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 3mpk_1_A DATA FIRST_RESID 292 DATA SEQUENCE HPAYSAREQQ WMADHPVVKV AVLNLFAPFT LFRTDEQFGG ISAAVLQLLQ DATA SEQUENCE LRTGLDFEII GVDTVEELIA KLRSGEADMA GALFVNSARE SFLSFSRPYV DATA SEQUENCE RNGMVIVTRQ DPDAPVDADH LDGRTVALVR NSAAIPLLQR RYPQAKVVTA DATA SEQUENCE DNPSEAMLMV ANGQADAVVQ TQISASYYVN RYFAGKLRIA SALDLPPAEI DATA SEQUENCE ALATTRGQTE LMSILNKALY SISNDELASI ISRWR 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 292 H HA 0.000 nan 4.556 nan 0.000 0.296 292 H C 0.000 175.270 175.328 -0.097 0.000 0.993 292 H CA 0.000 56.027 56.048 -0.034 0.000 1.023 292 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 293 P HA 0.318 nan 4.420 nan 0.000 0.268 293 P C -0.683 176.312 177.300 -0.510 0.000 1.205 293 P CA 0.179 63.096 63.100 -0.304 0.000 0.771 293 P CB 0.738 32.140 31.700 -0.496 0.000 0.858 294 A N 3.222 125.811 122.820 -0.384 0.000 2.621 294 A HA 0.354 4.674 4.320 0.000 0.000 0.329 294 A C -0.742 176.695 177.584 -0.244 0.000 1.458 294 A CA -0.510 51.375 52.037 -0.255 0.000 1.052 294 A CB -0.794 18.143 19.000 -0.105 0.000 1.142 294 A HN 0.423 nan 8.150 nan 0.000 0.523 295 Y N 1.362 121.691 120.300 0.048 0.000 2.304 295 Y HA 0.372 4.923 4.550 0.000 0.000 0.327 295 Y C 1.393 177.317 175.900 0.040 0.000 1.209 295 Y CA -0.074 58.053 58.100 0.045 0.000 1.299 295 Y CB 0.904 39.400 38.460 0.060 0.000 1.249 295 Y HN 0.691 nan 8.280 nan 0.000 0.519 296 S N 0.708 116.534 115.700 0.210 0.000 2.669 296 S HA 0.569 5.040 4.470 0.000 0.000 0.270 296 S C 1.185 175.861 174.600 0.127 0.000 1.225 296 S CA -0.378 57.897 58.200 0.124 0.000 0.991 296 S CB 1.319 64.572 63.200 0.090 0.000 0.987 296 S HN 0.834 nan 8.310 nan 0.000 0.552 297 A N 1.282 124.157 122.820 0.092 0.000 1.908 297 A HA -0.094 4.226 4.320 0.000 0.000 0.218 297 A C 2.355 179.995 177.584 0.094 0.000 1.181 297 A CA 1.468 53.556 52.037 0.085 0.000 0.627 297 A CB -0.851 18.187 19.000 0.062 0.000 0.818 297 A HN 0.901 nan 8.150 nan 0.000 0.445 298 R N -0.489 120.067 120.500 0.092 0.000 2.096 298 R HA -0.132 4.208 4.340 0.000 0.000 0.235 298 R C 2.136 178.526 176.300 0.151 0.000 1.127 298 R CA 1.617 57.783 56.100 0.109 0.000 0.968 298 R CB -0.282 30.072 30.300 0.089 0.000 0.861 298 R HN 0.699 nan 8.270 nan 0.000 0.440 299 E N 0.159 120.440 120.200 0.135 0.000 2.072 299 E HA -0.248 4.102 4.350 0.000 0.000 0.191 299 E C 2.017 178.709 176.600 0.153 0.000 0.985 299 E CA 1.060 57.546 56.400 0.142 0.000 0.801 299 E CB 0.024 29.801 29.700 0.129 0.000 0.750 299 E HN 0.151 nan 8.360 nan 0.000 0.452 300 Q N 0.894 120.770 119.800 0.126 0.000 2.096 300 Q HA -0.267 4.074 4.340 0.000 0.000 0.204 300 Q C 2.066 178.125 176.000 0.099 0.000 0.982 300 Q CA 1.875 57.736 55.803 0.096 0.000 0.850 300 Q CB -0.137 28.660 28.738 0.099 0.000 0.901 300 Q HN 0.093 nan 8.270 nan 0.000 0.422 301 Q N -0.969 118.899 119.800 0.114 0.000 2.061 301 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 301 Q C 1.603 177.677 176.000 0.124 0.000 0.984 301 Q CA 2.142 58.002 55.803 0.095 0.000 0.846 301 Q CB -0.856 27.938 28.738 0.093 0.000 0.902 301 Q HN 0.602 nan 8.270 nan 0.000 0.421 302 W N 0.213 121.543 121.300 0.051 0.000 2.335 302 W HA -0.208 4.452 4.660 0.000 0.000 0.311 302 W C 1.875 178.481 176.519 0.144 0.000 1.213 302 W CA 2.168 59.579 57.345 0.111 0.000 1.274 302 W CB -0.187 29.289 29.460 0.027 0.000 1.148 302 W HN 0.192 nan 8.180 nan 0.000 0.498 303 M N -0.145 119.641 119.600 0.310 0.000 2.296 303 M HA -0.136 4.344 4.480 0.000 0.000 0.265 303 M C 2.223 178.507 176.300 -0.026 0.000 1.064 303 M CA 1.600 56.990 55.300 0.151 0.000 1.109 303 M CB -0.783 31.869 32.600 0.085 0.000 1.396 303 M HN 0.162 nan 8.290 nan 0.000 0.430 304 A N 0.221 123.020 122.820 -0.034 0.000 1.968 304 A HA -0.135 4.186 4.320 0.000 0.000 0.217 304 A C 1.602 179.091 177.584 -0.159 0.000 1.169 304 A CA 1.566 53.559 52.037 -0.073 0.000 0.638 304 A CB -0.377 18.598 19.000 -0.042 0.000 0.812 304 A HN 0.356 nan 8.150 nan 0.000 0.446 305 D N -0.980 119.272 120.400 -0.247 0.000 2.333 305 D HA 0.023 4.663 4.640 0.000 0.000 0.208 305 D C 0.096 175.925 176.300 -0.785 0.000 0.984 305 D CA 0.668 54.397 54.000 -0.452 0.000 0.873 305 D CB -0.109 40.400 40.800 -0.486 0.000 0.935 305 D HN 0.574 nan 8.370 nan 0.000 0.521 306 H N 0.303 119.055 119.070 -0.530 0.000 2.355 306 H HA 0.164 4.720 4.556 0.000 0.000 0.232 306 H C -1.593 173.570 175.328 -0.274 0.000 1.422 306 H CA -1.170 54.558 56.048 -0.533 0.000 1.261 306 H CB 1.284 30.351 29.762 -1.159 0.000 1.595 306 H HN 0.064 nan 8.280 nan 0.000 0.529 307 P HA -0.086 nan 4.420 nan 0.000 0.222 307 P C 0.621 177.898 177.300 -0.038 0.000 1.147 307 P CA 0.587 63.642 63.100 -0.074 0.000 0.790 307 P CB 0.715 32.367 31.700 -0.079 0.000 0.780 308 V N 0.945 120.851 119.914 -0.012 0.000 2.409 308 V HA 0.235 4.356 4.120 0.000 0.000 0.291 308 V C 0.100 176.273 176.094 0.131 0.000 1.020 308 V CA -0.842 61.483 62.300 0.042 0.000 0.848 308 V CB 2.420 34.260 31.823 0.028 0.000 0.990 308 V HN -0.286 nan 8.190 nan 0.000 0.430 309 V N 5.154 125.219 119.914 0.252 0.000 2.483 309 V HA 0.420 4.540 4.120 0.000 0.000 0.295 309 V C 0.102 176.379 176.094 0.305 0.000 1.035 309 V CA -0.955 61.561 62.300 0.360 0.000 0.896 309 V CB 1.945 34.117 31.823 0.581 0.000 0.986 309 V HN 0.788 nan 8.190 nan 0.000 0.447 310 K N 3.526 124.047 120.400 0.202 0.000 2.267 310 K HA 0.527 4.847 4.320 0.000 0.000 0.282 310 K C -1.060 175.574 176.600 0.056 0.000 1.078 310 K CA -0.332 56.025 56.287 0.117 0.000 0.903 310 K CB 1.485 34.042 32.500 0.094 0.000 1.111 310 K HN 0.437 nan 8.250 nan 0.000 0.475 311 V N 3.085 122.995 119.914 -0.006 0.000 2.328 311 V HA 0.308 4.429 4.120 0.000 0.000 0.278 311 V C 0.102 176.145 176.094 -0.086 0.000 1.021 311 V CA -0.951 61.287 62.300 -0.103 0.000 0.838 311 V CB 1.201 32.869 31.823 -0.258 0.000 0.999 311 V HN 0.839 nan 8.190 nan 0.000 0.447 312 A N 5.403 128.195 122.820 -0.048 0.000 2.363 312 A HA 0.771 5.091 4.320 0.000 0.000 0.270 312 A C -0.145 177.425 177.584 -0.024 0.000 1.121 312 A CA -0.263 51.758 52.037 -0.025 0.000 0.800 312 A CB 0.830 19.829 19.000 -0.002 0.000 1.052 312 A HN 1.479 nan 8.150 nan 0.000 0.493 313 V N 1.074 120.986 119.914 -0.004 0.000 2.841 313 V HA 0.628 4.748 4.120 0.000 0.000 0.310 313 V C -0.454 175.710 176.094 0.117 0.000 1.090 313 V CA -1.015 61.319 62.300 0.057 0.000 0.930 313 V CB 1.341 33.166 31.823 0.004 0.000 1.014 313 V HN 0.745 nan 8.190 nan 0.000 0.425 314 L N 3.637 124.959 121.223 0.164 0.000 2.410 314 L HA 0.318 4.659 4.340 0.000 0.000 0.273 314 L C 1.445 178.457 176.870 0.237 0.000 1.144 314 L CA -0.232 54.709 54.840 0.168 0.000 0.863 314 L CB 0.391 42.543 42.059 0.155 0.000 1.140 314 L HN 0.754 nan 8.230 nan 0.000 0.463 315 N N 2.385 121.199 118.700 0.191 0.000 2.223 315 N HA -0.102 4.638 4.740 0.000 0.000 0.185 315 N C 0.462 176.117 175.510 0.242 0.000 1.016 315 N CA 1.139 54.321 53.050 0.220 0.000 0.863 315 N CB 0.066 38.624 38.487 0.119 0.000 0.983 315 N HN 0.338 nan 8.380 nan 0.000 0.429 316 L N 0.584 121.948 121.223 0.236 0.000 2.783 316 L HA 0.285 4.625 4.340 0.000 0.000 0.265 316 L C -1.136 175.939 176.870 0.342 0.000 1.398 316 L CA -0.398 54.593 54.840 0.252 0.000 0.802 316 L CB -0.086 42.104 42.059 0.218 0.000 1.126 316 L HN -0.152 nan 8.230 nan 0.000 0.529 317 F N 1.939 121.961 119.950 0.120 0.000 2.550 317 F HA 0.703 5.230 4.527 0.000 0.000 0.312 317 F C 0.624 176.435 175.800 0.019 0.000 1.256 317 F CA -1.372 56.709 58.000 0.135 0.000 1.182 317 F CB -0.080 38.991 39.000 0.118 0.000 1.383 317 F HN 0.300 nan 8.300 nan 0.000 0.541 318 A N 3.697 126.458 122.820 -0.099 0.000 2.498 318 A HA 0.421 4.741 4.320 0.000 0.000 0.239 318 A C -1.950 174.982 177.584 -1.087 0.000 1.068 318 A CA -0.845 50.759 52.037 -0.721 0.000 0.766 318 A CB -0.286 18.188 19.000 -0.877 0.000 1.003 318 A HN 0.439 nan 8.150 nan 0.000 0.497 319 P HA 0.218 nan 4.420 nan 0.000 0.254 319 P C 0.134 176.512 177.300 -1.537 0.000 1.620 319 P CA 0.066 62.212 63.100 -1.589 0.000 1.050 319 P CB -0.065 30.833 31.700 -1.336 0.000 1.539 320 F N 0.260 119.657 119.950 -0.921 0.000 2.104 320 F HA 0.078 4.606 4.527 0.001 0.000 0.288 320 F C 1.488 176.971 175.800 -0.529 0.000 1.107 320 F CA 1.088 58.623 58.000 -0.775 0.000 1.208 320 F CB -1.306 37.075 39.000 -1.033 0.000 1.033 320 F HN -0.126 nan 8.300 nan 0.000 0.478 321 T N -0.431 114.038 114.554 -0.142 0.000 2.861 321 T HA 0.734 5.084 4.350 0.000 0.000 0.287 321 T C -0.956 173.803 174.700 0.097 0.000 1.003 321 T CA -0.598 61.552 62.100 0.083 0.000 0.977 321 T CB 1.731 70.821 68.868 0.370 0.000 0.996 321 T HN 0.051 nan 8.240 nan 0.000 0.448 322 L N 3.789 125.094 121.223 0.136 0.000 2.482 322 L HA 0.591 4.931 4.340 0.000 0.000 0.269 322 L C -1.472 175.632 176.870 0.391 0.000 0.967 322 L CA -0.808 54.135 54.840 0.171 0.000 0.851 322 L CB 2.092 44.165 42.059 0.022 0.000 1.242 322 L HN 0.718 nan 8.230 nan 0.000 0.404 323 F N 4.058 124.138 119.950 0.218 0.000 2.872 323 F HA 0.447 4.974 4.527 0.000 0.000 0.363 323 F C 0.057 175.943 175.800 0.143 0.000 1.357 323 F CA -0.680 57.451 58.000 0.220 0.000 1.174 323 F CB 0.483 39.599 39.000 0.194 0.000 1.860 323 F HN 0.379 nan 8.300 nan 0.000 0.615 324 R N 0.378 121.082 120.500 0.340 0.000 2.583 324 R HA 0.484 4.824 4.340 0.000 0.000 0.268 324 R C 0.314 176.669 176.300 0.092 0.000 1.101 324 R CA -0.258 55.946 56.100 0.173 0.000 1.180 324 R CB 0.628 31.035 30.300 0.177 0.000 1.128 324 R HN 0.270 nan 8.270 nan 0.000 0.568 325 T N 1.291 115.871 114.554 0.043 0.000 2.834 325 T HA 0.039 4.390 4.350 0.000 0.000 0.298 325 T C -0.465 174.273 174.700 0.064 0.000 0.966 325 T CA 0.194 62.308 62.100 0.024 0.000 1.141 325 T CB 0.217 69.088 68.868 0.005 0.000 0.905 325 T HN 0.286 nan 8.240 nan 0.000 0.535 326 D N 3.909 124.351 120.400 0.070 0.000 2.472 326 D HA 0.293 4.933 4.640 0.000 0.000 0.234 326 D C 0.057 176.434 176.300 0.128 0.000 1.088 326 D CA -0.283 53.762 54.000 0.074 0.000 0.882 326 D CB 0.912 41.744 40.800 0.053 0.000 1.037 326 D HN 0.579 nan 8.370 nan 0.000 0.520 327 E N 0.788 121.107 120.200 0.199 0.000 2.393 327 E HA 0.290 4.640 4.350 0.000 0.000 0.265 327 E C 0.144 176.960 176.600 0.358 0.000 0.941 327 E CA -0.925 55.615 56.400 0.234 0.000 0.801 327 E CB 1.776 31.610 29.700 0.224 0.000 1.313 327 E HN 0.305 nan 8.360 nan 0.000 0.435 328 Q N 0.448 120.406 119.800 0.264 0.000 2.396 328 Q HA 0.238 4.578 4.340 0.000 0.000 0.221 328 Q C -0.488 175.603 176.000 0.152 0.000 1.025 328 Q CA -0.542 55.393 55.803 0.221 0.000 0.946 328 Q CB 0.499 29.307 28.738 0.116 0.000 1.224 328 Q HN 0.429 nan 8.270 nan 0.000 0.539 329 F N 0.380 120.081 119.950 -0.416 0.000 2.495 329 F HA 0.518 5.046 4.527 0.000 0.000 0.365 329 F C 0.056 175.746 175.800 -0.182 0.000 1.090 329 F CA 0.266 57.929 58.000 -0.562 0.000 1.235 329 F CB 0.656 39.136 39.000 -0.868 0.000 1.119 329 F HN 0.695 nan 8.300 nan 0.000 0.562 330 G N 1.878 110.423 108.800 -0.425 0.000 2.788 330 G HA2 0.680 4.640 3.960 0.000 0.000 0.293 330 G HA3 0.680 4.640 3.960 0.000 0.000 0.293 330 G C -0.718 173.868 174.900 -0.524 0.000 1.392 330 G CA -0.325 44.553 45.100 -0.370 0.000 0.810 330 G HN 1.523 nan 8.290 nan 0.000 0.508 331 G N -1.721 106.809 108.800 -0.450 0.000 2.497 331 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 331 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 331 G C 0.783 175.242 174.900 -0.734 0.000 1.288 331 G CA -0.105 44.393 45.100 -1.003 0.000 0.899 331 G HN 0.968 nan 8.290 nan 0.000 0.608 332 I N 0.563 120.574 120.570 -0.933 0.000 2.151 332 I HA -0.245 3.925 4.170 0.000 0.000 0.243 332 I C 2.883 178.885 176.117 -0.192 0.000 1.080 332 I CA 2.391 63.455 61.300 -0.394 0.000 1.339 332 I CB -0.401 37.441 38.000 -0.263 0.000 1.039 332 I HN 0.530 nan 8.210 nan 0.000 0.409 333 S N 0.644 116.249 115.700 -0.159 0.000 2.402 333 S HA -0.066 4.405 4.470 0.000 0.000 0.229 333 S C 2.252 176.749 174.600 -0.171 0.000 1.021 333 S CA 0.960 59.114 58.200 -0.077 0.000 0.974 333 S CB -0.367 62.903 63.200 0.117 0.000 0.800 333 S HN 0.537 nan 8.310 nan 0.000 0.484 334 A N 2.028 124.608 122.820 -0.400 0.000 1.883 334 A HA -0.003 4.318 4.320 0.000 0.000 0.217 334 A C 2.400 179.842 177.584 -0.236 0.000 1.186 334 A CA 1.843 53.521 52.037 -0.599 0.000 0.624 334 A CB -1.206 17.051 19.000 -1.238 0.000 0.822 334 A HN 0.541 nan 8.150 nan 0.000 0.444 335 A N -0.776 121.937 122.820 -0.179 0.000 1.902 335 A HA 0.019 4.339 4.320 0.000 0.000 0.217 335 A C 2.233 179.775 177.584 -0.070 0.000 1.181 335 A CA 1.741 53.734 52.037 -0.074 0.000 0.623 335 A CB -0.917 18.078 19.000 -0.007 0.000 0.818 335 A HN 0.408 nan 8.150 nan 0.000 0.443 336 V N 0.105 119.938 119.914 -0.135 0.000 2.343 336 V HA -0.256 3.865 4.120 0.000 0.000 0.247 336 V C 2.548 178.568 176.094 -0.124 0.000 1.051 336 V CA 1.949 64.127 62.300 -0.203 0.000 1.036 336 V CB -0.741 30.765 31.823 -0.528 0.000 0.654 336 V HN 0.571 nan 8.190 nan 0.000 0.451 337 L N -0.629 120.547 121.223 -0.078 0.000 2.083 337 L HA -0.231 4.110 4.340 0.000 0.000 0.209 337 L C 2.676 179.704 176.870 0.263 0.000 1.083 337 L CA 1.553 56.449 54.840 0.093 0.000 0.752 337 L CB -0.583 41.521 42.059 0.075 0.000 0.899 337 L HN 0.384 nan 8.230 nan 0.000 0.433 338 Q N -0.210 119.672 119.800 0.137 0.000 2.050 338 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 338 Q C 2.405 178.453 176.000 0.079 0.000 0.980 338 Q CA 1.262 57.132 55.803 0.111 0.000 0.840 338 Q CB -0.154 28.617 28.738 0.055 0.000 0.898 338 Q HN 0.521 nan 8.270 nan 0.000 0.424 339 L N 0.501 121.754 121.223 0.049 0.000 2.012 339 L HA -0.232 4.108 4.340 0.000 0.000 0.210 339 L C 2.416 179.325 176.870 0.064 0.000 1.073 339 L CA 1.095 55.957 54.840 0.037 0.000 0.748 339 L CB -0.651 41.410 42.059 0.003 0.000 0.891 339 L HN 0.298 nan 8.230 nan 0.000 0.431 340 L N -0.601 120.682 121.223 0.100 0.000 2.043 340 L HA -0.295 4.046 4.340 0.000 0.000 0.212 340 L C 2.778 179.736 176.870 0.148 0.000 1.075 340 L CA 1.433 56.376 54.840 0.173 0.000 0.752 340 L CB -0.589 41.628 42.059 0.263 0.000 0.891 340 L HN 0.373 nan 8.230 nan 0.000 0.432 341 Q N -0.197 119.662 119.800 0.098 0.000 2.061 341 Q HA -0.224 4.117 4.340 0.000 0.000 0.204 341 Q C 2.394 178.367 176.000 -0.046 0.000 0.984 341 Q CA 1.485 57.210 55.803 -0.130 0.000 0.846 341 Q CB -0.243 28.407 28.738 -0.147 0.000 0.902 341 Q HN 0.545 nan 8.270 nan 0.000 0.421 342 L N 0.240 121.475 121.223 0.021 0.000 2.083 342 L HA -0.194 4.147 4.340 0.000 0.000 0.209 342 L C 2.338 179.269 176.870 0.101 0.000 1.083 342 L CA 0.880 55.751 54.840 0.051 0.000 0.752 342 L CB -0.406 41.691 42.059 0.063 0.000 0.899 342 L HN 0.156 nan 8.230 nan 0.000 0.433 343 R N -0.295 120.280 120.500 0.124 0.000 2.193 343 R HA -0.038 4.302 4.340 0.000 0.000 0.213 343 R C 2.093 178.558 176.300 0.274 0.000 1.055 343 R CA 1.569 57.788 56.100 0.198 0.000 0.995 343 R CB -0.935 29.459 30.300 0.158 0.000 0.893 343 R HN 0.519 nan 8.270 nan 0.000 0.459 344 T N -4.983 109.665 114.554 0.157 0.000 2.969 344 T HA 0.220 4.571 4.350 0.000 0.000 0.250 344 T C 1.406 176.098 174.700 -0.014 0.000 1.021 344 T CA 0.582 62.720 62.100 0.063 0.000 1.003 344 T CB 0.575 69.441 68.868 -0.004 0.000 1.040 344 T HN 0.272 nan 8.240 nan 0.000 0.492 345 G N 1.824 110.614 108.800 -0.016 0.000 2.166 345 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 345 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 345 G C -0.026 174.802 174.900 -0.120 0.000 0.986 345 G CA 0.539 45.607 45.100 -0.053 0.000 0.683 345 G HN 0.665 nan 8.290 nan 0.000 0.527 346 L N 0.493 121.591 121.223 -0.208 0.000 2.395 346 L HA 0.465 4.805 4.340 0.000 0.000 0.269 346 L C 0.133 176.731 176.870 -0.453 0.000 1.133 346 L CA -0.904 53.764 54.840 -0.286 0.000 0.812 346 L CB 0.658 42.554 42.059 -0.271 0.000 1.125 346 L HN -0.036 nan 8.230 nan 0.000 0.452 347 D N 1.157 121.384 120.400 -0.289 0.000 2.225 347 D HA 0.408 5.049 4.640 0.000 0.000 0.249 347 D C -0.851 175.332 176.300 -0.196 0.000 1.052 347 D CA 0.111 53.969 54.000 -0.237 0.000 0.909 347 D CB 1.330 42.082 40.800 -0.080 0.000 1.186 347 D HN 0.021 nan 8.370 nan 0.000 0.431 348 F N 0.804 120.782 119.950 0.045 0.000 2.467 348 F HA 0.236 4.763 4.527 0.000 0.000 0.336 348 F C 0.685 176.501 175.800 0.027 0.000 1.123 348 F CA -1.032 56.994 58.000 0.044 0.000 0.964 348 F CB 1.348 40.377 39.000 0.048 0.000 1.136 348 F HN 0.159 nan 8.300 nan 0.000 0.447 349 E N 4.090 124.425 120.200 0.225 0.000 2.174 349 E HA 0.439 4.789 4.350 0.000 0.000 0.282 349 E C -1.102 175.536 176.600 0.064 0.000 0.992 349 E CA -0.582 55.891 56.400 0.122 0.000 0.803 349 E CB 0.841 30.600 29.700 0.098 0.000 1.090 349 E HN 0.338 nan 8.360 nan 0.000 0.396 350 I N 6.109 126.685 120.570 0.009 0.000 2.331 350 I HA 0.278 4.448 4.170 0.000 0.000 0.292 350 I C 0.051 176.191 176.117 0.040 0.000 0.998 350 I CA -0.643 60.587 61.300 -0.117 0.000 1.267 350 I CB 0.919 38.637 38.000 -0.471 0.000 1.386 350 I HN 0.595 nan 8.210 nan 0.000 0.476 351 I N 5.434 126.011 120.570 0.010 0.000 2.359 351 I HA 0.349 4.520 4.170 0.000 0.000 0.284 351 I C 0.744 176.896 176.117 0.059 0.000 1.018 351 I CA -0.400 60.932 61.300 0.054 0.000 1.173 351 I CB 1.657 39.670 38.000 0.022 0.000 1.326 351 I HN 0.622 nan 8.210 nan 0.000 0.462 352 G N 6.016 114.863 108.800 0.078 0.000 2.353 352 G HA2 0.555 4.516 3.960 0.000 0.000 0.284 352 G HA3 0.555 4.516 3.960 0.000 0.000 0.284 352 G C -0.371 174.515 174.900 -0.024 0.000 1.172 352 G CA -0.274 44.857 45.100 0.052 0.000 0.854 352 G HN 0.497 nan 8.290 nan 0.000 0.485 353 V N -0.213 119.713 119.914 0.019 0.000 2.962 353 V HA 0.534 4.654 4.120 0.000 0.000 0.313 353 V C 0.066 176.175 176.094 0.026 0.000 1.099 353 V CA -0.923 61.380 62.300 0.006 0.000 0.971 353 V CB 2.298 34.127 31.823 0.010 0.000 1.028 353 V HN 0.487 nan 8.190 nan 0.000 0.430 354 D N 1.463 121.873 120.400 0.016 0.000 2.162 354 D HA 0.059 4.699 4.640 0.000 0.000 0.203 354 D C 1.073 177.392 176.300 0.032 0.000 0.967 354 D CA 1.973 55.992 54.000 0.031 0.000 0.840 354 D CB 0.251 41.063 40.800 0.021 0.000 0.972 354 D HN 0.949 nan 8.370 nan 0.000 0.482 355 T N -2.653 111.912 114.554 0.019 0.000 2.908 355 T HA 0.351 4.701 4.350 0.000 0.000 0.290 355 T C 0.931 175.635 174.700 0.007 0.000 1.034 355 T CA -0.802 61.305 62.100 0.012 0.000 1.010 355 T CB 2.438 71.311 68.868 0.009 0.000 1.068 355 T HN -0.205 nan 8.240 nan 0.000 0.481 356 V N 0.889 120.802 119.914 -0.000 0.000 2.809 356 V HA -0.050 4.070 4.120 0.000 0.000 0.256 356 V C 2.126 178.236 176.094 0.027 0.000 1.080 356 V CA 1.882 64.185 62.300 0.005 0.000 1.102 356 V CB -0.895 30.926 31.823 -0.003 0.000 0.705 356 V HN 0.943 nan 8.190 nan 0.000 0.475 357 E N 0.247 120.459 120.200 0.020 0.000 2.077 357 E HA -0.234 4.116 4.350 0.000 0.000 0.193 357 E C 2.098 178.702 176.600 0.007 0.000 0.989 357 E CA 1.584 57.991 56.400 0.013 0.000 0.800 357 E CB -0.256 29.445 29.700 0.001 0.000 0.746 357 E HN 0.700 nan 8.360 nan 0.000 0.452 358 E N 0.588 120.791 120.200 0.006 0.000 2.077 358 E HA -0.159 4.191 4.350 0.000 0.000 0.193 358 E C 1.924 178.530 176.600 0.010 0.000 0.989 358 E CA 0.880 57.282 56.400 0.004 0.000 0.800 358 E CB -0.241 29.460 29.700 0.002 0.000 0.746 358 E HN 0.306 nan 8.360 nan 0.000 0.452 359 L N -0.211 121.022 121.223 0.017 0.000 2.056 359 L HA -0.099 4.241 4.340 0.000 0.000 0.207 359 L C 2.259 179.146 176.870 0.029 0.000 1.078 359 L CA 1.279 56.131 54.840 0.021 0.000 0.749 359 L CB -0.185 41.887 42.059 0.021 0.000 0.901 359 L HN 0.220 nan 8.230 nan 0.000 0.433 360 I N 0.061 120.659 120.570 0.047 0.000 2.226 360 I HA -0.289 3.881 4.170 0.000 0.000 0.245 360 I C 2.767 178.901 176.117 0.029 0.000 1.100 360 I CA 1.146 62.490 61.300 0.073 0.000 1.374 360 I CB -0.539 37.538 38.000 0.128 0.000 1.057 360 I HN 0.358 nan 8.210 nan 0.000 0.413 361 A N 0.642 123.464 122.820 0.004 0.000 1.940 361 A HA -0.234 4.087 4.320 0.000 0.000 0.219 361 A C 2.315 179.898 177.584 -0.002 0.000 1.176 361 A CA 1.666 53.695 52.037 -0.013 0.000 0.631 361 A CB -0.438 18.551 19.000 -0.018 0.000 0.814 361 A HN 0.332 nan 8.150 nan 0.000 0.446 362 K N -0.570 119.834 120.400 0.007 0.000 2.155 362 K HA 0.063 4.384 4.320 0.000 0.000 0.203 362 K C 1.844 178.454 176.600 0.017 0.000 1.052 362 K CA 0.874 57.167 56.287 0.011 0.000 0.948 362 K CB -0.280 32.227 32.500 0.012 0.000 0.728 362 K HN 0.483 nan 8.250 nan 0.000 0.448 363 L N 0.437 121.671 121.223 0.019 0.000 2.027 363 L HA -0.165 4.176 4.340 0.000 0.000 0.206 363 L C 2.437 179.320 176.870 0.022 0.000 1.074 363 L CA 1.344 56.196 54.840 0.020 0.000 0.745 363 L CB -0.339 41.731 42.059 0.019 0.000 0.898 363 L HN 0.141 nan 8.230 nan 0.000 0.433 364 R N -0.140 120.373 120.500 0.021 0.000 2.115 364 R HA -0.112 4.228 4.340 0.000 0.000 0.230 364 R C 2.454 178.759 176.300 0.008 0.000 1.111 364 R CA 1.541 57.648 56.100 0.012 0.000 0.976 364 R CB -0.327 29.966 30.300 -0.012 0.000 0.870 364 R HN 0.428 nan 8.270 nan 0.000 0.445 365 S N -0.916 114.789 115.700 0.007 0.000 2.527 365 S HA 0.082 4.552 4.470 0.000 0.000 0.222 365 S C 1.541 176.154 174.600 0.022 0.000 0.985 365 S CA 0.532 58.738 58.200 0.010 0.000 0.921 365 S CB 0.516 63.719 63.200 0.006 0.000 0.772 365 S HN 0.508 nan 8.310 nan 0.000 0.529 366 G N 1.218 110.036 108.800 0.030 0.000 2.176 366 G HA2 -0.338 3.623 3.960 0.000 0.000 0.253 366 G HA3 -0.338 3.623 3.960 0.000 0.000 0.253 366 G C 0.569 175.498 174.900 0.049 0.000 0.979 366 G CA 0.512 45.640 45.100 0.047 0.000 0.641 366 G HN 0.573 nan 8.290 nan 0.000 0.530 367 E N 0.258 120.479 120.200 0.036 0.000 2.150 367 E HA 0.282 4.633 4.350 0.000 0.000 0.193 367 E C 1.428 178.054 176.600 0.044 0.000 0.985 367 E CA 1.111 57.532 56.400 0.035 0.000 0.814 367 E CB -0.074 29.640 29.700 0.023 0.000 0.752 367 E HN 0.987 nan 8.360 nan 0.000 0.466 368 A N 0.441 123.285 122.820 0.041 0.000 2.355 368 A HA 0.253 4.573 4.320 0.000 0.000 0.324 368 A C -0.117 177.500 177.584 0.055 0.000 1.117 368 A CA -0.671 51.392 52.037 0.043 0.000 0.785 368 A CB 1.229 20.242 19.000 0.021 0.000 1.254 368 A HN 0.098 nan 8.150 nan 0.000 0.453 369 D N 0.773 121.220 120.400 0.077 0.000 2.289 369 D HA 0.085 4.725 4.640 0.000 0.000 0.207 369 D C 0.532 176.845 176.300 0.023 0.000 0.966 369 D CA 1.644 55.699 54.000 0.091 0.000 0.868 369 D CB 0.042 40.959 40.800 0.194 0.000 0.943 369 D HN 0.736 nan 8.370 nan 0.000 0.514 370 M N -1.941 117.657 119.600 -0.003 0.000 2.790 370 M HA 0.607 5.087 4.480 0.000 0.000 0.272 370 M C -2.052 174.219 176.300 -0.049 0.000 1.168 370 M CA -1.085 54.186 55.300 -0.048 0.000 0.829 370 M CB 2.360 34.914 32.600 -0.075 0.000 1.675 370 M HN -0.263 nan 8.290 nan 0.000 0.505 371 A N 0.337 123.131 122.820 -0.044 0.000 2.324 371 A HA 0.803 5.123 4.320 0.000 0.000 0.330 371 A C 0.724 178.303 177.584 -0.008 0.000 1.165 371 A CA -0.126 51.901 52.037 -0.017 0.000 0.813 371 A CB 1.199 20.204 19.000 0.008 0.000 1.197 371 A HN 1.172 nan 8.150 nan 0.000 0.484 372 G N 0.198 109.002 108.800 0.007 0.000 2.551 372 G HA2 0.450 4.411 3.960 0.000 0.000 0.216 372 G HA3 0.450 4.411 3.960 0.000 0.000 0.216 372 G C 0.449 175.450 174.900 0.168 0.000 1.137 372 G CA 1.011 46.133 45.100 0.037 0.000 0.798 372 G HN 1.799 nan 8.290 nan 0.000 0.536 373 A N -0.315 122.608 122.820 0.171 0.000 2.500 373 A HA 0.687 5.008 4.320 0.000 0.000 0.291 373 A C -1.367 176.285 177.584 0.114 0.000 1.048 373 A CA -0.442 51.700 52.037 0.175 0.000 0.791 373 A CB 0.738 19.874 19.000 0.228 0.000 1.309 373 A HN 0.157 nan 8.150 nan 0.000 0.397 374 L N 1.345 122.565 121.223 -0.005 0.000 2.465 374 L HA 0.604 4.944 4.340 0.000 0.000 0.257 374 L C -1.082 175.631 176.870 -0.261 0.000 0.988 374 L CA -0.772 54.007 54.840 -0.102 0.000 0.827 374 L CB 2.075 44.233 42.059 0.166 0.000 1.397 374 L HN 0.693 nan 8.230 nan 0.000 0.410 375 F N 1.147 120.996 119.950 -0.168 0.000 2.495 375 F HA 0.153 4.680 4.527 0.000 0.000 0.365 375 F C 0.627 176.081 175.800 -0.577 0.000 1.090 375 F CA -0.156 57.673 58.000 -0.284 0.000 1.235 375 F CB 0.703 39.578 39.000 -0.209 0.000 1.119 375 F HN -0.033 nan 8.300 nan 0.000 0.562 376 V N 4.122 123.690 119.914 -0.576 0.000 2.617 376 V HA -0.016 4.104 4.120 0.000 0.000 0.304 376 V C 0.169 175.872 176.094 -0.651 0.000 1.040 376 V CA 0.245 61.852 62.300 -1.155 0.000 1.149 376 V CB 0.224 31.666 31.823 -0.634 0.000 0.914 376 V HN 0.735 nan 8.190 nan 0.000 0.487 377 N N 2.671 120.991 118.700 -0.633 0.000 2.572 377 N HA 0.135 4.875 4.740 0.000 0.000 0.287 377 N C 0.691 176.171 175.510 -0.050 0.000 1.136 377 N CA 0.206 53.136 53.050 -0.200 0.000 0.900 377 N CB 2.181 40.629 38.487 -0.065 0.000 1.484 377 N HN 0.570 nan 8.380 nan 0.000 0.526 378 S N 2.156 117.826 115.700 -0.049 0.000 2.399 378 S HA -0.113 4.358 4.470 0.000 0.000 0.231 378 S C 1.806 176.406 174.600 0.001 0.000 1.022 378 S CA 1.024 59.220 58.200 -0.006 0.000 0.983 378 S CB -0.227 62.962 63.200 -0.018 0.000 0.803 378 S HN 0.564 nan 8.310 nan 0.000 0.480 379 A N 1.807 124.628 122.820 0.002 0.000 2.178 379 A HA 0.047 4.367 4.320 0.000 0.000 0.218 379 A C 2.208 179.784 177.584 -0.014 0.000 1.157 379 A CA 0.813 52.863 52.037 0.021 0.000 0.689 379 A CB -0.406 18.621 19.000 0.046 0.000 0.787 379 A HN 0.577 nan 8.150 nan 0.000 0.465 380 R N -0.865 119.569 120.500 -0.110 0.000 2.362 380 R HA 0.110 4.451 4.340 0.000 0.000 0.227 380 R C 0.860 176.775 176.300 -0.642 0.000 0.905 380 R CA 0.207 55.976 56.100 -0.551 0.000 1.067 380 R CB 0.106 30.188 30.300 -0.365 0.000 1.078 380 R HN 0.601 nan 8.270 nan 0.000 0.516 381 E N 0.746 120.813 120.200 -0.222 0.000 2.418 381 E HA -0.093 4.258 4.350 0.000 0.000 0.197 381 E C 1.567 178.068 176.600 -0.164 0.000 1.026 381 E CA 1.133 57.440 56.400 -0.154 0.000 0.862 381 E CB 0.249 29.947 29.700 -0.005 0.000 0.799 381 E HN 0.238 nan 8.360 nan 0.000 0.518 382 S N -0.002 115.617 115.700 -0.135 0.000 2.489 382 S HA -0.093 4.378 4.470 0.000 0.000 0.228 382 S C 1.505 176.162 174.600 0.095 0.000 0.995 382 S CA 0.410 58.620 58.200 0.017 0.000 0.934 382 S CB -0.278 62.997 63.200 0.124 0.000 0.771 382 S HN 0.453 nan 8.310 nan 0.000 0.522 383 F N -0.418 119.508 119.950 -0.041 0.000 2.834 383 F HA 0.589 5.117 4.527 0.000 0.000 0.332 383 F C 0.007 175.739 175.800 -0.115 0.000 1.056 383 F CA -1.043 56.920 58.000 -0.061 0.000 1.178 383 F CB 0.253 39.227 39.000 -0.044 0.000 1.037 383 F HN -0.035 nan 8.300 nan 0.000 0.580 384 L N 1.258 122.170 121.223 -0.518 0.000 2.333 384 L HA 0.622 4.963 4.340 0.000 0.000 0.269 384 L C -0.311 176.239 176.870 -0.533 0.000 1.010 384 L CA -1.064 53.464 54.840 -0.520 0.000 0.818 384 L CB 2.031 43.607 42.059 -0.805 0.000 1.306 384 L HN -0.070 nan 8.230 nan 0.000 0.430 385 S N 0.877 116.299 115.700 -0.463 0.000 2.525 385 S HA 0.669 5.139 4.470 0.000 0.000 0.290 385 S C -0.751 173.514 174.600 -0.558 0.000 1.152 385 S CA -0.476 57.485 58.200 -0.398 0.000 1.072 385 S CB 1.053 64.133 63.200 -0.200 0.000 1.027 385 S HN 0.192 nan 8.310 nan 0.000 0.500 386 F N 1.731 121.635 119.950 -0.076 0.000 2.425 386 F HA 0.459 4.986 4.527 0.000 0.000 0.331 386 F C 1.246 177.022 175.800 -0.041 0.000 1.085 386 F CA -0.726 57.238 58.000 -0.061 0.000 1.028 386 F CB 1.211 40.172 39.000 -0.066 0.000 1.177 386 F HN 0.612 nan 8.300 nan 0.000 0.487 387 S N 2.101 117.900 115.700 0.165 0.000 2.617 387 S HA 0.431 4.902 4.470 0.000 0.000 0.259 387 S C 0.101 174.769 174.600 0.114 0.000 1.301 387 S CA -1.001 57.264 58.200 0.108 0.000 0.984 387 S CB 0.369 63.638 63.200 0.114 0.000 0.954 387 S HN 0.599 nan 8.310 nan 0.000 0.572 388 R N 1.323 121.878 120.500 0.091 0.000 2.566 388 R HA 0.125 4.466 4.340 0.000 0.000 0.273 388 R C -2.361 173.988 176.300 0.081 0.000 0.981 388 R CA -0.633 55.517 56.100 0.083 0.000 1.091 388 R CB -0.817 29.548 30.300 0.107 0.000 0.924 388 R HN 0.492 nan 8.270 nan 0.000 0.411 389 P HA -0.085 nan 4.420 nan 0.000 0.269 389 P C -0.664 176.638 177.300 0.004 0.000 1.209 389 P CA 0.307 63.367 63.100 -0.066 0.000 0.776 389 P CB 0.219 31.865 31.700 -0.090 0.000 0.876 390 Y N 0.342 120.631 120.300 -0.019 0.000 2.445 390 Y HA 0.553 5.103 4.550 0.000 0.000 0.247 390 Y C -0.252 175.639 175.900 -0.015 0.000 1.129 390 Y CA -0.496 57.597 58.100 -0.011 0.000 1.251 390 Y CB 0.034 38.489 38.460 -0.008 0.000 1.176 390 Y HN -0.087 nan 8.280 nan 0.000 0.522 391 V N 2.627 122.368 119.914 -0.288 0.000 2.638 391 V HA 0.491 4.612 4.120 0.000 0.000 0.306 391 V C -0.916 175.105 176.094 -0.121 0.000 1.052 391 V CA -1.080 61.140 62.300 -0.133 0.000 0.885 391 V CB 2.077 33.811 31.823 -0.148 0.000 0.999 391 V HN 0.297 nan 8.190 nan 0.000 0.424 392 R N 3.502 123.986 120.500 -0.027 0.000 2.476 392 R HA 0.667 5.008 4.340 0.000 0.000 0.305 392 R C -1.209 175.109 176.300 0.031 0.000 0.965 392 R CA -0.431 55.664 56.100 -0.010 0.000 0.867 392 R CB 1.372 31.668 30.300 -0.007 0.000 1.176 392 R HN 0.825 nan 8.270 nan 0.000 0.447 393 N N 1.939 120.668 118.700 0.049 0.000 2.406 393 N HA 0.311 5.052 4.740 0.000 0.000 0.283 393 N C -1.005 174.545 175.510 0.067 0.000 1.074 393 N CA -0.318 52.778 53.050 0.078 0.000 0.916 393 N CB 2.006 40.574 38.487 0.136 0.000 1.639 393 N HN 0.692 nan 8.380 nan 0.000 0.485 394 G N 2.115 110.949 108.800 0.056 0.000 2.491 394 G HA2 0.290 4.250 3.960 0.000 0.000 0.238 394 G HA3 0.290 4.250 3.960 0.000 0.000 0.238 394 G C 0.001 174.933 174.900 0.053 0.000 1.277 394 G CA -0.139 44.987 45.100 0.043 0.000 0.851 394 G HN 0.540 nan 8.290 nan 0.000 0.573 395 M N 0.439 120.059 119.600 0.033 0.000 2.359 395 M HA 0.517 4.997 4.480 0.000 0.000 0.322 395 M C 0.268 176.591 176.300 0.038 0.000 1.166 395 M CA -0.643 54.677 55.300 0.033 0.000 1.067 395 M CB 1.897 34.492 32.600 -0.007 0.000 1.523 395 M HN 0.457 nan 8.290 nan 0.000 0.467 396 V N 0.028 119.966 119.914 0.040 0.000 3.130 396 V HA 0.745 4.865 4.120 0.000 0.000 0.310 396 V C -0.835 175.267 176.094 0.012 0.000 1.158 396 V CA -1.143 61.176 62.300 0.031 0.000 1.029 396 V CB 1.909 33.761 31.823 0.049 0.000 1.057 396 V HN 0.869 nan 8.190 nan 0.000 0.436 397 I N 0.276 120.840 120.570 -0.010 0.000 2.437 397 I HA 0.876 5.046 4.170 0.000 0.000 0.298 397 I C -0.590 175.521 176.117 -0.009 0.000 0.984 397 I CA -0.895 60.389 61.300 -0.026 0.000 1.214 397 I CB 1.766 39.725 38.000 -0.067 0.000 1.365 397 I HN 0.417 nan 8.210 nan 0.000 0.469 398 V N 4.053 123.959 119.914 -0.014 0.000 2.495 398 V HA 0.637 4.757 4.120 0.000 0.000 0.298 398 V C 0.333 176.400 176.094 -0.046 0.000 1.031 398 V CA -0.113 62.177 62.300 -0.016 0.000 0.871 398 V CB 1.834 33.654 31.823 -0.005 0.000 0.988 398 V HN 1.052 nan 8.190 nan 0.000 0.432 399 T N 2.225 116.753 114.554 -0.043 0.000 2.864 399 T HA 0.666 5.016 4.350 0.000 0.000 0.289 399 T C -0.183 174.486 174.700 -0.052 0.000 1.082 399 T CA -1.009 61.061 62.100 -0.051 0.000 1.009 399 T CB 1.630 70.475 68.868 -0.038 0.000 1.234 399 T HN 0.481 nan 8.240 nan 0.000 0.526 400 R N 0.321 120.792 120.500 -0.049 0.000 2.707 400 R HA 0.261 4.601 4.340 0.000 0.000 0.270 400 R C 0.310 176.600 176.300 -0.015 0.000 1.083 400 R CA -0.428 55.653 56.100 -0.033 0.000 1.182 400 R CB 0.232 30.517 30.300 -0.026 0.000 1.084 400 R HN 0.634 nan 8.270 nan 0.000 0.528 401 Q N 2.001 121.800 119.800 -0.001 0.000 3.150 401 Q HA 0.056 4.396 4.340 0.000 0.000 0.297 401 Q C -1.081 174.919 176.000 0.000 0.000 1.382 401 Q CA -0.172 55.633 55.803 0.003 0.000 1.059 401 Q CB 0.090 28.837 28.738 0.015 0.000 1.559 401 Q HN 0.449 nan 8.270 nan 0.000 0.548 402 D N -1.868 118.528 120.400 -0.007 0.000 2.552 402 D HA 0.304 4.944 4.640 0.000 0.000 0.239 402 D C -2.351 173.942 176.300 -0.011 0.000 1.139 402 D CA -2.095 51.901 54.000 -0.006 0.000 0.914 402 D CB 1.108 41.905 40.800 -0.004 0.000 1.461 402 D HN -0.198 nan 8.370 nan 0.000 0.462 403 P HA 0.050 nan 4.420 nan 0.000 0.221 403 P C 0.143 177.433 177.300 -0.017 0.000 1.150 403 P CA 0.671 63.762 63.100 -0.014 0.000 0.800 403 P CB 0.212 31.906 31.700 -0.010 0.000 0.787 404 D N -0.624 119.767 120.400 -0.014 0.000 2.340 404 D HA 0.115 4.755 4.640 0.000 0.000 0.220 404 D C 0.769 177.060 176.300 -0.016 0.000 1.039 404 D CA 0.159 54.151 54.000 -0.013 0.000 0.866 404 D CB -0.112 40.683 40.800 -0.008 0.000 0.913 404 D HN 0.097 nan 8.370 nan 0.000 0.523 405 A N 1.990 124.797 122.820 -0.021 0.000 2.483 405 A HA 0.286 4.606 4.320 0.000 0.000 0.238 405 A C -2.114 175.453 177.584 -0.029 0.000 1.070 405 A CA -0.838 51.184 52.037 -0.025 0.000 0.770 405 A CB -0.129 18.855 19.000 -0.027 0.000 1.008 405 A HN -0.091 nan 8.150 nan 0.000 0.497 406 P HA 0.019 nan 4.420 nan 0.000 0.262 406 P C 0.902 178.176 177.300 -0.043 0.000 1.182 406 P CA -0.052 63.040 63.100 -0.013 0.000 0.761 406 P CB 0.697 32.393 31.700 -0.007 0.000 0.795 407 V N 1.929 121.783 119.914 -0.100 0.000 2.719 407 V HA -0.060 4.060 4.120 0.000 0.000 0.252 407 V C 0.441 176.492 176.094 -0.073 0.000 1.065 407 V CA 2.339 64.559 62.300 -0.134 0.000 1.086 407 V CB -0.622 31.044 31.823 -0.262 0.000 0.700 407 V HN 0.861 nan 8.190 nan 0.000 0.467 408 D N -3.222 117.171 120.400 -0.012 0.000 2.792 408 D HA 0.368 5.009 4.640 0.000 0.000 0.335 408 D C 0.432 176.763 176.300 0.053 0.000 1.353 408 D CA 0.095 54.117 54.000 0.037 0.000 0.839 408 D CB 0.776 41.615 40.800 0.065 0.000 1.396 408 D HN -0.030 nan 8.370 nan 0.000 0.479 409 A N -0.649 122.173 122.820 0.003 0.000 2.121 409 A HA -0.040 4.280 4.320 0.000 0.000 0.218 409 A C 1.107 178.639 177.584 -0.087 0.000 1.154 409 A CA 1.306 53.257 52.037 -0.143 0.000 0.679 409 A CB -0.609 18.285 19.000 -0.176 0.000 0.795 409 A HN 0.490 nan 8.150 nan 0.000 0.458 410 D N -0.990 119.463 120.400 0.088 0.000 2.340 410 D HA 0.035 4.676 4.640 0.000 0.000 0.220 410 D C -0.223 175.968 176.300 -0.182 0.000 1.039 410 D CA 0.614 54.636 54.000 0.037 0.000 0.866 410 D CB -0.089 40.727 40.800 0.027 0.000 0.913 410 D HN 0.600 nan 8.370 nan 0.000 0.523 411 H N -0.293 118.768 119.070 -0.014 0.000 2.505 411 H HA 0.319 4.875 4.556 0.001 0.000 0.260 411 H C 1.034 176.338 175.328 -0.040 0.000 1.232 411 H CA -0.060 55.978 56.048 -0.017 0.000 0.991 411 H CB -0.001 29.753 29.762 -0.015 0.000 1.729 411 H HN -0.061 nan 8.280 nan 0.000 0.561 412 L N -0.357 120.858 121.223 -0.013 0.000 2.640 412 L HA 0.153 4.493 4.340 0.000 0.000 0.230 412 L C -0.038 176.824 176.870 -0.014 0.000 1.123 412 L CA -0.131 54.683 54.840 -0.043 0.000 0.900 412 L CB 0.286 42.255 42.059 -0.150 0.000 1.146 412 L HN 0.214 nan 8.230 nan 0.000 0.484 413 D N 1.487 121.887 120.400 -0.001 0.000 2.472 413 D HA 0.193 4.833 4.640 0.000 0.000 0.248 413 D C 1.348 177.652 176.300 0.005 0.000 1.174 413 D CA 1.297 55.301 54.000 0.005 0.000 0.883 413 D CB 0.882 41.681 40.800 -0.002 0.000 1.149 413 D HN 0.292 nan 8.370 nan 0.000 0.488 414 G N 2.387 111.190 108.800 0.005 0.000 2.175 414 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 414 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 414 G C 0.438 175.337 174.900 -0.002 0.000 0.979 414 G CA 0.122 45.223 45.100 0.003 0.000 0.663 414 G HN 0.401 nan 8.290 nan 0.000 0.533 415 R N 0.558 121.055 120.500 -0.006 0.000 2.500 415 R HA 0.586 4.927 4.340 0.000 0.000 0.277 415 R C 0.619 176.907 176.300 -0.020 0.000 1.026 415 R CA 0.053 56.145 56.100 -0.013 0.000 1.058 415 R CB 0.367 30.656 30.300 -0.019 0.000 1.078 415 R HN 0.462 nan 8.270 nan 0.000 0.509 416 T N -1.726 112.814 114.554 -0.023 0.000 2.733 416 T HA 0.430 4.781 4.350 0.000 0.000 0.294 416 T C 0.133 174.811 174.700 -0.036 0.000 0.956 416 T CA -0.734 61.351 62.100 -0.025 0.000 0.987 416 T CB 0.657 69.511 68.868 -0.022 0.000 0.920 416 T HN 0.136 nan 8.240 nan 0.000 0.470 417 V N 3.189 123.080 119.914 -0.038 0.000 2.370 417 V HA 0.671 4.792 4.120 0.000 0.000 0.283 417 V C 0.644 176.715 176.094 -0.038 0.000 1.023 417 V CA -1.068 61.203 62.300 -0.048 0.000 0.857 417 V CB 0.856 32.643 31.823 -0.060 0.000 0.985 417 V HN 1.200 nan 8.190 nan 0.000 0.443 418 A N 6.339 129.134 122.820 -0.041 0.000 2.331 418 A HA 0.864 5.184 4.320 0.000 0.000 0.283 418 A C -0.766 176.800 177.584 -0.029 0.000 1.142 418 A CA -0.202 51.815 52.037 -0.035 0.000 0.812 418 A CB 0.342 19.316 19.000 -0.043 0.000 1.074 418 A HN 0.726 nan 8.150 nan 0.000 0.497 419 L N 1.809 123.020 121.223 -0.021 0.000 2.350 419 L HA 0.449 4.789 4.340 0.000 0.000 0.260 419 L C -0.136 176.731 176.870 -0.006 0.000 1.015 419 L CA -0.753 54.077 54.840 -0.015 0.000 0.821 419 L CB 1.888 43.934 42.059 -0.022 0.000 1.370 419 L HN 0.428 nan 8.230 nan 0.000 0.416 420 V N 1.390 121.308 119.914 0.006 0.000 2.599 420 V HA 0.070 4.190 4.120 0.000 0.000 0.300 420 V C 0.842 176.940 176.094 0.007 0.000 1.034 420 V CA -0.159 62.151 62.300 0.017 0.000 1.115 420 V CB 0.394 32.244 31.823 0.045 0.000 0.934 420 V HN 0.648 nan 8.190 nan 0.000 0.485 421 R N 5.069 125.574 120.500 0.008 0.000 2.537 421 R HA -0.040 4.300 4.340 0.000 0.000 0.281 421 R C 0.936 177.242 176.300 0.011 0.000 0.988 421 R CA 0.651 56.756 56.100 0.007 0.000 1.077 421 R CB -0.144 30.161 30.300 0.008 0.000 0.932 421 R HN 0.929 nan 8.270 nan 0.000 0.409 422 N N 0.378 119.084 118.700 0.010 0.000 2.878 422 N HA -0.224 4.517 4.740 0.000 0.000 0.247 422 N C -0.514 175.002 175.510 0.010 0.000 1.021 422 N CA 1.392 54.453 53.050 0.018 0.000 0.873 422 N CB -1.293 37.215 38.487 0.035 0.000 1.128 422 N HN 0.604 nan 8.380 nan 0.000 0.571 423 S N -0.072 115.623 115.700 -0.008 0.000 2.552 423 S HA 0.368 4.839 4.470 0.000 0.000 0.289 423 S C 1.662 176.227 174.600 -0.058 0.000 1.304 423 S CA 0.441 58.617 58.200 -0.040 0.000 1.063 423 S CB 1.104 64.266 63.200 -0.062 0.000 0.848 423 S HN 0.385 nan 8.310 nan 0.000 0.499 424 A N 4.850 127.616 122.820 -0.090 0.000 2.024 424 A HA 0.068 4.388 4.320 0.000 0.000 0.220 424 A C 2.344 179.863 177.584 -0.109 0.000 1.164 424 A CA 1.802 53.780 52.037 -0.098 0.000 0.643 424 A CB -1.243 17.680 19.000 -0.129 0.000 0.806 424 A HN 1.305 nan 8.150 nan 0.000 0.451 425 A N -0.118 122.617 122.820 -0.141 0.000 2.067 425 A HA 0.005 4.325 4.320 0.000 0.000 0.219 425 A C 1.984 179.539 177.584 -0.049 0.000 1.158 425 A CA 1.154 53.129 52.037 -0.103 0.000 0.661 425 A CB -0.552 18.373 19.000 -0.125 0.000 0.801 425 A HN 0.526 nan 8.150 nan 0.000 0.452 426 I N 0.618 121.163 120.570 -0.041 0.000 2.091 426 I HA -0.200 3.970 4.170 0.000 0.000 0.239 426 I C -0.262 175.852 176.117 -0.006 0.000 1.061 426 I CA 1.858 63.148 61.300 -0.017 0.000 1.317 426 I CB -1.222 36.770 38.000 -0.013 0.000 1.031 426 I HN 0.249 nan 8.210 nan 0.000 0.401 427 P HA -0.135 nan 4.420 nan 0.000 0.218 427 P C 1.956 179.250 177.300 -0.011 0.000 1.149 427 P CA 1.577 64.672 63.100 -0.009 0.000 0.817 427 P CB -0.087 31.606 31.700 -0.013 0.000 0.785 428 L N -1.164 120.049 121.223 -0.018 0.000 2.083 428 L HA -0.116 4.224 4.340 0.000 0.000 0.209 428 L C 2.770 179.645 176.870 0.009 0.000 1.083 428 L CA 0.999 55.827 54.840 -0.019 0.000 0.752 428 L CB -1.011 41.030 42.059 -0.030 0.000 0.899 428 L HN -0.057 nan 8.230 nan 0.000 0.433 429 L N -0.639 120.613 121.223 0.048 0.000 2.109 429 L HA -0.206 4.134 4.340 0.000 0.000 0.207 429 L C 2.661 179.605 176.870 0.123 0.000 1.086 429 L CA 1.349 56.276 54.840 0.144 0.000 0.760 429 L CB -0.126 42.003 42.059 0.117 0.000 0.910 429 L HN 0.250 nan 8.230 nan 0.000 0.437 430 Q N -0.706 119.127 119.800 0.055 0.000 2.119 430 Q HA -0.245 4.096 4.340 0.000 0.000 0.201 430 Q C 2.256 178.264 176.000 0.014 0.000 0.972 430 Q CA 1.703 57.529 55.803 0.038 0.000 0.847 430 Q CB -0.117 28.631 28.738 0.018 0.000 0.903 430 Q HN 0.463 nan 8.270 nan 0.000 0.433 431 R N 0.392 120.884 120.500 -0.013 0.000 2.093 431 R HA -0.100 4.240 4.340 0.000 0.000 0.224 431 R C 2.143 178.384 176.300 -0.097 0.000 1.101 431 R CA 1.129 57.202 56.100 -0.045 0.000 0.979 431 R CB 0.079 30.351 30.300 -0.047 0.000 0.877 431 R HN -0.054 nan 8.270 nan 0.000 0.441 432 R N -0.460 119.946 120.500 -0.157 0.000 2.119 432 R HA -0.045 4.295 4.340 0.000 0.000 0.222 432 R C -0.171 175.810 176.300 -0.533 0.000 1.088 432 R CA 1.288 57.147 56.100 -0.403 0.000 0.984 432 R CB 0.128 30.075 30.300 -0.589 0.000 0.884 432 R HN 0.259 nan 8.270 nan 0.000 0.447 433 Y N 0.176 120.462 120.300 -0.022 0.000 2.562 433 Y HA 0.361 4.911 4.550 0.001 0.000 0.363 433 Y C -1.845 174.042 175.900 -0.021 0.000 0.991 433 Y CA -2.647 55.439 58.100 -0.022 0.000 1.121 433 Y CB 1.553 40.000 38.460 -0.020 0.000 1.159 433 Y HN 0.114 nan 8.280 nan 0.000 0.651 434 P HA -0.155 nan 4.420 nan 0.000 0.225 434 P C 0.818 178.144 177.300 0.044 0.000 1.148 434 P CA 1.344 64.468 63.100 0.040 0.000 0.779 434 P CB 0.559 32.263 31.700 0.007 0.000 0.780 435 Q N -0.735 119.099 119.800 0.056 0.000 2.403 435 Q HA 0.226 4.567 4.340 0.000 0.000 0.203 435 Q C 0.956 176.977 176.000 0.035 0.000 0.932 435 Q CA -0.049 55.776 55.803 0.037 0.000 0.945 435 Q CB -0.180 28.576 28.738 0.030 0.000 1.045 435 Q HN 0.187 nan 8.270 nan 0.000 0.511 436 A N 1.470 124.322 122.820 0.053 0.000 2.401 436 A HA 0.253 4.573 4.320 0.000 0.000 0.259 436 A C -0.092 177.499 177.584 0.013 0.000 1.103 436 A CA -0.217 51.833 52.037 0.022 0.000 0.789 436 A CB 0.376 19.384 19.000 0.013 0.000 1.035 436 A HN 0.007 nan 8.150 nan 0.000 0.491 437 K N 2.018 122.418 120.400 -0.001 0.000 2.267 437 K HA 0.392 4.713 4.320 0.000 0.000 0.282 437 K C -1.020 175.575 176.600 -0.007 0.000 1.078 437 K CA -0.320 55.966 56.287 -0.002 0.000 0.903 437 K CB 1.343 33.841 32.500 -0.005 0.000 1.111 437 K HN 0.433 nan 8.250 nan 0.000 0.475 438 V N 4.640 124.552 119.914 -0.003 0.000 2.432 438 V HA 0.169 4.289 4.120 0.000 0.000 0.275 438 V C 0.170 176.259 176.094 -0.009 0.000 1.043 438 V CA -0.673 61.623 62.300 -0.007 0.000 0.925 438 V CB 1.200 33.022 31.823 -0.001 0.000 0.985 438 V HN 0.530 nan 8.190 nan 0.000 0.466 439 V N 2.353 122.258 119.914 -0.014 0.000 2.815 439 V HA 0.935 5.056 4.120 0.000 0.000 0.314 439 V C -0.006 176.081 176.094 -0.013 0.000 1.064 439 V CA -0.418 61.874 62.300 -0.013 0.000 0.952 439 V CB 1.964 33.778 31.823 -0.015 0.000 1.020 439 V HN 0.881 nan 8.190 nan 0.000 0.439 440 T N 0.378 114.926 114.554 -0.010 0.000 2.950 440 T HA 0.946 5.297 4.350 0.000 0.000 0.288 440 T C -0.163 174.532 174.700 -0.009 0.000 1.035 440 T CA -0.165 61.930 62.100 -0.008 0.000 1.028 440 T CB 1.718 70.584 68.868 -0.004 0.000 1.109 440 T HN 1.957 nan 8.240 nan 0.000 0.514 441 A N 0.646 123.462 122.820 -0.006 0.000 2.527 441 A HA 0.668 4.988 4.320 0.000 0.000 0.293 441 A C 0.409 177.994 177.584 0.001 0.000 1.117 441 A CA -0.741 51.292 52.037 -0.006 0.000 0.723 441 A CB 1.184 20.175 19.000 -0.015 0.000 1.313 441 A HN 0.760 nan 8.150 nan 0.000 0.411 442 D N 0.126 120.527 120.400 0.003 0.000 2.178 442 D HA 0.017 4.657 4.640 0.000 0.000 0.202 442 D C 0.190 176.500 176.300 0.017 0.000 0.974 442 D CA 2.164 56.169 54.000 0.009 0.000 0.841 442 D CB -0.027 40.778 40.800 0.008 0.000 0.953 442 D HN 0.707 nan 8.370 nan 0.000 0.478 443 N N -2.975 115.737 118.700 0.020 0.000 3.116 443 N HA 0.197 4.937 4.740 0.000 0.000 0.244 443 N C -2.746 172.788 175.510 0.041 0.000 1.485 443 N CA -1.060 52.015 53.050 0.041 0.000 0.884 443 N CB 0.932 39.449 38.487 0.050 0.000 1.415 443 N HN -0.398 nan 8.380 nan 0.000 0.524 444 P HA 0.002 nan 4.420 nan 0.000 0.219 444 P C 0.742 177.948 177.300 -0.156 0.000 1.150 444 P CA 1.243 64.372 63.100 0.048 0.000 0.814 444 P CB 0.163 32.022 31.700 0.264 0.000 0.787 445 S N -0.167 115.450 115.700 -0.138 0.000 2.348 445 S HA -0.217 4.253 4.470 0.000 0.000 0.221 445 S C 1.969 176.510 174.600 -0.098 0.000 1.033 445 S CA 1.376 59.470 58.200 -0.176 0.000 1.010 445 S CB -0.878 62.273 63.200 -0.081 0.000 0.891 445 S HN 0.329 nan 8.310 nan 0.000 0.442 446 E N 1.105 121.274 120.200 -0.051 0.000 2.085 446 E HA -0.182 4.168 4.350 0.000 0.000 0.194 446 E C 2.134 178.702 176.600 -0.054 0.000 0.994 446 E CA 1.056 57.434 56.400 -0.035 0.000 0.801 446 E CB -0.253 29.436 29.700 -0.017 0.000 0.743 446 E HN 0.468 nan 8.360 nan 0.000 0.453 447 A N 0.971 123.754 122.820 -0.062 0.000 1.877 447 A HA -0.205 4.115 4.320 0.000 0.000 0.216 447 A C 2.185 179.696 177.584 -0.122 0.000 1.186 447 A CA 1.755 53.751 52.037 -0.069 0.000 0.620 447 A CB -0.421 18.555 19.000 -0.041 0.000 0.822 447 A HN 0.276 nan 8.150 nan 0.000 0.443 448 M N -0.499 118.993 119.600 -0.180 0.000 2.086 448 M HA -0.067 4.413 4.480 0.000 0.000 0.261 448 M C 2.200 178.275 176.300 -0.375 0.000 1.067 448 M CA 1.322 56.430 55.300 -0.319 0.000 1.116 448 M CB -1.445 30.938 32.600 -0.361 0.000 1.348 448 M HN 0.384 nan 8.290 nan 0.000 0.407 449 L N -0.678 120.438 121.223 -0.178 0.000 2.131 449 L HA -0.202 4.138 4.340 0.000 0.000 0.210 449 L C 2.571 179.391 176.870 -0.083 0.000 1.092 449 L CA 0.926 55.722 54.840 -0.073 0.000 0.759 449 L CB -0.553 41.524 42.059 0.030 0.000 0.903 449 L HN 0.294 nan 8.230 nan 0.000 0.435 450 M N -1.143 118.404 119.600 -0.087 0.000 2.159 450 M HA -0.195 4.285 4.480 0.000 0.000 0.263 450 M C 2.228 178.476 176.300 -0.086 0.000 1.063 450 M CA 1.423 56.682 55.300 -0.068 0.000 1.110 450 M CB -0.288 32.277 32.600 -0.057 0.000 1.374 450 M HN 0.083 nan 8.290 nan 0.000 0.411 451 V N 0.017 119.851 119.914 -0.133 0.000 2.323 451 V HA -0.204 3.917 4.120 0.000 0.000 0.244 451 V C 2.593 178.607 176.094 -0.134 0.000 1.041 451 V CA 1.910 64.129 62.300 -0.136 0.000 1.025 451 V CB -1.280 30.439 31.823 -0.173 0.000 0.656 451 V HN 0.511 nan 8.190 nan 0.000 0.451 452 A N 0.770 123.471 122.820 -0.198 0.000 1.940 452 A HA -0.223 4.097 4.320 0.000 0.000 0.219 452 A C 1.886 179.456 177.584 -0.023 0.000 1.176 452 A CA 2.195 54.163 52.037 -0.115 0.000 0.631 452 A CB -0.560 18.376 19.000 -0.106 0.000 0.814 452 A HN 0.628 nan 8.150 nan 0.000 0.446 453 N N -1.412 117.274 118.700 -0.024 0.000 2.280 453 N HA 0.212 4.953 4.740 0.000 0.000 0.192 453 N C 1.019 176.522 175.510 -0.012 0.000 1.109 453 N CA 1.025 54.074 53.050 -0.002 0.000 0.855 453 N CB 0.584 39.075 38.487 0.008 0.000 0.974 453 N HN 0.687 nan 8.380 nan 0.000 0.482 454 G N 0.905 109.689 108.800 -0.026 0.000 2.134 454 G HA2 -0.255 3.706 3.960 0.000 0.000 0.209 454 G HA3 -0.255 3.706 3.960 0.000 0.000 0.209 454 G C 0.627 175.513 174.900 -0.023 0.000 0.993 454 G CA -0.022 45.064 45.100 -0.023 0.000 0.669 454 G HN 0.315 nan 8.290 nan 0.000 0.519 455 Q N -0.280 119.503 119.800 -0.028 0.000 2.392 455 Q HA 0.658 4.998 4.340 0.000 0.000 0.203 455 Q C 1.096 177.078 176.000 -0.029 0.000 0.917 455 Q CA 1.257 57.045 55.803 -0.024 0.000 0.939 455 Q CB 0.796 29.521 28.738 -0.022 0.000 1.063 455 Q HN 1.195 nan 8.270 nan 0.000 0.516 456 A N -0.576 122.221 122.820 -0.039 0.000 2.572 456 A HA 0.393 4.713 4.320 0.000 0.000 0.295 456 A C -0.700 176.857 177.584 -0.045 0.000 1.072 456 A CA -0.713 51.299 52.037 -0.041 0.000 0.691 456 A CB 1.155 20.127 19.000 -0.047 0.000 1.291 456 A HN -0.005 nan 8.150 nan 0.000 0.404 457 D N 0.364 120.739 120.400 -0.040 0.000 2.277 457 D HA 0.323 4.963 4.640 0.000 0.000 0.208 457 D C 0.707 176.976 176.300 -0.052 0.000 0.962 457 D CA 1.855 55.831 54.000 -0.041 0.000 0.865 457 D CB 0.449 41.229 40.800 -0.032 0.000 0.939 457 D HN 0.846 nan 8.370 nan 0.000 0.510 458 A N -0.076 122.709 122.820 -0.058 0.000 2.604 458 A HA 0.546 4.867 4.320 0.000 0.000 0.295 458 A C -1.565 175.980 177.584 -0.065 0.000 1.067 458 A CA -0.593 51.406 52.037 -0.064 0.000 0.683 458 A CB 2.047 21.007 19.000 -0.068 0.000 1.281 458 A HN -0.060 nan 8.150 nan 0.000 0.407 459 V N 1.264 121.141 119.914 -0.062 0.000 2.876 459 V HA 0.705 4.825 4.120 0.000 0.000 0.312 459 V C -1.048 175.030 176.094 -0.027 0.000 1.085 459 V CA -0.534 61.736 62.300 -0.049 0.000 0.945 459 V CB 2.061 33.846 31.823 -0.063 0.000 1.017 459 V HN 0.963 nan 8.190 nan 0.000 0.428 460 V N 6.616 126.520 119.914 -0.018 0.000 2.383 460 V HA 0.611 4.732 4.120 0.000 0.000 0.275 460 V C -0.148 175.968 176.094 0.035 0.000 1.036 460 V CA -0.318 61.978 62.300 -0.006 0.000 0.889 460 V CB 1.176 32.982 31.823 -0.028 0.000 0.985 460 V HN 0.917 nan 8.190 nan 0.000 0.459 461 Q N 1.559 121.402 119.800 0.071 0.000 2.501 461 Q HA 0.449 4.789 4.340 0.000 0.000 0.288 461 Q C -0.129 175.956 176.000 0.141 0.000 1.051 461 Q CA -0.642 55.252 55.803 0.152 0.000 0.788 461 Q CB 2.411 31.289 28.738 0.233 0.000 1.469 461 Q HN 0.891 nan 8.270 nan 0.000 0.416 462 T N -1.601 113.085 114.554 0.220 0.000 2.855 462 T HA -0.027 4.323 4.350 0.000 0.000 0.314 462 T C 1.147 175.958 174.700 0.185 0.000 1.077 462 T CA -0.237 61.988 62.100 0.209 0.000 1.095 462 T CB 0.865 69.942 68.868 0.349 0.000 0.987 462 T HN 0.532 nan 8.240 nan 0.000 0.546 463 Q N 0.874 120.759 119.800 0.142 0.000 2.112 463 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 463 Q C 2.015 178.091 176.000 0.127 0.000 0.987 463 Q CA 1.863 57.738 55.803 0.119 0.000 0.858 463 Q CB -0.407 28.387 28.738 0.093 0.000 0.905 463 Q HN 0.909 nan 8.270 nan 0.000 0.420 464 I N 0.525 121.177 120.570 0.137 0.000 2.127 464 I HA -0.305 3.865 4.170 0.000 0.000 0.241 464 I C 2.516 178.646 176.117 0.022 0.000 1.075 464 I CA 1.569 62.914 61.300 0.075 0.000 1.334 464 I CB -0.271 37.768 38.000 0.064 0.000 1.040 464 I HN 0.118 nan 8.210 nan 0.000 0.405 465 S N 0.466 116.200 115.700 0.056 0.000 2.368 465 S HA -0.116 4.354 4.470 0.000 0.000 0.224 465 S C 2.238 176.970 174.600 0.221 0.000 1.029 465 S CA 1.093 59.309 58.200 0.027 0.000 0.988 465 S CB -0.430 62.904 63.200 0.223 0.000 0.838 465 S HN 0.531 nan 8.310 nan 0.000 0.462 466 A N 2.038 125.019 122.820 0.268 0.000 1.873 466 A HA -0.173 4.147 4.320 0.000 0.000 0.218 466 A C 2.335 180.059 177.584 0.234 0.000 1.193 466 A CA 2.274 54.476 52.037 0.274 0.000 0.629 466 A CB -1.205 17.905 19.000 0.184 0.000 0.826 466 A HN 0.503 nan 8.150 nan 0.000 0.447 467 S N -1.538 114.260 115.700 0.164 0.000 2.383 467 S HA -0.217 4.254 4.470 0.000 0.000 0.229 467 S C 1.820 176.499 174.600 0.132 0.000 1.030 467 S CA 1.556 59.833 58.200 0.128 0.000 1.002 467 S CB -0.682 62.574 63.200 0.094 0.000 0.829 467 S HN 0.672 nan 8.310 nan 0.000 0.467 468 Y N 1.293 121.596 120.300 0.005 0.000 2.114 468 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 468 Y C 2.109 178.031 175.900 0.036 0.000 1.143 468 Y CA 1.485 59.551 58.100 -0.057 0.000 1.135 468 Y CB -0.543 37.772 38.460 -0.243 0.000 0.980 468 Y HN 0.170 nan 8.280 nan 0.000 0.499 469 Y N -1.028 119.474 120.300 0.337 0.000 2.220 469 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 469 Y C 2.574 178.702 175.900 0.379 0.000 1.129 469 Y CA 1.398 59.753 58.100 0.425 0.000 1.161 469 Y CB -1.070 37.711 38.460 0.534 0.000 0.997 469 Y HN -0.028 nan 8.280 nan 0.000 0.522 470 V N 0.614 120.798 119.914 0.450 0.000 2.237 470 V HA -0.322 3.798 4.120 0.000 0.000 0.245 470 V C 2.002 178.200 176.094 0.174 0.000 1.046 470 V CA 2.196 64.705 62.300 0.348 0.000 1.007 470 V CB -0.687 31.270 31.823 0.223 0.000 0.638 470 V HN 0.406 nan 8.190 nan 0.000 0.445 471 N N 0.013 118.743 118.700 0.050 0.000 2.120 471 N HA -0.178 4.562 4.740 0.000 0.000 0.188 471 N C 1.955 177.362 175.510 -0.171 0.000 1.024 471 N CA 1.564 54.582 53.050 -0.054 0.000 0.852 471 N CB -0.446 37.997 38.487 -0.073 0.000 1.003 471 N HN 0.449 nan 8.380 nan 0.000 0.424 472 R N -0.976 119.326 120.500 -0.330 0.000 2.119 472 R HA 0.001 4.341 4.340 0.000 0.000 0.222 472 R C 0.849 176.731 176.300 -0.696 0.000 1.088 472 R CA 1.048 56.771 56.100 -0.627 0.000 0.984 472 R CB 0.109 29.767 30.300 -1.070 0.000 0.884 472 R HN 0.243 nan 8.270 nan 0.000 0.447 473 Y N -2.740 117.429 120.300 -0.218 0.000 2.452 473 Y HA 0.252 4.802 4.550 -0.000 0.000 0.262 473 Y C 0.155 175.668 175.900 -0.645 0.000 1.089 473 Y CA -0.254 57.542 58.100 -0.505 0.000 1.262 473 Y CB 0.879 38.847 38.460 -0.820 0.000 1.236 473 Y HN -0.081 nan 8.280 nan 0.000 0.512 474 F N -0.397 119.641 119.950 0.146 0.000 2.815 474 F HA 0.562 5.090 4.527 0.001 0.000 0.335 474 F C 0.713 176.544 175.800 0.053 0.000 1.179 474 F CA -1.241 56.819 58.000 0.100 0.000 1.204 474 F CB -0.126 38.938 39.000 0.107 0.000 1.050 474 F HN -0.159 nan 8.300 nan 0.000 0.510 475 A N 0.174 123.070 122.820 0.126 0.000 2.511 475 A HA 0.461 4.781 4.320 0.000 0.000 0.242 475 A C 1.587 179.217 177.584 0.076 0.000 1.069 475 A CA 0.967 53.051 52.037 0.078 0.000 0.763 475 A CB -0.393 18.614 19.000 0.013 0.000 1.001 475 A HN 1.154 nan 8.150 nan 0.000 0.498 476 G N 1.326 110.166 108.800 0.066 0.000 2.304 476 G HA2 -0.316 3.645 3.960 0.000 0.000 0.252 476 G HA3 -0.316 3.645 3.960 0.000 0.000 0.252 476 G C 1.131 176.075 174.900 0.073 0.000 1.014 476 G CA 1.213 46.347 45.100 0.057 0.000 0.619 476 G HN 1.000 nan 8.290 nan 0.000 0.525 477 K N -0.170 120.300 120.400 0.116 0.000 2.329 477 K HA 0.542 4.862 4.320 0.000 0.000 0.198 477 K C 0.938 177.586 176.600 0.080 0.000 1.085 477 K CA 0.530 56.886 56.287 0.116 0.000 0.961 477 K CB 0.086 32.700 32.500 0.190 0.000 0.971 477 K HN 0.446 nan 8.250 nan 0.000 0.502 478 L N 1.333 122.616 121.223 0.100 0.000 2.301 478 L HA 0.606 4.946 4.340 0.000 0.000 0.264 478 L C -0.654 176.245 176.870 0.049 0.000 1.016 478 L CA -1.320 53.540 54.840 0.032 0.000 0.821 478 L CB 2.254 44.288 42.059 -0.041 0.000 1.346 478 L HN 0.045 nan 8.230 nan 0.000 0.429 479 R N 0.355 120.868 120.500 0.022 0.000 2.739 479 R HA 0.600 4.940 4.340 0.000 0.000 0.271 479 R C -1.448 174.868 176.300 0.026 0.000 1.010 479 R CA -0.919 55.200 56.100 0.033 0.000 0.897 479 R CB 1.482 31.795 30.300 0.021 0.000 1.236 479 R HN 0.392 nan 8.270 nan 0.000 0.466 480 I N 2.419 123.012 120.570 0.037 0.000 2.436 480 I HA 0.108 4.278 4.170 0.000 0.000 0.289 480 I C 1.089 177.216 176.117 0.018 0.000 1.083 480 I CA 0.018 61.339 61.300 0.034 0.000 1.372 480 I CB 1.492 39.521 38.000 0.048 0.000 1.408 480 I HN 0.955 nan 8.210 nan 0.000 0.516 481 A N 5.155 127.979 122.820 0.006 0.000 1.887 481 A HA 0.142 4.462 4.320 0.000 0.000 0.212 481 A C 0.905 178.491 177.584 0.003 0.000 1.198 481 A CA 1.199 53.234 52.037 -0.003 0.000 0.628 481 A CB 0.044 19.034 19.000 -0.016 0.000 0.847 481 A HN 0.747 nan 8.150 nan 0.000 0.449 482 S N -3.291 112.413 115.700 0.007 0.000 2.636 482 S HA 0.617 5.088 4.470 0.000 0.000 0.266 482 S C -0.365 174.249 174.600 0.022 0.000 1.147 482 S CA -0.295 57.916 58.200 0.018 0.000 0.815 482 S CB 0.468 63.682 63.200 0.023 0.000 1.119 482 S HN 1.528 nan 8.310 nan 0.000 0.470 483 A N 0.450 123.291 122.820 0.034 0.000 2.425 483 A HA 0.628 4.948 4.320 0.000 0.000 0.242 483 A C -0.195 177.418 177.584 0.049 0.000 1.077 483 A CA -0.366 51.697 52.037 0.042 0.000 0.781 483 A CB -0.363 18.665 19.000 0.047 0.000 1.020 483 A HN 0.803 nan 8.150 nan 0.000 0.494 484 L N 0.682 121.940 121.223 0.059 0.000 2.325 484 L HA 0.254 4.595 4.340 0.000 0.000 0.279 484 L C 0.181 177.143 176.870 0.153 0.000 1.054 484 L CA -0.421 54.486 54.840 0.111 0.000 0.804 484 L CB 1.327 43.438 42.059 0.088 0.000 1.200 484 L HN 0.773 nan 8.230 nan 0.000 0.436 485 D N 3.800 124.353 120.400 0.256 0.000 2.801 485 D HA 0.311 4.952 4.640 0.000 0.000 0.232 485 D C -0.886 175.447 176.300 0.055 0.000 1.128 485 D CA 0.288 54.359 54.000 0.117 0.000 1.003 485 D CB -0.323 40.514 40.800 0.062 0.000 1.110 485 D HN 0.209 nan 8.370 nan 0.000 0.477 486 L N 1.481 122.739 121.223 0.059 0.000 2.409 486 L HA 0.509 4.849 4.340 0.000 0.000 0.262 486 L C -2.031 174.839 176.870 -0.001 0.000 0.992 486 L CA -2.270 52.583 54.840 0.022 0.000 0.817 486 L CB 1.959 44.045 42.059 0.045 0.000 1.350 486 L HN -0.008 nan 8.230 nan 0.000 0.411 487 P HA 0.094 nan 4.420 nan 0.000 0.265 487 P C -2.493 174.790 177.300 -0.029 0.000 1.187 487 P CA -0.667 62.417 63.100 -0.026 0.000 0.766 487 P CB -0.465 31.212 31.700 -0.039 0.000 0.820 488 P HA 0.061 nan 4.420 nan 0.000 0.265 488 P C -0.312 176.965 177.300 -0.039 0.000 1.187 488 P CA 0.184 63.276 63.100 -0.014 0.000 0.766 488 P CB 0.257 31.956 31.700 -0.001 0.000 0.820 489 A N 3.006 125.800 122.820 -0.044 0.000 2.425 489 A HA 0.208 4.529 4.320 0.000 0.000 0.242 489 A C 0.143 177.743 177.584 0.026 0.000 1.077 489 A CA 0.059 52.059 52.037 -0.061 0.000 0.781 489 A CB -0.067 18.858 19.000 -0.125 0.000 1.020 489 A HN 0.584 nan 8.150 nan 0.000 0.494 490 E N 0.683 120.911 120.200 0.046 0.000 2.234 490 E HA 0.439 4.789 4.350 0.000 0.000 0.266 490 E C -1.125 175.408 176.600 -0.113 0.000 0.877 490 E CA -0.619 55.752 56.400 -0.049 0.000 0.758 490 E CB 1.772 31.406 29.700 -0.110 0.000 1.170 490 E HN 0.515 nan 8.360 nan 0.000 0.415 491 I N 2.210 122.568 120.570 -0.354 0.000 2.359 491 I HA 0.621 4.792 4.170 0.000 0.000 0.294 491 I C 0.093 175.786 176.117 -0.705 0.000 0.987 491 I CA -0.384 60.532 61.300 -0.641 0.000 1.225 491 I CB 0.952 38.338 38.000 -1.023 0.000 1.366 491 I HN 0.544 nan 8.210 nan 0.000 0.466 492 A N 6.620 129.182 122.820 -0.431 0.000 2.569 492 A HA 0.808 5.129 4.320 0.000 0.000 0.290 492 A C -0.660 176.995 177.584 0.118 0.000 1.136 492 A CA -0.698 51.251 52.037 -0.147 0.000 0.710 492 A CB 1.388 20.407 19.000 0.031 0.000 1.303 492 A HN 0.607 nan 8.150 nan 0.000 0.413 493 L N 0.140 121.517 121.223 0.258 0.000 2.466 493 L HA 0.612 4.952 4.340 0.000 0.000 0.257 493 L C 0.604 177.550 176.870 0.126 0.000 1.189 493 L CA -0.087 54.857 54.840 0.174 0.000 0.813 493 L CB 0.969 43.095 42.059 0.111 0.000 1.118 493 L HN 0.893 nan 8.230 nan 0.000 0.471 494 A N 0.332 123.164 122.820 0.019 0.000 2.556 494 A HA 0.823 5.143 4.320 0.000 0.000 0.294 494 A C -0.540 176.957 177.584 -0.145 0.000 1.091 494 A CA -0.312 51.644 52.037 -0.135 0.000 0.704 494 A CB 1.988 20.833 19.000 -0.258 0.000 1.300 494 A HN 0.707 nan 8.150 nan 0.000 0.406 495 T N -1.908 112.526 114.554 -0.201 0.000 2.838 495 T HA 0.766 5.116 4.350 0.000 0.000 0.292 495 T C 0.310 174.912 174.700 -0.163 0.000 1.113 495 T CA 0.058 62.069 62.100 -0.149 0.000 1.008 495 T CB 0.806 69.586 68.868 -0.146 0.000 1.259 495 T HN 1.580 nan 8.240 nan 0.000 0.520 496 T N -0.661 113.836 114.554 -0.095 0.000 2.802 496 T HA 0.289 4.639 4.350 0.000 0.000 0.305 496 T C 1.380 176.024 174.700 -0.093 0.000 1.053 496 T CA -0.654 61.406 62.100 -0.068 0.000 1.058 496 T CB 0.449 69.310 68.868 -0.011 0.000 0.988 496 T HN 0.705 nan 8.240 nan 0.000 0.539 497 R N 1.169 121.624 120.500 -0.075 0.000 2.117 497 R HA -0.084 4.257 4.340 0.000 0.000 0.243 497 R C 2.744 179.014 176.300 -0.050 0.000 1.143 497 R CA 1.455 57.514 56.100 -0.069 0.000 0.968 497 R CB -1.146 29.130 30.300 -0.040 0.000 0.863 497 R HN 0.918 nan 8.270 nan 0.000 0.444 498 G N 0.740 109.522 108.800 -0.030 0.000 2.516 498 G HA2 -0.223 3.738 3.960 0.000 0.000 0.221 498 G HA3 -0.223 3.738 3.960 0.000 0.000 0.221 498 G C 0.803 175.674 174.900 -0.047 0.000 1.107 498 G CA 0.362 45.447 45.100 -0.025 0.000 0.747 498 G HN 0.203 nan 8.290 nan 0.000 0.567 499 Q N 1.082 120.832 119.800 -0.083 0.000 3.150 499 Q HA 0.175 4.516 4.340 0.000 0.000 0.297 499 Q C 1.573 177.465 176.000 -0.180 0.000 1.382 499 Q CA -0.023 55.698 55.803 -0.136 0.000 1.059 499 Q CB -0.044 28.591 28.738 -0.171 0.000 1.559 499 Q HN 0.312 nan 8.270 nan 0.000 0.548 500 T N 0.063 114.539 114.554 -0.130 0.000 2.607 500 T HA -0.222 4.128 4.350 0.000 0.000 0.267 500 T C 1.368 175.964 174.700 -0.174 0.000 1.049 500 T CA 1.790 63.821 62.100 -0.115 0.000 1.162 500 T CB 0.206 69.036 68.868 -0.063 0.000 0.863 500 T HN 0.399 nan 8.240 nan 0.000 0.424 501 E N 0.615 120.671 120.200 -0.240 0.000 2.047 501 E HA 0.003 4.354 4.350 0.000 0.000 0.191 501 E C 2.059 178.361 176.600 -0.496 0.000 0.987 501 E CA 0.483 56.707 56.400 -0.293 0.000 0.799 501 E CB -0.447 29.092 29.700 -0.269 0.000 0.752 501 E HN 0.259 nan 8.360 nan 0.000 0.449 502 L N 0.034 120.742 121.223 -0.858 0.000 2.056 502 L HA -0.094 4.247 4.340 0.000 0.000 0.207 502 L C 2.154 178.776 176.870 -0.413 0.000 1.078 502 L CA 1.698 55.986 54.840 -0.920 0.000 0.749 502 L CB -0.437 40.902 42.059 -1.199 0.000 0.901 502 L HN 0.189 nan 8.230 nan 0.000 0.433 503 M N -1.017 118.404 119.600 -0.299 0.000 2.117 503 M HA -0.161 4.320 4.480 0.000 0.000 0.262 503 M C 2.555 178.797 176.300 -0.098 0.000 1.065 503 M CA 2.032 57.234 55.300 -0.162 0.000 1.114 503 M CB -0.747 31.772 32.600 -0.134 0.000 1.361 503 M HN 0.430 nan 8.290 nan 0.000 0.408 504 S N -0.215 115.424 115.700 -0.101 0.000 2.368 504 S HA -0.114 4.357 4.470 0.000 0.000 0.225 504 S C 1.943 176.561 174.600 0.030 0.000 1.030 504 S CA 1.539 59.718 58.200 -0.034 0.000 0.999 504 S CB -0.529 62.653 63.200 -0.029 0.000 0.844 504 S HN 0.577 nan 8.310 nan 0.000 0.459 505 I N 1.309 121.878 120.570 -0.003 0.000 2.163 505 I HA -0.201 3.970 4.170 0.000 0.000 0.243 505 I C 2.228 178.433 176.117 0.146 0.000 1.085 505 I CA 1.222 62.589 61.300 0.112 0.000 1.347 505 I CB -0.345 37.599 38.000 -0.093 0.000 1.044 505 I HN 0.322 nan 8.210 nan 0.000 0.408 506 L N 0.156 121.402 121.223 0.039 0.000 2.046 506 L HA -0.215 4.125 4.340 0.000 0.000 0.208 506 L C 2.305 179.231 176.870 0.092 0.000 1.077 506 L CA 1.186 56.066 54.840 0.067 0.000 0.747 506 L CB -0.846 41.223 42.059 0.016 0.000 0.896 506 L HN 0.309 nan 8.230 nan 0.000 0.432 507 N N 0.542 119.283 118.700 0.068 0.000 2.120 507 N HA -0.160 4.580 4.740 0.000 0.000 0.188 507 N C 1.796 177.365 175.510 0.100 0.000 1.024 507 N CA 1.287 54.380 53.050 0.073 0.000 0.852 507 N CB -0.138 38.364 38.487 0.025 0.000 1.003 507 N HN 0.354 nan 8.380 nan 0.000 0.424 508 K N 0.698 121.158 120.400 0.099 0.000 2.057 508 K HA 0.025 4.345 4.320 0.000 0.000 0.207 508 K C 2.075 178.754 176.600 0.131 0.000 1.049 508 K CA 1.272 57.612 56.287 0.088 0.000 0.931 508 K CB -0.117 32.398 32.500 0.024 0.000 0.714 508 K HN 0.119 nan 8.250 nan 0.000 0.440 509 A N 1.264 124.192 122.820 0.180 0.000 1.930 509 A HA -0.088 4.232 4.320 0.000 0.000 0.217 509 A C 2.126 179.764 177.584 0.091 0.000 1.175 509 A CA 1.095 53.229 52.037 0.161 0.000 0.627 509 A CB -0.557 18.580 19.000 0.228 0.000 0.815 509 A HN 0.136 nan 8.150 nan 0.000 0.443 510 L N -2.214 119.075 121.223 0.110 0.000 2.017 510 L HA -0.199 4.141 4.340 0.000 0.000 0.208 510 L C 2.534 179.460 176.870 0.094 0.000 1.073 510 L CA 1.662 56.556 54.840 0.091 0.000 0.745 510 L CB -0.635 41.497 42.059 0.122 0.000 0.894 510 L HN 0.530 nan 8.230 nan 0.000 0.432 511 Y N 0.975 121.272 120.300 -0.005 0.000 2.193 511 Y HA -0.328 4.222 4.550 0.001 0.000 0.285 511 Y C 2.785 178.648 175.900 -0.061 0.000 1.166 511 Y CA 1.562 59.649 58.100 -0.022 0.000 1.181 511 Y CB -0.280 38.167 38.460 -0.021 0.000 0.976 511 Y HN 0.288 nan 8.280 nan 0.000 0.520 512 S N -0.876 114.778 115.700 -0.077 0.000 2.650 512 S HA 0.149 4.619 4.470 0.000 0.000 0.219 512 S C 0.346 174.756 174.600 -0.316 0.000 0.960 512 S CA -0.221 57.812 58.200 -0.278 0.000 0.925 512 S CB -0.988 61.971 63.200 -0.400 0.000 0.775 512 S HN 0.263 nan 8.310 nan 0.000 0.525 513 I N 3.221 123.679 120.570 -0.186 0.000 2.315 513 I HA 0.259 4.430 4.170 0.000 0.000 0.291 513 I C 0.557 176.602 176.117 -0.121 0.000 1.006 513 I CA -0.568 60.653 61.300 -0.132 0.000 1.265 513 I CB 1.597 39.556 38.000 -0.068 0.000 1.387 513 I HN 0.243 nan 8.210 nan 0.000 0.475 514 S N 3.245 118.885 115.700 -0.100 0.000 2.614 514 S HA 0.216 4.686 4.470 0.000 0.000 0.265 514 S C 0.701 175.273 174.600 -0.047 0.000 1.303 514 S CA -0.594 57.553 58.200 -0.087 0.000 1.000 514 S CB 0.891 64.054 63.200 -0.061 0.000 0.935 514 S HN 0.668 nan 8.310 nan 0.000 0.551 515 N N 0.901 119.578 118.700 -0.038 0.000 2.223 515 N HA -0.118 4.622 4.740 0.000 0.000 0.185 515 N C 0.817 176.328 175.510 0.002 0.000 1.016 515 N CA 1.357 54.402 53.050 -0.008 0.000 0.863 515 N CB -0.201 38.283 38.487 -0.005 0.000 0.983 515 N HN 0.599 nan 8.380 nan 0.000 0.429 516 D N 1.146 121.543 120.400 -0.005 0.000 2.092 516 D HA -0.164 4.476 4.640 0.000 0.000 0.193 516 D C 1.680 177.984 176.300 0.007 0.000 0.994 516 D CA 1.126 55.127 54.000 0.002 0.000 0.828 516 D CB -0.299 40.500 40.800 -0.002 0.000 0.963 516 D HN 0.375 nan 8.370 nan 0.000 0.450 517 E N 0.213 120.414 120.200 0.001 0.000 2.070 517 E HA -0.161 4.189 4.350 0.000 0.000 0.197 517 E C 2.418 179.029 176.600 0.018 0.000 1.004 517 E CA 0.672 57.075 56.400 0.005 0.000 0.805 517 E CB -0.158 29.538 29.700 -0.006 0.000 0.744 517 E HN 0.258 nan 8.360 nan 0.000 0.451 518 L N 0.423 121.660 121.223 0.024 0.000 2.017 518 L HA -0.182 4.159 4.340 0.000 0.000 0.208 518 L C 2.631 179.538 176.870 0.063 0.000 1.073 518 L CA 1.021 55.891 54.840 0.051 0.000 0.745 518 L CB -0.543 41.558 42.059 0.070 0.000 0.894 518 L HN 0.162 nan 8.230 nan 0.000 0.432 519 A N -0.506 122.343 122.820 0.049 0.000 1.940 519 A HA -0.219 4.101 4.320 0.000 0.000 0.219 519 A C 2.510 180.124 177.584 0.050 0.000 1.176 519 A CA 2.151 54.219 52.037 0.051 0.000 0.631 519 A CB -0.664 18.357 19.000 0.035 0.000 0.814 519 A HN 0.393 nan 8.150 nan 0.000 0.446 520 S N -0.122 115.601 115.700 0.038 0.000 2.359 520 S HA -0.183 4.287 4.470 0.000 0.000 0.223 520 S C 1.826 176.456 174.600 0.051 0.000 1.039 520 S CA 1.698 59.917 58.200 0.032 0.000 1.042 520 S CB -0.543 62.670 63.200 0.021 0.000 0.915 520 S HN 0.552 nan 8.310 nan 0.000 0.439 521 I N 1.140 121.751 120.570 0.069 0.000 2.127 521 I HA -0.202 3.968 4.170 0.000 0.000 0.241 521 I C 2.087 178.320 176.117 0.192 0.000 1.075 521 I CA 1.349 62.719 61.300 0.116 0.000 1.334 521 I CB -0.412 37.645 38.000 0.095 0.000 1.040 521 I HN 0.230 nan 8.210 nan 0.000 0.405 522 I N 0.548 121.213 120.570 0.159 0.000 2.286 522 I HA -0.287 3.883 4.170 0.000 0.000 0.248 522 I C 2.668 178.897 176.117 0.187 0.000 1.115 522 I CA 1.646 63.057 61.300 0.185 0.000 1.392 522 I CB -0.410 37.668 38.000 0.130 0.000 1.065 522 I HN 0.329 nan 8.210 nan 0.000 0.418 523 S N 1.027 116.795 115.700 0.113 0.000 2.474 523 S HA -0.132 4.338 4.470 0.000 0.000 0.235 523 S C 1.937 176.555 174.600 0.029 0.000 0.997 523 S CA 0.565 58.805 58.200 0.067 0.000 0.949 523 S CB -0.479 62.742 63.200 0.035 0.000 0.766 523 S HN 0.435 nan 8.310 nan 0.000 0.517 524 R N -0.689 119.816 120.500 0.009 0.000 2.285 524 R HA 0.029 4.369 4.340 0.000 0.000 0.213 524 R C 0.545 176.616 176.300 -0.382 0.000 1.068 524 R CA 1.120 57.097 56.100 -0.205 0.000 1.004 524 R CB -0.245 29.874 30.300 -0.302 0.000 0.873 524 R HN 0.586 nan 8.270 nan 0.000 0.467 525 W N 0.563 121.834 121.300 -0.048 0.000 3.132 525 W HA 0.217 4.878 4.660 0.000 0.000 0.364 525 W C 0.521 177.035 176.519 -0.008 0.000 1.129 525 W CA -0.736 56.582 57.345 -0.045 0.000 1.815 525 W CB 0.401 29.776 29.460 -0.142 0.000 1.099 525 W HN -0.220 nan 8.180 nan 0.000 0.605 526 R N 0.000 120.566 120.500 0.110 0.000 2.786 526 R HA 0.000 4.340 4.340 0.000 0.000 0.208 526 R CA 0.000 56.144 56.100 0.074 0.000 0.921 526 R CB 0.000 30.322 30.300 0.036 0.000 0.687 526 R HN 0.000 nan 8.270 nan 0.000 0.535