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 1pex_1_A DATA FIRST_RESID 274 DATA SEQUENCE TPDKcDPSLS LDAITSLRGE TMIFKDRFFW RLHPQQVDAE LFLTKSFWPE DATA SEQUENCE LPNRIDAAYE HPSHDLIFIF RGRKFWALNG YDILEGYPKK ISEXLGLPKE DATA SEQUENCE VKKISAAVHF EDTGKTLLFS GNQVWRYDDT NHIMDKDYPR LIEEDFPGIG DATA SEQUENCE DKVDAVYEKN GYIYFFNGPI QFEYSIWSNR IVRVMPANSI LWc 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 274 T HA 0.000 nan 4.350 nan 0.000 0.228 274 T C 0.000 174.399 174.700 -0.502 0.000 1.109 274 T CA 0.000 61.694 62.100 -0.676 0.000 1.349 274 T CB 0.000 68.638 68.868 -0.384 0.000 0.612 275 P HA 0.466 nan 4.420 nan 0.000 0.280 275 P C -0.884 176.408 177.300 -0.015 0.000 1.244 275 P CA -0.458 62.503 63.100 -0.232 0.000 0.784 275 P CB 0.597 32.181 31.700 -0.194 0.000 0.913 276 D N 1.944 122.393 120.400 0.081 0.000 2.313 276 D HA 0.006 4.646 4.640 -0.000 0.000 0.239 276 D C 1.029 177.438 176.300 0.182 0.000 1.142 276 D CA -0.242 53.831 54.000 0.121 0.000 0.847 276 D CB 0.928 41.753 40.800 0.041 0.000 1.082 276 D HN 0.303 nan 8.370 nan 0.000 0.480 277 K N 2.334 122.881 120.400 0.245 0.000 2.127 277 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 277 K C 0.663 177.164 176.600 -0.165 0.000 1.047 277 K CA 1.315 57.516 56.287 -0.144 0.000 0.927 277 K CB 0.132 32.540 32.500 -0.154 0.000 0.716 277 K HN 0.468 nan 8.250 nan 0.000 0.450 278 c N 1.007 119.574 118.600 -0.056 0.000 3.115 278 c HA 0.162 4.732 4.570 -0.000 0.000 0.277 278 c C -0.215 173.857 174.090 -0.029 0.000 1.460 278 c CA -1.041 55.254 56.329 -0.057 0.000 1.789 278 c CB -0.663 41.825 42.510 -0.036 0.000 2.674 278 c HN 0.382 nan 8.230 nan 0.000 0.582 279 D N 3.428 123.821 120.400 -0.011 0.000 2.389 279 D HA 0.015 4.654 4.640 -0.000 0.000 0.263 279 D C -0.946 175.347 176.300 -0.011 0.000 1.255 279 D CA -1.408 52.591 54.000 -0.002 0.000 0.914 279 D CB 0.854 41.660 40.800 0.011 0.000 1.116 279 D HN 0.248 nan 8.370 nan 0.000 0.502 280 P HA -0.048 nan 4.420 nan 0.000 0.259 280 P C 0.298 177.593 177.300 -0.008 0.000 1.307 280 P CA 0.300 63.391 63.100 -0.016 0.000 0.768 280 P CB 0.340 32.032 31.700 -0.014 0.000 1.199 281 S N -1.099 114.601 115.700 0.000 0.000 2.701 281 S HA 0.171 4.640 4.470 -0.000 0.000 0.242 281 S C 0.433 175.044 174.600 0.018 0.000 1.025 281 S CA -0.526 57.679 58.200 0.009 0.000 1.016 281 S CB -0.423 62.783 63.200 0.011 0.000 0.977 281 S HN 0.048 nan 8.310 nan 0.000 0.546 282 L N 2.993 124.225 121.223 0.015 0.000 2.499 282 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 282 L C -0.444 176.451 176.870 0.040 0.000 1.195 282 L CA 0.817 55.674 54.840 0.027 0.000 0.882 282 L CB 0.878 42.943 42.059 0.009 0.000 1.133 282 L HN 0.098 nan 8.230 nan 0.000 0.483 283 S N 5.136 120.867 115.700 0.052 0.000 2.566 283 S HA 0.745 5.214 4.470 -0.000 0.000 0.298 283 S C -0.742 173.885 174.600 0.046 0.000 1.083 283 S CA -0.724 57.515 58.200 0.064 0.000 0.978 283 S CB 1.599 64.838 63.200 0.064 0.000 1.073 283 S HN 0.535 nan 8.310 nan 0.000 0.491 284 L N 1.307 122.533 121.223 0.005 0.000 2.330 284 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 284 L C 0.255 177.120 176.870 -0.009 0.000 1.013 284 L CA -0.806 54.011 54.840 -0.039 0.000 0.816 284 L CB 1.088 42.999 42.059 -0.246 0.000 1.287 284 L HN 0.506 nan 8.230 nan 0.000 0.435 285 D N 0.777 121.206 120.400 0.047 0.000 2.240 285 D HA 0.282 4.922 4.640 -0.000 0.000 0.206 285 D C 0.341 176.652 176.300 0.018 0.000 0.963 285 D CA 0.838 54.871 54.000 0.056 0.000 0.863 285 D CB 0.787 41.650 40.800 0.104 0.000 0.973 285 D HN 0.598 nan 8.370 nan 0.000 0.501 286 A N -0.553 122.283 122.820 0.025 0.000 2.515 286 A HA 0.662 4.982 4.320 -0.000 0.000 0.292 286 A C -1.810 175.791 177.584 0.029 0.000 1.065 286 A CA -0.600 51.432 52.037 -0.009 0.000 0.641 286 A CB 0.881 19.828 19.000 -0.089 0.000 1.306 286 A HN -0.011 nan 8.150 nan 0.000 0.441 287 I N 0.662 121.231 120.570 -0.002 0.000 2.685 287 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 287 I C -0.199 175.940 176.117 0.036 0.000 1.292 287 I CA -0.353 60.916 61.300 -0.051 0.000 1.050 287 I CB 2.757 40.556 38.000 -0.336 0.000 1.301 287 I HN 0.871 nan 8.210 nan 0.000 0.425 288 T N 1.058 115.659 114.554 0.079 0.000 2.633 288 T HA 0.620 4.970 4.350 -0.000 0.000 0.262 288 T C -0.658 174.109 174.700 0.112 0.000 0.920 288 T CA -1.027 61.145 62.100 0.119 0.000 1.062 288 T CB 1.952 70.880 68.868 0.101 0.000 1.390 288 T HN 0.440 nan 8.240 nan 0.000 0.549 289 S N -0.196 115.582 115.700 0.131 0.000 2.540 289 S HA 0.681 5.151 4.470 -0.000 0.000 0.275 289 S C -2.180 172.482 174.600 0.102 0.000 1.123 289 S CA -0.674 57.606 58.200 0.135 0.000 0.907 289 S CB 1.167 64.474 63.200 0.179 0.000 1.081 289 S HN 0.647 nan 8.310 nan 0.000 0.476 290 L N 6.413 127.688 121.223 0.086 0.000 2.415 290 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 290 L C 0.227 177.144 176.870 0.079 0.000 0.984 290 L CA -0.065 54.815 54.840 0.066 0.000 0.853 290 L CB 0.973 43.057 42.059 0.041 0.000 1.215 290 L HN 0.887 nan 8.230 nan 0.000 0.419 291 R N 3.478 124.029 120.500 0.085 0.000 3.092 291 R HA -0.200 4.140 4.340 -0.000 0.000 0.245 291 R C 0.703 177.068 176.300 0.108 0.000 0.881 291 R CA 0.771 56.925 56.100 0.090 0.000 0.614 291 R CB -2.714 27.629 30.300 0.072 0.000 1.128 291 R HN 1.561 nan 8.270 nan 0.000 0.483 292 G N -0.415 108.457 108.800 0.121 0.000 2.203 292 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 292 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 292 G C -0.122 174.874 174.900 0.160 0.000 1.012 292 G CA 0.882 46.065 45.100 0.138 0.000 0.749 292 G HN 0.725 nan 8.290 nan 0.000 0.512 293 E N 0.410 120.695 120.200 0.141 0.000 2.191 293 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 293 E C -0.323 176.346 176.600 0.115 0.000 0.881 293 E CA -0.535 55.949 56.400 0.140 0.000 0.757 293 E CB 1.283 31.038 29.700 0.093 0.000 1.147 293 E HN 0.174 nan 8.360 nan 0.000 0.414 294 T N 3.383 118.011 114.554 0.124 0.000 2.832 294 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 294 T C 0.147 174.870 174.700 0.039 0.000 0.968 294 T CA -0.125 62.018 62.100 0.072 0.000 1.107 294 T CB 0.398 69.291 68.868 0.042 0.000 0.916 294 T HN 0.280 nan 8.240 nan 0.000 0.517 295 M N 3.890 123.488 119.600 -0.003 0.000 2.181 295 M HA 0.466 4.946 4.480 -0.000 0.000 0.323 295 M C -0.814 175.456 176.300 -0.050 0.000 1.004 295 M CA -0.490 54.780 55.300 -0.049 0.000 0.941 295 M CB 1.357 33.840 32.600 -0.196 0.000 1.579 295 M HN 0.445 nan 8.290 nan 0.000 0.427 296 I N 3.341 123.921 120.570 0.016 0.000 2.362 296 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 296 I C -1.044 175.184 176.117 0.184 0.000 0.994 296 I CA -0.505 60.850 61.300 0.091 0.000 1.158 296 I CB 0.955 38.997 38.000 0.070 0.000 1.315 296 I HN 0.479 nan 8.210 nan 0.000 0.451 297 F N 5.412 125.438 119.950 0.127 0.000 2.408 297 F HA 0.519 5.046 4.527 -0.000 0.000 0.344 297 F C 0.292 176.176 175.800 0.141 0.000 1.112 297 F CA -0.539 57.550 58.000 0.149 0.000 1.096 297 F CB 1.235 40.269 39.000 0.057 0.000 1.129 297 F HN 0.279 nan 8.300 nan 0.000 0.486 298 K N 3.648 124.236 120.400 0.315 0.000 2.637 298 K HA 0.356 4.675 4.320 -0.000 0.000 0.248 298 K C -0.516 176.228 176.600 0.241 0.000 0.971 298 K CA -0.374 56.054 56.287 0.235 0.000 0.858 298 K CB 0.482 33.114 32.500 0.221 0.000 1.170 298 K HN 0.622 nan 8.250 nan 0.000 0.443 299 D N 1.615 122.145 120.400 0.216 0.000 4.089 299 D HA -0.288 4.352 4.640 -0.000 0.000 0.141 299 D C 0.355 176.791 176.300 0.227 0.000 0.858 299 D CA 1.908 56.035 54.000 0.211 0.000 1.094 299 D CB -0.408 40.530 40.800 0.230 0.000 0.550 299 D HN 0.759 nan 8.370 nan 0.000 0.562 300 R N 1.011 121.648 120.500 0.229 0.000 2.426 300 R HA 0.404 4.744 4.340 -0.000 0.000 0.263 300 R C 0.220 176.357 176.300 -0.271 0.000 0.961 300 R CA -0.053 56.048 56.100 0.001 0.000 1.086 300 R CB -0.058 30.179 30.300 -0.105 0.000 1.186 300 R HN 0.100 nan 8.270 nan 0.000 0.537 301 F N 1.233 121.170 119.950 -0.022 0.000 2.594 301 F HA 0.589 5.116 4.527 -0.000 0.000 0.335 301 F C -0.294 175.439 175.800 -0.112 0.000 1.058 301 F CA -1.562 56.330 58.000 -0.179 0.000 0.981 301 F CB 1.372 40.144 39.000 -0.380 0.000 1.289 301 F HN -0.016 nan 8.300 nan 0.000 0.490 302 F N -1.227 118.570 119.950 -0.255 0.000 2.650 302 F HA 0.665 5.192 4.527 -0.000 0.000 0.310 302 F C -2.283 173.360 175.800 -0.263 0.000 1.112 302 F CA -1.869 55.877 58.000 -0.423 0.000 0.986 302 F CB 0.554 39.005 39.000 -0.914 0.000 1.285 302 F HN 0.353 nan 8.300 nan 0.000 0.440 303 W N 2.420 123.772 121.300 0.086 0.000 2.438 303 W HA 0.772 5.431 4.660 -0.001 0.000 0.324 303 W C -0.102 176.514 176.519 0.160 0.000 1.119 303 W CA -0.824 56.566 57.345 0.075 0.000 1.221 303 W CB 1.239 30.700 29.460 0.001 0.000 1.253 303 W HN 0.716 nan 8.180 nan 0.000 0.555 304 R N 1.996 122.780 120.500 0.473 0.000 2.445 304 R HA 0.678 5.017 4.340 -0.000 0.000 0.308 304 R C -1.515 174.953 176.300 0.281 0.000 0.961 304 R CA -0.611 55.698 56.100 0.349 0.000 0.862 304 R CB 0.734 31.267 30.300 0.387 0.000 1.144 304 R HN 0.493 nan 8.270 nan 0.000 0.447 305 L N 2.840 124.191 121.223 0.215 0.000 2.354 305 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 305 L C -0.477 176.553 176.870 0.267 0.000 1.005 305 L CA -0.718 54.284 54.840 0.269 0.000 0.819 305 L CB 1.598 43.809 42.059 0.253 0.000 1.311 305 L HN 0.628 nan 8.230 nan 0.000 0.423 306 H N 2.335 121.539 119.070 0.224 0.000 2.651 306 H HA 0.590 5.146 4.556 -0.001 0.000 0.353 306 H C -2.285 173.132 175.328 0.149 0.000 1.178 306 H CA -2.102 54.040 56.048 0.156 0.000 1.224 306 H CB 1.877 31.706 29.762 0.111 0.000 1.702 306 H HN 0.302 nan 8.280 nan 0.000 0.550 307 P HA 0.194 nan 4.420 nan 0.000 0.262 307 P C -0.343 176.929 177.300 -0.047 0.000 1.620 307 P CA 0.114 63.264 63.100 0.083 0.000 1.089 307 P CB 1.432 33.169 31.700 0.061 0.000 1.601 308 Q N 1.700 121.485 119.800 -0.024 0.000 1.624 308 Q HA 0.074 4.414 4.340 -0.000 0.000 0.281 308 Q C -0.217 175.691 176.000 -0.154 0.000 0.404 308 Q CA -0.154 55.590 55.803 -0.098 0.000 0.725 308 Q CB 0.358 29.023 28.738 -0.122 0.000 0.856 308 Q HN 0.052 nan 8.270 nan 0.000 0.148 309 Q N -0.945 118.677 119.800 -0.298 0.000 2.241 309 Q HA 0.193 4.533 4.340 -0.000 0.000 0.184 309 Q C 0.102 175.590 176.000 -0.852 0.000 0.712 309 Q CA 1.108 56.592 55.803 -0.532 0.000 0.863 309 Q CB 0.965 29.507 28.738 -0.326 0.000 1.256 309 Q HN 0.397 nan 8.270 nan 0.000 0.409 310 V N -0.905 118.720 119.914 -0.482 0.000 3.193 310 V HA 0.731 4.851 4.120 -0.000 0.000 0.320 310 V C 0.047 176.020 176.094 -0.201 0.000 1.112 310 V CA -0.558 61.521 62.300 -0.369 0.000 1.026 310 V CB 1.771 33.481 31.823 -0.188 0.000 1.128 310 V HN 0.380 nan 8.190 nan 0.000 0.452 311 D N -0.275 120.090 120.400 -0.059 0.000 10.707 311 D HA 0.032 4.671 4.640 -0.000 0.000 0.329 311 D C -0.591 175.825 176.300 0.193 0.000 3.123 311 D CA 0.853 54.892 54.000 0.064 0.000 2.734 311 D CB -0.531 40.312 40.800 0.072 0.000 1.209 311 D HN 1.900 nan 8.370 nan 0.000 0.938 312 A N 3.182 126.126 122.820 0.207 0.000 2.770 312 A HA 0.294 4.613 4.320 -0.000 0.000 0.295 312 A C -0.094 177.640 177.584 0.250 0.000 1.256 312 A CA -0.568 51.639 52.037 0.283 0.000 0.870 312 A CB 0.769 19.950 19.000 0.302 0.000 1.451 312 A HN 0.293 nan 8.150 nan 0.000 0.505 313 E N 0.252 120.547 120.200 0.158 0.000 2.404 313 E HA 0.263 4.613 4.350 -0.000 0.000 0.261 313 E C -0.924 175.641 176.600 -0.060 0.000 1.074 313 E CA -0.037 56.319 56.400 -0.073 0.000 0.917 313 E CB 1.567 31.091 29.700 -0.294 0.000 0.965 313 E HN 0.581 nan 8.360 nan 0.000 0.433 314 L N 3.615 124.607 121.223 -0.385 0.000 2.372 314 L HA 0.369 4.709 4.340 -0.000 0.000 0.273 314 L C -1.535 174.974 176.870 -0.602 0.000 0.989 314 L CA -0.279 54.298 54.840 -0.438 0.000 0.841 314 L CB 0.437 42.175 42.059 -0.536 0.000 1.225 314 L HN 0.262 nan 8.230 nan 0.000 0.414 315 F N 3.744 123.238 119.950 -0.760 0.000 2.557 315 F HA 0.619 5.146 4.527 -0.000 0.000 0.336 315 F C -0.152 175.139 175.800 -0.849 0.000 1.058 315 F CA -1.084 56.434 58.000 -0.804 0.000 0.988 315 F CB 0.855 39.160 39.000 -1.159 0.000 1.275 315 F HN 0.165 nan 8.300 nan 0.000 0.488 316 L N 0.419 121.371 121.223 -0.452 0.000 2.399 316 L HA 0.315 4.655 4.340 -0.000 0.000 0.266 316 L C 1.264 177.963 176.870 -0.286 0.000 1.114 316 L CA 0.130 54.650 54.840 -0.533 0.000 0.804 316 L CB 1.050 42.883 42.059 -0.377 0.000 1.146 316 L HN 0.723 nan 8.230 nan 0.000 0.451 317 T N -0.215 114.309 114.554 -0.049 0.000 2.812 317 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 317 T C 1.556 176.430 174.700 0.291 0.000 1.042 317 T CA 1.091 63.422 62.100 0.386 0.000 1.140 317 T CB -0.009 69.111 68.868 0.420 0.000 0.870 317 T HN 0.395 nan 8.240 nan 0.000 0.445 318 K N 1.398 121.857 120.400 0.098 0.000 2.504 318 K HA 0.101 4.420 4.320 -0.000 0.000 0.195 318 K C 2.485 179.104 176.600 0.032 0.000 1.036 318 K CA 0.256 56.581 56.287 0.064 0.000 0.984 318 K CB -0.172 32.326 32.500 -0.003 0.000 0.788 318 K HN 0.231 nan 8.250 nan 0.000 0.488 319 S N 0.288 116.011 115.700 0.038 0.000 2.368 319 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 319 S C 1.614 176.265 174.600 0.084 0.000 1.029 319 S CA 0.993 59.227 58.200 0.057 0.000 0.988 319 S CB -0.036 63.230 63.200 0.110 0.000 0.838 319 S HN 0.190 nan 8.310 nan 0.000 0.462 320 F N 0.082 119.866 119.950 -0.275 0.000 2.262 320 F HA 0.359 4.885 4.527 -0.000 0.000 0.292 320 F C 0.546 175.965 175.800 -0.636 0.000 1.081 320 F CA -0.088 57.548 58.000 -0.607 0.000 1.355 320 F CB 0.047 38.350 39.000 -1.161 0.000 1.069 320 F HN 0.290 nan 8.300 nan 0.000 0.506 321 W N 0.738 122.158 121.300 0.200 0.000 2.330 321 W HA 0.285 4.945 4.660 -0.000 0.000 0.286 321 W C -2.215 174.282 176.519 -0.037 0.000 1.019 321 W CA -1.628 55.742 57.345 0.041 0.000 1.485 321 W CB 0.081 29.533 29.460 -0.013 0.000 1.457 321 W HN -0.110 nan 8.180 nan 0.000 0.359 322 P HA -0.162 nan 4.420 nan 0.000 0.220 322 P C 1.381 178.686 177.300 0.008 0.000 1.148 322 P CA 1.618 64.742 63.100 0.041 0.000 0.803 322 P CB 0.414 32.118 31.700 0.007 0.000 0.782 323 E N -1.047 119.162 120.200 0.015 0.000 2.333 323 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 323 E C 0.602 177.096 176.600 -0.177 0.000 1.007 323 E CA 0.137 56.523 56.400 -0.023 0.000 0.845 323 E CB -0.227 29.492 29.700 0.032 0.000 0.766 323 E HN 0.107 nan 8.360 nan 0.000 0.507 324 L N 0.741 121.776 121.223 -0.314 0.000 2.456 324 L HA 0.071 4.411 4.340 -0.000 0.000 0.246 324 L C -1.687 174.916 176.870 -0.446 0.000 1.238 324 L CA -0.967 53.464 54.840 -0.682 0.000 0.826 324 L CB -0.269 41.464 42.059 -0.542 0.000 1.150 324 L HN -0.013 nan 8.230 nan 0.000 0.514 325 P HA 0.223 nan 4.420 nan 0.000 0.284 325 P C -0.574 176.658 177.300 -0.113 0.000 1.292 325 P CA -0.391 62.593 63.100 -0.194 0.000 0.800 325 P CB 0.840 32.467 31.700 -0.121 0.000 1.188 326 N N -1.615 117.065 118.700 -0.034 0.000 2.415 326 N HA 0.029 4.769 4.740 -0.000 0.000 0.176 326 N C 0.770 176.293 175.510 0.021 0.000 1.042 326 N CA 0.283 53.329 53.050 -0.006 0.000 0.902 326 N CB 0.240 38.731 38.487 0.008 0.000 0.986 326 N HN 0.290 nan 8.380 nan 0.000 0.447 327 R N 0.594 121.105 120.500 0.018 0.000 2.637 327 R HA 0.368 4.708 4.340 -0.000 0.000 0.291 327 R C -1.402 174.896 176.300 -0.004 0.000 0.963 327 R CA -0.570 55.552 56.100 0.036 0.000 0.901 327 R CB 0.757 31.090 30.300 0.055 0.000 1.160 327 R HN -0.097 nan 8.270 nan 0.000 0.457 328 I N 3.857 124.410 120.570 -0.027 0.000 2.354 328 I HA 0.152 4.321 4.170 -0.000 0.000 0.292 328 I C 0.251 176.339 176.117 -0.047 0.000 0.989 328 I CA -0.353 60.870 61.300 -0.129 0.000 1.188 328 I CB 1.631 39.359 38.000 -0.454 0.000 1.342 328 I HN 0.760 nan 8.210 nan 0.000 0.457 329 D N 4.458 124.866 120.400 0.014 0.000 2.162 329 D HA 0.238 4.878 4.640 -0.000 0.000 0.205 329 D C 0.616 176.932 176.300 0.028 0.000 0.964 329 D CA 0.986 55.016 54.000 0.050 0.000 0.847 329 D CB 0.675 41.537 40.800 0.104 0.000 0.988 329 D HN 0.645 nan 8.370 nan 0.000 0.480 330 A N -0.841 122.008 122.820 0.048 0.000 2.586 330 A HA 0.785 5.105 4.320 -0.000 0.000 0.290 330 A C -1.729 175.914 177.584 0.098 0.000 1.086 330 A CA -0.057 52.004 52.037 0.040 0.000 0.665 330 A CB 1.490 20.486 19.000 -0.005 0.000 1.279 330 A HN 0.139 nan 8.150 nan 0.000 0.423 331 A N -0.161 122.719 122.820 0.100 0.000 2.566 331 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 331 A C -1.335 176.377 177.584 0.213 0.000 1.059 331 A CA -0.132 51.964 52.037 0.099 0.000 0.691 331 A CB 0.916 19.830 19.000 -0.142 0.000 1.282 331 A HN 2.315 nan 8.150 nan 0.000 0.401 332 Y N -0.285 120.116 120.300 0.168 0.000 2.571 332 Y HA 0.788 5.337 4.550 -0.000 0.000 0.341 332 Y C -0.736 175.276 175.900 0.187 0.000 1.076 332 Y CA -0.883 57.306 58.100 0.149 0.000 1.029 332 Y CB 1.295 39.827 38.460 0.120 0.000 1.308 332 Y HN 0.760 nan 8.280 nan 0.000 0.461 333 E N 2.200 122.585 120.200 0.309 0.000 2.191 333 E HA 0.208 4.558 4.350 -0.000 0.000 0.278 333 E C -1.677 175.153 176.600 0.384 0.000 0.972 333 E CA -0.869 55.675 56.400 0.241 0.000 0.804 333 E CB 0.844 30.660 29.700 0.193 0.000 1.110 333 E HN 0.952 nan 8.360 nan 0.000 0.394 334 H N 6.067 125.281 119.070 0.239 0.000 2.623 334 H HA 0.227 4.783 4.556 -0.001 0.000 0.299 334 H C -1.649 173.801 175.328 0.202 0.000 1.052 334 H CA -2.153 54.020 56.048 0.209 0.000 1.231 334 H CB 1.315 31.280 29.762 0.339 0.000 1.389 334 H HN 0.411 nan 8.280 nan 0.000 0.469 335 P HA -0.158 nan 4.420 nan 0.000 0.216 335 P C 0.930 178.386 177.300 0.260 0.000 1.150 335 P CA 1.138 64.397 63.100 0.265 0.000 0.837 335 P CB 0.503 32.339 31.700 0.226 0.000 0.786 336 S N -1.429 114.469 115.700 0.330 0.000 2.461 336 S HA -0.044 4.425 4.470 -0.000 0.000 0.228 336 S C 1.524 176.181 174.600 0.095 0.000 1.005 336 S CA 0.704 59.011 58.200 0.179 0.000 0.942 336 S CB -0.764 62.503 63.200 0.112 0.000 0.776 336 S HN 0.452 nan 8.310 nan 0.000 0.514 337 H N -0.197 119.014 119.070 0.234 0.000 2.750 337 H HA 0.217 4.773 4.556 -0.000 0.000 0.263 337 H C -0.439 174.916 175.328 0.046 0.000 0.964 337 H CA -0.085 55.989 56.048 0.042 0.000 1.205 337 H CB 0.461 30.117 29.762 -0.177 0.000 1.454 337 H HN 0.119 nan 8.280 nan 0.000 0.503 338 D N 0.828 121.364 120.400 0.227 0.000 2.828 338 D HA -0.154 4.486 4.640 -0.000 0.000 0.241 338 D C -1.434 174.901 176.300 0.059 0.000 1.142 338 D CA 0.227 54.309 54.000 0.137 0.000 0.755 338 D CB -0.855 40.002 40.800 0.095 0.000 1.014 338 D HN 0.091 nan 8.370 nan 0.000 0.420 339 L N 1.257 122.515 121.223 0.058 0.000 2.350 339 L HA 0.704 5.044 4.340 -0.000 0.000 0.260 339 L C -0.489 176.282 176.870 -0.164 0.000 1.015 339 L CA -0.840 53.908 54.840 -0.154 0.000 0.821 339 L CB 2.037 43.915 42.059 -0.303 0.000 1.370 339 L HN 0.198 nan 8.230 nan 0.000 0.416 340 I N 2.268 122.590 120.570 -0.413 0.000 2.447 340 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 340 I C -1.266 174.457 176.117 -0.657 0.000 1.023 340 I CA -0.385 60.690 61.300 -0.376 0.000 1.083 340 I CB 1.448 39.256 38.000 -0.320 0.000 1.245 340 I HN 0.316 nan 8.210 nan 0.000 0.434 341 F N 6.670 126.295 119.950 -0.542 0.000 2.410 341 F HA 0.499 5.026 4.527 -0.000 0.000 0.349 341 F C 0.297 175.809 175.800 -0.480 0.000 1.117 341 F CA -0.416 57.241 58.000 -0.573 0.000 1.104 341 F CB 1.134 39.683 39.000 -0.752 0.000 1.122 341 F HN 0.176 nan 8.300 nan 0.000 0.483 342 I N 4.259 124.648 120.570 -0.302 0.000 2.406 342 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 342 I C -1.091 174.995 176.117 -0.051 0.000 0.999 342 I CA -0.620 60.573 61.300 -0.178 0.000 1.124 342 I CB 1.245 39.065 38.000 -0.300 0.000 1.289 342 I HN 0.352 nan 8.210 nan 0.000 0.441 343 F N 5.600 125.614 119.950 0.107 0.000 2.427 343 F HA 0.576 5.103 4.527 -0.001 0.000 0.346 343 F C 0.227 176.130 175.800 0.171 0.000 1.120 343 F CA -0.719 57.387 58.000 0.177 0.000 1.033 343 F CB 1.231 40.282 39.000 0.086 0.000 1.126 343 F HN 0.300 nan 8.300 nan 0.000 0.462 344 R N 2.268 123.027 120.500 0.431 0.000 2.575 344 R HA 0.588 4.928 4.340 -0.000 0.000 0.292 344 R C 0.199 176.645 176.300 0.244 0.000 1.246 344 R CA 0.168 56.464 56.100 0.328 0.000 0.973 344 R CB 0.680 31.205 30.300 0.375 0.000 1.187 344 R HN 0.871 nan 8.270 nan 0.000 0.478 345 G N 4.512 113.415 108.800 0.172 0.000 2.536 345 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.277 345 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.277 345 G C 0.485 175.451 174.900 0.109 0.000 1.155 345 G CA 0.305 45.475 45.100 0.117 0.000 0.960 345 G HN 0.610 nan 8.290 nan 0.000 0.544 346 R N 1.248 121.792 120.500 0.074 0.000 2.254 346 R HA 0.230 4.570 4.340 -0.000 0.000 0.195 346 R C 0.706 177.037 176.300 0.052 0.000 0.957 346 R CA 0.798 56.934 56.100 0.059 0.000 1.024 346 R CB 0.063 30.377 30.300 0.024 0.000 0.952 346 R HN 0.507 nan 8.270 nan 0.000 0.484 347 K N 1.594 121.969 120.400 -0.041 0.000 2.143 347 K HA 0.286 4.606 4.320 -0.000 0.000 0.272 347 K C -0.773 175.638 176.600 -0.315 0.000 1.001 347 K CA -0.647 55.464 56.287 -0.294 0.000 0.915 347 K CB 1.050 33.167 32.500 -0.638 0.000 1.047 347 K HN 0.033 nan 8.250 nan 0.000 0.458 348 F N -0.141 119.467 119.950 -0.570 0.000 2.551 348 F HA 0.609 5.135 4.527 -0.001 0.000 0.316 348 F C -1.329 174.166 175.800 -0.509 0.000 1.089 348 F CA -1.043 56.625 58.000 -0.554 0.000 0.915 348 F CB 1.145 39.644 39.000 -0.836 0.000 1.186 348 F HN 0.407 nan 8.300 nan 0.000 0.456 349 W N 2.890 123.957 121.300 -0.389 0.000 2.632 349 W HA 0.731 5.391 4.660 -0.000 0.000 0.328 349 W C -0.784 175.199 176.519 -0.893 0.000 1.044 349 W CA -1.413 55.588 57.345 -0.574 0.000 1.225 349 W CB 2.353 31.554 29.460 -0.431 0.000 1.396 349 W HN 0.936 nan 8.180 nan 0.000 0.499 350 A N 4.089 126.130 122.820 -1.297 0.000 2.305 350 A HA 0.886 5.206 4.320 -0.000 0.000 0.322 350 A C -1.049 176.004 177.584 -0.884 0.000 1.187 350 A CA -0.500 50.655 52.037 -1.471 0.000 0.825 350 A CB 0.848 18.749 19.000 -1.833 0.000 1.164 350 A HN 0.642 nan 8.150 nan 0.000 0.498 351 L N 2.109 122.874 121.223 -0.762 0.000 2.422 351 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 351 L C -0.200 176.460 176.870 -0.351 0.000 0.984 351 L CA -0.550 53.988 54.840 -0.503 0.000 0.819 351 L CB 2.240 43.908 42.059 -0.650 0.000 1.330 351 L HN 0.868 nan 8.230 nan 0.000 0.410 352 N N 1.793 120.386 118.700 -0.179 0.000 2.519 352 N HA 0.518 5.257 4.740 -0.000 0.000 0.286 352 N C 0.153 175.658 175.510 -0.008 0.000 1.079 352 N CA 0.426 53.417 53.050 -0.098 0.000 0.878 352 N CB 1.905 40.335 38.487 -0.096 0.000 1.375 352 N HN 0.871 nan 8.380 nan 0.000 0.514 353 G N 2.783 111.583 108.800 0.001 0.000 2.550 353 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.277 353 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.277 353 G C -0.111 174.830 174.900 0.069 0.000 1.190 353 G CA 0.552 45.613 45.100 -0.065 0.000 0.971 353 G HN 0.637 nan 8.290 nan 0.000 0.559 354 Y N 2.882 123.237 120.300 0.090 0.000 2.466 354 Y HA 0.280 4.830 4.550 -0.001 0.000 0.272 354 Y C 1.458 177.490 175.900 0.220 0.000 1.169 354 Y CA 0.416 58.527 58.100 0.019 0.000 1.285 354 Y CB 0.110 38.384 38.460 -0.309 0.000 1.078 354 Y HN 0.319 nan 8.280 nan 0.000 0.523 355 D N 0.096 120.663 120.400 0.279 0.000 2.451 355 D HA 0.364 5.004 4.640 -0.000 0.000 0.259 355 D C -0.188 176.184 176.300 0.120 0.000 1.201 355 D CA -0.041 54.062 54.000 0.171 0.000 1.028 355 D CB 1.581 42.426 40.800 0.075 0.000 1.095 355 D HN -0.056 nan 8.370 nan 0.000 0.539 356 I N 1.052 121.652 120.570 0.051 0.000 2.500 356 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 356 I C -0.127 175.993 176.117 0.006 0.000 1.063 356 I CA -0.620 60.671 61.300 -0.015 0.000 1.062 356 I CB 1.557 39.588 38.000 0.052 0.000 1.223 356 I HN 0.045 nan 8.210 nan 0.000 0.435 357 L N 5.065 126.259 121.223 -0.049 0.000 2.529 357 L HA -0.027 4.313 4.340 -0.000 0.000 0.287 357 L C 0.518 177.494 176.870 0.177 0.000 1.241 357 L CA 0.067 54.942 54.840 0.057 0.000 0.857 357 L CB -0.064 42.031 42.059 0.059 0.000 1.113 357 L HN 0.532 nan 8.230 nan 0.000 0.504 358 E N 1.083 121.334 120.200 0.085 0.000 2.404 358 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 358 E C 1.002 177.566 176.600 -0.059 0.000 1.074 358 E CA 0.846 57.259 56.400 0.022 0.000 0.917 358 E CB 0.420 30.114 29.700 -0.010 0.000 0.965 358 E HN 0.750 nan 8.360 nan 0.000 0.433 359 G N 0.308 109.020 108.800 -0.147 0.000 2.195 359 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 359 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 359 G C -0.369 174.207 174.900 -0.539 0.000 0.984 359 G CA -0.027 44.876 45.100 -0.328 0.000 0.633 359 G HN 0.361 nan 8.290 nan 0.000 0.525 360 Y N 1.926 122.099 120.300 -0.213 0.000 2.419 360 Y HA 0.592 5.142 4.550 -0.000 0.000 0.328 360 Y C -1.593 174.144 175.900 -0.271 0.000 1.162 360 Y CA -2.019 55.880 58.100 -0.336 0.000 1.174 360 Y CB 1.473 39.737 38.460 -0.326 0.000 1.228 360 Y HN 0.011 nan 8.280 nan 0.000 0.473 361 P HA 0.258 nan 4.420 nan 0.000 0.285 361 P C -1.161 175.766 177.300 -0.622 0.000 1.259 361 P CA -0.533 62.103 63.100 -0.773 0.000 0.794 361 P CB 1.576 32.518 31.700 -1.264 0.000 0.940 362 K N 1.896 121.847 120.400 -0.748 0.000 2.132 362 K HA 0.373 4.693 4.320 -0.000 0.000 0.241 362 K C 0.521 176.843 176.600 -0.464 0.000 1.000 362 K CA -0.802 55.083 56.287 -0.670 0.000 0.911 362 K CB 1.294 33.251 32.500 -0.905 0.000 1.093 362 K HN 0.356 nan 8.250 nan 0.000 0.460 363 K N 1.027 121.328 120.400 -0.165 0.000 2.109 363 K HA 0.237 4.556 4.320 -0.000 0.000 0.243 363 K C 1.134 177.898 176.600 0.273 0.000 1.006 363 K CA -0.318 55.974 56.287 0.008 0.000 0.917 363 K CB 0.690 33.186 32.500 -0.008 0.000 1.081 363 K HN 0.547 nan 8.250 nan 0.000 0.468 364 I N -1.658 119.046 120.570 0.222 0.000 3.735 364 I HA -0.055 4.114 4.170 -0.000 0.000 0.310 364 I C 1.617 177.792 176.117 0.096 0.000 1.270 364 I CA 0.285 61.707 61.300 0.202 0.000 1.207 364 I CB -0.099 37.979 38.000 0.131 0.000 1.013 364 I HN 0.442 nan 8.210 nan 0.000 0.452 365 S N 0.485 116.245 115.700 0.101 0.000 2.377 365 S HA -0.011 4.459 4.470 -0.000 0.000 0.223 365 S C 0.972 175.633 174.600 0.102 0.000 1.030 365 S CA 0.122 58.362 58.200 0.068 0.000 0.970 365 S CB -0.259 62.968 63.200 0.045 0.000 0.830 365 S HN 0.509 nan 8.310 nan 0.000 0.473 369 G N 0.678 109.548 108.800 0.117 0.000 2.184 369 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 369 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 369 G C 0.169 175.092 174.900 0.038 0.000 0.975 369 G CA 0.551 45.705 45.100 0.090 0.000 0.642 369 G HN 0.187 nan 8.290 nan 0.000 0.536 370 L N 2.679 123.858 121.223 -0.073 0.000 2.417 370 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 370 L C -0.536 176.271 176.870 -0.105 0.000 1.158 370 L CA -1.431 53.256 54.840 -0.254 0.000 0.819 370 L CB 0.212 41.974 42.059 -0.496 0.000 1.112 370 L HN 0.067 nan 8.230 nan 0.000 0.458 371 P HA 0.058 nan 4.420 nan 0.000 0.271 371 P C -0.656 176.645 177.300 0.001 0.000 1.244 371 P CA -0.336 62.797 63.100 0.055 0.000 0.793 371 P CB 0.711 32.522 31.700 0.185 0.000 0.984 372 K N -0.076 120.341 120.400 0.030 0.000 2.387 372 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 372 K C 1.337 177.954 176.600 0.028 0.000 1.022 372 K CA 0.208 56.506 56.287 0.018 0.000 1.128 372 K CB 0.049 32.562 32.500 0.021 0.000 0.853 372 K HN 0.483 nan 8.250 nan 0.000 0.523 373 E N 0.791 121.020 120.200 0.048 0.000 2.444 373 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 373 E C -0.745 175.888 176.600 0.054 0.000 1.041 373 E CA 0.074 56.508 56.400 0.057 0.000 0.883 373 E CB 0.409 30.155 29.700 0.077 0.000 1.024 373 E HN -0.091 nan 8.360 nan 0.000 0.470 374 V N 2.239 122.162 119.914 0.015 0.000 2.350 374 V HA 0.206 4.325 4.120 -0.000 0.000 0.285 374 V C 0.385 176.453 176.094 -0.044 0.000 1.014 374 V CA -0.485 61.794 62.300 -0.036 0.000 0.831 374 V CB 1.541 33.247 31.823 -0.195 0.000 1.000 374 V HN -0.025 nan 8.190 nan 0.000 0.433 375 K N 2.917 123.311 120.400 -0.011 0.000 2.306 375 K HA 0.281 4.600 4.320 -0.000 0.000 0.200 375 K C 0.830 177.437 176.600 0.011 0.000 1.083 375 K CA 0.687 56.976 56.287 0.003 0.000 0.959 375 K CB 0.290 32.804 32.500 0.022 0.000 0.994 375 K HN 0.539 nan 8.250 nan 0.000 0.492 376 K N 1.417 121.827 120.400 0.016 0.000 2.095 376 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 376 K C -0.741 175.856 176.600 -0.004 0.000 0.977 376 K CA -0.679 55.626 56.287 0.029 0.000 0.900 376 K CB 0.794 33.323 32.500 0.047 0.000 1.060 376 K HN 0.024 nan 8.250 nan 0.000 0.449 377 I N 1.331 121.900 120.570 -0.001 0.000 2.447 377 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 377 I C 0.341 176.455 176.117 -0.005 0.000 1.023 377 I CA -0.695 60.566 61.300 -0.065 0.000 1.083 377 I CB 0.735 38.589 38.000 -0.245 0.000 1.245 377 I HN 0.767 nan 8.210 nan 0.000 0.434 378 S N 4.018 119.743 115.700 0.041 0.000 2.486 378 S HA 0.654 5.124 4.470 -0.000 0.000 0.220 378 S C 0.745 175.363 174.600 0.030 0.000 1.011 378 S CA 0.474 58.705 58.200 0.052 0.000 0.921 378 S CB 0.165 63.411 63.200 0.077 0.000 0.785 378 S HN 1.325 nan 8.310 nan 0.000 0.517 379 A N -0.082 122.765 122.820 0.044 0.000 2.586 379 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 379 A C -1.356 176.290 177.584 0.104 0.000 1.086 379 A CA -0.443 51.604 52.037 0.017 0.000 0.665 379 A CB 0.734 19.665 19.000 -0.116 0.000 1.279 379 A HN 1.421 nan 8.150 nan 0.000 0.423 380 A N -0.615 122.261 122.820 0.094 0.000 2.577 380 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 380 A C -1.606 176.034 177.584 0.093 0.000 1.060 380 A CA 0.062 52.174 52.037 0.125 0.000 0.697 380 A CB 1.073 20.119 19.000 0.077 0.000 1.281 380 A HN 2.298 nan 8.150 nan 0.000 0.402 381 V N 1.908 121.803 119.914 -0.032 0.000 2.971 381 V HA 0.772 4.891 4.120 -0.000 0.000 0.309 381 V C -1.554 174.268 176.094 -0.453 0.000 1.130 381 V CA -0.469 61.694 62.300 -0.228 0.000 0.964 381 V CB 2.330 33.928 31.823 -0.374 0.000 1.029 381 V HN 1.408 nan 8.190 nan 0.000 0.427 382 H N 4.933 123.667 119.070 -0.559 0.000 2.609 382 H HA 0.663 5.218 4.556 -0.001 0.000 0.344 382 H C -1.689 173.392 175.328 -0.412 0.000 1.040 382 H CA -0.652 55.115 56.048 -0.469 0.000 1.216 382 H CB 1.353 30.919 29.762 -0.326 0.000 1.529 382 H HN 0.488 nan 8.280 nan 0.000 0.519 383 F N 3.509 123.052 119.950 -0.677 0.000 2.404 383 F HA 0.202 4.729 4.527 -0.000 0.000 0.354 383 F C 1.620 177.078 175.800 -0.570 0.000 1.122 383 F CA -0.511 57.214 58.000 -0.459 0.000 1.080 383 F CB 1.554 40.393 39.000 -0.268 0.000 1.131 383 F HN 0.702 nan 8.300 nan 0.000 0.471 384 E N 1.269 121.381 120.200 -0.147 0.000 2.347 384 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 384 E C 0.966 177.586 176.600 0.034 0.000 1.008 384 E CA 0.795 57.169 56.400 -0.043 0.000 0.852 384 E CB 0.176 29.914 29.700 0.063 0.000 0.783 384 E HN 0.767 nan 8.360 nan 0.000 0.505 385 D N -0.821 119.621 120.400 0.070 0.000 2.144 385 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 385 D C 1.153 177.490 176.300 0.061 0.000 0.978 385 D CA 1.633 55.695 54.000 0.102 0.000 0.833 385 D CB 0.301 41.200 40.800 0.164 0.000 0.961 385 D HN 0.154 nan 8.370 nan 0.000 0.470 386 T N -3.442 111.126 114.554 0.023 0.000 3.016 386 T HA 0.383 4.733 4.350 -0.000 0.000 0.271 386 T C 1.467 176.181 174.700 0.022 0.000 0.968 386 T CA 0.184 62.291 62.100 0.011 0.000 0.891 386 T CB 1.307 70.157 68.868 -0.030 0.000 1.149 386 T HN 0.128 nan 8.240 nan 0.000 0.524 387 G N 1.939 110.753 108.800 0.023 0.000 2.179 387 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 387 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 387 G C 0.030 175.009 174.900 0.132 0.000 0.977 387 G CA 0.001 45.173 45.100 0.120 0.000 0.641 387 G HN 0.505 nan 8.290 nan 0.000 0.533 388 K N 1.495 121.920 120.400 0.042 0.000 2.297 388 K HA 0.548 4.868 4.320 -0.000 0.000 0.286 388 K C -0.014 176.651 176.600 0.110 0.000 1.053 388 K CA 0.294 56.616 56.287 0.059 0.000 0.940 388 K CB 0.987 33.482 32.500 -0.009 0.000 1.019 388 K HN 0.078 nan 8.250 nan 0.000 0.475 389 T N 4.062 118.671 114.554 0.092 0.000 2.770 389 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 389 T C -0.934 173.697 174.700 -0.115 0.000 0.997 389 T CA -0.600 61.447 62.100 -0.088 0.000 0.949 389 T CB 0.387 69.080 68.868 -0.290 0.000 0.941 389 T HN 0.136 nan 8.240 nan 0.000 0.457 390 L N 5.931 127.107 121.223 -0.078 0.000 2.288 390 L HA 0.452 4.792 4.340 -0.000 0.000 0.283 390 L C -0.652 176.112 176.870 -0.177 0.000 1.072 390 L CA -0.261 54.526 54.840 -0.088 0.000 0.862 390 L CB -0.223 41.966 42.059 0.217 0.000 1.245 390 L HN 0.561 nan 8.230 nan 0.000 0.432 391 L N 4.376 125.455 121.223 -0.240 0.000 2.292 391 L HA 0.466 4.805 4.340 -0.000 0.000 0.284 391 L C -0.688 176.106 176.870 -0.128 0.000 1.065 391 L CA -0.350 54.397 54.840 -0.155 0.000 0.806 391 L CB 0.584 42.493 42.059 -0.251 0.000 1.175 391 L HN 0.261 nan 8.230 nan 0.000 0.431 392 F N 0.968 120.940 119.950 0.036 0.000 2.469 392 F HA 0.535 5.062 4.527 -0.000 0.000 0.332 392 F C 0.404 176.277 175.800 0.122 0.000 1.103 392 F CA -0.716 57.371 58.000 0.146 0.000 0.979 392 F CB 2.033 41.098 39.000 0.108 0.000 1.137 392 F HN 0.312 nan 8.300 nan 0.000 0.463 393 S N 1.650 117.582 115.700 0.388 0.000 2.779 393 S HA 0.569 5.039 4.470 -0.000 0.000 0.293 393 S C 0.444 175.205 174.600 0.269 0.000 1.150 393 S CA 0.131 58.490 58.200 0.265 0.000 1.057 393 S CB 0.551 63.831 63.200 0.134 0.000 1.021 393 S HN 1.249 nan 8.310 nan 0.000 0.485 394 G N 5.281 114.190 108.800 0.182 0.000 4.230 394 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.340 394 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.340 394 G C 0.765 175.753 174.900 0.147 0.000 1.315 394 G CA 0.858 46.046 45.100 0.147 0.000 1.033 394 G HN 0.701 nan 8.290 nan 0.000 0.741 395 N N 0.441 119.233 118.700 0.153 0.000 2.166 395 N HA 0.153 4.893 4.740 -0.000 0.000 0.213 395 N C 0.822 176.398 175.510 0.109 0.000 1.222 395 N CA 0.355 53.472 53.050 0.112 0.000 0.900 395 N CB 0.745 39.273 38.487 0.068 0.000 1.055 395 N HN 0.618 nan 8.380 nan 0.000 0.515 396 Q N -0.115 119.772 119.800 0.145 0.000 2.427 396 Q HA 0.549 4.889 4.340 -0.000 0.000 0.232 396 Q C -0.607 175.478 176.000 0.142 0.000 1.018 396 Q CA -0.742 55.082 55.803 0.035 0.000 0.965 396 Q CB 2.485 31.075 28.738 -0.247 0.000 1.232 396 Q HN -0.099 nan 8.270 nan 0.000 0.510 397 V N -1.246 118.661 119.914 -0.011 0.000 3.181 397 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 397 V C -1.206 174.900 176.094 0.019 0.000 1.173 397 V CA -1.110 61.181 62.300 -0.014 0.000 1.052 397 V CB 2.008 33.805 31.823 -0.043 0.000 1.123 397 V HN 0.664 nan 8.190 nan 0.000 0.454 398 W N 0.934 122.133 121.300 -0.169 0.000 3.624 398 W HA 0.497 5.157 4.660 -0.001 0.000 0.312 398 W C -0.802 175.494 176.519 -0.372 0.000 1.203 398 W CA -0.610 56.648 57.345 -0.145 0.000 1.225 398 W CB 2.281 31.680 29.460 -0.102 0.000 1.321 398 W HN 0.530 nan 8.180 nan 0.000 0.506 399 R N 3.914 124.183 120.500 -0.386 0.000 2.310 399 R HA 0.256 4.595 4.340 -0.000 0.000 0.316 399 R C -0.937 175.279 176.300 -0.140 0.000 1.004 399 R CA -0.450 55.393 56.100 -0.429 0.000 0.900 399 R CB 0.862 30.615 30.300 -0.912 0.000 1.152 399 R HN 0.478 nan 8.270 nan 0.000 0.513 400 Y N 2.079 122.281 120.300 -0.163 0.000 2.299 400 Y HA 0.111 4.661 4.550 -0.000 0.000 0.335 400 Y C -0.308 175.530 175.900 -0.104 0.000 1.287 400 Y CA 0.270 58.298 58.100 -0.118 0.000 1.424 400 Y CB 1.074 39.442 38.460 -0.152 0.000 1.326 400 Y HN 0.597 nan 8.280 nan 0.000 0.567 401 D N 2.592 122.846 120.400 -0.243 0.000 2.464 401 D HA 0.093 4.733 4.640 -0.000 0.000 0.243 401 D C -1.128 175.158 176.300 -0.024 0.000 1.104 401 D CA -0.362 53.581 54.000 -0.096 0.000 0.883 401 D CB 0.213 40.935 40.800 -0.130 0.000 1.050 401 D HN 0.456 nan 8.370 nan 0.000 0.524 402 D N 3.055 123.609 120.400 0.256 0.000 3.038 402 D HA 0.104 4.744 4.640 -0.000 0.000 0.243 402 D C 0.192 176.634 176.300 0.237 0.000 1.245 402 D CA 0.209 54.373 54.000 0.273 0.000 0.871 402 D CB 0.479 41.367 40.800 0.148 0.000 1.089 402 D HN 0.357 nan 8.370 nan 0.000 0.464 403 T N -0.828 113.844 114.554 0.196 0.000 3.168 403 T HA 0.078 4.428 4.350 -0.000 0.000 0.261 403 T C 1.104 175.926 174.700 0.203 0.000 0.931 403 T CA -0.155 62.058 62.100 0.188 0.000 0.949 403 T CB 0.484 69.424 68.868 0.119 0.000 1.229 403 T HN 0.041 nan 8.240 nan 0.000 0.504 404 N N 0.325 119.119 118.700 0.156 0.000 2.143 404 N HA 0.167 4.907 4.740 -0.000 0.000 0.222 404 N C -0.870 174.737 175.510 0.163 0.000 1.264 404 N CA 0.094 53.225 53.050 0.135 0.000 0.897 404 N CB 0.398 38.908 38.487 0.039 0.000 1.092 404 N HN 0.294 nan 8.380 nan 0.000 0.516 405 H N -0.417 118.587 119.070 -0.110 0.000 2.748 405 H HA -0.166 4.390 4.556 -0.000 0.000 0.322 405 H C -0.882 174.162 175.328 -0.473 0.000 1.208 405 H CA 0.374 56.256 56.048 -0.276 0.000 1.151 405 H CB -1.386 28.400 29.762 0.040 0.000 1.505 405 H HN 0.192 nan 8.280 nan 0.000 0.429 406 I N 0.056 120.255 120.570 -0.619 0.000 2.769 406 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 406 I C -0.444 175.419 176.117 -0.424 0.000 1.128 406 I CA -0.921 60.150 61.300 -0.383 0.000 1.031 406 I CB 1.334 39.238 38.000 -0.159 0.000 1.235 406 I HN 0.132 nan 8.210 nan 0.000 0.423 407 M N 4.860 124.342 119.600 -0.198 0.000 2.108 407 M HA 0.195 4.675 4.480 -0.000 0.000 0.347 407 M C -0.790 175.500 176.300 -0.017 0.000 1.326 407 M CA -0.465 54.803 55.300 -0.054 0.000 1.126 407 M CB -0.157 32.497 32.600 0.089 0.000 1.606 407 M HN 0.379 nan 8.290 nan 0.000 0.462 408 D N 3.759 124.136 120.400 -0.039 0.000 2.419 408 D HA -0.063 4.577 4.640 -0.000 0.000 0.281 408 D C 1.144 177.513 176.300 0.116 0.000 1.398 408 D CA 0.362 54.370 54.000 0.014 0.000 1.047 408 D CB 0.382 41.170 40.800 -0.021 0.000 1.115 408 D HN 0.312 nan 8.370 nan 0.000 0.540 409 K N 1.940 122.384 120.400 0.073 0.000 2.374 409 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 409 K C 0.402 177.031 176.600 0.048 0.000 1.044 409 K CA 1.050 57.374 56.287 0.062 0.000 0.933 409 K CB 0.005 32.523 32.500 0.029 0.000 0.745 409 K HN 0.420 nan 8.250 nan 0.000 0.474 410 D N -0.830 119.616 120.400 0.076 0.000 2.400 410 D HA -0.062 4.577 4.640 -0.000 0.000 0.243 410 D C -0.521 175.643 176.300 -0.228 0.000 1.184 410 D CA 0.056 54.023 54.000 -0.055 0.000 0.853 410 D CB -0.328 40.431 40.800 -0.069 0.000 0.944 410 D HN 0.107 nan 8.370 nan 0.000 0.501 411 Y N -0.257 119.950 120.300 -0.154 0.000 2.504 411 Y HA 0.349 4.899 4.550 -0.001 0.000 0.344 411 Y C -2.440 173.240 175.900 -0.368 0.000 1.023 411 Y CA -2.335 55.604 58.100 -0.268 0.000 1.020 411 Y CB 2.239 40.552 38.460 -0.245 0.000 1.282 411 Y HN -0.240 nan 8.280 nan 0.000 0.454 412 P HA 0.359 nan 4.420 nan 0.000 0.273 412 P C -0.496 176.502 177.300 -0.502 0.000 1.531 412 P CA -0.551 62.068 63.100 -0.801 0.000 1.027 412 P CB 0.643 31.546 31.700 -1.329 0.000 1.387 413 R N 2.818 123.068 120.500 -0.416 0.000 2.726 413 R HA 0.401 4.740 4.340 -0.000 0.000 0.272 413 R C -0.385 175.783 176.300 -0.220 0.000 1.097 413 R CA -0.362 55.512 56.100 -0.377 0.000 1.198 413 R CB -0.102 29.877 30.300 -0.534 0.000 1.114 413 R HN 0.221 nan 8.270 nan 0.000 0.550 414 L N 3.247 124.371 121.223 -0.165 0.000 2.350 414 L HA 0.152 4.491 4.340 -0.000 0.000 0.275 414 L C 1.342 178.200 176.870 -0.019 0.000 1.099 414 L CA 0.027 54.818 54.840 -0.083 0.000 0.808 414 L CB 0.812 42.824 42.059 -0.079 0.000 1.149 414 L HN 0.654 nan 8.230 nan 0.000 0.442 415 I N 1.401 122.001 120.570 0.050 0.000 2.185 415 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 415 I C 2.078 178.218 176.117 0.039 0.000 1.088 415 I CA 1.542 62.914 61.300 0.120 0.000 1.347 415 I CB -0.636 37.417 38.000 0.088 0.000 1.041 415 I HN 0.764 nan 8.210 nan 0.000 0.415 416 E N 0.168 120.356 120.200 -0.020 0.000 2.077 416 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 416 E C 1.998 178.558 176.600 -0.066 0.000 0.989 416 E CA 1.131 57.501 56.400 -0.050 0.000 0.800 416 E CB -0.122 29.551 29.700 -0.044 0.000 0.746 416 E HN 0.475 nan 8.360 nan 0.000 0.452 417 E N 1.152 121.302 120.200 -0.083 0.000 2.006 417 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 417 E C 1.778 178.277 176.600 -0.167 0.000 0.993 417 E CA 1.400 57.727 56.400 -0.120 0.000 0.808 417 E CB -0.155 29.457 29.700 -0.147 0.000 0.764 417 E HN 0.114 nan 8.360 nan 0.000 0.449 418 D N -0.948 119.315 120.400 -0.229 0.000 2.084 418 D HA -0.089 4.550 4.640 -0.000 0.000 0.194 418 D C -0.103 175.846 176.300 -0.585 0.000 0.990 418 D CA 1.007 54.732 54.000 -0.458 0.000 0.826 418 D CB 0.069 40.499 40.800 -0.616 0.000 0.971 418 D HN 0.092 nan 8.370 nan 0.000 0.453 419 F N 1.292 121.147 119.950 -0.158 0.000 2.334 419 F HA 0.317 4.844 4.527 -0.000 0.000 0.343 419 F C -2.092 173.548 175.800 -0.266 0.000 1.136 419 F CA -2.283 55.533 58.000 -0.307 0.000 1.237 419 F CB 0.850 39.376 39.000 -0.790 0.000 1.525 419 F HN -0.187 nan 8.300 nan 0.000 0.528 420 P HA 0.287 nan 4.420 nan 0.000 0.271 420 P C 0.757 178.038 177.300 -0.032 0.000 1.216 420 P CA 0.685 63.767 63.100 -0.030 0.000 0.776 420 P CB 1.923 33.616 31.700 -0.011 0.000 0.881 421 G N 3.399 112.136 108.800 -0.105 0.000 2.491 421 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.203 421 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.203 421 G C 0.816 175.510 174.900 -0.344 0.000 1.052 421 G CA 0.213 45.235 45.100 -0.129 0.000 0.675 421 G HN 0.594 nan 8.290 nan 0.000 0.504 422 I N 0.497 120.672 120.570 -0.658 0.000 3.334 422 I HA 0.490 4.660 4.170 -0.000 0.000 0.282 422 I C 1.277 177.057 176.117 -0.562 0.000 1.313 422 I CA 1.224 61.781 61.300 -1.238 0.000 1.396 422 I CB -0.363 36.822 38.000 -1.359 0.000 1.054 422 I HN 1.629 nan 8.210 nan 0.000 0.495 423 G N 2.759 111.393 108.800 -0.276 0.000 2.418 423 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.206 423 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.206 423 G C -0.348 174.493 174.900 -0.099 0.000 1.202 423 G CA 0.151 45.186 45.100 -0.107 0.000 1.061 423 G HN 0.584 nan 8.290 nan 0.000 0.563 424 D N -0.094 120.280 120.400 -0.043 0.000 2.636 424 D HA 0.296 4.936 4.640 -0.000 0.000 0.270 424 D C 0.265 176.576 176.300 0.018 0.000 1.430 424 D CA 0.534 54.525 54.000 -0.015 0.000 0.796 424 D CB 0.470 41.271 40.800 0.001 0.000 1.117 424 D HN 0.855 nan 8.370 nan 0.000 0.480 425 K N 0.325 120.730 120.400 0.008 0.000 2.572 425 K HA 0.422 4.742 4.320 -0.000 0.000 0.263 425 K C -2.257 174.353 176.600 0.017 0.000 0.932 425 K CA -0.678 55.634 56.287 0.041 0.000 0.838 425 K CB 2.468 35.002 32.500 0.055 0.000 1.366 425 K HN -0.135 nan 8.250 nan 0.000 0.425 426 V N 3.094 123.019 119.914 0.017 0.000 2.483 426 V HA 0.246 4.366 4.120 -0.000 0.000 0.297 426 V C -0.327 175.772 176.094 0.009 0.000 1.027 426 V CA -0.667 61.614 62.300 -0.032 0.000 0.855 426 V CB 1.526 33.175 31.823 -0.291 0.000 0.995 426 V HN 0.872 nan 8.190 nan 0.000 0.424 427 D N 2.769 123.207 120.400 0.064 0.000 2.327 427 D HA 0.406 5.045 4.640 -0.000 0.000 0.205 427 D C 0.664 176.977 176.300 0.022 0.000 0.989 427 D CA 1.163 55.198 54.000 0.058 0.000 0.873 427 D CB 1.140 41.992 40.800 0.087 0.000 0.955 427 D HN 0.731 nan 8.370 nan 0.000 0.515 428 A N -0.118 122.719 122.820 0.029 0.000 2.594 428 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 428 A C -1.682 175.925 177.584 0.038 0.000 1.061 428 A CA -0.564 51.447 52.037 -0.043 0.000 0.689 428 A CB 1.852 20.712 19.000 -0.232 0.000 1.280 428 A HN -0.063 nan 8.150 nan 0.000 0.406 429 V N 2.262 122.170 119.914 -0.009 0.000 2.969 429 V HA 0.844 4.964 4.120 -0.000 0.000 0.304 429 V C -2.141 174.024 176.094 0.118 0.000 1.192 429 V CA -0.386 61.911 62.300 -0.003 0.000 0.962 429 V CB 2.288 33.894 31.823 -0.361 0.000 1.045 429 V HN 2.024 nan 8.190 nan 0.000 0.428 430 Y N 3.145 123.409 120.300 -0.059 0.000 2.624 430 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 430 Y C -1.453 174.462 175.900 0.025 0.000 1.155 430 Y CA -1.323 56.760 58.100 -0.029 0.000 1.046 430 Y CB 1.570 40.042 38.460 0.020 0.000 1.316 430 Y HN 0.661 nan 8.280 nan 0.000 0.457 431 E N 3.415 123.434 120.200 -0.302 0.000 2.155 431 E HA 0.318 4.668 4.350 -0.000 0.000 0.264 431 E C -1.794 174.646 176.600 -0.266 0.000 0.886 431 E CA -0.661 55.575 56.400 -0.273 0.000 0.752 431 E CB 1.474 31.027 29.700 -0.244 0.000 1.133 431 E HN 0.770 nan 8.360 nan 0.000 0.414 432 K N 4.126 124.392 120.400 -0.223 0.000 2.394 432 K HA 0.272 4.592 4.320 -0.000 0.000 0.260 432 K C -0.713 175.965 176.600 0.130 0.000 0.967 432 K CA -0.632 55.607 56.287 -0.080 0.000 0.855 432 K CB 0.440 32.836 32.500 -0.173 0.000 1.101 432 K HN 0.412 nan 8.250 nan 0.000 0.433 433 N N 3.169 121.931 118.700 0.104 0.000 1.830 433 N HA -0.234 4.505 4.740 -0.000 0.000 0.306 433 N C 0.691 176.253 175.510 0.087 0.000 1.266 433 N CA 1.936 55.054 53.050 0.112 0.000 0.920 433 N CB -0.087 38.469 38.487 0.116 0.000 1.234 433 N HN 0.948 nan 8.380 nan 0.000 0.498 434 G N 0.285 109.086 108.800 0.002 0.000 2.561 434 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.203 434 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.203 434 G C -0.536 174.113 174.900 -0.418 0.000 1.101 434 G CA -0.488 44.511 45.100 -0.169 0.000 0.711 434 G HN 0.424 nan 8.290 nan 0.000 0.511 435 Y N 0.787 121.082 120.300 -0.009 0.000 2.376 435 Y HA 0.766 5.316 4.550 -0.000 0.000 0.325 435 Y C 0.532 176.333 175.900 -0.165 0.000 1.199 435 Y CA -0.887 57.130 58.100 -0.139 0.000 1.206 435 Y CB 1.507 39.784 38.460 -0.305 0.000 1.229 435 Y HN 0.294 nan 8.280 nan 0.000 0.480 436 I N 2.555 123.104 120.570 -0.034 0.000 2.362 436 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 436 I C -1.685 174.200 176.117 -0.386 0.000 0.994 436 I CA -0.827 60.377 61.300 -0.160 0.000 1.158 436 I CB 0.593 38.572 38.000 -0.035 0.000 1.315 436 I HN 0.516 nan 8.210 nan 0.000 0.451 437 Y N 7.405 127.548 120.300 -0.263 0.000 2.385 437 Y HA 0.418 4.968 4.550 -0.000 0.000 0.341 437 Y C -0.676 175.145 175.900 -0.131 0.000 0.965 437 Y CA -0.366 57.686 58.100 -0.080 0.000 1.180 437 Y CB 0.821 39.418 38.460 0.229 0.000 1.139 437 Y HN 0.352 nan 8.280 nan 0.000 0.502 438 F N 3.656 123.675 119.950 0.115 0.000 2.420 438 F HA 0.478 5.005 4.527 -0.001 0.000 0.342 438 F C -0.750 175.126 175.800 0.127 0.000 1.113 438 F CA -0.986 57.073 58.000 0.098 0.000 1.059 438 F CB 0.690 39.641 39.000 -0.082 0.000 1.128 438 F HN 0.244 nan 8.300 nan 0.000 0.475 439 F N 2.549 122.653 119.950 0.257 0.000 2.403 439 F HA 0.314 4.841 4.527 -0.001 0.000 0.355 439 F C 0.018 175.915 175.800 0.160 0.000 1.119 439 F CA -0.969 57.130 58.000 0.165 0.000 1.007 439 F CB 1.056 40.097 39.000 0.068 0.000 1.194 439 F HN 0.314 nan 8.300 nan 0.000 0.443 440 N N 2.806 121.700 118.700 0.324 0.000 2.558 440 N HA 0.485 5.225 4.740 -0.000 0.000 0.242 440 N C 0.440 176.052 175.510 0.169 0.000 0.979 440 N CA 0.798 54.000 53.050 0.254 0.000 0.931 440 N CB 0.952 39.640 38.487 0.335 0.000 1.122 440 N HN 0.847 nan 8.380 nan 0.000 0.508 441 G N 4.734 113.618 108.800 0.141 0.000 2.547 441 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.271 441 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.271 441 G C -1.929 173.030 174.900 0.098 0.000 1.209 441 G CA -0.030 45.131 45.100 0.100 0.000 0.959 441 G HN 0.541 nan 8.290 nan 0.000 0.563 442 P HA 0.345 nan 4.420 nan 0.000 0.259 442 P C 0.079 177.374 177.300 -0.009 0.000 1.480 442 P CA 0.631 63.752 63.100 0.035 0.000 0.842 442 P CB -0.138 31.571 31.700 0.015 0.000 1.513 443 I N -0.248 120.306 120.570 -0.026 0.000 2.647 443 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 443 I C -0.595 175.321 176.117 -0.334 0.000 1.078 443 I CA -1.046 60.129 61.300 -0.207 0.000 1.048 443 I CB 3.316 41.159 38.000 -0.262 0.000 1.239 443 I HN -0.191 nan 8.210 nan 0.000 0.421 444 Q N 5.635 125.105 119.800 -0.549 0.000 2.340 444 Q HA 0.523 4.862 4.340 -0.000 0.000 0.268 444 Q C -2.050 173.567 176.000 -0.638 0.000 1.031 444 Q CA -0.545 54.822 55.803 -0.726 0.000 0.804 444 Q CB 1.755 30.072 28.738 -0.702 0.000 1.286 444 Q HN 0.463 nan 8.270 nan 0.000 0.448 445 F N 1.732 121.559 119.950 -0.205 0.000 2.467 445 F HA 0.305 4.832 4.527 -0.000 0.000 0.336 445 F C 0.072 175.796 175.800 -0.126 0.000 1.123 445 F CA -0.751 57.209 58.000 -0.067 0.000 0.964 445 F CB 1.779 40.817 39.000 0.063 0.000 1.136 445 F HN 0.503 nan 8.300 nan 0.000 0.447 446 E N 3.935 124.114 120.200 -0.036 0.000 2.014 446 E HA 0.135 4.485 4.350 -0.000 0.000 0.275 446 E C -1.596 174.951 176.600 -0.089 0.000 0.997 446 E CA -0.421 55.726 56.400 -0.422 0.000 0.804 446 E CB 0.558 29.978 29.700 -0.466 0.000 1.090 446 E HN 0.632 nan 8.360 nan 0.000 0.401 447 Y N 2.426 122.666 120.300 -0.100 0.000 2.419 447 Y HA 0.296 4.845 4.550 -0.001 0.000 0.328 447 Y C -0.287 175.747 175.900 0.224 0.000 1.162 447 Y CA -0.578 57.602 58.100 0.132 0.000 1.174 447 Y CB 1.866 40.506 38.460 0.300 0.000 1.228 447 Y HN 0.357 nan 8.280 nan 0.000 0.473 448 S N 6.040 121.604 115.700 -0.227 0.000 2.448 448 S HA 0.214 4.683 4.470 -0.000 0.000 0.320 448 S C 0.933 175.398 174.600 -0.225 0.000 1.071 448 S CA -0.740 57.395 58.200 -0.108 0.000 1.113 448 S CB 0.033 63.211 63.200 -0.036 0.000 0.972 448 S HN 0.835 nan 8.310 nan 0.000 0.465 449 I N 5.144 125.602 120.570 -0.186 0.000 2.567 449 I HA 0.000 4.170 4.170 -0.000 0.000 0.257 449 I C 0.655 176.584 176.117 -0.314 0.000 1.184 449 I CA 1.184 62.327 61.300 -0.262 0.000 1.451 449 I CB -0.030 37.605 38.000 -0.608 0.000 1.089 449 I HN 0.654 nan 8.210 nan 0.000 0.441 450 W N 0.630 121.893 121.300 -0.061 0.000 2.996 450 W HA 0.216 4.875 4.660 -0.000 0.000 0.270 450 W C 2.440 178.910 176.519 -0.082 0.000 1.280 450 W CA 0.774 58.074 57.345 -0.075 0.000 1.549 450 W CB -0.538 28.872 29.460 -0.084 0.000 1.079 450 W HN 0.400 nan 8.180 nan 0.000 0.629 451 S N -1.164 114.589 115.700 0.089 0.000 2.603 451 S HA 0.075 4.544 4.470 -0.000 0.000 0.232 451 S C 0.321 174.868 174.600 -0.088 0.000 1.016 451 S CA -0.114 58.092 58.200 0.010 0.000 0.976 451 S CB -0.533 62.673 63.200 0.011 0.000 0.921 451 S HN 0.109 nan 8.310 nan 0.000 0.516 452 N N 2.466 121.061 118.700 -0.175 0.000 2.699 452 N HA -0.195 4.545 4.740 -0.000 0.000 0.256 452 N C -0.473 174.830 175.510 -0.343 0.000 0.993 452 N CA 1.173 54.069 53.050 -0.256 0.000 0.759 452 N CB -0.834 37.645 38.487 -0.013 0.000 0.906 452 N HN 0.829 nan 8.380 nan 0.000 0.541 453 R N -0.782 119.378 120.500 -0.567 0.000 2.566 453 R HA 0.427 4.766 4.340 -0.000 0.000 0.271 453 R C -1.080 175.057 176.300 -0.272 0.000 1.071 453 R CA -0.879 55.054 56.100 -0.279 0.000 0.915 453 R CB 0.847 31.083 30.300 -0.106 0.000 1.228 453 R HN 0.050 nan 8.270 nan 0.000 0.449 454 I N 3.739 124.301 120.570 -0.013 0.000 2.578 454 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 454 I C 1.583 177.736 176.117 0.060 0.000 1.126 454 I CA -0.146 61.233 61.300 0.131 0.000 1.380 454 I CB 1.231 39.381 38.000 0.251 0.000 1.408 454 I HN 0.506 nan 8.210 nan 0.000 0.532 455 V N 6.239 126.169 119.914 0.025 0.000 2.244 455 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 455 V C 0.988 177.075 176.094 -0.012 0.000 1.042 455 V CA 1.451 63.751 62.300 -0.001 0.000 1.006 455 V CB -0.678 31.118 31.823 -0.045 0.000 0.641 455 V HN 0.895 nan 8.190 nan 0.000 0.446 456 R N -0.877 119.603 120.500 -0.035 0.000 2.707 456 R HA 0.655 4.994 4.340 -0.000 0.000 0.272 456 R C -2.171 174.111 176.300 -0.030 0.000 1.011 456 R CA -0.610 55.472 56.100 -0.028 0.000 0.893 456 R CB 2.184 32.451 30.300 -0.055 0.000 1.233 456 R HN -0.029 nan 8.270 nan 0.000 0.464 457 V N 3.631 123.512 119.914 -0.056 0.000 2.555 457 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 457 V C -0.171 175.819 176.094 -0.174 0.000 1.038 457 V CA -0.570 61.629 62.300 -0.169 0.000 0.887 457 V CB 1.692 33.415 31.823 -0.167 0.000 0.991 457 V HN 0.795 nan 8.190 nan 0.000 0.434 458 M N 4.783 124.236 119.600 -0.245 0.000 2.755 458 M HA 0.543 5.023 4.480 -0.000 0.000 0.273 458 M C -2.971 173.212 176.300 -0.196 0.000 1.278 458 M CA -1.757 53.437 55.300 -0.177 0.000 0.819 458 M CB 2.628 35.149 32.600 -0.132 0.000 1.694 458 M HN 0.279 nan 8.290 nan 0.000 0.460 459 P HA 0.257 nan 4.420 nan 0.000 0.279 459 P C -0.361 176.890 177.300 -0.082 0.000 1.239 459 P CA -0.095 62.947 63.100 -0.097 0.000 0.789 459 P CB 0.880 32.538 31.700 -0.070 0.000 0.933 460 A N 3.852 126.658 122.820 -0.022 0.000 1.940 460 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 460 A C 1.618 179.254 177.584 0.087 0.000 1.176 460 A CA 2.219 54.336 52.037 0.133 0.000 0.631 460 A CB -1.545 17.608 19.000 0.255 0.000 0.814 460 A HN 0.735 nan 8.150 nan 0.000 0.446 461 N N 0.633 119.307 118.700 -0.044 0.000 2.609 461 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 461 N C 1.113 176.493 175.510 -0.217 0.000 1.157 461 N CA 1.394 54.349 53.050 -0.158 0.000 0.918 461 N CB -0.738 37.658 38.487 -0.151 0.000 0.978 461 N HN 0.426 nan 8.380 nan 0.000 0.448 462 S N -0.095 115.506 115.700 -0.165 0.000 2.481 462 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 462 S C 1.647 175.999 174.600 -0.413 0.000 0.996 462 S CA 0.089 58.162 58.200 -0.212 0.000 0.942 462 S CB -0.560 62.572 63.200 -0.113 0.000 0.768 462 S HN 0.492 nan 8.310 nan 0.000 0.520 463 I N 0.595 120.943 120.570 -0.370 0.000 2.567 463 I HA 0.007 4.177 4.170 -0.000 0.000 0.257 463 I C 1.058 176.579 176.117 -0.994 0.000 1.184 463 I CA 1.179 62.167 61.300 -0.519 0.000 1.451 463 I CB 0.043 37.876 38.000 -0.279 0.000 1.089 463 I HN 0.277 nan 8.210 nan 0.000 0.441 464 L N 0.611 121.302 121.223 -0.887 0.000 2.728 464 L HA 0.143 4.482 4.340 -0.000 0.000 0.238 464 L C -0.579 175.949 176.870 -0.570 0.000 1.143 464 L CA -0.277 54.015 54.840 -0.914 0.000 0.937 464 L CB 0.028 41.611 42.059 -0.794 0.000 1.225 464 L HN 0.245 nan 8.230 nan 0.000 0.507 465 W N -0.667 120.557 121.300 -0.126 0.000 3.422 465 W HA -0.195 4.464 4.660 -0.001 0.000 0.444 465 W C -0.301 176.164 176.519 -0.090 0.000 1.806 465 W CA -0.405 56.889 57.345 -0.085 0.000 0.533 465 W CB -2.189 27.233 29.460 -0.063 0.000 2.872 465 W HN 0.161 nan 8.180 nan 0.000 0.563 466 c N 0.000 118.613 118.600 0.022 0.000 2.653 466 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 466 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 466 c CB 0.000 42.468 42.510 -0.070 0.000 2.134 466 c HN 0.000 nan 8.230 nan 0.000 0.568