013 0.000 0.287 102 V C -1.659 174.276 176.094 -0.266 0.000 1.022 102 V CA -1.033 61.111 62.300 -0.260 0.000 1.067 102 V CB 0.351 32.108 31.823 -0.109 0.000 0.967 102 V HN 0.629 nan 8.190 nan 0.000 0.479 103 P HA 0.100 nan 4.420 nan 0.000 0.269 103 P C -0.029 177.191 177.300 -0.134 0.000 1.217 103 P CA -0.460 62.480 63.100 -0.266 0.000 0.783 103 P CB 0.401 31.900 31.700 -0.335 0.000 0.898 104 R N 2.676 123.126 120.500 -0.082 0.000 2.502 104 R HA 0.085 4.433 4.340 0.013 0.000 0.292 104 R C -1.842 174.451 176.300 -0.012 0.000 0.998 104 R CA -0.989 55.088 56.100 -0.039 0.000 1.056 104 R CB -0.808 29.475 30.300 -0.029 0.000 0.939 104 R HN 0.373 nan 8.270 nan 0.000 0.411 105 P HA -0.094 nan 4.420 nan 0.000 0.261 105 P C -0.972 176.343 177.300 0.024 0.000 1.173 105 P CA 0.352 63.471 63.100 0.033 0.000 0.760 105 P CB 0.631 32.344 31.700 0.023 0.000 0.783 106 A N 4.676 127.520 122.820 0.040 0.000 2.483 106 A HA 0.275 4.603 4.320 0.013 0.000 0.238 106 A C 0.692 178.270 177.584 -0.009 0.000 1.070 106 A CA -0.013 52.037 52.037 0.022 0.000 0.770 106 A CB 0.104 19.125 19.000 0.035 0.000 1.008 106 A HN 0.605 nan 8.150 nan 0.000 0.497 107 R N 1.264 121.749 120.500 -0.025 0.000 2.856 107 R HA 0.576 4.924 4.340 0.013 0.000 0.258 107 R C -0.264 175.960 176.300 -0.127 0.000 1.066 107 R CA -0.998 55.064 56.100 -0.065 0.000 1.045 107 R CB 0.216 30.491 30.300 -0.042 0.000 1.178 107 R HN 0.358 nan 8.270 nan 0.000 0.499 108 L N 1.237 122.304 121.223 -0.259 0.000 2.079 108 L HA -0.161 4.187 4.340 0.013 0.000 0.210 108 L C 2.547 179.204 176.870 -0.355 0.000 1.081 108 L CA 2.439 56.919 54.840 -0.599 0.000 0.752 108 L CB -1.050 40.291 42.059 -1.196 0.000 0.896 108 L HN 0.990 nan 8.230 nan 0.000 0.433 109 A N -0.659 122.119 122.820 -0.070 0.000 1.972 109 A HA -0.213 4.115 4.320 0.013 0.000 0.219 109 A C 1.975 179.625 177.584 0.110 0.000 1.169 109 A CA 1.739 53.862 52.037 0.143 0.000 0.635 109 A CB -0.598 18.469 19.000 0.112 0.000 0.810 109 A HN 0.420 nan 8.150 nan 0.000 0.446 110 D N 0.241 120.666 120.400 0.042 0.000 2.182 110 D HA -0.152 4.496 4.640 0.013 0.000 0.201 110 D C 1.777 178.121 176.300 0.074 0.000 0.986 110 D CA 1.243 55.273 54.000 0.049 0.000 0.847 110 D CB -0.352 40.465 40.800 0.027 0.000 0.942 110 D HN 0.584 nan 8.370 nan 0.000 0.467 111 I N 0.961 121.578 120.570 0.079 0.000 2.286 111 I HA -0.190 3.988 4.170 0.013 0.000 0.245 111 I C 2.496 178.727 176.117 0.191 0.000 1.104 111 I CA 0.869 62.244 61.300 0.126 0.000 1.397 111 I CB -0.212 37.859 38.000 0.119 0.000 1.072 111 I HN -0.079 nan 8.210 nan 0.000 0.417 112 A N 1.474 124.466 122.820 0.287 0.000 1.930 112 A HA -0.222 4.106 4.320 0.013 0.000 0.217 112 A C 2.195 179.854 177.584 0.125 0.000 1.175 112 A CA 1.820 53.990 52.037 0.223 0.000 0.627 112 A CB -0.674 18.473 19.000 0.246 0.000 0.815 112 A HN 0.627 nan 8.150 nan 0.000 0.443 113 E N -0.334 119.936 120.200 0.115 0.000 2.106 113 E HA -0.197 4.161 4.350 0.013 0.000 0.192 113 E C 2.099 178.739 176.600 0.067 0.000 0.984 113 E CA 1.115 57.562 56.400 0.078 0.000 0.806 113 E CB -0.337 29.404 29.700 0.068 0.000 0.750 113 E HN 0.568 nan 8.360 nan 0.000 0.458 114 R N 1.232 121.777 120.500 0.074 0.000 2.120 114 R HA -0.007 4.341 4.340 0.013 0.000 0.234 114 R C 0.480 176.818 176.300 0.064 0.000 1.123 114 R CA 1.083 57.223 56.100 0.067 0.000 0.975 114 R CB -0.343 30.000 30.300 0.072 0.000 0.866 114 R HN 0.293 nan 8.270 nan 0.000 0.446 115 G N -1.378 107.463 108.800 0.068 0.000 2.733 115 G HA2 0.230 4.198 3.960 0.013 0.000 0.686 115 G HA3 0.230 4.198 3.960 0.013 0.000 0.686 115 G C -0.022 174.915 174.900 0.061 0.000 1.373 115 G CA -0.493 44.641 45.100 0.057 0.000 0.838 115 G HN 0.818 nan 8.290 nan 0.000 0.588 116 G N 0.599 109.429 108.800 0.050 0.000 2.603 116 G HA2 0.400 4.368 3.960 0.013 0.000 0.686 116 G HA3 0.400 4.368 3.960 0.013 0.000 0.686 116 G C -0.480 174.448 174.900 0.047 0.000 1.286 116 G CA 0.346 45.474 45.100 0.047 0.000 0.871 116 G HN 1.365 nan 8.290 nan 0.000 0.568 117 D N -0.862 119.561 120.400 0.038 0.000 2.382 117 D HA 0.432 5.080 4.640 0.013 0.000 0.240 117 D C 0.645 176.986 176.300 0.068 0.000 1.146 117 D CA 0.191 54.216 54.000 0.042 0.000 0.897 117 D CB 1.511 42.328 40.800 0.028 0.000 1.197 117 D HN 0.484 nan 8.370 nan 0.000 0.432 118 V N 1.768 121.731 119.914 0.081 0.000 2.435 118 V HA 0.254 4.382 4.120 0.013 0.000 0.290 118 V C 0.185 176.345 176.094 0.110 0.000 1.030 118 V CA -0.843 61.523 62.300 0.110 0.000 0.881 118 V CB 1.890 33.806 31.823 0.155 0.000 0.983 118 V HN 0.208 nan 8.190 nan 0.000 0.445 119 V N 5.817 125.801 119.914 0.115 0.000 2.383 119 V HA 0.377 4.505 4.120 0.013 0.000 0.275 119 V C -0.095 176.073 176.094 0.124 0.000 1.036 119 V CA -0.384 62.010 62.300 0.157 0.000 0.889 119 V CB 1.666 33.554 31.823 0.109 0.000 0.985 119 V HN 0.641 nan 8.190 nan 0.000 0.459 120 V N 6.884 126.868 119.914 0.117 0.000 2.384 120 V HA 0.469 4.597 4.120 0.013 0.000 0.287 120 V C -0.099 176.024 176.094 0.049 0.000 1.020 120 V CA -0.565 61.750 62.300 0.024 0.000 0.850 120 V CB 1.534 33.275 31.823 -0.137 0.000 0.987 120 V HN 0.612 nan 8.190 nan 0.000 0.436 121 L N 3.942 125.188 121.223 0.039 0.000 2.295 121 L HA 0.603 4.951 4.340 0.013 0.000 0.285 121 L C -0.492 176.377 176.870 -0.001 0.000 1.035 121 L CA -0.322 54.543 54.840 0.042 0.000 0.806 121 L CB 1.527 43.601 42.059 0.026 0.000 1.214 121 L HN 0.575 nan 8.230 nan 0.000 0.426 122 D N 2.325 122.716 120.400 -0.015 0.000 2.446 122 D HA 0.433 5.081 4.640 0.013 0.000 0.251 122 D C 0.775 177.107 176.300 0.053 0.000 1.137 122 D CA 0.236 54.248 54.000 0.020 0.000 0.890 122 D CB 1.279 42.044 40.800 -0.059 0.000 1.071 122 D HN 0.744 nan 8.370 nan 0.000 0.528 123 G N 2.450 111.287 108.800 0.062 0.000 2.157 123 G HA2 -0.225 3.743 3.960 0.013 0.000 0.248 123 G HA3 -0.225 3.743 3.960 0.013 0.000 0.248 123 G C 0.246 175.165 174.900 0.032 0.000 0.979 123 G CA 0.153 45.283 45.100 0.049 0.000 0.650 123 G HN 0.554 nan 8.290 nan 0.000 0.529 124 V N 0.744 120.674 119.914 0.027 0.000 2.439 124 V HA 0.361 4.489 4.120 0.013 0.000 0.271 124 V C 1.219 177.317 176.094 0.006 0.000 1.040 124 V CA 1.079 63.386 62.300 0.013 0.000 1.002 124 V CB 1.237 33.062 31.823 0.003 0.000 1.000 124 V HN 0.425 nan 8.190 nan 0.000 0.477 125 K N 3.716 124.118 120.400 0.003 0.000 2.435 125 K HA 0.396 4.724 4.320 0.013 0.000 0.199 125 K C 0.336 176.932 176.600 -0.006 0.000 1.153 125 K CA -0.079 56.208 56.287 0.001 0.000 0.974 125 K CB 0.700 33.203 32.500 0.006 0.000 0.997 125 K HN 0.504 nan 8.250 nan 0.000 0.547 126 I N 3.391 123.954 120.570 -0.010 0.000 2.494 126 I HA -0.086 4.092 4.170 0.013 0.000 0.289 126 I C 1.719 177.824 176.117 -0.021 0.000 1.106 126 I CA -0.246 61.046 61.300 -0.014 0.000 1.369 126 I CB 1.095 39.086 38.000 -0.015 0.000 1.410 126 I HN -0.040 nan 8.210 nan 0.000 0.523 127 V N 3.707 123.608 119.914 -0.021 0.000 2.594 127 V HA -0.108 4.020 4.120 0.013 0.000 0.253 127 V C 2.121 178.196 176.094 -0.032 0.000 1.069 127 V CA 1.822 64.106 62.300 -0.026 0.000 1.082 127 V CB -1.269 30.539 31.823 -0.025 0.000 0.680 127 V HN 0.897 nan 8.190 nan 0.000 0.469 128 G N 0.611 109.393 108.800 -0.030 0.000 2.422 128 G HA2 -0.233 3.735 3.960 0.013 0.000 0.218 128 G HA3 -0.233 3.735 3.960 0.013 0.000 0.218 128 G C 1.420 176.294 174.900 -0.043 0.000 1.146 128 G CA 0.955 46.035 45.100 -0.034 0.000 0.769 128 G HN 0.552 nan 8.290 nan 0.000 0.547 129 N N 0.829 119.503 118.700 -0.044 0.000 2.106 129 N HA -0.048 4.700 4.740 0.013 0.000 0.188 129 N C 2.271 177.741 175.510 -0.066 0.000 1.029 129 N CA 0.854 53.871 53.050 -0.056 0.000 0.848 129 N CB -0.331 38.126 38.487 -0.050 0.000 1.007 129 N HN 0.348 nan 8.380 nan 0.000 0.423 130 I N 0.753 121.290 120.570 -0.054 0.000 2.118 130 I HA -0.217 3.961 4.170 0.013 0.000 0.241 130 I C 2.461 178.540 176.117 -0.063 0.000 1.070 130 I CA 1.542 62.809 61.300 -0.056 0.000 1.327 130 I CB -0.793 37.181 38.000 -0.042 0.000 1.034 130 I HN 0.161 nan 8.210 nan 0.000 0.405 131 G N 0.357 109.123 108.800 -0.056 0.000 2.418 131 G HA2 -0.228 3.740 3.960 0.013 0.000 0.217 131 G HA3 -0.228 3.740 3.960 0.013 0.000 0.217 131 G C 1.859 176.719 174.900 -0.067 0.000 1.158 131 G CA 0.847 45.914 45.100 -0.054 0.000 0.771 131 G HN 0.509 nan 8.290 nan 0.000 0.545 132 A N 0.641 123.417 122.820 -0.073 0.000 1.933 132 A HA 0.073 4.401 4.320 0.013 0.000 0.218 132 A C 2.389 179.908 177.584 -0.109 0.000 1.175 132 A CA 1.213 53.196 52.037 -0.090 0.000 0.628 132 A CB -0.326 18.625 19.000 -0.082 0.000 0.814 132 A HN 0.383 nan 8.150 nan 0.000 0.444 133 I N -0.511 119.992 120.570 -0.112 0.000 2.315 133 I HA -0.201 3.977 4.170 0.013 0.000 0.248 133 I C 2.305 178.358 176.117 -0.107 0.000 1.117 133 I CA 0.893 62.112 61.300 -0.134 0.000 1.404 133 I CB -0.255 37.650 38.000 -0.159 0.000 1.071 133 I HN 0.146 nan 8.210 nan 0.000 0.419 134 V N 0.961 120.825 119.914 -0.083 0.000 2.332 134 V HA -0.304 3.824 4.120 0.013 0.000 0.248 134 V C 2.559 178.606 176.094 -0.079 0.000 1.055 134 V CA 1.953 64.218 62.300 -0.057 0.000 1.038 134 V CB -0.752 31.048 31.823 -0.038 0.000 0.651 134 V HN 0.395 nan 8.190 nan 0.000 0.450 135 R N -0.501 119.913 120.500 -0.143 0.000 2.075 135 R HA -0.113 4.235 4.340 0.013 0.000 0.232 135 R C 2.413 178.591 176.300 -0.204 0.000 1.126 135 R CA 1.834 57.764 56.100 -0.284 0.000 0.963 135 R CB -0.758 29.341 30.300 -0.335 0.000 0.858 135 R HN 0.492 nan 8.270 nan 0.000 0.435 136 T N 0.628 115.098 114.554 -0.140 0.000 2.708 136 T HA -0.124 4.234 4.350 0.013 0.000 0.266 136 T C 2.016 176.681 174.700 -0.059 0.000 1.037 136 T CA 1.731 63.772 62.100 -0.098 0.000 1.146 136 T CB -0.176 68.628 68.868 -0.107 0.000 0.865 136 T HN 0.199 nan 8.240 nan 0.000 0.435 137 S N 1.185 116.850 115.700 -0.059 0.000 2.382 137 S HA -0.034 4.444 4.470 0.013 0.000 0.228 137 S C 1.880 176.493 174.600 0.022 0.000 1.027 137 S CA 0.576 58.764 58.200 -0.018 0.000 0.991 137 S CB -0.427 62.762 63.200 -0.018 0.000 0.823 137 S HN 0.193 nan 8.310 nan 0.000 0.469 138 L N 2.115 123.346 121.223 0.014 0.000 2.005 138 L HA 0.132 4.480 4.340 0.013 0.000 0.207 138 L C 2.439 179.355 176.870 0.076 0.000 1.072 138 L CA 2.006 56.882 54.840 0.061 0.000 0.744 138 L CB -1.585 40.522 42.059 0.081 0.000 0.895 138 L HN 0.248 nan 8.230 nan 0.000 0.433 139 A N -0.834 121.999 122.820 0.022 0.000 1.978 139 A HA -0.143 4.185 4.320 0.013 0.000 0.220 139 A C 2.115 179.818 177.584 0.199 0.000 1.170 139 A CA 1.815 53.889 52.037 0.062 0.000 0.636 139 A CB -0.663 18.331 19.000 -0.011 0.000 0.810 139 A HN 0.494 nan 8.150 nan 0.000 0.448 140 L N -1.646 119.676 121.223 0.165 0.000 2.667 140 L HA 0.273 4.621 4.340 0.013 0.000 0.232 140 L C 1.403 178.355 176.870 0.136 0.000 1.138 140 L CA 0.458 55.402 54.840 0.173 0.000 0.921 140 L CB 0.025 42.099 42.059 0.025 0.000 1.180 140 L HN 0.580 nan 8.230 nan 0.000 0.487 141 G N 0.538 109.477 108.800 0.232 0.000 2.131 141 G HA2 -0.228 3.740 3.960 0.013 0.000 0.223 141 G HA3 -0.228 3.740 3.960 0.013 0.000 0.223 141 G C 0.384 175.350 174.900 0.111 0.000 0.990 141 G CA 0.004 45.244 45.100 0.233 0.000 0.671 141 G HN 0.457 nan 8.290 nan 0.000 0.521 142 A N -0.136 122.727 122.820 0.072 0.000 2.425 142 A HA 0.820 5.147 4.320 0.013 0.000 0.242 142 A C 1.800 179.428 177.584 0.073 0.000 1.077 142 A CA 0.904 52.975 52.037 0.057 0.000 0.781 142 A CB 0.391 19.418 19.000 0.046 0.000 1.020 142 A HN 1.765 nan 8.150 nan 0.000 0.494 143 A N 1.385 124.249 122.820 0.073 0.000 1.902 143 A HA 0.414 4.742 4.320 0.013 0.000 0.217 143 A C 1.309 178.941 177.584 0.080 0.000 1.181 143 A CA 2.065 54.151 52.037 0.081 0.000 0.623 143 A CB -0.600 18.454 19.000 0.089 0.000 0.818 143 A HN 2.374 nan 8.150 nan 0.000 0.443 144 G N -2.595 106.251 108.800 0.076 0.000 2.342 144 G HA2 0.472 4.440 3.960 0.013 0.000 0.297 144 G HA3 0.472 4.440 3.960 0.013 0.000 0.297 144 G C -1.605 173.331 174.900 0.059 0.000 1.313 144 G CA -0.541 44.598 45.100 0.065 0.000 0.830 144 G HN 0.274 nan 8.290 nan 0.000 0.506 145 I N 0.117 120.712 120.570 0.042 0.000 2.533 145 I HA 0.493 4.671 4.170 0.013 0.000 0.290 145 I C -0.559 175.573 176.117 0.025 0.000 1.056 145 I CA -1.075 60.245 61.300 0.034 0.000 1.057 145 I CB 2.441 40.448 38.000 0.013 0.000 1.240 145 I HN 0.261 nan 8.210 nan 0.000 0.423 146 V N 7.062 126.999 119.914 0.039 0.000 2.417 146 V HA 0.431 4.559 4.120 0.013 0.000 0.291 146 V C -0.161 175.957 176.094 0.040 0.000 1.024 146 V CA -0.545 61.775 62.300 0.032 0.000 0.861 146 V CB 1.660 33.523 31.823 0.067 0.000 0.985 146 V HN 0.441 nan 8.190 nan 0.000 0.436 147 L N 5.823 127.064 121.223 0.031 0.000 2.276 147 L HA 0.573 4.920 4.340 0.013 0.000 0.286 147 L C -0.576 176.327 176.870 0.055 0.000 1.024 147 L CA -0.588 54.272 54.840 0.033 0.000 0.826 147 L CB 1.591 43.659 42.059 0.014 0.000 1.211 147 L HN 0.354 nan 8.230 nan 0.000 0.422 148 V N 2.136 122.099 119.914 0.082 0.000 2.398 148 V HA 0.239 4.367 4.120 0.013 0.000 0.286 148 V C -0.004 176.143 176.094 0.089 0.000 1.026 148 V CA -0.303 62.068 62.300 0.117 0.000 0.868 148 V CB 1.373 33.337 31.823 0.235 0.000 0.982 148 V HN 0.802 nan 8.190 nan 0.000 0.443 149 D N 2.806 123.248 120.400 0.070 0.000 2.772 149 D HA -0.170 4.478 4.640 0.013 0.000 0.233 149 D C 1.514 177.837 176.300 0.039 0.000 1.143 149 D CA 1.317 55.349 54.000 0.054 0.000 0.700 149 D CB -0.697 40.142 40.800 0.066 0.000 1.076 149 D HN 0.872 nan 8.370 nan 0.000 0.430 150 S N -1.216 114.502 115.700 0.031 0.000 2.496 150 S HA -0.000 4.478 4.470 0.013 0.000 0.224 150 S C 0.789 175.397 174.600 0.013 0.000 0.996 150 S CA 0.584 58.796 58.200 0.019 0.000 0.927 150 S CB 0.473 63.681 63.200 0.013 0.000 0.774 150 S HN 0.158 nan 8.310 nan 0.000 0.524 151 D N 0.284 120.693 120.400 0.015 0.000 2.981 151 D HA -0.095 4.553 4.640 0.013 0.000 0.223 151 D C -0.796 175.508 176.300 0.007 0.000 1.151 151 D CA 0.680 54.686 54.000 0.011 0.000 0.827 151 D CB -1.853 38.953 40.800 0.009 0.000 1.101 151 D HN 0.474 nan 8.370 nan 0.000 0.426 152 L N -0.517 120.710 121.223 0.007 0.000 2.331 152 L HA 0.677 5.025 4.340 0.013 0.000 0.275 152 L C 1.595 178.470 176.870 0.009 0.000 1.022 152 L CA -0.263 54.580 54.840 0.005 0.000 0.812 152 L CB 1.573 43.633 42.059 0.000 0.000 1.257 152 L HN -0.016 nan 8.230 nan 0.000 0.435 153 A N 1.254 124.080 122.820 0.010 0.000 1.878 153 A HA 0.108 4.436 4.320 0.013 0.000 0.213 153 A C 0.844 178.438 177.584 0.016 0.000 1.192 153 A CA 1.397 53.441 52.037 0.012 0.000 0.619 153 A CB -0.119 18.888 19.000 0.012 0.000 0.837 153 A HN 0.719 nan 8.150 nan 0.000 0.446 154 T N -3.399 111.167 114.554 0.020 0.000 2.903 154 T HA 0.486 4.844 4.350 0.013 0.000 0.299 154 T C 0.839 175.554 174.700 0.026 0.000 1.093 154 T CA -0.022 62.096 62.100 0.031 0.000 1.002 154 T CB 1.144 70.040 68.868 0.047 0.000 1.127 154 T HN 0.630 nan 8.240 nan 0.000 0.488 155 I N -0.326 120.263 120.570 0.032 0.000 2.700 155 I HA 0.195 4.373 4.170 0.013 0.000 0.261 155 I C 2.112 178.218 176.117 -0.019 0.000 1.219 155 I CA 1.012 62.308 61.300 -0.006 0.000 1.463 155 I CB -0.484 37.509 38.000 -0.011 0.000 1.092 155 I HN 0.669 nan 8.210 nan 0.000 0.452 156 A N 0.796 123.671 122.820 0.091 0.000 2.235 156 A HA -0.071 4.257 4.320 0.013 0.000 0.208 156 A C 0.946 178.578 177.584 0.079 0.000 1.172 156 A CA 0.105 52.245 52.037 0.171 0.000 0.786 156 A CB -0.798 18.359 19.000 0.262 0.000 0.804 156 A HN 0.581 nan 8.150 nan 0.000 0.479 157 D N 0.470 120.887 120.400 0.027 0.000 2.531 157 D HA -0.036 4.612 4.640 0.013 0.000 0.239 157 D C 1.027 177.330 176.300 0.004 0.000 1.144 157 D CA 0.194 54.202 54.000 0.014 0.000 0.869 157 D CB 0.407 41.207 40.800 -0.001 0.000 1.160 157 D HN 0.347 nan 8.370 nan 0.000 0.484 158 R N 3.215 123.723 120.500 0.013 0.000 2.159 158 R HA -0.156 4.192 4.340 0.013 0.000 0.237 158 R C 2.175 178.469 176.300 -0.011 0.000 1.131 158 R CA 1.074 57.179 56.100 0.008 0.000 0.982 158 R CB 0.098 30.403 30.300 0.007 0.000 0.868 158 R HN 0.487 nan 8.270 nan 0.000 0.453 159 R N 0.186 120.676 120.500 -0.016 0.000 2.073 159 R HA -0.121 4.227 4.340 0.013 0.000 0.234 159 R C 2.226 178.509 176.300 -0.029 0.000 1.134 159 R CA 1.103 57.189 56.100 -0.023 0.000 0.952 159 R CB -0.383 29.905 30.300 -0.020 0.000 0.850 159 R HN 0.094 nan 8.270 nan 0.000 0.433 160 L N 1.009 122.210 121.223 -0.036 0.000 2.093 160 L HA -0.078 4.270 4.340 0.013 0.000 0.208 160 L C 1.883 178.711 176.870 -0.071 0.000 1.085 160 L CA 1.469 56.276 54.840 -0.055 0.000 0.755 160 L CB -0.355 41.664 42.059 -0.067 0.000 0.904 160 L HN 0.168 nan 8.230 nan 0.000 0.435 161 L N -0.748 120.434 121.223 -0.068 0.000 2.013 161 L HA -0.285 4.063 4.340 0.013 0.000 0.212 161 L C 2.815 179.675 176.870 -0.018 0.000 1.073 161 L CA 1.865 56.669 54.840 -0.061 0.000 0.753 161 L CB -0.418 41.642 42.059 0.003 0.000 0.890 161 L HN 0.310 nan 8.230 nan 0.000 0.432 162 R N -0.416 120.077 120.500 -0.011 0.000 2.062 162 R HA -0.095 4.253 4.340 0.013 0.000 0.229 162 R C 2.347 178.646 176.300 -0.003 0.000 1.128 162 R CA 1.264 57.362 56.100 -0.003 0.000 0.960 162 R CB -0.237 30.053 30.300 -0.018 0.000 0.855 162 R HN 0.331 nan 8.270 nan 0.000 0.432 163 A N 0.183 122.993 122.820 -0.017 0.000 1.972 163 A HA -0.151 4.177 4.320 0.013 0.000 0.219 163 A C 1.987 179.563 177.584 -0.014 0.000 1.169 163 A CA 1.849 53.874 52.037 -0.019 0.000 0.635 163 A CB -0.530 18.453 19.000 -0.029 0.000 0.810 163 A HN 0.532 nan 8.150 nan 0.000 0.446 164 S N -1.606 114.088 115.700 -0.011 0.000 2.603 164 S HA 0.104 4.582 4.470 0.013 0.000 0.220 164 S C 0.825 175.494 174.600 0.114 0.000 0.967 164 S CA 0.503 58.713 58.200 0.016 0.000 0.920 164 S CB -0.368 62.823 63.200 -0.015 0.000 0.773 164 S HN 0.512 nan 8.310 nan 0.000 0.529 165 R N 0.266 120.824 120.500 0.095 0.000 3.641 165 R HA -0.161 4.187 4.340 0.013 0.000 0.286 165 R C 0.965 177.376 176.300 0.185 0.000 1.153 165 R CA 0.439 56.631 56.100 0.154 0.000 0.775 165 R CB -2.321 28.099 30.300 0.201 0.000 1.215 165 R HN 1.048 nan 8.270 nan 0.000 0.474 166 G N -1.680 107.177 108.800 0.096 0.000 2.147 166 G HA2 -0.367 3.601 3.960 0.013 0.000 0.244 166 G HA3 -0.367 3.601 3.960 0.013 0.000 0.244 166 G C 0.174 175.042 174.900 -0.053 0.000 1.005 166 G CA 0.447 45.564 45.100 0.028 0.000 0.713 166 G HN 0.507 nan 8.290 nan 0.000 0.515 167 Y N -1.158 119.118 120.300 -0.040 0.000 2.449 167 Y HA 0.332 4.888 4.550 0.011 0.000 0.254 167 Y C 2.437 178.281 175.900 -0.093 0.000 1.140 167 Y CA 0.708 58.792 58.100 -0.028 0.000 1.272 167 Y CB 0.621 39.069 38.460 -0.019 0.000 1.114 167 Y HN 0.245 nan 8.280 nan 0.000 0.525 168 V N -0.238 119.598 119.914 -0.130 0.000 2.828 168 V HA -0.272 3.856 4.120 0.013 0.000 0.260 168 V C 1.027 176.920 176.094 -0.335 0.000 1.101 168 V CA 1.965 64.077 62.300 -0.314 0.000 1.123 168 V CB -0.434 31.067 31.823 -0.536 0.000 0.704 168 V HN 0.343 nan 8.190 nan 0.000 0.493 169 F N -0.802 119.174 119.950 0.043 0.000 2.678 169 F HA 0.297 4.833 4.527 0.015 0.000 0.305 169 F C 2.153 177.969 175.800 0.027 0.000 1.090 169 F CA 0.368 58.382 58.000 0.022 0.000 1.272 169 F CB -0.176 38.826 39.000 0.004 0.000 1.060 169 F HN 0.037 nan 8.300 nan 0.000 0.576 170 S N 0.698 116.498 115.700 0.167 0.000 2.528 170 S HA 0.257 4.735 4.470 0.013 0.000 0.219 170 S C 0.453 175.132 174.600 0.132 0.000 0.985 170 S CA 0.084 58.365 58.200 0.135 0.000 0.914 170 S CB -0.182 63.092 63.200 0.124 0.000 0.776 170 S HN 0.349 nan 8.310 nan 0.000 0.526 171 L N -2.025 119.271 121.223 0.122 0.000 2.479 171 L HA 0.712 5.060 4.340 0.013 0.000 0.255 171 L C -3.451 173.472 176.870 0.088 0.000 1.026 171 L CA -2.783 52.117 54.840 0.099 0.000 0.842 171 L CB 1.239 43.354 42.059 0.092 0.000 1.444 171 L HN -0.343 nan 8.230 nan 0.000 0.409 172 P HA 0.220 nan 4.420 nan 0.000 0.270 172 P C -0.947 176.379 177.300 0.043 0.000 1.242 172 P CA 0.011 63.147 63.100 0.060 0.000 0.768 172 P CB 1.022 32.751 31.700 0.048 0.000 0.820 173 V N 5.304 125.241 119.914 0.038 0.000 2.487 173 V HA 0.430 4.558 4.120 0.013 0.000 0.298 173 V C 0.001 176.100 176.094 0.009 0.000 1.028 173 V CA -0.619 61.689 62.300 0.014 0.000 0.860 173 V CB 2.231 34.050 31.823 -0.007 0.000 0.991 173 V HN 0.194 nan 8.190 nan 0.000 0.427 174 V N 5.666 125.575 119.914 -0.008 0.000 2.638 174 V HA 0.474 4.602 4.120 0.013 0.000 0.306 174 V C -0.290 175.795 176.094 -0.016 0.000 1.052 174 V CA -0.658 61.628 62.300 -0.022 0.000 0.885 174 V CB 1.987 33.769 31.823 -0.069 0.000 0.999 174 V HN 0.684 nan 8.190 nan 0.000 0.424 175 L N 4.142 125.360 121.223 -0.008 0.000 2.367 175 L HA 0.777 5.125 4.340 0.013 0.000 0.275 175 L C 0.465 177.331 176.870 -0.006 0.000 1.129 175 L CA 0.208 55.049 54.840 0.001 0.000 0.839 175 L CB 0.923 42.986 42.059 0.007 0.000 1.133 175 L HN 0.834 nan 8.230 nan 0.000 0.453 176 A N 2.425 125.252 122.820 0.012 0.000 2.527 176 A HA 0.673 5.001 4.320 0.013 0.000 0.293 176 A C -1.390 176.216 177.584 0.037 0.000 1.117 176 A CA -0.830 51.215 52.037 0.014 0.000 0.723 176 A CB 1.371 20.376 19.000 0.010 0.000 1.313 176 A HN 0.642 nan 8.150 nan 0.000 0.411 177 D N 0.055 120.471 120.400 0.027 0.000 2.313 177 D HA 0.421 5.069 4.640 0.013 0.000 0.247 177 D C 1.207 177.525 176.300 0.030 0.000 1.094 177 D CA -0.438 53.578 54.000 0.027 0.000 0.925 177 D CB 0.783 41.587 40.800 0.008 0.000 1.188 177 D HN 0.561 nan 8.370 nan 0.000 0.430 178 R N 0.694 121.202 120.500 0.013 0.000 2.097 178 R HA -0.197 4.151 4.340 0.013 0.000 0.236 178 R C 1.484 177.676 176.300 -0.181 0.000 1.135 178 R CA 1.601 57.654 56.100 -0.079 0.000 0.934 178 R CB 0.024 30.253 30.300 -0.118 0.000 0.846 178 R HN 0.546 nan 8.270 nan 0.000 0.431 179 E N -0.106 120.019 120.200 -0.125 0.000 2.085 179 E HA -0.268 4.090 4.350 0.013 0.000 0.194 179 E C 1.958 178.529 176.600 -0.049 0.000 0.994 179 E CA 1.342 57.678 56.400 -0.107 0.000 0.801 179 E CB -0.127 29.534 29.700 -0.065 0.000 0.743 179 E HN 0.472 nan 8.360 nan 0.000 0.453 180 E N 0.744 120.937 120.200 -0.012 0.000 2.049 180 E HA -0.257 4.101 4.350 0.013 0.000 0.198 180 E C 2.095 178.746 176.600 0.085 0.000 1.007 180 E CA 1.284 57.703 56.400 0.031 0.000 0.809 180 E CB -0.105 29.608 29.700 0.021 0.000 0.749 180 E HN 0.210 nan 8.360 nan 0.000 0.450 181 A N 0.473 123.349 122.820 0.094 0.000 1.883 181 A HA -0.166 4.162 4.320 0.013 0.000 0.217 181 A C 2.455 180.179 177.584 0.234 0.000 1.186 181 A CA 1.690 53.856 52.037 0.216 0.000 0.624 181 A CB -0.809 18.372 19.000 0.301 0.000 0.822 181 A HN 0.256 nan 8.150 nan 0.000 0.444 182 V N -0.113 119.824 119.914 0.039 0.000 2.343 182 V HA -0.224 3.904 4.120 0.013 0.000 0.247 182 V C 2.809 178.925 176.094 0.037 0.000 1.051 182 V CA 2.333 64.629 62.300 -0.007 0.000 1.036 182 V CB -0.733 30.966 31.823 -0.206 0.000 0.654 182 V HN 0.576 nan 8.190 nan 0.000 0.451 183 S N -0.145 115.581 115.700 0.042 0.000 2.368 183 S HA -0.198 4.280 4.470 0.013 0.000 0.225 183 S C 1.779 176.435 174.600 0.094 0.000 1.030 183 S CA 1.913 60.143 58.200 0.051 0.000 0.999 183 S CB -0.472 62.755 63.200 0.045 0.000 0.844 183 S HN 0.672 nan 8.310 nan 0.000 0.459 184 F N 2.509 122.468 119.950 0.015 0.000 2.134 184 F HA -0.061 4.476 4.527 0.017 0.000 0.299 184 F C 1.719 177.538 175.800 0.032 0.000 1.097 184 F CA 1.250 59.265 58.000 0.026 0.000 1.264 184 F CB -0.441 38.581 39.000 0.036 0.000 1.001 184 F HN 0.079 nan 8.300 nan 0.000 0.479 185 L N 0.040 121.150 121.223 -0.189 0.000 2.093 185 L HA -0.165 4.183 4.340 0.013 0.000 0.208 185 L C 2.791 179.535 176.870 -0.211 0.000 1.085 185 L CA 1.353 56.015 54.840 -0.297 0.000 0.755 185 L CB -0.775 41.272 42.059 -0.019 0.000 0.904 185 L HN 0.146 nan 8.230 nan 0.000 0.435 186 R N 1.024 121.460 120.500 -0.106 0.000 2.088 186 R HA -0.200 4.148 4.340 0.013 0.000 0.232 186 R C 1.721 177.965 176.300 -0.095 0.000 1.136 186 R CA 2.380 58.435 56.100 -0.075 0.000 0.926 186 R CB -0.319 29.959 30.300 -0.037 0.000 0.837 186 R HN 0.490 nan 8.270 nan 0.000 0.429 187 D N -0.537 119.808 120.400 -0.091 0.000 2.392 187 D HA -0.091 4.557 4.640 0.013 0.000 0.228 187 D C 0.706 176.937 176.300 -0.115 0.000 1.003 187 D CA 0.571 54.526 54.000 -0.075 0.000 0.917 187 D CB -0.250 40.530 40.800 -0.033 0.000 0.890 187 D HN 0.218 nan 8.370 nan 0.000 0.532 188 N N 0.575 119.149 118.700 -0.209 0.000 2.236 188 N HA -0.035 4.713 4.740 0.013 0.000 0.196 188 N C -0.495 174.920 175.510 -0.158 0.000 1.114 188 N CA 0.166 53.081 53.050 -0.225 0.000 0.859 188 N CB 0.426 38.653 38.487 -0.434 0.000 0.982 188 N HN 0.029 nan 8.380 nan 0.000 0.493 189 D N 0.868 121.193 120.400 -0.124 0.000 2.723 189 D HA -0.181 4.467 4.640 0.013 0.000 0.236 189 D C -0.293 175.957 176.300 -0.084 0.000 1.138 189 D CA 0.700 54.650 54.000 -0.083 0.000 0.676 189 D CB -1.449 39.316 40.800 -0.058 0.000 1.069 189 D HN 0.407 nan 8.370 nan 0.000 0.430 190 I N 0.613 121.115 120.570 -0.113 0.000 2.337 190 I HA 0.359 4.537 4.170 0.013 0.000 0.285 190 I C 0.937 177.022 176.117 -0.054 0.000 1.041 190 I CA -0.562 60.684 61.300 -0.090 0.000 1.199 190 I CB 1.264 39.184 38.000 -0.133 0.000 1.370 190 I HN 0.057 nan 8.210 nan 0.000 0.470 191 A N 7.330 130.129 122.820 -0.036 0.000 2.511 191 A HA 0.447 4.775 4.320 0.013 0.000 0.242 191 A C -0.388 177.189 177.584 -0.013 0.000 1.069 191 A CA -0.101 51.923 52.037 -0.022 0.000 0.763 191 A CB 0.144 19.131 19.000 -0.022 0.000 1.001 191 A HN 0.668 nan 8.150 nan 0.000 0.498 192 L N 1.530 122.753 121.223 0.001 0.000 2.329 192 L HA 0.856 5.204 4.340 0.013 0.000 0.279 192 L C -0.388 176.468 176.870 -0.024 0.000 1.014 192 L CA -0.505 54.335 54.840 0.000 0.000 0.814 192 L CB 1.388 43.482 42.059 0.058 0.000 1.257 192 L HN 0.655 nan 8.230 nan 0.000 0.424 193 M N 3.073 122.631 119.600 -0.070 0.000 2.598 193 M HA 0.627 5.115 4.480 0.013 0.000 0.317 193 M C -1.041 175.159 176.300 -0.167 0.000 1.179 193 M CA -0.952 54.292 55.300 -0.094 0.000 0.936 193 M CB 2.508 35.050 32.600 -0.096 0.000 1.713 193 M HN 0.442 nan 8.290 nan 0.000 0.460 194 V N 2.656 122.480 119.914 -0.150 0.000 2.435 194 V HA 0.349 4.477 4.120 0.013 0.000 0.290 194 V C -0.505 175.455 176.094 -0.223 0.000 1.030 194 V CA -0.780 61.398 62.300 -0.204 0.000 0.881 194 V CB 1.912 33.671 31.823 -0.106 0.000 0.983 194 V HN 0.642 nan 8.190 nan 0.000 0.445 195 L N 5.273 126.290 121.223 -0.342 0.000 2.313 195 L HA 0.538 4.886 4.340 0.013 0.000 0.282 195 L C -0.259 176.544 176.870 -0.111 0.000 1.092 195 L CA 1.080 55.775 54.840 -0.241 0.000 0.831 195 L CB 0.386 42.262 42.059 -0.306 0.000 1.159 195 L HN 0.723 nan 8.230 nan 0.000 0.442 196 D N 0.874 121.237 120.400 -0.061 0.000 2.694 196 D HA 0.215 4.863 4.640 0.013 0.000 0.260 196 D C -0.932 175.359 176.300 -0.015 0.000 1.250 196 D CA -0.169 53.815 54.000 -0.028 0.000 0.763 196 D CB 1.686 42.469 40.800 -0.028 0.000 1.311 196 D HN 0.517 nan 8.370 nan 0.000 0.420 197 T N -1.147 113.404 114.554 -0.005 0.000 2.813 197 T HA 0.364 4.722 4.350 0.013 0.000 0.297 197 T C 0.036 174.733 174.700 -0.005 0.000 1.036 197 T CA 0.254 62.353 62.100 -0.002 0.000 1.044 197 T CB 0.199 69.069 68.868 0.002 0.000 0.993 197 T HN 0.553 nan 8.240 nan 0.000 0.535 198 D N -1.652 118.746 120.400 -0.004 0.000 2.810 198 D HA -0.033 4.614 4.640 0.013 0.000 0.224 198 D C 0.333 176.628 176.300 -0.008 0.000 1.222 198 D CA 0.870 54.868 54.000 -0.004 0.000 0.698 198 D CB -1.582 39.217 40.800 -0.003 0.000 0.961 198 D HN 0.924 nan 8.370 nan 0.000 0.403 199 G N -0.558 108.236 108.800 -0.011 0.000 2.531 199 G HA2 0.392 4.360 3.960 0.013 0.000 0.313 199 G HA3 0.392 4.360 3.960 0.013 0.000 0.313 199 G C 0.422 175.314 174.900 -0.014 0.000 1.238 199 G CA -0.259 44.831 45.100 -0.015 0.000 0.994 199 G HN 0.137 nan 8.290 nan 0.000 0.493 200 D N -1.452 118.938 120.400 -0.016 0.000 2.144 200 D HA -0.047 4.600 4.640 0.013 0.000 0.199 200 D C 0.869 177.160 176.300 -0.016 0.000 0.984 200 D CA 0.998 54.989 54.000 -0.015 0.000 0.834 200 D CB -0.044 40.745 40.800 -0.017 0.000 0.955 200 D HN 0.179 nan 8.370 nan 0.000 0.465 201 L N -0.981 120.231 121.223 -0.019 0.000 2.354 201 L HA 0.606 4.954 4.340 0.013 0.000 0.264 201 L C 0.504 177.363 176.870 -0.017 0.000 1.008 201 L CA -1.262 53.566 54.840 -0.019 0.000 0.819 201 L CB 2.340 44.384 42.059 -0.025 0.000 1.339 201 L HN -0.171 nan 8.230 nan 0.000 0.420 202 G N -0.045 108.747 108.800 -0.013 0.000 2.377 202 G HA2 0.379 4.347 3.960 0.013 0.000 0.299 202 G HA3 0.379 4.347 3.960 0.013 0.000 0.299 202 G C 0.681 175.576 174.900 -0.009 0.000 1.150 202 G CA -0.413 44.682 45.100 -0.009 0.000 0.847 202 G HN 0.455 nan 8.290 nan 0.000 0.501 203 V N 1.962 121.875 119.914 -0.002 0.000 2.568 203 V HA -0.106 4.022 4.120 0.013 0.000 0.253 203 V C 2.503 178.596 176.094 -0.001 0.000 1.072 203 V CA 1.689 63.991 62.300 0.003 0.000 1.084 203 V CB -0.196 31.641 31.823 0.024 0.000 0.676 203 V HN 0.612 nan 8.190 nan 0.000 0.469 204 K N -0.242 120.158 120.400 0.000 0.000 2.504 204 K HA -0.059 4.269 4.320 0.013 0.000 0.195 204 K C 0.960 177.550 176.600 -0.016 0.000 1.036 204 K CA 0.934 57.218 56.287 -0.004 0.000 0.984 204 K CB -0.184 32.317 32.500 0.002 0.000 0.788 204 K HN 0.544 nan 8.250 nan 0.000 0.488 205 D N -0.064 120.325 120.400 -0.017 0.000 2.395 205 D HA -0.008 4.640 4.640 0.013 0.000 0.213 205 D C 1.324 177.607 176.300 -0.028 0.000 1.110 205 D CA -0.148 53.839 54.000 -0.022 0.000 0.835 205 D CB 0.365 41.154 40.800 -0.017 0.000 0.965 205 D HN -0.042 nan 8.370 nan 0.000 0.505 206 L N 0.937 122.142 121.223 -0.031 0.000 2.131 206 L HA 0.021 4.369 4.340 0.013 0.000 0.210 206 L C 2.249 179.093 176.870 -0.044 0.000 1.092 206 L CA 1.442 56.261 54.840 -0.036 0.000 0.759 206 L CB -0.882 41.157 42.059 -0.033 0.000 0.903 206 L HN 0.103 nan 8.230 nan 0.000 0.435 207 G N -1.840 106.928 108.800 -0.054 0.000 2.598 207 G HA2 -0.194 3.774 3.960 0.013 0.000 0.215 207 G HA3 -0.194 3.774 3.960 0.013 0.000 0.215 207 G C 1.179 176.053 174.900 -0.043 0.000 1.131 207 G CA 0.470 45.533 45.100 -0.061 0.000 0.785 207 G HN 0.324 nan 8.290 nan 0.000 0.539 208 D N 0.015 120.394 120.400 -0.034 0.000 2.117 208 D HA -0.062 4.586 4.640 0.013 0.000 0.197 208 D C 1.603 177.889 176.300 -0.024 0.000 0.987 208 D CA 0.452 54.436 54.000 -0.026 0.000 0.829 208 D CB -0.056 40.731 40.800 -0.022 0.000 0.961 208 D HN 0.269 nan 8.370 nan 0.000 0.460 209 R N 0.695 121.179 120.500 -0.026 0.000 2.421 209 R HA 0.227 4.575 4.340 0.013 0.000 0.305 209 R C 0.803 177.090 176.300 -0.022 0.000 1.039 209 R CA -0.001 56.085 56.100 -0.023 0.000 1.003 209 R CB 0.842 31.128 30.300 -0.024 0.000 0.959 209 R HN -0.031 nan 8.270 nan 0.000 0.427 210 A N 4.355 127.164 122.820 -0.017 0.000 1.898 210 A HA -0.018 4.310 4.320 0.013 0.000 0.214 210 A C 0.330 177.907 177.584 -0.012 0.000 1.183 210 A CA 0.855 52.884 52.037 -0.014 0.000 0.622 210 A CB -0.054 18.940 19.000 -0.010 0.000 0.824 210 A HN 0.760 nan 8.150 nan 0.000 0.444 211 D N -0.101 120.292 120.400 -0.012 0.000 2.377 211 D HA 0.335 4.983 4.640 0.013 0.000 0.245 211 D C 0.754 177.047 176.300 -0.011 0.000 1.196 211 D CA -0.333 53.661 54.000 -0.010 0.000 0.962 211 D CB 0.430 41.222 40.800 -0.012 0.000 1.127 211 D HN 0.505 nan 8.370 nan 0.000 0.471 212 R N 0.014 120.510 120.500 -0.007 0.000 2.801 212 R HA 0.477 4.824 4.340 0.013 0.000 0.273 212 R C 0.278 176.573 176.300 -0.008 0.000 1.080 212 R CA -0.265 55.833 56.100 -0.003 0.000 1.197 212 R CB 0.453 30.758 30.300 0.008 0.000 1.109 212 R HN 0.554 nan 8.270 nan 0.000 0.535 213 M N -1.265 118.333 119.600 -0.003 0.000 2.721 213 M HA 0.649 5.137 4.480 0.013 0.000 0.271 213 M C -1.795 174.508 176.300 0.006 0.000 1.259 213 M CA -1.113 54.182 55.300 -0.008 0.000 0.835 213 M CB 2.368 34.957 32.600 -0.020 0.000 1.689 213 M HN 0.681 nan 8.290 nan 0.000 0.470 214 A N 2.019 124.841 122.820 0.003 0.000 2.305 214 A HA 0.783 5.111 4.320 0.013 0.000 0.322 214 A C -1.263 176.294 177.584 -0.046 0.000 1.187 214 A CA -0.602 51.443 52.037 0.013 0.000 0.825 214 A CB 0.851 19.877 19.000 0.043 0.000 1.164 214 A HN 0.628 nan 8.150 nan 0.000 0.498 215 L N 2.687 123.874 121.223 -0.060 0.000 2.333 215 L HA 0.496 4.844 4.340 0.013 0.000 0.280 215 L C -0.348 176.281 176.870 -0.401 0.000 1.004 215 L CA -0.519 54.177 54.840 -0.241 0.000 0.820 215 L CB 1.446 43.399 42.059 -0.177 0.000 1.247 215 L HN 0.409 nan 8.230 nan 0.000 0.416 216 V N 4.553 124.111 119.914 -0.593 0.000 2.370 216 V HA 0.483 4.611 4.120 0.013 0.000 0.283 216 V C -0.546 175.148 176.094 -0.667 0.000 1.023 216 V CA -0.480 61.487 62.300 -0.554 0.000 0.857 216 V CB 1.180 32.653 31.823 -0.583 0.000 0.985 216 V HN 0.406 nan 8.190 nan 0.000 0.443 217 F N 2.624 122.468 119.950 -0.177 0.000 2.467 217 F HA 0.744 5.276 4.527 0.008 0.000 0.336 217 F C 0.902 176.637 175.800 -0.109 0.000 1.123 217 F CA -0.480 57.453 58.000 -0.112 0.000 0.964 217 F CB 1.825 40.776 39.000 -0.081 0.000 1.136 217 F HN 0.572 nan 8.300 nan 0.000 0.447 218 G N 0.897 109.736 108.800 0.065 0.000 2.502 218 G HA2 0.419 4.387 3.960 0.013 0.000 0.305 218 G HA3 0.419 4.387 3.960 0.013 0.000 0.305 218 G C -0.106 174.830 174.900 0.060 0.000 1.190 218 G CA -0.456 44.669 45.100 0.041 0.000 0.933 218 G HN 0.648 nan 8.290 nan 0.000 0.503 219 S N -1.255 114.470 115.700 0.041 0.000 2.562 219 S HA 0.345 4.823 4.470 0.013 0.000 0.256 219 S C 0.208 174.826 174.600 0.029 0.000 1.248 219 S CA -0.019 58.200 58.200 0.031 0.000 0.988 219 S CB 0.624 63.838 63.200 0.023 0.000 1.035 219 S HN 0.620 nan 8.310 nan 0.000 0.548 223 G N 2.245 111.060 108.800 0.025 0.000 2.730 223 G HA2 0.210 4.178 3.960 0.013 0.000 0.686 223 G HA3 0.210 4.178 3.960 0.013 0.000 0.686 223 G C -2.863 172.054 174.900 0.028 0.000 1.343 223 G CA -0.307 44.806 45.100 0.022 0.000 0.826 223 G HN 0.750 nan 8.290 nan 0.000 0.582 224 P HA 0.478 nan 4.420 nan 0.000 0.276 224 P C 0.509 177.868 177.300 0.099 0.000 1.261 224 P CA 0.079 63.199 63.100 0.035 0.000 0.800 224 P CB 0.971 32.656 31.700 -0.026 0.000 1.066 225 S N -0.657 115.164 115.700 0.201 0.000 2.624 225 S HA 0.325 4.803 4.470 0.013 0.000 0.263 225 S C 1.612 176.294 174.600 0.138 0.000 1.287 225 S CA 0.096 58.403 58.200 0.178 0.000 0.990 225 S CB 0.219 63.554 63.200 0.225 0.000 0.950 225 S HN 0.538 nan 8.310 nan 0.000 0.561 226 G N 0.004 108.845 108.800 0.069 0.000 2.402 226 G HA2 -0.065 3.903 3.960 0.013 0.000 0.216 226 G HA3 -0.065 3.903 3.960 0.013 0.000 0.216 226 G C 1.280 176.188 174.900 0.013 0.000 1.162 226 G CA 0.496 45.617 45.100 0.036 0.000 0.777 226 G HN 0.633 nan 8.290 nan 0.000 0.539 227 L N -0.743 120.455 121.223 -0.041 0.000 2.042 227 L HA -0.080 4.268 4.340 0.013 0.000 0.210 227 L C 2.733 179.511 176.870 -0.152 0.000 1.076 227 L CA 1.046 55.804 54.840 -0.137 0.000 0.749 227 L CB -0.326 41.580 42.059 -0.255 0.000 0.893 227 L HN 0.165 nan 8.230 nan 0.000 0.432 228 F N -0.204 119.745 119.950 -0.000 0.000 2.128 228 F HA -0.212 4.316 4.527 0.002 0.000 0.295 228 F C 2.704 178.495 175.800 -0.016 0.000 1.100 228 F CA 1.137 59.133 58.000 -0.006 0.000 1.260 228 F CB -0.570 38.425 39.000 -0.009 0.000 1.009 228 F HN -0.000 nan 8.300 nan 0.000 0.476 229 Q N 0.251 120.153 119.800 0.170 0.000 2.096 229 Q HA -0.218 4.130 4.340 0.013 0.000 0.204 229 Q C 2.002 178.030 176.000 0.047 0.000 0.982 229 Q CA 1.881 57.734 55.803 0.082 0.000 0.850 229 Q CB -0.278 28.494 28.738 0.056 0.000 0.901 229 Q HN 0.431 nan 8.270 nan 0.000 0.422 230 E N -0.942 119.275 120.200 0.029 0.000 2.204 230 E HA -0.111 4.247 4.350 0.013 0.000 0.194 230 E C 1.471 178.075 176.600 0.007 0.000 0.989 230 E CA 0.885 57.289 56.400 0.007 0.000 0.824 230 E CB 0.008 29.701 29.700 -0.012 0.000 0.756 230 E HN 0.383 nan 8.360 nan 0.000 0.477 231 A N 0.573 123.405 122.820 0.020 0.000 2.147 231 A HA 0.085 4.413 4.320 0.013 0.000 0.211 231 A C 1.268 178.875 177.584 0.039 0.000 1.160 231 A CA -0.175 51.875 52.037 0.023 0.000 0.781 231 A CB 0.297 19.308 19.000 0.020 0.000 0.842 231 A HN 0.100 nan 8.150 nan 0.000 0.475 232 S N -0.104 115.626 115.700 0.051 0.000 2.552 232 S HA 0.317 4.795 4.470 0.013 0.000 0.289 232 S C 1.123 175.728 174.600 0.009 0.000 1.304 232 S CA 0.232 58.452 58.200 0.033 0.000 1.063 232 S CB 0.812 64.027 63.200 0.025 0.000 0.848 232 S HN 0.721 nan 8.310 nan 0.000 0.499 233 A N 3.593 126.412 122.820 -0.002 0.000 2.275 233 A HA 0.590 4.918 4.320 0.013 0.000 0.212 233 A C 0.887 178.461 177.584 -0.016 0.000 1.201 233 A CA 0.440 52.471 52.037 -0.010 0.000 0.843 233 A CB -0.499 18.493 19.000 -0.013 0.000 0.873 233 A HN 1.295 nan 8.150 nan 0.000 0.492 234 G N -2.187 106.601 108.800 -0.020 0.000 2.361 234 G HA2 0.423 4.391 3.960 0.013 0.000 0.299 234 G HA3 0.423 4.391 3.960 0.013 0.000 0.299 234 G C -1.104 173.773 174.900 -0.039 0.000 1.544 234 G CA -0.355 44.729 45.100 -0.027 0.000 0.860 234 G HN 0.061 nan 8.290 nan 0.000 0.610 235 T N 0.766 115.298 114.554 -0.037 0.000 2.770 235 T HA 0.563 4.921 4.350 0.013 0.000 0.283 235 T C -0.033 174.638 174.700 -0.048 0.000 0.988 235 T CA -0.354 61.718 62.100 -0.047 0.000 0.957 235 T CB 1.517 70.365 68.868 -0.032 0.000 0.930 235 T HN 0.567 nan 8.240 nan 0.000 0.443 236 V N 3.579 123.452 119.914 -0.067 0.000 2.394 236 V HA 0.503 4.630 4.120 0.013 0.000 0.282 236 V C 0.155 176.224 176.094 -0.041 0.000 1.031 236 V CA -0.527 61.740 62.300 -0.056 0.000 0.881 236 V CB 1.654 33.432 31.823 -0.074 0.000 0.982 236 V HN 0.920 nan 8.190 nan 0.000 0.451 237 S N 5.299 120.986 115.700 -0.021 0.000 2.473 237 S HA 0.641 5.119 4.470 0.013 0.000 0.307 237 S C -0.372 174.230 174.600 0.004 0.000 1.094 237 S CA -0.441 57.754 58.200 -0.008 0.000 1.070 237 S CB 1.356 64.552 63.200 -0.007 0.000 1.019 237 S HN 0.534 nan 8.310 nan 0.000 0.480 238 I N 4.234 124.812 120.570 0.015 0.000 2.352 238 I HA 0.263 4.441 4.170 0.013 0.000 0.290 238 I C -2.181 173.945 176.117 0.015 0.000 1.036 238 I CA -2.104 59.208 61.300 0.021 0.000 1.336 238 I CB 0.648 38.668 38.000 0.034 0.000 1.407 238 I HN 0.312 nan 8.210 nan 0.000 0.497 239 P HA 0.276 nan 4.420 nan 0.000 0.268 239 P C -0.683 176.622 177.300 0.009 0.000 1.205 239 P CA 0.085 63.190 63.100 0.008 0.000 0.771 239 P CB 0.630 32.335 31.700 0.008 0.000 0.858 240 M N 1.034 120.638 119.600 0.006 0.000 2.664 240 M HA 0.261 4.749 4.480 0.013 0.000 0.279 240 M C 1.089 177.391 176.300 0.004 0.000 1.275 240 M CA -0.820 54.483 55.300 0.005 0.000 0.829 240 M CB 1.816 34.419 32.600 0.006 0.000 1.727 240 M HN 0.104 nan 8.290 nan 0.000 0.459 241 L N -0.102 121.122 121.223 0.003 0.000 2.079 241 L HA -0.053 4.295 4.340 0.013 0.000 0.210 241 L C 0.553 177.424 176.870 0.002 0.000 1.081 241 L CA 1.108 55.950 54.840 0.002 0.000 0.752 241 L CB -0.370 41.690 42.059 0.001 0.000 0.896 241 L HN 0.551 nan 8.230 nan 0.000 0.433 242 S N -2.030 113.672 115.700 0.002 0.000 2.541 242 S HA 0.190 4.668 4.470 0.013 0.000 0.280 242 S C 0.767 175.369 174.600 0.003 0.000 1.112 242 S CA -0.363 57.838 58.200 0.002 0.000 0.925 242 S CB 2.048 65.249 63.200 0.002 0.000 1.067 242 S HN 0.224 nan 8.310 nan 0.000 0.479 243 S N 0.830 116.532 115.700 0.003 0.000 2.474 243 S HA -0.121 4.357 4.470 0.013 0.000 0.235 243 S C 1.739 176.341 174.600 0.004 0.000 0.997 243 S CA 1.498 59.700 58.200 0.003 0.000 0.949 243 S CB -0.820 62.382 63.200 0.002 0.000 0.766 243 S HN 0.861 nan 8.310 nan 0.000 0.517 244 T N -0.810 113.746 114.554 0.003 0.000 3.023 244 T HA 0.135 4.493 4.350 0.013 0.000 0.266 244 T C 0.564 175.266 174.700 0.004 0.000 1.093 244 T CA 0.115 62.218 62.100 0.004 0.000 1.129 244 T CB -0.455 68.415 68.868 0.003 0.000 0.899 244 T HN 0.522 nan 8.240 nan 0.000 0.491 245 E N 1.765 121.968 120.200 0.004 0.000 2.392 245 E HA 0.449 4.807 4.350 0.013 0.000 0.256 245 E C -0.079 176.525 176.600 0.006 0.000 1.145 245 E CA -0.255 56.147 56.400 0.004 0.000 0.929 245 E CB 0.717 30.419 29.700 0.003 0.000 0.998 245 E HN 0.577 nan 8.360 nan 0.000 0.442 246 S N 0.558 116.262 115.700 0.006 0.000 2.596 246 S HA 0.584 5.062 4.470 0.013 0.000 0.270 246 S C -1.057 173.548 174.600 0.008 0.000 1.155 246 S CA -1.007 57.199 58.200 0.010 0.000 0.827 246 S CB 0.820 64.027 63.200 0.011 0.000 1.130 246 S HN 0.323 nan 8.310 nan 0.000 0.467 247 L N 1.683 122.913 121.223 0.012 0.000 2.330 247 L HA 0.553 4.901 4.340 0.013 0.000 0.271 247 L C 0.325 177.197 176.870 0.002 0.000 1.013 247 L CA -1.027 53.816 54.840 0.005 0.000 0.816 247 L CB 1.541 43.606 42.059 0.009 0.000 1.287 247 L HN 0.925 nan 8.230 nan 0.000 0.435 248 N N 0.114 118.808 118.700 -0.009 0.000 2.356 248 N HA -0.023 4.725 4.740 0.013 0.000 0.252 248 N C 0.795 176.288 175.510 -0.028 0.000 1.241 248 N CA -0.136 52.903 53.050 -0.018 0.000 0.861 248 N CB 1.096 39.567 38.487 -0.027 0.000 1.075 248 N HN 0.413 nan 8.380 nan 0.000 0.461 249 V N 2.321 122.217 119.914 -0.030 0.000 2.392 249 V HA -0.228 3.900 4.120 0.013 0.000 0.249 249 V C 2.330 178.343 176.094 -0.135 0.000 1.059 249 V CA 2.032 64.304 62.300 -0.047 0.000 1.051 249 V CB -1.060 30.744 31.823 -0.032 0.000 0.658 249 V HN 0.854 nan 8.190 nan 0.000 0.455 250 S N -0.292 115.333 115.700 -0.125 0.000 2.382 250 S HA -0.160 4.318 4.470 0.013 0.000 0.228 250 S C 1.956 176.469 174.600 -0.144 0.000 1.027 250 S CA 1.739 59.846 58.200 -0.156 0.000 0.991 250 S CB -0.207 62.926 63.200 -0.111 0.000 0.823 250 S HN 0.369 nan 8.310 nan 0.000 0.469 251 V N 1.222 121.079 119.914 -0.095 0.000 2.358 251 V HA -0.104 4.024 4.120 0.013 0.000 0.246 251 V C 2.640 178.696 176.094 -0.062 0.000 1.047 251 V CA 2.077 64.335 62.300 -0.069 0.000 1.035 251 V CB -1.041 30.756 31.823 -0.043 0.000 0.658 251 V HN 0.466 nan 8.190 nan 0.000 0.452 252 S N -0.095 115.575 115.700 -0.050 0.000 2.370 252 S HA -0.176 4.302 4.470 0.013 0.000 0.226 252 S C 2.025 176.604 174.600 -0.034 0.000 1.033 252 S CA 1.533 59.746 58.200 0.021 0.000 1.011 252 S CB -0.253 63.023 63.200 0.125 0.000 0.852 252 S HN 0.382 nan 8.310 nan 0.000 0.457 253 V N 1.582 121.290 119.914 -0.343 0.000 2.343 253 V HA -0.149 3.978 4.120 0.013 0.000 0.247 253 V C 2.620 178.597 176.094 -0.195 0.000 1.051 253 V CA 1.926 63.884 62.300 -0.570 0.000 1.036 253 V CB -1.499 29.884 31.823 -0.732 0.000 0.654 253 V HN 0.585 nan 8.190 nan 0.000 0.451 254 G N -0.064 108.654 108.800 -0.136 0.000 2.446 254 G HA2 -0.245 3.723 3.960 0.013 0.000 0.217 254 G HA3 -0.245 3.723 3.960 0.013 0.000 0.217 254 G C 1.576 176.480 174.900 0.006 0.000 1.168 254 G CA 1.207 46.270 45.100 -0.063 0.000 0.771 254 G HN 0.490 nan 8.290 nan 0.000 0.551 255 I N 1.354 121.934 120.570 0.017 0.000 2.179 255 I HA -0.156 4.021 4.170 0.013 0.000 0.242 255 I C 3.316 179.497 176.117 0.106 0.000 1.088 255 I CA 0.994 62.336 61.300 0.070 0.000 1.357 255 I CB -0.271 37.762 38.000 0.054 0.000 1.051 255 I HN 0.248 nan 8.210 nan 0.000 0.409 256 A N 1.027 123.916 122.820 0.115 0.000 1.865 256 A HA -0.173 4.155 4.320 0.013 0.000 0.217 256 A C 2.302 179.935 177.584 0.081 0.000 1.191 256 A CA 1.528 53.646 52.037 0.135 0.000 0.623 256 A CB -0.970 18.210 19.000 0.299 0.000 0.826 256 A HN 0.384 nan 8.150 nan 0.000 0.444 257 L N -1.301 119.963 121.223 0.068 0.000 2.141 257 L HA -0.199 4.149 4.340 0.013 0.000 0.209 257 L C 2.674 179.524 176.870 -0.034 0.000 1.094 257 L CA 1.497 56.340 54.840 0.007 0.000 0.763 257 L CB -0.757 41.297 42.059 -0.009 0.000 0.908 257 L HN 0.657 nan 8.230 nan 0.000 0.437 258 H N 0.609 119.638 119.070 -0.069 0.000 2.352 258 H HA -0.177 4.386 4.556 0.012 0.000 0.299 258 H C 1.847 177.123 175.328 -0.086 0.000 1.097 258 H CA 1.537 57.536 56.048 -0.081 0.000 1.311 258 H CB 0.377 30.113 29.762 -0.043 0.000 1.377 258 H HN 0.308 nan 8.280 nan 0.000 0.504 259 E N 0.489 120.574 120.200 -0.191 0.000 2.265 259 E HA -0.106 4.252 4.350 0.013 0.000 0.196 259 E C 1.897 178.377 176.600 -0.200 0.000 0.996 259 E CA 0.505 56.773 56.400 -0.219 0.000 0.832 259 E CB 0.022 29.676 29.700 -0.076 0.000 0.756 259 E HN 0.437 nan 8.360 nan 0.000 0.491 260 R N 0.341 120.739 120.500 -0.171 0.000 2.334 260 R HA 0.112 4.460 4.340 0.013 0.000 0.216 260 R C 2.070 178.215 176.300 -0.259 0.000 0.905 260 R CA 0.381 56.384 56.100 -0.160 0.000 1.064 260 R CB 0.003 30.247 30.300 -0.093 0.000 1.046 260 R HN 0.137 nan 8.270 nan 0.000 0.508 261 S N 0.515 115.979 115.700 -0.392 0.000 2.368 261 S HA -0.086 4.392 4.470 0.013 0.000 0.224 261 S C 2.206 176.380 174.600 -0.711 0.000 1.029 261 S CA 0.884 58.641 58.200 -0.739 0.000 0.988 261 S CB -0.155 62.525 63.200 -0.867 0.000 0.838 261 S HN 0.254 nan 8.310 nan 0.000 0.462 262 A N 2.704 125.312 122.820 -0.353 0.000 1.859 262 A HA -0.168 4.160 4.320 0.013 0.000 0.217 262 A C 2.348 179.883 177.584 -0.083 0.000 1.198 262 A CA 2.093 54.053 52.037 -0.129 0.000 0.629 262 A CB -0.919 18.033 19.000 -0.080 0.000 0.830 262 A HN 0.454 nan 8.150 nan 0.000 0.446 263 R N 0.170 120.607 120.500 -0.105 0.000 2.094 263 R HA -0.125 4.223 4.340 0.013 0.000 0.239 263 R C 2.033 178.309 176.300 -0.039 0.000 1.137 263 R CA 2.083 58.148 56.100 -0.059 0.000 0.943 263 R CB -0.534 29.727 30.300 -0.065 0.000 0.850 263 R HN 0.669 nan 8.270 nan 0.000 0.433 264 N N -0.784 117.857 118.700 -0.098 0.000 2.216 264 N HA -0.101 4.646 4.740 0.013 0.000 0.183 264 N C 1.527 177.108 175.510 0.118 0.000 1.017 264 N CA 0.957 53.989 53.050 -0.030 0.000 0.861 264 N CB -0.197 38.243 38.487 -0.077 0.000 0.986 264 N HN 0.106 nan 8.380 nan 0.000 0.428 265 F N 1.775 121.731 119.950 0.010 0.000 2.134 265 F HA 0.005 4.539 4.527 0.013 0.000 0.299 265 F C 2.485 178.293 175.800 0.012 0.000 1.097 265 F CA 0.165 58.173 58.000 0.013 0.000 1.264 265 F CB -1.238 37.768 39.000 0.010 0.000 1.001 265 F HN -0.013 nan 8.300 nan 0.000 0.479 266 A N -0.095 122.842 122.820 0.196 0.000 1.908 266 A HA -0.131 4.197 4.320 0.013 0.000 0.218 266 A C 2.496 180.132 177.584 0.086 0.000 1.181 266 A CA 1.937 54.040 52.037 0.110 0.000 0.627 266 A CB -1.206 17.835 19.000 0.069 0.000 0.818 266 A HN 0.177 nan 8.150 nan 0.000 0.445 267 V N 0.226 120.190 119.914 0.083 0.000 2.307 267 V HA -0.221 3.907 4.120 0.013 0.000 0.245 267 V C 2.682 178.823 176.094 0.079 0.000 1.045 267 V CA 1.966 64.307 62.300 0.069 0.000 1.024 267 V CB -0.745 31.114 31.823 0.059 0.000 0.651 267 V HN 0.478 nan 8.190 nan 0.000 0.449 268 R N 0.307 120.874 120.500 0.112 0.000 2.120 268 R HA -0.067 4.281 4.340 0.013 0.000 0.234 268 R C 2.061 178.402 176.300 0.068 0.000 1.123 268 R CA 1.154 57.316 56.100 0.103 0.000 0.975 268 R CB -0.382 30.007 30.300 0.148 0.000 0.866 268 R HN 0.503 nan 8.270 nan 0.000 0.446 269 R N -0.419 120.121 120.500 0.066 0.000 2.362 269 R HA 0.243 4.591 4.340 0.013 0.000 0.227 269 R C 1.465 177.785 176.300 0.033 0.000 0.905 269 R CA 0.328 56.449 56.100 0.036 0.000 1.067 269 R CB 0.572 30.886 30.300 0.024 0.000 1.078 269 R HN 0.065 nan 8.270 nan 0.000 0.516 270 A N 0.741 123.585 122.820 0.039 0.000 2.147 270 A HA 0.403 4.731 4.320 0.013 0.000 0.211 270 A C 1.006 178.607 177.584 0.028 0.000 1.160 270 A CA 0.488 52.544 52.037 0.031 0.000 0.781 270 A CB 0.295 19.314 19.000 0.033 0.000 0.842 270 A HN 0.276 nan 8.150 nan 0.000 0.475 271 A N 0.000 122.839 122.820 0.032 0.000 2.254 271 A HA 0.000 4.328 4.320 0.013 0.000 0.244 271 A CA 0.000 52.055 52.037 0.030 0.000 0.836 271 A CB 0.000 19.021 19.000 0.036 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486