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 3q4u_1_A DATA FIRST_RESID 202 DATA SEQUENCE RTVARDITLL ECVGKGRYGE VWRGSWQGEN VAVKIFSSRD EKSWFRETEL DATA SEQUENCE YNTVMLRHEN ILGFIASDMT SRHSSTQLWL ITHYHEMGSL YDYLQLTTLD DATA SEQUENCE TVSCLRIVLS IASGLAHLHI EIFGTQGKPA IAHRDLKSKN ILVKKNGQCC DATA SEQUENCE IADLGLAVMH SQSTNQLDVG NNPRVGTKRY MAPEVLDETI QVDCFDSYKR DATA SEQUENCE VDIWAFGLVL WEVARRMVSN GIVEDYKPPF YDVVPNDPSF EDMRKVVCVD DATA SEQUENCE QQRPNIPNRW FSDPTLTSLA KLMKECWYQN PSARLTALRI KKTLTKID 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.319 176.300 0.031 0.000 0.893 202 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 202 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 203 T N -1.972 112.627 114.554 0.076 0.000 2.812 203 T HA 0.850 5.198 4.350 -0.002 0.000 0.294 203 T C 0.140 175.037 174.700 0.328 0.000 1.159 203 T CA -0.025 62.192 62.100 0.196 0.000 1.008 203 T CB 1.334 70.371 68.868 0.281 0.000 1.289 203 T HN 1.885 nan 8.240 nan 0.000 0.514 204 V N -0.284 119.807 119.914 0.294 0.000 2.713 204 V HA 0.862 4.981 4.120 -0.002 0.000 0.307 204 V C 1.578 177.759 176.094 0.145 0.000 1.052 204 V CA -0.132 62.308 62.300 0.232 0.000 0.967 204 V CB 0.563 32.435 31.823 0.083 0.000 1.019 204 V HN 1.318 nan 8.190 nan 0.000 0.459 205 A N 2.325 125.156 122.820 0.018 0.000 1.930 205 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 205 A C 2.033 179.412 177.584 -0.340 0.000 1.175 205 A CA 1.074 52.855 52.037 -0.425 0.000 0.627 205 A CB -0.609 18.270 19.000 -0.202 0.000 0.815 205 A HN 0.804 nan 8.150 nan 0.000 0.443 206 R N 0.343 120.704 120.500 -0.231 0.000 2.249 206 R HA -0.089 4.250 4.340 -0.002 0.000 0.230 206 R C 0.250 176.449 176.300 -0.168 0.000 1.121 206 R CA 1.114 57.034 56.100 -0.301 0.000 0.997 206 R CB -0.674 29.443 30.300 -0.305 0.000 0.867 206 R HN 0.483 nan 8.270 nan 0.000 0.465 207 D N -0.103 120.211 120.400 -0.143 0.000 2.339 207 D HA 0.097 4.736 4.640 -0.002 0.000 0.217 207 D C 0.363 176.589 176.300 -0.123 0.000 1.050 207 D CA -0.026 53.925 54.000 -0.082 0.000 0.856 207 D CB 0.092 40.889 40.800 -0.004 0.000 0.922 207 D HN 0.129 nan 8.370 nan 0.000 0.518 208 I N 1.257 121.659 120.570 -0.279 0.000 2.752 208 I HA -0.090 4.079 4.170 -0.002 0.000 0.289 208 I C 0.479 176.536 176.117 -0.100 0.000 1.197 208 I CA 0.649 61.771 61.300 -0.296 0.000 1.432 208 I CB 0.476 38.217 38.000 -0.431 0.000 1.359 208 I HN -0.222 nan 8.210 nan 0.000 0.571 209 T N 7.920 122.429 114.554 -0.075 0.000 2.728 209 T HA 0.382 4.731 4.350 -0.002 0.000 0.296 209 T C 0.109 174.758 174.700 -0.085 0.000 0.940 209 T CA -0.568 61.499 62.100 -0.054 0.000 1.013 209 T CB 0.211 69.069 68.868 -0.016 0.000 0.912 209 T HN 0.272 nan 8.240 nan 0.000 0.484 210 L N 4.643 125.786 121.223 -0.134 0.000 2.361 210 L HA 0.276 4.615 4.340 -0.002 0.000 0.278 210 L C 1.126 178.031 176.870 0.059 0.000 1.113 210 L CA -0.301 54.452 54.840 -0.145 0.000 0.849 210 L CB 0.433 42.164 42.059 -0.548 0.000 1.155 210 L HN 0.634 nan 8.230 nan 0.000 0.452 211 L N 2.599 123.932 121.223 0.182 0.000 2.347 211 L HA 0.219 4.557 4.340 -0.002 0.000 0.196 211 L C 0.462 177.472 176.870 0.234 0.000 1.072 211 L CA 0.395 55.326 54.840 0.152 0.000 0.817 211 L CB 0.241 42.321 42.059 0.034 0.000 1.029 211 L HN 0.706 nan 8.230 nan 0.000 0.478 212 E N -1.118 119.205 120.200 0.206 0.000 2.372 212 E HA 0.199 4.548 4.350 -0.002 0.000 0.279 212 E C -1.550 174.715 176.600 -0.558 0.000 0.946 212 E CA -0.868 55.463 56.400 -0.115 0.000 0.769 212 E CB 1.726 31.362 29.700 -0.107 0.000 1.230 212 E HN -0.051 nan 8.360 nan 0.000 0.442 213 C N 2.914 121.467 119.300 -1.244 0.000 2.482 213 C HA 0.344 4.803 4.460 -0.002 0.000 0.378 213 C C 1.375 176.019 174.990 -0.577 0.000 1.284 213 C CA 0.174 58.352 59.018 -1.400 0.000 1.826 213 C CB -0.568 26.324 27.740 -1.415 0.000 2.473 213 C HN 0.633 nan 8.230 nan 0.000 0.562 214 V N 4.148 123.838 119.914 -0.373 0.000 3.643 214 V HA 0.558 4.677 4.120 -0.002 0.000 0.280 214 V C 0.753 176.783 176.094 -0.108 0.000 1.351 214 V CA 0.744 62.958 62.300 -0.145 0.000 1.073 214 V CB -0.460 31.374 31.823 0.018 0.000 0.863 214 V HN 1.096 nan 8.190 nan 0.000 0.436 215 G N 0.158 108.869 108.800 -0.149 0.000 2.732 215 G HA2 0.592 4.550 3.960 -0.002 0.000 0.296 215 G HA3 0.592 4.550 3.960 -0.002 0.000 0.296 215 G C -1.677 173.165 174.900 -0.095 0.000 1.448 215 G CA -0.729 44.319 45.100 -0.088 0.000 0.911 215 G HN 0.297 nan 8.290 nan 0.000 0.528 216 K N 0.996 121.357 120.400 -0.064 0.000 2.616 216 K HA 0.635 4.954 4.320 -0.002 0.000 0.255 216 K C -0.106 176.476 176.600 -0.030 0.000 0.995 216 K CA -0.408 55.854 56.287 -0.042 0.000 0.860 216 K CB 1.527 33.997 32.500 -0.051 0.000 1.264 216 K HN 0.960 nan 8.250 nan 0.000 0.451 217 G N 0.627 109.416 108.800 -0.018 0.000 3.211 217 G HA2 0.205 4.164 3.960 -0.002 0.000 0.262 217 G HA3 0.205 4.164 3.960 -0.002 0.000 0.262 217 G C 0.070 174.934 174.900 -0.059 0.000 1.352 217 G CA -0.670 44.410 45.100 -0.035 0.000 1.004 217 G HN 0.355 nan 8.290 nan 0.000 0.559 218 R N -1.490 118.914 120.500 -0.161 0.000 2.189 218 R HA 0.068 4.406 4.340 -0.002 0.000 0.218 218 R C 1.765 177.905 176.300 -0.267 0.000 1.074 218 R CA 1.313 57.245 56.100 -0.280 0.000 0.991 218 R CB -0.888 29.122 30.300 -0.482 0.000 0.883 218 R HN 0.656 nan 8.270 nan 0.000 0.457 219 Y N -1.235 119.104 120.300 0.065 0.000 2.449 219 Y HA 0.481 5.029 4.550 -0.003 0.000 0.254 219 Y C 1.434 177.380 175.900 0.076 0.000 1.140 219 Y CA 0.051 58.207 58.100 0.093 0.000 1.272 219 Y CB 1.257 39.786 38.460 0.114 0.000 1.114 219 Y HN 0.402 nan 8.280 nan 0.000 0.525 220 G N -0.152 108.734 108.800 0.144 0.000 2.325 220 G HA2 0.408 4.366 3.960 -0.002 0.000 0.295 220 G HA3 0.408 4.366 3.960 -0.002 0.000 0.295 220 G C -1.836 173.090 174.900 0.042 0.000 1.274 220 G CA -0.883 44.261 45.100 0.074 0.000 0.857 220 G HN -0.042 nan 8.290 nan 0.000 0.499 221 E N -1.404 118.823 120.200 0.046 0.000 2.340 221 E HA 0.597 4.946 4.350 -0.002 0.000 0.273 221 E C -1.240 175.406 176.600 0.076 0.000 0.891 221 E CA -0.788 55.658 56.400 0.077 0.000 0.757 221 E CB 3.171 33.013 29.700 0.236 0.000 1.231 221 E HN 0.356 nan 8.360 nan 0.000 0.439 222 V N 1.864 121.791 119.914 0.023 0.000 2.495 222 V HA 0.469 4.587 4.120 -0.002 0.000 0.298 222 V C -1.152 174.937 176.094 -0.008 0.000 1.031 222 V CA -0.808 61.524 62.300 0.054 0.000 0.871 222 V CB 0.938 32.777 31.823 0.028 0.000 0.988 222 V HN 0.606 nan 8.190 nan 0.000 0.432 223 W N 2.453 123.690 121.300 -0.105 0.000 2.689 223 W HA 0.658 5.320 4.660 0.004 0.000 0.340 223 W C 0.222 176.673 176.519 -0.113 0.000 1.060 223 W CA -0.795 56.479 57.345 -0.118 0.000 1.218 223 W CB 1.448 30.783 29.460 -0.208 0.000 1.410 223 W HN 0.402 nan 8.180 nan 0.000 0.528 224 R N 1.622 122.151 120.500 0.047 0.000 2.298 224 R HA 0.590 4.929 4.340 -0.002 0.000 0.310 224 R C 0.169 176.403 176.300 -0.111 0.000 1.068 224 R CA 0.033 55.998 56.100 -0.225 0.000 0.957 224 R CB 0.137 30.176 30.300 -0.435 0.000 1.003 224 R HN 0.726 nan 8.270 nan 0.000 0.454 225 G N 0.812 109.507 108.800 -0.175 0.000 2.569 225 G HA2 0.368 4.326 3.960 -0.002 0.000 0.300 225 G HA3 0.368 4.326 3.960 -0.002 0.000 0.300 225 G C -1.519 173.320 174.900 -0.102 0.000 1.269 225 G CA -0.511 44.514 45.100 -0.125 0.000 0.959 225 G HN 0.503 nan 8.290 nan 0.000 0.478 226 S N -0.392 115.280 115.700 -0.046 0.000 2.478 226 S HA 0.607 5.076 4.470 -0.002 0.000 0.312 226 S C -1.853 172.818 174.600 0.120 0.000 1.094 226 S CA -0.583 57.630 58.200 0.022 0.000 1.081 226 S CB 0.904 64.111 63.200 0.013 0.000 1.007 226 S HN 0.513 nan 8.310 nan 0.000 0.475 227 W N 4.661 125.935 121.300 -0.045 0.000 2.587 227 W HA 0.374 5.028 4.660 -0.010 0.000 0.324 227 W C -0.280 176.224 176.519 -0.024 0.000 1.008 227 W CA -1.097 56.230 57.345 -0.028 0.000 1.265 227 W CB 0.168 29.606 29.460 -0.037 0.000 1.328 227 W HN 0.892 nan 8.180 nan 0.000 0.432 228 Q N 3.519 123.472 119.800 0.255 0.000 2.453 228 Q HA -0.230 4.109 4.340 -0.002 0.000 0.294 228 Q C 1.166 177.192 176.000 0.043 0.000 1.295 228 Q CA 1.587 57.436 55.803 0.076 0.000 0.853 228 Q CB -1.497 27.205 28.738 -0.060 0.000 1.193 228 Q HN 1.158 nan 8.270 nan 0.000 0.461 229 G N -0.670 108.169 108.800 0.065 0.000 2.179 229 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 229 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 229 G C -0.123 174.794 174.900 0.029 0.000 0.977 229 G CA 0.629 45.751 45.100 0.037 0.000 0.641 229 G HN 0.430 nan 8.290 nan 0.000 0.533 230 E N 0.231 120.456 120.200 0.043 0.000 2.227 230 E HA 0.401 4.749 4.350 -0.002 0.000 0.268 230 E C -0.487 176.134 176.600 0.035 0.000 0.907 230 E CA -1.106 55.314 56.400 0.034 0.000 0.786 230 E CB 0.828 30.542 29.700 0.024 0.000 1.191 230 E HN 0.146 nan 8.360 nan 0.000 0.411 231 N N 1.366 120.067 118.700 0.002 0.000 2.492 231 N HA 0.138 4.877 4.740 -0.002 0.000 0.262 231 N C -0.481 175.026 175.510 -0.005 0.000 1.202 231 N CA 0.099 53.100 53.050 -0.082 0.000 0.926 231 N CB 1.001 39.394 38.487 -0.156 0.000 1.078 231 N HN 0.282 nan 8.380 nan 0.000 0.454 232 V N -1.656 118.230 119.914 -0.046 0.000 3.102 232 V HA 0.934 5.052 4.120 -0.002 0.000 0.312 232 V C -0.435 175.661 176.094 0.004 0.000 1.135 232 V CA -1.331 60.985 62.300 0.028 0.000 1.022 232 V CB 1.555 33.423 31.823 0.075 0.000 1.056 232 V HN 0.616 nan 8.190 nan 0.000 0.436 233 A N 1.365 124.249 122.820 0.108 0.000 2.304 233 A HA 0.843 5.161 4.320 -0.002 0.000 0.323 233 A C -0.613 176.980 177.584 0.015 0.000 1.195 233 A CA -0.646 51.483 52.037 0.152 0.000 0.826 233 A CB 1.336 20.480 19.000 0.240 0.000 1.184 233 A HN 1.398 nan 8.150 nan 0.000 0.496 234 V N 3.260 123.147 119.914 -0.045 0.000 2.350 234 V HA 0.306 4.425 4.120 -0.002 0.000 0.285 234 V C 0.130 176.155 176.094 -0.115 0.000 1.014 234 V CA -0.607 61.574 62.300 -0.200 0.000 0.831 234 V CB 1.183 32.654 31.823 -0.587 0.000 1.000 234 V HN 0.921 nan 8.190 nan 0.000 0.433 235 K N 5.572 125.957 120.400 -0.025 0.000 2.276 235 K HA 0.591 4.910 4.320 -0.002 0.000 0.285 235 K C -0.870 175.733 176.600 0.005 0.000 1.062 235 K CA -0.391 55.879 56.287 -0.029 0.000 0.918 235 K CB 0.725 33.192 32.500 -0.056 0.000 1.055 235 K HN 0.649 nan 8.250 nan 0.000 0.477 236 I N 5.802 126.357 120.570 -0.025 0.000 2.330 236 I HA 0.244 4.412 4.170 -0.002 0.000 0.289 236 I C -0.614 175.594 176.117 0.152 0.000 1.001 236 I CA -0.775 60.602 61.300 0.128 0.000 1.193 236 I CB 0.744 38.778 38.000 0.058 0.000 1.345 236 I HN 0.481 nan 8.210 nan 0.000 0.461 237 F N 3.786 123.858 119.950 0.203 0.000 2.384 237 F HA 0.251 4.775 4.527 -0.004 0.000 0.338 237 F C 1.240 177.134 175.800 0.157 0.000 1.103 237 F CA -0.236 57.884 58.000 0.200 0.000 1.157 237 F CB 1.442 40.582 39.000 0.233 0.000 1.167 237 F HN 0.426 nan 8.300 nan 0.000 0.529 238 S N 1.343 117.245 115.700 0.338 0.000 2.568 238 S HA -0.002 4.466 4.470 -0.002 0.000 0.282 238 S C 1.129 175.866 174.600 0.228 0.000 1.338 238 S CA -0.333 58.016 58.200 0.249 0.000 1.045 238 S CB 0.715 64.059 63.200 0.240 0.000 0.873 238 S HN 0.700 nan 8.310 nan 0.000 0.516 239 S N 4.183 119.969 115.700 0.143 0.000 2.419 239 S HA -0.082 4.387 4.470 -0.002 0.000 0.233 239 S C 1.735 176.399 174.600 0.107 0.000 1.016 239 S CA 0.870 59.125 58.200 0.091 0.000 0.974 239 S CB -0.319 62.909 63.200 0.047 0.000 0.786 239 S HN 0.780 nan 8.310 nan 0.000 0.492 240 R N 1.041 121.626 120.500 0.141 0.000 2.241 240 R HA -0.000 4.339 4.340 -0.002 0.000 0.224 240 R C 0.758 177.152 176.300 0.157 0.000 1.101 240 R CA 1.211 57.399 56.100 0.148 0.000 0.995 240 R CB -0.142 30.268 30.300 0.183 0.000 0.870 240 R HN 0.260 nan 8.270 nan 0.000 0.463 241 D N 0.057 120.579 120.400 0.203 0.000 2.559 241 D HA -0.009 4.629 4.640 -0.002 0.000 0.234 241 D C 1.008 177.423 176.300 0.192 0.000 1.226 241 D CA -0.062 54.050 54.000 0.187 0.000 0.830 241 D CB 0.308 41.272 40.800 0.273 0.000 1.028 241 D HN 0.117 nan 8.370 nan 0.000 0.492 242 E N 0.276 120.558 120.200 0.137 0.000 2.153 242 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 242 E C 1.438 178.145 176.600 0.179 0.000 0.988 242 E CA 0.999 57.472 56.400 0.122 0.000 0.811 242 E CB 0.274 30.013 29.700 0.064 0.000 0.746 242 E HN 0.171 nan 8.360 nan 0.000 0.466 243 K N -0.131 120.344 120.400 0.125 0.000 2.148 243 K HA -0.030 4.288 4.320 -0.002 0.000 0.204 243 K C 2.267 178.928 176.600 0.101 0.000 1.050 243 K CA 1.142 57.507 56.287 0.130 0.000 0.942 243 K CB 0.099 32.645 32.500 0.076 0.000 0.724 243 K HN 0.000 nan 8.250 nan 0.000 0.446 244 S N 0.620 116.359 115.700 0.066 0.000 2.355 244 S HA -0.169 4.300 4.470 -0.002 0.000 0.222 244 S C 1.441 175.973 174.600 -0.115 0.000 1.031 244 S CA 1.062 59.288 58.200 0.044 0.000 0.993 244 S CB -0.327 62.989 63.200 0.195 0.000 0.859 244 S HN 0.495 nan 8.310 nan 0.000 0.453 245 W N 1.771 122.680 121.300 -0.650 0.000 2.318 245 W HA -0.227 4.431 4.660 -0.002 0.000 0.313 245 W C 1.838 178.197 176.519 -0.266 0.000 1.221 245 W CA 1.364 58.124 57.345 -0.975 0.000 1.266 245 W CB -0.643 28.159 29.460 -1.096 0.000 1.150 245 W HN 0.261 nan 8.180 nan 0.000 0.496 246 F N 1.629 121.385 119.950 -0.324 0.000 2.146 246 F HA -0.120 4.405 4.527 -0.004 0.000 0.298 246 F C 2.565 178.113 175.800 -0.420 0.000 1.096 246 F CA 2.330 60.012 58.000 -0.529 0.000 1.275 246 F CB -0.849 38.086 39.000 -0.108 0.000 1.008 246 F HN -0.165 nan 8.300 nan 0.000 0.480 247 R N 0.912 121.231 120.500 -0.302 0.000 2.081 247 R HA -0.131 4.207 4.340 -0.002 0.000 0.235 247 R C 2.196 178.258 176.300 -0.396 0.000 1.131 247 R CA 1.971 57.873 56.100 -0.331 0.000 0.960 247 R CB -0.654 29.556 30.300 -0.150 0.000 0.856 247 R HN 0.392 nan 8.270 nan 0.000 0.436 248 E N -1.044 118.961 120.200 -0.326 0.000 2.051 248 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 248 E C 1.826 178.257 176.600 -0.282 0.000 0.991 248 E CA 1.811 58.069 56.400 -0.236 0.000 0.799 248 E CB -0.090 29.623 29.700 0.023 0.000 0.748 248 E HN 0.385 nan 8.360 nan 0.000 0.449 249 T N 1.181 115.439 114.554 -0.493 0.000 2.684 249 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 249 T C 1.718 176.098 174.700 -0.533 0.000 1.036 249 T CA 1.284 63.070 62.100 -0.523 0.000 1.148 249 T CB -0.225 68.095 68.868 -0.913 0.000 0.863 249 T HN 0.214 nan 8.240 nan 0.000 0.436 250 E N 0.465 120.237 120.200 -0.713 0.000 2.058 250 E HA -0.102 4.246 4.350 -0.002 0.000 0.194 250 E C 2.320 178.675 176.600 -0.408 0.000 0.997 250 E CA 0.926 56.964 56.400 -0.602 0.000 0.801 250 E CB -0.291 28.971 29.700 -0.729 0.000 0.746 250 E HN 0.394 nan 8.360 nan 0.000 0.450 251 L N -0.157 120.824 121.223 -0.404 0.000 1.989 251 L HA -0.246 4.092 4.340 -0.002 0.000 0.211 251 L C 2.465 179.131 176.870 -0.340 0.000 1.071 251 L CA 1.438 56.060 54.840 -0.363 0.000 0.749 251 L CB -0.383 41.416 42.059 -0.433 0.000 0.890 251 L HN 0.226 nan 8.230 nan 0.000 0.431 252 Y N 0.171 120.214 120.300 -0.427 0.000 2.314 252 Y HA -0.168 4.381 4.550 -0.001 0.000 0.293 252 Y C 2.356 177.873 175.900 -0.639 0.000 1.129 252 Y CA 1.347 59.091 58.100 -0.594 0.000 1.201 252 Y CB -0.349 37.490 38.460 -1.036 0.000 0.999 252 Y HN 0.473 nan 8.280 nan 0.000 0.541 253 N N -1.398 117.059 118.700 -0.404 0.000 2.236 253 N HA -0.028 4.711 4.740 -0.002 0.000 0.196 253 N C 0.994 176.413 175.510 -0.151 0.000 1.114 253 N CA 1.130 54.019 53.050 -0.269 0.000 0.859 253 N CB -0.491 37.877 38.487 -0.198 0.000 0.982 253 N HN 0.306 nan 8.380 nan 0.000 0.493 254 T N -3.829 110.624 114.554 -0.167 0.000 3.058 254 T HA 0.193 4.541 4.350 -0.002 0.000 0.247 254 T C 1.510 176.153 174.700 -0.094 0.000 0.987 254 T CA 0.392 62.422 62.100 -0.116 0.000 1.062 254 T CB -0.601 68.189 68.868 -0.130 0.000 1.048 254 T HN -0.134 nan 8.240 nan 0.000 0.468 255 V N 2.084 121.927 119.914 -0.118 0.000 2.951 255 V HA 0.195 4.314 4.120 -0.002 0.000 0.255 255 V C 0.975 177.041 176.094 -0.046 0.000 1.088 255 V CA 0.930 63.177 62.300 -0.089 0.000 1.109 255 V CB -0.908 30.843 31.823 -0.120 0.000 0.724 255 V HN 0.542 nan 8.190 nan 0.000 0.471 256 M N -1.515 118.058 119.600 -0.046 0.000 2.503 256 M HA -0.172 4.306 4.480 -0.002 0.000 0.208 256 M C -0.267 176.082 176.300 0.081 0.000 0.434 256 M CA 0.228 55.539 55.300 0.019 0.000 0.551 256 M CB -2.137 30.483 32.600 0.033 0.000 2.025 256 M HN 0.284 nan 8.290 nan 0.000 0.827 257 L N 1.601 122.867 121.223 0.072 0.000 2.584 257 L HA 0.253 4.592 4.340 -0.002 0.000 0.272 257 L C 0.804 177.836 176.870 0.270 0.000 1.195 257 L CA 1.507 56.426 54.840 0.132 0.000 0.920 257 L CB 0.116 42.163 42.059 -0.021 0.000 1.173 257 L HN 0.430 nan 8.230 nan 0.000 0.489 258 R N 4.720 125.383 120.500 0.272 0.000 2.523 258 R HA 0.369 4.708 4.340 -0.002 0.000 0.278 258 R C -1.789 174.634 176.300 0.205 0.000 1.150 258 R CA -0.657 55.589 56.100 0.243 0.000 0.987 258 R CB 0.695 31.105 30.300 0.184 0.000 1.232 258 R HN 0.845 nan 8.270 nan 0.000 0.424 259 H N 2.401 121.486 119.070 0.025 0.000 3.114 259 H HA -0.011 4.544 4.556 -0.002 0.000 0.325 259 H C -0.441 174.857 175.328 -0.050 0.000 1.206 259 H CA -0.092 55.884 56.048 -0.121 0.000 1.316 259 H CB 2.054 31.620 29.762 -0.326 0.000 1.981 259 H HN 0.860 nan 8.280 nan 0.000 0.527 260 E N 2.624 122.599 120.200 -0.376 0.000 2.171 260 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 260 E C -0.098 176.506 176.600 0.007 0.000 0.997 260 E CA 1.983 58.272 56.400 -0.186 0.000 0.810 260 E CB 0.137 29.668 29.700 -0.281 0.000 0.738 260 E HN 0.559 nan 8.360 nan 0.000 0.467 261 N N -0.433 118.417 118.700 0.250 0.000 2.273 261 N HA 0.263 5.002 4.740 -0.002 0.000 0.231 261 N C -0.932 174.694 175.510 0.194 0.000 1.134 261 N CA -0.152 53.021 53.050 0.206 0.000 0.856 261 N CB 0.957 39.566 38.487 0.204 0.000 1.068 261 N HN 0.041 nan 8.380 nan 0.000 0.510 262 I N 1.026 121.736 120.570 0.233 0.000 2.465 262 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 262 I C -0.569 175.711 176.117 0.272 0.000 1.014 262 I CA -1.269 60.172 61.300 0.235 0.000 1.093 262 I CB 1.947 40.101 38.000 0.258 0.000 1.267 262 I HN -0.041 nan 8.210 nan 0.000 0.431 263 L N 5.738 127.138 121.223 0.296 0.000 2.601 263 L HA 0.165 4.503 4.340 -0.002 0.000 0.277 263 L C 0.784 177.867 176.870 0.354 0.000 1.219 263 L CA 0.509 55.543 54.840 0.323 0.000 0.915 263 L CB 0.252 42.507 42.059 0.327 0.000 1.160 263 L HN 0.706 nan 8.230 nan 0.000 0.494 264 G N 5.400 114.406 108.800 0.343 0.000 2.367 264 G HA2 0.109 4.067 3.960 -0.002 0.000 0.280 264 G HA3 0.109 4.067 3.960 -0.002 0.000 0.280 264 G C -0.406 174.611 174.900 0.195 0.000 1.175 264 G CA -0.485 44.836 45.100 0.368 0.000 1.001 264 G HN 0.664 nan 8.290 nan 0.000 0.437 265 F N 3.280 123.092 119.950 -0.229 0.000 2.529 265 F HA 0.347 4.874 4.527 -0.001 0.000 0.365 265 F C 0.975 176.670 175.800 -0.176 0.000 1.102 265 F CA -0.290 57.434 58.000 -0.460 0.000 1.271 265 F CB 0.660 39.163 39.000 -0.827 0.000 1.120 265 F HN 0.340 nan 8.300 nan 0.000 0.579 266 I N 3.349 123.394 120.570 -0.876 0.000 3.570 266 I HA 0.394 4.563 4.170 -0.002 0.000 0.270 266 I C 0.387 175.942 176.117 -0.937 0.000 1.162 266 I CA 0.224 61.122 61.300 -0.670 0.000 1.413 266 I CB 0.145 37.941 38.000 -0.341 0.000 1.437 266 I HN 0.653 nan 8.210 nan 0.000 0.457 267 A N -0.196 121.979 122.820 -1.074 0.000 2.610 267 A HA 0.735 5.054 4.320 -0.002 0.000 0.291 267 A C -1.165 176.324 177.584 -0.159 0.000 1.086 267 A CA -0.332 51.403 52.037 -0.503 0.000 0.677 267 A CB 1.794 20.832 19.000 0.062 0.000 1.278 267 A HN -0.045 nan 8.150 nan 0.000 0.414 268 S N -0.071 115.777 115.700 0.246 0.000 2.548 268 S HA 0.711 5.180 4.470 -0.002 0.000 0.286 268 S C -1.988 172.855 174.600 0.405 0.000 1.098 268 S CA -0.450 58.016 58.200 0.443 0.000 0.930 268 S CB 1.556 65.045 63.200 0.482 0.000 1.070 268 S HN 0.782 nan 8.310 nan 0.000 0.480 269 D N 2.929 123.611 120.400 0.469 0.000 2.947 269 D HA 0.349 4.988 4.640 -0.002 0.000 0.224 269 D C -1.562 174.771 176.300 0.054 0.000 1.230 269 D CA -0.315 53.813 54.000 0.214 0.000 0.871 269 D CB 1.845 42.661 40.800 0.026 0.000 1.671 269 D HN 0.538 nan 8.370 nan 0.000 0.507 270 M N 2.693 122.242 119.600 -0.085 0.000 2.433 270 M HA 0.366 4.845 4.480 -0.002 0.000 0.290 270 M C -1.952 174.184 176.300 -0.273 0.000 1.173 270 M CA -0.299 54.794 55.300 -0.345 0.000 0.905 270 M CB 1.989 34.277 32.600 -0.519 0.000 1.692 270 M HN 0.440 nan 8.290 nan 0.000 0.462 271 T N 2.175 116.534 114.554 -0.326 0.000 2.952 271 T HA 0.649 4.997 4.350 -0.002 0.000 0.305 271 T C -1.851 172.711 174.700 -0.230 0.000 1.064 271 T CA -0.255 61.695 62.100 -0.250 0.000 1.008 271 T CB 1.387 70.098 68.868 -0.262 0.000 1.078 271 T HN 0.751 nan 8.240 nan 0.000 0.459 272 S N 2.793 118.383 115.700 -0.183 0.000 2.548 272 S HA 0.838 5.307 4.470 -0.002 0.000 0.276 272 S C -1.148 173.356 174.600 -0.159 0.000 1.129 272 S CA -0.769 57.336 58.200 -0.159 0.000 0.931 272 S CB 1.178 64.293 63.200 -0.141 0.000 1.068 272 S HN 0.975 nan 8.310 nan 0.000 0.480 273 R N 2.433 122.837 120.500 -0.161 0.000 2.664 273 R HA 0.420 4.758 4.340 -0.002 0.000 0.266 273 R C -1.154 175.064 176.300 -0.136 0.000 1.046 273 R CA -0.341 55.613 56.100 -0.244 0.000 0.885 273 R CB 0.364 30.434 30.300 -0.383 0.000 1.254 273 R HN 0.822 nan 8.270 nan 0.000 0.465 274 H N 1.763 120.809 119.070 -0.040 0.000 2.791 274 H HA -0.152 4.402 4.556 -0.002 0.000 0.302 274 H C -0.204 175.107 175.328 -0.029 0.000 1.198 274 H CA 1.044 57.073 56.048 -0.032 0.000 1.145 274 H CB -1.823 27.921 29.762 -0.030 0.000 1.385 274 H HN 0.783 nan 8.280 nan 0.000 0.409 275 S N -2.500 113.237 115.700 0.062 0.000 3.146 275 S HA -0.225 4.244 4.470 -0.002 0.000 0.285 275 S C 0.674 175.281 174.600 0.011 0.000 1.293 275 S CA 1.272 59.487 58.200 0.025 0.000 1.137 275 S CB -0.864 62.353 63.200 0.030 0.000 1.357 275 S HN 0.890 nan 8.310 nan 0.000 0.678 276 S N 1.203 116.906 115.700 0.006 0.000 2.442 276 S HA 0.625 5.093 4.470 -0.002 0.000 0.297 276 S C -0.241 174.324 174.600 -0.059 0.000 1.131 276 S CA -0.097 58.095 58.200 -0.014 0.000 1.092 276 S CB 1.074 64.274 63.200 -0.001 0.000 0.998 276 S HN 0.272 nan 8.310 nan 0.000 0.478 277 T N 5.413 119.928 114.554 -0.066 0.000 2.841 277 T HA 0.396 4.744 4.350 -0.002 0.000 0.285 277 T C -0.999 173.625 174.700 -0.126 0.000 0.991 277 T CA -0.622 61.406 62.100 -0.120 0.000 0.966 277 T CB 1.445 70.237 68.868 -0.125 0.000 0.962 277 T HN 0.674 nan 8.240 nan 0.000 0.438 278 Q N 2.763 122.442 119.800 -0.202 0.000 2.347 278 Q HA 0.523 4.862 4.340 -0.002 0.000 0.262 278 Q C -1.008 174.801 176.000 -0.319 0.000 0.980 278 Q CA -0.532 55.147 55.803 -0.206 0.000 0.867 278 Q CB 1.757 30.313 28.738 -0.304 0.000 1.242 278 Q HN 0.519 nan 8.270 nan 0.000 0.453 279 L N 3.136 124.276 121.223 -0.138 0.000 2.345 279 L HA 0.474 4.813 4.340 -0.002 0.000 0.274 279 L C -1.264 175.776 176.870 0.284 0.000 0.999 279 L CA -0.609 54.008 54.840 -0.372 0.000 0.849 279 L CB 0.760 42.548 42.059 -0.452 0.000 1.220 279 L HN 0.468 nan 8.230 nan 0.000 0.422 280 W N 4.499 125.797 121.300 -0.003 0.000 2.587 280 W HA 0.594 5.254 4.660 -0.001 0.000 0.324 280 W C -0.771 176.064 176.519 0.526 0.000 1.040 280 W CA -1.128 56.370 57.345 0.255 0.000 1.222 280 W CB 1.735 31.239 29.460 0.074 0.000 1.381 280 W HN 0.118 nan 8.180 nan 0.000 0.483 281 L N 4.880 126.538 121.223 0.724 0.000 2.325 281 L HA 0.616 4.955 4.340 -0.002 0.000 0.281 281 L C -1.038 175.995 176.870 0.272 0.000 1.004 281 L CA -0.515 54.662 54.840 0.561 0.000 0.823 281 L CB 0.854 43.320 42.059 0.678 0.000 1.236 281 L HN 0.257 nan 8.230 nan 0.000 0.415 282 I N 4.681 125.325 120.570 0.123 0.000 2.321 282 I HA 0.578 4.747 4.170 -0.002 0.000 0.291 282 I C 0.441 176.489 176.117 -0.115 0.000 0.998 282 I CA 0.078 61.369 61.300 -0.015 0.000 1.227 282 I CB 1.663 39.638 38.000 -0.041 0.000 1.368 282 I HN 0.748 nan 8.210 nan 0.000 0.466 283 T N 0.699 115.220 114.554 -0.056 0.000 2.864 283 T HA 0.525 4.873 4.350 -0.002 0.000 0.289 283 T C -0.222 174.426 174.700 -0.086 0.000 1.082 283 T CA -0.898 61.155 62.100 -0.079 0.000 1.009 283 T CB 0.704 69.602 68.868 0.051 0.000 1.234 283 T HN 0.442 nan 8.240 nan 0.000 0.526 284 H N -0.211 118.859 119.070 -0.001 0.000 2.897 284 H HA 0.287 4.843 4.556 -0.001 0.000 0.347 284 H C -0.936 174.306 175.328 -0.144 0.000 1.068 284 H CA 0.595 56.604 56.048 -0.065 0.000 1.426 284 H CB 0.183 29.890 29.762 -0.091 0.000 1.410 284 H HN 0.565 nan 8.280 nan 0.000 0.597 285 Y N 3.606 123.803 120.300 -0.172 0.000 2.326 285 Y HA 0.170 4.720 4.550 0.000 0.000 0.337 285 Y C -0.558 175.104 175.900 -0.396 0.000 1.023 285 Y CA -0.691 57.296 58.100 -0.189 0.000 1.143 285 Y CB 0.438 38.853 38.460 -0.075 0.000 1.183 285 Y HN 0.646 nan 8.280 nan 0.000 0.485 286 H N 6.662 125.390 119.070 -0.570 0.000 2.673 286 H HA 0.115 4.670 4.556 -0.001 0.000 0.293 286 H C 0.752 175.697 175.328 -0.639 0.000 1.065 286 H CA -0.087 55.700 56.048 -0.434 0.000 1.236 286 H CB 1.031 30.665 29.762 -0.214 0.000 1.389 286 H HN 0.903 nan 8.280 nan 0.000 0.481 287 E N 2.328 122.290 120.200 -0.397 0.000 2.338 287 E HA -0.107 4.242 4.350 -0.002 0.000 0.197 287 E C 0.780 177.332 176.600 -0.080 0.000 1.007 287 E CA 0.709 56.971 56.400 -0.231 0.000 0.849 287 E CB 0.148 29.897 29.700 0.082 0.000 0.774 287 E HN 0.474 nan 8.360 nan 0.000 0.506 288 M N 0.848 120.418 119.600 -0.051 0.000 2.562 288 M HA 0.126 4.604 4.480 -0.002 0.000 0.257 288 M C 1.128 177.432 176.300 0.007 0.000 1.099 288 M CA 0.831 56.137 55.300 0.010 0.000 1.099 288 M CB 0.089 32.689 32.600 -0.001 0.000 1.427 288 M HN 0.374 nan 8.290 nan 0.000 0.489 289 G N 0.725 109.492 108.800 -0.054 0.000 2.593 289 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.237 289 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.237 289 G C -0.117 174.778 174.900 -0.008 0.000 1.312 289 G CA -0.209 44.872 45.100 -0.032 0.000 0.896 289 G HN 0.566 nan 8.290 nan 0.000 0.574 290 S N -0.804 114.916 115.700 0.033 0.000 2.645 290 S HA 0.530 4.999 4.470 -0.002 0.000 0.266 290 S C 1.524 176.161 174.600 0.060 0.000 1.258 290 S CA 0.373 58.602 58.200 0.048 0.000 0.990 290 S CB 1.595 64.849 63.200 0.090 0.000 0.967 290 S HN 1.924 nan 8.310 nan 0.000 0.556 291 L N 0.898 122.153 121.223 0.053 0.000 2.046 291 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 291 L C 2.180 179.111 176.870 0.102 0.000 1.077 291 L CA 1.837 56.718 54.840 0.068 0.000 0.747 291 L CB -1.344 40.745 42.059 0.049 0.000 0.896 291 L HN 0.887 nan 8.230 nan 0.000 0.432 292 Y N 0.661 120.953 120.300 -0.013 0.000 2.069 292 Y HA -0.350 4.199 4.550 -0.002 0.000 0.278 292 Y C 2.277 178.063 175.900 -0.191 0.000 1.175 292 Y CA 2.348 60.383 58.100 -0.109 0.000 1.134 292 Y CB -0.417 38.013 38.460 -0.051 0.000 0.965 292 Y HN 0.350 nan 8.280 nan 0.000 0.498 293 D N -1.015 119.389 120.400 0.008 0.000 2.097 293 D HA -0.246 4.393 4.640 -0.002 0.000 0.195 293 D C 1.970 178.208 176.300 -0.103 0.000 0.989 293 D CA 1.782 55.741 54.000 -0.068 0.000 0.827 293 D CB -0.866 39.964 40.800 0.050 0.000 0.966 293 D HN 0.497 nan 8.370 nan 0.000 0.456 294 Y N 1.299 121.511 120.300 -0.146 0.000 2.224 294 Y HA -0.103 4.445 4.550 -0.002 0.000 0.289 294 Y C 2.187 177.993 175.900 -0.157 0.000 1.146 294 Y CA 1.160 59.186 58.100 -0.124 0.000 1.182 294 Y CB -0.252 38.158 38.460 -0.085 0.000 0.983 294 Y HN -0.093 nan 8.280 nan 0.000 0.524 295 L N 0.081 121.227 121.223 -0.128 0.000 2.478 295 L HA -0.155 4.184 4.340 -0.002 0.000 0.223 295 L C 2.233 178.954 176.870 -0.249 0.000 1.140 295 L CA 0.274 55.018 54.840 -0.160 0.000 0.842 295 L CB -0.460 41.589 42.059 -0.017 0.000 0.953 295 L HN 0.245 nan 8.230 nan 0.000 0.452 296 Q N 0.268 119.833 119.800 -0.391 0.000 2.061 296 Q HA -0.141 4.197 4.340 -0.002 0.000 0.204 296 Q C 2.105 177.994 176.000 -0.184 0.000 0.984 296 Q CA 1.621 57.224 55.803 -0.332 0.000 0.846 296 Q CB -0.017 28.505 28.738 -0.359 0.000 0.902 296 Q HN 0.548 nan 8.270 nan 0.000 0.421 297 L N -0.727 120.371 121.223 -0.208 0.000 2.685 297 L HA 0.135 4.474 4.340 -0.002 0.000 0.235 297 L C 0.510 177.258 176.870 -0.203 0.000 1.070 297 L CA -0.029 54.708 54.840 -0.172 0.000 0.888 297 L CB 0.413 42.380 42.059 -0.153 0.000 1.203 297 L HN -0.049 nan 8.230 nan 0.000 0.499 298 T N 1.328 115.695 114.554 -0.312 0.000 2.930 298 T HA 0.231 4.579 4.350 -0.002 0.000 0.306 298 T C 0.404 174.959 174.700 -0.242 0.000 1.045 298 T CA 0.049 61.931 62.100 -0.362 0.000 1.134 298 T CB 0.915 69.329 68.868 -0.757 0.000 0.961 298 T HN 0.269 nan 8.240 nan 0.000 0.545 299 T N 0.726 115.173 114.554 -0.177 0.000 2.940 299 T HA 0.750 5.099 4.350 -0.002 0.000 0.288 299 T C -0.516 174.124 174.700 -0.100 0.000 1.033 299 T CA -1.084 60.941 62.100 -0.125 0.000 1.033 299 T CB 0.764 69.572 68.868 -0.100 0.000 1.079 299 T HN 0.406 nan 8.240 nan 0.000 0.496 300 L N 2.033 123.205 121.223 -0.084 0.000 2.342 300 L HA 0.586 4.925 4.340 -0.002 0.000 0.271 300 L C -0.119 176.707 176.870 -0.073 0.000 1.008 300 L CA -1.246 53.557 54.840 -0.060 0.000 0.818 300 L CB 1.782 43.808 42.059 -0.054 0.000 1.296 300 L HN 0.843 nan 8.230 nan 0.000 0.427 301 D N -0.667 119.698 120.400 -0.058 0.000 2.506 301 D HA 0.176 4.814 4.640 -0.002 0.000 0.272 301 D C 0.763 177.018 176.300 -0.076 0.000 1.214 301 D CA -0.555 53.406 54.000 -0.065 0.000 1.067 301 D CB 0.508 41.278 40.800 -0.049 0.000 1.117 301 D HN 0.435 nan 8.370 nan 0.000 0.578 302 T N -0.486 114.022 114.554 -0.078 0.000 2.746 302 T HA -0.095 4.253 4.350 -0.002 0.000 0.267 302 T C 1.897 176.554 174.700 -0.071 0.000 1.039 302 T CA 1.307 63.355 62.100 -0.087 0.000 1.142 302 T CB -0.310 68.510 68.868 -0.079 0.000 0.866 302 T HN 0.270 nan 8.240 nan 0.000 0.444 303 V N 2.186 122.068 119.914 -0.053 0.000 2.295 303 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 303 V C 2.851 178.921 176.094 -0.040 0.000 1.049 303 V CA 2.176 64.451 62.300 -0.043 0.000 1.024 303 V CB -0.891 30.912 31.823 -0.034 0.000 0.648 303 V HN 0.682 nan 8.190 nan 0.000 0.447 304 S N -1.165 114.514 115.700 -0.035 0.000 2.387 304 S HA -0.233 4.236 4.470 -0.002 0.000 0.226 304 S C 2.086 176.668 174.600 -0.031 0.000 1.026 304 S CA 1.385 59.572 58.200 -0.022 0.000 0.972 304 S CB -1.060 62.143 63.200 0.005 0.000 0.814 304 S HN 0.619 nan 8.310 nan 0.000 0.477 305 C N 1.556 120.824 119.300 -0.054 0.000 2.432 305 C HA 0.119 4.578 4.460 -0.002 0.000 0.277 305 C C 2.610 177.555 174.990 -0.074 0.000 1.249 305 C CA 0.836 59.808 59.018 -0.077 0.000 1.725 305 C CB -1.718 25.945 27.740 -0.129 0.000 2.028 305 C HN 0.686 nan 8.230 nan 0.000 0.477 306 L N 0.462 121.643 121.223 -0.070 0.000 2.093 306 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 306 L C 2.970 179.819 176.870 -0.035 0.000 1.085 306 L CA 1.737 56.545 54.840 -0.053 0.000 0.755 306 L CB -0.773 41.255 42.059 -0.051 0.000 0.904 306 L HN 0.405 nan 8.230 nan 0.000 0.435 307 R N 0.740 121.217 120.500 -0.038 0.000 2.073 307 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 307 R C 2.313 178.591 176.300 -0.037 0.000 1.134 307 R CA 1.526 57.605 56.100 -0.035 0.000 0.952 307 R CB -0.230 30.045 30.300 -0.041 0.000 0.850 307 R HN 0.265 nan 8.270 nan 0.000 0.433 308 I N 0.715 121.258 120.570 -0.045 0.000 2.099 308 I HA -0.293 3.876 4.170 -0.002 0.000 0.239 308 I C 2.422 178.528 176.117 -0.018 0.000 1.066 308 I CA 1.735 63.006 61.300 -0.049 0.000 1.324 308 I CB -0.350 37.619 38.000 -0.052 0.000 1.037 308 I HN 0.196 nan 8.210 nan 0.000 0.401 309 V N -1.029 118.877 119.914 -0.014 0.000 2.548 309 V HA -0.172 3.947 4.120 -0.002 0.000 0.249 309 V C 2.339 178.501 176.094 0.114 0.000 1.055 309 V CA 1.225 63.546 62.300 0.035 0.000 1.065 309 V CB -0.774 31.041 31.823 -0.013 0.000 0.681 309 V HN 0.362 nan 8.190 nan 0.000 0.462 310 L N 2.509 123.764 121.223 0.054 0.000 2.093 310 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 310 L C 2.780 179.678 176.870 0.048 0.000 1.085 310 L CA 2.420 57.289 54.840 0.048 0.000 0.755 310 L CB -0.857 41.211 42.059 0.015 0.000 0.904 310 L HN 0.645 nan 8.230 nan 0.000 0.435 311 S N -0.718 115.001 115.700 0.032 0.000 2.368 311 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 311 S C 2.083 176.718 174.600 0.058 0.000 1.030 311 S CA 1.500 59.718 58.200 0.031 0.000 0.999 311 S CB -1.026 62.171 63.200 -0.006 0.000 0.844 311 S HN 0.502 nan 8.310 nan 0.000 0.459 312 I N 2.586 123.208 120.570 0.086 0.000 2.179 312 I HA -0.155 4.014 4.170 -0.002 0.000 0.242 312 I C 3.136 179.338 176.117 0.141 0.000 1.088 312 I CA 1.209 62.594 61.300 0.142 0.000 1.357 312 I CB -0.796 37.329 38.000 0.208 0.000 1.051 312 I HN 0.423 nan 8.210 nan 0.000 0.409 313 A N -0.230 122.682 122.820 0.153 0.000 1.940 313 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 313 A C 2.503 180.023 177.584 -0.107 0.000 1.176 313 A CA 2.359 54.328 52.037 -0.113 0.000 0.631 313 A CB -0.804 18.126 19.000 -0.117 0.000 0.814 313 A HN 0.398 nan 8.150 nan 0.000 0.446 314 S N -0.877 114.814 115.700 -0.016 0.000 2.368 314 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 314 S C 2.040 176.614 174.600 -0.043 0.000 1.029 314 S CA 1.550 59.758 58.200 0.012 0.000 0.988 314 S CB -0.648 62.610 63.200 0.098 0.000 0.838 314 S HN 0.713 nan 8.310 nan 0.000 0.462 315 G N 1.520 110.306 108.800 -0.022 0.000 2.446 315 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.217 315 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.217 315 G C 1.383 176.215 174.900 -0.113 0.000 1.168 315 G CA 1.139 46.193 45.100 -0.077 0.000 0.771 315 G HN 0.486 nan 8.290 nan 0.000 0.551 316 L N 1.252 122.391 121.223 -0.141 0.000 2.056 316 L HA 0.218 4.556 4.340 -0.002 0.000 0.207 316 L C 3.144 179.798 176.870 -0.360 0.000 1.078 316 L CA 1.984 56.657 54.840 -0.277 0.000 0.749 316 L CB -0.715 41.123 42.059 -0.368 0.000 0.901 316 L HN 0.249 nan 8.230 nan 0.000 0.433 317 A N -1.326 121.338 122.820 -0.259 0.000 1.908 317 A HA -0.340 3.979 4.320 -0.002 0.000 0.218 317 A C 2.278 179.810 177.584 -0.086 0.000 1.181 317 A CA 2.011 53.954 52.037 -0.158 0.000 0.627 317 A CB -1.077 17.863 19.000 -0.100 0.000 0.818 317 A HN 0.699 nan 8.150 nan 0.000 0.445 318 H N -0.140 118.798 119.070 -0.220 0.000 2.353 318 H HA -0.037 4.517 4.556 -0.002 0.000 0.300 318 H C 1.772 177.016 175.328 -0.139 0.000 1.090 318 H CA 1.980 57.880 56.048 -0.247 0.000 1.327 318 H CB -0.274 29.116 29.762 -0.620 0.000 1.383 318 H HN 0.381 nan 8.280 nan 0.000 0.508 319 L N -0.721 120.421 121.223 -0.135 0.000 1.989 319 L HA -0.237 4.102 4.340 -0.002 0.000 0.211 319 L C 2.427 179.338 176.870 0.067 0.000 1.071 319 L CA 1.894 56.702 54.840 -0.053 0.000 0.749 319 L CB -0.646 41.444 42.059 0.051 0.000 0.890 319 L HN 0.521 nan 8.230 nan 0.000 0.431 320 H N -1.070 117.985 119.070 -0.025 0.000 2.457 320 H HA 0.023 4.578 4.556 -0.002 0.000 0.294 320 H C 0.921 176.274 175.328 0.041 0.000 1.064 320 H CA -0.056 56.024 56.048 0.054 0.000 1.330 320 H CB 0.449 30.226 29.762 0.025 0.000 1.395 320 H HN 0.215 nan 8.280 nan 0.000 0.541 321 I N 1.950 122.553 120.570 0.056 0.000 2.396 321 I HA 0.023 4.192 4.170 -0.002 0.000 0.292 321 I C 0.176 176.210 176.117 -0.139 0.000 0.999 321 I CA -0.490 60.790 61.300 -0.033 0.000 1.310 321 I CB 1.166 39.129 38.000 -0.062 0.000 1.404 321 I HN 0.153 nan 8.210 nan 0.000 0.496 322 E N 7.487 127.579 120.200 -0.181 0.000 2.313 322 E HA 0.346 4.695 4.350 -0.002 0.000 0.276 322 E C -1.219 175.071 176.600 -0.516 0.000 1.031 322 E CA -0.380 55.829 56.400 -0.318 0.000 0.857 322 E CB 0.904 30.419 29.700 -0.308 0.000 1.040 322 E HN 0.514 nan 8.360 nan 0.000 0.408 323 I N 4.911 125.208 120.570 -0.456 0.000 2.433 323 I HA 0.289 4.457 4.170 -0.002 0.000 0.292 323 I C -0.733 175.168 176.117 -0.360 0.000 1.001 323 I CA -0.876 60.185 61.300 -0.399 0.000 1.119 323 I CB 0.864 38.764 38.000 -0.167 0.000 1.289 323 I HN 0.474 nan 8.210 nan 0.000 0.438 324 F N 2.986 122.935 119.950 -0.001 0.000 2.408 324 F HA 0.826 5.352 4.527 -0.002 0.000 0.325 324 F C 0.994 176.796 175.800 0.004 0.000 1.082 324 F CA -0.626 57.372 58.000 -0.004 0.000 1.032 324 F CB 1.135 40.133 39.000 -0.004 0.000 1.259 324 F HN 0.657 nan 8.300 nan 0.000 0.503 325 G N 0.413 109.345 108.800 0.221 0.000 2.592 325 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.684 325 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.684 325 G C 0.431 175.378 174.900 0.079 0.000 1.291 325 G CA -0.418 44.752 45.100 0.117 0.000 0.891 325 G HN 0.715 nan 8.290 nan 0.000 0.544 326 T N 0.537 115.126 114.554 0.057 0.000 2.737 326 T HA -0.121 4.227 4.350 -0.002 0.000 0.269 326 T C 1.716 176.442 174.700 0.045 0.000 1.040 326 T CA 2.160 64.286 62.100 0.043 0.000 1.142 326 T CB -0.171 68.719 68.868 0.036 0.000 0.861 326 T HN 0.531 nan 8.240 nan 0.000 0.456 327 Q N 1.120 120.951 119.800 0.051 0.000 2.242 327 Q HA 0.346 4.685 4.340 -0.002 0.000 0.246 327 Q C 0.748 176.780 176.000 0.054 0.000 0.883 327 Q CA -0.180 55.656 55.803 0.055 0.000 0.984 327 Q CB 0.016 28.791 28.738 0.061 0.000 1.096 327 Q HN 0.498 nan 8.270 nan 0.000 0.452 328 G N 1.302 110.129 108.800 0.044 0.000 2.547 328 G HA2 0.531 4.489 3.960 -0.002 0.000 0.291 328 G HA3 0.531 4.489 3.960 -0.002 0.000 0.291 328 G C -0.354 174.538 174.900 -0.012 0.000 1.211 328 G CA -0.449 44.663 45.100 0.020 0.000 0.950 328 G HN 0.213 nan 8.290 nan 0.000 0.504 329 K N -0.436 119.926 120.400 -0.064 0.000 2.562 329 K HA 0.455 4.774 4.320 -0.002 0.000 0.267 329 K C -3.214 173.309 176.600 -0.127 0.000 0.938 329 K CA -1.739 54.492 56.287 -0.093 0.000 0.840 329 K CB 2.286 34.713 32.500 -0.122 0.000 1.390 329 K HN 0.276 nan 8.250 nan 0.000 0.428 330 P HA -0.002 nan 4.420 nan 0.000 0.271 330 P C -0.493 176.716 177.300 -0.152 0.000 1.233 330 P CA -0.253 62.759 63.100 -0.146 0.000 0.789 330 P CB 0.404 32.012 31.700 -0.153 0.000 0.951 331 A N 2.007 124.728 122.820 -0.165 0.000 2.477 331 A HA 0.415 4.734 4.320 -0.002 0.000 0.246 331 A C 0.198 177.782 177.584 -0.000 0.000 1.078 331 A CA -0.018 51.968 52.037 -0.085 0.000 0.770 331 A CB -0.737 18.197 19.000 -0.110 0.000 1.011 331 A HN 0.449 nan 8.150 nan 0.000 0.494 332 I N 1.370 122.063 120.570 0.204 0.000 2.533 332 I HA 0.541 4.709 4.170 -0.002 0.000 0.290 332 I C 0.322 176.655 176.117 0.360 0.000 1.056 332 I CA -0.411 61.031 61.300 0.236 0.000 1.057 332 I CB 2.110 40.150 38.000 0.067 0.000 1.240 332 I HN 0.701 nan 8.210 nan 0.000 0.423 333 A N 4.141 127.139 122.820 0.296 0.000 2.324 333 A HA 0.413 4.732 4.320 -0.002 0.000 0.330 333 A C 0.322 178.014 177.584 0.179 0.000 1.165 333 A CA -0.393 51.737 52.037 0.155 0.000 0.813 333 A CB 0.792 19.724 19.000 -0.113 0.000 1.197 333 A HN 0.901 nan 8.150 nan 0.000 0.484 334 H N 1.299 120.456 119.070 0.146 0.000 2.329 334 H HA 0.033 4.588 4.556 -0.002 0.000 0.306 334 H C 0.681 176.063 175.328 0.091 0.000 1.062 334 H CA 1.838 57.948 56.048 0.103 0.000 1.364 334 H CB 0.120 29.953 29.762 0.117 0.000 1.409 334 H HN 0.911 nan 8.280 nan 0.000 0.519 335 R N -0.670 120.051 120.500 0.367 0.000 3.728 335 R HA -0.164 4.175 4.340 -0.002 0.000 0.478 335 R C -0.582 175.906 176.300 0.313 0.000 0.932 335 R CA 1.184 57.452 56.100 0.280 0.000 1.317 335 R CB -1.497 28.901 30.300 0.164 0.000 1.987 335 R HN 0.316 nan 8.270 nan 0.000 0.509 336 D N 0.308 121.014 120.400 0.510 0.000 2.997 336 D HA 0.179 4.817 4.640 -0.002 0.000 0.362 336 D C -1.147 175.272 176.300 0.198 0.000 1.298 336 D CA -0.421 53.782 54.000 0.339 0.000 0.756 336 D CB 0.405 41.366 40.800 0.268 0.000 1.216 336 D HN -0.004 nan 8.370 nan 0.000 0.496 337 L N 2.174 123.395 121.223 -0.002 0.000 2.410 337 L HA 0.417 4.756 4.340 -0.002 0.000 0.273 337 L C 0.058 176.766 176.870 -0.270 0.000 1.152 337 L CA 0.685 55.379 54.840 -0.243 0.000 0.855 337 L CB 0.109 42.078 42.059 -0.150 0.000 1.129 337 L HN 0.287 nan 8.230 nan 0.000 0.463 338 K N 0.578 120.770 120.400 -0.347 0.000 2.711 338 K HA 0.276 4.595 4.320 -0.002 0.000 0.294 338 K C 0.160 176.624 176.600 -0.227 0.000 1.037 338 K CA -0.100 55.790 56.287 -0.662 0.000 0.858 338 K CB 0.441 32.296 32.500 -1.075 0.000 1.521 338 K HN 0.288 nan 8.250 nan 0.000 0.386 339 S N 0.061 115.731 115.700 -0.052 0.000 2.447 339 S HA -0.088 4.381 4.470 -0.002 0.000 0.233 339 S C 1.227 175.894 174.600 0.112 0.000 1.006 339 S CA 0.706 58.982 58.200 0.128 0.000 0.957 339 S CB -0.348 63.047 63.200 0.326 0.000 0.773 339 S HN 0.597 nan 8.310 nan 0.000 0.507 340 K N 1.215 121.635 120.400 0.034 0.000 2.365 340 K HA 0.152 4.470 4.320 -0.002 0.000 0.199 340 K C 0.535 177.143 176.600 0.013 0.000 1.045 340 K CA 0.614 56.899 56.287 -0.003 0.000 0.962 340 K CB -0.137 32.288 32.500 -0.125 0.000 0.759 340 K HN 0.265 nan 8.250 nan 0.000 0.469 341 N N 0.661 119.363 118.700 0.003 0.000 2.295 341 N HA 0.160 4.899 4.740 -0.002 0.000 0.221 341 N C -0.620 174.917 175.510 0.045 0.000 1.129 341 N CA 0.337 53.415 53.050 0.046 0.000 0.836 341 N CB 0.397 38.928 38.487 0.073 0.000 1.040 341 N HN 0.102 nan 8.380 nan 0.000 0.494 342 I N 0.833 121.419 120.570 0.028 0.000 2.498 342 I HA 0.258 4.427 4.170 -0.002 0.000 0.290 342 I C -0.773 175.342 176.117 -0.004 0.000 1.032 342 I CA -0.793 60.515 61.300 0.013 0.000 1.073 342 I CB 2.210 40.210 38.000 -0.000 0.000 1.251 342 I HN -0.322 nan 8.210 nan 0.000 0.426 343 L N 6.231 127.431 121.223 -0.040 0.000 2.322 343 L HA 0.542 4.881 4.340 -0.002 0.000 0.279 343 L C -0.106 176.640 176.870 -0.208 0.000 1.036 343 L CA -0.807 53.974 54.840 -0.099 0.000 0.807 343 L CB 1.766 43.768 42.059 -0.095 0.000 1.226 343 L HN 0.228 nan 8.230 nan 0.000 0.433 344 V N 3.255 123.030 119.914 -0.232 0.000 2.439 344 V HA 0.380 4.498 4.120 -0.002 0.000 0.282 344 V C 0.455 176.362 176.094 -0.311 0.000 1.039 344 V CA -0.918 61.180 62.300 -0.338 0.000 0.913 344 V CB 1.554 33.047 31.823 -0.550 0.000 0.983 344 V HN 0.675 nan 8.190 nan 0.000 0.460 345 K N 2.821 123.035 120.400 -0.311 0.000 2.106 345 K HA 0.437 4.756 4.320 -0.002 0.000 0.246 345 K C 0.776 177.302 176.600 -0.123 0.000 0.987 345 K CA -0.804 55.365 56.287 -0.196 0.000 0.904 345 K CB 1.494 33.873 32.500 -0.201 0.000 1.071 345 K HN 0.425 nan 8.250 nan 0.000 0.453 346 K N 1.041 121.420 120.400 -0.036 0.000 2.097 346 K HA -0.167 4.151 4.320 -0.002 0.000 0.206 346 K C 1.379 177.957 176.600 -0.038 0.000 1.049 346 K CA 1.763 58.036 56.287 -0.023 0.000 0.933 346 K CB -0.125 32.381 32.500 0.010 0.000 0.717 346 K HN 0.527 nan 8.250 nan 0.000 0.442 347 N N -0.225 118.446 118.700 -0.048 0.000 2.571 347 N HA -0.053 4.686 4.740 -0.002 0.000 0.189 347 N C 0.991 176.461 175.510 -0.068 0.000 1.154 347 N CA 1.226 54.246 53.050 -0.050 0.000 0.907 347 N CB 0.228 38.686 38.487 -0.048 0.000 0.977 347 N HN 0.267 nan 8.380 nan 0.000 0.449 348 G N -1.235 107.503 108.800 -0.103 0.000 2.195 348 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.246 348 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.246 348 G C -0.134 174.682 174.900 -0.139 0.000 0.984 348 G CA 0.212 45.238 45.100 -0.123 0.000 0.633 348 G HN 0.510 nan 8.290 nan 0.000 0.525 349 Q N -0.562 119.162 119.800 -0.128 0.000 2.318 349 Q HA 0.613 4.952 4.340 -0.002 0.000 0.222 349 Q C 0.082 175.984 176.000 -0.163 0.000 1.003 349 Q CA -0.017 55.716 55.803 -0.118 0.000 0.936 349 Q CB 1.398 30.081 28.738 -0.092 0.000 1.204 349 Q HN 0.389 nan 8.270 nan 0.000 0.524 350 C N 0.359 119.583 119.300 -0.128 0.000 2.630 350 C HA 0.787 5.245 4.460 -0.002 0.000 0.346 350 C C -0.229 174.699 174.990 -0.103 0.000 1.245 350 C CA -0.815 58.119 59.018 -0.141 0.000 1.804 350 C CB 0.844 28.527 27.740 -0.096 0.000 2.279 350 C HN 0.977 nan 8.230 nan 0.000 0.498 351 C N 0.353 119.588 119.300 -0.108 0.000 2.783 351 C HA 0.765 5.224 4.460 -0.002 0.000 0.312 351 C C -0.831 174.175 174.990 0.026 0.000 1.182 351 C CA -0.827 58.176 59.018 -0.025 0.000 1.432 351 C CB -0.603 27.118 27.740 -0.031 0.000 1.933 351 C HN 0.812 nan 8.230 nan 0.000 0.473 352 I N 2.877 123.497 120.570 0.082 0.000 2.395 352 I HA 0.599 4.767 4.170 -0.002 0.000 0.289 352 I C 0.800 177.035 176.117 0.196 0.000 1.023 352 I CA 0.259 61.624 61.300 0.108 0.000 1.350 352 I CB 1.284 39.340 38.000 0.093 0.000 1.409 352 I HN 1.033 nan 8.210 nan 0.000 0.507 353 A N 3.991 126.943 122.820 0.220 0.000 2.387 353 A HA 0.624 4.943 4.320 -0.002 0.000 0.298 353 A C -0.407 177.378 177.584 0.336 0.000 1.165 353 A CA -0.377 51.824 52.037 0.273 0.000 0.814 353 A CB 1.078 20.208 19.000 0.217 0.000 1.357 353 A HN 0.771 nan 8.150 nan 0.000 0.443 354 D N -0.883 119.678 120.400 0.269 0.000 3.241 354 D HA -0.110 4.529 4.640 -0.002 0.000 0.248 354 D C -0.235 176.051 176.300 -0.023 0.000 1.093 354 D CA 0.623 54.741 54.000 0.197 0.000 0.940 354 D CB -1.250 39.674 40.800 0.207 0.000 0.980 354 D HN 0.463 nan 8.370 nan 0.000 0.421 355 L N 0.735 121.915 121.223 -0.071 0.000 2.653 355 L HA 0.288 4.626 4.340 -0.002 0.000 0.232 355 L C 2.435 179.182 176.870 -0.206 0.000 1.169 355 L CA 0.401 55.072 54.840 -0.283 0.000 0.951 355 L CB 0.115 41.997 42.059 -0.295 0.000 1.181 355 L HN 0.362 nan 8.230 nan 0.000 0.460 356 G N 0.171 108.927 108.800 -0.074 0.000 2.598 356 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.215 356 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.215 356 G C 1.306 176.169 174.900 -0.062 0.000 1.131 356 G CA 0.148 45.233 45.100 -0.026 0.000 0.785 356 G HN 0.328 nan 8.290 nan 0.000 0.539 357 L N 0.751 121.916 121.223 -0.097 0.000 2.700 357 L HA 0.366 4.705 4.340 -0.002 0.000 0.234 357 L C 1.439 178.243 176.870 -0.110 0.000 1.156 357 L CA -0.556 54.239 54.840 -0.075 0.000 0.946 357 L CB 0.052 42.099 42.059 -0.021 0.000 1.216 357 L HN 0.184 nan 8.230 nan 0.000 0.493 358 A N 1.042 123.770 122.820 -0.152 0.000 2.445 358 A HA 0.408 4.727 4.320 -0.002 0.000 0.242 358 A C 0.054 177.568 177.584 -0.116 0.000 1.075 358 A CA -0.108 51.848 52.037 -0.136 0.000 0.777 358 A CB 0.461 19.365 19.000 -0.160 0.000 1.013 358 A HN 0.109 nan 8.150 nan 0.000 0.493 359 V N -0.035 119.828 119.914 -0.086 0.000 2.815 359 V HA 0.913 5.032 4.120 -0.002 0.000 0.314 359 V C -0.430 175.730 176.094 0.110 0.000 1.064 359 V CA -0.972 61.283 62.300 -0.074 0.000 0.952 359 V CB 1.530 33.171 31.823 -0.302 0.000 1.020 359 V HN 0.868 nan 8.190 nan 0.000 0.439 360 M N 3.317 122.949 119.600 0.054 0.000 2.619 360 M HA 0.666 5.145 4.480 -0.002 0.000 0.297 360 M C -0.787 175.386 176.300 -0.211 0.000 1.229 360 M CA -0.271 55.001 55.300 -0.046 0.000 0.860 360 M CB 2.138 34.679 32.600 -0.099 0.000 1.741 360 M HN 1.030 nan 8.290 nan 0.000 0.462 361 H N -0.277 118.425 119.070 -0.614 0.000 2.974 361 H HA 0.680 5.235 4.556 -0.002 0.000 0.366 361 H C -1.944 173.137 175.328 -0.412 0.000 1.155 361 H CA -0.418 55.244 56.048 -0.645 0.000 1.186 361 H CB 1.763 30.744 29.762 -1.303 0.000 1.799 361 H HN 0.666 nan 8.280 nan 0.000 0.541 362 S N 3.351 118.529 115.700 -0.870 0.000 2.500 362 S HA 0.126 4.595 4.470 -0.002 0.000 0.301 362 S C 0.985 175.258 174.600 -0.544 0.000 1.092 362 S CA -0.667 57.237 58.200 -0.495 0.000 1.030 362 S CB 2.439 65.472 63.200 -0.279 0.000 1.031 362 S HN 0.755 nan 8.310 nan 0.000 0.483 363 Q N 1.867 121.582 119.800 -0.142 0.000 2.083 363 Q HA -0.107 4.232 4.340 -0.002 0.000 0.198 363 Q C 2.161 178.149 176.000 -0.019 0.000 0.969 363 Q CA 1.674 57.493 55.803 0.027 0.000 0.838 363 Q CB -0.108 28.762 28.738 0.220 0.000 0.900 363 Q HN 0.874 nan 8.270 nan 0.000 0.436 364 S N -0.450 115.231 115.700 -0.032 0.000 2.368 364 S HA -0.162 4.307 4.470 -0.002 0.000 0.225 364 S C 2.005 176.566 174.600 -0.064 0.000 1.030 364 S CA 1.699 59.865 58.200 -0.057 0.000 0.999 364 S CB -0.772 62.388 63.200 -0.066 0.000 0.844 364 S HN 0.550 nan 8.310 nan 0.000 0.459 365 T N -2.439 112.058 114.554 -0.095 0.000 3.051 365 T HA 0.212 4.561 4.350 -0.002 0.000 0.255 365 T C 0.829 175.474 174.700 -0.091 0.000 1.085 365 T CA 0.495 62.541 62.100 -0.089 0.000 1.109 365 T CB -0.652 68.155 68.868 -0.102 0.000 0.921 365 T HN 0.377 nan 8.240 nan 0.000 0.488 366 N N 0.817 119.430 118.700 -0.146 0.000 2.747 366 N HA -0.163 4.575 4.740 -0.002 0.000 0.249 366 N C -0.478 174.983 175.510 -0.081 0.000 1.107 366 N CA 0.707 53.708 53.050 -0.082 0.000 0.707 366 N CB -1.501 37.018 38.487 0.054 0.000 1.054 366 N HN 0.741 nan 8.380 nan 0.000 0.555 367 Q N 0.352 120.015 119.800 -0.229 0.000 2.257 367 Q HA 0.591 4.930 4.340 -0.002 0.000 0.255 367 Q C -0.805 175.136 176.000 -0.098 0.000 0.920 367 Q CA -0.713 55.022 55.803 -0.113 0.000 0.927 367 Q CB 0.995 29.665 28.738 -0.112 0.000 1.229 367 Q HN 0.354 nan 8.270 nan 0.000 0.433 368 L N 3.663 124.924 121.223 0.064 0.000 2.275 368 L HA 0.471 4.810 4.340 -0.002 0.000 0.288 368 L C -1.261 175.633 176.870 0.040 0.000 1.046 368 L CA 0.043 54.955 54.840 0.120 0.000 0.805 368 L CB 1.408 43.599 42.059 0.219 0.000 1.193 368 L HN 0.614 nan 8.230 nan 0.000 0.426 369 D N 3.808 124.211 120.400 0.004 0.000 2.464 369 D HA 0.175 4.813 4.640 -0.002 0.000 0.243 369 D C 0.570 176.847 176.300 -0.037 0.000 1.104 369 D CA -0.253 53.733 54.000 -0.024 0.000 0.883 369 D CB 1.366 42.132 40.800 -0.056 0.000 1.050 369 D HN 0.410 nan 8.370 nan 0.000 0.524 370 V N 1.872 121.763 119.914 -0.038 0.000 3.608 370 V HA 0.440 4.559 4.120 -0.002 0.000 0.269 370 V C 1.291 177.347 176.094 -0.064 0.000 1.245 370 V CA 0.745 62.990 62.300 -0.091 0.000 1.138 370 V CB -0.753 31.024 31.823 -0.076 0.000 0.841 370 V HN 0.654 nan 8.190 nan 0.000 0.451 371 G N 2.178 110.959 108.800 -0.033 0.000 2.575 371 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.267 371 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.267 371 G C -0.213 174.687 174.900 0.001 0.000 1.264 371 G CA 0.320 45.414 45.100 -0.010 0.000 0.935 371 G HN 1.571 nan 8.290 nan 0.000 0.568 372 N N 0.372 119.080 118.700 0.013 0.000 2.571 372 N HA 0.479 5.217 4.740 -0.002 0.000 0.286 372 N C -1.510 174.010 175.510 0.018 0.000 1.138 372 N CA -0.683 52.376 53.050 0.015 0.000 0.859 372 N CB 1.599 40.096 38.487 0.017 0.000 1.414 372 N HN 0.756 nan 8.380 nan 0.000 0.529 373 N N 2.616 121.323 118.700 0.012 0.000 2.478 373 N HA 0.393 5.132 4.740 -0.002 0.000 0.291 373 N C -2.022 173.494 175.510 0.010 0.000 1.090 373 N CA -1.176 51.880 53.050 0.010 0.000 0.911 373 N CB 2.458 40.945 38.487 0.001 0.000 1.546 373 N HN 0.316 nan 8.380 nan 0.000 0.500 374 P HA 0.003 nan 4.420 nan 0.000 0.233 374 P C 0.251 177.561 177.300 0.017 0.000 1.167 374 P CA 0.169 63.280 63.100 0.018 0.000 0.770 374 P CB 0.661 32.375 31.700 0.025 0.000 0.837 375 R N 1.494 121.985 120.500 -0.014 0.000 2.570 375 R HA 0.222 4.561 4.340 -0.002 0.000 0.277 375 R C -0.013 176.300 176.300 0.022 0.000 1.039 375 R CA -0.020 56.052 56.100 -0.047 0.000 1.065 375 R CB 0.415 30.606 30.300 -0.181 0.000 0.964 375 R HN -0.032 nan 8.270 nan 0.000 0.428 376 V N 1.532 121.491 119.914 0.075 0.000 2.994 376 V HA 0.750 4.868 4.120 -0.002 0.000 0.318 376 V C 0.583 176.771 176.094 0.157 0.000 1.085 376 V CA -0.554 61.818 62.300 0.120 0.000 0.998 376 V CB 1.443 33.349 31.823 0.137 0.000 1.063 376 V HN 0.866 nan 8.190 nan 0.000 0.447 377 G N 0.772 109.681 108.800 0.180 0.000 2.684 377 G HA2 0.401 4.359 3.960 -0.002 0.000 0.255 377 G HA3 0.401 4.359 3.960 -0.002 0.000 0.255 377 G C 0.103 175.144 174.900 0.235 0.000 1.219 377 G CA -0.087 45.137 45.100 0.206 0.000 0.901 377 G HN 1.017 nan 8.290 nan 0.000 0.548 378 T N 0.709 115.411 114.554 0.247 0.000 2.888 378 T HA 0.085 4.434 4.350 -0.002 0.000 0.301 378 T C 1.569 176.443 174.700 0.291 0.000 1.001 378 T CA 0.055 62.317 62.100 0.269 0.000 1.147 378 T CB 1.202 70.231 68.868 0.269 0.000 0.931 378 T HN 0.521 nan 8.240 nan 0.000 0.541 379 K N 2.398 122.942 120.400 0.240 0.000 2.097 379 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 379 K C 2.426 179.113 176.600 0.145 0.000 1.049 379 K CA 0.950 57.344 56.287 0.179 0.000 0.933 379 K CB -0.015 32.577 32.500 0.153 0.000 0.717 379 K HN 0.415 nan 8.250 nan 0.000 0.442 380 R N 0.159 120.776 120.500 0.195 0.000 2.127 380 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 380 R C 1.103 177.482 176.300 0.132 0.000 1.134 380 R CA 1.535 57.712 56.100 0.129 0.000 0.975 380 R CB -0.022 30.355 30.300 0.128 0.000 0.865 380 R HN 0.270 nan 8.270 nan 0.000 0.447 381 Y N -0.624 119.831 120.300 0.258 0.000 2.457 381 Y HA 0.227 4.776 4.550 -0.002 0.000 0.263 381 Y C 0.379 176.528 175.900 0.415 0.000 1.164 381 Y CA -0.411 57.903 58.100 0.356 0.000 1.274 381 Y CB 0.375 39.006 38.460 0.285 0.000 1.097 381 Y HN -0.054 nan 8.280 nan 0.000 0.523 382 M N 0.944 120.740 119.600 0.326 0.000 2.238 382 M HA 0.237 4.716 4.480 -0.002 0.000 0.350 382 M C 0.620 176.814 176.300 -0.177 0.000 1.321 382 M CA -0.224 55.146 55.300 0.117 0.000 1.097 382 M CB 0.566 33.166 32.600 -0.000 0.000 1.713 382 M HN 0.222 nan 8.290 nan 0.000 0.455 383 A N 5.607 128.135 122.820 -0.487 0.000 2.406 383 A HA 0.294 4.612 4.320 -0.002 0.000 0.243 383 A C -1.757 175.307 177.584 -0.866 0.000 1.082 383 A CA -1.261 50.006 52.037 -1.283 0.000 0.786 383 A CB -0.411 18.159 19.000 -0.717 0.000 1.029 383 A HN 0.622 nan 8.150 nan 0.000 0.495 384 P HA -0.210 nan 4.420 nan 0.000 0.216 384 P C 1.260 178.359 177.300 -0.334 0.000 1.153 384 P CA 1.774 64.554 63.100 -0.533 0.000 0.858 384 P CB 0.025 31.475 31.700 -0.417 0.000 0.789 385 E N -0.242 119.785 120.200 -0.289 0.000 2.204 385 E HA -0.081 4.267 4.350 -0.002 0.000 0.194 385 E C 1.791 178.314 176.600 -0.128 0.000 0.989 385 E CA 1.140 57.436 56.400 -0.173 0.000 0.824 385 E CB -1.255 28.356 29.700 -0.148 0.000 0.756 385 E HN 0.107 nan 8.360 nan 0.000 0.477 386 V N 1.707 121.533 119.914 -0.147 0.000 2.379 386 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 386 V C 2.599 178.696 176.094 0.005 0.000 1.044 386 V CA 1.268 63.545 62.300 -0.038 0.000 1.036 386 V CB -0.506 31.310 31.823 -0.012 0.000 0.664 386 V HN 0.166 nan 8.190 nan 0.000 0.453 387 L N 1.071 122.181 121.223 -0.189 0.000 2.156 387 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 387 L C 1.947 178.731 176.870 -0.144 0.000 1.095 387 L CA 1.575 56.179 54.840 -0.394 0.000 0.770 387 L CB -0.572 41.157 42.059 -0.550 0.000 0.914 387 L HN 0.550 nan 8.230 nan 0.000 0.439 388 D N -1.223 119.123 120.400 -0.090 0.000 2.340 388 D HA -0.060 4.579 4.640 -0.002 0.000 0.217 388 D C 0.332 176.645 176.300 0.022 0.000 1.081 388 D CA -0.146 53.840 54.000 -0.024 0.000 0.842 388 D CB -0.164 40.597 40.800 -0.064 0.000 0.934 388 D HN 0.283 nan 8.370 nan 0.000 0.511 389 E N -1.028 119.204 120.200 0.054 0.000 2.722 389 E HA -0.241 4.108 4.350 -0.002 0.000 0.265 389 E C 0.358 176.962 176.600 0.006 0.000 1.081 389 E CA 1.068 57.499 56.400 0.053 0.000 0.781 389 E CB -2.133 27.610 29.700 0.071 0.000 1.372 389 E HN 0.624 nan 8.360 nan 0.000 0.423 390 T N -2.037 112.503 114.554 -0.022 0.000 3.081 390 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 390 T C 0.931 175.597 174.700 -0.056 0.000 1.100 390 T CA -0.224 61.854 62.100 -0.036 0.000 1.038 390 T CB 0.164 69.006 68.868 -0.044 0.000 0.962 390 T HN 0.358 nan 8.240 nan 0.000 0.516 391 I N 2.504 123.033 120.570 -0.069 0.000 2.826 391 I HA -0.022 4.147 4.170 -0.002 0.000 0.295 391 I C -0.051 175.997 176.117 -0.116 0.000 1.213 391 I CA 0.036 61.267 61.300 -0.115 0.000 1.436 391 I CB 0.515 38.433 38.000 -0.137 0.000 1.348 391 I HN 0.298 nan 8.210 nan 0.000 0.570 392 Q N 6.804 126.517 119.800 -0.144 0.000 2.452 392 Q HA 0.076 4.415 4.340 -0.002 0.000 0.230 392 Q C 1.251 177.155 176.000 -0.159 0.000 1.180 392 Q CA -0.256 55.479 55.803 -0.114 0.000 0.914 392 Q CB 0.835 29.518 28.738 -0.092 0.000 1.408 392 Q HN 0.825 nan 8.270 nan 0.000 0.520 393 V N -0.839 119.024 119.914 -0.084 0.000 2.913 393 V HA -0.169 3.949 4.120 -0.002 0.000 0.260 393 V C 0.843 177.019 176.094 0.137 0.000 1.098 393 V CA 1.457 63.759 62.300 0.004 0.000 1.121 393 V CB -0.013 31.871 31.823 0.103 0.000 0.714 393 V HN 0.534 nan 8.190 nan 0.000 0.487 394 D N -0.318 120.128 120.400 0.078 0.000 2.339 394 D HA 0.153 4.791 4.640 -0.002 0.000 0.217 394 D C 0.516 176.892 176.300 0.126 0.000 1.050 394 D CA 0.544 54.614 54.000 0.116 0.000 0.856 394 D CB 0.595 41.438 40.800 0.072 0.000 0.922 394 D HN 0.584 nan 8.370 nan 0.000 0.518 395 C N 1.023 120.371 119.300 0.079 0.000 2.281 395 C HA 0.266 4.725 4.460 -0.002 0.000 0.323 395 C C 1.609 176.666 174.990 0.112 0.000 1.270 395 C CA -0.994 58.059 59.018 0.059 0.000 1.559 395 C CB -0.988 26.731 27.740 -0.035 0.000 2.239 395 C HN 0.250 nan 8.230 nan 0.000 0.488 396 F N 3.693 123.669 119.950 0.043 0.000 2.161 396 F HA -0.070 4.456 4.527 -0.002 0.000 0.300 396 F C 1.753 177.568 175.800 0.025 0.000 1.089 396 F CA 2.204 60.263 58.000 0.098 0.000 1.282 396 F CB -0.016 38.911 39.000 -0.122 0.000 1.010 396 F HN 0.659 nan 8.300 nan 0.000 0.485 397 D N -0.260 120.048 120.400 -0.153 0.000 2.182 397 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 397 D C 2.473 178.601 176.300 -0.286 0.000 0.986 397 D CA 1.418 55.268 54.000 -0.250 0.000 0.847 397 D CB -0.397 40.339 40.800 -0.107 0.000 0.942 397 D HN 0.273 nan 8.370 nan 0.000 0.467 398 S N 0.007 115.532 115.700 -0.292 0.000 2.370 398 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 398 S C 1.825 176.174 174.600 -0.417 0.000 1.033 398 S CA 0.937 58.917 58.200 -0.367 0.000 1.011 398 S CB -0.423 62.475 63.200 -0.503 0.000 0.852 398 S HN 0.371 nan 8.310 nan 0.000 0.457 399 Y N 1.663 121.805 120.300 -0.262 0.000 2.242 399 Y HA 0.023 4.572 4.550 -0.002 0.000 0.291 399 Y C 2.322 178.049 175.900 -0.289 0.000 1.137 399 Y CA 0.592 58.546 58.100 -0.243 0.000 1.181 399 Y CB -0.361 37.940 38.460 -0.264 0.000 0.989 399 Y HN 0.137 nan 8.280 nan 0.000 0.527 400 K N 0.187 120.341 120.400 -0.409 0.000 2.103 400 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 400 K C 2.094 178.629 176.600 -0.108 0.000 1.048 400 K CA 1.490 57.472 56.287 -0.508 0.000 0.930 400 K CB -0.213 31.819 32.500 -0.780 0.000 0.716 400 K HN 0.313 nan 8.250 nan 0.000 0.444 401 R N 0.530 120.980 120.500 -0.083 0.000 2.115 401 R HA -0.086 4.253 4.340 -0.002 0.000 0.230 401 R C 2.431 178.816 176.300 0.141 0.000 1.111 401 R CA 1.205 57.331 56.100 0.044 0.000 0.976 401 R CB -0.373 29.928 30.300 0.001 0.000 0.870 401 R HN 0.183 nan 8.270 nan 0.000 0.445 402 V N -0.797 119.177 119.914 0.100 0.000 2.548 402 V HA -0.144 3.975 4.120 -0.002 0.000 0.249 402 V C 1.274 177.554 176.094 0.310 0.000 1.055 402 V CA 1.817 64.226 62.300 0.181 0.000 1.065 402 V CB -0.231 31.662 31.823 0.118 0.000 0.681 402 V HN 0.041 nan 8.190 nan 0.000 0.462 403 D N 0.761 121.329 120.400 0.280 0.000 2.144 403 D HA -0.065 4.574 4.640 -0.002 0.000 0.200 403 D C 2.203 178.711 176.300 0.348 0.000 0.978 403 D CA 1.510 55.704 54.000 0.323 0.000 0.833 403 D CB -0.137 40.897 40.800 0.390 0.000 0.961 403 D HN 0.420 nan 8.370 nan 0.000 0.470 404 I N 0.563 121.332 120.570 0.331 0.000 2.226 404 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 404 I C 2.377 178.738 176.117 0.407 0.000 1.100 404 I CA 0.739 62.222 61.300 0.305 0.000 1.374 404 I CB -1.095 37.043 38.000 0.230 0.000 1.057 404 I HN 0.306 nan 8.210 nan 0.000 0.413 405 W N 2.493 123.955 121.300 0.270 0.000 2.333 405 W HA -0.282 4.376 4.660 -0.003 0.000 0.316 405 W C 2.511 179.271 176.519 0.401 0.000 1.215 405 W CA 2.467 60.018 57.345 0.343 0.000 1.278 405 W CB -0.312 29.307 29.460 0.265 0.000 1.154 405 W HN 0.151 nan 8.180 nan 0.000 0.486 406 A N 0.248 123.400 122.820 0.554 0.000 1.933 406 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 406 A C 1.941 179.735 177.584 0.350 0.000 1.175 406 A CA 1.669 53.993 52.037 0.479 0.000 0.628 406 A CB -1.618 17.656 19.000 0.457 0.000 0.814 406 A HN 0.463 nan 8.150 nan 0.000 0.444 407 F N 1.158 121.217 119.950 0.180 0.000 2.134 407 F HA -0.042 4.483 4.527 -0.003 0.000 0.299 407 F C 2.246 178.097 175.800 0.085 0.000 1.097 407 F CA 1.582 59.643 58.000 0.102 0.000 1.264 407 F CB -0.551 38.476 39.000 0.045 0.000 1.001 407 F HN 0.204 nan 8.300 nan 0.000 0.479 408 G N 0.822 109.711 108.800 0.150 0.000 2.422 408 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.218 408 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.218 408 G C 1.710 176.701 174.900 0.152 0.000 1.146 408 G CA 1.092 46.139 45.100 -0.088 0.000 0.769 408 G HN 0.444 nan 8.290 nan 0.000 0.547 409 L N 0.219 121.611 121.223 0.281 0.000 2.056 409 L HA -0.073 4.265 4.340 -0.002 0.000 0.207 409 L C 2.964 180.002 176.870 0.279 0.000 1.078 409 L CA 0.453 55.419 54.840 0.210 0.000 0.749 409 L CB -0.590 41.445 42.059 -0.041 0.000 0.901 409 L HN 0.079 nan 8.230 nan 0.000 0.433 410 V N -0.064 119.968 119.914 0.197 0.000 2.343 410 V HA -0.282 3.836 4.120 -0.002 0.000 0.247 410 V C 2.441 178.525 176.094 -0.017 0.000 1.051 410 V CA 1.457 63.834 62.300 0.128 0.000 1.036 410 V CB -0.460 31.364 31.823 0.002 0.000 0.654 410 V HN 0.299 nan 8.190 nan 0.000 0.451 411 L N -0.294 120.783 121.223 -0.243 0.000 2.013 411 L HA -0.225 4.113 4.340 -0.002 0.000 0.212 411 L C 2.096 178.970 176.870 0.008 0.000 1.073 411 L CA 2.361 57.049 54.840 -0.253 0.000 0.753 411 L CB -0.960 40.868 42.059 -0.384 0.000 0.890 411 L HN 0.567 nan 8.230 nan 0.000 0.432 412 W N 0.804 122.096 121.300 -0.013 0.000 2.338 412 W HA -0.216 4.443 4.660 -0.003 0.000 0.304 412 W C 2.354 178.939 176.519 0.109 0.000 1.212 412 W CA 2.150 59.588 57.345 0.156 0.000 1.264 412 W CB -0.109 29.503 29.460 0.252 0.000 1.142 412 W HN 0.276 nan 8.180 nan 0.000 0.512 413 E N -0.339 120.000 120.200 0.230 0.000 2.085 413 E HA -0.254 4.094 4.350 -0.002 0.000 0.194 413 E C 2.055 178.615 176.600 -0.067 0.000 0.994 413 E CA 1.959 58.369 56.400 0.016 0.000 0.801 413 E CB -0.525 29.348 29.700 0.287 0.000 0.743 413 E HN 0.219 nan 8.360 nan 0.000 0.453 414 V N 1.218 121.110 119.914 -0.036 0.000 2.323 414 V HA -0.206 3.913 4.120 -0.002 0.000 0.244 414 V C 2.331 178.314 176.094 -0.185 0.000 1.041 414 V CA 1.699 63.953 62.300 -0.076 0.000 1.025 414 V CB -0.682 31.092 31.823 -0.081 0.000 0.656 414 V HN 0.303 nan 8.190 nan 0.000 0.451 415 A N 0.054 122.708 122.820 -0.276 0.000 1.933 415 A HA -0.240 4.078 4.320 -0.002 0.000 0.218 415 A C 2.332 179.620 177.584 -0.494 0.000 1.175 415 A CA 1.781 53.505 52.037 -0.521 0.000 0.628 415 A CB -0.559 17.943 19.000 -0.831 0.000 0.814 415 A HN 0.499 nan 8.150 nan 0.000 0.444 416 R N -0.910 119.436 120.500 -0.257 0.000 2.154 416 R HA -0.119 4.220 4.340 -0.002 0.000 0.248 416 R C 1.484 177.695 176.300 -0.149 0.000 1.155 416 R CA 1.348 57.371 56.100 -0.128 0.000 0.979 416 R CB -0.161 29.910 30.300 -0.382 0.000 0.869 416 R HN 0.309 nan 8.270 nan 0.000 0.452 417 R N -0.281 120.117 120.500 -0.170 0.000 2.334 417 R HA 0.172 4.511 4.340 -0.002 0.000 0.216 417 R C 0.613 176.830 176.300 -0.138 0.000 0.905 417 R CA 0.015 56.038 56.100 -0.128 0.000 1.064 417 R CB 0.055 30.300 30.300 -0.091 0.000 1.046 417 R HN 0.234 nan 8.270 nan 0.000 0.508 418 M N 1.598 121.082 119.600 -0.194 0.000 2.185 418 M HA 0.141 4.620 4.480 -0.002 0.000 0.357 418 M C -0.526 175.672 176.300 -0.171 0.000 1.260 418 M CA -0.276 54.908 55.300 -0.194 0.000 1.124 418 M CB 1.122 33.561 32.600 -0.269 0.000 1.600 418 M HN -0.273 nan 8.290 nan 0.000 0.467 419 V N 4.817 124.656 119.914 -0.124 0.000 2.614 419 V HA 0.356 4.474 4.120 -0.002 0.000 0.291 419 V C 0.142 176.178 176.094 -0.097 0.000 1.049 419 V CA -0.095 62.148 62.300 -0.095 0.000 1.038 419 V CB 1.003 32.783 31.823 -0.072 0.000 0.980 419 V HN 0.972 nan 8.190 nan 0.000 0.481 420 S N 3.005 118.661 115.700 -0.074 0.000 2.541 420 S HA 0.503 4.972 4.470 -0.002 0.000 0.271 420 S C -0.194 174.392 174.600 -0.024 0.000 1.133 420 S CA -0.841 57.325 58.200 -0.056 0.000 0.876 420 S CB 1.539 64.695 63.200 -0.072 0.000 1.105 420 S HN 0.680 nan 8.310 nan 0.000 0.470 421 N N 0.991 119.681 118.700 -0.017 0.000 2.710 421 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 421 N C 1.044 176.549 175.510 -0.009 0.000 1.059 421 N CA 1.816 54.863 53.050 -0.006 0.000 0.720 421 N CB -1.556 36.937 38.487 0.010 0.000 0.983 421 N HN 1.959 nan 8.380 nan 0.000 0.544 422 G N -1.134 107.655 108.800 -0.019 0.000 2.180 422 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.263 422 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.263 422 G C 0.263 175.150 174.900 -0.021 0.000 0.989 422 G CA 0.963 46.050 45.100 -0.021 0.000 0.692 422 G HN 0.925 nan 8.290 nan 0.000 0.526 423 I N -3.109 117.450 120.570 -0.019 0.000 3.042 423 I HA 0.928 5.097 4.170 -0.002 0.000 0.310 423 I C 0.080 176.184 176.117 -0.022 0.000 1.117 423 I CA -1.359 59.931 61.300 -0.016 0.000 1.003 423 I CB 2.450 40.449 38.000 -0.002 0.000 1.228 423 I HN 0.476 nan 8.210 nan 0.000 0.443 424 V N -0.011 119.887 119.914 -0.026 0.000 3.181 424 V HA 0.671 4.789 4.120 -0.002 0.000 0.308 424 V C -0.860 175.217 176.094 -0.029 0.000 1.214 424 V CA -0.692 61.588 62.300 -0.033 0.000 1.053 424 V CB 1.695 33.480 31.823 -0.064 0.000 1.069 424 V HN 0.871 nan 8.190 nan 0.000 0.441 425 E N 1.053 121.230 120.200 -0.038 0.000 2.242 425 E HA 0.446 4.795 4.350 -0.002 0.000 0.275 425 E C -0.890 175.634 176.600 -0.127 0.000 1.002 425 E CA -0.513 55.837 56.400 -0.084 0.000 0.841 425 E CB 0.625 30.258 29.700 -0.112 0.000 1.109 425 E HN 0.766 nan 8.360 nan 0.000 0.394 426 D N 1.075 121.393 120.400 -0.137 0.000 2.419 426 D HA -0.119 4.520 4.640 -0.002 0.000 0.236 426 D C -0.309 175.868 176.300 -0.205 0.000 1.165 426 D CA 0.253 54.170 54.000 -0.138 0.000 0.882 426 D CB 0.182 40.903 40.800 -0.132 0.000 1.201 426 D HN 0.371 nan 8.370 nan 0.000 0.443 427 Y N 1.749 121.928 120.300 -0.201 0.000 2.717 427 Y HA -0.012 4.537 4.550 -0.002 0.000 0.330 427 Y C -0.028 175.739 175.900 -0.222 0.000 1.217 427 Y CA 0.655 58.626 58.100 -0.215 0.000 1.506 427 Y CB 0.319 38.650 38.460 -0.214 0.000 1.268 427 Y HN 0.012 nan 8.280 nan 0.000 0.561 428 K N 7.803 127.439 120.400 -1.272 0.000 2.508 428 K HA 0.403 4.722 4.320 -0.002 0.000 0.260 428 K C -2.953 173.205 176.600 -0.737 0.000 0.949 428 K CA -1.996 53.789 56.287 -0.836 0.000 0.834 428 K CB 1.998 33.998 32.500 -0.833 0.000 1.365 428 K HN 0.391 nan 8.250 nan 0.000 0.437 429 P HA 0.252 nan 4.420 nan 0.000 0.276 429 P C -2.615 174.845 177.300 0.266 0.000 1.244 429 P CA -1.597 61.651 63.100 0.248 0.000 0.801 429 P CB -0.380 31.537 31.700 0.362 0.000 1.006 430 P HA 0.012 nan 4.420 nan 0.000 0.265 430 P C -0.182 176.915 177.300 -0.338 0.000 1.193 430 P CA 0.524 63.316 63.100 -0.513 0.000 0.765 430 P CB -0.383 30.901 31.700 -0.694 0.000 0.823 431 F N -0.153 119.571 119.950 -0.378 0.000 2.988 431 F HA -0.260 4.265 4.527 -0.002 0.000 0.287 431 F C 1.407 177.094 175.800 -0.188 0.000 0.781 431 F CA 0.803 58.615 58.000 -0.312 0.000 1.221 431 F CB -3.200 35.637 39.000 -0.273 0.000 1.392 431 F HN 0.435 nan 8.300 nan 0.000 0.425 432 Y N 0.830 121.138 120.300 0.014 0.000 2.315 432 Y HA -0.156 4.393 4.550 -0.002 0.000 0.288 432 Y C 1.917 177.845 175.900 0.046 0.000 1.154 432 Y CA 1.634 59.769 58.100 0.057 0.000 1.229 432 Y CB -0.572 37.929 38.460 0.068 0.000 0.980 432 Y HN 0.333 nan 8.280 nan 0.000 0.540 433 D N 0.660 120.593 120.400 -0.778 0.000 2.350 433 D HA -0.043 4.596 4.640 -0.002 0.000 0.213 433 D C 1.294 177.448 176.300 -0.243 0.000 1.031 433 D CA 1.032 54.701 54.000 -0.552 0.000 0.861 433 D CB -0.397 39.910 40.800 -0.822 0.000 0.926 433 D HN 0.493 nan 8.370 nan 0.000 0.520 434 V N -1.970 117.841 119.914 -0.172 0.000 3.432 434 V HA 0.340 4.458 4.120 -0.002 0.000 0.298 434 V C 0.521 176.571 176.094 -0.074 0.000 1.464 434 V CA 0.099 62.336 62.300 -0.105 0.000 1.046 434 V CB 0.029 31.793 31.823 -0.098 0.000 0.887 434 V HN 0.140 nan 8.190 nan 0.000 0.441 435 V N -2.794 117.096 119.914 -0.040 0.000 3.114 435 V HA 0.839 4.957 4.120 -0.002 0.000 0.308 435 V C -2.896 173.209 176.094 0.018 0.000 1.168 435 V CA -1.748 60.535 62.300 -0.027 0.000 1.015 435 V CB 2.046 33.836 31.823 -0.054 0.000 1.050 435 V HN 0.111 nan 8.190 nan 0.000 0.433 436 P HA 0.326 nan 4.420 nan 0.000 0.279 436 P C -0.440 176.900 177.300 0.066 0.000 1.282 436 P CA -0.364 62.763 63.100 0.044 0.000 0.788 436 P CB 0.339 32.058 31.700 0.032 0.000 1.139 437 N N -0.069 118.677 118.700 0.077 0.000 2.395 437 N HA -0.013 4.726 4.740 -0.002 0.000 0.246 437 N C -0.029 175.522 175.510 0.069 0.000 1.246 437 N CA 0.780 53.881 53.050 0.085 0.000 0.879 437 N CB -0.392 38.143 38.487 0.081 0.000 1.098 437 N HN 0.492 nan 8.380 nan 0.000 0.444 438 D N -0.181 120.264 120.400 0.075 0.000 2.803 438 D HA -0.123 4.516 4.640 -0.002 0.000 0.233 438 D C -2.283 174.053 176.300 0.060 0.000 1.182 438 D CA -0.164 53.876 54.000 0.066 0.000 0.726 438 D CB -0.296 40.534 40.800 0.050 0.000 0.987 438 D HN 0.278 nan 8.370 nan 0.000 0.412 439 P HA 0.144 nan 4.420 nan 0.000 0.272 439 P C -0.084 177.244 177.300 0.047 0.000 1.223 439 P CA -0.434 62.687 63.100 0.035 0.000 0.784 439 P CB 1.031 32.736 31.700 0.009 0.000 0.923 440 S N 1.463 117.187 115.700 0.041 0.000 2.617 440 S HA 0.143 4.612 4.470 -0.002 0.000 0.269 440 S C 1.104 175.759 174.600 0.091 0.000 1.292 440 S CA -0.519 57.729 58.200 0.081 0.000 1.010 440 S CB 0.093 63.337 63.200 0.073 0.000 0.944 440 S HN 0.382 nan 8.310 nan 0.000 0.536 441 F N 1.734 121.682 119.950 -0.004 0.000 2.111 441 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 441 F C 2.123 177.899 175.800 -0.040 0.000 1.088 441 F CA 2.399 60.390 58.000 -0.015 0.000 1.243 441 F CB -0.403 38.594 39.000 -0.003 0.000 0.996 441 F HN 0.703 nan 8.300 nan 0.000 0.483 442 E N 0.100 120.381 120.200 0.135 0.000 2.107 442 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 442 E C 1.912 178.472 176.600 -0.067 0.000 0.982 442 E CA 1.327 57.748 56.400 0.036 0.000 0.809 442 E CB -0.476 29.266 29.700 0.070 0.000 0.756 442 E HN 0.397 nan 8.360 nan 0.000 0.459 443 D N -0.201 120.162 120.400 -0.061 0.000 2.123 443 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 443 D C 1.707 177.897 176.300 -0.184 0.000 0.992 443 D CA 1.019 54.960 54.000 -0.098 0.000 0.833 443 D CB -0.065 40.694 40.800 -0.068 0.000 0.954 443 D HN 0.148 nan 8.370 nan 0.000 0.455 444 M N 0.029 119.488 119.600 -0.236 0.000 2.156 444 M HA -0.035 4.444 4.480 -0.002 0.000 0.264 444 M C 2.171 178.239 176.300 -0.387 0.000 1.067 444 M CA 0.837 55.924 55.300 -0.355 0.000 1.131 444 M CB -0.861 31.528 32.600 -0.350 0.000 1.368 444 M HN -0.007 nan 8.290 nan 0.000 0.416 445 R N 0.330 120.604 120.500 -0.377 0.000 2.091 445 R HA -0.166 4.172 4.340 -0.002 0.000 0.238 445 R C 2.332 178.498 176.300 -0.223 0.000 1.136 445 R CA 1.313 57.218 56.100 -0.326 0.000 0.959 445 R CB -0.049 30.078 30.300 -0.288 0.000 0.856 445 R HN 0.099 nan 8.270 nan 0.000 0.437 446 K N 0.387 120.677 120.400 -0.182 0.000 2.026 446 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 446 K C 1.982 178.484 176.600 -0.162 0.000 1.048 446 K CA 1.333 57.536 56.287 -0.139 0.000 0.929 446 K CB -0.341 32.096 32.500 -0.106 0.000 0.713 446 K HN 0.100 nan 8.250 nan 0.000 0.439 447 V N 0.539 120.320 119.914 -0.221 0.000 2.270 447 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 447 V C 2.474 178.417 176.094 -0.253 0.000 1.043 447 V CA 1.495 63.644 62.300 -0.252 0.000 1.014 447 V CB -0.171 31.431 31.823 -0.368 0.000 0.645 447 V HN 0.024 nan 8.190 nan 0.000 0.447 448 V N -1.624 118.097 119.914 -0.322 0.000 2.446 448 V HA -0.152 3.967 4.120 -0.002 0.000 0.244 448 V C 2.286 178.283 176.094 -0.161 0.000 1.039 448 V CA 1.858 64.009 62.300 -0.248 0.000 1.045 448 V CB -0.049 31.581 31.823 -0.322 0.000 0.681 448 V HN 0.606 nan 8.190 nan 0.000 0.459 449 C N -1.099 118.091 119.300 -0.183 0.000 2.611 449 C HA 0.083 4.542 4.460 -0.002 0.000 0.283 449 C C 2.649 177.583 174.990 -0.094 0.000 1.340 449 C CA 0.306 59.241 59.018 -0.138 0.000 1.716 449 C CB -0.257 27.391 27.740 -0.153 0.000 2.134 449 C HN 0.362 nan 8.230 nan 0.000 0.526 450 V N 1.693 121.548 119.914 -0.098 0.000 2.255 450 V HA -0.156 3.963 4.120 -0.002 0.000 0.243 450 V C 1.804 177.862 176.094 -0.060 0.000 1.038 450 V CA 2.229 64.487 62.300 -0.070 0.000 1.008 450 V CB -0.763 31.020 31.823 -0.068 0.000 0.645 450 V HN 0.439 nan 8.190 nan 0.000 0.449 451 D N -0.722 119.634 120.400 -0.072 0.000 2.363 451 D HA -0.017 4.622 4.640 -0.002 0.000 0.220 451 D C 1.069 177.343 176.300 -0.043 0.000 0.994 451 D CA 0.225 54.190 54.000 -0.058 0.000 0.890 451 D CB -0.234 40.523 40.800 -0.071 0.000 0.906 451 D HN 0.550 nan 8.370 nan 0.000 0.530 452 Q N -0.106 119.668 119.800 -0.043 0.000 2.453 452 Q HA -0.240 4.099 4.340 -0.002 0.000 0.294 452 Q C -0.369 175.634 176.000 0.005 0.000 1.295 452 Q CA 0.471 56.269 55.803 -0.008 0.000 0.853 452 Q CB -1.698 27.047 28.738 0.012 0.000 1.193 452 Q HN 0.489 nan 8.270 nan 0.000 0.461 453 Q N 0.108 119.898 119.800 -0.016 0.000 2.260 453 Q HA 0.512 4.851 4.340 -0.002 0.000 0.242 453 Q C 0.067 176.099 176.000 0.053 0.000 0.932 453 Q CA -0.417 55.384 55.803 -0.003 0.000 0.891 453 Q CB 1.076 29.802 28.738 -0.020 0.000 1.222 453 Q HN 0.100 nan 8.270 nan 0.000 0.453 454 R N 0.816 121.258 120.500 -0.097 0.000 2.799 454 R HA 0.515 4.854 4.340 -0.002 0.000 0.270 454 R C -2.663 173.208 176.300 -0.714 0.000 1.010 454 R CA -2.366 53.454 56.100 -0.467 0.000 0.916 454 R CB 0.196 30.151 30.300 -0.575 0.000 1.228 454 R HN 0.467 nan 8.270 nan 0.000 0.469 455 P HA 0.071 nan 4.420 nan 0.000 0.267 455 P C -0.466 176.501 177.300 -0.555 0.000 1.200 455 P CA 0.021 62.376 63.100 -1.240 0.000 0.772 455 P CB 0.447 30.812 31.700 -2.226 0.000 0.855 456 N N 1.859 120.406 118.700 -0.255 0.000 2.515 456 N HA 0.225 4.963 4.740 -0.002 0.000 0.279 456 N C -0.351 175.183 175.510 0.040 0.000 1.164 456 N CA -0.192 52.827 53.050 -0.052 0.000 0.982 456 N CB 0.540 39.003 38.487 -0.040 0.000 1.170 456 N HN 0.212 nan 8.380 nan 0.000 0.474 457 I N 2.709 123.250 120.570 -0.049 0.000 2.304 457 I HA 0.322 4.490 4.170 -0.002 0.000 0.291 457 I C -1.905 173.977 176.117 -0.392 0.000 1.018 457 I CA -2.418 58.676 61.300 -0.342 0.000 1.260 457 I CB 0.258 38.197 38.000 -0.103 0.000 1.390 457 I HN 0.129 nan 8.210 nan 0.000 0.475 458 P HA 0.183 nan 4.420 nan 0.000 0.266 458 P C 0.649 177.823 177.300 -0.210 0.000 1.195 458 P CA 0.042 62.859 63.100 -0.471 0.000 0.768 458 P CB 0.631 31.974 31.700 -0.595 0.000 0.838 459 N N 1.877 120.583 118.700 0.010 0.000 2.149 459 N HA -0.246 4.493 4.740 -0.002 0.000 0.188 459 N C 1.583 177.227 175.510 0.224 0.000 1.019 459 N CA 1.052 54.211 53.050 0.181 0.000 0.857 459 N CB -0.332 38.219 38.487 0.107 0.000 0.997 459 N HN 0.477 nan 8.380 nan 0.000 0.426 460 R N 0.105 120.688 120.500 0.138 0.000 2.193 460 R HA -0.079 4.260 4.340 -0.002 0.000 0.229 460 R C 1.043 177.483 176.300 0.233 0.000 1.110 460 R CA 0.928 57.131 56.100 0.172 0.000 0.988 460 R CB -0.890 29.495 30.300 0.141 0.000 0.871 460 R HN 0.287 nan 8.270 nan 0.000 0.458 461 W N 0.381 121.600 121.300 -0.135 0.000 2.350 461 W HA -0.000 4.658 4.660 -0.002 0.000 0.289 461 W C 1.204 177.530 176.519 -0.322 0.000 1.215 461 W CA 0.350 57.511 57.345 -0.306 0.000 1.236 461 W CB -0.730 28.426 29.460 -0.507 0.000 1.130 461 W HN 0.061 nan 8.180 nan 0.000 0.541 462 F N 0.350 120.424 119.950 0.206 0.000 2.780 462 F HA -0.054 4.471 4.527 -0.002 0.000 0.299 462 F C 2.346 178.191 175.800 0.076 0.000 1.146 462 F CA 1.245 59.319 58.000 0.122 0.000 1.428 462 F CB -0.809 38.243 39.000 0.088 0.000 1.115 462 F HN -0.147 nan 8.300 nan 0.000 0.583 463 S N -2.062 113.748 115.700 0.182 0.000 2.556 463 S HA 0.049 4.518 4.470 -0.002 0.000 0.216 463 S C 0.111 174.743 174.600 0.054 0.000 0.970 463 S CA -0.445 57.821 58.200 0.109 0.000 0.912 463 S CB -0.412 62.842 63.200 0.088 0.000 0.790 463 S HN 0.254 nan 8.310 nan 0.000 0.504 464 D N 1.609 122.024 120.400 0.025 0.000 2.256 464 D HA 0.460 5.098 4.640 -0.002 0.000 0.240 464 D C -1.913 174.363 176.300 -0.040 0.000 1.062 464 D CA -2.323 51.659 54.000 -0.030 0.000 0.832 464 D CB 1.843 42.590 40.800 -0.087 0.000 1.135 464 D HN -0.114 nan 8.370 nan 0.000 0.484 465 P HA -0.111 nan 4.420 nan 0.000 0.217 465 P C 1.047 178.312 177.300 -0.058 0.000 1.150 465 P CA 1.061 64.146 63.100 -0.025 0.000 0.832 465 P CB 0.244 31.932 31.700 -0.020 0.000 0.787 466 T N -0.246 114.251 114.554 -0.094 0.000 2.701 466 T HA -0.063 4.286 4.350 -0.002 0.000 0.263 466 T C 1.776 176.361 174.700 -0.192 0.000 1.040 466 T CA 1.089 63.112 62.100 -0.128 0.000 1.147 466 T CB -0.954 67.829 68.868 -0.142 0.000 0.865 466 T HN 0.041 nan 8.240 nan 0.000 0.426 467 L N 0.799 121.860 121.223 -0.270 0.000 2.131 467 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 467 L C 2.891 179.614 176.870 -0.246 0.000 1.092 467 L CA 1.057 55.642 54.840 -0.426 0.000 0.759 467 L CB -0.995 40.670 42.059 -0.656 0.000 0.903 467 L HN 0.286 nan 8.230 nan 0.000 0.435 468 T N -1.113 113.352 114.554 -0.149 0.000 2.746 468 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 468 T C 2.153 176.842 174.700 -0.017 0.000 1.039 468 T CA 1.719 63.781 62.100 -0.064 0.000 1.142 468 T CB -0.103 68.798 68.868 0.055 0.000 0.866 468 T HN 0.272 nan 8.240 nan 0.000 0.444 469 S N 1.150 116.825 115.700 -0.042 0.000 2.383 469 S HA 0.087 4.556 4.470 -0.002 0.000 0.227 469 S C 2.029 176.596 174.600 -0.054 0.000 1.026 469 S CA 0.739 58.920 58.200 -0.031 0.000 0.981 469 S CB -0.372 62.806 63.200 -0.037 0.000 0.818 469 S HN 0.368 nan 8.310 nan 0.000 0.472 470 L N 1.090 122.250 121.223 -0.105 0.000 2.093 470 L HA -0.078 4.260 4.340 -0.002 0.000 0.208 470 L C 2.811 179.636 176.870 -0.074 0.000 1.085 470 L CA 1.087 55.853 54.840 -0.124 0.000 0.755 470 L CB -0.774 41.144 42.059 -0.235 0.000 0.904 470 L HN 0.313 nan 8.230 nan 0.000 0.435 471 A N 0.439 123.260 122.820 0.002 0.000 1.908 471 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 471 A C 2.398 179.975 177.584 -0.012 0.000 1.181 471 A CA 2.112 54.201 52.037 0.086 0.000 0.627 471 A CB -0.457 18.623 19.000 0.133 0.000 0.818 471 A HN 0.343 nan 8.150 nan 0.000 0.445 472 K N -0.421 119.981 120.400 0.003 0.000 2.097 472 K HA -0.032 4.287 4.320 -0.002 0.000 0.206 472 K C 1.885 178.428 176.600 -0.094 0.000 1.049 472 K CA 1.198 57.477 56.287 -0.013 0.000 0.933 472 K CB -0.278 32.237 32.500 0.025 0.000 0.717 472 K HN 0.470 nan 8.250 nan 0.000 0.442 473 L N 0.391 121.553 121.223 -0.102 0.000 2.046 473 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 473 L C 2.517 179.222 176.870 -0.276 0.000 1.077 473 L CA 1.314 56.081 54.840 -0.121 0.000 0.747 473 L CB -0.218 41.809 42.059 -0.053 0.000 0.896 473 L HN 0.361 nan 8.230 nan 0.000 0.432 474 M N -0.718 118.623 119.600 -0.431 0.000 2.117 474 M HA -0.234 4.245 4.480 -0.002 0.000 0.262 474 M C 2.341 177.909 176.300 -1.220 0.000 1.065 474 M CA 1.571 56.265 55.300 -1.010 0.000 1.114 474 M CB -0.420 31.477 32.600 -1.173 0.000 1.361 474 M HN 0.077 nan 8.290 nan 0.000 0.408 475 K N 1.206 121.214 120.400 -0.654 0.000 2.063 475 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 475 K C 1.327 177.545 176.600 -0.636 0.000 1.048 475 K CA 1.757 57.788 56.287 -0.426 0.000 0.928 475 K CB -0.153 32.235 32.500 -0.186 0.000 0.713 475 K HN 0.462 nan 8.250 nan 0.000 0.442 476 E N -0.511 119.391 120.200 -0.496 0.000 2.418 476 E HA -0.083 4.265 4.350 -0.002 0.000 0.197 476 E C 1.754 178.200 176.600 -0.257 0.000 1.026 476 E CA 0.493 56.643 56.400 -0.415 0.000 0.862 476 E CB 0.034 29.685 29.700 -0.082 0.000 0.799 476 E HN 0.341 nan 8.360 nan 0.000 0.518 477 C N -0.254 118.852 119.300 -0.323 0.000 2.634 477 C HA 0.050 4.509 4.460 -0.002 0.000 0.268 477 C C 1.051 176.105 174.990 0.106 0.000 1.322 477 C CA -0.437 58.513 59.018 -0.115 0.000 1.737 477 C CB -0.562 27.062 27.740 -0.194 0.000 1.976 477 C HN 0.573 nan 8.230 nan 0.000 0.547 478 W N -0.579 120.642 121.300 -0.133 0.000 3.123 478 W HA 0.380 5.038 4.660 -0.003 0.000 0.383 478 W C 0.041 176.688 176.519 0.214 0.000 1.102 478 W CA -1.370 55.955 57.345 -0.034 0.000 1.865 478 W CB -1.260 28.042 29.460 -0.264 0.000 1.111 478 W HN 0.244 nan 8.180 nan 0.000 0.621 479 Y N 1.618 122.165 120.300 0.412 0.000 2.712 479 Y HA -0.134 4.415 4.550 -0.002 0.000 0.333 479 Y C 2.167 178.243 175.900 0.294 0.000 1.225 479 Y CA 0.607 58.881 58.100 0.290 0.000 1.499 479 Y CB 0.303 38.875 38.460 0.186 0.000 1.288 479 Y HN 0.104 nan 8.280 nan 0.000 0.575 480 Q N 1.925 121.954 119.800 0.381 0.000 2.112 480 Q HA -0.275 4.064 4.340 -0.002 0.000 0.206 480 Q C 0.440 176.518 176.000 0.130 0.000 0.987 480 Q CA 1.320 57.241 55.803 0.196 0.000 0.858 480 Q CB -0.019 28.793 28.738 0.123 0.000 0.905 480 Q HN 0.646 nan 8.270 nan 0.000 0.420 481 N N 0.605 119.389 118.700 0.140 0.000 2.401 481 N HA 0.063 4.802 4.740 -0.002 0.000 0.255 481 N C -2.208 173.361 175.510 0.098 0.000 1.110 481 N CA -1.753 51.336 53.050 0.066 0.000 0.949 481 N CB 1.426 39.917 38.487 0.006 0.000 1.110 481 N HN 0.001 nan 8.380 nan 0.000 0.490 482 P HA -0.101 nan 4.420 nan 0.000 0.218 482 P C 1.131 178.472 177.300 0.069 0.000 1.149 482 P CA 1.143 64.289 63.100 0.075 0.000 0.817 482 P CB 0.141 31.843 31.700 0.002 0.000 0.785 483 S N -0.792 114.923 115.700 0.025 0.000 2.481 483 S HA 0.016 4.485 4.470 -0.002 0.000 0.231 483 S C 1.937 176.546 174.600 0.015 0.000 0.996 483 S CA 0.816 59.022 58.200 0.011 0.000 0.942 483 S CB -1.129 62.063 63.200 -0.013 0.000 0.768 483 S HN 0.086 nan 8.310 nan 0.000 0.520 484 A N 1.550 124.374 122.820 0.007 0.000 2.119 484 A HA 0.209 4.528 4.320 -0.002 0.000 0.216 484 A C 1.338 179.019 177.584 0.162 0.000 1.152 484 A CA -0.096 51.901 52.037 -0.066 0.000 0.708 484 A CB -0.317 18.453 19.000 -0.383 0.000 0.805 484 A HN 0.547 nan 8.150 nan 0.000 0.460 485 R N -0.249 120.422 120.500 0.285 0.000 2.694 485 R HA 0.354 4.692 4.340 -0.002 0.000 0.268 485 R C -0.312 176.109 176.300 0.203 0.000 1.061 485 R CA -0.358 55.947 56.100 0.342 0.000 1.133 485 R CB 0.323 30.794 30.300 0.284 0.000 1.020 485 R HN 0.343 nan 8.270 nan 0.000 0.475 486 L N 1.371 122.695 121.223 0.168 0.000 2.482 486 L HA 0.030 4.369 4.340 -0.002 0.000 0.273 486 L C 1.160 178.069 176.870 0.066 0.000 1.228 486 L CA 0.158 55.054 54.840 0.092 0.000 0.827 486 L CB 0.330 42.419 42.059 0.049 0.000 1.099 486 L HN 0.773 nan 8.230 nan 0.000 0.494 487 T N -1.284 113.295 114.554 0.042 0.000 2.874 487 T HA 0.372 4.720 4.350 -0.002 0.000 0.281 487 T C 1.043 175.734 174.700 -0.014 0.000 0.994 487 T CA -0.255 61.869 62.100 0.040 0.000 1.015 487 T CB 1.567 70.460 68.868 0.042 0.000 1.028 487 T HN 0.641 nan 8.240 nan 0.000 0.523 488 A N 0.816 123.632 122.820 -0.006 0.000 1.940 488 A HA 0.003 4.321 4.320 -0.002 0.000 0.219 488 A C 2.165 179.670 177.584 -0.133 0.000 1.176 488 A CA 1.224 53.163 52.037 -0.163 0.000 0.631 488 A CB -1.024 17.834 19.000 -0.237 0.000 0.814 488 A HN 0.723 nan 8.150 nan 0.000 0.446 489 L N -0.754 120.439 121.223 -0.050 0.000 2.017 489 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 489 L C 2.505 179.354 176.870 -0.037 0.000 1.073 489 L CA 2.118 56.937 54.840 -0.034 0.000 0.745 489 L CB -0.637 41.421 42.059 -0.002 0.000 0.894 489 L HN 0.359 nan 8.230 nan 0.000 0.432 490 R N -0.314 120.170 120.500 -0.027 0.000 2.081 490 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 490 R C 2.181 178.458 176.300 -0.039 0.000 1.131 490 R CA 1.561 57.650 56.100 -0.019 0.000 0.960 490 R CB -0.634 29.667 30.300 0.001 0.000 0.856 490 R HN 0.388 nan 8.270 nan 0.000 0.436 491 I N 0.464 120.986 120.570 -0.080 0.000 2.127 491 I HA -0.352 3.817 4.170 -0.002 0.000 0.241 491 I C 2.464 178.527 176.117 -0.090 0.000 1.075 491 I CA 1.683 62.916 61.300 -0.111 0.000 1.334 491 I CB -0.379 37.455 38.000 -0.276 0.000 1.040 491 I HN 0.219 nan 8.210 nan 0.000 0.405 492 K N 1.371 121.706 120.400 -0.109 0.000 2.032 492 K HA -0.283 4.035 4.320 -0.002 0.000 0.209 492 K C 2.264 178.846 176.600 -0.030 0.000 1.048 492 K CA 1.864 58.112 56.287 -0.065 0.000 0.927 492 K CB -0.119 32.344 32.500 -0.061 0.000 0.712 492 K HN 0.150 nan 8.250 nan 0.000 0.441 493 K N -0.091 120.294 120.400 -0.025 0.000 2.032 493 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 493 K C 1.851 178.446 176.600 -0.009 0.000 1.048 493 K CA 2.083 58.363 56.287 -0.011 0.000 0.927 493 K CB -0.157 32.339 32.500 -0.007 0.000 0.712 493 K HN 0.149 nan 8.250 nan 0.000 0.441 494 T N 1.881 116.429 114.554 -0.011 0.000 2.684 494 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 494 T C 1.815 176.511 174.700 -0.006 0.000 1.036 494 T CA 1.546 63.643 62.100 -0.006 0.000 1.148 494 T CB -0.150 68.715 68.868 -0.004 0.000 0.863 494 T HN 0.176 nan 8.240 nan 0.000 0.436 495 L N 1.243 122.464 121.223 -0.004 0.000 2.093 495 L HA -0.076 4.262 4.340 -0.002 0.000 0.208 495 L C 3.091 179.957 176.870 -0.007 0.000 1.085 495 L CA 1.496 56.336 54.840 -0.001 0.000 0.755 495 L CB -1.160 40.909 42.059 0.017 0.000 0.904 495 L HN 0.451 nan 8.230 nan 0.000 0.435 496 T N -2.645 111.905 114.554 -0.007 0.000 2.833 496 T HA -0.206 4.143 4.350 -0.002 0.000 0.269 496 T C 1.762 176.457 174.700 -0.009 0.000 1.054 496 T CA 1.110 63.206 62.100 -0.007 0.000 1.135 496 T CB -0.198 68.667 68.868 -0.005 0.000 0.869 496 T HN 0.280 nan 8.240 nan 0.000 0.466 497 K N 0.958 121.353 120.400 -0.008 0.000 2.365 497 K HA 0.286 4.605 4.320 -0.002 0.000 0.197 497 K C 2.116 178.709 176.600 -0.011 0.000 1.042 497 K CA 0.863 57.146 56.287 -0.008 0.000 0.987 497 K CB -0.170 32.328 32.500 -0.004 0.000 0.779 497 K HN 0.670 nan 8.250 nan 0.000 0.484 498 I N -1.058 119.502 120.570 -0.016 0.000 3.793 498 I HA 0.064 4.233 4.170 -0.002 0.000 0.315 498 I C -0.353 175.747 176.117 -0.028 0.000 1.275 498 I CA -0.309 60.978 61.300 -0.023 0.000 1.214 498 I CB -0.208 37.774 38.000 -0.030 0.000 1.018 498 I HN -0.062 nan 8.210 nan 0.000 0.439 499 D N 0.000 120.385 120.400 -0.024 0.000 6.856 499 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 499 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 499 D CB 0.000 40.783 40.800 -0.027 0.000 0.688 499 D HN 0.000 nan 8.370 nan 0.000 0.683