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 2oj6_1_A DATA FIRST_RESID 294 DATA SEQUENCE PNLRYPIADV SGGIGMSPNY RFRQSMWIGI VSYSGSGLNW RVQVNSDIFI DATA SEQUENCE VNDYIHICLP AFDGFSIADG GDLSLNFVTG LLPPLLTGDT EPAFHNDVVT DATA SEQUENCE YGAQTVAIGL SSGGTPQYMS KNLWVEQWQD GVLRLRVEGG GSITHSNSKW DATA SEQUENCE PAMTVSYPRS FT 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 0.000 177.299 177.300 -0.002 0.000 1.155 294 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 294 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 295 N N 0.882 119.580 118.700 -0.003 0.000 2.807 295 N HA 0.229 4.966 4.740 -0.004 0.000 0.259 295 N C -0.522 174.986 175.510 -0.003 0.000 1.149 295 N CA 0.132 53.181 53.050 -0.001 0.000 1.042 295 N CB -0.010 38.477 38.487 -0.001 0.000 1.367 295 N HN 0.275 nan 8.380 nan 0.000 0.516 296 L N 2.032 123.254 121.223 -0.001 0.000 2.305 296 L HA 0.368 4.705 4.340 -0.004 0.000 0.281 296 L C 0.557 177.430 176.870 0.004 0.000 1.085 296 L CA -0.576 54.260 54.840 -0.007 0.000 0.813 296 L CB 0.747 42.801 42.059 -0.009 0.000 1.157 296 L HN 0.036 nan 8.230 nan 0.000 0.436 297 R N 2.276 122.771 120.500 -0.009 0.000 2.265 297 R HA 0.245 4.583 4.340 -0.004 0.000 0.328 297 R C -0.815 175.487 176.300 0.004 0.000 0.969 297 R CA -0.710 55.398 56.100 0.014 0.000 0.832 297 R CB 0.587 30.888 30.300 0.002 0.000 1.139 297 R HN 0.303 nan 8.270 nan 0.000 0.457 298 Y N 5.382 125.644 120.300 -0.062 0.000 3.032 298 Y HA -0.095 4.453 4.550 -0.004 0.000 0.344 298 Y C -0.974 174.833 175.900 -0.155 0.000 1.273 298 Y CA -0.370 57.678 58.100 -0.087 0.000 1.588 298 Y CB 0.729 39.164 38.460 -0.040 0.000 1.209 298 Y HN 0.610 nan 8.280 nan 0.000 0.597 299 P HA 0.040 nan 4.420 nan 0.000 0.255 299 P C -0.316 176.591 177.300 -0.655 0.000 1.248 299 P CA 0.353 62.635 63.100 -1.363 0.000 0.807 299 P CB 0.156 30.805 31.700 -1.751 0.000 1.150 300 I N 1.360 121.694 120.570 -0.393 0.000 2.618 300 I HA 0.304 4.471 4.170 -0.004 0.000 0.284 300 I C 0.833 176.885 176.117 -0.110 0.000 1.146 300 I CA -0.544 60.629 61.300 -0.212 0.000 1.425 300 I CB -0.192 37.717 38.000 -0.151 0.000 1.383 300 I HN 0.005 nan 8.210 nan 0.000 0.562 301 A N 4.785 127.565 122.820 -0.066 0.000 2.609 301 A HA 0.432 4.749 4.320 -0.004 0.000 0.291 301 A C -0.925 176.658 177.584 -0.002 0.000 1.096 301 A CA -0.796 51.237 52.037 -0.006 0.000 0.684 301 A CB 1.090 20.110 19.000 0.034 0.000 1.282 301 A HN 0.625 nan 8.150 nan 0.000 0.412 302 D N 0.345 120.752 120.400 0.012 0.000 2.401 302 D HA 0.396 5.033 4.640 -0.004 0.000 0.254 302 D C -0.620 175.690 176.300 0.016 0.000 1.192 302 D CA 0.842 54.849 54.000 0.011 0.000 0.885 302 D CB 0.498 41.307 40.800 0.014 0.000 1.147 302 D HN 0.300 nan 8.370 nan 0.000 0.478 303 V N 3.374 123.295 119.914 0.011 0.000 2.483 303 V HA 0.240 4.358 4.120 -0.004 0.000 0.297 303 V C 0.402 176.503 176.094 0.012 0.000 1.027 303 V CA -0.901 61.408 62.300 0.016 0.000 0.855 303 V CB 1.550 33.382 31.823 0.015 0.000 0.995 303 V HN 0.805 nan 8.190 nan 0.000 0.424 304 S N 3.591 119.299 115.700 0.014 0.000 3.477 304 S HA -0.226 4.241 4.470 -0.004 0.000 0.357 304 S C 1.472 176.076 174.600 0.008 0.000 1.083 304 S CA 1.611 59.818 58.200 0.011 0.000 1.042 304 S CB -1.281 61.925 63.200 0.010 0.000 0.911 304 S HN 2.276 nan 8.310 nan 0.000 0.490 305 G N -1.195 107.609 108.800 0.008 0.000 2.199 305 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.254 305 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.254 305 G C 0.358 175.259 174.900 0.003 0.000 0.982 305 G CA 0.292 45.395 45.100 0.005 0.000 0.632 305 G HN 1.541 nan 8.290 nan 0.000 0.529 306 G N -0.921 107.880 108.800 0.002 0.000 2.735 306 G HA2 0.676 4.634 3.960 -0.004 0.000 0.301 306 G HA3 0.676 4.634 3.960 -0.004 0.000 0.301 306 G C -0.229 174.668 174.900 -0.005 0.000 1.279 306 G CA -1.045 44.054 45.100 -0.002 0.000 1.019 306 G HN 0.600 nan 8.290 nan 0.000 0.497 307 I N 1.420 121.984 120.570 -0.010 0.000 2.337 307 I HA 0.463 4.630 4.170 -0.004 0.000 0.291 307 I C 0.946 177.051 176.117 -0.021 0.000 1.046 307 I CA 0.114 61.403 61.300 -0.018 0.000 1.324 307 I CB 0.804 38.791 38.000 -0.022 0.000 1.409 307 I HN 0.551 nan 8.210 nan 0.000 0.494 308 G N 5.864 114.649 108.800 -0.024 0.000 3.086 308 G HA2 0.634 4.592 3.960 -0.004 0.000 0.282 308 G HA3 0.634 4.592 3.960 -0.004 0.000 0.282 308 G C -1.305 173.568 174.900 -0.045 0.000 1.343 308 G CA -0.791 44.295 45.100 -0.024 0.000 0.895 308 G HN 0.454 nan 8.290 nan 0.000 0.557 309 M N 1.325 120.906 119.600 -0.032 0.000 2.268 309 M HA 0.515 4.992 4.480 -0.004 0.000 0.344 309 M C 0.417 176.714 176.300 -0.006 0.000 1.106 309 M CA -0.527 54.740 55.300 -0.054 0.000 1.010 309 M CB 1.588 34.180 32.600 -0.012 0.000 1.649 309 M HN 0.545 nan 8.290 nan 0.000 0.443 310 S N 5.624 121.300 115.700 -0.042 0.000 2.575 310 S HA 0.106 4.573 4.470 -0.004 0.000 0.295 310 S C -1.874 172.807 174.600 0.135 0.000 1.267 310 S CA -0.874 57.361 58.200 0.057 0.000 1.074 310 S CB 0.455 63.705 63.200 0.084 0.000 0.829 310 S HN 0.604 nan 8.310 nan 0.000 0.497 311 P HA -0.080 nan 4.420 nan 0.000 0.218 311 P C 1.245 178.653 177.300 0.179 0.000 1.148 311 P CA 0.927 64.112 63.100 0.142 0.000 0.822 311 P CB 0.022 31.792 31.700 0.116 0.000 0.784 312 N N -1.228 117.592 118.700 0.201 0.000 2.166 312 N HA -0.229 4.509 4.740 -0.004 0.000 0.186 312 N C 1.720 177.380 175.510 0.250 0.000 1.019 312 N CA 1.100 54.279 53.050 0.214 0.000 0.856 312 N CB -0.824 37.811 38.487 0.246 0.000 0.993 312 N HN 0.081 nan 8.380 nan 0.000 0.426 313 Y N 0.807 121.190 120.300 0.139 0.000 2.263 313 Y HA 0.056 4.604 4.550 -0.004 0.000 0.292 313 Y C 1.996 177.930 175.900 0.057 0.000 1.130 313 Y CA 1.278 59.410 58.100 0.053 0.000 1.179 313 Y CB -0.055 38.277 38.460 -0.212 0.000 0.998 313 Y HN 0.016 nan 8.280 nan 0.000 0.532 314 R N -1.111 119.435 120.500 0.077 0.000 2.092 314 R HA -0.022 4.315 4.340 -0.004 0.000 0.231 314 R C -0.517 175.865 176.300 0.137 0.000 1.119 314 R CA 1.230 57.353 56.100 0.039 0.000 0.970 314 R CB -0.140 30.237 30.300 0.127 0.000 0.864 314 R HN 0.285 nan 8.270 nan 0.000 0.440 315 F N 0.086 120.036 119.950 0.000 0.000 2.639 315 F HA 0.373 4.897 4.527 -0.004 0.000 0.320 315 F C -1.435 174.402 175.800 0.060 0.000 1.128 315 F CA -1.059 56.961 58.000 0.033 0.000 1.037 315 F CB 1.483 40.509 39.000 0.043 0.000 1.288 315 F HN -0.293 nan 8.300 nan 0.000 0.463 316 R N 5.102 125.253 120.500 -0.580 0.000 2.564 316 R HA 0.442 4.780 4.340 -0.004 0.000 0.284 316 R C -1.952 173.911 176.300 -0.729 0.000 1.031 316 R CA -0.597 55.214 56.100 -0.481 0.000 0.904 316 R CB 2.125 32.306 30.300 -0.198 0.000 1.199 316 R HN 0.841 nan 8.270 nan 0.000 0.443 317 Q N 2.700 122.160 119.800 -0.567 0.000 2.312 317 Q HA 0.535 4.873 4.340 -0.004 0.000 0.263 317 Q C -1.443 174.382 176.000 -0.292 0.000 0.995 317 Q CA -0.386 55.136 55.803 -0.468 0.000 0.853 317 Q CB 2.148 30.769 28.738 -0.195 0.000 1.300 317 Q HN 0.640 nan 8.270 nan 0.000 0.448 318 S N 2.757 118.257 115.700 -0.333 0.000 2.929 318 S HA 0.755 5.223 4.470 -0.004 0.000 0.311 318 S C -1.552 172.944 174.600 -0.173 0.000 1.213 318 S CA -0.654 57.432 58.200 -0.190 0.000 0.908 318 S CB 1.287 64.406 63.200 -0.135 0.000 1.287 318 S HN 0.704 nan 8.310 nan 0.000 0.594 319 M N 0.981 120.547 119.600 -0.056 0.000 2.569 319 M HA 0.414 4.891 4.480 -0.004 0.000 0.279 319 M C -2.235 174.166 176.300 0.169 0.000 1.253 319 M CA -0.325 54.988 55.300 0.021 0.000 0.867 319 M CB 2.507 35.111 32.600 0.006 0.000 1.727 319 M HN 0.724 nan 8.290 nan 0.000 0.467 320 W N 3.924 125.241 121.300 0.027 0.000 2.554 320 W HA 0.696 5.353 4.660 -0.005 0.000 0.324 320 W C -2.160 174.393 176.519 0.058 0.000 1.018 320 W CA -0.624 56.778 57.345 0.094 0.000 1.243 320 W CB 0.766 30.373 29.460 0.245 0.000 1.345 320 W HN 0.466 nan 8.180 nan 0.000 0.441 321 I N 7.888 128.252 120.570 -0.344 0.000 2.330 321 I HA 0.692 4.859 4.170 -0.004 0.000 0.286 321 I C 0.685 176.335 176.117 -0.779 0.000 1.025 321 I CA -0.254 60.759 61.300 -0.478 0.000 1.197 321 I CB 0.435 38.304 38.000 -0.220 0.000 1.358 321 I HN 0.595 nan 8.210 nan 0.000 0.467 322 G N 6.491 114.568 108.800 -1.205 0.000 2.706 322 G HA2 0.591 4.549 3.960 -0.004 0.000 0.307 322 G HA3 0.591 4.549 3.960 -0.004 0.000 0.307 322 G C -1.524 172.862 174.900 -0.857 0.000 1.307 322 G CA -0.468 43.904 45.100 -1.214 0.000 0.790 322 G HN 0.138 nan 8.290 nan 0.000 0.503 323 I N 1.297 121.615 120.570 -0.419 0.000 2.362 323 I HA 0.430 4.598 4.170 -0.004 0.000 0.289 323 I C -0.106 175.989 176.117 -0.037 0.000 0.994 323 I CA -1.095 60.090 61.300 -0.191 0.000 1.158 323 I CB 0.964 38.910 38.000 -0.090 0.000 1.315 323 I HN 0.092 nan 8.210 nan 0.000 0.451 324 V N 5.882 125.716 119.914 -0.133 0.000 2.394 324 V HA 0.437 4.555 4.120 -0.004 0.000 0.282 324 V C 0.321 176.293 176.094 -0.203 0.000 1.031 324 V CA -0.323 61.885 62.300 -0.153 0.000 0.881 324 V CB 1.609 33.225 31.823 -0.344 0.000 0.982 324 V HN 0.801 nan 8.190 nan 0.000 0.451 325 S N 4.142 119.715 115.700 -0.211 0.000 2.473 325 S HA 0.585 5.052 4.470 -0.004 0.000 0.307 325 S C -1.014 173.354 174.600 -0.388 0.000 1.094 325 S CA -0.460 57.587 58.200 -0.255 0.000 1.070 325 S CB 1.238 64.326 63.200 -0.186 0.000 1.019 325 S HN 0.643 nan 8.310 nan 0.000 0.480 326 Y N 2.111 121.941 120.300 -0.783 0.000 2.334 326 Y HA 0.623 5.170 4.550 -0.004 0.000 0.328 326 Y C -0.006 175.544 175.900 -0.582 0.000 1.130 326 Y CA -0.163 57.421 58.100 -0.860 0.000 1.163 326 Y CB 1.266 38.711 38.460 -1.692 0.000 1.207 326 Y HN 0.592 nan 8.280 nan 0.000 0.471 327 S N 3.549 118.570 115.700 -1.133 0.000 2.619 327 S HA 0.792 5.259 4.470 -0.004 0.000 0.280 327 S C -1.014 173.134 174.600 -0.752 0.000 1.150 327 S CA -0.040 57.758 58.200 -0.669 0.000 0.978 327 S CB 0.786 63.759 63.200 -0.380 0.000 1.041 327 S HN 1.239 nan 8.310 nan 0.000 0.485 328 G N 1.578 110.193 108.800 -0.308 0.000 2.715 328 G HA2 0.477 4.435 3.960 -0.004 0.000 0.297 328 G HA3 0.477 4.435 3.960 -0.004 0.000 0.297 328 G C -0.271 174.674 174.900 0.075 0.000 1.386 328 G CA -0.233 44.813 45.100 -0.090 0.000 1.157 328 G HN 1.230 nan 8.290 nan 0.000 0.585 329 S N -0.142 115.580 115.700 0.037 0.000 3.559 329 S HA -0.061 4.406 4.470 -0.004 0.000 0.369 329 S C 1.959 176.596 174.600 0.061 0.000 0.987 329 S CA 2.118 60.351 58.200 0.055 0.000 1.187 329 S CB -1.196 62.053 63.200 0.082 0.000 0.914 329 S HN 2.838 nan 8.310 nan 0.000 0.480 330 G N -0.950 107.873 108.800 0.039 0.000 2.184 330 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.264 330 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.264 330 G C 0.000 174.946 174.900 0.077 0.000 0.975 330 G CA 0.416 45.541 45.100 0.042 0.000 0.642 330 G HN 0.716 nan 8.290 nan 0.000 0.536 331 L N 1.005 122.306 121.223 0.130 0.000 2.292 331 L HA 0.534 4.872 4.340 -0.004 0.000 0.284 331 L C -0.119 176.860 176.870 0.180 0.000 1.065 331 L CA -0.713 54.260 54.840 0.221 0.000 0.806 331 L CB 1.088 43.365 42.059 0.364 0.000 1.175 331 L HN 0.083 nan 8.230 nan 0.000 0.431 332 N N 4.590 123.403 118.700 0.188 0.000 2.397 332 N HA 0.499 5.236 4.740 -0.004 0.000 0.291 332 N C -1.650 173.996 175.510 0.227 0.000 1.065 332 N CA -0.486 52.605 53.050 0.068 0.000 0.884 332 N CB 2.632 41.135 38.487 0.027 0.000 1.551 332 N HN 0.605 nan 8.380 nan 0.000 0.487 333 W N 0.858 122.286 121.300 0.214 0.000 3.066 333 W HA 0.545 5.202 4.660 -0.005 0.000 0.330 333 W C -1.275 175.326 176.519 0.137 0.000 1.253 333 W CA -0.761 56.708 57.345 0.207 0.000 1.187 333 W CB 1.240 30.926 29.460 0.376 0.000 1.434 333 W HN 0.212 nan 8.180 nan 0.000 0.572 334 R N 1.209 121.993 120.500 0.473 0.000 2.837 334 R HA 0.741 5.079 4.340 -0.004 0.000 0.271 334 R C -0.667 175.789 176.300 0.260 0.000 0.993 334 R CA -0.993 55.255 56.100 0.247 0.000 0.931 334 R CB 2.671 33.019 30.300 0.079 0.000 1.206 334 R HN 0.444 nan 8.270 nan 0.000 0.474 335 V N -1.844 118.108 119.914 0.065 0.000 3.007 335 V HA 0.460 4.577 4.120 -0.004 0.000 0.311 335 V C -0.731 175.263 176.094 -0.168 0.000 1.120 335 V CA -1.082 61.186 62.300 -0.054 0.000 0.980 335 V CB 1.935 33.671 31.823 -0.144 0.000 1.033 335 V HN 0.808 nan 8.190 nan 0.000 0.429 336 Q N 1.725 121.434 119.800 -0.153 0.000 2.243 336 Q HA 0.714 5.052 4.340 -0.004 0.000 0.252 336 Q C -0.761 175.098 176.000 -0.236 0.000 0.909 336 Q CA -0.533 55.142 55.803 -0.213 0.000 0.922 336 Q CB 1.858 30.502 28.738 -0.158 0.000 1.215 336 Q HN 1.293 nan 8.270 nan 0.000 0.427 337 V N 0.955 120.674 119.914 -0.325 0.000 2.962 337 V HA 0.621 4.738 4.120 -0.004 0.000 0.313 337 V C -1.222 174.721 176.094 -0.252 0.000 1.099 337 V CA -1.144 61.016 62.300 -0.232 0.000 0.971 337 V CB 2.189 33.902 31.823 -0.183 0.000 1.028 337 V HN 0.756 nan 8.190 nan 0.000 0.430 338 N N 2.532 121.163 118.700 -0.114 0.000 2.444 338 N HA 0.693 5.431 4.740 -0.004 0.000 0.262 338 N C -0.545 174.976 175.510 0.019 0.000 0.974 338 N CA -0.113 52.889 53.050 -0.080 0.000 0.933 338 N CB 1.628 40.090 38.487 -0.042 0.000 1.137 338 N HN 1.090 nan 8.380 nan 0.000 0.498 339 S N 0.874 116.620 115.700 0.076 0.000 2.521 339 S HA 0.485 4.953 4.470 -0.004 0.000 0.295 339 S C -0.839 173.844 174.600 0.138 0.000 1.098 339 S CA -1.031 57.277 58.200 0.179 0.000 0.999 339 S CB 1.640 65.043 63.200 0.339 0.000 1.034 339 S HN 0.213 nan 8.310 nan 0.000 0.483 340 D N 1.864 122.315 120.400 0.085 0.000 2.382 340 D HA 0.398 5.035 4.640 -0.004 0.000 0.245 340 D C -0.169 176.035 176.300 -0.160 0.000 1.120 340 D CA 0.197 54.130 54.000 -0.112 0.000 0.890 340 D CB 0.756 41.463 40.800 -0.155 0.000 1.201 340 D HN 0.570 nan 8.370 nan 0.000 0.433 341 I N 1.719 122.064 120.570 -0.375 0.000 2.509 341 I HA 0.331 4.499 4.170 -0.004 0.000 0.293 341 I C -0.778 174.979 176.117 -0.601 0.000 1.020 341 I CA -0.780 60.354 61.300 -0.276 0.000 1.088 341 I CB 1.162 39.078 38.000 -0.140 0.000 1.267 341 I HN 0.090 nan 8.210 nan 0.000 0.430 342 F N 6.214 126.158 119.950 -0.010 0.000 2.507 342 F HA 0.565 5.090 4.527 -0.004 0.000 0.325 342 F C -0.091 175.680 175.800 -0.049 0.000 1.116 342 F CA -0.603 57.337 58.000 -0.099 0.000 0.930 342 F CB 1.588 40.577 39.000 -0.019 0.000 1.146 342 F HN 0.098 nan 8.300 nan 0.000 0.447 343 I N 4.210 124.761 120.570 -0.033 0.000 2.362 343 I HA 0.526 4.694 4.170 -0.004 0.000 0.289 343 I C -1.113 174.990 176.117 -0.025 0.000 0.994 343 I CA -0.890 60.389 61.300 -0.035 0.000 1.158 343 I CB 1.694 39.622 38.000 -0.119 0.000 1.315 343 I HN 0.237 nan 8.210 nan 0.000 0.451 344 V N 6.092 126.047 119.914 0.069 0.000 2.488 344 V HA 0.352 4.469 4.120 -0.004 0.000 0.293 344 V C 0.147 176.207 176.094 -0.057 0.000 1.027 344 V CA -0.655 61.681 62.300 0.061 0.000 0.862 344 V CB 1.042 32.988 31.823 0.204 0.000 1.008 344 V HN 1.053 nan 8.190 nan 0.000 0.428 345 N N 2.804 121.240 118.700 -0.440 0.000 1.170 345 N HA -0.257 4.480 4.740 -0.004 0.000 0.121 345 N C 0.051 175.270 175.510 -0.484 0.000 0.786 345 N CA 1.433 53.965 53.050 -0.864 0.000 0.876 345 N CB -0.437 37.885 38.487 -0.275 0.000 1.094 345 N HN 0.773 nan 8.380 nan 0.000 0.586 346 D N 0.269 120.518 120.400 -0.251 0.000 2.434 346 D HA 0.138 4.776 4.640 -0.004 0.000 0.232 346 D C -0.789 175.232 176.300 -0.465 0.000 1.166 346 D CA 0.677 54.514 54.000 -0.272 0.000 0.830 346 D CB -0.152 40.511 40.800 -0.229 0.000 0.960 346 D HN 0.208 nan 8.370 nan 0.000 0.497 347 Y N 0.116 120.320 120.300 -0.161 0.000 2.485 347 Y HA 0.446 4.994 4.550 -0.003 0.000 0.345 347 Y C 0.118 175.803 175.900 -0.357 0.000 0.998 347 Y CA -0.954 56.987 58.100 -0.265 0.000 1.059 347 Y CB 2.220 40.542 38.460 -0.229 0.000 1.234 347 Y HN -0.178 nan 8.280 nan 0.000 0.461 348 I N 3.294 123.619 120.570 -0.409 0.000 2.493 348 I HA 0.414 4.581 4.170 -0.004 0.000 0.298 348 I C -1.094 174.695 176.117 -0.546 0.000 0.998 348 I CA -0.628 60.407 61.300 -0.440 0.000 1.137 348 I CB 0.918 38.578 38.000 -0.568 0.000 1.310 348 I HN 0.637 nan 8.210 nan 0.000 0.445 349 H N 7.854 126.899 119.070 -0.042 0.000 2.589 349 H HA 0.424 4.978 4.556 -0.004 0.000 0.335 349 H C -1.040 174.368 175.328 0.133 0.000 1.019 349 H CA -0.499 55.598 56.048 0.082 0.000 1.213 349 H CB 1.945 31.814 29.762 0.178 0.000 1.472 349 H HN 0.438 nan 8.280 nan 0.000 0.508 350 I N 3.087 123.805 120.570 0.247 0.000 2.328 350 I HA 0.113 4.280 4.170 -0.004 0.000 0.287 350 I C 0.013 176.323 176.117 0.322 0.000 1.012 350 I CA -0.296 61.166 61.300 0.270 0.000 1.195 350 I CB 0.771 38.951 38.000 0.300 0.000 1.350 350 I HN 0.485 nan 8.210 nan 0.000 0.464 351 C N 7.591 127.089 119.300 0.331 0.000 2.116 351 C HA 0.389 4.846 4.460 -0.004 0.000 0.367 351 C C 0.604 175.771 174.990 0.295 0.000 1.039 351 C CA -0.838 58.375 59.018 0.325 0.000 1.465 351 C CB -1.515 26.459 27.740 0.390 0.000 1.783 351 C HN 0.564 nan 8.230 nan 0.000 0.470 352 L N 6.052 127.457 121.223 0.304 0.000 2.416 352 L HA 0.307 4.645 4.340 -0.004 0.000 0.272 352 L C -1.578 175.463 176.870 0.286 0.000 1.161 352 L CA -0.972 54.056 54.840 0.312 0.000 0.845 352 L CB 0.527 42.798 42.059 0.354 0.000 1.119 352 L HN 0.324 nan 8.230 nan 0.000 0.464 353 P HA 0.209 nan 4.420 nan 0.000 0.278 353 P C -0.861 176.618 177.300 0.300 0.000 1.266 353 P CA -0.626 62.614 63.100 0.233 0.000 0.807 353 P CB 0.999 32.807 31.700 0.180 0.000 1.094 354 A N 1.344 124.288 122.820 0.207 0.000 2.520 354 A HA 0.462 4.780 4.320 -0.004 0.000 0.235 354 A C -0.022 177.702 177.584 0.234 0.000 1.065 354 A CA 0.364 52.494 52.037 0.154 0.000 0.764 354 A CB -0.992 18.060 19.000 0.085 0.000 1.002 354 A HN 0.572 nan 8.150 nan 0.000 0.502 355 F N -0.948 119.075 119.950 0.121 0.000 2.686 355 F HA 0.695 5.220 4.527 -0.003 0.000 0.311 355 F C -1.256 174.584 175.800 0.066 0.000 1.128 355 F CA -1.421 56.608 58.000 0.048 0.000 0.946 355 F CB 1.288 40.281 39.000 -0.012 0.000 1.336 355 F HN 0.359 nan 8.300 nan 0.000 0.457 356 D N 0.576 121.071 120.400 0.157 0.000 2.256 356 D HA 0.602 5.240 4.640 -0.004 0.000 0.246 356 D C -0.136 176.053 176.300 -0.185 0.000 1.042 356 D CA -0.137 53.845 54.000 -0.030 0.000 0.841 356 D CB 2.014 42.743 40.800 -0.119 0.000 1.223 356 D HN 0.995 nan 8.370 nan 0.000 0.470 357 G N 0.250 108.808 108.800 -0.404 0.000 3.251 357 G HA2 0.608 4.566 3.960 -0.004 0.000 0.248 357 G HA3 0.608 4.566 3.960 -0.004 0.000 0.248 357 G C -0.806 173.204 174.900 -1.482 0.000 1.320 357 G CA -0.424 43.903 45.100 -1.288 0.000 0.982 357 G HN 0.277 nan 8.290 nan 0.000 0.575 358 F N -0.199 118.780 119.950 -1.618 0.000 2.750 358 F HA 0.565 5.090 4.527 -0.004 0.000 0.295 358 F C 1.287 176.908 175.800 -0.298 0.000 1.251 358 F CA -0.590 56.935 58.000 -0.793 0.000 1.043 358 F CB -0.100 38.501 39.000 -0.665 0.000 1.928 358 F HN 0.209 nan 8.300 nan 0.000 0.526 359 S N 1.486 117.288 115.700 0.171 0.000 2.562 359 S HA 0.416 4.884 4.470 -0.004 0.000 0.281 359 S C -0.284 174.570 174.600 0.423 0.000 1.333 359 S CA -0.405 57.877 58.200 0.136 0.000 1.052 359 S CB -0.215 62.914 63.200 -0.118 0.000 0.884 359 S HN 0.406 nan 8.310 nan 0.000 0.506 360 I N -0.565 120.283 120.570 0.463 0.000 2.910 360 I HA 0.940 5.108 4.170 -0.004 0.000 0.310 360 I C -0.078 176.242 176.117 0.337 0.000 1.043 360 I CA -1.400 60.017 61.300 0.195 0.000 1.053 360 I CB 1.692 39.676 38.000 -0.028 0.000 1.242 360 I HN 0.577 nan 8.210 nan 0.000 0.452 361 A N 2.342 125.403 122.820 0.402 0.000 2.248 361 A HA 0.314 4.631 4.320 -0.004 0.000 0.316 361 A C 0.529 178.247 177.584 0.223 0.000 1.101 361 A CA -0.070 52.140 52.037 0.288 0.000 0.875 361 A CB 0.802 19.956 19.000 0.257 0.000 1.207 361 A HN 0.932 nan 8.150 nan 0.000 0.504 362 D N -0.539 119.952 120.400 0.151 0.000 2.104 362 D HA 0.058 4.695 4.640 -0.004 0.000 0.194 362 D C 0.839 177.201 176.300 0.103 0.000 0.994 362 D CA 2.092 56.155 54.000 0.106 0.000 0.830 362 D CB -0.025 40.823 40.800 0.081 0.000 0.959 362 D HN 0.693 nan 8.370 nan 0.000 0.452 363 G N -1.945 106.919 108.800 0.106 0.000 2.542 363 G HA2 0.635 4.593 3.960 -0.004 0.000 0.311 363 G HA3 0.635 4.593 3.960 -0.004 0.000 0.311 363 G C -0.441 174.506 174.900 0.077 0.000 1.298 363 G CA -0.190 44.956 45.100 0.077 0.000 0.973 363 G HN 0.377 nan 8.290 nan 0.000 0.487 364 G N 0.124 108.941 108.800 0.027 0.000 2.548 364 G HA2 0.573 4.531 3.960 -0.004 0.000 0.301 364 G HA3 0.573 4.531 3.960 -0.004 0.000 0.301 364 G C -2.075 172.685 174.900 -0.232 0.000 1.349 364 G CA -0.694 44.323 45.100 -0.137 0.000 0.792 364 G HN 0.481 nan 8.290 nan 0.000 0.481 365 D N -0.241 119.889 120.400 -0.449 0.000 2.350 365 D HA 0.551 5.188 4.640 -0.004 0.000 0.245 365 D C -1.006 175.071 176.300 -0.371 0.000 1.036 365 D CA -0.294 53.510 54.000 -0.327 0.000 0.848 365 D CB 2.775 43.405 40.800 -0.283 0.000 1.307 365 D HN 0.284 nan 8.370 nan 0.000 0.469 366 L N 1.222 122.342 121.223 -0.173 0.000 2.325 366 L HA 0.412 4.750 4.340 -0.004 0.000 0.281 366 L C -0.888 175.885 176.870 -0.160 0.000 1.004 366 L CA -0.113 54.637 54.840 -0.150 0.000 0.823 366 L CB 1.488 43.542 42.059 -0.008 0.000 1.236 366 L HN 0.178 nan 8.230 nan 0.000 0.415 367 S N 5.724 121.301 115.700 -0.206 0.000 2.473 367 S HA 0.660 5.127 4.470 -0.004 0.000 0.307 367 S C -0.700 173.768 174.600 -0.220 0.000 1.094 367 S CA -0.584 57.494 58.200 -0.203 0.000 1.070 367 S CB 1.272 64.349 63.200 -0.206 0.000 1.019 367 S HN 0.473 nan 8.310 nan 0.000 0.480 368 L N 3.319 124.347 121.223 -0.326 0.000 2.265 368 L HA 0.458 4.795 4.340 -0.004 0.000 0.289 368 L C 0.057 176.511 176.870 -0.693 0.000 1.033 368 L CA -0.799 53.702 54.840 -0.565 0.000 0.814 368 L CB 0.709 42.124 42.059 -1.075 0.000 1.203 368 L HN 0.515 nan 8.230 nan 0.000 0.423 369 N N 2.834 121.367 118.700 -0.277 0.000 2.555 369 N HA 0.126 4.863 4.740 -0.004 0.000 0.244 369 N C 0.196 175.676 175.510 -0.050 0.000 1.114 369 N CA -0.153 52.814 53.050 -0.138 0.000 0.963 369 N CB 0.299 38.801 38.487 0.026 0.000 1.276 369 N HN 0.326 nan 8.380 nan 0.000 0.510 370 F N 1.897 121.788 119.950 -0.098 0.000 2.797 370 F HA 0.081 4.606 4.527 -0.005 0.000 0.302 370 F C 1.965 177.799 175.800 0.057 0.000 1.130 370 F CA -0.072 57.867 58.000 -0.103 0.000 1.387 370 F CB -0.068 38.827 39.000 -0.175 0.000 1.107 370 F HN 0.305 nan 8.300 nan 0.000 0.577 371 V N -1.077 118.947 119.914 0.183 0.000 2.490 371 V HA -0.195 3.923 4.120 -0.004 0.000 0.250 371 V C 1.277 177.463 176.094 0.154 0.000 1.061 371 V CA 1.909 64.284 62.300 0.125 0.000 1.064 371 V CB -0.594 31.255 31.823 0.043 0.000 0.670 371 V HN 0.367 nan 8.190 nan 0.000 0.461 372 T N -2.326 112.355 114.554 0.213 0.000 2.901 372 T HA 0.569 4.916 4.350 -0.004 0.000 0.293 372 T C 0.562 175.453 174.700 0.318 0.000 1.084 372 T CA 0.520 62.737 62.100 0.195 0.000 1.008 372 T CB 1.724 70.656 68.868 0.107 0.000 1.170 372 T HN 0.635 nan 8.240 nan 0.000 0.509 373 G N 1.387 110.314 108.800 0.211 0.000 2.213 373 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.226 373 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.226 373 G C 0.027 175.097 174.900 0.283 0.000 0.992 373 G CA 0.045 45.233 45.100 0.148 0.000 0.632 373 G HN 0.817 nan 8.290 nan 0.000 0.511 374 L N 1.170 122.630 121.223 0.395 0.000 2.410 374 L HA 0.445 4.783 4.340 -0.004 0.000 0.273 374 L C 0.892 177.843 176.870 0.135 0.000 1.152 374 L CA -0.847 54.165 54.840 0.287 0.000 0.855 374 L CB 0.804 42.981 42.059 0.196 0.000 1.129 374 L HN 0.139 nan 8.230 nan 0.000 0.463 375 L N 6.912 128.189 121.223 0.090 0.000 2.433 375 L HA 0.202 4.539 4.340 -0.004 0.000 0.275 375 L C -1.922 174.961 176.870 0.021 0.000 1.128 375 L CA -0.977 53.886 54.840 0.039 0.000 0.875 375 L CB 0.139 42.208 42.059 0.015 0.000 1.171 375 L HN 0.330 nan 8.230 nan 0.000 0.463 376 P HA -0.031 nan 4.420 nan 0.000 0.264 376 P C -2.052 175.245 177.300 -0.006 0.000 1.173 376 P CA -0.440 62.664 63.100 0.006 0.000 0.761 376 P CB -0.005 31.700 31.700 0.008 0.000 0.794 377 P HA 0.132 nan 4.420 nan 0.000 0.268 377 P C -0.062 177.224 177.300 -0.024 0.000 1.329 377 P CA 0.199 63.289 63.100 -0.017 0.000 0.899 377 P CB 0.436 32.122 31.700 -0.023 0.000 1.378 378 L N 0.615 121.822 121.223 -0.028 0.000 2.485 378 L HA 0.151 4.489 4.340 -0.004 0.000 0.275 378 L C 0.625 177.487 176.870 -0.014 0.000 1.207 378 L CA 0.115 54.931 54.840 -0.040 0.000 0.855 378 L CB 0.200 42.225 42.059 -0.056 0.000 1.114 378 L HN -0.075 nan 8.230 nan 0.000 0.485 379 L N 1.663 122.873 121.223 -0.022 0.000 2.323 379 L HA 0.359 4.697 4.340 -0.004 0.000 0.265 379 L C 1.354 178.234 176.870 0.017 0.000 1.012 379 L CA -0.632 54.214 54.840 0.010 0.000 0.820 379 L CB 1.800 43.864 42.059 0.007 0.000 1.334 379 L HN 0.557 nan 8.230 nan 0.000 0.427 380 T N 0.650 115.249 114.554 0.075 0.000 2.685 380 T HA -0.208 4.140 4.350 -0.004 0.000 0.268 380 T C 1.660 176.462 174.700 0.170 0.000 1.034 380 T CA 2.034 64.220 62.100 0.143 0.000 1.149 380 T CB -0.345 68.632 68.868 0.181 0.000 0.860 380 T HN 0.941 nan 8.240 nan 0.000 0.449 381 G N 1.197 110.066 108.800 0.115 0.000 2.470 381 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.220 381 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.220 381 G C 1.198 176.034 174.900 -0.106 0.000 1.121 381 G CA 0.652 45.783 45.100 0.051 0.000 0.766 381 G HN 0.427 nan 8.290 nan 0.000 0.553 382 D N 0.219 120.556 120.400 -0.106 0.000 2.348 382 D HA -0.072 4.566 4.640 -0.004 0.000 0.216 382 D C 2.543 178.681 176.300 -0.270 0.000 0.970 382 D CA 1.476 55.372 54.000 -0.173 0.000 0.889 382 D CB 0.027 40.739 40.800 -0.147 0.000 0.912 382 D HN 0.517 nan 8.370 nan 0.000 0.524 383 T N -2.348 112.036 114.554 -0.284 0.000 3.086 383 T HA 0.051 4.399 4.350 -0.004 0.000 0.250 383 T C 0.675 175.046 174.700 -0.548 0.000 1.074 383 T CA -0.418 61.465 62.100 -0.362 0.000 0.988 383 T CB 0.404 68.966 68.868 -0.509 0.000 0.988 383 T HN -0.014 nan 8.240 nan 0.000 0.530 384 E N 2.917 122.570 120.200 -0.912 0.000 2.376 384 E HA 0.201 4.549 4.350 -0.004 0.000 0.266 384 E C -2.509 173.527 176.600 -0.941 0.000 1.009 384 E CA -2.311 53.090 56.400 -1.666 0.000 0.902 384 E CB 0.657 29.475 29.700 -1.470 0.000 0.972 384 E HN 0.192 nan 8.360 nan 0.000 0.439 385 P HA 0.008 nan 4.420 nan 0.000 0.272 385 P C -0.302 176.396 177.300 -1.003 0.000 1.223 385 P CA 0.089 62.634 63.100 -0.925 0.000 0.784 385 P CB 0.886 31.614 31.700 -1.620 0.000 0.923 386 A N 2.164 124.469 122.820 -0.858 0.000 2.070 386 A HA -0.156 4.162 4.320 -0.004 0.000 0.220 386 A C 1.300 178.496 177.584 -0.647 0.000 1.159 386 A CA 1.422 53.048 52.037 -0.685 0.000 0.656 386 A CB -1.468 17.342 19.000 -0.316 0.000 0.800 386 A HN 0.662 nan 8.150 nan 0.000 0.453 387 F N -2.567 117.177 119.950 -0.343 0.000 2.692 387 F HA 0.303 4.827 4.527 -0.004 0.000 0.303 387 F C 0.940 176.684 175.800 -0.094 0.000 1.114 387 F CA -0.523 57.377 58.000 -0.166 0.000 1.361 387 F CB -0.984 37.964 39.000 -0.086 0.000 1.063 387 F HN 0.300 nan 8.300 nan 0.000 0.550 388 H N 1.772 120.733 119.070 -0.182 0.000 1.452 388 H HA -0.338 4.215 4.556 -0.004 0.000 0.090 388 H C 0.732 176.117 175.328 0.096 0.000 0.648 388 H CA 1.591 57.571 56.048 -0.113 0.000 1.901 388 H CB -1.505 28.226 29.762 -0.053 0.000 2.257 388 H HN 0.587 nan 8.280 nan 0.000 0.961 389 N N 2.451 121.350 118.700 0.331 0.000 2.273 389 N HA 0.091 4.829 4.740 -0.004 0.000 0.231 389 N C -1.007 174.645 175.510 0.238 0.000 1.134 389 N CA -0.224 53.012 53.050 0.311 0.000 0.856 389 N CB 0.512 39.160 38.487 0.268 0.000 1.068 389 N HN 0.156 nan 8.380 nan 0.000 0.510 390 D N 1.101 121.659 120.400 0.263 0.000 2.443 390 D HA 0.036 4.674 4.640 -0.004 0.000 0.239 390 D C 0.020 176.390 176.300 0.117 0.000 1.136 390 D CA -0.031 54.069 54.000 0.167 0.000 0.879 390 D CB 1.738 42.626 40.800 0.146 0.000 1.195 390 D HN -0.072 nan 8.370 nan 0.000 0.443 391 V N 2.757 122.705 119.914 0.056 0.000 2.488 391 V HA 0.345 4.462 4.120 -0.004 0.000 0.277 391 V C 0.603 176.673 176.094 -0.041 0.000 1.046 391 V CA -0.242 62.080 62.300 0.037 0.000 0.986 391 V CB 0.962 32.815 31.823 0.050 0.000 0.989 391 V HN 0.415 nan 8.190 nan 0.000 0.475 392 V N 2.483 122.358 119.914 -0.066 0.000 3.167 392 V HA 0.712 4.830 4.120 -0.004 0.000 0.310 392 V C -0.232 175.826 176.094 -0.061 0.000 1.207 392 V CA -0.652 61.546 62.300 -0.171 0.000 1.059 392 V CB 2.376 33.886 31.823 -0.522 0.000 1.079 392 V HN 0.612 nan 8.190 nan 0.000 0.446 393 T N 1.713 116.161 114.554 -0.175 0.000 3.427 393 T HA 0.370 4.718 4.350 -0.004 0.000 0.306 393 T C -1.018 173.575 174.700 -0.177 0.000 1.733 393 T CA 0.161 62.019 62.100 -0.404 0.000 1.599 393 T CB -0.728 67.695 68.868 -0.742 0.000 0.964 393 T HN 0.693 nan 8.240 nan 0.000 0.701 394 Y N 1.089 121.373 120.300 -0.026 0.000 2.320 394 Y HA 0.487 5.035 4.550 -0.004 0.000 0.334 394 Y C 1.055 177.070 175.900 0.193 0.000 1.055 394 Y CA 0.085 58.214 58.100 0.049 0.000 1.143 394 Y CB 0.934 39.423 38.460 0.048 0.000 1.193 394 Y HN 0.625 nan 8.280 nan 0.000 0.477 395 G N 3.789 112.325 108.800 -0.441 0.000 2.221 395 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.265 395 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.265 395 G C 0.136 175.093 174.900 0.095 0.000 1.041 395 G CA 0.047 45.060 45.100 -0.144 0.000 0.807 395 G HN 1.189 nan 8.290 nan 0.000 0.502 396 A N -0.371 122.497 122.820 0.081 0.000 2.540 396 A HA 0.564 4.881 4.320 -0.004 0.000 0.239 396 A C 0.650 178.324 177.584 0.150 0.000 1.061 396 A CA 1.341 53.503 52.037 0.208 0.000 0.758 396 A CB 0.194 19.249 19.000 0.091 0.000 0.991 396 A HN 1.637 nan 8.150 nan 0.000 0.502 397 Q N 0.461 120.381 119.800 0.200 0.000 2.590 397 Q HA 0.632 4.969 4.340 -0.004 0.000 0.295 397 Q C -1.098 174.987 176.000 0.142 0.000 0.973 397 Q CA -0.978 54.910 55.803 0.142 0.000 0.768 397 Q CB 0.975 29.794 28.738 0.135 0.000 1.479 397 Q HN 0.442 nan 8.270 nan 0.000 0.419 398 T N 1.157 115.771 114.554 0.100 0.000 2.817 398 T HA 0.505 4.853 4.350 -0.004 0.000 0.293 398 T C -0.125 174.620 174.700 0.075 0.000 0.964 398 T CA -0.582 61.566 62.100 0.080 0.000 1.085 398 T CB 0.886 69.784 68.868 0.051 0.000 0.921 398 T HN 0.584 nan 8.240 nan 0.000 0.502 399 V N -0.254 119.696 119.914 0.060 0.000 2.577 399 V HA 0.910 5.027 4.120 -0.004 0.000 0.303 399 V C -0.267 175.818 176.094 -0.015 0.000 1.042 399 V CA -1.507 60.819 62.300 0.044 0.000 0.872 399 V CB 1.235 33.109 31.823 0.085 0.000 0.998 399 V HN 1.055 nan 8.190 nan 0.000 0.423 400 A N 6.219 129.030 122.820 -0.014 0.000 2.252 400 A HA 0.876 5.194 4.320 -0.004 0.000 0.309 400 A C -0.400 177.168 177.584 -0.028 0.000 1.285 400 A CA -0.486 51.545 52.037 -0.010 0.000 0.900 400 A CB 0.103 19.106 19.000 0.005 0.000 1.157 400 A HN 0.924 nan 8.150 nan 0.000 0.536 401 I N 2.345 122.830 120.570 -0.142 0.000 2.433 401 I HA 0.439 4.606 4.170 -0.004 0.000 0.292 401 I C 0.844 176.751 176.117 -0.349 0.000 1.001 401 I CA -0.548 60.542 61.300 -0.351 0.000 1.119 401 I CB 2.240 39.786 38.000 -0.756 0.000 1.289 401 I HN 0.679 nan 8.210 nan 0.000 0.438 402 G N 7.344 115.876 108.800 -0.446 0.000 2.338 402 G HA2 0.576 4.534 3.960 -0.004 0.000 0.295 402 G HA3 0.576 4.534 3.960 -0.004 0.000 0.295 402 G C -0.526 174.026 174.900 -0.580 0.000 1.132 402 G CA -0.394 44.187 45.100 -0.864 0.000 0.922 402 G HN 0.430 nan 8.290 nan 0.000 0.427 403 L N 2.729 123.626 121.223 -0.544 0.000 2.295 403 L HA 0.693 5.031 4.340 -0.004 0.000 0.285 403 L C 0.450 177.160 176.870 -0.267 0.000 1.035 403 L CA -0.584 53.989 54.840 -0.445 0.000 0.806 403 L CB 1.695 43.374 42.059 -0.632 0.000 1.214 403 L HN 0.686 nan 8.230 nan 0.000 0.426 404 S N 0.533 116.158 115.700 -0.124 0.000 2.656 404 S HA 0.513 4.981 4.470 -0.004 0.000 0.273 404 S C -0.492 174.118 174.600 0.018 0.000 1.168 404 S CA -0.722 57.440 58.200 -0.064 0.000 0.817 404 S CB 1.994 65.135 63.200 -0.099 0.000 1.146 404 S HN 0.373 nan 8.310 nan 0.000 0.475 405 S N 0.371 116.075 115.700 0.007 0.000 2.499 405 S HA 0.634 5.102 4.470 -0.004 0.000 0.238 405 S C 1.034 175.635 174.600 0.002 0.000 1.205 405 S CA -0.161 58.048 58.200 0.014 0.000 1.203 405 S CB 0.006 63.214 63.200 0.013 0.000 0.954 405 S HN 1.858 nan 8.310 nan 0.000 0.484 406 G N 0.873 109.669 108.800 -0.007 0.000 2.313 406 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.215 406 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.215 406 G C 0.509 175.400 174.900 -0.015 0.000 1.023 406 G CA -0.191 44.905 45.100 -0.007 0.000 0.626 406 G HN 0.848 nan 8.290 nan 0.000 0.503 407 G N -0.216 108.572 108.800 -0.019 0.000 2.630 407 G HA2 0.497 4.455 3.960 -0.004 0.000 0.223 407 G HA3 0.497 4.455 3.960 -0.004 0.000 0.223 407 G C 0.222 175.101 174.900 -0.034 0.000 1.434 407 G CA 0.668 45.755 45.100 -0.020 0.000 1.057 407 G HN 0.704 nan 8.290 nan 0.000 0.570 408 T N 2.796 117.332 114.554 -0.030 0.000 2.829 408 T HA 0.334 4.681 4.350 -0.004 0.000 0.293 408 T C -2.103 172.549 174.700 -0.081 0.000 0.970 408 T CA -0.276 61.803 62.100 -0.034 0.000 1.168 408 T CB 0.843 69.703 68.868 -0.014 0.000 0.911 408 T HN 0.170 nan 8.240 nan 0.000 0.535 409 P HA 0.171 nan 4.420 nan 0.000 0.271 409 P C -0.460 176.636 177.300 -0.339 0.000 1.216 409 P CA -0.392 62.516 63.100 -0.320 0.000 0.776 409 P CB 0.486 31.863 31.700 -0.540 0.000 0.881 410 Q N 2.222 121.816 119.800 -0.343 0.000 2.290 410 Q HA 0.273 4.610 4.340 -0.004 0.000 0.259 410 Q C -1.190 174.571 176.000 -0.398 0.000 0.941 410 Q CA -0.622 55.031 55.803 -0.251 0.000 0.912 410 Q CB 0.417 29.071 28.738 -0.141 0.000 1.244 410 Q HN 0.368 nan 8.270 nan 0.000 0.441 411 Y N 3.499 123.737 120.300 -0.104 0.000 2.365 411 Y HA 0.224 4.772 4.550 -0.002 0.000 0.340 411 Y C 0.029 175.858 175.900 -0.119 0.000 1.016 411 Y CA -0.471 57.556 58.100 -0.123 0.000 1.196 411 Y CB 0.772 39.172 38.460 -0.099 0.000 1.167 411 Y HN 0.432 nan 8.280 nan 0.000 0.509 412 M N 2.176 121.742 119.600 -0.057 0.000 2.268 412 M HA 0.268 4.745 4.480 -0.004 0.000 0.344 412 M C -0.210 176.061 176.300 -0.048 0.000 1.106 412 M CA -0.826 54.431 55.300 -0.072 0.000 1.010 412 M CB 1.422 33.935 32.600 -0.145 0.000 1.649 412 M HN 0.407 nan 8.290 nan 0.000 0.443 413 S N 3.916 119.604 115.700 -0.020 0.000 2.494 413 S HA 0.287 4.755 4.470 -0.004 0.000 0.312 413 S C 0.290 174.885 174.600 -0.009 0.000 1.121 413 S CA -0.510 57.684 58.200 -0.009 0.000 1.068 413 S CB 0.143 63.347 63.200 0.007 0.000 1.141 413 S HN 0.401 nan 8.310 nan 0.000 0.527 414 K N 2.451 122.836 120.400 -0.026 0.000 2.168 414 K HA 0.336 4.654 4.320 -0.004 0.000 0.239 414 K C -0.152 176.475 176.600 0.044 0.000 0.999 414 K CA -0.753 55.529 56.287 -0.008 0.000 0.900 414 K CB 1.113 33.577 32.500 -0.061 0.000 1.111 414 K HN 0.451 nan 8.250 nan 0.000 0.452 415 N N 1.489 120.236 118.700 0.078 0.000 2.407 415 N HA 0.300 5.037 4.740 -0.004 0.000 0.277 415 N C -1.646 173.933 175.510 0.116 0.000 0.995 415 N CA -0.379 52.773 53.050 0.171 0.000 0.903 415 N CB 0.887 39.546 38.487 0.288 0.000 1.218 415 N HN 0.344 nan 8.380 nan 0.000 0.487 416 L N 4.776 126.101 121.223 0.169 0.000 2.346 416 L HA 0.736 5.073 4.340 -0.004 0.000 0.276 416 L C -1.575 175.460 176.870 0.274 0.000 1.006 416 L CA -0.616 54.279 54.840 0.091 0.000 0.817 416 L CB 0.746 42.895 42.059 0.149 0.000 1.272 416 L HN 0.699 nan 8.230 nan 0.000 0.421 417 W N 3.238 124.616 121.300 0.130 0.000 3.118 417 W HA 0.664 5.321 4.660 -0.005 0.000 0.328 417 W C -1.800 174.810 176.519 0.151 0.000 1.239 417 W CA -1.288 56.135 57.345 0.131 0.000 1.176 417 W CB 0.425 29.938 29.460 0.087 0.000 1.433 417 W HN 0.200 nan 8.180 nan 0.000 0.562 418 V N 2.448 122.639 119.914 0.462 0.000 2.485 418 V HA -0.039 4.079 4.120 -0.004 0.000 0.287 418 V C 0.786 177.128 176.094 0.413 0.000 1.022 418 V CA 0.817 63.331 62.300 0.356 0.000 1.067 418 V CB 0.835 32.883 31.823 0.375 0.000 0.967 418 V HN 0.921 nan 8.190 nan 0.000 0.479 419 E N 3.701 124.064 120.200 0.272 0.000 2.228 419 E HA 0.167 4.514 4.350 -0.004 0.000 0.197 419 E C 0.620 177.328 176.600 0.180 0.000 0.909 419 E CA 0.101 56.671 56.400 0.283 0.000 0.911 419 E CB 0.656 30.481 29.700 0.209 0.000 0.887 419 E HN 0.757 nan 8.360 nan 0.000 0.481 420 Q N -0.436 119.457 119.800 0.155 0.000 2.468 420 Q HA 0.201 4.539 4.340 -0.004 0.000 0.263 420 Q C -2.300 173.808 176.000 0.181 0.000 0.979 420 Q CA -0.598 55.310 55.803 0.175 0.000 0.932 420 Q CB 1.257 30.063 28.738 0.113 0.000 1.462 420 Q HN 0.225 nan 8.270 nan 0.000 0.403 421 W N 3.568 124.877 121.300 0.016 0.000 2.433 421 W HA 0.544 5.201 4.660 -0.005 0.000 0.315 421 W C -1.009 175.513 176.519 0.004 0.000 1.087 421 W CA -0.229 57.103 57.345 -0.022 0.000 1.205 421 W CB 1.443 30.852 29.460 -0.086 0.000 1.288 421 W HN 0.587 nan 8.180 nan 0.000 0.504 422 Q N 5.065 124.626 119.800 -0.398 0.000 2.275 422 Q HA 0.161 4.499 4.340 -0.004 0.000 0.258 422 Q C -0.733 174.851 176.000 -0.694 0.000 0.960 422 Q CA -0.344 55.251 55.803 -0.348 0.000 0.801 422 Q CB 1.096 29.749 28.738 -0.142 0.000 1.302 422 Q HN 0.580 nan 8.270 nan 0.000 0.433 423 D N 3.620 123.585 120.400 -0.725 0.000 2.689 423 D HA -0.223 4.414 4.640 -0.004 0.000 0.237 423 D C 0.598 176.511 176.300 -0.645 0.000 1.148 423 D CA 1.908 55.599 54.000 -0.515 0.000 0.656 423 D CB -1.041 39.619 40.800 -0.233 0.000 1.050 423 D HN 1.127 nan 8.370 nan 0.000 0.426 424 G N -2.205 105.824 108.800 -1.284 0.000 2.176 424 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.253 424 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.253 424 G C 0.295 174.889 174.900 -0.510 0.000 0.979 424 G CA 0.199 44.937 45.100 -0.603 0.000 0.641 424 G HN 0.594 nan 8.290 nan 0.000 0.530 425 V N 1.308 120.775 119.914 -0.744 0.000 2.384 425 V HA 0.676 4.794 4.120 -0.004 0.000 0.287 425 V C 0.170 175.988 176.094 -0.460 0.000 1.020 425 V CA -0.805 61.213 62.300 -0.470 0.000 0.850 425 V CB 1.626 33.245 31.823 -0.339 0.000 0.987 425 V HN 0.409 nan 8.190 nan 0.000 0.436 426 L N 6.136 127.205 121.223 -0.257 0.000 2.264 426 L HA 0.545 4.882 4.340 -0.004 0.000 0.289 426 L C 0.116 176.930 176.870 -0.093 0.000 1.044 426 L CA 0.068 54.886 54.840 -0.035 0.000 0.807 426 L CB 0.858 43.049 42.059 0.219 0.000 1.192 426 L HN 0.677 nan 8.230 nan 0.000 0.425 427 R N 5.753 126.224 120.500 -0.048 0.000 2.255 427 R HA 0.601 4.939 4.340 -0.004 0.000 0.326 427 R C -1.554 174.730 176.300 -0.027 0.000 0.986 427 R CA -0.559 55.501 56.100 -0.067 0.000 0.847 427 R CB 0.615 30.872 30.300 -0.072 0.000 1.111 427 R HN 0.733 nan 8.270 nan 0.000 0.452 428 L N 3.866 125.057 121.223 -0.054 0.000 2.317 428 L HA 0.548 4.885 4.340 -0.004 0.000 0.281 428 L C 0.033 176.796 176.870 -0.178 0.000 1.024 428 L CA -1.186 53.621 54.840 -0.055 0.000 0.810 428 L CB 1.590 43.663 42.059 0.024 0.000 1.240 428 L HN 0.463 nan 8.230 nan 0.000 0.427 429 R N 1.845 122.097 120.500 -0.414 0.000 2.357 429 R HA 0.555 4.892 4.340 -0.004 0.000 0.296 429 R C -1.318 174.650 176.300 -0.553 0.000 1.052 429 R CA -0.299 55.427 56.100 -0.623 0.000 0.988 429 R CB 1.212 30.810 30.300 -1.171 0.000 1.025 429 R HN 0.406 nan 8.270 nan 0.000 0.469 430 V N 5.844 125.594 119.914 -0.272 0.000 2.380 430 V HA 0.393 4.511 4.120 -0.004 0.000 0.286 430 V C -0.528 175.527 176.094 -0.065 0.000 1.015 430 V CA -0.550 61.699 62.300 -0.084 0.000 0.834 430 V CB 0.840 32.808 31.823 0.242 0.000 1.009 430 V HN 0.967 nan 8.190 nan 0.000 0.428 431 E N 3.443 123.576 120.200 -0.111 0.000 2.458 431 E HA 0.847 5.194 4.350 -0.004 0.000 0.278 431 E C -0.015 176.612 176.600 0.045 0.000 1.004 431 E CA -0.553 55.840 56.400 -0.011 0.000 0.823 431 E CB 2.289 31.984 29.700 -0.008 0.000 1.396 431 E HN 1.175 nan 8.360 nan 0.000 0.463 432 G N -1.297 107.542 108.800 0.066 0.000 2.781 432 G HA2 0.243 4.201 3.960 -0.004 0.000 0.683 432 G HA3 0.243 4.201 3.960 -0.004 0.000 0.683 432 G C 0.732 175.656 174.900 0.040 0.000 1.390 432 G CA 0.370 45.514 45.100 0.072 0.000 0.850 432 G HN 1.866 nan 8.290 nan 0.000 0.557 433 G N -1.171 107.650 108.800 0.035 0.000 2.176 433 G HA2 0.454 4.412 3.960 -0.004 0.000 0.253 433 G HA3 0.454 4.412 3.960 -0.004 0.000 0.253 433 G C 1.716 176.618 174.900 0.004 0.000 0.979 433 G CA 0.756 45.864 45.100 0.015 0.000 0.641 433 G HN 3.312 nan 8.290 nan 0.000 0.530 434 G N -1.412 107.396 108.800 0.013 0.000 2.752 434 G HA2 0.300 4.258 3.960 -0.004 0.000 0.234 434 G HA3 0.300 4.258 3.960 -0.004 0.000 0.234 434 G C -0.014 174.883 174.900 -0.005 0.000 1.367 434 G CA 0.871 45.978 45.100 0.011 0.000 0.879 434 G HN 2.013 nan 8.290 nan 0.000 0.563 435 S N -1.788 113.913 115.700 0.002 0.000 2.643 435 S HA 0.805 5.273 4.470 -0.004 0.000 0.270 435 S C -0.548 174.058 174.600 0.010 0.000 1.166 435 S CA 0.100 58.298 58.200 -0.004 0.000 0.815 435 S CB 1.239 64.471 63.200 0.052 0.000 1.139 435 S HN 1.819 nan 8.310 nan 0.000 0.472 436 I N -1.108 119.479 120.570 0.028 0.000 3.174 436 I HA 0.625 4.792 4.170 -0.004 0.000 0.313 436 I C -0.487 175.733 176.117 0.171 0.000 1.155 436 I CA -0.879 60.454 61.300 0.055 0.000 0.977 436 I CB 1.769 39.769 38.000 -0.000 0.000 1.248 436 I HN 0.403 nan 8.210 nan 0.000 0.453 437 T N 3.531 118.154 114.554 0.114 0.000 2.834 437 T HA 0.335 4.682 4.350 -0.004 0.000 0.298 437 T C -0.440 174.348 174.700 0.148 0.000 0.966 437 T CA 0.271 62.433 62.100 0.103 0.000 1.141 437 T CB -0.498 68.394 68.868 0.039 0.000 0.905 437 T HN 0.827 nan 8.240 nan 0.000 0.535 438 H N -0.267 118.797 119.070 -0.011 0.000 3.042 438 H HA 0.406 4.960 4.556 -0.003 0.000 0.346 438 H C -0.163 175.165 175.328 0.000 0.000 1.294 438 H CA -0.830 55.204 56.048 -0.022 0.000 1.141 438 H CB 0.758 30.489 29.762 -0.051 0.000 1.872 438 H HN 0.490 nan 8.280 nan 0.000 0.541 439 S N 1.064 116.765 115.700 0.001 0.000 2.559 439 S HA 0.249 4.716 4.470 -0.004 0.000 0.226 439 S C 0.023 174.681 174.600 0.097 0.000 1.030 439 S CA -0.405 57.784 58.200 -0.019 0.000 0.956 439 S CB 0.246 63.448 63.200 0.003 0.000 0.900 439 S HN 0.607 nan 8.310 nan 0.000 0.510 440 N N 1.561 120.348 118.700 0.146 0.000 2.242 440 N HA 0.463 5.201 4.740 -0.004 0.000 0.292 440 N C -1.724 173.796 175.510 0.017 0.000 1.125 440 N CA -0.242 52.839 53.050 0.052 0.000 0.783 440 N CB 2.444 40.926 38.487 -0.007 0.000 1.558 440 N HN 0.363 nan 8.380 nan 0.000 0.472 441 S N -0.150 115.488 115.700 -0.104 0.000 2.521 441 S HA 0.411 4.878 4.470 -0.004 0.000 0.295 441 S C -0.683 173.843 174.600 -0.123 0.000 1.098 441 S CA -0.881 57.230 58.200 -0.147 0.000 0.999 441 S CB 2.503 65.677 63.200 -0.043 0.000 1.034 441 S HN 0.498 nan 8.310 nan 0.000 0.483 442 K N 2.761 123.028 120.400 -0.222 0.000 2.389 442 K HA 0.327 4.644 4.320 -0.004 0.000 0.261 442 K C -1.656 174.835 176.600 -0.181 0.000 1.014 442 K CA -0.531 55.675 56.287 -0.136 0.000 0.920 442 K CB 0.514 32.941 32.500 -0.123 0.000 1.149 442 K HN 0.720 nan 8.250 nan 0.000 0.444 443 W N 5.655 126.710 121.300 -0.408 0.000 2.376 443 W HA 0.291 4.949 4.660 -0.003 0.000 0.322 443 W C -1.867 174.445 176.519 -0.345 0.000 1.160 443 W CA -1.833 55.210 57.345 -0.504 0.000 1.218 443 W CB 0.722 29.449 29.460 -1.221 0.000 1.205 443 W HN 0.462 nan 8.180 nan 0.000 0.559 444 P HA 0.278 nan 4.420 nan 0.000 0.276 444 P C -0.636 176.728 177.300 0.108 0.000 1.261 444 P CA -0.404 62.730 63.100 0.056 0.000 0.800 444 P CB 0.728 32.461 31.700 0.055 0.000 1.066 445 A N 2.307 125.199 122.820 0.120 0.000 2.511 445 A HA 0.352 4.669 4.320 -0.004 0.000 0.242 445 A C 0.319 178.015 177.584 0.186 0.000 1.069 445 A CA 0.379 52.519 52.037 0.171 0.000 0.763 445 A CB -0.775 18.311 19.000 0.143 0.000 1.001 445 A HN 0.516 nan 8.150 nan 0.000 0.498 446 M N 2.105 121.850 119.600 0.241 0.000 2.267 446 M HA 0.272 4.749 4.480 -0.004 0.000 0.289 446 M C -0.713 175.739 176.300 0.254 0.000 1.043 446 M CA -0.098 55.349 55.300 0.245 0.000 0.928 446 M CB 2.583 35.364 32.600 0.301 0.000 1.613 446 M HN 0.611 nan 8.290 nan 0.000 0.450 447 T N 2.830 117.521 114.554 0.229 0.000 2.767 447 T HA 0.550 4.898 4.350 -0.004 0.000 0.288 447 T C -0.394 174.467 174.700 0.268 0.000 0.963 447 T CA -0.467 61.784 62.100 0.251 0.000 1.019 447 T CB 1.041 70.042 68.868 0.223 0.000 0.923 447 T HN 0.375 nan 8.240 nan 0.000 0.468 448 V N 3.544 123.637 119.914 0.299 0.000 2.459 448 V HA 0.608 4.725 4.120 -0.004 0.000 0.295 448 V C -0.085 176.200 176.094 0.318 0.000 1.029 448 V CA -0.622 61.877 62.300 0.332 0.000 0.874 448 V CB 1.856 33.894 31.823 0.359 0.000 0.985 448 V HN 0.957 nan 8.190 nan 0.000 0.438 449 S N 3.876 119.776 115.700 0.334 0.000 2.548 449 S HA 0.937 5.404 4.470 -0.004 0.000 0.286 449 S C -1.330 173.505 174.600 0.391 0.000 1.098 449 S CA -0.680 57.606 58.200 0.143 0.000 0.930 449 S CB 1.914 65.140 63.200 0.043 0.000 1.070 449 S HN 0.810 nan 8.310 nan 0.000 0.480 450 Y N -1.192 119.163 120.300 0.092 0.000 2.641 450 Y HA 0.644 5.191 4.550 -0.004 0.000 0.333 450 Y C -3.450 172.367 175.900 -0.139 0.000 1.174 450 Y CA -2.570 55.506 58.100 -0.040 0.000 1.057 450 Y CB 0.120 38.447 38.460 -0.222 0.000 1.322 450 Y HN 0.364 nan 8.280 nan 0.000 0.457 451 P HA 0.235 nan 4.420 nan 0.000 0.271 451 P C -0.938 176.152 177.300 -0.350 0.000 1.216 451 P CA -0.121 62.775 63.100 -0.340 0.000 0.776 451 P CB 1.429 32.951 31.700 -0.297 0.000 0.881 452 R N 1.822 122.119 120.500 -0.338 0.000 2.604 452 R HA 0.435 4.773 4.340 -0.004 0.000 0.287 452 R C 0.047 176.199 176.300 -0.246 0.000 0.970 452 R CA -0.652 55.253 56.100 -0.325 0.000 0.946 452 R CB 0.971 31.095 30.300 -0.293 0.000 1.127 452 R HN 0.424 nan 8.270 nan 0.000 0.473 453 S N 2.217 117.697 115.700 -0.367 0.000 2.572 453 S HA 0.102 4.570 4.470 -0.004 0.000 0.279 453 S C 0.362 174.883 174.600 -0.131 0.000 1.341 453 S CA -0.361 57.602 58.200 -0.396 0.000 1.043 453 S CB 0.250 63.133 63.200 -0.529 0.000 0.887 453 S HN 0.546 nan 8.310 nan 0.000 0.516 454 F N 0.426 120.305 119.950 -0.118 0.000 2.817 454 F HA 0.317 4.841 4.527 -0.004 0.000 0.333 454 F C 0.964 176.758 175.800 -0.011 0.000 1.085 454 F CA -0.427 57.549 58.000 -0.040 0.000 1.170 454 F CB -1.235 37.763 39.000 -0.004 0.000 1.066 454 F HN 0.471 nan 8.300 nan 0.000 0.564 455 T N 0.000 114.350 114.554 -0.340 0.000 3.816 455 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 455 T CA 0.000 61.991 62.100 -0.182 0.000 1.349 455 T CB 0.000 68.753 68.868 -0.192 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658