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 1jwm_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.519 176.600 -0.135 0.000 1.382 3 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 3 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 4 E N -0.749 119.331 120.200 -0.200 0.000 3.001 4 E HA 0.153 4.502 4.350 -0.002 0.000 0.211 4 E C -0.544 175.612 176.600 -0.740 0.000 1.026 4 E CA -0.126 56.008 56.400 -0.443 0.000 1.614 4 E CB 0.907 30.356 29.700 -0.418 0.000 1.672 4 E HN 0.333 nan 8.360 nan 0.000 0.869 5 H N -0.529 118.497 119.070 -0.074 0.000 3.012 5 H HA 0.476 5.031 4.556 -0.002 0.000 0.367 5 H C -1.090 174.153 175.328 -0.141 0.000 1.211 5 H CA -0.583 55.362 56.048 -0.171 0.000 1.139 5 H CB 2.051 31.752 29.762 -0.102 0.000 1.838 5 H HN -0.161 nan 8.280 nan 0.000 0.550 6 V N 2.882 122.745 119.914 -0.086 0.000 2.623 6 V HA 0.294 4.412 4.120 -0.002 0.000 0.304 6 V C -0.536 175.538 176.094 -0.034 0.000 1.054 6 V CA -0.643 61.629 62.300 -0.047 0.000 0.882 6 V CB 2.058 33.843 31.823 -0.064 0.000 1.002 6 V HN 0.426 nan 8.190 nan 0.000 0.424 7 I N 5.982 126.587 120.570 0.059 0.000 2.355 7 I HA 0.487 4.656 4.170 -0.002 0.000 0.288 7 I C -0.416 175.710 176.117 0.015 0.000 0.999 7 I CA -0.239 61.138 61.300 0.128 0.000 1.163 7 I CB 1.397 39.542 38.000 0.242 0.000 1.316 7 I HN 0.339 nan 8.210 nan 0.000 0.454 8 I N 5.770 126.301 120.570 -0.066 0.000 2.404 8 I HA 0.331 4.500 4.170 -0.002 0.000 0.293 8 I C 0.120 175.941 176.117 -0.494 0.000 0.992 8 I CA -0.619 60.557 61.300 -0.206 0.000 1.149 8 I CB 1.514 39.424 38.000 -0.151 0.000 1.315 8 I HN 0.570 nan 8.210 nan 0.000 0.446 9 Q N 4.949 124.348 119.800 -0.668 0.000 2.563 9 Q HA 0.596 4.935 4.340 -0.002 0.000 0.232 9 Q C -0.886 174.721 176.000 -0.655 0.000 1.106 9 Q CA -0.512 54.626 55.803 -1.108 0.000 0.913 9 Q CB 0.977 29.024 28.738 -1.151 0.000 1.175 9 Q HN 0.796 nan 8.270 nan 0.000 0.540 10 A N 4.257 126.754 122.820 -0.538 0.000 2.290 10 A HA 0.582 4.901 4.320 -0.002 0.000 0.310 10 A C -0.718 176.677 177.584 -0.316 0.000 1.202 10 A CA -0.445 51.411 52.037 -0.302 0.000 0.837 10 A CB 0.593 19.509 19.000 -0.140 0.000 1.139 10 A HN 0.827 nan 8.150 nan 0.000 0.509 11 E N 0.752 120.851 120.200 -0.169 0.000 2.413 11 E HA 0.785 5.133 4.350 -0.002 0.000 0.277 11 E C -1.192 175.474 176.600 0.110 0.000 0.958 11 E CA -0.745 55.585 56.400 -0.117 0.000 0.779 11 E CB 1.903 31.537 29.700 -0.110 0.000 1.278 11 E HN 0.902 nan 8.360 nan 0.000 0.456 12 F N -0.901 119.115 119.950 0.111 0.000 2.719 12 F HA 0.673 5.198 4.527 -0.003 0.000 0.309 12 F C -2.253 173.653 175.800 0.177 0.000 1.138 12 F CA -1.287 56.789 58.000 0.128 0.000 0.943 12 F CB 1.099 40.171 39.000 0.120 0.000 1.304 12 F HN 0.567 nan 8.300 nan 0.000 0.445 13 Y N 2.619 123.190 120.300 0.451 0.000 2.462 13 Y HA 0.808 5.356 4.550 -0.002 0.000 0.346 13 Y C -2.040 174.031 175.900 0.285 0.000 0.976 13 Y CA -1.500 56.792 58.100 0.321 0.000 1.044 13 Y CB 2.077 40.635 38.460 0.164 0.000 1.230 13 Y HN 0.956 nan 8.280 nan 0.000 0.455 14 L N 6.136 127.098 121.223 -0.436 0.000 2.438 14 L HA 0.573 4.912 4.340 -0.002 0.000 0.270 14 L C -1.924 174.740 176.870 -0.343 0.000 0.972 14 L CA -0.369 54.317 54.840 -0.258 0.000 0.831 14 L CB 1.668 43.610 42.059 -0.195 0.000 1.273 14 L HN 0.693 nan 8.230 nan 0.000 0.405 15 N N 4.844 123.479 118.700 -0.107 0.000 2.430 15 N HA 0.610 5.348 4.740 -0.002 0.000 0.298 15 N C -2.144 173.342 175.510 -0.039 0.000 1.130 15 N CA -1.255 51.779 53.050 -0.027 0.000 0.894 15 N CB 2.053 40.597 38.487 0.095 0.000 1.209 15 N HN 0.517 nan 8.380 nan 0.000 0.503 16 P HA 0.227 nan 4.420 nan 0.000 0.262 16 P C -0.491 176.807 177.300 -0.004 0.000 1.304 16 P CA 0.171 63.268 63.100 -0.005 0.000 0.859 16 P CB 0.457 32.151 31.700 -0.010 0.000 1.310 17 D N 0.595 120.985 120.400 -0.016 0.000 2.263 17 D HA -0.124 4.514 4.640 -0.002 0.000 0.208 17 D C 0.533 176.818 176.300 -0.025 0.000 0.971 17 D CA 0.680 54.686 54.000 0.010 0.000 0.867 17 D CB -0.431 40.391 40.800 0.036 0.000 0.929 17 D HN 0.131 nan 8.370 nan 0.000 0.492 18 Q N -0.459 119.274 119.800 -0.111 0.000 2.452 18 Q HA -0.179 4.160 4.340 -0.002 0.000 0.318 18 Q C -0.889 175.044 176.000 -0.112 0.000 1.386 18 Q CA 0.498 56.230 55.803 -0.118 0.000 0.872 18 Q CB -1.504 27.288 28.738 0.090 0.000 1.151 18 Q HN 0.433 nan 8.270 nan 0.000 0.417 19 S N -1.788 113.776 115.700 -0.226 0.000 2.600 19 S HA 0.955 5.424 4.470 -0.002 0.000 0.300 19 S C 0.181 174.755 174.600 -0.042 0.000 1.087 19 S CA -0.216 57.961 58.200 -0.038 0.000 0.965 19 S CB 2.718 65.958 63.200 0.067 0.000 1.089 19 S HN 0.470 nan 8.310 nan 0.000 0.496 20 G N -0.349 108.477 108.800 0.043 0.000 2.692 20 G HA2 0.620 4.579 3.960 -0.002 0.000 0.291 20 G HA3 0.620 4.579 3.960 -0.002 0.000 0.291 20 G C -1.971 172.707 174.900 -0.370 0.000 1.423 20 G CA -0.716 44.336 45.100 -0.080 0.000 0.843 20 G HN 0.867 nan 8.290 nan 0.000 0.486 21 E N -0.906 118.815 120.200 -0.797 0.000 2.383 21 E HA 0.669 5.018 4.350 -0.002 0.000 0.275 21 E C -2.214 174.238 176.600 -0.246 0.000 0.918 21 E CA -0.848 55.201 56.400 -0.585 0.000 0.764 21 E CB 2.667 31.796 29.700 -0.952 0.000 1.252 21 E HN 0.357 nan 8.360 nan 0.000 0.449 22 F N 4.800 124.652 119.950 -0.165 0.000 2.653 22 F HA 0.497 5.023 4.527 -0.003 0.000 0.327 22 F C -1.623 174.143 175.800 -0.058 0.000 1.195 22 F CA -0.378 57.577 58.000 -0.074 0.000 0.993 22 F CB 1.188 40.204 39.000 0.027 0.000 1.259 22 F HN 0.556 nan 8.300 nan 0.000 0.478 23 M N 4.203 123.525 119.600 -0.463 0.000 2.682 23 M HA 0.673 5.152 4.480 -0.002 0.000 0.272 23 M C -2.314 173.625 176.300 -0.603 0.000 1.232 23 M CA -0.515 54.556 55.300 -0.380 0.000 0.849 23 M CB 2.051 34.566 32.600 -0.142 0.000 1.695 23 M HN 0.256 nan 8.290 nan 0.000 0.481 24 F N 0.588 120.009 119.950 -0.880 0.000 2.523 24 F HA 0.791 5.317 4.527 -0.002 0.000 0.329 24 F C -0.486 175.121 175.800 -0.321 0.000 1.061 24 F CA -0.081 57.544 58.000 -0.624 0.000 0.967 24 F CB 1.597 40.149 39.000 -0.747 0.000 1.218 24 F HN 0.737 nan 8.300 nan 0.000 0.480 25 D N 1.719 122.122 120.400 0.004 0.000 2.990 25 D HA 0.180 4.818 4.640 -0.002 0.000 0.227 25 D C -2.015 174.384 176.300 0.166 0.000 1.249 25 D CA -0.230 53.813 54.000 0.073 0.000 0.891 25 D CB 1.710 42.514 40.800 0.006 0.000 1.647 25 D HN 0.296 nan 8.370 nan 0.000 0.530 26 F N 3.091 123.069 119.950 0.046 0.000 2.426 26 F HA 0.274 4.800 4.527 -0.002 0.000 0.348 26 F C 0.087 175.927 175.800 0.066 0.000 1.124 26 F CA -0.593 57.434 58.000 0.045 0.000 1.008 26 F CB 0.794 39.799 39.000 0.008 0.000 1.139 26 F HN 0.256 nan 8.300 nan 0.000 0.452 27 D N 5.022 125.120 120.400 -0.504 0.000 2.745 27 D HA -0.195 4.444 4.640 -0.002 0.000 0.225 27 D C 1.315 177.579 176.300 -0.059 0.000 1.212 27 D CA 1.763 55.575 54.000 -0.314 0.000 0.632 27 D CB -0.925 39.619 40.800 -0.426 0.000 0.994 27 D HN 1.179 nan 8.370 nan 0.000 0.407 28 G N -0.430 108.374 108.800 0.006 0.000 2.225 28 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.254 28 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.254 28 G C -0.088 174.901 174.900 0.148 0.000 0.988 28 G CA 0.369 45.521 45.100 0.086 0.000 0.625 28 G HN 0.496 nan 8.290 nan 0.000 0.527 29 D N 0.687 121.186 120.400 0.166 0.000 2.256 29 D HA 0.397 5.036 4.640 -0.002 0.000 0.246 29 D C 0.110 176.541 176.300 0.217 0.000 1.042 29 D CA -0.415 53.707 54.000 0.204 0.000 0.841 29 D CB 1.571 42.512 40.800 0.234 0.000 1.223 29 D HN 0.445 nan 8.370 nan 0.000 0.470 30 E N 2.425 122.750 120.200 0.208 0.000 2.366 30 E HA 0.034 4.383 4.350 -0.002 0.000 0.266 30 E C 0.604 177.364 176.600 0.266 0.000 1.015 30 E CA -0.146 56.372 56.400 0.196 0.000 0.906 30 E CB 0.618 30.438 29.700 0.200 0.000 0.979 30 E HN 0.439 nan 8.360 nan 0.000 0.443 31 I N 4.878 125.568 120.570 0.199 0.000 2.339 31 I HA 0.037 4.205 4.170 -0.002 0.000 0.245 31 I C 0.470 176.869 176.117 0.470 0.000 1.096 31 I CA 0.580 62.052 61.300 0.287 0.000 1.408 31 I CB 0.019 38.139 38.000 0.200 0.000 1.092 31 I HN 0.511 nan 8.210 nan 0.000 0.423 32 F N -0.397 119.624 119.950 0.119 0.000 2.807 32 F HA 0.483 5.009 4.527 -0.003 0.000 0.316 32 F C -1.009 174.781 175.800 -0.018 0.000 1.162 32 F CA -1.222 56.722 58.000 -0.093 0.000 0.910 32 F CB 0.820 39.434 39.000 -0.643 0.000 1.314 32 F HN -0.011 nan 8.300 nan 0.000 0.454 33 H N -0.528 118.638 119.070 0.161 0.000 3.016 33 H HA 0.770 5.325 4.556 -0.003 0.000 0.362 33 H C -2.191 173.267 175.328 0.216 0.000 1.233 33 H CA -1.137 54.987 56.048 0.126 0.000 1.124 33 H CB 1.556 31.347 29.762 0.048 0.000 1.850 33 H HN 0.717 nan 8.280 nan 0.000 0.549 34 V N 2.011 122.144 119.914 0.364 0.000 2.394 34 V HA 0.030 4.148 4.120 -0.002 0.000 0.282 34 V C 0.429 176.670 176.094 0.244 0.000 1.031 34 V CA -0.553 61.876 62.300 0.216 0.000 0.881 34 V CB 1.251 33.195 31.823 0.202 0.000 0.982 34 V HN 0.780 nan 8.190 nan 0.000 0.451 35 D N 5.452 125.935 120.400 0.138 0.000 2.349 35 D HA 0.005 4.644 4.640 -0.002 0.000 0.266 35 D C 1.147 177.515 176.300 0.112 0.000 1.293 35 D CA -0.228 53.861 54.000 0.149 0.000 0.926 35 D CB 1.014 41.865 40.800 0.085 0.000 1.090 35 D HN 0.344 nan 8.370 nan 0.000 0.502 36 M N 3.273 122.945 119.600 0.120 0.000 2.267 36 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 36 M C 1.688 178.032 176.300 0.073 0.000 1.063 36 M CA 0.984 56.339 55.300 0.092 0.000 1.090 36 M CB -0.984 31.672 32.600 0.093 0.000 1.392 36 M HN 0.527 nan 8.290 nan 0.000 0.422 37 A N -0.081 122.781 122.820 0.072 0.000 1.909 37 A HA -0.012 4.306 4.320 -0.002 0.000 0.210 37 A C 2.142 179.753 177.584 0.045 0.000 1.273 37 A CA 0.539 52.610 52.037 0.057 0.000 0.654 37 A CB -0.208 18.827 19.000 0.059 0.000 0.945 37 A HN 0.381 nan 8.150 nan 0.000 0.471 38 K N -0.035 120.393 120.400 0.045 0.000 2.362 38 K HA -0.017 4.301 4.320 -0.002 0.000 0.200 38 K C -0.496 176.118 176.600 0.023 0.000 1.046 38 K CA 0.797 57.103 56.287 0.033 0.000 0.952 38 K CB -0.130 32.390 32.500 0.033 0.000 0.753 38 K HN 0.427 nan 8.250 nan 0.000 0.466 39 K N 1.629 122.046 120.400 0.028 0.000 3.372 39 K HA -0.187 4.132 4.320 -0.002 0.000 0.272 39 K C -1.116 175.486 176.600 0.004 0.000 1.037 39 K CA 0.880 57.176 56.287 0.015 0.000 0.777 39 K CB -1.715 30.787 32.500 0.004 0.000 1.347 39 K HN 0.541 nan 8.250 nan 0.000 0.460 40 E N -1.334 118.870 120.200 0.007 0.000 2.354 40 E HA 0.281 4.630 4.350 -0.002 0.000 0.283 40 E C -0.961 175.608 176.600 -0.052 0.000 0.938 40 E CA -1.132 55.260 56.400 -0.013 0.000 0.777 40 E CB 1.364 31.060 29.700 -0.006 0.000 1.222 40 E HN -0.014 nan 8.360 nan 0.000 0.423 41 T N 1.638 116.134 114.554 -0.096 0.000 2.867 41 T HA 0.237 4.586 4.350 -0.002 0.000 0.297 41 T C -0.054 174.419 174.700 -0.379 0.000 0.989 41 T CA -0.234 61.690 62.100 -0.293 0.000 1.159 41 T CB 0.580 69.139 68.868 -0.515 0.000 0.928 41 T HN 0.459 nan 8.240 nan 0.000 0.538 42 V N 3.886 123.514 119.914 -0.477 0.000 2.444 42 V HA 0.690 4.809 4.120 -0.002 0.000 0.294 42 V C -1.296 174.573 176.094 -0.376 0.000 1.022 42 V CA -1.224 60.858 62.300 -0.362 0.000 0.850 42 V CB 0.822 32.430 31.823 -0.359 0.000 0.992 42 V HN 0.866 nan 8.190 nan 0.000 0.426 43 W N 4.465 125.787 121.300 0.036 0.000 2.316 43 W HA 0.674 5.332 4.660 -0.003 0.000 0.321 43 W C 1.431 178.039 176.519 0.148 0.000 1.203 43 W CA -0.575 56.874 57.345 0.173 0.000 1.214 43 W CB 1.134 30.695 29.460 0.169 0.000 1.169 43 W HN 0.689 nan 8.180 nan 0.000 0.561 44 R N 1.511 122.290 120.500 0.465 0.000 2.083 44 R HA 0.001 4.340 4.340 -0.002 0.000 0.237 44 R C 0.025 176.392 176.300 0.110 0.000 1.137 44 R CA 1.562 57.840 56.100 0.296 0.000 0.951 44 R CB -0.553 29.965 30.300 0.363 0.000 0.851 44 R HN 0.528 nan 8.270 nan 0.000 0.434 45 L N 0.657 121.835 121.223 -0.074 0.000 2.341 45 L HA 0.280 4.619 4.340 -0.002 0.000 0.278 45 L C 0.811 177.464 176.870 -0.360 0.000 1.005 45 L CA -0.934 53.651 54.840 -0.425 0.000 0.818 45 L CB 1.915 43.389 42.059 -0.975 0.000 1.259 45 L HN -0.005 nan 8.230 nan 0.000 0.418 46 E N 1.532 121.590 120.200 -0.237 0.000 2.086 46 E HA -0.260 4.089 4.350 -0.002 0.000 0.200 46 E C 1.702 178.099 176.600 -0.338 0.000 1.012 46 E CA 1.940 58.221 56.400 -0.199 0.000 0.812 46 E CB -0.050 29.553 29.700 -0.162 0.000 0.743 46 E HN 0.701 nan 8.360 nan 0.000 0.453 47 E N -0.015 119.936 120.200 -0.415 0.000 2.070 47 E HA -0.230 4.118 4.350 -0.002 0.000 0.197 47 E C 1.957 178.193 176.600 -0.607 0.000 1.004 47 E CA 1.384 57.489 56.400 -0.491 0.000 0.805 47 E CB -0.643 28.886 29.700 -0.285 0.000 0.744 47 E HN 0.207 nan 8.360 nan 0.000 0.451 48 F N 1.660 121.383 119.950 -0.378 0.000 2.115 48 F HA -0.112 4.414 4.527 -0.001 0.000 0.300 48 F C 2.700 177.795 175.800 -1.175 0.000 1.092 48 F CA 1.256 58.971 58.000 -0.475 0.000 1.245 48 F CB -1.581 37.340 39.000 -0.132 0.000 0.995 48 F HN 0.160 nan 8.300 nan 0.000 0.481 49 G N -0.580 107.440 108.800 -1.301 0.000 2.527 49 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 49 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 49 G C 1.759 176.167 174.900 -0.821 0.000 1.117 49 G CA 0.353 44.498 45.100 -1.591 0.000 0.759 49 G HN 0.319 nan 8.290 nan 0.000 0.556 50 R N -1.159 118.854 120.500 -0.812 0.000 2.334 50 R HA 0.234 4.572 4.340 -0.002 0.000 0.216 50 R C 0.779 176.708 176.300 -0.619 0.000 0.905 50 R CA 0.029 55.700 56.100 -0.714 0.000 1.064 50 R CB 0.141 29.945 30.300 -0.827 0.000 1.046 50 R HN 0.405 nan 8.270 nan 0.000 0.508 51 F N -0.980 118.806 119.950 -0.273 0.000 2.778 51 F HA 0.434 4.960 4.527 -0.002 0.000 0.314 51 F C 0.679 176.357 175.800 -0.202 0.000 1.073 51 F CA -0.703 57.182 58.000 -0.193 0.000 1.218 51 F CB 0.451 39.364 39.000 -0.145 0.000 1.037 51 F HN -0.175 nan 8.300 nan 0.000 0.594 52 A N -0.318 122.398 122.820 -0.172 0.000 2.593 52 A HA 0.808 5.127 4.320 -0.002 0.000 0.290 52 A C -0.557 176.960 177.584 -0.112 0.000 1.126 52 A CA -0.041 51.934 52.037 -0.105 0.000 0.695 52 A CB 1.164 20.150 19.000 -0.023 0.000 1.290 52 A HN 0.077 nan 8.150 nan 0.000 0.414 53 S N -0.771 115.013 115.700 0.141 0.000 2.651 53 S HA 0.886 5.354 4.470 -0.002 0.000 0.279 53 S C -1.186 173.568 174.600 0.257 0.000 1.148 53 S CA -0.574 57.798 58.200 0.285 0.000 0.837 53 S CB 1.627 64.891 63.200 0.108 0.000 1.138 53 S HN 1.866 nan 8.310 nan 0.000 0.478 54 F N 0.655 120.568 119.950 -0.062 0.000 2.604 54 F HA 0.457 4.982 4.527 -0.003 0.000 0.316 54 F C -0.646 175.054 175.800 -0.167 0.000 1.136 54 F CA -0.559 57.302 58.000 -0.231 0.000 0.989 54 F CB 1.858 40.458 39.000 -0.668 0.000 1.258 54 F HN 0.877 nan 8.300 nan 0.000 0.451 55 E N 5.160 124.760 120.200 -1.000 0.000 1.791 55 E HA 0.339 4.687 4.350 -0.002 0.000 0.263 55 E C 0.886 177.025 176.600 -0.770 0.000 1.213 55 E CA 0.426 56.420 56.400 -0.677 0.000 0.991 55 E CB 0.665 30.063 29.700 -0.503 0.000 1.068 55 E HN 0.851 nan 8.360 nan 0.000 0.417 56 A N 3.869 126.512 122.820 -0.295 0.000 1.927 56 A HA -0.322 3.997 4.320 -0.002 0.000 0.220 56 A C 2.050 179.585 177.584 -0.081 0.000 1.185 56 A CA 1.917 53.958 52.037 0.006 0.000 0.639 56 A CB -0.376 18.639 19.000 0.025 0.000 0.820 56 A HN 0.653 nan 8.150 nan 0.000 0.451 57 Q N -0.330 119.392 119.800 -0.131 0.000 2.197 57 Q HA -0.107 4.232 4.340 -0.002 0.000 0.207 57 Q C 1.872 177.798 176.000 -0.124 0.000 0.984 57 Q CA 2.048 57.788 55.803 -0.105 0.000 0.869 57 Q CB -0.921 27.759 28.738 -0.097 0.000 0.906 57 Q HN 0.570 nan 8.270 nan 0.000 0.426 58 G N -0.698 107.986 108.800 -0.192 0.000 2.471 58 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.219 58 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.219 58 G C 1.379 176.182 174.900 -0.162 0.000 1.125 58 G CA 0.676 45.677 45.100 -0.166 0.000 0.775 58 G HN 0.496 nan 8.290 nan 0.000 0.548 59 A N 1.012 123.676 122.820 -0.260 0.000 1.902 59 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 59 A C 2.275 179.729 177.584 -0.217 0.000 1.181 59 A CA 1.017 52.714 52.037 -0.567 0.000 0.623 59 A CB -0.340 18.084 19.000 -0.960 0.000 0.818 59 A HN 0.270 nan 8.150 nan 0.000 0.443 60 L N -0.567 120.591 121.223 -0.109 0.000 2.189 60 L HA -0.222 4.117 4.340 -0.002 0.000 0.214 60 L C 2.907 179.770 176.870 -0.011 0.000 1.097 60 L CA 1.895 56.719 54.840 -0.027 0.000 0.764 60 L CB -1.739 40.311 42.059 -0.014 0.000 0.900 60 L HN 0.491 nan 8.230 nan 0.000 0.436 61 A N -0.074 122.732 122.820 -0.024 0.000 1.898 61 A HA -0.201 4.117 4.320 -0.002 0.000 0.216 61 A C 2.121 179.720 177.584 0.024 0.000 1.181 61 A CA 1.651 53.685 52.037 -0.004 0.000 0.620 61 A CB -0.481 18.515 19.000 -0.007 0.000 0.819 61 A HN 0.383 nan 8.150 nan 0.000 0.442 62 N N 0.130 118.862 118.700 0.053 0.000 2.166 62 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 62 N C 1.421 176.993 175.510 0.104 0.000 1.019 62 N CA 1.200 54.320 53.050 0.117 0.000 0.856 62 N CB -0.265 38.372 38.487 0.250 0.000 0.993 62 N HN 0.365 nan 8.380 nan 0.000 0.426 63 I N 0.625 121.253 120.570 0.097 0.000 2.454 63 I HA -0.123 4.046 4.170 -0.002 0.000 0.254 63 I C 2.048 178.156 176.117 -0.016 0.000 1.156 63 I CA 0.585 61.938 61.300 0.089 0.000 1.433 63 I CB -1.450 36.620 38.000 0.116 0.000 1.082 63 I HN 0.045 nan 8.210 nan 0.000 0.432 64 A N 0.633 123.437 122.820 -0.027 0.000 1.872 64 A HA -0.102 4.216 4.320 -0.002 0.000 0.214 64 A C 2.516 180.050 177.584 -0.084 0.000 1.187 64 A CA 1.455 53.446 52.037 -0.076 0.000 0.614 64 A CB -0.913 18.063 19.000 -0.040 0.000 0.826 64 A HN 0.203 nan 8.150 nan 0.000 0.442 65 V N 1.008 120.904 119.914 -0.031 0.000 2.332 65 V HA -0.273 3.845 4.120 -0.002 0.000 0.248 65 V C 2.167 178.245 176.094 -0.026 0.000 1.055 65 V CA 2.292 64.581 62.300 -0.019 0.000 1.038 65 V CB -0.866 30.965 31.823 0.014 0.000 0.651 65 V HN 0.522 nan 8.190 nan 0.000 0.450 66 D N -0.009 120.387 120.400 -0.007 0.000 2.104 66 D HA -0.226 4.412 4.640 -0.002 0.000 0.194 66 D C 2.130 178.391 176.300 -0.065 0.000 0.994 66 D CA 1.784 55.795 54.000 0.019 0.000 0.830 66 D CB -0.172 40.693 40.800 0.108 0.000 0.959 66 D HN 0.473 nan 8.370 nan 0.000 0.452 67 K N 1.046 121.264 120.400 -0.303 0.000 2.001 67 K HA -0.187 4.131 4.320 -0.002 0.000 0.214 67 K C 2.149 178.619 176.600 -0.217 0.000 1.050 67 K CA 1.668 57.605 56.287 -0.583 0.000 0.934 67 K CB -0.173 31.746 32.500 -0.969 0.000 0.718 67 K HN 0.010 nan 8.250 nan 0.000 0.443 68 A N 1.714 124.442 122.820 -0.153 0.000 1.869 68 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 68 A C 1.899 179.458 177.584 -0.041 0.000 1.203 68 A CA 2.293 54.285 52.037 -0.074 0.000 0.638 68 A CB -1.105 17.863 19.000 -0.054 0.000 0.831 68 A HN 0.509 nan 8.150 nan 0.000 0.450 69 N N -0.303 118.380 118.700 -0.029 0.000 2.094 69 N HA -0.177 4.561 4.740 -0.002 0.000 0.191 69 N C 1.559 177.069 175.510 0.001 0.000 1.023 69 N CA 1.581 54.626 53.050 -0.009 0.000 0.857 69 N CB -0.707 37.782 38.487 0.004 0.000 1.013 69 N HN 0.466 nan 8.380 nan 0.000 0.426 70 L N 1.926 123.164 121.223 0.025 0.000 2.013 70 L HA -0.164 4.174 4.340 -0.002 0.000 0.212 70 L C 1.888 178.774 176.870 0.028 0.000 1.073 70 L CA 1.792 56.669 54.840 0.062 0.000 0.753 70 L CB -0.535 41.628 42.059 0.174 0.000 0.890 70 L HN 0.106 nan 8.230 nan 0.000 0.432 71 E N -0.065 120.146 120.200 0.019 0.000 2.118 71 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 71 E C 2.377 178.953 176.600 -0.040 0.000 0.992 71 E CA 1.878 58.283 56.400 0.008 0.000 0.804 71 E CB -0.387 29.322 29.700 0.015 0.000 0.741 71 E HN 0.635 nan 8.360 nan 0.000 0.458 72 I N 0.528 121.076 120.570 -0.037 0.000 2.202 72 I HA -0.246 3.922 4.170 -0.002 0.000 0.242 72 I C 2.465 178.533 176.117 -0.082 0.000 1.091 72 I CA 0.842 62.111 61.300 -0.052 0.000 1.368 72 I CB -0.194 37.787 38.000 -0.032 0.000 1.058 72 I HN 0.088 nan 8.210 nan 0.000 0.410 73 M N -0.042 119.518 119.600 -0.066 0.000 2.099 73 M HA -0.130 4.348 4.480 -0.002 0.000 0.262 73 M C 2.469 178.689 176.300 -0.133 0.000 1.067 73 M CA 1.838 57.092 55.300 -0.076 0.000 1.124 73 M CB -1.561 31.014 32.600 -0.042 0.000 1.353 73 M HN 0.190 nan 8.290 nan 0.000 0.410 74 T N 0.498 114.966 114.554 -0.142 0.000 2.699 74 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 74 T C 1.912 176.277 174.700 -0.557 0.000 1.036 74 T CA 1.768 63.727 62.100 -0.234 0.000 1.147 74 T CB -0.164 68.620 68.868 -0.139 0.000 0.862 74 T HN 0.375 nan 8.240 nan 0.000 0.446 75 K N 1.093 121.171 120.400 -0.538 0.000 2.025 75 K HA -0.091 4.227 4.320 -0.002 0.000 0.207 75 K C 2.495 178.845 176.600 -0.416 0.000 1.049 75 K CA 1.035 56.896 56.287 -0.710 0.000 0.933 75 K CB -0.047 32.279 32.500 -0.292 0.000 0.714 75 K HN 0.364 nan 8.250 nan 0.000 0.438 76 R N 0.336 120.700 120.500 -0.227 0.000 2.276 76 R HA 0.002 4.341 4.340 -0.002 0.000 0.203 76 R C 1.566 177.797 176.300 -0.116 0.000 1.017 76 R CA 1.316 57.337 56.100 -0.132 0.000 1.010 76 R CB -0.213 30.040 30.300 -0.079 0.000 0.900 76 R HN 0.113 nan 8.270 nan 0.000 0.469 77 S N 0.469 116.078 115.700 -0.152 0.000 2.631 77 S HA 0.039 4.507 4.470 -0.002 0.000 0.217 77 S C -0.098 174.455 174.600 -0.078 0.000 0.958 77 S CA -0.252 57.890 58.200 -0.096 0.000 0.920 77 S CB -0.324 62.825 63.200 -0.087 0.000 0.776 77 S HN 0.436 nan 8.310 nan 0.000 0.517 78 N N 1.172 119.807 118.700 -0.109 0.000 2.746 78 N HA -0.200 4.539 4.740 -0.002 0.000 0.250 78 N C -1.074 174.519 175.510 0.138 0.000 1.055 78 N CA 0.838 53.915 53.050 0.044 0.000 0.699 78 N CB -2.585 35.941 38.487 0.065 0.000 0.919 78 N HN 0.588 nan 8.380 nan 0.000 0.548 79 Y N -3.045 117.251 120.300 -0.007 0.000 2.973 79 Y HA -0.303 4.246 4.550 -0.003 0.000 0.210 79 Y C 0.599 176.489 175.900 -0.017 0.000 1.191 79 Y CA 1.031 59.124 58.100 -0.011 0.000 0.991 79 Y CB -2.366 36.086 38.460 -0.013 0.000 1.231 79 Y HN 0.161 nan 8.280 nan 0.000 0.504 80 T N 3.363 117.940 114.554 0.039 0.000 2.723 80 T HA 0.293 4.641 4.350 -0.002 0.000 0.297 80 T C -1.285 173.422 174.700 0.012 0.000 0.925 80 T CA -1.095 61.019 62.100 0.024 0.000 1.030 80 T CB 0.801 69.669 68.868 0.001 0.000 0.905 80 T HN 0.208 nan 8.240 nan 0.000 0.502 81 P HA 0.350 nan 4.420 nan 0.000 0.274 81 P C 0.024 177.314 177.300 -0.016 0.000 1.237 81 P CA -0.811 62.282 63.100 -0.012 0.000 0.793 81 P CB 0.779 32.459 31.700 -0.033 0.000 0.977 82 I N 0.783 121.340 120.570 -0.021 0.000 2.692 82 I HA 0.020 4.189 4.170 -0.002 0.000 0.284 82 I C 0.088 176.206 176.117 0.001 0.000 1.159 82 I CA 0.755 62.053 61.300 -0.004 0.000 1.423 82 I CB 0.245 38.248 38.000 0.005 0.000 1.380 82 I HN 0.251 nan 8.210 nan 0.000 0.580 83 T N 7.474 122.039 114.554 0.019 0.000 2.749 83 T HA 0.237 4.585 4.350 -0.002 0.000 0.295 83 T C 0.043 174.784 174.700 0.068 0.000 0.936 83 T CA -0.478 61.639 62.100 0.028 0.000 1.060 83 T CB -0.263 68.620 68.868 0.025 0.000 0.904 83 T HN 0.530 nan 8.240 nan 0.000 0.500 84 N N 2.397 121.149 118.700 0.087 0.000 2.454 84 N HA 0.155 4.893 4.740 -0.002 0.000 0.254 84 N C -0.661 174.960 175.510 0.185 0.000 1.228 84 N CA 0.037 53.194 53.050 0.178 0.000 0.900 84 N CB 0.903 39.500 38.487 0.183 0.000 1.089 84 N HN 0.267 nan 8.380 nan 0.000 0.449 85 V N 4.411 124.478 119.914 0.256 0.000 2.482 85 V HA 0.292 4.410 4.120 -0.002 0.000 0.295 85 V C -2.100 174.081 176.094 0.145 0.000 1.026 85 V CA -1.553 60.842 62.300 0.158 0.000 0.856 85 V CB 2.246 34.128 31.823 0.097 0.000 1.001 85 V HN 0.582 nan 8.190 nan 0.000 0.424 86 P HA 0.231 nan 4.420 nan 0.000 0.271 86 P C -2.707 174.526 177.300 -0.112 0.000 1.216 86 P CA -1.371 61.713 63.100 -0.027 0.000 0.776 86 P CB 0.563 32.283 31.700 0.034 0.000 0.881 87 P HA 0.235 nan 4.420 nan 0.000 0.279 87 P C -0.348 176.885 177.300 -0.111 0.000 1.239 87 P CA -0.066 62.924 63.100 -0.183 0.000 0.789 87 P CB 1.003 32.397 31.700 -0.510 0.000 0.933 88 E N 1.230 121.402 120.200 -0.048 0.000 2.229 88 E HA 0.316 4.665 4.350 -0.002 0.000 0.283 88 E C -0.652 175.926 176.600 -0.036 0.000 1.030 88 E CA -0.707 55.685 56.400 -0.015 0.000 0.836 88 E CB 1.058 30.782 29.700 0.039 0.000 1.068 88 E HN 0.208 nan 8.360 nan 0.000 0.401 89 V N 3.515 123.413 119.914 -0.028 0.000 2.459 89 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 89 V C -0.097 176.031 176.094 0.058 0.000 1.029 89 V CA -0.460 61.819 62.300 -0.035 0.000 0.874 89 V CB 2.082 33.843 31.823 -0.103 0.000 0.985 89 V HN 0.695 nan 8.190 nan 0.000 0.438 90 T N 3.433 118.062 114.554 0.125 0.000 2.909 90 T HA 0.616 4.965 4.350 -0.002 0.000 0.299 90 T C -0.971 173.827 174.700 0.164 0.000 1.073 90 T CA -0.471 61.729 62.100 0.166 0.000 0.999 90 T CB 2.029 71.024 68.868 0.212 0.000 1.098 90 T HN 0.319 nan 8.240 nan 0.000 0.477 91 V N 3.919 123.936 119.914 0.170 0.000 2.407 91 V HA 0.592 4.710 4.120 -0.002 0.000 0.291 91 V C -0.571 175.616 176.094 0.155 0.000 1.018 91 V CA -0.610 61.789 62.300 0.165 0.000 0.842 91 V CB 1.180 33.119 31.823 0.194 0.000 0.996 91 V HN 0.692 nan 8.190 nan 0.000 0.426 92 L N 3.255 124.533 121.223 0.092 0.000 2.303 92 L HA 0.745 5.083 4.340 -0.002 0.000 0.256 92 L C 0.322 177.175 176.870 -0.028 0.000 1.034 92 L CA -0.704 54.184 54.840 0.081 0.000 0.832 92 L CB 2.977 45.104 42.059 0.113 0.000 1.403 92 L HN 0.702 nan 8.230 nan 0.000 0.419 93 T N -3.408 111.166 114.554 0.033 0.000 2.934 93 T HA 0.200 4.549 4.350 -0.002 0.000 0.283 93 T C 0.451 175.199 174.700 0.080 0.000 1.005 93 T CA -0.607 61.509 62.100 0.027 0.000 1.041 93 T CB 1.678 70.635 68.868 0.148 0.000 1.042 93 T HN 0.569 nan 8.240 nan 0.000 0.505 94 N N 0.848 119.592 118.700 0.073 0.000 2.188 94 N HA -0.040 4.698 4.740 -0.002 0.000 0.184 94 N C 0.325 175.869 175.510 0.056 0.000 1.018 94 N CA 1.171 54.258 53.050 0.062 0.000 0.858 94 N CB 0.120 38.623 38.487 0.026 0.000 0.989 94 N HN 0.856 nan 8.380 nan 0.000 0.426 95 S N -1.335 114.403 115.700 0.063 0.000 2.588 95 S HA 0.508 4.976 4.470 -0.002 0.000 0.275 95 S C -3.005 171.653 174.600 0.096 0.000 1.130 95 S CA -1.572 56.666 58.200 0.062 0.000 0.855 95 S CB 1.890 65.110 63.200 0.033 0.000 1.116 95 S HN -0.025 nan 8.310 nan 0.000 0.472 96 P HA -0.012 nan 4.420 nan 0.000 0.258 96 P C 0.176 177.567 177.300 0.152 0.000 1.172 96 P CA 0.208 63.388 63.100 0.134 0.000 0.762 96 P CB 0.136 31.898 31.700 0.103 0.000 0.764 97 V N 4.542 124.603 119.914 0.244 0.000 2.740 97 V HA 0.047 4.166 4.120 -0.002 0.000 0.303 97 V C 0.326 176.558 176.094 0.230 0.000 1.054 97 V CA 0.491 62.952 62.300 0.267 0.000 1.106 97 V CB 0.002 32.135 31.823 0.516 0.000 0.957 97 V HN 0.583 nan 8.190 nan 0.000 0.486 98 E N 5.638 125.871 120.200 0.055 0.000 2.321 98 E HA 0.350 4.699 4.350 -0.002 0.000 0.281 98 E C -1.126 175.359 176.600 -0.193 0.000 0.910 98 E CA -0.902 55.498 56.400 0.001 0.000 0.770 98 E CB 1.871 31.585 29.700 0.022 0.000 1.225 98 E HN 0.624 nan 8.360 nan 0.000 0.417 99 L N 3.214 124.260 121.223 -0.296 0.000 2.667 99 L HA -0.176 4.162 4.340 -0.002 0.000 0.296 99 L C 1.268 178.015 176.870 -0.205 0.000 1.252 99 L CA 0.795 55.434 54.840 -0.335 0.000 0.891 99 L CB -0.175 41.769 42.059 -0.192 0.000 1.141 99 L HN 0.737 nan 8.230 nan 0.000 0.501 100 R N 0.134 120.509 120.500 -0.208 0.000 4.012 100 R HA -0.202 4.137 4.340 -0.002 0.000 0.355 100 R C -0.301 175.905 176.300 -0.158 0.000 1.225 100 R CA 1.157 57.163 56.100 -0.157 0.000 1.149 100 R CB -0.949 29.291 30.300 -0.100 0.000 1.603 100 R HN 0.585 nan 8.270 nan 0.000 0.574 101 E N 1.421 121.517 120.200 -0.174 0.000 2.052 101 E HA 0.201 4.550 4.350 -0.002 0.000 0.283 101 E C -2.249 174.222 176.600 -0.213 0.000 1.071 101 E CA -2.169 54.143 56.400 -0.147 0.000 0.851 101 E CB 0.799 30.437 29.700 -0.102 0.000 1.066 101 E HN 0.051 nan 8.360 nan 0.000 0.396 102 P HA -0.117 nan 4.420 nan 0.000 0.263 102 P C -0.069 177.073 177.300 -0.263 0.000 1.162 102 P CA 0.761 63.709 63.100 -0.252 0.000 0.758 102 P CB 0.534 32.138 31.700 -0.159 0.000 0.773 103 N N 1.173 119.647 118.700 -0.378 0.000 3.039 103 N HA 0.508 5.246 4.740 -0.002 0.000 0.257 103 N C -1.977 173.514 175.510 -0.032 0.000 1.497 103 N CA -0.410 52.510 53.050 -0.217 0.000 0.861 103 N CB 1.788 40.139 38.487 -0.227 0.000 1.479 103 N HN -0.031 nan 8.380 nan 0.000 0.547 104 V N 1.496 121.491 119.914 0.135 0.000 2.709 104 V HA 0.497 4.615 4.120 -0.002 0.000 0.308 104 V C -0.218 175.858 176.094 -0.031 0.000 1.062 104 V CA -0.740 61.624 62.300 0.107 0.000 0.901 104 V CB 1.978 33.805 31.823 0.007 0.000 1.003 104 V HN 0.472 nan 8.190 nan 0.000 0.425 105 L N 5.247 126.243 121.223 -0.378 0.000 2.290 105 L HA 0.534 4.872 4.340 -0.002 0.000 0.284 105 L C -0.643 176.170 176.870 -0.095 0.000 1.078 105 L CA -0.133 54.343 54.840 -0.606 0.000 0.815 105 L CB 1.013 42.287 42.059 -1.309 0.000 1.162 105 L HN 0.501 nan 8.230 nan 0.000 0.435 106 I N 3.264 123.902 120.570 0.112 0.000 2.355 106 I HA 0.190 4.359 4.170 -0.002 0.000 0.288 106 I C -0.286 176.022 176.117 0.318 0.000 0.999 106 I CA -0.322 61.166 61.300 0.312 0.000 1.163 106 I CB 1.805 40.025 38.000 0.368 0.000 1.316 106 I HN 0.546 nan 8.210 nan 0.000 0.454 107 c N 7.508 126.293 118.600 0.308 0.000 2.225 107 c HA 0.372 4.940 4.570 -0.002 0.000 0.328 107 c C 0.004 174.126 174.090 0.054 0.000 1.187 107 c CA -0.649 55.722 56.329 0.070 0.000 1.665 107 c CB -0.868 41.423 42.510 -0.365 0.000 2.253 107 c HN 0.680 nan 8.230 nan 0.000 0.497 108 F N 7.805 127.713 119.950 -0.070 0.000 2.377 108 F HA 0.554 5.079 4.527 -0.003 0.000 0.360 108 F C -0.201 175.476 175.800 -0.206 0.000 1.147 108 F CA -0.566 57.319 58.000 -0.192 0.000 1.170 108 F CB 0.128 39.086 39.000 -0.070 0.000 1.339 108 F HN 0.475 nan 8.300 nan 0.000 0.552 109 I N 5.425 125.656 120.570 -0.565 0.000 2.312 109 I HA 0.273 4.442 4.170 -0.002 0.000 0.291 109 I C -0.258 175.564 176.117 -0.492 0.000 1.031 109 I CA 0.109 61.147 61.300 -0.437 0.000 1.293 109 I CB 0.871 38.653 38.000 -0.364 0.000 1.403 109 I HN 0.485 nan 8.210 nan 0.000 0.484 110 D N 4.217 124.389 120.400 -0.381 0.000 2.559 110 D HA 0.429 5.067 4.640 -0.002 0.000 0.250 110 D C -0.840 175.460 176.300 0.000 0.000 1.135 110 D CA -0.698 53.101 54.000 -0.334 0.000 0.955 110 D CB 1.321 41.694 40.800 -0.712 0.000 1.442 110 D HN 0.316 nan 8.370 nan 0.000 0.471 111 K N 0.561 120.898 120.400 -0.106 0.000 3.689 111 K HA -0.186 4.133 4.320 -0.002 0.000 0.276 111 K C -0.914 175.687 176.600 0.002 0.000 0.932 111 K CA 0.744 56.981 56.287 -0.082 0.000 0.758 111 K CB -1.737 30.746 32.500 -0.028 0.000 1.500 111 K HN 0.380 nan 8.250 nan 0.000 0.448 112 F N -2.934 116.955 119.950 -0.101 0.000 2.726 112 F HA 0.843 5.369 4.527 -0.003 0.000 0.324 112 F C -0.241 175.591 175.800 0.054 0.000 1.140 112 F CA -0.858 57.058 58.000 -0.140 0.000 0.964 112 F CB 2.241 41.001 39.000 -0.400 0.000 1.399 112 F HN -0.100 nan 8.300 nan 0.000 0.491 113 T N 1.181 115.958 114.554 0.372 0.000 3.013 113 T HA 0.345 4.694 4.350 -0.002 0.000 0.359 113 T C -3.244 171.722 174.700 0.443 0.000 1.845 113 T CA -0.860 61.460 62.100 0.366 0.000 1.075 113 T CB 1.419 70.429 68.868 0.237 0.000 1.727 113 T HN 0.713 nan 8.240 nan 0.000 0.503 114 P HA 0.310 nan 4.420 nan 0.000 0.272 114 P C -2.676 174.533 177.300 -0.151 0.000 1.254 114 P CA -1.057 62.074 63.100 0.052 0.000 0.795 114 P CB -0.375 31.351 31.700 0.044 0.000 1.022 115 P HA 0.174 nan 4.420 nan 0.000 0.232 115 P C -0.897 175.642 177.300 -1.270 0.000 1.814 115 P CA -0.054 62.104 63.100 -1.569 0.000 1.085 115 P CB -0.073 29.951 31.700 -2.793 0.000 1.901 116 V N 3.149 122.753 119.914 -0.517 0.000 2.711 116 V HA 0.477 4.596 4.120 -0.002 0.000 0.304 116 V C -0.401 175.539 176.094 -0.257 0.000 1.097 116 V CA -0.771 61.345 62.300 -0.306 0.000 0.906 116 V CB 2.695 34.271 31.823 -0.412 0.000 1.015 116 V HN 0.226 nan 8.190 nan 0.000 0.427 117 V N 4.172 124.026 119.914 -0.101 0.000 3.147 117 V HA 0.671 4.790 4.120 -0.002 0.000 0.299 117 V C -1.782 174.195 176.094 -0.195 0.000 1.302 117 V CA -0.483 61.690 62.300 -0.212 0.000 1.015 117 V CB 2.741 34.417 31.823 -0.245 0.000 1.086 117 V HN 1.007 nan 8.190 nan 0.000 0.437 118 N N 3.328 121.869 118.700 -0.265 0.000 2.407 118 N HA 0.720 5.458 4.740 -0.002 0.000 0.277 118 N C -1.513 173.810 175.510 -0.311 0.000 0.995 118 N CA -0.275 52.636 53.050 -0.233 0.000 0.903 118 N CB 1.940 40.307 38.487 -0.200 0.000 1.218 118 N HN 0.538 nan 8.380 nan 0.000 0.487 119 V N 2.339 122.019 119.914 -0.390 0.000 2.604 119 V HA 0.644 4.762 4.120 -0.002 0.000 0.305 119 V C -0.330 175.499 176.094 -0.443 0.000 1.043 119 V CA -0.538 61.414 62.300 -0.579 0.000 0.888 119 V CB 1.845 32.975 31.823 -1.154 0.000 0.995 119 V HN 0.755 nan 8.190 nan 0.000 0.429 120 T N 2.596 116.904 114.554 -0.410 0.000 2.952 120 T HA 0.439 4.787 4.350 -0.002 0.000 0.305 120 T C -1.160 173.403 174.700 -0.227 0.000 1.064 120 T CA -0.456 61.507 62.100 -0.228 0.000 1.008 120 T CB 1.204 70.005 68.868 -0.112 0.000 1.078 120 T HN 0.567 nan 8.240 nan 0.000 0.459 121 W N 2.486 123.770 121.300 -0.027 0.000 2.376 121 W HA 0.695 5.354 4.660 -0.001 0.000 0.322 121 W C -0.449 176.091 176.519 0.035 0.000 1.160 121 W CA -0.835 56.516 57.345 0.009 0.000 1.218 121 W CB 0.871 30.349 29.460 0.031 0.000 1.205 121 W HN 0.290 nan 8.180 nan 0.000 0.559 122 L N 3.554 124.997 121.223 0.366 0.000 2.385 122 L HA 0.547 4.886 4.340 -0.002 0.000 0.273 122 L C -0.220 176.744 176.870 0.158 0.000 0.990 122 L CA -1.198 53.761 54.840 0.198 0.000 0.821 122 L CB 2.068 44.184 42.059 0.096 0.000 1.279 122 L HN 0.363 nan 8.230 nan 0.000 0.412 123 R N 4.062 124.582 120.500 0.033 0.000 2.337 123 R HA 0.318 4.657 4.340 -0.002 0.000 0.319 123 R C -0.598 175.621 176.300 -0.135 0.000 0.954 123 R CA -0.454 55.538 56.100 -0.179 0.000 0.840 123 R CB 0.625 30.843 30.300 -0.138 0.000 1.164 123 R HN 0.720 nan 8.270 nan 0.000 0.472 124 N N 3.678 122.274 118.700 -0.174 0.000 2.669 124 N HA -0.217 4.521 4.740 -0.002 0.000 0.266 124 N C 0.620 176.099 175.510 -0.051 0.000 1.024 124 N CA 1.532 54.523 53.050 -0.100 0.000 0.766 124 N CB -1.010 37.426 38.487 -0.085 0.000 0.898 124 N HN 1.124 nan 8.380 nan 0.000 0.548 125 G N -1.194 107.583 108.800 -0.039 0.000 2.220 125 G HA2 -0.383 3.575 3.960 -0.002 0.000 0.269 125 G HA3 -0.383 3.575 3.960 -0.002 0.000 0.269 125 G C 0.100 174.999 174.900 -0.001 0.000 0.977 125 G CA 1.250 46.342 45.100 -0.014 0.000 0.634 125 G HN 0.584 nan 8.290 nan 0.000 0.539 126 K N 1.305 121.706 120.400 0.002 0.000 2.270 126 K HA 0.521 4.839 4.320 -0.002 0.000 0.255 126 K C -2.437 174.190 176.600 0.045 0.000 0.936 126 K CA -2.197 54.101 56.287 0.018 0.000 0.809 126 K CB 2.703 35.210 32.500 0.013 0.000 1.131 126 K HN -0.009 nan 8.250 nan 0.000 0.427 127 P HA -0.016 nan 4.420 nan 0.000 0.268 127 P C -0.680 176.683 177.300 0.106 0.000 1.204 127 P CA -0.158 62.995 63.100 0.088 0.000 0.768 127 P CB 0.741 32.478 31.700 0.062 0.000 0.842 128 V N 3.417 123.428 119.914 0.161 0.000 2.555 128 V HA 0.315 4.433 4.120 -0.002 0.000 0.302 128 V C 1.090 177.273 176.094 0.149 0.000 1.038 128 V CA -0.114 62.273 62.300 0.144 0.000 0.887 128 V CB 1.494 33.410 31.823 0.156 0.000 0.991 128 V HN 0.581 nan 8.190 nan 0.000 0.434 129 T N 0.553 115.169 114.554 0.104 0.000 3.058 129 T HA 0.046 4.394 4.350 -0.002 0.000 0.247 129 T C 0.870 175.615 174.700 0.076 0.000 0.987 129 T CA 0.654 62.815 62.100 0.101 0.000 1.062 129 T CB 0.246 69.161 68.868 0.078 0.000 1.048 129 T HN 0.821 nan 8.240 nan 0.000 0.468 130 T N 1.123 115.711 114.554 0.055 0.000 2.866 130 T HA 0.381 4.730 4.350 -0.002 0.000 0.293 130 T C 1.583 176.297 174.700 0.023 0.000 1.005 130 T CA 0.475 62.597 62.100 0.037 0.000 1.162 130 T CB 0.335 69.222 68.868 0.032 0.000 0.968 130 T HN 0.632 nan 8.240 nan 0.000 0.530 131 G N 1.831 110.644 108.800 0.021 0.000 2.205 131 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.261 131 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.261 131 G C 0.271 175.181 174.900 0.017 0.000 0.980 131 G CA 0.105 45.209 45.100 0.007 0.000 0.632 131 G HN 1.997 nan 8.290 nan 0.000 0.533 132 V N 0.058 120.001 119.914 0.049 0.000 2.715 132 V HA 0.751 4.869 4.120 -0.002 0.000 0.299 132 V C 0.313 176.494 176.094 0.145 0.000 1.054 132 V CA 0.285 62.654 62.300 0.115 0.000 1.077 132 V CB 1.358 33.310 31.823 0.215 0.000 0.972 132 V HN 1.691 nan 8.190 nan 0.000 0.484 133 S N 2.859 118.680 115.700 0.203 0.000 2.541 133 S HA 0.794 5.263 4.470 -0.002 0.000 0.271 133 S C -0.883 173.823 174.600 0.176 0.000 1.133 133 S CA -0.544 57.760 58.200 0.172 0.000 0.876 133 S CB 2.079 65.369 63.200 0.151 0.000 1.105 133 S HN 1.276 nan 8.310 nan 0.000 0.470 134 E N 0.097 120.298 120.200 0.001 0.000 2.416 134 E HA 0.699 5.048 4.350 -0.002 0.000 0.273 134 E C -0.858 175.668 176.600 -0.123 0.000 0.935 134 E CA -1.066 55.156 56.400 -0.297 0.000 0.784 134 E CB 1.770 30.915 29.700 -0.925 0.000 1.301 134 E HN 0.729 nan 8.360 nan 0.000 0.454 135 T N -1.674 112.796 114.554 -0.140 0.000 2.948 135 T HA 0.585 4.933 4.350 -0.002 0.000 0.285 135 T C 0.746 175.324 174.700 -0.204 0.000 1.019 135 T CA -0.248 61.835 62.100 -0.029 0.000 1.013 135 T CB 1.189 70.146 68.868 0.148 0.000 1.117 135 T HN 0.667 nan 8.240 nan 0.000 0.533 136 V N -1.065 118.714 119.914 -0.224 0.000 3.653 136 V HA 0.604 4.722 4.120 -0.002 0.000 0.282 136 V C -0.042 175.868 176.094 -0.307 0.000 0.993 136 V CA -1.158 60.906 62.300 -0.393 0.000 0.986 136 V CB -0.521 31.041 31.823 -0.435 0.000 1.249 136 V HN 0.739 nan 8.190 nan 0.000 0.423 137 F N 1.262 121.248 119.950 0.061 0.000 2.456 137 F HA 0.560 5.086 4.527 -0.002 0.000 0.358 137 F C 0.366 176.288 175.800 0.203 0.000 1.095 137 F CA -0.209 57.865 58.000 0.124 0.000 1.216 137 F CB 0.183 39.198 39.000 0.024 0.000 1.125 137 F HN 0.259 nan 8.300 nan 0.000 0.549 138 L N 5.831 127.270 121.223 0.360 0.000 2.317 138 L HA 0.469 4.807 4.340 -0.002 0.000 0.281 138 L C -2.139 174.867 176.870 0.228 0.000 1.024 138 L CA -2.224 52.775 54.840 0.265 0.000 0.810 138 L CB 1.653 43.848 42.059 0.228 0.000 1.240 138 L HN 0.360 nan 8.230 nan 0.000 0.427 139 P HA 0.238 nan 4.420 nan 0.000 0.272 139 P C -1.032 176.210 177.300 -0.097 0.000 1.240 139 P CA -0.333 62.736 63.100 -0.051 0.000 0.791 139 P CB 1.169 32.849 31.700 -0.033 0.000 0.978 140 R N 0.160 120.546 120.500 -0.190 0.000 2.771 140 R HA 0.189 4.528 4.340 -0.002 0.000 0.274 140 R C 1.109 177.313 176.300 -0.159 0.000 0.987 140 R CA -0.607 55.398 56.100 -0.157 0.000 0.908 140 R CB 1.247 31.420 30.300 -0.212 0.000 1.213 140 R HN 0.276 nan 8.270 nan 0.000 0.468 141 E N 0.641 120.751 120.200 -0.150 0.000 2.160 141 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 141 E C 0.615 176.938 176.600 -0.462 0.000 0.991 141 E CA 1.764 58.043 56.400 -0.202 0.000 0.810 141 E CB -0.015 29.595 29.700 -0.149 0.000 0.742 141 E HN 0.569 nan 8.360 nan 0.000 0.466 142 D N -1.396 118.767 120.400 -0.394 0.000 2.336 142 D HA -0.069 4.569 4.640 -0.002 0.000 0.229 142 D C -0.372 175.638 176.300 -0.484 0.000 1.061 142 D CA 0.153 53.872 54.000 -0.468 0.000 0.875 142 D CB -0.591 40.057 40.800 -0.253 0.000 0.904 142 D HN 0.393 nan 8.370 nan 0.000 0.525 143 H N -2.178 116.733 119.070 -0.265 0.000 3.211 143 H HA -0.159 4.396 4.556 -0.003 0.000 0.240 143 H C 0.102 175.066 175.328 -0.607 0.000 1.148 143 H CA 0.327 56.144 56.048 -0.385 0.000 1.160 143 H CB -1.729 27.882 29.762 -0.252 0.000 1.232 143 H HN 0.259 nan 8.280 nan 0.000 0.321 144 L N -0.350 120.596 121.223 -0.460 0.000 2.657 144 L HA 0.543 4.881 4.340 -0.002 0.000 0.240 144 L C 0.496 176.840 176.870 -0.877 0.000 1.151 144 L CA -0.600 53.930 54.840 -0.517 0.000 0.831 144 L CB 0.331 42.225 42.059 -0.275 0.000 1.539 144 L HN -0.076 nan 8.230 nan 0.000 0.511 145 F N -1.350 118.227 119.950 -0.623 0.000 2.631 145 F HA 0.641 5.166 4.527 -0.002 0.000 0.328 145 F C -0.222 175.095 175.800 -0.806 0.000 1.067 145 F CA -0.829 56.750 58.000 -0.701 0.000 0.969 145 F CB 1.519 40.044 39.000 -0.792 0.000 1.332 145 F HN 0.174 nan 8.300 nan 0.000 0.490 146 R N 0.482 120.845 120.500 -0.228 0.000 2.867 146 R HA 0.829 5.167 4.340 -0.002 0.000 0.268 146 R C -1.525 174.734 176.300 -0.069 0.000 1.014 146 R CA -1.307 54.643 56.100 -0.251 0.000 0.946 146 R CB 2.704 32.869 30.300 -0.225 0.000 1.208 146 R HN 0.617 nan 8.270 nan 0.000 0.477 147 K N 1.013 121.240 120.400 -0.288 0.000 2.610 147 K HA 0.433 4.751 4.320 -0.002 0.000 0.278 147 K C -1.931 174.409 176.600 -0.434 0.000 0.964 147 K CA -0.593 55.608 56.287 -0.145 0.000 0.859 147 K CB 1.335 33.891 32.500 0.093 0.000 1.434 147 K HN 0.384 nan 8.250 nan 0.000 0.410 148 F N 1.434 121.324 119.950 -0.101 0.000 2.556 148 F HA 0.450 4.976 4.527 -0.002 0.000 0.314 148 F C -0.337 175.188 175.800 -0.458 0.000 1.106 148 F CA -0.607 57.249 58.000 -0.241 0.000 0.911 148 F CB 1.912 40.738 39.000 -0.290 0.000 1.190 148 F HN 0.464 nan 8.300 nan 0.000 0.448 149 H N 0.955 119.843 119.070 -0.302 0.000 2.622 149 H HA 0.623 5.178 4.556 -0.003 0.000 0.363 149 H C -1.490 173.783 175.328 -0.092 0.000 1.151 149 H CA -0.977 54.978 56.048 -0.154 0.000 1.184 149 H CB 1.676 31.365 29.762 -0.122 0.000 1.643 149 H HN 0.511 nan 8.280 nan 0.000 0.531 150 Y N 1.437 122.028 120.300 0.485 0.000 2.462 150 Y HA 0.441 4.990 4.550 -0.002 0.000 0.346 150 Y C -1.104 174.782 175.900 -0.023 0.000 0.976 150 Y CA -1.151 57.107 58.100 0.263 0.000 1.044 150 Y CB 1.975 40.491 38.460 0.094 0.000 1.230 150 Y HN 0.343 nan 8.280 nan 0.000 0.455 151 L N 5.580 126.599 121.223 -0.340 0.000 2.446 151 L HA 0.655 4.994 4.340 -0.002 0.000 0.268 151 L C -3.141 173.474 176.870 -0.424 0.000 0.975 151 L CA -2.643 51.760 54.840 -0.728 0.000 0.848 151 L CB 1.696 42.651 42.059 -1.841 0.000 1.225 151 L HN 0.248 nan 8.230 nan 0.000 0.410 152 P HA 0.476 nan 4.420 nan 0.000 0.280 152 P C -1.436 175.893 177.300 0.050 0.000 1.244 152 P CA 0.093 63.168 63.100 -0.042 0.000 0.784 152 P CB 0.659 32.331 31.700 -0.047 0.000 0.913 153 F N 1.875 121.683 119.950 -0.237 0.000 2.686 153 F HA 0.651 5.177 4.527 -0.002 0.000 0.311 153 F C -2.351 173.392 175.800 -0.096 0.000 1.128 153 F CA -1.912 55.985 58.000 -0.172 0.000 0.946 153 F CB 0.570 39.386 39.000 -0.307 0.000 1.336 153 F HN 0.008 nan 8.300 nan 0.000 0.457 154 L N 3.901 124.994 121.223 -0.216 0.000 2.277 154 L HA 0.641 4.979 4.340 -0.002 0.000 0.284 154 L C -2.500 174.206 176.870 -0.274 0.000 1.028 154 L CA -2.278 52.376 54.840 -0.311 0.000 0.835 154 L CB 0.696 42.688 42.059 -0.112 0.000 1.215 154 L HN 0.415 nan 8.230 nan 0.000 0.425 155 P HA 0.111 nan 4.420 nan 0.000 0.261 155 P C -0.753 176.461 177.300 -0.144 0.000 1.173 155 P CA 0.312 63.267 63.100 -0.242 0.000 0.760 155 P CB 0.603 32.068 31.700 -0.391 0.000 0.783 156 S N 0.682 116.383 115.700 0.002 0.000 2.840 156 S HA 0.603 5.072 4.470 -0.002 0.000 0.307 156 S C 0.753 175.395 174.600 0.069 0.000 1.180 156 S CA 0.258 58.455 58.200 -0.006 0.000 0.846 156 S CB 1.166 64.416 63.200 0.084 0.000 1.233 156 S HN 0.405 nan 8.310 nan 0.000 0.548 157 T N -2.109 112.528 114.554 0.138 0.000 2.999 157 T HA 0.325 4.674 4.350 -0.002 0.000 0.247 157 T C 1.114 175.908 174.700 0.157 0.000 1.012 157 T CA 0.340 62.586 62.100 0.244 0.000 1.048 157 T CB -0.498 68.500 68.868 0.217 0.000 1.020 157 T HN 0.606 nan 8.240 nan 0.000 0.478 158 E N 1.691 121.955 120.200 0.106 0.000 2.072 158 E HA 0.000 4.349 4.350 -0.002 0.000 0.190 158 E C 0.086 176.718 176.600 0.054 0.000 0.982 158 E CA 0.624 57.064 56.400 0.067 0.000 0.803 158 E CB -0.094 29.632 29.700 0.045 0.000 0.755 158 E HN 0.503 nan 8.360 nan 0.000 0.453 159 D N 1.229 121.670 120.400 0.068 0.000 2.443 159 D HA 0.055 4.694 4.640 -0.002 0.000 0.239 159 D C -0.277 176.028 176.300 0.009 0.000 1.136 159 D CA 0.337 54.334 54.000 -0.006 0.000 0.879 159 D CB 1.507 42.322 40.800 0.024 0.000 1.195 159 D HN -0.079 nan 8.370 nan 0.000 0.443 160 V N 0.566 120.395 119.914 -0.142 0.000 2.482 160 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 160 V C -1.119 174.860 176.094 -0.191 0.000 1.026 160 V CA -0.908 61.340 62.300 -0.088 0.000 0.856 160 V CB 0.585 32.346 31.823 -0.103 0.000 1.001 160 V HN 0.289 nan 8.190 nan 0.000 0.424 161 Y N 1.836 122.210 120.300 0.124 0.000 2.488 161 Y HA 0.827 5.375 4.550 -0.003 0.000 0.325 161 Y C 0.285 176.246 175.900 0.101 0.000 1.204 161 Y CA -0.526 57.661 58.100 0.145 0.000 1.229 161 Y CB 1.657 40.235 38.460 0.197 0.000 1.274 161 Y HN 0.657 nan 8.280 nan 0.000 0.493 162 D N -0.262 120.339 120.400 0.336 0.000 2.753 162 D HA 0.196 4.835 4.640 -0.002 0.000 0.224 162 D C -1.672 174.712 176.300 0.140 0.000 1.213 162 D CA -0.363 53.745 54.000 0.180 0.000 0.833 162 D CB 2.537 43.368 40.800 0.051 0.000 1.607 162 D HN 0.550 nan 8.370 nan 0.000 0.463 163 c N 2.760 121.315 118.600 -0.075 0.000 2.264 163 c HA 0.473 5.042 4.570 -0.002 0.000 0.322 163 c C 0.155 174.055 174.090 -0.317 0.000 1.210 163 c CA -0.612 55.441 56.329 -0.459 0.000 1.539 163 c CB -0.542 41.565 42.510 -0.671 0.000 2.167 163 c HN 0.483 nan 8.230 nan 0.000 0.463 164 R N 5.078 125.395 120.500 -0.305 0.000 2.205 164 R HA 0.564 4.903 4.340 -0.002 0.000 0.342 164 R C -1.088 175.037 176.300 -0.291 0.000 1.058 164 R CA -0.160 55.804 56.100 -0.225 0.000 0.904 164 R CB 0.586 30.795 30.300 -0.151 0.000 1.089 164 R HN 0.683 nan 8.270 nan 0.000 0.471 165 V N 4.805 124.559 119.914 -0.268 0.000 2.398 165 V HA 0.277 4.395 4.120 -0.002 0.000 0.286 165 V C -0.188 175.767 176.094 -0.232 0.000 1.026 165 V CA -0.602 61.518 62.300 -0.301 0.000 0.868 165 V CB 1.611 33.237 31.823 -0.330 0.000 0.982 165 V HN 0.773 nan 8.190 nan 0.000 0.443 166 E N 3.995 124.048 120.200 -0.245 0.000 2.183 166 E HA 0.565 4.914 4.350 -0.002 0.000 0.271 166 E C -1.036 175.421 176.600 -0.238 0.000 0.919 166 E CA -0.604 55.670 56.400 -0.210 0.000 0.781 166 E CB 2.128 31.704 29.700 -0.207 0.000 1.140 166 E HN 0.717 nan 8.360 nan 0.000 0.402 167 H N 3.039 121.908 119.070 -0.334 0.000 3.129 167 H HA -0.002 4.552 4.556 -0.003 0.000 0.342 167 H C -0.067 175.138 175.328 -0.206 0.000 1.092 167 H CA -0.566 55.243 56.048 -0.398 0.000 1.310 167 H CB 0.634 30.180 29.762 -0.361 0.000 1.932 167 H HN 0.706 nan 8.280 nan 0.000 0.507 168 W N 2.993 123.988 121.300 -0.508 0.000 2.296 168 W HA -0.145 4.514 4.660 -0.002 0.000 0.296 168 W C 1.877 178.322 176.519 -0.123 0.000 1.220 168 W CA 1.878 59.044 57.345 -0.298 0.000 1.223 168 W CB -1.200 28.059 29.460 -0.335 0.000 1.139 168 W HN 0.769 nan 8.180 nan 0.000 0.534 169 G N -0.321 108.620 108.800 0.235 0.000 2.744 169 G HA2 0.128 4.086 3.960 -0.002 0.000 0.211 169 G HA3 0.128 4.086 3.960 -0.002 0.000 0.211 169 G C 0.510 175.517 174.900 0.178 0.000 1.143 169 G CA -0.165 45.105 45.100 0.284 0.000 0.788 169 G HN 0.011 nan 8.290 nan 0.000 0.534 170 L N 0.496 121.805 121.223 0.143 0.000 2.309 170 L HA 0.340 4.678 4.340 -0.002 0.000 0.282 170 L C 0.411 177.309 176.870 0.046 0.000 1.036 170 L CA -0.922 53.955 54.840 0.063 0.000 0.806 170 L CB 1.764 43.835 42.059 0.020 0.000 1.220 170 L HN -0.075 nan 8.230 nan 0.000 0.429 171 D N 1.257 121.676 120.400 0.031 0.000 2.224 171 D HA -0.008 4.631 4.640 -0.002 0.000 0.205 171 D C 0.116 176.424 176.300 0.014 0.000 0.965 171 D CA 1.225 55.240 54.000 0.025 0.000 0.852 171 D CB 0.508 41.319 40.800 0.018 0.000 0.947 171 D HN 0.554 nan 8.370 nan 0.000 0.494 172 E N -0.987 119.215 120.200 0.003 0.000 2.392 172 E HA 0.316 4.665 4.350 -0.002 0.000 0.279 172 E C -2.668 173.917 176.600 -0.026 0.000 0.964 172 E CA -1.791 54.603 56.400 -0.009 0.000 0.777 172 E CB 2.508 32.204 29.700 -0.006 0.000 1.249 172 E HN -0.241 nan 8.360 nan 0.000 0.449 173 P HA -0.079 nan 4.420 nan 0.000 0.261 173 P C -1.176 176.090 177.300 -0.056 0.000 1.173 173 P CA -0.025 63.038 63.100 -0.062 0.000 0.760 173 P CB 0.266 31.930 31.700 -0.061 0.000 0.783 174 L N 5.476 126.652 121.223 -0.078 0.000 2.275 174 L HA 0.400 4.738 4.340 -0.002 0.000 0.288 174 L C -1.148 175.678 176.870 -0.074 0.000 1.046 174 L CA -0.349 54.451 54.840 -0.066 0.000 0.805 174 L CB 0.491 42.502 42.059 -0.080 0.000 1.193 174 L HN 0.129 nan 8.230 nan 0.000 0.426 175 L N 5.363 126.566 121.223 -0.034 0.000 2.305 175 L HA 0.502 4.841 4.340 -0.002 0.000 0.284 175 L C -0.372 176.513 176.870 0.024 0.000 1.013 175 L CA -0.357 54.471 54.840 -0.020 0.000 0.819 175 L CB 1.313 43.375 42.059 0.005 0.000 1.227 175 L HN 0.445 nan 8.230 nan 0.000 0.417 176 K N 2.561 122.972 120.400 0.018 0.000 2.281 176 K HA 0.301 4.619 4.320 -0.002 0.000 0.272 176 K C -0.450 176.261 176.600 0.186 0.000 1.048 176 K CA -0.416 55.926 56.287 0.092 0.000 0.898 176 K CB 0.209 32.743 32.500 0.057 0.000 1.128 176 K HN 0.350 nan 8.250 nan 0.000 0.460 177 H N 2.523 121.673 119.070 0.134 0.000 2.803 177 H HA 0.127 4.682 4.556 -0.002 0.000 0.330 177 H C -1.107 174.385 175.328 0.274 0.000 1.057 177 H CA 0.285 56.436 56.048 0.172 0.000 1.458 177 H CB 0.439 30.256 29.762 0.093 0.000 1.470 177 H HN 0.663 nan 8.280 nan 0.000 0.560 178 W N 6.125 127.566 121.300 0.235 0.000 3.405 178 W HA 0.278 4.936 4.660 -0.003 0.000 0.329 178 W C -1.604 175.086 176.519 0.285 0.000 1.142 178 W CA -0.501 57.004 57.345 0.266 0.000 1.235 178 W CB 0.901 30.472 29.460 0.184 0.000 1.341 178 W HN 0.703 nan 8.180 nan 0.000 0.481 179 E N 4.530 124.365 120.200 -0.609 0.000 2.413 179 E HA 0.378 4.727 4.350 -0.002 0.000 0.277 179 E C -1.640 174.455 176.600 -0.843 0.000 0.958 179 E CA -1.199 54.903 56.400 -0.497 0.000 0.779 179 E CB 1.796 31.482 29.700 -0.024 0.000 1.278 179 E HN 0.229 nan 8.360 nan 0.000 0.456 180 F N 2.359 121.970 119.950 -0.566 0.000 2.538 180 F HA 0.149 4.676 4.527 -0.001 0.000 0.382 180 F C -0.335 175.346 175.800 -0.199 0.000 1.069 180 F CA -0.107 57.702 58.000 -0.319 0.000 1.138 180 F CB 0.369 39.352 39.000 -0.029 0.000 1.068 180 F HN 0.421 nan 8.300 nan 0.000 0.556 181 D N 5.991 126.014 120.400 -0.629 0.000 2.957 181 D HA 0.414 5.053 4.640 -0.002 0.000 0.352 181 D C -0.254 175.691 176.300 -0.592 0.000 1.352 181 D CA 0.136 53.810 54.000 -0.543 0.000 0.831 181 D CB 0.684 41.303 40.800 -0.303 0.000 1.147 181 D HN 0.557 nan 8.370 nan 0.000 0.467 182 A N 0.000 122.147 122.820 -1.122 0.000 2.254 182 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 182 A CA 0.000 51.676 52.037 -0.601 0.000 0.836 182 A CB 0.000 18.893 19.000 -0.179 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486