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 2jeg_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIVLFVDFD YFYAQVEEVL NPSLKGKPVV VCVFSGRFED SGAVATANYE DATA SEQUENCE ARKFGVKAGI PIVEAKKILP NAVYLPMRKE VYQQVSSRIM NLLREYSEKI DATA SEQUENCE EIASIDEAYL DISDKVRDYR EAYNLGLEIK NKILEKEKIT VTVGISKNKV DATA SEQUENCE FAKIAADMAK PNGIKVIDDE EVKRLIRELD IADVPGIGNI TAEKLKKLGI DATA SEQUENCE NKLVDTLSIE FDKLKGMIGE AKAKYLISLA RDEYNEPIRT RVRKSIGRIV DATA SEQUENCE TMKRNSRNLE EIKPYLFRAI EESYYKLDKR IPKAIHVVAV TEDLDIVSRG DATA SEQUENCE RTFPHGISKE TAYSESVKLL QKILEEDERK IRRIGVRFSK FIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.321 175.328 -0.012 0.000 0.993 0 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 1 M N 1.080 120.915 119.600 0.392 0.000 2.233 1 M HA 0.459 4.940 4.480 0.001 0.000 0.350 1 M C -1.183 175.322 176.300 0.342 0.000 1.176 1 M CA -0.558 54.896 55.300 0.258 0.000 1.150 1 M CB 0.179 32.865 32.600 0.143 0.000 1.530 1 M HN 0.473 nan 8.290 nan 0.000 0.459 2 I N 5.084 125.780 120.570 0.209 0.000 2.382 2 I HA 0.338 4.509 4.170 0.001 0.000 0.286 2 I C -0.821 175.432 176.117 0.227 0.000 1.002 2 I CA -0.331 61.108 61.300 0.231 0.000 1.135 2 I CB 1.610 39.685 38.000 0.125 0.000 1.288 2 I HN 0.329 nan 8.210 nan 0.000 0.448 3 V N 6.889 126.967 119.914 0.273 0.000 2.513 3 V HA 0.510 4.631 4.120 0.001 0.000 0.299 3 V C -0.333 175.929 176.094 0.281 0.000 1.035 3 V CA -0.776 61.686 62.300 0.270 0.000 0.889 3 V CB 1.998 33.997 31.823 0.293 0.000 0.988 3 V HN 0.536 nan 8.190 nan 0.000 0.440 4 L N 5.096 126.470 121.223 0.252 0.000 2.325 4 L HA 0.664 5.005 4.340 0.001 0.000 0.281 4 L C -1.309 175.681 176.870 0.201 0.000 1.004 4 L CA -0.455 54.504 54.840 0.197 0.000 0.823 4 L CB 1.352 43.481 42.059 0.118 0.000 1.236 4 L HN 0.655 nan 8.230 nan 0.000 0.415 5 F N 5.797 125.735 119.950 -0.021 0.000 2.458 5 F HA 0.684 5.213 4.527 0.002 0.000 0.336 5 F C -1.086 174.595 175.800 -0.198 0.000 1.114 5 F CA -0.577 57.292 58.000 -0.218 0.000 0.987 5 F CB 1.598 40.411 39.000 -0.312 0.000 1.130 5 F HN 0.116 nan 8.300 nan 0.000 0.458 6 V N 5.084 124.391 119.914 -1.011 0.000 2.495 6 V HA 0.388 4.509 4.120 0.001 0.000 0.298 6 V C -1.191 174.192 176.094 -1.185 0.000 1.031 6 V CA -0.643 61.192 62.300 -0.776 0.000 0.871 6 V CB 1.616 33.227 31.823 -0.355 0.000 0.988 6 V HN 0.679 nan 8.190 nan 0.000 0.432 7 D N 3.345 123.296 120.400 -0.748 0.000 2.620 7 D HA 0.435 5.076 4.640 0.001 0.000 0.252 7 D C -0.862 175.316 176.300 -0.203 0.000 1.207 7 D CA -0.459 53.177 54.000 -0.606 0.000 0.884 7 D CB 1.233 41.854 40.800 -0.299 0.000 1.262 7 D HN 0.157 nan 8.370 nan 0.000 0.552 8 F N 1.888 121.656 119.950 -0.303 0.000 2.504 8 F HA 0.177 4.705 4.527 0.002 0.000 0.369 8 F C 1.189 176.943 175.800 -0.077 0.000 1.082 8 F CA -0.718 57.148 58.000 -0.223 0.000 1.216 8 F CB 0.044 38.801 39.000 -0.405 0.000 1.108 8 F HN 0.129 nan 8.300 nan 0.000 0.554 9 D N 3.459 123.942 120.400 0.137 0.000 2.458 9 D HA -0.048 4.593 4.640 0.001 0.000 0.243 9 D C 0.646 176.950 176.300 0.007 0.000 1.146 9 D CA 0.123 54.215 54.000 0.155 0.000 0.877 9 D CB 0.020 40.920 40.800 0.168 0.000 1.176 9 D HN 0.663 nan 8.370 nan 0.000 0.461 10 Y N 0.262 120.726 120.300 0.273 0.000 2.909 10 Y HA -0.375 4.176 4.550 0.001 0.000 0.221 10 Y C 0.897 176.897 175.900 0.165 0.000 1.093 10 Y CA -0.363 57.840 58.100 0.170 0.000 1.007 10 Y CB -2.361 36.206 38.460 0.178 0.000 1.142 10 Y HN 0.293 nan 8.280 nan 0.000 0.545 11 F N 1.116 121.004 119.950 -0.104 0.000 2.054 11 F HA -0.398 4.130 4.527 0.001 0.000 0.294 11 F C 2.227 177.997 175.800 -0.049 0.000 1.126 11 F CA 2.388 60.347 58.000 -0.067 0.000 1.226 11 F CB -0.929 38.129 39.000 0.097 0.000 0.947 11 F HN 0.360 nan 8.300 nan 0.000 0.509 12 Y N 0.095 120.113 120.300 -0.470 0.000 2.114 12 Y HA -0.199 4.352 4.550 0.002 0.000 0.282 12 Y C 2.675 178.181 175.900 -0.656 0.000 1.165 12 Y CA 1.059 58.569 58.100 -0.984 0.000 1.148 12 Y CB -1.763 36.237 38.460 -0.765 0.000 0.972 12 Y HN 0.194 nan 8.280 nan 0.000 0.504 13 A N -0.484 122.290 122.820 -0.076 0.000 1.930 13 A HA -0.224 4.097 4.320 0.001 0.000 0.217 13 A C 2.284 179.906 177.584 0.062 0.000 1.175 13 A CA 1.609 53.680 52.037 0.057 0.000 0.627 13 A CB -0.764 18.366 19.000 0.217 0.000 0.815 13 A HN 0.538 nan 8.150 nan 0.000 0.443 14 Q N -0.268 119.472 119.800 -0.101 0.000 2.119 14 Q HA -0.105 4.236 4.340 0.001 0.000 0.201 14 Q C 1.903 177.799 176.000 -0.175 0.000 0.972 14 Q CA 1.608 57.270 55.803 -0.235 0.000 0.847 14 Q CB -0.139 28.146 28.738 -0.756 0.000 0.903 14 Q HN 0.431 nan 8.270 nan 0.000 0.433 15 V N 1.399 121.133 119.914 -0.300 0.000 2.407 15 V HA -0.216 3.905 4.120 0.001 0.000 0.248 15 V C 2.127 178.186 176.094 -0.059 0.000 1.055 15 V CA 1.723 63.886 62.300 -0.227 0.000 1.049 15 V CB -0.423 31.191 31.823 -0.349 0.000 0.662 15 V HN 0.352 nan 8.190 nan 0.000 0.455 16 E N -0.025 120.156 120.200 -0.030 0.000 2.150 16 E HA -0.204 4.146 4.350 0.001 0.000 0.193 16 E C 2.179 178.802 176.600 0.039 0.000 0.985 16 E CA 1.034 57.462 56.400 0.047 0.000 0.814 16 E CB -0.082 29.660 29.700 0.069 0.000 0.752 16 E HN 0.708 nan 8.360 nan 0.000 0.466 17 E N 0.284 120.507 120.200 0.039 0.000 2.072 17 E HA -0.090 4.261 4.350 0.001 0.000 0.190 17 E C 2.234 178.852 176.600 0.030 0.000 0.982 17 E CA 0.745 57.177 56.400 0.054 0.000 0.803 17 E CB 0.104 29.864 29.700 0.101 0.000 0.755 17 E HN 0.005 nan 8.360 nan 0.000 0.453 18 V N 1.214 121.132 119.914 0.007 0.000 2.392 18 V HA -0.236 3.885 4.120 0.001 0.000 0.249 18 V C 2.016 178.113 176.094 0.005 0.000 1.059 18 V CA 1.325 63.624 62.300 -0.001 0.000 1.051 18 V CB -0.260 31.550 31.823 -0.023 0.000 0.658 18 V HN 0.211 nan 8.190 nan 0.000 0.455 19 L N -0.245 120.984 121.223 0.009 0.000 2.492 19 L HA 0.154 4.495 4.340 0.001 0.000 0.223 19 L C 1.086 177.966 176.870 0.017 0.000 1.132 19 L CA 1.236 56.083 54.840 0.013 0.000 0.850 19 L CB -0.657 41.412 42.059 0.016 0.000 0.966 19 L HN 0.500 nan 8.230 nan 0.000 0.454 20 N N -1.193 117.521 118.700 0.023 0.000 2.785 20 N HA 0.122 4.863 4.740 0.001 0.000 0.224 20 N C -2.237 173.289 175.510 0.027 0.000 1.448 20 N CA -0.805 52.259 53.050 0.024 0.000 0.748 20 N CB 1.056 39.560 38.487 0.029 0.000 1.385 20 N HN -0.208 nan 8.380 nan 0.000 0.538 21 P HA -0.220 nan 4.420 nan 0.000 0.218 21 P C 1.489 178.805 177.300 0.028 0.000 1.146 21 P CA 1.370 64.486 63.100 0.026 0.000 0.820 21 P CB 0.171 31.882 31.700 0.020 0.000 0.778 22 S N -0.993 114.722 115.700 0.024 0.000 2.419 22 S HA -0.142 4.329 4.470 0.001 0.000 0.233 22 S C 1.842 176.458 174.600 0.026 0.000 1.016 22 S CA 0.996 59.210 58.200 0.023 0.000 0.974 22 S CB -1.618 61.594 63.200 0.021 0.000 0.786 22 S HN 0.129 nan 8.310 nan 0.000 0.492 23 L N 0.505 121.747 121.223 0.031 0.000 2.191 23 L HA 0.007 4.348 4.340 0.001 0.000 0.212 23 L C 1.062 177.954 176.870 0.037 0.000 1.103 23 L CA 0.602 55.462 54.840 0.033 0.000 0.769 23 L CB -0.601 41.482 42.059 0.040 0.000 0.908 23 L HN 0.189 nan 8.230 nan 0.000 0.438 24 K N 0.779 121.206 120.400 0.044 0.000 2.561 24 K HA -0.008 4.312 4.320 0.001 0.000 0.280 24 K C 1.220 177.840 176.600 0.033 0.000 0.975 24 K CA 1.029 57.346 56.287 0.049 0.000 1.024 24 K CB 0.113 32.642 32.500 0.048 0.000 0.883 24 K HN 0.310 nan 8.250 nan 0.000 0.496 25 G N 2.160 110.977 108.800 0.028 0.000 2.347 25 G HA2 -0.322 3.639 3.960 0.001 0.000 0.247 25 G HA3 -0.322 3.639 3.960 0.001 0.000 0.247 25 G C 0.079 174.992 174.900 0.021 0.000 1.037 25 G CA 0.408 45.521 45.100 0.022 0.000 0.622 25 G HN 0.524 nan 8.290 nan 0.000 0.521 26 K N 2.022 122.432 120.400 0.017 0.000 2.098 26 K HA 0.485 4.806 4.320 0.001 0.000 0.261 26 K C -2.407 174.190 176.600 -0.006 0.000 0.987 26 K CA -1.725 54.567 56.287 0.008 0.000 0.916 26 K CB 1.604 34.107 32.500 0.004 0.000 1.039 26 K HN 0.082 nan 8.250 nan 0.000 0.455 27 P HA 0.062 nan 4.420 nan 0.000 0.276 27 P C -0.853 176.384 177.300 -0.105 0.000 1.243 27 P CA -0.196 62.878 63.100 -0.044 0.000 0.768 27 P CB 0.767 32.449 31.700 -0.030 0.000 0.856 28 V N 4.994 124.847 119.914 -0.101 0.000 2.487 28 V HA 0.302 4.423 4.120 0.001 0.000 0.298 28 V C 0.174 176.186 176.094 -0.137 0.000 1.028 28 V CA -0.708 61.526 62.300 -0.111 0.000 0.860 28 V CB 2.224 34.037 31.823 -0.016 0.000 0.991 28 V HN 0.269 nan 8.190 nan 0.000 0.427 29 V N 5.185 124.961 119.914 -0.230 0.000 2.444 29 V HA 0.455 4.576 4.120 0.001 0.000 0.294 29 V C -0.179 175.892 176.094 -0.037 0.000 1.022 29 V CA -0.747 61.449 62.300 -0.174 0.000 0.850 29 V CB 1.846 33.470 31.823 -0.332 0.000 0.992 29 V HN 0.572 nan 8.190 nan 0.000 0.426 30 V N 4.128 124.057 119.914 0.024 0.000 2.364 30 V HA 0.315 4.436 4.120 0.001 0.000 0.272 30 V C 0.181 176.308 176.094 0.056 0.000 1.036 30 V CA -0.187 62.167 62.300 0.090 0.000 0.880 30 V CB 0.938 32.842 31.823 0.136 0.000 0.991 30 V HN 1.040 nan 8.190 nan 0.000 0.460 31 C N 4.558 123.859 119.300 0.003 0.000 2.399 31 C HA 0.712 5.173 4.460 0.001 0.000 0.348 31 C C 0.278 175.109 174.990 -0.266 0.000 1.183 31 C CA -0.873 57.991 59.018 -0.256 0.000 2.023 31 C CB 1.422 28.729 27.740 -0.722 0.000 2.361 31 C HN 0.582 nan 8.230 nan 0.000 0.521 32 V N 2.260 121.990 119.914 -0.307 0.000 2.284 32 V HA 0.286 4.407 4.120 0.001 0.000 0.274 32 V C -0.727 175.233 176.094 -0.223 0.000 1.023 32 V CA -0.089 62.134 62.300 -0.129 0.000 0.808 32 V CB -0.316 31.490 31.823 -0.028 0.000 1.035 32 V HN 0.688 nan 8.190 nan 0.000 0.445 33 F N 2.825 122.783 119.950 0.014 0.000 2.444 33 F HA 0.217 4.745 4.527 0.002 0.000 0.360 33 F C 1.771 177.543 175.800 -0.045 0.000 1.106 33 F CA -0.111 57.870 58.000 -0.030 0.000 1.170 33 F CB 1.366 40.353 39.000 -0.021 0.000 1.113 33 F HN 0.575 nan 8.300 nan 0.000 0.521 34 S N 1.353 117.078 115.700 0.041 0.000 2.522 34 S HA 0.154 4.625 4.470 0.001 0.000 0.227 34 S C 1.846 176.449 174.600 0.005 0.000 0.986 34 S CA 0.307 58.506 58.200 -0.002 0.000 0.929 34 S CB -0.312 62.842 63.200 -0.077 0.000 0.769 34 S HN 1.187 nan 8.310 nan 0.000 0.529 35 G N 2.055 110.858 108.800 0.005 0.000 2.184 35 G HA2 -0.341 3.619 3.960 0.001 0.000 0.264 35 G HA3 -0.341 3.619 3.960 0.001 0.000 0.264 35 G C 1.014 175.911 174.900 -0.007 0.000 0.975 35 G CA 0.461 45.568 45.100 0.011 0.000 0.642 35 G HN 0.555 nan 8.290 nan 0.000 0.536 36 R N -0.657 119.792 120.500 -0.085 0.000 2.090 36 R HA 0.273 4.614 4.340 0.001 0.000 0.228 36 R C 0.958 177.341 176.300 0.138 0.000 1.110 36 R CA 1.611 57.711 56.100 -0.000 0.000 0.973 36 R CB -0.112 30.176 30.300 -0.020 0.000 0.869 36 R HN 0.939 nan 8.270 nan 0.000 0.440 37 F N -2.853 117.127 119.950 0.051 0.000 2.688 37 F HA 0.362 4.890 4.527 0.001 0.000 0.308 37 F C 0.549 176.382 175.800 0.054 0.000 1.117 37 F CA -1.449 56.576 58.000 0.041 0.000 0.976 37 F CB 0.922 39.939 39.000 0.028 0.000 1.291 37 F HN -0.337 nan 8.300 nan 0.000 0.439 38 E N 0.798 121.149 120.200 0.252 0.000 2.813 38 E HA -0.301 4.050 4.350 0.001 0.000 0.233 38 E C 0.331 177.010 176.600 0.131 0.000 0.922 38 E CA 2.725 59.219 56.400 0.156 0.000 1.351 38 E CB -0.423 29.380 29.700 0.172 0.000 1.349 38 E HN 0.855 nan 8.360 nan 0.000 0.485 39 D N 0.375 120.889 120.400 0.190 0.000 2.615 39 D HA 0.079 4.720 4.640 0.001 0.000 0.236 39 D C -0.213 176.075 176.300 -0.019 0.000 1.233 39 D CA 0.134 54.245 54.000 0.185 0.000 0.829 39 D CB -0.024 40.863 40.800 0.146 0.000 1.024 39 D HN 0.113 nan 8.370 nan 0.000 0.490 40 S N -0.252 115.181 115.700 -0.445 0.000 2.572 40 S HA 0.556 5.027 4.470 0.001 0.000 0.279 40 S C 0.793 175.183 174.600 -0.350 0.000 1.341 40 S CA 0.211 57.855 58.200 -0.927 0.000 1.043 40 S CB 1.842 63.992 63.200 -1.750 0.000 0.887 40 S HN 0.368 nan 8.310 nan 0.000 0.516 41 G N 0.601 109.245 108.800 -0.260 0.000 2.315 41 G HA2 0.540 4.500 3.960 0.001 0.000 0.296 41 G HA3 0.540 4.500 3.960 0.001 0.000 0.296 41 G C -0.805 174.012 174.900 -0.139 0.000 1.289 41 G CA -0.237 44.756 45.100 -0.179 0.000 0.996 41 G HN 1.758 nan 8.290 nan 0.000 0.487 42 A N -1.639 121.098 122.820 -0.139 0.000 2.530 42 A HA 0.909 5.229 4.320 0.001 0.000 0.288 42 A C -0.624 176.898 177.584 -0.104 0.000 1.172 42 A CA -0.180 51.802 52.037 -0.092 0.000 0.733 42 A CB 1.640 20.610 19.000 -0.050 0.000 1.320 42 A HN 1.850 nan 8.150 nan 0.000 0.419 43 V N 1.253 121.134 119.914 -0.055 0.000 2.432 43 V HA 0.456 4.577 4.120 0.001 0.000 0.275 43 V C 1.308 177.388 176.094 -0.022 0.000 1.043 43 V CA 0.528 62.806 62.300 -0.036 0.000 0.925 43 V CB 0.869 32.686 31.823 -0.010 0.000 0.985 43 V HN 1.202 nan 8.190 nan 0.000 0.466 44 A N 4.050 126.873 122.820 0.005 0.000 1.903 44 A HA 0.256 4.577 4.320 0.001 0.000 0.213 44 A C 1.068 178.624 177.584 -0.047 0.000 1.185 44 A CA 1.464 53.515 52.037 0.022 0.000 0.628 44 A CB 0.192 19.292 19.000 0.166 0.000 0.830 44 A HN 0.772 nan 8.150 nan 0.000 0.446 45 T N -3.453 111.084 114.554 -0.028 0.000 2.722 45 T HA 0.542 4.893 4.350 0.001 0.000 0.314 45 T C -1.776 172.905 174.700 -0.031 0.000 1.675 45 T CA 0.134 62.199 62.100 -0.058 0.000 1.003 45 T CB 1.118 69.923 68.868 -0.105 0.000 1.602 45 T HN 1.218 nan 8.240 nan 0.000 0.496 46 A N 2.121 124.908 122.820 -0.055 0.000 2.566 46 A HA 0.830 5.151 4.320 0.001 0.000 0.292 46 A C -0.527 177.001 177.584 -0.092 0.000 1.112 46 A CA -0.841 51.156 52.037 -0.067 0.000 0.707 46 A CB 1.327 20.270 19.000 -0.095 0.000 1.302 46 A HN 1.002 nan 8.150 nan 0.000 0.409 47 N N -0.584 118.050 118.700 -0.110 0.000 2.347 47 N HA 0.224 4.965 4.740 0.001 0.000 0.253 47 N C 0.168 175.468 175.510 -0.350 0.000 1.274 47 N CA -0.097 52.761 53.050 -0.320 0.000 0.941 47 N CB -0.139 38.147 38.487 -0.334 0.000 1.200 47 N HN 0.537 nan 8.380 nan 0.000 0.514 48 Y N -1.009 119.003 120.300 -0.481 0.000 2.333 48 Y HA -0.089 4.462 4.550 0.001 0.000 0.290 48 Y C 1.831 177.624 175.900 -0.179 0.000 1.144 48 Y CA 1.165 59.100 58.100 -0.275 0.000 1.228 48 Y CB -0.270 38.026 38.460 -0.272 0.000 0.985 48 Y HN 0.573 nan 8.280 nan 0.000 0.542 49 E N -0.059 120.120 120.200 -0.035 0.000 2.077 49 E HA -0.186 4.165 4.350 0.001 0.000 0.193 49 E C 2.373 179.030 176.600 0.095 0.000 0.989 49 E CA 1.367 57.784 56.400 0.028 0.000 0.800 49 E CB -0.500 29.218 29.700 0.030 0.000 0.746 49 E HN 0.412 nan 8.360 nan 0.000 0.452 50 A N 0.409 123.244 122.820 0.025 0.000 1.898 50 A HA -0.072 4.248 4.320 0.001 0.000 0.214 50 A C 2.041 179.648 177.584 0.038 0.000 1.183 50 A CA 1.077 53.154 52.037 0.066 0.000 0.622 50 A CB -0.249 18.726 19.000 -0.041 0.000 0.824 50 A HN 0.054 nan 8.150 nan 0.000 0.444 51 R N 0.005 120.443 120.500 -0.103 0.000 2.120 51 R HA -0.108 4.233 4.340 0.001 0.000 0.234 51 R C 2.016 178.236 176.300 -0.134 0.000 1.123 51 R CA 1.503 57.512 56.100 -0.152 0.000 0.975 51 R CB -0.242 29.863 30.300 -0.325 0.000 0.866 51 R HN 0.491 nan 8.270 nan 0.000 0.446 52 K N -0.279 120.005 120.400 -0.194 0.000 2.160 52 K HA -0.160 4.160 4.320 0.001 0.000 0.206 52 K C 1.089 177.408 176.600 -0.468 0.000 1.047 52 K CA 1.374 57.432 56.287 -0.381 0.000 0.930 52 K CB -0.076 32.059 32.500 -0.609 0.000 0.720 52 K HN 0.181 nan 8.250 nan 0.000 0.450 53 F N -0.459 119.474 119.950 -0.028 0.000 2.645 53 F HA 0.205 4.733 4.527 0.002 0.000 0.300 53 F C 1.337 177.127 175.800 -0.017 0.000 1.115 53 F CA 0.202 58.192 58.000 -0.017 0.000 1.355 53 F CB 0.796 39.791 39.000 -0.009 0.000 1.026 53 F HN 0.146 nan 8.300 nan 0.000 0.536 54 G N -0.048 108.794 108.800 0.070 0.000 2.175 54 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 54 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 54 G C 0.022 174.944 174.900 0.036 0.000 0.982 54 G CA -0.076 45.048 45.100 0.041 0.000 0.641 54 G HN 0.110 nan 8.290 nan 0.000 0.527 55 V N 2.782 122.728 119.914 0.053 0.000 2.387 55 V HA 0.534 4.655 4.120 0.001 0.000 0.260 55 V C 0.662 176.742 176.094 -0.023 0.000 1.054 55 V CA 0.915 63.234 62.300 0.032 0.000 0.967 55 V CB 0.626 32.480 31.823 0.052 0.000 1.036 55 V HN 0.711 nan 8.190 nan 0.000 0.481 56 K N 4.013 124.396 120.400 -0.028 0.000 2.430 56 K HA 0.906 5.226 4.320 0.001 0.000 0.268 56 K C -0.422 176.151 176.600 -0.045 0.000 1.043 56 K CA -0.969 55.282 56.287 -0.060 0.000 0.899 56 K CB 1.748 34.206 32.500 -0.071 0.000 1.472 56 K HN 0.437 nan 8.250 nan 0.000 0.451 57 A N -0.101 122.683 122.820 -0.059 0.000 2.540 57 A HA 0.419 4.740 4.320 0.001 0.000 0.239 57 A C 1.223 178.786 177.584 -0.036 0.000 1.061 57 A CA 1.097 53.104 52.037 -0.050 0.000 0.758 57 A CB -1.188 17.773 19.000 -0.066 0.000 0.991 57 A HN 1.379 nan 8.150 nan 0.000 0.502 58 G N 0.963 109.746 108.800 -0.028 0.000 2.258 58 G HA2 -0.234 3.726 3.960 0.001 0.000 0.233 58 G HA3 -0.234 3.726 3.960 0.001 0.000 0.233 58 G C 0.447 175.338 174.900 -0.014 0.000 1.006 58 G CA 0.275 45.362 45.100 -0.021 0.000 0.620 58 G HN 1.905 nan 8.290 nan 0.000 0.511 59 I N -0.188 120.376 120.570 -0.010 0.000 2.662 59 I HA 0.656 4.827 4.170 0.001 0.000 0.291 59 I C -2.207 173.910 176.117 0.001 0.000 1.046 59 I CA -2.416 58.884 61.300 0.001 0.000 1.361 59 I CB 0.953 38.960 38.000 0.011 0.000 1.429 59 I HN -0.109 nan 8.210 nan 0.000 0.558 60 P HA 0.178 nan 4.420 nan 0.000 0.269 60 P C 0.659 177.963 177.300 0.007 0.000 1.209 60 P CA 0.034 63.138 63.100 0.007 0.000 0.776 60 P CB 0.711 32.434 31.700 0.037 0.000 0.876 61 I N 2.185 122.738 120.570 -0.028 0.000 2.264 61 I HA -0.222 3.949 4.170 0.001 0.000 0.248 61 I C 2.287 178.394 176.117 -0.015 0.000 1.111 61 I CA 1.345 62.625 61.300 -0.034 0.000 1.382 61 I CB -0.378 37.541 38.000 -0.134 0.000 1.060 61 I HN 0.223 nan 8.210 nan 0.000 0.418 62 V N 0.941 120.868 119.914 0.021 0.000 2.392 62 V HA -0.257 3.864 4.120 0.001 0.000 0.249 62 V C 2.499 178.610 176.094 0.028 0.000 1.059 62 V CA 2.003 64.327 62.300 0.040 0.000 1.051 62 V CB -0.372 31.520 31.823 0.115 0.000 0.658 62 V HN 0.399 nan 8.190 nan 0.000 0.455 63 E N 0.370 120.593 120.200 0.039 0.000 2.072 63 E HA -0.110 4.241 4.350 0.001 0.000 0.191 63 E C 2.313 178.945 176.600 0.054 0.000 0.985 63 E CA 1.415 57.839 56.400 0.040 0.000 0.801 63 E CB -0.689 29.034 29.700 0.038 0.000 0.750 63 E HN 0.680 nan 8.360 nan 0.000 0.452 64 A N 1.829 124.695 122.820 0.076 0.000 1.908 64 A HA -0.204 4.117 4.320 0.001 0.000 0.218 64 A C 2.062 179.749 177.584 0.172 0.000 1.181 64 A CA 1.622 53.748 52.037 0.149 0.000 0.627 64 A CB -0.367 18.782 19.000 0.249 0.000 0.818 64 A HN 0.115 nan 8.150 nan 0.000 0.445 65 K N -0.365 120.065 120.400 0.050 0.000 2.288 65 K HA -0.065 4.256 4.320 0.001 0.000 0.201 65 K C 1.891 178.501 176.600 0.016 0.000 1.048 65 K CA 1.182 57.455 56.287 -0.023 0.000 0.956 65 K CB -0.067 32.300 32.500 -0.222 0.000 0.746 65 K HN 0.452 nan 8.250 nan 0.000 0.461 66 K N 0.608 121.021 120.400 0.021 0.000 2.062 66 K HA -0.013 4.308 4.320 0.001 0.000 0.205 66 K C 2.015 178.627 176.600 0.019 0.000 1.051 66 K CA 0.984 57.280 56.287 0.015 0.000 0.941 66 K CB 0.036 32.545 32.500 0.016 0.000 0.719 66 K HN 0.077 nan 8.250 nan 0.000 0.440 67 I N 0.620 121.212 120.570 0.036 0.000 2.233 67 I HA -0.160 4.011 4.170 0.001 0.000 0.243 67 I C 0.989 177.099 176.117 -0.011 0.000 1.093 67 I CA 1.025 62.340 61.300 0.025 0.000 1.380 67 I CB 0.182 38.217 38.000 0.058 0.000 1.067 67 I HN 0.028 nan 8.210 nan 0.000 0.413 68 L N 2.226 123.476 121.223 0.045 0.000 2.637 68 L HA 0.242 4.583 4.340 0.001 0.000 0.241 68 L C -1.518 175.436 176.870 0.141 0.000 1.398 68 L CA -1.115 53.743 54.840 0.029 0.000 0.895 68 L CB 0.682 42.753 42.059 0.020 0.000 1.183 68 L HN -0.054 nan 8.230 nan 0.000 0.497 69 P HA -0.178 nan 4.420 nan 0.000 0.218 69 P C 0.472 177.850 177.300 0.129 0.000 1.146 69 P CA 1.390 64.538 63.100 0.081 0.000 0.813 69 P CB 0.277 31.991 31.700 0.023 0.000 0.778 70 N N -0.627 118.128 118.700 0.091 0.000 2.270 70 N HA 0.173 4.914 4.740 0.001 0.000 0.198 70 N C 0.855 176.417 175.510 0.087 0.000 1.117 70 N CA -0.021 53.078 53.050 0.083 0.000 0.845 70 N CB 0.324 38.826 38.487 0.024 0.000 0.980 70 N HN 0.141 nan 8.380 nan 0.000 0.486 71 A N 0.584 123.470 122.820 0.110 0.000 2.310 71 A HA 0.356 4.677 4.320 0.001 0.000 0.260 71 A C 0.399 177.934 177.584 -0.080 0.000 1.112 71 A CA -0.200 51.799 52.037 -0.063 0.000 0.804 71 A CB 0.479 19.326 19.000 -0.255 0.000 1.081 71 A HN -0.007 nan 8.150 nan 0.000 0.499 72 V N 0.900 120.699 119.914 -0.192 0.000 2.385 72 V HA 0.259 4.379 4.120 0.001 0.000 0.269 72 V C -1.134 174.818 176.094 -0.236 0.000 1.043 72 V CA 0.047 62.294 62.300 -0.087 0.000 0.906 72 V CB -0.259 31.544 31.823 -0.033 0.000 0.995 72 V HN 0.608 nan 8.190 nan 0.000 0.467 73 Y N 5.529 125.884 120.300 0.092 0.000 2.331 73 Y HA 0.666 5.217 4.550 0.001 0.000 0.338 73 Y C 0.061 176.071 175.900 0.182 0.000 0.976 73 Y CA -0.604 57.576 58.100 0.133 0.000 1.137 73 Y CB 1.294 39.855 38.460 0.167 0.000 1.172 73 Y HN 0.440 nan 8.280 nan 0.000 0.478 74 L N 6.194 127.579 121.223 0.271 0.000 2.346 74 L HA 0.596 4.936 4.340 0.001 0.000 0.274 74 L C -2.480 174.599 176.870 0.349 0.000 1.007 74 L CA -2.419 52.581 54.840 0.265 0.000 0.818 74 L CB 2.409 44.571 42.059 0.171 0.000 1.284 74 L HN 0.363 nan 8.230 nan 0.000 0.424 75 P HA 0.067 nan 4.420 nan 0.000 0.275 75 P C -0.657 176.802 177.300 0.266 0.000 1.227 75 P CA -0.532 62.839 63.100 0.451 0.000 0.781 75 P CB 1.149 33.041 31.700 0.321 0.000 0.906 76 M N 4.439 124.183 119.600 0.239 0.000 2.252 76 M HA 0.035 4.516 4.480 0.001 0.000 0.348 76 M C 0.120 176.458 176.300 0.063 0.000 1.334 76 M CA 0.737 56.177 55.300 0.234 0.000 1.071 76 M CB 0.030 32.770 32.600 0.234 0.000 1.763 76 M HN 0.249 nan 8.290 nan 0.000 0.452 77 R N 4.006 124.398 120.500 -0.179 0.000 2.724 77 R HA 0.114 4.454 4.340 0.001 0.000 0.284 77 R C 0.507 176.091 176.300 -1.194 0.000 1.481 77 R CA -0.474 55.285 56.100 -0.568 0.000 1.652 77 R CB 0.534 30.542 30.300 -0.486 0.000 1.175 77 R HN 0.700 nan 8.270 nan 0.000 0.613 78 K N 1.737 121.773 120.400 -0.607 0.000 2.059 78 K HA -0.230 4.091 4.320 0.001 0.000 0.212 78 K C 1.127 177.533 176.600 -0.324 0.000 1.050 78 K CA 1.922 57.971 56.287 -0.396 0.000 0.927 78 K CB 0.235 32.687 32.500 -0.080 0.000 0.714 78 K HN 0.395 nan 8.250 nan 0.000 0.447 79 E N -0.558 119.496 120.200 -0.244 0.000 2.070 79 E HA -0.199 4.152 4.350 0.001 0.000 0.197 79 E C 1.955 178.454 176.600 -0.168 0.000 1.004 79 E CA 1.709 58.027 56.400 -0.136 0.000 0.805 79 E CB -0.161 29.488 29.700 -0.084 0.000 0.744 79 E HN 0.102 nan 8.360 nan 0.000 0.451 80 V N 0.852 120.573 119.914 -0.321 0.000 2.295 80 V HA -0.274 3.847 4.120 0.001 0.000 0.246 80 V C 2.076 178.080 176.094 -0.151 0.000 1.049 80 V CA 1.872 64.014 62.300 -0.264 0.000 1.024 80 V CB -0.774 30.830 31.823 -0.364 0.000 0.648 80 V HN 0.249 nan 8.190 nan 0.000 0.447 81 Y N 0.383 120.593 120.300 -0.150 0.000 2.274 81 Y HA -0.193 4.357 4.550 0.001 0.000 0.290 81 Y C 2.591 178.579 175.900 0.147 0.000 1.145 81 Y CA 1.238 59.248 58.100 -0.150 0.000 1.203 81 Y CB -1.111 37.106 38.460 -0.405 0.000 0.984 81 Y HN 0.287 nan 8.280 nan 0.000 0.533 82 Q N 0.630 120.552 119.800 0.203 0.000 2.119 82 Q HA -0.161 4.180 4.340 0.001 0.000 0.201 82 Q C 1.991 178.095 176.000 0.173 0.000 0.972 82 Q CA 1.720 57.652 55.803 0.214 0.000 0.847 82 Q CB -0.269 28.542 28.738 0.122 0.000 0.903 82 Q HN 0.558 nan 8.270 nan 0.000 0.433 83 Q N -0.963 118.900 119.800 0.105 0.000 2.119 83 Q HA -0.085 4.256 4.340 0.001 0.000 0.201 83 Q C 2.068 178.137 176.000 0.115 0.000 0.972 83 Q CA 1.524 57.377 55.803 0.083 0.000 0.847 83 Q CB 0.117 28.877 28.738 0.036 0.000 0.903 83 Q HN 0.275 nan 8.270 nan 0.000 0.433 84 V N 0.347 120.354 119.914 0.156 0.000 2.295 84 V HA -0.269 3.852 4.120 0.001 0.000 0.246 84 V C 2.369 178.609 176.094 0.243 0.000 1.049 84 V CA 1.903 64.310 62.300 0.178 0.000 1.024 84 V CB -0.722 31.220 31.823 0.198 0.000 0.648 84 V HN 0.374 nan 8.190 nan 0.000 0.447 85 S N 0.106 116.053 115.700 0.413 0.000 2.359 85 S HA -0.260 4.210 4.470 0.001 0.000 0.223 85 S C 2.243 176.967 174.600 0.208 0.000 1.039 85 S CA 2.335 60.755 58.200 0.365 0.000 1.042 85 S CB -0.476 62.964 63.200 0.399 0.000 0.915 85 S HN 0.618 nan 8.310 nan 0.000 0.439 86 S N 1.655 117.454 115.700 0.165 0.000 2.380 86 S HA -0.142 4.328 4.470 0.001 0.000 0.229 86 S C 2.007 176.657 174.600 0.082 0.000 1.043 86 S CA 1.461 59.726 58.200 0.108 0.000 1.038 86 S CB -0.474 62.776 63.200 0.084 0.000 0.872 86 S HN 0.547 nan 8.310 nan 0.000 0.456 87 R N 0.500 121.043 120.500 0.071 0.000 2.081 87 R HA 0.037 4.378 4.340 0.001 0.000 0.235 87 R C 2.280 178.596 176.300 0.028 0.000 1.131 87 R CA 1.312 57.437 56.100 0.042 0.000 0.960 87 R CB -0.573 29.745 30.300 0.030 0.000 0.856 87 R HN 0.418 nan 8.270 nan 0.000 0.436 88 I N 0.640 121.213 120.570 0.005 0.000 2.286 88 I HA -0.269 3.902 4.170 0.001 0.000 0.248 88 I C 2.296 178.443 176.117 0.050 0.000 1.115 88 I CA 0.976 62.245 61.300 -0.052 0.000 1.392 88 I CB -0.181 37.633 38.000 -0.310 0.000 1.065 88 I HN 0.132 nan 8.210 nan 0.000 0.418 89 M N 0.170 119.834 119.600 0.108 0.000 2.159 89 M HA -0.160 4.321 4.480 0.001 0.000 0.263 89 M C 1.948 178.298 176.300 0.083 0.000 1.063 89 M CA 1.538 56.904 55.300 0.111 0.000 1.110 89 M CB -1.532 31.130 32.600 0.103 0.000 1.374 89 M HN 0.258 nan 8.290 nan 0.000 0.411 90 N N 0.723 119.464 118.700 0.068 0.000 2.166 90 N HA -0.064 4.676 4.740 0.001 0.000 0.186 90 N C 1.878 177.428 175.510 0.066 0.000 1.019 90 N CA 1.098 54.182 53.050 0.057 0.000 0.856 90 N CB -0.363 38.150 38.487 0.042 0.000 0.993 90 N HN 0.405 nan 8.380 nan 0.000 0.426 91 L N 0.487 121.755 121.223 0.073 0.000 2.056 91 L HA -0.078 4.263 4.340 0.001 0.000 0.207 91 L C 2.227 179.220 176.870 0.205 0.000 1.078 91 L CA 0.788 55.694 54.840 0.110 0.000 0.749 91 L CB -0.591 41.524 42.059 0.093 0.000 0.901 91 L HN 0.102 nan 8.230 nan 0.000 0.433 92 L N -0.274 121.049 121.223 0.166 0.000 2.083 92 L HA -0.184 4.157 4.340 0.001 0.000 0.209 92 L C 2.738 179.734 176.870 0.210 0.000 1.083 92 L CA 1.098 56.056 54.840 0.196 0.000 0.752 92 L CB -0.566 41.552 42.059 0.097 0.000 0.899 92 L HN 0.255 nan 8.230 nan 0.000 0.433 93 R N 0.502 121.080 120.500 0.131 0.000 2.303 93 R HA -0.159 4.182 4.340 0.001 0.000 0.225 93 R C 1.573 177.916 176.300 0.071 0.000 1.114 93 R CA 0.935 57.091 56.100 0.094 0.000 1.007 93 R CB 0.037 30.377 30.300 0.066 0.000 0.861 93 R HN 0.492 nan 8.270 nan 0.000 0.471 94 E N -1.462 118.780 120.200 0.069 0.000 2.474 94 E HA -0.090 4.261 4.350 0.001 0.000 0.194 94 E C 0.468 176.957 176.600 -0.185 0.000 1.041 94 E CA 0.380 56.739 56.400 -0.067 0.000 0.874 94 E CB 0.353 29.972 29.700 -0.136 0.000 0.914 94 E HN 0.429 nan 8.360 nan 0.000 0.498 95 Y N -0.201 120.109 120.300 0.018 0.000 2.478 95 Y HA 0.212 4.763 4.550 0.001 0.000 0.261 95 Y C 0.620 176.537 175.900 0.029 0.000 1.127 95 Y CA -0.004 58.109 58.100 0.021 0.000 1.288 95 Y CB 1.298 39.769 38.460 0.019 0.000 1.084 95 Y HN -0.200 nan 8.280 nan 0.000 0.530 96 S N -0.978 114.810 115.700 0.146 0.000 2.579 96 S HA 0.221 4.691 4.470 0.001 0.000 0.290 96 S C -0.327 174.321 174.600 0.081 0.000 1.123 96 S CA -0.626 57.637 58.200 0.105 0.000 0.894 96 S CB 0.713 63.987 63.200 0.124 0.000 1.095 96 S HN 0.115 nan 8.310 nan 0.000 0.450 97 E N 2.286 122.522 120.200 0.060 0.000 2.216 97 E HA 0.142 4.492 4.350 0.001 0.000 0.192 97 E C 0.014 176.649 176.600 0.057 0.000 0.988 97 E CA 0.765 57.195 56.400 0.050 0.000 0.834 97 E CB 0.102 29.823 29.700 0.035 0.000 0.772 97 E HN 0.480 nan 8.360 nan 0.000 0.479 98 K N 1.205 121.644 120.400 0.065 0.000 2.127 98 K HA 0.267 4.587 4.320 0.001 0.000 0.261 98 K C -0.573 176.081 176.600 0.091 0.000 1.129 98 K CA -0.054 56.274 56.287 0.069 0.000 0.993 98 K CB 0.204 32.744 32.500 0.066 0.000 1.410 98 K HN 0.104 nan 8.250 nan 0.000 0.380 99 I N 1.008 121.632 120.570 0.089 0.000 2.608 99 I HA 0.211 4.381 4.170 0.001 0.000 0.295 99 I C -1.203 174.980 176.117 0.110 0.000 1.049 99 I CA -0.716 60.649 61.300 0.109 0.000 1.063 99 I CB 1.928 39.986 38.000 0.097 0.000 1.248 99 I HN 0.443 nan 8.210 nan 0.000 0.424 100 E N 7.963 128.255 120.200 0.153 0.000 2.141 100 E HA 0.375 4.726 4.350 0.001 0.000 0.259 100 E C -1.232 175.471 176.600 0.171 0.000 0.883 100 E CA -0.617 55.875 56.400 0.154 0.000 0.744 100 E CB 1.151 30.949 29.700 0.165 0.000 1.150 100 E HN 0.583 nan 8.360 nan 0.000 0.420 101 I N 5.073 125.707 120.570 0.107 0.000 2.311 101 I HA 0.094 4.265 4.170 0.001 0.000 0.297 101 I C 1.197 177.365 176.117 0.085 0.000 1.131 101 I CA -0.074 61.269 61.300 0.071 0.000 1.289 101 I CB 0.826 38.856 38.000 0.050 0.000 1.446 101 I HN 0.686 nan 8.210 nan 0.000 0.524 102 A N 4.826 127.722 122.820 0.126 0.000 2.014 102 A HA 0.000 4.321 4.320 0.001 0.000 0.218 102 A C 1.107 178.730 177.584 0.065 0.000 1.163 102 A CA 1.390 53.515 52.037 0.147 0.000 0.652 102 A CB -0.048 19.138 19.000 0.310 0.000 0.808 102 A HN 0.719 nan 8.150 nan 0.000 0.449 103 S N -3.152 112.547 115.700 -0.001 0.000 2.683 103 S HA 0.367 4.837 4.470 0.001 0.000 0.269 103 S C 0.522 175.085 174.600 -0.062 0.000 1.165 103 S CA 0.088 58.278 58.200 -0.016 0.000 0.840 103 S CB -0.205 62.980 63.200 -0.024 0.000 1.169 103 S HN 0.374 nan 8.310 nan 0.000 0.490 104 I N 1.177 121.745 120.570 -0.003 0.000 2.530 104 I HA -0.095 4.076 4.170 0.001 0.000 0.257 104 I C 0.905 176.912 176.117 -0.184 0.000 1.179 104 I CA 2.296 63.625 61.300 0.049 0.000 1.440 104 I CB -0.115 38.042 38.000 0.261 0.000 1.087 104 I HN 0.800 nan 8.210 nan 0.000 0.440 105 D N 0.110 120.246 120.400 -0.440 0.000 2.636 105 D HA 0.053 4.693 4.640 0.001 0.000 0.270 105 D C -0.229 175.224 176.300 -1.412 0.000 1.430 105 D CA -0.255 53.065 54.000 -1.133 0.000 0.796 105 D CB 0.088 40.419 40.800 -0.781 0.000 1.117 105 D HN 0.610 nan 8.370 nan 0.000 0.480 106 E N -0.485 119.191 120.200 -0.872 0.000 2.372 106 E HA 0.708 5.059 4.350 0.001 0.000 0.279 106 E C -1.740 174.576 176.600 -0.474 0.000 0.946 106 E CA -1.317 54.613 56.400 -0.783 0.000 0.769 106 E CB 2.169 31.596 29.700 -0.456 0.000 1.230 106 E HN 0.091 nan 8.360 nan 0.000 0.442 107 A N 1.592 124.088 122.820 -0.540 0.000 2.594 107 A HA 0.640 4.961 4.320 0.001 0.000 0.295 107 A C -2.090 175.377 177.584 -0.196 0.000 1.071 107 A CA -0.769 51.152 52.037 -0.194 0.000 0.685 107 A CB 1.104 20.040 19.000 -0.105 0.000 1.285 107 A HN 0.517 nan 8.150 nan 0.000 0.405 108 Y N 0.187 120.556 120.300 0.114 0.000 2.446 108 Y HA 0.720 5.271 4.550 0.001 0.000 0.338 108 Y C -0.062 175.903 175.900 0.109 0.000 1.055 108 Y CA -0.756 57.452 58.100 0.180 0.000 1.101 108 Y CB 1.905 40.497 38.460 0.219 0.000 1.221 108 Y HN 0.553 nan 8.280 nan 0.000 0.460 109 L N 2.536 123.916 121.223 0.260 0.000 2.386 109 L HA 0.401 4.742 4.340 0.001 0.000 0.271 109 L C -0.962 176.018 176.870 0.183 0.000 0.993 109 L CA -0.952 53.997 54.840 0.181 0.000 0.819 109 L CB 1.982 44.120 42.059 0.133 0.000 1.294 109 L HN 0.543 nan 8.230 nan 0.000 0.414 110 D N 4.128 124.617 120.400 0.148 0.000 2.411 110 D HA 0.234 4.874 4.640 0.001 0.000 0.225 110 D C 0.493 176.861 176.300 0.115 0.000 1.156 110 D CA -0.241 53.837 54.000 0.129 0.000 0.874 110 D CB 1.048 41.907 40.800 0.098 0.000 1.034 110 D HN 0.568 nan 8.370 nan 0.000 0.502 111 I N 0.714 121.358 120.570 0.122 0.000 3.856 111 I HA 0.164 4.335 4.170 0.001 0.000 0.333 111 I C 1.055 177.221 176.117 0.083 0.000 1.525 111 I CA -0.563 60.801 61.300 0.106 0.000 1.173 111 I CB 0.316 38.387 38.000 0.118 0.000 1.175 111 I HN -0.039 nan 8.210 nan 0.000 0.424 112 S N 2.476 118.222 115.700 0.077 0.000 2.359 112 S HA -0.204 4.267 4.470 0.001 0.000 0.224 112 S C 1.006 175.622 174.600 0.027 0.000 1.035 112 S CA 2.248 60.478 58.200 0.050 0.000 1.018 112 S CB -0.429 62.804 63.200 0.056 0.000 0.876 112 S HN 0.864 nan 8.310 nan 0.000 0.448 113 D N -0.413 120.007 120.400 0.033 0.000 2.895 113 D HA 0.339 4.980 4.640 0.001 0.000 0.258 113 D C 0.461 176.778 176.300 0.030 0.000 1.311 113 D CA -0.170 53.844 54.000 0.022 0.000 0.843 113 D CB 0.408 41.220 40.800 0.019 0.000 1.055 113 D HN 0.034 nan 8.370 nan 0.000 0.486 114 K N -0.122 120.302 120.400 0.040 0.000 2.511 114 K HA 0.251 4.572 4.320 0.001 0.000 0.209 114 K C -0.250 176.379 176.600 0.049 0.000 1.301 114 K CA 0.416 56.733 56.287 0.051 0.000 0.967 114 K CB 1.283 33.829 32.500 0.077 0.000 1.109 114 K HN 0.212 nan 8.250 nan 0.000 0.561 115 V N -2.007 117.929 119.914 0.038 0.000 3.258 115 V HA 0.654 4.775 4.120 0.001 0.000 0.299 115 V C -1.883 174.209 176.094 -0.003 0.000 1.376 115 V CA -1.308 61.010 62.300 0.030 0.000 1.063 115 V CB 2.077 33.931 31.823 0.052 0.000 1.103 115 V HN -0.030 nan 8.190 nan 0.000 0.451 116 R N 2.046 122.537 120.500 -0.016 0.000 2.561 116 R HA 0.685 5.025 4.340 0.001 0.000 0.297 116 R C -0.961 175.293 176.300 -0.076 0.000 0.969 116 R CA 0.194 56.260 56.100 -0.057 0.000 0.879 116 R CB 1.363 31.637 30.300 -0.044 0.000 1.178 116 R HN 1.287 nan 8.270 nan 0.000 0.445 117 D N 1.880 122.183 120.400 -0.163 0.000 10.806 117 D HA -0.244 4.397 4.640 0.001 0.000 0.351 117 D C -0.416 175.799 176.300 -0.143 0.000 3.130 117 D CA 0.280 54.159 54.000 -0.203 0.000 2.646 117 D CB 0.006 40.754 40.800 -0.088 0.000 1.204 117 D HN 0.558 nan 8.370 nan 0.000 0.941 118 Y N 0.991 121.313 120.300 0.036 0.000 2.352 118 Y HA -0.054 4.496 4.550 0.001 0.000 0.292 118 Y C 2.842 178.795 175.900 0.089 0.000 1.136 118 Y CA 1.726 59.867 58.100 0.069 0.000 1.227 118 Y CB -0.567 37.929 38.460 0.061 0.000 0.991 118 Y HN 0.476 nan 8.280 nan 0.000 0.545 119 R N 0.791 121.403 120.500 0.187 0.000 2.097 119 R HA -0.210 4.131 4.340 0.001 0.000 0.236 119 R C 1.993 178.397 176.300 0.174 0.000 1.135 119 R CA 2.235 58.422 56.100 0.145 0.000 0.934 119 R CB -0.212 30.135 30.300 0.078 0.000 0.846 119 R HN 0.391 nan 8.270 nan 0.000 0.431 120 E N -0.288 119.985 120.200 0.122 0.000 2.110 120 E HA -0.191 4.160 4.350 0.001 0.000 0.193 120 E C 1.976 178.657 176.600 0.135 0.000 0.988 120 E CA 0.993 57.458 56.400 0.109 0.000 0.804 120 E CB -0.128 29.612 29.700 0.068 0.000 0.745 120 E HN 0.503 nan 8.360 nan 0.000 0.458 121 A N 1.148 124.068 122.820 0.166 0.000 1.865 121 A HA -0.242 4.079 4.320 0.001 0.000 0.217 121 A C 2.061 179.758 177.584 0.189 0.000 1.191 121 A CA 1.537 53.687 52.037 0.188 0.000 0.623 121 A CB -0.935 18.234 19.000 0.281 0.000 0.826 121 A HN 0.380 nan 8.150 nan 0.000 0.444 122 Y N 1.558 121.921 120.300 0.105 0.000 2.114 122 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 122 Y C 2.295 178.219 175.900 0.042 0.000 1.165 122 Y CA 2.273 60.413 58.100 0.067 0.000 1.148 122 Y CB -0.239 38.259 38.460 0.063 0.000 0.972 122 Y HN 0.353 nan 8.280 nan 0.000 0.504 123 N N 0.148 118.938 118.700 0.150 0.000 2.166 123 N HA -0.167 4.574 4.740 0.001 0.000 0.186 123 N C 1.832 177.332 175.510 -0.016 0.000 1.019 123 N CA 1.354 54.437 53.050 0.053 0.000 0.856 123 N CB -0.611 37.940 38.487 0.106 0.000 0.993 123 N HN 0.384 nan 8.380 nan 0.000 0.426 124 L N 1.208 122.440 121.223 0.014 0.000 2.141 124 L HA 0.054 4.395 4.340 0.001 0.000 0.209 124 L C 2.049 178.847 176.870 -0.119 0.000 1.094 124 L CA 1.443 56.281 54.840 -0.004 0.000 0.763 124 L CB -1.058 41.032 42.059 0.052 0.000 0.908 124 L HN 0.096 nan 8.230 nan 0.000 0.437 125 G N -0.540 108.175 108.800 -0.141 0.000 2.402 125 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 125 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 125 G C 1.597 176.350 174.900 -0.245 0.000 1.162 125 G CA 0.981 45.958 45.100 -0.204 0.000 0.777 125 G HN 0.430 nan 8.290 nan 0.000 0.539 126 L N -0.010 121.050 121.223 -0.272 0.000 2.093 126 L HA -0.013 4.328 4.340 0.001 0.000 0.208 126 L C 2.869 179.654 176.870 -0.142 0.000 1.085 126 L CA 1.048 55.757 54.840 -0.219 0.000 0.755 126 L CB -0.359 41.572 42.059 -0.214 0.000 0.904 126 L HN 0.271 nan 8.230 nan 0.000 0.435 127 E N 0.314 120.446 120.200 -0.114 0.000 2.077 127 E HA -0.225 4.125 4.350 0.001 0.000 0.193 127 E C 2.274 178.791 176.600 -0.139 0.000 0.989 127 E CA 1.318 57.683 56.400 -0.058 0.000 0.800 127 E CB -0.086 29.636 29.700 0.036 0.000 0.746 127 E HN 0.488 nan 8.360 nan 0.000 0.452 128 I N 1.049 121.425 120.570 -0.322 0.000 2.252 128 I HA -0.266 3.905 4.170 0.001 0.000 0.245 128 I C 2.305 178.279 176.117 -0.238 0.000 1.102 128 I CA 1.106 62.130 61.300 -0.461 0.000 1.385 128 I CB -0.254 37.395 38.000 -0.585 0.000 1.064 128 I HN 0.032 nan 8.210 nan 0.000 0.414 129 K N 0.693 120.979 120.400 -0.190 0.000 2.026 129 K HA -0.162 4.159 4.320 0.001 0.000 0.208 129 K C 1.969 178.508 176.600 -0.102 0.000 1.048 129 K CA 1.398 57.603 56.287 -0.137 0.000 0.929 129 K CB -0.289 32.135 32.500 -0.127 0.000 0.713 129 K HN 0.288 nan 8.250 nan 0.000 0.439 130 N N 1.242 119.890 118.700 -0.086 0.000 2.104 130 N HA -0.173 4.567 4.740 0.001 0.000 0.190 130 N C 1.748 177.238 175.510 -0.034 0.000 1.024 130 N CA 1.213 54.232 53.050 -0.050 0.000 0.853 130 N CB -0.098 38.369 38.487 -0.034 0.000 1.008 130 N HN 0.066 nan 8.380 nan 0.000 0.424 131 K N 1.408 121.793 120.400 -0.026 0.000 2.057 131 K HA 0.070 4.390 4.320 0.001 0.000 0.207 131 K C 1.934 178.525 176.600 -0.014 0.000 1.049 131 K CA 0.814 57.110 56.287 0.014 0.000 0.931 131 K CB -0.288 32.270 32.500 0.097 0.000 0.714 131 K HN 0.161 nan 8.250 nan 0.000 0.440 132 I N 0.198 120.734 120.570 -0.057 0.000 2.353 132 I HA -0.193 3.978 4.170 0.001 0.000 0.248 132 I C 2.022 178.089 176.117 -0.083 0.000 1.119 132 I CA 0.447 61.694 61.300 -0.088 0.000 1.417 132 I CB -0.245 37.667 38.000 -0.148 0.000 1.078 132 I HN 0.147 nan 8.210 nan 0.000 0.421 133 L N 1.144 122.325 121.223 -0.070 0.000 2.046 133 L HA -0.221 4.120 4.340 0.001 0.000 0.208 133 L C 2.451 179.298 176.870 -0.037 0.000 1.077 133 L CA 1.942 56.749 54.840 -0.055 0.000 0.747 133 L CB -0.708 41.324 42.059 -0.045 0.000 0.896 133 L HN 0.278 nan 8.230 nan 0.000 0.432 134 E N -0.828 119.356 120.200 -0.027 0.000 2.031 134 E HA -0.224 4.126 4.350 0.001 0.000 0.193 134 E C 1.972 178.564 176.600 -0.014 0.000 0.994 134 E CA 1.134 57.525 56.400 -0.015 0.000 0.800 134 E CB 0.039 29.736 29.700 -0.005 0.000 0.752 134 E HN 0.368 nan 8.360 nan 0.000 0.447 135 K N 0.024 120.414 120.400 -0.016 0.000 2.031 135 K HA -0.065 4.255 4.320 0.001 0.000 0.205 135 K C 1.584 178.170 176.600 -0.023 0.000 1.049 135 K CA 1.023 57.301 56.287 -0.014 0.000 0.939 135 K CB 0.118 32.614 32.500 -0.008 0.000 0.717 135 K HN 0.178 nan 8.250 nan 0.000 0.438 136 E N 0.160 120.335 120.200 -0.041 0.000 2.630 136 E HA 0.088 4.438 4.350 0.001 0.000 0.218 136 E C -0.490 176.081 176.600 -0.048 0.000 0.977 136 E CA -0.116 56.256 56.400 -0.046 0.000 1.038 136 E CB 0.758 30.416 29.700 -0.069 0.000 1.051 136 E HN 0.152 nan 8.360 nan 0.000 0.487 137 K N 0.999 121.372 120.400 -0.044 0.000 3.035 137 K HA -0.163 4.158 4.320 0.001 0.000 0.262 137 K C -0.269 176.299 176.600 -0.053 0.000 1.024 137 K CA 0.532 56.796 56.287 -0.038 0.000 0.748 137 K CB -0.841 31.646 32.500 -0.022 0.000 1.247 137 K HN 0.108 nan 8.250 nan 0.000 0.482 138 I N 1.484 122.004 120.570 -0.084 0.000 2.406 138 I HA 0.103 4.274 4.170 0.001 0.000 0.290 138 I C 1.074 177.124 176.117 -0.112 0.000 0.999 138 I CA -0.312 60.921 61.300 -0.111 0.000 1.124 138 I CB 1.530 39.427 38.000 -0.170 0.000 1.289 138 I HN 0.094 nan 8.210 nan 0.000 0.441 139 T N 4.404 118.909 114.554 -0.083 0.000 2.889 139 T HA 0.691 5.042 4.350 0.001 0.000 0.291 139 T C -0.011 174.661 174.700 -0.047 0.000 0.995 139 T CA -0.531 61.535 62.100 -0.055 0.000 1.092 139 T CB 1.729 70.590 68.868 -0.013 0.000 0.954 139 T HN 0.506 nan 8.240 nan 0.000 0.506 140 V N -0.323 119.570 119.914 -0.036 0.000 3.167 140 V HA 0.906 5.027 4.120 0.001 0.000 0.310 140 V C -0.638 175.445 176.094 -0.019 0.000 1.207 140 V CA -0.941 61.362 62.300 0.005 0.000 1.059 140 V CB 1.860 33.701 31.823 0.031 0.000 1.079 140 V HN 1.024 nan 8.190 nan 0.000 0.446 141 T N 1.293 115.833 114.554 -0.023 0.000 2.824 141 T HA 0.701 5.052 4.350 0.001 0.000 0.282 141 T C -0.675 173.989 174.700 -0.059 0.000 0.993 141 T CA -0.347 61.738 62.100 -0.026 0.000 0.967 141 T CB 1.506 70.384 68.868 0.016 0.000 0.960 141 T HN 0.770 nan 8.240 nan 0.000 0.441 142 V N 2.283 122.170 119.914 -0.045 0.000 2.483 142 V HA 0.821 4.941 4.120 0.001 0.000 0.295 142 V C 0.599 176.723 176.094 0.051 0.000 1.035 142 V CA -0.605 61.670 62.300 -0.040 0.000 0.896 142 V CB 1.821 33.597 31.823 -0.078 0.000 0.986 142 V HN 1.044 nan 8.190 nan 0.000 0.447 143 G N 4.364 113.242 108.800 0.131 0.000 2.530 143 G HA2 0.777 4.738 3.960 0.001 0.000 0.316 143 G HA3 0.777 4.738 3.960 0.001 0.000 0.316 143 G C -1.213 173.796 174.900 0.181 0.000 1.298 143 G CA -0.441 44.768 45.100 0.181 0.000 0.948 143 G HN 0.582 nan 8.290 nan 0.000 0.486 144 I N 1.496 122.149 120.570 0.139 0.000 2.499 144 I HA 0.603 4.774 4.170 0.001 0.000 0.288 144 I C -0.016 176.155 176.117 0.089 0.000 1.048 144 I CA -0.472 60.920 61.300 0.153 0.000 1.062 144 I CB 2.267 40.364 38.000 0.162 0.000 1.238 144 I HN 0.577 nan 8.210 nan 0.000 0.426 145 S N 3.352 119.161 115.700 0.183 0.000 2.873 145 S HA 0.342 4.812 4.470 0.001 0.000 0.303 145 S C 0.178 174.963 174.600 0.308 0.000 1.222 145 S CA -0.600 57.689 58.200 0.148 0.000 0.923 145 S CB 1.315 64.610 63.200 0.157 0.000 1.286 145 S HN 0.733 nan 8.310 nan 0.000 0.571 146 K N 0.244 120.772 120.400 0.214 0.000 2.361 146 K HA 0.200 4.521 4.320 0.001 0.000 0.196 146 K C 0.234 176.895 176.600 0.102 0.000 1.039 146 K CA 0.512 56.861 56.287 0.103 0.000 1.001 146 K CB -0.387 31.922 32.500 -0.318 0.000 0.795 146 K HN 0.463 nan 8.250 nan 0.000 0.495 147 N N -0.409 118.415 118.700 0.208 0.000 2.774 147 N HA 0.167 4.908 4.740 0.001 0.000 0.264 147 N C -0.288 175.391 175.510 0.282 0.000 1.415 147 N CA -1.106 52.100 53.050 0.260 0.000 0.815 147 N CB 1.193 39.920 38.487 0.400 0.000 1.514 147 N HN -0.248 nan 8.380 nan 0.000 0.523 148 K N -0.469 120.075 120.400 0.240 0.000 2.057 148 K HA -0.041 4.279 4.320 0.001 0.000 0.207 148 K C 1.369 178.013 176.600 0.074 0.000 1.049 148 K CA 1.459 57.796 56.287 0.083 0.000 0.931 148 K CB -0.386 31.902 32.500 -0.354 0.000 0.714 148 K HN 0.323 nan 8.250 nan 0.000 0.440 149 V N 0.794 120.672 119.914 -0.059 0.000 2.343 149 V HA -0.224 3.897 4.120 0.001 0.000 0.247 149 V C 1.928 177.820 176.094 -0.336 0.000 1.051 149 V CA 1.761 63.869 62.300 -0.319 0.000 1.036 149 V CB -0.508 30.907 31.823 -0.681 0.000 0.654 149 V HN 0.176 nan 8.190 nan 0.000 0.451 150 F N 0.235 120.147 119.950 -0.064 0.000 2.367 150 F HA 0.089 4.616 4.527 0.000 0.000 0.298 150 F C 2.353 178.140 175.800 -0.021 0.000 1.094 150 F CA 0.933 58.904 58.000 -0.048 0.000 1.409 150 F CB -0.565 38.416 39.000 -0.030 0.000 1.064 150 F HN 0.066 nan 8.300 nan 0.000 0.528 151 A N 0.233 123.162 122.820 0.182 0.000 1.902 151 A HA -0.230 4.091 4.320 0.001 0.000 0.217 151 A C 2.197 179.775 177.584 -0.010 0.000 1.181 151 A CA 1.889 54.025 52.037 0.165 0.000 0.623 151 A CB -0.675 18.502 19.000 0.294 0.000 0.818 151 A HN 0.334 nan 8.150 nan 0.000 0.443 152 K N -0.208 120.023 120.400 -0.281 0.000 2.026 152 K HA -0.096 4.225 4.320 0.001 0.000 0.208 152 K C 1.791 178.232 176.600 -0.266 0.000 1.048 152 K CA 1.732 57.600 56.287 -0.699 0.000 0.929 152 K CB -0.373 31.700 32.500 -0.712 0.000 0.713 152 K HN 0.447 nan 8.250 nan 0.000 0.439 153 I N 1.086 121.546 120.570 -0.183 0.000 2.264 153 I HA -0.293 3.878 4.170 0.001 0.000 0.248 153 I C 2.419 178.528 176.117 -0.012 0.000 1.111 153 I CA 1.262 62.498 61.300 -0.107 0.000 1.382 153 I CB -0.336 37.578 38.000 -0.144 0.000 1.060 153 I HN 0.337 nan 8.210 nan 0.000 0.418 154 A N 0.485 123.325 122.820 0.033 0.000 1.972 154 A HA -0.137 4.184 4.320 0.001 0.000 0.219 154 A C 2.507 180.137 177.584 0.077 0.000 1.169 154 A CA 1.764 53.840 52.037 0.065 0.000 0.635 154 A CB -0.684 18.366 19.000 0.083 0.000 0.810 154 A HN 0.443 nan 8.150 nan 0.000 0.446 155 A N -0.141 122.745 122.820 0.110 0.000 1.897 155 A HA -0.120 4.200 4.320 0.001 0.000 0.215 155 A C 1.774 179.420 177.584 0.104 0.000 1.181 155 A CA 1.647 53.775 52.037 0.152 0.000 0.620 155 A CB -0.480 18.727 19.000 0.344 0.000 0.821 155 A HN 0.427 nan 8.150 nan 0.000 0.443 156 D N -0.242 120.200 120.400 0.070 0.000 2.149 156 D HA -0.149 4.492 4.640 0.001 0.000 0.198 156 D C 1.913 178.240 176.300 0.046 0.000 0.990 156 D CA 1.376 55.406 54.000 0.050 0.000 0.839 156 D CB -0.313 40.492 40.800 0.008 0.000 0.948 156 D HN 0.477 nan 8.370 nan 0.000 0.460 157 M N -0.045 119.577 119.600 0.038 0.000 2.374 157 M HA -0.051 4.430 4.480 0.001 0.000 0.264 157 M C 1.775 178.097 176.300 0.038 0.000 1.067 157 M CA 0.935 56.255 55.300 0.034 0.000 1.103 157 M CB 0.195 32.813 32.600 0.030 0.000 1.402 157 M HN -0.062 nan 8.290 nan 0.000 0.444 158 A N -0.872 121.976 122.820 0.046 0.000 2.348 158 A HA 0.123 4.444 4.320 0.001 0.000 0.224 158 A C 0.526 178.128 177.584 0.031 0.000 1.227 158 A CA -0.130 51.931 52.037 0.039 0.000 0.885 158 A CB 0.094 19.121 19.000 0.046 0.000 0.933 158 A HN 0.056 nan 8.150 nan 0.000 0.506 159 K N 1.985 122.415 120.400 0.049 0.000 2.448 159 K HA 0.231 4.552 4.320 0.001 0.000 0.278 159 K C -2.345 174.257 176.600 0.004 0.000 1.009 159 K CA -0.780 55.541 56.287 0.057 0.000 0.995 159 K CB 0.609 33.189 32.500 0.133 0.000 0.917 159 K HN 0.350 nan 8.250 nan 0.000 0.481 160 P HA 0.200 nan 4.420 nan 0.000 0.288 160 P C -0.464 176.776 177.300 -0.101 0.000 1.297 160 P CA -0.606 62.404 63.100 -0.151 0.000 0.864 160 P CB 0.546 31.920 31.700 -0.543 0.000 1.237 161 N N -1.209 117.459 118.700 -0.052 0.000 2.707 161 N HA -0.147 4.594 4.740 0.001 0.000 0.253 161 N C -0.072 175.416 175.510 -0.036 0.000 0.998 161 N CA 1.267 54.294 53.050 -0.039 0.000 0.751 161 N CB -1.329 37.132 38.487 -0.043 0.000 0.920 161 N HN 0.758 nan 8.380 nan 0.000 0.539 162 G N -0.420 108.366 108.800 -0.023 0.000 3.108 162 G HA2 0.803 4.764 3.960 0.001 0.000 0.268 162 G HA3 0.803 4.764 3.960 0.001 0.000 0.268 162 G C -0.749 174.143 174.900 -0.013 0.000 1.361 162 G CA -0.421 44.672 45.100 -0.010 0.000 1.047 162 G HN 0.504 nan 8.290 nan 0.000 0.540 163 I N -0.964 119.612 120.570 0.011 0.000 2.722 163 I HA 0.718 4.889 4.170 0.001 0.000 0.292 163 I C -1.558 174.624 176.117 0.108 0.000 1.267 163 I CA -0.876 60.430 61.300 0.010 0.000 1.036 163 I CB 2.224 40.152 38.000 -0.120 0.000 1.281 163 I HN 0.605 nan 8.210 nan 0.000 0.423 164 K N 5.968 126.439 120.400 0.118 0.000 2.546 164 K HA 0.674 4.995 4.320 0.001 0.000 0.264 164 K C -2.294 174.368 176.600 0.102 0.000 0.937 164 K CA -0.628 55.736 56.287 0.129 0.000 0.833 164 K CB 2.504 35.050 32.500 0.077 0.000 1.378 164 K HN 0.430 nan 8.250 nan 0.000 0.432 165 V N 4.791 124.737 119.914 0.053 0.000 2.495 165 V HA 0.492 4.613 4.120 0.001 0.000 0.298 165 V C -0.364 175.639 176.094 -0.152 0.000 1.031 165 V CA -0.735 61.519 62.300 -0.078 0.000 0.871 165 V CB 1.598 33.345 31.823 -0.127 0.000 0.988 165 V HN 0.656 nan 8.190 nan 0.000 0.432 166 I N 4.697 125.143 120.570 -0.207 0.000 2.428 166 I HA 0.297 4.468 4.170 0.001 0.000 0.279 166 I C -0.177 175.748 176.117 -0.319 0.000 1.040 166 I CA -0.580 60.618 61.300 -0.171 0.000 1.171 166 I CB 1.314 39.290 38.000 -0.041 0.000 1.312 166 I HN 0.773 nan 8.210 nan 0.000 0.470 167 D N 3.211 123.420 120.400 -0.319 0.000 2.398 167 D HA 0.063 4.703 4.640 0.001 0.000 0.247 167 D C 0.670 176.941 176.300 -0.048 0.000 1.227 167 D CA -0.401 53.460 54.000 -0.232 0.000 0.980 167 D CB 0.822 41.593 40.800 -0.048 0.000 1.106 167 D HN 0.264 nan 8.370 nan 0.000 0.493 168 D N -0.521 119.952 120.400 0.123 0.000 2.190 168 D HA -0.155 4.486 4.640 0.001 0.000 0.200 168 D C 1.553 177.837 176.300 -0.027 0.000 0.992 168 D CA 1.297 55.327 54.000 0.050 0.000 0.854 168 D CB -0.129 40.758 40.800 0.144 0.000 0.936 168 D HN 0.473 nan 8.370 nan 0.000 0.462 169 E N 0.396 120.591 120.200 -0.008 0.000 2.046 169 E HA -0.104 4.247 4.350 0.001 0.000 0.190 169 E C 1.898 178.466 176.600 -0.054 0.000 0.982 169 E CA 0.717 57.102 56.400 -0.025 0.000 0.800 169 E CB -0.170 29.525 29.700 -0.008 0.000 0.756 169 E HN 0.389 nan 8.360 nan 0.000 0.449 170 E N 0.282 120.442 120.200 -0.066 0.000 2.204 170 E HA -0.140 4.211 4.350 0.001 0.000 0.194 170 E C 1.737 178.273 176.600 -0.107 0.000 0.989 170 E CA 0.776 57.133 56.400 -0.071 0.000 0.824 170 E CB 0.213 29.872 29.700 -0.068 0.000 0.756 170 E HN 0.066 nan 8.360 nan 0.000 0.477 171 V N 1.652 121.445 119.914 -0.202 0.000 2.307 171 V HA -0.250 3.871 4.120 0.001 0.000 0.245 171 V C 2.309 178.261 176.094 -0.238 0.000 1.045 171 V CA 1.666 63.727 62.300 -0.397 0.000 1.024 171 V CB -0.451 30.980 31.823 -0.655 0.000 0.651 171 V HN 0.204 nan 8.190 nan 0.000 0.449 172 K N 0.198 120.505 120.400 -0.155 0.000 2.074 172 K HA -0.224 4.097 4.320 0.001 0.000 0.209 172 K C 2.224 178.795 176.600 -0.047 0.000 1.048 172 K CA 1.609 57.845 56.287 -0.085 0.000 0.926 172 K CB -0.458 32.008 32.500 -0.058 0.000 0.713 172 K HN 0.396 nan 8.250 nan 0.000 0.444 173 R N 0.984 121.458 120.500 -0.043 0.000 2.066 173 R HA -0.028 4.313 4.340 0.001 0.000 0.232 173 R C 2.499 178.801 176.300 0.004 0.000 1.131 173 R CA 0.963 57.052 56.100 -0.018 0.000 0.955 173 R CB -0.218 30.070 30.300 -0.019 0.000 0.851 173 R HN 0.093 nan 8.270 nan 0.000 0.432 174 L N 0.540 121.775 121.223 0.019 0.000 2.083 174 L HA -0.162 4.179 4.340 0.001 0.000 0.209 174 L C 2.366 179.296 176.870 0.099 0.000 1.083 174 L CA 1.041 55.930 54.840 0.082 0.000 0.752 174 L CB -0.310 41.860 42.059 0.185 0.000 0.899 174 L HN 0.298 nan 8.230 nan 0.000 0.433 175 I N -0.358 120.264 120.570 0.088 0.000 2.530 175 I HA -0.298 3.873 4.170 0.001 0.000 0.257 175 I C 2.653 178.792 176.117 0.037 0.000 1.179 175 I CA 1.266 62.616 61.300 0.083 0.000 1.440 175 I CB -0.208 37.820 38.000 0.047 0.000 1.087 175 I HN 0.294 nan 8.210 nan 0.000 0.440 176 R N -0.086 120.428 120.500 0.024 0.000 2.316 176 R HA 0.008 4.349 4.340 0.001 0.000 0.201 176 R C 1.899 178.204 176.300 0.010 0.000 0.888 176 R CA 0.321 56.428 56.100 0.011 0.000 1.041 176 R CB 0.379 30.682 30.300 0.004 0.000 1.115 176 R HN 0.031 nan 8.270 nan 0.000 0.559 177 E N 0.210 120.418 120.200 0.015 0.000 2.201 177 E HA 0.067 4.418 4.350 0.001 0.000 0.193 177 E C -0.297 176.308 176.600 0.010 0.000 0.957 177 E CA 0.036 56.442 56.400 0.010 0.000 0.858 177 E CB 0.206 29.912 29.700 0.010 0.000 0.816 177 E HN 0.079 nan 8.360 nan 0.000 0.475 178 L N 2.123 123.357 121.223 0.018 0.000 2.499 178 L HA 0.075 4.415 4.340 0.001 0.000 0.273 178 L C -0.197 176.667 176.870 -0.010 0.000 1.195 178 L CA 0.232 55.076 54.840 0.006 0.000 0.882 178 L CB 0.569 42.636 42.059 0.013 0.000 1.133 178 L HN -0.013 nan 8.230 nan 0.000 0.483 179 D N 4.016 124.406 120.400 -0.016 0.000 2.401 179 D HA -0.110 4.531 4.640 0.001 0.000 0.254 179 D C 1.349 177.629 176.300 -0.033 0.000 1.192 179 D CA 0.018 54.005 54.000 -0.021 0.000 0.885 179 D CB 0.651 41.439 40.800 -0.020 0.000 1.147 179 D HN 0.665 nan 8.370 nan 0.000 0.478 180 I N 4.972 125.523 120.570 -0.033 0.000 2.300 180 I HA -0.306 3.865 4.170 0.001 0.000 0.252 180 I C 2.055 178.145 176.117 -0.044 0.000 1.119 180 I CA 1.901 63.175 61.300 -0.042 0.000 1.384 180 I CB -0.101 37.879 38.000 -0.033 0.000 1.062 180 I HN 0.543 nan 8.210 nan 0.000 0.426 181 A N -0.687 122.112 122.820 -0.035 0.000 2.067 181 A HA -0.158 4.162 4.320 0.001 0.000 0.219 181 A C 1.773 179.332 177.584 -0.042 0.000 1.158 181 A CA 1.678 53.694 52.037 -0.034 0.000 0.661 181 A CB -0.620 18.364 19.000 -0.027 0.000 0.801 181 A HN 0.499 nan 8.150 nan 0.000 0.452 182 D N -0.238 120.132 120.400 -0.050 0.000 2.336 182 D HA 0.116 4.756 4.640 0.001 0.000 0.229 182 D C -0.078 176.166 176.300 -0.093 0.000 1.061 182 D CA 0.257 54.220 54.000 -0.060 0.000 0.875 182 D CB 0.190 40.958 40.800 -0.052 0.000 0.904 182 D HN 0.157 nan 8.370 nan 0.000 0.525 183 V N 2.682 122.537 119.914 -0.099 0.000 2.432 183 V HA 0.143 4.263 4.120 0.001 0.000 0.271 183 V C -2.019 174.022 176.094 -0.088 0.000 1.046 183 V CA -1.655 60.561 62.300 -0.139 0.000 0.945 183 V CB 1.162 32.894 31.823 -0.151 0.000 0.992 183 V HN -0.129 nan 8.190 nan 0.000 0.471 184 P HA 0.119 nan 4.420 nan 0.000 0.261 184 P C 0.987 178.277 177.300 -0.016 0.000 1.173 184 P CA 1.636 64.691 63.100 -0.076 0.000 0.760 184 P CB 0.382 32.014 31.700 -0.114 0.000 0.783 185 G N 2.835 111.606 108.800 -0.047 0.000 2.194 185 G HA2 -0.185 3.776 3.960 0.001 0.000 0.236 185 G HA3 -0.185 3.776 3.960 0.001 0.000 0.236 185 G C 0.050 174.936 174.900 -0.022 0.000 0.987 185 G CA -0.497 44.565 45.100 -0.064 0.000 0.635 185 G HN 0.486 nan 8.290 nan 0.000 0.520 186 I N 2.848 123.414 120.570 -0.007 0.000 2.361 186 I HA 0.500 4.670 4.170 0.001 0.000 0.282 186 I C 1.307 177.410 176.117 -0.022 0.000 1.075 186 I CA -0.367 60.928 61.300 -0.007 0.000 1.205 186 I CB -0.037 37.959 38.000 -0.006 0.000 1.406 186 I HN 0.160 nan 8.210 nan 0.000 0.481 187 G N 4.481 113.267 108.800 -0.025 0.000 2.510 187 G HA2 0.134 4.094 3.960 0.001 0.000 0.280 187 G HA3 0.134 4.094 3.960 0.001 0.000 0.280 187 G C 0.909 175.795 174.900 -0.023 0.000 1.386 187 G CA -0.363 44.721 45.100 -0.026 0.000 1.047 187 G HN 0.505 nan 8.290 nan 0.000 0.527 188 N N -0.486 118.201 118.700 -0.022 0.000 2.104 188 N HA -0.133 4.608 4.740 0.001 0.000 0.190 188 N C 2.178 177.677 175.510 -0.019 0.000 1.024 188 N CA 0.750 53.788 53.050 -0.020 0.000 0.853 188 N CB -0.131 38.344 38.487 -0.018 0.000 1.008 188 N HN 0.278 nan 8.380 nan 0.000 0.424 189 I N 1.282 121.840 120.570 -0.020 0.000 2.286 189 I HA -0.163 4.007 4.170 0.001 0.000 0.248 189 I C 1.865 177.970 176.117 -0.019 0.000 1.115 189 I CA 1.270 62.558 61.300 -0.020 0.000 1.392 189 I CB -1.409 36.578 38.000 -0.021 0.000 1.065 189 I HN 0.113 nan 8.210 nan 0.000 0.418 190 T N 0.926 115.469 114.554 -0.019 0.000 2.937 190 T HA 0.081 4.432 4.350 0.001 0.000 0.260 190 T C 2.090 176.780 174.700 -0.016 0.000 1.051 190 T CA 1.010 63.100 62.100 -0.016 0.000 1.141 190 T CB -0.125 68.736 68.868 -0.012 0.000 0.879 190 T HN 0.384 nan 8.240 nan 0.000 0.459 191 A N 2.036 124.846 122.820 -0.017 0.000 1.883 191 A HA -0.160 4.161 4.320 0.001 0.000 0.217 191 A C 2.318 179.892 177.584 -0.017 0.000 1.186 191 A CA 1.357 53.383 52.037 -0.017 0.000 0.624 191 A CB -0.410 18.579 19.000 -0.019 0.000 0.822 191 A HN 0.277 nan 8.150 nan 0.000 0.444 192 E N 0.223 120.413 120.200 -0.017 0.000 2.077 192 E HA -0.159 4.191 4.350 0.001 0.000 0.193 192 E C 2.003 178.592 176.600 -0.017 0.000 0.989 192 E CA 1.405 57.796 56.400 -0.016 0.000 0.800 192 E CB -0.350 29.340 29.700 -0.016 0.000 0.746 192 E HN 0.695 nan 8.360 nan 0.000 0.452 193 K N 0.471 120.859 120.400 -0.019 0.000 2.026 193 K HA -0.053 4.268 4.320 0.001 0.000 0.208 193 K C 2.378 178.965 176.600 -0.022 0.000 1.048 193 K CA 0.884 57.158 56.287 -0.022 0.000 0.929 193 K CB -0.243 32.242 32.500 -0.025 0.000 0.713 193 K HN 0.070 nan 8.250 nan 0.000 0.439 194 L N 1.046 122.257 121.223 -0.020 0.000 2.131 194 L HA -0.181 4.159 4.340 0.001 0.000 0.210 194 L C 2.416 179.275 176.870 -0.017 0.000 1.092 194 L CA 0.951 55.780 54.840 -0.019 0.000 0.759 194 L CB -0.321 41.728 42.059 -0.017 0.000 0.903 194 L HN 0.107 nan 8.230 nan 0.000 0.435 195 K N 0.724 121.114 120.400 -0.016 0.000 2.057 195 K HA -0.118 4.203 4.320 0.001 0.000 0.206 195 K C 1.918 178.510 176.600 -0.014 0.000 1.050 195 K CA 1.233 57.511 56.287 -0.015 0.000 0.935 195 K CB -0.114 32.377 32.500 -0.014 0.000 0.715 195 K HN 0.300 nan 8.250 nan 0.000 0.439 196 K N 0.671 121.062 120.400 -0.016 0.000 2.515 196 K HA -0.003 4.317 4.320 0.001 0.000 0.196 196 K C 1.590 178.180 176.600 -0.016 0.000 1.038 196 K CA 0.466 56.744 56.287 -0.015 0.000 0.967 196 K CB 0.091 32.581 32.500 -0.017 0.000 0.780 196 K HN 0.087 nan 8.250 nan 0.000 0.483 197 L N -0.993 120.219 121.223 -0.017 0.000 2.693 197 L HA 0.180 4.521 4.340 0.001 0.000 0.235 197 L C 0.958 177.819 176.870 -0.014 0.000 1.127 197 L CA 0.063 54.893 54.840 -0.018 0.000 0.914 197 L CB 0.620 42.666 42.059 -0.023 0.000 1.193 197 L HN 0.343 nan 8.230 nan 0.000 0.502 198 G N 1.176 109.969 108.800 -0.012 0.000 2.141 198 G HA2 -0.264 3.697 3.960 0.001 0.000 0.242 198 G HA3 -0.264 3.697 3.960 0.001 0.000 0.242 198 G C 0.200 175.095 174.900 -0.009 0.000 0.982 198 G CA -0.269 44.825 45.100 -0.010 0.000 0.662 198 G HN 0.275 nan 8.290 nan 0.000 0.527 199 I N 1.641 122.204 120.570 -0.012 0.000 2.276 199 I HA 0.227 4.398 4.170 0.001 0.000 0.290 199 I C 0.682 176.791 176.117 -0.014 0.000 1.109 199 I CA -0.560 60.733 61.300 -0.012 0.000 1.229 199 I CB 0.459 38.451 38.000 -0.013 0.000 1.452 199 I HN 0.065 nan 8.210 nan 0.000 0.497 200 N N 4.729 123.422 118.700 -0.012 0.000 2.282 200 N HA 0.131 4.872 4.740 0.001 0.000 0.185 200 N C 0.199 175.701 175.510 -0.015 0.000 1.099 200 N CA 0.174 53.216 53.050 -0.013 0.000 0.878 200 N CB 0.923 39.404 38.487 -0.011 0.000 0.993 200 N HN 0.451 nan 8.380 nan 0.000 0.481 201 K N 0.275 120.667 120.400 -0.013 0.000 2.433 201 K HA 0.359 4.680 4.320 0.001 0.000 0.252 201 K C 1.132 177.722 176.600 -0.016 0.000 1.015 201 K CA -0.704 55.575 56.287 -0.013 0.000 0.860 201 K CB 1.464 33.960 32.500 -0.005 0.000 1.359 201 K HN -0.200 nan 8.250 nan 0.000 0.452 202 L N 0.830 122.042 121.223 -0.018 0.000 2.017 202 L HA -0.164 4.177 4.340 0.001 0.000 0.208 202 L C 2.302 179.167 176.870 -0.010 0.000 1.073 202 L CA 1.164 55.989 54.840 -0.024 0.000 0.745 202 L CB -0.206 41.843 42.059 -0.017 0.000 0.894 202 L HN 0.427 nan 8.230 nan 0.000 0.432 203 V N 0.229 120.144 119.914 0.001 0.000 2.469 203 V HA -0.316 3.805 4.120 0.001 0.000 0.251 203 V C 1.757 177.853 176.094 0.003 0.000 1.064 203 V CA 2.212 64.515 62.300 0.004 0.000 1.066 203 V CB -0.427 31.399 31.823 0.005 0.000 0.667 203 V HN 0.495 nan 8.190 nan 0.000 0.461 204 D N 0.047 120.447 120.400 -0.000 0.000 2.309 204 D HA -0.121 4.520 4.640 0.001 0.000 0.212 204 D C 2.216 178.518 176.300 0.004 0.000 0.968 204 D CA 1.629 55.629 54.000 0.000 0.000 0.882 204 D CB -0.369 40.429 40.800 -0.004 0.000 0.918 204 D HN 0.738 nan 8.370 nan 0.000 0.503 205 T N -1.973 112.584 114.554 0.005 0.000 3.072 205 T HA 0.008 4.359 4.350 0.001 0.000 0.266 205 T C 1.931 176.651 174.700 0.033 0.000 1.127 205 T CA 0.287 62.397 62.100 0.015 0.000 1.107 205 T CB -0.274 68.602 68.868 0.014 0.000 0.910 205 T HN 0.161 nan 8.240 nan 0.000 0.513 206 L N 1.700 122.938 121.223 0.026 0.000 2.418 206 L HA 0.179 4.520 4.340 0.001 0.000 0.218 206 L C 2.241 179.128 176.870 0.029 0.000 1.125 206 L CA 0.761 55.620 54.840 0.031 0.000 0.835 206 L CB -0.255 41.816 42.059 0.021 0.000 0.953 206 L HN 0.395 nan 8.230 nan 0.000 0.454 207 S N -0.820 114.893 115.700 0.021 0.000 2.573 207 S HA 0.341 4.811 4.470 0.001 0.000 0.244 207 S C 0.286 174.897 174.600 0.018 0.000 0.984 207 S CA -0.447 57.763 58.200 0.017 0.000 1.001 207 S CB -0.053 63.154 63.200 0.010 0.000 0.788 207 S HN 0.015 nan 8.310 nan 0.000 0.456 208 I N 1.798 122.384 120.570 0.026 0.000 2.608 208 I HA 0.442 4.612 4.170 0.001 0.000 0.295 208 I C -0.358 175.784 176.117 0.042 0.000 1.049 208 I CA -0.791 60.522 61.300 0.021 0.000 1.063 208 I CB 1.951 39.955 38.000 0.007 0.000 1.248 208 I HN 0.167 nan 8.210 nan 0.000 0.424 209 E N 4.198 124.418 120.200 0.033 0.000 2.351 209 E HA -0.026 4.324 4.350 0.001 0.000 0.266 209 E C 0.691 177.332 176.600 0.068 0.000 1.031 209 E CA -0.026 56.410 56.400 0.060 0.000 0.911 209 E CB 0.652 30.374 29.700 0.038 0.000 0.986 209 E HN 0.489 nan 8.360 nan 0.000 0.446 210 F N 4.113 124.065 119.950 0.003 0.000 2.063 210 F HA -0.326 4.200 4.527 -0.002 0.000 0.298 210 F C 1.539 177.342 175.800 0.006 0.000 1.105 210 F CA 2.215 60.218 58.000 0.006 0.000 1.215 210 F CB 0.114 39.118 39.000 0.007 0.000 0.972 210 F HN 0.402 nan 8.300 nan 0.000 0.483 211 D N 0.172 120.557 120.400 -0.026 0.000 2.158 211 D HA -0.229 4.412 4.640 0.001 0.000 0.197 211 D C 2.253 178.442 176.300 -0.185 0.000 0.995 211 D CA 1.432 55.365 54.000 -0.112 0.000 0.846 211 D CB -0.318 40.501 40.800 0.031 0.000 0.941 211 D HN 0.381 nan 8.370 nan 0.000 0.456 212 K N -0.087 120.234 120.400 -0.131 0.000 2.103 212 K HA -0.025 4.295 4.320 0.001 0.000 0.204 212 K C 2.236 178.741 176.600 -0.159 0.000 1.052 212 K CA 0.256 56.477 56.287 -0.110 0.000 0.945 212 K CB -0.068 32.396 32.500 -0.060 0.000 0.722 212 K HN 0.130 nan 8.250 nan 0.000 0.443 213 L N 1.490 122.582 121.223 -0.218 0.000 1.976 213 L HA -0.230 4.111 4.340 0.001 0.000 0.209 213 L C 2.603 179.291 176.870 -0.304 0.000 1.071 213 L CA 1.794 56.498 54.840 -0.227 0.000 0.746 213 L CB -0.451 41.474 42.059 -0.223 0.000 0.890 213 L HN 0.246 nan 8.230 nan 0.000 0.432 214 K N -0.393 119.666 120.400 -0.570 0.000 2.113 214 K HA -0.198 4.123 4.320 0.001 0.000 0.208 214 K C 1.809 178.265 176.600 -0.240 0.000 1.047 214 K CA 1.714 57.703 56.287 -0.497 0.000 0.928 214 K CB -0.407 31.631 32.500 -0.771 0.000 0.716 214 K HN 0.453 nan 8.250 nan 0.000 0.446 215 G N 0.684 109.362 108.800 -0.203 0.000 2.422 215 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 215 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 215 G C 1.439 176.285 174.900 -0.089 0.000 1.140 215 G CA 0.490 45.521 45.100 -0.115 0.000 0.775 215 G HN 0.185 nan 8.290 nan 0.000 0.545 216 M N 0.304 119.845 119.600 -0.098 0.000 2.248 216 M HA 0.230 4.710 4.480 0.001 0.000 0.265 216 M C 2.401 178.665 176.300 -0.060 0.000 1.079 216 M CA 0.989 56.247 55.300 -0.070 0.000 1.150 216 M CB -0.226 32.335 32.600 -0.065 0.000 1.366 216 M HN 0.494 nan 8.290 nan 0.000 0.433 217 I N -3.488 117.040 120.570 -0.070 0.000 4.240 217 I HA 0.515 4.686 4.170 0.001 0.000 0.331 217 I C 0.496 176.587 176.117 -0.042 0.000 1.381 217 I CA -0.017 61.255 61.300 -0.047 0.000 1.136 217 I CB 0.249 38.231 38.000 -0.031 0.000 1.137 217 I HN 0.263 nan 8.210 nan 0.000 0.411 218 G N 2.121 110.884 108.800 -0.063 0.000 2.629 218 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 218 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 218 G C -0.034 174.847 174.900 -0.032 0.000 1.232 218 G CA 0.114 45.189 45.100 -0.042 0.000 0.803 218 G HN 0.401 nan 8.290 nan 0.000 0.638 219 E N 0.202 120.410 120.200 0.014 0.000 2.072 219 E HA 0.035 4.386 4.350 0.001 0.000 0.191 219 E C 2.837 179.533 176.600 0.159 0.000 0.985 219 E CA 1.842 58.312 56.400 0.118 0.000 0.801 219 E CB -0.184 29.615 29.700 0.165 0.000 0.750 219 E HN 1.025 nan 8.360 nan 0.000 0.452 220 A N 1.280 124.158 122.820 0.096 0.000 1.865 220 A HA -0.242 4.079 4.320 0.001 0.000 0.217 220 A C 2.122 179.780 177.584 0.124 0.000 1.191 220 A CA 2.046 54.137 52.037 0.090 0.000 0.623 220 A CB -0.516 18.500 19.000 0.028 0.000 0.826 220 A HN 0.137 nan 8.150 nan 0.000 0.444 221 K N -0.160 120.292 120.400 0.088 0.000 2.097 221 K HA 0.012 4.333 4.320 0.001 0.000 0.206 221 K C 1.975 178.691 176.600 0.194 0.000 1.049 221 K CA 1.465 57.831 56.287 0.132 0.000 0.933 221 K CB -0.418 32.117 32.500 0.059 0.000 0.717 221 K HN 0.366 nan 8.250 nan 0.000 0.442 222 A N 0.884 123.789 122.820 0.141 0.000 1.873 222 A HA -0.150 4.171 4.320 0.001 0.000 0.215 222 A C 1.887 179.638 177.584 0.279 0.000 1.186 222 A CA 1.701 53.831 52.037 0.154 0.000 0.616 222 A CB -0.399 18.611 19.000 0.016 0.000 0.823 222 A HN 0.304 nan 8.150 nan 0.000 0.442 223 K N -1.720 118.879 120.400 0.332 0.000 2.148 223 K HA -0.136 4.184 4.320 0.001 0.000 0.204 223 K C 1.925 178.662 176.600 0.229 0.000 1.050 223 K CA 1.464 57.907 56.287 0.260 0.000 0.942 223 K CB -0.327 32.291 32.500 0.196 0.000 0.724 223 K HN 0.622 nan 8.250 nan 0.000 0.446 224 Y N 1.910 122.279 120.300 0.114 0.000 2.089 224 Y HA -0.193 4.358 4.550 0.003 0.000 0.282 224 Y C 1.776 177.724 175.900 0.079 0.000 1.139 224 Y CA 1.376 59.541 58.100 0.109 0.000 1.123 224 Y CB -0.465 38.031 38.460 0.061 0.000 0.980 224 Y HN -0.111 nan 8.280 nan 0.000 0.493 225 L N -0.346 120.821 121.223 -0.093 0.000 2.046 225 L HA -0.230 4.110 4.340 0.001 0.000 0.208 225 L C 2.538 179.351 176.870 -0.096 0.000 1.077 225 L CA 1.594 56.305 54.840 -0.215 0.000 0.747 225 L CB -0.642 41.379 42.059 -0.063 0.000 0.896 225 L HN 0.276 nan 8.230 nan 0.000 0.432 226 I N -0.900 119.682 120.570 0.020 0.000 2.208 226 I HA -0.327 3.844 4.170 0.001 0.000 0.245 226 I C 2.866 178.998 176.117 0.025 0.000 1.097 226 I CA 1.353 62.680 61.300 0.045 0.000 1.363 226 I CB -0.325 37.739 38.000 0.105 0.000 1.051 226 I HN 0.214 nan 8.210 nan 0.000 0.413 227 S N 0.932 116.656 115.700 0.040 0.000 2.359 227 S HA -0.174 4.297 4.470 0.001 0.000 0.224 227 S C 2.069 176.708 174.600 0.065 0.000 1.035 227 S CA 1.474 59.713 58.200 0.066 0.000 1.018 227 S CB -0.315 62.967 63.200 0.137 0.000 0.876 227 S HN 0.305 nan 8.310 nan 0.000 0.448 228 L N 0.868 122.079 121.223 -0.020 0.000 2.046 228 L HA -0.090 4.251 4.340 0.001 0.000 0.208 228 L C 2.875 179.770 176.870 0.042 0.000 1.077 228 L CA 1.289 56.118 54.840 -0.017 0.000 0.747 228 L CB -0.630 41.252 42.059 -0.296 0.000 0.896 228 L HN 0.415 nan 8.230 nan 0.000 0.432 229 A N -0.138 122.679 122.820 -0.005 0.000 1.933 229 A HA -0.184 4.136 4.320 0.001 0.000 0.218 229 A C 2.210 179.807 177.584 0.021 0.000 1.175 229 A CA 1.320 53.365 52.037 0.014 0.000 0.628 229 A CB -0.439 18.561 19.000 0.001 0.000 0.814 229 A HN 0.344 nan 8.150 nan 0.000 0.444 230 R N -0.621 119.893 120.500 0.022 0.000 2.319 230 R HA 0.009 4.350 4.340 0.001 0.000 0.204 230 R C -0.081 176.228 176.300 0.015 0.000 0.954 230 R CA 0.476 56.586 56.100 0.016 0.000 1.066 230 R CB -0.109 30.200 30.300 0.014 0.000 0.991 230 R HN 0.447 nan 8.270 nan 0.000 0.486 231 D N 1.472 121.888 120.400 0.027 0.000 2.708 231 D HA -0.194 4.447 4.640 0.001 0.000 0.236 231 D C -0.279 176.033 176.300 0.020 0.000 1.146 231 D CA 1.072 55.079 54.000 0.011 0.000 0.662 231 D CB -0.759 40.017 40.800 -0.041 0.000 1.059 231 D HN 0.495 nan 8.370 nan 0.000 0.428 232 E N -0.951 119.282 120.200 0.055 0.000 2.601 232 E HA 0.013 4.364 4.350 0.001 0.000 0.219 232 E C 0.119 176.755 176.600 0.060 0.000 0.964 232 E CA -0.541 55.881 56.400 0.037 0.000 1.050 232 E CB 0.525 30.237 29.700 0.019 0.000 1.068 232 E HN 0.417 nan 8.360 nan 0.000 0.496 233 Y N 1.898 122.204 120.300 0.011 0.000 2.526 233 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 233 Y C 0.176 176.092 175.900 0.026 0.000 1.156 233 Y CA 0.442 58.557 58.100 0.025 0.000 1.419 233 Y CB 0.370 38.849 38.460 0.032 0.000 1.250 233 Y HN -0.137 nan 8.280 nan 0.000 0.540 234 N N 4.656 122.994 118.700 -0.602 0.000 2.635 234 N HA 0.008 4.748 4.740 0.001 0.000 0.252 234 N C -1.507 173.742 175.510 -0.435 0.000 1.589 234 N CA -0.219 52.603 53.050 -0.380 0.000 0.828 234 N CB 0.221 38.612 38.487 -0.161 0.000 1.403 234 N HN 0.683 nan 8.380 nan 0.000 0.518 235 E N 1.557 121.331 120.200 -0.710 0.000 2.384 235 E HA 0.200 4.551 4.350 0.001 0.000 0.266 235 E C -2.035 174.456 176.600 -0.182 0.000 1.012 235 E CA -1.056 55.113 56.400 -0.384 0.000 0.901 235 E CB 0.842 30.354 29.700 -0.313 0.000 0.967 235 E HN 0.319 nan 8.360 nan 0.000 0.435 236 P HA 0.203 nan 4.420 nan 0.000 0.278 236 P C -0.253 177.018 177.300 -0.047 0.000 1.238 236 P CA -0.520 62.544 63.100 -0.060 0.000 0.794 236 P CB 0.697 32.371 31.700 -0.043 0.000 0.955 237 I N 3.196 123.757 120.570 -0.014 0.000 2.436 237 I HA 0.229 4.400 4.170 0.001 0.000 0.289 237 I C 1.066 177.194 176.117 0.019 0.000 1.083 237 I CA 0.499 61.802 61.300 0.005 0.000 1.372 237 I CB -0.495 37.544 38.000 0.064 0.000 1.408 237 I HN 0.328 nan 8.210 nan 0.000 0.516 238 R N 3.346 123.855 120.500 0.015 0.000 2.808 238 R HA 0.561 4.902 4.340 0.001 0.000 0.272 238 R C -0.874 175.447 176.300 0.035 0.000 0.995 238 R CA -0.623 55.490 56.100 0.022 0.000 0.917 238 R CB 1.417 31.722 30.300 0.007 0.000 1.217 238 R HN 0.520 nan 8.270 nan 0.000 0.471 239 T N 3.438 118.015 114.554 0.038 0.000 2.867 239 T HA 0.227 4.578 4.350 0.001 0.000 0.297 239 T C -0.052 174.671 174.700 0.039 0.000 0.989 239 T CA 0.238 62.364 62.100 0.043 0.000 1.159 239 T CB 0.030 68.922 68.868 0.040 0.000 0.928 239 T HN 0.250 nan 8.240 nan 0.000 0.538 240 R N 1.762 122.289 120.500 0.046 0.000 2.474 240 R HA 0.658 4.999 4.340 0.001 0.000 0.295 240 R C -0.757 175.571 176.300 0.047 0.000 0.980 240 R CA -0.779 55.346 56.100 0.041 0.000 0.934 240 R CB 1.723 32.050 30.300 0.045 0.000 1.101 240 R HN 0.372 nan 8.270 nan 0.000 0.469 241 V N 3.032 122.975 119.914 0.047 0.000 2.604 241 V HA 0.322 4.442 4.120 0.001 0.000 0.305 241 V C -0.342 175.799 176.094 0.078 0.000 1.043 241 V CA -1.025 61.314 62.300 0.064 0.000 0.888 241 V CB 1.760 33.623 31.823 0.067 0.000 0.995 241 V HN 0.677 nan 8.190 nan 0.000 0.429 242 R N 4.458 125.023 120.500 0.109 0.000 2.504 242 R HA 0.056 4.396 4.340 0.001 0.000 0.291 242 R C 0.729 177.139 176.300 0.183 0.000 0.974 242 R CA 1.005 57.194 56.100 0.148 0.000 1.077 242 R CB 0.313 30.722 30.300 0.181 0.000 0.926 242 R HN 0.749 nan 8.270 nan 0.000 0.407 243 K N 1.146 121.586 120.400 0.066 0.000 2.380 243 K HA 0.132 4.453 4.320 0.001 0.000 0.198 243 K C -0.473 175.917 176.600 -0.351 0.000 1.070 243 K CA 0.355 56.561 56.287 -0.136 0.000 1.040 243 K CB 0.762 33.190 32.500 -0.120 0.000 0.903 243 K HN 0.742 nan 8.250 nan 0.000 0.549 244 S N -0.083 115.589 115.700 -0.048 0.000 2.565 244 S HA 0.559 5.030 4.470 0.001 0.000 0.269 244 S C -1.338 173.416 174.600 0.258 0.000 1.153 244 S CA -1.041 57.178 58.200 0.031 0.000 0.835 244 S CB 1.717 64.886 63.200 -0.052 0.000 1.122 244 S HN -0.099 nan 8.310 nan 0.000 0.462 245 I N 1.080 121.852 120.570 0.336 0.000 2.619 245 I HA 0.861 5.031 4.170 0.001 0.000 0.292 245 I C 0.449 176.708 176.117 0.237 0.000 1.100 245 I CA -0.130 61.328 61.300 0.263 0.000 1.043 245 I CB 1.479 39.624 38.000 0.243 0.000 1.239 245 I HN 1.204 nan 8.210 nan 0.000 0.420 246 G N 4.311 113.210 108.800 0.164 0.000 2.608 246 G HA2 0.730 4.691 3.960 0.001 0.000 0.291 246 G HA3 0.730 4.691 3.960 0.001 0.000 0.291 246 G C -1.843 173.126 174.900 0.115 0.000 1.425 246 G CA -0.695 44.481 45.100 0.127 0.000 0.787 246 G HN 0.521 nan 8.290 nan 0.000 0.484 247 R N -0.774 119.786 120.500 0.100 0.000 2.626 247 R HA 0.772 5.113 4.340 0.001 0.000 0.274 247 R C -1.904 174.441 176.300 0.074 0.000 1.031 247 R CA -0.699 55.462 56.100 0.101 0.000 0.898 247 R CB 1.820 32.200 30.300 0.134 0.000 1.222 247 R HN 0.787 nan 8.270 nan 0.000 0.455 248 I N 4.784 125.396 120.570 0.069 0.000 2.607 248 I HA 0.581 4.751 4.170 0.001 0.000 0.290 248 I C -1.319 174.836 176.117 0.062 0.000 1.129 248 I CA -0.885 60.447 61.300 0.053 0.000 1.042 248 I CB 1.950 39.967 38.000 0.028 0.000 1.242 248 I HN 0.578 nan 8.210 nan 0.000 0.421 249 V N 2.334 122.290 119.914 0.070 0.000 2.919 249 V HA 0.681 4.802 4.120 0.001 0.000 0.316 249 V C -0.144 175.963 176.094 0.021 0.000 1.077 249 V CA -0.411 61.942 62.300 0.087 0.000 0.977 249 V CB 1.586 33.521 31.823 0.187 0.000 1.039 249 V HN 0.709 nan 8.190 nan 0.000 0.441 250 T N 4.599 119.162 114.554 0.015 0.000 2.806 250 T HA 0.544 4.895 4.350 0.001 0.000 0.290 250 T C -0.009 174.602 174.700 -0.148 0.000 0.966 250 T CA -0.241 61.821 62.100 -0.063 0.000 1.060 250 T CB 0.867 69.717 68.868 -0.030 0.000 0.927 250 T HN 0.683 nan 8.240 nan 0.000 0.485 251 M N 2.656 122.035 119.600 -0.369 0.000 2.250 251 M HA 0.267 4.747 4.480 0.001 0.000 0.344 251 M C 1.636 177.813 176.300 -0.204 0.000 1.150 251 M CA -0.698 54.181 55.300 -0.701 0.000 1.147 251 M CB 0.990 33.042 32.600 -0.914 0.000 1.498 251 M HN 0.513 nan 8.290 nan 0.000 0.461 252 K N 2.013 122.417 120.400 0.007 0.000 2.059 252 K HA -0.102 4.218 4.320 0.001 0.000 0.212 252 K C 0.016 176.637 176.600 0.036 0.000 1.050 252 K CA 1.838 58.178 56.287 0.087 0.000 0.927 252 K CB 0.289 32.889 32.500 0.167 0.000 0.714 252 K HN 0.565 nan 8.250 nan 0.000 0.447 253 R N -0.142 120.358 120.500 0.001 0.000 2.837 253 R HA 0.315 4.656 4.340 0.001 0.000 0.271 253 R C -0.976 175.295 176.300 -0.050 0.000 0.993 253 R CA -1.066 55.034 56.100 -0.001 0.000 0.931 253 R CB 1.214 31.528 30.300 0.023 0.000 1.206 253 R HN -0.006 nan 8.270 nan 0.000 0.474 254 N N 0.359 119.039 118.700 -0.033 0.000 2.530 254 N HA 0.219 4.960 4.740 0.001 0.000 0.273 254 N C -0.706 174.780 175.510 -0.040 0.000 1.173 254 N CA 0.157 53.178 53.050 -0.049 0.000 0.967 254 N CB 1.530 40.000 38.487 -0.028 0.000 1.109 254 N HN 0.451 nan 8.380 nan 0.000 0.453 255 S N 0.688 116.357 115.700 -0.052 0.000 2.596 255 S HA 0.525 4.995 4.470 0.001 0.000 0.270 255 S C -0.441 174.140 174.600 -0.032 0.000 1.155 255 S CA -0.744 57.436 58.200 -0.033 0.000 0.827 255 S CB 1.051 64.235 63.200 -0.027 0.000 1.130 255 S HN 0.583 nan 8.310 nan 0.000 0.467 256 R N 0.992 121.481 120.500 -0.018 0.000 2.566 256 R HA 0.231 4.572 4.340 0.001 0.000 0.388 256 R C -0.456 175.838 176.300 -0.009 0.000 0.989 256 R CA -0.199 55.891 56.100 -0.015 0.000 1.164 256 R CB 0.106 30.400 30.300 -0.011 0.000 1.459 256 R HN 0.593 nan 8.270 nan 0.000 0.553 257 N N 1.243 119.940 118.700 -0.005 0.000 2.419 257 N HA 0.046 4.786 4.740 0.001 0.000 0.264 257 N C 0.984 176.494 175.510 0.000 0.000 1.031 257 N CA -0.253 52.799 53.050 0.003 0.000 0.951 257 N CB 1.019 39.513 38.487 0.011 0.000 1.101 257 N HN -0.020 nan 8.380 nan 0.000 0.488 258 L N 3.438 124.661 121.223 -0.001 0.000 1.990 258 L HA -0.139 4.202 4.340 0.001 0.000 0.213 258 L C 1.697 178.559 176.870 -0.014 0.000 1.072 258 L CA 1.844 56.678 54.840 -0.009 0.000 0.755 258 L CB -0.361 41.700 42.059 0.003 0.000 0.889 258 L HN 0.667 nan 8.230 nan 0.000 0.432 259 E N -0.501 119.703 120.200 0.006 0.000 2.338 259 E HA -0.236 4.115 4.350 0.001 0.000 0.197 259 E C 2.030 178.642 176.600 0.020 0.000 1.007 259 E CA 0.969 57.377 56.400 0.014 0.000 0.849 259 E CB -0.044 29.673 29.700 0.029 0.000 0.774 259 E HN 0.683 nan 8.360 nan 0.000 0.506 260 E N -0.066 120.152 120.200 0.030 0.000 2.250 260 E HA 0.016 4.367 4.350 0.001 0.000 0.192 260 E C 1.883 178.556 176.600 0.122 0.000 0.986 260 E CA 0.149 56.591 56.400 0.069 0.000 0.849 260 E CB 0.238 29.972 29.700 0.056 0.000 0.797 260 E HN 0.176 nan 8.360 nan 0.000 0.482 261 I N 0.414 121.017 120.570 0.054 0.000 2.703 261 I HA -0.117 4.054 4.170 0.001 0.000 0.259 261 I C 2.122 178.239 176.117 0.001 0.000 1.151 261 I CA 0.308 61.644 61.300 0.060 0.000 1.470 261 I CB -0.001 37.983 38.000 -0.027 0.000 1.112 261 I HN -0.048 nan 8.210 nan 0.000 0.437 262 K N 1.121 121.420 120.400 -0.168 0.000 2.034 262 K HA -0.215 4.106 4.320 0.001 0.000 0.214 262 K C -0.444 175.829 176.600 -0.545 0.000 1.051 262 K CA 2.018 57.974 56.287 -0.552 0.000 0.931 262 K CB -1.438 30.728 32.500 -0.555 0.000 0.715 262 K HN 0.243 nan 8.250 nan 0.000 0.446 263 P HA -0.186 nan 4.420 nan 0.000 0.216 263 P C 0.948 178.191 177.300 -0.095 0.000 1.153 263 P CA 1.469 64.513 63.100 -0.092 0.000 0.858 263 P CB -0.072 31.532 31.700 -0.159 0.000 0.789 264 Y N -1.352 118.915 120.300 -0.055 0.000 2.200 264 Y HA -0.122 4.429 4.550 0.001 0.000 0.290 264 Y C 2.308 178.192 175.900 -0.026 0.000 1.137 264 Y CA 0.683 58.770 58.100 -0.022 0.000 1.163 264 Y CB -1.260 37.182 38.460 -0.030 0.000 0.988 264 Y HN -0.128 nan 8.280 nan 0.000 0.518 265 L N -0.912 120.342 121.223 0.052 0.000 2.046 265 L HA -0.200 4.141 4.340 0.001 0.000 0.208 265 L C 1.863 178.785 176.870 0.087 0.000 1.077 265 L CA 1.769 56.601 54.840 -0.014 0.000 0.747 265 L CB -0.941 41.017 42.059 -0.168 0.000 0.896 265 L HN 0.075 nan 8.230 nan 0.000 0.432 266 F N -0.148 119.812 119.950 0.018 0.000 2.234 266 F HA -0.061 4.466 4.527 0.001 0.000 0.299 266 F C 2.759 178.572 175.800 0.023 0.000 1.087 266 F CA 1.078 59.055 58.000 -0.038 0.000 1.340 266 F CB -1.012 38.085 39.000 0.161 0.000 1.031 266 F HN 0.158 nan 8.300 nan 0.000 0.500 267 R N 0.317 120.955 120.500 0.230 0.000 2.073 267 R HA -0.070 4.271 4.340 0.001 0.000 0.229 267 R C 2.342 178.736 176.300 0.157 0.000 1.120 267 R CA 1.126 57.320 56.100 0.157 0.000 0.967 267 R CB -0.346 30.008 30.300 0.089 0.000 0.862 267 R HN 0.207 nan 8.270 nan 0.000 0.436 268 A N 1.149 124.062 122.820 0.155 0.000 1.902 268 A HA -0.150 4.171 4.320 0.001 0.000 0.217 268 A C 2.128 179.834 177.584 0.204 0.000 1.181 268 A CA 1.274 53.405 52.037 0.155 0.000 0.623 268 A CB -0.482 18.591 19.000 0.122 0.000 0.818 268 A HN 0.319 nan 8.150 nan 0.000 0.443 269 I N -0.357 120.334 120.570 0.201 0.000 2.179 269 I HA -0.229 3.942 4.170 0.001 0.000 0.242 269 I C 2.494 178.814 176.117 0.339 0.000 1.088 269 I CA 1.297 62.773 61.300 0.294 0.000 1.357 269 I CB -0.367 37.656 38.000 0.037 0.000 1.051 269 I HN 0.332 nan 8.210 nan 0.000 0.409 270 E N 0.800 121.138 120.200 0.230 0.000 2.085 270 E HA -0.219 4.132 4.350 0.001 0.000 0.194 270 E C 2.051 178.804 176.600 0.254 0.000 0.994 270 E CA 1.212 57.752 56.400 0.232 0.000 0.801 270 E CB -0.280 29.524 29.700 0.174 0.000 0.743 270 E HN 0.538 nan 8.360 nan 0.000 0.453 271 E N 0.722 121.057 120.200 0.225 0.000 2.072 271 E HA -0.071 4.280 4.350 0.001 0.000 0.191 271 E C 2.249 179.009 176.600 0.265 0.000 0.985 271 E CA 0.595 57.135 56.400 0.232 0.000 0.801 271 E CB -0.387 29.422 29.700 0.182 0.000 0.750 271 E HN 0.063 nan 8.360 nan 0.000 0.452 272 S N 0.767 116.633 115.700 0.277 0.000 2.374 272 S HA -0.174 4.297 4.470 0.001 0.000 0.227 272 S C 1.952 176.606 174.600 0.091 0.000 1.037 272 S CA 1.215 59.577 58.200 0.269 0.000 1.024 272 S CB -0.470 63.040 63.200 0.516 0.000 0.861 272 S HN 0.288 nan 8.310 nan 0.000 0.456 273 Y N -0.065 120.284 120.300 0.082 0.000 2.163 273 Y HA -0.156 4.394 4.550 0.001 0.000 0.288 273 Y C 2.377 178.297 175.900 0.034 0.000 1.136 273 Y CA 1.602 59.680 58.100 -0.037 0.000 1.147 273 Y CB -0.591 37.848 38.460 -0.036 0.000 0.987 273 Y HN 0.303 nan 8.280 nan 0.000 0.509 274 Y N 1.217 121.586 120.300 0.115 0.000 2.081 274 Y HA -0.312 4.238 4.550 0.001 0.000 0.280 274 Y C 2.124 178.027 175.900 0.004 0.000 1.163 274 Y CA 1.911 60.045 58.100 0.056 0.000 1.135 274 Y CB -0.502 37.994 38.460 0.060 0.000 0.970 274 Y HN -0.024 nan 8.280 nan 0.000 0.498 275 K N -0.005 120.368 120.400 -0.045 0.000 2.147 275 K HA -0.152 4.169 4.320 0.001 0.000 0.205 275 K C 2.135 178.616 176.600 -0.198 0.000 1.049 275 K CA 1.457 57.648 56.287 -0.160 0.000 0.936 275 K CB -0.350 32.148 32.500 -0.002 0.000 0.722 275 K HN 0.368 nan 8.250 nan 0.000 0.446 276 L N 0.652 121.746 121.223 -0.215 0.000 2.127 276 L HA -0.275 4.066 4.340 0.001 0.000 0.211 276 L C 1.212 177.898 176.870 -0.307 0.000 1.089 276 L CA 1.059 55.699 54.840 -0.333 0.000 0.757 276 L CB -0.513 41.246 42.059 -0.501 0.000 0.899 276 L HN 0.407 nan 8.230 nan 0.000 0.434 277 D N -0.083 120.168 120.400 -0.248 0.000 4.352 277 D HA -0.308 4.333 4.640 0.001 0.000 0.135 277 D C 0.865 177.068 176.300 -0.162 0.000 0.758 277 D CA 2.370 56.242 54.000 -0.212 0.000 1.133 277 D CB -0.694 39.979 40.800 -0.212 0.000 0.571 277 D HN 0.266 nan 8.370 nan 0.000 0.555 278 K N 1.095 121.398 120.400 -0.162 0.000 2.437 278 K HA 0.404 4.724 4.320 0.001 0.000 0.205 278 K C 0.650 177.148 176.600 -0.169 0.000 1.026 278 K CA 0.096 56.306 56.287 -0.128 0.000 1.153 278 K CB 0.126 32.573 32.500 -0.089 0.000 0.863 278 K HN 0.204 nan 8.250 nan 0.000 0.502 279 R N 0.999 121.329 120.500 -0.284 0.000 2.410 279 R HA 0.321 4.662 4.340 0.001 0.000 0.288 279 R C -0.526 175.577 176.300 -0.328 0.000 1.051 279 R CA -0.497 55.364 56.100 -0.398 0.000 1.021 279 R CB 0.710 30.517 30.300 -0.821 0.000 1.032 279 R HN 0.103 nan 8.270 nan 0.000 0.481 280 I N 5.311 125.778 120.570 -0.171 0.000 2.382 280 I HA 0.310 4.481 4.170 0.001 0.000 0.285 280 I C -2.230 173.960 176.117 0.122 0.000 1.007 280 I CA -3.125 58.150 61.300 -0.042 0.000 1.142 280 I CB 1.186 39.197 38.000 0.019 0.000 1.289 280 I HN 0.393 nan 8.210 nan 0.000 0.453 281 P HA 0.396 nan 4.420 nan 0.000 0.290 281 P C -0.201 177.238 177.300 0.233 0.000 1.275 281 P CA -0.563 62.755 63.100 0.363 0.000 0.841 281 P CB 2.057 34.032 31.700 0.458 0.000 1.042 282 K N 0.556 121.086 120.400 0.216 0.000 2.354 282 K HA 0.363 4.684 4.320 0.001 0.000 0.194 282 K C 0.586 177.337 176.600 0.252 0.000 1.038 282 K CA 0.093 56.489 56.287 0.182 0.000 1.052 282 K CB 0.726 33.304 32.500 0.131 0.000 0.861 282 K HN 0.507 nan 8.250 nan 0.000 0.535 283 A N 1.623 124.594 122.820 0.252 0.000 2.371 283 A HA 0.662 4.983 4.320 0.001 0.000 0.311 283 A C -1.305 176.459 177.584 0.300 0.000 1.068 283 A CA -0.684 51.499 52.037 0.245 0.000 0.744 283 A CB 1.145 20.249 19.000 0.173 0.000 1.239 283 A HN 0.225 nan 8.150 nan 0.000 0.435 284 I N 1.372 122.061 120.570 0.199 0.000 2.582 284 I HA 0.670 4.841 4.170 0.001 0.000 0.292 284 I C -1.603 174.430 176.117 -0.139 0.000 1.066 284 I CA -0.578 60.757 61.300 0.058 0.000 1.053 284 I CB 1.856 39.946 38.000 0.150 0.000 1.241 284 I HN 0.849 nan 8.210 nan 0.000 0.421 285 H N 4.812 123.780 119.070 -0.171 0.000 2.679 285 H HA 0.504 5.061 4.556 0.001 0.000 0.360 285 H C -1.033 174.210 175.328 -0.142 0.000 1.105 285 H CA -0.392 55.588 56.048 -0.114 0.000 1.196 285 H CB 2.378 32.084 29.762 -0.093 0.000 1.636 285 H HN 0.259 nan 8.280 nan 0.000 0.531 286 V N 4.395 124.312 119.914 0.005 0.000 2.407 286 V HA 0.291 4.411 4.120 0.001 0.000 0.278 286 V C -0.377 175.722 176.094 0.009 0.000 1.037 286 V CA -0.522 61.769 62.300 -0.015 0.000 0.900 286 V CB 1.349 33.164 31.823 -0.013 0.000 0.983 286 V HN 0.495 nan 8.190 nan 0.000 0.459 287 V N 4.602 124.513 119.914 -0.005 0.000 2.495 287 V HA 0.841 4.962 4.120 0.001 0.000 0.298 287 V C 0.209 176.295 176.094 -0.013 0.000 1.031 287 V CA -0.478 61.820 62.300 -0.005 0.000 0.871 287 V CB 1.686 33.502 31.823 -0.012 0.000 0.988 287 V HN 0.962 nan 8.190 nan 0.000 0.432 288 A N 4.295 127.106 122.820 -0.015 0.000 2.365 288 A HA 0.877 5.198 4.320 0.001 0.000 0.318 288 A C -1.012 176.558 177.584 -0.024 0.000 1.091 288 A CA -0.585 51.438 52.037 -0.024 0.000 0.763 288 A CB 1.882 20.867 19.000 -0.025 0.000 1.248 288 A HN 0.637 nan 8.150 nan 0.000 0.442 289 V N 2.921 122.817 119.914 -0.030 0.000 2.357 289 V HA 0.442 4.562 4.120 0.001 0.000 0.284 289 V C 0.809 176.884 176.094 -0.032 0.000 1.018 289 V CA -0.081 62.202 62.300 -0.027 0.000 0.841 289 V CB 1.263 33.070 31.823 -0.027 0.000 0.991 289 V HN 1.124 nan 8.190 nan 0.000 0.437 290 T N 1.031 115.570 114.554 -0.025 0.000 2.754 290 T HA 0.168 4.519 4.350 0.001 0.000 0.286 290 T C 1.289 175.976 174.700 -0.022 0.000 0.997 290 T CA 0.099 62.185 62.100 -0.024 0.000 0.982 290 T CB 0.718 69.575 68.868 -0.018 0.000 1.027 290 T HN 0.834 nan 8.240 nan 0.000 0.529 291 E N 0.640 120.828 120.200 -0.019 0.000 2.219 291 E HA -0.210 4.140 4.350 0.001 0.000 0.198 291 E C 0.624 177.220 176.600 -0.007 0.000 0.998 291 E CA 1.420 57.812 56.400 -0.013 0.000 0.818 291 E CB -0.377 29.317 29.700 -0.011 0.000 0.741 291 E HN 0.837 nan 8.360 nan 0.000 0.477 292 D N 1.672 122.067 120.400 -0.008 0.000 2.738 292 D HA 0.024 4.665 4.640 0.001 0.000 0.246 292 D C 0.437 176.733 176.300 -0.007 0.000 1.270 292 D CA -0.535 53.462 54.000 -0.006 0.000 0.833 292 D CB 0.210 41.007 40.800 -0.006 0.000 1.040 292 D HN 0.039 nan 8.370 nan 0.000 0.487 293 L N 0.190 121.408 121.223 -0.008 0.000 3.970 293 L HA -0.240 4.101 4.340 0.001 0.000 0.425 293 L C 0.030 176.893 176.870 -0.012 0.000 1.162 293 L CA 0.982 55.817 54.840 -0.010 0.000 0.968 293 L CB -2.532 39.524 42.059 -0.006 0.000 1.896 293 L HN 0.326 nan 8.230 nan 0.000 1.006 294 D N -0.172 120.221 120.400 -0.013 0.000 2.348 294 D HA 0.635 5.276 4.640 0.001 0.000 0.249 294 D C 0.345 176.636 176.300 -0.015 0.000 1.110 294 D CA -0.280 53.712 54.000 -0.013 0.000 0.967 294 D CB 0.946 41.739 40.800 -0.012 0.000 1.139 294 D HN 0.189 nan 8.370 nan 0.000 0.466 295 I N 1.956 122.517 120.570 -0.015 0.000 2.410 295 I HA 0.286 4.457 4.170 0.001 0.000 0.286 295 I C -0.613 175.496 176.117 -0.014 0.000 1.009 295 I CA -1.007 60.283 61.300 -0.016 0.000 1.111 295 I CB 1.851 39.841 38.000 -0.018 0.000 1.262 295 I HN 0.038 nan 8.210 nan 0.000 0.443 296 V N 6.044 125.951 119.914 -0.012 0.000 2.715 296 V HA 0.836 4.957 4.120 0.001 0.000 0.310 296 V C -0.338 175.755 176.094 -0.000 0.000 1.054 296 V CA 0.007 62.303 62.300 -0.006 0.000 0.928 296 V CB 2.241 34.059 31.823 -0.007 0.000 1.007 296 V HN 0.886 nan 8.190 nan 0.000 0.437 297 S N 6.506 122.213 115.700 0.012 0.000 2.579 297 S HA 0.829 5.300 4.470 0.001 0.000 0.272 297 S C -1.367 173.263 174.600 0.050 0.000 1.141 297 S CA -1.066 57.154 58.200 0.035 0.000 0.843 297 S CB 2.393 65.623 63.200 0.050 0.000 1.122 297 S HN 0.771 nan 8.310 nan 0.000 0.468 298 R N 0.270 120.800 120.500 0.050 0.000 2.604 298 R HA 0.796 5.137 4.340 0.001 0.000 0.281 298 R C -0.166 176.091 176.300 -0.071 0.000 1.020 298 R CA -0.342 55.763 56.100 0.007 0.000 0.899 298 R CB 1.722 32.013 30.300 -0.014 0.000 1.205 298 R HN 1.110 nan 8.270 nan 0.000 0.450 299 G N 0.609 109.278 108.800 -0.219 0.000 2.727 299 G HA2 0.732 4.693 3.960 0.001 0.000 0.289 299 G HA3 0.732 4.693 3.960 0.001 0.000 0.289 299 G C -1.501 173.147 174.900 -0.419 0.000 1.418 299 G CA -0.617 44.116 45.100 -0.612 0.000 0.818 299 G HN 0.390 nan 8.290 nan 0.000 0.486 300 R N -0.574 119.678 120.500 -0.413 0.000 2.561 300 R HA 0.542 4.882 4.340 0.001 0.000 0.266 300 R C -1.435 174.727 176.300 -0.231 0.000 1.091 300 R CA -0.452 55.468 56.100 -0.301 0.000 0.927 300 R CB 1.784 31.887 30.300 -0.328 0.000 1.240 300 R HN 0.561 nan 8.270 nan 0.000 0.449 301 T N 4.083 118.497 114.554 -0.233 0.000 2.829 301 T HA 0.493 4.844 4.350 0.001 0.000 0.282 301 T C -0.848 173.699 174.700 -0.254 0.000 0.990 301 T CA -0.046 61.990 62.100 -0.106 0.000 1.028 301 T CB 0.447 69.283 68.868 -0.053 0.000 0.951 301 T HN 0.259 nan 8.240 nan 0.000 0.460 302 F N 3.209 123.098 119.950 -0.102 0.000 2.507 302 F HA 0.405 4.933 4.527 0.001 0.000 0.327 302 F C -1.348 174.329 175.800 -0.204 0.000 1.068 302 F CA -2.358 55.510 58.000 -0.221 0.000 0.965 302 F CB 1.770 40.511 39.000 -0.432 0.000 1.192 302 F HN 0.359 nan 8.300 nan 0.000 0.476 303 P HA 0.014 nan 4.420 nan 0.000 0.249 303 P C -0.990 176.398 177.300 0.146 0.000 1.241 303 P CA 0.876 64.026 63.100 0.084 0.000 0.781 303 P CB -0.350 31.435 31.700 0.141 0.000 1.088 304 H N -4.127 115.054 119.070 0.186 0.000 2.918 304 H HA 0.640 5.196 4.556 0.001 0.000 0.303 304 H C 0.018 175.413 175.328 0.112 0.000 1.380 304 H CA -1.030 55.091 56.048 0.122 0.000 1.134 304 H CB 0.007 29.822 29.762 0.088 0.000 1.842 304 H HN -0.114 nan 8.280 nan 0.000 0.533 305 G N -0.064 108.883 108.800 0.246 0.000 2.594 305 G HA2 0.422 4.383 3.960 0.001 0.000 0.243 305 G HA3 0.422 4.383 3.960 0.001 0.000 0.243 305 G C -0.446 174.529 174.900 0.125 0.000 1.229 305 G CA -0.694 44.498 45.100 0.154 0.000 0.843 305 G HN 0.595 nan 8.290 nan 0.000 0.578 306 I N 1.329 121.924 120.570 0.041 0.000 2.336 306 I HA 0.215 4.385 4.170 0.001 0.000 0.292 306 I C 0.877 177.035 176.117 0.068 0.000 0.991 306 I CA -0.470 60.809 61.300 -0.035 0.000 1.227 306 I CB 1.603 39.611 38.000 0.013 0.000 1.366 306 I HN 0.568 nan 8.210 nan 0.000 0.466 307 S N 6.004 121.712 115.700 0.012 0.000 2.669 307 S HA 0.345 4.815 4.470 0.001 0.000 0.270 307 S C 1.046 175.585 174.600 -0.101 0.000 1.225 307 S CA -0.727 57.466 58.200 -0.011 0.000 0.991 307 S CB 1.718 64.892 63.200 -0.043 0.000 0.987 307 S HN 0.500 nan 8.310 nan 0.000 0.552 308 K N 0.687 120.898 120.400 -0.316 0.000 2.032 308 K HA -0.113 4.208 4.320 0.001 0.000 0.209 308 K C 2.019 178.570 176.600 -0.082 0.000 1.048 308 K CA 1.612 57.603 56.287 -0.493 0.000 0.927 308 K CB -0.542 31.673 32.500 -0.475 0.000 0.712 308 K HN 0.659 nan 8.250 nan 0.000 0.441 309 E N 0.103 120.248 120.200 -0.092 0.000 2.038 309 E HA -0.126 4.225 4.350 0.001 0.000 0.195 309 E C 2.136 178.760 176.600 0.039 0.000 1.000 309 E CA 1.342 57.711 56.400 -0.052 0.000 0.803 309 E CB -0.668 28.980 29.700 -0.086 0.000 0.750 309 E HN 0.299 nan 8.360 nan 0.000 0.448 310 T N 1.674 116.233 114.554 0.008 0.000 2.652 310 T HA -0.179 4.171 4.350 0.001 0.000 0.267 310 T C 1.974 176.731 174.700 0.096 0.000 1.039 310 T CA 1.946 64.053 62.100 0.012 0.000 1.153 310 T CB -0.441 68.357 68.868 -0.117 0.000 0.863 310 T HN 0.323 nan 8.240 nan 0.000 0.428 311 A N 0.382 123.285 122.820 0.137 0.000 1.927 311 A HA -0.180 4.141 4.320 0.001 0.000 0.220 311 A C 2.085 179.809 177.584 0.234 0.000 1.185 311 A CA 1.815 54.022 52.037 0.284 0.000 0.639 311 A CB -1.198 18.068 19.000 0.443 0.000 0.820 311 A HN 0.583 nan 8.150 nan 0.000 0.451 312 Y N -0.167 120.183 120.300 0.084 0.000 2.089 312 Y HA -0.204 4.347 4.550 0.001 0.000 0.282 312 Y C 3.256 179.240 175.900 0.139 0.000 1.139 312 Y CA 2.007 60.140 58.100 0.054 0.000 1.123 312 Y CB -0.539 37.805 38.460 -0.193 0.000 0.980 312 Y HN 0.385 nan 8.280 nan 0.000 0.493 313 S N -0.257 115.600 115.700 0.262 0.000 2.359 313 S HA -0.300 4.171 4.470 0.001 0.000 0.223 313 S C 2.079 176.804 174.600 0.208 0.000 1.039 313 S CA 1.913 60.235 58.200 0.203 0.000 1.042 313 S CB -0.420 62.866 63.200 0.143 0.000 0.915 313 S HN 0.488 nan 8.310 nan 0.000 0.439 314 E N 1.219 121.549 120.200 0.215 0.000 2.077 314 E HA -0.097 4.254 4.350 0.001 0.000 0.193 314 E C 2.290 178.996 176.600 0.176 0.000 0.989 314 E CA 1.715 58.248 56.400 0.221 0.000 0.800 314 E CB -0.573 29.313 29.700 0.311 0.000 0.746 314 E HN 0.690 nan 8.360 nan 0.000 0.452 315 S N -0.662 115.149 115.700 0.186 0.000 2.374 315 S HA -0.202 4.269 4.470 0.001 0.000 0.227 315 S C 2.127 176.802 174.600 0.125 0.000 1.037 315 S CA 1.569 59.853 58.200 0.141 0.000 1.024 315 S CB -0.886 62.411 63.200 0.161 0.000 0.861 315 S HN 0.134 nan 8.310 nan 0.000 0.456 316 V N 2.372 122.394 119.914 0.181 0.000 2.427 316 V HA -0.125 3.996 4.120 0.001 0.000 0.248 316 V C 2.670 178.819 176.094 0.092 0.000 1.051 316 V CA 1.954 64.336 62.300 0.137 0.000 1.048 316 V CB -0.726 31.220 31.823 0.205 0.000 0.666 316 V HN 0.523 nan 8.190 nan 0.000 0.456 317 K N 0.084 120.544 120.400 0.101 0.000 2.057 317 K HA -0.063 4.258 4.320 0.001 0.000 0.206 317 K C 2.083 178.710 176.600 0.044 0.000 1.050 317 K CA 1.253 57.583 56.287 0.071 0.000 0.935 317 K CB -0.285 32.263 32.500 0.079 0.000 0.715 317 K HN 0.362 nan 8.250 nan 0.000 0.439 318 L N 0.765 122.013 121.223 0.042 0.000 2.156 318 L HA -0.140 4.201 4.340 0.001 0.000 0.208 318 L C 2.374 179.250 176.870 0.009 0.000 1.095 318 L CA 0.276 55.124 54.840 0.013 0.000 0.770 318 L CB -0.379 41.680 42.059 0.000 0.000 0.914 318 L HN 0.140 nan 8.230 nan 0.000 0.439 319 L N -0.137 121.096 121.223 0.015 0.000 2.056 319 L HA -0.207 4.134 4.340 0.001 0.000 0.207 319 L C 2.495 179.366 176.870 0.002 0.000 1.078 319 L CA 1.767 56.607 54.840 0.001 0.000 0.749 319 L CB -0.573 41.480 42.059 -0.009 0.000 0.901 319 L HN 0.246 nan 8.230 nan 0.000 0.433 320 Q N -0.518 119.289 119.800 0.013 0.000 2.079 320 Q HA -0.253 4.088 4.340 0.001 0.000 0.200 320 Q C 2.271 178.276 176.000 0.008 0.000 0.974 320 Q CA 1.811 57.621 55.803 0.013 0.000 0.840 320 Q CB -0.252 28.500 28.738 0.024 0.000 0.898 320 Q HN 0.494 nan 8.270 nan 0.000 0.430 321 K N 0.914 121.319 120.400 0.008 0.000 2.103 321 K HA -0.153 4.168 4.320 0.001 0.000 0.207 321 K C 1.882 178.481 176.600 -0.001 0.000 1.048 321 K CA 1.052 57.340 56.287 0.002 0.000 0.930 321 K CB -0.013 32.486 32.500 -0.002 0.000 0.716 321 K HN 0.168 nan 8.250 nan 0.000 0.444 322 I N 0.756 121.325 120.570 -0.002 0.000 2.252 322 I HA -0.278 3.893 4.170 0.001 0.000 0.245 322 I C 2.110 178.224 176.117 -0.006 0.000 1.102 322 I CA 0.942 62.239 61.300 -0.005 0.000 1.385 322 I CB -0.177 37.819 38.000 -0.008 0.000 1.064 322 I HN 0.174 nan 8.210 nan 0.000 0.414 323 L N 0.743 121.963 121.223 -0.006 0.000 2.017 323 L HA -0.219 4.122 4.340 0.001 0.000 0.208 323 L C 2.588 179.456 176.870 -0.003 0.000 1.073 323 L CA 1.841 56.677 54.840 -0.006 0.000 0.745 323 L CB -0.685 41.371 42.059 -0.005 0.000 0.894 323 L HN 0.345 nan 8.230 nan 0.000 0.432 324 E N 0.132 120.331 120.200 -0.001 0.000 2.347 324 E HA -0.201 4.149 4.350 0.001 0.000 0.196 324 E C 1.581 178.180 176.600 -0.001 0.000 1.008 324 E CA 1.135 57.535 56.400 0.000 0.000 0.852 324 E CB -0.093 29.608 29.700 0.003 0.000 0.783 324 E HN 0.491 nan 8.360 nan 0.000 0.505 325 E N -0.128 120.070 120.200 -0.003 0.000 2.476 325 E HA 0.065 4.415 4.350 0.001 0.000 0.199 325 E C -0.272 176.325 176.600 -0.005 0.000 1.021 325 E CA 0.057 56.455 56.400 -0.004 0.000 0.907 325 E CB 0.502 30.199 29.700 -0.004 0.000 0.974 325 E HN 0.161 nan 8.360 nan 0.000 0.489 326 D N 0.509 120.906 120.400 -0.006 0.000 2.575 326 D HA 0.064 4.705 4.640 0.001 0.000 0.250 326 D C 0.010 176.305 176.300 -0.007 0.000 1.279 326 D CA -0.069 53.927 54.000 -0.007 0.000 0.925 326 D CB 1.237 42.032 40.800 -0.009 0.000 1.261 326 D HN -0.057 nan 8.370 nan 0.000 0.567 327 E N 1.473 121.670 120.200 -0.006 0.000 2.401 327 E HA -0.080 4.271 4.350 0.001 0.000 0.199 327 E C 0.414 177.010 176.600 -0.008 0.000 1.023 327 E CA 0.545 56.942 56.400 -0.006 0.000 0.859 327 E CB 0.404 30.101 29.700 -0.005 0.000 0.780 327 E HN 0.219 nan 8.360 nan 0.000 0.523 328 R N 1.532 122.026 120.500 -0.009 0.000 2.738 328 R HA 0.161 4.502 4.340 0.001 0.000 0.268 328 R C 0.245 176.537 176.300 -0.014 0.000 1.062 328 R CA -0.002 56.091 56.100 -0.011 0.000 1.158 328 R CB 0.540 30.833 30.300 -0.012 0.000 1.046 328 R HN -0.070 nan 8.270 nan 0.000 0.493 329 K N 1.532 121.922 120.400 -0.016 0.000 2.237 329 K HA 0.228 4.549 4.320 0.001 0.000 0.270 329 K C 0.007 176.589 176.600 -0.030 0.000 1.015 329 K CA -0.133 56.141 56.287 -0.021 0.000 0.949 329 K CB 0.724 33.213 32.500 -0.019 0.000 0.976 329 K HN 0.366 nan 8.250 nan 0.000 0.472 330 I N 2.704 123.249 120.570 -0.041 0.000 2.353 330 I HA 0.164 4.335 4.170 0.001 0.000 0.293 330 I C 1.422 177.492 176.117 -0.078 0.000 0.992 330 I CA -0.129 61.137 61.300 -0.056 0.000 1.268 330 I CB 1.474 39.436 38.000 -0.062 0.000 1.387 330 I HN 0.686 nan 8.210 nan 0.000 0.478 331 R N 5.292 125.747 120.500 -0.074 0.000 2.121 331 R HA 0.271 4.612 4.340 0.001 0.000 0.206 331 R C 0.248 176.475 176.300 -0.121 0.000 1.094 331 R CA 0.322 56.370 56.100 -0.087 0.000 1.055 331 R CB 0.565 30.834 30.300 -0.051 0.000 0.964 331 R HN 0.541 nan 8.270 nan 0.000 0.473 332 R N 0.269 120.713 120.500 -0.093 0.000 2.599 332 R HA 0.416 4.757 4.340 0.001 0.000 0.295 332 R C -1.463 174.793 176.300 -0.074 0.000 0.963 332 R CA -0.838 55.209 56.100 -0.088 0.000 0.883 332 R CB 2.250 32.521 30.300 -0.048 0.000 1.171 332 R HN 0.037 nan 8.270 nan 0.000 0.450 333 I N 0.564 121.093 120.570 -0.068 0.000 2.647 333 I HA 0.730 4.901 4.170 0.001 0.000 0.295 333 I C -0.553 175.565 176.117 0.003 0.000 1.078 333 I CA -0.123 61.155 61.300 -0.037 0.000 1.048 333 I CB 2.320 40.291 38.000 -0.049 0.000 1.239 333 I HN 0.766 nan 8.210 nan 0.000 0.421 334 G N 5.009 113.810 108.800 0.001 0.000 2.554 334 G HA2 0.669 4.630 3.960 0.001 0.000 0.306 334 G HA3 0.669 4.630 3.960 0.001 0.000 0.306 334 G C -1.766 173.124 174.900 -0.016 0.000 1.320 334 G CA -0.014 45.094 45.100 0.014 0.000 0.800 334 G HN 1.139 nan 8.290 nan 0.000 0.481 335 V N -2.700 117.193 119.914 -0.035 0.000 3.130 335 V HA 0.947 5.068 4.120 0.001 0.000 0.310 335 V C -0.705 175.276 176.094 -0.188 0.000 1.158 335 V CA -1.215 60.994 62.300 -0.152 0.000 1.029 335 V CB 2.093 33.755 31.823 -0.267 0.000 1.057 335 V HN 1.070 nan 8.190 nan 0.000 0.436 336 R N 1.248 121.556 120.500 -0.320 0.000 2.564 336 R HA 0.656 4.997 4.340 0.001 0.000 0.284 336 R C -2.426 173.679 176.300 -0.326 0.000 1.031 336 R CA -0.468 55.510 56.100 -0.202 0.000 0.904 336 R CB 1.987 32.235 30.300 -0.087 0.000 1.199 336 R HN 0.737 nan 8.270 nan 0.000 0.443 337 F N 1.945 121.971 119.950 0.127 0.000 2.495 337 F HA 0.506 5.034 4.527 0.001 0.000 0.327 337 F C 0.384 176.256 175.800 0.120 0.000 1.103 337 F CA -0.177 57.918 58.000 0.158 0.000 0.949 337 F CB 2.313 41.398 39.000 0.141 0.000 1.142 337 F HN 0.634 nan 8.300 nan 0.000 0.457 338 S N 0.334 116.139 115.700 0.174 0.000 2.819 338 S HA 0.612 5.083 4.470 0.001 0.000 0.299 338 S C -0.963 173.485 174.600 -0.253 0.000 1.192 338 S CA -1.338 56.693 58.200 -0.282 0.000 0.847 338 S CB 1.641 64.724 63.200 -0.195 0.000 1.224 338 S HN 0.596 nan 8.310 nan 0.000 0.537 339 K N 0.348 120.509 120.400 -0.397 0.000 3.244 339 K HA -0.126 4.195 4.320 0.001 0.000 0.270 339 K C -1.181 175.410 176.600 -0.015 0.000 1.016 339 K CA 0.252 56.441 56.287 -0.163 0.000 0.754 339 K CB -1.989 30.500 32.500 -0.017 0.000 1.326 339 K HN 0.419 nan 8.250 nan 0.000 0.465 340 F N 0.966 120.945 119.950 0.048 0.000 2.563 340 F HA 0.121 4.649 4.527 0.001 0.000 0.363 340 F C 1.715 177.533 175.800 0.030 0.000 1.123 340 F CA -0.901 57.118 58.000 0.031 0.000 1.307 340 F CB 0.102 39.110 39.000 0.014 0.000 1.115 340 F HN 0.038 nan 8.300 nan 0.000 0.592 341 I N 2.086 122.794 120.570 0.229 0.000 2.752 341 I HA 0.407 4.578 4.170 0.001 0.000 0.287 341 I C 0.424 176.611 176.117 0.117 0.000 1.188 341 I CA 0.785 62.166 61.300 0.136 0.000 1.427 341 I CB 0.108 38.169 38.000 0.102 0.000 1.365 341 I HN 0.824 nan 8.210 nan 0.000 0.585 342 E N 0.000 120.253 120.200 0.089 0.000 2.725 342 E HA 0.000 4.351 4.350 0.001 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440