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 3mn8_1_C DATA FIRST_RESID 30 DATA SEQUENCE EDESFLQQPH YASQEQLEDL FAGLEKAYPN QAKVHFLGRS LEGRNLLALQ DATA SEQUENCE ISRNTRSRNL LTPPVKYIAN MHGDETVGRQ LLVYMAQYLL GNHERISDLG DATA SEQUENCE QLVNSTDIYL VPTMNPDGYA LSQEGNcESL PNYVGRGNAA NIDLNRDFPD DATA SEQUENCE RLEQXXXXXL RAQSRQPETA ALVNWIVSKP FVLSANFHGG AVVASYPYDN DATA SEQUENCE SLAHNECCEE SLTPDDRVFK QLAHTYSDNH PIMRKGNNcN DSFSGGITNG DATA SEQUENCE AHWYELSGGM QDFNYAFSNC FELTIELScc KYPAASTLPQ EWQRNKASLL DATA SEQUENCE QLLRQAHIGI KGLVTDASGF PIADANVYVA GLEEKPMRTS KRGEYWRLLT DATA SEQUENCE PGLYSVHASA FGYQTSAPQQ VRVTNDNQEA LRLDFKLAPV 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.586 176.600 -0.023 0.000 1.382 30 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 30 E CB 0.000 29.736 29.700 0.059 0.000 0.812 31 D N 3.528 123.897 120.400 -0.052 0.000 2.329 31 D HA 0.251 4.888 4.640 -0.004 0.000 0.232 31 D C -0.639 175.580 176.300 -0.135 0.000 1.088 31 D CA -0.060 53.891 54.000 -0.081 0.000 0.835 31 D CB 1.068 41.832 40.800 -0.060 0.000 1.078 31 D HN 0.472 nan 8.370 nan 0.000 0.495 32 E N 1.785 121.816 120.200 -0.282 0.000 3.428 32 E HA 0.046 4.393 4.350 -0.004 0.000 0.191 32 E C 0.723 176.776 176.600 -0.912 0.000 0.980 32 E CA -0.009 55.944 56.400 -0.744 0.000 1.305 32 E CB 0.525 29.927 29.700 -0.496 0.000 1.105 32 E HN 0.458 nan 8.360 nan 0.000 0.455 33 S N 0.222 115.596 115.700 -0.544 0.000 2.481 33 S HA -0.159 4.309 4.470 -0.004 0.000 0.231 33 S C 1.818 176.246 174.600 -0.286 0.000 0.996 33 S CA 0.284 58.286 58.200 -0.330 0.000 0.942 33 S CB -0.784 62.330 63.200 -0.144 0.000 0.768 33 S HN 0.449 nan 8.310 nan 0.000 0.520 34 F N 1.670 121.540 119.950 -0.132 0.000 2.346 34 F HA 0.130 4.655 4.527 -0.004 0.000 0.301 34 F C 1.495 177.181 175.800 -0.190 0.000 1.070 34 F CA 0.186 58.116 58.000 -0.118 0.000 1.407 34 F CB -1.022 37.910 39.000 -0.113 0.000 1.072 34 F HN 0.162 nan 8.300 nan 0.000 0.543 35 L N -0.249 120.750 121.223 -0.373 0.000 2.492 35 L HA 0.047 4.385 4.340 -0.004 0.000 0.223 35 L C 0.982 177.794 176.870 -0.096 0.000 1.132 35 L CA -0.051 54.629 54.840 -0.266 0.000 0.850 35 L CB -0.675 41.144 42.059 -0.400 0.000 0.966 35 L HN 0.122 nan 8.230 nan 0.000 0.454 36 Q N 2.048 121.793 119.800 -0.091 0.000 2.320 36 Q HA -0.091 4.247 4.340 -0.004 0.000 0.311 36 Q C -0.261 175.749 176.000 0.017 0.000 1.083 36 Q CA 0.716 56.496 55.803 -0.037 0.000 1.001 36 Q CB -0.089 28.628 28.738 -0.035 0.000 1.074 36 Q HN 0.204 nan 8.270 nan 0.000 0.379 37 Q N 2.585 122.393 119.800 0.013 0.000 2.448 37 Q HA -0.200 4.137 4.340 -0.004 0.000 0.357 37 Q C -2.128 173.928 176.000 0.093 0.000 1.443 37 Q CA 0.220 56.036 55.803 0.023 0.000 0.996 37 Q CB -1.381 27.341 28.738 -0.027 0.000 1.180 37 Q HN 0.546 nan 8.270 nan 0.000 0.338 38 P HA 0.020 nan 4.420 nan 0.000 0.266 38 P C -0.425 177.029 177.300 0.257 0.000 1.195 38 P CA 0.585 63.809 63.100 0.205 0.000 0.768 38 P CB 0.557 32.331 31.700 0.125 0.000 0.838 39 H N -0.093 118.973 119.070 -0.007 0.000 2.984 39 H HA 0.202 4.756 4.556 -0.004 0.000 0.298 39 H C -1.809 173.468 175.328 -0.085 0.000 1.378 39 H CA -0.722 55.320 56.048 -0.010 0.000 1.241 39 H CB -0.435 29.366 29.762 0.065 0.000 1.894 39 H HN 0.257 nan 8.280 nan 0.000 0.511 40 Y N 1.356 121.617 120.300 -0.066 0.000 2.365 40 Y HA 0.500 5.049 4.550 -0.003 0.000 0.340 40 Y C 1.037 176.825 175.900 -0.187 0.000 1.016 40 Y CA 0.119 58.153 58.100 -0.111 0.000 1.196 40 Y CB 1.179 39.750 38.460 0.184 0.000 1.167 40 Y HN 0.769 nan 8.280 nan 0.000 0.509 41 A N 3.331 126.045 122.820 -0.177 0.000 2.454 41 A HA 0.345 4.663 4.320 -0.004 0.000 0.260 41 A C 0.426 178.020 177.584 0.018 0.000 1.106 41 A CA -0.349 51.611 52.037 -0.129 0.000 0.780 41 A CB -0.217 18.664 19.000 -0.198 0.000 1.044 41 A HN 0.776 nan 8.150 nan 0.000 0.498 42 S N 1.972 117.733 115.700 0.101 0.000 2.645 42 S HA 0.210 4.678 4.470 -0.004 0.000 0.266 42 S C 1.076 175.707 174.600 0.050 0.000 1.258 42 S CA 0.228 58.520 58.200 0.155 0.000 0.990 42 S CB 0.813 64.100 63.200 0.146 0.000 0.967 42 S HN 0.766 nan 8.310 nan 0.000 0.556 43 Q N 0.675 120.520 119.800 0.075 0.000 2.062 43 Q HA -0.226 4.111 4.340 -0.004 0.000 0.209 43 Q C 2.028 178.019 176.000 -0.015 0.000 0.996 43 Q CA 2.575 58.380 55.803 0.004 0.000 0.859 43 Q CB -0.625 28.136 28.738 0.038 0.000 0.920 43 Q HN 0.914 nan 8.270 nan 0.000 0.415 44 E N -0.621 119.592 120.200 0.020 0.000 2.058 44 E HA -0.249 4.098 4.350 -0.004 0.000 0.194 44 E C 1.990 178.594 176.600 0.007 0.000 0.997 44 E CA 1.433 57.843 56.400 0.017 0.000 0.801 44 E CB -0.062 29.659 29.700 0.034 0.000 0.746 44 E HN 0.567 nan 8.360 nan 0.000 0.450 45 Q N 0.020 119.833 119.800 0.022 0.000 2.170 45 Q HA -0.179 4.159 4.340 -0.004 0.000 0.203 45 Q C 2.301 178.280 176.000 -0.035 0.000 0.976 45 Q CA 0.964 56.785 55.803 0.030 0.000 0.858 45 Q CB -0.102 28.686 28.738 0.083 0.000 0.907 45 Q HN 0.268 nan 8.270 nan 0.000 0.433 46 L N 0.882 122.033 121.223 -0.120 0.000 2.095 46 L HA -0.086 4.251 4.340 -0.004 0.000 0.204 46 L C 1.796 178.468 176.870 -0.330 0.000 1.080 46 L CA 1.747 56.409 54.840 -0.295 0.000 0.759 46 L CB -0.273 41.558 42.059 -0.380 0.000 0.914 46 L HN 0.056 nan 8.230 nan 0.000 0.439 47 E N -0.319 119.775 120.200 -0.176 0.000 2.077 47 E HA -0.213 4.134 4.350 -0.004 0.000 0.193 47 E C 1.748 178.357 176.600 0.016 0.000 0.989 47 E CA 1.333 57.689 56.400 -0.074 0.000 0.800 47 E CB -0.155 29.534 29.700 -0.018 0.000 0.746 47 E HN 0.544 nan 8.360 nan 0.000 0.452 48 D N 0.870 121.278 120.400 0.015 0.000 2.117 48 D HA -0.160 4.477 4.640 -0.004 0.000 0.197 48 D C 2.008 178.363 176.300 0.092 0.000 0.987 48 D CA 0.714 54.746 54.000 0.053 0.000 0.829 48 D CB -0.213 40.615 40.800 0.047 0.000 0.961 48 D HN 0.118 nan 8.370 nan 0.000 0.460 49 L N -0.381 120.893 121.223 0.086 0.000 2.156 49 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 49 L C 2.023 179.087 176.870 0.323 0.000 1.095 49 L CA 0.811 55.749 54.840 0.165 0.000 0.770 49 L CB -0.046 42.093 42.059 0.133 0.000 0.914 49 L HN -0.132 nan 8.230 nan 0.000 0.439 50 F N -0.008 119.964 119.950 0.037 0.000 2.206 50 F HA -0.042 4.483 4.527 -0.004 0.000 0.298 50 F C 2.567 178.392 175.800 0.042 0.000 1.090 50 F CA 0.644 58.665 58.000 0.036 0.000 1.323 50 F CB -1.253 37.762 39.000 0.025 0.000 1.028 50 F HN 0.149 nan 8.300 nan 0.000 0.492 51 A N -0.017 122.944 122.820 0.235 0.000 1.929 51 A HA 0.024 4.342 4.320 -0.004 0.000 0.216 51 A C 2.603 180.254 177.584 0.112 0.000 1.176 51 A CA 1.529 53.647 52.037 0.134 0.000 0.628 51 A CB -1.454 17.606 19.000 0.100 0.000 0.816 51 A HN 0.369 nan 8.150 nan 0.000 0.444 52 G N 0.078 108.956 108.800 0.130 0.000 2.421 52 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.216 52 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.216 52 G C 1.527 176.509 174.900 0.138 0.000 1.171 52 G CA 1.068 46.236 45.100 0.115 0.000 0.775 52 G HN 0.428 nan 8.290 nan 0.000 0.543 53 L N 0.004 121.337 121.223 0.184 0.000 2.083 53 L HA -0.036 4.301 4.340 -0.004 0.000 0.209 53 L C 2.727 179.726 176.870 0.214 0.000 1.083 53 L CA 1.366 56.360 54.840 0.257 0.000 0.752 53 L CB -0.457 41.687 42.059 0.142 0.000 0.899 53 L HN 0.339 nan 8.230 nan 0.000 0.433 54 E N 1.051 121.314 120.200 0.105 0.000 2.077 54 E HA -0.251 4.096 4.350 -0.004 0.000 0.193 54 E C 2.127 178.762 176.600 0.058 0.000 0.989 54 E CA 1.608 58.044 56.400 0.059 0.000 0.800 54 E CB 0.172 29.888 29.700 0.027 0.000 0.746 54 E HN 0.551 nan 8.360 nan 0.000 0.452 55 K N -0.616 119.813 120.400 0.048 0.000 2.137 55 K HA 0.150 4.468 4.320 -0.004 0.000 0.202 55 K C 2.126 178.705 176.600 -0.036 0.000 1.052 55 K CA 0.815 57.109 56.287 0.012 0.000 0.961 55 K CB -0.019 32.486 32.500 0.008 0.000 0.741 55 K HN 0.026 nan 8.250 nan 0.000 0.452 56 A N 0.985 123.772 122.820 -0.054 0.000 1.969 56 A HA -0.071 4.247 4.320 -0.004 0.000 0.218 56 A C 0.255 177.500 177.584 -0.564 0.000 1.169 56 A CA 0.782 52.640 52.037 -0.298 0.000 0.635 56 A CB -0.459 18.361 19.000 -0.300 0.000 0.810 56 A HN 0.452 nan 8.150 nan 0.000 0.445 57 Y N -1.689 118.622 120.300 0.019 0.000 2.511 57 Y HA 0.317 4.865 4.550 -0.004 0.000 0.356 57 Y C -2.037 173.863 175.900 -0.000 0.000 1.002 57 Y CA -2.158 55.953 58.100 0.020 0.000 1.127 57 Y CB 0.670 39.142 38.460 0.022 0.000 1.137 57 Y HN 0.150 nan 8.280 nan 0.000 0.652 58 P HA -0.181 nan 4.420 nan 0.000 0.217 58 P C 0.628 177.955 177.300 0.044 0.000 1.151 58 P CA 1.749 64.875 63.100 0.043 0.000 0.849 58 P CB 0.390 32.101 31.700 0.019 0.000 0.787 59 N N -2.009 116.725 118.700 0.057 0.000 2.299 59 N HA 0.011 4.749 4.740 -0.004 0.000 0.187 59 N C 1.265 176.787 175.510 0.020 0.000 1.099 59 N CA 0.443 53.516 53.050 0.038 0.000 0.867 59 N CB -0.042 38.470 38.487 0.041 0.000 0.974 59 N HN 0.354 nan 8.380 nan 0.000 0.477 60 Q N -1.105 118.708 119.800 0.022 0.000 2.210 60 Q HA 0.423 4.761 4.340 -0.004 0.000 0.252 60 Q C -0.241 175.708 176.000 -0.085 0.000 0.811 60 Q CA -0.020 55.752 55.803 -0.051 0.000 0.953 60 Q CB 1.254 29.930 28.738 -0.103 0.000 1.136 60 Q HN 0.129 nan 8.270 nan 0.000 0.491 61 A N 1.818 124.620 122.820 -0.030 0.000 2.318 61 A HA 0.651 4.969 4.320 -0.004 0.000 0.317 61 A C -1.002 176.542 177.584 -0.067 0.000 1.159 61 A CA -0.437 51.555 52.037 -0.075 0.000 0.799 61 A CB 1.225 20.201 19.000 -0.040 0.000 1.194 61 A HN 0.058 nan 8.150 nan 0.000 0.479 62 K N 2.565 122.899 120.400 -0.110 0.000 2.513 62 K HA 0.581 4.899 4.320 -0.004 0.000 0.251 62 K C -1.663 174.798 176.600 -0.231 0.000 0.939 62 K CA -0.482 55.719 56.287 -0.144 0.000 0.793 62 K CB 2.081 34.511 32.500 -0.117 0.000 1.241 62 K HN 0.443 nan 8.250 nan 0.000 0.431 63 V N 4.649 124.425 119.914 -0.230 0.000 2.509 63 V HA 0.300 4.418 4.120 -0.004 0.000 0.284 63 V C -0.350 175.579 176.094 -0.275 0.000 1.047 63 V CA -0.403 61.811 62.300 -0.144 0.000 0.952 63 V CB 1.123 32.960 31.823 0.022 0.000 0.988 63 V HN 0.728 nan 8.190 nan 0.000 0.469 64 H N 4.052 123.197 119.070 0.125 0.000 2.529 64 H HA 0.336 4.889 4.556 -0.004 0.000 0.348 64 H C -0.973 174.419 175.328 0.107 0.000 1.079 64 H CA -0.474 55.660 56.048 0.143 0.000 1.198 64 H CB 2.080 31.957 29.762 0.191 0.000 1.521 64 H HN 0.612 nan 8.280 nan 0.000 0.514 65 F N 4.256 124.256 119.950 0.084 0.000 2.405 65 F HA 0.200 4.724 4.527 -0.006 0.000 0.355 65 F C 0.053 175.836 175.800 -0.029 0.000 1.121 65 F CA -0.426 57.584 58.000 0.016 0.000 1.112 65 F CB 0.493 39.505 39.000 0.021 0.000 1.126 65 F HN 0.427 nan 8.300 nan 0.000 0.481 66 L N 5.123 125.908 121.223 -0.731 0.000 2.470 66 L HA 0.522 4.860 4.340 -0.004 0.000 0.219 66 L C 1.061 177.501 176.870 -0.717 0.000 1.071 66 L CA 0.414 54.890 54.840 -0.607 0.000 0.850 66 L CB -0.328 41.365 42.059 -0.610 0.000 1.040 66 L HN 0.839 nan 8.230 nan 0.000 0.475 67 G N -0.028 108.003 108.800 -1.282 0.000 2.333 67 G HA2 0.300 4.258 3.960 -0.004 0.000 0.288 67 G HA3 0.300 4.258 3.960 -0.004 0.000 0.288 67 G C -1.686 172.875 174.900 -0.564 0.000 1.286 67 G CA -0.838 43.769 45.100 -0.823 0.000 0.865 67 G HN -0.090 nan 8.290 nan 0.000 0.506 68 R N -0.394 120.027 120.500 -0.132 0.000 2.807 68 R HA 0.710 5.047 4.340 -0.004 0.000 0.276 68 R C 0.693 176.970 176.300 -0.038 0.000 0.979 68 R CA -0.112 55.978 56.100 -0.016 0.000 0.928 68 R CB 1.961 32.338 30.300 0.128 0.000 1.191 68 R HN 0.934 nan 8.270 nan 0.000 0.471 69 S N 1.410 117.093 115.700 -0.028 0.000 2.608 69 S HA 0.120 4.587 4.470 -0.004 0.000 0.261 69 S C 1.540 176.133 174.600 -0.013 0.000 1.314 69 S CA -0.623 57.559 58.200 -0.030 0.000 0.992 69 S CB 0.464 63.651 63.200 -0.021 0.000 0.935 69 S HN 0.607 nan 8.310 nan 0.000 0.564 70 L N 0.521 121.733 121.223 -0.018 0.000 2.034 70 L HA -0.206 4.131 4.340 -0.004 0.000 0.217 70 L C 2.211 179.081 176.870 -0.000 0.000 1.077 70 L CA 1.983 56.816 54.840 -0.011 0.000 0.769 70 L CB -0.687 41.364 42.059 -0.013 0.000 0.890 70 L HN 0.785 nan 8.230 nan 0.000 0.435 71 E N -0.747 119.455 120.200 0.003 0.000 2.368 71 E HA 0.128 4.475 4.350 -0.004 0.000 0.188 71 E C 1.193 177.802 176.600 0.015 0.000 1.061 71 E CA 0.453 56.858 56.400 0.008 0.000 0.933 71 E CB 0.297 30.002 29.700 0.008 0.000 1.091 71 E HN 0.576 nan 8.360 nan 0.000 0.458 72 G N 2.081 110.893 108.800 0.021 0.000 2.176 72 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.253 72 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.253 72 G C 0.313 175.240 174.900 0.045 0.000 0.979 72 G CA -0.286 44.835 45.100 0.035 0.000 0.641 72 G HN 0.233 nan 8.290 nan 0.000 0.530 73 R N 0.751 121.270 120.500 0.031 0.000 2.491 73 R HA 0.262 4.599 4.340 -0.004 0.000 0.283 73 R C -0.135 176.185 176.300 0.032 0.000 1.072 73 R CA -0.447 55.670 56.100 0.029 0.000 1.048 73 R CB 0.265 30.575 30.300 0.017 0.000 0.983 73 R HN 0.166 nan 8.270 nan 0.000 0.450 74 N N 2.625 121.357 118.700 0.053 0.000 2.470 74 N HA 0.045 4.783 4.740 -0.004 0.000 0.268 74 N C -0.724 174.761 175.510 -0.042 0.000 1.136 74 N CA -0.094 53.001 53.050 0.076 0.000 0.961 74 N CB 0.737 39.328 38.487 0.174 0.000 1.067 74 N HN 0.162 nan 8.380 nan 0.000 0.468 75 L N 4.056 125.179 121.223 -0.165 0.000 2.295 75 L HA 0.380 4.718 4.340 -0.004 0.000 0.288 75 L C 0.187 176.912 176.870 -0.241 0.000 1.079 75 L CA 0.116 54.822 54.840 -0.224 0.000 0.830 75 L CB -0.197 41.688 42.059 -0.290 0.000 1.200 75 L HN 0.265 nan 8.230 nan 0.000 0.438 76 L N 2.779 123.936 121.223 -0.109 0.000 2.342 76 L HA 0.926 5.264 4.340 -0.004 0.000 0.271 76 L C -0.039 176.878 176.870 0.079 0.000 1.008 76 L CA -0.719 54.132 54.840 0.019 0.000 0.818 76 L CB 2.034 44.181 42.059 0.148 0.000 1.296 76 L HN 0.638 nan 8.230 nan 0.000 0.427 77 A N 2.708 125.598 122.820 0.116 0.000 2.374 77 A HA 0.692 5.009 4.320 -0.004 0.000 0.305 77 A C -1.409 176.309 177.584 0.223 0.000 1.053 77 A CA -0.449 51.685 52.037 0.163 0.000 0.726 77 A CB 1.598 20.561 19.000 -0.062 0.000 1.229 77 A HN 0.558 nan 8.150 nan 0.000 0.431 78 L N 1.970 123.197 121.223 0.007 0.000 2.264 78 L HA 0.468 4.805 4.340 -0.004 0.000 0.289 78 L C 0.315 177.101 176.870 -0.141 0.000 1.044 78 L CA 0.080 54.734 54.840 -0.310 0.000 0.807 78 L CB 1.286 42.673 42.059 -1.120 0.000 1.192 78 L HN 0.799 nan 8.230 nan 0.000 0.425 79 Q N 5.237 124.964 119.800 -0.121 0.000 2.241 79 Q HA 0.573 4.910 4.340 -0.004 0.000 0.254 79 Q C -1.485 174.329 176.000 -0.309 0.000 0.917 79 Q CA -0.510 55.024 55.803 -0.448 0.000 0.919 79 Q CB 1.271 29.727 28.738 -0.471 0.000 1.237 79 Q HN 0.751 nan 8.270 nan 0.000 0.434 80 I N 3.243 123.617 120.570 -0.328 0.000 2.447 80 I HA 0.372 4.540 4.170 -0.004 0.000 0.287 80 I C -0.799 175.194 176.117 -0.207 0.000 1.023 80 I CA -0.450 60.709 61.300 -0.234 0.000 1.083 80 I CB 2.049 39.927 38.000 -0.203 0.000 1.245 80 I HN 0.773 nan 8.210 nan 0.000 0.434 81 S N 4.778 120.375 115.700 -0.171 0.000 2.638 81 S HA 0.489 4.957 4.470 -0.004 0.000 0.274 81 S C 0.474 175.010 174.600 -0.106 0.000 1.157 81 S CA -0.976 57.153 58.200 -0.119 0.000 0.826 81 S CB 2.307 65.456 63.200 -0.085 0.000 1.139 81 S HN 0.698 nan 8.310 nan 0.000 0.474 82 R N 0.690 121.152 120.500 -0.063 0.000 2.083 82 R HA -0.079 4.259 4.340 -0.004 0.000 0.237 82 R C -0.116 176.171 176.300 -0.020 0.000 1.137 82 R CA 1.985 58.063 56.100 -0.037 0.000 0.951 82 R CB -0.314 29.983 30.300 -0.006 0.000 0.851 82 R HN 0.718 nan 8.270 nan 0.000 0.434 83 N N -1.002 117.691 118.700 -0.012 0.000 2.558 83 N HA 0.044 4.782 4.740 -0.004 0.000 0.285 83 N C -0.451 175.062 175.510 0.006 0.000 1.112 83 N CA -0.160 52.892 53.050 0.002 0.000 0.857 83 N CB 1.890 40.385 38.487 0.014 0.000 1.376 83 N HN -0.138 nan 8.380 nan 0.000 0.526 84 T N 2.104 116.660 114.554 0.004 0.000 2.977 84 T HA 0.002 4.349 4.350 -0.004 0.000 0.271 84 T C 1.554 176.285 174.700 0.051 0.000 1.105 84 T CA 1.251 63.362 62.100 0.019 0.000 1.116 84 T CB -0.010 68.863 68.868 0.007 0.000 0.878 84 T HN 0.442 nan 8.240 nan 0.000 0.509 85 R N 0.413 120.938 120.500 0.041 0.000 2.083 85 R HA 0.000 4.338 4.340 -0.004 0.000 0.237 85 R C 1.170 177.507 176.300 0.061 0.000 1.137 85 R CA 1.024 57.154 56.100 0.049 0.000 0.951 85 R CB -0.100 30.222 30.300 0.037 0.000 0.851 85 R HN 0.258 nan 8.270 nan 0.000 0.434 86 S N -1.407 114.324 115.700 0.052 0.000 3.081 86 S HA 0.455 4.923 4.470 -0.004 0.000 0.316 86 S C -0.747 173.883 174.600 0.050 0.000 1.089 86 S CA -0.785 57.447 58.200 0.053 0.000 0.897 86 S CB 2.006 65.230 63.200 0.039 0.000 1.358 86 S HN 0.071 nan 8.310 nan 0.000 0.678 87 R N 1.184 121.710 120.500 0.042 0.000 2.502 87 R HA 0.388 4.726 4.340 -0.004 0.000 0.300 87 R C -1.458 174.865 176.300 0.038 0.000 0.984 87 R CA -0.361 55.762 56.100 0.039 0.000 0.882 87 R CB 0.759 31.080 30.300 0.035 0.000 1.180 87 R HN 0.640 nan 8.270 nan 0.000 0.444 88 N N 2.586 121.308 118.700 0.037 0.000 2.458 88 N HA -0.051 4.687 4.740 -0.004 0.000 0.258 88 N C -0.246 175.293 175.510 0.049 0.000 1.219 88 N CA -0.200 52.870 53.050 0.034 0.000 0.902 88 N CB 0.528 39.033 38.487 0.031 0.000 1.076 88 N HN 0.297 nan 8.380 nan 0.000 0.455 89 L N 4.036 125.274 121.223 0.025 0.000 2.653 89 L HA -0.142 4.195 4.340 -0.004 0.000 0.288 89 L C 0.582 177.475 176.870 0.038 0.000 1.243 89 L CA 0.928 55.776 54.840 0.012 0.000 0.906 89 L CB -0.291 41.746 42.059 -0.035 0.000 1.154 89 L HN 0.717 nan 8.230 nan 0.000 0.498 90 L N 1.982 123.249 121.223 0.074 0.000 5.081 90 L HA -0.255 4.083 4.340 -0.004 0.000 0.423 90 L C 0.356 177.472 176.870 0.411 0.000 1.019 90 L CA 0.658 55.568 54.840 0.116 0.000 1.223 90 L CB -2.136 39.875 42.059 -0.080 0.000 1.940 90 L HN 0.784 nan 8.230 nan 0.000 0.675 91 T N 1.783 116.511 114.554 0.291 0.000 2.779 91 T HA 0.340 4.688 4.350 -0.004 0.000 0.296 91 T C -2.170 172.565 174.700 0.058 0.000 0.938 91 T CA -0.822 61.392 62.100 0.190 0.000 1.119 91 T CB 1.028 69.950 68.868 0.089 0.000 0.891 91 T HN -0.060 nan 8.240 nan 0.000 0.526 92 P HA 0.215 nan 4.420 nan 0.000 0.267 92 P C -2.577 174.435 177.300 -0.479 0.000 1.209 92 P CA -1.473 61.179 63.100 -0.746 0.000 0.763 92 P CB -0.189 31.099 31.700 -0.687 0.000 0.816 93 P HA 0.264 nan 4.420 nan 0.000 0.288 93 P C -0.845 176.377 177.300 -0.130 0.000 1.267 93 P CA -0.207 62.718 63.100 -0.291 0.000 0.815 93 P CB 1.027 32.398 31.700 -0.549 0.000 0.989 94 V N 2.632 122.611 119.914 0.107 0.000 3.114 94 V HA 0.601 4.719 4.120 -0.004 0.000 0.308 94 V C -0.211 175.927 176.094 0.074 0.000 1.168 94 V CA -0.769 61.555 62.300 0.039 0.000 1.015 94 V CB 2.598 34.334 31.823 -0.144 0.000 1.050 94 V HN 0.645 nan 8.190 nan 0.000 0.433 95 K N 0.977 121.287 120.400 -0.150 0.000 2.482 95 K HA 0.704 5.021 4.320 -0.004 0.000 0.257 95 K C -2.272 174.351 176.600 0.037 0.000 0.969 95 K CA -0.843 55.382 56.287 -0.103 0.000 0.842 95 K CB 2.710 34.925 32.500 -0.475 0.000 1.359 95 K HN 0.428 nan 8.250 nan 0.000 0.441 96 Y N 0.929 121.335 120.300 0.177 0.000 2.346 96 Y HA 0.439 4.987 4.550 -0.004 0.000 0.332 96 Y C -0.684 175.366 175.900 0.249 0.000 0.985 96 Y CA -1.473 56.777 58.100 0.251 0.000 1.112 96 Y CB 1.427 40.107 38.460 0.367 0.000 1.170 96 Y HN 0.514 nan 8.280 nan 0.000 0.447 97 I N 2.618 123.400 120.570 0.353 0.000 2.648 97 I HA 0.863 5.031 4.170 -0.004 0.000 0.304 97 I C -0.008 176.250 176.117 0.236 0.000 1.009 97 I CA -0.604 60.834 61.300 0.229 0.000 1.114 97 I CB 1.904 39.980 38.000 0.127 0.000 1.293 97 I HN 0.621 nan 8.210 nan 0.000 0.449 98 A N 2.897 125.792 122.820 0.125 0.000 2.530 98 A HA 0.569 4.887 4.320 -0.004 0.000 0.288 98 A C 0.282 177.820 177.584 -0.077 0.000 1.172 98 A CA -0.590 51.486 52.037 0.064 0.000 0.733 98 A CB 1.016 20.036 19.000 0.033 0.000 1.320 98 A HN 0.859 nan 8.150 nan 0.000 0.419 99 N N -0.515 118.110 118.700 -0.125 0.000 2.710 99 N HA -0.220 4.517 4.740 -0.004 0.000 0.249 99 N C 1.028 176.451 175.510 -0.144 0.000 1.059 99 N CA 1.031 53.992 53.050 -0.147 0.000 0.720 99 N CB -0.646 37.726 38.487 -0.191 0.000 0.983 99 N HN 0.834 nan 8.380 nan 0.000 0.544 100 M N -1.292 118.178 119.600 -0.217 0.000 2.175 100 M HA -0.091 4.387 4.480 -0.004 0.000 0.264 100 M C 0.030 176.163 176.300 -0.278 0.000 1.063 100 M CA 1.429 56.586 55.300 -0.238 0.000 1.119 100 M CB -0.354 32.076 32.600 -0.283 0.000 1.377 100 M HN 0.190 nan 8.290 nan 0.000 0.415 101 H N 1.271 120.295 119.070 -0.077 0.000 2.911 101 H HA 0.366 4.919 4.556 -0.005 0.000 0.273 101 H C 1.386 176.708 175.328 -0.010 0.000 1.157 101 H CA 0.015 56.060 56.048 -0.005 0.000 1.402 101 H CB 0.939 30.728 29.762 0.046 0.000 1.463 101 H HN 0.447 nan 8.280 nan 0.000 0.475 102 G N 2.570 111.436 108.800 0.110 0.000 2.499 102 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.221 102 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.221 102 G C 0.981 175.951 174.900 0.117 0.000 1.109 102 G CA 1.107 46.275 45.100 0.113 0.000 0.749 102 G HN 0.695 nan 8.290 nan 0.000 0.568 103 D N -0.237 120.235 120.400 0.120 0.000 2.340 103 D HA 0.074 4.712 4.640 -0.004 0.000 0.217 103 D C 0.409 176.739 176.300 0.049 0.000 1.081 103 D CA -0.131 53.941 54.000 0.120 0.000 0.842 103 D CB -0.069 40.835 40.800 0.173 0.000 0.934 103 D HN 0.361 nan 8.370 nan 0.000 0.511 104 E N 0.054 120.267 120.200 0.021 0.000 2.101 104 E HA 0.265 4.612 4.350 -0.004 0.000 0.260 104 E C 0.304 176.843 176.600 -0.103 0.000 0.897 104 E CA -0.241 56.162 56.400 0.005 0.000 0.744 104 E CB 1.327 31.081 29.700 0.090 0.000 1.140 104 E HN 0.224 nan 8.360 nan 0.000 0.419 105 T N -2.065 112.365 114.554 -0.208 0.000 2.969 105 T HA 0.023 4.371 4.350 -0.004 0.000 0.250 105 T C 1.723 176.370 174.700 -0.089 0.000 1.021 105 T CA 0.011 61.917 62.100 -0.323 0.000 1.003 105 T CB 0.078 68.382 68.868 -0.940 0.000 1.040 105 T HN 0.176 nan 8.240 nan 0.000 0.492 106 V N 2.405 122.329 119.914 0.016 0.000 2.287 106 V HA -0.041 4.076 4.120 -0.004 0.000 0.248 106 V C 3.063 179.123 176.094 -0.056 0.000 1.053 106 V CA 2.188 64.523 62.300 0.058 0.000 1.027 106 V CB -1.526 30.355 31.823 0.097 0.000 0.646 106 V HN 0.655 nan 8.190 nan 0.000 0.447 107 G N 0.067 108.820 108.800 -0.078 0.000 2.513 107 G HA2 -0.395 3.563 3.960 -0.004 0.000 0.219 107 G HA3 -0.395 3.563 3.960 -0.004 0.000 0.219 107 G C 1.625 176.382 174.900 -0.238 0.000 1.160 107 G CA 1.377 46.351 45.100 -0.209 0.000 0.767 107 G HN 0.503 nan 8.290 nan 0.000 0.571 108 R N -0.502 119.889 120.500 -0.182 0.000 2.136 108 R HA -0.205 4.133 4.340 -0.004 0.000 0.242 108 R C 2.579 178.716 176.300 -0.272 0.000 1.131 108 R CA 2.141 58.107 56.100 -0.225 0.000 0.937 108 R CB -0.394 29.732 30.300 -0.290 0.000 0.863 108 R HN 0.295 nan 8.270 nan 0.000 0.435 109 Q N 0.387 120.009 119.800 -0.296 0.000 2.167 109 Q HA -0.076 4.262 4.340 -0.004 0.000 0.202 109 Q C 2.311 177.910 176.000 -0.669 0.000 0.970 109 Q CA 1.196 56.672 55.803 -0.545 0.000 0.855 109 Q CB -0.135 28.230 28.738 -0.622 0.000 0.911 109 Q HN 0.493 nan 8.270 nan 0.000 0.438 110 L N 0.094 121.100 121.223 -0.362 0.000 2.042 110 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 110 L C 2.367 179.168 176.870 -0.114 0.000 1.076 110 L CA 1.029 55.784 54.840 -0.141 0.000 0.749 110 L CB -0.512 41.464 42.059 -0.138 0.000 0.893 110 L HN 0.226 nan 8.230 nan 0.000 0.432 111 L N -1.224 119.888 121.223 -0.186 0.000 2.093 111 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 111 L C 2.544 179.389 176.870 -0.040 0.000 1.085 111 L CA 0.650 55.458 54.840 -0.053 0.000 0.755 111 L CB -0.448 41.609 42.059 -0.004 0.000 0.904 111 L HN 0.066 nan 8.230 nan 0.000 0.435 112 V N -0.651 119.165 119.914 -0.164 0.000 2.332 112 V HA -0.347 3.771 4.120 -0.004 0.000 0.248 112 V C 2.214 178.172 176.094 -0.226 0.000 1.055 112 V CA 1.909 64.113 62.300 -0.160 0.000 1.038 112 V CB -0.681 30.967 31.823 -0.292 0.000 0.651 112 V HN 0.378 nan 8.190 nan 0.000 0.450 113 Y N -1.569 118.426 120.300 -0.509 0.000 2.181 113 Y HA -0.339 4.209 4.550 -0.003 0.000 0.288 113 Y C 2.602 177.944 175.900 -0.931 0.000 1.146 113 Y CA 1.426 58.802 58.100 -1.208 0.000 1.164 113 Y CB -0.242 37.492 38.460 -1.209 0.000 0.982 113 Y HN 0.281 nan 8.280 nan 0.000 0.515 114 M N 0.660 120.199 119.600 -0.102 0.000 2.086 114 M HA -0.148 4.329 4.480 -0.004 0.000 0.261 114 M C 2.300 178.669 176.300 0.115 0.000 1.067 114 M CA 1.815 57.217 55.300 0.170 0.000 1.116 114 M CB -0.792 31.973 32.600 0.275 0.000 1.348 114 M HN 0.161 nan 8.290 nan 0.000 0.407 115 A N -0.117 122.725 122.820 0.036 0.000 1.859 115 A HA -0.321 3.997 4.320 -0.004 0.000 0.218 115 A C 2.050 179.623 177.584 -0.019 0.000 1.209 115 A CA 2.476 54.514 52.037 0.001 0.000 0.639 115 A CB -1.173 17.841 19.000 0.024 0.000 0.835 115 A HN 0.712 nan 8.150 nan 0.000 0.450 116 Q N -2.104 117.678 119.800 -0.031 0.000 2.014 116 Q HA -0.259 4.078 4.340 -0.004 0.000 0.207 116 Q C 2.098 178.181 176.000 0.138 0.000 0.993 116 Q CA 2.098 57.929 55.803 0.048 0.000 0.850 116 Q CB -0.505 28.299 28.738 0.111 0.000 0.916 116 Q HN 0.795 nan 8.270 nan 0.000 0.417 117 Y N 1.323 121.667 120.300 0.073 0.000 2.069 117 Y HA -0.309 4.239 4.550 -0.004 0.000 0.278 117 Y C 1.924 177.926 175.900 0.170 0.000 1.175 117 Y CA 1.718 59.977 58.100 0.266 0.000 1.134 117 Y CB -0.281 38.374 38.460 0.326 0.000 0.965 117 Y HN 0.039 nan 8.280 nan 0.000 0.498 118 L N -0.782 120.572 121.223 0.220 0.000 1.994 118 L HA -0.273 4.064 4.340 -0.004 0.000 0.208 118 L C 2.536 179.400 176.870 -0.010 0.000 1.071 118 L CA 1.554 56.454 54.840 0.100 0.000 0.745 118 L CB -0.749 41.374 42.059 0.107 0.000 0.892 118 L HN 0.304 nan 8.230 nan 0.000 0.431 119 L N -0.505 120.642 121.223 -0.127 0.000 1.970 119 L HA -0.176 4.162 4.340 -0.004 0.000 0.212 119 L C 2.554 179.324 176.870 -0.166 0.000 1.071 119 L CA 1.620 56.265 54.840 -0.325 0.000 0.751 119 L CB -1.132 40.425 42.059 -0.837 0.000 0.889 119 L HN 0.346 nan 8.230 nan 0.000 0.432 120 G N -1.137 107.589 108.800 -0.123 0.000 2.535 120 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.218 120 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.218 120 G C 1.295 176.168 174.900 -0.044 0.000 1.122 120 G CA 0.718 45.832 45.100 0.024 0.000 0.769 120 G HN 0.394 nan 8.290 nan 0.000 0.549 121 N N -0.816 117.814 118.700 -0.116 0.000 2.297 121 N HA -0.013 4.724 4.740 -0.004 0.000 0.208 121 N C 1.764 177.188 175.510 -0.143 0.000 1.176 121 N CA 0.232 53.169 53.050 -0.188 0.000 0.882 121 N CB -0.076 38.164 38.487 -0.411 0.000 1.134 121 N HN 0.565 nan 8.380 nan 0.000 0.489 122 H N 1.508 120.511 119.070 -0.112 0.000 2.426 122 H HA -0.020 4.534 4.556 -0.004 0.000 0.298 122 H C 0.772 176.081 175.328 -0.031 0.000 1.107 122 H CA 1.223 57.234 56.048 -0.062 0.000 1.298 122 H CB 0.007 29.735 29.762 -0.056 0.000 1.377 122 H HN 0.268 nan 8.280 nan 0.000 0.519 123 E N 0.685 120.430 120.200 -0.759 0.000 2.299 123 E HA -0.041 4.306 4.350 -0.004 0.000 0.193 123 E C 2.402 178.883 176.600 -0.199 0.000 0.998 123 E CA 0.497 56.621 56.400 -0.461 0.000 0.851 123 E CB 0.224 29.651 29.700 -0.455 0.000 0.795 123 E HN 0.716 nan 8.360 nan 0.000 0.492 124 R N 0.066 120.467 120.500 -0.165 0.000 2.128 124 R HA 0.139 4.477 4.340 -0.004 0.000 0.211 124 R C 0.482 176.744 176.300 -0.063 0.000 1.067 124 R CA 0.332 56.375 56.100 -0.094 0.000 1.010 124 R CB -0.000 30.250 30.300 -0.083 0.000 0.922 124 R HN -0.084 nan 8.270 nan 0.000 0.457 125 I N 1.292 121.826 120.570 -0.061 0.000 2.312 125 I HA 0.122 4.290 4.170 -0.004 0.000 0.290 125 I C 1.171 177.285 176.117 -0.004 0.000 1.008 125 I CA -0.013 61.273 61.300 -0.024 0.000 1.226 125 I CB 1.804 39.795 38.000 -0.015 0.000 1.371 125 I HN 0.036 nan 8.210 nan 0.000 0.468 126 S N 3.391 119.091 115.700 0.001 0.000 2.359 126 S HA -0.218 4.250 4.470 -0.004 0.000 0.223 126 S C 1.639 176.251 174.600 0.020 0.000 1.039 126 S CA 1.892 60.096 58.200 0.007 0.000 1.042 126 S CB -0.096 63.105 63.200 0.003 0.000 0.915 126 S HN 0.735 nan 8.310 nan 0.000 0.439 127 D N 1.063 121.479 120.400 0.027 0.000 2.127 127 D HA -0.142 4.495 4.640 -0.004 0.000 0.190 127 D C 1.989 178.320 176.300 0.052 0.000 1.000 127 D CA 1.489 55.511 54.000 0.036 0.000 0.839 127 D CB -0.573 40.257 40.800 0.050 0.000 0.955 127 D HN 0.397 nan 8.370 nan 0.000 0.446 128 L N 0.328 121.594 121.223 0.072 0.000 2.046 128 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 128 L C 2.668 179.596 176.870 0.096 0.000 1.077 128 L CA 1.350 56.248 54.840 0.097 0.000 0.747 128 L CB -0.833 41.284 42.059 0.096 0.000 0.896 128 L HN 0.080 nan 8.230 nan 0.000 0.432 129 G N -1.118 107.735 108.800 0.088 0.000 2.450 129 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.220 129 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.220 129 G C 1.604 176.549 174.900 0.075 0.000 1.130 129 G CA 0.324 45.494 45.100 0.117 0.000 0.760 129 G HN 0.260 nan 8.290 nan 0.000 0.557 130 Q N -0.399 119.425 119.800 0.040 0.000 2.123 130 Q HA 0.056 4.394 4.340 -0.004 0.000 0.196 130 Q C 2.553 178.551 176.000 -0.003 0.000 0.958 130 Q CA 0.537 56.345 55.803 0.007 0.000 0.841 130 Q CB -0.321 28.410 28.738 -0.012 0.000 0.915 130 Q HN 0.400 nan 8.270 nan 0.000 0.455 131 L N 0.501 121.736 121.223 0.020 0.000 1.997 131 L HA -0.204 4.133 4.340 -0.004 0.000 0.216 131 L C 2.279 179.176 176.870 0.044 0.000 1.074 131 L CA 1.821 56.686 54.840 0.041 0.000 0.763 131 L CB -0.969 41.137 42.059 0.077 0.000 0.890 131 L HN 0.020 nan 8.230 nan 0.000 0.434 132 V N -0.123 119.809 119.914 0.029 0.000 2.358 132 V HA -0.236 3.882 4.120 -0.004 0.000 0.246 132 V C 2.330 178.416 176.094 -0.014 0.000 1.047 132 V CA 1.707 63.998 62.300 -0.016 0.000 1.035 132 V CB -0.933 30.842 31.823 -0.081 0.000 0.658 132 V HN 0.492 nan 8.190 nan 0.000 0.452 133 N N 0.965 119.669 118.700 0.007 0.000 2.192 133 N HA -0.141 4.596 4.740 -0.004 0.000 0.188 133 N C 1.874 177.393 175.510 0.016 0.000 1.013 133 N CA 1.875 54.931 53.050 0.010 0.000 0.863 133 N CB -0.248 38.248 38.487 0.016 0.000 0.990 133 N HN 0.671 nan 8.380 nan 0.000 0.430 134 S N -2.613 113.102 115.700 0.025 0.000 2.523 134 S HA 0.210 4.677 4.470 -0.004 0.000 0.217 134 S C 0.285 174.987 174.600 0.171 0.000 0.996 134 S CA -0.364 57.873 58.200 0.062 0.000 0.921 134 S CB 0.431 63.596 63.200 -0.057 0.000 0.829 134 S HN 0.007 nan 8.310 nan 0.000 0.495 135 T N 1.806 116.425 114.554 0.108 0.000 2.881 135 T HA 0.468 4.816 4.350 -0.004 0.000 0.290 135 T C -1.808 172.891 174.700 -0.003 0.000 1.000 135 T CA -0.601 61.539 62.100 0.068 0.000 0.978 135 T CB 1.770 70.695 68.868 0.094 0.000 0.997 135 T HN -0.017 nan 8.240 nan 0.000 0.443 136 D N 2.074 122.459 120.400 -0.026 0.000 2.316 136 D HA 0.463 5.100 4.640 -0.004 0.000 0.245 136 D C -0.558 175.761 176.300 0.031 0.000 1.171 136 D CA -0.099 53.895 54.000 -0.010 0.000 0.856 136 D CB 0.377 41.203 40.800 0.042 0.000 1.090 136 D HN 0.386 nan 8.370 nan 0.000 0.476 137 I N 3.573 124.104 120.570 -0.066 0.000 2.406 137 I HA 0.299 4.467 4.170 -0.004 0.000 0.290 137 I C -0.925 175.139 176.117 -0.090 0.000 0.999 137 I CA -0.943 60.345 61.300 -0.021 0.000 1.124 137 I CB 1.159 39.120 38.000 -0.065 0.000 1.289 137 I HN 0.247 nan 8.210 nan 0.000 0.441 138 Y N 6.145 126.492 120.300 0.078 0.000 2.364 138 Y HA 0.624 5.172 4.550 -0.004 0.000 0.340 138 Y C -0.415 175.597 175.900 0.187 0.000 0.975 138 Y CA -0.798 57.414 58.100 0.188 0.000 1.089 138 Y CB 1.681 40.382 38.460 0.403 0.000 1.192 138 Y HN 0.287 nan 8.280 nan 0.000 0.454 139 L N 4.348 125.739 121.223 0.281 0.000 2.343 139 L HA 0.602 4.939 4.340 -0.004 0.000 0.278 139 L C -0.936 176.111 176.870 0.295 0.000 0.996 139 L CA -0.983 54.027 54.840 0.284 0.000 0.831 139 L CB 1.557 43.743 42.059 0.211 0.000 1.232 139 L HN 0.330 nan 8.230 nan 0.000 0.413 140 V N 4.693 124.772 119.914 0.275 0.000 2.250 140 V HA 0.193 4.311 4.120 -0.004 0.000 0.268 140 V C -1.653 174.509 176.094 0.113 0.000 1.043 140 V CA -1.089 61.313 62.300 0.170 0.000 0.814 140 V CB 1.018 32.891 31.823 0.083 0.000 1.072 140 V HN 0.569 nan 8.190 nan 0.000 0.451 141 P HA -0.087 nan 4.420 nan 0.000 0.216 141 P C 0.761 177.991 177.300 -0.117 0.000 1.150 141 P CA 1.398 64.475 63.100 -0.039 0.000 0.837 141 P CB 0.306 31.939 31.700 -0.111 0.000 0.786 142 T N -2.173 112.302 114.554 -0.132 0.000 2.893 142 T HA 0.526 4.873 4.350 -0.004 0.000 0.293 142 T C -0.081 174.555 174.700 -0.108 0.000 1.027 142 T CA -0.652 61.357 62.100 -0.152 0.000 0.988 142 T CB 0.733 69.468 68.868 -0.222 0.000 1.043 142 T HN -0.197 nan 8.240 nan 0.000 0.461 143 M N 3.517 123.060 119.600 -0.095 0.000 2.300 143 M HA 0.435 4.912 4.480 -0.004 0.000 0.313 143 M C -0.161 176.094 176.300 -0.074 0.000 0.988 143 M CA 0.127 55.380 55.300 -0.078 0.000 1.012 143 M CB 0.333 32.902 32.600 -0.052 0.000 1.586 143 M HN 0.499 nan 8.290 nan 0.000 0.562 144 N N 0.510 119.169 118.700 -0.068 0.000 2.716 144 N HA 0.297 5.035 4.740 -0.004 0.000 0.245 144 N C -2.578 172.939 175.510 0.012 0.000 1.495 144 N CA -1.432 51.598 53.050 -0.034 0.000 0.759 144 N CB 0.955 39.424 38.487 -0.031 0.000 1.261 144 N HN -0.061 nan 8.380 nan 0.000 0.515 145 P HA -0.009 nan 4.420 nan 0.000 0.218 145 P C 0.444 177.805 177.300 0.103 0.000 1.149 145 P CA 1.055 64.191 63.100 0.060 0.000 0.817 145 P CB 0.539 32.247 31.700 0.013 0.000 0.785 146 D N -0.729 119.701 120.400 0.051 0.000 2.123 146 D HA -0.048 4.590 4.640 -0.004 0.000 0.200 146 D C 2.310 178.637 176.300 0.044 0.000 0.976 146 D CA 1.537 55.560 54.000 0.038 0.000 0.831 146 D CB -1.175 39.634 40.800 0.015 0.000 0.974 146 D HN 0.111 nan 8.370 nan 0.000 0.469 147 G N -0.219 108.614 108.800 0.055 0.000 2.418 147 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.217 147 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.217 147 G C 1.575 176.531 174.900 0.094 0.000 1.158 147 G CA 0.704 45.845 45.100 0.067 0.000 0.771 147 G HN 0.253 nan 8.290 nan 0.000 0.545 148 Y N 2.091 122.382 120.300 -0.014 0.000 2.049 148 Y HA -0.084 4.463 4.550 -0.005 0.000 0.277 148 Y C 2.976 178.888 175.900 0.020 0.000 1.143 148 Y CA 1.669 59.757 58.100 -0.020 0.000 1.115 148 Y CB -0.827 37.595 38.460 -0.063 0.000 0.975 148 Y HN 0.249 nan 8.280 nan 0.000 0.487 149 A N 0.187 122.943 122.820 -0.107 0.000 2.009 149 A HA -0.241 4.076 4.320 -0.004 0.000 0.222 149 A C 2.191 179.684 177.584 -0.152 0.000 1.175 149 A CA 2.293 54.227 52.037 -0.172 0.000 0.651 149 A CB -1.307 17.676 19.000 -0.027 0.000 0.815 149 A HN 0.601 nan 8.150 nan 0.000 0.459 150 L N -0.508 120.665 121.223 -0.083 0.000 2.558 150 L HA 0.077 4.415 4.340 -0.004 0.000 0.225 150 L C 0.756 177.593 176.870 -0.055 0.000 1.128 150 L CA -0.216 54.592 54.840 -0.054 0.000 0.868 150 L CB 0.035 42.086 42.059 -0.014 0.000 1.006 150 L HN 0.156 nan 8.230 nan 0.000 0.454 151 S N -0.411 115.250 115.700 -0.064 0.000 2.652 151 S HA 0.237 4.705 4.470 -0.004 0.000 0.270 151 S C -0.148 174.398 174.600 -0.089 0.000 1.243 151 S CA -0.460 57.740 58.200 0.001 0.000 0.999 151 S CB 1.420 64.708 63.200 0.146 0.000 0.973 151 S HN 0.160 nan 8.310 nan 0.000 0.544 152 Q N 1.359 121.076 119.800 -0.138 0.000 2.357 152 Q HA 0.215 4.553 4.340 -0.004 0.000 0.266 152 Q C -0.692 174.839 176.000 -0.781 0.000 1.021 152 Q CA -0.390 55.213 55.803 -0.334 0.000 0.784 152 Q CB 0.857 29.476 28.738 -0.197 0.000 1.243 152 Q HN 0.724 nan 8.270 nan 0.000 0.465 153 E N 2.534 122.021 120.200 -1.187 0.000 2.608 153 E HA 0.012 4.360 4.350 -0.004 0.000 0.259 153 E C 0.499 176.707 176.600 -0.653 0.000 0.951 153 E CA 1.580 57.030 56.400 -1.584 0.000 0.945 153 E CB 0.098 29.373 29.700 -0.707 0.000 0.916 153 E HN 0.946 nan 8.360 nan 0.000 0.477 154 G N 4.012 112.560 108.800 -0.421 0.000 2.307 154 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.210 154 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.210 154 G C 0.050 174.925 174.900 -0.041 0.000 1.005 154 G CA -0.023 45.008 45.100 -0.114 0.000 0.634 154 G HN 0.645 nan 8.290 nan 0.000 0.496 155 N N 0.799 119.456 118.700 -0.071 0.000 2.400 155 N HA 0.343 5.080 4.740 -0.004 0.000 0.267 155 N C 1.321 176.893 175.510 0.103 0.000 1.208 155 N CA -0.007 53.053 53.050 0.016 0.000 0.951 155 N CB 0.576 39.065 38.487 0.004 0.000 1.227 155 N HN 0.318 nan 8.380 nan 0.000 0.488 156 c N 2.113 120.767 118.600 0.089 0.000 2.435 156 c HA -0.047 4.520 4.570 -0.004 0.000 0.279 156 c C 0.876 175.029 174.090 0.106 0.000 1.321 156 c CA 0.736 57.132 56.329 0.111 0.000 1.752 156 c CB -0.915 41.650 42.510 0.092 0.000 1.959 156 c HN 0.707 nan 8.230 nan 0.000 0.500 157 E N 0.144 120.390 120.200 0.077 0.000 2.202 157 E HA 0.365 4.712 4.350 -0.004 0.000 0.272 157 E C -0.029 176.609 176.600 0.063 0.000 0.951 157 E CA -0.027 56.415 56.400 0.070 0.000 0.813 157 E CB 1.028 30.750 29.700 0.036 0.000 1.151 157 E HN 0.133 nan 8.360 nan 0.000 0.398 158 S N 1.484 117.235 115.700 0.085 0.000 2.572 158 S HA 0.136 4.604 4.470 -0.004 0.000 0.267 158 S C 0.227 174.807 174.600 -0.033 0.000 1.361 158 S CA -0.442 57.810 58.200 0.086 0.000 1.009 158 S CB 0.231 63.577 63.200 0.243 0.000 0.888 158 S HN 0.364 nan 8.310 nan 0.000 0.553 159 L N 2.614 123.821 121.223 -0.027 0.000 2.479 159 L HA 0.360 4.698 4.340 -0.004 0.000 0.248 159 L C -1.951 174.815 176.870 -0.173 0.000 1.205 159 L CA -1.991 52.804 54.840 -0.075 0.000 0.817 159 L CB -0.246 41.792 42.059 -0.034 0.000 1.162 159 L HN 0.502 nan 8.230 nan 0.000 0.486 160 P HA 0.054 nan 4.420 nan 0.000 0.267 160 P C -0.421 176.801 177.300 -0.130 0.000 1.200 160 P CA 0.266 63.266 63.100 -0.166 0.000 0.772 160 P CB 0.206 31.847 31.700 -0.099 0.000 0.855 161 N N -0.165 118.456 118.700 -0.132 0.000 2.815 161 N HA -0.278 4.460 4.740 -0.004 0.000 0.247 161 N C -0.509 175.055 175.510 0.089 0.000 1.030 161 N CA 0.480 53.520 53.050 -0.016 0.000 0.881 161 N CB -2.138 36.352 38.487 0.004 0.000 1.134 161 N HN 0.521 nan 8.380 nan 0.000 0.582 162 Y N -2.545 117.753 120.300 -0.004 0.000 3.721 162 Y HA -0.256 4.291 4.550 -0.006 0.000 0.218 162 Y C 0.270 176.179 175.900 0.015 0.000 1.188 162 Y CA 0.324 58.426 58.100 0.003 0.000 1.607 162 Y CB -1.743 36.715 38.460 -0.004 0.000 1.496 162 Y HN 0.057 nan 8.280 nan 0.000 0.626 163 V N 0.297 120.269 119.914 0.097 0.000 2.673 163 V HA 0.227 4.344 4.120 -0.004 0.000 0.303 163 V C 1.458 177.599 176.094 0.078 0.000 1.046 163 V CA 1.827 64.168 62.300 0.070 0.000 1.126 163 V CB 0.842 32.679 31.823 0.025 0.000 0.934 163 V HN 0.856 nan 8.190 nan 0.000 0.487 164 G N 4.088 112.933 108.800 0.074 0.000 2.336 164 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.233 164 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.233 164 G C 1.250 176.220 174.900 0.118 0.000 1.053 164 G CA 0.774 45.922 45.100 0.080 0.000 0.625 164 G HN 0.689 nan 8.290 nan 0.000 0.511 165 R N 1.462 122.054 120.500 0.153 0.000 2.061 165 R HA 0.207 4.544 4.340 -0.004 0.000 0.230 165 R C 1.975 178.393 176.300 0.196 0.000 1.140 165 R CA 1.808 58.027 56.100 0.199 0.000 0.940 165 R CB -0.759 29.656 30.300 0.191 0.000 0.839 165 R HN 0.609 nan 8.270 nan 0.000 0.429 166 G N 0.628 109.514 108.800 0.144 0.000 2.621 166 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.271 166 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.271 166 G C -0.236 174.698 174.900 0.057 0.000 1.236 166 G CA -0.321 44.837 45.100 0.096 0.000 0.958 166 G HN 0.582 nan 8.290 nan 0.000 0.512 167 N N -0.996 117.719 118.700 0.024 0.000 2.271 167 N HA 0.267 5.004 4.740 -0.004 0.000 0.276 167 N C 1.513 177.031 175.510 0.013 0.000 1.292 167 N CA 0.442 53.497 53.050 0.009 0.000 0.934 167 N CB -0.311 38.166 38.487 -0.017 0.000 1.037 167 N HN 0.477 nan 8.380 nan 0.000 0.483 168 A N -1.562 121.260 122.820 0.003 0.000 2.067 168 A HA 0.297 4.614 4.320 -0.004 0.000 0.217 168 A C 1.904 179.489 177.584 0.002 0.000 1.156 168 A CA 1.320 53.359 52.037 0.004 0.000 0.683 168 A CB -1.044 17.956 19.000 -0.000 0.000 0.808 168 A HN 0.815 nan 8.150 nan 0.000 0.455 169 A N -1.069 121.750 122.820 -0.003 0.000 2.278 169 A HA 0.296 4.614 4.320 -0.004 0.000 0.212 169 A C 0.705 178.291 177.584 0.003 0.000 1.213 169 A CA 0.458 52.492 52.037 -0.004 0.000 0.840 169 A CB -0.761 18.230 19.000 -0.014 0.000 0.866 169 A HN 0.602 nan 8.150 nan 0.000 0.489 170 N N -1.476 117.232 118.700 0.013 0.000 2.747 170 N HA -0.185 4.553 4.740 -0.004 0.000 0.249 170 N C -0.329 175.195 175.510 0.023 0.000 1.107 170 N CA 0.848 53.914 53.050 0.027 0.000 0.707 170 N CB -1.362 37.142 38.487 0.028 0.000 1.054 170 N HN 0.806 nan 8.380 nan 0.000 0.555 171 I N -2.645 117.932 120.570 0.012 0.000 2.412 171 I HA 0.424 4.592 4.170 -0.004 0.000 0.296 171 I C -0.058 176.070 176.117 0.018 0.000 0.987 171 I CA -0.780 60.524 61.300 0.006 0.000 1.180 171 I CB 1.302 39.293 38.000 -0.015 0.000 1.340 171 I HN -0.088 nan 8.210 nan 0.000 0.455 172 D N 6.026 126.446 120.400 0.033 0.000 2.342 172 D HA 0.115 4.752 4.640 -0.004 0.000 0.260 172 D C 1.016 177.345 176.300 0.048 0.000 1.278 172 D CA 0.221 54.266 54.000 0.074 0.000 0.910 172 D CB 0.770 41.624 40.800 0.090 0.000 1.079 172 D HN 0.758 nan 8.370 nan 0.000 0.496 173 L N 3.504 124.730 121.223 0.005 0.000 2.261 173 L HA -0.179 4.158 4.340 -0.004 0.000 0.216 173 L C 1.676 178.619 176.870 0.122 0.000 1.114 173 L CA 0.621 55.467 54.840 0.009 0.000 0.777 173 L CB -0.323 41.719 42.059 -0.028 0.000 0.910 173 L HN 0.297 nan 8.230 nan 0.000 0.440 174 N N 0.003 118.743 118.700 0.067 0.000 2.362 174 N HA -0.024 4.714 4.740 -0.004 0.000 0.204 174 N C 0.993 176.579 175.510 0.125 0.000 1.166 174 N CA 0.265 53.382 53.050 0.112 0.000 0.831 174 N CB 0.233 38.803 38.487 0.138 0.000 1.008 174 N HN 0.146 nan 8.380 nan 0.000 0.472 175 R N -1.322 119.249 120.500 0.118 0.000 2.531 175 R HA 0.163 4.501 4.340 -0.004 0.000 0.316 175 R C 0.083 176.427 176.300 0.073 0.000 0.955 175 R CA -0.042 56.108 56.100 0.083 0.000 1.120 175 R CB 0.362 30.688 30.300 0.044 0.000 1.361 175 R HN 0.074 nan 8.270 nan 0.000 0.534 176 D N -0.227 120.221 120.400 0.081 0.000 2.360 176 D HA 0.103 4.740 4.640 -0.004 0.000 0.210 176 D C -0.174 176.024 176.300 -0.170 0.000 1.047 176 D CA 0.039 54.000 54.000 -0.065 0.000 0.854 176 D CB 0.259 40.961 40.800 -0.163 0.000 0.936 176 D HN -0.125 nan 8.370 nan 0.000 0.514 177 F N 0.784 120.640 119.950 -0.157 0.000 2.380 177 F HA 0.351 4.877 4.527 -0.001 0.000 0.325 177 F C -1.637 174.066 175.800 -0.160 0.000 1.136 177 F CA -2.355 55.482 58.000 -0.272 0.000 1.171 177 F CB 0.169 38.959 39.000 -0.349 0.000 1.230 177 F HN -0.201 nan 8.300 nan 0.000 0.554 178 P HA 0.002 nan 4.420 nan 0.000 0.268 178 P C -1.067 176.340 177.300 0.177 0.000 1.204 178 P CA 0.060 63.161 63.100 0.003 0.000 0.768 178 P CB 0.444 32.035 31.700 -0.181 0.000 0.842 179 D N 1.462 121.990 120.400 0.214 0.000 2.225 179 D HA 0.094 4.732 4.640 -0.004 0.000 0.248 179 D C 1.460 177.996 176.300 0.394 0.000 1.096 179 D CA -0.552 53.616 54.000 0.280 0.000 0.863 179 D CB 0.916 41.821 40.800 0.176 0.000 1.156 179 D HN 0.241 nan 8.370 nan 0.000 0.450 180 R N 3.197 123.939 120.500 0.403 0.000 2.127 180 R HA -0.108 4.229 4.340 -0.004 0.000 0.238 180 R C 0.976 177.322 176.300 0.077 0.000 1.134 180 R CA 1.100 57.315 56.100 0.191 0.000 0.975 180 R CB -0.601 29.700 30.300 0.001 0.000 0.865 180 R HN 0.441 nan 8.270 nan 0.000 0.447 181 L N 1.399 122.660 121.223 0.064 0.000 2.715 181 L HA 0.227 4.565 4.340 -0.004 0.000 0.238 181 L C -0.332 176.590 176.870 0.086 0.000 1.212 181 L CA -0.420 54.443 54.840 0.037 0.000 1.017 181 L CB -0.917 41.144 42.059 0.003 0.000 1.269 181 L HN 0.192 nan 8.230 nan 0.000 0.452 182 E N 0.655 120.927 120.200 0.119 0.000 9.216 182 E HA -0.264 4.084 4.350 -0.004 0.000 0.459 182 E C -0.301 176.349 176.600 0.083 0.000 1.406 182 E CA 0.979 57.443 56.400 0.106 0.000 2.442 182 E CB 0.005 29.750 29.700 0.076 0.000 1.033 182 E HN 0.406 nan 8.360 nan 0.000 0.376 190 R N 1.784 122.341 120.500 0.094 0.000 2.242 190 R HA 0.826 5.164 4.340 -0.004 0.000 0.334 190 R C -0.235 176.082 176.300 0.029 0.000 1.071 190 R CA 0.643 56.780 56.100 0.061 0.000 0.922 190 R CB 1.331 31.685 30.300 0.090 0.000 1.023 190 R HN 0.350 nan 8.270 nan 0.000 0.458 191 A N 2.231 125.052 122.820 0.000 0.000 3.659 191 A HA 0.339 4.657 4.320 -0.004 0.000 0.161 191 A C -0.594 176.969 177.584 -0.036 0.000 0.887 191 A CA -0.292 51.737 52.037 -0.012 0.000 1.478 191 A CB 0.384 19.387 19.000 0.006 0.000 2.236 191 A HN 0.656 nan 8.150 nan 0.000 0.915 192 Q N -1.414 118.371 119.800 -0.024 0.000 1.308 192 Q HA -0.160 4.177 4.340 -0.004 0.000 0.337 192 Q C -0.193 175.779 176.000 -0.046 0.000 0.978 192 Q CA 1.384 57.169 55.803 -0.031 0.000 0.716 192 Q CB -1.704 27.015 28.738 -0.032 0.000 4.272 192 Q HN 0.989 nan 8.270 nan 0.000 0.541 193 S N 1.430 117.096 115.700 -0.056 0.000 2.259 193 S HA 0.317 4.785 4.470 -0.004 0.000 0.181 193 S C -0.503 174.043 174.600 -0.090 0.000 1.589 193 S CA -0.529 57.632 58.200 -0.065 0.000 1.234 193 S CB 0.391 63.563 63.200 -0.047 0.000 1.119 193 S HN 0.220 nan 8.310 nan 0.000 0.458 194 R N 1.113 121.536 120.500 -0.129 0.000 2.580 194 R HA 0.380 4.717 4.340 -0.004 0.000 0.267 194 R C 0.321 176.526 176.300 -0.158 0.000 1.125 194 R CA -0.808 55.186 56.100 -0.177 0.000 1.188 194 R CB 0.114 30.245 30.300 -0.282 0.000 1.155 194 R HN 0.433 nan 8.270 nan 0.000 0.586 195 Q N 1.070 120.765 119.800 -0.175 0.000 2.428 195 Q HA 0.008 4.346 4.340 -0.004 0.000 0.276 195 Q C -1.499 174.408 176.000 -0.155 0.000 1.059 195 Q CA -1.147 54.569 55.803 -0.145 0.000 0.923 195 Q CB -0.200 28.454 28.738 -0.140 0.000 1.283 195 Q HN 0.279 nan 8.270 nan 0.000 0.447 196 P HA -0.185 nan 4.420 nan 0.000 0.216 196 P C 0.552 177.774 177.300 -0.129 0.000 1.150 196 P CA 1.483 64.523 63.100 -0.100 0.000 0.843 196 P CB 0.391 32.050 31.700 -0.069 0.000 0.787 197 E N -1.268 118.850 120.200 -0.135 0.000 2.072 197 E HA -0.093 4.255 4.350 -0.004 0.000 0.190 197 E C 2.020 178.511 176.600 -0.182 0.000 0.982 197 E CA 1.483 57.801 56.400 -0.137 0.000 0.803 197 E CB -1.267 28.370 29.700 -0.104 0.000 0.755 197 E HN 0.209 nan 8.360 nan 0.000 0.453 198 T N 0.850 115.224 114.554 -0.301 0.000 2.643 198 T HA -0.204 4.144 4.350 -0.004 0.000 0.264 198 T C 2.052 176.455 174.700 -0.495 0.000 1.045 198 T CA 1.499 63.223 62.100 -0.628 0.000 1.155 198 T CB -0.582 67.782 68.868 -0.841 0.000 0.863 198 T HN 0.279 nan 8.240 nan 0.000 0.420 199 A N 1.692 124.306 122.820 -0.343 0.000 1.917 199 A HA -0.001 4.316 4.320 -0.004 0.000 0.219 199 A C 2.668 180.176 177.584 -0.127 0.000 1.182 199 A CA 2.188 54.092 52.037 -0.222 0.000 0.633 199 A CB -1.270 17.638 19.000 -0.153 0.000 0.819 199 A HN 0.545 nan 8.150 nan 0.000 0.448 200 A N -0.797 121.949 122.820 -0.122 0.000 1.883 200 A HA -0.064 4.253 4.320 -0.004 0.000 0.217 200 A C 2.119 179.704 177.584 0.002 0.000 1.186 200 A CA 1.825 53.807 52.037 -0.090 0.000 0.624 200 A CB -0.589 18.312 19.000 -0.166 0.000 0.822 200 A HN 0.439 nan 8.150 nan 0.000 0.444 201 L N -0.813 120.425 121.223 0.025 0.000 2.072 201 L HA -0.092 4.246 4.340 -0.004 0.000 0.205 201 L C 2.555 179.586 176.870 0.269 0.000 1.079 201 L CA 1.112 56.079 54.840 0.212 0.000 0.752 201 L CB -0.482 41.744 42.059 0.278 0.000 0.906 201 L HN 0.203 nan 8.230 nan 0.000 0.436 202 V N 0.098 120.069 119.914 0.096 0.000 2.252 202 V HA -0.374 3.743 4.120 -0.004 0.000 0.249 202 V C 2.343 178.573 176.094 0.226 0.000 1.056 202 V CA 2.117 64.465 62.300 0.080 0.000 1.022 202 V CB -0.688 31.025 31.823 -0.184 0.000 0.641 202 V HN 0.497 nan 8.190 nan 0.000 0.445 203 N N -1.155 117.639 118.700 0.158 0.000 2.061 203 N HA -0.240 4.498 4.740 -0.004 0.000 0.193 203 N C 1.338 177.014 175.510 0.277 0.000 1.030 203 N CA 1.872 55.032 53.050 0.183 0.000 0.856 203 N CB -0.508 38.058 38.487 0.133 0.000 1.023 203 N HN 0.674 nan 8.380 nan 0.000 0.424 204 W N 1.717 123.069 121.300 0.087 0.000 2.333 204 W HA 0.007 4.665 4.660 -0.004 0.000 0.316 204 W C 2.022 178.666 176.519 0.208 0.000 1.215 204 W CA 0.964 58.375 57.345 0.110 0.000 1.278 204 W CB -0.773 28.721 29.460 0.056 0.000 1.154 204 W HN 0.019 nan 8.180 nan 0.000 0.486 205 I N 0.623 121.344 120.570 0.253 0.000 2.264 205 I HA -0.295 3.873 4.170 -0.004 0.000 0.248 205 I C 2.042 178.270 176.117 0.185 0.000 1.111 205 I CA 1.806 63.194 61.300 0.146 0.000 1.382 205 I CB -0.858 37.330 38.000 0.315 0.000 1.060 205 I HN -0.029 nan 8.210 nan 0.000 0.418 206 V N -2.617 117.415 119.914 0.198 0.000 3.649 206 V HA 0.080 4.198 4.120 -0.004 0.000 0.275 206 V C 2.043 178.179 176.094 0.071 0.000 1.281 206 V CA 0.897 63.277 62.300 0.133 0.000 1.143 206 V CB -0.311 31.611 31.823 0.164 0.000 0.892 206 V HN 0.440 nan 8.190 nan 0.000 0.441 207 S N -0.445 115.289 115.700 0.057 0.000 2.501 207 S HA 0.259 4.727 4.470 -0.004 0.000 0.220 207 S C 0.648 175.182 174.600 -0.110 0.000 0.997 207 S CA -0.056 58.157 58.200 0.022 0.000 0.919 207 S CB -0.160 63.104 63.200 0.107 0.000 0.778 207 S HN 0.729 nan 8.310 nan 0.000 0.523 208 K N 1.325 121.570 120.400 -0.258 0.000 2.502 208 K HA 0.380 4.698 4.320 -0.004 0.000 0.257 208 K C -3.103 173.183 176.600 -0.523 0.000 0.938 208 K CA -2.150 53.822 56.287 -0.525 0.000 0.819 208 K CB 2.115 33.985 32.500 -1.049 0.000 1.333 208 K HN -0.161 nan 8.250 nan 0.000 0.434 209 P HA 0.005 nan 4.420 nan 0.000 0.246 209 P C -0.698 176.370 177.300 -0.387 0.000 1.675 209 P CA -0.024 62.934 63.100 -0.237 0.000 0.908 209 P CB -0.621 31.067 31.700 -0.021 0.000 1.890 210 F N -0.075 119.694 119.950 -0.302 0.000 2.623 210 F HA -0.097 4.428 4.527 -0.004 0.000 0.383 210 F C 2.084 177.696 175.800 -0.313 0.000 1.077 210 F CA 0.086 57.869 58.000 -0.362 0.000 1.268 210 F CB 0.568 39.352 39.000 -0.360 0.000 1.053 210 F HN -0.090 nan 8.300 nan 0.000 0.571 211 V N 3.454 123.228 119.914 -0.234 0.000 2.672 211 V HA 0.082 4.199 4.120 -0.004 0.000 0.242 211 V C -0.128 175.834 176.094 -0.220 0.000 1.059 211 V CA 0.590 62.691 62.300 -0.332 0.000 1.081 211 V CB 0.276 31.723 31.823 -0.628 0.000 0.752 211 V HN 0.548 nan 8.190 nan 0.000 0.472 212 L N -0.893 120.239 121.223 -0.151 0.000 2.466 212 L HA 0.787 5.125 4.340 -0.004 0.000 0.258 212 L C -0.917 175.926 176.870 -0.045 0.000 0.973 212 L CA 0.103 54.893 54.840 -0.084 0.000 0.826 212 L CB 2.199 44.172 42.059 -0.143 0.000 1.372 212 L HN 0.008 nan 8.230 nan 0.000 0.409 213 S N 2.666 118.382 115.700 0.027 0.000 2.588 213 S HA 0.990 5.458 4.470 -0.004 0.000 0.269 213 S C -1.918 172.743 174.600 0.101 0.000 1.157 213 S CA 0.131 58.349 58.200 0.030 0.000 0.824 213 S CB 1.566 64.730 63.200 -0.061 0.000 1.126 213 S HN 1.621 nan 8.310 nan 0.000 0.464 214 A N 2.355 125.255 122.820 0.133 0.000 2.517 214 A HA 0.735 5.053 4.320 -0.004 0.000 0.297 214 A C -1.160 176.205 177.584 -0.364 0.000 1.050 214 A CA -0.793 51.155 52.037 -0.148 0.000 0.694 214 A CB 1.059 19.906 19.000 -0.256 0.000 1.277 214 A HN 1.109 nan 8.150 nan 0.000 0.400 215 N N 0.163 118.585 118.700 -0.463 0.000 2.284 215 N HA 0.772 5.510 4.740 -0.004 0.000 0.300 215 N C -1.362 173.875 175.510 -0.456 0.000 1.047 215 N CA -0.573 52.252 53.050 -0.376 0.000 0.821 215 N CB 1.395 39.814 38.487 -0.114 0.000 1.337 215 N HN 0.287 nan 8.380 nan 0.000 0.482 216 F N 0.890 120.783 119.950 -0.094 0.000 2.443 216 F HA 0.459 4.984 4.527 -0.005 0.000 0.335 216 F C 0.832 176.533 175.800 -0.164 0.000 1.104 216 F CA -0.405 57.543 58.000 -0.087 0.000 1.013 216 F CB 1.254 40.177 39.000 -0.129 0.000 1.136 216 F HN 0.370 nan 8.300 nan 0.000 0.470 217 H N 0.199 119.352 119.070 0.139 0.000 2.906 217 H HA 0.762 5.316 4.556 -0.004 0.000 0.337 217 H C -0.359 175.044 175.328 0.126 0.000 1.257 217 H CA -1.140 54.988 56.048 0.133 0.000 1.192 217 H CB 2.177 32.010 29.762 0.119 0.000 1.912 217 H HN 0.775 nan 8.280 nan 0.000 0.573 218 G N -2.100 106.853 108.800 0.255 0.000 2.642 218 G HA2 0.464 4.421 3.960 -0.004 0.000 0.293 218 G HA3 0.464 4.421 3.960 -0.004 0.000 0.293 218 G C 0.212 175.229 174.900 0.196 0.000 1.341 218 G CA -0.257 44.958 45.100 0.190 0.000 0.916 218 G HN 0.824 nan 8.290 nan 0.000 0.474 219 G N -1.679 107.232 108.800 0.186 0.000 2.296 219 G HA2 0.426 4.384 3.960 -0.004 0.000 0.188 219 G HA3 0.426 4.384 3.960 -0.004 0.000 0.188 219 G C 0.297 175.333 174.900 0.225 0.000 1.000 219 G CA 0.979 46.197 45.100 0.196 0.000 0.672 219 G HN 2.267 nan 8.290 nan 0.000 0.483 220 A N -1.130 121.821 122.820 0.218 0.000 2.610 220 A HA 0.792 5.109 4.320 -0.004 0.000 0.291 220 A C -1.247 176.394 177.584 0.094 0.000 1.086 220 A CA 0.059 52.203 52.037 0.180 0.000 0.677 220 A CB 1.428 20.572 19.000 0.241 0.000 1.278 220 A HN 1.357 nan 8.150 nan 0.000 0.414 221 V N 0.875 120.815 119.914 0.043 0.000 2.284 221 V HA 0.659 4.776 4.120 -0.004 0.000 0.274 221 V C -0.381 175.647 176.094 -0.109 0.000 1.023 221 V CA -0.386 61.897 62.300 -0.028 0.000 0.808 221 V CB 0.276 32.095 31.823 -0.007 0.000 1.035 221 V HN 1.238 nan 8.190 nan 0.000 0.445 222 V N 3.317 123.104 119.914 -0.213 0.000 3.167 222 V HA 0.839 4.957 4.120 -0.004 0.000 0.293 222 V C -0.904 174.994 176.094 -0.327 0.000 1.379 222 V CA -0.129 61.956 62.300 -0.359 0.000 1.019 222 V CB 2.601 33.918 31.823 -0.844 0.000 1.115 222 V HN 0.936 nan 8.190 nan 0.000 0.442 223 A N 3.287 125.932 122.820 -0.291 0.000 2.280 223 A HA 0.806 5.124 4.320 -0.004 0.000 0.320 223 A C -0.074 177.399 177.584 -0.185 0.000 1.366 223 A CA 0.137 52.044 52.037 -0.215 0.000 0.938 223 A CB 0.847 19.780 19.000 -0.112 0.000 1.157 223 A HN 1.147 nan 8.150 nan 0.000 0.536 224 S N 1.906 117.486 115.700 -0.200 0.000 2.549 224 S HA 0.837 5.304 4.470 -0.004 0.000 0.297 224 S C -0.757 173.762 174.600 -0.134 0.000 1.115 224 S CA -0.417 57.646 58.200 -0.229 0.000 1.059 224 S CB 0.519 63.576 63.200 -0.238 0.000 1.046 224 S HN 0.898 nan 8.310 nan 0.000 0.506 225 Y N 0.848 120.980 120.300 -0.281 0.000 2.644 225 Y HA 0.769 5.316 4.550 -0.004 0.000 0.338 225 Y C -3.213 172.356 175.900 -0.551 0.000 1.119 225 Y CA -3.106 54.746 58.100 -0.413 0.000 1.060 225 Y CB -0.144 38.117 38.460 -0.332 0.000 1.294 225 Y HN 0.360 nan 8.280 nan 0.000 0.472 226 P HA 0.103 nan 4.420 nan 0.000 0.269 226 P C -1.257 175.639 177.300 -0.674 0.000 1.215 226 P CA 0.310 62.936 63.100 -0.791 0.000 0.780 226 P CB 0.338 31.296 31.700 -1.238 0.000 0.898 227 Y N 0.152 120.258 120.300 -0.324 0.000 2.354 227 Y HA 0.144 4.691 4.550 -0.004 0.000 0.322 227 Y C 1.652 177.409 175.900 -0.238 0.000 1.253 227 Y CA 0.231 58.179 58.100 -0.253 0.000 1.272 227 Y CB 0.387 38.759 38.460 -0.147 0.000 1.255 227 Y HN 0.352 nan 8.280 nan 0.000 0.500 228 D N 0.035 120.430 120.400 -0.008 0.000 2.348 228 D HA -0.007 4.631 4.640 -0.004 0.000 0.211 228 D C -0.102 176.165 176.300 -0.055 0.000 0.998 228 D CA 0.789 54.732 54.000 -0.094 0.000 0.873 228 D CB -0.006 40.724 40.800 -0.117 0.000 0.925 228 D HN 0.614 nan 8.370 nan 0.000 0.524 229 N N -0.895 117.793 118.700 -0.020 0.000 3.316 229 N HA 0.394 5.131 4.740 -0.004 0.000 0.300 229 N C -1.096 174.328 175.510 -0.143 0.000 1.567 229 N CA -0.643 52.370 53.050 -0.061 0.000 0.821 229 N CB 1.367 39.837 38.487 -0.029 0.000 1.748 229 N HN -0.149 nan 8.380 nan 0.000 0.603 230 S N -1.959 113.588 115.700 -0.254 0.000 2.588 230 S HA 0.391 4.858 4.470 -0.004 0.000 0.269 230 S C 0.275 174.551 174.600 -0.540 0.000 1.157 230 S CA -0.916 57.096 58.200 -0.313 0.000 0.824 230 S CB 0.528 63.620 63.200 -0.179 0.000 1.126 230 S HN 0.458 nan 8.310 nan 0.000 0.464 231 L N 0.999 121.999 121.223 -0.372 0.000 2.127 231 L HA -0.045 4.292 4.340 -0.004 0.000 0.211 231 L C 2.955 179.692 176.870 -0.222 0.000 1.089 231 L CA 1.783 56.436 54.840 -0.312 0.000 0.757 231 L CB -0.810 41.167 42.059 -0.137 0.000 0.899 231 L HN 0.964 nan 8.230 nan 0.000 0.434 232 A N -1.418 121.305 122.820 -0.162 0.000 1.972 232 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 232 A C 0.750 178.350 177.584 0.027 0.000 1.169 232 A CA 1.010 53.020 52.037 -0.046 0.000 0.635 232 A CB -0.654 18.326 19.000 -0.033 0.000 0.810 232 A HN 0.672 nan 8.150 nan 0.000 0.446 233 H N -0.471 118.591 119.070 -0.014 0.000 2.677 233 H HA -0.114 4.440 4.556 -0.004 0.000 0.321 233 H C -0.608 174.715 175.328 -0.007 0.000 1.171 233 H CA 0.278 56.319 56.048 -0.012 0.000 1.139 233 H CB -1.768 27.986 29.762 -0.012 0.000 1.515 233 H HN 0.522 nan 8.280 nan 0.000 0.423 234 N N 1.042 119.777 118.700 0.057 0.000 2.520 234 N HA -0.009 4.729 4.740 -0.004 0.000 0.273 234 N C 1.512 177.048 175.510 0.043 0.000 1.155 234 N CA 0.208 53.282 53.050 0.041 0.000 0.967 234 N CB 0.994 39.492 38.487 0.018 0.000 1.092 234 N HN 0.632 nan 8.380 nan 0.000 0.457 235 E N 0.983 121.203 120.200 0.034 0.000 2.065 235 E HA -0.209 4.138 4.350 -0.004 0.000 0.201 235 E C 0.282 176.911 176.600 0.048 0.000 1.016 235 E CA 1.324 57.742 56.400 0.031 0.000 0.818 235 E CB 0.230 29.936 29.700 0.010 0.000 0.749 235 E HN 0.768 nan 8.360 nan 0.000 0.453 236 C N -4.784 114.530 119.300 0.024 0.000 3.284 236 C HA 0.413 4.871 4.460 -0.004 0.000 0.348 236 C C 0.392 175.329 174.990 -0.088 0.000 1.448 236 C CA -0.538 58.488 59.018 0.013 0.000 1.223 236 C CB 0.768 28.537 27.740 0.048 0.000 1.588 236 C HN 0.619 nan 8.230 nan 0.000 0.451 237 C N -0.100 119.042 119.300 -0.264 0.000 4.331 237 C HA -0.046 4.412 4.460 -0.004 0.000 0.293 237 C C -0.144 174.631 174.990 -0.357 0.000 1.436 237 C CA 1.443 60.076 59.018 -0.643 0.000 1.993 237 C CB -3.413 24.159 27.740 -0.281 0.000 1.266 237 C HN 1.009 nan 8.230 nan 0.000 0.795 238 E N -0.314 119.833 120.200 -0.090 0.000 2.281 238 E HA 0.334 4.682 4.350 -0.004 0.000 0.266 238 E C -0.329 176.389 176.600 0.197 0.000 0.893 238 E CA -0.322 56.163 56.400 0.142 0.000 0.798 238 E CB 1.053 30.787 29.700 0.056 0.000 1.245 238 E HN 0.477 nan 8.360 nan 0.000 0.410 239 E N 1.470 121.822 120.200 0.254 0.000 2.415 239 E HA 0.023 4.371 4.350 -0.004 0.000 0.260 239 E C -0.557 176.085 176.600 0.071 0.000 1.016 239 E CA 0.218 56.692 56.400 0.123 0.000 0.924 239 E CB 0.960 30.687 29.700 0.046 0.000 0.961 239 E HN 0.109 nan 8.360 nan 0.000 0.459 240 S N 5.417 121.146 115.700 0.050 0.000 2.665 240 S HA 0.247 4.714 4.470 -0.004 0.000 0.230 240 S C -0.093 174.585 174.600 0.130 0.000 1.326 240 S CA -0.646 57.599 58.200 0.076 0.000 1.055 240 S CB -0.255 62.979 63.200 0.056 0.000 1.178 240 S HN 0.361 nan 8.310 nan 0.000 0.489 241 L N 2.338 123.623 121.223 0.103 0.000 2.466 241 L HA 0.406 4.743 4.340 -0.004 0.000 0.257 241 L C 1.017 177.922 176.870 0.058 0.000 1.189 241 L CA -0.435 54.439 54.840 0.057 0.000 0.813 241 L CB 0.851 42.948 42.059 0.063 0.000 1.118 241 L HN 0.332 nan 8.230 nan 0.000 0.471 242 T N 0.953 115.425 114.554 -0.137 0.000 2.929 242 T HA 0.253 4.600 4.350 -0.004 0.000 0.284 242 T C -1.698 173.002 174.700 0.000 0.000 1.014 242 T CA -1.275 60.666 62.100 -0.264 0.000 1.051 242 T CB 1.907 70.311 68.868 -0.773 0.000 1.028 242 T HN 0.378 nan 8.240 nan 0.000 0.485 243 P HA -0.067 nan 4.420 nan 0.000 0.217 243 P C 0.463 177.848 177.300 0.142 0.000 1.148 243 P CA 1.099 64.293 63.100 0.157 0.000 0.828 243 P CB 0.219 32.048 31.700 0.214 0.000 0.783 244 D N -1.118 119.359 120.400 0.128 0.000 2.722 244 D HA 0.001 4.639 4.640 -0.004 0.000 0.239 244 D C 0.789 177.163 176.300 0.124 0.000 1.249 244 D CA 0.089 54.160 54.000 0.118 0.000 0.830 244 D CB -0.093 40.744 40.800 0.062 0.000 1.025 244 D HN 0.101 nan 8.370 nan 0.000 0.486 245 D N 1.179 121.636 120.400 0.094 0.000 2.104 245 D HA -0.151 4.487 4.640 -0.004 0.000 0.194 245 D C 2.008 178.326 176.300 0.029 0.000 0.994 245 D CA 1.229 55.274 54.000 0.076 0.000 0.830 245 D CB 0.436 41.274 40.800 0.062 0.000 0.959 245 D HN 0.115 nan 8.370 nan 0.000 0.452 246 R N -0.201 120.324 120.500 0.042 0.000 2.097 246 R HA -0.146 4.191 4.340 -0.004 0.000 0.236 246 R C 2.470 178.771 176.300 0.002 0.000 1.135 246 R CA 1.537 57.654 56.100 0.028 0.000 0.934 246 R CB -0.878 29.458 30.300 0.061 0.000 0.846 246 R HN 0.123 nan 8.270 nan 0.000 0.431 247 V N 0.651 120.570 119.914 0.007 0.000 2.287 247 V HA -0.254 3.864 4.120 -0.004 0.000 0.248 247 V C 2.083 178.101 176.094 -0.127 0.000 1.053 247 V CA 1.824 64.096 62.300 -0.047 0.000 1.027 247 V CB -0.563 31.243 31.823 -0.028 0.000 0.646 247 V HN 0.168 nan 8.190 nan 0.000 0.447 248 F N 0.432 120.300 119.950 -0.135 0.000 2.171 248 F HA -0.158 4.367 4.527 -0.004 0.000 0.300 248 F C 2.362 177.842 175.800 -0.533 0.000 1.090 248 F CA 1.730 59.551 58.000 -0.297 0.000 1.293 248 F CB -0.463 38.315 39.000 -0.371 0.000 1.013 248 F HN 0.058 nan 8.300 nan 0.000 0.486 249 K N -0.275 119.908 120.400 -0.363 0.000 2.057 249 K HA -0.237 4.080 4.320 -0.004 0.000 0.206 249 K C 2.150 178.719 176.600 -0.052 0.000 1.050 249 K CA 1.443 57.507 56.287 -0.370 0.000 0.935 249 K CB -0.272 32.121 32.500 -0.179 0.000 0.715 249 K HN 0.273 nan 8.250 nan 0.000 0.439 250 Q N 0.508 120.304 119.800 -0.007 0.000 2.061 250 Q HA -0.204 4.134 4.340 -0.004 0.000 0.204 250 Q C 1.866 177.898 176.000 0.052 0.000 0.984 250 Q CA 1.268 57.100 55.803 0.049 0.000 0.846 250 Q CB 0.054 28.803 28.738 0.018 0.000 0.902 250 Q HN 0.094 nan 8.270 nan 0.000 0.421 251 L N 0.652 121.878 121.223 0.004 0.000 1.971 251 L HA -0.195 4.142 4.340 -0.004 0.000 0.215 251 L C 2.529 179.441 176.870 0.069 0.000 1.072 251 L CA 2.269 57.132 54.840 0.038 0.000 0.758 251 L CB -1.766 40.306 42.059 0.022 0.000 0.889 251 L HN 0.376 nan 8.230 nan 0.000 0.433 252 A N -1.539 121.279 122.820 -0.003 0.000 1.917 252 A HA -0.282 4.035 4.320 -0.004 0.000 0.219 252 A C 2.205 179.781 177.584 -0.014 0.000 1.182 252 A CA 2.081 54.101 52.037 -0.029 0.000 0.633 252 A CB -0.972 17.952 19.000 -0.127 0.000 0.819 252 A HN 0.606 nan 8.150 nan 0.000 0.448 253 H N -1.010 118.073 119.070 0.021 0.000 2.389 253 H HA -0.055 4.498 4.556 -0.004 0.000 0.299 253 H C 2.375 177.740 175.328 0.062 0.000 1.081 253 H CA 1.769 57.839 56.048 0.036 0.000 1.345 253 H CB -0.026 29.739 29.762 0.005 0.000 1.393 253 H HN 0.490 nan 8.280 nan 0.000 0.520 254 T N -0.107 114.558 114.554 0.184 0.000 2.665 254 T HA -0.266 4.082 4.350 -0.004 0.000 0.268 254 T C 1.607 176.389 174.700 0.136 0.000 1.035 254 T CA 1.699 63.879 62.100 0.134 0.000 1.151 254 T CB -0.548 68.390 68.868 0.117 0.000 0.862 254 T HN 0.378 nan 8.240 nan 0.000 0.438 255 Y N 1.033 121.377 120.300 0.073 0.000 2.184 255 Y HA -0.057 4.491 4.550 -0.004 0.000 0.290 255 Y C 2.974 178.924 175.900 0.083 0.000 1.129 255 Y CA 1.435 59.581 58.100 0.078 0.000 1.144 255 Y CB -0.508 37.989 38.460 0.063 0.000 0.995 255 Y HN 0.145 nan 8.280 nan 0.000 0.513 256 S N -0.288 115.577 115.700 0.276 0.000 2.355 256 S HA -0.178 4.289 4.470 -0.004 0.000 0.222 256 S C 1.696 176.388 174.600 0.153 0.000 1.031 256 S CA 1.684 60.000 58.200 0.192 0.000 0.993 256 S CB -0.536 62.722 63.200 0.095 0.000 0.859 256 S HN 0.532 nan 8.310 nan 0.000 0.453 257 D N 1.645 122.134 120.400 0.148 0.000 2.190 257 D HA -0.050 4.587 4.640 -0.004 0.000 0.200 257 D C 1.324 177.656 176.300 0.055 0.000 0.992 257 D CA 0.868 54.933 54.000 0.109 0.000 0.854 257 D CB -0.417 40.443 40.800 0.100 0.000 0.936 257 D HN 0.424 nan 8.370 nan 0.000 0.462 258 N N -0.078 118.632 118.700 0.018 0.000 2.314 258 N HA -0.080 4.658 4.740 -0.004 0.000 0.200 258 N C -0.109 175.358 175.510 -0.071 0.000 1.135 258 N CA 0.146 53.164 53.050 -0.053 0.000 0.835 258 N CB 0.421 38.840 38.487 -0.114 0.000 0.989 258 N HN 0.254 nan 8.380 nan 0.000 0.478 259 H N 0.943 119.958 119.070 -0.093 0.000 2.792 259 H HA 0.248 4.802 4.556 -0.004 0.000 0.298 259 H C -1.964 173.357 175.328 -0.012 0.000 1.042 259 H CA -1.823 54.182 56.048 -0.072 0.000 1.300 259 H CB 1.935 31.688 29.762 -0.014 0.000 1.431 259 H HN -0.135 nan 8.280 nan 0.000 0.496 260 P HA -0.141 nan 4.420 nan 0.000 0.218 260 P C 1.117 178.494 177.300 0.128 0.000 1.146 260 P CA 1.345 64.461 63.100 0.027 0.000 0.820 260 P CB 0.452 32.116 31.700 -0.059 0.000 0.778 261 I N -3.019 117.731 120.570 0.301 0.000 3.300 261 I HA 0.058 4.226 4.170 -0.004 0.000 0.279 261 I C 2.319 178.562 176.117 0.211 0.000 1.172 261 I CA 0.311 61.764 61.300 0.256 0.000 1.431 261 I CB -0.256 37.912 38.000 0.279 0.000 1.240 261 I HN -0.152 nan 8.210 nan 0.000 0.453 262 M N 1.044 120.780 119.600 0.228 0.000 2.149 262 M HA -0.232 4.245 4.480 -0.004 0.000 0.261 262 M C 2.357 178.695 176.300 0.063 0.000 1.064 262 M CA 1.715 56.995 55.300 -0.032 0.000 1.102 262 M CB -0.180 32.228 32.600 -0.320 0.000 1.369 262 M HN 0.055 nan 8.290 nan 0.000 0.408 263 R N 0.401 120.975 120.500 0.123 0.000 2.249 263 R HA -0.160 4.178 4.340 -0.004 0.000 0.230 263 R C 1.625 177.979 176.300 0.090 0.000 1.121 263 R CA 1.425 57.591 56.100 0.109 0.000 0.997 263 R CB -0.001 30.365 30.300 0.109 0.000 0.867 263 R HN 0.467 nan 8.270 nan 0.000 0.465 264 K N -1.491 118.959 120.400 0.083 0.000 2.044 264 K HA 0.069 4.387 4.320 -0.004 0.000 0.204 264 K C 1.268 177.904 176.600 0.060 0.000 1.049 264 K CA 1.035 57.361 56.287 0.066 0.000 0.945 264 K CB 0.152 32.689 32.500 0.061 0.000 0.724 264 K HN 0.370 nan 8.250 nan 0.000 0.440 265 G N 1.981 110.821 108.800 0.066 0.000 2.176 265 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.232 265 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.232 265 G C -0.058 174.857 174.900 0.024 0.000 0.986 265 G CA 0.314 45.458 45.100 0.074 0.000 0.643 265 G HN 0.408 nan 8.290 nan 0.000 0.522 266 N N 0.700 119.410 118.700 0.015 0.000 2.480 266 N HA 0.200 4.938 4.740 -0.004 0.000 0.281 266 N C -0.260 175.249 175.510 -0.001 0.000 1.381 266 N CA -0.659 52.381 53.050 -0.017 0.000 0.903 266 N CB -0.209 38.271 38.487 -0.011 0.000 1.274 266 N HN 0.334 nan 8.380 nan 0.000 0.505 267 N N 0.359 119.071 118.700 0.020 0.000 2.495 267 N HA 0.174 4.912 4.740 -0.004 0.000 0.280 267 N C 0.382 175.913 175.510 0.034 0.000 1.168 267 N CA -0.240 52.834 53.050 0.040 0.000 0.978 267 N CB 1.144 39.668 38.487 0.063 0.000 1.191 267 N HN 0.334 nan 8.380 nan 0.000 0.497 268 c N -0.112 118.519 118.600 0.051 0.000 3.860 268 c HA -0.190 4.378 4.570 -0.004 0.000 0.292 268 c C 0.738 174.850 174.090 0.037 0.000 1.445 268 c CA -0.077 56.288 56.329 0.060 0.000 2.040 268 c CB -2.991 39.576 42.510 0.096 0.000 1.314 268 c HN 1.079 nan 8.230 nan 0.000 0.678 269 N N -1.492 117.213 118.700 0.008 0.000 2.863 269 N HA -0.164 4.573 4.740 -0.004 0.000 0.245 269 N C -0.605 174.862 175.510 -0.073 0.000 1.001 269 N CA 1.383 54.423 53.050 -0.017 0.000 0.901 269 N CB -0.510 37.982 38.487 0.008 0.000 1.124 269 N HN 0.801 nan 8.380 nan 0.000 0.582 270 D N 0.197 120.527 120.400 -0.117 0.000 2.229 270 D HA 0.313 4.951 4.640 -0.004 0.000 0.249 270 D C -0.102 175.948 176.300 -0.417 0.000 1.027 270 D CA 0.098 53.896 54.000 -0.337 0.000 0.923 270 D CB 1.700 42.284 40.800 -0.360 0.000 1.174 270 D HN -0.017 nan 8.370 nan 0.000 0.443 271 S N 1.539 116.842 115.700 -0.660 0.000 2.669 271 S HA 0.515 4.983 4.470 -0.004 0.000 0.315 271 S C -1.475 172.728 174.600 -0.662 0.000 1.106 271 S CA -0.683 57.236 58.200 -0.469 0.000 1.107 271 S CB -0.450 62.593 63.200 -0.261 0.000 0.990 271 S HN 0.276 nan 8.310 nan 0.000 0.471 272 F N 3.032 122.919 119.950 -0.105 0.000 2.496 272 F HA 0.360 4.884 4.527 -0.004 0.000 0.341 272 F C 0.688 176.450 175.800 -0.063 0.000 1.134 272 F CA -0.844 57.086 58.000 -0.117 0.000 0.968 272 F CB 1.877 40.760 39.000 -0.194 0.000 1.205 272 F HN 0.493 nan 8.300 nan 0.000 0.436 273 S N 2.691 118.471 115.700 0.133 0.000 2.515 273 S HA 0.358 4.826 4.470 -0.004 0.000 0.285 273 S C 1.173 175.842 174.600 0.115 0.000 1.265 273 S CA 0.911 59.169 58.200 0.096 0.000 1.079 273 S CB 0.169 63.414 63.200 0.076 0.000 0.877 273 S HN 1.207 nan 8.310 nan 0.000 0.493 274 G N 3.465 112.339 108.800 0.125 0.000 2.168 274 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.263 274 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.263 274 G C 1.218 176.172 174.900 0.089 0.000 0.977 274 G CA 0.593 45.794 45.100 0.168 0.000 0.659 274 G HN 2.252 nan 8.290 nan 0.000 0.533 275 G N -0.905 107.939 108.800 0.073 0.000 2.143 275 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.248 275 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.248 275 G C 0.467 175.313 174.900 -0.090 0.000 0.991 275 G CA 1.145 46.264 45.100 0.032 0.000 0.689 275 G HN 2.270 nan 8.290 nan 0.000 0.522 276 I N -3.325 117.178 120.570 -0.111 0.000 3.002 276 I HA 0.987 5.155 4.170 -0.004 0.000 0.310 276 I C -0.350 175.668 176.117 -0.164 0.000 1.087 276 I CA -0.677 60.511 61.300 -0.187 0.000 1.017 276 I CB 2.636 40.494 38.000 -0.237 0.000 1.226 276 I HN 0.178 nan 8.210 nan 0.000 0.443 277 T N 1.626 116.046 114.554 -0.223 0.000 2.840 277 T HA 0.232 4.579 4.350 -0.004 0.000 0.317 277 T C -1.633 172.693 174.700 -0.624 0.000 1.401 277 T CA -0.753 61.177 62.100 -0.283 0.000 1.028 277 T CB 1.700 70.292 68.868 -0.459 0.000 1.317 277 T HN 0.903 nan 8.240 nan 0.000 0.495 278 N N 1.115 119.438 118.700 -0.627 0.000 2.488 278 N HA 0.258 4.995 4.740 -0.004 0.000 0.274 278 N C 1.487 176.763 175.510 -0.391 0.000 1.111 278 N CA 0.404 52.951 53.050 -0.839 0.000 0.974 278 N CB 1.372 39.574 38.487 -0.476 0.000 1.089 278 N HN 0.800 nan 8.380 nan 0.000 0.465 279 G N 3.231 111.774 108.800 -0.428 0.000 2.586 279 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.218 279 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.218 279 G C 1.347 176.133 174.900 -0.190 0.000 1.216 279 G CA 1.319 46.249 45.100 -0.282 0.000 0.786 279 G HN 0.750 nan 8.290 nan 0.000 0.583 280 A N -0.442 122.297 122.820 -0.135 0.000 1.940 280 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 280 A C 2.164 179.758 177.584 0.018 0.000 1.176 280 A CA 2.007 54.009 52.037 -0.058 0.000 0.631 280 A CB -0.848 18.137 19.000 -0.025 0.000 0.814 280 A HN 0.595 nan 8.150 nan 0.000 0.446 281 H N -2.317 116.734 119.070 -0.032 0.000 2.387 281 H HA -0.189 4.365 4.556 -0.004 0.000 0.299 281 H C 1.980 177.412 175.328 0.173 0.000 1.090 281 H CA 2.061 58.135 56.048 0.044 0.000 1.332 281 H CB -0.260 29.508 29.762 0.010 0.000 1.386 281 H HN 0.698 nan 8.280 nan 0.000 0.516 282 W N 1.986 123.283 121.300 -0.006 0.000 2.338 282 W HA -0.160 4.498 4.660 -0.002 0.000 0.325 282 W C -0.046 176.503 176.519 0.050 0.000 1.206 282 W CA 2.155 59.517 57.345 0.029 0.000 1.257 282 W CB -0.650 28.726 29.460 -0.140 0.000 1.184 282 W HN 0.211 nan 8.180 nan 0.000 0.456 283 Y N -2.399 117.922 120.300 0.034 0.000 2.565 283 Y HA 0.448 4.995 4.550 -0.004 0.000 0.330 283 Y C -0.697 175.118 175.900 -0.143 0.000 1.150 283 Y CA -1.889 56.139 58.100 -0.119 0.000 1.055 283 Y CB -0.138 38.177 38.460 -0.242 0.000 1.337 283 Y HN -0.063 nan 8.280 nan 0.000 0.457 284 E N 3.036 123.280 120.200 0.074 0.000 2.366 284 E HA 0.519 4.866 4.350 -0.004 0.000 0.266 284 E C -1.065 175.575 176.600 0.067 0.000 1.051 284 E CA -0.589 55.823 56.400 0.021 0.000 0.884 284 E CB 1.452 31.175 29.700 0.040 0.000 1.006 284 E HN 0.619 nan 8.360 nan 0.000 0.417 285 L N -1.445 119.783 121.223 0.009 0.000 2.469 285 L HA 0.664 5.001 4.340 -0.004 0.000 0.256 285 L C -0.846 176.043 176.870 0.032 0.000 1.006 285 L CA -0.713 54.144 54.840 0.027 0.000 0.832 285 L CB 2.225 44.286 42.059 0.003 0.000 1.421 285 L HN 0.226 nan 8.230 nan 0.000 0.410 286 S N -0.240 115.491 115.700 0.051 0.000 2.542 286 S HA 0.803 5.271 4.470 -0.004 0.000 0.293 286 S C 0.519 175.166 174.600 0.078 0.000 1.089 286 S CA -0.118 58.127 58.200 0.075 0.000 0.961 286 S CB 1.538 64.799 63.200 0.101 0.000 1.062 286 S HN 1.768 nan 8.310 nan 0.000 0.483 287 G N 1.142 110.008 108.800 0.109 0.000 2.136 287 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.242 287 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.242 287 G C 0.406 175.408 174.900 0.169 0.000 0.989 287 G CA -0.236 44.947 45.100 0.139 0.000 0.682 287 G HN 1.113 nan 8.290 nan 0.000 0.522 288 G N -1.121 107.735 108.800 0.093 0.000 2.606 288 G HA2 0.478 4.436 3.960 -0.004 0.000 0.252 288 G HA3 0.478 4.436 3.960 -0.004 0.000 0.252 288 G C 1.023 175.820 174.900 -0.172 0.000 1.206 288 G CA 0.348 45.444 45.100 -0.008 0.000 0.861 288 G HN 0.501 nan 8.290 nan 0.000 0.561 289 M N -0.160 119.158 119.600 -0.471 0.000 2.236 289 M HA -0.026 4.452 4.480 -0.004 0.000 0.266 289 M C 2.520 178.659 176.300 -0.268 0.000 1.070 289 M CA 1.154 55.923 55.300 -0.884 0.000 1.137 289 M CB -0.195 31.780 32.600 -1.041 0.000 1.378 289 M HN 0.834 nan 8.290 nan 0.000 0.426 290 Q N 0.639 120.340 119.800 -0.164 0.000 1.956 290 Q HA -0.280 4.057 4.340 -0.004 0.000 0.208 290 Q C 1.213 177.225 176.000 0.020 0.000 0.998 290 Q CA 2.619 58.375 55.803 -0.079 0.000 0.855 290 Q CB -0.252 28.410 28.738 -0.126 0.000 0.928 290 Q HN 0.465 nan 8.270 nan 0.000 0.418 291 D N -0.260 120.170 120.400 0.050 0.000 2.182 291 D HA -0.144 4.493 4.640 -0.004 0.000 0.201 291 D C 1.519 178.002 176.300 0.306 0.000 0.986 291 D CA 0.800 54.906 54.000 0.177 0.000 0.847 291 D CB -0.392 40.542 40.800 0.224 0.000 0.942 291 D HN 0.324 nan 8.370 nan 0.000 0.467 292 F N 1.646 121.686 119.950 0.150 0.000 2.126 292 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 292 F C 1.904 177.881 175.800 0.295 0.000 1.096 292 F CA 1.275 59.429 58.000 0.256 0.000 1.255 292 F CB -0.167 38.858 39.000 0.041 0.000 0.997 292 F HN -0.102 nan 8.300 nan 0.000 0.479 293 N N -0.464 118.360 118.700 0.207 0.000 2.043 293 N HA -0.288 4.450 4.740 -0.004 0.000 0.193 293 N C 1.881 177.462 175.510 0.120 0.000 1.037 293 N CA 1.966 55.089 53.050 0.122 0.000 0.851 293 N CB -0.862 37.718 38.487 0.154 0.000 1.027 293 N HN 0.417 nan 8.380 nan 0.000 0.422 294 Y N 1.365 121.683 120.300 0.030 0.000 2.242 294 Y HA -0.008 4.540 4.550 -0.004 0.000 0.291 294 Y C 2.262 178.135 175.900 -0.044 0.000 1.137 294 Y CA 1.263 59.355 58.100 -0.013 0.000 1.181 294 Y CB -0.343 38.064 38.460 -0.088 0.000 0.989 294 Y HN 0.045 nan 8.280 nan 0.000 0.527 295 A N -1.735 121.056 122.820 -0.049 0.000 2.072 295 A HA 0.054 4.372 4.320 -0.004 0.000 0.216 295 A C 1.235 178.442 177.584 -0.627 0.000 1.156 295 A CA 0.971 52.817 52.037 -0.319 0.000 0.701 295 A CB -0.712 18.164 19.000 -0.207 0.000 0.816 295 A HN 0.438 nan 8.150 nan 0.000 0.458 296 F N -0.645 119.091 119.950 -0.356 0.000 2.746 296 F HA 0.245 4.770 4.527 -0.002 0.000 0.320 296 F C 1.036 176.655 175.800 -0.302 0.000 1.097 296 F CA 0.449 58.206 58.000 -0.406 0.000 1.195 296 F CB 0.538 39.071 39.000 -0.779 0.000 1.056 296 F HN 0.226 nan 8.300 nan 0.000 0.562 297 S N -1.407 114.233 115.700 -0.101 0.000 2.819 297 S HA 0.342 4.809 4.470 -0.004 0.000 0.299 297 S C 0.242 174.843 174.600 0.001 0.000 1.192 297 S CA -0.720 57.462 58.200 -0.029 0.000 0.847 297 S CB 0.955 64.168 63.200 0.021 0.000 1.224 297 S HN -0.091 nan 8.310 nan 0.000 0.537 298 N N -0.069 118.669 118.700 0.065 0.000 2.457 298 N HA 0.083 4.820 4.740 -0.004 0.000 0.180 298 N C 0.576 176.277 175.510 0.319 0.000 1.050 298 N CA 0.349 53.488 53.050 0.148 0.000 0.906 298 N CB -0.798 37.755 38.487 0.110 0.000 0.968 298 N HN 0.596 nan 8.380 nan 0.000 0.445 299 C N 1.211 120.663 119.300 0.254 0.000 2.642 299 C HA 0.118 4.576 4.460 -0.004 0.000 0.420 299 C C 0.253 175.603 174.990 0.600 0.000 1.349 299 C CA -0.333 58.871 59.018 0.309 0.000 1.821 299 C CB -1.476 26.366 27.740 0.170 0.000 2.637 299 C HN 0.266 nan 8.230 nan 0.000 0.605 300 F N 4.432 124.437 119.950 0.092 0.000 2.291 300 F HA 0.289 4.814 4.527 -0.004 0.000 0.368 300 F C 0.430 176.323 175.800 0.155 0.000 1.085 300 F CA -0.394 57.676 58.000 0.117 0.000 1.165 300 F CB 0.412 39.243 39.000 -0.281 0.000 1.429 300 F HN 0.657 nan 8.300 nan 0.000 0.503 301 E N 4.766 125.181 120.200 0.359 0.000 2.197 301 E HA 0.475 4.822 4.350 -0.004 0.000 0.281 301 E C -1.143 175.555 176.600 0.163 0.000 0.995 301 E CA -0.531 55.979 56.400 0.183 0.000 0.808 301 E CB 1.153 30.895 29.700 0.069 0.000 1.093 301 E HN 0.591 nan 8.360 nan 0.000 0.394 302 L N 3.150 124.422 121.223 0.082 0.000 2.360 302 L HA 0.402 4.739 4.340 -0.004 0.000 0.271 302 L C -0.058 176.721 176.870 -0.152 0.000 1.057 302 L CA -0.857 53.980 54.840 -0.006 0.000 0.803 302 L CB 1.924 43.981 42.059 -0.003 0.000 1.207 302 L HN 0.601 nan 8.230 nan 0.000 0.445 303 T N 3.229 117.678 114.554 -0.176 0.000 2.749 303 T HA 0.567 4.915 4.350 -0.004 0.000 0.287 303 T C -0.149 174.409 174.700 -0.237 0.000 0.970 303 T CA -0.191 61.787 62.100 -0.204 0.000 0.980 303 T CB 0.670 69.403 68.868 -0.225 0.000 0.924 303 T HN 0.248 nan 8.240 nan 0.000 0.456 304 I N 3.114 123.508 120.570 -0.293 0.000 2.389 304 I HA 0.295 4.462 4.170 -0.004 0.000 0.288 304 I C 0.081 176.164 176.117 -0.056 0.000 0.999 304 I CA -0.873 60.249 61.300 -0.297 0.000 1.129 304 I CB 1.621 39.270 38.000 -0.585 0.000 1.288 304 I HN 0.403 nan 8.210 nan 0.000 0.444 305 E N 6.940 127.112 120.200 -0.047 0.000 2.146 305 E HA 0.291 4.639 4.350 -0.004 0.000 0.282 305 E C 0.351 176.978 176.600 0.044 0.000 0.989 305 E CA -0.258 56.180 56.400 0.065 0.000 0.799 305 E CB 2.354 32.092 29.700 0.063 0.000 1.088 305 E HN 0.612 nan 8.360 nan 0.000 0.397 306 L N 0.984 122.277 121.223 0.118 0.000 2.286 306 L HA 0.038 4.376 4.340 -0.004 0.000 0.203 306 L C 0.920 177.872 176.870 0.136 0.000 1.068 306 L CA 0.514 55.434 54.840 0.133 0.000 0.811 306 L CB 0.126 42.282 42.059 0.162 0.000 0.989 306 L HN 0.341 nan 8.230 nan 0.000 0.467 307 S N -3.136 112.647 115.700 0.139 0.000 2.599 307 S HA 0.248 4.715 4.470 -0.004 0.000 0.287 307 S C 0.333 175.016 174.600 0.137 0.000 1.105 307 S CA -0.884 57.401 58.200 0.142 0.000 0.899 307 S CB 1.701 64.992 63.200 0.153 0.000 1.100 307 S HN 0.015 nan 8.310 nan 0.000 0.482 308 c N 0.345 119.023 118.600 0.130 0.000 2.466 308 c HA 0.142 4.710 4.570 -0.004 0.000 0.278 308 c C 1.701 175.870 174.090 0.132 0.000 1.288 308 c CA 0.014 56.419 56.329 0.127 0.000 1.722 308 c CB -0.719 41.856 42.510 0.109 0.000 2.017 308 c HN 0.904 nan 8.230 nan 0.000 0.488 309 c N 2.505 121.185 118.600 0.134 0.000 2.464 309 c HA 0.187 4.755 4.570 -0.004 0.000 0.370 309 c C 1.753 175.939 174.090 0.160 0.000 1.267 309 c CA -0.331 56.083 56.329 0.142 0.000 1.781 309 c CB -0.794 41.803 42.510 0.145 0.000 2.431 309 c HN 0.579 nan 8.230 nan 0.000 0.556 310 K N 3.175 123.671 120.400 0.160 0.000 2.026 310 K HA -0.112 4.205 4.320 -0.004 0.000 0.208 310 K C 0.223 176.926 176.600 0.170 0.000 1.048 310 K CA 1.584 57.965 56.287 0.157 0.000 0.929 310 K CB 0.052 32.644 32.500 0.153 0.000 0.713 310 K HN 0.809 nan 8.250 nan 0.000 0.439 311 Y N 1.516 121.858 120.300 0.070 0.000 2.787 311 Y HA 0.216 4.763 4.550 -0.005 0.000 0.352 311 Y C -2.621 173.330 175.900 0.085 0.000 1.027 311 Y CA -3.046 55.075 58.100 0.035 0.000 1.219 311 Y CB 1.152 39.592 38.460 -0.033 0.000 1.110 311 Y HN 0.009 nan 8.280 nan 0.000 0.614 312 P HA 0.270 nan 4.420 nan 0.000 0.289 312 P C -0.892 176.674 177.300 0.445 0.000 1.299 312 P CA -0.376 62.928 63.100 0.340 0.000 0.766 312 P CB 0.869 32.733 31.700 0.274 0.000 1.226 313 A N -0.378 122.624 122.820 0.304 0.000 2.293 313 A HA 0.547 4.865 4.320 -0.004 0.000 0.302 313 A C 1.543 179.264 177.584 0.228 0.000 1.119 313 A CA 0.125 52.338 52.037 0.293 0.000 0.823 313 A CB -0.103 18.998 19.000 0.168 0.000 1.097 313 A HN 0.513 nan 8.150 nan 0.000 0.491 314 A N 1.245 124.165 122.820 0.167 0.000 1.915 314 A HA -0.218 4.100 4.320 -0.004 0.000 0.220 314 A C 2.407 180.018 177.584 0.046 0.000 1.198 314 A CA 3.072 55.104 52.037 -0.009 0.000 0.647 314 A CB -1.436 17.590 19.000 0.044 0.000 0.825 314 A HN 1.825 nan 8.150 nan 0.000 0.456 315 S N -1.564 114.185 115.700 0.082 0.000 2.419 315 S HA -0.168 4.300 4.470 -0.004 0.000 0.235 315 S C 1.767 176.421 174.600 0.089 0.000 1.019 315 S CA 1.946 60.194 58.200 0.080 0.000 0.982 315 S CB -1.161 62.083 63.200 0.074 0.000 0.789 315 S HN 0.526 nan 8.310 nan 0.000 0.490 316 T N 2.931 117.547 114.554 0.102 0.000 2.777 316 T HA 0.121 4.469 4.350 -0.004 0.000 0.266 316 T C 1.642 176.420 174.700 0.129 0.000 1.040 316 T CA 1.353 63.523 62.100 0.116 0.000 1.141 316 T CB -0.596 68.356 68.868 0.140 0.000 0.868 316 T HN 0.393 nan 8.240 nan 0.000 0.444 317 L N 0.945 122.237 121.223 0.115 0.000 2.034 317 L HA -0.166 4.171 4.340 -0.004 0.000 0.217 317 L C -0.511 176.535 176.870 0.293 0.000 1.077 317 L CA 1.736 56.679 54.840 0.172 0.000 0.769 317 L CB -1.992 40.127 42.059 0.099 0.000 0.890 317 L HN 0.229 nan 8.230 nan 0.000 0.435 318 P HA -0.176 nan 4.420 nan 0.000 0.215 318 P C 1.583 179.011 177.300 0.213 0.000 1.153 318 P CA 1.227 64.440 63.100 0.188 0.000 0.853 318 P CB 0.060 31.817 31.700 0.094 0.000 0.788 319 Q N -0.481 119.410 119.800 0.152 0.000 2.020 319 Q HA -0.189 4.149 4.340 -0.004 0.000 0.202 319 Q C 2.216 178.284 176.000 0.112 0.000 0.982 319 Q CA 1.447 57.316 55.803 0.110 0.000 0.838 319 Q CB -0.592 28.197 28.738 0.085 0.000 0.899 319 Q HN 0.226 nan 8.270 nan 0.000 0.423 320 E N -0.093 120.201 120.200 0.157 0.000 2.097 320 E HA -0.249 4.099 4.350 -0.004 0.000 0.196 320 E C 1.561 178.263 176.600 0.170 0.000 1.000 320 E CA 1.041 57.535 56.400 0.158 0.000 0.804 320 E CB -0.614 29.198 29.700 0.187 0.000 0.740 320 E HN 0.581 nan 8.360 nan 0.000 0.454 321 W N 1.643 123.002 121.300 0.099 0.000 2.335 321 W HA -0.291 4.366 4.660 -0.004 0.000 0.311 321 W C 1.870 178.380 176.519 -0.015 0.000 1.213 321 W CA 1.732 59.129 57.345 0.086 0.000 1.274 321 W CB -0.119 29.413 29.460 0.121 0.000 1.148 321 W HN 0.121 nan 8.180 nan 0.000 0.498 322 Q N 0.377 120.073 119.800 -0.172 0.000 2.167 322 Q HA -0.149 4.189 4.340 -0.004 0.000 0.202 322 Q C 2.376 178.159 176.000 -0.362 0.000 0.970 322 Q CA 2.027 57.641 55.803 -0.315 0.000 0.855 322 Q CB -0.314 28.377 28.738 -0.078 0.000 0.911 322 Q HN 0.311 nan 8.270 nan 0.000 0.438 323 R N -0.543 119.777 120.500 -0.299 0.000 2.062 323 R HA 0.052 4.389 4.340 -0.004 0.000 0.229 323 R C 1.742 177.751 176.300 -0.484 0.000 1.128 323 R CA 1.329 57.180 56.100 -0.415 0.000 0.960 323 R CB -0.195 29.831 30.300 -0.457 0.000 0.855 323 R HN 0.295 nan 8.270 nan 0.000 0.432 324 N N 0.925 119.411 118.700 -0.356 0.000 2.446 324 N HA -0.091 4.646 4.740 -0.004 0.000 0.179 324 N C 1.435 176.680 175.510 -0.442 0.000 1.054 324 N CA 0.374 53.272 53.050 -0.254 0.000 0.905 324 N CB 0.139 38.622 38.487 -0.007 0.000 0.973 324 N HN 0.235 nan 8.380 nan 0.000 0.448 325 K N 1.782 121.750 120.400 -0.720 0.000 2.015 325 K HA -0.182 4.136 4.320 -0.004 0.000 0.216 325 K C 2.038 178.339 176.600 -0.498 0.000 1.052 325 K CA 1.762 57.486 56.287 -0.938 0.000 0.937 325 K CB -0.095 31.685 32.500 -1.201 0.000 0.719 325 K HN 0.056 nan 8.250 nan 0.000 0.446 326 A N 0.335 122.922 122.820 -0.388 0.000 1.933 326 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 326 A C 2.115 179.560 177.584 -0.231 0.000 1.175 326 A CA 2.157 54.048 52.037 -0.243 0.000 0.628 326 A CB -0.484 18.397 19.000 -0.197 0.000 0.814 326 A HN 0.419 nan 8.150 nan 0.000 0.444 327 S N -0.371 115.104 115.700 -0.375 0.000 2.406 327 S HA 0.032 4.500 4.470 -0.004 0.000 0.228 327 S C 1.714 176.121 174.600 -0.321 0.000 1.020 327 S CA 1.060 58.917 58.200 -0.571 0.000 0.965 327 S CB -0.296 62.051 63.200 -1.421 0.000 0.798 327 S HN 0.479 nan 8.310 nan 0.000 0.488 328 L N 0.617 121.752 121.223 -0.146 0.000 2.109 328 L HA -0.010 4.327 4.340 -0.004 0.000 0.207 328 L C 1.920 178.940 176.870 0.250 0.000 1.086 328 L CA 0.540 55.494 54.840 0.190 0.000 0.760 328 L CB -0.295 41.838 42.059 0.123 0.000 0.910 328 L HN 0.259 nan 8.230 nan 0.000 0.437 329 L N -0.853 120.425 121.223 0.092 0.000 2.044 329 L HA -0.120 4.218 4.340 -0.004 0.000 0.205 329 L C 2.614 179.550 176.870 0.110 0.000 1.075 329 L CA 1.571 56.480 54.840 0.115 0.000 0.747 329 L CB -1.295 40.805 42.059 0.068 0.000 0.903 329 L HN 0.263 nan 8.230 nan 0.000 0.435 330 Q N -0.615 119.222 119.800 0.061 0.000 2.167 330 Q HA -0.140 4.198 4.340 -0.004 0.000 0.202 330 Q C 2.350 178.414 176.000 0.106 0.000 0.970 330 Q CA 0.968 56.808 55.803 0.062 0.000 0.855 330 Q CB -0.331 28.416 28.738 0.015 0.000 0.911 330 Q HN 0.449 nan 8.270 nan 0.000 0.438 331 L N 0.248 121.570 121.223 0.166 0.000 1.976 331 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 331 L C 2.268 179.246 176.870 0.180 0.000 1.071 331 L CA 1.050 56.028 54.840 0.229 0.000 0.746 331 L CB -0.406 41.899 42.059 0.410 0.000 0.890 331 L HN 0.195 nan 8.230 nan 0.000 0.432 332 L N -0.319 121.026 121.223 0.204 0.000 2.010 332 L HA -0.340 3.998 4.340 -0.004 0.000 0.219 332 L C 2.804 179.714 176.870 0.066 0.000 1.077 332 L CA 1.698 56.584 54.840 0.077 0.000 0.773 332 L CB -0.749 41.354 42.059 0.073 0.000 0.892 332 L HN 0.343 nan 8.230 nan 0.000 0.436 333 R N -0.410 120.169 120.500 0.132 0.000 2.241 333 R HA -0.137 4.200 4.340 -0.004 0.000 0.224 333 R C 2.067 178.466 176.300 0.164 0.000 1.101 333 R CA 0.634 56.861 56.100 0.212 0.000 0.995 333 R CB -0.190 30.194 30.300 0.141 0.000 0.870 333 R HN 0.520 nan 8.270 nan 0.000 0.463 334 Q N -0.094 119.748 119.800 0.071 0.000 2.437 334 Q HA 0.000 4.338 4.340 -0.004 0.000 0.210 334 Q C 1.566 177.522 176.000 -0.073 0.000 0.972 334 Q CA 0.825 56.639 55.803 0.019 0.000 0.903 334 Q CB 0.119 28.868 28.738 0.019 0.000 0.967 334 Q HN 0.268 nan 8.270 nan 0.000 0.486 335 A N 0.129 122.848 122.820 -0.169 0.000 2.255 335 A HA -0.112 4.206 4.320 -0.004 0.000 0.206 335 A C 0.981 178.269 177.584 -0.492 0.000 1.193 335 A CA 0.597 52.415 52.037 -0.365 0.000 0.794 335 A CB -0.301 18.424 19.000 -0.459 0.000 0.794 335 A HN 0.302 nan 8.150 nan 0.000 0.481 336 H N -0.718 118.320 119.070 -0.054 0.000 2.986 336 H HA 0.201 4.755 4.556 -0.004 0.000 0.267 336 H C 0.922 176.237 175.328 -0.022 0.000 1.072 336 H CA -0.006 56.027 56.048 -0.024 0.000 1.202 336 H CB 0.066 29.820 29.762 -0.013 0.000 1.535 336 H HN 0.673 nan 8.280 nan 0.000 0.522 337 I N -0.741 119.853 120.570 0.040 0.000 3.194 337 I HA 0.381 4.549 4.170 -0.004 0.000 0.283 337 I C 1.337 177.440 176.117 -0.023 0.000 1.199 337 I CA 0.514 61.820 61.300 0.009 0.000 1.328 337 I CB 0.419 38.412 38.000 -0.013 0.000 1.404 337 I HN 0.294 nan 8.210 nan 0.000 0.618 338 G N 3.890 112.671 108.800 -0.031 0.000 2.514 338 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.265 338 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.265 338 G C -0.351 174.526 174.900 -0.039 0.000 1.150 338 G CA 0.407 45.466 45.100 -0.068 0.000 0.959 338 G HN 1.344 nan 8.290 nan 0.000 0.556 339 I N -1.775 118.773 120.570 -0.037 0.000 3.343 339 I HA 0.970 5.138 4.170 -0.004 0.000 0.315 339 I C -0.662 175.368 176.117 -0.145 0.000 1.153 339 I CA -0.767 60.508 61.300 -0.042 0.000 0.952 339 I CB 2.436 40.451 38.000 0.024 0.000 1.287 339 I HN 1.188 nan 8.210 nan 0.000 0.472 340 K N 0.582 120.771 120.400 -0.351 0.000 2.625 340 K HA 0.845 5.163 4.320 -0.004 0.000 0.284 340 K C -1.026 175.038 176.600 -0.895 0.000 0.984 340 K CA -0.713 55.056 56.287 -0.863 0.000 0.865 340 K CB 1.865 33.981 32.500 -0.639 0.000 1.468 340 K HN 1.227 nan 8.250 nan 0.000 0.407 341 G N 0.691 108.716 108.800 -1.291 0.000 2.341 341 G HA2 0.436 4.394 3.960 -0.004 0.000 0.299 341 G HA3 0.436 4.394 3.960 -0.004 0.000 0.299 341 G C -2.017 172.673 174.900 -0.350 0.000 1.274 341 G CA -1.146 43.609 45.100 -0.576 0.000 0.853 341 G HN 0.413 nan 8.290 nan 0.000 0.493 342 L N 0.145 121.346 121.223 -0.038 0.000 2.362 342 L HA 0.677 5.015 4.340 -0.004 0.000 0.271 342 L C -0.410 176.552 176.870 0.153 0.000 1.002 342 L CA -1.196 53.646 54.840 0.003 0.000 0.818 342 L CB 2.237 44.247 42.059 -0.081 0.000 1.298 342 L HN 0.297 nan 8.230 nan 0.000 0.420 343 V N 1.491 121.457 119.914 0.087 0.000 2.370 343 V HA 0.524 4.642 4.120 -0.004 0.000 0.279 343 V C 0.114 176.188 176.094 -0.034 0.000 1.029 343 V CA -0.150 62.177 62.300 0.044 0.000 0.870 343 V CB 1.519 33.297 31.823 -0.074 0.000 0.984 343 V HN 0.832 nan 8.190 nan 0.000 0.451 344 T N 2.582 117.129 114.554 -0.013 0.000 2.901 344 T HA 0.391 4.738 4.350 -0.004 0.000 0.293 344 T C -0.614 174.096 174.700 0.017 0.000 1.084 344 T CA -0.543 61.548 62.100 -0.015 0.000 1.008 344 T CB 1.832 70.695 68.868 -0.008 0.000 1.170 344 T HN 0.681 nan 8.240 nan 0.000 0.509 345 D N 0.509 120.960 120.400 0.085 0.000 2.372 345 D HA 0.423 5.060 4.640 -0.004 0.000 0.243 345 D C 1.258 177.637 176.300 0.131 0.000 1.297 345 D CA 0.390 54.485 54.000 0.159 0.000 0.958 345 D CB 0.492 41.423 40.800 0.218 0.000 1.114 345 D HN 0.589 nan 8.370 nan 0.000 0.496 346 A N -0.130 122.774 122.820 0.140 0.000 1.898 346 A HA -0.121 4.197 4.320 -0.004 0.000 0.216 346 A C 2.138 179.774 177.584 0.086 0.000 1.181 346 A CA 1.389 53.482 52.037 0.094 0.000 0.620 346 A CB -0.566 18.479 19.000 0.076 0.000 0.819 346 A HN 0.399 nan 8.150 nan 0.000 0.442 347 S N -1.377 114.388 115.700 0.107 0.000 2.493 347 S HA 0.135 4.603 4.470 -0.004 0.000 0.243 347 S C 1.451 176.130 174.600 0.132 0.000 0.991 347 S CA 1.227 59.494 58.200 0.112 0.000 0.957 347 S CB -0.561 62.714 63.200 0.126 0.000 0.756 347 S HN 1.715 nan 8.310 nan 0.000 0.521 348 G N 0.343 109.214 108.800 0.118 0.000 2.160 348 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.251 348 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.251 348 G C -0.087 174.877 174.900 0.106 0.000 1.008 348 G CA 0.136 45.286 45.100 0.083 0.000 0.724 348 G HN 0.507 nan 8.290 nan 0.000 0.514 349 F N 2.378 122.337 119.950 0.015 0.000 2.420 349 F HA 0.589 5.113 4.527 -0.004 0.000 0.342 349 F C -1.674 174.124 175.800 -0.003 0.000 1.113 349 F CA -2.502 55.504 58.000 0.011 0.000 1.059 349 F CB 1.799 40.813 39.000 0.023 0.000 1.128 349 F HN -0.048 nan 8.300 nan 0.000 0.475 350 P HA 0.016 nan 4.420 nan 0.000 0.264 350 P C -0.604 176.678 177.300 -0.031 0.000 1.183 350 P CA 0.519 63.477 63.100 -0.238 0.000 0.763 350 P CB 0.719 32.187 31.700 -0.387 0.000 0.807 351 I N 2.124 122.655 120.570 -0.065 0.000 2.312 351 I HA 0.348 4.516 4.170 -0.004 0.000 0.290 351 I C 0.910 176.987 176.117 -0.067 0.000 1.008 351 I CA -0.845 60.407 61.300 -0.079 0.000 1.226 351 I CB 1.284 39.110 38.000 -0.291 0.000 1.371 351 I HN 0.314 nan 8.210 nan 0.000 0.468 352 A N 3.841 126.658 122.820 -0.005 0.000 2.340 352 A HA 0.307 4.625 4.320 -0.004 0.000 0.268 352 A C 0.553 178.129 177.584 -0.014 0.000 1.100 352 A CA -0.022 52.013 52.037 -0.004 0.000 0.803 352 A CB 0.117 19.137 19.000 0.034 0.000 1.043 352 A HN 0.934 nan 8.150 nan 0.000 0.488 353 D N -1.469 118.916 120.400 -0.024 0.000 3.059 353 D HA -0.148 4.489 4.640 -0.004 0.000 0.220 353 D C 0.469 176.736 176.300 -0.056 0.000 1.169 353 D CA 1.179 55.161 54.000 -0.029 0.000 0.902 353 D CB -1.176 39.624 40.800 -0.000 0.000 1.116 353 D HN 1.072 nan 8.370 nan 0.000 0.417 354 A N -0.124 122.639 122.820 -0.095 0.000 2.386 354 A HA 0.512 4.829 4.320 -0.004 0.000 0.246 354 A C 0.345 177.813 177.584 -0.193 0.000 1.089 354 A CA 0.138 52.087 52.037 -0.147 0.000 0.790 354 A CB 0.451 19.330 19.000 -0.203 0.000 1.042 354 A HN 0.356 nan 8.150 nan 0.000 0.497 355 N N -0.888 117.669 118.700 -0.239 0.000 2.372 355 N HA 0.498 5.236 4.740 -0.004 0.000 0.291 355 N C -1.401 173.818 175.510 -0.484 0.000 1.024 355 N CA -0.433 52.394 53.050 -0.372 0.000 0.873 355 N CB 2.029 40.277 38.487 -0.398 0.000 1.206 355 N HN 0.329 nan 8.380 nan 0.000 0.486 356 V N 3.327 122.899 119.914 -0.569 0.000 2.347 356 V HA 0.319 4.437 4.120 -0.004 0.000 0.280 356 V C -0.902 174.928 176.094 -0.440 0.000 1.021 356 V CA -0.539 61.399 62.300 -0.605 0.000 0.847 356 V CB -0.150 31.130 31.823 -0.905 0.000 0.990 356 V HN 0.600 nan 8.190 nan 0.000 0.444 357 Y N 3.016 123.265 120.300 -0.085 0.000 2.387 357 Y HA 0.642 5.189 4.550 -0.004 0.000 0.336 357 Y C 0.165 176.067 175.900 0.005 0.000 1.067 357 Y CA -0.798 57.330 58.100 0.046 0.000 1.114 357 Y CB 2.060 40.674 38.460 0.257 0.000 1.208 357 Y HN 0.347 nan 8.280 nan 0.000 0.458 358 V N 2.824 122.837 119.914 0.166 0.000 2.459 358 V HA 0.539 4.656 4.120 -0.004 0.000 0.295 358 V C -0.096 176.059 176.094 0.102 0.000 1.029 358 V CA -1.384 60.984 62.300 0.114 0.000 0.874 358 V CB 1.373 33.263 31.823 0.111 0.000 0.985 358 V HN 0.931 nan 8.190 nan 0.000 0.438 359 A N 3.767 126.613 122.820 0.043 0.000 2.553 359 A HA 0.467 4.785 4.320 -0.004 0.000 0.258 359 A C 1.514 179.141 177.584 0.071 0.000 1.069 359 A CA 0.941 52.986 52.037 0.014 0.000 0.767 359 A CB -0.845 18.146 19.000 -0.015 0.000 0.997 359 A HN 2.240 nan 8.150 nan 0.000 0.512 360 G N 1.284 110.119 108.800 0.059 0.000 2.176 360 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.232 360 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.232 360 G C 0.253 175.219 174.900 0.109 0.000 0.986 360 G CA 0.348 45.493 45.100 0.074 0.000 0.643 360 G HN 1.126 nan 8.290 nan 0.000 0.522 361 L N -0.281 121.021 121.223 0.132 0.000 3.431 361 L HA 0.379 4.716 4.340 -0.004 0.000 0.316 361 L C 1.474 178.452 176.870 0.181 0.000 1.305 361 L CA -0.167 54.766 54.840 0.155 0.000 0.995 361 L CB 0.743 42.902 42.059 0.166 0.000 1.411 361 L HN 0.127 nan 8.230 nan 0.000 0.610 362 E N 0.694 121.005 120.200 0.186 0.000 2.338 362 E HA -0.158 4.190 4.350 -0.004 0.000 0.197 362 E C 1.472 178.259 176.600 0.312 0.000 1.007 362 E CA 0.839 57.426 56.400 0.312 0.000 0.849 362 E CB 0.244 30.003 29.700 0.097 0.000 0.774 362 E HN 0.447 nan 8.360 nan 0.000 0.506 363 E N 0.216 120.524 120.200 0.179 0.000 2.347 363 E HA -0.106 4.242 4.350 -0.004 0.000 0.196 363 E C 0.617 177.273 176.600 0.092 0.000 1.008 363 E CA 0.584 57.064 56.400 0.134 0.000 0.852 363 E CB 0.237 30.001 29.700 0.106 0.000 0.783 363 E HN -0.170 nan 8.360 nan 0.000 0.505 364 K N 1.281 121.738 120.400 0.095 0.000 2.762 364 K HA 0.204 4.521 4.320 -0.004 0.000 0.180 364 K C -2.844 173.744 176.600 -0.020 0.000 1.067 364 K CA -2.716 53.576 56.287 0.008 0.000 0.973 364 K CB 0.638 33.175 32.500 0.062 0.000 1.290 364 K HN -0.182 nan 8.250 nan 0.000 0.604 365 P HA 0.171 nan 4.420 nan 0.000 0.272 365 P C -0.488 176.667 177.300 -0.241 0.000 1.230 365 P CA -0.315 62.556 63.100 -0.382 0.000 0.788 365 P CB 0.553 31.757 31.700 -0.826 0.000 0.949 366 M N 1.682 121.134 119.600 -0.247 0.000 2.209 366 M HA 0.272 4.750 4.480 -0.004 0.000 0.355 366 M C 0.495 176.694 176.300 -0.168 0.000 1.171 366 M CA -0.304 54.919 55.300 -0.128 0.000 1.069 366 M CB 0.613 33.189 32.600 -0.040 0.000 1.622 366 M HN 0.262 nan 8.290 nan 0.000 0.459 367 R N 2.853 123.297 120.500 -0.092 0.000 2.196 367 R HA 0.256 4.594 4.340 -0.004 0.000 0.340 367 R C -0.372 175.910 176.300 -0.030 0.000 1.043 367 R CA 0.009 56.058 56.100 -0.086 0.000 0.883 367 R CB 0.508 30.768 30.300 -0.066 0.000 1.078 367 R HN 0.901 nan 8.270 nan 0.000 0.462 368 T N 1.060 115.581 114.554 -0.056 0.000 2.906 368 T HA 0.025 4.373 4.350 -0.004 0.000 0.320 368 T C 0.908 175.606 174.700 -0.003 0.000 1.088 368 T CA -0.355 61.730 62.100 -0.024 0.000 1.120 368 T CB 0.655 69.486 68.868 -0.061 0.000 1.000 368 T HN 0.595 nan 8.240 nan 0.000 0.550 369 S N 1.592 117.300 115.700 0.013 0.000 2.640 369 S HA 0.251 4.719 4.470 -0.004 0.000 0.262 369 S C 1.173 175.769 174.600 -0.007 0.000 1.232 369 S CA -0.831 57.384 58.200 0.025 0.000 0.988 369 S CB 0.372 63.616 63.200 0.073 0.000 1.034 369 S HN 0.774 nan 8.310 nan 0.000 0.569 370 K N 0.324 120.725 120.400 0.001 0.000 2.281 370 K HA -0.039 4.278 4.320 -0.004 0.000 0.203 370 K C 1.719 178.299 176.600 -0.033 0.000 1.046 370 K CA 1.123 57.411 56.287 0.003 0.000 0.938 370 K CB -0.188 32.322 32.500 0.018 0.000 0.737 370 K HN 0.484 nan 8.250 nan 0.000 0.458 371 R N -0.319 120.143 120.500 -0.063 0.000 2.388 371 R HA 0.101 4.438 4.340 -0.004 0.000 0.247 371 R C 0.659 176.867 176.300 -0.153 0.000 0.931 371 R CA 0.486 56.508 56.100 -0.130 0.000 1.082 371 R CB 0.705 30.940 30.300 -0.109 0.000 1.135 371 R HN 0.277 nan 8.270 nan 0.000 0.525 372 G N 2.190 110.922 108.800 -0.113 0.000 2.160 372 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.251 372 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.251 372 G C -0.317 174.508 174.900 -0.124 0.000 1.008 372 G CA 0.198 45.234 45.100 -0.107 0.000 0.724 372 G HN 0.486 nan 8.290 nan 0.000 0.514 373 E N -0.675 119.407 120.200 -0.197 0.000 2.277 373 E HA 0.668 5.015 4.350 -0.004 0.000 0.274 373 E C -0.143 176.173 176.600 -0.475 0.000 1.022 373 E CA -0.829 55.304 56.400 -0.444 0.000 0.853 373 E CB 0.993 30.309 29.700 -0.639 0.000 1.086 373 E HN 0.787 nan 8.360 nan 0.000 0.397 374 Y N -1.014 118.798 120.300 -0.814 0.000 2.534 374 Y HA 0.558 5.105 4.550 -0.004 0.000 0.345 374 Y C -1.778 173.684 175.900 -0.730 0.000 1.031 374 Y CA -1.336 56.426 58.100 -0.562 0.000 1.022 374 Y CB 1.446 39.750 38.460 -0.260 0.000 1.292 374 Y HN 0.499 nan 8.280 nan 0.000 0.459 375 W N 3.670 124.922 121.300 -0.081 0.000 2.619 375 W HA 0.508 5.165 4.660 -0.004 0.000 0.327 375 W C -0.817 175.668 176.519 -0.057 0.000 1.027 375 W CA -0.812 56.430 57.345 -0.173 0.000 1.233 375 W CB 2.296 31.627 29.460 -0.214 0.000 1.370 375 W HN 0.593 nan 8.180 nan 0.000 0.453 376 R N 3.211 123.814 120.500 0.172 0.000 2.275 376 R HA 0.424 4.762 4.340 -0.004 0.000 0.326 376 R C -0.598 175.650 176.300 -0.086 0.000 0.973 376 R CA -0.336 55.794 56.100 0.050 0.000 0.854 376 R CB 0.251 30.622 30.300 0.118 0.000 1.156 376 R HN 0.516 nan 8.270 nan 0.000 0.487 377 L N 5.868 126.948 121.223 -0.240 0.000 2.410 377 L HA 0.311 4.649 4.340 -0.004 0.000 0.273 377 L C -0.216 176.555 176.870 -0.164 0.000 1.152 377 L CA 0.010 54.703 54.840 -0.246 0.000 0.855 377 L CB 0.272 42.073 42.059 -0.430 0.000 1.129 377 L HN 0.489 nan 8.230 nan 0.000 0.463 378 L N 2.402 123.543 121.223 -0.135 0.000 2.445 378 L HA 0.387 4.725 4.340 -0.004 0.000 0.262 378 L C 0.092 176.948 176.870 -0.024 0.000 0.974 378 L CA -0.570 54.185 54.840 -0.141 0.000 0.822 378 L CB 2.506 44.327 42.059 -0.396 0.000 1.339 378 L HN 0.507 nan 8.230 nan 0.000 0.409 379 T N 2.633 117.226 114.554 0.066 0.000 2.903 379 T HA 0.148 4.495 4.350 -0.004 0.000 0.314 379 T C -2.350 172.465 174.700 0.193 0.000 1.078 379 T CA -0.589 61.580 62.100 0.114 0.000 1.114 379 T CB 0.540 69.486 68.868 0.129 0.000 0.987 379 T HN 0.281 nan 8.240 nan 0.000 0.548 380 P HA 0.375 nan 4.420 nan 0.000 0.267 380 P C 0.202 177.599 177.300 0.161 0.000 1.201 380 P CA 0.501 63.685 63.100 0.141 0.000 0.775 380 P CB 0.320 32.063 31.700 0.071 0.000 0.854 381 G N 0.454 109.340 108.800 0.144 0.000 2.369 381 G HA2 0.344 4.302 3.960 -0.004 0.000 0.307 381 G HA3 0.344 4.302 3.960 -0.004 0.000 0.307 381 G C -2.044 172.814 174.900 -0.071 0.000 1.327 381 G CA -0.673 44.401 45.100 -0.044 0.000 0.963 381 G HN 0.629 nan 8.290 nan 0.000 0.590 382 L N -2.053 118.980 121.223 -0.317 0.000 2.346 382 L HA 0.985 5.323 4.340 -0.004 0.000 0.274 382 L C -1.083 175.565 176.870 -0.370 0.000 1.007 382 L CA -1.697 53.051 54.840 -0.154 0.000 0.818 382 L CB 1.418 43.439 42.059 -0.062 0.000 1.284 382 L HN 0.677 nan 8.230 nan 0.000 0.424 383 Y N -0.007 120.310 120.300 0.029 0.000 2.553 383 Y HA 0.670 5.218 4.550 -0.004 0.000 0.347 383 Y C -0.024 175.898 175.900 0.035 0.000 1.019 383 Y CA -1.028 57.092 58.100 0.033 0.000 1.032 383 Y CB 2.553 41.041 38.460 0.047 0.000 1.284 383 Y HN 0.627 nan 8.280 nan 0.000 0.466 384 S N 1.889 117.693 115.700 0.173 0.000 2.434 384 S HA 0.525 4.993 4.470 -0.004 0.000 0.318 384 S C -0.646 174.014 174.600 0.101 0.000 1.062 384 S CA -0.625 57.640 58.200 0.108 0.000 1.116 384 S CB -0.086 63.134 63.200 0.035 0.000 0.977 384 S HN 0.370 nan 8.310 nan 0.000 0.480 385 V N 5.524 125.541 119.914 0.172 0.000 2.539 385 V HA 0.594 4.712 4.120 -0.004 0.000 0.292 385 V C -0.005 176.252 176.094 0.271 0.000 1.045 385 V CA -0.678 61.739 62.300 0.195 0.000 0.945 385 V CB 1.027 33.023 31.823 0.289 0.000 0.993 385 V HN 0.932 nan 8.190 nan 0.000 0.464 386 H N 1.696 120.766 119.070 -0.000 0.000 3.016 386 H HA 0.889 5.442 4.556 -0.004 0.000 0.362 386 H C -0.882 174.167 175.328 -0.464 0.000 1.233 386 H CA -1.138 54.824 56.048 -0.144 0.000 1.124 386 H CB 1.512 31.277 29.762 0.004 0.000 1.850 386 H HN 0.830 nan 8.280 nan 0.000 0.549 387 A N 1.043 123.459 122.820 -0.674 0.000 2.380 387 A HA 0.805 5.123 4.320 -0.004 0.000 0.315 387 A C -0.665 176.655 177.584 -0.441 0.000 1.101 387 A CA -0.120 51.507 52.037 -0.683 0.000 0.771 387 A CB 1.143 19.583 19.000 -0.935 0.000 1.287 387 A HN 1.374 nan 8.150 nan 0.000 0.436 388 S N -0.606 114.913 115.700 -0.302 0.000 2.579 388 S HA 0.926 5.393 4.470 -0.004 0.000 0.272 388 S C -0.674 173.868 174.600 -0.096 0.000 1.141 388 S CA -0.138 57.964 58.200 -0.163 0.000 0.843 388 S CB 1.621 64.753 63.200 -0.114 0.000 1.122 388 S HN 2.421 nan 8.310 nan 0.000 0.468 389 A N 0.991 123.810 122.820 -0.003 0.000 2.589 389 A HA 0.683 5.001 4.320 -0.004 0.000 0.296 389 A C -0.996 176.720 177.584 0.220 0.000 1.062 389 A CA -0.833 51.246 52.037 0.070 0.000 0.686 389 A CB 0.742 19.703 19.000 -0.064 0.000 1.282 389 A HN 1.354 nan 8.150 nan 0.000 0.404 390 F N 2.222 122.235 119.950 0.104 0.000 2.623 390 F HA 0.375 4.900 4.527 -0.003 0.000 0.383 390 F C 1.450 177.351 175.800 0.168 0.000 1.077 390 F CA 2.165 60.227 58.000 0.103 0.000 1.268 390 F CB 0.552 39.591 39.000 0.065 0.000 1.053 390 F HN 1.738 nan 8.300 nan 0.000 0.571 391 G N 3.676 112.050 108.800 -0.710 0.000 2.179 391 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.260 391 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.260 391 G C -0.529 174.072 174.900 -0.499 0.000 0.977 391 G CA 0.234 44.941 45.100 -0.654 0.000 0.641 391 G HN 0.748 nan 8.290 nan 0.000 0.533 392 Y N 0.617 120.815 120.300 -0.171 0.000 2.409 392 Y HA 0.560 5.107 4.550 -0.004 0.000 0.343 392 Y C 0.705 176.557 175.900 -0.081 0.000 0.973 392 Y CA -0.967 57.076 58.100 -0.095 0.000 1.064 392 Y CB 1.328 39.754 38.460 -0.056 0.000 1.207 392 Y HN 0.167 nan 8.280 nan 0.000 0.452 393 Q N 1.686 121.525 119.800 0.065 0.000 2.311 393 Q HA 0.136 4.474 4.340 -0.004 0.000 0.272 393 Q C -0.377 175.649 176.000 0.043 0.000 1.012 393 Q CA 0.038 55.859 55.803 0.030 0.000 0.891 393 Q CB 0.450 29.198 28.738 0.017 0.000 1.201 393 Q HN 0.591 nan 8.270 nan 0.000 0.391 394 T N 2.764 117.318 114.554 -0.000 0.000 2.784 394 T HA 0.055 4.402 4.350 -0.004 0.000 0.291 394 T C 0.579 175.263 174.700 -0.028 0.000 0.942 394 T CA -0.280 61.785 62.100 -0.057 0.000 1.161 394 T CB 0.218 69.018 68.868 -0.113 0.000 0.885 394 T HN 0.730 nan 8.240 nan 0.000 0.534 395 S N 3.298 118.985 115.700 -0.022 0.000 2.537 395 S HA 0.221 4.688 4.470 -0.004 0.000 0.280 395 S C 0.684 175.351 174.600 0.112 0.000 1.335 395 S CA -0.557 57.689 58.200 0.076 0.000 1.025 395 S CB 0.229 63.526 63.200 0.163 0.000 0.836 395 S HN 0.926 nan 8.310 nan 0.000 0.523 396 A N 2.514 125.417 122.820 0.139 0.000 2.386 396 A HA 0.595 4.913 4.320 -0.004 0.000 0.248 396 A C -2.213 175.500 177.584 0.215 0.000 1.082 396 A CA -1.401 50.722 52.037 0.144 0.000 0.789 396 A CB -0.807 18.255 19.000 0.103 0.000 1.025 396 A HN 0.767 nan 8.150 nan 0.000 0.490 397 P HA 0.370 nan 4.420 nan 0.000 0.278 397 P C -1.006 176.402 177.300 0.180 0.000 1.238 397 P CA -0.189 63.038 63.100 0.213 0.000 0.794 397 P CB 0.655 32.420 31.700 0.109 0.000 0.955 398 Q N 0.500 120.429 119.800 0.216 0.000 2.353 398 Q HA 0.348 4.686 4.340 -0.004 0.000 0.268 398 Q C -0.588 175.483 176.000 0.117 0.000 1.045 398 Q CA -0.801 55.077 55.803 0.125 0.000 0.811 398 Q CB 2.473 31.242 28.738 0.051 0.000 1.305 398 Q HN 0.394 nan 8.270 nan 0.000 0.447 399 Q N 2.226 122.072 119.800 0.077 0.000 2.257 399 Q HA 0.565 4.902 4.340 -0.004 0.000 0.255 399 Q C -1.668 174.379 176.000 0.079 0.000 0.920 399 Q CA -0.403 55.447 55.803 0.079 0.000 0.927 399 Q CB 1.634 30.402 28.738 0.050 0.000 1.229 399 Q HN 0.499 nan 8.270 nan 0.000 0.433 400 V N 4.636 124.621 119.914 0.118 0.000 2.760 400 V HA 0.465 4.582 4.120 -0.004 0.000 0.309 400 V C -1.224 174.959 176.094 0.148 0.000 1.077 400 V CA -0.859 61.508 62.300 0.113 0.000 0.910 400 V CB 2.129 34.020 31.823 0.113 0.000 1.008 400 V HN 0.922 nan 8.190 nan 0.000 0.424 401 R N 5.083 125.643 120.500 0.100 0.000 2.205 401 R HA 0.530 4.868 4.340 -0.004 0.000 0.342 401 R C -1.216 175.156 176.300 0.120 0.000 1.058 401 R CA -0.369 55.792 56.100 0.101 0.000 0.904 401 R CB 1.070 31.401 30.300 0.052 0.000 1.089 401 R HN 0.608 nan 8.270 nan 0.000 0.471 402 V N 4.952 124.987 119.914 0.201 0.000 2.370 402 V HA 0.063 4.180 4.120 -0.004 0.000 0.257 402 V C 0.583 176.751 176.094 0.123 0.000 1.064 402 V CA 0.085 62.485 62.300 0.166 0.000 0.975 402 V CB 0.881 32.832 31.823 0.213 0.000 1.067 402 V HN 0.720 nan 8.190 nan 0.000 0.485 403 T N 4.232 118.830 114.554 0.073 0.000 2.795 403 T HA 0.299 4.647 4.350 -0.004 0.000 0.282 403 T C 0.279 175.004 174.700 0.041 0.000 0.980 403 T CA -0.738 61.393 62.100 0.051 0.000 1.012 403 T CB 0.380 69.268 68.868 0.034 0.000 0.936 403 T HN 0.613 nan 8.240 nan 0.000 0.457 404 N N 4.721 123.444 118.700 0.038 0.000 3.301 404 N HA 0.183 4.921 4.740 -0.004 0.000 0.289 404 N C -0.326 175.197 175.510 0.022 0.000 1.343 404 N CA -0.197 52.871 53.050 0.030 0.000 1.136 404 N CB 0.967 39.472 38.487 0.031 0.000 1.402 404 N HN 0.653 nan 8.380 nan 0.000 0.516 405 D N -0.417 119.993 120.400 0.017 0.000 2.500 405 D HA 0.061 4.698 4.640 -0.004 0.000 0.217 405 D C -0.273 176.029 176.300 0.003 0.000 1.159 405 D CA 0.011 54.017 54.000 0.010 0.000 0.828 405 D CB 0.504 41.310 40.800 0.009 0.000 1.039 405 D HN 0.133 nan 8.370 nan 0.000 0.512 406 N N 0.441 119.143 118.700 0.004 0.000 2.473 406 N HA 0.151 4.889 4.740 -0.004 0.000 0.291 406 N C 0.870 176.372 175.510 -0.014 0.000 1.083 406 N CA -0.066 52.980 53.050 -0.006 0.000 0.951 406 N CB 1.250 39.735 38.487 -0.003 0.000 1.164 406 N HN -0.150 nan 8.380 nan 0.000 0.480 407 Q N 0.614 120.391 119.800 -0.037 0.000 2.226 407 Q HA -0.062 4.276 4.340 -0.004 0.000 0.204 407 Q C -0.461 175.465 176.000 -0.123 0.000 0.975 407 Q CA 1.271 57.025 55.803 -0.082 0.000 0.866 407 Q CB 0.196 28.875 28.738 -0.099 0.000 0.915 407 Q HN 0.626 nan 8.270 nan 0.000 0.440 408 E N -1.137 119.030 120.200 -0.056 0.000 2.317 408 E HA 0.516 4.864 4.350 -0.004 0.000 0.270 408 E C -1.401 175.225 176.600 0.044 0.000 0.885 408 E CA -0.704 55.698 56.400 0.004 0.000 0.760 408 E CB 1.678 31.375 29.700 -0.006 0.000 1.227 408 E HN 0.140 nan 8.360 nan 0.000 0.434 409 A N 2.281 125.156 122.820 0.092 0.000 2.561 409 A HA 0.034 4.352 4.320 -0.004 0.000 0.234 409 A C 0.072 177.653 177.584 -0.005 0.000 1.055 409 A CA 0.110 52.172 52.037 0.042 0.000 0.756 409 A CB -0.119 18.909 19.000 0.047 0.000 0.986 409 A HN 0.581 nan 8.150 nan 0.000 0.505 410 L N 2.150 123.364 121.223 -0.014 0.000 2.534 410 L HA 0.112 4.450 4.340 -0.004 0.000 0.271 410 L C 1.130 177.963 176.870 -0.061 0.000 1.178 410 L CA -0.154 54.670 54.840 -0.026 0.000 0.907 410 L CB 0.100 42.156 42.059 -0.006 0.000 1.164 410 L HN 0.817 nan 8.230 nan 0.000 0.482 411 R N 3.924 124.380 120.500 -0.075 0.000 2.623 411 R HA 0.429 4.767 4.340 -0.004 0.000 0.271 411 R C -1.222 175.018 176.300 -0.100 0.000 1.043 411 R CA 0.114 56.146 56.100 -0.113 0.000 1.083 411 R CB 0.396 30.634 30.300 -0.103 0.000 0.974 411 R HN 0.461 nan 8.270 nan 0.000 0.436 412 L N 3.683 124.835 121.223 -0.118 0.000 2.830 412 L HA 0.363 4.700 4.340 -0.004 0.000 0.259 412 L C -1.957 174.834 176.870 -0.132 0.000 0.943 412 L CA -0.245 54.524 54.840 -0.119 0.000 0.997 412 L CB 1.880 43.931 42.059 -0.013 0.000 1.427 412 L HN 0.764 nan 8.230 nan 0.000 0.456 413 D N 3.316 123.541 120.400 -0.291 0.000 2.340 413 D HA 0.686 5.324 4.640 -0.004 0.000 0.243 413 D C -1.206 174.787 176.300 -0.511 0.000 0.988 413 D CA 0.258 54.140 54.000 -0.197 0.000 0.959 413 D CB 1.662 42.394 40.800 -0.114 0.000 1.226 413 D HN 0.183 nan 8.370 nan 0.000 0.509 414 F N 0.124 120.082 119.950 0.014 0.000 2.561 414 F HA 0.371 4.895 4.527 -0.004 0.000 0.313 414 F C 0.385 176.171 175.800 -0.022 0.000 1.126 414 F CA -0.877 57.119 58.000 -0.007 0.000 0.918 414 F CB 1.843 40.825 39.000 -0.030 0.000 1.199 414 F HN -0.252 nan 8.300 nan 0.000 0.444 415 K N 4.389 124.874 120.400 0.142 0.000 2.206 415 K HA 0.679 4.996 4.320 -0.004 0.000 0.264 415 K C -1.184 175.484 176.600 0.114 0.000 0.967 415 K CA -0.620 55.726 56.287 0.097 0.000 0.844 415 K CB 2.057 34.594 32.500 0.063 0.000 1.099 415 K HN 0.557 nan 8.250 nan 0.000 0.441 416 L N 2.336 123.620 121.223 0.102 0.000 2.341 416 L HA 0.526 4.863 4.340 -0.004 0.000 0.278 416 L C 0.025 177.054 176.870 0.266 0.000 1.005 416 L CA -0.973 53.957 54.840 0.150 0.000 0.818 416 L CB 1.835 43.929 42.059 0.059 0.000 1.259 416 L HN 0.674 nan 8.230 nan 0.000 0.418 417 A N 4.622 127.560 122.820 0.196 0.000 2.286 417 A HA 0.806 5.123 4.320 -0.004 0.000 0.286 417 A C -2.482 175.141 177.584 0.065 0.000 1.097 417 A CA -1.407 50.707 52.037 0.128 0.000 0.821 417 A CB 0.337 19.370 19.000 0.055 0.000 1.076 417 A HN 0.412 nan 8.150 nan 0.000 0.490 418 P HA 0.348 nan 4.420 nan 0.000 0.276 418 P C 0.053 177.222 177.300 -0.218 0.000 1.261 418 P CA -0.421 62.458 63.100 -0.368 0.000 0.800 418 P CB 0.451 31.937 31.700 -0.357 0.000 1.066 419 V N 0.000 119.761 119.914 -0.255 0.000 2.409 419 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 419 V CA 0.000 62.199 62.300 -0.169 0.000 1.235 419 V CB 0.000 31.711 31.823 -0.187 0.000 1.184 419 V HN 0.000 nan 8.190 nan 0.000 0.556