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 2vk1_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGAFNL SLLDKIYEVE GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARIKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSISAQAKQL LLHHTLGNGD FTVFHRMSAN ISETTAMITD IATAPAEIDR DATA SEQUENCE CIRTTYVTQR PVYLGLPANL VDLNVPAKLL QTPIDMSLKP NDAESEKEVI DATA SEQUENCE DTILVLDKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTAIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIEKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLTAATNA KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.024 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 E N 0.825 121.039 120.200 0.023 0.000 2.256 3 E HA 0.741 5.091 4.350 0.001 0.000 0.267 3 E C -1.471 175.150 176.600 0.035 0.000 0.892 3 E CA -0.602 55.813 56.400 0.024 0.000 0.775 3 E CB 2.835 32.542 29.700 0.013 0.000 1.207 3 E HN 0.260 nan 8.360 nan 0.000 0.420 4 I N 1.035 121.632 120.570 0.046 0.000 2.769 4 I HA 0.247 4.417 4.170 0.001 0.000 0.298 4 I C -0.240 175.910 176.117 0.056 0.000 1.128 4 I CA -0.502 60.837 61.300 0.064 0.000 1.031 4 I CB 2.132 40.194 38.000 0.104 0.000 1.235 4 I HN 0.620 nan 8.210 nan 0.000 0.423 5 T N 3.477 118.064 114.554 0.056 0.000 2.900 5 T HA 0.087 4.438 4.350 0.001 0.000 0.307 5 T C 1.015 175.749 174.700 0.057 0.000 1.065 5 T CA -0.422 61.703 62.100 0.041 0.000 1.105 5 T CB 1.100 69.993 68.868 0.041 0.000 0.979 5 T HN 0.601 nan 8.240 nan 0.000 0.544 6 L N 2.798 124.027 121.223 0.011 0.000 2.042 6 L HA 0.120 4.461 4.340 0.001 0.000 0.210 6 L C 2.571 179.463 176.870 0.036 0.000 1.076 6 L CA 2.548 57.383 54.840 -0.009 0.000 0.749 6 L CB -1.356 40.662 42.059 -0.069 0.000 0.893 6 L HN 0.980 nan 8.230 nan 0.000 0.432 7 G N -0.921 107.894 108.800 0.025 0.000 2.446 7 G HA2 -0.359 3.601 3.960 0.001 0.000 0.217 7 G HA3 -0.359 3.601 3.960 0.001 0.000 0.217 7 G C 1.741 176.695 174.900 0.091 0.000 1.168 7 G CA 0.965 46.082 45.100 0.029 0.000 0.771 7 G HN 0.436 nan 8.290 nan 0.000 0.551 8 K N -0.778 119.708 120.400 0.144 0.000 2.097 8 K HA -0.125 4.195 4.320 0.001 0.000 0.205 8 K C 2.150 178.830 176.600 0.133 0.000 1.050 8 K CA 1.017 57.413 56.287 0.182 0.000 0.938 8 K CB -0.339 32.238 32.500 0.128 0.000 0.718 8 K HN 0.369 nan 8.250 nan 0.000 0.442 9 Y N 1.456 121.747 120.300 -0.016 0.000 2.114 9 Y HA -0.315 4.236 4.550 0.001 0.000 0.282 9 Y C 1.963 177.801 175.900 -0.102 0.000 1.165 9 Y CA 1.762 59.836 58.100 -0.044 0.000 1.148 9 Y CB -0.451 37.980 38.460 -0.049 0.000 0.972 9 Y HN 0.119 nan 8.280 nan 0.000 0.504 10 L N -0.361 120.843 121.223 -0.031 0.000 1.990 10 L HA -0.255 4.085 4.340 0.001 0.000 0.213 10 L C 2.019 178.642 176.870 -0.411 0.000 1.072 10 L CA 2.075 56.734 54.840 -0.302 0.000 0.755 10 L CB -1.168 40.562 42.059 -0.548 0.000 0.889 10 L HN 0.239 nan 8.230 nan 0.000 0.432 11 F N -0.121 119.795 119.950 -0.057 0.000 2.259 11 F HA -0.077 4.450 4.527 0.001 0.000 0.298 11 F C 2.497 178.236 175.800 -0.102 0.000 1.088 11 F CA 0.953 58.905 58.000 -0.079 0.000 1.358 11 F CB -0.791 38.161 39.000 -0.079 0.000 1.040 11 F HN 0.126 nan 8.300 nan 0.000 0.505 12 E N 0.312 120.515 120.200 0.005 0.000 2.058 12 E HA -0.176 4.175 4.350 0.001 0.000 0.194 12 E C 2.407 178.915 176.600 -0.153 0.000 0.997 12 E CA 0.862 57.215 56.400 -0.079 0.000 0.801 12 E CB -0.280 29.345 29.700 -0.124 0.000 0.746 12 E HN 0.246 nan 8.360 nan 0.000 0.450 13 R N 0.645 120.981 120.500 -0.273 0.000 2.073 13 R HA -0.040 4.301 4.340 0.001 0.000 0.234 13 R C 2.647 178.870 176.300 -0.128 0.000 1.134 13 R CA 0.667 56.615 56.100 -0.253 0.000 0.952 13 R CB -1.107 28.998 30.300 -0.326 0.000 0.850 13 R HN 0.247 nan 8.270 nan 0.000 0.433 14 L N 0.734 121.904 121.223 -0.089 0.000 2.042 14 L HA -0.191 4.149 4.340 0.001 0.000 0.210 14 L C 2.649 179.513 176.870 -0.009 0.000 1.076 14 L CA 1.529 56.354 54.840 -0.025 0.000 0.749 14 L CB -0.488 41.587 42.059 0.026 0.000 0.893 14 L HN 0.197 nan 8.230 nan 0.000 0.432 15 K N 0.116 120.514 120.400 -0.003 0.000 2.074 15 K HA -0.256 4.064 4.320 0.001 0.000 0.209 15 K C 2.125 178.708 176.600 -0.027 0.000 1.048 15 K CA 1.662 57.945 56.287 -0.007 0.000 0.926 15 K CB -0.043 32.455 32.500 -0.004 0.000 0.713 15 K HN 0.372 nan 8.250 nan 0.000 0.444 16 Q N -0.083 119.686 119.800 -0.052 0.000 2.170 16 Q HA -0.100 4.240 4.340 0.001 0.000 0.203 16 Q C 1.608 177.567 176.000 -0.069 0.000 0.976 16 Q CA 1.478 57.244 55.803 -0.062 0.000 0.858 16 Q CB 0.186 28.875 28.738 -0.082 0.000 0.907 16 Q HN 0.362 nan 8.270 nan 0.000 0.433 17 V N -2.319 117.551 119.914 -0.073 0.000 3.249 17 V HA 0.268 4.389 4.120 0.001 0.000 0.338 17 V C 0.074 176.125 176.094 -0.070 0.000 1.363 17 V CA 0.088 62.325 62.300 -0.106 0.000 1.205 17 V CB -0.184 31.564 31.823 -0.126 0.000 1.164 17 V HN 0.351 nan 8.190 nan 0.000 0.458 18 N N -0.420 118.262 118.700 -0.030 0.000 2.776 18 N HA -0.159 4.582 4.740 0.001 0.000 0.250 18 N C -0.361 175.198 175.510 0.082 0.000 1.112 18 N CA 1.050 54.103 53.050 0.005 0.000 0.733 18 N CB -1.559 36.915 38.487 -0.022 0.000 1.097 18 N HN 0.539 nan 8.380 nan 0.000 0.558 19 V N 1.227 121.194 119.914 0.089 0.000 2.348 19 V HA 0.294 4.415 4.120 0.001 0.000 0.270 19 V C 0.972 177.095 176.094 0.048 0.000 1.037 19 V CA -0.262 62.127 62.300 0.148 0.000 0.872 19 V CB 1.324 33.206 31.823 0.098 0.000 1.002 19 V HN 0.297 nan 8.190 nan 0.000 0.464 20 N N 1.961 120.694 118.700 0.054 0.000 2.273 20 N HA 0.102 4.842 4.740 0.001 0.000 0.192 20 N C 0.142 175.491 175.510 -0.269 0.000 1.132 20 N CA 0.043 53.059 53.050 -0.056 0.000 0.887 20 N CB 0.855 39.350 38.487 0.013 0.000 1.048 20 N HN 0.588 nan 8.380 nan 0.000 0.490 21 T N 0.590 114.825 114.554 -0.532 0.000 2.829 21 T HA 0.535 4.886 4.350 0.001 0.000 0.280 21 T C -0.704 173.332 174.700 -1.107 0.000 0.999 21 T CA -0.529 60.972 62.100 -0.998 0.000 0.983 21 T CB 2.564 70.542 68.868 -1.483 0.000 0.968 21 T HN -0.330 nan 8.240 nan 0.000 0.446 22 V N 3.770 123.100 119.914 -0.974 0.000 2.448 22 V HA 0.564 4.685 4.120 0.001 0.000 0.295 22 V C -0.837 174.661 176.094 -0.994 0.000 1.025 22 V CA -0.872 61.047 62.300 -0.637 0.000 0.859 22 V CB 0.966 32.763 31.823 -0.043 0.000 0.988 22 V HN 0.751 nan 8.190 nan 0.000 0.431 23 F N 2.096 121.781 119.950 -0.441 0.000 2.411 23 F HA 0.943 5.470 4.527 0.001 0.000 0.324 23 F C 0.988 176.488 175.800 -0.501 0.000 1.086 23 F CA 0.496 58.168 58.000 -0.548 0.000 1.028 23 F CB 1.693 40.488 39.000 -0.341 0.000 1.284 23 F HN 0.828 nan 8.300 nan 0.000 0.501 24 G N 0.188 108.806 108.800 -0.304 0.000 2.331 24 G HA2 0.270 4.230 3.960 0.001 0.000 0.402 24 G HA3 0.270 4.230 3.960 0.001 0.000 0.402 24 G C -2.394 172.509 174.900 0.005 0.000 1.275 24 G CA -1.198 43.875 45.100 -0.044 0.000 1.003 24 G HN 0.551 nan 8.290 nan 0.000 0.500 25 L N 1.581 123.008 121.223 0.341 0.000 2.388 25 L HA 0.719 5.060 4.340 0.001 0.000 0.264 25 L C -1.938 175.204 176.870 0.454 0.000 0.998 25 L CA -1.608 53.489 54.840 0.429 0.000 0.817 25 L CB 2.631 44.815 42.059 0.209 0.000 1.338 25 L HN 0.558 nan 8.230 nan 0.000 0.414 26 P HA 0.442 nan 4.420 nan 0.000 0.274 26 P C -0.779 176.603 177.300 0.137 0.000 1.237 26 P CA -0.280 62.912 63.100 0.155 0.000 0.793 26 P CB 1.391 33.132 31.700 0.069 0.000 0.977 27 G N -1.015 107.849 108.800 0.108 0.000 2.698 27 G HA2 0.442 4.402 3.960 0.001 0.000 0.293 27 G HA3 0.442 4.402 3.960 0.001 0.000 0.293 27 G C 0.601 175.540 174.900 0.064 0.000 1.437 27 G CA -0.096 45.078 45.100 0.122 0.000 0.852 27 G HN 0.380 nan 8.290 nan 0.000 0.499 28 A N 0.182 122.999 122.820 -0.004 0.000 1.927 28 A HA -0.041 4.280 4.320 0.001 0.000 0.220 28 A C 1.858 179.382 177.584 -0.100 0.000 1.185 28 A CA 2.055 54.022 52.037 -0.118 0.000 0.639 28 A CB -0.619 18.246 19.000 -0.226 0.000 0.820 28 A HN 0.667 nan 8.150 nan 0.000 0.451 29 F N 0.474 120.504 119.950 0.134 0.000 2.699 29 F HA -0.026 4.501 4.527 0.001 0.000 0.298 29 F C 1.730 177.563 175.800 0.056 0.000 1.154 29 F CA 1.133 59.184 58.000 0.085 0.000 1.457 29 F CB -0.378 38.685 39.000 0.105 0.000 1.106 29 F HN 0.582 nan 8.300 nan 0.000 0.585 30 N N -0.914 117.897 118.700 0.185 0.000 2.159 30 N HA 0.044 4.784 4.740 0.001 0.000 0.217 30 N C 1.067 176.578 175.510 0.003 0.000 1.223 30 N CA 0.167 53.274 53.050 0.095 0.000 0.896 30 N CB -0.886 37.660 38.487 0.097 0.000 1.064 30 N HN 0.220 nan 8.380 nan 0.000 0.518 31 L N -0.264 120.956 121.223 -0.006 0.000 2.042 31 L HA -0.103 4.237 4.340 0.001 0.000 0.210 31 L C 2.360 179.197 176.870 -0.055 0.000 1.076 31 L CA 1.582 56.388 54.840 -0.057 0.000 0.749 31 L CB -0.646 41.392 42.059 -0.035 0.000 0.893 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 S N 0.041 115.733 115.700 -0.014 0.000 2.402 32 S HA -0.159 4.312 4.470 0.001 0.000 0.229 32 S C 1.898 176.497 174.600 -0.001 0.000 1.021 32 S CA 1.029 59.226 58.200 -0.005 0.000 0.974 32 S CB -0.171 63.037 63.200 0.013 0.000 0.800 32 S HN 0.284 nan 8.310 nan 0.000 0.484 33 L N 1.787 123.017 121.223 0.012 0.000 2.017 33 L HA 0.076 4.416 4.340 0.001 0.000 0.208 33 L C 2.054 178.944 176.870 0.034 0.000 1.073 33 L CA 1.715 56.595 54.840 0.066 0.000 0.745 33 L CB -0.675 41.428 42.059 0.073 0.000 0.894 33 L HN 0.369 nan 8.230 nan 0.000 0.432 34 L N -0.707 120.423 121.223 -0.155 0.000 2.127 34 L HA -0.224 4.116 4.340 0.001 0.000 0.211 34 L C 2.195 178.763 176.870 -0.504 0.000 1.089 34 L CA 1.144 55.711 54.840 -0.456 0.000 0.757 34 L CB -1.023 40.621 42.059 -0.691 0.000 0.899 34 L HN 0.284 nan 8.230 nan 0.000 0.434 35 D N 0.458 120.717 120.400 -0.235 0.000 2.172 35 D HA -0.183 4.457 4.640 0.001 0.000 0.196 35 D C 2.105 178.300 176.300 -0.175 0.000 0.999 35 D CA 1.123 55.058 54.000 -0.108 0.000 0.856 35 D CB -0.087 40.710 40.800 -0.006 0.000 0.934 35 D HN 0.254 nan 8.370 nan 0.000 0.453 36 K N 0.337 120.641 120.400 -0.159 0.000 2.283 36 K HA -0.014 4.306 4.320 0.001 0.000 0.202 36 K C 2.296 178.693 176.600 -0.338 0.000 1.048 36 K CA 0.118 56.358 56.287 -0.078 0.000 0.948 36 K CB -0.125 32.494 32.500 0.199 0.000 0.742 36 K HN 0.323 nan 8.250 nan 0.000 0.458 37 I N 0.489 120.517 120.570 -0.903 0.000 2.194 37 I HA -0.313 3.857 4.170 0.001 0.000 0.246 37 I C 1.804 177.600 176.117 -0.534 0.000 1.093 37 I CA 1.510 62.152 61.300 -1.097 0.000 1.355 37 I CB -0.497 36.748 38.000 -1.257 0.000 1.046 37 I HN 0.043 nan 8.210 nan 0.000 0.413 38 Y N 0.854 121.023 120.300 -0.219 0.000 2.571 38 Y HA -0.102 4.449 4.550 0.001 0.000 0.294 38 Y C 2.179 178.036 175.900 -0.072 0.000 1.141 38 Y CA 0.467 58.500 58.100 -0.112 0.000 1.308 38 Y CB -0.850 37.557 38.460 -0.089 0.000 1.002 38 Y HN 0.288 nan 8.280 nan 0.000 0.551 39 E N -0.429 119.789 120.200 0.031 0.000 2.478 39 E HA 0.076 4.426 4.350 0.001 0.000 0.194 39 E C -0.341 176.275 176.600 0.028 0.000 1.045 39 E CA 0.154 56.577 56.400 0.039 0.000 0.868 39 E CB 0.372 30.095 29.700 0.039 0.000 0.885 39 E HN 0.031 nan 8.360 nan 0.000 0.505 40 V N 2.202 122.119 119.914 0.004 0.000 2.378 40 V HA 0.083 4.204 4.120 0.001 0.000 0.288 40 V C 0.099 176.198 176.094 0.008 0.000 1.016 40 V CA -0.817 61.490 62.300 0.012 0.000 0.840 40 V CB 1.563 33.403 31.823 0.027 0.000 0.994 40 V HN 0.092 nan 8.190 nan 0.000 0.431 41 E N 3.214 123.426 120.200 0.019 0.000 2.415 41 E HA 0.261 4.612 4.350 0.001 0.000 0.263 41 E C 1.154 177.762 176.600 0.014 0.000 0.995 41 E CA 1.116 57.530 56.400 0.022 0.000 0.915 41 E CB 0.825 30.538 29.700 0.022 0.000 0.951 41 E HN 1.110 nan 8.360 nan 0.000 0.449 42 G N 4.108 112.920 108.800 0.019 0.000 2.137 42 G HA2 -0.190 3.770 3.960 0.001 0.000 0.237 42 G HA3 -0.190 3.770 3.960 0.001 0.000 0.237 42 G C -0.018 174.870 174.900 -0.019 0.000 1.002 42 G CA 0.228 45.334 45.100 0.009 0.000 0.702 42 G HN 0.358 nan 8.290 nan 0.000 0.515 43 M N -0.020 119.559 119.600 -0.035 0.000 2.383 43 M HA 0.600 5.080 4.480 0.001 0.000 0.325 43 M C 0.428 176.663 176.300 -0.109 0.000 1.092 43 M CA -0.731 54.509 55.300 -0.099 0.000 0.961 43 M CB 1.810 34.332 32.600 -0.130 0.000 1.672 43 M HN 0.562 nan 8.290 nan 0.000 0.438 44 R N 1.051 121.430 120.500 -0.201 0.000 2.836 44 R HA 0.618 4.958 4.340 0.001 0.000 0.269 44 R C -1.664 174.497 176.300 -0.231 0.000 1.010 44 R CA -0.886 55.126 56.100 -0.147 0.000 0.930 44 R CB 2.216 32.372 30.300 -0.241 0.000 1.218 44 R HN 0.815 nan 8.270 nan 0.000 0.473 45 W N 2.347 123.508 121.300 -0.230 0.000 2.329 45 W HA 0.408 5.068 4.660 0.001 0.000 0.312 45 W C -0.085 176.363 176.519 -0.120 0.000 1.054 45 W CA -0.364 56.837 57.345 -0.241 0.000 1.245 45 W CB 1.906 31.303 29.460 -0.106 0.000 1.255 45 W HN 0.953 nan 8.180 nan 0.000 0.436 46 A N 4.452 126.722 122.820 -0.915 0.000 1.883 46 A HA 0.075 4.395 4.320 0.001 0.000 0.217 46 A C 1.491 179.030 177.584 -0.075 0.000 1.186 46 A CA 1.813 53.487 52.037 -0.605 0.000 0.624 46 A CB -1.212 17.370 19.000 -0.696 0.000 0.822 46 A HN 1.581 nan 8.150 nan 0.000 0.444 47 G N -0.359 108.077 108.800 -0.608 0.000 2.452 47 G HA2 -0.202 3.758 3.960 0.001 0.000 0.275 47 G HA3 -0.202 3.758 3.960 0.001 0.000 0.275 47 G C -0.385 174.497 174.900 -0.031 0.000 1.131 47 G CA 0.126 45.148 45.100 -0.130 0.000 1.031 47 G HN 0.702 nan 8.290 nan 0.000 0.511 48 N N -0.349 118.271 118.700 -0.133 0.000 2.415 48 N HA 0.496 5.237 4.740 0.001 0.000 0.248 48 N C 1.552 177.072 175.510 0.016 0.000 1.271 48 N CA 0.450 53.491 53.050 -0.015 0.000 0.913 48 N CB 0.734 39.205 38.487 -0.027 0.000 1.129 48 N HN 0.558 nan 8.380 nan 0.000 0.444 49 A N 0.958 123.781 122.820 0.005 0.000 2.081 49 A HA 0.025 4.346 4.320 0.001 0.000 0.214 49 A C 0.275 177.860 177.584 0.002 0.000 1.158 49 A CA 0.944 52.973 52.037 -0.013 0.000 0.724 49 A CB -0.558 18.396 19.000 -0.077 0.000 0.826 49 A HN 0.865 nan 8.150 nan 0.000 0.463 50 N N -2.737 115.965 118.700 0.004 0.000 2.927 50 N HA 0.304 5.045 4.740 0.001 0.000 0.248 50 N C -0.410 175.090 175.510 -0.016 0.000 1.443 50 N CA -0.392 52.661 53.050 0.005 0.000 0.870 50 N CB 0.369 38.862 38.487 0.009 0.000 1.444 50 N HN -0.159 nan 8.380 nan 0.000 0.519 51 E N -0.339 119.846 120.200 -0.024 0.000 2.107 51 E HA 0.020 4.370 4.350 0.001 0.000 0.191 51 E C 1.383 177.906 176.600 -0.129 0.000 0.982 51 E CA 0.685 57.054 56.400 -0.051 0.000 0.809 51 E CB -0.139 29.544 29.700 -0.029 0.000 0.756 51 E HN 0.506 nan 8.360 nan 0.000 0.459 52 L N 1.248 122.377 121.223 -0.157 0.000 2.017 52 L HA -0.180 4.161 4.340 0.001 0.000 0.208 52 L C 1.345 177.936 176.870 -0.466 0.000 1.073 52 L CA 1.813 56.454 54.840 -0.332 0.000 0.745 52 L CB -0.589 41.307 42.059 -0.271 0.000 0.894 52 L HN 0.060 nan 8.230 nan 0.000 0.432 53 N N 0.232 118.818 118.700 -0.190 0.000 2.166 53 N HA -0.122 4.618 4.740 0.001 0.000 0.186 53 N C 1.858 177.337 175.510 -0.052 0.000 1.019 53 N CA 1.496 54.532 53.050 -0.023 0.000 0.856 53 N CB -0.610 37.909 38.487 0.053 0.000 0.993 53 N HN 0.525 nan 8.380 nan 0.000 0.426 54 A N 1.028 123.795 122.820 -0.088 0.000 1.883 54 A HA -0.048 4.272 4.320 0.001 0.000 0.217 54 A C 2.372 179.850 177.584 -0.177 0.000 1.186 54 A CA 2.128 54.108 52.037 -0.094 0.000 0.624 54 A CB -0.943 18.027 19.000 -0.050 0.000 0.822 54 A HN 0.327 nan 8.150 nan 0.000 0.444 55 A N -1.360 121.347 122.820 -0.188 0.000 1.877 55 A HA -0.048 4.273 4.320 0.001 0.000 0.216 55 A C 2.088 179.660 177.584 -0.019 0.000 1.186 55 A CA 1.587 53.522 52.037 -0.171 0.000 0.620 55 A CB -0.819 18.044 19.000 -0.227 0.000 0.822 55 A HN 0.539 nan 8.150 nan 0.000 0.443 56 Y N 0.010 120.309 120.300 -0.002 0.000 2.165 56 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 56 Y C 2.973 178.787 175.900 -0.144 0.000 1.155 56 Y CA 0.412 58.553 58.100 0.069 0.000 1.164 56 Y CB -1.235 37.257 38.460 0.054 0.000 0.978 56 Y HN 0.341 nan 8.280 nan 0.000 0.513 57 A N -0.097 122.639 122.820 -0.141 0.000 1.898 57 A HA -0.059 4.261 4.320 0.001 0.000 0.216 57 A C 2.521 179.618 177.584 -0.811 0.000 1.181 57 A CA 1.816 53.562 52.037 -0.484 0.000 0.620 57 A CB -1.156 17.473 19.000 -0.618 0.000 0.819 57 A HN 0.370 nan 8.150 nan 0.000 0.442 58 A N -0.201 122.137 122.820 -0.804 0.000 1.972 58 A HA -0.202 4.118 4.320 0.001 0.000 0.219 58 A C 1.935 179.469 177.584 -0.084 0.000 1.169 58 A CA 1.920 53.663 52.037 -0.491 0.000 0.635 58 A CB -0.525 18.377 19.000 -0.163 0.000 0.810 58 A HN 0.576 nan 8.150 nan 0.000 0.446 59 D N -0.125 120.277 120.400 0.004 0.000 2.084 59 D HA -0.101 4.540 4.640 0.001 0.000 0.194 59 D C 2.121 178.510 176.300 0.148 0.000 0.990 59 D CA 1.754 55.848 54.000 0.157 0.000 0.826 59 D CB -0.594 40.416 40.800 0.351 0.000 0.971 59 D HN 0.296 nan 8.370 nan 0.000 0.453 60 G N -0.713 108.134 108.800 0.079 0.000 2.440 60 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 60 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 60 G C 1.698 176.618 174.900 0.034 0.000 1.154 60 G CA 1.040 46.154 45.100 0.023 0.000 0.767 60 G HN 0.401 nan 8.290 nan 0.000 0.552 61 Y N 1.911 122.169 120.300 -0.069 0.000 2.181 61 Y HA 0.021 4.571 4.550 0.001 0.000 0.288 61 Y C 2.939 178.853 175.900 0.024 0.000 1.146 61 Y CA 1.437 59.554 58.100 0.030 0.000 1.164 61 Y CB -0.313 38.256 38.460 0.181 0.000 0.982 61 Y HN 0.251 nan 8.280 nan 0.000 0.515 62 A N 0.515 123.467 122.820 0.221 0.000 1.933 62 A HA -0.208 4.113 4.320 0.001 0.000 0.218 62 A C 2.266 179.861 177.584 0.018 0.000 1.175 62 A CA 1.845 53.972 52.037 0.149 0.000 0.628 62 A CB -0.609 18.485 19.000 0.157 0.000 0.814 62 A HN 0.544 nan 8.150 nan 0.000 0.444 63 R N -0.709 119.785 120.500 -0.009 0.000 2.096 63 R HA -0.065 4.276 4.340 0.001 0.000 0.235 63 R C 1.768 177.860 176.300 -0.346 0.000 1.127 63 R CA 1.426 57.491 56.100 -0.059 0.000 0.968 63 R CB -0.259 30.067 30.300 0.043 0.000 0.861 63 R HN 0.466 nan 8.270 nan 0.000 0.440 64 I N 0.192 120.511 120.570 -0.418 0.000 2.494 64 I HA -0.080 4.091 4.170 0.001 0.000 0.250 64 I C 1.986 177.898 176.117 -0.342 0.000 1.112 64 I CA 1.210 62.194 61.300 -0.526 0.000 1.438 64 I CB -0.554 37.178 38.000 -0.447 0.000 1.111 64 I HN -0.021 nan 8.210 nan 0.000 0.431 65 K N 0.171 120.361 120.400 -0.350 0.000 2.211 65 K HA 0.159 4.480 4.320 0.001 0.000 0.201 65 K C 1.365 177.916 176.600 -0.082 0.000 1.052 65 K CA 1.236 57.340 56.287 -0.304 0.000 0.973 65 K CB 0.379 32.499 32.500 -0.634 0.000 0.766 65 K HN 0.351 nan 8.250 nan 0.000 0.466 66 G N -0.512 108.293 108.800 0.010 0.000 3.033 66 G HA2 -0.119 3.842 3.960 0.001 0.000 0.196 66 G HA3 -0.119 3.842 3.960 0.001 0.000 0.196 66 G C 0.021 175.085 174.900 0.273 0.000 1.078 66 G CA 0.079 45.295 45.100 0.193 0.000 0.805 66 G HN 0.327 nan 8.290 nan 0.000 0.472 67 M N -0.656 119.090 119.600 0.242 0.000 3.008 67 M HA 0.802 5.282 4.480 0.001 0.000 0.271 67 M C -0.588 175.900 176.300 0.314 0.000 1.265 67 M CA -0.130 55.325 55.300 0.258 0.000 0.817 67 M CB 1.800 34.577 32.600 0.294 0.000 1.638 67 M HN 1.111 nan 8.290 nan 0.000 0.479 68 S N -0.213 115.646 115.700 0.265 0.000 2.671 68 S HA 0.847 5.318 4.470 0.001 0.000 0.277 68 S C -1.611 173.085 174.600 0.160 0.000 1.165 68 S CA -0.741 57.621 58.200 0.271 0.000 0.822 68 S CB 1.815 65.208 63.200 0.322 0.000 1.150 68 S HN 1.272 nan 8.310 nan 0.000 0.479 69 C N 1.641 121.015 119.300 0.122 0.000 2.535 69 C HA 0.811 5.271 4.460 0.001 0.000 0.319 69 C C -0.803 174.279 174.990 0.153 0.000 1.171 69 C CA -0.568 58.519 59.018 0.114 0.000 1.394 69 C CB -0.120 27.668 27.740 0.080 0.000 1.990 69 C HN 0.972 nan 8.230 nan 0.000 0.466 70 I N 6.703 127.363 120.570 0.151 0.000 2.509 70 I HA 0.667 4.838 4.170 0.001 0.000 0.293 70 I C -1.180 175.073 176.117 0.226 0.000 1.020 70 I CA -0.859 60.532 61.300 0.152 0.000 1.088 70 I CB 1.373 39.384 38.000 0.019 0.000 1.267 70 I HN 0.668 nan 8.210 nan 0.000 0.430 71 I N 6.859 127.604 120.570 0.291 0.000 2.406 71 I HA 0.418 4.589 4.170 0.001 0.000 0.290 71 I C -0.013 176.310 176.117 0.343 0.000 0.999 71 I CA -0.299 61.200 61.300 0.332 0.000 1.124 71 I CB 2.063 40.297 38.000 0.389 0.000 1.289 71 I HN 0.633 nan 8.210 nan 0.000 0.441 72 T N 0.540 115.272 114.554 0.296 0.000 2.831 72 T HA 0.470 4.821 4.350 0.001 0.000 0.287 72 T C -0.367 174.456 174.700 0.204 0.000 1.070 72 T CA -0.722 61.534 62.100 0.260 0.000 1.010 72 T CB 2.093 71.140 68.868 0.299 0.000 1.264 72 T HN 0.423 nan 8.240 nan 0.000 0.532 73 T N 0.268 114.932 114.554 0.183 0.000 2.895 73 T HA 0.529 4.879 4.350 0.001 0.000 0.283 73 T C -0.649 174.180 174.700 0.214 0.000 1.014 73 T CA -0.772 61.472 62.100 0.240 0.000 1.037 73 T CB 0.177 69.197 68.868 0.253 0.000 1.006 73 T HN 0.533 nan 8.240 nan 0.000 0.468 74 F N 3.820 123.864 119.950 0.156 0.000 2.604 74 F HA 0.279 4.807 4.527 0.000 0.000 0.390 74 F C 1.490 177.276 175.800 -0.024 0.000 1.053 74 F CA 2.006 60.057 58.000 0.085 0.000 1.256 74 F CB -0.236 38.757 39.000 -0.011 0.000 0.996 74 F HN 0.942 nan 8.300 nan 0.000 0.564 75 G N 3.799 112.075 108.800 -0.872 0.000 5.206 75 G HA2 -0.405 3.555 3.960 0.001 0.000 0.328 75 G HA3 -0.405 3.555 3.960 0.001 0.000 0.328 75 G C 1.048 175.529 174.900 -0.699 0.000 1.382 75 G CA 1.217 45.530 45.100 -1.311 0.000 0.994 75 G HN 1.569 nan 8.290 nan 0.000 0.800 76 V N -0.090 119.573 119.914 -0.419 0.000 2.515 76 V HA 0.330 4.450 4.120 0.001 0.000 0.250 76 V C 2.668 178.643 176.094 -0.198 0.000 1.058 76 V CA 2.610 64.727 62.300 -0.306 0.000 1.064 76 V CB -1.272 30.332 31.823 -0.363 0.000 0.675 76 V HN 1.474 nan 8.190 nan 0.000 0.461 77 G N 1.430 110.140 108.800 -0.151 0.000 2.439 77 G HA2 -0.145 3.815 3.960 0.001 0.000 0.212 77 G HA3 -0.145 3.815 3.960 0.001 0.000 0.212 77 G C 1.482 176.388 174.900 0.010 0.000 1.199 77 G CA 0.779 45.861 45.100 -0.029 0.000 0.807 77 G HN 0.739 nan 8.290 nan 0.000 0.537 78 E N 0.541 120.749 120.200 0.013 0.000 2.077 78 E HA -0.083 4.267 4.350 0.001 0.000 0.193 78 E C 2.394 179.034 176.600 0.067 0.000 0.989 78 E CA 0.804 57.294 56.400 0.149 0.000 0.800 78 E CB -0.516 29.235 29.700 0.085 0.000 0.746 78 E HN 0.414 nan 8.360 nan 0.000 0.452 79 L N 1.280 122.431 121.223 -0.119 0.000 2.093 79 L HA -0.114 4.226 4.340 0.001 0.000 0.208 79 L C 2.603 179.443 176.870 -0.050 0.000 1.085 79 L CA 1.143 55.922 54.840 -0.102 0.000 0.755 79 L CB -0.385 41.547 42.059 -0.212 0.000 0.904 79 L HN 0.164 nan 8.230 nan 0.000 0.435 80 S N 0.189 115.852 115.700 -0.062 0.000 2.400 80 S HA -0.154 4.317 4.470 0.001 0.000 0.232 80 S C 2.039 176.601 174.600 -0.063 0.000 1.025 80 S CA 1.232 59.403 58.200 -0.049 0.000 0.993 80 S CB -0.200 62.971 63.200 -0.048 0.000 0.808 80 S HN 0.513 nan 8.310 nan 0.000 0.478 81 A N 0.854 123.640 122.820 -0.057 0.000 2.169 81 A HA 0.249 4.569 4.320 0.001 0.000 0.212 81 A C 1.882 179.413 177.584 -0.088 0.000 1.153 81 A CA 0.327 52.290 52.037 -0.123 0.000 0.756 81 A CB -0.427 18.444 19.000 -0.215 0.000 0.813 81 A HN 0.434 nan 8.150 nan 0.000 0.471 82 L N -0.374 120.844 121.223 -0.008 0.000 2.131 82 L HA -0.190 4.151 4.340 0.001 0.000 0.210 82 L C 2.422 179.315 176.870 0.037 0.000 1.092 82 L CA 1.684 56.542 54.840 0.030 0.000 0.759 82 L CB -0.587 41.504 42.059 0.052 0.000 0.903 82 L HN 0.500 nan 8.230 nan 0.000 0.435 83 N N 0.557 119.304 118.700 0.078 0.000 2.244 83 N HA -0.125 4.616 4.740 0.001 0.000 0.183 83 N C 1.780 177.420 175.510 0.216 0.000 1.016 83 N CA 1.391 54.582 53.050 0.234 0.000 0.866 83 N CB -0.087 38.575 38.487 0.291 0.000 0.980 83 N HN 0.218 nan 8.380 nan 0.000 0.430 84 G N 0.590 109.404 108.800 0.023 0.000 2.394 84 G HA2 -0.109 3.852 3.960 0.001 0.000 0.214 84 G HA3 -0.109 3.852 3.960 0.001 0.000 0.214 84 G C 1.395 176.296 174.900 0.002 0.000 1.176 84 G CA 0.553 45.687 45.100 0.057 0.000 0.786 84 G HN 0.240 nan 8.290 nan 0.000 0.533 85 I N 2.084 122.622 120.570 -0.054 0.000 2.163 85 I HA -0.161 4.009 4.170 0.001 0.000 0.243 85 I C 3.263 179.302 176.117 -0.129 0.000 1.085 85 I CA 1.297 62.569 61.300 -0.047 0.000 1.347 85 I CB -1.391 36.622 38.000 0.021 0.000 1.044 85 I HN 0.258 nan 8.210 nan 0.000 0.408 86 A N 1.057 123.731 122.820 -0.243 0.000 1.902 86 A HA -0.110 4.210 4.320 0.001 0.000 0.217 86 A C 2.521 179.497 177.584 -1.013 0.000 1.181 86 A CA 1.916 53.621 52.037 -0.552 0.000 0.623 86 A CB -1.345 17.297 19.000 -0.596 0.000 0.818 86 A HN 0.441 nan 8.150 nan 0.000 0.443 87 G N -0.908 107.197 108.800 -1.157 0.000 2.422 87 G HA2 -0.111 3.849 3.960 0.001 0.000 0.218 87 G HA3 -0.111 3.849 3.960 0.001 0.000 0.218 87 G C 1.769 176.422 174.900 -0.413 0.000 1.146 87 G CA 1.263 45.691 45.100 -1.120 0.000 0.769 87 G HN 0.495 nan 8.290 nan 0.000 0.547 88 S N -0.520 115.046 115.700 -0.225 0.000 2.383 88 S HA -0.099 4.371 4.470 0.001 0.000 0.227 88 S C 1.916 176.462 174.600 -0.089 0.000 1.026 88 S CA 0.965 59.115 58.200 -0.084 0.000 0.981 88 S CB -0.379 62.817 63.200 -0.006 0.000 0.818 88 S HN 0.534 nan 8.310 nan 0.000 0.472 89 Y N 2.263 122.427 120.300 -0.226 0.000 2.163 89 Y HA -0.082 4.468 4.550 0.001 0.000 0.288 89 Y C 2.453 178.242 175.900 -0.185 0.000 1.136 89 Y CA 1.097 59.076 58.100 -0.203 0.000 1.147 89 Y CB -0.649 37.686 38.460 -0.208 0.000 0.987 89 Y HN 0.221 nan 8.280 nan 0.000 0.509 90 A N 0.152 122.931 122.820 -0.069 0.000 1.933 90 A HA -0.174 4.146 4.320 0.001 0.000 0.218 90 A C 1.851 179.490 177.584 0.093 0.000 1.175 90 A CA 1.947 53.991 52.037 0.012 0.000 0.628 90 A CB -0.497 18.500 19.000 -0.005 0.000 0.814 90 A HN 0.619 nan 8.150 nan 0.000 0.444 91 E N -0.991 119.229 120.200 0.034 0.000 2.463 91 E HA 0.075 4.425 4.350 0.001 0.000 0.193 91 E C -0.901 175.798 176.600 0.165 0.000 1.041 91 E CA -0.198 56.258 56.400 0.093 0.000 0.879 91 E CB -0.155 29.551 29.700 0.011 0.000 0.997 91 E HN 0.737 nan 8.360 nan 0.000 0.478 92 H N -0.400 118.593 119.070 -0.129 0.000 2.765 92 H HA -0.112 4.444 4.556 0.001 0.000 0.332 92 H C -0.809 174.426 175.328 -0.155 0.000 1.180 92 H CA 0.000 55.958 56.048 -0.150 0.000 1.142 92 H CB -1.729 27.978 29.762 -0.090 0.000 1.576 92 H HN -0.057 nan 8.280 nan 0.000 0.420 93 V N 0.222 120.119 119.914 -0.029 0.000 2.448 93 V HA 0.395 4.515 4.120 0.001 0.000 0.295 93 V C 1.051 177.145 176.094 -0.001 0.000 1.025 93 V CA -0.152 62.145 62.300 -0.005 0.000 0.859 93 V CB 2.052 33.901 31.823 0.043 0.000 0.988 93 V HN 0.564 nan 8.190 nan 0.000 0.431 94 G N 3.814 112.622 108.800 0.013 0.000 2.621 94 G HA2 0.453 4.413 3.960 0.001 0.000 0.306 94 G HA3 0.453 4.413 3.960 0.001 0.000 0.306 94 G C -0.471 174.489 174.900 0.100 0.000 0.893 94 G CA -0.062 45.068 45.100 0.050 0.000 1.486 94 G HN 0.518 nan 8.290 nan 0.000 0.477 95 V N 4.021 123.991 119.914 0.093 0.000 2.384 95 V HA 0.284 4.404 4.120 0.001 0.000 0.287 95 V C -0.100 176.066 176.094 0.120 0.000 1.020 95 V CA -0.934 61.430 62.300 0.107 0.000 0.850 95 V CB 1.609 33.479 31.823 0.079 0.000 0.987 95 V HN 0.584 nan 8.190 nan 0.000 0.436 96 L N 5.423 126.720 121.223 0.123 0.000 2.261 96 L HA 0.401 4.741 4.340 0.001 0.000 0.289 96 L C 0.020 176.980 176.870 0.149 0.000 1.059 96 L CA 0.290 55.202 54.840 0.119 0.000 0.816 96 L CB 0.260 42.371 42.059 0.087 0.000 1.191 96 L HN 0.737 nan 8.230 nan 0.000 0.431 97 H N 4.890 123.973 119.070 0.021 0.000 2.690 97 H HA 0.441 4.997 4.556 0.001 0.000 0.289 97 H C -1.125 174.115 175.328 -0.147 0.000 1.089 97 H CA -0.945 55.091 56.048 -0.020 0.000 1.299 97 H CB 0.852 30.629 29.762 0.026 0.000 1.405 97 H HN 0.492 nan 8.280 nan 0.000 0.463 98 V N 6.595 126.541 119.914 0.053 0.000 2.439 98 V HA 0.159 4.280 4.120 0.001 0.000 0.282 98 V C -0.115 175.884 176.094 -0.158 0.000 1.039 98 V CA -0.627 61.597 62.300 -0.128 0.000 0.913 98 V CB 1.428 33.229 31.823 -0.038 0.000 0.983 98 V HN 0.486 nan 8.190 nan 0.000 0.460 99 V N 3.663 123.381 119.914 -0.327 0.000 2.444 99 V HA 0.577 4.697 4.120 0.001 0.000 0.294 99 V C 0.711 176.773 176.094 -0.053 0.000 1.022 99 V CA -0.555 61.621 62.300 -0.208 0.000 0.850 99 V CB 1.778 33.378 31.823 -0.371 0.000 0.992 99 V HN 0.971 nan 8.190 nan 0.000 0.426 100 G N 3.862 112.704 108.800 0.070 0.000 2.354 100 G HA2 0.498 4.459 3.960 0.001 0.000 0.266 100 G HA3 0.498 4.459 3.960 0.001 0.000 0.266 100 G C -0.217 174.776 174.900 0.154 0.000 1.242 100 G CA 0.095 45.268 45.100 0.122 0.000 0.923 100 G HN 0.983 nan 8.290 nan 0.000 0.476 101 V N 0.875 120.797 119.914 0.013 0.000 3.113 101 V HA 0.810 4.930 4.120 0.001 0.000 0.316 101 V C -2.648 173.135 176.094 -0.519 0.000 1.125 101 V CA -2.995 59.175 62.300 -0.216 0.000 1.026 101 V CB 2.170 33.974 31.823 -0.031 0.000 1.080 101 V HN 0.472 nan 8.190 nan 0.000 0.444 102 P HA 0.174 nan 4.420 nan 0.000 0.268 102 P C 0.011 177.078 177.300 -0.388 0.000 1.208 102 P CA 0.247 62.882 63.100 -0.775 0.000 0.777 102 P CB 0.308 31.477 31.700 -0.886 0.000 0.875 103 S N 2.376 117.961 115.700 -0.191 0.000 2.569 103 S HA 0.017 4.487 4.470 0.001 0.000 0.274 103 S C 1.498 175.962 174.600 -0.227 0.000 1.353 103 S CA -0.342 57.770 58.200 -0.146 0.000 1.023 103 S CB -0.145 63.016 63.200 -0.065 0.000 0.876 103 S HN 0.213 nan 8.310 nan 0.000 0.540 104 I N 2.277 122.745 120.570 -0.170 0.000 2.194 104 I HA -0.198 3.973 4.170 0.001 0.000 0.246 104 I C 2.851 178.864 176.117 -0.173 0.000 1.093 104 I CA 2.076 63.273 61.300 -0.171 0.000 1.355 104 I CB -2.339 35.595 38.000 -0.111 0.000 1.046 104 I HN 0.954 nan 8.210 nan 0.000 0.413 105 S N 1.493 117.116 115.700 -0.128 0.000 2.368 105 S HA -0.088 4.383 4.470 0.001 0.000 0.224 105 S C 2.271 176.792 174.600 -0.131 0.000 1.029 105 S CA 0.965 59.102 58.200 -0.105 0.000 0.988 105 S CB -0.732 62.430 63.200 -0.063 0.000 0.838 105 S HN 0.417 nan 8.310 nan 0.000 0.462 106 A N 1.786 124.509 122.820 -0.163 0.000 1.940 106 A HA -0.141 4.179 4.320 0.001 0.000 0.219 106 A C 2.354 179.723 177.584 -0.358 0.000 1.176 106 A CA 1.562 53.491 52.037 -0.181 0.000 0.631 106 A CB -0.794 18.119 19.000 -0.144 0.000 0.814 106 A HN 0.649 nan 8.150 nan 0.000 0.446 107 Q N -0.941 118.497 119.800 -0.604 0.000 2.167 107 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 107 Q C 2.376 178.154 176.000 -0.370 0.000 0.970 107 Q CA 1.181 56.419 55.803 -0.942 0.000 0.855 107 Q CB -0.283 27.953 28.738 -0.838 0.000 0.911 107 Q HN 0.705 nan 8.270 nan 0.000 0.438 108 A N 1.452 124.140 122.820 -0.219 0.000 1.898 108 A HA -0.112 4.208 4.320 0.001 0.000 0.214 108 A C 1.731 179.288 177.584 -0.045 0.000 1.183 108 A CA 0.951 52.927 52.037 -0.100 0.000 0.622 108 A CB -0.107 18.842 19.000 -0.085 0.000 0.824 108 A HN 0.127 nan 8.150 nan 0.000 0.444 109 K N 0.539 120.912 120.400 -0.046 0.000 2.555 109 K HA -0.031 4.289 4.320 0.001 0.000 0.193 109 K C -0.319 176.312 176.600 0.052 0.000 1.032 109 K CA 0.422 56.710 56.287 0.001 0.000 1.004 109 K CB -0.209 32.289 32.500 -0.003 0.000 0.804 109 K HN 0.682 nan 8.250 nan 0.000 0.496 110 Q N 1.679 121.533 119.800 0.090 0.000 2.348 110 Q HA -0.196 4.144 4.340 0.001 0.000 0.370 110 Q C -0.726 175.420 176.000 0.244 0.000 1.260 110 Q CA 0.245 56.215 55.803 0.279 0.000 1.207 110 Q CB -1.807 27.146 28.738 0.359 0.000 1.397 110 Q HN 0.362 nan 8.270 nan 0.000 0.315 111 L N 0.776 122.121 121.223 0.203 0.000 2.615 111 L HA -0.103 4.237 4.340 0.001 0.000 0.284 111 L C 0.938 177.948 176.870 0.235 0.000 1.237 111 L CA 0.078 55.032 54.840 0.189 0.000 0.905 111 L CB 0.002 42.152 42.059 0.152 0.000 1.149 111 L HN 0.524 nan 8.230 nan 0.000 0.499 112 L N 5.528 126.840 121.223 0.148 0.000 2.376 112 L HA 0.213 4.553 4.340 0.001 0.000 0.250 112 L C 0.125 177.086 176.870 0.152 0.000 1.335 112 L CA -0.120 54.791 54.840 0.117 0.000 1.214 112 L CB -0.292 41.815 42.059 0.081 0.000 1.395 112 L HN 0.497 nan 8.230 nan 0.000 0.424 113 L N 2.432 123.782 121.223 0.212 0.000 2.439 113 L HA 0.234 4.574 4.340 0.001 0.000 0.261 113 L C 0.641 177.669 176.870 0.262 0.000 1.153 113 L CA -0.944 54.066 54.840 0.283 0.000 0.808 113 L CB 0.459 42.746 42.059 0.379 0.000 1.126 113 L HN 0.467 nan 8.230 nan 0.000 0.460 114 H N 1.156 120.276 119.070 0.083 0.000 2.929 114 H HA -0.047 4.509 4.556 0.001 0.000 0.358 114 H C 0.040 175.429 175.328 0.103 0.000 1.111 114 H CA 0.066 56.094 56.048 -0.033 0.000 1.409 114 H CB 0.120 29.715 29.762 -0.279 0.000 1.373 114 H HN 0.709 nan 8.280 nan 0.000 0.610 115 H N -1.523 117.685 119.070 0.230 0.000 3.080 115 H HA -0.181 4.375 4.556 0.001 0.000 0.254 115 H C 0.314 175.876 175.328 0.390 0.000 1.179 115 H CA 1.106 57.301 56.048 0.246 0.000 1.144 115 H CB -2.557 27.382 29.762 0.294 0.000 1.261 115 H HN 0.961 nan 8.280 nan 0.000 0.333 116 T N -2.763 112.042 114.554 0.419 0.000 2.938 116 T HA 0.662 5.012 4.350 0.001 0.000 0.285 116 T C 1.511 176.351 174.700 0.234 0.000 1.028 116 T CA -0.907 61.413 62.100 0.367 0.000 1.005 116 T CB 1.629 70.562 68.868 0.108 0.000 1.157 116 T HN 0.106 nan 8.240 nan 0.000 0.550 117 L N 0.648 121.954 121.223 0.138 0.000 2.599 117 L HA 0.293 4.633 4.340 0.001 0.000 0.230 117 L C 2.020 178.910 176.870 0.034 0.000 1.141 117 L CA 0.459 55.351 54.840 0.086 0.000 0.877 117 L CB -0.913 41.160 42.059 0.023 0.000 1.009 117 L HN 1.212 nan 8.230 nan 0.000 0.447 118 G N 1.646 110.455 108.800 0.014 0.000 2.148 118 G HA2 -0.322 3.638 3.960 0.001 0.000 0.254 118 G HA3 -0.322 3.638 3.960 0.001 0.000 0.254 118 G C 0.448 175.336 174.900 -0.021 0.000 0.981 118 G CA 0.620 45.726 45.100 0.009 0.000 0.670 118 G HN 0.622 nan 8.290 nan 0.000 0.528 119 N N -0.276 118.386 118.700 -0.063 0.000 2.187 119 N HA 0.411 5.151 4.740 0.001 0.000 0.212 119 N C 1.563 177.018 175.510 -0.092 0.000 1.152 119 N CA 0.609 53.620 53.050 -0.064 0.000 0.872 119 N CB -0.004 38.446 38.487 -0.062 0.000 1.025 119 N HN 1.502 nan 8.380 nan 0.000 0.514 120 G N 0.311 109.014 108.800 -0.162 0.000 2.155 120 G HA2 -0.308 3.653 3.960 0.001 0.000 0.257 120 G HA3 -0.308 3.653 3.960 0.001 0.000 0.257 120 G C -0.544 174.231 174.900 -0.207 0.000 0.983 120 G CA 0.413 45.413 45.100 -0.167 0.000 0.676 120 G HN 0.616 nan 8.290 nan 0.000 0.528 121 D N -0.368 119.867 120.400 -0.276 0.000 2.411 121 D HA 0.507 5.147 4.640 0.001 0.000 0.225 121 D C 0.863 177.001 176.300 -0.269 0.000 1.156 121 D CA -0.874 53.013 54.000 -0.188 0.000 0.874 121 D CB -0.266 40.431 40.800 -0.171 0.000 1.034 121 D HN 0.089 nan 8.370 nan 0.000 0.502 122 F N 1.137 121.097 119.950 0.017 0.000 2.765 122 F HA 0.054 4.581 4.527 0.001 0.000 0.302 122 F C 2.366 178.248 175.800 0.136 0.000 1.111 122 F CA 0.308 58.382 58.000 0.123 0.000 1.359 122 F CB 0.297 39.298 39.000 0.002 0.000 1.097 122 F HN 0.380 nan 8.300 nan 0.000 0.577 123 T N -4.516 110.111 114.554 0.121 0.000 3.022 123 T HA 0.020 4.371 4.350 0.001 0.000 0.250 123 T C 1.949 176.593 174.700 -0.093 0.000 1.060 123 T CA 0.711 62.856 62.100 0.075 0.000 1.013 123 T CB -0.404 68.477 68.868 0.021 0.000 0.982 123 T HN 0.106 nan 8.240 nan 0.000 0.508 124 V N 0.925 120.655 119.914 -0.306 0.000 2.343 124 V HA -0.068 4.052 4.120 0.001 0.000 0.247 124 V C 2.018 177.879 176.094 -0.388 0.000 1.051 124 V CA 1.809 63.845 62.300 -0.439 0.000 1.036 124 V CB -0.851 30.593 31.823 -0.631 0.000 0.654 124 V HN 0.494 nan 8.190 nan 0.000 0.451 125 F N 0.276 120.164 119.950 -0.103 0.000 2.163 125 F HA -0.010 4.517 4.527 0.001 0.000 0.297 125 F C 2.395 178.111 175.800 -0.139 0.000 1.094 125 F CA 1.603 59.517 58.000 -0.144 0.000 1.290 125 F CB -1.552 37.285 39.000 -0.272 0.000 1.017 125 F HN 0.378 nan 8.300 nan 0.000 0.483 126 H N 0.847 119.853 119.070 -0.107 0.000 2.319 126 H HA -0.163 4.393 4.556 0.001 0.000 0.297 126 H C 2.431 177.532 175.328 -0.378 0.000 1.097 126 H CA 1.734 57.532 56.048 -0.416 0.000 1.285 126 H CB 0.051 29.736 29.762 -0.129 0.000 1.368 126 H HN 0.140 nan 8.280 nan 0.000 0.495 127 R N -0.184 120.150 120.500 -0.275 0.000 2.091 127 R HA -0.150 4.190 4.340 0.001 0.000 0.238 127 R C 2.660 178.841 176.300 -0.198 0.000 1.136 127 R CA 1.763 57.688 56.100 -0.291 0.000 0.959 127 R CB -0.174 29.991 30.300 -0.226 0.000 0.856 127 R HN 0.450 nan 8.270 nan 0.000 0.437 128 M N -0.235 119.288 119.600 -0.130 0.000 2.086 128 M HA -0.143 4.338 4.480 0.001 0.000 0.261 128 M C 2.295 178.534 176.300 -0.102 0.000 1.067 128 M CA 1.523 56.778 55.300 -0.076 0.000 1.116 128 M CB -0.143 32.465 32.600 0.013 0.000 1.348 128 M HN 0.020 nan 8.290 nan 0.000 0.407 129 S N 0.236 115.846 115.700 -0.149 0.000 2.447 129 S HA -0.004 4.466 4.470 0.001 0.000 0.233 129 S C 1.964 176.464 174.600 -0.167 0.000 1.006 129 S CA 0.974 59.083 58.200 -0.153 0.000 0.957 129 S CB -0.262 62.768 63.200 -0.284 0.000 0.773 129 S HN 0.528 nan 8.310 nan 0.000 0.507 130 A N 2.366 125.062 122.820 -0.207 0.000 2.024 130 A HA -0.133 4.188 4.320 0.001 0.000 0.220 130 A C 1.844 179.334 177.584 -0.156 0.000 1.164 130 A CA 1.261 53.205 52.037 -0.155 0.000 0.643 130 A CB -0.503 18.381 19.000 -0.192 0.000 0.806 130 A HN 0.493 nan 8.150 nan 0.000 0.451 131 N N 0.020 118.615 118.700 -0.175 0.000 2.309 131 N HA -0.075 4.665 4.740 0.001 0.000 0.182 131 N C 1.180 176.474 175.510 -0.360 0.000 1.018 131 N CA 1.695 54.620 53.050 -0.208 0.000 0.876 131 N CB -0.115 38.279 38.487 -0.155 0.000 0.972 131 N HN 0.815 nan 8.380 nan 0.000 0.434 132 I N -3.109 117.249 120.570 -0.355 0.000 3.658 132 I HA 0.355 4.526 4.170 0.001 0.000 0.328 132 I C -0.557 175.366 176.117 -0.323 0.000 1.567 132 I CA -0.402 60.569 61.300 -0.549 0.000 1.078 132 I CB 0.527 38.344 38.000 -0.305 0.000 1.267 132 I HN -0.294 nan 8.210 nan 0.000 0.495 133 S N 0.850 116.441 115.700 -0.181 0.000 2.542 133 S HA 0.296 4.766 4.470 0.001 0.000 0.293 133 S C 0.630 175.350 174.600 0.200 0.000 1.089 133 S CA -0.435 57.829 58.200 0.106 0.000 0.961 133 S CB 2.691 65.959 63.200 0.115 0.000 1.062 133 S HN 0.351 nan 8.310 nan 0.000 0.483 134 E N 1.813 122.177 120.200 0.274 0.000 2.072 134 E HA -0.043 4.308 4.350 0.001 0.000 0.191 134 E C 0.688 177.369 176.600 0.134 0.000 0.985 134 E CA 1.471 57.995 56.400 0.206 0.000 0.801 134 E CB 0.191 29.963 29.700 0.121 0.000 0.750 134 E HN 0.568 nan 8.360 nan 0.000 0.452 135 T N -1.833 112.799 114.554 0.130 0.000 2.792 135 T HA 0.547 4.898 4.350 0.001 0.000 0.303 135 T C -1.411 173.380 174.700 0.152 0.000 1.310 135 T CA -0.169 62.001 62.100 0.116 0.000 1.007 135 T CB 1.283 70.210 68.868 0.099 0.000 1.335 135 T HN 0.207 nan 8.240 nan 0.000 0.504 136 T N -0.533 114.121 114.554 0.167 0.000 2.896 136 T HA 0.868 5.218 4.350 0.001 0.000 0.297 136 T C -1.224 173.594 174.700 0.196 0.000 1.108 136 T CA -0.601 61.646 62.100 0.246 0.000 1.004 136 T CB 1.624 70.713 68.868 0.369 0.000 1.159 136 T HN 1.094 nan 8.240 nan 0.000 0.499 137 A N 2.149 125.060 122.820 0.152 0.000 2.408 137 A HA 0.740 5.060 4.320 0.001 0.000 0.295 137 A C -0.842 176.726 177.584 -0.026 0.000 1.040 137 A CA -0.826 51.253 52.037 0.071 0.000 0.707 137 A CB 1.689 20.713 19.000 0.040 0.000 1.235 137 A HN 0.973 nan 8.150 nan 0.000 0.418 138 M N 4.483 124.060 119.600 -0.039 0.000 2.047 138 M HA 0.472 4.952 4.480 0.001 0.000 0.342 138 M C -1.104 175.181 176.300 -0.025 0.000 1.058 138 M CA -1.019 54.234 55.300 -0.078 0.000 0.991 138 M CB 0.087 32.652 32.600 -0.058 0.000 1.474 138 M HN 0.509 nan 8.290 nan 0.000 0.419 139 I N 5.174 125.717 120.570 -0.045 0.000 2.533 139 I HA 0.144 4.315 4.170 0.001 0.000 0.284 139 I C 1.170 177.262 176.117 -0.042 0.000 1.109 139 I CA 0.434 61.709 61.300 -0.043 0.000 1.412 139 I CB 0.013 37.978 38.000 -0.058 0.000 1.396 139 I HN 0.908 nan 8.210 nan 0.000 0.543 140 T N 0.099 114.632 114.554 -0.034 0.000 2.954 140 T HA 0.139 4.490 4.350 0.001 0.000 0.252 140 T C 0.286 174.961 174.700 -0.041 0.000 0.983 140 T CA -0.178 61.899 62.100 -0.038 0.000 0.941 140 T CB 0.444 69.296 68.868 -0.025 0.000 1.141 140 T HN 0.413 nan 8.240 nan 0.000 0.500 141 D N 0.452 120.828 120.400 -0.040 0.000 2.481 141 D HA 0.390 5.030 4.640 0.001 0.000 0.246 141 D C 0.737 177.004 176.300 -0.054 0.000 1.109 141 D CA -0.924 53.051 54.000 -0.042 0.000 0.845 141 D CB 1.532 42.312 40.800 -0.033 0.000 1.160 141 D HN -0.018 nan 8.370 nan 0.000 0.534 142 I N 4.166 124.701 120.570 -0.058 0.000 2.335 142 I HA -0.182 3.988 4.170 0.001 0.000 0.251 142 I C 1.938 178.006 176.117 -0.083 0.000 1.129 142 I CA 1.762 63.018 61.300 -0.073 0.000 1.402 142 I CB -0.112 37.850 38.000 -0.064 0.000 1.069 142 I HN 0.542 nan 8.210 nan 0.000 0.424 143 A N -0.851 121.931 122.820 -0.064 0.000 1.933 143 A HA -0.207 4.114 4.320 0.001 0.000 0.218 143 A C 2.216 179.760 177.584 -0.067 0.000 1.175 143 A CA 2.323 54.324 52.037 -0.060 0.000 0.628 143 A CB -1.197 17.778 19.000 -0.042 0.000 0.814 143 A HN 0.557 nan 8.150 nan 0.000 0.444 144 T N -4.172 110.344 114.554 -0.063 0.000 3.054 144 T HA 0.558 4.909 4.350 0.001 0.000 0.255 144 T C 1.585 176.238 174.700 -0.078 0.000 1.035 144 T CA 0.805 62.870 62.100 -0.059 0.000 0.941 144 T CB 0.289 69.137 68.868 -0.034 0.000 1.026 144 T HN 0.453 nan 8.240 nan 0.000 0.533 145 A N 3.147 125.904 122.820 -0.105 0.000 1.883 145 A HA 0.064 4.385 4.320 0.001 0.000 0.217 145 A C 0.127 177.603 177.584 -0.180 0.000 1.186 145 A CA 1.353 53.314 52.037 -0.126 0.000 0.624 145 A CB -1.629 17.290 19.000 -0.136 0.000 0.822 145 A HN 0.466 nan 8.150 nan 0.000 0.444 146 P HA -0.113 nan 4.420 nan 0.000 0.215 146 P C 1.724 178.959 177.300 -0.108 0.000 1.153 146 P CA 1.936 64.754 63.100 -0.471 0.000 0.853 146 P CB -0.152 31.148 31.700 -0.666 0.000 0.788 147 A N -0.032 122.748 122.820 -0.066 0.000 1.902 147 A HA -0.210 4.110 4.320 0.001 0.000 0.217 147 A C 2.232 179.828 177.584 0.020 0.000 1.181 147 A CA 1.524 53.563 52.037 0.003 0.000 0.623 147 A CB -1.068 17.928 19.000 -0.006 0.000 0.818 147 A HN 0.073 nan 8.150 nan 0.000 0.443 148 E N -0.206 119.992 120.200 -0.003 0.000 2.107 148 E HA -0.098 4.252 4.350 0.001 0.000 0.191 148 E C 1.981 178.596 176.600 0.026 0.000 0.982 148 E CA 0.841 57.247 56.400 0.010 0.000 0.809 148 E CB -0.323 29.373 29.700 -0.006 0.000 0.756 148 E HN 0.719 nan 8.360 nan 0.000 0.459 149 I N 1.599 122.187 120.570 0.031 0.000 2.179 149 I HA -0.283 3.887 4.170 0.001 0.000 0.242 149 I C 1.867 178.038 176.117 0.090 0.000 1.088 149 I CA 1.229 62.568 61.300 0.066 0.000 1.357 149 I CB -0.177 37.901 38.000 0.131 0.000 1.051 149 I HN -0.043 nan 8.210 nan 0.000 0.409 150 D N 0.324 120.799 120.400 0.124 0.000 2.123 150 D HA -0.219 4.422 4.640 0.001 0.000 0.196 150 D C 2.176 178.521 176.300 0.073 0.000 0.992 150 D CA 1.090 55.151 54.000 0.101 0.000 0.833 150 D CB -0.331 40.537 40.800 0.114 0.000 0.954 150 D HN 0.234 nan 8.370 nan 0.000 0.455 151 R N 0.235 120.775 120.500 0.066 0.000 2.091 151 R HA -0.127 4.213 4.340 0.001 0.000 0.238 151 R C 2.126 178.467 176.300 0.069 0.000 1.136 151 R CA 1.521 57.659 56.100 0.064 0.000 0.959 151 R CB -0.506 29.826 30.300 0.054 0.000 0.856 151 R HN 0.189 nan 8.270 nan 0.000 0.437 152 C N 0.324 119.662 119.300 0.064 0.000 2.432 152 C HA -0.045 4.415 4.460 0.001 0.000 0.277 152 C C 2.592 177.628 174.990 0.076 0.000 1.249 152 C CA 0.533 59.592 59.018 0.067 0.000 1.725 152 C CB -0.774 26.995 27.740 0.048 0.000 2.028 152 C HN 0.533 nan 8.230 nan 0.000 0.477 153 I N 0.395 121.005 120.570 0.066 0.000 2.179 153 I HA -0.207 3.964 4.170 0.001 0.000 0.242 153 I C 2.866 179.045 176.117 0.103 0.000 1.088 153 I CA 1.486 62.828 61.300 0.070 0.000 1.357 153 I CB -0.602 37.419 38.000 0.034 0.000 1.051 153 I HN 0.337 nan 8.210 nan 0.000 0.409 154 R N 0.630 121.188 120.500 0.096 0.000 2.094 154 R HA -0.195 4.146 4.340 0.001 0.000 0.239 154 R C 2.259 178.648 176.300 0.148 0.000 1.137 154 R CA 2.402 58.577 56.100 0.125 0.000 0.943 154 R CB -0.417 29.944 30.300 0.101 0.000 0.850 154 R HN 0.249 nan 8.270 nan 0.000 0.433 155 T N 0.158 114.781 114.554 0.116 0.000 2.746 155 T HA -0.107 4.244 4.350 0.001 0.000 0.267 155 T C 1.728 176.493 174.700 0.109 0.000 1.039 155 T CA 1.835 63.998 62.100 0.105 0.000 1.142 155 T CB -0.385 68.537 68.868 0.091 0.000 0.866 155 T HN 0.422 nan 8.240 nan 0.000 0.444 156 T N 0.978 115.605 114.554 0.121 0.000 2.665 156 T HA -0.176 4.174 4.350 0.001 0.000 0.268 156 T C 1.622 176.404 174.700 0.136 0.000 1.035 156 T CA 1.616 63.790 62.100 0.122 0.000 1.151 156 T CB -0.516 68.433 68.868 0.134 0.000 0.862 156 T HN 0.458 nan 8.240 nan 0.000 0.438 157 Y N 1.796 122.128 120.300 0.053 0.000 2.220 157 Y HA -0.050 4.500 4.550 0.001 0.000 0.291 157 Y C 2.434 178.368 175.900 0.058 0.000 1.129 157 Y CA 0.957 59.087 58.100 0.050 0.000 1.161 157 Y CB -0.371 38.118 38.460 0.049 0.000 0.997 157 Y HN 0.110 nan 8.280 nan 0.000 0.522 158 V N -2.290 117.662 119.914 0.064 0.000 2.788 158 V HA -0.051 4.069 4.120 0.001 0.000 0.251 158 V C 1.838 177.944 176.094 0.020 0.000 1.068 158 V CA 2.017 64.322 62.300 0.009 0.000 1.090 158 V CB -1.208 30.684 31.823 0.115 0.000 0.710 158 V HN 0.547 nan 8.190 nan 0.000 0.467 159 T N -4.293 110.286 114.554 0.041 0.000 3.037 159 T HA 0.075 4.426 4.350 0.001 0.000 0.251 159 T C 0.974 175.723 174.700 0.083 0.000 1.079 159 T CA 0.352 62.500 62.100 0.079 0.000 1.067 159 T CB -0.229 68.663 68.868 0.040 0.000 0.948 159 T HN 0.425 nan 8.240 nan 0.000 0.496 160 Q N 1.358 121.136 119.800 -0.036 0.000 2.439 160 Q HA -0.135 4.205 4.340 0.001 0.000 0.325 160 Q C -0.691 175.244 176.000 -0.109 0.000 1.372 160 Q CA 0.821 56.555 55.803 -0.115 0.000 0.909 160 Q CB -1.043 27.511 28.738 -0.308 0.000 1.167 160 Q HN 0.668 nan 8.270 nan 0.000 0.418 161 R N -0.792 119.662 120.500 -0.077 0.000 2.808 161 R HA 0.565 4.906 4.340 0.001 0.000 0.272 161 R C -2.594 173.721 176.300 0.026 0.000 0.995 161 R CA -2.149 53.883 56.100 -0.112 0.000 0.917 161 R CB 1.109 31.281 30.300 -0.214 0.000 1.217 161 R HN -0.136 nan 8.270 nan 0.000 0.471 162 P HA 0.102 nan 4.420 nan 0.000 0.269 162 P C -0.610 176.793 177.300 0.171 0.000 1.209 162 P CA -0.149 63.035 63.100 0.141 0.000 0.776 162 P CB 0.581 32.379 31.700 0.162 0.000 0.876 163 V N 3.161 123.177 119.914 0.170 0.000 2.789 163 V HA 0.317 4.437 4.120 0.001 0.000 0.311 163 V C -0.970 175.250 176.094 0.209 0.000 1.073 163 V CA -0.664 61.741 62.300 0.176 0.000 0.921 163 V CB 1.902 33.803 31.823 0.130 0.000 1.009 163 V HN 0.395 nan 8.190 nan 0.000 0.426 164 Y N 4.961 125.302 120.300 0.068 0.000 2.328 164 Y HA 0.734 5.285 4.550 0.001 0.000 0.337 164 Y C -0.786 175.088 175.900 -0.042 0.000 1.008 164 Y CA -0.720 57.387 58.100 0.012 0.000 1.129 164 Y CB 1.587 40.058 38.460 0.019 0.000 1.185 164 Y HN 0.566 nan 8.280 nan 0.000 0.476 165 L N 6.825 127.811 121.223 -0.396 0.000 2.377 165 L HA 0.697 5.038 4.340 0.001 0.000 0.270 165 L C -0.442 176.158 176.870 -0.450 0.000 0.991 165 L CA -0.282 54.391 54.840 -0.278 0.000 0.851 165 L CB 1.222 43.194 42.059 -0.145 0.000 1.218 165 L HN 0.750 nan 8.230 nan 0.000 0.420 166 G N 5.771 114.371 108.800 -0.333 0.000 2.338 166 G HA2 0.563 4.523 3.960 0.001 0.000 0.298 166 G HA3 0.563 4.523 3.960 0.001 0.000 0.298 166 G C -1.024 173.795 174.900 -0.136 0.000 1.140 166 G CA -0.469 44.484 45.100 -0.244 0.000 0.860 166 G HN 0.564 nan 8.290 nan 0.000 0.470 167 L N 4.212 125.371 121.223 -0.106 0.000 2.353 167 L HA 0.281 4.621 4.340 0.001 0.000 0.270 167 L C -2.342 174.497 176.870 -0.052 0.000 1.003 167 L CA -1.911 52.884 54.840 -0.074 0.000 0.862 167 L CB 2.594 44.611 42.059 -0.070 0.000 1.221 167 L HN 0.314 nan 8.230 nan 0.000 0.430 168 P HA 0.008 nan 4.420 nan 0.000 0.265 168 P C 0.539 177.816 177.300 -0.038 0.000 1.193 168 P CA 0.082 63.134 63.100 -0.081 0.000 0.765 168 P CB 1.135 32.773 31.700 -0.103 0.000 0.823 169 A N 4.481 127.299 122.820 -0.004 0.000 1.940 169 A HA -0.242 4.079 4.320 0.001 0.000 0.219 169 A C 1.898 179.493 177.584 0.018 0.000 1.176 169 A CA 1.965 54.031 52.037 0.048 0.000 0.631 169 A CB -1.238 17.843 19.000 0.134 0.000 0.814 169 A HN 0.723 nan 8.150 nan 0.000 0.446 170 N N 0.561 119.257 118.700 -0.006 0.000 2.244 170 N HA -0.110 4.631 4.740 0.001 0.000 0.183 170 N C 1.616 177.114 175.510 -0.020 0.000 1.016 170 N CA 1.588 54.630 53.050 -0.013 0.000 0.866 170 N CB -0.606 37.865 38.487 -0.027 0.000 0.980 170 N HN 0.517 nan 8.380 nan 0.000 0.430 171 L N 1.414 122.619 121.223 -0.031 0.000 2.217 171 L HA -0.039 4.301 4.340 0.001 0.000 0.211 171 L C 2.611 179.463 176.870 -0.031 0.000 1.107 171 L CA 0.691 55.508 54.840 -0.037 0.000 0.783 171 L CB -0.458 41.571 42.059 -0.051 0.000 0.919 171 L HN 0.093 nan 8.230 nan 0.000 0.442 172 V N -3.411 116.492 119.914 -0.018 0.000 2.594 172 V HA -0.205 3.916 4.120 0.001 0.000 0.253 172 V C 1.424 177.519 176.094 0.002 0.000 1.069 172 V CA 1.836 64.130 62.300 -0.009 0.000 1.082 172 V CB -0.494 31.333 31.823 0.006 0.000 0.680 172 V HN 0.381 nan 8.190 nan 0.000 0.469 173 D N 0.120 120.520 120.400 0.000 0.000 2.349 173 D HA 0.303 4.944 4.640 0.001 0.000 0.214 173 D C 0.722 177.020 176.300 -0.003 0.000 1.063 173 D CA 0.068 54.070 54.000 0.004 0.000 0.847 173 D CB 0.408 41.211 40.800 0.006 0.000 0.933 173 D HN 0.447 nan 8.370 nan 0.000 0.513 174 L N 1.165 122.380 121.223 -0.015 0.000 2.418 174 L HA 0.183 4.523 4.340 0.001 0.000 0.265 174 L C 0.838 177.694 176.870 -0.023 0.000 1.143 174 L CA -0.444 54.383 54.840 -0.022 0.000 0.809 174 L CB 0.659 42.699 42.059 -0.033 0.000 1.124 174 L HN -0.216 nan 8.230 nan 0.000 0.456 175 N N 0.964 119.651 118.700 -0.021 0.000 2.515 175 N HA 0.492 5.232 4.740 0.001 0.000 0.279 175 N C -0.648 174.838 175.510 -0.040 0.000 1.164 175 N CA -0.226 52.813 53.050 -0.019 0.000 0.982 175 N CB 2.308 40.791 38.487 -0.007 0.000 1.170 175 N HN 0.377 nan 8.380 nan 0.000 0.474 176 V N -1.214 118.675 119.914 -0.042 0.000 3.130 176 V HA 0.678 4.798 4.120 0.001 0.000 0.310 176 V C -2.792 173.286 176.094 -0.026 0.000 1.158 176 V CA -2.473 59.782 62.300 -0.075 0.000 1.029 176 V CB 1.959 33.667 31.823 -0.192 0.000 1.057 176 V HN 0.402 nan 8.190 nan 0.000 0.436 177 P HA 0.356 nan 4.420 nan 0.000 0.276 177 P C 0.554 177.889 177.300 0.058 0.000 1.243 177 P CA 0.255 63.363 63.100 0.013 0.000 0.768 177 P CB 1.289 32.993 31.700 0.005 0.000 0.856 178 A N 4.303 127.162 122.820 0.066 0.000 2.067 178 A HA -0.191 4.129 4.320 0.001 0.000 0.219 178 A C 2.108 179.741 177.584 0.082 0.000 1.158 178 A CA 1.341 53.433 52.037 0.092 0.000 0.661 178 A CB -0.914 18.124 19.000 0.063 0.000 0.801 178 A HN 0.498 nan 8.150 nan 0.000 0.452 179 K N -0.044 120.391 120.400 0.059 0.000 2.074 179 K HA -0.170 4.150 4.320 0.001 0.000 0.209 179 K C 1.722 178.362 176.600 0.067 0.000 1.048 179 K CA 1.668 57.984 56.287 0.049 0.000 0.926 179 K CB -0.441 32.081 32.500 0.036 0.000 0.713 179 K HN 0.511 nan 8.250 nan 0.000 0.444 180 L N 0.754 122.035 121.223 0.097 0.000 2.103 180 L HA -0.273 4.068 4.340 0.001 0.000 0.215 180 L C 2.194 179.149 176.870 0.142 0.000 1.080 180 L CA 1.283 56.207 54.840 0.141 0.000 0.764 180 L CB -0.547 41.633 42.059 0.202 0.000 0.890 180 L HN 0.291 nan 8.230 nan 0.000 0.435 181 L N -0.738 120.554 121.223 0.114 0.000 2.456 181 L HA -0.152 4.189 4.340 0.001 0.000 0.224 181 L C 2.234 179.099 176.870 -0.008 0.000 1.148 181 L CA 0.393 55.231 54.840 -0.004 0.000 0.825 181 L CB -0.348 41.677 42.059 -0.056 0.000 0.937 181 L HN 0.358 nan 8.230 nan 0.000 0.450 182 Q N -0.781 119.030 119.800 0.018 0.000 2.403 182 Q HA 0.103 4.443 4.340 0.001 0.000 0.203 182 Q C 0.307 176.314 176.000 0.011 0.000 0.932 182 Q CA 0.399 56.209 55.803 0.010 0.000 0.945 182 Q CB 0.279 29.026 28.738 0.016 0.000 1.045 182 Q HN 0.258 nan 8.270 nan 0.000 0.511 183 T N 3.200 117.765 114.554 0.018 0.000 2.770 183 T HA 0.393 4.743 4.350 0.001 0.000 0.283 183 T C -2.467 172.239 174.700 0.010 0.000 0.988 183 T CA -1.429 60.681 62.100 0.018 0.000 0.957 183 T CB 1.811 70.696 68.868 0.028 0.000 0.930 183 T HN -0.065 nan 8.240 nan 0.000 0.443 184 P HA 0.204 nan 4.420 nan 0.000 0.269 184 P C -0.105 177.196 177.300 0.003 0.000 1.215 184 P CA -0.428 62.666 63.100 -0.010 0.000 0.780 184 P CB 0.416 32.111 31.700 -0.009 0.000 0.898 185 I N 1.443 122.009 120.570 -0.007 0.000 2.588 185 I HA -0.002 4.168 4.170 0.001 0.000 0.283 185 I C 0.953 177.081 176.117 0.018 0.000 1.119 185 I CA -0.008 61.300 61.300 0.012 0.000 1.419 185 I CB 0.089 38.091 38.000 0.004 0.000 1.394 185 I HN 0.321 nan 8.210 nan 0.000 0.562 186 D N 7.609 128.032 120.400 0.039 0.000 2.346 186 D HA 0.081 4.722 4.640 0.001 0.000 0.260 186 D C 0.231 176.575 176.300 0.074 0.000 1.252 186 D CA 0.117 54.149 54.000 0.053 0.000 0.895 186 D CB 0.736 41.573 40.800 0.061 0.000 1.097 186 D HN 0.284 nan 8.370 nan 0.000 0.489 187 M N 1.919 121.563 119.600 0.075 0.000 2.576 187 M HA 0.144 4.625 4.480 0.001 0.000 0.322 187 M C -0.130 176.299 176.300 0.216 0.000 1.184 187 M CA -0.262 55.111 55.300 0.123 0.000 0.967 187 M CB -0.336 32.244 32.600 -0.032 0.000 1.372 187 M HN 0.112 nan 8.290 nan 0.000 0.509 188 S N 0.963 116.767 115.700 0.174 0.000 2.565 188 S HA 0.634 5.105 4.470 0.001 0.000 0.290 188 S C 0.251 174.976 174.600 0.210 0.000 1.150 188 S CA -0.678 57.643 58.200 0.201 0.000 1.058 188 S CB 1.956 65.260 63.200 0.173 0.000 1.032 188 S HN 0.332 nan 8.310 nan 0.000 0.510 189 L N 2.436 123.807 121.223 0.246 0.000 2.483 189 L HA 0.152 4.492 4.340 0.001 0.000 0.276 189 L C 0.684 177.755 176.870 0.336 0.000 1.213 189 L CA 0.083 55.077 54.840 0.257 0.000 0.843 189 L CB 0.230 42.391 42.059 0.169 0.000 1.107 189 L HN 0.504 nan 8.230 nan 0.000 0.487 190 K N 2.913 123.469 120.400 0.259 0.000 2.270 190 K HA 0.268 4.588 4.320 0.001 0.000 0.276 190 K C -2.234 174.512 176.600 0.244 0.000 1.023 190 K CA -1.667 54.736 56.287 0.194 0.000 0.955 190 K CB 0.323 32.899 32.500 0.127 0.000 0.975 190 K HN 0.275 nan 8.250 nan 0.000 0.471 191 P HA -0.032 nan 4.420 nan 0.000 0.268 191 P C -0.611 176.722 177.300 0.055 0.000 1.208 191 P CA -0.085 62.930 63.100 -0.143 0.000 0.777 191 P CB 0.413 32.000 31.700 -0.188 0.000 0.875 192 N N 1.133 119.895 118.700 0.105 0.000 2.415 192 N HA -0.006 4.735 4.740 0.001 0.000 0.248 192 N C -0.054 175.492 175.510 0.061 0.000 1.271 192 N CA 0.061 53.191 53.050 0.133 0.000 0.913 192 N CB -0.157 38.432 38.487 0.170 0.000 1.129 192 N HN 0.498 nan 8.380 nan 0.000 0.444 193 D N 0.133 120.574 120.400 0.069 0.000 2.520 193 D HA 0.059 4.699 4.640 0.001 0.000 0.243 193 D C 0.941 177.264 176.300 0.038 0.000 1.160 193 D CA -0.029 54.002 54.000 0.051 0.000 0.877 193 D CB 0.586 41.425 40.800 0.064 0.000 1.150 193 D HN 0.494 nan 8.370 nan 0.000 0.494 194 A N 4.637 127.469 122.820 0.020 0.000 1.883 194 A HA -0.220 4.100 4.320 0.001 0.000 0.217 194 A C 1.985 179.577 177.584 0.015 0.000 1.186 194 A CA 1.233 53.276 52.037 0.009 0.000 0.624 194 A CB -0.430 18.570 19.000 0.001 0.000 0.822 194 A HN 0.724 nan 8.150 nan 0.000 0.444 195 E N -0.006 120.209 120.200 0.025 0.000 2.072 195 E HA -0.083 4.267 4.350 0.001 0.000 0.190 195 E C 2.425 179.049 176.600 0.040 0.000 0.982 195 E CA 1.266 57.684 56.400 0.030 0.000 0.803 195 E CB -0.492 29.229 29.700 0.036 0.000 0.755 195 E HN 0.550 nan 8.360 nan 0.000 0.453 196 S N 1.112 116.850 115.700 0.064 0.000 2.356 196 S HA -0.190 4.280 4.470 0.001 0.000 0.223 196 S C 1.946 176.539 174.600 -0.012 0.000 1.032 196 S CA 1.334 59.592 58.200 0.096 0.000 1.005 196 S CB -0.164 63.129 63.200 0.155 0.000 0.867 196 S HN 0.339 nan 8.310 nan 0.000 0.449 197 E N 1.176 121.374 120.200 -0.004 0.000 2.077 197 E HA -0.201 4.150 4.350 0.001 0.000 0.193 197 E C 2.160 178.720 176.600 -0.067 0.000 0.989 197 E CA 1.040 57.418 56.400 -0.036 0.000 0.800 197 E CB -0.092 29.620 29.700 0.019 0.000 0.746 197 E HN 0.375 nan 8.360 nan 0.000 0.452 198 K N 0.799 121.176 120.400 -0.038 0.000 2.026 198 K HA -0.242 4.078 4.320 0.001 0.000 0.208 198 K C 2.167 178.729 176.600 -0.063 0.000 1.048 198 K CA 1.734 57.999 56.287 -0.037 0.000 0.929 198 K CB -0.142 32.349 32.500 -0.015 0.000 0.713 198 K HN 0.131 nan 8.250 nan 0.000 0.439 199 E N 0.177 120.336 120.200 -0.068 0.000 2.058 199 E HA -0.184 4.167 4.350 0.001 0.000 0.194 199 E C 1.894 178.357 176.600 -0.228 0.000 0.997 199 E CA 1.552 57.899 56.400 -0.088 0.000 0.801 199 E CB 0.050 29.752 29.700 0.004 0.000 0.746 199 E HN 0.138 nan 8.360 nan 0.000 0.450 200 V N 1.157 120.822 119.914 -0.414 0.000 2.255 200 V HA -0.289 3.832 4.120 0.001 0.000 0.247 200 V C 2.420 178.350 176.094 -0.274 0.000 1.051 200 V CA 1.965 63.934 62.300 -0.552 0.000 1.018 200 V CB -0.429 31.025 31.823 -0.615 0.000 0.641 200 V HN 0.347 nan 8.190 nan 0.000 0.445 201 I N 0.048 120.520 120.570 -0.164 0.000 2.127 201 I HA -0.254 3.916 4.170 0.001 0.000 0.241 201 I C 2.331 178.412 176.117 -0.059 0.000 1.075 201 I CA 1.774 63.028 61.300 -0.077 0.000 1.334 201 I CB -0.592 37.388 38.000 -0.033 0.000 1.040 201 I HN 0.316 nan 8.210 nan 0.000 0.405 202 D N 0.094 120.458 120.400 -0.059 0.000 2.123 202 D HA -0.215 4.425 4.640 0.001 0.000 0.196 202 D C 2.203 178.482 176.300 -0.036 0.000 0.992 202 D CA 2.001 55.980 54.000 -0.035 0.000 0.833 202 D CB -0.519 40.265 40.800 -0.025 0.000 0.954 202 D HN 0.288 nan 8.370 nan 0.000 0.455 203 T N -0.129 114.387 114.554 -0.062 0.000 2.777 203 T HA -0.069 4.282 4.350 0.001 0.000 0.266 203 T C 2.201 176.875 174.700 -0.043 0.000 1.040 203 T CA 0.639 62.711 62.100 -0.047 0.000 1.141 203 T CB -0.261 68.570 68.868 -0.060 0.000 0.868 203 T HN 0.071 nan 8.240 nan 0.000 0.444 204 I N 0.729 121.259 120.570 -0.066 0.000 2.127 204 I HA -0.147 4.024 4.170 0.001 0.000 0.241 204 I C 2.527 178.651 176.117 0.011 0.000 1.075 204 I CA 1.321 62.601 61.300 -0.034 0.000 1.334 204 I CB -0.442 37.535 38.000 -0.037 0.000 1.040 204 I HN 0.273 nan 8.210 nan 0.000 0.405 205 L N 0.311 121.540 121.223 0.010 0.000 2.013 205 L HA -0.244 4.097 4.340 0.001 0.000 0.212 205 L C 2.741 179.626 176.870 0.026 0.000 1.073 205 L CA 1.611 56.466 54.840 0.025 0.000 0.753 205 L CB -0.736 41.331 42.059 0.014 0.000 0.890 205 L HN 0.295 nan 8.230 nan 0.000 0.432 206 V N -0.561 119.360 119.914 0.012 0.000 2.427 206 V HA -0.222 3.898 4.120 0.001 0.000 0.248 206 V C 2.245 178.346 176.094 0.013 0.000 1.051 206 V CA 1.455 63.763 62.300 0.013 0.000 1.048 206 V CB -0.190 31.637 31.823 0.008 0.000 0.666 206 V HN 0.347 nan 8.190 nan 0.000 0.456 207 L N 0.145 121.372 121.223 0.007 0.000 2.083 207 L HA -0.172 4.169 4.340 0.001 0.000 0.209 207 L C 2.433 179.304 176.870 0.001 0.000 1.083 207 L CA 2.355 57.193 54.840 -0.003 0.000 0.752 207 L CB -0.732 41.319 42.059 -0.013 0.000 0.899 207 L HN 0.397 nan 8.230 nan 0.000 0.433 208 D N -0.083 120.338 120.400 0.035 0.000 2.097 208 D HA -0.181 4.460 4.640 0.001 0.000 0.195 208 D C 2.204 178.551 176.300 0.078 0.000 0.989 208 D CA 1.101 55.148 54.000 0.078 0.000 0.827 208 D CB 0.151 41.025 40.800 0.124 0.000 0.966 208 D HN 0.110 nan 8.370 nan 0.000 0.456 209 K N -0.122 120.317 120.400 0.064 0.000 2.152 209 K HA -0.169 4.151 4.320 0.001 0.000 0.206 209 K C 1.267 177.895 176.600 0.048 0.000 1.048 209 K CA 1.284 57.609 56.287 0.063 0.000 0.933 209 K CB 0.008 32.534 32.500 0.045 0.000 0.721 209 K HN 0.133 nan 8.250 nan 0.000 0.447 210 D N -0.182 120.232 120.400 0.023 0.000 2.346 210 D HA 0.058 4.698 4.640 0.001 0.000 0.206 210 D C -0.280 176.013 176.300 -0.010 0.000 1.001 210 D CA -0.017 53.988 54.000 0.008 0.000 0.871 210 D CB 0.276 41.076 40.800 0.000 0.000 0.943 210 D HN 0.142 nan 8.370 nan 0.000 0.518 211 A N 0.452 123.247 122.820 -0.041 0.000 2.401 211 A HA 0.293 4.613 4.320 0.001 0.000 0.259 211 A C 1.029 178.577 177.584 -0.059 0.000 1.103 211 A CA -0.240 51.736 52.037 -0.102 0.000 0.789 211 A CB 0.578 19.439 19.000 -0.232 0.000 1.035 211 A HN -0.003 nan 8.150 nan 0.000 0.491 212 K N 0.944 121.323 120.400 -0.035 0.000 2.348 212 K HA 0.062 4.383 4.320 0.001 0.000 0.194 212 K C 0.094 176.741 176.600 0.079 0.000 1.052 212 K CA 0.575 56.893 56.287 0.051 0.000 1.004 212 K CB 0.181 32.697 32.500 0.027 0.000 0.873 212 K HN 0.668 nan 8.250 nan 0.000 0.523 213 N N 1.354 120.022 118.700 -0.053 0.000 2.703 213 N HA 0.149 4.889 4.740 0.001 0.000 0.283 213 N C -2.944 172.415 175.510 -0.251 0.000 1.851 213 N CA -1.748 51.260 53.050 -0.069 0.000 0.826 213 N CB 0.944 39.411 38.487 -0.033 0.000 1.239 213 N HN -0.125 nan 8.380 nan 0.000 0.495 214 P HA 0.220 nan 4.420 nan 0.000 0.278 214 P C -0.489 176.503 177.300 -0.513 0.000 1.238 214 P CA -0.330 62.373 63.100 -0.662 0.000 0.794 214 P CB 1.564 32.494 31.700 -1.284 0.000 0.955 215 V N 0.131 119.883 119.914 -0.270 0.000 3.078 215 V HA 0.631 4.751 4.120 0.001 0.000 0.311 215 V C -0.595 175.499 176.094 -0.000 0.000 1.138 215 V CA -1.182 61.084 62.300 -0.057 0.000 1.007 215 V CB 2.020 33.868 31.823 0.042 0.000 1.045 215 V HN 0.298 nan 8.190 nan 0.000 0.432 216 I N 3.065 123.688 120.570 0.089 0.000 2.377 216 I HA 0.555 4.725 4.170 0.001 0.000 0.293 216 I C -1.008 175.167 176.117 0.097 0.000 0.987 216 I CA -0.629 60.708 61.300 0.062 0.000 1.185 216 I CB 1.787 39.801 38.000 0.023 0.000 1.341 216 I HN 0.582 nan 8.210 nan 0.000 0.455 217 L N 7.251 128.510 121.223 0.060 0.000 2.345 217 L HA 0.698 5.039 4.340 0.001 0.000 0.274 217 L C -0.264 176.653 176.870 0.078 0.000 0.999 217 L CA -0.254 54.644 54.840 0.097 0.000 0.849 217 L CB 1.236 43.334 42.059 0.065 0.000 1.220 217 L HN 0.641 nan 8.230 nan 0.000 0.422 218 A N 3.557 126.423 122.820 0.077 0.000 2.320 218 A HA 0.623 4.943 4.320 0.001 0.000 0.287 218 A C -0.510 177.115 177.584 0.068 0.000 1.181 218 A CA -0.349 51.711 52.037 0.037 0.000 0.831 218 A CB 0.307 19.312 19.000 0.008 0.000 1.102 218 A HN 0.743 nan 8.150 nan 0.000 0.513 219 D N 1.358 121.789 120.400 0.052 0.000 2.689 219 D HA 0.638 5.278 4.640 0.001 0.000 0.255 219 D C 1.456 177.771 176.300 0.026 0.000 1.113 219 D CA 0.229 54.269 54.000 0.068 0.000 1.115 219 D CB 1.663 42.530 40.800 0.112 0.000 1.334 219 D HN 0.408 nan 8.370 nan 0.000 0.621 220 A N -0.159 122.675 122.820 0.023 0.000 1.915 220 A HA -0.243 4.078 4.320 0.001 0.000 0.220 220 A C 2.299 179.872 177.584 -0.017 0.000 1.198 220 A CA 2.311 54.345 52.037 -0.005 0.000 0.647 220 A CB -1.204 17.788 19.000 -0.014 0.000 0.825 220 A HN 0.653 nan 8.150 nan 0.000 0.456 221 C N -1.739 117.559 119.300 -0.004 0.000 2.472 221 C HA -0.012 4.448 4.460 0.001 0.000 0.278 221 C C 2.784 177.797 174.990 0.039 0.000 1.447 221 C CA -0.053 58.992 59.018 0.044 0.000 1.773 221 C CB -2.256 25.547 27.740 0.105 0.000 1.793 221 C HN 0.802 nan 8.230 nan 0.000 0.544 222 C N 0.560 119.856 119.300 -0.007 0.000 2.413 222 C HA -0.130 4.331 4.460 0.001 0.000 0.276 222 C C 3.169 178.138 174.990 -0.034 0.000 1.248 222 C CA 2.156 61.153 59.018 -0.036 0.000 1.742 222 C CB -1.304 26.403 27.740 -0.055 0.000 2.017 222 C HN 0.654 nan 8.230 nan 0.000 0.481 223 S N -0.306 115.369 115.700 -0.042 0.000 2.336 223 S HA -0.048 4.422 4.470 0.001 0.000 0.216 223 S C 2.206 176.793 174.600 -0.021 0.000 1.032 223 S CA 0.846 59.019 58.200 -0.045 0.000 0.973 223 S CB -0.390 62.753 63.200 -0.096 0.000 0.888 223 S HN 0.649 nan 8.310 nan 0.000 0.455 224 R N 0.564 121.033 120.500 -0.051 0.000 2.096 224 R HA 0.028 4.369 4.340 0.001 0.000 0.235 224 R C 0.958 177.049 176.300 -0.348 0.000 1.127 224 R CA 1.065 57.070 56.100 -0.157 0.000 0.968 224 R CB -0.871 29.322 30.300 -0.178 0.000 0.861 224 R HN 0.605 nan 8.270 nan 0.000 0.440 225 H N 0.364 119.412 119.070 -0.036 0.000 2.550 225 H HA 0.053 4.609 4.556 0.001 0.000 0.304 225 H C -0.362 174.917 175.328 -0.082 0.000 1.086 225 H CA -0.392 55.618 56.048 -0.064 0.000 1.089 225 H CB -0.086 29.649 29.762 -0.046 0.000 1.528 225 H HN 0.109 nan 8.280 nan 0.000 0.539 226 D N 1.063 121.449 120.400 -0.023 0.000 2.697 226 D HA -0.166 4.474 4.640 0.001 0.000 0.238 226 D C 0.520 176.806 176.300 -0.023 0.000 1.152 226 D CA 0.770 54.759 54.000 -0.019 0.000 0.666 226 D CB -1.268 39.511 40.800 -0.035 0.000 1.037 226 D HN 0.336 nan 8.370 nan 0.000 0.423 227 V N -2.368 117.526 119.914 -0.033 0.000 3.085 227 V HA 0.320 4.440 4.120 0.001 0.000 0.345 227 V C 1.827 177.878 176.094 -0.072 0.000 1.397 227 V CA 0.009 62.272 62.300 -0.062 0.000 1.165 227 V CB 0.373 32.139 31.823 -0.093 0.000 1.153 227 V HN 0.125 nan 8.190 nan 0.000 0.495 228 K N 1.673 122.043 120.400 -0.050 0.000 2.063 228 K HA -0.009 4.311 4.320 0.001 0.000 0.208 228 K C 2.360 178.925 176.600 -0.059 0.000 1.048 228 K CA 1.868 58.121 56.287 -0.057 0.000 0.928 228 K CB -0.299 32.179 32.500 -0.037 0.000 0.713 228 K HN 0.615 nan 8.250 nan 0.000 0.442 229 A N 1.536 124.332 122.820 -0.040 0.000 1.877 229 A HA -0.213 4.107 4.320 0.001 0.000 0.216 229 A C 1.927 179.478 177.584 -0.055 0.000 1.186 229 A CA 1.728 53.743 52.037 -0.036 0.000 0.620 229 A CB -0.422 18.570 19.000 -0.014 0.000 0.822 229 A HN 0.223 nan 8.150 nan 0.000 0.443 230 E N -1.022 119.139 120.200 -0.065 0.000 2.077 230 E HA -0.126 4.224 4.350 0.001 0.000 0.193 230 E C 2.124 178.645 176.600 -0.132 0.000 0.989 230 E CA 1.624 57.971 56.400 -0.088 0.000 0.800 230 E CB -0.602 29.045 29.700 -0.090 0.000 0.746 230 E HN 0.574 nan 8.360 nan 0.000 0.452 231 T N -0.054 114.411 114.554 -0.149 0.000 2.821 231 T HA -0.156 4.195 4.350 0.001 0.000 0.267 231 T C 1.791 176.394 174.700 -0.161 0.000 1.046 231 T CA 1.472 63.463 62.100 -0.181 0.000 1.139 231 T CB -0.115 68.650 68.868 -0.173 0.000 0.871 231 T HN 0.068 nan 8.240 nan 0.000 0.454 232 K N 0.323 120.645 120.400 -0.129 0.000 2.026 232 K HA -0.122 4.198 4.320 0.001 0.000 0.208 232 K C 2.290 178.814 176.600 -0.127 0.000 1.048 232 K CA 1.396 57.606 56.287 -0.128 0.000 0.929 232 K CB -0.083 32.367 32.500 -0.083 0.000 0.713 232 K HN 0.324 nan 8.250 nan 0.000 0.439 233 K N 0.577 120.916 120.400 -0.101 0.000 2.057 233 K HA -0.164 4.157 4.320 0.001 0.000 0.207 233 K C 2.152 178.676 176.600 -0.128 0.000 1.049 233 K CA 1.198 57.431 56.287 -0.091 0.000 0.931 233 K CB -0.247 32.212 32.500 -0.068 0.000 0.714 233 K HN 0.094 nan 8.250 nan 0.000 0.440 234 L N 1.756 122.885 121.223 -0.157 0.000 2.012 234 L HA -0.182 4.158 4.340 0.001 0.000 0.210 234 L C 1.952 178.677 176.870 -0.242 0.000 1.073 234 L CA 1.615 56.336 54.840 -0.198 0.000 0.748 234 L CB -0.277 41.651 42.059 -0.219 0.000 0.891 234 L HN 0.131 nan 8.230 nan 0.000 0.431 235 I N -0.376 120.056 120.570 -0.231 0.000 2.226 235 I HA -0.294 3.877 4.170 0.001 0.000 0.245 235 I C 2.235 178.220 176.117 -0.221 0.000 1.100 235 I CA 1.755 62.897 61.300 -0.263 0.000 1.374 235 I CB -0.522 37.267 38.000 -0.351 0.000 1.057 235 I HN 0.391 nan 8.210 nan 0.000 0.413 236 D N 1.032 121.337 120.400 -0.157 0.000 2.117 236 D HA -0.154 4.486 4.640 0.001 0.000 0.198 236 D C 2.173 178.432 176.300 -0.068 0.000 0.982 236 D CA 1.335 55.313 54.000 -0.037 0.000 0.828 236 D CB -0.039 40.761 40.800 0.001 0.000 0.967 236 D HN 0.242 nan 8.370 nan 0.000 0.464 237 L N -0.571 120.577 121.223 -0.126 0.000 2.291 237 L HA -0.009 4.331 4.340 0.001 0.000 0.214 237 L C 2.029 178.773 176.870 -0.209 0.000 1.120 237 L CA 1.017 55.777 54.840 -0.133 0.000 0.799 237 L CB -0.115 41.867 42.059 -0.128 0.000 0.925 237 L HN 0.112 nan 8.230 nan 0.000 0.446 238 T N -2.450 111.886 114.554 -0.363 0.000 3.034 238 T HA 0.011 4.361 4.350 0.001 0.000 0.248 238 T C 0.700 175.124 174.700 -0.460 0.000 1.040 238 T CA -0.082 61.587 62.100 -0.719 0.000 1.107 238 T CB 0.323 68.218 68.868 -1.622 0.000 0.932 238 T HN 0.174 nan 8.240 nan 0.000 0.474 239 Q N 0.012 119.695 119.800 -0.194 0.000 2.481 239 Q HA -0.144 4.197 4.340 0.001 0.000 0.258 239 Q C -0.714 175.443 176.000 0.261 0.000 0.961 239 Q CA 0.559 56.413 55.803 0.085 0.000 1.121 239 Q CB -2.169 26.683 28.738 0.190 0.000 1.503 239 Q HN 0.444 nan 8.270 nan 0.000 0.544 240 F N 0.943 120.857 119.950 -0.061 0.000 2.459 240 F HA 0.284 4.812 4.527 0.001 0.000 0.346 240 F C -1.286 174.467 175.800 -0.078 0.000 1.128 240 F CA -2.711 55.194 58.000 -0.158 0.000 1.268 240 F CB -0.651 38.191 39.000 -0.264 0.000 1.161 240 F HN -0.175 nan 8.300 nan 0.000 0.583 241 P HA 0.197 nan 4.420 nan 0.000 0.264 241 P C -1.092 176.101 177.300 -0.178 0.000 1.183 241 P CA 0.131 63.189 63.100 -0.070 0.000 0.763 241 P CB 0.426 32.136 31.700 0.016 0.000 0.807 242 A N 3.494 126.061 122.820 -0.422 0.000 2.356 242 A HA 0.758 5.078 4.320 0.001 0.000 0.310 242 A C -1.156 176.071 177.584 -0.595 0.000 1.075 242 A CA -0.391 51.463 52.037 -0.304 0.000 0.746 242 A CB 0.533 19.443 19.000 -0.149 0.000 1.221 242 A HN 0.355 nan 8.150 nan 0.000 0.443 243 F N 0.859 120.757 119.950 -0.086 0.000 2.593 243 F HA 0.736 5.264 4.527 0.001 0.000 0.320 243 F C 0.174 175.989 175.800 0.025 0.000 1.060 243 F CA -0.834 57.094 58.000 -0.121 0.000 0.940 243 F CB 2.303 41.218 39.000 -0.142 0.000 1.268 243 F HN 0.445 nan 8.300 nan 0.000 0.475 244 V N 0.615 120.695 119.914 0.278 0.000 2.914 244 V HA 0.667 4.787 4.120 0.001 0.000 0.314 244 V C -0.553 175.652 176.094 0.185 0.000 1.084 244 V CA -0.468 61.959 62.300 0.212 0.000 0.963 244 V CB 2.470 34.416 31.823 0.206 0.000 1.025 244 V HN 0.921 nan 8.190 nan 0.000 0.432 245 T N 2.703 117.343 114.554 0.145 0.000 2.881 245 T HA 0.481 4.832 4.350 0.001 0.000 0.278 245 T C -2.020 172.702 174.700 0.036 0.000 0.982 245 T CA -1.582 60.587 62.100 0.115 0.000 0.989 245 T CB 1.354 70.308 68.868 0.143 0.000 1.058 245 T HN 0.472 nan 8.240 nan 0.000 0.529 246 P HA -0.118 nan 4.420 nan 0.000 0.216 246 P C 1.680 178.952 177.300 -0.046 0.000 1.157 246 P CA 1.284 64.341 63.100 -0.072 0.000 0.880 246 P CB -0.020 31.602 31.700 -0.131 0.000 0.791 247 M N -1.526 118.063 119.600 -0.018 0.000 2.394 247 M HA 0.046 4.526 4.480 0.001 0.000 0.264 247 M C 1.580 177.880 176.300 0.000 0.000 1.073 247 M CA 1.635 56.931 55.300 -0.005 0.000 1.111 247 M CB -0.349 32.254 32.600 0.005 0.000 1.401 247 M HN -0.103 nan 8.290 nan 0.000 0.448 248 G N -0.034 108.771 108.800 0.008 0.000 3.088 248 G HA2 0.016 3.976 3.960 0.001 0.000 0.217 248 G HA3 0.016 3.976 3.960 0.001 0.000 0.217 248 G C 0.312 175.203 174.900 -0.015 0.000 1.159 248 G CA -0.380 44.718 45.100 -0.004 0.000 0.760 248 G HN 0.294 nan 8.290 nan 0.000 0.550 249 K N 0.590 120.986 120.400 -0.006 0.000 2.484 249 K HA 0.345 4.665 4.320 0.001 0.000 0.280 249 K C 1.403 178.045 176.600 0.070 0.000 1.013 249 K CA 0.988 57.272 56.287 -0.005 0.000 1.029 249 K CB 0.103 32.560 32.500 -0.072 0.000 0.902 249 K HN 0.225 nan 8.250 nan 0.000 0.481 250 G N 1.723 110.573 108.800 0.084 0.000 2.254 250 G HA2 -0.335 3.626 3.960 0.001 0.000 0.225 250 G HA3 -0.335 3.626 3.960 0.001 0.000 0.225 250 G C 0.842 175.691 174.900 -0.085 0.000 1.003 250 G CA 0.495 45.651 45.100 0.093 0.000 0.622 250 G HN 0.725 nan 8.290 nan 0.000 0.507 251 S N 0.219 115.857 115.700 -0.105 0.000 2.447 251 S HA 0.344 4.814 4.470 0.001 0.000 0.233 251 S C 1.194 175.745 174.600 -0.081 0.000 1.006 251 S CA 1.031 59.161 58.200 -0.117 0.000 0.957 251 S CB -0.361 62.782 63.200 -0.095 0.000 0.773 251 S HN 1.632 nan 8.310 nan 0.000 0.507 252 I N -1.442 119.089 120.570 -0.065 0.000 2.646 252 I HA 0.585 4.755 4.170 0.001 0.000 0.299 252 I C -1.590 174.454 176.117 -0.122 0.000 1.036 252 I CA -1.127 60.128 61.300 -0.075 0.000 1.074 252 I CB 1.404 39.381 38.000 -0.038 0.000 1.258 252 I HN -0.300 nan 8.210 nan 0.000 0.430 253 D N 4.612 124.944 120.400 -0.114 0.000 2.382 253 D HA 0.075 4.715 4.640 0.001 0.000 0.259 253 D C 0.642 176.781 176.300 -0.268 0.000 1.224 253 D CA 0.327 54.254 54.000 -0.122 0.000 0.894 253 D CB 1.304 42.086 40.800 -0.030 0.000 1.127 253 D HN 0.616 nan 8.370 nan 0.000 0.487 254 E N 1.205 121.153 120.200 -0.419 0.000 2.435 254 E HA -0.083 4.267 4.350 0.001 0.000 0.195 254 E C 0.908 177.304 176.600 -0.340 0.000 1.029 254 E CA 0.349 56.236 56.400 -0.854 0.000 0.865 254 E CB 0.353 29.597 29.700 -0.760 0.000 0.833 254 E HN 0.338 nan 8.360 nan 0.000 0.510 255 Q N 0.126 119.846 119.800 -0.133 0.000 2.360 255 Q HA 0.015 4.356 4.340 0.001 0.000 0.202 255 Q C 0.374 176.383 176.000 0.015 0.000 0.915 255 Q CA 0.236 56.019 55.803 -0.033 0.000 0.943 255 Q CB -0.027 28.693 28.738 -0.029 0.000 1.064 255 Q HN 0.345 nan 8.270 nan 0.000 0.511 256 H N 2.413 121.459 119.070 -0.040 0.000 2.848 256 H HA 0.015 4.571 4.556 0.001 0.000 0.341 256 H C -1.528 173.819 175.328 0.031 0.000 1.060 256 H CA -1.266 54.780 56.048 -0.004 0.000 1.444 256 H CB 1.408 31.168 29.762 -0.004 0.000 1.446 256 H HN -0.133 nan 8.280 nan 0.000 0.583 257 P HA -0.110 nan 4.420 nan 0.000 0.221 257 P C 0.985 178.333 177.300 0.081 0.000 1.145 257 P CA 1.070 64.129 63.100 -0.068 0.000 0.795 257 P CB 0.355 31.959 31.700 -0.159 0.000 0.775 258 R N -2.325 118.360 120.500 0.307 0.000 2.334 258 R HA 0.116 4.457 4.340 0.001 0.000 0.216 258 R C 0.386 176.713 176.300 0.045 0.000 0.905 258 R CA -0.467 55.753 56.100 0.201 0.000 1.064 258 R CB -1.082 29.362 30.300 0.240 0.000 1.046 258 R HN 0.307 nan 8.270 nan 0.000 0.508 259 Y N 0.679 120.968 120.300 -0.018 0.000 2.544 259 Y HA 0.214 4.764 4.550 0.001 0.000 0.330 259 Y C 1.347 177.087 175.900 -0.267 0.000 1.136 259 Y CA 0.213 58.209 58.100 -0.174 0.000 1.417 259 Y CB 0.871 39.283 38.460 -0.080 0.000 1.229 259 Y HN 0.082 nan 8.280 nan 0.000 0.532 260 G N 2.762 110.804 108.800 -1.264 0.000 2.939 260 G HA2 0.466 4.426 3.960 0.001 0.000 0.216 260 G HA3 0.466 4.426 3.960 0.001 0.000 0.216 260 G C 0.339 174.811 174.900 -0.713 0.000 1.125 260 G CA 0.289 44.758 45.100 -1.051 0.000 0.766 260 G HN 1.339 nan 8.290 nan 0.000 0.541 261 G N -1.231 106.815 108.800 -1.257 0.000 2.331 261 G HA2 0.180 4.140 3.960 0.001 0.000 0.402 261 G HA3 0.180 4.140 3.960 0.001 0.000 0.402 261 G C -1.349 173.520 174.900 -0.052 0.000 1.275 261 G CA -0.341 44.489 45.100 -0.449 0.000 1.003 261 G HN 0.633 nan 8.290 nan 0.000 0.500 262 V N 1.025 120.991 119.914 0.086 0.000 2.350 262 V HA 0.514 4.634 4.120 0.001 0.000 0.276 262 V C -0.374 175.794 176.094 0.124 0.000 1.028 262 V CA -0.443 61.925 62.300 0.112 0.000 0.860 262 V CB 1.039 32.879 31.823 0.029 0.000 0.990 262 V HN 0.819 nan 8.190 nan 0.000 0.453 263 Y N 5.391 125.694 120.300 0.005 0.000 2.335 263 Y HA 0.565 5.116 4.550 0.001 0.000 0.339 263 Y C 0.196 176.075 175.900 -0.035 0.000 0.987 263 Y CA -0.709 57.339 58.100 -0.085 0.000 1.140 263 Y CB 1.602 39.939 38.460 -0.205 0.000 1.173 263 Y HN 0.355 nan 8.280 nan 0.000 0.486 264 V N 6.424 126.004 119.914 -0.557 0.000 2.792 264 V HA 0.400 4.520 4.120 0.001 0.000 0.360 264 V C 0.899 176.698 176.094 -0.492 0.000 1.306 264 V CA -0.102 61.961 62.300 -0.394 0.000 1.245 264 V CB -0.327 31.391 31.823 -0.174 0.000 1.382 264 V HN 1.251 nan 8.190 nan 0.000 0.636 265 G N 2.626 110.779 108.800 -1.078 0.000 2.583 265 G HA2 -0.398 3.562 3.960 0.001 0.000 0.292 265 G HA3 -0.398 3.562 3.960 0.001 0.000 0.292 265 G C 1.127 175.879 174.900 -0.246 0.000 1.203 265 G CA 1.229 46.015 45.100 -0.523 0.000 0.987 265 G HN 1.002 nan 8.290 nan 0.000 0.554 266 T N 0.001 114.494 114.554 -0.103 0.000 3.072 266 T HA 0.251 4.601 4.350 0.001 0.000 0.266 266 T C 2.325 176.987 174.700 -0.063 0.000 1.127 266 T CA 1.605 63.672 62.100 -0.055 0.000 1.107 266 T CB -0.067 68.787 68.868 -0.024 0.000 0.910 266 T HN 0.543 nan 8.240 nan 0.000 0.513 267 L N 1.318 122.488 121.223 -0.089 0.000 2.554 267 L HA 0.181 4.522 4.340 0.001 0.000 0.226 267 L C 0.975 177.801 176.870 -0.073 0.000 1.137 267 L CA -0.278 54.520 54.840 -0.070 0.000 0.863 267 L CB -0.510 41.514 42.059 -0.057 0.000 0.985 267 L HN 0.175 nan 8.230 nan 0.000 0.451 268 S N 0.358 115.997 115.700 -0.101 0.000 2.576 268 S HA 0.073 4.543 4.470 0.001 0.000 0.272 268 S C 0.355 174.940 174.600 -0.025 0.000 1.352 268 S CA -0.366 57.796 58.200 -0.064 0.000 1.021 268 S CB 0.451 63.627 63.200 -0.040 0.000 0.887 268 S HN 0.171 nan 8.310 nan 0.000 0.542 269 K N 2.451 122.847 120.400 -0.008 0.000 2.511 269 K HA -0.014 4.306 4.320 0.001 0.000 0.280 269 K C -1.689 174.914 176.600 0.006 0.000 1.008 269 K CA -0.899 55.389 56.287 0.002 0.000 1.050 269 K CB -0.097 32.410 32.500 0.011 0.000 0.889 269 K HN 0.314 nan 8.250 nan 0.000 0.484 270 P HA -0.236 nan 4.420 nan 0.000 0.216 270 P C 0.569 177.870 177.300 0.003 0.000 1.154 270 P CA 1.417 64.518 63.100 0.002 0.000 0.865 270 P CB 0.222 31.922 31.700 0.001 0.000 0.789 271 E N -0.837 119.368 120.200 0.008 0.000 2.077 271 E HA -0.112 4.238 4.350 0.001 0.000 0.193 271 E C 1.950 178.555 176.600 0.008 0.000 0.989 271 E CA 1.044 57.450 56.400 0.011 0.000 0.800 271 E CB -0.453 29.261 29.700 0.022 0.000 0.746 271 E HN 0.053 nan 8.360 nan 0.000 0.452 272 V N 1.765 121.690 119.914 0.019 0.000 2.358 272 V HA -0.259 3.862 4.120 0.001 0.000 0.246 272 V C 2.411 178.440 176.094 -0.107 0.000 1.047 272 V CA 1.657 63.954 62.300 -0.005 0.000 1.035 272 V CB -0.496 31.364 31.823 0.063 0.000 0.658 272 V HN 0.220 nan 8.190 nan 0.000 0.452 273 K N 0.204 120.605 120.400 0.002 0.000 2.044 273 K HA -0.303 4.017 4.320 0.001 0.000 0.210 273 K C 2.203 178.770 176.600 -0.056 0.000 1.049 273 K CA 2.369 58.689 56.287 0.054 0.000 0.927 273 K CB -0.087 32.445 32.500 0.052 0.000 0.713 273 K HN 0.457 nan 8.250 nan 0.000 0.443 274 E N 0.206 120.369 120.200 -0.061 0.000 2.112 274 E HA -0.031 4.319 4.350 0.001 0.000 0.190 274 E C 1.619 178.149 176.600 -0.117 0.000 0.979 274 E CA 1.274 57.634 56.400 -0.067 0.000 0.814 274 E CB -0.165 29.516 29.700 -0.032 0.000 0.762 274 E HN 0.374 nan 8.360 nan 0.000 0.460 275 A N 0.076 122.813 122.820 -0.139 0.000 1.908 275 A HA -0.147 4.173 4.320 0.001 0.000 0.218 275 A C 2.439 179.818 177.584 -0.342 0.000 1.181 275 A CA 1.771 53.723 52.037 -0.140 0.000 0.627 275 A CB -0.707 18.303 19.000 0.017 0.000 0.818 275 A HN 0.204 nan 8.150 nan 0.000 0.445 276 V N -0.220 119.306 119.914 -0.647 0.000 2.346 276 V HA -0.184 3.937 4.120 0.001 0.000 0.244 276 V C 2.269 178.081 176.094 -0.469 0.000 1.037 276 V CA 2.058 63.864 62.300 -0.822 0.000 1.029 276 V CB -0.756 30.218 31.823 -1.415 0.000 0.663 276 V HN 0.632 nan 8.190 nan 0.000 0.454 277 E N 0.708 120.727 120.200 -0.302 0.000 2.347 277 E HA -0.112 4.238 4.350 0.001 0.000 0.196 277 E C 2.104 178.652 176.600 -0.087 0.000 1.008 277 E CA 1.159 57.496 56.400 -0.105 0.000 0.852 277 E CB -0.113 29.583 29.700 -0.006 0.000 0.783 277 E HN 0.712 nan 8.360 nan 0.000 0.505 278 S N 0.445 116.077 115.700 -0.113 0.000 2.603 278 S HA 0.193 4.663 4.470 0.001 0.000 0.220 278 S C 0.991 175.532 174.600 -0.099 0.000 0.967 278 S CA -0.108 58.043 58.200 -0.081 0.000 0.920 278 S CB 0.065 63.228 63.200 -0.061 0.000 0.773 278 S HN 0.192 nan 8.310 nan 0.000 0.529 279 A N 2.593 125.322 122.820 -0.152 0.000 2.483 279 A HA 0.324 4.645 4.320 0.001 0.000 0.238 279 A C 0.965 178.459 177.584 -0.150 0.000 1.070 279 A CA 0.227 52.161 52.037 -0.171 0.000 0.770 279 A CB 0.126 18.978 19.000 -0.247 0.000 1.008 279 A HN 0.559 nan 8.150 nan 0.000 0.497 280 D N -0.123 120.191 120.400 -0.144 0.000 2.369 280 D HA 0.288 4.928 4.640 0.001 0.000 0.211 280 D C -0.249 175.967 176.300 -0.141 0.000 1.077 280 D CA 0.007 53.936 54.000 -0.119 0.000 0.842 280 D CB 0.112 40.861 40.800 -0.086 0.000 0.947 280 D HN 0.274 nan 8.370 nan 0.000 0.509 281 L N 0.190 121.299 121.223 -0.191 0.000 2.588 281 L HA 0.467 4.807 4.340 0.001 0.000 0.263 281 L C -2.076 174.661 176.870 -0.221 0.000 0.935 281 L CA -0.753 53.975 54.840 -0.187 0.000 0.891 281 L CB 2.028 43.971 42.059 -0.193 0.000 1.318 281 L HN -0.062 nan 8.230 nan 0.000 0.409 282 I N 5.988 126.431 120.570 -0.211 0.000 2.382 282 I HA 0.376 4.546 4.170 0.001 0.000 0.286 282 I C -0.709 175.355 176.117 -0.088 0.000 1.002 282 I CA -0.564 60.597 61.300 -0.232 0.000 1.135 282 I CB 1.643 39.370 38.000 -0.455 0.000 1.288 282 I HN 0.468 nan 8.210 nan 0.000 0.448 283 L N 5.851 127.071 121.223 -0.005 0.000 2.288 283 L HA 0.288 4.629 4.340 0.001 0.000 0.283 283 L C 0.420 177.372 176.870 0.137 0.000 1.072 283 L CA -0.138 54.799 54.840 0.161 0.000 0.862 283 L CB 0.920 43.104 42.059 0.208 0.000 1.245 283 L HN 0.559 nan 8.230 nan 0.000 0.432 284 S N 3.416 119.221 115.700 0.175 0.000 2.410 284 S HA 0.424 4.894 4.470 0.001 0.000 0.304 284 S C -0.268 174.419 174.600 0.145 0.000 1.095 284 S CA -0.584 57.693 58.200 0.127 0.000 1.089 284 S CB 0.782 64.055 63.200 0.122 0.000 0.968 284 S HN 0.289 nan 8.310 nan 0.000 0.480 285 V N 5.196 125.129 119.914 0.031 0.000 2.288 285 V HA 0.616 4.737 4.120 0.001 0.000 0.266 285 V C 1.116 177.175 176.094 -0.059 0.000 1.048 285 V CA 0.092 62.355 62.300 -0.063 0.000 0.842 285 V CB -0.027 31.671 31.823 -0.209 0.000 1.064 285 V HN 1.267 nan 8.190 nan 0.000 0.472 286 G N 4.091 112.812 108.800 -0.130 0.000 2.303 286 G HA2 -0.005 3.956 3.960 0.001 0.000 0.260 286 G HA3 -0.005 3.956 3.960 0.001 0.000 0.260 286 G C 0.273 175.188 174.900 0.024 0.000 1.106 286 G CA -0.115 44.939 45.100 -0.077 0.000 0.900 286 G HN 1.411 nan 8.290 nan 0.000 0.495 287 A N -0.243 122.605 122.820 0.046 0.000 2.511 287 A HA 0.629 4.949 4.320 0.001 0.000 0.242 287 A C 0.494 178.207 177.584 0.215 0.000 1.069 287 A CA 0.711 52.862 52.037 0.191 0.000 0.763 287 A CB 0.683 19.833 19.000 0.252 0.000 1.001 287 A HN 1.587 nan 8.150 nan 0.000 0.498 288 L N 3.663 124.965 121.223 0.132 0.000 2.529 288 L HA 0.335 4.676 4.340 0.001 0.000 0.258 288 L C -0.934 175.973 176.870 0.061 0.000 1.032 288 L CA -0.410 54.480 54.840 0.084 0.000 0.899 288 L CB 0.751 42.829 42.059 0.032 0.000 1.174 288 L HN 0.721 nan 8.230 nan 0.000 0.458 289 L N 3.625 124.882 121.223 0.056 0.000 2.583 289 L HA 0.212 4.552 4.340 0.001 0.000 0.239 289 L C 0.950 177.880 176.870 0.101 0.000 1.347 289 L CA -0.139 54.702 54.840 0.001 0.000 1.246 289 L CB -0.095 41.931 42.059 -0.055 0.000 1.496 289 L HN 0.628 nan 8.230 nan 0.000 0.413 290 S N -1.953 113.774 115.700 0.046 0.000 2.614 290 S HA 0.066 4.537 4.470 0.001 0.000 0.265 290 S C 1.133 175.621 174.600 -0.187 0.000 1.303 290 S CA -0.383 57.844 58.200 0.045 0.000 1.000 290 S CB 1.312 64.506 63.200 -0.009 0.000 0.935 290 S HN 0.539 nan 8.310 nan 0.000 0.551 291 D N 1.718 121.912 120.400 -0.343 0.000 2.127 291 D HA -0.238 4.403 4.640 0.001 0.000 0.190 291 D C 1.423 177.605 176.300 -0.196 0.000 1.000 291 D CA 1.549 55.136 54.000 -0.688 0.000 0.839 291 D CB -0.731 39.809 40.800 -0.433 0.000 0.955 291 D HN 0.499 nan 8.370 nan 0.000 0.446 292 F N 0.489 120.311 119.950 -0.213 0.000 2.293 292 F HA 0.029 4.556 4.527 0.001 0.000 0.300 292 F C 2.162 177.845 175.800 -0.195 0.000 1.086 292 F CA 0.503 58.418 58.000 -0.142 0.000 1.375 292 F CB -1.391 37.529 39.000 -0.133 0.000 1.045 292 F HN 0.029 nan 8.300 nan 0.000 0.516 293 N N -0.510 118.191 118.700 0.002 0.000 2.459 293 N HA -0.096 4.645 4.740 0.001 0.000 0.181 293 N C 0.902 176.381 175.510 -0.051 0.000 1.046 293 N CA 1.230 54.257 53.050 -0.039 0.000 0.904 293 N CB -0.008 38.466 38.487 -0.021 0.000 0.964 293 N HN 0.038 nan 8.380 nan 0.000 0.444 294 T N -1.615 112.863 114.554 -0.127 0.000 3.209 294 T HA 0.291 4.641 4.350 0.001 0.000 0.295 294 T C 0.376 174.980 174.700 -0.159 0.000 0.977 294 T CA 0.091 62.095 62.100 -0.159 0.000 0.922 294 T CB 0.472 69.102 68.868 -0.396 0.000 1.152 294 T HN 0.210 nan 8.240 nan 0.000 0.527 295 G N 2.274 110.995 108.800 -0.131 0.000 2.338 295 G HA2 -0.257 3.704 3.960 0.001 0.000 0.296 295 G HA3 -0.257 3.704 3.960 0.001 0.000 0.296 295 G C 0.376 175.179 174.900 -0.161 0.000 1.040 295 G CA 0.275 45.313 45.100 -0.102 0.000 1.004 295 G HN 0.633 nan 8.290 nan 0.000 0.509 296 S N -1.620 113.882 115.700 -0.329 0.000 3.608 296 S HA -0.227 4.243 4.470 0.001 0.000 0.382 296 S C 1.017 175.386 174.600 -0.384 0.000 0.945 296 S CA 1.222 59.090 58.200 -0.554 0.000 1.256 296 S CB -1.826 61.282 63.200 -0.154 0.000 0.913 296 S HN 2.030 nan 8.310 nan 0.000 0.518 297 F N -1.770 118.135 119.950 -0.074 0.000 3.056 297 F HA -0.257 4.270 4.527 0.001 0.000 0.301 297 F C 1.179 176.926 175.800 -0.088 0.000 0.907 297 F CA 0.548 58.468 58.000 -0.133 0.000 1.113 297 F CB -2.424 36.517 39.000 -0.098 0.000 1.123 297 F HN 0.566 nan 8.300 nan 0.000 0.661 298 S N -2.658 113.054 115.700 0.021 0.000 2.540 298 S HA 0.184 4.654 4.470 0.001 0.000 0.218 298 S C 0.433 175.110 174.600 0.128 0.000 0.977 298 S CA -0.417 57.819 58.200 0.059 0.000 0.918 298 S CB -0.014 63.192 63.200 0.011 0.000 0.806 298 S HN 0.264 nan 8.310 nan 0.000 0.496 299 Y N 2.445 122.676 120.300 -0.115 0.000 2.904 299 Y HA 0.288 4.838 4.550 0.001 0.000 0.336 299 Y C 1.075 176.879 175.900 -0.161 0.000 1.263 299 Y CA -0.770 57.227 58.100 -0.172 0.000 1.547 299 Y CB 0.182 38.428 38.460 -0.357 0.000 1.272 299 Y HN 0.282 nan 8.280 nan 0.000 0.596 300 S N 4.113 119.821 115.700 0.013 0.000 2.407 300 S HA 0.324 4.795 4.470 0.001 0.000 0.166 300 S C -0.988 173.661 174.600 0.082 0.000 1.445 300 S CA -0.520 57.699 58.200 0.031 0.000 1.260 300 S CB -0.679 62.552 63.200 0.052 0.000 1.401 300 S HN 0.495 nan 8.310 nan 0.000 0.379 301 Y N 2.035 122.377 120.300 0.070 0.000 2.597 301 Y HA 0.076 4.626 4.550 0.001 0.000 0.336 301 Y C 1.772 177.671 175.900 -0.002 0.000 1.216 301 Y CA -0.387 57.710 58.100 -0.005 0.000 1.463 301 Y CB 0.689 39.152 38.460 0.005 0.000 1.303 301 Y HN 0.287 nan 8.280 nan 0.000 0.576 302 K N 0.889 121.367 120.400 0.130 0.000 2.186 302 K HA -0.006 4.315 4.320 0.001 0.000 0.202 302 K C 0.859 177.486 176.600 0.045 0.000 1.052 302 K CA 0.710 57.035 56.287 0.064 0.000 0.965 302 K CB -0.215 32.299 32.500 0.024 0.000 0.746 302 K HN 0.705 nan 8.250 nan 0.000 0.457 303 T N -0.224 114.341 114.554 0.018 0.000 2.904 303 T HA 0.251 4.601 4.350 0.001 0.000 0.290 303 T C 0.721 175.434 174.700 0.021 0.000 1.018 303 T CA -0.547 61.546 62.100 -0.011 0.000 1.075 303 T CB 1.552 70.378 68.868 -0.071 0.000 0.986 303 T HN -0.038 nan 8.240 nan 0.000 0.523 304 K N 0.663 121.072 120.400 0.014 0.000 2.374 304 K HA 0.138 4.458 4.320 0.001 0.000 0.196 304 K C 0.625 177.230 176.600 0.009 0.000 1.023 304 K CA -0.158 56.148 56.287 0.030 0.000 1.103 304 K CB 0.104 32.620 32.500 0.026 0.000 0.848 304 K HN 0.439 nan 8.250 nan 0.000 0.528 305 N N 1.951 120.636 118.700 -0.025 0.000 3.188 305 N HA 0.064 4.805 4.740 0.001 0.000 0.279 305 N C -1.286 174.184 175.510 -0.068 0.000 1.213 305 N CA 0.012 53.037 53.050 -0.041 0.000 1.138 305 N CB 0.117 38.570 38.487 -0.056 0.000 1.417 305 N HN -0.016 nan 8.380 nan 0.000 0.526 306 I N 2.174 122.721 120.570 -0.037 0.000 2.406 306 I HA 0.314 4.484 4.170 0.001 0.000 0.290 306 I C -0.200 175.902 176.117 -0.025 0.000 0.999 306 I CA -0.996 60.277 61.300 -0.046 0.000 1.124 306 I CB 1.408 39.416 38.000 0.014 0.000 1.289 306 I HN -0.115 nan 8.210 nan 0.000 0.441 307 V N 6.384 126.270 119.914 -0.047 0.000 2.370 307 V HA 0.300 4.420 4.120 0.001 0.000 0.283 307 V C 0.270 176.295 176.094 -0.115 0.000 1.023 307 V CA -0.691 61.536 62.300 -0.121 0.000 0.857 307 V CB 1.395 33.099 31.823 -0.199 0.000 0.985 307 V HN 0.638 nan 8.190 nan 0.000 0.443 308 E N 4.662 124.781 120.200 -0.136 0.000 2.081 308 E HA 0.411 4.761 4.350 0.001 0.000 0.276 308 E C -1.234 175.173 176.600 -0.321 0.000 0.950 308 E CA -0.290 56.034 56.400 -0.126 0.000 0.776 308 E CB 1.228 30.965 29.700 0.061 0.000 1.094 308 E HN 0.532 nan 8.360 nan 0.000 0.402 309 F N 3.112 122.870 119.950 -0.320 0.000 2.411 309 F HA 0.266 4.793 4.527 0.001 0.000 0.350 309 F C 0.893 176.356 175.800 -0.562 0.000 1.114 309 F CA -0.237 57.577 58.000 -0.310 0.000 1.135 309 F CB 0.714 39.590 39.000 -0.207 0.000 1.120 309 F HN 0.385 nan 8.300 nan 0.000 0.495 310 H N 0.084 119.084 119.070 -0.117 0.000 2.894 310 H HA 0.173 4.729 4.556 0.001 0.000 0.368 310 H C 0.786 176.014 175.328 -0.166 0.000 1.181 310 H CA -0.197 55.733 56.048 -0.197 0.000 1.146 310 H CB 2.014 31.498 29.762 -0.464 0.000 1.839 310 H HN 0.554 nan 8.280 nan 0.000 0.557 311 S N 0.324 115.978 115.700 -0.076 0.000 2.374 311 S HA -0.208 4.262 4.470 0.001 0.000 0.227 311 S C 0.940 175.472 174.600 -0.113 0.000 1.037 311 S CA 1.984 60.032 58.200 -0.252 0.000 1.024 311 S CB -0.131 62.553 63.200 -0.859 0.000 0.861 311 S HN 0.759 nan 8.310 nan 0.000 0.456 312 D N 0.438 120.841 120.400 0.005 0.000 2.469 312 D HA 0.116 4.756 4.640 0.001 0.000 0.213 312 D C 0.537 176.965 176.300 0.214 0.000 1.135 312 D CA -0.108 53.945 54.000 0.089 0.000 0.834 312 D CB -0.272 40.582 40.800 0.090 0.000 1.009 312 D HN 0.770 nan 8.370 nan 0.000 0.507 313 H N -2.329 116.785 119.070 0.072 0.000 2.950 313 H HA 0.484 5.040 4.556 0.001 0.000 0.307 313 H C -1.622 173.793 175.328 0.144 0.000 1.403 313 H CA -0.902 55.207 56.048 0.103 0.000 1.145 313 H CB 0.599 30.405 29.762 0.073 0.000 1.844 313 H HN -0.233 nan 8.280 nan 0.000 0.515 314 M N 1.224 120.900 119.600 0.126 0.000 2.602 314 M HA 0.464 4.944 4.480 0.001 0.000 0.312 314 M C -0.563 175.881 176.300 0.241 0.000 1.181 314 M CA -0.622 54.687 55.300 0.015 0.000 0.910 314 M CB 2.604 35.164 32.600 -0.067 0.000 1.723 314 M HN 0.723 nan 8.290 nan 0.000 0.459 315 K N 1.782 122.262 120.400 0.134 0.000 2.468 315 K HA 0.762 5.082 4.320 0.001 0.000 0.252 315 K C -1.892 174.775 176.600 0.112 0.000 0.932 315 K CA -0.441 55.974 56.287 0.214 0.000 0.794 315 K CB 2.057 34.685 32.500 0.214 0.000 1.241 315 K HN 0.711 nan 8.250 nan 0.000 0.428 316 I N 5.386 126.068 120.570 0.186 0.000 2.468 316 I HA 0.347 4.517 4.170 0.001 0.000 0.285 316 I C 0.382 176.555 176.117 0.094 0.000 1.039 316 I CA -0.704 60.657 61.300 0.102 0.000 1.074 316 I CB 1.650 39.723 38.000 0.121 0.000 1.228 316 I HN 0.874 nan 8.210 nan 0.000 0.436 317 R N 3.326 123.858 120.500 0.053 0.000 3.869 317 R HA -0.275 4.065 4.340 0.001 0.000 0.424 317 R C 0.631 176.962 176.300 0.052 0.000 0.241 317 R CA 1.853 57.981 56.100 0.047 0.000 1.351 317 R CB -0.880 29.442 30.300 0.036 0.000 0.979 317 R HN 0.655 nan 8.270 nan 0.000 0.572 318 N N 1.300 120.020 118.700 0.035 0.000 2.353 318 N HA 0.149 4.890 4.740 0.001 0.000 0.185 318 N C -0.157 175.345 175.510 -0.013 0.000 1.098 318 N CA 0.761 53.821 53.050 0.016 0.000 0.872 318 N CB 0.538 39.027 38.487 0.004 0.000 0.970 318 N HN 0.438 nan 8.380 nan 0.000 0.467 319 A N 1.123 123.935 122.820 -0.013 0.000 2.362 319 A HA 0.391 4.711 4.320 0.001 0.000 0.276 319 A C 0.236 177.723 177.584 -0.161 0.000 1.153 319 A CA 0.079 52.035 52.037 -0.133 0.000 0.813 319 A CB 0.303 19.249 19.000 -0.090 0.000 1.081 319 A HN -0.031 nan 8.150 nan 0.000 0.507 320 T N 2.308 116.683 114.554 -0.298 0.000 2.859 320 T HA 0.564 4.914 4.350 0.001 0.000 0.281 320 T C -0.855 173.568 174.700 -0.462 0.000 1.005 320 T CA 0.197 62.193 62.100 -0.174 0.000 1.025 320 T CB 0.348 69.172 68.868 -0.074 0.000 0.977 320 T HN 0.345 nan 8.240 nan 0.000 0.458 321 F N 3.676 123.670 119.950 0.073 0.000 2.453 321 F HA 0.335 4.863 4.527 0.001 0.000 0.358 321 F C -2.236 173.618 175.800 0.089 0.000 1.129 321 F CA -2.536 55.498 58.000 0.057 0.000 1.200 321 F CB 0.822 39.842 39.000 0.034 0.000 1.431 321 F HN 0.259 nan 8.300 nan 0.000 0.503 322 P HA 0.201 nan 4.420 nan 0.000 0.268 322 P C 0.987 178.372 177.300 0.141 0.000 1.204 322 P CA 0.845 64.011 63.100 0.110 0.000 0.768 322 P CB 1.080 32.791 31.700 0.017 0.000 0.842 323 G N 1.281 110.170 108.800 0.148 0.000 2.241 323 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 323 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 323 G C -0.004 174.980 174.900 0.139 0.000 0.998 323 G CA -0.076 45.099 45.100 0.124 0.000 0.621 323 G HN 0.536 nan 8.290 nan 0.000 0.519 324 V N 2.626 122.638 119.914 0.164 0.000 2.387 324 V HA 0.338 4.459 4.120 0.001 0.000 0.260 324 V C 0.683 176.837 176.094 0.100 0.000 1.054 324 V CA 0.191 62.570 62.300 0.131 0.000 0.967 324 V CB 1.037 32.924 31.823 0.107 0.000 1.036 324 V HN 0.475 nan 8.190 nan 0.000 0.481 325 Q N 4.822 124.681 119.800 0.097 0.000 2.279 325 Q HA 0.283 4.623 4.340 0.001 0.000 0.256 325 Q C 1.336 177.335 176.000 -0.001 0.000 0.937 325 Q CA -0.293 55.524 55.803 0.024 0.000 0.933 325 Q CB 1.502 30.229 28.738 -0.018 0.000 1.189 325 Q HN 0.873 nan 8.270 nan 0.000 0.417 326 M N 1.198 120.794 119.600 -0.007 0.000 2.213 326 M HA -0.174 4.306 4.480 0.001 0.000 0.263 326 M C 1.629 177.924 176.300 -0.009 0.000 1.062 326 M CA 1.603 56.946 55.300 0.072 0.000 1.105 326 M CB -0.263 32.420 32.600 0.138 0.000 1.385 326 M HN 0.373 nan 8.290 nan 0.000 0.417 327 K N 1.209 121.499 120.400 -0.183 0.000 2.020 327 K HA -0.142 4.178 4.320 0.001 0.000 0.212 327 K C 1.333 177.821 176.600 -0.188 0.000 1.050 327 K CA 2.230 58.342 56.287 -0.292 0.000 0.929 327 K CB -0.526 31.609 32.500 -0.608 0.000 0.714 327 K HN 0.456 nan 8.250 nan 0.000 0.443 328 F N -0.262 119.713 119.950 0.042 0.000 2.293 328 F HA 0.021 4.549 4.527 0.001 0.000 0.297 328 F C 2.176 177.997 175.800 0.035 0.000 1.089 328 F CA 0.319 58.339 58.000 0.033 0.000 1.377 328 F CB -0.767 38.251 39.000 0.030 0.000 1.051 328 F HN -0.161 nan 8.300 nan 0.000 0.511 329 V N 0.247 120.281 119.914 0.199 0.000 2.295 329 V HA -0.274 3.847 4.120 0.001 0.000 0.246 329 V C 2.464 178.655 176.094 0.162 0.000 1.049 329 V CA 1.603 63.998 62.300 0.158 0.000 1.024 329 V CB -0.741 31.167 31.823 0.141 0.000 0.648 329 V HN 0.270 nan 8.190 nan 0.000 0.447 330 L N -0.630 120.675 121.223 0.136 0.000 2.046 330 L HA -0.243 4.097 4.340 0.001 0.000 0.208 330 L C 2.716 179.601 176.870 0.026 0.000 1.077 330 L CA 1.691 56.550 54.840 0.033 0.000 0.747 330 L CB -0.571 41.425 42.059 -0.105 0.000 0.896 330 L HN 0.370 nan 8.230 nan 0.000 0.432 331 Q N -0.103 119.734 119.800 0.061 0.000 2.050 331 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 331 Q C 2.202 178.238 176.000 0.061 0.000 0.980 331 Q CA 1.565 57.409 55.803 0.068 0.000 0.840 331 Q CB -0.064 28.753 28.738 0.132 0.000 0.898 331 Q HN 0.466 nan 8.270 nan 0.000 0.424 332 K N 0.411 120.860 120.400 0.081 0.000 2.155 332 K HA -0.040 4.280 4.320 0.001 0.000 0.203 332 K C 2.082 178.703 176.600 0.035 0.000 1.052 332 K CA 0.596 56.914 56.287 0.052 0.000 0.948 332 K CB -0.031 32.500 32.500 0.053 0.000 0.728 332 K HN 0.167 nan 8.250 nan 0.000 0.448 333 L N 1.156 122.406 121.223 0.045 0.000 2.079 333 L HA -0.205 4.135 4.340 0.001 0.000 0.210 333 L C 2.202 179.074 176.870 0.004 0.000 1.081 333 L CA 1.097 55.958 54.840 0.034 0.000 0.752 333 L CB -0.389 41.708 42.059 0.064 0.000 0.896 333 L HN 0.209 nan 8.230 nan 0.000 0.433 334 L N -0.953 120.267 121.223 -0.006 0.000 2.187 334 L HA -0.218 4.122 4.340 0.001 0.000 0.213 334 L C 2.479 179.337 176.870 -0.020 0.000 1.100 334 L CA 1.285 56.108 54.840 -0.027 0.000 0.765 334 L CB -0.865 41.177 42.059 -0.028 0.000 0.904 334 L HN 0.292 nan 8.230 nan 0.000 0.437 335 T N -0.430 114.120 114.554 -0.006 0.000 2.788 335 T HA -0.119 4.231 4.350 0.001 0.000 0.268 335 T C 1.555 176.251 174.700 -0.007 0.000 1.044 335 T CA 1.516 63.614 62.100 -0.004 0.000 1.139 335 T CB -0.060 68.809 68.868 0.002 0.000 0.867 335 T HN 0.486 nan 8.240 nan 0.000 0.454 336 A N -0.726 122.090 122.820 -0.007 0.000 2.508 336 A HA 0.475 4.796 4.320 0.001 0.000 0.250 336 A C 1.719 179.297 177.584 -0.010 0.000 1.208 336 A CA -0.367 51.666 52.037 -0.005 0.000 0.960 336 A CB -0.210 18.791 19.000 0.001 0.000 1.099 336 A HN 0.387 nan 8.150 nan 0.000 0.542 337 I N 0.000 120.556 120.570 -0.024 0.000 2.394 337 I HA -0.181 3.989 4.170 0.001 0.000 0.251 337 I C 2.522 178.602 176.117 -0.061 0.000 1.136 337 I CA 1.504 62.779 61.300 -0.043 0.000 1.425 337 I CB 0.075 38.029 38.000 -0.077 0.000 1.079 337 I HN 0.337 nan 8.210 nan 0.000 0.425 338 A N -0.120 122.666 122.820 -0.057 0.000 1.883 338 A HA -0.320 4.000 4.320 0.001 0.000 0.217 338 A C 2.064 179.638 177.584 -0.016 0.000 1.186 338 A CA 2.322 54.328 52.037 -0.052 0.000 0.624 338 A CB -1.039 17.938 19.000 -0.039 0.000 0.822 338 A HN 0.552 nan 8.150 nan 0.000 0.444 339 D N -0.451 119.946 120.400 -0.005 0.000 2.117 339 D HA -0.023 4.617 4.640 0.001 0.000 0.197 339 D C 1.984 178.300 176.300 0.027 0.000 0.987 339 D CA 1.603 55.610 54.000 0.012 0.000 0.829 339 D CB -0.195 40.610 40.800 0.009 0.000 0.961 339 D HN 0.342 nan 8.370 nan 0.000 0.460 340 A N 0.084 122.920 122.820 0.025 0.000 1.972 340 A HA 0.112 4.432 4.320 0.001 0.000 0.219 340 A C 2.152 179.789 177.584 0.089 0.000 1.169 340 A CA 1.778 53.844 52.037 0.049 0.000 0.635 340 A CB -0.608 18.420 19.000 0.047 0.000 0.810 340 A HN 0.330 nan 8.150 nan 0.000 0.446 341 A N -0.068 122.798 122.820 0.078 0.000 2.387 341 A HA 0.216 4.536 4.320 0.001 0.000 0.234 341 A C 1.680 179.366 177.584 0.170 0.000 1.253 341 A CA 0.644 52.774 52.037 0.155 0.000 0.894 341 A CB -0.376 18.611 19.000 -0.022 0.000 0.963 341 A HN 0.656 nan 8.150 nan 0.000 0.508 342 K N -0.729 119.734 120.400 0.105 0.000 2.283 342 K HA -0.013 4.308 4.320 0.001 0.000 0.202 342 K C 1.294 177.956 176.600 0.103 0.000 1.048 342 K CA 1.426 57.766 56.287 0.087 0.000 0.948 342 K CB -0.313 32.217 32.500 0.050 0.000 0.742 342 K HN 0.204 nan 8.250 nan 0.000 0.458 343 G N 0.573 109.448 108.800 0.125 0.000 3.042 343 G HA2 -0.092 3.868 3.960 0.001 0.000 0.212 343 G HA3 -0.092 3.868 3.960 0.001 0.000 0.212 343 G C -0.484 174.509 174.900 0.154 0.000 1.166 343 G CA -0.450 44.716 45.100 0.109 0.000 0.767 343 G HN 0.371 nan 8.290 nan 0.000 0.546 344 Y N 1.977 122.332 120.300 0.093 0.000 2.402 344 Y HA 0.440 4.990 4.550 0.001 0.000 0.333 344 Y C 0.134 176.082 175.900 0.081 0.000 1.076 344 Y CA -0.918 57.249 58.100 0.111 0.000 1.299 344 Y CB 0.599 39.212 38.460 0.256 0.000 1.197 344 Y HN -0.117 nan 8.280 nan 0.000 0.517 345 K N 8.831 128.933 120.400 -0.496 0.000 2.264 345 K HA 0.321 4.642 4.320 0.001 0.000 0.277 345 K C -2.593 173.460 176.600 -0.913 0.000 1.067 345 K CA -1.845 54.133 56.287 -0.514 0.000 0.900 345 K CB 0.799 33.157 32.500 -0.236 0.000 1.124 345 K HN 0.487 nan 8.250 nan 0.000 0.469 346 P HA -0.047 nan 4.420 nan 0.000 0.263 346 P C -0.576 176.584 177.300 -0.233 0.000 1.195 346 P CA -0.214 62.563 63.100 -0.538 0.000 0.762 346 P CB 0.516 32.130 31.700 -0.142 0.000 0.799 347 V N 3.211 123.105 119.914 -0.032 0.000 2.607 347 V HA 0.402 4.522 4.120 0.001 0.000 0.289 347 V C 0.854 176.985 176.094 0.061 0.000 1.053 347 V CA -0.756 61.570 62.300 0.043 0.000 0.996 347 V CB 0.902 32.799 31.823 0.124 0.000 0.995 347 V HN 0.678 nan 8.190 nan 0.000 0.476 348 A N 4.346 127.185 122.820 0.031 0.000 2.483 348 A HA 0.483 4.804 4.320 0.001 0.000 0.238 348 A C 0.115 177.725 177.584 0.044 0.000 1.070 348 A CA -0.008 52.047 52.037 0.028 0.000 0.770 348 A CB 0.237 19.247 19.000 0.016 0.000 1.008 348 A HN 1.357 nan 8.150 nan 0.000 0.497 349 V N 0.189 120.117 119.914 0.023 0.000 2.716 349 V HA 0.651 4.771 4.120 0.001 0.000 0.304 349 V C -2.501 173.602 176.094 0.016 0.000 1.053 349 V CA -2.309 59.994 62.300 0.005 0.000 0.984 349 V CB 0.522 32.286 31.823 -0.098 0.000 1.021 349 V HN 0.749 nan 8.190 nan 0.000 0.467 350 P HA 0.297 nan 4.420 nan 0.000 0.266 350 P C -0.102 177.202 177.300 0.007 0.000 1.195 350 P CA 0.349 63.471 63.100 0.037 0.000 0.768 350 P CB 0.247 31.991 31.700 0.074 0.000 0.838 351 A N 3.074 125.902 122.820 0.013 0.000 2.407 351 A HA 0.232 4.552 4.320 0.001 0.000 0.248 351 A C 0.617 178.212 177.584 0.018 0.000 1.082 351 A CA -0.312 51.733 52.037 0.013 0.000 0.785 351 A CB -0.087 18.920 19.000 0.013 0.000 1.020 351 A HN 0.605 nan 8.150 nan 0.000 0.489 352 R N 1.234 121.750 120.500 0.028 0.000 2.638 352 R HA 0.119 4.459 4.340 0.001 0.000 0.268 352 R C -0.066 176.246 176.300 0.022 0.000 1.006 352 R CA 0.643 56.766 56.100 0.037 0.000 1.088 352 R CB -0.035 30.291 30.300 0.043 0.000 0.950 352 R HN 0.697 nan 8.270 nan 0.000 0.419 353 T N 7.382 121.946 114.554 0.018 0.000 2.905 353 T HA 0.071 4.422 4.350 0.001 0.000 0.299 353 T C -2.105 172.595 174.700 -0.001 0.000 1.024 353 T CA -0.472 61.632 62.100 0.006 0.000 1.151 353 T CB 0.372 69.239 68.868 -0.002 0.000 0.987 353 T HN 0.538 nan 8.240 nan 0.000 0.535 354 P HA 0.252 nan 4.420 nan 0.000 0.266 354 P C -0.369 176.920 177.300 -0.018 0.000 1.195 354 P CA -0.388 62.711 63.100 -0.003 0.000 0.768 354 P CB 0.295 31.997 31.700 0.003 0.000 0.838 355 A N 3.450 126.258 122.820 -0.019 0.000 2.547 355 A HA -0.015 4.305 4.320 0.001 0.000 0.233 355 A C 0.564 178.125 177.584 -0.039 0.000 1.067 355 A CA 0.031 52.044 52.037 -0.040 0.000 0.763 355 A CB -0.398 18.588 19.000 -0.022 0.000 1.007 355 A HN 0.566 nan 8.150 nan 0.000 0.506 356 N N 0.505 119.153 118.700 -0.087 0.000 2.458 356 N HA 0.294 5.034 4.740 0.001 0.000 0.258 356 N C 0.384 175.929 175.510 0.058 0.000 1.219 356 N CA 0.905 53.936 53.050 -0.032 0.000 0.902 356 N CB 0.661 39.062 38.487 -0.144 0.000 1.076 356 N HN 0.815 nan 8.380 nan 0.000 0.455 357 A N 1.483 124.356 122.820 0.089 0.000 2.425 357 A HA 0.463 4.784 4.320 0.001 0.000 0.242 357 A C 0.550 178.213 177.584 0.132 0.000 1.077 357 A CA -0.456 51.635 52.037 0.090 0.000 0.781 357 A CB 0.025 19.067 19.000 0.070 0.000 1.020 357 A HN 0.755 nan 8.150 nan 0.000 0.494 358 A N 0.778 123.659 122.820 0.102 0.000 2.531 358 A HA 0.468 4.788 4.320 0.001 0.000 0.236 358 A C 0.371 178.006 177.584 0.085 0.000 1.062 358 A CA 0.640 52.740 52.037 0.105 0.000 0.760 358 A CB -0.571 18.473 19.000 0.073 0.000 0.995 358 A HN 2.195 nan 8.150 nan 0.000 0.501 359 V N -0.127 119.831 119.914 0.074 0.000 3.049 359 V HA 0.762 4.883 4.120 0.001 0.000 0.309 359 V C -2.752 173.334 176.094 -0.015 0.000 1.148 359 V CA -2.120 60.187 62.300 0.011 0.000 0.990 359 V CB 1.416 33.215 31.823 -0.041 0.000 1.039 359 V HN 0.821 nan 8.190 nan 0.000 0.430 360 P HA 0.290 nan 4.420 nan 0.000 0.269 360 P C 0.908 178.172 177.300 -0.060 0.000 1.209 360 P CA 0.352 63.432 63.100 -0.033 0.000 0.776 360 P CB 1.201 32.881 31.700 -0.033 0.000 0.876 361 A N 2.582 125.378 122.820 -0.040 0.000 2.084 361 A HA -0.197 4.123 4.320 0.001 0.000 0.221 361 A C 2.071 179.609 177.584 -0.076 0.000 1.161 361 A CA 2.111 54.119 52.037 -0.047 0.000 0.653 361 A CB -1.279 17.710 19.000 -0.018 0.000 0.802 361 A HN 0.671 nan 8.150 nan 0.000 0.457 362 S N -1.488 114.170 115.700 -0.071 0.000 2.562 362 S HA 0.030 4.500 4.470 0.001 0.000 0.221 362 S C 0.983 175.521 174.600 -0.104 0.000 0.975 362 S CA 0.777 58.934 58.200 -0.072 0.000 0.918 362 S CB -1.009 62.161 63.200 -0.050 0.000 0.772 362 S HN 0.458 nan 8.310 nan 0.000 0.531 363 T N 4.715 119.182 114.554 -0.146 0.000 2.822 363 T HA 0.181 4.531 4.350 0.001 0.000 0.288 363 T C -2.687 171.877 174.700 -0.226 0.000 0.991 363 T CA -1.244 60.741 62.100 -0.192 0.000 1.176 363 T CB -0.113 68.597 68.868 -0.264 0.000 0.951 363 T HN 0.182 nan 8.240 nan 0.000 0.526 364 P HA 0.086 nan 4.420 nan 0.000 0.266 364 P C -0.086 177.081 177.300 -0.220 0.000 1.195 364 P CA -0.144 62.867 63.100 -0.149 0.000 0.768 364 P CB 0.332 31.976 31.700 -0.093 0.000 0.838 365 L N 3.627 124.735 121.223 -0.192 0.000 2.490 365 L HA 0.074 4.415 4.340 0.001 0.000 0.274 365 L C 1.054 177.848 176.870 -0.128 0.000 1.201 365 L CA 0.685 55.399 54.840 -0.210 0.000 0.869 365 L CB 0.021 42.015 42.059 -0.108 0.000 1.123 365 L HN 0.266 nan 8.230 nan 0.000 0.484 366 K N 2.768 123.104 120.400 -0.106 0.000 2.435 366 K HA 0.254 4.574 4.320 0.001 0.000 0.251 366 K C 0.281 176.868 176.600 -0.022 0.000 0.954 366 K CA -0.821 55.448 56.287 -0.030 0.000 0.820 366 K CB 2.024 34.524 32.500 -0.000 0.000 1.292 366 K HN 0.482 nan 8.250 nan 0.000 0.436 367 Q N 1.048 120.847 119.800 -0.002 0.000 2.030 367 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 367 Q C 1.586 177.609 176.000 0.037 0.000 0.986 367 Q CA 1.839 57.633 55.803 -0.015 0.000 0.843 367 Q CB 0.132 29.001 28.738 0.219 0.000 0.904 367 Q HN 0.663 nan 8.270 nan 0.000 0.420 368 E N -0.039 120.244 120.200 0.137 0.000 2.070 368 E HA -0.232 4.118 4.350 0.001 0.000 0.197 368 E C 1.722 178.364 176.600 0.071 0.000 1.004 368 E CA 1.391 57.879 56.400 0.147 0.000 0.805 368 E CB -0.255 29.512 29.700 0.112 0.000 0.744 368 E HN 0.401 nan 8.360 nan 0.000 0.451 369 W N 0.967 122.190 121.300 -0.128 0.000 2.335 369 W HA -0.245 4.416 4.660 0.001 0.000 0.311 369 W C 2.363 178.680 176.519 -0.338 0.000 1.213 369 W CA 2.310 59.540 57.345 -0.191 0.000 1.274 369 W CB -0.282 29.061 29.460 -0.196 0.000 1.148 369 W HN 0.112 nan 8.180 nan 0.000 0.498 370 M N -0.701 118.739 119.600 -0.267 0.000 2.067 370 M HA -0.203 4.277 4.480 0.001 0.000 0.260 370 M C 1.945 177.756 176.300 -0.814 0.000 1.069 370 M CA 2.567 57.386 55.300 -0.801 0.000 1.117 370 M CB -0.797 31.213 32.600 -0.983 0.000 1.334 370 M HN 0.163 nan 8.290 nan 0.000 0.407 371 W N 0.316 121.421 121.300 -0.326 0.000 2.363 371 W HA -0.194 4.466 4.660 0.001 0.000 0.296 371 W C 2.136 178.493 176.519 -0.271 0.000 1.212 371 W CA 0.848 58.023 57.345 -0.284 0.000 1.260 371 W CB -0.812 28.530 29.460 -0.197 0.000 1.131 371 W HN 0.362 nan 8.180 nan 0.000 0.530 372 N N 0.436 119.057 118.700 -0.131 0.000 2.270 372 N HA -0.180 4.560 4.740 0.001 0.000 0.181 372 N C 1.662 176.977 175.510 -0.326 0.000 1.016 372 N CA 1.388 54.319 53.050 -0.198 0.000 0.870 372 N CB -0.269 38.089 38.487 -0.214 0.000 0.979 372 N HN 0.100 nan 8.380 nan 0.000 0.431 373 Q N -0.311 119.128 119.800 -0.600 0.000 2.187 373 Q HA 0.097 4.437 4.340 0.001 0.000 0.199 373 Q C 1.765 177.670 176.000 -0.160 0.000 0.957 373 Q CA 0.473 55.917 55.803 -0.598 0.000 0.857 373 Q CB -0.308 27.639 28.738 -1.318 0.000 0.929 373 Q HN 0.345 nan 8.270 nan 0.000 0.453 374 L N -0.110 121.056 121.223 -0.096 0.000 2.129 374 L HA -0.076 4.264 4.340 0.001 0.000 0.212 374 L C 1.905 178.900 176.870 0.209 0.000 1.087 374 L CA 2.323 57.271 54.840 0.181 0.000 0.757 374 L CB -1.053 41.054 42.059 0.081 0.000 0.896 374 L HN 0.321 nan 8.230 nan 0.000 0.434 375 G N -0.891 107.975 108.800 0.108 0.000 2.499 375 G HA2 -0.322 3.638 3.960 0.001 0.000 0.221 375 G HA3 -0.322 3.638 3.960 0.001 0.000 0.221 375 G C 1.384 176.344 174.900 0.100 0.000 1.109 375 G CA 0.911 46.075 45.100 0.106 0.000 0.749 375 G HN 0.496 nan 8.290 nan 0.000 0.568 376 N N -0.032 118.740 118.700 0.121 0.000 2.216 376 N HA -0.064 4.676 4.740 0.001 0.000 0.183 376 N C 1.640 177.263 175.510 0.189 0.000 1.017 376 N CA 0.653 53.783 53.050 0.133 0.000 0.861 376 N CB -0.420 38.150 38.487 0.139 0.000 0.986 376 N HN 0.400 nan 8.380 nan 0.000 0.428 377 F N 1.845 121.856 119.950 0.101 0.000 2.234 377 F HA 0.186 4.713 4.527 0.001 0.000 0.296 377 F C 0.620 176.441 175.800 0.036 0.000 1.089 377 F CA 0.059 58.112 58.000 0.087 0.000 1.343 377 F CB -0.296 38.780 39.000 0.127 0.000 1.040 377 F HN -0.173 nan 8.300 nan 0.000 0.498 378 L N 2.346 123.459 121.223 -0.183 0.000 2.483 378 L HA 0.100 4.440 4.340 0.001 0.000 0.276 378 L C 0.069 176.791 176.870 -0.246 0.000 1.213 378 L CA 0.121 54.775 54.840 -0.310 0.000 0.843 378 L CB 0.264 42.266 42.059 -0.096 0.000 1.107 378 L HN 0.302 nan 8.230 nan 0.000 0.487 379 Q N 1.116 120.751 119.800 -0.275 0.000 2.484 379 Q HA 0.426 4.766 4.340 0.001 0.000 0.285 379 Q C -1.162 174.751 176.000 -0.144 0.000 1.097 379 Q CA -1.043 54.653 55.803 -0.179 0.000 0.802 379 Q CB 1.819 30.446 28.738 -0.185 0.000 1.444 379 Q HN 0.456 nan 8.270 nan 0.000 0.429 380 E N -0.062 120.080 120.200 -0.096 0.000 2.465 380 E HA 0.167 4.517 4.350 0.001 0.000 0.260 380 E C 0.431 176.984 176.600 -0.078 0.000 0.980 380 E CA 1.455 57.810 56.400 -0.076 0.000 0.927 380 E CB 0.233 29.904 29.700 -0.050 0.000 0.934 380 E HN 0.942 nan 8.360 nan 0.000 0.459 381 G N 3.456 112.213 108.800 -0.072 0.000 2.213 381 G HA2 -0.214 3.746 3.960 0.001 0.000 0.236 381 G HA3 -0.214 3.746 3.960 0.001 0.000 0.236 381 G C -0.068 174.791 174.900 -0.069 0.000 0.991 381 G CA -0.134 44.933 45.100 -0.055 0.000 0.629 381 G HN 0.570 nan 8.290 nan 0.000 0.517 382 D N 0.564 120.895 120.400 -0.116 0.000 2.443 382 D HA 0.396 5.036 4.640 0.001 0.000 0.239 382 D C 0.693 176.935 176.300 -0.097 0.000 1.136 382 D CA 0.213 54.135 54.000 -0.130 0.000 0.879 382 D CB 1.587 42.262 40.800 -0.208 0.000 1.195 382 D HN 0.191 nan 8.370 nan 0.000 0.443 383 V N 2.927 122.815 119.914 -0.044 0.000 2.406 383 V HA 0.226 4.346 4.120 0.001 0.000 0.272 383 V C 0.269 176.367 176.094 0.006 0.000 1.043 383 V CA -0.586 61.719 62.300 0.008 0.000 0.915 383 V CB 1.485 33.315 31.823 0.012 0.000 0.988 383 V HN 0.207 nan 8.190 nan 0.000 0.466 384 V N 7.034 126.935 119.914 -0.021 0.000 2.409 384 V HA 0.533 4.653 4.120 0.001 0.000 0.291 384 V C -0.225 175.952 176.094 0.138 0.000 1.020 384 V CA -0.375 61.942 62.300 0.030 0.000 0.848 384 V CB 1.665 33.388 31.823 -0.166 0.000 0.990 384 V HN 0.678 nan 8.190 nan 0.000 0.430 385 I N 3.965 124.665 120.570 0.218 0.000 2.436 385 I HA 0.812 4.983 4.170 0.001 0.000 0.289 385 I C 0.069 176.354 176.117 0.279 0.000 1.010 385 I CA -0.653 60.774 61.300 0.212 0.000 1.098 385 I CB 2.012 40.096 38.000 0.141 0.000 1.266 385 I HN 0.657 nan 8.210 nan 0.000 0.434 386 A N 4.647 127.610 122.820 0.238 0.000 2.335 386 A HA 0.625 4.946 4.320 0.001 0.000 0.304 386 A C -0.671 177.030 177.584 0.195 0.000 1.118 386 A CA -0.542 51.636 52.037 0.235 0.000 0.757 386 A CB 1.422 20.491 19.000 0.115 0.000 1.188 386 A HN 0.674 nan 8.150 nan 0.000 0.460 387 E N 1.583 121.913 120.200 0.217 0.000 2.354 387 E HA 0.390 4.741 4.350 0.001 0.000 0.269 387 E C 0.096 176.788 176.600 0.154 0.000 1.036 387 E CA 0.172 56.684 56.400 0.187 0.000 0.876 387 E CB 0.536 30.343 29.700 0.178 0.000 1.009 387 E HN 0.573 nan 8.360 nan 0.000 0.416 388 T N 3.219 117.857 114.554 0.141 0.000 2.849 388 T HA 0.411 4.761 4.350 0.001 0.000 0.289 388 T C 0.345 175.137 174.700 0.153 0.000 1.010 388 T CA 1.036 63.219 62.100 0.137 0.000 1.161 388 T CB -0.273 68.670 68.868 0.125 0.000 0.989 388 T HN 0.769 nan 8.240 nan 0.000 0.523 389 G N 2.695 111.615 108.800 0.201 0.000 2.298 389 G HA2 -0.010 3.951 3.960 0.001 0.000 0.309 389 G HA3 -0.010 3.951 3.960 0.001 0.000 0.309 389 G C 0.902 175.941 174.900 0.231 0.000 1.279 389 G CA 0.345 45.556 45.100 0.186 0.000 1.042 389 G HN 0.859 nan 8.290 nan 0.000 0.480 390 T N -1.601 113.066 114.554 0.189 0.000 2.803 390 T HA -0.081 4.270 4.350 0.001 0.000 0.269 390 T C 2.388 177.192 174.700 0.172 0.000 1.052 390 T CA 2.847 65.064 62.100 0.196 0.000 1.136 390 T CB -0.491 68.519 68.868 0.236 0.000 0.864 390 T HN 0.858 nan 8.240 nan 0.000 0.467 391 S N 2.006 117.840 115.700 0.224 0.000 2.356 391 S HA 0.070 4.540 4.470 0.001 0.000 0.223 391 S C 2.678 177.135 174.600 -0.238 0.000 1.032 391 S CA 1.066 59.329 58.200 0.105 0.000 1.005 391 S CB -0.947 62.480 63.200 0.379 0.000 0.867 391 S HN 0.802 nan 8.310 nan 0.000 0.449 392 A N 0.676 123.453 122.820 -0.072 0.000 1.940 392 A HA -0.054 4.267 4.320 0.001 0.000 0.219 392 A C 1.870 179.220 177.584 -0.391 0.000 1.176 392 A CA 1.400 53.320 52.037 -0.194 0.000 0.631 392 A CB -0.846 18.063 19.000 -0.152 0.000 0.814 392 A HN 0.484 nan 8.150 nan 0.000 0.446 393 F N -0.039 119.728 119.950 -0.304 0.000 2.206 393 F HA 0.057 4.585 4.527 0.001 0.000 0.298 393 F C 2.631 178.122 175.800 -0.515 0.000 1.090 393 F CA 1.072 58.869 58.000 -0.339 0.000 1.323 393 F CB -0.601 38.233 39.000 -0.277 0.000 1.028 393 F HN 0.292 nan 8.300 nan 0.000 0.492 394 G N -0.253 108.125 108.800 -0.705 0.000 2.408 394 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 394 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 394 G C 1.593 175.611 174.900 -1.471 0.000 1.150 394 G CA 0.560 44.696 45.100 -1.605 0.000 0.776 394 G HN 0.274 nan 8.290 nan 0.000 0.542 395 I N 1.587 121.429 120.570 -1.213 0.000 2.567 395 I HA -0.107 4.063 4.170 0.001 0.000 0.257 395 I C 1.911 177.802 176.117 -0.376 0.000 1.184 395 I CA 0.626 61.570 61.300 -0.593 0.000 1.451 395 I CB -0.172 37.646 38.000 -0.303 0.000 1.089 395 I HN 0.026 nan 8.210 nan 0.000 0.441 396 N N 0.264 118.740 118.700 -0.374 0.000 2.364 396 N HA -0.189 4.552 4.740 0.001 0.000 0.183 396 N C 1.488 176.869 175.510 -0.215 0.000 1.022 396 N CA 0.882 53.770 53.050 -0.270 0.000 0.883 396 N CB -0.145 38.211 38.487 -0.218 0.000 0.965 396 N HN 0.482 nan 8.380 nan 0.000 0.438 397 Q N -0.549 119.130 119.800 -0.203 0.000 2.360 397 Q HA 0.174 4.515 4.340 0.001 0.000 0.202 397 Q C -0.175 175.784 176.000 -0.068 0.000 0.915 397 Q CA 0.291 56.035 55.803 -0.098 0.000 0.943 397 Q CB 0.504 29.221 28.738 -0.035 0.000 1.064 397 Q HN 0.065 nan 8.270 nan 0.000 0.511 398 T N 0.875 115.361 114.554 -0.113 0.000 2.806 398 T HA 0.291 4.641 4.350 0.001 0.000 0.290 398 T C -0.126 174.475 174.700 -0.164 0.000 0.966 398 T CA -0.341 61.729 62.100 -0.049 0.000 1.060 398 T CB 1.271 70.189 68.868 0.084 0.000 0.927 398 T HN -0.052 nan 8.240 nan 0.000 0.485 399 T N 4.876 119.397 114.554 -0.055 0.000 2.749 399 T HA 0.384 4.734 4.350 0.001 0.000 0.295 399 T C -0.205 174.547 174.700 0.086 0.000 0.936 399 T CA -0.320 61.743 62.100 -0.062 0.000 1.060 399 T CB -0.122 68.742 68.868 -0.008 0.000 0.904 399 T HN 0.236 nan 8.240 nan 0.000 0.500 400 F N 4.183 124.080 119.950 -0.088 0.000 2.375 400 F HA 0.422 4.949 4.527 0.001 0.000 0.333 400 F C -1.798 173.937 175.800 -0.107 0.000 1.104 400 F CA -3.211 54.733 58.000 -0.093 0.000 1.149 400 F CB 0.097 39.028 39.000 -0.115 0.000 1.190 400 F HN 0.326 nan 8.300 nan 0.000 0.533 401 P HA 0.036 nan 4.420 nan 0.000 0.271 401 P C -0.422 176.878 177.300 0.000 0.000 1.233 401 P CA -0.314 62.794 63.100 0.013 0.000 0.789 401 P CB 0.452 32.133 31.700 -0.032 0.000 0.951 402 N N 1.672 120.359 118.700 -0.023 0.000 2.329 402 N HA -0.082 4.659 4.740 0.001 0.000 0.237 402 N C 0.584 176.075 175.510 -0.033 0.000 1.258 402 N CA 0.636 53.669 53.050 -0.028 0.000 0.866 402 N CB -0.895 37.579 38.487 -0.021 0.000 1.102 402 N HN 0.512 nan 8.380 nan 0.000 0.440 403 N N -0.843 117.839 118.700 -0.030 0.000 2.738 403 N HA -0.195 4.546 4.740 0.001 0.000 0.249 403 N C -1.422 174.061 175.510 -0.046 0.000 1.047 403 N CA 0.757 53.791 53.050 -0.026 0.000 0.707 403 N CB -1.096 37.379 38.487 -0.019 0.000 0.937 403 N HN 0.484 nan 8.380 nan 0.000 0.545 404 T N 1.595 116.102 114.554 -0.078 0.000 2.795 404 T HA 0.239 4.589 4.350 0.001 0.000 0.282 404 T C -0.494 174.121 174.700 -0.141 0.000 0.980 404 T CA -0.311 61.678 62.100 -0.186 0.000 1.012 404 T CB 0.792 69.391 68.868 -0.450 0.000 0.936 404 T HN 0.233 nan 8.240 nan 0.000 0.457 405 Y N 2.359 122.551 120.300 -0.180 0.000 2.404 405 Y HA 0.516 5.066 4.550 0.001 0.000 0.344 405 Y C 0.674 176.505 175.900 -0.114 0.000 0.970 405 Y CA -0.543 57.498 58.100 -0.099 0.000 1.180 405 Y CB 0.491 38.914 38.460 -0.063 0.000 1.138 405 Y HN 0.793 nan 8.280 nan 0.000 0.510 406 G N 6.490 115.207 108.800 -0.137 0.000 2.377 406 G HA2 0.542 4.503 3.960 0.001 0.000 0.299 406 G HA3 0.542 4.503 3.960 0.001 0.000 0.299 406 G C -1.127 173.865 174.900 0.153 0.000 1.150 406 G CA -0.618 44.515 45.100 0.055 0.000 0.847 406 G HN 0.694 nan 8.290 nan 0.000 0.501 407 I N 1.327 122.032 120.570 0.225 0.000 2.439 407 I HA 0.370 4.540 4.170 0.001 0.000 0.285 407 I C -0.249 176.006 176.117 0.230 0.000 1.021 407 I CA -0.445 61.015 61.300 0.267 0.000 1.091 407 I CB 2.156 40.337 38.000 0.301 0.000 1.242 407 I HN 0.440 nan 8.210 nan 0.000 0.439 408 S N 5.272 121.084 115.700 0.186 0.000 2.677 408 S HA 0.232 4.703 4.470 0.001 0.000 0.283 408 S C -0.611 174.049 174.600 0.101 0.000 1.159 408 S CA -0.503 57.780 58.200 0.138 0.000 1.001 408 S CB 1.533 64.758 63.200 0.043 0.000 1.032 408 S HN 0.664 nan 8.310 nan 0.000 0.487 409 Q N 4.827 124.683 119.800 0.094 0.000 3.181 409 Q HA 0.229 4.569 4.340 0.001 0.000 0.293 409 Q C 0.742 176.739 176.000 -0.005 0.000 1.406 409 Q CA -0.231 55.547 55.803 -0.041 0.000 1.026 409 Q CB -0.098 28.448 28.738 -0.320 0.000 1.630 409 Q HN 0.740 nan 8.270 nan 0.000 0.553 410 V N 1.923 121.841 119.914 0.007 0.000 2.407 410 V HA -0.260 3.861 4.120 0.001 0.000 0.248 410 V C 1.844 177.941 176.094 0.004 0.000 1.055 410 V CA 1.390 63.697 62.300 0.012 0.000 1.049 410 V CB -0.420 31.392 31.823 -0.018 0.000 0.662 410 V HN 0.578 nan 8.190 nan 0.000 0.455 411 L N -0.534 120.698 121.223 0.015 0.000 1.993 411 L HA -0.066 4.274 4.340 0.001 0.000 0.206 411 L C 2.178 179.089 176.870 0.068 0.000 1.074 411 L CA 2.055 56.910 54.840 0.026 0.000 0.746 411 L CB -0.864 41.245 42.059 0.083 0.000 0.896 411 L HN 0.464 nan 8.230 nan 0.000 0.435 412 W N 0.837 122.075 121.300 -0.104 0.000 2.379 412 W HA -0.026 4.635 4.660 0.000 0.000 0.307 412 W C 1.266 177.725 176.519 -0.099 0.000 1.200 412 W CA 1.295 58.582 57.345 -0.098 0.000 1.297 412 W CB -0.143 29.248 29.460 -0.114 0.000 1.140 412 W HN 0.473 nan 8.180 nan 0.000 0.507 413 G N 1.658 110.415 108.800 -0.073 0.000 2.295 413 G HA2 -0.300 3.660 3.960 0.001 0.000 0.287 413 G HA3 -0.300 3.660 3.960 0.001 0.000 0.287 413 G C -0.031 174.762 174.900 -0.178 0.000 1.055 413 G CA 0.568 45.605 45.100 -0.104 0.000 0.922 413 G HN 0.304 nan 8.290 nan 0.000 0.503 414 S N 0.051 115.646 115.700 -0.174 0.000 2.422 414 S HA 0.520 4.991 4.470 0.001 0.000 0.283 414 S C 1.160 175.766 174.600 0.010 0.000 1.163 414 S CA -0.368 57.774 58.200 -0.096 0.000 1.054 414 S CB -0.280 62.984 63.200 0.108 0.000 0.967 414 S HN 1.078 nan 8.310 nan 0.000 0.499 415 I N 2.814 123.386 120.570 0.004 0.000 2.692 415 I HA 0.581 4.751 4.170 0.001 0.000 0.284 415 I C 1.330 177.486 176.117 0.064 0.000 1.159 415 I CA 0.436 61.756 61.300 0.035 0.000 1.423 415 I CB 0.120 38.117 38.000 -0.004 0.000 1.380 415 I HN 0.777 nan 8.210 nan 0.000 0.580 416 G N 4.487 113.321 108.800 0.056 0.000 2.254 416 G HA2 -0.361 3.599 3.960 0.001 0.000 0.225 416 G HA3 -0.361 3.599 3.960 0.001 0.000 0.225 416 G C 0.534 175.348 174.900 -0.143 0.000 1.003 416 G CA 0.459 45.597 45.100 0.062 0.000 0.622 416 G HN 0.880 nan 8.290 nan 0.000 0.507 417 F N 3.225 122.807 119.950 -0.613 0.000 2.085 417 F HA -0.204 4.323 4.527 0.001 0.000 0.299 417 F C 2.815 178.352 175.800 -0.438 0.000 1.096 417 F CA 3.587 60.921 58.000 -1.109 0.000 1.227 417 F CB -0.791 37.848 39.000 -0.603 0.000 0.983 417 F HN 0.490 nan 8.300 nan 0.000 0.482 418 T N -3.189 111.122 114.554 -0.406 0.000 2.962 418 T HA -0.139 4.211 4.350 0.001 0.000 0.270 418 T C 1.803 176.352 174.700 -0.252 0.000 1.088 418 T CA 1.613 63.467 62.100 -0.411 0.000 1.127 418 T CB -1.182 67.643 68.868 -0.072 0.000 0.883 418 T HN 0.380 nan 8.240 nan 0.000 0.493 419 T N 1.416 115.895 114.554 -0.126 0.000 2.777 419 T HA 0.082 4.432 4.350 0.001 0.000 0.266 419 T C 2.298 176.967 174.700 -0.052 0.000 1.040 419 T CA 1.241 63.324 62.100 -0.028 0.000 1.141 419 T CB -0.992 67.912 68.868 0.060 0.000 0.868 419 T HN 0.596 nan 8.240 nan 0.000 0.444 420 G N 1.103 109.871 108.800 -0.053 0.000 2.394 420 G HA2 0.043 4.004 3.960 0.001 0.000 0.215 420 G HA3 0.043 4.004 3.960 0.001 0.000 0.215 420 G C 1.867 176.665 174.900 -0.169 0.000 1.165 420 G CA 0.740 45.829 45.100 -0.019 0.000 0.784 420 G HN 0.567 nan 8.290 nan 0.000 0.535 421 A N 0.408 122.971 122.820 -0.429 0.000 1.940 421 A HA -0.041 4.279 4.320 0.001 0.000 0.219 421 A C 2.507 179.958 177.584 -0.223 0.000 1.176 421 A CA 2.469 54.217 52.037 -0.481 0.000 0.631 421 A CB -0.924 17.457 19.000 -1.031 0.000 0.814 421 A HN 0.300 nan 8.150 nan 0.000 0.446 422 T N 0.043 114.495 114.554 -0.170 0.000 2.708 422 T HA -0.146 4.204 4.350 0.001 0.000 0.266 422 T C 1.840 176.517 174.700 -0.037 0.000 1.037 422 T CA 1.492 63.555 62.100 -0.063 0.000 1.146 422 T CB -0.416 68.438 68.868 -0.023 0.000 0.865 422 T HN 0.356 nan 8.240 nan 0.000 0.435 423 L N 1.357 122.561 121.223 -0.031 0.000 2.013 423 L HA -0.025 4.315 4.340 0.001 0.000 0.212 423 L C 2.549 179.499 176.870 0.134 0.000 1.073 423 L CA 2.264 57.107 54.840 0.005 0.000 0.753 423 L CB -1.132 40.973 42.059 0.076 0.000 0.890 423 L HN 0.303 nan 8.230 nan 0.000 0.432 424 G N -1.499 107.365 108.800 0.106 0.000 2.402 424 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 424 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 424 G C 1.597 176.674 174.900 0.295 0.000 1.162 424 G CA 0.715 45.963 45.100 0.248 0.000 0.777 424 G HN 0.655 nan 8.290 nan 0.000 0.539 425 A N 1.077 123.945 122.820 0.079 0.000 1.933 425 A HA 0.258 4.579 4.320 0.001 0.000 0.218 425 A C 2.747 180.343 177.584 0.021 0.000 1.175 425 A CA 2.253 54.290 52.037 0.000 0.000 0.628 425 A CB -0.614 18.362 19.000 -0.040 0.000 0.814 425 A HN 0.731 nan 8.150 nan 0.000 0.444 426 A N -1.441 121.397 122.820 0.029 0.000 1.930 426 A HA 0.160 4.480 4.320 0.001 0.000 0.215 426 A C 1.884 179.475 177.584 0.011 0.000 1.176 426 A CA 1.159 53.181 52.037 -0.024 0.000 0.632 426 A CB -0.613 18.327 19.000 -0.100 0.000 0.819 426 A HN 0.398 nan 8.150 nan 0.000 0.445 427 F N 0.478 120.489 119.950 0.101 0.000 2.075 427 F HA -0.137 4.390 4.527 0.001 0.000 0.297 427 F C 2.854 178.716 175.800 0.103 0.000 1.113 427 F CA 1.093 59.163 58.000 0.116 0.000 1.218 427 F CB -0.844 38.291 39.000 0.226 0.000 0.984 427 F HN 0.255 nan 8.300 nan 0.000 0.472 428 A N -0.096 122.869 122.820 0.241 0.000 1.883 428 A HA -0.144 4.176 4.320 0.001 0.000 0.217 428 A C 2.408 179.936 177.584 -0.094 0.000 1.186 428 A CA 2.143 54.065 52.037 -0.192 0.000 0.624 428 A CB -1.434 17.232 19.000 -0.556 0.000 0.822 428 A HN 0.340 nan 8.150 nan 0.000 0.444 429 A N -0.483 122.305 122.820 -0.053 0.000 1.933 429 A HA -0.181 4.140 4.320 0.001 0.000 0.218 429 A C 2.051 179.631 177.584 -0.007 0.000 1.175 429 A CA 1.803 53.814 52.037 -0.044 0.000 0.628 429 A CB -0.540 18.438 19.000 -0.036 0.000 0.814 429 A HN 0.715 nan 8.150 nan 0.000 0.444 430 E N 0.056 120.272 120.200 0.026 0.000 2.077 430 E HA -0.242 4.108 4.350 0.001 0.000 0.193 430 E C 1.783 178.409 176.600 0.044 0.000 0.989 430 E CA 1.470 57.895 56.400 0.042 0.000 0.800 430 E CB -0.174 29.567 29.700 0.068 0.000 0.746 430 E HN 0.748 nan 8.360 nan 0.000 0.452 431 E N 0.004 120.234 120.200 0.050 0.000 2.204 431 E HA -0.127 4.223 4.350 0.001 0.000 0.194 431 E C 2.061 178.665 176.600 0.006 0.000 0.989 431 E CA 0.946 57.368 56.400 0.037 0.000 0.824 431 E CB 0.072 29.803 29.700 0.051 0.000 0.756 431 E HN 0.413 nan 8.360 nan 0.000 0.477 432 I N 0.101 120.662 120.570 -0.016 0.000 2.429 432 I HA -0.035 4.135 4.170 0.001 0.000 0.247 432 I C 0.488 176.598 176.117 -0.011 0.000 1.099 432 I CA 0.473 61.758 61.300 -0.025 0.000 1.422 432 I CB 0.537 38.507 38.000 -0.050 0.000 1.112 432 I HN -0.042 nan 8.210 nan 0.000 0.430 433 D N -0.191 120.205 120.400 -0.007 0.000 2.484 433 D HA 0.100 4.740 4.640 0.001 0.000 0.206 433 D C -2.230 174.072 176.300 0.003 0.000 1.322 433 D CA -1.389 52.609 54.000 -0.003 0.000 0.913 433 D CB 1.567 42.362 40.800 -0.009 0.000 1.559 433 D HN -0.180 nan 8.370 nan 0.000 0.565 434 P HA -0.100 nan 4.420 nan 0.000 0.225 434 P C 0.855 178.162 177.300 0.012 0.000 1.148 434 P CA 0.490 63.600 63.100 0.016 0.000 0.779 434 P CB 0.481 32.194 31.700 0.021 0.000 0.780 435 K N 0.180 120.584 120.400 0.007 0.000 2.418 435 K HA 0.018 4.339 4.320 0.001 0.000 0.195 435 K C 1.030 177.630 176.600 0.000 0.000 1.035 435 K CA 0.095 56.385 56.287 0.005 0.000 1.003 435 K CB -0.428 32.072 32.500 -0.001 0.000 0.793 435 K HN 0.253 nan 8.250 nan 0.000 0.494 436 K N 1.881 122.279 120.400 -0.003 0.000 2.379 436 K HA 0.052 4.372 4.320 0.001 0.000 0.284 436 K C -0.392 176.213 176.600 0.008 0.000 1.044 436 K CA -0.002 56.279 56.287 -0.011 0.000 0.974 436 K CB 0.496 32.986 32.500 -0.018 0.000 0.962 436 K HN -0.054 nan 8.250 nan 0.000 0.474 437 R N 2.297 122.799 120.500 0.003 0.000 2.486 437 R HA 0.376 4.716 4.340 0.001 0.000 0.286 437 R C -0.815 175.518 176.300 0.055 0.000 0.999 437 R CA -0.932 55.204 56.100 0.060 0.000 0.993 437 R CB 1.617 31.925 30.300 0.014 0.000 1.084 437 R HN 0.264 nan 8.270 nan 0.000 0.487 438 V N 4.446 124.440 119.914 0.133 0.000 2.409 438 V HA 0.418 4.538 4.120 0.001 0.000 0.291 438 V C -0.250 175.983 176.094 0.232 0.000 1.020 438 V CA -0.599 61.775 62.300 0.123 0.000 0.848 438 V CB 1.550 33.417 31.823 0.075 0.000 0.990 438 V HN 0.601 nan 8.190 nan 0.000 0.430 439 I N 5.922 126.620 120.570 0.214 0.000 2.418 439 I HA 0.453 4.623 4.170 0.001 0.000 0.287 439 I C -0.867 175.454 176.117 0.340 0.000 1.008 439 I CA -0.613 60.889 61.300 0.337 0.000 1.104 439 I CB 1.869 40.056 38.000 0.312 0.000 1.264 439 I HN 0.424 nan 8.210 nan 0.000 0.438 440 L N 7.343 128.764 121.223 0.330 0.000 2.307 440 L HA 0.603 4.944 4.340 0.001 0.000 0.284 440 L C -1.555 175.447 176.870 0.220 0.000 1.023 440 L CA 0.059 55.064 54.840 0.275 0.000 0.810 440 L CB 1.006 43.166 42.059 0.168 0.000 1.231 440 L HN 0.258 nan 8.230 nan 0.000 0.423 441 F N 6.465 126.606 119.950 0.319 0.000 2.375 441 F HA 0.566 5.094 4.527 0.001 0.000 0.361 441 F C -0.016 175.950 175.800 0.278 0.000 1.117 441 F CA -0.282 57.931 58.000 0.354 0.000 1.037 441 F CB 1.386 40.654 39.000 0.446 0.000 1.192 441 F HN 0.372 nan 8.300 nan 0.000 0.452 442 I N 2.170 122.927 120.570 0.312 0.000 2.647 442 I HA 0.687 4.857 4.170 0.001 0.000 0.295 442 I C 0.157 176.393 176.117 0.199 0.000 1.078 442 I CA -0.570 60.864 61.300 0.224 0.000 1.048 442 I CB 1.618 39.703 38.000 0.141 0.000 1.239 442 I HN 0.596 nan 8.210 nan 0.000 0.421 443 G N 3.859 112.771 108.800 0.186 0.000 2.527 443 G HA2 0.074 4.035 3.960 0.001 0.000 0.248 443 G HA3 0.074 4.035 3.960 0.001 0.000 0.248 443 G C 0.678 175.626 174.900 0.081 0.000 1.231 443 G CA 0.144 45.336 45.100 0.153 0.000 0.838 443 G HN 0.825 nan 8.290 nan 0.000 0.570 444 D N 0.927 121.353 120.400 0.044 0.000 2.149 444 D HA -0.137 4.504 4.640 0.001 0.000 0.198 444 D C 2.164 178.473 176.300 0.016 0.000 0.990 444 D CA 1.597 55.596 54.000 -0.001 0.000 0.839 444 D CB -0.927 39.913 40.800 0.067 0.000 0.948 444 D HN 0.468 nan 8.370 nan 0.000 0.460 445 G N 0.151 109.018 108.800 0.111 0.000 2.414 445 G HA2 -0.240 3.720 3.960 0.001 0.000 0.215 445 G HA3 -0.240 3.720 3.960 0.001 0.000 0.215 445 G C 1.881 176.891 174.900 0.185 0.000 1.188 445 G CA 1.190 46.445 45.100 0.257 0.000 0.783 445 G HN 0.374 nan 8.290 nan 0.000 0.537 446 S N 0.380 116.161 115.700 0.135 0.000 2.382 446 S HA -0.108 4.362 4.470 0.001 0.000 0.228 446 S C 2.157 176.817 174.600 0.099 0.000 1.027 446 S CA 1.058 59.317 58.200 0.097 0.000 0.991 446 S CB -0.297 62.961 63.200 0.096 0.000 0.823 446 S HN 0.240 nan 8.310 nan 0.000 0.469 447 L N 2.151 123.425 121.223 0.085 0.000 2.127 447 L HA -0.156 4.184 4.340 0.001 0.000 0.211 447 L C 2.127 179.092 176.870 0.158 0.000 1.089 447 L CA 1.719 56.630 54.840 0.118 0.000 0.757 447 L CB -0.707 41.415 42.059 0.105 0.000 0.899 447 L HN 0.315 nan 8.230 nan 0.000 0.434 448 Q N -1.243 118.567 119.800 0.016 0.000 2.224 448 Q HA -0.173 4.168 4.340 0.001 0.000 0.203 448 Q C 2.085 178.233 176.000 0.247 0.000 0.970 448 Q CA 1.265 57.073 55.803 0.008 0.000 0.865 448 Q CB -0.175 28.354 28.738 -0.349 0.000 0.922 448 Q HN 0.431 nan 8.270 nan 0.000 0.445 449 L N -0.105 121.233 121.223 0.191 0.000 2.217 449 L HA -0.083 4.258 4.340 0.001 0.000 0.211 449 L C 1.866 178.877 176.870 0.234 0.000 1.107 449 L CA 1.657 56.622 54.840 0.209 0.000 0.783 449 L CB -0.096 42.074 42.059 0.185 0.000 0.919 449 L HN 0.279 nan 8.230 nan 0.000 0.442 450 T N -6.522 108.175 114.554 0.238 0.000 3.275 450 T HA 0.124 4.474 4.350 0.001 0.000 0.298 450 T C 1.286 176.109 174.700 0.205 0.000 0.988 450 T CA 0.234 62.469 62.100 0.225 0.000 0.936 450 T CB -0.272 68.747 68.868 0.252 0.000 1.159 450 T HN -0.111 nan 8.240 nan 0.000 0.519 451 V N 2.678 122.761 119.914 0.281 0.000 2.453 451 V HA -0.259 3.861 4.120 0.001 0.000 0.252 451 V C 2.740 178.972 176.094 0.231 0.000 1.068 451 V CA 2.665 65.173 62.300 0.347 0.000 1.070 451 V CB -0.409 31.760 31.823 0.577 0.000 0.664 451 V HN 0.755 nan 8.190 nan 0.000 0.461 452 Q N -0.696 119.144 119.800 0.066 0.000 2.364 452 Q HA -0.235 4.105 4.340 0.001 0.000 0.207 452 Q C 1.742 177.565 176.000 -0.295 0.000 0.970 452 Q CA 1.773 57.390 55.803 -0.310 0.000 0.888 452 Q CB -0.474 28.128 28.738 -0.227 0.000 0.951 452 Q HN 0.631 nan 8.270 nan 0.000 0.469 453 E N 1.222 121.379 120.200 -0.071 0.000 2.347 453 E HA 0.030 4.381 4.350 0.001 0.000 0.196 453 E C 1.787 178.370 176.600 -0.029 0.000 1.008 453 E CA 0.345 56.725 56.400 -0.033 0.000 0.852 453 E CB -0.331 29.390 29.700 0.036 0.000 0.783 453 E HN 0.497 nan 8.360 nan 0.000 0.505 454 I N -0.211 120.355 120.570 -0.007 0.000 2.248 454 I HA -0.347 3.824 4.170 0.001 0.000 0.248 454 I C 2.386 178.501 176.117 -0.005 0.000 1.107 454 I CA 1.358 62.693 61.300 0.060 0.000 1.373 454 I CB -0.500 37.651 38.000 0.251 0.000 1.055 454 I HN 0.133 nan 8.210 nan 0.000 0.418 455 S N 0.421 115.978 115.700 -0.238 0.000 2.374 455 S HA -0.236 4.235 4.470 0.001 0.000 0.227 455 S C 2.030 176.605 174.600 -0.042 0.000 1.037 455 S CA 2.459 60.538 58.200 -0.202 0.000 1.024 455 S CB -0.425 62.504 63.200 -0.453 0.000 0.861 455 S HN 0.491 nan 8.310 nan 0.000 0.456 456 T N 2.076 116.626 114.554 -0.006 0.000 2.904 456 T HA 0.061 4.411 4.350 0.001 0.000 0.267 456 T C 1.825 176.617 174.700 0.154 0.000 1.059 456 T CA 1.416 63.591 62.100 0.125 0.000 1.137 456 T CB -0.279 68.686 68.868 0.163 0.000 0.879 456 T HN 0.419 nan 8.240 nan 0.000 0.467 457 M N 0.536 120.167 119.600 0.051 0.000 2.065 457 M HA -0.023 4.458 4.480 0.001 0.000 0.259 457 M C 2.191 178.506 176.300 0.025 0.000 1.069 457 M CA 1.758 57.051 55.300 -0.011 0.000 1.110 457 M CB -0.674 31.912 32.600 -0.023 0.000 1.328 457 M HN 0.185 nan 8.290 nan 0.000 0.405 458 I N -0.273 120.315 120.570 0.031 0.000 2.163 458 I HA -0.324 3.846 4.170 0.001 0.000 0.243 458 I C 2.651 178.775 176.117 0.013 0.000 1.085 458 I CA 1.498 62.813 61.300 0.025 0.000 1.347 458 I CB -0.482 37.536 38.000 0.030 0.000 1.044 458 I HN 0.280 nan 8.210 nan 0.000 0.408 459 R N 0.319 120.825 120.500 0.009 0.000 2.105 459 R HA -0.204 4.136 4.340 0.001 0.000 0.239 459 R C 1.567 177.734 176.300 -0.221 0.000 1.135 459 R CA 1.752 57.793 56.100 -0.098 0.000 0.967 459 R CB -0.318 29.927 30.300 -0.092 0.000 0.861 459 R HN 0.384 nan 8.270 nan 0.000 0.442 460 W N -0.167 121.139 121.300 0.010 0.000 3.316 460 W HA 0.368 5.029 4.660 0.001 0.000 0.327 460 W C 0.847 177.350 176.519 -0.027 0.000 1.232 460 W CA 0.360 57.718 57.345 0.021 0.000 1.805 460 W CB 0.563 30.049 29.460 0.043 0.000 1.090 460 W HN 0.348 nan 8.180 nan 0.000 0.654 461 G N 1.560 110.418 108.800 0.097 0.000 2.249 461 G HA2 -0.323 3.638 3.960 0.001 0.000 0.273 461 G HA3 -0.323 3.638 3.960 0.001 0.000 0.273 461 G C 0.110 175.031 174.900 0.034 0.000 1.036 461 G CA -0.097 45.035 45.100 0.052 0.000 0.824 461 G HN 0.200 nan 8.290 nan 0.000 0.504 462 L N -1.405 119.818 121.223 -0.001 0.000 2.453 462 L HA 0.473 4.813 4.340 0.001 0.000 0.261 462 L C 0.988 177.822 176.870 -0.060 0.000 1.179 462 L CA -0.159 54.641 54.840 -0.065 0.000 0.813 462 L CB 0.783 42.731 42.059 -0.185 0.000 1.110 462 L HN 0.103 nan 8.230 nan 0.000 0.466 463 K N 1.128 121.487 120.400 -0.068 0.000 3.045 463 K HA 0.256 4.576 4.320 0.001 0.000 0.211 463 K C -2.437 174.082 176.600 -0.135 0.000 1.141 463 K CA -1.119 55.105 56.287 -0.105 0.000 1.036 463 K CB -0.012 32.428 32.500 -0.102 0.000 0.851 463 K HN 0.305 nan 8.250 nan 0.000 0.462 464 P HA -0.029 nan 4.420 nan 0.000 0.274 464 P C -0.781 176.462 177.300 -0.095 0.000 1.237 464 P CA -0.184 62.917 63.100 0.001 0.000 0.793 464 P CB 0.522 32.238 31.700 0.027 0.000 0.977 465 Y N 0.947 121.245 120.300 -0.003 0.000 2.404 465 Y HA 0.263 4.814 4.550 0.001 0.000 0.344 465 Y C 0.694 176.563 175.900 -0.051 0.000 0.995 465 Y CA -0.144 57.921 58.100 -0.059 0.000 1.201 465 Y CB 0.169 38.689 38.460 0.100 0.000 1.151 465 Y HN 0.044 nan 8.280 nan 0.000 0.517 466 L N 5.672 126.859 121.223 -0.059 0.000 2.287 466 L HA 0.372 4.712 4.340 0.001 0.000 0.280 466 L C -0.979 175.788 176.870 -0.173 0.000 1.055 466 L CA -0.335 54.479 54.840 -0.043 0.000 0.863 466 L CB -0.080 41.967 42.059 -0.021 0.000 1.245 466 L HN 0.491 nan 8.230 nan 0.000 0.432 467 F N 2.437 122.256 119.950 -0.217 0.000 2.421 467 F HA 0.304 4.831 4.527 0.001 0.000 0.358 467 F C 0.363 176.058 175.800 -0.175 0.000 1.115 467 F CA -0.554 57.248 58.000 -0.330 0.000 1.160 467 F CB 1.229 39.634 39.000 -0.992 0.000 1.123 467 F HN 0.063 nan 8.300 nan 0.000 0.508 468 V N 5.683 125.629 119.914 0.052 0.000 2.347 468 V HA 0.252 4.372 4.120 0.001 0.000 0.280 468 V C 0.090 176.223 176.094 0.064 0.000 1.021 468 V CA -0.828 61.471 62.300 -0.002 0.000 0.847 468 V CB 1.406 33.106 31.823 -0.204 0.000 0.990 468 V HN 0.513 nan 8.190 nan 0.000 0.444 469 L N 4.841 126.143 121.223 0.132 0.000 2.295 469 L HA 0.369 4.710 4.340 0.001 0.000 0.288 469 L C 0.426 177.354 176.870 0.096 0.000 1.079 469 L CA -0.104 54.835 54.840 0.163 0.000 0.830 469 L CB 0.296 42.504 42.059 0.248 0.000 1.200 469 L HN 0.585 nan 8.230 nan 0.000 0.438 470 N N 3.832 122.586 118.700 0.091 0.000 2.558 470 N HA 0.063 4.804 4.740 0.001 0.000 0.233 470 N C 0.025 175.576 175.510 0.069 0.000 1.038 470 N CA -0.341 52.767 53.050 0.098 0.000 0.934 470 N CB 0.512 39.091 38.487 0.153 0.000 1.175 470 N HN 0.548 nan 8.380 nan 0.000 0.512 471 N N 1.710 120.436 118.700 0.043 0.000 2.291 471 N HA 0.102 4.843 4.740 0.001 0.000 0.244 471 N C -0.558 174.914 175.510 -0.063 0.000 1.216 471 N CA -0.437 52.609 53.050 -0.007 0.000 0.879 471 N CB 0.079 38.566 38.487 0.000 0.000 1.167 471 N HN 0.282 nan 8.380 nan 0.000 0.515 472 D N -0.422 119.954 120.400 -0.039 0.000 2.697 472 D HA -0.071 4.570 4.640 0.001 0.000 0.238 472 D C 0.469 176.687 176.300 -0.137 0.000 1.152 472 D CA 1.896 55.848 54.000 -0.080 0.000 0.666 472 D CB -1.234 39.513 40.800 -0.089 0.000 1.037 472 D HN 0.869 nan 8.370 nan 0.000 0.423 473 G N -0.387 108.338 108.800 -0.124 0.000 2.293 473 G HA2 0.048 4.008 3.960 0.001 0.000 0.282 473 G HA3 0.048 4.008 3.960 0.001 0.000 0.282 473 G C -1.257 173.621 174.900 -0.038 0.000 1.299 473 G CA -0.465 44.508 45.100 -0.212 0.000 1.018 473 G HN 0.139 nan 8.290 nan 0.000 0.478 474 Y N 1.765 122.054 120.300 -0.018 0.000 2.724 474 Y HA 0.483 5.034 4.550 0.001 0.000 0.332 474 Y C 2.016 177.923 175.900 0.012 0.000 1.276 474 Y CA -0.087 58.023 58.100 0.017 0.000 1.597 474 Y CB 0.303 38.796 38.460 0.055 0.000 1.584 474 Y HN 0.687 nan 8.280 nan 0.000 0.478 475 T N 1.237 115.869 114.554 0.131 0.000 2.708 475 T HA -0.223 4.127 4.350 0.001 0.000 0.266 475 T C 2.130 176.884 174.700 0.089 0.000 1.037 475 T CA 1.748 63.887 62.100 0.064 0.000 1.146 475 T CB -0.201 68.683 68.868 0.026 0.000 0.865 475 T HN 0.694 nan 8.240 nan 0.000 0.435 476 I N 0.591 121.206 120.570 0.075 0.000 2.145 476 I HA -0.204 3.966 4.170 0.001 0.000 0.244 476 I C 2.410 178.559 176.117 0.055 0.000 1.075 476 I CA 1.976 63.285 61.300 0.015 0.000 1.332 476 I CB -0.188 37.816 38.000 0.005 0.000 1.033 476 I HN 0.287 nan 8.210 nan 0.000 0.410 477 E N 0.995 121.270 120.200 0.124 0.000 2.077 477 E HA -0.248 4.103 4.350 0.001 0.000 0.193 477 E C 2.147 178.864 176.600 0.195 0.000 0.989 477 E CA 1.328 57.832 56.400 0.174 0.000 0.800 477 E CB -0.296 29.558 29.700 0.256 0.000 0.746 477 E HN 0.605 nan 8.360 nan 0.000 0.452 478 K N 0.505 121.017 120.400 0.188 0.000 2.147 478 K HA -0.059 4.261 4.320 0.001 0.000 0.205 478 K C 2.283 178.982 176.600 0.165 0.000 1.049 478 K CA 0.780 57.184 56.287 0.196 0.000 0.936 478 K CB -0.123 32.522 32.500 0.242 0.000 0.722 478 K HN 0.094 nan 8.250 nan 0.000 0.446 479 L N 0.383 121.680 121.223 0.123 0.000 2.240 479 L HA -0.067 4.273 4.340 0.001 0.000 0.211 479 L C 2.121 179.014 176.870 0.037 0.000 1.106 479 L CA 0.611 55.485 54.840 0.057 0.000 0.793 479 L CB -0.238 41.822 42.059 0.001 0.000 0.927 479 L HN 0.131 nan 8.230 nan 0.000 0.446 480 I N -1.556 119.056 120.570 0.070 0.000 2.162 480 I HA -0.147 4.023 4.170 0.001 0.000 0.238 480 I C 0.779 177.006 176.117 0.183 0.000 1.076 480 I CA 0.956 62.316 61.300 0.101 0.000 1.353 480 I CB 0.129 38.197 38.000 0.112 0.000 1.063 480 I HN 0.220 nan 8.210 nan 0.000 0.408 481 H N -0.740 118.389 119.070 0.098 0.000 3.087 481 H HA 0.449 5.006 4.556 0.001 0.000 0.348 481 H C -0.304 175.127 175.328 0.172 0.000 1.092 481 H CA -0.150 55.969 56.048 0.120 0.000 1.285 481 H CB 1.395 31.231 29.762 0.123 0.000 1.875 481 H HN 0.273 nan 8.280 nan 0.000 0.512 482 G N 5.592 114.252 108.800 -0.233 0.000 2.546 482 G HA2 -0.178 3.782 3.960 0.001 0.000 0.285 482 G HA3 -0.178 3.782 3.960 0.001 0.000 0.285 482 G C -1.912 172.964 174.900 -0.041 0.000 1.105 482 G CA -0.143 44.873 45.100 -0.140 0.000 1.189 482 G HN 0.574 nan 8.290 nan 0.000 0.534 483 P HA -0.031 nan 4.420 nan 0.000 0.222 483 P C 1.111 178.523 177.300 0.186 0.000 1.147 483 P CA 1.120 64.308 63.100 0.147 0.000 0.790 483 P CB 0.253 31.959 31.700 0.010 0.000 0.780 484 K N -1.147 119.269 120.400 0.027 0.000 2.438 484 K HA 0.331 4.652 4.320 0.001 0.000 0.205 484 K C 0.628 177.160 176.600 -0.113 0.000 1.033 484 K CA -0.537 55.752 56.287 0.005 0.000 1.089 484 K CB 0.495 33.001 32.500 0.010 0.000 0.857 484 K HN -0.004 nan 8.250 nan 0.000 0.522 485 A N 1.389 124.068 122.820 -0.236 0.000 2.520 485 A HA 0.036 4.357 4.320 0.001 0.000 0.245 485 A C 1.148 178.455 177.584 -0.461 0.000 1.072 485 A CA 0.071 51.811 52.037 -0.494 0.000 0.761 485 A CB 0.277 18.642 19.000 -1.058 0.000 1.004 485 A HN 0.288 nan 8.150 nan 0.000 0.499 486 Q N 0.930 120.540 119.800 -0.317 0.000 2.226 486 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 486 Q C 1.224 177.164 176.000 -0.100 0.000 0.975 486 Q CA 2.162 57.872 55.803 -0.155 0.000 0.866 486 Q CB -0.348 28.358 28.738 -0.053 0.000 0.915 486 Q HN 1.092 nan 8.270 nan 0.000 0.440 487 Y N -1.000 119.330 120.300 0.049 0.000 2.497 487 Y HA 0.031 4.581 4.550 0.001 0.000 0.292 487 Y C 1.208 177.170 175.900 0.105 0.000 1.137 487 Y CA 0.454 58.602 58.100 0.080 0.000 1.285 487 Y CB -0.375 38.151 38.460 0.109 0.000 0.991 487 Y HN 0.011 nan 8.280 nan 0.000 0.556 488 N N 0.241 118.966 118.700 0.041 0.000 2.398 488 N HA -0.014 4.726 4.740 0.001 0.000 0.188 488 N C -0.216 175.145 175.510 -0.247 0.000 1.122 488 N CA 0.368 53.467 53.050 0.082 0.000 0.866 488 N CB 0.063 38.611 38.487 0.101 0.000 0.970 488 N HN 0.471 nan 8.380 nan 0.000 0.462 489 E N 0.611 120.660 120.200 -0.252 0.000 2.227 489 E HA 0.381 4.731 4.350 0.001 0.000 0.268 489 E C 0.425 176.813 176.600 -0.352 0.000 0.990 489 E CA -0.607 55.624 56.400 -0.283 0.000 0.856 489 E CB 2.174 31.774 29.700 -0.166 0.000 1.159 489 E HN 0.169 nan 8.360 nan 0.000 0.401 490 I N -1.861 118.511 120.570 -0.330 0.000 2.892 490 I HA 0.398 4.568 4.170 0.001 0.000 0.306 490 I C -0.266 175.748 176.117 -0.172 0.000 1.078 490 I CA -1.412 59.713 61.300 -0.292 0.000 1.032 490 I CB 1.980 39.744 38.000 -0.393 0.000 1.229 490 I HN 0.139 nan 8.210 nan 0.000 0.435 491 Q N 2.746 122.480 119.800 -0.110 0.000 2.300 491 Q HA 0.329 4.669 4.340 0.001 0.000 0.280 491 Q C -0.009 175.957 176.000 -0.057 0.000 1.033 491 Q CA 0.478 56.279 55.803 -0.003 0.000 0.903 491 Q CB 0.981 29.817 28.738 0.164 0.000 1.195 491 Q HN 0.892 nan 8.270 nan 0.000 0.386 492 G N 4.396 113.208 108.800 0.020 0.000 2.360 492 G HA2 0.262 4.223 3.960 0.001 0.000 0.279 492 G HA3 0.262 4.223 3.960 0.001 0.000 0.279 492 G C -1.119 173.896 174.900 0.192 0.000 1.189 492 G CA -0.547 44.564 45.100 0.019 0.000 0.941 492 G HN 0.498 nan 8.290 nan 0.000 0.445 493 W N 0.750 121.910 121.300 -0.233 0.000 2.436 493 W HA 0.369 5.030 4.660 0.001 0.000 0.347 493 W C -0.098 176.170 176.519 -0.418 0.000 1.136 493 W CA -1.495 55.670 57.345 -0.301 0.000 1.286 493 W CB 1.224 30.501 29.460 -0.306 0.000 1.253 493 W HN 0.404 nan 8.180 nan 0.000 0.617 494 D N 0.386 120.750 120.400 -0.060 0.000 2.522 494 D HA 0.089 4.729 4.640 0.001 0.000 0.218 494 D C 1.110 177.380 176.300 -0.050 0.000 1.149 494 D CA 0.097 54.046 54.000 -0.085 0.000 0.981 494 D CB -0.202 40.555 40.800 -0.073 0.000 1.041 494 D HN 0.374 nan 8.370 nan 0.000 0.518 495 H N 1.702 120.841 119.070 0.113 0.000 2.353 495 H HA -0.106 4.450 4.556 0.001 0.000 0.298 495 H C 1.715 177.055 175.328 0.019 0.000 1.103 495 H CA 1.189 57.299 56.048 0.104 0.000 1.293 495 H CB 0.375 30.204 29.762 0.112 0.000 1.372 495 H HN 0.369 nan 8.280 nan 0.000 0.501 496 L N -0.173 121.120 121.223 0.116 0.000 2.465 496 L HA -0.060 4.281 4.340 0.001 0.000 0.224 496 L C 1.715 178.569 176.870 -0.028 0.000 1.145 496 L CA 0.394 55.261 54.840 0.044 0.000 0.834 496 L CB -0.006 42.079 42.059 0.044 0.000 0.944 496 L HN 0.185 nan 8.230 nan 0.000 0.451 497 S N -0.157 115.506 115.700 -0.062 0.000 2.562 497 S HA 0.076 4.546 4.470 0.001 0.000 0.221 497 S C 1.893 176.338 174.600 -0.258 0.000 0.975 497 S CA 0.277 58.394 58.200 -0.140 0.000 0.918 497 S CB 0.054 63.174 63.200 -0.134 0.000 0.772 497 S HN 0.309 nan 8.310 nan 0.000 0.531 498 L N 0.744 121.816 121.223 -0.250 0.000 2.017 498 L HA -0.103 4.237 4.340 0.001 0.000 0.208 498 L C 2.150 178.701 176.870 -0.532 0.000 1.073 498 L CA 1.179 55.745 54.840 -0.456 0.000 0.745 498 L CB -0.558 41.377 42.059 -0.208 0.000 0.894 498 L HN 0.312 nan 8.230 nan 0.000 0.432 499 L N -0.138 120.870 121.223 -0.357 0.000 1.970 499 L HA -0.172 4.169 4.340 0.001 0.000 0.212 499 L C -0.147 176.423 176.870 -0.499 0.000 1.071 499 L CA 1.651 56.240 54.840 -0.419 0.000 0.751 499 L CB -1.908 39.784 42.059 -0.612 0.000 0.889 499 L HN 0.236 nan 8.230 nan 0.000 0.432 500 P HA -0.145 nan 4.420 nan 0.000 0.216 500 P C 1.521 178.687 177.300 -0.225 0.000 1.150 500 P CA 1.541 64.441 63.100 -0.334 0.000 0.837 500 P CB -0.193 31.398 31.700 -0.180 0.000 0.786 501 T N -0.412 113.951 114.554 -0.318 0.000 2.803 501 T HA -0.096 4.254 4.350 0.001 0.000 0.269 501 T C 0.976 175.562 174.700 -0.190 0.000 1.052 501 T CA 1.154 63.059 62.100 -0.325 0.000 1.136 501 T CB -0.636 67.934 68.868 -0.498 0.000 0.864 501 T HN 0.007 nan 8.240 nan 0.000 0.467 502 F N 0.541 120.426 119.950 -0.108 0.000 2.692 502 F HA 0.421 4.949 4.527 0.001 0.000 0.303 502 F C 1.874 177.628 175.800 -0.077 0.000 1.114 502 F CA -0.695 57.257 58.000 -0.080 0.000 1.361 502 F CB -0.738 38.222 39.000 -0.068 0.000 1.063 502 F HN 0.264 nan 8.300 nan 0.000 0.550 503 G N -0.015 108.815 108.800 0.050 0.000 2.141 503 G HA2 -0.103 3.858 3.960 0.001 0.000 0.231 503 G HA3 -0.103 3.858 3.960 0.001 0.000 0.231 503 G C 0.466 175.370 174.900 0.006 0.000 0.984 503 G CA -0.166 44.948 45.100 0.023 0.000 0.660 503 G HN 0.643 nan 8.290 nan 0.000 0.525 504 A N -0.371 122.422 122.820 -0.044 0.000 2.511 504 A HA 0.650 4.970 4.320 0.001 0.000 0.242 504 A C 1.160 178.817 177.584 0.121 0.000 1.069 504 A CA 1.372 53.395 52.037 -0.023 0.000 0.763 504 A CB 0.327 19.206 19.000 -0.202 0.000 1.001 504 A HN 0.491 nan 8.150 nan 0.000 0.498 505 K N 0.511 121.016 120.400 0.175 0.000 2.329 505 K HA 0.080 4.401 4.320 0.001 0.000 0.198 505 K C -0.292 176.419 176.600 0.184 0.000 1.085 505 K CA 0.559 56.955 56.287 0.182 0.000 0.961 505 K CB 0.415 32.959 32.500 0.074 0.000 0.971 505 K HN 0.696 nan 8.250 nan 0.000 0.502 506 D N 0.758 121.259 120.400 0.167 0.000 2.472 506 D HA 0.165 4.805 4.640 0.001 0.000 0.234 506 D C -1.321 175.053 176.300 0.123 0.000 1.088 506 D CA -0.562 53.473 54.000 0.058 0.000 0.882 506 D CB 0.235 41.050 40.800 0.025 0.000 1.037 506 D HN 0.100 nan 8.370 nan 0.000 0.520 507 Y N -0.404 119.863 120.300 -0.055 0.000 2.725 507 Y HA 0.648 5.198 4.550 0.001 0.000 0.333 507 Y C -1.303 174.547 175.900 -0.083 0.000 1.242 507 Y CA -1.188 56.869 58.100 -0.072 0.000 1.059 507 Y CB 0.922 39.342 38.460 -0.067 0.000 1.306 507 Y HN 0.042 nan 8.280 nan 0.000 0.454 508 E N 0.607 120.812 120.200 0.008 0.000 2.317 508 E HA 0.596 4.947 4.350 0.001 0.000 0.270 508 E C -1.428 175.147 176.600 -0.041 0.000 0.885 508 E CA -1.211 55.113 56.400 -0.128 0.000 0.760 508 E CB 2.656 32.330 29.700 -0.043 0.000 1.227 508 E HN 0.755 nan 8.360 nan 0.000 0.434 509 T N -0.617 113.795 114.554 -0.236 0.000 2.876 509 T HA 0.527 4.878 4.350 0.001 0.000 0.289 509 T C -0.711 173.695 174.700 -0.490 0.000 1.014 509 T CA -0.876 61.110 62.100 -0.190 0.000 0.986 509 T CB 1.234 70.100 68.868 -0.002 0.000 1.021 509 T HN 0.383 nan 8.240 nan 0.000 0.458 510 H N 1.276 120.335 119.070 -0.017 0.000 2.851 510 H HA 0.587 5.143 4.556 0.001 0.000 0.372 510 H C -0.708 174.595 175.328 -0.042 0.000 1.158 510 H CA -0.809 55.206 56.048 -0.054 0.000 1.159 510 H CB 2.605 32.293 29.762 -0.124 0.000 1.757 510 H HN 0.680 nan 8.280 nan 0.000 0.546 511 R N 1.601 122.155 120.500 0.091 0.000 2.599 511 R HA 0.514 4.854 4.340 0.001 0.000 0.295 511 R C -1.287 175.050 176.300 0.061 0.000 0.963 511 R CA -0.845 55.298 56.100 0.071 0.000 0.883 511 R CB 1.421 31.757 30.300 0.060 0.000 1.171 511 R HN 0.437 nan 8.270 nan 0.000 0.450 512 V N 1.090 121.057 119.914 0.089 0.000 2.588 512 V HA 0.846 4.966 4.120 0.001 0.000 0.304 512 V C -0.292 175.875 176.094 0.122 0.000 1.042 512 V CA -0.077 62.289 62.300 0.109 0.000 0.877 512 V CB 1.497 33.419 31.823 0.166 0.000 0.996 512 V HN 0.924 nan 8.190 nan 0.000 0.425 513 A N 3.373 126.238 122.820 0.075 0.000 2.377 513 A HA 0.610 4.931 4.320 0.001 0.000 0.209 513 A C 0.963 178.538 177.584 -0.014 0.000 1.359 513 A CA 0.736 52.795 52.037 0.037 0.000 1.026 513 A CB 0.227 19.239 19.000 0.020 0.000 1.224 513 A HN 1.388 nan 8.150 nan 0.000 0.528 514 T N -4.578 109.963 114.554 -0.021 0.000 2.916 514 T HA 0.444 4.794 4.350 0.001 0.000 0.292 514 T C 0.875 175.489 174.700 -0.143 0.000 1.064 514 T CA 0.470 62.505 62.100 -0.107 0.000 1.011 514 T CB 1.196 70.011 68.868 -0.087 0.000 1.152 514 T HN -0.094 nan 8.240 nan 0.000 0.510 515 T N 1.281 115.607 114.554 -0.379 0.000 2.759 515 T HA -0.015 4.336 4.350 0.001 0.000 0.269 515 T C 2.211 176.861 174.700 -0.082 0.000 1.042 515 T CA 1.945 63.710 62.100 -0.558 0.000 1.140 515 T CB -0.948 67.364 68.868 -0.928 0.000 0.864 515 T HN 0.879 nan 8.240 nan 0.000 0.455 516 G N 1.134 109.899 108.800 -0.059 0.000 2.402 516 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 516 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 516 G C 1.453 176.383 174.900 0.051 0.000 1.162 516 G CA 0.586 45.700 45.100 0.024 0.000 0.777 516 G HN 0.517 nan 8.290 nan 0.000 0.539 517 E N -0.682 119.540 120.200 0.037 0.000 2.110 517 E HA -0.121 4.229 4.350 0.001 0.000 0.193 517 E C 2.009 178.635 176.600 0.043 0.000 0.988 517 E CA 0.574 56.988 56.400 0.022 0.000 0.804 517 E CB -0.220 29.491 29.700 0.020 0.000 0.745 517 E HN 0.598 nan 8.360 nan 0.000 0.458 518 W N 2.490 123.776 121.300 -0.024 0.000 2.333 518 W HA -0.218 4.442 4.660 0.001 0.000 0.316 518 W C 1.254 177.797 176.519 0.041 0.000 1.215 518 W CA 1.698 59.069 57.345 0.042 0.000 1.278 518 W CB -0.290 29.293 29.460 0.205 0.000 1.154 518 W HN 0.058 nan 8.180 nan 0.000 0.486 519 D N 0.171 120.800 120.400 0.381 0.000 2.097 519 D HA -0.218 4.422 4.640 0.001 0.000 0.195 519 D C 2.020 178.337 176.300 0.028 0.000 0.989 519 D CA 1.949 56.094 54.000 0.242 0.000 0.827 519 D CB -0.526 40.445 40.800 0.284 0.000 0.966 519 D HN 0.198 nan 8.370 nan 0.000 0.456 520 K N 0.106 120.502 120.400 -0.008 0.000 2.074 520 K HA -0.186 4.134 4.320 0.001 0.000 0.209 520 K C 2.081 178.566 176.600 -0.192 0.000 1.048 520 K CA 0.918 57.164 56.287 -0.069 0.000 0.926 520 K CB -0.169 32.298 32.500 -0.055 0.000 0.713 520 K HN 0.014 nan 8.250 nan 0.000 0.444 521 L N 0.742 121.749 121.223 -0.360 0.000 2.007 521 L HA -0.102 4.238 4.340 0.001 0.000 0.205 521 L C 2.373 178.757 176.870 -0.810 0.000 1.073 521 L CA 2.451 56.857 54.840 -0.724 0.000 0.744 521 L CB -0.929 40.542 42.059 -0.980 0.000 0.898 521 L HN 0.436 nan 8.230 nan 0.000 0.435 522 T N -3.705 110.436 114.554 -0.688 0.000 2.995 522 T HA -0.148 4.202 4.350 0.001 0.000 0.269 522 T C 1.708 176.453 174.700 0.076 0.000 1.091 522 T CA 1.173 63.031 62.100 -0.404 0.000 1.128 522 T CB -0.360 68.137 68.868 -0.618 0.000 0.891 522 T HN 0.485 nan 8.240 nan 0.000 0.492 523 Q N 0.915 120.726 119.800 0.018 0.000 2.389 523 Q HA 0.111 4.451 4.340 0.001 0.000 0.204 523 Q C 0.398 176.464 176.000 0.110 0.000 0.944 523 Q CA 0.171 56.037 55.803 0.104 0.000 0.908 523 Q CB -0.063 28.724 28.738 0.081 0.000 1.002 523 Q HN 0.639 nan 8.270 nan 0.000 0.493 524 D N 0.776 121.221 120.400 0.075 0.000 2.487 524 D HA -0.075 4.565 4.640 0.001 0.000 0.243 524 D C 0.922 177.326 176.300 0.174 0.000 1.154 524 D CA 0.286 54.343 54.000 0.095 0.000 0.876 524 D CB 0.820 41.649 40.800 0.049 0.000 1.161 524 D HN -0.086 nan 8.370 nan 0.000 0.478 525 K N 1.721 122.196 120.400 0.125 0.000 2.009 525 K HA -0.191 4.130 4.320 0.001 0.000 0.210 525 K C 1.738 178.422 176.600 0.139 0.000 1.049 525 K CA 1.689 58.048 56.287 0.119 0.000 0.929 525 K CB 0.013 32.561 32.500 0.080 0.000 0.714 525 K HN 0.409 nan 8.250 nan 0.000 0.440 526 S N 0.242 116.022 115.700 0.133 0.000 2.383 526 S HA -0.119 4.352 4.470 0.001 0.000 0.227 526 S C 1.540 176.250 174.600 0.183 0.000 1.026 526 S CA 1.075 59.352 58.200 0.128 0.000 0.981 526 S CB -0.440 62.820 63.200 0.100 0.000 0.818 526 S HN 0.392 nan 8.310 nan 0.000 0.472 527 F N 3.284 123.283 119.950 0.081 0.000 2.192 527 F HA -0.117 4.411 4.527 0.001 0.000 0.301 527 F C 1.831 177.817 175.800 0.310 0.000 1.079 527 F CA 1.171 59.246 58.000 0.125 0.000 1.303 527 F CB -0.384 38.620 39.000 0.007 0.000 1.024 527 F HN 0.193 nan 8.300 nan 0.000 0.494 528 N N 0.064 118.945 118.700 0.300 0.000 2.494 528 N HA -0.113 4.628 4.740 0.001 0.000 0.182 528 N C -0.110 175.484 175.510 0.139 0.000 1.076 528 N CA 0.540 53.729 53.050 0.231 0.000 0.908 528 N CB -0.338 38.268 38.487 0.199 0.000 0.967 528 N HN 0.311 nan 8.380 nan 0.000 0.449 529 D N 1.395 121.865 120.400 0.117 0.000 2.308 529 D HA -0.001 4.639 4.640 0.001 0.000 0.251 529 D C 0.106 176.450 176.300 0.073 0.000 1.127 529 D CA -0.506 53.540 54.000 0.078 0.000 0.876 529 D CB 0.448 41.279 40.800 0.052 0.000 1.176 529 D HN 0.083 nan 8.370 nan 0.000 0.446 530 N N 2.236 120.979 118.700 0.072 0.000 3.254 530 N HA -0.051 4.689 4.740 0.001 0.000 0.308 530 N C 0.373 175.860 175.510 -0.037 0.000 1.281 530 N CA -0.203 52.862 53.050 0.026 0.000 1.212 530 N CB 0.058 38.600 38.487 0.092 0.000 1.478 530 N HN 0.258 nan 8.380 nan 0.000 0.548 531 S N -0.342 115.322 115.700 -0.061 0.000 2.446 531 S HA -0.008 4.462 4.470 0.001 0.000 0.225 531 S C 0.583 175.146 174.600 -0.061 0.000 1.016 531 S CA 0.223 58.397 58.200 -0.044 0.000 0.943 531 S CB -0.085 63.099 63.200 -0.027 0.000 0.786 531 S HN 0.692 nan 8.310 nan 0.000 0.508 532 K N -0.495 119.838 120.400 -0.112 0.000 2.578 532 K HA 0.538 4.858 4.320 0.001 0.000 0.287 532 K C -1.301 175.200 176.600 -0.165 0.000 1.010 532 K CA -1.040 55.190 56.287 -0.095 0.000 0.889 532 K CB 0.913 33.377 32.500 -0.060 0.000 1.514 532 K HN 0.120 nan 8.250 nan 0.000 0.424 533 I N 1.208 121.719 120.570 -0.098 0.000 2.634 533 I HA 0.166 4.337 4.170 0.001 0.000 0.284 533 I C -0.672 175.378 176.117 -0.111 0.000 1.124 533 I CA -0.102 61.126 61.300 -0.121 0.000 1.417 533 I CB 0.395 38.368 38.000 -0.045 0.000 1.396 533 I HN 0.545 nan 8.210 nan 0.000 0.571 534 R N 7.585 127.969 120.500 -0.194 0.000 2.673 534 R HA 0.523 4.863 4.340 0.001 0.000 0.281 534 R C -1.254 174.980 176.300 -0.110 0.000 0.991 534 R CA -0.896 55.123 56.100 -0.135 0.000 0.896 534 R CB 2.261 32.412 30.300 -0.249 0.000 1.201 534 R HN 0.617 nan 8.270 nan 0.000 0.457 535 M N 3.291 122.866 119.600 -0.042 0.000 2.321 535 M HA 0.490 4.970 4.480 0.001 0.000 0.315 535 M C -1.639 174.621 176.300 -0.067 0.000 1.052 535 M CA -0.836 54.420 55.300 -0.072 0.000 0.936 535 M CB 1.438 34.021 32.600 -0.027 0.000 1.639 535 M HN 0.545 nan 8.290 nan 0.000 0.433 536 I N 3.779 124.235 120.570 -0.190 0.000 2.411 536 I HA 0.312 4.482 4.170 0.001 0.000 0.284 536 I C -0.408 175.684 176.117 -0.042 0.000 1.012 536 I CA -0.235 60.969 61.300 -0.161 0.000 1.119 536 I CB 1.775 39.482 38.000 -0.488 0.000 1.261 536 I HN 0.635 nan 8.210 nan 0.000 0.448 537 E N 5.864 126.087 120.200 0.039 0.000 2.194 537 E HA 0.428 4.778 4.350 0.001 0.000 0.284 537 E C -1.239 175.439 176.600 0.131 0.000 1.035 537 E CA -0.468 55.982 56.400 0.083 0.000 0.836 537 E CB 1.000 30.773 29.700 0.121 0.000 1.070 537 E HN 0.406 nan 8.360 nan 0.000 0.401 538 V N 6.417 126.433 119.914 0.171 0.000 2.328 538 V HA 0.212 4.333 4.120 0.001 0.000 0.278 538 V C 0.041 176.228 176.094 0.154 0.000 1.021 538 V CA -0.710 61.726 62.300 0.227 0.000 0.838 538 V CB 1.188 33.221 31.823 0.351 0.000 0.999 538 V HN 0.773 nan 8.190 nan 0.000 0.447 539 M N 6.855 126.529 119.600 0.124 0.000 2.108 539 M HA 0.512 4.993 4.480 0.001 0.000 0.347 539 M C -0.682 175.651 176.300 0.056 0.000 1.326 539 M CA 0.137 55.486 55.300 0.082 0.000 1.126 539 M CB 0.395 33.032 32.600 0.063 0.000 1.606 539 M HN 0.420 nan 8.290 nan 0.000 0.462 540 L N 4.869 126.121 121.223 0.048 0.000 2.333 540 L HA 0.641 4.981 4.340 0.001 0.000 0.263 540 L C -2.140 174.736 176.870 0.009 0.000 1.014 540 L CA -1.955 52.902 54.840 0.027 0.000 0.820 540 L CB 2.365 44.450 42.059 0.044 0.000 1.352 540 L HN 0.412 nan 8.230 nan 0.000 0.421 541 P HA 0.081 nan 4.420 nan 0.000 0.272 541 P C 0.745 178.012 177.300 -0.055 0.000 1.223 541 P CA -0.436 62.658 63.100 -0.010 0.000 0.784 541 P CB 0.806 32.518 31.700 0.020 0.000 0.923 542 V N 0.762 120.588 119.914 -0.146 0.000 2.343 542 V HA -0.218 3.902 4.120 0.001 0.000 0.247 542 V C 1.351 177.153 176.094 -0.486 0.000 1.051 542 V CA 2.010 64.071 62.300 -0.399 0.000 1.036 542 V CB -1.027 30.395 31.823 -0.669 0.000 0.654 542 V HN 0.500 nan 8.190 nan 0.000 0.451 543 F N -0.768 119.188 119.950 0.010 0.000 2.664 543 F HA 0.330 4.858 4.527 0.001 0.000 0.303 543 F C 0.661 176.467 175.800 0.009 0.000 1.092 543 F CA -1.011 56.992 58.000 0.005 0.000 1.305 543 F CB -0.120 38.876 39.000 -0.007 0.000 1.054 543 F HN 0.075 nan 8.300 nan 0.000 0.565 544 D N 1.561 122.035 120.400 0.123 0.000 2.351 544 D HA 0.522 5.163 4.640 0.001 0.000 0.251 544 D C -0.349 176.011 176.300 0.099 0.000 1.137 544 D CA 0.357 54.417 54.000 0.098 0.000 0.879 544 D CB 0.903 41.745 40.800 0.070 0.000 1.181 544 D HN 0.218 nan 8.370 nan 0.000 0.448 545 A N 3.741 126.617 122.820 0.095 0.000 2.604 545 A HA 0.605 4.925 4.320 0.001 0.000 0.295 545 A C -2.785 174.848 177.584 0.083 0.000 1.067 545 A CA -1.221 50.870 52.037 0.090 0.000 0.683 545 A CB 1.366 20.379 19.000 0.021 0.000 1.281 545 A HN 0.484 nan 8.150 nan 0.000 0.407 546 P HA 0.196 nan 4.420 nan 0.000 0.272 546 P C 0.147 177.439 177.300 -0.013 0.000 1.223 546 P CA 0.092 63.231 63.100 0.066 0.000 0.784 546 P CB 0.938 32.661 31.700 0.038 0.000 0.923 547 Q N 2.423 122.218 119.800 -0.008 0.000 2.170 547 Q HA -0.182 4.158 4.340 0.001 0.000 0.203 547 Q C 1.662 177.621 176.000 -0.067 0.000 0.976 547 Q CA 1.916 57.699 55.803 -0.034 0.000 0.858 547 Q CB -0.782 27.946 28.738 -0.015 0.000 0.907 547 Q HN 0.497 nan 8.270 nan 0.000 0.433 548 N N 0.018 118.687 118.700 -0.051 0.000 2.149 548 N HA -0.196 4.544 4.740 0.001 0.000 0.188 548 N C 1.563 176.970 175.510 -0.172 0.000 1.019 548 N CA 1.391 54.416 53.050 -0.041 0.000 0.857 548 N CB -0.870 37.645 38.487 0.046 0.000 0.997 548 N HN 0.315 nan 8.380 nan 0.000 0.426 549 L N 0.960 121.965 121.223 -0.364 0.000 2.093 549 L HA 0.032 4.373 4.340 0.001 0.000 0.208 549 L C 2.129 178.704 176.870 -0.492 0.000 1.085 549 L CA 1.026 55.336 54.840 -0.883 0.000 0.755 549 L CB -0.732 40.796 42.059 -0.884 0.000 0.904 549 L HN 0.023 nan 8.230 nan 0.000 0.435 550 V N 0.053 119.810 119.914 -0.261 0.000 2.332 550 V HA -0.237 3.883 4.120 0.001 0.000 0.248 550 V C 2.640 178.647 176.094 -0.144 0.000 1.055 550 V CA 1.854 64.057 62.300 -0.161 0.000 1.038 550 V CB -0.692 31.078 31.823 -0.088 0.000 0.651 550 V HN 0.461 nan 8.190 nan 0.000 0.450 551 E N -0.206 119.910 120.200 -0.139 0.000 2.051 551 E HA -0.199 4.151 4.350 0.001 0.000 0.189 551 E C 2.192 178.725 176.600 -0.112 0.000 0.979 551 E CA 1.105 57.446 56.400 -0.099 0.000 0.803 551 E CB -0.340 29.317 29.700 -0.073 0.000 0.761 551 E HN 0.599 nan 8.360 nan 0.000 0.451 552 Q N 1.273 120.968 119.800 -0.175 0.000 2.084 552 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 552 Q C 1.995 177.901 176.000 -0.158 0.000 0.978 552 Q CA 1.962 57.664 55.803 -0.168 0.000 0.844 552 Q CB -0.473 28.117 28.738 -0.247 0.000 0.898 552 Q HN 0.218 nan 8.270 nan 0.000 0.426 553 A N 0.431 123.110 122.820 -0.234 0.000 1.940 553 A HA -0.256 4.065 4.320 0.001 0.000 0.219 553 A C 1.989 179.551 177.584 -0.037 0.000 1.176 553 A CA 1.915 53.871 52.037 -0.134 0.000 0.631 553 A CB -0.490 18.420 19.000 -0.150 0.000 0.814 553 A HN 0.431 nan 8.150 nan 0.000 0.446 554 K N -0.549 119.825 120.400 -0.043 0.000 2.057 554 K HA 0.012 4.332 4.320 0.001 0.000 0.206 554 K C 1.824 178.430 176.600 0.010 0.000 1.050 554 K CA 1.304 57.585 56.287 -0.010 0.000 0.935 554 K CB -0.340 32.148 32.500 -0.020 0.000 0.715 554 K HN 0.470 nan 8.250 nan 0.000 0.439 555 L N 0.469 121.694 121.223 0.004 0.000 2.093 555 L HA -0.167 4.173 4.340 0.001 0.000 0.208 555 L C 2.379 179.283 176.870 0.057 0.000 1.085 555 L CA 1.195 56.051 54.840 0.027 0.000 0.755 555 L CB -0.643 41.425 42.059 0.016 0.000 0.904 555 L HN 0.193 nan 8.230 nan 0.000 0.435 556 T N -0.122 114.478 114.554 0.078 0.000 2.737 556 T HA -0.158 4.192 4.350 0.001 0.000 0.265 556 T C 2.058 176.804 174.700 0.077 0.000 1.038 556 T CA 1.339 63.508 62.100 0.115 0.000 1.144 556 T CB -0.256 68.734 68.868 0.203 0.000 0.866 556 T HN 0.432 nan 8.240 nan 0.000 0.434 557 A N 1.585 124.445 122.820 0.066 0.000 1.883 557 A HA 0.041 4.362 4.320 0.001 0.000 0.217 557 A C 2.647 180.260 177.584 0.048 0.000 1.186 557 A CA 2.072 54.146 52.037 0.062 0.000 0.624 557 A CB -1.206 17.846 19.000 0.085 0.000 0.822 557 A HN 0.518 nan 8.150 nan 0.000 0.444 558 A N -1.308 121.540 122.820 0.046 0.000 1.902 558 A HA -0.100 4.220 4.320 0.001 0.000 0.217 558 A C 2.306 179.913 177.584 0.038 0.000 1.181 558 A CA 2.340 54.401 52.037 0.039 0.000 0.623 558 A CB -1.284 17.737 19.000 0.035 0.000 0.818 558 A HN 0.438 nan 8.150 nan 0.000 0.443 559 T N 0.730 115.314 114.554 0.049 0.000 2.746 559 T HA -0.121 4.230 4.350 0.001 0.000 0.267 559 T C 1.761 176.479 174.700 0.031 0.000 1.039 559 T CA 1.588 63.720 62.100 0.053 0.000 1.142 559 T CB -0.366 68.551 68.868 0.082 0.000 0.866 559 T HN 0.542 nan 8.240 nan 0.000 0.444 560 N N 1.332 120.045 118.700 0.021 0.000 2.300 560 N HA 0.104 4.845 4.740 0.001 0.000 0.179 560 N C 1.927 177.429 175.510 -0.013 0.000 1.016 560 N CA 0.961 54.009 53.050 -0.003 0.000 0.876 560 N CB -0.403 38.073 38.487 -0.019 0.000 0.979 560 N HN 0.398 nan 8.380 nan 0.000 0.432 561 A N 0.816 123.634 122.820 -0.003 0.000 2.067 561 A HA -0.035 4.285 4.320 0.001 0.000 0.217 561 A C 1.179 178.765 177.584 0.004 0.000 1.156 561 A CA 0.174 52.209 52.037 -0.002 0.000 0.683 561 A CB -0.250 18.759 19.000 0.014 0.000 0.808 561 A HN 0.138 nan 8.150 nan 0.000 0.455 562 K N 1.613 122.018 120.400 0.008 0.000 2.436 562 K HA 0.040 4.360 4.320 0.001 0.000 0.282 562 K C -0.076 176.526 176.600 0.003 0.000 1.044 562 K CA 0.111 56.403 56.287 0.009 0.000 1.028 562 K CB 0.246 32.754 32.500 0.013 0.000 0.919 562 K HN 0.396 nan 8.250 nan 0.000 0.474 563 Q N 0.000 119.802 119.800 0.003 0.000 2.315 563 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 563 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 563 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481