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 1pno_1_A DATA FIRST_RESID 285 DATA SEQUENCE SGHIEGRHMA GSAEDAAFIM KNASKVIIVP GYGMAVAQAQ HALREMADVL DATA SEQUENCE KKEGVEVSYA IHPVAGRMPG HMNVLLAEAN VPYDEVFELE EINSSFQTAD DATA SEQUENCE VAFVIGANDV TNPAAKTDPS SPIYGMPILD VEKAGTVLFI KRSMASGYAG DATA SEQUENCE VENELFFRNN TMMLFGDAKK MTEQIVQAMN 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 285 S HA 0.000 nan 4.470 nan 0.000 0.327 285 S C 0.000 174.336 174.600 -0.441 0.000 1.055 285 S CA 0.000 58.080 58.200 -0.201 0.000 1.107 285 S CB 0.000 63.083 63.200 -0.195 0.000 0.593 286 G N 0.531 109.108 108.800 -0.371 0.000 2.432 286 G HA2 0.497 4.457 3.960 0.000 0.000 0.239 286 G HA3 0.497 4.457 3.960 0.000 0.000 0.239 286 G C -0.704 173.860 174.900 -0.559 0.000 1.291 286 G CA 0.098 45.005 45.100 -0.322 0.000 0.863 286 G HN 0.696 nan 8.290 nan 0.000 0.560 287 H N 0.688 119.786 119.070 0.047 0.000 2.996 287 H HA 0.272 4.828 4.556 0.000 0.000 0.368 287 H C -0.508 174.842 175.328 0.037 0.000 1.185 287 H CA -0.673 55.397 56.048 0.036 0.000 1.160 287 H CB 1.727 31.510 29.762 0.035 0.000 1.820 287 H HN 0.333 nan 8.280 nan 0.000 0.547 288 I N 2.423 123.080 120.570 0.146 0.000 2.365 288 I HA 0.144 4.314 4.170 0.000 0.000 0.291 288 I C 0.124 176.233 176.117 -0.013 0.000 1.004 288 I CA -0.091 61.237 61.300 0.047 0.000 1.311 288 I CB 0.866 38.885 38.000 0.032 0.000 1.401 288 I HN 0.539 nan 8.210 nan 0.000 0.491 289 E N 5.378 125.489 120.200 -0.148 0.000 2.260 289 E HA 0.624 4.974 4.350 0.000 0.000 0.266 289 E C 0.153 176.535 176.600 -0.364 0.000 0.887 289 E CA -0.765 55.520 56.400 -0.191 0.000 0.777 289 E CB 1.804 31.447 29.700 -0.094 0.000 1.205 289 E HN 0.777 nan 8.360 nan 0.000 0.414 290 G N 3.928 112.640 108.800 -0.146 0.000 2.556 290 G HA2 -0.391 3.569 3.960 0.000 0.000 0.283 290 G HA3 -0.391 3.569 3.960 0.000 0.000 0.283 290 G C 0.454 175.324 174.900 -0.050 0.000 1.177 290 G CA 0.294 45.353 45.100 -0.068 0.000 0.978 290 G HN 0.603 nan 8.290 nan 0.000 0.554 291 R N 1.591 122.132 120.500 0.068 0.000 2.427 291 R HA 0.243 4.583 4.340 0.000 0.000 0.262 291 R C 0.829 177.357 176.300 0.380 0.000 0.943 291 R CA 0.594 56.774 56.100 0.132 0.000 1.081 291 R CB 0.093 30.333 30.300 -0.099 0.000 1.166 291 R HN 0.805 nan 8.270 nan 0.000 0.534 292 H N -1.686 117.576 119.070 0.320 0.000 2.855 292 H HA 0.388 4.944 4.556 0.000 0.000 0.363 292 H C -1.188 174.252 175.328 0.186 0.000 1.185 292 H CA -1.291 54.924 56.048 0.278 0.000 1.174 292 H CB 1.367 31.287 29.762 0.263 0.000 1.857 292 H HN -0.186 nan 8.280 nan 0.000 0.565 293 M N 2.023 121.779 119.600 0.260 0.000 2.129 293 M HA 0.516 4.997 4.480 0.000 0.000 0.348 293 M C -1.111 175.313 176.300 0.207 0.000 1.116 293 M CA -0.361 55.037 55.300 0.164 0.000 1.022 293 M CB 0.720 33.389 32.600 0.114 0.000 1.599 293 M HN 0.686 nan 8.290 nan 0.000 0.449 294 A N 4.615 127.562 122.820 0.211 0.000 2.280 294 A HA 0.731 5.051 4.320 0.000 0.000 0.320 294 A C 0.273 177.904 177.584 0.077 0.000 1.366 294 A CA -0.332 51.829 52.037 0.207 0.000 0.938 294 A CB -0.361 18.892 19.000 0.422 0.000 1.157 294 A HN 0.987 nan 8.150 nan 0.000 0.536 295 G N 1.084 109.880 108.800 -0.006 0.000 2.535 295 G HA2 0.558 4.518 3.960 0.000 0.000 0.303 295 G HA3 0.558 4.518 3.960 0.000 0.000 0.303 295 G C 0.236 175.131 174.900 -0.008 0.000 1.237 295 G CA 0.274 45.365 45.100 -0.015 0.000 0.986 295 G HN 1.298 nan 8.290 nan 0.000 0.494 296 S N -1.864 113.830 115.700 -0.009 0.000 2.689 296 S HA 0.624 5.094 4.470 0.000 0.000 0.306 296 S C 1.392 176.007 174.600 0.025 0.000 1.104 296 S CA 0.224 58.429 58.200 0.009 0.000 0.973 296 S CB 1.583 64.778 63.200 -0.008 0.000 1.121 296 S HN 1.322 nan 8.310 nan 0.000 0.523 297 A N 0.756 123.598 122.820 0.036 0.000 1.948 297 A HA -0.103 4.217 4.320 0.000 0.000 0.220 297 A C 1.861 179.474 177.584 0.050 0.000 1.177 297 A CA 2.085 54.151 52.037 0.050 0.000 0.636 297 A CB -1.240 17.788 19.000 0.048 0.000 0.815 297 A HN 0.899 nan 8.150 nan 0.000 0.449 298 E N 0.186 120.409 120.200 0.038 0.000 2.106 298 E HA -0.104 4.246 4.350 0.000 0.000 0.192 298 E C 1.532 178.178 176.600 0.077 0.000 0.984 298 E CA 1.297 57.725 56.400 0.047 0.000 0.806 298 E CB -0.271 29.440 29.700 0.017 0.000 0.750 298 E HN 0.664 nan 8.360 nan 0.000 0.458 299 D N 0.336 120.767 120.400 0.051 0.000 2.092 299 D HA -0.166 4.474 4.640 0.000 0.000 0.193 299 D C 1.855 178.229 176.300 0.123 0.000 0.994 299 D CA 1.713 55.758 54.000 0.076 0.000 0.828 299 D CB -0.384 40.434 40.800 0.030 0.000 0.963 299 D HN 0.221 nan 8.370 nan 0.000 0.450 300 A N 0.899 123.773 122.820 0.090 0.000 1.892 300 A HA -0.143 4.178 4.320 0.000 0.000 0.218 300 A C 2.285 179.908 177.584 0.064 0.000 1.188 300 A CA 2.615 54.709 52.037 0.094 0.000 0.631 300 A CB -1.132 17.944 19.000 0.126 0.000 0.822 300 A HN 0.251 nan 8.150 nan 0.000 0.447 301 A N -1.321 121.537 122.820 0.063 0.000 1.883 301 A HA -0.077 4.243 4.320 0.000 0.000 0.217 301 A C 2.090 179.706 177.584 0.054 0.000 1.186 301 A CA 1.755 53.813 52.037 0.034 0.000 0.624 301 A CB -0.818 18.210 19.000 0.047 0.000 0.822 301 A HN 0.696 nan 8.150 nan 0.000 0.444 302 F N 0.636 120.573 119.950 -0.022 0.000 2.095 302 F HA -0.195 4.332 4.527 0.000 0.000 0.298 302 F C 2.045 177.832 175.800 -0.022 0.000 1.104 302 F CA 1.864 59.852 58.000 -0.021 0.000 1.232 302 F CB -0.269 38.722 39.000 -0.015 0.000 0.987 302 F HN 0.196 nan 8.300 nan 0.000 0.475 303 I N -0.315 120.294 120.570 0.064 0.000 2.142 303 I HA -0.373 3.797 4.170 0.000 0.000 0.240 303 I C 2.488 178.539 176.117 -0.109 0.000 1.078 303 I CA 1.767 63.051 61.300 -0.027 0.000 1.343 303 I CB -0.465 37.574 38.000 0.065 0.000 1.046 303 I HN 0.210 nan 8.210 nan 0.000 0.405 304 M N 0.020 119.569 119.600 -0.085 0.000 2.132 304 M HA -0.199 4.281 4.480 0.000 0.000 0.263 304 M C 2.379 178.590 176.300 -0.148 0.000 1.065 304 M CA 1.518 56.747 55.300 -0.119 0.000 1.122 304 M CB -0.404 32.105 32.600 -0.152 0.000 1.365 304 M HN 0.093 nan 8.290 nan 0.000 0.411 305 K N 0.441 120.747 120.400 -0.157 0.000 2.211 305 K HA -0.140 4.180 4.320 0.000 0.000 0.204 305 K C 0.931 177.414 176.600 -0.195 0.000 1.047 305 K CA 1.093 57.285 56.287 -0.159 0.000 0.935 305 K CB 0.054 32.471 32.500 -0.137 0.000 0.728 305 K HN 0.341 nan 8.250 nan 0.000 0.452 306 N N -0.043 118.495 118.700 -0.269 0.000 2.230 306 N HA 0.084 4.824 4.740 0.000 0.000 0.202 306 N C -0.411 174.988 175.510 -0.184 0.000 1.119 306 N CA 0.111 52.996 53.050 -0.274 0.000 0.851 306 N CB 1.005 39.213 38.487 -0.465 0.000 0.990 306 N HN 0.136 nan 8.380 nan 0.000 0.497 307 A N 0.425 123.156 122.820 -0.148 0.000 2.257 307 A HA 0.437 4.757 4.320 0.000 0.000 0.289 307 A C 1.243 178.771 177.584 -0.092 0.000 1.095 307 A CA -0.217 51.758 52.037 -0.105 0.000 0.836 307 A CB 0.570 19.516 19.000 -0.089 0.000 1.111 307 A HN 0.195 nan 8.150 nan 0.000 0.497 308 S N -0.817 114.838 115.700 -0.075 0.000 2.497 308 S HA 0.206 4.676 4.470 0.000 0.000 0.221 308 S C 0.465 175.023 174.600 -0.070 0.000 1.037 308 S CA 0.553 58.712 58.200 -0.068 0.000 0.920 308 S CB -0.093 63.073 63.200 -0.056 0.000 0.800 308 S HN 0.717 nan 8.310 nan 0.000 0.505 309 K N 0.912 121.269 120.400 -0.071 0.000 2.535 309 K HA 0.612 4.932 4.320 0.000 0.000 0.250 309 K C -2.075 174.477 176.600 -0.080 0.000 0.948 309 K CA -0.588 55.651 56.287 -0.079 0.000 0.796 309 K CB 2.298 34.750 32.500 -0.079 0.000 1.216 309 K HN 0.090 nan 8.250 nan 0.000 0.432 310 V N 5.631 125.485 119.914 -0.099 0.000 2.656 310 V HA 0.506 4.626 4.120 0.000 0.000 0.307 310 V C -0.430 175.594 176.094 -0.118 0.000 1.051 310 V CA -0.812 61.431 62.300 -0.095 0.000 0.893 310 V CB 1.792 33.539 31.823 -0.126 0.000 0.999 310 V HN 0.713 nan 8.190 nan 0.000 0.426 311 I N 5.266 125.795 120.570 -0.067 0.000 2.355 311 I HA 0.461 4.631 4.170 0.000 0.000 0.288 311 I C -0.481 175.644 176.117 0.013 0.000 0.999 311 I CA -0.359 60.889 61.300 -0.086 0.000 1.163 311 I CB 1.643 39.554 38.000 -0.148 0.000 1.316 311 I HN 0.440 nan 8.210 nan 0.000 0.454 312 I N 6.906 127.425 120.570 -0.086 0.000 2.395 312 I HA 0.235 4.405 4.170 0.000 0.000 0.289 312 I C -0.317 175.886 176.117 0.144 0.000 1.023 312 I CA -0.540 60.779 61.300 0.031 0.000 1.350 312 I CB 1.411 39.288 38.000 -0.206 0.000 1.409 312 I HN 0.207 nan 8.210 nan 0.000 0.507 313 V N 8.679 128.691 119.914 0.162 0.000 2.305 313 V HA 0.309 4.429 4.120 0.000 0.000 0.275 313 V C -2.162 173.998 176.094 0.110 0.000 1.020 313 V CA -1.450 60.946 62.300 0.161 0.000 0.811 313 V CB 1.255 33.155 31.823 0.128 0.000 1.031 313 V HN 0.591 nan 8.190 nan 0.000 0.439 314 P HA 0.560 nan 4.420 nan 0.000 0.286 314 P C -0.124 177.215 177.300 0.065 0.000 1.261 314 P CA 0.097 63.253 63.100 0.094 0.000 0.821 314 P CB 2.720 34.488 31.700 0.112 0.000 1.013 315 G N 0.714 109.536 108.800 0.036 0.000 2.975 315 G HA2 0.183 4.144 3.960 0.000 0.000 0.291 315 G HA3 0.183 4.144 3.960 0.000 0.000 0.291 315 G C -0.156 174.770 174.900 0.044 0.000 1.334 315 G CA -0.530 44.604 45.100 0.056 0.000 0.843 315 G HN 0.356 nan 8.290 nan 0.000 0.548 316 Y N 0.783 121.062 120.300 -0.035 0.000 2.096 316 Y HA -0.228 4.322 4.550 0.000 0.000 0.278 316 Y C 2.611 178.500 175.900 -0.017 0.000 1.192 316 Y CA 3.110 61.194 58.100 -0.026 0.000 1.143 316 Y CB -0.588 37.890 38.460 0.031 0.000 0.963 316 Y HN 0.474 nan 8.280 nan 0.000 0.505 317 G N 0.067 108.815 108.800 -0.088 0.000 2.475 317 G HA2 -0.353 3.607 3.960 0.000 0.000 0.220 317 G HA3 -0.353 3.607 3.960 0.000 0.000 0.220 317 G C 1.786 176.581 174.900 -0.174 0.000 1.125 317 G CA 1.055 46.045 45.100 -0.183 0.000 0.755 317 G HN 0.560 nan 8.290 nan 0.000 0.565 318 M N 0.669 120.199 119.600 -0.118 0.000 2.229 318 M HA 0.105 4.586 4.480 0.000 0.000 0.264 318 M C 2.653 178.874 176.300 -0.132 0.000 1.063 318 M CA 1.549 56.793 55.300 -0.093 0.000 1.114 318 M CB -0.049 32.517 32.600 -0.057 0.000 1.387 318 M HN 0.282 nan 8.290 nan 0.000 0.420 319 A N -0.419 122.278 122.820 -0.205 0.000 1.898 319 A HA -0.051 4.269 4.320 0.000 0.000 0.214 319 A C 1.980 179.471 177.584 -0.156 0.000 1.183 319 A CA 1.350 53.281 52.037 -0.177 0.000 0.622 319 A CB -0.914 17.954 19.000 -0.220 0.000 0.824 319 A HN 0.377 nan 8.150 nan 0.000 0.444 320 V N -0.241 119.487 119.914 -0.311 0.000 2.332 320 V HA -0.230 3.890 4.120 0.000 0.000 0.248 320 V C 2.740 178.760 176.094 -0.122 0.000 1.055 320 V CA 2.034 64.175 62.300 -0.264 0.000 1.038 320 V CB -0.888 30.690 31.823 -0.408 0.000 0.651 320 V HN 0.592 nan 8.190 nan 0.000 0.450 321 A N -1.871 120.885 122.820 -0.106 0.000 2.308 321 A HA 0.106 4.426 4.320 0.000 0.000 0.217 321 A C 0.974 178.549 177.584 -0.015 0.000 1.216 321 A CA -0.025 51.985 52.037 -0.045 0.000 0.864 321 A CB -0.010 18.970 19.000 -0.034 0.000 0.902 321 A HN 0.490 nan 8.150 nan 0.000 0.499 322 Q N -1.838 117.948 119.800 -0.024 0.000 2.439 322 Q HA -0.260 4.080 4.340 0.000 0.000 0.325 322 Q C 0.821 176.834 176.000 0.022 0.000 1.372 322 Q CA 0.791 56.597 55.803 0.005 0.000 0.909 322 Q CB -2.273 26.493 28.738 0.046 0.000 1.167 322 Q HN 0.868 nan 8.270 nan 0.000 0.418 323 A N 0.322 123.141 122.820 -0.002 0.000 2.251 323 A HA -0.076 4.244 4.320 0.000 0.000 0.209 323 A C 2.005 179.594 177.584 0.008 0.000 1.187 323 A CA 0.645 52.697 52.037 0.025 0.000 0.823 323 A CB 0.073 19.093 19.000 0.033 0.000 0.846 323 A HN 0.536 nan 8.150 nan 0.000 0.486 324 Q N 0.366 120.119 119.800 -0.079 0.000 2.152 324 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 324 Q C 1.238 177.131 176.000 -0.178 0.000 0.985 324 Q CA 1.979 57.687 55.803 -0.159 0.000 0.863 324 Q CB -0.894 27.670 28.738 -0.289 0.000 0.904 324 Q HN 0.780 nan 8.270 nan 0.000 0.422 325 H N 0.882 119.971 119.070 0.031 0.000 2.363 325 H HA 0.130 4.687 4.556 0.000 0.000 0.301 325 H C 2.237 177.588 175.328 0.038 0.000 1.074 325 H CA 1.412 57.477 56.048 0.029 0.000 1.354 325 H CB -0.169 29.605 29.762 0.020 0.000 1.397 325 H HN 0.490 nan 8.280 nan 0.000 0.516 326 A N 1.344 124.251 122.820 0.144 0.000 1.930 326 A HA -0.114 4.206 4.320 0.000 0.000 0.217 326 A C 2.512 180.148 177.584 0.086 0.000 1.175 326 A CA 1.125 53.222 52.037 0.101 0.000 0.627 326 A CB -0.719 18.335 19.000 0.090 0.000 0.815 326 A HN 0.266 nan 8.150 nan 0.000 0.443 327 L N -0.182 121.099 121.223 0.097 0.000 2.017 327 L HA -0.139 4.201 4.340 0.000 0.000 0.208 327 L C 2.450 179.388 176.870 0.114 0.000 1.073 327 L CA 2.244 57.158 54.840 0.123 0.000 0.745 327 L CB -0.559 41.605 42.059 0.175 0.000 0.894 327 L HN 0.384 nan 8.230 nan 0.000 0.432 328 R N -0.041 120.525 120.500 0.111 0.000 2.120 328 R HA -0.203 4.138 4.340 0.000 0.000 0.234 328 R C 2.188 178.537 176.300 0.081 0.000 1.123 328 R CA 1.801 57.973 56.100 0.119 0.000 0.975 328 R CB -0.354 29.993 30.300 0.078 0.000 0.866 328 R HN 0.666 nan 8.270 nan 0.000 0.446 329 E N 0.062 120.302 120.200 0.067 0.000 2.072 329 E HA -0.197 4.153 4.350 0.000 0.000 0.191 329 E C 2.071 178.677 176.600 0.009 0.000 0.985 329 E CA 1.192 57.617 56.400 0.042 0.000 0.801 329 E CB -0.108 29.619 29.700 0.045 0.000 0.750 329 E HN 0.286 nan 8.360 nan 0.000 0.452 330 M N 0.267 119.863 119.600 -0.008 0.000 2.117 330 M HA -0.169 4.311 4.480 0.000 0.000 0.262 330 M C 2.238 178.483 176.300 -0.092 0.000 1.065 330 M CA 1.833 57.090 55.300 -0.072 0.000 1.114 330 M CB -0.124 32.395 32.600 -0.135 0.000 1.361 330 M HN 0.206 nan 8.290 nan 0.000 0.408 331 A N 0.263 123.047 122.820 -0.060 0.000 1.940 331 A HA -0.210 4.110 4.320 0.000 0.000 0.219 331 A C 1.639 179.205 177.584 -0.031 0.000 1.176 331 A CA 2.155 54.156 52.037 -0.061 0.000 0.631 331 A CB -0.910 18.109 19.000 0.032 0.000 0.814 331 A HN 0.564 nan 8.150 nan 0.000 0.446 332 D N -0.313 120.086 120.400 -0.002 0.000 2.097 332 D HA -0.099 4.541 4.640 0.000 0.000 0.195 332 D C 2.104 178.392 176.300 -0.020 0.000 0.989 332 D CA 1.450 55.450 54.000 0.001 0.000 0.827 332 D CB -0.402 40.407 40.800 0.014 0.000 0.966 332 D HN 0.209 nan 8.370 nan 0.000 0.456 333 V N 1.096 120.991 119.914 -0.031 0.000 2.343 333 V HA -0.220 3.900 4.120 0.000 0.000 0.247 333 V C 2.663 178.724 176.094 -0.055 0.000 1.051 333 V CA 1.150 63.426 62.300 -0.039 0.000 1.036 333 V CB -0.480 31.317 31.823 -0.044 0.000 0.654 333 V HN 0.209 nan 8.190 nan 0.000 0.451 334 L N -0.506 120.671 121.223 -0.078 0.000 2.017 334 L HA -0.204 4.136 4.340 0.000 0.000 0.208 334 L C 2.632 179.459 176.870 -0.072 0.000 1.073 334 L CA 1.800 56.584 54.840 -0.093 0.000 0.745 334 L CB -0.667 41.313 42.059 -0.132 0.000 0.894 334 L HN 0.275 nan 8.230 nan 0.000 0.432 335 K N 0.097 120.462 120.400 -0.057 0.000 2.147 335 K HA -0.228 4.092 4.320 0.000 0.000 0.205 335 K C 2.130 178.710 176.600 -0.033 0.000 1.049 335 K CA 1.159 57.422 56.287 -0.040 0.000 0.936 335 K CB -0.109 32.379 32.500 -0.021 0.000 0.722 335 K HN 0.202 nan 8.250 nan 0.000 0.446 336 K N 1.206 121.588 120.400 -0.031 0.000 2.211 336 K HA -0.122 4.198 4.320 0.000 0.000 0.203 336 K C 1.199 177.780 176.600 -0.032 0.000 1.050 336 K CA 1.056 57.328 56.287 -0.025 0.000 0.945 336 K CB 0.274 32.761 32.500 -0.021 0.000 0.732 336 K HN 0.005 nan 8.250 nan 0.000 0.451 337 E N -0.365 119.810 120.200 -0.043 0.000 2.494 337 E HA 0.006 4.356 4.350 0.000 0.000 0.193 337 E C 0.824 177.394 176.600 -0.050 0.000 1.074 337 E CA 0.682 57.053 56.400 -0.049 0.000 0.867 337 E CB 0.557 30.218 29.700 -0.064 0.000 0.924 337 E HN 0.604 nan 8.360 nan 0.000 0.502 338 G N 0.756 109.529 108.800 -0.044 0.000 2.179 338 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 338 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 338 G C 0.540 175.410 174.900 -0.051 0.000 0.977 338 G CA 0.397 45.471 45.100 -0.042 0.000 0.641 338 G HN 0.198 nan 8.290 nan 0.000 0.533 339 V N 1.150 121.026 119.914 -0.062 0.000 2.614 339 V HA 0.377 4.497 4.120 0.000 0.000 0.291 339 V C 0.872 176.925 176.094 -0.068 0.000 1.049 339 V CA 0.025 62.281 62.300 -0.074 0.000 1.038 339 V CB 1.735 33.502 31.823 -0.094 0.000 0.980 339 V HN 0.448 nan 8.190 nan 0.000 0.481 340 E N 3.807 123.965 120.200 -0.070 0.000 2.194 340 E HA 0.454 4.804 4.350 0.000 0.000 0.284 340 E C -1.370 175.178 176.600 -0.087 0.000 1.035 340 E CA -0.361 56.000 56.400 -0.065 0.000 0.836 340 E CB 1.341 31.003 29.700 -0.063 0.000 1.070 340 E HN 0.499 nan 8.360 nan 0.000 0.401 341 V N 3.670 123.537 119.914 -0.080 0.000 2.680 341 V HA 0.520 4.640 4.120 0.000 0.000 0.309 341 V C -0.312 175.727 176.094 -0.092 0.000 1.052 341 V CA -0.546 61.675 62.300 -0.131 0.000 0.908 341 V CB 1.787 33.510 31.823 -0.166 0.000 1.001 341 V HN 0.842 nan 8.190 nan 0.000 0.431 342 S N 2.809 118.411 115.700 -0.164 0.000 2.596 342 S HA 0.816 5.286 4.470 0.000 0.000 0.270 342 S C -1.862 172.658 174.600 -0.134 0.000 1.155 342 S CA -0.800 57.410 58.200 0.018 0.000 0.827 342 S CB 1.758 65.015 63.200 0.095 0.000 1.130 342 S HN 0.422 nan 8.310 nan 0.000 0.467 343 Y N 0.081 120.468 120.300 0.146 0.000 2.409 343 Y HA 0.760 5.311 4.550 0.000 0.000 0.343 343 Y C 0.261 176.244 175.900 0.138 0.000 0.973 343 Y CA -0.727 57.438 58.100 0.109 0.000 1.064 343 Y CB 2.173 40.672 38.460 0.066 0.000 1.207 343 Y HN 1.063 nan 8.280 nan 0.000 0.452 344 A N 4.498 127.471 122.820 0.255 0.000 2.273 344 A HA 0.731 5.051 4.320 0.000 0.000 0.315 344 A C -1.105 176.617 177.584 0.230 0.000 1.256 344 A CA -0.582 51.585 52.037 0.216 0.000 0.851 344 A CB 0.046 19.173 19.000 0.212 0.000 1.172 344 A HN 0.552 nan 8.150 nan 0.000 0.508 345 I N 3.741 124.423 120.570 0.188 0.000 2.321 345 I HA 0.228 4.398 4.170 0.000 0.000 0.291 345 I C 0.392 176.606 176.117 0.162 0.000 0.998 345 I CA -0.294 61.104 61.300 0.162 0.000 1.227 345 I CB 0.814 38.878 38.000 0.107 0.000 1.368 345 I HN 0.699 nan 8.210 nan 0.000 0.466 346 H N 8.521 127.652 119.070 0.101 0.000 2.582 346 H HA 0.239 4.795 4.556 0.000 0.000 0.345 346 H C -1.826 173.542 175.328 0.067 0.000 1.104 346 H CA -1.481 54.618 56.048 0.085 0.000 1.390 346 H CB 1.977 31.786 29.762 0.078 0.000 1.461 346 H HN 0.260 nan 8.280 nan 0.000 0.551 347 P HA -0.197 nan 4.420 nan 0.000 0.217 347 P C 0.875 178.297 177.300 0.203 0.000 1.151 347 P CA 1.936 65.044 63.100 0.012 0.000 0.849 347 P CB 0.187 31.812 31.700 -0.126 0.000 0.787 348 V N -5.590 114.607 119.914 0.472 0.000 2.940 348 V HA 0.648 4.768 4.120 0.000 0.000 0.366 348 V C 0.436 176.608 176.094 0.130 0.000 1.353 348 V CA -0.827 61.608 62.300 0.225 0.000 1.232 348 V CB -0.748 31.156 31.823 0.135 0.000 1.278 348 V HN -0.039 nan 8.190 nan 0.000 0.546 349 A N 0.745 123.674 122.820 0.181 0.000 2.445 349 A HA 0.710 5.030 4.320 0.000 0.000 0.242 349 A C 1.295 178.948 177.584 0.115 0.000 1.075 349 A CA 0.960 53.058 52.037 0.101 0.000 0.777 349 A CB -0.344 18.735 19.000 0.132 0.000 1.013 349 A HN 2.231 nan 8.150 nan 0.000 0.493 350 G N 1.169 110.039 108.800 0.118 0.000 2.525 350 G HA2 -0.166 3.794 3.960 0.000 0.000 0.248 350 G HA3 -0.166 3.794 3.960 0.000 0.000 0.248 350 G C 0.293 175.345 174.900 0.253 0.000 1.238 350 G CA 0.228 45.474 45.100 0.243 0.000 0.926 350 G HN 0.924 nan 8.290 nan 0.000 0.574 351 R N 0.090 120.853 120.500 0.439 0.000 2.572 351 R HA 0.330 4.670 4.340 0.000 0.000 0.370 351 R C 0.753 177.040 176.300 -0.020 0.000 1.005 351 R CA 1.033 57.182 56.100 0.083 0.000 1.146 351 R CB 0.038 30.383 30.300 0.075 0.000 1.390 351 R HN 0.937 nan 8.270 nan 0.000 0.553 352 M N -1.706 117.901 119.600 0.012 0.000 2.534 352 M HA 0.577 5.057 4.480 0.000 0.000 0.280 352 M C -3.040 173.284 176.300 0.039 0.000 1.217 352 M CA -1.993 53.286 55.300 -0.036 0.000 0.893 352 M CB 2.707 35.230 32.600 -0.129 0.000 1.730 352 M HN -0.326 nan 8.290 nan 0.000 0.483 353 P HA 0.274 nan 4.420 nan 0.000 0.268 353 P C 0.747 178.085 177.300 0.064 0.000 1.204 353 P CA 1.522 64.653 63.100 0.052 0.000 0.768 353 P CB 0.678 32.396 31.700 0.031 0.000 0.842 354 G N 1.496 110.348 108.800 0.088 0.000 2.162 354 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 354 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 354 G C 1.068 176.049 174.900 0.135 0.000 0.976 354 G CA 0.682 45.835 45.100 0.089 0.000 0.655 354 G HN 0.739 nan 8.290 nan 0.000 0.533 355 H N -0.638 118.453 119.070 0.035 0.000 2.319 355 H HA -0.106 4.450 4.556 0.000 0.000 0.297 355 H C 2.763 178.109 175.328 0.030 0.000 1.097 355 H CA 1.669 57.738 56.048 0.036 0.000 1.285 355 H CB 0.047 29.840 29.762 0.051 0.000 1.368 355 H HN 0.413 nan 8.280 nan 0.000 0.495 356 M N 0.540 120.198 119.600 0.095 0.000 2.175 356 M HA -0.121 4.359 4.480 0.000 0.000 0.264 356 M C 1.793 178.095 176.300 0.004 0.000 1.063 356 M CA 1.171 56.466 55.300 -0.008 0.000 1.119 356 M CB -1.064 31.544 32.600 0.013 0.000 1.377 356 M HN 0.349 nan 8.290 nan 0.000 0.415 357 N N 0.740 119.461 118.700 0.036 0.000 2.104 357 N HA -0.136 4.604 4.740 0.000 0.000 0.190 357 N C 1.762 177.281 175.510 0.015 0.000 1.024 357 N CA 1.865 54.927 53.050 0.019 0.000 0.853 357 N CB -0.610 37.906 38.487 0.049 0.000 1.008 357 N HN 0.396 nan 8.380 nan 0.000 0.424 358 V N -1.161 118.779 119.914 0.044 0.000 2.453 358 V HA -0.054 4.066 4.120 0.000 0.000 0.247 358 V C 1.896 177.999 176.094 0.015 0.000 1.048 358 V CA 1.300 63.622 62.300 0.035 0.000 1.049 358 V CB -0.919 30.937 31.823 0.056 0.000 0.672 358 V HN 0.222 nan 8.190 nan 0.000 0.457 359 L N -0.495 120.738 121.223 0.016 0.000 2.093 359 L HA -0.064 4.277 4.340 0.000 0.000 0.208 359 L C 2.696 179.499 176.870 -0.111 0.000 1.085 359 L CA 1.570 56.386 54.840 -0.040 0.000 0.755 359 L CB -0.449 41.575 42.059 -0.058 0.000 0.904 359 L HN 0.312 nan 8.230 nan 0.000 0.435 360 L N -0.576 120.575 121.223 -0.120 0.000 2.093 360 L HA -0.149 4.191 4.340 0.000 0.000 0.208 360 L C 2.869 179.653 176.870 -0.145 0.000 1.085 360 L CA 1.012 55.737 54.840 -0.192 0.000 0.755 360 L CB -0.709 41.172 42.059 -0.296 0.000 0.904 360 L HN 0.218 nan 8.230 nan 0.000 0.435 361 A N -0.140 122.632 122.820 -0.081 0.000 1.933 361 A HA -0.262 4.058 4.320 0.000 0.000 0.218 361 A C 2.244 179.812 177.584 -0.025 0.000 1.175 361 A CA 1.802 53.815 52.037 -0.040 0.000 0.628 361 A CB -0.508 18.482 19.000 -0.017 0.000 0.814 361 A HN 0.463 nan 8.150 nan 0.000 0.444 362 E N -0.178 120.006 120.200 -0.027 0.000 2.085 362 E HA -0.156 4.194 4.350 0.000 0.000 0.194 362 E C 1.716 178.353 176.600 0.061 0.000 0.994 362 E CA 1.063 57.473 56.400 0.017 0.000 0.801 362 E CB -0.209 29.491 29.700 -0.001 0.000 0.743 362 E HN 0.555 nan 8.360 nan 0.000 0.453 363 A N 0.680 123.451 122.820 -0.082 0.000 2.259 363 A HA 0.010 4.330 4.320 0.000 0.000 0.208 363 A C 0.723 178.337 177.584 0.050 0.000 1.201 363 A CA 0.641 52.652 52.037 -0.044 0.000 0.824 363 A CB -0.328 18.516 19.000 -0.260 0.000 0.838 363 A HN 0.495 nan 8.150 nan 0.000 0.485 364 N N -1.436 117.279 118.700 0.026 0.000 2.754 364 N HA -0.145 4.595 4.740 0.000 0.000 0.248 364 N C -0.674 174.835 175.510 -0.001 0.000 1.093 364 N CA 0.832 53.895 53.050 0.020 0.000 0.699 364 N CB -2.036 36.477 38.487 0.044 0.000 1.016 364 N HN 0.158 nan 8.380 nan 0.000 0.552 365 V N 1.258 121.140 119.914 -0.053 0.000 2.508 365 V HA 0.277 4.397 4.120 0.000 0.000 0.281 365 V C -1.531 174.528 176.094 -0.059 0.000 1.041 365 V CA -0.948 61.294 62.300 -0.096 0.000 1.016 365 V CB 0.933 32.564 31.823 -0.320 0.000 0.984 365 V HN 0.211 nan 8.190 nan 0.000 0.478 366 P HA -0.043 nan 4.420 nan 0.000 0.261 366 P C 0.263 177.561 177.300 -0.004 0.000 1.183 366 P CA 0.219 63.330 63.100 0.018 0.000 0.761 366 P CB 0.209 31.930 31.700 0.034 0.000 0.785 367 Y N 3.983 124.220 120.300 -0.104 0.000 2.193 367 Y HA -0.293 4.258 4.550 0.000 0.000 0.285 367 Y C 1.529 177.313 175.900 -0.195 0.000 1.166 367 Y CA 1.972 59.989 58.100 -0.139 0.000 1.181 367 Y CB -0.435 37.961 38.460 -0.108 0.000 0.976 367 Y HN 0.336 nan 8.280 nan 0.000 0.520 368 D N 0.007 120.278 120.400 -0.216 0.000 2.310 368 D HA -0.130 4.510 4.640 0.000 0.000 0.212 368 D C 1.491 177.541 176.300 -0.417 0.000 0.965 368 D CA 1.269 55.066 54.000 -0.337 0.000 0.879 368 D CB -0.176 40.562 40.800 -0.104 0.000 0.921 368 D HN 0.620 nan 8.370 nan 0.000 0.510 369 E N -0.130 119.933 120.200 -0.227 0.000 2.489 369 E HA 0.056 4.406 4.350 0.000 0.000 0.193 369 E C -0.042 176.533 176.600 -0.042 0.000 1.057 369 E CA 0.007 56.404 56.400 -0.005 0.000 0.866 369 E CB 0.978 30.802 29.700 0.207 0.000 0.916 369 E HN 0.009 nan 8.360 nan 0.000 0.500 370 V N 1.768 121.416 119.914 -0.443 0.000 2.370 370 V HA 0.288 4.408 4.120 0.000 0.000 0.279 370 V C -0.548 175.162 176.094 -0.641 0.000 1.029 370 V CA -0.371 61.722 62.300 -0.344 0.000 0.870 370 V CB 0.305 31.931 31.823 -0.328 0.000 0.984 370 V HN -0.002 nan 8.190 nan 0.000 0.451 371 F N 1.833 121.751 119.950 -0.053 0.000 2.563 371 F HA 0.573 5.100 4.527 0.000 0.000 0.316 371 F C 0.462 176.242 175.800 -0.035 0.000 1.076 371 F CA -0.916 57.041 58.000 -0.072 0.000 0.921 371 F CB 1.656 40.611 39.000 -0.076 0.000 1.209 371 F HN 0.336 nan 8.300 nan 0.000 0.462 372 E N 2.281 122.564 120.200 0.138 0.000 2.349 372 E HA 0.131 4.481 4.350 0.000 0.000 0.265 372 E C 1.162 177.813 176.600 0.085 0.000 1.064 372 E CA -0.306 56.143 56.400 0.081 0.000 0.886 372 E CB 1.309 31.032 29.700 0.038 0.000 1.036 372 E HN 0.774 nan 8.360 nan 0.000 0.413 373 L N 2.342 123.595 121.223 0.051 0.000 1.991 373 L HA -0.343 3.997 4.340 0.000 0.000 0.221 373 L C 2.272 179.162 176.870 0.034 0.000 1.079 373 L CA 2.561 57.430 54.840 0.049 0.000 0.778 373 L CB -0.268 41.773 42.059 -0.029 0.000 0.893 373 L HN 0.693 nan 8.230 nan 0.000 0.437 374 E N 0.057 120.262 120.200 0.008 0.000 2.219 374 E HA -0.310 4.040 4.350 0.000 0.000 0.198 374 E C 1.542 178.147 176.600 0.009 0.000 0.998 374 E CA 1.621 58.025 56.400 0.007 0.000 0.818 374 E CB -0.506 29.194 29.700 -0.000 0.000 0.741 374 E HN 0.868 nan 8.360 nan 0.000 0.477 375 E N 0.071 120.284 120.200 0.022 0.000 2.498 375 E HA 0.157 4.507 4.350 0.000 0.000 0.203 375 E C 1.590 178.138 176.600 -0.085 0.000 1.013 375 E CA -0.075 56.328 56.400 0.006 0.000 0.927 375 E CB 0.299 30.047 29.700 0.080 0.000 1.012 375 E HN 0.453 nan 8.360 nan 0.000 0.482 376 I N -0.369 120.142 120.570 -0.099 0.000 4.779 376 I HA 0.106 4.276 4.170 0.000 0.000 0.339 376 I C 1.192 177.163 176.117 -0.242 0.000 1.293 376 I CA -0.040 61.103 61.300 -0.261 0.000 1.324 376 I CB 0.560 38.383 38.000 -0.294 0.000 1.424 376 I HN -0.047 nan 8.210 nan 0.000 0.489 377 N N 1.321 120.001 118.700 -0.032 0.000 2.205 377 N HA -0.186 4.554 4.740 0.000 0.000 0.186 377 N C 1.825 177.422 175.510 0.146 0.000 1.015 377 N CA 2.017 55.167 53.050 0.168 0.000 0.862 377 N CB 0.005 38.596 38.487 0.173 0.000 0.986 377 N HN 0.481 nan 8.380 nan 0.000 0.429 378 S N -2.277 113.429 115.700 0.010 0.000 2.603 378 S HA 0.146 4.616 4.470 0.000 0.000 0.220 378 S C 1.536 176.108 174.600 -0.047 0.000 0.967 378 S CA 0.189 58.392 58.200 0.005 0.000 0.920 378 S CB 0.030 63.218 63.200 -0.020 0.000 0.773 378 S HN 0.094 nan 8.310 nan 0.000 0.529 379 S N 0.631 116.236 115.700 -0.158 0.000 2.524 379 S HA 0.335 4.805 4.470 0.000 0.000 0.216 379 S C 0.864 175.340 174.600 -0.207 0.000 0.987 379 S CA -0.228 57.835 58.200 -0.229 0.000 0.909 379 S CB -0.438 62.541 63.200 -0.370 0.000 0.781 379 S HN 0.587 nan 8.310 nan 0.000 0.521 380 F N 2.981 122.893 119.950 -0.063 0.000 2.171 380 F HA -0.209 4.318 4.527 0.000 0.000 0.300 380 F C 2.718 178.492 175.800 -0.043 0.000 1.090 380 F CA 1.290 59.260 58.000 -0.051 0.000 1.293 380 F CB -0.450 38.528 39.000 -0.036 0.000 1.013 380 F HN 0.326 nan 8.300 nan 0.000 0.486 381 Q N -0.037 119.844 119.800 0.135 0.000 2.170 381 Q HA -0.194 4.146 4.340 0.000 0.000 0.203 381 Q C 1.627 177.643 176.000 0.027 0.000 0.976 381 Q CA 1.839 57.683 55.803 0.068 0.000 0.858 381 Q CB -1.063 27.701 28.738 0.043 0.000 0.907 381 Q HN 0.425 nan 8.270 nan 0.000 0.433 382 T N -2.457 112.094 114.554 -0.006 0.000 3.144 382 T HA 0.541 4.891 4.350 0.000 0.000 0.249 382 T C 0.435 175.113 174.700 -0.037 0.000 1.089 382 T CA -0.082 62.000 62.100 -0.031 0.000 0.989 382 T CB 0.405 69.238 68.868 -0.058 0.000 0.992 382 T HN 0.387 nan 8.240 nan 0.000 0.540 383 A N 0.899 123.710 122.820 -0.015 0.000 2.292 383 A HA 0.546 4.866 4.320 0.000 0.000 0.319 383 A C 0.787 178.376 177.584 0.009 0.000 1.206 383 A CA -0.718 51.309 52.037 -0.016 0.000 0.835 383 A CB 0.771 19.765 19.000 -0.009 0.000 1.164 383 A HN 0.237 nan 8.150 nan 0.000 0.505 384 D N 0.721 121.114 120.400 -0.012 0.000 2.149 384 D HA 0.011 4.651 4.640 0.000 0.000 0.201 384 D C 0.275 176.578 176.300 0.005 0.000 0.972 384 D CA 1.675 55.670 54.000 -0.008 0.000 0.835 384 D CB 0.140 40.923 40.800 -0.029 0.000 0.966 384 D HN 0.268 nan 8.370 nan 0.000 0.476 385 V N 0.020 119.939 119.914 0.008 0.000 2.841 385 V HA 0.608 4.729 4.120 0.000 0.000 0.310 385 V C -0.787 175.342 176.094 0.058 0.000 1.090 385 V CA -1.178 61.137 62.300 0.024 0.000 0.930 385 V CB 2.144 33.975 31.823 0.012 0.000 1.014 385 V HN 0.060 nan 8.190 nan 0.000 0.425 386 A N 3.672 126.529 122.820 0.061 0.000 2.293 386 A HA 0.740 5.060 4.320 0.000 0.000 0.312 386 A C -1.063 176.538 177.584 0.027 0.000 1.309 386 A CA -0.320 51.772 52.037 0.092 0.000 0.839 386 A CB 0.275 19.300 19.000 0.041 0.000 1.155 386 A HN 0.778 nan 8.150 nan 0.000 0.501 387 F N 4.423 124.318 119.950 -0.091 0.000 2.377 387 F HA 0.438 4.965 4.527 0.000 0.000 0.360 387 F C -0.234 175.493 175.800 -0.122 0.000 1.147 387 F CA -0.488 57.441 58.000 -0.120 0.000 1.170 387 F CB 0.863 39.805 39.000 -0.096 0.000 1.339 387 F HN 0.259 nan 8.300 nan 0.000 0.552 388 V N 8.765 128.371 119.914 -0.513 0.000 2.339 388 V HA 0.201 4.321 4.120 0.000 0.000 0.261 388 V C 0.212 176.019 176.094 -0.477 0.000 1.058 388 V CA -0.522 61.514 62.300 -0.440 0.000 0.897 388 V CB 0.846 32.279 31.823 -0.651 0.000 1.052 388 V HN 0.653 nan 8.190 nan 0.000 0.480 389 I N 4.766 125.122 120.570 -0.356 0.000 2.330 389 I HA 0.615 4.785 4.170 0.000 0.000 0.286 389 I C 1.083 177.148 176.117 -0.086 0.000 1.025 389 I CA 0.311 61.437 61.300 -0.290 0.000 1.197 389 I CB 0.619 38.490 38.000 -0.215 0.000 1.358 389 I HN 0.820 nan 8.210 nan 0.000 0.467 390 G N 4.784 113.556 108.800 -0.048 0.000 2.153 390 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 390 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 390 G C 0.099 175.046 174.900 0.079 0.000 0.994 390 G CA 0.244 45.351 45.100 0.011 0.000 0.698 390 G HN 1.097 nan 8.290 nan 0.000 0.521 391 A N -0.984 121.901 122.820 0.109 0.000 2.337 391 A HA 0.890 5.210 4.320 0.000 0.000 0.331 391 A C 0.460 178.188 177.584 0.240 0.000 1.137 391 A CA 0.358 52.484 52.037 0.148 0.000 0.807 391 A CB 1.603 20.671 19.000 0.113 0.000 1.250 391 A HN 0.531 nan 8.150 nan 0.000 0.468 392 N N -0.560 118.246 118.700 0.178 0.000 3.005 392 N HA -0.037 4.703 4.740 0.000 0.000 0.323 392 N C 0.467 176.002 175.510 0.042 0.000 0.902 392 N CA 0.676 53.818 53.050 0.154 0.000 1.500 392 N CB -0.343 38.227 38.487 0.139 0.000 0.988 392 N HN 0.449 nan 8.380 nan 0.000 1.422 393 D N 1.121 121.526 120.400 0.009 0.000 2.172 393 D HA -0.128 4.512 4.640 0.000 0.000 0.196 393 D C 1.730 177.971 176.300 -0.099 0.000 0.999 393 D CA 1.846 55.822 54.000 -0.041 0.000 0.856 393 D CB -0.309 40.481 40.800 -0.017 0.000 0.934 393 D HN 0.392 nan 8.370 nan 0.000 0.453 394 V N -1.157 118.675 119.914 -0.137 0.000 3.444 394 V HA 0.013 4.133 4.120 0.000 0.000 0.271 394 V C 1.631 177.686 176.094 -0.065 0.000 1.188 394 V CA 1.674 63.811 62.300 -0.272 0.000 1.168 394 V CB -0.917 30.712 31.823 -0.323 0.000 0.810 394 V HN 0.243 nan 8.190 nan 0.000 0.500 395 T N -4.097 110.449 114.554 -0.013 0.000 3.003 395 T HA 0.245 4.595 4.350 0.000 0.000 0.261 395 T C 0.616 175.299 174.700 -0.027 0.000 1.003 395 T CA -0.022 62.081 62.100 0.006 0.000 0.917 395 T CB -0.233 68.699 68.868 0.106 0.000 1.084 395 T HN 0.394 nan 8.240 nan 0.000 0.522 396 N N 2.580 121.244 118.700 -0.059 0.000 2.422 396 N HA 0.380 5.120 4.740 0.000 0.000 0.266 396 N C -2.222 173.253 175.510 -0.059 0.000 1.007 396 N CA -2.319 50.675 53.050 -0.095 0.000 0.941 396 N CB 2.044 40.446 38.487 -0.142 0.000 1.115 396 N HN -0.052 nan 8.380 nan 0.000 0.492 397 P HA 0.020 nan 4.420 nan 0.000 0.219 397 P C 0.464 177.750 177.300 -0.024 0.000 1.150 397 P CA 0.858 63.941 63.100 -0.029 0.000 0.814 397 P CB 0.272 31.956 31.700 -0.027 0.000 0.787 398 A N -0.442 122.356 122.820 -0.037 0.000 2.235 398 A HA 0.188 4.508 4.320 0.000 0.000 0.208 398 A C 2.045 179.621 177.584 -0.012 0.000 1.172 398 A CA 1.227 53.250 52.037 -0.024 0.000 0.786 398 A CB -1.143 17.834 19.000 -0.039 0.000 0.804 398 A HN 0.180 nan 8.150 nan 0.000 0.479 399 A N 0.491 123.302 122.820 -0.015 0.000 2.030 399 A HA 0.085 4.405 4.320 0.000 0.000 0.215 399 A C 1.525 179.138 177.584 0.049 0.000 1.164 399 A CA 1.204 53.245 52.037 0.006 0.000 0.697 399 A CB -0.139 18.852 19.000 -0.016 0.000 0.827 399 A HN 0.430 nan 8.150 nan 0.000 0.457 400 K N 0.694 121.121 120.400 0.045 0.000 2.827 400 K HA 0.160 4.480 4.320 0.000 0.000 0.222 400 K C 0.558 177.227 176.600 0.114 0.000 1.114 400 K CA 0.799 57.132 56.287 0.076 0.000 1.206 400 K CB -0.849 31.661 32.500 0.017 0.000 1.035 400 K HN 0.265 nan 8.250 nan 0.000 0.464 401 T N -4.056 110.590 114.554 0.154 0.000 3.015 401 T HA 0.024 4.374 4.350 0.000 0.000 0.250 401 T C 0.241 175.113 174.700 0.287 0.000 1.057 401 T CA -0.275 61.942 62.100 0.195 0.000 1.066 401 T CB -0.172 68.754 68.868 0.098 0.000 0.959 401 T HN 0.223 nan 8.240 nan 0.000 0.488 402 D N 3.536 124.067 120.400 0.218 0.000 2.317 402 D HA 0.223 4.863 4.640 0.000 0.000 0.252 402 D C -1.318 174.924 176.300 -0.095 0.000 1.174 402 D CA -2.555 51.486 54.000 0.068 0.000 0.866 402 D CB 1.889 42.713 40.800 0.040 0.000 1.127 402 D HN 0.061 nan 8.370 nan 0.000 0.467 403 P HA -0.087 nan 4.420 nan 0.000 0.229 403 P C 0.765 177.774 177.300 -0.485 0.000 1.160 403 P CA 0.529 62.897 63.100 -1.222 0.000 0.777 403 P CB 0.200 31.357 31.700 -0.906 0.000 0.814 404 S N -2.135 113.433 115.700 -0.219 0.000 2.575 404 S HA 0.100 4.571 4.470 0.000 0.000 0.215 404 S C 1.026 175.635 174.600 0.014 0.000 0.966 404 S CA -0.322 57.827 58.200 -0.085 0.000 0.911 404 S CB -0.614 62.552 63.200 -0.057 0.000 0.780 404 S HN 0.051 nan 8.310 nan 0.000 0.514 405 S N 1.721 117.454 115.700 0.055 0.000 2.616 405 S HA 0.505 4.975 4.470 0.000 0.000 0.277 405 S C -2.008 172.673 174.600 0.136 0.000 1.234 405 S CA -1.514 56.778 58.200 0.154 0.000 1.028 405 S CB 1.029 64.346 63.200 0.195 0.000 0.988 405 S HN 0.041 nan 8.310 nan 0.000 0.522 406 P HA 0.071 nan 4.420 nan 0.000 0.222 406 P C 0.954 178.315 177.300 0.102 0.000 1.147 406 P CA 0.669 63.805 63.100 0.059 0.000 0.790 406 P CB 0.098 31.780 31.700 -0.031 0.000 0.780 407 I N -2.665 117.975 120.570 0.117 0.000 3.793 407 I HA 0.034 4.204 4.170 0.000 0.000 0.315 407 I C 0.243 176.455 176.117 0.158 0.000 1.275 407 I CA -0.581 60.798 61.300 0.132 0.000 1.214 407 I CB -0.075 37.962 38.000 0.062 0.000 1.018 407 I HN -0.164 nan 8.210 nan 0.000 0.439 408 Y N 2.175 122.507 120.300 0.054 0.000 2.865 408 Y HA 0.106 4.657 4.550 0.000 0.000 0.338 408 Y C 1.377 177.303 175.900 0.044 0.000 1.269 408 Y CA 0.750 58.877 58.100 0.044 0.000 1.585 408 Y CB -0.045 38.437 38.460 0.037 0.000 1.224 408 Y HN 0.349 nan 8.280 nan 0.000 0.554 409 G N 5.136 113.621 108.800 -0.525 0.000 2.166 409 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 409 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 409 G C 0.175 174.974 174.900 -0.169 0.000 0.986 409 G CA 0.431 45.255 45.100 -0.460 0.000 0.683 409 G HN 0.635 nan 8.290 nan 0.000 0.527 410 M N 1.192 120.762 119.600 -0.051 0.000 2.359 410 M HA 0.393 4.873 4.480 0.000 0.000 0.322 410 M C -1.403 174.924 176.300 0.044 0.000 1.166 410 M CA -1.898 53.413 55.300 0.019 0.000 1.067 410 M CB 0.790 33.456 32.600 0.111 0.000 1.523 410 M HN -0.017 nan 8.290 nan 0.000 0.467 411 P HA 0.307 nan 4.420 nan 0.000 0.274 411 P C -1.143 176.237 177.300 0.133 0.000 1.260 411 P CA -0.135 62.989 63.100 0.039 0.000 0.793 411 P CB 0.839 32.541 31.700 0.004 0.000 1.048 412 I N -0.824 119.814 120.570 0.113 0.000 2.892 412 I HA 0.271 4.441 4.170 0.000 0.000 0.306 412 I C -0.238 175.951 176.117 0.119 0.000 1.078 412 I CA -1.228 60.164 61.300 0.154 0.000 1.032 412 I CB 1.607 39.644 38.000 0.062 0.000 1.229 412 I HN 0.167 nan 8.210 nan 0.000 0.435 413 L N 4.432 125.727 121.223 0.120 0.000 2.313 413 L HA 0.240 4.581 4.340 0.000 0.000 0.282 413 L C -0.343 176.391 176.870 -0.227 0.000 1.092 413 L CA -0.258 54.597 54.840 0.026 0.000 0.831 413 L CB 0.086 42.183 42.059 0.063 0.000 1.159 413 L HN 0.432 nan 8.230 nan 0.000 0.442 414 D N 3.632 123.873 120.400 -0.266 0.000 2.688 414 D HA 0.007 4.647 4.640 0.000 0.000 0.228 414 D C 1.485 177.364 176.300 -0.702 0.000 1.116 414 D CA 0.094 53.912 54.000 -0.304 0.000 1.023 414 D CB 0.800 41.560 40.800 -0.066 0.000 1.100 414 D HN 0.453 nan 8.370 nan 0.000 0.487 415 V N -0.693 118.729 119.914 -0.820 0.000 2.626 415 V HA -0.257 3.863 4.120 0.000 0.000 0.252 415 V C 1.716 177.609 176.094 -0.335 0.000 1.067 415 V CA 1.175 62.975 62.300 -0.834 0.000 1.081 415 V CB -0.548 30.938 31.823 -0.563 0.000 0.686 415 V HN 0.106 nan 8.190 nan 0.000 0.468 416 E N 1.021 121.102 120.200 -0.197 0.000 2.118 416 E HA -0.206 4.144 4.350 0.000 0.000 0.195 416 E C 1.970 178.549 176.600 -0.035 0.000 0.992 416 E CA 1.370 57.727 56.400 -0.072 0.000 0.804 416 E CB -0.513 29.167 29.700 -0.034 0.000 0.741 416 E HN 0.468 nan 8.360 nan 0.000 0.458 417 K N 0.676 121.057 120.400 -0.032 0.000 2.360 417 K HA 0.006 4.326 4.320 0.000 0.000 0.201 417 K C 0.419 177.057 176.600 0.065 0.000 1.046 417 K CA 0.841 57.149 56.287 0.035 0.000 0.940 417 K CB -0.329 32.221 32.500 0.083 0.000 0.748 417 K HN 0.214 nan 8.250 nan 0.000 0.465 418 A N -0.695 122.165 122.820 0.068 0.000 2.304 418 A HA 0.510 4.830 4.320 0.000 0.000 0.271 418 A C 1.670 179.277 177.584 0.039 0.000 1.091 418 A CA 0.015 52.101 52.037 0.082 0.000 0.812 418 A CB 0.366 19.440 19.000 0.125 0.000 1.056 418 A HN 0.262 nan 8.150 nan 0.000 0.489 419 G N 0.163 108.982 108.800 0.032 0.000 2.491 419 G HA2 0.065 4.025 3.960 0.000 0.000 0.218 419 G HA3 0.065 4.025 3.960 0.000 0.000 0.218 419 G C 0.621 175.535 174.900 0.023 0.000 1.180 419 G CA 1.705 46.819 45.100 0.022 0.000 0.774 419 G HN 0.824 nan 8.290 nan 0.000 0.562 420 T N -0.833 113.733 114.554 0.020 0.000 2.893 420 T HA 0.537 4.887 4.350 0.000 0.000 0.293 420 T C -1.114 173.582 174.700 -0.006 0.000 1.027 420 T CA -0.492 61.618 62.100 0.017 0.000 0.988 420 T CB 2.850 71.733 68.868 0.024 0.000 1.043 420 T HN -0.026 nan 8.240 nan 0.000 0.461 421 V N 3.855 123.753 119.914 -0.027 0.000 2.378 421 V HA 0.438 4.558 4.120 0.000 0.000 0.288 421 V C -1.015 174.988 176.094 -0.152 0.000 1.016 421 V CA -0.786 61.438 62.300 -0.126 0.000 0.840 421 V CB 1.272 33.013 31.823 -0.136 0.000 0.994 421 V HN 0.594 nan 8.190 nan 0.000 0.431 422 L N 5.689 126.781 121.223 -0.218 0.000 2.282 422 L HA 0.585 4.925 4.340 0.000 0.000 0.288 422 L C -0.593 176.016 176.870 -0.434 0.000 1.033 422 L CA -0.185 54.539 54.840 -0.193 0.000 0.807 422 L CB 1.045 43.091 42.059 -0.023 0.000 1.209 422 L HN 0.424 nan 8.230 nan 0.000 0.423 423 F N 4.414 124.211 119.950 -0.255 0.000 2.402 423 F HA 0.501 5.028 4.527 0.000 0.000 0.355 423 F C 0.264 175.831 175.800 -0.389 0.000 1.123 423 F CA -0.406 57.404 58.000 -0.316 0.000 1.021 423 F CB 1.258 40.058 39.000 -0.332 0.000 1.160 423 F HN 0.222 nan 8.300 nan 0.000 0.451 424 I N 6.063 126.508 120.570 -0.209 0.000 2.321 424 I HA 0.405 4.575 4.170 0.000 0.000 0.291 424 I C -0.556 175.498 176.117 -0.105 0.000 0.998 424 I CA -0.465 60.715 61.300 -0.200 0.000 1.227 424 I CB 1.110 38.959 38.000 -0.251 0.000 1.368 424 I HN 0.623 nan 8.210 nan 0.000 0.466 425 K N 4.702 125.053 120.400 -0.083 0.000 2.658 425 K HA 0.488 4.808 4.320 0.000 0.000 0.293 425 K C -0.467 176.176 176.600 0.070 0.000 1.026 425 K CA -0.979 55.299 56.287 -0.015 0.000 0.871 425 K CB 1.475 33.952 32.500 -0.038 0.000 1.524 425 K HN 0.284 nan 8.250 nan 0.000 0.400 426 R N 0.194 120.743 120.500 0.081 0.000 2.153 426 R HA 0.016 4.356 4.340 0.000 0.000 0.218 426 R C 0.800 177.177 176.300 0.128 0.000 1.072 426 R CA 1.701 57.863 56.100 0.104 0.000 0.990 426 R CB -0.028 30.300 30.300 0.047 0.000 0.889 426 R HN 0.796 nan 8.270 nan 0.000 0.452 427 S N -1.930 113.834 115.700 0.105 0.000 3.287 427 S HA 0.262 4.732 4.470 0.000 0.000 0.324 427 S C 0.129 174.719 174.600 -0.017 0.000 1.205 427 S CA -0.885 57.267 58.200 -0.079 0.000 1.020 427 S CB 0.736 63.857 63.200 -0.132 0.000 1.398 427 S HN -0.162 nan 8.310 nan 0.000 0.679 428 M N 1.329 120.847 119.600 -0.136 0.000 2.419 428 M HA 0.435 4.915 4.480 0.000 0.000 0.252 428 M C 0.816 177.126 176.300 0.017 0.000 1.143 428 M CA -0.152 55.088 55.300 -0.100 0.000 0.985 428 M CB -0.816 31.723 32.600 -0.102 0.000 1.489 428 M HN 0.804 nan 8.290 nan 0.000 0.484 429 A N 1.441 124.267 122.820 0.009 0.000 2.466 429 A HA 0.314 4.634 4.320 0.000 0.000 0.238 429 A C 0.981 178.616 177.584 0.086 0.000 1.074 429 A CA 0.025 52.087 52.037 0.041 0.000 0.774 429 A CB 0.158 19.176 19.000 0.030 0.000 1.015 429 A HN 0.538 nan 8.150 nan 0.000 0.498 430 S N 1.057 116.797 115.700 0.067 0.000 2.640 430 S HA 0.639 5.109 4.470 0.000 0.000 0.262 430 S C 0.690 175.328 174.600 0.064 0.000 1.232 430 S CA -0.186 58.050 58.200 0.059 0.000 0.988 430 S CB 0.670 63.880 63.200 0.016 0.000 1.034 430 S HN 1.414 nan 8.310 nan 0.000 0.569 431 G N -1.199 107.632 108.800 0.051 0.000 2.857 431 G HA2 0.381 4.341 3.960 0.000 0.000 0.217 431 G HA3 0.381 4.341 3.960 0.000 0.000 0.217 431 G C 0.174 175.105 174.900 0.053 0.000 1.357 431 G CA -0.537 44.608 45.100 0.075 0.000 1.033 431 G HN 0.781 nan 8.290 nan 0.000 0.571 432 Y N 0.733 120.989 120.300 -0.073 0.000 2.151 432 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 432 Y C 2.866 178.731 175.900 -0.059 0.000 1.166 432 Y CA 2.684 60.725 58.100 -0.098 0.000 1.163 432 Y CB -0.260 38.116 38.460 -0.140 0.000 0.974 432 Y HN 0.324 nan 8.280 nan 0.000 0.511 433 A N -0.170 122.689 122.820 0.064 0.000 2.070 433 A HA 0.073 4.394 4.320 0.000 0.000 0.220 433 A C 2.033 179.572 177.584 -0.076 0.000 1.159 433 A CA 1.334 53.367 52.037 -0.006 0.000 0.656 433 A CB -1.573 17.454 19.000 0.045 0.000 0.800 433 A HN 1.095 nan 8.150 nan 0.000 0.453 434 G N -1.361 107.396 108.800 -0.072 0.000 2.179 434 G HA2 -0.105 3.855 3.960 0.000 0.000 0.257 434 G HA3 -0.105 3.855 3.960 0.000 0.000 0.257 434 G C 0.287 175.163 174.900 -0.040 0.000 1.010 434 G CA 0.819 45.880 45.100 -0.064 0.000 0.736 434 G HN 1.833 nan 8.290 nan 0.000 0.513 435 V N -2.981 116.912 119.914 -0.036 0.000 2.815 435 V HA 0.898 5.018 4.120 0.000 0.000 0.314 435 V C 0.284 176.343 176.094 -0.059 0.000 1.064 435 V CA -1.206 61.072 62.300 -0.037 0.000 0.952 435 V CB 2.050 33.851 31.823 -0.036 0.000 1.020 435 V HN 0.414 nan 8.190 nan 0.000 0.439 436 E N 2.909 123.080 120.200 -0.049 0.000 2.398 436 E HA 0.175 4.525 4.350 0.000 0.000 0.263 436 E C -0.369 176.100 176.600 -0.219 0.000 1.046 436 E CA 0.311 56.664 56.400 -0.078 0.000 0.908 436 E CB 0.642 30.358 29.700 0.026 0.000 0.963 436 E HN 0.843 nan 8.360 nan 0.000 0.431 437 N N 3.323 121.719 118.700 -0.506 0.000 2.476 437 N HA 0.068 4.808 4.740 0.000 0.000 0.257 437 N C -0.322 174.707 175.510 -0.802 0.000 0.970 437 N CA -0.097 52.468 53.050 -0.807 0.000 0.938 437 N CB 0.824 38.395 38.487 -1.526 0.000 1.144 437 N HN 0.564 nan 8.380 nan 0.000 0.500 438 E N 2.188 122.181 120.200 -0.346 0.000 2.418 438 E HA -0.088 4.262 4.350 0.000 0.000 0.197 438 E C 1.033 177.539 176.600 -0.157 0.000 1.026 438 E CA 0.348 56.700 56.400 -0.081 0.000 0.862 438 E CB 0.314 30.068 29.700 0.090 0.000 0.799 438 E HN 0.464 nan 8.360 nan 0.000 0.518 439 L N -0.002 121.039 121.223 -0.303 0.000 2.275 439 L HA -0.128 4.212 4.340 0.000 0.000 0.215 439 L C 1.502 178.360 176.870 -0.020 0.000 1.119 439 L CA 1.220 56.002 54.840 -0.097 0.000 0.790 439 L CB -0.368 41.691 42.059 -0.001 0.000 0.919 439 L HN 0.134 nan 8.230 nan 0.000 0.443 440 F N -1.868 117.778 119.950 -0.506 0.000 2.641 440 F HA -0.084 4.443 4.527 0.000 0.000 0.298 440 F C 1.692 177.200 175.800 -0.487 0.000 1.146 440 F CA 0.364 57.980 58.000 -0.640 0.000 1.464 440 F CB -0.927 37.495 39.000 -0.963 0.000 1.101 440 F HN 0.067 nan 8.300 nan 0.000 0.585 441 F N -1.196 118.879 119.950 0.209 0.000 2.724 441 F HA 0.252 4.779 4.527 0.000 0.000 0.306 441 F C 1.374 177.249 175.800 0.124 0.000 1.100 441 F CA -0.902 57.197 58.000 0.166 0.000 1.255 441 F CB -0.593 38.478 39.000 0.118 0.000 1.072 441 F HN -0.377 nan 8.300 nan 0.000 0.589 442 R N 1.336 121.978 120.500 0.237 0.000 2.817 442 R HA -0.050 4.290 4.340 0.000 0.000 0.264 442 R C 1.294 177.684 176.300 0.150 0.000 1.009 442 R CA -0.018 56.182 56.100 0.167 0.000 1.133 442 R CB 0.267 30.641 30.300 0.123 0.000 1.013 442 R HN 0.077 nan 8.270 nan 0.000 0.453 443 N N 1.564 120.332 118.700 0.112 0.000 2.166 443 N HA -0.152 4.588 4.740 0.000 0.000 0.186 443 N C 0.771 176.332 175.510 0.085 0.000 1.019 443 N CA 1.232 54.338 53.050 0.094 0.000 0.856 443 N CB -0.162 38.367 38.487 0.070 0.000 0.993 443 N HN 0.557 nan 8.380 nan 0.000 0.426 444 N N -0.127 118.620 118.700 0.078 0.000 2.322 444 N HA -0.001 4.739 4.740 0.000 0.000 0.216 444 N C -0.756 174.797 175.510 0.073 0.000 1.144 444 N CA 0.057 53.146 53.050 0.064 0.000 0.830 444 N CB -0.189 38.326 38.487 0.047 0.000 1.034 444 N HN -0.197 nan 8.380 nan 0.000 0.484 445 T N 1.395 116.013 114.554 0.106 0.000 2.779 445 T HA 0.375 4.725 4.350 0.000 0.000 0.280 445 T C -0.534 174.237 174.700 0.119 0.000 0.987 445 T CA -0.602 61.582 62.100 0.139 0.000 0.966 445 T CB 1.589 70.592 68.868 0.226 0.000 0.933 445 T HN 0.226 nan 8.240 nan 0.000 0.442 446 M N 4.907 124.555 119.600 0.080 0.000 2.253 446 M HA 0.531 5.011 4.480 0.000 0.000 0.314 446 M C -1.263 175.008 176.300 -0.048 0.000 1.019 446 M CA -0.889 54.428 55.300 0.029 0.000 0.932 446 M CB 1.074 33.684 32.600 0.017 0.000 1.606 446 M HN 0.343 nan 8.290 nan 0.000 0.430 447 M N 6.310 125.807 119.600 -0.172 0.000 2.188 447 M HA 0.393 4.873 4.480 0.000 0.000 0.357 447 M C -1.111 174.820 176.300 -0.614 0.000 1.204 447 M CA -0.222 54.759 55.300 -0.531 0.000 1.095 447 M CB 0.618 32.641 32.600 -0.961 0.000 1.604 447 M HN 0.683 nan 8.290 nan 0.000 0.464 448 L N 4.643 125.533 121.223 -0.554 0.000 2.356 448 L HA 0.421 4.761 4.340 0.000 0.000 0.264 448 L C -0.919 175.744 176.870 -0.345 0.000 1.029 448 L CA -0.425 54.214 54.840 -0.335 0.000 0.897 448 L CB 0.120 42.093 42.059 -0.144 0.000 1.256 448 L HN 0.438 nan 8.230 nan 0.000 0.444 449 F N 1.868 121.798 119.950 -0.032 0.000 2.472 449 F HA 0.628 5.155 4.527 0.000 0.000 0.364 449 F C 1.157 176.944 175.800 -0.020 0.000 1.090 449 F CA -0.204 57.769 58.000 -0.045 0.000 1.188 449 F CB 1.040 40.017 39.000 -0.038 0.000 1.105 449 F HN 0.489 nan 8.300 nan 0.000 0.536 450 G N 2.479 111.372 108.800 0.155 0.000 2.336 450 G HA2 0.197 4.158 3.960 0.000 0.000 0.300 450 G HA3 0.197 4.158 3.960 0.000 0.000 0.300 450 G C -1.959 172.973 174.900 0.053 0.000 1.375 450 G CA -1.295 43.859 45.100 0.091 0.000 0.885 450 G HN 0.596 nan 8.290 nan 0.000 0.599 451 D N -0.017 120.407 120.400 0.041 0.000 2.455 451 D HA 0.484 5.125 4.640 0.000 0.000 0.241 451 D C 1.605 177.917 176.300 0.021 0.000 1.138 451 D CA 0.873 54.888 54.000 0.024 0.000 0.877 451 D CB 1.345 42.158 40.800 0.022 0.000 1.187 451 D HN 0.799 nan 8.370 nan 0.000 0.451 452 A N 4.284 127.107 122.820 0.005 0.000 1.940 452 A HA -0.223 4.097 4.320 0.000 0.000 0.219 452 A C 1.982 179.587 177.584 0.036 0.000 1.176 452 A CA 1.676 53.717 52.037 0.006 0.000 0.631 452 A CB -0.491 18.498 19.000 -0.018 0.000 0.814 452 A HN 0.720 nan 8.150 nan 0.000 0.446 453 K N -0.910 119.509 120.400 0.031 0.000 2.044 453 K HA -0.088 4.233 4.320 0.000 0.000 0.204 453 K C 2.205 178.836 176.600 0.052 0.000 1.049 453 K CA 1.024 57.339 56.287 0.046 0.000 0.945 453 K CB -0.149 32.375 32.500 0.039 0.000 0.724 453 K HN 0.165 nan 8.250 nan 0.000 0.440 454 K N 1.069 121.495 120.400 0.043 0.000 1.991 454 K HA -0.182 4.138 4.320 0.000 0.000 0.212 454 K C 2.115 178.747 176.600 0.053 0.000 1.049 454 K CA 1.822 58.135 56.287 0.043 0.000 0.932 454 K CB -0.402 32.120 32.500 0.038 0.000 0.717 454 K HN 0.165 nan 8.250 nan 0.000 0.441 455 M N 0.886 120.520 119.600 0.057 0.000 2.108 455 M HA -0.144 4.336 4.480 0.000 0.000 0.261 455 M C 1.826 178.183 176.300 0.094 0.000 1.066 455 M CA 1.980 57.321 55.300 0.068 0.000 1.107 455 M CB -0.835 31.801 32.600 0.059 0.000 1.356 455 M HN 0.099 nan 8.290 nan 0.000 0.406 456 T N 0.160 114.782 114.554 0.113 0.000 2.788 456 T HA -0.129 4.221 4.350 0.000 0.000 0.268 456 T C 1.659 176.408 174.700 0.082 0.000 1.044 456 T CA 1.734 63.918 62.100 0.140 0.000 1.139 456 T CB -0.305 68.660 68.868 0.162 0.000 0.867 456 T HN 0.550 nan 8.240 nan 0.000 0.454 457 E N 0.926 121.166 120.200 0.067 0.000 2.106 457 E HA -0.125 4.225 4.350 0.000 0.000 0.192 457 E C 2.479 179.104 176.600 0.041 0.000 0.984 457 E CA 0.856 57.285 56.400 0.049 0.000 0.806 457 E CB -0.074 29.653 29.700 0.045 0.000 0.750 457 E HN 0.552 nan 8.360 nan 0.000 0.458 458 Q N 0.282 120.110 119.800 0.046 0.000 2.119 458 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 458 Q C 2.187 178.210 176.000 0.038 0.000 0.972 458 Q CA 0.968 56.795 55.803 0.040 0.000 0.847 458 Q CB 0.012 28.776 28.738 0.044 0.000 0.903 458 Q HN 0.331 nan 8.270 nan 0.000 0.433 459 I N -0.162 120.436 120.570 0.046 0.000 2.226 459 I HA -0.251 3.919 4.170 0.000 0.000 0.245 459 I C 2.089 178.210 176.117 0.006 0.000 1.100 459 I CA 0.806 62.126 61.300 0.032 0.000 1.374 459 I CB -0.226 37.800 38.000 0.043 0.000 1.057 459 I HN 0.059 nan 8.210 nan 0.000 0.413 460 V N 0.471 120.388 119.914 0.005 0.000 2.343 460 V HA -0.303 3.817 4.120 0.000 0.000 0.247 460 V C 2.413 178.509 176.094 0.003 0.000 1.051 460 V CA 1.812 64.109 62.300 -0.005 0.000 1.036 460 V CB -0.728 31.098 31.823 0.004 0.000 0.654 460 V HN 0.474 nan 8.190 nan 0.000 0.451 461 Q N -0.193 119.615 119.800 0.013 0.000 2.084 461 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 461 Q C 2.363 178.372 176.000 0.015 0.000 0.978 461 Q CA 1.719 57.530 55.803 0.014 0.000 0.844 461 Q CB -0.403 28.346 28.738 0.019 0.000 0.898 461 Q HN 0.668 nan 8.270 nan 0.000 0.426 462 A N 0.243 123.074 122.820 0.019 0.000 2.121 462 A HA -0.112 4.208 4.320 0.000 0.000 0.218 462 A C 1.897 179.495 177.584 0.023 0.000 1.154 462 A CA 0.983 53.034 52.037 0.025 0.000 0.679 462 A CB -0.306 18.714 19.000 0.033 0.000 0.795 462 A HN 0.295 nan 8.150 nan 0.000 0.458 463 M N -0.562 119.043 119.600 0.009 0.000 2.334 463 M HA 0.009 4.489 4.480 0.000 0.000 0.266 463 M C 0.317 176.616 176.300 -0.003 0.000 1.082 463 M CA 0.814 56.112 55.300 -0.003 0.000 1.141 463 M CB -0.119 32.465 32.600 -0.027 0.000 1.380 463 M HN 0.710 nan 8.290 nan 0.000 0.440 464 N N 0.000 118.700 118.700 0.000 0.000 1.763 464 N HA 0.000 4.740 4.740 0.000 0.000 0.220 464 N CA 0.000 53.050 53.050 0.000 0.000 0.885 464 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 464 N HN 0.000 nan 8.380 nan 0.000 0.667