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 1qdm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSQEcKTIV SQYGQQILDL LLAETQPKKI cSQVGLcTSS NLWVPSAKcY DATA SEQUENCE FSIAcYLHSR YKAGADPMcS AcEMAVVWMQ NQLAQNKTQD LILDYVNQLc DATA SEQUENCE NRLPEFIEAT KEPGITFLVA KFDGILGLGF KEISVGKAVP VWYKMIEQGL DATA SEQUENCE VSDPVFSFWL NRHVXXXXGG EIIFGGMDPK HYVGEHTYVP VTQKGYWQFD DATA SEQUENCE MGDVLVGGKS TGFcAGGcAA IADSGTSLLA GPTAIITEIN EKIGAAGSPM DATA SEQUENCE GESAVDcGSL GSMPDIEFTI GGKKFALKPE EYILKVGEGA AAQcISGFTA DATA SEQUENCE MDIPPPRGPL WILGDVFMGP YHTVFDYGKL RIGFAKAA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 V N 4.431 124.344 119.914 -0.002 0.000 2.470 2 V HA 0.450 4.574 4.120 0.007 0.000 0.276 2 V C 0.634 176.734 176.094 0.010 0.000 1.040 2 V CA 0.572 62.870 62.300 -0.002 0.000 1.008 2 V CB 1.270 33.091 31.823 -0.004 0.000 0.990 2 V HN 0.913 nan 8.190 nan 0.000 0.477 3 S N 3.777 119.488 115.700 0.019 0.000 2.442 3 S HA 0.304 4.778 4.470 0.007 0.000 0.297 3 S C 0.720 175.339 174.600 0.033 0.000 1.131 3 S CA -0.672 57.546 58.200 0.031 0.000 1.092 3 S CB 1.491 64.721 63.200 0.051 0.000 0.998 3 S HN 0.723 nan 8.310 nan 0.000 0.478 4 Q N 3.232 123.048 119.800 0.028 0.000 2.096 4 Q HA -0.014 4.330 4.340 0.007 0.000 0.197 4 Q C 1.645 177.669 176.000 0.040 0.000 0.964 4 Q CA 1.478 57.299 55.803 0.030 0.000 0.838 4 Q CB -0.259 28.494 28.738 0.024 0.000 0.906 4 Q HN 0.829 nan 8.270 nan 0.000 0.444 5 E N -0.078 120.144 120.200 0.036 0.000 2.130 5 E HA -0.201 4.153 4.350 0.007 0.000 0.196 5 E C 2.147 178.779 176.600 0.053 0.000 0.998 5 E CA 1.196 57.618 56.400 0.036 0.000 0.806 5 E CB -0.229 29.481 29.700 0.016 0.000 0.738 5 E HN 0.290 nan 8.360 nan 0.000 0.459 6 c N 1.323 119.965 118.600 0.070 0.000 2.476 6 c HA -0.045 4.529 4.570 0.007 0.000 0.278 6 c C 2.382 176.534 174.090 0.103 0.000 1.274 6 c CA 0.557 56.954 56.329 0.114 0.000 1.713 6 c CB -0.489 42.120 42.510 0.165 0.000 2.039 6 c HN 0.248 nan 8.230 nan 0.000 0.484 7 K N 0.252 120.695 120.400 0.072 0.000 2.209 7 K HA -0.098 4.227 4.320 0.007 0.000 0.204 7 K C 1.930 178.572 176.600 0.070 0.000 1.048 7 K CA 1.668 57.988 56.287 0.056 0.000 0.940 7 K CB -0.850 31.670 32.500 0.034 0.000 0.729 7 K HN 0.559 nan 8.250 nan 0.000 0.451 8 T N 1.778 116.380 114.554 0.080 0.000 2.770 8 T HA -0.080 4.274 4.350 0.007 0.000 0.263 8 T C 1.973 176.773 174.700 0.167 0.000 1.039 8 T CA 1.262 63.424 62.100 0.103 0.000 1.142 8 T CB -0.186 68.738 68.868 0.092 0.000 0.868 8 T HN 0.294 nan 8.240 nan 0.000 0.435 9 I N 0.577 121.240 120.570 0.155 0.000 2.394 9 I HA -0.037 4.137 4.170 0.007 0.000 0.251 9 I C 2.222 178.467 176.117 0.214 0.000 1.136 9 I CA 0.884 62.306 61.300 0.202 0.000 1.425 9 I CB -1.299 36.746 38.000 0.075 0.000 1.079 9 I HN -0.013 nan 8.210 nan 0.000 0.425 10 V N 1.736 121.741 119.914 0.152 0.000 2.261 10 V HA -0.265 3.859 4.120 0.007 0.000 0.246 10 V C 2.869 179.023 176.094 0.100 0.000 1.047 10 V CA 2.402 64.777 62.300 0.124 0.000 1.015 10 V CB -1.270 30.608 31.823 0.092 0.000 0.642 10 V HN 0.750 nan 8.190 nan 0.000 0.446 11 S N -0.422 115.326 115.700 0.081 0.000 2.325 11 S HA -0.283 4.191 4.470 0.007 0.000 0.213 11 S C 2.010 176.621 174.600 0.017 0.000 1.031 11 S CA 1.553 59.780 58.200 0.044 0.000 0.984 11 S CB -0.722 62.496 63.200 0.030 0.000 0.939 11 S HN 0.561 nan 8.310 nan 0.000 0.438 12 Q N -0.164 119.644 119.800 0.012 0.000 2.061 12 Q HA -0.130 4.214 4.340 0.007 0.000 0.204 12 Q C 1.460 177.258 176.000 -0.336 0.000 0.984 12 Q CA 1.912 57.619 55.803 -0.161 0.000 0.846 12 Q CB -0.141 28.520 28.738 -0.127 0.000 0.902 12 Q HN 0.820 nan 8.270 nan 0.000 0.421 13 Y N -2.298 118.017 120.300 0.023 0.000 2.430 13 Y HA 0.257 4.811 4.550 0.007 0.000 0.248 13 Y C 1.873 177.792 175.900 0.031 0.000 1.108 13 Y CA 0.063 58.178 58.100 0.024 0.000 1.264 13 Y CB -0.133 38.340 38.460 0.023 0.000 1.172 13 Y HN 0.137 nan 8.280 nan 0.000 0.520 14 G N 0.671 109.569 108.800 0.164 0.000 2.732 14 G HA2 -0.435 3.530 3.960 0.007 0.000 0.222 14 G HA3 -0.435 3.530 3.960 0.007 0.000 0.222 14 G C 1.548 176.505 174.900 0.094 0.000 1.203 14 G CA 1.891 47.064 45.100 0.121 0.000 0.780 14 G HN 0.329 nan 8.290 nan 0.000 0.621 15 Q N 0.076 119.914 119.800 0.063 0.000 2.167 15 Q HA 0.000 4.344 4.340 0.007 0.000 0.202 15 Q C 2.718 178.749 176.000 0.051 0.000 0.970 15 Q CA 1.644 57.476 55.803 0.047 0.000 0.855 15 Q CB -0.200 28.553 28.738 0.025 0.000 0.911 15 Q HN 0.743 nan 8.270 nan 0.000 0.438 16 Q N -0.408 119.429 119.800 0.062 0.000 2.020 16 Q HA -0.149 4.196 4.340 0.007 0.000 0.202 16 Q C 2.084 178.132 176.000 0.080 0.000 0.982 16 Q CA 1.637 57.483 55.803 0.070 0.000 0.838 16 Q CB -0.178 28.619 28.738 0.098 0.000 0.899 16 Q HN 0.437 nan 8.270 nan 0.000 0.423 17 I N 0.731 121.364 120.570 0.105 0.000 2.127 17 I HA -0.316 3.858 4.170 0.007 0.000 0.241 17 I C 2.422 178.578 176.117 0.065 0.000 1.075 17 I CA 1.043 62.393 61.300 0.083 0.000 1.334 17 I CB -0.318 37.737 38.000 0.092 0.000 1.040 17 I HN 0.249 nan 8.210 nan 0.000 0.405 18 L N 0.599 121.864 121.223 0.069 0.000 1.990 18 L HA -0.300 4.044 4.340 0.007 0.000 0.213 18 L C 2.203 179.098 176.870 0.042 0.000 1.072 18 L CA 1.841 56.716 54.840 0.058 0.000 0.755 18 L CB -0.531 41.563 42.059 0.059 0.000 0.889 18 L HN 0.323 nan 8.230 nan 0.000 0.432 19 D N -0.263 120.160 120.400 0.039 0.000 2.178 19 D HA -0.192 4.452 4.640 0.007 0.000 0.201 19 D C 2.285 178.600 176.300 0.026 0.000 0.980 19 D CA 1.054 55.071 54.000 0.028 0.000 0.842 19 D CB -0.146 40.669 40.800 0.025 0.000 0.948 19 D HN 0.348 nan 8.370 nan 0.000 0.472 20 L N 0.108 121.350 121.223 0.031 0.000 2.141 20 L HA -0.124 4.220 4.340 0.007 0.000 0.209 20 L C 2.183 179.064 176.870 0.020 0.000 1.094 20 L CA 0.346 55.201 54.840 0.025 0.000 0.763 20 L CB -0.004 42.072 42.059 0.029 0.000 0.908 20 L HN 0.083 nan 8.230 nan 0.000 0.437 21 L N -0.687 120.550 121.223 0.024 0.000 2.095 21 L HA -0.137 4.207 4.340 0.007 0.000 0.204 21 L C 2.360 179.239 176.870 0.016 0.000 1.080 21 L CA 1.643 56.495 54.840 0.020 0.000 0.759 21 L CB -0.918 41.158 42.059 0.029 0.000 0.914 21 L HN 0.265 nan 8.230 nan 0.000 0.439 22 L N -0.419 120.815 121.223 0.018 0.000 2.093 22 L HA -0.117 4.227 4.340 0.007 0.000 0.208 22 L C 2.406 179.282 176.870 0.010 0.000 1.085 22 L CA 1.011 55.859 54.840 0.014 0.000 0.755 22 L CB -0.576 41.492 42.059 0.015 0.000 0.904 22 L HN 0.194 nan 8.230 nan 0.000 0.435 23 A N -0.189 122.637 122.820 0.011 0.000 2.235 23 A HA 0.140 4.464 4.320 0.007 0.000 0.208 23 A C 1.220 178.807 177.584 0.006 0.000 1.172 23 A CA 0.926 52.968 52.037 0.008 0.000 0.786 23 A CB -0.765 18.240 19.000 0.010 0.000 0.804 23 A HN 0.511 nan 8.150 nan 0.000 0.479 24 E N -2.209 117.995 120.200 0.005 0.000 2.271 24 E HA -0.069 4.285 4.350 0.007 0.000 0.223 24 E C 0.399 176.999 176.600 0.000 0.000 1.223 24 E CA 1.615 58.016 56.400 0.002 0.000 0.704 24 E CB -2.711 26.989 29.700 0.000 0.000 1.194 24 E HN 1.989 nan 8.360 nan 0.000 0.375 25 T N 0.234 114.789 114.554 0.002 0.000 2.913 25 T HA 0.590 4.944 4.350 0.007 0.000 0.287 25 T C 0.555 175.252 174.700 -0.005 0.000 1.008 25 T CA 0.158 62.258 62.100 0.000 0.000 1.067 25 T CB 0.428 69.299 68.868 0.004 0.000 0.996 25 T HN 0.570 nan 8.240 nan 0.000 0.513 26 Q N 2.740 122.535 119.800 -0.009 0.000 2.271 26 Q HA 0.132 4.477 4.340 0.007 0.000 0.273 26 Q C -1.539 174.449 176.000 -0.020 0.000 1.051 26 Q CA -1.562 54.231 55.803 -0.017 0.000 0.901 26 Q CB 0.797 29.524 28.738 -0.018 0.000 1.174 26 Q HN 0.476 nan 8.270 nan 0.000 0.385 27 P HA -0.243 nan 4.420 nan 0.000 0.216 27 P C 0.890 178.165 177.300 -0.042 0.000 1.150 27 P CA 1.262 64.342 63.100 -0.033 0.000 0.843 27 P CB 0.272 31.946 31.700 -0.044 0.000 0.787 28 K N -0.039 120.332 120.400 -0.048 0.000 2.002 28 K HA -0.147 4.177 4.320 0.007 0.000 0.209 28 K C 1.817 178.393 176.600 -0.039 0.000 1.048 28 K CA 1.332 57.589 56.287 -0.050 0.000 0.930 28 K CB -0.270 32.200 32.500 -0.049 0.000 0.714 28 K HN 0.094 nan 8.250 nan 0.000 0.438 29 K N 0.695 121.078 120.400 -0.029 0.000 2.360 29 K HA -0.090 4.234 4.320 0.007 0.000 0.201 29 K C 2.070 178.660 176.600 -0.017 0.000 1.046 29 K CA 0.793 57.067 56.287 -0.021 0.000 0.945 29 K CB -0.293 32.197 32.500 -0.015 0.000 0.750 29 K HN 0.248 nan 8.250 nan 0.000 0.464 30 I N 0.864 121.424 120.570 -0.017 0.000 2.099 30 I HA -0.330 3.844 4.170 0.007 0.000 0.239 30 I C 2.207 178.314 176.117 -0.017 0.000 1.066 30 I CA 1.224 62.518 61.300 -0.009 0.000 1.324 30 I CB -0.502 37.496 38.000 -0.004 0.000 1.037 30 I HN 0.092 nan 8.210 nan 0.000 0.401 31 c N 0.330 118.907 118.600 -0.039 0.000 2.449 31 c HA -0.066 4.508 4.570 0.007 0.000 0.283 31 c C 2.978 177.033 174.090 -0.057 0.000 1.453 31 c CA 0.854 57.144 56.329 -0.066 0.000 1.779 31 c CB -1.316 41.141 42.510 -0.087 0.000 1.779 31 c HN 0.501 nan 8.230 nan 0.000 0.546 32 S N 0.271 115.950 115.700 -0.036 0.000 2.371 32 S HA -0.116 4.359 4.470 0.007 0.000 0.219 32 S C 1.840 176.434 174.600 -0.010 0.000 1.040 32 S CA 0.706 58.890 58.200 -0.026 0.000 0.958 32 S CB -0.312 62.874 63.200 -0.023 0.000 0.860 32 S HN 0.671 nan 8.310 nan 0.000 0.487 33 Q N 0.630 120.429 119.800 -0.002 0.000 2.061 33 Q HA -0.059 4.285 4.340 0.007 0.000 0.204 33 Q C 2.157 178.177 176.000 0.032 0.000 0.984 33 Q CA 1.309 57.120 55.803 0.013 0.000 0.846 33 Q CB -0.496 28.251 28.738 0.015 0.000 0.902 33 Q HN 0.319 nan 8.270 nan 0.000 0.421 34 V N 0.217 120.155 119.914 0.040 0.000 3.186 34 V HA -0.103 4.021 4.120 0.007 0.000 0.270 34 V C 1.060 177.211 176.094 0.096 0.000 1.149 34 V CA 1.617 63.975 62.300 0.095 0.000 1.160 34 V CB -0.743 31.141 31.823 0.101 0.000 0.758 34 V HN 0.723 nan 8.190 nan 0.000 0.516 35 G N -0.534 108.284 108.800 0.031 0.000 2.137 35 G HA2 -0.254 3.710 3.960 0.007 0.000 0.237 35 G HA3 -0.254 3.710 3.960 0.007 0.000 0.237 35 G C 0.479 175.360 174.900 -0.031 0.000 1.002 35 G CA 0.482 45.594 45.100 0.020 0.000 0.702 35 G HN 0.522 nan 8.290 nan 0.000 0.515 36 L N -1.005 120.157 121.223 -0.102 0.000 2.616 36 L HA 0.287 4.631 4.340 0.007 0.000 0.229 36 L C 0.592 177.401 176.870 -0.102 0.000 1.110 36 L CA 0.170 54.918 54.840 -0.153 0.000 0.884 36 L CB 0.610 42.486 42.059 -0.307 0.000 1.115 36 L HN 0.360 nan 8.230 nan 0.000 0.481 37 c N 0.542 119.099 118.600 -0.073 0.000 2.383 37 c HA 0.879 5.453 4.570 0.007 0.000 0.330 37 c C 0.555 174.622 174.090 -0.038 0.000 1.168 37 c CA -0.293 56.002 56.329 -0.057 0.000 1.374 37 c CB 0.310 42.784 42.510 -0.060 0.000 2.014 37 c HN 0.583 nan 8.230 nan 0.000 0.439 38 T N 0.956 115.491 114.554 -0.031 0.000 2.669 38 T HA 0.765 5.119 4.350 0.007 0.000 0.283 38 T C -0.742 174.081 174.700 0.205 0.000 1.967 38 T CA -0.317 61.915 62.100 0.220 0.000 0.941 38 T CB 0.390 nan 68.868 nan 0.000 2.124 38 T HN 0.529 nan 8.240 nan 0.000 0.439 39 S N -0.638 115.139 115.700 0.128 0.000 2.579 39 S HA 0.719 5.193 4.470 0.007 0.000 0.272 39 S C 0.082 174.718 174.600 0.059 0.000 1.141 39 S CA -0.062 58.199 58.200 0.102 0.000 0.843 39 S CB 1.908 65.180 63.200 0.120 0.000 1.122 39 S HN 0.799 nan 8.310 nan 0.000 0.468 40 S N 1.015 116.736 115.700 0.035 0.000 2.730 40 S HA 0.298 4.772 4.470 0.007 0.000 0.244 40 S C -0.242 174.350 174.600 -0.015 0.000 1.022 40 S CA -0.389 57.803 58.200 -0.014 0.000 1.014 40 S CB -0.115 63.058 63.200 -0.045 0.000 0.963 40 S HN 0.605 nan 8.310 nan 0.000 0.540 41 N N 1.211 119.941 118.700 0.050 0.000 2.319 41 N HA 0.648 5.392 4.740 0.007 0.000 0.305 41 N C -1.335 174.227 175.510 0.088 0.000 1.103 41 N CA -0.681 52.425 53.050 0.093 0.000 0.815 41 N CB 1.504 40.105 38.487 0.190 0.000 1.288 41 N HN 0.068 nan 8.380 nan 0.000 0.493 42 L N 2.752 124.024 121.223 0.081 0.000 2.325 42 L HA 0.731 5.075 4.340 0.007 0.000 0.278 42 L C -1.515 175.471 176.870 0.194 0.000 1.023 42 L CA -0.495 54.349 54.840 0.007 0.000 0.811 42 L CB 0.535 42.563 42.059 -0.051 0.000 1.249 42 L HN 0.661 nan 8.230 nan 0.000 0.431 43 W N 5.170 126.498 121.300 0.046 0.000 3.479 43 W HA 0.667 5.331 4.660 0.006 0.000 0.304 43 W C -2.183 174.356 176.519 0.033 0.000 1.243 43 W CA -1.053 56.333 57.345 0.067 0.000 1.202 43 W CB 0.530 30.004 29.460 0.024 0.000 1.346 43 W HN 0.601 nan 8.180 nan 0.000 0.539 44 V N -1.150 118.999 119.914 0.392 0.000 3.078 44 V HA 0.678 4.802 4.120 0.007 0.000 0.311 44 V C -2.811 173.465 176.094 0.303 0.000 1.138 44 V CA -3.025 59.405 62.300 0.218 0.000 1.007 44 V CB 1.784 33.642 31.823 0.058 0.000 1.045 44 V HN 0.301 nan 8.190 nan 0.000 0.432 45 P HA 0.243 nan 4.420 nan 0.000 0.269 45 P C -0.386 176.979 177.300 0.107 0.000 1.215 45 P CA 0.369 63.540 63.100 0.118 0.000 0.780 45 P CB 0.654 32.395 31.700 0.067 0.000 0.898 46 S N 0.920 116.632 115.700 0.019 0.000 2.651 46 S HA 0.534 5.008 4.470 0.007 0.000 0.291 46 S C 1.234 175.780 174.600 -0.089 0.000 1.141 46 S CA -0.187 58.021 58.200 0.013 0.000 1.027 46 S CB 0.600 63.770 63.200 -0.051 0.000 1.043 46 S HN 0.380 nan 8.310 nan 0.000 0.530 47 A N 2.823 125.595 122.820 -0.080 0.000 2.119 47 A HA 0.165 4.489 4.320 0.007 0.000 0.217 47 A C 1.891 179.364 177.584 -0.186 0.000 1.153 47 A CA 1.497 53.474 52.037 -0.102 0.000 0.692 47 A CB -1.007 17.951 19.000 -0.071 0.000 0.799 47 A HN 1.030 nan 8.150 nan 0.000 0.458 48 K N -0.984 119.239 120.400 -0.296 0.000 2.522 48 K HA 0.203 4.527 4.320 0.007 0.000 0.194 48 K C 0.518 176.483 176.600 -1.057 0.000 1.026 48 K CA 0.637 56.532 56.287 -0.653 0.000 1.119 48 K CB -1.723 30.586 32.500 -0.318 0.000 0.856 48 K HN 0.574 nan 8.250 nan 0.000 0.513 49 c N 1.425 119.581 118.600 -0.740 0.000 2.116 49 c HA 0.555 5.130 4.570 0.007 0.000 0.367 49 c C 1.033 174.741 174.090 -0.636 0.000 1.039 49 c CA -0.846 55.123 56.329 -0.601 0.000 1.465 49 c CB -2.250 40.074 42.510 -0.310 0.000 1.783 49 c HN 0.667 nan 8.230 nan 0.000 0.470 50 Y N 1.864 121.850 120.300 -0.525 0.000 2.490 50 Y HA 0.172 4.726 4.550 0.007 0.000 0.285 50 Y C 1.507 177.187 175.900 -0.367 0.000 1.117 50 Y CA 0.550 58.308 58.100 -0.571 0.000 1.262 50 Y CB -0.229 37.749 38.460 -0.804 0.000 1.043 50 Y HN 0.604 nan 8.280 nan 0.000 0.553 51 F N -1.411 118.676 119.950 0.228 0.000 2.717 51 F HA 0.214 4.744 4.527 0.006 0.000 0.295 51 F C 0.893 176.796 175.800 0.171 0.000 1.117 51 F CA -0.380 57.738 58.000 0.197 0.000 1.361 51 F CB 0.092 39.167 39.000 0.126 0.000 1.112 51 F HN -0.325 nan 8.300 nan 0.000 0.594 52 S N 1.073 116.926 115.700 0.255 0.000 2.499 52 S HA 0.309 4.783 4.470 0.007 0.000 0.275 52 S C 1.580 176.350 174.600 0.284 0.000 1.257 52 S CA 0.058 58.383 58.200 0.209 0.000 1.050 52 S CB 1.034 64.306 63.200 0.121 0.000 0.937 52 S HN 0.241 nan 8.310 nan 0.000 0.490 53 I N 2.700 123.400 120.570 0.217 0.000 2.530 53 I HA -0.054 4.120 4.170 0.007 0.000 0.257 53 I C 2.360 178.616 176.117 0.231 0.000 1.179 53 I CA 2.071 63.490 61.300 0.199 0.000 1.440 53 I CB -1.880 36.167 38.000 0.079 0.000 1.087 53 I HN 0.901 nan 8.210 nan 0.000 0.440 54 A N -1.035 121.901 122.820 0.193 0.000 1.933 54 A HA -0.211 4.113 4.320 0.007 0.000 0.218 54 A C 2.434 180.099 177.584 0.136 0.000 1.175 54 A CA 1.701 53.847 52.037 0.181 0.000 0.628 54 A CB -1.346 17.810 19.000 0.261 0.000 0.814 54 A HN 0.734 nan 8.150 nan 0.000 0.444 55 c N -1.902 116.768 118.600 0.116 0.000 2.449 55 c HA -0.029 4.545 4.570 0.007 0.000 0.283 55 c C 1.702 175.688 174.090 -0.174 0.000 1.453 55 c CA 0.361 56.673 56.329 -0.028 0.000 1.779 55 c CB -1.854 40.574 42.510 -0.136 0.000 1.779 55 c HN 0.676 nan 8.230 nan 0.000 0.546 56 Y N -0.249 120.024 120.300 -0.044 0.000 2.462 56 Y HA 0.171 4.725 4.550 0.006 0.000 0.293 56 Y C 1.458 177.286 175.900 -0.119 0.000 1.195 56 Y CA 0.342 58.410 58.100 -0.054 0.000 1.276 56 Y CB 0.086 38.532 38.460 -0.023 0.000 1.082 56 Y HN 0.167 nan 8.280 nan 0.000 0.514 57 L N -1.856 119.266 121.223 -0.168 0.000 3.039 57 L HA 0.261 4.605 4.340 0.007 0.000 0.269 57 L C -0.181 176.341 176.870 -0.580 0.000 1.169 57 L CA 0.098 54.712 54.840 -0.377 0.000 0.986 57 L CB -0.851 40.884 42.059 -0.540 0.000 1.377 57 L HN 0.116 nan 8.230 nan 0.000 0.575 58 H N -1.511 117.553 119.070 -0.009 0.000 2.855 58 H HA 0.619 5.178 4.556 0.006 0.000 0.363 58 H C 0.123 175.429 175.328 -0.037 0.000 1.185 58 H CA -0.695 55.335 56.048 -0.030 0.000 1.174 58 H CB 1.429 31.159 29.762 -0.054 0.000 1.857 58 H HN -0.185 nan 8.280 nan 0.000 0.565 59 S N 0.705 116.468 115.700 0.105 0.000 2.600 59 S HA 0.393 4.867 4.470 0.007 0.000 0.265 59 S C -0.075 174.553 174.600 0.047 0.000 1.325 59 S CA -0.610 57.619 58.200 0.049 0.000 1.002 59 S CB 0.501 63.728 63.200 0.045 0.000 0.921 59 S HN 0.421 nan 8.310 nan 0.000 0.554 60 R N 0.056 120.577 120.500 0.035 0.000 2.686 60 R HA 0.320 4.664 4.340 0.007 0.000 0.283 60 R C -1.447 174.917 176.300 0.106 0.000 0.978 60 R CA -0.692 55.436 56.100 0.048 0.000 0.897 60 R CB 1.585 31.870 30.300 -0.026 0.000 1.192 60 R HN 0.742 nan 8.270 nan 0.000 0.457 61 Y N 1.806 122.120 120.300 0.023 0.000 2.335 61 Y HA 0.231 4.785 4.550 0.007 0.000 0.331 61 Y C -0.572 175.349 175.900 0.034 0.000 1.094 61 Y CA -0.307 57.824 58.100 0.051 0.000 1.253 61 Y CB 0.854 39.398 38.460 0.140 0.000 1.203 61 Y HN 0.335 nan 8.280 nan 0.000 0.508 62 K N 5.759 125.860 120.400 -0.499 0.000 2.414 62 K HA 0.405 4.729 4.320 0.007 0.000 0.251 62 K C 0.504 176.647 176.600 -0.762 0.000 1.037 62 K CA 0.192 56.200 56.287 -0.465 0.000 0.980 62 K CB 1.177 33.550 32.500 -0.212 0.000 1.280 62 K HN 0.804 nan 8.250 nan 0.000 0.451 63 A N 2.180 124.472 122.820 -0.880 0.000 1.917 63 A HA -0.145 4.179 4.320 0.007 0.000 0.219 63 A C 1.974 179.420 177.584 -0.230 0.000 1.182 63 A CA 2.143 53.828 52.037 -0.586 0.000 0.633 63 A CB -0.829 18.040 19.000 -0.219 0.000 0.819 63 A HN 0.761 nan 8.150 nan 0.000 0.448 64 G N -1.509 107.187 108.800 -0.173 0.000 2.625 64 G HA2 0.352 4.316 3.960 0.007 0.000 0.214 64 G HA3 0.352 4.316 3.960 0.007 0.000 0.214 64 G C 0.888 175.745 174.900 -0.072 0.000 1.132 64 G CA 1.131 46.177 45.100 -0.089 0.000 0.782 64 G HN 1.732 nan 8.290 nan 0.000 0.538 65 A N -0.913 121.896 122.820 -0.017 0.000 6.226 65 A HA -0.004 4.320 4.320 0.007 0.000 0.254 65 A C 1.668 179.231 177.584 -0.034 0.000 2.160 65 A CA 1.686 53.710 52.037 -0.022 0.000 0.705 65 A CB -1.489 17.502 19.000 -0.014 0.000 1.036 65 A HN 1.392 nan 8.150 nan 0.000 0.366 66 D N -0.250 120.131 120.400 -0.032 0.000 2.192 66 D HA -0.096 4.548 4.640 0.007 0.000 0.189 66 D C 0.092 176.367 176.300 -0.043 0.000 1.007 66 D CA 2.618 56.595 54.000 -0.038 0.000 0.859 66 D CB -2.239 38.542 40.800 -0.031 0.000 0.936 66 D HN 0.738 nan 8.370 nan 0.000 0.447 67 P HA -0.139 nan 4.420 nan 0.000 0.217 67 P C 1.617 178.892 177.300 -0.042 0.000 1.148 67 P CA 1.760 64.840 63.100 -0.034 0.000 0.834 67 P CB -0.113 31.574 31.700 -0.022 0.000 0.783 68 M N -1.441 118.130 119.600 -0.048 0.000 2.334 68 M HA -0.015 4.469 4.480 0.007 0.000 0.266 68 M C 2.064 178.303 176.300 -0.101 0.000 1.082 68 M CA 1.249 56.510 55.300 -0.066 0.000 1.141 68 M CB -1.287 31.273 32.600 -0.068 0.000 1.380 68 M HN -0.042 nan 8.290 nan 0.000 0.440 69 c N 0.186 118.729 118.600 -0.095 0.000 2.422 69 c HA -0.099 4.475 4.570 0.007 0.000 0.279 69 c C 2.807 176.838 174.090 -0.098 0.000 1.305 69 c CA 1.712 57.978 56.329 -0.104 0.000 1.757 69 c CB -1.390 41.071 42.510 -0.080 0.000 1.962 69 c HN 0.745 nan 8.230 nan 0.000 0.499 70 S N 1.353 117.002 115.700 -0.085 0.000 2.406 70 S HA 0.073 4.547 4.470 0.007 0.000 0.228 70 S C 2.099 176.629 174.600 -0.117 0.000 1.020 70 S CA 1.194 59.339 58.200 -0.091 0.000 0.965 70 S CB -0.682 62.473 63.200 -0.076 0.000 0.798 70 S HN 0.836 nan 8.310 nan 0.000 0.488 71 A N 0.689 123.450 122.820 -0.099 0.000 1.968 71 A HA -0.020 4.304 4.320 0.007 0.000 0.217 71 A C 2.456 179.971 177.584 -0.114 0.000 1.169 71 A CA 1.170 53.151 52.037 -0.093 0.000 0.638 71 A CB -1.416 17.561 19.000 -0.037 0.000 0.812 71 A HN 0.681 nan 8.150 nan 0.000 0.446 72 c N -0.514 118.015 118.600 -0.119 0.000 2.473 72 c HA -0.065 4.509 4.570 0.007 0.000 0.279 72 c C 2.603 176.621 174.090 -0.121 0.000 1.250 72 c CA 1.448 57.706 56.329 -0.119 0.000 1.713 72 c CB -1.036 41.377 42.510 -0.162 0.000 2.066 72 c HN 0.637 nan 8.230 nan 0.000 0.474 73 E N 0.309 120.433 120.200 -0.126 0.000 2.114 73 E HA -0.303 4.051 4.350 0.007 0.000 0.199 73 E C 2.013 178.516 176.600 -0.163 0.000 1.008 73 E CA 1.946 58.276 56.400 -0.118 0.000 0.810 73 E CB -0.696 28.947 29.700 -0.096 0.000 0.739 73 E HN 0.808 nan 8.360 nan 0.000 0.456 74 M N 0.174 119.615 119.600 -0.266 0.000 2.099 74 M HA -0.122 4.363 4.480 0.007 0.000 0.262 74 M C 2.253 178.169 176.300 -0.639 0.000 1.067 74 M CA 1.731 56.704 55.300 -0.544 0.000 1.124 74 M CB -0.084 32.066 32.600 -0.751 0.000 1.353 74 M HN 0.081 nan 8.290 nan 0.000 0.410 75 A N -0.064 122.551 122.820 -0.342 0.000 1.873 75 A HA -0.183 4.141 4.320 0.007 0.000 0.218 75 A C 2.050 179.676 177.584 0.069 0.000 1.193 75 A CA 2.275 54.326 52.037 0.023 0.000 0.629 75 A CB -1.417 17.638 19.000 0.093 0.000 0.826 75 A HN 0.433 nan 8.150 nan 0.000 0.447 76 V N -0.268 119.639 119.914 -0.011 0.000 2.324 76 V HA -0.270 3.854 4.120 0.007 0.000 0.250 76 V C 2.567 178.676 176.094 0.026 0.000 1.060 76 V CA 2.125 64.433 62.300 0.012 0.000 1.042 76 V CB -0.823 30.984 31.823 -0.027 0.000 0.650 76 V HN 0.413 nan 8.190 nan 0.000 0.450 77 V N -1.754 118.142 119.914 -0.030 0.000 2.427 77 V HA -0.205 3.919 4.120 0.007 0.000 0.248 77 V C 2.251 178.437 176.094 0.154 0.000 1.051 77 V CA 1.633 63.941 62.300 0.012 0.000 1.048 77 V CB -0.704 31.125 31.823 0.009 0.000 0.666 77 V HN 0.583 nan 8.190 nan 0.000 0.456 78 W N -0.299 121.068 121.300 0.110 0.000 2.358 78 W HA -0.051 4.613 4.660 0.007 0.000 0.303 78 W C 2.519 179.101 176.519 0.105 0.000 1.208 78 W CA 0.970 58.392 57.345 0.128 0.000 1.274 78 W CB -1.041 28.505 29.460 0.143 0.000 1.138 78 W HN 0.265 nan 8.180 nan 0.000 0.515 79 M N 0.183 119.981 119.600 0.330 0.000 2.080 79 M HA -0.267 4.217 4.480 0.007 0.000 0.260 79 M C 2.157 178.526 176.300 0.116 0.000 1.068 79 M CA 1.888 57.304 55.300 0.193 0.000 1.109 79 M CB -0.706 31.986 32.600 0.154 0.000 1.342 79 M HN 0.005 nan 8.290 nan 0.000 0.405 80 Q N -0.390 119.467 119.800 0.095 0.000 2.181 80 Q HA -0.189 4.155 4.340 0.007 0.000 0.205 80 Q C 1.737 177.767 176.000 0.051 0.000 0.980 80 Q CA 1.405 57.239 55.803 0.053 0.000 0.862 80 Q CB -0.508 28.248 28.738 0.029 0.000 0.905 80 Q HN 0.602 nan 8.270 nan 0.000 0.429 81 N N -0.119 118.632 118.700 0.085 0.000 2.300 81 N HA -0.140 4.604 4.740 0.007 0.000 0.179 81 N C 1.591 177.110 175.510 0.016 0.000 1.016 81 N CA 0.557 53.645 53.050 0.065 0.000 0.876 81 N CB 0.300 38.855 38.487 0.114 0.000 0.979 81 N HN 0.233 nan 8.380 nan 0.000 0.432 82 Q N 0.480 120.286 119.800 0.010 0.000 2.119 82 Q HA -0.046 4.298 4.340 0.007 0.000 0.201 82 Q C 1.891 177.861 176.000 -0.050 0.000 0.972 82 Q CA 0.608 56.365 55.803 -0.077 0.000 0.847 82 Q CB -0.208 28.482 28.738 -0.080 0.000 0.903 82 Q HN 0.341 nan 8.270 nan 0.000 0.433 83 L N 0.033 121.250 121.223 -0.010 0.000 2.179 83 L HA 0.070 4.414 4.340 0.007 0.000 0.208 83 L C 2.142 179.005 176.870 -0.011 0.000 1.096 83 L CA 1.313 56.148 54.840 -0.008 0.000 0.779 83 L CB -1.498 40.565 42.059 0.008 0.000 0.922 83 L HN 0.079 nan 8.230 nan 0.000 0.443 84 A N -1.287 121.529 122.820 -0.005 0.000 1.969 84 A HA -0.142 4.182 4.320 0.007 0.000 0.218 84 A C 1.785 179.360 177.584 -0.016 0.000 1.169 84 A CA 0.902 52.936 52.037 -0.006 0.000 0.635 84 A CB -0.228 18.774 19.000 0.004 0.000 0.810 84 A HN 0.395 nan 8.150 nan 0.000 0.445 85 Q N 0.108 119.891 119.800 -0.029 0.000 2.247 85 Q HA 0.065 4.409 4.340 0.007 0.000 0.205 85 Q C -0.244 175.729 176.000 -0.045 0.000 0.896 85 Q CA -0.082 55.696 55.803 -0.041 0.000 0.950 85 Q CB -0.197 28.502 28.738 -0.065 0.000 1.054 85 Q HN 0.660 nan 8.270 nan 0.000 0.482 86 N N 0.820 119.499 118.700 -0.035 0.000 2.678 86 N HA -0.221 4.523 4.740 0.007 0.000 0.250 86 N C 0.157 175.643 175.510 -0.040 0.000 1.136 86 N CA 1.066 54.098 53.050 -0.030 0.000 0.757 86 N CB -0.940 37.532 38.487 -0.024 0.000 1.135 86 N HN 0.445 nan 8.380 nan 0.000 0.565 87 K N 1.094 121.459 120.400 -0.060 0.000 2.414 87 K HA 0.212 4.536 4.320 0.007 0.000 0.272 87 K C 0.695 177.266 176.600 -0.048 0.000 0.993 87 K CA 0.871 57.114 56.287 -0.073 0.000 0.964 87 K CB 0.263 32.684 32.500 -0.131 0.000 0.925 87 K HN 0.227 nan 8.250 nan 0.000 0.487 88 T N 1.800 116.331 114.554 -0.039 0.000 2.853 88 T HA -0.023 4.331 4.350 0.007 0.000 0.298 88 T C 1.023 175.715 174.700 -0.014 0.000 0.978 88 T CA -0.225 61.862 62.100 -0.021 0.000 1.152 88 T CB 0.723 69.581 68.868 -0.016 0.000 0.914 88 T HN 0.657 nan 8.240 nan 0.000 0.539 89 Q N 2.393 122.190 119.800 -0.004 0.000 2.096 89 Q HA -0.149 4.195 4.340 0.007 0.000 0.208 89 Q C 2.832 178.841 176.000 0.015 0.000 0.993 89 Q CA 2.722 58.530 55.803 0.008 0.000 0.862 89 Q CB -1.078 27.666 28.738 0.010 0.000 0.915 89 Q HN 1.064 nan 8.270 nan 0.000 0.416 90 D N -0.556 119.851 120.400 0.012 0.000 2.311 90 D HA -0.034 4.610 4.640 0.007 0.000 0.212 90 D C 1.614 177.927 176.300 0.022 0.000 0.972 90 D CA 1.443 55.452 54.000 0.016 0.000 0.887 90 D CB -0.274 40.532 40.800 0.010 0.000 0.915 90 D HN 0.509 nan 8.370 nan 0.000 0.497 91 L N -0.991 120.244 121.223 0.021 0.000 2.638 91 L HA 0.273 4.617 4.340 0.007 0.000 0.232 91 L C 2.427 179.336 176.870 0.064 0.000 1.099 91 L CA 0.004 54.865 54.840 0.035 0.000 0.883 91 L CB 0.220 42.290 42.059 0.018 0.000 1.136 91 L HN 0.188 nan 8.230 nan 0.000 0.492 92 I N -0.129 120.471 120.570 0.050 0.000 2.208 92 I HA -0.302 3.872 4.170 0.007 0.000 0.245 92 I C 2.374 178.573 176.117 0.136 0.000 1.097 92 I CA 1.237 62.586 61.300 0.082 0.000 1.363 92 I CB -0.113 37.919 38.000 0.055 0.000 1.051 92 I HN 0.229 nan 8.210 nan 0.000 0.413 93 L N 1.240 122.521 121.223 0.096 0.000 2.017 93 L HA -0.220 4.124 4.340 0.007 0.000 0.208 93 L C 2.677 179.592 176.870 0.074 0.000 1.073 93 L CA 2.647 57.540 54.840 0.089 0.000 0.745 93 L CB -1.443 40.655 42.059 0.065 0.000 0.894 93 L HN 0.381 nan 8.230 nan 0.000 0.432 94 D N -2.595 117.844 120.400 0.066 0.000 2.219 94 D HA -0.286 4.358 4.640 0.007 0.000 0.205 94 D C 2.011 178.333 176.300 0.037 0.000 0.970 94 D CA 1.306 55.330 54.000 0.041 0.000 0.851 94 D CB -0.775 40.048 40.800 0.038 0.000 0.943 94 D HN 0.491 nan 8.370 nan 0.000 0.488 95 Y N 0.139 120.411 120.300 -0.047 0.000 2.153 95 Y HA 0.033 4.588 4.550 0.007 0.000 0.289 95 Y C 2.624 178.439 175.900 -0.141 0.000 1.119 95 Y CA 1.452 59.499 58.100 -0.087 0.000 1.116 95 Y CB -0.300 38.114 38.460 -0.076 0.000 1.004 95 Y HN 0.069 nan 8.280 nan 0.000 0.501 96 V N 1.448 121.369 119.914 0.012 0.000 2.688 96 V HA -0.298 3.827 4.120 0.007 0.000 0.256 96 V C 1.959 177.940 176.094 -0.188 0.000 1.084 96 V CA 2.326 64.555 62.300 -0.119 0.000 1.103 96 V CB -0.856 31.071 31.823 0.172 0.000 0.688 96 V HN 0.570 nan 8.190 nan 0.000 0.480 97 N N -0.216 118.416 118.700 -0.114 0.000 2.216 97 N HA -0.180 4.564 4.740 0.007 0.000 0.183 97 N C 2.015 177.421 175.510 -0.173 0.000 1.017 97 N CA 1.725 54.721 53.050 -0.089 0.000 0.861 97 N CB -0.178 38.286 38.487 -0.038 0.000 0.986 97 N HN 0.541 nan 8.380 nan 0.000 0.428 98 Q N 0.281 119.920 119.800 -0.269 0.000 2.079 98 Q HA 0.024 4.368 4.340 0.007 0.000 0.200 98 Q C 2.204 177.966 176.000 -0.397 0.000 0.974 98 Q CA 1.238 56.860 55.803 -0.302 0.000 0.840 98 Q CB -1.004 27.537 28.738 -0.328 0.000 0.898 98 Q HN 0.646 nan 8.270 nan 0.000 0.430 99 L N 0.183 121.019 121.223 -0.645 0.000 2.187 99 L HA -0.128 4.216 4.340 0.007 0.000 0.213 99 L C 2.895 179.493 176.870 -0.453 0.000 1.100 99 L CA 1.243 55.642 54.840 -0.736 0.000 0.765 99 L CB -0.717 40.498 42.059 -1.408 0.000 0.904 99 L HN 0.473 nan 8.230 nan 0.000 0.437 100 c N 0.268 118.684 118.600 -0.307 0.000 2.422 100 c HA -0.132 4.442 4.570 0.007 0.000 0.286 100 c C 2.783 176.837 174.090 -0.060 0.000 1.412 100 c CA 1.263 57.549 56.329 -0.072 0.000 1.786 100 c CB -2.143 40.360 42.510 -0.012 0.000 1.835 100 c HN 0.735 nan 8.230 nan 0.000 0.533 101 N N -0.073 118.558 118.700 -0.114 0.000 2.325 101 N HA 0.032 4.776 4.740 0.007 0.000 0.182 101 N C 1.468 176.933 175.510 -0.076 0.000 1.088 101 N CA 0.167 53.168 53.050 -0.080 0.000 0.879 101 N CB -0.162 38.271 38.487 -0.089 0.000 0.983 101 N HN 0.426 nan 8.380 nan 0.000 0.471 102 R N 0.700 121.135 120.500 -0.108 0.000 2.633 102 R HA 0.298 4.643 4.340 0.007 0.000 0.348 102 R C -0.434 175.845 176.300 -0.035 0.000 1.100 102 R CA -0.488 55.563 56.100 -0.082 0.000 1.068 102 R CB -0.361 29.862 30.300 -0.128 0.000 1.351 102 R HN 0.281 nan 8.270 nan 0.000 0.575 103 L N 3.759 124.982 121.223 0.000 0.000 2.525 103 L HA 0.051 4.395 4.340 0.007 0.000 0.278 103 L C -1.177 175.707 176.870 0.023 0.000 1.218 103 L CA -0.551 54.315 54.840 0.043 0.000 0.878 103 L CB 0.222 42.316 42.059 0.059 0.000 1.127 103 L HN -0.048 nan 8.230 nan 0.000 0.492 104 P HA -0.076 nan 4.420 nan 0.000 0.330 104 P C -0.439 176.868 177.300 0.011 0.000 1.436 104 P CA -0.216 62.893 63.100 0.014 0.000 0.845 104 P CB -0.112 31.590 31.700 0.002 0.000 2.027 105 E N -0.554 119.718 120.200 0.120 0.000 1.848 105 E HA -0.231 4.123 4.350 0.007 0.000 0.372 105 E C -1.042 175.697 176.600 0.231 0.000 0.564 105 E CA 0.903 57.387 56.400 0.139 0.000 1.368 105 E CB -1.298 28.422 29.700 0.034 0.000 0.394 105 E HN 0.400 nan 8.360 nan 0.000 0.380 106 F N -0.136 119.778 119.950 -0.060 0.000 2.754 106 F HA 0.771 5.302 4.527 0.007 0.000 0.320 106 F C -0.660 175.132 175.800 -0.014 0.000 1.156 106 F CA -1.790 56.182 58.000 -0.046 0.000 0.950 106 F CB 0.840 39.783 39.000 -0.095 0.000 1.388 106 F HN 0.298 nan 8.300 nan 0.000 0.485 107 I N 1.342 121.997 120.570 0.141 0.000 2.378 107 I HA 0.333 4.507 4.170 0.007 0.000 0.291 107 I C -0.802 175.391 176.117 0.127 0.000 0.992 107 I CA -0.559 60.764 61.300 0.038 0.000 1.154 107 I CB 1.760 39.814 38.000 0.090 0.000 1.315 107 I HN 0.578 nan 8.210 nan 0.000 0.448 108 E N 5.013 125.204 120.200 -0.014 0.000 2.174 108 E HA 0.506 4.860 4.350 0.007 0.000 0.282 108 E C -0.455 176.145 176.600 0.001 0.000 0.992 108 E CA -0.712 55.732 56.400 0.073 0.000 0.803 108 E CB 1.746 31.473 29.700 0.045 0.000 1.090 108 E HN 0.675 nan 8.360 nan 0.000 0.396 109 A N 2.886 125.714 122.820 0.012 0.000 2.347 109 A HA 0.403 4.727 4.320 0.007 0.000 0.287 109 A C 0.968 178.466 177.584 -0.144 0.000 1.199 109 A CA 0.130 52.089 52.037 -0.131 0.000 0.851 109 A CB 0.123 18.990 19.000 -0.223 0.000 1.118 109 A HN 0.881 nan 8.150 nan 0.000 0.525 110 T N 0.420 114.875 114.554 -0.165 0.000 3.081 110 T HA 0.522 4.876 4.350 0.007 0.000 0.250 110 T C 0.732 175.323 174.700 -0.181 0.000 1.100 110 T CA 1.622 63.599 62.100 -0.204 0.000 1.038 110 T CB -0.315 68.451 68.868 -0.170 0.000 0.962 110 T HN 1.440 nan 8.240 nan 0.000 0.516 111 K N 1.864 122.174 120.400 -0.151 0.000 2.580 111 K HA 0.602 4.926 4.320 0.007 0.000 0.258 111 K C -1.439 175.066 176.600 -0.158 0.000 0.936 111 K CA -0.320 55.908 56.287 -0.098 0.000 0.852 111 K CB 0.079 32.562 32.500 -0.027 0.000 1.329 111 K HN 0.607 nan 8.250 nan 0.000 0.430 112 E N 2.500 122.625 120.200 -0.125 0.000 3.074 112 E HA 0.307 4.661 4.350 0.007 0.000 0.287 112 E C -2.719 173.921 176.600 0.067 0.000 1.194 112 E CA -1.650 54.635 56.400 -0.191 0.000 0.836 112 E CB 1.716 31.083 29.700 -0.555 0.000 1.468 112 E HN 0.402 nan 8.360 nan 0.000 0.383 113 P HA 0.481 nan 4.420 nan 0.000 0.276 113 P C 0.360 177.800 177.300 0.234 0.000 1.244 113 P CA 0.309 63.503 63.100 0.158 0.000 0.801 113 P CB 1.481 33.239 31.700 0.096 0.000 1.006 114 G N 0.476 109.378 108.800 0.171 0.000 2.402 114 G HA2 -0.105 3.859 3.960 0.007 0.000 0.666 114 G HA3 -0.105 3.859 3.960 0.007 0.000 0.666 114 G C -0.018 174.928 174.900 0.076 0.000 1.402 114 G CA -0.320 44.844 45.100 0.107 0.000 0.920 114 G HN 0.543 nan 8.290 nan 0.000 0.651 115 I N 0.824 121.405 120.570 0.018 0.000 2.761 115 I HA 0.146 4.321 4.170 0.007 0.000 0.261 115 I C 2.733 178.833 176.117 -0.028 0.000 1.198 115 I CA 2.272 63.583 61.300 0.018 0.000 1.482 115 I CB -0.108 37.903 38.000 0.017 0.000 1.100 115 I HN 0.981 nan 8.210 nan 0.000 0.445 116 T N -0.007 114.451 114.554 -0.159 0.000 2.788 116 T HA -0.206 4.148 4.350 0.007 0.000 0.268 116 T C 1.444 175.971 174.700 -0.288 0.000 1.044 116 T CA 1.798 63.729 62.100 -0.280 0.000 1.139 116 T CB -0.722 67.841 68.868 -0.508 0.000 0.867 116 T HN 0.356 nan 8.240 nan 0.000 0.454 117 F N -0.211 119.792 119.950 0.089 0.000 2.776 117 F HA 0.371 4.903 4.527 0.008 0.000 0.300 117 F C 1.978 177.872 175.800 0.158 0.000 1.116 117 F CA -0.440 57.586 58.000 0.044 0.000 1.375 117 F CB 0.121 39.152 39.000 0.051 0.000 1.109 117 F HN 0.100 nan 8.300 nan 0.000 0.585 118 L N -0.524 120.841 121.223 0.236 0.000 2.034 118 L HA -0.102 4.242 4.340 0.007 0.000 0.203 118 L C 2.196 179.169 176.870 0.171 0.000 1.074 118 L CA 0.868 55.820 54.840 0.187 0.000 0.748 118 L CB -0.240 41.888 42.059 0.115 0.000 0.905 118 L HN -0.072 nan 8.230 nan 0.000 0.439 119 V N 0.241 120.232 119.914 0.129 0.000 2.871 119 V HA 0.049 4.173 4.120 0.007 0.000 0.256 119 V C 1.350 177.537 176.094 0.153 0.000 1.082 119 V CA 0.425 62.795 62.300 0.117 0.000 1.105 119 V CB -0.856 31.015 31.823 0.081 0.000 0.713 119 V HN 0.413 nan 8.190 nan 0.000 0.473 120 A N 0.720 123.628 122.820 0.148 0.000 2.622 120 A HA 0.235 4.559 4.320 0.007 0.000 0.235 120 A C 1.115 178.793 177.584 0.155 0.000 1.013 120 A CA 1.267 53.342 52.037 0.062 0.000 0.765 120 A CB -0.214 18.510 19.000 -0.460 0.000 0.921 120 A HN 0.592 nan 8.150 nan 0.000 0.506 121 K N 1.835 122.366 120.400 0.218 0.000 2.618 121 K HA 0.520 4.844 4.320 0.007 0.000 0.207 121 K C -0.232 176.518 176.600 0.250 0.000 1.058 121 K CA 0.598 57.012 56.287 0.212 0.000 1.086 121 K CB -0.436 32.173 32.500 0.182 0.000 0.827 121 K HN 1.356 nan 8.250 nan 0.000 0.481 122 F N -3.227 116.719 119.950 -0.006 0.000 2.726 122 F HA 0.740 5.270 4.527 0.005 0.000 0.324 122 F C -0.294 175.404 175.800 -0.170 0.000 1.140 122 F CA -1.338 56.623 58.000 -0.065 0.000 0.964 122 F CB 1.234 40.188 39.000 -0.076 0.000 1.399 122 F HN -0.188 nan 8.300 nan 0.000 0.491 123 D N -0.624 119.717 120.400 -0.098 0.000 2.482 123 D HA 0.342 4.987 4.640 0.007 0.000 0.251 123 D C 0.619 176.736 176.300 -0.305 0.000 1.073 123 D CA 0.795 54.643 54.000 -0.252 0.000 0.892 123 D CB 1.337 42.096 40.800 -0.068 0.000 1.202 123 D HN 0.815 nan 8.370 nan 0.000 0.496 124 G N -0.030 108.655 108.800 -0.192 0.000 2.870 124 G HA2 0.572 4.536 3.960 0.007 0.000 0.299 124 G HA3 0.572 4.536 3.960 0.007 0.000 0.299 124 G C -1.620 172.976 174.900 -0.505 0.000 1.324 124 G CA -0.341 44.340 45.100 -0.697 0.000 0.808 124 G HN -0.095 nan 8.290 nan 0.000 0.535 125 I N 0.579 120.615 120.570 -0.890 0.000 2.533 125 I HA 0.440 4.614 4.170 0.007 0.000 0.290 125 I C -0.849 175.033 176.117 -0.391 0.000 1.056 125 I CA -0.768 60.229 61.300 -0.504 0.000 1.057 125 I CB 1.507 39.289 38.000 -0.363 0.000 1.240 125 I HN 0.416 nan 8.210 nan 0.000 0.423 126 L N 5.315 126.396 121.223 -0.237 0.000 2.280 126 L HA 0.714 5.058 4.340 0.007 0.000 0.287 126 L C 0.353 177.151 176.870 -0.119 0.000 1.023 126 L CA -0.339 54.394 54.840 -0.178 0.000 0.819 126 L CB 1.370 43.330 42.059 -0.165 0.000 1.212 126 L HN 0.756 nan 8.230 nan 0.000 0.420 127 G N 4.626 113.374 108.800 -0.086 0.000 2.353 127 G HA2 0.386 4.350 3.960 0.007 0.000 0.284 127 G HA3 0.386 4.350 3.960 0.007 0.000 0.284 127 G C 0.091 174.953 174.900 -0.063 0.000 1.172 127 G CA -0.440 44.634 45.100 -0.045 0.000 0.854 127 G HN 0.515 nan 8.290 nan 0.000 0.485 128 L N 2.866 124.062 121.223 -0.046 0.000 2.857 128 L HA 0.291 4.635 4.340 0.007 0.000 0.249 128 L C 1.616 178.576 176.870 0.149 0.000 1.172 128 L CA -0.259 54.544 54.840 -0.061 0.000 0.980 128 L CB -0.080 41.868 42.059 -0.185 0.000 1.299 128 L HN 0.592 nan 8.230 nan 0.000 0.535 129 G N -1.484 107.410 108.800 0.156 0.000 2.535 129 G HA2 0.294 4.258 3.960 0.007 0.000 0.282 129 G HA3 0.294 4.258 3.960 0.007 0.000 0.282 129 G C -0.613 174.324 174.900 0.063 0.000 1.350 129 G CA -0.445 44.807 45.100 0.253 0.000 1.039 129 G HN -0.030 nan 8.290 nan 0.000 0.509 130 F N -0.723 119.281 119.950 0.090 0.000 2.389 130 F HA 0.444 4.975 4.527 0.007 0.000 0.337 130 F C 1.959 177.738 175.800 -0.036 0.000 1.112 130 F CA 0.123 58.177 58.000 0.090 0.000 1.192 130 F CB 1.400 40.414 39.000 0.023 0.000 1.185 130 F HN 0.582 nan 8.300 nan 0.000 0.552 131 K N 1.698 122.193 120.400 0.158 0.000 2.211 131 K HA -0.147 4.177 4.320 0.007 0.000 0.204 131 K C 1.870 178.511 176.600 0.068 0.000 1.047 131 K CA 1.765 58.060 56.287 0.012 0.000 0.935 131 K CB -1.753 30.803 32.500 0.094 0.000 0.728 131 K HN 0.822 nan 8.250 nan 0.000 0.452 132 E N 1.024 121.292 120.200 0.112 0.000 2.097 132 E HA -0.130 4.224 4.350 0.007 0.000 0.196 132 E C 1.800 178.392 176.600 -0.013 0.000 1.000 132 E CA 1.739 58.161 56.400 0.036 0.000 0.804 132 E CB -0.872 28.828 29.700 -0.001 0.000 0.740 132 E HN 1.145 nan 8.360 nan 0.000 0.454 133 I N -1.656 118.880 120.570 -0.057 0.000 3.858 133 I HA 0.345 4.519 4.170 0.007 0.000 0.325 133 I C 0.947 177.037 176.117 -0.045 0.000 1.403 133 I CA 0.017 61.256 61.300 -0.102 0.000 1.169 133 I CB 0.520 38.336 38.000 -0.306 0.000 1.077 133 I HN 0.097 nan 8.210 nan 0.000 0.403 134 S N 1.966 117.654 115.700 -0.021 0.000 2.465 134 S HA 0.562 5.036 4.470 0.007 0.000 0.279 134 S C 0.285 174.888 174.600 0.005 0.000 1.201 134 S CA -0.388 57.806 58.200 -0.010 0.000 1.053 134 S CB 0.773 63.954 63.200 -0.033 0.000 0.953 134 S HN 0.385 nan 8.310 nan 0.000 0.488 135 V N 4.179 124.104 119.914 0.018 0.000 2.673 135 V HA 0.472 4.596 4.120 0.007 0.000 0.303 135 V C 1.595 177.693 176.094 0.008 0.000 1.046 135 V CA 0.468 62.777 62.300 0.015 0.000 1.126 135 V CB -0.657 31.176 31.823 0.017 0.000 0.934 135 V HN 1.696 nan 8.190 nan 0.000 0.487 136 G N 3.177 111.979 108.800 0.003 0.000 2.166 136 G HA2 -0.210 3.754 3.960 0.007 0.000 0.260 136 G HA3 -0.210 3.754 3.960 0.007 0.000 0.260 136 G C 0.710 175.611 174.900 0.003 0.000 0.986 136 G CA 0.531 45.631 45.100 -0.001 0.000 0.683 136 G HN 1.730 nan 8.290 nan 0.000 0.527 137 K N -2.258 118.146 120.400 0.006 0.000 3.020 137 K HA -0.200 4.124 4.320 0.007 0.000 0.266 137 K C 1.065 177.669 176.600 0.006 0.000 1.067 137 K CA 1.458 57.751 56.287 0.010 0.000 0.780 137 K CB -2.062 30.449 32.500 0.019 0.000 1.220 137 K HN 1.991 nan 8.250 nan 0.000 0.483 138 A N 0.181 122.999 122.820 -0.003 0.000 2.498 138 A HA 0.304 4.628 4.320 0.007 0.000 0.239 138 A C 0.615 178.177 177.584 -0.037 0.000 1.068 138 A CA -0.130 51.902 52.037 -0.008 0.000 0.766 138 A CB 0.552 19.552 19.000 0.001 0.000 1.003 138 A HN 0.090 nan 8.150 nan 0.000 0.497 139 V N 5.245 125.144 119.914 -0.025 0.000 2.427 139 V HA 0.175 4.300 4.120 0.007 0.000 0.268 139 V C -1.978 174.044 176.094 -0.121 0.000 1.046 139 V CA -1.096 61.173 62.300 -0.052 0.000 0.970 139 V CB 0.490 32.339 31.823 0.043 0.000 1.001 139 V HN 0.762 nan 8.190 nan 0.000 0.476 140 P HA -0.004 nan 4.420 nan 0.000 0.269 140 P C 1.117 178.330 177.300 -0.145 0.000 1.217 140 P CA -0.023 62.923 63.100 -0.257 0.000 0.783 140 P CB 0.568 31.994 31.700 -0.456 0.000 0.898 141 V N 0.946 120.783 119.914 -0.128 0.000 2.490 141 V HA -0.181 3.943 4.120 0.007 0.000 0.250 141 V C 1.707 177.723 176.094 -0.130 0.000 1.061 141 V CA 1.287 63.501 62.300 -0.144 0.000 1.064 141 V CB -1.601 30.099 31.823 -0.205 0.000 0.670 141 V HN 0.636 nan 8.190 nan 0.000 0.461 142 W N -0.138 121.017 121.300 -0.243 0.000 2.381 142 W HA -0.180 4.485 4.660 0.008 0.000 0.301 142 W C 2.332 178.834 176.519 -0.029 0.000 1.205 142 W CA 1.709 58.934 57.345 -0.201 0.000 1.285 142 W CB -0.385 28.966 29.460 -0.181 0.000 1.133 142 W HN 0.378 nan 8.180 nan 0.000 0.521 143 Y N 1.563 121.673 120.300 -0.316 0.000 2.207 143 Y HA -0.223 4.331 4.550 0.007 0.000 0.287 143 Y C 2.500 178.207 175.900 -0.320 0.000 1.156 143 Y CA 1.558 59.452 58.100 -0.343 0.000 1.182 143 Y CB -1.042 37.350 38.460 -0.114 0.000 0.979 143 Y HN 0.015 nan 8.280 nan 0.000 0.521 144 K N 0.068 120.417 120.400 -0.085 0.000 2.007 144 K HA -0.126 4.199 4.320 0.007 0.000 0.206 144 K C 2.076 178.548 176.600 -0.212 0.000 1.047 144 K CA 1.834 58.049 56.287 -0.120 0.000 0.937 144 K CB -0.625 31.821 32.500 -0.089 0.000 0.718 144 K HN 0.420 nan 8.250 nan 0.000 0.438 145 M N 0.611 120.037 119.600 -0.290 0.000 2.213 145 M HA -0.014 4.470 4.480 0.007 0.000 0.263 145 M C 1.990 178.032 176.300 -0.430 0.000 1.062 145 M CA 1.785 56.892 55.300 -0.321 0.000 1.105 145 M CB -0.802 31.609 32.600 -0.315 0.000 1.385 145 M HN -0.018 nan 8.290 nan 0.000 0.417 146 I N 0.622 120.763 120.570 -0.715 0.000 3.771 146 I HA 0.679 4.853 4.170 0.007 0.000 0.327 146 I C 1.264 177.145 176.117 -0.393 0.000 1.435 146 I CA 0.795 61.648 61.300 -0.745 0.000 1.259 146 I CB -1.761 35.353 38.000 -1.476 0.000 1.292 146 I HN 0.642 nan 8.210 nan 0.000 0.429 147 E N -1.288 118.758 120.200 -0.257 0.000 3.091 147 E HA -0.038 4.316 4.350 0.007 0.000 0.264 147 E C 1.611 178.148 176.600 -0.105 0.000 1.170 147 E CA 0.482 56.795 56.400 -0.145 0.000 1.898 147 E CB -0.440 29.187 29.700 -0.122 0.000 2.460 147 E HN 0.591 nan 8.360 nan 0.000 1.009 148 Q N -0.352 119.381 119.800 -0.111 0.000 2.443 148 Q HA 0.135 4.479 4.340 0.007 0.000 0.213 148 Q C 1.319 177.275 176.000 -0.073 0.000 0.982 148 Q CA 1.315 57.069 55.803 -0.081 0.000 0.894 148 Q CB 0.106 28.794 28.738 -0.085 0.000 0.947 148 Q HN 1.061 nan 8.270 nan 0.000 0.480 149 G N -1.142 107.605 108.800 -0.088 0.000 2.163 149 G HA2 -0.209 3.755 3.960 0.007 0.000 0.213 149 G HA3 -0.209 3.755 3.960 0.007 0.000 0.213 149 G C 0.361 175.226 174.900 -0.060 0.000 0.991 149 G CA 0.088 45.150 45.100 -0.063 0.000 0.653 149 G HN 0.188 nan 8.290 nan 0.000 0.518 150 L N 0.576 121.746 121.223 -0.088 0.000 2.109 150 L HA 0.237 4.581 4.340 0.007 0.000 0.207 150 L C 2.021 178.873 176.870 -0.031 0.000 1.086 150 L CA 1.822 56.622 54.840 -0.066 0.000 0.760 150 L CB -1.031 40.972 42.059 -0.093 0.000 0.910 150 L HN 0.695 nan 8.230 nan 0.000 0.437 151 V N -4.609 115.272 119.914 -0.055 0.000 2.834 151 V HA 0.528 4.652 4.120 0.007 0.000 0.313 151 V C 1.175 177.311 176.094 0.070 0.000 1.060 151 V CA -0.315 62.011 62.300 0.044 0.000 0.989 151 V CB 1.434 33.319 31.823 0.103 0.000 1.041 151 V HN 0.056 nan 8.190 nan 0.000 0.459 152 S N 0.836 116.612 115.700 0.127 0.000 2.309 152 S HA 0.013 4.487 4.470 0.007 0.000 0.206 152 S C 0.636 175.318 174.600 0.137 0.000 1.028 152 S CA 0.923 59.190 58.200 0.111 0.000 0.972 152 S CB -0.290 62.977 63.200 0.110 0.000 0.961 152 S HN 0.966 nan 8.310 nan 0.000 0.449 153 D N 1.990 122.505 120.400 0.192 0.000 2.175 153 D HA 0.310 4.954 4.640 0.007 0.000 0.248 153 D C -2.380 174.145 176.300 0.376 0.000 1.047 153 D CA -1.740 52.391 54.000 0.218 0.000 0.883 153 D CB 1.272 42.180 40.800 0.180 0.000 1.180 153 D HN 0.259 nan 8.370 nan 0.000 0.438 154 P HA 0.057 nan 4.420 nan 0.000 0.225 154 P C -0.337 177.474 177.300 0.852 0.000 1.768 154 P CA 0.057 63.610 63.100 0.755 0.000 0.943 154 P CB 0.363 32.414 31.700 0.585 0.000 1.936 155 V N 2.686 122.980 119.914 0.633 0.000 3.141 155 V HA 0.845 4.969 4.120 0.007 0.000 0.312 155 V C -1.558 174.648 176.094 0.187 0.000 1.157 155 V CA -1.143 61.316 62.300 0.264 0.000 1.041 155 V CB 2.426 34.339 31.823 0.149 0.000 1.071 155 V HN 0.214 nan 8.190 nan 0.000 0.441 156 F N 1.687 121.566 119.950 -0.118 0.000 2.672 156 F HA 0.856 5.386 4.527 0.006 0.000 0.311 156 F C -0.813 174.957 175.800 -0.050 0.000 1.113 156 F CA -0.241 57.650 58.000 -0.181 0.000 0.996 156 F CB 1.149 39.918 39.000 -0.384 0.000 1.286 156 F HN 0.610 nan 8.300 nan 0.000 0.441 157 S N 1.497 117.265 115.700 0.113 0.000 2.599 157 S HA 0.863 5.337 4.470 0.007 0.000 0.287 157 S C -1.745 172.938 174.600 0.138 0.000 1.105 157 S CA -0.677 57.594 58.200 0.118 0.000 0.899 157 S CB 2.153 65.400 63.200 0.079 0.000 1.100 157 S HN 0.566 nan 8.310 nan 0.000 0.482 158 F N 0.982 120.838 119.950 -0.156 0.000 2.495 158 F HA 0.628 5.158 4.527 0.005 0.000 0.327 158 F C -0.825 174.907 175.800 -0.114 0.000 1.103 158 F CA -0.958 56.992 58.000 -0.082 0.000 0.949 158 F CB 1.806 40.809 39.000 0.005 0.000 1.142 158 F HN 0.830 nan 8.300 nan 0.000 0.457 159 W N 6.741 127.995 121.300 -0.077 0.000 2.485 159 W HA 0.563 5.230 4.660 0.012 0.000 0.297 159 W C -1.598 174.857 176.519 -0.107 0.000 0.999 159 W CA -1.136 56.163 57.345 -0.077 0.000 1.512 159 W CB 0.708 30.088 29.460 -0.133 0.000 1.322 159 W HN 0.385 nan 8.180 nan 0.000 0.419 160 L N 5.707 126.780 121.223 -0.250 0.000 2.990 160 L HA 0.240 4.584 4.340 0.007 0.000 0.231 160 L C 0.599 177.120 176.870 -0.582 0.000 1.341 160 L CA 0.069 54.696 54.840 -0.354 0.000 1.208 160 L CB -0.619 41.370 42.059 -0.115 0.000 1.571 160 L HN 0.422 nan 8.230 nan 0.000 0.453 161 N N 0.723 118.721 118.700 -1.170 0.000 2.604 161 N HA 0.125 4.869 4.740 0.007 0.000 0.284 161 N C 0.171 174.686 175.510 -1.659 0.000 1.716 161 N CA -0.160 52.219 53.050 -1.118 0.000 0.859 161 N CB 0.472 38.532 38.487 -0.713 0.000 1.403 161 N HN 0.209 nan 8.380 nan 0.000 0.501 162 R N 1.403 121.007 120.500 -1.493 0.000 2.893 162 R HA 0.261 4.605 4.340 0.007 0.000 0.243 162 R C -0.440 175.618 176.300 -0.404 0.000 1.481 162 R CA -0.350 55.119 56.100 -1.052 0.000 1.250 162 R CB -1.642 28.263 30.300 -0.659 0.000 1.213 162 R HN 0.509 nan 8.270 nan 0.000 0.609 163 H N -0.791 118.159 119.070 -0.200 0.000 2.722 163 H HA 0.750 5.309 4.556 0.005 0.000 0.328 163 H C 0.464 175.774 175.328 -0.029 0.000 1.067 163 H CA -0.715 55.275 56.048 -0.096 0.000 1.447 163 H CB 0.463 30.190 29.762 -0.058 0.000 1.469 163 H HN 0.693 nan 8.280 nan 0.000 0.544 170 G N -1.446 107.174 108.800 -0.300 0.000 2.694 170 G HA2 0.730 4.694 3.960 0.007 0.000 0.246 170 G HA3 0.730 4.694 3.960 0.007 0.000 0.246 170 G C -1.432 173.363 174.900 -0.175 0.000 1.205 170 G CA 0.671 45.534 45.100 -0.396 0.000 0.891 170 G HN 1.180 nan 8.290 nan 0.000 0.515 171 E N -0.862 119.272 120.200 -0.111 0.000 2.935 171 E HA 0.313 4.667 4.350 0.007 0.000 0.321 171 E C -1.705 174.791 176.600 -0.174 0.000 1.070 171 E CA -0.627 55.728 56.400 -0.075 0.000 0.882 171 E CB 1.320 31.063 29.700 0.072 0.000 1.224 171 E HN 0.491 nan 8.360 nan 0.000 0.445 172 I N 4.306 124.645 120.570 -0.385 0.000 2.676 172 I HA 0.542 4.717 4.170 0.007 0.000 0.309 172 I C -0.026 175.778 176.117 -0.521 0.000 0.990 172 I CA -0.969 59.893 61.300 -0.730 0.000 1.168 172 I CB 1.429 38.730 38.000 -1.165 0.000 1.343 172 I HN 0.446 nan 8.210 nan 0.000 0.482 173 I N 4.068 124.323 120.570 -0.526 0.000 2.534 173 I HA 0.297 4.471 4.170 0.007 0.000 0.286 173 I C -1.179 174.757 176.117 -0.303 0.000 1.094 173 I CA -0.298 60.837 61.300 -0.276 0.000 1.055 173 I CB 1.687 39.680 38.000 -0.012 0.000 1.225 173 I HN 0.323 nan 8.210 nan 0.000 0.435 174 F N 3.553 123.562 119.950 0.097 0.000 2.408 174 F HA 0.511 5.043 4.527 0.007 0.000 0.344 174 F C 1.315 177.300 175.800 0.309 0.000 1.112 174 F CA -0.100 58.032 58.000 0.219 0.000 1.096 174 F CB 1.710 40.854 39.000 0.240 0.000 1.129 174 F HN 0.712 nan 8.300 nan 0.000 0.486 175 G N 1.787 110.953 108.800 0.609 0.000 2.149 175 G HA2 0.173 4.137 3.960 0.007 0.000 0.235 175 G HA3 0.173 4.137 3.960 0.007 0.000 0.235 175 G C 0.090 175.157 174.900 0.278 0.000 1.018 175 G CA -0.156 45.229 45.100 0.475 0.000 0.728 175 G HN 1.465 nan 8.290 nan 0.000 0.508 176 G N -1.112 107.824 108.800 0.226 0.000 2.323 176 G HA2 0.786 4.750 3.960 0.007 0.000 0.291 176 G HA3 0.786 4.750 3.960 0.007 0.000 0.291 176 G C -0.780 174.203 174.900 0.138 0.000 1.278 176 G CA 0.124 45.315 45.100 0.151 0.000 0.860 176 G HN 1.849 nan 8.290 nan 0.000 0.504 177 M N -0.667 119.012 119.600 0.131 0.000 2.605 177 M HA 0.622 5.107 4.480 0.007 0.000 0.281 177 M C -2.683 173.672 176.300 0.092 0.000 1.166 177 M CA -0.865 54.556 55.300 0.202 0.000 0.875 177 M CB 2.452 35.234 32.600 0.303 0.000 1.732 177 M HN 0.497 nan 8.290 nan 0.000 0.504 178 D N 3.584 123.980 120.400 -0.008 0.000 2.280 178 D HA 0.447 5.092 4.640 0.007 0.000 0.236 178 D C -1.963 173.959 176.300 -0.631 0.000 1.082 178 D CA -1.630 52.146 54.000 -0.374 0.000 0.834 178 D CB 2.165 42.474 40.800 -0.817 0.000 1.100 178 D HN 0.447 nan 8.370 nan 0.000 0.486 179 P HA -0.021 nan 4.420 nan 0.000 0.239 179 P C 0.421 177.134 177.300 -0.978 0.000 1.184 179 P CA 0.449 62.976 63.100 -0.954 0.000 0.760 179 P CB 0.354 31.828 31.700 -0.376 0.000 0.884 180 K N -1.169 118.722 120.400 -0.849 0.000 2.374 180 K HA 0.066 4.390 4.320 0.007 0.000 0.196 180 K C 1.091 177.272 176.600 -0.699 0.000 1.023 180 K CA 0.168 56.064 56.287 -0.653 0.000 1.103 180 K CB -0.062 32.137 32.500 -0.502 0.000 0.848 180 K HN 0.450 nan 8.250 nan 0.000 0.528 181 H N -0.741 117.779 119.070 -0.918 0.000 2.551 181 H HA 0.048 4.609 4.556 0.008 0.000 0.271 181 H C -0.587 174.383 175.328 -0.597 0.000 0.984 181 H CA -0.291 55.090 56.048 -1.112 0.000 1.164 181 H CB 0.326 29.430 29.762 -1.096 0.000 1.437 181 H HN 0.112 nan 8.280 nan 0.000 0.550 182 Y N -3.133 116.965 120.300 -0.336 0.000 2.597 182 Y HA 0.526 5.080 4.550 0.006 0.000 0.340 182 Y C -1.437 174.377 175.900 -0.144 0.000 1.097 182 Y CA -1.668 56.301 58.100 -0.218 0.000 1.037 182 Y CB 0.975 39.225 38.460 -0.350 0.000 1.305 182 Y HN -0.349 nan 8.280 nan 0.000 0.463 183 V N 3.294 123.295 119.914 0.146 0.000 2.350 183 V HA 0.724 4.849 4.120 0.007 0.000 0.276 183 V C 0.676 176.841 176.094 0.118 0.000 1.028 183 V CA 0.400 62.752 62.300 0.087 0.000 0.860 183 V CB 0.178 32.033 31.823 0.054 0.000 0.990 183 V HN 1.431 nan 8.190 nan 0.000 0.453 184 G N 5.471 114.344 108.800 0.121 0.000 2.681 184 G HA2 -0.133 3.832 3.960 0.007 0.000 0.220 184 G HA3 -0.133 3.832 3.960 0.007 0.000 0.220 184 G C -0.289 174.682 174.900 0.118 0.000 1.353 184 G CA 0.077 45.235 45.100 0.097 0.000 0.872 184 G HN 1.060 nan 8.290 nan 0.000 0.557 185 E N -0.489 119.742 120.200 0.052 0.000 2.351 185 E HA 0.677 5.031 4.350 0.007 0.000 0.255 185 E C 0.127 176.659 176.600 -0.113 0.000 1.188 185 E CA -0.719 55.703 56.400 0.036 0.000 0.940 185 E CB 0.545 30.280 29.700 0.058 0.000 1.094 185 E HN 0.646 nan 8.360 nan 0.000 0.474 186 H N -0.316 118.580 119.070 -0.289 0.000 2.457 186 H HA 0.261 4.822 4.556 0.007 0.000 0.335 186 H C -0.616 174.405 175.328 -0.512 0.000 1.115 186 H CA -0.906 54.834 56.048 -0.515 0.000 1.219 186 H CB 1.785 30.941 29.762 -1.009 0.000 1.471 186 H HN 0.478 nan 8.280 nan 0.000 0.491 187 T N 4.508 118.949 114.554 -0.187 0.000 2.727 187 T HA 0.172 4.526 4.350 0.007 0.000 0.298 187 T C -0.400 174.223 174.700 -0.127 0.000 0.942 187 T CA -0.401 61.681 62.100 -0.029 0.000 0.997 187 T CB -0.438 68.573 68.868 0.239 0.000 0.917 187 T HN 0.282 nan 8.240 nan 0.000 0.487 188 Y N 2.010 122.348 120.300 0.063 0.000 2.328 188 Y HA 0.548 5.102 4.550 0.007 0.000 0.337 188 Y C 0.240 176.146 175.900 0.011 0.000 1.008 188 Y CA -0.931 57.167 58.100 -0.003 0.000 1.129 188 Y CB 1.221 39.671 38.460 -0.017 0.000 1.185 188 Y HN 0.361 nan 8.280 nan 0.000 0.476 189 V N 6.648 126.642 119.914 0.134 0.000 2.588 189 V HA 0.610 4.734 4.120 0.007 0.000 0.304 189 V C -2.417 173.756 176.094 0.132 0.000 1.042 189 V CA -2.791 59.577 62.300 0.113 0.000 0.877 189 V CB 2.104 33.971 31.823 0.073 0.000 0.996 189 V HN 0.591 nan 8.190 nan 0.000 0.425 190 P HA 0.137 nan 4.420 nan 0.000 0.272 190 P C -0.451 176.966 177.300 0.194 0.000 1.240 190 P CA 0.036 63.219 63.100 0.139 0.000 0.791 190 P CB 1.013 32.769 31.700 0.092 0.000 0.978 191 V N 2.123 122.136 119.914 0.165 0.000 2.488 191 V HA 0.040 4.165 4.120 0.007 0.000 0.277 191 V C 2.023 178.163 176.094 0.077 0.000 1.046 191 V CA 0.677 63.077 62.300 0.166 0.000 0.986 191 V CB 0.217 32.091 31.823 0.086 0.000 0.989 191 V HN 0.784 nan 8.190 nan 0.000 0.475 192 T N 1.651 116.266 114.554 0.100 0.000 2.976 192 T HA 0.088 4.442 4.350 0.007 0.000 0.257 192 T C 0.629 175.327 174.700 -0.002 0.000 1.051 192 T CA 0.402 62.533 62.100 0.051 0.000 1.141 192 T CB 0.158 69.070 68.868 0.073 0.000 0.881 192 T HN 0.570 nan 8.240 nan 0.000 0.461 193 Q N 0.923 120.718 119.800 -0.008 0.000 2.320 193 Q HA 0.332 4.676 4.340 0.007 0.000 0.268 193 Q C -1.132 174.770 176.000 -0.164 0.000 1.023 193 Q CA -0.500 55.276 55.803 -0.045 0.000 0.744 193 Q CB 2.118 30.878 28.738 0.036 0.000 1.246 193 Q HN 0.220 nan 8.270 nan 0.000 0.462 194 K N 1.948 122.144 120.400 -0.340 0.000 2.167 194 K HA 0.222 4.546 4.320 0.007 0.000 0.275 194 K C 0.080 176.363 176.600 -0.527 0.000 1.103 194 K CA 0.451 56.270 56.287 -0.780 0.000 0.963 194 K CB -0.123 31.937 32.500 -0.734 0.000 1.243 194 K HN 0.912 nan 8.250 nan 0.000 0.407 195 G N 3.487 112.057 108.800 -0.383 0.000 4.264 195 G HA2 -0.026 3.939 3.960 0.007 0.000 0.204 195 G HA3 -0.026 3.939 3.960 0.007 0.000 0.204 195 G C -0.847 174.035 174.900 -0.030 0.000 1.003 195 G CA -0.295 44.721 45.100 -0.139 0.000 0.998 195 G HN 0.449 nan 8.290 nan 0.000 0.361 196 Y N -0.785 119.618 120.300 0.171 0.000 2.528 196 Y HA 0.585 5.139 4.550 0.007 0.000 0.335 196 Y C -0.595 175.529 175.900 0.374 0.000 1.093 196 Y CA -0.958 57.315 58.100 0.287 0.000 1.134 196 Y CB 1.497 40.074 38.460 0.196 0.000 1.253 196 Y HN 0.131 nan 8.280 nan 0.000 0.478 197 W N 3.369 125.017 121.300 0.580 0.000 1.664 197 W HA 0.260 4.924 4.660 0.008 0.000 0.428 197 W C -0.345 176.453 176.519 0.465 0.000 0.726 197 W CA -0.282 57.398 57.345 0.558 0.000 1.774 197 W CB -0.070 29.670 29.460 0.466 0.000 1.801 197 W HN 0.336 nan 8.180 nan 0.000 0.243 198 Q N 1.743 121.847 119.800 0.507 0.000 2.309 198 Q HA 0.720 5.064 4.340 0.007 0.000 0.264 198 Q C -0.791 175.393 176.000 0.307 0.000 1.008 198 Q CA -0.899 55.083 55.803 0.298 0.000 0.853 198 Q CB 1.636 30.454 28.738 0.132 0.000 1.314 198 Q HN 0.228 nan 8.270 nan 0.000 0.448 199 F N -1.259 118.791 119.950 0.166 0.000 2.611 199 F HA 0.590 5.121 4.527 0.006 0.000 0.324 199 F C -0.847 175.009 175.800 0.093 0.000 1.061 199 F CA -1.393 56.687 58.000 0.132 0.000 0.954 199 F CB 1.303 40.398 39.000 0.158 0.000 1.301 199 F HN 0.335 nan 8.300 nan 0.000 0.482 200 D N 3.198 123.739 120.400 0.235 0.000 2.339 200 D HA 0.205 4.849 4.640 0.007 0.000 0.241 200 D C -0.314 176.106 176.300 0.200 0.000 1.183 200 D CA 0.206 54.276 54.000 0.116 0.000 0.859 200 D CB 1.429 42.292 40.800 0.105 0.000 1.067 200 D HN 0.687 nan 8.370 nan 0.000 0.484 201 M N 1.732 121.371 119.600 0.065 0.000 2.531 201 M HA 0.543 5.027 4.480 0.007 0.000 0.262 201 M C 0.547 176.907 176.300 0.099 0.000 1.168 201 M CA -0.280 55.095 55.300 0.126 0.000 0.926 201 M CB 1.523 34.104 32.600 -0.032 0.000 1.445 201 M HN 0.364 nan 8.290 nan 0.000 0.531 202 G N -0.295 108.564 108.800 0.099 0.000 3.414 202 G HA2 0.221 4.185 3.960 0.007 0.000 0.196 202 G HA3 0.221 4.185 3.960 0.007 0.000 0.196 202 G C -1.363 173.580 174.900 0.072 0.000 1.486 202 G CA -0.172 44.977 45.100 0.082 0.000 0.811 202 G HN 0.630 nan 8.290 nan 0.000 0.704 203 D N -1.123 119.307 120.400 0.050 0.000 2.340 203 D HA 0.528 5.173 4.640 0.007 0.000 0.251 203 D C -0.528 175.740 176.300 -0.053 0.000 1.080 203 D CA -0.161 53.855 54.000 0.026 0.000 0.971 203 D CB 1.794 42.604 40.800 0.017 0.000 1.137 203 D HN 0.075 nan 8.370 nan 0.000 0.475 204 V N 2.729 122.579 119.914 -0.107 0.000 2.531 204 V HA 0.383 4.507 4.120 0.007 0.000 0.301 204 V C -0.669 175.299 176.094 -0.209 0.000 1.034 204 V CA -0.845 61.259 62.300 -0.327 0.000 0.865 204 V CB 1.453 33.011 31.823 -0.442 0.000 0.995 204 V HN 0.404 nan 8.190 nan 0.000 0.424 205 L N 5.239 126.323 121.223 -0.231 0.000 2.342 205 L HA 0.725 5.069 4.340 0.007 0.000 0.271 205 L C -0.279 176.498 176.870 -0.156 0.000 1.008 205 L CA -0.762 53.998 54.840 -0.134 0.000 0.818 205 L CB 1.804 43.816 42.059 -0.079 0.000 1.296 205 L HN 0.536 nan 8.230 nan 0.000 0.427 206 V N -0.010 119.840 119.914 -0.106 0.000 2.380 206 V HA 0.751 4.875 4.120 0.007 0.000 0.286 206 V C 0.546 176.620 176.094 -0.034 0.000 1.015 206 V CA 0.486 62.729 62.300 -0.094 0.000 0.834 206 V CB 0.951 32.693 31.823 -0.135 0.000 1.009 206 V HN 1.072 nan 8.190 nan 0.000 0.428 207 G N 3.827 112.627 108.800 -0.001 0.000 2.160 207 G HA2 0.116 4.081 3.960 0.007 0.000 0.244 207 G HA3 0.116 4.081 3.960 0.007 0.000 0.244 207 G C 1.543 176.446 174.900 0.004 0.000 1.022 207 G CA 0.896 46.007 45.100 0.018 0.000 0.741 207 G HN 2.618 nan 8.290 nan 0.000 0.508 208 G N -1.205 107.592 108.800 -0.005 0.000 2.383 208 G HA2 -0.239 3.725 3.960 0.007 0.000 0.229 208 G HA3 -0.239 3.725 3.960 0.007 0.000 0.229 208 G C 0.558 175.447 174.900 -0.018 0.000 1.089 208 G CA 0.889 45.983 45.100 -0.009 0.000 0.640 208 G HN 1.088 nan 8.290 nan 0.000 0.510 209 K N 1.688 122.076 120.400 -0.021 0.000 2.298 209 K HA 0.587 4.911 4.320 0.007 0.000 0.280 209 K C 0.628 177.212 176.600 -0.026 0.000 1.032 209 K CA 0.089 56.362 56.287 -0.023 0.000 0.958 209 K CB 1.472 33.956 32.500 -0.026 0.000 0.978 209 K HN 0.329 nan 8.250 nan 0.000 0.472 210 S N 0.517 116.207 115.700 -0.016 0.000 2.608 210 S HA 0.101 4.575 4.470 0.007 0.000 0.261 210 S C 1.046 175.655 174.600 0.016 0.000 1.314 210 S CA 0.156 58.352 58.200 -0.007 0.000 0.992 210 S CB 0.394 63.597 63.200 0.005 0.000 0.935 210 S HN 0.670 nan 8.310 nan 0.000 0.564 211 T N -0.884 113.695 114.554 0.041 0.000 3.010 211 T HA 0.418 4.772 4.350 0.007 0.000 0.257 211 T C 1.571 176.362 174.700 0.153 0.000 1.020 211 T CA 0.707 62.867 62.100 0.099 0.000 0.938 211 T CB -0.237 68.689 68.868 0.097 0.000 1.049 211 T HN 1.427 nan 8.240 nan 0.000 0.522 212 G N 1.515 110.381 108.800 0.109 0.000 3.163 212 G HA2 -0.461 3.504 3.960 0.007 0.000 0.227 212 G HA3 -0.461 3.504 3.960 0.007 0.000 0.227 212 G C 0.691 175.663 174.900 0.120 0.000 1.300 212 G CA 0.609 45.767 45.100 0.097 0.000 0.867 212 G HN 0.493 nan 8.290 nan 0.000 0.533 213 F N 1.347 121.321 119.950 0.040 0.000 2.085 213 F HA -0.208 4.324 4.527 0.008 0.000 0.299 213 F C 2.721 178.547 175.800 0.043 0.000 1.096 213 F CA 2.757 60.774 58.000 0.029 0.000 1.227 213 F CB -0.235 38.782 39.000 0.028 0.000 0.983 213 F HN 0.343 nan 8.300 nan 0.000 0.482 214 c N -0.130 118.686 118.600 0.359 0.000 2.697 214 c HA 0.355 4.929 4.570 0.007 0.000 0.267 214 c C 2.783 176.948 174.090 0.125 0.000 1.278 214 c CA 0.212 56.701 56.329 0.267 0.000 1.708 214 c CB -1.735 40.964 42.510 0.315 0.000 1.860 214 c HN 0.587 nan 8.230 nan 0.000 0.589 215 A N 1.012 123.882 122.820 0.082 0.000 1.978 215 A HA -0.011 4.313 4.320 0.007 0.000 0.220 215 A C 2.153 179.754 177.584 0.028 0.000 1.170 215 A CA 1.976 54.038 52.037 0.043 0.000 0.636 215 A CB -0.748 18.268 19.000 0.027 0.000 0.810 215 A HN 0.568 nan 8.150 nan 0.000 0.448 216 G N -1.178 107.628 108.800 0.010 0.000 3.262 216 G HA2 0.482 4.446 3.960 0.007 0.000 0.228 216 G HA3 0.482 4.446 3.960 0.007 0.000 0.228 216 G C 0.707 175.614 174.900 0.013 0.000 1.197 216 G CA 0.561 45.658 45.100 -0.005 0.000 0.819 216 G HN 1.605 nan 8.290 nan 0.000 0.531 217 G N -1.767 107.059 108.800 0.044 0.000 2.697 217 G HA2 0.095 4.059 3.960 0.007 0.000 0.686 217 G HA3 0.095 4.059 3.960 0.007 0.000 0.686 217 G C -0.756 174.198 174.900 0.091 0.000 1.179 217 G CA -0.502 44.634 45.100 0.060 0.000 0.765 217 G HN 0.756 nan 8.290 nan 0.000 0.649 218 c N 1.119 119.780 118.600 0.102 0.000 2.985 218 c HA 0.871 5.445 4.570 0.007 0.000 0.332 218 c C 0.781 174.908 174.090 0.061 0.000 1.164 218 c CA 0.252 56.668 56.329 0.145 0.000 1.347 218 c CB 1.156 43.842 42.510 0.293 0.000 1.764 218 c HN 2.056 nan 8.230 nan 0.000 0.489 219 A N 1.955 124.794 122.820 0.031 0.000 2.287 219 A HA 0.925 5.250 4.320 0.007 0.000 0.273 219 A C -0.065 177.428 177.584 -0.152 0.000 1.091 219 A CA 0.242 52.228 52.037 -0.086 0.000 0.817 219 A CB 0.550 19.512 19.000 -0.063 0.000 1.069 219 A HN 1.837 nan 8.150 nan 0.000 0.492 220 A N 0.134 122.701 122.820 -0.421 0.000 2.572 220 A HA 0.717 5.041 4.320 0.007 0.000 0.295 220 A C -1.108 176.229 177.584 -0.413 0.000 1.072 220 A CA -0.342 51.403 52.037 -0.485 0.000 0.691 220 A CB 0.991 19.459 19.000 -0.887 0.000 1.291 220 A HN 0.750 nan 8.150 nan 0.000 0.404 221 I N 1.291 121.788 120.570 -0.122 0.000 2.466 221 I HA 0.530 4.704 4.170 0.007 0.000 0.289 221 I C 0.412 176.653 176.117 0.206 0.000 1.026 221 I CA -0.493 60.870 61.300 0.104 0.000 1.078 221 I CB 2.022 40.071 38.000 0.081 0.000 1.249 221 I HN 0.799 nan 8.210 nan 0.000 0.429 222 A N 4.830 127.899 122.820 0.416 0.000 2.310 222 A HA 0.396 4.720 4.320 0.007 0.000 0.300 222 A C -0.711 177.049 177.584 0.294 0.000 1.269 222 A CA -0.158 52.114 52.037 0.392 0.000 0.909 222 A CB 0.075 19.359 19.000 0.473 0.000 1.144 222 A HN 0.616 nan 8.150 nan 0.000 0.540 223 D N 2.188 122.679 120.400 0.151 0.000 2.481 223 D HA 0.344 4.988 4.640 0.007 0.000 0.246 223 D C 0.816 177.096 176.300 -0.032 0.000 1.109 223 D CA -0.123 53.908 54.000 0.051 0.000 0.845 223 D CB 1.493 42.339 40.800 0.077 0.000 1.160 223 D HN 0.322 nan 8.370 nan 0.000 0.534 224 S N 1.336 116.931 115.700 -0.177 0.000 2.593 224 S HA 0.152 4.626 4.470 0.007 0.000 0.217 224 S C 1.517 176.063 174.600 -0.089 0.000 0.966 224 S CA -0.213 57.873 58.200 -0.189 0.000 0.914 224 S CB 0.506 63.404 63.200 -0.503 0.000 0.776 224 S HN 0.449 nan 8.310 nan 0.000 0.523 225 G N 0.840 109.593 108.800 -0.078 0.000 3.591 225 G HA2 0.450 4.414 3.960 0.007 0.000 0.282 225 G HA3 0.450 4.414 3.960 0.007 0.000 0.282 225 G C -0.139 174.726 174.900 -0.057 0.000 1.238 225 G CA -0.110 44.941 45.100 -0.080 0.000 0.993 225 G HN 0.408 nan 8.290 nan 0.000 0.542 226 T N -1.783 112.749 114.554 -0.036 0.000 2.827 226 T HA 0.434 4.788 4.350 0.007 0.000 0.328 226 T C 0.915 175.613 174.700 -0.003 0.000 1.598 226 T CA 0.348 62.440 62.100 -0.014 0.000 1.043 226 T CB 1.158 70.032 68.868 0.009 0.000 1.447 226 T HN 0.208 nan 8.240 nan 0.000 0.491 227 S N 2.067 117.768 115.700 0.002 0.000 2.738 227 S HA 0.390 4.864 4.470 0.007 0.000 0.216 227 S C 0.566 175.173 174.600 0.011 0.000 0.968 227 S CA -0.188 58.014 58.200 0.004 0.000 0.879 227 S CB -0.588 62.609 63.200 -0.004 0.000 0.837 227 S HN 0.514 nan 8.310 nan 0.000 0.622 228 L N 2.970 124.198 121.223 0.009 0.000 2.573 228 L HA 0.157 4.501 4.340 0.007 0.000 0.290 228 L C -0.114 176.782 176.870 0.043 0.000 1.247 228 L CA 0.500 55.343 54.840 0.005 0.000 0.876 228 L CB -0.360 41.716 42.059 0.028 0.000 1.123 228 L HN 0.411 nan 8.230 nan 0.000 0.505 229 L N 4.079 125.326 121.223 0.040 0.000 2.313 229 L HA 0.387 4.731 4.340 0.007 0.000 0.282 229 L C 0.387 177.471 176.870 0.358 0.000 1.092 229 L CA -0.300 54.689 54.840 0.249 0.000 0.831 229 L CB 0.448 42.692 42.059 0.308 0.000 1.159 229 L HN 0.748 nan 8.230 nan 0.000 0.442 230 A N 3.395 126.362 122.820 0.245 0.000 2.256 230 A HA 0.770 5.094 4.320 0.007 0.000 0.317 230 A C 0.227 177.604 177.584 -0.345 0.000 1.318 230 A CA -0.151 51.886 52.037 -0.000 0.000 0.894 230 A CB 0.909 19.893 19.000 -0.026 0.000 1.165 230 A HN 0.801 nan 8.150 nan 0.000 0.525 231 G N 1.737 110.022 108.800 -0.859 0.000 2.949 231 G HA2 0.723 4.687 3.960 0.007 0.000 0.285 231 G HA3 0.723 4.687 3.960 0.007 0.000 0.285 231 G C -3.337 170.966 174.900 -0.995 0.000 1.395 231 G CA -1.825 42.231 45.100 -1.739 0.000 0.901 231 G HN 0.403 nan 8.290 nan 0.000 0.519 232 P HA 0.111 nan 4.420 nan 0.000 0.266 232 P C 0.887 177.869 177.300 -0.530 0.000 1.193 232 P CA 0.274 62.955 63.100 -0.697 0.000 0.770 232 P CB 0.641 31.751 31.700 -0.983 0.000 0.836 233 T N 1.371 115.685 114.554 -0.401 0.000 2.867 233 T HA -0.133 4.221 4.350 0.007 0.000 0.268 233 T C 1.764 176.363 174.700 -0.169 0.000 1.057 233 T CA 1.639 63.598 62.100 -0.235 0.000 1.136 233 T CB -0.507 68.259 68.868 -0.170 0.000 0.874 233 T HN 0.426 nan 8.240 nan 0.000 0.466 234 A N 1.595 124.210 122.820 -0.342 0.000 1.865 234 A HA -0.074 4.250 4.320 0.007 0.000 0.217 234 A C 2.251 179.903 177.584 0.113 0.000 1.191 234 A CA 1.417 53.318 52.037 -0.226 0.000 0.623 234 A CB -0.793 17.944 19.000 -0.439 0.000 0.826 234 A HN 0.522 nan 8.150 nan 0.000 0.444 235 I N -0.029 120.471 120.570 -0.117 0.000 2.163 235 I HA -0.209 3.965 4.170 0.007 0.000 0.240 235 I C 2.189 178.290 176.117 -0.027 0.000 1.081 235 I CA 0.877 62.175 61.300 -0.003 0.000 1.353 235 I CB -0.393 37.618 38.000 0.018 0.000 1.054 235 I HN 0.234 nan 8.210 nan 0.000 0.407 236 I N 0.955 121.460 120.570 -0.108 0.000 2.264 236 I HA -0.255 3.919 4.170 0.007 0.000 0.248 236 I C 2.556 178.642 176.117 -0.052 0.000 1.111 236 I CA 1.869 63.098 61.300 -0.119 0.000 1.382 236 I CB -1.821 36.112 38.000 -0.112 0.000 1.060 236 I HN 0.292 nan 8.210 nan 0.000 0.418 237 T N 0.413 114.998 114.554 0.052 0.000 2.915 237 T HA -0.120 4.234 4.350 0.007 0.000 0.269 237 T C 1.723 176.390 174.700 -0.054 0.000 1.071 237 T CA 0.977 63.114 62.100 0.061 0.000 1.132 237 T CB -0.138 68.899 68.868 0.281 0.000 0.878 237 T HN 0.456 nan 8.240 nan 0.000 0.479 238 E N 0.612 120.819 120.200 0.012 0.000 2.112 238 E HA 0.048 4.402 4.350 0.007 0.000 0.190 238 E C 2.121 178.678 176.600 -0.072 0.000 0.979 238 E CA 0.611 56.988 56.400 -0.037 0.000 0.814 238 E CB -0.171 29.577 29.700 0.079 0.000 0.762 238 E HN 0.482 nan 8.360 nan 0.000 0.460 239 I N 1.874 122.369 120.570 -0.124 0.000 2.315 239 I HA -0.241 3.933 4.170 0.007 0.000 0.248 239 I C 1.940 177.978 176.117 -0.133 0.000 1.117 239 I CA 0.677 61.850 61.300 -0.212 0.000 1.404 239 I CB -0.203 37.521 38.000 -0.460 0.000 1.071 239 I HN 0.052 nan 8.210 nan 0.000 0.419 240 N N 0.517 119.160 118.700 -0.094 0.000 2.188 240 N HA -0.204 4.540 4.740 0.007 0.000 0.184 240 N C 1.774 177.256 175.510 -0.048 0.000 1.018 240 N CA 1.096 54.120 53.050 -0.043 0.000 0.858 240 N CB -0.275 38.193 38.487 -0.033 0.000 0.989 240 N HN 0.314 nan 8.380 nan 0.000 0.426 241 E N 1.644 121.791 120.200 -0.088 0.000 2.012 241 E HA -0.106 4.248 4.350 0.007 0.000 0.197 241 E C 1.510 178.091 176.600 -0.032 0.000 1.007 241 E CA 1.597 57.942 56.400 -0.092 0.000 0.816 241 E CB -0.110 29.495 29.700 -0.158 0.000 0.762 241 E HN 0.220 nan 8.360 nan 0.000 0.451 242 K N -0.677 119.713 120.400 -0.016 0.000 2.209 242 K HA -0.058 4.266 4.320 0.007 0.000 0.204 242 K C 1.966 178.587 176.600 0.036 0.000 1.048 242 K CA 1.144 57.439 56.287 0.013 0.000 0.940 242 K CB -0.071 32.432 32.500 0.004 0.000 0.729 242 K HN 0.180 nan 8.250 nan 0.000 0.451 243 I N -0.849 119.744 120.570 0.037 0.000 3.228 243 I HA 0.060 4.234 4.170 0.007 0.000 0.279 243 I C 0.976 177.149 176.117 0.093 0.000 1.221 243 I CA 0.475 61.838 61.300 0.106 0.000 1.458 243 I CB 0.715 38.801 38.000 0.143 0.000 1.105 243 I HN 0.325 nan 8.210 nan 0.000 0.445 244 G N 1.148 109.977 108.800 0.049 0.000 2.142 244 G HA2 -0.167 3.797 3.960 0.007 0.000 0.225 244 G HA3 -0.167 3.797 3.960 0.007 0.000 0.225 244 G C 0.362 175.288 174.900 0.043 0.000 1.015 244 G CA -0.040 45.082 45.100 0.037 0.000 0.716 244 G HN 0.595 nan 8.290 nan 0.000 0.508 245 A N -0.047 122.802 122.820 0.048 0.000 2.310 245 A HA 0.909 5.233 4.320 0.007 0.000 0.300 245 A C 1.795 179.396 177.584 0.030 0.000 1.269 245 A CA 1.049 53.121 52.037 0.057 0.000 0.909 245 A CB 0.283 19.335 19.000 0.087 0.000 1.144 245 A HN 2.108 nan 8.150 nan 0.000 0.540 246 A N 3.303 126.140 122.820 0.029 0.000 1.698 246 A HA 0.027 4.351 4.320 0.007 0.000 0.315 246 A C 2.127 179.712 177.584 0.003 0.000 3.574 246 A CA 2.616 54.662 52.037 0.016 0.000 0.952 246 A CB -1.731 17.282 19.000 0.022 0.000 0.759 246 A HN 2.959 nan 8.150 nan 0.000 0.516 247 G N -3.037 105.768 108.800 0.009 0.000 3.347 247 G HA2 0.494 4.459 3.960 0.007 0.000 0.597 247 G HA3 0.494 4.459 3.960 0.007 0.000 0.597 247 G C 0.107 175.006 174.900 -0.003 0.000 0.831 247 G CA 1.046 46.146 45.100 -0.000 0.000 0.778 247 G HN 2.979 nan 8.290 nan 0.000 0.459 248 S N 3.410 119.119 115.700 0.015 0.000 2.815 248 S HA 0.612 5.086 4.470 0.007 0.000 0.307 248 S C -1.883 172.724 174.600 0.012 0.000 0.710 248 S CA 0.153 58.361 58.200 0.013 0.000 0.706 248 S CB 0.961 64.170 63.200 0.015 0.000 0.933 248 S HN 1.199 nan 8.310 nan 0.000 0.561 249 P HA 0.365 nan 4.420 nan 0.000 0.220 249 P C 0.236 177.540 177.300 0.007 0.000 1.793 249 P CA 0.059 63.161 63.100 0.004 0.000 0.917 249 P CB -0.118 31.581 31.700 -0.003 0.000 1.755 250 M N -1.467 118.140 119.600 0.012 0.000 1.425 250 M HA 0.188 4.672 4.480 0.007 0.000 0.168 250 M C -0.276 176.034 176.300 0.017 0.000 1.303 250 M CA 0.342 55.650 55.300 0.013 0.000 0.640 250 M CB -0.034 32.573 32.600 0.011 0.000 1.660 250 M HN -0.054 nan 8.290 nan 0.000 0.639 251 G N 2.783 111.593 108.800 0.017 0.000 2.334 251 G HA2 0.423 4.387 3.960 0.007 0.000 0.261 251 G HA3 0.423 4.387 3.960 0.007 0.000 0.261 251 G C -0.136 174.779 174.900 0.025 0.000 1.257 251 G CA 0.579 45.691 45.100 0.020 0.000 0.935 251 G HN 0.680 nan 8.290 nan 0.000 0.480 252 E N 1.083 121.301 120.200 0.030 0.000 2.442 252 E HA 0.480 4.834 4.350 0.007 0.000 0.262 252 E C 0.996 177.623 176.600 0.044 0.000 1.004 252 E CA 0.133 56.556 56.400 0.039 0.000 0.928 252 E CB 0.175 29.899 29.700 0.040 0.000 0.937 252 E HN 1.291 nan 8.360 nan 0.000 0.446 253 S N 0.733 116.469 115.700 0.059 0.000 4.120 253 S HA 0.552 5.027 4.470 0.007 0.000 0.215 253 S C 0.674 175.318 174.600 0.074 0.000 1.347 253 S CA 0.211 58.450 58.200 0.065 0.000 0.889 253 S CB -0.785 62.465 63.200 0.084 0.000 1.585 253 S HN 1.382 nan 8.310 nan 0.000 0.447 254 A N 1.916 124.770 122.820 0.056 0.000 2.477 254 A HA 0.580 4.904 4.320 0.007 0.000 0.246 254 A C 0.619 178.238 177.584 0.058 0.000 1.078 254 A CA -0.004 52.066 52.037 0.055 0.000 0.770 254 A CB -0.038 18.985 19.000 0.040 0.000 1.011 254 A HN 1.623 nan 8.150 nan 0.000 0.494 255 V N 0.308 120.262 119.914 0.066 0.000 2.919 255 V HA 0.631 4.756 4.120 0.007 0.000 0.316 255 V C -0.333 175.790 176.094 0.048 0.000 1.077 255 V CA -1.059 61.281 62.300 0.067 0.000 0.977 255 V CB 1.769 33.650 31.823 0.097 0.000 1.039 255 V HN 0.791 nan 8.190 nan 0.000 0.441 256 D N 1.722 122.147 120.400 0.041 0.000 2.343 256 D HA 0.262 4.906 4.640 0.007 0.000 0.255 256 D C 0.992 177.308 176.300 0.028 0.000 1.187 256 D CA 0.012 54.029 54.000 0.030 0.000 0.875 256 D CB 1.233 42.047 40.800 0.024 0.000 1.136 256 D HN 0.725 nan 8.370 nan 0.000 0.469 257 c N 2.952 121.565 118.600 0.021 0.000 2.419 257 c HA 0.036 4.610 4.570 0.007 0.000 0.281 257 c C 2.430 176.525 174.090 0.008 0.000 1.336 257 c CA 0.758 57.095 56.329 0.014 0.000 1.770 257 c CB -1.061 41.455 42.510 0.010 0.000 1.929 257 c HN 0.820 nan 8.230 nan 0.000 0.509 258 G N -0.161 108.645 108.800 0.010 0.000 2.494 258 G HA2 0.133 4.097 3.960 0.007 0.000 0.216 258 G HA3 0.133 4.097 3.960 0.007 0.000 0.216 258 G C 1.683 176.589 174.900 0.010 0.000 1.140 258 G CA 0.863 45.968 45.100 0.007 0.000 0.801 258 G HN 0.626 nan 8.290 nan 0.000 0.536 259 S N 0.066 115.776 115.700 0.016 0.000 2.803 259 S HA 0.337 4.811 4.470 0.007 0.000 0.226 259 S C 1.777 176.392 174.600 0.025 0.000 0.962 259 S CA 0.272 58.486 58.200 0.023 0.000 0.968 259 S CB -0.188 63.031 63.200 0.031 0.000 0.786 259 S HN 0.114 nan 8.310 nan 0.000 0.527 260 L N 0.572 121.801 121.223 0.010 0.000 2.341 260 L HA 0.161 4.505 4.340 0.007 0.000 0.214 260 L C 2.554 179.421 176.870 -0.006 0.000 1.115 260 L CA 1.084 55.920 54.840 -0.007 0.000 0.820 260 L CB -0.697 41.341 42.059 -0.036 0.000 0.944 260 L HN 0.394 nan 8.230 nan 0.000 0.452 261 G N -1.002 107.799 108.800 0.002 0.000 2.422 261 G HA2 -0.231 3.733 3.960 0.007 0.000 0.218 261 G HA3 -0.231 3.733 3.960 0.007 0.000 0.218 261 G C 1.397 176.306 174.900 0.015 0.000 1.146 261 G CA 1.029 46.132 45.100 0.004 0.000 0.769 261 G HN 0.503 nan 8.290 nan 0.000 0.547 262 S N -0.413 115.301 115.700 0.024 0.000 2.582 262 S HA 0.471 4.945 4.470 0.007 0.000 0.234 262 S C 0.709 175.340 174.600 0.052 0.000 0.961 262 S CA -0.409 57.810 58.200 0.033 0.000 0.953 262 S CB 0.042 63.260 63.200 0.029 0.000 0.800 262 S HN 0.228 nan 8.310 nan 0.000 0.471 263 M N 3.377 123.015 119.600 0.064 0.000 2.255 263 M HA 0.346 4.830 4.480 0.007 0.000 0.336 263 M C -2.440 173.941 176.300 0.136 0.000 1.135 263 M CA -1.793 53.578 55.300 0.118 0.000 1.145 263 M CB 0.620 33.312 32.600 0.153 0.000 1.473 263 M HN -0.000 nan 8.290 nan 0.000 0.462 264 P HA 0.243 nan 4.420 nan 0.000 0.296 264 P C -1.563 175.891 177.300 0.257 0.000 1.306 264 P CA -0.539 62.655 63.100 0.156 0.000 0.818 264 P CB 0.704 32.464 31.700 0.099 0.000 0.969 265 D N 2.515 123.043 120.400 0.213 0.000 2.458 265 D HA 0.123 4.768 4.640 0.007 0.000 0.243 265 D C 0.592 177.018 176.300 0.210 0.000 1.146 265 D CA 0.373 54.543 54.000 0.284 0.000 0.877 265 D CB 0.306 41.211 40.800 0.175 0.000 1.176 265 D HN 0.384 nan 8.370 nan 0.000 0.461 266 I N -1.111 119.597 120.570 0.230 0.000 2.577 266 I HA 0.528 4.702 4.170 0.007 0.000 0.305 266 I C -0.386 175.772 176.117 0.067 0.000 0.986 266 I CA -0.539 60.767 61.300 0.010 0.000 1.189 266 I CB 1.451 39.328 38.000 -0.204 0.000 1.355 266 I HN 0.205 nan 8.210 nan 0.000 0.476 267 E N 3.806 123.960 120.200 -0.077 0.000 2.416 267 E HA 0.570 4.924 4.350 0.007 0.000 0.273 267 E C -1.825 174.649 176.600 -0.210 0.000 0.935 267 E CA -0.642 55.773 56.400 0.025 0.000 0.784 267 E CB 2.573 32.293 29.700 0.034 0.000 1.301 267 E HN 0.485 nan 8.360 nan 0.000 0.454 268 F N -0.004 119.966 119.950 0.033 0.000 2.576 268 F HA 0.353 4.883 4.527 0.005 0.000 0.313 268 F C -0.162 175.652 175.800 0.023 0.000 1.078 268 F CA -0.674 57.291 58.000 -0.059 0.000 0.921 268 F CB 2.436 41.336 39.000 -0.167 0.000 1.232 268 F HN 0.155 nan 8.300 nan 0.000 0.459 269 T N 4.576 119.231 114.554 0.169 0.000 2.743 269 T HA 0.706 5.060 4.350 0.007 0.000 0.292 269 T C -0.412 174.400 174.700 0.187 0.000 0.972 269 T CA -0.331 61.856 62.100 0.145 0.000 0.967 269 T CB 0.189 69.100 68.868 0.071 0.000 0.926 269 T HN 0.301 nan 8.240 nan 0.000 0.459 270 I N 1.486 122.217 120.570 0.268 0.000 2.499 270 I HA 0.510 4.684 4.170 0.007 0.000 0.288 270 I C 1.053 177.334 176.117 0.274 0.000 1.048 270 I CA -0.975 60.478 61.300 0.256 0.000 1.062 270 I CB 1.886 39.939 38.000 0.088 0.000 1.238 270 I HN 0.817 nan 8.210 nan 0.000 0.426 271 G N 3.871 112.784 108.800 0.190 0.000 2.166 271 G HA2 -0.168 3.796 3.960 0.007 0.000 0.260 271 G HA3 -0.168 3.796 3.960 0.007 0.000 0.260 271 G C 0.997 175.958 174.900 0.102 0.000 0.986 271 G CA 0.605 45.796 45.100 0.151 0.000 0.683 271 G HN 1.717 nan 8.290 nan 0.000 0.527 272 G N -1.567 107.283 108.800 0.084 0.000 2.213 272 G HA2 -0.230 3.734 3.960 0.007 0.000 0.226 272 G HA3 -0.230 3.734 3.960 0.007 0.000 0.226 272 G C 0.342 175.237 174.900 -0.008 0.000 0.992 272 G CA 0.959 46.081 45.100 0.038 0.000 0.632 272 G HN 0.883 nan 8.290 nan 0.000 0.511 273 K N 0.707 121.089 120.400 -0.030 0.000 2.110 273 K HA 0.481 4.805 4.320 0.007 0.000 0.263 273 K C -0.141 176.326 176.600 -0.222 0.000 0.975 273 K CA -0.528 55.631 56.287 -0.215 0.000 0.895 273 K CB 0.971 33.190 32.500 -0.469 0.000 1.060 273 K HN 0.087 nan 8.250 nan 0.000 0.448 274 K N 2.766 123.001 120.400 -0.275 0.000 2.281 274 K HA 0.239 4.563 4.320 0.007 0.000 0.272 274 K C -0.904 175.538 176.600 -0.264 0.000 1.048 274 K CA -0.333 55.872 56.287 -0.136 0.000 0.898 274 K CB 0.545 33.003 32.500 -0.070 0.000 1.128 274 K HN 0.314 nan 8.250 nan 0.000 0.460 275 F N 2.375 122.323 119.950 -0.002 0.000 2.335 275 F HA 0.242 4.773 4.527 0.006 0.000 0.365 275 F C 0.882 176.746 175.800 0.107 0.000 1.122 275 F CA -0.571 57.360 58.000 -0.115 0.000 1.151 275 F CB 0.797 39.567 39.000 -0.383 0.000 1.282 275 F HN 0.511 nan 8.300 nan 0.000 0.513 276 A N 4.727 127.699 122.820 0.252 0.000 2.332 276 A HA 0.752 5.076 4.320 0.007 0.000 0.258 276 A C -0.585 177.225 177.584 0.378 0.000 1.087 276 A CA -0.382 51.823 52.037 0.281 0.000 0.802 276 A CB 0.525 19.631 19.000 0.178 0.000 1.042 276 A HN 0.775 nan 8.150 nan 0.000 0.489 277 L N 1.844 123.291 121.223 0.374 0.000 2.491 277 L HA 0.286 4.631 4.340 0.007 0.000 0.267 277 L C -0.160 176.937 176.870 0.378 0.000 0.971 277 L CA -0.573 54.502 54.840 0.392 0.000 0.857 277 L CB 1.778 44.159 42.059 0.535 0.000 1.226 277 L HN 0.767 nan 8.230 nan 0.000 0.408 278 K N 2.779 123.285 120.400 0.177 0.000 2.230 278 K HA 0.157 4.481 4.320 0.007 0.000 0.253 278 K C -1.702 174.781 176.600 -0.194 0.000 1.008 278 K CA -1.479 54.845 56.287 0.061 0.000 0.910 278 K CB 0.744 33.244 32.500 0.000 0.000 0.994 278 K HN 0.190 nan 8.250 nan 0.000 0.495 279 P HA -0.145 nan 4.420 nan 0.000 0.221 279 P C 0.040 176.959 177.300 -0.634 0.000 1.145 279 P CA 1.316 63.849 63.100 -0.945 0.000 0.795 279 P CB 0.247 31.737 31.700 -0.351 0.000 0.775 280 E N -1.315 118.697 120.200 -0.313 0.000 2.479 280 E HA -0.006 4.349 4.350 0.007 0.000 0.193 280 E C 1.335 177.853 176.600 -0.138 0.000 1.049 280 E CA 0.380 56.671 56.400 -0.181 0.000 0.870 280 E CB -0.159 29.479 29.700 -0.104 0.000 0.944 280 E HN 0.397 nan 8.360 nan 0.000 0.492 281 E N -0.841 119.267 120.200 -0.153 0.000 2.330 281 E HA -0.017 4.337 4.350 0.007 0.000 0.200 281 E C 0.827 177.434 176.600 0.012 0.000 0.922 281 E CA 0.205 56.574 56.400 -0.053 0.000 0.935 281 E CB 0.152 29.849 29.700 -0.006 0.000 0.917 281 E HN 0.408 nan 8.360 nan 0.000 0.491 282 Y N -0.469 119.856 120.300 0.042 0.000 2.457 282 Y HA 0.370 4.925 4.550 0.008 0.000 0.263 282 Y C 0.303 176.213 175.900 0.017 0.000 1.164 282 Y CA -0.500 57.606 58.100 0.011 0.000 1.274 282 Y CB 0.433 38.961 38.460 0.113 0.000 1.097 282 Y HN -0.229 nan 8.280 nan 0.000 0.523 283 I N 3.040 123.632 120.570 0.037 0.000 2.404 283 I HA 0.357 4.531 4.170 0.007 0.000 0.293 283 I C -0.521 175.611 176.117 0.024 0.000 0.992 283 I CA -1.389 59.960 61.300 0.082 0.000 1.149 283 I CB 1.855 39.857 38.000 0.003 0.000 1.315 283 I HN 0.096 nan 8.210 nan 0.000 0.446 284 L N 5.108 126.355 121.223 0.041 0.000 2.331 284 L HA 0.615 4.959 4.340 0.007 0.000 0.275 284 L C 0.460 177.341 176.870 0.018 0.000 1.022 284 L CA -0.842 54.008 54.840 0.018 0.000 0.812 284 L CB 1.138 43.209 42.059 0.019 0.000 1.257 284 L HN 0.624 nan 8.230 nan 0.000 0.435 285 K N 1.668 122.072 120.400 0.007 0.000 2.307 285 K HA 0.648 4.972 4.320 0.007 0.000 0.263 285 K C -0.468 176.138 176.600 0.010 0.000 0.973 285 K CA -0.554 55.738 56.287 0.009 0.000 0.846 285 K CB 1.452 33.953 32.500 0.002 0.000 1.100 285 K HN 0.570 nan 8.250 nan 0.000 0.438 286 V N -0.423 119.500 119.914 0.015 0.000 2.320 286 V HA 0.889 5.013 4.120 0.007 0.000 0.257 286 V C 0.220 176.323 176.094 0.015 0.000 0.996 286 V CA 0.162 62.471 62.300 0.015 0.000 0.928 286 V CB -0.159 31.675 31.823 0.019 0.000 1.169 286 V HN 1.523 nan 8.190 nan 0.000 0.475 287 G N 1.451 110.258 108.800 0.012 0.000 2.317 287 G HA2 0.551 4.515 3.960 0.007 0.000 0.293 287 G HA3 0.551 4.515 3.960 0.007 0.000 0.293 287 G C -0.696 174.210 174.900 0.009 0.000 1.287 287 G CA -0.027 45.080 45.100 0.012 0.000 0.850 287 G HN 0.970 nan 8.290 nan 0.000 0.515 288 E N 0.287 120.493 120.200 0.009 0.000 2.029 288 E HA 0.519 4.874 4.350 0.007 0.000 0.276 288 E C 1.730 178.334 176.600 0.007 0.000 1.163 288 E CA 0.775 57.179 56.400 0.008 0.000 0.909 288 E CB 0.008 29.713 29.700 0.008 0.000 1.046 288 E HN 2.376 nan 8.360 nan 0.000 0.406 289 G N 2.462 111.265 108.800 0.005 0.000 3.697 289 G HA2 -0.392 3.572 3.960 0.007 0.000 0.307 289 G HA3 -0.392 3.572 3.960 0.007 0.000 0.307 289 G C 1.949 176.852 174.900 0.005 0.000 1.169 289 G CA 2.728 47.830 45.100 0.004 0.000 1.169 289 G HN 1.735 nan 8.290 nan 0.000 1.307 290 A N 0.016 122.839 122.820 0.005 0.000 1.908 290 A HA 0.329 4.654 4.320 0.007 0.000 0.218 290 A C 2.467 180.055 177.584 0.007 0.000 1.181 290 A CA 2.943 54.983 52.037 0.005 0.000 0.627 290 A CB -0.474 18.529 19.000 0.005 0.000 0.818 290 A HN 1.745 nan 8.150 nan 0.000 0.445 291 A N -1.438 121.386 122.820 0.008 0.000 2.637 291 A HA 0.704 5.028 4.320 0.007 0.000 0.293 291 A C 0.969 178.559 177.584 0.010 0.000 1.216 291 A CA 0.557 52.600 52.037 0.009 0.000 0.956 291 A CB -0.877 18.128 19.000 0.009 0.000 1.174 291 A HN 0.961 nan 8.150 nan 0.000 0.525 292 A N -0.788 122.037 122.820 0.010 0.000 2.297 292 A HA 0.484 4.809 4.320 0.007 0.000 0.279 292 A C 0.569 178.162 177.584 0.014 0.000 1.219 292 A CA 0.931 52.975 52.037 0.011 0.000 0.827 292 A CB -0.124 18.882 19.000 0.009 0.000 1.129 292 A HN 1.632 nan 8.150 nan 0.000 0.511 293 Q N -1.734 118.076 119.800 0.016 0.000 2.406 293 Q HA 0.507 4.851 4.340 0.007 0.000 0.244 293 Q C -0.954 175.061 176.000 0.025 0.000 0.884 293 Q CA -0.400 55.416 55.803 0.021 0.000 0.813 293 Q CB 0.600 29.351 28.738 0.022 0.000 1.368 293 Q HN 1.154 nan 8.270 nan 0.000 0.439 294 c N 2.569 121.186 118.600 0.029 0.000 2.398 294 c HA 0.940 5.514 4.570 0.007 0.000 0.364 294 c C 0.527 174.649 174.090 0.053 0.000 1.219 294 c CA -0.252 56.099 56.329 0.037 0.000 2.312 294 c CB -0.342 42.188 42.510 0.035 0.000 2.428 294 c HN 0.994 nan 8.230 nan 0.000 0.564 295 I N -1.307 119.304 120.570 0.067 0.000 2.827 295 I HA 0.693 4.867 4.170 0.007 0.000 0.298 295 I C -0.025 176.171 176.117 0.131 0.000 1.235 295 I CA -0.633 60.719 61.300 0.088 0.000 1.021 295 I CB 1.483 39.525 38.000 0.070 0.000 1.259 295 I HN 0.622 nan 8.210 nan 0.000 0.427 296 S N 2.447 118.255 115.700 0.180 0.000 2.516 296 S HA 0.442 4.916 4.470 0.007 0.000 0.282 296 S C 1.035 175.763 174.600 0.213 0.000 1.286 296 S CA 0.013 58.388 58.200 0.291 0.000 1.066 296 S CB 0.121 63.534 63.200 0.354 0.000 0.884 296 S HN 1.080 nan 8.310 nan 0.000 0.491 297 G N 2.352 111.217 108.800 0.107 0.000 3.318 297 G HA2 0.431 4.395 3.960 0.007 0.000 0.230 297 G HA3 0.431 4.395 3.960 0.007 0.000 0.230 297 G C -0.255 174.482 174.900 -0.272 0.000 1.317 297 G CA -0.051 44.996 45.100 -0.089 0.000 1.197 297 G HN 0.505 nan 8.290 nan 0.000 0.514 298 F N -0.626 119.416 119.950 0.154 0.000 2.561 298 F HA 0.637 5.168 4.527 0.007 0.000 0.321 298 F C 0.442 176.287 175.800 0.075 0.000 1.065 298 F CA -0.644 57.447 58.000 0.153 0.000 0.934 298 F CB 2.407 41.503 39.000 0.159 0.000 1.215 298 F HN -0.159 nan 8.300 nan 0.000 0.471 299 T N 0.475 115.167 114.554 0.230 0.000 2.901 299 T HA 0.717 5.071 4.350 0.007 0.000 0.293 299 T C -1.110 173.581 174.700 -0.015 0.000 1.084 299 T CA -0.865 61.285 62.100 0.083 0.000 1.008 299 T CB 1.843 70.737 68.868 0.043 0.000 1.170 299 T HN 0.668 nan 8.240 nan 0.000 0.509 300 A N 2.325 125.112 122.820 -0.055 0.000 2.341 300 A HA 0.681 5.005 4.320 0.007 0.000 0.326 300 A C -0.246 177.251 177.584 -0.144 0.000 1.402 300 A CA -0.536 51.423 52.037 -0.129 0.000 0.957 300 A CB -0.277 18.667 19.000 -0.093 0.000 1.151 300 A HN 0.833 nan 8.150 nan 0.000 0.533 301 M N 3.309 122.781 119.600 -0.214 0.000 2.043 301 M HA 0.272 4.756 4.480 0.007 0.000 0.322 301 M C -1.198 174.967 176.300 -0.225 0.000 0.962 301 M CA -0.560 54.632 55.300 -0.180 0.000 0.927 301 M CB 0.776 33.272 32.600 -0.174 0.000 1.466 301 M HN 0.457 nan 8.290 nan 0.000 0.412 302 D N 7.704 128.000 120.400 -0.173 0.000 2.597 302 D HA 0.082 4.726 4.640 0.007 0.000 0.228 302 D C 0.594 176.808 176.300 -0.144 0.000 1.120 302 D CA 0.248 54.142 54.000 -0.175 0.000 1.083 302 D CB -0.212 40.507 40.800 -0.134 0.000 1.116 302 D HN 0.703 nan 8.370 nan 0.000 0.487 303 I N -1.002 119.456 120.570 -0.186 0.000 2.770 303 I HA -0.214 3.960 4.170 0.007 0.000 0.144 303 I C -2.270 173.799 176.117 -0.081 0.000 0.891 303 I CA -0.508 60.707 61.300 -0.141 0.000 2.752 303 I CB -1.159 36.765 38.000 -0.127 0.000 0.585 303 I HN -0.001 nan 8.210 nan 0.000 0.353 304 P HA -0.011 nan 4.420 nan 0.000 0.235 304 P C -2.153 175.127 177.300 -0.034 0.000 1.068 304 P CA -0.078 62.988 63.100 -0.057 0.000 0.934 304 P CB -0.180 31.477 31.700 -0.071 0.000 0.863 305 P HA -0.110 nan 4.420 nan 0.000 0.266 305 P C -1.545 175.749 177.300 -0.010 0.000 1.186 305 P CA -0.060 63.033 63.100 -0.011 0.000 0.767 305 P CB -0.420 31.271 31.700 -0.015 0.000 0.820 306 P HA -0.260 nan 4.420 nan 0.000 0.143 306 P C 0.624 177.923 177.300 -0.002 0.000 0.996 306 P CA 1.417 64.514 63.100 -0.005 0.000 0.495 306 P CB -0.606 31.090 31.700 -0.006 0.000 0.425 307 R N -0.688 119.808 120.500 -0.006 0.000 2.466 307 R HA 0.413 4.757 4.340 0.007 0.000 0.279 307 R C 0.673 176.962 176.300 -0.019 0.000 0.976 307 R CA 0.761 56.857 56.100 -0.007 0.000 1.081 307 R CB -0.378 29.915 30.300 -0.011 0.000 1.215 307 R HN 0.297 nan 8.270 nan 0.000 0.546 308 G N 2.668 111.462 108.800 -0.010 0.000 3.402 308 G HA2 -0.152 3.812 3.960 0.007 0.000 0.686 308 G HA3 -0.152 3.812 3.960 0.007 0.000 0.686 308 G C -2.694 172.205 174.900 -0.002 0.000 0.983 308 G CA -0.977 44.120 45.100 -0.005 0.000 0.821 308 G HN -0.024 nan 8.290 nan 0.000 0.500 309 P HA 0.291 nan 4.420 nan 0.000 0.264 309 P C 0.520 177.846 177.300 0.042 0.000 1.236 309 P CA 0.271 63.405 63.100 0.057 0.000 0.811 309 P CB 0.530 32.341 31.700 0.184 0.000 0.840 310 L N 2.627 123.831 121.223 -0.033 0.000 2.309 310 L HA 0.768 5.112 4.340 0.007 0.000 0.261 310 L C -1.199 175.626 176.870 -0.076 0.000 1.021 310 L CA -1.164 53.667 54.840 -0.015 0.000 0.823 310 L CB 1.874 43.903 42.059 -0.050 0.000 1.366 310 L HN 0.098 nan 8.230 nan 0.000 0.423 311 W N 1.484 122.727 121.300 -0.096 0.000 2.578 311 W HA 0.667 5.330 4.660 0.005 0.000 0.353 311 W C -0.626 175.824 176.519 -0.115 0.000 1.088 311 W CA -0.452 56.849 57.345 -0.073 0.000 1.235 311 W CB 1.869 31.299 29.460 -0.050 0.000 1.362 311 W HN 0.162 nan 8.180 nan 0.000 0.592 312 I N 4.078 124.774 120.570 0.209 0.000 2.439 312 I HA 0.209 4.383 4.170 0.007 0.000 0.283 312 I C -1.026 175.169 176.117 0.129 0.000 1.023 312 I CA -1.136 60.226 61.300 0.103 0.000 1.100 312 I CB 0.883 38.915 38.000 0.054 0.000 1.238 312 I HN 0.053 nan 8.210 nan 0.000 0.445 313 L N 6.339 127.586 121.223 0.040 0.000 2.262 313 L HA 0.675 5.019 4.340 0.007 0.000 0.288 313 L C 0.773 177.679 176.870 0.061 0.000 1.035 313 L CA 0.194 55.007 54.840 -0.045 0.000 0.820 313 L CB 1.037 42.883 42.059 -0.356 0.000 1.204 313 L HN 0.702 nan 8.230 nan 0.000 0.424 314 G N 1.068 109.914 108.800 0.077 0.000 3.122 314 G HA2 0.296 4.260 3.960 0.007 0.000 0.180 314 G HA3 0.296 4.260 3.960 0.007 0.000 0.180 314 G C 0.300 175.252 174.900 0.087 0.000 1.279 314 G CA -0.317 44.827 45.100 0.072 0.000 0.987 314 G HN 0.504 nan 8.290 nan 0.000 0.589 315 D N -0.523 119.903 120.400 0.043 0.000 2.248 315 D HA -0.188 4.456 4.640 0.007 0.000 0.191 315 D C 2.577 178.896 176.300 0.032 0.000 1.013 315 D CA 1.444 55.459 54.000 0.024 0.000 0.883 315 D CB -0.539 40.257 40.800 -0.007 0.000 0.915 315 D HN 0.068 nan 8.370 nan 0.000 0.448 316 V N -0.203 119.735 119.914 0.040 0.000 2.490 316 V HA -0.200 3.924 4.120 0.007 0.000 0.250 316 V C 1.983 178.141 176.094 0.107 0.000 1.061 316 V CA 1.377 63.699 62.300 0.038 0.000 1.064 316 V CB -0.456 31.358 31.823 -0.015 0.000 0.670 316 V HN 0.127 nan 8.190 nan 0.000 0.461 317 F N -0.453 119.490 119.950 -0.011 0.000 2.315 317 F HA 0.138 4.669 4.527 0.006 0.000 0.284 317 F C 2.228 178.095 175.800 0.112 0.000 1.049 317 F CA 0.844 58.860 58.000 0.028 0.000 1.323 317 F CB 0.054 38.953 39.000 -0.169 0.000 1.113 317 F HN -0.061 nan 8.300 nan 0.000 0.544 318 M N 0.374 120.170 119.600 0.327 0.000 2.629 318 M HA -0.057 4.427 4.480 0.007 0.000 0.257 318 M C 2.070 178.408 176.300 0.065 0.000 1.071 318 M CA 1.184 56.620 55.300 0.226 0.000 1.077 318 M CB -0.780 31.927 32.600 0.177 0.000 1.423 318 M HN 0.390 nan 8.290 nan 0.000 0.508 319 G N 1.280 110.077 108.800 -0.005 0.000 2.425 319 G HA2 -0.085 3.880 3.960 0.007 0.000 0.213 319 G HA3 -0.085 3.880 3.960 0.007 0.000 0.213 319 G C -1.131 173.671 174.900 -0.163 0.000 1.201 319 G CA 0.287 45.327 45.100 -0.101 0.000 0.799 319 G HN 0.332 nan 8.290 nan 0.000 0.534 320 P HA 0.077 nan 4.420 nan 0.000 0.229 320 P C -0.678 176.156 177.300 -0.778 0.000 1.160 320 P CA 0.586 63.394 63.100 -0.487 0.000 0.777 320 P CB 0.126 31.479 31.700 -0.579 0.000 0.814 321 Y N -1.456 118.752 120.300 -0.152 0.000 2.345 321 Y HA 0.311 4.865 4.550 0.007 0.000 0.331 321 Y C 0.478 176.435 175.900 0.096 0.000 0.959 321 Y CA -1.378 56.681 58.100 -0.070 0.000 1.204 321 Y CB 0.001 38.270 38.460 -0.318 0.000 1.135 321 Y HN -0.107 nan 8.280 nan 0.000 0.477 322 H N 2.291 121.452 119.070 0.152 0.000 3.145 322 H HA 0.159 4.719 4.556 0.007 0.000 0.288 322 H C -0.431 174.900 175.328 0.004 0.000 0.969 322 H CA 0.534 56.678 56.048 0.160 0.000 1.444 322 H CB 0.458 30.333 29.762 0.189 0.000 1.500 322 H HN 0.618 nan 8.280 nan 0.000 0.552 323 T N 5.562 119.945 114.554 -0.285 0.000 2.824 323 T HA 0.391 4.745 4.350 0.007 0.000 0.280 323 T C -0.623 173.707 174.700 -0.617 0.000 0.995 323 T CA -0.796 60.942 62.100 -0.604 0.000 1.009 323 T CB 1.353 69.799 68.868 -0.705 0.000 0.955 323 T HN 0.361 nan 8.240 nan 0.000 0.452 324 V N 4.223 123.712 119.914 -0.709 0.000 2.357 324 V HA 0.345 4.469 4.120 0.007 0.000 0.281 324 V C -0.927 174.718 176.094 -0.748 0.000 1.015 324 V CA -0.871 61.121 62.300 -0.513 0.000 0.827 324 V CB 0.273 31.928 31.823 -0.280 0.000 1.018 324 V HN 0.828 nan 8.190 nan 0.000 0.432 325 F N 2.974 122.406 119.950 -0.863 0.000 2.462 325 F HA 0.288 4.819 4.527 0.006 0.000 0.360 325 F C 0.802 176.155 175.800 -0.744 0.000 1.134 325 F CA -0.183 57.063 58.000 -1.256 0.000 1.148 325 F CB 0.399 37.851 39.000 -2.580 0.000 1.147 325 F HN 0.376 nan 8.300 nan 0.000 0.550 326 D N 3.421 123.818 120.400 -0.005 0.000 2.428 326 D HA -0.005 4.639 4.640 0.007 0.000 0.221 326 D C 0.572 177.154 176.300 0.470 0.000 1.123 326 D CA -0.200 53.898 54.000 0.163 0.000 0.869 326 D CB 0.273 41.091 40.800 0.029 0.000 1.032 326 D HN 0.541 nan 8.370 nan 0.000 0.506 327 Y N 3.279 123.848 120.300 0.448 0.000 2.263 327 Y HA 0.063 4.617 4.550 0.007 0.000 0.292 327 Y C 1.995 178.098 175.900 0.338 0.000 1.130 327 Y CA 1.959 60.372 58.100 0.522 0.000 1.179 327 Y CB 0.045 38.971 38.460 0.776 0.000 0.998 327 Y HN 0.424 nan 8.280 nan 0.000 0.532 328 G N -0.312 108.642 108.800 0.257 0.000 2.402 328 G HA2 -0.217 3.747 3.960 0.007 0.000 0.216 328 G HA3 -0.217 3.747 3.960 0.007 0.000 0.216 328 G C 1.382 176.274 174.900 -0.014 0.000 1.162 328 G CA 0.620 45.762 45.100 0.071 0.000 0.777 328 G HN 0.197 nan 8.290 nan 0.000 0.539 329 K N 0.176 120.588 120.400 0.019 0.000 2.469 329 K HA 0.384 4.708 4.320 0.007 0.000 0.201 329 K C 0.563 177.165 176.600 0.003 0.000 1.028 329 K CA -0.447 55.824 56.287 -0.027 0.000 1.170 329 K CB -0.500 31.945 32.500 -0.092 0.000 0.874 329 K HN 0.235 nan 8.250 nan 0.000 0.507 330 L N 2.212 123.455 121.223 0.033 0.000 3.998 330 L HA -0.361 3.983 4.340 0.007 0.000 0.507 330 L C -0.074 176.876 176.870 0.132 0.000 1.074 330 L CA 0.787 55.675 54.840 0.079 0.000 0.697 330 L CB -1.460 40.584 42.059 -0.025 0.000 1.183 330 L HN 0.391 nan 8.230 nan 0.000 0.745 331 R N 0.644 121.279 120.500 0.226 0.000 2.716 331 R HA 0.847 5.191 4.340 0.007 0.000 0.271 331 R C -1.051 175.393 176.300 0.239 0.000 1.028 331 R CA -1.205 55.016 56.100 0.201 0.000 0.883 331 R CB 1.653 32.008 30.300 0.091 0.000 1.250 331 R HN 0.110 nan 8.270 nan 0.000 0.465 332 I N -0.156 120.476 120.570 0.104 0.000 2.982 332 I HA 0.779 4.953 4.170 0.007 0.000 0.312 332 I C 0.035 176.002 176.117 -0.250 0.000 1.041 332 I CA -1.383 59.777 61.300 -0.234 0.000 1.053 332 I CB 2.296 40.029 38.000 -0.444 0.000 1.248 332 I HN 0.880 nan 8.210 nan 0.000 0.471 333 G N 1.827 110.248 108.800 -0.631 0.000 2.766 333 G HA2 0.673 4.637 3.960 0.007 0.000 0.297 333 G HA3 0.673 4.637 3.960 0.007 0.000 0.297 333 G C -1.733 172.712 174.900 -0.759 0.000 1.431 333 G CA -0.338 44.408 45.100 -0.590 0.000 1.042 333 G HN 0.277 nan 8.290 nan 0.000 0.542 334 F N 0.758 120.495 119.950 -0.356 0.000 2.532 334 F HA 0.839 5.370 4.527 0.006 0.000 0.321 334 F C 0.526 176.153 175.800 -0.288 0.000 1.089 334 F CA -0.683 57.123 58.000 -0.323 0.000 0.926 334 F CB 2.732 41.381 39.000 -0.585 0.000 1.168 334 F HN 0.729 nan 8.300 nan 0.000 0.459 335 A N 1.949 124.694 122.820 -0.126 0.000 2.515 335 A HA 0.726 5.050 4.320 0.007 0.000 0.296 335 A C -1.131 176.557 177.584 0.173 0.000 1.094 335 A CA -1.072 50.844 52.037 -0.200 0.000 0.718 335 A CB 1.575 19.990 19.000 -0.974 0.000 1.307 335 A HN 0.575 nan 8.150 nan 0.000 0.408 336 K N 1.139 121.651 120.400 0.185 0.000 2.451 336 K HA 0.478 4.802 4.320 0.007 0.000 0.280 336 K C 0.330 176.983 176.600 0.089 0.000 1.020 336 K CA 0.754 57.095 56.287 0.089 0.000 1.008 336 K CB 0.347 32.896 32.500 0.082 0.000 0.917 336 K HN 0.983 nan 8.250 nan 0.000 0.478 337 A N 3.504 126.350 122.820 0.044 0.000 2.407 337 A HA 0.561 4.885 4.320 0.007 0.000 0.248 337 A C 0.069 177.809 177.584 0.259 0.000 1.082 337 A CA 0.049 52.247 52.037 0.270 0.000 0.785 337 A CB 0.243 19.412 19.000 0.281 0.000 1.020 337 A HN 0.923 nan 8.150 nan 0.000 0.489 338 A N 0.000 123.024 122.820 0.340 0.000 2.254 338 A HA 0.000 4.324 4.320 0.007 0.000 0.244 338 A CA 0.000 52.203 52.037 0.277 0.000 0.836 338 A CB 0.000 19.044 19.000 0.073 0.000 0.831 338 A HN 0.000 nan 8.150 nan 0.000 0.486