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 1nf2_1_B DATA FIRST_RESID 301 DATA SEQUENCE MYRVFVFDLD GTLLNDNLEI SEKDRRNIEK LSRKcYVVFA SGRMLVSTLN DATA SEQUENCE VEKKYFKRTF PTIAYNGAIV YLPEEGVILN EKIPPEVAKD IIEYIKPLNV DATA SEQUENCE HWQAYIDDVL YSEKDNEEIK SYARHSNVDY RVEPNLSELV SKMGTTKLLL DATA SEQUENCE IDTPERLDEL KEILSERFKD VVKVFKSFPT YLEIVPKNVD KGKALRFLRE DATA SEQUENCE RMNWKKEEIV VFGDNENDLF MFEEAGLRVA MENAIEKVKE ASDIVTLTNN DATA SEQUENCE DSGVSYVLER ISTDcLD 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 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.032 176.300 -0.447 0.000 1.140 301 M CA 0.000 55.126 55.300 -0.289 0.000 0.988 301 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 302 Y N 0.524 120.768 120.300 -0.094 0.000 2.310 302 Y HA 0.516 5.066 4.550 -0.000 0.000 0.326 302 Y C 0.988 176.730 175.900 -0.264 0.000 1.151 302 Y CA -0.133 57.821 58.100 -0.245 0.000 1.195 302 Y CB 1.045 39.311 38.460 -0.323 0.000 1.210 302 Y HN 0.514 nan 8.280 nan 0.000 0.483 303 R N 0.809 121.133 120.500 -0.292 0.000 2.555 303 R HA 0.303 4.643 4.340 -0.000 0.000 0.312 303 R C -1.228 174.863 176.300 -0.348 0.000 0.938 303 R CA 0.050 56.042 56.100 -0.180 0.000 1.112 303 R CB 1.038 31.292 30.300 -0.076 0.000 1.535 303 R HN 0.331 nan 8.270 nan 0.000 0.525 304 V N 1.914 121.391 119.914 -0.727 0.000 2.444 304 V HA 0.436 4.556 4.120 -0.000 0.000 0.294 304 V C -1.086 174.534 176.094 -0.790 0.000 1.022 304 V CA -0.616 61.294 62.300 -0.650 0.000 0.850 304 V CB 1.450 32.733 31.823 -0.900 0.000 0.992 304 V HN 0.028 nan 8.190 nan 0.000 0.426 305 F N 3.809 123.626 119.950 -0.221 0.000 2.427 305 F HA 0.629 5.156 4.527 -0.000 0.000 0.348 305 F C -0.006 175.387 175.800 -0.678 0.000 1.125 305 F CA -0.936 56.824 58.000 -0.399 0.000 0.989 305 F CB 1.841 40.658 39.000 -0.305 0.000 1.165 305 F HN 0.178 nan 8.300 nan 0.000 0.442 306 V N 4.427 124.035 119.914 -0.511 0.000 2.398 306 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 306 V C -0.641 175.175 176.094 -0.464 0.000 1.026 306 V CA -0.840 61.224 62.300 -0.394 0.000 0.868 306 V CB 1.084 32.845 31.823 -0.104 0.000 0.982 306 V HN 0.448 nan 8.190 nan 0.000 0.443 307 F N 2.135 122.084 119.950 -0.001 0.000 2.507 307 F HA 0.500 5.027 4.527 -0.000 0.000 0.325 307 F C 0.180 176.042 175.800 0.104 0.000 1.116 307 F CA -0.929 57.091 58.000 0.032 0.000 0.930 307 F CB 1.428 40.333 39.000 -0.159 0.000 1.146 307 F HN 0.418 nan 8.300 nan 0.000 0.447 308 D N 1.588 122.178 120.400 0.316 0.000 2.313 308 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 308 D C 0.429 176.876 176.300 0.245 0.000 1.094 308 D CA -0.096 54.047 54.000 0.237 0.000 0.925 308 D CB 1.341 42.245 40.800 0.174 0.000 1.188 308 D HN 0.304 nan 8.370 nan 0.000 0.430 309 L N 1.524 122.871 121.223 0.207 0.000 2.129 309 L HA 0.113 4.453 4.340 -0.000 0.000 0.200 309 L C 0.526 177.465 176.870 0.115 0.000 1.159 309 L CA 0.956 55.898 54.840 0.171 0.000 0.795 309 L CB -0.790 41.356 42.059 0.146 0.000 0.951 309 L HN 0.488 nan 8.230 nan 0.000 0.463 310 D N 0.426 120.886 120.400 0.100 0.000 2.571 310 D HA 0.111 4.751 4.640 -0.000 0.000 0.231 310 D C 1.065 177.417 176.300 0.086 0.000 1.133 310 D CA 1.319 55.370 54.000 0.086 0.000 0.862 310 D CB 0.395 41.252 40.800 0.095 0.000 1.179 310 D HN 0.597 nan 8.370 nan 0.000 0.474 311 G N 2.188 111.030 108.800 0.070 0.000 2.200 311 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.268 311 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.268 311 G C 0.935 175.881 174.900 0.077 0.000 0.986 311 G CA 1.255 46.395 45.100 0.068 0.000 0.677 311 G HN 0.568 nan 8.290 nan 0.000 0.532 312 T N -1.182 113.423 114.554 0.085 0.000 3.400 312 T HA 0.318 4.668 4.350 -0.000 0.000 0.228 312 T C 2.078 176.809 174.700 0.052 0.000 0.992 312 T CA 0.539 62.705 62.100 0.110 0.000 1.222 312 T CB -0.045 68.927 68.868 0.174 0.000 1.236 312 T HN 0.068 nan 8.240 nan 0.000 0.357 313 L N 0.566 121.810 121.223 0.036 0.000 2.249 313 L HA 0.389 4.729 4.340 -0.000 0.000 0.207 313 L C -0.092 176.733 176.870 -0.076 0.000 1.090 313 L CA 0.542 55.343 54.840 -0.064 0.000 0.802 313 L CB 0.146 42.175 42.059 -0.049 0.000 0.947 313 L HN 0.171 nan 8.230 nan 0.000 0.453 314 L N 1.087 122.296 121.223 -0.024 0.000 2.312 314 L HA 0.171 4.511 4.340 -0.000 0.000 0.281 314 L C 0.286 177.142 176.870 -0.023 0.000 1.070 314 L CA -0.284 54.534 54.840 -0.037 0.000 0.805 314 L CB 1.073 43.136 42.059 0.006 0.000 1.174 314 L HN 0.314 nan 8.230 nan 0.000 0.434 315 N N 1.075 119.752 118.700 -0.038 0.000 2.364 315 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 315 N C -0.379 175.127 175.510 -0.005 0.000 1.263 315 N CA -0.925 52.112 53.050 -0.022 0.000 0.959 315 N CB 0.938 39.405 38.487 -0.032 0.000 1.204 315 N HN 0.480 nan 8.380 nan 0.000 0.550 316 D N -0.762 119.637 120.400 -0.002 0.000 2.390 316 D HA -0.081 4.559 4.640 -0.000 0.000 0.235 316 D C 0.227 176.525 176.300 -0.003 0.000 1.040 316 D CA 0.800 54.801 54.000 0.002 0.000 0.923 316 D CB -0.538 40.263 40.800 0.002 0.000 0.886 316 D HN 0.490 nan 8.370 nan 0.000 0.532 317 N N 0.202 118.900 118.700 -0.003 0.000 2.214 317 N HA 0.048 4.788 4.740 -0.000 0.000 0.214 317 N C 0.300 175.814 175.510 0.008 0.000 1.132 317 N CA -0.149 52.900 53.050 -0.002 0.000 0.856 317 N CB -0.064 38.422 38.487 -0.003 0.000 1.020 317 N HN 0.006 nan 8.380 nan 0.000 0.509 318 L N 0.395 121.624 121.223 0.010 0.000 3.717 318 L HA -0.293 4.047 4.340 -0.000 0.000 0.414 318 L C -0.597 176.302 176.870 0.048 0.000 1.228 318 L CA 0.846 55.700 54.840 0.024 0.000 0.918 318 L CB -1.727 40.346 42.059 0.024 0.000 1.865 318 L HN 0.439 nan 8.230 nan 0.000 0.922 319 E N -0.713 119.499 120.200 0.020 0.000 2.433 319 E HA 0.794 5.144 4.350 -0.000 0.000 0.273 319 E C -0.543 175.945 176.600 -0.188 0.000 0.950 319 E CA -1.172 55.241 56.400 0.022 0.000 0.796 319 E CB 2.124 31.896 29.700 0.120 0.000 1.330 319 E HN 0.185 nan 8.360 nan 0.000 0.455 320 I N 2.032 122.269 120.570 -0.555 0.000 2.336 320 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 320 I C 0.490 176.357 176.117 -0.418 0.000 0.991 320 I CA -0.801 60.137 61.300 -0.604 0.000 1.227 320 I CB 1.653 39.065 38.000 -0.979 0.000 1.366 320 I HN 0.615 nan 8.210 nan 0.000 0.466 321 S N 4.685 120.241 115.700 -0.239 0.000 2.569 321 S HA 0.059 4.529 4.470 -0.000 0.000 0.274 321 S C 0.992 175.503 174.600 -0.147 0.000 1.353 321 S CA -0.386 57.726 58.200 -0.147 0.000 1.023 321 S CB 1.124 64.264 63.200 -0.101 0.000 0.876 321 S HN 0.590 nan 8.310 nan 0.000 0.540 322 E N 1.211 121.359 120.200 -0.087 0.000 2.153 322 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 322 E C 1.825 178.388 176.600 -0.062 0.000 0.988 322 E CA 1.043 57.405 56.400 -0.064 0.000 0.811 322 E CB -0.265 29.415 29.700 -0.033 0.000 0.746 322 E HN 0.789 nan 8.360 nan 0.000 0.466 323 K N 0.756 121.120 120.400 -0.060 0.000 1.973 323 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 323 K C 1.668 178.223 176.600 -0.075 0.000 1.047 323 K CA 1.728 57.984 56.287 -0.052 0.000 0.937 323 K CB -0.003 32.473 32.500 -0.040 0.000 0.721 323 K HN -0.069 nan 8.250 nan 0.000 0.440 324 D N 0.110 120.444 120.400 -0.111 0.000 2.133 324 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 324 D C 1.993 178.219 176.300 -0.123 0.000 0.997 324 D CA 1.003 54.906 54.000 -0.162 0.000 0.840 324 D CB -0.198 40.472 40.800 -0.218 0.000 0.947 324 D HN 0.271 nan 8.370 nan 0.000 0.452 325 R N 0.743 121.182 120.500 -0.102 0.000 2.081 325 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 325 R C 2.251 178.609 176.300 0.097 0.000 1.131 325 R CA 1.054 57.144 56.100 -0.016 0.000 0.960 325 R CB 0.089 30.291 30.300 -0.164 0.000 0.856 325 R HN 0.113 nan 8.270 nan 0.000 0.436 326 R N -0.016 120.496 120.500 0.020 0.000 2.081 326 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 326 R C 2.079 178.389 176.300 0.018 0.000 1.131 326 R CA 1.469 57.588 56.100 0.032 0.000 0.960 326 R CB -0.339 29.962 30.300 0.002 0.000 0.856 326 R HN 0.335 nan 8.270 nan 0.000 0.436 327 N N 0.849 119.530 118.700 -0.033 0.000 2.188 327 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 327 N C 1.869 177.314 175.510 -0.110 0.000 1.018 327 N CA 1.137 54.141 53.050 -0.078 0.000 0.858 327 N CB -0.075 38.346 38.487 -0.110 0.000 0.989 327 N HN 0.240 nan 8.380 nan 0.000 0.426 328 I N 1.153 121.659 120.570 -0.107 0.000 2.353 328 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 328 I C 2.240 178.320 176.117 -0.062 0.000 1.119 328 I CA 0.784 61.980 61.300 -0.173 0.000 1.417 328 I CB -0.111 37.720 38.000 -0.280 0.000 1.078 328 I HN 0.031 nan 8.210 nan 0.000 0.421 329 E N 1.493 121.764 120.200 0.118 0.000 2.085 329 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 329 E C 2.127 178.775 176.600 0.080 0.000 0.994 329 E CA 1.379 57.890 56.400 0.185 0.000 0.801 329 E CB -0.045 29.803 29.700 0.245 0.000 0.743 329 E HN 0.488 nan 8.360 nan 0.000 0.453 330 K N 0.342 120.757 120.400 0.024 0.000 2.002 330 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 330 K C 2.416 178.994 176.600 -0.037 0.000 1.048 330 K CA 0.990 57.273 56.287 -0.007 0.000 0.930 330 K CB -0.285 32.197 32.500 -0.029 0.000 0.714 330 K HN 0.099 nan 8.250 nan 0.000 0.438 331 L N 1.518 122.678 121.223 -0.105 0.000 2.127 331 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 331 L C 2.543 179.384 176.870 -0.047 0.000 1.089 331 L CA 1.380 56.126 54.840 -0.157 0.000 0.757 331 L CB -0.708 41.103 42.059 -0.413 0.000 0.899 331 L HN 0.314 nan 8.230 nan 0.000 0.434 332 S N -0.479 115.228 115.700 0.012 0.000 2.507 332 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 332 S C 1.924 176.548 174.600 0.041 0.000 0.988 332 S CA 0.584 58.843 58.200 0.098 0.000 0.944 332 S CB -0.202 63.153 63.200 0.259 0.000 0.762 332 S HN 0.303 nan 8.310 nan 0.000 0.526 333 R N 2.985 123.496 120.500 0.018 0.000 2.082 333 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 333 R C 2.095 178.379 176.300 -0.028 0.000 1.136 333 R CA 2.399 58.501 56.100 0.003 0.000 0.935 333 R CB -0.530 29.773 30.300 0.006 0.000 0.842 333 R HN 0.611 nan 8.270 nan 0.000 0.430 334 K N -1.863 118.511 120.400 -0.043 0.000 2.440 334 K HA 0.226 4.546 4.320 -0.000 0.000 0.207 334 K C -0.560 175.951 176.600 -0.149 0.000 1.112 334 K CA -0.120 56.122 56.287 -0.074 0.000 1.036 334 K CB 0.382 32.864 32.500 -0.030 0.000 0.935 334 K HN 0.186 nan 8.250 nan 0.000 0.564 335 c N 0.234 118.758 118.600 -0.127 0.000 2.656 335 c HA 0.538 5.108 4.570 -0.000 0.000 0.404 335 c C -0.825 173.118 174.090 -0.246 0.000 1.423 335 c CA -0.808 55.430 56.329 -0.152 0.000 1.784 335 c CB 0.602 43.200 42.510 0.145 0.000 2.093 335 c HN 0.304 nan 8.230 nan 0.000 0.492 336 Y N 0.255 120.618 120.300 0.105 0.000 2.330 336 Y HA 0.579 5.129 4.550 -0.000 0.000 0.336 336 Y C 0.181 176.187 175.900 0.177 0.000 1.036 336 Y CA -0.411 57.762 58.100 0.122 0.000 1.125 336 Y CB 0.853 39.282 38.460 -0.052 0.000 1.194 336 Y HN 0.224 nan 8.280 nan 0.000 0.469 337 V N 4.632 124.752 119.914 0.344 0.000 2.495 337 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 337 V C -0.724 175.428 176.094 0.098 0.000 1.031 337 V CA -0.859 61.523 62.300 0.138 0.000 0.871 337 V CB 1.895 33.664 31.823 -0.090 0.000 0.988 337 V HN 0.520 nan 8.190 nan 0.000 0.432 338 V N 4.908 124.777 119.914 -0.074 0.000 2.638 338 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 338 V C -0.990 175.019 176.094 -0.141 0.000 1.052 338 V CA -0.620 61.701 62.300 0.035 0.000 0.885 338 V CB 1.905 33.817 31.823 0.148 0.000 0.999 338 V HN 0.669 nan 8.190 nan 0.000 0.424 339 F N 2.539 122.610 119.950 0.202 0.000 2.443 339 F HA 0.819 5.346 4.527 -0.000 0.000 0.335 339 F C 0.462 176.365 175.800 0.171 0.000 1.104 339 F CA -0.517 57.595 58.000 0.186 0.000 1.013 339 F CB 1.968 41.052 39.000 0.140 0.000 1.136 339 F HN 0.566 nan 8.300 nan 0.000 0.470 340 A N 2.313 125.319 122.820 0.310 0.000 2.359 340 A HA 0.740 5.060 4.320 -0.000 0.000 0.303 340 A C -0.736 176.959 177.584 0.184 0.000 1.066 340 A CA -0.494 51.673 52.037 0.217 0.000 0.730 340 A CB 1.655 20.756 19.000 0.169 0.000 1.211 340 A HN 0.661 nan 8.150 nan 0.000 0.439 341 S N 0.821 116.604 115.700 0.138 0.000 2.651 341 S HA 0.671 5.141 4.470 -0.000 0.000 0.279 341 S C 0.829 175.459 174.600 0.050 0.000 1.148 341 S CA 0.265 58.522 58.200 0.095 0.000 0.837 341 S CB 1.397 64.646 63.200 0.080 0.000 1.138 341 S HN 1.454 nan 8.310 nan 0.000 0.478 342 G N 0.945 109.768 108.800 0.038 0.000 2.838 342 G HA2 0.175 4.135 3.960 -0.000 0.000 0.210 342 G HA3 0.175 4.135 3.960 -0.000 0.000 0.210 342 G C 0.581 175.441 174.900 -0.067 0.000 1.153 342 G CA -0.128 44.985 45.100 0.022 0.000 0.778 342 G HN 0.623 nan 8.290 nan 0.000 0.539 343 R N -0.422 120.026 120.500 -0.087 0.000 2.840 343 R HA 0.370 4.710 4.340 -0.000 0.000 0.282 343 R C 0.648 176.669 176.300 -0.465 0.000 1.133 343 R CA -0.235 55.764 56.100 -0.169 0.000 1.208 343 R CB 0.316 30.567 30.300 -0.081 0.000 1.160 343 R HN 0.158 nan 8.270 nan 0.000 0.576 344 M N 1.087 120.405 119.600 -0.470 0.000 2.198 344 M HA -0.022 4.458 4.480 -0.000 0.000 0.315 344 M C 1.644 177.719 176.300 -0.376 0.000 1.134 344 M CA 0.201 55.071 55.300 -0.716 0.000 1.171 344 M CB 0.440 32.938 32.600 -0.171 0.000 1.413 344 M HN 0.546 nan 8.290 nan 0.000 0.467 345 L N 1.520 122.625 121.223 -0.198 0.000 1.994 345 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 345 L C 2.243 179.070 176.870 -0.073 0.000 1.071 345 L CA 1.643 56.452 54.840 -0.051 0.000 0.745 345 L CB -0.207 41.901 42.059 0.082 0.000 0.892 345 L HN 0.698 nan 8.230 nan 0.000 0.431 346 V N -0.721 119.175 119.914 -0.030 0.000 2.324 346 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 346 V C 2.556 178.623 176.094 -0.045 0.000 1.060 346 V CA 2.495 64.775 62.300 -0.034 0.000 1.042 346 V CB -0.036 31.788 31.823 0.001 0.000 0.650 346 V HN 0.564 nan 8.190 nan 0.000 0.450 347 S N -0.368 115.305 115.700 -0.044 0.000 2.382 347 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 347 S C 1.878 176.451 174.600 -0.046 0.000 1.027 347 S CA 1.919 60.097 58.200 -0.037 0.000 0.991 347 S CB -0.478 62.703 63.200 -0.032 0.000 0.823 347 S HN 0.792 nan 8.310 nan 0.000 0.469 348 T N 2.757 117.273 114.554 -0.063 0.000 2.812 348 T HA 0.131 4.481 4.350 -0.000 0.000 0.264 348 T C 1.731 176.380 174.700 -0.085 0.000 1.042 348 T CA 0.763 62.829 62.100 -0.057 0.000 1.140 348 T CB -0.332 68.515 68.868 -0.035 0.000 0.870 348 T HN 0.251 nan 8.240 nan 0.000 0.445 349 L N 1.171 122.334 121.223 -0.099 0.000 2.201 349 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 349 L C 2.445 179.282 176.870 -0.054 0.000 1.105 349 L CA 0.720 55.499 54.840 -0.101 0.000 0.775 349 L CB -0.584 41.373 42.059 -0.171 0.000 0.913 349 L HN 0.205 nan 8.230 nan 0.000 0.440 350 N N -0.126 118.544 118.700 -0.051 0.000 2.188 350 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 350 N C 1.902 177.389 175.510 -0.039 0.000 1.018 350 N CA 1.070 54.096 53.050 -0.040 0.000 0.858 350 N CB -0.298 38.164 38.487 -0.040 0.000 0.989 350 N HN 0.093 nan 8.380 nan 0.000 0.426 351 V N 1.670 121.567 119.914 -0.029 0.000 2.407 351 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 351 V C 2.008 178.135 176.094 0.054 0.000 1.055 351 V CA 1.472 63.784 62.300 0.020 0.000 1.049 351 V CB -0.453 31.391 31.823 0.036 0.000 0.662 351 V HN 0.327 nan 8.190 nan 0.000 0.455 352 E N 0.025 120.212 120.200 -0.021 0.000 2.072 352 E HA -0.221 4.128 4.350 -0.000 0.000 0.191 352 E C 2.291 179.050 176.600 0.266 0.000 0.985 352 E CA 1.143 57.604 56.400 0.101 0.000 0.801 352 E CB -0.153 29.556 29.700 0.016 0.000 0.750 352 E HN 0.537 nan 8.360 nan 0.000 0.452 353 K N 0.905 121.372 120.400 0.112 0.000 2.155 353 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 353 K C 2.153 178.750 176.600 -0.004 0.000 1.052 353 K CA 0.734 57.068 56.287 0.078 0.000 0.948 353 K CB 0.029 32.545 32.500 0.026 0.000 0.728 353 K HN -0.047 nan 8.250 nan 0.000 0.448 354 K N 0.154 120.497 120.400 -0.096 0.000 2.002 354 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 354 K C 1.637 177.973 176.600 -0.440 0.000 1.048 354 K CA 1.581 57.689 56.287 -0.299 0.000 0.930 354 K CB -0.054 32.175 32.500 -0.453 0.000 0.714 354 K HN 0.089 nan 8.250 nan 0.000 0.438 355 Y N -0.924 119.233 120.300 -0.239 0.000 2.448 355 Y HA 0.139 4.689 4.550 -0.000 0.000 0.289 355 Y C 0.190 175.648 175.900 -0.737 0.000 1.114 355 Y CA 0.298 58.066 58.100 -0.554 0.000 1.235 355 Y CB 0.380 38.354 38.460 -0.811 0.000 1.045 355 Y HN -0.101 nan 8.280 nan 0.000 0.554 356 F N -1.059 119.016 119.950 0.207 0.000 2.551 356 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 356 F C 0.246 176.126 175.800 0.133 0.000 1.089 356 F CA -1.546 56.587 58.000 0.223 0.000 0.915 356 F CB 1.344 40.608 39.000 0.440 0.000 1.186 356 F HN -0.509 nan 8.300 nan 0.000 0.456 357 K N 2.844 123.378 120.400 0.224 0.000 3.226 357 K HA 0.277 4.597 4.320 -0.000 0.000 0.268 357 K C -0.548 176.111 176.600 0.098 0.000 1.217 357 K CA -0.250 56.107 56.287 0.117 0.000 1.242 357 K CB -0.262 32.276 32.500 0.063 0.000 1.389 357 K HN 0.692 nan 8.250 nan 0.000 0.406 358 R N -2.789 117.788 120.500 0.128 0.000 2.756 358 R HA 0.508 4.848 4.340 -0.000 0.000 0.273 358 R C -0.944 175.375 176.300 0.032 0.000 1.030 358 R CA -1.044 55.060 56.100 0.007 0.000 0.887 358 R CB 0.460 30.667 30.300 -0.155 0.000 1.274 358 R HN 0.060 nan 8.270 nan 0.000 0.461 359 T N -1.546 112.991 114.554 -0.029 0.000 2.942 359 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 359 T C -0.535 174.185 174.700 0.032 0.000 1.044 359 T CA -0.653 61.544 62.100 0.163 0.000 1.023 359 T CB 1.131 70.169 68.868 0.282 0.000 1.123 359 T HN 0.362 nan 8.240 nan 0.000 0.512 360 F N -0.612 119.555 119.950 0.361 0.000 2.691 360 F HA 0.608 5.135 4.527 -0.000 0.000 0.334 360 F C -2.581 173.496 175.800 0.461 0.000 1.107 360 F CA -3.052 55.186 58.000 0.397 0.000 0.991 360 F CB 1.386 40.677 39.000 0.485 0.000 1.400 360 F HN 0.312 nan 8.300 nan 0.000 0.503 361 P HA 0.126 nan 4.420 nan 0.000 0.263 361 P C -1.054 176.560 177.300 0.524 0.000 1.195 361 P CA 0.451 63.837 63.100 0.478 0.000 0.762 361 P CB 0.531 32.479 31.700 0.413 0.000 0.799 362 T N 4.333 119.202 114.554 0.525 0.000 2.893 362 T HA 0.570 4.920 4.350 -0.000 0.000 0.293 362 T C -0.130 174.766 174.700 0.325 0.000 1.027 362 T CA -0.361 61.998 62.100 0.432 0.000 0.988 362 T CB 0.841 69.927 68.868 0.363 0.000 1.043 362 T HN 0.129 nan 8.240 nan 0.000 0.461 363 I N 2.559 123.286 120.570 0.261 0.000 2.382 363 I HA 0.690 4.860 4.170 -0.000 0.000 0.286 363 I C 0.176 176.391 176.117 0.163 0.000 1.002 363 I CA -0.592 60.827 61.300 0.198 0.000 1.135 363 I CB 1.295 39.398 38.000 0.172 0.000 1.288 363 I HN 0.732 nan 8.210 nan 0.000 0.448 364 A N 4.065 126.977 122.820 0.153 0.000 2.387 364 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 364 A C -0.606 177.080 177.584 0.171 0.000 1.165 364 A CA -0.489 51.606 52.037 0.096 0.000 0.814 364 A CB 0.455 19.480 19.000 0.042 0.000 1.357 364 A HN 0.700 nan 8.150 nan 0.000 0.443 365 Y N -0.404 119.907 120.300 0.018 0.000 3.589 365 Y HA -0.243 4.307 4.550 -0.000 0.000 0.218 365 Y C 0.885 176.776 175.900 -0.014 0.000 1.234 365 Y CA 1.373 59.462 58.100 -0.019 0.000 1.576 365 Y CB -1.742 36.692 38.460 -0.043 0.000 1.487 365 Y HN 1.017 nan 8.280 nan 0.000 0.616 366 N N -0.597 118.165 118.700 0.104 0.000 2.725 366 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 366 N C 0.932 176.455 175.510 0.021 0.000 1.103 366 N CA 2.249 55.333 53.050 0.057 0.000 0.707 366 N CB -1.093 37.424 38.487 0.050 0.000 1.043 366 N HN 1.378 nan 8.380 nan 0.000 0.553 367 G N -3.008 105.822 108.800 0.050 0.000 2.218 367 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 367 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 367 G C 0.988 175.882 174.900 -0.010 0.000 0.994 367 G CA 0.880 45.986 45.100 0.009 0.000 0.637 367 G HN 1.149 nan 8.290 nan 0.000 0.505 368 A N -0.697 122.137 122.820 0.024 0.000 1.968 368 A HA 0.592 4.912 4.320 -0.000 0.000 0.217 368 A C 0.940 178.512 177.584 -0.020 0.000 1.169 368 A CA 1.522 53.543 52.037 -0.026 0.000 0.638 368 A CB 0.012 18.980 19.000 -0.054 0.000 0.812 368 A HN 0.743 nan 8.150 nan 0.000 0.446 369 I N -0.737 119.882 120.570 0.081 0.000 2.474 369 I HA 0.435 4.605 4.170 -0.000 0.000 0.294 369 I C -0.848 175.339 176.117 0.116 0.000 1.005 369 I CA -0.515 60.846 61.300 0.102 0.000 1.113 369 I CB 2.261 40.395 38.000 0.223 0.000 1.289 369 I HN -0.129 nan 8.210 nan 0.000 0.436 370 V N 6.283 126.257 119.914 0.101 0.000 2.531 370 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 370 V C -1.312 174.924 176.094 0.236 0.000 1.034 370 V CA -0.805 61.589 62.300 0.156 0.000 0.865 370 V CB 1.664 33.545 31.823 0.096 0.000 0.995 370 V HN 0.577 nan 8.190 nan 0.000 0.424 371 Y N 5.664 126.047 120.300 0.138 0.000 2.462 371 Y HA 0.813 5.363 4.550 -0.000 0.000 0.346 371 Y C -1.390 174.605 175.900 0.158 0.000 0.976 371 Y CA -1.096 57.087 58.100 0.139 0.000 1.044 371 Y CB 1.758 40.303 38.460 0.140 0.000 1.230 371 Y HN 0.536 nan 8.280 nan 0.000 0.455 372 L N 7.669 128.545 121.223 -0.579 0.000 2.362 372 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 372 L C -1.920 174.416 176.870 -0.889 0.000 1.002 372 L CA -2.236 52.343 54.840 -0.436 0.000 0.818 372 L CB 2.491 44.444 42.059 -0.177 0.000 1.298 372 L HN 0.501 nan 8.230 nan 0.000 0.420 373 P HA -0.197 nan 4.420 nan 0.000 0.216 373 P C 0.982 178.193 177.300 -0.148 0.000 1.153 373 P CA 1.164 64.173 63.100 -0.152 0.000 0.858 373 P CB 0.243 31.963 31.700 0.033 0.000 0.789 374 E N 0.135 120.261 120.200 -0.124 0.000 2.030 374 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 374 E C 1.617 178.166 176.600 -0.085 0.000 0.974 374 E CA 1.252 57.610 56.400 -0.069 0.000 0.807 374 E CB -1.229 28.453 29.700 -0.030 0.000 0.771 374 E HN 0.269 nan 8.360 nan 0.000 0.451 375 E N 1.519 121.653 120.200 -0.110 0.000 2.274 375 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 375 E C 1.369 177.913 176.600 -0.094 0.000 0.996 375 E CA 0.833 57.185 56.400 -0.080 0.000 0.840 375 E CB -0.210 29.453 29.700 -0.062 0.000 0.772 375 E HN 0.449 nan 8.360 nan 0.000 0.491 376 G N 0.870 109.534 108.800 -0.227 0.000 2.488 376 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.237 376 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.237 376 G C -0.205 174.646 174.900 -0.082 0.000 1.209 376 G CA -0.183 44.825 45.100 -0.154 0.000 0.929 376 G HN 0.143 nan 8.290 nan 0.000 0.578 377 V N 2.132 122.114 119.914 0.114 0.000 2.470 377 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 377 V C 1.747 177.888 176.094 0.079 0.000 1.040 377 V CA 0.840 63.225 62.300 0.142 0.000 1.008 377 V CB 0.773 32.691 31.823 0.158 0.000 0.990 377 V HN 0.936 nan 8.190 nan 0.000 0.477 378 I N 2.553 123.174 120.570 0.085 0.000 4.181 378 I HA 0.430 4.600 4.170 -0.000 0.000 0.331 378 I C 0.112 176.271 176.117 0.072 0.000 1.312 378 I CA 0.416 61.779 61.300 0.106 0.000 1.146 378 I CB 0.696 38.794 38.000 0.165 0.000 1.074 378 I HN 0.460 nan 8.210 nan 0.000 0.402 379 L N 2.004 123.204 121.223 -0.039 0.000 2.439 379 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 379 L C -1.236 175.561 176.870 -0.122 0.000 0.972 379 L CA -0.248 54.446 54.840 -0.243 0.000 0.836 379 L CB 1.568 43.267 42.059 -0.600 0.000 1.255 379 L HN 0.215 nan 8.230 nan 0.000 0.404 380 N N 3.660 122.296 118.700 -0.107 0.000 2.762 380 N HA 0.225 4.965 4.740 -0.000 0.000 0.252 380 N C -1.171 174.283 175.510 -0.093 0.000 1.269 380 N CA -0.461 52.547 53.050 -0.070 0.000 0.799 380 N CB 0.742 39.212 38.487 -0.028 0.000 1.173 380 N HN 0.553 nan 8.380 nan 0.000 0.516 381 E N 2.776 122.907 120.200 -0.115 0.000 2.289 381 E HA 0.182 4.532 4.350 -0.000 0.000 0.278 381 E C -0.381 176.151 176.600 -0.114 0.000 1.032 381 E CA 0.251 56.584 56.400 -0.111 0.000 0.854 381 E CB 1.579 31.210 29.700 -0.117 0.000 1.046 381 E HN 0.603 nan 8.360 nan 0.000 0.409 382 K N 0.928 121.270 120.400 -0.096 0.000 2.579 382 K HA 0.441 4.761 4.320 -0.000 0.000 0.284 382 K C -0.553 175.999 176.600 -0.080 0.000 0.990 382 K CA -0.860 55.368 56.287 -0.098 0.000 0.880 382 K CB 0.747 33.191 32.500 -0.093 0.000 1.488 382 K HN 0.243 nan 8.250 nan 0.000 0.425 383 I N 3.298 123.819 120.570 -0.082 0.000 2.517 383 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 383 I C -1.764 174.307 176.117 -0.077 0.000 1.106 383 I CA -1.784 59.465 61.300 -0.085 0.000 1.402 383 I CB 0.586 38.521 38.000 -0.108 0.000 1.399 383 I HN 0.444 nan 8.210 nan 0.000 0.535 384 P HA 0.104 nan 4.420 nan 0.000 0.269 384 P C -2.301 174.961 177.300 -0.063 0.000 1.215 384 P CA -1.270 61.797 63.100 -0.055 0.000 0.780 384 P CB 0.204 31.878 31.700 -0.043 0.000 0.898 385 P HA -0.237 nan 4.420 nan 0.000 0.217 385 P C 1.594 178.859 177.300 -0.058 0.000 1.162 385 P CA 1.843 64.912 63.100 -0.052 0.000 0.901 385 P CB -0.050 31.628 31.700 -0.037 0.000 0.793 386 E N -0.716 119.457 120.200 -0.045 0.000 2.051 386 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 386 E C 2.134 178.703 176.600 -0.052 0.000 0.991 386 E CA 1.042 57.419 56.400 -0.038 0.000 0.799 386 E CB -1.084 28.604 29.700 -0.020 0.000 0.748 386 E HN 0.090 nan 8.360 nan 0.000 0.449 387 V N 1.587 121.462 119.914 -0.066 0.000 2.295 387 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 387 V C 2.463 178.436 176.094 -0.202 0.000 1.049 387 V CA 1.784 64.021 62.300 -0.104 0.000 1.024 387 V CB -0.889 30.875 31.823 -0.098 0.000 0.648 387 V HN 0.248 nan 8.190 nan 0.000 0.447 388 A N -0.210 122.502 122.820 -0.181 0.000 1.940 388 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 388 A C 2.345 179.788 177.584 -0.235 0.000 1.176 388 A CA 2.275 54.177 52.037 -0.225 0.000 0.631 388 A CB -0.500 18.403 19.000 -0.161 0.000 0.814 388 A HN 0.543 nan 8.150 nan 0.000 0.446 389 K N -0.537 119.769 120.400 -0.156 0.000 2.026 389 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 389 K C 1.390 177.920 176.600 -0.116 0.000 1.048 389 K CA 1.732 57.944 56.287 -0.125 0.000 0.929 389 K CB -0.243 32.215 32.500 -0.069 0.000 0.713 389 K HN 0.342 nan 8.250 nan 0.000 0.439 390 D N 0.797 121.145 120.400 -0.088 0.000 2.123 390 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 390 D C 1.891 178.163 176.300 -0.046 0.000 0.992 390 D CA 1.213 55.217 54.000 0.007 0.000 0.833 390 D CB -0.113 40.758 40.800 0.119 0.000 0.954 390 D HN 0.307 nan 8.370 nan 0.000 0.455 391 I N 0.037 120.379 120.570 -0.379 0.000 2.252 391 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 391 I C 2.023 177.947 176.117 -0.321 0.000 1.102 391 I CA 0.498 61.467 61.300 -0.552 0.000 1.385 391 I CB -0.068 37.471 38.000 -0.767 0.000 1.064 391 I HN -0.061 nan 8.210 nan 0.000 0.414 392 I N 0.846 121.171 120.570 -0.408 0.000 2.226 392 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 392 I C 2.454 178.418 176.117 -0.255 0.000 1.100 392 I CA 1.613 62.587 61.300 -0.543 0.000 1.374 392 I CB -0.551 37.058 38.000 -0.652 0.000 1.057 392 I HN 0.184 nan 8.210 nan 0.000 0.413 393 E N -0.980 119.151 120.200 -0.115 0.000 2.110 393 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 393 E C 2.150 178.769 176.600 0.033 0.000 0.988 393 E CA 1.289 57.675 56.400 -0.023 0.000 0.804 393 E CB -0.313 29.392 29.700 0.009 0.000 0.745 393 E HN 0.547 nan 8.360 nan 0.000 0.458 394 Y N 0.565 120.853 120.300 -0.019 0.000 2.293 394 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 394 Y C 1.964 177.873 175.900 0.014 0.000 1.137 394 Y CA 0.999 59.129 58.100 0.049 0.000 1.202 394 Y CB 0.245 38.833 38.460 0.214 0.000 0.990 394 Y HN 0.018 nan 8.280 nan 0.000 0.537 395 I N 0.131 120.766 120.570 0.108 0.000 3.427 395 I HA -0.098 4.072 4.170 -0.000 0.000 0.288 395 I C 1.723 177.841 176.117 0.001 0.000 1.249 395 I CA 0.893 62.218 61.300 0.042 0.000 1.421 395 I CB -0.503 37.493 38.000 -0.006 0.000 1.086 395 I HN 0.248 nan 8.210 nan 0.000 0.448 396 K N 1.025 121.418 120.400 -0.013 0.000 2.063 396 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 396 K C -0.491 176.129 176.600 0.032 0.000 1.048 396 K CA 1.494 57.810 56.287 0.049 0.000 0.928 396 K CB -1.139 31.392 32.500 0.050 0.000 0.713 396 K HN 0.285 nan 8.250 nan 0.000 0.442 397 P HA -0.099 nan 4.420 nan 0.000 0.223 397 P C 0.508 177.798 177.300 -0.016 0.000 1.151 397 P CA 0.824 63.908 63.100 -0.027 0.000 0.787 397 P CB 0.172 31.828 31.700 -0.074 0.000 0.788 398 L N -1.484 119.732 121.223 -0.010 0.000 2.627 398 L HA 0.130 4.470 4.340 -0.000 0.000 0.233 398 L C -0.024 176.874 176.870 0.046 0.000 1.144 398 L CA 0.179 55.026 54.840 0.012 0.000 0.892 398 L CB -2.078 39.990 42.059 0.015 0.000 1.039 398 L HN -0.048 nan 8.230 nan 0.000 0.442 399 N N -0.262 118.474 118.700 0.060 0.000 2.650 399 N HA -0.167 4.573 4.740 -0.000 0.000 0.272 399 N C -0.539 175.030 175.510 0.100 0.000 1.058 399 N CA 0.981 54.078 53.050 0.078 0.000 0.765 399 N CB -0.591 37.928 38.487 0.054 0.000 0.902 399 N HN 0.233 nan 8.380 nan 0.000 0.551 400 V N -1.407 118.592 119.914 0.142 0.000 2.540 400 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 400 V C 0.351 176.579 176.094 0.222 0.000 1.035 400 V CA -1.064 61.335 62.300 0.165 0.000 0.873 400 V CB 2.055 33.970 31.823 0.154 0.000 0.992 400 V HN 0.434 nan 8.190 nan 0.000 0.428 401 H N 6.684 125.812 119.070 0.097 0.000 2.803 401 H HA 0.302 4.858 4.556 -0.000 0.000 0.330 401 H C -1.153 174.237 175.328 0.103 0.000 1.057 401 H CA 0.043 56.104 56.048 0.021 0.000 1.458 401 H CB 0.947 30.680 29.762 -0.048 0.000 1.470 401 H HN 0.930 nan 8.280 nan 0.000 0.560 402 W N 4.894 125.719 121.300 -0.791 0.000 3.031 402 W HA 0.440 5.100 4.660 -0.000 0.000 0.337 402 W C -1.636 174.465 176.519 -0.696 0.000 1.187 402 W CA -1.114 55.899 57.345 -0.553 0.000 1.166 402 W CB 1.042 30.349 29.460 -0.254 0.000 1.437 402 W HN 0.626 nan 8.180 nan 0.000 0.551 403 Q N 1.537 121.231 119.800 -0.176 0.000 2.421 403 Q HA 0.829 5.169 4.340 -0.000 0.000 0.280 403 Q C -1.572 174.437 176.000 0.016 0.000 1.085 403 Q CA -0.970 54.686 55.803 -0.244 0.000 0.807 403 Q CB 2.669 31.208 28.738 -0.332 0.000 1.405 403 Q HN 0.613 nan 8.270 nan 0.000 0.419 404 A N 1.446 124.255 122.820 -0.017 0.000 2.380 404 A HA 0.741 5.061 4.320 -0.000 0.000 0.315 404 A C -1.812 175.726 177.584 -0.076 0.000 1.101 404 A CA -0.710 51.394 52.037 0.112 0.000 0.771 404 A CB 1.125 20.282 19.000 0.261 0.000 1.287 404 A HN 0.667 nan 8.150 nan 0.000 0.436 405 Y N 0.852 121.234 120.300 0.137 0.000 2.345 405 Y HA 0.574 5.124 4.550 -0.000 0.000 0.331 405 Y C -0.275 175.691 175.900 0.110 0.000 0.959 405 Y CA -0.222 57.959 58.100 0.135 0.000 1.204 405 Y CB 1.440 39.967 38.460 0.113 0.000 1.135 405 Y HN 0.421 nan 8.280 nan 0.000 0.477 406 I N 3.874 124.629 120.570 0.307 0.000 2.439 406 I HA 0.228 4.397 4.170 -0.000 0.000 0.285 406 I C -0.764 175.485 176.117 0.219 0.000 1.021 406 I CA -0.770 60.673 61.300 0.238 0.000 1.091 406 I CB 1.696 39.843 38.000 0.245 0.000 1.242 406 I HN 0.642 nan 8.210 nan 0.000 0.439 407 D N 4.345 124.821 120.400 0.127 0.000 2.708 407 D HA -0.229 4.411 4.640 -0.000 0.000 0.236 407 D C 0.221 176.607 176.300 0.144 0.000 1.146 407 D CA 1.335 55.405 54.000 0.116 0.000 0.662 407 D CB -0.829 40.040 40.800 0.114 0.000 1.059 407 D HN 0.895 nan 8.370 nan 0.000 0.428 408 D N -1.790 118.721 120.400 0.185 0.000 2.870 408 D HA -0.202 4.438 4.640 -0.000 0.000 0.228 408 D C -1.019 175.392 176.300 0.185 0.000 1.147 408 D CA 0.940 55.102 54.000 0.270 0.000 0.757 408 D CB -0.553 40.387 40.800 0.234 0.000 1.091 408 D HN 0.283 nan 8.370 nan 0.000 0.429 409 V N 0.856 120.841 119.914 0.120 0.000 2.588 409 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 409 V C 0.403 176.348 176.094 -0.249 0.000 1.042 409 V CA -0.947 61.288 62.300 -0.108 0.000 0.877 409 V CB 2.080 33.742 31.823 -0.268 0.000 0.996 409 V HN 0.219 nan 8.190 nan 0.000 0.425 410 L N 5.181 126.236 121.223 -0.280 0.000 2.319 410 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 410 L C -1.336 175.276 176.870 -0.431 0.000 1.099 410 L CA -0.044 54.575 54.840 -0.368 0.000 0.828 410 L CB 0.584 42.523 42.059 -0.199 0.000 1.150 410 L HN 0.622 nan 8.230 nan 0.000 0.442 411 Y N 2.714 122.897 120.300 -0.194 0.000 2.524 411 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 411 Y C 0.144 175.920 175.900 -0.207 0.000 1.012 411 Y CA -0.521 57.505 58.100 -0.124 0.000 1.068 411 Y CB 2.286 40.689 38.460 -0.094 0.000 1.249 411 Y HN 0.477 nan 8.280 nan 0.000 0.468 412 S N 0.556 116.264 115.700 0.014 0.000 2.536 412 S HA 0.297 4.767 4.470 -0.000 0.000 0.271 412 S C 0.167 174.649 174.600 -0.197 0.000 1.134 412 S CA -0.623 57.467 58.200 -0.183 0.000 0.897 412 S CB 1.356 64.505 63.200 -0.084 0.000 1.094 412 S HN 0.838 nan 8.310 nan 0.000 0.473 413 E N 1.778 121.729 120.200 -0.416 0.000 2.072 413 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 413 E C -0.119 176.397 176.600 -0.140 0.000 0.985 413 E CA 1.013 57.231 56.400 -0.304 0.000 0.801 413 E CB 0.192 29.633 29.700 -0.432 0.000 0.750 413 E HN 0.462 nan 8.360 nan 0.000 0.452 414 K N 0.278 120.614 120.400 -0.108 0.000 2.375 414 K HA 0.146 4.466 4.320 -0.000 0.000 0.249 414 K C -1.019 175.590 176.600 0.014 0.000 0.942 414 K CA -0.610 55.659 56.287 -0.029 0.000 0.806 414 K CB 1.720 34.205 32.500 -0.025 0.000 1.227 414 K HN -0.214 nan 8.250 nan 0.000 0.430 415 D N 2.608 123.037 120.400 0.047 0.000 2.994 415 D HA 0.005 4.645 4.640 -0.000 0.000 0.240 415 D C -0.512 175.808 176.300 0.033 0.000 1.195 415 D CA -0.116 53.944 54.000 0.100 0.000 0.957 415 D CB -0.575 40.304 40.800 0.133 0.000 1.105 415 D HN 0.493 nan 8.370 nan 0.000 0.477 416 N N -0.432 118.253 118.700 -0.025 0.000 2.322 416 N HA 0.031 4.771 4.740 -0.000 0.000 0.270 416 N C 0.930 176.381 175.510 -0.097 0.000 1.286 416 N CA -0.322 52.694 53.050 -0.057 0.000 0.948 416 N CB 0.322 38.766 38.487 -0.071 0.000 1.164 416 N HN -0.159 nan 8.380 nan 0.000 0.551 417 E N -0.809 119.334 120.200 -0.095 0.000 2.152 417 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 417 E C 1.287 177.801 176.600 -0.144 0.000 0.983 417 E CA 0.972 57.320 56.400 -0.086 0.000 0.818 417 E CB -0.224 29.444 29.700 -0.053 0.000 0.758 417 E HN 0.599 nan 8.360 nan 0.000 0.467 418 E N 0.612 120.657 120.200 -0.258 0.000 2.012 418 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 418 E C 1.943 178.329 176.600 -0.357 0.000 1.007 418 E CA 0.798 56.976 56.400 -0.369 0.000 0.816 418 E CB -0.372 28.852 29.700 -0.794 0.000 0.762 418 E HN 0.183 nan 8.360 nan 0.000 0.451 419 I N 1.137 121.407 120.570 -0.500 0.000 2.163 419 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 419 I C 1.578 177.443 176.117 -0.420 0.000 1.085 419 I CA 1.688 62.703 61.300 -0.475 0.000 1.347 419 I CB -0.148 37.488 38.000 -0.607 0.000 1.044 419 I HN 0.005 nan 8.210 nan 0.000 0.408 420 K N -0.352 119.871 120.400 -0.295 0.000 2.044 420 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 420 K C 2.381 178.984 176.600 0.005 0.000 1.049 420 K CA 1.893 58.130 56.287 -0.084 0.000 0.927 420 K CB -0.576 31.930 32.500 0.010 0.000 0.713 420 K HN 0.366 nan 8.250 nan 0.000 0.443 421 S N 0.102 115.804 115.700 0.004 0.000 2.383 421 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 421 S C 1.940 176.615 174.600 0.124 0.000 1.026 421 S CA 0.927 59.173 58.200 0.077 0.000 0.981 421 S CB -0.314 62.890 63.200 0.006 0.000 0.818 421 S HN 0.408 nan 8.310 nan 0.000 0.472 422 Y N 1.985 122.251 120.300 -0.057 0.000 2.163 422 Y HA 0.041 4.591 4.550 -0.000 0.000 0.288 422 Y C 2.424 178.332 175.900 0.012 0.000 1.136 422 Y CA 1.393 59.468 58.100 -0.042 0.000 1.147 422 Y CB -0.938 37.410 38.460 -0.186 0.000 0.987 422 Y HN 0.299 nan 8.280 nan 0.000 0.509 423 A N 0.593 123.497 122.820 0.141 0.000 2.024 423 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 423 A C 2.350 179.978 177.584 0.073 0.000 1.164 423 A CA 1.681 53.804 52.037 0.143 0.000 0.643 423 A CB -0.771 18.391 19.000 0.270 0.000 0.806 423 A HN 0.576 nan 8.150 nan 0.000 0.451 424 R N -1.237 119.315 120.500 0.088 0.000 2.056 424 R HA -0.129 4.211 4.340 -0.000 0.000 0.227 424 R C 1.901 178.215 176.300 0.022 0.000 1.149 424 R CA 1.589 57.734 56.100 0.074 0.000 0.937 424 R CB -0.449 29.927 30.300 0.127 0.000 0.835 424 R HN 0.572 nan 8.270 nan 0.000 0.430 425 H N -1.024 117.990 119.070 -0.094 0.000 2.541 425 H HA -0.012 4.544 4.556 -0.000 0.000 0.289 425 H C 0.946 176.183 175.328 -0.152 0.000 1.054 425 H CA 1.347 57.326 56.048 -0.115 0.000 1.250 425 H CB 0.203 29.907 29.762 -0.096 0.000 1.369 425 H HN 0.082 nan 8.280 nan 0.000 0.578 426 S N -0.066 115.573 115.700 -0.102 0.000 3.021 426 S HA 0.040 4.510 4.470 -0.000 0.000 0.252 426 S C -0.593 173.972 174.600 -0.058 0.000 0.996 426 S CA -0.223 57.906 58.200 -0.118 0.000 1.084 426 S CB -1.111 61.928 63.200 -0.268 0.000 1.021 426 S HN 0.747 nan 8.310 nan 0.000 0.566 427 N N 0.843 119.524 118.700 -0.031 0.000 2.843 427 N HA -0.168 4.572 4.740 -0.000 0.000 0.303 427 N C -0.300 175.225 175.510 0.025 0.000 1.092 427 N CA 0.506 53.556 53.050 0.002 0.000 0.802 427 N CB -1.193 37.289 38.487 -0.009 0.000 0.984 427 N HN 0.284 nan 8.380 nan 0.000 0.595 428 V N -2.716 117.238 119.914 0.066 0.000 3.049 428 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 428 V C -0.584 175.596 176.094 0.142 0.000 1.148 428 V CA -1.195 61.164 62.300 0.098 0.000 0.990 428 V CB 2.156 34.068 31.823 0.149 0.000 1.039 428 V HN 0.255 nan 8.190 nan 0.000 0.430 429 D N 1.556 122.012 120.400 0.094 0.000 2.348 429 D HA 0.713 5.353 4.640 -0.000 0.000 0.249 429 D C -0.731 175.640 176.300 0.117 0.000 1.110 429 D CA 0.482 54.514 54.000 0.054 0.000 0.967 429 D CB 1.229 42.005 40.800 -0.039 0.000 1.139 429 D HN 0.883 nan 8.370 nan 0.000 0.466 430 Y N -2.446 117.816 120.300 -0.063 0.000 2.625 430 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 430 Y C -0.989 174.837 175.900 -0.124 0.000 1.123 430 Y CA -1.338 56.691 58.100 -0.118 0.000 1.046 430 Y CB 1.265 39.678 38.460 -0.078 0.000 1.299 430 Y HN 0.100 nan 8.280 nan 0.000 0.464 431 R N 1.283 121.748 120.500 -0.059 0.000 2.670 431 R HA 0.704 5.044 4.340 -0.000 0.000 0.289 431 R C -1.354 175.026 176.300 0.133 0.000 0.965 431 R CA -1.305 54.758 56.100 -0.063 0.000 0.899 431 R CB 2.671 32.903 30.300 -0.112 0.000 1.173 431 R HN 0.750 nan 8.270 nan 0.000 0.456 432 V N -0.107 119.868 119.914 0.103 0.000 2.407 432 V HA 0.533 4.653 4.120 -0.000 0.000 0.278 432 V C -0.423 175.725 176.094 0.091 0.000 1.037 432 V CA -0.480 61.889 62.300 0.114 0.000 0.900 432 V CB 1.338 33.212 31.823 0.086 0.000 0.983 432 V HN 0.768 nan 8.190 nan 0.000 0.459 433 E N 7.436 127.675 120.200 0.065 0.000 2.373 433 E HA 0.479 4.829 4.350 -0.000 0.000 0.251 433 E C -2.039 174.537 176.600 -0.040 0.000 0.923 433 E CA -2.073 54.339 56.400 0.019 0.000 0.798 433 E CB 2.289 31.988 29.700 -0.001 0.000 1.303 433 E HN 0.474 nan 8.360 nan 0.000 0.412 434 P HA -0.142 nan 4.420 nan 0.000 0.216 434 P C 0.373 177.654 177.300 -0.032 0.000 1.150 434 P CA 0.857 63.936 63.100 -0.035 0.000 0.837 434 P CB 0.366 32.055 31.700 -0.017 0.000 0.786 435 N N -0.451 118.232 118.700 -0.028 0.000 2.455 435 N HA 0.033 4.773 4.740 -0.000 0.000 0.258 435 N C 1.168 176.661 175.510 -0.028 0.000 1.158 435 N CA -0.276 52.764 53.050 -0.017 0.000 0.893 435 N CB -0.927 37.549 38.487 -0.018 0.000 1.173 435 N HN -0.107 nan 8.380 nan 0.000 0.503 436 L N 0.623 121.822 121.223 -0.040 0.000 2.012 436 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 436 L C 2.189 179.121 176.870 0.103 0.000 1.073 436 L CA 1.945 56.757 54.840 -0.047 0.000 0.748 436 L CB -1.142 40.842 42.059 -0.125 0.000 0.891 436 L HN 0.370 nan 8.230 nan 0.000 0.431 437 S N -1.571 114.277 115.700 0.246 0.000 2.440 437 S HA -0.279 4.191 4.470 -0.000 0.000 0.240 437 S C 1.887 176.529 174.600 0.070 0.000 1.014 437 S CA 1.456 59.806 58.200 0.250 0.000 0.980 437 S CB -0.618 62.726 63.200 0.240 0.000 0.775 437 S HN 0.667 nan 8.310 nan 0.000 0.499 438 E N 0.464 120.684 120.200 0.034 0.000 2.122 438 E HA 0.089 4.439 4.350 -0.000 0.000 0.190 438 E C 1.866 178.448 176.600 -0.029 0.000 0.977 438 E CA 0.495 56.892 56.400 -0.004 0.000 0.820 438 E CB -0.258 29.436 29.700 -0.010 0.000 0.770 438 E HN 0.431 nan 8.360 nan 0.000 0.462 439 L N 0.027 121.217 121.223 -0.054 0.000 2.093 439 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 439 L C 1.988 178.815 176.870 -0.072 0.000 1.085 439 L CA 1.304 56.086 54.840 -0.097 0.000 0.755 439 L CB -0.257 41.676 42.059 -0.210 0.000 0.904 439 L HN 0.076 nan 8.230 nan 0.000 0.435 440 V N -1.352 118.539 119.914 -0.038 0.000 2.379 440 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 440 V C 2.445 178.508 176.094 -0.051 0.000 1.044 440 V CA 1.667 63.950 62.300 -0.029 0.000 1.036 440 V CB -0.306 31.519 31.823 0.004 0.000 0.664 440 V HN 0.453 nan 8.190 nan 0.000 0.453 441 S N -0.416 115.255 115.700 -0.049 0.000 2.447 441 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 441 S C 1.920 176.495 174.600 -0.041 0.000 1.006 441 S CA 1.506 59.674 58.200 -0.053 0.000 0.957 441 S CB -0.157 63.017 63.200 -0.043 0.000 0.773 441 S HN 0.586 nan 8.310 nan 0.000 0.507 442 K N 0.637 121.015 120.400 -0.037 0.000 2.284 442 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 442 K C 1.156 177.738 176.600 -0.029 0.000 1.048 442 K CA 0.817 57.086 56.287 -0.030 0.000 0.987 442 K CB 0.169 32.651 32.500 -0.029 0.000 0.800 442 K HN 0.226 nan 8.250 nan 0.000 0.486 443 M N 0.178 119.758 119.600 -0.033 0.000 2.621 443 M HA 0.270 4.750 4.480 -0.000 0.000 0.421 443 M C -0.032 176.252 176.300 -0.028 0.000 1.180 443 M CA -0.056 55.228 55.300 -0.026 0.000 0.875 443 M CB 1.832 34.421 32.600 -0.019 0.000 1.572 443 M HN 0.250 nan 8.290 nan 0.000 0.541 444 G N 1.414 110.191 108.800 -0.039 0.000 2.877 444 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.279 444 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.279 444 G C -0.507 174.376 174.900 -0.028 0.000 1.431 444 G CA 0.013 45.086 45.100 -0.045 0.000 0.883 444 G HN 0.347 nan 8.290 nan 0.000 0.547 445 T N -2.105 112.430 114.554 -0.032 0.000 2.923 445 T HA 0.618 4.968 4.350 -0.000 0.000 0.311 445 T C 1.414 176.089 174.700 -0.041 0.000 1.183 445 T CA 0.889 62.990 62.100 0.002 0.000 1.020 445 T CB 1.354 70.248 68.868 0.045 0.000 1.165 445 T HN 1.107 nan 8.240 nan 0.000 0.482 446 T N 3.100 117.612 114.554 -0.071 0.000 2.881 446 T HA 0.082 4.432 4.350 -0.000 0.000 0.270 446 T C 0.497 175.101 174.700 -0.159 0.000 1.068 446 T CA 1.373 63.343 62.100 -0.216 0.000 1.131 446 T CB -0.382 68.163 68.868 -0.538 0.000 0.871 446 T HN 0.809 nan 8.240 nan 0.000 0.479 447 K N -0.815 119.565 120.400 -0.035 0.000 2.736 447 K HA 0.482 4.802 4.320 -0.000 0.000 0.290 447 K C -2.247 174.445 176.600 0.154 0.000 1.033 447 K CA -0.927 55.358 56.287 -0.003 0.000 0.852 447 K CB 0.494 32.939 32.500 -0.091 0.000 1.494 447 K HN -0.021 nan 8.250 nan 0.000 0.378 448 L N 1.391 122.662 121.223 0.080 0.000 2.354 448 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 448 L C -1.129 175.797 176.870 0.094 0.000 1.005 448 L CA -1.165 53.748 54.840 0.121 0.000 0.819 448 L CB 2.012 44.065 42.059 -0.010 0.000 1.311 448 L HN 0.632 nan 8.230 nan 0.000 0.423 449 L N 2.679 123.977 121.223 0.126 0.000 2.470 449 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 449 L C -1.720 175.185 176.870 0.058 0.000 0.964 449 L CA -0.547 54.322 54.840 0.048 0.000 0.839 449 L CB 1.941 44.014 42.059 0.023 0.000 1.276 449 L HN 0.385 nan 8.230 nan 0.000 0.403 450 L N 5.462 126.734 121.223 0.082 0.000 2.325 450 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 450 L C -0.528 176.462 176.870 0.200 0.000 1.023 450 L CA -0.345 54.586 54.840 0.153 0.000 0.811 450 L CB 1.685 43.825 42.059 0.134 0.000 1.249 450 L HN 0.523 nan 8.230 nan 0.000 0.431 451 I N 2.036 122.768 120.570 0.269 0.000 2.498 451 I HA 0.771 4.941 4.170 -0.000 0.000 0.290 451 I C -1.052 175.172 176.117 0.177 0.000 1.032 451 I CA 0.264 61.716 61.300 0.253 0.000 1.073 451 I CB 1.477 39.620 38.000 0.239 0.000 1.251 451 I HN 0.661 nan 8.210 nan 0.000 0.426 452 D N 3.150 123.633 120.400 0.138 0.000 2.809 452 D HA 0.202 4.842 4.640 -0.000 0.000 0.336 452 D C -1.192 175.148 176.300 0.067 0.000 1.367 452 D CA -0.044 54.012 54.000 0.092 0.000 0.815 452 D CB 1.854 42.713 40.800 0.097 0.000 1.381 452 D HN 0.660 nan 8.370 nan 0.000 0.471 453 T N -0.515 114.068 114.554 0.048 0.000 2.946 453 T HA 0.217 4.567 4.350 -0.000 0.000 0.311 453 T C -1.822 172.902 174.700 0.040 0.000 1.063 453 T CA -0.625 61.495 62.100 0.034 0.000 1.139 453 T CB 0.980 69.865 68.868 0.028 0.000 0.994 453 T HN 0.105 nan 8.240 nan 0.000 0.547 454 P HA -0.082 nan 4.420 nan 0.000 0.221 454 P C 1.354 178.678 177.300 0.040 0.000 1.145 454 P CA 0.820 63.942 63.100 0.036 0.000 0.795 454 P CB 0.148 31.863 31.700 0.025 0.000 0.775 455 E N 0.067 120.288 120.200 0.035 0.000 2.006 455 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 455 E C 2.185 178.810 176.600 0.041 0.000 0.993 455 E CA 1.367 57.787 56.400 0.034 0.000 0.808 455 E CB -0.545 29.172 29.700 0.028 0.000 0.764 455 E HN -0.083 nan 8.360 nan 0.000 0.449 456 R N -0.731 119.796 120.500 0.044 0.000 2.148 456 R HA -0.044 4.296 4.340 -0.000 0.000 0.227 456 R C 2.170 178.506 176.300 0.061 0.000 1.103 456 R CA 0.662 56.793 56.100 0.051 0.000 0.983 456 R CB -0.206 30.125 30.300 0.052 0.000 0.874 456 R HN 0.206 nan 8.270 nan 0.000 0.451 457 L N 0.946 122.208 121.223 0.065 0.000 2.017 457 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 457 L C 1.438 178.348 176.870 0.067 0.000 1.073 457 L CA 1.849 56.733 54.840 0.073 0.000 0.745 457 L CB -0.477 41.630 42.059 0.080 0.000 0.894 457 L HN 0.133 nan 8.230 nan 0.000 0.432 458 D N -0.597 119.839 120.400 0.060 0.000 2.149 458 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 458 D C 2.100 178.434 176.300 0.056 0.000 0.990 458 D CA 1.143 55.177 54.000 0.057 0.000 0.839 458 D CB 0.007 40.837 40.800 0.050 0.000 0.948 458 D HN 0.464 nan 8.370 nan 0.000 0.460 459 E N 0.212 120.445 120.200 0.055 0.000 2.031 459 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 459 E C 2.384 179.024 176.600 0.067 0.000 0.994 459 E CA 0.496 56.929 56.400 0.055 0.000 0.800 459 E CB -0.137 29.593 29.700 0.050 0.000 0.752 459 E HN 0.248 nan 8.360 nan 0.000 0.447 460 L N 1.216 122.484 121.223 0.075 0.000 2.083 460 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 460 L C 2.688 179.611 176.870 0.089 0.000 1.083 460 L CA 1.170 56.066 54.840 0.093 0.000 0.752 460 L CB -0.457 41.658 42.059 0.095 0.000 0.899 460 L HN 0.100 nan 8.230 nan 0.000 0.433 461 K N 0.621 121.065 120.400 0.074 0.000 2.032 461 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 461 K C 2.047 178.688 176.600 0.068 0.000 1.048 461 K CA 1.993 58.321 56.287 0.069 0.000 0.927 461 K CB -0.096 32.445 32.500 0.068 0.000 0.712 461 K HN 0.309 nan 8.250 nan 0.000 0.441 462 E N 0.951 121.188 120.200 0.062 0.000 2.038 462 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 462 E C 2.158 178.787 176.600 0.049 0.000 1.000 462 E CA 1.859 58.290 56.400 0.051 0.000 0.803 462 E CB -0.300 29.428 29.700 0.047 0.000 0.750 462 E HN 0.590 nan 8.360 nan 0.000 0.448 463 I N -1.335 119.276 120.570 0.067 0.000 2.546 463 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 463 I C 2.045 178.195 176.117 0.055 0.000 1.163 463 I CA 0.918 62.265 61.300 0.078 0.000 1.457 463 I CB -0.151 37.930 38.000 0.135 0.000 1.092 463 I HN 0.108 nan 8.210 nan 0.000 0.434 464 L N 0.475 121.747 121.223 0.081 0.000 2.162 464 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 464 L C 2.848 179.763 176.870 0.075 0.000 1.086 464 L CA 1.122 56.014 54.840 0.087 0.000 0.778 464 L CB -0.444 41.692 42.059 0.127 0.000 0.928 464 L HN 0.324 nan 8.230 nan 0.000 0.446 465 S N -0.408 115.326 115.700 0.056 0.000 2.368 465 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 465 S C 1.871 176.473 174.600 0.005 0.000 1.030 465 S CA 1.185 59.415 58.200 0.050 0.000 0.999 465 S CB -0.043 63.189 63.200 0.053 0.000 0.844 465 S HN 0.337 nan 8.310 nan 0.000 0.459 466 E N 1.058 121.241 120.200 -0.028 0.000 2.012 466 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 466 E C 2.316 178.821 176.600 -0.158 0.000 1.007 466 E CA 1.245 57.605 56.400 -0.068 0.000 0.816 466 E CB -0.593 29.073 29.700 -0.058 0.000 0.762 466 E HN 0.380 nan 8.360 nan 0.000 0.451 467 R N 0.393 120.716 120.500 -0.295 0.000 2.103 467 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 467 R C 1.594 177.437 176.300 -0.762 0.000 1.142 467 R CA 1.460 57.180 56.100 -0.634 0.000 0.960 467 R CB -0.437 29.213 30.300 -1.083 0.000 0.858 467 R HN 0.135 nan 8.270 nan 0.000 0.439 468 F N -0.186 119.660 119.950 -0.174 0.000 2.668 468 F HA 0.384 4.911 4.527 -0.000 0.000 0.301 468 F C 1.396 177.147 175.800 -0.082 0.000 1.106 468 F CA -0.457 57.462 58.000 -0.135 0.000 1.289 468 F CB 0.183 39.087 39.000 -0.161 0.000 1.006 468 F HN -0.040 nan 8.300 nan 0.000 0.535 469 K N 0.571 120.995 120.400 0.041 0.000 2.281 469 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 469 K C 0.885 177.503 176.600 0.030 0.000 1.046 469 K CA 1.534 57.842 56.287 0.035 0.000 0.938 469 K CB 0.026 32.530 32.500 0.007 0.000 0.737 469 K HN 0.144 nan 8.250 nan 0.000 0.458 470 D N -0.645 119.769 120.400 0.023 0.000 2.323 470 D HA -0.079 4.560 4.640 -0.000 0.000 0.209 470 D C 1.366 177.682 176.300 0.027 0.000 0.973 470 D CA 0.977 54.986 54.000 0.017 0.000 0.874 470 D CB 0.616 41.417 40.800 0.001 0.000 0.930 470 D HN 0.243 nan 8.370 nan 0.000 0.521 471 V N -3.629 116.315 119.914 0.051 0.000 3.411 471 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 471 V C 0.324 176.428 176.094 0.017 0.000 1.543 471 V CA -0.347 61.973 62.300 0.033 0.000 1.028 471 V CB 0.754 32.603 31.823 0.043 0.000 0.840 471 V HN -0.142 nan 8.190 nan 0.000 0.435 472 V N 0.635 120.571 119.914 0.036 0.000 3.188 472 V HA 0.651 4.771 4.120 -0.000 0.000 0.305 472 V C -1.439 174.679 176.094 0.041 0.000 1.232 472 V CA -0.741 61.567 62.300 0.013 0.000 1.043 472 V CB 2.834 34.637 31.823 -0.034 0.000 1.068 472 V HN 0.503 nan 8.190 nan 0.000 0.439 473 K N 2.301 122.731 120.400 0.050 0.000 2.274 473 K HA 0.748 5.068 4.320 -0.000 0.000 0.262 473 K C -1.212 175.479 176.600 0.152 0.000 0.961 473 K CA -0.437 55.914 56.287 0.105 0.000 0.833 473 K CB 1.744 34.312 32.500 0.112 0.000 1.102 473 K HN 0.681 nan 8.250 nan 0.000 0.436 474 V N 2.704 122.716 119.914 0.163 0.000 2.444 474 V HA 0.866 4.986 4.120 -0.000 0.000 0.294 474 V C -1.022 175.200 176.094 0.213 0.000 1.022 474 V CA -0.639 61.730 62.300 0.115 0.000 0.850 474 V CB 0.364 32.223 31.823 0.061 0.000 0.992 474 V HN 0.736 nan 8.190 nan 0.000 0.426 475 F N 1.915 121.882 119.950 0.028 0.000 2.668 475 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 475 F C -0.786 175.039 175.800 0.041 0.000 1.117 475 F CA -1.293 56.724 58.000 0.029 0.000 0.951 475 F CB 1.783 40.792 39.000 0.015 0.000 1.323 475 F HN 0.272 nan 8.300 nan 0.000 0.451 476 K N 1.816 122.307 120.400 0.152 0.000 2.284 476 K HA 0.217 4.537 4.320 -0.000 0.000 0.287 476 K C 0.700 177.387 176.600 0.146 0.000 1.081 476 K CA 0.439 56.773 56.287 0.078 0.000 0.910 476 K CB 1.408 33.972 32.500 0.107 0.000 1.088 476 K HN 0.902 nan 8.250 nan 0.000 0.478 477 S N 2.446 118.155 115.700 0.016 0.000 2.446 477 S HA 0.105 4.575 4.470 -0.000 0.000 0.225 477 S C 0.299 174.617 174.600 -0.469 0.000 1.016 477 S CA 0.284 58.450 58.200 -0.058 0.000 0.943 477 S CB -0.007 63.185 63.200 -0.012 0.000 0.786 477 S HN 0.402 nan 8.310 nan 0.000 0.508 478 F N -0.341 119.701 119.950 0.153 0.000 2.693 478 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 478 F C -2.402 173.368 175.800 -0.050 0.000 1.129 478 F CA -2.216 55.790 58.000 0.010 0.000 0.948 478 F CB 0.791 39.707 39.000 -0.140 0.000 1.315 478 F HN -0.284 nan 8.300 nan 0.000 0.447 479 P HA -0.192 nan 4.420 nan 0.000 0.219 479 P C 0.951 178.259 177.300 0.013 0.000 1.151 479 P CA 2.696 65.826 63.100 0.050 0.000 0.850 479 P CB 0.038 31.746 31.700 0.013 0.000 0.784 480 T N -7.683 106.825 114.554 -0.077 0.000 3.084 480 T HA 0.150 4.500 4.350 -0.000 0.000 0.270 480 T C -0.202 174.624 174.700 0.210 0.000 1.008 480 T CA -0.294 61.792 62.100 -0.022 0.000 0.900 480 T CB -0.258 68.541 68.868 -0.114 0.000 1.084 480 T HN -0.159 nan 8.240 nan 0.000 0.538 481 Y N 1.254 121.647 120.300 0.155 0.000 2.338 481 Y HA 0.613 5.163 4.550 -0.000 0.000 0.328 481 Y C -0.438 175.485 175.900 0.039 0.000 0.965 481 Y CA -2.782 55.403 58.100 0.143 0.000 1.208 481 Y CB 1.158 39.774 38.460 0.261 0.000 1.132 481 Y HN 0.193 nan 8.280 nan 0.000 0.469 482 L N 4.438 125.752 121.223 0.151 0.000 2.287 482 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 482 L C -0.426 176.372 176.870 -0.121 0.000 1.022 482 L CA -0.359 54.475 54.840 -0.008 0.000 0.814 482 L CB 1.062 43.139 42.059 0.031 0.000 1.217 482 L HN 0.652 nan 8.230 nan 0.000 0.420 483 E N 5.432 125.399 120.200 -0.388 0.000 2.202 483 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 483 E C -1.090 175.298 176.600 -0.353 0.000 0.951 483 E CA -0.732 55.404 56.400 -0.440 0.000 0.813 483 E CB 2.882 32.139 29.700 -0.738 0.000 1.151 483 E HN 0.492 nan 8.360 nan 0.000 0.398 484 I N 2.573 123.036 120.570 -0.178 0.000 2.439 484 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 484 I C -0.464 175.618 176.117 -0.059 0.000 1.021 484 I CA -0.914 60.327 61.300 -0.099 0.000 1.091 484 I CB 1.487 39.419 38.000 -0.115 0.000 1.242 484 I HN 0.261 nan 8.210 nan 0.000 0.439 485 V N 3.562 123.479 119.914 0.005 0.000 3.102 485 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 485 V C -2.845 173.246 176.094 -0.006 0.000 1.135 485 V CA -2.853 59.453 62.300 0.011 0.000 1.022 485 V CB 1.775 33.652 31.823 0.091 0.000 1.056 485 V HN 0.367 nan 8.190 nan 0.000 0.436 486 P HA 0.107 nan 4.420 nan 0.000 0.265 486 P C 0.343 177.623 177.300 -0.033 0.000 1.187 486 P CA 0.207 63.280 63.100 -0.045 0.000 0.766 486 P CB 0.569 32.231 31.700 -0.063 0.000 0.820 487 K N 4.302 124.685 120.400 -0.029 0.000 1.986 487 K HA -0.225 4.095 4.320 -0.000 0.000 0.230 487 K C 0.586 177.161 176.600 -0.040 0.000 1.048 487 K CA 2.289 58.563 56.287 -0.021 0.000 1.008 487 K CB -0.841 31.649 32.500 -0.016 0.000 0.737 487 K HN 0.703 nan 8.250 nan 0.000 0.447 488 N N 0.047 118.717 118.700 -0.051 0.000 3.044 488 N HA 0.293 5.033 4.740 -0.000 0.000 0.254 488 N C -1.152 174.298 175.510 -0.100 0.000 1.253 488 N CA -0.577 52.429 53.050 -0.073 0.000 0.944 488 N CB 0.881 39.340 38.487 -0.047 0.000 1.217 488 N HN 0.075 nan 8.380 nan 0.000 0.498 489 V N -1.177 118.657 119.914 -0.134 0.000 2.789 489 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 489 V C -1.379 174.577 176.094 -0.230 0.000 1.073 489 V CA -0.750 61.463 62.300 -0.146 0.000 0.921 489 V CB 1.689 33.449 31.823 -0.106 0.000 1.009 489 V HN 0.641 nan 8.190 nan 0.000 0.426 490 D N 1.433 121.685 120.400 -0.247 0.000 2.710 490 D HA 0.338 4.978 4.640 -0.000 0.000 0.276 490 D C 0.238 176.438 176.300 -0.168 0.000 1.267 490 D CA -0.726 53.060 54.000 -0.357 0.000 0.772 490 D CB 1.494 41.750 40.800 -0.906 0.000 1.299 490 D HN 0.351 nan 8.370 nan 0.000 0.421 491 K N -0.089 120.258 120.400 -0.090 0.000 2.103 491 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 491 K C 1.946 178.588 176.600 0.070 0.000 1.048 491 K CA 1.617 57.922 56.287 0.030 0.000 0.930 491 K CB -0.409 32.135 32.500 0.074 0.000 0.716 491 K HN 0.533 nan 8.250 nan 0.000 0.444 492 G N 1.776 110.635 108.800 0.098 0.000 2.421 492 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 492 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 492 G C 1.309 176.267 174.900 0.097 0.000 1.171 492 G CA 0.623 45.808 45.100 0.142 0.000 0.775 492 G HN 0.209 nan 8.290 nan 0.000 0.543 493 K N 0.536 120.960 120.400 0.039 0.000 2.147 493 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 493 K C 2.879 179.523 176.600 0.073 0.000 1.049 493 K CA 0.906 57.218 56.287 0.041 0.000 0.936 493 K CB -0.146 32.342 32.500 -0.020 0.000 0.722 493 K HN 0.284 nan 8.250 nan 0.000 0.446 494 A N 1.182 124.031 122.820 0.048 0.000 1.929 494 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 494 A C 2.042 179.724 177.584 0.163 0.000 1.176 494 A CA 0.911 52.990 52.037 0.071 0.000 0.628 494 A CB -0.355 18.670 19.000 0.041 0.000 0.816 494 A HN 0.218 nan 8.150 nan 0.000 0.444 495 L N -0.151 121.159 121.223 0.146 0.000 2.093 495 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 495 L C 2.385 179.349 176.870 0.156 0.000 1.085 495 L CA 2.070 57.009 54.840 0.164 0.000 0.755 495 L CB -0.540 41.611 42.059 0.152 0.000 0.904 495 L HN 0.448 nan 8.230 nan 0.000 0.435 496 R N -1.315 119.271 120.500 0.143 0.000 2.081 496 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 496 R C 2.372 178.728 176.300 0.094 0.000 1.131 496 R CA 1.881 58.046 56.100 0.109 0.000 0.960 496 R CB -0.618 29.742 30.300 0.101 0.000 0.856 496 R HN 0.425 nan 8.270 nan 0.000 0.436 497 F N 1.216 121.159 119.950 -0.011 0.000 2.095 497 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 497 F C 2.014 177.766 175.800 -0.080 0.000 1.104 497 F CA 1.533 59.512 58.000 -0.036 0.000 1.232 497 F CB -0.381 38.608 39.000 -0.019 0.000 0.987 497 F HN 0.093 nan 8.300 nan 0.000 0.475 498 L N 0.841 122.158 121.223 0.157 0.000 2.131 498 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 498 L C 2.550 179.211 176.870 -0.348 0.000 1.092 498 L CA 1.747 56.565 54.840 -0.037 0.000 0.759 498 L CB -0.873 41.242 42.059 0.095 0.000 0.903 498 L HN 0.174 nan 8.230 nan 0.000 0.435 499 R N -0.788 119.580 120.500 -0.221 0.000 2.073 499 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 499 R C 2.185 178.273 176.300 -0.353 0.000 1.134 499 R CA 1.486 57.413 56.100 -0.288 0.000 0.952 499 R CB -0.188 30.131 30.300 0.031 0.000 0.850 499 R HN 0.363 nan 8.270 nan 0.000 0.433 500 E N 0.168 120.202 120.200 -0.276 0.000 2.150 500 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 500 E C 1.994 178.373 176.600 -0.369 0.000 0.985 500 E CA 0.617 56.851 56.400 -0.277 0.000 0.814 500 E CB -0.072 29.475 29.700 -0.256 0.000 0.752 500 E HN 0.198 nan 8.360 nan 0.000 0.466 501 R N 0.205 120.416 120.500 -0.481 0.000 2.066 501 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 501 R C 1.942 177.956 176.300 -0.476 0.000 1.131 501 R CA 1.034 56.854 56.100 -0.466 0.000 0.955 501 R CB -0.250 29.765 30.300 -0.476 0.000 0.851 501 R HN 0.121 nan 8.270 nan 0.000 0.432 502 M N 0.307 119.470 119.600 -0.729 0.000 2.541 502 M HA 0.065 4.545 4.480 -0.000 0.000 0.252 502 M C 0.257 176.076 176.300 -0.802 0.000 1.125 502 M CA 0.563 55.251 55.300 -1.020 0.000 1.091 502 M CB -0.419 30.918 32.600 -2.105 0.000 1.420 502 M HN 0.321 nan 8.290 nan 0.000 0.486 503 N N -0.671 117.708 118.700 -0.535 0.000 2.815 503 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 503 N C -1.063 174.471 175.510 0.039 0.000 1.110 503 N CA -0.261 52.665 53.050 -0.206 0.000 0.699 503 N CB -0.793 37.625 38.487 -0.116 0.000 1.040 503 N HN 0.470 nan 8.380 nan 0.000 0.555 504 W N 1.190 122.415 121.300 -0.125 0.000 2.129 504 W HA 0.227 4.887 4.660 -0.000 0.000 0.349 504 W C 0.917 177.388 176.519 -0.079 0.000 1.279 504 W CA -0.855 56.422 57.345 -0.113 0.000 1.306 504 W CB 0.429 29.820 29.460 -0.115 0.000 1.140 504 W HN 0.102 nan 8.180 nan 0.000 0.613 505 K N 1.135 121.652 120.400 0.196 0.000 2.270 505 K HA 0.322 4.642 4.320 -0.000 0.000 0.255 505 K C 0.557 177.188 176.600 0.050 0.000 0.936 505 K CA -0.863 55.472 56.287 0.079 0.000 0.809 505 K CB 2.278 34.793 32.500 0.025 0.000 1.131 505 K HN 0.435 nan 8.250 nan 0.000 0.427 506 K N 2.295 122.720 120.400 0.042 0.000 2.059 506 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 506 K C 1.205 177.804 176.600 -0.001 0.000 1.050 506 K CA 2.093 58.398 56.287 0.030 0.000 0.927 506 K CB 0.031 32.546 32.500 0.025 0.000 0.714 506 K HN 0.823 nan 8.250 nan 0.000 0.447 507 E N 0.077 120.256 120.200 -0.035 0.000 2.219 507 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 507 E C 1.128 177.602 176.600 -0.210 0.000 0.998 507 E CA 1.645 57.986 56.400 -0.098 0.000 0.818 507 E CB 0.051 29.676 29.700 -0.124 0.000 0.741 507 E HN 0.588 nan 8.360 nan 0.000 0.477 508 E N -0.057 120.040 120.200 -0.172 0.000 2.465 508 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 508 E C 0.242 176.774 176.600 -0.114 0.000 1.028 508 E CA -0.112 56.144 56.400 -0.241 0.000 0.899 508 E CB 0.220 29.781 29.700 -0.232 0.000 1.032 508 E HN 0.122 nan 8.360 nan 0.000 0.468 509 I N 1.742 122.297 120.570 -0.026 0.000 2.377 509 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 509 I C -0.546 175.479 176.117 -0.153 0.000 0.987 509 I CA -1.312 59.902 61.300 -0.143 0.000 1.185 509 I CB 1.947 39.884 38.000 -0.106 0.000 1.341 509 I HN -0.104 nan 8.210 nan 0.000 0.455 510 V N 6.648 126.340 119.914 -0.370 0.000 2.459 510 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 510 V C -0.156 175.739 176.094 -0.332 0.000 1.029 510 V CA -0.712 61.302 62.300 -0.477 0.000 0.874 510 V CB 2.038 33.520 31.823 -0.569 0.000 0.985 510 V HN 0.543 nan 8.190 nan 0.000 0.438 511 V N 1.550 121.275 119.914 -0.314 0.000 2.588 511 V HA 0.703 4.823 4.120 -0.000 0.000 0.304 511 V C -1.132 174.894 176.094 -0.114 0.000 1.042 511 V CA -0.686 61.553 62.300 -0.103 0.000 0.877 511 V CB 1.596 33.477 31.823 0.097 0.000 0.996 511 V HN 0.559 nan 8.190 nan 0.000 0.425 512 F N 3.367 123.353 119.950 0.060 0.000 2.426 512 F HA 0.897 5.424 4.527 -0.000 0.000 0.348 512 F C 0.964 176.885 175.800 0.201 0.000 1.124 512 F CA 0.223 58.328 58.000 0.174 0.000 1.008 512 F CB 2.078 41.218 39.000 0.234 0.000 1.139 512 F HN 0.959 nan 8.300 nan 0.000 0.452 513 G N 1.371 110.388 108.800 0.362 0.000 3.222 513 G HA2 0.494 4.454 3.960 -0.000 0.000 0.263 513 G HA3 0.494 4.454 3.960 -0.000 0.000 0.263 513 G C -0.724 174.252 174.900 0.127 0.000 1.312 513 G CA -0.245 44.948 45.100 0.154 0.000 0.934 513 G HN 0.553 nan 8.290 nan 0.000 0.577 514 D N -2.318 118.092 120.400 0.018 0.000 2.456 514 D HA -0.037 4.603 4.640 -0.000 0.000 0.530 514 D C -0.353 175.936 176.300 -0.017 0.000 1.034 514 D CA -0.234 53.786 54.000 0.033 0.000 1.092 514 D CB -0.516 40.327 40.800 0.072 0.000 1.552 514 D HN 0.358 nan 8.370 nan 0.000 0.388 515 N N 0.339 118.999 118.700 -0.066 0.000 2.432 515 N HA 0.145 4.885 4.740 -0.000 0.000 0.292 515 N C 0.661 176.092 175.510 -0.131 0.000 1.193 515 N CA -0.632 52.377 53.050 -0.067 0.000 0.878 515 N CB 2.302 40.774 38.487 -0.024 0.000 1.252 515 N HN -0.116 nan 8.380 nan 0.000 0.520 516 E N 0.748 120.892 120.200 -0.094 0.000 2.150 516 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 516 E C 0.763 177.319 176.600 -0.073 0.000 0.985 516 E CA 1.193 57.517 56.400 -0.125 0.000 0.814 516 E CB -0.095 29.552 29.700 -0.088 0.000 0.752 516 E HN 0.538 nan 8.360 nan 0.000 0.466 517 N N 0.588 119.296 118.700 0.012 0.000 2.166 517 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 517 N C 1.116 176.704 175.510 0.129 0.000 1.019 517 N CA 0.967 54.096 53.050 0.132 0.000 0.856 517 N CB 0.071 38.588 38.487 0.051 0.000 0.993 517 N HN 0.079 nan 8.380 nan 0.000 0.426 518 D N 0.589 120.954 120.400 -0.058 0.000 2.317 518 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 518 D C 1.804 177.845 176.300 -0.431 0.000 0.966 518 D CA 0.157 54.047 54.000 -0.184 0.000 0.876 518 D CB -0.046 40.604 40.800 -0.250 0.000 0.927 518 D HN 0.130 nan 8.370 nan 0.000 0.519 519 L N -0.019 120.933 121.223 -0.453 0.000 2.127 519 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 519 L C 1.761 178.429 176.870 -0.336 0.000 1.089 519 L CA 1.293 55.804 54.840 -0.547 0.000 0.757 519 L CB -0.553 41.210 42.059 -0.494 0.000 0.899 519 L HN -0.080 nan 8.230 nan 0.000 0.434 520 F N -1.643 118.230 119.950 -0.128 0.000 2.293 520 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 520 F C 2.346 178.147 175.800 0.002 0.000 1.086 520 F CA 1.059 59.032 58.000 -0.045 0.000 1.375 520 F CB -0.548 38.424 39.000 -0.047 0.000 1.045 520 F HN 0.045 nan 8.300 nan 0.000 0.516 521 M N -1.622 118.070 119.600 0.152 0.000 2.349 521 M HA -0.112 4.368 4.480 -0.000 0.000 0.266 521 M C 2.059 178.505 176.300 0.243 0.000 1.076 521 M CA 1.185 56.582 55.300 0.161 0.000 1.126 521 M CB -0.499 32.175 32.600 0.124 0.000 1.392 521 M HN 0.151 nan 8.290 nan 0.000 0.440 522 F N 1.010 120.965 119.950 0.008 0.000 2.202 522 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 522 F C 2.233 178.020 175.800 -0.021 0.000 1.082 522 F CA 0.314 58.295 58.000 -0.032 0.000 1.313 522 F CB -0.077 38.889 39.000 -0.057 0.000 1.024 522 F HN 0.171 nan 8.300 nan 0.000 0.495 523 E N 0.042 120.361 120.200 0.198 0.000 2.418 523 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 523 E C 1.245 177.902 176.600 0.095 0.000 1.026 523 E CA 0.708 57.177 56.400 0.114 0.000 0.862 523 E CB -0.265 29.495 29.700 0.100 0.000 0.799 523 E HN 0.433 nan 8.360 nan 0.000 0.518 524 E N -0.155 120.113 120.200 0.113 0.000 2.501 524 E HA 0.282 4.632 4.350 -0.000 0.000 0.200 524 E C 0.051 176.695 176.600 0.073 0.000 1.016 524 E CA -0.184 56.273 56.400 0.094 0.000 0.921 524 E CB 0.776 30.544 29.700 0.114 0.000 1.034 524 E HN 0.073 nan 8.360 nan 0.000 0.468 525 A N -0.743 122.108 122.820 0.050 0.000 2.430 525 A HA 0.691 5.011 4.320 -0.000 0.000 0.300 525 A C 1.139 178.713 177.584 -0.017 0.000 1.124 525 A CA -0.130 51.910 52.037 0.006 0.000 0.766 525 A CB 1.326 20.308 19.000 -0.030 0.000 1.328 525 A HN 0.067 nan 8.150 nan 0.000 0.424 526 G N -0.722 108.085 108.800 0.011 0.000 2.426 526 G HA2 0.355 4.315 3.960 -0.000 0.000 0.214 526 G HA3 0.355 4.315 3.960 -0.000 0.000 0.214 526 G C 0.149 175.052 174.900 0.005 0.000 1.156 526 G CA 0.824 45.962 45.100 0.064 0.000 0.802 526 G HN 0.641 nan 8.290 nan 0.000 0.534 527 L N 0.529 121.661 121.223 -0.151 0.000 2.362 527 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 527 L C -0.758 175.830 176.870 -0.470 0.000 0.998 527 L CA -1.064 53.563 54.840 -0.355 0.000 0.820 527 L CB 1.998 43.652 42.059 -0.674 0.000 1.270 527 L HN -0.011 nan 8.230 nan 0.000 0.415 528 R N 4.370 124.540 120.500 -0.549 0.000 2.310 528 R HA 0.675 5.015 4.340 -0.000 0.000 0.324 528 R C -1.382 174.480 176.300 -0.730 0.000 0.955 528 R CA -0.755 54.815 56.100 -0.884 0.000 0.830 528 R CB 1.805 31.277 30.300 -1.378 0.000 1.154 528 R HN 0.406 nan 8.270 nan 0.000 0.458 529 V N 2.444 122.006 119.914 -0.587 0.000 2.384 529 V HA 0.564 4.684 4.120 -0.000 0.000 0.287 529 V C 0.012 176.127 176.094 0.034 0.000 1.020 529 V CA -0.838 61.251 62.300 -0.351 0.000 0.850 529 V CB 1.577 32.996 31.823 -0.673 0.000 0.987 529 V HN 0.868 nan 8.190 nan 0.000 0.436 530 A N 6.583 129.466 122.820 0.105 0.000 2.317 530 A HA 0.842 5.162 4.320 -0.000 0.000 0.327 530 A C -0.091 177.587 177.584 0.157 0.000 1.178 530 A CA -0.708 51.463 52.037 0.225 0.000 0.817 530 A CB 0.799 19.924 19.000 0.208 0.000 1.189 530 A HN 0.693 nan 8.150 nan 0.000 0.489 531 M N 1.240 120.940 119.600 0.167 0.000 2.240 531 M HA 0.106 4.586 4.480 -0.000 0.000 0.333 531 M C 1.257 177.602 176.300 0.076 0.000 1.110 531 M CA 0.057 55.435 55.300 0.129 0.000 1.173 531 M CB -0.115 32.559 32.600 0.124 0.000 1.458 531 M HN 0.999 nan 8.290 nan 0.000 0.458 532 E N 1.744 121.970 120.200 0.044 0.000 2.204 532 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 532 E C 1.093 177.707 176.600 0.023 0.000 0.990 532 E CA 1.244 57.654 56.400 0.018 0.000 0.821 532 E CB 0.169 29.861 29.700 -0.014 0.000 0.750 532 E HN 0.694 nan 8.360 nan 0.000 0.477 533 N N 0.281 119.000 118.700 0.031 0.000 2.398 533 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 533 N C 0.223 175.756 175.510 0.039 0.000 1.122 533 N CA 0.394 53.462 53.050 0.031 0.000 0.866 533 N CB 0.123 38.629 38.487 0.031 0.000 0.970 533 N HN 0.003 nan 8.380 nan 0.000 0.462 534 A N 2.021 124.870 122.820 0.047 0.000 2.406 534 A HA 0.375 4.695 4.320 -0.000 0.000 0.243 534 A C 0.935 178.538 177.584 0.032 0.000 1.082 534 A CA -0.717 51.347 52.037 0.045 0.000 0.786 534 A CB 0.055 19.092 19.000 0.062 0.000 1.029 534 A HN 0.442 nan 8.150 nan 0.000 0.495 535 I N -0.626 119.957 120.570 0.022 0.000 2.754 535 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 535 I C 1.467 177.592 176.117 0.014 0.000 1.166 535 I CA -0.242 61.067 61.300 0.014 0.000 1.417 535 I CB 0.449 38.450 38.000 0.003 0.000 1.382 535 I HN 0.889 nan 8.210 nan 0.000 0.588 536 E N 5.043 125.250 120.200 0.012 0.000 2.136 536 E HA -0.340 4.010 4.350 -0.000 0.000 0.202 536 E C 1.515 178.121 176.600 0.010 0.000 1.019 536 E CA 2.063 58.470 56.400 0.012 0.000 0.819 536 E CB -0.627 29.078 29.700 0.007 0.000 0.739 536 E HN 0.881 nan 8.360 nan 0.000 0.458 537 K N 0.844 121.244 120.400 -0.002 0.000 2.097 537 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 537 K C 2.265 178.867 176.600 0.004 0.000 1.049 537 K CA 1.322 57.602 56.287 -0.010 0.000 0.933 537 K CB 0.096 32.575 32.500 -0.035 0.000 0.717 537 K HN 0.062 nan 8.250 nan 0.000 0.442 538 V N 1.858 121.775 119.914 0.004 0.000 2.379 538 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 538 V C 2.213 178.396 176.094 0.148 0.000 1.044 538 V CA 1.510 63.834 62.300 0.041 0.000 1.036 538 V CB -0.328 31.483 31.823 -0.020 0.000 0.664 538 V HN 0.290 nan 8.190 nan 0.000 0.453 539 K N 0.345 120.797 120.400 0.088 0.000 2.063 539 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 539 K C 2.007 178.642 176.600 0.059 0.000 1.048 539 K CA 1.762 58.094 56.287 0.076 0.000 0.928 539 K CB -0.359 32.166 32.500 0.041 0.000 0.713 539 K HN 0.608 nan 8.250 nan 0.000 0.442 540 E N 0.416 120.644 120.200 0.045 0.000 2.150 540 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 540 E C 1.749 178.368 176.600 0.031 0.000 0.985 540 E CA 0.892 57.308 56.400 0.026 0.000 0.814 540 E CB -0.040 29.668 29.700 0.014 0.000 0.752 540 E HN 0.294 nan 8.360 nan 0.000 0.466 541 A N 1.479 124.349 122.820 0.083 0.000 2.218 541 A HA 0.029 4.348 4.320 -0.000 0.000 0.209 541 A C 1.321 178.922 177.584 0.029 0.000 1.168 541 A CA 0.140 52.240 52.037 0.105 0.000 0.804 541 A CB -0.055 19.069 19.000 0.207 0.000 0.834 541 A HN 0.228 nan 8.150 nan 0.000 0.482 542 S N -0.983 114.706 115.700 -0.018 0.000 2.693 542 S HA 0.326 4.796 4.470 -0.000 0.000 0.276 542 S C 0.131 174.595 174.600 -0.226 0.000 1.192 542 S CA -0.247 57.780 58.200 -0.289 0.000 0.994 542 S CB 1.044 64.148 63.200 -0.159 0.000 1.012 542 S HN 0.261 nan 8.310 nan 0.000 0.550 543 D N -0.027 120.198 120.400 -0.292 0.000 2.262 543 D HA 0.308 4.948 4.640 -0.000 0.000 0.212 543 D C 0.174 176.391 176.300 -0.140 0.000 0.964 543 D CA 0.919 54.803 54.000 -0.193 0.000 0.875 543 D CB 0.257 40.928 40.800 -0.214 0.000 0.996 543 D HN 0.483 nan 8.370 nan 0.000 0.497 544 I N 0.872 121.345 120.570 -0.160 0.000 2.619 544 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 544 I C -0.943 175.141 176.117 -0.055 0.000 1.100 544 I CA -0.917 60.329 61.300 -0.090 0.000 1.043 544 I CB 3.556 41.504 38.000 -0.086 0.000 1.239 544 I HN -0.341 nan 8.210 nan 0.000 0.420 545 V N 6.122 126.029 119.914 -0.012 0.000 2.313 545 V HA 0.387 4.507 4.120 -0.000 0.000 0.278 545 V C 0.159 176.266 176.094 0.021 0.000 1.017 545 V CA 0.199 62.508 62.300 0.015 0.000 0.823 545 V CB 1.392 33.223 31.823 0.013 0.000 1.010 545 V HN 0.912 nan 8.190 nan 0.000 0.443 546 T N 5.998 120.584 114.554 0.054 0.000 2.900 546 T HA 0.488 4.838 4.350 -0.000 0.000 0.326 546 T C 0.466 175.139 174.700 -0.045 0.000 1.145 546 T CA -0.270 61.857 62.100 0.045 0.000 0.963 546 T CB 0.397 69.375 68.868 0.183 0.000 1.512 546 T HN 0.610 nan 8.240 nan 0.000 0.552 547 L N 0.542 121.694 121.223 -0.119 0.000 2.490 547 L HA 0.334 4.674 4.340 -0.000 0.000 0.245 547 L C 1.174 178.023 176.870 -0.034 0.000 1.185 547 L CA -0.935 53.821 54.840 -0.140 0.000 0.813 547 L CB 0.002 41.922 42.059 -0.232 0.000 1.233 547 L HN 0.577 nan 8.230 nan 0.000 0.489 548 T N -0.098 114.435 114.554 -0.035 0.000 2.802 548 T HA -0.013 4.337 4.350 -0.000 0.000 0.305 548 T C 1.151 175.854 174.700 0.005 0.000 1.053 548 T CA 0.076 62.173 62.100 -0.005 0.000 1.058 548 T CB 0.249 69.110 68.868 -0.012 0.000 0.988 548 T HN 0.785 nan 8.240 nan 0.000 0.539 549 N N 1.043 119.753 118.700 0.016 0.000 2.459 549 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 549 N C 1.259 176.763 175.510 -0.010 0.000 1.046 549 N CA 0.724 53.779 53.050 0.009 0.000 0.904 549 N CB -0.135 38.365 38.487 0.022 0.000 0.964 549 N HN 0.512 nan 8.380 nan 0.000 0.444 550 N N -0.237 118.458 118.700 -0.009 0.000 2.376 550 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 550 N C -0.355 175.144 175.510 -0.019 0.000 1.024 550 N CA 0.466 53.507 53.050 -0.015 0.000 0.893 550 N CB 0.207 38.688 38.487 -0.010 0.000 0.980 550 N HN 0.272 nan 8.380 nan 0.000 0.439 551 D N -0.378 120.011 120.400 -0.018 0.000 2.529 551 D HA 0.171 4.811 4.640 -0.000 0.000 0.273 551 D C -0.274 176.017 176.300 -0.014 0.000 1.197 551 D CA -0.082 53.908 54.000 -0.017 0.000 1.070 551 D CB 0.836 41.618 40.800 -0.029 0.000 1.134 551 D HN -0.211 nan 8.370 nan 0.000 0.590 552 S N 0.038 115.740 115.700 0.002 0.000 3.700 552 S HA 0.252 4.722 4.470 -0.000 0.000 0.192 552 S C 1.423 176.046 174.600 0.039 0.000 1.430 552 S CA -0.611 57.588 58.200 -0.002 0.000 0.999 552 S CB 0.177 63.374 63.200 -0.005 0.000 1.411 552 S HN 0.550 nan 8.310 nan 0.000 0.491 553 G N 1.434 110.252 108.800 0.030 0.000 2.469 553 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 553 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 553 G C 1.363 176.349 174.900 0.143 0.000 1.150 553 G CA 0.984 46.133 45.100 0.081 0.000 0.763 553 G HN 0.523 nan 8.290 nan 0.000 0.561 554 V N 0.882 120.800 119.914 0.006 0.000 2.255 554 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 554 V C 3.116 179.166 176.094 -0.073 0.000 1.051 554 V CA 2.366 64.543 62.300 -0.205 0.000 1.018 554 V CB -0.775 30.752 31.823 -0.493 0.000 0.641 554 V HN 0.384 nan 8.190 nan 0.000 0.445 555 S N -1.607 114.061 115.700 -0.054 0.000 2.383 555 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 555 S C 1.821 176.473 174.600 0.087 0.000 1.030 555 S CA 1.772 59.966 58.200 -0.010 0.000 1.002 555 S CB -0.519 62.664 63.200 -0.028 0.000 0.829 555 S HN 0.658 nan 8.310 nan 0.000 0.467 556 Y N 1.749 122.066 120.300 0.028 0.000 2.151 556 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 556 Y C 2.153 178.104 175.900 0.085 0.000 1.166 556 Y CA 1.516 59.646 58.100 0.051 0.000 1.163 556 Y CB -0.167 38.326 38.460 0.054 0.000 0.974 556 Y HN 0.067 nan 8.280 nan 0.000 0.511 557 V N -1.194 118.907 119.914 0.311 0.000 2.599 557 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 557 V C 2.072 178.296 176.094 0.216 0.000 1.046 557 V CA 0.948 63.410 62.300 0.270 0.000 1.065 557 V CB -0.505 31.555 31.823 0.395 0.000 0.703 557 V HN 0.278 nan 8.190 nan 0.000 0.464 558 L N 0.530 121.898 121.223 0.241 0.000 2.127 558 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 558 L C 2.361 179.267 176.870 0.060 0.000 1.089 558 L CA 1.847 56.784 54.840 0.162 0.000 0.757 558 L CB -0.800 41.285 42.059 0.044 0.000 0.899 558 L HN 0.431 nan 8.230 nan 0.000 0.434 559 E N -1.276 118.931 120.200 0.012 0.000 2.347 559 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 559 E C 1.531 178.116 176.600 -0.025 0.000 1.008 559 E CA 0.408 56.790 56.400 -0.031 0.000 0.852 559 E CB 0.126 29.777 29.700 -0.080 0.000 0.783 559 E HN 0.400 nan 8.360 nan 0.000 0.505 560 R N 0.622 121.118 120.500 -0.007 0.000 2.373 560 R HA 0.148 4.488 4.340 -0.000 0.000 0.221 560 R C 1.142 177.470 176.300 0.047 0.000 0.893 560 R CA -0.086 56.014 56.100 -0.001 0.000 1.049 560 R CB -0.162 30.118 30.300 -0.034 0.000 1.119 560 R HN 0.161 nan 8.270 nan 0.000 0.535 561 I N 0.908 121.532 120.570 0.089 0.000 2.634 561 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 561 I C -0.196 176.025 176.117 0.175 0.000 1.124 561 I CA -0.168 61.207 61.300 0.126 0.000 1.417 561 I CB 0.556 38.633 38.000 0.129 0.000 1.396 561 I HN -0.182 nan 8.210 nan 0.000 0.571 562 S N 5.253 121.075 115.700 0.202 0.000 2.481 562 S HA 0.294 4.764 4.470 -0.000 0.000 0.282 562 S C 0.356 175.079 174.600 0.205 0.000 1.243 562 S CA -0.120 58.177 58.200 0.163 0.000 1.078 562 S CB -0.156 63.112 63.200 0.114 0.000 0.916 562 S HN 0.886 nan 8.310 nan 0.000 0.495 563 T N 0.920 115.569 114.554 0.159 0.000 2.889 563 T HA 0.299 4.649 4.350 -0.000 0.000 0.315 563 T C -0.507 174.259 174.700 0.111 0.000 1.291 563 T CA -0.668 61.540 62.100 0.180 0.000 1.028 563 T CB 1.793 70.855 68.868 0.324 0.000 1.235 563 T HN 0.469 nan 8.240 nan 0.000 0.491 564 D N 1.254 121.710 120.400 0.094 0.000 2.363 564 D HA 0.203 4.843 4.640 -0.000 0.000 0.214 564 D C 1.610 177.947 176.300 0.061 0.000 1.093 564 D CA 0.147 54.182 54.000 0.059 0.000 0.837 564 D CB -0.066 40.756 40.800 0.036 0.000 0.948 564 D HN 0.552 nan 8.370 nan 0.000 0.507 565 c N -0.043 118.611 118.600 0.091 0.000 2.448 565 c HA 0.089 4.659 4.570 -0.000 0.000 0.280 565 c C 2.020 176.125 174.090 0.025 0.000 1.398 565 c CA 0.309 56.678 56.329 0.066 0.000 1.774 565 c CB -0.933 41.635 42.510 0.097 0.000 1.888 565 c HN 0.447 nan 8.230 nan 0.000 0.519 566 L N 0.017 121.253 121.223 0.022 0.000 2.728 566 L HA 0.264 4.604 4.340 -0.000 0.000 0.238 566 L C -0.594 176.283 176.870 0.011 0.000 1.143 566 L CA 0.176 55.021 54.840 0.008 0.000 0.937 566 L CB -0.329 41.730 42.059 -0.001 0.000 1.225 566 L HN 0.228 nan 8.230 nan 0.000 0.507 567 D N 0.000 120.411 120.400 0.018 0.000 6.856 567 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 567 D CA 0.000 54.009 54.000 0.015 0.000 0.868 567 D CB 0.000 40.806 40.800 0.011 0.000 0.688 567 D HN 0.000 nan 8.370 nan 0.000 0.683