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 1ojv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDcGLPPDV PNAQPALEGR TSFPEDTVIT YKcEESFVKI PGEKDSVIcL DATA SEQUENCE KGSQWSDIEE FcNRScEVPT RLNSASLKQP YITQNYFPVG TVVEYEcRPG DATA SEQUENCE YRREPSLSPK LTcLQNLKWS TAVEFcKKKS cPNPGEIRNG QIDVPGGILF DATA SEQUENCE GATISFScNT GYKLFGSTSS FcLISGSSVQ WSDPLPEcRE IYcPAPPQID DATA SEQUENCE NGIIQGERDH YGYRQSVTYA cNKGFTMIGE HSIYcTVNND EGEWSGPPPE DATA SEQUENCE cRGC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 Q N 0.633 120.410 119.800 -0.040 0.000 2.430 2 Q HA 0.293 4.633 4.340 0.000 0.000 0.194 2 Q C -1.450 174.515 176.000 -0.058 0.000 0.895 2 Q CA 0.865 56.638 55.803 -0.048 0.000 1.034 2 Q CB -1.139 27.577 28.738 -0.037 0.000 1.061 2 Q HN 0.591 nan 8.270 nan 0.000 0.518 3 D N -1.148 119.214 120.400 -0.064 0.000 2.857 3 D HA 0.364 5.004 4.640 0.000 0.000 0.227 3 D C -1.112 175.135 176.300 -0.088 0.000 1.192 3 D CA -0.521 53.443 54.000 -0.061 0.000 0.857 3 D CB 1.360 42.143 40.800 -0.029 0.000 1.645 3 D HN 0.160 nan 8.370 nan 0.000 0.482 4 c N 1.509 120.030 118.600 -0.131 0.000 2.351 4 c HA 0.871 5.441 4.570 0.000 0.000 0.359 4 c C 1.434 175.632 174.090 0.179 0.000 1.193 4 c CA -0.325 55.881 56.329 -0.206 0.000 2.270 4 c CB 0.944 42.878 42.510 -0.960 0.000 2.369 4 c HN 0.712 nan 8.230 nan 0.000 0.553 5 G N 0.540 109.512 108.800 0.286 0.000 2.630 5 G HA2 0.481 4.441 3.960 0.000 0.000 0.223 5 G HA3 0.481 4.441 3.960 0.000 0.000 0.223 5 G C -0.345 174.978 174.900 0.706 0.000 1.434 5 G CA -0.667 44.675 45.100 0.404 0.000 1.057 5 G HN 0.729 nan 8.290 nan 0.000 0.570 6 L N 2.466 123.974 121.223 0.474 0.000 2.490 6 L HA 0.170 4.510 4.340 0.000 0.000 0.274 6 L C -1.530 175.413 176.870 0.122 0.000 1.201 6 L CA -1.187 53.853 54.840 0.334 0.000 0.869 6 L CB 0.450 42.615 42.059 0.176 0.000 1.123 6 L HN 0.319 nan 8.230 nan 0.000 0.484 7 P HA 0.212 nan 4.420 nan 0.000 0.272 7 P C -2.526 174.527 177.300 -0.412 0.000 1.240 7 P CA -1.344 61.088 63.100 -1.114 0.000 0.791 7 P CB -0.387 30.522 31.700 -1.318 0.000 0.978 8 P HA 0.061 nan 4.420 nan 0.000 0.269 8 P C -0.385 176.902 177.300 -0.021 0.000 1.217 8 P CA 0.310 63.351 63.100 -0.099 0.000 0.783 8 P CB 0.078 31.722 31.700 -0.093 0.000 0.898 9 D N 1.306 121.696 120.400 -0.018 0.000 2.316 9 D HA 0.187 4.827 4.640 0.000 0.000 0.245 9 D C -0.967 175.303 176.300 -0.049 0.000 1.171 9 D CA -0.127 53.874 54.000 0.001 0.000 0.856 9 D CB 0.219 41.014 40.800 -0.009 0.000 1.090 9 D HN -0.110 nan 8.370 nan 0.000 0.476 10 V N 6.230 126.108 119.914 -0.060 0.000 2.427 10 V HA 0.371 4.491 4.120 0.000 0.000 0.286 10 V C -1.962 174.043 176.094 -0.148 0.000 1.034 10 V CA -1.770 60.433 62.300 -0.160 0.000 0.893 10 V CB 1.589 33.215 31.823 -0.328 0.000 0.982 10 V HN 0.554 nan 8.190 nan 0.000 0.452 11 P HA 0.223 nan 4.420 nan 0.000 0.271 11 P C 0.228 177.303 177.300 -0.376 0.000 1.226 11 P CA 0.322 63.293 63.100 -0.215 0.000 0.765 11 P CB 0.175 31.770 31.700 -0.175 0.000 0.835 12 N N -0.349 118.096 118.700 -0.425 0.000 2.850 12 N HA -0.179 4.561 4.740 0.000 0.000 0.249 12 N C -0.240 174.936 175.510 -0.557 0.000 1.060 12 N CA 1.511 54.123 53.050 -0.731 0.000 0.825 12 N CB -1.616 35.940 38.487 -1.552 0.000 1.132 12 N HN 0.555 nan 8.380 nan 0.000 0.564 13 A N -0.366 122.269 122.820 -0.308 0.000 2.498 13 A HA 0.775 5.096 4.320 0.000 0.000 0.298 13 A C -0.836 176.786 177.584 0.064 0.000 1.075 13 A CA -0.504 51.458 52.037 -0.125 0.000 0.714 13 A CB 2.022 20.957 19.000 -0.109 0.000 1.299 13 A HN -0.025 nan 8.150 nan 0.000 0.407 14 Q N 1.290 121.160 119.800 0.117 0.000 2.304 14 Q HA 0.495 4.835 4.340 0.000 0.000 0.270 14 Q C -2.777 173.189 176.000 -0.057 0.000 1.035 14 Q CA -1.814 54.019 55.803 0.050 0.000 0.781 14 Q CB 2.666 31.403 28.738 -0.002 0.000 1.261 14 Q HN 0.589 nan 8.270 nan 0.000 0.444 15 P HA 0.291 nan 4.420 nan 0.000 0.277 15 P C -1.166 175.930 177.300 -0.340 0.000 1.240 15 P CA -0.465 62.207 63.100 -0.713 0.000 0.798 15 P CB 0.911 31.974 31.700 -1.062 0.000 0.979 16 A N 3.115 125.758 122.820 -0.295 0.000 2.280 16 A HA 0.390 4.710 4.320 0.000 0.000 0.320 16 A C 0.956 178.476 177.584 -0.107 0.000 1.366 16 A CA -0.550 51.402 52.037 -0.141 0.000 0.938 16 A CB -0.518 18.429 19.000 -0.089 0.000 1.157 16 A HN 0.528 nan 8.150 nan 0.000 0.536 17 L N 1.343 122.551 121.223 -0.025 0.000 2.590 17 L HA 0.167 4.507 4.340 0.000 0.000 0.227 17 L C 0.405 177.373 176.870 0.164 0.000 1.099 17 L CA 0.075 54.995 54.840 0.134 0.000 0.872 17 L CB -0.314 41.862 42.059 0.196 0.000 1.088 17 L HN 0.821 nan 8.230 nan 0.000 0.479 18 E N 0.394 120.636 120.200 0.070 0.000 2.476 18 E HA -0.280 4.070 4.350 0.000 0.000 0.251 18 E C 1.068 177.690 176.600 0.038 0.000 1.130 18 E CA 0.415 56.845 56.400 0.050 0.000 0.736 18 E CB -1.923 27.811 29.700 0.056 0.000 1.298 18 E HN 0.716 nan 8.360 nan 0.000 0.400 19 G N 0.414 109.234 108.800 0.033 0.000 2.141 19 G HA2 -0.363 3.597 3.960 0.000 0.000 0.242 19 G HA3 -0.363 3.597 3.960 0.000 0.000 0.242 19 G C 0.214 175.101 174.900 -0.022 0.000 0.982 19 G CA 0.598 45.702 45.100 0.007 0.000 0.662 19 G HN 0.596 nan 8.290 nan 0.000 0.527 20 R N -1.578 118.899 120.500 -0.039 0.000 2.892 20 R HA 0.813 5.153 4.340 0.000 0.000 0.265 20 R C 0.830 176.973 176.300 -0.261 0.000 1.025 20 R CA -0.084 55.901 56.100 -0.190 0.000 0.982 20 R CB 1.155 31.268 30.300 -0.312 0.000 1.185 20 R HN 0.315 nan 8.270 nan 0.000 0.484 21 T N -3.037 111.315 114.554 -0.337 0.000 3.003 21 T HA 0.167 4.517 4.350 0.000 0.000 0.261 21 T C 0.298 174.841 174.700 -0.262 0.000 1.003 21 T CA -0.253 61.748 62.100 -0.165 0.000 0.917 21 T CB 0.394 69.238 68.868 -0.040 0.000 1.084 21 T HN 0.396 nan 8.240 nan 0.000 0.522 22 S N 0.400 115.730 115.700 -0.617 0.000 2.538 22 S HA 0.768 5.238 4.470 0.000 0.000 0.288 22 S C -1.898 172.270 174.600 -0.720 0.000 1.108 22 S CA -0.810 57.149 58.200 -0.402 0.000 0.971 22 S CB 0.736 63.828 63.200 -0.181 0.000 1.041 22 S HN 0.313 nan 8.310 nan 0.000 0.483 23 F N 4.100 124.093 119.950 0.072 0.000 2.569 23 F HA 0.528 5.056 4.527 0.000 0.000 0.312 23 F C -2.288 173.484 175.800 -0.047 0.000 1.109 23 F CA -1.982 56.053 58.000 0.060 0.000 0.919 23 F CB 2.111 41.237 39.000 0.210 0.000 1.211 23 F HN 0.326 nan 8.300 nan 0.000 0.446 24 P HA 0.042 nan 4.420 nan 0.000 0.277 24 P C -0.308 176.978 177.300 -0.022 0.000 1.240 24 P CA -0.307 62.804 63.100 0.019 0.000 0.798 24 P CB 0.939 32.650 31.700 0.020 0.000 0.979 25 E N 1.413 121.574 120.200 -0.065 0.000 2.604 25 E HA -0.178 4.172 4.350 0.000 0.000 0.267 25 E C 0.210 176.779 176.600 -0.053 0.000 0.970 25 E CA 1.197 57.541 56.400 -0.093 0.000 0.956 25 E CB -0.080 29.576 29.700 -0.074 0.000 0.939 25 E HN 0.492 nan 8.360 nan 0.000 0.465 26 D N 1.380 121.744 120.400 -0.061 0.000 2.911 26 D HA -0.144 4.496 4.640 0.000 0.000 0.199 26 D C -0.497 175.818 176.300 0.025 0.000 1.041 26 D CA 1.027 55.018 54.000 -0.015 0.000 1.013 26 D CB -1.013 39.783 40.800 -0.007 0.000 1.093 26 D HN 0.395 nan 8.370 nan 0.000 0.431 27 T N 1.020 115.599 114.554 0.041 0.000 2.888 27 T HA 0.299 4.649 4.350 0.000 0.000 0.301 27 T C 0.457 175.260 174.700 0.173 0.000 1.001 27 T CA -0.052 62.123 62.100 0.124 0.000 1.147 27 T CB 1.724 70.725 68.868 0.223 0.000 0.931 27 T HN -0.125 nan 8.240 nan 0.000 0.541 28 V N 5.948 125.939 119.914 0.127 0.000 2.370 28 V HA 0.442 4.562 4.120 0.000 0.000 0.283 28 V C 0.076 176.195 176.094 0.042 0.000 1.023 28 V CA -0.646 61.715 62.300 0.103 0.000 0.857 28 V CB 1.225 33.079 31.823 0.052 0.000 0.985 28 V HN 0.744 nan 8.190 nan 0.000 0.443 29 I N 4.155 124.713 120.570 -0.021 0.000 2.378 29 I HA 0.393 4.563 4.170 0.000 0.000 0.291 29 I C 0.281 176.298 176.117 -0.166 0.000 0.992 29 I CA 0.028 61.213 61.300 -0.192 0.000 1.154 29 I CB 2.070 39.774 38.000 -0.493 0.000 1.315 29 I HN 0.544 nan 8.210 nan 0.000 0.448 30 T N 5.267 119.728 114.554 -0.156 0.000 2.875 30 T HA 0.470 4.820 4.350 0.000 0.000 0.284 30 T C -0.674 173.956 174.700 -0.116 0.000 0.995 30 T CA -0.325 61.732 62.100 -0.071 0.000 1.060 30 T CB 0.609 69.451 68.868 -0.043 0.000 0.967 30 T HN 0.178 nan 8.240 nan 0.000 0.476 31 Y N 1.143 121.403 120.300 -0.067 0.000 2.387 31 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 31 Y C 0.850 176.855 175.900 0.174 0.000 1.133 31 Y CA -0.977 57.164 58.100 0.068 0.000 1.152 31 Y CB 1.375 39.961 38.460 0.211 0.000 1.215 31 Y HN 0.207 nan 8.280 nan 0.000 0.466 32 K N 2.049 122.609 120.400 0.266 0.000 2.292 32 K HA 0.383 4.703 4.320 0.000 0.000 0.257 32 K C -1.032 175.642 176.600 0.124 0.000 0.940 32 K CA -0.633 55.767 56.287 0.189 0.000 0.811 32 K CB 1.635 34.189 32.500 0.090 0.000 1.120 32 K HN 0.722 nan 8.250 nan 0.000 0.428 33 c N 2.419 121.061 118.600 0.070 0.000 2.665 33 c HA 0.027 4.597 4.570 0.000 0.000 0.416 33 c C 1.105 175.198 174.090 0.005 0.000 1.305 33 c CA -0.196 56.089 56.329 -0.073 0.000 1.903 33 c CB -0.566 41.915 42.510 -0.049 0.000 2.704 33 c HN 0.697 nan 8.230 nan 0.000 0.629 34 E N 0.438 120.618 120.200 -0.032 0.000 2.351 34 E HA 0.143 4.493 4.350 0.000 0.000 0.255 34 E C 0.009 176.731 176.600 0.204 0.000 1.188 34 E CA -0.426 56.010 56.400 0.060 0.000 0.940 34 E CB 0.426 30.127 29.700 0.001 0.000 1.094 34 E HN 0.632 nan 8.360 nan 0.000 0.474 35 E N 0.195 120.491 120.200 0.159 0.000 2.568 35 E HA -0.123 4.227 4.350 0.000 0.000 0.262 35 E C -0.440 176.252 176.600 0.153 0.000 0.961 35 E CA 0.768 57.246 56.400 0.131 0.000 0.945 35 E CB 0.182 29.933 29.700 0.085 0.000 0.924 35 E HN 0.539 nan 8.360 nan 0.000 0.467 36 S N 0.761 116.487 115.700 0.043 0.000 3.228 36 S HA -0.228 4.242 4.470 0.000 0.000 0.282 36 S C -0.533 173.886 174.600 -0.302 0.000 1.286 36 S CA 0.887 59.015 58.200 -0.120 0.000 1.066 36 S CB -1.460 61.627 63.200 -0.188 0.000 1.277 36 S HN 0.485 nan 8.310 nan 0.000 0.661 37 F N 0.267 120.212 119.950 -0.009 0.000 2.540 37 F HA 0.675 5.202 4.527 0.000 0.000 0.317 37 F C 0.070 175.867 175.800 -0.004 0.000 1.104 37 F CA -0.861 57.126 58.000 -0.021 0.000 0.913 37 F CB 1.871 40.828 39.000 -0.072 0.000 1.170 37 F HN -0.064 nan 8.300 nan 0.000 0.450 38 V N 3.018 123.058 119.914 0.210 0.000 2.604 38 V HA 0.353 4.473 4.120 0.000 0.000 0.305 38 V C -0.456 175.684 176.094 0.077 0.000 1.043 38 V CA -1.378 61.015 62.300 0.154 0.000 0.888 38 V CB 1.888 33.846 31.823 0.225 0.000 0.995 38 V HN 0.692 nan 8.190 nan 0.000 0.429 39 K N 4.292 124.699 120.400 0.011 0.000 2.382 39 K HA 0.374 4.694 4.320 0.000 0.000 0.275 39 K C -0.646 175.789 176.600 -0.275 0.000 1.009 39 K CA -0.143 56.137 56.287 -0.012 0.000 0.970 39 K CB 0.830 33.436 32.500 0.177 0.000 0.934 39 K HN 0.570 nan 8.250 nan 0.000 0.479 40 I N 4.064 124.475 120.570 -0.266 0.000 2.337 40 I HA 0.118 4.288 4.170 0.000 0.000 0.291 40 I C -2.001 173.923 176.117 -0.322 0.000 1.046 40 I CA -2.526 58.444 61.300 -0.549 0.000 1.324 40 I CB 0.862 38.715 38.000 -0.245 0.000 1.409 40 I HN 0.456 nan 8.210 nan 0.000 0.494 41 P HA -0.002 nan 4.420 nan 0.000 0.264 41 P C 0.750 177.992 177.300 -0.097 0.000 1.183 41 P CA 0.608 63.603 63.100 -0.175 0.000 0.763 41 P CB 0.491 32.115 31.700 -0.127 0.000 0.807 42 G N 0.981 109.741 108.800 -0.068 0.000 2.137 42 G HA2 -0.204 3.756 3.960 0.000 0.000 0.237 42 G HA3 -0.204 3.756 3.960 0.000 0.000 0.237 42 G C -0.134 174.736 174.900 -0.049 0.000 1.002 42 G CA -0.321 44.751 45.100 -0.047 0.000 0.702 42 G HN 0.563 nan 8.290 nan 0.000 0.515 43 E N -0.336 119.828 120.200 -0.061 0.000 2.288 43 E HA 0.408 4.758 4.350 0.000 0.000 0.268 43 E C -0.099 176.416 176.600 -0.142 0.000 0.885 43 E CA -1.006 55.356 56.400 -0.062 0.000 0.767 43 E CB 1.591 31.292 29.700 0.002 0.000 1.220 43 E HN 0.262 nan 8.360 nan 0.000 0.427 44 K N 1.410 121.702 120.400 -0.180 0.000 2.382 44 K HA 0.015 4.335 4.320 0.000 0.000 0.275 44 K C 0.136 176.366 176.600 -0.616 0.000 1.009 44 K CA 0.261 56.381 56.287 -0.278 0.000 0.970 44 K CB 0.331 32.709 32.500 -0.203 0.000 0.934 44 K HN 0.430 nan 8.250 nan 0.000 0.479 45 D N -0.511 119.497 120.400 -0.654 0.000 2.563 45 D HA 0.021 4.661 4.640 0.000 0.000 0.237 45 D C -0.586 175.444 176.300 -0.450 0.000 1.282 45 D CA -0.425 52.922 54.000 -1.089 0.000 0.816 45 D CB 0.237 40.583 40.800 -0.757 0.000 1.066 45 D HN 0.295 nan 8.370 nan 0.000 0.501 46 S N -0.912 114.630 115.700 -0.263 0.000 2.607 46 S HA 0.771 5.241 4.470 0.000 0.000 0.273 46 S C -0.474 174.109 174.600 -0.028 0.000 1.148 46 S CA -0.578 57.595 58.200 -0.045 0.000 0.833 46 S CB 1.941 65.113 63.200 -0.046 0.000 1.130 46 S HN 0.402 nan 8.310 nan 0.000 0.470 47 V N -0.875 119.068 119.914 0.049 0.000 3.046 47 V HA 0.871 4.991 4.120 0.000 0.000 0.316 47 V C -0.558 175.657 176.094 0.202 0.000 1.104 47 V CA -0.982 61.372 62.300 0.090 0.000 1.006 47 V CB 1.484 33.337 31.823 0.049 0.000 1.058 47 V HN 1.132 nan 8.190 nan 0.000 0.440 48 I N 1.288 122.042 120.570 0.307 0.000 2.647 48 I HA 0.583 4.753 4.170 0.000 0.000 0.295 48 I C -0.562 175.694 176.117 0.231 0.000 1.078 48 I CA -0.544 60.922 61.300 0.278 0.000 1.048 48 I CB 1.721 39.788 38.000 0.111 0.000 1.239 48 I HN 1.073 nan 8.210 nan 0.000 0.421 49 c N 8.577 127.140 118.600 -0.061 0.000 2.442 49 c HA 0.536 5.106 4.570 0.000 0.000 0.362 49 c C 0.099 174.035 174.090 -0.257 0.000 1.242 49 c CA -0.565 55.442 56.329 -0.538 0.000 1.741 49 c CB -1.885 40.145 42.510 -0.801 0.000 2.378 49 c HN 0.633 nan 8.230 nan 0.000 0.549 50 L N 5.706 126.803 121.223 -0.209 0.000 2.492 50 L HA 0.579 4.919 4.340 0.000 0.000 0.263 50 L C 0.474 177.268 176.870 -0.128 0.000 1.062 50 L CA -0.937 53.832 54.840 -0.118 0.000 0.817 50 L CB 0.117 42.141 42.059 -0.059 0.000 1.441 50 L HN 0.367 nan 8.230 nan 0.000 0.493 51 K N 0.964 121.316 120.400 -0.081 0.000 2.485 51 K HA 0.168 4.488 4.320 0.000 0.000 0.277 51 K C 0.920 177.478 176.600 -0.069 0.000 0.990 51 K CA 0.880 57.125 56.287 -0.069 0.000 0.994 51 K CB 0.029 32.502 32.500 -0.045 0.000 0.906 51 K HN 0.921 nan 8.250 nan 0.000 0.488 52 G N 0.752 109.513 108.800 -0.065 0.000 2.157 52 G HA2 -0.343 3.617 3.960 0.000 0.000 0.248 52 G HA3 -0.343 3.617 3.960 0.000 0.000 0.248 52 G C 0.159 175.016 174.900 -0.071 0.000 0.979 52 G CA 0.800 45.867 45.100 -0.054 0.000 0.650 52 G HN 1.044 nan 8.290 nan 0.000 0.529 53 S N -1.539 114.093 115.700 -0.114 0.000 3.858 53 S HA -0.225 4.245 4.470 0.000 0.000 0.356 53 S C 0.004 174.497 174.600 -0.179 0.000 1.013 53 S CA 2.118 60.223 58.200 -0.158 0.000 1.083 53 S CB -1.379 61.767 63.200 -0.090 0.000 0.883 53 S HN 1.606 nan 8.310 nan 0.000 0.475 54 Q N 0.156 119.835 119.800 -0.202 0.000 2.337 54 Q HA 0.580 4.920 4.340 0.000 0.000 0.270 54 Q C -0.900 175.005 176.000 -0.159 0.000 1.043 54 Q CA -0.848 54.883 55.803 -0.120 0.000 0.794 54 Q CB 0.989 29.704 28.738 -0.039 0.000 1.281 54 Q HN 0.586 nan 8.270 nan 0.000 0.446 55 W N 1.625 122.926 121.300 0.001 0.000 2.313 55 W HA 0.263 4.923 4.660 0.000 0.000 0.328 55 W C 0.785 177.297 176.519 -0.013 0.000 1.197 55 W CA -0.431 56.908 57.345 -0.010 0.000 1.235 55 W CB 1.171 30.624 29.460 -0.011 0.000 1.158 55 W HN 0.567 nan 8.180 nan 0.000 0.578 56 S N 1.181 117.044 115.700 0.271 0.000 2.584 56 S HA 0.115 4.585 4.470 0.000 0.000 0.270 56 S C -0.102 174.562 174.600 0.107 0.000 1.346 56 S CA -0.885 57.397 58.200 0.137 0.000 1.018 56 S CB 0.717 63.974 63.200 0.095 0.000 0.899 56 S HN 0.400 nan 8.310 nan 0.000 0.542 57 D N 0.565 120.994 120.400 0.048 0.000 2.362 57 D HA 0.398 5.038 4.640 0.000 0.000 0.242 57 D C -0.261 176.019 176.300 -0.033 0.000 1.132 57 D CA 0.142 54.149 54.000 0.011 0.000 0.907 57 D CB 1.034 41.835 40.800 0.003 0.000 1.195 57 D HN 0.604 nan 8.370 nan 0.000 0.429 58 I N 0.692 121.219 120.570 -0.071 0.000 2.692 58 I HA 0.152 4.322 4.170 0.000 0.000 0.293 58 I C -1.283 174.773 176.117 -0.102 0.000 1.200 58 I CA -0.588 60.636 61.300 -0.127 0.000 1.036 58 I CB 2.013 39.866 38.000 -0.245 0.000 1.258 58 I HN 0.113 nan 8.210 nan 0.000 0.421 59 E N 4.812 124.973 120.200 -0.064 0.000 2.222 59 E HA 0.353 4.703 4.350 0.000 0.000 0.267 59 E C -1.060 175.561 176.600 0.036 0.000 0.963 59 E CA -0.602 55.783 56.400 -0.025 0.000 0.837 59 E CB 1.186 30.879 29.700 -0.012 0.000 1.183 59 E HN 0.430 nan 8.360 nan 0.000 0.403 60 E N 1.412 121.610 120.200 -0.003 0.000 2.608 60 E HA -0.049 4.301 4.350 0.000 0.000 0.259 60 E C -0.122 176.505 176.600 0.045 0.000 0.951 60 E CA 0.514 56.891 56.400 -0.039 0.000 0.945 60 E CB 0.070 29.715 29.700 -0.092 0.000 0.916 60 E HN 0.453 nan 8.360 nan 0.000 0.477 61 F N -0.378 119.496 119.950 -0.126 0.000 2.772 61 F HA 0.391 4.918 4.527 0.000 0.000 0.316 61 F C -0.338 175.416 175.800 -0.077 0.000 1.114 61 F CA -0.986 56.952 58.000 -0.104 0.000 1.191 61 F CB -0.098 38.828 39.000 -0.124 0.000 1.065 61 F HN 0.171 nan 8.300 nan 0.000 0.534 62 c N 0.789 119.107 118.600 -0.470 0.000 2.529 62 c HA 0.655 5.225 4.570 0.000 0.000 0.329 62 c C -0.236 173.914 174.090 0.099 0.000 1.194 62 c CA -0.580 55.586 56.329 -0.272 0.000 1.779 62 c CB 1.006 43.221 42.510 -0.492 0.000 2.322 62 c HN 0.625 nan 8.230 nan 0.000 0.500 63 N N -0.323 118.579 118.700 0.336 0.000 2.494 63 N HA 0.567 5.307 4.740 0.000 0.000 0.270 63 N C -1.387 174.230 175.510 0.178 0.000 1.285 63 N CA -0.767 52.499 53.050 0.360 0.000 0.812 63 N CB 0.909 39.575 38.487 0.299 0.000 1.557 63 N HN 0.536 nan 8.380 nan 0.000 0.487 64 R N 0.327 120.635 120.500 -0.319 0.000 2.983 64 R HA -0.117 4.224 4.340 0.000 0.000 0.272 64 R C -1.369 174.848 176.300 -0.138 0.000 0.926 64 R CA 0.290 56.242 56.100 -0.247 0.000 0.667 64 R CB -2.377 27.797 30.300 -0.210 0.000 1.540 64 R HN 0.539 nan 8.270 nan 0.000 0.467 65 S N -1.060 114.544 115.700 -0.160 0.000 2.607 65 S HA 0.672 5.142 4.470 0.000 0.000 0.273 65 S C 0.181 174.695 174.600 -0.145 0.000 1.148 65 S CA -0.436 57.677 58.200 -0.145 0.000 0.833 65 S CB 1.661 64.820 63.200 -0.069 0.000 1.130 65 S HN 0.400 nan 8.310 nan 0.000 0.470 66 c N 1.723 120.221 118.600 -0.170 0.000 2.480 66 c HA 0.604 5.174 4.570 0.000 0.000 0.358 66 c C 0.755 174.898 174.090 0.089 0.000 1.309 66 c CA -0.257 55.916 56.329 -0.259 0.000 2.465 66 c CB 0.145 42.109 42.510 -0.909 0.000 2.379 66 c HN 0.996 nan 8.230 nan 0.000 0.642 67 E N -0.072 120.207 120.200 0.132 0.000 2.369 67 E HA 0.269 4.619 4.350 0.000 0.000 0.255 67 E C -0.558 176.387 176.600 0.573 0.000 1.172 67 E CA -0.263 56.317 56.400 0.300 0.000 0.932 67 E CB 0.357 30.180 29.700 0.206 0.000 1.040 67 E HN 0.386 nan 8.360 nan 0.000 0.454 68 V N 3.632 123.828 119.914 0.470 0.000 2.540 68 V HA 0.030 4.150 4.120 0.000 0.000 0.297 68 V C -2.025 174.177 176.094 0.179 0.000 1.024 68 V CA -1.124 61.429 62.300 0.421 0.000 1.105 68 V CB 0.147 32.157 31.823 0.312 0.000 0.938 68 V HN 0.599 nan 8.190 nan 0.000 0.482 69 P HA -0.018 nan 4.420 nan 0.000 0.263 69 P C 0.095 177.299 177.300 -0.159 0.000 1.168 69 P CA 0.415 63.153 63.100 -0.604 0.000 0.759 69 P CB 0.065 31.210 31.700 -0.926 0.000 0.782 70 T N 3.579 118.085 114.554 -0.080 0.000 2.932 70 T HA 0.048 4.398 4.350 0.000 0.000 0.312 70 T C 0.658 175.355 174.700 -0.005 0.000 1.071 70 T CA -0.350 61.749 62.100 -0.002 0.000 1.128 70 T CB 0.270 69.148 68.868 0.017 0.000 0.984 70 T HN 0.285 nan 8.240 nan 0.000 0.549 71 R N 2.435 122.939 120.500 0.007 0.000 2.351 71 R HA 0.169 4.509 4.340 0.000 0.000 0.318 71 R C -0.558 175.726 176.300 -0.027 0.000 1.055 71 R CA -0.062 56.042 56.100 0.007 0.000 0.968 71 R CB -0.206 30.100 30.300 0.010 0.000 0.974 71 R HN 0.541 nan 8.270 nan 0.000 0.439 72 L N 4.327 125.525 121.223 -0.042 0.000 2.322 72 L HA 0.265 4.605 4.340 0.000 0.000 0.279 72 L C 1.232 178.017 176.870 -0.142 0.000 1.036 72 L CA -0.742 54.019 54.840 -0.132 0.000 0.807 72 L CB 1.438 43.348 42.059 -0.248 0.000 1.226 72 L HN 0.590 nan 8.230 nan 0.000 0.433 73 N N 0.485 119.080 118.700 -0.175 0.000 2.446 73 N HA -0.090 4.650 4.740 0.000 0.000 0.179 73 N C 1.495 176.706 175.510 -0.497 0.000 1.054 73 N CA 1.061 54.009 53.050 -0.170 0.000 0.905 73 N CB 0.311 38.777 38.487 -0.035 0.000 0.973 73 N HN 0.707 nan 8.380 nan 0.000 0.448 74 S N -0.569 114.694 115.700 -0.727 0.000 2.483 74 S HA 0.421 4.891 4.470 0.000 0.000 0.221 74 S C 0.770 174.931 174.600 -0.732 0.000 1.030 74 S CA -0.237 57.114 58.200 -1.414 0.000 0.925 74 S CB 0.485 63.138 63.200 -0.913 0.000 0.795 74 S HN 0.222 nan 8.310 nan 0.000 0.511 75 A N 1.436 124.032 122.820 -0.373 0.000 2.475 75 A HA 0.758 5.078 4.320 0.000 0.000 0.301 75 A C -0.407 177.269 177.584 0.153 0.000 1.059 75 A CA -0.548 51.459 52.037 -0.050 0.000 0.710 75 A CB 1.637 20.692 19.000 0.091 0.000 1.288 75 A HN 0.618 nan 8.150 nan 0.000 0.408 76 S N 1.351 117.174 115.700 0.204 0.000 2.501 76 S HA 0.675 5.145 4.470 0.000 0.000 0.301 76 S C -0.429 174.207 174.600 0.060 0.000 1.096 76 S CA -0.708 57.580 58.200 0.148 0.000 1.063 76 S CB 1.089 64.318 63.200 0.049 0.000 1.042 76 S HN 0.754 nan 8.310 nan 0.000 0.494 77 L N 2.612 123.722 121.223 -0.189 0.000 2.525 77 L HA 0.239 4.579 4.340 0.000 0.000 0.278 77 L C 0.729 177.518 176.870 -0.136 0.000 1.218 77 L CA 0.807 55.374 54.840 -0.455 0.000 0.878 77 L CB -0.136 41.678 42.059 -0.408 0.000 1.127 77 L HN 0.736 nan 8.230 nan 0.000 0.492 78 K N 2.276 122.647 120.400 -0.048 0.000 2.168 78 K HA 0.136 4.456 4.320 0.000 0.000 0.258 78 K C -0.247 176.362 176.600 0.015 0.000 1.010 78 K CA -0.677 55.638 56.287 0.046 0.000 0.929 78 K CB 0.713 33.283 32.500 0.116 0.000 0.998 78 K HN 0.497 nan 8.250 nan 0.000 0.479 79 Q N 2.156 121.913 119.800 -0.071 0.000 2.332 79 Q HA 0.051 4.391 4.340 0.000 0.000 0.263 79 Q C -1.847 173.926 176.000 -0.380 0.000 0.979 79 Q CA -0.817 54.886 55.803 -0.167 0.000 0.885 79 Q CB 0.829 29.504 28.738 -0.106 0.000 1.218 79 Q HN 0.214 nan 8.270 nan 0.000 0.405 80 P HA 0.044 nan 4.420 nan 0.000 0.275 80 P C -0.236 176.904 177.300 -0.267 0.000 1.310 80 P CA 0.331 63.219 63.100 -0.354 0.000 0.904 80 P CB 0.248 31.778 31.700 -0.284 0.000 1.381 81 Y N 0.100 120.403 120.300 0.006 0.000 2.256 81 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 81 Y C 2.393 178.317 175.900 0.041 0.000 1.155 81 Y CA 0.543 58.673 58.100 0.050 0.000 1.203 81 Y CB -1.287 37.123 38.460 -0.082 0.000 0.980 81 Y HN -0.078 nan 8.280 nan 0.000 0.530 82 I N 0.579 121.196 120.570 0.080 0.000 2.700 82 I HA -0.229 3.941 4.170 0.000 0.000 0.261 82 I C 1.828 177.982 176.117 0.061 0.000 1.219 82 I CA 1.875 63.198 61.300 0.038 0.000 1.463 82 I CB -0.049 37.947 38.000 -0.007 0.000 1.092 82 I HN 0.412 nan 8.210 nan 0.000 0.452 83 T N -3.254 111.335 114.554 0.058 0.000 3.085 83 T HA 0.257 4.607 4.350 0.000 0.000 0.264 83 T C 0.548 175.284 174.700 0.060 0.000 1.019 83 T CA -0.461 61.667 62.100 0.047 0.000 0.910 83 T CB 0.064 68.938 68.868 0.010 0.000 1.059 83 T HN 0.290 nan 8.240 nan 0.000 0.542 84 Q N 1.486 121.357 119.800 0.119 0.000 2.193 84 Q HA 0.547 4.887 4.340 0.000 0.000 0.246 84 Q C 0.198 176.153 176.000 -0.075 0.000 0.959 84 Q CA -0.497 55.322 55.803 0.026 0.000 0.904 84 Q CB 1.133 29.902 28.738 0.052 0.000 1.238 84 Q HN 0.572 nan 8.270 nan 0.000 0.469 85 N N -1.456 117.031 118.700 -0.356 0.000 2.067 85 N HA 0.006 4.746 4.740 0.000 0.000 0.227 85 N C -1.046 174.130 175.510 -0.557 0.000 1.348 85 N CA -0.336 52.514 53.050 -0.335 0.000 0.879 85 N CB 0.372 38.834 38.487 -0.041 0.000 1.109 85 N HN 0.493 nan 8.380 nan 0.000 0.501 86 Y N 1.233 121.059 120.300 -0.790 0.000 2.454 86 Y HA 0.466 5.017 4.550 0.000 0.000 0.345 86 Y C -1.164 174.382 175.900 -0.590 0.000 0.970 86 Y CA -1.019 56.783 58.100 -0.496 0.000 1.204 86 Y CB 0.230 38.556 38.460 -0.224 0.000 1.122 86 Y HN -0.058 nan 8.280 nan 0.000 0.514 87 F N 8.329 128.095 119.950 -0.307 0.000 2.584 87 F HA 0.323 4.850 4.527 0.000 0.000 0.328 87 F C -2.282 173.250 175.800 -0.447 0.000 1.407 87 F CA -2.316 55.518 58.000 -0.276 0.000 1.145 87 F CB 0.510 39.538 39.000 0.046 0.000 1.440 87 F HN 0.417 nan 8.300 nan 0.000 0.580 88 P HA -0.037 nan 4.420 nan 0.000 0.269 88 P C 0.245 177.416 177.300 -0.215 0.000 1.217 88 P CA 0.090 62.984 63.100 -0.343 0.000 0.783 88 P CB 1.225 32.724 31.700 -0.336 0.000 0.898 89 V N 1.523 121.329 119.914 -0.180 0.000 2.644 89 V HA 0.170 4.290 4.120 0.000 0.000 0.305 89 V C 1.880 177.907 176.094 -0.112 0.000 1.053 89 V CA 2.149 64.350 62.300 -0.164 0.000 1.186 89 V CB -0.749 30.997 31.823 -0.127 0.000 0.895 89 V HN 1.109 nan 8.190 nan 0.000 0.490 90 G N 3.618 112.354 108.800 -0.107 0.000 2.232 90 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 90 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 90 G C 0.338 175.227 174.900 -0.018 0.000 0.996 90 G CA -0.008 45.061 45.100 -0.052 0.000 0.626 90 G HN 0.770 nan 8.290 nan 0.000 0.509 91 T N 1.361 115.903 114.554 -0.020 0.000 2.867 91 T HA 0.418 4.768 4.350 0.000 0.000 0.297 91 T C 0.270 175.053 174.700 0.138 0.000 0.989 91 T CA 0.833 62.981 62.100 0.079 0.000 1.159 91 T CB 1.918 70.885 68.868 0.164 0.000 0.928 91 T HN 1.348 nan 8.240 nan 0.000 0.538 92 V N 5.730 125.697 119.914 0.089 0.000 2.448 92 V HA 0.789 4.909 4.120 0.000 0.000 0.295 92 V C -0.201 175.767 176.094 -0.211 0.000 1.025 92 V CA -0.734 61.572 62.300 0.011 0.000 0.859 92 V CB 1.353 33.163 31.823 -0.022 0.000 0.988 92 V HN 0.761 nan 8.190 nan 0.000 0.431 93 V N 3.263 122.916 119.914 -0.436 0.000 2.994 93 V HA 0.785 4.905 4.120 0.000 0.000 0.318 93 V C -0.420 175.137 176.094 -0.896 0.000 1.085 93 V CA -0.610 61.026 62.300 -1.107 0.000 0.998 93 V CB 1.769 32.960 31.823 -1.054 0.000 1.063 93 V HN 1.114 nan 8.190 nan 0.000 0.447 94 E N 0.848 120.395 120.200 -1.090 0.000 2.212 94 E HA 0.557 4.907 4.350 0.000 0.000 0.268 94 E C -1.863 174.528 176.600 -0.349 0.000 0.902 94 E CA -0.700 55.441 56.400 -0.433 0.000 0.779 94 E CB 1.916 31.535 29.700 -0.135 0.000 1.172 94 E HN 0.747 nan 8.360 nan 0.000 0.409 95 Y N 1.065 121.219 120.300 -0.243 0.000 2.534 95 Y HA 0.337 4.887 4.550 0.000 0.000 0.329 95 Y C 0.053 175.944 175.900 -0.015 0.000 1.154 95 Y CA -0.507 57.536 58.100 -0.094 0.000 1.192 95 Y CB 1.686 40.143 38.460 -0.005 0.000 1.275 95 Y HN 0.522 nan 8.280 nan 0.000 0.491 96 E N -0.245 120.088 120.200 0.222 0.000 2.340 96 E HA 0.500 4.850 4.350 0.000 0.000 0.273 96 E C -1.571 175.127 176.600 0.163 0.000 0.891 96 E CA -0.926 55.568 56.400 0.156 0.000 0.757 96 E CB 1.361 31.111 29.700 0.083 0.000 1.231 96 E HN 0.501 nan 8.360 nan 0.000 0.439 97 c N 2.243 120.921 118.600 0.130 0.000 2.662 97 c HA 0.231 4.801 4.570 0.000 0.000 0.420 97 c C 0.952 175.071 174.090 0.048 0.000 1.314 97 c CA -0.260 56.121 56.329 0.087 0.000 1.963 97 c CB -0.672 41.902 42.510 0.105 0.000 2.686 97 c HN 0.648 nan 8.230 nan 0.000 0.609 98 R N 2.441 122.936 120.500 -0.009 0.000 2.531 98 R HA 0.434 4.774 4.340 0.000 0.000 0.260 98 R C -2.480 173.883 176.300 0.104 0.000 1.144 98 R CA -0.867 55.238 56.100 0.008 0.000 1.171 98 R CB 0.272 30.523 30.300 -0.082 0.000 1.199 98 R HN 0.473 nan 8.270 nan 0.000 0.594 99 P HA 0.216 nan 4.420 nan 0.000 0.299 99 P C -1.078 176.134 177.300 -0.147 0.000 1.323 99 P CA -0.634 62.445 63.100 -0.036 0.000 0.896 99 P CB 1.663 33.317 31.700 -0.077 0.000 1.081 100 G N 2.342 110.738 108.800 -0.672 0.000 3.628 100 G HA2 0.458 4.418 3.960 0.000 0.000 0.328 100 G HA3 0.458 4.418 3.960 0.000 0.000 0.328 100 G C -1.127 173.455 174.900 -0.529 0.000 1.200 100 G CA -0.144 44.610 45.100 -0.577 0.000 1.364 100 G HN 0.344 nan 8.290 nan 0.000 0.503 101 Y N 0.580 120.759 120.300 -0.201 0.000 2.549 101 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 101 Y C 0.716 176.576 175.900 -0.067 0.000 1.053 101 Y CA -1.226 56.817 58.100 -0.095 0.000 1.105 101 Y CB 2.225 40.648 38.460 -0.062 0.000 1.258 101 Y HN 0.478 nan 8.280 nan 0.000 0.478 102 R N 0.537 121.102 120.500 0.110 0.000 2.836 102 R HA 0.610 4.950 4.340 0.000 0.000 0.269 102 R C -1.069 175.282 176.300 0.084 0.000 1.010 102 R CA -1.318 54.824 56.100 0.070 0.000 0.930 102 R CB 1.323 31.638 30.300 0.024 0.000 1.218 102 R HN 0.446 nan 8.270 nan 0.000 0.473 103 R N 1.234 121.783 120.500 0.081 0.000 2.590 103 R HA 0.004 4.344 4.340 0.000 0.000 0.274 103 R C -0.376 175.970 176.300 0.077 0.000 1.061 103 R CA 0.018 56.177 56.100 0.099 0.000 1.081 103 R CB 0.565 30.919 30.300 0.090 0.000 0.984 103 R HN 0.658 nan 8.270 nan 0.000 0.448 104 E N 4.820 125.075 120.200 0.091 0.000 2.042 104 E HA 0.238 4.588 4.350 0.000 0.000 0.260 104 E C -1.869 174.774 176.600 0.072 0.000 0.975 104 E CA -2.170 54.270 56.400 0.068 0.000 0.799 104 E CB 0.929 30.666 29.700 0.062 0.000 1.131 104 E HN 0.228 nan 8.360 nan 0.000 0.423 105 P HA -0.268 nan 4.420 nan 0.000 0.218 105 P C 1.074 178.397 177.300 0.039 0.000 1.150 105 P CA 1.698 64.824 63.100 0.043 0.000 0.841 105 P CB 0.124 31.842 31.700 0.030 0.000 0.784 106 S N -1.979 113.743 115.700 0.038 0.000 2.507 106 S HA -0.034 4.436 4.470 0.000 0.000 0.235 106 S C 0.691 175.314 174.600 0.039 0.000 0.988 106 S CA 0.414 58.633 58.200 0.031 0.000 0.944 106 S CB -1.002 62.214 63.200 0.026 0.000 0.762 106 S HN 0.027 nan 8.310 nan 0.000 0.526 107 L N 1.319 122.578 121.223 0.061 0.000 2.334 107 L HA 0.543 4.883 4.340 0.000 0.000 0.273 107 L C 0.257 177.166 176.870 0.065 0.000 1.013 107 L CA -0.755 54.133 54.840 0.080 0.000 0.816 107 L CB 1.797 43.936 42.059 0.133 0.000 1.278 107 L HN 0.053 nan 8.230 nan 0.000 0.431 108 S N 2.236 117.943 115.700 0.011 0.000 2.545 108 S HA 0.377 4.847 4.470 0.000 0.000 0.275 108 S C -1.946 172.460 174.600 -0.322 0.000 1.299 108 S CA -1.117 57.025 58.200 -0.096 0.000 1.048 108 S CB 0.855 63.999 63.200 -0.094 0.000 0.938 108 S HN 0.465 nan 8.310 nan 0.000 0.496 109 P HA 0.315 nan 4.420 nan 0.000 0.243 109 P C -0.829 175.970 177.300 -0.834 0.000 1.672 109 P CA -0.148 62.222 63.100 -1.216 0.000 1.000 109 P CB -0.142 31.259 31.700 -0.499 0.000 1.562 110 K N 0.276 120.354 120.400 -0.536 0.000 2.259 110 K HA 0.623 4.943 4.320 0.000 0.000 0.249 110 K C -0.532 175.950 176.600 -0.197 0.000 0.942 110 K CA -0.817 55.291 56.287 -0.298 0.000 0.816 110 K CB 2.173 34.551 32.500 -0.202 0.000 1.155 110 K HN 0.022 nan 8.250 nan 0.000 0.428 111 L N 1.370 122.518 121.223 -0.125 0.000 2.362 111 L HA 0.506 4.846 4.340 0.000 0.000 0.271 111 L C -0.623 176.330 176.870 0.138 0.000 1.002 111 L CA -0.739 54.103 54.840 0.003 0.000 0.818 111 L CB 2.492 44.525 42.059 -0.044 0.000 1.298 111 L HN 0.647 nan 8.230 nan 0.000 0.420 112 T N 0.438 115.142 114.554 0.250 0.000 2.856 112 T HA 0.164 4.514 4.350 0.000 0.000 0.283 112 T C -0.645 174.154 174.700 0.166 0.000 1.008 112 T CA -0.338 61.894 62.100 0.220 0.000 0.997 112 T CB 1.746 70.652 68.868 0.063 0.000 0.992 112 T HN 0.606 nan 8.240 nan 0.000 0.454 113 c N 5.829 124.329 118.600 -0.166 0.000 2.555 113 c HA 0.502 5.072 4.570 0.000 0.000 0.385 113 c C 0.099 173.991 174.090 -0.330 0.000 1.296 113 c CA -0.690 55.233 56.329 -0.677 0.000 1.757 113 c CB -2.116 39.846 42.510 -0.913 0.000 2.445 113 c HN 0.594 nan 8.230 nan 0.000 0.571 114 L N 5.467 126.521 121.223 -0.283 0.000 2.456 114 L HA 0.288 4.628 4.340 0.000 0.000 0.257 114 L C 1.575 178.342 176.870 -0.171 0.000 1.162 114 L CA 0.419 55.159 54.840 -0.167 0.000 0.808 114 L CB 0.222 42.213 42.059 -0.114 0.000 1.136 114 L HN 0.737 nan 8.230 nan 0.000 0.466 115 Q N 0.705 120.435 119.800 -0.118 0.000 2.197 115 Q HA -0.232 4.108 4.340 0.000 0.000 0.207 115 Q C 1.026 176.957 176.000 -0.114 0.000 0.984 115 Q CA 2.007 57.747 55.803 -0.104 0.000 0.869 115 Q CB -0.066 28.629 28.738 -0.072 0.000 0.906 115 Q HN 0.738 nan 8.270 nan 0.000 0.426 116 N N -0.109 118.524 118.700 -0.112 0.000 2.449 116 N HA -0.012 4.728 4.740 0.000 0.000 0.191 116 N C -0.236 175.190 175.510 -0.139 0.000 1.161 116 N CA 0.292 53.278 53.050 -0.106 0.000 0.863 116 N CB 0.010 38.449 38.487 -0.080 0.000 0.980 116 N HN 0.204 nan 8.380 nan 0.000 0.458 117 L N -1.949 119.158 121.223 -0.192 0.000 3.730 117 L HA -0.283 4.057 4.340 0.000 0.000 0.410 117 L C -0.830 175.871 176.870 -0.282 0.000 1.234 117 L CA 0.759 55.450 54.840 -0.248 0.000 0.911 117 L CB -1.667 40.275 42.059 -0.195 0.000 1.942 117 L HN 0.370 nan 8.230 nan 0.000 0.860 118 K N -1.093 119.132 120.400 -0.292 0.000 2.426 118 K HA 0.499 4.819 4.320 0.000 0.000 0.251 118 K C -0.712 175.709 176.600 -0.297 0.000 0.941 118 K CA -0.766 55.373 56.287 -0.246 0.000 0.808 118 K CB 1.425 33.866 32.500 -0.097 0.000 1.265 118 K HN 0.016 nan 8.250 nan 0.000 0.432 119 W N 1.811 123.079 121.300 -0.053 0.000 2.202 119 W HA 0.116 4.776 4.660 0.000 0.000 0.332 119 W C 0.833 177.324 176.519 -0.047 0.000 1.263 119 W CA -0.253 57.054 57.345 -0.063 0.000 1.223 119 W CB 0.721 30.140 29.460 -0.068 0.000 1.128 119 W HN 0.558 nan 8.180 nan 0.000 0.573 120 S N 0.661 116.497 115.700 0.227 0.000 2.580 120 S HA 0.085 4.555 4.470 0.000 0.000 0.261 120 S C 0.163 174.822 174.600 0.098 0.000 1.366 120 S CA -0.800 57.467 58.200 0.112 0.000 0.996 120 S CB 0.012 63.263 63.200 0.085 0.000 0.902 120 S HN 0.421 nan 8.310 nan 0.000 0.566 121 T N 1.912 116.500 114.554 0.057 0.000 2.928 121 T HA 0.432 4.782 4.350 0.000 0.000 0.305 121 T C 0.474 175.202 174.700 0.046 0.000 1.035 121 T CA 0.220 62.345 62.100 0.042 0.000 1.145 121 T CB 0.153 69.036 68.868 0.026 0.000 0.963 121 T HN 0.916 nan 8.240 nan 0.000 0.545 122 A N 3.141 125.979 122.820 0.030 0.000 2.363 122 A HA 0.627 4.947 4.320 0.000 0.000 0.270 122 A C 0.362 177.956 177.584 0.016 0.000 1.121 122 A CA -0.686 51.365 52.037 0.024 0.000 0.800 122 A CB 0.160 19.136 19.000 -0.041 0.000 1.052 122 A HN 0.864 nan 8.150 nan 0.000 0.493 123 V N -0.115 119.839 119.914 0.066 0.000 3.113 123 V HA 0.672 4.792 4.120 0.000 0.000 0.316 123 V C -0.293 175.737 176.094 -0.106 0.000 1.125 123 V CA -0.947 61.372 62.300 0.032 0.000 1.026 123 V CB 1.650 33.536 31.823 0.106 0.000 1.080 123 V HN 0.718 nan 8.190 nan 0.000 0.444 124 E N 1.709 121.841 120.200 -0.113 0.000 2.346 124 E HA 0.255 4.605 4.350 0.000 0.000 0.317 124 E C 0.429 176.929 176.600 -0.167 0.000 1.404 124 E CA -0.034 56.237 56.400 -0.215 0.000 1.534 124 E CB -0.642 28.995 29.700 -0.104 0.000 1.309 124 E HN 0.738 nan 8.360 nan 0.000 0.499 125 F N -2.295 117.623 119.950 -0.053 0.000 2.502 125 F HA 0.069 4.596 4.527 0.000 0.000 0.298 125 F C 0.565 176.356 175.800 -0.015 0.000 1.111 125 F CA -0.641 57.337 58.000 -0.036 0.000 1.445 125 F CB -0.139 38.830 39.000 -0.053 0.000 1.081 125 F HN 0.017 nan 8.300 nan 0.000 0.558 126 c N 4.445 122.871 118.600 -0.291 0.000 2.321 126 c HA 0.410 4.980 4.570 0.000 0.000 0.323 126 c C 0.255 174.345 174.090 0.001 0.000 1.191 126 c CA -1.465 54.818 56.329 -0.078 0.000 1.455 126 c CB -0.275 42.148 42.510 -0.145 0.000 2.083 126 c HN 0.400 nan 8.230 nan 0.000 0.442 127 K N 2.398 122.847 120.400 0.082 0.000 2.132 127 K HA 0.511 4.831 4.320 0.000 0.000 0.241 127 K C -0.561 176.101 176.600 0.103 0.000 1.000 127 K CA -0.590 55.755 56.287 0.095 0.000 0.911 127 K CB 1.338 33.857 32.500 0.031 0.000 1.093 127 K HN 0.432 nan 8.250 nan 0.000 0.460 128 K N 1.599 121.994 120.400 -0.008 0.000 2.368 128 K HA 0.070 4.390 4.320 0.000 0.000 0.282 128 K C -0.199 176.319 176.600 -0.137 0.000 1.035 128 K CA 0.057 56.221 56.287 -0.206 0.000 0.973 128 K CB 0.777 33.202 32.500 -0.125 0.000 0.957 128 K HN 0.371 nan 8.250 nan 0.000 0.474 129 K N 0.870 121.147 120.400 -0.205 0.000 2.230 129 K HA 0.037 4.357 4.320 0.000 0.000 0.253 129 K C 0.131 176.667 176.600 -0.107 0.000 1.008 129 K CA 0.004 56.203 56.287 -0.146 0.000 0.910 129 K CB 0.872 33.250 32.500 -0.203 0.000 0.994 129 K HN 0.537 nan 8.250 nan 0.000 0.495 130 S N 0.706 116.348 115.700 -0.097 0.000 2.501 130 S HA 0.297 4.767 4.470 0.000 0.000 0.301 130 S C -0.112 174.401 174.600 -0.145 0.000 1.096 130 S CA -1.009 57.134 58.200 -0.095 0.000 1.063 130 S CB 0.865 64.037 63.200 -0.047 0.000 1.042 130 S HN 0.589 nan 8.310 nan 0.000 0.494 131 c N 3.936 122.391 118.600 -0.241 0.000 2.480 131 c HA 0.573 5.144 4.570 0.000 0.000 0.358 131 c C -2.002 172.014 174.090 -0.123 0.000 1.309 131 c CA -0.936 55.154 56.329 -0.398 0.000 2.465 131 c CB 0.056 41.885 42.510 -1.136 0.000 2.379 131 c HN 0.741 nan 8.230 nan 0.000 0.642 132 P HA 0.063 nan 4.420 nan 0.000 0.272 132 P C -0.506 177.015 177.300 0.369 0.000 1.223 132 P CA -0.056 63.141 63.100 0.163 0.000 0.784 132 P CB 0.293 32.104 31.700 0.186 0.000 0.923 133 N N 2.880 121.716 118.700 0.227 0.000 2.359 133 N HA -0.059 4.681 4.740 0.000 0.000 0.261 133 N C -1.425 174.208 175.510 0.204 0.000 1.267 133 N CA -0.792 52.377 53.050 0.197 0.000 0.864 133 N CB -0.171 38.377 38.487 0.100 0.000 1.063 133 N HN 0.198 nan 8.380 nan 0.000 0.474 134 P HA 0.025 nan 4.420 nan 0.000 0.218 134 P C 0.667 177.903 177.300 -0.105 0.000 1.148 134 P CA 1.392 64.415 63.100 -0.129 0.000 0.822 134 P CB -0.126 31.442 31.700 -0.220 0.000 0.784 135 G N -1.142 107.634 108.800 -0.041 0.000 2.503 135 G HA2 -0.149 3.811 3.960 0.000 0.000 0.235 135 G HA3 -0.149 3.811 3.960 0.000 0.000 0.235 135 G C -0.801 174.058 174.900 -0.068 0.000 1.179 135 G CA -0.140 44.931 45.100 -0.048 0.000 0.944 135 G HN 0.349 nan 8.290 nan 0.000 0.580 136 E N -1.025 119.121 120.200 -0.089 0.000 2.392 136 E HA 0.710 5.060 4.350 0.000 0.000 0.279 136 E C -0.875 175.649 176.600 -0.128 0.000 0.964 136 E CA -0.575 55.769 56.400 -0.094 0.000 0.777 136 E CB 1.713 31.371 29.700 -0.070 0.000 1.249 136 E HN 0.669 nan 8.360 nan 0.000 0.449 137 I N 2.090 122.579 120.570 -0.135 0.000 2.362 137 I HA 0.415 4.585 4.170 0.000 0.000 0.289 137 I C 0.127 176.157 176.117 -0.144 0.000 0.994 137 I CA -0.833 60.372 61.300 -0.158 0.000 1.158 137 I CB 1.511 39.402 38.000 -0.180 0.000 1.315 137 I HN 0.238 nan 8.210 nan 0.000 0.451 138 R N 6.884 127.299 120.500 -0.142 0.000 2.449 138 R HA 0.074 4.414 4.340 0.000 0.000 0.296 138 R C 0.131 176.278 176.300 -0.255 0.000 1.047 138 R CA 0.328 56.333 56.100 -0.159 0.000 1.018 138 R CB 0.179 30.406 30.300 -0.123 0.000 0.962 138 R HN 0.768 nan 8.270 nan 0.000 0.428 139 N N 1.422 119.932 118.700 -0.316 0.000 2.782 139 N HA -0.150 4.590 4.740 0.000 0.000 0.251 139 N C -0.469 174.802 175.510 -0.399 0.000 1.101 139 N CA 1.392 54.114 53.050 -0.546 0.000 0.764 139 N CB -0.991 36.782 38.487 -1.190 0.000 1.122 139 N HN 0.845 nan 8.380 nan 0.000 0.561 140 G N -0.926 107.737 108.800 -0.227 0.000 2.827 140 G HA2 0.725 4.685 3.960 0.000 0.000 0.296 140 G HA3 0.725 4.685 3.960 0.000 0.000 0.296 140 G C -1.436 173.407 174.900 -0.095 0.000 1.362 140 G CA -0.414 44.601 45.100 -0.142 0.000 0.809 140 G HN 0.064 nan 8.290 nan 0.000 0.522 141 Q N -1.176 118.593 119.800 -0.051 0.000 2.462 141 Q HA 0.550 4.890 4.340 0.000 0.000 0.285 141 Q C -1.349 174.667 176.000 0.026 0.000 1.035 141 Q CA -0.671 55.115 55.803 -0.029 0.000 0.799 141 Q CB 3.189 31.906 28.738 -0.035 0.000 1.452 141 Q HN 0.462 nan 8.270 nan 0.000 0.404 142 I N 0.969 121.552 120.570 0.021 0.000 2.406 142 I HA 0.267 4.437 4.170 0.000 0.000 0.290 142 I C -0.899 175.192 176.117 -0.042 0.000 0.999 142 I CA -0.728 60.605 61.300 0.055 0.000 1.124 142 I CB 1.630 39.670 38.000 0.066 0.000 1.289 142 I HN 0.478 nan 8.210 nan 0.000 0.441 143 D N 6.682 127.016 120.400 -0.109 0.000 2.359 143 D HA 0.270 4.910 4.640 0.000 0.000 0.230 143 D C -0.798 175.413 176.300 -0.149 0.000 1.118 143 D CA -0.236 53.691 54.000 -0.123 0.000 0.844 143 D CB 1.455 42.173 40.800 -0.138 0.000 1.059 143 D HN 0.129 nan 8.370 nan 0.000 0.493 144 V N 7.860 127.719 119.914 -0.093 0.000 2.239 144 V HA 0.214 4.334 4.120 0.000 0.000 0.267 144 V C -0.984 175.082 176.094 -0.046 0.000 1.056 144 V CA -0.985 61.274 62.300 -0.068 0.000 0.830 144 V CB 0.918 32.725 31.823 -0.026 0.000 1.090 144 V HN 0.536 nan 8.190 nan 0.000 0.459 145 P HA 0.023 nan 4.420 nan 0.000 0.219 145 P C 0.891 178.177 177.300 -0.025 0.000 1.150 145 P CA 1.130 64.204 63.100 -0.044 0.000 0.814 145 P CB 0.525 32.191 31.700 -0.056 0.000 0.787 146 G N -1.224 107.567 108.800 -0.015 0.000 4.831 146 G HA2 0.499 4.459 3.960 0.000 0.000 0.231 146 G HA3 0.499 4.459 3.960 0.000 0.000 0.231 146 G C 0.257 175.165 174.900 0.012 0.000 1.006 146 G CA 0.172 45.270 45.100 -0.004 0.000 0.792 146 G HN 0.498 nan 8.290 nan 0.000 0.546 147 G N 0.495 109.309 108.800 0.025 0.000 2.796 147 G HA2 -0.071 3.889 3.960 0.000 0.000 0.226 147 G HA3 -0.071 3.889 3.960 0.000 0.000 0.226 147 G C 0.575 175.534 174.900 0.098 0.000 1.381 147 G CA 0.031 45.159 45.100 0.046 0.000 0.867 147 G HN 1.437 nan 8.290 nan 0.000 0.552 148 I N -2.360 118.276 120.570 0.110 0.000 3.817 148 I HA 0.532 4.702 4.170 0.000 0.000 0.325 148 I C 0.591 176.705 176.117 -0.005 0.000 1.550 148 I CA -0.697 60.711 61.300 0.180 0.000 1.100 148 I CB -0.166 38.021 38.000 0.311 0.000 1.216 148 I HN 0.348 nan 8.210 nan 0.000 0.481 149 L N 0.776 121.988 121.223 -0.019 0.000 2.475 149 L HA 0.324 4.664 4.340 0.000 0.000 0.253 149 L C 0.231 177.059 176.870 -0.071 0.000 1.198 149 L CA -0.655 54.152 54.840 -0.054 0.000 0.814 149 L CB 0.565 42.602 42.059 -0.038 0.000 1.134 149 L HN 0.220 nan 8.230 nan 0.000 0.478 150 F N 0.988 120.797 119.950 -0.235 0.000 2.580 150 F HA 0.185 4.712 4.527 0.000 0.000 0.398 150 F C 1.108 176.809 175.800 -0.166 0.000 1.023 150 F CA 1.064 58.914 58.000 -0.250 0.000 1.188 150 F CB 0.197 38.988 39.000 -0.348 0.000 1.005 150 F HN 0.646 nan 8.300 nan 0.000 0.546 151 G N 3.427 111.908 108.800 -0.532 0.000 2.213 151 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 151 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 151 G C 0.210 175.033 174.900 -0.129 0.000 0.992 151 G CA -0.156 44.646 45.100 -0.497 0.000 0.632 151 G HN 1.306 nan 8.290 nan 0.000 0.511 152 A N -0.019 122.766 122.820 -0.059 0.000 2.406 152 A HA 0.698 5.018 4.320 0.000 0.000 0.243 152 A C 0.555 178.230 177.584 0.150 0.000 1.082 152 A CA 1.403 53.469 52.037 0.049 0.000 0.786 152 A CB 0.446 19.490 19.000 0.073 0.000 1.029 152 A HN 0.855 nan 8.150 nan 0.000 0.495 153 T N 1.239 115.826 114.554 0.056 0.000 2.876 153 T HA 0.616 4.966 4.350 0.000 0.000 0.289 153 T C -0.254 174.301 174.700 -0.243 0.000 1.014 153 T CA -0.069 61.907 62.100 -0.207 0.000 0.986 153 T CB 0.978 69.702 68.868 -0.240 0.000 1.021 153 T HN 0.805 nan 8.240 nan 0.000 0.458 154 I N -0.516 119.778 120.570 -0.460 0.000 2.769 154 I HA 0.870 5.040 4.170 0.000 0.000 0.298 154 I C -0.431 175.191 176.117 -0.825 0.000 1.128 154 I CA -1.005 59.987 61.300 -0.514 0.000 1.031 154 I CB 2.543 40.238 38.000 -0.509 0.000 1.235 154 I HN 0.656 nan 8.210 nan 0.000 0.423 155 S N 3.181 118.443 115.700 -0.730 0.000 2.600 155 S HA 0.787 5.257 4.470 0.000 0.000 0.300 155 S C -0.996 173.140 174.600 -0.773 0.000 1.087 155 S CA -0.669 57.048 58.200 -0.805 0.000 0.965 155 S CB 1.523 64.481 63.200 -0.404 0.000 1.089 155 S HN 0.558 nan 8.310 nan 0.000 0.496 156 F N 1.069 120.931 119.950 -0.147 0.000 2.508 156 F HA 0.753 5.280 4.527 -0.000 0.000 0.325 156 F C 0.651 176.386 175.800 -0.109 0.000 1.090 156 F CA -0.703 57.217 58.000 -0.134 0.000 0.945 156 F CB 2.400 41.319 39.000 -0.134 0.000 1.156 156 F HN 0.866 nan 8.300 nan 0.000 0.463 157 S N 0.613 116.362 115.700 0.081 0.000 2.627 157 S HA 0.769 5.239 4.470 0.000 0.000 0.283 157 S C -1.567 173.021 174.600 -0.020 0.000 1.127 157 S CA -0.747 57.456 58.200 0.004 0.000 0.863 157 S CB 1.678 64.861 63.200 -0.028 0.000 1.121 157 S HN 0.712 nan 8.310 nan 0.000 0.479 158 c N 2.181 120.756 118.600 -0.042 0.000 2.345 158 c HA 0.540 5.110 4.570 0.000 0.000 0.323 158 c C 0.692 174.760 174.090 -0.037 0.000 1.276 158 c CA -0.694 55.604 56.329 -0.051 0.000 1.543 158 c CB 0.024 42.507 42.510 -0.044 0.000 2.211 158 c HN 1.051 nan 8.230 nan 0.000 0.493 159 N N 1.150 119.823 118.700 -0.046 0.000 2.307 159 N HA 0.050 4.790 4.740 0.000 0.000 0.230 159 N C -0.014 175.516 175.510 0.034 0.000 1.297 159 N CA 0.265 53.307 53.050 -0.013 0.000 0.884 159 N CB 0.361 38.830 38.487 -0.030 0.000 1.115 159 N HN 0.630 nan 8.380 nan 0.000 0.436 160 T N 0.865 115.389 114.554 -0.050 0.000 2.871 160 T HA 0.213 4.563 4.350 0.000 0.000 0.296 160 T C 1.335 175.865 174.700 -0.284 0.000 0.998 160 T CA 0.969 62.930 62.100 -0.231 0.000 1.162 160 T CB 0.128 68.788 68.868 -0.347 0.000 0.947 160 T HN 0.818 nan 8.240 nan 0.000 0.536 161 G N 2.272 110.832 108.800 -0.400 0.000 2.179 161 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 161 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 161 G C -0.279 174.285 174.900 -0.560 0.000 0.990 161 G CA -0.478 44.358 45.100 -0.439 0.000 0.646 161 G HN 0.677 nan 8.290 nan 0.000 0.517 162 Y N -0.125 120.063 120.300 -0.186 0.000 2.536 162 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 162 Y C 0.273 176.056 175.900 -0.196 0.000 1.000 162 Y CA -1.039 56.961 58.100 -0.166 0.000 1.051 162 Y CB 1.895 40.279 38.460 -0.125 0.000 1.259 162 Y HN 0.081 nan 8.280 nan 0.000 0.468 163 K N 2.899 123.245 120.400 -0.090 0.000 2.323 163 K HA 0.492 4.812 4.320 0.000 0.000 0.259 163 K C -1.361 175.017 176.600 -0.369 0.000 0.947 163 K CA -0.697 55.423 56.287 -0.278 0.000 0.819 163 K CB 1.198 33.450 32.500 -0.414 0.000 1.109 163 K HN 0.789 nan 8.250 nan 0.000 0.429 164 L N 4.754 125.774 121.223 -0.339 0.000 2.410 164 L HA 0.313 4.653 4.340 0.000 0.000 0.273 164 L C -1.393 175.235 176.870 -0.402 0.000 1.152 164 L CA -0.125 54.565 54.840 -0.250 0.000 0.855 164 L CB 0.166 42.151 42.059 -0.122 0.000 1.129 164 L HN 0.579 nan 8.230 nan 0.000 0.463 165 F N 4.536 124.483 119.950 -0.005 0.000 2.553 165 F HA 0.746 5.273 4.527 0.000 0.000 0.335 165 F C 0.578 176.370 175.800 -0.014 0.000 1.148 165 F CA -0.055 57.943 58.000 -0.003 0.000 0.963 165 F CB 1.422 40.420 39.000 -0.002 0.000 1.217 165 F HN 0.686 nan 8.300 nan 0.000 0.441 166 G N 1.290 110.215 108.800 0.208 0.000 2.265 166 G HA2 0.065 4.025 3.960 0.000 0.000 0.246 166 G HA3 0.065 4.025 3.960 0.000 0.000 0.246 166 G C -1.138 173.826 174.900 0.107 0.000 1.299 166 G CA -0.774 44.394 45.100 0.113 0.000 1.117 166 G HN 0.595 nan 8.290 nan 0.000 0.485 167 S N -0.128 115.635 115.700 0.105 0.000 2.576 167 S HA 0.457 4.927 4.470 0.000 0.000 0.276 167 S C 1.468 176.236 174.600 0.280 0.000 1.339 167 S CA 0.617 58.922 58.200 0.175 0.000 1.039 167 S CB 1.442 64.770 63.200 0.214 0.000 0.902 167 S HN 1.668 nan 8.310 nan 0.000 0.516 168 T N -2.172 112.504 114.554 0.203 0.000 3.086 168 T HA 0.309 4.659 4.350 0.000 0.000 0.250 168 T C 0.511 175.156 174.700 -0.090 0.000 1.074 168 T CA 0.179 62.364 62.100 0.142 0.000 0.988 168 T CB -0.369 68.522 68.868 0.039 0.000 0.988 168 T HN 0.776 nan 8.240 nan 0.000 0.530 169 S N -0.586 115.031 115.700 -0.139 0.000 2.615 169 S HA 0.711 5.181 4.470 0.000 0.000 0.269 169 S C -1.240 173.156 174.600 -0.340 0.000 1.161 169 S CA -0.746 57.109 58.200 -0.575 0.000 0.817 169 S CB 1.859 64.804 63.200 -0.425 0.000 1.131 169 S HN 0.206 nan 8.310 nan 0.000 0.467 170 S N 0.010 115.355 115.700 -0.591 0.000 2.541 170 S HA 0.803 5.273 4.470 0.000 0.000 0.271 170 S C -2.116 172.311 174.600 -0.289 0.000 1.133 170 S CA -0.669 57.431 58.200 -0.167 0.000 0.876 170 S CB 0.647 63.891 63.200 0.074 0.000 1.105 170 S HN 0.566 nan 8.310 nan 0.000 0.470 171 F N 1.714 121.861 119.950 0.329 0.000 2.520 171 F HA 0.457 4.984 4.527 0.000 0.000 0.322 171 F C 0.458 176.429 175.800 0.285 0.000 1.103 171 F CA -0.874 57.302 58.000 0.293 0.000 0.926 171 F CB 1.269 40.339 39.000 0.117 0.000 1.154 171 F HN 0.564 nan 8.300 nan 0.000 0.453 172 c N 6.280 124.997 118.600 0.195 0.000 2.459 172 c HA 0.574 5.144 4.570 0.000 0.000 0.358 172 c C -0.437 173.681 174.090 0.047 0.000 1.162 172 c CA -0.463 55.721 56.329 -0.242 0.000 1.559 172 c CB -2.210 39.959 42.510 -0.569 0.000 2.132 172 c HN 0.500 nan 8.230 nan 0.000 0.536 173 L N 6.296 127.584 121.223 0.109 0.000 2.334 173 L HA 0.537 4.877 4.340 0.000 0.000 0.270 173 L C 0.448 177.410 176.870 0.154 0.000 1.018 173 L CA -0.903 54.066 54.840 0.216 0.000 0.811 173 L CB 1.251 43.405 42.059 0.157 0.000 1.271 173 L HN 0.605 nan 8.230 nan 0.000 0.443 174 I N 0.972 121.642 120.570 0.166 0.000 2.598 174 I HA 0.073 4.243 4.170 0.000 0.000 0.284 174 I C 0.002 176.096 176.117 -0.039 0.000 1.140 174 I CA 0.472 61.713 61.300 -0.099 0.000 1.420 174 I CB 0.848 38.709 38.000 -0.232 0.000 1.387 174 I HN 0.600 nan 8.210 nan 0.000 0.553 175 S N 6.172 121.833 115.700 -0.066 0.000 2.516 175 S HA 0.575 5.045 4.470 0.000 0.000 0.268 175 S C 0.476 175.052 174.600 -0.040 0.000 1.251 175 S CA 0.271 58.453 58.200 -0.031 0.000 1.153 175 S CB 0.081 63.269 63.200 -0.019 0.000 1.009 175 S HN 1.256 nan 8.310 nan 0.000 0.479 176 G N 4.216 112.997 108.800 -0.031 0.000 2.646 176 G HA2 -0.411 3.549 3.960 0.000 0.000 0.324 176 G HA3 -0.411 3.549 3.960 0.000 0.000 0.324 176 G C 1.361 176.233 174.900 -0.046 0.000 1.195 176 G CA 1.079 46.161 45.100 -0.029 0.000 0.976 176 G HN 1.567 nan 8.290 nan 0.000 0.546 177 S N 0.207 115.882 115.700 -0.041 0.000 2.447 177 S HA 0.296 4.766 4.470 0.000 0.000 0.233 177 S C 1.444 176.001 174.600 -0.072 0.000 1.006 177 S CA 1.861 60.033 58.200 -0.046 0.000 0.957 177 S CB -0.313 62.868 63.200 -0.032 0.000 0.773 177 S HN 1.974 nan 8.310 nan 0.000 0.507 178 S N 0.638 116.286 115.700 -0.087 0.000 3.255 178 S HA 0.793 5.263 4.470 0.000 0.000 0.305 178 S C -0.566 173.935 174.600 -0.165 0.000 1.067 178 S CA -0.291 57.837 58.200 -0.121 0.000 0.966 178 S CB 0.987 64.132 63.200 -0.092 0.000 1.366 178 S HN 0.860 nan 8.310 nan 0.000 0.717 179 V N -1.104 118.706 119.914 -0.174 0.000 2.709 179 V HA 0.828 4.948 4.120 0.000 0.000 0.308 179 V C -1.405 174.582 176.094 -0.178 0.000 1.062 179 V CA -0.604 61.587 62.300 -0.181 0.000 0.901 179 V CB 1.371 33.066 31.823 -0.213 0.000 1.003 179 V HN 0.873 nan 8.190 nan 0.000 0.425 180 Q N 1.644 121.352 119.800 -0.153 0.000 2.553 180 Q HA 0.447 4.787 4.340 0.000 0.000 0.293 180 Q C -1.588 174.328 176.000 -0.141 0.000 1.038 180 Q CA -0.382 55.324 55.803 -0.161 0.000 0.777 180 Q CB 2.629 31.353 28.738 -0.024 0.000 1.487 180 Q HN 0.898 nan 8.270 nan 0.000 0.426 181 W N 1.546 122.891 121.300 0.076 0.000 2.304 181 W HA 0.058 4.718 4.660 0.000 0.000 0.313 181 W C 1.735 178.318 176.519 0.107 0.000 1.323 181 W CA 0.253 57.656 57.345 0.096 0.000 1.223 181 W CB 0.773 30.286 29.460 0.088 0.000 1.237 181 W HN 0.788 nan 8.180 nan 0.000 0.535 182 S N 0.885 116.834 115.700 0.415 0.000 2.382 182 S HA -0.136 4.334 4.470 0.000 0.000 0.228 182 S C 0.164 174.919 174.600 0.258 0.000 1.027 182 S CA 1.003 59.382 58.200 0.298 0.000 0.991 182 S CB -0.133 63.266 63.200 0.331 0.000 0.823 182 S HN 0.496 nan 8.310 nan 0.000 0.469 183 D N 2.105 122.678 120.400 0.288 0.000 2.575 183 D HA 0.451 5.091 4.640 0.000 0.000 0.236 183 D C -2.894 173.493 176.300 0.145 0.000 1.075 183 D CA -1.514 52.608 54.000 0.203 0.000 0.860 183 D CB 2.061 42.989 40.800 0.213 0.000 1.475 183 D HN 0.222 nan 8.370 nan 0.000 0.474 184 P HA 0.164 nan 4.420 nan 0.000 0.276 184 P C -0.194 177.001 177.300 -0.175 0.000 1.252 184 P CA -0.718 62.367 63.100 -0.024 0.000 0.802 184 P CB 1.017 32.710 31.700 -0.012 0.000 1.035 185 L N 3.764 124.819 121.223 -0.280 0.000 2.562 185 L HA 0.134 4.474 4.340 0.000 0.000 0.271 185 L C -1.310 175.336 176.870 -0.372 0.000 1.167 185 L CA -0.887 53.651 54.840 -0.503 0.000 0.917 185 L CB -1.139 40.694 42.059 -0.377 0.000 1.187 185 L HN 0.396 nan 8.230 nan 0.000 0.482 186 P HA 0.116 nan 4.420 nan 0.000 0.296 186 P C -0.894 176.319 177.300 -0.145 0.000 1.295 186 P CA -0.479 62.495 63.100 -0.210 0.000 0.754 186 P CB 0.667 32.268 31.700 -0.166 0.000 1.311 187 E N -1.695 118.486 120.200 -0.032 0.000 2.248 187 E HA 0.374 4.724 4.350 0.000 0.000 0.267 187 E C -1.311 175.307 176.600 0.030 0.000 0.877 187 E CA -0.696 55.709 56.400 0.009 0.000 0.759 187 E CB 1.265 31.012 29.700 0.078 0.000 1.182 187 E HN 0.274 nan 8.360 nan 0.000 0.418 188 c N 4.880 123.475 118.600 -0.008 0.000 2.200 188 c HA 0.404 4.974 4.570 0.000 0.000 0.328 188 c C -0.120 174.051 174.090 0.135 0.000 1.148 188 c CA -0.591 55.737 56.329 -0.001 0.000 1.624 188 c CB -0.959 41.478 42.510 -0.122 0.000 2.167 188 c HN 0.475 nan 8.230 nan 0.000 0.484 189 R N 2.333 122.929 120.500 0.159 0.000 2.346 189 R HA 0.268 4.608 4.340 0.000 0.000 0.311 189 R C 0.148 176.492 176.300 0.073 0.000 0.983 189 R CA -0.351 55.872 56.100 0.205 0.000 0.880 189 R CB 1.222 31.726 30.300 0.341 0.000 1.100 189 R HN 0.723 nan 8.270 nan 0.000 0.453 190 E N 3.134 123.301 120.200 -0.054 0.000 2.493 190 E HA -0.035 4.315 4.350 0.000 0.000 0.255 190 E C -0.340 175.870 176.600 -0.651 0.000 0.999 190 E CA 0.094 56.158 56.400 -0.559 0.000 0.934 190 E CB 0.451 29.816 29.700 -0.557 0.000 0.940 190 E HN 0.345 nan 8.360 nan 0.000 0.473 191 I N 5.033 125.265 120.570 -0.564 0.000 2.441 191 I HA 0.031 4.201 4.170 0.000 0.000 0.287 191 I C -0.532 175.334 176.117 -0.418 0.000 1.049 191 I CA -0.099 60.962 61.300 -0.399 0.000 1.381 191 I CB 0.316 38.158 38.000 -0.264 0.000 1.409 191 I HN 0.431 nan 8.210 nan 0.000 0.523 192 Y N 4.592 124.847 120.300 -0.075 0.000 2.409 192 Y HA 0.361 4.911 4.550 -0.000 0.000 0.339 192 Y C 0.349 176.181 175.900 -0.114 0.000 1.033 192 Y CA -0.918 57.136 58.100 -0.077 0.000 1.094 192 Y CB 1.335 39.739 38.460 -0.092 0.000 1.210 192 Y HN 0.495 nan 8.280 nan 0.000 0.456 193 c N 5.399 124.006 118.600 0.011 0.000 2.595 193 c HA 0.365 4.935 4.570 0.000 0.000 0.384 193 c C -1.666 172.437 174.090 0.022 0.000 1.289 193 c CA -1.048 55.156 56.329 -0.208 0.000 2.372 193 c CB 0.010 42.025 42.510 -0.826 0.000 2.593 193 c HN 0.592 nan 8.230 nan 0.000 0.639 194 P HA 0.192 nan 4.420 nan 0.000 0.270 194 P C -0.753 176.791 177.300 0.407 0.000 1.223 194 P CA 0.055 63.272 63.100 0.196 0.000 0.785 194 P CB 0.306 32.121 31.700 0.192 0.000 0.923 195 A N 3.498 126.479 122.820 0.269 0.000 2.565 195 A HA 0.216 4.536 4.320 0.000 0.000 0.237 195 A C -1.713 176.011 177.584 0.234 0.000 1.053 195 A CA -0.683 51.513 52.037 0.265 0.000 0.755 195 A CB -1.498 17.584 19.000 0.136 0.000 0.980 195 A HN 0.441 nan 8.150 nan 0.000 0.506 196 P HA 0.206 nan 4.420 nan 0.000 0.269 196 P C -2.619 174.547 177.300 -0.224 0.000 1.209 196 P CA -0.988 61.830 63.100 -0.470 0.000 0.776 196 P CB -0.117 31.116 31.700 -0.777 0.000 0.876 197 P HA 0.144 nan 4.420 nan 0.000 0.275 197 P C -0.330 176.963 177.300 -0.011 0.000 1.228 197 P CA -0.045 62.997 63.100 -0.096 0.000 0.786 197 P CB 0.685 32.312 31.700 -0.122 0.000 0.927 198 Q N 1.481 121.275 119.800 -0.010 0.000 2.221 198 Q HA 0.538 4.878 4.340 0.000 0.000 0.242 198 Q C 0.387 176.365 176.000 -0.037 0.000 0.940 198 Q CA -0.572 55.243 55.803 0.019 0.000 0.896 198 Q CB 1.434 30.168 28.738 -0.007 0.000 1.226 198 Q HN 0.540 nan 8.270 nan 0.000 0.463 199 I N -2.369 118.174 120.570 -0.044 0.000 2.785 199 I HA 0.463 4.633 4.170 0.000 0.000 0.302 199 I C -0.756 175.288 176.117 -0.122 0.000 1.069 199 I CA -1.215 60.009 61.300 -0.125 0.000 1.045 199 I CB 2.112 39.977 38.000 -0.225 0.000 1.236 199 I HN 0.166 nan 8.210 nan 0.000 0.429 200 D N 4.077 124.391 120.400 -0.144 0.000 2.425 200 D HA 0.097 4.737 4.640 0.000 0.000 0.247 200 D C 0.176 176.310 176.300 -0.277 0.000 1.147 200 D CA 0.678 54.576 54.000 -0.171 0.000 0.879 200 D CB 0.307 41.020 40.800 -0.144 0.000 1.179 200 D HN 0.670 nan 8.370 nan 0.000 0.456 201 N N 0.831 119.323 118.700 -0.348 0.000 2.747 201 N HA -0.151 4.589 4.740 0.000 0.000 0.249 201 N C 0.157 175.414 175.510 -0.422 0.000 1.107 201 N CA 1.334 54.021 53.050 -0.606 0.000 0.707 201 N CB -1.052 36.605 38.487 -1.384 0.000 1.054 201 N HN 0.638 nan 8.380 nan 0.000 0.555 202 G N -0.682 107.990 108.800 -0.214 0.000 2.660 202 G HA2 0.749 4.709 3.960 0.000 0.000 0.290 202 G HA3 0.749 4.709 3.960 0.000 0.000 0.290 202 G C -0.627 174.256 174.900 -0.027 0.000 1.432 202 G CA -0.515 44.526 45.100 -0.099 0.000 0.807 202 G HN 0.282 nan 8.290 nan 0.000 0.485 203 I N -2.527 118.061 120.570 0.030 0.000 3.264 203 I HA 0.739 4.909 4.170 0.000 0.000 0.315 203 I C -1.164 174.975 176.117 0.037 0.000 1.154 203 I CA -1.619 59.700 61.300 0.031 0.000 0.962 203 I CB 2.413 40.414 38.000 0.002 0.000 1.265 203 I HN 0.370 nan 8.210 nan 0.000 0.463 204 I N 2.124 122.657 120.570 -0.060 0.000 2.331 204 I HA 0.226 4.396 4.170 0.000 0.000 0.292 204 I C -0.055 175.992 176.117 -0.117 0.000 0.998 204 I CA -0.332 60.830 61.300 -0.231 0.000 1.267 204 I CB 1.442 39.275 38.000 -0.278 0.000 1.386 204 I HN 0.568 nan 8.210 nan 0.000 0.476 205 Q N 5.277 125.013 119.800 -0.107 0.000 2.325 205 Q HA 0.226 4.566 4.340 0.000 0.000 0.256 205 Q C 0.775 176.763 176.000 -0.020 0.000 1.142 205 Q CA 0.072 55.854 55.803 -0.035 0.000 0.902 205 Q CB 0.684 29.419 28.738 -0.006 0.000 1.350 205 Q HN 0.975 nan 8.270 nan 0.000 0.449 206 G N 2.975 111.772 108.800 -0.006 0.000 2.324 206 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 206 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 206 G C -0.128 174.793 174.900 0.035 0.000 1.079 206 G CA 0.246 45.352 45.100 0.011 0.000 1.026 206 G HN 0.688 nan 8.290 nan 0.000 0.506 207 E N -0.347 119.875 120.200 0.038 0.000 2.502 207 E HA 0.289 4.639 4.350 0.000 0.000 0.261 207 E C 1.056 177.700 176.600 0.073 0.000 0.974 207 E CA 0.036 56.501 56.400 0.108 0.000 0.936 207 E CB 0.386 30.131 29.700 0.073 0.000 0.926 207 E HN 0.551 nan 8.360 nan 0.000 0.459 208 R N 2.637 123.164 120.500 0.046 0.000 2.607 208 R HA 0.108 4.448 4.340 0.000 0.000 0.261 208 R C 0.500 176.695 176.300 -0.174 0.000 1.051 208 R CA -0.514 55.461 56.100 -0.209 0.000 1.110 208 R CB 0.609 30.583 30.300 -0.543 0.000 1.158 208 R HN 0.563 nan 8.270 nan 0.000 0.543 209 D N -0.329 119.987 120.400 -0.141 0.000 2.162 209 D HA -0.045 4.595 4.640 0.000 0.000 0.203 209 D C -0.354 176.038 176.300 0.153 0.000 0.967 209 D CA 1.358 55.363 54.000 0.008 0.000 0.840 209 D CB 0.384 41.157 40.800 -0.045 0.000 0.972 209 D HN 0.385 nan 8.370 nan 0.000 0.482 210 H N -1.620 117.230 119.070 -0.366 0.000 2.806 210 H HA 0.264 4.820 4.556 0.000 0.000 0.367 210 H C -1.106 174.000 175.328 -0.369 0.000 1.136 210 H CA -0.820 55.000 56.048 -0.379 0.000 1.178 210 H CB 1.511 30.874 29.762 -0.665 0.000 1.718 210 H HN -0.077 nan 8.280 nan 0.000 0.540 211 Y N 0.503 120.933 120.300 0.216 0.000 2.350 211 Y HA 0.421 4.971 4.550 0.000 0.000 0.338 211 Y C 0.634 176.665 175.900 0.218 0.000 0.961 211 Y CA -0.633 57.609 58.100 0.237 0.000 1.100 211 Y CB 2.125 40.776 38.460 0.319 0.000 1.179 211 Y HN 0.738 nan 8.280 nan 0.000 0.454 212 G N 0.806 109.785 108.800 0.299 0.000 2.601 212 G HA2 0.226 4.186 3.960 0.000 0.000 0.317 212 G HA3 0.226 4.186 3.960 0.000 0.000 0.317 212 G C -1.550 173.405 174.900 0.092 0.000 1.246 212 G CA -0.785 44.399 45.100 0.140 0.000 1.012 212 G HN 0.554 nan 8.290 nan 0.000 0.494 213 Y N 0.919 121.157 120.300 -0.102 0.000 2.916 213 Y HA -0.003 4.547 4.550 0.000 0.000 0.344 213 Y C 1.556 177.466 175.900 0.016 0.000 1.282 213 Y CA 0.686 58.743 58.100 -0.071 0.000 1.604 213 Y CB 0.277 38.673 38.460 -0.107 0.000 1.207 213 Y HN 0.661 nan 8.280 nan 0.000 0.561 214 R N 1.323 121.582 120.500 -0.401 0.000 3.884 214 R HA -0.266 4.074 4.340 0.000 0.000 0.464 214 R C -0.184 176.089 176.300 -0.046 0.000 0.963 214 R CA 1.320 57.210 56.100 -0.350 0.000 1.408 214 R CB -1.551 28.341 30.300 -0.681 0.000 2.054 214 R HN 0.888 nan 8.270 nan 0.000 0.522 215 Q N 0.767 120.609 119.800 0.069 0.000 2.352 215 Q HA 0.318 4.658 4.340 0.000 0.000 0.260 215 Q C 0.474 176.670 176.000 0.326 0.000 0.976 215 Q CA 0.548 56.478 55.803 0.211 0.000 0.881 215 Q CB 1.249 30.178 28.738 0.318 0.000 1.235 215 Q HN 0.262 nan 8.270 nan 0.000 0.419 216 S N 0.978 116.861 115.700 0.305 0.000 2.566 216 S HA 0.637 5.107 4.470 0.000 0.000 0.298 216 S C -1.000 173.687 174.600 0.144 0.000 1.083 216 S CA -0.846 57.520 58.200 0.276 0.000 0.978 216 S CB 1.893 65.218 63.200 0.208 0.000 1.073 216 S HN 0.471 nan 8.310 nan 0.000 0.491 217 V N 2.206 122.085 119.914 -0.058 0.000 2.487 217 V HA 0.779 4.899 4.120 0.000 0.000 0.298 217 V C -0.671 175.251 176.094 -0.287 0.000 1.028 217 V CA -0.108 62.009 62.300 -0.304 0.000 0.860 217 V CB 1.357 32.714 31.823 -0.775 0.000 0.991 217 V HN 0.983 nan 8.190 nan 0.000 0.427 218 T N 6.857 121.273 114.554 -0.230 0.000 2.795 218 T HA 0.625 4.975 4.350 0.000 0.000 0.282 218 T C -0.891 173.676 174.700 -0.221 0.000 0.980 218 T CA 0.102 62.145 62.100 -0.095 0.000 1.012 218 T CB 0.908 69.790 68.868 0.023 0.000 0.936 218 T HN 0.670 nan 8.240 nan 0.000 0.457 219 Y N 0.908 121.245 120.300 0.062 0.000 2.453 219 Y HA 0.647 5.197 4.550 0.000 0.000 0.326 219 Y C 0.381 176.266 175.900 -0.025 0.000 1.186 219 Y CA -0.923 57.160 58.100 -0.028 0.000 1.200 219 Y CB 1.452 39.847 38.460 -0.109 0.000 1.247 219 Y HN 0.776 nan 8.280 nan 0.000 0.482 220 A N 0.858 123.751 122.820 0.121 0.000 2.459 220 A HA 0.603 4.923 4.320 0.000 0.000 0.296 220 A C -1.408 176.190 177.584 0.024 0.000 1.039 220 A CA -0.686 51.384 52.037 0.055 0.000 0.698 220 A CB 0.294 19.349 19.000 0.092 0.000 1.261 220 A HN 0.806 nan 8.150 nan 0.000 0.405 221 c N 1.996 120.597 118.600 0.001 0.000 2.466 221 c HA 0.418 4.988 4.570 0.000 0.000 0.379 221 c C 0.697 174.821 174.090 0.057 0.000 1.251 221 c CA -0.645 55.692 56.329 0.013 0.000 2.263 221 c CB 0.179 42.717 42.510 0.047 0.000 2.511 221 c HN 0.877 nan 8.230 nan 0.000 0.573 222 N N 1.800 120.528 118.700 0.046 0.000 2.482 222 N HA 0.079 4.819 4.740 0.000 0.000 0.260 222 N C 0.008 175.673 175.510 0.259 0.000 1.236 222 N CA -0.035 53.081 53.050 0.109 0.000 0.938 222 N CB 0.401 38.906 38.487 0.029 0.000 1.128 222 N HN 0.573 nan 8.380 nan 0.000 0.448 223 K N 0.648 121.155 120.400 0.177 0.000 2.473 223 K HA -0.034 4.286 4.320 0.000 0.000 0.277 223 K C 0.711 177.397 176.600 0.143 0.000 1.052 223 K CA 1.053 57.420 56.287 0.133 0.000 1.114 223 K CB -0.332 32.216 32.500 0.081 0.000 0.869 223 K HN 0.805 nan 8.250 nan 0.000 0.481 224 G N 3.569 112.382 108.800 0.023 0.000 2.176 224 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 224 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 224 G C -0.409 174.208 174.900 -0.473 0.000 0.986 224 G CA -0.268 44.710 45.100 -0.205 0.000 0.643 224 G HN 0.513 nan 8.290 nan 0.000 0.522 225 F N 0.990 120.932 119.950 -0.014 0.000 2.546 225 F HA 0.679 5.206 4.527 -0.000 0.000 0.320 225 F C 0.460 176.245 175.800 -0.025 0.000 1.076 225 F CA -0.608 57.380 58.000 -0.021 0.000 0.928 225 F CB 2.360 41.346 39.000 -0.025 0.000 1.189 225 F HN -0.068 nan 8.300 nan 0.000 0.465 226 T N 3.665 118.296 114.554 0.127 0.000 2.771 226 T HA 0.360 4.710 4.350 0.000 0.000 0.281 226 T C -0.236 174.488 174.700 0.041 0.000 0.982 226 T CA -0.589 61.544 62.100 0.055 0.000 0.978 226 T CB 1.049 69.927 68.868 0.017 0.000 0.930 226 T HN 0.616 nan 8.240 nan 0.000 0.447 227 M N 5.221 124.822 119.600 0.001 0.000 2.200 227 M HA 0.423 4.903 4.480 0.000 0.000 0.355 227 M C -1.263 175.012 176.300 -0.042 0.000 1.283 227 M CA 0.219 55.490 55.300 -0.049 0.000 1.124 227 M CB -0.010 32.517 32.600 -0.121 0.000 1.625 227 M HN 0.547 nan 8.290 nan 0.000 0.463 228 I N 5.952 126.491 120.570 -0.051 0.000 2.448 228 I HA 0.708 4.878 4.170 0.000 0.000 0.281 228 I C 0.211 176.293 176.117 -0.058 0.000 1.027 228 I CA -0.507 60.769 61.300 -0.040 0.000 1.111 228 I CB 1.017 39.000 38.000 -0.027 0.000 1.236 228 I HN 1.028 nan 8.210 nan 0.000 0.452 229 G N 5.175 113.947 108.800 -0.046 0.000 2.315 229 G HA2 -0.037 3.923 3.960 0.000 0.000 0.296 229 G HA3 -0.037 3.923 3.960 0.000 0.000 0.296 229 G C -1.233 173.653 174.900 -0.024 0.000 1.289 229 G CA -0.926 44.146 45.100 -0.046 0.000 0.996 229 G HN 0.415 nan 8.290 nan 0.000 0.487 230 E N 0.052 120.245 120.200 -0.010 0.000 2.360 230 E HA 0.140 4.490 4.350 0.000 0.000 0.269 230 E C 0.762 177.411 176.600 0.082 0.000 1.022 230 E CA -0.570 55.861 56.400 0.052 0.000 0.887 230 E CB 0.998 30.739 29.700 0.069 0.000 0.990 230 E HN 0.567 nan 8.360 nan 0.000 0.426 231 H N 1.380 120.489 119.070 0.066 0.000 2.521 231 H HA -0.048 4.508 4.556 -0.000 0.000 0.286 231 H C 0.185 175.600 175.328 0.145 0.000 1.034 231 H CA 0.877 56.980 56.048 0.091 0.000 1.278 231 H CB 0.535 30.336 29.762 0.064 0.000 1.386 231 H HN 0.459 nan 8.280 nan 0.000 0.567 232 S N -0.542 115.331 115.700 0.288 0.000 2.552 232 S HA 0.498 4.968 4.470 0.000 0.000 0.272 232 S C -0.637 174.092 174.600 0.215 0.000 1.150 232 S CA -0.967 57.378 58.200 0.242 0.000 0.849 232 S CB 1.744 65.044 63.200 0.167 0.000 1.113 232 S HN 0.259 nan 8.310 nan 0.000 0.458 233 I N -0.588 120.090 120.570 0.180 0.000 2.892 233 I HA 0.906 5.076 4.170 0.000 0.000 0.306 233 I C -1.273 175.036 176.117 0.321 0.000 1.078 233 I CA -1.454 59.957 61.300 0.185 0.000 1.032 233 I CB 1.927 39.979 38.000 0.087 0.000 1.229 233 I HN 0.914 nan 8.210 nan 0.000 0.435 234 Y N 2.184 122.671 120.300 0.312 0.000 2.570 234 Y HA 0.670 5.219 4.550 -0.000 0.000 0.345 234 Y C -0.522 175.521 175.900 0.239 0.000 1.014 234 Y CA -1.735 56.544 58.100 0.299 0.000 1.063 234 Y CB 0.861 39.382 38.460 0.102 0.000 1.272 234 Y HN 0.822 nan 8.280 nan 0.000 0.477 235 c N 3.798 122.427 118.600 0.049 0.000 2.555 235 c HA 0.536 5.106 4.570 0.000 0.000 0.385 235 c C 0.634 174.674 174.090 -0.082 0.000 1.296 235 c CA 0.312 56.404 56.329 -0.395 0.000 1.757 235 c CB -1.641 40.587 42.510 -0.470 0.000 2.445 235 c HN 0.935 nan 8.230 nan 0.000 0.571 236 T N 3.960 118.429 114.554 -0.142 0.000 2.837 236 T HA 0.606 4.956 4.350 0.000 0.000 0.285 236 T C -0.639 174.091 174.700 0.050 0.000 0.984 236 T CA -0.605 61.530 62.100 0.059 0.000 1.049 236 T CB 1.200 70.063 68.868 -0.009 0.000 0.947 236 T HN 0.519 nan 8.240 nan 0.000 0.472 237 V N 4.317 124.327 119.914 0.161 0.000 2.350 237 V HA 0.502 4.622 4.120 0.000 0.000 0.285 237 V C -0.560 175.475 176.094 -0.097 0.000 1.014 237 V CA -0.821 61.454 62.300 -0.042 0.000 0.831 237 V CB 0.918 32.639 31.823 -0.170 0.000 1.000 237 V HN 1.000 nan 8.190 nan 0.000 0.433 238 N N 3.461 122.113 118.700 -0.081 0.000 2.225 238 N HA 0.459 5.199 4.740 0.000 0.000 0.298 238 N C -0.083 175.382 175.510 -0.075 0.000 1.076 238 N CA -0.805 52.202 53.050 -0.071 0.000 0.792 238 N CB 1.293 39.758 38.487 -0.037 0.000 1.498 238 N HN 0.526 nan 8.380 nan 0.000 0.474 239 N N 2.163 120.819 118.700 -0.074 0.000 2.708 239 N HA -0.212 4.528 4.740 0.000 0.000 0.251 239 N C -0.937 174.524 175.510 -0.082 0.000 1.017 239 N CA 1.121 54.130 53.050 -0.070 0.000 0.742 239 N CB -0.701 37.757 38.487 -0.049 0.000 0.943 239 N HN 0.765 nan 8.380 nan 0.000 0.539 240 D N -1.739 118.596 120.400 -0.108 0.000 3.079 240 D HA -0.204 4.436 4.640 0.000 0.000 0.214 240 D C 0.101 176.337 176.300 -0.107 0.000 1.145 240 D CA 1.506 55.431 54.000 -0.125 0.000 0.958 240 D CB -0.963 39.759 40.800 -0.130 0.000 1.117 240 D HN 0.778 nan 8.370 nan 0.000 0.416 241 E N -0.272 119.873 120.200 -0.092 0.000 2.199 241 E HA 0.574 4.924 4.350 0.000 0.000 0.269 241 E C 0.341 176.884 176.600 -0.095 0.000 0.899 241 E CA -0.633 55.721 56.400 -0.077 0.000 0.772 241 E CB 1.312 30.980 29.700 -0.053 0.000 1.155 241 E HN 0.115 nan 8.360 nan 0.000 0.408 242 G N 2.582 111.318 108.800 -0.105 0.000 2.476 242 G HA2 0.375 4.335 3.960 0.000 0.000 0.269 242 G HA3 0.375 4.335 3.960 0.000 0.000 0.269 242 G C -0.833 173.956 174.900 -0.185 0.000 1.195 242 G CA -0.095 44.909 45.100 -0.160 0.000 0.843 242 G HN 0.515 nan 8.290 nan 0.000 0.545 243 E N 0.748 120.789 120.200 -0.266 0.000 2.388 243 E HA 0.113 4.463 4.350 0.000 0.000 0.289 243 E C -1.338 175.076 176.600 -0.311 0.000 0.944 243 E CA -0.787 55.475 56.400 -0.230 0.000 0.792 243 E CB 1.365 31.008 29.700 -0.094 0.000 1.239 243 E HN 0.497 nan 8.360 nan 0.000 0.412 244 W N 2.483 123.743 121.300 -0.068 0.000 2.158 244 W HA 0.008 4.668 4.660 -0.000 0.000 0.339 244 W C 1.991 178.388 176.519 -0.204 0.000 1.294 244 W CA 0.519 57.785 57.345 -0.131 0.000 1.231 244 W CB 0.910 30.310 29.460 -0.099 0.000 1.143 244 W HN 0.653 nan 8.180 nan 0.000 0.571 245 S N 1.590 117.212 115.700 -0.131 0.000 2.400 245 S HA 0.093 4.563 4.470 0.000 0.000 0.232 245 S C 0.812 175.337 174.600 -0.126 0.000 1.025 245 S CA 0.886 58.866 58.200 -0.366 0.000 0.993 245 S CB -0.389 62.184 63.200 -1.045 0.000 0.808 245 S HN 0.770 nan 8.310 nan 0.000 0.478 246 G N 0.494 109.277 108.800 -0.028 0.000 2.488 246 G HA2 0.522 4.482 3.960 0.000 0.000 0.301 246 G HA3 0.522 4.482 3.960 0.000 0.000 0.301 246 G C -3.417 171.479 174.900 -0.007 0.000 1.339 246 G CA -0.822 44.273 45.100 -0.009 0.000 0.803 246 G HN 0.160 nan 8.290 nan 0.000 0.482 247 P HA 0.337 nan 4.420 nan 0.000 0.272 247 P C -2.523 174.686 177.300 -0.152 0.000 1.230 247 P CA -0.841 62.209 63.100 -0.083 0.000 0.788 247 P CB 0.597 32.251 31.700 -0.077 0.000 0.949 248 P HA 0.263 nan 4.420 nan 0.000 0.276 248 P C -2.268 174.768 177.300 -0.440 0.000 1.244 248 P CA -1.551 61.230 63.100 -0.532 0.000 0.801 248 P CB -0.788 30.436 31.700 -0.794 0.000 1.006 249 P HA 0.098 nan 4.420 nan 0.000 0.274 249 P C -0.389 176.742 177.300 -0.281 0.000 1.264 249 P CA 0.148 63.071 63.100 -0.295 0.000 0.795 249 P CB 0.786 32.333 31.700 -0.254 0.000 1.064 250 E N -0.851 119.243 120.200 -0.178 0.000 2.277 250 E HA 0.386 4.736 4.350 0.000 0.000 0.266 250 E C -1.508 175.034 176.600 -0.095 0.000 0.901 250 E CA -0.767 55.550 56.400 -0.138 0.000 0.782 250 E CB 1.433 31.076 29.700 -0.094 0.000 1.228 250 E HN 0.337 nan 8.360 nan 0.000 0.424 251 c N 3.975 122.528 118.600 -0.078 0.000 2.294 251 c HA 0.460 5.030 4.570 0.000 0.000 0.319 251 c C 0.050 174.217 174.090 0.128 0.000 1.164 251 c CA -0.648 55.679 56.329 -0.004 0.000 1.497 251 c CB -0.499 41.947 42.510 -0.107 0.000 2.061 251 c HN 0.606 nan 8.230 nan 0.000 0.438 252 R N 2.059 122.662 120.500 0.171 0.000 2.407 252 R HA 0.640 4.980 4.340 0.000 0.000 0.303 252 R C 0.301 176.733 176.300 0.221 0.000 0.981 252 R CA -0.037 56.178 56.100 0.193 0.000 0.905 252 R CB 1.016 31.359 30.300 0.071 0.000 1.099 252 R HN 0.824 nan 8.270 nan 0.000 0.459 253 G N 1.697 110.592 108.800 0.159 0.000 2.491 253 G HA2 0.469 4.429 3.960 0.000 0.000 0.327 253 G HA3 0.469 4.429 3.960 0.000 0.000 0.327 253 G C -0.473 174.358 174.900 -0.114 0.000 1.189 253 G CA -0.508 44.444 45.100 -0.247 0.000 0.956 253 G HN 1.004 nan 8.290 nan 0.000 0.491 254 C N 0.000 119.214 119.300 -0.144 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.895 59.018 -0.206 0.000 1.963 254 C CB 0.000 27.605 27.740 -0.225 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568