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 3f3p_1_F DATA FIRST_RESID 2 DATA SEQUENCE QPFDSGHDDL VHDVVYDFYG RHVATCSSDQ HIKVFKLDKD TSNWELSDSW DATA SEQUENCE RAHDSSIVAI DWASPEYGRI IASASYDKTV KLWEEDPDQE ECSGRRWNKL DATA SEQUENCE CTLNDSKGSL YSVKFAPAHL GLKLACLGND GILRLYDALE PSDLRSWTLT DATA SEQUENCE SEXKVLSIPP ANHLQSDFCL SWCPSRFSPE KLAVSALEQA IIYQRGKDGK DATA SEQUENCE LHVAAKLPGH KSLIRSISWA PSIGRWYQLI ATGCKDGRIR IFKITEKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSN LQVELLSEHD DATA SEQUENCE DHNGEVWSVS WNLTGTILSS AGDDGKVRLW KATYSNEFKC XSVITAQQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.074 176.000 0.124 0.000 1.003 2 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 2 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 3 P HA 0.443 nan 4.420 nan 0.000 0.271 3 P C -1.164 176.179 177.300 0.072 0.000 1.218 3 P CA -0.155 62.938 63.100 -0.011 0.000 0.780 3 P CB 0.137 31.788 31.700 -0.081 0.000 0.901 4 F N -1.501 118.420 119.950 -0.048 0.000 2.598 4 F HA 0.507 5.034 4.527 -0.000 0.000 0.327 4 F C -0.430 175.329 175.800 -0.069 0.000 1.057 4 F CA -1.379 56.602 58.000 -0.032 0.000 0.957 4 F CB 1.162 40.161 39.000 -0.002 0.000 1.278 4 F HN 0.124 nan 8.300 nan 0.000 0.484 5 D N 1.262 121.783 120.400 0.202 0.000 2.295 5 D HA 0.103 4.743 4.640 -0.000 0.000 0.248 5 D C 1.067 177.486 176.300 0.199 0.000 1.154 5 D CA 0.365 54.418 54.000 0.087 0.000 0.857 5 D CB 1.873 42.733 40.800 0.100 0.000 1.117 5 D HN 0.788 nan 8.370 nan 0.000 0.468 6 S N 2.798 118.521 115.700 0.038 0.000 2.382 6 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 6 S C 1.619 176.384 174.600 0.274 0.000 1.027 6 S CA 1.091 59.416 58.200 0.208 0.000 0.991 6 S CB -0.134 63.159 63.200 0.154 0.000 0.823 6 S HN 0.838 nan 8.310 nan 0.000 0.469 7 G N 0.493 109.355 108.800 0.104 0.000 2.141 7 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.231 7 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.231 7 G C -0.045 174.771 174.900 -0.140 0.000 0.984 7 G CA 0.144 45.239 45.100 -0.009 0.000 0.660 7 G HN 0.674 nan 8.290 nan 0.000 0.525 8 H N 0.459 119.497 119.070 -0.053 0.000 2.511 8 H HA 0.273 4.829 4.556 -0.000 0.000 0.346 8 H C 0.749 176.006 175.328 -0.119 0.000 1.128 8 H CA 0.305 56.286 56.048 -0.112 0.000 1.342 8 H CB 1.369 31.061 29.762 -0.116 0.000 1.470 8 H HN 0.150 nan 8.280 nan 0.000 0.546 9 D N 0.506 120.900 120.400 -0.011 0.000 2.201 9 D HA -0.075 4.565 4.640 -0.000 0.000 0.209 9 D C 0.850 177.126 176.300 -0.041 0.000 0.961 9 D CA 0.866 54.840 54.000 -0.045 0.000 0.861 9 D CB 0.646 41.404 40.800 -0.071 0.000 0.997 9 D HN 0.553 nan 8.370 nan 0.000 0.486 10 D N 0.101 120.476 120.400 -0.041 0.000 2.481 10 D HA 0.217 4.857 4.640 -0.000 0.000 0.283 10 D C -0.063 176.147 176.300 -0.151 0.000 1.192 10 D CA -0.469 53.483 54.000 -0.080 0.000 1.100 10 D CB 0.968 41.729 40.800 -0.066 0.000 1.166 10 D HN -0.096 nan 8.370 nan 0.000 0.584 11 L N -0.423 120.657 121.223 -0.238 0.000 2.307 11 L HA 0.493 4.833 4.340 -0.000 0.000 0.282 11 L C -0.247 176.258 176.870 -0.608 0.000 1.051 11 L CA -0.957 53.659 54.840 -0.373 0.000 0.804 11 L CB 1.451 43.292 42.059 -0.364 0.000 1.197 11 L HN -0.115 nan 8.230 nan 0.000 0.431 12 V N 3.968 123.558 119.914 -0.540 0.000 2.470 12 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 12 V C 0.944 176.710 176.094 -0.547 0.000 1.040 12 V CA 0.038 61.994 62.300 -0.573 0.000 1.008 12 V CB 0.118 31.683 31.823 -0.429 0.000 0.990 12 V HN 0.791 nan 8.190 nan 0.000 0.477 13 H N 2.001 120.897 119.070 -0.291 0.000 2.361 13 H HA 0.227 4.783 4.556 -0.000 0.000 0.308 13 H C 0.162 175.383 175.328 -0.178 0.000 1.053 13 H CA 0.651 56.561 56.048 -0.229 0.000 1.377 13 H CB 0.663 30.275 29.762 -0.250 0.000 1.434 13 H HN 0.622 nan 8.280 nan 0.000 0.548 14 D N -0.413 119.954 120.400 -0.054 0.000 2.547 14 D HA 0.427 5.067 4.640 -0.000 0.000 0.231 14 D C -1.165 175.079 176.300 -0.094 0.000 1.099 14 D CA -0.582 53.384 54.000 -0.057 0.000 0.901 14 D CB 2.915 43.700 40.800 -0.025 0.000 1.478 14 D HN -0.211 nan 8.370 nan 0.000 0.471 15 V N 1.839 121.704 119.914 -0.082 0.000 2.668 15 V HA 0.559 4.678 4.120 -0.000 0.000 0.304 15 V C -0.666 175.382 176.094 -0.077 0.000 1.071 15 V CA -0.689 61.541 62.300 -0.116 0.000 0.894 15 V CB 1.869 33.567 31.823 -0.209 0.000 1.008 15 V HN 0.431 nan 8.190 nan 0.000 0.425 16 V N 4.355 124.275 119.914 0.010 0.000 2.789 16 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 16 V C -1.256 175.010 176.094 0.287 0.000 1.073 16 V CA -0.867 61.532 62.300 0.165 0.000 0.921 16 V CB 2.482 34.494 31.823 0.316 0.000 1.009 16 V HN 0.720 nan 8.190 nan 0.000 0.426 17 Y N 2.720 123.213 120.300 0.321 0.000 2.320 17 Y HA 0.386 4.936 4.550 -0.000 0.000 0.324 17 Y C 0.747 176.564 175.900 -0.139 0.000 1.190 17 Y CA -0.873 57.334 58.100 0.177 0.000 1.215 17 Y CB 0.861 39.397 38.460 0.127 0.000 1.221 17 Y HN 0.876 nan 8.280 nan 0.000 0.486 18 D N 0.704 120.894 120.400 -0.349 0.000 2.376 18 D HA -0.096 4.544 4.640 -0.000 0.000 0.268 18 D C 1.108 177.326 176.300 -0.137 0.000 1.252 18 D CA -0.081 53.388 54.000 -0.885 0.000 1.041 18 D CB -0.123 40.010 40.800 -1.112 0.000 1.109 18 D HN 0.441 nan 8.370 nan 0.000 0.552 19 F N -0.618 119.218 119.950 -0.190 0.000 2.113 19 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 19 F C 1.578 177.209 175.800 -0.283 0.000 1.103 19 F CA 1.170 59.026 58.000 -0.241 0.000 1.248 19 F CB -0.268 38.465 39.000 -0.445 0.000 0.999 19 F HN 0.244 nan 8.300 nan 0.000 0.475 20 Y N 0.032 120.345 120.300 0.023 0.000 2.490 20 Y HA 0.328 4.878 4.550 -0.000 0.000 0.281 20 Y C 1.910 177.777 175.900 -0.056 0.000 1.174 20 Y CA 0.099 58.172 58.100 -0.044 0.000 1.295 20 Y CB -0.533 37.978 38.460 0.086 0.000 1.062 20 Y HN 0.185 nan 8.280 nan 0.000 0.522 21 G N 0.479 109.328 108.800 0.083 0.000 2.155 21 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 21 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 21 G C 1.353 176.403 174.900 0.250 0.000 0.983 21 G CA 0.383 45.485 45.100 0.003 0.000 0.676 21 G HN 0.342 nan 8.290 nan 0.000 0.528 22 R N -0.281 120.422 120.500 0.339 0.000 2.312 22 R HA 0.175 4.515 4.340 -0.000 0.000 0.205 22 R C 0.456 177.005 176.300 0.414 0.000 0.904 22 R CA 0.333 56.611 56.100 0.296 0.000 1.052 22 R CB 0.269 30.725 30.300 0.260 0.000 1.014 22 R HN 0.665 nan 8.270 nan 0.000 0.503 23 H N -0.720 118.627 119.070 0.461 0.000 2.865 23 H HA 0.464 5.020 4.556 -0.000 0.000 0.372 23 H C -0.947 174.749 175.328 0.613 0.000 1.173 23 H CA -0.899 55.484 56.048 0.557 0.000 1.147 23 H CB 2.842 32.765 29.762 0.268 0.000 1.805 23 H HN -0.285 nan 8.280 nan 0.000 0.553 24 V N 0.892 121.255 119.914 0.748 0.000 2.808 24 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 24 V C -0.465 176.000 176.094 0.618 0.000 1.099 24 V CA -0.897 61.698 62.300 0.492 0.000 0.920 24 V CB 1.708 33.495 31.823 -0.059 0.000 1.014 24 V HN 0.898 nan 8.190 nan 0.000 0.425 25 A N 2.583 125.720 122.820 0.528 0.000 2.317 25 A HA 0.902 5.222 4.320 -0.000 0.000 0.327 25 A C -0.124 177.497 177.584 0.061 0.000 1.178 25 A CA -0.439 51.694 52.037 0.160 0.000 0.817 25 A CB 1.186 20.051 19.000 -0.225 0.000 1.189 25 A HN 0.775 nan 8.150 nan 0.000 0.489 26 T N 1.275 115.843 114.554 0.023 0.000 2.893 26 T HA 0.584 4.933 4.350 -0.000 0.000 0.293 26 T C -0.560 174.101 174.700 -0.066 0.000 1.027 26 T CA -0.305 61.809 62.100 0.024 0.000 0.988 26 T CB 0.900 69.911 68.868 0.237 0.000 1.043 26 T HN 1.271 nan 8.240 nan 0.000 0.461 27 C N 0.930 120.129 119.300 -0.168 0.000 2.609 27 C HA 0.960 5.420 4.460 -0.000 0.000 0.313 27 C C 0.048 174.826 174.990 -0.353 0.000 1.175 27 C CA -0.868 58.021 59.018 -0.214 0.000 1.434 27 C CB 0.738 28.372 27.740 -0.176 0.000 2.005 27 C HN 0.835 nan 8.230 nan 0.000 0.471 28 S N 1.280 116.755 115.700 -0.374 0.000 2.745 28 S HA 0.621 5.091 4.470 -0.000 0.000 0.306 28 S C 0.803 175.331 174.600 -0.121 0.000 1.137 28 S CA -0.204 57.747 58.200 -0.416 0.000 0.900 28 S CB 1.883 64.659 63.200 -0.707 0.000 1.176 28 S HN 0.873 nan 8.310 nan 0.000 0.520 29 S N 1.369 116.993 115.700 -0.126 0.000 2.561 29 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 29 S C 1.020 175.625 174.600 0.010 0.000 0.977 29 S CA 0.731 58.928 58.200 -0.004 0.000 0.926 29 S CB -0.406 62.808 63.200 0.022 0.000 0.769 29 S HN 0.803 nan 8.310 nan 0.000 0.533 30 D N 1.587 122.000 120.400 0.021 0.000 2.358 30 D HA -0.129 4.511 4.640 -0.000 0.000 0.241 30 D C 0.146 176.580 176.300 0.223 0.000 1.094 30 D CA 0.170 54.226 54.000 0.093 0.000 0.907 30 D CB -0.681 40.163 40.800 0.073 0.000 0.893 30 D HN 0.418 nan 8.370 nan 0.000 0.528 31 Q N -1.081 118.789 119.800 0.117 0.000 2.481 31 Q HA -0.244 4.096 4.340 -0.000 0.000 0.272 31 Q C -0.820 175.134 176.000 -0.076 0.000 1.157 31 Q CA 0.930 56.765 55.803 0.053 0.000 0.935 31 Q CB -2.559 26.206 28.738 0.045 0.000 1.338 31 Q HN 0.594 nan 8.270 nan 0.000 0.494 32 H N -0.696 118.305 119.070 -0.115 0.000 2.679 32 H HA 0.697 5.253 4.556 -0.000 0.000 0.367 32 H C -0.265 174.841 175.328 -0.370 0.000 1.162 32 H CA -0.648 55.237 56.048 -0.273 0.000 1.181 32 H CB 1.268 30.901 29.762 -0.215 0.000 1.693 32 H HN 0.100 nan 8.280 nan 0.000 0.538 33 I N 2.132 122.222 120.570 -0.800 0.000 2.474 33 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 33 I C -0.594 174.925 176.117 -0.997 0.000 1.005 33 I CA -0.665 60.059 61.300 -0.960 0.000 1.113 33 I CB 1.565 38.638 38.000 -1.546 0.000 1.289 33 I HN 0.331 nan 8.210 nan 0.000 0.436 34 K N 4.664 124.760 120.400 -0.506 0.000 2.385 34 K HA 0.781 5.101 4.320 -0.000 0.000 0.248 34 K C -1.523 174.948 176.600 -0.215 0.000 0.955 34 K CA -0.817 55.247 56.287 -0.371 0.000 0.816 34 K CB 3.196 35.558 32.500 -0.229 0.000 1.250 34 K HN 0.217 nan 8.250 nan 0.000 0.434 35 V N 3.177 122.970 119.914 -0.200 0.000 2.525 35 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 35 V C -1.268 174.844 176.094 0.029 0.000 1.034 35 V CA -0.818 61.528 62.300 0.077 0.000 0.863 35 V CB 0.944 32.856 31.823 0.149 0.000 0.999 35 V HN 0.565 nan 8.190 nan 0.000 0.423 36 F N 3.353 123.478 119.950 0.292 0.000 2.507 36 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 36 F C 0.311 176.290 175.800 0.298 0.000 1.068 36 F CA -0.811 57.352 58.000 0.273 0.000 0.965 36 F CB 1.903 41.052 39.000 0.248 0.000 1.192 36 F HN 0.442 nan 8.300 nan 0.000 0.476 37 K N 1.275 121.847 120.400 0.288 0.000 2.316 37 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 37 K C -1.655 174.775 176.600 -0.285 0.000 0.934 37 K CA -1.002 55.172 56.287 -0.190 0.000 0.802 37 K CB 2.244 34.588 32.500 -0.261 0.000 1.171 37 K HN 0.523 nan 8.250 nan 0.000 0.426 38 L N 3.016 123.836 121.223 -0.671 0.000 2.328 38 L HA 0.220 4.560 4.340 -0.000 0.000 0.280 38 L C -0.838 175.743 176.870 -0.481 0.000 1.111 38 L CA 0.071 54.319 54.840 -0.985 0.000 0.909 38 L CB -0.117 41.153 42.059 -1.315 0.000 1.277 38 L HN 0.763 nan 8.230 nan 0.000 0.433 39 D N 2.711 122.907 120.400 -0.340 0.000 2.531 39 D HA -0.073 4.567 4.640 -0.000 0.000 0.239 39 D C 1.065 177.256 176.300 -0.182 0.000 1.144 39 D CA 0.640 54.524 54.000 -0.193 0.000 0.869 39 D CB 0.947 41.665 40.800 -0.137 0.000 1.160 39 D HN 0.542 nan 8.370 nan 0.000 0.484 40 K N 2.433 122.758 120.400 -0.126 0.000 2.026 40 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 40 K C 1.419 177.970 176.600 -0.082 0.000 1.048 40 K CA 1.930 58.156 56.287 -0.101 0.000 0.929 40 K CB -0.083 32.377 32.500 -0.067 0.000 0.713 40 K HN 0.634 nan 8.250 nan 0.000 0.439 41 D N -0.693 119.668 120.400 -0.066 0.000 2.149 41 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 41 D C 1.866 178.135 176.300 -0.051 0.000 0.972 41 D CA 1.263 55.233 54.000 -0.049 0.000 0.835 41 D CB -0.393 40.385 40.800 -0.036 0.000 0.966 41 D HN -0.012 nan 8.370 nan 0.000 0.476 42 T N -1.509 113.007 114.554 -0.064 0.000 2.978 42 T HA 0.022 4.372 4.350 -0.000 0.000 0.262 42 T C 0.901 175.558 174.700 -0.072 0.000 1.063 42 T CA 0.939 63.005 62.100 -0.057 0.000 1.140 42 T CB -0.633 68.204 68.868 -0.053 0.000 0.886 42 T HN 0.137 nan 8.240 nan 0.000 0.470 43 S N 1.244 116.872 115.700 -0.119 0.000 3.783 43 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 43 S C -0.702 173.809 174.600 -0.148 0.000 1.006 43 S CA 0.381 58.491 58.200 -0.150 0.000 1.115 43 S CB -1.564 61.588 63.200 -0.080 0.000 0.893 43 S HN 0.786 nan 8.310 nan 0.000 0.475 44 N N -0.305 118.276 118.700 -0.198 0.000 2.260 44 N HA 0.567 5.307 4.740 -0.000 0.000 0.293 44 N C -1.023 174.333 175.510 -0.257 0.000 1.058 44 N CA -0.511 52.458 53.050 -0.134 0.000 0.824 44 N CB 0.690 39.149 38.487 -0.047 0.000 1.551 44 N HN 0.339 nan 8.380 nan 0.000 0.475 45 W N 1.349 122.493 121.300 -0.259 0.000 2.266 45 W HA 0.300 4.960 4.660 -0.000 0.000 0.317 45 W C 0.318 176.654 176.519 -0.306 0.000 1.310 45 W CA -0.102 57.000 57.345 -0.405 0.000 1.207 45 W CB 0.542 29.402 29.460 -0.999 0.000 1.199 45 W HN 0.280 nan 8.180 nan 0.000 0.544 46 E N 2.234 122.507 120.200 0.121 0.000 2.312 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.267 46 E C -1.440 175.276 176.600 0.193 0.000 0.894 46 E CA -1.608 54.875 56.400 0.138 0.000 0.773 46 E CB 2.233 31.955 29.700 0.037 0.000 1.241 46 E HN 0.184 nan 8.360 nan 0.000 0.432 47 L N 1.763 123.006 121.223 0.033 0.000 2.410 47 L HA 0.083 4.423 4.340 -0.000 0.000 0.273 47 L C 0.976 177.773 176.870 -0.121 0.000 1.144 47 L CA 0.776 55.433 54.840 -0.304 0.000 0.863 47 L CB 1.161 43.029 42.059 -0.318 0.000 1.140 47 L HN 0.588 nan 8.230 nan 0.000 0.463 48 S N 2.537 118.185 115.700 -0.087 0.000 2.404 48 S HA 0.126 4.596 4.470 -0.000 0.000 0.223 48 S C 0.140 174.816 174.600 0.127 0.000 1.040 48 S CA 0.667 58.928 58.200 0.102 0.000 0.957 48 S CB -0.019 63.347 63.200 0.277 0.000 0.826 48 S HN 0.891 nan 8.310 nan 0.000 0.491 49 D N -1.067 119.387 120.400 0.090 0.000 2.728 49 D HA 0.464 5.104 4.640 -0.000 0.000 0.249 49 D C -1.865 174.510 176.300 0.125 0.000 1.225 49 D CA -0.210 53.895 54.000 0.176 0.000 0.748 49 D CB 1.695 42.719 40.800 0.374 0.000 1.326 49 D HN 0.123 nan 8.370 nan 0.000 0.426 50 S N 1.069 116.884 115.700 0.192 0.000 2.536 50 S HA 0.861 5.331 4.470 -0.000 0.000 0.271 50 S C -1.997 172.754 174.600 0.250 0.000 1.134 50 S CA -0.606 57.611 58.200 0.029 0.000 0.897 50 S CB 0.509 63.646 63.200 -0.105 0.000 1.094 50 S HN 0.558 nan 8.310 nan 0.000 0.473 51 W N 2.712 123.935 121.300 -0.128 0.000 3.275 51 W HA 0.577 5.237 4.660 -0.000 0.000 0.306 51 W C -1.287 174.965 176.519 -0.444 0.000 1.259 51 W CA -1.009 56.221 57.345 -0.191 0.000 1.194 51 W CB 0.669 30.001 29.460 -0.214 0.000 1.375 51 W HN 0.771 nan 8.180 nan 0.000 0.564 52 R N 2.135 122.365 120.500 -0.450 0.000 2.288 52 R HA 0.472 4.812 4.340 -0.000 0.000 0.330 52 R C 0.470 176.583 176.300 -0.311 0.000 1.069 52 R CA 0.888 56.561 56.100 -0.711 0.000 0.941 52 R CB 0.835 30.884 30.300 -0.418 0.000 0.998 52 R HN 0.815 nan 8.270 nan 0.000 0.452 53 A N 4.697 127.254 122.820 -0.438 0.000 2.085 53 A HA 0.169 4.489 4.320 -0.000 0.000 0.208 53 A C 0.220 177.642 177.584 -0.269 0.000 1.191 53 A CA 0.400 52.286 52.037 -0.252 0.000 0.799 53 A CB 0.251 18.924 19.000 -0.545 0.000 0.877 53 A HN 0.710 nan 8.150 nan 0.000 0.473 54 H N -1.294 117.766 119.070 -0.017 0.000 2.908 54 H HA 0.307 4.863 4.556 -0.000 0.000 0.350 54 H C -0.843 174.481 175.328 -0.006 0.000 1.217 54 H CA -0.556 55.504 56.048 0.020 0.000 1.168 54 H CB 1.370 31.129 29.762 -0.006 0.000 1.891 54 H HN 0.205 nan 8.280 nan 0.000 0.566 55 D N 0.059 120.553 120.400 0.156 0.000 2.402 55 D HA 0.128 4.768 4.640 -0.000 0.000 0.216 55 D C 0.234 176.583 176.300 0.081 0.000 1.128 55 D CA 0.370 54.422 54.000 0.087 0.000 0.833 55 D CB 1.173 42.014 40.800 0.070 0.000 0.971 55 D HN 0.180 nan 8.370 nan 0.000 0.503 56 S N -0.946 114.808 115.700 0.089 0.000 2.727 56 S HA 0.237 4.707 4.470 -0.000 0.000 0.278 56 S C -1.070 173.529 174.600 -0.001 0.000 1.186 56 S CA -0.510 57.726 58.200 0.059 0.000 0.836 56 S CB 1.223 64.471 63.200 0.081 0.000 1.186 56 S HN -0.092 nan 8.310 nan 0.000 0.499 57 S N 1.462 117.134 115.700 -0.046 0.000 2.575 57 S HA 0.215 4.685 4.470 -0.000 0.000 0.295 57 S C -0.044 174.326 174.600 -0.383 0.000 1.267 57 S CA 0.173 58.257 58.200 -0.195 0.000 1.074 57 S CB -0.656 62.347 63.200 -0.330 0.000 0.829 57 S HN 0.454 nan 8.310 nan 0.000 0.497 58 I N 4.634 125.046 120.570 -0.263 0.000 2.276 58 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 58 I C 1.056 176.964 176.117 -0.348 0.000 1.109 58 I CA -0.319 60.787 61.300 -0.323 0.000 1.229 58 I CB 0.514 38.424 38.000 -0.151 0.000 1.452 58 I HN 0.464 nan 8.210 nan 0.000 0.497 59 V N 4.956 124.507 119.914 -0.604 0.000 2.323 59 V HA -0.048 4.071 4.120 -0.000 0.000 0.244 59 V C 1.202 177.117 176.094 -0.299 0.000 1.041 59 V CA 1.358 63.257 62.300 -0.668 0.000 1.025 59 V CB -0.373 30.906 31.823 -0.907 0.000 0.656 59 V HN 0.775 nan 8.190 nan 0.000 0.451 60 A N -0.804 121.877 122.820 -0.232 0.000 2.380 60 A HA 0.826 5.146 4.320 -0.000 0.000 0.315 60 A C -0.903 176.619 177.584 -0.104 0.000 1.101 60 A CA -0.434 51.534 52.037 -0.115 0.000 0.771 60 A CB 2.071 21.032 19.000 -0.064 0.000 1.287 60 A HN 0.209 nan 8.150 nan 0.000 0.436 61 I N -0.156 120.377 120.570 -0.062 0.000 3.093 61 I HA 0.593 4.763 4.170 -0.000 0.000 0.308 61 I C -2.134 173.973 176.117 -0.016 0.000 1.303 61 I CA -0.335 60.922 61.300 -0.071 0.000 0.975 61 I CB 2.611 40.546 38.000 -0.109 0.000 1.286 61 I HN 0.794 nan 8.210 nan 0.000 0.459 62 D N 2.677 123.059 120.400 -0.029 0.000 2.734 62 D HA 0.323 4.963 4.640 -0.000 0.000 0.224 62 D C -2.040 174.434 176.300 0.291 0.000 1.222 62 D CA -0.146 53.935 54.000 0.134 0.000 0.761 62 D CB 1.219 42.067 40.800 0.081 0.000 1.569 62 D HN 0.255 nan 8.370 nan 0.000 0.477 63 W N 2.110 123.662 121.300 0.421 0.000 2.375 63 W HA 0.752 5.412 4.660 -0.000 0.000 0.336 63 W C 0.575 177.460 176.519 0.609 0.000 1.160 63 W CA -0.593 57.065 57.345 0.523 0.000 1.266 63 W CB 1.129 30.832 29.460 0.405 0.000 1.195 63 W HN 0.439 nan 8.180 nan 0.000 0.599 64 A N 1.452 124.587 122.820 0.526 0.000 2.269 64 A HA 0.543 4.863 4.320 -0.000 0.000 0.319 64 A C 0.043 177.697 177.584 0.116 0.000 1.110 64 A CA -0.620 51.279 52.037 -0.230 0.000 0.847 64 A CB 0.736 19.251 19.000 -0.808 0.000 1.161 64 A HN 0.517 nan 8.150 nan 0.000 0.497 65 S N 0.723 116.455 115.700 0.053 0.000 2.546 65 S HA 0.170 4.640 4.470 -0.000 0.000 0.290 65 S C -1.442 173.207 174.600 0.081 0.000 1.290 65 S CA -0.793 57.462 58.200 0.092 0.000 1.069 65 S CB 0.190 63.458 63.200 0.113 0.000 0.846 65 S HN 0.420 nan 8.310 nan 0.000 0.495 66 P HA -0.178 nan 4.420 nan 0.000 0.218 66 P C 1.225 178.495 177.300 -0.051 0.000 1.146 66 P CA 1.247 64.340 63.100 -0.011 0.000 0.820 66 P CB 0.058 31.703 31.700 -0.091 0.000 0.778 67 E N -1.219 118.886 120.200 -0.159 0.000 2.171 67 E HA -0.232 4.117 4.350 -0.000 0.000 0.197 67 E C 0.924 177.308 176.600 -0.361 0.000 0.997 67 E CA 1.232 57.452 56.400 -0.299 0.000 0.810 67 E CB -0.329 29.107 29.700 -0.440 0.000 0.738 67 E HN 0.338 nan 8.360 nan 0.000 0.467 68 Y N -0.925 119.323 120.300 -0.087 0.000 2.458 68 Y HA 0.349 4.899 4.550 -0.000 0.000 0.254 68 Y C 1.020 176.905 175.900 -0.024 0.000 1.120 68 Y CA 0.325 58.384 58.100 -0.069 0.000 1.282 68 Y CB 1.419 39.821 38.460 -0.097 0.000 1.109 68 Y HN 0.201 nan 8.280 nan 0.000 0.526 69 G N 0.264 109.147 108.800 0.138 0.000 2.343 69 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.562 69 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.562 69 G C -1.265 173.744 174.900 0.182 0.000 1.269 69 G CA -1.326 43.842 45.100 0.114 0.000 1.011 69 G HN -0.095 nan 8.290 nan 0.000 0.498 70 R N 0.291 120.888 120.500 0.161 0.000 2.419 70 R HA 0.439 4.779 4.340 -0.000 0.000 0.305 70 R C -0.141 176.378 176.300 0.364 0.000 1.242 70 R CA 0.033 56.307 56.100 0.289 0.000 1.105 70 R CB -0.607 29.740 30.300 0.078 0.000 1.116 70 R HN 0.436 nan 8.270 nan 0.000 0.523 71 I N 4.117 124.991 120.570 0.508 0.000 2.498 71 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 71 I C 0.016 176.493 176.117 0.601 0.000 1.032 71 I CA -0.691 60.915 61.300 0.510 0.000 1.073 71 I CB 2.103 40.292 38.000 0.314 0.000 1.251 71 I HN 0.236 nan 8.210 nan 0.000 0.426 72 I N 4.486 125.388 120.570 0.553 0.000 2.689 72 I HA 0.724 4.894 4.170 -0.000 0.000 0.299 72 I C -0.298 176.035 176.117 0.360 0.000 1.059 72 I CA -0.661 60.813 61.300 0.290 0.000 1.055 72 I CB 2.250 40.127 38.000 -0.204 0.000 1.243 72 I HN 0.616 nan 8.210 nan 0.000 0.425 73 A N 3.613 126.515 122.820 0.137 0.000 2.365 73 A HA 0.858 5.178 4.320 -0.000 0.000 0.318 73 A C -0.675 176.910 177.584 0.003 0.000 1.091 73 A CA -0.483 51.536 52.037 -0.030 0.000 0.763 73 A CB 1.491 20.205 19.000 -0.476 0.000 1.248 73 A HN 0.681 nan 8.150 nan 0.000 0.442 74 S N 0.509 116.277 115.700 0.114 0.000 2.538 74 S HA 0.835 5.305 4.470 -0.000 0.000 0.288 74 S C -0.417 174.186 174.600 0.006 0.000 1.108 74 S CA -0.152 58.117 58.200 0.114 0.000 0.971 74 S CB 1.691 65.105 63.200 0.356 0.000 1.041 74 S HN 1.900 nan 8.310 nan 0.000 0.483 75 A N 1.503 124.232 122.820 -0.152 0.000 2.337 75 A HA 0.903 5.223 4.320 -0.000 0.000 0.329 75 A C -0.048 177.273 177.584 -0.438 0.000 1.146 75 A CA -0.733 51.161 52.037 -0.237 0.000 0.800 75 A CB 1.570 20.475 19.000 -0.159 0.000 1.220 75 A HN 1.030 nan 8.150 nan 0.000 0.472 76 S N -0.159 115.244 115.700 -0.494 0.000 2.627 76 S HA 0.550 5.020 4.470 -0.000 0.000 0.283 76 S C -0.236 174.248 174.600 -0.192 0.000 1.127 76 S CA -0.404 57.474 58.200 -0.536 0.000 0.863 76 S CB 0.629 63.279 63.200 -0.917 0.000 1.121 76 S HN 0.513 nan 8.310 nan 0.000 0.479 77 Y N 1.579 121.716 120.300 -0.272 0.000 2.571 77 Y HA 0.046 4.596 4.550 -0.000 0.000 0.294 77 Y C 1.529 177.357 175.900 -0.120 0.000 1.141 77 Y CA 0.731 58.710 58.100 -0.202 0.000 1.308 77 Y CB -0.536 37.810 38.460 -0.189 0.000 1.002 77 Y HN 0.687 nan 8.280 nan 0.000 0.551 78 D N -0.221 120.212 120.400 0.056 0.000 2.395 78 D HA -0.049 4.591 4.640 -0.000 0.000 0.250 78 D C 0.254 176.570 176.300 0.027 0.000 1.203 78 D CA 0.003 54.033 54.000 0.050 0.000 0.872 78 D CB -0.738 40.112 40.800 0.082 0.000 0.941 78 D HN 0.180 nan 8.370 nan 0.000 0.504 79 K N -1.762 118.643 120.400 0.009 0.000 3.020 79 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 79 K C -0.022 176.567 176.600 -0.018 0.000 1.067 79 K CA 1.095 57.377 56.287 -0.009 0.000 0.780 79 K CB -2.245 30.248 32.500 -0.011 0.000 1.220 79 K HN 0.381 nan 8.250 nan 0.000 0.483 80 T N -0.415 114.125 114.554 -0.023 0.000 2.906 80 T HA 0.587 4.936 4.350 -0.000 0.000 0.295 80 T C -1.170 173.508 174.700 -0.036 0.000 1.061 80 T CA -0.698 61.394 62.100 -0.014 0.000 1.000 80 T CB 1.896 70.802 68.868 0.064 0.000 1.103 80 T HN -0.005 nan 8.240 nan 0.000 0.486 81 V N 4.470 124.337 119.914 -0.078 0.000 2.487 81 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 81 V C -0.343 175.666 176.094 -0.140 0.000 1.028 81 V CA -0.773 61.459 62.300 -0.114 0.000 0.860 81 V CB 1.827 33.503 31.823 -0.245 0.000 0.991 81 V HN 0.787 nan 8.190 nan 0.000 0.427 82 K N 4.605 124.977 120.400 -0.045 0.000 2.267 82 K HA 0.785 5.105 4.320 -0.000 0.000 0.246 82 K C -1.464 174.847 176.600 -0.482 0.000 0.954 82 K CA -0.789 55.301 56.287 -0.328 0.000 0.824 82 K CB 2.607 34.883 32.500 -0.373 0.000 1.167 82 K HN 0.427 nan 8.250 nan 0.000 0.431 83 L N 2.105 122.878 121.223 -0.750 0.000 2.341 83 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 83 L C -1.401 175.119 176.870 -0.583 0.000 1.005 83 L CA -0.696 53.834 54.840 -0.517 0.000 0.818 83 L CB 0.917 42.686 42.059 -0.482 0.000 1.259 83 L HN 0.538 nan 8.230 nan 0.000 0.418 84 W N 1.618 123.000 121.300 0.138 0.000 2.781 84 W HA 0.671 5.331 4.660 -0.000 0.000 0.345 84 W C -0.384 176.339 176.519 0.341 0.000 1.085 84 W CA -0.581 56.900 57.345 0.225 0.000 1.198 84 W CB 1.406 31.053 29.460 0.311 0.000 1.423 84 W HN 0.302 nan 8.180 nan 0.000 0.532 85 E N 1.456 121.907 120.200 0.419 0.000 2.263 85 E HA 0.157 4.507 4.350 -0.000 0.000 0.268 85 E C -1.092 175.343 176.600 -0.275 0.000 0.884 85 E CA -0.754 55.727 56.400 0.136 0.000 0.766 85 E CB 1.571 31.316 29.700 0.075 0.000 1.196 85 E HN 0.566 nan 8.360 nan 0.000 0.416 86 E N 3.652 123.303 120.200 -0.916 0.000 2.406 86 E HA -0.077 4.273 4.350 -0.000 0.000 0.258 86 E C -0.895 175.375 176.600 -0.551 0.000 1.043 86 E CA 0.074 55.717 56.400 -1.263 0.000 0.929 86 E CB 0.479 29.344 29.700 -1.392 0.000 0.969 86 E HN 0.341 nan 8.360 nan 0.000 0.462 87 D N 6.772 126.916 120.400 -0.427 0.000 2.443 87 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 87 D C -1.751 174.429 176.300 -0.200 0.000 1.097 87 D CA -2.503 51.359 54.000 -0.231 0.000 0.865 87 D CB 1.369 42.073 40.800 -0.160 0.000 1.034 87 D HN 0.276 nan 8.370 nan 0.000 0.511 88 P HA -0.007 nan 4.420 nan 0.000 0.239 88 P C -0.055 177.203 177.300 -0.070 0.000 1.184 88 P CA 0.299 63.335 63.100 -0.106 0.000 0.760 88 P CB 0.473 32.121 31.700 -0.087 0.000 0.884 89 D N -0.365 119.992 120.400 -0.071 0.000 2.319 89 D HA 0.066 4.706 4.640 -0.000 0.000 0.230 89 D C 0.415 176.688 176.300 -0.044 0.000 1.094 89 D CA 0.625 54.596 54.000 -0.049 0.000 0.856 89 D CB 0.338 41.111 40.800 -0.045 0.000 0.915 89 D HN 0.247 nan 8.370 nan 0.000 0.517 90 Q N 0.824 120.593 119.800 -0.052 0.000 2.337 90 Q HA 0.196 4.536 4.340 -0.000 0.000 0.270 90 Q C 0.206 176.193 176.000 -0.021 0.000 1.043 90 Q CA -0.542 55.237 55.803 -0.039 0.000 0.794 90 Q CB 2.358 31.063 28.738 -0.054 0.000 1.281 90 Q HN 0.082 nan 8.270 nan 0.000 0.446 91 E N 1.542 121.739 120.200 -0.005 0.000 2.458 91 E HA -0.058 4.292 4.350 -0.000 0.000 0.264 91 E C -0.264 176.352 176.600 0.027 0.000 1.097 91 E CA 0.451 56.857 56.400 0.010 0.000 0.973 91 E CB 0.719 30.427 29.700 0.012 0.000 0.963 91 E HN 0.399 nan 8.360 nan 0.000 0.451 92 E N -0.320 119.905 120.200 0.042 0.000 2.374 92 E HA 0.078 4.428 4.350 -0.000 0.000 0.260 92 E C -0.040 176.597 176.600 0.062 0.000 1.101 92 E CA -0.442 56.001 56.400 0.072 0.000 0.907 92 E CB 0.597 30.345 29.700 0.079 0.000 1.014 92 E HN 0.521 nan 8.360 nan 0.000 0.427 93 C N 2.047 121.395 119.300 0.079 0.000 4.365 93 C HA -0.134 4.326 4.460 -0.000 0.000 0.299 93 C C 1.453 176.477 174.990 0.056 0.000 1.409 93 C CA 0.929 59.982 59.018 0.058 0.000 2.007 93 C CB -3.009 24.749 27.740 0.029 0.000 1.264 93 C HN 0.814 nan 8.230 nan 0.000 0.777 94 S N -1.481 114.258 115.700 0.065 0.000 2.559 94 S HA 0.453 4.923 4.470 -0.000 0.000 0.226 94 S C 1.524 176.160 174.600 0.060 0.000 1.000 94 S CA 1.137 59.366 58.200 0.048 0.000 0.948 94 S CB 0.704 63.921 63.200 0.029 0.000 0.870 94 S HN 2.230 nan 8.310 nan 0.000 0.497 95 G N 3.072 111.932 108.800 0.099 0.000 2.220 95 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.269 95 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.269 95 G C 0.699 175.628 174.900 0.050 0.000 0.977 95 G CA 0.499 45.681 45.100 0.137 0.000 0.634 95 G HN 0.822 nan 8.290 nan 0.000 0.539 96 R N -0.518 119.980 120.500 -0.004 0.000 2.659 96 R HA 0.527 4.867 4.340 -0.000 0.000 0.418 96 R C 1.377 177.616 176.300 -0.102 0.000 1.076 96 R CA 0.023 56.078 56.100 -0.075 0.000 1.093 96 R CB 0.129 30.407 30.300 -0.036 0.000 1.400 96 R HN 0.213 nan 8.270 nan 0.000 0.583 97 R N 0.222 120.680 120.500 -0.071 0.000 2.299 97 R HA 0.090 4.430 4.340 -0.000 0.000 0.197 97 R C -0.830 175.285 176.300 -0.309 0.000 0.971 97 R CA 0.657 56.698 56.100 -0.099 0.000 1.030 97 R CB 0.303 30.633 30.300 0.049 0.000 0.932 97 R HN 0.222 nan 8.270 nan 0.000 0.477 98 W N -0.119 120.885 121.300 -0.493 0.000 2.781 98 W HA 0.430 5.090 4.660 -0.000 0.000 0.333 98 W C -0.704 175.598 176.519 -0.362 0.000 1.047 98 W CA -0.815 56.221 57.345 -0.516 0.000 1.236 98 W CB 1.186 30.029 29.460 -1.028 0.000 1.394 98 W HN -0.177 nan 8.180 nan 0.000 0.466 99 N N 2.800 121.537 118.700 0.062 0.000 2.405 99 N HA 0.204 4.944 4.740 -0.000 0.000 0.299 99 N C -0.708 174.914 175.510 0.188 0.000 1.075 99 N CA -0.601 52.509 53.050 0.099 0.000 0.884 99 N CB 1.683 40.170 38.487 0.001 0.000 1.194 99 N HN 0.388 nan 8.380 nan 0.000 0.491 100 K N 3.552 123.990 120.400 0.064 0.000 2.383 100 K HA 0.115 4.435 4.320 -0.000 0.000 0.286 100 K C 0.941 177.390 176.600 -0.251 0.000 1.051 100 K CA -0.072 55.978 56.287 -0.395 0.000 0.974 100 K CB 0.559 32.727 32.500 -0.553 0.000 0.968 100 K HN 0.535 nan 8.250 nan 0.000 0.475 101 L N 3.566 124.629 121.223 -0.267 0.000 2.162 101 L HA 0.024 4.363 4.340 -0.000 0.000 0.205 101 L C 0.774 177.557 176.870 -0.146 0.000 1.086 101 L CA 0.268 55.040 54.840 -0.114 0.000 0.778 101 L CB 0.030 42.087 42.059 -0.004 0.000 0.928 101 L HN 0.877 nan 8.230 nan 0.000 0.446 102 C N -4.034 115.086 119.300 -0.299 0.000 3.165 102 C HA 0.483 4.943 4.460 -0.000 0.000 0.345 102 C C -0.689 174.080 174.990 -0.369 0.000 1.367 102 C CA -0.949 57.913 59.018 -0.261 0.000 1.205 102 C CB 1.291 28.941 27.740 -0.150 0.000 1.447 102 C HN 0.015 nan 8.230 nan 0.000 0.451 103 T N 2.319 116.711 114.554 -0.271 0.000 2.906 103 T HA 0.555 4.905 4.350 -0.000 0.000 0.302 103 T C -0.611 173.957 174.700 -0.220 0.000 1.002 103 T CA -0.243 61.703 62.100 -0.256 0.000 0.988 103 T CB 0.794 69.553 68.868 -0.183 0.000 0.972 103 T HN 0.680 nan 8.240 nan 0.000 0.447 104 L N 4.719 125.763 121.223 -0.298 0.000 2.278 104 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 104 L C 0.948 177.696 176.870 -0.204 0.000 1.072 104 L CA -0.557 54.085 54.840 -0.330 0.000 0.819 104 L CB 0.243 41.884 42.059 -0.697 0.000 1.176 104 L HN 0.713 nan 8.230 nan 0.000 0.435 105 N N 1.035 119.673 118.700 -0.103 0.000 2.497 105 N HA 0.067 4.807 4.740 -0.000 0.000 0.284 105 N C -0.390 175.117 175.510 -0.004 0.000 1.459 105 N CA -0.323 52.698 53.050 -0.048 0.000 0.899 105 N CB 0.642 39.109 38.487 -0.032 0.000 1.316 105 N HN 0.530 nan 8.380 nan 0.000 0.500 106 D N 0.611 121.032 120.400 0.035 0.000 2.224 106 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 106 D C 0.694 177.020 176.300 0.044 0.000 0.965 106 D CA 0.719 54.763 54.000 0.074 0.000 0.852 106 D CB 0.174 41.078 40.800 0.174 0.000 0.947 106 D HN 0.242 nan 8.370 nan 0.000 0.494 107 S N 0.348 116.068 115.700 0.032 0.000 2.560 107 S HA 0.012 4.482 4.470 -0.000 0.000 0.284 107 S C 0.926 175.519 174.600 -0.012 0.000 1.327 107 S CA -0.270 57.932 58.200 0.002 0.000 1.055 107 S CB 0.426 63.618 63.200 -0.013 0.000 0.868 107 S HN 0.229 nan 8.310 nan 0.000 0.506 108 K N 2.817 123.202 120.400 -0.025 0.000 2.387 108 K HA 0.362 4.682 4.320 -0.000 0.000 0.203 108 K C 0.577 177.153 176.600 -0.041 0.000 1.030 108 K CA -0.437 55.833 56.287 -0.028 0.000 1.099 108 K CB 0.503 32.987 32.500 -0.026 0.000 0.863 108 K HN 0.484 nan 8.250 nan 0.000 0.529 109 G N 0.265 109.035 108.800 -0.051 0.000 2.660 109 G HA2 0.322 4.282 3.960 -0.000 0.000 0.294 109 G HA3 0.322 4.282 3.960 -0.000 0.000 0.294 109 G C -1.054 173.817 174.900 -0.049 0.000 1.369 109 G CA -0.711 44.351 45.100 -0.064 0.000 0.912 109 G HN 0.036 nan 8.290 nan 0.000 0.479 110 S N -0.533 115.135 115.700 -0.054 0.000 2.561 110 S HA 0.095 4.565 4.470 -0.000 0.000 0.294 110 S C 0.304 174.951 174.600 0.077 0.000 1.294 110 S CA 0.074 58.265 58.200 -0.016 0.000 1.055 110 S CB 0.306 63.349 63.200 -0.262 0.000 0.819 110 S HN 0.390 nan 8.310 nan 0.000 0.503 111 L N 2.927 124.202 121.223 0.086 0.000 2.275 111 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 111 L C 0.101 177.020 176.870 0.082 0.000 1.046 111 L CA -0.380 54.497 54.840 0.063 0.000 0.805 111 L CB 0.651 42.688 42.059 -0.035 0.000 1.193 111 L HN 0.735 nan 8.230 nan 0.000 0.426 112 Y N 0.407 120.713 120.300 0.011 0.000 2.479 112 Y HA 0.163 4.713 4.550 -0.000 0.000 0.283 112 Y C 1.276 177.187 175.900 0.018 0.000 1.109 112 Y CA 0.109 58.253 58.100 0.073 0.000 1.239 112 Y CB 0.829 39.409 38.460 0.200 0.000 1.108 112 Y HN 0.553 nan 8.280 nan 0.000 0.548 113 S N -0.777 115.015 115.700 0.152 0.000 2.564 113 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 113 S C -1.813 172.803 174.600 0.026 0.000 1.124 113 S CA -0.574 57.676 58.200 0.085 0.000 0.869 113 S CB 1.449 64.722 63.200 0.122 0.000 1.105 113 S HN -0.256 nan 8.310 nan 0.000 0.472 114 V N 4.570 124.489 119.914 0.009 0.000 2.653 114 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 114 V C -1.426 174.666 176.094 -0.003 0.000 1.097 114 V CA -0.691 61.592 62.300 -0.029 0.000 0.908 114 V CB 2.029 33.783 31.823 -0.116 0.000 1.024 114 V HN 0.785 nan 8.190 nan 0.000 0.435 115 K N 4.069 124.527 120.400 0.097 0.000 2.427 115 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 115 K C -1.036 175.781 176.600 0.362 0.000 0.931 115 K CA -0.577 55.854 56.287 0.240 0.000 0.793 115 K CB 2.430 35.163 32.500 0.389 0.000 1.211 115 K HN 0.377 nan 8.250 nan 0.000 0.426 116 F N 1.185 121.296 119.950 0.267 0.000 2.399 116 F HA 0.323 4.850 4.527 -0.000 0.000 0.342 116 F C 1.142 176.724 175.800 -0.363 0.000 1.106 116 F CA -0.458 57.575 58.000 0.054 0.000 1.196 116 F CB 0.790 39.827 39.000 0.061 0.000 1.163 116 F HN 0.551 nan 8.300 nan 0.000 0.547 117 A N 4.488 126.901 122.820 -0.678 0.000 2.304 117 A HA 0.534 4.854 4.320 -0.000 0.000 0.271 117 A C -2.422 174.777 177.584 -0.641 0.000 1.091 117 A CA -1.608 49.456 52.037 -1.623 0.000 0.812 117 A CB -0.427 17.344 19.000 -2.049 0.000 1.056 117 A HN 0.514 nan 8.150 nan 0.000 0.489 118 P HA 0.059 nan 4.420 nan 0.000 0.261 118 P C 0.846 178.048 177.300 -0.163 0.000 1.173 118 P CA 0.959 63.984 63.100 -0.123 0.000 0.760 118 P CB 0.596 32.347 31.700 0.084 0.000 0.783 119 A N 4.527 127.342 122.820 -0.009 0.000 2.009 119 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 119 A C 1.814 179.426 177.584 0.046 0.000 1.175 119 A CA 1.934 54.025 52.037 0.090 0.000 0.651 119 A CB -1.502 17.609 19.000 0.186 0.000 0.815 119 A HN 0.798 nan 8.150 nan 0.000 0.459 120 H N -0.775 118.260 119.070 -0.059 0.000 2.567 120 H HA 0.097 4.653 4.556 -0.000 0.000 0.276 120 H C 0.989 176.269 175.328 -0.080 0.000 1.016 120 H CA 1.139 57.136 56.048 -0.086 0.000 1.186 120 H CB -0.409 29.265 29.762 -0.146 0.000 1.351 120 H HN 0.489 nan 8.280 nan 0.000 0.605 121 L N 0.372 121.250 121.223 -0.575 0.000 2.857 121 L HA 0.335 4.675 4.340 -0.000 0.000 0.249 121 L C 0.863 177.581 176.870 -0.254 0.000 1.172 121 L CA 0.163 54.723 54.840 -0.467 0.000 0.980 121 L CB 0.372 42.092 42.059 -0.566 0.000 1.299 121 L HN 0.552 nan 8.230 nan 0.000 0.535 122 G N 0.988 109.707 108.800 -0.134 0.000 2.728 122 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.294 122 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.294 122 G C -0.933 173.775 174.900 -0.320 0.000 1.342 122 G CA -0.821 44.243 45.100 -0.061 0.000 0.866 122 G HN -0.030 nan 8.290 nan 0.000 0.534 123 L N 0.986 121.904 121.223 -0.508 0.000 2.462 123 L HA 0.637 4.977 4.340 -0.000 0.000 0.283 123 L C 0.594 177.240 176.870 -0.373 0.000 1.166 123 L CA 0.491 54.868 54.840 -0.772 0.000 0.964 123 L CB -0.318 41.262 42.059 -0.799 0.000 1.294 123 L HN 0.663 nan 8.230 nan 0.000 0.449 124 K N 3.881 124.168 120.400 -0.188 0.000 2.385 124 K HA 0.793 5.113 4.320 -0.000 0.000 0.248 124 K C -1.566 175.203 176.600 0.282 0.000 0.955 124 K CA -0.866 55.442 56.287 0.035 0.000 0.816 124 K CB 1.720 34.116 32.500 -0.173 0.000 1.250 124 K HN 0.407 nan 8.250 nan 0.000 0.434 125 L N -0.724 120.790 121.223 0.486 0.000 2.491 125 L HA 0.946 5.286 4.340 -0.000 0.000 0.254 125 L C -1.705 175.516 176.870 0.585 0.000 1.048 125 L CA -0.826 54.317 54.840 0.505 0.000 0.855 125 L CB 1.609 43.853 42.059 0.309 0.000 1.466 125 L HN 0.593 nan 8.230 nan 0.000 0.409 126 A N 0.032 123.172 122.820 0.533 0.000 2.515 126 A HA 0.943 5.262 4.320 -0.000 0.000 0.298 126 A C -0.628 177.042 177.584 0.143 0.000 1.059 126 A CA -0.030 52.194 52.037 0.312 0.000 0.698 126 A CB 1.229 20.284 19.000 0.091 0.000 1.289 126 A HN 1.787 nan 8.150 nan 0.000 0.404 127 C N 0.372 119.725 119.300 0.088 0.000 3.090 127 C HA 0.937 5.397 4.460 -0.000 0.000 0.305 127 C C -1.268 173.717 174.990 -0.009 0.000 1.292 127 C CA -0.876 58.163 59.018 0.035 0.000 1.482 127 C CB 0.628 28.387 27.740 0.032 0.000 1.897 127 C HN 1.246 nan 8.230 nan 0.000 0.469 128 L N 1.329 122.537 121.223 -0.025 0.000 2.445 128 L HA 0.929 5.269 4.340 -0.000 0.000 0.262 128 L C 0.118 176.895 176.870 -0.155 0.000 0.974 128 L CA 0.660 55.445 54.840 -0.092 0.000 0.822 128 L CB 2.038 44.072 42.059 -0.042 0.000 1.339 128 L HN 1.327 nan 8.230 nan 0.000 0.409 129 G N 2.289 110.878 108.800 -0.352 0.000 3.195 129 G HA2 0.215 4.175 3.960 -0.000 0.000 0.217 129 G HA3 0.215 4.175 3.960 -0.000 0.000 0.217 129 G C 0.031 174.426 174.900 -0.842 0.000 1.166 129 G CA 0.057 44.933 45.100 -0.374 0.000 0.812 129 G HN 0.625 nan 8.290 nan 0.000 0.617 130 N N 0.602 119.062 118.700 -0.398 0.000 2.135 130 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 130 N C 1.294 176.637 175.510 -0.278 0.000 1.027 130 N CA 1.313 54.167 53.050 -0.328 0.000 0.849 130 N CB 0.038 38.459 38.487 -0.110 0.000 1.002 130 N HN 0.547 nan 8.380 nan 0.000 0.425 131 D N 0.368 120.643 120.400 -0.208 0.000 2.400 131 D HA -0.017 4.623 4.640 -0.000 0.000 0.242 131 D C 1.107 177.322 176.300 -0.140 0.000 1.077 131 D CA 0.527 54.445 54.000 -0.136 0.000 0.943 131 D CB -1.029 39.713 40.800 -0.097 0.000 0.882 131 D HN 0.259 nan 8.370 nan 0.000 0.529 132 G N 0.084 108.746 108.800 -0.231 0.000 2.309 132 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 132 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 132 G C 0.148 174.993 174.900 -0.092 0.000 1.002 132 G CA 0.512 45.536 45.100 -0.126 0.000 0.786 132 G HN 0.536 nan 8.290 nan 0.000 0.511 133 I N 0.129 120.619 120.570 -0.132 0.000 2.354 133 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 133 I C 0.685 176.728 176.117 -0.125 0.000 0.989 133 I CA -0.866 60.372 61.300 -0.103 0.000 1.188 133 I CB 1.611 39.562 38.000 -0.082 0.000 1.342 133 I HN 0.051 nan 8.210 nan 0.000 0.457 134 L N 7.119 128.251 121.223 -0.152 0.000 2.395 134 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 134 L C -0.369 176.401 176.870 -0.167 0.000 1.133 134 L CA -0.311 54.413 54.840 -0.193 0.000 0.812 134 L CB 0.569 42.420 42.059 -0.346 0.000 1.125 134 L HN 0.648 nan 8.230 nan 0.000 0.452 135 R N 4.906 125.333 120.500 -0.123 0.000 2.533 135 R HA 0.520 4.860 4.340 -0.000 0.000 0.288 135 R C -1.602 174.632 176.300 -0.110 0.000 1.039 135 R CA -0.663 55.353 56.100 -0.141 0.000 0.909 135 R CB 1.875 32.168 30.300 -0.012 0.000 1.195 135 R HN 0.562 nan 8.270 nan 0.000 0.438 136 L N 3.497 124.590 121.223 -0.217 0.000 2.317 136 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 136 L C -1.024 175.726 176.870 -0.201 0.000 1.024 136 L CA -0.884 53.943 54.840 -0.022 0.000 0.810 136 L CB 1.117 43.210 42.059 0.057 0.000 1.240 136 L HN 0.515 nan 8.230 nan 0.000 0.427 137 Y N 0.295 120.733 120.300 0.230 0.000 2.425 137 Y HA 0.391 4.941 4.550 -0.000 0.000 0.344 137 Y C -0.750 175.374 175.900 0.374 0.000 0.969 137 Y CA -0.800 57.479 58.100 0.299 0.000 1.052 137 Y CB 2.143 40.802 38.460 0.332 0.000 1.215 137 Y HN 0.515 nan 8.280 nan 0.000 0.451 138 D N 1.327 121.924 120.400 0.328 0.000 2.498 138 D HA 0.585 5.225 4.640 -0.000 0.000 0.247 138 D C -0.875 175.200 176.300 -0.375 0.000 1.070 138 D CA -0.600 53.398 54.000 -0.003 0.000 0.842 138 D CB 1.751 42.519 40.800 -0.052 0.000 1.361 138 D HN 0.596 nan 8.370 nan 0.000 0.484 139 A N 2.856 125.123 122.820 -0.922 0.000 3.078 139 A HA 0.203 4.523 4.320 -0.000 0.000 0.279 139 A C 1.294 178.563 177.584 -0.525 0.000 1.594 139 A CA -0.241 51.102 52.037 -1.157 0.000 1.301 139 A CB -0.781 17.323 19.000 -1.492 0.000 1.162 139 A HN 0.743 nan 8.150 nan 0.000 0.585 140 L N -0.189 120.837 121.223 -0.329 0.000 2.197 140 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 140 L C 1.473 178.248 176.870 -0.158 0.000 1.095 140 L CA 1.418 56.145 54.840 -0.189 0.000 0.764 140 L CB -0.004 41.983 42.059 -0.119 0.000 0.897 140 L HN 0.732 nan 8.230 nan 0.000 0.436 141 E N 0.078 120.170 120.200 -0.181 0.000 2.916 141 E HA 0.147 4.497 4.350 -0.000 0.000 0.217 141 E C -1.833 174.687 176.600 -0.132 0.000 1.100 141 E CA -1.820 54.505 56.400 -0.125 0.000 0.891 141 E CB 0.972 30.615 29.700 -0.095 0.000 1.311 141 E HN -0.005 nan 8.360 nan 0.000 0.421 142 P HA -0.148 nan 4.420 nan 0.000 0.223 142 P C 0.960 178.236 177.300 -0.041 0.000 1.140 142 P CA 0.870 63.928 63.100 -0.069 0.000 0.783 142 P CB 0.284 31.993 31.700 0.015 0.000 0.759 143 S N -1.080 114.592 115.700 -0.047 0.000 2.382 143 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 143 S C 1.005 175.589 174.600 -0.026 0.000 1.027 143 S CA 1.040 59.220 58.200 -0.033 0.000 0.991 143 S CB -0.443 62.736 63.200 -0.035 0.000 0.823 143 S HN 0.247 nan 8.310 nan 0.000 0.469 144 D N 0.406 120.783 120.400 -0.037 0.000 2.440 144 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 144 D C 0.126 176.411 176.300 -0.025 0.000 1.180 144 D CA -0.226 53.762 54.000 -0.020 0.000 0.894 144 D CB 0.841 41.630 40.800 -0.017 0.000 1.111 144 D HN 0.100 nan 8.370 nan 0.000 0.544 145 L N 3.138 124.377 121.223 0.026 0.000 2.675 145 L HA 0.099 4.439 4.340 -0.000 0.000 0.238 145 L C 2.135 179.168 176.870 0.271 0.000 1.155 145 L CA 0.283 55.186 54.840 0.105 0.000 0.881 145 L CB -0.007 42.152 42.059 0.167 0.000 1.008 145 L HN 0.151 nan 8.230 nan 0.000 0.443 146 R N -0.354 120.245 120.500 0.165 0.000 2.189 146 R HA 0.056 4.396 4.340 -0.000 0.000 0.203 146 R C 0.826 177.292 176.300 0.278 0.000 1.012 146 R CA 0.259 56.481 56.100 0.203 0.000 1.015 146 R CB 0.236 30.587 30.300 0.086 0.000 0.938 146 R HN 0.266 nan 8.270 nan 0.000 0.472 147 S N 0.385 116.169 115.700 0.141 0.000 2.411 147 S HA 0.261 4.731 4.470 -0.000 0.000 0.294 147 S C -1.081 173.534 174.600 0.025 0.000 1.115 147 S CA -0.706 57.557 58.200 0.105 0.000 1.071 147 S CB 0.239 63.448 63.200 0.015 0.000 0.967 147 S HN 0.124 nan 8.310 nan 0.000 0.488 148 W N 1.724 123.040 121.300 0.027 0.000 2.532 148 W HA 0.468 5.128 4.660 -0.000 0.000 0.321 148 W C -0.104 176.489 176.519 0.124 0.000 1.037 148 W CA -0.534 56.854 57.345 0.072 0.000 1.220 148 W CB 1.723 31.219 29.460 0.061 0.000 1.361 148 W HN 0.474 nan 8.180 nan 0.000 0.468 149 T N 3.754 118.463 114.554 0.258 0.000 2.902 149 T HA 0.326 4.676 4.350 -0.000 0.000 0.283 149 T C -0.760 174.062 174.700 0.203 0.000 1.009 149 T CA -0.726 61.488 62.100 0.190 0.000 1.051 149 T CB 1.173 70.078 68.868 0.062 0.000 0.999 149 T HN 0.201 nan 8.240 nan 0.000 0.474 150 L N 3.486 124.765 121.223 0.094 0.000 2.385 150 L HA 0.265 4.605 4.340 -0.000 0.000 0.285 150 L C 1.310 178.076 176.870 -0.174 0.000 1.125 150 L CA 0.656 55.366 54.840 -0.218 0.000 0.890 150 L CB -0.320 41.637 42.059 -0.171 0.000 1.251 150 L HN 0.733 nan 8.230 nan 0.000 0.445 151 T N 1.364 115.811 114.554 -0.179 0.000 3.023 151 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 151 T C 0.555 175.185 174.700 -0.116 0.000 1.093 151 T CA 1.090 63.131 62.100 -0.098 0.000 1.129 151 T CB -0.064 68.782 68.868 -0.036 0.000 0.899 151 T HN 0.584 nan 8.240 nan 0.000 0.491 152 S N -0.498 115.091 115.700 -0.184 0.000 2.565 152 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 152 S C -2.042 172.443 174.600 -0.193 0.000 1.144 152 S CA -0.879 57.227 58.200 -0.157 0.000 0.849 152 S CB 1.453 64.577 63.200 -0.126 0.000 1.103 152 S HN 0.244 nan 8.310 nan 0.000 0.455 156 V N 1.744 121.692 119.914 0.057 0.000 2.358 156 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 156 V C 0.995 177.148 176.094 0.100 0.000 1.047 156 V CA 1.050 63.425 62.300 0.125 0.000 1.035 156 V CB -0.205 31.685 31.823 0.113 0.000 0.658 156 V HN 0.526 nan 8.190 nan 0.000 0.452 157 L N 0.620 121.891 121.223 0.079 0.000 2.309 157 L HA 0.269 4.609 4.340 -0.000 0.000 0.282 157 L C 1.613 178.505 176.870 0.037 0.000 1.036 157 L CA -0.021 54.856 54.840 0.061 0.000 0.806 157 L CB 1.822 43.933 42.059 0.086 0.000 1.220 157 L HN 0.263 nan 8.230 nan 0.000 0.429 158 S N 3.726 119.441 115.700 0.025 0.000 2.383 158 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 158 S C 0.526 175.133 174.600 0.011 0.000 1.030 158 S CA 0.728 58.937 58.200 0.016 0.000 1.002 158 S CB -0.446 62.760 63.200 0.009 0.000 0.829 158 S HN 0.583 nan 8.310 nan 0.000 0.467 159 I N -3.299 117.277 120.570 0.011 0.000 2.918 159 I HA 0.561 4.731 4.170 -0.000 0.000 0.301 159 I C -3.449 172.677 176.117 0.014 0.000 1.312 159 I CA -2.959 58.345 61.300 0.007 0.000 1.007 159 I CB 2.274 40.274 38.000 0.001 0.000 1.281 159 I HN -0.300 nan 8.210 nan 0.000 0.440 160 P HA 0.340 nan 4.420 nan 0.000 0.208 160 P C -2.369 174.939 177.300 0.014 0.000 1.863 160 P CA -1.373 61.743 63.100 0.027 0.000 1.037 160 P CB -0.098 31.605 31.700 0.006 0.000 1.881 161 P HA 0.163 nan 4.420 nan 0.000 0.245 161 P C -0.611 176.685 177.300 -0.007 0.000 1.670 161 P CA 0.332 63.429 63.100 -0.005 0.000 1.146 161 P CB -0.097 31.597 31.700 -0.009 0.000 1.954 162 A N 2.330 125.144 122.820 -0.010 0.000 2.569 162 A HA 0.281 4.601 4.320 -0.000 0.000 0.282 162 A C 0.662 178.210 177.584 -0.060 0.000 1.165 162 A CA -0.669 51.359 52.037 -0.015 0.000 0.747 162 A CB 0.599 19.611 19.000 0.019 0.000 1.215 162 A HN 0.263 nan 8.150 nan 0.000 0.431 163 N N 1.040 119.696 118.700 -0.074 0.000 2.244 163 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 163 N C 0.311 175.621 175.510 -0.333 0.000 1.047 163 N CA 1.147 54.098 53.050 -0.166 0.000 0.870 163 N CB 0.275 38.716 38.487 -0.076 0.000 1.041 163 N HN 0.763 nan 8.380 nan 0.000 0.448 164 H N -0.555 118.520 119.070 0.009 0.000 3.480 164 H HA 0.306 4.862 4.556 -0.000 0.000 0.257 164 H C -0.479 174.861 175.328 0.019 0.000 1.196 164 H CA -0.253 55.804 56.048 0.015 0.000 1.100 164 H CB 0.636 30.405 29.762 0.012 0.000 1.683 164 H HN 0.112 nan 8.280 nan 0.000 0.702 165 L N 2.882 124.159 121.223 0.091 0.000 2.456 165 L HA 0.053 4.393 4.340 -0.000 0.000 0.277 165 L C 0.558 177.453 176.870 0.042 0.000 1.124 165 L CA 0.168 55.039 54.840 0.053 0.000 0.880 165 L CB 0.333 42.404 42.059 0.020 0.000 1.192 165 L HN 0.026 nan 8.230 nan 0.000 0.463 166 Q N 2.916 122.744 119.800 0.047 0.000 3.130 166 Q HA -0.086 4.254 4.340 -0.000 0.000 0.382 166 Q C -0.027 175.962 176.000 -0.018 0.000 1.060 166 Q CA 0.614 56.440 55.803 0.038 0.000 1.211 166 Q CB -0.045 28.708 28.738 0.024 0.000 1.041 166 Q HN 0.742 nan 8.270 nan 0.000 0.440 167 S N 1.577 117.271 115.700 -0.010 0.000 2.540 167 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 167 S C -1.315 173.157 174.600 -0.213 0.000 1.123 167 S CA -1.093 57.014 58.200 -0.155 0.000 0.907 167 S CB 2.813 65.963 63.200 -0.083 0.000 1.081 167 S HN 0.509 nan 8.310 nan 0.000 0.476 168 D N 0.096 120.179 120.400 -0.528 0.000 2.661 168 D HA 0.704 5.344 4.640 -0.000 0.000 0.228 168 D C -1.817 173.984 176.300 -0.832 0.000 1.210 168 D CA -0.339 53.412 54.000 -0.416 0.000 0.826 168 D CB 1.842 42.553 40.800 -0.150 0.000 1.542 168 D HN 0.452 nan 8.370 nan 0.000 0.447 169 F N 0.336 120.131 119.950 -0.258 0.000 2.591 169 F HA 0.562 5.089 4.527 -0.000 0.000 0.309 169 F C -0.259 175.532 175.800 -0.014 0.000 1.098 169 F CA -0.598 57.306 58.000 -0.160 0.000 0.937 169 F CB 1.800 40.670 39.000 -0.216 0.000 1.250 169 F HN 0.243 nan 8.300 nan 0.000 0.447 170 C N 2.495 121.873 119.300 0.130 0.000 3.090 170 C HA 0.856 5.316 4.460 -0.000 0.000 0.305 170 C C -0.814 174.219 174.990 0.073 0.000 1.292 170 C CA -1.194 57.885 59.018 0.101 0.000 1.482 170 C CB 1.935 29.708 27.740 0.055 0.000 1.897 170 C HN 0.711 nan 8.230 nan 0.000 0.469 171 L N 1.402 122.669 121.223 0.072 0.000 2.393 171 L HA 0.810 5.150 4.340 -0.000 0.000 0.260 171 L C -0.395 176.525 176.870 0.084 0.000 1.002 171 L CA -0.126 54.727 54.840 0.023 0.000 0.818 171 L CB 2.069 44.111 42.059 -0.028 0.000 1.369 171 L HN 0.715 nan 8.230 nan 0.000 0.412 172 S N 0.646 116.389 115.700 0.071 0.000 2.481 172 S HA 0.359 4.829 4.470 -0.000 0.000 0.262 172 S C -1.414 173.309 174.600 0.205 0.000 1.061 172 S CA -0.653 57.682 58.200 0.224 0.000 1.039 172 S CB 0.462 63.857 63.200 0.325 0.000 1.170 172 S HN 0.437 nan 8.310 nan 0.000 0.437 173 W N 2.545 123.898 121.300 0.089 0.000 1.992 173 W HA 0.433 5.093 4.660 -0.000 0.000 0.360 173 W C 1.008 177.286 176.519 -0.402 0.000 1.369 173 W CA -0.400 56.887 57.345 -0.096 0.000 1.403 173 W CB 0.287 29.715 29.460 -0.054 0.000 1.215 173 W HN 0.651 nan 8.180 nan 0.000 0.643 174 C N 4.078 123.064 119.300 -0.522 0.000 2.303 174 C HA 0.276 4.735 4.460 -0.000 0.000 0.341 174 C C -0.879 173.900 174.990 -0.353 0.000 1.244 174 C CA -2.061 56.228 59.018 -1.214 0.000 1.765 174 C CB -0.368 26.541 27.740 -1.385 0.000 2.379 174 C HN 0.427 nan 8.230 nan 0.000 0.530 175 P HA -0.092 nan 4.420 nan 0.000 0.214 175 P C 0.650 177.940 177.300 -0.016 0.000 1.163 175 P CA 0.957 64.052 63.100 -0.009 0.000 0.883 175 P CB -0.070 31.657 31.700 0.045 0.000 0.788 176 S N 0.012 115.683 115.700 -0.048 0.000 3.074 176 S HA -0.148 4.322 4.470 -0.000 0.000 0.359 176 S C 1.556 175.979 174.600 -0.294 0.000 1.207 176 S CA -0.009 58.147 58.200 -0.073 0.000 1.061 176 S CB -0.130 63.082 63.200 0.020 0.000 0.769 176 S HN 0.159 nan 8.310 nan 0.000 0.512 177 R N 4.013 124.148 120.500 -0.609 0.000 2.153 177 R HA 0.015 4.355 4.340 -0.000 0.000 0.218 177 R C 0.330 176.085 176.300 -0.908 0.000 1.072 177 R CA 1.188 56.433 56.100 -1.425 0.000 0.990 177 R CB -0.244 29.351 30.300 -1.174 0.000 0.889 177 R HN 0.595 nan 8.270 nan 0.000 0.452 178 F N 1.552 121.357 119.950 -0.242 0.000 2.954 178 F HA 0.386 4.912 4.527 -0.000 0.000 0.300 178 F C -0.004 175.775 175.800 -0.034 0.000 1.206 178 F CA -0.304 57.638 58.000 -0.098 0.000 1.345 178 F CB 0.385 39.357 39.000 -0.047 0.000 1.206 178 F HN -0.032 nan 8.300 nan 0.000 0.537 179 S N 0.886 116.627 115.700 0.069 0.000 2.535 179 S HA 0.420 4.890 4.470 -0.000 0.000 0.272 179 S C -2.880 171.789 174.600 0.116 0.000 1.149 179 S CA -1.349 56.919 58.200 0.113 0.000 0.888 179 S CB 1.371 64.640 63.200 0.114 0.000 1.110 179 S HN -0.026 nan 8.310 nan 0.000 0.463 180 P HA 0.010 nan 4.420 nan 0.000 0.261 180 P C -0.284 177.093 177.300 0.128 0.000 1.183 180 P CA 0.157 63.335 63.100 0.130 0.000 0.761 180 P CB 0.108 31.885 31.700 0.128 0.000 0.785 181 E N 4.402 124.684 120.200 0.136 0.000 2.652 181 E HA -0.078 4.272 4.350 -0.000 0.000 0.255 181 E C -0.231 176.452 176.600 0.139 0.000 0.952 181 E CA 0.439 56.921 56.400 0.138 0.000 0.947 181 E CB 0.129 29.900 29.700 0.119 0.000 0.912 181 E HN 0.470 nan 8.360 nan 0.000 0.489 182 K N 2.735 123.203 120.400 0.113 0.000 2.610 182 K HA 0.445 4.765 4.320 -0.000 0.000 0.278 182 K C -1.641 174.906 176.600 -0.088 0.000 0.964 182 K CA -0.972 55.351 56.287 0.061 0.000 0.859 182 K CB 0.734 33.291 32.500 0.095 0.000 1.434 182 K HN 0.297 nan 8.250 nan 0.000 0.410 183 L N -1.813 119.369 121.223 -0.067 0.000 2.415 183 L HA 0.922 5.262 4.340 -0.000 0.000 0.256 183 L C -1.092 175.871 176.870 0.156 0.000 1.010 183 L CA -0.916 53.827 54.840 -0.161 0.000 0.826 183 L CB 1.704 43.320 42.059 -0.737 0.000 1.405 183 L HN 0.864 nan 8.230 nan 0.000 0.410 184 A N 1.327 124.323 122.820 0.294 0.000 2.312 184 A HA 0.919 5.239 4.320 -0.000 0.000 0.326 184 A C -0.758 176.888 177.584 0.104 0.000 1.172 184 A CA -0.627 51.576 52.037 0.276 0.000 0.821 184 A CB 1.381 20.572 19.000 0.318 0.000 1.166 184 A HN 0.765 nan 8.150 nan 0.000 0.493 185 V N 1.620 121.588 119.914 0.090 0.000 2.709 185 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 185 V C -0.048 176.047 176.094 0.002 0.000 1.062 185 V CA -0.293 62.038 62.300 0.051 0.000 0.901 185 V CB 2.111 33.990 31.823 0.093 0.000 1.003 185 V HN 1.149 nan 8.190 nan 0.000 0.425 186 S N 3.117 118.799 115.700 -0.030 0.000 2.519 186 S HA 0.900 5.370 4.470 -0.000 0.000 0.309 186 S C -0.569 173.939 174.600 -0.153 0.000 1.100 186 S CA -0.219 57.904 58.200 -0.129 0.000 1.059 186 S CB 1.811 64.899 63.200 -0.186 0.000 1.008 186 S HN 1.498 nan 8.310 nan 0.000 0.478 187 A N 4.806 127.489 122.820 -0.227 0.000 2.375 187 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 187 A C 0.532 177.829 177.584 -0.478 0.000 1.160 187 A CA -0.807 50.976 52.037 -0.424 0.000 0.747 187 A CB -0.104 18.852 19.000 -0.072 0.000 1.170 187 A HN 1.369 nan 8.150 nan 0.000 0.458 188 L N 0.053 120.856 121.223 -0.700 0.000 5.712 188 L HA -0.402 3.938 4.340 -0.000 0.000 0.053 188 L C 2.214 178.899 176.870 -0.309 0.000 2.787 188 L CA 2.013 56.584 54.840 -0.449 0.000 1.527 188 L CB -0.830 41.038 42.059 -0.318 0.000 2.908 188 L HN 0.954 nan 8.230 nan 0.000 0.994 189 E N 0.143 120.214 120.200 -0.215 0.000 2.400 189 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 189 E C 0.432 176.932 176.600 -0.168 0.000 1.012 189 E CA -0.048 56.258 56.400 -0.156 0.000 0.875 189 E CB 0.120 29.770 29.700 -0.084 0.000 0.859 189 E HN 0.394 nan 8.360 nan 0.000 0.498 190 Q N 0.952 120.647 119.800 -0.175 0.000 2.354 190 Q HA 0.461 4.801 4.340 -0.000 0.000 0.244 190 Q C -0.598 175.269 176.000 -0.222 0.000 0.969 190 Q CA 0.047 55.759 55.803 -0.152 0.000 0.885 190 Q CB 1.661 30.338 28.738 -0.102 0.000 1.241 190 Q HN 0.284 nan 8.270 nan 0.000 0.461 191 A N 2.947 125.643 122.820 -0.207 0.000 2.599 191 A HA 0.522 4.842 4.320 -0.000 0.000 0.281 191 A C -0.499 176.980 177.584 -0.176 0.000 1.137 191 A CA -0.662 51.228 52.037 -0.246 0.000 0.767 191 A CB 0.212 18.958 19.000 -0.424 0.000 1.266 191 A HN 0.653 nan 8.150 nan 0.000 0.420 192 I N -0.525 119.986 120.570 -0.099 0.000 2.693 192 I HA 0.789 4.959 4.170 -0.000 0.000 0.303 192 I C -0.887 175.203 176.117 -0.045 0.000 1.025 192 I CA -1.249 59.989 61.300 -0.105 0.000 1.086 192 I CB 1.932 39.849 38.000 -0.137 0.000 1.268 192 I HN 0.384 nan 8.210 nan 0.000 0.440 193 I N 3.933 124.450 120.570 -0.089 0.000 2.412 193 I HA 0.380 4.550 4.170 -0.000 0.000 0.296 193 I C -1.165 174.908 176.117 -0.074 0.000 0.987 193 I CA -0.613 60.716 61.300 0.048 0.000 1.180 193 I CB 1.593 39.655 38.000 0.103 0.000 1.340 193 I HN 0.493 nan 8.210 nan 0.000 0.455 194 Y N 4.107 124.444 120.300 0.061 0.000 2.377 194 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 194 Y C 0.015 175.951 175.900 0.060 0.000 1.011 194 Y CA -0.448 57.671 58.100 0.031 0.000 1.093 194 Y CB 1.770 40.205 38.460 -0.042 0.000 1.201 194 Y HN 0.466 nan 8.280 nan 0.000 0.455 195 Q N 2.311 122.230 119.800 0.198 0.000 2.375 195 Q HA 0.501 4.841 4.340 -0.000 0.000 0.271 195 Q C -1.072 175.030 176.000 0.170 0.000 1.074 195 Q CA -1.384 54.523 55.803 0.175 0.000 0.808 195 Q CB 1.508 30.343 28.738 0.161 0.000 1.327 195 Q HN 0.597 nan 8.270 nan 0.000 0.441 196 R N 1.736 122.324 120.500 0.146 0.000 2.404 196 R HA 0.292 4.632 4.340 -0.000 0.000 0.315 196 R C -0.050 176.347 176.300 0.163 0.000 1.032 196 R CA 0.623 56.797 56.100 0.124 0.000 0.992 196 R CB 0.285 30.650 30.300 0.107 0.000 0.959 196 R HN 0.706 nan 8.270 nan 0.000 0.428 197 G N 2.453 111.393 108.800 0.234 0.000 2.634 197 G HA2 0.041 4.001 3.960 -0.000 0.000 0.255 197 G HA3 0.041 4.001 3.960 -0.000 0.000 0.255 197 G C 0.011 175.019 174.900 0.179 0.000 1.205 197 G CA -0.562 44.737 45.100 0.333 0.000 0.884 197 G HN 0.703 nan 8.290 nan 0.000 0.549 198 K N -0.096 120.384 120.400 0.132 0.000 2.362 198 K HA -0.065 4.255 4.320 -0.000 0.000 0.200 198 K C 1.286 177.938 176.600 0.086 0.000 1.046 198 K CA 1.190 57.531 56.287 0.089 0.000 0.952 198 K CB 0.171 32.708 32.500 0.062 0.000 0.753 198 K HN 0.681 nan 8.250 nan 0.000 0.466 199 D N -0.469 120.003 120.400 0.119 0.000 2.319 199 D HA 0.009 4.649 4.640 -0.000 0.000 0.230 199 D C 1.135 177.487 176.300 0.086 0.000 1.094 199 D CA 0.712 54.775 54.000 0.105 0.000 0.856 199 D CB 0.329 41.211 40.800 0.138 0.000 0.915 199 D HN 0.266 nan 8.370 nan 0.000 0.517 200 G N 0.690 109.536 108.800 0.078 0.000 2.234 200 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 200 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 200 G C 0.355 175.264 174.900 0.014 0.000 0.987 200 G CA 0.429 45.555 45.100 0.043 0.000 0.625 200 G HN 0.466 nan 8.290 nan 0.000 0.532 201 K N -0.175 120.223 120.400 -0.003 0.000 2.148 201 K HA 0.751 5.071 4.320 -0.000 0.000 0.239 201 K C 0.456 176.889 176.600 -0.278 0.000 1.018 201 K CA -0.828 55.380 56.287 -0.133 0.000 0.923 201 K CB 1.149 33.548 32.500 -0.168 0.000 1.117 201 K HN 0.128 nan 8.250 nan 0.000 0.477 202 L N 1.738 122.769 121.223 -0.320 0.000 2.379 202 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 202 L C -0.123 176.473 176.870 -0.457 0.000 1.084 202 L CA -0.451 54.262 54.840 -0.211 0.000 0.802 202 L CB 0.670 42.703 42.059 -0.044 0.000 1.175 202 L HN 0.521 nan 8.230 nan 0.000 0.448 203 H N 0.697 119.882 119.070 0.193 0.000 2.996 203 H HA 0.240 4.796 4.556 -0.000 0.000 0.368 203 H C -1.012 174.289 175.328 -0.045 0.000 1.185 203 H CA -0.643 55.462 56.048 0.096 0.000 1.160 203 H CB 2.238 32.029 29.762 0.048 0.000 1.820 203 H HN 0.163 nan 8.280 nan 0.000 0.547 204 V N 2.200 122.065 119.914 -0.081 0.000 2.381 204 V HA 0.108 4.228 4.120 -0.000 0.000 0.257 204 V C 1.319 177.324 176.094 -0.148 0.000 1.057 204 V CA 0.355 62.428 62.300 -0.378 0.000 1.013 204 V CB 0.014 31.621 31.823 -0.361 0.000 1.069 204 V HN 0.937 nan 8.190 nan 0.000 0.484 205 A N 3.911 126.668 122.820 -0.106 0.000 2.021 205 A HA 0.682 5.002 4.320 -0.000 0.000 0.216 205 A C 1.113 178.679 177.584 -0.029 0.000 1.163 205 A CA 1.060 53.087 52.037 -0.018 0.000 0.676 205 A CB 0.147 19.178 19.000 0.051 0.000 0.818 205 A HN 1.198 nan 8.150 nan 0.000 0.453 206 A N -1.378 121.401 122.820 -0.069 0.000 2.564 206 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 206 A C -1.268 176.258 177.584 -0.096 0.000 1.102 206 A CA -0.705 51.298 52.037 -0.057 0.000 0.660 206 A CB 0.799 19.787 19.000 -0.020 0.000 1.283 206 A HN 0.095 nan 8.150 nan 0.000 0.430 207 K N 0.222 120.572 120.400 -0.083 0.000 2.498 207 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 207 K C -1.591 174.933 176.600 -0.126 0.000 0.933 207 K CA -0.524 55.699 56.287 -0.107 0.000 0.806 207 K CB 2.218 34.674 32.500 -0.074 0.000 1.301 207 K HN 0.535 nan 8.250 nan 0.000 0.432 208 L N 4.636 125.716 121.223 -0.238 0.000 2.259 208 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 208 L C -2.017 174.830 176.870 -0.038 0.000 1.051 208 L CA -1.778 52.801 54.840 -0.435 0.000 0.824 208 L CB 0.526 41.917 42.059 -1.113 0.000 1.206 208 L HN 0.335 nan 8.230 nan 0.000 0.429 209 P HA 0.369 nan 4.420 nan 0.000 0.281 209 P C 0.547 177.941 177.300 0.156 0.000 1.264 209 P CA 0.045 63.238 63.100 0.155 0.000 0.824 209 P CB 2.253 34.011 31.700 0.096 0.000 1.092 210 G N -0.059 108.769 108.800 0.046 0.000 2.307 210 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 210 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 210 G C -0.170 174.648 174.900 -0.136 0.000 1.005 210 G CA -0.306 44.752 45.100 -0.071 0.000 0.634 210 G HN 0.681 nan 8.290 nan 0.000 0.496 211 H N 1.650 120.729 119.070 0.015 0.000 3.091 211 H HA 0.432 4.988 4.556 -0.000 0.000 0.289 211 H C 1.295 176.597 175.328 -0.044 0.000 0.995 211 H CA 0.835 56.868 56.048 -0.024 0.000 1.461 211 H CB 0.861 30.592 29.762 -0.051 0.000 1.510 211 H HN 0.294 nan 8.280 nan 0.000 0.546 212 K N 2.074 122.487 120.400 0.023 0.000 2.404 212 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 212 K C 0.130 176.722 176.600 -0.014 0.000 1.023 212 K CA 0.288 56.572 56.287 -0.005 0.000 1.094 212 K CB 0.399 32.883 32.500 -0.026 0.000 0.841 212 K HN 0.682 nan 8.250 nan 0.000 0.523 213 S N -1.104 114.589 115.700 -0.012 0.000 2.680 213 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 213 S C -0.850 173.700 174.600 -0.084 0.000 1.189 213 S CA -1.072 57.097 58.200 -0.052 0.000 0.909 213 S CB 0.352 63.515 63.200 -0.061 0.000 1.227 213 S HN 0.024 nan 8.310 nan 0.000 0.501 214 L N 1.419 122.564 121.223 -0.130 0.000 2.667 214 L HA 0.140 4.480 4.340 -0.000 0.000 0.278 214 L C -0.258 176.486 176.870 -0.210 0.000 1.217 214 L CA 0.279 55.006 54.840 -0.189 0.000 0.935 214 L CB -0.537 41.402 42.059 -0.200 0.000 1.193 214 L HN 0.482 nan 8.230 nan 0.000 0.493 215 I N 5.176 125.602 120.570 -0.240 0.000 2.363 215 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 215 I C 1.209 177.194 176.117 -0.220 0.000 1.075 215 I CA -0.382 60.776 61.300 -0.237 0.000 1.333 215 I CB 0.912 38.710 38.000 -0.336 0.000 1.415 215 I HN 0.634 nan 8.210 nan 0.000 0.502 216 R N 2.993 123.356 120.500 -0.228 0.000 2.161 216 R HA 0.119 4.459 4.340 -0.000 0.000 0.213 216 R C 0.501 176.774 176.300 -0.046 0.000 1.055 216 R CA 0.367 56.344 56.100 -0.206 0.000 0.996 216 R CB -0.051 29.980 30.300 -0.448 0.000 0.901 216 R HN 0.635 nan 8.270 nan 0.000 0.456 217 S N 0.010 115.683 115.700 -0.046 0.000 2.548 217 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 217 S C -1.145 173.465 174.600 0.017 0.000 1.150 217 S CA -0.936 57.277 58.200 0.021 0.000 0.907 217 S CB 0.894 64.132 63.200 0.064 0.000 1.108 217 S HN 0.215 nan 8.310 nan 0.000 0.459 218 I N 1.140 121.741 120.570 0.051 0.000 2.582 218 I HA 0.862 5.032 4.170 -0.000 0.000 0.292 218 I C -0.848 175.370 176.117 0.168 0.000 1.066 218 I CA -0.475 60.870 61.300 0.075 0.000 1.053 218 I CB 2.125 40.138 38.000 0.022 0.000 1.241 218 I HN 0.520 nan 8.210 nan 0.000 0.421 219 S N 6.220 122.069 115.700 0.248 0.000 2.594 219 S HA 0.407 4.877 4.470 -0.000 0.000 0.296 219 S C -1.475 173.457 174.600 0.553 0.000 1.124 219 S CA -0.443 58.003 58.200 0.410 0.000 1.011 219 S CB 1.346 64.807 63.200 0.436 0.000 1.016 219 S HN 0.712 nan 8.310 nan 0.000 0.485 220 W N 5.526 126.992 121.300 0.276 0.000 2.322 220 W HA 0.607 5.267 4.660 -0.000 0.000 0.307 220 W C 0.026 176.521 176.519 -0.041 0.000 1.220 220 W CA -1.056 56.371 57.345 0.137 0.000 1.210 220 W CB 0.761 30.293 29.460 0.120 0.000 1.223 220 W HN 0.822 nan 8.180 nan 0.000 0.511 221 A N 8.321 131.022 122.820 -0.199 0.000 2.354 221 A HA 0.518 4.838 4.320 -0.000 0.000 0.269 221 A C -2.324 175.144 177.584 -0.194 0.000 1.109 221 A CA -1.331 50.236 52.037 -0.785 0.000 0.800 221 A CB 0.054 17.770 19.000 -2.139 0.000 1.045 221 A HN 0.396 nan 8.150 nan 0.000 0.489 222 P HA 0.072 nan 4.420 nan 0.000 0.268 222 P C 0.363 177.609 177.300 -0.091 0.000 1.204 222 P CA 0.304 63.389 63.100 -0.024 0.000 0.768 222 P CB 0.815 32.526 31.700 0.018 0.000 0.842 223 S N 2.071 117.743 115.700 -0.046 0.000 2.561 223 S HA 0.223 4.693 4.470 -0.000 0.000 0.245 223 S C 0.528 175.077 174.600 -0.086 0.000 1.001 223 S CA -0.489 57.639 58.200 -0.121 0.000 1.002 223 S CB -0.904 62.235 63.200 -0.101 0.000 0.805 223 S HN 0.286 nan 8.310 nan 0.000 0.458 224 I N 2.636 123.188 120.570 -0.029 0.000 2.769 224 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 224 I C 1.511 177.617 176.117 -0.018 0.000 1.173 224 I CA 1.261 62.567 61.300 0.011 0.000 1.389 224 I CB -0.319 37.702 38.000 0.035 0.000 1.404 224 I HN 0.648 nan 8.210 nan 0.000 0.544 225 G N 5.629 114.425 108.800 -0.007 0.000 2.238 225 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 225 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 225 G C 0.281 175.196 174.900 0.026 0.000 0.996 225 G CA -0.381 44.726 45.100 0.012 0.000 0.632 225 G HN 0.592 nan 8.290 nan 0.000 0.503 226 R N -0.395 120.034 120.500 -0.118 0.000 2.939 226 R HA 0.678 5.018 4.340 -0.000 0.000 0.254 226 R C 1.096 177.350 176.300 -0.075 0.000 1.123 226 R CA -0.547 55.394 56.100 -0.265 0.000 1.020 226 R CB 0.241 29.847 30.300 -1.157 0.000 1.206 226 R HN 0.547 nan 8.270 nan 0.000 0.491 227 W N -0.299 120.921 121.300 -0.133 0.000 2.683 227 W HA 0.188 4.848 4.660 -0.000 0.000 0.267 227 W C 0.325 176.858 176.519 0.024 0.000 1.243 227 W CA -0.525 56.816 57.345 -0.007 0.000 1.380 227 W CB -0.412 29.097 29.460 0.082 0.000 1.063 227 W HN 0.459 nan 8.180 nan 0.000 0.599 228 Y N 1.350 121.335 120.300 -0.525 0.000 2.300 228 Y HA 0.553 5.103 4.550 -0.000 0.000 0.328 228 Y C 0.471 176.285 175.900 -0.144 0.000 1.270 228 Y CA -1.637 56.285 58.100 -0.295 0.000 1.352 228 Y CB 0.186 38.373 38.460 -0.456 0.000 1.286 228 Y HN -0.133 nan 8.280 nan 0.000 0.536 229 Q N 2.045 121.892 119.800 0.079 0.000 2.226 229 Q HA 0.568 4.908 4.340 -0.000 0.000 0.256 229 Q C -1.172 174.824 176.000 -0.005 0.000 0.962 229 Q CA -0.711 55.138 55.803 0.076 0.000 0.887 229 Q CB 2.401 31.317 28.738 0.296 0.000 1.282 229 Q HN 0.854 nan 8.270 nan 0.000 0.449 230 L N 3.106 124.233 121.223 -0.160 0.000 2.406 230 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 230 L C -0.513 176.155 176.870 -0.336 0.000 0.980 230 L CA -0.728 54.013 54.840 -0.165 0.000 0.831 230 L CB 1.585 43.568 42.059 -0.126 0.000 1.253 230 L HN 0.596 nan 8.230 nan 0.000 0.406 231 I N 1.093 121.523 120.570 -0.232 0.000 2.468 231 I HA 0.801 4.971 4.170 -0.000 0.000 0.285 231 I C -0.506 175.698 176.117 0.146 0.000 1.039 231 I CA -0.466 60.733 61.300 -0.168 0.000 1.074 231 I CB 1.888 39.490 38.000 -0.664 0.000 1.228 231 I HN 0.558 nan 8.210 nan 0.000 0.436 232 A N 4.623 127.661 122.820 0.363 0.000 2.293 232 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 232 A C 0.145 177.805 177.584 0.127 0.000 1.119 232 A CA -0.183 51.975 52.037 0.200 0.000 0.823 232 A CB 1.050 20.059 19.000 0.016 0.000 1.097 232 A HN 0.886 nan 8.150 nan 0.000 0.491 233 T N -1.224 113.394 114.554 0.107 0.000 2.912 233 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 233 T C -0.228 174.508 174.700 0.060 0.000 1.052 233 T CA 0.002 62.157 62.100 0.093 0.000 0.996 233 T CB 1.618 70.595 68.868 0.181 0.000 1.070 233 T HN 1.367 nan 8.240 nan 0.000 0.465 234 G N 0.842 109.647 108.800 0.009 0.000 2.468 234 G HA2 0.530 4.490 3.960 -0.000 0.000 0.315 234 G HA3 0.530 4.490 3.960 -0.000 0.000 0.315 234 G C -0.247 174.616 174.900 -0.062 0.000 1.203 234 G CA -0.614 44.468 45.100 -0.030 0.000 0.962 234 G HN 1.050 nan 8.290 nan 0.000 0.476 235 C N 3.036 122.318 119.300 -0.029 0.000 2.351 235 C HA 0.525 4.985 4.460 -0.000 0.000 0.359 235 C C 1.963 176.858 174.990 -0.159 0.000 1.193 235 C CA -0.718 58.271 59.018 -0.048 0.000 2.270 235 C CB 1.472 29.273 27.740 0.103 0.000 2.369 235 C HN 0.898 nan 8.230 nan 0.000 0.553 236 K N 0.975 121.251 120.400 -0.207 0.000 2.362 236 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 236 K C 0.853 177.368 176.600 -0.140 0.000 1.046 236 K CA 1.809 57.942 56.287 -0.256 0.000 0.952 236 K CB -0.087 32.262 32.500 -0.252 0.000 0.753 236 K HN 0.866 nan 8.250 nan 0.000 0.466 237 D N -0.736 119.612 120.400 -0.087 0.000 2.323 237 D HA 0.050 4.690 4.640 -0.000 0.000 0.239 237 D C 0.926 177.204 176.300 -0.037 0.000 1.129 237 D CA 0.607 54.575 54.000 -0.053 0.000 0.865 237 D CB -0.009 40.767 40.800 -0.041 0.000 0.913 237 D HN 0.316 nan 8.370 nan 0.000 0.517 238 G N 0.055 108.831 108.800 -0.041 0.000 2.184 238 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 238 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 238 G C 0.232 175.149 174.900 0.029 0.000 0.975 238 G CA -0.009 45.094 45.100 0.005 0.000 0.642 238 G HN 0.503 nan 8.290 nan 0.000 0.536 239 R N -0.388 120.107 120.500 -0.008 0.000 2.514 239 R HA 0.683 5.023 4.340 -0.000 0.000 0.301 239 R C 0.138 176.422 176.300 -0.025 0.000 0.962 239 R CA -0.851 55.238 56.100 -0.018 0.000 0.882 239 R CB 1.416 31.672 30.300 -0.073 0.000 1.143 239 R HN 0.251 nan 8.270 nan 0.000 0.452 240 I N 2.904 123.448 120.570 -0.042 0.000 2.353 240 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 240 I C 0.099 176.116 176.117 -0.166 0.000 0.992 240 I CA -0.536 60.704 61.300 -0.099 0.000 1.268 240 I CB 1.230 39.107 38.000 -0.204 0.000 1.387 240 I HN 0.373 nan 8.210 nan 0.000 0.478 241 R N 6.504 126.939 120.500 -0.107 0.000 2.561 241 R HA 0.667 5.007 4.340 -0.000 0.000 0.297 241 R C -1.187 175.062 176.300 -0.086 0.000 0.969 241 R CA -0.692 55.317 56.100 -0.151 0.000 0.879 241 R CB 2.499 32.775 30.300 -0.039 0.000 1.178 241 R HN 0.545 nan 8.270 nan 0.000 0.445 242 I N 3.694 124.101 120.570 -0.273 0.000 2.354 242 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 242 I C -0.849 175.151 176.117 -0.195 0.000 1.007 242 I CA -0.568 60.620 61.300 -0.186 0.000 1.167 242 I CB 0.841 38.562 38.000 -0.465 0.000 1.320 242 I HN 0.338 nan 8.210 nan 0.000 0.458 243 F N 5.266 125.144 119.950 -0.120 0.000 2.421 243 F HA 0.407 4.934 4.527 -0.000 0.000 0.337 243 F C 0.512 176.248 175.800 -0.108 0.000 1.105 243 F CA -0.713 57.218 58.000 -0.115 0.000 1.049 243 F CB 1.298 40.224 39.000 -0.122 0.000 1.139 243 F HN 0.309 nan 8.300 nan 0.000 0.479 244 K N 5.006 125.442 120.400 0.060 0.000 2.293 244 K HA 0.574 4.894 4.320 -0.000 0.000 0.267 244 K C -1.262 175.367 176.600 0.048 0.000 1.010 244 K CA -0.309 55.999 56.287 0.036 0.000 0.875 244 K CB 0.487 32.949 32.500 -0.065 0.000 1.106 244 K HN 0.653 nan 8.250 nan 0.000 0.450 245 I N 3.978 124.580 120.570 0.053 0.000 2.330 245 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 245 I C -0.507 175.691 176.117 0.135 0.000 1.001 245 I CA -0.623 60.717 61.300 0.067 0.000 1.193 245 I CB 1.920 39.925 38.000 0.008 0.000 1.345 245 I HN 0.491 nan 8.210 nan 0.000 0.461 246 T N 4.573 119.210 114.554 0.138 0.000 2.792 246 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 246 T C -0.446 174.357 174.700 0.171 0.000 0.990 246 T CA -0.864 61.351 62.100 0.191 0.000 0.960 246 T CB 1.212 70.199 68.868 0.200 0.000 0.939 246 T HN 0.623 nan 8.240 nan 0.000 0.439 247 E N 2.688 123.001 120.200 0.188 0.000 2.134 247 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 247 E C -0.552 176.132 176.600 0.140 0.000 0.959 247 E CA -0.988 55.503 56.400 0.151 0.000 0.783 247 E CB 1.808 31.598 29.700 0.151 0.000 1.095 247 E HN 0.484 nan 8.360 nan 0.000 0.399 291 N N 1.285 120.022 118.700 0.061 0.000 2.530 291 N HA 0.482 5.222 4.740 -0.000 0.000 0.277 291 N C -0.893 174.661 175.510 0.073 0.000 1.168 291 N CA -0.149 52.934 53.050 0.056 0.000 0.979 291 N CB 0.497 39.008 38.487 0.040 0.000 1.141 291 N HN 0.451 nan 8.380 nan 0.000 0.459 292 L N 1.282 122.548 121.223 0.072 0.000 2.289 292 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 292 L C 0.675 177.586 176.870 0.067 0.000 1.049 292 L CA -0.521 54.370 54.840 0.085 0.000 0.804 292 L CB 1.174 43.290 42.059 0.095 0.000 1.195 292 L HN 0.323 nan 8.230 nan 0.000 0.428 293 Q N 2.887 122.733 119.800 0.076 0.000 2.290 293 Q HA 0.525 4.865 4.340 -0.000 0.000 0.259 293 Q C -1.548 174.489 176.000 0.062 0.000 0.941 293 Q CA -0.612 55.228 55.803 0.062 0.000 0.912 293 Q CB 1.996 30.774 28.738 0.066 0.000 1.244 293 Q HN 0.489 nan 8.270 nan 0.000 0.441 294 V N 3.830 123.778 119.914 0.055 0.000 2.495 294 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 294 V C -0.480 175.652 176.094 0.063 0.000 1.031 294 V CA -0.670 61.676 62.300 0.075 0.000 0.871 294 V CB 1.710 33.590 31.823 0.097 0.000 0.988 294 V HN 0.854 nan 8.190 nan 0.000 0.432 295 E N 2.574 122.802 120.200 0.046 0.000 2.320 295 E HA 0.631 4.981 4.350 -0.000 0.000 0.264 295 E C -1.434 175.091 176.600 -0.126 0.000 0.923 295 E CA -1.092 55.289 56.400 -0.032 0.000 0.796 295 E CB 2.892 32.556 29.700 -0.060 0.000 1.262 295 E HN 0.492 nan 8.360 nan 0.000 0.428 296 L N 2.858 123.931 121.223 -0.250 0.000 2.337 296 L HA 0.273 4.613 4.340 -0.000 0.000 0.269 296 L C -0.194 176.470 176.870 -0.343 0.000 1.018 296 L CA 0.094 54.625 54.840 -0.514 0.000 0.876 296 L CB 0.244 41.981 42.059 -0.537 0.000 1.236 296 L HN 0.700 nan 8.230 nan 0.000 0.436 297 L N 1.328 122.378 121.223 -0.288 0.000 1.950 297 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 297 L C 0.778 177.546 176.870 -0.169 0.000 1.079 297 L CA 0.984 55.731 54.840 -0.155 0.000 0.754 297 L CB -0.083 41.954 42.059 -0.037 0.000 0.889 297 L HN 0.600 nan 8.230 nan 0.000 0.433 298 S N -1.568 113.992 115.700 -0.234 0.000 2.648 298 S HA 0.431 4.901 4.470 -0.000 0.000 0.305 298 S C -0.752 173.577 174.600 -0.452 0.000 1.094 298 S CA -0.574 57.449 58.200 -0.296 0.000 0.983 298 S CB 2.362 65.471 63.200 -0.151 0.000 1.101 298 S HN 0.174 nan 8.310 nan 0.000 0.514 299 E N 1.041 120.874 120.200 -0.612 0.000 2.307 299 E HA 0.262 4.612 4.350 -0.000 0.000 0.280 299 E C -1.885 174.299 176.600 -0.693 0.000 0.900 299 E CA -0.454 55.637 56.400 -0.515 0.000 0.790 299 E CB 0.853 30.328 29.700 -0.377 0.000 1.261 299 E HN 0.686 nan 8.360 nan 0.000 0.405 300 H N 2.622 121.539 119.070 -0.254 0.000 2.637 300 H HA 0.195 4.751 4.556 -0.000 0.000 0.363 300 H C -0.387 174.896 175.328 -0.075 0.000 1.131 300 H CA -0.480 55.460 56.048 -0.181 0.000 1.183 300 H CB 1.853 31.384 29.762 -0.385 0.000 1.637 300 H HN 0.626 nan 8.280 nan 0.000 0.531 301 D N 0.700 121.165 120.400 0.109 0.000 2.469 301 D HA -0.024 4.616 4.640 -0.000 0.000 0.213 301 D C -0.101 176.268 176.300 0.115 0.000 1.135 301 D CA -0.098 53.955 54.000 0.088 0.000 0.834 301 D CB 0.255 41.078 40.800 0.039 0.000 1.009 301 D HN 0.305 nan 8.370 nan 0.000 0.507 302 D N 1.251 121.736 120.400 0.142 0.000 2.244 302 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 302 D C 1.676 177.963 176.300 -0.022 0.000 1.006 302 D CA 1.249 55.285 54.000 0.059 0.000 0.888 302 D CB -0.229 40.611 40.800 0.067 0.000 0.912 302 D HN 0.410 nan 8.370 nan 0.000 0.452 303 H N 0.194 119.344 119.070 0.134 0.000 2.462 303 H HA 0.031 4.587 4.556 -0.000 0.000 0.292 303 H C 0.311 175.682 175.328 0.071 0.000 1.049 303 H CA 0.879 56.987 56.048 0.101 0.000 1.334 303 H CB -0.028 29.798 29.762 0.106 0.000 1.404 303 H HN 0.087 nan 8.280 nan 0.000 0.544 304 N N 0.756 119.550 118.700 0.158 0.000 2.586 304 N HA -0.143 4.597 4.740 -0.000 0.000 0.282 304 N C 0.400 175.973 175.510 0.105 0.000 1.171 304 N CA 1.461 54.571 53.050 0.100 0.000 0.733 304 N CB -1.077 37.454 38.487 0.073 0.000 0.910 304 N HN 0.766 nan 8.380 nan 0.000 0.548 305 G N -0.065 108.790 108.800 0.090 0.000 2.339 305 G HA2 0.029 3.989 3.960 -0.000 0.000 0.381 305 G HA3 0.029 3.989 3.960 -0.000 0.000 0.381 305 G C -1.148 173.774 174.900 0.037 0.000 1.400 305 G CA -0.972 44.171 45.100 0.071 0.000 1.002 305 G HN 0.263 nan 8.290 nan 0.000 0.633 306 E N -0.762 119.428 120.200 -0.018 0.000 2.529 306 E HA 0.241 4.591 4.350 -0.000 0.000 0.259 306 E C 0.144 176.636 176.600 -0.180 0.000 0.966 306 E CA 0.151 56.437 56.400 -0.191 0.000 0.937 306 E CB 1.229 30.674 29.700 -0.426 0.000 0.923 306 E HN 0.334 nan 8.360 nan 0.000 0.468 307 V N 4.736 124.513 119.914 -0.228 0.000 2.320 307 V HA 0.011 4.131 4.120 -0.000 0.000 0.265 307 V C 0.149 176.122 176.094 -0.200 0.000 1.048 307 V CA -0.265 61.916 62.300 -0.200 0.000 0.865 307 V CB 0.099 31.853 31.823 -0.115 0.000 1.043 307 V HN 0.801 nan 8.190 nan 0.000 0.474 308 W N 2.639 123.874 121.300 -0.108 0.000 2.523 308 W HA 0.107 4.767 4.660 -0.000 0.000 0.278 308 W C 1.342 177.837 176.519 -0.040 0.000 1.236 308 W CA 0.611 57.921 57.345 -0.057 0.000 1.306 308 W CB 0.394 29.823 29.460 -0.051 0.000 1.101 308 W HN 0.549 nan 8.180 nan 0.000 0.577 309 S N -0.016 115.776 115.700 0.154 0.000 2.619 309 S HA 0.604 5.074 4.470 -0.000 0.000 0.280 309 S C -1.403 173.227 174.600 0.050 0.000 1.150 309 S CA -0.727 57.536 58.200 0.105 0.000 0.978 309 S CB 1.078 64.341 63.200 0.106 0.000 1.041 309 S HN -0.249 nan 8.310 nan 0.000 0.485 310 V N 4.539 124.476 119.914 0.038 0.000 2.483 310 V HA 0.788 4.908 4.120 -0.000 0.000 0.297 310 V C -0.179 175.911 176.094 -0.005 0.000 1.027 310 V CA -0.343 61.946 62.300 -0.018 0.000 0.855 310 V CB 1.581 33.371 31.823 -0.054 0.000 0.995 310 V HN 1.024 nan 8.190 nan 0.000 0.424 311 S N 3.890 119.562 115.700 -0.047 0.000 2.599 311 S HA 0.807 5.277 4.470 -0.000 0.000 0.287 311 S C -1.506 173.064 174.600 -0.049 0.000 1.105 311 S CA -0.742 57.485 58.200 0.045 0.000 0.899 311 S CB 1.836 65.116 63.200 0.133 0.000 1.100 311 S HN 0.490 nan 8.310 nan 0.000 0.482 312 W N 1.026 122.429 121.300 0.173 0.000 2.647 312 W HA 0.554 5.214 4.660 -0.000 0.000 0.353 312 W C 0.700 177.310 176.519 0.153 0.000 1.080 312 W CA -0.441 57.008 57.345 0.172 0.000 1.208 312 W CB 1.004 30.571 29.460 0.179 0.000 1.396 312 W HN 0.769 nan 8.180 nan 0.000 0.573 313 N N 0.814 119.813 118.700 0.499 0.000 2.235 313 N HA -0.057 4.683 4.740 -0.000 0.000 0.231 313 N C 0.781 176.429 175.510 0.231 0.000 1.330 313 N CA 0.062 53.292 53.050 0.302 0.000 0.898 313 N CB 0.473 39.141 38.487 0.302 0.000 1.151 313 N HN 0.506 nan 8.380 nan 0.000 0.472 314 L N 0.137 121.436 121.223 0.127 0.000 2.131 314 L HA 0.087 4.427 4.340 -0.000 0.000 0.206 314 L C 1.757 178.667 176.870 0.067 0.000 1.087 314 L CA 2.188 57.063 54.840 0.058 0.000 0.767 314 L CB -1.417 40.627 42.059 -0.023 0.000 0.917 314 L HN 0.768 nan 8.230 nan 0.000 0.441 315 T N -3.646 110.959 114.554 0.085 0.000 3.086 315 T HA 0.358 4.708 4.350 -0.000 0.000 0.250 315 T C 1.368 176.117 174.700 0.083 0.000 1.074 315 T CA 0.159 62.302 62.100 0.072 0.000 0.988 315 T CB -0.608 68.302 68.868 0.069 0.000 0.988 315 T HN 0.814 nan 8.240 nan 0.000 0.530 316 G N 0.634 109.520 108.800 0.144 0.000 2.273 316 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 316 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 316 G C 0.545 175.580 174.900 0.224 0.000 1.047 316 G CA 0.571 45.749 45.100 0.130 0.000 0.869 316 G HN 0.528 nan 8.290 nan 0.000 0.502 317 T N -0.598 114.128 114.554 0.287 0.000 3.023 317 T HA 0.385 4.735 4.350 -0.000 0.000 0.249 317 T C 1.081 175.994 174.700 0.354 0.000 1.050 317 T CA 0.816 63.070 62.100 0.258 0.000 1.088 317 T CB 0.259 69.220 68.868 0.156 0.000 0.946 317 T HN 0.430 nan 8.240 nan 0.000 0.480 318 I N 1.761 122.576 120.570 0.408 0.000 2.509 318 I HA 0.519 4.689 4.170 -0.000 0.000 0.293 318 I C -1.359 174.974 176.117 0.359 0.000 1.020 318 I CA -1.212 60.300 61.300 0.353 0.000 1.088 318 I CB 2.362 40.489 38.000 0.213 0.000 1.267 318 I HN -0.008 nan 8.210 nan 0.000 0.430 319 L N 5.743 127.075 121.223 0.182 0.000 2.346 319 L HA 0.682 5.022 4.340 -0.000 0.000 0.274 319 L C -0.245 176.650 176.870 0.040 0.000 1.007 319 L CA 0.066 54.737 54.840 -0.281 0.000 0.818 319 L CB 1.946 43.542 42.059 -0.772 0.000 1.284 319 L HN 0.698 nan 8.230 nan 0.000 0.424 320 S N 2.201 117.869 115.700 -0.053 0.000 2.513 320 S HA 0.938 5.408 4.470 -0.000 0.000 0.299 320 S C -0.736 173.935 174.600 0.120 0.000 1.087 320 S CA -0.113 58.150 58.200 0.105 0.000 1.012 320 S CB 1.517 64.763 63.200 0.076 0.000 1.044 320 S HN 0.985 nan 8.310 nan 0.000 0.485 321 S N 1.229 117.092 115.700 0.271 0.000 2.547 321 S HA 0.900 5.370 4.470 -0.000 0.000 0.281 321 S C -0.617 174.102 174.600 0.199 0.000 1.118 321 S CA -0.790 57.567 58.200 0.261 0.000 0.947 321 S CB 1.332 64.832 63.200 0.499 0.000 1.053 321 S HN 1.655 nan 8.310 nan 0.000 0.482 322 A N 1.468 124.264 122.820 -0.040 0.000 2.435 322 A HA 1.050 5.370 4.320 -0.000 0.000 0.304 322 A C 0.137 177.566 177.584 -0.257 0.000 1.064 322 A CA -0.390 51.588 52.037 -0.098 0.000 0.727 322 A CB 1.492 20.502 19.000 0.016 0.000 1.284 322 A HN 1.787 nan 8.150 nan 0.000 0.415 323 G N -0.601 108.079 108.800 -0.201 0.000 2.650 323 G HA2 0.471 4.431 3.960 -0.000 0.000 0.310 323 G HA3 0.471 4.431 3.960 -0.000 0.000 0.310 323 G C -0.466 174.512 174.900 0.130 0.000 1.270 323 G CA 0.048 45.132 45.100 -0.028 0.000 0.810 323 G HN 0.403 nan 8.290 nan 0.000 0.493 324 D N 0.857 121.376 120.400 0.199 0.000 2.104 324 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 324 D C 1.970 178.338 176.300 0.115 0.000 0.994 324 D CA 1.722 55.822 54.000 0.167 0.000 0.830 324 D CB -0.181 40.718 40.800 0.166 0.000 0.959 324 D HN 0.587 nan 8.370 nan 0.000 0.452 325 D N 0.636 121.120 120.400 0.141 0.000 2.417 325 D HA -0.098 4.542 4.640 -0.000 0.000 0.225 325 D C 1.335 177.696 176.300 0.100 0.000 0.983 325 D CA 1.162 55.239 54.000 0.128 0.000 0.949 325 D CB -0.730 40.173 40.800 0.172 0.000 0.879 325 D HN 0.295 nan 8.370 nan 0.000 0.520 326 G N 0.250 109.103 108.800 0.087 0.000 2.249 326 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 326 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 326 G C -0.049 174.888 174.900 0.062 0.000 1.036 326 G CA 0.534 45.664 45.100 0.050 0.000 0.824 326 G HN 0.545 nan 8.290 nan 0.000 0.504 327 K N -1.326 119.146 120.400 0.120 0.000 2.443 327 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 327 K C -0.653 176.066 176.600 0.199 0.000 0.972 327 K CA -1.008 55.355 56.287 0.127 0.000 0.833 327 K CB 2.954 35.523 32.500 0.115 0.000 1.317 327 K HN 0.054 nan 8.250 nan 0.000 0.441 328 V N 2.269 122.260 119.914 0.129 0.000 2.487 328 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 328 V C -0.539 175.589 176.094 0.057 0.000 1.028 328 V CA -0.863 61.517 62.300 0.133 0.000 0.860 328 V CB 1.506 33.367 31.823 0.063 0.000 0.991 328 V HN 0.644 nan 8.190 nan 0.000 0.427 329 R N 4.238 124.780 120.500 0.071 0.000 2.664 329 R HA 0.791 5.131 4.340 -0.000 0.000 0.286 329 R C -1.321 174.800 176.300 -0.298 0.000 0.967 329 R CA -0.772 55.184 56.100 -0.241 0.000 0.933 329 R CB 2.136 32.152 30.300 -0.474 0.000 1.146 329 R HN 0.550 nan 8.270 nan 0.000 0.468 330 L N 1.966 122.896 121.223 -0.488 0.000 2.346 330 L HA 0.555 4.895 4.340 -0.000 0.000 0.276 330 L C -1.258 175.342 176.870 -0.451 0.000 1.006 330 L CA -0.753 53.920 54.840 -0.278 0.000 0.817 330 L CB 1.286 43.280 42.059 -0.108 0.000 1.272 330 L HN 0.493 nan 8.230 nan 0.000 0.421 331 W N 2.521 123.836 121.300 0.025 0.000 2.739 331 W HA 0.608 5.268 4.660 -0.000 0.000 0.331 331 W C -0.259 176.382 176.519 0.203 0.000 1.049 331 W CA -0.653 56.754 57.345 0.104 0.000 1.234 331 W CB 1.384 30.932 29.460 0.146 0.000 1.404 331 W HN 0.190 nan 8.180 nan 0.000 0.477 332 K N 1.420 122.005 120.400 0.308 0.000 2.306 332 K HA 0.892 5.212 4.320 -0.000 0.000 0.236 332 K C -0.536 175.935 176.600 -0.215 0.000 1.013 332 K CA -1.155 55.200 56.287 0.112 0.000 0.857 332 K CB 2.124 34.661 32.500 0.061 0.000 1.214 332 K HN 0.549 nan 8.250 nan 0.000 0.449 333 A N 0.810 123.345 122.820 -0.474 0.000 2.312 333 A HA 0.469 4.788 4.320 -0.000 0.000 0.328 333 A C 0.129 177.569 177.584 -0.239 0.000 1.158 333 A CA -0.519 51.070 52.037 -0.748 0.000 0.821 333 A CB 0.622 19.080 19.000 -0.904 0.000 1.170 333 A HN 0.743 nan 8.150 nan 0.000 0.490 334 T N -1.155 113.320 114.554 -0.132 0.000 2.814 334 T HA 0.251 4.601 4.350 -0.000 0.000 0.284 334 T C 0.898 175.646 174.700 0.081 0.000 0.998 334 T CA 0.089 62.198 62.100 0.015 0.000 0.935 334 T CB 0.092 68.994 68.868 0.056 0.000 1.167 334 T HN 0.501 nan 8.240 nan 0.000 0.545 335 Y N 1.045 121.338 120.300 -0.011 0.000 2.333 335 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 335 Y C 2.645 178.552 175.900 0.013 0.000 1.144 335 Y CA 1.636 59.741 58.100 0.008 0.000 1.228 335 Y CB -0.490 37.980 38.460 0.017 0.000 0.985 335 Y HN 0.745 nan 8.280 nan 0.000 0.542 336 S N -1.549 114.190 115.700 0.066 0.000 2.577 336 S HA 0.115 4.585 4.470 -0.000 0.000 0.219 336 S C 0.759 175.344 174.600 -0.024 0.000 0.962 336 S CA 0.380 58.578 58.200 -0.003 0.000 0.921 336 S CB -0.352 62.870 63.200 0.038 0.000 0.789 336 S HN 0.530 nan 8.310 nan 0.000 0.497 337 N N 0.883 119.564 118.700 -0.031 0.000 2.850 337 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 337 N C -0.406 175.141 175.510 0.062 0.000 1.060 337 N CA 1.260 54.289 53.050 -0.036 0.000 0.825 337 N CB -1.394 37.049 38.487 -0.073 0.000 1.132 337 N HN 0.897 nan 8.380 nan 0.000 0.564 338 E N -0.579 119.666 120.200 0.076 0.000 2.283 338 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 338 E C -0.695 176.046 176.600 0.235 0.000 1.031 338 E CA -0.430 56.087 56.400 0.195 0.000 0.868 338 E CB 0.404 30.185 29.700 0.136 0.000 1.094 338 E HN 0.098 nan 8.360 nan 0.000 0.401 339 F N 2.365 122.424 119.950 0.182 0.000 2.404 339 F HA 0.446 4.973 4.527 -0.000 0.000 0.339 339 F C 0.358 176.346 175.800 0.314 0.000 1.105 339 F CA -0.559 57.589 58.000 0.246 0.000 1.087 339 F CB 1.540 40.668 39.000 0.213 0.000 1.143 339 F HN 0.329 nan 8.300 nan 0.000 0.491 340 K N 1.578 122.211 120.400 0.387 0.000 2.281 340 K HA 0.603 4.923 4.320 -0.000 0.000 0.242 340 K C -0.753 176.006 176.600 0.265 0.000 0.971 340 K CA -0.507 55.952 56.287 0.287 0.000 0.834 340 K CB 1.724 34.304 32.500 0.134 0.000 1.181 340 K HN 0.788 nan 8.250 nan 0.000 0.435 344 V N 1.756 121.574 119.914 -0.161 0.000 2.447 344 V HA 0.500 4.620 4.120 -0.000 0.000 0.292 344 V C -1.008 175.039 176.094 -0.078 0.000 1.021 344 V CA -0.457 61.756 62.300 -0.145 0.000 0.850 344 V CB 1.109 32.840 31.823 -0.154 0.000 1.005 344 V HN 0.837 nan 8.190 nan 0.000 0.426 345 I N 3.700 124.240 120.570 -0.050 0.000 2.315 345 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 345 I C 0.542 176.655 176.117 -0.007 0.000 1.006 345 I CA 0.216 61.502 61.300 -0.023 0.000 1.265 345 I CB 1.755 39.749 38.000 -0.009 0.000 1.387 345 I HN 0.590 nan 8.210 nan 0.000 0.475 346 T N 4.556 119.106 114.554 -0.008 0.000 2.794 346 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 346 T C 0.657 175.356 174.700 -0.003 0.000 0.987 346 T CA -0.440 61.660 62.100 0.001 0.000 0.993 346 T CB 1.251 70.117 68.868 -0.003 0.000 0.939 346 T HN 0.682 nan 8.240 nan 0.000 0.449 347 A N 4.180 126.999 122.820 -0.001 0.000 2.308 347 A HA 0.303 4.623 4.320 -0.000 0.000 0.217 347 A C 0.992 178.568 177.584 -0.014 0.000 1.216 347 A CA -0.117 51.912 52.037 -0.014 0.000 0.864 347 A CB -0.104 18.883 19.000 -0.023 0.000 0.902 347 A HN 0.830 nan 8.150 nan 0.000 0.499 348 Q N -0.013 119.784 119.800 -0.006 0.000 2.443 348 Q HA 0.290 4.630 4.340 -0.000 0.000 0.232 348 Q C 0.080 176.074 176.000 -0.009 0.000 1.026 348 Q CA 0.101 55.901 55.803 -0.006 0.000 0.924 348 Q CB 0.612 29.351 28.738 0.001 0.000 1.256 348 Q HN 0.658 nan 8.270 nan 0.000 0.519 349 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 349 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 349 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 349 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481