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 3inb_1_A DATA FIRST_RESID 193 DATA SEQUENCE TIRGQFSNMS LSLLDLYLGR GYNVSSIVTM TSQGMYGGTY LVEKPNLXXX DATA SEQUENCE XXXXXXXSMY RVFEVGVIRN PGLGAPVFHM TNYLEQPVSN DLSNcMVALG DATA SEQUENCE ELKLAALcHG EDSITIPYXX XXXGVSFQLV KLGVWKSPAD MQSWVPLSTD DATA SEQUENCE DPVIDRLYLS SHRGVIADNQ AKWAVPTTRT DDKLRMETcF QQAcKGKIQT DATA SEQUENCE LcENPEWAPL KDNRIPSYGV LSVDLSLTVE LKIKIASGFG PLITHGSGMD DATA SEQUENCE LYKSNHNNVY WLTIPPMKNL ALGVINTLEW IPRFKVSPYL FTVPIKEAGE DATA SEQUENCE DcHAPTYLPA EVDGDXKLSS NLVILPGQDL QYVLATYDTS RVEHAVVYYV DATA SEQUENCE YSPGRSFSYF YPFRLPIKGV PIELQVEcFT WDQKLWcRHF CVLAXXXXXG DATA SEQUENCE HITHSGMVGM 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 193 T HA 0.000 nan 4.350 nan 0.000 0.228 193 T C 0.000 174.624 174.700 -0.127 0.000 1.109 193 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 193 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 194 I N -0.239 120.228 120.570 -0.171 0.000 7.332 194 I HA -0.133 4.039 4.170 0.003 0.000 0.126 194 I C 0.206 176.087 176.117 -0.393 0.000 1.526 194 I CA 0.342 61.492 61.300 -0.250 0.000 2.393 194 I CB -0.660 37.287 38.000 -0.089 0.000 3.049 194 I HN 1.195 nan 8.210 nan 0.000 0.265 195 R N -0.716 119.441 120.500 -0.572 0.000 3.343 195 R HA 0.556 4.898 4.340 0.003 0.000 0.282 195 R C -0.937 174.719 176.300 -1.073 0.000 0.974 195 R CA -0.078 55.635 56.100 -0.645 0.000 0.857 195 R CB 1.504 31.449 30.300 -0.592 0.000 1.322 195 R HN 1.438 nan 8.270 nan 0.000 0.537 196 G N 0.628 109.013 108.800 -0.692 0.000 2.368 196 G HA2 0.481 4.443 3.960 0.003 0.000 0.293 196 G HA3 0.481 4.443 3.960 0.003 0.000 0.293 196 G C -2.092 172.624 174.900 -0.306 0.000 1.467 196 G CA -0.390 44.347 45.100 -0.604 0.000 0.804 196 G HN 0.536 nan 8.290 nan 0.000 0.535 197 Q N -0.650 119.020 119.800 -0.216 0.000 2.599 197 Q HA 0.493 4.835 4.340 0.003 0.000 0.248 197 Q C -2.431 173.599 176.000 0.050 0.000 0.964 197 Q CA -0.769 54.979 55.803 -0.092 0.000 1.011 197 Q CB 1.747 30.363 28.738 -0.205 0.000 1.592 197 Q HN 0.812 nan 8.270 nan 0.000 0.443 198 F N 1.983 121.956 119.950 0.038 0.000 2.546 198 F HA 0.868 5.397 4.527 0.002 0.000 0.320 198 F C -0.927 174.930 175.800 0.095 0.000 1.076 198 F CA -0.190 57.857 58.000 0.077 0.000 0.928 198 F CB 2.331 41.406 39.000 0.125 0.000 1.189 198 F HN 0.495 nan 8.300 nan 0.000 0.465 199 S N 2.234 117.416 115.700 -0.863 0.000 2.588 199 S HA 0.408 4.880 4.470 0.003 0.000 0.269 199 S C -0.853 173.207 174.600 -0.900 0.000 1.157 199 S CA -0.237 57.591 58.200 -0.620 0.000 0.824 199 S CB 1.399 64.417 63.200 -0.304 0.000 1.126 199 S HN 0.878 nan 8.310 nan 0.000 0.464 200 N N 0.784 119.199 118.700 -0.476 0.000 2.039 200 N HA 0.243 4.985 4.740 0.003 0.000 0.228 200 N C -0.413 174.954 175.510 -0.238 0.000 1.369 200 N CA -0.402 52.429 53.050 -0.365 0.000 0.806 200 N CB -0.109 38.242 38.487 -0.227 0.000 1.190 200 N HN 0.407 nan 8.380 nan 0.000 0.506 201 M N 2.040 121.513 119.600 -0.212 0.000 2.251 201 M HA 0.077 4.559 4.480 0.003 0.000 0.343 201 M C -0.315 175.876 176.300 -0.182 0.000 1.245 201 M CA 0.585 55.790 55.300 -0.159 0.000 1.061 201 M CB 0.473 32.987 32.600 -0.144 0.000 1.723 201 M HN 0.454 nan 8.290 nan 0.000 0.449 202 S N 3.062 118.691 115.700 -0.119 0.000 2.604 202 S HA 0.325 4.797 4.470 0.003 0.000 0.296 202 S C -0.753 173.838 174.600 -0.016 0.000 1.097 202 S CA -1.111 57.038 58.200 -0.085 0.000 0.883 202 S CB 0.519 63.630 63.200 -0.147 0.000 1.081 202 S HN 0.718 nan 8.310 nan 0.000 0.448 203 L N 2.351 123.603 121.223 0.048 0.000 3.001 203 L HA 0.401 4.743 4.340 0.003 0.000 0.234 203 L C 0.772 177.742 176.870 0.166 0.000 1.321 203 L CA -0.194 54.703 54.840 0.095 0.000 1.138 203 L CB -0.111 42.006 42.059 0.097 0.000 1.503 203 L HN 0.771 nan 8.230 nan 0.000 0.487 204 S N -0.466 115.300 115.700 0.110 0.000 2.549 204 S HA 0.333 4.805 4.470 0.003 0.000 0.297 204 S C 0.568 175.222 174.600 0.089 0.000 1.115 204 S CA -0.653 57.630 58.200 0.138 0.000 1.059 204 S CB 2.141 65.408 63.200 0.111 0.000 1.046 204 S HN 0.249 nan 8.310 nan 0.000 0.506 205 L N 4.750 126.035 121.223 0.103 0.000 2.072 205 L HA 0.196 4.538 4.340 0.003 0.000 0.205 205 L C 2.118 179.120 176.870 0.219 0.000 1.079 205 L CA 1.669 56.580 54.840 0.117 0.000 0.752 205 L CB -0.928 41.124 42.059 -0.011 0.000 0.906 205 L HN 0.867 nan 8.230 nan 0.000 0.436 206 L N -0.545 120.747 121.223 0.115 0.000 2.079 206 L HA -0.243 4.099 4.340 0.003 0.000 0.210 206 L C 1.763 178.616 176.870 -0.029 0.000 1.081 206 L CA 2.081 56.848 54.840 -0.122 0.000 0.752 206 L CB -0.658 41.141 42.059 -0.434 0.000 0.896 206 L HN 0.311 nan 8.230 nan 0.000 0.433 207 D N -0.826 119.573 120.400 -0.001 0.000 2.149 207 D HA -0.151 4.491 4.640 0.003 0.000 0.201 207 D C 2.016 178.324 176.300 0.012 0.000 0.972 207 D CA 1.128 55.117 54.000 -0.020 0.000 0.835 207 D CB -0.168 40.584 40.800 -0.081 0.000 0.966 207 D HN 0.232 nan 8.370 nan 0.000 0.476 208 L N -0.199 121.042 121.223 0.031 0.000 1.976 208 L HA -0.155 4.187 4.340 0.003 0.000 0.209 208 L C 1.799 178.653 176.870 -0.027 0.000 1.071 208 L CA 1.680 56.514 54.840 -0.010 0.000 0.746 208 L CB -0.977 41.054 42.059 -0.046 0.000 0.890 208 L HN 0.121 nan 8.230 nan 0.000 0.432 209 Y N -0.794 119.432 120.300 -0.122 0.000 2.096 209 Y HA -0.357 4.196 4.550 0.005 0.000 0.278 209 Y C 2.474 178.368 175.900 -0.011 0.000 1.192 209 Y CA 1.858 59.860 58.100 -0.164 0.000 1.143 209 Y CB -0.419 37.992 38.460 -0.080 0.000 0.963 209 Y HN 0.152 nan 8.280 nan 0.000 0.505 210 L N -1.203 120.122 121.223 0.170 0.000 1.932 210 L HA -0.218 4.124 4.340 0.003 0.000 0.217 210 L C 2.540 179.483 176.870 0.121 0.000 1.077 210 L CA 1.760 56.683 54.840 0.138 0.000 0.765 210 L CB -1.441 40.668 42.059 0.083 0.000 0.888 210 L HN 0.346 nan 8.230 nan 0.000 0.433 211 G N -0.643 108.198 108.800 0.069 0.000 2.615 211 G HA2 -0.194 3.768 3.960 0.003 0.000 0.213 211 G HA3 -0.194 3.768 3.960 0.003 0.000 0.213 211 G C 1.412 176.357 174.900 0.076 0.000 1.135 211 G CA 0.137 45.274 45.100 0.061 0.000 0.772 211 G HN 0.272 nan 8.290 nan 0.000 0.542 212 R N -0.034 120.528 120.500 0.103 0.000 2.546 212 R HA 0.212 4.554 4.340 0.003 0.000 0.320 212 R C 0.966 177.418 176.300 0.253 0.000 1.021 212 R CA 0.329 56.511 56.100 0.137 0.000 1.088 212 R CB 0.246 30.593 30.300 0.079 0.000 1.278 212 R HN 0.287 nan 8.270 nan 0.000 0.557 213 G N 1.804 110.742 108.800 0.231 0.000 2.547 213 G HA2 -0.300 3.662 3.960 0.003 0.000 0.226 213 G HA3 -0.300 3.662 3.960 0.003 0.000 0.226 213 G C -1.072 173.991 174.900 0.272 0.000 0.871 213 G CA -0.125 45.097 45.100 0.202 0.000 1.142 213 G HN 0.288 nan 8.290 nan 0.000 0.362 214 Y N 0.499 120.866 120.300 0.112 0.000 2.479 214 Y HA 0.454 5.005 4.550 0.002 0.000 0.338 214 Y C 0.120 176.117 175.900 0.162 0.000 1.055 214 Y CA -1.465 56.724 58.100 0.149 0.000 1.023 214 Y CB 1.962 40.555 38.460 0.222 0.000 1.287 214 Y HN 0.479 nan 8.280 nan 0.000 0.447 215 N N 2.651 121.496 118.700 0.241 0.000 2.466 215 N HA 0.217 4.959 4.740 0.003 0.000 0.263 215 N C -1.166 174.489 175.510 0.242 0.000 1.178 215 N CA 0.034 53.207 53.050 0.205 0.000 0.983 215 N CB 0.254 38.827 38.487 0.143 0.000 1.331 215 N HN 0.479 nan 8.380 nan 0.000 0.500 216 V N 2.362 122.418 119.914 0.236 0.000 2.539 216 V HA 0.875 4.997 4.120 0.003 0.000 0.292 216 V C -0.200 175.984 176.094 0.150 0.000 1.045 216 V CA -0.199 62.225 62.300 0.207 0.000 0.945 216 V CB 1.197 33.127 31.823 0.178 0.000 0.993 216 V HN 0.713 nan 8.190 nan 0.000 0.464 217 S N 2.453 118.235 115.700 0.137 0.000 2.656 217 S HA 0.625 5.096 4.470 0.003 0.000 0.273 217 S C 0.004 174.650 174.600 0.077 0.000 1.168 217 S CA -0.164 58.090 58.200 0.089 0.000 0.817 217 S CB 1.225 64.466 63.200 0.069 0.000 1.146 217 S HN 1.963 nan 8.310 nan 0.000 0.475 218 S N -0.446 115.277 115.700 0.039 0.000 3.521 218 S HA -0.164 4.308 4.470 0.003 0.000 0.328 218 S C 0.125 174.750 174.600 0.041 0.000 1.165 218 S CA 0.634 58.853 58.200 0.031 0.000 0.941 218 S CB -1.892 61.329 63.200 0.035 0.000 0.951 218 S HN 0.782 nan 8.310 nan 0.000 0.539 219 I N 1.611 122.193 120.570 0.019 0.000 2.710 219 I HA 0.174 4.346 4.170 0.003 0.000 0.286 219 I C -0.033 176.049 176.117 -0.059 0.000 1.181 219 I CA 0.540 61.811 61.300 -0.050 0.000 1.430 219 I CB 0.558 38.422 38.000 -0.226 0.000 1.367 219 I HN 0.099 nan 8.210 nan 0.000 0.577 220 V N 5.928 125.810 119.914 -0.054 0.000 2.663 220 V HA 0.305 4.426 4.120 0.003 0.000 0.286 220 V C -0.300 175.785 176.094 -0.014 0.000 1.085 220 V CA -0.522 61.764 62.300 -0.024 0.000 0.916 220 V CB 1.474 33.295 31.823 -0.004 0.000 1.039 220 V HN 0.839 nan 8.190 nan 0.000 0.453 221 T N 4.983 119.537 114.554 -0.000 0.000 2.865 221 T HA 0.959 5.310 4.350 0.003 0.000 0.294 221 T C -0.921 173.861 174.700 0.138 0.000 1.119 221 T CA -0.492 61.645 62.100 0.062 0.000 1.007 221 T CB 2.157 71.049 68.868 0.040 0.000 1.225 221 T HN 0.977 nan 8.240 nan 0.000 0.515 222 M N 0.750 120.444 119.600 0.155 0.000 2.534 222 M HA 0.631 5.113 4.480 0.003 0.000 0.280 222 M C -0.563 175.809 176.300 0.120 0.000 1.217 222 M CA -0.870 54.521 55.300 0.152 0.000 0.893 222 M CB 1.681 34.326 32.600 0.075 0.000 1.730 222 M HN 0.683 nan 8.290 nan 0.000 0.483 223 T N -1.260 113.372 114.554 0.129 0.000 2.910 223 T HA 0.874 5.225 4.350 0.003 0.000 0.279 223 T C -0.122 174.587 174.700 0.015 0.000 0.989 223 T CA -0.354 61.756 62.100 0.016 0.000 0.968 223 T CB 1.582 70.464 68.868 0.023 0.000 1.135 223 T HN 1.358 nan 8.240 nan 0.000 0.562 224 S N -0.286 115.395 115.700 -0.032 0.000 2.849 224 S HA 0.115 4.587 4.470 0.003 0.000 0.298 224 S C -0.735 173.844 174.600 -0.036 0.000 0.739 224 S CA -0.259 57.936 58.200 -0.008 0.000 0.730 224 S CB -0.307 62.868 63.200 -0.041 0.000 0.937 224 S HN 1.030 nan 8.310 nan 0.000 0.551 225 Q N 2.405 122.211 119.800 0.010 0.000 2.435 225 Q HA -0.222 4.120 4.340 0.003 0.000 0.286 225 Q C 0.908 176.897 176.000 -0.018 0.000 1.229 225 Q CA 1.803 57.610 55.803 0.007 0.000 0.884 225 Q CB -1.682 27.053 28.738 -0.005 0.000 1.245 225 Q HN 2.218 nan 8.270 nan 0.000 0.488 226 G N -0.443 108.337 108.800 -0.033 0.000 2.137 226 G HA2 -0.295 3.667 3.960 0.003 0.000 0.237 226 G HA3 -0.295 3.667 3.960 0.003 0.000 0.237 226 G C -0.085 174.732 174.900 -0.139 0.000 1.002 226 G CA 0.517 45.584 45.100 -0.055 0.000 0.702 226 G HN 0.612 nan 8.290 nan 0.000 0.515 227 M N -1.371 118.108 119.600 -0.202 0.000 2.578 227 M HA 0.830 5.312 4.480 0.003 0.000 0.276 227 M C -0.879 175.245 176.300 -0.293 0.000 1.245 227 M CA -1.415 53.717 55.300 -0.279 0.000 0.871 227 M CB 1.777 34.208 32.600 -0.282 0.000 1.722 227 M HN 0.863 nan 8.290 nan 0.000 0.473 228 Y N -0.480 119.544 120.300 -0.460 0.000 2.638 228 Y HA 1.045 5.597 4.550 0.003 0.000 0.339 228 Y C -0.710 175.021 175.900 -0.282 0.000 1.084 228 Y CA -0.434 57.405 58.100 -0.434 0.000 1.068 228 Y CB 1.701 39.680 38.460 -0.803 0.000 1.294 228 Y HN 1.130 nan 8.280 nan 0.000 0.480 229 G N -0.827 107.946 108.800 -0.044 0.000 2.411 229 G HA2 0.580 4.542 3.960 0.003 0.000 0.295 229 G HA3 0.580 4.542 3.960 0.003 0.000 0.295 229 G C -1.204 173.735 174.900 0.065 0.000 1.542 229 G CA -0.157 44.896 45.100 -0.078 0.000 0.814 229 G HN 1.613 nan 8.290 nan 0.000 0.557 230 G N -1.744 107.092 108.800 0.060 0.000 2.428 230 G HA2 0.811 4.772 3.960 0.003 0.000 0.304 230 G HA3 0.811 4.772 3.960 0.003 0.000 0.304 230 G C -1.273 173.624 174.900 -0.005 0.000 1.303 230 G CA 0.612 45.737 45.100 0.043 0.000 0.825 230 G HN 1.535 nan 8.290 nan 0.000 0.484 231 T N -0.820 113.729 114.554 -0.008 0.000 2.933 231 T HA 0.767 5.119 4.350 0.003 0.000 0.305 231 T C -1.631 173.145 174.700 0.127 0.000 1.092 231 T CA -0.454 61.579 62.100 -0.112 0.000 1.008 231 T CB 1.183 69.754 68.868 -0.495 0.000 1.102 231 T HN 1.661 nan 8.240 nan 0.000 0.469 232 Y N 1.769 122.067 120.300 -0.004 0.000 2.641 232 Y HA 0.697 5.249 4.550 0.003 0.000 0.333 232 Y C -1.955 173.956 175.900 0.018 0.000 1.174 232 Y CA -1.652 56.433 58.100 -0.025 0.000 1.057 232 Y CB 0.587 38.991 38.460 -0.093 0.000 1.322 232 Y HN 0.603 nan 8.280 nan 0.000 0.457 233 L N 2.938 124.246 121.223 0.142 0.000 2.399 233 L HA 0.897 5.239 4.340 0.003 0.000 0.265 233 L C -0.521 176.447 176.870 0.164 0.000 1.089 233 L CA -1.495 53.401 54.840 0.093 0.000 0.802 233 L CB 1.625 43.737 42.059 0.089 0.000 1.180 233 L HN 0.643 nan 8.230 nan 0.000 0.454 234 V N -1.387 118.621 119.914 0.157 0.000 2.808 234 V HA 0.400 4.522 4.120 0.003 0.000 0.308 234 V C -0.742 175.523 176.094 0.285 0.000 1.099 234 V CA -0.953 61.504 62.300 0.261 0.000 0.920 234 V CB 1.630 33.632 31.823 0.297 0.000 1.014 234 V HN 0.705 nan 8.190 nan 0.000 0.425 235 E N 2.824 123.193 120.200 0.281 0.000 2.223 235 E HA 0.367 4.719 4.350 0.003 0.000 0.282 235 E C -0.645 176.156 176.600 0.334 0.000 1.046 235 E CA -0.337 56.193 56.400 0.217 0.000 0.857 235 E CB 1.216 30.996 29.700 0.134 0.000 1.055 235 E HN 0.544 nan 8.360 nan 0.000 0.409 236 K N 4.266 124.853 120.400 0.312 0.000 2.185 236 K HA 0.340 4.662 4.320 0.003 0.000 0.269 236 K C -2.366 174.356 176.600 0.203 0.000 0.987 236 K CA -2.057 54.465 56.287 0.391 0.000 0.865 236 K CB 1.205 34.021 32.500 0.528 0.000 1.090 236 K HN 0.262 nan 8.250 nan 0.000 0.450 237 P HA -0.092 nan 4.420 nan 0.000 0.268 237 P C -0.721 176.630 177.300 0.085 0.000 1.208 237 P CA -0.240 62.893 63.100 0.055 0.000 0.777 237 P CB 0.342 32.052 31.700 0.018 0.000 0.875 238 N N 3.214 121.944 118.700 0.050 0.000 2.416 238 N HA 0.041 4.783 4.740 0.003 0.000 0.265 238 N C -0.593 174.951 175.510 0.057 0.000 1.195 238 N CA -0.044 53.037 53.050 0.052 0.000 0.943 238 N CB 0.246 38.751 38.487 0.031 0.000 1.115 238 N HN 0.280 nan 8.380 nan 0.000 0.481 251 M N 1.651 120.982 119.600 -0.448 0.000 2.365 251 M HA 0.608 5.090 4.480 0.003 0.000 0.288 251 M C -2.382 173.600 176.300 -0.531 0.000 1.152 251 M CA -0.343 54.751 55.300 -0.343 0.000 0.948 251 M CB 1.398 33.939 32.600 -0.099 0.000 1.729 251 M HN 0.810 nan 8.290 nan 0.000 0.487 252 Y N 0.850 121.170 120.300 0.033 0.000 2.633 252 Y HA 0.731 5.283 4.550 0.003 0.000 0.339 252 Y C -0.628 175.244 175.900 -0.048 0.000 1.045 252 Y CA -1.084 57.007 58.100 -0.015 0.000 1.098 252 Y CB 1.231 39.680 38.460 -0.019 0.000 1.296 252 Y HN 0.672 nan 8.280 nan 0.000 0.494 253 R N 0.950 121.500 120.500 0.082 0.000 2.393 253 R HA 0.747 5.089 4.340 0.003 0.000 0.310 253 R C -1.884 174.342 176.300 -0.123 0.000 0.968 253 R CA -0.665 55.428 56.100 -0.010 0.000 0.867 253 R CB 1.547 31.857 30.300 0.017 0.000 1.124 253 R HN 0.679 nan 8.270 nan 0.000 0.450 254 V N 5.432 125.218 119.914 -0.213 0.000 2.667 254 V HA 0.643 4.765 4.120 0.003 0.000 0.308 254 V C -1.626 174.531 176.094 0.106 0.000 1.048 254 V CA -0.686 61.456 62.300 -0.264 0.000 0.928 254 V CB 1.651 33.129 31.823 -0.575 0.000 1.004 254 V HN 0.758 nan 8.190 nan 0.000 0.444 255 F N 4.426 124.248 119.950 -0.213 0.000 2.532 255 F HA 0.545 5.073 4.527 0.003 0.000 0.365 255 F C 0.138 175.933 175.800 -0.009 0.000 1.112 255 F CA -0.911 57.022 58.000 -0.113 0.000 1.082 255 F CB 1.230 40.176 39.000 -0.090 0.000 1.319 255 F HN 0.645 nan 8.300 nan 0.000 0.457 256 E N 1.775 122.088 120.200 0.188 0.000 2.248 256 E HA 0.726 5.078 4.350 0.003 0.000 0.272 256 E C -1.537 175.069 176.600 0.010 0.000 1.008 256 E CA -0.576 55.933 56.400 0.182 0.000 0.856 256 E CB 2.392 32.278 29.700 0.310 0.000 1.120 256 E HN 0.410 nan 8.360 nan 0.000 0.397 257 V N 2.463 122.278 119.914 -0.165 0.000 3.048 257 V HA 0.820 4.942 4.120 0.003 0.000 0.303 257 V C -0.501 175.141 176.094 -0.753 0.000 1.214 257 V CA 0.466 62.484 62.300 -0.469 0.000 0.984 257 V CB 1.841 33.472 31.823 -0.319 0.000 1.054 257 V HN 0.891 nan 8.190 nan 0.000 0.430 258 G N 3.216 111.301 108.800 -1.192 0.000 2.435 258 G HA2 0.564 4.526 3.960 0.003 0.000 0.296 258 G HA3 0.564 4.526 3.960 0.003 0.000 0.296 258 G C -1.944 172.446 174.900 -0.851 0.000 1.240 258 G CA 0.110 44.568 45.100 -1.071 0.000 0.872 258 G HN 1.076 nan 8.290 nan 0.000 0.480 259 V N 0.622 120.271 119.914 -0.441 0.000 2.656 259 V HA 0.479 4.601 4.120 0.003 0.000 0.307 259 V C -0.244 175.832 176.094 -0.030 0.000 1.051 259 V CA -0.540 61.633 62.300 -0.212 0.000 0.893 259 V CB 1.694 33.442 31.823 -0.125 0.000 0.999 259 V HN 0.598 nan 8.190 nan 0.000 0.426 260 I N 5.661 126.158 120.570 -0.121 0.000 2.363 260 I HA 0.407 4.579 4.170 0.003 0.000 0.292 260 I C 0.285 176.430 176.117 0.046 0.000 1.075 260 I CA 0.189 61.405 61.300 -0.140 0.000 1.333 260 I CB 0.259 38.043 38.000 -0.360 0.000 1.415 260 I HN 0.384 nan 8.210 nan 0.000 0.502 261 R N 5.039 125.594 120.500 0.092 0.000 2.686 261 R HA 0.363 4.705 4.340 0.003 0.000 0.283 261 R C -1.215 175.224 176.300 0.232 0.000 0.978 261 R CA -1.013 55.195 56.100 0.180 0.000 0.897 261 R CB 1.732 32.130 30.300 0.164 0.000 1.192 261 R HN 0.484 nan 8.270 nan 0.000 0.457 262 N N 4.501 123.410 118.700 0.348 0.000 2.609 262 N HA 0.298 5.040 4.740 0.003 0.000 0.234 262 N C -1.838 173.788 175.510 0.194 0.000 1.001 262 N CA -1.759 51.536 53.050 0.408 0.000 0.926 262 N CB 1.085 39.888 38.487 0.527 0.000 1.130 262 N HN 0.309 nan 8.380 nan 0.000 0.510 263 P HA 0.128 nan 4.420 nan 0.000 0.251 263 P C 0.416 177.758 177.300 0.069 0.000 1.251 263 P CA 0.376 63.517 63.100 0.069 0.000 0.763 263 P CB -0.270 31.448 31.700 0.031 0.000 1.067 264 G N 1.061 109.922 108.800 0.101 0.000 2.160 264 G HA2 -0.246 3.716 3.960 0.003 0.000 0.251 264 G HA3 -0.246 3.716 3.960 0.003 0.000 0.251 264 G C 0.341 175.290 174.900 0.082 0.000 1.008 264 G CA 0.219 45.365 45.100 0.078 0.000 0.724 264 G HN 0.510 nan 8.290 nan 0.000 0.514 265 L N -0.798 120.485 121.223 0.100 0.000 2.741 265 L HA 0.527 4.869 4.340 0.003 0.000 0.237 265 L C 1.461 178.386 176.870 0.091 0.000 1.178 265 L CA 1.175 56.057 54.840 0.069 0.000 0.973 265 L CB -1.034 41.043 42.059 0.031 0.000 1.255 265 L HN 1.442 nan 8.230 nan 0.000 0.498 266 G N 0.393 109.297 108.800 0.173 0.000 2.253 266 G HA2 -0.182 3.780 3.960 0.003 0.000 0.251 266 G HA3 -0.182 3.780 3.960 0.003 0.000 0.251 266 G C 0.334 175.406 174.900 0.287 0.000 0.998 266 G CA 0.300 45.533 45.100 0.222 0.000 0.621 266 G HN 1.160 nan 8.290 nan 0.000 0.524 267 A N -0.317 122.529 122.820 0.043 0.000 2.566 267 A HA 0.885 5.207 4.320 0.003 0.000 0.292 267 A C -3.106 173.759 177.584 -1.199 0.000 1.112 267 A CA -1.123 50.555 52.037 -0.599 0.000 0.707 267 A CB 1.487 20.256 19.000 -0.385 0.000 1.302 267 A HN 0.089 nan 8.150 nan 0.000 0.409 268 P HA 0.361 nan 4.420 nan 0.000 0.271 268 P C -0.654 176.244 177.300 -0.670 0.000 1.218 268 P CA -0.049 62.090 63.100 -1.601 0.000 0.780 268 P CB 0.879 31.601 31.700 -1.630 0.000 0.901 269 V N 0.208 119.922 119.914 -0.332 0.000 2.419 269 V HA 0.450 4.572 4.120 0.003 0.000 0.287 269 V C -0.542 175.595 176.094 0.071 0.000 1.017 269 V CA -0.972 61.252 62.300 -0.127 0.000 0.844 269 V CB 0.269 32.039 31.823 -0.089 0.000 1.011 269 V HN 0.159 nan 8.190 nan 0.000 0.429 270 F N 4.019 123.822 119.950 -0.245 0.000 2.629 270 F HA 0.287 4.816 4.527 0.004 0.000 0.377 270 F C 0.849 176.678 175.800 0.047 0.000 1.101 270 F CA 0.539 58.387 58.000 -0.253 0.000 1.301 270 F CB -0.166 38.448 39.000 -0.643 0.000 1.062 270 F HN 0.840 nan 8.300 nan 0.000 0.583 271 H N 5.667 124.915 119.070 0.296 0.000 3.078 271 H HA 0.271 4.829 4.556 0.003 0.000 0.319 271 H C -0.681 174.772 175.328 0.208 0.000 0.995 271 H CA -0.977 55.191 56.048 0.200 0.000 1.417 271 H CB 0.899 30.724 29.762 0.105 0.000 1.598 271 H HN 0.693 nan 8.280 nan 0.000 0.515 272 M N 4.392 124.106 119.600 0.191 0.000 2.245 272 M HA 0.025 4.507 4.480 0.003 0.000 0.344 272 M C 0.101 176.219 176.300 -0.305 0.000 1.170 272 M CA 1.047 56.339 55.300 -0.013 0.000 1.135 272 M CB 0.759 33.427 32.600 0.114 0.000 1.574 272 M HN 0.837 nan 8.290 nan 0.000 0.452 273 T N -0.397 113.964 114.554 -0.321 0.000 3.046 273 T HA 0.329 4.681 4.350 0.003 0.000 0.270 273 T C -0.261 174.370 174.700 -0.115 0.000 0.920 273 T CA -0.499 61.431 62.100 -0.283 0.000 0.874 273 T CB 0.049 68.598 68.868 -0.532 0.000 1.214 273 T HN 0.673 nan 8.240 nan 0.000 0.536 274 N N 0.618 119.268 118.700 -0.083 0.000 2.647 274 N HA 0.512 5.254 4.740 0.003 0.000 0.259 274 N C -1.919 173.657 175.510 0.110 0.000 1.098 274 N CA -0.727 52.320 53.050 -0.005 0.000 0.984 274 N CB 1.974 40.405 38.487 -0.093 0.000 1.683 274 N HN 0.415 nan 8.380 nan 0.000 0.501 275 Y N 1.096 121.366 120.300 -0.049 0.000 2.705 275 Y HA 0.806 5.358 4.550 0.004 0.000 0.332 275 Y C -2.088 173.784 175.900 -0.047 0.000 1.221 275 Y CA -1.159 56.924 58.100 -0.028 0.000 1.059 275 Y CB 1.241 39.698 38.460 -0.004 0.000 1.298 275 Y HN 0.432 nan 8.280 nan 0.000 0.459 276 L N 2.116 123.278 121.223 -0.103 0.000 2.676 276 L HA 0.432 4.774 4.340 0.003 0.000 0.262 276 L C -1.749 174.981 176.870 -0.234 0.000 0.965 276 L CA -0.248 54.417 54.840 -0.291 0.000 0.920 276 L CB 1.625 43.533 42.059 -0.252 0.000 1.260 276 L HN 0.865 nan 8.230 nan 0.000 0.422 277 E N 4.496 124.578 120.200 -0.197 0.000 2.231 277 E HA 0.491 4.843 4.350 0.003 0.000 0.277 277 E C -1.150 175.317 176.600 -0.221 0.000 0.999 277 E CA -0.679 55.612 56.400 -0.180 0.000 0.827 277 E CB 1.704 31.334 29.700 -0.115 0.000 1.101 277 E HN 0.516 nan 8.360 nan 0.000 0.393 278 Q N 1.085 120.786 119.800 -0.165 0.000 2.320 278 Q HA 0.439 4.781 4.340 0.003 0.000 0.272 278 Q C -3.037 173.013 176.000 0.083 0.000 1.023 278 Q CA -2.296 53.456 55.803 -0.085 0.000 0.855 278 Q CB 1.844 30.462 28.738 -0.201 0.000 1.367 278 Q HN 0.133 nan 8.270 nan 0.000 0.406 279 P HA 0.217 nan 4.420 nan 0.000 0.271 279 P C -1.167 176.148 177.300 0.024 0.000 1.244 279 P CA -0.431 62.784 63.100 0.192 0.000 0.793 279 P CB 0.804 32.602 31.700 0.162 0.000 0.984 280 V N 0.563 120.449 119.914 -0.048 0.000 2.809 280 V HA 0.139 4.261 4.120 0.003 0.000 0.290 280 V C 0.224 176.278 176.094 -0.066 0.000 1.305 280 V CA -0.254 62.021 62.300 -0.041 0.000 0.939 280 V CB 1.774 33.581 31.823 -0.026 0.000 1.081 280 V HN 0.593 nan 8.190 nan 0.000 0.439 281 S N 3.876 119.549 115.700 -0.046 0.000 2.840 281 S HA 0.317 4.789 4.470 0.003 0.000 0.235 281 S C 0.173 174.749 174.600 -0.039 0.000 0.968 281 S CA 0.350 58.521 58.200 -0.048 0.000 1.026 281 S CB -0.891 62.288 63.200 -0.034 0.000 0.788 281 S HN 1.412 nan 8.310 nan 0.000 0.487 282 N N -0.675 118.003 118.700 -0.037 0.000 3.411 282 N HA 0.230 4.972 4.740 0.003 0.000 0.312 282 N C -2.644 172.856 175.510 -0.017 0.000 1.454 282 N CA -0.503 52.532 53.050 -0.024 0.000 0.863 282 N CB -0.015 38.460 38.487 -0.020 0.000 1.747 282 N HN 0.010 nan 8.380 nan 0.000 0.474 283 D N -0.549 119.847 120.400 -0.006 0.000 2.400 283 D HA 0.358 5.000 4.640 0.003 0.000 0.272 283 D C -0.428 175.869 176.300 -0.004 0.000 1.220 283 D CA -0.403 53.597 54.000 -0.000 0.000 0.897 283 D CB 0.101 40.908 40.800 0.013 0.000 1.134 283 D HN 0.631 nan 8.370 nan 0.000 0.507 284 L N 0.249 121.463 121.223 -0.015 0.000 3.515 284 L HA 0.097 4.439 4.340 0.003 0.000 0.322 284 L C 0.359 177.208 176.870 -0.035 0.000 1.225 284 L CA -0.287 54.541 54.840 -0.021 0.000 1.104 284 L CB 0.625 42.666 42.059 -0.030 0.000 1.506 284 L HN 0.169 nan 8.230 nan 0.000 0.624 285 S N 0.635 116.316 115.700 -0.032 0.000 2.562 285 S HA 0.244 4.716 4.470 0.003 0.000 0.281 285 S C -0.035 174.556 174.600 -0.015 0.000 1.333 285 S CA -0.348 57.831 58.200 -0.035 0.000 1.052 285 S CB 1.293 64.484 63.200 -0.015 0.000 0.884 285 S HN 0.289 nan 8.310 nan 0.000 0.506 286 N N 1.314 120.002 118.700 -0.020 0.000 2.519 286 N HA 0.317 5.059 4.740 0.003 0.000 0.286 286 N C -1.764 173.731 175.510 -0.025 0.000 1.079 286 N CA -0.458 52.589 53.050 -0.004 0.000 0.878 286 N CB 1.277 39.777 38.487 0.022 0.000 1.375 286 N HN 0.683 nan 8.380 nan 0.000 0.514 287 c N 3.430 122.008 118.600 -0.037 0.000 2.435 287 c HA 0.629 5.201 4.570 0.003 0.000 0.333 287 c C 0.333 174.350 174.090 -0.122 0.000 1.202 287 c CA -0.729 55.544 56.329 -0.095 0.000 1.830 287 c CB 0.735 43.167 42.510 -0.130 0.000 2.326 287 c HN 0.630 nan 8.230 nan 0.000 0.507 288 M N 2.624 122.085 119.600 -0.233 0.000 2.268 288 M HA 0.566 5.048 4.480 0.003 0.000 0.344 288 M C -0.751 175.478 176.300 -0.119 0.000 1.106 288 M CA -0.356 54.773 55.300 -0.284 0.000 1.010 288 M CB 1.260 33.368 32.600 -0.820 0.000 1.649 288 M HN 0.324 nan 8.290 nan 0.000 0.443 289 V N 1.928 121.956 119.914 0.191 0.000 2.732 289 V HA 0.952 5.074 4.120 0.003 0.000 0.310 289 V C -0.175 176.205 176.094 0.478 0.000 1.053 289 V CA -0.717 61.737 62.300 0.257 0.000 0.957 289 V CB 1.672 33.532 31.823 0.062 0.000 1.018 289 V HN 0.978 nan 8.190 nan 0.000 0.452 290 A N 3.814 126.788 122.820 0.257 0.000 2.517 290 A HA 0.827 5.149 4.320 0.003 0.000 0.297 290 A C -1.252 176.271 177.584 -0.102 0.000 1.050 290 A CA -0.437 51.559 52.037 -0.068 0.000 0.694 290 A CB 1.283 19.999 19.000 -0.475 0.000 1.277 290 A HN 0.694 nan 8.150 nan 0.000 0.400 291 L N 1.014 122.143 121.223 -0.157 0.000 2.341 291 L HA 0.945 5.287 4.340 0.003 0.000 0.267 291 L C 0.699 177.477 176.870 -0.154 0.000 1.022 291 L CA -0.442 54.312 54.840 -0.143 0.000 0.844 291 L CB 2.030 44.010 42.059 -0.132 0.000 1.436 291 L HN 1.479 nan 8.230 nan 0.000 0.483 292 G N -0.167 108.557 108.800 -0.127 0.000 2.764 292 G HA2 0.006 3.968 3.960 0.003 0.000 0.678 292 G HA3 0.006 3.968 3.960 0.003 0.000 0.678 292 G C -0.425 174.428 174.900 -0.079 0.000 1.341 292 G CA -0.546 44.494 45.100 -0.100 0.000 0.836 292 G HN 0.726 nan 8.290 nan 0.000 0.632 293 E N 0.409 120.578 120.200 -0.052 0.000 2.694 293 E HA -0.208 4.144 4.350 0.003 0.000 0.272 293 E C 1.132 177.711 176.600 -0.035 0.000 1.040 293 E CA 0.716 57.098 56.400 -0.030 0.000 0.809 293 E CB -1.276 28.409 29.700 -0.025 0.000 1.389 293 E HN 1.653 nan 8.360 nan 0.000 0.413 294 L N -2.300 118.887 121.223 -0.060 0.000 4.040 294 L HA -0.284 4.058 4.340 0.003 0.000 0.410 294 L C 0.293 177.087 176.870 -0.128 0.000 1.187 294 L CA 1.911 56.697 54.840 -0.090 0.000 0.956 294 L CB -1.240 40.816 42.059 -0.005 0.000 2.022 294 L HN 0.409 nan 8.230 nan 0.000 0.897 295 K N -0.581 119.745 120.400 -0.124 0.000 2.551 295 K HA 0.757 5.079 4.320 0.003 0.000 0.269 295 K C -1.030 175.497 176.600 -0.122 0.000 0.949 295 K CA -1.238 54.975 56.287 -0.123 0.000 0.849 295 K CB 2.457 34.914 32.500 -0.072 0.000 1.411 295 K HN -0.063 nan 8.250 nan 0.000 0.432 296 L N 1.282 122.436 121.223 -0.115 0.000 2.282 296 L HA 0.725 5.067 4.340 0.003 0.000 0.288 296 L C -1.018 175.840 176.870 -0.020 0.000 1.033 296 L CA -0.220 54.569 54.840 -0.085 0.000 0.807 296 L CB 0.976 42.969 42.059 -0.109 0.000 1.209 296 L HN 0.895 nan 8.230 nan 0.000 0.423 297 A N 4.263 127.102 122.820 0.031 0.000 2.356 297 A HA 1.021 5.343 4.320 0.003 0.000 0.323 297 A C -0.866 176.858 177.584 0.234 0.000 1.119 297 A CA -0.040 52.077 52.037 0.133 0.000 0.790 297 A CB 1.448 20.546 19.000 0.164 0.000 1.273 297 A HN 1.437 nan 8.150 nan 0.000 0.452 298 A N 0.450 123.373 122.820 0.172 0.000 2.572 298 A HA 0.712 5.034 4.320 0.003 0.000 0.295 298 A C -2.014 175.525 177.584 -0.076 0.000 1.072 298 A CA -0.356 51.684 52.037 0.005 0.000 0.691 298 A CB 1.401 20.251 19.000 -0.249 0.000 1.291 298 A HN 1.258 nan 8.150 nan 0.000 0.404 299 L N 1.461 122.509 121.223 -0.292 0.000 2.406 299 L HA 0.618 4.960 4.340 0.003 0.000 0.270 299 L C -0.781 176.047 176.870 -0.071 0.000 0.982 299 L CA -0.249 54.489 54.840 -0.169 0.000 0.843 299 L CB 0.813 42.632 42.059 -0.400 0.000 1.225 299 L HN 0.846 nan 8.230 nan 0.000 0.412 300 c N 2.539 121.127 118.600 -0.019 0.000 2.486 300 c HA 0.848 5.420 4.570 0.003 0.000 0.348 300 c C -0.369 173.591 174.090 -0.216 0.000 1.203 300 c CA -0.724 55.556 56.329 -0.083 0.000 1.911 300 c CB 1.496 44.004 42.510 -0.005 0.000 2.340 300 c HN 0.886 nan 8.230 nan 0.000 0.511 301 H N -1.261 117.604 119.070 -0.341 0.000 3.064 301 H HA 0.519 5.077 4.556 0.003 0.000 0.352 301 H C -0.253 174.958 175.328 -0.195 0.000 1.260 301 H CA 0.319 56.115 56.048 -0.419 0.000 1.160 301 H CB 1.135 30.400 29.762 -0.828 0.000 1.879 301 H HN 0.909 nan 8.280 nan 0.000 0.544 302 G N 2.750 111.100 108.800 -0.749 0.000 2.333 302 G HA2 0.512 4.474 3.960 0.003 0.000 0.290 302 G HA3 0.512 4.474 3.960 0.003 0.000 0.290 302 G C -0.704 173.951 174.900 -0.409 0.000 1.150 302 G CA 0.559 45.392 45.100 -0.445 0.000 0.895 302 G HN 1.063 nan 8.290 nan 0.000 0.444 303 E N 1.359 121.478 120.200 -0.136 0.000 7.529 303 E HA -0.219 4.133 4.350 0.003 0.000 0.329 303 E C -0.840 175.812 176.600 0.087 0.000 1.435 303 E CA 0.753 57.145 56.400 -0.013 0.000 2.539 303 E CB -1.044 28.654 29.700 -0.004 0.000 1.488 303 E HN 0.549 nan 8.360 nan 0.000 0.448 304 D N -1.039 119.411 120.400 0.084 0.000 2.480 304 D HA 0.205 4.847 4.640 0.003 0.000 0.276 304 D C -0.395 175.897 176.300 -0.013 0.000 1.294 304 D CA 0.208 54.254 54.000 0.077 0.000 0.829 304 D CB 0.383 41.241 40.800 0.096 0.000 1.242 304 D HN 0.256 nan 8.370 nan 0.000 0.513 305 S N 1.167 116.821 115.700 -0.077 0.000 2.457 305 S HA 0.396 4.868 4.470 0.003 0.000 0.216 305 S C 0.092 174.553 174.600 -0.232 0.000 1.392 305 S CA -0.564 57.459 58.200 -0.295 0.000 1.102 305 S CB 0.125 63.159 63.200 -0.277 0.000 1.114 305 S HN 0.206 nan 8.310 nan 0.000 0.484 306 I N 2.777 123.206 120.570 -0.236 0.000 2.474 306 I HA 0.153 4.325 4.170 0.003 0.000 0.287 306 I C 0.711 176.737 176.117 -0.152 0.000 1.048 306 I CA 0.129 61.331 61.300 -0.164 0.000 1.383 306 I CB 1.345 39.233 38.000 -0.187 0.000 1.412 306 I HN 0.344 nan 8.210 nan 0.000 0.531 307 T N 7.000 121.504 114.554 -0.082 0.000 2.912 307 T HA 0.621 4.973 4.350 0.003 0.000 0.280 307 T C -0.063 174.617 174.700 -0.034 0.000 0.989 307 T CA -0.443 61.622 62.100 -0.059 0.000 0.995 307 T CB 1.609 70.456 68.868 -0.034 0.000 1.077 307 T HN 0.324 nan 8.240 nan 0.000 0.531 308 I N 2.499 123.052 120.570 -0.028 0.000 2.503 308 I HA 0.301 4.473 4.170 0.003 0.000 0.282 308 I C -2.238 173.879 176.117 0.000 0.000 1.059 308 I CA -1.846 59.443 61.300 -0.019 0.000 1.081 308 I CB 1.914 39.884 38.000 -0.051 0.000 1.210 308 I HN 0.474 nan 8.210 nan 0.000 0.450 309 P HA 0.452 nan 4.420 nan 0.000 0.343 309 P C -1.327 176.075 177.300 0.170 0.000 1.358 309 P CA -0.072 63.072 63.100 0.073 0.000 0.802 309 P CB 0.824 32.561 31.700 0.062 0.000 1.886 317 V N 0.136 120.085 119.914 0.058 0.000 2.881 317 V HA 0.924 5.046 4.120 0.003 0.000 0.316 317 V C -0.024 176.168 176.094 0.164 0.000 1.070 317 V CA -0.292 62.067 62.300 0.098 0.000 0.976 317 V CB 2.226 34.114 31.823 0.108 0.000 1.038 317 V HN 1.100 nan 8.190 nan 0.000 0.446 318 S N 3.164 119.026 115.700 0.269 0.000 2.618 318 S HA 0.785 5.257 4.470 0.003 0.000 0.277 318 S C -1.536 173.497 174.600 0.721 0.000 1.138 318 S CA -0.362 58.085 58.200 0.412 0.000 0.844 318 S CB 1.789 65.188 63.200 0.332 0.000 1.127 318 S HN 0.473 nan 8.310 nan 0.000 0.474 319 F N 1.361 121.495 119.950 0.308 0.000 2.579 319 F HA 0.516 5.045 4.527 0.003 0.000 0.324 319 F C 0.349 176.244 175.800 0.159 0.000 1.058 319 F CA -0.940 57.216 58.000 0.260 0.000 0.944 319 F CB 1.678 40.713 39.000 0.059 0.000 1.245 319 F HN 0.483 nan 8.300 nan 0.000 0.477 320 Q N 1.655 121.457 119.800 0.003 0.000 2.261 320 Q HA 0.503 4.845 4.340 0.003 0.000 0.252 320 Q C -1.479 174.457 176.000 -0.106 0.000 0.915 320 Q CA -0.756 54.811 55.803 -0.393 0.000 0.915 320 Q CB 1.366 29.701 28.738 -0.673 0.000 1.204 320 Q HN 0.566 nan 8.270 nan 0.000 0.421 321 L N 5.062 126.219 121.223 -0.110 0.000 2.366 321 L HA 0.410 4.752 4.340 0.003 0.000 0.266 321 L C -1.448 175.421 176.870 -0.001 0.000 1.010 321 L CA -0.451 54.386 54.840 -0.005 0.000 0.879 321 L CB 1.235 43.314 42.059 0.033 0.000 1.228 321 L HN 0.387 nan 8.230 nan 0.000 0.439 322 V N 4.237 124.193 119.914 0.071 0.000 2.953 322 V HA 0.471 4.593 4.120 0.003 0.000 0.304 322 V C 0.074 176.223 176.094 0.092 0.000 1.073 322 V CA -0.541 61.823 62.300 0.108 0.000 1.064 322 V CB 1.589 33.621 31.823 0.347 0.000 1.047 322 V HN 0.818 nan 8.190 nan 0.000 0.478 323 K N 3.569 124.005 120.400 0.061 0.000 2.762 323 K HA 0.431 4.753 4.320 0.003 0.000 0.272 323 K C -1.990 174.617 176.600 0.011 0.000 1.093 323 K CA -0.462 55.847 56.287 0.037 0.000 1.048 323 K CB 0.794 33.309 32.500 0.025 0.000 1.304 323 K HN 0.600 nan 8.250 nan 0.000 0.511 324 L N 3.666 124.889 121.223 0.001 0.000 2.280 324 L HA 0.497 4.839 4.340 0.003 0.000 0.287 324 L C 0.842 177.670 176.870 -0.069 0.000 1.023 324 L CA -0.998 53.824 54.840 -0.031 0.000 0.819 324 L CB 1.682 43.724 42.059 -0.029 0.000 1.212 324 L HN 0.793 nan 8.230 nan 0.000 0.420 325 G N 1.675 110.440 108.800 -0.058 0.000 2.554 325 G HA2 0.193 4.155 3.960 0.003 0.000 0.238 325 G HA3 0.193 4.155 3.960 0.003 0.000 0.238 325 G C 0.880 175.668 174.900 -0.188 0.000 1.259 325 G CA -0.494 44.561 45.100 -0.075 0.000 0.843 325 G HN 0.449 nan 8.290 nan 0.000 0.582 326 V N 0.750 120.461 119.914 -0.338 0.000 3.078 326 V HA 0.056 4.178 4.120 0.003 0.000 0.265 326 V C 0.020 175.576 176.094 -0.897 0.000 1.122 326 V CA 0.805 62.691 62.300 -0.690 0.000 1.141 326 V CB -0.743 30.558 31.823 -0.871 0.000 0.735 326 V HN 0.550 nan 8.190 nan 0.000 0.498 327 W N -0.435 120.820 121.300 -0.076 0.000 2.839 327 W HA 0.485 5.147 4.660 0.003 0.000 0.334 327 W C -0.086 176.403 176.519 -0.049 0.000 1.064 327 W CA -1.058 56.252 57.345 -0.059 0.000 1.236 327 W CB 0.823 30.256 29.460 -0.045 0.000 1.405 327 W HN -0.332 nan 8.180 nan 0.000 0.478 328 K N 2.484 122.985 120.400 0.168 0.000 2.489 328 K HA 0.317 4.639 4.320 0.003 0.000 0.278 328 K C 0.130 176.776 176.600 0.076 0.000 1.000 328 K CA 0.762 57.094 56.287 0.076 0.000 1.012 328 K CB 0.388 32.916 32.500 0.047 0.000 0.903 328 K HN 0.615 nan 8.250 nan 0.000 0.485 329 S N 2.340 118.064 115.700 0.039 0.000 2.578 329 S HA 0.252 4.724 4.470 0.003 0.000 0.272 329 S C -2.676 171.930 174.600 0.009 0.000 1.145 329 S CA -1.219 56.998 58.200 0.028 0.000 0.835 329 S CB 1.541 64.766 63.200 0.041 0.000 1.104 329 S HN 0.381 nan 8.310 nan 0.000 0.458 330 P HA 0.114 nan 4.420 nan 0.000 0.234 330 P C 1.252 178.550 177.300 -0.003 0.000 1.162 330 P CA 1.185 64.282 63.100 -0.004 0.000 0.759 330 P CB -0.283 31.415 31.700 -0.003 0.000 0.813 331 A N -0.644 122.179 122.820 0.003 0.000 1.929 331 A HA -0.073 4.249 4.320 0.003 0.000 0.216 331 A C 0.913 178.496 177.584 -0.002 0.000 1.176 331 A CA 0.748 52.787 52.037 0.004 0.000 0.628 331 A CB -0.852 18.156 19.000 0.013 0.000 0.816 331 A HN 0.120 nan 8.150 nan 0.000 0.444 332 D N 0.347 120.743 120.400 -0.006 0.000 2.449 332 D HA 0.398 5.040 4.640 0.003 0.000 0.236 332 D C 0.125 176.412 176.300 -0.022 0.000 1.149 332 D CA 0.889 54.879 54.000 -0.016 0.000 0.878 332 D CB 0.638 41.422 40.800 -0.027 0.000 1.198 332 D HN 0.452 nan 8.370 nan 0.000 0.446 333 M N -0.661 118.924 119.600 -0.024 0.000 2.895 333 M HA 0.381 4.863 4.480 0.003 0.000 0.271 333 M C -1.743 174.532 176.300 -0.041 0.000 1.174 333 M CA -0.947 54.333 55.300 -0.032 0.000 0.816 333 M CB 1.921 34.510 32.600 -0.020 0.000 1.647 333 M HN 0.242 nan 8.290 nan 0.000 0.506 334 Q N 1.010 120.772 119.800 -0.065 0.000 2.590 334 Q HA 0.914 5.256 4.340 0.003 0.000 0.295 334 Q C -1.746 174.181 176.000 -0.121 0.000 0.973 334 Q CA -0.303 55.443 55.803 -0.095 0.000 0.768 334 Q CB 1.973 30.627 28.738 -0.139 0.000 1.479 334 Q HN 1.527 nan 8.270 nan 0.000 0.419 335 S N -0.310 115.280 115.700 -0.184 0.000 2.678 335 S HA 0.462 4.934 4.470 0.003 0.000 0.290 335 S C -2.082 172.404 174.600 -0.190 0.000 1.047 335 S CA -0.676 57.438 58.200 -0.143 0.000 0.851 335 S CB 0.311 63.501 63.200 -0.018 0.000 1.058 335 S HN 0.540 nan 8.310 nan 0.000 0.451 336 W N 3.071 124.394 121.300 0.039 0.000 2.266 336 W HA 0.544 5.206 4.660 0.003 0.000 0.317 336 W C -0.109 176.446 176.519 0.059 0.000 1.310 336 W CA -0.296 57.083 57.345 0.056 0.000 1.207 336 W CB 0.956 30.442 29.460 0.043 0.000 1.199 336 W HN 0.485 nan 8.180 nan 0.000 0.544 337 V N 4.374 124.471 119.914 0.304 0.000 2.709 337 V HA 0.458 4.580 4.120 0.003 0.000 0.308 337 V C -2.162 174.043 176.094 0.186 0.000 1.062 337 V CA -2.726 59.685 62.300 0.185 0.000 0.901 337 V CB 1.730 33.616 31.823 0.104 0.000 1.003 337 V HN 0.294 nan 8.190 nan 0.000 0.425 338 P HA 0.502 nan 4.420 nan 0.000 0.293 338 P C -1.056 176.245 177.300 0.003 0.000 1.304 338 P CA -0.612 62.538 63.100 0.083 0.000 0.767 338 P CB 0.818 32.553 31.700 0.058 0.000 1.247 339 L N -0.076 121.132 121.223 -0.025 0.000 2.353 339 L HA 0.294 4.636 4.340 0.003 0.000 0.270 339 L C 0.357 177.181 176.870 -0.076 0.000 1.003 339 L CA -0.458 54.321 54.840 -0.103 0.000 0.862 339 L CB 1.171 43.135 42.059 -0.159 0.000 1.221 339 L HN 0.253 nan 8.230 nan 0.000 0.430 340 S N 2.314 117.967 115.700 -0.078 0.000 2.555 340 S HA 0.208 4.680 4.470 0.003 0.000 0.293 340 S C 0.003 174.550 174.600 -0.088 0.000 1.248 340 S CA -0.120 58.041 58.200 -0.064 0.000 1.096 340 S CB -0.281 62.880 63.200 -0.066 0.000 0.881 340 S HN 0.599 nan 8.310 nan 0.000 0.498 341 T N 3.252 117.758 114.554 -0.079 0.000 3.031 341 T HA 0.573 4.925 4.350 0.003 0.000 0.305 341 T C -1.216 173.382 174.700 -0.170 0.000 0.985 341 T CA -0.968 61.054 62.100 -0.131 0.000 1.008 341 T CB 1.554 70.328 68.868 -0.156 0.000 1.005 341 T HN 0.466 nan 8.240 nan 0.000 0.444 342 D N 0.749 121.055 120.400 -0.156 0.000 2.636 342 D HA 0.617 5.259 4.640 0.003 0.000 0.275 342 D C -1.040 175.170 176.300 -0.150 0.000 1.130 342 D CA -0.180 53.711 54.000 -0.182 0.000 1.031 342 D CB 1.339 42.069 40.800 -0.116 0.000 1.451 342 D HN 0.593 nan 8.370 nan 0.000 0.505 343 D N -0.557 119.766 120.400 -0.129 0.000 2.845 343 D HA -0.080 4.562 4.640 0.003 0.000 0.247 343 D C -2.216 173.998 176.300 -0.143 0.000 1.062 343 D CA -0.085 53.845 54.000 -0.117 0.000 0.774 343 D CB -0.948 39.772 40.800 -0.134 0.000 1.064 343 D HN 0.197 nan 8.370 nan 0.000 0.433 344 P HA -0.062 nan 4.420 nan 0.000 0.261 344 P C 1.082 178.304 177.300 -0.129 0.000 1.288 344 P CA 0.460 63.429 63.100 -0.218 0.000 0.751 344 P CB 0.236 31.819 31.700 -0.195 0.000 1.103 345 V N -1.810 118.049 119.914 -0.092 0.000 2.788 345 V HA 0.036 4.158 4.120 0.003 0.000 0.241 345 V C 1.415 177.476 176.094 -0.055 0.000 1.083 345 V CA 0.005 62.277 62.300 -0.046 0.000 1.103 345 V CB -0.603 31.210 31.823 -0.015 0.000 0.800 345 V HN 0.009 nan 8.190 nan 0.000 0.476 346 I N 2.503 123.021 120.570 -0.087 0.000 2.919 346 I HA -0.132 4.040 4.170 0.003 0.000 0.299 346 I C 1.250 177.325 176.117 -0.070 0.000 1.221 346 I CA 0.769 62.016 61.300 -0.088 0.000 1.424 346 I CB 0.250 38.178 38.000 -0.120 0.000 1.358 346 I HN 0.307 nan 8.210 nan 0.000 0.551 347 D N 6.136 126.515 120.400 -0.036 0.000 2.943 347 D HA 0.172 4.814 4.640 0.003 0.000 0.282 347 D C 0.303 176.587 176.300 -0.027 0.000 1.148 347 D CA 0.869 54.856 54.000 -0.023 0.000 1.006 347 D CB 0.660 41.464 40.800 0.006 0.000 1.168 347 D HN 0.447 nan 8.370 nan 0.000 0.450 348 R N -0.353 120.145 120.500 -0.003 0.000 2.771 348 R HA 0.593 4.935 4.340 0.003 0.000 0.274 348 R C -1.187 175.101 176.300 -0.020 0.000 0.987 348 R CA -0.876 55.192 56.100 -0.054 0.000 0.908 348 R CB 1.849 32.085 30.300 -0.107 0.000 1.213 348 R HN -0.059 nan 8.270 nan 0.000 0.468 349 L N 1.245 122.404 121.223 -0.107 0.000 2.334 349 L HA 0.479 4.821 4.340 0.003 0.000 0.270 349 L C -0.951 175.842 176.870 -0.128 0.000 1.018 349 L CA -0.497 54.330 54.840 -0.022 0.000 0.811 349 L CB 0.605 42.646 42.059 -0.031 0.000 1.271 349 L HN 0.459 nan 8.230 nan 0.000 0.443 350 Y N 2.054 122.383 120.300 0.049 0.000 2.402 350 Y HA 0.533 5.085 4.550 0.003 0.000 0.325 350 Y C -0.522 175.517 175.900 0.231 0.000 1.009 350 Y CA -0.555 57.612 58.100 0.111 0.000 1.278 350 Y CB 1.062 39.574 38.460 0.087 0.000 1.105 350 Y HN 0.307 nan 8.280 nan 0.000 0.476 351 L N 3.230 124.645 121.223 0.319 0.000 2.375 351 L HA 0.665 5.007 4.340 0.003 0.000 0.271 351 L C 0.491 177.596 176.870 0.390 0.000 1.107 351 L CA -0.111 55.016 54.840 0.478 0.000 0.806 351 L CB 1.209 43.439 42.059 0.285 0.000 1.146 351 L HN 0.731 nan 8.230 nan 0.000 0.447 352 S N -0.152 115.688 115.700 0.234 0.000 4.261 352 S HA 0.215 4.687 4.470 0.003 0.000 0.232 352 S C -0.327 173.975 174.600 -0.497 0.000 1.122 352 S CA -0.576 57.550 58.200 -0.122 0.000 1.487 352 S CB 0.939 64.108 63.200 -0.051 0.000 1.550 352 S HN 0.414 nan 8.310 nan 0.000 0.699 353 S N 1.903 117.312 115.700 -0.485 0.000 2.411 353 S HA 0.473 4.945 4.470 0.003 0.000 0.294 353 S C -1.413 172.927 174.600 -0.434 0.000 1.115 353 S CA -0.488 57.503 58.200 -0.349 0.000 1.071 353 S CB -0.694 62.443 63.200 -0.106 0.000 0.967 353 S HN 0.547 nan 8.310 nan 0.000 0.488 354 H N 4.824 123.962 119.070 0.112 0.000 2.800 354 H HA 0.381 4.939 4.556 0.003 0.000 0.322 354 H C -0.111 175.370 175.328 0.255 0.000 0.979 354 H CA -0.625 55.530 56.048 0.179 0.000 1.277 354 H CB 0.855 30.717 29.762 0.168 0.000 1.484 354 H HN 0.538 nan 8.280 nan 0.000 0.512 355 R N 1.155 121.854 120.500 0.332 0.000 2.549 355 R HA 0.711 5.053 4.340 0.003 0.000 0.267 355 R C 0.421 176.821 176.300 0.167 0.000 1.045 355 R CA -0.830 55.416 56.100 0.242 0.000 1.115 355 R CB 1.420 31.754 30.300 0.056 0.000 1.121 355 R HN 0.694 nan 8.270 nan 0.000 0.543 356 G N -0.429 108.286 108.800 -0.142 0.000 2.663 356 G HA2 0.514 4.476 3.960 0.003 0.000 0.299 356 G HA3 0.514 4.476 3.960 0.003 0.000 0.299 356 G C -1.465 173.064 174.900 -0.619 0.000 1.372 356 G CA -0.487 44.237 45.100 -0.626 0.000 0.781 356 G HN 0.523 nan 8.290 nan 0.000 0.491 357 V N -2.164 117.346 119.914 -0.674 0.000 2.925 357 V HA 0.820 4.942 4.120 0.003 0.000 0.311 357 V C -0.927 174.920 176.094 -0.412 0.000 1.104 357 V CA -1.104 60.907 62.300 -0.480 0.000 0.954 357 V CB 1.710 33.264 31.823 -0.449 0.000 1.022 357 V HN 0.732 nan 8.190 nan 0.000 0.427 358 I N 4.029 124.430 120.570 -0.281 0.000 2.339 358 I HA 0.870 5.042 4.170 0.003 0.000 0.290 358 I C 0.273 176.331 176.117 -0.098 0.000 0.994 358 I CA -0.306 60.878 61.300 -0.192 0.000 1.191 358 I CB 1.471 39.379 38.000 -0.153 0.000 1.343 358 I HN 1.109 nan 8.210 nan 0.000 0.458 359 A N 4.212 127.004 122.820 -0.047 0.000 2.577 359 A HA 0.510 4.832 4.320 0.003 0.000 0.297 359 A C -0.628 176.971 177.584 0.025 0.000 1.060 359 A CA -0.528 51.516 52.037 0.012 0.000 0.697 359 A CB 1.095 20.138 19.000 0.071 0.000 1.281 359 A HN 0.752 nan 8.150 nan 0.000 0.402 360 D N 0.921 121.335 120.400 0.024 0.000 2.835 360 D HA -0.180 4.462 4.640 0.003 0.000 0.230 360 D C 0.396 176.696 176.300 -0.001 0.000 1.130 360 D CA 1.836 55.848 54.000 0.020 0.000 0.738 360 D CB -0.950 39.874 40.800 0.039 0.000 1.090 360 D HN 1.087 nan 8.370 nan 0.000 0.433 361 N N -0.300 118.393 118.700 -0.010 0.000 2.741 361 N HA -0.255 4.487 4.740 0.003 0.000 0.250 361 N C -0.500 174.992 175.510 -0.030 0.000 1.115 361 N CA 1.761 54.801 53.050 -0.017 0.000 0.724 361 N CB -0.507 37.975 38.487 -0.008 0.000 1.090 361 N HN 0.754 nan 8.380 nan 0.000 0.558 362 Q N -0.694 119.076 119.800 -0.049 0.000 2.359 362 Q HA 0.741 5.083 4.340 0.003 0.000 0.274 362 Q C -1.487 174.434 176.000 -0.132 0.000 1.074 362 Q CA -0.483 55.276 55.803 -0.074 0.000 0.810 362 Q CB 1.680 30.369 28.738 -0.081 0.000 1.342 362 Q HN 0.285 nan 8.270 nan 0.000 0.427 363 A N 3.356 126.075 122.820 -0.169 0.000 2.317 363 A HA 0.717 5.039 4.320 0.003 0.000 0.327 363 A C -1.129 176.193 177.584 -0.436 0.000 1.178 363 A CA -0.520 51.275 52.037 -0.403 0.000 0.817 363 A CB 1.007 19.737 19.000 -0.449 0.000 1.189 363 A HN 0.665 nan 8.150 nan 0.000 0.489 364 K N 1.441 121.467 120.400 -0.623 0.000 2.422 364 K HA 0.512 4.834 4.320 0.003 0.000 0.251 364 K C -1.765 174.528 176.600 -0.512 0.000 0.933 364 K CA -0.447 55.622 56.287 -0.364 0.000 0.798 364 K CB 2.091 34.490 32.500 -0.168 0.000 1.238 364 K HN 0.765 nan 8.250 nan 0.000 0.428 365 W N 0.563 121.850 121.300 -0.022 0.000 3.138 365 W HA 0.488 5.150 4.660 0.003 0.000 0.331 365 W C -0.977 175.550 176.519 0.013 0.000 1.166 365 W CA -0.789 56.552 57.345 -0.006 0.000 1.212 365 W CB 2.174 31.615 29.460 -0.032 0.000 1.399 365 W HN 0.614 nan 8.180 nan 0.000 0.514 366 A N 2.473 125.461 122.820 0.280 0.000 2.330 366 A HA 0.857 5.179 4.320 0.003 0.000 0.327 366 A C -0.817 176.825 177.584 0.096 0.000 1.155 366 A CA -0.560 51.613 52.037 0.226 0.000 0.803 366 A CB 1.511 20.697 19.000 0.310 0.000 1.208 366 A HN 0.844 nan 8.150 nan 0.000 0.477 367 V N -0.517 119.411 119.914 0.024 0.000 2.969 367 V HA 0.689 4.811 4.120 0.003 0.000 0.304 367 V C -3.303 172.799 176.094 0.013 0.000 1.192 367 V CA -2.410 59.817 62.300 -0.122 0.000 0.962 367 V CB 1.745 33.331 31.823 -0.394 0.000 1.045 367 V HN 0.620 nan 8.190 nan 0.000 0.428 368 P HA 0.333 nan 4.420 nan 0.000 0.264 368 P C -0.366 177.009 177.300 0.124 0.000 1.179 368 P CA 0.741 63.903 63.100 0.103 0.000 0.763 368 P CB 0.349 32.235 31.700 0.309 0.000 0.806 369 T N 0.489 115.089 114.554 0.077 0.000 3.041 369 T HA 0.412 4.763 4.350 0.003 0.000 0.321 369 T C -0.358 174.373 174.700 0.053 0.000 1.184 369 T CA -0.654 61.490 62.100 0.073 0.000 1.050 369 T CB 1.256 70.122 68.868 -0.004 0.000 1.159 369 T HN 0.452 nan 8.240 nan 0.000 0.469 370 T N 1.788 116.397 114.554 0.091 0.000 2.847 370 T HA 0.790 5.142 4.350 0.003 0.000 0.279 370 T C -0.182 174.539 174.700 0.034 0.000 0.984 370 T CA -0.619 61.520 62.100 0.066 0.000 0.988 370 T CB 0.773 69.694 68.868 0.088 0.000 1.040 370 T HN 0.609 nan 8.240 nan 0.000 0.528 371 R N -0.213 120.327 120.500 0.066 0.000 2.739 371 R HA 0.417 4.759 4.340 0.003 0.000 0.271 371 R C 0.776 177.129 176.300 0.088 0.000 1.010 371 R CA -0.461 55.676 56.100 0.062 0.000 0.897 371 R CB 1.495 31.839 30.300 0.073 0.000 1.236 371 R HN 0.868 nan 8.270 nan 0.000 0.466 372 T N -3.115 111.476 114.554 0.062 0.000 3.194 372 T HA -0.024 4.328 4.350 0.003 0.000 0.251 372 T C 0.419 175.158 174.700 0.066 0.000 1.132 372 T CA 0.431 62.561 62.100 0.049 0.000 1.028 372 T CB -0.322 68.561 68.868 0.026 0.000 0.976 372 T HN 0.660 nan 8.240 nan 0.000 0.535 373 D N 0.731 121.204 120.400 0.121 0.000 2.720 373 D HA 0.057 4.699 4.640 0.003 0.000 0.285 373 D C 0.658 177.051 176.300 0.156 0.000 1.359 373 D CA -0.451 53.624 54.000 0.126 0.000 0.818 373 D CB -0.077 40.809 40.800 0.142 0.000 1.108 373 D HN 0.362 nan 8.370 nan 0.000 0.474 374 D N 0.501 120.987 120.400 0.144 0.000 2.234 374 D HA -0.126 4.516 4.640 0.003 0.000 0.205 374 D C 1.444 177.677 176.300 -0.112 0.000 0.962 374 D CA 0.673 54.713 54.000 0.067 0.000 0.855 374 D CB 0.250 41.134 40.800 0.140 0.000 0.951 374 D HN -0.050 nan 8.370 nan 0.000 0.500 375 K N 0.447 120.805 120.400 -0.070 0.000 2.044 375 K HA 0.212 4.534 4.320 0.003 0.000 0.204 375 K C 2.308 178.866 176.600 -0.071 0.000 1.045 375 K CA 0.334 56.572 56.287 -0.083 0.000 0.951 375 K CB -0.851 31.616 32.500 -0.056 0.000 0.738 375 K HN 0.103 nan 8.250 nan 0.000 0.443 376 L N 0.516 121.715 121.223 -0.041 0.000 1.997 376 L HA -0.255 4.087 4.340 0.003 0.000 0.216 376 L C 2.386 179.221 176.870 -0.058 0.000 1.074 376 L CA 1.725 56.548 54.840 -0.028 0.000 0.763 376 L CB -0.235 41.825 42.059 0.001 0.000 0.890 376 L HN 0.147 nan 8.230 nan 0.000 0.434 377 R N -1.555 118.880 120.500 -0.109 0.000 2.275 377 R HA 0.071 4.413 4.340 0.003 0.000 0.199 377 R C 1.190 177.326 176.300 -0.274 0.000 0.989 377 R CA 0.620 56.615 56.100 -0.174 0.000 1.016 377 R CB 0.319 30.505 30.300 -0.191 0.000 0.918 377 R HN 0.345 nan 8.270 nan 0.000 0.473 378 M N -1.902 117.532 119.600 -0.275 0.000 2.151 378 M HA 0.045 4.527 4.480 0.003 0.000 0.382 378 M C 1.186 177.446 176.300 -0.067 0.000 0.861 378 M CA 0.204 55.362 55.300 -0.236 0.000 1.088 378 M CB 0.627 32.966 32.600 -0.435 0.000 2.060 378 M HN 0.027 nan 8.290 nan 0.000 0.695 379 E N 1.009 121.173 120.200 -0.059 0.000 2.118 379 E HA -0.163 4.189 4.350 0.003 0.000 0.195 379 E C 1.281 177.941 176.600 0.100 0.000 0.992 379 E CA 2.211 58.619 56.400 0.014 0.000 0.804 379 E CB 0.368 30.061 29.700 -0.012 0.000 0.741 379 E HN 0.442 nan 8.360 nan 0.000 0.458 380 T N 0.125 114.708 114.554 0.048 0.000 2.701 380 T HA -0.205 4.147 4.350 0.003 0.000 0.263 380 T C 2.094 176.830 174.700 0.060 0.000 1.040 380 T CA 1.127 63.255 62.100 0.046 0.000 1.147 380 T CB -0.914 67.964 68.868 0.017 0.000 0.865 380 T HN 0.338 nan 8.240 nan 0.000 0.426 381 c N 0.869 119.500 118.600 0.053 0.000 2.409 381 c HA -0.033 4.539 4.570 0.003 0.000 0.284 381 c C 2.165 176.316 174.090 0.103 0.000 1.354 381 c CA 0.071 56.434 56.329 0.056 0.000 1.787 381 c CB -1.867 40.672 42.510 0.047 0.000 1.900 381 c HN 0.464 nan 8.230 nan 0.000 0.520 382 F N 2.080 122.020 119.950 -0.016 0.000 1.990 382 F HA -0.067 4.462 4.527 0.003 0.000 0.293 382 F C 2.510 178.306 175.800 -0.007 0.000 1.216 382 F CA 2.270 60.269 58.000 -0.002 0.000 1.155 382 F CB -1.144 37.854 39.000 -0.004 0.000 0.979 382 F HN 0.315 nan 8.300 nan 0.000 0.487 383 Q N -0.214 119.517 119.800 -0.116 0.000 2.217 383 Q HA -0.274 4.067 4.340 0.003 0.000 0.209 383 Q C 1.827 177.719 176.000 -0.179 0.000 0.988 383 Q CA 1.831 57.493 55.803 -0.236 0.000 0.878 383 Q CB -0.766 27.987 28.738 0.025 0.000 0.909 383 Q HN 0.502 nan 8.270 nan 0.000 0.424 384 Q N -0.167 119.576 119.800 -0.095 0.000 2.436 384 Q HA 0.066 4.408 4.340 0.003 0.000 0.209 384 Q C 1.610 177.548 176.000 -0.103 0.000 0.965 384 Q CA 1.224 56.981 55.803 -0.077 0.000 0.910 384 Q CB 0.111 28.826 28.738 -0.038 0.000 0.980 384 Q HN 0.578 nan 8.270 nan 0.000 0.491 385 A N -1.575 121.155 122.820 -0.149 0.000 2.169 385 A HA -0.011 4.311 4.320 0.003 0.000 0.210 385 A C 2.130 179.588 177.584 -0.211 0.000 1.168 385 A CA 0.193 52.141 52.037 -0.149 0.000 0.813 385 A CB -0.139 18.792 19.000 -0.116 0.000 0.861 385 A HN 0.375 nan 8.150 nan 0.000 0.481 386 c N -0.694 117.730 118.600 -0.294 0.000 2.551 386 c HA 0.166 4.738 4.570 0.003 0.000 0.277 386 c C 2.395 176.370 174.090 -0.191 0.000 1.349 386 c CA 0.474 56.624 56.329 -0.297 0.000 1.750 386 c CB -0.615 41.639 42.510 -0.427 0.000 2.058 386 c HN 0.547 nan 8.230 nan 0.000 0.518 387 K N 0.794 121.103 120.400 -0.152 0.000 2.365 387 K HA 0.036 4.358 4.320 0.003 0.000 0.199 387 K C 1.320 177.866 176.600 -0.090 0.000 1.045 387 K CA 0.525 56.753 56.287 -0.099 0.000 0.962 387 K CB -0.188 32.268 32.500 -0.074 0.000 0.759 387 K HN 0.552 nan 8.250 nan 0.000 0.469 388 G N 1.277 110.012 108.800 -0.107 0.000 2.647 388 G HA2 -0.065 3.897 3.960 0.003 0.000 0.271 388 G HA3 -0.065 3.897 3.960 0.003 0.000 0.271 388 G C -0.401 174.443 174.900 -0.093 0.000 1.300 388 G CA -0.323 44.723 45.100 -0.090 0.000 0.997 388 G HN 0.046 nan 8.290 nan 0.000 0.533 389 K N -0.257 120.101 120.400 -0.071 0.000 2.518 389 K HA 0.447 4.769 4.320 0.003 0.000 0.244 389 K C 0.172 176.736 176.600 -0.060 0.000 1.232 389 K CA 0.123 56.376 56.287 -0.055 0.000 1.189 389 K CB -0.061 32.422 32.500 -0.030 0.000 1.737 389 K HN 0.349 nan 8.250 nan 0.000 0.333 390 I N -0.331 120.172 120.570 -0.112 0.000 3.679 390 I HA -0.149 4.023 4.170 0.003 0.000 0.370 390 I C 0.305 176.314 176.117 -0.180 0.000 1.123 390 I CA 0.271 61.498 61.300 -0.121 0.000 1.034 390 I CB -0.011 37.916 38.000 -0.121 0.000 2.718 390 I HN 0.372 nan 8.210 nan 0.000 0.830 391 Q N 0.071 119.769 119.800 -0.170 0.000 2.562 391 Q HA -0.442 3.900 4.340 0.003 0.000 0.242 391 Q C 1.728 177.659 176.000 -0.116 0.000 2.378 391 Q CA 3.684 59.406 55.803 -0.134 0.000 0.912 391 Q CB -1.743 26.944 28.738 -0.084 0.000 0.762 391 Q HN 0.687 nan 8.270 nan 0.000 0.582 392 T N 0.043 114.551 114.554 -0.076 0.000 2.505 392 T HA -0.224 4.128 4.350 0.003 0.000 0.259 392 T C 1.590 176.269 174.700 -0.036 0.000 1.158 392 T CA 2.279 64.357 62.100 -0.037 0.000 1.190 392 T CB -0.194 68.671 68.868 -0.004 0.000 0.864 392 T HN 0.254 nan 8.240 nan 0.000 0.413 393 L N 1.682 122.880 121.223 -0.041 0.000 2.265 393 L HA 0.035 4.377 4.340 0.003 0.000 0.215 393 L C 2.972 179.830 176.870 -0.020 0.000 1.117 393 L CA 1.394 56.242 54.840 0.014 0.000 0.782 393 L CB -2.147 39.999 42.059 0.144 0.000 0.914 393 L HN 0.764 nan 8.230 nan 0.000 0.441 394 c N -1.848 116.675 118.600 -0.128 0.000 2.578 394 c HA 0.339 4.910 4.570 0.003 0.000 0.285 394 c C 1.138 175.207 174.090 -0.035 0.000 1.297 394 c CA -0.414 55.851 56.329 -0.108 0.000 1.690 394 c CB -0.932 41.414 42.510 -0.274 0.000 1.773 394 c HN 0.392 nan 8.230 nan 0.000 0.594 395 E N 1.415 121.614 120.200 -0.002 0.000 3.640 395 E HA 0.237 4.589 4.350 0.003 0.000 0.157 395 E C -0.955 175.669 176.600 0.039 0.000 0.974 395 E CA 0.131 56.550 56.400 0.033 0.000 1.465 395 E CB -0.657 29.050 29.700 0.011 0.000 1.098 395 E HN 0.661 nan 8.360 nan 0.000 0.414 396 N N 1.406 120.138 118.700 0.053 0.000 3.112 396 N HA 0.155 4.897 4.740 0.003 0.000 0.231 396 N C -2.671 172.888 175.510 0.081 0.000 1.385 396 N CA -1.077 52.009 53.050 0.061 0.000 0.790 396 N CB 1.296 39.810 38.487 0.045 0.000 1.563 396 N HN -0.072 nan 8.380 nan 0.000 0.613 397 P HA -0.112 nan 4.420 nan 0.000 0.275 397 P C 0.143 177.529 177.300 0.143 0.000 1.212 397 P CA 0.652 63.830 63.100 0.131 0.000 0.793 397 P CB 0.669 32.431 31.700 0.104 0.000 0.820 398 E N -1.665 118.654 120.200 0.198 0.000 2.534 398 E HA 0.071 4.423 4.350 0.003 0.000 0.179 398 E C -1.074 175.714 176.600 0.314 0.000 0.916 398 E CA -0.012 56.511 56.400 0.206 0.000 1.354 398 E CB 0.190 29.998 29.700 0.181 0.000 1.321 398 E HN 0.428 nan 8.360 nan 0.000 0.663 399 W N 0.912 122.261 121.300 0.081 0.000 2.957 399 W HA 0.597 5.259 4.660 0.003 0.000 0.336 399 W C 0.767 177.309 176.519 0.038 0.000 1.087 399 W CA -0.149 57.238 57.345 0.071 0.000 1.235 399 W CB 1.061 30.572 29.460 0.085 0.000 1.399 399 W HN -0.060 nan 8.180 nan 0.000 0.480 400 A N 6.424 129.108 122.820 -0.226 0.000 1.908 400 A HA -0.082 4.240 4.320 0.003 0.000 0.218 400 A C -0.709 176.591 177.584 -0.473 0.000 1.181 400 A CA 2.191 54.080 52.037 -0.247 0.000 0.627 400 A CB -1.650 17.302 19.000 -0.080 0.000 0.818 400 A HN 0.525 nan 8.150 nan 0.000 0.445 401 P HA -0.166 nan 4.420 nan 0.000 0.214 401 P C 1.348 178.324 177.300 -0.541 0.000 1.163 401 P CA 1.058 63.472 63.100 -1.143 0.000 0.889 401 P CB -0.206 30.339 31.700 -1.925 0.000 0.790 402 L N -1.047 119.954 121.223 -0.371 0.000 2.275 402 L HA -0.104 4.238 4.340 0.003 0.000 0.215 402 L C 2.182 179.022 176.870 -0.051 0.000 1.119 402 L CA 1.275 56.062 54.840 -0.088 0.000 0.790 402 L CB -0.736 41.410 42.059 0.146 0.000 0.919 402 L HN -0.013 nan 8.230 nan 0.000 0.443 403 K N -0.596 119.760 120.400 -0.073 0.000 2.217 403 K HA -0.118 4.203 4.320 0.003 0.000 0.202 403 K C 0.906 177.487 176.600 -0.032 0.000 1.051 403 K CA 0.714 56.988 56.287 -0.022 0.000 0.952 403 K CB -0.067 32.427 32.500 -0.011 0.000 0.736 403 K HN 0.082 nan 8.250 nan 0.000 0.453 404 D N 1.848 122.208 120.400 -0.067 0.000 2.676 404 D HA -0.014 4.628 4.640 0.003 0.000 0.239 404 D C -0.467 175.792 176.300 -0.068 0.000 1.213 404 D CA -0.116 53.854 54.000 -0.050 0.000 0.835 404 D CB -0.951 39.824 40.800 -0.041 0.000 1.009 404 D HN 0.286 nan 8.370 nan 0.000 0.479 405 N N -0.029 118.632 118.700 -0.066 0.000 2.651 405 N HA -0.302 4.440 4.740 0.003 0.000 0.249 405 N C -0.318 175.090 175.510 -0.171 0.000 1.054 405 N CA 0.559 53.550 53.050 -0.099 0.000 0.765 405 N CB -0.576 37.873 38.487 -0.064 0.000 0.988 405 N HN 0.102 nan 8.380 nan 0.000 0.543 406 R N -0.028 120.372 120.500 -0.167 0.000 2.410 406 R HA 0.462 4.804 4.340 0.003 0.000 0.288 406 R C -0.059 176.113 176.300 -0.213 0.000 1.051 406 R CA -0.856 55.139 56.100 -0.174 0.000 1.021 406 R CB 1.099 31.309 30.300 -0.150 0.000 1.032 406 R HN 0.340 nan 8.270 nan 0.000 0.481 407 I N 4.067 124.531 120.570 -0.176 0.000 2.378 407 I HA 0.348 4.520 4.170 0.003 0.000 0.291 407 I C -2.361 173.813 176.117 0.095 0.000 0.992 407 I CA -2.673 58.578 61.300 -0.083 0.000 1.154 407 I CB 1.711 39.601 38.000 -0.184 0.000 1.315 407 I HN 0.399 nan 8.210 nan 0.000 0.448 408 P HA 0.389 nan 4.420 nan 0.000 0.275 408 P C -1.188 176.251 177.300 0.231 0.000 1.266 408 P CA -0.366 62.811 63.100 0.129 0.000 0.793 408 P CB 0.699 32.489 31.700 0.149 0.000 1.074 409 S N -1.360 114.385 115.700 0.075 0.000 2.851 409 S HA 0.550 5.022 4.470 0.003 0.000 0.313 409 S C -1.423 173.174 174.600 -0.005 0.000 1.163 409 S CA -0.704 57.515 58.200 0.030 0.000 0.850 409 S CB 0.418 63.346 63.200 -0.454 0.000 1.245 409 S HN 0.267 nan 8.310 nan 0.000 0.558 410 Y N 0.770 121.130 120.300 0.099 0.000 2.434 410 Y HA 0.548 5.099 4.550 0.003 0.000 0.341 410 Y C 1.107 177.093 175.900 0.143 0.000 0.965 410 Y CA -0.408 57.802 58.100 0.182 0.000 1.205 410 Y CB 1.063 39.682 38.460 0.264 0.000 1.121 410 Y HN 0.929 nan 8.280 nan 0.000 0.507 411 G N 2.673 111.554 108.800 0.136 0.000 2.355 411 G HA2 0.428 4.390 3.960 0.003 0.000 0.276 411 G HA3 0.428 4.390 3.960 0.003 0.000 0.276 411 G C -0.912 174.023 174.900 0.059 0.000 1.198 411 G CA -0.346 44.766 45.100 0.020 0.000 0.876 411 G HN 0.438 nan 8.290 nan 0.000 0.478 412 V N 4.085 123.980 119.914 -0.032 0.000 2.357 412 V HA 0.251 4.373 4.120 0.003 0.000 0.284 412 V C -0.331 175.722 176.094 -0.068 0.000 1.018 412 V CA -0.708 61.596 62.300 0.007 0.000 0.841 412 V CB 1.262 33.114 31.823 0.048 0.000 0.991 412 V HN 0.528 nan 8.190 nan 0.000 0.437 413 L N 5.457 126.683 121.223 0.004 0.000 2.260 413 L HA 0.512 4.854 4.340 0.003 0.000 0.289 413 L C 0.504 177.400 176.870 0.045 0.000 1.057 413 L CA 0.644 55.477 54.840 -0.012 0.000 0.811 413 L CB 1.467 43.523 42.059 -0.005 0.000 1.184 413 L HN 0.779 nan 8.230 nan 0.000 0.429 414 S N 2.419 118.090 115.700 -0.048 0.000 2.482 414 S HA 0.875 5.347 4.470 0.003 0.000 0.303 414 S C -0.546 174.034 174.600 -0.033 0.000 1.091 414 S CA -0.870 57.293 58.200 -0.062 0.000 1.057 414 S CB 2.219 65.320 63.200 -0.164 0.000 1.031 414 S HN 0.188 nan 8.310 nan 0.000 0.485 415 V N 2.187 122.104 119.914 0.005 0.000 2.569 415 V HA 0.370 4.492 4.120 0.003 0.000 0.301 415 V C -0.840 175.253 176.094 -0.001 0.000 1.044 415 V CA -0.704 61.608 62.300 0.021 0.000 0.874 415 V CB 1.866 33.752 31.823 0.106 0.000 1.002 415 V HN 1.025 nan 8.190 nan 0.000 0.424 416 D N 3.758 124.150 120.400 -0.013 0.000 2.304 416 D HA 0.285 4.927 4.640 0.003 0.000 0.250 416 D C 0.661 176.962 176.300 0.001 0.000 1.107 416 D CA -0.229 53.762 54.000 -0.015 0.000 0.885 416 D CB 1.862 42.650 40.800 -0.020 0.000 1.192 416 D HN 0.443 nan 8.370 nan 0.000 0.436 417 L N 1.990 123.212 121.223 -0.001 0.000 2.477 417 L HA 0.026 4.368 4.340 0.003 0.000 0.220 417 L C 1.388 178.261 176.870 0.006 0.000 1.106 417 L CA 0.041 54.886 54.840 0.008 0.000 0.851 417 L CB 0.011 42.072 42.059 0.003 0.000 0.994 417 L HN 0.257 nan 8.230 nan 0.000 0.462 418 S N 2.240 117.941 115.700 0.002 0.000 2.507 418 S HA 0.113 4.585 4.470 0.003 0.000 0.299 418 S C 0.516 175.119 174.600 0.006 0.000 1.214 418 S CA -0.775 57.426 58.200 0.003 0.000 1.137 418 S CB -0.143 63.057 63.200 0.001 0.000 1.009 418 S HN 0.196 nan 8.310 nan 0.000 0.512 419 L N 5.504 126.731 121.223 0.007 0.000 2.530 419 L HA 0.334 4.676 4.340 0.003 0.000 0.247 419 L C 0.669 177.545 176.870 0.009 0.000 1.416 419 L CA 0.180 55.026 54.840 0.010 0.000 1.202 419 L CB -1.820 40.244 42.059 0.009 0.000 1.415 419 L HN 0.409 nan 8.230 nan 0.000 0.443 420 T N -1.724 112.836 114.554 0.009 0.000 2.564 420 T HA 0.508 4.860 4.350 0.003 0.000 0.265 420 T C 0.748 175.453 174.700 0.008 0.000 0.908 420 T CA 0.148 62.253 62.100 0.008 0.000 1.166 420 T CB 1.376 70.248 68.868 0.005 0.000 1.497 420 T HN 0.805 nan 8.240 nan 0.000 0.484 421 V N -0.503 119.415 119.914 0.006 0.000 2.471 421 V HA -0.209 3.913 4.120 0.003 0.000 0.132 421 V C -0.293 175.805 176.094 0.006 0.000 0.451 421 V CA 1.866 64.168 62.300 0.004 0.000 1.274 421 V CB -2.653 29.170 31.823 0.001 0.000 1.494 421 V HN 1.085 nan 8.190 nan 0.000 1.012 422 E N -1.669 118.537 120.200 0.011 0.000 2.246 422 E HA -0.202 4.150 4.350 0.003 0.000 0.211 422 E C 0.261 176.868 176.600 0.013 0.000 1.278 422 E CA 0.968 57.376 56.400 0.014 0.000 0.694 422 E CB -2.007 27.699 29.700 0.010 0.000 1.166 422 E HN 0.968 nan 8.360 nan 0.000 0.370 423 L N 0.236 121.469 121.223 0.017 0.000 2.693 423 L HA -0.115 4.227 4.340 0.003 0.000 0.292 423 L C 1.179 178.058 176.870 0.015 0.000 1.243 423 L CA 1.582 56.431 54.840 0.016 0.000 0.903 423 L CB 0.080 42.154 42.059 0.026 0.000 1.160 423 L HN 0.222 nan 8.230 nan 0.000 0.496 424 K N 3.575 123.974 120.400 -0.001 0.000 2.480 424 K HA 0.614 4.936 4.320 0.003 0.000 0.258 424 K C -1.027 175.550 176.600 -0.037 0.000 0.990 424 K CA -0.827 55.451 56.287 -0.014 0.000 0.857 424 K CB 2.353 34.839 32.500 -0.023 0.000 1.384 424 K HN 0.387 nan 8.250 nan 0.000 0.446 425 I N 3.123 123.649 120.570 -0.074 0.000 2.330 425 I HA 0.254 4.426 4.170 0.003 0.000 0.286 425 I C -0.813 175.220 176.117 -0.140 0.000 1.025 425 I CA -0.928 60.297 61.300 -0.125 0.000 1.197 425 I CB 1.054 38.905 38.000 -0.248 0.000 1.358 425 I HN 0.264 nan 8.210 nan 0.000 0.467 426 K N 7.021 127.348 120.400 -0.120 0.000 2.172 426 K HA 0.648 4.970 4.320 0.003 0.000 0.276 426 K C -0.521 175.982 176.600 -0.160 0.000 1.013 426 K CA -0.207 56.000 56.287 -0.133 0.000 0.913 426 K CB 1.368 33.795 32.500 -0.122 0.000 1.055 426 K HN 0.469 nan 8.250 nan 0.000 0.461 427 I N 0.830 121.294 120.570 -0.176 0.000 2.525 427 I HA 0.675 4.847 4.170 0.003 0.000 0.301 427 I C -0.412 175.559 176.117 -0.244 0.000 0.992 427 I CA -1.328 59.853 61.300 -0.197 0.000 1.162 427 I CB 2.051 39.939 38.000 -0.187 0.000 1.332 427 I HN 0.584 nan 8.210 nan 0.000 0.458 428 A N 3.624 126.245 122.820 -0.332 0.000 2.393 428 A HA 0.817 5.139 4.320 0.003 0.000 0.306 428 A C -0.465 176.694 177.584 -0.708 0.000 1.050 428 A CA -0.478 51.244 52.037 -0.526 0.000 0.724 428 A CB 1.697 20.306 19.000 -0.652 0.000 1.248 428 A HN 0.810 nan 8.150 nan 0.000 0.424 429 S N 0.738 116.054 115.700 -0.640 0.000 2.599 429 S HA 0.965 5.437 4.470 0.003 0.000 0.287 429 S C -0.245 174.289 174.600 -0.111 0.000 1.105 429 S CA -0.190 57.772 58.200 -0.396 0.000 0.899 429 S CB 1.898 64.961 63.200 -0.227 0.000 1.100 429 S HN 2.278 nan 8.310 nan 0.000 0.482 430 G N 0.536 109.559 108.800 0.373 0.000 2.667 430 G HA2 0.551 4.513 3.960 0.003 0.000 0.294 430 G HA3 0.551 4.513 3.960 0.003 0.000 0.294 430 G C -1.417 173.591 174.900 0.180 0.000 1.467 430 G CA -0.863 44.485 45.100 0.413 0.000 0.852 430 G HN 0.542 nan 8.290 nan 0.000 0.521 431 F N 0.238 120.363 119.950 0.291 0.000 2.375 431 F HA 0.787 5.316 4.527 0.003 0.000 0.313 431 F C 1.306 177.225 175.800 0.198 0.000 1.176 431 F CA 1.046 59.218 58.000 0.286 0.000 1.142 431 F CB 1.858 40.981 39.000 0.206 0.000 1.275 431 F HN 0.846 nan 8.300 nan 0.000 0.544 432 G N -0.499 108.588 108.800 0.479 0.000 2.450 432 G HA2 0.337 4.299 3.960 0.003 0.000 0.273 432 G HA3 0.337 4.299 3.960 0.003 0.000 0.273 432 G C -3.131 171.970 174.900 0.335 0.000 1.221 432 G CA -0.906 44.323 45.100 0.215 0.000 0.900 432 G HN 0.234 nan 8.290 nan 0.000 0.483 433 P HA 0.169 nan 4.420 nan 0.000 0.250 433 P C 0.545 178.105 177.300 0.434 0.000 1.161 433 P CA -0.012 63.276 63.100 0.314 0.000 0.863 433 P CB 0.081 31.917 31.700 0.227 0.000 0.827 434 L N 4.701 126.147 121.223 0.372 0.000 2.720 434 L HA -0.090 4.252 4.340 0.003 0.000 0.289 434 L C 0.205 177.278 176.870 0.338 0.000 1.232 434 L CA 0.635 55.687 54.840 0.354 0.000 0.915 434 L CB -0.057 42.181 42.059 0.298 0.000 1.184 434 L HN 0.276 nan 8.230 nan 0.000 0.491 435 I N 3.362 124.118 120.570 0.309 0.000 2.793 435 I HA 0.386 4.557 4.170 0.003 0.000 0.313 435 I C 0.955 177.283 176.117 0.352 0.000 0.998 435 I CA -0.161 61.295 61.300 0.261 0.000 1.140 435 I CB 1.647 39.702 38.000 0.091 0.000 1.327 435 I HN 0.683 nan 8.210 nan 0.000 0.491 436 T N -2.561 112.184 114.554 0.318 0.000 3.191 436 T HA 0.165 4.517 4.350 0.003 0.000 0.285 436 T C -0.152 174.655 174.700 0.178 0.000 0.887 436 T CA -0.153 62.187 62.100 0.399 0.000 0.881 436 T CB -0.139 68.971 68.868 0.402 0.000 1.217 436 T HN 0.818 nan 8.240 nan 0.000 0.591 437 H N -1.012 117.610 119.070 -0.747 0.000 3.038 437 H HA 0.622 5.180 4.556 0.003 0.000 0.362 437 H C -0.163 174.113 175.328 -1.753 0.000 1.167 437 H CA -0.874 54.404 56.048 -1.283 0.000 1.197 437 H CB 1.296 30.755 29.762 -0.505 0.000 1.840 437 H HN 0.130 nan 8.280 nan 0.000 0.540 438 G N 1.171 108.732 108.800 -2.066 0.000 3.882 438 G HA2 0.160 4.122 3.960 0.003 0.000 0.283 438 G HA3 0.160 4.122 3.960 0.003 0.000 0.283 438 G C 0.308 175.018 174.900 -0.317 0.000 1.283 438 G CA -0.170 44.490 45.100 -0.733 0.000 1.402 438 G HN 0.533 nan 8.290 nan 0.000 0.618 439 S N -0.266 115.176 115.700 -0.430 0.000 2.428 439 S HA 0.343 4.815 4.470 0.003 0.000 0.230 439 S C 1.302 175.839 174.600 -0.105 0.000 1.014 439 S CA 0.819 58.923 58.200 -0.160 0.000 0.957 439 S CB 0.193 63.380 63.200 -0.023 0.000 0.784 439 S HN 1.012 nan 8.310 nan 0.000 0.499 440 G N -0.050 108.676 108.800 -0.123 0.000 2.337 440 G HA2 0.437 4.399 3.960 0.003 0.000 0.298 440 G HA3 0.437 4.399 3.960 0.003 0.000 0.298 440 G C -1.706 173.255 174.900 0.100 0.000 1.335 440 G CA -0.791 44.280 45.100 -0.048 0.000 0.875 440 G HN 0.109 nan 8.290 nan 0.000 0.579 441 M N 1.494 121.249 119.600 0.259 0.000 2.522 441 M HA 0.256 4.738 4.480 0.003 0.000 0.171 441 M C -1.975 174.559 176.300 0.390 0.000 0.944 441 M CA -0.603 54.906 55.300 0.348 0.000 0.844 441 M CB 0.975 33.794 32.600 0.365 0.000 2.871 441 M HN 0.556 nan 8.290 nan 0.000 0.391 442 D N 3.381 123.988 120.400 0.345 0.000 2.388 442 D HA 0.681 5.323 4.640 0.003 0.000 0.254 442 D C -0.662 175.833 176.300 0.325 0.000 1.111 442 D CA -0.123 54.074 54.000 0.327 0.000 0.993 442 D CB 1.750 42.805 40.800 0.424 0.000 1.118 442 D HN 0.524 nan 8.370 nan 0.000 0.502 443 L N 0.964 122.265 121.223 0.129 0.000 2.410 443 L HA 0.419 4.761 4.340 0.003 0.000 0.270 443 L C -1.335 175.455 176.870 -0.134 0.000 0.983 443 L CA -0.781 54.124 54.840 0.108 0.000 0.822 443 L CB 1.345 43.396 42.059 -0.013 0.000 1.285 443 L HN 0.351 nan 8.230 nan 0.000 0.409 444 Y N 1.254 121.555 120.300 0.001 0.000 2.477 444 Y HA 0.332 4.884 4.550 0.003 0.000 0.347 444 Y C -0.150 175.682 175.900 -0.114 0.000 0.981 444 Y CA -1.170 56.910 58.100 -0.033 0.000 1.033 444 Y CB 2.186 40.743 38.460 0.161 0.000 1.245 444 Y HN 0.374 nan 8.280 nan 0.000 0.455 445 K N 2.192 122.546 120.400 -0.077 0.000 2.453 445 K HA 0.090 4.412 4.320 0.003 0.000 0.280 445 K C 0.364 177.129 176.600 0.276 0.000 1.045 445 K CA -0.073 56.272 56.287 0.097 0.000 1.059 445 K CB 0.380 32.942 32.500 0.103 0.000 0.901 445 K HN 0.745 nan 8.250 nan 0.000 0.475 446 S N 1.699 117.490 115.700 0.152 0.000 2.646 446 S HA 0.107 4.579 4.470 0.003 0.000 0.273 446 S C 0.962 175.549 174.600 -0.021 0.000 1.168 446 S CA -0.630 57.542 58.200 -0.048 0.000 1.013 446 S CB 0.756 63.511 63.200 -0.742 0.000 1.098 446 S HN 0.621 nan 8.310 nan 0.000 0.544 447 N N -0.031 118.573 118.700 -0.160 0.000 2.446 447 N HA 0.017 4.758 4.740 0.003 0.000 0.179 447 N C -0.485 174.867 175.510 -0.263 0.000 1.054 447 N CA 0.342 53.270 53.050 -0.203 0.000 0.905 447 N CB -0.573 37.780 38.487 -0.222 0.000 0.973 447 N HN 0.687 nan 8.380 nan 0.000 0.448 448 H N 0.405 119.406 119.070 -0.115 0.000 2.723 448 H HA 0.225 4.783 4.556 0.003 0.000 0.294 448 H C -0.156 175.047 175.328 -0.209 0.000 1.079 448 H CA -0.626 55.320 56.048 -0.170 0.000 1.411 448 H CB 0.062 29.682 29.762 -0.237 0.000 1.439 448 H HN 0.111 nan 8.280 nan 0.000 0.474 449 N N 3.685 122.349 118.700 -0.060 0.000 2.356 449 N HA -0.145 4.597 4.740 0.003 0.000 0.252 449 N C -0.020 175.294 175.510 -0.325 0.000 1.241 449 N CA 0.015 52.986 53.050 -0.130 0.000 0.861 449 N CB 0.244 38.683 38.487 -0.080 0.000 1.075 449 N HN 0.728 nan 8.380 nan 0.000 0.461 450 N N -0.945 117.451 118.700 -0.505 0.000 2.741 450 N HA -0.173 4.569 4.740 0.003 0.000 0.250 450 N C -1.492 173.232 175.510 -1.310 0.000 1.115 450 N CA 0.503 52.877 53.050 -1.127 0.000 0.724 450 N CB -0.973 37.012 38.487 -0.837 0.000 1.090 450 N HN 0.149 nan 8.380 nan 0.000 0.558 451 V N 1.139 120.517 119.914 -0.894 0.000 2.638 451 V HA 0.509 4.631 4.120 0.003 0.000 0.306 451 V C -0.676 175.152 176.094 -0.443 0.000 1.052 451 V CA -0.707 61.181 62.300 -0.687 0.000 0.885 451 V CB 2.118 33.665 31.823 -0.460 0.000 0.999 451 V HN 0.032 nan 8.190 nan 0.000 0.424 452 Y N 1.325 121.454 120.300 -0.285 0.000 2.485 452 Y HA 0.518 5.070 4.550 0.003 0.000 0.345 452 Y C -0.368 175.402 175.900 -0.215 0.000 0.998 452 Y CA -2.204 55.810 58.100 -0.144 0.000 1.059 452 Y CB 1.621 40.169 38.460 0.147 0.000 1.234 452 Y HN 0.638 nan 8.280 nan 0.000 0.461 453 W N 4.521 125.964 121.300 0.238 0.000 2.356 453 W HA 0.490 5.152 4.660 0.003 0.000 0.311 453 W C -0.286 176.358 176.519 0.207 0.000 1.328 453 W CA -0.357 57.064 57.345 0.127 0.000 1.251 453 W CB 0.577 30.071 29.460 0.056 0.000 1.280 453 W HN 0.245 nan 8.180 nan 0.000 0.524 454 L N 6.248 127.714 121.223 0.404 0.000 2.295 454 L HA 0.493 4.835 4.340 0.003 0.000 0.281 454 L C 0.353 177.421 176.870 0.331 0.000 1.018 454 L CA -0.275 54.779 54.840 0.357 0.000 0.841 454 L CB 0.510 42.743 42.059 0.291 0.000 1.218 454 L HN 0.419 nan 8.230 nan 0.000 0.424 455 T N 2.644 117.398 114.554 0.334 0.000 2.943 455 T HA 0.675 5.027 4.350 0.003 0.000 0.284 455 T C -0.232 174.623 174.700 0.258 0.000 1.015 455 T CA -0.690 61.565 62.100 0.259 0.000 1.042 455 T CB 1.760 70.743 68.868 0.191 0.000 1.055 455 T HN 0.450 nan 8.240 nan 0.000 0.500 456 I N 2.088 122.789 120.570 0.219 0.000 2.582 456 I HA 0.394 4.566 4.170 0.003 0.000 0.292 456 I C -2.580 173.638 176.117 0.169 0.000 1.066 456 I CA -2.936 58.470 61.300 0.177 0.000 1.053 456 I CB 2.808 40.901 38.000 0.156 0.000 1.241 456 I HN 0.454 nan 8.210 nan 0.000 0.421 457 P HA 0.182 nan 4.420 nan 0.000 0.272 457 P C -2.597 174.801 177.300 0.164 0.000 1.230 457 P CA -1.248 61.935 63.100 0.138 0.000 0.788 457 P CB -0.131 31.634 31.700 0.108 0.000 0.949 458 P HA 0.186 nan 4.420 nan 0.000 0.276 458 P C -0.260 177.028 177.300 -0.021 0.000 1.243 458 P CA -0.069 63.030 63.100 -0.002 0.000 0.768 458 P CB 0.051 31.716 31.700 -0.059 0.000 0.856 459 M N 3.891 123.397 119.600 -0.158 0.000 2.922 459 M HA 0.047 4.529 4.480 0.003 0.000 0.294 459 M C 0.315 176.515 176.300 -0.167 0.000 1.556 459 M CA -0.180 55.014 55.300 -0.178 0.000 1.568 459 M CB -0.601 31.701 32.600 -0.496 0.000 1.462 459 M HN -0.062 nan 8.290 nan 0.000 0.489 460 K N 4.724 125.076 120.400 -0.080 0.000 2.511 460 K HA -0.116 4.206 4.320 0.003 0.000 0.280 460 K C 0.881 177.421 176.600 -0.100 0.000 1.008 460 K CA 1.541 57.779 56.287 -0.080 0.000 1.050 460 K CB 0.107 32.583 32.500 -0.039 0.000 0.889 460 K HN 0.897 nan 8.250 nan 0.000 0.484 461 N N 1.840 120.473 118.700 -0.112 0.000 2.924 461 N HA -0.282 4.459 4.740 0.003 0.000 0.210 461 N C -0.173 175.259 175.510 -0.131 0.000 0.902 461 N CA 1.863 54.847 53.050 -0.110 0.000 1.061 461 N CB -1.003 37.431 38.487 -0.089 0.000 0.985 461 N HN 0.363 nan 8.380 nan 0.000 0.600 462 L N 1.621 122.737 121.223 -0.177 0.000 2.292 462 L HA 0.566 4.908 4.340 0.003 0.000 0.196 462 L C 1.652 178.319 176.870 -0.338 0.000 1.246 462 L CA 1.631 56.334 54.840 -0.229 0.000 0.864 462 L CB -0.969 40.928 42.059 -0.271 0.000 1.044 462 L HN 0.386 nan 8.230 nan 0.000 0.504 463 A N -0.464 122.018 122.820 -0.564 0.000 2.264 463 A HA 0.632 4.953 4.320 0.003 0.000 0.304 463 A C -0.420 176.952 177.584 -0.353 0.000 1.100 463 A CA -0.452 51.225 52.037 -0.600 0.000 0.839 463 A CB 0.223 18.590 19.000 -1.054 0.000 1.121 463 A HN 0.230 nan 8.150 nan 0.000 0.496 464 L N 0.387 121.464 121.223 -0.242 0.000 2.416 464 L HA 0.574 4.916 4.340 0.003 0.000 0.263 464 L C 1.158 177.982 176.870 -0.076 0.000 1.065 464 L CA -0.890 53.837 54.840 -0.188 0.000 0.798 464 L CB 0.695 42.604 42.059 -0.250 0.000 1.267 464 L HN 0.806 nan 8.230 nan 0.000 0.467 465 G N -0.017 108.754 108.800 -0.049 0.000 2.442 465 G HA2 0.424 4.386 3.960 0.003 0.000 0.249 465 G HA3 0.424 4.386 3.960 0.003 0.000 0.249 465 G C -0.485 174.565 174.900 0.250 0.000 1.263 465 G CA -0.301 44.864 45.100 0.108 0.000 0.846 465 G HN 0.232 nan 8.290 nan 0.000 0.555 466 V N 2.723 122.792 119.914 0.259 0.000 2.567 466 V HA 0.412 4.534 4.120 0.003 0.000 0.289 466 V C 0.297 176.521 176.094 0.216 0.000 1.049 466 V CA -0.410 62.050 62.300 0.267 0.000 0.969 466 V CB 1.546 33.524 31.823 0.259 0.000 0.995 466 V HN 0.568 nan 8.190 nan 0.000 0.471 467 I N 4.376 125.021 120.570 0.125 0.000 2.448 467 I HA 0.404 4.576 4.170 0.003 0.000 0.281 467 I C -0.322 175.887 176.117 0.154 0.000 1.027 467 I CA -0.375 60.973 61.300 0.081 0.000 1.111 467 I CB 1.321 39.244 38.000 -0.128 0.000 1.236 467 I HN 0.611 nan 8.210 nan 0.000 0.452 468 N N 3.406 122.221 118.700 0.191 0.000 2.643 468 N HA 0.581 5.323 4.740 0.003 0.000 0.305 468 N C -0.341 175.273 175.510 0.173 0.000 1.283 468 N CA -0.415 52.714 53.050 0.132 0.000 0.946 468 N CB 1.299 39.789 38.487 0.005 0.000 1.149 468 N HN 0.492 nan 8.380 nan 0.000 0.600 469 T N -1.654 112.902 114.554 0.002 0.000 2.881 469 T HA 0.540 4.892 4.350 0.003 0.000 0.290 469 T C -0.708 173.902 174.700 -0.151 0.000 1.000 469 T CA -0.711 61.318 62.100 -0.118 0.000 0.978 469 T CB 1.281 69.996 68.868 -0.256 0.000 0.997 469 T HN 0.240 nan 8.240 nan 0.000 0.443 470 L N 1.995 123.160 121.223 -0.096 0.000 2.282 470 L HA 0.644 4.986 4.340 0.003 0.000 0.288 470 L C -0.278 176.489 176.870 -0.171 0.000 1.033 470 L CA -0.019 54.793 54.840 -0.047 0.000 0.807 470 L CB 0.892 43.088 42.059 0.229 0.000 1.209 470 L HN 0.817 nan 8.230 nan 0.000 0.423 471 E N 3.370 123.447 120.200 -0.204 0.000 2.288 471 E HA 0.397 4.749 4.350 0.003 0.000 0.268 471 E C -1.178 175.390 176.600 -0.053 0.000 0.885 471 E CA -0.222 55.992 56.400 -0.309 0.000 0.767 471 E CB 1.619 31.136 29.700 -0.305 0.000 1.220 471 E HN 0.748 nan 8.360 nan 0.000 0.427 472 W N 2.689 123.923 121.300 -0.110 0.000 1.526 472 W HA 0.345 5.007 4.660 0.003 0.000 0.218 472 W C -0.308 176.192 176.519 -0.031 0.000 0.797 472 W CA -0.201 57.136 57.345 -0.013 0.000 0.997 472 W CB 0.279 29.762 29.460 0.038 0.000 0.926 472 W HN 0.258 nan 8.180 nan 0.000 0.483 473 I N 2.530 123.004 120.570 -0.161 0.000 3.884 473 I HA 0.253 4.425 4.170 0.003 0.000 0.330 473 I C -1.419 174.659 176.117 -0.064 0.000 1.451 473 I CA -0.558 60.684 61.300 -0.098 0.000 1.165 473 I CB -1.500 36.360 38.000 -0.233 0.000 1.097 473 I HN 0.028 nan 8.210 nan 0.000 0.404 474 P HA 0.240 nan 4.420 nan 0.000 0.333 474 P C 0.675 177.996 177.300 0.036 0.000 0.996 474 P CA 0.266 63.362 63.100 -0.007 0.000 1.466 474 P CB 1.426 33.107 31.700 -0.032 0.000 1.075 475 R N -1.490 119.040 120.500 0.051 0.000 2.906 475 R HA 0.577 4.919 4.340 0.003 0.000 0.258 475 R C -1.540 174.863 176.300 0.172 0.000 1.156 475 R CA -0.879 55.287 56.100 0.109 0.000 0.996 475 R CB 0.613 30.964 30.300 0.084 0.000 1.259 475 R HN -0.122 nan 8.270 nan 0.000 0.462 476 F N 1.772 121.759 119.950 0.061 0.000 2.410 476 F HA 0.456 4.984 4.527 0.003 0.000 0.348 476 F C -0.782 175.041 175.800 0.040 0.000 1.106 476 F CA 0.215 58.261 58.000 0.078 0.000 1.163 476 F CB 0.662 39.698 39.000 0.060 0.000 1.129 476 F HN 0.275 nan 8.300 nan 0.000 0.516 477 K N 6.865 126.902 120.400 -0.604 0.000 2.616 477 K HA 0.455 4.776 4.320 0.003 0.000 0.255 477 K C -2.295 173.945 176.600 -0.601 0.000 0.995 477 K CA -0.723 55.236 56.287 -0.548 0.000 0.860 477 K CB 1.841 34.195 32.500 -0.243 0.000 1.264 477 K HN 0.612 nan 8.250 nan 0.000 0.451 478 V N 3.405 122.928 119.914 -0.651 0.000 2.472 478 V HA 0.751 4.873 4.120 0.003 0.000 0.290 478 V C -1.114 174.764 176.094 -0.360 0.000 1.037 478 V CA 0.103 62.103 62.300 -0.500 0.000 0.908 478 V CB 1.566 33.002 31.823 -0.645 0.000 0.985 478 V HN 0.891 nan 8.190 nan 0.000 0.454 479 S N 5.643 121.177 115.700 -0.277 0.000 2.550 479 S HA 0.697 5.169 4.470 0.003 0.000 0.270 479 S C -3.223 171.278 174.600 -0.165 0.000 1.145 479 S CA -1.483 56.591 58.200 -0.209 0.000 0.852 479 S CB 1.785 64.886 63.200 -0.165 0.000 1.119 479 S HN 0.582 nan 8.310 nan 0.000 0.465 480 P HA 0.210 nan 4.420 nan 0.000 0.268 480 P C -0.626 176.673 177.300 -0.002 0.000 1.208 480 P CA 0.139 63.119 63.100 -0.201 0.000 0.777 480 P CB 0.117 31.483 31.700 -0.557 0.000 0.875 481 Y N 1.120 121.351 120.300 -0.114 0.000 2.730 481 Y HA 0.445 4.997 4.550 0.003 0.000 0.298 481 Y C -0.906 174.873 175.900 -0.202 0.000 0.948 481 Y CA 0.145 58.194 58.100 -0.085 0.000 1.127 481 Y CB 0.620 39.115 38.460 0.058 0.000 1.437 481 Y HN 0.185 nan 8.280 nan 0.000 0.589 482 L N -0.214 120.815 121.223 -0.323 0.000 2.724 482 L HA 0.240 4.582 4.340 0.003 0.000 0.258 482 L C -0.633 175.961 176.870 -0.460 0.000 0.967 482 L CA -0.780 53.643 54.840 -0.694 0.000 0.891 482 L CB 1.798 43.130 42.059 -1.211 0.000 1.456 482 L HN 0.172 nan 8.230 nan 0.000 0.416 483 F N -0.899 119.008 119.950 -0.072 0.000 3.069 483 F HA -0.264 4.265 4.527 0.003 0.000 0.285 483 F C 0.288 176.101 175.800 0.022 0.000 0.827 483 F CA 0.457 58.436 58.000 -0.035 0.000 1.108 483 F CB -1.796 37.176 39.000 -0.046 0.000 1.252 483 F HN 0.484 nan 8.300 nan 0.000 0.483 484 T N -0.024 114.617 114.554 0.145 0.000 2.907 484 T HA 0.725 5.077 4.350 0.003 0.000 0.292 484 T C -0.186 174.626 174.700 0.186 0.000 1.043 484 T CA -0.470 61.738 62.100 0.179 0.000 1.003 484 T CB 2.777 71.753 68.868 0.180 0.000 1.084 484 T HN 0.302 nan 8.240 nan 0.000 0.483 485 V N -0.517 119.511 119.914 0.189 0.000 2.638 485 V HA 0.684 4.806 4.120 0.003 0.000 0.306 485 V C -3.109 172.989 176.094 0.008 0.000 1.052 485 V CA -3.023 59.343 62.300 0.110 0.000 0.885 485 V CB 1.239 33.098 31.823 0.060 0.000 0.999 485 V HN 0.563 nan 8.190 nan 0.000 0.424 486 P HA 0.265 nan 4.420 nan 0.000 0.270 486 P C -0.286 176.874 177.300 -0.233 0.000 1.227 486 P CA 0.024 62.837 63.100 -0.478 0.000 0.788 486 P CB 0.348 31.849 31.700 -0.332 0.000 0.926 487 I N 1.166 121.600 120.570 -0.227 0.000 2.998 487 I HA 0.160 4.332 4.170 0.003 0.000 0.338 487 I C 1.149 177.206 176.117 -0.100 0.000 1.413 487 I CA -0.296 60.934 61.300 -0.117 0.000 0.880 487 I CB -0.323 37.629 38.000 -0.080 0.000 2.051 487 I HN 0.329 nan 8.210 nan 0.000 0.561 488 K N 1.498 121.836 120.400 -0.103 0.000 2.259 488 K HA -0.229 4.093 4.320 0.003 0.000 0.206 488 K C 1.181 177.753 176.600 -0.047 0.000 1.044 488 K CA 1.782 58.025 56.287 -0.072 0.000 0.931 488 K CB -0.041 32.425 32.500 -0.057 0.000 0.726 488 K HN 0.496 nan 8.250 nan 0.000 0.467 489 E N -0.132 120.041 120.200 -0.044 0.000 2.526 489 E HA -0.021 4.331 4.350 0.003 0.000 0.205 489 E C -0.112 176.472 176.600 -0.026 0.000 1.104 489 E CA 0.372 56.753 56.400 -0.032 0.000 0.899 489 E CB 0.056 29.736 29.700 -0.033 0.000 0.838 489 E HN 0.328 nan 8.360 nan 0.000 0.564 490 A N -1.239 121.565 122.820 -0.027 0.000 2.594 490 A HA 0.576 4.897 4.320 0.003 0.000 0.296 490 A C 0.864 178.441 177.584 -0.012 0.000 1.061 490 A CA -0.358 51.670 52.037 -0.016 0.000 0.689 490 A CB 0.858 19.851 19.000 -0.011 0.000 1.280 490 A HN 0.147 nan 8.150 nan 0.000 0.406 491 G N 0.461 109.261 108.800 -0.001 0.000 2.771 491 G HA2 -0.401 3.561 3.960 0.003 0.000 0.239 491 G HA3 -0.401 3.561 3.960 0.003 0.000 0.239 491 G C 0.696 175.603 174.900 0.012 0.000 1.087 491 G CA 1.848 46.953 45.100 0.009 0.000 0.712 491 G HN 1.912 nan 8.290 nan 0.000 0.541 492 E N -1.318 118.883 120.200 0.001 0.000 3.760 492 E HA -0.225 4.127 4.350 0.003 0.000 0.317 492 E C -0.233 176.388 176.600 0.036 0.000 0.730 492 E CA 1.307 57.710 56.400 0.006 0.000 1.106 492 E CB -0.791 28.915 29.700 0.010 0.000 1.574 492 E HN 0.580 nan 8.360 nan 0.000 0.451 493 D N 0.110 120.540 120.400 0.050 0.000 2.420 493 D HA 0.405 5.047 4.640 0.003 0.000 0.255 493 D C -1.365 175.008 176.300 0.121 0.000 1.185 493 D CA -0.042 54.022 54.000 0.108 0.000 0.904 493 D CB 1.233 42.091 40.800 0.098 0.000 1.102 493 D HN 0.160 nan 8.370 nan 0.000 0.534 494 c N 4.910 123.604 118.600 0.157 0.000 3.234 494 c HA 0.379 4.951 4.570 0.003 0.000 0.439 494 c C -1.845 172.234 174.090 -0.018 0.000 0.946 494 c CA -0.397 56.000 56.329 0.113 0.000 1.193 494 c CB 0.239 42.761 42.510 0.020 0.000 1.579 494 c HN 0.720 nan 8.230 nan 0.000 0.614 495 H N 2.625 121.748 119.070 0.089 0.000 2.985 495 H HA 0.804 5.362 4.556 0.003 0.000 0.360 495 H C -0.291 175.108 175.328 0.117 0.000 1.221 495 H CA -0.026 56.075 56.048 0.089 0.000 1.121 495 H CB 2.251 32.067 29.762 0.090 0.000 1.854 495 H HN 0.986 nan 8.280 nan 0.000 0.551 496 A N 1.895 124.848 122.820 0.222 0.000 2.475 496 A HA 0.570 4.892 4.320 0.003 0.000 0.301 496 A C -2.923 174.790 177.584 0.215 0.000 1.059 496 A CA -1.714 50.439 52.037 0.193 0.000 0.710 496 A CB 1.666 20.729 19.000 0.104 0.000 1.288 496 A HN 0.263 nan 8.150 nan 0.000 0.408 497 P HA 0.205 nan 4.420 nan 0.000 0.271 497 P C -0.100 177.330 177.300 0.217 0.000 1.218 497 P CA 0.240 63.480 63.100 0.233 0.000 0.780 497 P CB 0.367 32.208 31.700 0.235 0.000 0.901 498 T N 3.249 117.888 114.554 0.143 0.000 2.825 498 T HA 0.043 4.395 4.350 0.003 0.000 0.270 498 T C -0.178 174.551 174.700 0.048 0.000 0.919 498 T CA 0.625 62.785 62.100 0.099 0.000 1.159 498 T CB -1.411 67.494 68.868 0.061 0.000 0.889 498 T HN 0.181 nan 8.240 nan 0.000 0.565 499 Y N 3.642 123.925 120.300 -0.029 0.000 2.365 499 Y HA 0.348 4.900 4.550 0.003 0.000 0.340 499 Y C 0.557 176.427 175.900 -0.049 0.000 1.016 499 Y CA -0.680 57.389 58.100 -0.052 0.000 1.196 499 Y CB 0.534 38.967 38.460 -0.046 0.000 1.167 499 Y HN 0.447 nan 8.280 nan 0.000 0.509 500 L N 7.148 128.370 121.223 -0.002 0.000 2.357 500 L HA 0.395 4.737 4.340 0.003 0.000 0.273 500 L C -1.947 174.935 176.870 0.021 0.000 1.080 500 L CA -2.313 52.524 54.840 -0.006 0.000 0.803 500 L CB 0.536 42.559 42.059 -0.060 0.000 1.174 500 L HN 0.470 nan 8.230 nan 0.000 0.443 501 P HA -0.008 nan 4.420 nan 0.000 0.264 501 P C -0.564 176.736 177.300 -0.000 0.000 1.183 501 P CA -0.271 62.835 63.100 0.010 0.000 0.763 501 P CB 0.501 32.202 31.700 0.000 0.000 0.807 502 A N 2.819 125.642 122.820 0.006 0.000 2.548 502 A HA -0.026 4.295 4.320 0.003 0.000 0.247 502 A C 0.941 178.516 177.584 -0.015 0.000 1.067 502 A CA 0.160 52.197 52.037 -0.001 0.000 0.757 502 A CB -0.429 18.575 19.000 0.006 0.000 0.996 502 A HN 0.517 nan 8.150 nan 0.000 0.504 503 E N 2.265 122.449 120.200 -0.026 0.000 2.349 503 E HA 0.227 4.579 4.350 0.003 0.000 0.201 503 E C 1.084 177.667 176.600 -0.029 0.000 1.087 503 E CA 0.059 56.440 56.400 -0.032 0.000 1.128 503 E CB -0.266 29.407 29.700 -0.045 0.000 1.188 503 E HN 0.463 nan 8.360 nan 0.000 0.445 504 V N 1.202 121.104 119.914 -0.020 0.000 2.546 504 V HA -0.298 3.824 4.120 0.003 0.000 0.254 504 V C 1.101 177.184 176.094 -0.018 0.000 1.076 504 V CA 1.935 64.226 62.300 -0.015 0.000 1.087 504 V CB -0.806 31.013 31.823 -0.006 0.000 0.674 504 V HN 0.548 nan 8.190 nan 0.000 0.470 505 D N 0.765 121.153 120.400 -0.019 0.000 2.621 505 D HA 0.174 4.816 4.640 0.003 0.000 0.261 505 D C 1.284 177.570 176.300 -0.023 0.000 1.324 505 D CA 0.834 54.822 54.000 -0.019 0.000 0.965 505 D CB -0.941 39.848 40.800 -0.019 0.000 1.061 505 D HN 0.510 nan 8.370 nan 0.000 0.471 506 G N -0.802 107.984 108.800 -0.024 0.000 2.141 506 G HA2 -0.244 3.718 3.960 0.003 0.000 0.231 506 G HA3 -0.244 3.718 3.960 0.003 0.000 0.231 506 G C -0.208 174.667 174.900 -0.042 0.000 0.984 506 G CA 0.047 45.130 45.100 -0.027 0.000 0.660 506 G HN 0.623 nan 8.290 nan 0.000 0.525 510 L N 0.672 121.849 121.223 -0.076 0.000 2.415 510 L HA 0.686 5.028 4.340 0.003 0.000 0.256 510 L C -1.278 175.608 176.870 0.027 0.000 1.010 510 L CA -0.859 53.988 54.840 0.012 0.000 0.826 510 L CB 2.615 44.731 42.059 0.096 0.000 1.405 510 L HN 0.960 nan 8.230 nan 0.000 0.410 511 S N -0.865 114.859 115.700 0.040 0.000 2.540 511 S HA 0.637 5.109 4.470 0.003 0.000 0.275 511 S C -0.384 174.262 174.600 0.077 0.000 1.123 511 S CA -0.558 57.673 58.200 0.052 0.000 0.907 511 S CB 1.809 65.020 63.200 0.019 0.000 1.081 511 S HN 0.724 nan 8.310 nan 0.000 0.476 512 S N 1.973 117.730 115.700 0.096 0.000 2.562 512 S HA 0.303 4.775 4.470 0.003 0.000 0.256 512 S C 0.414 175.093 174.600 0.131 0.000 1.248 512 S CA -0.530 57.742 58.200 0.121 0.000 0.988 512 S CB -0.541 62.742 63.200 0.138 0.000 1.035 512 S HN 0.986 nan 8.310 nan 0.000 0.548 513 N N -0.099 118.697 118.700 0.160 0.000 2.434 513 N HA 0.256 4.998 4.740 0.003 0.000 0.266 513 N C -1.112 174.518 175.510 0.199 0.000 1.223 513 N CA -0.719 52.435 53.050 0.174 0.000 0.972 513 N CB 0.521 39.123 38.487 0.193 0.000 1.207 513 N HN 0.671 nan 8.380 nan 0.000 0.525 514 L N 1.134 122.481 121.223 0.207 0.000 2.276 514 L HA 0.290 4.632 4.340 0.003 0.000 0.286 514 L C -0.444 176.512 176.870 0.144 0.000 1.024 514 L CA -0.955 54.004 54.840 0.199 0.000 0.826 514 L CB 1.142 43.311 42.059 0.182 0.000 1.211 514 L HN 0.519 nan 8.230 nan 0.000 0.422 515 V N 4.217 124.201 119.914 0.116 0.000 2.370 515 V HA 0.446 4.568 4.120 0.003 0.000 0.279 515 V C 0.120 176.023 176.094 -0.318 0.000 1.029 515 V CA -0.661 61.598 62.300 -0.068 0.000 0.870 515 V CB 1.486 33.446 31.823 0.228 0.000 0.984 515 V HN 0.458 nan 8.190 nan 0.000 0.451 516 I N 6.456 126.414 120.570 -1.019 0.000 2.311 516 I HA 0.247 4.419 4.170 0.003 0.000 0.297 516 I C 0.453 176.448 176.117 -0.204 0.000 1.131 516 I CA -0.104 60.848 61.300 -0.581 0.000 1.289 516 I CB 0.329 37.919 38.000 -0.683 0.000 1.446 516 I HN 0.654 nan 8.210 nan 0.000 0.524 517 L N 8.638 129.839 121.223 -0.036 0.000 2.525 517 L HA 0.061 4.403 4.340 0.003 0.000 0.278 517 L C -1.713 175.208 176.870 0.085 0.000 1.218 517 L CA -1.165 53.714 54.840 0.065 0.000 0.878 517 L CB -0.187 41.902 42.059 0.049 0.000 1.127 517 L HN 0.341 nan 8.230 nan 0.000 0.492 518 P HA 0.038 nan 4.420 nan 0.000 0.260 518 P C -0.321 177.041 177.300 0.103 0.000 1.172 518 P CA 0.267 63.450 63.100 0.138 0.000 0.760 518 P CB 0.475 32.260 31.700 0.142 0.000 0.773 519 G N 2.296 111.156 108.800 0.100 0.000 2.759 519 G HA2 0.255 4.217 3.960 0.003 0.000 0.297 519 G HA3 0.255 4.217 3.960 0.003 0.000 0.297 519 G C 0.042 174.983 174.900 0.068 0.000 1.434 519 G CA -0.499 44.647 45.100 0.077 0.000 0.980 519 G HN 0.187 nan 8.290 nan 0.000 0.531 520 Q N 0.022 119.853 119.800 0.053 0.000 2.443 520 Q HA 0.107 4.449 4.340 0.003 0.000 0.213 520 Q C 0.386 176.410 176.000 0.039 0.000 0.982 520 Q CA 1.793 57.620 55.803 0.040 0.000 0.894 520 Q CB 0.059 28.820 28.738 0.038 0.000 0.947 520 Q HN 0.802 nan 8.270 nan 0.000 0.480 521 D N -3.052 117.382 120.400 0.056 0.000 2.783 521 D HA 0.000 4.642 4.640 0.003 0.000 0.253 521 D C -0.850 175.497 176.300 0.078 0.000 1.206 521 D CA -0.835 53.210 54.000 0.075 0.000 0.740 521 D CB 0.076 40.923 40.800 0.080 0.000 1.313 521 D HN -0.127 nan 8.370 nan 0.000 0.427 522 L N 0.549 121.824 121.223 0.087 0.000 2.987 522 L HA -0.133 4.208 4.340 0.003 0.000 0.308 522 L C -0.628 176.250 176.870 0.014 0.000 1.140 522 L CA 1.823 56.633 54.840 -0.049 0.000 0.889 522 L CB -1.094 40.893 42.059 -0.119 0.000 1.285 522 L HN 0.596 nan 8.230 nan 0.000 0.500 523 Q N 4.852 124.652 119.800 -0.000 0.000 2.456 523 Q HA 0.701 5.043 4.340 0.003 0.000 0.283 523 Q C -1.730 174.353 176.000 0.140 0.000 1.084 523 Q CA -0.602 55.238 55.803 0.061 0.000 0.801 523 Q CB 2.968 31.709 28.738 0.005 0.000 1.434 523 Q HN 0.549 nan 8.270 nan 0.000 0.419 524 Y N -2.707 117.538 120.300 -0.092 0.000 2.393 524 Y HA 0.541 5.093 4.550 0.003 0.000 0.320 524 Y C -1.945 173.960 175.900 0.008 0.000 1.241 524 Y CA -1.233 56.815 58.100 -0.088 0.000 1.122 524 Y CB -0.149 38.228 38.460 -0.137 0.000 1.322 524 Y HN 0.327 nan 8.280 nan 0.000 0.441 525 V N 5.288 125.198 119.914 -0.006 0.000 2.617 525 V HA 0.762 4.884 4.120 0.003 0.000 0.298 525 V C 0.171 176.367 176.094 0.170 0.000 1.048 525 V CA -0.584 61.710 62.300 -0.011 0.000 0.964 525 V CB 1.430 33.268 31.823 0.026 0.000 1.004 525 V HN 1.010 nan 8.190 nan 0.000 0.466 526 L N 2.090 123.430 121.223 0.195 0.000 2.403 526 L HA 1.106 5.448 4.340 0.003 0.000 0.253 526 L C -0.732 176.279 176.870 0.235 0.000 1.045 526 L CA -0.685 54.302 54.840 0.246 0.000 0.845 526 L CB 2.231 44.462 42.059 0.286 0.000 1.447 526 L HN 0.760 nan 8.230 nan 0.000 0.411 527 A N 0.403 123.331 122.820 0.179 0.000 2.593 527 A HA 0.827 5.149 4.320 0.003 0.000 0.290 527 A C -0.981 176.657 177.584 0.091 0.000 1.126 527 A CA -0.123 51.968 52.037 0.090 0.000 0.695 527 A CB 1.937 20.805 19.000 -0.221 0.000 1.290 527 A HN 0.911 nan 8.150 nan 0.000 0.414 528 T N -0.927 113.674 114.554 0.079 0.000 2.916 528 T HA 0.550 4.902 4.350 0.003 0.000 0.305 528 T C -2.244 172.517 174.700 0.101 0.000 1.119 528 T CA -0.175 61.982 62.100 0.096 0.000 1.008 528 T CB 1.351 70.296 68.868 0.129 0.000 1.129 528 T HN 1.318 nan 8.240 nan 0.000 0.480 529 Y N 3.538 123.803 120.300 -0.059 0.000 2.749 529 Y HA 0.634 5.186 4.550 0.004 0.000 0.343 529 Y C -0.848 174.989 175.900 -0.105 0.000 1.015 529 Y CA -1.077 56.969 58.100 -0.090 0.000 1.270 529 Y CB 0.368 38.776 38.460 -0.088 0.000 1.097 529 Y HN 0.896 nan 8.280 nan 0.000 0.571 530 D N 2.930 123.096 120.400 -0.390 0.000 2.819 530 D HA 0.125 4.767 4.640 0.003 0.000 0.116 530 D C -1.766 174.367 176.300 -0.278 0.000 0.919 530 D CA 0.048 53.702 54.000 -0.577 0.000 1.623 530 D CB 0.161 40.484 40.800 -0.794 0.000 2.576 530 D HN 0.448 nan 8.370 nan 0.000 0.827 531 T N 1.831 116.268 114.554 -0.196 0.000 2.886 531 T HA 0.786 5.138 4.350 0.003 0.000 0.292 531 T C -0.229 174.403 174.700 -0.114 0.000 1.012 531 T CA 0.897 62.926 62.100 -0.117 0.000 0.982 531 T CB 1.161 70.000 68.868 -0.049 0.000 1.018 531 T HN 0.870 nan 8.240 nan 0.000 0.451 532 S N 2.686 118.330 115.700 -0.092 0.000 3.740 532 S HA -0.103 4.369 4.470 0.003 0.000 0.637 532 S C -0.390 174.180 174.600 -0.049 0.000 2.126 532 S CA -0.410 57.753 58.200 -0.061 0.000 2.309 532 S CB -0.661 62.511 63.200 -0.046 0.000 0.330 532 S HN 1.075 nan 8.310 nan 0.000 1.786 533 R N -0.514 120.008 120.500 0.037 0.000 2.604 533 R HA 0.553 4.895 4.340 0.003 0.000 0.270 533 R C 0.521 176.935 176.300 0.189 0.000 1.052 533 R CA -0.131 56.063 56.100 0.156 0.000 0.902 533 R CB 1.631 31.977 30.300 0.077 0.000 1.233 533 R HN 0.856 nan 8.270 nan 0.000 0.455 534 V N 0.512 120.544 119.914 0.196 0.000 1.106 534 V HA -0.425 3.697 4.120 0.003 0.000 0.035 534 V C 1.226 177.229 176.094 -0.151 0.000 2.098 534 V CA 2.511 64.605 62.300 -0.344 0.000 3.032 534 V CB -1.305 30.392 31.823 -0.210 0.000 1.433 534 V HN 0.956 nan 8.190 nan 0.000 0.979 535 E N 0.579 120.803 120.200 0.040 0.000 2.321 535 E HA 0.020 4.372 4.350 0.003 0.000 0.189 535 E C 0.513 177.177 176.600 0.107 0.000 1.125 535 E CA -0.092 56.316 56.400 0.015 0.000 1.005 535 E CB -0.514 29.173 29.700 -0.022 0.000 1.140 535 E HN 0.777 nan 8.360 nan 0.000 0.457 536 H N 0.911 119.979 119.070 -0.003 0.000 3.193 536 H HA 0.088 4.647 4.556 0.004 0.000 0.306 536 H C -0.168 175.225 175.328 0.107 0.000 0.960 536 H CA 0.307 56.429 56.048 0.125 0.000 1.375 536 H CB 0.470 30.389 29.762 0.261 0.000 1.321 536 H HN 0.449 nan 8.280 nan 0.000 0.578 537 A N 3.428 126.422 122.820 0.291 0.000 2.574 537 A HA 0.408 4.730 4.320 0.003 0.000 0.297 537 A C -1.015 176.666 177.584 0.162 0.000 1.062 537 A CA -0.654 51.431 52.037 0.080 0.000 0.686 537 A CB 1.823 20.812 19.000 -0.018 0.000 1.285 537 A HN 0.508 nan 8.150 nan 0.000 0.403 538 V N 2.033 121.939 119.914 -0.014 0.000 2.427 538 V HA 0.727 4.849 4.120 0.003 0.000 0.286 538 V C -0.696 175.321 176.094 -0.130 0.000 1.034 538 V CA -0.342 61.912 62.300 -0.076 0.000 0.893 538 V CB 1.239 32.863 31.823 -0.332 0.000 0.982 538 V HN 1.427 nan 8.190 nan 0.000 0.452 539 V N 8.011 127.819 119.914 -0.176 0.000 2.495 539 V HA 0.570 4.692 4.120 0.003 0.000 0.298 539 V C -1.217 174.620 176.094 -0.429 0.000 1.031 539 V CA -0.537 61.605 62.300 -0.262 0.000 0.871 539 V CB 1.756 33.438 31.823 -0.235 0.000 0.988 539 V HN 0.873 nan 8.190 nan 0.000 0.432 540 Y N 6.499 126.657 120.300 -0.236 0.000 2.425 540 Y HA 0.454 5.005 4.550 0.003 0.000 0.347 540 Y C -0.420 175.219 175.900 -0.435 0.000 0.976 540 Y CA -0.234 57.745 58.100 -0.203 0.000 1.190 540 Y CB 0.742 39.167 38.460 -0.058 0.000 1.136 540 Y HN 0.604 nan 8.280 nan 0.000 0.517 541 Y N 2.563 122.811 120.300 -0.086 0.000 2.595 541 Y HA 0.334 4.886 4.550 0.003 0.000 0.347 541 Y C 0.084 175.556 175.900 -0.713 0.000 1.025 541 Y CA -0.771 57.056 58.100 -0.454 0.000 1.295 541 Y CB 0.268 38.422 38.460 -0.510 0.000 1.147 541 Y HN 0.255 nan 8.280 nan 0.000 0.515 542 V N 4.906 124.396 119.914 -0.707 0.000 2.530 542 V HA 0.085 4.207 4.120 0.003 0.000 0.282 542 V C -0.686 174.812 176.094 -0.994 0.000 1.048 542 V CA -0.406 61.366 62.300 -0.880 0.000 0.997 542 V CB 0.053 31.066 31.823 -1.350 0.000 0.987 542 V HN 0.458 nan 8.190 nan 0.000 0.477 543 Y N 2.684 122.609 120.300 -0.624 0.000 2.326 543 Y HA 0.471 5.023 4.550 0.003 0.000 0.329 543 Y C 0.300 175.908 175.900 -0.487 0.000 0.973 543 Y CA -0.927 56.818 58.100 -0.592 0.000 1.162 543 Y CB 2.189 40.110 38.460 -0.898 0.000 1.147 543 Y HN 0.560 nan 8.280 nan 0.000 0.456 544 S N 3.470 119.113 115.700 -0.095 0.000 2.158 544 S HA 0.478 4.950 4.470 0.003 0.000 0.160 544 S C -3.142 171.486 174.600 0.047 0.000 1.693 544 S CA -1.751 56.434 58.200 -0.025 0.000 1.251 544 S CB 0.483 63.652 63.200 -0.051 0.000 1.153 544 S HN 0.238 nan 8.310 nan 0.000 0.439 545 P HA 0.172 nan 4.420 nan 0.000 0.257 545 P C 1.184 178.526 177.300 0.071 0.000 1.144 545 P CA 2.091 65.246 63.100 0.093 0.000 0.761 545 P CB -0.081 31.686 31.700 0.111 0.000 0.734 546 G N 3.094 111.931 108.800 0.062 0.000 1.819 546 G HA2 -0.137 3.825 3.960 0.003 0.000 0.217 546 G HA3 -0.137 3.825 3.960 0.003 0.000 0.217 546 G C -0.344 174.588 174.900 0.052 0.000 1.982 546 G CA -0.639 44.493 45.100 0.053 0.000 1.468 546 G HN 0.502 nan 8.290 nan 0.000 0.474 547 R N 0.619 121.148 120.500 0.048 0.000 2.705 547 R HA 0.903 5.245 4.340 0.003 0.000 0.246 547 R C -0.168 176.155 176.300 0.038 0.000 1.142 547 R CA 0.017 56.150 56.100 0.054 0.000 1.114 547 R CB 0.862 31.200 30.300 0.063 0.000 1.256 547 R HN 1.105 nan 8.270 nan 0.000 0.536 548 S N -0.175 115.554 115.700 0.048 0.000 2.604 548 S HA 0.545 5.017 4.470 0.003 0.000 0.296 548 S C -1.587 173.040 174.600 0.044 0.000 1.097 548 S CA -0.841 57.346 58.200 -0.021 0.000 0.883 548 S CB 0.300 63.547 63.200 0.079 0.000 1.081 548 S HN 0.478 nan 8.310 nan 0.000 0.448 549 F N 1.100 121.011 119.950 -0.064 0.000 2.726 549 F HA 0.932 5.461 4.527 0.003 0.000 0.324 549 F C -0.551 175.174 175.800 -0.125 0.000 1.140 549 F CA -0.846 57.110 58.000 -0.072 0.000 0.964 549 F CB 1.292 40.239 39.000 -0.088 0.000 1.399 549 F HN 0.582 nan 8.300 nan 0.000 0.491 550 S N 0.309 116.222 115.700 0.354 0.000 2.536 550 S HA 0.614 5.086 4.470 0.003 0.000 0.271 550 S C -2.503 172.184 174.600 0.144 0.000 1.134 550 S CA -0.426 57.825 58.200 0.084 0.000 0.897 550 S CB 1.425 64.575 63.200 -0.083 0.000 1.094 550 S HN 0.877 nan 8.310 nan 0.000 0.473 551 Y N 4.777 125.001 120.300 -0.128 0.000 2.354 551 Y HA 0.576 5.128 4.550 0.003 0.000 0.330 551 Y C -1.029 174.743 175.900 -0.213 0.000 1.011 551 Y CA -1.542 56.366 58.100 -0.321 0.000 1.099 551 Y CB 0.702 39.002 38.460 -0.266 0.000 1.179 551 Y HN 0.688 nan 8.280 nan 0.000 0.442 552 F N 5.219 124.817 119.950 -0.588 0.000 2.429 552 F HA 0.528 5.056 4.527 0.003 0.000 0.348 552 F C -1.087 174.254 175.800 -0.764 0.000 1.109 552 F CA -1.035 56.654 58.000 -0.518 0.000 1.232 552 F CB 0.430 39.212 39.000 -0.363 0.000 1.157 552 F HN 0.478 nan 8.300 nan 0.000 0.564 553 Y N 3.019 123.168 120.300 -0.252 0.000 2.332 553 Y HA 0.591 5.143 4.550 0.003 0.000 0.325 553 Y C -3.270 172.613 175.900 -0.028 0.000 1.054 553 Y CA -3.096 54.931 58.100 -0.122 0.000 1.119 553 Y CB 1.997 40.512 38.460 0.092 0.000 1.168 553 Y HN 0.408 nan 8.280 nan 0.000 0.439 554 P HA 0.216 nan 4.420 nan 0.000 0.271 554 P C -0.683 176.147 177.300 -0.783 0.000 1.216 554 P CA 0.430 63.259 63.100 -0.452 0.000 0.771 554 P CB 0.387 31.919 31.700 -0.281 0.000 0.864 555 F N 0.513 120.161 119.950 -0.503 0.000 2.426 555 F HA 0.706 5.235 4.527 0.003 0.000 0.348 555 F C 0.883 176.463 175.800 -0.366 0.000 1.124 555 F CA -1.085 56.652 58.000 -0.440 0.000 1.008 555 F CB -0.053 38.758 39.000 -0.314 0.000 1.139 555 F HN 0.569 nan 8.300 nan 0.000 0.452 556 R N 1.151 121.412 120.500 -0.397 0.000 2.995 556 R HA 0.778 5.120 4.340 0.003 0.000 0.287 556 R C -0.528 175.606 176.300 -0.278 0.000 1.168 556 R CA 0.347 56.271 56.100 -0.292 0.000 1.183 556 R CB -0.166 29.993 30.300 -0.236 0.000 1.157 556 R HN 1.235 nan 8.270 nan 0.000 0.577 557 L N 1.078 122.183 121.223 -0.197 0.000 2.596 557 L HA 0.374 4.716 4.340 0.003 0.000 0.265 557 L C -2.426 174.377 176.870 -0.112 0.000 0.962 557 L CA -1.774 52.971 54.840 -0.159 0.000 0.891 557 L CB 2.482 44.422 42.059 -0.197 0.000 1.248 557 L HN 0.693 nan 8.230 nan 0.000 0.410 558 P HA 0.393 nan 4.420 nan 0.000 0.295 558 P C -0.570 176.709 177.300 -0.035 0.000 1.354 558 P CA -0.328 62.743 63.100 -0.048 0.000 0.814 558 P CB 1.289 32.977 31.700 -0.020 0.000 0.935 559 I N 4.116 124.654 120.570 -0.054 0.000 2.243 559 I HA 0.107 4.279 4.170 0.003 0.000 0.289 559 I C 1.325 177.444 176.117 0.003 0.000 1.140 559 I CA -0.057 61.229 61.300 -0.024 0.000 1.289 559 I CB -0.170 37.770 38.000 -0.099 0.000 1.498 559 I HN 0.269 nan 8.210 nan 0.000 0.561 560 K N 3.645 124.057 120.400 0.020 0.000 2.370 560 K HA 0.362 4.684 4.320 0.003 0.000 0.194 560 K C 0.631 177.252 176.600 0.034 0.000 1.070 560 K CA 0.095 56.393 56.287 0.019 0.000 0.998 560 K CB 0.503 33.010 32.500 0.011 0.000 0.911 560 K HN 0.461 nan 8.250 nan 0.000 0.533 561 G N 1.749 110.584 108.800 0.057 0.000 2.509 561 G HA2 0.451 4.413 3.960 0.003 0.000 0.328 561 G HA3 0.451 4.413 3.960 0.003 0.000 0.328 561 G C -0.808 174.152 174.900 0.099 0.000 1.194 561 G CA -0.595 44.548 45.100 0.071 0.000 0.967 561 G HN 0.120 nan 8.290 nan 0.000 0.488 562 V N -0.589 119.382 119.914 0.094 0.000 2.432 562 V HA 0.536 4.658 4.120 0.003 0.000 0.275 562 V C -2.400 173.772 176.094 0.129 0.000 1.043 562 V CA -2.292 60.066 62.300 0.097 0.000 0.925 562 V CB 1.206 33.069 31.823 0.067 0.000 0.985 562 V HN 0.437 nan 8.190 nan 0.000 0.466 563 P HA 0.065 nan 4.420 nan 0.000 0.258 563 P C 0.083 177.471 177.300 0.146 0.000 1.172 563 P CA 0.664 63.890 63.100 0.211 0.000 0.762 563 P CB 0.598 32.433 31.700 0.226 0.000 0.764 564 I N 2.816 123.480 120.570 0.158 0.000 4.312 564 I HA 0.242 4.414 4.170 0.003 0.000 0.324 564 I C 0.423 176.610 176.117 0.117 0.000 1.298 564 I CA 0.509 61.888 61.300 0.131 0.000 1.231 564 I CB 0.463 38.555 38.000 0.154 0.000 1.152 564 I HN 0.287 nan 8.210 nan 0.000 0.421 565 E N 0.387 120.668 120.200 0.134 0.000 2.375 565 E HA 0.422 4.774 4.350 0.003 0.000 0.280 565 E C -2.195 174.492 176.600 0.146 0.000 0.972 565 E CA -0.763 55.710 56.400 0.121 0.000 0.782 565 E CB 1.799 31.560 29.700 0.101 0.000 1.229 565 E HN -0.042 nan 8.360 nan 0.000 0.439 566 L N 3.073 124.378 121.223 0.137 0.000 2.422 566 L HA 0.525 4.867 4.340 0.003 0.000 0.264 566 L C -1.677 175.287 176.870 0.158 0.000 0.984 566 L CA -0.118 54.813 54.840 0.151 0.000 0.819 566 L CB 1.774 43.913 42.059 0.135 0.000 1.330 566 L HN 0.798 nan 8.230 nan 0.000 0.410 567 Q N 3.286 123.209 119.800 0.204 0.000 2.522 567 Q HA 0.813 5.155 4.340 0.003 0.000 0.285 567 Q C -2.212 173.970 176.000 0.304 0.000 0.982 567 Q CA -0.862 55.078 55.803 0.227 0.000 0.805 567 Q CB 2.612 31.471 28.738 0.202 0.000 1.457 567 Q HN 0.605 nan 8.270 nan 0.000 0.394 568 V N 0.454 120.553 119.914 0.308 0.000 3.178 568 V HA 0.642 4.763 4.120 0.003 0.000 0.302 568 V C -2.153 174.152 176.094 0.351 0.000 1.262 568 V CA -0.197 62.313 62.300 0.350 0.000 1.030 568 V CB 2.386 34.413 31.823 0.341 0.000 1.074 568 V HN 1.003 nan 8.190 nan 0.000 0.438 569 E N 4.290 124.712 120.200 0.370 0.000 2.263 569 E HA 0.651 5.003 4.350 0.003 0.000 0.268 569 E C -1.522 175.320 176.600 0.404 0.000 0.884 569 E CA -0.629 56.005 56.400 0.390 0.000 0.766 569 E CB 1.764 31.719 29.700 0.424 0.000 1.196 569 E HN 0.629 nan 8.360 nan 0.000 0.416 570 c N 2.308 121.136 118.600 0.379 0.000 2.913 570 c HA 0.908 5.480 4.570 0.003 0.000 0.322 570 c C -1.218 173.131 174.090 0.431 0.000 1.292 570 c CA -0.421 56.060 56.329 0.253 0.000 1.649 570 c CB 0.757 43.316 42.510 0.082 0.000 2.139 570 c HN 0.871 nan 8.230 nan 0.000 0.475 571 F N -1.094 118.966 119.950 0.182 0.000 2.793 571 F HA 0.528 5.057 4.527 0.003 0.000 0.316 571 F C -0.519 175.437 175.800 0.261 0.000 1.147 571 F CA -0.806 57.314 58.000 0.200 0.000 0.930 571 F CB 0.394 39.514 39.000 0.199 0.000 1.277 571 F HN 0.531 nan 8.300 nan 0.000 0.443 572 T N -1.212 113.548 114.554 0.343 0.000 2.799 572 T HA 0.541 4.893 4.350 0.003 0.000 0.286 572 T C -1.598 173.395 174.700 0.489 0.000 0.973 572 T CA -0.275 62.011 62.100 0.309 0.000 1.035 572 T CB 1.508 70.498 68.868 0.204 0.000 0.932 572 T HN 0.968 nan 8.240 nan 0.000 0.469 573 W N 4.671 126.155 121.300 0.306 0.000 2.728 573 W HA 0.390 5.053 4.660 0.004 0.000 0.324 573 W C -0.471 176.186 176.519 0.230 0.000 1.012 573 W CA -0.442 57.032 57.345 0.215 0.000 1.279 573 W CB 0.653 30.128 29.460 0.024 0.000 1.289 573 W HN 1.013 nan 8.180 nan 0.000 0.418 574 D N 5.365 125.626 120.400 -0.232 0.000 2.697 574 D HA -0.286 4.356 4.640 0.003 0.000 0.238 574 D C 0.637 176.961 176.300 0.040 0.000 1.152 574 D CA 2.230 56.082 54.000 -0.247 0.000 0.666 574 D CB -0.599 39.843 40.800 -0.597 0.000 1.037 574 D HN 0.973 nan 8.370 nan 0.000 0.423 575 Q N -2.457 117.385 119.800 0.070 0.000 2.402 575 Q HA -0.212 4.129 4.340 0.003 0.000 0.156 575 Q C -0.071 175.962 176.000 0.055 0.000 0.563 575 Q CA 1.780 57.614 55.803 0.053 0.000 1.312 575 Q CB -0.641 28.103 28.738 0.011 0.000 1.149 575 Q HN 0.542 nan 8.270 nan 0.000 1.029 576 K N 0.563 121.052 120.400 0.149 0.000 2.245 576 K HA 0.572 4.894 4.320 0.003 0.000 0.234 576 K C -0.507 176.064 176.600 -0.048 0.000 1.021 576 K CA -0.841 55.405 56.287 -0.068 0.000 0.898 576 K CB 1.268 33.559 32.500 -0.350 0.000 1.163 576 K HN -0.038 nan 8.250 nan 0.000 0.459 577 L N 2.893 123.948 121.223 -0.281 0.000 2.297 577 L HA 0.314 4.656 4.340 0.003 0.000 0.277 577 L C -1.550 175.030 176.870 -0.483 0.000 1.040 577 L CA -0.403 54.300 54.840 -0.229 0.000 0.867 577 L CB -0.045 41.949 42.059 -0.109 0.000 1.244 577 L HN 0.590 nan 8.230 nan 0.000 0.433 578 W N 4.296 125.266 121.300 -0.551 0.000 2.313 578 W HA 0.483 5.144 4.660 0.003 0.000 0.328 578 W C -0.046 176.023 176.519 -0.749 0.000 1.197 578 W CA -0.311 56.616 57.345 -0.696 0.000 1.235 578 W CB 1.095 30.050 29.460 -0.841 0.000 1.158 578 W HN 0.452 nan 8.180 nan 0.000 0.578 579 c N 2.865 121.271 118.600 -0.324 0.000 2.599 579 c HA 0.459 5.030 4.570 0.003 0.000 0.354 579 c C -0.020 174.040 174.090 -0.049 0.000 1.092 579 c CA -1.391 54.845 56.329 -0.155 0.000 1.280 579 c CB 0.429 42.773 42.510 -0.277 0.000 1.829 579 c HN 0.654 nan 8.230 nan 0.000 0.454 580 R N 1.994 122.502 120.500 0.014 0.000 2.543 580 R HA 0.506 4.848 4.340 0.003 0.000 0.277 580 R C 0.035 176.273 176.300 -0.104 0.000 1.074 580 R CA 0.609 56.579 56.100 -0.217 0.000 1.076 580 R CB 0.271 30.413 30.300 -0.264 0.000 0.993 580 R HN 0.959 nan 8.270 nan 0.000 0.459 581 H N 0.238 119.099 119.070 -0.349 0.000 2.768 581 H HA 0.489 5.047 4.556 0.003 0.000 0.371 581 H C -1.487 173.510 175.328 -0.551 0.000 1.151 581 H CA -1.078 54.845 56.048 -0.209 0.000 1.165 581 H CB 0.899 30.649 29.762 -0.020 0.000 1.722 581 H HN 0.423 nan 8.280 nan 0.000 0.543 582 F N 1.830 121.903 119.950 0.205 0.000 2.676 582 F HA 0.314 4.843 4.527 0.003 0.000 0.371 582 F C -0.316 175.575 175.800 0.151 0.000 1.141 582 F CA -0.852 57.212 58.000 0.107 0.000 1.133 582 F CB 1.158 40.178 39.000 0.034 0.000 1.376 582 F HN 0.750 nan 8.300 nan 0.000 0.491 583 C N 3.798 123.275 119.300 0.294 0.000 2.401 583 C HA 0.875 5.337 4.460 0.003 0.000 0.365 583 C C -0.380 174.737 174.990 0.211 0.000 1.250 583 C CA -0.394 58.752 59.018 0.212 0.000 2.131 583 C CB 0.770 28.587 27.740 0.128 0.000 2.445 583 C HN 0.658 nan 8.230 nan 0.000 0.550 584 V N 7.877 127.904 119.914 0.189 0.000 2.760 584 V HA 0.727 4.849 4.120 0.003 0.000 0.309 584 V C -1.442 174.764 176.094 0.188 0.000 1.077 584 V CA -0.558 61.855 62.300 0.187 0.000 0.910 584 V CB 1.939 33.867 31.823 0.175 0.000 1.008 584 V HN 0.907 nan 8.190 nan 0.000 0.424 585 L N 4.806 126.140 121.223 0.185 0.000 2.438 585 L HA 0.983 5.325 4.340 0.003 0.000 0.270 585 L C -0.213 176.750 176.870 0.155 0.000 0.972 585 L CA -0.507 54.440 54.840 0.177 0.000 0.831 585 L CB 0.600 42.771 42.059 0.187 0.000 1.273 585 L HN 0.767 nan 8.230 nan 0.000 0.405 593 H N -0.861 118.252 119.070 0.071 0.000 3.056 593 H HA -0.125 4.433 4.556 0.003 0.000 0.254 593 H C 0.256 175.639 175.328 0.091 0.000 1.267 593 H CA 0.226 56.323 56.048 0.081 0.000 1.108 593 H CB -1.381 28.426 29.762 0.076 0.000 1.251 593 H HN 0.532 nan 8.280 nan 0.000 0.356 594 I N 2.074 122.742 120.570 0.163 0.000 2.529 594 I HA 0.138 4.310 4.170 0.003 0.000 0.284 594 I C 0.056 176.273 176.117 0.168 0.000 1.082 594 I CA 0.892 62.279 61.300 0.146 0.000 1.406 594 I CB 0.838 38.904 38.000 0.108 0.000 1.405 594 I HN 0.232 nan 8.210 nan 0.000 0.548 595 T N 7.489 122.147 114.554 0.173 0.000 2.821 595 T HA 0.234 4.586 4.350 0.003 0.000 0.307 595 T C 0.023 174.841 174.700 0.196 0.000 1.034 595 T CA -0.222 61.991 62.100 0.188 0.000 0.953 595 T CB -0.049 68.929 68.868 0.183 0.000 0.968 595 T HN 0.554 nan 8.240 nan 0.000 0.462 596 H N 2.599 121.737 119.070 0.113 0.000 2.544 596 H HA 0.609 5.167 4.556 0.003 0.000 0.365 596 H C -0.158 175.218 175.328 0.081 0.000 1.268 596 H CA 0.039 56.141 56.048 0.090 0.000 1.400 596 H CB 1.103 30.908 29.762 0.070 0.000 1.538 596 H HN 0.711 nan 8.280 nan 0.000 0.597 597 S N 1.646 116.703 115.700 -1.071 0.000 2.606 597 S HA 0.491 4.963 4.470 0.003 0.000 0.290 597 S C -1.078 172.917 174.600 -1.008 0.000 1.103 597 S CA -0.257 57.361 58.200 -0.971 0.000 0.870 597 S CB 1.064 63.820 63.200 -0.740 0.000 1.077 597 S HN 1.084 nan 8.310 nan 0.000 0.448 598 G N 1.114 109.206 108.800 -1.181 0.000 2.788 598 G HA2 0.787 4.749 3.960 0.003 0.000 0.293 598 G HA3 0.787 4.749 3.960 0.003 0.000 0.293 598 G C -1.382 173.093 174.900 -0.707 0.000 1.392 598 G CA -0.579 44.193 45.100 -0.546 0.000 0.810 598 G HN 1.502 nan 8.290 nan 0.000 0.508 599 M N 0.909 120.227 119.600 -0.470 0.000 2.234 599 M HA 0.627 5.109 4.480 0.003 0.000 0.267 599 M C -1.981 174.141 176.300 -0.295 0.000 1.022 599 M CA -0.671 54.386 55.300 -0.405 0.000 0.993 599 M CB 1.817 34.161 32.600 -0.427 0.000 1.836 599 M HN 0.645 nan 8.290 nan 0.000 0.479 600 V N 3.480 123.231 119.914 -0.272 0.000 2.994 600 V HA 1.036 5.158 4.120 0.003 0.000 0.318 600 V C -0.302 175.493 176.094 -0.497 0.000 1.085 600 V CA -0.049 62.086 62.300 -0.275 0.000 0.998 600 V CB 2.226 33.887 31.823 -0.270 0.000 1.063 600 V HN 1.000 nan 8.190 nan 0.000 0.447 601 G N 4.361 112.607 108.800 -0.924 0.000 2.753 601 G HA2 0.557 4.519 3.960 0.003 0.000 0.282 601 G HA3 0.557 4.519 3.960 0.003 0.000 0.282 601 G C -1.039 173.125 174.900 -1.227 0.000 1.512 601 G CA -0.692 43.386 45.100 -1.703 0.000 1.076 601 G HN 0.578 nan 8.290 nan 0.000 0.545 602 M N 0.000 119.051 119.600 -0.915 0.000 2.572 602 M HA 0.000 4.482 4.480 0.003 0.000 0.227 602 M CA 0.000 54.807 55.300 -0.822 0.000 0.988 602 M CB 0.000 32.111 32.600 -0.815 0.000 1.302 602 M HN 0.000 nan 8.290 nan 0.000 0.411