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 3i0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWIIEAEGDI LXGXSRILFP GTYIVGRNVS DDSSHIQVIS XSISXRHARF DATA SEQUENCE TILTPSEXDY FTGGPCEFEV XDLDTXFGTX VNEXVVGQNG DSYXEXDLXI DATA SEQUENCE QLGXCPFTIN AYWRSMCIQF DNPEMLSQWA SNLNLLGIPT GLRDSDATTH DATA SEQUENCE FVMNRQAGSS ITVGTMYAFL XXTVIIDDSY LQYLSTVXES VIEDASLMPD DATA SEQUENCE ALECFXNIIX NNDQFPSSPE DCINSLEGFS CAMLNTSSES HHLLELLGLR DATA SEQUENCE ISTFMSLGDI DXELISXTDF VVLNNAVYDS EXISFPEGIF CLTIEQLWXI DATA SEQUENCE IIERNSRELI SXEIERLXYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.777 176.300 -0.872 0.000 1.140 1 M CA 0.000 54.701 55.300 -0.998 0.000 0.988 1 M CB 0.000 32.310 32.600 -0.484 0.000 1.302 2 W N 4.418 125.612 121.300 -0.177 0.000 2.356 2 W HA 0.535 5.186 4.660 -0.015 0.000 0.311 2 W C -0.382 175.983 176.519 -0.256 0.000 1.328 2 W CA -0.099 57.239 57.345 -0.012 0.000 1.251 2 W CB 0.434 30.054 29.460 0.267 0.000 1.280 2 W HN 0.390 nan 8.180 nan 0.000 0.524 3 I N 6.321 126.806 120.570 -0.142 0.000 2.433 3 I HA 0.421 4.582 4.170 -0.015 0.000 0.292 3 I C 0.083 176.075 176.117 -0.208 0.000 1.001 3 I CA -1.231 59.851 61.300 -0.364 0.000 1.119 3 I CB 1.099 38.619 38.000 -0.800 0.000 1.289 3 I HN 0.245 nan 8.210 nan 0.000 0.438 4 I N 2.788 123.316 120.570 -0.071 0.000 2.562 4 I HA 0.742 4.903 4.170 -0.015 0.000 0.301 4 I C -0.698 175.456 176.117 0.062 0.000 1.003 4 I CA -0.304 61.017 61.300 0.036 0.000 1.127 4 I CB 2.180 40.230 38.000 0.084 0.000 1.304 4 I HN 0.578 nan 8.210 nan 0.000 0.446 5 E N 4.222 124.492 120.200 0.117 0.000 2.392 5 E HA 0.769 5.110 4.350 -0.015 0.000 0.279 5 E C -2.287 174.366 176.600 0.088 0.000 0.964 5 E CA -0.908 55.559 56.400 0.111 0.000 0.777 5 E CB 2.522 32.331 29.700 0.182 0.000 1.249 5 E HN 1.024 nan 8.360 nan 0.000 0.449 6 A N 2.384 125.236 122.820 0.053 0.000 2.515 6 A HA 0.546 4.857 4.320 -0.015 0.000 0.298 6 A C -0.795 176.784 177.584 -0.008 0.000 1.059 6 A CA -0.640 51.421 52.037 0.040 0.000 0.698 6 A CB 1.608 20.633 19.000 0.042 0.000 1.289 6 A HN 0.612 nan 8.150 nan 0.000 0.404 7 E N 0.854 121.052 120.200 -0.003 0.000 2.390 7 E HA 0.503 4.844 4.350 -0.015 0.000 0.261 7 E C 0.880 177.269 176.600 -0.352 0.000 1.076 7 E CA 1.596 57.948 56.400 -0.080 0.000 0.905 7 E CB 0.667 30.400 29.700 0.055 0.000 0.984 7 E HN 2.199 nan 8.360 nan 0.000 0.427 8 G N 3.393 111.939 108.800 -0.423 0.000 2.642 8 G HA2 -0.243 3.707 3.960 -0.015 0.000 0.231 8 G HA3 -0.243 3.707 3.960 -0.015 0.000 0.231 8 G C -0.122 174.578 174.900 -0.333 0.000 1.338 8 G CA -0.024 44.722 45.100 -0.590 0.000 0.883 8 G HN 0.658 nan 8.290 nan 0.000 0.570 9 D N 0.350 120.575 120.400 -0.291 0.000 2.325 9 D HA 0.078 4.709 4.640 -0.015 0.000 0.225 9 D C 2.385 178.618 176.300 -0.113 0.000 1.096 9 D CA 0.685 54.594 54.000 -0.153 0.000 0.844 9 D CB -0.012 40.723 40.800 -0.108 0.000 0.925 9 D HN 0.656 nan 8.370 nan 0.000 0.513 10 I N -2.684 117.805 120.570 -0.135 0.000 2.676 10 I HA -0.027 4.134 4.170 -0.015 0.000 0.259 10 I C 0.598 176.702 176.117 -0.022 0.000 1.194 10 I CA 0.710 61.977 61.300 -0.055 0.000 1.473 10 I CB 0.137 38.130 38.000 -0.011 0.000 1.096 10 I HN -0.186 nan 8.210 nan 0.000 0.443 16 R N 1.156 121.625 120.500 -0.052 0.000 2.670 16 R HA 0.604 4.934 4.340 -0.015 0.000 0.289 16 R C -1.026 175.174 176.300 -0.167 0.000 0.965 16 R CA -0.646 55.398 56.100 -0.094 0.000 0.899 16 R CB 0.964 31.214 30.300 -0.084 0.000 1.173 16 R HN 0.668 nan 8.270 nan 0.000 0.456 17 I N 3.794 124.215 120.570 -0.248 0.000 2.304 17 I HA 0.247 4.407 4.170 -0.015 0.000 0.291 17 I C 0.191 176.016 176.117 -0.487 0.000 1.018 17 I CA -0.533 60.519 61.300 -0.413 0.000 1.260 17 I CB 0.835 38.475 38.000 -0.600 0.000 1.390 17 I HN 0.229 nan 8.210 nan 0.000 0.475 18 L N 7.337 128.363 121.223 -0.329 0.000 2.315 18 L HA 0.358 4.689 4.340 -0.015 0.000 0.278 18 L C -0.313 176.552 176.870 -0.007 0.000 1.088 18 L CA -0.439 54.237 54.840 -0.273 0.000 0.899 18 L CB -0.332 41.526 42.059 -0.335 0.000 1.277 18 L HN 0.390 nan 8.230 nan 0.000 0.431 19 F N 3.078 123.168 119.950 0.232 0.000 2.490 19 F HA 0.249 4.766 4.527 -0.016 0.000 0.336 19 F C -1.502 174.465 175.800 0.277 0.000 1.178 19 F CA -2.241 55.898 58.000 0.231 0.000 1.301 19 F CB -0.386 38.714 39.000 0.166 0.000 1.175 19 F HN 0.272 nan 8.300 nan 0.000 0.593 20 P HA 0.222 nan 4.420 nan 0.000 0.261 20 P C 0.107 177.508 177.300 0.167 0.000 1.165 20 P CA 0.870 64.128 63.100 0.264 0.000 0.759 20 P CB 0.157 31.982 31.700 0.210 0.000 0.772 21 G N 0.862 109.704 108.800 0.069 0.000 2.352 21 G HA2 0.327 4.278 3.960 -0.015 0.000 0.283 21 G HA3 0.327 4.278 3.960 -0.015 0.000 0.283 21 G C -1.532 173.234 174.900 -0.224 0.000 1.308 21 G CA -0.353 44.674 45.100 -0.122 0.000 0.892 21 G HN 0.575 nan 8.290 nan 0.000 0.504 22 T N -0.568 113.715 114.554 -0.451 0.000 2.893 22 T HA 0.732 5.072 4.350 -0.015 0.000 0.293 22 T C -1.838 172.506 174.700 -0.594 0.000 1.027 22 T CA -0.416 61.478 62.100 -0.344 0.000 0.988 22 T CB 1.079 69.843 68.868 -0.173 0.000 1.043 22 T HN 0.606 nan 8.240 nan 0.000 0.461 23 Y N 3.968 124.201 120.300 -0.111 0.000 2.373 23 Y HA 0.570 5.111 4.550 -0.016 0.000 0.336 23 Y C 0.052 175.812 175.900 -0.232 0.000 0.979 23 Y CA -1.329 56.667 58.100 -0.172 0.000 1.080 23 Y CB 1.321 39.721 38.460 -0.100 0.000 1.190 23 Y HN 0.402 nan 8.280 nan 0.000 0.446 24 I N 4.601 125.066 120.570 -0.175 0.000 2.342 24 I HA 0.301 4.462 4.170 -0.015 0.000 0.291 24 I C -0.365 175.709 176.117 -0.072 0.000 1.010 24 I CA -0.734 60.493 61.300 -0.123 0.000 1.308 24 I CB 1.078 39.028 38.000 -0.083 0.000 1.400 24 I HN 0.303 nan 8.210 nan 0.000 0.488 25 V N 5.742 125.566 119.914 -0.150 0.000 2.409 25 V HA 0.915 5.026 4.120 -0.015 0.000 0.291 25 V C 0.424 176.496 176.094 -0.036 0.000 1.020 25 V CA -0.301 61.891 62.300 -0.180 0.000 0.848 25 V CB 1.317 32.829 31.823 -0.518 0.000 0.990 25 V HN 1.041 nan 8.190 nan 0.000 0.430 26 G N 4.305 113.111 108.800 0.011 0.000 2.488 26 G HA2 0.410 4.360 3.960 -0.015 0.000 0.301 26 G HA3 0.410 4.360 3.960 -0.015 0.000 0.301 26 G C 0.032 174.956 174.900 0.041 0.000 1.339 26 G CA -0.193 44.940 45.100 0.055 0.000 0.803 26 G HN 0.650 nan 8.290 nan 0.000 0.482 27 R N -1.304 119.225 120.500 0.049 0.000 2.223 27 R HA 0.202 4.533 4.340 -0.015 0.000 0.198 27 R C -0.041 176.275 176.300 0.026 0.000 0.984 27 R CA 0.501 56.622 56.100 0.036 0.000 1.018 27 R CB 0.132 30.457 30.300 0.041 0.000 0.945 27 R HN 0.192 nan 8.270 nan 0.000 0.479 28 N N 1.473 120.189 118.700 0.027 0.000 2.761 28 N HA 0.149 4.880 4.740 -0.015 0.000 0.317 28 N C -1.030 174.477 175.510 -0.004 0.000 1.546 28 N CA -0.251 52.805 53.050 0.011 0.000 1.015 28 N CB 1.587 40.081 38.487 0.012 0.000 1.343 28 N HN 0.223 nan 8.380 nan 0.000 0.504 29 V N -2.518 117.392 119.914 -0.006 0.000 3.102 29 V HA 0.823 4.934 4.120 -0.015 0.000 0.312 29 V C -0.010 176.055 176.094 -0.049 0.000 1.135 29 V CA -1.098 61.172 62.300 -0.050 0.000 1.022 29 V CB 1.868 33.710 31.823 0.031 0.000 1.056 29 V HN 0.169 nan 8.190 nan 0.000 0.436 30 S N 0.453 116.090 115.700 -0.105 0.000 2.472 30 S HA 0.487 4.948 4.470 -0.015 0.000 0.303 30 S C -0.522 174.084 174.600 0.009 0.000 1.099 30 S CA -0.668 57.504 58.200 -0.047 0.000 1.077 30 S CB 1.148 64.311 63.200 -0.062 0.000 1.031 30 S HN 0.822 nan 8.310 nan 0.000 0.487 31 D N 2.574 122.999 120.400 0.041 0.000 2.586 31 D HA 0.201 4.831 4.640 -0.015 0.000 0.234 31 D C -0.338 176.019 176.300 0.095 0.000 1.132 31 D CA 1.320 55.367 54.000 0.078 0.000 0.860 31 D CB 0.361 41.193 40.800 0.053 0.000 1.159 31 D HN 0.607 nan 8.370 nan 0.000 0.490 32 D N -0.528 119.965 120.400 0.156 0.000 2.643 32 D HA 0.136 4.767 4.640 -0.015 0.000 0.283 32 D C 0.440 176.853 176.300 0.189 0.000 1.242 32 D CA -0.588 53.513 54.000 0.168 0.000 0.863 32 D CB 1.513 42.473 40.800 0.266 0.000 1.382 32 D HN -0.028 nan 8.370 nan 0.000 0.444 33 S N -0.800 114.989 115.700 0.149 0.000 2.500 33 S HA -0.071 4.390 4.470 -0.015 0.000 0.239 33 S C 1.186 175.823 174.600 0.062 0.000 0.989 33 S CA 1.379 59.666 58.200 0.146 0.000 0.951 33 S CB -0.120 63.128 63.200 0.081 0.000 0.759 33 S HN 0.448 nan 8.310 nan 0.000 0.523 34 S N -0.645 115.079 115.700 0.040 0.000 3.053 34 S HA 0.353 4.814 4.470 -0.015 0.000 0.255 34 S C -0.379 174.034 174.600 -0.311 0.000 0.976 34 S CA -0.663 57.399 58.200 -0.230 0.000 1.159 34 S CB 0.139 63.172 63.200 -0.277 0.000 1.110 34 S HN 0.424 nan 8.310 nan 0.000 0.633 35 H N 0.125 119.277 119.070 0.137 0.000 2.894 35 H HA 0.654 5.200 4.556 -0.015 0.000 0.367 35 H C -1.327 174.063 175.328 0.103 0.000 1.144 35 H CA -0.525 55.581 56.048 0.097 0.000 1.180 35 H CB 1.611 31.396 29.762 0.040 0.000 1.758 35 H HN 0.213 nan 8.280 nan 0.000 0.541 36 I N 2.150 122.812 120.570 0.152 0.000 2.439 36 I HA 0.163 4.323 4.170 -0.015 0.000 0.283 36 I C -0.527 175.612 176.117 0.037 0.000 1.023 36 I CA -0.529 60.807 61.300 0.060 0.000 1.100 36 I CB 1.787 39.772 38.000 -0.026 0.000 1.238 36 I HN 0.450 nan 8.210 nan 0.000 0.445 37 Q N 5.680 125.504 119.800 0.041 0.000 2.293 37 Q HA 0.397 4.727 4.340 -0.015 0.000 0.263 37 Q C -1.351 174.657 176.000 0.014 0.000 1.002 37 Q CA -0.292 55.526 55.803 0.025 0.000 0.910 37 Q CB 1.250 30.001 28.738 0.021 0.000 1.185 37 Q HN 0.506 nan 8.270 nan 0.000 0.401 38 V N 6.644 126.564 119.914 0.010 0.000 2.398 38 V HA 0.282 4.393 4.120 -0.015 0.000 0.286 38 V C 0.123 176.226 176.094 0.015 0.000 1.026 38 V CA -0.585 61.721 62.300 0.010 0.000 0.868 38 V CB 1.570 33.396 31.823 0.005 0.000 0.982 38 V HN 0.783 nan 8.190 nan 0.000 0.443 39 I N 4.773 125.350 120.570 0.012 0.000 2.241 39 I HA 0.378 4.539 4.170 -0.015 0.000 0.294 39 I C 0.427 176.559 176.117 0.024 0.000 1.145 39 I CA 0.714 62.021 61.300 0.012 0.000 1.261 39 I CB 0.198 38.197 38.000 -0.001 0.000 1.475 39 I HN 0.713 nan 8.210 nan 0.000 0.533 43 I N 0.222 120.842 120.570 0.084 0.000 2.562 43 I HA 0.890 5.051 4.170 -0.015 0.000 0.301 43 I C 0.162 176.396 176.117 0.195 0.000 1.003 43 I CA -0.574 60.782 61.300 0.094 0.000 1.127 43 I CB 2.005 39.968 38.000 -0.062 0.000 1.304 43 I HN 0.032 nan 8.210 nan 0.000 0.446 47 H N 1.327 120.400 119.070 0.004 0.000 2.406 47 H HA 0.497 5.044 4.556 -0.015 0.000 0.304 47 H C 0.079 175.416 175.328 0.016 0.000 1.042 47 H CA 1.300 57.358 56.048 0.018 0.000 1.360 47 H CB 0.786 30.566 29.762 0.030 0.000 1.448 47 H HN 0.613 nan 8.280 nan 0.000 0.553 48 A N 0.016 122.914 122.820 0.130 0.000 2.539 48 A HA 0.573 4.884 4.320 -0.015 0.000 0.296 48 A C -1.174 176.386 177.584 -0.040 0.000 1.073 48 A CA -0.867 51.225 52.037 0.092 0.000 0.700 48 A CB 1.289 20.418 19.000 0.215 0.000 1.296 48 A HN 0.476 nan 8.150 nan 0.000 0.405 49 R N 0.566 121.096 120.500 0.051 0.000 2.387 49 R HA 0.707 5.037 4.340 -0.015 0.000 0.314 49 R C -1.958 174.505 176.300 0.272 0.000 0.958 49 R CA -0.332 55.792 56.100 0.041 0.000 0.846 49 R CB 0.732 31.049 30.300 0.029 0.000 1.147 49 R HN 0.323 nan 8.270 nan 0.000 0.447 50 F N 2.082 122.072 119.950 0.067 0.000 2.415 50 F HA 0.408 4.926 4.527 -0.015 0.000 0.348 50 F C -0.001 175.756 175.800 -0.072 0.000 1.119 50 F CA -0.953 57.033 58.000 -0.023 0.000 1.069 50 F CB 2.140 41.092 39.000 -0.080 0.000 1.124 50 F HN 0.505 nan 8.300 nan 0.000 0.472 51 T N 5.197 119.749 114.554 -0.003 0.000 2.812 51 T HA 0.578 4.919 4.350 -0.015 0.000 0.282 51 T C -0.342 174.241 174.700 -0.194 0.000 0.990 51 T CA -0.459 61.610 62.100 -0.052 0.000 0.960 51 T CB 1.281 70.142 68.868 -0.010 0.000 0.948 51 T HN 0.126 nan 8.240 nan 0.000 0.438 52 I N 4.295 124.803 120.570 -0.103 0.000 2.362 52 I HA 0.407 4.568 4.170 -0.015 0.000 0.289 52 I C 0.105 176.267 176.117 0.075 0.000 0.994 52 I CA -0.729 60.539 61.300 -0.054 0.000 1.158 52 I CB 1.248 39.288 38.000 0.066 0.000 1.315 52 I HN 0.468 nan 8.210 nan 0.000 0.451 53 L N 4.663 125.948 121.223 0.103 0.000 2.416 53 L HA 0.408 4.739 4.340 -0.015 0.000 0.262 53 L C 1.081 178.042 176.870 0.152 0.000 1.093 53 L CA -0.622 54.281 54.840 0.105 0.000 0.801 53 L CB 1.331 43.439 42.059 0.082 0.000 1.191 53 L HN 0.663 nan 8.230 nan 0.000 0.459 54 T N -1.050 113.578 114.554 0.124 0.000 2.813 54 T HA 0.284 4.624 4.350 -0.015 0.000 0.297 54 T C -2.419 172.359 174.700 0.131 0.000 1.036 54 T CA -1.356 60.826 62.100 0.137 0.000 1.044 54 T CB 0.471 69.398 68.868 0.099 0.000 0.993 54 T HN 0.282 nan 8.240 nan 0.000 0.535 55 P HA 0.264 nan 4.420 nan 0.000 0.271 55 P C -0.101 177.256 177.300 0.095 0.000 1.218 55 P CA -0.460 62.714 63.100 0.123 0.000 0.780 55 P CB 0.556 32.352 31.700 0.159 0.000 0.901 56 S N 1.050 116.798 115.700 0.080 0.000 2.600 56 S HA 0.082 4.543 4.470 -0.015 0.000 0.265 56 S C 0.380 175.046 174.600 0.109 0.000 1.325 56 S CA -0.501 57.748 58.200 0.081 0.000 1.002 56 S CB 0.173 63.414 63.200 0.068 0.000 0.921 56 S HN 0.482 nan 8.310 nan 0.000 0.554 60 Y N 0.697 120.987 120.300 -0.016 0.000 2.333 60 Y HA -0.059 4.481 4.550 -0.016 0.000 0.290 60 Y C 1.414 177.130 175.900 -0.307 0.000 1.144 60 Y CA 1.747 59.728 58.100 -0.199 0.000 1.228 60 Y CB -0.157 38.080 38.460 -0.372 0.000 0.985 60 Y HN -0.086 nan 8.280 nan 0.000 0.542 61 F N -1.413 118.555 119.950 0.029 0.000 2.582 61 F HA 0.042 4.560 4.527 -0.016 0.000 0.290 61 F C 2.437 178.215 175.800 -0.038 0.000 1.115 61 F CA 1.125 59.099 58.000 -0.044 0.000 1.445 61 F CB -0.539 38.493 39.000 0.054 0.000 1.126 61 F HN 0.051 nan 8.300 nan 0.000 0.574 62 T N -4.062 110.578 114.554 0.143 0.000 3.037 62 T HA 0.346 4.687 4.350 -0.015 0.000 0.252 62 T C 1.886 176.609 174.700 0.038 0.000 1.073 62 T CA 0.625 62.775 62.100 0.082 0.000 1.091 62 T CB 0.032 68.941 68.868 0.069 0.000 0.935 62 T HN 0.346 nan 8.240 nan 0.000 0.488 63 G N 1.262 110.083 108.800 0.035 0.000 2.155 63 G HA2 -0.080 3.871 3.960 -0.015 0.000 0.257 63 G HA3 -0.080 3.871 3.960 -0.015 0.000 0.257 63 G C 0.441 175.351 174.900 0.018 0.000 0.983 63 G CA -0.033 45.113 45.100 0.077 0.000 0.676 63 G HN 1.039 nan 8.290 nan 0.000 0.528 64 G N 0.304 109.050 108.800 -0.089 0.000 2.527 64 G HA2 0.599 4.549 3.960 -0.015 0.000 0.248 64 G HA3 0.599 4.549 3.960 -0.015 0.000 0.248 64 G C -1.547 172.949 174.900 -0.672 0.000 1.231 64 G CA -0.319 44.620 45.100 -0.269 0.000 0.838 64 G HN 0.312 nan 8.290 nan 0.000 0.570 65 P HA 0.249 nan 4.420 nan 0.000 0.279 65 P C 0.098 176.907 177.300 -0.818 0.000 1.252 65 P CA -0.661 61.288 63.100 -1.920 0.000 0.811 65 P CB 0.954 31.802 31.700 -1.420 0.000 1.035 66 C N 1.180 120.065 119.300 -0.691 0.000 2.665 66 C HA 0.023 4.473 4.460 -0.015 0.000 0.416 66 C C 1.356 176.544 174.990 0.331 0.000 1.305 66 C CA 0.112 59.171 59.018 0.069 0.000 1.903 66 C CB -1.450 26.517 27.740 0.378 0.000 2.704 66 C HN 0.598 nan 8.230 nan 0.000 0.629 67 E N 1.042 121.371 120.200 0.215 0.000 2.415 67 E HA 0.127 4.467 4.350 -0.015 0.000 0.263 67 E C -0.997 175.741 176.600 0.230 0.000 0.995 67 E CA 0.124 56.651 56.400 0.212 0.000 0.915 67 E CB 0.373 30.142 29.700 0.115 0.000 0.951 67 E HN 0.561 nan 8.360 nan 0.000 0.449 68 F N 4.176 124.146 119.950 0.035 0.000 2.427 68 F HA 0.279 4.797 4.527 -0.016 0.000 0.348 68 F C -0.497 175.278 175.800 -0.042 0.000 1.125 68 F CA -0.671 57.223 58.000 -0.176 0.000 0.989 68 F CB 0.939 39.547 39.000 -0.653 0.000 1.165 68 F HN 0.418 nan 8.300 nan 0.000 0.442 69 E N 5.044 125.324 120.200 0.134 0.000 2.179 69 E HA 0.562 4.903 4.350 -0.015 0.000 0.275 69 E C -1.022 175.727 176.600 0.249 0.000 0.945 69 E CA -0.877 55.632 56.400 0.182 0.000 0.792 69 E CB 2.817 32.565 29.700 0.080 0.000 1.125 69 E HN 0.340 nan 8.360 nan 0.000 0.397 73 L N 3.440 124.626 121.223 -0.061 0.000 2.865 73 L HA 0.350 4.681 4.340 -0.015 0.000 0.233 73 L C 0.123 176.939 176.870 -0.089 0.000 1.320 73 L CA 0.155 54.959 54.840 -0.060 0.000 1.225 73 L CB -1.066 40.966 42.059 -0.045 0.000 1.542 73 L HN 0.620 nan 8.230 nan 0.000 0.432 74 D N -0.435 119.920 120.400 -0.076 0.000 2.701 74 D HA -0.193 4.437 4.640 -0.015 0.000 0.235 74 D C 0.857 177.088 176.300 -0.114 0.000 1.155 74 D CA 1.398 55.351 54.000 -0.077 0.000 0.649 74 D CB -0.250 40.517 40.800 -0.054 0.000 1.050 74 D HN 0.631 nan 8.370 nan 0.000 0.425 78 G N 1.292 110.208 108.800 0.194 0.000 2.760 78 G HA2 0.075 4.025 3.960 -0.015 0.000 0.246 78 G HA3 0.075 4.025 3.960 -0.015 0.000 0.246 78 G C -0.496 174.585 174.900 0.301 0.000 1.359 78 G CA -0.270 44.925 45.100 0.159 0.000 0.861 78 G HN 0.184 nan 8.290 nan 0.000 0.541 82 N N 2.473 121.067 118.700 -0.177 0.000 2.707 82 N HA -0.188 4.542 4.740 -0.015 0.000 0.253 82 N C 0.076 175.563 175.510 -0.037 0.000 0.998 82 N CA 1.873 54.860 53.050 -0.105 0.000 0.751 82 N CB -0.607 37.812 38.487 -0.113 0.000 0.920 82 N HN 1.029 nan 8.380 nan 0.000 0.539 86 V N 3.115 123.095 119.914 0.109 0.000 2.488 86 V HA 0.587 4.698 4.120 -0.015 0.000 0.277 86 V C 1.218 177.360 176.094 0.081 0.000 1.046 86 V CA 0.679 63.049 62.300 0.116 0.000 0.986 86 V CB 1.311 33.222 31.823 0.148 0.000 0.989 86 V HN 1.100 nan 8.190 nan 0.000 0.475 87 G N 3.079 111.917 108.800 0.062 0.000 2.606 87 G HA2 0.238 4.189 3.960 -0.015 0.000 0.252 87 G HA3 0.238 4.189 3.960 -0.015 0.000 0.252 87 G C 0.506 175.427 174.900 0.036 0.000 1.206 87 G CA -0.283 44.842 45.100 0.041 0.000 0.861 87 G HN 0.717 nan 8.290 nan 0.000 0.561 88 Q N -0.272 119.542 119.800 0.024 0.000 2.248 88 Q HA -0.137 4.193 4.340 -0.015 0.000 0.208 88 Q C 2.097 178.107 176.000 0.017 0.000 0.984 88 Q CA 1.925 57.738 55.803 0.017 0.000 0.875 88 Q CB -0.105 28.638 28.738 0.008 0.000 0.910 88 Q HN 0.748 nan 8.270 nan 0.000 0.433 89 N N -0.622 118.087 118.700 0.016 0.000 2.336 89 N HA 0.223 4.954 4.740 -0.015 0.000 0.189 89 N C 0.053 175.575 175.510 0.020 0.000 1.113 89 N CA 0.037 53.095 53.050 0.013 0.000 0.858 89 N CB 0.678 39.168 38.487 0.005 0.000 0.970 89 N HN 0.258 nan 8.380 nan 0.000 0.471 90 G N 0.819 109.639 108.800 0.035 0.000 2.829 90 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.628 90 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.628 90 G C -1.646 173.271 174.900 0.028 0.000 1.412 90 G CA -0.749 44.383 45.100 0.054 0.000 0.864 90 G HN 0.147 nan 8.290 nan 0.000 0.544 91 D N -0.627 119.797 120.400 0.040 0.000 2.581 91 D HA 0.720 5.351 4.640 -0.015 0.000 0.232 91 D C 0.038 176.258 176.300 -0.134 0.000 1.143 91 D CA 0.369 54.315 54.000 -0.089 0.000 0.881 91 D CB 1.895 42.639 40.800 -0.093 0.000 1.500 91 D HN 1.044 nan 8.370 nan 0.000 0.458 92 S N 0.069 115.549 115.700 -0.367 0.000 2.548 92 S HA 0.802 5.263 4.470 -0.015 0.000 0.286 92 S C -1.325 172.973 174.600 -0.503 0.000 1.098 92 S CA -0.588 57.472 58.200 -0.233 0.000 0.930 92 S CB 1.555 64.717 63.200 -0.064 0.000 1.070 92 S HN 0.442 nan 8.310 nan 0.000 0.480 101 Q N 6.486 126.291 119.800 0.008 0.000 2.314 101 Q HA 0.644 4.974 4.340 -0.015 0.000 0.259 101 Q C -1.479 174.537 176.000 0.026 0.000 0.951 101 Q CA -0.686 55.124 55.803 0.012 0.000 0.909 101 Q CB 1.415 30.152 28.738 -0.002 0.000 1.236 101 Q HN 0.591 nan 8.270 nan 0.000 0.444 102 L N 4.565 125.755 121.223 -0.055 0.000 2.255 102 L HA 0.549 4.879 4.340 -0.015 0.000 0.289 102 L C 0.817 177.548 176.870 -0.232 0.000 1.046 102 L CA -0.381 54.289 54.840 -0.283 0.000 0.816 102 L CB 0.546 42.270 42.059 -0.558 0.000 1.197 102 L HN 0.956 nan 8.230 nan 0.000 0.427 106 P HA 0.154 nan 4.420 nan 0.000 0.231 106 P C -0.039 177.057 177.300 -0.341 0.000 1.168 106 P CA 0.680 63.574 63.100 -0.343 0.000 0.779 106 P CB -0.004 31.397 31.700 -0.497 0.000 0.844 107 F N 1.462 121.396 119.950 -0.027 0.000 2.413 107 F HA 0.220 4.738 4.527 -0.015 0.000 0.359 107 F C 1.438 177.229 175.800 -0.016 0.000 1.122 107 F CA -0.675 57.314 58.000 -0.018 0.000 1.160 107 F CB -0.356 38.636 39.000 -0.013 0.000 1.146 107 F HN -0.228 nan 8.300 nan 0.000 0.514 108 T N 1.258 115.899 114.554 0.145 0.000 2.913 108 T HA 0.623 4.964 4.350 -0.015 0.000 0.287 108 T C -0.005 174.747 174.700 0.087 0.000 1.008 108 T CA -0.802 61.344 62.100 0.077 0.000 1.067 108 T CB 1.093 69.978 68.868 0.028 0.000 0.996 108 T HN 0.375 nan 8.240 nan 0.000 0.513 109 I N 3.188 123.804 120.570 0.076 0.000 2.337 109 I HA 0.195 4.356 4.170 -0.015 0.000 0.291 109 I C 0.074 176.205 176.117 0.024 0.000 1.046 109 I CA -0.693 60.659 61.300 0.086 0.000 1.324 109 I CB 0.239 38.342 38.000 0.172 0.000 1.409 109 I HN 0.569 nan 8.210 nan 0.000 0.494 110 N N 6.654 125.384 118.700 0.049 0.000 2.426 110 N HA 0.488 5.219 4.740 -0.015 0.000 0.257 110 N C -0.488 175.083 175.510 0.101 0.000 1.002 110 N CA -0.342 52.738 53.050 0.050 0.000 0.942 110 N CB 2.005 40.543 38.487 0.084 0.000 1.112 110 N HN 0.597 nan 8.380 nan 0.000 0.499 111 A N 2.551 125.377 122.820 0.011 0.000 2.292 111 A HA 0.638 4.948 4.320 -0.015 0.000 0.319 111 A C -1.066 176.772 177.584 0.424 0.000 1.206 111 A CA -0.655 51.433 52.037 0.085 0.000 0.835 111 A CB 0.258 19.006 19.000 -0.421 0.000 1.164 111 A HN 0.684 nan 8.150 nan 0.000 0.505 112 Y N -0.271 120.260 120.300 0.386 0.000 2.492 112 Y HA 0.626 5.167 4.550 -0.016 0.000 0.346 112 Y C -0.723 175.220 175.900 0.072 0.000 0.997 112 Y CA -1.668 56.595 58.100 0.272 0.000 1.025 112 Y CB 1.171 39.690 38.460 0.098 0.000 1.263 112 Y HN 0.752 nan 8.280 nan 0.000 0.454 113 W N 6.426 127.503 121.300 -0.373 0.000 2.358 113 W HA 0.446 5.096 4.660 -0.015 0.000 0.307 113 W C -0.958 175.406 176.519 -0.257 0.000 1.203 113 W CA -0.665 56.260 57.345 -0.700 0.000 1.279 113 W CB 1.252 30.191 29.460 -0.868 0.000 1.264 113 W HN 0.827 nan 8.180 nan 0.000 0.474 114 R N 4.634 124.629 120.500 -0.842 0.000 2.229 114 R HA 0.223 4.554 4.340 -0.015 0.000 0.332 114 R C -0.126 175.680 176.300 -0.824 0.000 0.989 114 R CA -0.273 55.487 56.100 -0.568 0.000 0.842 114 R CB 0.819 30.900 30.300 -0.364 0.000 1.119 114 R HN 0.352 nan 8.270 nan 0.000 0.456 115 S N 4.956 120.408 115.700 -0.412 0.000 2.544 115 S HA 0.060 4.521 4.470 -0.015 0.000 0.290 115 S C -0.063 174.450 174.600 -0.145 0.000 1.276 115 S CA 0.341 58.429 58.200 -0.186 0.000 1.075 115 S CB 0.363 63.568 63.200 0.007 0.000 0.849 115 S HN 0.652 nan 8.310 nan 0.000 0.494 116 M N 4.321 123.879 119.600 -0.070 0.000 2.215 116 M HA 0.317 4.787 4.480 -0.015 0.000 0.251 116 M C -2.050 174.328 176.300 0.130 0.000 0.987 116 M CA -0.191 55.136 55.300 0.045 0.000 1.025 116 M CB 0.771 33.357 32.600 -0.023 0.000 2.064 116 M HN 0.638 nan 8.290 nan 0.000 0.473 117 C N 4.975 124.365 119.300 0.150 0.000 2.369 117 C HA 0.660 5.111 4.460 -0.015 0.000 0.322 117 C C -0.253 174.851 174.990 0.190 0.000 1.258 117 C CA -0.733 58.387 59.018 0.169 0.000 1.487 117 C CB 1.031 28.799 27.740 0.046 0.000 2.165 117 C HN 0.766 nan 8.230 nan 0.000 0.483 118 I N 3.248 123.967 120.570 0.248 0.000 2.362 118 I HA 0.338 4.499 4.170 -0.015 0.000 0.289 118 I C 0.035 176.288 176.117 0.225 0.000 0.994 118 I CA -0.100 61.288 61.300 0.146 0.000 1.158 118 I CB 1.210 39.215 38.000 0.009 0.000 1.315 118 I HN 0.648 nan 8.210 nan 0.000 0.451 119 Q N 5.541 125.413 119.800 0.121 0.000 2.243 119 Q HA 0.463 4.794 4.340 -0.015 0.000 0.252 119 Q C -1.567 174.238 176.000 -0.325 0.000 0.909 119 Q CA -0.439 55.447 55.803 0.139 0.000 0.922 119 Q CB 1.203 30.125 28.738 0.307 0.000 1.215 119 Q HN 0.436 nan 8.270 nan 0.000 0.427 120 F N 1.817 121.624 119.950 -0.239 0.000 2.458 120 F HA 0.150 4.667 4.527 -0.015 0.000 0.330 120 F C 1.056 176.645 175.800 -0.352 0.000 1.082 120 F CA -0.689 57.102 58.000 -0.347 0.000 0.995 120 F CB 1.373 40.275 39.000 -0.163 0.000 1.170 120 F HN 0.677 nan 8.300 nan 0.000 0.478 121 D N 0.687 120.925 120.400 -0.271 0.000 2.178 121 D HA -0.106 4.525 4.640 -0.015 0.000 0.202 121 D C -0.098 176.266 176.300 0.108 0.000 0.974 121 D CA 1.089 55.079 54.000 -0.017 0.000 0.841 121 D CB 0.137 40.956 40.800 0.031 0.000 0.953 121 D HN 0.682 nan 8.370 nan 0.000 0.478 122 N N -2.064 116.699 118.700 0.106 0.000 2.610 122 N HA 0.178 4.909 4.740 -0.015 0.000 0.264 122 N C -2.670 172.875 175.510 0.059 0.000 1.348 122 N CA -1.212 51.889 53.050 0.085 0.000 0.819 122 N CB 2.050 40.580 38.487 0.071 0.000 1.521 122 N HN -0.349 nan 8.380 nan 0.000 0.497 123 P HA -0.028 nan 4.420 nan 0.000 0.221 123 P C 0.674 177.951 177.300 -0.039 0.000 1.150 123 P CA 1.300 64.388 63.100 -0.020 0.000 0.800 123 P CB 0.310 32.003 31.700 -0.012 0.000 0.787 124 E N -0.783 119.413 120.200 -0.007 0.000 2.051 124 E HA -0.116 4.225 4.350 -0.015 0.000 0.192 124 E C 2.076 178.673 176.600 -0.004 0.000 0.991 124 E CA 1.384 57.779 56.400 -0.008 0.000 0.799 124 E CB -0.856 28.854 29.700 0.015 0.000 0.748 124 E HN 0.222 nan 8.360 nan 0.000 0.449 125 M N -0.217 119.421 119.600 0.062 0.000 2.175 125 M HA -0.083 4.388 4.480 -0.015 0.000 0.264 125 M C 2.192 178.462 176.300 -0.050 0.000 1.063 125 M CA 0.842 56.248 55.300 0.177 0.000 1.119 125 M CB -0.166 32.654 32.600 0.367 0.000 1.377 125 M HN 0.140 nan 8.290 nan 0.000 0.415 126 L N -0.368 120.654 121.223 -0.336 0.000 2.083 126 L HA -0.152 4.179 4.340 -0.015 0.000 0.209 126 L C 2.562 179.176 176.870 -0.426 0.000 1.083 126 L CA 1.847 56.211 54.840 -0.793 0.000 0.752 126 L CB -0.630 41.120 42.059 -0.516 0.000 0.899 126 L HN 0.201 nan 8.230 nan 0.000 0.433 127 S N -1.263 114.297 115.700 -0.234 0.000 2.383 127 S HA -0.268 4.193 4.470 -0.015 0.000 0.227 127 S C 2.068 176.552 174.600 -0.193 0.000 1.026 127 S CA 1.510 59.605 58.200 -0.174 0.000 0.981 127 S CB -0.325 62.804 63.200 -0.119 0.000 0.818 127 S HN 0.705 nan 8.310 nan 0.000 0.472 128 Q N -1.413 118.261 119.800 -0.209 0.000 2.124 128 Q HA -0.106 4.225 4.340 -0.015 0.000 0.202 128 Q C 1.246 176.935 176.000 -0.518 0.000 0.977 128 Q CA 1.721 57.307 55.803 -0.361 0.000 0.850 128 Q CB -0.112 28.403 28.738 -0.372 0.000 0.901 128 Q HN 0.794 nan 8.270 nan 0.000 0.429 129 W N -1.449 119.735 121.300 -0.194 0.000 2.993 129 W HA 0.392 5.043 4.660 -0.016 0.000 0.290 129 W C 2.031 178.452 176.519 -0.164 0.000 1.203 129 W CA 0.111 57.373 57.345 -0.139 0.000 1.582 129 W CB 0.221 29.676 29.460 -0.008 0.000 1.033 129 W HN 0.159 nan 8.180 nan 0.000 0.594 130 A N 0.044 122.814 122.820 -0.083 0.000 1.883 130 A HA -0.277 4.034 4.320 -0.015 0.000 0.217 130 A C 2.042 179.622 177.584 -0.007 0.000 1.186 130 A CA 2.480 54.467 52.037 -0.082 0.000 0.624 130 A CB -1.222 17.689 19.000 -0.147 0.000 0.822 130 A HN 0.159 nan 8.150 nan 0.000 0.444 131 S N -0.344 115.338 115.700 -0.030 0.000 2.355 131 S HA -0.222 4.239 4.470 -0.015 0.000 0.222 131 S C 1.989 176.598 174.600 0.015 0.000 1.031 131 S CA 1.722 59.911 58.200 -0.017 0.000 0.993 131 S CB -0.641 62.531 63.200 -0.047 0.000 0.859 131 S HN 0.755 nan 8.310 nan 0.000 0.453 132 N N 0.360 119.078 118.700 0.031 0.000 2.061 132 N HA -0.075 4.656 4.740 -0.015 0.000 0.193 132 N C 1.735 177.308 175.510 0.105 0.000 1.030 132 N CA 1.859 54.956 53.050 0.078 0.000 0.856 132 N CB -0.318 38.265 38.487 0.161 0.000 1.023 132 N HN 0.438 nan 8.380 nan 0.000 0.424 133 L N -0.243 121.076 121.223 0.160 0.000 2.179 133 L HA -0.026 4.305 4.340 -0.015 0.000 0.208 133 L C 2.148 179.088 176.870 0.116 0.000 1.096 133 L CA 0.589 55.513 54.840 0.140 0.000 0.779 133 L CB -0.554 41.625 42.059 0.199 0.000 0.922 133 L HN 0.339 nan 8.230 nan 0.000 0.443 134 N N 0.845 119.604 118.700 0.098 0.000 2.061 134 N HA -0.215 4.516 4.740 -0.015 0.000 0.193 134 N C 1.771 177.341 175.510 0.099 0.000 1.030 134 N CA 1.553 54.661 53.050 0.096 0.000 0.856 134 N CB -0.186 38.338 38.487 0.062 0.000 1.023 134 N HN 0.216 nan 8.380 nan 0.000 0.424 135 L N -0.201 121.059 121.223 0.062 0.000 2.362 135 L HA -0.027 4.304 4.340 -0.015 0.000 0.219 135 L C 1.446 178.335 176.870 0.032 0.000 1.134 135 L CA 0.425 55.292 54.840 0.044 0.000 0.807 135 L CB -0.185 41.876 42.059 0.003 0.000 0.927 135 L HN 0.265 nan 8.230 nan 0.000 0.447 136 L N -0.504 120.728 121.223 0.015 0.000 2.592 136 L HA 0.206 4.536 4.340 -0.015 0.000 0.227 136 L C 1.390 178.428 176.870 0.280 0.000 1.127 136 L CA 0.335 55.155 54.840 -0.033 0.000 0.884 136 L CB -0.126 41.825 42.059 -0.179 0.000 1.065 136 L HN 0.397 nan 8.230 nan 0.000 0.457 137 G N 1.225 110.188 108.800 0.271 0.000 2.160 137 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.251 137 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.251 137 G C 0.096 175.200 174.900 0.340 0.000 1.008 137 G CA -0.053 45.262 45.100 0.357 0.000 0.724 137 G HN 0.327 nan 8.290 nan 0.000 0.514 138 I N 1.341 122.057 120.570 0.244 0.000 2.328 138 I HA 0.301 4.462 4.170 -0.015 0.000 0.287 138 I C -2.111 174.139 176.117 0.222 0.000 1.012 138 I CA -2.494 58.937 61.300 0.219 0.000 1.195 138 I CB 1.778 39.871 38.000 0.156 0.000 1.350 138 I HN -0.158 nan 8.210 nan 0.000 0.464 139 P HA 0.134 nan 4.420 nan 0.000 0.268 139 P C -0.479 176.984 177.300 0.273 0.000 1.205 139 P CA -0.048 63.199 63.100 0.245 0.000 0.771 139 P CB 0.724 32.591 31.700 0.279 0.000 0.858 140 T N -0.476 114.154 114.554 0.127 0.000 2.896 140 T HA 0.884 5.225 4.350 -0.015 0.000 0.297 140 T C -0.297 174.035 174.700 -0.613 0.000 1.108 140 T CA -0.797 61.308 62.100 0.008 0.000 1.004 140 T CB 2.140 71.061 68.868 0.090 0.000 1.159 140 T HN 0.565 nan 8.240 nan 0.000 0.499 141 G N -0.388 107.955 108.800 -0.762 0.000 2.441 141 G HA2 0.491 4.442 3.960 -0.015 0.000 0.294 141 G HA3 0.491 4.442 3.960 -0.015 0.000 0.294 141 G C -0.521 174.169 174.900 -0.350 0.000 1.393 141 G CA -0.753 43.736 45.100 -1.019 0.000 0.796 141 G HN 0.791 nan 8.290 nan 0.000 0.494 142 L N -0.777 120.358 121.223 -0.146 0.000 2.526 142 L HA 0.357 4.688 4.340 -0.015 0.000 0.210 142 L C 1.647 178.645 176.870 0.214 0.000 1.048 142 L CA -0.223 54.666 54.840 0.083 0.000 0.852 142 L CB -0.023 42.077 42.059 0.068 0.000 1.128 142 L HN 0.312 nan 8.230 nan 0.000 0.482 143 R N 1.084 121.740 120.500 0.261 0.000 2.811 143 R HA 0.023 4.354 4.340 -0.015 0.000 0.265 143 R C -0.498 176.067 176.300 0.443 0.000 1.026 143 R CA -0.300 56.026 56.100 0.376 0.000 1.142 143 R CB 0.189 30.788 30.300 0.499 0.000 1.027 143 R HN -0.021 nan 8.270 nan 0.000 0.465 144 D N 0.129 120.749 120.400 0.367 0.000 2.414 144 D HA 0.089 4.719 4.640 -0.015 0.000 0.242 144 D C -0.270 176.186 176.300 0.261 0.000 1.129 144 D CA 0.634 54.809 54.000 0.292 0.000 0.885 144 D CB 1.244 42.208 40.800 0.273 0.000 1.198 144 D HN 0.270 nan 8.370 nan 0.000 0.437 145 S N 0.782 116.519 115.700 0.061 0.000 2.546 145 S HA 0.197 4.657 4.470 -0.015 0.000 0.274 145 S C -0.009 174.545 174.600 -0.077 0.000 1.121 145 S CA -0.788 57.374 58.200 -0.064 0.000 0.887 145 S CB 1.382 64.200 63.200 -0.638 0.000 1.094 145 S HN 0.196 nan 8.310 nan 0.000 0.474 146 D N 2.470 122.852 120.400 -0.029 0.000 2.347 146 D HA 0.146 4.777 4.640 -0.015 0.000 0.215 146 D C 1.509 177.766 176.300 -0.073 0.000 0.976 146 D CA 0.854 54.831 54.000 -0.037 0.000 0.884 146 D CB 0.190 40.990 40.800 -0.001 0.000 0.915 146 D HN 0.562 nan 8.370 nan 0.000 0.526 147 A N 0.132 122.877 122.820 -0.125 0.000 2.267 147 A HA 0.079 4.389 4.320 -0.015 0.000 0.213 147 A C 1.155 178.653 177.584 -0.145 0.000 1.192 147 A CA 0.020 51.988 52.037 -0.115 0.000 0.851 147 A CB -0.007 18.929 19.000 -0.106 0.000 0.881 147 A HN -0.021 nan 8.150 nan 0.000 0.494 148 T N 1.472 115.903 114.554 -0.204 0.000 2.908 148 T HA 0.234 4.575 4.350 -0.015 0.000 0.301 148 T C 1.541 176.169 174.700 -0.120 0.000 1.019 148 T CA 1.161 63.171 62.100 -0.151 0.000 1.152 148 T CB 0.868 69.668 68.868 -0.115 0.000 0.966 148 T HN 0.569 nan 8.240 nan 0.000 0.540 149 T N 0.179 114.672 114.554 -0.102 0.000 2.978 149 T HA 0.197 4.537 4.350 -0.015 0.000 0.248 149 T C 0.204 174.537 174.700 -0.613 0.000 1.018 149 T CA -0.013 61.921 62.100 -0.276 0.000 1.026 149 T CB 0.124 68.899 68.868 -0.155 0.000 1.032 149 T HN 0.650 nan 8.240 nan 0.000 0.485 150 H N -0.358 118.652 119.070 -0.100 0.000 2.930 150 H HA 0.638 5.185 4.556 -0.016 0.000 0.371 150 H C -2.029 173.247 175.328 -0.086 0.000 1.169 150 H CA -1.034 54.927 56.048 -0.145 0.000 1.157 150 H CB 1.849 31.491 29.762 -0.200 0.000 1.789 150 H HN 0.225 nan 8.280 nan 0.000 0.547 151 F N 2.418 122.272 119.950 -0.159 0.000 2.493 151 F HA 0.531 5.049 4.527 -0.015 0.000 0.329 151 F C -1.200 174.464 175.800 -0.227 0.000 1.126 151 F CA -0.844 57.053 58.000 -0.172 0.000 0.937 151 F CB 1.104 40.022 39.000 -0.136 0.000 1.146 151 F HN 0.313 nan 8.300 nan 0.000 0.442 152 V N 7.955 127.334 119.914 -0.891 0.000 2.385 152 V HA 0.206 4.317 4.120 -0.015 0.000 0.269 152 V C 0.405 176.131 176.094 -0.613 0.000 1.043 152 V CA -0.575 61.297 62.300 -0.713 0.000 0.906 152 V CB 0.764 31.982 31.823 -1.008 0.000 0.995 152 V HN 0.834 nan 8.190 nan 0.000 0.467 153 M N 2.878 122.399 119.600 -0.131 0.000 2.250 153 M HA 0.514 4.985 4.480 -0.015 0.000 0.344 153 M C 0.120 176.452 176.300 0.053 0.000 1.150 153 M CA -0.203 55.162 55.300 0.108 0.000 1.147 153 M CB 0.341 33.108 32.600 0.279 0.000 1.498 153 M HN 0.434 nan 8.290 nan 0.000 0.461 154 N N 2.813 121.570 118.700 0.094 0.000 2.406 154 N HA 0.056 4.787 4.740 -0.015 0.000 0.265 154 N C -0.702 174.863 175.510 0.093 0.000 1.203 154 N CA -0.185 52.918 53.050 0.088 0.000 0.945 154 N CB 0.349 38.887 38.487 0.084 0.000 1.165 154 N HN 0.743 nan 8.380 nan 0.000 0.485 155 R N 2.688 123.242 120.500 0.090 0.000 3.956 155 R HA 0.159 4.489 4.340 -0.015 0.000 0.237 155 R C 0.614 176.960 176.300 0.077 0.000 1.552 155 R CA -0.394 55.761 56.100 0.090 0.000 1.529 155 R CB 0.084 30.438 30.300 0.090 0.000 1.376 155 R HN 0.515 nan 8.270 nan 0.000 0.733 156 Q N 1.684 121.524 119.800 0.067 0.000 2.364 156 Q HA -0.034 4.297 4.340 -0.015 0.000 0.207 156 Q C 0.714 176.744 176.000 0.050 0.000 0.970 156 Q CA 1.180 57.016 55.803 0.055 0.000 0.888 156 Q CB 0.060 28.824 28.738 0.044 0.000 0.951 156 Q HN 0.811 nan 8.270 nan 0.000 0.469 157 A N -0.889 121.963 122.820 0.054 0.000 2.748 157 A HA -0.227 4.084 4.320 -0.015 0.000 0.297 157 A C 0.834 178.442 177.584 0.039 0.000 1.508 157 A CA 0.976 53.043 52.037 0.050 0.000 0.799 157 A CB -2.037 16.994 19.000 0.051 0.000 1.011 157 A HN 0.604 nan 8.150 nan 0.000 0.500 158 G N -2.988 105.833 108.800 0.034 0.000 3.941 158 G HA2 0.541 4.491 3.960 -0.015 0.000 0.222 158 G HA3 0.541 4.491 3.960 -0.015 0.000 0.222 158 G C -0.124 174.789 174.900 0.021 0.000 1.118 158 G CA 1.300 46.416 45.100 0.027 0.000 0.880 158 G HN 1.460 nan 8.290 nan 0.000 0.546 159 S N -0.843 114.868 115.700 0.019 0.000 2.615 159 S HA 0.576 5.037 4.470 -0.015 0.000 0.268 159 S C -0.329 174.270 174.600 -0.002 0.000 1.146 159 S CA 0.217 58.422 58.200 0.009 0.000 0.818 159 S CB 1.034 64.238 63.200 0.007 0.000 1.111 159 S HN 0.699 nan 8.310 nan 0.000 0.465 160 S N 1.430 117.122 115.700 -0.014 0.000 2.554 160 S HA 0.173 4.634 4.470 -0.015 0.000 0.290 160 S C 0.532 175.086 174.600 -0.076 0.000 1.309 160 S CA -0.071 58.105 58.200 -0.040 0.000 1.047 160 S CB -0.769 62.408 63.200 -0.038 0.000 0.828 160 S HN 0.666 nan 8.310 nan 0.000 0.509 161 I N 2.393 122.876 120.570 -0.145 0.000 2.836 161 I HA 0.367 4.528 4.170 -0.015 0.000 0.285 161 I C 0.900 176.890 176.117 -0.213 0.000 1.174 161 I CA -0.741 60.447 61.300 -0.187 0.000 1.405 161 I CB 0.122 37.917 38.000 -0.341 0.000 1.385 161 I HN 0.696 nan 8.210 nan 0.000 0.594 162 T N 1.728 116.201 114.554 -0.134 0.000 2.813 162 T HA 0.207 4.548 4.350 -0.015 0.000 0.297 162 T C 1.176 175.754 174.700 -0.203 0.000 1.036 162 T CA -0.666 61.367 62.100 -0.111 0.000 1.044 162 T CB 1.498 70.367 68.868 0.002 0.000 0.993 162 T HN 0.485 nan 8.240 nan 0.000 0.535 163 V N 2.371 122.183 119.914 -0.170 0.000 2.469 163 V HA -0.043 4.068 4.120 -0.015 0.000 0.251 163 V C 2.892 178.904 176.094 -0.135 0.000 1.064 163 V CA 2.214 64.396 62.300 -0.196 0.000 1.066 163 V CB -1.614 30.120 31.823 -0.148 0.000 0.667 163 V HN 1.122 nan 8.190 nan 0.000 0.461 164 G N -0.182 108.594 108.800 -0.041 0.000 2.422 164 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.218 164 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.218 164 G C 1.668 176.386 174.900 -0.303 0.000 1.146 164 G CA 1.515 46.615 45.100 -0.001 0.000 0.769 164 G HN 0.497 nan 8.290 nan 0.000 0.547 165 T N 1.239 115.690 114.554 -0.172 0.000 2.812 165 T HA -0.023 4.318 4.350 -0.015 0.000 0.264 165 T C 2.528 177.087 174.700 -0.235 0.000 1.042 165 T CA 1.183 63.166 62.100 -0.196 0.000 1.140 165 T CB -0.185 68.712 68.868 0.049 0.000 0.870 165 T HN 0.198 nan 8.240 nan 0.000 0.445 166 M N 0.080 119.429 119.600 -0.418 0.000 2.080 166 M HA -0.120 4.351 4.480 -0.015 0.000 0.260 166 M C 2.232 178.460 176.300 -0.120 0.000 1.068 166 M CA 1.808 56.733 55.300 -0.626 0.000 1.109 166 M CB -0.508 31.383 32.600 -1.183 0.000 1.342 166 M HN 0.207 nan 8.290 nan 0.000 0.405 167 Y N 0.942 121.099 120.300 -0.239 0.000 2.163 167 Y HA -0.118 4.423 4.550 -0.016 0.000 0.288 167 Y C 2.419 178.242 175.900 -0.129 0.000 1.136 167 Y CA 1.217 59.245 58.100 -0.120 0.000 1.147 167 Y CB -0.809 37.585 38.460 -0.110 0.000 0.987 167 Y HN 0.159 nan 8.280 nan 0.000 0.509 168 A N -0.084 122.481 122.820 -0.425 0.000 1.908 168 A HA -0.251 4.060 4.320 -0.015 0.000 0.218 168 A C 2.242 179.707 177.584 -0.199 0.000 1.181 168 A CA 1.746 53.467 52.037 -0.527 0.000 0.627 168 A CB -1.622 16.788 19.000 -0.983 0.000 0.818 168 A HN 0.579 nan 8.150 nan 0.000 0.445 169 F N 0.010 119.885 119.950 -0.126 0.000 2.102 169 F HA 0.007 4.525 4.527 -0.016 0.000 0.298 169 F C 0.911 176.780 175.800 0.115 0.000 1.105 169 F CA 0.520 58.592 58.000 0.121 0.000 1.239 169 F CB -0.374 38.854 39.000 0.380 0.000 0.991 169 F HN 0.115 nan 8.300 nan 0.000 0.474 174 V N 3.515 123.091 119.914 -0.564 0.000 2.479 174 V HA 0.279 4.390 4.120 -0.015 0.000 0.281 174 V C 0.362 175.996 176.094 -0.766 0.000 1.031 174 V CA -0.066 61.709 62.300 -0.874 0.000 1.038 174 V CB -0.046 31.472 31.823 -0.508 0.000 0.981 174 V HN 0.648 nan 8.190 nan 0.000 0.478 175 I N 6.752 126.600 120.570 -1.204 0.000 2.353 175 I HA 0.522 4.682 4.170 -0.015 0.000 0.293 175 I C 0.194 176.189 176.117 -0.203 0.000 0.992 175 I CA -0.159 60.901 61.300 -0.401 0.000 1.268 175 I CB 1.136 39.078 38.000 -0.097 0.000 1.387 175 I HN 0.622 nan 8.210 nan 0.000 0.478 176 I N 2.269 122.759 120.570 -0.133 0.000 3.294 176 I HA 0.778 4.939 4.170 -0.015 0.000 0.311 176 I C -1.425 174.634 176.117 -0.098 0.000 1.111 176 I CA -0.778 60.429 61.300 -0.155 0.000 0.976 176 I CB 2.229 40.022 38.000 -0.344 0.000 1.260 176 I HN 0.510 nan 8.210 nan 0.000 0.474 177 D N -1.007 119.352 120.400 -0.068 0.000 2.798 177 D HA 0.264 4.894 4.640 -0.015 0.000 0.308 177 D C 0.175 176.431 176.300 -0.073 0.000 1.187 177 D CA -0.411 53.557 54.000 -0.052 0.000 1.033 177 D CB 0.318 41.131 40.800 0.022 0.000 1.445 177 D HN 0.517 nan 8.370 nan 0.000 0.550 178 D N -0.348 120.035 120.400 -0.028 0.000 2.192 178 D HA -0.227 4.404 4.640 -0.015 0.000 0.189 178 D C 1.971 178.270 176.300 -0.001 0.000 1.007 178 D CA 2.886 56.892 54.000 0.010 0.000 0.859 178 D CB -0.386 40.504 40.800 0.150 0.000 0.936 178 D HN 0.470 nan 8.370 nan 0.000 0.447 179 S N -0.665 115.065 115.700 0.049 0.000 2.383 179 S HA -0.214 4.247 4.470 -0.015 0.000 0.227 179 S C 2.144 176.777 174.600 0.056 0.000 1.026 179 S CA 0.863 59.101 58.200 0.064 0.000 0.981 179 S CB -0.885 62.348 63.200 0.055 0.000 0.818 179 S HN 0.406 nan 8.310 nan 0.000 0.472 180 Y N 2.528 122.787 120.300 -0.068 0.000 2.181 180 Y HA 0.014 4.555 4.550 -0.015 0.000 0.288 180 Y C 2.005 177.832 175.900 -0.122 0.000 1.146 180 Y CA 1.385 59.450 58.100 -0.059 0.000 1.164 180 Y CB -0.385 38.017 38.460 -0.098 0.000 0.982 180 Y HN 0.192 nan 8.280 nan 0.000 0.515 181 L N -0.305 120.765 121.223 -0.256 0.000 2.093 181 L HA -0.230 4.100 4.340 -0.015 0.000 0.208 181 L C 2.460 179.065 176.870 -0.443 0.000 1.085 181 L CA 1.449 55.942 54.840 -0.579 0.000 0.755 181 L CB -0.599 40.697 42.059 -1.272 0.000 0.904 181 L HN 0.274 nan 8.230 nan 0.000 0.435 182 Q N -1.122 118.574 119.800 -0.172 0.000 2.079 182 Q HA -0.231 4.100 4.340 -0.015 0.000 0.200 182 Q C 2.141 178.183 176.000 0.070 0.000 0.974 182 Q CA 1.599 57.492 55.803 0.151 0.000 0.840 182 Q CB -0.182 28.701 28.738 0.240 0.000 0.898 182 Q HN 0.384 nan 8.270 nan 0.000 0.430 183 Y N 0.853 121.071 120.300 -0.136 0.000 2.224 183 Y HA -0.254 4.286 4.550 -0.015 0.000 0.289 183 Y C 1.902 177.675 175.900 -0.212 0.000 1.146 183 Y CA 0.935 58.940 58.100 -0.158 0.000 1.182 183 Y CB -0.288 38.061 38.460 -0.185 0.000 0.983 183 Y HN 0.123 nan 8.280 nan 0.000 0.524 184 L N -0.486 120.521 121.223 -0.359 0.000 1.990 184 L HA -0.250 4.081 4.340 -0.015 0.000 0.213 184 L C 2.493 179.195 176.870 -0.280 0.000 1.072 184 L CA 2.339 56.942 54.840 -0.395 0.000 0.755 184 L CB -1.421 40.398 42.059 -0.401 0.000 0.889 184 L HN 0.177 nan 8.230 nan 0.000 0.432 185 S N -1.355 114.245 115.700 -0.167 0.000 2.368 185 S HA -0.181 4.280 4.470 -0.015 0.000 0.225 185 S C 1.759 176.284 174.600 -0.124 0.000 1.030 185 S CA 1.593 59.727 58.200 -0.111 0.000 0.999 185 S CB -0.408 62.802 63.200 0.018 0.000 0.844 185 S HN 0.629 nan 8.310 nan 0.000 0.459 186 T N 1.938 116.413 114.554 -0.132 0.000 2.720 186 T HA -0.063 4.277 4.350 -0.015 0.000 0.268 186 T C 1.054 175.647 174.700 -0.178 0.000 1.037 186 T CA 1.330 63.355 62.100 -0.125 0.000 1.144 186 T CB -0.411 68.405 68.868 -0.087 0.000 0.864 186 T HN 0.435 nan 8.240 nan 0.000 0.444 190 S N 1.254 116.983 115.700 0.049 0.000 2.453 190 S HA 0.048 4.508 4.470 -0.015 0.000 0.231 190 S C 1.963 176.587 174.600 0.040 0.000 1.005 190 S CA 1.046 59.267 58.200 0.034 0.000 0.949 190 S CB -0.338 62.867 63.200 0.009 0.000 0.774 190 S HN 0.095 nan 8.310 nan 0.000 0.510 191 V N 1.827 121.783 119.914 0.070 0.000 2.591 191 V HA 0.017 4.128 4.120 -0.015 0.000 0.249 191 V C 2.324 178.424 176.094 0.011 0.000 1.053 191 V CA 1.244 63.582 62.300 0.062 0.000 1.068 191 V CB -0.709 31.202 31.823 0.146 0.000 0.689 191 V HN 0.474 nan 8.190 nan 0.000 0.462 192 I N 0.187 120.803 120.570 0.076 0.000 2.286 192 I HA -0.231 3.929 4.170 -0.015 0.000 0.248 192 I C 2.378 178.495 176.117 -0.001 0.000 1.115 192 I CA 1.638 62.950 61.300 0.019 0.000 1.392 192 I CB -0.248 37.853 38.000 0.168 0.000 1.065 192 I HN 0.399 nan 8.210 nan 0.000 0.418 193 E N -0.542 119.674 120.200 0.027 0.000 2.385 193 E HA -0.049 4.291 4.350 -0.015 0.000 0.194 193 E C 0.034 176.636 176.600 0.003 0.000 1.013 193 E CA 0.334 56.746 56.400 0.020 0.000 0.866 193 E CB 0.350 30.070 29.700 0.034 0.000 0.832 193 E HN 0.208 nan 8.360 nan 0.000 0.500 194 D N -0.952 119.445 120.400 -0.005 0.000 2.333 194 D HA 0.176 4.806 4.640 -0.015 0.000 0.225 194 D C 0.096 176.386 176.300 -0.017 0.000 1.345 194 D CA -0.111 53.885 54.000 -0.007 0.000 0.971 194 D CB 1.012 41.815 40.800 0.005 0.000 1.451 194 D HN -0.048 nan 8.370 nan 0.000 0.561 195 A N 2.245 125.044 122.820 -0.035 0.000 1.978 195 A HA -0.164 4.146 4.320 -0.015 0.000 0.220 195 A C 1.985 179.559 177.584 -0.016 0.000 1.170 195 A CA 2.129 54.136 52.037 -0.050 0.000 0.636 195 A CB -0.382 18.577 19.000 -0.069 0.000 0.810 195 A HN 0.610 nan 8.150 nan 0.000 0.448 196 S N -0.281 115.419 115.700 0.002 0.000 2.500 196 S HA 0.006 4.466 4.470 -0.015 0.000 0.239 196 S C 1.417 176.032 174.600 0.026 0.000 0.989 196 S CA 1.164 59.374 58.200 0.017 0.000 0.951 196 S CB -0.590 62.622 63.200 0.020 0.000 0.759 196 S HN 0.487 nan 8.310 nan 0.000 0.523 197 L N 0.259 121.494 121.223 0.020 0.000 2.591 197 L HA 0.345 4.676 4.340 -0.015 0.000 0.228 197 L C 1.001 177.888 176.870 0.029 0.000 1.133 197 L CA -0.275 54.582 54.840 0.028 0.000 0.880 197 L CB -0.502 41.567 42.059 0.018 0.000 1.033 197 L HN 0.344 nan 8.230 nan 0.000 0.450 198 M N 2.276 121.893 119.600 0.029 0.000 2.327 198 M HA 0.136 4.607 4.480 -0.015 0.000 0.353 198 M C -2.116 174.233 176.300 0.081 0.000 1.539 198 M CA -1.426 53.897 55.300 0.039 0.000 1.039 198 M CB -0.115 32.504 32.600 0.031 0.000 1.967 198 M HN -0.238 nan 8.290 nan 0.000 0.459 199 P HA 0.010 nan 4.420 nan 0.000 0.264 199 P C -1.157 176.336 177.300 0.322 0.000 1.193 199 P CA 0.038 63.268 63.100 0.216 0.000 0.763 199 P CB 0.303 32.077 31.700 0.124 0.000 0.810 200 D N 2.613 123.182 120.400 0.282 0.000 2.338 200 D HA 0.158 4.789 4.640 -0.015 0.000 0.255 200 D C 1.143 177.565 176.300 0.203 0.000 1.237 200 D CA -0.069 54.056 54.000 0.207 0.000 0.883 200 D CB 0.930 41.806 40.800 0.128 0.000 1.087 200 D HN 0.288 nan 8.370 nan 0.000 0.485 201 A N 4.874 127.723 122.820 0.048 0.000 1.972 201 A HA -0.131 4.179 4.320 -0.015 0.000 0.219 201 A C 2.346 179.884 177.584 -0.076 0.000 1.169 201 A CA 0.751 52.590 52.037 -0.331 0.000 0.635 201 A CB -0.361 18.394 19.000 -0.408 0.000 0.810 201 A HN 0.737 nan 8.150 nan 0.000 0.446 202 L N -1.049 120.204 121.223 0.052 0.000 2.079 202 L HA -0.217 4.114 4.340 -0.015 0.000 0.210 202 L C 2.634 179.563 176.870 0.100 0.000 1.081 202 L CA 1.907 56.820 54.840 0.122 0.000 0.752 202 L CB -0.496 41.619 42.059 0.094 0.000 0.896 202 L HN 0.458 nan 8.230 nan 0.000 0.433 203 E N -0.500 119.738 120.200 0.064 0.000 2.072 203 E HA -0.240 4.101 4.350 -0.015 0.000 0.191 203 E C 2.311 178.933 176.600 0.036 0.000 0.985 203 E CA 1.439 57.864 56.400 0.041 0.000 0.801 203 E CB -0.276 29.455 29.700 0.051 0.000 0.750 203 E HN 0.477 nan 8.360 nan 0.000 0.452 204 C N 0.168 119.498 119.300 0.049 0.000 2.432 204 C HA -0.057 4.394 4.460 -0.015 0.000 0.277 204 C C 1.564 176.597 174.990 0.073 0.000 1.249 204 C CA -0.190 58.854 59.018 0.043 0.000 1.725 204 C CB -1.135 26.614 27.740 0.014 0.000 2.028 204 C HN 0.413 nan 8.230 nan 0.000 0.477 208 I N 2.127 122.653 120.570 -0.073 0.000 2.142 208 I HA -0.082 4.079 4.170 -0.015 0.000 0.240 208 I C 1.165 177.162 176.117 -0.200 0.000 1.078 208 I CA 1.029 62.273 61.300 -0.094 0.000 1.343 208 I CB -0.130 37.828 38.000 -0.071 0.000 1.046 208 I HN 0.054 nan 8.210 nan 0.000 0.405 212 N N 1.722 120.453 118.700 0.053 0.000 2.469 212 N HA 0.089 4.819 4.740 -0.015 0.000 0.253 212 N C -0.222 175.358 175.510 0.116 0.000 0.970 212 N CA -0.307 52.808 53.050 0.108 0.000 0.940 212 N CB 0.930 39.529 38.487 0.188 0.000 1.128 212 N HN 0.153 nan 8.380 nan 0.000 0.503 213 D N 1.929 122.372 120.400 0.071 0.000 2.338 213 D HA -0.070 4.560 4.640 -0.015 0.000 0.239 213 D C 0.840 177.156 176.300 0.026 0.000 1.095 213 D CA 0.603 54.624 54.000 0.036 0.000 0.888 213 D CB 0.283 41.092 40.800 0.015 0.000 0.899 213 D HN 0.419 nan 8.370 nan 0.000 0.525 214 Q N -1.094 118.739 119.800 0.055 0.000 2.396 214 Q HA 0.268 4.598 4.340 -0.015 0.000 0.209 214 Q C -0.668 175.235 176.000 -0.162 0.000 0.906 214 Q CA 0.214 55.995 55.803 -0.036 0.000 0.927 214 Q CB 0.254 28.932 28.738 -0.101 0.000 1.069 214 Q HN 0.228 nan 8.270 nan 0.000 0.523 215 F N 0.504 120.445 119.950 -0.016 0.000 2.482 215 F HA 0.463 4.981 4.527 -0.015 0.000 0.331 215 F C -1.954 173.757 175.800 -0.149 0.000 1.115 215 F CA -2.830 55.067 58.000 -0.171 0.000 0.955 215 F CB 1.422 40.206 39.000 -0.360 0.000 1.136 215 F HN -0.104 nan 8.300 nan 0.000 0.452 216 P HA 0.110 nan 4.420 nan 0.000 0.271 216 P C 0.514 177.921 177.300 0.178 0.000 1.233 216 P CA 0.081 63.196 63.100 0.025 0.000 0.789 216 P CB 0.718 32.411 31.700 -0.011 0.000 0.951 217 S N -0.582 115.178 115.700 0.100 0.000 2.380 217 S HA -0.097 4.363 4.470 -0.015 0.000 0.229 217 S C 0.922 175.608 174.600 0.144 0.000 1.043 217 S CA 1.817 60.072 58.200 0.092 0.000 1.038 217 S CB -0.472 62.752 63.200 0.039 0.000 0.872 217 S HN 0.775 nan 8.310 nan 0.000 0.456 218 S N -1.282 114.521 115.700 0.173 0.000 2.556 218 S HA 0.504 4.965 4.470 -0.015 0.000 0.271 218 S C -2.882 171.776 174.600 0.097 0.000 1.135 218 S CA -1.324 56.952 58.200 0.127 0.000 0.858 218 S CB 1.764 64.980 63.200 0.027 0.000 1.114 218 S HN -0.153 nan 8.310 nan 0.000 0.468 219 P HA -0.057 nan 4.420 nan 0.000 0.216 219 P C 1.286 178.537 177.300 -0.083 0.000 1.153 219 P CA 1.166 64.073 63.100 -0.322 0.000 0.848 219 P CB 0.064 31.405 31.700 -0.599 0.000 0.787 220 E N -0.049 120.107 120.200 -0.073 0.000 2.118 220 E HA -0.190 4.151 4.350 -0.015 0.000 0.195 220 E C 1.377 177.978 176.600 0.002 0.000 0.992 220 E CA 1.246 57.629 56.400 -0.029 0.000 0.804 220 E CB -0.899 28.783 29.700 -0.030 0.000 0.741 220 E HN 0.323 nan 8.360 nan 0.000 0.458 221 D N -0.528 119.879 120.400 0.011 0.000 2.350 221 D HA -0.065 4.566 4.640 -0.015 0.000 0.216 221 D C 1.493 177.809 176.300 0.026 0.000 0.968 221 D CA 0.418 54.429 54.000 0.019 0.000 0.894 221 D CB -0.118 40.692 40.800 0.016 0.000 0.909 221 D HN 0.193 nan 8.370 nan 0.000 0.520 222 C N -0.091 119.235 119.300 0.042 0.000 2.551 222 C HA 0.273 4.724 4.460 -0.015 0.000 0.277 222 C C 1.159 176.197 174.990 0.080 0.000 1.349 222 C CA -0.745 58.306 59.018 0.056 0.000 1.750 222 C CB -0.363 27.433 27.740 0.093 0.000 2.058 222 C HN 0.156 nan 8.230 nan 0.000 0.518 223 I N 3.065 123.678 120.570 0.071 0.000 2.598 223 I HA 0.013 4.174 4.170 -0.015 0.000 0.284 223 I C 0.495 176.656 176.117 0.072 0.000 1.140 223 I CA 1.014 62.360 61.300 0.076 0.000 1.420 223 I CB -0.213 37.818 38.000 0.050 0.000 1.387 223 I HN 0.499 nan 8.210 nan 0.000 0.553 224 N N 2.584 121.337 118.700 0.089 0.000 2.753 224 N HA -0.258 4.473 4.740 -0.015 0.000 0.251 224 N C 1.259 176.829 175.510 0.100 0.000 1.097 224 N CA 0.692 53.797 53.050 0.092 0.000 0.786 224 N CB -0.739 37.789 38.487 0.070 0.000 1.137 224 N HN 0.852 nan 8.380 nan 0.000 0.566 225 S N -0.239 115.520 115.700 0.098 0.000 2.419 225 S HA -0.063 4.398 4.470 -0.015 0.000 0.233 225 S C 1.100 175.787 174.600 0.146 0.000 1.016 225 S CA 0.707 58.964 58.200 0.095 0.000 0.974 225 S CB 0.089 63.325 63.200 0.060 0.000 0.786 225 S HN 0.454 nan 8.310 nan 0.000 0.492 226 L N 1.862 123.196 121.223 0.185 0.000 3.066 226 L HA 0.334 4.664 4.340 -0.015 0.000 0.265 226 L C 0.284 177.389 176.870 0.392 0.000 1.232 226 L CA -0.394 54.630 54.840 0.308 0.000 1.031 226 L CB -0.132 42.061 42.059 0.224 0.000 1.379 226 L HN 0.451 nan 8.230 nan 0.000 0.563 227 E N -0.006 120.340 120.200 0.243 0.000 2.392 227 E HA 0.365 4.705 4.350 -0.015 0.000 0.264 227 E C 1.025 177.696 176.600 0.117 0.000 1.024 227 E CA 0.504 57.005 56.400 0.167 0.000 0.903 227 E CB 0.909 30.670 29.700 0.102 0.000 0.963 227 E HN 0.223 nan 8.360 nan 0.000 0.432 228 G N 2.693 111.521 108.800 0.046 0.000 2.349 228 G HA2 -0.264 3.687 3.960 -0.015 0.000 0.213 228 G HA3 -0.264 3.687 3.960 -0.015 0.000 0.213 228 G C -0.099 174.709 174.900 -0.154 0.000 1.044 228 G CA -0.188 44.851 45.100 -0.102 0.000 0.633 228 G HN 0.486 nan 8.290 nan 0.000 0.506 229 F N 2.861 122.857 119.950 0.077 0.000 2.429 229 F HA 0.580 5.097 4.527 -0.017 0.000 0.348 229 F C 1.142 176.945 175.800 0.004 0.000 1.109 229 F CA 0.312 58.364 58.000 0.087 0.000 1.232 229 F CB 1.622 40.756 39.000 0.223 0.000 1.157 229 F HN 0.352 nan 8.300 nan 0.000 0.564 230 S N 1.830 117.598 115.700 0.114 0.000 2.607 230 S HA 0.862 5.323 4.470 -0.015 0.000 0.303 230 S C -0.745 173.699 174.600 -0.260 0.000 1.086 230 S CA -0.825 57.351 58.200 -0.039 0.000 0.995 230 S CB 1.584 64.766 63.200 -0.031 0.000 1.084 230 S HN 0.982 nan 8.310 nan 0.000 0.507 231 C N 0.077 119.201 119.300 -0.294 0.000 3.086 231 C HA 0.965 5.416 4.460 -0.015 0.000 0.311 231 C C -0.145 174.755 174.990 -0.149 0.000 1.260 231 C CA -0.569 58.182 59.018 -0.444 0.000 1.426 231 C CB 0.522 27.790 27.740 -0.787 0.000 1.826 231 C HN 1.350 nan 8.230 nan 0.000 0.474 232 A N 3.341 126.130 122.820 -0.051 0.000 2.324 232 A HA 0.917 5.228 4.320 -0.015 0.000 0.330 232 A C -0.496 177.291 177.584 0.339 0.000 1.165 232 A CA -0.539 51.599 52.037 0.170 0.000 0.813 232 A CB 0.739 19.802 19.000 0.105 0.000 1.197 232 A HN 1.012 nan 8.150 nan 0.000 0.484 233 M N 1.713 121.493 119.600 0.301 0.000 2.550 233 M HA 0.388 4.859 4.480 -0.015 0.000 0.292 233 M C -0.889 175.176 176.300 -0.391 0.000 1.221 233 M CA -0.640 54.687 55.300 0.045 0.000 0.873 233 M CB 2.003 34.664 32.600 0.102 0.000 1.727 233 M HN 0.662 nan 8.290 nan 0.000 0.459 234 L N 1.350 122.270 121.223 -0.505 0.000 2.482 234 L HA 0.264 4.595 4.340 -0.015 0.000 0.242 234 L C 0.853 177.583 176.870 -0.234 0.000 1.210 234 L CA 0.519 55.002 54.840 -0.594 0.000 0.819 234 L CB 0.563 42.345 42.059 -0.462 0.000 1.203 234 L HN 0.714 nan 8.230 nan 0.000 0.495 235 N N -1.619 116.963 118.700 -0.195 0.000 2.515 235 N HA 0.025 4.756 4.740 -0.015 0.000 0.191 235 N C -0.892 174.573 175.510 -0.075 0.000 1.182 235 N CA 0.122 53.125 53.050 -0.078 0.000 0.879 235 N CB -0.094 38.347 38.487 -0.076 0.000 0.984 235 N HN 0.467 nan 8.380 nan 0.000 0.453 236 T N 0.018 114.487 114.554 -0.140 0.000 2.855 236 T HA 0.394 4.735 4.350 -0.015 0.000 0.281 236 T C -0.244 174.278 174.700 -0.296 0.000 1.007 236 T CA -0.636 61.363 62.100 -0.169 0.000 1.009 236 T CB 1.629 70.419 68.868 -0.130 0.000 0.983 236 T HN 0.065 nan 8.240 nan 0.000 0.455 237 S N 1.542 117.076 115.700 -0.276 0.000 3.131 237 S HA -0.152 4.309 4.470 -0.015 0.000 0.767 237 S C 1.215 175.473 174.600 -0.571 0.000 0.744 237 S CA 0.360 58.362 58.200 -0.330 0.000 1.466 237 S CB -0.899 62.140 63.200 -0.269 0.000 1.035 237 S HN 1.177 nan 8.310 nan 0.000 0.730 238 S N 3.058 118.505 115.700 -0.423 0.000 2.461 238 S HA 0.044 4.505 4.470 -0.015 0.000 0.228 238 S C 1.338 175.527 174.600 -0.686 0.000 1.005 238 S CA 0.826 58.729 58.200 -0.494 0.000 0.942 238 S CB -0.137 62.879 63.200 -0.306 0.000 0.776 238 S HN 0.804 nan 8.310 nan 0.000 0.514 239 E N 1.271 121.195 120.200 -0.460 0.000 2.077 239 E HA -0.117 4.224 4.350 -0.015 0.000 0.193 239 E C 2.167 178.472 176.600 -0.492 0.000 0.989 239 E CA 1.168 57.282 56.400 -0.477 0.000 0.800 239 E CB -0.275 29.310 29.700 -0.192 0.000 0.746 239 E HN 0.602 nan 8.360 nan 0.000 0.452 240 S N -0.435 115.037 115.700 -0.379 0.000 2.370 240 S HA -0.224 4.236 4.470 -0.015 0.000 0.226 240 S C 1.670 176.144 174.600 -0.210 0.000 1.033 240 S CA 1.517 59.545 58.200 -0.286 0.000 1.011 240 S CB -0.258 62.765 63.200 -0.295 0.000 0.852 240 S HN 0.397 nan 8.310 nan 0.000 0.457 241 H N -0.655 118.268 119.070 -0.244 0.000 2.293 241 H HA -0.068 4.479 4.556 -0.016 0.000 0.300 241 H C 2.319 177.578 175.328 -0.114 0.000 1.082 241 H CA 1.632 57.572 56.048 -0.180 0.000 1.308 241 H CB -0.232 29.402 29.762 -0.212 0.000 1.375 241 H HN 0.451 nan 8.280 nan 0.000 0.495 242 H N 0.157 119.139 119.070 -0.147 0.000 2.387 242 H HA -0.127 4.419 4.556 -0.016 0.000 0.299 242 H C 2.357 177.559 175.328 -0.210 0.000 1.099 242 H CA 1.231 57.122 56.048 -0.262 0.000 1.315 242 H CB -0.546 28.835 29.762 -0.634 0.000 1.380 242 H HN 0.262 nan 8.280 nan 0.000 0.513 243 L N 0.094 121.209 121.223 -0.180 0.000 2.027 243 L HA -0.104 4.227 4.340 -0.015 0.000 0.206 243 L C 1.966 178.923 176.870 0.145 0.000 1.074 243 L CA 1.228 56.102 54.840 0.057 0.000 0.745 243 L CB -0.605 41.461 42.059 0.012 0.000 0.898 243 L HN 0.047 nan 8.230 nan 0.000 0.433 244 L N -0.214 121.075 121.223 0.110 0.000 2.201 244 L HA -0.147 4.184 4.340 -0.015 0.000 0.212 244 L C 2.463 179.421 176.870 0.145 0.000 1.105 244 L CA 1.495 56.424 54.840 0.147 0.000 0.775 244 L CB -0.786 41.355 42.059 0.137 0.000 0.913 244 L HN 0.364 nan 8.230 nan 0.000 0.440 245 E N -0.637 119.643 120.200 0.133 0.000 2.106 245 E HA -0.177 4.163 4.350 -0.015 0.000 0.192 245 E C 2.265 178.946 176.600 0.134 0.000 0.984 245 E CA 0.846 57.321 56.400 0.126 0.000 0.806 245 E CB -0.136 29.641 29.700 0.128 0.000 0.750 245 E HN 0.428 nan 8.360 nan 0.000 0.458 246 L N 0.586 121.908 121.223 0.165 0.000 2.201 246 L HA -0.133 4.197 4.340 -0.015 0.000 0.212 246 L C 2.101 179.065 176.870 0.157 0.000 1.105 246 L CA 0.560 55.501 54.840 0.167 0.000 0.775 246 L CB -0.125 42.066 42.059 0.220 0.000 0.913 246 L HN 0.182 nan 8.230 nan 0.000 0.440 247 L N -0.566 120.762 121.223 0.175 0.000 2.465 247 L HA 0.036 4.367 4.340 -0.015 0.000 0.224 247 L C 1.520 178.483 176.870 0.154 0.000 1.145 247 L CA 0.735 55.675 54.840 0.168 0.000 0.834 247 L CB -0.450 41.723 42.059 0.190 0.000 0.944 247 L HN 0.482 nan 8.230 nan 0.000 0.451 248 G N 0.030 108.915 108.800 0.141 0.000 2.141 248 G HA2 -0.242 3.708 3.960 -0.015 0.000 0.231 248 G HA3 -0.242 3.708 3.960 -0.015 0.000 0.231 248 G C 0.128 175.111 174.900 0.140 0.000 0.984 248 G CA -0.413 44.764 45.100 0.128 0.000 0.660 248 G HN 0.178 nan 8.290 nan 0.000 0.525 249 L N 1.358 122.671 121.223 0.150 0.000 2.397 249 L HA 0.485 4.815 4.340 -0.015 0.000 0.271 249 L C 0.959 177.877 176.870 0.079 0.000 1.148 249 L CA -0.807 54.115 54.840 0.137 0.000 0.825 249 L CB 0.536 42.679 42.059 0.141 0.000 1.117 249 L HN 0.024 nan 8.230 nan 0.000 0.456 250 R N 4.225 124.756 120.500 0.052 0.000 2.265 250 R HA 0.473 4.804 4.340 -0.015 0.000 0.314 250 R C -0.614 175.679 176.300 -0.011 0.000 1.053 250 R CA -0.296 55.815 56.100 0.018 0.000 0.931 250 R CB 0.645 30.951 30.300 0.010 0.000 1.024 250 R HN 0.511 nan 8.270 nan 0.000 0.457 251 I N 1.370 121.929 120.570 -0.018 0.000 2.377 251 I HA 0.198 4.359 4.170 -0.015 0.000 0.293 251 I C 0.175 176.263 176.117 -0.048 0.000 0.987 251 I CA -0.345 60.932 61.300 -0.038 0.000 1.185 251 I CB 1.871 39.839 38.000 -0.053 0.000 1.341 251 I HN 0.355 nan 8.210 nan 0.000 0.455 252 S N 3.260 118.948 115.700 -0.020 0.000 2.509 252 S HA 0.585 5.046 4.470 -0.015 0.000 0.297 252 S C -0.060 174.574 174.600 0.057 0.000 1.118 252 S CA -0.722 57.484 58.200 0.010 0.000 1.074 252 S CB 1.660 64.878 63.200 0.030 0.000 1.038 252 S HN 0.726 nan 8.310 nan 0.000 0.498 253 T N 0.628 115.203 114.554 0.035 0.000 2.855 253 T HA 0.806 5.147 4.350 -0.015 0.000 0.281 253 T C -0.636 174.161 174.700 0.162 0.000 1.007 253 T CA -0.805 61.318 62.100 0.038 0.000 1.009 253 T CB 0.536 69.354 68.868 -0.084 0.000 0.983 253 T HN 0.525 nan 8.240 nan 0.000 0.455 254 F N 0.897 120.837 119.950 -0.016 0.000 2.601 254 F HA 0.603 5.120 4.527 -0.016 0.000 0.309 254 F C 0.765 176.559 175.800 -0.010 0.000 1.089 254 F CA -1.462 56.528 58.000 -0.017 0.000 0.940 254 F CB 2.035 41.022 39.000 -0.022 0.000 1.273 254 F HN 0.632 nan 8.300 nan 0.000 0.450 255 M N 1.747 121.391 119.600 0.073 0.000 2.216 255 M HA 0.123 4.593 4.480 -0.015 0.000 0.264 255 M C 0.295 176.603 176.300 0.012 0.000 1.080 255 M CA 1.422 56.714 55.300 -0.013 0.000 1.153 255 M CB 0.144 32.755 32.600 0.019 0.000 1.356 255 M HN 0.798 nan 8.290 nan 0.000 0.432 256 S N -0.620 115.173 115.700 0.154 0.000 2.600 256 S HA 0.307 4.768 4.470 -0.015 0.000 0.300 256 S C 0.721 175.481 174.600 0.266 0.000 1.087 256 S CA -1.034 57.250 58.200 0.140 0.000 0.965 256 S CB 1.303 64.548 63.200 0.075 0.000 1.089 256 S HN 0.340 nan 8.310 nan 0.000 0.496 257 L N 1.734 123.056 121.223 0.166 0.000 2.127 257 L HA 0.004 4.335 4.340 -0.015 0.000 0.211 257 L C 2.263 179.145 176.870 0.020 0.000 1.089 257 L CA 2.244 57.152 54.840 0.114 0.000 0.757 257 L CB -1.526 40.536 42.059 0.004 0.000 0.899 257 L HN 1.068 nan 8.230 nan 0.000 0.434 258 G N -1.264 107.551 108.800 0.024 0.000 2.990 258 G HA2 -0.139 3.812 3.960 -0.015 0.000 0.206 258 G HA3 -0.139 3.812 3.960 -0.015 0.000 0.206 258 G C 0.657 175.553 174.900 -0.007 0.000 1.169 258 G CA 0.019 45.119 45.100 -0.000 0.000 0.819 258 G HN 0.346 nan 8.290 nan 0.000 0.517 259 D N 0.223 120.624 120.400 0.001 0.000 2.368 259 D HA 0.136 4.766 4.640 -0.015 0.000 0.218 259 D C 0.622 176.832 176.300 -0.151 0.000 1.112 259 D CA -0.158 53.832 54.000 -0.017 0.000 0.834 259 D CB 0.595 41.451 40.800 0.093 0.000 0.953 259 D HN 0.301 nan 8.370 nan 0.000 0.505 260 I N 1.756 122.199 120.570 -0.212 0.000 2.256 260 I HA 0.089 4.250 4.170 -0.015 0.000 0.294 260 I C 0.251 176.281 176.117 -0.144 0.000 1.127 260 I CA -0.322 60.813 61.300 -0.276 0.000 1.247 260 I CB 0.365 38.172 38.000 -0.322 0.000 1.460 260 I HN -0.340 nan 8.210 nan 0.000 0.511 264 L N 2.145 123.332 121.223 -0.060 0.000 2.027 264 L HA 0.055 4.386 4.340 -0.015 0.000 0.206 264 L C 2.069 178.894 176.870 -0.075 0.000 1.074 264 L CA 1.677 56.468 54.840 -0.082 0.000 0.745 264 L CB -0.280 41.696 42.059 -0.139 0.000 0.898 264 L HN 0.195 nan 8.230 nan 0.000 0.433 265 I N -1.156 119.373 120.570 -0.068 0.000 2.264 265 I HA -0.251 3.910 4.170 -0.015 0.000 0.248 265 I C 1.820 177.926 176.117 -0.018 0.000 1.111 265 I CA 0.778 62.054 61.300 -0.039 0.000 1.382 265 I CB -0.558 37.427 38.000 -0.026 0.000 1.060 265 I HN 0.241 nan 8.210 nan 0.000 0.418 269 D N 0.861 121.289 120.400 0.046 0.000 2.201 269 D HA 0.187 4.817 4.640 -0.015 0.000 0.209 269 D C 0.575 177.090 176.300 0.358 0.000 0.961 269 D CA 1.332 55.469 54.000 0.228 0.000 0.861 269 D CB 0.475 41.537 40.800 0.437 0.000 0.997 269 D HN 0.550 nan 8.370 nan 0.000 0.486 270 F N -1.321 118.740 119.950 0.185 0.000 2.686 270 F HA 0.567 5.086 4.527 -0.013 0.000 0.311 270 F C -1.297 174.555 175.800 0.086 0.000 1.128 270 F CA -1.372 56.726 58.000 0.164 0.000 0.946 270 F CB 1.166 40.302 39.000 0.227 0.000 1.336 270 F HN -0.418 nan 8.300 nan 0.000 0.457 271 V N 2.234 122.302 119.914 0.257 0.000 2.513 271 V HA 0.599 4.710 4.120 -0.015 0.000 0.299 271 V C -0.690 175.542 176.094 0.229 0.000 1.035 271 V CA -0.888 61.518 62.300 0.177 0.000 0.889 271 V CB 1.713 33.624 31.823 0.146 0.000 0.988 271 V HN 0.728 nan 8.190 nan 0.000 0.440 272 V N 6.611 126.653 119.914 0.213 0.000 2.347 272 V HA 0.464 4.575 4.120 -0.015 0.000 0.280 272 V C -0.091 176.078 176.094 0.126 0.000 1.021 272 V CA -0.325 62.074 62.300 0.165 0.000 0.847 272 V CB 1.264 33.181 31.823 0.156 0.000 0.990 272 V HN 0.601 nan 8.190 nan 0.000 0.444 273 L N 4.217 125.506 121.223 0.110 0.000 2.334 273 L HA 0.531 4.862 4.340 -0.015 0.000 0.272 273 L C 0.458 177.348 176.870 0.034 0.000 1.020 273 L CA -0.545 54.352 54.840 0.094 0.000 0.812 273 L CB 1.623 43.797 42.059 0.191 0.000 1.264 273 L HN 0.592 nan 8.230 nan 0.000 0.439 274 N N 0.281 118.982 118.700 0.002 0.000 2.399 274 N HA 0.075 4.806 4.740 -0.015 0.000 0.250 274 N C 0.459 175.993 175.510 0.039 0.000 1.272 274 N CA -0.301 52.741 53.050 -0.013 0.000 0.928 274 N CB 0.556 39.018 38.487 -0.041 0.000 1.158 274 N HN 0.566 nan 8.380 nan 0.000 0.463 275 N N 0.363 119.073 118.700 0.017 0.000 2.223 275 N HA -0.189 4.541 4.740 -0.015 0.000 0.185 275 N C 1.453 177.022 175.510 0.098 0.000 1.016 275 N CA 0.806 53.885 53.050 0.049 0.000 0.863 275 N CB -0.027 38.467 38.487 0.012 0.000 0.983 275 N HN 0.518 nan 8.380 nan 0.000 0.429 276 A N 0.664 123.519 122.820 0.058 0.000 1.897 276 A HA -0.024 4.287 4.320 -0.015 0.000 0.215 276 A C 2.232 179.855 177.584 0.065 0.000 1.181 276 A CA 0.809 52.878 52.037 0.053 0.000 0.620 276 A CB -0.626 18.386 19.000 0.021 0.000 0.821 276 A HN 0.182 nan 8.150 nan 0.000 0.443 277 V N -1.537 118.409 119.914 0.053 0.000 3.217 277 V HA -0.095 4.015 4.120 -0.015 0.000 0.264 277 V C 1.921 178.051 176.094 0.060 0.000 1.135 277 V CA 1.597 63.910 62.300 0.020 0.000 1.142 277 V CB -0.623 31.184 31.823 -0.026 0.000 0.754 277 V HN 0.674 nan 8.190 nan 0.000 0.484 278 Y N 0.634 120.963 120.300 0.047 0.000 2.231 278 Y HA -0.045 4.495 4.550 -0.017 0.000 0.294 278 Y C 2.170 178.190 175.900 0.199 0.000 1.120 278 Y CA 1.997 60.197 58.100 0.167 0.000 1.141 278 Y CB 0.077 38.614 38.460 0.128 0.000 1.022 278 Y HN 0.358 nan 8.280 nan 0.000 0.523 279 D N -0.758 119.805 120.400 0.272 0.000 2.117 279 D HA -0.149 4.482 4.640 -0.015 0.000 0.198 279 D C 2.267 178.625 176.300 0.096 0.000 0.982 279 D CA 1.931 56.038 54.000 0.179 0.000 0.828 279 D CB -0.262 40.630 40.800 0.154 0.000 0.967 279 D HN 0.425 nan 8.370 nan 0.000 0.464 280 S N -0.873 114.880 115.700 0.089 0.000 2.492 280 S HA 0.095 4.555 4.470 -0.015 0.000 0.218 280 S C 1.009 175.655 174.600 0.077 0.000 1.016 280 S CA -0.232 58.007 58.200 0.065 0.000 0.916 280 S CB 0.404 63.633 63.200 0.047 0.000 0.791 280 S HN -0.080 nan 8.310 nan 0.000 0.513 284 S N 0.702 116.464 115.700 0.104 0.000 2.603 284 S HA 0.201 4.662 4.470 -0.015 0.000 0.220 284 S C 0.554 175.172 174.600 0.030 0.000 0.967 284 S CA -0.073 58.154 58.200 0.044 0.000 0.920 284 S CB -0.646 62.550 63.200 -0.008 0.000 0.773 284 S HN 0.171 nan 8.310 nan 0.000 0.529 285 F N 4.195 124.143 119.950 -0.004 0.000 2.607 285 F HA 0.259 4.778 4.527 -0.013 0.000 0.374 285 F C -1.714 174.088 175.800 0.003 0.000 1.104 285 F CA -1.712 56.287 58.000 -0.002 0.000 1.296 285 F CB 0.131 39.121 39.000 -0.017 0.000 1.085 285 F HN 0.100 nan 8.300 nan 0.000 0.584 286 P HA 0.074 nan 4.420 nan 0.000 0.276 286 P C -0.141 177.243 177.300 0.140 0.000 1.253 286 P CA -0.011 63.149 63.100 0.100 0.000 0.766 286 P CB 0.912 32.636 31.700 0.039 0.000 0.845 287 E N 2.648 122.906 120.200 0.097 0.000 2.058 287 E HA -0.148 4.193 4.350 -0.015 0.000 0.194 287 E C 2.130 178.781 176.600 0.085 0.000 0.997 287 E CA 1.759 58.211 56.400 0.086 0.000 0.801 287 E CB -0.455 29.279 29.700 0.057 0.000 0.746 287 E HN 0.672 nan 8.360 nan 0.000 0.450 288 G N 0.392 109.236 108.800 0.073 0.000 2.551 288 G HA2 0.000 3.951 3.960 -0.015 0.000 0.216 288 G HA3 0.000 3.951 3.960 -0.015 0.000 0.216 288 G C 0.644 175.606 174.900 0.103 0.000 1.137 288 G CA -0.175 44.966 45.100 0.068 0.000 0.798 288 G HN 0.120 nan 8.290 nan 0.000 0.536 289 I N 0.123 120.775 120.570 0.137 0.000 2.493 289 I HA 0.491 4.651 4.170 -0.015 0.000 0.298 289 I C -0.793 175.504 176.117 0.299 0.000 0.998 289 I CA -1.490 59.927 61.300 0.194 0.000 1.137 289 I CB 1.960 40.047 38.000 0.145 0.000 1.310 289 I HN -0.029 nan 8.210 nan 0.000 0.445 290 F N 7.475 127.529 119.950 0.172 0.000 2.578 290 F HA 0.181 4.702 4.527 -0.010 0.000 0.381 290 F C -0.445 175.518 175.800 0.271 0.000 1.069 290 F CA -0.578 57.537 58.000 0.191 0.000 1.231 290 F CB -0.023 39.071 39.000 0.156 0.000 1.086 290 F HN 0.315 nan 8.300 nan 0.000 0.564 291 C N 8.040 127.321 119.300 -0.030 0.000 2.408 291 C HA 0.812 5.263 4.460 -0.015 0.000 0.321 291 C C -0.684 174.233 174.990 -0.122 0.000 1.245 291 C CA -0.736 58.298 59.018 0.026 0.000 1.523 291 C CB 0.297 28.291 27.740 0.424 0.000 2.178 291 C HN 0.764 nan 8.230 nan 0.000 0.488 292 L N 1.430 122.559 121.223 -0.158 0.000 2.600 292 L HA 0.890 5.220 4.340 -0.015 0.000 0.257 292 L C 0.055 176.808 176.870 -0.195 0.000 1.048 292 L CA -0.659 54.041 54.840 -0.232 0.000 0.869 292 L CB 0.306 42.096 42.059 -0.449 0.000 1.482 292 L HN 0.645 nan 8.230 nan 0.000 0.408 293 T N -2.208 112.133 114.554 -0.356 0.000 2.862 293 T HA 0.529 4.870 4.350 -0.015 0.000 0.276 293 T C 1.282 175.914 174.700 -0.113 0.000 0.974 293 T CA -0.660 61.300 62.100 -0.233 0.000 0.966 293 T CB 0.740 69.416 68.868 -0.321 0.000 1.072 293 T HN 0.523 nan 8.240 nan 0.000 0.538 294 I N 0.461 120.992 120.570 -0.065 0.000 2.226 294 I HA -0.111 4.050 4.170 -0.015 0.000 0.245 294 I C 2.442 178.567 176.117 0.014 0.000 1.100 294 I CA 1.446 62.738 61.300 -0.013 0.000 1.374 294 I CB -1.521 36.452 38.000 -0.044 0.000 1.057 294 I HN 0.698 nan 8.210 nan 0.000 0.413 295 E N 1.073 121.251 120.200 -0.036 0.000 2.058 295 E HA -0.234 4.107 4.350 -0.015 0.000 0.194 295 E C 2.260 178.882 176.600 0.038 0.000 0.997 295 E CA 1.352 57.749 56.400 -0.004 0.000 0.801 295 E CB -0.330 29.340 29.700 -0.051 0.000 0.746 295 E HN 0.540 nan 8.360 nan 0.000 0.450 296 Q N -0.351 119.424 119.800 -0.042 0.000 2.079 296 Q HA -0.106 4.224 4.340 -0.015 0.000 0.200 296 Q C 2.186 178.181 176.000 -0.008 0.000 0.974 296 Q CA 0.869 56.646 55.803 -0.043 0.000 0.840 296 Q CB -0.163 28.505 28.738 -0.117 0.000 0.898 296 Q HN 0.185 nan 8.270 nan 0.000 0.430 297 L N 0.241 121.462 121.223 -0.004 0.000 2.046 297 L HA -0.093 4.238 4.340 -0.015 0.000 0.208 297 L C 1.058 177.979 176.870 0.085 0.000 1.077 297 L CA 1.383 56.230 54.840 0.012 0.000 0.747 297 L CB -0.504 41.581 42.059 0.043 0.000 0.896 297 L HN 0.300 nan 8.230 nan 0.000 0.432 301 I N 2.064 122.495 120.570 -0.232 0.000 2.264 301 I HA -0.224 3.937 4.170 -0.015 0.000 0.248 301 I C 2.571 178.464 176.117 -0.373 0.000 1.111 301 I CA 2.072 63.190 61.300 -0.303 0.000 1.382 301 I CB -0.721 37.044 38.000 -0.391 0.000 1.060 301 I HN 0.270 nan 8.210 nan 0.000 0.418 302 I N 0.201 120.482 120.570 -0.481 0.000 2.264 302 I HA -0.219 3.941 4.170 -0.015 0.000 0.248 302 I C 1.266 177.267 176.117 -0.194 0.000 1.111 302 I CA 0.848 61.928 61.300 -0.368 0.000 1.382 302 I CB -0.262 37.529 38.000 -0.347 0.000 1.060 302 I HN 0.201 nan 8.210 nan 0.000 0.418 303 E N 1.028 121.133 120.200 -0.159 0.000 2.409 303 E HA 0.027 4.368 4.350 -0.015 0.000 0.257 303 E C 1.122 177.674 176.600 -0.081 0.000 1.150 303 E CA 0.003 56.343 56.400 -0.100 0.000 0.942 303 E CB 0.391 30.039 29.700 -0.087 0.000 0.979 303 E HN 0.282 nan 8.360 nan 0.000 0.447 304 R N 1.040 121.507 120.500 -0.055 0.000 2.153 304 R HA -0.058 4.273 4.340 -0.015 0.000 0.218 304 R C 0.512 176.793 176.300 -0.031 0.000 1.072 304 R CA 0.745 56.823 56.100 -0.038 0.000 0.990 304 R CB -0.148 30.137 30.300 -0.026 0.000 0.889 304 R HN 0.365 nan 8.270 nan 0.000 0.452 305 N N 0.060 118.738 118.700 -0.037 0.000 2.699 305 N HA 0.107 4.838 4.740 -0.015 0.000 0.317 305 N C 0.053 175.539 175.510 -0.040 0.000 1.661 305 N CA -0.256 52.777 53.050 -0.027 0.000 0.979 305 N CB 1.017 39.490 38.487 -0.023 0.000 1.329 305 N HN -0.205 nan 8.380 nan 0.000 0.497 306 S N 0.900 116.570 115.700 -0.049 0.000 2.370 306 S HA -0.099 4.362 4.470 -0.015 0.000 0.226 306 S C 1.814 176.364 174.600 -0.083 0.000 1.033 306 S CA 0.882 59.035 58.200 -0.077 0.000 1.011 306 S CB 0.027 63.179 63.200 -0.080 0.000 0.852 306 S HN 0.481 nan 8.310 nan 0.000 0.457 307 R N 0.864 121.354 120.500 -0.016 0.000 2.070 307 R HA -0.064 4.267 4.340 -0.015 0.000 0.233 307 R C 2.540 178.869 176.300 0.048 0.000 1.137 307 R CA 1.406 57.537 56.100 0.051 0.000 0.945 307 R CB -0.286 30.117 30.300 0.173 0.000 0.845 307 R HN 0.481 nan 8.270 nan 0.000 0.430 308 E N 0.826 121.047 120.200 0.036 0.000 2.072 308 E HA -0.175 4.165 4.350 -0.015 0.000 0.191 308 E C 2.092 178.676 176.600 -0.025 0.000 0.985 308 E CA 0.695 57.112 56.400 0.029 0.000 0.801 308 E CB 0.012 29.723 29.700 0.019 0.000 0.750 308 E HN 0.190 nan 8.360 nan 0.000 0.452 309 L N 0.791 121.977 121.223 -0.061 0.000 2.079 309 L HA -0.211 4.120 4.340 -0.015 0.000 0.210 309 L C 2.294 179.065 176.870 -0.166 0.000 1.081 309 L CA 1.143 55.923 54.840 -0.100 0.000 0.752 309 L CB -0.099 41.902 42.059 -0.096 0.000 0.896 309 L HN 0.220 nan 8.230 nan 0.000 0.433 310 I N -1.689 118.762 120.570 -0.198 0.000 2.233 310 I HA -0.176 3.984 4.170 -0.015 0.000 0.243 310 I C 1.622 177.623 176.117 -0.193 0.000 1.093 310 I CA 0.179 61.303 61.300 -0.294 0.000 1.380 310 I CB -0.140 37.572 38.000 -0.480 0.000 1.067 310 I HN 0.097 nan 8.210 nan 0.000 0.413 314 I N 2.539 122.997 120.570 -0.188 0.000 2.179 314 I HA -0.193 3.968 4.170 -0.015 0.000 0.242 314 I C 2.282 178.387 176.117 -0.020 0.000 1.088 314 I CA 2.344 63.633 61.300 -0.019 0.000 1.357 314 I CB -1.396 36.672 38.000 0.113 0.000 1.051 314 I HN 0.419 nan 8.210 nan 0.000 0.409 315 E N 1.303 121.494 120.200 -0.015 0.000 2.106 315 E HA -0.261 4.079 4.350 -0.015 0.000 0.192 315 E C 2.335 178.971 176.600 0.061 0.000 0.984 315 E CA 1.063 57.453 56.400 -0.016 0.000 0.806 315 E CB -0.579 29.154 29.700 0.056 0.000 0.750 315 E HN 0.375 nan 8.360 nan 0.000 0.458 316 R N 0.443 120.986 120.500 0.071 0.000 2.127 316 R HA -0.033 4.298 4.340 -0.015 0.000 0.238 316 R C 1.042 177.413 176.300 0.119 0.000 1.134 316 R CA 0.650 56.817 56.100 0.112 0.000 0.975 316 R CB -0.151 30.146 30.300 -0.005 0.000 0.865 316 R HN 0.233 nan 8.270 nan 0.000 0.447 320 A N 0.000 122.918 122.820 0.163 0.000 2.254 320 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 320 A CA 0.000 52.094 52.037 0.095 0.000 0.836 320 A CB 0.000 19.045 19.000 0.075 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486