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 3eoy_1_A DATA FIRST_RESID 294 DATA SEQUENCE PNLRYPIADV SGGIGMSPNY RFRQSMWIGI VSYSGSGLNW RVQVNSDIFI DATA SEQUENCE VDDYIHICLP AFDGFSIADG GDLSLNFVTG LLPPLLTGDT EPAFHNDVVT DATA SEQUENCE YGAQTVAIGL SSGGTPQYMS KNLWVEQWQD GVLRLRVEGG GSITHSNSKW DATA SEQUENCE PAMTVSYPRS F 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 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P C 0.000 177.306 177.300 0.009 0.000 1.155 294 P CA 0.000 63.106 63.100 0.011 0.000 0.800 294 P CB 0.000 31.706 31.700 0.010 0.000 0.726 295 N N 0.604 119.308 118.700 0.008 0.000 2.235 295 N HA 0.203 4.946 4.740 0.005 0.000 0.209 295 N C -0.331 175.182 175.510 0.005 0.000 1.122 295 N CA 0.212 53.265 53.050 0.006 0.000 0.845 295 N CB 0.185 38.674 38.487 0.003 0.000 1.004 295 N HN 0.247 nan 8.380 nan 0.000 0.499 296 L N 1.006 122.235 121.223 0.010 0.000 2.325 296 L HA 0.493 4.836 4.340 0.005 0.000 0.281 296 L C -0.257 176.628 176.870 0.023 0.000 1.004 296 L CA -0.846 54.000 54.840 0.009 0.000 0.823 296 L CB 1.519 43.584 42.059 0.009 0.000 1.236 296 L HN -0.121 nan 8.230 nan 0.000 0.415 297 R N 2.697 123.207 120.500 0.016 0.000 2.255 297 R HA 0.229 4.572 4.340 0.005 0.000 0.326 297 R C -0.629 175.697 176.300 0.044 0.000 0.986 297 R CA -0.875 55.249 56.100 0.041 0.000 0.847 297 R CB 1.133 31.449 30.300 0.028 0.000 1.111 297 R HN 0.393 nan 8.270 nan 0.000 0.452 298 Y N 5.666 125.939 120.300 -0.045 0.000 2.903 298 Y HA -0.052 4.501 4.550 0.005 0.000 0.338 298 Y C -0.862 174.962 175.900 -0.127 0.000 1.265 298 Y CA -0.468 57.590 58.100 -0.070 0.000 1.532 298 Y CB 0.656 39.098 38.460 -0.030 0.000 1.293 298 Y HN 0.485 nan 8.280 nan 0.000 0.609 299 P HA 0.036 nan 4.420 nan 0.000 0.249 299 P C -0.380 176.570 177.300 -0.583 0.000 1.229 299 P CA 0.535 62.803 63.100 -1.388 0.000 0.788 299 P CB 0.203 30.848 31.700 -1.759 0.000 1.072 300 I N 1.091 121.467 120.570 -0.323 0.000 2.416 300 I HA 0.401 4.574 4.170 0.005 0.000 0.288 300 I C 0.839 176.924 176.117 -0.053 0.000 1.051 300 I CA -0.600 60.601 61.300 -0.164 0.000 1.375 300 I CB 0.550 38.478 38.000 -0.120 0.000 1.407 300 I HN -0.006 nan 8.210 nan 0.000 0.516 301 A N 5.201 128.009 122.820 -0.020 0.000 2.535 301 A HA 0.498 4.821 4.320 0.005 0.000 0.296 301 A C -1.221 176.376 177.584 0.021 0.000 1.248 301 A CA -0.661 51.394 52.037 0.030 0.000 0.686 301 A CB 0.971 20.023 19.000 0.086 0.000 1.315 301 A HN 0.549 nan 8.150 nan 0.000 0.460 302 D N -0.091 120.328 120.400 0.031 0.000 2.316 302 D HA 0.480 5.123 4.640 0.005 0.000 0.245 302 D C -1.095 175.223 176.300 0.029 0.000 1.171 302 D CA 0.296 54.311 54.000 0.024 0.000 0.856 302 D CB 0.917 41.730 40.800 0.022 0.000 1.090 302 D HN 0.228 nan 8.370 nan 0.000 0.476 303 V N 4.062 123.989 119.914 0.023 0.000 2.349 303 V HA 0.228 4.351 4.120 0.005 0.000 0.284 303 V C -0.116 175.989 176.094 0.019 0.000 1.014 303 V CA -0.589 61.726 62.300 0.025 0.000 0.826 303 V CB 0.849 32.687 31.823 0.025 0.000 1.009 303 V HN 0.918 nan 8.190 nan 0.000 0.431 304 S N 3.108 118.820 115.700 0.020 0.000 3.436 304 S HA -0.142 4.331 4.470 0.005 0.000 0.393 304 S C 1.353 175.960 174.600 0.012 0.000 0.914 304 S CA 0.946 59.156 58.200 0.016 0.000 1.317 304 S CB -1.715 61.494 63.200 0.015 0.000 0.920 304 S HN 2.549 nan 8.310 nan 0.000 0.564 305 G N 0.905 109.712 108.800 0.012 0.000 2.609 305 G HA2 -0.118 3.844 3.960 0.005 0.000 0.235 305 G HA3 -0.118 3.844 3.960 0.005 0.000 0.235 305 G C 1.017 175.922 174.900 0.008 0.000 1.177 305 G CA 0.617 45.723 45.100 0.009 0.000 0.707 305 G HN 2.224 nan 8.290 nan 0.000 0.513 306 G N -0.393 108.412 108.800 0.007 0.000 2.502 306 G HA2 0.588 4.551 3.960 0.005 0.000 0.305 306 G HA3 0.588 4.551 3.960 0.005 0.000 0.305 306 G C 0.055 174.957 174.900 0.004 0.000 1.190 306 G CA -0.620 44.483 45.100 0.005 0.000 0.933 306 G HN 0.677 nan 8.290 nan 0.000 0.503 307 I N 1.703 122.273 120.570 -0.000 0.000 2.421 307 I HA 0.336 4.509 4.170 0.005 0.000 0.291 307 I C 1.088 177.201 176.117 -0.007 0.000 1.089 307 I CA 0.331 61.629 61.300 -0.004 0.000 1.354 307 I CB 0.464 38.458 38.000 -0.010 0.000 1.413 307 I HN 0.545 nan 8.210 nan 0.000 0.513 308 G N 6.167 114.964 108.800 -0.005 0.000 3.243 308 G HA2 0.626 4.589 3.960 0.005 0.000 0.248 308 G HA3 0.626 4.589 3.960 0.005 0.000 0.248 308 G C -1.210 173.680 174.900 -0.017 0.000 1.267 308 G CA -0.727 44.370 45.100 -0.004 0.000 0.906 308 G HN 0.442 nan 8.290 nan 0.000 0.592 309 M N 1.368 120.967 119.600 -0.002 0.000 2.243 309 M HA 0.513 4.995 4.480 0.005 0.000 0.324 309 M C 0.144 176.471 176.300 0.044 0.000 1.031 309 M CA -0.543 54.750 55.300 -0.012 0.000 0.949 309 M CB 1.724 34.334 32.600 0.017 0.000 1.615 309 M HN 0.510 nan 8.290 nan 0.000 0.430 310 S N 5.624 121.346 115.700 0.037 0.000 2.546 310 S HA 0.131 4.604 4.470 0.005 0.000 0.290 310 S C -1.892 172.825 174.600 0.194 0.000 1.262 310 S CA -0.890 57.394 58.200 0.141 0.000 1.083 310 S CB 0.470 63.823 63.200 0.254 0.000 0.859 310 S HN 0.593 nan 8.310 nan 0.000 0.495 311 P HA -0.052 nan 4.420 nan 0.000 0.219 311 P C 0.502 177.912 177.300 0.185 0.000 1.146 311 P CA 1.142 64.337 63.100 0.159 0.000 0.808 311 P CB -0.016 31.761 31.700 0.128 0.000 0.779 312 N N -2.124 116.704 118.700 0.214 0.000 2.381 312 N HA -0.183 4.560 4.740 0.005 0.000 0.182 312 N C 1.543 177.202 175.510 0.248 0.000 1.025 312 N CA 0.506 53.677 53.050 0.201 0.000 0.888 312 N CB -0.599 38.008 38.487 0.201 0.000 0.965 312 N HN 0.227 nan 8.380 nan 0.000 0.438 313 Y N 1.531 121.937 120.300 0.176 0.000 2.314 313 Y HA 0.105 4.658 4.550 0.005 0.000 0.294 313 Y C 1.889 177.821 175.900 0.054 0.000 1.119 313 Y CA 1.035 59.180 58.100 0.075 0.000 1.179 313 Y CB 0.092 38.432 38.460 -0.201 0.000 1.025 313 Y HN -0.130 nan 8.280 nan 0.000 0.541 314 R N -1.102 119.366 120.500 -0.054 0.000 2.062 314 R HA 0.000 4.343 4.340 0.005 0.000 0.229 314 R C -0.466 175.881 176.300 0.078 0.000 1.128 314 R CA 1.147 57.201 56.100 -0.077 0.000 0.960 314 R CB -0.203 30.138 30.300 0.069 0.000 0.855 314 R HN 0.243 nan 8.270 nan 0.000 0.432 315 F N 0.644 120.577 119.950 -0.028 0.000 2.573 315 F HA 0.420 4.950 4.527 0.003 0.000 0.316 315 F C -1.187 174.645 175.800 0.053 0.000 1.148 315 F CA -1.226 56.782 58.000 0.014 0.000 0.940 315 F CB 1.611 40.623 39.000 0.020 0.000 1.214 315 F HN -0.276 nan 8.300 nan 0.000 0.448 316 R N 5.421 125.592 120.500 -0.549 0.000 2.510 316 R HA 0.329 4.672 4.340 0.005 0.000 0.294 316 R C -1.737 174.227 176.300 -0.561 0.000 1.056 316 R CA -0.503 55.349 56.100 -0.412 0.000 0.918 316 R CB 1.648 31.845 30.300 -0.172 0.000 1.187 316 R HN 0.835 nan 8.270 nan 0.000 0.437 317 Q N 2.662 122.150 119.800 -0.519 0.000 2.282 317 Q HA 0.493 4.836 4.340 0.005 0.000 0.260 317 Q C -1.278 174.583 176.000 -0.232 0.000 0.964 317 Q CA -0.289 55.296 55.803 -0.365 0.000 0.880 317 Q CB 2.112 30.748 28.738 -0.170 0.000 1.286 317 Q HN 0.650 nan 8.270 nan 0.000 0.445 318 S N 2.685 118.219 115.700 -0.277 0.000 3.121 318 S HA 0.743 5.216 4.470 0.005 0.000 0.324 318 S C -1.552 172.950 174.600 -0.164 0.000 1.192 318 S CA -0.644 57.453 58.200 -0.172 0.000 0.937 318 S CB 1.401 64.525 63.200 -0.127 0.000 1.336 318 S HN 0.699 nan 8.310 nan 0.000 0.664 319 M N 0.818 120.386 119.600 -0.054 0.000 2.534 319 M HA 0.375 4.858 4.480 0.005 0.000 0.280 319 M C -2.501 173.906 176.300 0.178 0.000 1.217 319 M CA -0.348 54.965 55.300 0.022 0.000 0.893 319 M CB 2.316 34.919 32.600 0.005 0.000 1.730 319 M HN 0.773 nan 8.290 nan 0.000 0.483 320 W N 4.835 126.142 121.300 0.012 0.000 2.781 320 W HA 0.715 5.379 4.660 0.007 0.000 0.333 320 W C -2.088 174.456 176.519 0.043 0.000 1.047 320 W CA -0.568 56.823 57.345 0.076 0.000 1.236 320 W CB 0.918 30.503 29.460 0.208 0.000 1.394 320 W HN 0.434 nan 8.180 nan 0.000 0.466 321 I N 7.627 127.894 120.570 -0.505 0.000 2.668 321 I HA 0.587 4.760 4.170 0.005 0.000 0.276 321 I C 0.561 176.111 176.117 -0.945 0.000 1.139 321 I CA -0.365 60.568 61.300 -0.612 0.000 1.133 321 I CB 0.270 38.106 38.000 -0.272 0.000 1.327 321 I HN 0.541 nan 8.210 nan 0.000 0.520 322 G N 4.791 112.485 108.800 -1.844 0.000 3.243 322 G HA2 0.725 4.688 3.960 0.005 0.000 0.248 322 G HA3 0.725 4.688 3.960 0.005 0.000 0.248 322 G C -0.873 173.518 174.900 -0.849 0.000 1.267 322 G CA -0.512 43.820 45.100 -1.280 0.000 0.906 322 G HN 0.104 nan 8.290 nan 0.000 0.592 323 I N 1.239 121.648 120.570 -0.267 0.000 2.378 323 I HA 0.387 4.560 4.170 0.005 0.000 0.291 323 I C -0.232 175.899 176.117 0.023 0.000 0.992 323 I CA -0.856 60.363 61.300 -0.135 0.000 1.154 323 I CB 1.066 39.025 38.000 -0.068 0.000 1.315 323 I HN -0.010 nan 8.210 nan 0.000 0.448 324 V N 5.711 125.575 119.914 -0.084 0.000 2.439 324 V HA 0.465 4.588 4.120 0.005 0.000 0.282 324 V C 0.246 176.239 176.094 -0.168 0.000 1.039 324 V CA -0.262 61.964 62.300 -0.123 0.000 0.913 324 V CB 1.610 33.239 31.823 -0.323 0.000 0.983 324 V HN 0.848 nan 8.190 nan 0.000 0.460 325 S N 4.219 119.802 115.700 -0.196 0.000 2.647 325 S HA 0.545 5.018 4.470 0.005 0.000 0.300 325 S C -0.982 173.400 174.600 -0.363 0.000 1.129 325 S CA -0.512 57.544 58.200 -0.240 0.000 1.029 325 S CB 1.194 64.296 63.200 -0.163 0.000 1.007 325 S HN 0.624 nan 8.310 nan 0.000 0.484 326 Y N 2.158 121.958 120.300 -0.833 0.000 2.326 326 Y HA 0.705 5.258 4.550 0.005 0.000 0.324 326 Y C 0.331 175.903 175.900 -0.548 0.000 1.291 326 Y CA 0.120 57.710 58.100 -0.850 0.000 1.348 326 Y CB 1.161 38.685 38.460 -1.560 0.000 1.294 326 Y HN 0.709 nan 8.280 nan 0.000 0.525 327 S N 1.468 116.421 115.700 -1.246 0.000 2.586 327 S HA 0.646 5.119 4.470 0.005 0.000 0.277 327 S C -1.105 173.040 174.600 -0.759 0.000 1.131 327 S CA 0.023 57.786 58.200 -0.728 0.000 0.848 327 S CB 0.766 63.725 63.200 -0.402 0.000 1.091 327 S HN 1.709 nan 8.310 nan 0.000 0.453 328 G N 1.295 109.879 108.800 -0.361 0.000 2.326 328 G HA2 0.426 4.389 3.960 0.005 0.000 0.299 328 G HA3 0.426 4.389 3.960 0.005 0.000 0.299 328 G C -0.049 174.830 174.900 -0.035 0.000 1.643 328 G CA 0.242 45.223 45.100 -0.199 0.000 0.916 328 G HN 1.791 nan 8.290 nan 0.000 0.700 329 S N -0.648 115.048 115.700 -0.006 0.000 3.641 329 S HA 0.066 4.539 4.470 0.005 0.000 0.346 329 S C 2.537 177.163 174.600 0.043 0.000 1.074 329 S CA 2.422 60.643 58.200 0.036 0.000 1.026 329 S CB -1.251 61.995 63.200 0.077 0.000 0.908 329 S HN 2.951 nan 8.310 nan 0.000 0.479 330 G N -0.565 108.245 108.800 0.016 0.000 2.284 330 G HA2 -0.328 3.634 3.960 0.005 0.000 0.261 330 G HA3 -0.328 3.634 3.960 0.005 0.000 0.261 330 G C 0.063 174.995 174.900 0.054 0.000 0.997 330 G CA 0.413 45.528 45.100 0.024 0.000 0.621 330 G HN 0.734 nan 8.290 nan 0.000 0.534 331 L N 1.455 122.738 121.223 0.100 0.000 2.360 331 L HA 0.407 4.750 4.340 0.005 0.000 0.276 331 L C -0.148 176.815 176.870 0.154 0.000 1.121 331 L CA -0.363 54.598 54.840 0.203 0.000 0.845 331 L CB 0.546 42.824 42.059 0.365 0.000 1.143 331 L HN 0.157 nan 8.230 nan 0.000 0.452 332 N N 5.013 123.832 118.700 0.199 0.000 2.260 332 N HA 0.573 5.315 4.740 0.005 0.000 0.293 332 N C -1.479 174.221 175.510 0.317 0.000 1.058 332 N CA -0.482 52.632 53.050 0.106 0.000 0.824 332 N CB 2.765 41.278 38.487 0.042 0.000 1.551 332 N HN 0.637 nan 8.380 nan 0.000 0.475 333 W N 0.246 121.652 121.300 0.177 0.000 3.319 333 W HA 0.418 5.081 4.660 0.004 0.000 0.300 333 W C -1.472 175.140 176.519 0.155 0.000 1.244 333 W CA -0.856 56.607 57.345 0.197 0.000 1.193 333 W CB 0.871 30.555 29.460 0.374 0.000 1.359 333 W HN 0.486 nan 8.180 nan 0.000 0.568 334 R N 0.718 121.519 120.500 0.502 0.000 2.867 334 R HA 0.908 5.251 4.340 0.005 0.000 0.268 334 R C -1.855 174.627 176.300 0.304 0.000 1.014 334 R CA -1.004 55.262 56.100 0.277 0.000 0.946 334 R CB 2.344 32.705 30.300 0.101 0.000 1.208 334 R HN 0.272 nan 8.270 nan 0.000 0.477 335 V N 0.854 120.839 119.914 0.117 0.000 2.851 335 V HA 0.256 4.379 4.120 0.005 0.000 0.307 335 V C -0.803 175.216 176.094 -0.126 0.000 1.129 335 V CA -0.949 61.364 62.300 0.020 0.000 0.932 335 V CB 1.933 33.754 31.823 -0.004 0.000 1.024 335 V HN 0.712 nan 8.190 nan 0.000 0.426 336 Q N 2.179 121.906 119.800 -0.122 0.000 2.261 336 Q HA 0.685 5.028 4.340 0.005 0.000 0.252 336 Q C -1.310 174.547 176.000 -0.237 0.000 0.915 336 Q CA 0.090 55.774 55.803 -0.200 0.000 0.915 336 Q CB 1.908 30.561 28.738 -0.141 0.000 1.204 336 Q HN 0.693 nan 8.270 nan 0.000 0.421 337 V N 3.744 123.444 119.914 -0.357 0.000 3.114 337 V HA 0.495 4.618 4.120 0.005 0.000 0.308 337 V C -1.738 174.166 176.094 -0.317 0.000 1.168 337 V CA -0.757 61.369 62.300 -0.290 0.000 1.015 337 V CB 2.893 34.539 31.823 -0.295 0.000 1.050 337 V HN 0.908 nan 8.190 nan 0.000 0.433 338 N N 2.437 121.046 118.700 -0.151 0.000 2.524 338 N HA 0.674 5.417 4.740 0.005 0.000 0.261 338 N C -1.198 174.323 175.510 0.018 0.000 0.998 338 N CA -0.284 52.709 53.050 -0.094 0.000 0.915 338 N CB 1.786 40.240 38.487 -0.056 0.000 1.187 338 N HN 0.844 nan 8.380 nan 0.000 0.507 339 S N 0.663 116.418 115.700 0.092 0.000 2.542 339 S HA 0.515 4.988 4.470 0.005 0.000 0.293 339 S C -0.792 173.881 174.600 0.121 0.000 1.089 339 S CA -1.018 57.283 58.200 0.170 0.000 0.961 339 S CB 1.967 65.352 63.200 0.308 0.000 1.062 339 S HN 0.207 nan 8.310 nan 0.000 0.483 340 D N 0.883 121.310 120.400 0.045 0.000 2.329 340 D HA 0.477 5.120 4.640 0.005 0.000 0.246 340 D C -0.411 175.723 176.300 -0.277 0.000 1.111 340 D CA 0.002 53.895 54.000 -0.180 0.000 0.941 340 D CB 0.938 41.577 40.800 -0.270 0.000 1.169 340 D HN 0.556 nan 8.370 nan 0.000 0.441 341 I N 1.596 121.833 120.570 -0.555 0.000 2.512 341 I HA 0.244 4.417 4.170 0.005 0.000 0.287 341 I C -1.105 174.638 176.117 -0.624 0.000 1.069 341 I CA -0.641 60.416 61.300 -0.404 0.000 1.056 341 I CB 1.231 39.114 38.000 -0.194 0.000 1.229 341 I HN 0.081 nan 8.210 nan 0.000 0.429 342 F N 6.423 126.383 119.950 0.017 0.000 2.520 342 F HA 0.590 5.120 4.527 0.004 0.000 0.322 342 F C -0.015 175.763 175.800 -0.036 0.000 1.103 342 F CA -0.692 57.290 58.000 -0.030 0.000 0.926 342 F CB 1.690 40.764 39.000 0.123 0.000 1.154 342 F HN 0.129 nan 8.300 nan 0.000 0.453 343 I N 4.061 124.644 120.570 0.021 0.000 2.382 343 I HA 0.430 4.603 4.170 0.005 0.000 0.285 343 I C -1.114 175.002 176.117 -0.002 0.000 1.007 343 I CA -0.782 60.490 61.300 -0.047 0.000 1.142 343 I CB 1.460 39.385 38.000 -0.125 0.000 1.289 343 I HN 0.220 nan 8.210 nan 0.000 0.453 344 V N 6.021 125.976 119.914 0.069 0.000 2.378 344 V HA 0.372 4.495 4.120 0.005 0.000 0.288 344 V C 0.107 176.149 176.094 -0.087 0.000 1.016 344 V CA -0.433 61.899 62.300 0.054 0.000 0.840 344 V CB 0.986 32.914 31.823 0.175 0.000 0.994 344 V HN 0.839 nan 8.190 nan 0.000 0.431 345 D N 3.037 123.193 120.400 -0.407 0.000 3.798 345 D HA -0.228 4.415 4.640 0.005 0.000 0.150 345 D C 0.470 176.542 176.300 -0.379 0.000 0.953 345 D CA 1.647 55.194 54.000 -0.755 0.000 1.089 345 D CB -0.299 40.362 40.800 -0.233 0.000 0.535 345 D HN 0.687 nan 8.370 nan 0.000 0.563 346 D N 0.296 120.657 120.400 -0.065 0.000 2.358 346 D HA 0.125 4.768 4.640 0.005 0.000 0.224 346 D C -0.037 176.109 176.300 -0.256 0.000 1.123 346 D CA 0.273 54.205 54.000 -0.114 0.000 0.833 346 D CB 0.044 40.748 40.800 -0.159 0.000 0.946 346 D HN 0.246 nan 8.370 nan 0.000 0.505 347 Y N 0.126 120.287 120.300 -0.233 0.000 2.528 347 Y HA 0.514 5.067 4.550 0.005 0.000 0.335 347 Y C 0.077 175.676 175.900 -0.503 0.000 1.093 347 Y CA -1.157 56.728 58.100 -0.358 0.000 1.134 347 Y CB 2.397 40.669 38.460 -0.313 0.000 1.253 347 Y HN -0.217 nan 8.280 nan 0.000 0.478 348 I N 1.974 122.194 120.570 -0.584 0.000 2.499 348 I HA 0.395 4.568 4.170 0.005 0.000 0.288 348 I C -1.537 174.183 176.117 -0.662 0.000 1.048 348 I CA -0.484 60.456 61.300 -0.600 0.000 1.062 348 I CB 1.062 38.654 38.000 -0.681 0.000 1.238 348 I HN 0.633 nan 8.210 nan 0.000 0.426 349 H N 7.890 126.940 119.070 -0.035 0.000 2.489 349 H HA 0.511 5.070 4.556 0.005 0.000 0.343 349 H C -0.924 174.471 175.328 0.110 0.000 1.086 349 H CA -0.565 55.542 56.048 0.099 0.000 1.198 349 H CB 2.204 32.100 29.762 0.225 0.000 1.490 349 H HN 0.482 nan 8.280 nan 0.000 0.504 350 I N 2.895 123.618 120.570 0.255 0.000 2.390 350 I HA 0.144 4.317 4.170 0.005 0.000 0.283 350 I C -0.066 176.224 176.117 0.288 0.000 1.016 350 I CA -0.535 60.905 61.300 0.233 0.000 1.151 350 I CB 0.966 39.123 38.000 0.262 0.000 1.293 350 I HN 0.423 nan 8.210 nan 0.000 0.458 351 C N 7.386 126.852 119.300 0.275 0.000 2.210 351 C HA 0.347 4.810 4.460 0.005 0.000 0.377 351 C C 0.744 175.889 174.990 0.258 0.000 1.037 351 C CA -0.757 58.431 59.018 0.283 0.000 1.405 351 C CB -1.614 26.324 27.740 0.330 0.000 1.802 351 C HN 0.560 nan 8.230 nan 0.000 0.495 352 L N 6.420 127.808 121.223 0.275 0.000 2.410 352 L HA 0.269 4.612 4.340 0.005 0.000 0.273 352 L C -1.477 175.557 176.870 0.273 0.000 1.144 352 L CA -0.918 54.089 54.840 0.278 0.000 0.863 352 L CB 0.525 42.766 42.059 0.303 0.000 1.140 352 L HN 0.342 nan 8.230 nan 0.000 0.463 353 P HA 0.187 nan 4.420 nan 0.000 0.277 353 P C -0.827 176.672 177.300 0.332 0.000 1.271 353 P CA -0.604 62.636 63.100 0.234 0.000 0.795 353 P CB 0.972 32.776 31.700 0.174 0.000 1.101 354 A N 0.828 123.805 122.820 0.260 0.000 2.407 354 A HA 0.554 4.877 4.320 0.005 0.000 0.248 354 A C -0.134 177.638 177.584 0.314 0.000 1.082 354 A CA 0.101 52.285 52.037 0.246 0.000 0.785 354 A CB -0.806 18.276 19.000 0.137 0.000 1.020 354 A HN 0.555 nan 8.150 nan 0.000 0.489 355 F N -0.772 119.266 119.950 0.148 0.000 2.685 355 F HA 0.682 5.212 4.527 0.004 0.000 0.315 355 F C -1.130 174.736 175.800 0.110 0.000 1.126 355 F CA -1.576 56.468 58.000 0.074 0.000 0.950 355 F CB 1.059 40.059 39.000 0.001 0.000 1.360 355 F HN 0.398 nan 8.300 nan 0.000 0.469 356 D N 0.216 120.673 120.400 0.094 0.000 2.198 356 D HA 0.623 5.266 4.640 0.005 0.000 0.247 356 D C -0.190 175.988 176.300 -0.204 0.000 1.010 356 D CA -0.167 53.789 54.000 -0.073 0.000 0.880 356 D CB 2.005 42.723 40.800 -0.138 0.000 1.209 356 D HN 1.008 nan 8.370 nan 0.000 0.451 357 G N -0.099 108.452 108.800 -0.415 0.000 2.921 357 G HA2 0.590 4.553 3.960 0.005 0.000 0.291 357 G HA3 0.590 4.553 3.960 0.005 0.000 0.291 357 G C -1.231 172.906 174.900 -1.271 0.000 1.370 357 G CA -0.553 43.868 45.100 -1.131 0.000 0.847 357 G HN 0.271 nan 8.290 nan 0.000 0.532 358 F N -0.044 119.135 119.950 -1.285 0.000 2.590 358 F HA 0.610 5.140 4.527 0.005 0.000 0.379 358 F C 1.333 177.001 175.800 -0.219 0.000 1.154 358 F CA -0.583 57.030 58.000 -0.645 0.000 1.136 358 F CB 0.263 38.892 39.000 -0.619 0.000 1.601 358 F HN 0.283 nan 8.300 nan 0.000 0.504 359 S N 1.216 116.994 115.700 0.130 0.000 2.554 359 S HA 0.278 4.751 4.470 0.005 0.000 0.290 359 S C -0.410 174.454 174.600 0.440 0.000 1.309 359 S CA -0.001 58.208 58.200 0.015 0.000 1.047 359 S CB -0.505 62.644 63.200 -0.085 0.000 0.828 359 S HN 0.467 nan 8.310 nan 0.000 0.509 360 I N -1.344 119.516 120.570 0.482 0.000 2.722 360 I HA 0.846 5.019 4.170 0.005 0.000 0.295 360 I C -0.250 176.122 176.117 0.425 0.000 1.161 360 I CA -1.354 60.183 61.300 0.394 0.000 1.032 360 I CB 1.752 39.754 38.000 0.003 0.000 1.244 360 I HN 0.600 nan 8.210 nan 0.000 0.421 361 A N 3.560 126.676 122.820 0.493 0.000 2.296 361 A HA 0.262 4.585 4.320 0.005 0.000 0.264 361 A C 0.602 178.333 177.584 0.245 0.000 1.097 361 A CA 0.174 52.399 52.037 0.312 0.000 0.811 361 A CB 0.425 19.570 19.000 0.242 0.000 1.072 361 A HN 0.948 nan 8.150 nan 0.000 0.495 362 D N -0.294 120.201 120.400 0.159 0.000 2.117 362 D HA 0.054 4.697 4.640 0.005 0.000 0.197 362 D C 0.942 177.312 176.300 0.116 0.000 0.987 362 D CA 1.972 56.037 54.000 0.110 0.000 0.829 362 D CB -0.023 40.826 40.800 0.081 0.000 0.961 362 D HN 0.664 nan 8.370 nan 0.000 0.460 363 G N -1.339 107.530 108.800 0.116 0.000 2.487 363 G HA2 0.608 4.571 3.960 0.005 0.000 0.314 363 G HA3 0.608 4.571 3.960 0.005 0.000 0.314 363 G C -0.345 174.604 174.900 0.081 0.000 1.267 363 G CA -0.153 45.001 45.100 0.089 0.000 0.937 363 G HN 0.289 nan 8.290 nan 0.000 0.481 364 G N 0.702 109.544 108.800 0.070 0.000 2.682 364 G HA2 0.632 4.595 3.960 0.005 0.000 0.290 364 G HA3 0.632 4.595 3.960 0.005 0.000 0.290 364 G C -1.838 172.977 174.900 -0.141 0.000 1.425 364 G CA -0.708 44.340 45.100 -0.085 0.000 0.807 364 G HN 0.415 nan 8.290 nan 0.000 0.482 365 D N 0.148 120.343 120.400 -0.342 0.000 2.502 365 D HA 0.419 5.062 4.640 0.005 0.000 0.249 365 D C -1.054 175.105 176.300 -0.234 0.000 1.092 365 D CA -0.302 53.559 54.000 -0.232 0.000 0.839 365 D CB 2.886 43.557 40.800 -0.215 0.000 1.264 365 D HN 0.145 nan 8.370 nan 0.000 0.511 366 L N 1.746 122.920 121.223 -0.082 0.000 2.287 366 L HA 0.310 4.653 4.340 0.005 0.000 0.287 366 L C -0.589 176.210 176.870 -0.118 0.000 1.022 366 L CA -0.187 54.612 54.840 -0.069 0.000 0.814 366 L CB 1.331 43.409 42.059 0.032 0.000 1.217 366 L HN 0.174 nan 8.230 nan 0.000 0.420 367 S N 5.788 121.388 115.700 -0.168 0.000 2.498 367 S HA 0.611 5.084 4.470 0.005 0.000 0.317 367 S C -0.525 173.953 174.600 -0.204 0.000 1.090 367 S CA -0.641 57.454 58.200 -0.176 0.000 1.089 367 S CB 1.043 64.135 63.200 -0.180 0.000 0.997 367 S HN 0.420 nan 8.310 nan 0.000 0.470 368 L N 3.292 124.330 121.223 -0.308 0.000 2.265 368 L HA 0.428 4.770 4.340 0.005 0.000 0.288 368 L C 0.196 176.666 176.870 -0.667 0.000 1.058 368 L CA -0.687 53.822 54.840 -0.551 0.000 0.809 368 L CB 0.338 41.715 42.059 -1.136 0.000 1.179 368 L HN 0.544 nan 8.230 nan 0.000 0.429 369 N N 2.397 120.923 118.700 -0.290 0.000 2.521 369 N HA 0.196 4.939 4.740 0.005 0.000 0.236 369 N C 0.140 175.586 175.510 -0.107 0.000 1.067 369 N CA -0.247 52.700 53.050 -0.172 0.000 0.939 369 N CB 0.353 38.840 38.487 0.000 0.000 1.201 369 N HN 0.322 nan 8.380 nan 0.000 0.511 370 F N 2.052 121.960 119.950 -0.070 0.000 2.811 370 F HA 0.085 4.614 4.527 0.004 0.000 0.301 370 F C 1.791 177.641 175.800 0.084 0.000 1.151 370 F CA -0.077 57.881 58.000 -0.071 0.000 1.412 370 F CB -0.014 38.908 39.000 -0.130 0.000 1.113 370 F HN 0.355 nan 8.300 nan 0.000 0.579 371 V N -0.739 119.296 119.914 0.201 0.000 2.720 371 V HA -0.140 3.982 4.120 0.005 0.000 0.256 371 V C 0.948 177.145 176.094 0.171 0.000 1.082 371 V CA 1.643 64.030 62.300 0.145 0.000 1.101 371 V CB -1.391 30.470 31.823 0.063 0.000 0.693 371 V HN 0.458 nan 8.190 nan 0.000 0.479 372 T N -3.703 110.999 114.554 0.245 0.000 2.932 372 T HA 0.628 4.981 4.350 0.005 0.000 0.318 372 T C 0.334 175.239 174.700 0.341 0.000 1.265 372 T CA 0.218 62.451 62.100 0.222 0.000 1.036 372 T CB 1.978 70.916 68.868 0.116 0.000 1.209 372 T HN 0.706 nan 8.240 nan 0.000 0.484 373 G N 1.012 109.952 108.800 0.233 0.000 2.255 373 G HA2 -0.124 3.839 3.960 0.005 0.000 0.196 373 G HA3 -0.124 3.839 3.960 0.005 0.000 0.196 373 G C -0.146 174.947 174.900 0.320 0.000 0.998 373 G CA -0.300 44.886 45.100 0.142 0.000 0.656 373 G HN 0.909 nan 8.290 nan 0.000 0.490 374 L N 1.163 122.628 121.223 0.403 0.000 2.417 374 L HA 0.581 4.924 4.340 0.005 0.000 0.268 374 L C 0.293 177.249 176.870 0.143 0.000 1.158 374 L CA -0.882 54.136 54.840 0.296 0.000 0.819 374 L CB 0.813 43.001 42.059 0.214 0.000 1.112 374 L HN 0.003 nan 8.230 nan 0.000 0.458 375 L N 4.268 125.547 121.223 0.093 0.000 2.282 375 L HA 0.446 4.789 4.340 0.005 0.000 0.288 375 L C -2.017 174.867 176.870 0.022 0.000 1.033 375 L CA -1.714 53.153 54.840 0.045 0.000 0.807 375 L CB 0.612 42.687 42.059 0.025 0.000 1.209 375 L HN 0.284 nan 8.230 nan 0.000 0.423 376 P HA -0.019 nan 4.420 nan 0.000 0.266 376 P C -1.995 175.301 177.300 -0.006 0.000 1.180 376 P CA -0.397 62.707 63.100 0.006 0.000 0.765 376 P CB -0.027 31.677 31.700 0.007 0.000 0.806 377 P HA 0.128 nan 4.420 nan 0.000 0.244 377 P C -0.306 176.981 177.300 -0.023 0.000 1.632 377 P CA 0.261 63.351 63.100 -0.017 0.000 0.944 377 P CB 0.247 31.933 31.700 -0.024 0.000 1.569 378 L N 0.772 121.983 121.223 -0.020 0.000 2.380 378 L HA 0.273 4.616 4.340 0.005 0.000 0.273 378 L C 0.524 177.390 176.870 -0.007 0.000 1.138 378 L CA -0.429 54.393 54.840 -0.029 0.000 0.832 378 L CB 0.692 42.729 42.059 -0.037 0.000 1.124 378 L HN -0.039 nan 8.230 nan 0.000 0.454 379 L N 2.362 123.574 121.223 -0.019 0.000 2.334 379 L HA 0.329 4.672 4.340 0.005 0.000 0.273 379 L C 1.282 178.162 176.870 0.016 0.000 1.013 379 L CA -0.618 54.227 54.840 0.008 0.000 0.816 379 L CB 1.801 43.860 42.059 -0.001 0.000 1.278 379 L HN 0.574 nan 8.230 nan 0.000 0.431 380 T N 1.040 115.640 114.554 0.077 0.000 2.803 380 T HA -0.148 4.205 4.350 0.005 0.000 0.269 380 T C 1.695 176.497 174.700 0.170 0.000 1.052 380 T CA 1.719 63.908 62.100 0.148 0.000 1.136 380 T CB -0.132 68.857 68.868 0.202 0.000 0.864 380 T HN 0.938 nan 8.240 nan 0.000 0.467 381 G N 1.058 109.921 108.800 0.104 0.000 2.471 381 G HA2 -0.151 3.812 3.960 0.005 0.000 0.219 381 G HA3 -0.151 3.812 3.960 0.005 0.000 0.219 381 G C 1.225 176.061 174.900 -0.108 0.000 1.125 381 G CA 0.417 45.544 45.100 0.045 0.000 0.775 381 G HN 0.397 nan 8.290 nan 0.000 0.548 382 D N 0.340 120.674 120.400 -0.110 0.000 2.312 382 D HA -0.075 4.568 4.640 0.005 0.000 0.211 382 D C 2.623 178.751 176.300 -0.286 0.000 0.964 382 D CA 1.431 55.328 54.000 -0.173 0.000 0.877 382 D CB 0.014 40.728 40.800 -0.142 0.000 0.924 382 D HN 0.488 nan 8.370 nan 0.000 0.515 383 T N -1.909 112.451 114.554 -0.323 0.000 3.129 383 T HA 0.006 4.359 4.350 0.005 0.000 0.251 383 T C 0.664 174.940 174.700 -0.706 0.000 1.117 383 T CA -0.341 61.490 62.100 -0.450 0.000 1.034 383 T CB 0.146 68.687 68.868 -0.545 0.000 0.968 383 T HN 0.025 nan 8.240 nan 0.000 0.526 384 E N 2.598 122.224 120.200 -0.957 0.000 2.290 384 E HA 0.243 4.596 4.350 0.005 0.000 0.277 384 E C -2.587 173.529 176.600 -0.806 0.000 1.035 384 E CA -2.437 53.058 56.400 -1.510 0.000 0.873 384 E CB 0.706 29.696 29.700 -1.185 0.000 1.029 384 E HN 0.199 nan 8.360 nan 0.000 0.419 385 P HA 0.010 nan 4.420 nan 0.000 0.272 385 P C -0.241 176.573 177.300 -0.810 0.000 1.230 385 P CA 0.094 62.716 63.100 -0.797 0.000 0.788 385 P CB 0.872 31.695 31.700 -1.462 0.000 0.949 386 A N 2.167 124.527 122.820 -0.767 0.000 1.972 386 A HA -0.158 4.165 4.320 0.005 0.000 0.219 386 A C 1.263 178.406 177.584 -0.735 0.000 1.169 386 A CA 1.523 53.222 52.037 -0.564 0.000 0.635 386 A CB -1.499 17.332 19.000 -0.282 0.000 0.810 386 A HN 0.667 nan 8.150 nan 0.000 0.446 387 F N -1.323 118.386 119.950 -0.402 0.000 2.757 387 F HA 0.313 4.843 4.527 0.005 0.000 0.292 387 F C 0.891 176.541 175.800 -0.250 0.000 1.204 387 F CA -0.900 56.901 58.000 -0.331 0.000 1.417 387 F CB -1.423 37.483 39.000 -0.156 0.000 1.001 387 F HN 0.288 nan 8.300 nan 0.000 0.508 388 H N 1.081 120.094 119.070 -0.095 0.000 1.452 388 H HA -0.341 4.217 4.556 0.005 0.000 0.090 388 H C 1.079 176.499 175.328 0.154 0.000 1.013 388 H CA 1.813 57.838 56.048 -0.039 0.000 1.901 388 H CB -1.374 28.397 29.762 0.014 0.000 2.257 388 H HN 0.559 nan 8.280 nan 0.000 0.961 389 N N 3.160 122.094 118.700 0.390 0.000 2.275 389 N HA 0.015 4.758 4.740 0.005 0.000 0.236 389 N C -0.713 174.959 175.510 0.271 0.000 1.154 389 N CA -0.089 53.179 53.050 0.364 0.000 0.866 389 N CB 0.478 39.150 38.487 0.309 0.000 1.093 389 N HN 0.276 nan 8.380 nan 0.000 0.515 390 D N 0.865 121.433 120.400 0.279 0.000 2.361 390 D HA 0.071 4.714 4.640 0.005 0.000 0.239 390 D C 0.126 176.486 176.300 0.101 0.000 1.200 390 D CA -0.025 54.067 54.000 0.152 0.000 0.915 390 D CB 2.166 43.028 40.800 0.105 0.000 1.170 390 D HN -0.149 nan 8.370 nan 0.000 0.444 391 V N 1.509 121.445 119.914 0.037 0.000 2.465 391 V HA 0.291 4.414 4.120 0.005 0.000 0.279 391 V C 0.764 176.818 176.094 -0.067 0.000 1.045 391 V CA -0.255 62.060 62.300 0.025 0.000 0.938 391 V CB 1.234 33.082 31.823 0.041 0.000 0.986 391 V HN 0.418 nan 8.190 nan 0.000 0.467 392 V N 2.701 122.565 119.914 -0.084 0.000 3.119 392 V HA 0.746 4.869 4.120 0.005 0.000 0.309 392 V C -0.064 175.988 176.094 -0.070 0.000 1.304 392 V CA -0.521 61.669 62.300 -0.182 0.000 1.057 392 V CB 2.258 33.785 31.823 -0.493 0.000 1.150 392 V HN 0.653 nan 8.190 nan 0.000 0.474 393 T N 0.365 114.817 114.554 -0.168 0.000 3.748 393 T HA 0.293 4.646 4.350 0.005 0.000 0.281 393 T C -0.757 173.850 174.700 -0.155 0.000 0.977 393 T CA 0.080 61.915 62.100 -0.442 0.000 1.056 393 T CB -0.688 67.772 68.868 -0.681 0.000 1.138 393 T HN 0.707 nan 8.240 nan 0.000 0.498 394 Y N 1.695 121.983 120.300 -0.020 0.000 2.336 394 Y HA 0.433 4.985 4.550 0.005 0.000 0.331 394 Y C 1.277 177.317 175.900 0.233 0.000 1.211 394 Y CA 0.906 59.058 58.100 0.087 0.000 1.346 394 Y CB 0.494 39.029 38.460 0.126 0.000 1.271 394 Y HN 0.489 nan 8.280 nan 0.000 0.538 395 G N 3.401 111.881 108.800 -0.533 0.000 2.258 395 G HA2 -0.242 3.721 3.960 0.005 0.000 0.274 395 G HA3 -0.242 3.721 3.960 0.005 0.000 0.274 395 G C 0.186 175.159 174.900 0.122 0.000 1.021 395 G CA 0.139 45.147 45.100 -0.154 0.000 0.798 395 G HN 1.246 nan 8.290 nan 0.000 0.507 396 A N -0.230 122.665 122.820 0.125 0.000 2.566 396 A HA 0.516 4.839 4.320 0.005 0.000 0.245 396 A C 0.692 178.385 177.584 0.182 0.000 1.056 396 A CA 1.369 53.563 52.037 0.262 0.000 0.757 396 A CB 0.112 19.186 19.000 0.122 0.000 0.979 396 A HN 1.586 nan 8.150 nan 0.000 0.508 397 Q N 0.925 120.860 119.800 0.225 0.000 2.511 397 Q HA 0.644 4.987 4.340 0.005 0.000 0.289 397 Q C -1.069 175.022 176.000 0.152 0.000 1.021 397 Q CA -0.891 55.006 55.803 0.156 0.000 0.785 397 Q CB 1.216 30.043 28.738 0.147 0.000 1.472 397 Q HN 0.397 nan 8.270 nan 0.000 0.411 398 T N 1.033 115.653 114.554 0.109 0.000 2.837 398 T HA 0.523 4.876 4.350 0.005 0.000 0.285 398 T C -1.227 173.520 174.700 0.077 0.000 0.984 398 T CA -0.506 61.647 62.100 0.088 0.000 1.049 398 T CB 1.278 70.183 68.868 0.062 0.000 0.947 398 T HN 0.403 nan 8.240 nan 0.000 0.472 399 V N 2.728 122.680 119.914 0.064 0.000 2.612 399 V HA 0.738 4.861 4.120 0.005 0.000 0.301 399 V C -0.761 175.336 176.094 0.005 0.000 1.059 399 V CA -0.799 61.533 62.300 0.054 0.000 0.886 399 V CB 1.438 33.322 31.823 0.100 0.000 1.007 399 V HN 1.073 nan 8.190 nan 0.000 0.426 400 A N 7.869 130.689 122.820 0.000 0.000 2.320 400 A HA 0.819 5.142 4.320 0.005 0.000 0.287 400 A C -0.477 177.106 177.584 -0.002 0.000 1.181 400 A CA -0.317 51.721 52.037 0.001 0.000 0.831 400 A CB 0.241 19.245 19.000 0.006 0.000 1.102 400 A HN 0.828 nan 8.150 nan 0.000 0.513 401 I N 2.219 122.734 120.570 -0.091 0.000 2.465 401 I HA 0.426 4.599 4.170 0.005 0.000 0.291 401 I C 0.803 176.726 176.117 -0.322 0.000 1.014 401 I CA -0.601 60.525 61.300 -0.291 0.000 1.093 401 I CB 2.217 39.814 38.000 -0.672 0.000 1.267 401 I HN 0.722 nan 8.210 nan 0.000 0.431 402 G N 7.005 115.498 108.800 -0.511 0.000 2.339 402 G HA2 0.616 4.579 3.960 0.005 0.000 0.287 402 G HA3 0.616 4.579 3.960 0.005 0.000 0.287 402 G C -0.716 173.807 174.900 -0.627 0.000 1.163 402 G CA -0.381 44.071 45.100 -1.079 0.000 0.872 402 G HN 0.432 nan 8.290 nan 0.000 0.464 403 L N 2.427 123.326 121.223 -0.540 0.000 2.341 403 L HA 0.668 5.011 4.340 0.005 0.000 0.278 403 L C 0.308 177.036 176.870 -0.237 0.000 1.005 403 L CA -0.688 53.929 54.840 -0.373 0.000 0.818 403 L CB 2.016 43.766 42.059 -0.515 0.000 1.259 403 L HN 0.702 nan 8.230 nan 0.000 0.418 404 S N 0.380 116.011 115.700 -0.114 0.000 2.651 404 S HA 0.542 5.015 4.470 0.005 0.000 0.279 404 S C -0.357 174.243 174.600 0.001 0.000 1.148 404 S CA -0.695 57.463 58.200 -0.070 0.000 0.837 404 S CB 2.059 65.199 63.200 -0.101 0.000 1.138 404 S HN 0.370 nan 8.310 nan 0.000 0.478 405 S N 0.337 116.034 115.700 -0.005 0.000 2.592 405 S HA 0.625 5.098 4.470 0.005 0.000 0.243 405 S C 1.082 175.679 174.600 -0.005 0.000 1.160 405 S CA -0.105 58.099 58.200 0.006 0.000 1.145 405 S CB -0.061 63.145 63.200 0.009 0.000 0.909 405 S HN 1.684 nan 8.310 nan 0.000 0.487 406 G N 1.315 110.107 108.800 -0.014 0.000 2.850 406 G HA2 -0.220 3.743 3.960 0.005 0.000 0.207 406 G HA3 -0.220 3.743 3.960 0.005 0.000 0.207 406 G C 0.714 175.601 174.900 -0.022 0.000 1.302 406 G CA -0.096 44.995 45.100 -0.014 0.000 0.832 406 G HN 0.769 nan 8.290 nan 0.000 0.543 407 G N 0.109 108.896 108.800 -0.020 0.000 2.679 407 G HA2 0.391 4.354 3.960 0.005 0.000 0.158 407 G HA3 0.391 4.354 3.960 0.005 0.000 0.158 407 G C 0.701 175.582 174.900 -0.032 0.000 1.702 407 G CA 1.446 46.534 45.100 -0.021 0.000 1.041 407 G HN 1.335 nan 8.290 nan 0.000 0.507 408 T N 1.511 116.046 114.554 -0.030 0.000 2.884 408 T HA 0.470 4.823 4.350 0.005 0.000 0.298 408 T C -2.332 172.324 174.700 -0.074 0.000 0.998 408 T CA -1.064 61.014 62.100 -0.036 0.000 1.124 408 T CB 0.807 69.664 68.868 -0.018 0.000 0.931 408 T HN 0.135 nan 8.240 nan 0.000 0.531 409 P HA 0.371 nan 4.420 nan 0.000 0.284 409 P C -1.118 176.014 177.300 -0.280 0.000 1.253 409 P CA -0.488 62.457 63.100 -0.258 0.000 0.800 409 P CB 0.625 32.096 31.700 -0.382 0.000 0.961 410 Q N 1.652 121.252 119.800 -0.334 0.000 2.331 410 Q HA 0.385 4.728 4.340 0.005 0.000 0.267 410 Q C -1.262 174.525 176.000 -0.356 0.000 1.006 410 Q CA -0.620 55.052 55.803 -0.218 0.000 0.818 410 Q CB 0.838 29.499 28.738 -0.128 0.000 1.276 410 Q HN 0.380 nan 8.270 nan 0.000 0.450 411 Y N 2.568 122.807 120.300 -0.103 0.000 2.313 411 Y HA 0.314 4.867 4.550 0.004 0.000 0.332 411 Y C 0.045 175.873 175.900 -0.121 0.000 1.071 411 Y CA -0.510 57.516 58.100 -0.124 0.000 1.169 411 Y CB 0.854 39.252 38.460 -0.103 0.000 1.192 411 Y HN 0.367 nan 8.280 nan 0.000 0.487 412 M N 1.988 121.564 119.600 -0.040 0.000 2.336 412 M HA 0.287 4.770 4.480 0.005 0.000 0.342 412 M C -0.328 175.948 176.300 -0.040 0.000 1.128 412 M CA -0.825 54.436 55.300 -0.065 0.000 1.016 412 M CB 1.586 34.100 32.600 -0.144 0.000 1.665 412 M HN 0.439 nan 8.290 nan 0.000 0.445 413 S N 3.567 119.256 115.700 -0.019 0.000 2.400 413 S HA 0.361 4.834 4.470 0.005 0.000 0.295 413 S C 0.081 174.675 174.600 -0.009 0.000 1.113 413 S CA -0.560 57.636 58.200 -0.007 0.000 1.064 413 S CB 0.354 63.559 63.200 0.007 0.000 0.990 413 S HN 0.391 nan 8.310 nan 0.000 0.502 414 K N 2.518 122.907 120.400 -0.018 0.000 2.221 414 K HA 0.335 4.658 4.320 0.005 0.000 0.243 414 K C -0.257 176.370 176.600 0.044 0.000 0.968 414 K CA -0.758 55.527 56.287 -0.004 0.000 0.846 414 K CB 1.508 33.975 32.500 -0.054 0.000 1.141 414 K HN 0.476 nan 8.250 nan 0.000 0.434 415 N N 1.988 120.733 118.700 0.076 0.000 2.438 415 N HA 0.368 5.111 4.740 0.005 0.000 0.282 415 N C -1.498 174.049 175.510 0.061 0.000 1.037 415 N CA -0.386 52.755 53.050 0.152 0.000 0.942 415 N CB 0.788 39.440 38.487 0.275 0.000 1.136 415 N HN 0.366 nan 8.380 nan 0.000 0.481 416 L N 4.080 125.369 121.223 0.109 0.000 2.409 416 L HA 0.756 5.099 4.340 0.005 0.000 0.262 416 L C -1.898 175.058 176.870 0.144 0.000 0.992 416 L CA -0.572 54.243 54.840 -0.042 0.000 0.817 416 L CB 1.204 43.304 42.059 0.068 0.000 1.350 416 L HN 0.798 nan 8.230 nan 0.000 0.411 417 W N 2.630 124.014 121.300 0.140 0.000 3.066 417 W HA 0.612 5.275 4.660 0.005 0.000 0.330 417 W C -2.179 174.435 176.519 0.158 0.000 1.253 417 W CA -1.198 56.231 57.345 0.140 0.000 1.187 417 W CB 0.298 29.814 29.460 0.094 0.000 1.434 417 W HN 0.245 nan 8.180 nan 0.000 0.572 418 V N 2.517 122.721 119.914 0.483 0.000 2.439 418 V HA 0.025 4.148 4.120 0.005 0.000 0.271 418 V C 0.837 177.201 176.094 0.451 0.000 1.040 418 V CA 0.874 63.394 62.300 0.366 0.000 1.002 418 V CB 0.734 32.785 31.823 0.380 0.000 1.000 418 V HN 0.841 nan 8.190 nan 0.000 0.477 419 E N 4.210 124.589 120.200 0.298 0.000 2.110 419 E HA 0.107 4.460 4.350 0.005 0.000 0.193 419 E C 0.708 177.430 176.600 0.204 0.000 0.950 419 E CA 0.331 56.923 56.400 0.320 0.000 0.840 419 E CB 0.454 30.287 29.700 0.223 0.000 0.809 419 E HN 0.746 nan 8.360 nan 0.000 0.465 420 Q N -0.892 119.010 119.800 0.170 0.000 2.545 420 Q HA 0.207 4.550 4.340 0.005 0.000 0.273 420 Q C -2.244 173.874 176.000 0.197 0.000 0.975 420 Q CA -0.716 55.200 55.803 0.189 0.000 0.876 420 Q CB 0.947 29.761 28.738 0.125 0.000 1.472 420 Q HN 0.251 nan 8.270 nan 0.000 0.389 421 W N 4.052 125.380 121.300 0.046 0.000 2.411 421 W HA 0.519 5.181 4.660 0.004 0.000 0.317 421 W C -1.342 175.191 176.519 0.024 0.000 1.030 421 W CA -0.244 57.104 57.345 0.006 0.000 1.239 421 W CB 1.429 30.858 29.460 -0.052 0.000 1.304 421 W HN 0.617 nan 8.180 nan 0.000 0.437 422 Q N 5.274 124.762 119.800 -0.520 0.000 2.274 422 Q HA 0.190 4.533 4.340 0.005 0.000 0.268 422 Q C -0.711 174.858 176.000 -0.718 0.000 1.015 422 Q CA -0.441 55.082 55.803 -0.466 0.000 0.775 422 Q CB 1.355 29.984 28.738 -0.182 0.000 1.256 422 Q HN 0.557 nan 8.270 nan 0.000 0.442 423 D N 3.411 123.397 120.400 -0.689 0.000 2.697 423 D HA -0.203 4.440 4.640 0.005 0.000 0.238 423 D C 0.635 176.596 176.300 -0.565 0.000 1.152 423 D CA 1.767 55.485 54.000 -0.470 0.000 0.666 423 D CB -1.215 39.440 40.800 -0.241 0.000 1.037 423 D HN 1.117 nan 8.370 nan 0.000 0.423 424 G N -1.885 106.303 108.800 -1.021 0.000 2.168 424 G HA2 -0.311 3.652 3.960 0.005 0.000 0.263 424 G HA3 -0.311 3.652 3.960 0.005 0.000 0.263 424 G C 0.346 175.014 174.900 -0.386 0.000 0.977 424 G CA 0.380 45.242 45.100 -0.396 0.000 0.659 424 G HN 0.679 nan 8.290 nan 0.000 0.533 425 V N 1.353 120.837 119.914 -0.715 0.000 2.350 425 V HA 0.596 4.719 4.120 0.005 0.000 0.285 425 V C 0.206 176.036 176.094 -0.440 0.000 1.014 425 V CA -0.875 61.158 62.300 -0.445 0.000 0.831 425 V CB 1.512 33.140 31.823 -0.326 0.000 1.000 425 V HN 0.418 nan 8.190 nan 0.000 0.433 426 L N 6.203 127.311 121.223 -0.192 0.000 2.313 426 L HA 0.501 4.844 4.340 0.005 0.000 0.282 426 L C 0.144 176.977 176.870 -0.061 0.000 1.092 426 L CA 0.280 55.142 54.840 0.037 0.000 0.831 426 L CB 0.613 42.866 42.059 0.324 0.000 1.159 426 L HN 0.680 nan 8.230 nan 0.000 0.442 427 R N 6.081 126.564 120.500 -0.028 0.000 2.343 427 R HA 0.577 4.920 4.340 0.005 0.000 0.320 427 R C -1.582 174.709 176.300 -0.014 0.000 0.956 427 R CA -0.633 55.437 56.100 -0.051 0.000 0.836 427 R CB 0.694 30.954 30.300 -0.067 0.000 1.151 427 R HN 0.762 nan 8.270 nan 0.000 0.450 428 L N 3.889 125.089 121.223 -0.038 0.000 2.309 428 L HA 0.551 4.893 4.340 0.005 0.000 0.282 428 L C 0.103 176.865 176.870 -0.180 0.000 1.036 428 L CA -1.186 53.616 54.840 -0.063 0.000 0.806 428 L CB 1.453 43.516 42.059 0.007 0.000 1.220 428 L HN 0.446 nan 8.230 nan 0.000 0.429 429 R N 1.962 122.200 120.500 -0.436 0.000 2.357 429 R HA 0.549 4.892 4.340 0.005 0.000 0.296 429 R C -1.270 174.657 176.300 -0.622 0.000 1.052 429 R CA -0.282 55.480 56.100 -0.563 0.000 0.988 429 R CB 1.214 31.040 30.300 -0.791 0.000 1.025 429 R HN 0.427 nan 8.270 nan 0.000 0.469 430 V N 5.874 125.620 119.914 -0.280 0.000 2.398 430 V HA 0.359 4.482 4.120 0.005 0.000 0.282 430 V C -0.677 175.393 176.094 -0.039 0.000 1.014 430 V CA -0.571 61.662 62.300 -0.111 0.000 0.838 430 V CB 0.842 32.774 31.823 0.183 0.000 1.018 430 V HN 0.966 nan 8.190 nan 0.000 0.432 431 E N 3.201 123.351 120.200 -0.083 0.000 2.456 431 E HA 0.880 5.233 4.350 0.005 0.000 0.276 431 E C 0.110 176.745 176.600 0.058 0.000 0.981 431 E CA -0.544 55.870 56.400 0.022 0.000 0.814 431 E CB 2.359 32.091 29.700 0.053 0.000 1.382 431 E HN 1.074 nan 8.360 nan 0.000 0.459 432 G N -1.261 107.581 108.800 0.070 0.000 2.760 432 G HA2 0.253 4.216 3.960 0.005 0.000 0.246 432 G HA3 0.253 4.216 3.960 0.005 0.000 0.246 432 G C 0.451 175.369 174.900 0.030 0.000 1.359 432 G CA 0.098 45.237 45.100 0.065 0.000 0.861 432 G HN 1.734 nan 8.290 nan 0.000 0.541 433 G N -2.085 106.730 108.800 0.024 0.000 1.742 433 G HA2 0.633 4.596 3.960 0.005 0.000 0.185 433 G HA3 0.633 4.596 3.960 0.005 0.000 0.185 433 G C 1.119 176.017 174.900 -0.003 0.000 1.174 433 G CA 1.318 46.417 45.100 -0.002 0.000 1.276 433 G HN 2.836 nan 8.290 nan 0.000 0.424 434 G N -1.328 107.460 108.800 -0.020 0.000 2.793 434 G HA2 0.770 4.733 3.960 0.005 0.000 0.248 434 G HA3 0.770 4.733 3.960 0.005 0.000 0.248 434 G C -0.605 174.278 174.900 -0.030 0.000 1.198 434 G CA 1.230 46.326 45.100 -0.007 0.000 0.865 434 G HN 1.612 nan 8.290 nan 0.000 0.534 435 S N -1.650 114.036 115.700 -0.023 0.000 2.929 435 S HA 0.819 5.292 4.470 0.005 0.000 0.311 435 S C -1.526 173.053 174.600 -0.034 0.000 1.213 435 S CA 0.096 58.264 58.200 -0.053 0.000 0.908 435 S CB 1.244 64.426 63.200 -0.030 0.000 1.287 435 S HN 1.484 nan 8.310 nan 0.000 0.594 436 I N -0.618 119.930 120.570 -0.036 0.000 3.033 436 I HA 0.448 4.621 4.170 0.005 0.000 0.306 436 I C -0.714 175.477 176.117 0.123 0.000 1.473 436 I CA -0.909 60.400 61.300 0.015 0.000 0.951 436 I CB 1.237 39.224 38.000 -0.021 0.000 1.338 436 I HN 0.712 nan 8.210 nan 0.000 0.518 437 T N 1.831 116.459 114.554 0.123 0.000 2.939 437 T HA 0.386 4.739 4.350 0.005 0.000 0.319 437 T C -0.122 174.732 174.700 0.256 0.000 1.082 437 T CA 0.485 62.682 62.100 0.162 0.000 1.133 437 T CB -0.167 68.743 68.868 0.071 0.000 1.019 437 T HN 1.158 nan 8.240 nan 0.000 0.548 438 H N -0.826 118.240 119.070 -0.006 0.000 2.951 438 H HA 0.363 4.922 4.556 0.005 0.000 0.292 438 H C -0.355 174.978 175.328 0.008 0.000 1.412 438 H CA -0.441 55.596 56.048 -0.019 0.000 1.206 438 H CB 0.389 30.120 29.762 -0.052 0.000 1.862 438 H HN 0.647 nan 8.280 nan 0.000 0.502 439 S N 0.328 115.976 115.700 -0.087 0.000 2.628 439 S HA 0.267 4.740 4.470 0.005 0.000 0.246 439 S C -0.035 174.573 174.600 0.015 0.000 1.062 439 S CA -0.294 57.854 58.200 -0.086 0.000 1.028 439 S CB 0.437 63.628 63.200 -0.016 0.000 0.985 439 S HN 0.557 nan 8.310 nan 0.000 0.551 440 N N 1.953 120.671 118.700 0.031 0.000 2.240 440 N HA 0.588 5.331 4.740 0.005 0.000 0.302 440 N C -1.558 173.943 175.510 -0.014 0.000 1.106 440 N CA -0.218 52.806 53.050 -0.043 0.000 0.778 440 N CB 2.263 40.699 38.487 -0.085 0.000 1.431 440 N HN 0.406 nan 8.380 nan 0.000 0.479 441 S N -0.589 115.035 115.700 -0.126 0.000 2.571 441 S HA 0.419 4.892 4.470 0.005 0.000 0.284 441 S C -0.819 173.674 174.600 -0.178 0.000 1.128 441 S CA -0.934 57.169 58.200 -0.161 0.000 0.970 441 S CB 2.276 65.433 63.200 -0.073 0.000 1.039 441 S HN 0.493 nan 8.310 nan 0.000 0.485 442 K N 2.730 122.966 120.400 -0.273 0.000 2.265 442 K HA 0.455 4.778 4.320 0.005 0.000 0.267 442 K C -1.599 174.851 176.600 -0.250 0.000 0.994 442 K CA -0.544 55.641 56.287 -0.170 0.000 0.860 442 K CB 0.647 33.071 32.500 -0.128 0.000 1.099 442 K HN 0.701 nan 8.250 nan 0.000 0.448 443 W N 5.436 126.466 121.300 -0.449 0.000 2.512 443 W HA 0.369 5.032 4.660 0.005 0.000 0.335 443 W C -2.006 174.350 176.519 -0.273 0.000 1.088 443 W CA -2.056 55.001 57.345 -0.479 0.000 1.236 443 W CB 0.684 29.473 29.460 -1.119 0.000 1.307 443 W HN 0.473 nan 8.180 nan 0.000 0.567 444 P HA 0.401 nan 4.420 nan 0.000 0.281 444 P C -0.919 176.497 177.300 0.194 0.000 1.281 444 P CA -0.485 62.686 63.100 0.119 0.000 0.811 444 P CB 0.969 32.723 31.700 0.090 0.000 1.154 445 A N 1.757 124.681 122.820 0.174 0.000 2.409 445 A HA 0.518 4.841 4.320 0.005 0.000 0.262 445 A C 0.251 177.964 177.584 0.214 0.000 1.113 445 A CA -0.046 52.117 52.037 0.211 0.000 0.790 445 A CB -0.648 18.451 19.000 0.165 0.000 1.046 445 A HN 0.483 nan 8.150 nan 0.000 0.496 446 M N 1.691 121.448 119.600 0.262 0.000 2.457 446 M HA 0.373 4.856 4.480 0.005 0.000 0.300 446 M C -0.678 175.776 176.300 0.256 0.000 1.141 446 M CA -0.187 55.264 55.300 0.251 0.000 0.901 446 M CB 2.703 35.479 32.600 0.293 0.000 1.687 446 M HN 0.531 nan 8.290 nan 0.000 0.449 447 T N 2.267 116.964 114.554 0.238 0.000 2.779 447 T HA 0.585 4.938 4.350 0.005 0.000 0.280 447 T C -0.602 174.274 174.700 0.294 0.000 0.987 447 T CA -0.535 61.723 62.100 0.264 0.000 0.966 447 T CB 1.230 70.236 68.868 0.231 0.000 0.933 447 T HN 0.392 nan 8.240 nan 0.000 0.442 448 V N 3.676 123.787 119.914 0.329 0.000 2.435 448 V HA 0.643 4.766 4.120 0.005 0.000 0.290 448 V C -0.025 176.312 176.094 0.405 0.000 1.030 448 V CA -0.537 61.988 62.300 0.374 0.000 0.881 448 V CB 1.743 33.791 31.823 0.374 0.000 0.983 448 V HN 0.990 nan 8.190 nan 0.000 0.445 449 S N 3.582 119.567 115.700 0.474 0.000 2.632 449 S HA 0.988 5.461 4.470 0.005 0.000 0.289 449 S C -1.236 173.721 174.600 0.594 0.000 1.115 449 S CA -0.766 57.656 58.200 0.369 0.000 0.889 449 S CB 2.176 65.655 63.200 0.465 0.000 1.116 449 S HN 0.921 nan 8.310 nan 0.000 0.486 450 Y N -3.207 117.163 120.300 0.118 0.000 2.755 450 Y HA 0.445 4.998 4.550 0.005 0.000 0.368 450 Y C -3.737 171.877 175.900 -0.477 0.000 1.177 450 Y CA -1.944 55.998 58.100 -0.264 0.000 1.290 450 Y CB -0.444 37.827 38.460 -0.315 0.000 1.415 450 Y HN 0.386 nan 8.280 nan 0.000 0.501 451 P HA 0.078 nan 4.420 nan 0.000 0.263 451 P C -0.713 176.302 177.300 -0.474 0.000 1.175 451 P CA 0.216 62.959 63.100 -0.594 0.000 0.761 451 P CB 0.512 31.938 31.700 -0.457 0.000 0.794 452 R N 2.531 122.779 120.500 -0.420 0.000 2.474 452 R HA 0.455 4.798 4.340 0.005 0.000 0.295 452 R C 0.027 176.230 176.300 -0.160 0.000 0.980 452 R CA -0.621 55.275 56.100 -0.340 0.000 0.934 452 R CB 0.847 30.945 30.300 -0.338 0.000 1.101 452 R HN 0.420 nan 8.270 nan 0.000 0.469 453 S N 3.061 118.630 115.700 -0.218 0.000 2.572 453 S HA 0.294 4.767 4.470 0.005 0.000 0.279 453 S C -0.516 174.117 174.600 0.055 0.000 1.341 453 S CA -0.378 57.730 58.200 -0.154 0.000 1.043 453 S CB 0.150 63.200 63.200 -0.251 0.000 0.887 453 S HN 0.410 nan 8.310 nan 0.000 0.516 454 F N 0.000 119.901 119.950 -0.082 0.000 2.286 454 F HA 0.000 4.530 4.527 0.005 0.000 0.279 454 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 454 F CB 0.000 39.004 39.000 0.007 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574