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 1vk0_1_B DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 A N 2.193 124.959 122.820 -0.091 0.000 2.279 2 A HA 0.824 5.142 4.320 -0.003 0.000 0.306 2 A C 0.430 177.997 177.584 -0.029 0.000 1.300 2 A CA 0.104 52.015 52.037 -0.211 0.000 0.925 2 A CB -0.269 18.366 19.000 -0.607 0.000 1.152 2 A HN 2.107 nan 8.150 nan 0.000 0.544 3 S N 1.568 117.354 115.700 0.144 0.000 2.607 3 S HA 0.729 5.197 4.470 -0.003 0.000 0.273 3 S C -0.958 173.835 174.600 0.322 0.000 1.148 3 S CA -0.585 57.767 58.200 0.253 0.000 0.833 3 S CB 0.764 64.053 63.200 0.149 0.000 1.130 3 S HN 0.363 nan 8.310 nan 0.000 0.470 4 F N 2.952 122.977 119.950 0.124 0.000 2.567 4 F HA 0.281 4.806 4.527 -0.004 0.000 0.352 4 F C 0.961 176.791 175.800 0.050 0.000 1.229 4 F CA -1.069 56.996 58.000 0.108 0.000 1.228 4 F CB 0.327 39.390 39.000 0.105 0.000 1.568 4 F HN 0.731 nan 8.300 nan 0.000 0.634 5 D N -0.386 120.066 120.400 0.087 0.000 2.462 5 D HA 0.160 4.798 4.640 -0.003 0.000 0.221 5 D C 1.073 177.365 176.300 -0.014 0.000 1.173 5 D CA -0.120 53.902 54.000 0.037 0.000 0.831 5 D CB -0.218 40.597 40.800 0.026 0.000 1.001 5 D HN 0.386 nan 8.370 nan 0.000 0.499 6 G N 1.217 110.002 108.800 -0.025 0.000 2.570 6 G HA2 0.351 4.309 3.960 -0.003 0.000 0.276 6 G HA3 0.351 4.309 3.960 -0.003 0.000 0.276 6 G C -2.182 172.668 174.900 -0.084 0.000 1.346 6 G CA -0.951 44.118 45.100 -0.051 0.000 1.034 6 G HN 0.045 nan 8.290 nan 0.000 0.512 7 P HA 0.131 nan 4.420 nan 0.000 0.266 7 P C -0.586 176.424 177.300 -0.484 0.000 1.193 7 P CA 0.222 63.108 63.100 -0.356 0.000 0.770 7 P CB 0.642 32.057 31.700 -0.474 0.000 0.836 8 K N 2.528 122.628 120.400 -0.500 0.000 2.274 8 K HA 0.479 4.797 4.320 -0.003 0.000 0.262 8 K C -1.250 175.081 176.600 -0.448 0.000 0.961 8 K CA -0.518 55.592 56.287 -0.295 0.000 0.833 8 K CB 0.469 32.909 32.500 -0.100 0.000 1.102 8 K HN 0.154 nan 8.250 nan 0.000 0.436 9 F N 2.611 122.618 119.950 0.095 0.000 2.492 9 F HA 0.432 4.958 4.527 -0.002 0.000 0.327 9 F C 0.587 176.355 175.800 -0.054 0.000 1.079 9 F CA -0.670 57.342 58.000 0.021 0.000 0.967 9 F CB 1.688 40.672 39.000 -0.026 0.000 1.169 9 F HN 0.443 nan 8.300 nan 0.000 0.472 13 D N 1.109 121.481 120.400 -0.046 0.000 2.363 13 D HA 0.406 5.044 4.640 -0.003 0.000 0.214 13 D C 1.551 177.834 176.300 -0.028 0.000 1.093 13 D CA 0.958 54.987 54.000 0.049 0.000 0.837 13 D CB 0.028 40.955 40.800 0.211 0.000 0.948 13 D HN 0.640 nan 8.370 nan 0.000 0.507 14 G N 0.533 109.241 108.800 -0.153 0.000 2.241 14 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.244 14 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.244 14 G C 0.512 175.240 174.900 -0.287 0.000 0.998 14 G CA 0.374 45.359 45.100 -0.192 0.000 0.621 14 G HN 0.801 nan 8.290 nan 0.000 0.519 15 S N -0.283 115.304 115.700 -0.188 0.000 2.600 15 S HA 0.686 5.154 4.470 -0.003 0.000 0.265 15 S C -0.194 174.162 174.600 -0.408 0.000 1.325 15 S CA -0.172 57.962 58.200 -0.110 0.000 1.002 15 S CB 1.205 64.483 63.200 0.131 0.000 0.921 15 S HN 0.522 nan 8.310 nan 0.000 0.554 16 Y N -1.041 119.247 120.300 -0.020 0.000 2.524 16 Y HA 0.637 5.186 4.550 -0.002 0.000 0.344 16 Y C -0.302 175.605 175.900 0.012 0.000 1.012 16 Y CA -1.068 57.016 58.100 -0.028 0.000 1.068 16 Y CB 2.098 40.553 38.460 -0.007 0.000 1.249 16 Y HN 0.520 nan 8.280 nan 0.000 0.468 17 V N 2.470 122.499 119.914 0.191 0.000 2.531 17 V HA 0.373 4.491 4.120 -0.003 0.000 0.301 17 V C -0.808 175.418 176.094 0.221 0.000 1.034 17 V CA -1.111 61.311 62.300 0.203 0.000 0.865 17 V CB 1.612 33.561 31.823 0.210 0.000 0.995 17 V HN 0.719 nan 8.190 nan 0.000 0.424 18 Q N 2.137 122.053 119.800 0.193 0.000 2.235 18 Q HA 0.655 4.994 4.340 -0.003 0.000 0.250 18 Q C 0.121 176.330 176.000 0.348 0.000 0.909 18 Q CA -0.424 55.504 55.803 0.208 0.000 0.910 18 Q CB 1.995 30.841 28.738 0.180 0.000 1.223 18 Q HN 0.939 nan 8.270 nan 0.000 0.432 19 T N -1.066 113.683 114.554 0.325 0.000 2.926 19 T HA 0.789 5.137 4.350 -0.003 0.000 0.289 19 T C -0.966 173.842 174.700 0.180 0.000 1.054 19 T CA -0.952 61.369 62.100 0.367 0.000 1.015 19 T CB 1.920 70.964 68.868 0.293 0.000 1.167 19 T HN 0.379 nan 8.240 nan 0.000 0.526 20 K N 0.219 120.607 120.400 -0.021 0.000 2.543 20 K HA 0.606 4.924 4.320 -0.003 0.000 0.255 20 K C -1.560 174.908 176.600 -0.220 0.000 0.934 20 K CA -0.298 55.788 56.287 -0.334 0.000 0.810 20 K CB 2.163 34.068 32.500 -0.990 0.000 1.315 20 K HN 0.830 nan 8.250 nan 0.000 0.433 21 T N 4.430 118.868 114.554 -0.193 0.000 2.824 21 T HA 0.629 4.977 4.350 -0.003 0.000 0.282 21 T C -0.566 174.030 174.700 -0.173 0.000 0.993 21 T CA -0.510 61.533 62.100 -0.095 0.000 0.967 21 T CB 0.421 69.251 68.868 -0.064 0.000 0.960 21 T HN 0.446 nan 8.240 nan 0.000 0.441 22 I N 2.333 122.815 120.570 -0.147 0.000 2.498 22 I HA 0.308 4.476 4.170 -0.003 0.000 0.290 22 I C -0.570 175.491 176.117 -0.092 0.000 1.032 22 I CA -0.893 60.296 61.300 -0.185 0.000 1.073 22 I CB 2.063 39.885 38.000 -0.296 0.000 1.251 22 I HN 0.486 nan 8.210 nan 0.000 0.426 23 D N 6.608 126.962 120.400 -0.077 0.000 2.393 23 D HA 0.173 4.811 4.640 -0.003 0.000 0.232 23 D C -0.268 176.004 176.300 -0.046 0.000 1.192 23 D CA -0.055 53.919 54.000 -0.042 0.000 0.882 23 D CB 1.685 42.465 40.800 -0.033 0.000 1.038 23 D HN 0.061 nan 8.370 nan 0.000 0.499 24 V N 2.579 122.467 119.914 -0.043 0.000 2.455 24 V HA 0.360 4.478 4.120 -0.003 0.000 0.273 24 V C 1.240 177.329 176.094 -0.008 0.000 1.045 24 V CA -0.215 62.058 62.300 -0.044 0.000 0.976 24 V CB 1.237 33.017 31.823 -0.070 0.000 0.993 24 V HN 0.535 nan 8.190 nan 0.000 0.475 25 G N 3.011 111.802 108.800 -0.014 0.000 2.773 25 G HA2 0.306 4.265 3.960 -0.003 0.000 0.186 25 G HA3 0.306 4.265 3.960 -0.003 0.000 0.186 25 G C 1.109 176.006 174.900 -0.005 0.000 1.411 25 G CA 0.382 45.481 45.100 -0.003 0.000 1.054 25 G HN 0.769 nan 8.290 nan 0.000 0.579 26 S N -1.371 114.256 115.700 -0.120 0.000 2.522 26 S HA 0.003 4.471 4.470 -0.003 0.000 0.227 26 S C 1.710 176.214 174.600 -0.159 0.000 0.986 26 S CA 1.443 59.448 58.200 -0.325 0.000 0.929 26 S CB -0.062 62.605 63.200 -0.888 0.000 0.769 26 S HN 0.798 nan 8.310 nan 0.000 0.529 27 S N -0.657 114.986 115.700 -0.094 0.000 2.628 27 S HA 0.217 4.685 4.470 -0.003 0.000 0.246 27 S C 0.415 174.993 174.600 -0.035 0.000 1.062 27 S CA -0.307 57.855 58.200 -0.063 0.000 1.028 27 S CB -0.459 62.703 63.200 -0.062 0.000 0.985 27 S HN 0.313 nan 8.310 nan 0.000 0.551 28 T N 4.081 118.616 114.554 -0.033 0.000 2.908 28 T HA 0.148 4.496 4.350 -0.003 0.000 0.301 28 T C -0.565 174.129 174.700 -0.010 0.000 1.019 28 T CA 0.385 62.472 62.100 -0.021 0.000 1.152 28 T CB 0.328 69.176 68.868 -0.033 0.000 0.966 28 T HN 0.230 nan 8.240 nan 0.000 0.540 29 D N 2.717 123.122 120.400 0.009 0.000 2.339 29 D HA 0.148 4.787 4.640 -0.003 0.000 0.241 29 D C 1.141 177.475 176.300 0.057 0.000 1.183 29 D CA -0.783 53.228 54.000 0.019 0.000 0.859 29 D CB 0.311 41.121 40.800 0.017 0.000 1.067 29 D HN 0.599 nan 8.370 nan 0.000 0.484 30 I N 0.804 121.395 120.570 0.034 0.000 3.883 30 I HA 0.101 4.269 4.170 -0.003 0.000 0.326 30 I C 1.687 177.846 176.117 0.070 0.000 1.283 30 I CA -0.305 61.042 61.300 0.078 0.000 1.161 30 I CB 0.264 38.245 38.000 -0.031 0.000 1.012 30 I HN 0.144 nan 8.210 nan 0.000 0.421 31 S N 2.613 118.321 115.700 0.014 0.000 2.383 31 S HA -0.001 4.467 4.470 -0.003 0.000 0.229 31 S C -0.167 174.408 174.600 -0.042 0.000 1.030 31 S CA 1.650 59.840 58.200 -0.017 0.000 1.002 31 S CB -1.004 62.192 63.200 -0.007 0.000 0.829 31 S HN 0.389 nan 8.310 nan 0.000 0.467 32 P HA -0.030 nan 4.420 nan 0.000 0.220 32 P C 0.440 177.557 177.300 -0.305 0.000 1.148 32 P CA 1.069 64.036 63.100 -0.222 0.000 0.803 32 P CB -0.197 31.300 31.700 -0.338 0.000 0.782 33 Y N -0.663 119.635 120.300 -0.005 0.000 2.269 33 Y HA 0.004 4.552 4.550 -0.003 0.000 0.294 33 Y C 2.474 178.393 175.900 0.033 0.000 1.120 33 Y CA 0.659 58.791 58.100 0.054 0.000 1.159 33 Y CB -1.288 37.119 38.460 -0.088 0.000 1.024 33 Y HN -0.221 nan 8.280 nan 0.000 0.532 34 L N -0.926 120.284 121.223 -0.022 0.000 2.042 34 L HA -0.274 4.064 4.340 -0.003 0.000 0.210 34 L C 2.316 179.161 176.870 -0.042 0.000 1.076 34 L CA 1.605 56.274 54.840 -0.285 0.000 0.749 34 L CB -0.720 41.067 42.059 -0.453 0.000 0.893 34 L HN 0.154 nan 8.230 nan 0.000 0.432 35 S N -0.129 115.585 115.700 0.024 0.000 2.402 35 S HA -0.076 4.392 4.470 -0.003 0.000 0.229 35 S C 1.979 176.623 174.600 0.073 0.000 1.021 35 S CA 0.973 59.218 58.200 0.075 0.000 0.974 35 S CB -0.166 63.056 63.200 0.036 0.000 0.800 35 S HN 0.289 nan 8.310 nan 0.000 0.484 36 L N 0.928 122.191 121.223 0.066 0.000 2.056 36 L HA -0.057 4.281 4.340 -0.003 0.000 0.207 36 L C 2.178 179.058 176.870 0.017 0.000 1.078 36 L CA 0.746 55.620 54.840 0.057 0.000 0.749 36 L CB -0.423 41.731 42.059 0.158 0.000 0.901 36 L HN 0.291 nan 8.230 nan 0.000 0.433 37 I N 0.038 120.654 120.570 0.077 0.000 2.163 37 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 37 I C 2.710 178.901 176.117 0.123 0.000 1.085 37 I CA 1.529 62.873 61.300 0.074 0.000 1.347 37 I CB -0.939 37.135 38.000 0.123 0.000 1.044 37 I HN 0.336 nan 8.210 nan 0.000 0.408 38 R N 0.863 121.490 120.500 0.210 0.000 2.075 38 R HA -0.201 4.137 4.340 -0.003 0.000 0.232 38 R C 2.280 178.644 176.300 0.107 0.000 1.126 38 R CA 1.624 57.848 56.100 0.205 0.000 0.963 38 R CB -0.193 30.283 30.300 0.294 0.000 0.858 38 R HN 0.387 nan 8.270 nan 0.000 0.435 39 E N 0.253 120.501 120.200 0.081 0.000 2.058 39 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 39 E C 1.386 177.993 176.600 0.011 0.000 0.997 39 E CA 1.961 58.383 56.400 0.038 0.000 0.801 39 E CB -0.184 29.529 29.700 0.023 0.000 0.746 39 E HN 0.341 nan 8.360 nan 0.000 0.450 40 D N -0.375 120.020 120.400 -0.008 0.000 2.117 40 D HA -0.146 4.492 4.640 -0.003 0.000 0.197 40 D C 2.033 178.329 176.300 -0.006 0.000 0.987 40 D CA 1.433 55.418 54.000 -0.026 0.000 0.829 40 D CB -0.255 40.501 40.800 -0.073 0.000 0.961 40 D HN 0.093 nan 8.370 nan 0.000 0.460 41 S N -1.048 114.655 115.700 0.005 0.000 2.370 41 S HA -0.119 4.349 4.470 -0.003 0.000 0.226 41 S C 2.072 176.670 174.600 -0.003 0.000 1.033 41 S CA 1.032 59.231 58.200 -0.002 0.000 1.011 41 S CB -0.363 62.825 63.200 -0.021 0.000 0.852 41 S HN 0.327 nan 8.310 nan 0.000 0.457 42 I N 0.740 121.310 120.570 -0.001 0.000 2.286 42 I HA -0.099 4.069 4.170 -0.003 0.000 0.245 42 I C 2.060 178.168 176.117 -0.015 0.000 1.104 42 I CA 0.946 62.237 61.300 -0.015 0.000 1.397 42 I CB -0.139 37.846 38.000 -0.025 0.000 1.072 42 I HN 0.301 nan 8.210 nan 0.000 0.417 43 L N -0.041 121.176 121.223 -0.009 0.000 2.162 43 L HA -0.028 4.310 4.340 -0.003 0.000 0.205 43 L C 1.488 178.357 176.870 -0.002 0.000 1.086 43 L CA 0.994 55.829 54.840 -0.009 0.000 0.778 43 L CB -0.243 41.811 42.059 -0.009 0.000 0.928 43 L HN 0.317 nan 8.230 nan 0.000 0.446 44 N N -1.199 117.503 118.700 0.004 0.000 2.168 44 N HA 0.101 4.839 4.740 -0.003 0.000 0.216 44 N C 1.038 176.563 175.510 0.024 0.000 1.259 44 N CA 0.570 53.628 53.050 0.013 0.000 0.902 44 N CB 1.326 39.821 38.487 0.013 0.000 1.079 44 N HN 0.161 nan 8.380 nan 0.000 0.507 45 G N 0.461 109.275 108.800 0.024 0.000 4.379 45 G HA2 0.150 4.108 3.960 -0.003 0.000 0.290 45 G HA3 0.150 4.108 3.960 -0.003 0.000 0.290 45 G C -0.227 174.709 174.900 0.060 0.000 1.065 45 G CA -0.498 44.627 45.100 0.041 0.000 0.833 45 G HN 0.112 nan 8.290 nan 0.000 0.512 46 N N 0.767 119.499 118.700 0.053 0.000 2.710 46 N HA -0.237 4.501 4.740 -0.003 0.000 0.249 46 N C 0.959 176.529 175.510 0.099 0.000 1.059 46 N CA 0.719 53.816 53.050 0.078 0.000 0.720 46 N CB -0.728 37.822 38.487 0.105 0.000 0.983 46 N HN 0.559 nan 8.380 nan 0.000 0.544 47 R N -3.435 117.083 120.500 0.031 0.000 3.776 47 R HA -0.217 4.121 4.340 -0.003 0.000 0.312 47 R C -0.543 175.701 176.300 -0.093 0.000 1.181 47 R CA 0.913 57.002 56.100 -0.018 0.000 0.836 47 R CB -1.802 28.501 30.300 0.005 0.000 1.324 47 R HN 0.481 nan 8.270 nan 0.000 0.501 48 A N 0.294 123.046 122.820 -0.113 0.000 2.330 48 A HA 0.673 4.991 4.320 -0.003 0.000 0.327 48 A C -0.116 177.314 177.584 -0.257 0.000 1.155 48 A CA -0.445 51.401 52.037 -0.319 0.000 0.803 48 A CB 1.640 20.385 19.000 -0.426 0.000 1.208 48 A HN 0.024 nan 8.150 nan 0.000 0.477 49 V N 3.995 123.696 119.914 -0.355 0.000 2.407 49 V HA 0.285 4.403 4.120 -0.003 0.000 0.291 49 V C -0.680 175.425 176.094 0.019 0.000 1.018 49 V CA -0.334 61.873 62.300 -0.155 0.000 0.842 49 V CB 1.115 32.807 31.823 -0.220 0.000 0.996 49 V HN 0.768 nan 8.190 nan 0.000 0.426 50 I N 6.538 127.175 120.570 0.111 0.000 2.428 50 I HA 0.507 4.675 4.170 -0.003 0.000 0.289 50 I C -0.131 176.212 176.117 0.378 0.000 1.019 50 I CA 0.076 61.488 61.300 0.186 0.000 1.351 50 I CB 0.726 38.790 38.000 0.106 0.000 1.412 50 I HN 0.625 nan 8.210 nan 0.000 0.513 51 F N 3.592 123.646 119.950 0.173 0.000 2.643 51 F HA 0.831 5.356 4.527 -0.003 0.000 0.314 51 F C -1.207 174.666 175.800 0.122 0.000 1.096 51 F CA -0.857 57.271 58.000 0.214 0.000 0.953 51 F CB 1.872 41.095 39.000 0.372 0.000 1.345 51 F HN 0.337 nan 8.300 nan 0.000 0.468 52 D N 0.647 121.043 120.400 -0.007 0.000 2.609 52 D HA 0.615 5.253 4.640 -0.003 0.000 0.239 52 D C -1.631 174.566 176.300 -0.172 0.000 1.229 52 D CA -0.210 53.624 54.000 -0.276 0.000 0.808 52 D CB 2.781 43.446 40.800 -0.225 0.000 1.448 52 D HN 0.871 nan 8.370 nan 0.000 0.433 53 V N -0.750 118.897 119.914 -0.445 0.000 3.007 53 V HA 0.793 4.911 4.120 -0.003 0.000 0.311 53 V C -1.611 174.046 176.094 -0.728 0.000 1.120 53 V CA -0.693 61.369 62.300 -0.397 0.000 0.980 53 V CB 1.687 33.343 31.823 -0.277 0.000 1.033 53 V HN 0.484 nan 8.190 nan 0.000 0.429 54 Y N 0.683 120.800 120.300 -0.306 0.000 2.442 54 Y HA 0.762 5.310 4.550 -0.003 0.000 0.344 54 Y C -0.871 174.869 175.900 -0.266 0.000 0.976 54 Y CA -0.861 57.163 58.100 -0.127 0.000 1.040 54 Y CB 1.888 40.361 38.460 0.021 0.000 1.228 54 Y HN 0.783 nan 8.280 nan 0.000 0.451 55 W N 2.006 123.451 121.300 0.243 0.000 2.627 55 W HA 0.391 5.049 4.660 -0.003 0.000 0.339 55 W C -0.437 176.096 176.519 0.024 0.000 1.058 55 W CA -0.632 56.821 57.345 0.179 0.000 1.223 55 W CB 1.231 30.864 29.460 0.288 0.000 1.389 55 W HN 0.367 nan 8.180 nan 0.000 0.541 56 D N 2.086 122.632 120.400 0.243 0.000 2.280 56 D HA 0.232 4.870 4.640 -0.003 0.000 0.243 56 D C -0.534 175.671 176.300 -0.158 0.000 1.129 56 D CA -0.032 53.990 54.000 0.037 0.000 0.848 56 D CB 1.446 42.286 40.800 0.067 0.000 1.107 56 D HN 0.051 nan 8.370 nan 0.000 0.471 57 V N 2.763 122.412 119.914 -0.441 0.000 3.003 57 V HA 0.585 4.703 4.120 -0.003 0.000 0.305 57 V C 1.075 176.858 176.094 -0.519 0.000 1.078 57 V CA -0.237 61.503 62.300 -0.933 0.000 1.083 57 V CB 1.662 32.924 31.823 -0.934 0.000 1.039 57 V HN 0.701 nan 8.190 nan 0.000 0.481 58 G N 1.911 110.468 108.800 -0.405 0.000 2.591 58 G HA2 0.681 4.639 3.960 -0.003 0.000 0.306 58 G HA3 0.681 4.639 3.960 -0.003 0.000 0.306 58 G C -1.323 173.764 174.900 0.311 0.000 1.334 58 G CA -0.395 44.702 45.100 -0.005 0.000 0.981 58 G HN 0.460 nan 8.290 nan 0.000 0.491 67 K N 1.006 121.391 120.400 -0.024 0.000 2.211 67 K HA 0.035 4.353 4.320 -0.003 0.000 0.203 67 K C 2.167 178.795 176.600 0.048 0.000 1.050 67 K CA 1.974 58.268 56.287 0.010 0.000 0.945 67 K CB -0.212 32.288 32.500 0.001 0.000 0.732 67 K HN 0.832 nan 8.250 nan 0.000 0.451 68 T N -2.391 112.128 114.554 -0.058 0.000 3.129 68 T HA -0.009 4.339 4.350 -0.003 0.000 0.251 68 T C 1.616 176.282 174.700 -0.056 0.000 1.117 68 T CA 0.576 62.572 62.100 -0.174 0.000 1.034 68 T CB -0.080 68.485 68.868 -0.504 0.000 0.968 68 T HN 0.121 nan 8.240 nan 0.000 0.526 69 S N 0.865 116.560 115.700 -0.009 0.000 2.507 69 S HA 0.127 4.595 4.470 -0.003 0.000 0.235 69 S C 2.127 176.760 174.600 0.055 0.000 0.988 69 S CA 0.537 58.729 58.200 -0.013 0.000 0.944 69 S CB -0.864 62.321 63.200 -0.025 0.000 0.762 69 S HN 0.593 nan 8.310 nan 0.000 0.526 70 G N -0.252 108.643 108.800 0.158 0.000 2.777 70 G HA2 0.152 4.110 3.960 -0.003 0.000 0.211 70 G HA3 0.152 4.110 3.960 -0.003 0.000 0.211 70 G C -0.091 174.950 174.900 0.234 0.000 1.149 70 G CA -0.673 44.528 45.100 0.168 0.000 0.785 70 G HN 0.449 nan 8.290 nan 0.000 0.536 71 W N 0.926 122.216 121.300 -0.017 0.000 2.223 71 W HA 0.560 5.218 4.660 -0.003 0.000 0.334 71 W C 0.553 177.194 176.519 0.204 0.000 1.334 71 W CA -0.305 57.066 57.345 0.043 0.000 1.246 71 W CB 0.752 30.095 29.460 -0.194 0.000 1.184 71 W HN -0.088 nan 8.180 nan 0.000 0.563 72 S N 3.135 119.167 115.700 0.553 0.000 2.557 72 S HA 0.452 4.920 4.470 -0.003 0.000 0.291 72 S C -1.281 173.707 174.600 0.647 0.000 1.116 72 S CA -0.927 57.627 58.200 0.591 0.000 0.992 72 S CB 0.492 63.858 63.200 0.277 0.000 1.028 72 S HN 0.340 nan 8.310 nan 0.000 0.484 73 L N 5.315 126.883 121.223 0.574 0.000 2.477 73 L HA 0.340 4.678 4.340 -0.003 0.000 0.272 73 L C 1.100 178.005 176.870 0.059 0.000 1.157 73 L CA 1.053 55.837 54.840 -0.093 0.000 0.889 73 L CB 0.806 42.679 42.059 -0.310 0.000 1.158 73 L HN 0.789 nan 8.230 nan 0.000 0.473 74 S N 0.964 116.663 115.700 -0.001 0.000 2.554 74 S HA 0.379 4.847 4.470 -0.003 0.000 0.227 74 S C 0.441 175.056 174.600 0.025 0.000 1.050 74 S CA 0.068 58.311 58.200 0.071 0.000 0.927 74 S CB 0.205 63.469 63.200 0.106 0.000 0.859 74 S HN 0.571 nan 8.310 nan 0.000 0.494 75 S N 0.196 115.893 115.700 -0.006 0.000 2.556 75 S HA 0.751 5.219 4.470 -0.003 0.000 0.271 75 S C -1.431 173.135 174.600 -0.058 0.000 1.135 75 S CA -0.639 57.488 58.200 -0.122 0.000 0.858 75 S CB 2.197 65.206 63.200 -0.319 0.000 1.114 75 S HN 0.224 nan 8.310 nan 0.000 0.468 76 V N 2.031 121.799 119.914 -0.243 0.000 2.709 76 V HA 0.569 4.687 4.120 -0.003 0.000 0.308 76 V C -0.493 175.462 176.094 -0.232 0.000 1.062 76 V CA -0.738 61.520 62.300 -0.071 0.000 0.901 76 V CB 1.994 33.828 31.823 0.019 0.000 1.003 76 V HN 0.806 nan 8.190 nan 0.000 0.425 77 K N 4.620 125.043 120.400 0.037 0.000 2.221 77 K HA 0.790 5.108 4.320 -0.003 0.000 0.258 77 K C -1.759 174.984 176.600 0.240 0.000 0.944 77 K CA -0.655 55.675 56.287 0.071 0.000 0.823 77 K CB 1.546 34.222 32.500 0.293 0.000 1.113 77 K HN 0.645 nan 8.250 nan 0.000 0.431 78 L N 2.910 124.268 121.223 0.226 0.000 2.372 78 L HA 0.388 4.726 4.340 -0.003 0.000 0.274 78 L C -0.886 176.142 176.870 0.264 0.000 0.988 78 L CA -0.696 54.307 54.840 0.271 0.000 0.833 78 L CB 2.137 44.309 42.059 0.188 0.000 1.236 78 L HN 0.608 nan 8.230 nan 0.000 0.410 79 S N 0.839 116.689 115.700 0.251 0.000 2.536 79 S HA 0.840 5.308 4.470 -0.003 0.000 0.298 79 S C -0.113 174.578 174.600 0.152 0.000 1.083 79 S CA -0.703 57.624 58.200 0.212 0.000 0.995 79 S CB 2.252 65.587 63.200 0.226 0.000 1.058 79 S HN 0.713 nan 8.310 nan 0.000 0.488 80 T N -0.950 113.676 114.554 0.120 0.000 2.831 80 T HA 0.573 4.922 4.350 -0.003 0.000 0.287 80 T C 0.939 175.700 174.700 0.101 0.000 1.070 80 T CA -0.893 61.253 62.100 0.078 0.000 1.010 80 T CB 1.089 69.975 68.868 0.030 0.000 1.264 80 T HN 0.332 nan 8.240 nan 0.000 0.532 81 R N 1.177 121.726 120.500 0.083 0.000 2.227 81 R HA -0.219 4.119 4.340 -0.003 0.000 0.246 81 R C 1.544 177.934 176.300 0.150 0.000 1.119 81 R CA 2.757 58.922 56.100 0.108 0.000 0.930 81 R CB -1.239 29.102 30.300 0.069 0.000 0.912 81 R HN 0.748 nan 8.270 nan 0.000 0.435 82 N N -0.999 117.751 118.700 0.083 0.000 2.282 82 N HA 0.159 4.897 4.740 -0.003 0.000 0.185 82 N C -0.345 175.187 175.510 0.036 0.000 1.099 82 N CA 0.299 53.392 53.050 0.073 0.000 0.878 82 N CB 0.803 39.299 38.487 0.015 0.000 0.993 82 N HN 0.175 nan 8.380 nan 0.000 0.481 83 L N -0.295 120.927 121.223 -0.002 0.000 2.350 83 L HA 0.533 4.871 4.340 -0.003 0.000 0.260 83 L C -0.841 176.118 176.870 0.147 0.000 1.015 83 L CA -0.899 53.898 54.840 -0.071 0.000 0.821 83 L CB 2.918 44.647 42.059 -0.551 0.000 1.370 83 L HN -0.161 nan 8.230 nan 0.000 0.416 84 C N 2.897 122.394 119.300 0.328 0.000 2.442 84 C HA 0.663 5.121 4.460 -0.003 0.000 0.335 84 C C -0.879 174.426 174.990 0.525 0.000 1.134 84 C CA -0.485 58.767 59.018 0.390 0.000 1.344 84 C CB 0.668 28.620 27.740 0.354 0.000 1.956 84 C HN 0.671 nan 8.230 nan 0.000 0.438 85 L N 6.095 127.607 121.223 0.481 0.000 2.307 85 L HA 0.781 5.119 4.340 -0.003 0.000 0.284 85 L C -1.143 175.866 176.870 0.232 0.000 1.023 85 L CA -0.075 54.969 54.840 0.339 0.000 0.810 85 L CB 1.207 43.452 42.059 0.310 0.000 1.231 85 L HN 0.671 nan 8.230 nan 0.000 0.423 86 F N 5.863 125.815 119.950 0.004 0.000 2.499 86 F HA 0.591 5.116 4.527 -0.003 0.000 0.333 86 F C -1.360 174.394 175.800 -0.078 0.000 1.138 86 F CA -0.644 57.352 58.000 -0.006 0.000 0.945 86 F CB 1.210 40.202 39.000 -0.012 0.000 1.181 86 F HN 0.299 nan 8.300 nan 0.000 0.435 87 L N 6.879 127.948 121.223 -0.257 0.000 2.287 87 L HA 0.572 4.910 4.340 -0.003 0.000 0.287 87 L C -0.286 176.493 176.870 -0.151 0.000 1.022 87 L CA -0.765 53.979 54.840 -0.161 0.000 0.814 87 L CB 1.455 43.404 42.059 -0.183 0.000 1.217 87 L HN 0.500 nan 8.230 nan 0.000 0.420 88 R N 4.773 125.261 120.500 -0.020 0.000 2.255 88 R HA 0.625 4.963 4.340 -0.003 0.000 0.326 88 R C -0.937 175.357 176.300 -0.010 0.000 0.986 88 R CA -0.636 55.473 56.100 0.015 0.000 0.847 88 R CB 1.433 31.778 30.300 0.075 0.000 1.111 88 R HN 0.517 nan 8.270 nan 0.000 0.452 89 L N 4.322 125.547 121.223 0.003 0.000 2.334 89 L HA 0.593 4.932 4.340 -0.003 0.000 0.272 89 L C -1.845 175.091 176.870 0.109 0.000 1.020 89 L CA -2.220 52.633 54.840 0.022 0.000 0.812 89 L CB 1.420 43.478 42.059 -0.000 0.000 1.264 89 L HN 0.371 nan 8.230 nan 0.000 0.439 90 P HA 0.260 nan 4.420 nan 0.000 0.281 90 P C -1.625 175.822 177.300 0.244 0.000 1.281 90 P CA -0.700 62.511 63.100 0.184 0.000 0.811 90 P CB 1.473 33.296 31.700 0.206 0.000 1.154 91 K N 1.162 121.664 120.400 0.169 0.000 2.507 91 K HA 0.436 4.754 4.320 -0.003 0.000 0.252 91 K C -2.201 174.445 176.600 0.076 0.000 0.943 91 K CA -1.547 54.813 56.287 0.123 0.000 0.808 91 K CB 1.043 33.600 32.500 0.095 0.000 1.142 91 K HN 0.362 nan 8.250 nan 0.000 0.426 92 P HA 0.245 nan 4.420 nan 0.000 0.279 92 P C -0.384 176.953 177.300 0.062 0.000 1.276 92 P CA -0.479 62.605 63.100 -0.027 0.000 0.801 92 P CB 0.513 32.155 31.700 -0.097 0.000 1.127 93 F N -0.316 119.598 119.950 -0.060 0.000 2.506 93 F HA 0.082 4.607 4.527 -0.003 0.000 0.351 93 F C 1.746 177.394 175.800 -0.254 0.000 1.136 93 F CA -0.291 57.674 58.000 -0.058 0.000 1.298 93 F CB 0.374 39.394 39.000 0.034 0.000 1.145 93 F HN 0.217 nan 8.300 nan 0.000 0.593 94 H N 0.824 120.019 119.070 0.209 0.000 2.915 94 H HA 0.107 4.661 4.556 -0.003 0.000 0.298 94 H C 0.025 175.385 175.328 0.053 0.000 1.516 94 H CA -0.791 55.323 56.048 0.109 0.000 1.480 94 H CB 0.773 30.573 29.762 0.062 0.000 1.847 94 H HN 0.501 nan 8.280 nan 0.000 0.806 95 D N -0.229 120.271 120.400 0.166 0.000 2.310 95 D HA -0.121 4.518 4.640 -0.003 0.000 0.212 95 D C 1.448 177.757 176.300 0.015 0.000 0.965 95 D CA 0.780 54.811 54.000 0.053 0.000 0.879 95 D CB -0.348 40.477 40.800 0.042 0.000 0.921 95 D HN 0.597 nan 8.370 nan 0.000 0.510 96 N N -0.028 118.692 118.700 0.034 0.000 2.459 96 N HA -0.078 4.660 4.740 -0.003 0.000 0.181 96 N C 1.518 177.011 175.510 -0.029 0.000 1.046 96 N CA 0.298 53.348 53.050 -0.000 0.000 0.904 96 N CB -0.216 38.270 38.487 -0.001 0.000 0.964 96 N HN 0.137 nan 8.380 nan 0.000 0.444 97 L N 0.192 121.385 121.223 -0.051 0.000 2.554 97 L HA 0.097 4.435 4.340 -0.003 0.000 0.226 97 L C 1.927 178.784 176.870 -0.022 0.000 1.137 97 L CA 0.376 55.159 54.840 -0.095 0.000 0.863 97 L CB -0.088 41.793 42.059 -0.297 0.000 0.985 97 L HN 0.166 nan 8.230 nan 0.000 0.451 98 K N 0.029 120.378 120.400 -0.084 0.000 2.152 98 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 98 K C 1.382 178.004 176.600 0.037 0.000 1.048 98 K CA 1.319 57.547 56.287 -0.099 0.000 0.933 98 K CB -0.104 32.335 32.500 -0.102 0.000 0.721 98 K HN 0.268 nan 8.250 nan 0.000 0.447 99 D N 0.830 121.248 120.400 0.030 0.000 2.178 99 D HA -0.139 4.499 4.640 -0.003 0.000 0.201 99 D C 1.768 178.121 176.300 0.088 0.000 0.980 99 D CA 0.790 54.818 54.000 0.047 0.000 0.842 99 D CB -0.014 40.791 40.800 0.010 0.000 0.948 99 D HN 0.070 nan 8.370 nan 0.000 0.472 100 L N -0.303 120.976 121.223 0.092 0.000 2.179 100 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 100 L C 1.895 178.917 176.870 0.253 0.000 1.096 100 L CA 1.281 56.176 54.840 0.091 0.000 0.779 100 L CB -0.486 41.579 42.059 0.010 0.000 0.922 100 L HN -0.081 nan 8.230 nan 0.000 0.443 101 Y N 0.277 120.617 120.300 0.068 0.000 2.145 101 Y HA -0.173 4.374 4.550 -0.003 0.000 0.286 101 Y C 2.729 178.673 175.900 0.073 0.000 1.145 101 Y CA 1.586 59.741 58.100 0.091 0.000 1.148 101 Y CB -0.588 37.912 38.460 0.067 0.000 0.981 101 Y HN 0.138 nan 8.280 nan 0.000 0.507 102 R N -1.070 119.563 120.500 0.222 0.000 2.096 102 R HA -0.231 4.108 4.340 -0.003 0.000 0.240 102 R C 2.224 178.579 176.300 0.092 0.000 1.139 102 R CA 1.974 58.145 56.100 0.118 0.000 0.952 102 R CB -1.016 29.333 30.300 0.081 0.000 0.854 102 R HN 0.332 nan 8.270 nan 0.000 0.436 103 F N 0.622 120.553 119.950 -0.031 0.000 2.102 103 F HA -0.163 4.362 4.527 -0.003 0.000 0.298 103 F C 1.790 177.544 175.800 -0.077 0.000 1.105 103 F CA 1.443 59.400 58.000 -0.073 0.000 1.239 103 F CB -0.320 38.589 39.000 -0.152 0.000 0.991 103 F HN -0.108 nan 8.300 nan 0.000 0.474 104 F N -0.247 119.591 119.950 -0.187 0.000 2.604 104 F HA 0.011 4.537 4.527 -0.003 0.000 0.298 104 F C 2.202 177.723 175.800 -0.465 0.000 1.131 104 F CA 0.394 57.976 58.000 -0.697 0.000 1.457 104 F CB -0.250 38.357 39.000 -0.655 0.000 1.095 104 F HN 0.079 nan 8.300 nan 0.000 0.574 105 A N -1.096 121.693 122.820 -0.053 0.000 2.275 105 A HA 0.065 4.383 4.320 -0.003 0.000 0.212 105 A C 1.177 178.734 177.584 -0.046 0.000 1.201 105 A CA 0.077 52.092 52.037 -0.037 0.000 0.843 105 A CB -0.378 18.616 19.000 -0.008 0.000 0.873 105 A HN 0.118 nan 8.150 nan 0.000 0.492 106 S N -0.027 115.629 115.700 -0.074 0.000 2.562 106 S HA 0.195 4.663 4.470 -0.003 0.000 0.281 106 S C 0.773 175.330 174.600 -0.072 0.000 1.333 106 S CA -0.110 57.974 58.200 -0.193 0.000 1.052 106 S CB 0.412 63.394 63.200 -0.363 0.000 0.884 106 S HN 0.452 nan 8.310 nan 0.000 0.506 107 K N 3.697 124.045 120.400 -0.087 0.000 2.397 107 K HA 0.160 4.478 4.320 -0.003 0.000 0.202 107 K C 0.326 177.031 176.600 0.174 0.000 1.022 107 K CA -0.024 56.288 56.287 0.042 0.000 1.141 107 K CB 0.134 32.675 32.500 0.067 0.000 0.857 107 K HN 0.535 nan 8.250 nan 0.000 0.514 108 F N 0.838 120.739 119.950 -0.082 0.000 2.293 108 F HA -0.041 4.484 4.527 -0.003 0.000 0.297 108 F C 1.329 177.041 175.800 -0.146 0.000 1.089 108 F CA 0.076 58.019 58.000 -0.094 0.000 1.377 108 F CB -0.268 38.676 39.000 -0.093 0.000 1.051 108 F HN -0.218 nan 8.300 nan 0.000 0.511 109 V N -3.696 116.179 119.914 -0.064 0.000 3.158 109 V HA 0.662 4.781 4.120 -0.003 0.000 0.311 109 V C -0.217 175.654 176.094 -0.371 0.000 1.181 109 V CA -0.810 61.332 62.300 -0.264 0.000 1.054 109 V CB 1.408 32.944 31.823 -0.479 0.000 1.085 109 V HN -0.145 nan 8.190 nan 0.000 0.446 110 T N 2.083 116.388 114.554 -0.415 0.000 2.771 110 T HA 0.624 4.972 4.350 -0.003 0.000 0.281 110 T C -0.805 173.557 174.700 -0.565 0.000 0.982 110 T CA 0.199 62.061 62.100 -0.397 0.000 0.978 110 T CB 0.544 69.188 68.868 -0.373 0.000 0.930 110 T HN 0.458 nan 8.240 nan 0.000 0.447 111 F N 2.999 122.848 119.950 -0.168 0.000 2.404 111 F HA 0.339 4.864 4.527 -0.003 0.000 0.359 111 F C 0.373 176.227 175.800 0.090 0.000 1.134 111 F CA -0.681 57.278 58.000 -0.069 0.000 1.160 111 F CB 0.372 39.236 39.000 -0.226 0.000 1.186 111 F HN 0.179 nan 8.300 nan 0.000 0.526 112 V N 3.531 123.542 119.914 0.161 0.000 2.407 112 V HA 0.770 4.888 4.120 -0.003 0.000 0.278 112 V C 0.472 176.649 176.094 0.137 0.000 1.037 112 V CA -0.498 61.812 62.300 0.017 0.000 0.900 112 V CB 1.000 32.627 31.823 -0.327 0.000 0.983 112 V HN 0.846 nan 8.190 nan 0.000 0.459 113 G N 3.078 111.884 108.800 0.009 0.000 2.642 113 G HA2 0.680 4.638 3.960 -0.003 0.000 0.293 113 G HA3 0.680 4.638 3.960 -0.003 0.000 0.293 113 G C -1.628 173.158 174.900 -0.191 0.000 1.341 113 G CA -0.603 44.282 45.100 -0.359 0.000 0.916 113 G HN 0.499 nan 8.290 nan 0.000 0.474 114 V N 1.529 121.308 119.914 -0.225 0.000 2.495 114 V HA 0.365 4.484 4.120 -0.003 0.000 0.298 114 V C -0.347 175.679 176.094 -0.114 0.000 1.031 114 V CA -0.612 61.618 62.300 -0.116 0.000 0.871 114 V CB 1.497 33.273 31.823 -0.078 0.000 0.988 114 V HN 0.825 nan 8.190 nan 0.000 0.432 115 Q N 3.517 123.276 119.800 -0.069 0.000 2.437 115 Q HA -0.217 4.121 4.340 -0.003 0.000 0.354 115 Q C 0.404 176.375 176.000 -0.049 0.000 1.402 115 Q CA 1.108 56.884 55.803 -0.045 0.000 1.020 115 Q CB -1.147 27.577 28.738 -0.023 0.000 1.220 115 Q HN 0.979 nan 8.270 nan 0.000 0.368 116 I N -3.789 116.754 120.570 -0.046 0.000 3.974 116 I HA 0.169 4.337 4.170 -0.003 0.000 0.334 116 I C 1.555 177.684 176.117 0.020 0.000 1.437 116 I CA -0.171 61.118 61.300 -0.018 0.000 1.113 116 I CB 0.229 38.218 38.000 -0.018 0.000 1.063 116 I HN 0.145 nan 8.210 nan 0.000 0.400 117 E N 2.223 122.424 120.200 0.002 0.000 2.031 117 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 117 E C 1.744 178.329 176.600 -0.026 0.000 0.994 117 E CA 1.661 58.059 56.400 -0.003 0.000 0.800 117 E CB 0.166 29.862 29.700 -0.006 0.000 0.752 117 E HN 0.507 nan 8.360 nan 0.000 0.447 118 E N 0.923 121.092 120.200 -0.052 0.000 2.077 118 E HA -0.199 4.150 4.350 -0.003 0.000 0.193 118 E C 1.865 178.401 176.600 -0.107 0.000 0.989 118 E CA 1.042 57.369 56.400 -0.122 0.000 0.800 118 E CB -0.315 29.274 29.700 -0.186 0.000 0.746 118 E HN 0.408 nan 8.360 nan 0.000 0.452 119 D N 1.072 121.482 120.400 0.016 0.000 2.116 119 D HA -0.166 4.472 4.640 -0.003 0.000 0.193 119 D C 2.252 178.657 176.300 0.174 0.000 0.998 119 D CA 0.879 55.008 54.000 0.214 0.000 0.836 119 D CB -0.282 40.688 40.800 0.283 0.000 0.951 119 D HN 0.182 nan 8.370 nan 0.000 0.449 120 L N 0.856 122.126 121.223 0.079 0.000 2.046 120 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 120 L C 2.100 178.970 176.870 0.001 0.000 1.077 120 L CA 0.984 55.844 54.840 0.033 0.000 0.747 120 L CB -0.305 41.761 42.059 0.013 0.000 0.896 120 L HN -0.101 nan 8.230 nan 0.000 0.432 121 D N 0.149 120.527 120.400 -0.037 0.000 2.117 121 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 121 D C 2.389 178.628 176.300 -0.103 0.000 0.987 121 D CA 1.200 55.154 54.000 -0.077 0.000 0.829 121 D CB -0.151 40.581 40.800 -0.115 0.000 0.961 121 D HN 0.254 nan 8.370 nan 0.000 0.460 122 L N 0.233 121.359 121.223 -0.161 0.000 2.027 122 L HA -0.129 4.209 4.340 -0.003 0.000 0.206 122 L C 2.588 179.505 176.870 0.078 0.000 1.074 122 L CA 0.600 55.291 54.840 -0.249 0.000 0.745 122 L CB -0.394 41.206 42.059 -0.765 0.000 0.898 122 L HN 0.009 nan 8.230 nan 0.000 0.433 123 L N -0.527 120.884 121.223 0.314 0.000 2.013 123 L HA -0.294 4.044 4.340 -0.003 0.000 0.212 123 L C 2.849 179.803 176.870 0.139 0.000 1.073 123 L CA 1.557 56.591 54.840 0.323 0.000 0.753 123 L CB -0.541 41.581 42.059 0.106 0.000 0.890 123 L HN 0.249 nan 8.230 nan 0.000 0.432 124 R N -0.211 120.315 120.500 0.044 0.000 2.062 124 R HA -0.153 4.185 4.340 -0.003 0.000 0.231 124 R C 2.327 178.638 176.300 0.019 0.000 1.136 124 R CA 1.411 57.521 56.100 0.016 0.000 0.948 124 R CB -0.038 30.254 30.300 -0.013 0.000 0.845 124 R HN 0.273 nan 8.270 nan 0.000 0.430 125 E N 0.199 120.387 120.200 -0.020 0.000 2.106 125 E HA -0.124 4.225 4.350 -0.003 0.000 0.192 125 E C 1.562 178.125 176.600 -0.061 0.000 0.984 125 E CA 1.089 57.460 56.400 -0.048 0.000 0.806 125 E CB -0.119 29.526 29.700 -0.092 0.000 0.750 125 E HN 0.387 nan 8.360 nan 0.000 0.458 126 N N -0.439 118.208 118.700 -0.088 0.000 2.402 126 N HA -0.027 4.711 4.740 -0.003 0.000 0.174 126 N C 1.416 176.728 175.510 -0.331 0.000 1.027 126 N CA 0.773 53.682 53.050 -0.235 0.000 0.891 126 N CB 0.054 38.353 38.487 -0.313 0.000 1.016 126 N HN 0.257 nan 8.380 nan 0.000 0.439 127 H N -1.413 117.721 119.070 0.107 0.000 3.046 127 H HA 0.316 4.870 4.556 -0.003 0.000 0.262 127 H C 0.800 176.279 175.328 0.251 0.000 1.044 127 H CA 0.671 56.816 56.048 0.162 0.000 1.209 127 H CB 0.719 30.603 29.762 0.203 0.000 1.507 127 H HN 0.200 nan 8.280 nan 0.000 0.507 128 G N 1.788 110.727 108.800 0.231 0.000 2.179 128 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.257 128 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.257 128 G C 0.171 175.200 174.900 0.216 0.000 1.010 128 G CA 0.453 45.689 45.100 0.226 0.000 0.736 128 G HN 0.386 nan 8.290 nan 0.000 0.513 129 L N 0.905 122.119 121.223 -0.016 0.000 2.265 129 L HA 0.654 4.992 4.340 -0.003 0.000 0.288 129 L C 0.035 176.778 176.870 -0.211 0.000 1.058 129 L CA -0.858 53.758 54.840 -0.374 0.000 0.809 129 L CB 1.206 42.862 42.059 -0.671 0.000 1.179 129 L HN -0.043 nan 8.230 nan 0.000 0.429 130 V N 6.813 126.627 119.914 -0.167 0.000 2.417 130 V HA 0.383 4.501 4.120 -0.003 0.000 0.291 130 V C 0.135 176.110 176.094 -0.199 0.000 1.024 130 V CA -0.412 61.811 62.300 -0.128 0.000 0.861 130 V CB 1.728 33.529 31.823 -0.037 0.000 0.985 130 V HN 0.559 nan 8.190 nan 0.000 0.436 131 I N 5.509 125.936 120.570 -0.239 0.000 2.330 131 I HA 0.430 4.598 4.170 -0.003 0.000 0.286 131 I C 1.306 177.361 176.117 -0.103 0.000 1.025 131 I CA -0.401 60.737 61.300 -0.270 0.000 1.197 131 I CB 1.138 38.860 38.000 -0.463 0.000 1.358 131 I HN 0.592 nan 8.210 nan 0.000 0.467 132 R N 3.236 123.710 120.500 -0.044 0.000 2.148 132 R HA -0.022 4.316 4.340 -0.003 0.000 0.223 132 R C 0.759 177.079 176.300 0.032 0.000 1.088 132 R CA 0.877 56.976 56.100 -0.001 0.000 0.985 132 R CB 0.002 30.305 30.300 0.006 0.000 0.880 132 R HN 0.601 nan 8.270 nan 0.000 0.451 133 N N 0.327 119.075 118.700 0.080 0.000 2.790 133 N HA 0.270 5.008 4.740 -0.003 0.000 0.256 133 N C -1.721 173.876 175.510 0.144 0.000 1.409 133 N CA -0.198 52.912 53.050 0.099 0.000 0.799 133 N CB 1.083 39.620 38.487 0.083 0.000 1.170 133 N HN 0.042 nan 8.380 nan 0.000 0.507 134 A N 2.641 125.523 122.820 0.103 0.000 2.380 134 A HA 0.745 5.064 4.320 -0.003 0.000 0.315 134 A C -1.024 176.627 177.584 0.111 0.000 1.101 134 A CA -0.701 51.418 52.037 0.138 0.000 0.771 134 A CB 1.376 20.435 19.000 0.099 0.000 1.287 134 A HN 0.583 nan 8.150 nan 0.000 0.436 135 I N 1.064 121.711 120.570 0.128 0.000 2.656 135 I HA 0.307 4.476 4.170 -0.003 0.000 0.292 135 I C -0.953 175.228 176.117 0.106 0.000 1.144 135 I CA -0.581 60.782 61.300 0.104 0.000 1.038 135 I CB 1.808 39.874 38.000 0.110 0.000 1.244 135 I HN 0.828 nan 8.210 nan 0.000 0.420 136 N N 6.033 124.779 118.700 0.075 0.000 2.555 136 N HA 0.102 4.840 4.740 -0.003 0.000 0.244 136 N C 0.743 176.274 175.510 0.034 0.000 1.114 136 N CA -0.191 52.880 53.050 0.036 0.000 0.963 136 N CB 1.315 39.812 38.487 0.015 0.000 1.276 136 N HN 0.605 nan 8.380 nan 0.000 0.510 137 V N 4.055 123.998 119.914 0.049 0.000 2.759 137 V HA -0.092 4.027 4.120 -0.003 0.000 0.256 137 V C 2.042 178.160 176.094 0.040 0.000 1.080 137 V CA 2.215 64.573 62.300 0.096 0.000 1.101 137 V CB -0.514 31.399 31.823 0.150 0.000 0.698 137 V HN 0.827 nan 8.190 nan 0.000 0.477 138 G N -0.702 108.088 108.800 -0.017 0.000 2.432 138 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.219 138 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.219 138 G C 1.608 176.445 174.900 -0.105 0.000 1.135 138 G CA 1.081 46.141 45.100 -0.067 0.000 0.767 138 G HN 0.538 nan 8.290 nan 0.000 0.550 139 K N -0.429 119.912 120.400 -0.098 0.000 2.062 139 K HA 0.046 4.364 4.320 -0.003 0.000 0.205 139 K C 2.381 178.951 176.600 -0.050 0.000 1.051 139 K CA 0.833 57.055 56.287 -0.108 0.000 0.941 139 K CB -0.256 32.195 32.500 -0.081 0.000 0.719 139 K HN 0.220 nan 8.250 nan 0.000 0.440 140 L N 1.134 122.354 121.223 -0.005 0.000 2.012 140 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 140 L C 2.179 179.042 176.870 -0.012 0.000 1.073 140 L CA 2.219 57.066 54.840 0.012 0.000 0.748 140 L CB -0.786 41.313 42.059 0.067 0.000 0.891 140 L HN 0.233 nan 8.230 nan 0.000 0.431 141 A N -0.587 122.226 122.820 -0.011 0.000 1.908 141 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 141 A C 2.444 180.012 177.584 -0.027 0.000 1.181 141 A CA 1.966 53.991 52.037 -0.020 0.000 0.627 141 A CB -1.188 17.805 19.000 -0.012 0.000 0.818 141 A HN 0.615 nan 8.150 nan 0.000 0.445 142 A N -0.442 122.351 122.820 -0.045 0.000 1.873 142 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 142 A C 1.966 179.535 177.584 -0.025 0.000 1.186 142 A CA 1.637 53.648 52.037 -0.043 0.000 0.616 142 A CB -0.518 18.428 19.000 -0.090 0.000 0.823 142 A HN 0.611 nan 8.150 nan 0.000 0.442 143 E N -0.425 119.758 120.200 -0.028 0.000 2.106 143 E HA -0.073 4.275 4.350 -0.003 0.000 0.192 143 E C 2.314 178.904 176.600 -0.016 0.000 0.984 143 E CA 0.834 57.224 56.400 -0.016 0.000 0.806 143 E CB -0.236 29.456 29.700 -0.014 0.000 0.750 143 E HN 0.607 nan 8.360 nan 0.000 0.458 144 A N 0.974 123.780 122.820 -0.023 0.000 1.877 144 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 144 A C 2.089 179.661 177.584 -0.020 0.000 1.186 144 A CA 1.354 53.373 52.037 -0.030 0.000 0.620 144 A CB -0.207 18.764 19.000 -0.048 0.000 0.822 144 A HN -0.019 nan 8.150 nan 0.000 0.443 145 R N -1.134 119.359 120.500 -0.012 0.000 2.317 145 R HA 0.229 4.567 4.340 -0.003 0.000 0.208 145 R C 1.080 177.383 176.300 0.006 0.000 0.914 145 R CA 0.734 56.835 56.100 0.001 0.000 1.060 145 R CB -0.309 29.998 30.300 0.011 0.000 1.015 145 R HN 0.662 nan 8.270 nan 0.000 0.498 146 G N 0.849 109.651 108.800 0.002 0.000 2.390 146 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.299 146 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.299 146 G C -0.333 174.575 174.900 0.014 0.000 1.002 146 G CA 1.035 46.139 45.100 0.007 0.000 0.979 146 G HN 0.293 nan 8.290 nan 0.000 0.513 147 T N 0.580 115.143 114.554 0.015 0.000 2.991 147 T HA 0.417 4.765 4.350 -0.003 0.000 0.347 147 T C 1.801 176.521 174.700 0.034 0.000 1.122 147 T CA -0.541 61.574 62.100 0.025 0.000 1.062 147 T CB 1.004 69.887 68.868 0.024 0.000 1.043 147 T HN 0.192 nan 8.240 nan 0.000 0.491 148 L N 2.162 123.420 121.223 0.057 0.000 2.081 148 L HA -0.111 4.227 4.340 -0.003 0.000 0.212 148 L C 2.610 179.564 176.870 0.141 0.000 1.080 148 L CA 1.146 56.043 54.840 0.096 0.000 0.754 148 L CB -0.475 41.663 42.059 0.133 0.000 0.893 148 L HN 0.436 nan 8.230 nan 0.000 0.433 149 V N 0.234 120.242 119.914 0.155 0.000 2.759 149 V HA -0.179 3.939 4.120 -0.003 0.000 0.256 149 V C 2.254 178.431 176.094 0.137 0.000 1.080 149 V CA 1.147 63.590 62.300 0.238 0.000 1.101 149 V CB -0.108 31.813 31.823 0.163 0.000 0.698 149 V HN 0.333 nan 8.190 nan 0.000 0.477 150 L N -0.044 121.195 121.223 0.028 0.000 2.127 150 L HA -0.216 4.122 4.340 -0.003 0.000 0.211 150 L C 2.479 179.265 176.870 -0.139 0.000 1.089 150 L CA 2.189 57.014 54.840 -0.024 0.000 0.757 150 L CB -0.738 41.306 42.059 -0.024 0.000 0.899 150 L HN 0.471 nan 8.230 nan 0.000 0.434 151 E N 0.640 120.636 120.200 -0.339 0.000 2.267 151 E HA -0.203 4.145 4.350 -0.003 0.000 0.197 151 E C 1.055 177.178 176.600 -0.794 0.000 0.998 151 E CA 1.158 57.146 56.400 -0.687 0.000 0.830 151 E CB 0.070 29.105 29.700 -1.108 0.000 0.751 151 E HN 0.547 nan 8.360 nan 0.000 0.491 152 F N 0.360 120.320 119.950 0.016 0.000 2.708 152 F HA 0.312 4.837 4.527 -0.003 0.000 0.300 152 F C -0.065 175.743 175.800 0.015 0.000 1.118 152 F CA -0.575 57.433 58.000 0.012 0.000 1.307 152 F CB 0.520 39.526 39.000 0.010 0.000 0.986 152 F HN -0.156 nan 8.300 nan 0.000 0.522 153 L N -0.168 121.107 121.223 0.086 0.000 2.344 153 L HA 0.695 5.033 4.340 -0.003 0.000 0.272 153 L C 0.988 177.885 176.870 0.045 0.000 1.035 153 L CA -0.956 53.931 54.840 0.079 0.000 0.807 153 L CB 1.131 43.233 42.059 0.071 0.000 1.237 153 L HN 0.138 nan 8.230 nan 0.000 0.442 154 G N 0.002 108.827 108.800 0.041 0.000 2.535 154 G HA2 0.252 4.210 3.960 -0.003 0.000 0.282 154 G HA3 0.252 4.210 3.960 -0.003 0.000 0.282 154 G C 0.762 175.670 174.900 0.014 0.000 1.350 154 G CA -0.061 45.048 45.100 0.016 0.000 1.039 154 G HN 0.664 nan 8.290 nan 0.000 0.509 155 T N -0.084 114.469 114.554 -0.002 0.000 2.674 155 T HA -0.152 4.196 4.350 -0.003 0.000 0.265 155 T C 2.417 177.140 174.700 0.038 0.000 1.039 155 T CA 1.236 63.341 62.100 0.008 0.000 1.150 155 T CB -0.160 68.706 68.868 -0.002 0.000 0.864 155 T HN 0.394 nan 8.240 nan 0.000 0.427 156 R N 1.338 121.861 120.500 0.038 0.000 2.066 156 R HA -0.070 4.268 4.340 -0.003 0.000 0.232 156 R C 2.242 178.602 176.300 0.100 0.000 1.131 156 R CA 1.837 57.975 56.100 0.064 0.000 0.955 156 R CB -0.568 29.755 30.300 0.038 0.000 0.851 156 R HN 0.354 nan 8.270 nan 0.000 0.432 157 E N 0.538 120.790 120.200 0.087 0.000 2.107 157 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 157 E C 1.953 178.648 176.600 0.158 0.000 0.982 157 E CA 0.751 57.232 56.400 0.135 0.000 0.809 157 E CB -0.385 29.373 29.700 0.096 0.000 0.756 157 E HN 0.242 nan 8.360 nan 0.000 0.459 158 L N 0.331 121.612 121.223 0.097 0.000 2.017 158 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 158 L C 2.170 179.088 176.870 0.080 0.000 1.073 158 L CA 2.360 57.243 54.840 0.073 0.000 0.745 158 L CB -1.077 41.005 42.059 0.037 0.000 0.894 158 L HN 0.155 nan 8.230 nan 0.000 0.432 159 A N -1.108 121.762 122.820 0.085 0.000 1.883 159 A HA -0.345 3.973 4.320 -0.003 0.000 0.217 159 A C 2.305 179.958 177.584 0.115 0.000 1.186 159 A CA 1.995 54.074 52.037 0.071 0.000 0.624 159 A CB -1.245 17.801 19.000 0.077 0.000 0.822 159 A HN 0.788 nan 8.150 nan 0.000 0.444 160 H N -0.308 118.813 119.070 0.085 0.000 2.319 160 H HA -0.106 4.448 4.556 -0.003 0.000 0.297 160 H C 2.036 177.478 175.328 0.190 0.000 1.097 160 H CA 2.205 58.330 56.048 0.127 0.000 1.285 160 H CB -0.018 29.805 29.762 0.101 0.000 1.368 160 H HN 0.270 nan 8.280 nan 0.000 0.495 161 R N -0.116 120.372 120.500 -0.020 0.000 2.193 161 R HA 0.030 4.368 4.340 -0.003 0.000 0.213 161 R C 2.261 178.623 176.300 0.103 0.000 1.055 161 R CA 0.850 56.916 56.100 -0.057 0.000 0.995 161 R CB -0.232 30.088 30.300 0.034 0.000 0.893 161 R HN 0.344 nan 8.270 nan 0.000 0.459 162 V N 0.369 120.327 119.914 0.074 0.000 2.685 162 V HA -0.007 4.111 4.120 -0.003 0.000 0.244 162 V C 2.087 178.105 176.094 -0.127 0.000 1.054 162 V CA 1.121 63.439 62.300 0.030 0.000 1.076 162 V CB -0.046 31.763 31.823 -0.023 0.000 0.725 162 V HN 0.129 nan 8.190 nan 0.000 0.467 163 L N -1.651 119.465 121.223 -0.178 0.000 2.500 163 L HA 0.144 4.482 4.340 -0.003 0.000 0.219 163 L C 0.375 176.960 176.870 -0.475 0.000 1.057 163 L CA 0.118 54.712 54.840 -0.411 0.000 0.854 163 L CB 0.166 42.093 42.059 -0.219 0.000 1.078 163 L HN 0.491 nan 8.230 nan 0.000 0.480 164 W N 0.455 121.712 121.300 -0.072 0.000 5.158 164 W HA -0.209 4.450 4.660 -0.003 0.000 0.393 164 W C 0.377 176.928 176.519 0.054 0.000 1.508 164 W CA 0.481 57.798 57.345 -0.046 0.000 0.901 164 W CB -2.600 26.815 29.460 -0.074 0.000 2.676 164 W HN 0.237 nan 8.180 nan 0.000 1.392 165 S N -0.113 115.718 115.700 0.219 0.000 2.758 165 S HA 0.507 4.975 4.470 -0.003 0.000 0.292 165 S C -0.074 174.652 174.600 0.211 0.000 1.131 165 S CA -0.169 58.142 58.200 0.184 0.000 0.997 165 S CB 2.442 65.738 63.200 0.159 0.000 1.111 165 S HN 0.251 nan 8.310 nan 0.000 0.552 166 D N 0.850 121.356 120.400 0.177 0.000 2.249 166 D HA 0.252 4.890 4.640 -0.003 0.000 0.246 166 D C -0.029 176.347 176.300 0.128 0.000 1.114 166 D CA -0.298 53.787 54.000 0.141 0.000 0.854 166 D CB 0.786 41.649 40.800 0.105 0.000 1.132 166 D HN 0.570 nan 8.370 nan 0.000 0.461 167 L N 3.480 124.764 121.223 0.102 0.000 3.122 167 L HA 0.286 4.624 4.340 -0.003 0.000 0.274 167 L C 2.096 178.997 176.870 0.051 0.000 1.222 167 L CA -0.408 54.483 54.840 0.084 0.000 1.028 167 L CB 0.941 43.050 42.059 0.084 0.000 1.386 167 L HN 0.540 nan 8.230 nan 0.000 0.578 168 G N 0.128 108.954 108.800 0.044 0.000 2.402 168 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.216 168 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.216 168 G C 1.398 176.315 174.900 0.028 0.000 1.162 168 G CA 0.664 45.783 45.100 0.030 0.000 0.777 168 G HN 0.296 nan 8.290 nan 0.000 0.539 169 Q N 0.010 119.826 119.800 0.026 0.000 2.016 169 Q HA -0.028 4.310 4.340 -0.003 0.000 0.200 169 Q C 2.384 178.398 176.000 0.024 0.000 0.978 169 Q CA 1.276 57.089 55.803 0.016 0.000 0.833 169 Q CB -0.742 27.994 28.738 -0.002 0.000 0.895 169 Q HN 0.327 nan 8.270 nan 0.000 0.427 170 L N 0.907 122.149 121.223 0.032 0.000 1.990 170 L HA -0.219 4.119 4.340 -0.003 0.000 0.213 170 L C 1.625 178.527 176.870 0.055 0.000 1.072 170 L CA 2.430 57.298 54.840 0.047 0.000 0.755 170 L CB -1.018 41.078 42.059 0.061 0.000 0.889 170 L HN 0.263 nan 8.230 nan 0.000 0.432 171 D N -0.799 119.626 120.400 0.042 0.000 2.116 171 D HA -0.215 4.423 4.640 -0.003 0.000 0.193 171 D C 2.454 178.783 176.300 0.049 0.000 0.998 171 D CA 1.732 55.753 54.000 0.036 0.000 0.836 171 D CB -0.410 40.401 40.800 0.018 0.000 0.951 171 D HN 0.587 nan 8.370 nan 0.000 0.449 172 S N 0.141 115.867 115.700 0.044 0.000 2.370 172 S HA -0.179 4.289 4.470 -0.003 0.000 0.226 172 S C 2.205 176.846 174.600 0.068 0.000 1.033 172 S CA 0.954 59.182 58.200 0.046 0.000 1.011 172 S CB -0.592 62.628 63.200 0.032 0.000 0.852 172 S HN 0.278 nan 8.310 nan 0.000 0.457 173 I N 1.654 122.276 120.570 0.087 0.000 2.233 173 I HA -0.079 4.089 4.170 -0.003 0.000 0.243 173 I C 2.862 179.138 176.117 0.264 0.000 1.093 173 I CA 1.539 62.920 61.300 0.135 0.000 1.380 173 I CB -0.336 37.747 38.000 0.139 0.000 1.067 173 I HN 0.361 nan 8.210 nan 0.000 0.413 174 E N 0.875 121.223 120.200 0.246 0.000 2.107 174 E HA -0.149 4.200 4.350 -0.003 0.000 0.191 174 E C 2.348 179.067 176.600 0.198 0.000 0.982 174 E CA 1.031 57.588 56.400 0.261 0.000 0.809 174 E CB -0.187 29.531 29.700 0.030 0.000 0.756 174 E HN 0.488 nan 8.360 nan 0.000 0.459 175 A N 2.106 125.001 122.820 0.126 0.000 1.978 175 A HA -0.219 4.099 4.320 -0.003 0.000 0.220 175 A C 1.777 179.431 177.584 0.118 0.000 1.170 175 A CA 1.753 53.846 52.037 0.093 0.000 0.636 175 A CB -0.354 18.683 19.000 0.060 0.000 0.810 175 A HN 0.179 nan 8.150 nan 0.000 0.448 176 K N -1.510 118.975 120.400 0.141 0.000 2.832 176 K HA 0.140 4.458 4.320 -0.003 0.000 0.211 176 K C 0.893 177.588 176.600 0.158 0.000 1.112 176 K CA -0.563 55.796 56.287 0.119 0.000 1.108 176 K CB -0.332 32.205 32.500 0.061 0.000 0.899 176 K HN 0.498 nan 8.250 nan 0.000 0.464 177 W N 2.958 124.261 121.300 0.005 0.000 2.308 177 W HA -0.276 4.382 4.660 -0.003 0.000 0.301 177 W C 1.328 177.847 176.519 0.000 0.000 1.220 177 W CA 2.411 59.759 57.345 0.005 0.000 1.240 177 W CB 0.331 29.802 29.460 0.019 0.000 1.142 177 W HN 0.578 nan 8.180 nan 0.000 0.521 178 E N 0.811 121.064 120.200 0.087 0.000 2.204 178 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 178 E C 1.408 177.957 176.600 -0.084 0.000 0.989 178 E CA 1.273 57.667 56.400 -0.010 0.000 0.824 178 E CB -0.714 29.022 29.700 0.061 0.000 0.756 178 E HN 0.313 nan 8.360 nan 0.000 0.477 179 K N 0.452 120.810 120.400 -0.071 0.000 2.367 179 K HA 0.297 4.615 4.320 -0.003 0.000 0.194 179 K C 0.584 177.106 176.600 -0.129 0.000 1.027 179 K CA 0.345 56.585 56.287 -0.079 0.000 1.075 179 K CB 0.728 33.207 32.500 -0.035 0.000 0.845 179 K HN 0.101 nan 8.250 nan 0.000 0.529 180 A N 1.606 124.297 122.820 -0.215 0.000 2.363 180 A HA 0.482 4.800 4.320 -0.003 0.000 0.270 180 A C 0.629 178.039 177.584 -0.289 0.000 1.121 180 A CA -0.297 51.590 52.037 -0.250 0.000 0.800 180 A CB 0.391 19.201 19.000 -0.316 0.000 1.052 180 A HN 0.247 nan 8.150 nan 0.000 0.493 181 G N 1.430 110.108 108.800 -0.203 0.000 2.683 181 G HA2 0.389 4.347 3.960 -0.003 0.000 0.260 181 G HA3 0.389 4.347 3.960 -0.003 0.000 0.260 181 G C -1.590 173.169 174.900 -0.235 0.000 1.238 181 G CA -0.658 44.331 45.100 -0.185 0.000 0.934 181 G HN 0.475 nan 8.290 nan 0.000 0.534 182 P HA 0.014 nan 4.420 nan 0.000 0.221 182 P C 1.364 178.555 177.300 -0.183 0.000 1.150 182 P CA 0.957 63.928 63.100 -0.214 0.000 0.800 182 P CB 0.346 31.948 31.700 -0.163 0.000 0.787 183 E N -0.039 120.094 120.200 -0.111 0.000 2.112 183 E HA -0.148 4.200 4.350 -0.003 0.000 0.190 183 E C 1.795 178.375 176.600 -0.033 0.000 0.979 183 E CA 0.693 57.079 56.400 -0.023 0.000 0.814 183 E CB -0.064 29.654 29.700 0.031 0.000 0.762 183 E HN 0.268 nan 8.360 nan 0.000 0.460 184 E N 0.125 120.264 120.200 -0.103 0.000 2.152 184 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 184 E C 2.111 178.604 176.600 -0.179 0.000 0.983 184 E CA 0.690 57.014 56.400 -0.126 0.000 0.818 184 E CB 0.137 29.764 29.700 -0.122 0.000 0.758 184 E HN 0.296 nan 8.360 nan 0.000 0.467 185 Q N 0.214 119.837 119.800 -0.295 0.000 2.119 185 Q HA -0.157 4.181 4.340 -0.003 0.000 0.201 185 Q C 2.299 178.242 176.000 -0.095 0.000 0.972 185 Q CA 0.747 56.366 55.803 -0.307 0.000 0.847 185 Q CB -0.079 28.290 28.738 -0.614 0.000 0.903 185 Q HN 0.196 nan 8.270 nan 0.000 0.433 186 L N 1.406 122.507 121.223 -0.203 0.000 2.046 186 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 186 L C 2.264 179.008 176.870 -0.209 0.000 1.077 186 L CA 2.015 56.744 54.840 -0.186 0.000 0.747 186 L CB -0.475 41.531 42.059 -0.087 0.000 0.896 186 L HN 0.215 nan 8.230 nan 0.000 0.432 187 E N -0.592 119.361 120.200 -0.411 0.000 2.058 187 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 187 E C 2.086 178.436 176.600 -0.416 0.000 0.997 187 E CA 1.369 57.197 56.400 -0.954 0.000 0.801 187 E CB -0.255 28.946 29.700 -0.831 0.000 0.746 187 E HN 0.596 nan 8.360 nan 0.000 0.450 188 A N 1.209 123.956 122.820 -0.122 0.000 1.883 188 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 188 A C 2.453 180.095 177.584 0.097 0.000 1.186 188 A CA 2.029 54.102 52.037 0.059 0.000 0.624 188 A CB -0.973 18.212 19.000 0.307 0.000 0.822 188 A HN 0.453 nan 8.150 nan 0.000 0.444 189 A N -0.309 122.597 122.820 0.143 0.000 1.933 189 A HA 0.148 4.466 4.320 -0.003 0.000 0.218 189 A C 2.470 180.170 177.584 0.193 0.000 1.175 189 A CA 2.141 54.313 52.037 0.225 0.000 0.628 189 A CB -0.902 18.278 19.000 0.301 0.000 0.814 189 A HN 1.049 nan 8.150 nan 0.000 0.444 190 A N -0.158 122.718 122.820 0.093 0.000 1.897 190 A HA 0.006 4.324 4.320 -0.003 0.000 0.215 190 A C 2.084 179.755 177.584 0.146 0.000 1.181 190 A CA 1.344 53.464 52.037 0.137 0.000 0.620 190 A CB -0.555 18.522 19.000 0.130 0.000 0.821 190 A HN 0.475 nan 8.150 nan 0.000 0.443 191 I N -0.262 120.339 120.570 0.052 0.000 2.226 191 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 191 I C 2.491 178.761 176.117 0.256 0.000 1.100 191 I CA 1.553 62.931 61.300 0.130 0.000 1.374 191 I CB -0.418 37.606 38.000 0.040 0.000 1.057 191 I HN 0.400 nan 8.210 nan 0.000 0.413 192 E N 0.763 121.073 120.200 0.183 0.000 2.085 192 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 192 E C 2.325 179.039 176.600 0.190 0.000 0.994 192 E CA 1.273 57.775 56.400 0.169 0.000 0.801 192 E CB -0.343 29.433 29.700 0.127 0.000 0.743 192 E HN 0.632 nan 8.360 nan 0.000 0.453 193 G N 0.624 109.559 108.800 0.225 0.000 2.446 193 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.217 193 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.217 193 G C 1.244 176.291 174.900 0.244 0.000 1.168 193 G CA 0.752 45.987 45.100 0.226 0.000 0.771 193 G HN 0.393 nan 8.290 nan 0.000 0.551 194 W N 1.210 122.564 121.300 0.091 0.000 2.381 194 W HA 0.061 4.719 4.660 -0.003 0.000 0.301 194 W C 2.293 178.852 176.519 0.066 0.000 1.205 194 W CA 1.062 58.453 57.345 0.078 0.000 1.285 194 W CB -0.284 29.219 29.460 0.071 0.000 1.133 194 W HN 0.118 nan 8.180 nan 0.000 0.521 195 L N 0.328 121.643 121.223 0.154 0.000 2.042 195 L HA -0.291 4.047 4.340 -0.003 0.000 0.210 195 L C 2.300 179.111 176.870 -0.099 0.000 1.076 195 L CA 1.092 55.884 54.840 -0.079 0.000 0.749 195 L CB -0.916 41.210 42.059 0.111 0.000 0.893 195 L HN 0.031 nan 8.230 nan 0.000 0.432 196 I N -1.127 119.446 120.570 0.005 0.000 2.500 196 I HA -0.150 4.019 4.170 -0.003 0.000 0.252 196 I C 2.549 178.689 176.117 0.038 0.000 1.142 196 I CA 0.886 62.200 61.300 0.024 0.000 1.451 196 I CB -0.954 37.072 38.000 0.044 0.000 1.093 196 I HN 0.016 nan 8.210 nan 0.000 0.430 197 V N 1.923 121.842 119.914 0.010 0.000 2.252 197 V HA -0.313 3.805 4.120 -0.003 0.000 0.249 197 V C 2.310 178.390 176.094 -0.022 0.000 1.056 197 V CA 1.999 64.313 62.300 0.022 0.000 1.022 197 V CB -0.786 31.035 31.823 -0.002 0.000 0.641 197 V HN 0.421 nan 8.190 nan 0.000 0.445 198 N N -0.112 118.452 118.700 -0.227 0.000 2.166 198 N HA -0.113 4.626 4.740 -0.003 0.000 0.186 198 N C 1.736 177.150 175.510 -0.160 0.000 1.019 198 N CA 1.243 54.128 53.050 -0.276 0.000 0.856 198 N CB -0.576 37.586 38.487 -0.542 0.000 0.993 198 N HN 0.360 nan 8.380 nan 0.000 0.426 199 V N 0.859 120.713 119.914 -0.101 0.000 2.332 199 V HA -0.209 3.909 4.120 -0.003 0.000 0.248 199 V C 2.099 178.202 176.094 0.016 0.000 1.055 199 V CA 1.388 63.660 62.300 -0.046 0.000 1.038 199 V CB -0.474 31.352 31.823 0.004 0.000 0.651 199 V HN 0.520 nan 8.190 nan 0.000 0.450 200 W N 1.080 122.324 121.300 -0.093 0.000 2.381 200 W HA -0.171 4.486 4.660 -0.004 0.000 0.301 200 W C 2.098 178.571 176.519 -0.076 0.000 1.205 200 W CA 1.840 59.146 57.345 -0.066 0.000 1.285 200 W CB -0.276 29.159 29.460 -0.042 0.000 1.133 200 W HN 0.350 nan 8.180 nan 0.000 0.521 201 D N 0.460 120.818 120.400 -0.069 0.000 2.123 201 D HA -0.244 4.394 4.640 -0.003 0.000 0.196 201 D C 1.952 178.095 176.300 -0.262 0.000 0.992 201 D CA 1.732 55.620 54.000 -0.186 0.000 0.833 201 D CB -0.643 40.109 40.800 -0.080 0.000 0.954 201 D HN 0.173 nan 8.370 nan 0.000 0.455 202 Q N 0.559 120.227 119.800 -0.220 0.000 2.030 202 Q HA -0.053 4.285 4.340 -0.003 0.000 0.204 202 Q C 2.289 178.141 176.000 -0.247 0.000 0.986 202 Q CA 1.162 56.835 55.803 -0.215 0.000 0.843 202 Q CB -0.538 28.078 28.738 -0.202 0.000 0.904 202 Q HN 0.315 nan 8.270 nan 0.000 0.420 203 L N -0.447 120.604 121.223 -0.286 0.000 2.141 203 L HA -0.109 4.229 4.340 -0.003 0.000 0.209 203 L C 2.419 179.032 176.870 -0.427 0.000 1.094 203 L CA 1.044 55.700 54.840 -0.307 0.000 0.763 203 L CB -0.486 41.413 42.059 -0.267 0.000 0.908 203 L HN 0.142 nan 8.230 nan 0.000 0.437 204 S N -0.482 114.827 115.700 -0.651 0.000 2.419 204 S HA -0.172 4.296 4.470 -0.003 0.000 0.233 204 S C 1.446 175.841 174.600 -0.341 0.000 1.016 204 S CA 1.195 59.007 58.200 -0.647 0.000 0.974 204 S CB -0.160 62.580 63.200 -0.766 0.000 0.786 204 S HN 0.429 nan 8.310 nan 0.000 0.492 205 D N 0.755 120.995 120.400 -0.267 0.000 2.305 205 D HA 0.093 4.732 4.640 -0.003 0.000 0.206 205 D C 0.844 177.061 176.300 -0.138 0.000 0.974 205 D CA 0.404 54.299 54.000 -0.174 0.000 0.871 205 D CB 0.106 40.817 40.800 -0.148 0.000 0.947 205 D HN 0.561 nan 8.370 nan 0.000 0.516 206 E N 0.000 120.111 120.200 -0.149 0.000 2.725 206 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 206 E CA 0.000 56.335 56.400 -0.109 0.000 0.976 206 E CB 0.000 29.639 29.700 -0.101 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440