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 3ho5_1_A DATA FIRST_RESID 214 DATA SEQUENCE HNcFcIQEVV SGLRQPVGAL HSGDGSQRLF ILEKEGYVKI LTPEGEIFKE DATA SEQUENCE PYLDIHKLVQ SGIKGGDERG LLSLAFHPNY KKNGKLYVSY TTNXXRWAIG DATA SEQUENCE PHDHILRVVE YTVSRKNPHQ VDLRTARVFL EVAELHRKHL GGQLLFGPDG DATA SEQUENCE FLYIILGDGM ITLDDMEEMD GLSDFTGSVL RLDVDTDMcN VPYSIPRSNP DATA SEQUENCE HFNSTXXXPE VFAHGLHDPG RcAVDRHXXX XXXNLTILcS DSNGKNRSSA DATA SEQUENCE RILQIIKGKD YESEPSLLEF KPFSNGPLVG GFVYRGcQSE RLYGSYVFGD DATA SEQUENCE RNGNFLTLQQ SPVTKQWQEK PLcLGTSGSc RGYFSGHILG FGEDELGEVY DATA SEQUENCE ILSSSKSMTQ THNGKLYKIV DPKRPLMPEE cRATVQPAQT LTSEcSRLcR DATA SEQUENCE NGYcTPTGKc ccSPGWEGDF cRTAKcEPAc RHGGVcVRPN KcLcKKGYLG DATA SEQUENCE PQcEHHH 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 214 H HA 0.000 nan 4.556 nan 0.000 0.296 214 H C 0.000 175.295 175.328 -0.055 0.000 0.993 214 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 214 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 215 N N 0.374 119.227 118.700 0.255 0.000 2.282 215 N HA 0.137 4.877 4.740 0.001 0.000 0.240 215 N C -0.244 175.264 175.510 -0.004 0.000 1.182 215 N CA 0.074 53.163 53.050 0.066 0.000 0.874 215 N CB 0.351 38.893 38.487 0.091 0.000 1.126 215 N HN 0.222 nan 8.380 nan 0.000 0.516 216 c N 0.663 119.232 118.600 -0.052 0.000 2.595 216 c HA 0.407 4.977 4.570 0.001 0.000 0.384 216 c C 1.066 175.059 174.090 -0.162 0.000 1.289 216 c CA -0.381 55.916 56.329 -0.054 0.000 2.372 216 c CB -0.336 42.082 42.510 -0.154 0.000 2.593 216 c HN 0.178 nan 8.230 nan 0.000 0.639 217 F N -0.226 119.673 119.950 -0.086 0.000 2.362 217 F HA 0.587 5.114 4.527 0.001 0.000 0.340 217 F C 0.624 176.356 175.800 -0.112 0.000 1.088 217 F CA -0.603 57.328 58.000 -0.116 0.000 1.096 217 F CB 0.459 39.357 39.000 -0.171 0.000 1.486 217 F HN 0.475 nan 8.300 nan 0.000 0.500 218 c N 2.975 121.625 118.600 0.083 0.000 2.752 218 c HA 0.649 5.220 4.570 0.001 0.000 0.360 218 c C -1.108 172.963 174.090 -0.031 0.000 1.081 218 c CA -0.826 55.495 56.329 -0.014 0.000 1.272 218 c CB -0.229 42.254 42.510 -0.045 0.000 1.754 218 c HN 0.538 nan 8.230 nan 0.000 0.483 219 I N 3.098 123.635 120.570 -0.056 0.000 2.493 219 I HA 0.735 4.906 4.170 0.001 0.000 0.298 219 I C -0.907 175.207 176.117 -0.005 0.000 0.998 219 I CA -0.322 60.945 61.300 -0.054 0.000 1.137 219 I CB 1.656 39.588 38.000 -0.113 0.000 1.310 219 I HN 0.752 nan 8.210 nan 0.000 0.445 220 Q N 3.388 123.243 119.800 0.091 0.000 2.323 220 Q HA 0.310 4.651 4.340 0.001 0.000 0.271 220 Q C -1.057 175.098 176.000 0.259 0.000 1.048 220 Q CA -0.426 55.456 55.803 0.131 0.000 0.792 220 Q CB 2.121 30.886 28.738 0.046 0.000 1.280 220 Q HN 0.756 nan 8.270 nan 0.000 0.441 221 E N 2.886 123.226 120.200 0.233 0.000 2.299 221 E HA 0.109 4.460 4.350 0.001 0.000 0.272 221 E C -0.219 176.355 176.600 -0.043 0.000 1.043 221 E CA -0.064 56.332 56.400 -0.006 0.000 0.895 221 E CB 0.738 30.403 29.700 -0.058 0.000 1.011 221 E HN 0.638 nan 8.360 nan 0.000 0.432 222 V N 4.516 124.382 119.914 -0.079 0.000 2.521 222 V HA 0.067 4.188 4.120 0.001 0.000 0.239 222 V C 0.314 176.350 176.094 -0.097 0.000 1.053 222 V CA 0.297 62.574 62.300 -0.038 0.000 1.073 222 V CB 0.703 32.551 31.823 0.043 0.000 0.746 222 V HN 0.446 nan 8.190 nan 0.000 0.476 223 V N 0.223 120.047 119.914 -0.151 0.000 2.971 223 V HA 0.682 4.802 4.120 0.001 0.000 0.309 223 V C -0.463 175.528 176.094 -0.172 0.000 1.130 223 V CA -0.061 62.152 62.300 -0.145 0.000 0.964 223 V CB 2.356 34.094 31.823 -0.143 0.000 1.029 223 V HN 0.506 nan 8.190 nan 0.000 0.427 224 S N 1.231 116.855 115.700 -0.127 0.000 2.841 224 S HA 0.842 5.313 4.470 0.001 0.000 0.318 224 S C 0.802 175.360 174.600 -0.069 0.000 1.127 224 S CA -0.057 58.079 58.200 -0.107 0.000 0.883 224 S CB 1.527 64.674 63.200 -0.089 0.000 1.271 224 S HN 2.443 nan 8.310 nan 0.000 0.567 225 G N -0.135 108.641 108.800 -0.041 0.000 2.168 225 G HA2 -0.213 3.747 3.960 0.001 0.000 0.257 225 G HA3 -0.213 3.747 3.960 0.001 0.000 0.257 225 G C -0.124 174.770 174.900 -0.012 0.000 0.997 225 G CA 0.649 45.739 45.100 -0.018 0.000 0.708 225 G HN 0.710 nan 8.290 nan 0.000 0.520 226 L N -0.706 120.503 121.223 -0.022 0.000 2.466 226 L HA 0.578 4.919 4.340 0.001 0.000 0.257 226 L C 1.178 178.059 176.870 0.019 0.000 1.189 226 L CA -0.803 54.026 54.840 -0.018 0.000 0.813 226 L CB 0.541 42.577 42.059 -0.038 0.000 1.118 226 L HN 0.244 nan 8.230 nan 0.000 0.471 227 R N 1.184 121.700 120.500 0.027 0.000 2.295 227 R HA 0.280 4.621 4.340 0.001 0.000 0.324 227 R C -0.909 175.386 176.300 -0.008 0.000 0.968 227 R CA -0.828 55.277 56.100 0.009 0.000 0.837 227 R CB 0.728 31.082 30.300 0.090 0.000 1.133 227 R HN 0.453 nan 8.270 nan 0.000 0.450 228 Q N 2.612 122.389 119.800 -0.038 0.000 2.337 228 Q HA -0.167 4.174 4.340 0.001 0.000 0.338 228 Q C -1.916 174.091 176.000 0.012 0.000 1.211 228 Q CA 0.093 55.889 55.803 -0.011 0.000 1.072 228 Q CB -0.711 28.019 28.738 -0.012 0.000 1.189 228 Q HN 0.474 nan 8.270 nan 0.000 0.295 229 P HA 0.013 nan 4.420 nan 0.000 0.272 229 P C 0.261 177.564 177.300 0.005 0.000 1.223 229 P CA -0.080 63.024 63.100 0.007 0.000 0.784 229 P CB 1.162 32.856 31.700 -0.010 0.000 0.923 230 V N 0.583 120.506 119.914 0.014 0.000 3.151 230 V HA 0.434 4.555 4.120 0.001 0.000 0.241 230 V C 1.107 177.208 176.094 0.011 0.000 1.173 230 V CA 1.176 63.485 62.300 0.014 0.000 1.154 230 V CB -0.016 31.827 31.823 0.034 0.000 0.898 230 V HN 0.930 nan 8.190 nan 0.000 0.473 231 G N -0.795 108.016 108.800 0.018 0.000 2.320 231 G HA2 0.699 4.660 3.960 0.001 0.000 0.296 231 G HA3 0.699 4.660 3.960 0.001 0.000 0.296 231 G C -1.932 172.984 174.900 0.027 0.000 1.306 231 G CA 0.175 45.295 45.100 0.033 0.000 0.836 231 G HN 0.767 nan 8.290 nan 0.000 0.517 232 A N -0.572 122.267 122.820 0.031 0.000 2.574 232 A HA 0.973 5.293 4.320 0.001 0.000 0.297 232 A C -0.700 176.905 177.584 0.034 0.000 1.062 232 A CA 0.060 52.102 52.037 0.009 0.000 0.686 232 A CB 1.370 20.308 19.000 -0.104 0.000 1.285 232 A HN 2.321 nan 8.150 nan 0.000 0.403 233 L N -0.075 121.196 121.223 0.079 0.000 2.503 233 L HA 0.811 5.152 4.340 0.001 0.000 0.248 233 L C -0.625 176.311 176.870 0.110 0.000 1.126 233 L CA -1.117 53.761 54.840 0.064 0.000 0.929 233 L CB 1.843 43.921 42.059 0.031 0.000 1.544 233 L HN 0.996 nan 8.230 nan 0.000 0.404 234 H N -1.187 117.894 119.070 0.018 0.000 2.676 234 H HA 0.398 4.955 4.556 0.001 0.000 0.352 234 H C -0.243 174.808 175.328 -0.460 0.000 1.193 234 H CA -0.239 55.753 56.048 -0.094 0.000 1.243 234 H CB 1.995 31.702 29.762 -0.091 0.000 1.751 234 H HN 0.679 nan 8.280 nan 0.000 0.567 235 S N 0.042 115.463 115.700 -0.465 0.000 2.478 235 S HA 0.103 4.574 4.470 0.001 0.000 0.222 235 S C 1.612 175.951 174.600 -0.434 0.000 1.008 235 S CA 0.753 58.250 58.200 -1.172 0.000 0.928 235 S CB -0.942 61.776 63.200 -0.804 0.000 0.781 235 S HN 1.116 nan 8.310 nan 0.000 0.518 236 G N 2.195 111.071 108.800 0.127 0.000 2.153 236 G HA2 -0.265 3.696 3.960 0.001 0.000 0.252 236 G HA3 -0.265 3.696 3.960 0.001 0.000 0.252 236 G C 0.290 175.236 174.900 0.076 0.000 0.994 236 G CA 0.785 45.991 45.100 0.176 0.000 0.698 236 G HN 0.729 nan 8.290 nan 0.000 0.521 237 D N -1.152 119.278 120.400 0.050 0.000 2.398 237 D HA 0.387 5.027 4.640 0.001 0.000 0.210 237 D C 1.753 178.089 176.300 0.060 0.000 1.094 237 D CA 0.851 54.911 54.000 0.099 0.000 0.839 237 D CB -0.284 40.636 40.800 0.201 0.000 0.963 237 D HN 1.479 nan 8.370 nan 0.000 0.506 238 G N 0.797 109.608 108.800 0.018 0.000 2.313 238 G HA2 -0.260 3.701 3.960 0.001 0.000 0.215 238 G HA3 -0.260 3.701 3.960 0.001 0.000 0.215 238 G C 0.382 175.280 174.900 -0.004 0.000 1.023 238 G CA 0.159 45.260 45.100 0.001 0.000 0.626 238 G HN 0.802 nan 8.290 nan 0.000 0.503 239 S N 0.957 116.668 115.700 0.018 0.000 2.510 239 S HA 0.488 4.959 4.470 0.001 0.000 0.279 239 S C 0.490 175.072 174.600 -0.031 0.000 1.284 239 S CA 0.298 58.506 58.200 0.013 0.000 1.059 239 S CB 1.350 64.587 63.200 0.062 0.000 0.901 239 S HN 0.504 nan 8.310 nan 0.000 0.491 240 Q N 1.823 121.589 119.800 -0.057 0.000 2.639 240 Q HA 0.167 4.508 4.340 0.001 0.000 0.301 240 Q C 0.079 176.003 176.000 -0.127 0.000 1.029 240 Q CA -0.068 55.682 55.803 -0.090 0.000 0.936 240 Q CB -0.130 28.559 28.738 -0.082 0.000 1.354 240 Q HN 0.566 nan 8.270 nan 0.000 0.417 241 R N 0.772 121.183 120.500 -0.148 0.000 2.679 241 R HA 0.219 4.560 4.340 0.001 0.000 0.268 241 R C -0.777 175.336 176.300 -0.313 0.000 1.044 241 R CA 0.031 55.941 56.100 -0.315 0.000 1.105 241 R CB 0.381 30.441 30.300 -0.400 0.000 0.989 241 R HN 0.152 nan 8.270 nan 0.000 0.447 242 L N 3.900 124.845 121.223 -0.464 0.000 2.376 242 L HA 0.435 4.776 4.340 0.001 0.000 0.275 242 L C -1.611 174.994 176.870 -0.443 0.000 0.987 242 L CA -0.157 54.488 54.840 -0.326 0.000 0.828 242 L CB 1.141 43.007 42.059 -0.322 0.000 1.249 242 L HN 0.435 nan 8.230 nan 0.000 0.409 243 F N 6.351 126.200 119.950 -0.168 0.000 2.391 243 F HA 0.481 5.009 4.527 0.001 0.000 0.359 243 F C 0.319 176.082 175.800 -0.063 0.000 1.122 243 F CA -0.416 57.522 58.000 -0.102 0.000 1.120 243 F CB 1.219 40.212 39.000 -0.011 0.000 1.142 243 F HN 0.406 nan 8.300 nan 0.000 0.483 244 I N 5.059 125.658 120.570 0.047 0.000 2.354 244 I HA 0.456 4.627 4.170 0.001 0.000 0.292 244 I C -1.157 175.005 176.117 0.075 0.000 0.989 244 I CA -0.559 60.754 61.300 0.021 0.000 1.188 244 I CB 0.817 38.778 38.000 -0.066 0.000 1.342 244 I HN 0.368 nan 8.210 nan 0.000 0.457 245 L N 6.813 128.080 121.223 0.073 0.000 2.326 245 L HA 0.498 4.839 4.340 0.001 0.000 0.278 245 L C -0.159 176.757 176.870 0.077 0.000 1.092 245 L CA -0.478 54.414 54.840 0.085 0.000 0.810 245 L CB 0.795 42.896 42.059 0.070 0.000 1.153 245 L HN 0.665 nan 8.230 nan 0.000 0.439 246 E N 1.794 122.064 120.200 0.116 0.000 2.212 246 E HA 0.204 4.555 4.350 0.001 0.000 0.268 246 E C -0.056 176.624 176.600 0.133 0.000 0.902 246 E CA -0.698 55.779 56.400 0.129 0.000 0.779 246 E CB 2.879 32.689 29.700 0.182 0.000 1.172 246 E HN 0.428 nan 8.360 nan 0.000 0.409 247 K N 1.769 122.227 120.400 0.097 0.000 2.211 247 K HA -0.143 4.177 4.320 0.001 0.000 0.203 247 K C 0.983 177.627 176.600 0.074 0.000 1.050 247 K CA 1.201 57.530 56.287 0.069 0.000 0.945 247 K CB 0.235 32.761 32.500 0.044 0.000 0.732 247 K HN 0.480 nan 8.250 nan 0.000 0.451 248 E N -0.963 119.318 120.200 0.135 0.000 2.347 248 E HA -0.052 4.299 4.350 0.001 0.000 0.196 248 E C 0.416 176.998 176.600 -0.031 0.000 1.008 248 E CA 0.633 57.109 56.400 0.127 0.000 0.852 248 E CB 0.260 30.135 29.700 0.291 0.000 0.783 248 E HN 0.484 nan 8.360 nan 0.000 0.505 249 G N 0.521 109.270 108.800 -0.085 0.000 2.441 249 G HA2 -0.144 3.816 3.960 0.001 0.000 0.139 249 G HA3 -0.144 3.816 3.960 0.001 0.000 0.139 249 G C -0.965 173.652 174.900 -0.470 0.000 1.067 249 G CA -0.795 44.142 45.100 -0.272 0.000 0.766 249 G HN 0.082 nan 8.290 nan 0.000 0.484 250 Y N -1.108 119.192 120.300 -0.000 0.000 2.462 250 Y HA 0.666 5.217 4.550 0.001 0.000 0.346 250 Y C 0.186 176.107 175.900 0.036 0.000 0.976 250 Y CA -1.345 56.757 58.100 0.005 0.000 1.044 250 Y CB 2.521 40.981 38.460 0.000 0.000 1.230 250 Y HN 0.125 nan 8.280 nan 0.000 0.455 251 V N 3.503 123.555 119.914 0.230 0.000 2.378 251 V HA 0.415 4.536 4.120 0.001 0.000 0.288 251 V C -0.495 175.779 176.094 0.301 0.000 1.016 251 V CA -1.264 61.194 62.300 0.264 0.000 0.840 251 V CB 1.169 33.191 31.823 0.333 0.000 0.994 251 V HN 0.673 nan 8.190 nan 0.000 0.431 252 K N 4.455 124.968 120.400 0.189 0.000 2.118 252 K HA 0.699 5.019 4.320 0.001 0.000 0.254 252 K C -0.888 175.691 176.600 -0.036 0.000 0.961 252 K CA -0.666 55.680 56.287 0.099 0.000 0.876 252 K CB 2.386 34.893 32.500 0.012 0.000 1.077 252 K HN 0.492 nan 8.250 nan 0.000 0.440 253 I N 2.823 123.298 120.570 -0.158 0.000 2.359 253 I HA 0.168 4.338 4.170 0.001 0.000 0.294 253 I C -0.871 174.909 176.117 -0.562 0.000 0.987 253 I CA -0.924 60.062 61.300 -0.523 0.000 1.225 253 I CB 1.127 38.795 38.000 -0.555 0.000 1.366 253 I HN 0.280 nan 8.210 nan 0.000 0.466 254 L N 6.725 127.605 121.223 -0.570 0.000 2.296 254 L HA 0.449 4.789 4.340 0.001 0.000 0.286 254 L C 0.093 176.635 176.870 -0.547 0.000 1.023 254 L CA 0.261 54.804 54.840 -0.494 0.000 0.812 254 L CB 1.563 43.405 42.059 -0.362 0.000 1.223 254 L HN 0.476 nan 8.230 nan 0.000 0.421 255 T N 6.853 121.066 114.554 -0.569 0.000 2.913 255 T HA 0.289 4.640 4.350 0.001 0.000 0.297 255 T C -1.748 172.788 174.700 -0.273 0.000 1.029 255 T CA -0.983 60.831 62.100 -0.477 0.000 1.104 255 T CB 1.142 69.712 68.868 -0.498 0.000 0.964 255 T HN 0.592 nan 8.240 nan 0.000 0.532 256 P HA -0.016 nan 4.420 nan 0.000 0.230 256 P C 0.719 177.963 177.300 -0.092 0.000 1.158 256 P CA 0.755 63.779 63.100 -0.126 0.000 0.769 256 P CB 0.395 32.039 31.700 -0.094 0.000 0.807 257 E N -0.361 119.780 120.200 -0.098 0.000 2.479 257 E HA 0.239 4.590 4.350 0.001 0.000 0.193 257 E C 1.176 177.729 176.600 -0.079 0.000 1.049 257 E CA 0.582 56.940 56.400 -0.069 0.000 0.870 257 E CB -0.603 29.066 29.700 -0.051 0.000 0.944 257 E HN 0.207 nan 8.360 nan 0.000 0.492 258 G N 0.421 109.150 108.800 -0.118 0.000 2.138 258 G HA2 -0.184 3.776 3.960 0.001 0.000 0.193 258 G HA3 -0.184 3.776 3.960 0.001 0.000 0.193 258 G C -0.305 174.515 174.900 -0.134 0.000 0.998 258 G CA -0.113 44.916 45.100 -0.118 0.000 0.668 258 G HN 0.153 nan 8.290 nan 0.000 0.516 259 E N 0.364 120.459 120.200 -0.174 0.000 2.191 259 E HA 0.448 4.798 4.350 0.001 0.000 0.278 259 E C 0.334 176.777 176.600 -0.262 0.000 0.972 259 E CA -0.710 55.596 56.400 -0.157 0.000 0.804 259 E CB 1.481 31.139 29.700 -0.070 0.000 1.110 259 E HN 0.206 nan 8.360 nan 0.000 0.394 260 I N 3.814 124.283 120.570 -0.167 0.000 2.312 260 I HA 0.175 4.346 4.170 0.001 0.000 0.291 260 I C 0.609 176.717 176.117 -0.016 0.000 1.031 260 I CA -0.316 60.881 61.300 -0.172 0.000 1.293 260 I CB -0.290 37.639 38.000 -0.118 0.000 1.403 260 I HN 0.358 nan 8.210 nan 0.000 0.484 261 F N 5.606 125.483 119.950 -0.122 0.000 2.572 261 F HA -0.019 4.508 4.527 0.001 0.000 0.370 261 F C 1.781 177.540 175.800 -0.068 0.000 1.103 261 F CA -0.242 57.697 58.000 -0.102 0.000 1.286 261 F CB 1.036 39.968 39.000 -0.114 0.000 1.105 261 F HN 0.575 nan 8.300 nan 0.000 0.583 262 K N 1.799 122.277 120.400 0.130 0.000 2.057 262 K HA -0.175 4.146 4.320 0.001 0.000 0.207 262 K C 0.446 177.070 176.600 0.040 0.000 1.049 262 K CA 1.185 57.496 56.287 0.041 0.000 0.931 262 K CB 0.033 32.535 32.500 0.004 0.000 0.714 262 K HN 0.483 nan 8.250 nan 0.000 0.440 263 E N 1.701 121.933 120.200 0.053 0.000 2.290 263 E HA 0.137 4.488 4.350 0.001 0.000 0.277 263 E C -2.476 174.204 176.600 0.133 0.000 1.035 263 E CA -2.355 54.084 56.400 0.065 0.000 0.873 263 E CB 1.131 30.855 29.700 0.040 0.000 1.029 263 E HN 0.074 nan 8.360 nan 0.000 0.419 264 P HA -0.036 nan 4.420 nan 0.000 0.269 264 P C -0.260 177.189 177.300 0.247 0.000 1.215 264 P CA 0.061 63.273 63.100 0.187 0.000 0.780 264 P CB 0.355 32.171 31.700 0.194 0.000 0.898 265 Y N 2.264 122.678 120.300 0.191 0.000 2.263 265 Y HA 0.132 4.683 4.550 0.001 0.000 0.292 265 Y C 0.389 176.371 175.900 0.137 0.000 1.130 265 Y CA 1.302 59.547 58.100 0.241 0.000 1.179 265 Y CB 0.378 39.084 38.460 0.409 0.000 0.998 265 Y HN 0.132 nan 8.280 nan 0.000 0.532 266 L N 2.001 123.279 121.223 0.092 0.000 2.446 266 L HA 0.280 4.621 4.340 0.001 0.000 0.268 266 L C -1.900 174.939 176.870 -0.051 0.000 0.975 266 L CA -0.370 54.395 54.840 -0.126 0.000 0.848 266 L CB 1.349 43.318 42.059 -0.151 0.000 1.225 266 L HN 0.098 nan 8.230 nan 0.000 0.410 267 D N 5.320 125.668 120.400 -0.087 0.000 2.464 267 D HA 0.270 4.910 4.640 0.001 0.000 0.243 267 D C 0.129 176.342 176.300 -0.144 0.000 1.104 267 D CA -0.047 53.920 54.000 -0.055 0.000 0.883 267 D CB 0.850 41.712 40.800 0.104 0.000 1.050 267 D HN 0.581 nan 8.370 nan 0.000 0.524 268 I N 3.529 123.934 120.570 -0.276 0.000 3.947 268 I HA 0.013 4.184 4.170 0.001 0.000 0.327 268 I C 1.590 177.509 176.117 -0.330 0.000 1.519 268 I CA -0.240 60.870 61.300 -0.316 0.000 1.122 268 I CB 0.067 37.796 38.000 -0.453 0.000 1.146 268 I HN 0.481 nan 8.210 nan 0.000 0.442 269 H N 0.835 119.618 119.070 -0.479 0.000 2.489 269 H HA -0.102 4.454 4.556 0.001 0.000 0.293 269 H C 1.220 176.422 175.328 -0.210 0.000 1.066 269 H CA 1.002 56.788 56.048 -0.438 0.000 1.305 269 H CB -0.190 29.187 29.762 -0.642 0.000 1.386 269 H HN 0.334 nan 8.280 nan 0.000 0.551 270 K N 0.422 120.395 120.400 -0.712 0.000 2.167 270 K HA 0.084 4.405 4.320 0.001 0.000 0.203 270 K C 2.498 178.966 176.600 -0.219 0.000 1.052 270 K CA 0.718 56.708 56.287 -0.495 0.000 0.956 270 K CB 0.271 32.524 32.500 -0.412 0.000 0.735 270 K HN 0.235 nan 8.250 nan 0.000 0.451 271 L N 0.858 121.970 121.223 -0.185 0.000 2.179 271 L HA -0.003 4.337 4.340 0.001 0.000 0.208 271 L C 1.072 177.956 176.870 0.025 0.000 1.096 271 L CA 0.175 54.981 54.840 -0.056 0.000 0.779 271 L CB 0.092 42.114 42.059 -0.063 0.000 0.922 271 L HN -0.003 nan 8.230 nan 0.000 0.443 272 V N 0.445 120.315 119.914 -0.074 0.000 2.465 272 V HA 0.190 4.311 4.120 0.001 0.000 0.279 272 V C -0.110 175.996 176.094 0.021 0.000 1.045 272 V CA -0.642 61.682 62.300 0.041 0.000 0.938 272 V CB 1.452 33.255 31.823 -0.033 0.000 0.986 272 V HN 0.245 nan 8.190 nan 0.000 0.467 273 Q N 5.202 125.031 119.800 0.048 0.000 2.423 273 Q HA 0.350 4.690 4.340 0.001 0.000 0.235 273 Q C -0.130 175.856 176.000 -0.023 0.000 1.100 273 Q CA 0.175 55.982 55.803 0.006 0.000 0.908 273 Q CB 0.455 29.196 28.738 0.005 0.000 1.312 273 Q HN 1.004 nan 8.270 nan 0.000 0.497 274 S N 2.116 117.813 115.700 -0.005 0.000 2.404 274 S HA 0.626 5.097 4.470 0.001 0.000 0.309 274 S C 0.423 175.021 174.600 -0.003 0.000 1.076 274 S CA -0.499 57.699 58.200 -0.003 0.000 1.095 274 S CB 0.966 64.180 63.200 0.024 0.000 0.972 274 S HN 0.662 nan 8.310 nan 0.000 0.484 275 G N 4.399 113.185 108.800 -0.024 0.000 2.346 275 G HA2 0.377 4.338 3.960 0.001 0.000 0.275 275 G HA3 0.377 4.338 3.960 0.001 0.000 0.275 275 G C 0.929 175.828 174.900 -0.001 0.000 1.190 275 G CA -0.481 44.610 45.100 -0.016 0.000 1.015 275 G HN 1.019 nan 8.290 nan 0.000 0.441 276 I N 1.429 122.003 120.570 0.006 0.000 4.721 276 I HA -0.460 3.710 4.170 0.001 0.000 0.070 276 I C 2.408 178.528 176.117 0.004 0.000 0.653 276 I CA 1.801 63.106 61.300 0.007 0.000 0.579 276 I CB -0.902 37.105 38.000 0.010 0.000 0.516 276 I HN 0.384 nan 8.210 nan 0.000 0.216 277 K N 1.552 121.955 120.400 0.006 0.000 2.384 277 K HA -0.308 4.012 4.320 0.001 0.000 0.197 277 K C 1.046 177.647 176.600 0.002 0.000 0.769 277 K CA 2.599 58.889 56.287 0.006 0.000 1.051 277 K CB -2.041 30.465 32.500 0.010 0.000 1.156 277 K HN 1.496 nan 8.250 nan 0.000 0.594 278 G N -1.543 107.258 108.800 0.001 0.000 3.355 278 G HA2 0.315 4.275 3.960 0.001 0.000 0.686 278 G HA3 0.315 4.275 3.960 0.001 0.000 0.686 278 G C 0.596 175.494 174.900 -0.003 0.000 1.097 278 G CA 0.494 45.592 45.100 -0.004 0.000 0.881 278 G HN 1.046 nan 8.290 nan 0.000 0.550 279 G N 1.380 110.178 108.800 -0.003 0.000 2.320 279 G HA2 -0.237 3.723 3.960 0.001 0.000 0.242 279 G HA3 -0.237 3.723 3.960 0.001 0.000 0.242 279 G C 0.503 175.418 174.900 0.024 0.000 1.033 279 G CA 1.244 46.349 45.100 0.007 0.000 0.620 279 G HN 1.655 nan 8.290 nan 0.000 0.517 280 D N 1.148 121.560 120.400 0.020 0.000 2.425 280 D HA 0.329 4.970 4.640 0.001 0.000 0.247 280 D C 0.812 177.121 176.300 0.015 0.000 1.147 280 D CA 0.226 54.239 54.000 0.022 0.000 0.879 280 D CB 0.823 41.629 40.800 0.011 0.000 1.179 280 D HN 0.492 nan 8.370 nan 0.000 0.456 281 E N 2.657 122.870 120.200 0.022 0.000 2.558 281 E HA 0.084 4.435 4.350 0.001 0.000 0.205 281 E C 0.968 177.567 176.600 -0.003 0.000 1.006 281 E CA -0.152 56.261 56.400 0.023 0.000 0.961 281 E CB 0.380 30.112 29.700 0.055 0.000 1.044 281 E HN 0.261 nan 8.360 nan 0.000 0.465 282 R N -0.580 119.892 120.500 -0.046 0.000 2.320 282 R HA 0.142 4.483 4.340 0.001 0.000 0.211 282 R C 0.938 177.191 176.300 -0.079 0.000 0.931 282 R CA 0.228 56.245 56.100 -0.138 0.000 1.071 282 R CB 0.412 30.581 30.300 -0.219 0.000 1.025 282 R HN 0.129 nan 8.270 nan 0.000 0.495 283 G N 0.270 109.061 108.800 -0.014 0.000 2.783 283 G HA2 0.121 4.081 3.960 0.001 0.000 0.182 283 G HA3 0.121 4.081 3.960 0.001 0.000 0.182 283 G C -0.760 174.175 174.900 0.058 0.000 1.516 283 G CA -0.591 44.520 45.100 0.018 0.000 1.079 283 G HN 0.181 nan 8.290 nan 0.000 0.573 284 L N 0.236 121.494 121.223 0.057 0.000 2.331 284 L HA 0.442 4.783 4.340 0.001 0.000 0.278 284 L C 0.597 177.511 176.870 0.074 0.000 1.106 284 L CA 0.106 54.994 54.840 0.080 0.000 0.824 284 L CB 0.841 42.918 42.059 0.030 0.000 1.142 284 L HN 0.430 nan 8.230 nan 0.000 0.443 285 L N 2.615 123.891 121.223 0.088 0.000 2.433 285 L HA 0.415 4.756 4.340 0.001 0.000 0.200 285 L C 0.717 177.618 176.870 0.053 0.000 1.059 285 L CA 0.207 55.085 54.840 0.063 0.000 0.835 285 L CB -0.066 42.029 42.059 0.060 0.000 1.076 285 L HN 0.695 nan 8.230 nan 0.000 0.481 286 S N -0.521 115.211 115.700 0.053 0.000 2.547 286 S HA 0.596 5.067 4.470 0.001 0.000 0.270 286 S C -1.788 172.824 174.600 0.020 0.000 1.150 286 S CA -0.536 57.684 58.200 0.033 0.000 0.850 286 S CB 1.704 64.916 63.200 0.020 0.000 1.118 286 S HN 0.103 nan 8.310 nan 0.000 0.461 287 L N 2.708 123.928 121.223 -0.005 0.000 2.381 287 L HA 0.938 5.278 4.340 0.001 0.000 0.268 287 L C -0.827 175.995 176.870 -0.080 0.000 0.997 287 L CA -0.580 54.217 54.840 -0.072 0.000 0.818 287 L CB 1.825 43.817 42.059 -0.111 0.000 1.310 287 L HN 0.903 nan 8.230 nan 0.000 0.416 288 A N 3.408 126.161 122.820 -0.112 0.000 2.455 288 A HA 0.705 5.025 4.320 0.001 0.000 0.300 288 A C -1.618 175.990 177.584 0.040 0.000 1.040 288 A CA -0.386 51.659 52.037 0.014 0.000 0.697 288 A CB 1.129 20.157 19.000 0.047 0.000 1.265 288 A HN 0.506 nan 8.150 nan 0.000 0.407 289 F N 1.717 121.754 119.950 0.146 0.000 2.397 289 F HA 0.343 4.871 4.527 0.001 0.000 0.331 289 F C 1.141 177.106 175.800 0.274 0.000 1.090 289 F CA 0.001 58.069 58.000 0.114 0.000 1.065 289 F CB 1.068 39.924 39.000 -0.239 0.000 1.184 289 F HN 0.638 nan 8.300 nan 0.000 0.499 290 H N 4.244 123.550 119.070 0.395 0.000 2.764 290 H HA 0.093 4.650 4.556 0.001 0.000 0.341 290 H C -1.769 173.524 175.328 -0.058 0.000 1.072 290 H CA -1.462 54.605 56.048 0.031 0.000 1.444 290 H CB 1.596 31.469 29.762 0.185 0.000 1.458 290 H HN 0.301 nan 8.280 nan 0.000 0.572 291 P HA -0.130 nan 4.420 nan 0.000 0.219 291 P C 0.376 177.738 177.300 0.102 0.000 1.144 291 P CA 1.276 64.266 63.100 -0.183 0.000 0.806 291 P CB 0.341 31.813 31.700 -0.379 0.000 0.771 292 N N -2.084 116.863 118.700 0.412 0.000 2.480 292 N HA 0.060 4.800 4.740 0.001 0.000 0.281 292 N C 0.640 176.284 175.510 0.224 0.000 1.381 292 N CA -0.313 52.904 53.050 0.278 0.000 0.903 292 N CB -0.114 38.483 38.487 0.184 0.000 1.274 292 N HN 0.155 nan 8.380 nan 0.000 0.505 293 Y N 1.725 122.130 120.300 0.175 0.000 2.207 293 Y HA -0.207 4.343 4.550 0.001 0.000 0.287 293 Y C 2.355 178.306 175.900 0.085 0.000 1.156 293 Y CA 1.786 59.973 58.100 0.146 0.000 1.182 293 Y CB 0.300 38.901 38.460 0.235 0.000 0.979 293 Y HN 0.003 nan 8.280 nan 0.000 0.521 294 K N 0.347 120.885 120.400 0.231 0.000 2.218 294 K HA -0.222 4.099 4.320 0.001 0.000 0.205 294 K C 1.729 178.323 176.600 -0.009 0.000 1.046 294 K CA 1.840 58.193 56.287 0.109 0.000 0.933 294 K CB -0.000 32.571 32.500 0.118 0.000 0.728 294 K HN 0.390 nan 8.250 nan 0.000 0.454 295 K N -0.287 120.103 120.400 -0.016 0.000 2.108 295 K HA -0.032 4.288 4.320 0.001 0.000 0.204 295 K C 1.709 178.248 176.600 -0.102 0.000 1.036 295 K CA 1.252 57.512 56.287 -0.045 0.000 0.965 295 K CB -0.079 32.411 32.500 -0.017 0.000 0.804 295 K HN 0.232 nan 8.250 nan 0.000 0.454 296 N N -0.207 118.414 118.700 -0.131 0.000 2.392 296 N HA 0.015 4.755 4.740 0.001 0.000 0.177 296 N C 0.782 176.161 175.510 -0.219 0.000 1.066 296 N CA 0.792 53.746 53.050 -0.159 0.000 0.895 296 N CB 0.267 38.639 38.487 -0.190 0.000 0.988 296 N HN 0.215 nan 8.380 nan 0.000 0.457 297 G N 0.338 108.903 108.800 -0.391 0.000 2.295 297 G HA2 -0.299 3.662 3.960 0.001 0.000 0.287 297 G HA3 -0.299 3.662 3.960 0.001 0.000 0.287 297 G C -0.736 174.029 174.900 -0.225 0.000 1.055 297 G CA 0.172 44.831 45.100 -0.735 0.000 0.922 297 G HN 0.467 nan 8.290 nan 0.000 0.503 298 K N -0.376 120.059 120.400 0.058 0.000 2.235 298 K HA 0.606 4.927 4.320 0.001 0.000 0.266 298 K C 0.027 176.691 176.600 0.106 0.000 0.980 298 K CA -0.792 55.524 56.287 0.048 0.000 0.849 298 K CB 1.559 34.033 32.500 -0.044 0.000 1.098 298 K HN 0.111 nan 8.250 nan 0.000 0.445 299 L N 2.568 123.686 121.223 -0.176 0.000 2.358 299 L HA 0.473 4.814 4.340 0.001 0.000 0.268 299 L C -0.801 175.636 176.870 -0.723 0.000 1.032 299 L CA -0.576 54.063 54.840 -0.334 0.000 0.805 299 L CB 0.418 42.340 42.059 -0.228 0.000 1.253 299 L HN 0.426 nan 8.230 nan 0.000 0.452 300 Y N 0.164 120.394 120.300 -0.115 0.000 2.354 300 Y HA 0.644 5.195 4.550 0.001 0.000 0.330 300 Y C -0.657 175.176 175.900 -0.113 0.000 1.011 300 Y CA -0.963 57.056 58.100 -0.135 0.000 1.099 300 Y CB 1.976 40.340 38.460 -0.160 0.000 1.179 300 Y HN 0.136 nan 8.280 nan 0.000 0.442 301 V N 2.791 122.754 119.914 0.080 0.000 2.555 301 V HA 0.596 4.717 4.120 0.001 0.000 0.302 301 V C -0.555 175.629 176.094 0.150 0.000 1.038 301 V CA -0.930 61.441 62.300 0.119 0.000 0.887 301 V CB 1.998 33.940 31.823 0.197 0.000 0.991 301 V HN 0.795 nan 8.190 nan 0.000 0.434 302 S N 4.704 120.474 115.700 0.117 0.000 2.449 302 S HA 0.870 5.340 4.470 0.001 0.000 0.310 302 S C -0.946 173.755 174.600 0.169 0.000 1.096 302 S CA -0.614 57.629 58.200 0.071 0.000 1.095 302 S CB 1.126 64.329 63.200 0.005 0.000 1.007 302 S HN 0.916 nan 8.310 nan 0.000 0.474 303 Y N -0.954 119.357 120.300 0.018 0.000 2.689 303 Y HA 0.811 5.362 4.550 0.001 0.000 0.333 303 Y C -0.792 175.126 175.900 0.030 0.000 1.190 303 Y CA -1.229 56.880 58.100 0.017 0.000 1.063 303 Y CB 0.806 39.272 38.460 0.010 0.000 1.294 303 Y HN 0.448 nan 8.280 nan 0.000 0.466 304 T N 1.693 116.356 114.554 0.182 0.000 2.794 304 T HA 0.576 4.926 4.350 0.001 0.000 0.280 304 T C -0.814 173.983 174.700 0.162 0.000 0.987 304 T CA -0.349 61.800 62.100 0.082 0.000 0.993 304 T CB 1.306 70.145 68.868 -0.049 0.000 0.939 304 T HN 0.843 nan 8.240 nan 0.000 0.449 305 T N 2.737 117.367 114.554 0.128 0.000 2.864 305 T HA 0.610 4.960 4.350 0.001 0.000 0.299 305 T C -1.114 173.687 174.700 0.168 0.000 1.166 305 T CA -0.728 61.475 62.100 0.172 0.000 1.007 305 T CB 1.315 70.314 68.868 0.218 0.000 1.219 305 T HN 0.463 nan 8.240 nan 0.000 0.506 310 W N 4.568 125.833 121.300 -0.059 0.000 2.365 310 W HA 0.582 5.243 4.660 0.001 0.000 0.316 310 W C -0.905 175.549 176.519 -0.109 0.000 1.164 310 W CA 0.042 57.268 57.345 -0.198 0.000 1.204 310 W CB 1.698 30.824 29.460 -0.557 0.000 1.213 310 W HN 0.683 nan 8.180 nan 0.000 0.539 311 A N 6.394 128.984 122.820 -0.383 0.000 2.579 311 A HA 0.246 4.567 4.320 0.001 0.000 0.254 311 A C 0.044 177.426 177.584 -0.337 0.000 0.873 311 A CA -0.259 51.666 52.037 -0.186 0.000 1.106 311 A CB -0.579 18.365 19.000 -0.093 0.000 1.222 311 A HN 0.531 nan 8.150 nan 0.000 0.470 312 I N -1.090 119.047 120.570 -0.722 0.000 4.025 312 I HA 0.492 4.663 4.170 0.001 0.000 0.336 312 I C 1.013 177.172 176.117 0.070 0.000 1.390 312 I CA 0.463 61.488 61.300 -0.459 0.000 1.099 312 I CB 0.674 38.169 38.000 -0.841 0.000 1.049 312 I HN 0.384 nan 8.210 nan 0.000 0.394 313 G N 1.449 110.460 108.800 0.352 0.000 2.323 313 G HA2 0.235 4.196 3.960 0.001 0.000 0.291 313 G HA3 0.235 4.196 3.960 0.001 0.000 0.291 313 G C -3.196 171.934 174.900 0.383 0.000 1.278 313 G CA -0.639 44.682 45.100 0.368 0.000 0.860 313 G HN -0.197 nan 8.290 nan 0.000 0.504 314 P HA 0.506 nan 4.420 nan 0.000 0.278 314 P C -0.940 176.453 177.300 0.156 0.000 1.238 314 P CA 0.202 63.402 63.100 0.167 0.000 0.794 314 P CB 0.977 32.715 31.700 0.064 0.000 0.955 315 H N -2.013 117.006 119.070 -0.085 0.000 3.005 315 H HA 0.299 4.855 4.556 0.001 0.000 0.311 315 H C -0.614 174.634 175.328 -0.133 0.000 1.366 315 H CA -0.688 55.246 56.048 -0.190 0.000 1.210 315 H CB 0.196 29.764 29.762 -0.324 0.000 1.894 315 H HN 0.268 nan 8.280 nan 0.000 0.520 316 D N -0.683 119.562 120.400 -0.259 0.000 2.338 316 D HA 0.070 4.711 4.640 0.001 0.000 0.224 316 D C 0.140 176.425 176.300 -0.026 0.000 0.967 316 D CA 1.575 55.458 54.000 -0.196 0.000 0.896 316 D CB 0.524 41.291 40.800 -0.054 0.000 1.028 316 D HN 0.724 nan 8.370 nan 0.000 0.493 317 H N -2.108 116.979 119.070 0.029 0.000 2.902 317 H HA 0.430 4.986 4.556 0.001 0.000 0.297 317 H C -1.058 174.276 175.328 0.010 0.000 1.406 317 H CA -1.196 54.928 56.048 0.126 0.000 1.134 317 H CB 0.603 30.389 29.762 0.040 0.000 1.833 317 H HN -0.068 nan 8.280 nan 0.000 0.527 318 I N -0.108 120.487 120.570 0.042 0.000 2.466 318 I HA 0.428 4.598 4.170 0.001 0.000 0.289 318 I C -1.058 175.043 176.117 -0.028 0.000 1.026 318 I CA -1.216 59.980 61.300 -0.172 0.000 1.078 318 I CB 2.092 39.877 38.000 -0.358 0.000 1.249 318 I HN 0.573 nan 8.210 nan 0.000 0.429 319 L N 6.257 127.448 121.223 -0.052 0.000 2.361 319 L HA 0.413 4.754 4.340 0.001 0.000 0.278 319 L C 0.115 176.901 176.870 -0.140 0.000 1.113 319 L CA 0.013 54.827 54.840 -0.044 0.000 0.849 319 L CB 0.414 42.467 42.059 -0.010 0.000 1.155 319 L HN 0.777 nan 8.230 nan 0.000 0.452 320 R N 3.397 123.737 120.500 -0.267 0.000 2.668 320 R HA 0.713 5.054 4.340 0.001 0.000 0.279 320 R C -1.555 174.579 176.300 -0.276 0.000 0.976 320 R CA -0.709 55.190 56.100 -0.334 0.000 0.978 320 R CB 1.902 31.826 30.300 -0.627 0.000 1.133 320 R HN 0.488 nan 8.270 nan 0.000 0.484 321 V N 4.046 123.868 119.914 -0.153 0.000 2.482 321 V HA 0.393 4.513 4.120 0.001 0.000 0.295 321 V C -0.786 175.287 176.094 -0.035 0.000 1.026 321 V CA -0.675 61.576 62.300 -0.081 0.000 0.856 321 V CB 1.774 33.551 31.823 -0.077 0.000 1.001 321 V HN 0.482 nan 8.190 nan 0.000 0.424 322 V N 3.564 123.460 119.914 -0.030 0.000 2.823 322 V HA 0.524 4.644 4.120 0.001 0.000 0.312 322 V C -0.231 175.711 176.094 -0.253 0.000 1.072 322 V CA -0.778 61.471 62.300 -0.085 0.000 0.937 322 V CB 2.304 34.165 31.823 0.064 0.000 1.013 322 V HN 0.917 nan 8.190 nan 0.000 0.430 323 E N 2.001 121.914 120.200 -0.477 0.000 2.156 323 E HA 0.471 4.821 4.350 0.001 0.000 0.279 323 E C -1.822 174.467 176.600 -0.519 0.000 0.965 323 E CA -0.356 55.683 56.400 -0.601 0.000 0.789 323 E CB 1.085 30.385 29.700 -0.666 0.000 1.098 323 E HN 0.608 nan 8.360 nan 0.000 0.397 324 Y N 1.410 121.511 120.300 -0.331 0.000 2.567 324 Y HA 0.418 4.968 4.550 0.001 0.000 0.333 324 Y C 0.070 175.861 175.900 -0.183 0.000 1.106 324 Y CA -0.467 57.511 58.100 -0.203 0.000 1.157 324 Y CB 2.480 40.836 38.460 -0.175 0.000 1.277 324 Y HN 0.371 nan 8.280 nan 0.000 0.490 325 T N 1.402 116.004 114.554 0.080 0.000 2.916 325 T HA 0.431 4.782 4.350 0.001 0.000 0.298 325 T C -1.003 173.719 174.700 0.038 0.000 1.031 325 T CA -0.920 61.195 62.100 0.025 0.000 0.993 325 T CB 1.081 69.943 68.868 -0.011 0.000 1.045 325 T HN 0.466 nan 8.240 nan 0.000 0.454 326 V N 1.423 121.362 119.914 0.042 0.000 2.901 326 V HA 0.245 4.366 4.120 0.001 0.000 0.307 326 V C 1.162 177.259 176.094 0.005 0.000 1.084 326 V CA -0.727 61.602 62.300 0.048 0.000 1.184 326 V CB 0.448 32.339 31.823 0.114 0.000 0.941 326 V HN 1.005 nan 8.190 nan 0.000 0.493 327 S N 3.247 118.949 115.700 0.003 0.000 2.575 327 S HA 0.017 4.488 4.470 0.001 0.000 0.295 327 S C 1.503 176.098 174.600 -0.008 0.000 1.267 327 S CA 0.002 58.201 58.200 -0.002 0.000 1.074 327 S CB 0.033 63.235 63.200 0.003 0.000 0.829 327 S HN 0.827 nan 8.310 nan 0.000 0.497 328 R N 4.026 124.514 120.500 -0.020 0.000 2.249 328 R HA -0.066 4.275 4.340 0.001 0.000 0.230 328 R C 1.600 177.885 176.300 -0.026 0.000 1.121 328 R CA 1.326 57.407 56.100 -0.031 0.000 0.997 328 R CB -0.170 30.107 30.300 -0.038 0.000 0.867 328 R HN 0.553 nan 8.270 nan 0.000 0.465 329 K N -0.257 120.132 120.400 -0.017 0.000 2.348 329 K HA 0.073 4.394 4.320 0.001 0.000 0.194 329 K C 0.071 176.666 176.600 -0.008 0.000 1.052 329 K CA 0.121 56.399 56.287 -0.014 0.000 1.004 329 K CB 0.382 32.875 32.500 -0.012 0.000 0.873 329 K HN -0.038 nan 8.250 nan 0.000 0.523 330 N N 0.709 119.411 118.700 0.002 0.000 2.576 330 N HA 0.138 4.879 4.740 0.001 0.000 0.269 330 N C -2.421 173.104 175.510 0.025 0.000 1.058 330 N CA -2.154 50.906 53.050 0.016 0.000 0.860 330 N CB 1.595 40.108 38.487 0.042 0.000 1.249 330 N HN -0.216 nan 8.380 nan 0.000 0.525 331 P HA -0.046 nan 4.420 nan 0.000 0.234 331 P C -0.219 177.084 177.300 0.005 0.000 1.167 331 P CA 1.052 64.105 63.100 -0.078 0.000 0.763 331 P CB 0.076 31.637 31.700 -0.232 0.000 0.835 332 H N -1.750 117.511 119.070 0.318 0.000 2.505 332 H HA 0.383 4.940 4.556 0.001 0.000 0.286 332 H C 0.515 176.153 175.328 0.517 0.000 1.072 332 H CA -0.218 56.106 56.048 0.460 0.000 1.141 332 H CB 0.544 30.502 29.762 0.327 0.000 1.550 332 H HN 0.118 nan 8.280 nan 0.000 0.547 333 Q N 1.405 121.436 119.800 0.385 0.000 2.320 333 Q HA 0.299 4.639 4.340 0.001 0.000 0.272 333 Q C -1.286 174.643 176.000 -0.118 0.000 1.023 333 Q CA -0.891 54.962 55.803 0.083 0.000 0.855 333 Q CB 2.939 31.726 28.738 0.081 0.000 1.367 333 Q HN 0.222 nan 8.270 nan 0.000 0.406 334 V N 1.835 121.501 119.914 -0.413 0.000 2.686 334 V HA 0.511 4.631 4.120 0.001 0.000 0.295 334 V C -0.658 175.353 176.094 -0.139 0.000 1.057 334 V CA -0.282 61.849 62.300 -0.280 0.000 1.012 334 V CB 1.566 33.137 31.823 -0.421 0.000 1.006 334 V HN 0.858 nan 8.190 nan 0.000 0.477 335 D N 4.967 125.346 120.400 -0.036 0.000 2.249 335 D HA 0.196 4.837 4.640 0.001 0.000 0.246 335 D C 0.893 177.245 176.300 0.087 0.000 1.114 335 D CA -0.493 53.510 54.000 0.005 0.000 0.854 335 D CB 1.706 42.513 40.800 0.011 0.000 1.132 335 D HN 0.576 nan 8.370 nan 0.000 0.461 336 L N 1.883 123.153 121.223 0.078 0.000 2.450 336 L HA -0.082 4.259 4.340 0.001 0.000 0.224 336 L C 2.315 179.316 176.870 0.219 0.000 1.149 336 L CA 0.556 55.524 54.840 0.213 0.000 0.816 336 L CB -0.429 41.680 42.059 0.083 0.000 0.932 336 L HN 0.277 nan 8.230 nan 0.000 0.449 337 R N -0.114 120.450 120.500 0.107 0.000 2.280 337 R HA -0.047 4.293 4.340 0.001 0.000 0.207 337 R C 1.797 178.113 176.300 0.027 0.000 1.043 337 R CA 1.376 57.511 56.100 0.058 0.000 1.006 337 R CB -0.483 29.839 30.300 0.036 0.000 0.885 337 R HN 0.449 nan 8.270 nan 0.000 0.467 338 T N -1.762 112.807 114.554 0.024 0.000 3.144 338 T HA 0.289 4.640 4.350 0.001 0.000 0.249 338 T C 0.843 175.403 174.700 -0.234 0.000 1.089 338 T CA -0.130 61.944 62.100 -0.045 0.000 0.989 338 T CB 0.231 69.097 68.868 -0.002 0.000 0.992 338 T HN 0.144 nan 8.240 nan 0.000 0.540 339 A N 2.232 124.825 122.820 -0.379 0.000 2.561 339 A HA 0.328 4.649 4.320 0.001 0.000 0.251 339 A C 0.485 177.882 177.584 -0.311 0.000 1.062 339 A CA -0.082 51.561 52.037 -0.658 0.000 0.761 339 A CB -0.060 18.680 19.000 -0.433 0.000 0.986 339 A HN 0.449 nan 8.150 nan 0.000 0.510 340 R N 3.114 123.434 120.500 -0.300 0.000 2.358 340 R HA 0.308 4.649 4.340 0.001 0.000 0.309 340 R C -1.070 175.251 176.300 0.036 0.000 1.026 340 R CA -0.604 55.432 56.100 -0.106 0.000 0.909 340 R CB 1.593 31.857 30.300 -0.059 0.000 1.153 340 R HN 0.548 nan 8.270 nan 0.000 0.515 341 V N 5.191 125.140 119.914 0.058 0.000 2.540 341 V HA -0.042 4.078 4.120 0.001 0.000 0.297 341 V C 1.122 177.410 176.094 0.322 0.000 1.024 341 V CA 1.112 63.490 62.300 0.131 0.000 1.105 341 V CB 0.176 32.050 31.823 0.086 0.000 0.938 341 V HN 0.745 nan 8.190 nan 0.000 0.482 342 F N 3.881 123.845 119.950 0.023 0.000 2.315 342 F HA 0.369 4.897 4.527 0.001 0.000 0.284 342 F C 0.727 176.589 175.800 0.103 0.000 1.049 342 F CA 0.081 58.140 58.000 0.098 0.000 1.323 342 F CB 0.578 39.600 39.000 0.036 0.000 1.113 342 F HN 0.260 nan 8.300 nan 0.000 0.544 343 L N 0.288 121.623 121.223 0.187 0.000 2.455 343 L HA 0.355 4.695 4.340 0.001 0.000 0.264 343 L C -1.332 175.556 176.870 0.031 0.000 0.968 343 L CA -0.578 54.293 54.840 0.052 0.000 0.827 343 L CB 2.566 44.534 42.059 -0.152 0.000 1.317 343 L HN -0.123 nan 8.230 nan 0.000 0.407 344 E N 2.546 122.794 120.200 0.081 0.000 2.185 344 E HA 0.442 4.793 4.350 0.001 0.000 0.261 344 E C -1.334 175.273 176.600 0.011 0.000 0.879 344 E CA -0.549 55.881 56.400 0.050 0.000 0.756 344 E CB 2.773 32.587 29.700 0.191 0.000 1.152 344 E HN 0.162 nan 8.360 nan 0.000 0.416 345 V N 2.827 122.692 119.914 -0.083 0.000 2.293 345 V HA 0.354 4.475 4.120 0.001 0.000 0.275 345 V C 0.258 176.201 176.094 -0.252 0.000 1.021 345 V CA -0.825 61.428 62.300 -0.078 0.000 0.815 345 V CB 1.051 32.869 31.823 -0.007 0.000 1.025 345 V HN 0.810 nan 8.190 nan 0.000 0.448 346 A N 4.247 126.816 122.820 -0.418 0.000 2.546 346 A HA 0.362 4.682 4.320 0.001 0.000 0.243 346 A C 0.133 177.511 177.584 -0.344 0.000 1.063 346 A CA 0.375 52.070 52.037 -0.570 0.000 0.757 346 A CB 0.047 18.658 19.000 -0.649 0.000 0.991 346 A HN 0.839 nan 8.150 nan 0.000 0.503 347 E N 1.505 121.460 120.200 -0.408 0.000 2.238 347 E HA 0.593 4.944 4.350 0.001 0.000 0.267 347 E C 0.219 176.589 176.600 -0.385 0.000 0.887 347 E CA -0.480 55.678 56.400 -0.403 0.000 0.769 347 E CB 1.492 30.824 29.700 -0.613 0.000 1.187 347 E HN 0.522 nan 8.360 nan 0.000 0.416 348 L N 1.990 123.077 121.223 -0.227 0.000 2.425 348 L HA 0.250 4.591 4.340 0.001 0.000 0.215 348 L C 0.544 177.198 176.870 -0.359 0.000 1.065 348 L CA 0.252 54.942 54.840 -0.249 0.000 0.842 348 L CB 0.234 42.193 42.059 -0.167 0.000 1.033 348 L HN 0.497 nan 8.230 nan 0.000 0.474 349 H N -0.810 118.219 119.070 -0.069 0.000 2.737 349 H HA 0.413 4.969 4.556 0.001 0.000 0.358 349 H C -0.102 175.298 175.328 0.119 0.000 1.187 349 H CA -0.712 55.341 56.048 0.008 0.000 1.221 349 H CB 1.455 31.208 29.762 -0.014 0.000 1.799 349 H HN -0.091 nan 8.280 nan 0.000 0.568 350 R N 0.978 121.635 120.500 0.262 0.000 2.831 350 R HA 0.277 4.618 4.340 0.001 0.000 0.337 350 R C -0.342 176.066 176.300 0.179 0.000 1.200 350 R CA -0.048 56.188 56.100 0.227 0.000 1.088 350 R CB 0.327 30.708 30.300 0.134 0.000 1.397 350 R HN 0.353 nan 8.270 nan 0.000 0.581 351 K N -1.201 119.324 120.400 0.208 0.000 2.579 351 K HA 0.250 4.571 4.320 0.001 0.000 0.284 351 K C -0.913 175.870 176.600 0.305 0.000 0.990 351 K CA -1.026 55.396 56.287 0.224 0.000 0.880 351 K CB 1.571 34.213 32.500 0.235 0.000 1.488 351 K HN 0.101 nan 8.250 nan 0.000 0.425 352 H N -0.057 119.044 119.070 0.052 0.000 2.862 352 H HA -0.158 4.398 4.556 0.001 0.000 0.290 352 H C 0.485 175.849 175.328 0.059 0.000 1.211 352 H CA 0.452 56.531 56.048 0.051 0.000 1.140 352 H CB -1.386 28.402 29.762 0.044 0.000 1.341 352 H HN 0.389 nan 8.280 nan 0.000 0.392 353 L N -0.883 120.429 121.223 0.148 0.000 2.049 353 L HA 0.192 4.533 4.340 0.001 0.000 0.203 353 L C 2.221 179.139 176.870 0.081 0.000 1.074 353 L CA 2.172 57.086 54.840 0.122 0.000 0.749 353 L CB -0.773 41.365 42.059 0.132 0.000 0.907 353 L HN 0.765 nan 8.230 nan 0.000 0.439 354 G N -1.138 107.698 108.800 0.059 0.000 2.527 354 G HA2 0.052 4.013 3.960 0.001 0.000 0.268 354 G HA3 0.052 4.013 3.960 0.001 0.000 0.268 354 G C 0.795 175.718 174.900 0.038 0.000 1.175 354 G CA 0.077 45.203 45.100 0.042 0.000 0.962 354 G HN 1.292 nan 8.290 nan 0.000 0.560 355 G N -1.486 107.329 108.800 0.025 0.000 2.192 355 G HA2 -0.003 3.958 3.960 0.001 0.000 0.193 355 G HA3 -0.003 3.958 3.960 0.001 0.000 0.193 355 G C 0.377 175.279 174.900 0.003 0.000 0.999 355 G CA 1.237 46.343 45.100 0.010 0.000 0.659 355 G HN 1.489 nan 8.290 nan 0.000 0.503 356 Q N 0.684 120.491 119.800 0.012 0.000 2.269 356 Q HA 0.391 4.731 4.340 0.001 0.000 0.300 356 Q C 0.190 176.178 176.000 -0.019 0.000 1.070 356 Q CA 0.368 56.176 55.803 0.009 0.000 0.957 356 Q CB 0.154 28.906 28.738 0.022 0.000 1.131 356 Q HN 0.505 nan 8.270 nan 0.000 0.377 357 L N 5.835 127.037 121.223 -0.035 0.000 2.331 357 L HA 0.664 5.005 4.340 0.001 0.000 0.275 357 L C -0.665 176.152 176.870 -0.088 0.000 1.022 357 L CA -1.069 53.717 54.840 -0.090 0.000 0.812 357 L CB 1.182 43.176 42.059 -0.108 0.000 1.257 357 L HN 0.653 nan 8.230 nan 0.000 0.435 358 L N -0.396 120.739 121.223 -0.146 0.000 2.653 358 L HA 0.576 4.917 4.340 0.001 0.000 0.257 358 L C -1.701 175.074 176.870 -0.159 0.000 0.969 358 L CA -0.422 54.363 54.840 -0.093 0.000 0.869 358 L CB 1.691 43.729 42.059 -0.035 0.000 1.439 358 L HN 0.230 nan 8.230 nan 0.000 0.414 359 F N 1.301 121.278 119.950 0.046 0.000 2.388 359 F HA 0.759 5.286 4.527 0.001 0.000 0.358 359 F C 1.254 177.097 175.800 0.071 0.000 1.122 359 F CA -0.061 57.977 58.000 0.064 0.000 1.056 359 F CB 1.931 40.913 39.000 -0.030 0.000 1.155 359 F HN 0.862 nan 8.300 nan 0.000 0.461 360 G N 3.638 112.648 108.800 0.350 0.000 2.621 360 G HA2 0.448 4.408 3.960 0.001 0.000 0.271 360 G HA3 0.448 4.408 3.960 0.001 0.000 0.271 360 G C -2.662 172.329 174.900 0.151 0.000 1.236 360 G CA -1.286 43.927 45.100 0.190 0.000 0.958 360 G HN 0.298 nan 8.290 nan 0.000 0.512 361 P HA 0.244 nan 4.420 nan 0.000 0.273 361 P C -0.357 176.915 177.300 -0.047 0.000 1.250 361 P CA 0.019 63.134 63.100 0.025 0.000 0.793 361 P CB 0.473 32.197 31.700 0.041 0.000 1.011 362 D N -1.042 119.276 120.400 -0.135 0.000 2.837 362 D HA -0.178 4.463 4.640 0.001 0.000 0.195 362 D C 0.999 176.928 176.300 -0.617 0.000 1.033 362 D CA 2.345 56.142 54.000 -0.337 0.000 1.021 362 D CB -1.824 38.775 40.800 -0.335 0.000 1.101 362 D HN 0.762 nan 8.370 nan 0.000 0.431 363 G N -1.365 107.219 108.800 -0.359 0.000 2.141 363 G HA2 -0.291 3.670 3.960 0.001 0.000 0.242 363 G HA3 -0.291 3.670 3.960 0.001 0.000 0.242 363 G C 0.094 174.973 174.900 -0.035 0.000 0.982 363 G CA 0.042 44.991 45.100 -0.252 0.000 0.662 363 G HN 0.362 nan 8.290 nan 0.000 0.527 364 F N -0.294 119.763 119.950 0.179 0.000 2.399 364 F HA 0.661 5.188 4.527 0.001 0.000 0.342 364 F C 0.669 176.453 175.800 -0.027 0.000 1.106 364 F CA -1.602 56.422 58.000 0.040 0.000 1.196 364 F CB 1.029 39.914 39.000 -0.192 0.000 1.163 364 F HN 0.084 nan 8.300 nan 0.000 0.547 365 L N 3.962 125.118 121.223 -0.112 0.000 2.305 365 L HA 0.388 4.729 4.340 0.001 0.000 0.281 365 L C -1.395 175.159 176.870 -0.527 0.000 1.085 365 L CA -0.324 54.124 54.840 -0.653 0.000 0.813 365 L CB 0.065 41.575 42.059 -0.915 0.000 1.157 365 L HN 0.393 nan 8.230 nan 0.000 0.436 366 Y N 5.304 125.378 120.300 -0.377 0.000 2.377 366 Y HA 0.617 5.167 4.550 0.001 0.000 0.339 366 Y C -0.389 175.366 175.900 -0.240 0.000 1.011 366 Y CA -0.497 57.451 58.100 -0.254 0.000 1.093 366 Y CB 1.506 39.858 38.460 -0.180 0.000 1.201 366 Y HN 0.405 nan 8.280 nan 0.000 0.455 367 I N 4.456 124.987 120.570 -0.065 0.000 2.436 367 I HA 0.367 4.538 4.170 0.001 0.000 0.289 367 I C -0.747 175.364 176.117 -0.011 0.000 1.010 367 I CA -0.386 60.864 61.300 -0.082 0.000 1.098 367 I CB 1.475 39.376 38.000 -0.166 0.000 1.266 367 I HN 0.425 nan 8.210 nan 0.000 0.434 368 I N 7.244 127.817 120.570 0.004 0.000 2.388 368 I HA 0.337 4.508 4.170 0.001 0.000 0.281 368 I C -0.644 175.490 176.117 0.027 0.000 1.046 368 I CA -0.251 61.069 61.300 0.033 0.000 1.187 368 I CB 0.257 38.281 38.000 0.040 0.000 1.351 368 I HN 0.279 nan 8.210 nan 0.000 0.472 369 L N 4.979 126.222 121.223 0.033 0.000 2.325 369 L HA 0.618 4.959 4.340 0.001 0.000 0.279 369 L C 1.019 177.920 176.870 0.051 0.000 1.054 369 L CA -0.419 54.444 54.840 0.038 0.000 0.804 369 L CB 1.320 43.403 42.059 0.041 0.000 1.200 369 L HN 0.561 nan 8.230 nan 0.000 0.436 370 G N 0.244 109.079 108.800 0.059 0.000 2.557 370 G HA2 0.071 4.032 3.960 0.001 0.000 0.292 370 G HA3 0.071 4.032 3.960 0.001 0.000 0.292 370 G C 0.304 175.257 174.900 0.089 0.000 1.237 370 G CA -0.275 44.870 45.100 0.074 0.000 0.978 370 G HN 0.691 nan 8.290 nan 0.000 0.498 371 D N -0.463 120.017 120.400 0.134 0.000 2.149 371 D HA -0.070 4.571 4.640 0.001 0.000 0.194 371 D C 2.343 178.699 176.300 0.092 0.000 1.001 371 D CA 2.530 56.606 54.000 0.126 0.000 0.849 371 D CB -0.370 40.600 40.800 0.284 0.000 0.939 371 D HN 0.883 nan 8.370 nan 0.000 0.449 372 G N -1.156 107.728 108.800 0.140 0.000 2.189 372 G HA2 -0.406 3.555 3.960 0.001 0.000 0.267 372 G HA3 -0.406 3.555 3.960 0.001 0.000 0.267 372 G C 0.801 175.726 174.900 0.041 0.000 0.975 372 G CA 0.532 45.692 45.100 0.101 0.000 0.644 372 G HN 0.420 nan 8.290 nan 0.000 0.537 373 M N -1.377 118.174 119.600 -0.081 0.000 2.576 373 M HA -0.165 4.315 4.480 0.001 0.000 0.200 373 M C 0.281 176.498 176.300 -0.138 0.000 0.487 373 M CA 0.765 55.895 55.300 -0.284 0.000 0.553 373 M CB -1.171 31.088 32.600 -0.568 0.000 2.042 373 M HN 0.272 nan 8.290 nan 0.000 0.758 374 I N 0.275 120.829 120.570 -0.026 0.000 2.517 374 I HA 0.113 4.283 4.170 0.001 0.000 0.285 374 I C 1.005 177.113 176.117 -0.014 0.000 1.106 374 I CA 0.890 62.193 61.300 0.006 0.000 1.402 374 I CB 0.875 38.876 38.000 0.001 0.000 1.399 374 I HN 0.119 nan 8.210 nan 0.000 0.535 375 T N 5.864 120.414 114.554 -0.006 0.000 2.940 375 T HA 0.485 4.836 4.350 0.001 0.000 0.288 375 T C 1.390 176.085 174.700 -0.009 0.000 1.033 375 T CA -0.680 61.413 62.100 -0.012 0.000 1.033 375 T CB 1.124 69.981 68.868 -0.019 0.000 1.079 375 T HN 0.469 nan 8.240 nan 0.000 0.496 376 L N 1.735 122.951 121.223 -0.012 0.000 2.187 376 L HA -0.087 4.254 4.340 0.001 0.000 0.213 376 L C 2.248 179.112 176.870 -0.011 0.000 1.100 376 L CA 1.121 55.952 54.840 -0.015 0.000 0.765 376 L CB -0.338 41.713 42.059 -0.014 0.000 0.904 376 L HN 0.696 nan 8.230 nan 0.000 0.437 377 D N 0.410 120.807 120.400 -0.004 0.000 2.087 377 D HA -0.187 4.454 4.640 0.001 0.000 0.192 377 D C 1.643 177.944 176.300 0.001 0.000 0.993 377 D CA 1.583 55.582 54.000 -0.001 0.000 0.828 377 D CB -0.114 40.689 40.800 0.005 0.000 0.968 377 D HN 0.388 nan 8.370 nan 0.000 0.448 378 D N -0.171 120.233 120.400 0.005 0.000 2.277 378 D HA -0.025 4.616 4.640 0.001 0.000 0.208 378 D C 2.182 178.480 176.300 -0.004 0.000 0.962 378 D CA 0.262 54.265 54.000 0.005 0.000 0.865 378 D CB -0.047 40.762 40.800 0.016 0.000 0.939 378 D HN 0.300 nan 8.370 nan 0.000 0.510 379 M N 0.335 119.929 119.600 -0.011 0.000 2.099 379 M HA -0.094 4.386 4.480 0.001 0.000 0.262 379 M C 1.542 177.830 176.300 -0.020 0.000 1.067 379 M CA 1.414 56.701 55.300 -0.022 0.000 1.124 379 M CB -0.140 32.440 32.600 -0.033 0.000 1.353 379 M HN -0.104 nan 8.290 nan 0.000 0.410 380 E N -0.521 119.669 120.200 -0.017 0.000 2.479 380 E HA -0.059 4.292 4.350 0.001 0.000 0.193 380 E C 1.575 178.170 176.600 -0.008 0.000 1.049 380 E CA 0.017 56.408 56.400 -0.015 0.000 0.870 380 E CB 0.256 29.947 29.700 -0.016 0.000 0.944 380 E HN 0.452 nan 8.360 nan 0.000 0.492 381 E N 0.074 120.271 120.200 -0.004 0.000 2.024 381 E HA -0.035 4.315 4.350 0.001 0.000 0.190 381 E C 0.429 177.031 176.600 0.004 0.000 0.974 381 E CA 0.697 57.097 56.400 0.000 0.000 0.810 381 E CB 0.455 30.156 29.700 0.002 0.000 0.775 381 E HN 0.021 nan 8.360 nan 0.000 0.453 382 M N 0.390 119.994 119.600 0.007 0.000 2.662 382 M HA 0.179 4.659 4.480 0.001 0.000 0.310 382 M C -0.727 175.582 176.300 0.015 0.000 1.204 382 M CA -0.200 55.110 55.300 0.017 0.000 0.891 382 M CB 1.676 34.294 32.600 0.029 0.000 1.732 382 M HN -0.077 nan 8.290 nan 0.000 0.467 383 D N 0.415 120.830 120.400 0.024 0.000 2.379 383 D HA 0.149 4.789 4.640 0.001 0.000 0.208 383 D C 1.507 177.837 176.300 0.050 0.000 1.065 383 D CA 0.256 54.269 54.000 0.021 0.000 0.848 383 D CB 0.253 41.059 40.800 0.011 0.000 0.949 383 D HN 0.900 nan 8.370 nan 0.000 0.509 384 G N 0.788 109.642 108.800 0.090 0.000 3.186 384 G HA2 0.080 4.040 3.960 0.001 0.000 0.214 384 G HA3 0.080 4.040 3.960 0.001 0.000 0.214 384 G C 0.261 175.239 174.900 0.129 0.000 1.222 384 G CA 0.011 45.220 45.100 0.182 0.000 0.921 384 G HN 0.221 nan 8.290 nan 0.000 0.504 385 L N -0.395 120.855 121.223 0.046 0.000 2.331 385 L HA 0.731 5.071 4.340 0.001 0.000 0.275 385 L C 0.117 176.967 176.870 -0.033 0.000 1.022 385 L CA -0.751 54.081 54.840 -0.015 0.000 0.812 385 L CB 2.137 44.181 42.059 -0.025 0.000 1.257 385 L HN -0.021 nan 8.230 nan 0.000 0.435 386 S N 1.134 116.799 115.700 -0.058 0.000 2.616 386 S HA 0.206 4.676 4.470 0.001 0.000 0.277 386 S C 0.404 174.908 174.600 -0.160 0.000 1.234 386 S CA -0.515 57.633 58.200 -0.087 0.000 1.028 386 S CB 0.976 64.181 63.200 0.008 0.000 0.988 386 S HN 0.837 nan 8.310 nan 0.000 0.522 387 D N 2.144 122.337 120.400 -0.344 0.000 2.347 387 D HA 0.087 4.728 4.640 0.001 0.000 0.213 387 D C 1.011 177.147 176.300 -0.273 0.000 0.985 387 D CA 0.643 54.429 54.000 -0.358 0.000 0.879 387 D CB 0.021 40.533 40.800 -0.479 0.000 0.919 387 D HN 0.615 nan 8.370 nan 0.000 0.526 388 F N 0.918 120.847 119.950 -0.035 0.000 2.512 388 F HA -0.036 4.491 4.527 0.001 0.000 0.296 388 F C 1.497 177.283 175.800 -0.024 0.000 1.110 388 F CA 0.046 58.030 58.000 -0.026 0.000 1.446 388 F CB -0.118 38.868 39.000 -0.024 0.000 1.092 388 F HN -0.181 nan 8.300 nan 0.000 0.554 389 T N -0.981 113.648 114.554 0.124 0.000 2.940 389 T HA 0.349 4.700 4.350 0.001 0.000 0.309 389 T C 1.214 175.940 174.700 0.044 0.000 1.056 389 T CA 0.103 62.244 62.100 0.069 0.000 1.137 389 T CB 1.114 70.000 68.868 0.030 0.000 0.976 389 T HN 0.563 nan 8.240 nan 0.000 0.547 390 G N 1.879 110.705 108.800 0.043 0.000 2.176 390 G HA2 -0.146 3.815 3.960 0.001 0.000 0.252 390 G HA3 -0.146 3.815 3.960 0.001 0.000 0.252 390 G C 0.075 175.009 174.900 0.057 0.000 1.024 390 G CA 0.064 45.175 45.100 0.017 0.000 0.755 390 G HN 1.097 nan 8.290 nan 0.000 0.507 391 S N -1.798 113.957 115.700 0.091 0.000 2.569 391 S HA 0.676 5.146 4.470 0.001 0.000 0.280 391 S C -0.058 174.614 174.600 0.121 0.000 1.111 391 S CA -0.621 57.657 58.200 0.130 0.000 0.887 391 S CB 2.718 66.021 63.200 0.171 0.000 1.095 391 S HN 0.726 nan 8.310 nan 0.000 0.476 392 V N 3.189 123.193 119.914 0.151 0.000 2.406 392 V HA 0.405 4.526 4.120 0.001 0.000 0.272 392 V C -0.502 175.705 176.094 0.188 0.000 1.043 392 V CA -0.382 62.023 62.300 0.176 0.000 0.915 392 V CB 0.293 32.269 31.823 0.255 0.000 0.988 392 V HN 0.617 nan 8.190 nan 0.000 0.466 393 L N 5.533 126.801 121.223 0.075 0.000 2.317 393 L HA 0.697 5.037 4.340 0.001 0.000 0.281 393 L C 0.025 176.788 176.870 -0.177 0.000 1.024 393 L CA -0.615 54.217 54.840 -0.014 0.000 0.810 393 L CB 1.532 43.505 42.059 -0.143 0.000 1.240 393 L HN 0.555 nan 8.230 nan 0.000 0.427 394 R N 3.655 123.994 120.500 -0.268 0.000 2.439 394 R HA 0.752 5.093 4.340 0.001 0.000 0.310 394 R C -1.646 174.394 176.300 -0.433 0.000 0.955 394 R CA -0.449 55.278 56.100 -0.621 0.000 0.853 394 R CB 1.130 30.839 30.300 -0.985 0.000 1.171 394 R HN 0.643 nan 8.270 nan 0.000 0.449 395 L N 2.225 123.200 121.223 -0.413 0.000 2.354 395 L HA 0.431 4.772 4.340 0.001 0.000 0.264 395 L C -0.794 176.033 176.870 -0.072 0.000 1.008 395 L CA -1.165 53.531 54.840 -0.240 0.000 0.819 395 L CB 2.146 44.002 42.059 -0.338 0.000 1.339 395 L HN 0.555 nan 8.230 nan 0.000 0.420 396 D N 0.796 121.230 120.400 0.057 0.000 2.467 396 D HA 0.219 4.860 4.640 0.001 0.000 0.220 396 D C 0.802 177.265 176.300 0.272 0.000 1.103 396 D CA -0.408 53.741 54.000 0.247 0.000 0.886 396 D CB 1.672 42.609 40.800 0.228 0.000 1.025 396 D HN 0.355 nan 8.370 nan 0.000 0.514 397 V N 0.795 120.905 119.914 0.327 0.000 2.809 397 V HA -0.012 4.109 4.120 0.001 0.000 0.256 397 V C 0.452 176.775 176.094 0.382 0.000 1.080 397 V CA 0.813 63.360 62.300 0.411 0.000 1.102 397 V CB -0.339 31.794 31.823 0.516 0.000 0.705 397 V HN 0.251 nan 8.190 nan 0.000 0.475 398 D N 2.855 123.460 120.400 0.342 0.000 2.671 398 D HA 0.214 4.855 4.640 0.001 0.000 0.228 398 D C 0.527 176.953 176.300 0.211 0.000 1.102 398 D CA 0.439 54.606 54.000 0.278 0.000 1.044 398 D CB -0.182 40.770 40.800 0.253 0.000 1.113 398 D HN 0.607 nan 8.370 nan 0.000 0.480 399 T N -0.966 113.706 114.554 0.197 0.000 2.922 399 T HA 0.276 4.626 4.350 0.001 0.000 0.285 399 T C 0.626 175.401 174.700 0.125 0.000 1.005 399 T CA -0.774 61.413 62.100 0.143 0.000 1.061 399 T CB 1.799 70.735 68.868 0.114 0.000 1.007 399 T HN -0.075 nan 8.240 nan 0.000 0.502 400 D N -0.105 120.350 120.400 0.092 0.000 2.441 400 D HA 0.191 4.832 4.640 0.001 0.000 0.210 400 D C 0.438 176.770 176.300 0.053 0.000 1.102 400 D CA 0.044 54.085 54.000 0.068 0.000 0.840 400 D CB 0.194 41.023 40.800 0.050 0.000 0.990 400 D HN 0.354 nan 8.370 nan 0.000 0.505 401 M N -0.048 119.586 119.600 0.056 0.000 2.241 401 M HA 0.120 4.601 4.480 0.001 0.000 0.335 401 M C 0.626 176.968 176.300 0.070 0.000 1.122 401 M CA 0.125 55.449 55.300 0.040 0.000 1.164 401 M CB 1.495 34.106 32.600 0.017 0.000 1.459 401 M HN 0.038 nan 8.290 nan 0.000 0.461 402 c N 0.797 119.431 118.600 0.056 0.000 3.491 402 c HA 0.131 4.702 4.570 0.001 0.000 0.298 402 c C 1.691 175.847 174.090 0.111 0.000 1.424 402 c CA -0.407 55.986 56.329 0.106 0.000 1.772 402 c CB -0.923 41.586 42.510 -0.002 0.000 2.447 402 c HN 0.876 nan 8.230 nan 0.000 0.670 403 N N 1.280 120.003 118.700 0.039 0.000 2.333 403 N HA 0.042 4.782 4.740 0.001 0.000 0.178 403 N C 0.234 175.722 175.510 -0.037 0.000 1.018 403 N CA 0.884 53.938 53.050 0.006 0.000 0.882 403 N CB 0.062 38.538 38.487 -0.018 0.000 0.984 403 N HN 0.305 nan 8.380 nan 0.000 0.434 404 V N 1.252 121.119 119.914 -0.078 0.000 2.555 404 V HA 0.310 4.431 4.120 0.001 0.000 0.302 404 V C -1.562 174.389 176.094 -0.238 0.000 1.038 404 V CA -1.405 60.768 62.300 -0.211 0.000 0.887 404 V CB 2.137 33.792 31.823 -0.281 0.000 0.991 404 V HN -0.020 nan 8.190 nan 0.000 0.434 405 P HA 0.019 nan 4.420 nan 0.000 0.225 405 P C -0.399 176.572 177.300 -0.549 0.000 1.156 405 P CA 1.089 63.908 63.100 -0.469 0.000 0.787 405 P CB 0.031 31.403 31.700 -0.546 0.000 0.802 406 Y N -3.297 116.735 120.300 -0.447 0.000 2.544 406 Y HA 0.715 5.266 4.550 0.001 0.000 0.342 406 Y C -0.430 175.397 175.900 -0.121 0.000 1.062 406 Y CA -1.618 56.297 58.100 -0.309 0.000 1.023 406 Y CB 0.535 38.749 38.460 -0.409 0.000 1.308 406 Y HN -0.311 nan 8.280 nan 0.000 0.457 407 S N 2.019 117.793 115.700 0.124 0.000 2.654 407 S HA 0.705 5.176 4.470 0.001 0.000 0.283 407 S C -0.817 173.893 174.600 0.184 0.000 1.180 407 S CA -0.667 57.600 58.200 0.111 0.000 1.021 407 S CB 0.440 63.714 63.200 0.123 0.000 1.018 407 S HN 0.618 nan 8.310 nan 0.000 0.532 408 I N 4.408 125.084 120.570 0.176 0.000 2.339 408 I HA 0.357 4.527 4.170 0.001 0.000 0.290 408 I C -2.012 174.216 176.117 0.185 0.000 0.994 408 I CA -2.456 58.955 61.300 0.185 0.000 1.191 408 I CB 1.941 40.086 38.000 0.241 0.000 1.343 408 I HN 0.515 nan 8.210 nan 0.000 0.458 409 P HA 0.092 nan 4.420 nan 0.000 0.267 409 P C 0.155 177.252 177.300 -0.337 0.000 1.200 409 P CA -0.125 62.806 63.100 -0.283 0.000 0.772 409 P CB 0.732 31.909 31.700 -0.871 0.000 0.855 410 R N 1.278 121.419 120.500 -0.599 0.000 2.152 410 R HA -0.068 4.273 4.340 0.001 0.000 0.232 410 R C 1.741 177.673 176.300 -0.614 0.000 1.117 410 R CA 1.696 57.058 56.100 -1.229 0.000 0.981 410 R CB -0.496 29.321 30.300 -0.805 0.000 0.870 410 R HN 0.584 nan 8.270 nan 0.000 0.451 411 S N -0.141 115.399 115.700 -0.266 0.000 2.701 411 S HA 0.050 4.521 4.470 0.001 0.000 0.220 411 S C 0.268 174.967 174.600 0.163 0.000 0.954 411 S CA -0.355 57.828 58.200 -0.027 0.000 0.936 411 S CB -0.361 62.878 63.200 0.065 0.000 0.777 411 S HN 0.234 nan 8.310 nan 0.000 0.518 412 N N 3.344 122.102 118.700 0.098 0.000 2.529 412 N HA 0.260 5.001 4.740 0.001 0.000 0.278 412 N C -2.864 172.800 175.510 0.257 0.000 1.146 412 N CA -1.687 51.515 53.050 0.253 0.000 0.980 412 N CB 0.911 39.537 38.487 0.232 0.000 1.124 412 N HN 0.183 nan 8.380 nan 0.000 0.458 413 P HA 0.103 nan 4.420 nan 0.000 0.276 413 P C -1.116 176.208 177.300 0.040 0.000 1.230 413 P CA 0.380 63.479 63.100 -0.002 0.000 0.776 413 P CB 0.326 31.924 31.700 -0.170 0.000 0.888 414 H N -0.353 118.803 119.070 0.143 0.000 2.969 414 H HA -0.187 4.370 4.556 0.002 0.000 0.269 414 H C 0.504 175.919 175.328 0.146 0.000 1.230 414 H CA 0.456 56.575 56.048 0.117 0.000 1.123 414 H CB -2.860 26.954 29.762 0.087 0.000 1.289 414 H HN 0.380 nan 8.280 nan 0.000 0.364 415 F N 1.125 121.141 119.950 0.110 0.000 2.269 415 F HA -0.089 4.438 4.527 0.001 0.000 0.301 415 F C 1.801 177.642 175.800 0.068 0.000 1.082 415 F CA 2.174 60.223 58.000 0.082 0.000 1.360 415 F CB 0.059 39.093 39.000 0.055 0.000 1.041 415 F HN 0.412 nan 8.300 nan 0.000 0.512 416 N N -1.046 117.610 118.700 -0.074 0.000 2.317 416 N HA -0.007 4.734 4.740 0.001 0.000 0.199 416 N C 0.241 175.719 175.510 -0.054 0.000 1.145 416 N CA 0.132 53.080 53.050 -0.170 0.000 0.882 416 N CB 0.365 38.818 38.487 -0.057 0.000 1.113 416 N HN 0.100 nan 8.380 nan 0.000 0.486 417 S N 0.744 116.467 115.700 0.038 0.000 2.573 417 S HA -0.068 4.403 4.470 0.001 0.000 0.297 417 S C 0.533 175.148 174.600 0.024 0.000 1.280 417 S CA 0.351 58.590 58.200 0.065 0.000 1.061 417 S CB 0.572 63.876 63.200 0.172 0.000 0.812 417 S HN 0.307 nan 8.310 nan 0.000 0.500 423 E N 0.820 121.179 120.200 0.266 0.000 2.347 423 E HA 0.080 4.431 4.350 0.001 0.000 0.196 423 E C 0.634 177.367 176.600 0.222 0.000 1.008 423 E CA 0.380 56.920 56.400 0.234 0.000 0.852 423 E CB -0.016 29.815 29.700 0.218 0.000 0.783 423 E HN 0.173 nan 8.360 nan 0.000 0.505 424 V N 2.038 122.107 119.914 0.258 0.000 2.485 424 V HA -0.073 4.047 4.120 0.001 0.000 0.287 424 V C 0.476 176.739 176.094 0.282 0.000 1.022 424 V CA 0.418 62.860 62.300 0.236 0.000 1.067 424 V CB 0.447 32.353 31.823 0.139 0.000 0.967 424 V HN 0.155 nan 8.190 nan 0.000 0.479 425 F N 3.971 123.976 119.950 0.091 0.000 2.505 425 F HA 0.633 5.161 4.527 0.001 0.000 0.289 425 F C 0.913 176.731 175.800 0.031 0.000 1.101 425 F CA 0.507 58.538 58.000 0.050 0.000 1.446 425 F CB 0.416 39.429 39.000 0.022 0.000 1.123 425 F HN 0.544 nan 8.300 nan 0.000 0.564 426 A N -0.546 122.331 122.820 0.096 0.000 2.594 426 A HA 0.575 4.895 4.320 0.001 0.000 0.296 426 A C -1.748 175.873 177.584 0.061 0.000 1.061 426 A CA -0.399 51.617 52.037 -0.034 0.000 0.689 426 A CB 0.301 19.268 19.000 -0.054 0.000 1.280 426 A HN 0.494 nan 8.150 nan 0.000 0.406 427 H N -1.216 117.860 119.070 0.010 0.000 2.864 427 H HA 0.874 5.431 4.556 0.001 0.000 0.354 427 H C 0.608 175.920 175.328 -0.028 0.000 1.208 427 H CA -0.307 55.738 56.048 -0.004 0.000 1.191 427 H CB 1.652 31.404 29.762 -0.017 0.000 1.889 427 H HN 2.034 nan 8.280 nan 0.000 0.574 428 G N -0.605 108.313 108.800 0.198 0.000 2.336 428 G HA2 -0.183 3.777 3.960 0.001 0.000 0.194 428 G HA3 -0.183 3.777 3.960 0.001 0.000 0.194 428 G C -0.676 174.144 174.900 -0.133 0.000 0.999 428 G CA -0.214 44.919 45.100 0.056 0.000 0.669 428 G HN 0.581 nan 8.290 nan 0.000 0.482 429 L N 2.322 123.498 121.223 -0.079 0.000 2.490 429 L HA 0.406 4.747 4.340 0.001 0.000 0.274 429 L C 1.552 178.312 176.870 -0.183 0.000 1.201 429 L CA 0.499 55.296 54.840 -0.072 0.000 0.869 429 L CB 0.213 42.275 42.059 0.005 0.000 1.123 429 L HN 0.303 nan 8.230 nan 0.000 0.484 430 H N 1.119 120.226 119.070 0.061 0.000 2.956 430 H HA 0.164 4.721 4.556 0.001 0.000 0.270 430 H C -0.306 175.060 175.328 0.063 0.000 1.318 430 H CA -0.001 56.110 56.048 0.104 0.000 1.872 430 H CB 0.492 30.317 29.762 0.105 0.000 1.522 430 H HN 0.467 nan 8.280 nan 0.000 0.580 431 D N 2.535 122.980 120.400 0.075 0.000 2.483 431 D HA 0.215 4.856 4.640 0.001 0.000 0.281 431 D C -2.626 173.610 176.300 -0.106 0.000 1.174 431 D CA -2.155 51.707 54.000 -0.231 0.000 0.938 431 D CB 0.785 41.167 40.800 -0.696 0.000 1.002 431 D HN 0.055 nan 8.370 nan 0.000 0.501 432 P HA 0.311 nan 4.420 nan 0.000 0.284 432 P C 0.544 177.848 177.300 0.008 0.000 1.253 432 P CA -0.352 62.750 63.100 0.003 0.000 0.800 432 P CB 1.697 33.415 31.700 0.030 0.000 0.961 433 G N 2.713 111.533 108.800 0.034 0.000 2.504 433 G HA2 0.136 4.096 3.960 0.001 0.000 0.257 433 G HA3 0.136 4.096 3.960 0.001 0.000 0.257 433 G C -0.249 174.707 174.900 0.094 0.000 1.451 433 G CA -0.550 44.588 45.100 0.064 0.000 1.059 433 G HN 0.499 nan 8.290 nan 0.000 0.550 434 R N -0.425 120.159 120.500 0.140 0.000 2.370 434 R HA 0.126 4.467 4.340 0.001 0.000 0.309 434 R C -0.605 175.744 176.300 0.081 0.000 1.059 434 R CA -0.174 56.007 56.100 0.136 0.000 0.981 434 R CB -0.550 29.901 30.300 0.251 0.000 0.972 434 R HN 0.381 nan 8.270 nan 0.000 0.437 435 c N 3.607 122.243 118.600 0.060 0.000 2.536 435 c HA 0.453 5.024 4.570 0.001 0.000 0.396 435 c C 0.900 174.978 174.090 -0.020 0.000 1.279 435 c CA -0.772 55.592 56.329 0.059 0.000 2.148 435 c CB 0.594 43.142 42.510 0.065 0.000 2.584 435 c HN 0.806 nan 8.230 nan 0.000 0.579 436 A N 2.749 125.542 122.820 -0.044 0.000 2.388 436 A HA 0.589 4.910 4.320 0.001 0.000 0.257 436 A C -0.443 177.122 177.584 -0.031 0.000 1.095 436 A CA -0.130 51.835 52.037 -0.120 0.000 0.791 436 A CB 0.275 19.172 19.000 -0.171 0.000 1.029 436 A HN 0.777 nan 8.150 nan 0.000 0.489 437 V N 3.432 123.287 119.914 -0.099 0.000 2.443 437 V HA 0.272 4.393 4.120 0.001 0.000 0.293 437 V C -0.872 175.136 176.094 -0.144 0.000 1.021 437 V CA -0.623 61.627 62.300 -0.082 0.000 0.848 437 V CB 1.651 33.430 31.823 -0.074 0.000 0.998 437 V HN 0.949 nan 8.190 nan 0.000 0.424 438 D N 3.931 124.263 120.400 -0.113 0.000 2.349 438 D HA 0.366 5.007 4.640 0.001 0.000 0.232 438 D C 0.826 177.059 176.300 -0.111 0.000 1.071 438 D CA -0.455 53.410 54.000 -0.224 0.000 0.832 438 D CB 1.600 42.240 40.800 -0.267 0.000 1.086 438 D HN 0.413 nan 8.370 nan 0.000 0.504 439 R N 2.157 122.597 120.500 -0.100 0.000 2.280 439 R HA 0.109 4.450 4.340 0.001 0.000 0.195 439 R C 0.071 176.465 176.300 0.157 0.000 0.935 439 R CA -0.255 55.874 56.100 0.049 0.000 1.033 439 R CB -0.046 30.266 30.300 0.020 0.000 0.964 439 R HN 0.611 nan 8.270 nan 0.000 0.489 448 L N -0.074 121.235 121.223 0.143 0.000 2.370 448 L HA 0.835 5.176 4.340 0.001 0.000 0.266 448 L C -0.944 176.056 176.870 0.217 0.000 1.002 448 L CA 0.081 55.027 54.840 0.177 0.000 0.818 448 L CB 2.372 44.447 42.059 0.026 0.000 1.325 448 L HN 0.733 nan 8.230 nan 0.000 0.418 449 T N 5.704 120.414 114.554 0.260 0.000 2.840 449 T HA 0.506 4.856 4.350 0.001 0.000 0.287 449 T C -0.975 173.812 174.700 0.145 0.000 0.991 449 T CA -0.221 62.030 62.100 0.252 0.000 0.964 449 T CB 1.167 70.279 68.868 0.406 0.000 0.954 449 T HN 0.545 nan 8.240 nan 0.000 0.438 450 I N 4.857 125.488 120.570 0.102 0.000 2.406 450 I HA 0.631 4.801 4.170 0.001 0.000 0.290 450 I C -1.679 174.510 176.117 0.120 0.000 0.999 450 I CA -1.186 60.157 61.300 0.072 0.000 1.124 450 I CB 1.266 39.250 38.000 -0.026 0.000 1.289 450 I HN 0.628 nan 8.210 nan 0.000 0.441 451 L N 8.122 129.441 121.223 0.160 0.000 2.372 451 L HA 0.529 4.869 4.340 0.001 0.000 0.274 451 L C -1.197 175.800 176.870 0.213 0.000 0.988 451 L CA -0.220 54.717 54.840 0.163 0.000 0.833 451 L CB 1.360 43.540 42.059 0.201 0.000 1.236 451 L HN 0.712 nan 8.230 nan 0.000 0.410 452 c N 2.130 120.798 118.600 0.113 0.000 2.411 452 c HA 0.631 5.202 4.570 0.001 0.000 0.330 452 c C 0.675 174.809 174.090 0.074 0.000 1.224 452 c CA -0.798 55.612 56.329 0.135 0.000 1.770 452 c CB 1.417 43.970 42.510 0.071 0.000 2.297 452 c HN 0.858 nan 8.230 nan 0.000 0.507 453 S N 1.415 117.204 115.700 0.148 0.000 2.614 453 S HA 0.578 5.048 4.470 0.001 0.000 0.265 453 S C -0.938 173.663 174.600 0.001 0.000 1.303 453 S CA -0.024 58.184 58.200 0.015 0.000 1.000 453 S CB 0.942 64.096 63.200 -0.076 0.000 0.935 453 S HN 0.830 nan 8.310 nan 0.000 0.551 454 D N -0.746 119.638 120.400 -0.026 0.000 2.931 454 D HA 0.344 4.985 4.640 0.001 0.000 0.215 454 D C 0.061 176.338 176.300 -0.039 0.000 1.297 454 D CA -0.501 53.488 54.000 -0.019 0.000 0.892 454 D CB 2.004 42.815 40.800 0.017 0.000 1.642 454 D HN 0.409 nan 8.370 nan 0.000 0.560 455 S N 1.835 117.494 115.700 -0.068 0.000 2.425 455 S HA -0.038 4.433 4.470 0.001 0.000 0.225 455 S C 0.668 175.236 174.600 -0.054 0.000 1.024 455 S CA 0.207 58.362 58.200 -0.075 0.000 0.951 455 S CB -0.134 63.001 63.200 -0.108 0.000 0.796 455 S HN 0.668 nan 8.310 nan 0.000 0.498 456 N N 1.159 119.834 118.700 -0.043 0.000 2.714 456 N HA -0.201 4.540 4.740 0.001 0.000 0.250 456 N C 0.716 176.208 175.510 -0.031 0.000 1.117 456 N CA 0.852 53.843 53.050 -0.098 0.000 0.719 456 N CB -1.936 36.445 38.487 -0.176 0.000 1.081 456 N HN 0.603 nan 8.380 nan 0.000 0.557 457 G N 0.647 109.510 108.800 0.105 0.000 2.559 457 G HA2 -0.379 3.582 3.960 0.001 0.000 0.282 457 G HA3 -0.379 3.582 3.960 0.001 0.000 0.282 457 G C -0.159 174.754 174.900 0.022 0.000 1.177 457 G CA 0.631 45.800 45.100 0.115 0.000 0.960 457 G HN 0.383 nan 8.290 nan 0.000 0.540 458 K N 1.724 122.121 120.400 -0.006 0.000 3.147 458 K HA 0.336 4.657 4.320 0.001 0.000 0.214 458 K C -0.130 176.452 176.600 -0.030 0.000 1.221 458 K CA -0.016 56.260 56.287 -0.018 0.000 1.117 458 K CB -0.015 32.474 32.500 -0.019 0.000 1.278 458 K HN 0.410 nan 8.250 nan 0.000 0.479 459 N N 1.758 120.434 118.700 -0.040 0.000 2.675 459 N HA 0.129 4.870 4.740 0.001 0.000 0.254 459 N C -0.909 174.574 175.510 -0.045 0.000 1.224 459 N CA -0.276 52.744 53.050 -0.050 0.000 0.777 459 N CB 0.455 38.895 38.487 -0.078 0.000 1.256 459 N HN 0.246 nan 8.380 nan 0.000 0.531 460 R N -0.013 120.470 120.500 -0.028 0.000 3.797 460 R HA -0.220 4.121 4.340 0.001 0.000 0.502 460 R C -0.883 175.409 176.300 -0.015 0.000 0.241 460 R CA 0.818 56.908 56.100 -0.017 0.000 1.568 460 R CB -1.148 29.143 30.300 -0.014 0.000 1.016 460 R HN 0.432 nan 8.270 nan 0.000 0.558 461 S N 0.132 115.837 115.700 0.008 0.000 2.446 461 S HA 0.381 4.851 4.470 0.001 0.000 0.230 461 S C -1.176 173.491 174.600 0.111 0.000 1.051 461 S CA 0.048 58.265 58.200 0.028 0.000 1.113 461 S CB 0.662 63.868 63.200 0.011 0.000 1.184 461 S HN 0.652 nan 8.310 nan 0.000 0.435 462 S N 2.830 118.552 115.700 0.037 0.000 2.681 462 S HA 0.939 5.409 4.470 0.001 0.000 0.299 462 S C 0.052 174.588 174.600 -0.108 0.000 1.113 462 S CA -0.802 57.362 58.200 -0.061 0.000 1.013 462 S CB 1.699 64.830 63.200 -0.114 0.000 1.076 462 S HN 1.065 nan 8.310 nan 0.000 0.534 463 A N 1.226 123.739 122.820 -0.511 0.000 2.317 463 A HA 0.767 5.088 4.320 0.001 0.000 0.327 463 A C -0.194 176.891 177.584 -0.831 0.000 1.178 463 A CA -1.000 50.594 52.037 -0.738 0.000 0.817 463 A CB 0.700 18.888 19.000 -1.354 0.000 1.189 463 A HN 0.806 nan 8.150 nan 0.000 0.489 464 R N 1.195 121.438 120.500 -0.428 0.000 2.621 464 R HA 0.652 4.992 4.340 0.001 0.000 0.292 464 R C -1.335 174.919 176.300 -0.076 0.000 0.969 464 R CA -0.452 55.522 56.100 -0.211 0.000 0.887 464 R CB 2.335 32.587 30.300 -0.081 0.000 1.180 464 R HN 0.723 nan 8.270 nan 0.000 0.450 465 I N 3.104 123.711 120.570 0.063 0.000 2.509 465 I HA 0.397 4.568 4.170 0.001 0.000 0.293 465 I C -1.592 174.598 176.117 0.122 0.000 1.020 465 I CA -1.241 60.136 61.300 0.127 0.000 1.088 465 I CB 1.693 39.831 38.000 0.230 0.000 1.267 465 I HN 0.484 nan 8.210 nan 0.000 0.430 466 L N 7.422 128.720 121.223 0.124 0.000 2.349 466 L HA 0.510 4.851 4.340 0.001 0.000 0.278 466 L C -1.179 175.789 176.870 0.164 0.000 0.996 466 L CA 0.078 54.998 54.840 0.133 0.000 0.825 466 L CB 1.589 43.733 42.059 0.142 0.000 1.243 466 L HN 0.592 nan 8.230 nan 0.000 0.412 467 Q N 4.490 124.393 119.800 0.172 0.000 2.342 467 Q HA 0.428 4.768 4.340 0.001 0.000 0.267 467 Q C 0.525 176.655 176.000 0.216 0.000 1.038 467 Q CA -0.479 55.439 55.803 0.192 0.000 0.832 467 Q CB 2.806 31.654 28.738 0.184 0.000 1.323 467 Q HN 0.843 nan 8.270 nan 0.000 0.448 468 I N -0.744 119.975 120.570 0.248 0.000 3.968 468 I HA 0.211 4.382 4.170 0.001 0.000 0.328 468 I C 0.231 176.565 176.117 0.363 0.000 1.290 468 I CA 0.060 61.580 61.300 0.366 0.000 1.163 468 I CB 0.226 38.469 38.000 0.406 0.000 1.024 468 I HN 0.702 nan 8.210 nan 0.000 0.413 469 I N 0.151 120.849 120.570 0.213 0.000 9.314 469 I HA -0.333 3.837 4.170 0.001 0.000 0.174 469 I C -0.141 176.043 176.117 0.110 0.000 1.867 469 I CA 0.713 62.094 61.300 0.135 0.000 2.054 469 I CB -0.776 37.304 38.000 0.133 0.000 3.971 469 I HN 0.186 nan 8.210 nan 0.000 0.182 470 K N 1.879 122.319 120.400 0.067 0.000 2.478 470 K HA 0.482 4.802 4.320 0.001 0.000 0.236 470 K C 0.028 176.655 176.600 0.043 0.000 1.021 470 K CA 0.338 56.654 56.287 0.050 0.000 1.010 470 K CB 1.367 33.878 32.500 0.019 0.000 1.331 470 K HN 1.043 nan 8.250 nan 0.000 0.470 471 G N 3.302 112.145 108.800 0.072 0.000 2.415 471 G HA2 -0.297 3.664 3.960 0.001 0.000 0.283 471 G HA3 -0.297 3.664 3.960 0.001 0.000 0.283 471 G C -0.547 174.348 174.900 -0.008 0.000 1.014 471 G CA 0.187 45.319 45.100 0.053 0.000 1.323 471 G HN 0.502 nan 8.290 nan 0.000 0.502 472 K N 0.822 121.186 120.400 -0.060 0.000 2.482 472 K HA 0.445 4.766 4.320 0.001 0.000 0.251 472 K C -0.998 175.375 176.600 -0.378 0.000 0.936 472 K CA -0.996 55.149 56.287 -0.237 0.000 0.791 472 K CB 1.429 33.725 32.500 -0.340 0.000 1.213 472 K HN 0.096 nan 8.250 nan 0.000 0.428 473 D N 2.674 122.906 120.400 -0.281 0.000 2.348 473 D HA 0.144 4.785 4.640 0.001 0.000 0.253 473 D C -1.013 175.101 176.300 -0.310 0.000 1.161 473 D CA 0.520 54.395 54.000 -0.210 0.000 0.876 473 D CB 0.331 41.063 40.800 -0.113 0.000 1.160 473 D HN 0.250 nan 8.370 nan 0.000 0.459 474 Y N 1.314 121.622 120.300 0.012 0.000 2.342 474 Y HA 0.279 4.830 4.550 0.002 0.000 0.334 474 Y C 1.388 177.263 175.900 -0.042 0.000 1.067 474 Y CA -0.410 57.679 58.100 -0.019 0.000 1.128 474 Y CB 1.672 40.116 38.460 -0.027 0.000 1.200 474 Y HN 0.341 nan 8.280 nan 0.000 0.464 475 E N 0.560 120.805 120.200 0.076 0.000 2.399 475 E HA 0.064 4.414 4.350 0.001 0.000 0.206 475 E C -0.185 176.342 176.600 -0.121 0.000 0.812 475 E CA 0.383 56.776 56.400 -0.012 0.000 1.138 475 E CB 0.628 30.328 29.700 -0.001 0.000 1.140 475 E HN 0.599 nan 8.360 nan 0.000 0.536 476 S N 0.065 115.723 115.700 -0.070 0.000 2.593 476 S HA 0.451 4.922 4.470 0.001 0.000 0.297 476 S C 0.052 174.587 174.600 -0.107 0.000 1.112 476 S CA -0.778 57.356 58.200 -0.110 0.000 1.043 476 S CB 2.193 65.372 63.200 -0.035 0.000 1.054 476 S HN -0.065 nan 8.310 nan 0.000 0.516 477 E N 2.007 122.134 120.200 -0.121 0.000 2.376 477 E HA 0.196 4.546 4.350 0.001 0.000 0.266 477 E C -2.151 174.324 176.600 -0.209 0.000 1.009 477 E CA -1.306 54.989 56.400 -0.174 0.000 0.902 477 E CB 0.041 29.699 29.700 -0.070 0.000 0.972 477 E HN 0.438 nan 8.360 nan 0.000 0.439 478 P HA 0.004 nan 4.420 nan 0.000 0.268 478 P C -0.981 176.195 177.300 -0.207 0.000 1.205 478 P CA -0.007 62.915 63.100 -0.296 0.000 0.771 478 P CB 0.696 32.072 31.700 -0.540 0.000 0.858 479 S N 1.911 117.550 115.700 -0.103 0.000 2.549 479 S HA 0.133 4.603 4.470 0.001 0.000 0.279 479 S C 0.263 174.832 174.600 -0.052 0.000 1.321 479 S CA -0.339 57.817 58.200 -0.074 0.000 1.054 479 S CB -0.000 63.186 63.200 -0.023 0.000 0.899 479 S HN 0.373 nan 8.310 nan 0.000 0.497 480 L N 5.649 126.835 121.223 -0.062 0.000 2.449 480 L HA 0.328 4.669 4.340 0.001 0.000 0.255 480 L C -0.183 176.698 176.870 0.019 0.000 1.167 480 L CA -0.196 54.632 54.840 -0.020 0.000 1.090 480 L CB -0.088 41.944 42.059 -0.045 0.000 1.385 480 L HN 0.568 nan 8.230 nan 0.000 0.411 481 L N 3.221 124.482 121.223 0.064 0.000 2.559 481 L HA 0.103 4.444 4.340 0.001 0.000 0.274 481 L C 0.182 177.142 176.870 0.149 0.000 1.205 481 L CA 0.738 55.645 54.840 0.113 0.000 0.907 481 L CB 0.509 42.658 42.059 0.150 0.000 1.153 481 L HN 0.668 nan 8.230 nan 0.000 0.490 482 E N 5.515 125.787 120.200 0.120 0.000 2.191 482 E HA 0.537 4.887 4.350 0.001 0.000 0.274 482 E C -1.532 175.166 176.600 0.164 0.000 0.948 482 E CA -0.591 55.834 56.400 0.042 0.000 0.802 482 E CB 1.426 31.125 29.700 -0.002 0.000 1.137 482 E HN 0.458 nan 8.360 nan 0.000 0.397 483 F N 0.226 120.126 119.950 -0.082 0.000 2.668 483 F HA 0.516 5.043 4.527 0.001 0.000 0.309 483 F C -1.178 174.521 175.800 -0.168 0.000 1.117 483 F CA -1.149 56.792 58.000 -0.098 0.000 0.951 483 F CB 1.137 40.092 39.000 -0.074 0.000 1.323 483 F HN 0.139 nan 8.300 nan 0.000 0.451 484 K N 2.230 122.610 120.400 -0.033 0.000 2.606 484 K HA 0.318 4.638 4.320 0.001 0.000 0.196 484 K C -2.269 174.230 176.600 -0.169 0.000 1.048 484 K CA -1.341 54.851 56.287 -0.159 0.000 1.017 484 K CB 1.075 33.535 32.500 -0.067 0.000 1.413 484 K HN 0.466 nan 8.250 nan 0.000 0.568 485 P HA 0.113 nan 4.420 nan 0.000 0.261 485 P C -0.424 176.657 177.300 -0.365 0.000 1.268 485 P CA -0.073 62.818 63.100 -0.348 0.000 0.833 485 P CB 0.258 31.736 31.700 -0.369 0.000 1.231 486 F N 0.031 119.935 119.950 -0.077 0.000 2.399 486 F HA 0.405 4.932 4.527 0.001 0.000 0.328 486 F C 1.705 177.476 175.800 -0.049 0.000 1.084 486 F CA -0.557 57.392 58.000 -0.085 0.000 1.053 486 F CB 1.184 40.102 39.000 -0.137 0.000 1.209 486 F HN -0.275 nan 8.300 nan 0.000 0.502 487 S N -0.474 115.336 115.700 0.184 0.000 2.784 487 S HA -0.051 4.420 4.470 0.001 0.000 0.266 487 S C 0.961 175.594 174.600 0.055 0.000 1.079 487 S CA -0.183 58.071 58.200 0.089 0.000 0.989 487 S CB 0.030 63.272 63.200 0.069 0.000 0.926 487 S HN 0.712 nan 8.310 nan 0.000 0.497 488 N N 2.544 121.272 118.700 0.046 0.000 2.410 488 N HA 0.260 5.001 4.740 0.001 0.000 0.231 488 N C 0.861 176.359 175.510 -0.021 0.000 1.172 488 N CA 0.969 54.025 53.050 0.010 0.000 0.849 488 N CB -0.424 38.068 38.487 0.008 0.000 1.116 488 N HN 0.416 nan 8.380 nan 0.000 0.485 489 G N 1.390 110.180 108.800 -0.017 0.000 2.539 489 G HA2 -0.276 3.685 3.960 0.001 0.000 0.256 489 G HA3 -0.276 3.685 3.960 0.001 0.000 0.256 489 G C -2.658 172.191 174.900 -0.084 0.000 1.233 489 G CA -0.210 44.868 45.100 -0.037 0.000 0.936 489 G HN 0.488 nan 8.290 nan 0.000 0.571 490 P HA 0.586 nan 4.420 nan 0.000 0.271 490 P C -0.729 176.487 177.300 -0.141 0.000 1.218 490 P CA -0.055 62.978 63.100 -0.111 0.000 0.780 490 P CB 1.195 32.847 31.700 -0.080 0.000 0.901 491 L N 2.417 123.537 121.223 -0.172 0.000 2.354 491 L HA 0.233 4.574 4.340 0.001 0.000 0.269 491 L C 1.429 178.271 176.870 -0.047 0.000 1.005 491 L CA -0.504 54.241 54.840 -0.157 0.000 0.819 491 L CB 1.922 43.787 42.059 -0.323 0.000 1.311 491 L HN 0.097 nan 8.230 nan 0.000 0.423 492 V N 1.062 120.994 119.914 0.029 0.000 2.379 492 V HA 0.382 4.502 4.120 0.001 0.000 0.245 492 V C 1.050 177.273 176.094 0.216 0.000 1.044 492 V CA 1.464 63.816 62.300 0.087 0.000 1.036 492 V CB -0.727 31.120 31.823 0.041 0.000 0.664 492 V HN 0.978 nan 8.190 nan 0.000 0.453 493 G N -2.017 106.977 108.800 0.323 0.000 2.350 493 G HA2 0.493 4.454 3.960 0.001 0.000 0.276 493 G HA3 0.493 4.454 3.960 0.001 0.000 0.276 493 G C -0.616 174.237 174.900 -0.077 0.000 1.313 493 G CA -0.055 45.211 45.100 0.277 0.000 0.903 493 G HN 0.737 nan 8.290 nan 0.000 0.490 494 G N -1.590 106.800 108.800 -0.684 0.000 2.687 494 G HA2 1.019 4.979 3.960 0.001 0.000 0.291 494 G HA3 1.019 4.979 3.960 0.001 0.000 0.291 494 G C -1.235 173.096 174.900 -0.948 0.000 1.420 494 G CA 0.082 44.253 45.100 -1.549 0.000 0.796 494 G HN 1.778 nan 8.290 nan 0.000 0.485 495 F N -1.955 117.483 119.950 -0.853 0.000 2.645 495 F HA 0.745 5.272 4.527 0.001 0.000 0.310 495 F C -1.003 174.530 175.800 -0.445 0.000 1.102 495 F CA -1.516 56.167 58.000 -0.529 0.000 0.952 495 F CB 1.695 40.437 39.000 -0.430 0.000 1.326 495 F HN 0.367 nan 8.300 nan 0.000 0.456 496 V N 2.516 122.321 119.914 -0.181 0.000 2.350 496 V HA 0.165 4.286 4.120 0.001 0.000 0.276 496 V C -0.863 175.186 176.094 -0.076 0.000 1.028 496 V CA -0.621 61.479 62.300 -0.334 0.000 0.860 496 V CB 0.808 32.300 31.823 -0.552 0.000 0.990 496 V HN 0.756 nan 8.190 nan 0.000 0.453 497 Y N 6.325 126.557 120.300 -0.113 0.000 2.436 497 Y HA 0.308 4.858 4.550 0.001 0.000 0.336 497 Y C 1.095 176.833 175.900 -0.270 0.000 1.049 497 Y CA 0.117 58.174 58.100 -0.072 0.000 1.294 497 Y CB 0.289 38.750 38.460 0.002 0.000 1.179 497 Y HN 0.495 nan 8.280 nan 0.000 0.520 498 R N 4.654 124.739 120.500 -0.692 0.000 2.659 498 R HA 0.213 4.554 4.340 0.001 0.000 0.418 498 R C 0.515 176.504 176.300 -0.518 0.000 1.076 498 R CA 0.182 55.901 56.100 -0.635 0.000 1.093 498 R CB 0.649 30.724 30.300 -0.374 0.000 1.400 498 R HN 0.923 nan 8.270 nan 0.000 0.583 499 G N -0.554 107.511 108.800 -1.224 0.000 2.489 499 G HA2 0.048 4.009 3.960 0.001 0.000 0.271 499 G HA3 0.048 4.009 3.960 0.001 0.000 0.271 499 G C 0.587 175.376 174.900 -0.184 0.000 1.427 499 G CA -0.022 44.610 45.100 -0.781 0.000 1.057 499 G HN 0.287 nan 8.290 nan 0.000 0.532 500 c N -3.066 115.553 118.600 0.032 0.000 3.264 500 c HA 0.264 4.835 4.570 0.001 0.000 0.555 500 c C 2.249 176.432 174.090 0.156 0.000 1.349 500 c CA 0.598 56.984 56.329 0.094 0.000 2.522 500 c CB -0.581 41.941 42.510 0.019 0.000 3.588 500 c HN 0.725 nan 8.230 nan 0.000 0.547 501 Q N 1.169 121.077 119.800 0.181 0.000 2.096 501 Q HA -0.090 4.250 4.340 0.001 0.000 0.204 501 Q C 0.959 177.053 176.000 0.157 0.000 0.982 501 Q CA 1.556 57.440 55.803 0.134 0.000 0.850 501 Q CB -0.365 28.431 28.738 0.098 0.000 0.901 501 Q HN 0.582 nan 8.270 nan 0.000 0.422 502 S N 0.321 116.183 115.700 0.270 0.000 2.430 502 S HA 0.122 4.593 4.470 0.001 0.000 0.289 502 S C 0.518 175.292 174.600 0.290 0.000 1.143 502 S CA -0.337 57.984 58.200 0.201 0.000 1.067 502 S CB 1.018 64.263 63.200 0.075 0.000 0.964 502 S HN 0.248 nan 8.310 nan 0.000 0.485 503 E N 3.782 124.088 120.200 0.177 0.000 2.016 503 E HA -0.141 4.210 4.350 0.001 0.000 0.190 503 E C 2.171 178.899 176.600 0.214 0.000 0.985 503 E CA 0.976 57.475 56.400 0.165 0.000 0.802 503 E CB 0.004 29.750 29.700 0.076 0.000 0.762 503 E HN 0.789 nan 8.360 nan 0.000 0.448 504 R N 0.863 121.463 120.500 0.166 0.000 2.091 504 R HA -0.121 4.220 4.340 0.001 0.000 0.238 504 R C 2.279 178.707 176.300 0.214 0.000 1.136 504 R CA 1.192 57.397 56.100 0.175 0.000 0.959 504 R CB -0.733 29.654 30.300 0.143 0.000 0.856 504 R HN 0.167 nan 8.270 nan 0.000 0.437 505 L N 0.640 121.984 121.223 0.201 0.000 2.465 505 L HA 0.002 4.342 4.340 0.001 0.000 0.224 505 L C 0.343 177.367 176.870 0.256 0.000 1.145 505 L CA 0.150 55.016 54.840 0.042 0.000 0.834 505 L CB -0.231 41.545 42.059 -0.473 0.000 0.944 505 L HN 0.209 nan 8.230 nan 0.000 0.451 506 Y N 0.525 121.007 120.300 0.303 0.000 2.721 506 Y HA 0.180 4.730 4.550 0.001 0.000 0.329 506 Y C 1.306 177.316 175.900 0.183 0.000 1.211 506 Y CA 0.904 59.194 58.100 0.318 0.000 1.512 506 Y CB 0.353 38.928 38.460 0.192 0.000 1.249 506 Y HN 0.271 nan 8.280 nan 0.000 0.549 507 G N 3.273 111.793 108.800 -0.467 0.000 2.148 507 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 507 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 507 G C -0.062 174.792 174.900 -0.076 0.000 0.981 507 G CA 0.279 45.183 45.100 -0.327 0.000 0.670 507 G HN 0.717 nan 8.290 nan 0.000 0.528 508 S N -0.357 115.338 115.700 -0.009 0.000 2.554 508 S HA 0.620 5.091 4.470 0.001 0.000 0.278 508 S C -0.346 174.242 174.600 -0.019 0.000 1.242 508 S CA -0.449 57.796 58.200 0.075 0.000 1.051 508 S CB 0.924 64.159 63.200 0.058 0.000 0.986 508 S HN 0.270 nan 8.310 nan 0.000 0.502 509 Y N 1.440 121.751 120.300 0.019 0.000 2.404 509 Y HA 0.395 4.946 4.550 0.001 0.000 0.344 509 Y C 0.086 175.925 175.900 -0.102 0.000 0.995 509 Y CA -0.574 57.512 58.100 -0.024 0.000 1.201 509 Y CB 0.388 38.952 38.460 0.174 0.000 1.151 509 Y HN 0.263 nan 8.280 nan 0.000 0.517 510 V N 5.374 125.038 119.914 -0.417 0.000 2.459 510 V HA 0.457 4.578 4.120 0.001 0.000 0.295 510 V C -0.705 174.957 176.094 -0.720 0.000 1.029 510 V CA -1.111 60.853 62.300 -0.561 0.000 0.874 510 V CB 1.222 32.392 31.823 -1.089 0.000 0.985 510 V HN 0.418 nan 8.190 nan 0.000 0.438 511 F N 1.866 121.657 119.950 -0.266 0.000 2.540 511 F HA 0.819 5.347 4.527 0.001 0.000 0.317 511 F C 0.652 176.368 175.800 -0.140 0.000 1.104 511 F CA -0.478 57.384 58.000 -0.229 0.000 0.913 511 F CB 2.398 41.302 39.000 -0.161 0.000 1.170 511 F HN 0.618 nan 8.300 nan 0.000 0.450 512 G N 1.069 109.877 108.800 0.013 0.000 2.498 512 G HA2 0.575 4.536 3.960 0.001 0.000 0.312 512 G HA3 0.575 4.536 3.960 0.001 0.000 0.312 512 G C -1.668 173.161 174.900 -0.118 0.000 1.230 512 G CA -0.671 44.230 45.100 -0.332 0.000 0.968 512 G HN 0.546 nan 8.290 nan 0.000 0.481 513 D N -0.995 119.275 120.400 -0.217 0.000 2.494 513 D HA 0.230 4.871 4.640 0.001 0.000 0.259 513 D C 1.322 177.586 176.300 -0.059 0.000 1.109 513 D CA -1.052 52.885 54.000 -0.105 0.000 1.040 513 D CB 1.372 42.113 40.800 -0.098 0.000 1.175 513 D HN 0.328 nan 8.370 nan 0.000 0.584 514 R N -0.541 119.948 120.500 -0.018 0.000 2.117 514 R HA -0.169 4.172 4.340 0.001 0.000 0.243 514 R C 1.384 177.782 176.300 0.164 0.000 1.143 514 R CA 1.494 57.622 56.100 0.047 0.000 0.968 514 R CB -0.214 30.081 30.300 -0.009 0.000 0.863 514 R HN 0.567 nan 8.270 nan 0.000 0.444 515 N N -1.047 117.719 118.700 0.110 0.000 2.322 515 N HA -0.016 4.725 4.740 0.001 0.000 0.194 515 N C -0.036 175.531 175.510 0.095 0.000 1.126 515 N CA 0.627 53.740 53.050 0.105 0.000 0.845 515 N CB 0.636 39.156 38.487 0.055 0.000 0.976 515 N HN 0.418 nan 8.380 nan 0.000 0.475 516 G N 1.193 110.090 108.800 0.161 0.000 2.132 516 G HA2 -0.207 3.753 3.960 0.001 0.000 0.228 516 G HA3 -0.207 3.753 3.960 0.001 0.000 0.228 516 G C -0.666 174.282 174.900 0.080 0.000 1.000 516 G CA -0.462 44.806 45.100 0.280 0.000 0.693 516 G HN 0.364 nan 8.290 nan 0.000 0.515 517 N N 0.217 118.872 118.700 -0.075 0.000 2.430 517 N HA 0.538 5.279 4.740 0.001 0.000 0.265 517 N C -0.387 175.021 175.510 -0.170 0.000 1.100 517 N CA 0.345 53.389 53.050 -0.009 0.000 0.961 517 N CB 0.655 39.144 38.487 0.002 0.000 1.075 517 N HN 0.135 nan 8.380 nan 0.000 0.478 518 F N 1.402 121.414 119.950 0.104 0.000 2.458 518 F HA 0.522 5.050 4.527 0.001 0.000 0.330 518 F C 0.722 176.559 175.800 0.061 0.000 1.082 518 F CA -0.773 57.270 58.000 0.071 0.000 0.995 518 F CB 1.200 40.219 39.000 0.031 0.000 1.170 518 F HN 0.069 nan 8.300 nan 0.000 0.478 519 L N 0.420 121.784 121.223 0.236 0.000 2.235 519 L HA 0.775 5.115 4.340 0.001 0.000 0.260 519 L C -0.668 176.313 176.870 0.185 0.000 1.025 519 L CA -0.917 54.040 54.840 0.196 0.000 0.836 519 L CB 2.224 44.408 42.059 0.208 0.000 1.395 519 L HN 0.437 nan 8.230 nan 0.000 0.443 520 T N 1.966 116.629 114.554 0.182 0.000 2.879 520 T HA 0.433 4.783 4.350 0.001 0.000 0.290 520 T C -0.822 174.018 174.700 0.232 0.000 0.993 520 T CA -0.466 61.750 62.100 0.193 0.000 0.975 520 T CB 1.551 70.503 68.868 0.139 0.000 0.981 520 T HN 0.098 nan 8.240 nan 0.000 0.439 521 L N 3.654 125.057 121.223 0.300 0.000 2.281 521 L HA 0.463 4.804 4.340 0.001 0.000 0.285 521 L C 0.319 177.418 176.870 0.381 0.000 1.074 521 L CA 0.219 55.223 54.840 0.273 0.000 0.817 521 L CB 0.842 42.945 42.059 0.074 0.000 1.168 521 L HN 0.722 nan 8.230 nan 0.000 0.434 522 Q N 2.789 122.795 119.800 0.345 0.000 2.353 522 Q HA 0.359 4.700 4.340 0.001 0.000 0.268 522 Q C -1.098 174.881 176.000 -0.036 0.000 1.045 522 Q CA -0.627 55.299 55.803 0.206 0.000 0.811 522 Q CB 2.456 31.265 28.738 0.119 0.000 1.305 522 Q HN 0.600 nan 8.270 nan 0.000 0.447 523 Q N 1.643 121.211 119.800 -0.388 0.000 2.307 523 Q HA 0.302 4.642 4.340 0.001 0.000 0.262 523 Q C -1.062 174.667 176.000 -0.453 0.000 0.961 523 Q CA -0.292 54.989 55.803 -0.870 0.000 0.882 523 Q CB 1.790 29.622 28.738 -1.509 0.000 1.264 523 Q HN 0.629 nan 8.270 nan 0.000 0.446 524 S N 4.768 120.232 115.700 -0.394 0.000 2.515 524 S HA 0.118 4.589 4.470 0.001 0.000 0.285 524 S C -1.806 172.657 174.600 -0.229 0.000 1.265 524 S CA -1.139 56.916 58.200 -0.242 0.000 1.079 524 S CB 0.570 63.650 63.200 -0.199 0.000 0.877 524 S HN 0.583 nan 8.310 nan 0.000 0.493 525 P HA -0.055 nan 4.420 nan 0.000 0.223 525 P C 1.286 178.523 177.300 -0.105 0.000 1.151 525 P CA 0.577 63.605 63.100 -0.120 0.000 0.787 525 P CB -0.094 31.564 31.700 -0.069 0.000 0.788 526 V N -1.818 118.036 119.914 -0.099 0.000 2.283 526 V HA -0.040 4.080 4.120 0.001 0.000 0.239 526 V C 1.613 177.648 176.094 -0.097 0.000 1.035 526 V CA 2.135 64.386 62.300 -0.082 0.000 1.018 526 V CB -2.271 29.514 31.823 -0.064 0.000 0.658 526 V HN 0.158 nan 8.190 nan 0.000 0.459 527 T N -2.659 111.825 114.554 -0.117 0.000 3.213 527 T HA 0.320 4.671 4.350 0.001 0.000 0.240 527 T C 0.599 175.195 174.700 -0.174 0.000 1.033 527 T CA -0.476 61.553 62.100 -0.119 0.000 1.087 527 T CB -0.421 68.389 68.868 -0.097 0.000 1.119 527 T HN 0.377 nan 8.240 nan 0.000 0.571 528 K N 0.700 120.975 120.400 -0.208 0.000 2.875 528 K HA -0.218 4.102 4.320 0.001 0.000 0.201 528 K C 0.776 177.097 176.600 -0.465 0.000 0.949 528 K CA 0.483 56.574 56.287 -0.327 0.000 0.832 528 K CB -0.495 31.849 32.500 -0.260 0.000 0.930 528 K HN 0.552 nan 8.250 nan 0.000 0.508 529 Q N -0.566 119.014 119.800 -0.366 0.000 2.354 529 Q HA 0.164 4.505 4.340 0.001 0.000 0.244 529 Q C -0.871 174.858 176.000 -0.451 0.000 0.969 529 Q CA -0.025 55.575 55.803 -0.338 0.000 0.885 529 Q CB 0.577 29.212 28.738 -0.172 0.000 1.241 529 Q HN 0.154 nan 8.270 nan 0.000 0.461 530 W N 1.690 122.794 121.300 -0.327 0.000 2.381 530 W HA 0.437 5.097 4.660 0.001 0.000 0.329 530 W C -0.035 176.388 176.519 -0.160 0.000 1.157 530 W CA -0.404 56.769 57.345 -0.287 0.000 1.240 530 W CB 1.110 30.306 29.460 -0.440 0.000 1.199 530 W HN 0.269 nan 8.180 nan 0.000 0.579 531 Q N 2.082 121.973 119.800 0.151 0.000 2.331 531 Q HA 0.170 4.511 4.340 0.001 0.000 0.272 531 Q C -0.851 175.215 176.000 0.111 0.000 1.062 531 Q CA -0.863 54.991 55.803 0.084 0.000 0.806 531 Q CB 2.625 31.385 28.738 0.037 0.000 1.312 531 Q HN 0.714 nan 8.270 nan 0.000 0.431 532 E N 1.719 121.967 120.200 0.081 0.000 2.216 532 E HA 0.544 4.894 4.350 0.001 0.000 0.279 532 E C -1.043 175.619 176.600 0.103 0.000 0.997 532 E CA -0.598 55.866 56.400 0.106 0.000 0.817 532 E CB 1.434 31.202 29.700 0.113 0.000 1.096 532 E HN 0.163 nan 8.360 nan 0.000 0.393 533 K N 3.577 124.049 120.400 0.119 0.000 2.578 533 K HA 0.333 4.654 4.320 0.001 0.000 0.250 533 K C -2.588 174.084 176.600 0.120 0.000 0.955 533 K CA -2.374 53.977 56.287 0.107 0.000 0.825 533 K CB 1.972 34.531 32.500 0.099 0.000 1.151 533 K HN 0.504 nan 8.250 nan 0.000 0.432 534 P HA 0.056 nan 4.420 nan 0.000 0.269 534 P C -0.693 176.690 177.300 0.139 0.000 1.209 534 P CA -0.045 63.132 63.100 0.128 0.000 0.776 534 P CB 0.774 32.542 31.700 0.113 0.000 0.876 535 L N 2.560 123.880 121.223 0.163 0.000 2.322 535 L HA 0.402 4.742 4.340 0.001 0.000 0.281 535 L C 0.880 177.861 176.870 0.185 0.000 1.014 535 L CA -0.957 53.983 54.840 0.166 0.000 0.815 535 L CB 1.499 43.623 42.059 0.107 0.000 1.247 535 L HN 0.537 nan 8.230 nan 0.000 0.421 536 c N 1.922 120.624 118.600 0.169 0.000 2.382 536 c HA 0.771 5.341 4.570 0.001 0.000 0.363 536 c C -0.152 174.016 174.090 0.130 0.000 1.213 536 c CA -0.931 55.476 56.329 0.130 0.000 2.363 536 c CB 0.853 43.401 42.510 0.063 0.000 2.397 536 c HN 0.558 nan 8.230 nan 0.000 0.573 537 L N 1.961 123.248 121.223 0.106 0.000 2.330 537 L HA 0.962 5.302 4.340 0.001 0.000 0.271 537 L C 0.598 177.471 176.870 0.005 0.000 1.013 537 L CA 0.342 55.230 54.840 0.081 0.000 0.816 537 L CB 1.397 43.540 42.059 0.140 0.000 1.287 537 L HN 1.279 nan 8.230 nan 0.000 0.435 538 G N -0.582 108.200 108.800 -0.031 0.000 2.702 538 G HA2 0.404 4.365 3.960 0.001 0.000 0.296 538 G HA3 0.404 4.365 3.960 0.001 0.000 0.296 538 G C -1.399 173.466 174.900 -0.058 0.000 1.463 538 G CA -0.494 44.566 45.100 -0.067 0.000 0.890 538 G HN 0.437 nan 8.290 nan 0.000 0.534 539 T N 0.358 114.891 114.554 -0.034 0.000 2.869 539 T HA 0.559 4.910 4.350 0.001 0.000 0.295 539 T C 0.248 174.928 174.700 -0.034 0.000 0.987 539 T CA 0.164 62.241 62.100 -0.039 0.000 1.109 539 T CB 0.289 69.156 68.868 -0.001 0.000 0.932 539 T HN 1.167 nan 8.240 nan 0.000 0.518 540 S N 3.066 118.741 115.700 -0.042 0.000 2.673 540 S HA 0.656 5.127 4.470 0.001 0.000 0.256 540 S C 0.364 174.947 174.600 -0.029 0.000 1.141 540 S CA -0.467 57.714 58.200 -0.031 0.000 1.109 540 S CB 0.860 64.037 63.200 -0.039 0.000 1.101 540 S HN 1.390 nan 8.310 nan 0.000 0.471 541 G N 2.878 111.668 108.800 -0.017 0.000 2.645 541 G HA2 -0.273 3.687 3.960 0.001 0.000 0.246 541 G HA3 -0.273 3.687 3.960 0.001 0.000 0.246 541 G C 0.855 175.744 174.900 -0.018 0.000 1.322 541 G CA 0.201 45.294 45.100 -0.013 0.000 0.898 541 G HN 1.949 nan 8.290 nan 0.000 0.573 542 S N -1.576 114.116 115.700 -0.013 0.000 2.584 542 S HA 0.097 4.568 4.470 0.001 0.000 0.240 542 S C 1.210 175.791 174.600 -0.031 0.000 0.975 542 S CA 1.381 59.573 58.200 -0.013 0.000 0.949 542 S CB -0.738 62.462 63.200 -0.000 0.000 0.761 542 S HN 1.835 nan 8.310 nan 0.000 0.536 543 c N 3.704 122.279 118.600 -0.042 0.000 2.265 543 c HA 0.627 5.198 4.570 0.001 0.000 0.332 543 c C 0.323 174.354 174.090 -0.099 0.000 1.248 543 c CA -0.964 55.331 56.329 -0.056 0.000 1.727 543 c CB -0.484 42.000 42.510 -0.043 0.000 2.348 543 c HN 0.498 nan 8.230 nan 0.000 0.519 544 R N 3.509 123.907 120.500 -0.170 0.000 2.787 544 R HA 0.404 4.745 4.340 0.001 0.000 0.271 544 R C 1.050 177.178 176.300 -0.288 0.000 0.993 544 R CA -0.309 55.599 56.100 -0.319 0.000 0.993 544 R CB 1.271 31.172 30.300 -0.665 0.000 1.155 544 R HN 0.904 nan 8.270 nan 0.000 0.486 545 G N 0.589 109.252 108.800 -0.228 0.000 3.026 545 G HA2 0.017 3.978 3.960 0.001 0.000 0.208 545 G HA3 0.017 3.978 3.960 0.001 0.000 0.208 545 G C -0.201 174.742 174.900 0.072 0.000 1.169 545 G CA 0.578 45.661 45.100 -0.028 0.000 0.788 545 G HN 0.580 nan 8.290 nan 0.000 0.533 546 Y N -1.929 118.383 120.300 0.020 0.000 2.670 546 Y HA 0.748 5.299 4.550 0.001 0.000 0.334 546 Y C -0.983 174.895 175.900 -0.036 0.000 1.185 546 Y CA -2.937 55.133 58.100 -0.050 0.000 1.053 546 Y CB 0.955 39.336 38.460 -0.132 0.000 1.298 546 Y HN 0.009 nan 8.280 nan 0.000 0.459 547 F N -0.838 119.081 119.950 -0.052 0.000 2.692 547 F HA 0.898 5.425 4.527 0.001 0.000 0.320 547 F C -0.848 174.936 175.800 -0.026 0.000 1.123 547 F CA -1.468 56.317 58.000 -0.359 0.000 0.961 547 F CB 1.235 39.610 39.000 -1.042 0.000 1.383 547 F HN 0.582 nan 8.300 nan 0.000 0.483 548 S N -0.018 115.821 115.700 0.231 0.000 2.578 548 S HA 0.808 5.278 4.470 0.001 0.000 0.283 548 S C 0.221 174.905 174.600 0.139 0.000 1.195 548 S CA -0.200 58.077 58.200 0.129 0.000 1.050 548 S CB 0.812 64.129 63.200 0.195 0.000 1.012 548 S HN 2.253 nan 8.310 nan 0.000 0.511 549 G N 1.599 110.347 108.800 -0.087 0.000 2.562 549 G HA2 -0.130 3.831 3.960 0.001 0.000 0.250 549 G HA3 -0.130 3.831 3.960 0.001 0.000 0.250 549 G C -0.907 173.832 174.900 -0.269 0.000 1.269 549 G CA -0.404 44.587 45.100 -0.180 0.000 0.919 549 G HN 1.011 nan 8.290 nan 0.000 0.574 550 H N -0.689 118.472 119.070 0.152 0.000 2.622 550 H HA 0.546 5.103 4.556 0.001 0.000 0.363 550 H C 0.381 175.807 175.328 0.164 0.000 1.151 550 H CA -0.602 55.535 56.048 0.148 0.000 1.184 550 H CB 1.362 31.158 29.762 0.057 0.000 1.643 550 H HN 0.525 nan 8.280 nan 0.000 0.531 551 I N 2.976 123.708 120.570 0.270 0.000 2.556 551 I HA -0.103 4.068 4.170 0.001 0.000 0.284 551 I C 1.144 177.236 176.117 -0.042 0.000 1.114 551 I CA 0.315 61.637 61.300 0.037 0.000 1.418 551 I CB 0.747 38.687 38.000 -0.100 0.000 1.394 551 I HN 0.415 nan 8.210 nan 0.000 0.552 552 L N 5.527 126.690 121.223 -0.100 0.000 2.609 552 L HA 0.440 4.781 4.340 0.001 0.000 0.230 552 L C 0.940 177.706 176.870 -0.173 0.000 1.064 552 L CA -0.001 54.782 54.840 -0.095 0.000 0.873 552 L CB 0.128 42.168 42.059 -0.032 0.000 1.139 552 L HN 0.782 nan 8.230 nan 0.000 0.490 553 G N -0.924 107.688 108.800 -0.313 0.000 2.561 553 G HA2 0.532 4.493 3.960 0.001 0.000 0.310 553 G HA3 0.532 4.493 3.960 0.001 0.000 0.310 553 G C -1.928 172.632 174.900 -0.566 0.000 1.292 553 G CA -0.422 44.474 45.100 -0.341 0.000 0.811 553 G HN -0.171 nan 8.290 nan 0.000 0.482 554 F N -1.057 118.927 119.950 0.057 0.000 2.629 554 F HA 0.782 5.310 4.527 0.001 0.000 0.316 554 F C 0.617 176.423 175.800 0.010 0.000 1.081 554 F CA -0.261 57.766 58.000 0.045 0.000 0.954 554 F CB 2.752 41.803 39.000 0.085 0.000 1.337 554 F HN 0.825 nan 8.300 nan 0.000 0.474 555 G N 0.239 109.168 108.800 0.216 0.000 2.672 555 G HA2 0.603 4.564 3.960 0.001 0.000 0.292 555 G HA3 0.603 4.564 3.960 0.001 0.000 0.292 555 G C -2.298 172.694 174.900 0.153 0.000 1.375 555 G CA -0.569 44.614 45.100 0.139 0.000 0.890 555 G HN 0.607 nan 8.290 nan 0.000 0.476 556 E N 0.431 120.717 120.200 0.143 0.000 2.290 556 E HA 0.294 4.645 4.350 0.001 0.000 0.274 556 E C -1.253 175.490 176.600 0.240 0.000 0.889 556 E CA -0.681 55.819 56.400 0.166 0.000 0.760 556 E CB 2.050 31.795 29.700 0.074 0.000 1.206 556 E HN 0.333 nan 8.360 nan 0.000 0.419 557 D N 2.284 122.837 120.400 0.254 0.000 2.361 557 D HA -0.037 4.604 4.640 0.001 0.000 0.239 557 D C 0.885 177.151 176.300 -0.056 0.000 1.200 557 D CA 0.252 54.333 54.000 0.134 0.000 0.915 557 D CB 0.972 41.828 40.800 0.093 0.000 1.170 557 D HN 0.612 nan 8.370 nan 0.000 0.444 558 E N 0.235 120.224 120.200 -0.350 0.000 2.204 558 E HA -0.121 4.229 4.350 0.001 0.000 0.195 558 E C 1.563 177.908 176.600 -0.424 0.000 0.990 558 E CA 0.708 56.578 56.400 -0.883 0.000 0.821 558 E CB 0.040 29.399 29.700 -0.568 0.000 0.750 558 E HN 0.395 nan 8.360 nan 0.000 0.477 559 L N -1.092 120.004 121.223 -0.213 0.000 2.554 559 L HA 0.175 4.516 4.340 0.001 0.000 0.226 559 L C 1.560 178.356 176.870 -0.124 0.000 1.137 559 L CA 0.474 55.236 54.840 -0.131 0.000 0.863 559 L CB 0.160 42.173 42.059 -0.076 0.000 0.985 559 L HN 0.390 nan 8.230 nan 0.000 0.451 560 G N -0.726 107.998 108.800 -0.126 0.000 2.175 560 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 560 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 560 G C 0.142 174.928 174.900 -0.190 0.000 0.982 560 G CA -0.289 44.715 45.100 -0.160 0.000 0.641 560 G HN 0.287 nan 8.290 nan 0.000 0.527 561 E N 0.011 120.162 120.200 -0.080 0.000 2.392 561 E HA 0.499 4.850 4.350 0.001 0.000 0.259 561 E C 0.541 177.057 176.600 -0.140 0.000 1.108 561 E CA -0.171 56.195 56.400 -0.057 0.000 0.916 561 E CB 1.666 31.309 29.700 -0.095 0.000 0.989 561 E HN 0.373 nan 8.360 nan 0.000 0.432 562 V N 2.071 121.828 119.914 -0.263 0.000 2.628 562 V HA 0.427 4.547 4.120 0.001 0.000 0.306 562 V C -0.745 175.047 176.094 -0.504 0.000 1.045 562 V CA -0.820 61.249 62.300 -0.384 0.000 0.905 562 V CB 0.813 32.214 31.823 -0.704 0.000 0.997 562 V HN 0.516 nan 8.190 nan 0.000 0.436 563 Y N 3.207 123.410 120.300 -0.162 0.000 2.570 563 Y HA 0.764 5.314 4.550 0.001 0.000 0.345 563 Y C 0.134 176.054 175.900 0.032 0.000 1.014 563 Y CA -1.065 57.005 58.100 -0.050 0.000 1.063 563 Y CB 2.102 40.541 38.460 -0.035 0.000 1.272 563 Y HN 0.671 nan 8.280 nan 0.000 0.477 564 I N 0.332 121.018 120.570 0.193 0.000 2.530 564 I HA 0.720 4.891 4.170 0.001 0.000 0.297 564 I C -1.714 174.432 176.117 0.048 0.000 1.011 564 I CA -1.058 60.287 61.300 0.076 0.000 1.107 564 I CB 1.807 39.779 38.000 -0.046 0.000 1.285 564 I HN 0.372 nan 8.210 nan 0.000 0.436 565 L N 5.505 126.698 121.223 -0.050 0.000 2.305 565 L HA 0.569 4.910 4.340 0.001 0.000 0.284 565 L C 0.178 177.046 176.870 -0.003 0.000 1.013 565 L CA -0.008 54.823 54.840 -0.014 0.000 0.819 565 L CB 1.751 43.788 42.059 -0.036 0.000 1.227 565 L HN 0.863 nan 8.230 nan 0.000 0.417 566 S N 1.383 117.139 115.700 0.094 0.000 2.638 566 S HA 0.940 5.410 4.470 0.001 0.000 0.302 566 S C -0.479 174.200 174.600 0.132 0.000 1.096 566 S CA -0.631 57.667 58.200 0.163 0.000 0.953 566 S CB 2.235 65.651 63.200 0.361 0.000 1.107 566 S HN 0.529 nan 8.310 nan 0.000 0.503 567 S N -0.139 115.644 115.700 0.140 0.000 2.703 567 S HA 0.853 5.324 4.470 0.001 0.000 0.273 567 S C -1.513 173.162 174.600 0.124 0.000 1.178 567 S CA -0.013 58.249 58.200 0.103 0.000 0.838 567 S CB 0.925 64.161 63.200 0.060 0.000 1.178 567 S HN 1.976 nan 8.310 nan 0.000 0.494 568 S N 0.343 116.101 115.700 0.097 0.000 2.615 568 S HA 0.507 4.977 4.470 0.001 0.000 0.269 568 S C 0.045 174.693 174.600 0.081 0.000 1.161 568 S CA -0.814 57.466 58.200 0.134 0.000 0.817 568 S CB 1.159 64.397 63.200 0.062 0.000 1.131 568 S HN 0.716 nan 8.310 nan 0.000 0.467 569 K N 0.708 121.159 120.400 0.086 0.000 2.152 569 K HA -0.086 4.235 4.320 0.001 0.000 0.206 569 K C 2.165 178.781 176.600 0.027 0.000 1.048 569 K CA 1.586 57.899 56.287 0.043 0.000 0.933 569 K CB -0.357 32.167 32.500 0.041 0.000 0.721 569 K HN 0.540 nan 8.250 nan 0.000 0.447 570 S N 1.365 117.084 115.700 0.032 0.000 2.371 570 S HA -0.075 4.395 4.470 0.001 0.000 0.224 570 S C 1.754 176.364 174.600 0.017 0.000 1.029 570 S CA 0.999 59.211 58.200 0.021 0.000 0.978 570 S CB -0.003 63.207 63.200 0.017 0.000 0.833 570 S HN 0.371 nan 8.310 nan 0.000 0.466 571 M N -0.263 119.350 119.600 0.021 0.000 2.493 571 M HA 0.325 4.806 4.480 0.001 0.000 0.244 571 M C 0.923 177.221 176.300 -0.004 0.000 1.182 571 M CA 0.153 55.464 55.300 0.018 0.000 0.981 571 M CB 0.010 32.629 32.600 0.031 0.000 1.551 571 M HN 0.016 nan 8.290 nan 0.000 0.476 572 T N -0.054 114.488 114.554 -0.019 0.000 3.004 572 T HA 0.057 4.407 4.350 0.001 0.000 0.243 572 T C 1.847 176.483 174.700 -0.107 0.000 1.020 572 T CA 0.647 62.702 62.100 -0.075 0.000 1.145 572 T CB 0.082 68.919 68.868 -0.051 0.000 0.876 572 T HN 0.362 nan 8.240 nan 0.000 0.449 573 Q N 0.930 120.705 119.800 -0.041 0.000 2.297 573 Q HA -0.054 4.287 4.340 0.001 0.000 0.208 573 Q C 2.086 178.102 176.000 0.026 0.000 0.981 573 Q CA 1.178 56.974 55.803 -0.013 0.000 0.876 573 Q CB -0.547 28.195 28.738 0.007 0.000 0.921 573 Q HN 0.447 nan 8.270 nan 0.000 0.446 574 T N -2.147 112.425 114.554 0.030 0.000 3.044 574 T HA 0.040 4.391 4.350 0.001 0.000 0.260 574 T C -0.641 174.153 174.700 0.156 0.000 1.019 574 T CA -0.259 61.890 62.100 0.081 0.000 0.921 574 T CB -0.071 68.826 68.868 0.048 0.000 1.053 574 T HN 0.378 nan 8.240 nan 0.000 0.533 575 H N 1.039 120.102 119.070 -0.011 0.000 2.827 575 H HA -0.096 4.461 4.556 0.001 0.000 0.330 575 H C -0.134 175.178 175.328 -0.026 0.000 1.236 575 H CA 0.705 56.739 56.048 -0.023 0.000 1.165 575 H CB -1.669 28.067 29.762 -0.042 0.000 1.532 575 H HN 0.171 nan 8.280 nan 0.000 0.434 576 N N 0.649 119.373 118.700 0.040 0.000 2.696 576 N HA 0.239 4.979 4.740 0.001 0.000 0.308 576 N C 0.337 175.854 175.510 0.011 0.000 1.915 576 N CA 0.501 53.566 53.050 0.025 0.000 0.906 576 N CB 0.332 38.835 38.487 0.027 0.000 1.284 576 N HN 0.553 nan 8.380 nan 0.000 0.488 577 G N 0.845 109.645 108.800 0.001 0.000 2.483 577 G HA2 0.266 4.227 3.960 0.001 0.000 0.248 577 G HA3 0.266 4.227 3.960 0.001 0.000 0.248 577 G C -0.166 174.713 174.900 -0.034 0.000 1.248 577 G CA -0.182 44.917 45.100 -0.002 0.000 0.838 577 G HN 0.167 nan 8.290 nan 0.000 0.566 578 K N 0.636 121.010 120.400 -0.043 0.000 2.318 578 K HA 0.394 4.714 4.320 0.001 0.000 0.249 578 K C -1.337 175.156 176.600 -0.179 0.000 0.942 578 K CA -0.952 55.230 56.287 -0.175 0.000 0.808 578 K CB 2.814 35.134 32.500 -0.300 0.000 1.189 578 K HN 0.313 nan 8.250 nan 0.000 0.428 579 L N 2.768 123.845 121.223 -0.243 0.000 2.287 579 L HA 0.390 4.731 4.340 0.001 0.000 0.287 579 L C -1.557 175.201 176.870 -0.186 0.000 1.022 579 L CA -0.274 54.480 54.840 -0.144 0.000 0.814 579 L CB 0.394 42.374 42.059 -0.133 0.000 1.217 579 L HN 0.457 nan 8.230 nan 0.000 0.420 580 Y N 4.328 124.668 120.300 0.066 0.000 2.364 580 Y HA 0.450 5.000 4.550 0.001 0.000 0.340 580 Y C -0.040 175.907 175.900 0.079 0.000 0.975 580 Y CA -0.658 57.471 58.100 0.047 0.000 1.089 580 Y CB 1.825 40.255 38.460 -0.049 0.000 1.192 580 Y HN 0.456 nan 8.280 nan 0.000 0.454 581 K N 4.216 124.720 120.400 0.172 0.000 2.130 581 K HA 0.497 4.818 4.320 0.001 0.000 0.268 581 K C -0.921 175.586 176.600 -0.155 0.000 0.983 581 K CA -0.464 55.717 56.287 -0.178 0.000 0.893 581 K CB 0.826 33.150 32.500 -0.293 0.000 1.066 581 K HN 0.710 nan 8.250 nan 0.000 0.450 582 I N 4.046 124.464 120.570 -0.253 0.000 2.395 582 I HA 0.149 4.319 4.170 0.001 0.000 0.289 582 I C -0.393 175.654 176.117 -0.117 0.000 1.023 582 I CA -0.710 60.480 61.300 -0.183 0.000 1.350 582 I CB 1.506 39.355 38.000 -0.251 0.000 1.409 582 I HN 0.243 nan 8.210 nan 0.000 0.507 583 V N 4.909 124.809 119.914 -0.023 0.000 2.735 583 V HA 0.264 4.385 4.120 0.001 0.000 0.310 583 V C -0.613 175.520 176.094 0.065 0.000 1.061 583 V CA -0.689 61.614 62.300 0.005 0.000 0.913 583 V CB 2.281 34.086 31.823 -0.031 0.000 1.005 583 V HN 0.601 nan 8.190 nan 0.000 0.428 584 D N 5.253 125.658 120.400 0.008 0.000 2.412 584 D HA 0.398 5.039 4.640 0.001 0.000 0.224 584 D C -1.750 174.442 176.300 -0.179 0.000 1.093 584 D CA -2.109 51.773 54.000 -0.196 0.000 0.850 584 D CB 2.178 42.897 40.800 -0.136 0.000 1.046 584 D HN 0.189 nan 8.370 nan 0.000 0.507 585 P HA -0.018 nan 4.420 nan 0.000 0.229 585 P C 0.959 178.186 177.300 -0.121 0.000 1.160 585 P CA 0.627 63.648 63.100 -0.133 0.000 0.777 585 P CB 0.429 32.055 31.700 -0.124 0.000 0.814 586 K N -0.805 119.496 120.400 -0.165 0.000 2.283 586 K HA -0.006 4.315 4.320 0.001 0.000 0.202 586 K C 1.037 177.590 176.600 -0.079 0.000 1.048 586 K CA 0.672 56.887 56.287 -0.120 0.000 0.948 586 K CB 0.080 32.492 32.500 -0.146 0.000 0.742 586 K HN 0.160 nan 8.250 nan 0.000 0.458 587 R N 0.395 120.850 120.500 -0.075 0.000 2.828 587 R HA 0.308 4.649 4.340 0.001 0.000 0.264 587 R C -2.611 173.671 176.300 -0.031 0.000 1.022 587 R CA -2.203 53.874 56.100 -0.039 0.000 1.021 587 R CB 0.945 31.235 30.300 -0.017 0.000 1.163 587 R HN -0.152 nan 8.270 nan 0.000 0.494 588 P HA 0.084 nan 4.420 nan 0.000 0.272 588 P C 0.520 177.813 177.300 -0.011 0.000 1.240 588 P CA -0.211 62.879 63.100 -0.016 0.000 0.791 588 P CB 0.581 32.273 31.700 -0.012 0.000 0.978 589 L N -0.331 120.884 121.223 -0.012 0.000 2.141 589 L HA -0.036 4.305 4.340 0.001 0.000 0.209 589 L C 1.212 178.079 176.870 -0.004 0.000 1.094 589 L CA 1.467 56.302 54.840 -0.009 0.000 0.763 589 L CB -0.228 41.825 42.059 -0.012 0.000 0.908 589 L HN 0.389 nan 8.230 nan 0.000 0.437 590 M N 0.332 119.928 119.600 -0.006 0.000 2.066 590 M HA 0.395 4.876 4.480 0.001 0.000 0.264 590 M C -2.544 173.753 176.300 -0.005 0.000 0.886 590 M CA -2.828 52.469 55.300 -0.005 0.000 0.810 590 M CB 0.460 33.055 32.600 -0.008 0.000 1.451 590 M HN -0.303 nan 8.290 nan 0.000 0.373 591 P HA 0.107 nan 4.420 nan 0.000 0.269 591 P C 0.539 177.834 177.300 -0.007 0.000 1.209 591 P CA 0.064 63.161 63.100 -0.004 0.000 0.776 591 P CB 0.696 32.397 31.700 0.002 0.000 0.876 592 E N 1.477 121.671 120.200 -0.009 0.000 2.108 592 E HA -0.304 4.047 4.350 0.001 0.000 0.203 592 E C 1.371 177.963 176.600 -0.013 0.000 1.022 592 E CA 1.951 58.344 56.400 -0.011 0.000 0.823 592 E CB -0.048 29.645 29.700 -0.011 0.000 0.744 592 E HN 0.600 nan 8.360 nan 0.000 0.456 593 E N -0.279 119.911 120.200 -0.016 0.000 2.204 593 E HA -0.157 4.193 4.350 0.001 0.000 0.195 593 E C 1.876 178.464 176.600 -0.020 0.000 0.990 593 E CA 1.156 57.544 56.400 -0.021 0.000 0.821 593 E CB -0.208 29.475 29.700 -0.028 0.000 0.750 593 E HN 0.258 nan 8.360 nan 0.000 0.477 594 c N 0.878 119.469 118.600 -0.014 0.000 2.618 594 c HA 0.182 4.753 4.570 0.001 0.000 0.264 594 c C 0.902 174.982 174.090 -0.017 0.000 1.334 594 c CA -0.701 55.620 56.329 -0.013 0.000 1.731 594 c CB -1.118 41.391 42.510 -0.002 0.000 1.852 594 c HN 0.228 nan 8.230 nan 0.000 0.566 595 R N 1.637 122.128 120.500 -0.016 0.000 2.522 595 R HA 0.402 4.743 4.340 0.001 0.000 0.284 595 R C -0.007 176.281 176.300 -0.020 0.000 1.032 595 R CA 0.460 56.550 56.100 -0.016 0.000 1.049 595 R CB 0.213 30.505 30.300 -0.014 0.000 0.956 595 R HN 0.487 nan 8.270 nan 0.000 0.422 596 A N 1.852 124.659 122.820 -0.021 0.000 2.587 596 A HA 0.478 4.799 4.320 0.001 0.000 0.293 596 A C -0.935 176.637 177.584 -0.021 0.000 1.087 596 A CA -0.608 51.415 52.037 -0.024 0.000 0.692 596 A CB 2.228 21.207 19.000 -0.034 0.000 1.291 596 A HN 0.520 nan 8.150 nan 0.000 0.407 597 T N 0.469 115.012 114.554 -0.019 0.000 2.797 597 T HA 0.491 4.842 4.350 0.001 0.000 0.279 597 T C -0.569 174.123 174.700 -0.014 0.000 0.991 597 T CA -0.251 61.840 62.100 -0.014 0.000 0.979 597 T CB 0.727 69.590 68.868 -0.009 0.000 0.943 597 T HN 1.602 nan 8.240 nan 0.000 0.444 598 V N 6.109 126.016 119.914 -0.012 0.000 2.572 598 V HA 0.379 4.500 4.120 0.001 0.000 0.291 598 V C -0.201 175.895 176.094 0.003 0.000 1.039 598 V CA 0.182 62.476 62.300 -0.010 0.000 1.055 598 V CB 0.879 32.695 31.823 -0.011 0.000 0.969 598 V HN 0.964 nan 8.190 nan 0.000 0.482 599 Q N 7.830 127.634 119.800 0.008 0.000 2.506 599 Q HA 0.383 4.724 4.340 0.001 0.000 0.242 599 Q C -2.497 173.526 176.000 0.038 0.000 1.060 599 Q CA -1.845 53.970 55.803 0.020 0.000 0.826 599 Q CB 1.354 30.102 28.738 0.017 0.000 1.169 599 Q HN 0.625 nan 8.270 nan 0.000 0.521 600 P HA -0.092 nan 4.420 nan 0.000 0.262 600 P C -0.615 176.735 177.300 0.083 0.000 1.182 600 P CA 0.202 63.350 63.100 0.080 0.000 0.761 600 P CB 0.555 32.303 31.700 0.080 0.000 0.795 601 A N 3.313 126.203 122.820 0.116 0.000 2.540 601 A HA 0.105 4.426 4.320 0.001 0.000 0.239 601 A C 0.380 177.977 177.584 0.022 0.000 1.061 601 A CA 0.501 52.590 52.037 0.087 0.000 0.758 601 A CB -0.388 18.683 19.000 0.117 0.000 0.991 601 A HN 0.531 nan 8.150 nan 0.000 0.502 602 Q N 0.271 120.081 119.800 0.017 0.000 2.297 602 Q HA 0.543 4.884 4.340 0.001 0.000 0.268 602 Q C 0.128 176.112 176.000 -0.027 0.000 1.045 602 Q CA -0.153 55.646 55.803 -0.007 0.000 0.861 602 Q CB 1.510 30.250 28.738 0.002 0.000 1.344 602 Q HN 0.822 nan 8.270 nan 0.000 0.452 603 T N 0.096 114.629 114.554 -0.035 0.000 2.916 603 T HA 0.229 4.580 4.350 0.001 0.000 0.303 603 T C 0.118 174.790 174.700 -0.046 0.000 1.025 603 T CA -0.828 61.248 62.100 -0.041 0.000 1.142 603 T CB 0.195 69.042 68.868 -0.035 0.000 0.947 603 T HN 0.349 nan 8.240 nan 0.000 0.544 604 L N 4.011 125.196 121.223 -0.063 0.000 2.628 604 L HA 0.102 4.442 4.340 0.001 0.000 0.292 604 L C 1.687 178.522 176.870 -0.058 0.000 1.250 604 L CA 1.241 56.036 54.840 -0.075 0.000 0.892 604 L CB -0.022 41.984 42.059 -0.088 0.000 1.138 604 L HN 1.146 nan 8.230 nan 0.000 0.502 605 T N -2.878 111.643 114.554 -0.055 0.000 3.041 605 T HA 0.117 4.468 4.350 0.001 0.000 0.276 605 T C 0.603 175.273 174.700 -0.051 0.000 0.948 605 T CA 0.236 62.306 62.100 -0.049 0.000 0.885 605 T CB -0.059 68.787 68.868 -0.038 0.000 1.175 605 T HN 0.591 nan 8.240 nan 0.000 0.529 606 S N 1.473 117.144 115.700 -0.048 0.000 2.563 606 S HA 0.103 4.573 4.470 0.001 0.000 0.284 606 S C 1.217 175.789 174.600 -0.046 0.000 1.331 606 S CA -0.137 58.041 58.200 -0.037 0.000 1.047 606 S CB 1.227 64.409 63.200 -0.031 0.000 0.859 606 S HN 0.452 nan 8.310 nan 0.000 0.514 607 E N 0.900 121.081 120.200 -0.031 0.000 2.065 607 E HA -0.255 4.096 4.350 0.001 0.000 0.201 607 E C 2.110 178.645 176.600 -0.109 0.000 1.016 607 E CA 1.927 58.283 56.400 -0.073 0.000 0.818 607 E CB -0.370 29.341 29.700 0.017 0.000 0.749 607 E HN 0.838 nan 8.360 nan 0.000 0.453 608 c N 0.112 118.737 118.600 0.043 0.000 2.435 608 c HA -0.062 4.509 4.570 0.001 0.000 0.279 608 c C 3.079 177.173 174.090 0.007 0.000 1.321 608 c CA 1.375 57.771 56.329 0.113 0.000 1.752 608 c CB -1.182 41.419 42.510 0.152 0.000 1.959 608 c HN 0.586 nan 8.230 nan 0.000 0.500 609 S N 0.879 116.560 115.700 -0.031 0.000 2.368 609 S HA -0.177 4.294 4.470 0.001 0.000 0.225 609 S C 2.153 176.709 174.600 -0.073 0.000 1.030 609 S CA 1.735 59.906 58.200 -0.047 0.000 0.999 609 S CB -0.392 62.775 63.200 -0.056 0.000 0.844 609 S HN 0.844 nan 8.310 nan 0.000 0.459 610 R N -0.622 119.811 120.500 -0.111 0.000 2.173 610 R HA 0.209 4.549 4.340 0.001 0.000 0.208 610 R C 1.675 177.873 176.300 -0.170 0.000 1.035 610 R CA 0.537 56.560 56.100 -0.129 0.000 1.004 610 R CB -0.369 29.852 30.300 -0.131 0.000 0.917 610 R HN 0.348 nan 8.270 nan 0.000 0.462 611 L N 0.992 122.060 121.223 -0.259 0.000 2.316 611 L HA 0.167 4.508 4.340 0.001 0.000 0.207 611 L C 0.819 177.605 176.870 -0.139 0.000 1.070 611 L CA 0.252 54.886 54.840 -0.344 0.000 0.820 611 L CB -0.113 41.392 42.059 -0.924 0.000 0.992 611 L HN 0.205 nan 8.230 nan 0.000 0.466 612 c N 2.265 120.853 118.600 -0.021 0.000 2.665 612 c HA -0.003 4.567 4.570 0.001 0.000 0.397 612 c C 2.332 176.390 174.090 -0.053 0.000 1.395 612 c CA -0.234 56.135 56.329 0.066 0.000 1.462 612 c CB -1.360 41.205 42.510 0.092 0.000 2.323 612 c HN 0.422 nan 8.230 nan 0.000 0.617 613 R N 3.379 123.814 120.500 -0.109 0.000 2.369 613 R HA -0.131 4.210 4.340 0.001 0.000 0.208 613 R C 0.393 176.550 176.300 -0.238 0.000 1.030 613 R CA 1.740 57.702 56.100 -0.230 0.000 0.812 613 R CB -0.140 29.906 30.300 -0.423 0.000 0.765 613 R HN 0.812 nan 8.270 nan 0.000 0.441 614 N N -1.456 117.043 118.700 -0.335 0.000 2.277 614 N HA 0.394 5.134 4.740 0.001 0.000 0.286 614 N C -1.832 173.547 175.510 -0.218 0.000 1.140 614 N CA 0.633 53.542 53.050 -0.235 0.000 0.799 614 N CB 2.340 40.691 38.487 -0.227 0.000 1.596 614 N HN 0.723 nan 8.380 nan 0.000 0.473 615 G N 0.983 109.723 108.800 -0.100 0.000 2.770 615 G HA2 -0.041 3.920 3.960 0.001 0.000 0.686 615 G HA3 -0.041 3.920 3.960 0.001 0.000 0.686 615 G C -0.910 173.948 174.900 -0.069 0.000 1.180 615 G CA -0.558 44.493 45.100 -0.081 0.000 0.767 615 G HN 0.720 nan 8.290 nan 0.000 0.646 616 Y N -1.344 118.955 120.300 -0.001 0.000 2.511 616 Y HA 0.547 5.097 4.550 0.001 0.000 0.347 616 Y C 1.001 176.914 175.900 0.022 0.000 1.257 616 Y CA -0.785 57.322 58.100 0.011 0.000 1.469 616 Y CB 0.794 39.273 38.460 0.032 0.000 1.353 616 Y HN 1.168 nan 8.280 nan 0.000 0.617 617 c N 5.281 124.008 118.600 0.211 0.000 2.356 617 c HA 0.503 5.074 4.570 0.001 0.000 0.324 617 c C 0.450 174.652 174.090 0.185 0.000 1.167 617 c CA 0.063 56.468 56.329 0.128 0.000 1.420 617 c CB -1.057 41.499 42.510 0.077 0.000 2.036 617 c HN 1.189 nan 8.230 nan 0.000 0.435 618 T N 4.465 119.144 114.554 0.210 0.000 2.855 618 T HA 0.248 4.599 4.350 0.001 0.000 0.314 618 T C -0.883 173.899 174.700 0.137 0.000 1.077 618 T CA -0.480 61.755 62.100 0.225 0.000 1.095 618 T CB 0.921 69.922 68.868 0.222 0.000 0.987 618 T HN 0.636 nan 8.240 nan 0.000 0.546 619 P HA -0.115 nan 4.420 nan 0.000 0.221 619 P C 1.494 178.793 177.300 -0.001 0.000 1.145 619 P CA 1.419 64.524 63.100 0.008 0.000 0.795 619 P CB -0.480 31.255 31.700 0.058 0.000 0.775 620 T N -4.771 109.829 114.554 0.077 0.000 3.023 620 T HA 0.229 4.580 4.350 0.001 0.000 0.266 620 T C 1.717 176.448 174.700 0.052 0.000 1.093 620 T CA 1.135 63.277 62.100 0.070 0.000 1.129 620 T CB -0.666 68.256 68.868 0.090 0.000 0.899 620 T HN 0.268 nan 8.240 nan 0.000 0.491 621 G N 0.865 109.700 108.800 0.058 0.000 2.231 621 G HA2 -0.164 3.797 3.960 0.001 0.000 0.206 621 G HA3 -0.164 3.797 3.960 0.001 0.000 0.206 621 G C 0.071 175.016 174.900 0.074 0.000 0.996 621 G CA -0.449 44.692 45.100 0.069 0.000 0.645 621 G HN 0.478 nan 8.290 nan 0.000 0.498 622 K N 0.592 121.019 120.400 0.045 0.000 2.448 622 K HA 0.366 4.687 4.320 0.001 0.000 0.278 622 K C 0.141 176.740 176.600 -0.002 0.000 1.009 622 K CA 0.127 56.413 56.287 -0.003 0.000 0.995 622 K CB 1.360 33.860 32.500 0.000 0.000 0.917 622 K HN 0.452 nan 8.250 nan 0.000 0.481 623 c N 5.164 123.724 118.600 -0.067 0.000 2.251 623 c HA 0.339 4.910 4.570 0.001 0.000 0.323 623 c C 0.247 174.251 174.090 -0.143 0.000 1.241 623 c CA -0.788 55.504 56.329 -0.062 0.000 1.601 623 c CB -1.029 41.489 42.510 0.012 0.000 2.251 623 c HN 0.733 nan 8.230 nan 0.000 0.488 624 c N 5.732 124.184 118.600 -0.247 0.000 2.415 624 c HA 0.458 5.029 4.570 0.001 0.000 0.369 624 c C 0.724 174.594 174.090 -0.366 0.000 1.279 624 c CA -0.487 55.612 56.329 -0.383 0.000 1.886 624 c CB -1.334 40.717 42.510 -0.764 0.000 2.468 624 c HN 0.956 nan 8.230 nan 0.000 0.553 625 c N 3.580 122.060 118.600 -0.200 0.000 2.401 625 c HA 0.511 5.082 4.570 0.001 0.000 0.365 625 c C 0.921 174.986 174.090 -0.041 0.000 1.250 625 c CA -0.481 55.798 56.329 -0.083 0.000 2.131 625 c CB 0.084 42.619 42.510 0.042 0.000 2.445 625 c HN 1.022 nan 8.230 nan 0.000 0.550 626 S N 3.035 118.753 115.700 0.031 0.000 2.593 626 S HA 0.286 4.756 4.470 0.001 0.000 0.269 626 S C -2.708 172.022 174.600 0.216 0.000 1.334 626 S CA -0.850 57.420 58.200 0.117 0.000 1.015 626 S CB -0.436 62.842 63.200 0.129 0.000 0.912 626 S HN 0.600 nan 8.310 nan 0.000 0.541 627 P HA 0.185 nan 4.420 nan 0.000 0.260 627 P C 0.835 178.175 177.300 0.067 0.000 1.172 627 P CA 1.500 64.655 63.100 0.091 0.000 0.760 627 P CB -0.274 31.462 31.700 0.060 0.000 0.773 628 G N 0.939 109.727 108.800 -0.021 0.000 2.149 628 G HA2 -0.195 3.766 3.960 0.001 0.000 0.235 628 G HA3 -0.195 3.766 3.960 0.001 0.000 0.235 628 G C -0.752 173.899 174.900 -0.414 0.000 1.018 628 G CA -0.721 44.257 45.100 -0.204 0.000 0.728 628 G HN 0.402 nan 8.290 nan 0.000 0.508 629 W N -0.093 121.192 121.300 -0.025 0.000 2.936 629 W HA 0.669 5.330 4.660 0.001 0.000 0.338 629 W C 0.196 176.694 176.519 -0.033 0.000 1.121 629 W CA -0.538 56.792 57.345 -0.025 0.000 1.209 629 W CB 1.406 30.852 29.460 -0.023 0.000 1.420 629 W HN 0.434 nan 8.180 nan 0.000 0.516 630 E N 1.352 121.690 120.200 0.231 0.000 2.449 630 E HA 0.819 5.170 4.350 0.001 0.000 0.278 630 E C -0.084 176.574 176.600 0.097 0.000 0.992 630 E CA -1.077 55.387 56.400 0.106 0.000 0.807 630 E CB 1.978 31.703 29.700 0.042 0.000 1.350 630 E HN 0.793 nan 8.360 nan 0.000 0.462 631 G N 0.978 109.796 108.800 0.031 0.000 2.612 631 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 631 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 631 G C -0.390 174.464 174.900 -0.077 0.000 1.274 631 G CA -0.105 44.998 45.100 0.005 0.000 0.849 631 G HN 0.587 nan 8.290 nan 0.000 0.595 632 D N -0.431 119.869 120.400 -0.166 0.000 2.182 632 D HA 0.001 4.642 4.640 0.001 0.000 0.201 632 D C 1.616 177.477 176.300 -0.732 0.000 0.986 632 D CA 2.129 55.842 54.000 -0.478 0.000 0.847 632 D CB -0.102 40.322 40.800 -0.627 0.000 0.942 632 D HN 0.352 nan 8.370 nan 0.000 0.467 633 F N -1.227 118.713 119.950 -0.017 0.000 2.775 633 F HA 0.258 4.785 4.527 0.001 0.000 0.313 633 F C 0.171 175.936 175.800 -0.059 0.000 1.121 633 F CA -0.542 57.434 58.000 -0.041 0.000 1.206 633 F CB 0.267 39.242 39.000 -0.041 0.000 1.052 633 F HN -0.159 nan 8.300 nan 0.000 0.524 634 c N 0.916 119.559 118.600 0.072 0.000 4.454 634 c HA -0.211 4.359 4.570 0.001 0.000 0.301 634 c C 1.971 176.113 174.090 0.086 0.000 1.366 634 c CA 0.126 56.498 56.329 0.073 0.000 2.016 634 c CB -2.574 39.910 42.510 -0.043 0.000 1.253 634 c HN 0.592 nan 8.230 nan 0.000 0.770 635 R N -0.442 120.148 120.500 0.151 0.000 2.189 635 R HA 0.028 4.368 4.340 0.001 0.000 0.203 635 R C 0.717 177.208 176.300 0.318 0.000 1.012 635 R CA 0.644 56.839 56.100 0.158 0.000 1.015 635 R CB -0.020 30.351 30.300 0.119 0.000 0.938 635 R HN 0.621 nan 8.270 nan 0.000 0.472 636 T N 1.799 116.528 114.554 0.291 0.000 2.743 636 T HA 0.454 4.805 4.350 0.001 0.000 0.293 636 T C -0.066 174.761 174.700 0.212 0.000 0.945 636 T CA -0.371 61.861 62.100 0.220 0.000 1.030 636 T CB 1.654 70.586 68.868 0.107 0.000 0.912 636 T HN 0.165 nan 8.240 nan 0.000 0.483 637 A N 3.776 126.595 122.820 -0.001 0.000 2.304 637 A HA 0.566 4.887 4.320 0.001 0.000 0.271 637 A C 0.233 177.633 177.584 -0.306 0.000 1.091 637 A CA -0.573 51.178 52.037 -0.476 0.000 0.812 637 A CB 0.482 19.045 19.000 -0.729 0.000 1.056 637 A HN 0.751 nan 8.150 nan 0.000 0.489 638 K N 0.413 120.578 120.400 -0.390 0.000 2.265 638 K HA 0.463 4.784 4.320 0.001 0.000 0.267 638 K C -1.697 174.775 176.600 -0.213 0.000 0.994 638 K CA -0.339 55.808 56.287 -0.234 0.000 0.860 638 K CB 1.039 33.417 32.500 -0.204 0.000 1.099 638 K HN 0.671 nan 8.250 nan 0.000 0.448 639 c N 4.517 123.027 118.600 -0.150 0.000 2.258 639 c HA 0.219 4.790 4.570 0.001 0.000 0.321 639 c C 1.409 175.441 174.090 -0.096 0.000 1.168 639 c CA -0.805 55.450 56.329 -0.124 0.000 1.531 639 c CB 0.150 42.594 42.510 -0.110 0.000 2.095 639 c HN 0.911 nan 8.230 nan 0.000 0.449 640 E N 2.570 122.716 120.200 -0.090 0.000 2.033 640 E HA -0.124 4.227 4.350 0.001 0.000 0.199 640 E C -1.178 175.384 176.600 -0.062 0.000 1.011 640 E CA 1.453 57.810 56.400 -0.071 0.000 0.815 640 E CB -1.049 28.613 29.700 -0.063 0.000 0.755 640 E HN 0.605 nan 8.360 nan 0.000 0.451 641 P HA 0.317 nan 4.420 nan 0.000 0.297 641 P C -0.992 176.265 177.300 -0.072 0.000 1.331 641 P CA -0.219 62.844 63.100 -0.061 0.000 0.803 641 P CB 1.450 33.116 31.700 -0.056 0.000 0.929 642 A N 2.813 125.588 122.820 -0.075 0.000 2.492 642 A HA 0.173 4.494 4.320 0.001 0.000 0.236 642 A C 0.537 178.066 177.584 -0.092 0.000 1.078 642 A CA -0.243 51.744 52.037 -0.083 0.000 0.773 642 A CB -0.272 18.679 19.000 -0.082 0.000 1.023 642 A HN 0.705 nan 8.150 nan 0.000 0.504 643 c N 1.200 119.745 118.600 -0.091 0.000 2.689 643 c HA 0.477 5.048 4.570 0.001 0.000 0.409 643 c C 1.152 175.164 174.090 -0.130 0.000 1.293 643 c CA -0.397 55.877 56.329 -0.092 0.000 2.136 643 c CB -0.438 42.027 42.510 -0.074 0.000 2.719 643 c HN 0.870 nan 8.230 nan 0.000 0.644 644 R N 0.081 120.488 120.500 -0.155 0.000 2.939 644 R HA 0.357 4.697 4.340 0.001 0.000 0.254 644 R C -0.129 175.991 176.300 -0.299 0.000 1.123 644 R CA -0.713 55.207 56.100 -0.299 0.000 1.020 644 R CB 0.511 30.553 30.300 -0.430 0.000 1.206 644 R HN 0.920 nan 8.270 nan 0.000 0.491 645 H N -0.005 118.902 119.070 -0.273 0.000 2.557 645 H HA -0.197 4.360 4.556 0.001 0.000 0.319 645 H C 0.856 175.948 175.328 -0.392 0.000 1.102 645 H CA 1.130 56.887 56.048 -0.485 0.000 1.126 645 H CB -1.443 27.681 29.762 -1.063 0.000 1.498 645 H HN 1.113 nan 8.280 nan 0.000 0.411 646 G N -1.412 107.288 108.800 -0.167 0.000 2.143 646 G HA2 -0.221 3.739 3.960 0.001 0.000 0.248 646 G HA3 -0.221 3.739 3.960 0.001 0.000 0.248 646 G C 0.881 175.737 174.900 -0.073 0.000 0.991 646 G CA 0.693 45.729 45.100 -0.105 0.000 0.689 646 G HN 1.000 nan 8.290 nan 0.000 0.522 647 G N -1.334 107.419 108.800 -0.078 0.000 2.664 647 G HA2 0.542 4.503 3.960 0.001 0.000 0.242 647 G HA3 0.542 4.503 3.960 0.001 0.000 0.242 647 G C -0.056 174.820 174.900 -0.040 0.000 1.225 647 G CA 0.360 45.435 45.100 -0.042 0.000 0.849 647 G HN 1.050 nan 8.290 nan 0.000 0.581 648 V N 0.215 120.114 119.914 -0.025 0.000 2.540 648 V HA 0.239 4.360 4.120 0.001 0.000 0.302 648 V C 0.072 176.146 176.094 -0.032 0.000 1.035 648 V CA -0.941 61.344 62.300 -0.024 0.000 0.873 648 V CB 1.630 33.449 31.823 -0.006 0.000 0.992 648 V HN 0.911 nan 8.190 nan 0.000 0.428 649 c N 6.508 125.080 118.600 -0.047 0.000 2.383 649 c HA 0.351 4.922 4.570 0.001 0.000 0.350 649 c C 1.671 175.720 174.090 -0.068 0.000 1.173 649 c CA 0.061 56.345 56.329 -0.075 0.000 1.645 649 c CB -1.134 41.314 42.510 -0.103 0.000 2.221 649 c HN 0.816 nan 8.230 nan 0.000 0.528 650 V N 4.654 124.536 119.914 -0.052 0.000 2.374 650 V HA 0.246 4.367 4.120 0.001 0.000 0.241 650 V C 1.211 177.292 176.094 -0.021 0.000 1.034 650 V CA 0.698 62.995 62.300 -0.005 0.000 1.037 650 V CB -0.753 31.083 31.823 0.022 0.000 0.682 650 V HN 0.730 nan 8.190 nan 0.000 0.463 651 R N 0.464 120.913 120.500 -0.085 0.000 2.875 651 R HA 0.529 4.870 4.340 0.001 0.000 0.251 651 R C -2.799 173.276 176.300 -0.376 0.000 1.123 651 R CA -2.329 53.674 56.100 -0.162 0.000 1.064 651 R CB 0.681 30.979 30.300 -0.003 0.000 1.205 651 R HN 0.178 nan 8.270 nan 0.000 0.503 652 P HA 0.010 nan 4.420 nan 0.000 0.266 652 P C -0.790 176.370 177.300 -0.235 0.000 1.215 652 P CA 0.359 63.179 63.100 -0.466 0.000 0.763 652 P CB 0.309 31.732 31.700 -0.461 0.000 0.806 653 N N 0.042 118.623 118.700 -0.199 0.000 2.741 653 N HA -0.215 4.526 4.740 0.001 0.000 0.251 653 N C -0.129 175.325 175.510 -0.094 0.000 1.112 653 N CA 1.196 54.171 53.050 -0.125 0.000 0.750 653 N CB -1.022 37.407 38.487 -0.097 0.000 1.119 653 N HN 0.523 nan 8.380 nan 0.000 0.561 654 K N 0.424 120.763 120.400 -0.102 0.000 2.358 654 K HA 0.477 4.797 4.320 0.001 0.000 0.260 654 K C -0.798 175.767 176.600 -0.058 0.000 0.956 654 K CA -0.471 55.778 56.287 -0.063 0.000 0.834 654 K CB 1.077 33.550 32.500 -0.044 0.000 1.102 654 K HN 0.102 nan 8.250 nan 0.000 0.431 655 c N 4.410 122.987 118.600 -0.039 0.000 2.355 655 c HA 0.392 4.963 4.570 0.001 0.000 0.332 655 c C -0.087 173.998 174.090 -0.008 0.000 1.255 655 c CA -0.992 55.319 56.329 -0.030 0.000 1.792 655 c CB 0.167 42.659 42.510 -0.030 0.000 2.300 655 c HN 0.749 nan 8.230 nan 0.000 0.515 656 L N 3.435 124.656 121.223 -0.003 0.000 2.259 656 L HA 0.357 4.698 4.340 0.001 0.000 0.288 656 L C -0.398 176.486 176.870 0.023 0.000 1.051 656 L CA -0.017 54.831 54.840 0.013 0.000 0.824 656 L CB 0.038 42.106 42.059 0.014 0.000 1.206 656 L HN 0.844 nan 8.230 nan 0.000 0.429 657 c N 3.890 122.516 118.600 0.043 0.000 2.466 657 c HA 0.358 4.929 4.570 0.001 0.000 0.379 657 c C 0.502 174.650 174.090 0.097 0.000 1.251 657 c CA -1.203 55.171 56.329 0.075 0.000 2.263 657 c CB 0.853 43.429 42.510 0.111 0.000 2.511 657 c HN 0.604 nan 8.230 nan 0.000 0.573 658 K N 1.624 122.102 120.400 0.130 0.000 2.258 658 K HA 0.154 4.474 4.320 0.001 0.000 0.264 658 K C 0.084 176.817 176.600 0.221 0.000 1.007 658 K CA -0.197 56.186 56.287 0.160 0.000 0.941 658 K CB 0.459 33.055 32.500 0.161 0.000 0.966 658 K HN 0.621 nan 8.250 nan 0.000 0.480 659 K N 0.162 120.646 120.400 0.140 0.000 2.511 659 K HA -0.060 4.260 4.320 0.001 0.000 0.280 659 K C 0.691 177.319 176.600 0.046 0.000 1.008 659 K CA 1.367 57.703 56.287 0.082 0.000 1.050 659 K CB -0.088 32.441 32.500 0.049 0.000 0.889 659 K HN 0.816 nan 8.250 nan 0.000 0.484 660 G N 3.167 111.943 108.800 -0.039 0.000 2.141 660 G HA2 -0.264 3.697 3.960 0.001 0.000 0.242 660 G HA3 -0.264 3.697 3.960 0.001 0.000 0.242 660 G C -0.862 173.771 174.900 -0.445 0.000 0.982 660 G CA 0.057 45.036 45.100 -0.203 0.000 0.662 660 G HN 0.599 nan 8.290 nan 0.000 0.527 661 Y N -0.584 119.751 120.300 0.059 0.000 2.332 661 Y HA 0.689 5.239 4.550 0.001 0.000 0.326 661 Y C 0.431 176.353 175.900 0.038 0.000 0.978 661 Y CA -1.062 57.065 58.100 0.045 0.000 1.205 661 Y CB 1.349 39.831 38.460 0.036 0.000 1.131 661 Y HN 0.131 nan 8.280 nan 0.000 0.462 662 L N 2.225 123.533 121.223 0.141 0.000 2.331 662 L HA 0.988 5.329 4.340 0.001 0.000 0.268 662 L C 0.543 177.473 176.870 0.101 0.000 1.015 662 L CA -0.579 54.318 54.840 0.096 0.000 0.807 662 L CB 1.593 43.677 42.059 0.042 0.000 1.293 662 L HN 0.775 nan 8.230 nan 0.000 0.451 663 G N -0.123 108.717 108.800 0.068 0.000 2.619 663 G HA2 -0.083 3.878 3.960 0.001 0.000 0.686 663 G HA3 -0.083 3.878 3.960 0.001 0.000 0.686 663 G C -2.294 172.606 174.900 -0.000 0.000 1.256 663 G CA -0.420 44.694 45.100 0.024 0.000 0.826 663 G HN 0.474 nan 8.290 nan 0.000 0.619 664 P HA -0.097 nan 4.420 nan 0.000 0.220 664 P C 0.931 178.211 177.300 -0.034 0.000 1.144 664 P CA 1.580 64.666 63.100 -0.023 0.000 0.800 664 P CB 0.166 31.849 31.700 -0.028 0.000 0.772 665 Q N -2.590 117.183 119.800 -0.045 0.000 2.112 665 Q HA 0.227 4.568 4.340 0.001 0.000 0.222 665 Q C 0.210 176.199 176.000 -0.018 0.000 0.798 665 Q CA 0.086 55.859 55.803 -0.049 0.000 1.060 665 Q CB -0.432 28.261 28.738 -0.075 0.000 1.184 665 Q HN 0.116 nan 8.270 nan 0.000 0.475 666 c N 1.372 119.990 118.600 0.030 0.000 4.432 666 c HA -0.132 4.439 4.570 0.001 0.000 0.294 666 c C 1.582 175.833 174.090 0.268 0.000 1.398 666 c CA 0.877 57.291 56.329 0.142 0.000 1.988 666 c CB -2.104 40.484 42.510 0.129 0.000 1.251 666 c HN 0.682 nan 8.230 nan 0.000 0.791 667 E N 0.305 120.556 120.200 0.086 0.000 2.489 667 E HA -0.005 4.346 4.350 0.001 0.000 0.193 667 E C 0.200 176.899 176.600 0.165 0.000 1.057 667 E CA 0.721 57.185 56.400 0.106 0.000 0.866 667 E CB 0.021 29.641 29.700 -0.134 0.000 0.916 667 E HN 0.897 nan 8.360 nan 0.000 0.500 668 H N -0.685 118.511 119.070 0.210 0.000 2.524 668 H HA 0.487 5.043 4.556 0.001 0.000 0.353 668 H C -1.274 174.074 175.328 0.033 0.000 1.136 668 H CA -0.873 55.228 56.048 0.088 0.000 1.193 668 H CB 1.492 31.241 29.762 -0.022 0.000 1.558 668 H HN 0.108 nan 8.280 nan 0.000 0.515 669 H N 3.416 122.461 119.070 -0.042 0.000 3.017 669 H HA 0.280 4.836 4.556 0.001 0.000 0.340 669 H C -1.164 174.054 175.328 -0.183 0.000 1.014 669 H CA -0.349 55.550 56.048 -0.248 0.000 1.341 669 H CB 0.744 30.314 29.762 -0.319 0.000 1.739 669 H HN 0.898 nan 8.280 nan 0.000 0.506 670 H N 0.000 118.701 119.070 -0.616 0.000 2.539 670 H HA 0.000 4.557 4.556 0.001 0.000 0.296 670 H CA 0.000 55.733 56.048 -0.525 0.000 1.023 670 H CB 0.000 29.604 29.762 -0.264 0.000 1.292 670 H HN 0.000 nan 8.280 nan 0.000 0.496