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 2xid_1_B DATA FIRST_RESID 288 DATA SEQUENCE PQTTSVLIRK YAIGDYSKLL EGATLQLTGD NVNSFQARVF SSNDIGERIE DATA SEQUENCE LSDGTYTLTE LNSPAGYSIA EPITFKVEAG KVYTIXXGKQ IENPNKEIVE DATA SEQUENCE PYSVEAYNDF EEFSVLTTQN YAKFYYAKNK NGSSQVVYCF NADLKSPPDS DATA SEQUENCE EDGGKTMTPD FTTGEVKYTH IAGRDLFKYT VKPRDTDPDT FLKHIKKVIE DATA SEQUENCE KGYREKGQAI EYSGLTETQL RAATQLAIYY FTDSAELDKD KLKDYHGFGD DATA SEQUENCE MNDSTLAVAK ILVEYAQDSN PPQLTDLDFF IPNNNKYQSL IGTQWHPEDL DATA SEQUENCE VDIIRMEDKK EVIPVTHNLT LRKTVTGLAG DRTKDFHFEI ELKNNKQELL DATA SEQUENCE SQTVKTDKTN LEFKDGKATI NLKHGESLTL QGLPEGYSYL VKETDSEGYK DATA SEQUENCE VKVNSQEVAN ATVSKTGITS DETLAFENNK EP 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 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P C 0.000 177.318 177.300 0.031 0.000 1.155 288 P CA 0.000 63.117 63.100 0.028 0.000 0.800 288 P CB 0.000 31.719 31.700 0.031 0.000 0.726 289 Q N 2.152 121.970 119.800 0.031 0.000 2.247 289 Q HA 0.393 4.814 4.340 0.134 0.000 0.288 289 Q C -0.080 175.943 176.000 0.038 0.000 1.079 289 Q CA 0.789 56.611 55.803 0.032 0.000 0.932 289 Q CB 0.461 29.219 28.738 0.033 0.000 1.133 289 Q HN 0.601 nan 8.270 nan 0.000 0.377 290 T N 0.413 114.986 114.554 0.032 0.000 2.916 290 T HA 0.636 5.067 4.350 0.134 0.000 0.292 290 T C -0.526 174.185 174.700 0.019 0.000 1.055 290 T CA -0.800 61.319 62.100 0.032 0.000 1.009 290 T CB 2.111 70.998 68.868 0.032 0.000 1.118 290 T HN 0.377 nan 8.240 nan 0.000 0.497 291 T N 2.146 116.708 114.554 0.013 0.000 2.848 291 T HA 0.548 4.978 4.350 0.134 0.000 0.285 291 T C -0.244 174.442 174.700 -0.024 0.000 0.995 291 T CA -0.678 61.421 62.100 -0.001 0.000 0.970 291 T CB 1.489 70.363 68.868 0.010 0.000 0.976 291 T HN 0.725 nan 8.240 nan 0.000 0.441 292 S N 2.422 118.102 115.700 -0.034 0.000 2.505 292 S HA 0.492 5.043 4.470 0.134 0.000 0.276 292 S C 0.340 174.897 174.600 -0.073 0.000 1.274 292 S CA -0.798 57.371 58.200 -0.050 0.000 1.053 292 S CB 0.384 63.555 63.200 -0.048 0.000 0.919 292 S HN 0.689 nan 8.310 nan 0.000 0.490 293 V N 1.681 121.539 119.914 -0.093 0.000 2.914 293 V HA 0.773 4.973 4.120 0.134 0.000 0.314 293 V C -1.296 174.724 176.094 -0.124 0.000 1.084 293 V CA -1.157 61.065 62.300 -0.129 0.000 0.963 293 V CB 1.483 33.192 31.823 -0.190 0.000 1.025 293 V HN 0.537 nan 8.190 nan 0.000 0.432 294 L N 4.777 125.927 121.223 -0.120 0.000 2.325 294 L HA 0.576 4.997 4.340 0.134 0.000 0.281 294 L C -0.201 176.613 176.870 -0.093 0.000 1.004 294 L CA -0.447 54.331 54.840 -0.104 0.000 0.823 294 L CB 1.642 43.653 42.059 -0.080 0.000 1.236 294 L HN 0.521 nan 8.230 nan 0.000 0.415 295 I N 3.841 124.369 120.570 -0.070 0.000 2.396 295 I HA 0.308 4.558 4.170 0.134 0.000 0.289 295 I C 0.340 176.474 176.117 0.028 0.000 1.056 295 I CA -0.010 61.296 61.300 0.009 0.000 1.365 295 I CB 0.345 38.440 38.000 0.158 0.000 1.407 295 I HN 0.575 nan 8.210 nan 0.000 0.509 296 R N 4.178 124.688 120.500 0.016 0.000 2.621 296 R HA 0.462 4.883 4.340 0.134 0.000 0.292 296 R C -0.698 175.572 176.300 -0.049 0.000 0.969 296 R CA -1.063 54.995 56.100 -0.070 0.000 0.887 296 R CB 2.553 32.779 30.300 -0.125 0.000 1.180 296 R HN 0.307 nan 8.270 nan 0.000 0.450 297 K N 2.749 123.066 120.400 -0.139 0.000 2.339 297 K HA 0.300 4.701 4.320 0.134 0.000 0.264 297 K C -1.643 174.868 176.600 -0.148 0.000 0.986 297 K CA -0.235 56.013 56.287 -0.064 0.000 0.866 297 K CB 0.579 33.043 32.500 -0.059 0.000 1.103 297 K HN 0.374 nan 8.250 nan 0.000 0.441 298 Y N 1.244 121.589 120.300 0.076 0.000 2.567 298 Y HA 0.638 5.267 4.550 0.132 0.000 0.333 298 Y C 0.161 176.077 175.900 0.027 0.000 1.106 298 Y CA -1.157 57.020 58.100 0.128 0.000 1.157 298 Y CB 2.101 40.751 38.460 0.315 0.000 1.277 298 Y HN 0.626 nan 8.280 nan 0.000 0.490 299 A N 2.591 125.506 122.820 0.158 0.000 2.260 299 A HA 0.453 4.853 4.320 0.134 0.000 0.308 299 A C -0.357 177.196 177.584 -0.050 0.000 1.254 299 A CA -0.604 51.448 52.037 0.025 0.000 0.874 299 A CB -0.289 18.736 19.000 0.041 0.000 1.153 299 A HN 0.752 nan 8.150 nan 0.000 0.527 300 I N 2.391 122.974 120.570 0.022 0.000 2.821 300 I HA 0.083 4.333 4.170 0.134 0.000 0.294 300 I C 1.509 177.500 176.117 -0.210 0.000 1.210 300 I CA 1.974 63.242 61.300 -0.054 0.000 1.430 300 I CB 0.306 38.336 38.000 0.050 0.000 1.356 300 I HN 1.083 nan 8.210 nan 0.000 0.563 301 G N 4.684 113.203 108.800 -0.470 0.000 2.175 301 G HA2 -0.230 3.810 3.960 0.134 0.000 0.244 301 G HA3 -0.230 3.810 3.960 0.134 0.000 0.244 301 G C -0.037 174.673 174.900 -0.316 0.000 0.982 301 G CA 0.171 45.091 45.100 -0.299 0.000 0.641 301 G HN 0.746 nan 8.290 nan 0.000 0.527 302 D N -0.862 119.236 120.400 -0.504 0.000 2.365 302 D HA 0.416 5.137 4.640 0.134 0.000 0.235 302 D C -0.330 175.850 176.300 -0.200 0.000 1.368 302 D CA -0.669 53.204 54.000 -0.212 0.000 1.001 302 D CB 0.287 41.056 40.800 -0.052 0.000 1.364 302 D HN 0.087 nan 8.370 nan 0.000 0.577 303 Y N 1.336 121.782 120.300 0.243 0.000 2.658 303 Y HA 0.107 4.736 4.550 0.132 0.000 0.276 303 Y C 2.178 178.303 175.900 0.375 0.000 1.167 303 Y CA -0.142 58.166 58.100 0.346 0.000 1.230 303 Y CB 0.492 39.153 38.460 0.335 0.000 1.144 303 Y HN 0.312 nan 8.280 nan 0.000 0.529 304 S N -0.174 115.696 115.700 0.283 0.000 2.527 304 S HA 0.053 4.604 4.470 0.134 0.000 0.222 304 S C 0.468 174.940 174.600 -0.212 0.000 0.985 304 S CA -0.053 58.170 58.200 0.039 0.000 0.921 304 S CB -0.307 62.875 63.200 -0.030 0.000 0.772 304 S HN 0.477 nan 8.310 nan 0.000 0.529 305 K N -0.263 120.178 120.400 0.069 0.000 2.556 305 K HA 0.610 5.010 4.320 0.134 0.000 0.274 305 K C -1.552 175.162 176.600 0.190 0.000 0.966 305 K CA -1.155 55.177 56.287 0.075 0.000 0.865 305 K CB 0.647 33.123 32.500 -0.040 0.000 1.444 305 K HN -0.101 nan 8.250 nan 0.000 0.433 306 L N 1.473 122.760 121.223 0.107 0.000 2.461 306 L HA 0.191 4.611 4.340 0.134 0.000 0.272 306 L C -0.266 176.567 176.870 -0.062 0.000 1.197 306 L CA -0.190 54.581 54.840 -0.115 0.000 0.836 306 L CB 0.241 42.191 42.059 -0.181 0.000 1.105 306 L HN 0.614 nan 8.230 nan 0.000 0.477 307 L N 3.664 124.824 121.223 -0.106 0.000 2.268 307 L HA 0.282 4.702 4.340 0.134 0.000 0.289 307 L C 0.246 177.050 176.870 -0.110 0.000 1.064 307 L CA 0.287 55.050 54.840 -0.128 0.000 0.824 307 L CB -0.093 41.813 42.059 -0.256 0.000 1.202 307 L HN 0.586 nan 8.230 nan 0.000 0.433 308 E N 3.394 123.554 120.200 -0.066 0.000 2.349 308 E HA 0.494 4.924 4.350 0.134 0.000 0.262 308 E C 0.786 177.361 176.600 -0.041 0.000 1.088 308 E CA 0.144 56.521 56.400 -0.038 0.000 0.899 308 E CB 0.700 30.391 29.700 -0.014 0.000 1.044 308 E HN 0.851 nan 8.360 nan 0.000 0.420 309 G N 0.444 109.230 108.800 -0.024 0.000 2.157 309 G HA2 -0.265 3.776 3.960 0.134 0.000 0.248 309 G HA3 -0.265 3.776 3.960 0.134 0.000 0.248 309 G C 0.176 175.055 174.900 -0.034 0.000 0.979 309 G CA -0.002 45.087 45.100 -0.019 0.000 0.650 309 G HN 0.719 nan 8.290 nan 0.000 0.529 310 A N 0.463 123.247 122.820 -0.059 0.000 2.328 310 A HA 0.697 5.098 4.320 0.134 0.000 0.284 310 A C 0.621 178.146 177.584 -0.099 0.000 1.160 310 A CA 0.711 52.703 52.037 -0.074 0.000 0.818 310 A CB 0.501 19.445 19.000 -0.093 0.000 1.087 310 A HN 0.683 nan 8.150 nan 0.000 0.504 311 T N 4.049 118.545 114.554 -0.097 0.000 2.737 311 T HA 0.458 4.888 4.350 0.134 0.000 0.296 311 T C -0.101 174.468 174.700 -0.217 0.000 0.922 311 T CA 0.390 62.404 62.100 -0.144 0.000 1.079 311 T CB -0.424 68.391 68.868 -0.089 0.000 0.892 311 T HN 0.428 nan 8.240 nan 0.000 0.514 312 L N 3.273 124.236 121.223 -0.434 0.000 2.342 312 L HA 0.601 5.022 4.340 0.134 0.000 0.271 312 L C 0.058 176.567 176.870 -0.602 0.000 1.008 312 L CA -0.903 53.613 54.840 -0.540 0.000 0.818 312 L CB 2.008 43.601 42.059 -0.777 0.000 1.296 312 L HN 0.475 nan 8.230 nan 0.000 0.427 313 Q N 2.490 122.137 119.800 -0.256 0.000 2.337 313 Q HA 0.520 4.941 4.340 0.134 0.000 0.270 313 Q C -1.902 174.177 176.000 0.131 0.000 1.043 313 Q CA -0.822 54.955 55.803 -0.045 0.000 0.794 313 Q CB 2.673 31.411 28.738 0.000 0.000 1.281 313 Q HN 0.502 nan 8.270 nan 0.000 0.446 314 L N 3.010 124.416 121.223 0.305 0.000 2.305 314 L HA 0.560 4.980 4.340 0.134 0.000 0.284 314 L C -0.957 176.166 176.870 0.421 0.000 1.013 314 L CA 0.185 55.270 54.840 0.407 0.000 0.819 314 L CB 2.096 44.483 42.059 0.546 0.000 1.227 314 L HN 0.614 nan 8.230 nan 0.000 0.417 315 T N 3.243 118.016 114.554 0.365 0.000 2.888 315 T HA 0.731 5.161 4.350 0.134 0.000 0.284 315 T C 0.146 175.053 174.700 0.345 0.000 1.017 315 T CA -0.199 62.106 62.100 0.342 0.000 1.022 315 T CB 1.435 70.404 68.868 0.168 0.000 1.013 315 T HN 0.756 nan 8.240 nan 0.000 0.465 316 G N 1.666 110.700 108.800 0.389 0.000 4.831 316 G HA2 0.274 4.314 3.960 0.134 0.000 0.231 316 G HA3 0.274 4.314 3.960 0.134 0.000 0.231 316 G C 0.032 174.913 174.900 -0.032 0.000 1.006 316 G CA -0.680 44.339 45.100 -0.134 0.000 0.792 316 G HN 0.692 nan 8.290 nan 0.000 0.546 317 D N -0.018 120.382 120.400 -0.001 0.000 2.378 317 D HA -0.065 4.656 4.640 0.134 0.000 0.222 317 D C 1.701 177.990 176.300 -0.019 0.000 0.980 317 D CA 0.523 54.539 54.000 0.028 0.000 0.907 317 D CB 0.418 41.230 40.800 0.019 0.000 0.899 317 D HN 0.220 nan 8.370 nan 0.000 0.527 318 N N -0.493 118.151 118.700 -0.093 0.000 2.254 318 N HA 0.051 4.871 4.740 0.134 0.000 0.190 318 N C -0.667 174.781 175.510 -0.104 0.000 1.107 318 N CA 0.046 53.038 53.050 -0.096 0.000 0.869 318 N CB 0.810 39.224 38.487 -0.122 0.000 0.983 318 N HN -0.029 nan 8.380 nan 0.000 0.487 319 V N 2.103 121.935 119.914 -0.138 0.000 2.432 319 V HA 0.169 4.370 4.120 0.134 0.000 0.271 319 V C 0.155 176.277 176.094 0.047 0.000 1.046 319 V CA -1.069 61.166 62.300 -0.108 0.000 0.945 319 V CB 0.431 32.093 31.823 -0.269 0.000 0.992 319 V HN 0.158 nan 8.190 nan 0.000 0.471 320 N N 3.902 122.625 118.700 0.038 0.000 2.294 320 N HA -0.048 4.773 4.740 0.134 0.000 0.263 320 N C 1.154 176.729 175.510 0.109 0.000 1.281 320 N CA 1.271 54.357 53.050 0.060 0.000 0.846 320 N CB 0.290 38.803 38.487 0.043 0.000 1.061 320 N HN 1.136 nan 8.380 nan 0.000 0.478 321 S N 0.741 116.499 115.700 0.097 0.000 3.146 321 S HA -0.291 4.260 4.470 0.134 0.000 0.285 321 S C 0.171 174.854 174.600 0.137 0.000 1.293 321 S CA 0.663 58.918 58.200 0.092 0.000 1.137 321 S CB -2.358 60.885 63.200 0.072 0.000 1.357 321 S HN 0.505 nan 8.310 nan 0.000 0.678 322 F N 3.038 123.012 119.950 0.042 0.000 2.412 322 F HA 0.608 5.215 4.527 0.134 0.000 0.348 322 F C 0.428 176.266 175.800 0.063 0.000 1.102 322 F CA -0.458 57.587 58.000 0.074 0.000 1.196 322 F CB 0.771 39.844 39.000 0.121 0.000 1.144 322 F HN 0.227 nan 8.300 nan 0.000 0.541 323 Q N 5.376 124.711 119.800 -0.776 0.000 2.307 323 Q HA 0.450 4.871 4.340 0.134 0.000 0.262 323 Q C -0.327 175.185 176.000 -0.813 0.000 0.961 323 Q CA -0.753 54.722 55.803 -0.547 0.000 0.882 323 Q CB 1.721 30.277 28.738 -0.303 0.000 1.264 323 Q HN 0.863 nan 8.270 nan 0.000 0.446 324 A N 4.044 126.651 122.820 -0.355 0.000 2.498 324 A HA 0.399 4.799 4.320 0.134 0.000 0.239 324 A C 0.295 177.824 177.584 -0.092 0.000 1.068 324 A CA -0.020 51.946 52.037 -0.118 0.000 0.766 324 A CB 0.275 19.309 19.000 0.057 0.000 1.003 324 A HN 0.712 nan 8.150 nan 0.000 0.497 325 R N 1.015 121.533 120.500 0.030 0.000 2.774 325 R HA 0.678 5.098 4.340 0.134 0.000 0.272 325 R C -2.081 174.334 176.300 0.192 0.000 1.000 325 R CA -0.623 55.523 56.100 0.077 0.000 0.906 325 R CB 0.454 30.785 30.300 0.052 0.000 1.227 325 R HN 0.396 nan 8.270 nan 0.000 0.468 326 V N 2.603 122.612 119.914 0.157 0.000 2.581 326 V HA 0.715 4.916 4.120 0.134 0.000 0.303 326 V C -0.567 175.668 176.094 0.233 0.000 1.041 326 V CA -0.454 61.916 62.300 0.117 0.000 0.907 326 V CB 1.125 32.962 31.823 0.023 0.000 0.994 326 V HN 0.755 nan 8.190 nan 0.000 0.442 327 F N 0.822 120.786 119.950 0.024 0.000 2.711 327 F HA 0.832 5.439 4.527 0.133 0.000 0.313 327 F C -0.387 175.420 175.800 0.012 0.000 1.141 327 F CA -1.064 56.945 58.000 0.016 0.000 0.941 327 F CB 1.592 40.602 39.000 0.017 0.000 1.349 327 F HN 0.421 nan 8.300 nan 0.000 0.464 328 S N 0.732 116.533 115.700 0.168 0.000 2.472 328 S HA 0.621 5.171 4.470 0.134 0.000 0.303 328 S C -0.503 174.186 174.600 0.148 0.000 1.099 328 S CA -0.156 58.073 58.200 0.048 0.000 1.077 328 S CB 1.076 64.296 63.200 0.033 0.000 1.031 328 S HN 1.329 nan 8.310 nan 0.000 0.487 329 S N 3.082 118.820 115.700 0.063 0.000 2.552 329 S HA 0.228 4.778 4.470 0.134 0.000 0.289 329 S C 0.120 174.754 174.600 0.056 0.000 1.304 329 S CA -0.491 57.761 58.200 0.087 0.000 1.063 329 S CB -0.445 62.757 63.200 0.004 0.000 0.848 329 S HN 0.986 nan 8.310 nan 0.000 0.499 330 N N 0.472 119.203 118.700 0.052 0.000 2.890 330 N HA 0.303 5.124 4.740 0.134 0.000 0.317 330 N C 0.058 175.568 175.510 -0.001 0.000 1.355 330 N CA -0.628 52.436 53.050 0.024 0.000 0.803 330 N CB 0.111 38.616 38.487 0.031 0.000 1.465 330 N HN 0.572 nan 8.380 nan 0.000 0.591 331 D N -0.946 119.458 120.400 0.007 0.000 2.348 331 D HA -0.088 4.632 4.640 0.134 0.000 0.216 331 D C 1.368 177.682 176.300 0.024 0.000 0.970 331 D CA 0.873 54.885 54.000 0.020 0.000 0.889 331 D CB -0.191 40.629 40.800 0.034 0.000 0.912 331 D HN 0.725 nan 8.370 nan 0.000 0.524 332 I N -4.895 115.674 120.570 -0.002 0.000 4.526 332 I HA 0.476 4.727 4.170 0.134 0.000 0.330 332 I C 0.670 176.761 176.117 -0.044 0.000 1.323 332 I CA 0.151 61.441 61.300 -0.016 0.000 1.218 332 I CB 0.925 38.920 38.000 -0.008 0.000 1.233 332 I HN 0.058 nan 8.210 nan 0.000 0.430 333 G N 2.433 111.207 108.800 -0.043 0.000 2.587 333 G HA2 -0.121 3.919 3.960 0.134 0.000 0.686 333 G HA3 -0.121 3.919 3.960 0.134 0.000 0.686 333 G C -1.246 173.618 174.900 -0.060 0.000 1.236 333 G CA -0.527 44.544 45.100 -0.049 0.000 0.820 333 G HN 0.441 nan 8.290 nan 0.000 0.645 334 E N -0.388 119.756 120.200 -0.093 0.000 2.146 334 E HA 0.643 5.074 4.350 0.134 0.000 0.282 334 E C 0.335 176.808 176.600 -0.212 0.000 0.989 334 E CA -0.871 55.398 56.400 -0.218 0.000 0.799 334 E CB 0.823 30.209 29.700 -0.524 0.000 1.088 334 E HN 0.660 nan 8.360 nan 0.000 0.397 335 R N 4.928 125.328 120.500 -0.167 0.000 2.221 335 R HA 0.450 4.871 4.340 0.134 0.000 0.327 335 R C -1.132 175.093 176.300 -0.126 0.000 1.033 335 R CA -0.248 55.778 56.100 -0.123 0.000 0.887 335 R CB 0.016 30.265 30.300 -0.085 0.000 1.057 335 R HN 0.611 nan 8.270 nan 0.000 0.455 336 I N 3.141 123.645 120.570 -0.111 0.000 2.582 336 I HA 0.338 4.588 4.170 0.134 0.000 0.292 336 I C -0.350 175.735 176.117 -0.053 0.000 1.066 336 I CA -1.099 60.154 61.300 -0.077 0.000 1.053 336 I CB 2.406 40.361 38.000 -0.074 0.000 1.241 336 I HN 0.372 nan 8.210 nan 0.000 0.421 337 E N 6.930 127.118 120.200 -0.020 0.000 2.081 337 E HA 0.494 4.924 4.350 0.134 0.000 0.281 337 E C -0.931 175.677 176.600 0.013 0.000 0.986 337 E CA -0.363 56.032 56.400 -0.008 0.000 0.796 337 E CB 1.767 31.471 29.700 0.005 0.000 1.085 337 E HN 0.454 nan 8.360 nan 0.000 0.398 338 L N 1.755 122.964 121.223 -0.024 0.000 2.322 338 L HA 0.328 4.748 4.340 0.134 0.000 0.281 338 L C 0.573 177.468 176.870 0.042 0.000 1.014 338 L CA -0.737 54.077 54.840 -0.044 0.000 0.815 338 L CB 1.680 43.559 42.059 -0.299 0.000 1.247 338 L HN 0.269 nan 8.230 nan 0.000 0.421 339 S N 0.650 116.416 115.700 0.109 0.000 2.589 339 S HA 0.064 4.615 4.470 0.134 0.000 0.265 339 S C -0.391 174.296 174.600 0.143 0.000 1.342 339 S CA -0.701 57.567 58.200 0.113 0.000 1.005 339 S CB 0.366 63.634 63.200 0.112 0.000 0.909 339 S HN 0.484 nan 8.310 nan 0.000 0.555 340 D N 0.982 121.441 120.400 0.100 0.000 2.488 340 D HA 0.493 5.214 4.640 0.134 0.000 0.238 340 D C 0.620 176.948 176.300 0.047 0.000 1.138 340 D CA 1.084 55.142 54.000 0.096 0.000 0.873 340 D CB 0.427 41.264 40.800 0.062 0.000 1.183 340 D HN 0.730 nan 8.370 nan 0.000 0.458 341 G N 0.501 109.322 108.800 0.036 0.000 2.343 341 G HA2 0.258 4.298 3.960 0.134 0.000 0.289 341 G HA3 0.258 4.298 3.960 0.134 0.000 0.289 341 G C -1.212 173.553 174.900 -0.225 0.000 1.295 341 G CA -0.797 44.199 45.100 -0.173 0.000 0.869 341 G HN 0.365 nan 8.290 nan 0.000 0.522 342 T N 0.764 115.065 114.554 -0.421 0.000 2.794 342 T HA 0.683 5.113 4.350 0.134 0.000 0.280 342 T C -1.264 173.029 174.700 -0.678 0.000 0.987 342 T CA 0.132 62.004 62.100 -0.380 0.000 0.993 342 T CB 0.800 69.527 68.868 -0.235 0.000 0.939 342 T HN 0.384 nan 8.240 nan 0.000 0.449 343 Y N 0.638 120.555 120.300 -0.639 0.000 2.536 343 Y HA 0.558 5.189 4.550 0.135 0.000 0.347 343 Y C 0.601 176.205 175.900 -0.493 0.000 1.000 343 Y CA -0.970 56.730 58.100 -0.667 0.000 1.051 343 Y CB 2.181 40.034 38.460 -1.013 0.000 1.259 343 Y HN 0.450 nan 8.280 nan 0.000 0.468 344 T N 3.569 118.105 114.554 -0.030 0.000 2.812 344 T HA 0.426 4.856 4.350 0.134 0.000 0.282 344 T C -1.542 173.269 174.700 0.186 0.000 0.990 344 T CA -0.520 61.625 62.100 0.075 0.000 0.960 344 T CB 1.003 69.903 68.868 0.053 0.000 0.948 344 T HN 0.363 nan 8.240 nan 0.000 0.438 345 L N 4.309 125.675 121.223 0.239 0.000 2.265 345 L HA 0.626 5.047 4.340 0.134 0.000 0.289 345 L C -0.242 176.710 176.870 0.136 0.000 1.033 345 L CA 0.187 55.166 54.840 0.231 0.000 0.814 345 L CB 0.764 42.997 42.059 0.289 0.000 1.203 345 L HN 0.644 nan 8.230 nan 0.000 0.423 346 T N 3.304 117.910 114.554 0.087 0.000 2.912 346 T HA 0.401 4.831 4.350 0.134 0.000 0.288 346 T C -0.688 174.014 174.700 0.002 0.000 1.030 346 T CA -0.572 61.557 62.100 0.048 0.000 1.020 346 T CB 1.633 70.527 68.868 0.043 0.000 1.056 346 T HN 0.588 nan 8.240 nan 0.000 0.480 347 E N 2.053 122.255 120.200 0.003 0.000 2.073 347 E HA 0.321 4.752 4.350 0.134 0.000 0.269 347 E C 0.466 177.056 176.600 -0.016 0.000 0.917 347 E CA -0.359 56.028 56.400 -0.022 0.000 0.757 347 E CB 0.257 29.954 29.700 -0.004 0.000 1.111 347 E HN 0.557 nan 8.360 nan 0.000 0.410 348 L N 3.379 124.580 121.223 -0.036 0.000 2.072 348 L HA 0.014 4.435 4.340 0.134 0.000 0.205 348 L C 0.216 177.080 176.870 -0.010 0.000 1.079 348 L CA 0.621 55.450 54.840 -0.020 0.000 0.752 348 L CB -0.456 41.584 42.059 -0.030 0.000 0.906 348 L HN 0.524 nan 8.230 nan 0.000 0.436 349 N N -1.695 116.993 118.700 -0.019 0.000 2.367 349 N HA 0.273 5.094 4.740 0.134 0.000 0.278 349 N C -0.829 174.678 175.510 -0.005 0.000 1.117 349 N CA -0.633 52.416 53.050 -0.003 0.000 0.867 349 N CB 1.282 39.771 38.487 0.003 0.000 1.649 349 N HN -0.033 nan 8.380 nan 0.000 0.479 350 S N 0.237 115.948 115.700 0.019 0.000 2.646 350 S HA 0.702 5.252 4.470 0.134 0.000 0.276 350 S C -2.381 172.253 174.600 0.055 0.000 1.222 350 S CA -0.977 57.242 58.200 0.032 0.000 1.014 350 S CB 0.878 64.124 63.200 0.078 0.000 0.991 350 S HN 0.575 nan 8.310 nan 0.000 0.533 351 P HA 0.279 nan 4.420 nan 0.000 0.274 351 P C -0.344 177.061 177.300 0.176 0.000 1.231 351 P CA -0.339 62.816 63.100 0.092 0.000 0.790 351 P CB 0.283 32.019 31.700 0.060 0.000 0.951 352 A N 1.586 124.474 122.820 0.113 0.000 2.591 352 A HA 0.314 4.715 4.320 0.134 0.000 0.244 352 A C 1.477 179.114 177.584 0.088 0.000 1.031 352 A CA 1.188 53.273 52.037 0.080 0.000 0.767 352 A CB -1.598 17.428 19.000 0.043 0.000 0.942 352 A HN 0.941 nan 8.150 nan 0.000 0.514 353 G N 1.655 110.461 108.800 0.010 0.000 2.561 353 G HA2 -0.202 3.838 3.960 0.134 0.000 0.203 353 G HA3 -0.202 3.838 3.960 0.134 0.000 0.203 353 G C 0.178 174.948 174.900 -0.216 0.000 1.101 353 G CA 0.175 45.181 45.100 -0.156 0.000 0.711 353 G HN 0.836 nan 8.290 nan 0.000 0.511 354 Y N 1.863 122.163 120.300 -0.000 0.000 2.392 354 Y HA 0.679 5.309 4.550 0.133 0.000 0.323 354 Y C 1.072 176.975 175.900 0.006 0.000 1.291 354 Y CA 0.032 58.135 58.100 0.005 0.000 1.345 354 Y CB 1.372 39.837 38.460 0.009 0.000 1.320 354 Y HN 0.180 nan 8.280 nan 0.000 0.518 355 S N 0.918 116.732 115.700 0.191 0.000 2.617 355 S HA 0.440 4.990 4.470 0.134 0.000 0.283 355 S C -0.348 174.316 174.600 0.106 0.000 1.189 355 S CA -0.819 57.447 58.200 0.111 0.000 1.036 355 S CB 0.650 63.898 63.200 0.081 0.000 1.014 355 S HN 0.381 nan 8.310 nan 0.000 0.522 356 I N 2.462 123.076 120.570 0.072 0.000 2.662 356 I HA 0.091 4.342 4.170 0.134 0.000 0.285 356 I C 0.825 176.978 176.117 0.059 0.000 1.161 356 I CA -0.153 61.181 61.300 0.057 0.000 1.415 356 I CB 0.233 38.260 38.000 0.046 0.000 1.385 356 I HN 0.669 nan 8.210 nan 0.000 0.552 357 A N 6.094 128.949 122.820 0.057 0.000 2.304 357 A HA 0.301 4.702 4.320 0.134 0.000 0.271 357 A C 0.049 177.667 177.584 0.057 0.000 1.091 357 A CA -0.438 51.635 52.037 0.061 0.000 0.812 357 A CB 0.461 19.500 19.000 0.064 0.000 1.056 357 A HN 0.668 nan 8.150 nan 0.000 0.489 358 E N 0.787 121.023 120.200 0.060 0.000 2.373 358 E HA 0.354 4.785 4.350 0.134 0.000 0.267 358 E C -2.302 174.338 176.600 0.066 0.000 1.032 358 E CA -1.406 55.029 56.400 0.059 0.000 0.889 358 E CB 0.141 29.875 29.700 0.057 0.000 0.984 358 E HN 0.324 nan 8.360 nan 0.000 0.425 359 P HA -0.050 nan 4.420 nan 0.000 0.261 359 P C -0.651 176.707 177.300 0.096 0.000 1.173 359 P CA 0.463 63.610 63.100 0.079 0.000 0.760 359 P CB 0.306 32.046 31.700 0.067 0.000 0.783 360 I N 3.339 123.987 120.570 0.130 0.000 2.336 360 I HA 0.172 4.423 4.170 0.134 0.000 0.292 360 I C 0.579 176.824 176.117 0.214 0.000 0.991 360 I CA 0.074 61.474 61.300 0.166 0.000 1.227 360 I CB 1.128 39.240 38.000 0.187 0.000 1.366 360 I HN 0.210 nan 8.210 nan 0.000 0.466 361 T N 7.668 122.333 114.554 0.184 0.000 2.867 361 T HA 0.694 5.125 4.350 0.134 0.000 0.282 361 T C -0.425 174.434 174.700 0.265 0.000 1.000 361 T CA -0.308 61.885 62.100 0.155 0.000 1.042 361 T CB 1.136 70.047 68.868 0.072 0.000 0.973 361 T HN 0.437 nan 8.240 nan 0.000 0.465 362 F N -0.357 119.659 119.950 0.110 0.000 2.686 362 F HA 0.800 5.408 4.527 0.135 0.000 0.311 362 F C -1.215 174.681 175.800 0.159 0.000 1.128 362 F CA -1.371 56.704 58.000 0.124 0.000 0.946 362 F CB 1.801 40.865 39.000 0.108 0.000 1.336 362 F HN 0.372 nan 8.300 nan 0.000 0.457 363 K N 2.048 122.665 120.400 0.361 0.000 2.443 363 K HA 0.683 5.084 4.320 0.134 0.000 0.252 363 K C -2.093 174.747 176.600 0.400 0.000 0.933 363 K CA -0.823 55.610 56.287 0.244 0.000 0.792 363 K CB 2.440 35.051 32.500 0.184 0.000 1.185 363 K HN 0.716 nan 8.250 nan 0.000 0.425 364 V N 3.952 124.062 119.914 0.327 0.000 2.350 364 V HA 0.299 4.499 4.120 0.134 0.000 0.276 364 V C -0.364 175.869 176.094 0.230 0.000 1.028 364 V CA -0.437 62.035 62.300 0.287 0.000 0.860 364 V CB 1.131 33.100 31.823 0.242 0.000 0.990 364 V HN 0.778 nan 8.190 nan 0.000 0.453 365 E N 4.271 124.640 120.200 0.281 0.000 2.241 365 E HA 0.583 5.013 4.350 0.134 0.000 0.263 365 E C 0.194 176.914 176.600 0.200 0.000 0.882 365 E CA -0.149 56.380 56.400 0.215 0.000 0.769 365 E CB 1.673 31.485 29.700 0.188 0.000 1.185 365 E HN 1.004 nan 8.360 nan 0.000 0.415 366 A N 3.310 126.202 122.820 0.119 0.000 2.745 366 A HA -0.210 4.190 4.320 0.134 0.000 0.296 366 A C 1.180 178.812 177.584 0.079 0.000 1.500 366 A CA 1.665 53.756 52.037 0.090 0.000 0.766 366 A CB -2.354 16.701 19.000 0.091 0.000 1.030 366 A HN 1.661 nan 8.150 nan 0.000 0.489 367 G N -2.048 106.795 108.800 0.070 0.000 2.225 367 G HA2 -0.281 3.760 3.960 0.134 0.000 0.254 367 G HA3 -0.281 3.760 3.960 0.134 0.000 0.254 367 G C 0.163 175.074 174.900 0.018 0.000 0.988 367 G CA 1.063 46.188 45.100 0.040 0.000 0.625 367 G HN 1.266 nan 8.290 nan 0.000 0.527 368 K N -0.016 120.402 120.400 0.030 0.000 2.166 368 K HA 0.727 5.127 4.320 0.134 0.000 0.245 368 K C -0.564 175.955 176.600 -0.135 0.000 0.967 368 K CA -0.813 55.416 56.287 -0.097 0.000 0.863 368 K CB 2.914 35.319 32.500 -0.159 0.000 1.107 368 K HN 0.056 nan 8.250 nan 0.000 0.436 369 V N 2.300 122.035 119.914 -0.299 0.000 2.555 369 V HA 0.415 4.615 4.120 0.134 0.000 0.302 369 V C -1.284 174.602 176.094 -0.347 0.000 1.038 369 V CA -0.796 61.418 62.300 -0.144 0.000 0.887 369 V CB 0.836 32.608 31.823 -0.085 0.000 0.991 369 V HN 0.612 nan 8.190 nan 0.000 0.434 370 Y N 1.178 121.554 120.300 0.127 0.000 2.512 370 Y HA 0.669 5.300 4.550 0.135 0.000 0.348 370 Y C 0.512 176.500 175.900 0.147 0.000 0.990 370 Y CA -0.939 57.222 58.100 0.101 0.000 1.033 370 Y CB 2.359 40.866 38.460 0.078 0.000 1.259 370 Y HN 0.674 nan 8.280 nan 0.000 0.461 371 T N -0.136 114.571 114.554 0.255 0.000 2.918 371 T HA 0.873 5.303 4.350 0.134 0.000 0.286 371 T C -0.670 174.127 174.700 0.163 0.000 1.026 371 T CA -0.477 61.748 62.100 0.208 0.000 1.031 371 T CB 1.440 70.388 68.868 0.132 0.000 1.046 371 T HN 0.420 nan 8.240 nan 0.000 0.479 376 K N 0.650 121.057 120.400 0.013 0.000 2.436 376 K HA 0.182 4.583 4.320 0.134 0.000 0.275 376 K C 0.085 176.701 176.600 0.027 0.000 0.999 376 K CA 0.064 56.359 56.287 0.013 0.000 0.980 376 K CB 0.779 33.287 32.500 0.012 0.000 0.919 376 K HN 0.383 nan 8.250 nan 0.000 0.484 377 Q N 5.665 125.480 119.800 0.024 0.000 2.400 377 Q HA 0.253 4.673 4.340 0.134 0.000 0.255 377 Q C -0.562 175.492 176.000 0.090 0.000 1.008 377 Q CA -0.589 55.244 55.803 0.050 0.000 0.841 377 Q CB 0.560 29.294 28.738 -0.008 0.000 1.220 377 Q HN 0.581 nan 8.270 nan 0.000 0.474 378 I N 0.006 120.649 120.570 0.122 0.000 2.676 378 I HA 0.544 4.794 4.170 0.134 0.000 0.309 378 I C -0.156 176.081 176.117 0.199 0.000 0.990 378 I CA -1.044 60.332 61.300 0.127 0.000 1.168 378 I CB 1.630 39.668 38.000 0.063 0.000 1.343 378 I HN 0.565 nan 8.210 nan 0.000 0.482 379 E N 2.973 123.263 120.200 0.150 0.000 2.414 379 E HA -0.052 4.379 4.350 0.134 0.000 0.263 379 E C -0.150 176.430 176.600 -0.034 0.000 1.000 379 E CA -0.205 56.204 56.400 0.015 0.000 0.914 379 E CB 0.487 30.174 29.700 -0.022 0.000 0.948 379 E HN 0.608 nan 8.360 nan 0.000 0.444 380 N N 5.279 123.915 118.700 -0.106 0.000 2.374 380 N HA -0.045 4.776 4.740 0.134 0.000 0.269 380 N C -1.866 173.603 175.510 -0.067 0.000 1.310 380 N CA -1.077 51.928 53.050 -0.076 0.000 0.877 380 N CB 0.830 39.247 38.487 -0.117 0.000 1.096 380 N HN 0.297 nan 8.380 nan 0.000 0.484 381 P HA 0.043 nan 4.420 nan 0.000 0.251 381 P C -0.965 176.304 177.300 -0.051 0.000 1.223 381 P CA 0.363 63.434 63.100 -0.048 0.000 0.796 381 P CB 0.100 31.776 31.700 -0.041 0.000 1.068 382 N N 1.215 119.882 118.700 -0.055 0.000 2.558 382 N HA 0.195 5.016 4.740 0.134 0.000 0.233 382 N C -0.318 175.158 175.510 -0.056 0.000 1.038 382 N CA -0.296 52.722 53.050 -0.052 0.000 0.934 382 N CB 0.671 39.133 38.487 -0.041 0.000 1.175 382 N HN -0.102 nan 8.380 nan 0.000 0.512 383 K N 2.449 122.818 120.400 -0.050 0.000 2.535 383 K HA 0.345 4.745 4.320 0.134 0.000 0.253 383 K C -0.746 175.794 176.600 -0.101 0.000 0.953 383 K CA -0.427 55.823 56.287 -0.062 0.000 0.863 383 K CB 1.833 34.321 32.500 -0.021 0.000 1.111 383 K HN 0.527 nan 8.250 nan 0.000 0.431 384 E N 2.233 122.366 120.200 -0.111 0.000 2.416 384 E HA 0.395 4.825 4.350 0.134 0.000 0.273 384 E C -0.085 176.432 176.600 -0.139 0.000 0.935 384 E CA -1.047 55.277 56.400 -0.127 0.000 0.784 384 E CB 2.046 31.716 29.700 -0.050 0.000 1.301 384 E HN 0.472 nan 8.360 nan 0.000 0.454 385 I N -1.306 119.184 120.570 -0.133 0.000 2.720 385 I HA 0.105 4.356 4.170 0.134 0.000 0.287 385 I C 1.104 177.181 176.117 -0.067 0.000 1.090 385 I CA -0.734 60.512 61.300 -0.090 0.000 1.384 385 I CB 0.554 38.541 38.000 -0.022 0.000 1.420 385 I HN 0.285 nan 8.210 nan 0.000 0.575 386 V N 2.078 121.961 119.914 -0.052 0.000 2.295 386 V HA -0.150 4.050 4.120 0.134 0.000 0.246 386 V C 1.384 177.455 176.094 -0.038 0.000 1.049 386 V CA 1.666 63.938 62.300 -0.046 0.000 1.024 386 V CB -0.757 31.043 31.823 -0.037 0.000 0.648 386 V HN 0.839 nan 8.190 nan 0.000 0.447 387 E N 1.995 122.180 120.200 -0.024 0.000 2.014 387 E HA 0.204 4.634 4.350 0.134 0.000 0.275 387 E C -2.449 174.133 176.600 -0.029 0.000 0.997 387 E CA -2.197 54.195 56.400 -0.013 0.000 0.804 387 E CB 1.252 30.957 29.700 0.007 0.000 1.090 387 E HN 0.347 nan 8.360 nan 0.000 0.401 388 P HA -0.007 nan 4.420 nan 0.000 0.277 388 P C -0.864 176.348 177.300 -0.147 0.000 1.240 388 P CA -0.132 62.819 63.100 -0.248 0.000 0.798 388 P CB 0.371 31.838 31.700 -0.387 0.000 0.979 389 Y N -0.564 119.791 120.300 0.091 0.000 3.168 389 Y HA -0.208 4.420 4.550 0.129 0.000 0.207 389 Y C 1.115 177.046 175.900 0.052 0.000 1.280 389 Y CA 1.068 59.201 58.100 0.056 0.000 1.235 389 Y CB -3.142 35.324 38.460 0.009 0.000 1.370 389 Y HN 0.478 nan 8.280 nan 0.000 0.537 390 S N -3.260 112.522 115.700 0.136 0.000 2.666 390 S HA 0.495 5.046 4.470 0.134 0.000 0.239 390 S C 0.004 174.675 174.600 0.120 0.000 1.031 390 S CA 0.081 58.346 58.200 0.108 0.000 1.015 390 S CB 0.467 63.709 63.200 0.071 0.000 0.981 390 S HN 0.097 nan 8.310 nan 0.000 0.547 391 V N 2.599 122.619 119.914 0.176 0.000 2.398 391 V HA 0.399 4.599 4.120 0.134 0.000 0.286 391 V C -0.186 176.015 176.094 0.178 0.000 1.026 391 V CA -0.668 61.731 62.300 0.164 0.000 0.868 391 V CB 1.443 33.401 31.823 0.224 0.000 0.982 391 V HN 0.409 nan 8.190 nan 0.000 0.443 392 E N 2.967 123.226 120.200 0.098 0.000 2.338 392 E HA 0.617 5.047 4.350 0.134 0.000 0.272 392 E C -0.133 176.476 176.600 0.016 0.000 1.029 392 E CA -0.094 56.376 56.400 0.118 0.000 0.872 392 E CB 1.423 31.180 29.700 0.095 0.000 1.015 392 E HN 0.838 nan 8.360 nan 0.000 0.417 393 A N 3.007 125.839 122.820 0.019 0.000 2.515 393 A HA 0.742 5.142 4.320 0.134 0.000 0.296 393 A C -1.638 175.996 177.584 0.083 0.000 1.094 393 A CA -0.701 51.192 52.037 -0.240 0.000 0.718 393 A CB 0.976 19.432 19.000 -0.907 0.000 1.307 393 A HN 0.637 nan 8.150 nan 0.000 0.408 394 Y N -0.878 119.417 120.300 -0.008 0.000 2.624 394 Y HA 0.714 5.315 4.550 0.085 0.000 0.334 394 Y C -1.006 175.031 175.900 0.228 0.000 1.155 394 Y CA -1.386 56.783 58.100 0.116 0.000 1.046 394 Y CB 1.106 39.633 38.460 0.111 0.000 1.316 394 Y HN 0.614 nan 8.280 nan 0.000 0.457 395 N N 1.611 120.574 118.700 0.437 0.000 2.437 395 N HA 0.168 4.988 4.740 0.134 0.000 0.259 395 N C -1.611 174.244 175.510 0.576 0.000 0.983 395 N CA -0.364 52.983 53.050 0.496 0.000 0.937 395 N CB 1.111 39.897 38.487 0.498 0.000 1.122 395 N HN 0.777 nan 8.380 nan 0.000 0.499 396 D N 3.779 124.547 120.400 0.614 0.000 2.344 396 D HA 0.002 4.722 4.640 0.134 0.000 0.253 396 D C 0.217 176.778 176.300 0.435 0.000 1.255 396 D CA -0.137 54.197 54.000 0.556 0.000 0.894 396 D CB -0.103 41.030 40.800 0.554 0.000 1.067 396 D HN 0.572 nan 8.370 nan 0.000 0.492 397 F N 2.893 122.984 119.950 0.235 0.000 2.661 397 F HA 0.001 4.608 4.527 0.133 0.000 0.298 397 F C 1.811 177.709 175.800 0.164 0.000 1.137 397 F CA 0.564 58.677 58.000 0.188 0.000 1.454 397 F CB 0.652 39.738 39.000 0.144 0.000 1.103 397 F HN 0.337 nan 8.300 nan 0.000 0.577 398 E N 0.325 120.672 120.200 0.245 0.000 2.251 398 E HA -0.051 4.379 4.350 0.134 0.000 0.194 398 E C 0.453 177.107 176.600 0.090 0.000 0.964 398 E CA 0.069 56.564 56.400 0.158 0.000 0.868 398 E CB -0.315 29.471 29.700 0.142 0.000 0.828 398 E HN 0.467 nan 8.360 nan 0.000 0.481 399 E N 0.462 120.671 120.200 0.015 0.000 2.529 399 E HA -0.060 4.371 4.350 0.134 0.000 0.259 399 E C -1.085 175.433 176.600 -0.136 0.000 0.966 399 E CA 0.118 56.402 56.400 -0.194 0.000 0.937 399 E CB 0.228 29.614 29.700 -0.523 0.000 0.923 399 E HN -0.178 nan 8.360 nan 0.000 0.468 400 F N 3.542 123.367 119.950 -0.207 0.000 2.539 400 F HA 0.488 5.092 4.527 0.129 0.000 0.318 400 F C -1.009 174.816 175.800 0.041 0.000 1.135 400 F CA -0.388 57.609 58.000 -0.005 0.000 0.915 400 F CB 2.141 41.138 39.000 -0.004 0.000 1.176 400 F HN 0.351 nan 8.300 nan 0.000 0.440 401 S N 4.745 120.402 115.700 -0.073 0.000 2.586 401 S HA 0.512 5.062 4.470 0.134 0.000 0.296 401 S C -1.393 173.159 174.600 -0.080 0.000 1.120 401 S CA -0.650 57.598 58.200 0.081 0.000 0.927 401 S CB 0.684 64.005 63.200 0.203 0.000 1.114 401 S HN 0.997 nan 8.310 nan 0.000 0.453 402 V N 4.652 124.522 119.914 -0.073 0.000 2.904 402 V HA 0.598 4.799 4.120 0.134 0.000 0.305 402 V C 1.111 177.166 176.094 -0.066 0.000 1.067 402 V CA -0.338 61.900 62.300 -0.104 0.000 1.044 402 V CB 0.830 32.643 31.823 -0.016 0.000 1.050 402 V HN 0.928 nan 8.190 nan 0.000 0.475 403 L N 1.547 122.727 121.223 -0.071 0.000 2.071 403 L HA 0.081 4.501 4.340 0.134 0.000 0.201 403 L C 2.102 178.954 176.870 -0.029 0.000 1.076 403 L CA 1.694 56.496 54.840 -0.064 0.000 0.755 403 L CB -0.325 41.707 42.059 -0.045 0.000 0.915 403 L HN 0.989 nan 8.230 nan 0.000 0.445 404 T N -3.190 111.355 114.554 -0.015 0.000 3.469 404 T HA -0.023 4.408 4.350 0.134 0.000 0.242 404 T C 1.434 176.144 174.700 0.015 0.000 0.994 404 T CA 0.718 62.820 62.100 0.004 0.000 1.152 404 T CB 0.162 69.035 68.868 0.009 0.000 1.205 404 T HN 0.286 nan 8.240 nan 0.000 0.372 405 T N -0.265 114.297 114.554 0.014 0.000 2.990 405 T HA 0.302 4.733 4.350 0.134 0.000 0.250 405 T C 0.412 175.132 174.700 0.034 0.000 1.041 405 T CA -0.085 62.033 62.100 0.030 0.000 1.010 405 T CB 0.320 69.203 68.868 0.026 0.000 1.003 405 T HN 0.067 nan 8.240 nan 0.000 0.499 406 Q N 1.780 121.572 119.800 -0.012 0.000 2.375 406 Q HA 0.407 4.827 4.340 0.134 0.000 0.271 406 Q C -0.982 174.907 176.000 -0.186 0.000 1.074 406 Q CA -0.832 54.938 55.803 -0.057 0.000 0.808 406 Q CB 1.919 30.619 28.738 -0.062 0.000 1.327 406 Q HN 0.202 nan 8.270 nan 0.000 0.441 407 N N 1.134 119.613 118.700 -0.368 0.000 2.232 407 N HA -0.175 4.645 4.740 0.134 0.000 0.251 407 N C 0.489 175.801 175.510 -0.330 0.000 1.242 407 N CA 0.588 53.254 53.050 -0.640 0.000 0.837 407 N CB 0.356 38.394 38.487 -0.749 0.000 1.079 407 N HN 0.615 nan 8.380 nan 0.000 0.461 408 Y N 4.365 124.405 120.300 -0.433 0.000 2.133 408 Y HA -0.033 4.602 4.550 0.140 0.000 0.287 408 Y C 1.666 177.223 175.900 -0.570 0.000 1.134 408 Y CA 2.666 60.465 58.100 -0.502 0.000 1.133 408 Y CB -0.643 37.455 38.460 -0.603 0.000 0.987 408 Y HN 0.720 nan 8.280 nan 0.000 0.502 409 A N -0.439 121.894 122.820 -0.812 0.000 3.080 409 A HA -0.259 4.141 4.320 0.134 0.000 0.254 409 A C 0.821 177.902 177.584 -0.839 0.000 1.277 409 A CA 1.220 52.886 52.037 -0.618 0.000 1.065 409 A CB -2.326 16.420 19.000 -0.423 0.000 1.160 409 A HN 0.530 nan 8.150 nan 0.000 0.886 410 K N -0.231 119.240 120.400 -1.548 0.000 3.174 410 K HA 0.406 4.806 4.320 0.134 0.000 0.207 410 K C -0.898 174.738 176.600 -1.606 0.000 1.190 410 K CA -0.330 55.006 56.287 -1.584 0.000 1.054 410 K CB 0.090 31.665 32.500 -1.541 0.000 1.154 410 K HN 0.347 nan 8.250 nan 0.000 0.495 411 F N 1.666 121.201 119.950 -0.693 0.000 2.566 411 F HA 0.174 4.772 4.527 0.119 0.000 0.349 411 F C -0.045 175.463 175.800 -0.486 0.000 1.245 411 F CA -0.574 57.160 58.000 -0.443 0.000 1.169 411 F CB -0.274 38.695 39.000 -0.053 0.000 1.470 411 F HN 0.118 nan 8.300 nan 0.000 0.634 412 Y N 1.918 121.980 120.300 -0.397 0.000 2.323 412 Y HA 0.526 5.144 4.550 0.115 0.000 0.331 412 Y C -0.451 174.969 175.900 -0.800 0.000 1.092 412 Y CA -1.777 56.063 58.100 -0.434 0.000 1.150 412 Y CB 0.554 38.839 38.460 -0.292 0.000 1.200 412 Y HN 0.332 nan 8.280 nan 0.000 0.472 413 Y N 0.026 120.083 120.300 -0.406 0.000 2.553 413 Y HA 0.770 5.388 4.550 0.113 0.000 0.347 413 Y C -0.446 175.040 175.900 -0.689 0.000 1.019 413 Y CA -1.603 56.151 58.100 -0.575 0.000 1.032 413 Y CB 1.924 39.947 38.460 -0.729 0.000 1.284 413 Y HN 0.627 nan 8.280 nan 0.000 0.466 414 A N 1.852 124.424 122.820 -0.413 0.000 2.355 414 A HA 0.668 5.068 4.320 0.134 0.000 0.317 414 A C -1.142 176.232 177.584 -0.350 0.000 1.094 414 A CA -1.136 50.519 52.037 -0.636 0.000 0.764 414 A CB 0.912 19.102 19.000 -1.350 0.000 1.230 414 A HN 0.731 nan 8.150 nan 0.000 0.448 415 K N 2.511 122.775 120.400 -0.226 0.000 2.312 415 K HA 0.167 4.567 4.320 0.134 0.000 0.287 415 K C -0.209 176.304 176.600 -0.146 0.000 1.062 415 K CA -0.428 55.803 56.287 -0.093 0.000 0.934 415 K CB 0.480 32.980 32.500 0.000 0.000 1.027 415 K HN 0.695 nan 8.250 nan 0.000 0.478 416 N N 2.163 120.768 118.700 -0.159 0.000 2.354 416 N HA -0.032 4.788 4.740 0.134 0.000 0.246 416 N C 1.017 176.433 175.510 -0.156 0.000 1.285 416 N CA -0.066 52.834 53.050 -0.251 0.000 0.925 416 N CB 0.617 38.880 38.487 -0.372 0.000 1.174 416 N HN 0.456 nan 8.380 nan 0.000 0.478 417 K N 0.639 120.945 120.400 -0.157 0.000 2.113 417 K HA -0.186 4.214 4.320 0.134 0.000 0.208 417 K C 0.712 177.280 176.600 -0.053 0.000 1.047 417 K CA 1.366 57.611 56.287 -0.070 0.000 0.928 417 K CB -0.079 32.394 32.500 -0.045 0.000 0.716 417 K HN 0.554 nan 8.250 nan 0.000 0.446 418 N N -0.706 117.955 118.700 -0.064 0.000 2.314 418 N HA 0.005 4.825 4.740 0.134 0.000 0.200 418 N C 0.892 176.382 175.510 -0.034 0.000 1.135 418 N CA 0.967 53.995 53.050 -0.037 0.000 0.835 418 N CB 0.372 38.845 38.487 -0.023 0.000 0.989 418 N HN 0.319 nan 8.380 nan 0.000 0.478 419 G N -0.156 108.619 108.800 -0.041 0.000 2.234 419 G HA2 -0.350 3.691 3.960 0.134 0.000 0.260 419 G HA3 -0.350 3.691 3.960 0.134 0.000 0.260 419 G C 0.264 175.146 174.900 -0.031 0.000 0.987 419 G CA 0.622 45.702 45.100 -0.033 0.000 0.625 419 G HN 0.852 nan 8.290 nan 0.000 0.532 420 S N -0.315 115.365 115.700 -0.034 0.000 2.596 420 S HA 0.625 5.176 4.470 0.134 0.000 0.260 420 S C 0.284 174.870 174.600 -0.023 0.000 1.336 420 S CA 0.587 58.773 58.200 -0.023 0.000 0.993 420 S CB 1.679 64.873 63.200 -0.010 0.000 0.923 420 S HN 0.869 nan 8.310 nan 0.000 0.567 421 S N 1.360 117.057 115.700 -0.006 0.000 2.473 421 S HA 0.422 4.972 4.470 0.134 0.000 0.307 421 S C -0.431 174.198 174.600 0.048 0.000 1.094 421 S CA -0.881 57.325 58.200 0.011 0.000 1.070 421 S CB 1.279 64.469 63.200 -0.017 0.000 1.019 421 S HN 0.794 nan 8.310 nan 0.000 0.480 422 Q N 1.598 121.418 119.800 0.034 0.000 2.245 422 Q HA 0.640 5.061 4.340 0.134 0.000 0.256 422 Q C -0.922 175.118 176.000 0.068 0.000 0.942 422 Q CA -0.855 54.992 55.803 0.073 0.000 0.896 422 Q CB 0.861 29.654 28.738 0.091 0.000 1.272 422 Q HN 0.355 nan 8.270 nan 0.000 0.442 423 V N 3.512 123.452 119.914 0.044 0.000 2.599 423 V HA 0.156 4.356 4.120 0.134 0.000 0.300 423 V C 0.425 176.376 176.094 -0.238 0.000 1.034 423 V CA 0.062 62.261 62.300 -0.169 0.000 1.115 423 V CB 0.412 32.123 31.823 -0.187 0.000 0.934 423 V HN 0.664 nan 8.190 nan 0.000 0.485 424 V N 3.433 123.120 119.914 -0.378 0.000 3.102 424 V HA 0.734 4.934 4.120 0.134 0.000 0.312 424 V C -1.385 174.478 176.094 -0.386 0.000 1.135 424 V CA -1.081 61.059 62.300 -0.266 0.000 1.022 424 V CB 2.115 33.833 31.823 -0.175 0.000 1.056 424 V HN 0.574 nan 8.190 nan 0.000 0.436 425 Y N 0.393 120.777 120.300 0.139 0.000 2.446 425 Y HA 0.647 5.282 4.550 0.141 0.000 0.345 425 Y C 0.539 176.566 175.900 0.211 0.000 0.984 425 Y CA -0.567 57.655 58.100 0.203 0.000 1.058 425 Y CB 1.635 40.196 38.460 0.167 0.000 1.220 425 Y HN 1.068 nan 8.280 nan 0.000 0.455 426 C N 3.527 123.062 119.300 0.391 0.000 2.653 426 C HA 0.103 4.643 4.460 0.134 0.000 0.421 426 C C 1.168 176.434 174.990 0.460 0.000 1.334 426 C CA 0.079 59.277 59.018 0.299 0.000 1.885 426 C CB -1.094 26.839 27.740 0.321 0.000 2.645 426 C HN 0.909 nan 8.230 nan 0.000 0.601 427 F N 3.400 123.517 119.950 0.279 0.000 2.682 427 F HA 0.376 4.981 4.527 0.131 0.000 0.308 427 F C 0.421 176.446 175.800 0.376 0.000 1.093 427 F CA -0.201 58.019 58.000 0.367 0.000 1.244 427 F CB -0.014 39.220 39.000 0.389 0.000 1.052 427 F HN 0.699 nan 8.300 nan 0.000 0.573 428 N N -0.216 118.724 118.700 0.400 0.000 2.607 428 N HA 0.372 5.192 4.740 0.134 0.000 0.271 428 N C 0.494 176.032 175.510 0.048 0.000 1.142 428 N CA 0.073 53.252 53.050 0.215 0.000 0.810 428 N CB 1.558 40.175 38.487 0.217 0.000 1.306 428 N HN 0.025 nan 8.380 nan 0.000 0.536 429 A N 1.059 123.746 122.820 -0.221 0.000 1.972 429 A HA -0.157 4.243 4.320 0.134 0.000 0.219 429 A C 1.284 178.545 177.584 -0.537 0.000 1.169 429 A CA 1.291 52.865 52.037 -0.772 0.000 0.635 429 A CB -0.020 18.174 19.000 -1.343 0.000 0.810 429 A HN 0.568 nan 8.150 nan 0.000 0.446 430 D N -0.764 119.507 120.400 -0.214 0.000 2.339 430 D HA 0.212 4.932 4.640 0.134 0.000 0.217 430 D C 0.486 176.760 176.300 -0.043 0.000 1.050 430 D CA 0.166 54.125 54.000 -0.068 0.000 0.856 430 D CB 0.201 41.000 40.800 -0.001 0.000 0.922 430 D HN 0.376 nan 8.370 nan 0.000 0.518 431 L N 0.402 121.597 121.223 -0.046 0.000 2.416 431 L HA 0.313 4.733 4.340 0.134 0.000 0.263 431 L C 0.761 177.581 176.870 -0.085 0.000 1.065 431 L CA -0.851 53.967 54.840 -0.037 0.000 0.798 431 L CB 1.157 43.235 42.059 0.030 0.000 1.267 431 L HN -0.422 nan 8.230 nan 0.000 0.467 432 K N 0.482 120.773 120.400 -0.181 0.000 2.298 432 K HA 0.165 4.565 4.320 0.134 0.000 0.280 432 K C 0.056 176.573 176.600 -0.140 0.000 1.032 432 K CA -0.310 55.814 56.287 -0.271 0.000 0.958 432 K CB 1.015 33.078 32.500 -0.728 0.000 0.978 432 K HN 0.675 nan 8.250 nan 0.000 0.472 433 S N 3.238 118.887 115.700 -0.084 0.000 2.589 433 S HA 0.207 4.757 4.470 0.134 0.000 0.265 433 S C -2.114 172.529 174.600 0.071 0.000 1.342 433 S CA -1.273 56.843 58.200 -0.140 0.000 1.005 433 S CB 0.154 63.321 63.200 -0.055 0.000 0.909 433 S HN 0.383 nan 8.310 nan 0.000 0.555 434 P HA 0.252 nan 4.420 nan 0.000 0.271 434 P C -2.699 174.771 177.300 0.284 0.000 1.233 434 P CA -1.399 61.833 63.100 0.220 0.000 0.789 434 P CB -1.260 30.467 31.700 0.044 0.000 0.951 435 P HA 0.007 nan 4.420 nan 0.000 0.262 435 P C -0.355 177.100 177.300 0.258 0.000 1.182 435 P CA 0.629 63.881 63.100 0.254 0.000 0.761 435 P CB -0.026 31.777 31.700 0.171 0.000 0.795 436 D N 1.015 121.545 120.400 0.217 0.000 2.488 436 D HA 0.102 4.823 4.640 0.134 0.000 0.238 436 D C 0.403 176.797 176.300 0.157 0.000 1.138 436 D CA 0.873 54.999 54.000 0.211 0.000 0.873 436 D CB 0.187 40.994 40.800 0.012 0.000 1.183 436 D HN 0.106 nan 8.370 nan 0.000 0.458 437 S N 1.003 116.829 115.700 0.211 0.000 2.557 437 S HA 0.224 4.775 4.470 0.134 0.000 0.291 437 S C 0.448 175.121 174.600 0.121 0.000 1.116 437 S CA -0.675 57.580 58.200 0.092 0.000 0.992 437 S CB 1.666 64.844 63.200 -0.036 0.000 1.028 437 S HN 0.264 nan 8.310 nan 0.000 0.484 438 E N 2.101 122.333 120.200 0.054 0.000 2.447 438 E HA 0.099 4.530 4.350 0.134 0.000 0.195 438 E C -0.001 176.623 176.600 0.040 0.000 1.028 438 E CA 0.665 57.112 56.400 0.079 0.000 0.876 438 E CB 0.254 29.973 29.700 0.032 0.000 0.885 438 E HN 0.759 nan 8.360 nan 0.000 0.500 439 D N -1.767 118.622 120.400 -0.018 0.000 2.788 439 D HA 0.237 4.957 4.640 0.134 0.000 0.289 439 D C 0.823 177.056 176.300 -0.111 0.000 1.340 439 D CA 0.035 54.003 54.000 -0.052 0.000 0.831 439 D CB 0.002 40.766 40.800 -0.059 0.000 1.103 439 D HN 0.093 nan 8.370 nan 0.000 0.476 440 G N -0.282 108.449 108.800 -0.115 0.000 2.153 440 G HA2 -0.057 3.983 3.960 0.134 0.000 0.252 440 G HA3 -0.057 3.983 3.960 0.134 0.000 0.252 440 G C 1.124 175.739 174.900 -0.476 0.000 0.994 440 G CA 0.307 45.298 45.100 -0.182 0.000 0.698 440 G HN 1.513 nan 8.290 nan 0.000 0.521 441 G N -1.302 107.061 108.800 -0.730 0.000 2.148 441 G HA2 -0.219 3.821 3.960 0.134 0.000 0.203 441 G HA3 -0.219 3.821 3.960 0.134 0.000 0.203 441 G C 1.019 175.617 174.900 -0.503 0.000 0.993 441 G CA 1.177 45.554 45.100 -1.204 0.000 0.661 441 G HN 0.832 nan 8.290 nan 0.000 0.518 442 K N -0.058 120.167 120.400 -0.292 0.000 2.007 442 K HA 0.103 4.504 4.320 0.134 0.000 0.206 442 K C 1.469 177.993 176.600 -0.127 0.000 1.047 442 K CA 1.626 57.814 56.287 -0.165 0.000 0.937 442 K CB -0.110 32.322 32.500 -0.113 0.000 0.718 442 K HN 0.643 nan 8.250 nan 0.000 0.438 443 T N -0.916 113.569 114.554 -0.115 0.000 2.887 443 T HA 0.645 5.076 4.350 0.134 0.000 0.288 443 T C -0.510 174.153 174.700 -0.061 0.000 1.021 443 T CA -0.991 61.068 62.100 -0.069 0.000 1.000 443 T CB 1.851 70.692 68.868 -0.046 0.000 1.034 443 T HN -0.208 nan 8.240 nan 0.000 0.467 444 M N 1.523 121.109 119.600 -0.023 0.000 2.662 444 M HA 0.506 5.066 4.480 0.134 0.000 0.310 444 M C 0.028 176.341 176.300 0.022 0.000 1.204 444 M CA -0.431 54.879 55.300 0.016 0.000 0.891 444 M CB 2.389 35.021 32.600 0.052 0.000 1.732 444 M HN 0.706 nan 8.290 nan 0.000 0.467 445 T N 4.006 118.584 114.554 0.040 0.000 2.737 445 T HA 0.408 4.838 4.350 0.134 0.000 0.296 445 T C -2.325 172.407 174.700 0.054 0.000 0.922 445 T CA -0.899 61.224 62.100 0.038 0.000 1.079 445 T CB -0.101 68.787 68.868 0.033 0.000 0.892 445 T HN 0.344 nan 8.240 nan 0.000 0.514 446 P HA 0.212 nan 4.420 nan 0.000 0.274 446 P C -0.327 177.020 177.300 0.078 0.000 1.237 446 P CA -0.512 62.608 63.100 0.033 0.000 0.793 446 P CB 0.683 32.395 31.700 0.021 0.000 0.977 447 D N 0.007 120.444 120.400 0.061 0.000 2.382 447 D HA 0.013 4.733 4.640 0.134 0.000 0.245 447 D C 0.932 177.323 176.300 0.152 0.000 1.120 447 D CA -0.176 53.911 54.000 0.145 0.000 0.890 447 D CB 0.159 41.036 40.800 0.129 0.000 1.201 447 D HN 0.303 nan 8.370 nan 0.000 0.433 448 F N 1.580 121.559 119.950 0.048 0.000 2.171 448 F HA -0.202 4.400 4.527 0.124 0.000 0.300 448 F C 2.167 177.978 175.800 0.017 0.000 1.090 448 F CA 1.843 59.858 58.000 0.026 0.000 1.293 448 F CB 0.179 39.193 39.000 0.024 0.000 1.013 448 F HN 0.548 nan 8.300 nan 0.000 0.486 449 T N -4.622 109.900 114.554 -0.054 0.000 3.039 449 T HA -0.011 4.419 4.350 0.134 0.000 0.250 449 T C 1.583 176.214 174.700 -0.116 0.000 1.052 449 T CA 0.905 62.914 62.100 -0.153 0.000 1.125 449 T CB -0.449 68.401 68.868 -0.031 0.000 0.908 449 T HN 0.295 nan 8.240 nan 0.000 0.473 450 T N -1.636 112.881 114.554 -0.062 0.000 3.044 450 T HA 0.568 4.998 4.350 0.134 0.000 0.260 450 T C 1.275 175.925 174.700 -0.084 0.000 1.019 450 T CA 0.587 62.642 62.100 -0.074 0.000 0.921 450 T CB -0.101 68.727 68.868 -0.067 0.000 1.053 450 T HN 1.041 nan 8.240 nan 0.000 0.533 451 G N 1.668 110.425 108.800 -0.072 0.000 2.527 451 G HA2 -0.164 3.877 3.960 0.134 0.000 0.227 451 G HA3 -0.164 3.877 3.960 0.134 0.000 0.227 451 G C -0.731 174.130 174.900 -0.065 0.000 1.291 451 G CA -0.494 44.568 45.100 -0.062 0.000 0.904 451 G HN 0.644 nan 8.290 nan 0.000 0.577 452 E N -0.822 119.343 120.200 -0.058 0.000 2.437 452 E HA 0.323 4.754 4.350 0.134 0.000 0.263 452 E C 0.048 176.571 176.600 -0.128 0.000 1.030 452 E CA 0.277 56.640 56.400 -0.062 0.000 0.934 452 E CB 0.964 30.644 29.700 -0.033 0.000 0.943 452 E HN 0.489 nan 8.360 nan 0.000 0.444 453 V N 3.993 123.802 119.914 -0.175 0.000 2.294 453 V HA 0.214 4.414 4.120 0.134 0.000 0.272 453 V C 0.016 175.965 176.094 -0.241 0.000 1.027 453 V CA -0.343 61.751 62.300 -0.344 0.000 0.823 453 V CB 0.627 32.065 31.823 -0.642 0.000 1.030 453 V HN 0.550 nan 8.190 nan 0.000 0.457 454 K N 3.329 123.600 120.400 -0.215 0.000 2.306 454 K HA 0.762 5.162 4.320 0.134 0.000 0.236 454 K C -1.609 174.918 176.600 -0.122 0.000 1.013 454 K CA -0.840 55.435 56.287 -0.019 0.000 0.857 454 K CB 2.319 34.868 32.500 0.082 0.000 1.214 454 K HN 0.444 nan 8.250 nan 0.000 0.449 455 Y N -0.493 119.901 120.300 0.156 0.000 2.536 455 Y HA 0.294 4.909 4.550 0.109 0.000 0.347 455 Y C -0.019 175.988 175.900 0.178 0.000 1.000 455 Y CA -0.881 57.349 58.100 0.216 0.000 1.051 455 Y CB 2.206 40.775 38.460 0.182 0.000 1.259 455 Y HN 0.378 nan 8.280 nan 0.000 0.468 456 T N 2.073 116.759 114.554 0.219 0.000 2.771 456 T HA 0.103 4.533 4.350 0.134 0.000 0.291 456 T C -0.674 174.138 174.700 0.187 0.000 0.954 456 T CA -0.439 61.680 62.100 0.031 0.000 1.045 456 T CB -0.177 68.550 68.868 -0.235 0.000 0.917 456 T HN 0.593 nan 8.240 nan 0.000 0.484 457 H N 4.797 123.894 119.070 0.045 0.000 2.527 457 H HA 0.611 5.249 4.556 0.137 0.000 0.321 457 H C -0.343 174.904 175.328 -0.135 0.000 1.087 457 H CA -0.856 55.119 56.048 -0.121 0.000 1.337 457 H CB 0.498 30.252 29.762 -0.014 0.000 1.440 457 H HN 0.646 nan 8.280 nan 0.000 0.490 458 I N 1.562 122.017 120.570 -0.192 0.000 2.994 458 I HA 0.629 4.879 4.170 0.134 0.000 0.306 458 I C -0.904 175.163 176.117 -0.083 0.000 1.195 458 I CA -1.331 59.855 61.300 -0.189 0.000 1.001 458 I CB 1.970 39.929 38.000 -0.069 0.000 1.244 458 I HN 0.642 nan 8.210 nan 0.000 0.437 459 A N 2.301 125.120 122.820 -0.002 0.000 2.520 459 A HA 0.457 4.857 4.320 0.134 0.000 0.245 459 A C 0.835 178.429 177.584 0.016 0.000 1.072 459 A CA 0.318 52.462 52.037 0.178 0.000 0.761 459 A CB -0.244 18.874 19.000 0.197 0.000 1.004 459 A HN 1.128 nan 8.150 nan 0.000 0.499 460 G N 3.070 111.870 108.800 0.000 0.000 3.102 460 G HA2 0.404 4.445 3.960 0.134 0.000 0.264 460 G HA3 0.404 4.445 3.960 0.134 0.000 0.264 460 G C 0.361 175.154 174.900 -0.179 0.000 0.788 460 G CA -0.350 44.659 45.100 -0.151 0.000 2.029 460 G HN 0.765 nan 8.290 nan 0.000 0.608 461 R N 0.285 120.693 120.500 -0.153 0.000 2.832 461 R HA 0.449 4.870 4.340 0.134 0.000 0.271 461 R C -0.207 176.040 176.300 -0.088 0.000 0.996 461 R CA -0.959 55.073 56.100 -0.114 0.000 0.977 461 R CB 1.152 31.395 30.300 -0.095 0.000 1.168 461 R HN 0.161 nan 8.270 nan 0.000 0.482 462 D N 0.864 121.243 120.400 -0.036 0.000 2.723 462 D HA -0.153 4.567 4.640 0.134 0.000 0.236 462 D C 0.146 176.464 176.300 0.030 0.000 1.138 462 D CA 0.547 54.543 54.000 -0.006 0.000 0.676 462 D CB -0.539 40.232 40.800 -0.048 0.000 1.069 462 D HN 0.567 nan 8.370 nan 0.000 0.430 463 L N -0.763 120.521 121.223 0.103 0.000 2.395 463 L HA 0.029 4.450 4.340 0.134 0.000 0.218 463 L C 2.309 179.438 176.870 0.433 0.000 1.130 463 L CA 0.298 55.264 54.840 0.209 0.000 0.826 463 L CB -0.316 41.837 42.059 0.156 0.000 0.941 463 L HN 0.223 nan 8.230 nan 0.000 0.451 464 F N 2.251 122.291 119.950 0.150 0.000 2.091 464 F HA -0.336 4.272 4.527 0.135 0.000 0.299 464 F C 2.589 178.282 175.800 -0.179 0.000 1.103 464 F CA 1.962 59.834 58.000 -0.214 0.000 1.228 464 F CB 0.026 38.923 39.000 -0.172 0.000 0.984 464 F HN 0.059 nan 8.300 nan 0.000 0.477 465 K N -0.836 119.469 120.400 -0.158 0.000 2.360 465 K HA -0.216 4.184 4.320 0.134 0.000 0.201 465 K C 1.122 177.552 176.600 -0.283 0.000 1.046 465 K CA 1.718 57.828 56.287 -0.296 0.000 0.945 465 K CB -0.867 31.445 32.500 -0.313 0.000 0.750 465 K HN 0.395 nan 8.250 nan 0.000 0.464 466 Y N 2.529 122.876 120.300 0.078 0.000 2.490 466 Y HA 0.018 4.651 4.550 0.138 0.000 0.281 466 Y C 1.084 177.134 175.900 0.250 0.000 1.174 466 Y CA 0.309 58.555 58.100 0.243 0.000 1.295 466 Y CB -0.264 38.408 38.460 0.354 0.000 1.062 466 Y HN 0.135 nan 8.280 nan 0.000 0.522 467 T N -3.288 111.337 114.554 0.118 0.000 2.913 467 T HA 0.331 4.761 4.350 0.134 0.000 0.287 467 T C 1.054 175.697 174.700 -0.095 0.000 1.008 467 T CA -0.529 61.556 62.100 -0.026 0.000 1.067 467 T CB 1.955 70.625 68.868 -0.330 0.000 0.996 467 T HN -0.065 nan 8.240 nan 0.000 0.513 468 V N 1.077 120.964 119.914 -0.046 0.000 2.672 468 V HA 0.337 4.537 4.120 0.134 0.000 0.242 468 V C 1.436 177.483 176.094 -0.078 0.000 1.059 468 V CA 0.875 63.150 62.300 -0.042 0.000 1.081 468 V CB -0.335 31.491 31.823 0.006 0.000 0.752 468 V HN 0.989 nan 8.190 nan 0.000 0.472 469 K N 1.330 121.686 120.400 -0.073 0.000 3.146 469 K HA 0.276 4.676 4.320 0.134 0.000 0.168 469 K C -2.812 173.750 176.600 -0.064 0.000 1.075 469 K CA -1.758 54.491 56.287 -0.063 0.000 0.843 469 K CB 1.434 33.916 32.500 -0.030 0.000 1.002 469 K HN 0.229 nan 8.250 nan 0.000 0.597 470 P HA 0.043 nan 4.420 nan 0.000 0.272 470 P C -0.194 177.135 177.300 0.049 0.000 1.240 470 P CA -0.147 62.932 63.100 -0.035 0.000 0.791 470 P CB 1.239 32.829 31.700 -0.183 0.000 0.978 471 R N -0.182 120.400 120.500 0.137 0.000 2.167 471 R HA 0.083 4.504 4.340 0.134 0.000 0.201 471 R C 0.233 176.654 176.300 0.203 0.000 1.024 471 R CA 0.301 56.457 56.100 0.095 0.000 1.053 471 R CB 0.187 30.480 30.300 -0.012 0.000 0.987 471 R HN 0.521 nan 8.270 nan 0.000 0.493 472 D N -0.431 120.182 120.400 0.355 0.000 2.329 472 D HA 0.015 4.736 4.640 0.134 0.000 0.246 472 D C 0.750 177.192 176.300 0.238 0.000 1.111 472 D CA 0.389 54.576 54.000 0.312 0.000 0.941 472 D CB 1.960 43.001 40.800 0.401 0.000 1.169 472 D HN 0.226 nan 8.370 nan 0.000 0.441 473 T N -3.181 111.395 114.554 0.038 0.000 2.959 473 T HA 0.002 4.432 4.350 0.134 0.000 0.254 473 T C 0.244 174.717 174.700 -0.378 0.000 1.003 473 T CA -0.299 61.769 62.100 -0.054 0.000 0.950 473 T CB 0.402 69.278 68.868 0.014 0.000 1.090 473 T HN 0.290 nan 8.240 nan 0.000 0.503 474 D N 2.179 122.361 120.400 -0.363 0.000 2.280 474 D HA 0.296 5.016 4.640 0.134 0.000 0.236 474 D C -1.949 174.038 176.300 -0.522 0.000 1.082 474 D CA -2.126 51.644 54.000 -0.383 0.000 0.834 474 D CB 2.496 43.177 40.800 -0.200 0.000 1.100 474 D HN -0.068 nan 8.370 nan 0.000 0.486 475 P HA -0.110 nan 4.420 nan 0.000 0.215 475 P C 0.743 177.985 177.300 -0.097 0.000 1.153 475 P CA 0.872 63.743 63.100 -0.382 0.000 0.853 475 P CB 0.432 32.008 31.700 -0.205 0.000 0.788 476 D N -1.111 119.209 120.400 -0.132 0.000 2.097 476 D HA -0.116 4.604 4.640 0.134 0.000 0.195 476 D C 1.874 178.068 176.300 -0.177 0.000 0.989 476 D CA 1.511 55.441 54.000 -0.118 0.000 0.827 476 D CB -1.124 39.609 40.800 -0.110 0.000 0.966 476 D HN 0.144 nan 8.370 nan 0.000 0.456 477 T N 0.932 115.352 114.554 -0.222 0.000 2.665 477 T HA -0.203 4.227 4.350 0.134 0.000 0.268 477 T C 1.732 176.099 174.700 -0.555 0.000 1.035 477 T CA 1.014 62.882 62.100 -0.386 0.000 1.151 477 T CB -0.546 68.144 68.868 -0.297 0.000 0.862 477 T HN 0.134 nan 8.240 nan 0.000 0.438 478 F N 1.700 121.433 119.950 -0.363 0.000 2.075 478 F HA -0.043 4.563 4.527 0.132 0.000 0.297 478 F C 2.021 177.738 175.800 -0.138 0.000 1.113 478 F CA 0.846 58.744 58.000 -0.170 0.000 1.218 478 F CB -0.675 38.390 39.000 0.108 0.000 0.984 478 F HN 0.035 nan 8.300 nan 0.000 0.472 479 L N 1.244 122.333 121.223 -0.224 0.000 2.042 479 L HA -0.194 4.227 4.340 0.134 0.000 0.210 479 L C 2.477 179.170 176.870 -0.296 0.000 1.076 479 L CA 2.352 57.044 54.840 -0.247 0.000 0.749 479 L CB -1.110 40.898 42.059 -0.085 0.000 0.893 479 L HN 0.310 nan 8.230 nan 0.000 0.432 480 K N -1.591 118.632 120.400 -0.296 0.000 2.097 480 K HA -0.215 4.185 4.320 0.134 0.000 0.206 480 K C 2.026 178.470 176.600 -0.260 0.000 1.049 480 K CA 1.832 57.965 56.287 -0.257 0.000 0.933 480 K CB -0.356 31.996 32.500 -0.247 0.000 0.717 480 K HN 0.600 nan 8.250 nan 0.000 0.442 481 H N -0.007 118.782 119.070 -0.467 0.000 2.321 481 H HA -0.104 4.532 4.556 0.133 0.000 0.300 481 H C 2.071 177.020 175.328 -0.632 0.000 1.087 481 H CA 1.173 56.781 56.048 -0.734 0.000 1.319 481 H CB 0.129 29.098 29.762 -1.322 0.000 1.379 481 H HN 0.149 nan 8.280 nan 0.000 0.501 482 I N 1.399 121.688 120.570 -0.469 0.000 2.202 482 I HA -0.217 4.033 4.170 0.134 0.000 0.242 482 I C 2.058 178.118 176.117 -0.095 0.000 1.091 482 I CA 1.370 62.522 61.300 -0.246 0.000 1.368 482 I CB -0.767 37.124 38.000 -0.181 0.000 1.058 482 I HN 0.238 nan 8.210 nan 0.000 0.410 483 K N 0.920 121.253 120.400 -0.113 0.000 2.113 483 K HA -0.199 4.201 4.320 0.134 0.000 0.208 483 K C 2.070 178.665 176.600 -0.009 0.000 1.047 483 K CA 1.454 57.708 56.287 -0.055 0.000 0.928 483 K CB -0.114 32.331 32.500 -0.091 0.000 0.716 483 K HN 0.329 nan 8.250 nan 0.000 0.446 484 K N 0.315 120.693 120.400 -0.036 0.000 2.167 484 K HA -0.023 4.378 4.320 0.134 0.000 0.203 484 K C 2.044 178.754 176.600 0.184 0.000 1.052 484 K CA 0.624 56.952 56.287 0.068 0.000 0.956 484 K CB 0.090 32.490 32.500 -0.167 0.000 0.735 484 K HN -0.085 nan 8.250 nan 0.000 0.451 485 V N 2.103 122.067 119.914 0.082 0.000 2.255 485 V HA -0.274 3.926 4.120 0.134 0.000 0.247 485 V C 2.194 178.334 176.094 0.076 0.000 1.051 485 V CA 1.517 63.877 62.300 0.099 0.000 1.018 485 V CB -0.355 31.510 31.823 0.070 0.000 0.641 485 V HN 0.290 nan 8.190 nan 0.000 0.445 486 I N 0.036 120.645 120.570 0.065 0.000 2.335 486 I HA -0.239 4.012 4.170 0.134 0.000 0.251 486 I C 2.530 178.710 176.117 0.105 0.000 1.129 486 I CA 1.710 63.063 61.300 0.089 0.000 1.402 486 I CB -1.104 36.972 38.000 0.126 0.000 1.069 486 I HN 0.562 nan 8.210 nan 0.000 0.424 487 E N 1.235 121.500 120.200 0.109 0.000 2.051 487 E HA -0.227 4.203 4.350 0.134 0.000 0.192 487 E C 1.872 178.518 176.600 0.075 0.000 0.991 487 E CA 1.302 57.763 56.400 0.101 0.000 0.799 487 E CB 0.140 29.931 29.700 0.152 0.000 0.748 487 E HN 0.388 nan 8.360 nan 0.000 0.449 488 K N -0.340 120.110 120.400 0.083 0.000 2.367 488 K HA 0.120 4.521 4.320 0.134 0.000 0.194 488 K C 0.810 177.485 176.600 0.125 0.000 1.027 488 K CA 0.193 56.503 56.287 0.039 0.000 1.075 488 K CB 1.032 33.491 32.500 -0.067 0.000 0.845 488 K HN 0.086 nan 8.250 nan 0.000 0.529 489 G N 0.009 108.883 108.800 0.123 0.000 2.695 489 G HA2 0.016 4.056 3.960 0.134 0.000 0.213 489 G HA3 0.016 4.056 3.960 0.134 0.000 0.213 489 G C -1.274 173.767 174.900 0.236 0.000 1.406 489 G CA -0.360 44.829 45.100 0.149 0.000 1.049 489 G HN 0.106 nan 8.290 nan 0.000 0.573 490 Y N 0.580 120.972 120.300 0.153 0.000 2.383 490 Y HA 0.484 5.112 4.550 0.130 0.000 0.344 490 Y C 1.556 177.601 175.900 0.242 0.000 0.986 490 Y CA -0.393 57.822 58.100 0.192 0.000 1.175 490 Y CB 0.962 39.544 38.460 0.203 0.000 1.152 490 Y HN 0.394 nan 8.280 nan 0.000 0.511 491 R N 2.718 123.069 120.500 -0.248 0.000 2.342 491 R HA 0.209 4.630 4.340 0.134 0.000 0.204 491 R C -0.404 175.700 176.300 -0.327 0.000 0.882 491 R CA 0.068 56.063 56.100 -0.176 0.000 1.041 491 R CB 0.894 31.176 30.300 -0.030 0.000 1.188 491 R HN 0.533 nan 8.270 nan 0.000 0.598 492 E N 1.393 121.282 120.200 -0.518 0.000 2.290 492 E HA 0.180 4.610 4.350 0.134 0.000 0.274 492 E C -1.186 175.243 176.600 -0.286 0.000 0.889 492 E CA -0.506 55.723 56.400 -0.285 0.000 0.760 492 E CB 1.715 31.347 29.700 -0.113 0.000 1.206 492 E HN -0.083 nan 8.360 nan 0.000 0.419 493 K N 1.031 121.391 120.400 -0.066 0.000 2.511 493 K HA 0.077 4.478 4.320 0.134 0.000 0.280 493 K C 0.799 177.455 176.600 0.093 0.000 1.008 493 K CA 1.172 57.534 56.287 0.124 0.000 1.050 493 K CB 0.431 33.016 32.500 0.142 0.000 0.889 493 K HN 0.895 nan 8.250 nan 0.000 0.484 494 G N 1.828 110.716 108.800 0.147 0.000 2.179 494 G HA2 -0.320 3.720 3.960 0.134 0.000 0.260 494 G HA3 -0.320 3.720 3.960 0.134 0.000 0.260 494 G C 0.182 175.133 174.900 0.085 0.000 0.977 494 G CA 0.653 45.813 45.100 0.101 0.000 0.641 494 G HN 0.763 nan 8.290 nan 0.000 0.533 495 Q N 0.277 120.132 119.800 0.092 0.000 2.421 495 Q HA 0.657 5.078 4.340 0.134 0.000 0.255 495 Q C 0.599 176.652 176.000 0.089 0.000 1.013 495 Q CA -0.046 55.796 55.803 0.066 0.000 0.895 495 Q CB 0.918 29.675 28.738 0.032 0.000 1.271 495 Q HN 1.338 nan 8.270 nan 0.000 0.460 496 A N 3.562 126.412 122.820 0.049 0.000 2.511 496 A HA 0.265 4.665 4.320 0.134 0.000 0.242 496 A C -0.193 177.420 177.584 0.048 0.000 1.069 496 A CA -0.360 51.698 52.037 0.035 0.000 0.763 496 A CB -0.023 18.979 19.000 0.002 0.000 1.001 496 A HN 0.639 nan 8.150 nan 0.000 0.498 497 I N 2.907 123.505 120.570 0.047 0.000 2.312 497 I HA 0.129 4.380 4.170 0.134 0.000 0.290 497 I C 1.373 177.459 176.117 -0.052 0.000 1.008 497 I CA -0.122 61.209 61.300 0.052 0.000 1.226 497 I CB 0.800 38.855 38.000 0.092 0.000 1.371 497 I HN 0.997 nan 8.210 nan 0.000 0.468 498 E N 5.431 125.507 120.200 -0.207 0.000 2.435 498 E HA -0.113 4.317 4.350 0.134 0.000 0.195 498 E C -0.595 175.701 176.600 -0.506 0.000 1.029 498 E CA 0.591 56.752 56.400 -0.398 0.000 0.865 498 E CB -0.006 29.375 29.700 -0.533 0.000 0.833 498 E HN 0.477 nan 8.360 nan 0.000 0.510 499 Y N 1.967 122.262 120.300 -0.008 0.000 2.425 499 Y HA 0.234 4.864 4.550 0.133 0.000 0.347 499 Y C 0.529 176.423 175.900 -0.010 0.000 0.976 499 Y CA -0.949 57.143 58.100 -0.014 0.000 1.190 499 Y CB 1.274 39.723 38.460 -0.019 0.000 1.136 499 Y HN -0.128 nan 8.280 nan 0.000 0.517 500 S N 2.541 118.297 115.700 0.093 0.000 2.558 500 S HA 0.280 4.830 4.470 0.134 0.000 0.293 500 S C 1.362 175.998 174.600 0.060 0.000 1.292 500 S CA 0.997 59.229 58.200 0.054 0.000 1.063 500 S CB -0.184 63.036 63.200 0.033 0.000 0.831 500 S HN 1.273 nan 8.310 nan 0.000 0.499 501 G N 2.862 111.686 108.800 0.041 0.000 2.184 501 G HA2 -0.229 3.811 3.960 0.134 0.000 0.264 501 G HA3 -0.229 3.811 3.960 0.134 0.000 0.264 501 G C -0.155 174.762 174.900 0.029 0.000 0.975 501 G CA 0.407 45.526 45.100 0.031 0.000 0.642 501 G HN 0.703 nan 8.290 nan 0.000 0.536 502 L N 1.919 123.168 121.223 0.044 0.000 2.312 502 L HA 0.629 5.049 4.340 0.134 0.000 0.281 502 L C 1.427 178.306 176.870 0.015 0.000 1.070 502 L CA 0.421 55.276 54.840 0.026 0.000 0.805 502 L CB 1.498 43.584 42.059 0.045 0.000 1.174 502 L HN 0.394 nan 8.230 nan 0.000 0.434 503 T N -1.319 113.225 114.554 -0.016 0.000 2.754 503 T HA 0.176 4.606 4.350 0.134 0.000 0.286 503 T C 0.994 175.650 174.700 -0.075 0.000 0.997 503 T CA -0.417 61.667 62.100 -0.026 0.000 0.982 503 T CB 0.556 69.407 68.868 -0.029 0.000 1.027 503 T HN 0.670 nan 8.240 nan 0.000 0.529 504 E N 0.239 120.386 120.200 -0.088 0.000 2.058 504 E HA -0.133 4.297 4.350 0.134 0.000 0.194 504 E C 2.310 178.588 176.600 -0.537 0.000 0.997 504 E CA 1.758 57.997 56.400 -0.268 0.000 0.801 504 E CB -0.484 29.135 29.700 -0.136 0.000 0.746 504 E HN 0.742 nan 8.360 nan 0.000 0.450 505 T N 1.114 115.485 114.554 -0.306 0.000 2.788 505 T HA -0.178 4.252 4.350 0.134 0.000 0.268 505 T C 1.844 176.289 174.700 -0.425 0.000 1.044 505 T CA 1.192 63.106 62.100 -0.310 0.000 1.139 505 T CB -0.158 68.673 68.868 -0.062 0.000 0.867 505 T HN 0.179 nan 8.240 nan 0.000 0.454 506 Q N 0.115 119.747 119.800 -0.281 0.000 2.084 506 Q HA -0.052 4.368 4.340 0.134 0.000 0.202 506 Q C 2.265 178.131 176.000 -0.224 0.000 0.978 506 Q CA 1.032 56.691 55.803 -0.240 0.000 0.844 506 Q CB -0.308 28.352 28.738 -0.130 0.000 0.898 506 Q HN 0.294 nan 8.270 nan 0.000 0.426 507 L N 0.745 121.853 121.223 -0.192 0.000 2.141 507 L HA -0.152 4.269 4.340 0.134 0.000 0.209 507 L C 2.257 179.070 176.870 -0.094 0.000 1.094 507 L CA 1.689 56.472 54.840 -0.095 0.000 0.763 507 L CB -0.355 41.732 42.059 0.046 0.000 0.908 507 L HN 0.051 nan 8.230 nan 0.000 0.437 508 R N -0.803 119.556 120.500 -0.237 0.000 2.075 508 R HA -0.127 4.294 4.340 0.134 0.000 0.232 508 R C 2.180 178.438 176.300 -0.069 0.000 1.126 508 R CA 1.321 57.394 56.100 -0.044 0.000 0.963 508 R CB -0.318 29.826 30.300 -0.260 0.000 0.858 508 R HN 0.462 nan 8.270 nan 0.000 0.435 509 A N 0.708 123.262 122.820 -0.444 0.000 1.902 509 A HA -0.103 4.298 4.320 0.134 0.000 0.217 509 A C 2.348 179.945 177.584 0.022 0.000 1.181 509 A CA 1.668 53.533 52.037 -0.287 0.000 0.623 509 A CB -0.799 17.885 19.000 -0.526 0.000 0.818 509 A HN 0.531 nan 8.150 nan 0.000 0.443 510 A N -0.942 121.830 122.820 -0.079 0.000 1.902 510 A HA -0.100 4.301 4.320 0.134 0.000 0.217 510 A C 2.308 179.819 177.584 -0.121 0.000 1.181 510 A CA 2.351 54.332 52.037 -0.092 0.000 0.623 510 A CB -1.304 17.610 19.000 -0.142 0.000 0.818 510 A HN 0.440 nan 8.150 nan 0.000 0.443 511 T N -0.490 113.985 114.554 -0.131 0.000 2.708 511 T HA -0.188 4.243 4.350 0.134 0.000 0.266 511 T C 2.112 176.577 174.700 -0.391 0.000 1.037 511 T CA 1.824 63.764 62.100 -0.267 0.000 1.146 511 T CB -0.265 68.381 68.868 -0.370 0.000 0.865 511 T HN 0.599 nan 8.240 nan 0.000 0.435 512 Q N 0.679 120.315 119.800 -0.274 0.000 2.124 512 Q HA -0.028 4.393 4.340 0.134 0.000 0.202 512 Q C 2.064 177.846 176.000 -0.363 0.000 0.977 512 Q CA 1.143 56.816 55.803 -0.218 0.000 0.850 512 Q CB -0.618 28.255 28.738 0.224 0.000 0.901 512 Q HN 0.436 nan 8.270 nan 0.000 0.429 513 L N -0.129 120.948 121.223 -0.245 0.000 2.156 513 L HA 0.135 4.555 4.340 0.134 0.000 0.208 513 L C 2.001 178.772 176.870 -0.165 0.000 1.095 513 L CA 1.899 56.523 54.840 -0.362 0.000 0.770 513 L CB -0.936 40.779 42.059 -0.574 0.000 0.914 513 L HN 0.241 nan 8.230 nan 0.000 0.439 514 A N -0.254 122.479 122.820 -0.145 0.000 1.930 514 A HA -0.132 4.269 4.320 0.134 0.000 0.217 514 A C 2.149 179.790 177.584 0.094 0.000 1.175 514 A CA 1.657 53.663 52.037 -0.052 0.000 0.627 514 A CB -0.653 18.315 19.000 -0.053 0.000 0.815 514 A HN 0.399 nan 8.150 nan 0.000 0.443 515 I N -1.035 119.533 120.570 -0.005 0.000 2.127 515 I HA -0.244 4.006 4.170 0.134 0.000 0.241 515 I C 2.381 178.600 176.117 0.170 0.000 1.075 515 I CA 1.594 62.939 61.300 0.074 0.000 1.334 515 I CB -1.564 36.403 38.000 -0.055 0.000 1.040 515 I HN 0.381 nan 8.210 nan 0.000 0.405 516 Y N -0.002 120.350 120.300 0.086 0.000 2.274 516 Y HA -0.271 4.357 4.550 0.130 0.000 0.290 516 Y C 2.627 178.555 175.900 0.048 0.000 1.145 516 Y CA 0.629 58.777 58.100 0.079 0.000 1.203 516 Y CB -1.622 36.908 38.460 0.118 0.000 0.984 516 Y HN 0.205 nan 8.280 nan 0.000 0.533 517 Y N -0.627 119.675 120.300 0.005 0.000 2.102 517 Y HA -0.340 4.290 4.550 0.133 0.000 0.280 517 Y C 1.774 177.554 175.900 -0.200 0.000 1.178 517 Y CA 1.990 59.958 58.100 -0.220 0.000 1.146 517 Y CB -0.631 37.538 38.460 -0.485 0.000 0.968 517 Y HN 0.014 nan 8.280 nan 0.000 0.504 518 F N -1.104 118.960 119.950 0.190 0.000 2.446 518 F HA -0.016 4.591 4.527 0.132 0.000 0.292 518 F C 2.575 178.537 175.800 0.269 0.000 1.096 518 F CA 1.302 59.436 58.000 0.223 0.000 1.438 518 F CB -0.752 38.426 39.000 0.296 0.000 1.107 518 F HN 0.108 nan 8.300 nan 0.000 0.546 519 T N -3.690 111.062 114.554 0.329 0.000 3.009 519 T HA 0.020 4.451 4.350 0.134 0.000 0.258 519 T C 0.847 175.584 174.700 0.062 0.000 1.063 519 T CA 1.285 63.468 62.100 0.138 0.000 1.139 519 T CB -0.238 68.589 68.868 -0.069 0.000 0.890 519 T HN 0.103 nan 8.240 nan 0.000 0.471 520 D N 0.281 120.731 120.400 0.084 0.000 2.540 520 D HA 0.334 5.054 4.640 0.134 0.000 0.229 520 D C -0.123 176.172 176.300 -0.008 0.000 1.250 520 D CA -0.182 53.839 54.000 0.035 0.000 0.817 520 D CB 0.561 41.379 40.800 0.029 0.000 1.060 520 D HN 0.099 nan 8.370 nan 0.000 0.508 521 S N 0.628 116.277 115.700 -0.085 0.000 3.614 521 S HA -0.226 4.324 4.470 0.134 0.000 0.360 521 S C 0.597 175.066 174.600 -0.219 0.000 1.023 521 S CA 0.271 58.334 58.200 -0.228 0.000 1.114 521 S CB -1.639 61.459 63.200 -0.171 0.000 0.907 521 S HN 0.574 nan 8.310 nan 0.000 0.470 522 A N 0.849 123.571 122.820 -0.163 0.000 2.531 522 A HA 0.383 4.783 4.320 0.134 0.000 0.236 522 A C 0.625 178.078 177.584 -0.219 0.000 1.062 522 A CA 0.332 52.221 52.037 -0.247 0.000 0.760 522 A CB 0.289 19.250 19.000 -0.065 0.000 0.995 522 A HN 0.366 nan 8.150 nan 0.000 0.501 523 E N 1.481 121.516 120.200 -0.274 0.000 2.191 523 E HA 0.333 4.763 4.350 0.134 0.000 0.278 523 E C -0.521 176.007 176.600 -0.119 0.000 0.972 523 E CA -0.348 55.970 56.400 -0.136 0.000 0.804 523 E CB 1.438 31.054 29.700 -0.140 0.000 1.110 523 E HN 0.577 nan 8.360 nan 0.000 0.394 524 L N 2.945 124.141 121.223 -0.046 0.000 2.865 524 L HA 0.248 4.668 4.340 0.134 0.000 0.233 524 L C -0.064 176.762 176.870 -0.074 0.000 1.320 524 L CA -0.163 54.627 54.840 -0.084 0.000 1.225 524 L CB -0.122 41.865 42.059 -0.121 0.000 1.542 524 L HN 0.295 nan 8.230 nan 0.000 0.432 525 D N -0.425 119.933 120.400 -0.070 0.000 2.696 525 D HA 0.153 4.874 4.640 0.134 0.000 0.251 525 D C 0.892 177.172 176.300 -0.034 0.000 1.188 525 D CA -0.535 53.435 54.000 -0.050 0.000 0.876 525 D CB 1.784 42.555 40.800 -0.049 0.000 1.334 525 D HN -0.087 nan 8.370 nan 0.000 0.540 526 K N 2.322 122.711 120.400 -0.019 0.000 2.059 526 K HA -0.226 4.175 4.320 0.134 0.000 0.212 526 K C 1.284 177.889 176.600 0.007 0.000 1.050 526 K CA 1.939 58.227 56.287 0.001 0.000 0.927 526 K CB -0.026 32.474 32.500 0.000 0.000 0.714 526 K HN 0.540 nan 8.250 nan 0.000 0.447 527 D N -0.263 120.135 120.400 -0.004 0.000 2.194 527 D HA -0.077 4.643 4.640 0.134 0.000 0.204 527 D C 1.185 177.482 176.300 -0.005 0.000 0.964 527 D CA 0.858 54.858 54.000 -0.001 0.000 0.846 527 D CB 0.191 40.988 40.800 -0.005 0.000 0.962 527 D HN 0.233 nan 8.370 nan 0.000 0.490 528 K N -0.039 120.347 120.400 -0.024 0.000 2.365 528 K HA 0.032 4.432 4.320 0.134 0.000 0.199 528 K C 1.864 178.441 176.600 -0.039 0.000 1.045 528 K CA 0.270 56.531 56.287 -0.043 0.000 0.962 528 K CB 0.359 32.813 32.500 -0.077 0.000 0.759 528 K HN 0.228 nan 8.250 nan 0.000 0.469 529 L N 1.161 122.381 121.223 -0.005 0.000 2.592 529 L HA 0.020 4.440 4.340 0.134 0.000 0.227 529 L C 2.010 178.963 176.870 0.138 0.000 1.127 529 L CA 0.073 54.955 54.840 0.070 0.000 0.884 529 L CB -0.058 42.054 42.059 0.088 0.000 1.065 529 L HN 0.125 nan 8.230 nan 0.000 0.457 530 K N -0.483 119.965 120.400 0.080 0.000 2.218 530 K HA -0.233 4.167 4.320 0.134 0.000 0.205 530 K C 0.909 177.560 176.600 0.084 0.000 1.046 530 K CA 1.762 58.093 56.287 0.073 0.000 0.933 530 K CB -0.020 32.505 32.500 0.041 0.000 0.728 530 K HN 0.161 nan 8.250 nan 0.000 0.454 531 D N -0.650 119.810 120.400 0.099 0.000 2.599 531 D HA 0.023 4.744 4.640 0.134 0.000 0.249 531 D C -1.386 174.963 176.300 0.081 0.000 1.313 531 D CA -0.463 53.576 54.000 0.067 0.000 0.815 531 D CB 0.326 41.144 40.800 0.030 0.000 1.077 531 D HN 0.192 nan 8.370 nan 0.000 0.492 532 Y N 1.955 122.265 120.300 0.018 0.000 2.717 532 Y HA 0.193 4.826 4.550 0.138 0.000 0.329 532 Y C 0.094 176.109 175.900 0.191 0.000 1.017 532 Y CA -0.356 57.749 58.100 0.009 0.000 1.275 532 Y CB -0.514 38.008 38.460 0.104 0.000 1.109 532 Y HN 0.094 nan 8.280 nan 0.000 0.511 533 H N 3.564 122.589 119.070 -0.075 0.000 2.741 533 H HA -0.210 4.427 4.556 0.134 0.000 0.305 533 H C 1.430 176.685 175.328 -0.123 0.000 1.169 533 H CA 1.148 57.132 56.048 -0.106 0.000 1.144 533 H CB -1.377 28.292 29.762 -0.154 0.000 1.397 533 H HN 1.101 nan 8.280 nan 0.000 0.409 534 G N -1.155 107.631 108.800 -0.023 0.000 2.176 534 G HA2 -0.359 3.682 3.960 0.134 0.000 0.253 534 G HA3 -0.359 3.682 3.960 0.134 0.000 0.253 534 G C 0.780 175.620 174.900 -0.100 0.000 0.979 534 G CA 0.386 45.411 45.100 -0.125 0.000 0.641 534 G HN 0.415 nan 8.290 nan 0.000 0.530 535 F N 1.743 121.781 119.950 0.146 0.000 2.802 535 F HA 0.269 4.878 4.527 0.136 0.000 0.300 535 F C 2.543 178.409 175.800 0.109 0.000 1.168 535 F CA 1.076 59.176 58.000 0.166 0.000 1.433 535 F CB -0.066 39.097 39.000 0.272 0.000 1.115 535 F HN 0.231 nan 8.300 nan 0.000 0.582 536 G N -0.540 108.385 108.800 0.208 0.000 2.470 536 G HA2 -0.308 3.732 3.960 0.134 0.000 0.220 536 G HA3 -0.308 3.732 3.960 0.134 0.000 0.220 536 G C 1.247 176.196 174.900 0.082 0.000 1.121 536 G CA 1.029 46.203 45.100 0.124 0.000 0.766 536 G HN 0.345 nan 8.290 nan 0.000 0.553 537 D N -0.699 119.737 120.400 0.061 0.000 2.349 537 D HA 0.067 4.788 4.640 0.134 0.000 0.224 537 D C 1.284 177.608 176.300 0.040 0.000 1.029 537 D CA -0.324 53.693 54.000 0.029 0.000 0.879 537 D CB -0.160 40.634 40.800 -0.010 0.000 0.906 537 D HN 0.251 nan 8.370 nan 0.000 0.528 538 M N 1.384 121.037 119.600 0.090 0.000 2.184 538 M HA 0.116 4.677 4.480 0.134 0.000 0.351 538 M C -0.312 176.020 176.300 0.054 0.000 1.395 538 M CA -0.749 54.606 55.300 0.091 0.000 1.117 538 M CB 0.419 33.139 32.600 0.200 0.000 1.708 538 M HN -0.049 nan 8.290 nan 0.000 0.468 539 N N 3.450 122.164 118.700 0.023 0.000 2.354 539 N HA 0.034 4.854 4.740 0.134 0.000 0.246 539 N C 0.004 175.516 175.510 0.003 0.000 1.285 539 N CA -0.175 52.882 53.050 0.011 0.000 0.925 539 N CB 0.382 38.870 38.487 0.003 0.000 1.174 539 N HN 0.553 nan 8.380 nan 0.000 0.478 540 D N -0.172 120.227 120.400 -0.001 0.000 2.123 540 D HA -0.138 4.583 4.640 0.134 0.000 0.196 540 D C 1.502 177.788 176.300 -0.023 0.000 0.992 540 D CA 1.467 55.461 54.000 -0.010 0.000 0.833 540 D CB -0.411 40.384 40.800 -0.008 0.000 0.954 540 D HN 0.594 nan 8.370 nan 0.000 0.455 541 S N -0.079 115.608 115.700 -0.021 0.000 2.356 541 S HA -0.126 4.424 4.470 0.134 0.000 0.223 541 S C 2.132 176.699 174.600 -0.056 0.000 1.032 541 S CA 1.519 59.701 58.200 -0.030 0.000 1.005 541 S CB -0.459 62.731 63.200 -0.016 0.000 0.867 541 S HN 0.324 nan 8.310 nan 0.000 0.449 542 T N 2.733 117.257 114.554 -0.049 0.000 2.737 542 T HA -0.005 4.426 4.350 0.134 0.000 0.265 542 T C 1.795 176.447 174.700 -0.081 0.000 1.038 542 T CA 1.009 63.067 62.100 -0.070 0.000 1.144 542 T CB -0.497 68.341 68.868 -0.050 0.000 0.866 542 T HN 0.175 nan 8.240 nan 0.000 0.434 543 L N 1.800 122.993 121.223 -0.050 0.000 2.042 543 L HA -0.002 4.418 4.340 0.134 0.000 0.210 543 L C 2.607 179.417 176.870 -0.099 0.000 1.076 543 L CA 1.900 56.703 54.840 -0.062 0.000 0.749 543 L CB -1.154 40.885 42.059 -0.032 0.000 0.893 543 L HN 0.241 nan 8.230 nan 0.000 0.432 544 A N -1.248 121.517 122.820 -0.092 0.000 1.940 544 A HA -0.178 4.223 4.320 0.134 0.000 0.219 544 A C 2.273 179.758 177.584 -0.164 0.000 1.176 544 A CA 2.131 54.105 52.037 -0.105 0.000 0.631 544 A CB -1.095 17.859 19.000 -0.076 0.000 0.814 544 A HN 0.330 nan 8.150 nan 0.000 0.446 545 V N -0.442 119.338 119.914 -0.223 0.000 2.548 545 V HA -0.164 4.037 4.120 0.134 0.000 0.249 545 V C 2.990 178.897 176.094 -0.312 0.000 1.055 545 V CA 1.592 63.656 62.300 -0.393 0.000 1.065 545 V CB -1.038 30.462 31.823 -0.537 0.000 0.681 545 V HN 0.620 nan 8.190 nan 0.000 0.462 546 A N 0.053 122.742 122.820 -0.219 0.000 1.902 546 A HA -0.256 4.144 4.320 0.134 0.000 0.217 546 A C 2.272 179.730 177.584 -0.210 0.000 1.181 546 A CA 2.070 53.990 52.037 -0.194 0.000 0.623 546 A CB -0.405 18.494 19.000 -0.168 0.000 0.818 546 A HN 0.526 nan 8.150 nan 0.000 0.443 547 K N -0.425 119.855 120.400 -0.199 0.000 2.057 547 K HA 0.004 4.404 4.320 0.134 0.000 0.206 547 K C 1.731 178.230 176.600 -0.169 0.000 1.050 547 K CA 1.393 57.556 56.287 -0.207 0.000 0.935 547 K CB -0.334 32.068 32.500 -0.163 0.000 0.715 547 K HN 0.531 nan 8.250 nan 0.000 0.439 548 I N 1.040 121.520 120.570 -0.151 0.000 2.163 548 I HA -0.322 3.928 4.170 0.134 0.000 0.243 548 I C 2.062 178.155 176.117 -0.039 0.000 1.085 548 I CA 1.289 62.532 61.300 -0.095 0.000 1.347 548 I CB -0.261 37.661 38.000 -0.130 0.000 1.044 548 I HN 0.142 nan 8.210 nan 0.000 0.408 549 L N -0.275 120.899 121.223 -0.082 0.000 2.042 549 L HA -0.220 4.201 4.340 0.134 0.000 0.210 549 L C 2.563 179.468 176.870 0.059 0.000 1.076 549 L CA 1.145 55.996 54.840 0.019 0.000 0.749 549 L CB -0.638 41.404 42.059 -0.029 0.000 0.893 549 L HN 0.115 nan 8.230 nan 0.000 0.432 550 V N -0.258 119.607 119.914 -0.081 0.000 2.323 550 V HA -0.227 3.973 4.120 0.134 0.000 0.244 550 V C 2.349 178.379 176.094 -0.107 0.000 1.041 550 V CA 1.600 63.806 62.300 -0.156 0.000 1.025 550 V CB -0.382 31.048 31.823 -0.656 0.000 0.656 550 V HN 0.434 nan 8.190 nan 0.000 0.451 551 E N -0.743 119.389 120.200 -0.113 0.000 2.097 551 E HA -0.296 4.134 4.350 0.134 0.000 0.196 551 E C 2.104 178.719 176.600 0.024 0.000 1.000 551 E CA 1.988 58.357 56.400 -0.052 0.000 0.804 551 E CB -0.301 29.379 29.700 -0.034 0.000 0.740 551 E HN 0.748 nan 8.360 nan 0.000 0.454 552 Y N 1.250 121.529 120.300 -0.035 0.000 2.145 552 Y HA -0.197 4.433 4.550 0.133 0.000 0.286 552 Y C 2.238 178.136 175.900 -0.003 0.000 1.145 552 Y CA 1.313 59.409 58.100 -0.007 0.000 1.148 552 Y CB -0.676 37.789 38.460 0.009 0.000 0.981 552 Y HN -0.016 nan 8.280 nan 0.000 0.507 553 A N 0.386 123.104 122.820 -0.170 0.000 1.903 553 A HA -0.327 4.073 4.320 0.134 0.000 0.219 553 A C 2.160 179.587 177.584 -0.261 0.000 1.191 553 A CA 2.320 54.195 52.037 -0.269 0.000 0.638 553 A CB -0.946 17.980 19.000 -0.122 0.000 0.823 553 A HN 0.700 nan 8.150 nan 0.000 0.451 554 Q N -0.120 119.572 119.800 -0.181 0.000 2.291 554 Q HA -0.083 4.338 4.340 0.134 0.000 0.205 554 Q C 0.336 176.305 176.000 -0.051 0.000 0.970 554 Q CA 0.699 56.418 55.803 -0.140 0.000 0.876 554 Q CB -0.216 28.482 28.738 -0.067 0.000 0.935 554 Q HN 0.937 nan 8.270 nan 0.000 0.455 555 D N -1.522 118.821 120.400 -0.095 0.000 2.384 555 D HA -0.002 4.718 4.640 0.134 0.000 0.244 555 D C 0.343 176.603 176.300 -0.066 0.000 1.251 555 D CA -0.066 53.899 54.000 -0.058 0.000 0.961 555 D CB 0.640 41.421 40.800 -0.031 0.000 1.116 555 D HN -0.283 nan 8.370 nan 0.000 0.484 556 S N -0.919 114.761 115.700 -0.034 0.000 2.522 556 S HA -0.010 4.541 4.470 0.134 0.000 0.227 556 S C 0.403 174.975 174.600 -0.047 0.000 0.986 556 S CA -0.338 57.843 58.200 -0.031 0.000 0.929 556 S CB -0.638 62.555 63.200 -0.011 0.000 0.769 556 S HN 0.398 nan 8.310 nan 0.000 0.529 557 N N 3.223 121.889 118.700 -0.057 0.000 2.395 557 N HA 0.109 4.929 4.740 0.134 0.000 0.246 557 N C -2.766 172.699 175.510 -0.075 0.000 1.246 557 N CA -0.452 52.575 53.050 -0.037 0.000 0.879 557 N CB 0.112 38.613 38.487 0.023 0.000 1.098 557 N HN 0.151 nan 8.380 nan 0.000 0.444 558 P HA 0.322 nan 4.420 nan 0.000 0.281 558 P C -2.577 174.700 177.300 -0.037 0.000 1.249 558 P CA -1.470 61.600 63.100 -0.051 0.000 0.810 558 P CB -0.122 31.559 31.700 -0.033 0.000 1.008 559 P HA 0.075 nan 4.420 nan 0.000 0.264 559 P C 0.715 178.012 177.300 -0.004 0.000 1.193 559 P CA 0.227 63.310 63.100 -0.028 0.000 0.763 559 P CB 0.259 31.917 31.700 -0.069 0.000 0.810 560 Q N 1.502 121.324 119.800 0.037 0.000 2.389 560 Q HA 0.096 4.516 4.340 0.134 0.000 0.204 560 Q C 0.535 176.530 176.000 -0.009 0.000 0.944 560 Q CA 0.615 56.431 55.803 0.022 0.000 0.908 560 Q CB -0.021 28.745 28.738 0.046 0.000 1.002 560 Q HN 0.528 nan 8.270 nan 0.000 0.493 561 L N 1.038 122.248 121.223 -0.023 0.000 2.350 561 L HA 0.152 4.572 4.340 0.134 0.000 0.275 561 L C 1.657 178.451 176.870 -0.128 0.000 1.099 561 L CA -0.112 54.689 54.840 -0.064 0.000 0.808 561 L CB 1.204 43.230 42.059 -0.055 0.000 1.149 561 L HN 0.048 nan 8.230 nan 0.000 0.442 562 T N -2.644 111.794 114.554 -0.194 0.000 3.009 562 T HA 0.124 4.555 4.350 0.134 0.000 0.258 562 T C 0.410 174.847 174.700 -0.438 0.000 1.063 562 T CA 0.333 62.278 62.100 -0.258 0.000 1.139 562 T CB 0.302 69.040 68.868 -0.216 0.000 0.890 562 T HN 0.558 nan 8.240 nan 0.000 0.471 563 D N -0.548 119.464 120.400 -0.646 0.000 2.683 563 D HA 0.510 5.231 4.640 0.134 0.000 0.246 563 D C -1.696 174.171 176.300 -0.720 0.000 1.238 563 D CA -0.535 52.867 54.000 -0.998 0.000 0.759 563 D CB 2.259 41.797 40.800 -2.103 0.000 1.349 563 D HN 0.164 nan 8.370 nan 0.000 0.426 564 L N 1.430 122.421 121.223 -0.386 0.000 2.493 564 L HA 0.260 4.680 4.340 0.134 0.000 0.265 564 L C -0.777 176.278 176.870 0.308 0.000 0.954 564 L CA -0.928 53.965 54.840 0.088 0.000 0.844 564 L CB 2.350 44.443 42.059 0.057 0.000 1.302 564 L HN 0.233 nan 8.230 nan 0.000 0.405 565 D N 1.973 122.648 120.400 0.458 0.000 2.449 565 D HA 0.201 4.922 4.640 0.134 0.000 0.236 565 D C -0.819 175.505 176.300 0.041 0.000 1.149 565 D CA 0.858 55.019 54.000 0.268 0.000 0.878 565 D CB 1.098 41.941 40.800 0.072 0.000 1.198 565 D HN 0.161 nan 8.370 nan 0.000 0.446 566 F N 0.820 120.537 119.950 -0.388 0.000 2.599 566 F HA 0.524 5.138 4.527 0.144 0.000 0.311 566 F C -1.555 173.877 175.800 -0.614 0.000 1.076 566 F CA -0.914 56.844 58.000 -0.403 0.000 0.937 566 F CB 1.378 40.192 39.000 -0.310 0.000 1.282 566 F HN 0.122 nan 8.300 nan 0.000 0.460 567 F N 5.638 125.257 119.950 -0.551 0.000 2.539 567 F HA 0.601 5.220 4.527 0.153 0.000 0.318 567 F C -0.765 174.915 175.800 -0.200 0.000 1.135 567 F CA -0.736 57.123 58.000 -0.233 0.000 0.915 567 F CB 1.835 40.659 39.000 -0.293 0.000 1.176 567 F HN 0.130 nan 8.300 nan 0.000 0.440 568 I N 5.185 125.908 120.570 0.255 0.000 2.404 568 I HA 0.411 4.661 4.170 0.134 0.000 0.293 568 I C -2.385 173.936 176.117 0.341 0.000 0.992 568 I CA -2.251 59.203 61.300 0.256 0.000 1.149 568 I CB 2.209 40.340 38.000 0.218 0.000 1.315 568 I HN 0.255 nan 8.210 nan 0.000 0.446 569 P HA 0.124 nan 4.420 nan 0.000 0.276 569 P C -0.609 176.626 177.300 -0.108 0.000 1.244 569 P CA -0.423 62.483 63.100 -0.323 0.000 0.801 569 P CB 0.649 32.226 31.700 -0.206 0.000 1.006 570 N N 0.471 118.987 118.700 -0.306 0.000 2.322 570 N HA 0.010 4.830 4.740 0.134 0.000 0.216 570 N C -0.450 174.884 175.510 -0.295 0.000 1.144 570 N CA -0.077 52.697 53.050 -0.460 0.000 0.830 570 N CB -0.697 37.416 38.487 -0.624 0.000 1.034 570 N HN 0.249 nan 8.380 nan 0.000 0.484 571 N N 0.711 119.315 118.700 -0.159 0.000 2.478 571 N HA 0.068 4.888 4.740 0.134 0.000 0.291 571 N C -0.404 175.190 175.510 0.141 0.000 1.090 571 N CA -0.417 52.630 53.050 -0.004 0.000 0.911 571 N CB 1.072 39.572 38.487 0.022 0.000 1.546 571 N HN 0.150 nan 8.380 nan 0.000 0.500 572 N N 2.701 121.469 118.700 0.113 0.000 2.609 572 N HA -0.063 4.757 4.740 0.134 0.000 0.190 572 N C 0.547 176.137 175.510 0.134 0.000 1.157 572 N CA 0.875 54.004 53.050 0.132 0.000 0.918 572 N CB 0.128 38.671 38.487 0.093 0.000 0.978 572 N HN 0.512 nan 8.380 nan 0.000 0.448 573 K N -1.079 119.410 120.400 0.149 0.000 2.418 573 K HA 0.024 4.424 4.320 0.134 0.000 0.195 573 K C -0.453 176.123 176.600 -0.039 0.000 1.035 573 K CA 0.351 56.666 56.287 0.046 0.000 1.003 573 K CB 0.024 32.520 32.500 -0.008 0.000 0.793 573 K HN 0.224 nan 8.250 nan 0.000 0.494 574 Y N 1.880 122.207 120.300 0.045 0.000 2.387 574 Y HA 0.088 4.707 4.550 0.115 0.000 0.330 574 Y C 0.483 176.438 175.900 0.091 0.000 1.133 574 Y CA -1.140 56.993 58.100 0.054 0.000 1.152 574 Y CB 1.007 39.486 38.460 0.031 0.000 1.215 574 Y HN 0.015 nan 8.280 nan 0.000 0.466 575 Q N 0.591 120.515 119.800 0.206 0.000 2.368 575 Q HA 0.475 4.895 4.340 0.134 0.000 0.237 575 Q C -0.498 175.643 176.000 0.235 0.000 0.987 575 Q CA -0.713 55.205 55.803 0.191 0.000 0.896 575 Q CB 1.038 29.852 28.738 0.127 0.000 1.241 575 Q HN 0.529 nan 8.270 nan 0.000 0.485 576 S N 0.811 116.649 115.700 0.229 0.000 2.645 576 S HA 0.533 5.084 4.470 0.134 0.000 0.266 576 S C -0.366 174.203 174.600 -0.053 0.000 1.258 576 S CA -0.688 57.550 58.200 0.064 0.000 0.990 576 S CB 0.369 63.584 63.200 0.024 0.000 0.967 576 S HN 0.471 nan 8.310 nan 0.000 0.556 577 L N 2.130 123.081 121.223 -0.454 0.000 2.439 577 L HA 0.529 4.950 4.340 0.134 0.000 0.270 577 L C -1.092 175.529 176.870 -0.416 0.000 0.972 577 L CA -0.655 54.031 54.840 -0.256 0.000 0.836 577 L CB 1.617 43.547 42.059 -0.215 0.000 1.255 577 L HN 0.451 nan 8.230 nan 0.000 0.404 578 I N 2.121 122.705 120.570 0.024 0.000 2.353 578 I HA 0.678 4.928 4.170 0.134 0.000 0.293 578 I C 0.608 176.897 176.117 0.287 0.000 0.992 578 I CA 0.186 61.622 61.300 0.227 0.000 1.268 578 I CB 1.530 39.819 38.000 0.482 0.000 1.387 578 I HN 0.544 nan 8.210 nan 0.000 0.478 579 G N 3.501 112.474 108.800 0.288 0.000 2.535 579 G HA2 0.443 4.484 3.960 0.134 0.000 0.303 579 G HA3 0.443 4.484 3.960 0.134 0.000 0.303 579 G C 0.302 175.365 174.900 0.270 0.000 1.237 579 G CA 0.229 45.509 45.100 0.300 0.000 0.986 579 G HN 0.715 nan 8.290 nan 0.000 0.494 580 T N -3.156 111.532 114.554 0.224 0.000 3.040 580 T HA 0.337 4.767 4.350 0.134 0.000 0.266 580 T C 0.508 175.312 174.700 0.173 0.000 1.005 580 T CA -0.029 62.188 62.100 0.195 0.000 0.906 580 T CB 0.407 69.362 68.868 0.146 0.000 1.082 580 T HN 0.332 nan 8.240 nan 0.000 0.531 581 Q N -0.124 119.810 119.800 0.223 0.000 2.892 581 Q HA 0.428 4.848 4.340 0.134 0.000 0.307 581 Q C -1.777 174.418 176.000 0.325 0.000 1.039 581 Q CA -0.827 55.109 55.803 0.221 0.000 0.792 581 Q CB 2.094 30.963 28.738 0.220 0.000 1.504 581 Q HN 0.549 nan 8.270 nan 0.000 0.487 582 W N 1.495 122.740 121.300 -0.091 0.000 2.728 582 W HA 0.366 5.105 4.660 0.132 0.000 0.324 582 W C -1.521 174.832 176.519 -0.277 0.000 1.012 582 W CA -0.314 56.985 57.345 -0.076 0.000 1.279 582 W CB 0.755 30.178 29.460 -0.062 0.000 1.289 582 W HN 0.703 nan 8.180 nan 0.000 0.418 583 H N 6.333 125.174 119.070 -0.381 0.000 2.645 583 H HA 0.229 4.867 4.556 0.137 0.000 0.257 583 H C -1.693 173.234 175.328 -0.668 0.000 1.269 583 H CA -1.570 54.223 56.048 -0.424 0.000 1.409 583 H CB 1.117 30.818 29.762 -0.102 0.000 1.434 583 H HN 0.159 nan 8.280 nan 0.000 0.505 584 P HA -0.039 nan 4.420 nan 0.000 0.241 584 P C 0.471 177.564 177.300 -0.345 0.000 1.191 584 P CA 0.422 63.031 63.100 -0.819 0.000 0.771 584 P CB 0.717 31.958 31.700 -0.765 0.000 0.929 585 E N 0.860 120.926 120.200 -0.224 0.000 2.058 585 E HA -0.166 4.264 4.350 0.134 0.000 0.194 585 E C 1.260 177.804 176.600 -0.093 0.000 0.997 585 E CA 1.370 57.701 56.400 -0.115 0.000 0.801 585 E CB -0.891 28.775 29.700 -0.057 0.000 0.746 585 E HN 0.272 nan 8.360 nan 0.000 0.450 586 D N -0.132 120.219 120.400 -0.081 0.000 2.340 586 D HA 0.104 4.825 4.640 0.134 0.000 0.217 586 D C -0.144 176.085 176.300 -0.118 0.000 1.081 586 D CA 0.039 53.999 54.000 -0.067 0.000 0.842 586 D CB 0.190 40.980 40.800 -0.016 0.000 0.934 586 D HN 0.144 nan 8.370 nan 0.000 0.511 587 L N 1.219 122.332 121.223 -0.184 0.000 2.326 587 L HA 0.328 4.748 4.340 0.134 0.000 0.278 587 L C 0.435 177.227 176.870 -0.130 0.000 1.092 587 L CA -0.686 54.030 54.840 -0.207 0.000 0.810 587 L CB 1.443 43.343 42.059 -0.265 0.000 1.153 587 L HN -0.200 nan 8.230 nan 0.000 0.439 588 V N -1.053 118.795 119.914 -0.110 0.000 3.074 588 V HA 0.486 4.686 4.120 0.134 0.000 0.314 588 V C -0.478 175.563 176.094 -0.088 0.000 1.117 588 V CA -1.001 61.246 62.300 -0.087 0.000 1.014 588 V CB 2.208 33.984 31.823 -0.077 0.000 1.057 588 V HN 0.619 nan 8.190 nan 0.000 0.438 589 D N 2.698 123.043 120.400 -0.091 0.000 2.390 589 D HA 0.336 5.056 4.640 0.134 0.000 0.249 589 D C -0.648 175.581 176.300 -0.118 0.000 1.144 589 D CA 0.277 54.213 54.000 -0.107 0.000 0.880 589 D CB 1.477 42.203 40.800 -0.124 0.000 1.182 589 D HN 0.335 nan 8.370 nan 0.000 0.451 590 I N 3.274 123.778 120.570 -0.109 0.000 2.441 590 I HA 0.254 4.504 4.170 0.134 0.000 0.295 590 I C 0.254 176.285 176.117 -0.143 0.000 0.994 590 I CA -0.951 60.291 61.300 -0.096 0.000 1.144 590 I CB 1.548 39.537 38.000 -0.017 0.000 1.314 590 I HN 0.166 nan 8.210 nan 0.000 0.445 591 I N 5.759 126.214 120.570 -0.192 0.000 2.297 591 I HA 0.324 4.574 4.170 0.134 0.000 0.291 591 I C 0.517 176.607 176.117 -0.045 0.000 1.033 591 I CA -0.406 60.759 61.300 -0.225 0.000 1.253 591 I CB 0.314 38.040 38.000 -0.457 0.000 1.396 591 I HN 0.433 nan 8.210 nan 0.000 0.476 592 R N 6.243 126.753 120.500 0.018 0.000 2.346 592 R HA 0.597 5.018 4.340 0.134 0.000 0.311 592 R C -0.634 175.742 176.300 0.127 0.000 0.983 592 R CA -0.509 55.673 56.100 0.136 0.000 0.880 592 R CB 1.677 32.056 30.300 0.132 0.000 1.100 592 R HN 0.583 nan 8.270 nan 0.000 0.453 593 M N 2.966 122.662 119.600 0.161 0.000 2.321 593 M HA 0.332 4.893 4.480 0.134 0.000 0.315 593 M C -1.324 175.075 176.300 0.166 0.000 1.052 593 M CA -0.388 54.991 55.300 0.132 0.000 0.936 593 M CB 1.823 34.480 32.600 0.095 0.000 1.639 593 M HN 0.514 nan 8.290 nan 0.000 0.433 594 E N 3.153 123.442 120.200 0.149 0.000 2.165 594 E HA 0.303 4.733 4.350 0.134 0.000 0.266 594 E C -1.620 175.047 176.600 0.111 0.000 0.889 594 E CA -0.683 55.819 56.400 0.170 0.000 0.756 594 E CB 1.732 31.548 29.700 0.194 0.000 1.131 594 E HN 0.635 nan 8.360 nan 0.000 0.411 595 D N 2.033 122.476 120.400 0.073 0.000 2.264 595 D HA 0.211 4.931 4.640 0.134 0.000 0.249 595 D C -0.362 176.052 176.300 0.190 0.000 1.070 595 D CA -0.135 53.911 54.000 0.076 0.000 0.912 595 D CB 1.184 41.924 40.800 -0.100 0.000 1.193 595 D HN 0.106 nan 8.370 nan 0.000 0.427 596 K N 0.893 121.431 120.400 0.230 0.000 2.316 596 K HA 0.441 4.842 4.320 0.134 0.000 0.251 596 K C -1.233 175.484 176.600 0.196 0.000 0.934 596 K CA -0.967 55.437 56.287 0.194 0.000 0.802 596 K CB 0.908 33.471 32.500 0.104 0.000 1.171 596 K HN 0.246 nan 8.250 nan 0.000 0.426 597 K N 2.111 122.546 120.400 0.059 0.000 2.182 597 K HA 0.227 4.627 4.320 0.134 0.000 0.262 597 K C -0.735 175.817 176.600 -0.080 0.000 0.957 597 K CA -1.045 55.149 56.287 -0.155 0.000 0.842 597 K CB 1.673 33.924 32.500 -0.414 0.000 1.099 597 K HN 0.438 nan 8.250 nan 0.000 0.438 598 E N 2.323 122.480 120.200 -0.071 0.000 2.373 598 E HA -0.035 4.395 4.350 0.134 0.000 0.267 598 E C 0.438 177.004 176.600 -0.056 0.000 1.032 598 E CA -0.266 56.111 56.400 -0.040 0.000 0.889 598 E CB 1.407 31.095 29.700 -0.020 0.000 0.984 598 E HN 0.440 nan 8.360 nan 0.000 0.425 599 V N 5.083 124.977 119.914 -0.033 0.000 2.427 599 V HA 0.061 4.262 4.120 0.134 0.000 0.248 599 V C 0.838 176.913 176.094 -0.032 0.000 1.051 599 V CA 1.244 63.523 62.300 -0.035 0.000 1.048 599 V CB -0.108 31.703 31.823 -0.019 0.000 0.666 599 V HN 0.647 nan 8.190 nan 0.000 0.456 600 I N 2.522 123.082 120.570 -0.017 0.000 2.312 600 I HA 0.342 4.592 4.170 0.134 0.000 0.290 600 I C -1.934 174.170 176.117 -0.023 0.000 1.008 600 I CA -1.529 59.764 61.300 -0.011 0.000 1.226 600 I CB 1.642 39.653 38.000 0.019 0.000 1.371 600 I HN 0.199 nan 8.210 nan 0.000 0.468 601 P HA 0.114 nan 4.420 nan 0.000 0.263 601 P C 0.053 177.301 177.300 -0.087 0.000 1.448 601 P CA 0.039 63.100 63.100 -0.065 0.000 0.983 601 P CB 0.230 31.884 31.700 -0.077 0.000 1.481 602 V N 1.762 121.620 119.914 -0.095 0.000 2.287 602 V HA 0.087 4.287 4.120 0.134 0.000 0.246 602 V C 0.969 176.818 176.094 -0.409 0.000 1.165 602 V CA 0.207 62.393 62.300 -0.189 0.000 1.088 602 V CB -0.916 30.828 31.823 -0.132 0.000 1.242 602 V HN 0.261 nan 8.190 nan 0.000 0.497 603 T N 2.099 116.449 114.554 -0.340 0.000 2.909 603 T HA 0.538 4.969 4.350 0.134 0.000 0.286 603 T C -0.177 174.277 174.700 -0.409 0.000 1.002 603 T CA -0.642 61.269 62.100 -0.315 0.000 1.074 603 T CB 1.360 70.150 68.868 -0.129 0.000 0.984 603 T HN 0.619 nan 8.240 nan 0.000 0.495 604 H N 1.267 120.328 119.070 -0.014 0.000 2.771 604 H HA 0.527 5.163 4.556 0.134 0.000 0.344 604 H C -0.375 174.934 175.328 -0.031 0.000 1.260 604 H CA -1.148 54.909 56.048 0.015 0.000 1.276 604 H CB 1.370 31.199 29.762 0.112 0.000 1.881 604 H HN 0.532 nan 8.280 nan 0.000 0.615 605 N N 0.966 119.760 118.700 0.156 0.000 2.296 605 N HA 0.242 5.063 4.740 0.134 0.000 0.294 605 N C -1.282 174.280 175.510 0.088 0.000 1.033 605 N CA -0.634 52.455 53.050 0.064 0.000 0.839 605 N CB 2.887 41.400 38.487 0.044 0.000 1.395 605 N HN 0.283 nan 8.380 nan 0.000 0.479 606 L N 1.398 122.646 121.223 0.043 0.000 2.329 606 L HA 0.651 5.071 4.340 0.134 0.000 0.279 606 L C -0.615 176.251 176.870 -0.007 0.000 1.014 606 L CA -0.113 54.758 54.840 0.051 0.000 0.814 606 L CB 1.641 43.745 42.059 0.075 0.000 1.257 606 L HN 0.513 nan 8.230 nan 0.000 0.424 607 T N 5.064 119.598 114.554 -0.033 0.000 2.848 607 T HA 0.674 5.105 4.350 0.134 0.000 0.285 607 T C -0.801 173.841 174.700 -0.097 0.000 0.995 607 T CA -0.426 61.640 62.100 -0.057 0.000 0.970 607 T CB 1.400 70.243 68.868 -0.040 0.000 0.976 607 T HN 0.340 nan 8.240 nan 0.000 0.441 608 L N 3.108 124.251 121.223 -0.134 0.000 2.329 608 L HA 0.650 5.071 4.340 0.134 0.000 0.279 608 L C 0.274 177.036 176.870 -0.181 0.000 1.014 608 L CA -0.426 54.294 54.840 -0.200 0.000 0.814 608 L CB 1.398 43.226 42.059 -0.384 0.000 1.257 608 L HN 0.516 nan 8.230 nan 0.000 0.424 609 R N 1.757 122.183 120.500 -0.123 0.000 2.744 609 R HA 0.674 5.094 4.340 0.134 0.000 0.279 609 R C -1.215 175.072 176.300 -0.022 0.000 0.977 609 R CA -1.228 54.821 56.100 -0.085 0.000 0.906 609 R CB 2.380 32.646 30.300 -0.056 0.000 1.197 609 R HN 0.202 nan 8.270 nan 0.000 0.463 610 K N 1.210 121.596 120.400 -0.023 0.000 2.292 610 K HA 0.376 4.776 4.320 0.134 0.000 0.257 610 K C -1.336 175.258 176.600 -0.011 0.000 0.940 610 K CA -0.369 55.929 56.287 0.019 0.000 0.811 610 K CB 1.733 34.254 32.500 0.035 0.000 1.120 610 K HN 0.708 nan 8.250 nan 0.000 0.428 611 T N 0.348 114.921 114.554 0.032 0.000 2.848 611 T HA 0.554 4.985 4.350 0.134 0.000 0.285 611 T C -0.687 174.093 174.700 0.134 0.000 0.995 611 T CA -0.901 61.307 62.100 0.179 0.000 0.970 611 T CB 1.229 70.180 68.868 0.139 0.000 0.976 611 T HN 0.154 nan 8.240 nan 0.000 0.441 612 V N 3.879 123.928 119.914 0.225 0.000 2.407 612 V HA 0.705 4.905 4.120 0.134 0.000 0.278 612 V C 0.825 176.910 176.094 -0.015 0.000 1.037 612 V CA -0.510 61.798 62.300 0.014 0.000 0.900 612 V CB 1.078 32.906 31.823 0.008 0.000 0.983 612 V HN 1.235 nan 8.190 nan 0.000 0.459 613 T N 1.007 115.589 114.554 0.048 0.000 2.916 613 T HA 0.906 5.336 4.350 0.134 0.000 0.292 613 T C 0.016 174.751 174.700 0.058 0.000 1.064 613 T CA -0.114 62.007 62.100 0.036 0.000 1.011 613 T CB 1.814 70.709 68.868 0.046 0.000 1.152 613 T HN 1.989 nan 8.240 nan 0.000 0.510 614 G N 0.023 108.841 108.800 0.031 0.000 2.699 614 G HA2 -0.062 3.979 3.960 0.134 0.000 0.686 614 G HA3 -0.062 3.979 3.960 0.134 0.000 0.686 614 G C 0.101 175.010 174.900 0.014 0.000 1.301 614 G CA -0.302 44.814 45.100 0.026 0.000 0.816 614 G HN 0.987 nan 8.290 nan 0.000 0.595 615 L N 0.685 121.912 121.223 0.007 0.000 2.217 615 L HA 0.233 4.653 4.340 0.134 0.000 0.211 615 L C 2.883 179.756 176.870 0.004 0.000 1.107 615 L CA 2.145 56.987 54.840 0.002 0.000 0.783 615 L CB -0.140 41.919 42.059 -0.001 0.000 0.919 615 L HN 0.994 nan 8.230 nan 0.000 0.442 616 A N -0.437 122.384 122.820 0.002 0.000 2.379 616 A HA 0.373 4.773 4.320 0.134 0.000 0.236 616 A C 1.089 178.685 177.584 0.020 0.000 1.272 616 A CA 0.169 52.202 52.037 -0.007 0.000 0.886 616 A CB -0.606 18.370 19.000 -0.039 0.000 0.962 616 A HN 0.236 nan 8.150 nan 0.000 0.504 617 G N 0.005 108.850 108.800 0.075 0.000 2.355 617 G HA2 0.373 4.413 3.960 0.134 0.000 0.276 617 G HA3 0.373 4.413 3.960 0.134 0.000 0.276 617 G C -0.684 174.320 174.900 0.173 0.000 1.198 617 G CA -0.229 44.997 45.100 0.209 0.000 0.876 617 G HN 0.232 nan 8.290 nan 0.000 0.478 618 D N 1.831 122.396 120.400 0.274 0.000 2.312 618 D HA 0.117 4.838 4.640 0.134 0.000 0.252 618 D C 0.822 177.227 176.300 0.176 0.000 1.150 618 D CA -0.413 53.697 54.000 0.184 0.000 0.870 618 D CB 0.841 41.751 40.800 0.183 0.000 1.153 618 D HN 0.296 nan 8.370 nan 0.000 0.457 619 R N 1.948 122.505 120.500 0.095 0.000 2.334 619 R HA 0.048 4.468 4.340 0.134 0.000 0.216 619 R C 1.165 177.554 176.300 0.149 0.000 0.905 619 R CA 0.201 56.360 56.100 0.097 0.000 1.064 619 R CB 0.186 30.480 30.300 -0.010 0.000 1.046 619 R HN 0.425 nan 8.270 nan 0.000 0.508 620 T N -2.592 112.027 114.554 0.107 0.000 3.040 620 T HA 0.162 4.593 4.350 0.134 0.000 0.266 620 T C 0.606 175.332 174.700 0.043 0.000 1.005 620 T CA -0.401 61.744 62.100 0.076 0.000 0.906 620 T CB 0.570 69.467 68.868 0.048 0.000 1.082 620 T HN -0.027 nan 8.240 nan 0.000 0.531 621 K N 2.274 122.697 120.400 0.039 0.000 2.379 621 K HA 0.080 4.481 4.320 0.134 0.000 0.284 621 K C -0.903 175.628 176.600 -0.115 0.000 1.044 621 K CA -0.366 55.861 56.287 -0.100 0.000 0.974 621 K CB 0.259 32.607 32.500 -0.252 0.000 0.962 621 K HN -0.033 nan 8.250 nan 0.000 0.474 622 D N 4.831 125.123 120.400 -0.181 0.000 2.348 622 D HA 0.037 4.758 4.640 0.134 0.000 0.259 622 D C -0.528 175.485 176.300 -0.478 0.000 1.296 622 D CA 0.275 54.124 54.000 -0.252 0.000 0.931 622 D CB -0.025 40.615 40.800 -0.265 0.000 1.067 622 D HN 0.319 nan 8.370 nan 0.000 0.503 623 F N 1.404 121.140 119.950 -0.358 0.000 2.399 623 F HA 0.177 4.784 4.527 0.134 0.000 0.342 623 F C 1.110 176.494 175.800 -0.692 0.000 1.106 623 F CA -0.105 57.610 58.000 -0.476 0.000 1.196 623 F CB 0.797 39.530 39.000 -0.445 0.000 1.163 623 F HN 0.270 nan 8.300 nan 0.000 0.547 624 H N 2.177 121.006 119.070 -0.401 0.000 2.495 624 H HA 0.481 5.118 4.556 0.134 0.000 0.348 624 H C -1.187 173.757 175.328 -0.639 0.000 1.113 624 H CA -0.561 55.279 56.048 -0.347 0.000 1.195 624 H CB 1.198 30.849 29.762 -0.186 0.000 1.521 624 H HN 0.341 nan 8.280 nan 0.000 0.509 625 F N 0.655 120.622 119.950 0.029 0.000 2.532 625 F HA 0.281 4.888 4.527 0.134 0.000 0.321 625 F C 0.177 175.987 175.800 0.018 0.000 1.089 625 F CA -0.823 57.149 58.000 -0.046 0.000 0.926 625 F CB 1.858 40.783 39.000 -0.124 0.000 1.168 625 F HN 0.469 nan 8.300 nan 0.000 0.459 626 E N 3.834 124.144 120.200 0.183 0.000 2.145 626 E HA 0.507 4.937 4.350 0.134 0.000 0.262 626 E C -1.289 175.431 176.600 0.199 0.000 0.883 626 E CA -0.355 56.137 56.400 0.153 0.000 0.748 626 E CB 0.877 30.636 29.700 0.099 0.000 1.140 626 E HN 0.554 nan 8.360 nan 0.000 0.417 627 I N 3.623 124.328 120.570 0.225 0.000 2.359 627 I HA 0.286 4.536 4.170 0.134 0.000 0.294 627 I C 0.094 176.400 176.117 0.314 0.000 0.987 627 I CA -0.481 60.988 61.300 0.281 0.000 1.225 627 I CB 1.486 39.688 38.000 0.337 0.000 1.366 627 I HN 0.478 nan 8.210 nan 0.000 0.466 628 E N 7.617 127.975 120.200 0.264 0.000 2.191 628 E HA 0.553 4.983 4.350 0.134 0.000 0.263 628 E C -1.661 175.046 176.600 0.178 0.000 0.881 628 E CA -0.620 55.909 56.400 0.215 0.000 0.757 628 E CB 1.688 31.487 29.700 0.166 0.000 1.147 628 E HN 0.524 nan 8.360 nan 0.000 0.414 629 L N 4.019 125.296 121.223 0.090 0.000 2.362 629 L HA 0.573 4.994 4.340 0.134 0.000 0.275 629 L C -0.229 176.655 176.870 0.023 0.000 0.998 629 L CA -0.827 54.036 54.840 0.038 0.000 0.820 629 L CB 1.820 43.758 42.059 -0.201 0.000 1.270 629 L HN 0.308 nan 8.230 nan 0.000 0.415 630 K N 1.636 122.080 120.400 0.074 0.000 2.395 630 K HA 0.470 4.871 4.320 0.134 0.000 0.247 630 K C -1.027 175.618 176.600 0.075 0.000 0.973 630 K CA -1.052 55.265 56.287 0.050 0.000 0.828 630 K CB 2.185 34.708 32.500 0.039 0.000 1.272 630 K HN 0.592 nan 8.250 nan 0.000 0.439 631 N N 0.245 118.975 118.700 0.049 0.000 2.405 631 N HA 0.019 4.840 4.740 0.134 0.000 0.269 631 N C 0.610 176.149 175.510 0.048 0.000 1.249 631 N CA -0.380 52.706 53.050 0.059 0.000 0.974 631 N CB 0.059 38.568 38.487 0.036 0.000 1.204 631 N HN 0.528 nan 8.380 nan 0.000 0.565 632 N N -0.451 118.278 118.700 0.049 0.000 2.231 632 N HA -0.281 4.539 4.740 0.134 0.000 0.199 632 N C -0.032 175.486 175.510 0.015 0.000 0.965 632 N CA 2.012 55.079 53.050 0.029 0.000 0.919 632 N CB -0.173 38.333 38.487 0.031 0.000 1.067 632 N HN 0.686 nan 8.380 nan 0.000 0.583 633 K N -0.403 120.008 120.400 0.018 0.000 2.514 633 K HA 0.206 4.606 4.320 0.134 0.000 0.207 633 K C -0.273 176.335 176.600 0.014 0.000 1.035 633 K CA -0.062 56.233 56.287 0.014 0.000 1.113 633 K CB 0.888 33.398 32.500 0.017 0.000 0.846 633 K HN -0.020 nan 8.250 nan 0.000 0.491 634 Q N 0.087 119.895 119.800 0.014 0.000 2.489 634 Q HA -0.182 4.238 4.340 0.134 0.000 0.259 634 Q C -1.092 174.920 176.000 0.020 0.000 0.934 634 Q CA 0.973 56.784 55.803 0.014 0.000 1.131 634 Q CB -1.764 26.979 28.738 0.007 0.000 1.472 634 Q HN 0.433 nan 8.270 nan 0.000 0.560 635 E N -0.041 120.174 120.200 0.023 0.000 2.301 635 E HA 0.422 4.852 4.350 0.134 0.000 0.275 635 E C -0.315 176.301 176.600 0.027 0.000 1.030 635 E CA -0.584 55.832 56.400 0.026 0.000 0.852 635 E CB 0.790 30.507 29.700 0.027 0.000 1.060 635 E HN 0.179 nan 8.360 nan 0.000 0.401 636 L N 3.509 124.751 121.223 0.032 0.000 2.416 636 L HA 0.116 4.537 4.340 0.134 0.000 0.272 636 L C -0.199 176.686 176.870 0.025 0.000 1.161 636 L CA -0.143 54.718 54.840 0.034 0.000 0.845 636 L CB 0.115 42.205 42.059 0.053 0.000 1.119 636 L HN 0.340 nan 8.230 nan 0.000 0.464 637 L N 3.112 124.331 121.223 -0.006 0.000 2.313 637 L HA 0.176 4.597 4.340 0.134 0.000 0.282 637 L C 0.406 177.306 176.870 0.051 0.000 1.092 637 L CA 0.252 55.078 54.840 -0.023 0.000 0.831 637 L CB 0.808 42.779 42.059 -0.148 0.000 1.159 637 L HN 0.607 nan 8.230 nan 0.000 0.442 638 S N 3.562 119.302 115.700 0.067 0.000 2.312 638 S HA 0.227 4.778 4.470 0.134 0.000 0.211 638 S C -0.402 174.257 174.600 0.098 0.000 1.315 638 S CA -0.721 57.539 58.200 0.100 0.000 1.267 638 S CB -0.048 63.197 63.200 0.075 0.000 1.072 638 S HN 0.665 nan 8.310 nan 0.000 0.490 639 Q N -0.606 119.269 119.800 0.124 0.000 2.456 639 Q HA 0.513 4.933 4.340 0.134 0.000 0.283 639 Q C -1.167 174.923 176.000 0.151 0.000 1.084 639 Q CA -1.027 54.837 55.803 0.102 0.000 0.801 639 Q CB 0.675 29.448 28.738 0.060 0.000 1.434 639 Q HN 0.134 nan 8.270 nan 0.000 0.419 640 T N 0.652 115.269 114.554 0.105 0.000 2.928 640 T HA 0.284 4.714 4.350 0.134 0.000 0.305 640 T C -0.095 174.680 174.700 0.124 0.000 1.035 640 T CA -0.359 61.803 62.100 0.104 0.000 1.145 640 T CB 0.550 69.452 68.868 0.056 0.000 0.963 640 T HN 0.387 nan 8.240 nan 0.000 0.545 641 V N 3.770 123.785 119.914 0.169 0.000 2.443 641 V HA 0.286 4.487 4.120 0.134 0.000 0.293 641 V C 0.187 176.341 176.094 0.099 0.000 1.021 641 V CA -1.035 61.355 62.300 0.150 0.000 0.848 641 V CB 1.604 33.590 31.823 0.271 0.000 0.998 641 V HN 0.777 nan 8.190 nan 0.000 0.424 642 K N 2.791 123.221 120.400 0.051 0.000 2.382 642 K HA 0.524 4.924 4.320 0.134 0.000 0.275 642 K C 0.448 177.063 176.600 0.026 0.000 1.009 642 K CA 0.096 56.400 56.287 0.029 0.000 0.970 642 K CB 0.930 33.439 32.500 0.014 0.000 0.934 642 K HN 0.915 nan 8.250 nan 0.000 0.479 643 T N -2.363 112.201 114.554 0.017 0.000 2.838 643 T HA 0.169 4.599 4.350 0.134 0.000 0.292 643 T C 0.361 175.061 174.700 0.000 0.000 1.113 643 T CA -0.791 61.315 62.100 0.010 0.000 1.008 643 T CB 1.114 69.989 68.868 0.012 0.000 1.259 643 T HN 0.555 nan 8.240 nan 0.000 0.520 644 D N -0.236 120.161 120.400 -0.005 0.000 2.310 644 D HA 0.025 4.745 4.640 0.134 0.000 0.212 644 D C 0.881 177.176 176.300 -0.009 0.000 0.965 644 D CA 0.952 54.947 54.000 -0.008 0.000 0.879 644 D CB 0.041 40.833 40.800 -0.012 0.000 0.921 644 D HN 0.609 nan 8.370 nan 0.000 0.510 645 K N -0.101 120.294 120.400 -0.009 0.000 3.908 645 K HA 0.294 4.694 4.320 0.134 0.000 0.232 645 K C 0.743 177.339 176.600 -0.005 0.000 1.059 645 K CA -0.104 56.179 56.287 -0.008 0.000 1.818 645 K CB -0.326 32.168 32.500 -0.011 0.000 2.817 645 K HN 0.136 nan 8.250 nan 0.000 0.754 646 T N 0.247 114.797 114.554 -0.006 0.000 2.912 646 T HA 0.276 4.707 4.350 0.134 0.000 0.280 646 T C 0.270 174.968 174.700 -0.004 0.000 0.989 646 T CA -1.015 61.082 62.100 -0.005 0.000 0.995 646 T CB 0.572 69.436 68.868 -0.008 0.000 1.077 646 T HN 0.142 nan 8.240 nan 0.000 0.531 647 N N 0.024 118.723 118.700 -0.001 0.000 2.344 647 N HA 0.304 5.125 4.740 0.134 0.000 0.236 647 N C -1.008 174.494 175.510 -0.014 0.000 1.279 647 N CA -0.287 52.766 53.050 0.004 0.000 0.882 647 N CB -0.075 38.416 38.487 0.007 0.000 1.110 647 N HN 0.516 nan 8.380 nan 0.000 0.436 648 L N 1.367 122.584 121.223 -0.010 0.000 2.504 648 L HA 0.179 4.600 4.340 0.134 0.000 0.265 648 L C -0.606 176.206 176.870 -0.097 0.000 0.975 648 L CA -0.331 54.449 54.840 -0.100 0.000 0.864 648 L CB 1.179 43.140 42.059 -0.164 0.000 1.212 648 L HN 0.347 nan 8.230 nan 0.000 0.416 649 E N 3.948 124.086 120.200 -0.102 0.000 2.292 649 E HA 0.076 4.507 4.350 0.134 0.000 0.265 649 E C -0.888 175.632 176.600 -0.132 0.000 1.093 649 E CA 0.235 56.609 56.400 -0.043 0.000 0.922 649 E CB 0.333 30.017 29.700 -0.027 0.000 1.001 649 E HN 0.241 nan 8.360 nan 0.000 0.444 650 F N 2.992 122.951 119.950 0.016 0.000 2.413 650 F HA 0.159 4.766 4.527 0.134 0.000 0.359 650 F C 1.128 176.942 175.800 0.024 0.000 1.122 650 F CA -0.143 57.871 58.000 0.023 0.000 1.160 650 F CB 0.700 39.714 39.000 0.023 0.000 1.146 650 F HN -0.046 nan 8.300 nan 0.000 0.514 651 K N 3.455 123.939 120.400 0.141 0.000 2.213 651 K HA 0.115 4.516 4.320 0.134 0.000 0.270 651 K C -0.141 176.534 176.600 0.125 0.000 1.002 651 K CA -0.582 55.768 56.287 0.106 0.000 0.868 651 K CB 0.852 33.383 32.500 0.051 0.000 1.093 651 K HN 0.602 nan 8.250 nan 0.000 0.454 652 D N 2.401 122.865 120.400 0.107 0.000 2.686 652 D HA -0.206 4.514 4.640 0.134 0.000 0.235 652 D C 0.667 177.041 176.300 0.123 0.000 1.160 652 D CA 1.430 55.487 54.000 0.095 0.000 0.645 652 D CB -0.572 40.271 40.800 0.072 0.000 1.039 652 D HN 1.133 nan 8.370 nan 0.000 0.423 653 G N -0.104 108.792 108.800 0.159 0.000 2.162 653 G HA2 -0.348 3.693 3.960 0.134 0.000 0.260 653 G HA3 -0.348 3.693 3.960 0.134 0.000 0.260 653 G C 0.233 175.335 174.900 0.338 0.000 0.976 653 G CA 1.001 46.200 45.100 0.165 0.000 0.655 653 G HN 0.479 nan 8.290 nan 0.000 0.533 654 K N -0.148 120.490 120.400 0.398 0.000 2.316 654 K HA 0.817 5.218 4.320 0.134 0.000 0.251 654 K C -0.240 176.449 176.600 0.149 0.000 0.934 654 K CA -0.099 56.394 56.287 0.344 0.000 0.802 654 K CB 2.388 34.988 32.500 0.168 0.000 1.171 654 K HN 0.800 nan 8.250 nan 0.000 0.426 655 A N 0.926 123.734 122.820 -0.020 0.000 2.574 655 A HA 0.611 5.011 4.320 0.134 0.000 0.297 655 A C -0.917 176.612 177.584 -0.092 0.000 1.062 655 A CA -0.818 51.035 52.037 -0.306 0.000 0.686 655 A CB 1.416 19.815 19.000 -1.001 0.000 1.285 655 A HN 0.644 nan 8.150 nan 0.000 0.403 656 T N -0.106 114.409 114.554 -0.064 0.000 2.902 656 T HA 0.769 5.199 4.350 0.134 0.000 0.283 656 T C 0.006 174.736 174.700 0.050 0.000 1.009 656 T CA -0.304 61.815 62.100 0.032 0.000 1.051 656 T CB 0.945 69.831 68.868 0.030 0.000 0.999 656 T HN 1.438 nan 8.240 nan 0.000 0.474 657 I N -0.787 119.872 120.570 0.148 0.000 2.894 657 I HA 0.627 4.877 4.170 0.134 0.000 0.302 657 I C -1.312 174.941 176.117 0.228 0.000 1.188 657 I CA -1.367 60.020 61.300 0.145 0.000 1.014 657 I CB 2.549 40.594 38.000 0.075 0.000 1.242 657 I HN 0.635 nan 8.210 nan 0.000 0.430 658 N N 5.438 124.205 118.700 0.112 0.000 2.430 658 N HA 0.668 5.488 4.740 0.134 0.000 0.292 658 N C -1.360 174.187 175.510 0.062 0.000 1.051 658 N CA -0.561 52.464 53.050 -0.042 0.000 0.917 658 N CB 2.450 40.822 38.487 -0.191 0.000 1.164 658 N HN 0.722 nan 8.380 nan 0.000 0.484 659 L N 0.714 122.029 121.223 0.153 0.000 2.438 659 L HA 0.436 4.856 4.340 0.134 0.000 0.270 659 L C 0.090 177.055 176.870 0.158 0.000 0.972 659 L CA -0.829 54.098 54.840 0.145 0.000 0.831 659 L CB 2.184 44.338 42.059 0.158 0.000 1.273 659 L HN 0.347 nan 8.230 nan 0.000 0.405 660 K N -0.000 120.457 120.400 0.096 0.000 2.090 660 K HA 0.288 4.689 4.320 0.134 0.000 0.250 660 K C -0.273 176.402 176.600 0.126 0.000 1.004 660 K CA -0.931 55.439 56.287 0.138 0.000 0.919 660 K CB 0.628 33.180 32.500 0.087 0.000 1.045 660 K HN 0.499 nan 8.250 nan 0.000 0.471 661 H N -0.037 119.083 119.070 0.083 0.000 3.125 661 H HA 0.030 4.666 4.556 0.134 0.000 0.310 661 H C 0.923 176.264 175.328 0.023 0.000 0.980 661 H CA 1.553 57.622 56.048 0.034 0.000 1.422 661 H CB -0.110 29.679 29.762 0.045 0.000 1.432 661 H HN 0.776 nan 8.280 nan 0.000 0.577 662 G N 3.292 111.730 108.800 -0.602 0.000 2.153 662 G HA2 -0.269 3.771 3.960 0.134 0.000 0.252 662 G HA3 -0.269 3.771 3.960 0.134 0.000 0.252 662 G C 0.129 174.896 174.900 -0.223 0.000 0.994 662 G CA 0.395 45.185 45.100 -0.517 0.000 0.698 662 G HN 0.731 nan 8.290 nan 0.000 0.521 663 E N -0.256 119.864 120.200 -0.134 0.000 2.254 663 E HA 0.735 5.166 4.350 0.134 0.000 0.258 663 E C 0.249 176.802 176.600 -0.079 0.000 1.033 663 E CA -0.026 56.327 56.400 -0.078 0.000 0.893 663 E CB 1.513 31.191 29.700 -0.038 0.000 1.204 663 E HN 0.656 nan 8.360 nan 0.000 0.425 664 S N 0.689 116.348 115.700 -0.069 0.000 2.537 664 S HA 0.491 5.041 4.470 0.134 0.000 0.271 664 S C -1.538 173.021 174.600 -0.070 0.000 1.148 664 S CA -1.015 57.136 58.200 -0.081 0.000 0.868 664 S CB 1.252 64.408 63.200 -0.073 0.000 1.115 664 S HN 0.323 nan 8.310 nan 0.000 0.461 665 L N 1.842 123.013 121.223 -0.086 0.000 2.381 665 L HA 0.745 5.166 4.340 0.134 0.000 0.268 665 L C -1.127 175.710 176.870 -0.055 0.000 0.997 665 L CA -0.162 54.640 54.840 -0.062 0.000 0.818 665 L CB 2.189 44.210 42.059 -0.063 0.000 1.310 665 L HN 1.082 nan 8.230 nan 0.000 0.416 666 T N 4.859 119.394 114.554 -0.031 0.000 2.864 666 T HA 0.441 4.871 4.350 0.134 0.000 0.299 666 T C -0.270 174.428 174.700 -0.004 0.000 1.011 666 T CA -0.479 61.609 62.100 -0.021 0.000 0.975 666 T CB 1.158 70.016 68.868 -0.017 0.000 0.962 666 T HN 0.214 nan 8.240 nan 0.000 0.448 667 L N 3.658 124.883 121.223 0.003 0.000 2.360 667 L HA 0.340 4.760 4.340 0.134 0.000 0.276 667 L C 0.761 177.623 176.870 -0.014 0.000 1.121 667 L CA 0.341 55.191 54.840 0.016 0.000 0.845 667 L CB 0.248 42.326 42.059 0.032 0.000 1.143 667 L HN 0.578 nan 8.230 nan 0.000 0.452 668 Q N 1.415 121.209 119.800 -0.011 0.000 2.169 668 Q HA 0.549 4.969 4.340 0.134 0.000 0.234 668 Q C 0.872 176.843 176.000 -0.047 0.000 0.980 668 Q CA -0.328 55.461 55.803 -0.023 0.000 0.941 668 Q CB 0.970 29.701 28.738 -0.013 0.000 1.199 668 Q HN 0.843 nan 8.270 nan 0.000 0.496 669 G N 0.792 109.562 108.800 -0.050 0.000 2.379 669 G HA2 -0.273 3.767 3.960 0.134 0.000 0.297 669 G HA3 -0.273 3.767 3.960 0.134 0.000 0.297 669 G C -0.272 174.572 174.900 -0.095 0.000 1.004 669 G CA 0.208 45.270 45.100 -0.064 0.000 0.921 669 G HN 0.331 nan 8.290 nan 0.000 0.511 670 L N 0.836 121.974 121.223 -0.141 0.000 2.349 670 L HA 0.370 4.790 4.340 0.134 0.000 0.275 670 L C -1.302 175.509 176.870 -0.098 0.000 1.115 670 L CA -2.164 52.504 54.840 -0.286 0.000 0.820 670 L CB 0.992 42.641 42.059 -0.683 0.000 1.135 670 L HN -0.005 nan 8.230 nan 0.000 0.445 671 P HA 0.066 nan 4.420 nan 0.000 0.275 671 P C -0.838 176.656 177.300 0.323 0.000 1.266 671 P CA -0.595 62.570 63.100 0.109 0.000 0.793 671 P CB 0.501 32.230 31.700 0.048 0.000 1.074 672 E N 0.149 120.526 120.200 0.296 0.000 2.384 672 E HA 0.351 4.781 4.350 0.134 0.000 0.266 672 E C 0.817 177.513 176.600 0.159 0.000 1.012 672 E CA 0.608 57.204 56.400 0.327 0.000 0.901 672 E CB -0.831 29.020 29.700 0.252 0.000 0.967 672 E HN 0.754 nan 8.360 nan 0.000 0.435 673 G N 3.470 112.307 108.800 0.062 0.000 2.246 673 G HA2 -0.310 3.730 3.960 0.134 0.000 0.273 673 G HA3 -0.310 3.730 3.960 0.134 0.000 0.273 673 G C -0.216 174.701 174.900 0.028 0.000 1.055 673 G CA 0.624 45.723 45.100 -0.001 0.000 0.851 673 G HN 0.673 nan 8.290 nan 0.000 0.500 674 Y N -0.072 120.190 120.300 -0.063 0.000 2.340 674 Y HA 0.787 5.418 4.550 0.134 0.000 0.327 674 Y C 0.441 176.307 175.900 -0.057 0.000 1.321 674 Y CA -0.699 57.374 58.100 -0.045 0.000 1.433 674 Y CB 1.304 39.747 38.460 -0.029 0.000 1.373 674 Y HN 0.808 nan 8.280 nan 0.000 0.538 675 S N 0.749 116.386 115.700 -0.106 0.000 2.546 675 S HA 0.596 5.146 4.470 0.134 0.000 0.274 675 S C -1.597 173.022 174.600 0.032 0.000 1.121 675 S CA -0.847 57.215 58.200 -0.230 0.000 0.887 675 S CB 0.921 64.033 63.200 -0.147 0.000 1.094 675 S HN 1.063 nan 8.310 nan 0.000 0.474 676 Y N 0.816 121.089 120.300 -0.045 0.000 2.524 676 Y HA 0.886 5.517 4.550 0.134 0.000 0.344 676 Y C -1.203 174.730 175.900 0.055 0.000 1.012 676 Y CA -1.588 56.555 58.100 0.072 0.000 1.068 676 Y CB 1.341 39.877 38.460 0.127 0.000 1.249 676 Y HN 0.709 nan 8.280 nan 0.000 0.468 677 L N 4.067 125.491 121.223 0.335 0.000 2.406 677 L HA 0.700 5.120 4.340 0.134 0.000 0.270 677 L C -1.849 175.222 176.870 0.334 0.000 0.982 677 L CA -0.576 54.437 54.840 0.287 0.000 0.843 677 L CB 1.604 43.756 42.059 0.155 0.000 1.225 677 L HN 0.694 nan 8.230 nan 0.000 0.412 678 V N 4.898 125.049 119.914 0.395 0.000 2.487 678 V HA 0.580 4.780 4.120 0.134 0.000 0.298 678 V C -0.399 175.906 176.094 0.352 0.000 1.028 678 V CA -0.692 61.812 62.300 0.340 0.000 0.860 678 V CB 1.840 33.848 31.823 0.309 0.000 0.991 678 V HN 0.757 nan 8.190 nan 0.000 0.427 679 K N 3.377 123.940 120.400 0.271 0.000 2.378 679 K HA 0.528 4.928 4.320 0.134 0.000 0.252 679 K C -0.697 175.955 176.600 0.087 0.000 0.931 679 K CA -0.602 55.809 56.287 0.207 0.000 0.794 679 K CB 2.134 34.717 32.500 0.138 0.000 1.181 679 K HN 0.749 nan 8.250 nan 0.000 0.425 680 E N 2.693 122.874 120.200 -0.033 0.000 2.081 680 E HA 0.067 4.498 4.350 0.134 0.000 0.281 680 E C 0.171 176.684 176.600 -0.146 0.000 0.986 680 E CA -0.316 55.874 56.400 -0.350 0.000 0.796 680 E CB 0.918 30.254 29.700 -0.607 0.000 1.085 680 E HN 0.794 nan 8.360 nan 0.000 0.398 681 T N 0.388 114.861 114.554 -0.136 0.000 3.043 681 T HA -0.102 4.328 4.350 0.134 0.000 0.263 681 T C 0.591 175.273 174.700 -0.031 0.000 1.094 681 T CA 0.569 62.641 62.100 -0.047 0.000 1.127 681 T CB -0.087 68.758 68.868 -0.038 0.000 0.905 681 T HN 0.432 nan 8.240 nan 0.000 0.490 682 D N 1.539 121.910 120.400 -0.049 0.000 2.894 682 D HA 0.216 4.936 4.640 0.134 0.000 0.273 682 D C 1.335 177.659 176.300 0.041 0.000 1.328 682 D CA -0.278 53.706 54.000 -0.027 0.000 0.845 682 D CB -0.089 40.667 40.800 -0.074 0.000 1.072 682 D HN 0.424 nan 8.370 nan 0.000 0.484 683 S N -0.332 115.427 115.700 0.098 0.000 2.461 683 S HA -0.159 4.392 4.470 0.134 0.000 0.228 683 S C 0.890 175.660 174.600 0.284 0.000 1.005 683 S CA -0.211 58.118 58.200 0.214 0.000 0.942 683 S CB -0.655 62.643 63.200 0.164 0.000 0.776 683 S HN 0.432 nan 8.310 nan 0.000 0.514 684 E N 2.148 122.450 120.200 0.169 0.000 3.131 684 E HA 0.061 4.492 4.350 0.134 0.000 0.258 684 E C 1.146 177.841 176.600 0.158 0.000 0.901 684 E CA 0.937 57.416 56.400 0.131 0.000 0.964 684 E CB -0.850 28.892 29.700 0.070 0.000 0.903 684 E HN 0.599 nan 8.360 nan 0.000 0.537 685 G N 2.905 111.755 108.800 0.083 0.000 2.279 685 G HA2 -0.284 3.757 3.960 0.134 0.000 0.223 685 G HA3 -0.284 3.757 3.960 0.134 0.000 0.223 685 G C -0.251 174.579 174.900 -0.117 0.000 1.015 685 G CA 0.113 45.181 45.100 -0.052 0.000 0.621 685 G HN 0.527 nan 8.290 nan 0.000 0.506 686 Y N 0.677 121.033 120.300 0.094 0.000 2.361 686 Y HA 0.693 5.323 4.550 0.134 0.000 0.332 686 Y C 0.594 176.541 175.900 0.078 0.000 1.101 686 Y CA -0.839 57.320 58.100 0.100 0.000 1.137 686 Y CB 1.372 39.924 38.460 0.154 0.000 1.207 686 Y HN -0.037 nan 8.280 nan 0.000 0.463 687 K N 1.960 122.481 120.400 0.202 0.000 2.310 687 K HA 0.338 4.739 4.320 0.134 0.000 0.290 687 K C -1.147 175.546 176.600 0.154 0.000 1.077 687 K CA -0.093 56.279 56.287 0.141 0.000 0.922 687 K CB 0.338 32.892 32.500 0.090 0.000 1.057 687 K HN 0.398 nan 8.250 nan 0.000 0.479 688 V N 4.596 124.598 119.914 0.148 0.000 2.481 688 V HA 0.359 4.559 4.120 0.134 0.000 0.286 688 V C -0.080 176.074 176.094 0.099 0.000 1.042 688 V CA -0.543 61.849 62.300 0.152 0.000 0.928 688 V CB 1.369 33.320 31.823 0.213 0.000 0.986 688 V HN 0.616 nan 8.190 nan 0.000 0.462 689 K N 3.161 123.599 120.400 0.064 0.000 2.468 689 K HA 0.710 5.110 4.320 0.134 0.000 0.252 689 K C -1.681 174.850 176.600 -0.114 0.000 0.932 689 K CA -0.654 55.627 56.287 -0.010 0.000 0.794 689 K CB 2.654 35.152 32.500 -0.003 0.000 1.241 689 K HN 0.405 nan 8.250 nan 0.000 0.428 690 V N 3.838 123.626 119.914 -0.210 0.000 2.409 690 V HA 0.161 4.361 4.120 0.134 0.000 0.291 690 V C -0.333 175.623 176.094 -0.231 0.000 1.020 690 V CA -0.923 61.130 62.300 -0.412 0.000 0.848 690 V CB 1.344 32.794 31.823 -0.620 0.000 0.990 690 V HN 0.861 nan 8.190 nan 0.000 0.430 691 N N 3.836 122.417 118.700 -0.198 0.000 2.699 691 N HA -0.229 4.591 4.740 0.134 0.000 0.256 691 N C 0.922 176.387 175.510 -0.076 0.000 0.993 691 N CA 1.343 54.326 53.050 -0.112 0.000 0.759 691 N CB -1.013 37.416 38.487 -0.097 0.000 0.906 691 N HN 1.414 nan 8.380 nan 0.000 0.541 692 S N -4.056 111.603 115.700 -0.067 0.000 3.380 692 S HA -0.352 4.199 4.470 0.134 0.000 0.300 692 S C 0.009 174.588 174.600 -0.035 0.000 1.255 692 S CA 1.664 59.840 58.200 -0.039 0.000 0.963 692 S CB -1.309 61.876 63.200 -0.025 0.000 1.106 692 S HN 0.800 nan 8.310 nan 0.000 0.629 693 Q N 1.300 121.069 119.800 -0.050 0.000 2.282 693 Q HA 0.597 5.018 4.340 0.134 0.000 0.260 693 Q C -0.501 175.483 176.000 -0.027 0.000 0.964 693 Q CA -0.506 55.276 55.803 -0.036 0.000 0.880 693 Q CB 1.327 30.042 28.738 -0.039 0.000 1.286 693 Q HN 0.500 nan 8.270 nan 0.000 0.445 694 E N 2.348 122.545 120.200 -0.006 0.000 2.217 694 E HA 0.232 4.662 4.350 0.134 0.000 0.279 694 E C -0.883 175.728 176.600 0.018 0.000 1.068 694 E CA -0.239 56.167 56.400 0.011 0.000 0.882 694 E CB 0.647 30.357 29.700 0.017 0.000 1.039 694 E HN 0.509 nan 8.360 nan 0.000 0.418 695 V N 1.733 121.668 119.914 0.034 0.000 2.266 695 V HA 0.379 4.580 4.120 0.134 0.000 0.271 695 V C 1.030 177.167 176.094 0.073 0.000 1.032 695 V CA -0.291 62.040 62.300 0.052 0.000 0.806 695 V CB 0.678 32.538 31.823 0.061 0.000 1.052 695 V HN 0.730 nan 8.190 nan 0.000 0.449 696 A N 3.998 126.853 122.820 0.059 0.000 1.954 696 A HA -0.285 4.116 4.320 0.134 0.000 0.222 696 A C 1.781 179.410 177.584 0.076 0.000 1.199 696 A CA 2.850 54.923 52.037 0.061 0.000 0.657 696 A CB -0.690 18.337 19.000 0.046 0.000 0.823 696 A HN 0.914 nan 8.150 nan 0.000 0.463 697 N N -1.937 116.813 118.700 0.083 0.000 2.238 697 N HA 0.375 5.195 4.740 0.134 0.000 0.222 697 N C 0.426 176.012 175.510 0.127 0.000 1.133 697 N CA 1.014 54.119 53.050 0.092 0.000 0.854 697 N CB 0.077 38.609 38.487 0.076 0.000 1.041 697 N HN 0.788 nan 8.380 nan 0.000 0.510 698 A N -1.086 121.829 122.820 0.159 0.000 2.826 698 A HA -0.177 4.223 4.320 0.134 0.000 0.274 698 A C 0.008 177.783 177.584 0.318 0.000 1.443 698 A CA 1.473 53.663 52.037 0.255 0.000 0.833 698 A CB -2.481 16.645 19.000 0.211 0.000 1.023 698 A HN 0.296 nan 8.150 nan 0.000 0.600 699 T N -0.685 114.010 114.554 0.235 0.000 2.893 699 T HA 0.689 5.120 4.350 0.134 0.000 0.293 699 T C -0.137 174.680 174.700 0.195 0.000 1.027 699 T CA 0.035 62.281 62.100 0.242 0.000 0.988 699 T CB 2.155 71.127 68.868 0.173 0.000 1.043 699 T HN 1.742 nan 8.240 nan 0.000 0.461 700 V N -0.295 119.762 119.914 0.238 0.000 3.159 700 V HA 1.038 5.238 4.120 0.134 0.000 0.308 700 V C -0.686 175.553 176.094 0.242 0.000 1.190 700 V CA -1.015 61.399 62.300 0.191 0.000 1.037 700 V CB 1.898 33.815 31.823 0.157 0.000 1.060 700 V HN 1.081 nan 8.190 nan 0.000 0.437 701 S N 0.714 116.456 115.700 0.069 0.000 2.651 701 S HA 0.902 5.452 4.470 0.134 0.000 0.279 701 S C -1.030 173.262 174.600 -0.513 0.000 1.148 701 S CA -0.747 57.331 58.200 -0.203 0.000 0.837 701 S CB 2.362 65.487 63.200 -0.126 0.000 1.138 701 S HN 1.373 nan 8.310 nan 0.000 0.478 702 K N 0.304 120.169 120.400 -0.892 0.000 2.572 702 K HA 0.523 4.923 4.320 0.134 0.000 0.263 702 K C -1.678 174.565 176.600 -0.595 0.000 0.932 702 K CA -0.386 55.486 56.287 -0.692 0.000 0.838 702 K CB 1.939 33.990 32.500 -0.749 0.000 1.366 702 K HN 1.033 nan 8.250 nan 0.000 0.425 703 T N -0.835 113.497 114.554 -0.370 0.000 2.908 703 T HA 0.636 5.066 4.350 0.134 0.000 0.290 703 T C 0.610 175.150 174.700 -0.266 0.000 1.034 703 T CA -0.036 61.887 62.100 -0.295 0.000 1.010 703 T CB 1.657 70.411 68.868 -0.190 0.000 1.068 703 T HN 1.012 nan 8.240 nan 0.000 0.481 704 G N 1.539 110.188 108.800 -0.252 0.000 2.272 704 G HA2 -0.189 3.852 3.960 0.134 0.000 0.280 704 G HA3 -0.189 3.852 3.960 0.134 0.000 0.280 704 G C -0.117 174.634 174.900 -0.248 0.000 1.067 704 G CA -0.250 44.730 45.100 -0.201 0.000 0.902 704 G HN 0.928 nan 8.290 nan 0.000 0.500 705 I N 1.366 121.697 120.570 -0.399 0.000 2.581 705 I HA 0.225 4.475 4.170 0.134 0.000 0.285 705 I C 1.871 177.767 176.117 -0.369 0.000 1.129 705 I CA 1.215 62.277 61.300 -0.397 0.000 1.397 705 I CB 1.002 38.636 38.000 -0.611 0.000 1.399 705 I HN 0.347 nan 8.210 nan 0.000 0.537 706 T N 0.321 114.718 114.554 -0.262 0.000 3.086 706 T HA 0.220 4.650 4.350 0.134 0.000 0.250 706 T C 0.631 175.234 174.700 -0.162 0.000 1.074 706 T CA 0.228 62.198 62.100 -0.216 0.000 0.988 706 T CB -0.124 68.709 68.868 -0.059 0.000 0.988 706 T HN 0.600 nan 8.240 nan 0.000 0.530 707 S N -0.096 115.507 115.700 -0.162 0.000 2.851 707 S HA 0.588 5.138 4.470 0.134 0.000 0.313 707 S C -1.486 173.187 174.600 0.123 0.000 1.163 707 S CA -0.995 57.256 58.200 0.086 0.000 0.850 707 S CB 1.126 64.357 63.200 0.051 0.000 1.245 707 S HN 0.063 nan 8.310 nan 0.000 0.558 708 D N 1.328 121.828 120.400 0.166 0.000 2.362 708 D HA 0.512 5.233 4.640 0.134 0.000 0.242 708 D C -0.272 176.086 176.300 0.096 0.000 1.132 708 D CA 0.306 54.393 54.000 0.144 0.000 0.907 708 D CB 0.477 41.340 40.800 0.105 0.000 1.195 708 D HN 0.432 nan 8.370 nan 0.000 0.429 709 E N -0.124 120.139 120.200 0.104 0.000 2.340 709 E HA 0.432 4.862 4.350 0.134 0.000 0.273 709 E C -1.000 175.617 176.600 0.028 0.000 0.891 709 E CA -0.689 55.756 56.400 0.075 0.000 0.757 709 E CB 2.287 32.065 29.700 0.130 0.000 1.231 709 E HN 0.179 nan 8.360 nan 0.000 0.439 710 T N 1.979 116.530 114.554 -0.004 0.000 2.879 710 T HA 0.463 4.894 4.350 0.134 0.000 0.290 710 T C -0.238 174.416 174.700 -0.077 0.000 0.993 710 T CA -0.515 61.559 62.100 -0.043 0.000 0.975 710 T CB 0.577 69.425 68.868 -0.033 0.000 0.981 710 T HN 0.157 nan 8.240 nan 0.000 0.439 711 L N 3.010 124.160 121.223 -0.121 0.000 2.264 711 L HA 0.623 5.044 4.340 0.134 0.000 0.287 711 L C 0.355 177.160 176.870 -0.109 0.000 1.039 711 L CA -0.885 53.859 54.840 -0.159 0.000 0.829 711 L CB 0.910 42.856 42.059 -0.188 0.000 1.211 711 L HN 0.709 nan 8.230 nan 0.000 0.427 712 A N 4.694 127.431 122.820 -0.138 0.000 2.478 712 A HA 0.525 4.926 4.320 0.134 0.000 0.327 712 A C -0.636 176.875 177.584 -0.121 0.000 1.431 712 A CA -0.326 51.663 52.037 -0.080 0.000 1.014 712 A CB -0.274 18.688 19.000 -0.064 0.000 1.143 712 A HN 0.508 nan 8.150 nan 0.000 0.532 713 F N 1.323 121.240 119.950 -0.056 0.000 2.438 713 F HA 0.292 4.899 4.527 0.134 0.000 0.356 713 F C 0.967 176.734 175.800 -0.055 0.000 1.099 713 F CA 0.562 58.550 58.000 -0.020 0.000 1.185 713 F CB 1.029 40.070 39.000 0.068 0.000 1.115 713 F HN 0.615 nan 8.300 nan 0.000 0.526 714 E N 4.042 124.301 120.200 0.098 0.000 2.176 714 E HA 0.261 4.692 4.350 0.134 0.000 0.267 714 E C -1.182 175.435 176.600 0.029 0.000 0.893 714 E CA -0.809 55.615 56.400 0.041 0.000 0.761 714 E CB 0.836 30.552 29.700 0.028 0.000 1.133 714 E HN 0.549 nan 8.360 nan 0.000 0.409 715 N N 3.758 122.423 118.700 -0.058 0.000 2.417 715 N HA 0.191 5.011 4.740 0.134 0.000 0.274 715 N C -1.215 174.398 175.510 0.172 0.000 0.987 715 N CA -0.583 52.448 53.050 -0.031 0.000 0.912 715 N CB 1.378 39.569 38.487 -0.492 0.000 1.177 715 N HN 0.422 nan 8.380 nan 0.000 0.490 716 N N 1.465 120.311 118.700 0.244 0.000 2.476 716 N HA 0.111 4.931 4.740 0.134 0.000 0.257 716 N C -1.004 174.618 175.510 0.187 0.000 0.970 716 N CA -0.406 52.760 53.050 0.193 0.000 0.938 716 N CB 0.763 39.312 38.487 0.104 0.000 1.144 716 N HN 0.331 nan 8.380 nan 0.000 0.500 717 K N 2.474 122.955 120.400 0.136 0.000 2.432 717 K HA 0.246 4.646 4.320 0.134 0.000 0.226 717 K C -0.855 175.720 176.600 -0.040 0.000 1.057 717 K CA -0.560 55.669 56.287 -0.098 0.000 1.034 717 K CB 0.255 32.492 32.500 -0.439 0.000 1.561 717 K HN 0.398 nan 8.250 nan 0.000 0.492 718 E N 3.798 123.986 120.200 -0.020 0.000 2.229 718 E HA 0.202 4.633 4.350 0.134 0.000 0.283 718 E C -1.858 174.726 176.600 -0.025 0.000 1.030 718 E CA -1.815 54.579 56.400 -0.011 0.000 0.836 718 E CB 0.662 30.364 29.700 0.003 0.000 1.068 718 E HN 0.417 nan 8.360 nan 0.000 0.401 719 P HA 0.000 nan 4.420 nan 0.000 0.216 719 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 719 P CB 0.000 31.689 31.700 -0.019 0.000 0.726