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 2wfe_1_B 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 3.960 3.960 0.000 0.000 0.244 279 G C 0.000 174.713 174.900 -0.311 0.000 0.946 279 G CA 0.000 44.998 45.100 -0.170 0.000 0.502 280 Y N -0.161 120.024 120.300 -0.191 0.000 2.605 280 Y HA 0.671 5.221 4.550 0.000 0.000 0.343 280 Y C 0.099 175.959 175.900 -0.068 0.000 1.036 280 Y CA -1.226 56.800 58.100 -0.123 0.000 1.065 280 Y CB 2.676 41.057 38.460 -0.133 0.000 1.288 280 Y HN 0.219 nan 8.280 nan 0.000 0.481 281 V N 1.580 121.552 119.914 0.096 0.000 2.370 281 V HA 0.538 4.658 4.120 0.000 0.000 0.283 281 V C 0.187 176.190 176.094 -0.152 0.000 1.023 281 V CA -0.817 61.452 62.300 -0.052 0.000 0.857 281 V CB 1.163 32.942 31.823 -0.074 0.000 0.985 281 V HN 0.916 nan 8.190 nan 0.000 0.443 282 G N 5.794 114.291 108.800 -0.504 0.000 2.350 282 G HA2 0.522 4.483 3.960 0.000 0.000 0.306 282 G HA3 0.522 4.483 3.960 0.000 0.000 0.306 282 G C -0.304 174.166 174.900 -0.716 0.000 1.094 282 G CA -0.401 44.201 45.100 -0.829 0.000 0.953 282 G HN 0.512 nan 8.290 nan 0.000 0.420 283 I N 2.146 122.487 120.570 -0.382 0.000 2.352 283 I HA 0.153 4.323 4.170 0.000 0.000 0.290 283 I C 0.374 176.355 176.117 -0.227 0.000 1.036 283 I CA -0.451 60.689 61.300 -0.266 0.000 1.336 283 I CB 1.419 39.315 38.000 -0.174 0.000 1.407 283 I HN 0.372 nan 8.210 nan 0.000 0.497 284 K N 7.098 127.372 120.400 -0.211 0.000 2.262 284 K HA 0.397 4.717 4.320 0.000 0.000 0.288 284 K C -0.338 176.245 176.600 -0.027 0.000 1.090 284 K CA -0.037 56.123 56.287 -0.213 0.000 0.918 284 K CB 0.360 32.554 32.500 -0.510 0.000 1.139 284 K HN 0.455 nan 8.250 nan 0.000 0.462 285 I N 3.585 124.191 120.570 0.059 0.000 2.301 285 I HA 0.150 4.320 4.170 0.000 0.000 0.292 285 I C 0.336 176.578 176.117 0.209 0.000 1.046 285 I CA -0.752 60.604 61.300 0.094 0.000 1.282 285 I CB 0.762 38.764 38.000 0.005 0.000 1.409 285 I HN 0.347 nan 8.210 nan 0.000 0.484 286 R N 5.827 126.463 120.500 0.227 0.000 2.316 286 R HA 0.251 4.591 4.340 0.000 0.000 0.314 286 R C -0.910 175.396 176.300 0.011 0.000 1.069 286 R CA -0.378 55.808 56.100 0.143 0.000 0.959 286 R CB 0.395 30.778 30.300 0.138 0.000 0.987 286 R HN 0.465 nan 8.270 nan 0.000 0.446 287 L N 5.165 126.362 121.223 -0.044 0.000 2.369 287 L HA 0.180 4.520 4.340 0.000 0.000 0.279 287 L C 1.140 177.951 176.870 -0.098 0.000 1.108 287 L CA 0.832 55.624 54.840 -0.081 0.000 0.852 287 L CB 1.085 43.090 42.059 -0.089 0.000 1.169 287 L HN 1.029 nan 8.230 nan 0.000 0.452 288 T N -0.235 114.262 114.554 -0.095 0.000 3.004 288 T HA 0.213 4.563 4.350 0.000 0.000 0.243 288 T C 0.056 174.693 174.700 -0.106 0.000 1.020 288 T CA 0.139 62.189 62.100 -0.084 0.000 1.145 288 T CB 0.056 68.887 68.868 -0.061 0.000 0.876 288 T HN 0.483 nan 8.240 nan 0.000 0.449 289 D N 1.627 121.949 120.400 -0.129 0.000 2.696 289 D HA 0.525 5.165 4.640 0.000 0.000 0.251 289 D C -0.562 175.625 176.300 -0.189 0.000 1.188 289 D CA -0.676 53.238 54.000 -0.143 0.000 0.876 289 D CB 2.368 43.100 40.800 -0.112 0.000 1.334 289 D HN 0.428 nan 8.370 nan 0.000 0.540 290 V N -0.097 119.675 119.914 -0.237 0.000 2.732 290 V HA 0.781 4.902 4.120 0.000 0.000 0.297 290 V C 0.743 176.722 176.094 -0.190 0.000 1.060 290 V CA -1.142 60.990 62.300 -0.281 0.000 1.038 290 V CB 1.009 32.541 31.823 -0.486 0.000 1.003 290 V HN 0.645 nan 8.190 nan 0.000 0.481 291 A N 5.030 127.754 122.820 -0.160 0.000 2.483 291 A HA 0.444 4.764 4.320 0.000 0.000 0.238 291 A C -0.560 176.993 177.584 -0.053 0.000 1.070 291 A CA -0.718 51.264 52.037 -0.093 0.000 0.770 291 A CB -0.327 18.633 19.000 -0.067 0.000 1.008 291 A HN 0.853 nan 8.150 nan 0.000 0.497 292 P HA -0.284 nan 4.420 nan 0.000 0.216 292 P C 1.200 178.503 177.300 0.006 0.000 1.154 292 P CA 1.925 65.023 63.100 -0.004 0.000 0.865 292 P CB -0.014 31.697 31.700 0.019 0.000 0.789 293 Q N -0.222 119.591 119.800 0.022 0.000 2.297 293 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 293 Q C 1.981 178.013 176.000 0.053 0.000 0.962 293 Q CA 1.726 57.551 55.803 0.035 0.000 0.879 293 Q CB -1.151 27.614 28.738 0.045 0.000 0.947 293 Q HN 0.190 nan 8.270 nan 0.000 0.462 294 A N 1.344 124.193 122.820 0.049 0.000 1.930 294 A HA -0.124 4.196 4.320 0.000 0.000 0.215 294 A C 2.169 179.820 177.584 0.112 0.000 1.176 294 A CA 0.926 53.031 52.037 0.112 0.000 0.632 294 A CB -0.333 18.693 19.000 0.044 0.000 0.819 294 A HN 0.410 nan 8.150 nan 0.000 0.445 295 Q N -0.447 119.348 119.800 -0.008 0.000 2.096 295 Q HA -0.283 4.057 4.340 0.000 0.000 0.208 295 Q C 1.985 178.009 176.000 0.041 0.000 0.993 295 Q CA 1.971 57.761 55.803 -0.020 0.000 0.862 295 Q CB -0.218 28.494 28.738 -0.043 0.000 0.915 295 Q HN 0.686 nan 8.270 nan 0.000 0.416 296 E N 0.552 120.769 120.200 0.030 0.000 2.058 296 E HA -0.199 4.151 4.350 0.000 0.000 0.194 296 E C 1.757 178.353 176.600 -0.007 0.000 0.997 296 E CA 0.893 57.298 56.400 0.009 0.000 0.801 296 E CB -0.220 29.481 29.700 0.002 0.000 0.746 296 E HN 0.171 nan 8.360 nan 0.000 0.450 297 L N -0.637 120.600 121.223 0.022 0.000 2.017 297 L HA -0.123 4.217 4.340 0.000 0.000 0.208 297 L C 1.878 178.594 176.870 -0.258 0.000 1.073 297 L CA 1.560 56.341 54.840 -0.098 0.000 0.745 297 L CB -0.349 41.705 42.059 -0.008 0.000 0.894 297 L HN 0.116 nan 8.230 nan 0.000 0.432 298 F N -0.031 119.776 119.950 -0.238 0.000 2.134 298 F HA -0.184 4.343 4.527 0.000 0.000 0.299 298 F C 2.545 178.221 175.800 -0.207 0.000 1.097 298 F CA 1.567 59.435 58.000 -0.221 0.000 1.264 298 F CB -0.560 38.405 39.000 -0.059 0.000 1.001 298 F HN 0.022 nan 8.300 nan 0.000 0.479 299 K N 0.410 120.836 120.400 0.044 0.000 2.026 299 K HA -0.231 4.089 4.320 0.000 0.000 0.208 299 K C 2.151 178.699 176.600 -0.086 0.000 1.048 299 K CA 1.527 57.803 56.287 -0.018 0.000 0.929 299 K CB -0.163 32.330 32.500 -0.012 0.000 0.713 299 K HN 0.056 nan 8.250 nan 0.000 0.439 300 K N 0.363 120.685 120.400 -0.130 0.000 2.283 300 K HA -0.136 4.185 4.320 0.000 0.000 0.202 300 K C 0.828 177.291 176.600 -0.229 0.000 1.048 300 K CA 1.231 57.422 56.287 -0.160 0.000 0.948 300 K CB 0.239 32.643 32.500 -0.160 0.000 0.742 300 K HN -0.028 nan 8.250 nan 0.000 0.458 301 E N -0.516 119.477 120.200 -0.345 0.000 2.499 301 E HA 0.134 4.484 4.350 0.000 0.000 0.199 301 E C -0.469 175.983 176.600 -0.247 0.000 1.016 301 E CA 0.017 56.173 56.400 -0.406 0.000 0.933 301 E CB 0.544 29.696 29.700 -0.913 0.000 1.050 301 E HN 0.206 nan 8.360 nan 0.000 0.462 302 S N -0.923 114.681 115.700 -0.159 0.000 3.270 302 S HA -0.251 4.219 4.470 0.000 0.000 0.293 302 S C 0.040 174.597 174.600 -0.071 0.000 1.278 302 S CA 0.689 58.834 58.200 -0.091 0.000 1.038 302 S CB -1.356 61.798 63.200 -0.076 0.000 1.218 302 S HN 0.298 nan 8.310 nan 0.000 0.659 303 L N 2.885 124.064 121.223 -0.073 0.000 2.264 303 L HA 0.578 4.918 4.340 0.000 0.000 0.287 303 L C -0.443 176.504 176.870 0.127 0.000 1.039 303 L CA -0.215 54.611 54.840 -0.024 0.000 0.829 303 L CB 0.995 42.994 42.059 -0.099 0.000 1.211 303 L HN 0.068 nan 8.230 nan 0.000 0.427 304 D N 3.082 123.524 120.400 0.071 0.000 2.280 304 D HA 0.137 4.777 4.640 0.000 0.000 0.243 304 D C 1.219 177.556 176.300 0.061 0.000 1.129 304 D CA -0.249 53.790 54.000 0.064 0.000 0.848 304 D CB 1.746 42.563 40.800 0.029 0.000 1.107 304 D HN 0.403 nan 8.370 nan 0.000 0.471 305 V N 3.070 122.998 119.914 0.024 0.000 2.594 305 V HA -0.123 3.997 4.120 0.000 0.000 0.253 305 V C 1.972 178.053 176.094 -0.022 0.000 1.069 305 V CA 0.927 63.216 62.300 -0.018 0.000 1.082 305 V CB -0.503 31.243 31.823 -0.129 0.000 0.680 305 V HN 0.388 nan 8.190 nan 0.000 0.469 306 K N 0.528 120.917 120.400 -0.018 0.000 2.167 306 K HA -0.004 4.316 4.320 0.000 0.000 0.203 306 K C 2.087 178.689 176.600 0.005 0.000 1.052 306 K CA 1.347 57.626 56.287 -0.014 0.000 0.956 306 K CB 0.045 32.535 32.500 -0.017 0.000 0.735 306 K HN 0.670 nan 8.250 nan 0.000 0.451 307 E N 0.310 120.521 120.200 0.018 0.000 2.140 307 E HA 0.014 4.364 4.350 0.000 0.000 0.191 307 E C 0.452 177.083 176.600 0.052 0.000 0.973 307 E CA 0.291 56.710 56.400 0.032 0.000 0.829 307 E CB 0.250 29.971 29.700 0.035 0.000 0.781 307 E HN 0.191 nan 8.360 nan 0.000 0.466 308 N N 1.006 119.749 118.700 0.071 0.000 2.485 308 N HA 0.192 4.932 4.740 0.000 0.000 0.280 308 N C -0.535 175.019 175.510 0.072 0.000 1.205 308 N CA -0.295 52.832 53.050 0.129 0.000 0.959 308 N CB 1.084 39.711 38.487 0.234 0.000 1.206 308 N HN -0.112 nan 8.380 nan 0.000 0.545 309 K N 1.240 121.684 120.400 0.072 0.000 2.292 309 K HA 0.370 4.690 4.320 0.000 0.000 0.270 309 K C -0.972 175.499 176.600 -0.215 0.000 1.062 309 K CA -0.411 55.787 56.287 -0.149 0.000 0.916 309 K CB 0.957 33.411 32.500 -0.077 0.000 1.166 309 K HN 0.211 nan 8.250 nan 0.000 0.458 310 V N 4.852 124.570 119.914 -0.327 0.000 2.376 310 V HA 0.292 4.412 4.120 0.000 0.000 0.287 310 V C -1.129 174.836 176.094 -0.215 0.000 1.015 310 V CA -0.946 61.305 62.300 -0.083 0.000 0.834 310 V CB 0.312 32.201 31.823 0.110 0.000 1.001 310 V HN 0.528 nan 8.190 nan 0.000 0.428 311 Y N 4.136 124.606 120.300 0.283 0.000 2.377 311 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 311 Y C 0.110 176.072 175.900 0.103 0.000 1.011 311 Y CA -1.011 57.193 58.100 0.172 0.000 1.093 311 Y CB 1.534 40.099 38.460 0.176 0.000 1.201 311 Y HN 0.434 nan 8.280 nan 0.000 0.455 312 L N 3.806 125.127 121.223 0.164 0.000 2.319 312 L HA 0.385 4.725 4.340 0.000 0.000 0.280 312 L C -0.619 176.244 176.870 -0.011 0.000 1.099 312 L CA -0.637 54.229 54.840 0.044 0.000 0.828 312 L CB 0.576 42.618 42.059 -0.029 0.000 1.150 312 L HN 0.381 nan 8.230 nan 0.000 0.442 313 V N 3.711 123.573 119.914 -0.085 0.000 2.333 313 V HA 0.547 4.667 4.120 0.000 0.000 0.274 313 V C 0.349 176.362 176.094 -0.135 0.000 1.028 313 V CA -0.490 61.695 62.300 -0.192 0.000 0.851 313 V CB 1.166 32.768 31.823 -0.369 0.000 1.000 313 V HN 0.825 nan 8.190 nan 0.000 0.456 314 A N 4.425 127.169 122.820 -0.128 0.000 2.304 314 A HA 0.882 5.203 4.320 0.000 0.000 0.323 314 A C 0.285 177.819 177.584 -0.084 0.000 1.195 314 A CA -0.374 51.619 52.037 -0.073 0.000 0.826 314 A CB 1.124 20.101 19.000 -0.039 0.000 1.184 314 A HN 1.160 nan 8.150 nan 0.000 0.496 315 A N 1.879 124.681 122.820 -0.031 0.000 2.363 315 A HA 0.672 4.992 4.320 0.000 0.000 0.270 315 A C 0.374 178.031 177.584 0.122 0.000 1.121 315 A CA 0.239 52.303 52.037 0.045 0.000 0.800 315 A CB 0.392 19.393 19.000 0.002 0.000 1.052 315 A HN 1.173 nan 8.150 nan 0.000 0.493 316 T N 1.251 115.905 114.554 0.167 0.000 2.883 316 T HA 0.534 4.884 4.350 0.000 0.000 0.301 316 T C 0.217 175.001 174.700 0.141 0.000 1.158 316 T CA -0.504 61.691 62.100 0.157 0.000 1.007 316 T CB 0.754 69.662 68.868 0.066 0.000 1.186 316 T HN 0.430 nan 8.240 nan 0.000 0.499 317 L N 1.927 123.203 121.223 0.089 0.000 2.664 317 L HA 0.438 4.779 4.340 0.000 0.000 0.233 317 L C 1.142 178.047 176.870 0.058 0.000 1.113 317 L CA 0.058 54.898 54.840 0.001 0.000 0.896 317 L CB 0.195 42.229 42.059 -0.042 0.000 1.163 317 L HN 0.384 nan 8.230 nan 0.000 0.497 318 R N 0.647 121.189 120.500 0.070 0.000 2.868 318 R HA 0.202 4.542 4.340 0.000 0.000 0.289 318 R C -1.851 174.467 176.300 0.030 0.000 1.443 318 R CA -1.284 54.846 56.100 0.050 0.000 1.651 318 R CB 0.690 31.031 30.300 0.068 0.000 1.242 318 R HN -0.073 nan 8.270 nan 0.000 0.621 319 P HA -0.208 nan 4.420 nan 0.000 0.225 319 P C 0.928 178.228 177.300 0.001 0.000 1.148 319 P CA 1.157 64.241 63.100 -0.026 0.000 0.779 319 P CB 0.358 32.032 31.700 -0.044 0.000 0.780 320 E N 0.785 121.021 120.200 0.060 0.000 2.338 320 E HA -0.113 4.237 4.350 0.000 0.000 0.197 320 E C 1.200 177.930 176.600 0.217 0.000 1.007 320 E CA 1.638 58.129 56.400 0.152 0.000 0.849 320 E CB -1.381 28.395 29.700 0.127 0.000 0.774 320 E HN 0.307 nan 8.360 nan 0.000 0.506 321 T N -2.160 112.473 114.554 0.131 0.000 3.086 321 T HA 0.164 4.514 4.350 0.000 0.000 0.250 321 T C 1.598 176.370 174.700 0.120 0.000 1.074 321 T CA -0.280 61.913 62.100 0.155 0.000 0.988 321 T CB -0.017 68.916 68.868 0.108 0.000 0.988 321 T HN -0.116 nan 8.240 nan 0.000 0.530 322 M N 0.877 120.483 119.600 0.010 0.000 2.358 322 M HA 0.048 4.528 4.480 0.000 0.000 0.264 322 M C 1.334 177.623 176.300 -0.018 0.000 1.064 322 M CA 0.915 56.181 55.300 -0.058 0.000 1.093 322 M CB -1.338 31.165 32.600 -0.163 0.000 1.401 322 M HN 0.403 nan 8.290 nan 0.000 0.440 323 Y N -0.118 120.266 120.300 0.139 0.000 2.274 323 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 323 Y C 2.399 178.342 175.900 0.072 0.000 1.145 323 Y CA 1.331 59.496 58.100 0.108 0.000 1.203 323 Y CB -1.007 37.497 38.460 0.074 0.000 0.984 323 Y HN 0.318 nan 8.280 nan 0.000 0.533 324 G N -0.365 108.567 108.800 0.220 0.000 3.383 324 G HA2 0.063 4.023 3.960 0.000 0.000 0.251 324 G HA3 0.063 4.023 3.960 0.000 0.000 0.251 324 G C 0.030 174.986 174.900 0.093 0.000 1.203 324 G CA -0.355 44.831 45.100 0.144 0.000 0.852 324 G HN 0.248 nan 8.290 nan 0.000 0.531 325 Q N 0.335 120.175 119.800 0.067 0.000 2.311 325 Q HA 0.234 4.574 4.340 0.000 0.000 0.272 325 Q C 1.321 177.325 176.000 0.006 0.000 1.012 325 Q CA 0.607 56.420 55.803 0.017 0.000 0.891 325 Q CB 0.927 29.660 28.738 -0.008 0.000 1.201 325 Q HN 0.360 nan 8.270 nan 0.000 0.391 326 T N -2.434 112.104 114.554 -0.026 0.000 2.959 326 T HA 0.200 4.551 4.350 0.000 0.000 0.254 326 T C 0.807 175.456 174.700 -0.084 0.000 1.003 326 T CA 0.284 62.369 62.100 -0.026 0.000 0.950 326 T CB 0.024 68.897 68.868 0.008 0.000 1.090 326 T HN 0.782 nan 8.240 nan 0.000 0.503 327 C N -0.543 118.649 119.300 -0.180 0.000 3.133 327 C HA 0.862 5.322 4.460 0.000 0.000 0.370 327 C C -1.431 173.342 174.990 -0.361 0.000 2.940 327 C CA -0.869 57.993 59.018 -0.260 0.000 1.183 327 C CB 1.446 29.006 27.740 -0.301 0.000 3.321 327 C HN 0.559 nan 8.230 nan 0.000 0.419 328 C N 0.850 119.880 119.300 -0.449 0.000 2.782 328 C HA 0.801 5.261 4.460 0.000 0.000 0.328 328 C C -1.767 173.001 174.990 -0.370 0.000 1.145 328 C CA -0.274 58.520 59.018 -0.373 0.000 1.358 328 C CB 0.347 27.971 27.740 -0.193 0.000 1.841 328 C HN 0.678 nan 8.230 nan 0.000 0.477 329 F N 4.974 124.917 119.950 -0.013 0.000 2.443 329 F HA 0.702 5.230 4.527 0.000 0.000 0.335 329 F C 0.515 176.316 175.800 0.002 0.000 1.104 329 F CA -0.507 57.493 58.000 -0.000 0.000 1.013 329 F CB 1.839 40.848 39.000 0.015 0.000 1.136 329 F HN 0.605 nan 8.300 nan 0.000 0.470 330 V N -0.715 119.340 119.914 0.235 0.000 3.078 330 V HA 0.764 4.884 4.120 0.000 0.000 0.311 330 V C -0.541 175.695 176.094 0.237 0.000 1.138 330 V CA -0.965 61.444 62.300 0.181 0.000 1.007 330 V CB 1.595 33.392 31.823 -0.043 0.000 1.045 330 V HN 0.685 nan 8.190 nan 0.000 0.432 331 S N 2.034 117.929 115.700 0.327 0.000 2.480 331 S HA 0.583 5.053 4.470 0.000 0.000 0.286 331 S C -1.621 173.114 174.600 0.225 0.000 1.180 331 S CA -1.280 57.047 58.200 0.211 0.000 1.075 331 S CB 1.443 64.724 63.200 0.135 0.000 0.996 331 S HN 0.755 nan 8.310 nan 0.000 0.487 332 P HA -0.027 nan 4.420 nan 0.000 0.219 332 P C 0.464 177.823 177.300 0.097 0.000 1.146 332 P CA 1.201 64.378 63.100 0.129 0.000 0.808 332 P CB 0.130 31.887 31.700 0.095 0.000 0.779 333 K N -1.248 119.191 120.400 0.066 0.000 2.444 333 K HA 0.140 4.461 4.320 0.000 0.000 0.193 333 K C 0.534 177.123 176.600 -0.018 0.000 1.024 333 K CA 0.072 56.375 56.287 0.026 0.000 1.077 333 K CB 0.050 32.560 32.500 0.017 0.000 0.833 333 K HN 0.215 nan 8.250 nan 0.000 0.517 334 I N 1.964 122.503 120.570 -0.052 0.000 2.331 334 I HA 0.052 4.222 4.170 0.000 0.000 0.292 334 I C -0.351 175.607 176.117 -0.265 0.000 0.998 334 I CA -0.567 60.580 61.300 -0.255 0.000 1.267 334 I CB 1.145 38.811 38.000 -0.558 0.000 1.386 334 I HN -0.081 nan 8.210 nan 0.000 0.476 335 D N 7.147 127.427 120.400 -0.201 0.000 2.422 335 D HA 0.155 4.795 4.640 0.000 0.000 0.227 335 D C -0.518 175.694 176.300 -0.147 0.000 1.190 335 D CA 0.095 54.040 54.000 -0.092 0.000 0.905 335 D CB 0.396 41.173 40.800 -0.038 0.000 1.034 335 D HN 0.237 nan 8.370 nan 0.000 0.507 336 Y N 0.366 120.677 120.300 0.017 0.000 2.336 336 Y HA 0.378 4.928 4.550 0.000 0.000 0.331 336 Y C 1.538 177.383 175.900 -0.091 0.000 1.211 336 Y CA -0.393 57.715 58.100 0.012 0.000 1.346 336 Y CB 0.994 39.473 38.460 0.032 0.000 1.271 336 Y HN 0.220 nan 8.280 nan 0.000 0.538 337 G N 0.874 109.692 108.800 0.029 0.000 2.389 337 G HA2 0.510 4.470 3.960 0.000 0.000 0.317 337 G HA3 0.510 4.470 3.960 0.000 0.000 0.317 337 G C -1.476 173.016 174.900 -0.681 0.000 1.137 337 G CA -0.640 44.175 45.100 -0.474 0.000 0.870 337 G HN 0.456 nan 8.290 nan 0.000 0.496 338 V N 1.728 121.025 119.914 -1.029 0.000 2.347 338 V HA 0.451 4.572 4.120 0.000 0.000 0.280 338 V C -0.852 174.726 176.094 -0.861 0.000 1.021 338 V CA -0.470 61.323 62.300 -0.846 0.000 0.847 338 V CB 0.427 31.533 31.823 -1.195 0.000 0.990 338 V HN 0.516 nan 8.190 nan 0.000 0.444 339 F N 1.856 121.657 119.950 -0.250 0.000 2.480 339 F HA 0.422 4.949 4.527 0.000 0.000 0.329 339 F C 0.435 176.230 175.800 -0.008 0.000 1.091 339 F CA -0.976 56.828 58.000 -0.327 0.000 0.972 339 F CB 1.314 39.708 39.000 -1.010 0.000 1.150 339 F HN 0.417 nan 8.300 nan 0.000 0.467 340 D N 2.160 122.708 120.400 0.246 0.000 2.348 340 D HA 0.233 4.873 4.640 0.000 0.000 0.259 340 D C 0.695 177.047 176.300 0.086 0.000 1.296 340 D CA 0.191 54.327 54.000 0.226 0.000 0.931 340 D CB 1.168 42.099 40.800 0.218 0.000 1.067 340 D HN 0.621 nan 8.370 nan 0.000 0.503 341 A N 3.232 125.947 122.820 -0.176 0.000 2.169 341 A HA 0.490 4.810 4.320 0.000 0.000 0.212 341 A C 1.210 178.616 177.584 -0.296 0.000 1.153 341 A CA 0.671 52.506 52.037 -0.337 0.000 0.756 341 A CB -0.506 17.729 19.000 -1.274 0.000 0.813 341 A HN 1.001 nan 8.150 nan 0.000 0.471 342 G N -0.770 107.865 108.800 -0.276 0.000 2.712 342 G HA2 0.107 4.067 3.960 0.000 0.000 0.686 342 G HA3 0.107 4.067 3.960 0.000 0.000 0.686 342 G C -0.167 174.594 174.900 -0.232 0.000 1.181 342 G CA -0.318 44.656 45.100 -0.209 0.000 0.762 342 G HN 0.864 nan 8.290 nan 0.000 0.641 343 N N -0.977 117.622 118.700 -0.168 0.000 2.782 343 N HA -0.133 4.607 4.740 0.000 0.000 0.251 343 N C 1.814 177.235 175.510 -0.148 0.000 1.101 343 N CA 3.064 56.036 53.050 -0.130 0.000 0.764 343 N CB -1.287 37.138 38.487 -0.104 0.000 1.122 343 N HN 2.721 nan 8.380 nan 0.000 0.561 344 G N -1.223 107.431 108.800 -0.243 0.000 2.176 344 G HA2 -0.281 3.680 3.960 0.000 0.000 0.253 344 G HA3 -0.281 3.680 3.960 0.000 0.000 0.253 344 G C -0.356 174.292 174.900 -0.419 0.000 0.979 344 G CA 0.426 45.354 45.100 -0.287 0.000 0.641 344 G HN 0.484 nan 8.290 nan 0.000 0.530 345 D N -0.184 119.977 120.400 -0.398 0.000 2.304 345 D HA 0.584 5.224 4.640 0.000 0.000 0.247 345 D C -0.202 175.712 176.300 -0.643 0.000 1.089 345 D CA 0.407 54.245 54.000 -0.270 0.000 0.910 345 D CB 0.682 41.406 40.800 -0.127 0.000 1.199 345 D HN 0.221 nan 8.370 nan 0.000 0.426 346 Y N 0.571 120.920 120.300 0.081 0.000 2.391 346 Y HA 0.359 4.909 4.550 0.000 0.000 0.341 346 Y C -0.347 175.807 175.900 0.425 0.000 0.965 346 Y CA -0.996 57.162 58.100 0.096 0.000 1.067 346 Y CB 1.215 39.710 38.460 0.058 0.000 1.199 346 Y HN 0.128 nan 8.280 nan 0.000 0.450 347 F N 3.634 123.788 119.950 0.339 0.000 2.469 347 F HA 0.535 5.062 4.527 0.000 0.000 0.332 347 F C -0.110 175.856 175.800 0.277 0.000 1.103 347 F CA -2.126 56.069 58.000 0.326 0.000 0.979 347 F CB 1.405 40.619 39.000 0.356 0.000 1.137 347 F HN 0.303 nan 8.300 nan 0.000 0.463 348 I N 3.724 124.522 120.570 0.380 0.000 2.371 348 I HA 0.345 4.515 4.170 0.000 0.000 0.282 348 I C 0.008 176.281 176.117 0.260 0.000 1.031 348 I CA -0.011 61.430 61.300 0.235 0.000 1.180 348 I CB 0.739 38.796 38.000 0.095 0.000 1.336 348 I HN 0.680 nan 8.210 nan 0.000 0.467 349 T N 0.203 115.011 114.554 0.424 0.000 2.590 349 T HA 0.459 4.809 4.350 0.000 0.000 0.282 349 T C 0.061 175.055 174.700 0.491 0.000 0.989 349 T CA -0.718 61.629 62.100 0.413 0.000 1.091 349 T CB 1.303 70.313 68.868 0.237 0.000 1.460 349 T HN 0.368 nan 8.240 nan 0.000 0.499 350 T N -1.190 113.548 114.554 0.306 0.000 2.913 350 T HA 0.391 4.741 4.350 0.000 0.000 0.287 350 T C 1.124 175.977 174.700 0.256 0.000 1.008 350 T CA -0.229 61.983 62.100 0.187 0.000 1.067 350 T CB 1.361 70.262 68.868 0.054 0.000 0.996 350 T HN 0.827 nan 8.240 nan 0.000 0.513 351 E N 1.296 121.663 120.200 0.278 0.000 2.086 351 E HA -0.271 4.080 4.350 0.000 0.000 0.200 351 E C 2.273 178.929 176.600 0.094 0.000 1.012 351 E CA 1.729 58.314 56.400 0.308 0.000 0.812 351 E CB -0.112 29.724 29.700 0.226 0.000 0.743 351 E HN 0.704 nan 8.360 nan 0.000 0.453 352 R N -0.248 120.270 120.500 0.031 0.000 2.103 352 R HA -0.226 4.114 4.340 0.000 0.000 0.234 352 R C 2.323 178.612 176.300 -0.018 0.000 1.132 352 R CA 1.781 57.862 56.100 -0.033 0.000 0.925 352 R CB -0.664 29.623 30.300 -0.021 0.000 0.842 352 R HN 0.296 nan 8.270 nan 0.000 0.430 353 A N 0.107 122.940 122.820 0.023 0.000 1.948 353 A HA -0.223 4.097 4.320 0.000 0.000 0.220 353 A C 2.022 179.588 177.584 -0.030 0.000 1.177 353 A CA 1.561 53.609 52.037 0.018 0.000 0.636 353 A CB -0.782 18.211 19.000 -0.011 0.000 0.815 353 A HN 0.574 nan 8.150 nan 0.000 0.449 354 F N -0.112 119.700 119.950 -0.230 0.000 2.661 354 F HA 0.071 4.598 4.527 0.000 0.000 0.298 354 F C 1.993 177.662 175.800 -0.219 0.000 1.137 354 F CA 1.377 59.158 58.000 -0.366 0.000 1.454 354 F CB 0.029 38.412 39.000 -1.027 0.000 1.103 354 F HN 0.182 nan 8.300 nan 0.000 0.577 355 K N -0.053 120.287 120.400 -0.101 0.000 2.167 355 K HA -0.138 4.183 4.320 0.000 0.000 0.203 355 K C 1.896 178.509 176.600 0.021 0.000 1.052 355 K CA 0.941 57.135 56.287 -0.154 0.000 0.956 355 K CB -0.096 32.151 32.500 -0.422 0.000 0.735 355 K HN 0.140 nan 8.250 nan 0.000 0.451 356 N N 0.809 119.512 118.700 0.005 0.000 2.171 356 N HA -0.070 4.670 4.740 0.000 0.000 0.184 356 N C 1.654 177.220 175.510 0.093 0.000 1.021 356 N CA 1.252 54.361 53.050 0.098 0.000 0.854 356 N CB -0.013 38.576 38.487 0.170 0.000 0.994 356 N HN 0.224 nan 8.380 nan 0.000 0.426 357 M N 0.265 119.826 119.600 -0.065 0.000 2.279 357 M HA -0.096 4.384 4.480 0.000 0.000 0.264 357 M C 2.013 178.168 176.300 -0.241 0.000 1.062 357 M CA 1.108 56.316 55.300 -0.153 0.000 1.099 357 M CB -0.325 32.078 32.600 -0.329 0.000 1.394 357 M HN 0.142 nan 8.290 nan 0.000 0.426 358 S N 0.186 115.701 115.700 -0.308 0.000 2.423 358 S HA -0.062 4.408 4.470 0.000 0.000 0.231 358 S C 1.290 175.739 174.600 -0.251 0.000 1.014 358 S CA 0.748 58.777 58.200 -0.285 0.000 0.965 358 S CB -0.659 62.408 63.200 -0.221 0.000 0.785 358 S HN 0.454 nan 8.310 nan 0.000 0.495 359 F N 1.536 121.448 119.950 -0.063 0.000 2.664 359 F HA 0.431 4.958 4.527 0.000 0.000 0.301 359 F C 1.818 177.608 175.800 -0.018 0.000 1.126 359 F CA -0.119 57.867 58.000 -0.023 0.000 1.373 359 F CB 0.091 39.083 39.000 -0.012 0.000 1.042 359 F HN 0.243 nan 8.300 nan 0.000 0.535 360 Q N -0.580 119.268 119.800 0.079 0.000 2.086 360 Q HA 0.144 4.484 4.340 0.000 0.000 0.220 360 Q C -0.309 175.699 176.000 0.013 0.000 0.792 360 Q CA -0.131 55.714 55.803 0.070 0.000 1.062 360 Q CB 0.205 29.011 28.738 0.113 0.000 1.198 360 Q HN 0.291 nan 8.270 nan 0.000 0.466 361 N N 0.415 119.094 118.700 -0.034 0.000 2.725 361 N HA -0.208 4.533 4.740 0.000 0.000 0.251 361 N C -0.184 175.276 175.510 -0.084 0.000 1.031 361 N CA 0.308 53.324 53.050 -0.058 0.000 0.720 361 N CB -0.628 37.842 38.487 -0.029 0.000 0.930 361 N HN 0.271 nan 8.380 nan 0.000 0.543 362 L N -1.321 119.823 121.223 -0.131 0.000 3.086 362 L HA 0.194 4.534 4.340 0.000 0.000 0.274 362 L C 0.705 177.428 176.870 -0.245 0.000 1.184 362 L CA 0.197 54.923 54.840 -0.190 0.000 1.002 362 L CB 0.714 42.658 42.059 -0.191 0.000 1.383 362 L HN 0.347 nan 8.230 nan 0.000 0.582 363 T N -5.547 108.868 114.554 -0.232 0.000 2.907 363 T HA 0.478 4.828 4.350 0.000 0.000 0.290 363 T C -2.085 172.551 174.700 -0.106 0.000 1.066 363 T CA -1.629 60.350 62.100 -0.202 0.000 1.012 363 T CB 1.719 70.378 68.868 -0.350 0.000 1.184 363 T HN -0.314 nan 8.240 nan 0.000 0.522 364 P HA 0.019 nan 4.420 nan 0.000 0.214 364 P C -0.114 177.153 177.300 -0.055 0.000 1.163 364 P CA 1.262 64.334 63.100 -0.046 0.000 0.883 364 P CB 0.014 31.702 31.700 -0.019 0.000 0.788 365 K N -1.495 118.888 120.400 -0.028 0.000 2.464 365 K HA 0.478 4.799 4.320 0.000 0.000 0.253 365 K C -0.687 175.887 176.600 -0.042 0.000 0.933 365 K CA -1.093 55.166 56.287 -0.048 0.000 0.801 365 K CB 2.224 34.678 32.500 -0.077 0.000 1.271 365 K HN -0.296 nan 8.250 nan 0.000 0.430 366 R N 0.791 121.226 120.500 -0.109 0.000 2.370 366 R HA 0.152 4.492 4.340 0.000 0.000 0.309 366 R C 0.591 176.736 176.300 -0.259 0.000 1.059 366 R CA 1.700 57.657 56.100 -0.238 0.000 0.981 366 R CB -0.129 30.027 30.300 -0.238 0.000 0.972 366 R HN 1.044 nan 8.270 nan 0.000 0.437 367 G N 3.030 111.592 108.800 -0.397 0.000 2.176 367 G HA2 -0.337 3.623 3.960 0.000 0.000 0.253 367 G HA3 -0.337 3.623 3.960 0.000 0.000 0.253 367 G C -0.423 174.534 174.900 0.096 0.000 0.979 367 G CA 0.241 45.224 45.100 -0.195 0.000 0.641 367 G HN 0.651 nan 8.290 nan 0.000 0.530 368 Y N 1.168 121.456 120.300 -0.020 0.000 2.327 368 Y HA 0.525 5.075 4.550 0.000 0.000 0.336 368 Y C 0.838 176.870 175.900 0.220 0.000 1.035 368 Y CA -0.204 57.892 58.100 -0.008 0.000 1.165 368 Y CB 0.629 39.094 38.460 0.007 0.000 1.181 368 Y HN 0.462 nan 8.280 nan 0.000 0.494 369 Y N 3.176 123.413 120.300 -0.104 0.000 2.830 369 Y HA 0.368 4.918 4.550 0.000 0.000 0.248 369 Y C -0.520 175.446 175.900 0.109 0.000 1.119 369 Y CA -1.056 57.180 58.100 0.226 0.000 1.164 369 Y CB -0.545 38.076 38.460 0.268 0.000 1.237 369 Y HN 0.312 nan 8.280 nan 0.000 0.598 370 K N 5.067 125.202 120.400 -0.441 0.000 2.284 370 K HA 0.291 4.611 4.320 0.000 0.000 0.287 370 K C -2.580 173.984 176.600 -0.060 0.000 1.081 370 K CA -1.651 54.466 56.287 -0.283 0.000 0.910 370 K CB 0.860 33.055 32.500 -0.508 0.000 1.088 370 K HN 0.146 nan 8.250 nan 0.000 0.478 371 P HA 0.015 nan 4.420 nan 0.000 0.272 371 P C 0.875 177.991 177.300 -0.306 0.000 1.230 371 P CA -0.215 62.544 63.100 -0.568 0.000 0.788 371 P CB 0.808 31.935 31.700 -0.955 0.000 0.949 372 L N 0.659 121.684 121.223 -0.330 0.000 2.056 372 L HA -0.020 4.320 4.340 0.000 0.000 0.207 372 L C 1.140 178.009 176.870 -0.002 0.000 1.078 372 L CA 1.611 56.381 54.840 -0.116 0.000 0.749 372 L CB -0.697 41.312 42.059 -0.083 0.000 0.901 372 L HN 0.478 nan 8.230 nan 0.000 0.433 373 F N -2.886 116.888 119.950 -0.295 0.000 2.741 373 F HA 0.591 5.118 4.527 0.000 0.000 0.313 373 F C -0.470 175.170 175.800 -0.268 0.000 1.153 373 F CA -1.239 56.612 58.000 -0.249 0.000 0.931 373 F CB 1.004 39.860 39.000 -0.241 0.000 1.335 373 F HN -0.243 nan 8.300 nan 0.000 0.460 374 T N 0.226 114.753 114.554 -0.046 0.000 2.945 374 T HA 0.776 5.126 4.350 0.000 0.000 0.286 374 T C -1.078 173.666 174.700 0.074 0.000 1.025 374 T CA -0.653 61.386 62.100 -0.101 0.000 1.039 374 T CB 2.024 70.862 68.868 -0.050 0.000 1.068 374 T HN 1.043 nan 8.240 nan 0.000 0.497 375 I N 1.744 122.352 120.570 0.063 0.000 2.571 375 I HA 0.377 4.547 4.170 0.000 0.000 0.289 375 I C -0.574 175.663 176.117 0.200 0.000 1.115 375 I CA -0.838 60.563 61.300 0.168 0.000 1.045 375 I CB 1.816 39.949 38.000 0.222 0.000 1.238 375 I HN 0.856 nan 8.210 nan 0.000 0.424 376 N N 4.364 123.168 118.700 0.174 0.000 2.508 376 N HA 0.099 4.839 4.740 0.000 0.000 0.264 376 N C 1.044 176.700 175.510 0.243 0.000 1.216 376 N CA 0.839 53.997 53.050 0.180 0.000 0.943 376 N CB 1.787 40.343 38.487 0.115 0.000 1.113 376 N HN 0.920 nan 8.380 nan 0.000 0.447 377 G N 3.118 112.111 108.800 0.321 0.000 2.469 377 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 377 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 377 G C 1.403 176.406 174.900 0.171 0.000 1.150 377 G CA 0.836 46.130 45.100 0.323 0.000 0.763 377 G HN 0.687 nan 8.290 nan 0.000 0.561 378 K N -0.154 120.332 120.400 0.143 0.000 2.113 378 K HA -0.104 4.216 4.320 0.000 0.000 0.208 378 K C 2.674 179.333 176.600 0.099 0.000 1.047 378 K CA 1.639 57.992 56.287 0.110 0.000 0.928 378 K CB -0.343 32.211 32.500 0.090 0.000 0.716 378 K HN 0.299 nan 8.250 nan 0.000 0.446 379 T N 1.442 116.058 114.554 0.104 0.000 2.929 379 T HA -0.063 4.287 4.350 0.000 0.000 0.271 379 T C 1.621 176.364 174.700 0.071 0.000 1.085 379 T CA 0.838 62.995 62.100 0.096 0.000 1.125 379 T CB 0.016 68.959 68.868 0.126 0.000 0.874 379 T HN 0.137 nan 8.240 nan 0.000 0.494 380 L N 0.212 121.469 121.223 0.057 0.000 2.529 380 L HA 0.221 4.561 4.340 0.000 0.000 0.223 380 L C 0.183 177.028 176.870 -0.041 0.000 1.113 380 L CA -0.175 54.663 54.840 -0.004 0.000 0.861 380 L CB 0.060 42.100 42.059 -0.031 0.000 1.012 380 L HN 0.185 nan 8.230 nan 0.000 0.461 381 I N 1.205 121.781 120.570 0.010 0.000 2.598 381 I HA 0.096 4.267 4.170 0.000 0.000 0.284 381 I C 1.424 177.490 176.117 -0.085 0.000 1.140 381 I CA 0.915 62.224 61.300 0.015 0.000 1.420 381 I CB -0.144 37.934 38.000 0.131 0.000 1.387 381 I HN 0.368 nan 8.210 nan 0.000 0.553 382 G N 4.527 113.117 108.800 -0.350 0.000 2.176 382 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 382 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 382 G C 0.450 174.970 174.900 -0.632 0.000 0.986 382 G CA 0.072 44.605 45.100 -0.944 0.000 0.643 382 G HN 0.566 nan 8.290 nan 0.000 0.522 383 S N 0.622 116.104 115.700 -0.363 0.000 2.568 383 S HA 0.463 4.934 4.470 0.000 0.000 0.282 383 S C 0.796 175.218 174.600 -0.297 0.000 1.338 383 S CA -0.100 57.931 58.200 -0.281 0.000 1.045 383 S CB 0.890 63.962 63.200 -0.213 0.000 0.873 383 S HN 0.513 nan 8.310 nan 0.000 0.516 384 R N 1.458 121.814 120.500 -0.240 0.000 2.410 384 R HA 0.608 4.948 4.340 0.000 0.000 0.288 384 R C -0.044 176.168 176.300 -0.148 0.000 1.051 384 R CA -0.310 55.670 56.100 -0.200 0.000 1.021 384 R CB 0.468 30.673 30.300 -0.158 0.000 1.032 384 R HN 0.631 nan 8.270 nan 0.000 0.481 385 I N -2.243 118.254 120.570 -0.122 0.000 3.074 385 I HA 0.472 4.642 4.170 0.000 0.000 0.310 385 I C -1.055 175.033 176.117 -0.049 0.000 1.153 385 I CA -1.129 60.121 61.300 -0.084 0.000 0.993 385 I CB 2.602 40.549 38.000 -0.089 0.000 1.237 385 I HN 0.226 nan 8.210 nan 0.000 0.443 386 D N 3.346 123.737 120.400 -0.015 0.000 2.462 386 D HA 0.564 5.204 4.640 0.000 0.000 0.249 386 D C -0.460 175.856 176.300 0.027 0.000 1.117 386 D CA 0.048 54.056 54.000 0.013 0.000 0.900 386 D CB 1.680 42.502 40.800 0.037 0.000 1.039 386 D HN 0.787 nan 8.370 nan 0.000 0.516 387 A N 3.446 126.270 122.820 0.007 0.000 2.320 387 A HA 0.547 4.867 4.320 0.000 0.000 0.287 387 A C -2.258 175.334 177.584 0.013 0.000 1.181 387 A CA -1.269 50.766 52.037 -0.002 0.000 0.831 387 A CB 0.329 19.313 19.000 -0.026 0.000 1.102 387 A HN 0.230 nan 8.150 nan 0.000 0.513 388 P HA 0.076 nan 4.420 nan 0.000 0.261 388 P C -0.172 177.149 177.300 0.035 0.000 1.183 388 P CA 0.818 63.898 63.100 -0.034 0.000 0.761 388 P CB -0.044 31.548 31.700 -0.180 0.000 0.785 389 Y N -0.217 120.041 120.300 -0.070 0.000 4.782 389 Y HA -0.297 4.254 4.550 0.000 0.000 0.273 389 Y C 1.133 177.024 175.900 -0.015 0.000 0.984 389 Y CA 0.496 58.538 58.100 -0.098 0.000 1.897 389 Y CB -2.630 35.613 38.460 -0.362 0.000 1.230 389 Y HN 0.491 nan 8.280 nan 0.000 0.470 390 A N 1.307 124.209 122.820 0.136 0.000 2.553 390 A HA 0.353 4.674 4.320 0.000 0.000 0.258 390 A C 1.499 179.150 177.584 0.111 0.000 1.069 390 A CA 0.560 52.661 52.037 0.106 0.000 0.767 390 A CB 0.017 19.050 19.000 0.055 0.000 0.997 390 A HN 0.857 nan 8.150 nan 0.000 0.512 391 V N 1.693 121.685 119.914 0.130 0.000 2.515 391 V HA -0.107 4.013 4.120 0.000 0.000 0.250 391 V C 0.876 177.007 176.094 0.062 0.000 1.058 391 V CA 1.204 63.560 62.300 0.094 0.000 1.064 391 V CB -1.028 30.849 31.823 0.091 0.000 0.675 391 V HN 0.759 nan 8.190 nan 0.000 0.461 392 N N 1.430 120.165 118.700 0.059 0.000 2.479 392 N HA 0.249 4.989 4.740 0.000 0.000 0.257 392 N C -0.314 175.215 175.510 0.033 0.000 1.232 392 N CA 0.280 53.356 53.050 0.042 0.000 0.920 392 N CB 1.041 39.551 38.487 0.039 0.000 1.105 392 N HN 0.510 nan 8.380 nan 0.000 0.444 393 K N 0.620 121.035 120.400 0.025 0.000 2.331 393 K HA 0.258 4.578 4.320 0.000 0.000 0.238 393 K C -0.290 176.314 176.600 0.007 0.000 1.058 393 K CA -0.624 55.672 56.287 0.016 0.000 0.871 393 K CB 1.057 33.567 32.500 0.018 0.000 1.292 393 K HN 0.497 nan 8.250 nan 0.000 0.470 394 N N 0.075 118.773 118.700 -0.004 0.000 2.735 394 N HA -0.193 4.547 4.740 0.000 0.000 0.248 394 N C -1.275 174.211 175.510 -0.039 0.000 1.083 394 N CA 0.086 53.126 53.050 -0.017 0.000 0.703 394 N CB -1.072 37.419 38.487 0.006 0.000 1.005 394 N HN 0.164 nan 8.380 nan 0.000 0.550 395 L N 0.304 121.496 121.223 -0.052 0.000 2.452 395 L HA 0.323 4.663 4.340 0.000 0.000 0.267 395 L C 1.306 178.088 176.870 -0.147 0.000 1.188 395 L CA 0.627 55.419 54.840 -0.081 0.000 0.821 395 L CB 0.460 42.475 42.059 -0.073 0.000 1.102 395 L HN 0.149 nan 8.230 nan 0.000 0.470 396 R N 0.643 121.030 120.500 -0.188 0.000 3.029 396 R HA 0.717 5.057 4.340 0.000 0.000 0.239 396 R C -1.363 174.792 176.300 -0.241 0.000 1.351 396 R CA -0.948 54.970 56.100 -0.303 0.000 1.052 396 R CB 1.276 31.269 30.300 -0.512 0.000 1.354 396 R HN 0.259 nan 8.270 nan 0.000 0.499 397 V N 2.594 122.351 119.914 -0.262 0.000 2.370 397 V HA 0.436 4.556 4.120 0.000 0.000 0.283 397 V C 0.084 176.130 176.094 -0.079 0.000 1.023 397 V CA -0.606 61.594 62.300 -0.166 0.000 0.857 397 V CB 1.255 32.989 31.823 -0.148 0.000 0.985 397 V HN 0.359 nan 8.190 nan 0.000 0.443 398 L N 6.932 128.156 121.223 0.002 0.000 2.342 398 L HA 0.606 4.946 4.340 0.000 0.000 0.271 398 L C -2.426 174.626 176.870 0.304 0.000 1.008 398 L CA -1.974 52.969 54.840 0.172 0.000 0.818 398 L CB 2.914 45.091 42.059 0.198 0.000 1.296 398 L HN 0.391 nan 8.230 nan 0.000 0.427 399 P HA 0.220 nan 4.420 nan 0.000 0.280 399 P C -1.172 176.163 177.300 0.059 0.000 1.244 399 P CA -0.400 62.803 63.100 0.172 0.000 0.784 399 P CB 1.600 33.386 31.700 0.143 0.000 0.913 400 M N 2.622 122.211 119.600 -0.019 0.000 2.224 400 M HA 0.167 4.647 4.480 0.000 0.000 0.281 400 M C 0.757 176.998 176.300 -0.098 0.000 1.025 400 M CA -0.582 54.570 55.300 -0.246 0.000 0.954 400 M CB 2.105 34.328 32.600 -0.628 0.000 1.639 400 M HN 0.229 nan 8.290 nan 0.000 0.461 401 E N 1.905 122.059 120.200 -0.076 0.000 2.028 401 E HA -0.043 4.307 4.350 0.000 0.000 0.191 401 E C 0.372 176.966 176.600 -0.011 0.000 0.988 401 E CA 1.623 58.023 56.400 -0.001 0.000 0.799 401 E CB 0.196 29.923 29.700 0.045 0.000 0.755 401 E HN 0.798 nan 8.360 nan 0.000 0.447 402 T N 0.025 114.555 114.554 -0.040 0.000 3.455 402 T HA 0.331 4.681 4.350 0.000 0.000 0.286 402 T C -0.077 174.606 174.700 -0.029 0.000 1.157 402 T CA -0.400 61.684 62.100 -0.027 0.000 1.090 402 T CB 0.128 68.979 68.868 -0.028 0.000 1.112 402 T HN -0.237 nan 8.240 nan 0.000 0.779 403 V N 4.868 124.781 119.914 -0.003 0.000 2.284 403 V HA 0.302 4.422 4.120 0.000 0.000 0.274 403 V C 0.141 176.246 176.094 0.019 0.000 1.023 403 V CA -0.920 61.392 62.300 0.021 0.000 0.808 403 V CB 0.946 32.807 31.823 0.063 0.000 1.035 403 V HN 0.740 nan 8.190 nan 0.000 0.445 404 L N 4.360 125.590 121.223 0.012 0.000 2.485 404 L HA 0.292 4.632 4.340 0.000 0.000 0.279 404 L C 1.477 178.348 176.870 0.002 0.000 1.124 404 L CA 0.565 55.407 54.840 0.004 0.000 0.888 404 L CB 1.093 43.154 42.059 0.003 0.000 1.217 404 L HN 0.726 nan 8.230 nan 0.000 0.464 405 A N 2.459 125.275 122.820 -0.007 0.000 2.223 405 A HA 0.030 4.351 4.320 0.000 0.000 0.222 405 A C 1.510 179.084 177.584 -0.016 0.000 1.317 405 A CA 0.918 52.946 52.037 -0.014 0.000 0.985 405 A CB -0.936 18.043 19.000 -0.036 0.000 0.858 405 A HN 0.846 nan 8.150 nan 0.000 0.496 406 T N -4.407 110.138 114.554 -0.016 0.000 2.987 406 T HA 0.203 4.554 4.350 0.000 0.000 0.248 406 T C 1.037 175.718 174.700 -0.031 0.000 0.997 406 T CA 0.246 62.334 62.100 -0.020 0.000 1.013 406 T CB -0.098 68.760 68.868 -0.016 0.000 1.077 406 T HN 0.227 nan 8.240 nan 0.000 0.483 407 K N 1.660 122.041 120.400 -0.032 0.000 3.127 407 K HA 0.521 4.841 4.320 0.000 0.000 0.236 407 K C 0.334 176.845 176.600 -0.149 0.000 1.271 407 K CA 0.078 56.330 56.287 -0.058 0.000 1.224 407 K CB -0.318 32.186 32.500 0.006 0.000 1.482 407 K HN 0.637 nan 8.250 nan 0.000 0.435 408 G N -0.576 108.141 108.800 -0.139 0.000 2.288 408 G HA2 -0.215 3.745 3.960 0.000 0.000 0.227 408 G HA3 -0.215 3.745 3.960 0.000 0.000 0.227 408 G C 0.302 175.200 174.900 -0.005 0.000 1.339 408 G CA -0.004 45.015 45.100 -0.135 0.000 1.057 408 G HN 0.086 nan 8.290 nan 0.000 0.470 409 T N -2.009 112.544 114.554 -0.001 0.000 3.086 409 T HA 0.459 4.810 4.350 0.000 0.000 0.250 409 T C 2.099 176.873 174.700 0.122 0.000 1.074 409 T CA 1.715 63.826 62.100 0.018 0.000 0.988 409 T CB 0.450 69.285 68.868 -0.055 0.000 0.988 409 T HN 2.752 nan 8.240 nan 0.000 0.530 410 G N 0.701 109.581 108.800 0.134 0.000 2.225 410 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 410 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 410 G C 0.015 175.130 174.900 0.358 0.000 0.988 410 G CA 0.026 45.282 45.100 0.261 0.000 0.625 410 G HN 0.768 nan 8.290 nan 0.000 0.527 411 V N 0.874 120.905 119.914 0.196 0.000 2.495 411 V HA 0.731 4.852 4.120 0.000 0.000 0.298 411 V C 0.188 176.339 176.094 0.095 0.000 1.031 411 V CA -0.834 61.531 62.300 0.107 0.000 0.871 411 V CB 1.953 33.781 31.823 0.007 0.000 0.988 411 V HN 0.270 nan 8.190 nan 0.000 0.432 412 V N 2.957 122.955 119.914 0.141 0.000 2.555 412 V HA 0.422 4.543 4.120 0.000 0.000 0.302 412 V C 0.395 176.578 176.094 0.147 0.000 1.038 412 V CA -0.402 62.001 62.300 0.173 0.000 0.887 412 V CB 2.243 34.211 31.823 0.242 0.000 0.991 412 V HN 0.935 nan 8.190 nan 0.000 0.434 413 T N 2.897 117.516 114.554 0.107 0.000 2.898 413 T HA 0.179 4.529 4.350 0.000 0.000 0.301 413 T C -0.342 174.409 174.700 0.084 0.000 1.049 413 T CA 0.051 62.179 62.100 0.048 0.000 1.095 413 T CB 0.364 69.259 68.868 0.046 0.000 0.976 413 T HN 0.876 nan 8.240 nan 0.000 0.539 414 C N 5.567 124.848 119.300 -0.033 0.000 2.386 414 C HA 0.685 5.145 4.460 0.000 0.000 0.318 414 C C -0.843 174.170 174.990 0.038 0.000 1.128 414 C CA -0.549 58.461 59.018 -0.013 0.000 1.438 414 C CB -1.048 26.450 27.740 -0.403 0.000 1.987 414 C HN 0.639 nan 8.230 nan 0.000 0.426 415 V N 9.222 129.204 119.914 0.114 0.000 2.320 415 V HA 0.316 4.436 4.120 0.000 0.000 0.268 415 V C -1.754 174.434 176.094 0.157 0.000 1.021 415 V CA -0.941 61.428 62.300 0.116 0.000 0.813 415 V CB 1.363 33.250 31.823 0.107 0.000 1.054 415 V HN 0.652 nan 8.190 nan 0.000 0.444 416 P HA -0.102 nan 4.420 nan 0.000 0.223 416 P C 1.794 179.243 177.300 0.248 0.000 1.151 416 P CA 1.347 64.615 63.100 0.280 0.000 0.787 416 P CB 0.282 32.157 31.700 0.292 0.000 0.788 417 S N -1.035 114.761 115.700 0.159 0.000 2.387 417 S HA -0.115 4.355 4.470 0.000 0.000 0.226 417 S C 1.136 175.770 174.600 0.056 0.000 1.026 417 S CA 1.482 59.739 58.200 0.094 0.000 0.972 417 S CB -0.910 62.343 63.200 0.088 0.000 0.814 417 S HN 0.079 nan 8.310 nan 0.000 0.477 418 D N 0.150 120.599 120.400 0.082 0.000 2.500 418 D HA 0.295 4.935 4.640 0.000 0.000 0.217 418 D C -0.319 176.033 176.300 0.086 0.000 1.159 418 D CA 0.000 54.042 54.000 0.069 0.000 0.828 418 D CB 1.049 41.892 40.800 0.072 0.000 1.039 418 D HN 0.319 nan 8.370 nan 0.000 0.512 419 S N 0.510 116.278 115.700 0.114 0.000 2.640 419 S HA 0.330 4.800 4.470 0.000 0.000 0.320 419 S C -2.059 172.630 174.600 0.148 0.000 1.097 419 S CA -1.810 56.469 58.200 0.130 0.000 1.092 419 S CB 1.266 64.557 63.200 0.151 0.000 0.988 419 S HN -0.260 nan 8.310 nan 0.000 0.470 420 P HA -0.093 nan 4.420 nan 0.000 0.215 420 P C 0.841 178.239 177.300 0.163 0.000 1.153 420 P CA 1.073 64.245 63.100 0.121 0.000 0.853 420 P CB 0.135 31.869 31.700 0.057 0.000 0.788 421 D N -0.397 120.073 120.400 0.118 0.000 2.117 421 D HA -0.159 4.481 4.640 0.000 0.000 0.197 421 D C 1.347 177.705 176.300 0.097 0.000 0.987 421 D CA 1.222 55.272 54.000 0.084 0.000 0.829 421 D CB -0.571 40.263 40.800 0.057 0.000 0.961 421 D HN 0.198 nan 8.370 nan 0.000 0.460 422 D N 0.280 120.781 120.400 0.168 0.000 2.117 422 D HA -0.125 4.515 4.640 0.000 0.000 0.198 422 D C 1.842 178.277 176.300 0.225 0.000 0.982 422 D CA 0.324 54.469 54.000 0.243 0.000 0.828 422 D CB -0.649 40.328 40.800 0.295 0.000 0.967 422 D HN 0.169 nan 8.370 nan 0.000 0.464 423 F N 1.557 121.563 119.950 0.093 0.000 2.126 423 F HA -0.235 4.292 4.527 0.000 0.000 0.299 423 F C 2.153 177.984 175.800 0.051 0.000 1.096 423 F CA 1.137 59.180 58.000 0.072 0.000 1.255 423 F CB -0.207 38.825 39.000 0.054 0.000 0.997 423 F HN -0.207 nan 8.300 nan 0.000 0.479 424 V N -0.360 119.601 119.914 0.078 0.000 2.358 424 V HA -0.283 3.837 4.120 0.000 0.000 0.246 424 V C 2.283 178.315 176.094 -0.103 0.000 1.047 424 V CA 2.331 64.616 62.300 -0.026 0.000 1.035 424 V CB -1.079 30.780 31.823 0.059 0.000 0.658 424 V HN 0.422 nan 8.190 nan 0.000 0.452 425 T N -0.591 113.909 114.554 -0.090 0.000 2.777 425 T HA -0.183 4.167 4.350 0.000 0.000 0.266 425 T C 1.984 176.614 174.700 -0.116 0.000 1.040 425 T CA 1.973 63.977 62.100 -0.161 0.000 1.141 425 T CB -0.422 68.259 68.868 -0.311 0.000 0.868 425 T HN 0.513 nan 8.240 nan 0.000 0.444 426 T N 1.688 116.225 114.554 -0.029 0.000 2.635 426 T HA -0.177 4.174 4.350 0.000 0.000 0.267 426 T C 2.037 176.665 174.700 -0.120 0.000 1.040 426 T CA 1.530 63.620 62.100 -0.017 0.000 1.156 426 T CB -0.255 68.595 68.868 -0.030 0.000 0.863 426 T HN 0.321 nan 8.240 nan 0.000 0.430 427 R N 0.637 120.983 120.500 -0.257 0.000 2.091 427 R HA -0.147 4.193 4.340 0.000 0.000 0.238 427 R C 2.022 178.258 176.300 -0.108 0.000 1.136 427 R CA 1.977 57.930 56.100 -0.246 0.000 0.959 427 R CB -0.279 29.796 30.300 -0.376 0.000 0.856 427 R HN 0.329 nan 8.270 nan 0.000 0.437 428 D N -0.001 120.344 120.400 -0.091 0.000 2.097 428 D HA -0.123 4.517 4.640 0.000 0.000 0.197 428 D C 1.846 178.169 176.300 0.038 0.000 0.984 428 D CA 1.114 55.106 54.000 -0.013 0.000 0.826 428 D CB 0.006 40.776 40.800 -0.049 0.000 0.973 428 D HN 0.198 nan 8.370 nan 0.000 0.460 429 L N 0.231 121.407 121.223 -0.079 0.000 2.046 429 L HA -0.129 4.211 4.340 0.000 0.000 0.208 429 L C 2.417 179.335 176.870 0.080 0.000 1.077 429 L CA 1.078 55.906 54.840 -0.021 0.000 0.747 429 L CB -0.426 41.611 42.059 -0.037 0.000 0.896 429 L HN 0.018 nan 8.230 nan 0.000 0.432 430 A N -0.271 122.569 122.820 0.033 0.000 1.972 430 A HA -0.213 4.107 4.320 0.000 0.000 0.219 430 A C 2.121 179.728 177.584 0.039 0.000 1.169 430 A CA 1.785 53.839 52.037 0.028 0.000 0.635 430 A CB -0.557 18.440 19.000 -0.006 0.000 0.810 430 A HN 0.469 nan 8.150 nan 0.000 0.446 431 N N -0.650 118.081 118.700 0.052 0.000 2.207 431 N HA -0.027 4.713 4.740 0.000 0.000 0.182 431 N C 0.151 175.706 175.510 0.076 0.000 1.020 431 N CA 0.900 53.980 53.050 0.051 0.000 0.858 431 N CB 0.054 38.565 38.487 0.039 0.000 0.991 431 N HN 0.398 nan 8.380 nan 0.000 0.427 432 K N 0.621 121.120 120.400 0.164 0.000 3.122 432 K HA 0.226 4.546 4.320 0.000 0.000 0.193 432 K C -1.953 174.801 176.600 0.255 0.000 1.141 432 K CA -1.248 55.139 56.287 0.168 0.000 0.975 432 K CB 1.767 34.332 32.500 0.109 0.000 1.173 432 K HN 0.093 nan 8.250 nan 0.000 0.546 433 P HA -0.176 nan 4.420 nan 0.000 0.217 433 P C 0.542 177.892 177.300 0.084 0.000 1.150 433 P CA 1.339 64.515 63.100 0.127 0.000 0.832 433 P CB 0.451 32.160 31.700 0.014 0.000 0.787 434 E N -0.781 119.446 120.200 0.045 0.000 2.085 434 E HA -0.218 4.132 4.350 0.000 0.000 0.194 434 E C 2.179 178.792 176.600 0.023 0.000 0.994 434 E CA 1.167 57.577 56.400 0.016 0.000 0.801 434 E CB -1.180 28.527 29.700 0.011 0.000 0.743 434 E HN 0.298 nan 8.360 nan 0.000 0.453 435 Y N -0.367 119.866 120.300 -0.111 0.000 2.224 435 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 435 Y C 1.266 176.999 175.900 -0.278 0.000 1.146 435 Y CA 1.486 59.438 58.100 -0.247 0.000 1.182 435 Y CB -0.104 38.111 38.460 -0.409 0.000 0.983 435 Y HN 0.097 nan 8.280 nan 0.000 0.524 436 Y N -0.203 120.092 120.300 -0.008 0.000 2.466 436 Y HA 0.262 4.812 4.550 0.000 0.000 0.272 436 Y C 1.682 177.564 175.900 -0.029 0.000 1.169 436 Y CA 0.177 58.243 58.100 -0.057 0.000 1.285 436 Y CB 0.093 38.595 38.460 0.070 0.000 1.078 436 Y HN 0.191 nan 8.280 nan 0.000 0.523 437 G N 1.860 110.701 108.800 0.069 0.000 2.256 437 G HA2 -0.288 3.672 3.960 0.000 0.000 0.272 437 G HA3 -0.288 3.672 3.960 0.000 0.000 0.272 437 G C -0.065 174.881 174.900 0.078 0.000 1.076 437 G CA 0.568 45.696 45.100 0.046 0.000 0.882 437 G HN 0.532 nan 8.290 nan 0.000 0.497 438 I N -5.190 115.395 120.570 0.024 0.000 3.445 438 I HA 0.963 5.133 4.170 0.000 0.000 0.303 438 I C -0.390 175.432 176.117 -0.492 0.000 1.129 438 I CA -1.627 59.598 61.300 -0.126 0.000 0.989 438 I CB 1.570 39.676 38.000 0.178 0.000 1.314 438 I HN -0.104 nan 8.210 nan 0.000 0.488 439 E N 1.197 120.777 120.200 -1.034 0.000 2.191 439 E HA 0.255 4.605 4.350 0.000 0.000 0.274 439 E C -0.217 176.121 176.600 -0.437 0.000 0.948 439 E CA -0.644 55.216 56.400 -0.899 0.000 0.802 439 E CB 2.339 31.130 29.700 -1.515 0.000 1.137 439 E HN 0.586 nan 8.360 nan 0.000 0.397 440 K N 1.694 121.953 120.400 -0.235 0.000 2.152 440 K HA -0.165 4.155 4.320 0.000 0.000 0.206 440 K C 0.695 177.275 176.600 -0.034 0.000 1.048 440 K CA 1.322 57.557 56.287 -0.086 0.000 0.933 440 K CB 0.253 32.719 32.500 -0.058 0.000 0.721 440 K HN 0.385 nan 8.250 nan 0.000 0.447 441 D N -0.268 120.096 120.400 -0.061 0.000 2.178 441 D HA -0.179 4.461 4.640 0.000 0.000 0.202 441 D C 1.647 178.070 176.300 0.205 0.000 0.974 441 D CA 0.808 54.840 54.000 0.055 0.000 0.841 441 D CB -0.187 40.650 40.800 0.063 0.000 0.953 441 D HN 0.341 nan 8.370 nan 0.000 0.478 442 W N 1.407 122.715 121.300 0.014 0.000 2.374 442 W HA -0.022 4.638 4.660 0.000 0.000 0.288 442 W C 1.107 177.628 176.519 0.004 0.000 1.218 442 W CA -0.044 57.306 57.345 0.008 0.000 1.245 442 W CB -1.063 28.404 29.460 0.012 0.000 1.126 442 W HN -0.219 nan 8.180 nan 0.000 0.545 443 V N 2.994 123.048 119.914 0.233 0.000 2.372 443 V HA 0.155 4.275 4.120 0.000 0.000 0.261 443 V C 0.065 176.214 176.094 0.092 0.000 1.055 443 V CA -0.563 61.819 62.300 0.136 0.000 0.930 443 V CB 0.388 32.276 31.823 0.108 0.000 1.031 443 V HN -0.039 nan 8.190 nan 0.000 0.479 444 Q N 4.584 124.429 119.800 0.076 0.000 2.271 444 Q HA 0.207 4.547 4.340 0.000 0.000 0.273 444 Q C 1.015 177.049 176.000 0.057 0.000 1.051 444 Q CA 1.067 56.907 55.803 0.062 0.000 0.901 444 Q CB 1.220 29.988 28.738 0.050 0.000 1.174 444 Q HN 0.960 nan 8.270 nan 0.000 0.385 445 T N -0.659 113.928 114.554 0.055 0.000 3.001 445 T HA 0.200 4.550 4.350 0.000 0.000 0.251 445 T C -0.264 174.478 174.700 0.071 0.000 1.040 445 T CA -0.283 61.850 62.100 0.055 0.000 0.985 445 T CB 0.231 69.124 68.868 0.041 0.000 1.011 445 T HN 0.402 nan 8.240 nan 0.000 0.509 446 D N 1.918 122.357 120.400 0.065 0.000 2.352 446 D HA 0.418 5.058 4.640 0.000 0.000 0.245 446 D C -0.622 175.723 176.300 0.074 0.000 1.224 446 D CA -0.236 53.804 54.000 0.066 0.000 0.879 446 D CB 0.476 41.308 40.800 0.054 0.000 1.057 446 D HN 0.428 nan 8.370 nan 0.000 0.491 447 I N 3.001 123.624 120.570 0.088 0.000 2.330 447 I HA 0.180 4.350 4.170 0.000 0.000 0.289 447 I C 0.095 176.259 176.117 0.078 0.000 1.001 447 I CA -1.160 60.198 61.300 0.097 0.000 1.193 447 I CB 1.412 39.492 38.000 0.135 0.000 1.345 447 I HN 0.073 nan 8.210 nan 0.000 0.461 448 V N 4.671 124.626 119.914 0.069 0.000 2.465 448 V HA 0.519 4.639 4.120 0.000 0.000 0.279 448 V C -2.434 173.694 176.094 0.056 0.000 1.045 448 V CA -2.251 60.082 62.300 0.055 0.000 0.938 448 V CB 0.364 32.214 31.823 0.045 0.000 0.986 448 V HN 0.482 nan 8.190 nan 0.000 0.467 449 P HA 0.276 nan 4.420 nan 0.000 0.268 449 P C 0.284 177.605 177.300 0.035 0.000 1.204 449 P CA -0.092 63.033 63.100 0.042 0.000 0.768 449 P CB 0.693 32.417 31.700 0.040 0.000 0.842 450 I N 1.911 122.507 120.570 0.044 0.000 3.300 450 I HA 0.090 4.261 4.170 0.000 0.000 0.279 450 I C 0.524 176.659 176.117 0.030 0.000 1.172 450 I CA 0.795 62.119 61.300 0.040 0.000 1.431 450 I CB 0.002 38.062 38.000 0.101 0.000 1.240 450 I HN 0.044 nan 8.210 nan 0.000 0.453 451 V N 0.978 120.918 119.914 0.042 0.000 2.577 451 V HA 0.308 4.428 4.120 0.000 0.000 0.303 451 V C -0.709 175.413 176.094 0.046 0.000 1.042 451 V CA -0.785 61.541 62.300 0.043 0.000 0.872 451 V CB 2.015 33.860 31.823 0.037 0.000 0.998 451 V HN 0.255 nan 8.190 nan 0.000 0.423 452 H N 2.872 121.930 119.070 -0.020 0.000 2.502 452 H HA 0.683 5.239 4.556 0.000 0.000 0.327 452 H C 0.154 175.460 175.328 -0.036 0.000 1.099 452 H CA 0.255 56.286 56.048 -0.028 0.000 1.323 452 H CB 1.294 31.034 29.762 -0.036 0.000 1.450 452 H HN 0.851 nan 8.280 nan 0.000 0.502 453 T N 1.602 115.973 114.554 -0.305 0.000 2.893 453 T HA 0.214 4.564 4.350 0.000 0.000 0.291 453 T C 0.708 175.262 174.700 -0.243 0.000 1.028 453 T CA -0.996 61.008 62.100 -0.160 0.000 0.995 453 T CB 1.874 70.666 68.868 -0.127 0.000 1.051 453 T HN 0.672 nan 8.240 nan 0.000 0.470 454 E N 1.467 121.599 120.200 -0.113 0.000 2.017 454 E HA -0.167 4.183 4.350 0.000 0.000 0.193 454 E C 1.752 178.194 176.600 -0.264 0.000 0.997 454 E CA 1.164 57.497 56.400 -0.111 0.000 0.804 454 E CB -0.095 29.548 29.700 -0.095 0.000 0.757 454 E HN 0.742 nan 8.360 nan 0.000 0.448 455 K N -0.282 119.864 120.400 -0.425 0.000 2.148 455 K HA -0.128 4.192 4.320 0.000 0.000 0.204 455 K C 1.042 177.161 176.600 -0.802 0.000 1.050 455 K CA 1.133 57.022 56.287 -0.663 0.000 0.942 455 K CB 0.128 32.024 32.500 -1.007 0.000 0.724 455 K HN 0.103 nan 8.250 nan 0.000 0.446 456 Y N -0.952 119.057 120.300 -0.485 0.000 2.527 456 Y HA 0.308 4.858 4.550 0.000 0.000 0.247 456 Y C 0.875 176.395 175.900 -0.633 0.000 1.138 456 Y CA -0.149 57.473 58.100 -0.795 0.000 1.228 456 Y CB 0.745 38.937 38.460 -0.447 0.000 1.252 456 Y HN 0.217 nan 8.280 nan 0.000 0.531 457 G N 0.855 109.409 108.800 -0.410 0.000 2.553 457 G HA2 -0.324 3.636 3.960 0.000 0.000 0.242 457 G HA3 -0.324 3.636 3.960 0.000 0.000 0.242 457 G C 0.296 174.946 174.900 -0.417 0.000 1.277 457 G CA 0.434 45.288 45.100 -0.410 0.000 0.910 457 G HN 0.199 nan 8.290 nan 0.000 0.576 458 D N 0.676 120.937 120.400 -0.233 0.000 2.271 458 D HA 0.167 4.807 4.640 0.000 0.000 0.206 458 D C 1.208 177.480 176.300 -0.046 0.000 0.967 458 D CA 1.073 55.002 54.000 -0.118 0.000 0.867 458 D CB 0.162 40.960 40.800 -0.003 0.000 0.960 458 D HN 0.426 nan 8.370 nan 0.000 0.509 459 K N 0.629 121.009 120.400 -0.034 0.000 2.679 459 K HA 0.182 4.502 4.320 0.000 0.000 0.188 459 K C 0.783 177.366 176.600 -0.029 0.000 1.055 459 K CA -0.182 56.095 56.287 -0.017 0.000 1.006 459 K CB 1.014 33.510 32.500 -0.007 0.000 1.317 459 K HN 0.078 nan 8.250 nan 0.000 0.584 460 C N -0.779 118.510 119.300 -0.018 0.000 2.419 460 C HA -0.060 4.400 4.460 0.000 0.000 0.281 460 C C 2.420 177.365 174.990 -0.075 0.000 1.336 460 C CA 0.940 59.954 59.018 -0.007 0.000 1.770 460 C CB -0.711 27.057 27.740 0.047 0.000 1.929 460 C HN 0.700 nan 8.230 nan 0.000 0.509 461 A N 1.083 123.839 122.820 -0.106 0.000 1.898 461 A HA -0.165 4.155 4.320 0.000 0.000 0.216 461 A C 2.323 179.642 177.584 -0.443 0.000 1.181 461 A CA 1.811 53.737 52.037 -0.185 0.000 0.620 461 A CB -0.883 18.061 19.000 -0.092 0.000 0.819 461 A HN 0.764 nan 8.150 nan 0.000 0.442 462 E N -1.324 118.523 120.200 -0.587 0.000 2.077 462 E HA -0.211 4.139 4.350 0.000 0.000 0.193 462 E C 1.745 178.134 176.600 -0.351 0.000 0.989 462 E CA 1.387 57.302 56.400 -0.809 0.000 0.800 462 E CB -0.262 29.149 29.700 -0.482 0.000 0.746 462 E HN 0.628 nan 8.360 nan 0.000 0.452 463 F N 0.750 120.531 119.950 -0.280 0.000 2.113 463 F HA -0.099 4.428 4.527 0.000 0.000 0.297 463 F C 1.840 177.523 175.800 -0.194 0.000 1.103 463 F CA 1.205 59.102 58.000 -0.172 0.000 1.248 463 F CB -0.021 38.924 39.000 -0.092 0.000 0.999 463 F HN -0.010 nan 8.300 nan 0.000 0.475 464 L N -0.678 120.497 121.223 -0.080 0.000 2.093 464 L HA -0.173 4.167 4.340 0.000 0.000 0.208 464 L C 2.314 179.074 176.870 -0.183 0.000 1.085 464 L CA 0.627 55.361 54.840 -0.176 0.000 0.755 464 L CB -0.676 41.254 42.059 -0.215 0.000 0.904 464 L HN 0.015 nan 8.230 nan 0.000 0.435 465 V N 0.361 120.169 119.914 -0.176 0.000 2.343 465 V HA -0.305 3.815 4.120 0.000 0.000 0.247 465 V C 2.355 178.394 176.094 -0.092 0.000 1.051 465 V CA 2.111 64.362 62.300 -0.081 0.000 1.036 465 V CB -0.765 31.074 31.823 0.026 0.000 0.654 465 V HN 0.619 nan 8.190 nan 0.000 0.451 466 N N 0.193 118.790 118.700 -0.171 0.000 2.120 466 N HA -0.245 4.495 4.740 0.000 0.000 0.188 466 N C 1.696 177.076 175.510 -0.216 0.000 1.024 466 N CA 2.128 55.073 53.050 -0.175 0.000 0.852 466 N CB -0.063 38.287 38.487 -0.229 0.000 1.003 466 N HN 0.593 nan 8.380 nan 0.000 0.424 467 D N 0.116 120.320 120.400 -0.326 0.000 2.123 467 D HA 0.021 4.661 4.640 0.000 0.000 0.200 467 D C 1.784 177.998 176.300 -0.143 0.000 0.976 467 D CA 0.659 54.480 54.000 -0.298 0.000 0.831 467 D CB 0.067 40.622 40.800 -0.409 0.000 0.974 467 D HN 0.257 nan 8.370 nan 0.000 0.469 468 L N 0.033 121.190 121.223 -0.109 0.000 2.612 468 L HA 0.199 4.539 4.340 0.000 0.000 0.230 468 L C 0.129 176.976 176.870 -0.038 0.000 1.140 468 L CA 0.067 54.874 54.840 -0.055 0.000 0.896 468 L CB -0.249 41.786 42.059 -0.040 0.000 1.065 468 L HN 0.033 nan 8.230 nan 0.000 0.447 469 K N 0.422 120.794 120.400 -0.047 0.000 3.096 469 K HA -0.181 4.139 4.320 0.000 0.000 0.266 469 K C -0.225 176.370 176.600 -0.008 0.000 1.043 469 K CA 0.512 56.783 56.287 -0.027 0.000 0.758 469 K CB -1.909 30.578 32.500 -0.022 0.000 1.260 469 K HN 0.309 nan 8.250 nan 0.000 0.481 470 I N 1.503 122.073 120.570 0.001 0.000 2.337 470 I HA -0.015 4.155 4.170 0.000 0.000 0.291 470 I C 1.748 177.883 176.117 0.031 0.000 1.046 470 I CA -0.109 61.203 61.300 0.019 0.000 1.324 470 I CB 0.980 38.998 38.000 0.029 0.000 1.409 470 I HN 0.250 nan 8.210 nan 0.000 0.494 471 Q N 2.820 122.633 119.800 0.021 0.000 2.013 471 Q HA 0.075 4.416 4.340 0.000 0.000 0.195 471 Q C 0.496 176.507 176.000 0.019 0.000 0.974 471 Q CA 0.865 56.679 55.803 0.018 0.000 0.826 471 Q CB 0.364 29.107 28.738 0.009 0.000 0.895 471 Q HN 0.696 nan 8.270 nan 0.000 0.448 472 S N -1.903 113.807 115.700 0.016 0.000 2.794 472 S HA 0.258 4.728 4.470 0.000 0.000 0.299 472 S C -2.297 172.310 174.600 0.013 0.000 1.179 472 S CA -1.183 57.025 58.200 0.013 0.000 0.838 472 S CB 1.076 64.285 63.200 0.014 0.000 1.206 472 S HN -0.159 nan 8.310 nan 0.000 0.523 473 P HA -0.014 nan 4.420 nan 0.000 0.221 473 P C 0.427 177.732 177.300 0.008 0.000 1.145 473 P CA 1.096 64.199 63.100 0.004 0.000 0.795 473 P CB 0.052 31.749 31.700 -0.005 0.000 0.775 474 K N -0.723 119.684 120.400 0.011 0.000 2.585 474 K HA -0.110 4.210 4.320 0.000 0.000 0.194 474 K C 0.575 177.180 176.600 0.008 0.000 1.037 474 K CA 0.956 57.249 56.287 0.010 0.000 0.964 474 K CB -0.322 32.183 32.500 0.009 0.000 0.787 474 K HN 0.250 nan 8.250 nan 0.000 0.488 475 D N -0.725 119.680 120.400 0.009 0.000 2.301 475 D HA -0.085 4.555 4.640 0.000 0.000 0.206 475 D C 1.393 177.698 176.300 0.008 0.000 0.979 475 D CA 0.970 54.975 54.000 0.008 0.000 0.874 475 D CB 0.256 41.062 40.800 0.010 0.000 0.968 475 D HN 0.085 nan 8.370 nan 0.000 0.510 476 S N -0.526 115.179 115.700 0.009 0.000 2.725 476 S HA -0.381 4.089 4.470 0.000 0.000 0.447 476 S C 1.826 176.431 174.600 0.008 0.000 1.162 476 S CA 2.077 60.281 58.200 0.008 0.000 2.709 476 S CB -1.511 61.693 63.200 0.006 0.000 2.136 476 S HN 0.162 nan 8.310 nan 0.000 0.523 477 V N 2.377 122.295 119.914 0.007 0.000 2.295 477 V HA -0.178 3.942 4.120 0.000 0.000 0.246 477 V C 2.983 179.082 176.094 0.008 0.000 1.049 477 V CA 2.664 64.968 62.300 0.007 0.000 1.024 477 V CB -1.069 30.758 31.823 0.006 0.000 0.648 477 V HN 0.664 nan 8.190 nan 0.000 0.447 478 Q N -0.502 119.303 119.800 0.008 0.000 2.167 478 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 478 Q C 2.133 178.138 176.000 0.009 0.000 0.970 478 Q CA 1.309 57.117 55.803 0.007 0.000 0.855 478 Q CB -0.298 28.442 28.738 0.004 0.000 0.911 478 Q HN 0.516 nan 8.270 nan 0.000 0.438 479 L N -0.323 120.907 121.223 0.012 0.000 2.093 479 L HA -0.141 4.199 4.340 0.000 0.000 0.208 479 L C 2.201 179.082 176.870 0.018 0.000 1.085 479 L CA 0.932 55.783 54.840 0.018 0.000 0.755 479 L CB -0.449 41.622 42.059 0.021 0.000 0.904 479 L HN 0.275 nan 8.230 nan 0.000 0.435 480 A N -0.067 122.761 122.820 0.014 0.000 1.902 480 A HA -0.270 4.050 4.320 0.000 0.000 0.217 480 A C 2.013 179.606 177.584 0.016 0.000 1.181 480 A CA 2.102 54.146 52.037 0.012 0.000 0.623 480 A CB -0.667 18.337 19.000 0.006 0.000 0.818 480 A HN 0.456 nan 8.150 nan 0.000 0.443 481 N N 0.285 118.994 118.700 0.016 0.000 2.084 481 N HA -0.096 4.644 4.740 0.000 0.000 0.190 481 N C 1.777 177.301 175.510 0.023 0.000 1.030 481 N CA 1.924 54.986 53.050 0.022 0.000 0.849 481 N CB -0.430 38.068 38.487 0.019 0.000 1.012 481 N HN 0.374 nan 8.380 nan 0.000 0.423 482 A N 0.703 123.529 122.820 0.010 0.000 1.898 482 A HA -0.128 4.192 4.320 0.000 0.000 0.216 482 A C 2.121 179.715 177.584 0.016 0.000 1.181 482 A CA 1.772 53.804 52.037 -0.007 0.000 0.620 482 A CB -0.632 18.356 19.000 -0.020 0.000 0.819 482 A HN 0.479 nan 8.150 nan 0.000 0.442 483 K N -0.251 120.170 120.400 0.035 0.000 2.103 483 K HA -0.248 4.072 4.320 0.000 0.000 0.207 483 K C 1.871 178.524 176.600 0.088 0.000 1.048 483 K CA 1.971 58.294 56.287 0.060 0.000 0.930 483 K CB -0.152 32.374 32.500 0.045 0.000 0.716 483 K HN 0.326 nan 8.250 nan 0.000 0.444 484 E N 0.895 121.136 120.200 0.067 0.000 2.028 484 E HA -0.101 4.249 4.350 0.000 0.000 0.191 484 E C 1.958 178.650 176.600 0.153 0.000 0.988 484 E CA 1.473 57.925 56.400 0.087 0.000 0.799 484 E CB -0.278 29.455 29.700 0.055 0.000 0.755 484 E HN 0.385 nan 8.360 nan 0.000 0.447 485 L N -0.147 121.153 121.223 0.128 0.000 2.079 485 L HA -0.170 4.170 4.340 0.000 0.000 0.210 485 L C 2.411 179.415 176.870 0.224 0.000 1.081 485 L CA 1.225 56.173 54.840 0.180 0.000 0.752 485 L CB -0.492 41.647 42.059 0.135 0.000 0.896 485 L HN 0.175 nan 8.230 nan 0.000 0.433 486 A N -1.033 121.869 122.820 0.136 0.000 1.929 486 A HA -0.250 4.070 4.320 0.000 0.000 0.216 486 A C 2.171 179.868 177.584 0.189 0.000 1.176 486 A CA 1.187 53.304 52.037 0.133 0.000 0.628 486 A CB -0.770 18.268 19.000 0.063 0.000 0.816 486 A HN 0.442 nan 8.150 nan 0.000 0.444 487 Y N 0.668 121.023 120.300 0.091 0.000 2.200 487 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 487 Y C 2.268 178.250 175.900 0.136 0.000 1.137 487 Y CA 2.033 60.182 58.100 0.082 0.000 1.163 487 Y CB 0.076 38.555 38.460 0.032 0.000 0.988 487 Y HN 0.112 nan 8.280 nan 0.000 0.518 488 K N 0.286 120.905 120.400 0.365 0.000 1.985 488 K HA -0.159 4.161 4.320 0.000 0.000 0.210 488 K C 1.952 178.755 176.600 0.339 0.000 1.047 488 K CA 1.558 58.080 56.287 0.392 0.000 0.932 488 K CB -0.560 32.147 32.500 0.344 0.000 0.716 488 K HN 0.366 nan 8.250 nan 0.000 0.439 489 E N 0.231 120.591 120.200 0.267 0.000 2.077 489 E HA -0.120 4.231 4.350 0.000 0.000 0.193 489 E C 2.122 178.792 176.600 0.117 0.000 0.989 489 E CA 1.252 57.761 56.400 0.182 0.000 0.800 489 E CB -0.410 29.396 29.700 0.176 0.000 0.746 489 E HN 0.452 nan 8.360 nan 0.000 0.452 490 G N 0.757 109.617 108.800 0.101 0.000 2.491 490 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 490 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 490 G C 1.514 176.392 174.900 -0.036 0.000 1.180 490 G CA 0.904 46.016 45.100 0.021 0.000 0.774 490 G HN 0.279 nan 8.290 nan 0.000 0.562 491 F N 0.101 119.890 119.950 -0.268 0.000 2.113 491 F HA 0.034 4.562 4.527 0.000 0.000 0.297 491 F C 2.450 178.048 175.800 -0.336 0.000 1.103 491 F CA 1.217 58.968 58.000 -0.415 0.000 1.248 491 F CB -0.125 38.459 39.000 -0.694 0.000 0.999 491 F HN 0.170 nan 8.300 nan 0.000 0.475 492 Y N -0.440 119.822 120.300 -0.063 0.000 2.347 492 Y HA 0.067 4.617 4.550 0.000 0.000 0.294 492 Y C 1.677 177.498 175.900 -0.131 0.000 1.117 492 Y CA 1.047 59.068 58.100 -0.132 0.000 1.184 492 Y CB -0.397 38.085 38.460 0.036 0.000 1.047 492 Y HN 0.031 nan 8.280 nan 0.000 0.546 493 N N -0.366 118.370 118.700 0.059 0.000 2.235 493 N HA 0.171 4.911 4.740 0.000 0.000 0.231 493 N C 0.291 175.791 175.510 -0.016 0.000 1.177 493 N CA 0.223 53.277 53.050 0.007 0.000 0.874 493 N CB 0.863 39.347 38.487 -0.004 0.000 1.097 493 N HN 0.125 nan 8.380 nan 0.000 0.518 494 G N -0.094 108.680 108.800 -0.043 0.000 2.377 494 G HA2 0.450 4.410 3.960 0.000 0.000 0.299 494 G HA3 0.450 4.410 3.960 0.000 0.000 0.299 494 G C -0.448 174.432 174.900 -0.032 0.000 1.150 494 G CA 0.098 45.181 45.100 -0.028 0.000 0.847 494 G HN -0.093 nan 8.290 nan 0.000 0.501 495 T N 3.861 118.423 114.554 0.014 0.000 2.824 495 T HA 0.347 4.697 4.350 0.000 0.000 0.282 495 T C 0.386 175.096 174.700 0.017 0.000 0.993 495 T CA -0.645 61.457 62.100 0.004 0.000 0.967 495 T CB 1.332 70.201 68.868 0.002 0.000 0.960 495 T HN 0.315 nan 8.240 nan 0.000 0.441 496 M N 3.598 123.198 119.600 -0.000 0.000 2.252 496 M HA 0.159 4.639 4.480 0.000 0.000 0.348 496 M C 0.739 177.019 176.300 -0.033 0.000 1.334 496 M CA 0.040 55.334 55.300 -0.009 0.000 1.071 496 M CB -0.191 32.409 32.600 -0.000 0.000 1.763 496 M HN 0.611 nan 8.290 nan 0.000 0.452 497 L N 3.510 124.704 121.223 -0.049 0.000 2.693 497 L HA 0.403 4.743 4.340 0.000 0.000 0.235 497 L C 0.319 177.118 176.870 -0.118 0.000 1.127 497 L CA 0.115 54.921 54.840 -0.056 0.000 0.914 497 L CB 0.290 42.343 42.059 -0.009 0.000 1.193 497 L HN 0.602 nan 8.230 nan 0.000 0.502 498 I N -0.870 119.571 120.570 -0.214 0.000 2.918 498 I HA 0.673 4.843 4.170 0.000 0.000 0.301 498 I C -0.052 175.721 176.117 -0.573 0.000 1.312 498 I CA -0.092 61.001 61.300 -0.345 0.000 1.007 498 I CB 2.025 39.810 38.000 -0.358 0.000 1.281 498 I HN 0.085 nan 8.210 nan 0.000 0.440 499 G N 4.896 113.391 108.800 -0.509 0.000 2.660 499 G HA2 -0.228 3.732 3.960 0.000 0.000 0.247 499 G HA3 -0.228 3.732 3.960 0.000 0.000 0.247 499 G C 0.204 174.929 174.900 -0.290 0.000 1.328 499 G CA 0.169 44.982 45.100 -0.479 0.000 0.884 499 G HN 0.976 nan 8.290 nan 0.000 0.531 500 K N -1.061 119.159 120.400 -0.301 0.000 2.152 500 K HA -0.076 4.244 4.320 0.000 0.000 0.206 500 K C 1.340 177.599 176.600 -0.569 0.000 1.048 500 K CA 2.266 58.245 56.287 -0.514 0.000 0.933 500 K CB -0.215 31.806 32.500 -0.798 0.000 0.721 500 K HN 0.515 nan 8.250 nan 0.000 0.447 501 Y N 0.750 121.032 120.300 -0.030 0.000 2.681 501 Y HA 0.215 4.765 4.550 0.000 0.000 0.267 501 Y C -0.253 175.611 175.900 -0.058 0.000 1.166 501 Y CA -0.647 57.438 58.100 -0.024 0.000 1.209 501 Y CB 0.130 38.599 38.460 0.016 0.000 1.161 501 Y HN -0.137 nan 8.280 nan 0.000 0.534 502 K N 1.207 121.590 120.400 -0.029 0.000 2.473 502 K HA 0.149 4.469 4.320 0.000 0.000 0.277 502 K C 1.212 177.795 176.600 -0.028 0.000 1.052 502 K CA 1.519 57.770 56.287 -0.061 0.000 1.114 502 K CB -0.240 32.194 32.500 -0.110 0.000 0.869 502 K HN 0.669 nan 8.250 nan 0.000 0.481 503 G N 3.240 112.024 108.800 -0.026 0.000 2.232 503 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 503 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 503 G C -0.423 174.468 174.900 -0.014 0.000 0.996 503 G CA 0.099 45.183 45.100 -0.027 0.000 0.626 503 G HN 0.703 nan 8.290 nan 0.000 0.509 504 D N 1.610 122.016 120.400 0.010 0.000 2.304 504 D HA 0.481 5.121 4.640 0.000 0.000 0.247 504 D C 0.763 177.045 176.300 -0.030 0.000 1.089 504 D CA -0.204 53.797 54.000 0.002 0.000 0.910 504 D CB 0.685 41.506 40.800 0.035 0.000 1.199 504 D HN 0.039 nan 8.370 nan 0.000 0.426 505 K N 1.195 121.560 120.400 -0.059 0.000 2.489 505 K HA 0.020 4.340 4.320 0.000 0.000 0.278 505 K C 1.015 177.533 176.600 -0.135 0.000 1.000 505 K CA -0.077 56.151 56.287 -0.098 0.000 1.012 505 K CB 0.809 33.239 32.500 -0.118 0.000 0.903 505 K HN 0.179 nan 8.250 nan 0.000 0.485 506 V N 2.590 122.406 119.914 -0.164 0.000 2.332 506 V HA -0.273 3.847 4.120 0.000 0.000 0.248 506 V C 2.394 178.298 176.094 -0.318 0.000 1.055 506 V CA 1.996 64.185 62.300 -0.185 0.000 1.038 506 V CB -0.456 31.267 31.823 -0.166 0.000 0.651 506 V HN 0.832 nan 8.190 nan 0.000 0.450 507 E N -0.248 119.614 120.200 -0.562 0.000 2.147 507 E HA -0.293 4.057 4.350 0.000 0.000 0.199 507 E C 1.779 178.192 176.600 -0.312 0.000 1.005 507 E CA 1.802 57.758 56.400 -0.739 0.000 0.810 507 E CB -0.030 29.258 29.700 -0.687 0.000 0.736 507 E HN 0.657 nan 8.360 nan 0.000 0.460 508 D N -0.937 119.333 120.400 -0.217 0.000 2.216 508 D HA -0.004 4.637 4.640 0.000 0.000 0.208 508 D C 1.671 177.869 176.300 -0.170 0.000 0.960 508 D CA 0.947 54.859 54.000 -0.148 0.000 0.861 508 D CB 0.005 40.737 40.800 -0.112 0.000 0.985 508 D HN 0.225 nan 8.370 nan 0.000 0.493 509 A N 1.125 123.843 122.820 -0.171 0.000 2.016 509 A HA -0.114 4.206 4.320 0.000 0.000 0.217 509 A C 2.057 179.533 177.584 -0.181 0.000 1.162 509 A CA 0.994 52.896 52.037 -0.225 0.000 0.662 509 A CB -0.237 18.717 19.000 -0.077 0.000 0.812 509 A HN 0.063 nan 8.150 nan 0.000 0.450 510 K N 0.129 120.477 120.400 -0.087 0.000 2.009 510 K HA -0.126 4.194 4.320 0.000 0.000 0.210 510 K C -0.820 175.761 176.600 -0.031 0.000 1.049 510 K CA 1.781 58.061 56.287 -0.013 0.000 0.929 510 K CB -0.703 31.843 32.500 0.076 0.000 0.714 510 K HN 0.382 nan 8.250 nan 0.000 0.440 511 P HA -0.138 nan 4.420 nan 0.000 0.219 511 P C 0.382 177.636 177.300 -0.078 0.000 1.150 511 P CA 1.446 64.519 63.100 -0.044 0.000 0.814 511 P CB 0.056 31.736 31.700 -0.034 0.000 0.787 512 K N -0.294 119.998 120.400 -0.180 0.000 2.062 512 K HA -0.024 4.296 4.320 0.000 0.000 0.205 512 K C 2.147 178.685 176.600 -0.103 0.000 1.051 512 K CA 0.939 57.073 56.287 -0.255 0.000 0.941 512 K CB -0.658 31.421 32.500 -0.701 0.000 0.719 512 K HN -0.042 nan 8.250 nan 0.000 0.440 513 V N 2.101 121.976 119.914 -0.064 0.000 2.343 513 V HA -0.264 3.856 4.120 0.000 0.000 0.247 513 V C 2.374 178.522 176.094 0.090 0.000 1.051 513 V CA 1.665 64.075 62.300 0.183 0.000 1.036 513 V CB -0.390 31.570 31.823 0.228 0.000 0.654 513 V HN 0.331 nan 8.190 nan 0.000 0.451 514 K N -0.136 120.274 120.400 0.018 0.000 2.020 514 K HA -0.319 4.001 4.320 0.000 0.000 0.212 514 K C 2.322 178.921 176.600 -0.003 0.000 1.050 514 K CA 2.209 58.488 56.287 -0.014 0.000 0.929 514 K CB -0.222 32.267 32.500 -0.017 0.000 0.714 514 K HN 0.325 nan 8.250 nan 0.000 0.443 515 Q N 1.226 121.036 119.800 0.017 0.000 2.096 515 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 515 Q C 1.481 177.515 176.000 0.056 0.000 0.982 515 Q CA 2.251 58.074 55.803 0.033 0.000 0.850 515 Q CB -0.370 28.389 28.738 0.035 0.000 0.901 515 Q HN 0.390 nan 8.270 nan 0.000 0.422 516 D N -0.485 119.978 120.400 0.105 0.000 2.092 516 D HA -0.162 4.478 4.640 0.000 0.000 0.193 516 D C 1.920 178.256 176.300 0.060 0.000 0.994 516 D CA 1.187 55.276 54.000 0.149 0.000 0.828 516 D CB -0.310 40.673 40.800 0.305 0.000 0.963 516 D HN 0.278 nan 8.370 nan 0.000 0.450 517 L N 0.256 121.448 121.223 -0.052 0.000 2.042 517 L HA -0.156 4.184 4.340 0.000 0.000 0.210 517 L C 2.501 179.318 176.870 -0.089 0.000 1.076 517 L CA 0.742 55.462 54.840 -0.202 0.000 0.749 517 L CB -0.299 41.563 42.059 -0.329 0.000 0.893 517 L HN 0.035 nan 8.230 nan 0.000 0.432 518 I N -0.364 120.186 120.570 -0.033 0.000 2.202 518 I HA -0.281 3.890 4.170 0.000 0.000 0.242 518 I C 2.070 178.203 176.117 0.026 0.000 1.091 518 I CA 1.188 62.495 61.300 0.012 0.000 1.368 518 I CB -0.362 37.656 38.000 0.031 0.000 1.058 518 I HN 0.227 nan 8.210 nan 0.000 0.410 519 D N 0.847 121.266 120.400 0.032 0.000 2.149 519 D HA -0.198 4.442 4.640 0.000 0.000 0.198 519 D C 1.893 178.217 176.300 0.040 0.000 0.990 519 D CA 1.291 55.316 54.000 0.042 0.000 0.839 519 D CB -0.223 40.611 40.800 0.057 0.000 0.948 519 D HN 0.421 nan 8.370 nan 0.000 0.460 520 E N -0.656 119.565 120.200 0.035 0.000 2.502 520 E HA 0.198 4.548 4.350 0.000 0.000 0.194 520 E C 1.078 177.690 176.600 0.020 0.000 1.062 520 E CA 0.316 56.739 56.400 0.038 0.000 0.867 520 E CB 0.250 29.984 29.700 0.056 0.000 0.888 520 E HN 0.267 nan 8.360 nan 0.000 0.510 521 G N 1.230 110.036 108.800 0.011 0.000 2.160 521 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 521 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 521 G C 0.670 175.553 174.900 -0.029 0.000 1.008 521 G CA 0.352 45.457 45.100 0.008 0.000 0.724 521 G HN 0.295 nan 8.290 nan 0.000 0.514 522 L N -0.981 120.205 121.223 -0.062 0.000 2.513 522 L HA 0.627 4.968 4.340 0.000 0.000 0.222 522 L C 1.455 178.242 176.870 -0.138 0.000 1.096 522 L CA 0.979 55.746 54.840 -0.122 0.000 0.857 522 L CB 0.057 42.008 42.059 -0.180 0.000 1.026 522 L HN 0.609 nan 8.230 nan 0.000 0.469 523 A N -0.137 122.635 122.820 -0.079 0.000 2.588 523 A HA 0.790 5.110 4.320 0.000 0.000 0.290 523 A C -1.610 176.029 177.584 0.092 0.000 1.136 523 A CA -0.430 51.549 52.037 -0.096 0.000 0.681 523 A CB 1.440 20.321 19.000 -0.199 0.000 1.282 523 A HN 0.083 nan 8.150 nan 0.000 0.421 524 F N -2.245 117.673 119.950 -0.054 0.000 2.713 524 F HA 0.693 5.220 4.527 0.000 0.000 0.311 524 F C -1.097 174.728 175.800 0.042 0.000 1.141 524 F CA -1.217 56.780 58.000 -0.006 0.000 0.939 524 F CB 0.784 39.787 39.000 0.006 0.000 1.325 524 F HN 0.405 nan 8.300 nan 0.000 0.453 525 V N 2.266 122.311 119.914 0.219 0.000 2.732 525 V HA 0.428 4.548 4.120 0.000 0.000 0.297 525 V C -1.114 175.179 176.094 0.332 0.000 1.060 525 V CA -0.300 62.096 62.300 0.159 0.000 1.038 525 V CB 1.194 33.087 31.823 0.116 0.000 1.003 525 V HN 0.902 nan 8.190 nan 0.000 0.481 526 Y N 4.640 124.995 120.300 0.091 0.000 2.390 526 Y HA 0.515 5.066 4.550 0.000 0.000 0.324 526 Y C -0.841 175.134 175.900 0.125 0.000 1.151 526 Y CA -1.013 57.164 58.100 0.130 0.000 1.053 526 Y CB 1.175 39.730 38.460 0.159 0.000 1.277 526 Y HN 0.662 nan 8.280 nan 0.000 0.432 527 N N 3.691 122.266 118.700 -0.209 0.000 2.563 527 N HA 0.358 5.098 4.740 0.000 0.000 0.288 527 N C -0.707 174.619 175.510 -0.308 0.000 1.246 527 N CA -0.822 52.075 53.050 -0.255 0.000 0.946 527 N CB 0.869 39.306 38.487 -0.083 0.000 1.213 527 N HN 0.650 nan 8.380 nan 0.000 0.578 528 E N 0.000 120.096 120.200 -0.174 0.000 2.725 528 E HA 0.000 4.350 4.350 0.000 0.000 0.291 528 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 528 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 528 E HN 0.000 nan 8.360 nan 0.000 0.440