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 3f6x_1_C DATA FIRST_RESID 255 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCFGEVWMG TWNGTTRVAI KTLKPXXXXP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVTEYMSKG SLLDFLKGEM DATA SEQUENCE GKYLRLPQLV DMAAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FGLARLIEXX XXXXXXXXKF PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKDPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQPGENL 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 255 L HA 0.000 nan 4.340 nan 0.000 0.249 255 L C 0.000 176.877 176.870 0.011 0.000 1.165 255 L CA 0.000 54.844 54.840 0.007 0.000 0.813 255 L CB 0.000 42.062 42.059 0.006 0.000 0.961 256 A N 0.990 123.817 122.820 0.013 0.000 2.910 256 A HA 0.512 4.831 4.320 -0.002 0.000 0.316 256 A C 0.568 178.167 177.584 0.025 0.000 1.493 256 A CA -0.294 51.754 52.037 0.017 0.000 1.150 256 A CB 0.026 19.035 19.000 0.016 0.000 1.159 256 A HN 0.099 nan 8.150 nan 0.000 0.526 257 K N 1.470 121.887 120.400 0.029 0.000 2.126 257 K HA 0.311 4.629 4.320 -0.002 0.000 0.257 257 K C -0.145 176.488 176.600 0.055 0.000 1.007 257 K CA -0.357 55.956 56.287 0.043 0.000 0.928 257 K CB 0.918 33.444 32.500 0.044 0.000 1.013 257 K HN 0.775 nan 8.250 nan 0.000 0.473 258 D N -0.987 119.465 120.400 0.086 0.000 2.529 258 D HA 0.291 4.930 4.640 -0.002 0.000 0.273 258 D C 0.698 177.049 176.300 0.085 0.000 1.197 258 D CA -0.643 53.414 54.000 0.096 0.000 1.070 258 D CB 0.243 41.137 40.800 0.157 0.000 1.134 258 D HN 0.305 nan 8.370 nan 0.000 0.590 259 A N -1.087 121.748 122.820 0.025 0.000 2.178 259 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 259 A C 1.621 179.164 177.584 -0.069 0.000 1.157 259 A CA 0.538 52.541 52.037 -0.056 0.000 0.689 259 A CB -1.146 17.762 19.000 -0.152 0.000 0.787 259 A HN 0.672 nan 8.150 nan 0.000 0.465 260 W N 0.065 121.383 121.300 0.030 0.000 2.518 260 W HA 0.132 4.791 4.660 -0.001 0.000 0.273 260 W C 1.080 177.618 176.519 0.032 0.000 1.247 260 W CA 0.486 57.848 57.345 0.029 0.000 1.288 260 W CB 0.094 29.554 29.460 0.001 0.000 1.107 260 W HN 0.284 nan 8.180 nan 0.000 0.586 261 E N 1.362 121.704 120.200 0.237 0.000 2.467 261 E HA 0.185 4.533 4.350 -0.002 0.000 0.264 261 E C -0.615 176.072 176.600 0.146 0.000 1.020 261 E CA 0.662 57.154 56.400 0.153 0.000 0.945 261 E CB 0.272 30.034 29.700 0.102 0.000 0.942 261 E HN 0.140 nan 8.360 nan 0.000 0.449 262 I N 3.430 124.080 120.570 0.133 0.000 2.908 262 I HA 0.362 4.530 4.170 -0.002 0.000 0.300 262 I C -2.618 173.573 176.117 0.123 0.000 1.385 262 I CA -2.400 58.996 61.300 0.160 0.000 1.004 262 I CB 2.461 40.616 38.000 0.258 0.000 1.309 262 I HN 0.536 nan 8.210 nan 0.000 0.449 263 P HA 0.324 nan 4.420 nan 0.000 0.284 263 P C -0.363 176.999 177.300 0.103 0.000 1.253 263 P CA -0.285 62.865 63.100 0.083 0.000 0.800 263 P CB 1.186 32.927 31.700 0.068 0.000 0.961 264 R N 1.412 121.948 120.500 0.059 0.000 2.159 264 R HA -0.167 4.172 4.340 -0.002 0.000 0.237 264 R C 1.936 178.301 176.300 0.108 0.000 1.131 264 R CA 1.714 57.859 56.100 0.076 0.000 0.982 264 R CB -0.278 30.017 30.300 -0.009 0.000 0.868 264 R HN 0.613 nan 8.270 nan 0.000 0.453 265 E N 0.143 120.392 120.200 0.082 0.000 2.153 265 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 265 E C 1.873 178.534 176.600 0.101 0.000 0.988 265 E CA 1.547 57.992 56.400 0.076 0.000 0.811 265 E CB -0.079 29.651 29.700 0.051 0.000 0.746 265 E HN 0.401 nan 8.360 nan 0.000 0.466 266 S N 0.947 116.731 115.700 0.141 0.000 2.481 266 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 266 S C 1.006 175.764 174.600 0.265 0.000 0.996 266 S CA 0.189 58.493 58.200 0.174 0.000 0.942 266 S CB -0.618 62.712 63.200 0.215 0.000 0.768 266 S HN 0.238 nan 8.310 nan 0.000 0.520 267 L N 0.451 121.839 121.223 0.275 0.000 2.362 267 L HA 0.783 5.122 4.340 -0.002 0.000 0.275 267 L C -0.665 176.309 176.870 0.173 0.000 0.998 267 L CA -1.329 53.680 54.840 0.281 0.000 0.820 267 L CB 1.614 43.844 42.059 0.285 0.000 1.270 267 L HN 0.091 nan 8.230 nan 0.000 0.415 268 R N 3.468 124.048 120.500 0.133 0.000 2.599 268 R HA 0.793 5.132 4.340 -0.002 0.000 0.295 268 R C -1.267 175.066 176.300 0.054 0.000 0.963 268 R CA -0.847 55.300 56.100 0.078 0.000 0.883 268 R CB 1.707 32.047 30.300 0.067 0.000 1.171 268 R HN 0.696 nan 8.270 nan 0.000 0.450 269 L N 2.202 123.424 121.223 -0.001 0.000 2.439 269 L HA 0.344 4.683 4.340 -0.002 0.000 0.261 269 L C 0.636 177.576 176.870 0.117 0.000 1.153 269 L CA -0.400 54.456 54.840 0.026 0.000 0.808 269 L CB 1.154 43.104 42.059 -0.182 0.000 1.126 269 L HN 0.895 nan 8.230 nan 0.000 0.460 270 E N 0.503 120.843 120.200 0.234 0.000 3.249 270 E HA 0.205 4.554 4.350 -0.002 0.000 0.184 270 E C -0.633 176.143 176.600 0.294 0.000 1.163 270 E CA 0.006 56.528 56.400 0.204 0.000 1.353 270 E CB 1.064 30.824 29.700 0.100 0.000 1.466 270 E HN 0.379 nan 8.360 nan 0.000 0.502 271 V N 1.463 121.500 119.914 0.205 0.000 3.019 271 V HA 0.315 4.434 4.120 -0.002 0.000 0.317 271 V C -0.273 175.596 176.094 -0.376 0.000 1.094 271 V CA -0.963 61.331 62.300 -0.009 0.000 1.000 271 V CB 1.888 33.680 31.823 -0.052 0.000 1.060 271 V HN 0.065 nan 8.190 nan 0.000 0.443 272 K N 0.606 120.505 120.400 -0.837 0.000 2.118 272 K HA 0.579 4.898 4.320 -0.002 0.000 0.264 272 K C -0.138 176.104 176.600 -0.597 0.000 1.000 272 K CA -0.461 55.034 56.287 -1.320 0.000 0.929 272 K CB 1.004 32.794 32.500 -1.184 0.000 1.021 272 K HN 0.627 nan 8.250 nan 0.000 0.463 273 L N 1.056 121.977 121.223 -0.504 0.000 2.730 273 L HA 0.364 4.702 4.340 -0.002 0.000 0.236 273 L C 0.872 177.638 176.870 -0.173 0.000 1.061 273 L CA -0.111 54.595 54.840 -0.222 0.000 0.898 273 L CB 1.154 43.159 42.059 -0.090 0.000 1.270 273 L HN 0.844 nan 8.230 nan 0.000 0.500 274 G N -0.324 108.360 108.800 -0.193 0.000 2.550 274 G HA2 0.591 4.549 3.960 -0.002 0.000 0.293 274 G HA3 0.591 4.549 3.960 -0.002 0.000 0.293 274 G C -2.026 172.818 174.900 -0.095 0.000 1.402 274 G CA -0.300 44.729 45.100 -0.118 0.000 0.784 274 G HN -0.103 nan 8.290 nan 0.000 0.482 275 Q N -1.418 118.340 119.800 -0.070 0.000 2.397 275 Q HA 0.750 5.089 4.340 -0.002 0.000 0.275 275 Q C 0.059 176.015 176.000 -0.074 0.000 1.090 275 Q CA -0.228 55.541 55.803 -0.056 0.000 0.809 275 Q CB 2.596 31.300 28.738 -0.058 0.000 1.362 275 Q HN 1.063 nan 8.270 nan 0.000 0.431 276 G N -0.840 107.905 108.800 -0.093 0.000 2.788 276 G HA2 0.395 4.354 3.960 -0.002 0.000 0.293 276 G HA3 0.395 4.354 3.960 -0.002 0.000 0.293 276 G C 0.116 174.850 174.900 -0.277 0.000 1.392 276 G CA -0.636 44.364 45.100 -0.167 0.000 0.810 276 G HN 0.760 nan 8.290 nan 0.000 0.508 277 C N -0.822 118.161 119.300 -0.527 0.000 2.446 277 C HA 0.048 4.507 4.460 -0.002 0.000 0.277 277 C C 2.185 176.757 174.990 -0.697 0.000 1.275 277 C CA 0.831 59.397 59.018 -0.753 0.000 1.727 277 C CB -1.317 25.658 27.740 -1.276 0.000 2.010 277 C HN 0.524 nan 8.230 nan 0.000 0.486 278 F N 0.615 120.503 119.950 -0.105 0.000 2.678 278 F HA 0.447 4.973 4.527 -0.002 0.000 0.291 278 F C 1.357 177.007 175.800 -0.251 0.000 1.123 278 F CA 0.478 58.367 58.000 -0.186 0.000 1.395 278 F CB -0.718 38.150 39.000 -0.219 0.000 1.121 278 F HN 0.313 nan 8.300 nan 0.000 0.592 279 G N -0.571 108.186 108.800 -0.072 0.000 2.490 279 G HA2 0.488 4.447 3.960 -0.002 0.000 0.308 279 G HA3 0.488 4.447 3.960 -0.002 0.000 0.308 279 G C -1.556 173.351 174.900 0.011 0.000 1.286 279 G CA -0.811 44.254 45.100 -0.057 0.000 0.825 279 G HN -0.158 nan 8.290 nan 0.000 0.479 280 E N -0.942 119.312 120.200 0.090 0.000 2.281 280 E HA 0.658 5.007 4.350 -0.002 0.000 0.262 280 E C -1.029 175.696 176.600 0.208 0.000 0.933 280 E CA -0.848 55.642 56.400 0.151 0.000 0.809 280 E CB 2.628 32.509 29.700 0.302 0.000 1.242 280 E HN 0.269 nan 8.360 nan 0.000 0.418 281 V N 1.230 121.228 119.914 0.140 0.000 2.495 281 V HA 0.403 4.522 4.120 -0.002 0.000 0.298 281 V C -1.167 174.979 176.094 0.088 0.000 1.031 281 V CA -0.666 61.716 62.300 0.138 0.000 0.871 281 V CB 1.104 32.956 31.823 0.048 0.000 0.988 281 V HN 0.572 nan 8.190 nan 0.000 0.432 282 W N 3.522 124.798 121.300 -0.041 0.000 2.902 282 W HA 0.732 5.390 4.660 -0.002 0.000 0.346 282 W C -0.135 176.372 176.519 -0.019 0.000 1.139 282 W CA -0.659 56.660 57.345 -0.044 0.000 1.139 282 W CB 1.854 31.255 29.460 -0.098 0.000 1.439 282 W HN 0.296 nan 8.180 nan 0.000 0.558 283 M N 1.828 121.556 119.600 0.213 0.000 2.508 283 M HA 0.771 5.250 4.480 -0.002 0.000 0.327 283 M C -0.198 176.163 176.300 0.103 0.000 1.160 283 M CA -0.039 55.327 55.300 0.110 0.000 0.980 283 M CB 1.599 34.214 32.600 0.025 0.000 1.693 283 M HN 0.670 nan 8.290 nan 0.000 0.452 284 G N 1.812 110.632 108.800 0.034 0.000 2.500 284 G HA2 0.463 4.422 3.960 -0.002 0.000 0.299 284 G HA3 0.463 4.422 3.960 -0.002 0.000 0.299 284 G C -1.800 173.131 174.900 0.052 0.000 1.242 284 G CA -0.380 44.752 45.100 0.052 0.000 0.859 284 G HN 0.584 nan 8.290 nan 0.000 0.481 285 T N 0.237 114.849 114.554 0.096 0.000 2.841 285 T HA 0.489 4.838 4.350 -0.002 0.000 0.283 285 T C -1.722 173.124 174.700 0.244 0.000 1.000 285 T CA -0.129 62.052 62.100 0.136 0.000 0.977 285 T CB 1.937 70.856 68.868 0.084 0.000 0.979 285 T HN 0.520 nan 8.240 nan 0.000 0.446 286 W N 4.036 125.368 121.300 0.052 0.000 2.376 286 W HA 0.416 5.075 4.660 -0.001 0.000 0.312 286 W C 0.105 176.642 176.519 0.031 0.000 1.060 286 W CA -1.248 56.134 57.345 0.061 0.000 1.221 286 W CB -0.189 29.327 29.460 0.093 0.000 1.281 286 W HN 0.763 nan 8.180 nan 0.000 0.456 287 N N 3.747 122.436 118.700 -0.018 0.000 2.725 287 N HA -0.203 4.536 4.740 -0.002 0.000 0.249 287 N C 1.042 176.493 175.510 -0.098 0.000 1.103 287 N CA 1.988 54.922 53.050 -0.194 0.000 0.707 287 N CB -1.421 36.748 38.487 -0.531 0.000 1.043 287 N HN 1.223 nan 8.380 nan 0.000 0.553 288 G N -1.689 107.109 108.800 -0.004 0.000 2.180 288 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.263 288 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.263 288 G C 0.706 175.597 174.900 -0.014 0.000 0.989 288 G CA 2.052 47.153 45.100 0.001 0.000 0.692 288 G HN 0.747 nan 8.290 nan 0.000 0.526 289 T N -2.014 112.523 114.554 -0.027 0.000 3.100 289 T HA 0.284 4.633 4.350 -0.002 0.000 0.255 289 T C 0.755 175.457 174.700 0.003 0.000 0.893 289 T CA 1.494 63.577 62.100 -0.029 0.000 0.882 289 T CB 0.472 69.296 68.868 -0.073 0.000 1.266 289 T HN 0.338 nan 8.240 nan 0.000 0.528 290 T N 3.137 117.712 114.554 0.035 0.000 2.753 290 T HA 0.455 4.803 4.350 -0.002 0.000 0.297 290 T C -0.226 174.602 174.700 0.214 0.000 0.981 290 T CA -0.507 61.670 62.100 0.128 0.000 0.956 290 T CB 1.292 70.267 68.868 0.179 0.000 0.936 290 T HN 0.305 nan 8.240 nan 0.000 0.463 291 R N 3.302 123.895 120.500 0.156 0.000 2.449 291 R HA 0.422 4.761 4.340 -0.002 0.000 0.296 291 R C -0.141 176.286 176.300 0.210 0.000 1.047 291 R CA -0.210 55.950 56.100 0.100 0.000 1.018 291 R CB 0.069 30.361 30.300 -0.013 0.000 0.962 291 R HN 0.540 nan 8.270 nan 0.000 0.428 292 V N 0.434 120.452 119.914 0.174 0.000 3.156 292 V HA 0.940 5.059 4.120 -0.002 0.000 0.310 292 V C -0.989 175.194 176.094 0.149 0.000 1.234 292 V CA -0.856 61.584 62.300 0.232 0.000 1.065 292 V CB 1.677 33.660 31.823 0.266 0.000 1.088 292 V HN 0.886 nan 8.190 nan 0.000 0.451 293 A N 1.037 123.936 122.820 0.132 0.000 2.365 293 A HA 0.952 5.271 4.320 -0.002 0.000 0.318 293 A C -1.173 176.441 177.584 0.050 0.000 1.091 293 A CA -0.585 51.531 52.037 0.132 0.000 0.763 293 A CB 1.150 20.237 19.000 0.145 0.000 1.248 293 A HN 0.901 nan 8.150 nan 0.000 0.442 294 I N 1.380 121.987 120.570 0.062 0.000 2.466 294 I HA 0.315 4.484 4.170 -0.002 0.000 0.289 294 I C -0.189 175.958 176.117 0.050 0.000 1.026 294 I CA -0.143 61.158 61.300 0.002 0.000 1.078 294 I CB 2.191 40.115 38.000 -0.126 0.000 1.249 294 I HN 0.541 nan 8.210 nan 0.000 0.429 295 K N 4.791 125.236 120.400 0.075 0.000 2.264 295 K HA 0.529 4.848 4.320 -0.002 0.000 0.277 295 K C -0.060 176.681 176.600 0.235 0.000 1.067 295 K CA -0.508 55.878 56.287 0.165 0.000 0.900 295 K CB 1.111 33.728 32.500 0.196 0.000 1.124 295 K HN 0.763 nan 8.250 nan 0.000 0.469 296 T N -0.464 114.198 114.554 0.181 0.000 2.952 296 T HA 0.434 4.783 4.350 -0.002 0.000 0.286 296 T C 0.422 175.187 174.700 0.109 0.000 1.024 296 T CA -0.901 61.316 62.100 0.194 0.000 1.029 296 T CB 1.171 70.043 68.868 0.007 0.000 1.094 296 T HN 0.554 nan 8.240 nan 0.000 0.515 297 L N 0.061 121.320 121.223 0.060 0.000 3.217 297 L HA 0.445 4.784 4.340 -0.002 0.000 0.288 297 L C 2.165 179.021 176.870 -0.022 0.000 1.202 297 L CA -0.235 54.513 54.840 -0.153 0.000 1.027 297 L CB -0.092 41.672 42.059 -0.492 0.000 1.427 297 L HN 0.852 nan 8.230 nan 0.000 0.600 298 K N 1.275 121.724 120.400 0.081 0.000 2.001 298 K HA -0.056 4.263 4.320 -0.002 0.000 0.214 298 K C -1.048 175.572 176.600 0.033 0.000 1.050 298 K CA 1.104 57.436 56.287 0.074 0.000 0.934 298 K CB -1.190 31.403 32.500 0.156 0.000 0.718 298 K HN 0.278 nan 8.250 nan 0.000 0.443 305 E N 2.038 122.280 120.200 0.070 0.000 2.077 305 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 305 E C 1.504 178.145 176.600 0.069 0.000 0.989 305 E CA 1.368 57.816 56.400 0.081 0.000 0.800 305 E CB -0.035 29.686 29.700 0.035 0.000 0.746 305 E HN 0.553 nan 8.360 nan 0.000 0.452 306 A N 0.805 123.644 122.820 0.031 0.000 2.194 306 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 306 A C 1.821 179.392 177.584 -0.021 0.000 1.162 306 A CA 1.130 53.160 52.037 -0.011 0.000 0.674 306 A CB -1.111 17.874 19.000 -0.025 0.000 0.789 306 A HN 0.614 nan 8.150 nan 0.000 0.470 307 F N -0.281 119.606 119.950 -0.105 0.000 2.373 307 F HA -0.090 4.436 4.527 -0.002 0.000 0.300 307 F C 1.245 176.995 175.800 -0.084 0.000 1.080 307 F CA 1.235 59.158 58.000 -0.129 0.000 1.417 307 F CB -0.249 38.689 39.000 -0.104 0.000 1.070 307 F HN 0.165 nan 8.300 nan 0.000 0.546 308 L N 0.737 121.673 121.223 -0.479 0.000 2.675 308 L HA 0.002 4.341 4.340 -0.002 0.000 0.238 308 L C 1.959 178.612 176.870 -0.362 0.000 1.155 308 L CA 0.843 55.357 54.840 -0.544 0.000 0.881 308 L CB -0.969 40.924 42.059 -0.276 0.000 1.008 308 L HN 0.173 nan 8.230 nan 0.000 0.443 309 Q N -0.313 119.318 119.800 -0.280 0.000 2.291 309 Q HA -0.214 4.125 4.340 -0.002 0.000 0.205 309 Q C 1.851 177.742 176.000 -0.183 0.000 0.970 309 Q CA 0.997 56.690 55.803 -0.183 0.000 0.876 309 Q CB 0.159 28.824 28.738 -0.122 0.000 0.935 309 Q HN 0.671 nan 8.270 nan 0.000 0.455 310 E N -0.312 119.751 120.200 -0.228 0.000 2.110 310 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 310 E C 1.617 178.091 176.600 -0.210 0.000 0.988 310 E CA 0.918 57.227 56.400 -0.150 0.000 0.804 310 E CB 0.138 29.764 29.700 -0.124 0.000 0.745 310 E HN 0.305 nan 8.360 nan 0.000 0.458 311 A N 0.612 123.259 122.820 -0.289 0.000 1.968 311 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 311 A C 2.034 179.401 177.584 -0.362 0.000 1.169 311 A CA 0.721 52.548 52.037 -0.350 0.000 0.638 311 A CB -0.190 18.605 19.000 -0.342 0.000 0.812 311 A HN 0.192 nan 8.150 nan 0.000 0.446 312 Q N -0.116 119.529 119.800 -0.259 0.000 2.124 312 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 312 Q C 2.231 178.121 176.000 -0.182 0.000 0.977 312 Q CA 1.753 57.441 55.803 -0.191 0.000 0.850 312 Q CB -0.671 27.996 28.738 -0.118 0.000 0.901 312 Q HN 0.518 nan 8.270 nan 0.000 0.429 313 V N 0.476 120.273 119.914 -0.194 0.000 2.446 313 V HA -0.135 3.983 4.120 -0.002 0.000 0.244 313 V C 2.340 178.173 176.094 -0.435 0.000 1.039 313 V CA 1.038 63.202 62.300 -0.226 0.000 1.045 313 V CB -0.486 31.245 31.823 -0.153 0.000 0.681 313 V HN 0.264 nan 8.190 nan 0.000 0.459 314 M N 0.790 120.100 119.600 -0.483 0.000 2.149 314 M HA -0.220 4.259 4.480 -0.002 0.000 0.261 314 M C 2.272 178.253 176.300 -0.530 0.000 1.064 314 M CA 1.983 56.931 55.300 -0.586 0.000 1.102 314 M CB -0.518 31.785 32.600 -0.495 0.000 1.369 314 M HN 0.447 nan 8.290 nan 0.000 0.408 315 K N -0.458 119.583 120.400 -0.598 0.000 2.362 315 K HA -0.098 4.221 4.320 -0.002 0.000 0.200 315 K C 1.464 177.988 176.600 -0.126 0.000 1.046 315 K CA 0.864 56.769 56.287 -0.637 0.000 0.952 315 K CB -0.139 31.775 32.500 -0.978 0.000 0.753 315 K HN 0.206 nan 8.250 nan 0.000 0.466 316 K N 0.911 121.210 120.400 -0.169 0.000 2.262 316 K HA 0.176 4.495 4.320 -0.002 0.000 0.200 316 K C 0.842 177.394 176.600 -0.080 0.000 1.049 316 K CA 0.351 56.600 56.287 -0.063 0.000 0.979 316 K CB 0.114 32.579 32.500 -0.059 0.000 0.773 316 K HN 0.192 nan 8.250 nan 0.000 0.474 317 L N 1.573 122.670 121.223 -0.211 0.000 2.325 317 L HA 0.381 4.719 4.340 -0.002 0.000 0.279 317 L C -0.015 176.838 176.870 -0.028 0.000 1.054 317 L CA -0.862 53.926 54.840 -0.087 0.000 0.804 317 L CB 0.958 42.834 42.059 -0.306 0.000 1.200 317 L HN -0.119 nan 8.230 nan 0.000 0.436 318 R N 2.850 123.374 120.500 0.040 0.000 2.549 318 R HA 0.458 4.797 4.340 -0.002 0.000 0.291 318 R C -1.669 174.392 176.300 -0.398 0.000 1.164 318 R CA -0.396 55.646 56.100 -0.097 0.000 0.973 318 R CB 0.481 30.802 30.300 0.034 0.000 1.210 318 R HN 0.721 nan 8.270 nan 0.000 0.422 319 H N 2.656 121.413 119.070 -0.522 0.000 3.079 319 H HA 0.141 4.696 4.556 -0.002 0.000 0.356 319 H C -0.275 174.893 175.328 -0.266 0.000 1.221 319 H CA 0.042 55.735 56.048 -0.591 0.000 1.185 319 H CB 2.035 31.153 29.762 -1.074 0.000 1.882 319 H HN 0.817 nan 8.280 nan 0.000 0.543 320 E N 2.056 121.915 120.200 -0.568 0.000 2.333 320 E HA -0.097 4.252 4.350 -0.002 0.000 0.198 320 E C 0.076 176.624 176.600 -0.086 0.000 1.007 320 E CA 0.818 57.055 56.400 -0.272 0.000 0.845 320 E CB 0.244 29.773 29.700 -0.286 0.000 0.766 320 E HN 0.174 nan 8.360 nan 0.000 0.507 321 K N 0.465 120.925 120.400 0.100 0.000 2.498 321 K HA 0.259 4.578 4.320 -0.002 0.000 0.207 321 K C -0.708 175.978 176.600 0.143 0.000 1.033 321 K CA -0.229 56.156 56.287 0.162 0.000 1.138 321 K CB 0.553 33.194 32.500 0.234 0.000 0.860 321 K HN 0.102 nan 8.250 nan 0.000 0.490 322 L N 0.466 121.754 121.223 0.109 0.000 2.385 322 L HA 0.289 4.628 4.340 -0.002 0.000 0.273 322 L C -0.421 176.485 176.870 0.060 0.000 0.990 322 L CA -0.832 54.078 54.840 0.116 0.000 0.821 322 L CB 2.095 44.205 42.059 0.084 0.000 1.279 322 L HN -0.234 nan 8.230 nan 0.000 0.412 323 V N 3.058 123.027 119.914 0.092 0.000 2.557 323 V HA 0.008 4.127 4.120 -0.002 0.000 0.301 323 V C 0.360 176.429 176.094 -0.042 0.000 1.026 323 V CA -0.057 62.253 62.300 0.015 0.000 1.137 323 V CB 0.719 32.558 31.823 0.027 0.000 0.917 323 V HN 0.791 nan 8.190 nan 0.000 0.484 324 Q N 4.025 123.766 119.800 -0.099 0.000 2.267 324 Q HA 0.411 4.750 4.340 -0.002 0.000 0.255 324 Q C -0.771 175.093 176.000 -0.227 0.000 0.923 324 Q CA -0.346 55.395 55.803 -0.102 0.000 0.925 324 Q CB 1.357 30.117 28.738 0.037 0.000 1.195 324 Q HN 0.658 nan 8.270 nan 0.000 0.417 325 L N 4.993 126.119 121.223 -0.161 0.000 2.397 325 L HA 0.148 4.486 4.340 -0.002 0.000 0.271 325 L C -0.568 176.403 176.870 0.167 0.000 1.148 325 L CA 0.634 55.348 54.840 -0.211 0.000 0.825 325 L CB 0.342 42.104 42.059 -0.495 0.000 1.117 325 L HN 0.782 nan 8.230 nan 0.000 0.456 326 Y N 3.618 123.923 120.300 0.010 0.000 2.594 326 Y HA 0.652 5.201 4.550 -0.002 0.000 0.283 326 Y C 0.824 176.767 175.900 0.071 0.000 1.140 326 Y CA 0.045 58.162 58.100 0.029 0.000 1.261 326 Y CB -0.363 37.893 38.460 -0.341 0.000 1.358 326 Y HN 0.687 nan 8.280 nan 0.000 0.513 327 A N -0.823 122.035 122.820 0.063 0.000 2.581 327 A HA 0.760 5.079 4.320 -0.002 0.000 0.290 327 A C -1.823 175.780 177.584 0.032 0.000 1.119 327 A CA -0.495 51.604 52.037 0.103 0.000 0.670 327 A CB 1.214 20.109 19.000 -0.175 0.000 1.280 327 A HN -0.179 nan 8.150 nan 0.000 0.425 328 V N -0.471 119.493 119.914 0.084 0.000 3.012 328 V HA 0.583 4.702 4.120 -0.002 0.000 0.307 328 V C -1.084 175.040 176.094 0.051 0.000 1.166 328 V CA -0.566 61.750 62.300 0.027 0.000 0.974 328 V CB 2.069 33.879 31.823 -0.022 0.000 1.040 328 V HN 0.857 nan 8.190 nan 0.000 0.428 329 V N 2.352 122.287 119.914 0.035 0.000 2.325 329 V HA 0.269 4.388 4.120 -0.002 0.000 0.280 329 V C 0.812 176.893 176.094 -0.021 0.000 1.016 329 V CA 0.015 62.319 62.300 0.006 0.000 0.818 329 V CB 1.236 33.036 31.823 -0.039 0.000 1.019 329 V HN 0.962 nan 8.190 nan 0.000 0.434 330 S N 2.383 118.075 115.700 -0.014 0.000 2.489 330 S HA 0.083 4.552 4.470 -0.002 0.000 0.228 330 S C 0.709 175.295 174.600 -0.023 0.000 0.995 330 S CA 0.390 58.580 58.200 -0.017 0.000 0.934 330 S CB 0.052 63.248 63.200 -0.007 0.000 0.771 330 S HN 0.741 nan 8.310 nan 0.000 0.522 331 E N 1.909 122.083 120.200 -0.043 0.000 2.175 331 E HA 0.320 4.669 4.350 -0.002 0.000 0.278 331 E C -0.471 176.073 176.600 -0.093 0.000 0.969 331 E CA -0.420 55.950 56.400 -0.051 0.000 0.796 331 E CB 0.847 30.520 29.700 -0.044 0.000 1.104 331 E HN 0.090 nan 8.360 nan 0.000 0.395 332 E N 3.662 123.820 120.200 -0.070 0.000 2.529 332 E HA 0.023 4.372 4.350 -0.002 0.000 0.259 332 E C -2.016 174.502 176.600 -0.137 0.000 0.966 332 E CA -0.733 55.612 56.400 -0.092 0.000 0.937 332 E CB 0.061 29.733 29.700 -0.046 0.000 0.923 332 E HN 0.166 nan 8.360 nan 0.000 0.468 333 P HA 0.073 nan 4.420 nan 0.000 0.276 333 P C -0.403 176.613 177.300 -0.474 0.000 1.243 333 P CA -0.422 62.509 63.100 -0.282 0.000 0.768 333 P CB 0.377 31.904 31.700 -0.288 0.000 0.856 334 I N 2.362 122.830 120.570 -0.169 0.000 2.441 334 I HA 0.322 4.491 4.170 -0.002 0.000 0.287 334 I C -0.670 175.569 176.117 0.203 0.000 1.049 334 I CA -0.727 60.551 61.300 -0.035 0.000 1.381 334 I CB -0.802 37.287 38.000 0.149 0.000 1.409 334 I HN 0.401 nan 8.210 nan 0.000 0.523 335 Y N 5.160 125.510 120.300 0.084 0.000 2.665 335 Y HA 0.715 5.263 4.550 -0.002 0.000 0.336 335 Y C -0.091 175.819 175.900 0.016 0.000 1.085 335 Y CA -1.377 56.767 58.100 0.073 0.000 1.096 335 Y CB 3.035 41.510 38.460 0.026 0.000 1.301 335 Y HN 0.395 nan 8.280 nan 0.000 0.493 336 I N 1.949 122.624 120.570 0.175 0.000 2.548 336 I HA 0.301 4.470 4.170 -0.002 0.000 0.287 336 I C -1.449 174.653 176.117 -0.025 0.000 1.103 336 I CA -0.809 60.499 61.300 0.013 0.000 1.049 336 I CB 2.134 40.108 38.000 -0.044 0.000 1.232 336 I HN 0.163 nan 8.210 nan 0.000 0.429 337 V N 4.679 124.539 119.914 -0.090 0.000 2.435 337 V HA 0.676 4.795 4.120 -0.002 0.000 0.290 337 V C 0.241 176.211 176.094 -0.206 0.000 1.030 337 V CA -0.284 61.930 62.300 -0.143 0.000 0.881 337 V CB 1.795 33.459 31.823 -0.265 0.000 0.983 337 V HN 0.905 nan 8.190 nan 0.000 0.445 338 T N 0.448 114.837 114.554 -0.275 0.000 2.838 338 T HA 0.596 4.945 4.350 -0.002 0.000 0.292 338 T C -0.400 173.849 174.700 -0.750 0.000 1.113 338 T CA -0.857 60.934 62.100 -0.514 0.000 1.008 338 T CB 1.902 70.609 68.868 -0.269 0.000 1.259 338 T HN 0.835 nan 8.240 nan 0.000 0.520 339 E N 0.318 119.941 120.200 -0.963 0.000 2.425 339 E HA 0.140 4.489 4.350 -0.002 0.000 0.258 339 E C -1.261 175.294 176.600 -0.076 0.000 1.151 339 E CA -0.768 55.321 56.400 -0.518 0.000 0.958 339 E CB 0.321 29.890 29.700 -0.218 0.000 0.968 339 E HN 0.644 nan 8.360 nan 0.000 0.451 340 Y N 2.455 122.746 120.300 -0.016 0.000 2.328 340 Y HA 0.267 4.815 4.550 -0.002 0.000 0.337 340 Y C -0.775 175.128 175.900 0.006 0.000 1.008 340 Y CA -1.174 56.931 58.100 0.008 0.000 1.129 340 Y CB 1.110 39.606 38.460 0.060 0.000 1.185 340 Y HN 0.431 nan 8.280 nan 0.000 0.476 341 M N 5.985 125.230 119.600 -0.591 0.000 2.061 341 M HA 0.152 4.631 4.480 -0.002 0.000 0.346 341 M C 1.124 176.929 176.300 -0.824 0.000 1.112 341 M CA -0.221 54.779 55.300 -0.499 0.000 1.021 341 M CB 1.028 33.456 32.600 -0.287 0.000 1.530 341 M HN 0.853 nan 8.290 nan 0.000 0.437 342 S N 2.064 117.382 115.700 -0.636 0.000 2.469 342 S HA -0.092 4.377 4.470 -0.002 0.000 0.238 342 S C 1.293 175.783 174.600 -0.183 0.000 0.998 342 S CA 0.976 58.937 58.200 -0.400 0.000 0.957 342 S CB 0.035 63.214 63.200 -0.035 0.000 0.764 342 S HN 0.569 nan 8.310 nan 0.000 0.514 343 K N 1.057 121.342 120.400 -0.191 0.000 2.353 343 K HA 0.452 4.771 4.320 -0.002 0.000 0.195 343 K C 1.120 177.684 176.600 -0.061 0.000 1.031 343 K CA 0.534 56.763 56.287 -0.098 0.000 1.079 343 K CB 0.362 32.733 32.500 -0.215 0.000 0.857 343 K HN 0.548 nan 8.250 nan 0.000 0.535 344 G N 0.325 109.049 108.800 -0.126 0.000 2.725 344 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.220 344 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.220 344 G C -0.263 174.598 174.900 -0.065 0.000 1.357 344 G CA -0.355 44.701 45.100 -0.073 0.000 0.866 344 G HN 0.367 nan 8.290 nan 0.000 0.548 345 S N -0.845 114.838 115.700 -0.028 0.000 2.584 345 S HA 0.373 4.841 4.470 -0.002 0.000 0.270 345 S C 1.579 176.193 174.600 0.023 0.000 1.346 345 S CA 0.476 58.663 58.200 -0.021 0.000 1.018 345 S CB 1.425 64.614 63.200 -0.019 0.000 0.899 345 S HN 1.960 nan 8.310 nan 0.000 0.542 346 L N 1.986 123.216 121.223 0.012 0.000 2.093 346 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 346 L C 2.112 179.053 176.870 0.118 0.000 1.085 346 L CA 1.523 56.402 54.840 0.064 0.000 0.755 346 L CB -1.159 40.917 42.059 0.029 0.000 0.904 346 L HN 0.847 nan 8.230 nan 0.000 0.435 347 L N -0.242 121.020 121.223 0.065 0.000 1.989 347 L HA -0.239 4.100 4.340 -0.002 0.000 0.211 347 L C 2.096 179.009 176.870 0.071 0.000 1.071 347 L CA 2.115 56.993 54.840 0.063 0.000 0.749 347 L CB -1.061 41.013 42.059 0.026 0.000 0.890 347 L HN 0.342 nan 8.230 nan 0.000 0.431 348 D N -1.195 119.245 120.400 0.068 0.000 2.144 348 D HA -0.222 4.417 4.640 -0.002 0.000 0.199 348 D C 2.066 178.421 176.300 0.092 0.000 0.984 348 D CA 1.303 55.339 54.000 0.060 0.000 0.834 348 D CB -0.305 40.524 40.800 0.048 0.000 0.955 348 D HN 0.379 nan 8.370 nan 0.000 0.465 349 F N 1.469 121.411 119.950 -0.013 0.000 2.102 349 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 349 F C 2.227 178.024 175.800 -0.004 0.000 1.105 349 F CA 1.017 59.013 58.000 -0.007 0.000 1.239 349 F CB -0.314 38.682 39.000 -0.007 0.000 0.991 349 F HN -0.138 nan 8.300 nan 0.000 0.474 350 L N 0.452 121.744 121.223 0.114 0.000 2.079 350 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 350 L C 2.362 179.197 176.870 -0.059 0.000 1.081 350 L CA 1.978 56.830 54.840 0.020 0.000 0.752 350 L CB -0.702 41.401 42.059 0.074 0.000 0.896 350 L HN 0.225 nan 8.230 nan 0.000 0.433 351 K N -0.317 120.059 120.400 -0.040 0.000 2.356 351 K HA 0.151 4.470 4.320 -0.002 0.000 0.195 351 K C 1.141 177.686 176.600 -0.091 0.000 1.037 351 K CA 0.429 56.683 56.287 -0.055 0.000 1.014 351 K CB -0.107 32.382 32.500 -0.019 0.000 0.815 351 K HN 0.146 nan 8.250 nan 0.000 0.507 352 G N 2.766 111.496 108.800 -0.118 0.000 2.611 352 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.273 352 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.273 352 G C 0.283 175.071 174.900 -0.187 0.000 1.305 352 G CA -0.252 44.769 45.100 -0.132 0.000 1.010 352 G HN 0.444 nan 8.290 nan 0.000 0.509 353 E N -1.084 119.024 120.200 -0.154 0.000 2.520 353 E HA -0.040 4.309 4.350 -0.002 0.000 0.201 353 E C 1.422 177.905 176.600 -0.195 0.000 1.122 353 E CA 0.636 56.943 56.400 -0.155 0.000 0.896 353 E CB -0.025 29.629 29.700 -0.076 0.000 0.891 353 E HN 0.269 nan 8.360 nan 0.000 0.533 354 M N -0.264 119.135 119.600 -0.336 0.000 2.800 354 M HA 0.197 4.676 4.480 -0.002 0.000 0.257 354 M C 2.195 178.249 176.300 -0.410 0.000 1.309 354 M CA 1.068 56.115 55.300 -0.422 0.000 1.202 354 M CB -0.724 31.326 32.600 -0.916 0.000 1.273 354 M HN 0.351 nan 8.290 nan 0.000 0.528 355 G N 0.822 109.345 108.800 -0.462 0.000 2.498 355 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 355 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 355 G C 1.611 176.394 174.900 -0.195 0.000 1.119 355 G CA 1.041 45.988 45.100 -0.256 0.000 0.766 355 G HN 0.517 nan 8.290 nan 0.000 0.552 356 K N -0.438 119.782 120.400 -0.299 0.000 2.152 356 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 356 K C 1.396 177.709 176.600 -0.479 0.000 1.048 356 K CA 1.146 57.172 56.287 -0.434 0.000 0.933 356 K CB -0.277 31.837 32.500 -0.644 0.000 0.721 356 K HN 0.510 nan 8.250 nan 0.000 0.447 357 Y N 0.299 120.566 120.300 -0.054 0.000 2.467 357 Y HA 0.246 4.795 4.550 -0.002 0.000 0.250 357 Y C 0.189 176.089 175.900 0.000 0.000 1.155 357 Y CA -0.977 57.110 58.100 -0.022 0.000 1.249 357 Y CB 0.585 39.032 38.460 -0.021 0.000 1.146 357 Y HN -0.134 nan 8.280 nan 0.000 0.524 358 L N 1.971 123.257 121.223 0.105 0.000 2.456 358 L HA 0.176 4.514 4.340 -0.002 0.000 0.272 358 L C 0.221 177.146 176.870 0.092 0.000 1.189 358 L CA 0.037 54.940 54.840 0.105 0.000 0.846 358 L CB 0.325 42.441 42.059 0.096 0.000 1.111 358 L HN 0.099 nan 8.230 nan 0.000 0.475 359 R N 1.535 122.092 120.500 0.094 0.000 2.930 359 R HA 0.348 4.687 4.340 -0.002 0.000 0.257 359 R C 0.891 177.237 176.300 0.076 0.000 1.107 359 R CA -0.979 55.179 56.100 0.097 0.000 0.999 359 R CB 0.870 31.240 30.300 0.117 0.000 1.209 359 R HN 0.564 nan 8.270 nan 0.000 0.486 360 L N 1.582 122.853 121.223 0.079 0.000 2.021 360 L HA -0.198 4.141 4.340 -0.002 0.000 0.215 360 L C -0.768 176.152 176.870 0.083 0.000 1.074 360 L CA 2.354 57.223 54.840 0.048 0.000 0.760 360 L CB -1.076 40.965 42.059 -0.030 0.000 0.889 360 L HN 0.378 nan 8.230 nan 0.000 0.433 361 P HA -0.189 nan 4.420 nan 0.000 0.215 361 P C 1.313 178.645 177.300 0.053 0.000 1.153 361 P CA 1.363 64.365 63.100 -0.164 0.000 0.853 361 P CB 0.090 31.546 31.700 -0.407 0.000 0.788 362 Q N -1.031 118.793 119.800 0.041 0.000 2.123 362 Q HA -0.016 4.323 4.340 -0.002 0.000 0.199 362 Q C 2.160 178.210 176.000 0.083 0.000 0.966 362 Q CA 1.096 56.940 55.803 0.069 0.000 0.845 362 Q CB -0.997 27.791 28.738 0.083 0.000 0.907 362 Q HN 0.226 nan 8.270 nan 0.000 0.439 363 L N -0.636 120.634 121.223 0.079 0.000 2.093 363 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 363 L C 2.054 178.947 176.870 0.039 0.000 1.085 363 L CA 0.666 55.543 54.840 0.060 0.000 0.755 363 L CB -0.404 41.681 42.059 0.045 0.000 0.904 363 L HN 0.096 nan 8.230 nan 0.000 0.435 364 V N -0.129 119.815 119.914 0.051 0.000 2.548 364 V HA -0.276 3.843 4.120 -0.002 0.000 0.249 364 V C 2.073 178.202 176.094 0.058 0.000 1.055 364 V CA 2.005 64.302 62.300 -0.005 0.000 1.065 364 V CB -0.316 31.464 31.823 -0.071 0.000 0.681 364 V HN 0.484 nan 8.190 nan 0.000 0.462 365 D N -0.428 120.035 120.400 0.105 0.000 2.117 365 D HA -0.187 4.452 4.640 -0.002 0.000 0.198 365 D C 2.225 178.572 176.300 0.079 0.000 0.982 365 D CA 1.394 55.451 54.000 0.096 0.000 0.828 365 D CB -0.063 40.792 40.800 0.091 0.000 0.967 365 D HN 0.342 nan 8.370 nan 0.000 0.464 366 M N 0.206 119.848 119.600 0.069 0.000 2.086 366 M HA -0.130 4.349 4.480 -0.002 0.000 0.261 366 M C 2.438 178.793 176.300 0.092 0.000 1.067 366 M CA 1.545 56.882 55.300 0.061 0.000 1.116 366 M CB -0.339 32.291 32.600 0.050 0.000 1.348 366 M HN 0.128 nan 8.290 nan 0.000 0.407 367 A N 0.522 123.398 122.820 0.094 0.000 1.940 367 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 367 A C 2.391 180.151 177.584 0.293 0.000 1.176 367 A CA 1.995 54.139 52.037 0.179 0.000 0.631 367 A CB -0.958 18.099 19.000 0.097 0.000 0.814 367 A HN 0.519 nan 8.150 nan 0.000 0.446 368 A N -0.713 122.213 122.820 0.176 0.000 1.933 368 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 368 A C 2.119 179.777 177.584 0.125 0.000 1.175 368 A CA 1.715 53.838 52.037 0.142 0.000 0.628 368 A CB -0.527 18.529 19.000 0.094 0.000 0.814 368 A HN 0.683 nan 8.150 nan 0.000 0.444 369 Q N -0.608 119.261 119.800 0.114 0.000 2.083 369 Q HA -0.043 4.295 4.340 -0.002 0.000 0.198 369 Q C 2.027 178.089 176.000 0.105 0.000 0.969 369 Q CA 1.407 57.268 55.803 0.096 0.000 0.838 369 Q CB -0.288 28.492 28.738 0.070 0.000 0.900 369 Q HN 0.745 nan 8.270 nan 0.000 0.436 370 I N 0.809 121.467 120.570 0.148 0.000 2.179 370 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 370 I C 2.452 178.621 176.117 0.086 0.000 1.088 370 I CA 0.969 62.368 61.300 0.165 0.000 1.357 370 I CB -0.455 37.725 38.000 0.300 0.000 1.051 370 I HN 0.145 nan 8.210 nan 0.000 0.409 371 A N -0.140 122.742 122.820 0.103 0.000 1.978 371 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 371 A C 2.489 180.014 177.584 -0.098 0.000 1.170 371 A CA 2.293 54.239 52.037 -0.152 0.000 0.636 371 A CB -0.772 18.154 19.000 -0.124 0.000 0.810 371 A HN 0.428 nan 8.150 nan 0.000 0.448 372 S N -0.682 115.015 115.700 -0.005 0.000 2.355 372 S HA -0.017 4.452 4.470 -0.002 0.000 0.222 372 S C 2.072 176.617 174.600 -0.091 0.000 1.031 372 S CA 1.744 59.956 58.200 0.019 0.000 0.993 372 S CB -0.699 62.570 63.200 0.115 0.000 0.859 372 S HN 0.680 nan 8.310 nan 0.000 0.453 373 G N 1.426 110.182 108.800 -0.073 0.000 2.418 373 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.217 373 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.217 373 G C 1.447 176.232 174.900 -0.191 0.000 1.158 373 G CA 0.952 45.967 45.100 -0.141 0.000 0.771 373 G HN 0.429 nan 8.290 nan 0.000 0.545 374 M N 1.149 120.553 119.600 -0.327 0.000 2.296 374 M HA 0.142 4.621 4.480 -0.002 0.000 0.265 374 M C 2.881 178.879 176.300 -0.503 0.000 1.064 374 M CA 0.845 55.759 55.300 -0.642 0.000 1.109 374 M CB -1.029 30.614 32.600 -1.594 0.000 1.396 374 M HN 0.320 nan 8.290 nan 0.000 0.430 375 A N -1.055 121.608 122.820 -0.262 0.000 1.969 375 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 375 A C 2.104 179.658 177.584 -0.050 0.000 1.169 375 A CA 1.060 53.075 52.037 -0.038 0.000 0.635 375 A CB -0.950 18.069 19.000 0.031 0.000 0.810 375 A HN 0.511 nan 8.150 nan 0.000 0.445 376 Y N 0.392 120.536 120.300 -0.261 0.000 2.200 376 Y HA -0.122 4.427 4.550 -0.001 0.000 0.290 376 Y C 2.167 177.995 175.900 -0.119 0.000 1.137 376 Y CA 1.786 59.735 58.100 -0.253 0.000 1.163 376 Y CB -0.292 37.797 38.460 -0.618 0.000 0.988 376 Y HN 0.043 nan 8.280 nan 0.000 0.518 377 V N 0.863 120.681 119.914 -0.159 0.000 2.343 377 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 377 V C 2.367 178.424 176.094 -0.062 0.000 1.051 377 V CA 2.252 64.481 62.300 -0.118 0.000 1.036 377 V CB -0.659 31.180 31.823 0.026 0.000 0.654 377 V HN 0.489 nan 8.190 nan 0.000 0.451 378 E N 0.162 120.342 120.200 -0.033 0.000 2.058 378 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 378 E C 2.480 179.081 176.600 0.002 0.000 0.997 378 E CA 1.396 57.830 56.400 0.057 0.000 0.801 378 E CB -0.066 29.720 29.700 0.142 0.000 0.746 378 E HN 0.509 nan 8.360 nan 0.000 0.450 379 R N -0.462 119.999 120.500 -0.066 0.000 2.120 379 R HA -0.078 4.260 4.340 -0.002 0.000 0.234 379 R C 2.069 178.308 176.300 -0.102 0.000 1.123 379 R CA 1.134 57.189 56.100 -0.076 0.000 0.975 379 R CB -0.107 30.140 30.300 -0.088 0.000 0.866 379 R HN 0.301 nan 8.270 nan 0.000 0.446 380 M N 0.028 119.524 119.600 -0.174 0.000 2.618 380 M HA 0.013 4.492 4.480 -0.002 0.000 0.240 380 M C -0.068 176.285 176.300 0.088 0.000 1.123 380 M CA 0.651 55.916 55.300 -0.057 0.000 1.060 380 M CB -0.952 31.571 32.600 -0.128 0.000 1.535 380 M HN 0.210 nan 8.290 nan 0.000 0.507 381 N N -0.735 117.988 118.700 0.038 0.000 2.780 381 N HA -0.222 4.517 4.740 -0.002 0.000 0.248 381 N C -1.067 174.410 175.510 -0.054 0.000 1.102 381 N CA 0.247 53.293 53.050 -0.007 0.000 0.697 381 N CB -1.045 37.404 38.487 -0.063 0.000 1.028 381 N HN 0.297 nan 8.380 nan 0.000 0.554 382 Y N -0.802 119.490 120.300 -0.014 0.000 2.596 382 Y HA 0.742 5.291 4.550 -0.001 0.000 0.326 382 Y C 0.588 176.532 175.900 0.074 0.000 1.167 382 Y CA -0.680 57.431 58.100 0.019 0.000 1.246 382 Y CB 1.342 39.805 38.460 0.005 0.000 1.347 382 Y HN -0.210 nan 8.280 nan 0.000 0.515 383 V N 0.918 121.010 119.914 0.296 0.000 2.760 383 V HA 0.136 4.255 4.120 -0.002 0.000 0.309 383 V C 0.293 176.558 176.094 0.285 0.000 1.077 383 V CA -0.747 61.711 62.300 0.264 0.000 0.910 383 V CB 1.630 33.581 31.823 0.212 0.000 1.008 383 V HN 0.892 nan 8.190 nan 0.000 0.424 384 H N 3.665 122.858 119.070 0.206 0.000 2.355 384 H HA 0.122 4.677 4.556 -0.002 0.000 0.303 384 H C 1.511 176.917 175.328 0.130 0.000 1.061 384 H CA 1.807 57.946 56.048 0.152 0.000 1.368 384 H CB 0.451 30.260 29.762 0.079 0.000 1.412 384 H HN 0.723 nan 8.280 nan 0.000 0.523 385 R N -0.731 120.022 120.500 0.422 0.000 3.840 385 R HA -0.160 4.178 4.340 -0.002 0.000 0.464 385 R C -0.472 176.112 176.300 0.475 0.000 0.986 385 R CA 1.235 57.555 56.100 0.366 0.000 1.305 385 R CB -1.317 29.022 30.300 0.065 0.000 1.950 385 R HN 0.331 nan 8.270 nan 0.000 0.526 386 D N -0.101 120.668 120.400 0.614 0.000 3.118 386 D HA 0.111 4.750 4.640 -0.002 0.000 0.352 386 D C -1.096 175.234 176.300 0.050 0.000 1.498 386 D CA -0.406 53.820 54.000 0.377 0.000 0.759 386 D CB 0.284 41.275 40.800 0.318 0.000 1.251 386 D HN 0.030 nan 8.370 nan 0.000 0.504 387 L N 2.530 123.697 121.223 -0.093 0.000 2.410 387 L HA 0.435 4.774 4.340 -0.002 0.000 0.273 387 L C 0.082 176.932 176.870 -0.033 0.000 1.144 387 L CA 0.826 55.511 54.840 -0.257 0.000 0.863 387 L CB -0.083 41.944 42.059 -0.052 0.000 1.140 387 L HN 0.327 nan 8.230 nan 0.000 0.463 388 R N 3.234 123.663 120.500 -0.119 0.000 3.033 388 R HA 0.515 4.854 4.340 -0.002 0.000 0.284 388 R C 0.097 176.329 176.300 -0.114 0.000 0.997 388 R CA -0.336 55.692 56.100 -0.120 0.000 0.851 388 R CB -0.086 29.828 30.300 -0.643 0.000 1.297 388 R HN 0.388 nan 8.270 nan 0.000 0.518 389 A N 1.074 123.878 122.820 -0.027 0.000 1.927 389 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 389 A C 2.145 179.697 177.584 -0.054 0.000 1.185 389 A CA 2.519 54.552 52.037 -0.007 0.000 0.639 389 A CB -1.050 17.990 19.000 0.067 0.000 0.820 389 A HN 0.906 nan 8.150 nan 0.000 0.451 390 A N -0.837 121.912 122.820 -0.119 0.000 2.121 390 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 390 A C 1.447 178.970 177.584 -0.102 0.000 1.154 390 A CA 1.400 53.370 52.037 -0.111 0.000 0.679 390 A CB -0.328 18.574 19.000 -0.164 0.000 0.795 390 A HN 0.516 nan 8.150 nan 0.000 0.458 391 N N -0.296 118.334 118.700 -0.118 0.000 2.214 391 N HA 0.209 4.948 4.740 -0.002 0.000 0.214 391 N C -0.608 174.848 175.510 -0.089 0.000 1.132 391 N CA 0.104 53.093 53.050 -0.100 0.000 0.856 391 N CB 0.678 39.099 38.487 -0.110 0.000 1.020 391 N HN 0.239 nan 8.380 nan 0.000 0.509 392 I N 1.449 121.977 120.570 -0.070 0.000 2.441 392 I HA 0.370 4.538 4.170 -0.002 0.000 0.295 392 I C 0.181 176.264 176.117 -0.057 0.000 0.994 392 I CA -0.600 60.669 61.300 -0.052 0.000 1.144 392 I CB 1.709 39.692 38.000 -0.029 0.000 1.314 392 I HN -0.223 nan 8.210 nan 0.000 0.445 393 L N 5.679 126.863 121.223 -0.065 0.000 2.331 393 L HA 0.627 4.966 4.340 -0.002 0.000 0.275 393 L C -0.405 176.387 176.870 -0.131 0.000 1.022 393 L CA -0.915 53.867 54.840 -0.097 0.000 0.812 393 L CB 2.236 44.235 42.059 -0.101 0.000 1.257 393 L HN 0.215 nan 8.230 nan 0.000 0.435 394 V N 1.208 121.006 119.914 -0.193 0.000 2.581 394 V HA 0.788 4.907 4.120 -0.002 0.000 0.303 394 V C 0.431 176.369 176.094 -0.260 0.000 1.041 394 V CA -0.350 61.782 62.300 -0.281 0.000 0.907 394 V CB 1.589 33.091 31.823 -0.535 0.000 0.994 394 V HN 0.921 nan 8.190 nan 0.000 0.442 395 G N 1.891 110.559 108.800 -0.220 0.000 3.211 395 G HA2 0.604 4.563 3.960 -0.002 0.000 0.262 395 G HA3 0.604 4.563 3.960 -0.002 0.000 0.262 395 G C -0.892 173.930 174.900 -0.131 0.000 1.352 395 G CA -0.589 44.412 45.100 -0.165 0.000 1.004 395 G HN 0.582 nan 8.290 nan 0.000 0.559 396 E N -0.538 119.620 120.200 -0.069 0.000 2.418 396 E HA 0.174 4.523 4.350 -0.002 0.000 0.261 396 E C 0.677 177.256 176.600 -0.035 0.000 1.070 396 E CA 0.781 57.160 56.400 -0.034 0.000 0.931 396 E CB 0.370 30.070 29.700 -0.000 0.000 0.954 396 E HN 0.577 nan 8.360 nan 0.000 0.439 397 N N 2.503 121.194 118.700 -0.016 0.000 2.747 397 N HA -0.251 4.488 4.740 -0.002 0.000 0.249 397 N C -0.615 174.881 175.510 -0.024 0.000 1.107 397 N CA 1.009 54.055 53.050 -0.007 0.000 0.707 397 N CB -1.312 37.175 38.487 -0.001 0.000 1.054 397 N HN 0.620 nan 8.380 nan 0.000 0.555 398 L N -3.099 118.087 121.223 -0.062 0.000 3.839 398 L HA -0.289 4.050 4.340 -0.002 0.000 0.416 398 L C -0.183 176.629 176.870 -0.095 0.000 1.195 398 L CA 0.572 55.347 54.840 -0.107 0.000 0.946 398 L CB -2.091 39.951 42.059 -0.028 0.000 1.891 398 L HN 0.139 nan 8.230 nan 0.000 0.963 399 V N -0.411 119.450 119.914 -0.089 0.000 2.715 399 V HA 0.109 4.228 4.120 -0.002 0.000 0.299 399 V C 0.799 176.840 176.094 -0.089 0.000 1.054 399 V CA 0.021 62.284 62.300 -0.062 0.000 1.077 399 V CB 1.479 33.273 31.823 -0.048 0.000 0.972 399 V HN 0.398 nan 8.190 nan 0.000 0.484 400 C N 5.073 124.342 119.300 -0.051 0.000 2.507 400 C HA 0.688 5.147 4.460 -0.002 0.000 0.319 400 C C -0.050 174.931 174.990 -0.016 0.000 1.208 400 C CA -1.175 57.813 59.018 -0.051 0.000 1.619 400 C CB 1.240 28.964 27.740 -0.027 0.000 2.230 400 C HN 0.897 nan 8.230 nan 0.000 0.492 401 K N 1.665 122.053 120.400 -0.020 0.000 2.501 401 K HA 0.559 4.878 4.320 -0.002 0.000 0.252 401 K C -1.273 175.339 176.600 0.019 0.000 0.934 401 K CA -0.598 55.697 56.287 0.012 0.000 0.797 401 K CB 2.167 34.670 32.500 0.005 0.000 1.270 401 K HN 0.404 nan 8.250 nan 0.000 0.431 402 V N 2.168 122.115 119.914 0.056 0.000 2.637 402 V HA 0.387 4.506 4.120 -0.002 0.000 0.296 402 V C 0.259 176.400 176.094 0.077 0.000 1.046 402 V CA 0.184 62.509 62.300 0.041 0.000 1.066 402 V CB 0.922 32.796 31.823 0.084 0.000 0.968 402 V HN 0.971 nan 8.190 nan 0.000 0.483 403 A N 3.236 126.027 122.820 -0.049 0.000 2.504 403 A HA 0.705 5.024 4.320 -0.002 0.000 0.285 403 A C -0.184 177.225 177.584 -0.291 0.000 1.261 403 A CA -0.276 51.726 52.037 -0.058 0.000 0.741 403 A CB 1.044 20.037 19.000 -0.013 0.000 1.327 403 A HN 0.881 nan 8.150 nan 0.000 0.441 404 D N -1.351 118.948 120.400 -0.167 0.000 4.201 404 D HA -0.152 4.487 4.640 -0.002 0.000 0.238 404 D C -1.112 174.897 176.300 -0.486 0.000 1.070 404 D CA 0.742 54.641 54.000 -0.168 0.000 1.208 404 D CB -0.802 39.953 40.800 -0.075 0.000 0.825 404 D HN 0.453 nan 8.370 nan 0.000 0.404 405 F N 1.177 121.042 119.950 -0.142 0.000 2.850 405 F HA 0.343 4.869 4.527 -0.002 0.000 0.306 405 F C 2.144 177.834 175.800 -0.184 0.000 1.162 405 F CA 0.002 57.850 58.000 -0.254 0.000 1.327 405 F CB 0.842 39.705 39.000 -0.228 0.000 0.953 405 F HN 0.362 nan 8.300 nan 0.000 0.507 406 G N 0.081 108.861 108.800 -0.034 0.000 2.470 406 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.220 406 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.220 406 G C 1.317 176.182 174.900 -0.059 0.000 1.121 406 G CA 0.756 45.841 45.100 -0.025 0.000 0.766 406 G HN 0.438 nan 8.290 nan 0.000 0.553 407 L N -0.082 121.099 121.223 -0.070 0.000 2.858 407 L HA 0.416 4.754 4.340 -0.002 0.000 0.251 407 L C 1.416 178.264 176.870 -0.036 0.000 1.149 407 L CA -0.436 54.376 54.840 -0.048 0.000 0.955 407 L CB 0.393 42.459 42.059 0.012 0.000 1.289 407 L HN 0.151 nan 8.230 nan 0.000 0.542 408 A N 2.014 124.805 122.820 -0.048 0.000 2.462 408 A HA 0.516 4.834 4.320 -0.002 0.000 0.243 408 A C 0.284 177.938 177.584 0.117 0.000 1.076 408 A CA 0.233 52.299 52.037 0.049 0.000 0.773 408 A CB 0.157 19.270 19.000 0.189 0.000 1.010 408 A HN 0.520 nan 8.150 nan 0.000 0.493 409 R N 0.858 121.469 120.500 0.185 0.000 2.728 409 R HA 0.590 4.929 4.340 -0.002 0.000 0.274 409 R C -1.409 174.938 176.300 0.079 0.000 1.030 409 R CA -0.954 55.235 56.100 0.150 0.000 0.876 409 R CB 0.755 31.077 30.300 0.036 0.000 1.259 409 R HN 0.812 nan 8.270 nan 0.000 0.468 410 L N 0.550 121.647 121.223 -0.211 0.000 2.257 410 L HA 0.549 4.888 4.340 -0.002 0.000 0.290 410 L C 0.458 177.192 176.870 -0.227 0.000 1.044 410 L CA -1.137 53.383 54.840 -0.533 0.000 0.810 410 L CB 0.849 42.356 42.059 -0.920 0.000 1.193 410 L HN 0.653 nan 8.230 nan 0.000 0.425 411 I N 0.715 121.203 120.570 -0.137 0.000 3.085 411 I HA 0.244 4.413 4.170 -0.002 0.000 0.302 411 I C 0.383 176.460 176.117 -0.067 0.000 1.234 411 I CA 0.792 62.059 61.300 -0.055 0.000 1.396 411 I CB -0.703 37.286 38.000 -0.017 0.000 1.385 411 I HN 0.956 nan 8.210 nan 0.000 0.533 424 F N 2.625 122.658 119.950 0.139 0.000 2.628 424 F HA 0.231 4.757 4.527 -0.003 0.000 0.346 424 F C -0.883 175.011 175.800 0.156 0.000 1.188 424 F CA -1.135 56.963 58.000 0.164 0.000 1.376 424 F CB 0.263 39.422 39.000 0.264 0.000 1.104 424 F HN 0.419 nan 8.300 nan 0.000 0.616 425 P HA -0.013 nan 4.420 nan 0.000 0.254 425 P C 0.955 178.492 177.300 0.396 0.000 1.186 425 P CA 0.558 63.861 63.100 0.338 0.000 0.868 425 P CB -0.018 31.861 31.700 0.298 0.000 0.856 426 I N 2.581 123.307 120.570 0.259 0.000 2.315 426 I HA -0.283 3.886 4.170 -0.002 0.000 0.251 426 I C 2.075 178.263 176.117 0.118 0.000 1.125 426 I CA 1.642 63.025 61.300 0.138 0.000 1.392 426 I CB -0.535 37.483 38.000 0.031 0.000 1.065 426 I HN 0.319 nan 8.210 nan 0.000 0.424 427 K N -0.357 120.152 120.400 0.182 0.000 2.362 427 K HA -0.119 4.200 4.320 -0.002 0.000 0.200 427 K C 1.437 178.045 176.600 0.014 0.000 1.046 427 K CA 0.971 57.263 56.287 0.009 0.000 0.952 427 K CB 0.017 32.398 32.500 -0.197 0.000 0.753 427 K HN 0.473 nan 8.250 nan 0.000 0.466 428 W N 0.951 122.393 121.300 0.236 0.000 3.008 428 W HA 0.144 4.802 4.660 -0.003 0.000 0.355 428 W C -0.152 176.549 176.519 0.304 0.000 1.095 428 W CA -0.206 57.316 57.345 0.295 0.000 1.738 428 W CB 0.685 30.284 29.460 0.232 0.000 1.091 428 W HN -0.216 nan 8.180 nan 0.000 0.574 429 T N 1.639 116.393 114.554 0.332 0.000 2.767 429 T HA 0.493 4.842 4.350 -0.002 0.000 0.288 429 T C 0.370 174.817 174.700 -0.422 0.000 0.963 429 T CA -0.278 61.855 62.100 0.055 0.000 1.019 429 T CB 1.861 70.760 68.868 0.052 0.000 0.923 429 T HN -0.007 nan 8.240 nan 0.000 0.468 430 A N 6.434 128.840 122.820 -0.690 0.000 2.565 430 A HA 0.267 4.586 4.320 -0.002 0.000 0.237 430 A C -0.508 176.505 177.584 -0.951 0.000 1.053 430 A CA -0.987 50.239 52.037 -1.351 0.000 0.755 430 A CB -0.014 18.581 19.000 -0.675 0.000 0.980 430 A HN 0.571 nan 8.150 nan 0.000 0.506 431 P HA -0.274 nan 4.420 nan 0.000 0.216 431 P C 1.123 178.110 177.300 -0.522 0.000 1.157 431 P CA 1.850 64.575 63.100 -0.626 0.000 0.880 431 P CB -0.017 31.374 31.700 -0.515 0.000 0.791 432 E N 0.676 120.621 120.200 -0.426 0.000 2.333 432 E HA -0.132 4.217 4.350 -0.002 0.000 0.198 432 E C 1.794 178.160 176.600 -0.389 0.000 1.007 432 E CA 1.518 57.752 56.400 -0.275 0.000 0.845 432 E CB -0.912 28.725 29.700 -0.106 0.000 0.766 432 E HN 0.239 nan 8.360 nan 0.000 0.507 433 A N 1.417 123.884 122.820 -0.588 0.000 1.911 433 A HA 0.371 4.690 4.320 -0.002 0.000 0.212 433 A C 2.432 179.507 177.584 -0.848 0.000 1.189 433 A CA 1.222 52.684 52.037 -0.959 0.000 0.639 433 A CB -0.405 17.833 19.000 -1.270 0.000 0.839 433 A HN 0.368 nan 8.150 nan 0.000 0.449 434 A N -0.400 122.068 122.820 -0.587 0.000 1.968 434 A HA 0.147 4.466 4.320 -0.002 0.000 0.217 434 A C 2.113 179.504 177.584 -0.321 0.000 1.169 434 A CA 1.227 53.053 52.037 -0.352 0.000 0.638 434 A CB -0.395 18.443 19.000 -0.270 0.000 0.812 434 A HN 0.431 nan 8.150 nan 0.000 0.446 435 L N -2.513 118.409 121.223 -0.501 0.000 2.130 435 L HA -0.007 4.332 4.340 -0.002 0.000 0.200 435 L C 1.364 177.870 176.870 -0.606 0.000 1.075 435 L CA 0.871 55.304 54.840 -0.677 0.000 0.768 435 L CB -0.260 41.100 42.059 -1.165 0.000 0.933 435 L HN 0.476 nan 8.230 nan 0.000 0.451 436 Y N -0.228 119.992 120.300 -0.134 0.000 2.658 436 Y HA 0.391 4.941 4.550 -0.000 0.000 0.276 436 Y C 1.552 177.402 175.900 -0.083 0.000 1.167 436 Y CA -0.486 57.559 58.100 -0.091 0.000 1.230 436 Y CB -0.383 38.024 38.460 -0.089 0.000 1.144 436 Y HN 0.228 nan 8.280 nan 0.000 0.529 437 G N 1.253 110.025 108.800 -0.046 0.000 2.212 437 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.267 437 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.267 437 G C 0.635 175.549 174.900 0.024 0.000 1.002 437 G CA 0.070 45.198 45.100 0.047 0.000 0.729 437 G HN 0.455 nan 8.290 nan 0.000 0.517 438 R N -0.227 120.190 120.500 -0.139 0.000 3.710 438 R HA 0.339 4.678 4.340 -0.002 0.000 0.201 438 R C -0.331 175.856 176.300 -0.188 0.000 1.641 438 R CA -0.296 55.756 56.100 -0.081 0.000 1.390 438 R CB -0.250 30.026 30.300 -0.040 0.000 1.341 438 R HN 0.254 nan 8.270 nan 0.000 0.728 439 F N 0.979 120.894 119.950 -0.058 0.000 2.445 439 F HA 0.151 4.676 4.527 -0.003 0.000 0.359 439 F C 1.277 177.082 175.800 0.008 0.000 1.101 439 F CA 0.083 58.052 58.000 -0.051 0.000 1.177 439 F CB 1.056 40.009 39.000 -0.079 0.000 1.110 439 F HN 0.262 nan 8.300 nan 0.000 0.522 440 T N 0.045 114.701 114.554 0.170 0.000 2.778 440 T HA 0.335 4.683 4.350 -0.002 0.000 0.293 440 T C 0.495 175.308 174.700 0.188 0.000 1.144 440 T CA -0.732 61.456 62.100 0.147 0.000 1.010 440 T CB 1.143 70.064 68.868 0.087 0.000 1.325 440 T HN 0.335 nan 8.240 nan 0.000 0.515 441 I N 0.702 121.379 120.570 0.179 0.000 2.567 441 I HA 0.020 4.189 4.170 -0.002 0.000 0.257 441 I C 1.898 178.154 176.117 0.232 0.000 1.184 441 I CA 1.432 62.880 61.300 0.247 0.000 1.451 441 I CB -0.512 37.623 38.000 0.224 0.000 1.089 441 I HN 0.506 nan 8.210 nan 0.000 0.441 442 K N 0.226 120.711 120.400 0.142 0.000 2.217 442 K HA 0.044 4.363 4.320 -0.002 0.000 0.202 442 K C 2.199 178.897 176.600 0.163 0.000 1.051 442 K CA 1.297 57.645 56.287 0.101 0.000 0.952 442 K CB -0.523 32.016 32.500 0.065 0.000 0.736 442 K HN 0.534 nan 8.250 nan 0.000 0.453 443 S N 0.897 116.696 115.700 0.165 0.000 2.461 443 S HA -0.056 4.413 4.470 -0.002 0.000 0.228 443 S C 1.352 176.141 174.600 0.315 0.000 1.005 443 S CA 0.711 59.011 58.200 0.166 0.000 0.942 443 S CB -0.014 63.182 63.200 -0.007 0.000 0.776 443 S HN 0.106 nan 8.310 nan 0.000 0.514 444 D N 1.627 122.242 120.400 0.358 0.000 2.183 444 D HA 0.048 4.686 4.640 -0.002 0.000 0.203 444 D C 1.978 178.610 176.300 0.553 0.000 0.969 444 D CA 0.513 54.801 54.000 0.481 0.000 0.842 444 D CB -0.273 40.849 40.800 0.538 0.000 0.957 444 D HN 0.288 nan 8.370 nan 0.000 0.484 445 V N 0.885 120.972 119.914 0.289 0.000 2.427 445 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 445 V C 2.127 178.364 176.094 0.237 0.000 1.051 445 V CA 1.055 63.331 62.300 -0.040 0.000 1.048 445 V CB -0.344 31.299 31.823 -0.300 0.000 0.666 445 V HN 0.393 nan 8.190 nan 0.000 0.456 446 W N 1.183 122.592 121.300 0.182 0.000 2.355 446 W HA -0.201 4.459 4.660 0.000 0.000 0.309 446 W C 2.488 179.245 176.519 0.398 0.000 1.206 446 W CA 2.113 59.642 57.345 0.305 0.000 1.284 446 W CB -0.657 28.938 29.460 0.226 0.000 1.145 446 W HN 0.331 nan 8.180 nan 0.000 0.502 447 S N 0.891 117.016 115.700 0.707 0.000 2.370 447 S HA -0.246 4.223 4.470 -0.002 0.000 0.226 447 S C 1.600 176.504 174.600 0.507 0.000 1.033 447 S CA 1.674 60.251 58.200 0.627 0.000 1.011 447 S CB -1.160 62.365 63.200 0.542 0.000 0.852 447 S HN 0.302 nan 8.310 nan 0.000 0.457 448 F N 2.617 122.775 119.950 0.347 0.000 2.095 448 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 448 F C 2.349 178.247 175.800 0.163 0.000 1.104 448 F CA 1.287 59.450 58.000 0.272 0.000 1.232 448 F CB -1.063 38.127 39.000 0.317 0.000 0.987 448 F HN 0.229 nan 8.300 nan 0.000 0.475 449 G N 0.884 109.779 108.800 0.159 0.000 2.469 449 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.219 449 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.219 449 G C 1.655 176.685 174.900 0.218 0.000 1.150 449 G CA 1.169 46.219 45.100 -0.083 0.000 0.763 449 G HN 0.362 nan 8.290 nan 0.000 0.561 450 I N 0.621 121.435 120.570 0.408 0.000 2.315 450 I HA -0.037 4.132 4.170 -0.002 0.000 0.248 450 I C 2.678 178.865 176.117 0.118 0.000 1.117 450 I CA 0.614 62.036 61.300 0.203 0.000 1.404 450 I CB -1.117 36.892 38.000 0.013 0.000 1.071 450 I HN 0.172 nan 8.210 nan 0.000 0.419 451 L N 0.398 121.709 121.223 0.146 0.000 2.083 451 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 451 L C 2.562 179.373 176.870 -0.098 0.000 1.083 451 L CA 1.156 56.039 54.840 0.073 0.000 0.752 451 L CB -0.093 41.951 42.059 -0.024 0.000 0.899 451 L HN 0.170 nan 8.230 nan 0.000 0.433 452 L N -0.670 120.413 121.223 -0.233 0.000 2.131 452 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 452 L C 2.687 179.503 176.870 -0.089 0.000 1.092 452 L CA 1.830 56.527 54.840 -0.238 0.000 0.759 452 L CB -0.892 40.986 42.059 -0.301 0.000 0.903 452 L HN 0.493 nan 8.230 nan 0.000 0.435 453 T N -3.629 110.918 114.554 -0.013 0.000 2.857 453 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 453 T C 1.579 176.278 174.700 -0.002 0.000 1.048 453 T CA 0.953 63.057 62.100 0.006 0.000 1.139 453 T CB -0.233 68.642 68.868 0.013 0.000 0.874 453 T HN 0.366 nan 8.240 nan 0.000 0.455 454 E N 1.020 121.236 120.200 0.027 0.000 2.110 454 E HA -0.003 4.346 4.350 -0.002 0.000 0.193 454 E C 2.198 178.823 176.600 0.041 0.000 0.988 454 E CA 0.977 57.417 56.400 0.067 0.000 0.804 454 E CB -0.321 29.474 29.700 0.160 0.000 0.745 454 E HN 0.469 nan 8.360 nan 0.000 0.458 455 L N 0.632 121.862 121.223 0.012 0.000 2.109 455 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 455 L C 2.558 179.432 176.870 0.007 0.000 1.086 455 L CA 1.465 56.309 54.840 0.007 0.000 0.760 455 L CB -0.294 41.747 42.059 -0.029 0.000 0.910 455 L HN 0.270 nan 8.230 nan 0.000 0.437 456 T N -5.741 108.810 114.554 -0.006 0.000 3.129 456 T HA -0.014 4.335 4.350 -0.002 0.000 0.251 456 T C 1.285 175.988 174.700 0.005 0.000 1.117 456 T CA 0.764 62.864 62.100 0.000 0.000 1.034 456 T CB -0.239 68.624 68.868 -0.008 0.000 0.968 456 T HN 0.356 nan 8.240 nan 0.000 0.526 457 T N -1.213 113.343 114.554 0.004 0.000 3.084 457 T HA 0.319 4.668 4.350 -0.002 0.000 0.270 457 T C 0.266 174.968 174.700 0.003 0.000 1.008 457 T CA -0.673 61.426 62.100 -0.000 0.000 0.900 457 T CB -0.065 68.798 68.868 -0.008 0.000 1.084 457 T HN 0.122 nan 8.240 nan 0.000 0.538 458 K N 1.024 121.430 120.400 0.009 0.000 3.161 458 K HA -0.149 4.170 4.320 -0.002 0.000 0.270 458 K C 1.080 177.690 176.600 0.017 0.000 1.115 458 K CA 0.717 57.006 56.287 0.004 0.000 0.789 458 K CB -2.433 30.054 32.500 -0.022 0.000 1.256 458 K HN 1.252 nan 8.250 nan 0.000 0.492 459 G N -0.042 108.783 108.800 0.041 0.000 2.143 459 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.248 459 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.248 459 G C 0.056 174.999 174.900 0.073 0.000 0.991 459 G CA 0.326 45.467 45.100 0.068 0.000 0.689 459 G HN 0.235 nan 8.290 nan 0.000 0.522 460 R N -0.152 120.375 120.500 0.046 0.000 2.643 460 R HA 0.393 4.732 4.340 -0.002 0.000 0.270 460 R C 0.944 177.281 176.300 0.060 0.000 1.061 460 R CA -0.554 55.569 56.100 0.039 0.000 1.107 460 R CB 0.487 30.791 30.300 0.008 0.000 0.999 460 R HN 0.183 nan 8.270 nan 0.000 0.460 461 V N 6.063 126.021 119.914 0.073 0.000 2.655 461 V HA 0.051 4.170 4.120 -0.002 0.000 0.300 461 V C -1.410 174.654 176.094 -0.051 0.000 1.044 461 V CA -0.841 61.509 62.300 0.085 0.000 1.095 461 V CB 0.608 32.500 31.823 0.116 0.000 0.952 461 V HN 0.684 nan 8.190 nan 0.000 0.485 462 P HA 0.085 nan 4.420 nan 0.000 0.272 462 P C -0.689 176.498 177.300 -0.188 0.000 1.230 462 P CA -0.110 62.778 63.100 -0.353 0.000 0.788 462 P CB 0.122 31.445 31.700 -0.628 0.000 0.949 463 Y N -1.700 118.516 120.300 -0.140 0.000 3.078 463 Y HA -0.182 4.367 4.550 -0.001 0.000 0.202 463 Y C -0.710 175.145 175.900 -0.075 0.000 1.322 463 Y CA 0.258 58.306 58.100 -0.087 0.000 1.118 463 Y CB -2.866 35.523 38.460 -0.118 0.000 1.343 463 Y HN 0.456 nan 8.280 nan 0.000 0.499 464 P HA -0.294 nan 4.420 nan 0.000 0.222 464 P C 1.650 178.961 177.300 0.019 0.000 1.157 464 P CA 2.559 65.668 63.100 0.013 0.000 0.905 464 P CB -0.064 31.634 31.700 -0.004 0.000 0.792 465 G N -2.115 106.694 108.800 0.015 0.000 3.042 465 G HA2 0.243 4.202 3.960 -0.002 0.000 0.212 465 G HA3 0.243 4.202 3.960 -0.002 0.000 0.212 465 G C 0.659 175.551 174.900 -0.014 0.000 1.166 465 G CA -0.126 44.973 45.100 -0.002 0.000 0.767 465 G HN 0.234 nan 8.290 nan 0.000 0.546 466 M N 1.271 120.868 119.600 -0.006 0.000 2.363 466 M HA 0.459 4.938 4.480 -0.002 0.000 0.343 466 M C 0.126 176.406 176.300 -0.034 0.000 1.165 466 M CA -0.908 54.368 55.300 -0.040 0.000 1.046 466 M CB 2.383 34.935 32.600 -0.081 0.000 1.648 466 M HN -0.078 nan 8.290 nan 0.000 0.452 467 V N 0.092 119.976 119.914 -0.050 0.000 2.997 467 V HA 0.406 4.525 4.120 -0.002 0.000 0.311 467 V C 0.986 177.041 176.094 -0.066 0.000 1.066 467 V CA -0.804 61.474 62.300 -0.037 0.000 1.039 467 V CB 0.879 32.684 31.823 -0.029 0.000 1.081 467 V HN 0.901 nan 8.190 nan 0.000 0.467 468 N N 1.359 120.032 118.700 -0.045 0.000 2.027 468 N HA -0.271 4.468 4.740 -0.002 0.000 0.200 468 N C 1.798 177.252 175.510 -0.093 0.000 1.042 468 N CA 2.630 55.642 53.050 -0.062 0.000 0.871 468 N CB -0.559 37.918 38.487 -0.017 0.000 1.063 468 N HN 0.783 nan 8.380 nan 0.000 0.438 469 R N 1.183 121.642 120.500 -0.069 0.000 2.117 469 R HA -0.138 4.201 4.340 -0.002 0.000 0.243 469 R C 2.065 178.305 176.300 -0.099 0.000 1.143 469 R CA 1.555 57.611 56.100 -0.074 0.000 0.968 469 R CB -0.102 30.167 30.300 -0.053 0.000 0.863 469 R HN 0.395 nan 8.270 nan 0.000 0.444 470 E N -0.611 119.524 120.200 -0.108 0.000 2.106 470 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 470 E C 1.849 178.333 176.600 -0.194 0.000 0.984 470 E CA 1.221 57.541 56.400 -0.133 0.000 0.806 470 E CB 0.218 29.845 29.700 -0.122 0.000 0.750 470 E HN 0.183 nan 8.360 nan 0.000 0.458 471 V N 1.151 120.921 119.914 -0.241 0.000 2.295 471 V HA -0.265 3.853 4.120 -0.002 0.000 0.246 471 V C 2.390 178.294 176.094 -0.316 0.000 1.049 471 V CA 1.384 63.447 62.300 -0.395 0.000 1.024 471 V CB -0.474 31.044 31.823 -0.510 0.000 0.648 471 V HN 0.290 nan 8.190 nan 0.000 0.447 472 L N 0.192 121.278 121.223 -0.228 0.000 2.012 472 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 472 L C 2.252 179.038 176.870 -0.140 0.000 1.073 472 L CA 2.079 56.808 54.840 -0.184 0.000 0.748 472 L CB -0.901 41.065 42.059 -0.155 0.000 0.891 472 L HN 0.350 nan 8.230 nan 0.000 0.431 473 D N -1.125 119.202 120.400 -0.122 0.000 2.092 473 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 473 D C 2.124 178.383 176.300 -0.070 0.000 0.994 473 D CA 1.208 55.156 54.000 -0.087 0.000 0.828 473 D CB -0.071 40.679 40.800 -0.083 0.000 0.963 473 D HN 0.392 nan 8.370 nan 0.000 0.450 474 Q N 0.587 120.325 119.800 -0.104 0.000 2.014 474 Q HA -0.120 4.219 4.340 -0.002 0.000 0.207 474 Q C 2.639 178.685 176.000 0.075 0.000 0.993 474 Q CA 0.769 56.534 55.803 -0.063 0.000 0.850 474 Q CB -0.944 27.648 28.738 -0.244 0.000 0.916 474 Q HN 0.210 nan 8.270 nan 0.000 0.417 475 V N 1.857 121.797 119.914 0.043 0.000 2.324 475 V HA -0.237 3.882 4.120 -0.002 0.000 0.250 475 V C 2.373 178.520 176.094 0.087 0.000 1.060 475 V CA 1.866 64.235 62.300 0.116 0.000 1.042 475 V CB -0.504 31.348 31.823 0.048 0.000 0.650 475 V HN 0.311 nan 8.190 nan 0.000 0.450 476 E N -0.041 120.164 120.200 0.009 0.000 2.110 476 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 476 E C 2.242 178.864 176.600 0.038 0.000 0.988 476 E CA 0.886 57.287 56.400 0.002 0.000 0.804 476 E CB -0.293 29.385 29.700 -0.036 0.000 0.745 476 E HN 0.455 nan 8.360 nan 0.000 0.458 477 R N -0.505 120.023 120.500 0.046 0.000 2.346 477 R HA 0.017 4.356 4.340 -0.002 0.000 0.225 477 R C 0.677 177.031 176.300 0.090 0.000 0.987 477 R CA 0.638 56.772 56.100 0.057 0.000 1.106 477 R CB -0.181 30.145 30.300 0.043 0.000 1.090 477 R HN 0.290 nan 8.270 nan 0.000 0.502 478 G N -0.089 108.778 108.800 0.111 0.000 2.213 478 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.236 478 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.236 478 G C -0.043 174.939 174.900 0.136 0.000 0.991 478 G CA 0.136 45.305 45.100 0.116 0.000 0.629 478 G HN 0.473 nan 8.290 nan 0.000 0.517 479 Y N 2.747 123.082 120.300 0.059 0.000 2.578 479 Y HA 0.526 5.075 4.550 -0.002 0.000 0.339 479 Y C 0.651 176.605 175.900 0.090 0.000 1.231 479 Y CA 0.210 58.350 58.100 0.067 0.000 1.461 479 Y CB 0.491 38.980 38.460 0.048 0.000 1.323 479 Y HN 0.250 nan 8.280 nan 0.000 0.590 480 R N 5.732 125.720 120.500 -0.854 0.000 2.626 480 R HA 0.279 4.618 4.340 -0.002 0.000 0.274 480 R C -1.029 174.809 176.300 -0.769 0.000 1.031 480 R CA -1.041 54.743 56.100 -0.528 0.000 0.898 480 R CB 1.709 31.952 30.300 -0.095 0.000 1.222 480 R HN 0.863 nan 8.270 nan 0.000 0.455 481 M N 4.137 123.439 119.600 -0.497 0.000 2.249 481 M HA 0.123 4.602 4.480 -0.002 0.000 0.340 481 M C -1.622 174.667 176.300 -0.019 0.000 1.166 481 M CA -0.616 54.515 55.300 -0.281 0.000 1.115 481 M CB 0.368 32.742 32.600 -0.377 0.000 1.606 481 M HN 0.204 nan 8.290 nan 0.000 0.448 482 P HA 0.076 nan 4.420 nan 0.000 0.278 482 P C -0.805 176.265 177.300 -0.383 0.000 1.258 482 P CA -0.691 62.307 63.100 -0.170 0.000 0.811 482 P CB 0.687 32.320 31.700 -0.112 0.000 1.063 483 C N 4.262 123.058 119.300 -0.841 0.000 2.616 483 C HA 0.110 4.569 4.460 -0.002 0.000 0.402 483 C C -1.496 173.340 174.990 -0.256 0.000 1.436 483 C CA -1.126 57.456 59.018 -0.728 0.000 1.521 483 C CB -1.726 25.677 27.740 -0.563 0.000 2.413 483 C HN 0.419 nan 8.230 nan 0.000 0.617 484 P HA 0.178 nan 4.420 nan 0.000 0.268 484 P C -2.566 174.708 177.300 -0.043 0.000 1.208 484 P CA -0.966 62.094 63.100 -0.067 0.000 0.777 484 P CB -0.321 31.359 31.700 -0.032 0.000 0.875 485 P HA -0.046 nan 4.420 nan 0.000 0.260 485 P C 0.242 177.550 177.300 0.014 0.000 1.172 485 P CA 0.858 63.953 63.100 -0.009 0.000 0.760 485 P CB -0.183 31.513 31.700 -0.006 0.000 0.773 486 E N -1.405 118.811 120.200 0.027 0.000 3.916 486 E HA -0.254 4.095 4.350 -0.002 0.000 0.331 486 E C 0.022 176.676 176.600 0.089 0.000 0.729 486 E CA 0.345 56.782 56.400 0.061 0.000 1.222 486 E CB -1.656 28.085 29.700 0.068 0.000 1.633 486 E HN 0.519 nan 8.360 nan 0.000 0.437 487 C N 1.799 121.135 119.300 0.061 0.000 2.415 487 C HA 0.397 4.856 4.460 -0.002 0.000 0.369 487 C C -2.070 172.979 174.990 0.098 0.000 1.279 487 C CA -1.798 57.265 59.018 0.074 0.000 1.886 487 C CB -0.141 27.621 27.740 0.036 0.000 2.468 487 C HN 0.017 nan 8.230 nan 0.000 0.553 488 P HA 0.082 nan 4.420 nan 0.000 0.266 488 P C 0.682 178.072 177.300 0.151 0.000 1.195 488 P CA 0.367 63.568 63.100 0.169 0.000 0.768 488 P CB 0.501 32.351 31.700 0.249 0.000 0.838 489 E N 1.230 121.507 120.200 0.129 0.000 2.160 489 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 489 E C 1.846 178.535 176.600 0.148 0.000 0.991 489 E CA 1.743 58.225 56.400 0.137 0.000 0.810 489 E CB -0.530 29.232 29.700 0.102 0.000 0.742 489 E HN 0.566 nan 8.360 nan 0.000 0.466 490 S N 0.627 116.426 115.700 0.166 0.000 2.383 490 S HA -0.123 4.346 4.470 -0.002 0.000 0.229 490 S C 2.150 176.909 174.600 0.266 0.000 1.030 490 S CA 0.777 59.108 58.200 0.218 0.000 1.002 490 S CB -0.477 62.865 63.200 0.238 0.000 0.829 490 S HN 0.211 nan 8.310 nan 0.000 0.467 491 L N 0.645 122.011 121.223 0.239 0.000 2.109 491 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 491 L C 2.965 179.827 176.870 -0.013 0.000 1.086 491 L CA 1.757 56.657 54.840 0.101 0.000 0.760 491 L CB -0.575 41.479 42.059 -0.009 0.000 0.910 491 L HN 0.574 nan 8.230 nan 0.000 0.437 492 H N -0.265 118.767 119.070 -0.063 0.000 2.423 492 H HA -0.172 4.383 4.556 -0.002 0.000 0.297 492 H C 1.340 176.548 175.328 -0.200 0.000 1.075 492 H CA 1.419 57.386 56.048 -0.136 0.000 1.342 492 H CB 0.372 30.092 29.762 -0.070 0.000 1.395 492 H HN 0.390 nan 8.280 nan 0.000 0.530 493 D N 0.685 120.939 120.400 -0.243 0.000 2.224 493 D HA -0.114 4.525 4.640 -0.002 0.000 0.205 493 D C 2.316 178.387 176.300 -0.381 0.000 0.965 493 D CA 0.273 54.087 54.000 -0.310 0.000 0.852 493 D CB 0.028 40.754 40.800 -0.124 0.000 0.947 493 D HN 0.331 nan 8.370 nan 0.000 0.494 494 L N 0.545 121.558 121.223 -0.350 0.000 2.027 494 L HA -0.103 4.236 4.340 -0.002 0.000 0.206 494 L C 2.360 178.888 176.870 -0.570 0.000 1.074 494 L CA 1.354 55.923 54.840 -0.452 0.000 0.745 494 L CB -0.380 41.407 42.059 -0.453 0.000 0.898 494 L HN -0.092 nan 8.230 nan 0.000 0.433 495 M N -1.651 117.539 119.600 -0.683 0.000 2.082 495 M HA -0.330 4.149 4.480 -0.002 0.000 0.258 495 M C 2.390 177.733 176.300 -1.596 0.000 1.069 495 M CA 2.176 56.765 55.300 -1.185 0.000 1.102 495 M CB -0.830 31.039 32.600 -1.218 0.000 1.336 495 M HN 0.395 nan 8.290 nan 0.000 0.404 496 C N 0.086 118.711 119.300 -1.125 0.000 2.422 496 C HA -0.140 4.319 4.460 -0.002 0.000 0.279 496 C C 2.631 177.322 174.990 -0.498 0.000 1.305 496 C CA 0.799 59.383 59.018 -0.724 0.000 1.757 496 C CB -1.188 26.243 27.740 -0.515 0.000 1.962 496 C HN 0.567 nan 8.230 nan 0.000 0.499 497 Q N -0.915 118.599 119.800 -0.478 0.000 2.167 497 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 497 Q C 2.265 178.064 176.000 -0.335 0.000 0.970 497 Q CA 1.483 57.083 55.803 -0.339 0.000 0.855 497 Q CB -0.235 28.308 28.738 -0.324 0.000 0.911 497 Q HN 0.711 nan 8.270 nan 0.000 0.438 498 C N -0.555 118.443 119.300 -0.503 0.000 2.446 498 C HA -0.075 4.384 4.460 -0.002 0.000 0.279 498 C C 1.260 176.049 174.990 -0.335 0.000 1.366 498 C CA 0.008 58.764 59.018 -0.436 0.000 1.763 498 C CB -0.636 26.768 27.740 -0.559 0.000 1.929 498 C HN 0.632 nan 8.230 nan 0.000 0.509 499 W N 1.215 122.225 121.300 -0.484 0.000 3.194 499 W HA 0.344 5.003 4.660 -0.002 0.000 0.408 499 W C 0.633 177.012 176.519 -0.233 0.000 1.072 499 W CA -0.964 55.889 57.345 -0.820 0.000 1.953 499 W CB -1.142 27.675 29.460 -1.071 0.000 1.091 499 W HN 0.288 nan 8.180 nan 0.000 0.699 500 R N 1.529 122.088 120.500 0.099 0.000 2.522 500 R HA -0.025 4.314 4.340 -0.002 0.000 0.284 500 R C 1.759 178.218 176.300 0.266 0.000 1.032 500 R CA 0.178 56.357 56.100 0.131 0.000 1.049 500 R CB 0.845 31.165 30.300 0.033 0.000 0.956 500 R HN 0.011 nan 8.270 nan 0.000 0.422 501 K N 1.602 122.140 120.400 0.231 0.000 2.144 501 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 501 K C 0.214 176.899 176.600 0.141 0.000 1.047 501 K CA 1.726 58.137 56.287 0.206 0.000 0.927 501 K CB 0.067 32.644 32.500 0.127 0.000 0.716 501 K HN 0.460 nan 8.250 nan 0.000 0.454 502 D N -0.296 120.166 120.400 0.103 0.000 2.359 502 D HA 0.140 4.779 4.640 -0.002 0.000 0.230 502 D C -1.995 174.346 176.300 0.068 0.000 1.118 502 D CA -2.618 51.421 54.000 0.065 0.000 0.844 502 D CB 1.647 42.468 40.800 0.035 0.000 1.059 502 D HN -0.081 nan 8.370 nan 0.000 0.493 503 P HA -0.200 nan 4.420 nan 0.000 0.218 503 P C 1.004 178.322 177.300 0.030 0.000 1.152 503 P CA 1.052 64.191 63.100 0.064 0.000 0.857 503 P CB 0.395 32.119 31.700 0.040 0.000 0.787 504 E N 0.064 120.273 120.200 0.014 0.000 2.058 504 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 504 E C 1.605 178.189 176.600 -0.027 0.000 0.997 504 E CA 1.401 57.797 56.400 -0.006 0.000 0.801 504 E CB -0.771 28.925 29.700 -0.008 0.000 0.746 504 E HN 0.625 nan 8.360 nan 0.000 0.450 505 E N 0.639 120.822 120.200 -0.028 0.000 2.403 505 E HA 0.136 4.485 4.350 -0.002 0.000 0.188 505 E C 0.282 176.829 176.600 -0.088 0.000 1.056 505 E CA -0.207 56.157 56.400 -0.060 0.000 0.892 505 E CB 0.067 29.735 29.700 -0.054 0.000 1.049 505 E HN -0.092 nan 8.360 nan 0.000 0.465 506 R N 1.937 122.396 120.500 -0.069 0.000 2.410 506 R HA 0.278 4.617 4.340 -0.002 0.000 0.288 506 R C -2.334 173.870 176.300 -0.160 0.000 1.051 506 R CA -1.909 54.130 56.100 -0.102 0.000 1.021 506 R CB 0.547 30.827 30.300 -0.033 0.000 1.032 506 R HN 0.076 nan 8.270 nan 0.000 0.481 507 P HA 0.015 nan 4.420 nan 0.000 0.271 507 P C -0.622 176.550 177.300 -0.213 0.000 1.233 507 P CA -0.279 62.675 63.100 -0.243 0.000 0.789 507 P CB 0.549 32.120 31.700 -0.215 0.000 0.951 508 T N -2.280 112.199 114.554 -0.126 0.000 2.899 508 T HA 0.297 4.646 4.350 -0.002 0.000 0.284 508 T C 0.756 175.387 174.700 -0.114 0.000 1.004 508 T CA -0.235 61.808 62.100 -0.095 0.000 1.043 508 T CB 0.078 68.954 68.868 0.015 0.000 1.013 508 T HN 0.057 nan 8.240 nan 0.000 0.518 509 F N 0.106 120.032 119.950 -0.041 0.000 2.293 509 F HA 0.097 4.622 4.527 -0.002 0.000 0.300 509 F C 2.544 178.302 175.800 -0.070 0.000 1.086 509 F CA 1.082 59.006 58.000 -0.126 0.000 1.375 509 F CB -0.422 38.489 39.000 -0.147 0.000 1.045 509 F HN 0.834 nan 8.300 nan 0.000 0.516 510 E N -0.677 119.616 120.200 0.155 0.000 2.077 510 E HA -0.292 4.056 4.350 -0.002 0.000 0.193 510 E C 2.174 178.838 176.600 0.107 0.000 0.989 510 E CA 1.321 57.790 56.400 0.115 0.000 0.800 510 E CB -0.367 29.397 29.700 0.106 0.000 0.746 510 E HN 0.504 nan 8.360 nan 0.000 0.452 511 Y N 1.062 121.362 120.300 0.000 0.000 2.133 511 Y HA -0.149 4.400 4.550 -0.002 0.000 0.287 511 Y C 1.938 177.851 175.900 0.022 0.000 1.134 511 Y CA 1.620 59.720 58.100 -0.001 0.000 1.133 511 Y CB -0.302 38.123 38.460 -0.058 0.000 0.987 511 Y HN 0.007 nan 8.280 nan 0.000 0.502 512 L N 0.298 121.492 121.223 -0.049 0.000 2.043 512 L HA -0.306 4.033 4.340 -0.002 0.000 0.212 512 L C 2.726 179.577 176.870 -0.033 0.000 1.075 512 L CA 1.993 56.768 54.840 -0.108 0.000 0.752 512 L CB -0.775 41.173 42.059 -0.185 0.000 0.891 512 L HN 0.351 nan 8.230 nan 0.000 0.432 513 Q N -0.114 119.680 119.800 -0.011 0.000 2.030 513 Q HA -0.258 4.081 4.340 -0.002 0.000 0.204 513 Q C 2.319 178.326 176.000 0.012 0.000 0.986 513 Q CA 2.035 57.852 55.803 0.024 0.000 0.843 513 Q CB -0.115 28.648 28.738 0.041 0.000 0.904 513 Q HN 0.543 nan 8.270 nan 0.000 0.420 514 A N 0.133 122.938 122.820 -0.025 0.000 1.902 514 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 514 A C 1.845 179.389 177.584 -0.067 0.000 1.181 514 A CA 1.313 53.326 52.037 -0.039 0.000 0.623 514 A CB -0.956 18.019 19.000 -0.041 0.000 0.818 514 A HN 0.614 nan 8.150 nan 0.000 0.443 515 F N 0.537 120.297 119.950 -0.318 0.000 2.102 515 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 515 F C 1.860 177.593 175.800 -0.110 0.000 1.105 515 F CA 1.797 59.617 58.000 -0.299 0.000 1.239 515 F CB -0.198 38.474 39.000 -0.547 0.000 0.991 515 F HN 0.138 nan 8.300 nan 0.000 0.474 516 L N -0.007 121.272 121.223 0.094 0.000 2.072 516 L HA -0.142 4.196 4.340 -0.002 0.000 0.205 516 L C 2.371 179.221 176.870 -0.033 0.000 1.079 516 L CA 1.422 56.267 54.840 0.008 0.000 0.752 516 L CB -0.767 41.354 42.059 0.104 0.000 0.906 516 L HN 0.150 nan 8.230 nan 0.000 0.436 517 E N 0.099 120.298 120.200 -0.002 0.000 2.110 517 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 517 E C 0.959 177.556 176.600 -0.005 0.000 0.988 517 E CA 1.190 57.600 56.400 0.017 0.000 0.804 517 E CB -0.042 29.673 29.700 0.025 0.000 0.745 517 E HN 0.457 nan 8.360 nan 0.000 0.458 518 D N -0.649 119.708 120.400 -0.072 0.000 2.339 518 D HA -0.026 4.612 4.640 -0.002 0.000 0.217 518 D C 1.051 177.235 176.300 -0.195 0.000 1.050 518 D CA -0.040 53.899 54.000 -0.101 0.000 0.856 518 D CB -0.095 40.634 40.800 -0.117 0.000 0.922 518 D HN 0.124 nan 8.370 nan 0.000 0.518 519 Y N 0.808 120.844 120.300 -0.441 0.000 2.029 519 Y HA -0.346 4.203 4.550 -0.002 0.000 0.269 519 Y C 1.439 176.968 175.900 -0.618 0.000 1.201 519 Y CA 1.761 59.439 58.100 -0.704 0.000 1.115 519 Y CB -0.490 37.435 38.460 -0.892 0.000 0.945 519 Y HN -0.038 nan 8.280 nan 0.000 0.497 520 F N -1.204 118.654 119.950 -0.153 0.000 2.699 520 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 520 F C 2.143 177.853 175.800 -0.148 0.000 1.154 520 F CA 1.384 59.279 58.000 -0.175 0.000 1.457 520 F CB -0.502 38.479 39.000 -0.032 0.000 1.106 520 F HN 0.007 nan 8.300 nan 0.000 0.585 521 T N -2.416 112.106 114.554 -0.054 0.000 3.071 521 T HA -0.007 4.342 4.350 -0.002 0.000 0.239 521 T C 2.090 176.724 174.700 -0.111 0.000 0.997 521 T CA 0.911 62.985 62.100 -0.043 0.000 1.134 521 T CB -0.043 68.816 68.868 -0.015 0.000 0.928 521 T HN 0.018 nan 8.240 nan 0.000 0.453 522 S N 1.205 116.801 115.700 -0.174 0.000 2.425 522 S HA 0.003 4.472 4.470 -0.002 0.000 0.225 522 S C 2.051 176.508 174.600 -0.238 0.000 1.024 522 S CA 1.045 59.139 58.200 -0.177 0.000 0.951 522 S CB -0.142 62.959 63.200 -0.166 0.000 0.796 522 S HN 0.483 nan 8.310 nan 0.000 0.498 523 T N 0.660 114.959 114.554 -0.425 0.000 3.087 523 T HA 0.181 4.530 4.350 -0.002 0.000 0.237 523 T C 0.444 174.859 174.700 -0.475 0.000 0.990 523 T CA 0.320 62.137 62.100 -0.472 0.000 1.160 523 T CB 0.092 68.536 68.868 -0.707 0.000 0.923 523 T HN 0.050 nan 8.240 nan 0.000 0.442 524 E N 1.965 121.743 120.200 -0.704 0.000 3.312 524 E HA 0.210 4.559 4.350 -0.002 0.000 0.215 524 E C -1.916 174.630 176.600 -0.090 0.000 1.160 524 E CA -1.967 54.204 56.400 -0.382 0.000 1.267 524 E CB 0.924 30.340 29.700 -0.473 0.000 1.361 524 E HN 0.354 nan 8.360 nan 0.000 0.433 525 P HA -0.106 nan 4.420 nan 0.000 0.226 525 P C 0.860 178.199 177.300 0.064 0.000 1.153 525 P CA 0.793 63.904 63.100 0.017 0.000 0.777 525 P CB 0.667 32.355 31.700 -0.019 0.000 0.794 526 Q N -1.534 118.303 119.800 0.061 0.000 2.220 526 Q HA 0.115 4.454 4.340 -0.002 0.000 0.205 526 Q C -0.024 176.025 176.000 0.082 0.000 0.865 526 Q CA -0.767 55.068 55.803 0.052 0.000 0.960 526 Q CB -0.957 27.794 28.738 0.022 0.000 1.097 526 Q HN 0.208 nan 8.270 nan 0.000 0.493 527 Y N 1.192 121.534 120.300 0.070 0.000 2.810 527 Y HA 0.075 4.624 4.550 -0.002 0.000 0.332 527 Y C -0.388 175.553 175.900 0.068 0.000 1.243 527 Y CA 0.349 58.521 58.100 0.120 0.000 1.537 527 Y CB 0.362 38.999 38.460 0.295 0.000 1.265 527 Y HN -0.020 nan 8.280 nan 0.000 0.572 528 Q N 8.536 127.829 119.800 -0.845 0.000 2.321 528 Q HA 0.469 4.807 4.340 -0.002 0.000 0.270 528 Q C -2.629 172.796 176.000 -0.959 0.000 1.032 528 Q CA -2.505 52.852 55.803 -0.744 0.000 0.784 528 Q CB 1.604 30.160 28.738 -0.303 0.000 1.264 528 Q HN 0.522 nan 8.270 nan 0.000 0.448 529 P HA 0.123 nan 4.420 nan 0.000 0.267 529 P C -0.459 176.769 177.300 -0.120 0.000 1.200 529 P CA 0.170 63.103 63.100 -0.278 0.000 0.772 529 P CB 1.021 32.666 31.700 -0.093 0.000 0.855 530 G N 0.871 109.680 108.800 0.015 0.000 3.212 530 G HA2 0.241 4.200 3.960 -0.002 0.000 0.188 530 G HA3 0.241 4.200 3.960 -0.002 0.000 0.188 530 G C 0.423 175.345 174.900 0.037 0.000 1.254 530 G CA -0.103 45.011 45.100 0.023 0.000 0.957 530 G HN 0.426 nan 8.290 nan 0.000 0.596 531 E N -0.717 119.505 120.200 0.037 0.000 2.190 531 E HA 0.077 4.426 4.350 -0.002 0.000 0.191 531 E C 1.755 178.380 176.600 0.041 0.000 0.978 531 E CA 1.073 57.493 56.400 0.034 0.000 0.839 531 E CB 0.216 29.929 29.700 0.021 0.000 0.787 531 E HN 0.408 nan 8.360 nan 0.000 0.473 532 N N -1.254 117.475 118.700 0.047 0.000 2.445 532 N HA 0.184 4.923 4.740 -0.002 0.000 0.204 532 N C 0.071 175.622 175.510 0.068 0.000 1.098 532 N CA 0.170 53.245 53.050 0.042 0.000 0.859 532 N CB 1.422 39.924 38.487 0.024 0.000 1.249 532 N HN 0.076 nan 8.380 nan 0.000 0.462 533 L N 0.000 121.285 121.223 0.103 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 533 L CA 0.000 54.930 54.840 0.150 0.000 0.813 533 L CB 0.000 42.141 42.059 0.136 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502