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 3mtf_1_A DATA FIRST_RESID 203 DATA SEQUENCE TVARDITLLE CVGKGRYGEV WRGSWQGENV AVKIFSSRDE KSWFRETELY DATA SEQUENCE NTVMLRHENI LGFIASDMTS RHSSTQLWLI THYHEMGSLY DYLQLTTLDT DATA SEQUENCE VSCLRIVLSI ASGLAHLHIE IFGTQGKPAI AHRDLKSKNI LVKKNGQCCI DATA SEQUENCE ADLGLAVMHS QSTNQLDVGN NPRVGTKRYM APEVLDETIQ VDCFDSYKRV DATA SEQUENCE DIWAFGLVLW EVARRMVSNG IVEDYKPPFY DVVPNDPSFE DMRKVVCVDQ DATA SEQUENCE QRPNIPNRWF SDPTLTSLAK LMKECWYQNP SARLTALRIK KTLTKI 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 203 T HA 0.000 nan 4.350 nan 0.000 0.228 203 T C 0.000 174.699 174.700 -0.002 0.000 1.109 203 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 203 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 204 V N 1.354 121.241 119.914 -0.044 0.000 2.453 204 V HA 0.092 4.210 4.120 -0.002 0.000 0.247 204 V C 3.314 179.361 176.094 -0.078 0.000 1.048 204 V CA 2.107 64.350 62.300 -0.094 0.000 1.049 204 V CB -1.686 29.920 31.823 -0.362 0.000 0.672 204 V HN 1.119 nan 8.190 nan 0.000 0.457 205 A N 0.856 123.612 122.820 -0.107 0.000 1.940 205 A HA -0.340 3.979 4.320 -0.002 0.000 0.221 205 A C 2.530 180.002 177.584 -0.186 0.000 1.190 205 A CA 3.225 55.137 52.037 -0.208 0.000 0.647 205 A CB -0.800 17.890 19.000 -0.517 0.000 0.821 205 A HN 0.562 nan 8.150 nan 0.000 0.457 206 R N -0.263 120.158 120.500 -0.131 0.000 2.189 206 R HA -0.077 4.262 4.340 -0.002 0.000 0.223 206 R C 1.350 177.662 176.300 0.020 0.000 1.092 206 R CA 1.724 57.774 56.100 -0.084 0.000 0.989 206 R CB -1.088 29.172 30.300 -0.068 0.000 0.876 206 R HN 0.651 nan 8.270 nan 0.000 0.457 207 D N -0.537 119.926 120.400 0.105 0.000 2.328 207 D HA 0.204 4.843 4.640 -0.002 0.000 0.221 207 D C -0.095 176.369 176.300 0.273 0.000 1.072 207 D CA 0.132 54.256 54.000 0.207 0.000 0.850 207 D CB 0.155 41.171 40.800 0.360 0.000 0.922 207 D HN 0.484 nan 8.370 nan 0.000 0.516 208 I N 0.486 121.195 120.570 0.233 0.000 2.412 208 I HA 0.160 4.329 4.170 -0.002 0.000 0.296 208 I C 0.052 176.274 176.117 0.176 0.000 0.987 208 I CA -0.338 61.112 61.300 0.251 0.000 1.180 208 I CB 1.923 40.096 38.000 0.290 0.000 1.340 208 I HN -0.357 nan 8.210 nan 0.000 0.455 209 T N 6.949 121.581 114.554 0.130 0.000 2.770 209 T HA 0.441 4.789 4.350 -0.002 0.000 0.297 209 T C -0.004 174.732 174.700 0.059 0.000 0.997 209 T CA -0.522 61.626 62.100 0.079 0.000 0.949 209 T CB 0.360 69.265 68.868 0.062 0.000 0.941 209 T HN 0.269 nan 8.240 nan 0.000 0.457 210 L N 4.548 125.776 121.223 0.007 0.000 2.462 210 L HA 0.240 4.579 4.340 -0.002 0.000 0.272 210 L C 1.099 178.059 176.870 0.150 0.000 1.166 210 L CA -0.133 54.697 54.840 -0.016 0.000 0.880 210 L CB 0.400 42.199 42.059 -0.433 0.000 1.142 210 L HN 0.640 nan 8.230 nan 0.000 0.473 211 L N 2.615 124.001 121.223 0.270 0.000 2.433 211 L HA 0.237 4.576 4.340 -0.002 0.000 0.200 211 L C 0.513 177.545 176.870 0.271 0.000 1.059 211 L CA 0.325 55.288 54.840 0.205 0.000 0.835 211 L CB 0.281 42.389 42.059 0.082 0.000 1.076 211 L HN 0.733 nan 8.230 nan 0.000 0.481 212 E N -1.312 119.056 120.200 0.280 0.000 2.388 212 E HA 0.186 4.535 4.350 -0.002 0.000 0.280 212 E C -1.653 174.643 176.600 -0.505 0.000 1.019 212 E CA -0.896 55.470 56.400 -0.056 0.000 0.806 212 E CB 1.707 31.369 29.700 -0.065 0.000 1.246 212 E HN -0.072 nan 8.360 nan 0.000 0.443 213 C N 2.518 121.189 119.300 -1.049 0.000 2.415 213 C HA 0.456 4.915 4.460 -0.002 0.000 0.369 213 C C 1.309 175.993 174.990 -0.510 0.000 1.279 213 C CA 0.171 58.423 59.018 -1.277 0.000 1.886 213 C CB -0.212 26.723 27.740 -1.341 0.000 2.468 213 C HN 0.615 nan 8.230 nan 0.000 0.553 214 V N 3.909 123.636 119.914 -0.312 0.000 3.578 214 V HA 0.606 4.725 4.120 -0.002 0.000 0.290 214 V C 0.687 176.747 176.094 -0.056 0.000 1.376 214 V CA 0.715 62.956 62.300 -0.098 0.000 1.083 214 V CB -0.470 31.384 31.823 0.051 0.000 0.911 214 V HN 1.209 nan 8.190 nan 0.000 0.433 215 G N -0.040 108.708 108.800 -0.087 0.000 2.596 215 G HA2 0.537 4.495 3.960 -0.002 0.000 0.296 215 G HA3 0.537 4.495 3.960 -0.002 0.000 0.296 215 G C -1.744 173.161 174.900 0.008 0.000 1.513 215 G CA -0.646 44.463 45.100 0.015 0.000 0.851 215 G HN 0.328 nan 8.290 nan 0.000 0.548 216 K N 0.225 120.615 120.400 -0.016 0.000 2.546 216 K HA 0.780 5.099 4.320 -0.002 0.000 0.264 216 K C -0.130 176.294 176.600 -0.293 0.000 0.937 216 K CA -0.091 56.070 56.287 -0.210 0.000 0.833 216 K CB 2.240 34.643 32.500 -0.162 0.000 1.378 216 K HN 1.427 nan 8.250 nan 0.000 0.432 217 G N 1.355 109.763 108.800 -0.654 0.000 2.578 217 G HA2 0.183 4.142 3.960 -0.002 0.000 0.302 217 G HA3 0.183 4.142 3.960 -0.002 0.000 0.302 217 G C -0.509 174.143 174.900 -0.413 0.000 1.243 217 G CA -0.691 44.158 45.100 -0.418 0.000 0.843 217 G HN 0.528 nan 8.290 nan 0.000 0.486 218 R N -0.690 119.709 120.500 -0.168 0.000 2.235 218 R HA 0.007 4.346 4.340 -0.002 0.000 0.213 218 R C 2.142 178.421 176.300 -0.034 0.000 1.059 218 R CA 1.621 57.682 56.100 -0.065 0.000 0.997 218 R CB -0.317 30.004 30.300 0.035 0.000 0.884 218 R HN 0.643 nan 8.270 nan 0.000 0.462 219 Y N -1.448 118.867 120.300 0.026 0.000 2.457 219 Y HA 0.272 4.821 4.550 -0.002 0.000 0.292 219 Y C 1.092 176.982 175.900 -0.018 0.000 1.125 219 Y CA 0.217 58.327 58.100 0.017 0.000 1.254 219 Y CB -0.024 38.415 38.460 -0.034 0.000 1.012 219 Y HN 0.064 nan 8.280 nan 0.000 0.555 220 G N -0.032 108.520 108.800 -0.413 0.000 2.250 220 G HA2 0.004 3.963 3.960 -0.002 0.000 0.196 220 G HA3 0.004 3.963 3.960 -0.002 0.000 0.196 220 G C -1.393 173.226 174.900 -0.468 0.000 1.308 220 G CA -0.424 44.531 45.100 -0.242 0.000 1.207 220 G HN 0.329 nan 8.290 nan 0.000 0.505 221 E N -1.322 118.860 120.200 -0.029 0.000 2.367 221 E HA 0.610 4.959 4.350 -0.002 0.000 0.273 221 E C -1.161 175.585 176.600 0.244 0.000 0.903 221 E CA -0.851 55.603 56.400 0.091 0.000 0.764 221 E CB 3.079 32.904 29.700 0.208 0.000 1.252 221 E HN 0.484 nan 8.360 nan 0.000 0.446 222 V N 1.579 121.608 119.914 0.192 0.000 2.604 222 V HA 0.490 4.609 4.120 -0.002 0.000 0.305 222 V C -1.237 174.901 176.094 0.072 0.000 1.043 222 V CA -0.805 61.593 62.300 0.164 0.000 0.888 222 V CB 1.091 32.982 31.823 0.114 0.000 0.995 222 V HN 0.610 nan 8.190 nan 0.000 0.429 223 W N 2.100 123.377 121.300 -0.038 0.000 2.844 223 W HA 0.649 5.307 4.660 -0.002 0.000 0.340 223 W C 0.108 176.617 176.519 -0.018 0.000 1.093 223 W CA -0.836 56.482 57.345 -0.045 0.000 1.212 223 W CB 1.513 30.895 29.460 -0.130 0.000 1.422 223 W HN 0.386 nan 8.180 nan 0.000 0.515 224 R N 1.668 122.255 120.500 0.144 0.000 2.267 224 R HA 0.571 4.910 4.340 -0.002 0.000 0.319 224 R C 0.214 176.525 176.300 0.018 0.000 1.067 224 R CA 0.120 56.164 56.100 -0.093 0.000 0.936 224 R CB 0.015 30.120 30.300 -0.326 0.000 1.006 224 R HN 0.728 nan 8.270 nan 0.000 0.452 225 G N 1.092 109.877 108.800 -0.024 0.000 2.630 225 G HA2 0.380 4.339 3.960 -0.002 0.000 0.296 225 G HA3 0.380 4.339 3.960 -0.002 0.000 0.296 225 G C -1.280 173.625 174.900 0.008 0.000 1.285 225 G CA -0.718 44.395 45.100 0.022 0.000 0.958 225 G HN 0.616 nan 8.290 nan 0.000 0.479 226 S N -1.108 114.625 115.700 0.056 0.000 2.451 226 S HA 0.635 5.104 4.470 -0.002 0.000 0.301 226 S C -1.458 173.259 174.600 0.195 0.000 1.116 226 S CA -0.720 57.531 58.200 0.085 0.000 1.093 226 S CB 1.720 64.943 63.200 0.037 0.000 1.017 226 S HN 0.726 nan 8.310 nan 0.000 0.482 227 W N 3.523 124.821 121.300 -0.003 0.000 2.683 227 W HA 0.427 5.086 4.660 -0.003 0.000 0.329 227 W C -0.356 176.162 176.519 -0.001 0.000 1.037 227 W CA -0.500 56.850 57.345 0.008 0.000 1.232 227 W CB 1.037 30.507 29.460 0.017 0.000 1.390 227 W HN 0.804 nan 8.180 nan 0.000 0.465 228 Q N 4.012 123.535 119.800 -0.462 0.000 2.457 228 Q HA -0.206 4.133 4.340 -0.002 0.000 0.283 228 Q C 1.172 177.021 176.000 -0.252 0.000 1.234 228 Q CA 2.014 57.495 55.803 -0.537 0.000 0.877 228 Q CB -1.803 26.322 28.738 -1.023 0.000 1.250 228 Q HN 1.530 nan 8.270 nan 0.000 0.481 229 G N -1.091 107.632 108.800 -0.128 0.000 2.189 229 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.267 229 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.267 229 G C -0.024 174.853 174.900 -0.039 0.000 0.975 229 G CA 0.792 45.849 45.100 -0.071 0.000 0.644 229 G HN 0.345 nan 8.290 nan 0.000 0.537 230 E N 0.514 120.706 120.200 -0.013 0.000 2.221 230 E HA 0.398 4.747 4.350 -0.002 0.000 0.268 230 E C -0.024 176.602 176.600 0.044 0.000 0.933 230 E CA -1.143 55.271 56.400 0.023 0.000 0.809 230 E CB 0.621 30.353 29.700 0.053 0.000 1.190 230 E HN 0.177 nan 8.360 nan 0.000 0.406 231 N N 0.772 119.473 118.700 0.002 0.000 2.458 231 N HA 0.134 4.873 4.740 -0.002 0.000 0.258 231 N C -0.147 175.392 175.510 0.048 0.000 1.219 231 N CA 0.057 53.059 53.050 -0.079 0.000 0.902 231 N CB 0.725 39.077 38.487 -0.225 0.000 1.076 231 N HN 0.300 nan 8.380 nan 0.000 0.455 232 V N -1.664 118.270 119.914 0.033 0.000 3.040 232 V HA 0.911 5.030 4.120 -0.002 0.000 0.312 232 V C -0.306 175.868 176.094 0.133 0.000 1.115 232 V CA -1.356 61.018 62.300 0.124 0.000 0.998 232 V CB 1.580 33.466 31.823 0.105 0.000 1.042 232 V HN 0.631 nan 8.190 nan 0.000 0.433 233 A N 2.223 125.172 122.820 0.215 0.000 2.290 233 A HA 0.818 5.137 4.320 -0.002 0.000 0.310 233 A C -0.495 177.134 177.584 0.074 0.000 1.202 233 A CA -0.588 51.585 52.037 0.227 0.000 0.837 233 A CB 1.074 20.220 19.000 0.243 0.000 1.139 233 A HN 1.377 nan 8.150 nan 0.000 0.509 234 V N 3.395 123.332 119.914 0.037 0.000 2.407 234 V HA 0.315 4.434 4.120 -0.002 0.000 0.291 234 V C 0.135 176.187 176.094 -0.070 0.000 1.018 234 V CA -0.653 61.584 62.300 -0.104 0.000 0.842 234 V CB 1.341 32.930 31.823 -0.390 0.000 0.996 234 V HN 0.925 nan 8.190 nan 0.000 0.426 235 K N 5.449 125.838 120.400 -0.019 0.000 2.248 235 K HA 0.586 4.904 4.320 -0.002 0.000 0.281 235 K C -0.911 175.675 176.600 -0.024 0.000 1.054 235 K CA -0.406 55.868 56.287 -0.022 0.000 0.903 235 K CB 0.697 33.158 32.500 -0.065 0.000 1.077 235 K HN 0.650 nan 8.250 nan 0.000 0.474 236 I N 5.952 126.487 120.570 -0.059 0.000 2.328 236 I HA 0.217 4.385 4.170 -0.002 0.000 0.287 236 I C -0.456 175.745 176.117 0.141 0.000 1.012 236 I CA -0.750 60.569 61.300 0.031 0.000 1.195 236 I CB 0.638 38.580 38.000 -0.096 0.000 1.350 236 I HN 0.493 nan 8.210 nan 0.000 0.464 237 F N 4.017 124.081 119.950 0.190 0.000 2.471 237 F HA 0.168 4.694 4.527 -0.002 0.000 0.353 237 F C 1.383 177.260 175.800 0.129 0.000 1.113 237 F CA -0.156 57.963 58.000 0.197 0.000 1.262 237 F CB 0.918 40.046 39.000 0.214 0.000 1.146 237 F HN 0.482 nan 8.300 nan 0.000 0.578 238 S N 0.464 116.317 115.700 0.255 0.000 2.614 238 S HA 0.090 4.559 4.470 -0.002 0.000 0.265 238 S C 1.093 175.798 174.600 0.176 0.000 1.303 238 S CA -0.302 57.995 58.200 0.163 0.000 1.000 238 S CB 1.242 64.501 63.200 0.098 0.000 0.935 238 S HN 0.719 nan 8.310 nan 0.000 0.551 239 S N 0.708 116.473 115.700 0.109 0.000 2.399 239 S HA -0.159 4.309 4.470 -0.002 0.000 0.231 239 S C 1.860 176.513 174.600 0.087 0.000 1.022 239 S CA 0.712 58.960 58.200 0.080 0.000 0.983 239 S CB -0.829 62.400 63.200 0.048 0.000 0.803 239 S HN 0.944 nan 8.310 nan 0.000 0.480 240 R N 0.680 121.237 120.500 0.095 0.000 2.339 240 R HA 0.194 4.533 4.340 -0.002 0.000 0.199 240 R C 0.401 176.780 176.300 0.133 0.000 1.018 240 R CA 1.128 57.284 56.100 0.093 0.000 1.036 240 R CB -1.519 28.826 30.300 0.076 0.000 0.899 240 R HN 0.604 nan 8.270 nan 0.000 0.473 241 D N 0.241 120.757 120.400 0.194 0.000 2.760 241 D HA 0.057 4.696 4.640 -0.002 0.000 0.314 241 D C 1.124 177.615 176.300 0.318 0.000 1.464 241 D CA 0.139 54.304 54.000 0.276 0.000 0.797 241 D CB 0.262 41.285 40.800 0.371 0.000 1.149 241 D HN 0.662 nan 8.370 nan 0.000 0.455 242 E N -0.109 120.205 120.200 0.191 0.000 2.338 242 E HA -0.134 4.214 4.350 -0.002 0.000 0.197 242 E C 1.343 178.055 176.600 0.186 0.000 1.007 242 E CA 0.529 57.008 56.400 0.132 0.000 0.849 242 E CB 0.167 29.894 29.700 0.045 0.000 0.774 242 E HN -0.056 nan 8.360 nan 0.000 0.506 243 K N 0.909 121.405 120.400 0.161 0.000 2.148 243 K HA 0.028 4.347 4.320 -0.002 0.000 0.204 243 K C 2.207 178.926 176.600 0.199 0.000 1.050 243 K CA 1.015 57.398 56.287 0.160 0.000 0.942 243 K CB -0.173 32.380 32.500 0.089 0.000 0.724 243 K HN 0.107 nan 8.250 nan 0.000 0.446 244 S N 0.411 116.238 115.700 0.212 0.000 2.368 244 S HA -0.154 4.314 4.470 -0.002 0.000 0.224 244 S C 1.569 176.224 174.600 0.091 0.000 1.029 244 S CA 1.002 59.343 58.200 0.236 0.000 0.988 244 S CB -0.361 63.096 63.200 0.429 0.000 0.838 244 S HN 0.494 nan 8.310 nan 0.000 0.462 245 W N 1.688 122.624 121.300 -0.606 0.000 2.318 245 W HA -0.240 4.419 4.660 -0.002 0.000 0.313 245 W C 1.866 178.234 176.519 -0.252 0.000 1.221 245 W CA 1.485 58.253 57.345 -0.962 0.000 1.266 245 W CB -0.592 28.075 29.460 -1.322 0.000 1.150 245 W HN 0.280 nan 8.180 nan 0.000 0.496 246 F N 1.415 121.332 119.950 -0.056 0.000 2.102 246 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 246 F C 2.612 178.246 175.800 -0.277 0.000 1.105 246 F CA 2.424 60.305 58.000 -0.198 0.000 1.239 246 F CB -0.759 38.293 39.000 0.086 0.000 0.991 246 F HN -0.224 nan 8.300 nan 0.000 0.474 247 R N 1.062 121.588 120.500 0.043 0.000 2.083 247 R HA -0.165 4.173 4.340 -0.002 0.000 0.237 247 R C 2.190 178.357 176.300 -0.222 0.000 1.137 247 R CA 2.154 58.212 56.100 -0.070 0.000 0.951 247 R CB -0.781 29.528 30.300 0.013 0.000 0.851 247 R HN 0.429 nan 8.270 nan 0.000 0.434 248 E N -1.190 118.895 120.200 -0.190 0.000 2.072 248 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 248 E C 1.799 178.271 176.600 -0.215 0.000 0.985 248 E CA 1.768 58.087 56.400 -0.135 0.000 0.801 248 E CB -0.061 29.694 29.700 0.092 0.000 0.750 248 E HN 0.409 nan 8.360 nan 0.000 0.452 249 T N 1.071 115.355 114.554 -0.450 0.000 2.720 249 T HA -0.215 4.134 4.350 -0.002 0.000 0.268 249 T C 1.803 176.183 174.700 -0.534 0.000 1.037 249 T CA 1.548 63.314 62.100 -0.557 0.000 1.144 249 T CB -0.205 68.072 68.868 -0.985 0.000 0.864 249 T HN 0.280 nan 8.240 nan 0.000 0.444 250 E N 0.287 120.132 120.200 -0.591 0.000 2.051 250 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 250 E C 2.072 178.458 176.600 -0.356 0.000 0.991 250 E CA 0.895 57.001 56.400 -0.491 0.000 0.799 250 E CB -0.136 29.282 29.700 -0.469 0.000 0.748 250 E HN 0.281 nan 8.360 nan 0.000 0.449 251 L N -0.149 120.864 121.223 -0.350 0.000 2.005 251 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 251 L C 2.251 178.894 176.870 -0.379 0.000 1.072 251 L CA 1.502 56.130 54.840 -0.354 0.000 0.744 251 L CB -0.608 41.203 42.059 -0.415 0.000 0.895 251 L HN 0.242 nan 8.230 nan 0.000 0.433 252 Y N -0.514 119.520 120.300 -0.443 0.000 2.293 252 Y HA -0.192 4.356 4.550 -0.002 0.000 0.291 252 Y C 2.344 177.865 175.900 -0.632 0.000 1.137 252 Y CA 1.593 59.314 58.100 -0.631 0.000 1.202 252 Y CB -0.658 37.100 38.460 -1.170 0.000 0.990 252 Y HN 0.319 nan 8.280 nan 0.000 0.537 253 N N -1.600 116.859 118.700 -0.401 0.000 2.395 253 N HA -0.083 4.655 4.740 -0.002 0.000 0.175 253 N C 1.586 176.983 175.510 -0.189 0.000 1.029 253 N CA 1.401 54.276 53.050 -0.293 0.000 0.897 253 N CB 0.037 38.365 38.487 -0.265 0.000 0.991 253 N HN 0.324 nan 8.380 nan 0.000 0.441 254 T N -2.997 111.441 114.554 -0.193 0.000 3.022 254 T HA 0.254 4.602 4.350 -0.002 0.000 0.250 254 T C 0.381 175.010 174.700 -0.119 0.000 1.060 254 T CA -0.144 61.871 62.100 -0.142 0.000 1.013 254 T CB 0.102 68.882 68.868 -0.147 0.000 0.982 254 T HN -0.236 nan 8.240 nan 0.000 0.508 255 V N 2.440 122.274 119.914 -0.134 0.000 2.715 255 V HA 0.583 4.702 4.120 -0.002 0.000 0.310 255 V C -0.211 175.845 176.094 -0.064 0.000 1.054 255 V CA -1.278 60.960 62.300 -0.104 0.000 0.928 255 V CB 1.711 33.454 31.823 -0.134 0.000 1.007 255 V HN 0.456 nan 8.190 nan 0.000 0.437 256 M N 5.819 125.404 119.600 -0.025 0.000 2.455 256 M HA 0.362 4.841 4.480 -0.002 0.000 0.331 256 M C -1.027 175.311 176.300 0.063 0.000 1.481 256 M CA 0.523 55.837 55.300 0.024 0.000 1.362 256 M CB -0.793 31.829 32.600 0.036 0.000 1.564 256 M HN 0.503 nan 8.290 nan 0.000 0.458 257 L N 5.722 126.996 121.223 0.084 0.000 2.679 257 L HA 0.461 4.800 4.340 -0.002 0.000 0.238 257 L C -0.148 176.840 176.870 0.197 0.000 1.330 257 L CA -0.138 54.785 54.840 0.139 0.000 0.935 257 L CB 0.080 42.178 42.059 0.066 0.000 1.243 257 L HN 0.603 nan 8.230 nan 0.000 0.484 258 R N 1.101 121.707 120.500 0.177 0.000 2.387 258 R HA 0.531 4.870 4.340 -0.002 0.000 0.314 258 R C -1.037 175.346 176.300 0.138 0.000 0.958 258 R CA -0.627 55.564 56.100 0.152 0.000 0.846 258 R CB 1.704 32.072 30.300 0.113 0.000 1.147 258 R HN 0.309 nan 8.270 nan 0.000 0.447 259 H N 1.639 120.697 119.070 -0.019 0.000 3.112 259 H HA 0.007 4.562 4.556 -0.002 0.000 0.347 259 H C -0.070 175.223 175.328 -0.060 0.000 1.188 259 H CA -0.330 55.631 56.048 -0.144 0.000 1.240 259 H CB 1.925 31.458 29.762 -0.382 0.000 1.920 259 H HN 0.696 nan 8.280 nan 0.000 0.535 260 E N 2.362 122.312 120.200 -0.417 0.000 2.219 260 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 260 E C -0.033 176.560 176.600 -0.011 0.000 0.998 260 E CA 1.368 57.657 56.400 -0.185 0.000 0.818 260 E CB 0.233 29.770 29.700 -0.273 0.000 0.741 260 E HN 0.530 nan 8.360 nan 0.000 0.477 261 N N -0.658 118.153 118.700 0.185 0.000 2.234 261 N HA 0.234 4.973 4.740 -0.002 0.000 0.227 261 N C -0.717 174.865 175.510 0.121 0.000 1.151 261 N CA -0.180 52.959 53.050 0.147 0.000 0.865 261 N CB 1.042 39.620 38.487 0.152 0.000 1.066 261 N HN -0.033 nan 8.380 nan 0.000 0.515 262 I N 1.077 121.746 120.570 0.166 0.000 2.465 262 I HA 0.210 4.379 4.170 -0.002 0.000 0.291 262 I C -0.514 175.709 176.117 0.176 0.000 1.014 262 I CA -1.250 60.135 61.300 0.141 0.000 1.093 262 I CB 1.813 39.905 38.000 0.154 0.000 1.267 262 I HN -0.048 nan 8.210 nan 0.000 0.431 263 L N 5.799 127.131 121.223 0.181 0.000 2.640 263 L HA 0.160 4.499 4.340 -0.002 0.000 0.280 263 L C 0.657 177.634 176.870 0.179 0.000 1.229 263 L CA 0.538 55.498 54.840 0.200 0.000 0.919 263 L CB -0.037 42.146 42.059 0.206 0.000 1.168 263 L HN 0.700 nan 8.230 nan 0.000 0.496 264 G N 5.240 114.064 108.800 0.039 0.000 2.349 264 G HA2 0.235 4.193 3.960 -0.002 0.000 0.281 264 G HA3 0.235 4.193 3.960 -0.002 0.000 0.281 264 G C -0.683 173.906 174.900 -0.519 0.000 1.182 264 G CA -0.522 44.415 45.100 -0.272 0.000 0.899 264 G HN 0.660 nan 8.290 nan 0.000 0.455 265 F N 3.246 122.814 119.950 -0.636 0.000 2.443 265 F HA 0.456 4.981 4.527 -0.002 0.000 0.353 265 F C 0.945 176.463 175.800 -0.469 0.000 1.101 265 F CA -0.663 56.878 58.000 -0.766 0.000 1.226 265 F CB 0.803 39.135 39.000 -1.113 0.000 1.140 265 F HN 0.324 nan 8.300 nan 0.000 0.557 266 I N 3.381 123.307 120.570 -1.073 0.000 3.136 266 I HA 0.377 4.545 4.170 -0.002 0.000 0.262 266 I C 0.400 175.834 176.117 -1.138 0.000 1.132 266 I CA 0.222 61.025 61.300 -0.829 0.000 1.450 266 I CB 0.087 37.726 38.000 -0.603 0.000 1.315 266 I HN 0.646 nan 8.210 nan 0.000 0.460 267 A N 0.014 121.947 122.820 -1.479 0.000 2.608 267 A HA 0.611 4.929 4.320 -0.002 0.000 0.292 267 A C -1.041 176.216 177.584 -0.544 0.000 1.066 267 A CA -0.315 51.182 52.037 -0.900 0.000 0.676 267 A CB 1.602 20.327 19.000 -0.458 0.000 1.277 267 A HN 0.032 nan 8.150 nan 0.000 0.413 268 S N 0.260 115.978 115.700 0.030 0.000 2.513 268 S HA 0.777 5.246 4.470 -0.002 0.000 0.299 268 S C -1.143 173.619 174.600 0.270 0.000 1.087 268 S CA -0.232 58.108 58.200 0.234 0.000 1.012 268 S CB 1.517 64.833 63.200 0.193 0.000 1.044 268 S HN 0.779 nan 8.310 nan 0.000 0.485 269 D N 1.700 122.345 120.400 0.409 0.000 2.602 269 D HA 0.479 5.118 4.640 -0.002 0.000 0.236 269 D C -1.139 175.260 176.300 0.164 0.000 1.209 269 D CA -0.434 53.698 54.000 0.220 0.000 0.831 269 D CB 1.703 42.531 40.800 0.047 0.000 1.478 269 D HN 0.553 nan 8.370 nan 0.000 0.438 270 M N 1.383 120.976 119.600 -0.011 0.000 2.383 270 M HA 0.519 4.998 4.480 -0.002 0.000 0.325 270 M C -0.666 175.476 176.300 -0.263 0.000 1.092 270 M CA -0.495 54.712 55.300 -0.157 0.000 0.961 270 M CB 2.103 34.635 32.600 -0.113 0.000 1.672 270 M HN 0.346 nan 8.290 nan 0.000 0.438 271 T N 0.330 114.672 114.554 -0.354 0.000 2.792 271 T HA 0.441 4.789 4.350 -0.002 0.000 0.303 271 T C -1.657 172.870 174.700 -0.289 0.000 1.310 271 T CA -0.505 61.353 62.100 -0.404 0.000 1.007 271 T CB 2.078 70.498 68.868 -0.747 0.000 1.335 271 T HN 0.687 nan 8.240 nan 0.000 0.504 272 S N 1.258 116.813 115.700 -0.243 0.000 2.472 272 S HA 0.838 5.307 4.470 -0.002 0.000 0.303 272 S C -1.107 173.394 174.600 -0.165 0.000 1.099 272 S CA -0.618 57.488 58.200 -0.157 0.000 1.077 272 S CB 0.485 63.612 63.200 -0.122 0.000 1.031 272 S HN 0.662 nan 8.310 nan 0.000 0.487 273 R N 2.261 122.693 120.500 -0.114 0.000 2.566 273 R HA 0.222 4.561 4.340 -0.002 0.000 0.271 273 R C -1.035 175.193 176.300 -0.120 0.000 1.071 273 R CA -0.667 55.311 56.100 -0.203 0.000 0.915 273 R CB 0.960 31.170 30.300 -0.151 0.000 1.228 273 R HN 1.081 nan 8.270 nan 0.000 0.449 274 H N 0.504 119.569 119.070 -0.008 0.000 2.655 274 H HA -0.232 4.323 4.556 -0.002 0.000 0.313 274 H C 0.131 175.455 175.328 -0.007 0.000 1.141 274 H CA 1.051 57.097 56.048 -0.003 0.000 1.138 274 H CB -1.417 28.349 29.762 0.008 0.000 1.446 274 H HN 0.928 nan 8.280 nan 0.000 0.415 275 S N -2.253 113.464 115.700 0.028 0.000 3.641 275 S HA -0.224 4.245 4.470 -0.002 0.000 0.346 275 S C 0.336 174.946 174.600 0.017 0.000 1.074 275 S CA 0.804 59.012 58.200 0.013 0.000 1.026 275 S CB -1.714 61.500 63.200 0.024 0.000 0.908 275 S HN 1.734 nan 8.310 nan 0.000 0.479 276 S N -1.212 114.497 115.700 0.015 0.000 2.588 276 S HA 0.723 5.192 4.470 -0.002 0.000 0.269 276 S C -0.462 174.129 174.600 -0.014 0.000 1.157 276 S CA -0.200 58.004 58.200 0.007 0.000 0.824 276 S CB 1.560 64.778 63.200 0.030 0.000 1.126 276 S HN 0.666 nan 8.310 nan 0.000 0.464 277 T N 2.805 117.340 114.554 -0.031 0.000 2.794 277 T HA 0.394 4.742 4.350 -0.002 0.000 0.296 277 T C -0.478 174.192 174.700 -0.049 0.000 0.949 277 T CA -0.174 61.885 62.100 -0.068 0.000 1.101 277 T CB 0.496 69.310 68.868 -0.090 0.000 0.905 277 T HN 0.556 nan 8.240 nan 0.000 0.516 278 Q N 2.462 122.225 119.800 -0.061 0.000 2.312 278 Q HA 0.490 4.829 4.340 -0.002 0.000 0.263 278 Q C -0.782 175.190 176.000 -0.046 0.000 0.995 278 Q CA -0.749 55.079 55.803 0.041 0.000 0.853 278 Q CB 2.135 31.018 28.738 0.243 0.000 1.300 278 Q HN 0.543 nan 8.270 nan 0.000 0.448 279 L N 2.124 123.322 121.223 -0.043 0.000 2.264 279 L HA 0.431 4.770 4.340 -0.002 0.000 0.289 279 L C -0.982 176.114 176.870 0.377 0.000 1.044 279 L CA -0.554 54.102 54.840 -0.307 0.000 0.807 279 L CB 0.417 41.806 42.059 -1.117 0.000 1.192 279 L HN 0.438 nan 8.230 nan 0.000 0.425 280 W N 4.382 125.781 121.300 0.165 0.000 2.666 280 W HA 0.613 5.272 4.660 -0.002 0.000 0.334 280 W C -0.823 176.012 176.519 0.527 0.000 1.051 280 W CA -0.880 56.667 57.345 0.336 0.000 1.224 280 W CB 1.659 31.207 29.460 0.146 0.000 1.405 280 W HN 0.139 nan 8.180 nan 0.000 0.513 281 L N 4.394 126.005 121.223 0.645 0.000 2.349 281 L HA 0.641 4.980 4.340 -0.002 0.000 0.278 281 L C -1.184 175.785 176.870 0.165 0.000 0.996 281 L CA -0.488 54.606 54.840 0.423 0.000 0.825 281 L CB 0.966 43.349 42.059 0.541 0.000 1.243 281 L HN 0.272 nan 8.230 nan 0.000 0.412 282 I N 4.243 124.785 120.570 -0.045 0.000 2.378 282 I HA 0.644 4.812 4.170 -0.002 0.000 0.291 282 I C 0.215 176.133 176.117 -0.333 0.000 0.992 282 I CA -0.063 61.133 61.300 -0.174 0.000 1.154 282 I CB 1.979 39.829 38.000 -0.249 0.000 1.315 282 I HN 0.714 nan 8.210 nan 0.000 0.448 283 T N 0.425 114.867 114.554 -0.187 0.000 2.887 283 T HA 0.507 4.855 4.350 -0.002 0.000 0.292 283 T C -0.201 174.472 174.700 -0.045 0.000 1.087 283 T CA -0.887 61.094 62.100 -0.199 0.000 1.009 283 T CB 0.710 69.523 68.868 -0.091 0.000 1.203 283 T HN 0.517 nan 8.240 nan 0.000 0.518 284 H N -0.196 118.835 119.070 -0.064 0.000 3.016 284 H HA 0.121 4.675 4.556 -0.002 0.000 0.345 284 H C -0.959 174.294 175.328 -0.124 0.000 1.066 284 H CA -0.079 55.916 56.048 -0.088 0.000 1.390 284 H CB 0.230 29.911 29.762 -0.135 0.000 1.344 284 H HN 0.542 nan 8.280 nan 0.000 0.605 285 Y N 3.377 123.598 120.300 -0.131 0.000 2.328 285 Y HA 0.131 4.680 4.550 -0.002 0.000 0.337 285 Y C -0.491 175.203 175.900 -0.344 0.000 1.008 285 Y CA -0.773 57.240 58.100 -0.145 0.000 1.129 285 Y CB 0.433 38.865 38.460 -0.047 0.000 1.185 285 Y HN 0.610 nan 8.280 nan 0.000 0.476 286 H N 6.742 125.480 119.070 -0.553 0.000 2.623 286 H HA 0.110 4.665 4.556 -0.002 0.000 0.299 286 H C 0.706 175.695 175.328 -0.564 0.000 1.052 286 H CA -0.060 55.755 56.048 -0.389 0.000 1.231 286 H CB 1.163 30.796 29.762 -0.214 0.000 1.389 286 H HN 0.892 nan 8.280 nan 0.000 0.469 287 E N 2.376 122.438 120.200 -0.231 0.000 2.268 287 E HA -0.115 4.233 4.350 -0.002 0.000 0.195 287 E C 0.839 177.435 176.600 -0.007 0.000 0.995 287 E CA 0.670 57.042 56.400 -0.046 0.000 0.836 287 E CB 0.176 29.986 29.700 0.184 0.000 0.763 287 E HN 0.309 nan 8.360 nan 0.000 0.491 288 M N 0.929 120.521 119.600 -0.013 0.000 2.557 288 M HA 0.163 4.641 4.480 -0.002 0.000 0.259 288 M C 1.293 177.603 176.300 0.016 0.000 1.086 288 M CA 1.151 56.465 55.300 0.024 0.000 1.096 288 M CB -0.917 31.649 32.600 -0.056 0.000 1.424 288 M HN 0.336 nan 8.290 nan 0.000 0.488 289 G N 0.579 109.349 108.800 -0.051 0.000 2.584 289 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.229 289 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.229 289 G C -0.081 174.800 174.900 -0.031 0.000 1.320 289 G CA -0.061 45.017 45.100 -0.037 0.000 0.891 289 G HN 0.635 nan 8.290 nan 0.000 0.573 290 S N -0.775 114.934 115.700 0.015 0.000 2.632 290 S HA 0.532 5.000 4.470 -0.002 0.000 0.267 290 S C 1.496 176.125 174.600 0.047 0.000 1.276 290 S CA 0.345 58.561 58.200 0.026 0.000 0.998 290 S CB 1.619 64.865 63.200 0.076 0.000 0.953 290 S HN 1.891 nan 8.310 nan 0.000 0.547 291 L N 0.954 122.200 121.223 0.039 0.000 2.083 291 L HA 0.002 4.341 4.340 -0.002 0.000 0.209 291 L C 2.149 179.064 176.870 0.075 0.000 1.083 291 L CA 1.807 56.682 54.840 0.057 0.000 0.752 291 L CB -1.404 40.690 42.059 0.059 0.000 0.899 291 L HN 0.891 nan 8.230 nan 0.000 0.433 292 Y N 0.535 120.810 120.300 -0.043 0.000 2.081 292 Y HA -0.325 4.224 4.550 -0.002 0.000 0.280 292 Y C 2.258 178.016 175.900 -0.237 0.000 1.163 292 Y CA 2.340 60.348 58.100 -0.152 0.000 1.135 292 Y CB -0.353 38.084 38.460 -0.039 0.000 0.970 292 Y HN 0.324 nan 8.280 nan 0.000 0.498 293 D N -1.294 119.084 120.400 -0.037 0.000 2.144 293 D HA -0.204 4.435 4.640 -0.002 0.000 0.200 293 D C 1.914 178.142 176.300 -0.120 0.000 0.978 293 D CA 1.507 55.447 54.000 -0.101 0.000 0.833 293 D CB -0.716 40.112 40.800 0.047 0.000 0.961 293 D HN 0.497 nan 8.370 nan 0.000 0.470 294 Y N 1.365 121.565 120.300 -0.167 0.000 2.163 294 Y HA -0.081 4.467 4.550 -0.003 0.000 0.288 294 Y C 2.204 178.001 175.900 -0.172 0.000 1.136 294 Y CA 1.145 59.165 58.100 -0.134 0.000 1.147 294 Y CB -0.348 38.058 38.460 -0.090 0.000 0.987 294 Y HN -0.122 nan 8.280 nan 0.000 0.509 295 L N 0.049 121.202 121.223 -0.116 0.000 2.129 295 L HA -0.310 4.029 4.340 -0.002 0.000 0.212 295 L C 2.297 178.991 176.870 -0.293 0.000 1.087 295 L CA 1.682 56.398 54.840 -0.207 0.000 0.757 295 L CB -0.562 41.386 42.059 -0.185 0.000 0.896 295 L HN 0.383 nan 8.230 nan 0.000 0.434 296 Q N -0.496 119.061 119.800 -0.405 0.000 2.245 296 Q HA -0.071 4.267 4.340 -0.002 0.000 0.201 296 Q C 2.070 177.942 176.000 -0.213 0.000 0.955 296 Q CA 0.901 56.528 55.803 -0.294 0.000 0.870 296 Q CB 0.138 28.665 28.738 -0.353 0.000 0.945 296 Q HN 0.546 nan 8.270 nan 0.000 0.461 297 L N -0.746 120.325 121.223 -0.254 0.000 2.567 297 L HA 0.175 4.514 4.340 -0.002 0.000 0.225 297 L C 0.800 177.507 176.870 -0.272 0.000 1.119 297 L CA 0.193 54.898 54.840 -0.225 0.000 0.871 297 L CB 0.720 42.662 42.059 -0.195 0.000 1.036 297 L HN -0.039 nan 8.230 nan 0.000 0.459 298 T N -0.843 113.500 114.554 -0.352 0.000 2.853 298 T HA 0.403 4.752 4.350 -0.002 0.000 0.311 298 T C -0.333 174.223 174.700 -0.240 0.000 1.307 298 T CA -0.441 61.465 62.100 -0.323 0.000 1.019 298 T CB 1.658 70.249 68.868 -0.462 0.000 1.264 298 T HN 0.120 nan 8.240 nan 0.000 0.497 299 T N 1.543 115.999 114.554 -0.163 0.000 2.881 299 T HA 0.802 5.151 4.350 -0.002 0.000 0.278 299 T C -0.222 174.417 174.700 -0.102 0.000 0.982 299 T CA -0.823 61.206 62.100 -0.118 0.000 0.989 299 T CB 0.580 69.395 68.868 -0.089 0.000 1.058 299 T HN 0.523 nan 8.240 nan 0.000 0.529 300 L N 1.398 122.574 121.223 -0.079 0.000 2.354 300 L HA 0.550 4.889 4.340 -0.002 0.000 0.269 300 L C -0.282 176.551 176.870 -0.063 0.000 1.005 300 L CA -1.287 53.520 54.840 -0.055 0.000 0.819 300 L CB 1.908 43.940 42.059 -0.044 0.000 1.311 300 L HN 0.852 nan 8.230 nan 0.000 0.423 301 D N -0.637 119.734 120.400 -0.049 0.000 2.466 301 D HA 0.182 4.821 4.640 -0.002 0.000 0.262 301 D C 0.784 177.045 176.300 -0.064 0.000 1.177 301 D CA -0.524 53.443 54.000 -0.055 0.000 1.035 301 D CB 0.670 41.445 40.800 -0.041 0.000 1.105 301 D HN 0.460 nan 8.370 nan 0.000 0.551 302 T N -0.300 114.213 114.554 -0.068 0.000 2.684 302 T HA -0.115 4.233 4.350 -0.002 0.000 0.267 302 T C 1.873 176.535 174.700 -0.063 0.000 1.036 302 T CA 1.515 63.569 62.100 -0.078 0.000 1.148 302 T CB -0.336 68.490 68.868 -0.070 0.000 0.863 302 T HN 0.303 nan 8.240 nan 0.000 0.436 303 V N 1.163 121.050 119.914 -0.046 0.000 2.407 303 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 303 V C 2.699 178.775 176.094 -0.031 0.000 1.055 303 V CA 1.735 64.014 62.300 -0.036 0.000 1.049 303 V CB -0.663 31.144 31.823 -0.026 0.000 0.662 303 V HN 0.421 nan 8.190 nan 0.000 0.455 304 S N -1.480 114.204 115.700 -0.026 0.000 2.387 304 S HA -0.204 4.264 4.470 -0.002 0.000 0.226 304 S C 2.012 176.603 174.600 -0.016 0.000 1.026 304 S CA 1.447 59.641 58.200 -0.009 0.000 0.972 304 S CB -0.447 62.761 63.200 0.013 0.000 0.814 304 S HN 0.744 nan 8.310 nan 0.000 0.477 305 C N 1.458 120.734 119.300 -0.041 0.000 2.453 305 C HA 0.085 4.543 4.460 -0.002 0.000 0.277 305 C C 2.382 177.336 174.990 -0.061 0.000 1.262 305 C CA 0.476 59.456 59.018 -0.063 0.000 1.718 305 C CB -1.479 26.192 27.740 -0.115 0.000 2.031 305 C HN 0.548 nan 8.230 nan 0.000 0.480 306 L N 0.231 121.417 121.223 -0.062 0.000 2.056 306 L HA -0.065 4.273 4.340 -0.002 0.000 0.207 306 L C 2.998 179.850 176.870 -0.030 0.000 1.078 306 L CA 1.533 56.341 54.840 -0.053 0.000 0.749 306 L CB -0.815 41.212 42.059 -0.052 0.000 0.901 306 L HN 0.361 nan 8.230 nan 0.000 0.433 307 R N 0.549 121.032 120.500 -0.028 0.000 2.096 307 R HA -0.222 4.117 4.340 -0.002 0.000 0.240 307 R C 2.291 178.579 176.300 -0.021 0.000 1.139 307 R CA 1.855 57.941 56.100 -0.023 0.000 0.952 307 R CB -0.335 29.949 30.300 -0.027 0.000 0.854 307 R HN 0.261 nan 8.270 nan 0.000 0.436 308 I N 0.147 120.704 120.570 -0.021 0.000 2.142 308 I HA -0.285 3.883 4.170 -0.002 0.000 0.240 308 I C 2.339 178.469 176.117 0.021 0.000 1.078 308 I CA 1.513 62.804 61.300 -0.015 0.000 1.343 308 I CB -0.243 37.754 38.000 -0.006 0.000 1.046 308 I HN 0.173 nan 8.210 nan 0.000 0.405 309 V N -1.387 118.543 119.914 0.026 0.000 2.548 309 V HA -0.147 3.971 4.120 -0.002 0.000 0.249 309 V C 2.281 178.447 176.094 0.120 0.000 1.055 309 V CA 1.147 63.497 62.300 0.083 0.000 1.065 309 V CB -0.723 31.102 31.823 0.004 0.000 0.681 309 V HN 0.348 nan 8.190 nan 0.000 0.462 310 L N 2.339 123.594 121.223 0.054 0.000 2.156 310 L HA -0.005 4.333 4.340 -0.002 0.000 0.208 310 L C 2.661 179.555 176.870 0.041 0.000 1.095 310 L CA 2.269 57.140 54.840 0.051 0.000 0.770 310 L CB -0.656 41.415 42.059 0.020 0.000 0.914 310 L HN 0.654 nan 8.230 nan 0.000 0.439 311 S N -1.449 114.263 115.700 0.020 0.000 2.425 311 S HA -0.038 4.431 4.470 -0.002 0.000 0.225 311 S C 2.040 176.628 174.600 -0.021 0.000 1.024 311 S CA 0.843 59.044 58.200 0.002 0.000 0.951 311 S CB -0.706 62.481 63.200 -0.021 0.000 0.796 311 S HN 0.449 nan 8.310 nan 0.000 0.498 312 I N 2.377 122.937 120.570 -0.017 0.000 2.179 312 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 312 I C 3.054 179.003 176.117 -0.280 0.000 1.088 312 I CA 1.288 62.515 61.300 -0.121 0.000 1.357 312 I CB -0.597 37.392 38.000 -0.017 0.000 1.051 312 I HN 0.433 nan 8.210 nan 0.000 0.409 313 A N -0.480 122.279 122.820 -0.101 0.000 2.015 313 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 313 A C 2.462 179.982 177.584 -0.107 0.000 1.163 313 A CA 1.936 53.903 52.037 -0.117 0.000 0.646 313 A CB -0.562 18.577 19.000 0.231 0.000 0.806 313 A HN 0.395 nan 8.150 nan 0.000 0.448 314 S N -0.490 115.184 115.700 -0.043 0.000 2.357 314 S HA 0.021 4.490 4.470 -0.002 0.000 0.221 314 S C 2.114 176.669 174.600 -0.075 0.000 1.031 314 S CA 1.585 59.785 58.200 -0.000 0.000 0.982 314 S CB -0.734 62.515 63.200 0.081 0.000 0.853 314 S HN 0.649 nan 8.310 nan 0.000 0.458 315 G N 1.762 110.504 108.800 -0.097 0.000 2.476 315 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 315 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 315 G C 1.402 176.166 174.900 -0.227 0.000 1.164 315 G CA 1.322 46.311 45.100 -0.184 0.000 0.768 315 G HN 0.503 nan 8.290 nan 0.000 0.560 316 L N 1.116 122.155 121.223 -0.307 0.000 2.072 316 L HA 0.317 4.656 4.340 -0.002 0.000 0.205 316 L C 3.116 179.748 176.870 -0.396 0.000 1.079 316 L CA 1.851 56.432 54.840 -0.431 0.000 0.752 316 L CB -0.802 40.867 42.059 -0.650 0.000 0.906 316 L HN 0.246 nan 8.230 nan 0.000 0.436 317 A N -1.119 121.556 122.820 -0.241 0.000 1.883 317 A HA -0.348 3.971 4.320 -0.002 0.000 0.217 317 A C 2.302 179.855 177.584 -0.053 0.000 1.186 317 A CA 2.031 54.009 52.037 -0.099 0.000 0.624 317 A CB -1.162 17.823 19.000 -0.025 0.000 0.822 317 A HN 0.693 nan 8.150 nan 0.000 0.444 318 H N -0.401 118.550 119.070 -0.198 0.000 2.387 318 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 318 H C 1.740 176.985 175.328 -0.138 0.000 1.099 318 H CA 1.971 57.883 56.048 -0.226 0.000 1.315 318 H CB -0.210 29.220 29.762 -0.554 0.000 1.380 318 H HN 0.396 nan 8.280 nan 0.000 0.513 319 L N -1.042 120.120 121.223 -0.102 0.000 2.072 319 L HA -0.158 4.181 4.340 -0.002 0.000 0.205 319 L C 2.288 179.217 176.870 0.098 0.000 1.079 319 L CA 1.390 56.211 54.840 -0.032 0.000 0.752 319 L CB -0.423 41.654 42.059 0.029 0.000 0.906 319 L HN 0.501 nan 8.230 nan 0.000 0.436 320 H N -0.852 118.208 119.070 -0.017 0.000 2.462 320 H HA 0.072 4.627 4.556 -0.002 0.000 0.292 320 H C 0.548 175.913 175.328 0.061 0.000 1.049 320 H CA -0.029 56.065 56.048 0.077 0.000 1.334 320 H CB 0.414 30.206 29.762 0.050 0.000 1.404 320 H HN 0.197 nan 8.280 nan 0.000 0.544 321 I N 2.015 122.623 120.570 0.063 0.000 2.342 321 I HA -0.010 4.159 4.170 -0.002 0.000 0.291 321 I C 0.337 176.359 176.117 -0.158 0.000 1.010 321 I CA -0.171 61.106 61.300 -0.039 0.000 1.308 321 I CB 1.481 39.445 38.000 -0.060 0.000 1.400 321 I HN 0.174 nan 8.210 nan 0.000 0.488 322 E N 7.415 127.496 120.200 -0.198 0.000 2.290 322 E HA 0.308 4.657 4.350 -0.002 0.000 0.277 322 E C -1.000 175.316 176.600 -0.475 0.000 1.035 322 E CA -0.283 55.914 56.400 -0.338 0.000 0.873 322 E CB 0.731 30.200 29.700 -0.386 0.000 1.029 322 E HN 0.438 nan 8.360 nan 0.000 0.419 323 I N 4.813 125.139 120.570 -0.407 0.000 2.441 323 I HA 0.277 4.445 4.170 -0.002 0.000 0.295 323 I C -0.457 175.477 176.117 -0.305 0.000 0.994 323 I CA -0.880 60.220 61.300 -0.333 0.000 1.144 323 I CB 0.852 38.756 38.000 -0.160 0.000 1.314 323 I HN 0.472 nan 8.210 nan 0.000 0.445 324 F N 2.947 122.886 119.950 -0.018 0.000 2.380 324 F HA 0.769 5.295 4.527 -0.002 0.000 0.321 324 F C 1.078 176.870 175.800 -0.012 0.000 1.103 324 F CA -0.167 57.821 58.000 -0.020 0.000 1.067 324 F CB 1.080 40.071 39.000 -0.015 0.000 1.265 324 F HN 0.698 nan 8.300 nan 0.000 0.517 325 G N 0.555 109.499 108.800 0.241 0.000 2.451 325 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.208 325 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.208 325 G C 0.495 175.438 174.900 0.072 0.000 1.248 325 G CA -0.148 45.022 45.100 0.117 0.000 0.989 325 G HN 0.887 nan 8.290 nan 0.000 0.559 326 T N 0.267 114.851 114.554 0.050 0.000 3.088 326 T HA 0.075 4.423 4.350 -0.002 0.000 0.259 326 T C 2.133 176.854 174.700 0.035 0.000 1.122 326 T CA 2.201 64.322 62.100 0.035 0.000 1.095 326 T CB -0.312 68.572 68.868 0.027 0.000 0.930 326 T HN 0.744 nan 8.240 nan 0.000 0.508 327 Q N -0.703 119.124 119.800 0.045 0.000 2.391 327 Q HA 0.324 4.662 4.340 -0.002 0.000 0.211 327 Q C 1.583 177.607 176.000 0.041 0.000 0.908 327 Q CA 0.174 56.004 55.803 0.046 0.000 0.920 327 Q CB 0.043 28.813 28.738 0.053 0.000 1.056 327 Q HN 0.395 nan 8.270 nan 0.000 0.523 328 G N 1.896 110.715 108.800 0.031 0.000 2.714 328 G HA2 0.463 4.422 3.960 -0.002 0.000 0.197 328 G HA3 0.463 4.422 3.960 -0.002 0.000 0.197 328 G C -0.913 173.967 174.900 -0.033 0.000 1.449 328 G CA -0.468 44.631 45.100 -0.002 0.000 1.065 328 G HN 0.275 nan 8.290 nan 0.000 0.575 329 K N -0.764 119.584 120.400 -0.087 0.000 2.598 329 K HA 0.362 4.680 4.320 -0.002 0.000 0.271 329 K C -3.285 173.217 176.600 -0.163 0.000 0.947 329 K CA -1.501 54.715 56.287 -0.118 0.000 0.854 329 K CB 2.305 34.720 32.500 -0.143 0.000 1.401 329 K HN 0.319 nan 8.250 nan 0.000 0.415 330 P HA 0.026 nan 4.420 nan 0.000 0.273 330 P C -0.407 176.772 177.300 -0.202 0.000 1.250 330 P CA -0.291 62.697 63.100 -0.187 0.000 0.793 330 P CB 0.446 32.038 31.700 -0.180 0.000 1.011 331 A N 1.355 124.033 122.820 -0.235 0.000 2.511 331 A HA 0.374 4.693 4.320 -0.002 0.000 0.242 331 A C 0.261 177.774 177.584 -0.118 0.000 1.069 331 A CA 0.102 52.025 52.037 -0.191 0.000 0.763 331 A CB -0.878 17.921 19.000 -0.335 0.000 1.001 331 A HN 0.441 nan 8.150 nan 0.000 0.498 332 I N 1.492 122.159 120.570 0.162 0.000 2.499 332 I HA 0.524 4.693 4.170 -0.002 0.000 0.288 332 I C 0.332 176.689 176.117 0.400 0.000 1.048 332 I CA -0.336 61.101 61.300 0.227 0.000 1.062 332 I CB 2.103 40.135 38.000 0.053 0.000 1.238 332 I HN 0.712 nan 8.210 nan 0.000 0.426 333 A N 4.351 127.380 122.820 0.348 0.000 2.312 333 A HA 0.413 4.732 4.320 -0.002 0.000 0.328 333 A C 0.382 178.060 177.584 0.158 0.000 1.158 333 A CA -0.368 51.778 52.037 0.181 0.000 0.821 333 A CB 0.741 19.697 19.000 -0.074 0.000 1.170 333 A HN 0.902 nan 8.150 nan 0.000 0.490 334 H N 1.233 120.373 119.070 0.116 0.000 2.306 334 H HA 0.017 4.572 4.556 -0.002 0.000 0.307 334 H C 0.594 175.955 175.328 0.056 0.000 1.061 334 H CA 1.889 57.972 56.048 0.059 0.000 1.359 334 H CB 0.122 29.910 29.762 0.044 0.000 1.407 334 H HN 0.901 nan 8.280 nan 0.000 0.517 335 R N -0.634 120.050 120.500 0.307 0.000 3.840 335 R HA -0.167 4.172 4.340 -0.002 0.000 0.464 335 R C -0.566 175.898 176.300 0.273 0.000 0.986 335 R CA 1.144 57.389 56.100 0.242 0.000 1.305 335 R CB -1.494 28.884 30.300 0.130 0.000 1.950 335 R HN 0.332 nan 8.270 nan 0.000 0.526 336 D N 0.179 120.861 120.400 0.471 0.000 3.078 336 D HA 0.174 4.813 4.640 -0.002 0.000 0.363 336 D C -1.143 175.254 176.300 0.163 0.000 1.391 336 D CA -0.411 53.764 54.000 0.292 0.000 0.754 336 D CB 0.417 41.333 40.800 0.194 0.000 1.238 336 D HN 0.021 nan 8.370 nan 0.000 0.500 337 L N 2.120 123.345 121.223 0.003 0.000 2.367 337 L HA 0.463 4.802 4.340 -0.002 0.000 0.275 337 L C -0.063 176.658 176.870 -0.247 0.000 1.129 337 L CA 0.675 55.344 54.840 -0.284 0.000 0.839 337 L CB 0.120 42.055 42.059 -0.207 0.000 1.133 337 L HN 0.268 nan 8.230 nan 0.000 0.453 338 K N 0.540 120.760 120.400 -0.301 0.000 2.772 338 K HA 0.259 4.578 4.320 -0.002 0.000 0.292 338 K C 0.195 176.710 176.600 -0.142 0.000 1.049 338 K CA -0.137 55.854 56.287 -0.494 0.000 0.846 338 K CB 0.298 32.133 32.500 -1.109 0.000 1.514 338 K HN 0.267 nan 8.250 nan 0.000 0.373 339 S N 0.085 115.822 115.700 0.061 0.000 2.423 339 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 339 S C 1.281 175.951 174.600 0.117 0.000 1.014 339 S CA 0.814 59.123 58.200 0.183 0.000 0.965 339 S CB -0.384 63.046 63.200 0.384 0.000 0.785 339 S HN 0.586 nan 8.310 nan 0.000 0.495 340 K N 1.296 121.711 120.400 0.025 0.000 2.362 340 K HA 0.109 4.428 4.320 -0.002 0.000 0.200 340 K C 0.441 177.011 176.600 -0.049 0.000 1.046 340 K CA 0.778 57.040 56.287 -0.042 0.000 0.952 340 K CB -0.158 32.245 32.500 -0.163 0.000 0.753 340 K HN 0.298 nan 8.250 nan 0.000 0.466 341 N N 0.556 119.218 118.700 -0.063 0.000 2.321 341 N HA 0.196 4.935 4.740 -0.002 0.000 0.242 341 N C -0.787 174.695 175.510 -0.046 0.000 1.141 341 N CA 0.224 53.246 53.050 -0.047 0.000 0.864 341 N CB 0.592 39.065 38.487 -0.023 0.000 1.100 341 N HN 0.077 nan 8.380 nan 0.000 0.510 342 I N 0.873 121.419 120.570 -0.040 0.000 2.533 342 I HA 0.341 4.510 4.170 -0.002 0.000 0.290 342 I C -0.634 175.446 176.117 -0.061 0.000 1.056 342 I CA -0.665 60.602 61.300 -0.053 0.000 1.057 342 I CB 2.224 40.200 38.000 -0.042 0.000 1.240 342 I HN -0.318 nan 8.210 nan 0.000 0.423 343 L N 5.956 127.112 121.223 -0.113 0.000 2.331 343 L HA 0.609 4.947 4.340 -0.002 0.000 0.275 343 L C -0.503 176.214 176.870 -0.254 0.000 1.022 343 L CA -1.081 53.662 54.840 -0.163 0.000 0.812 343 L CB 2.038 43.989 42.059 -0.179 0.000 1.257 343 L HN 0.242 nan 8.230 nan 0.000 0.435 344 V N 2.362 122.116 119.914 -0.267 0.000 2.407 344 V HA 0.319 4.438 4.120 -0.002 0.000 0.278 344 V C 0.133 176.049 176.094 -0.297 0.000 1.037 344 V CA -0.780 61.302 62.300 -0.363 0.000 0.900 344 V CB 1.348 32.781 31.823 -0.650 0.000 0.983 344 V HN 0.664 nan 8.190 nan 0.000 0.459 345 K N 2.754 122.996 120.400 -0.264 0.000 2.109 345 K HA 0.428 4.747 4.320 -0.002 0.000 0.243 345 K C 0.801 177.348 176.600 -0.089 0.000 1.006 345 K CA -0.703 55.514 56.287 -0.116 0.000 0.917 345 K CB 1.235 33.673 32.500 -0.103 0.000 1.081 345 K HN 0.425 nan 8.250 nan 0.000 0.468 346 K N 0.842 121.234 120.400 -0.013 0.000 2.211 346 K HA -0.127 4.192 4.320 -0.002 0.000 0.203 346 K C 1.206 177.793 176.600 -0.021 0.000 1.050 346 K CA 1.371 57.651 56.287 -0.010 0.000 0.945 346 K CB -0.069 32.441 32.500 0.016 0.000 0.732 346 K HN 0.503 nan 8.250 nan 0.000 0.451 347 N N -0.240 118.444 118.700 -0.027 0.000 2.461 347 N HA -0.017 4.722 4.740 -0.002 0.000 0.188 347 N C 0.979 176.464 175.510 -0.041 0.000 1.134 347 N CA 1.042 54.075 53.050 -0.027 0.000 0.878 347 N CB 0.464 38.937 38.487 -0.024 0.000 0.972 347 N HN 0.235 nan 8.380 nan 0.000 0.456 348 G N -1.046 107.712 108.800 -0.070 0.000 2.217 348 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.246 348 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.246 348 G C -0.136 174.702 174.900 -0.103 0.000 0.990 348 G CA 0.127 45.176 45.100 -0.084 0.000 0.627 348 G HN 0.488 nan 8.290 nan 0.000 0.522 349 Q N -0.330 119.412 119.800 -0.096 0.000 2.317 349 Q HA 0.577 4.916 4.340 -0.002 0.000 0.229 349 Q C 0.140 176.053 176.000 -0.144 0.000 0.984 349 Q CA 0.090 55.835 55.803 -0.096 0.000 0.911 349 Q CB 1.401 30.096 28.738 -0.072 0.000 1.217 349 Q HN 0.408 nan 8.270 nan 0.000 0.501 350 C N 0.448 119.670 119.300 -0.129 0.000 2.505 350 C HA 0.762 5.220 4.460 -0.002 0.000 0.358 350 C C 0.119 175.021 174.990 -0.146 0.000 1.226 350 C CA -0.858 58.062 59.018 -0.164 0.000 1.900 350 C CB 0.722 28.387 27.740 -0.124 0.000 2.306 350 C HN 0.984 nan 8.230 nan 0.000 0.512 351 C N 0.045 119.237 119.300 -0.180 0.000 2.898 351 C HA 0.800 5.259 4.460 -0.002 0.000 0.304 351 C C -0.742 174.201 174.990 -0.078 0.000 1.237 351 C CA -0.845 58.108 59.018 -0.107 0.000 1.529 351 C CB -0.452 27.223 27.740 -0.109 0.000 2.021 351 C HN 0.808 nan 8.230 nan 0.000 0.474 352 I N 2.509 123.060 120.570 -0.031 0.000 2.396 352 I HA 0.599 4.768 4.170 -0.002 0.000 0.292 352 I C 0.714 176.874 176.117 0.070 0.000 0.999 352 I CA 0.194 61.481 61.300 -0.022 0.000 1.310 352 I CB 1.354 39.319 38.000 -0.057 0.000 1.404 352 I HN 1.029 nan 8.210 nan 0.000 0.496 353 A N 4.057 126.936 122.820 0.098 0.000 2.423 353 A HA 0.657 4.975 4.320 -0.002 0.000 0.304 353 A C -0.661 177.043 177.584 0.201 0.000 1.104 353 A CA -0.386 51.736 52.037 0.142 0.000 0.757 353 A CB 1.281 20.329 19.000 0.081 0.000 1.313 353 A HN 0.785 nan 8.150 nan 0.000 0.423 354 D N 0.032 120.522 120.400 0.150 0.000 3.975 354 D HA -0.117 4.522 4.640 -0.002 0.000 0.251 354 D C -0.423 175.823 176.300 -0.090 0.000 1.046 354 D CA 0.552 54.597 54.000 0.076 0.000 1.135 354 D CB -1.344 39.484 40.800 0.046 0.000 0.911 354 D HN 0.478 nan 8.370 nan 0.000 0.415 355 L N 1.744 122.907 121.223 -0.101 0.000 2.672 355 L HA 0.284 4.623 4.340 -0.002 0.000 0.236 355 L C 2.466 179.232 176.870 -0.173 0.000 1.186 355 L CA 0.369 55.057 54.840 -0.254 0.000 0.977 355 L CB -0.062 41.802 42.059 -0.325 0.000 1.203 355 L HN 0.452 nan 8.230 nan 0.000 0.448 356 G N 0.221 108.976 108.800 -0.075 0.000 2.470 356 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.220 356 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.220 356 G C 1.328 176.221 174.900 -0.012 0.000 1.121 356 G CA 0.443 45.558 45.100 0.025 0.000 0.766 356 G HN 0.395 nan 8.290 nan 0.000 0.553 357 L N 0.361 121.533 121.223 -0.086 0.000 2.906 357 L HA 0.428 4.767 4.340 -0.002 0.000 0.255 357 L C 1.380 178.185 176.870 -0.110 0.000 1.166 357 L CA -0.589 54.214 54.840 -0.063 0.000 0.977 357 L CB 0.432 42.476 42.059 -0.026 0.000 1.313 357 L HN 0.189 nan 8.230 nan 0.000 0.549 358 A N 0.552 123.281 122.820 -0.152 0.000 2.483 358 A HA 0.420 4.739 4.320 -0.002 0.000 0.238 358 A C -0.179 177.338 177.584 -0.112 0.000 1.070 358 A CA 0.240 52.191 52.037 -0.144 0.000 0.770 358 A CB 0.447 19.344 19.000 -0.172 0.000 1.008 358 A HN 0.017 nan 8.150 nan 0.000 0.497 359 V N 3.358 123.224 119.914 -0.081 0.000 2.735 359 V HA 0.568 4.686 4.120 -0.002 0.000 0.310 359 V C -0.026 176.116 176.094 0.080 0.000 1.061 359 V CA -0.325 61.931 62.300 -0.073 0.000 0.913 359 V CB 1.793 33.448 31.823 -0.279 0.000 1.005 359 V HN 0.978 nan 8.190 nan 0.000 0.428 360 M N 4.256 123.865 119.600 0.015 0.000 2.591 360 M HA 0.605 5.083 4.480 -0.002 0.000 0.306 360 M C -1.080 175.099 176.300 -0.202 0.000 1.190 360 M CA -0.604 54.641 55.300 -0.092 0.000 0.889 360 M CB 2.370 34.899 32.600 -0.118 0.000 1.728 360 M HN 0.746 nan 8.290 nan 0.000 0.458 361 H N 0.916 119.620 119.070 -0.609 0.000 2.894 361 H HA 0.649 5.204 4.556 -0.002 0.000 0.367 361 H C -1.951 173.137 175.328 -0.400 0.000 1.144 361 H CA -0.453 55.248 56.048 -0.579 0.000 1.180 361 H CB 1.978 31.133 29.762 -1.012 0.000 1.758 361 H HN 0.800 nan 8.280 nan 0.000 0.541 362 S N 3.231 118.462 115.700 -0.781 0.000 2.536 362 S HA 0.226 4.695 4.470 -0.002 0.000 0.287 362 S C 0.489 174.779 174.600 -0.516 0.000 1.101 362 S CA -0.916 57.008 58.200 -0.460 0.000 0.950 362 S CB 2.709 65.769 63.200 -0.235 0.000 1.056 362 S HN 0.767 nan 8.310 nan 0.000 0.481 363 Q N 1.327 121.048 119.800 -0.132 0.000 2.187 363 Q HA -0.009 4.330 4.340 -0.002 0.000 0.199 363 Q C 1.868 177.867 176.000 -0.001 0.000 0.957 363 Q CA 1.220 57.036 55.803 0.021 0.000 0.857 363 Q CB -0.176 28.703 28.738 0.234 0.000 0.929 363 Q HN 0.801 nan 8.270 nan 0.000 0.453 364 S N 0.460 116.154 115.700 -0.010 0.000 2.368 364 S HA -0.181 4.288 4.470 -0.002 0.000 0.226 364 S C 2.068 176.639 174.600 -0.048 0.000 1.044 364 S CA 1.974 60.148 58.200 -0.043 0.000 1.062 364 S CB -0.450 62.717 63.200 -0.054 0.000 0.931 364 S HN 0.628 nan 8.310 nan 0.000 0.440 365 T N -1.360 113.150 114.554 -0.074 0.000 3.044 365 T HA 0.211 4.560 4.350 -0.002 0.000 0.250 365 T C 0.643 175.300 174.700 -0.072 0.000 1.081 365 T CA 0.483 62.542 62.100 -0.069 0.000 1.040 365 T CB -0.421 68.398 68.868 -0.082 0.000 0.962 365 T HN 0.305 nan 8.240 nan 0.000 0.506 366 N N 2.652 121.282 118.700 -0.117 0.000 2.714 366 N HA -0.191 4.548 4.740 -0.002 0.000 0.252 366 N C -0.216 175.232 175.510 -0.103 0.000 1.014 366 N CA 0.773 53.768 53.050 -0.091 0.000 0.735 366 N CB -1.339 37.196 38.487 0.081 0.000 0.924 366 N HN 0.933 nan 8.380 nan 0.000 0.540 367 Q N -0.537 119.121 119.800 -0.236 0.000 2.257 367 Q HA 0.498 4.836 4.340 -0.002 0.000 0.255 367 Q C -0.644 175.299 176.000 -0.096 0.000 0.920 367 Q CA -1.039 54.696 55.803 -0.112 0.000 0.927 367 Q CB 1.630 30.315 28.738 -0.089 0.000 1.229 367 Q HN 0.302 nan 8.270 nan 0.000 0.433 368 L N 3.035 124.296 121.223 0.064 0.000 2.275 368 L HA 0.396 4.735 4.340 -0.002 0.000 0.288 368 L C -1.286 175.614 176.870 0.049 0.000 1.046 368 L CA 0.061 54.975 54.840 0.124 0.000 0.805 368 L CB 1.405 43.593 42.059 0.215 0.000 1.193 368 L HN 0.811 nan 8.230 nan 0.000 0.426 369 D N 3.496 123.904 120.400 0.014 0.000 2.453 369 D HA 0.240 4.878 4.640 -0.002 0.000 0.238 369 D C 0.462 176.750 176.300 -0.021 0.000 1.088 369 D CA -0.389 53.606 54.000 -0.007 0.000 0.854 369 D CB 1.420 42.200 40.800 -0.033 0.000 1.076 369 D HN 0.342 nan 8.370 nan 0.000 0.533 370 V N 1.868 121.770 119.914 -0.021 0.000 3.647 370 V HA 0.538 4.657 4.120 -0.002 0.000 0.279 370 V C 1.237 177.302 176.094 -0.049 0.000 1.314 370 V CA 0.533 62.790 62.300 -0.072 0.000 1.125 370 V CB -0.782 31.012 31.823 -0.049 0.000 0.907 370 V HN 0.754 nan 8.190 nan 0.000 0.434 371 G N 1.710 110.500 108.800 -0.017 0.000 2.598 371 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.244 371 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.244 371 G C -0.121 174.782 174.900 0.006 0.000 1.302 371 G CA 0.410 45.514 45.100 0.007 0.000 0.903 371 G HN 1.123 nan 8.290 nan 0.000 0.575 372 N N 0.149 118.855 118.700 0.010 0.000 2.639 372 N HA 0.196 4.934 4.740 -0.002 0.000 0.265 372 N C -0.938 174.573 175.510 0.002 0.000 1.689 372 N CA -0.193 52.854 53.050 -0.004 0.000 0.813 372 N CB 0.107 38.575 38.487 -0.032 0.000 1.353 372 N HN 0.634 nan 8.380 nan 0.000 0.510 373 N N 1.017 119.728 118.700 0.019 0.000 2.407 373 N HA 0.448 5.187 4.740 -0.002 0.000 0.277 373 N C -1.677 173.854 175.510 0.036 0.000 0.995 373 N CA -1.546 51.526 53.050 0.037 0.000 0.903 373 N CB 1.977 40.495 38.487 0.052 0.000 1.218 373 N HN 0.185 nan 8.380 nan 0.000 0.487 374 P HA 0.016 nan 4.420 nan 0.000 0.231 374 P C 0.240 177.567 177.300 0.044 0.000 1.168 374 P CA 0.070 63.189 63.100 0.032 0.000 0.779 374 P CB 0.579 32.294 31.700 0.025 0.000 0.844 375 R N 1.574 122.113 120.500 0.065 0.000 2.478 375 R HA 0.075 4.413 4.340 -0.002 0.000 0.281 375 R C 0.100 176.443 176.300 0.073 0.000 0.939 375 R CA 0.165 56.314 56.100 0.080 0.000 1.120 375 R CB 0.155 30.518 30.300 0.106 0.000 0.885 375 R HN 0.011 nan 8.270 nan 0.000 0.415 376 V N 2.208 122.167 119.914 0.076 0.000 2.966 376 V HA 0.733 4.851 4.120 -0.002 0.000 0.317 376 V C 0.758 176.921 176.094 0.116 0.000 1.070 376 V CA -0.400 61.953 62.300 0.089 0.000 1.008 376 V CB 1.482 33.348 31.823 0.071 0.000 1.070 376 V HN 0.842 nan 8.190 nan 0.000 0.457 377 G N 0.834 109.717 108.800 0.138 0.000 2.667 377 G HA2 0.401 4.360 3.960 -0.002 0.000 0.250 377 G HA3 0.401 4.360 3.960 -0.002 0.000 0.250 377 G C 0.121 175.124 174.900 0.171 0.000 1.212 377 G CA -0.177 45.015 45.100 0.155 0.000 0.874 377 G HN 1.033 nan 8.290 nan 0.000 0.561 378 T N 1.024 115.681 114.554 0.172 0.000 2.822 378 T HA 0.011 4.360 4.350 -0.002 0.000 0.288 378 T C 1.580 176.442 174.700 0.269 0.000 0.991 378 T CA 0.296 62.522 62.100 0.210 0.000 1.176 378 T CB 0.842 69.829 68.868 0.198 0.000 0.951 378 T HN 0.556 nan 8.240 nan 0.000 0.526 379 K N 2.562 123.102 120.400 0.233 0.000 2.103 379 K HA -0.157 4.161 4.320 -0.002 0.000 0.207 379 K C 2.446 179.157 176.600 0.186 0.000 1.048 379 K CA 1.115 57.524 56.287 0.203 0.000 0.930 379 K CB -0.034 32.572 32.500 0.177 0.000 0.716 379 K HN 0.418 nan 8.250 nan 0.000 0.444 380 R N -0.127 120.523 120.500 0.250 0.000 2.159 380 R HA -0.154 4.184 4.340 -0.002 0.000 0.237 380 R C 0.833 177.264 176.300 0.217 0.000 1.131 380 R CA 1.506 57.722 56.100 0.193 0.000 0.982 380 R CB 0.055 30.488 30.300 0.220 0.000 0.868 380 R HN 0.299 nan 8.270 nan 0.000 0.453 381 Y N -0.897 119.560 120.300 0.262 0.000 2.531 381 Y HA 0.274 4.823 4.550 -0.003 0.000 0.249 381 Y C 0.096 176.232 175.900 0.394 0.000 1.168 381 Y CA -0.673 57.650 58.100 0.373 0.000 1.226 381 Y CB 0.541 39.187 38.460 0.309 0.000 1.177 381 Y HN -0.088 nan 8.280 nan 0.000 0.527 382 M N 1.265 121.066 119.600 0.336 0.000 2.238 382 M HA 0.233 4.712 4.480 -0.002 0.000 0.350 382 M C 0.683 176.887 176.300 -0.160 0.000 1.321 382 M CA -0.192 55.185 55.300 0.128 0.000 1.097 382 M CB 0.537 33.167 32.600 0.049 0.000 1.713 382 M HN 0.258 nan 8.290 nan 0.000 0.455 383 A N 5.717 128.278 122.820 -0.431 0.000 2.448 383 A HA 0.215 4.534 4.320 -0.002 0.000 0.239 383 A C -1.685 175.429 177.584 -0.783 0.000 1.080 383 A CA -1.150 50.185 52.037 -1.170 0.000 0.779 383 A CB -0.457 18.165 19.000 -0.630 0.000 1.026 383 A HN 0.631 nan 8.150 nan 0.000 0.499 384 P HA -0.221 nan 4.420 nan 0.000 0.215 384 P C 1.224 178.331 177.300 -0.321 0.000 1.157 384 P CA 1.813 64.603 63.100 -0.516 0.000 0.874 384 P CB 0.040 31.476 31.700 -0.440 0.000 0.790 385 E N -0.427 119.610 120.200 -0.273 0.000 2.418 385 E HA -0.057 4.292 4.350 -0.002 0.000 0.197 385 E C 1.652 178.179 176.600 -0.121 0.000 1.026 385 E CA 0.914 57.216 56.400 -0.164 0.000 0.862 385 E CB -1.050 28.569 29.700 -0.136 0.000 0.799 385 E HN 0.130 nan 8.360 nan 0.000 0.518 386 V N 1.340 121.172 119.914 -0.137 0.000 2.379 386 V HA -0.118 4.001 4.120 -0.002 0.000 0.243 386 V C 2.536 178.634 176.094 0.008 0.000 1.035 386 V CA 0.907 63.187 62.300 -0.033 0.000 1.035 386 V CB -0.423 31.398 31.823 -0.003 0.000 0.673 386 V HN 0.152 nan 8.190 nan 0.000 0.457 387 L N 1.214 122.334 121.223 -0.171 0.000 2.141 387 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 387 L C 2.065 178.781 176.870 -0.257 0.000 1.094 387 L CA 1.717 56.311 54.840 -0.410 0.000 0.763 387 L CB -0.576 41.161 42.059 -0.537 0.000 0.908 387 L HN 0.569 nan 8.230 nan 0.000 0.437 388 D N -1.307 119.006 120.400 -0.145 0.000 2.339 388 D HA -0.100 4.538 4.640 -0.002 0.000 0.217 388 D C 0.427 176.730 176.300 0.006 0.000 1.050 388 D CA -0.034 53.923 54.000 -0.071 0.000 0.856 388 D CB -0.134 40.608 40.800 -0.096 0.000 0.922 388 D HN 0.299 nan 8.370 nan 0.000 0.518 389 E N -1.168 119.057 120.200 0.041 0.000 2.791 389 E HA -0.221 4.128 4.350 -0.002 0.000 0.271 389 E C 0.178 176.785 176.600 0.012 0.000 1.044 389 E CA 1.088 57.526 56.400 0.063 0.000 0.814 389 E CB -2.332 27.428 29.700 0.101 0.000 1.400 389 E HN 0.628 nan 8.360 nan 0.000 0.423 390 T N -2.105 112.438 114.554 -0.019 0.000 3.069 390 T HA 0.294 4.642 4.350 -0.002 0.000 0.252 390 T C 0.820 175.491 174.700 -0.050 0.000 1.053 390 T CA -0.347 61.735 62.100 -0.031 0.000 0.964 390 T CB 0.211 69.056 68.868 -0.037 0.000 1.005 390 T HN 0.339 nan 8.240 nan 0.000 0.532 391 I N 2.217 122.750 120.570 -0.062 0.000 2.775 391 I HA 0.102 4.270 4.170 -0.002 0.000 0.290 391 I C -0.043 176.013 176.117 -0.101 0.000 1.203 391 I CA -0.162 61.076 61.300 -0.104 0.000 1.433 391 I CB 0.709 38.631 38.000 -0.130 0.000 1.354 391 I HN 0.080 nan 8.210 nan 0.000 0.579 392 Q N 6.045 125.768 119.800 -0.127 0.000 2.369 392 Q HA 0.123 4.461 4.340 -0.002 0.000 0.247 392 Q C 0.720 176.643 176.000 -0.128 0.000 1.083 392 Q CA -0.088 55.657 55.803 -0.096 0.000 0.905 392 Q CB 1.028 29.719 28.738 -0.079 0.000 1.305 392 Q HN 0.615 nan 8.270 nan 0.000 0.465 393 V N -0.058 119.825 119.914 -0.052 0.000 3.141 393 V HA -0.031 4.087 4.120 -0.002 0.000 0.265 393 V C 0.350 176.530 176.094 0.143 0.000 1.126 393 V CA 1.290 63.609 62.300 0.030 0.000 1.141 393 V CB 0.036 31.926 31.823 0.112 0.000 0.743 393 V HN 0.458 nan 8.190 nan 0.000 0.492 394 D N -0.069 120.381 120.400 0.082 0.000 2.325 394 D HA 0.213 4.852 4.640 -0.002 0.000 0.225 394 D C 0.304 176.676 176.300 0.121 0.000 1.096 394 D CA 0.354 54.424 54.000 0.116 0.000 0.844 394 D CB 0.419 41.263 40.800 0.074 0.000 0.925 394 D HN 0.570 nan 8.370 nan 0.000 0.513 395 C N 0.747 120.100 119.300 0.087 0.000 2.322 395 C HA 0.297 4.755 4.460 -0.002 0.000 0.324 395 C C 1.593 176.656 174.990 0.122 0.000 1.249 395 C CA -1.026 58.033 59.018 0.068 0.000 1.453 395 C CB -0.847 26.882 27.740 -0.019 0.000 2.145 395 C HN 0.264 nan 8.230 nan 0.000 0.466 396 F N 3.597 123.562 119.950 0.025 0.000 2.154 396 F HA -0.111 4.414 4.527 -0.002 0.000 0.301 396 F C 1.724 177.533 175.800 0.015 0.000 1.087 396 F CA 2.374 60.411 58.000 0.063 0.000 1.274 396 F CB 0.030 38.927 39.000 -0.171 0.000 1.009 396 F HN 0.682 nan 8.300 nan 0.000 0.485 397 D N -0.534 119.772 120.400 -0.156 0.000 2.218 397 D HA -0.132 4.506 4.640 -0.002 0.000 0.204 397 D C 2.443 178.579 176.300 -0.274 0.000 0.976 397 D CA 1.370 55.227 54.000 -0.239 0.000 0.853 397 D CB -0.383 40.354 40.800 -0.104 0.000 0.939 397 D HN 0.273 nan 8.370 nan 0.000 0.481 398 S N -0.006 115.519 115.700 -0.291 0.000 2.382 398 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 398 S C 1.758 176.126 174.600 -0.386 0.000 1.027 398 S CA 0.814 58.801 58.200 -0.353 0.000 0.991 398 S CB -0.355 62.542 63.200 -0.506 0.000 0.823 398 S HN 0.368 nan 8.310 nan 0.000 0.469 399 Y N 1.611 121.750 120.300 -0.268 0.000 2.286 399 Y HA 0.128 4.676 4.550 -0.002 0.000 0.293 399 Y C 2.292 178.026 175.900 -0.275 0.000 1.124 399 Y CA 0.324 58.281 58.100 -0.238 0.000 1.178 399 Y CB -0.302 38.005 38.460 -0.254 0.000 1.010 399 Y HN 0.092 nan 8.280 nan 0.000 0.536 400 K N 0.343 120.503 120.400 -0.399 0.000 2.074 400 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 400 K C 2.050 178.632 176.600 -0.031 0.000 1.048 400 K CA 1.780 57.806 56.287 -0.435 0.000 0.926 400 K CB -0.226 31.875 32.500 -0.665 0.000 0.713 400 K HN 0.328 nan 8.250 nan 0.000 0.444 401 R N 0.238 120.717 120.500 -0.034 0.000 2.115 401 R HA -0.032 4.307 4.340 -0.002 0.000 0.226 401 R C 2.283 178.688 176.300 0.176 0.000 1.100 401 R CA 0.551 56.702 56.100 0.085 0.000 0.980 401 R CB -0.190 30.130 30.300 0.033 0.000 0.875 401 R HN -0.031 nan 8.270 nan 0.000 0.445 402 V N 1.532 121.521 119.914 0.124 0.000 2.343 402 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 402 V C 1.445 177.732 176.094 0.322 0.000 1.051 402 V CA 1.944 64.362 62.300 0.197 0.000 1.036 402 V CB -0.370 31.531 31.823 0.130 0.000 0.654 402 V HN 0.248 nan 8.190 nan 0.000 0.451 403 D N -0.064 120.508 120.400 0.287 0.000 2.117 403 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 403 D C 2.078 178.589 176.300 0.353 0.000 0.987 403 D CA 1.141 55.328 54.000 0.312 0.000 0.829 403 D CB -0.187 40.828 40.800 0.358 0.000 0.961 403 D HN 0.248 nan 8.370 nan 0.000 0.460 404 I N 0.537 121.328 120.570 0.369 0.000 2.226 404 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 404 I C 2.352 178.712 176.117 0.404 0.000 1.100 404 I CA 0.706 62.232 61.300 0.377 0.000 1.374 404 I CB -1.091 37.095 38.000 0.310 0.000 1.057 404 I HN 0.324 nan 8.210 nan 0.000 0.413 405 W N 2.638 124.101 121.300 0.272 0.000 2.335 405 W HA -0.240 4.419 4.660 -0.001 0.000 0.311 405 W C 2.454 179.216 176.519 0.405 0.000 1.213 405 W CA 2.242 59.789 57.345 0.337 0.000 1.274 405 W CB -0.402 29.221 29.460 0.273 0.000 1.148 405 W HN 0.133 nan 8.180 nan 0.000 0.498 406 A N 0.422 123.583 122.820 0.569 0.000 1.902 406 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 406 A C 1.909 179.747 177.584 0.422 0.000 1.181 406 A CA 1.653 53.995 52.037 0.509 0.000 0.623 406 A CB -1.593 17.697 19.000 0.483 0.000 0.818 406 A HN 0.393 nan 8.150 nan 0.000 0.443 407 F N 1.456 121.511 119.950 0.175 0.000 2.234 407 F HA 0.037 4.562 4.527 -0.003 0.000 0.299 407 F C 2.170 178.012 175.800 0.070 0.000 1.087 407 F CA 0.759 58.816 58.000 0.095 0.000 1.340 407 F CB -0.941 38.082 39.000 0.039 0.000 1.031 407 F HN 0.173 nan 8.300 nan 0.000 0.500 408 G N 1.189 109.987 108.800 -0.004 0.000 2.446 408 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 408 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 408 G C 1.860 176.829 174.900 0.115 0.000 1.168 408 G CA 1.124 46.071 45.100 -0.255 0.000 0.771 408 G HN 0.435 nan 8.290 nan 0.000 0.551 409 L N 0.282 121.707 121.223 0.336 0.000 2.042 409 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 409 L C 2.977 180.088 176.870 0.402 0.000 1.076 409 L CA 0.690 55.716 54.840 0.309 0.000 0.749 409 L CB -0.702 41.408 42.059 0.086 0.000 0.893 409 L HN 0.107 nan 8.230 nan 0.000 0.432 410 V N -0.030 120.109 119.914 0.376 0.000 2.358 410 V HA -0.250 3.868 4.120 -0.002 0.000 0.246 410 V C 2.483 178.709 176.094 0.221 0.000 1.047 410 V CA 1.345 63.862 62.300 0.362 0.000 1.035 410 V CB -0.381 31.671 31.823 0.381 0.000 0.658 410 V HN 0.333 nan 8.190 nan 0.000 0.452 411 L N -1.229 120.025 121.223 0.052 0.000 1.997 411 L HA -0.283 4.056 4.340 -0.002 0.000 0.216 411 L C 2.355 179.263 176.870 0.064 0.000 1.074 411 L CA 2.644 57.439 54.840 -0.075 0.000 0.763 411 L CB -0.633 41.242 42.059 -0.306 0.000 0.890 411 L HN 0.553 nan 8.230 nan 0.000 0.434 412 W N 1.304 122.634 121.300 0.050 0.000 2.338 412 W HA -0.210 4.449 4.660 -0.001 0.000 0.304 412 W C 2.465 179.094 176.519 0.185 0.000 1.212 412 W CA 1.812 59.282 57.345 0.209 0.000 1.264 412 W CB -0.078 29.562 29.460 0.300 0.000 1.142 412 W HN 0.106 nan 8.180 nan 0.000 0.512 413 E N -0.347 120.040 120.200 0.312 0.000 2.077 413 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 413 E C 2.069 178.684 176.600 0.025 0.000 0.989 413 E CA 1.921 58.401 56.400 0.134 0.000 0.800 413 E CB -0.494 29.458 29.700 0.419 0.000 0.746 413 E HN 0.207 nan 8.360 nan 0.000 0.452 414 V N 1.402 121.340 119.914 0.040 0.000 2.255 414 V HA -0.231 3.888 4.120 -0.002 0.000 0.243 414 V C 2.397 178.396 176.094 -0.157 0.000 1.038 414 V CA 1.728 64.016 62.300 -0.020 0.000 1.008 414 V CB -0.877 30.942 31.823 -0.005 0.000 0.645 414 V HN 0.308 nan 8.190 nan 0.000 0.449 415 A N 0.097 122.748 122.820 -0.280 0.000 1.958 415 A HA -0.317 4.002 4.320 -0.002 0.000 0.221 415 A C 2.325 179.612 177.584 -0.495 0.000 1.178 415 A CA 2.289 53.985 52.037 -0.569 0.000 0.642 415 A CB -0.664 17.728 19.000 -1.015 0.000 0.816 415 A HN 0.531 nan 8.150 nan 0.000 0.453 416 R N -1.325 119.032 120.500 -0.239 0.000 2.159 416 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 416 R C 1.410 177.645 176.300 -0.108 0.000 1.131 416 R CA 1.180 57.230 56.100 -0.083 0.000 0.982 416 R CB -0.111 29.981 30.300 -0.346 0.000 0.868 416 R HN 0.303 nan 8.270 nan 0.000 0.453 417 R N -0.370 120.049 120.500 -0.135 0.000 2.362 417 R HA 0.184 4.523 4.340 -0.002 0.000 0.227 417 R C 0.486 176.717 176.300 -0.116 0.000 0.905 417 R CA -0.039 56.002 56.100 -0.099 0.000 1.067 417 R CB 0.117 30.380 30.300 -0.062 0.000 1.078 417 R HN 0.208 nan 8.270 nan 0.000 0.516 418 M N 1.609 121.106 119.600 -0.172 0.000 2.162 418 M HA 0.142 4.621 4.480 -0.002 0.000 0.356 418 M C -0.558 175.653 176.300 -0.148 0.000 1.303 418 M CA -0.239 54.955 55.300 -0.177 0.000 1.116 418 M CB 1.029 33.472 32.600 -0.261 0.000 1.632 418 M HN -0.281 nan 8.290 nan 0.000 0.469 419 V N 5.106 124.956 119.914 -0.106 0.000 2.488 419 V HA 0.304 4.422 4.120 -0.002 0.000 0.277 419 V C 0.077 176.125 176.094 -0.077 0.000 1.046 419 V CA -0.215 62.039 62.300 -0.077 0.000 0.986 419 V CB 0.672 32.460 31.823 -0.059 0.000 0.989 419 V HN 0.937 nan 8.190 nan 0.000 0.475 420 S N 3.373 119.038 115.700 -0.058 0.000 2.557 420 S HA 0.544 5.013 4.470 -0.002 0.000 0.291 420 S C 0.035 174.626 174.600 -0.014 0.000 1.116 420 S CA -0.641 57.533 58.200 -0.043 0.000 0.992 420 S CB 1.352 64.520 63.200 -0.052 0.000 1.028 420 S HN 0.902 nan 8.310 nan 0.000 0.484 421 N N 1.525 120.217 118.700 -0.012 0.000 2.747 421 N HA -0.170 4.569 4.740 -0.002 0.000 0.249 421 N C 0.969 176.475 175.510 -0.005 0.000 1.107 421 N CA 2.174 55.222 53.050 -0.003 0.000 0.707 421 N CB -1.432 37.061 38.487 0.010 0.000 1.054 421 N HN 2.215 nan 8.380 nan 0.000 0.555 422 G N -1.311 107.481 108.800 -0.014 0.000 2.162 422 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.260 422 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.260 422 G C 0.307 175.198 174.900 -0.015 0.000 0.976 422 G CA 0.787 45.877 45.100 -0.016 0.000 0.655 422 G HN 1.164 nan 8.290 nan 0.000 0.533 423 I N -2.211 118.353 120.570 -0.011 0.000 2.957 423 I HA 0.926 5.094 4.170 -0.002 0.000 0.310 423 I C 0.205 176.316 176.117 -0.010 0.000 1.063 423 I CA -1.413 59.882 61.300 -0.007 0.000 1.033 423 I CB 2.388 40.390 38.000 0.005 0.000 1.230 423 I HN 0.447 nan 8.210 nan 0.000 0.447 424 V N 0.206 120.112 119.914 -0.013 0.000 3.188 424 V HA 0.639 4.757 4.120 -0.002 0.000 0.305 424 V C -0.866 175.217 176.094 -0.018 0.000 1.232 424 V CA -0.742 61.548 62.300 -0.016 0.000 1.043 424 V CB 1.666 33.463 31.823 -0.043 0.000 1.068 424 V HN 0.864 nan 8.190 nan 0.000 0.439 425 E N 0.901 121.086 120.200 -0.024 0.000 2.283 425 E HA 0.459 4.807 4.350 -0.002 0.000 0.267 425 E C -0.859 175.678 176.600 -0.105 0.000 1.045 425 E CA -0.544 55.813 56.400 -0.070 0.000 0.884 425 E CB 0.593 30.234 29.700 -0.098 0.000 1.106 425 E HN 0.753 nan 8.360 nan 0.000 0.408 426 D N 0.828 121.151 120.400 -0.128 0.000 2.399 426 D HA -0.047 4.591 4.640 -0.002 0.000 0.241 426 D C -0.372 175.816 176.300 -0.188 0.000 1.133 426 D CA -0.020 53.903 54.000 -0.127 0.000 0.890 426 D CB 0.289 41.010 40.800 -0.131 0.000 1.201 426 D HN 0.349 nan 8.370 nan 0.000 0.432 427 Y N 2.198 122.386 120.300 -0.187 0.000 2.717 427 Y HA -0.011 4.537 4.550 -0.003 0.000 0.330 427 Y C -0.109 175.662 175.900 -0.215 0.000 1.217 427 Y CA 0.646 58.627 58.100 -0.199 0.000 1.506 427 Y CB 0.310 38.654 38.460 -0.193 0.000 1.268 427 Y HN 0.035 nan 8.280 nan 0.000 0.561 428 K N 7.364 126.894 120.400 -1.451 0.000 2.532 428 K HA 0.385 4.704 4.320 -0.002 0.000 0.265 428 K C -3.030 173.059 176.600 -0.852 0.000 0.948 428 K CA -1.916 53.705 56.287 -1.109 0.000 0.842 428 K CB 2.072 33.994 32.500 -0.964 0.000 1.392 428 K HN 0.376 nan 8.250 nan 0.000 0.436 429 P HA 0.227 nan 4.420 nan 0.000 0.277 429 P C -2.592 174.830 177.300 0.204 0.000 1.240 429 P CA -1.559 61.656 63.100 0.191 0.000 0.798 429 P CB -0.252 31.639 31.700 0.318 0.000 0.979 430 P HA -0.029 nan 4.420 nan 0.000 0.265 430 P C -0.125 176.980 177.300 -0.325 0.000 1.193 430 P CA 0.530 63.337 63.100 -0.489 0.000 0.765 430 P CB -0.235 31.059 31.700 -0.676 0.000 0.823 431 F N -0.480 119.257 119.950 -0.355 0.000 2.884 431 F HA -0.265 4.261 4.527 -0.001 0.000 0.294 431 F C 1.480 177.171 175.800 -0.182 0.000 0.723 431 F CA 0.971 58.792 58.000 -0.298 0.000 1.294 431 F CB -3.271 35.576 39.000 -0.255 0.000 1.551 431 F HN 0.442 nan 8.300 nan 0.000 0.363 432 Y N 1.038 121.325 120.300 -0.021 0.000 2.241 432 Y HA -0.182 4.367 4.550 -0.002 0.000 0.286 432 Y C 1.936 177.849 175.900 0.022 0.000 1.166 432 Y CA 1.730 59.845 58.100 0.025 0.000 1.203 432 Y CB -0.673 37.805 38.460 0.029 0.000 0.977 432 Y HN 0.306 nan 8.280 nan 0.000 0.529 433 D N 0.725 120.614 120.400 -0.851 0.000 2.349 433 D HA -0.064 4.575 4.640 -0.002 0.000 0.215 433 D C 1.362 177.492 176.300 -0.283 0.000 1.016 433 D CA 1.169 54.757 54.000 -0.686 0.000 0.870 433 D CB -0.358 39.884 40.800 -0.930 0.000 0.917 433 D HN 0.521 nan 8.370 nan 0.000 0.524 434 V N -2.567 117.236 119.914 -0.184 0.000 3.411 434 V HA 0.315 4.434 4.120 -0.002 0.000 0.287 434 V C 0.414 176.466 176.094 -0.069 0.000 1.543 434 V CA 0.108 62.344 62.300 -0.107 0.000 1.028 434 V CB 0.162 31.928 31.823 -0.096 0.000 0.840 434 V HN 0.101 nan 8.190 nan 0.000 0.435 435 V N -2.518 117.375 119.914 -0.035 0.000 3.040 435 V HA 0.858 4.977 4.120 -0.002 0.000 0.312 435 V C -2.728 173.377 176.094 0.019 0.000 1.115 435 V CA -2.007 60.280 62.300 -0.021 0.000 0.998 435 V CB 1.685 33.487 31.823 -0.035 0.000 1.042 435 V HN 0.127 nan 8.190 nan 0.000 0.433 436 P HA 0.278 nan 4.420 nan 0.000 0.277 436 P C -0.604 176.738 177.300 0.070 0.000 1.271 436 P CA -0.487 62.640 63.100 0.046 0.000 0.795 436 P CB 0.345 32.066 31.700 0.035 0.000 1.101 437 N N 0.898 119.647 118.700 0.081 0.000 2.454 437 N HA -0.047 4.691 4.740 -0.002 0.000 0.254 437 N C 0.335 175.895 175.510 0.083 0.000 1.228 437 N CA 0.648 53.756 53.050 0.096 0.000 0.900 437 N CB -0.541 38.003 38.487 0.095 0.000 1.089 437 N HN 0.548 nan 8.380 nan 0.000 0.449 438 D N -0.124 120.333 120.400 0.095 0.000 2.697 438 D HA -0.113 4.526 4.640 -0.002 0.000 0.238 438 D C -2.144 174.202 176.300 0.076 0.000 1.152 438 D CA -0.089 53.964 54.000 0.088 0.000 0.666 438 D CB -0.413 40.432 40.800 0.075 0.000 1.037 438 D HN 0.396 nan 8.370 nan 0.000 0.423 439 P HA 0.102 nan 4.420 nan 0.000 0.269 439 P C 0.160 177.496 177.300 0.061 0.000 1.209 439 P CA -0.265 62.864 63.100 0.049 0.000 0.776 439 P CB 0.940 32.655 31.700 0.025 0.000 0.876 440 S N 1.996 117.728 115.700 0.053 0.000 2.608 440 S HA 0.091 4.559 4.470 -0.002 0.000 0.261 440 S C 1.065 175.728 174.600 0.105 0.000 1.314 440 S CA -0.470 57.783 58.200 0.088 0.000 0.992 440 S CB -0.012 63.234 63.200 0.076 0.000 0.935 440 S HN 0.409 nan 8.310 nan 0.000 0.564 441 F N 1.536 121.480 119.950 -0.009 0.000 2.126 441 F HA -0.034 4.492 4.527 -0.002 0.000 0.299 441 F C 2.104 177.879 175.800 -0.042 0.000 1.096 441 F CA 2.054 60.042 58.000 -0.020 0.000 1.255 441 F CB -0.516 38.478 39.000 -0.011 0.000 0.997 441 F HN 0.694 nan 8.300 nan 0.000 0.479 442 E N 0.310 120.559 120.200 0.082 0.000 2.047 442 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 442 E C 1.921 178.462 176.600 -0.098 0.000 0.987 442 E CA 1.373 57.760 56.400 -0.022 0.000 0.799 442 E CB -0.576 29.148 29.700 0.040 0.000 0.752 442 E HN 0.309 nan 8.360 nan 0.000 0.449 443 D N 0.100 120.460 120.400 -0.067 0.000 2.230 443 D HA -0.223 4.416 4.640 -0.002 0.000 0.189 443 D C 1.804 177.998 176.300 -0.177 0.000 1.006 443 D CA 1.382 55.325 54.000 -0.096 0.000 0.853 443 D CB -0.210 40.552 40.800 -0.062 0.000 0.959 443 D HN 0.113 nan 8.370 nan 0.000 0.449 444 M N -0.042 119.427 119.600 -0.218 0.000 2.117 444 M HA -0.098 4.381 4.480 -0.002 0.000 0.262 444 M C 2.233 178.307 176.300 -0.377 0.000 1.065 444 M CA 1.039 56.142 55.300 -0.328 0.000 1.114 444 M CB -1.037 31.379 32.600 -0.307 0.000 1.361 444 M HN 0.049 nan 8.290 nan 0.000 0.408 445 R N 0.688 120.945 120.500 -0.405 0.000 2.096 445 R HA -0.246 4.092 4.340 -0.002 0.000 0.240 445 R C 2.233 178.380 176.300 -0.256 0.000 1.139 445 R CA 2.274 58.149 56.100 -0.375 0.000 0.952 445 R CB -0.160 29.909 30.300 -0.385 0.000 0.854 445 R HN 0.204 nan 8.270 nan 0.000 0.436 446 K N -0.283 119.994 120.400 -0.206 0.000 2.057 446 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 446 K C 1.722 178.219 176.600 -0.170 0.000 1.049 446 K CA 1.683 57.877 56.287 -0.154 0.000 0.931 446 K CB -0.206 32.223 32.500 -0.118 0.000 0.714 446 K HN 0.081 nan 8.250 nan 0.000 0.440 447 V N -0.217 119.563 119.914 -0.223 0.000 2.379 447 V HA -0.109 4.009 4.120 -0.002 0.000 0.243 447 V C 2.179 178.114 176.094 -0.265 0.000 1.035 447 V CA 1.337 63.492 62.300 -0.242 0.000 1.035 447 V CB 0.202 31.839 31.823 -0.311 0.000 0.673 447 V HN 0.188 nan 8.190 nan 0.000 0.457 448 V N -1.282 118.425 119.914 -0.344 0.000 2.446 448 V HA -0.174 3.945 4.120 -0.002 0.000 0.244 448 V C 2.326 178.306 176.094 -0.191 0.000 1.039 448 V CA 2.012 64.143 62.300 -0.282 0.000 1.045 448 V CB -0.272 31.334 31.823 -0.362 0.000 0.681 448 V HN 0.608 nan 8.190 nan 0.000 0.459 449 C N -1.215 117.960 119.300 -0.209 0.000 2.541 449 C HA 0.113 4.571 4.460 -0.002 0.000 0.284 449 C C 2.655 177.575 174.990 -0.117 0.000 1.341 449 C CA 0.161 59.081 59.018 -0.164 0.000 1.732 449 C CB -0.134 27.495 27.740 -0.185 0.000 2.126 449 C HN 0.370 nan 8.230 nan 0.000 0.505 450 V N 1.567 121.409 119.914 -0.120 0.000 2.300 450 V HA -0.092 4.027 4.120 -0.002 0.000 0.241 450 V C 1.783 177.832 176.094 -0.074 0.000 1.034 450 V CA 2.065 64.312 62.300 -0.088 0.000 1.021 450 V CB -0.662 31.110 31.823 -0.086 0.000 0.662 450 V HN 0.405 nan 8.190 nan 0.000 0.458 451 D N -0.677 119.672 120.400 -0.085 0.000 2.347 451 D HA -0.019 4.619 4.640 -0.002 0.000 0.215 451 D C 1.094 177.359 176.300 -0.058 0.000 0.976 451 D CA 0.240 54.199 54.000 -0.070 0.000 0.884 451 D CB -0.144 40.609 40.800 -0.079 0.000 0.915 451 D HN 0.496 nan 8.370 nan 0.000 0.526 452 Q N -0.178 119.584 119.800 -0.063 0.000 2.494 452 Q HA -0.177 4.162 4.340 -0.002 0.000 0.272 452 Q C -0.542 175.447 176.000 -0.018 0.000 1.145 452 Q CA 0.384 56.168 55.803 -0.031 0.000 0.943 452 Q CB -0.816 27.915 28.738 -0.011 0.000 1.338 452 Q HN 0.378 nan 8.270 nan 0.000 0.492 453 Q N 0.586 120.364 119.800 -0.036 0.000 2.340 453 Q HA 0.341 4.680 4.340 -0.002 0.000 0.249 453 Q C 0.234 176.251 176.000 0.029 0.000 0.957 453 Q CA 0.291 56.086 55.803 -0.013 0.000 0.882 453 Q CB 1.004 29.736 28.738 -0.011 0.000 1.235 453 Q HN 0.129 nan 8.270 nan 0.000 0.439 454 R N 1.409 121.842 120.500 -0.112 0.000 2.725 454 R HA 0.504 4.843 4.340 -0.002 0.000 0.277 454 R C -2.515 173.406 176.300 -0.631 0.000 0.987 454 R CA -2.246 53.596 56.100 -0.430 0.000 0.901 454 R CB 0.552 30.601 30.300 -0.418 0.000 1.207 454 R HN 0.398 nan 8.270 nan 0.000 0.463 455 P HA 0.034 nan 4.420 nan 0.000 0.264 455 P C -0.539 176.469 177.300 -0.486 0.000 1.183 455 P CA 0.077 62.500 63.100 -1.129 0.000 0.763 455 P CB 0.410 30.890 31.700 -2.032 0.000 0.807 456 N N 2.647 121.205 118.700 -0.236 0.000 2.518 456 N HA 0.116 4.855 4.740 -0.002 0.000 0.266 456 N C -0.085 175.443 175.510 0.030 0.000 1.196 456 N CA 0.002 53.024 53.050 -0.047 0.000 0.947 456 N CB 0.335 38.797 38.487 -0.041 0.000 1.098 456 N HN 0.247 nan 8.380 nan 0.000 0.450 457 I N 3.240 123.768 120.570 -0.070 0.000 2.312 457 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 457 I C -1.889 173.896 176.117 -0.552 0.000 1.031 457 I CA -2.164 58.890 61.300 -0.410 0.000 1.293 457 I CB 0.236 38.124 38.000 -0.187 0.000 1.403 457 I HN 0.117 nan 8.210 nan 0.000 0.484 458 P HA 0.117 nan 4.420 nan 0.000 0.265 458 P C 0.722 177.788 177.300 -0.390 0.000 1.193 458 P CA -0.018 62.695 63.100 -0.646 0.000 0.765 458 P CB 0.569 31.786 31.700 -0.806 0.000 0.823 459 N N 2.991 121.640 118.700 -0.084 0.000 2.073 459 N HA -0.245 4.494 4.740 -0.002 0.000 0.199 459 N C 1.561 177.144 175.510 0.122 0.000 1.023 459 N CA 1.862 54.977 53.050 0.108 0.000 0.880 459 N CB -0.599 37.934 38.487 0.077 0.000 1.052 459 N HN 0.530 nan 8.380 nan 0.000 0.449 460 R N -0.361 120.175 120.500 0.060 0.000 2.193 460 R HA -0.078 4.261 4.340 -0.002 0.000 0.229 460 R C 1.625 178.046 176.300 0.202 0.000 1.110 460 R CA 1.039 57.216 56.100 0.127 0.000 0.988 460 R CB -0.961 29.407 30.300 0.113 0.000 0.871 460 R HN 0.256 nan 8.270 nan 0.000 0.458 461 W N 0.375 121.558 121.300 -0.195 0.000 2.363 461 W HA 0.054 4.714 4.660 -0.000 0.000 0.296 461 W C 1.368 177.724 176.519 -0.272 0.000 1.212 461 W CA 0.109 57.271 57.345 -0.305 0.000 1.260 461 W CB -0.898 28.260 29.460 -0.502 0.000 1.131 461 W HN 0.031 nan 8.180 nan 0.000 0.530 462 F N 0.227 120.309 119.950 0.219 0.000 2.494 462 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 462 F C 2.111 177.956 175.800 0.075 0.000 1.106 462 F CA 1.101 59.172 58.000 0.119 0.000 1.452 462 F CB -0.975 38.072 39.000 0.079 0.000 1.085 462 F HN -0.261 nan 8.300 nan 0.000 0.569 463 S N -1.872 113.948 115.700 0.199 0.000 2.540 463 S HA 0.011 4.480 4.470 -0.002 0.000 0.218 463 S C 0.268 174.910 174.600 0.070 0.000 0.977 463 S CA -0.260 58.013 58.200 0.122 0.000 0.918 463 S CB -0.033 63.226 63.200 0.099 0.000 0.806 463 S HN 0.290 nan 8.310 nan 0.000 0.496 464 D N 1.183 121.613 120.400 0.051 0.000 2.498 464 D HA 0.239 4.878 4.640 -0.002 0.000 0.247 464 D C -2.229 174.062 176.300 -0.016 0.000 1.070 464 D CA -2.068 51.929 54.000 -0.004 0.000 0.842 464 D CB 2.629 43.399 40.800 -0.051 0.000 1.361 464 D HN -0.096 nan 8.370 nan 0.000 0.484 465 P HA -0.060 nan 4.420 nan 0.000 0.215 465 P C 1.355 178.621 177.300 -0.056 0.000 1.157 465 P CA 1.021 64.109 63.100 -0.020 0.000 0.856 465 P CB 0.189 31.880 31.700 -0.015 0.000 0.786 466 T N 1.168 115.670 114.554 -0.087 0.000 2.665 466 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 466 T C 1.971 176.557 174.700 -0.190 0.000 1.035 466 T CA 1.322 63.346 62.100 -0.126 0.000 1.151 466 T CB -0.951 67.833 68.868 -0.139 0.000 0.862 466 T HN 0.057 nan 8.240 nan 0.000 0.438 467 L N 0.588 121.664 121.223 -0.244 0.000 2.156 467 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 467 L C 2.891 179.627 176.870 -0.224 0.000 1.095 467 L CA 0.947 55.552 54.840 -0.392 0.000 0.770 467 L CB -0.879 40.832 42.059 -0.580 0.000 0.914 467 L HN 0.278 nan 8.230 nan 0.000 0.439 468 T N -1.073 113.425 114.554 -0.093 0.000 2.746 468 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 468 T C 2.153 176.854 174.700 0.002 0.000 1.039 468 T CA 1.642 63.752 62.100 0.017 0.000 1.142 468 T CB -0.098 68.835 68.868 0.107 0.000 0.866 468 T HN 0.259 nan 8.240 nan 0.000 0.444 469 S N 1.448 117.122 115.700 -0.043 0.000 2.368 469 S HA 0.032 4.501 4.470 -0.002 0.000 0.225 469 S C 2.052 176.594 174.600 -0.096 0.000 1.030 469 S CA 0.869 59.037 58.200 -0.053 0.000 0.999 469 S CB -0.478 62.684 63.200 -0.064 0.000 0.844 469 S HN 0.356 nan 8.310 nan 0.000 0.459 470 L N 1.087 122.218 121.223 -0.153 0.000 2.046 470 L HA -0.123 4.215 4.340 -0.002 0.000 0.208 470 L C 2.836 179.607 176.870 -0.166 0.000 1.077 470 L CA 1.158 55.873 54.840 -0.208 0.000 0.747 470 L CB -0.785 41.086 42.059 -0.314 0.000 0.896 470 L HN 0.328 nan 8.230 nan 0.000 0.432 471 A N 0.280 123.058 122.820 -0.070 0.000 1.883 471 A HA -0.222 4.096 4.320 -0.002 0.000 0.217 471 A C 2.345 179.907 177.584 -0.035 0.000 1.186 471 A CA 1.703 53.769 52.037 0.048 0.000 0.624 471 A CB -0.360 18.714 19.000 0.123 0.000 0.822 471 A HN 0.313 nan 8.150 nan 0.000 0.444 472 K N -0.481 119.911 120.400 -0.014 0.000 2.026 472 K HA -0.070 4.248 4.320 -0.002 0.000 0.208 472 K C 1.962 178.479 176.600 -0.138 0.000 1.048 472 K CA 1.352 57.618 56.287 -0.035 0.000 0.929 472 K CB -0.470 32.035 32.500 0.008 0.000 0.713 472 K HN 0.465 nan 8.250 nan 0.000 0.439 473 L N 1.313 122.435 121.223 -0.168 0.000 1.989 473 L HA -0.231 4.108 4.340 -0.002 0.000 0.211 473 L C 2.783 179.413 176.870 -0.400 0.000 1.071 473 L CA 1.587 56.288 54.840 -0.231 0.000 0.749 473 L CB -0.515 41.404 42.059 -0.233 0.000 0.890 473 L HN 0.334 nan 8.230 nan 0.000 0.431 474 M N -1.613 117.666 119.600 -0.534 0.000 2.319 474 M HA -0.156 4.322 4.480 -0.002 0.000 0.265 474 M C 2.006 177.460 176.300 -1.410 0.000 1.068 474 M CA 1.656 56.363 55.300 -0.989 0.000 1.118 474 M CB -0.498 31.552 32.600 -0.917 0.000 1.395 474 M HN 0.021 nan 8.290 nan 0.000 0.435 475 K N 1.165 121.091 120.400 -0.790 0.000 2.097 475 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 475 K C 1.541 177.818 176.600 -0.539 0.000 1.050 475 K CA 1.594 57.591 56.287 -0.483 0.000 0.938 475 K CB -0.087 32.306 32.500 -0.178 0.000 0.718 475 K HN 0.577 nan 8.250 nan 0.000 0.442 476 E N -0.171 119.746 120.200 -0.472 0.000 2.502 476 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 476 E C 1.268 177.748 176.600 -0.200 0.000 1.062 476 E CA 0.058 56.216 56.400 -0.404 0.000 0.867 476 E CB 0.094 29.773 29.700 -0.035 0.000 0.888 476 E HN 0.281 nan 8.360 nan 0.000 0.510 477 C N 0.004 119.095 119.300 -0.349 0.000 2.594 477 C HA 0.035 4.494 4.460 -0.002 0.000 0.265 477 C C 1.138 176.187 174.990 0.099 0.000 1.351 477 C CA -0.346 58.572 59.018 -0.168 0.000 1.744 477 C CB -0.732 26.787 27.740 -0.367 0.000 1.890 477 C HN 0.593 nan 8.230 nan 0.000 0.551 478 W N -1.198 120.033 121.300 -0.114 0.000 2.870 478 W HA 0.374 5.033 4.660 -0.001 0.000 0.358 478 W C 0.180 176.806 176.519 0.178 0.000 1.043 478 W CA -1.370 55.959 57.345 -0.026 0.000 1.692 478 W CB -1.230 28.070 29.460 -0.267 0.000 1.100 478 W HN 0.229 nan 8.180 nan 0.000 0.557 479 Y N 1.783 122.317 120.300 0.389 0.000 2.904 479 Y HA -0.185 4.364 4.550 -0.002 0.000 0.336 479 Y C 2.157 178.227 175.900 0.283 0.000 1.263 479 Y CA 1.009 59.273 58.100 0.273 0.000 1.547 479 Y CB 0.267 38.833 38.460 0.176 0.000 1.272 479 Y HN 0.077 nan 8.280 nan 0.000 0.596 480 Q N 1.821 121.833 119.800 0.353 0.000 2.084 480 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 480 Q C 0.457 176.532 176.000 0.125 0.000 0.978 480 Q CA 1.022 56.936 55.803 0.184 0.000 0.844 480 Q CB 0.002 28.803 28.738 0.104 0.000 0.898 480 Q HN 0.693 nan 8.270 nan 0.000 0.426 481 N N 0.905 119.688 118.700 0.138 0.000 2.416 481 N HA 0.026 4.765 4.740 -0.002 0.000 0.265 481 N C -2.192 173.378 175.510 0.100 0.000 1.195 481 N CA -1.414 51.679 53.050 0.072 0.000 0.943 481 N CB 1.261 39.764 38.487 0.026 0.000 1.115 481 N HN -0.024 nan 8.380 nan 0.000 0.481 482 P HA -0.091 nan 4.420 nan 0.000 0.216 482 P C 0.829 178.173 177.300 0.073 0.000 1.150 482 P CA 1.146 64.293 63.100 0.079 0.000 0.837 482 P CB 0.201 31.907 31.700 0.010 0.000 0.786 483 S N -0.206 115.510 115.700 0.028 0.000 2.419 483 S HA -0.112 4.357 4.470 -0.002 0.000 0.233 483 S C 1.992 176.596 174.600 0.008 0.000 1.016 483 S CA 1.255 59.460 58.200 0.009 0.000 0.974 483 S CB -0.923 62.268 63.200 -0.014 0.000 0.786 483 S HN 0.186 nan 8.310 nan 0.000 0.492 484 A N 1.327 124.143 122.820 -0.007 0.000 2.119 484 A HA 0.110 4.429 4.320 -0.002 0.000 0.216 484 A C 1.112 178.749 177.584 0.088 0.000 1.152 484 A CA 0.143 52.113 52.037 -0.112 0.000 0.708 484 A CB -0.106 18.629 19.000 -0.441 0.000 0.805 484 A HN 0.357 nan 8.150 nan 0.000 0.460 485 R N -0.057 120.583 120.500 0.233 0.000 2.543 485 R HA 0.379 4.718 4.340 -0.002 0.000 0.277 485 R C -0.322 176.099 176.300 0.201 0.000 1.074 485 R CA -0.391 55.897 56.100 0.313 0.000 1.076 485 R CB 0.387 30.860 30.300 0.288 0.000 0.993 485 R HN 0.351 nan 8.270 nan 0.000 0.459 486 L N 1.546 122.880 121.223 0.184 0.000 2.503 486 L HA -0.012 4.326 4.340 -0.002 0.000 0.287 486 L C 1.138 178.091 176.870 0.139 0.000 1.252 486 L CA 0.422 55.339 54.840 0.129 0.000 0.835 486 L CB 0.043 42.153 42.059 0.084 0.000 1.099 486 L HN 0.762 nan 8.230 nan 0.000 0.516 487 T N -1.397 113.233 114.554 0.126 0.000 2.927 487 T HA 0.478 4.827 4.350 -0.002 0.000 0.281 487 T C 0.974 175.768 174.700 0.157 0.000 0.998 487 T CA -0.297 61.892 62.100 0.149 0.000 1.019 487 T CB 1.748 70.688 68.868 0.121 0.000 1.061 487 T HN 0.625 nan 8.240 nan 0.000 0.518 488 A N 0.911 123.840 122.820 0.181 0.000 1.917 488 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 488 A C 2.115 179.756 177.584 0.096 0.000 1.182 488 A CA 1.543 53.649 52.037 0.115 0.000 0.633 488 A CB -1.035 17.939 19.000 -0.042 0.000 0.819 488 A HN 0.769 nan 8.150 nan 0.000 0.448 489 L N -0.723 120.554 121.223 0.090 0.000 2.093 489 L HA -0.042 4.296 4.340 -0.002 0.000 0.208 489 L C 2.394 179.305 176.870 0.068 0.000 1.085 489 L CA 2.125 57.007 54.840 0.070 0.000 0.755 489 L CB -0.569 41.529 42.059 0.067 0.000 0.904 489 L HN 0.418 nan 8.230 nan 0.000 0.435 490 R N -0.032 120.513 120.500 0.075 0.000 2.075 490 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 490 R C 2.131 178.466 176.300 0.058 0.000 1.126 490 R CA 1.847 57.984 56.100 0.062 0.000 0.963 490 R CB -0.672 29.667 30.300 0.064 0.000 0.858 490 R HN 0.450 nan 8.270 nan 0.000 0.435 491 I N 0.593 121.211 120.570 0.079 0.000 2.226 491 I HA -0.272 3.896 4.170 -0.002 0.000 0.245 491 I C 2.477 178.640 176.117 0.077 0.000 1.100 491 I CA 1.559 62.903 61.300 0.073 0.000 1.374 491 I CB -0.390 37.697 38.000 0.145 0.000 1.057 491 I HN 0.255 nan 8.210 nan 0.000 0.413 492 K N 1.230 121.686 120.400 0.093 0.000 2.057 492 K HA -0.245 4.074 4.320 -0.002 0.000 0.207 492 K C 2.507 179.135 176.600 0.046 0.000 1.049 492 K CA 1.838 58.169 56.287 0.073 0.000 0.931 492 K CB -0.039 32.497 32.500 0.060 0.000 0.714 492 K HN 0.017 nan 8.250 nan 0.000 0.440 493 K N 0.079 120.504 120.400 0.042 0.000 2.025 493 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 493 K C 2.069 178.681 176.600 0.020 0.000 1.049 493 K CA 2.089 58.394 56.287 0.031 0.000 0.933 493 K CB -0.948 31.571 32.500 0.032 0.000 0.714 493 K HN 0.496 nan 8.250 nan 0.000 0.438 494 T N 1.818 116.382 114.554 0.017 0.000 2.684 494 T HA -0.049 4.300 4.350 -0.002 0.000 0.267 494 T C 1.809 176.505 174.700 -0.007 0.000 1.036 494 T CA 1.891 63.993 62.100 0.003 0.000 1.148 494 T CB -0.334 68.531 68.868 -0.005 0.000 0.863 494 T HN 0.292 nan 8.240 nan 0.000 0.436 495 L N 0.745 121.965 121.223 -0.004 0.000 2.131 495 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 495 L C 2.747 179.613 176.870 -0.007 0.000 1.092 495 L CA 1.073 55.905 54.840 -0.012 0.000 0.759 495 L CB -0.943 41.117 42.059 0.002 0.000 0.903 495 L HN 0.283 nan 8.230 nan 0.000 0.435 496 T N -0.742 113.815 114.554 0.005 0.000 3.007 496 T HA -0.083 4.266 4.350 -0.002 0.000 0.270 496 T C 1.823 176.522 174.700 -0.001 0.000 1.107 496 T CA 0.723 62.825 62.100 0.004 0.000 1.118 496 T CB 0.038 68.913 68.868 0.012 0.000 0.889 496 T HN 0.266 nan 8.240 nan 0.000 0.506 497 K N 0.823 121.221 120.400 -0.003 0.000 1.995 497 K HA 0.091 4.410 4.320 -0.002 0.000 0.207 497 K C 1.382 177.975 176.600 -0.011 0.000 1.041 497 K CA 0.273 56.557 56.287 -0.004 0.000 0.942 497 K CB -0.518 31.981 32.500 -0.002 0.000 0.731 497 K HN 0.211 nan 8.250 nan 0.000 0.439 498 I N 0.000 120.559 120.570 -0.018 0.000 2.984 498 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 498 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 498 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 498 I HN 0.000 nan 8.210 nan 0.000 0.494