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 2wfg_1_A DATA FIRST_RESID 279 DATA SEQUENCE GYVGIKIRLT DVAPQAQELF KKESLDVKEN KVYLVAATLR PETMYGQTCC DATA SEQUENCE FVSPKIDYGV FDAGNGDYFI TTERAFKNMS FQNLTPKRGY YKPLFTINGK DATA SEQUENCE TLIGSRIDAP YAVNKNLRVL PMETVLATKG TGVVTCVPSD SPDDFVTTRD DATA SEQUENCE LANKPEYYGI EKDWVQTDIV PIVHTEKYGD KCAEFLVNDL KIQSPKDSVQ DATA SEQUENCE LANAKELAYK EGFYNGTMLI GKYKGDKVED AKPKVKQDLI DEGLAFVYNE 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 279 G HA2 0.000 nan 3.960 nan 0.000 0.244 279 G HA3 0.000 3.993 3.960 0.056 0.000 0.244 279 G C 0.000 174.636 174.900 -0.440 0.000 0.946 279 G CA 0.000 44.887 45.100 -0.356 0.000 0.502 280 Y N -0.003 120.107 120.300 -0.318 0.000 2.496 280 Y HA 0.647 5.231 4.550 0.057 0.000 0.331 280 Y C 0.525 176.348 175.900 -0.127 0.000 1.140 280 Y CA -0.983 56.989 58.100 -0.213 0.000 1.166 280 Y CB 2.258 40.587 38.460 -0.219 0.000 1.249 280 Y HN 0.164 nan 8.280 nan 0.000 0.479 281 V N 1.961 121.938 119.914 0.104 0.000 2.370 281 V HA 0.524 4.678 4.120 0.056 0.000 0.279 281 V C 0.334 176.352 176.094 -0.127 0.000 1.029 281 V CA -0.876 61.404 62.300 -0.034 0.000 0.870 281 V CB 1.031 32.820 31.823 -0.057 0.000 0.984 281 V HN 0.918 nan 8.190 nan 0.000 0.451 282 G N 5.677 114.230 108.800 -0.411 0.000 2.325 282 G HA2 0.586 4.580 3.960 0.056 0.000 0.298 282 G HA3 0.586 4.580 3.960 0.056 0.000 0.298 282 G C -0.533 173.952 174.900 -0.691 0.000 1.134 282 G CA -0.401 44.276 45.100 -0.705 0.000 0.876 282 G HN 0.486 nan 8.290 nan 0.000 0.452 283 I N 1.925 122.240 120.570 -0.425 0.000 2.339 283 I HA 0.242 4.445 4.170 0.056 0.000 0.290 283 I C 0.066 176.019 176.117 -0.274 0.000 0.994 283 I CA -0.837 60.280 61.300 -0.305 0.000 1.191 283 I CB 1.773 39.649 38.000 -0.206 0.000 1.343 283 I HN 0.398 nan 8.210 nan 0.000 0.458 284 K N 7.035 127.284 120.400 -0.252 0.000 2.250 284 K HA 0.469 4.822 4.320 0.056 0.000 0.285 284 K C -0.410 176.211 176.600 0.035 0.000 1.097 284 K CA -0.067 56.079 56.287 -0.235 0.000 0.913 284 K CB 0.606 32.774 32.500 -0.553 0.000 1.179 284 K HN 0.461 nan 8.250 nan 0.000 0.462 285 I N 3.528 124.162 120.570 0.108 0.000 2.291 285 I HA 0.170 4.373 4.170 0.056 0.000 0.290 285 I C 0.282 176.506 176.117 0.179 0.000 1.050 285 I CA -0.893 60.471 61.300 0.106 0.000 1.245 285 I CB 0.794 38.788 38.000 -0.011 0.000 1.405 285 I HN 0.350 nan 8.210 nan 0.000 0.478 286 R N 5.623 126.216 120.500 0.156 0.000 2.421 286 R HA 0.196 4.570 4.340 0.056 0.000 0.305 286 R C -0.951 175.288 176.300 -0.102 0.000 1.039 286 R CA -0.239 55.828 56.100 -0.055 0.000 1.003 286 R CB 0.314 30.584 30.300 -0.049 0.000 0.959 286 R HN 0.480 nan 8.270 nan 0.000 0.427 287 L N 5.196 126.324 121.223 -0.158 0.000 2.283 287 L HA 0.241 4.614 4.340 0.056 0.000 0.287 287 L C 0.982 177.743 176.870 -0.181 0.000 1.073 287 L CA 0.743 55.487 54.840 -0.160 0.000 0.822 287 L CB 1.116 43.078 42.059 -0.162 0.000 1.186 287 L HN 1.010 nan 8.230 nan 0.000 0.436 288 T N -0.364 114.095 114.554 -0.159 0.000 3.039 288 T HA 0.273 4.656 4.350 0.056 0.000 0.250 288 T C 0.027 174.636 174.700 -0.152 0.000 1.052 288 T CA 0.165 62.182 62.100 -0.138 0.000 1.125 288 T CB 0.020 68.827 68.868 -0.102 0.000 0.908 288 T HN 0.529 nan 8.240 nan 0.000 0.473 289 D N 1.093 121.388 120.400 -0.175 0.000 2.970 289 D HA 0.506 5.180 4.640 0.056 0.000 0.230 289 D C -0.762 175.398 176.300 -0.234 0.000 1.276 289 D CA -0.793 53.096 54.000 -0.185 0.000 0.910 289 D CB 2.731 43.449 40.800 -0.136 0.000 1.590 289 D HN 0.349 nan 8.370 nan 0.000 0.551 290 V N -0.137 119.601 119.914 -0.295 0.000 2.743 290 V HA 0.864 5.017 4.120 0.056 0.000 0.301 290 V C 0.610 176.588 176.094 -0.193 0.000 1.057 290 V CA -0.931 61.174 62.300 -0.325 0.000 1.006 290 V CB 1.247 32.703 31.823 -0.610 0.000 1.024 290 V HN 0.698 nan 8.190 nan 0.000 0.473 291 A N 4.326 127.058 122.820 -0.147 0.000 2.507 291 A HA 0.402 4.755 4.320 0.056 0.000 0.235 291 A C -0.970 176.596 177.584 -0.029 0.000 1.070 291 A CA -0.246 51.742 52.037 -0.082 0.000 0.768 291 A CB -0.624 18.342 19.000 -0.056 0.000 1.011 291 A HN 0.866 nan 8.150 nan 0.000 0.502 292 P HA -0.254 nan 4.420 nan 0.000 0.215 292 P C 1.493 178.812 177.300 0.031 0.000 1.157 292 P CA 1.854 64.964 63.100 0.016 0.000 0.874 292 P CB -0.053 31.668 31.700 0.035 0.000 0.790 293 Q N -0.345 119.482 119.800 0.046 0.000 2.437 293 Q HA -0.048 4.325 4.340 0.056 0.000 0.210 293 Q C 1.587 177.634 176.000 0.079 0.000 0.972 293 Q CA 1.964 57.800 55.803 0.056 0.000 0.903 293 Q CB -0.969 27.806 28.738 0.062 0.000 0.967 293 Q HN 0.201 nan 8.270 nan 0.000 0.486 294 A N 0.354 123.234 122.820 0.099 0.000 2.169 294 A HA 0.042 4.395 4.320 0.056 0.000 0.210 294 A C 1.959 179.695 177.584 0.254 0.000 1.168 294 A CA 0.243 52.407 52.037 0.211 0.000 0.813 294 A CB 0.036 19.187 19.000 0.251 0.000 0.861 294 A HN 0.350 nan 8.150 nan 0.000 0.481 295 Q N -0.062 119.800 119.800 0.102 0.000 2.084 295 Q HA -0.212 4.161 4.340 0.056 0.000 0.202 295 Q C 1.741 177.786 176.000 0.075 0.000 0.978 295 Q CA 1.832 57.675 55.803 0.068 0.000 0.844 295 Q CB -0.137 28.603 28.738 0.004 0.000 0.898 295 Q HN 0.708 nan 8.270 nan 0.000 0.426 296 E N 0.403 120.628 120.200 0.041 0.000 2.085 296 E HA -0.214 4.169 4.350 0.056 0.000 0.194 296 E C 1.705 178.281 176.600 -0.040 0.000 0.994 296 E CA 0.939 57.339 56.400 -0.001 0.000 0.801 296 E CB -0.114 29.580 29.700 -0.010 0.000 0.743 296 E HN 0.151 nan 8.360 nan 0.000 0.453 297 L N -0.556 120.644 121.223 -0.038 0.000 2.056 297 L HA -0.061 4.312 4.340 0.056 0.000 0.207 297 L C 1.727 178.365 176.870 -0.388 0.000 1.078 297 L CA 1.617 56.323 54.840 -0.223 0.000 0.749 297 L CB -0.394 41.547 42.059 -0.197 0.000 0.901 297 L HN 0.084 nan 8.230 nan 0.000 0.433 298 F N -0.001 119.818 119.950 -0.218 0.000 2.234 298 F HA -0.139 4.425 4.527 0.062 0.000 0.299 298 F C 2.510 178.203 175.800 -0.177 0.000 1.087 298 F CA 1.422 59.311 58.000 -0.185 0.000 1.340 298 F CB -0.515 38.446 39.000 -0.065 0.000 1.031 298 F HN 0.069 nan 8.300 nan 0.000 0.500 299 K N 1.480 121.897 120.400 0.028 0.000 2.057 299 K HA -0.220 4.134 4.320 0.056 0.000 0.207 299 K C 2.111 178.660 176.600 -0.085 0.000 1.049 299 K CA 1.492 57.766 56.287 -0.023 0.000 0.931 299 K CB -0.341 32.148 32.500 -0.019 0.000 0.714 299 K HN 0.247 nan 8.250 nan 0.000 0.440 300 K N 0.737 121.050 120.400 -0.146 0.000 2.057 300 K HA -0.139 4.214 4.320 0.056 0.000 0.207 300 K C 0.987 177.469 176.600 -0.198 0.000 1.049 300 K CA 1.596 57.781 56.287 -0.170 0.000 0.931 300 K CB 0.071 32.448 32.500 -0.206 0.000 0.714 300 K HN 0.017 nan 8.250 nan 0.000 0.440 301 E N 0.362 120.384 120.200 -0.296 0.000 2.368 301 E HA 0.112 4.495 4.350 0.056 0.000 0.188 301 E C -0.586 175.934 176.600 -0.133 0.000 1.061 301 E CA -0.008 56.244 56.400 -0.247 0.000 0.933 301 E CB 0.460 29.921 29.700 -0.400 0.000 1.091 301 E HN 0.201 nan 8.360 nan 0.000 0.458 302 S N 0.022 115.662 115.700 -0.099 0.000 3.521 302 S HA -0.226 4.277 4.470 0.056 0.000 0.362 302 S C -0.119 174.453 174.600 -0.046 0.000 1.044 302 S CA 0.242 58.410 58.200 -0.054 0.000 1.091 302 S CB -1.009 62.168 63.200 -0.038 0.000 0.908 302 S HN 0.257 nan 8.310 nan 0.000 0.473 303 L N 2.455 123.658 121.223 -0.034 0.000 2.259 303 L HA 0.532 4.905 4.340 0.056 0.000 0.288 303 L C -0.245 176.653 176.870 0.047 0.000 1.051 303 L CA -0.258 54.571 54.840 -0.018 0.000 0.824 303 L CB 1.066 43.148 42.059 0.038 0.000 1.206 303 L HN 0.103 nan 8.230 nan 0.000 0.429 304 D N 3.152 123.543 120.400 -0.016 0.000 2.396 304 D HA 0.104 4.777 4.640 0.056 0.000 0.225 304 D C 1.149 177.422 176.300 -0.046 0.000 1.121 304 D CA -0.250 53.736 54.000 -0.022 0.000 0.853 304 D CB 1.345 42.132 40.800 -0.021 0.000 1.043 304 D HN 0.397 nan 8.370 nan 0.000 0.500 305 V N 2.030 121.894 119.914 -0.083 0.000 3.383 305 V HA -0.021 4.132 4.120 0.056 0.000 0.272 305 V C 1.480 177.511 176.094 -0.105 0.000 1.181 305 V CA 0.946 63.170 62.300 -0.126 0.000 1.171 305 V CB -0.551 31.127 31.823 -0.242 0.000 0.800 305 V HN 0.354 nan 8.190 nan 0.000 0.515 306 K N -0.101 120.254 120.400 -0.075 0.000 2.276 306 K HA 0.179 4.532 4.320 0.056 0.000 0.198 306 K C 1.513 178.095 176.600 -0.030 0.000 1.052 306 K CA 0.608 56.862 56.287 -0.055 0.000 0.984 306 K CB 0.239 32.709 32.500 -0.050 0.000 0.836 306 K HN 0.434 nan 8.250 nan 0.000 0.490 307 E N 0.608 120.797 120.200 -0.018 0.000 2.498 307 E HA 0.143 4.526 4.350 0.056 0.000 0.203 307 E C -0.178 176.439 176.600 0.027 0.000 1.013 307 E CA 0.064 56.467 56.400 0.004 0.000 0.927 307 E CB 0.521 30.225 29.700 0.007 0.000 1.012 307 E HN 0.208 nan 8.360 nan 0.000 0.482 308 N N 0.888 119.600 118.700 0.019 0.000 2.328 308 N HA 0.247 5.020 4.740 0.056 0.000 0.299 308 N C -0.408 175.124 175.510 0.037 0.000 1.179 308 N CA -0.485 52.610 53.050 0.074 0.000 0.793 308 N CB 1.811 40.326 38.487 0.047 0.000 1.366 308 N HN -0.173 nan 8.380 nan 0.000 0.493 309 K N 1.303 121.762 120.400 0.098 0.000 2.231 309 K HA 0.303 4.656 4.320 0.056 0.000 0.255 309 K C -0.662 175.858 176.600 -0.134 0.000 1.108 309 K CA -0.350 55.880 56.287 -0.096 0.000 0.997 309 K CB 0.617 33.141 32.500 0.041 0.000 1.549 309 K HN 0.215 nan 8.250 nan 0.000 0.419 310 V N 4.066 123.869 119.914 -0.185 0.000 2.432 310 V HA 0.179 4.333 4.120 0.056 0.000 0.271 310 V C -0.565 175.401 176.094 -0.214 0.000 1.046 310 V CA -0.524 61.752 62.300 -0.038 0.000 0.945 310 V CB -0.215 31.627 31.823 0.031 0.000 0.992 310 V HN 0.452 nan 8.190 nan 0.000 0.471 311 Y N 4.237 124.681 120.300 0.241 0.000 2.364 311 Y HA 0.555 5.138 4.550 0.054 0.000 0.340 311 Y C 0.105 176.055 175.900 0.083 0.000 0.975 311 Y CA -0.832 57.356 58.100 0.148 0.000 1.089 311 Y CB 1.581 40.145 38.460 0.173 0.000 1.192 311 Y HN 0.438 nan 8.280 nan 0.000 0.454 312 L N 4.049 125.353 121.223 0.135 0.000 2.319 312 L HA 0.359 4.732 4.340 0.056 0.000 0.280 312 L C -0.631 176.224 176.870 -0.025 0.000 1.099 312 L CA -0.641 54.209 54.840 0.016 0.000 0.828 312 L CB 0.598 42.618 42.059 -0.064 0.000 1.150 312 L HN 0.387 nan 8.230 nan 0.000 0.442 313 V N 4.155 124.012 119.914 -0.096 0.000 2.311 313 V HA 0.412 4.566 4.120 0.056 0.000 0.275 313 V C 0.536 176.520 176.094 -0.183 0.000 1.022 313 V CA -0.608 61.561 62.300 -0.218 0.000 0.830 313 V CB 1.093 32.689 31.823 -0.378 0.000 1.012 313 V HN 0.839 nan 8.190 nan 0.000 0.452 314 A N 4.304 127.018 122.820 -0.177 0.000 2.354 314 A HA 0.808 5.161 4.320 0.056 0.000 0.269 314 A C 0.483 177.971 177.584 -0.161 0.000 1.109 314 A CA -0.090 51.865 52.037 -0.137 0.000 0.800 314 A CB 0.733 19.668 19.000 -0.107 0.000 1.045 314 A HN 1.203 nan 8.150 nan 0.000 0.489 315 A N 2.101 124.837 122.820 -0.140 0.000 2.260 315 A HA 0.652 5.006 4.320 0.056 0.000 0.314 315 A C 0.179 177.712 177.584 -0.085 0.000 1.257 315 A CA -0.110 51.827 52.037 -0.167 0.000 0.871 315 A CB 0.440 19.203 19.000 -0.395 0.000 1.166 315 A HN 1.008 nan 8.150 nan 0.000 0.522 316 T N 1.799 116.372 114.554 0.032 0.000 2.906 316 T HA 0.561 4.945 4.350 0.056 0.000 0.295 316 T C 0.234 175.059 174.700 0.208 0.000 1.075 316 T CA -0.455 61.714 62.100 0.114 0.000 1.005 316 T CB 0.779 69.673 68.868 0.043 0.000 1.136 316 T HN 0.451 nan 8.240 nan 0.000 0.498 317 L N 2.415 123.763 121.223 0.209 0.000 2.808 317 L HA 0.437 4.811 4.340 0.056 0.000 0.246 317 L C 0.984 177.929 176.870 0.125 0.000 1.153 317 L CA 0.075 54.995 54.840 0.133 0.000 0.956 317 L CB 0.202 42.330 42.059 0.116 0.000 1.270 317 L HN 0.410 nan 8.230 nan 0.000 0.528 318 R N 0.433 121.013 120.500 0.133 0.000 2.653 318 R HA 0.192 4.565 4.340 0.056 0.000 0.269 318 R C -1.854 174.498 176.300 0.086 0.000 1.603 318 R CA -1.171 55.010 56.100 0.134 0.000 1.671 318 R CB 0.851 31.254 30.300 0.171 0.000 1.300 318 R HN -0.090 nan 8.270 nan 0.000 0.668 319 P HA -0.235 nan 4.420 nan 0.000 0.219 319 P C 1.020 178.350 177.300 0.050 0.000 1.146 319 P CA 1.273 64.377 63.100 0.007 0.000 0.808 319 P CB 0.339 32.030 31.700 -0.014 0.000 0.779 320 E N 0.882 121.155 120.200 0.122 0.000 2.409 320 E HA -0.113 4.270 4.350 0.056 0.000 0.198 320 E C 1.183 177.958 176.600 0.292 0.000 1.024 320 E CA 1.583 58.117 56.400 0.224 0.000 0.861 320 E CB -1.260 28.555 29.700 0.193 0.000 0.788 320 E HN 0.315 nan 8.360 nan 0.000 0.521 321 T N -2.144 112.523 114.554 0.188 0.000 3.081 321 T HA 0.124 4.508 4.350 0.056 0.000 0.250 321 T C 1.710 176.504 174.700 0.155 0.000 1.100 321 T CA -0.180 62.036 62.100 0.193 0.000 1.038 321 T CB -0.051 68.893 68.868 0.127 0.000 0.962 321 T HN -0.096 nan 8.240 nan 0.000 0.516 322 M N 1.090 120.717 119.600 0.044 0.000 2.267 322 M HA -0.016 4.497 4.480 0.056 0.000 0.263 322 M C 1.544 177.838 176.300 -0.010 0.000 1.063 322 M CA 1.158 56.428 55.300 -0.049 0.000 1.090 322 M CB -1.426 31.073 32.600 -0.169 0.000 1.392 322 M HN 0.413 nan 8.290 nan 0.000 0.422 323 Y N -0.177 120.216 120.300 0.154 0.000 2.298 323 Y HA -0.107 4.475 4.550 0.052 0.000 0.287 323 Y C 2.341 178.284 175.900 0.072 0.000 1.164 323 Y CA 1.216 59.386 58.100 0.116 0.000 1.229 323 Y CB -0.954 37.558 38.460 0.087 0.000 0.977 323 Y HN 0.341 nan 8.280 nan 0.000 0.538 324 G N -0.615 108.308 108.800 0.204 0.000 3.605 324 G HA2 0.125 4.119 3.960 0.056 0.000 0.277 324 G HA3 0.125 4.119 3.960 0.056 0.000 0.277 324 G C -0.152 174.790 174.900 0.070 0.000 1.093 324 G CA -0.401 44.778 45.100 0.131 0.000 0.821 324 G HN 0.224 nan 8.290 nan 0.000 0.532 325 Q N 0.486 120.310 119.800 0.040 0.000 2.300 325 Q HA 0.268 4.641 4.340 0.056 0.000 0.280 325 Q C 1.205 177.187 176.000 -0.030 0.000 1.033 325 Q CA 0.664 56.456 55.803 -0.018 0.000 0.903 325 Q CB 0.886 29.600 28.738 -0.041 0.000 1.195 325 Q HN 0.311 nan 8.270 nan 0.000 0.386 326 T N -2.640 111.870 114.554 -0.073 0.000 3.003 326 T HA 0.291 4.674 4.350 0.056 0.000 0.261 326 T C 0.471 175.095 174.700 -0.126 0.000 1.003 326 T CA 0.136 62.194 62.100 -0.070 0.000 0.917 326 T CB -0.125 68.716 68.868 -0.044 0.000 1.084 326 T HN 0.790 nan 8.240 nan 0.000 0.522 327 C N -0.614 118.556 119.300 -0.217 0.000 3.209 327 C HA 0.770 5.264 4.460 0.056 0.000 0.353 327 C C -1.319 173.449 174.990 -0.369 0.000 1.436 327 C CA -1.322 57.532 59.018 -0.274 0.000 1.186 327 C CB 1.238 28.796 27.740 -0.303 0.000 1.550 327 C HN 0.503 nan 8.230 nan 0.000 0.435 328 C N 1.554 120.648 119.300 -0.343 0.000 2.441 328 C HA 0.849 5.343 4.460 0.056 0.000 0.318 328 C C -0.830 174.004 174.990 -0.260 0.000 1.222 328 C CA -0.300 58.529 59.018 -0.314 0.000 1.474 328 C CB -0.133 27.500 27.740 -0.178 0.000 2.125 328 C HN 0.674 nan 8.230 nan 0.000 0.479 329 F N 4.962 124.883 119.950 -0.049 0.000 2.385 329 F HA 0.604 5.171 4.527 0.068 0.000 0.336 329 F C 0.692 176.466 175.800 -0.043 0.000 1.100 329 F CA -0.295 57.684 58.000 -0.035 0.000 1.116 329 F CB 1.449 40.441 39.000 -0.014 0.000 1.166 329 F HN 0.605 nan 8.300 nan 0.000 0.511 330 V N -0.879 119.158 119.914 0.205 0.000 3.102 330 V HA 0.720 4.873 4.120 0.056 0.000 0.312 330 V C -0.411 175.816 176.094 0.220 0.000 1.135 330 V CA -1.021 61.368 62.300 0.149 0.000 1.022 330 V CB 1.551 33.360 31.823 -0.023 0.000 1.056 330 V HN 0.674 nan 8.190 nan 0.000 0.436 331 S N 1.769 117.658 115.700 0.314 0.000 2.499 331 S HA 0.540 5.043 4.470 0.056 0.000 0.279 331 S C -1.545 173.167 174.600 0.187 0.000 1.219 331 S CA -1.280 57.036 58.200 0.193 0.000 1.062 331 S CB 1.316 64.596 63.200 0.134 0.000 0.978 331 S HN 0.773 nan 8.310 nan 0.000 0.489 332 P HA -0.025 nan 4.420 nan 0.000 0.223 332 P C 0.310 177.654 177.300 0.073 0.000 1.144 332 P CA 1.150 64.315 63.100 0.109 0.000 0.783 332 P CB 0.099 31.855 31.700 0.094 0.000 0.771 333 K N -1.333 119.095 120.400 0.048 0.000 2.374 333 K HA 0.213 4.566 4.320 0.056 0.000 0.196 333 K C 0.525 177.098 176.600 -0.045 0.000 1.023 333 K CA -0.003 56.289 56.287 0.008 0.000 1.103 333 K CB 0.346 32.851 32.500 0.009 0.000 0.848 333 K HN 0.200 nan 8.250 nan 0.000 0.528 334 I N 1.590 122.103 120.570 -0.096 0.000 2.404 334 I HA 0.130 4.333 4.170 0.056 0.000 0.293 334 I C -0.778 175.120 176.117 -0.366 0.000 0.992 334 I CA -0.904 60.210 61.300 -0.310 0.000 1.149 334 I CB 1.672 39.320 38.000 -0.588 0.000 1.315 334 I HN -0.112 nan 8.210 nan 0.000 0.446 335 D N 6.363 126.587 120.400 -0.293 0.000 2.347 335 D HA 0.244 4.917 4.640 0.056 0.000 0.235 335 D C -0.679 175.471 176.300 -0.249 0.000 1.149 335 D CA 0.130 54.022 54.000 -0.180 0.000 0.850 335 D CB 0.558 41.310 40.800 -0.081 0.000 1.061 335 D HN 0.173 nan 8.370 nan 0.000 0.487 336 Y N 0.335 120.630 120.300 -0.008 0.000 2.307 336 Y HA 0.483 5.069 4.550 0.060 0.000 0.324 336 Y C 1.436 177.249 175.900 -0.144 0.000 1.238 336 Y CA -0.605 57.486 58.100 -0.016 0.000 1.280 336 Y CB 1.166 39.627 38.460 0.002 0.000 1.248 336 Y HN 0.268 nan 8.280 nan 0.000 0.508 337 G N 0.393 109.176 108.800 -0.029 0.000 2.412 337 G HA2 0.509 4.503 3.960 0.056 0.000 0.318 337 G HA3 0.509 4.503 3.960 0.056 0.000 0.318 337 G C -1.539 172.845 174.900 -0.861 0.000 1.146 337 G CA -0.644 44.033 45.100 -0.705 0.000 0.882 337 G HN 0.442 nan 8.290 nan 0.000 0.501 338 V N 1.805 121.044 119.914 -1.125 0.000 2.328 338 V HA 0.414 4.568 4.120 0.056 0.000 0.278 338 V C -0.881 174.713 176.094 -0.834 0.000 1.021 338 V CA -0.473 61.313 62.300 -0.857 0.000 0.838 338 V CB 0.139 31.278 31.823 -1.140 0.000 0.999 338 V HN 0.500 nan 8.190 nan 0.000 0.447 339 F N 1.950 121.678 119.950 -0.370 0.000 2.480 339 F HA 0.425 4.985 4.527 0.054 0.000 0.329 339 F C 0.481 176.068 175.800 -0.355 0.000 1.091 339 F CA -1.016 56.621 58.000 -0.606 0.000 0.972 339 F CB 1.278 39.279 39.000 -1.664 0.000 1.150 339 F HN 0.419 nan 8.300 nan 0.000 0.467 340 D N 2.367 122.730 120.400 -0.063 0.000 2.342 340 D HA 0.209 4.882 4.640 0.056 0.000 0.260 340 D C 0.411 176.587 176.300 -0.208 0.000 1.278 340 D CA 0.169 54.061 54.000 -0.179 0.000 0.910 340 D CB 1.052 41.846 40.800 -0.008 0.000 1.079 340 D HN 0.626 nan 8.370 nan 0.000 0.496 341 A N 3.400 125.937 122.820 -0.472 0.000 2.415 341 A HA 0.576 4.929 4.320 0.056 0.000 0.248 341 A C 1.090 178.422 177.584 -0.421 0.000 1.299 341 A CA 0.312 52.029 52.037 -0.534 0.000 0.899 341 A CB -0.684 17.474 19.000 -1.402 0.000 0.997 341 A HN 0.982 nan 8.150 nan 0.000 0.506 342 G N 0.003 108.600 108.800 -0.339 0.000 2.755 342 G HA2 -0.081 3.912 3.960 0.056 0.000 0.686 342 G HA3 -0.081 3.912 3.960 0.056 0.000 0.686 342 G C 0.005 174.777 174.900 -0.213 0.000 1.427 342 G CA -0.376 44.587 45.100 -0.228 0.000 0.873 342 G HN 0.893 nan 8.290 nan 0.000 0.580 343 N N -0.772 117.849 118.700 -0.131 0.000 2.693 343 N HA -0.185 4.589 4.740 0.056 0.000 0.249 343 N C 1.862 177.341 175.510 -0.051 0.000 1.119 343 N CA 3.142 56.149 53.050 -0.072 0.000 0.717 343 N CB -1.262 37.196 38.487 -0.049 0.000 1.071 343 N HN 2.655 nan 8.380 nan 0.000 0.555 344 G N -1.418 107.322 108.800 -0.100 0.000 2.195 344 G HA2 -0.275 3.718 3.960 0.056 0.000 0.246 344 G HA3 -0.275 3.718 3.960 0.056 0.000 0.246 344 G C -0.383 174.524 174.900 0.013 0.000 0.984 344 G CA 0.397 45.499 45.100 0.003 0.000 0.633 344 G HN 0.488 nan 8.290 nan 0.000 0.525 345 D N -0.008 120.322 120.400 -0.116 0.000 2.264 345 D HA 0.625 5.298 4.640 0.056 0.000 0.249 345 D C -0.180 175.913 176.300 -0.345 0.000 1.070 345 D CA 0.283 54.304 54.000 0.035 0.000 0.912 345 D CB 0.790 41.667 40.800 0.127 0.000 1.193 345 D HN 0.319 nan 8.370 nan 0.000 0.427 346 Y N 0.277 120.663 120.300 0.144 0.000 2.442 346 Y HA 0.401 4.983 4.550 0.055 0.000 0.344 346 Y C -0.486 175.642 175.900 0.379 0.000 0.976 346 Y CA -1.148 57.000 58.100 0.080 0.000 1.040 346 Y CB 1.501 39.994 38.460 0.055 0.000 1.228 346 Y HN 0.135 nan 8.280 nan 0.000 0.451 347 F N 3.299 123.392 119.950 0.238 0.000 2.469 347 F HA 0.525 5.086 4.527 0.056 0.000 0.332 347 F C -0.148 175.760 175.800 0.179 0.000 1.103 347 F CA -2.105 56.035 58.000 0.233 0.000 0.979 347 F CB 1.323 40.471 39.000 0.246 0.000 1.137 347 F HN 0.281 nan 8.300 nan 0.000 0.463 348 I N 3.546 124.311 120.570 0.325 0.000 2.306 348 I HA 0.365 4.568 4.170 0.056 0.000 0.288 348 I C 0.096 176.326 176.117 0.188 0.000 1.036 348 I CA -0.095 61.309 61.300 0.172 0.000 1.221 348 I CB 0.730 38.750 38.000 0.033 0.000 1.385 348 I HN 0.667 nan 8.210 nan 0.000 0.472 349 T N 0.469 115.244 114.554 0.368 0.000 2.696 349 T HA 0.475 4.859 4.350 0.056 0.000 0.291 349 T C 0.092 175.121 174.700 0.548 0.000 1.095 349 T CA -0.795 61.528 62.100 0.371 0.000 1.026 349 T CB 1.540 70.551 68.868 0.238 0.000 1.390 349 T HN 0.456 nan 8.240 nan 0.000 0.513 350 T N -1.510 113.279 114.554 0.392 0.000 2.813 350 T HA 0.267 4.651 4.350 0.056 0.000 0.297 350 T C 1.081 175.936 174.700 0.258 0.000 1.036 350 T CA -0.071 62.170 62.100 0.236 0.000 1.044 350 T CB 0.712 69.630 68.868 0.084 0.000 0.993 350 T HN 0.874 nan 8.240 nan 0.000 0.535 351 E N 0.411 120.764 120.200 0.254 0.000 2.150 351 E HA -0.166 4.218 4.350 0.056 0.000 0.193 351 E C 2.341 178.939 176.600 -0.003 0.000 0.985 351 E CA 0.598 57.146 56.400 0.246 0.000 0.814 351 E CB -0.058 29.804 29.700 0.270 0.000 0.752 351 E HN 0.711 nan 8.360 nan 0.000 0.466 352 R N 0.090 120.592 120.500 0.004 0.000 2.096 352 R HA -0.210 4.163 4.340 0.056 0.000 0.240 352 R C 2.139 178.410 176.300 -0.048 0.000 1.139 352 R CA 1.708 57.789 56.100 -0.032 0.000 0.952 352 R CB -0.328 29.980 30.300 0.014 0.000 0.854 352 R HN 0.221 nan 8.270 nan 0.000 0.436 353 A N -0.351 122.461 122.820 -0.014 0.000 1.929 353 A HA -0.109 4.244 4.320 0.056 0.000 0.216 353 A C 1.916 179.410 177.584 -0.150 0.000 1.176 353 A CA 0.792 52.814 52.037 -0.025 0.000 0.628 353 A CB -0.549 18.441 19.000 -0.018 0.000 0.816 353 A HN 0.490 nan 8.150 nan 0.000 0.444 354 F N 0.554 120.259 119.950 -0.409 0.000 2.259 354 F HA -0.005 4.555 4.527 0.056 0.000 0.298 354 F C 2.111 177.603 175.800 -0.512 0.000 1.088 354 F CA 1.693 59.336 58.000 -0.596 0.000 1.358 354 F CB -0.015 38.160 39.000 -1.375 0.000 1.040 354 F HN 0.186 nan 8.300 nan 0.000 0.505 355 K N 0.189 120.295 120.400 -0.491 0.000 2.057 355 K HA -0.207 4.147 4.320 0.056 0.000 0.207 355 K C 1.922 178.159 176.600 -0.606 0.000 1.049 355 K CA 1.690 57.509 56.287 -0.780 0.000 0.931 355 K CB -0.203 31.748 32.500 -0.915 0.000 0.714 355 K HN 0.200 nan 8.250 nan 0.000 0.440 356 N N 0.723 119.272 118.700 -0.251 0.000 2.084 356 N HA -0.160 4.614 4.740 0.056 0.000 0.190 356 N C 1.824 177.297 175.510 -0.062 0.000 1.030 356 N CA 1.589 54.639 53.050 0.000 0.000 0.849 356 N CB -0.200 38.387 38.487 0.166 0.000 1.012 356 N HN 0.281 nan 8.380 nan 0.000 0.423 357 M N 0.594 120.060 119.600 -0.222 0.000 2.149 357 M HA -0.123 4.390 4.480 0.056 0.000 0.261 357 M C 2.105 178.169 176.300 -0.393 0.000 1.064 357 M CA 1.357 56.492 55.300 -0.275 0.000 1.102 357 M CB -0.308 32.029 32.600 -0.438 0.000 1.369 357 M HN 0.161 nan 8.290 nan 0.000 0.408 358 S N -0.111 115.212 115.700 -0.628 0.000 2.507 358 S HA -0.064 4.440 4.470 0.056 0.000 0.235 358 S C 1.163 175.517 174.600 -0.410 0.000 0.988 358 S CA 0.648 58.501 58.200 -0.578 0.000 0.944 358 S CB -0.539 62.291 63.200 -0.618 0.000 0.762 358 S HN 0.406 nan 8.310 nan 0.000 0.526 359 F N 2.114 122.020 119.950 -0.072 0.000 2.693 359 F HA 0.351 4.912 4.527 0.056 0.000 0.303 359 F C 1.580 177.370 175.800 -0.016 0.000 1.097 359 F CA -0.737 57.248 58.000 -0.025 0.000 1.330 359 F CB -0.139 38.852 39.000 -0.014 0.000 1.067 359 F HN 0.477 nan 8.300 nan 0.000 0.565 360 Q N -1.019 118.839 119.800 0.096 0.000 2.106 360 Q HA 0.235 4.609 4.340 0.056 0.000 0.273 360 Q C -0.581 175.429 176.000 0.018 0.000 0.853 360 Q CA -0.294 55.553 55.803 0.073 0.000 1.118 360 Q CB -0.718 28.082 28.738 0.102 0.000 1.240 360 Q HN 0.359 nan 8.270 nan 0.000 0.445 361 N N 1.145 119.837 118.700 -0.015 0.000 2.714 361 N HA -0.191 4.582 4.740 0.056 0.000 0.253 361 N C -0.158 175.296 175.510 -0.094 0.000 1.024 361 N CA 0.280 53.301 53.050 -0.048 0.000 0.726 361 N CB -0.766 37.710 38.487 -0.019 0.000 0.908 361 N HN 0.456 nan 8.380 nan 0.000 0.542 362 L N -0.919 120.209 121.223 -0.159 0.000 2.858 362 L HA 0.159 4.533 4.340 0.056 0.000 0.251 362 L C 0.950 177.638 176.870 -0.304 0.000 1.149 362 L CA 0.278 54.975 54.840 -0.238 0.000 0.955 362 L CB 0.537 42.453 42.059 -0.240 0.000 1.289 362 L HN 0.366 nan 8.230 nan 0.000 0.542 363 T N -5.525 108.855 114.554 -0.289 0.000 2.907 363 T HA 0.451 4.835 4.350 0.056 0.000 0.290 363 T C -2.095 172.525 174.700 -0.133 0.000 1.066 363 T CA -1.561 60.375 62.100 -0.273 0.000 1.012 363 T CB 1.831 70.412 68.868 -0.477 0.000 1.184 363 T HN -0.303 nan 8.240 nan 0.000 0.522 364 P HA 0.074 nan 4.420 nan 0.000 0.215 364 P C 0.047 177.342 177.300 -0.008 0.000 1.153 364 P CA 1.075 64.158 63.100 -0.027 0.000 0.853 364 P CB 0.227 31.934 31.700 0.012 0.000 0.788 365 K N -0.228 120.195 120.400 0.039 0.000 2.397 365 K HA 0.269 4.622 4.320 0.056 0.000 0.253 365 K C -0.465 176.158 176.600 0.039 0.000 0.932 365 K CA -0.959 55.348 56.287 0.034 0.000 0.795 365 K CB 1.640 34.153 32.500 0.022 0.000 1.159 365 K HN -0.235 nan 8.250 nan 0.000 0.424 366 R N 1.734 122.249 120.500 0.025 0.000 2.522 366 R HA 0.046 4.419 4.340 0.056 0.000 0.284 366 R C 0.665 177.025 176.300 0.100 0.000 1.032 366 R CA 1.927 58.053 56.100 0.043 0.000 1.049 366 R CB 0.086 30.441 30.300 0.092 0.000 0.956 366 R HN 0.948 nan 8.270 nan 0.000 0.422 367 G N 2.768 111.589 108.800 0.035 0.000 2.179 367 G HA2 -0.334 3.659 3.960 0.056 0.000 0.260 367 G HA3 -0.334 3.659 3.960 0.056 0.000 0.260 367 G C -0.608 174.356 174.900 0.106 0.000 0.977 367 G CA 0.508 45.715 45.100 0.178 0.000 0.641 367 G HN 0.656 nan 8.290 nan 0.000 0.533 368 Y N 1.039 121.285 120.300 -0.089 0.000 2.331 368 Y HA 0.580 5.164 4.550 0.056 0.000 0.338 368 Y C 0.348 176.240 175.900 -0.013 0.000 0.976 368 Y CA -1.600 56.396 58.100 -0.174 0.000 1.137 368 Y CB 0.867 39.282 38.460 -0.075 0.000 1.172 368 Y HN 0.478 nan 8.280 nan 0.000 0.478 369 Y N 3.251 123.321 120.300 -0.384 0.000 2.810 369 Y HA 0.375 4.958 4.550 0.055 0.000 0.244 369 Y C -0.294 175.570 175.900 -0.059 0.000 1.092 369 Y CA -1.196 56.851 58.100 -0.088 0.000 1.130 369 Y CB -0.642 37.786 38.460 -0.053 0.000 1.219 369 Y HN 0.373 nan 8.280 nan 0.000 0.616 370 K N 4.929 124.988 120.400 -0.569 0.000 2.412 370 K HA 0.183 4.537 4.320 0.056 0.000 0.284 370 K C -2.373 174.161 176.600 -0.110 0.000 1.046 370 K CA -1.502 54.611 56.287 -0.290 0.000 0.999 370 K CB 0.628 32.899 32.500 -0.381 0.000 0.941 370 K HN 0.143 nan 8.250 nan 0.000 0.474 371 P HA -0.004 nan 4.420 nan 0.000 0.271 371 P C 0.476 177.592 177.300 -0.307 0.000 1.218 371 P CA -0.050 62.712 63.100 -0.564 0.000 0.780 371 P CB 0.788 32.032 31.700 -0.760 0.000 0.901 372 L N 2.019 123.056 121.223 -0.309 0.000 2.141 372 L HA -0.020 4.353 4.340 0.056 0.000 0.209 372 L C 1.000 177.907 176.870 0.062 0.000 1.094 372 L CA 1.619 56.418 54.840 -0.068 0.000 0.763 372 L CB -0.590 41.479 42.059 0.016 0.000 0.908 372 L HN 0.519 nan 8.230 nan 0.000 0.437 373 F N -4.094 115.695 119.950 -0.268 0.000 2.807 373 F HA 0.496 5.055 4.527 0.053 0.000 0.316 373 F C -0.498 175.135 175.800 -0.278 0.000 1.162 373 F CA -1.283 56.573 58.000 -0.239 0.000 0.910 373 F CB 0.641 39.503 39.000 -0.231 0.000 1.314 373 F HN -0.274 nan 8.300 nan 0.000 0.454 374 T N 0.322 114.842 114.554 -0.056 0.000 2.943 374 T HA 0.785 5.168 4.350 0.056 0.000 0.284 374 T C -1.033 173.681 174.700 0.023 0.000 1.015 374 T CA -0.639 61.381 62.100 -0.132 0.000 1.042 374 T CB 1.937 70.764 68.868 -0.067 0.000 1.055 374 T HN 1.055 nan 8.240 nan 0.000 0.500 375 I N 1.960 122.528 120.570 -0.003 0.000 2.607 375 I HA 0.367 4.570 4.170 0.056 0.000 0.290 375 I C -0.705 175.504 176.117 0.153 0.000 1.129 375 I CA -0.875 60.486 61.300 0.102 0.000 1.042 375 I CB 1.906 39.982 38.000 0.126 0.000 1.242 375 I HN 0.833 nan 8.210 nan 0.000 0.421 376 N N 4.494 123.274 118.700 0.134 0.000 2.525 376 N HA 0.116 4.890 4.740 0.056 0.000 0.271 376 N C 1.022 176.667 175.510 0.224 0.000 1.194 376 N CA 0.857 53.990 53.050 0.139 0.000 0.964 376 N CB 1.982 40.519 38.487 0.083 0.000 1.126 376 N HN 0.916 nan 8.380 nan 0.000 0.452 377 G N 3.346 112.326 108.800 0.299 0.000 2.505 377 G HA2 -0.299 3.695 3.960 0.056 0.000 0.220 377 G HA3 -0.299 3.695 3.960 0.056 0.000 0.220 377 G C 1.390 176.399 174.900 0.182 0.000 1.145 377 G CA 0.947 46.244 45.100 0.329 0.000 0.761 377 G HN 0.704 nan 8.290 nan 0.000 0.571 378 K N -0.199 120.287 120.400 0.143 0.000 2.097 378 K HA -0.054 4.299 4.320 0.056 0.000 0.206 378 K C 2.716 179.380 176.600 0.107 0.000 1.049 378 K CA 1.468 57.825 56.287 0.116 0.000 0.933 378 K CB -0.328 32.228 32.500 0.094 0.000 0.717 378 K HN 0.253 nan 8.250 nan 0.000 0.442 379 T N 1.852 116.473 114.554 0.112 0.000 2.833 379 T HA -0.091 4.293 4.350 0.056 0.000 0.269 379 T C 1.722 176.485 174.700 0.105 0.000 1.054 379 T CA 0.983 63.149 62.100 0.111 0.000 1.135 379 T CB -0.059 68.885 68.868 0.127 0.000 0.869 379 T HN 0.135 nan 8.240 nan 0.000 0.466 380 L N 0.287 121.568 121.223 0.098 0.000 2.446 380 L HA 0.151 4.525 4.340 0.056 0.000 0.219 380 L C 0.282 177.139 176.870 -0.022 0.000 1.116 380 L CA -0.160 54.706 54.840 0.044 0.000 0.844 380 L CB -0.164 41.912 42.059 0.029 0.000 0.970 380 L HN 0.198 nan 8.230 nan 0.000 0.457 381 I N 1.358 121.938 120.570 0.016 0.000 2.741 381 I HA -0.005 4.199 4.170 0.056 0.000 0.288 381 I C 1.454 177.484 176.117 -0.146 0.000 1.192 381 I CA 1.179 62.474 61.300 -0.008 0.000 1.426 381 I CB -0.439 37.631 38.000 0.116 0.000 1.367 381 I HN 0.389 nan 8.210 nan 0.000 0.563 382 G N 4.454 112.981 108.800 -0.456 0.000 2.195 382 G HA2 -0.225 3.769 3.960 0.056 0.000 0.224 382 G HA3 -0.225 3.769 3.960 0.056 0.000 0.224 382 G C 0.524 175.029 174.900 -0.659 0.000 0.990 382 G CA 0.128 44.612 45.100 -1.026 0.000 0.639 382 G HN 0.582 nan 8.290 nan 0.000 0.514 383 S N 0.589 116.059 115.700 -0.382 0.000 2.566 383 S HA 0.447 4.951 4.470 0.056 0.000 0.280 383 S C 0.805 175.218 174.600 -0.310 0.000 1.343 383 S CA 0.096 58.122 58.200 -0.290 0.000 1.036 383 S CB 0.735 63.804 63.200 -0.218 0.000 0.866 383 S HN 0.539 nan 8.310 nan 0.000 0.526 384 R N 1.054 121.406 120.500 -0.246 0.000 2.486 384 R HA 0.675 5.048 4.340 0.056 0.000 0.286 384 R C -0.205 175.995 176.300 -0.167 0.000 0.999 384 R CA -0.450 55.527 56.100 -0.205 0.000 0.993 384 R CB 0.727 30.930 30.300 -0.163 0.000 1.084 384 R HN 0.630 nan 8.270 nan 0.000 0.487 385 I N -2.124 118.363 120.570 -0.140 0.000 2.894 385 I HA 0.506 4.709 4.170 0.056 0.000 0.302 385 I C -1.287 174.785 176.117 -0.075 0.000 1.188 385 I CA -1.220 60.015 61.300 -0.109 0.000 1.014 385 I CB 2.691 40.624 38.000 -0.112 0.000 1.242 385 I HN 0.238 nan 8.210 nan 0.000 0.430 386 D N 3.543 123.914 120.400 -0.048 0.000 2.308 386 D HA 0.668 5.341 4.640 0.056 0.000 0.242 386 D C -0.650 175.648 176.300 -0.003 0.000 1.059 386 D CA -0.031 53.958 54.000 -0.018 0.000 0.830 386 D CB 2.193 42.994 40.800 0.002 0.000 1.161 386 D HN 0.830 nan 8.370 nan 0.000 0.494 387 A N 3.205 126.020 122.820 -0.008 0.000 2.303 387 A HA 0.630 4.984 4.320 0.056 0.000 0.320 387 A C -2.475 175.109 177.584 0.001 0.000 1.192 387 A CA -1.591 50.436 52.037 -0.016 0.000 0.821 387 A CB 0.827 19.800 19.000 -0.044 0.000 1.188 387 A HN 0.259 nan 8.150 nan 0.000 0.492 388 P HA 0.064 nan 4.420 nan 0.000 0.258 388 P C -0.386 176.933 177.300 0.033 0.000 1.172 388 P CA 1.090 64.163 63.100 -0.044 0.000 0.762 388 P CB -0.123 31.450 31.700 -0.211 0.000 0.764 389 Y N -0.447 119.799 120.300 -0.091 0.000 4.936 389 Y HA -0.267 4.313 4.550 0.051 0.000 0.260 389 Y C 1.029 176.887 175.900 -0.070 0.000 0.928 389 Y CA 0.386 58.401 58.100 -0.142 0.000 1.869 389 Y CB -2.488 35.732 38.460 -0.399 0.000 1.344 389 Y HN 0.470 nan 8.280 nan 0.000 0.521 390 A N 1.029 123.913 122.820 0.107 0.000 2.492 390 A HA 0.478 4.831 4.320 0.056 0.000 0.254 390 A C 1.403 179.039 177.584 0.086 0.000 1.091 390 A CA 0.227 52.313 52.037 0.081 0.000 0.768 390 A CB 0.336 19.357 19.000 0.035 0.000 1.028 390 A HN 0.762 nan 8.150 nan 0.000 0.498 391 V N 1.292 121.269 119.914 0.105 0.000 2.667 391 V HA -0.058 4.095 4.120 0.056 0.000 0.252 391 V C 0.761 176.886 176.094 0.052 0.000 1.065 391 V CA 0.914 63.262 62.300 0.080 0.000 1.083 391 V CB -1.000 30.875 31.823 0.087 0.000 0.692 391 V HN 0.735 nan 8.190 nan 0.000 0.468 392 N N 1.640 120.367 118.700 0.046 0.000 2.518 392 N HA 0.273 5.046 4.740 0.056 0.000 0.266 392 N C -0.381 175.141 175.510 0.019 0.000 1.196 392 N CA 0.118 53.186 53.050 0.029 0.000 0.947 392 N CB 1.145 39.645 38.487 0.022 0.000 1.098 392 N HN 0.513 nan 8.380 nan 0.000 0.450 393 K N 0.822 121.231 120.400 0.014 0.000 2.280 393 K HA 0.268 4.621 4.320 0.056 0.000 0.234 393 K C -0.236 176.364 176.600 -0.000 0.000 1.028 393 K CA -0.596 55.695 56.287 0.007 0.000 0.882 393 K CB 0.931 33.437 32.500 0.010 0.000 1.194 393 K HN 0.512 nan 8.250 nan 0.000 0.458 394 N N 0.173 118.867 118.700 -0.010 0.000 2.738 394 N HA -0.196 4.577 4.740 0.056 0.000 0.249 394 N C -1.397 174.092 175.510 -0.036 0.000 1.047 394 N CA -0.056 52.983 53.050 -0.018 0.000 0.707 394 N CB -1.142 37.347 38.487 0.004 0.000 0.937 394 N HN 0.181 nan 8.380 nan 0.000 0.545 395 L N 0.490 121.679 121.223 -0.056 0.000 2.417 395 L HA 0.353 4.727 4.340 0.056 0.000 0.268 395 L C 1.094 177.879 176.870 -0.141 0.000 1.158 395 L CA 0.563 55.352 54.840 -0.085 0.000 0.819 395 L CB 0.578 42.586 42.059 -0.085 0.000 1.112 395 L HN 0.163 nan 8.230 nan 0.000 0.458 396 R N 1.168 121.562 120.500 -0.176 0.000 2.892 396 R HA 0.646 5.019 4.340 0.056 0.000 0.265 396 R C -1.297 174.859 176.300 -0.240 0.000 1.025 396 R CA -1.008 54.923 56.100 -0.282 0.000 0.982 396 R CB 1.703 31.738 30.300 -0.442 0.000 1.185 396 R HN 0.261 nan 8.270 nan 0.000 0.484 397 V N 3.038 122.795 119.914 -0.263 0.000 2.498 397 V HA 0.417 4.570 4.120 0.056 0.000 0.279 397 V C 0.348 176.377 176.094 -0.107 0.000 1.048 397 V CA -0.324 61.872 62.300 -0.173 0.000 0.967 397 V CB 0.982 32.714 31.823 -0.153 0.000 0.988 397 V HN 0.427 nan 8.190 nan 0.000 0.473 398 L N 6.071 127.307 121.223 0.023 0.000 2.350 398 L HA 0.601 4.974 4.340 0.056 0.000 0.260 398 L C -2.612 174.434 176.870 0.293 0.000 1.015 398 L CA -1.953 52.991 54.840 0.173 0.000 0.821 398 L CB 3.348 45.535 42.059 0.214 0.000 1.370 398 L HN 0.403 nan 8.230 nan 0.000 0.416 399 P HA 0.227 nan 4.420 nan 0.000 0.285 399 P C -1.315 175.966 177.300 -0.033 0.000 1.259 399 P CA -0.434 62.744 63.100 0.130 0.000 0.794 399 P CB 1.493 33.266 31.700 0.121 0.000 0.940 400 M N 3.140 122.678 119.600 -0.105 0.000 2.093 400 M HA 0.240 4.754 4.480 0.056 0.000 0.297 400 M C 0.587 176.817 176.300 -0.116 0.000 0.938 400 M CA -0.283 54.814 55.300 -0.337 0.000 0.920 400 M CB 1.565 33.773 32.600 -0.653 0.000 1.517 400 M HN 0.223 nan 8.290 nan 0.000 0.427 401 E N 1.287 121.445 120.200 -0.070 0.000 2.347 401 E HA -0.070 4.313 4.350 0.056 0.000 0.196 401 E C 0.815 177.409 176.600 -0.010 0.000 1.008 401 E CA 1.389 57.793 56.400 0.006 0.000 0.852 401 E CB 0.199 29.938 29.700 0.064 0.000 0.783 401 E HN 0.841 nan 8.360 nan 0.000 0.505 402 T N -1.603 112.920 114.554 -0.052 0.000 3.223 402 T HA 0.213 4.597 4.350 0.056 0.000 0.259 402 T C 0.463 175.149 174.700 -0.023 0.000 1.015 402 T CA -0.402 61.678 62.100 -0.033 0.000 0.908 402 T CB -0.024 68.819 68.868 -0.041 0.000 1.054 402 T HN -0.228 nan 8.240 nan 0.000 0.567 403 V N 2.602 122.509 119.914 -0.012 0.000 2.572 403 V HA 0.238 4.392 4.120 0.056 0.000 0.291 403 V C 0.375 176.485 176.094 0.026 0.000 1.039 403 V CA -0.794 61.519 62.300 0.021 0.000 1.055 403 V CB 0.659 32.521 31.823 0.064 0.000 0.969 403 V HN 0.505 nan 8.190 nan 0.000 0.482 404 L N 6.032 127.273 121.223 0.031 0.000 2.283 404 L HA 0.474 4.847 4.340 0.056 0.000 0.287 404 L C 1.242 178.129 176.870 0.029 0.000 1.073 404 L CA 0.532 55.390 54.840 0.029 0.000 0.822 404 L CB 0.601 42.682 42.059 0.037 0.000 1.186 404 L HN 0.723 nan 8.230 nan 0.000 0.436 405 A N 2.931 125.761 122.820 0.016 0.000 1.972 405 A HA -0.151 4.203 4.320 0.056 0.000 0.219 405 A C 1.744 179.336 177.584 0.014 0.000 1.169 405 A CA 1.910 53.948 52.037 0.001 0.000 0.635 405 A CB -0.880 18.105 19.000 -0.025 0.000 0.810 405 A HN 0.863 nan 8.150 nan 0.000 0.446 406 T N -3.002 111.566 114.554 0.023 0.000 3.129 406 T HA 0.200 4.583 4.350 0.056 0.000 0.251 406 T C 0.525 175.256 174.700 0.052 0.000 1.117 406 T CA 0.367 62.488 62.100 0.034 0.000 1.034 406 T CB -0.118 68.769 68.868 0.032 0.000 0.968 406 T HN 0.382 nan 8.240 nan 0.000 0.526 407 K N 0.763 121.193 120.400 0.049 0.000 2.221 407 K HA 0.511 4.864 4.320 0.056 0.000 0.258 407 K C 1.018 177.612 176.600 -0.010 0.000 0.944 407 K CA 0.051 56.372 56.287 0.057 0.000 0.823 407 K CB 1.125 33.667 32.500 0.070 0.000 1.113 407 K HN 0.233 nan 8.250 nan 0.000 0.431 408 G N 1.990 110.745 108.800 -0.076 0.000 2.596 408 G HA2 -0.405 3.588 3.960 0.056 0.000 0.295 408 G HA3 -0.405 3.588 3.960 0.056 0.000 0.295 408 G C 0.639 175.534 174.900 -0.008 0.000 1.240 408 G CA 0.781 45.727 45.100 -0.257 0.000 0.985 408 G HN 0.761 nan 8.290 nan 0.000 0.555 409 T N -2.133 112.397 114.554 -0.040 0.000 3.069 409 T HA 0.473 4.857 4.350 0.056 0.000 0.252 409 T C 2.428 177.209 174.700 0.135 0.000 1.053 409 T CA 1.507 63.623 62.100 0.026 0.000 0.964 409 T CB 0.437 69.281 68.868 -0.040 0.000 1.005 409 T HN 2.775 nan 8.240 nan 0.000 0.532 410 G N 0.876 109.746 108.800 0.118 0.000 2.184 410 G HA2 -0.238 3.755 3.960 0.056 0.000 0.264 410 G HA3 -0.238 3.755 3.960 0.056 0.000 0.264 410 G C 0.043 175.111 174.900 0.280 0.000 0.975 410 G CA 0.134 45.371 45.100 0.229 0.000 0.642 410 G HN 0.740 nan 8.290 nan 0.000 0.536 411 V N 0.710 120.698 119.914 0.123 0.000 2.435 411 V HA 0.684 4.838 4.120 0.056 0.000 0.290 411 V C 0.135 176.241 176.094 0.021 0.000 1.030 411 V CA -0.716 61.595 62.300 0.017 0.000 0.881 411 V CB 1.925 33.697 31.823 -0.085 0.000 0.983 411 V HN 0.294 nan 8.190 nan 0.000 0.445 412 V N 3.588 123.546 119.914 0.073 0.000 2.525 412 V HA 0.387 4.541 4.120 0.056 0.000 0.299 412 V C 0.118 176.267 176.094 0.091 0.000 1.034 412 V CA -0.378 61.987 62.300 0.108 0.000 0.863 412 V CB 2.103 34.041 31.823 0.192 0.000 0.999 412 V HN 0.919 nan 8.190 nan 0.000 0.423 413 T N 3.832 118.390 114.554 0.006 0.000 2.909 413 T HA 0.278 4.661 4.350 0.056 0.000 0.289 413 T C -0.211 174.440 174.700 -0.083 0.000 1.005 413 T CA -0.141 61.909 62.100 -0.083 0.000 1.084 413 T CB 0.716 69.533 68.868 -0.086 0.000 0.975 413 T HN 0.860 nan 8.240 nan 0.000 0.509 414 C N 5.856 125.009 119.300 -0.245 0.000 2.255 414 C HA 0.722 5.215 4.460 0.056 0.000 0.326 414 C C -0.432 174.506 174.990 -0.087 0.000 1.258 414 C CA -0.481 58.384 59.018 -0.255 0.000 1.676 414 C CB -1.189 26.077 27.740 -0.789 0.000 2.314 414 C HN 0.691 nan 8.230 nan 0.000 0.509 415 V N 9.775 129.704 119.914 0.025 0.000 2.315 415 V HA 0.288 4.441 4.120 0.056 0.000 0.265 415 V C -1.710 174.447 176.094 0.105 0.000 1.019 415 V CA -0.820 61.513 62.300 0.055 0.000 0.824 415 V CB 1.237 33.095 31.823 0.058 0.000 1.072 415 V HN 0.720 nan 8.190 nan 0.000 0.448 416 P HA -0.102 nan 4.420 nan 0.000 0.223 416 P C 1.798 179.254 177.300 0.260 0.000 1.151 416 P CA 1.381 64.615 63.100 0.223 0.000 0.787 416 P CB 0.264 32.076 31.700 0.187 0.000 0.788 417 S N -1.029 114.770 115.700 0.165 0.000 2.402 417 S HA -0.122 4.381 4.470 0.056 0.000 0.229 417 S C 1.109 175.752 174.600 0.072 0.000 1.021 417 S CA 1.538 59.811 58.200 0.123 0.000 0.974 417 S CB -0.920 62.341 63.200 0.102 0.000 0.800 417 S HN 0.108 nan 8.310 nan 0.000 0.484 418 D N 0.039 120.480 120.400 0.069 0.000 2.520 418 D HA 0.247 4.920 4.640 0.056 0.000 0.223 418 D C -0.225 176.071 176.300 -0.007 0.000 1.186 418 D CA 0.017 54.035 54.000 0.029 0.000 0.821 418 D CB 1.029 41.857 40.800 0.047 0.000 1.072 418 D HN 0.330 nan 8.370 nan 0.000 0.518 419 S N 0.741 116.459 115.700 0.030 0.000 2.498 419 S HA 0.313 4.816 4.470 0.056 0.000 0.324 419 S C -1.974 172.659 174.600 0.056 0.000 1.071 419 S CA -1.809 56.397 58.200 0.010 0.000 1.113 419 S CB 1.247 64.476 63.200 0.047 0.000 0.976 419 S HN -0.263 nan 8.310 nan 0.000 0.462 420 P HA -0.123 nan 4.420 nan 0.000 0.215 420 P C 0.974 178.334 177.300 0.100 0.000 1.157 420 P CA 1.177 64.297 63.100 0.033 0.000 0.874 420 P CB 0.109 31.789 31.700 -0.032 0.000 0.790 421 D N -0.589 119.844 120.400 0.056 0.000 2.123 421 D HA -0.168 4.506 4.640 0.056 0.000 0.196 421 D C 1.324 177.673 176.300 0.082 0.000 0.992 421 D CA 1.253 55.284 54.000 0.050 0.000 0.833 421 D CB -0.469 40.344 40.800 0.022 0.000 0.954 421 D HN 0.211 nan 8.370 nan 0.000 0.455 422 D N -0.202 120.293 120.400 0.159 0.000 2.149 422 D HA -0.093 4.580 4.640 0.056 0.000 0.201 422 D C 1.797 178.238 176.300 0.235 0.000 0.972 422 D CA 0.203 54.369 54.000 0.276 0.000 0.835 422 D CB -0.497 40.480 40.800 0.295 0.000 0.966 422 D HN 0.202 nan 8.370 nan 0.000 0.476 423 F N 1.333 121.329 119.950 0.078 0.000 2.075 423 F HA -0.196 4.366 4.527 0.060 0.000 0.297 423 F C 2.299 178.124 175.800 0.042 0.000 1.113 423 F CA 1.067 59.101 58.000 0.057 0.000 1.218 423 F CB -0.397 38.623 39.000 0.033 0.000 0.984 423 F HN -0.183 nan 8.300 nan 0.000 0.472 424 V N -0.295 119.744 119.914 0.208 0.000 2.332 424 V HA -0.299 3.854 4.120 0.056 0.000 0.248 424 V C 2.179 178.243 176.094 -0.051 0.000 1.055 424 V CA 2.839 65.189 62.300 0.084 0.000 1.038 424 V CB -0.655 31.237 31.823 0.114 0.000 0.651 424 V HN 0.582 nan 8.190 nan 0.000 0.450 425 T N -0.442 114.071 114.554 -0.068 0.000 2.737 425 T HA -0.170 4.213 4.350 0.056 0.000 0.265 425 T C 1.830 176.456 174.700 -0.124 0.000 1.038 425 T CA 2.125 64.131 62.100 -0.157 0.000 1.144 425 T CB -0.516 68.140 68.868 -0.354 0.000 0.866 425 T HN 0.625 nan 8.240 nan 0.000 0.434 426 T N 1.745 116.283 114.554 -0.027 0.000 2.635 426 T HA -0.174 4.209 4.350 0.056 0.000 0.267 426 T C 2.022 176.626 174.700 -0.161 0.000 1.040 426 T CA 1.535 63.609 62.100 -0.043 0.000 1.156 426 T CB -0.268 68.568 68.868 -0.054 0.000 0.863 426 T HN 0.332 nan 8.240 nan 0.000 0.430 427 R N 0.741 121.059 120.500 -0.303 0.000 2.096 427 R HA -0.173 4.201 4.340 0.056 0.000 0.240 427 R C 2.127 178.355 176.300 -0.120 0.000 1.139 427 R CA 2.182 58.116 56.100 -0.277 0.000 0.952 427 R CB -0.406 29.668 30.300 -0.377 0.000 0.854 427 R HN 0.315 nan 8.270 nan 0.000 0.436 428 D N -0.215 120.131 120.400 -0.091 0.000 2.144 428 D HA -0.086 4.587 4.640 0.056 0.000 0.200 428 D C 1.919 178.226 176.300 0.012 0.000 0.978 428 D CA 0.908 54.909 54.000 0.002 0.000 0.833 428 D CB 0.108 40.922 40.800 0.023 0.000 0.961 428 D HN 0.223 nan 8.370 nan 0.000 0.470 429 L N -0.063 121.064 121.223 -0.160 0.000 2.027 429 L HA -0.082 4.292 4.340 0.056 0.000 0.206 429 L C 2.497 179.371 176.870 0.006 0.000 1.074 429 L CA 1.139 55.872 54.840 -0.178 0.000 0.745 429 L CB -0.496 41.456 42.059 -0.179 0.000 0.898 429 L HN 0.025 nan 8.230 nan 0.000 0.433 430 A N 0.154 122.965 122.820 -0.015 0.000 1.933 430 A HA -0.199 4.155 4.320 0.056 0.000 0.218 430 A C 1.975 179.567 177.584 0.015 0.000 1.175 430 A CA 1.944 53.980 52.037 -0.002 0.000 0.628 430 A CB -0.535 18.448 19.000 -0.029 0.000 0.814 430 A HN 0.427 nan 8.150 nan 0.000 0.444 431 N N -0.366 118.345 118.700 0.019 0.000 2.300 431 N HA -0.006 4.768 4.740 0.056 0.000 0.179 431 N C 0.362 175.905 175.510 0.055 0.000 1.016 431 N CA 0.922 53.987 53.050 0.025 0.000 0.876 431 N CB 0.111 38.604 38.487 0.009 0.000 0.979 431 N HN 0.221 nan 8.380 nan 0.000 0.432 432 K N 0.415 120.895 120.400 0.133 0.000 3.206 432 K HA 0.238 4.591 4.320 0.056 0.000 0.180 432 K C -2.031 174.749 176.600 0.301 0.000 1.088 432 K CA -1.239 55.155 56.287 0.178 0.000 0.872 432 K CB 1.960 34.531 32.500 0.117 0.000 0.976 432 K HN 0.091 nan 8.250 nan 0.000 0.564 433 P HA -0.131 nan 4.420 nan 0.000 0.217 433 P C 1.170 178.542 177.300 0.119 0.000 1.151 433 P CA 1.048 64.234 63.100 0.144 0.000 0.828 433 P CB 0.572 32.287 31.700 0.025 0.000 0.788 434 E N -1.129 119.119 120.200 0.080 0.000 2.106 434 E HA -0.207 4.177 4.350 0.056 0.000 0.192 434 E C 2.120 178.762 176.600 0.070 0.000 0.984 434 E CA 0.640 57.066 56.400 0.044 0.000 0.806 434 E CB -0.554 29.162 29.700 0.026 0.000 0.750 434 E HN 0.133 nan 8.360 nan 0.000 0.458 435 Y N -0.597 119.689 120.300 -0.022 0.000 2.224 435 Y HA -0.252 4.330 4.550 0.053 0.000 0.289 435 Y C 1.238 177.049 175.900 -0.149 0.000 1.146 435 Y CA 1.668 59.702 58.100 -0.111 0.000 1.182 435 Y CB -0.058 38.290 38.460 -0.187 0.000 0.983 435 Y HN 0.125 nan 8.280 nan 0.000 0.524 436 Y N -0.392 119.944 120.300 0.060 0.000 2.490 436 Y HA 0.217 4.803 4.550 0.060 0.000 0.281 436 Y C 1.816 177.710 175.900 -0.009 0.000 1.174 436 Y CA 0.398 58.505 58.100 0.011 0.000 1.295 436 Y CB 0.197 38.723 38.460 0.109 0.000 1.062 436 Y HN 0.219 nan 8.280 nan 0.000 0.522 437 G N 1.504 110.359 108.800 0.092 0.000 2.147 437 G HA2 -0.304 3.690 3.960 0.056 0.000 0.244 437 G HA3 -0.304 3.690 3.960 0.056 0.000 0.244 437 G C 0.146 175.091 174.900 0.076 0.000 1.005 437 G CA 0.485 45.619 45.100 0.058 0.000 0.713 437 G HN 0.484 nan 8.290 nan 0.000 0.515 438 I N -3.986 116.613 120.570 0.049 0.000 2.982 438 I HA 0.910 5.113 4.170 0.056 0.000 0.312 438 I C -0.142 175.685 176.117 -0.484 0.000 1.041 438 I CA -1.520 59.722 61.300 -0.097 0.000 1.053 438 I CB 1.395 39.508 38.000 0.187 0.000 1.248 438 I HN -0.138 nan 8.210 nan 0.000 0.471 439 E N 2.064 121.545 120.200 -1.197 0.000 2.216 439 E HA 0.167 4.550 4.350 0.056 0.000 0.279 439 E C 0.208 176.475 176.600 -0.554 0.000 0.997 439 E CA -0.504 55.284 56.400 -1.020 0.000 0.817 439 E CB 1.987 30.743 29.700 -1.573 0.000 1.096 439 E HN 0.683 nan 8.360 nan 0.000 0.393 440 K N 1.759 121.988 120.400 -0.286 0.000 2.103 440 K HA -0.177 4.176 4.320 0.056 0.000 0.207 440 K C 0.628 177.190 176.600 -0.062 0.000 1.048 440 K CA 1.153 57.369 56.287 -0.118 0.000 0.930 440 K CB 0.100 32.554 32.500 -0.077 0.000 0.716 440 K HN 0.212 nan 8.250 nan 0.000 0.444 441 D N 0.598 120.941 120.400 -0.096 0.000 2.190 441 D HA -0.159 4.515 4.640 0.056 0.000 0.200 441 D C 1.543 177.954 176.300 0.185 0.000 0.992 441 D CA 0.922 54.939 54.000 0.027 0.000 0.854 441 D CB -0.156 40.664 40.800 0.033 0.000 0.936 441 D HN 0.410 nan 8.370 nan 0.000 0.462 442 W N 0.762 122.061 121.300 -0.002 0.000 2.519 442 W HA 0.079 4.731 4.660 -0.014 0.000 0.266 442 W C 0.844 177.352 176.519 -0.019 0.000 1.253 442 W CA -0.150 57.189 57.345 -0.010 0.000 1.274 442 W CB -0.878 28.580 29.460 -0.003 0.000 1.114 442 W HN -0.242 nan 8.180 nan 0.000 0.596 443 V N 2.369 122.401 119.914 0.197 0.000 2.370 443 V HA 0.305 4.459 4.120 0.056 0.000 0.279 443 V C -0.351 175.776 176.094 0.056 0.000 1.029 443 V CA -0.706 61.654 62.300 0.101 0.000 0.870 443 V CB 1.274 33.142 31.823 0.074 0.000 0.984 443 V HN -0.150 nan 8.190 nan 0.000 0.451 444 Q N 4.079 123.899 119.800 0.034 0.000 2.274 444 Q HA 0.436 4.810 4.340 0.056 0.000 0.256 444 Q C 0.682 176.689 176.000 0.012 0.000 0.927 444 Q CA 0.615 56.432 55.803 0.024 0.000 0.939 444 Q CB 1.728 30.479 28.738 0.021 0.000 1.201 444 Q HN 0.940 nan 8.270 nan 0.000 0.426 445 T N -0.726 113.836 114.554 0.013 0.000 2.969 445 T HA 0.201 4.584 4.350 0.056 0.000 0.250 445 T C -0.185 174.535 174.700 0.034 0.000 1.021 445 T CA -0.229 61.873 62.100 0.005 0.000 1.003 445 T CB 0.160 69.024 68.868 -0.007 0.000 1.040 445 T HN 0.431 nan 8.240 nan 0.000 0.492 446 D N 2.394 122.817 120.400 0.038 0.000 2.348 446 D HA 0.297 4.971 4.640 0.056 0.000 0.259 446 D C -0.282 176.053 176.300 0.059 0.000 1.296 446 D CA -0.008 54.022 54.000 0.049 0.000 0.931 446 D CB 0.328 41.152 40.800 0.040 0.000 1.067 446 D HN 0.473 nan 8.370 nan 0.000 0.503 447 I N 2.394 123.012 120.570 0.080 0.000 2.342 447 I HA 0.088 4.291 4.170 0.056 0.000 0.291 447 I C 0.619 176.783 176.117 0.079 0.000 1.010 447 I CA -1.093 60.261 61.300 0.091 0.000 1.308 447 I CB 1.344 39.425 38.000 0.135 0.000 1.400 447 I HN 0.067 nan 8.210 nan 0.000 0.488 448 V N 5.577 125.533 119.914 0.070 0.000 2.406 448 V HA 0.463 4.617 4.120 0.056 0.000 0.272 448 V C -2.403 173.732 176.094 0.067 0.000 1.043 448 V CA -1.955 60.382 62.300 0.062 0.000 0.915 448 V CB 0.389 32.244 31.823 0.052 0.000 0.988 448 V HN 0.502 nan 8.190 nan 0.000 0.466 449 P HA 0.280 nan 4.420 nan 0.000 0.269 449 P C 0.199 177.532 177.300 0.054 0.000 1.209 449 P CA -0.085 63.053 63.100 0.064 0.000 0.776 449 P CB 0.744 32.483 31.700 0.065 0.000 0.876 450 I N 0.518 121.124 120.570 0.060 0.000 4.193 450 I HA 0.100 4.303 4.170 0.056 0.000 0.287 450 I C 0.124 176.270 176.117 0.048 0.000 1.175 450 I CA 0.726 62.059 61.300 0.055 0.000 1.320 450 I CB 0.266 38.330 38.000 0.106 0.000 1.523 450 I HN 0.022 nan 8.210 nan 0.000 0.450 451 V N 1.699 121.653 119.914 0.066 0.000 2.444 451 V HA 0.282 4.435 4.120 0.056 0.000 0.294 451 V C -0.571 175.567 176.094 0.074 0.000 1.022 451 V CA -0.671 61.670 62.300 0.069 0.000 0.850 451 V CB 1.635 33.498 31.823 0.068 0.000 0.992 451 V HN 0.319 nan 8.190 nan 0.000 0.426 452 H N 3.484 122.554 119.070 0.001 0.000 2.620 452 H HA 0.580 5.169 4.556 0.055 0.000 0.313 452 H C 0.273 175.590 175.328 -0.018 0.000 1.075 452 H CA 0.238 56.282 56.048 -0.007 0.000 1.397 452 H CB 1.098 30.851 29.762 -0.015 0.000 1.446 452 H HN 0.791 nan 8.280 nan 0.000 0.493 453 T N 1.868 116.123 114.554 -0.500 0.000 2.885 453 T HA 0.205 4.588 4.350 0.056 0.000 0.285 453 T C 0.704 175.040 174.700 -0.607 0.000 1.019 453 T CA -0.979 60.893 62.100 -0.380 0.000 1.010 453 T CB 1.728 70.451 68.868 -0.242 0.000 1.022 453 T HN 0.671 nan 8.240 nan 0.000 0.466 454 E N 0.692 120.712 120.200 -0.301 0.000 2.358 454 E HA 0.018 4.401 4.350 0.056 0.000 0.195 454 E C 1.497 177.919 176.600 -0.296 0.000 1.010 454 E CA 0.622 56.901 56.400 -0.202 0.000 0.856 454 E CB 0.192 29.861 29.700 -0.052 0.000 0.795 454 E HN 0.714 nan 8.360 nan 0.000 0.504 455 K N -0.593 119.525 120.400 -0.470 0.000 2.244 455 K HA -0.005 4.348 4.320 0.056 0.000 0.200 455 K C 0.468 176.490 176.600 -0.963 0.000 1.052 455 K CA 0.482 56.346 56.287 -0.705 0.000 0.980 455 K CB 0.413 32.322 32.500 -0.986 0.000 0.838 455 K HN 0.008 nan 8.250 nan 0.000 0.481 456 Y N -0.270 119.631 120.300 -0.665 0.000 2.682 456 Y HA 0.334 4.918 4.550 0.056 0.000 0.251 456 Y C 0.695 176.219 175.900 -0.627 0.000 1.172 456 Y CA -0.329 57.066 58.100 -1.175 0.000 1.186 456 Y CB 0.684 38.659 38.460 -0.809 0.000 1.216 456 Y HN 0.223 nan 8.280 nan 0.000 0.540 457 G N 0.874 109.482 108.800 -0.319 0.000 2.539 457 G HA2 -0.320 3.674 3.960 0.056 0.000 0.256 457 G HA3 -0.320 3.674 3.960 0.056 0.000 0.256 457 G C 0.238 175.026 174.900 -0.186 0.000 1.233 457 G CA 0.499 45.494 45.100 -0.176 0.000 0.936 457 G HN 0.241 nan 8.290 nan 0.000 0.571 458 D N 0.876 121.252 120.400 -0.039 0.000 2.369 458 D HA 0.257 4.931 4.640 0.056 0.000 0.211 458 D C 0.870 177.192 176.300 0.037 0.000 1.077 458 D CA 0.583 54.588 54.000 0.009 0.000 0.842 458 D CB 0.432 41.281 40.800 0.082 0.000 0.947 458 D HN 0.409 nan 8.370 nan 0.000 0.509 459 K N 0.468 120.894 120.400 0.042 0.000 2.992 459 K HA 0.136 4.490 4.320 0.056 0.000 0.178 459 K C 0.780 177.394 176.600 0.024 0.000 1.122 459 K CA -0.125 56.187 56.287 0.042 0.000 0.926 459 K CB 0.760 33.293 32.500 0.054 0.000 1.121 459 K HN 0.025 nan 8.250 nan 0.000 0.610 460 C N -1.016 118.291 119.300 0.012 0.000 2.419 460 C HA -0.005 4.488 4.460 0.056 0.000 0.281 460 C C 2.338 177.274 174.990 -0.089 0.000 1.336 460 C CA 0.912 59.928 59.018 -0.003 0.000 1.770 460 C CB -0.671 27.092 27.740 0.037 0.000 1.929 460 C HN 0.679 nan 8.230 nan 0.000 0.509 461 A N 0.944 123.699 122.820 -0.108 0.000 1.872 461 A HA -0.116 4.237 4.320 0.056 0.000 0.214 461 A C 2.340 179.672 177.584 -0.419 0.000 1.187 461 A CA 1.632 53.560 52.037 -0.181 0.000 0.614 461 A CB -0.890 18.069 19.000 -0.069 0.000 0.826 461 A HN 0.727 nan 8.150 nan 0.000 0.442 462 E N -1.083 118.753 120.200 -0.607 0.000 2.070 462 E HA -0.243 4.140 4.350 0.056 0.000 0.197 462 E C 1.798 178.149 176.600 -0.413 0.000 1.004 462 E CA 1.540 57.380 56.400 -0.933 0.000 0.805 462 E CB -0.286 29.083 29.700 -0.551 0.000 0.744 462 E HN 0.615 nan 8.360 nan 0.000 0.451 463 F N 0.827 120.592 119.950 -0.308 0.000 2.069 463 F HA -0.224 4.335 4.527 0.054 0.000 0.298 463 F C 2.038 177.699 175.800 -0.232 0.000 1.113 463 F CA 1.491 59.376 58.000 -0.191 0.000 1.214 463 F CB -0.052 38.894 39.000 -0.090 0.000 0.978 463 F HN 0.014 nan 8.300 nan 0.000 0.474 464 L N -0.836 120.397 121.223 0.016 0.000 2.109 464 L HA -0.170 4.203 4.340 0.056 0.000 0.207 464 L C 2.245 179.038 176.870 -0.128 0.000 1.086 464 L CA 0.496 55.275 54.840 -0.101 0.000 0.760 464 L CB -0.544 41.358 42.059 -0.262 0.000 0.910 464 L HN 0.018 nan 8.230 nan 0.000 0.437 465 V N 0.185 119.991 119.914 -0.180 0.000 2.358 465 V HA -0.282 3.871 4.120 0.056 0.000 0.246 465 V C 2.362 178.397 176.094 -0.097 0.000 1.047 465 V CA 1.963 64.191 62.300 -0.122 0.000 1.035 465 V CB -0.684 31.068 31.823 -0.119 0.000 0.658 465 V HN 0.573 nan 8.190 nan 0.000 0.452 466 N N 0.255 118.859 118.700 -0.161 0.000 2.084 466 N HA -0.216 4.557 4.740 0.056 0.000 0.190 466 N C 1.738 177.161 175.510 -0.146 0.000 1.030 466 N CA 2.032 54.996 53.050 -0.144 0.000 0.849 466 N CB -0.196 38.167 38.487 -0.205 0.000 1.012 466 N HN 0.470 nan 8.380 nan 0.000 0.423 467 D N 0.568 120.856 120.400 -0.186 0.000 2.097 467 D HA -0.051 4.622 4.640 0.056 0.000 0.195 467 D C 1.899 178.162 176.300 -0.062 0.000 0.989 467 D CA 0.818 54.735 54.000 -0.139 0.000 0.827 467 D CB -0.153 40.593 40.800 -0.091 0.000 0.966 467 D HN 0.309 nan 8.370 nan 0.000 0.456 468 L N -0.094 121.099 121.223 -0.050 0.000 2.591 468 L HA 0.134 4.507 4.340 0.056 0.000 0.228 468 L C 0.342 177.199 176.870 -0.021 0.000 1.133 468 L CA 0.057 54.881 54.840 -0.026 0.000 0.880 468 L CB -0.244 41.801 42.059 -0.024 0.000 1.033 468 L HN -0.031 nan 8.230 nan 0.000 0.450 469 K N 1.230 121.613 120.400 -0.030 0.000 3.451 469 K HA -0.185 4.169 4.320 0.056 0.000 0.273 469 K C -0.326 176.274 176.600 0.001 0.000 0.944 469 K CA 0.481 56.759 56.287 -0.015 0.000 0.734 469 K CB -1.735 30.756 32.500 -0.015 0.000 1.437 469 K HN 0.327 nan 8.250 nan 0.000 0.454 470 I N 1.396 121.971 120.570 0.009 0.000 2.352 470 I HA -0.015 4.189 4.170 0.056 0.000 0.290 470 I C 1.430 177.571 176.117 0.040 0.000 1.036 470 I CA 0.125 61.438 61.300 0.022 0.000 1.336 470 I CB 1.058 39.073 38.000 0.025 0.000 1.407 470 I HN 0.299 nan 8.210 nan 0.000 0.497 471 Q N 3.009 122.827 119.800 0.030 0.000 2.281 471 Q HA 0.171 4.545 4.340 0.056 0.000 0.215 471 Q C 0.145 176.163 176.000 0.029 0.000 0.867 471 Q CA -0.002 55.819 55.803 0.030 0.000 0.940 471 Q CB 0.939 29.687 28.738 0.017 0.000 1.111 471 Q HN 0.685 nan 8.270 nan 0.000 0.513 472 S N -0.887 114.831 115.700 0.030 0.000 2.546 472 S HA 0.383 4.886 4.470 0.056 0.000 0.274 472 S C -2.431 172.187 174.600 0.029 0.000 1.121 472 S CA -1.737 56.481 58.200 0.029 0.000 0.887 472 S CB 1.186 64.400 63.200 0.023 0.000 1.094 472 S HN -0.218 nan 8.310 nan 0.000 0.474 473 P HA 0.026 nan 4.420 nan 0.000 0.223 473 P C 0.261 177.567 177.300 0.010 0.000 1.144 473 P CA 1.057 64.161 63.100 0.007 0.000 0.783 473 P CB 0.076 31.770 31.700 -0.010 0.000 0.771 474 K N -1.043 119.369 120.400 0.020 0.000 2.374 474 K HA 0.045 4.398 4.320 0.056 0.000 0.196 474 K C -0.051 176.560 176.600 0.017 0.000 1.023 474 K CA 0.034 56.332 56.287 0.019 0.000 1.103 474 K CB 0.076 32.590 32.500 0.024 0.000 0.848 474 K HN 0.041 nan 8.250 nan 0.000 0.528 475 D N 1.174 121.585 120.400 0.017 0.000 2.600 475 D HA 0.025 4.699 4.640 0.056 0.000 0.226 475 D C 0.406 176.715 176.300 0.016 0.000 1.119 475 D CA 0.260 54.270 54.000 0.016 0.000 1.051 475 D CB 0.800 41.609 40.800 0.017 0.000 1.106 475 D HN -0.048 nan 8.370 nan 0.000 0.491 476 S N -0.157 115.552 115.700 0.016 0.000 2.353 476 S HA -0.135 4.369 4.470 0.056 0.000 0.222 476 S C 2.276 176.887 174.600 0.018 0.000 1.035 476 S CA 0.589 58.799 58.200 0.017 0.000 1.025 476 S CB 0.070 63.280 63.200 0.018 0.000 0.902 476 S HN 0.340 nan 8.310 nan 0.000 0.440 477 V N 2.124 122.048 119.914 0.017 0.000 2.255 477 V HA -0.193 3.960 4.120 0.056 0.000 0.247 477 V C 2.699 178.803 176.094 0.016 0.000 1.051 477 V CA 1.626 63.937 62.300 0.018 0.000 1.018 477 V CB -0.676 31.157 31.823 0.016 0.000 0.641 477 V HN 0.422 nan 8.190 nan 0.000 0.445 478 Q N -0.578 119.230 119.800 0.013 0.000 2.124 478 Q HA -0.101 4.273 4.340 0.056 0.000 0.202 478 Q C 2.265 178.268 176.000 0.005 0.000 0.977 478 Q CA 1.498 57.306 55.803 0.009 0.000 0.850 478 Q CB -0.367 28.376 28.738 0.007 0.000 0.901 478 Q HN 0.569 nan 8.270 nan 0.000 0.429 479 L N -0.040 121.188 121.223 0.009 0.000 2.093 479 L HA -0.125 4.249 4.340 0.056 0.000 0.208 479 L C 2.433 179.306 176.870 0.005 0.000 1.085 479 L CA 0.947 55.791 54.840 0.006 0.000 0.755 479 L CB -0.548 41.519 42.059 0.012 0.000 0.904 479 L HN 0.102 nan 8.230 nan 0.000 0.435 480 A N 0.319 123.150 122.820 0.018 0.000 1.902 480 A HA -0.266 4.088 4.320 0.056 0.000 0.217 480 A C 2.081 179.685 177.584 0.032 0.000 1.181 480 A CA 2.142 54.198 52.037 0.031 0.000 0.623 480 A CB -0.691 18.331 19.000 0.037 0.000 0.818 480 A HN 0.490 nan 8.150 nan 0.000 0.443 481 N N 0.545 119.258 118.700 0.022 0.000 2.058 481 N HA -0.097 4.677 4.740 0.056 0.000 0.191 481 N C 1.791 177.305 175.510 0.007 0.000 1.037 481 N CA 2.233 55.296 53.050 0.022 0.000 0.848 481 N CB -0.548 37.950 38.487 0.017 0.000 1.021 481 N HN 0.330 nan 8.380 nan 0.000 0.422 482 A N 0.701 123.509 122.820 -0.020 0.000 1.908 482 A HA -0.184 4.170 4.320 0.056 0.000 0.218 482 A C 2.229 179.769 177.584 -0.074 0.000 1.181 482 A CA 1.827 53.825 52.037 -0.064 0.000 0.627 482 A CB -0.737 18.220 19.000 -0.071 0.000 0.818 482 A HN 0.488 nan 8.150 nan 0.000 0.445 483 K N -0.757 119.609 120.400 -0.057 0.000 2.026 483 K HA -0.218 4.135 4.320 0.056 0.000 0.208 483 K C 2.080 178.649 176.600 -0.052 0.000 1.048 483 K CA 1.709 57.926 56.287 -0.116 0.000 0.929 483 K CB -0.139 32.309 32.500 -0.086 0.000 0.713 483 K HN 0.342 nan 8.250 nan 0.000 0.439 484 E N 0.963 121.215 120.200 0.087 0.000 2.077 484 E HA -0.141 4.242 4.350 0.056 0.000 0.193 484 E C 1.914 178.617 176.600 0.173 0.000 0.989 484 E CA 1.266 57.783 56.400 0.195 0.000 0.800 484 E CB -0.204 29.578 29.700 0.137 0.000 0.746 484 E HN 0.335 nan 8.360 nan 0.000 0.452 485 L N -0.445 120.837 121.223 0.099 0.000 2.093 485 L HA -0.126 4.248 4.340 0.056 0.000 0.208 485 L C 2.424 179.390 176.870 0.161 0.000 1.085 485 L CA 1.133 56.050 54.840 0.127 0.000 0.755 485 L CB -0.500 41.593 42.059 0.057 0.000 0.904 485 L HN 0.158 nan 8.230 nan 0.000 0.435 486 A N -0.926 121.916 122.820 0.037 0.000 1.898 486 A HA -0.216 4.137 4.320 0.056 0.000 0.216 486 A C 2.063 179.719 177.584 0.121 0.000 1.181 486 A CA 1.147 53.203 52.037 0.032 0.000 0.620 486 A CB -0.744 18.195 19.000 -0.101 0.000 0.819 486 A HN 0.272 nan 8.150 nan 0.000 0.442 487 Y N 0.907 121.250 120.300 0.071 0.000 1.993 487 Y HA -0.274 4.310 4.550 0.057 0.000 0.267 487 Y C 2.532 178.487 175.900 0.092 0.000 1.155 487 Y CA 1.938 60.074 58.100 0.060 0.000 1.105 487 Y CB -0.423 38.050 38.460 0.021 0.000 0.960 487 Y HN 0.228 nan 8.280 nan 0.000 0.486 488 K N -0.280 120.307 120.400 0.311 0.000 2.044 488 K HA -0.262 4.091 4.320 0.056 0.000 0.210 488 K C 2.039 178.828 176.600 0.315 0.000 1.049 488 K CA 1.877 58.344 56.287 0.301 0.000 0.927 488 K CB -0.485 32.185 32.500 0.284 0.000 0.713 488 K HN 0.277 nan 8.250 nan 0.000 0.443 489 E N 0.410 120.763 120.200 0.255 0.000 2.031 489 E HA -0.111 4.273 4.350 0.056 0.000 0.193 489 E C 2.084 178.771 176.600 0.145 0.000 0.994 489 E CA 1.711 58.215 56.400 0.175 0.000 0.800 489 E CB -0.685 29.113 29.700 0.163 0.000 0.752 489 E HN 0.336 nan 8.360 nan 0.000 0.447 490 G N -0.458 108.440 108.800 0.164 0.000 2.469 490 G HA2 -0.294 3.699 3.960 0.056 0.000 0.219 490 G HA3 -0.294 3.699 3.960 0.056 0.000 0.219 490 G C 1.566 176.536 174.900 0.116 0.000 1.150 490 G CA 0.927 46.105 45.100 0.130 0.000 0.763 490 G HN 0.372 nan 8.290 nan 0.000 0.561 491 F N -0.333 119.604 119.950 -0.022 0.000 2.149 491 F HA 0.165 4.725 4.527 0.054 0.000 0.294 491 F C 2.358 178.048 175.800 -0.183 0.000 1.095 491 F CA 0.893 58.794 58.000 -0.166 0.000 1.276 491 F CB 0.111 38.899 39.000 -0.354 0.000 1.023 491 F HN 0.128 nan 8.300 nan 0.000 0.480 492 Y N -0.212 120.152 120.300 0.106 0.000 2.397 492 Y HA 0.067 4.651 4.550 0.057 0.000 0.292 492 Y C 1.612 177.483 175.900 -0.048 0.000 1.115 492 Y CA 0.861 58.966 58.100 0.008 0.000 1.208 492 Y CB -0.431 38.093 38.460 0.108 0.000 1.046 492 Y HN 0.062 nan 8.280 nan 0.000 0.552 493 N N -0.825 117.946 118.700 0.119 0.000 2.171 493 N HA 0.159 4.933 4.740 0.056 0.000 0.212 493 N C 0.594 176.114 175.510 0.016 0.000 1.184 493 N CA 0.323 53.400 53.050 0.044 0.000 0.888 493 N CB 0.697 39.192 38.487 0.013 0.000 1.038 493 N HN 0.120 nan 8.380 nan 0.000 0.517 494 G N 0.063 108.867 108.800 0.007 0.000 2.444 494 G HA2 0.428 4.422 3.960 0.056 0.000 0.268 494 G HA3 0.428 4.422 3.960 0.056 0.000 0.268 494 G C -0.424 174.484 174.900 0.014 0.000 1.203 494 G CA 0.226 45.335 45.100 0.015 0.000 0.835 494 G HN -0.072 nan 8.290 nan 0.000 0.543 495 T N 3.323 117.913 114.554 0.060 0.000 2.861 495 T HA 0.383 4.767 4.350 0.056 0.000 0.287 495 T C 0.238 174.965 174.700 0.045 0.000 1.003 495 T CA -0.661 61.466 62.100 0.044 0.000 0.977 495 T CB 1.447 70.346 68.868 0.052 0.000 0.996 495 T HN 0.290 nan 8.240 nan 0.000 0.448 496 M N 3.295 122.905 119.600 0.016 0.000 2.219 496 M HA 0.237 4.751 4.480 0.056 0.000 0.353 496 M C 0.645 176.927 176.300 -0.030 0.000 1.304 496 M CA -0.210 55.087 55.300 -0.004 0.000 1.115 496 M CB 0.018 32.617 32.600 -0.002 0.000 1.664 496 M HN 0.588 nan 8.290 nan 0.000 0.459 497 L N 3.589 124.784 121.223 -0.047 0.000 2.728 497 L HA 0.434 4.807 4.340 0.056 0.000 0.238 497 L C 0.299 177.103 176.870 -0.109 0.000 1.143 497 L CA 0.129 54.938 54.840 -0.051 0.000 0.937 497 L CB 0.347 42.405 42.059 -0.002 0.000 1.225 497 L HN 0.600 nan 8.230 nan 0.000 0.507 498 I N -1.220 119.226 120.570 -0.207 0.000 2.984 498 I HA 0.605 4.809 4.170 0.056 0.000 0.303 498 I C 0.058 175.848 176.117 -0.545 0.000 1.381 498 I CA -0.149 60.957 61.300 -0.323 0.000 0.988 498 I CB 2.020 39.822 38.000 -0.329 0.000 1.307 498 I HN 0.121 nan 8.210 nan 0.000 0.460 499 G N 4.439 112.960 108.800 -0.465 0.000 2.681 499 G HA2 -0.263 3.730 3.960 0.056 0.000 0.220 499 G HA3 -0.263 3.730 3.960 0.056 0.000 0.220 499 G C 0.303 175.053 174.900 -0.250 0.000 1.353 499 G CA 0.360 45.223 45.100 -0.395 0.000 0.872 499 G HN 0.962 nan 8.290 nan 0.000 0.557 500 K N -0.942 119.310 120.400 -0.246 0.000 2.097 500 K HA -0.032 4.321 4.320 0.056 0.000 0.206 500 K C 1.415 177.702 176.600 -0.522 0.000 1.049 500 K CA 1.996 58.008 56.287 -0.459 0.000 0.933 500 K CB -0.180 31.884 32.500 -0.725 0.000 0.717 500 K HN 0.525 nan 8.250 nan 0.000 0.442 501 Y N 1.258 121.542 120.300 -0.027 0.000 2.683 501 Y HA 0.207 4.790 4.550 0.055 0.000 0.297 501 Y C -0.083 175.781 175.900 -0.061 0.000 1.147 501 Y CA -0.535 57.552 58.100 -0.023 0.000 1.274 501 Y CB 0.037 38.508 38.460 0.018 0.000 1.143 501 Y HN -0.096 nan 8.280 nan 0.000 0.527 502 K N 0.652 121.035 120.400 -0.028 0.000 2.489 502 K HA 0.287 4.641 4.320 0.056 0.000 0.278 502 K C 1.332 177.917 176.600 -0.024 0.000 1.000 502 K CA 1.321 57.575 56.287 -0.055 0.000 1.012 502 K CB 0.068 32.507 32.500 -0.102 0.000 0.903 502 K HN 0.543 nan 8.250 nan 0.000 0.485 503 G N 2.966 111.752 108.800 -0.024 0.000 2.299 503 G HA2 -0.225 3.769 3.960 0.056 0.000 0.237 503 G HA3 -0.225 3.769 3.960 0.056 0.000 0.237 503 G C -0.423 174.473 174.900 -0.006 0.000 1.027 503 G CA 0.213 45.299 45.100 -0.023 0.000 0.619 503 G HN 0.728 nan 8.290 nan 0.000 0.513 504 D N 1.894 122.306 120.400 0.021 0.000 2.362 504 D HA 0.447 5.121 4.640 0.056 0.000 0.242 504 D C 0.777 177.071 176.300 -0.010 0.000 1.132 504 D CA -0.070 53.942 54.000 0.020 0.000 0.907 504 D CB 0.625 41.464 40.800 0.065 0.000 1.195 504 D HN 0.111 nan 8.370 nan 0.000 0.429 505 K N 1.110 121.488 120.400 -0.036 0.000 2.448 505 K HA 0.039 4.393 4.320 0.056 0.000 0.278 505 K C 1.168 177.696 176.600 -0.120 0.000 1.009 505 K CA -0.159 56.083 56.287 -0.074 0.000 0.995 505 K CB 0.754 33.200 32.500 -0.091 0.000 0.917 505 K HN 0.153 nan 8.250 nan 0.000 0.481 506 V N 2.462 122.293 119.914 -0.139 0.000 2.317 506 V HA -0.301 3.852 4.120 0.056 0.000 0.251 506 V C 2.416 178.274 176.094 -0.393 0.000 1.065 506 V CA 2.237 64.426 62.300 -0.185 0.000 1.049 506 V CB -0.495 31.242 31.823 -0.144 0.000 0.651 506 V HN 0.855 nan 8.190 nan 0.000 0.450 507 E N -0.058 119.772 120.200 -0.616 0.000 2.097 507 E HA -0.284 4.099 4.350 0.056 0.000 0.196 507 E C 1.775 178.146 176.600 -0.382 0.000 1.000 507 E CA 1.840 57.714 56.400 -0.877 0.000 0.804 507 E CB -0.061 29.266 29.700 -0.622 0.000 0.740 507 E HN 0.684 nan 8.360 nan 0.000 0.454 508 D N -0.530 119.732 120.400 -0.230 0.000 2.216 508 D HA -0.017 4.656 4.640 0.056 0.000 0.208 508 D C 1.718 177.916 176.300 -0.170 0.000 0.960 508 D CA 1.006 54.920 54.000 -0.143 0.000 0.861 508 D CB -0.031 40.712 40.800 -0.095 0.000 0.985 508 D HN 0.265 nan 8.370 nan 0.000 0.493 509 A N 1.186 123.894 122.820 -0.186 0.000 2.016 509 A HA -0.109 4.244 4.320 0.056 0.000 0.217 509 A C 2.071 179.517 177.584 -0.230 0.000 1.162 509 A CA 0.966 52.842 52.037 -0.268 0.000 0.662 509 A CB -0.249 18.676 19.000 -0.124 0.000 0.812 509 A HN 0.064 nan 8.150 nan 0.000 0.450 510 K N 0.141 120.479 120.400 -0.104 0.000 2.009 510 K HA -0.121 4.232 4.320 0.056 0.000 0.210 510 K C -0.812 175.777 176.600 -0.018 0.000 1.049 510 K CA 1.741 58.026 56.287 -0.003 0.000 0.929 510 K CB -0.716 31.845 32.500 0.102 0.000 0.714 510 K HN 0.381 nan 8.250 nan 0.000 0.440 511 P HA -0.146 nan 4.420 nan 0.000 0.220 511 P C 0.395 177.658 177.300 -0.061 0.000 1.148 511 P CA 1.445 64.528 63.100 -0.027 0.000 0.803 511 P CB 0.050 31.742 31.700 -0.014 0.000 0.782 512 K N -0.135 120.169 120.400 -0.161 0.000 2.001 512 K HA -0.054 4.299 4.320 0.056 0.000 0.208 512 K C 2.204 178.765 176.600 -0.065 0.000 1.048 512 K CA 1.182 57.345 56.287 -0.208 0.000 0.932 512 K CB -0.949 31.181 32.500 -0.617 0.000 0.715 512 K HN -0.065 nan 8.250 nan 0.000 0.437 513 V N 2.304 122.178 119.914 -0.068 0.000 2.324 513 V HA -0.316 3.837 4.120 0.056 0.000 0.250 513 V C 2.438 178.591 176.094 0.097 0.000 1.060 513 V CA 1.951 64.362 62.300 0.185 0.000 1.042 513 V CB -0.481 31.482 31.823 0.232 0.000 0.650 513 V HN 0.376 nan 8.190 nan 0.000 0.450 514 K N -0.185 120.232 120.400 0.029 0.000 2.032 514 K HA -0.306 4.047 4.320 0.056 0.000 0.209 514 K C 2.285 178.888 176.600 0.005 0.000 1.048 514 K CA 2.146 58.431 56.287 -0.004 0.000 0.927 514 K CB -0.198 32.300 32.500 -0.004 0.000 0.712 514 K HN 0.393 nan 8.250 nan 0.000 0.441 515 Q N 1.306 121.121 119.800 0.025 0.000 2.050 515 Q HA -0.179 4.194 4.340 0.056 0.000 0.202 515 Q C 1.480 177.519 176.000 0.064 0.000 0.980 515 Q CA 2.320 58.147 55.803 0.040 0.000 0.840 515 Q CB -0.284 28.479 28.738 0.042 0.000 0.898 515 Q HN 0.389 nan 8.270 nan 0.000 0.424 516 D N -0.133 120.335 120.400 0.114 0.000 2.106 516 D HA -0.194 4.479 4.640 0.056 0.000 0.191 516 D C 1.966 178.314 176.300 0.080 0.000 0.997 516 D CA 1.341 55.436 54.000 0.158 0.000 0.834 516 D CB -0.370 40.613 40.800 0.306 0.000 0.956 516 D HN 0.297 nan 8.370 nan 0.000 0.448 517 L N 0.383 121.590 121.223 -0.026 0.000 2.012 517 L HA -0.177 4.197 4.340 0.056 0.000 0.210 517 L C 2.598 179.421 176.870 -0.079 0.000 1.073 517 L CA 0.827 55.557 54.840 -0.184 0.000 0.748 517 L CB -0.335 41.542 42.059 -0.304 0.000 0.891 517 L HN 0.033 nan 8.230 nan 0.000 0.431 518 I N -0.345 120.209 120.570 -0.026 0.000 2.142 518 I HA -0.312 3.891 4.170 0.056 0.000 0.240 518 I C 2.133 178.271 176.117 0.034 0.000 1.078 518 I CA 1.315 62.627 61.300 0.019 0.000 1.343 518 I CB -0.450 37.573 38.000 0.038 0.000 1.046 518 I HN 0.265 nan 8.210 nan 0.000 0.405 519 D N 0.812 121.237 120.400 0.041 0.000 2.149 519 D HA -0.188 4.485 4.640 0.056 0.000 0.198 519 D C 1.862 178.193 176.300 0.050 0.000 0.990 519 D CA 1.274 55.305 54.000 0.050 0.000 0.839 519 D CB -0.249 40.589 40.800 0.063 0.000 0.948 519 D HN 0.442 nan 8.370 nan 0.000 0.460 520 E N -0.563 119.667 120.200 0.050 0.000 2.502 520 E HA 0.210 4.593 4.350 0.056 0.000 0.194 520 E C 1.148 177.771 176.600 0.038 0.000 1.062 520 E CA 0.319 56.752 56.400 0.055 0.000 0.867 520 E CB 0.203 29.951 29.700 0.080 0.000 0.888 520 E HN 0.266 nan 8.360 nan 0.000 0.510 521 G N 1.017 109.834 108.800 0.027 0.000 2.153 521 G HA2 -0.300 3.694 3.960 0.056 0.000 0.252 521 G HA3 -0.300 3.694 3.960 0.056 0.000 0.252 521 G C 0.712 175.609 174.900 -0.006 0.000 0.994 521 G CA 0.364 45.480 45.100 0.025 0.000 0.698 521 G HN 0.326 nan 8.290 nan 0.000 0.521 522 L N -0.846 120.351 121.223 -0.043 0.000 2.554 522 L HA 0.608 4.981 4.340 0.056 0.000 0.225 522 L C 1.375 178.163 176.870 -0.137 0.000 1.104 522 L CA 0.895 55.673 54.840 -0.103 0.000 0.866 522 L CB 0.002 41.965 42.059 -0.161 0.000 1.047 522 L HN 0.609 nan 8.230 nan 0.000 0.468 523 A N 0.095 122.868 122.820 -0.079 0.000 2.602 523 A HA 0.772 5.126 4.320 0.056 0.000 0.290 523 A C -1.560 176.071 177.584 0.079 0.000 1.114 523 A CA -0.429 51.540 52.037 -0.114 0.000 0.683 523 A CB 1.499 20.385 19.000 -0.190 0.000 1.281 523 A HN 0.094 nan 8.150 nan 0.000 0.416 524 F N -1.973 117.938 119.950 -0.065 0.000 2.713 524 F HA 0.744 5.304 4.527 0.055 0.000 0.311 524 F C -1.110 174.715 175.800 0.042 0.000 1.141 524 F CA -1.209 56.784 58.000 -0.011 0.000 0.939 524 F CB 0.886 39.885 39.000 -0.002 0.000 1.325 524 F HN 0.418 nan 8.300 nan 0.000 0.453 525 V N 2.082 122.133 119.914 0.228 0.000 2.743 525 V HA 0.567 4.721 4.120 0.056 0.000 0.301 525 V C -1.043 175.264 176.094 0.355 0.000 1.057 525 V CA -0.495 61.903 62.300 0.163 0.000 1.006 525 V CB 1.470 33.348 31.823 0.092 0.000 1.024 525 V HN 0.932 nan 8.190 nan 0.000 0.473 526 Y N 2.683 123.044 120.300 0.103 0.000 2.521 526 Y HA 0.564 5.148 4.550 0.055 0.000 0.332 526 Y C -0.998 174.963 175.900 0.101 0.000 1.121 526 Y CA -1.106 57.077 58.100 0.139 0.000 1.037 526 Y CB 1.394 39.983 38.460 0.215 0.000 1.330 526 Y HN 0.530 nan 8.280 nan 0.000 0.452 527 N N 3.098 121.718 118.700 -0.133 0.000 2.443 527 N HA 0.372 5.145 4.740 0.056 0.000 0.293 527 N C -1.088 174.319 175.510 -0.172 0.000 1.159 527 N CA -0.695 52.224 53.050 -0.217 0.000 0.904 527 N CB 2.193 40.632 38.487 -0.080 0.000 1.214 527 N HN 0.835 nan 8.380 nan 0.000 0.513 528 E N 0.000 120.106 120.200 -0.156 0.000 2.725 528 E HA 0.000 4.383 4.350 0.056 0.000 0.291 528 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 528 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 528 E HN 0.000 nan 8.360 nan 0.000 0.440