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 1dk4_1_B DATA FIRST_RESID 301 DATA SEQUENCE MKWDEIGKNI AKEIEKEILP YFGRKDKSYV VGTSPSGDET EIFDKISEDI DATA SEQUENCE ALKYLKSLNV NIVSEELGVI DNSSEWTVVI DPIDGSFNFI NGIPFFAFCF DATA SEQUENCE GVFKNNEPYY GLTYEFLTKS FYEAYKGKGA YLNGRKIKVK DFNPNNIVIS DATA SEQUENCE YYPSKKIDLE KLRNKVKRVR IFGAFGLEMC YVAKGTLDAV FDVRPKVRAV DATA SEQUENCE DIASSYIICK EAGALITDEN GDELKFDLNA TDRLNIIVAN SKEMLDIILD DATA SEQUENCE LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.118 176.300 -0.304 0.000 1.140 301 M CA 0.000 55.166 55.300 -0.224 0.000 0.988 301 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 302 K N 0.569 120.827 120.400 -0.236 0.000 2.244 302 K HA 0.150 4.469 4.320 -0.001 0.000 0.242 302 K C 0.567 177.001 176.600 -0.277 0.000 1.082 302 K CA 0.430 56.573 56.287 -0.241 0.000 0.841 302 K CB 0.126 32.568 32.500 -0.098 0.000 1.129 302 K HN 0.800 nan 8.250 nan 0.000 0.516 303 W N 1.175 122.454 121.300 -0.035 0.000 2.408 303 W HA -0.168 4.491 4.660 -0.001 0.000 0.311 303 W C 2.051 178.427 176.519 -0.239 0.000 1.190 303 W CA 1.149 58.470 57.345 -0.040 0.000 1.321 303 W CB -0.340 29.153 29.460 0.055 0.000 1.143 303 W HN 0.734 nan 8.180 nan 0.000 0.501 304 D N 0.655 120.758 120.400 -0.495 0.000 2.228 304 D HA -0.247 4.392 4.640 -0.001 0.000 0.203 304 D C 1.326 177.479 176.300 -0.244 0.000 0.988 304 D CA 1.662 55.285 54.000 -0.628 0.000 0.864 304 D CB -0.876 39.490 40.800 -0.724 0.000 0.928 304 D HN 0.321 nan 8.370 nan 0.000 0.469 305 E N -0.483 119.610 120.200 -0.178 0.000 2.152 305 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 305 E C 2.210 178.743 176.600 -0.111 0.000 0.983 305 E CA 0.319 56.627 56.400 -0.153 0.000 0.818 305 E CB 0.035 29.648 29.700 -0.146 0.000 0.758 305 E HN 0.353 nan 8.360 nan 0.000 0.467 306 I N 0.574 121.105 120.570 -0.065 0.000 2.193 306 I HA -0.132 4.038 4.170 -0.001 0.000 0.240 306 I C 2.427 178.452 176.117 -0.153 0.000 1.084 306 I CA 1.210 62.500 61.300 -0.016 0.000 1.365 306 I CB -0.614 37.469 38.000 0.140 0.000 1.064 306 I HN 0.084 nan 8.210 nan 0.000 0.410 307 G N 0.758 109.363 108.800 -0.324 0.000 2.679 307 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.217 307 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.217 307 G C 1.682 176.507 174.900 -0.125 0.000 1.267 307 G CA 1.104 45.874 45.100 -0.550 0.000 0.799 307 G HN 0.293 nan 8.290 nan 0.000 0.606 308 K N 0.218 120.544 120.400 -0.123 0.000 2.173 308 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 308 K C 2.281 178.848 176.600 -0.054 0.000 1.046 308 K CA 1.319 57.491 56.287 -0.192 0.000 0.929 308 K CB -0.256 31.919 32.500 -0.543 0.000 0.720 308 K HN 0.495 nan 8.250 nan 0.000 0.453 309 N N 0.989 119.673 118.700 -0.027 0.000 2.109 309 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 309 N C 1.828 177.404 175.510 0.109 0.000 1.034 309 N CA 0.757 53.849 53.050 0.069 0.000 0.846 309 N CB 0.073 38.625 38.487 0.109 0.000 1.010 309 N HN 0.060 nan 8.380 nan 0.000 0.425 310 I N 1.379 121.986 120.570 0.061 0.000 2.315 310 I HA -0.263 3.906 4.170 -0.001 0.000 0.251 310 I C 2.493 178.455 176.117 -0.257 0.000 1.125 310 I CA 1.061 62.234 61.300 -0.212 0.000 1.392 310 I CB -0.620 37.251 38.000 -0.214 0.000 1.065 310 I HN 0.248 nan 8.210 nan 0.000 0.424 311 A N 1.358 124.131 122.820 -0.079 0.000 1.854 311 A HA -0.173 4.146 4.320 -0.001 0.000 0.214 311 A C 2.323 179.943 177.584 0.061 0.000 1.192 311 A CA 1.339 53.333 52.037 -0.071 0.000 0.611 311 A CB -0.424 18.698 19.000 0.203 0.000 0.832 311 A HN 0.307 nan 8.150 nan 0.000 0.442 312 K N -0.151 120.298 120.400 0.081 0.000 2.211 312 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 312 K C 1.975 178.634 176.600 0.098 0.000 1.047 312 K CA 1.262 57.622 56.287 0.122 0.000 0.935 312 K CB -0.079 32.482 32.500 0.101 0.000 0.728 312 K HN 0.542 nan 8.250 nan 0.000 0.452 313 E N 1.051 121.274 120.200 0.038 0.000 2.007 313 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 313 E C 2.071 178.664 176.600 -0.011 0.000 0.999 313 E CA 1.158 57.561 56.400 0.004 0.000 0.811 313 E CB -0.112 29.542 29.700 -0.078 0.000 0.762 313 E HN 0.245 nan 8.360 nan 0.000 0.450 314 I N 1.166 121.694 120.570 -0.070 0.000 2.145 314 I HA -0.345 3.824 4.170 -0.001 0.000 0.244 314 I C 2.649 178.794 176.117 0.047 0.000 1.075 314 I CA 1.405 62.669 61.300 -0.061 0.000 1.332 314 I CB -0.415 37.511 38.000 -0.124 0.000 1.033 314 I HN 0.262 nan 8.210 nan 0.000 0.410 315 E N 1.493 121.850 120.200 0.262 0.000 2.035 315 E HA -0.329 4.021 4.350 -0.001 0.000 0.204 315 E C 2.107 178.767 176.600 0.101 0.000 1.025 315 E CA 2.355 58.919 56.400 0.273 0.000 0.835 315 E CB -0.100 29.845 29.700 0.409 0.000 0.764 315 E HN 0.538 nan 8.360 nan 0.000 0.457 316 K N -0.098 120.362 120.400 0.101 0.000 2.360 316 K HA -0.139 4.180 4.320 -0.001 0.000 0.201 316 K C 1.607 178.243 176.600 0.060 0.000 1.046 316 K CA 1.462 57.796 56.287 0.078 0.000 0.945 316 K CB 0.173 32.717 32.500 0.073 0.000 0.750 316 K HN 0.034 nan 8.250 nan 0.000 0.464 317 E N 0.483 120.699 120.200 0.027 0.000 2.251 317 E HA 0.027 4.377 4.350 -0.001 0.000 0.194 317 E C 1.658 178.269 176.600 0.017 0.000 0.964 317 E CA 0.762 57.173 56.400 0.019 0.000 0.868 317 E CB 0.304 29.985 29.700 -0.032 0.000 0.828 317 E HN 0.630 nan 8.360 nan 0.000 0.481 318 I N -2.944 117.587 120.570 -0.064 0.000 4.288 318 I HA 0.123 4.292 4.170 -0.001 0.000 0.331 318 I C 1.803 178.001 176.117 0.136 0.000 1.322 318 I CA 0.022 61.273 61.300 -0.082 0.000 1.149 318 I CB -0.226 37.516 38.000 -0.430 0.000 1.112 318 I HN -0.139 nan 8.210 nan 0.000 0.403 319 L N 2.106 123.365 121.223 0.060 0.000 1.990 319 L HA -0.018 4.322 4.340 -0.001 0.000 0.213 319 L C -0.821 176.201 176.870 0.252 0.000 1.072 319 L CA 1.532 56.465 54.840 0.156 0.000 0.755 319 L CB -1.491 40.631 42.059 0.104 0.000 0.889 319 L HN 0.271 nan 8.230 nan 0.000 0.432 320 P HA -0.000 nan 4.420 nan 0.000 0.244 320 P C -0.882 176.544 177.300 0.209 0.000 1.769 320 P CA 0.792 63.989 63.100 0.161 0.000 1.102 320 P CB 0.044 31.811 31.700 0.111 0.000 1.937 321 Y N 0.011 120.314 120.300 0.005 0.000 2.792 321 Y HA 0.124 4.674 4.550 -0.000 0.000 0.327 321 Y C 0.548 176.122 175.900 -0.543 0.000 0.893 321 Y CA -0.558 57.480 58.100 -0.102 0.000 0.923 321 Y CB -0.497 38.061 38.460 0.163 0.000 1.416 321 Y HN 0.042 nan 8.280 nan 0.000 0.554 322 F N 1.901 121.577 119.950 -0.457 0.000 2.546 322 F HA 0.329 4.855 4.527 -0.000 0.000 0.388 322 F C 1.293 176.746 175.800 -0.578 0.000 1.051 322 F CA 1.533 59.041 58.000 -0.820 0.000 1.130 322 F CB 0.259 39.122 39.000 -0.228 0.000 1.044 322 F HN 0.388 nan 8.300 nan 0.000 0.553 323 G N 5.264 113.559 108.800 -0.843 0.000 2.267 323 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.257 323 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.257 323 G C 0.661 175.278 174.900 -0.471 0.000 0.998 323 G CA -0.028 44.658 45.100 -0.690 0.000 0.620 323 G HN 0.651 nan 8.290 nan 0.000 0.529 324 R N 1.082 121.328 120.500 -0.423 0.000 4.045 324 R HA 0.177 4.517 4.340 -0.001 0.000 0.174 324 R C 1.611 177.766 176.300 -0.242 0.000 1.805 324 R CA 0.377 56.295 56.100 -0.304 0.000 1.368 324 R CB -0.136 29.977 30.300 -0.313 0.000 1.362 324 R HN 0.439 nan 8.270 nan 0.000 0.777 325 K N 1.006 121.275 120.400 -0.219 0.000 2.228 325 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 325 K C 1.238 177.801 176.600 -0.062 0.000 1.045 325 K CA 1.808 58.012 56.287 -0.137 0.000 0.931 325 K CB 0.121 32.534 32.500 -0.144 0.000 0.727 325 K HN 0.544 nan 8.250 nan 0.000 0.458 326 D N -0.360 119.992 120.400 -0.080 0.000 2.348 326 D HA -0.106 4.533 4.640 -0.001 0.000 0.211 326 D C 1.194 177.479 176.300 -0.025 0.000 0.998 326 D CA 0.571 54.544 54.000 -0.045 0.000 0.873 326 D CB 0.144 40.906 40.800 -0.063 0.000 0.925 326 D HN 0.068 nan 8.370 nan 0.000 0.524 327 K N 0.292 120.654 120.400 -0.063 0.000 2.372 327 K HA 0.074 4.394 4.320 -0.001 0.000 0.200 327 K C -0.038 176.598 176.600 0.060 0.000 1.022 327 K CA -0.138 56.093 56.287 -0.093 0.000 1.125 327 K CB 0.601 32.883 32.500 -0.364 0.000 0.855 327 K HN 0.006 nan 8.250 nan 0.000 0.524 328 S N 0.238 116.043 115.700 0.175 0.000 2.571 328 S HA 0.403 4.872 4.470 -0.001 0.000 0.284 328 S C -1.119 173.615 174.600 0.225 0.000 1.128 328 S CA -0.868 57.488 58.200 0.259 0.000 0.970 328 S CB 0.632 64.113 63.200 0.468 0.000 1.039 328 S HN 0.220 nan 8.310 nan 0.000 0.485 329 Y N 1.545 121.906 120.300 0.102 0.000 2.429 329 Y HA 0.771 5.321 4.550 -0.001 0.000 0.342 329 Y C 0.113 176.015 175.900 0.005 0.000 1.004 329 Y CA -1.608 56.520 58.100 0.047 0.000 1.075 329 Y CB 0.390 38.872 38.460 0.036 0.000 1.214 329 Y HN 0.400 nan 8.280 nan 0.000 0.455 330 V N 2.923 122.894 119.914 0.094 0.000 3.083 330 V HA -0.079 4.041 4.120 -0.001 0.000 0.303 330 V C 0.918 177.054 176.094 0.070 0.000 1.151 330 V CA 1.272 63.585 62.300 0.022 0.000 1.275 330 V CB 1.069 32.920 31.823 0.047 0.000 0.950 330 V HN 0.946 nan 8.190 nan 0.000 0.506 331 V N 0.752 120.666 119.914 0.000 0.000 3.426 331 V HA 0.772 4.891 4.120 -0.001 0.000 0.271 331 V C 0.491 176.598 176.094 0.022 0.000 1.530 331 V CA 0.762 63.085 62.300 0.038 0.000 1.021 331 V CB 0.031 31.843 31.823 -0.019 0.000 0.824 331 V HN 1.182 nan 8.190 nan 0.000 0.432 332 G N -0.028 108.771 108.800 -0.002 0.000 2.427 332 G HA2 0.530 4.490 3.960 -0.001 0.000 0.306 332 G HA3 0.530 4.490 3.960 -0.001 0.000 0.306 332 G C -1.386 173.511 174.900 -0.006 0.000 1.280 332 G CA 0.215 45.315 45.100 0.001 0.000 0.837 332 G HN 0.127 nan 8.290 nan 0.000 0.482 333 T N 0.683 115.236 114.554 -0.002 0.000 2.847 333 T HA 0.598 4.948 4.350 -0.001 0.000 0.291 333 T C 0.261 174.960 174.700 -0.002 0.000 0.998 333 T CA -0.056 62.043 62.100 -0.002 0.000 0.967 333 T CB 1.221 70.091 68.868 0.004 0.000 0.954 333 T HN 1.056 nan 8.240 nan 0.000 0.441 334 S N 3.803 119.500 115.700 -0.004 0.000 2.585 334 S HA 0.264 4.734 4.470 -0.001 0.000 0.273 334 S C -1.341 173.261 174.600 0.004 0.000 1.339 334 S CA -1.148 57.052 58.200 -0.000 0.000 1.028 334 S CB 0.645 63.845 63.200 -0.000 0.000 0.906 334 S HN 0.289 nan 8.310 nan 0.000 0.528 335 P HA -0.183 nan 4.420 nan 0.000 0.220 335 P C 1.411 178.713 177.300 0.003 0.000 1.155 335 P CA 2.045 65.150 63.100 0.007 0.000 0.880 335 P CB -0.246 31.461 31.700 0.011 0.000 0.790 336 S N -2.693 113.009 115.700 0.002 0.000 2.607 336 S HA 0.233 4.703 4.470 -0.001 0.000 0.224 336 S C 1.667 176.264 174.600 -0.005 0.000 0.969 336 S CA 0.680 58.878 58.200 -0.004 0.000 0.927 336 S CB -1.021 62.175 63.200 -0.007 0.000 0.772 336 S HN 0.352 nan 8.310 nan 0.000 0.533 337 G N 0.565 109.364 108.800 -0.002 0.000 2.258 337 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.233 337 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.233 337 G C -0.125 174.776 174.900 0.000 0.000 1.006 337 G CA 0.045 45.145 45.100 -0.001 0.000 0.620 337 G HN 0.562 nan 8.290 nan 0.000 0.511 338 D N 1.796 122.197 120.400 0.001 0.000 2.346 338 D HA 0.401 5.041 4.640 -0.001 0.000 0.236 338 D C 0.814 177.116 176.300 0.003 0.000 1.259 338 D CA 0.478 54.482 54.000 0.006 0.000 0.898 338 D CB 0.335 41.141 40.800 0.010 0.000 1.178 338 D HN 0.542 nan 8.370 nan 0.000 0.457 339 E N -0.109 120.094 120.200 0.007 0.000 2.175 339 E HA 0.271 4.621 4.350 -0.001 0.000 0.278 339 E C -0.598 175.977 176.600 -0.042 0.000 0.969 339 E CA -0.500 55.896 56.400 -0.007 0.000 0.796 339 E CB 1.238 30.943 29.700 0.009 0.000 1.104 339 E HN 0.192 nan 8.360 nan 0.000 0.395 340 T N 3.792 118.306 114.554 -0.067 0.000 2.747 340 T HA 0.097 4.447 4.350 -0.001 0.000 0.301 340 T C 0.090 174.655 174.700 -0.225 0.000 0.952 340 T CA -0.529 61.492 62.100 -0.132 0.000 0.983 340 T CB 0.414 69.221 68.868 -0.100 0.000 0.930 340 T HN 0.240 nan 8.240 nan 0.000 0.494 341 E N 2.047 122.006 120.200 -0.402 0.000 2.391 341 E HA 0.141 4.491 4.350 -0.001 0.000 0.255 341 E C 1.387 177.604 176.600 -0.638 0.000 1.187 341 E CA -0.344 55.699 56.400 -0.596 0.000 0.941 341 E CB 1.246 30.285 29.700 -1.102 0.000 1.010 341 E HN 0.515 nan 8.360 nan 0.000 0.458 342 I N 0.837 121.073 120.570 -0.556 0.000 2.394 342 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 342 I C 1.961 177.834 176.117 -0.408 0.000 1.136 342 I CA 1.039 62.065 61.300 -0.457 0.000 1.425 342 I CB -0.064 37.601 38.000 -0.558 0.000 1.079 342 I HN 0.496 nan 8.210 nan 0.000 0.425 343 F N 0.002 119.788 119.950 -0.274 0.000 2.216 343 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 343 F C 1.911 177.516 175.800 -0.325 0.000 1.085 343 F CA 0.963 58.690 58.000 -0.454 0.000 1.326 343 F CB -1.600 37.258 39.000 -0.236 0.000 1.027 343 F HN 0.042 nan 8.300 nan 0.000 0.497 344 D N 1.551 121.645 120.400 -0.509 0.000 2.095 344 D HA -0.217 4.423 4.640 -0.001 0.000 0.192 344 D C 2.190 178.370 176.300 -0.200 0.000 0.990 344 D CA 1.877 55.704 54.000 -0.287 0.000 0.836 344 D CB -0.610 39.971 40.800 -0.365 0.000 0.979 344 D HN 0.366 nan 8.370 nan 0.000 0.447 345 K N 0.637 120.901 120.400 -0.227 0.000 1.991 345 K HA -0.152 4.168 4.320 -0.001 0.000 0.212 345 K C 2.463 178.989 176.600 -0.125 0.000 1.049 345 K CA 0.955 57.155 56.287 -0.145 0.000 0.932 345 K CB -0.459 31.958 32.500 -0.138 0.000 0.717 345 K HN 0.065 nan 8.250 nan 0.000 0.441 346 I N 1.281 121.756 120.570 -0.158 0.000 2.185 346 I HA -0.367 3.803 4.170 -0.001 0.000 0.246 346 I C 2.563 178.600 176.117 -0.133 0.000 1.088 346 I CA 1.951 63.169 61.300 -0.136 0.000 1.347 346 I CB -0.267 37.627 38.000 -0.176 0.000 1.041 346 I HN 0.444 nan 8.210 nan 0.000 0.415 347 S N -0.353 115.252 115.700 -0.159 0.000 2.414 347 S HA -0.224 4.246 4.470 -0.001 0.000 0.227 347 S C 1.922 176.455 174.600 -0.112 0.000 1.022 347 S CA 1.223 59.328 58.200 -0.158 0.000 0.958 347 S CB -0.287 62.802 63.200 -0.185 0.000 0.797 347 S HN 0.572 nan 8.310 nan 0.000 0.493 348 E N 1.192 121.351 120.200 -0.068 0.000 2.038 348 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 348 E C 1.422 178.012 176.600 -0.016 0.000 1.000 348 E CA 1.800 58.193 56.400 -0.013 0.000 0.803 348 E CB -0.435 29.264 29.700 -0.002 0.000 0.750 348 E HN 0.483 nan 8.360 nan 0.000 0.448 349 D N 0.793 121.174 120.400 -0.032 0.000 2.126 349 D HA -0.219 4.421 4.640 -0.001 0.000 0.190 349 D C 2.026 178.300 176.300 -0.042 0.000 1.001 349 D CA 1.315 55.303 54.000 -0.021 0.000 0.841 349 D CB -0.403 40.383 40.800 -0.023 0.000 0.949 349 D HN 0.321 nan 8.370 nan 0.000 0.446 350 I N 0.596 121.109 120.570 -0.095 0.000 2.335 350 I HA -0.306 3.863 4.170 -0.001 0.000 0.251 350 I C 2.275 178.228 176.117 -0.273 0.000 1.129 350 I CA 0.946 62.140 61.300 -0.176 0.000 1.402 350 I CB -0.060 37.809 38.000 -0.219 0.000 1.069 350 I HN -0.033 nan 8.210 nan 0.000 0.424 351 A N 0.409 123.135 122.820 -0.158 0.000 1.855 351 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 351 A C 2.012 179.617 177.584 0.034 0.000 1.191 351 A CA 1.214 53.215 52.037 -0.059 0.000 0.613 351 A CB -0.754 18.315 19.000 0.115 0.000 0.829 351 A HN 0.287 nan 8.150 nan 0.000 0.442 352 L N 0.020 121.279 121.223 0.060 0.000 2.353 352 L HA -0.099 4.241 4.340 -0.001 0.000 0.220 352 L C 2.248 179.190 176.870 0.119 0.000 1.133 352 L CA 1.991 56.891 54.840 0.101 0.000 0.798 352 L CB -0.669 41.438 42.059 0.080 0.000 0.922 352 L HN 0.514 nan 8.230 nan 0.000 0.445 353 K N -1.907 118.550 120.400 0.095 0.000 2.283 353 K HA -0.174 4.146 4.320 -0.001 0.000 0.202 353 K C 1.711 178.532 176.600 0.369 0.000 1.048 353 K CA 1.111 57.506 56.287 0.180 0.000 0.948 353 K CB 0.060 32.653 32.500 0.155 0.000 0.742 353 K HN 0.160 nan 8.250 nan 0.000 0.458 354 Y N 0.267 120.608 120.300 0.068 0.000 2.266 354 Y HA 0.084 4.634 4.550 -0.001 0.000 0.294 354 Y C 1.780 177.744 175.900 0.107 0.000 1.127 354 Y CA 0.282 58.424 58.100 0.070 0.000 1.140 354 Y CB -0.496 38.002 38.460 0.064 0.000 1.071 354 Y HN -0.097 nan 8.280 nan 0.000 0.525 355 L N -0.036 121.390 121.223 0.338 0.000 2.456 355 L HA -0.146 4.194 4.340 -0.001 0.000 0.224 355 L C 2.198 179.195 176.870 0.212 0.000 1.148 355 L CA 1.138 56.156 54.840 0.297 0.000 0.825 355 L CB -0.417 41.834 42.059 0.318 0.000 0.937 355 L HN 0.158 nan 8.230 nan 0.000 0.450 356 K N -0.117 120.388 120.400 0.176 0.000 2.167 356 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 356 K C 2.420 179.085 176.600 0.108 0.000 1.052 356 K CA 1.022 57.388 56.287 0.131 0.000 0.956 356 K CB 0.105 32.671 32.500 0.111 0.000 0.735 356 K HN 0.104 nan 8.250 nan 0.000 0.451 357 S N 0.835 116.596 115.700 0.102 0.000 2.387 357 S HA -0.092 4.378 4.470 -0.001 0.000 0.230 357 S C 0.858 175.496 174.600 0.064 0.000 1.035 357 S CA 0.704 58.943 58.200 0.065 0.000 1.014 357 S CB -0.205 63.018 63.200 0.038 0.000 0.836 357 S HN 0.145 nan 8.310 nan 0.000 0.466 358 L N 1.984 123.264 121.223 0.095 0.000 2.395 358 L HA 0.363 4.703 4.340 -0.001 0.000 0.269 358 L C -0.482 176.460 176.870 0.121 0.000 1.133 358 L CA -0.607 54.294 54.840 0.101 0.000 0.812 358 L CB 0.340 42.490 42.059 0.151 0.000 1.125 358 L HN 0.183 nan 8.230 nan 0.000 0.452 359 N N 2.281 121.045 118.700 0.107 0.000 3.083 359 N HA 0.370 5.109 4.740 -0.001 0.000 0.260 359 N C -0.428 175.176 175.510 0.157 0.000 1.163 359 N CA -0.427 52.692 53.050 0.115 0.000 1.060 359 N CB 0.755 39.296 38.487 0.091 0.000 1.345 359 N HN 0.470 nan 8.380 nan 0.000 0.515 360 V N -1.729 118.293 119.914 0.180 0.000 3.105 360 V HA 0.603 4.723 4.120 -0.001 0.000 0.311 360 V C -0.548 175.649 176.094 0.173 0.000 1.287 360 V CA -1.249 61.181 62.300 0.217 0.000 1.066 360 V CB 1.631 33.621 31.823 0.279 0.000 1.105 360 V HN 0.142 nan 8.190 nan 0.000 0.462 361 N N 0.933 119.734 118.700 0.168 0.000 2.530 361 N HA 0.654 5.393 4.740 -0.001 0.000 0.277 361 N C -0.771 174.811 175.510 0.120 0.000 1.168 361 N CA -0.230 52.897 53.050 0.128 0.000 0.979 361 N CB 0.879 39.434 38.487 0.114 0.000 1.141 361 N HN 0.721 nan 8.380 nan 0.000 0.459 362 I N 1.048 121.683 120.570 0.108 0.000 2.447 362 I HA 0.286 4.456 4.170 -0.001 0.000 0.287 362 I C -0.763 175.411 176.117 0.095 0.000 1.023 362 I CA -0.913 60.452 61.300 0.109 0.000 1.083 362 I CB 1.802 39.875 38.000 0.122 0.000 1.245 362 I HN -0.020 nan 8.210 nan 0.000 0.434 363 V N 4.843 124.813 119.914 0.094 0.000 2.289 363 V HA 0.322 4.442 4.120 -0.001 0.000 0.272 363 V C 0.032 176.179 176.094 0.088 0.000 1.026 363 V CA -0.333 62.020 62.300 0.088 0.000 0.807 363 V CB 1.071 32.953 31.823 0.098 0.000 1.044 363 V HN 0.871 nan 8.190 nan 0.000 0.443 364 S N 1.717 117.468 115.700 0.085 0.000 2.542 364 S HA 0.490 4.960 4.470 -0.001 0.000 0.293 364 S C 0.750 175.390 174.600 0.066 0.000 1.089 364 S CA -0.465 57.788 58.200 0.089 0.000 0.961 364 S CB 2.339 65.606 63.200 0.110 0.000 1.062 364 S HN 0.656 nan 8.310 nan 0.000 0.483 365 E N 1.387 121.625 120.200 0.062 0.000 2.068 365 E HA -0.267 4.083 4.350 -0.001 0.000 0.207 365 E C 1.131 177.748 176.600 0.029 0.000 1.032 365 E CA 2.159 58.585 56.400 0.044 0.000 0.839 365 E CB -0.115 29.615 29.700 0.049 0.000 0.758 365 E HN 0.812 nan 8.360 nan 0.000 0.457 366 E N 0.363 120.577 120.200 0.023 0.000 2.170 366 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 366 E C 2.292 178.900 176.600 0.012 0.000 0.981 366 E CA 0.513 56.916 56.400 0.004 0.000 0.830 366 E CB -0.393 29.294 29.700 -0.020 0.000 0.775 366 E HN 0.394 nan 8.360 nan 0.000 0.470 367 L N -0.153 121.084 121.223 0.024 0.000 2.095 367 L HA 0.090 4.430 4.340 -0.001 0.000 0.204 367 L C 1.184 178.074 176.870 0.033 0.000 1.080 367 L CA 1.718 56.576 54.840 0.029 0.000 0.759 367 L CB -0.060 42.023 42.059 0.040 0.000 0.914 367 L HN 0.266 nan 8.230 nan 0.000 0.439 368 G N -0.797 108.027 108.800 0.038 0.000 2.601 368 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.224 368 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.224 368 G C -0.506 174.423 174.900 0.048 0.000 1.171 368 G CA -0.325 44.798 45.100 0.038 0.000 1.009 368 G HN 0.204 nan 8.290 nan 0.000 0.589 369 V N 2.097 122.038 119.914 0.045 0.000 2.225 369 V HA 0.387 4.507 4.120 -0.001 0.000 0.264 369 V C 0.815 176.941 176.094 0.052 0.000 1.067 369 V CA -0.491 61.840 62.300 0.051 0.000 0.903 369 V CB 0.845 32.694 31.823 0.044 0.000 1.136 369 V HN 0.541 nan 8.190 nan 0.000 0.456 370 I N 4.173 124.779 120.570 0.060 0.000 2.664 370 I HA 0.084 4.253 4.170 -0.001 0.000 0.284 370 I C 0.304 176.462 176.117 0.068 0.000 1.154 370 I CA 0.870 62.208 61.300 0.063 0.000 1.402 370 I CB 0.456 38.499 38.000 0.071 0.000 1.395 370 I HN 0.609 nan 8.210 nan 0.000 0.545 371 D N 6.859 127.295 120.400 0.061 0.000 2.375 371 D HA 0.193 4.833 4.640 -0.001 0.000 0.247 371 D C -0.508 175.832 176.300 0.066 0.000 1.061 371 D CA -0.442 53.596 54.000 0.064 0.000 0.834 371 D CB 1.394 42.224 40.800 0.051 0.000 1.247 371 D HN 0.534 nan 8.370 nan 0.000 0.489 372 N N 1.726 120.473 118.700 0.078 0.000 2.365 372 N HA 0.048 4.787 4.740 -0.001 0.000 0.257 372 N C 0.023 175.581 175.510 0.080 0.000 1.287 372 N CA -0.306 52.792 53.050 0.079 0.000 0.882 372 N CB 0.413 38.956 38.487 0.093 0.000 1.250 372 N HN 0.346 nan 8.380 nan 0.000 0.507 373 S N -0.547 115.196 115.700 0.070 0.000 3.011 373 S HA -0.230 4.240 4.470 -0.001 0.000 0.278 373 S C 0.534 175.179 174.600 0.076 0.000 1.300 373 S CA 1.155 59.392 58.200 0.061 0.000 1.248 373 S CB -1.154 62.077 63.200 0.052 0.000 1.517 373 S HN 0.631 nan 8.310 nan 0.000 0.685 374 S N 0.764 116.530 115.700 0.110 0.000 2.587 374 S HA 0.123 4.593 4.470 -0.001 0.000 0.260 374 S C 0.762 175.433 174.600 0.119 0.000 1.353 374 S CA 0.530 58.824 58.200 0.156 0.000 0.995 374 S CB 0.518 63.862 63.200 0.239 0.000 0.912 374 S HN 0.470 nan 8.310 nan 0.000 0.568 375 E N 0.537 120.803 120.200 0.110 0.000 2.419 375 E HA 0.169 4.518 4.350 -0.001 0.000 0.190 375 E C -1.246 175.213 176.600 -0.235 0.000 1.040 375 E CA -0.024 56.331 56.400 -0.074 0.000 0.900 375 E CB 0.138 29.748 29.700 -0.150 0.000 1.054 375 E HN 0.604 nan 8.360 nan 0.000 0.462 376 W N 1.402 122.725 121.300 0.039 0.000 2.394 376 W HA 0.303 4.963 4.660 -0.001 0.000 0.312 376 W C -0.323 176.194 176.519 -0.004 0.000 0.981 376 W CA -0.605 56.750 57.345 0.016 0.000 1.519 376 W CB 1.376 30.885 29.460 0.081 0.000 1.304 376 W HN -0.255 nan 8.180 nan 0.000 0.412 377 T N 2.463 117.105 114.554 0.147 0.000 2.882 377 T HA 0.473 4.823 4.350 -0.001 0.000 0.287 377 T C -0.288 174.421 174.700 0.014 0.000 0.992 377 T CA -0.340 61.832 62.100 0.119 0.000 1.076 377 T CB 1.134 70.097 68.868 0.160 0.000 0.961 377 T HN -0.009 nan 8.240 nan 0.000 0.490 378 V N 3.862 123.771 119.914 -0.009 0.000 2.407 378 V HA 0.469 4.589 4.120 -0.001 0.000 0.291 378 V C -0.292 175.762 176.094 -0.067 0.000 1.018 378 V CA -0.805 61.403 62.300 -0.154 0.000 0.842 378 V CB 1.528 33.310 31.823 -0.069 0.000 0.996 378 V HN 0.644 nan 8.190 nan 0.000 0.426 379 V N 6.654 126.481 119.914 -0.146 0.000 2.448 379 V HA 0.609 4.729 4.120 -0.001 0.000 0.295 379 V C -0.230 175.844 176.094 -0.034 0.000 1.025 379 V CA -0.415 61.885 62.300 -0.001 0.000 0.859 379 V CB 1.701 33.617 31.823 0.154 0.000 0.988 379 V HN 0.806 nan 8.190 nan 0.000 0.431 380 I N 0.632 121.238 120.570 0.061 0.000 2.619 380 I HA 0.630 4.800 4.170 -0.001 0.000 0.292 380 I C -1.395 174.804 176.117 0.137 0.000 1.100 380 I CA -0.659 60.707 61.300 0.111 0.000 1.043 380 I CB 2.497 40.663 38.000 0.277 0.000 1.239 380 I HN 0.399 nan 8.210 nan 0.000 0.420 381 D N 7.284 127.767 120.400 0.138 0.000 2.412 381 D HA 0.404 5.044 4.640 -0.001 0.000 0.224 381 D C -1.899 174.585 176.300 0.307 0.000 1.093 381 D CA -2.224 51.879 54.000 0.173 0.000 0.850 381 D CB 2.183 43.061 40.800 0.131 0.000 1.046 381 D HN 0.266 nan 8.370 nan 0.000 0.507 382 P HA -0.021 nan 4.420 nan 0.000 0.215 382 P C -0.197 177.246 177.300 0.239 0.000 1.153 382 P CA 1.072 64.323 63.100 0.252 0.000 0.853 382 P CB 0.264 32.022 31.700 0.097 0.000 0.788 383 I N -1.633 119.048 120.570 0.184 0.000 2.534 383 I HA 0.221 4.391 4.170 -0.001 0.000 0.286 383 I C -0.733 175.510 176.117 0.210 0.000 1.094 383 I CA -0.718 60.692 61.300 0.183 0.000 1.055 383 I CB 2.114 40.113 38.000 -0.001 0.000 1.225 383 I HN -0.339 nan 8.210 nan 0.000 0.435 384 D N 5.591 126.138 120.400 0.246 0.000 2.393 384 D HA 0.543 5.183 4.640 -0.001 0.000 0.232 384 D C 0.718 177.175 176.300 0.262 0.000 1.192 384 D CA 0.578 54.706 54.000 0.213 0.000 0.882 384 D CB 0.537 41.442 40.800 0.175 0.000 1.038 384 D HN 0.863 nan 8.370 nan 0.000 0.499 385 G N 2.770 111.725 108.800 0.257 0.000 2.618 385 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.180 385 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.180 385 G C 1.231 176.336 174.900 0.341 0.000 1.092 385 G CA 0.078 45.367 45.100 0.314 0.000 0.856 385 G HN 0.395 nan 8.290 nan 0.000 0.496 386 S N -0.692 115.226 115.700 0.364 0.000 2.393 386 S HA -0.249 4.220 4.470 -0.001 0.000 0.234 386 S C 1.931 176.795 174.600 0.441 0.000 1.064 386 S CA 2.129 60.665 58.200 0.559 0.000 1.088 386 S CB -0.318 63.230 63.200 0.580 0.000 0.939 386 S HN 0.791 nan 8.310 nan 0.000 0.448 387 F N 2.871 122.975 119.950 0.257 0.000 1.993 387 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 387 F C 2.193 178.067 175.800 0.123 0.000 1.177 387 F CA 2.092 60.197 58.000 0.176 0.000 1.182 387 F CB -0.688 38.396 39.000 0.140 0.000 0.958 387 F HN 0.120 nan 8.300 nan 0.000 0.496 388 N N 0.288 119.164 118.700 0.293 0.000 2.089 388 N HA -0.313 4.427 4.740 -0.001 0.000 0.198 388 N C 1.617 177.184 175.510 0.096 0.000 1.017 388 N CA 1.957 55.145 53.050 0.229 0.000 0.880 388 N CB -1.227 37.522 38.487 0.437 0.000 1.042 388 N HN 0.473 nan 8.380 nan 0.000 0.446 389 F N 1.181 121.042 119.950 -0.147 0.000 2.025 389 F HA -0.148 4.378 4.527 -0.000 0.000 0.297 389 F C 2.103 177.634 175.800 -0.448 0.000 1.132 389 F CA 1.178 58.834 58.000 -0.573 0.000 1.191 389 F CB -0.647 37.780 39.000 -0.955 0.000 0.963 389 F HN -0.011 nan 8.300 nan 0.000 0.481 390 I N 1.125 121.165 120.570 -0.883 0.000 2.830 390 I HA -0.163 4.007 4.170 -0.001 0.000 0.263 390 I C 0.923 176.686 176.117 -0.590 0.000 1.230 390 I CA 1.047 61.801 61.300 -0.910 0.000 1.480 390 I CB -1.520 36.161 38.000 -0.532 0.000 1.095 390 I HN 0.196 nan 8.210 nan 0.000 0.455 391 N N 0.659 119.038 118.700 -0.535 0.000 2.251 391 N HA 0.286 5.026 4.740 -0.001 0.000 0.217 391 N C 0.953 176.255 175.510 -0.348 0.000 1.124 391 N CA 0.700 53.467 53.050 -0.472 0.000 0.843 391 N CB 0.252 38.346 38.487 -0.655 0.000 1.024 391 N HN 0.271 nan 8.380 nan 0.000 0.501 392 G N 0.728 109.304 108.800 -0.373 0.000 2.221 392 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.265 392 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.265 392 G C -0.191 174.736 174.900 0.045 0.000 1.041 392 G CA -0.227 44.603 45.100 -0.450 0.000 0.807 392 G HN 0.326 nan 8.290 nan 0.000 0.502 393 I N 0.989 121.714 120.570 0.258 0.000 2.312 393 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 393 I C -1.579 174.885 176.117 0.579 0.000 1.031 393 I CA -2.182 59.333 61.300 0.358 0.000 1.293 393 I CB 1.390 39.567 38.000 0.294 0.000 1.403 393 I HN -0.098 nan 8.210 nan 0.000 0.484 394 P HA 0.089 nan 4.420 nan 0.000 0.228 394 P C -0.517 176.892 177.300 0.182 0.000 1.748 394 P CA 0.245 63.539 63.100 0.324 0.000 0.909 394 P CB -0.617 31.234 31.700 0.252 0.000 1.882 395 F N 2.750 122.813 119.950 0.188 0.000 2.809 395 F HA 0.378 4.905 4.527 -0.001 0.000 0.369 395 F C -0.646 175.299 175.800 0.242 0.000 1.225 395 F CA -0.866 57.175 58.000 0.068 0.000 1.201 395 F CB 0.577 39.633 39.000 0.093 0.000 1.527 395 F HN -0.106 nan 8.300 nan 0.000 0.565 396 F N 1.203 121.123 119.950 -0.050 0.000 2.706 396 F HA 1.001 5.528 4.527 -0.001 0.000 0.328 396 F C -0.770 175.017 175.800 -0.021 0.000 1.123 396 F CA -1.463 56.555 58.000 0.030 0.000 0.978 396 F CB 1.314 40.345 39.000 0.051 0.000 1.404 396 F HN 0.237 nan 8.300 nan 0.000 0.497 397 A N 0.520 123.502 122.820 0.269 0.000 2.581 397 A HA 0.536 4.855 4.320 -0.001 0.000 0.294 397 A C -2.415 175.364 177.584 0.325 0.000 1.035 397 A CA -0.593 51.531 52.037 0.145 0.000 0.684 397 A CB 0.817 19.772 19.000 -0.075 0.000 1.282 397 A HN 0.956 nan 8.150 nan 0.000 0.417 398 F N 1.303 121.283 119.950 0.050 0.000 2.394 398 F HA 0.636 5.163 4.527 -0.000 0.000 0.340 398 F C -0.229 175.632 175.800 0.101 0.000 1.105 398 F CA -1.417 56.646 58.000 0.104 0.000 1.124 398 F CB 1.017 40.031 39.000 0.024 0.000 1.145 398 F HN 0.605 nan 8.300 nan 0.000 0.505 399 C N 7.326 126.469 119.300 -0.262 0.000 2.322 399 C HA 0.450 4.910 4.460 -0.001 0.000 0.324 399 C C -0.902 173.798 174.990 -0.483 0.000 1.249 399 C CA -0.849 57.973 59.018 -0.326 0.000 1.453 399 C CB -0.338 27.356 27.740 -0.076 0.000 2.145 399 C HN 0.674 nan 8.230 nan 0.000 0.466 400 F N 2.960 122.522 119.950 -0.647 0.000 2.430 400 F HA 0.648 5.175 4.527 -0.000 0.000 0.362 400 F C 0.361 175.969 175.800 -0.321 0.000 1.103 400 F CA -0.358 57.369 58.000 -0.454 0.000 1.045 400 F CB 0.790 39.547 39.000 -0.405 0.000 1.276 400 F HN 0.670 nan 8.300 nan 0.000 0.444 401 G N 3.874 112.321 108.800 -0.590 0.000 2.452 401 G HA2 0.598 4.557 3.960 -0.001 0.000 0.324 401 G HA3 0.598 4.557 3.960 -0.001 0.000 0.324 401 G C -1.881 172.418 174.900 -1.003 0.000 1.214 401 G CA -0.877 43.799 45.100 -0.707 0.000 0.947 401 G HN 0.914 nan 8.290 nan 0.000 0.478 402 V N 1.158 120.427 119.914 -1.075 0.000 2.668 402 V HA 0.863 4.983 4.120 -0.001 0.000 0.304 402 V C -1.711 173.911 176.094 -0.788 0.000 1.071 402 V CA -1.201 60.561 62.300 -0.897 0.000 0.894 402 V CB 1.067 32.455 31.823 -0.725 0.000 1.008 402 V HN 0.564 nan 8.190 nan 0.000 0.425 403 F N 3.876 123.802 119.950 -0.040 0.000 2.520 403 F HA 0.654 5.181 4.527 -0.001 0.000 0.322 403 F C 0.087 175.748 175.800 -0.231 0.000 1.103 403 F CA -0.788 57.181 58.000 -0.051 0.000 0.926 403 F CB 2.158 41.136 39.000 -0.036 0.000 1.154 403 F HN 0.399 nan 8.300 nan 0.000 0.453 404 K N 2.647 122.911 120.400 -0.226 0.000 2.235 404 K HA 0.265 4.585 4.320 -0.001 0.000 0.266 404 K C -0.357 176.037 176.600 -0.344 0.000 0.980 404 K CA -0.444 55.462 56.287 -0.635 0.000 0.849 404 K CB 0.539 32.380 32.500 -1.098 0.000 1.098 404 K HN 0.797 nan 8.250 nan 0.000 0.445 405 N N 3.040 121.555 118.700 -0.308 0.000 2.714 405 N HA -0.250 4.490 4.740 -0.001 0.000 0.253 405 N C -0.754 174.675 175.510 -0.135 0.000 1.024 405 N CA 1.106 54.044 53.050 -0.187 0.000 0.726 405 N CB -1.382 36.998 38.487 -0.178 0.000 0.908 405 N HN 0.980 nan 8.380 nan 0.000 0.542 406 N N -1.022 117.613 118.700 -0.109 0.000 2.725 406 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 406 N C -1.399 174.015 175.510 -0.159 0.000 1.103 406 N CA 1.554 54.516 53.050 -0.146 0.000 0.707 406 N CB -0.061 38.323 38.487 -0.171 0.000 1.043 406 N HN 0.458 nan 8.380 nan 0.000 0.553 407 E N -0.569 119.610 120.200 -0.036 0.000 2.308 407 E HA 0.310 4.659 4.350 -0.001 0.000 0.275 407 E C -2.612 174.139 176.600 0.251 0.000 0.890 407 E CA -1.694 54.723 56.400 0.029 0.000 0.754 407 E CB 1.674 31.365 29.700 -0.014 0.000 1.207 407 E HN -0.030 nan 8.360 nan 0.000 0.426 408 P HA -0.099 nan 4.420 nan 0.000 0.263 408 P C -0.437 177.091 177.300 0.379 0.000 1.175 408 P CA 0.532 63.959 63.100 0.546 0.000 0.761 408 P CB 0.679 32.601 31.700 0.370 0.000 0.794 409 Y N 3.835 124.209 120.300 0.124 0.000 3.266 409 Y HA 0.296 4.846 4.550 -0.000 0.000 0.189 409 Y C -0.395 175.675 175.900 0.284 0.000 0.895 409 Y CA 0.118 58.334 58.100 0.193 0.000 1.706 409 Y CB 0.032 38.603 38.460 0.185 0.000 1.449 409 Y HN 0.316 nan 8.280 nan 0.000 0.391 410 Y N 1.045 121.252 120.300 -0.154 0.000 2.406 410 Y HA 0.646 5.196 4.550 -0.001 0.000 0.340 410 Y C -0.483 175.188 175.900 -0.381 0.000 0.975 410 Y CA -0.874 56.978 58.100 -0.414 0.000 1.056 410 Y CB 1.810 39.930 38.460 -0.567 0.000 1.210 410 Y HN 0.288 nan 8.280 nan 0.000 0.448 411 G N 5.783 113.935 108.800 -1.080 0.000 2.530 411 G HA2 0.566 4.526 3.960 -0.001 0.000 0.316 411 G HA3 0.566 4.526 3.960 -0.001 0.000 0.316 411 G C -2.540 171.747 174.900 -1.022 0.000 1.298 411 G CA -0.642 43.947 45.100 -0.850 0.000 0.948 411 G HN 0.617 nan 8.290 nan 0.000 0.486 412 L N 1.122 121.997 121.223 -0.580 0.000 2.381 412 L HA 0.875 5.215 4.340 -0.001 0.000 0.268 412 L C -0.435 176.364 176.870 -0.118 0.000 0.997 412 L CA -0.442 54.250 54.840 -0.247 0.000 0.818 412 L CB 2.644 44.743 42.059 0.066 0.000 1.310 412 L HN 0.412 nan 8.230 nan 0.000 0.416 413 T N 4.153 118.720 114.554 0.021 0.000 2.985 413 T HA 0.279 4.628 4.350 -0.001 0.000 0.315 413 T C -1.343 173.480 174.700 0.206 0.000 1.001 413 T CA -0.080 62.037 62.100 0.028 0.000 1.016 413 T CB 0.134 68.968 68.868 -0.056 0.000 0.993 413 T HN 0.475 nan 8.240 nan 0.000 0.454 414 Y N 3.277 123.564 120.300 -0.021 0.000 2.327 414 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 414 Y C 0.483 176.192 175.900 -0.318 0.000 1.035 414 Y CA -0.854 57.156 58.100 -0.150 0.000 1.165 414 Y CB 0.658 38.974 38.460 -0.239 0.000 1.181 414 Y HN 0.623 nan 8.280 nan 0.000 0.494 415 E N 6.078 125.951 120.200 -0.545 0.000 2.101 415 E HA 0.145 4.494 4.350 -0.001 0.000 0.260 415 E C -0.711 175.260 176.600 -1.049 0.000 0.897 415 E CA -0.616 55.386 56.400 -0.662 0.000 0.744 415 E CB 0.383 29.858 29.700 -0.375 0.000 1.140 415 E HN 0.682 nan 8.360 nan 0.000 0.419 416 F N 2.870 122.133 119.950 -1.144 0.000 2.134 416 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 416 F C 1.862 177.258 175.800 -0.674 0.000 1.097 416 F CA 0.588 57.971 58.000 -1.028 0.000 1.264 416 F CB -0.383 38.270 39.000 -0.579 0.000 1.001 416 F HN 0.508 nan 8.300 nan 0.000 0.479 417 L N 0.026 120.937 121.223 -0.521 0.000 1.990 417 L HA -0.229 4.111 4.340 -0.001 0.000 0.213 417 L C 2.252 178.975 176.870 -0.245 0.000 1.072 417 L CA 2.437 57.052 54.840 -0.376 0.000 0.755 417 L CB -1.446 40.336 42.059 -0.462 0.000 0.889 417 L HN 0.253 nan 8.230 nan 0.000 0.432 418 T N -1.678 112.712 114.554 -0.273 0.000 3.085 418 T HA -0.057 4.293 4.350 -0.001 0.000 0.263 418 T C 1.168 175.773 174.700 -0.159 0.000 1.127 418 T CA 0.062 62.057 62.100 -0.174 0.000 1.103 418 T CB 0.101 68.880 68.868 -0.148 0.000 0.921 418 T HN 0.198 nan 8.240 nan 0.000 0.510 419 K N 0.672 120.936 120.400 -0.227 0.000 3.349 419 K HA -0.141 4.179 4.320 -0.001 0.000 0.310 419 K C -0.351 176.202 176.600 -0.078 0.000 1.267 419 K CA 0.394 56.607 56.287 -0.124 0.000 0.920 419 K CB -2.007 30.462 32.500 -0.052 0.000 1.240 419 K HN 0.492 nan 8.250 nan 0.000 0.453 420 S N 0.269 115.901 115.700 -0.113 0.000 2.548 420 S HA 0.376 4.846 4.470 -0.001 0.000 0.277 420 S C 0.090 174.683 174.600 -0.011 0.000 1.315 420 S CA -0.252 57.880 58.200 -0.112 0.000 1.050 420 S CB 0.383 63.495 63.200 -0.147 0.000 0.918 420 S HN 0.195 nan 8.310 nan 0.000 0.497 421 F N 2.645 122.587 119.950 -0.012 0.000 2.308 421 F HA 0.326 4.852 4.527 -0.000 0.000 0.370 421 F C -0.648 175.104 175.800 -0.080 0.000 1.100 421 F CA -0.771 57.234 58.000 0.008 0.000 1.108 421 F CB 0.597 39.540 39.000 -0.095 0.000 1.293 421 F HN 0.528 nan 8.300 nan 0.000 0.478 422 Y N 2.860 123.269 120.300 0.182 0.000 2.404 422 Y HA 0.322 4.872 4.550 -0.001 0.000 0.344 422 Y C 0.182 176.086 175.900 0.007 0.000 0.970 422 Y CA -0.947 57.188 58.100 0.059 0.000 1.180 422 Y CB 0.579 39.030 38.460 -0.016 0.000 1.138 422 Y HN 0.503 nan 8.280 nan 0.000 0.510 423 E N 1.675 121.936 120.200 0.102 0.000 2.416 423 E HA 0.969 5.318 4.350 -0.001 0.000 0.273 423 E C -1.713 174.852 176.600 -0.058 0.000 0.935 423 E CA -1.632 54.740 56.400 -0.046 0.000 0.784 423 E CB 2.597 32.357 29.700 0.100 0.000 1.301 423 E HN 0.495 nan 8.360 nan 0.000 0.454 424 A N 1.138 123.823 122.820 -0.224 0.000 2.555 424 A HA 0.510 4.830 4.320 -0.001 0.000 0.297 424 A C -2.132 175.359 177.584 -0.154 0.000 1.060 424 A CA -0.688 51.268 52.037 -0.135 0.000 0.710 424 A CB 0.920 19.826 19.000 -0.157 0.000 1.282 424 A HN 0.508 nan 8.150 nan 0.000 0.399 425 Y N 1.229 121.576 120.300 0.077 0.000 2.453 425 Y HA 0.467 5.016 4.550 -0.000 0.000 0.326 425 Y C 0.873 176.785 175.900 0.019 0.000 1.186 425 Y CA -0.416 57.720 58.100 0.059 0.000 1.200 425 Y CB 1.364 39.862 38.460 0.062 0.000 1.247 425 Y HN 0.639 nan 8.280 nan 0.000 0.482 426 K N 1.065 121.620 120.400 0.258 0.000 2.383 426 K HA 0.238 4.558 4.320 -0.001 0.000 0.286 426 K C 0.841 177.530 176.600 0.148 0.000 1.051 426 K CA 1.135 57.526 56.287 0.173 0.000 0.974 426 K CB -0.085 32.544 32.500 0.215 0.000 0.968 426 K HN 1.008 nan 8.250 nan 0.000 0.475 427 G N 3.940 112.793 108.800 0.089 0.000 2.267 427 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 427 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 427 G C 0.847 175.791 174.900 0.073 0.000 0.998 427 G CA 0.652 45.794 45.100 0.070 0.000 0.620 427 G HN 0.673 nan 8.290 nan 0.000 0.529 428 K N 1.752 122.219 120.400 0.112 0.000 2.400 428 K HA 0.411 4.731 4.320 -0.001 0.000 0.194 428 K C 1.070 177.740 176.600 0.116 0.000 1.033 428 K CA 1.747 58.119 56.287 0.142 0.000 1.021 428 K CB -0.254 32.371 32.500 0.209 0.000 0.808 428 K HN 1.965 nan 8.250 nan 0.000 0.505 429 G N -0.048 108.741 108.800 -0.019 0.000 2.570 429 G HA2 0.131 4.090 3.960 -0.001 0.000 0.686 429 G HA3 0.131 4.090 3.960 -0.001 0.000 0.686 429 G C -1.310 173.242 174.900 -0.580 0.000 1.257 429 G CA -0.410 44.531 45.100 -0.265 0.000 0.846 429 G HN 0.418 nan 8.290 nan 0.000 0.627 430 A N 0.592 122.995 122.820 -0.695 0.000 2.318 430 A HA 0.948 5.268 4.320 -0.001 0.000 0.317 430 A C -0.593 176.571 177.584 -0.700 0.000 1.159 430 A CA -0.528 51.162 52.037 -0.579 0.000 0.799 430 A CB 0.829 19.683 19.000 -0.243 0.000 1.194 430 A HN 1.474 nan 8.150 nan 0.000 0.479 431 Y N 0.749 121.043 120.300 -0.010 0.000 2.662 431 Y HA 0.718 5.268 4.550 -0.001 0.000 0.335 431 Y C -0.447 175.393 175.900 -0.099 0.000 1.066 431 Y CA -1.429 56.647 58.100 -0.040 0.000 1.116 431 Y CB 1.582 40.026 38.460 -0.026 0.000 1.308 431 Y HN 0.481 nan 8.280 nan 0.000 0.502 432 L N 3.029 124.266 121.223 0.023 0.000 2.353 432 L HA 0.503 4.842 4.340 -0.001 0.000 0.270 432 L C -0.637 176.191 176.870 -0.070 0.000 1.003 432 L CA -0.792 53.943 54.840 -0.174 0.000 0.862 432 L CB -0.001 41.851 42.059 -0.345 0.000 1.221 432 L HN 0.757 nan 8.230 nan 0.000 0.430 433 N N 4.342 123.041 118.700 -0.003 0.000 2.714 433 N HA -0.238 4.501 4.740 -0.001 0.000 0.253 433 N C 0.889 176.391 175.510 -0.013 0.000 1.024 433 N CA 1.123 54.194 53.050 0.034 0.000 0.726 433 N CB -1.116 37.391 38.487 0.033 0.000 0.908 433 N HN 1.218 nan 8.380 nan 0.000 0.542 434 G N 0.169 108.948 108.800 -0.035 0.000 5.005 434 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.251 434 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.251 434 G C -0.044 174.826 174.900 -0.050 0.000 1.536 434 G CA 0.219 45.251 45.100 -0.113 0.000 1.060 434 G HN 0.500 nan 8.290 nan 0.000 0.683 435 R N 2.429 122.929 120.500 0.001 0.000 2.501 435 R HA 0.075 4.415 4.340 -0.001 0.000 0.319 435 R C 0.503 176.893 176.300 0.150 0.000 0.913 435 R CA 0.383 56.511 56.100 0.047 0.000 1.104 435 R CB -0.018 30.287 30.300 0.009 0.000 0.901 435 R HN 0.513 nan 8.270 nan 0.000 0.407 436 K N 5.023 125.577 120.400 0.257 0.000 2.405 436 K HA -0.077 4.243 4.320 -0.001 0.000 0.276 436 K C 0.133 176.777 176.600 0.073 0.000 1.099 436 K CA 0.067 56.534 56.287 0.299 0.000 1.120 436 K CB -0.018 32.642 32.500 0.266 0.000 0.877 436 K HN 0.408 nan 8.250 nan 0.000 0.472 437 I N 1.723 122.294 120.570 0.002 0.000 2.428 437 I HA 0.438 4.607 4.170 -0.001 0.000 0.296 437 I C -0.511 175.580 176.117 -0.044 0.000 0.985 437 I CA -0.201 61.084 61.300 -0.025 0.000 1.260 437 I CB 1.508 39.487 38.000 -0.035 0.000 1.389 437 I HN 0.415 nan 8.210 nan 0.000 0.484 438 K N 5.726 126.114 120.400 -0.021 0.000 2.508 438 K HA 0.596 4.916 4.320 -0.001 0.000 0.260 438 K C -0.363 176.239 176.600 0.004 0.000 0.949 438 K CA -0.739 55.537 56.287 -0.018 0.000 0.834 438 K CB 2.469 34.960 32.500 -0.014 0.000 1.365 438 K HN 0.785 nan 8.250 nan 0.000 0.437 439 V N 0.351 120.271 119.914 0.010 0.000 4.056 439 V HA 0.012 4.132 4.120 -0.001 0.000 0.293 439 V C 1.344 177.460 176.094 0.037 0.000 1.051 439 V CA 0.142 62.460 62.300 0.030 0.000 1.099 439 V CB -0.081 31.764 31.823 0.037 0.000 1.176 439 V HN 1.012 nan 8.190 nan 0.000 0.469 440 K N 0.026 120.458 120.400 0.053 0.000 2.780 440 K HA 0.199 4.519 4.320 -0.001 0.000 0.169 440 K C -0.447 176.186 176.600 0.054 0.000 1.121 440 K CA 0.629 56.946 56.287 0.051 0.000 1.272 440 K CB -0.008 32.527 32.500 0.059 0.000 1.772 440 K HN 1.231 nan 8.250 nan 0.000 0.475 441 D N -0.874 119.569 120.400 0.072 0.000 2.289 441 D HA -0.099 4.541 4.640 -0.001 0.000 0.128 441 D C -1.067 175.299 176.300 0.110 0.000 0.893 441 D CA -0.478 53.578 54.000 0.093 0.000 1.186 441 D CB -1.080 39.759 40.800 0.064 0.000 4.254 441 D HN 0.209 nan 8.370 nan 0.000 0.630 442 F N 2.289 122.256 119.950 0.029 0.000 2.629 442 F HA 0.241 4.768 4.527 -0.000 0.000 0.377 442 F C 0.327 176.144 175.800 0.027 0.000 1.101 442 F CA 0.711 58.730 58.000 0.030 0.000 1.301 442 F CB 0.450 39.466 39.000 0.027 0.000 1.062 442 F HN 0.403 nan 8.300 nan 0.000 0.583 443 N N 7.559 125.732 118.700 -0.879 0.000 2.399 443 N HA 0.296 5.035 4.740 -0.001 0.000 0.284 443 N C -2.091 172.775 175.510 -1.073 0.000 1.025 443 N CA -1.922 50.729 53.050 -0.665 0.000 0.885 443 N CB 2.300 40.595 38.487 -0.321 0.000 1.339 443 N HN 0.231 nan 8.380 nan 0.000 0.487 444 P HA -0.027 nan 4.420 nan 0.000 0.223 444 P C 0.224 177.452 177.300 -0.121 0.000 1.151 444 P CA 1.211 64.215 63.100 -0.161 0.000 0.787 444 P CB 0.976 32.756 31.700 0.133 0.000 0.788 445 N N -0.304 118.311 118.700 -0.142 0.000 2.324 445 N HA -0.044 4.695 4.740 -0.001 0.000 0.192 445 N C 1.153 176.605 175.510 -0.095 0.000 1.046 445 N CA 0.134 53.137 53.050 -0.077 0.000 0.898 445 N CB -0.650 37.807 38.487 -0.049 0.000 1.079 445 N HN -0.087 nan 8.380 nan 0.000 0.456 446 N N 1.323 119.953 118.700 -0.118 0.000 2.780 446 N HA 0.023 4.763 4.740 -0.001 0.000 0.250 446 N C -1.106 174.342 175.510 -0.103 0.000 1.409 446 N CA 0.085 53.080 53.050 -0.091 0.000 0.965 446 N CB -0.577 37.860 38.487 -0.083 0.000 1.314 446 N HN 0.182 nan 8.380 nan 0.000 0.526 447 I N 0.208 120.720 120.570 -0.097 0.000 2.533 447 I HA -0.031 4.139 4.170 -0.001 0.000 0.284 447 I C 0.136 176.263 176.117 0.016 0.000 1.109 447 I CA 0.029 61.301 61.300 -0.046 0.000 1.412 447 I CB 1.032 39.040 38.000 0.013 0.000 1.396 447 I HN -0.120 nan 8.210 nan 0.000 0.543 448 V N 8.144 128.083 119.914 0.042 0.000 2.271 448 V HA 0.308 4.427 4.120 -0.001 0.000 0.259 448 V C 0.150 176.296 176.094 0.087 0.000 1.030 448 V CA -0.484 61.852 62.300 0.060 0.000 0.957 448 V CB -0.084 31.778 31.823 0.066 0.000 1.186 448 V HN 0.580 nan 8.190 nan 0.000 0.471 449 I N 0.172 120.803 120.570 0.102 0.000 2.934 449 I HA 0.833 5.003 4.170 -0.001 0.000 0.315 449 I C 0.152 176.295 176.117 0.044 0.000 0.997 449 I CA 0.114 61.489 61.300 0.125 0.000 1.184 449 I CB 2.021 40.149 38.000 0.213 0.000 1.400 449 I HN 0.419 nan 8.210 nan 0.000 0.549 450 S N 2.712 118.403 115.700 -0.016 0.000 2.566 450 S HA 0.814 5.283 4.470 -0.001 0.000 0.298 450 S C -1.143 173.258 174.600 -0.330 0.000 1.083 450 S CA -0.434 57.617 58.200 -0.249 0.000 0.978 450 S CB 1.385 64.448 63.200 -0.229 0.000 1.073 450 S HN 0.825 nan 8.310 nan 0.000 0.491 451 Y N -0.244 119.597 120.300 -0.764 0.000 2.604 451 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 451 Y C -2.308 172.977 175.900 -1.024 0.000 1.158 451 Y CA -1.387 56.107 58.100 -1.010 0.000 1.056 451 Y CB 0.659 38.288 38.460 -1.384 0.000 1.330 451 Y HN 0.527 nan 8.280 nan 0.000 0.457 452 Y N 2.491 122.690 120.300 -0.169 0.000 2.628 452 Y HA 0.541 5.091 4.550 -0.001 0.000 0.354 452 Y C -2.893 173.052 175.900 0.076 0.000 1.061 452 Y CA -2.208 55.861 58.100 -0.052 0.000 1.251 452 Y CB 1.333 39.746 38.460 -0.078 0.000 1.098 452 Y HN 0.405 nan 8.280 nan 0.000 0.626 453 P HA 0.410 nan 4.420 nan 0.000 0.289 453 P C -0.253 177.149 177.300 0.170 0.000 1.300 453 P CA -0.571 62.699 63.100 0.284 0.000 0.828 453 P CB 2.086 33.977 31.700 0.318 0.000 1.235 454 S N -0.708 115.073 115.700 0.134 0.000 2.687 454 S HA 0.218 4.687 4.470 -0.001 0.000 0.283 454 S C 1.320 175.957 174.600 0.061 0.000 1.170 454 S CA -0.613 57.634 58.200 0.079 0.000 1.008 454 S CB 0.831 64.065 63.200 0.058 0.000 1.026 454 S HN 0.348 nan 8.310 nan 0.000 0.541 455 K N 1.419 121.843 120.400 0.041 0.000 2.032 455 K HA -0.246 4.074 4.320 -0.001 0.000 0.218 455 K C 2.044 178.658 176.600 0.024 0.000 1.054 455 K CA 2.086 58.391 56.287 0.029 0.000 0.941 455 K CB -0.255 32.257 32.500 0.019 0.000 0.720 455 K HN 0.522 nan 8.250 nan 0.000 0.449 456 K N 0.576 120.987 120.400 0.019 0.000 2.173 456 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 456 K C 0.114 176.719 176.600 0.009 0.000 1.046 456 K CA 0.997 57.290 56.287 0.010 0.000 0.929 456 K CB -0.097 32.406 32.500 0.005 0.000 0.720 456 K HN 0.027 nan 8.250 nan 0.000 0.453 457 I N 3.443 124.027 120.570 0.022 0.000 2.792 457 I HA -0.111 4.059 4.170 -0.001 0.000 0.284 457 I C 0.153 176.273 176.117 0.006 0.000 1.166 457 I CA -0.156 61.155 61.300 0.019 0.000 1.375 457 I CB -1.013 37.028 38.000 0.068 0.000 1.421 457 I HN 0.246 nan 8.210 nan 0.000 0.544 458 D N 6.189 126.582 120.400 -0.013 0.000 2.487 458 D HA -0.024 4.616 4.640 -0.001 0.000 0.243 458 D C 0.839 177.123 176.300 -0.027 0.000 1.154 458 D CA 0.362 54.352 54.000 -0.016 0.000 0.876 458 D CB 1.019 41.806 40.800 -0.022 0.000 1.161 458 D HN 0.453 nan 8.370 nan 0.000 0.478 459 L N 3.172 124.386 121.223 -0.016 0.000 2.362 459 L HA 0.043 4.383 4.340 -0.001 0.000 0.204 459 L C 2.320 179.177 176.870 -0.022 0.000 1.060 459 L CA -0.046 54.780 54.840 -0.024 0.000 0.827 459 L CB -0.161 41.908 42.059 0.017 0.000 1.027 459 L HN 0.480 nan 8.230 nan 0.000 0.474 460 E N 1.036 121.232 120.200 -0.008 0.000 2.153 460 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 460 E C 1.997 178.590 176.600 -0.011 0.000 0.988 460 E CA 1.170 57.568 56.400 -0.005 0.000 0.811 460 E CB 0.220 29.919 29.700 -0.001 0.000 0.746 460 E HN 0.281 nan 8.360 nan 0.000 0.466 461 K N 0.325 120.714 120.400 -0.018 0.000 2.009 461 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 461 K C 2.354 178.938 176.600 -0.028 0.000 1.049 461 K CA 1.218 57.493 56.287 -0.021 0.000 0.929 461 K CB -0.225 32.260 32.500 -0.026 0.000 0.714 461 K HN 0.080 nan 8.250 nan 0.000 0.440 462 L N 1.660 122.852 121.223 -0.053 0.000 1.989 462 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 462 L C 2.134 178.976 176.870 -0.046 0.000 1.071 462 L CA 1.756 56.551 54.840 -0.074 0.000 0.749 462 L CB -0.607 41.345 42.059 -0.178 0.000 0.890 462 L HN 0.090 nan 8.230 nan 0.000 0.431 463 R N -0.635 119.842 120.500 -0.039 0.000 2.293 463 R HA -0.124 4.216 4.340 -0.001 0.000 0.219 463 R C 1.614 177.921 176.300 0.011 0.000 1.091 463 R CA 0.780 56.882 56.100 0.004 0.000 1.004 463 R CB -0.223 30.091 30.300 0.023 0.000 0.865 463 R HN 0.447 nan 8.270 nan 0.000 0.469 464 N N 0.305 119.008 118.700 0.005 0.000 2.457 464 N HA -0.085 4.655 4.740 -0.001 0.000 0.180 464 N C 0.775 176.296 175.510 0.018 0.000 1.050 464 N CA 0.947 54.003 53.050 0.010 0.000 0.906 464 N CB 0.343 38.833 38.487 0.005 0.000 0.968 464 N HN 0.258 nan 8.380 nan 0.000 0.445 465 K N -0.959 119.456 120.400 0.024 0.000 2.344 465 K HA 0.222 4.542 4.320 -0.001 0.000 0.200 465 K C 0.158 176.788 176.600 0.050 0.000 1.132 465 K CA 0.135 56.448 56.287 0.043 0.000 0.935 465 K CB 0.276 32.807 32.500 0.052 0.000 1.089 465 K HN -0.153 nan 8.250 nan 0.000 0.496 466 V N 4.424 124.368 119.914 0.050 0.000 2.446 466 V HA 0.023 4.142 4.120 -0.001 0.000 0.276 466 V C 1.328 177.445 176.094 0.037 0.000 1.030 466 V CA 0.040 62.374 62.300 0.057 0.000 1.033 466 V CB 0.870 32.741 31.823 0.079 0.000 0.993 466 V HN 0.294 nan 8.190 nan 0.000 0.477 467 K N 4.592 125.005 120.400 0.022 0.000 2.432 467 K HA 0.091 4.410 4.320 -0.001 0.000 0.196 467 K C 0.744 177.352 176.600 0.013 0.000 1.038 467 K CA 1.042 57.335 56.287 0.011 0.000 0.986 467 K CB 0.185 32.681 32.500 -0.006 0.000 0.782 467 K HN 0.655 nan 8.250 nan 0.000 0.485 468 R N 0.230 120.743 120.500 0.021 0.000 2.510 468 R HA 0.323 4.663 4.340 -0.001 0.000 0.287 468 R C -1.718 174.588 176.300 0.009 0.000 1.084 468 R CA -0.673 55.436 56.100 0.015 0.000 0.934 468 R CB 2.275 32.587 30.300 0.020 0.000 1.201 468 R HN -0.091 nan 8.270 nan 0.000 0.431 469 V N 3.976 123.879 119.914 -0.019 0.000 2.532 469 V HA 0.612 4.731 4.120 -0.001 0.000 0.295 469 V C 0.166 176.141 176.094 -0.198 0.000 1.041 469 V CA -0.689 61.569 62.300 -0.069 0.000 0.926 469 V CB 1.631 33.429 31.823 -0.042 0.000 0.992 469 V HN 0.619 nan 8.190 nan 0.000 0.457 470 R N 3.663 123.953 120.500 -0.349 0.000 2.740 470 R HA 0.699 5.038 4.340 -0.001 0.000 0.273 470 R C -1.559 174.218 176.300 -0.872 0.000 0.998 470 R CA -0.745 54.953 56.100 -0.669 0.000 0.900 470 R CB 2.664 32.506 30.300 -0.763 0.000 1.223 470 R HN 0.630 nan 8.270 nan 0.000 0.466 471 I N 2.233 122.148 120.570 -1.091 0.000 2.628 471 I HA 0.147 4.317 4.170 -0.001 0.000 0.271 471 I C -0.131 175.549 176.117 -0.730 0.000 1.237 471 I CA -0.047 60.720 61.300 -0.889 0.000 1.036 471 I CB 0.954 38.457 38.000 -0.827 0.000 1.285 471 I HN 0.574 nan 8.210 nan 0.000 0.500 472 F N 2.601 122.268 119.950 -0.471 0.000 2.797 472 F HA 0.253 4.780 4.527 -0.001 0.000 0.302 472 F C 1.940 177.527 175.800 -0.355 0.000 1.130 472 F CA 0.549 58.100 58.000 -0.748 0.000 1.387 472 F CB 0.374 38.075 39.000 -2.165 0.000 1.107 472 F HN 0.616 nan 8.300 nan 0.000 0.577 473 G N 0.799 109.669 108.800 0.117 0.000 2.137 473 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.237 473 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.237 473 G C 0.084 175.138 174.900 0.256 0.000 1.002 473 G CA -0.006 45.227 45.100 0.223 0.000 0.702 473 G HN 0.819 nan 8.290 nan 0.000 0.515 474 A N -1.102 121.902 122.820 0.307 0.000 3.124 474 A HA 0.647 4.966 4.320 -0.001 0.000 0.295 474 A C 0.370 178.135 177.584 0.302 0.000 1.199 474 A CA 0.631 52.864 52.037 0.326 0.000 0.845 474 A CB -0.165 19.108 19.000 0.454 0.000 1.381 474 A HN 1.083 nan 8.150 nan 0.000 0.537 475 F N 1.697 121.663 119.950 0.027 0.000 2.111 475 F HA -0.245 4.282 4.527 -0.001 0.000 0.300 475 F C 2.072 177.914 175.800 0.071 0.000 1.088 475 F CA 2.976 60.990 58.000 0.024 0.000 1.243 475 F CB 0.086 39.004 39.000 -0.137 0.000 0.996 475 F HN 0.549 nan 8.300 nan 0.000 0.483 476 G N 0.374 109.276 108.800 0.170 0.000 2.587 476 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.217 476 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.217 476 G C 1.452 176.338 174.900 -0.024 0.000 1.240 476 G CA 1.005 46.142 45.100 0.062 0.000 0.794 476 G HN 0.437 nan 8.290 nan 0.000 0.580 477 L N 0.789 122.021 121.223 0.015 0.000 2.261 477 L HA 0.015 4.354 4.340 -0.001 0.000 0.216 477 L C 2.423 179.302 176.870 0.014 0.000 1.114 477 L CA 2.146 56.940 54.840 -0.077 0.000 0.777 477 L CB -0.558 41.394 42.059 -0.177 0.000 0.910 477 L HN 0.434 nan 8.230 nan 0.000 0.440 478 E N -1.021 119.240 120.200 0.102 0.000 2.072 478 E HA -0.206 4.144 4.350 -0.001 0.000 0.190 478 E C 2.187 178.795 176.600 0.013 0.000 0.982 478 E CA 1.401 57.870 56.400 0.114 0.000 0.803 478 E CB -0.168 29.595 29.700 0.106 0.000 0.755 478 E HN 0.527 nan 8.360 nan 0.000 0.453 479 M N -0.003 119.490 119.600 -0.179 0.000 2.082 479 M HA -0.275 4.205 4.480 -0.001 0.000 0.258 479 M C 2.407 178.666 176.300 -0.070 0.000 1.069 479 M CA 1.267 56.465 55.300 -0.170 0.000 1.102 479 M CB -0.314 32.163 32.600 -0.206 0.000 1.336 479 M HN 0.279 nan 8.290 nan 0.000 0.404 480 C N -0.982 118.235 119.300 -0.139 0.000 2.410 480 C HA -0.187 4.272 4.460 -0.001 0.000 0.281 480 C C 2.430 177.357 174.990 -0.106 0.000 1.318 480 C CA 0.578 59.444 59.018 -0.253 0.000 1.776 480 C CB -1.286 25.922 27.740 -0.887 0.000 1.942 480 C HN 0.487 nan 8.230 nan 0.000 0.508 481 Y N 0.743 120.956 120.300 -0.145 0.000 2.421 481 Y HA -0.108 4.442 4.550 -0.001 0.000 0.292 481 Y C 2.326 178.248 175.900 0.036 0.000 1.136 481 Y CA 1.257 59.352 58.100 -0.008 0.000 1.255 481 Y CB -0.407 38.086 38.460 0.055 0.000 0.991 481 Y HN 0.234 nan 8.280 nan 0.000 0.552 482 V N -1.292 118.705 119.914 0.138 0.000 2.591 482 V HA -0.174 3.946 4.120 -0.001 0.000 0.249 482 V C 2.397 178.527 176.094 0.060 0.000 1.053 482 V CA 1.007 63.363 62.300 0.094 0.000 1.068 482 V CB -1.468 30.397 31.823 0.069 0.000 0.689 482 V HN 0.344 nan 8.190 nan 0.000 0.462 483 A N 2.514 125.360 122.820 0.042 0.000 1.827 483 A HA -0.277 4.042 4.320 -0.001 0.000 0.215 483 A C 2.262 179.878 177.584 0.055 0.000 1.212 483 A CA 2.493 54.559 52.037 0.048 0.000 0.624 483 A CB -0.789 18.262 19.000 0.085 0.000 0.853 483 A HN 0.682 nan 8.150 nan 0.000 0.450 484 K N -1.351 119.098 120.400 0.081 0.000 2.286 484 K HA 0.082 4.401 4.320 -0.001 0.000 0.203 484 K C 1.009 177.615 176.600 0.011 0.000 1.045 484 K CA 1.684 57.989 56.287 0.030 0.000 0.935 484 K CB -0.585 31.911 32.500 -0.007 0.000 0.737 484 K HN 1.401 nan 8.250 nan 0.000 0.460 485 G N -0.471 108.349 108.800 0.032 0.000 2.143 485 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.175 485 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.175 485 G C 0.554 175.490 174.900 0.060 0.000 1.004 485 G CA 0.219 45.345 45.100 0.043 0.000 0.671 485 G HN 0.344 nan 8.290 nan 0.000 0.512 486 T N 0.058 114.663 114.554 0.085 0.000 2.814 486 T HA 0.333 4.683 4.350 -0.001 0.000 0.254 486 T C 1.290 176.087 174.700 0.161 0.000 1.037 486 T CA 0.681 62.861 62.100 0.133 0.000 1.143 486 T CB 0.251 69.248 68.868 0.214 0.000 0.866 486 T HN 0.326 nan 8.240 nan 0.000 0.431 487 L N 1.950 123.288 121.223 0.193 0.000 2.334 487 L HA 0.362 4.702 4.340 -0.001 0.000 0.277 487 L C 0.410 177.363 176.870 0.138 0.000 1.075 487 L CA -0.522 54.423 54.840 0.175 0.000 0.804 487 L CB 1.138 43.321 42.059 0.206 0.000 1.174 487 L HN 0.013 nan 8.230 nan 0.000 0.438 488 D N 1.399 121.877 120.400 0.129 0.000 2.355 488 D HA 0.291 4.931 4.640 -0.001 0.000 0.218 488 D C 0.346 176.751 176.300 0.175 0.000 1.004 488 D CA 0.609 54.692 54.000 0.138 0.000 0.880 488 D CB 0.535 41.407 40.800 0.119 0.000 0.911 488 D HN 0.617 nan 8.370 nan 0.000 0.528 489 A N -1.055 121.873 122.820 0.181 0.000 2.361 489 A HA 0.590 4.910 4.320 -0.001 0.000 0.297 489 A C -1.891 175.828 177.584 0.225 0.000 1.036 489 A CA -0.472 51.699 52.037 0.223 0.000 0.589 489 A CB 1.001 20.172 19.000 0.284 0.000 1.418 489 A HN 0.270 nan 8.150 nan 0.000 0.539 490 V N 0.505 120.611 119.914 0.320 0.000 2.882 490 V HA 0.540 4.660 4.120 -0.001 0.000 0.259 490 V C -1.993 174.441 176.094 0.567 0.000 1.667 490 V CA -0.296 62.172 62.300 0.280 0.000 0.886 490 V CB 0.793 32.681 31.823 0.108 0.000 1.198 490 V HN 1.980 nan 8.190 nan 0.000 0.473 491 F N 3.540 123.786 119.950 0.493 0.000 2.679 491 F HA 0.981 5.508 4.527 -0.000 0.000 0.341 491 F C -0.348 175.711 175.800 0.431 0.000 1.095 491 F CA -0.906 57.378 58.000 0.472 0.000 1.004 491 F CB 1.419 40.568 39.000 0.249 0.000 1.388 491 F HN 0.454 nan 8.300 nan 0.000 0.505 492 D N 0.654 121.260 120.400 0.344 0.000 2.351 492 D HA 0.155 4.795 4.640 -0.001 0.000 0.235 492 D C -0.291 176.064 176.300 0.091 0.000 1.331 492 D CA -0.201 53.849 54.000 0.083 0.000 0.959 492 D CB 1.694 42.254 40.800 -0.400 0.000 1.432 492 D HN 0.654 nan 8.370 nan 0.000 0.544 493 V N 2.172 122.200 119.914 0.190 0.000 3.649 493 V HA 0.277 4.397 4.120 -0.001 0.000 0.275 493 V C 0.762 176.893 176.094 0.060 0.000 1.281 493 V CA 0.116 62.485 62.300 0.114 0.000 1.143 493 V CB -0.691 31.211 31.823 0.132 0.000 0.892 493 V HN 0.434 nan 8.190 nan 0.000 0.441 494 R N 1.292 121.822 120.500 0.050 0.000 3.070 494 R HA 0.471 4.811 4.340 -0.001 0.000 0.252 494 R C -2.555 173.728 176.300 -0.029 0.000 1.370 494 R CA -1.846 54.264 56.100 0.018 0.000 1.482 494 R CB -0.272 30.049 30.300 0.035 0.000 1.220 494 R HN 0.216 nan 8.270 nan 0.000 0.622 495 P HA -0.132 nan 4.420 nan 0.000 0.212 495 P C -0.482 176.771 177.300 -0.078 0.000 0.974 495 P CA 0.648 63.712 63.100 -0.061 0.000 1.226 495 P CB 0.178 31.855 31.700 -0.039 0.000 1.258 496 K N 0.654 120.981 120.400 -0.121 0.000 2.462 496 K HA 0.102 4.421 4.320 -0.001 0.000 0.201 496 K C 0.694 177.203 176.600 -0.151 0.000 1.268 496 K CA -0.204 56.011 56.287 -0.120 0.000 0.933 496 K CB 0.333 32.760 32.500 -0.122 0.000 1.162 496 K HN 0.149 nan 8.250 nan 0.000 0.527 497 V N 3.721 123.493 119.914 -0.237 0.000 2.599 497 V HA -0.047 4.073 4.120 -0.001 0.000 0.300 497 V C 0.064 176.061 176.094 -0.161 0.000 1.034 497 V CA 0.462 62.608 62.300 -0.255 0.000 1.115 497 V CB 0.086 31.608 31.823 -0.502 0.000 0.934 497 V HN 0.233 nan 8.190 nan 0.000 0.485 498 R N 4.555 124.988 120.500 -0.111 0.000 3.055 498 R HA 0.747 5.086 4.340 -0.001 0.000 0.231 498 R C 1.299 177.522 176.300 -0.128 0.000 1.443 498 R CA -0.252 55.792 56.100 -0.093 0.000 1.063 498 R CB 0.357 30.625 30.300 -0.054 0.000 1.514 498 R HN 0.608 nan 8.270 nan 0.000 0.510 499 A N 0.650 123.400 122.820 -0.117 0.000 1.841 499 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 499 A C 2.145 179.643 177.584 -0.144 0.000 1.199 499 A CA 2.443 54.367 52.037 -0.188 0.000 0.621 499 A CB -1.401 17.577 19.000 -0.037 0.000 0.835 499 A HN 0.543 nan 8.150 nan 0.000 0.445 500 V N -1.274 118.615 119.914 -0.041 0.000 2.453 500 V HA -0.297 3.822 4.120 -0.001 0.000 0.252 500 V C 1.658 177.754 176.094 0.003 0.000 1.068 500 V CA 2.508 64.811 62.300 0.004 0.000 1.070 500 V CB -1.105 30.736 31.823 0.030 0.000 0.664 500 V HN 0.533 nan 8.190 nan 0.000 0.461 501 D N 1.444 121.838 120.400 -0.009 0.000 2.162 501 D HA 0.039 4.679 4.640 -0.001 0.000 0.203 501 D C 1.807 178.130 176.300 0.038 0.000 0.967 501 D CA 1.988 56.009 54.000 0.034 0.000 0.840 501 D CB 0.156 40.984 40.800 0.048 0.000 0.972 501 D HN 0.766 nan 8.370 nan 0.000 0.482 502 I N -2.630 117.927 120.570 -0.022 0.000 4.025 502 I HA 0.383 4.552 4.170 -0.001 0.000 0.336 502 I C 1.779 177.844 176.117 -0.087 0.000 1.390 502 I CA -0.387 60.904 61.300 -0.014 0.000 1.099 502 I CB 0.430 38.443 38.000 0.020 0.000 1.049 502 I HN -0.245 nan 8.210 nan 0.000 0.394 503 A N 1.875 124.631 122.820 -0.107 0.000 1.824 503 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 503 A C 2.531 180.237 177.584 0.203 0.000 1.209 503 A CA 2.438 54.518 52.037 0.073 0.000 0.614 503 A CB -1.411 17.731 19.000 0.236 0.000 0.852 503 A HN 0.568 nan 8.150 nan 0.000 0.447 504 S N -0.372 115.347 115.700 0.031 0.000 2.389 504 S HA -0.211 4.259 4.470 -0.001 0.000 0.231 504 S C 1.955 176.513 174.600 -0.071 0.000 1.052 504 S CA 2.460 60.597 58.200 -0.106 0.000 1.053 504 S CB -0.685 62.412 63.200 -0.173 0.000 0.886 504 S HN 0.455 nan 8.310 nan 0.000 0.456 505 S N -0.206 115.485 115.700 -0.015 0.000 2.501 505 S HA 0.142 4.612 4.470 -0.001 0.000 0.220 505 S C 1.238 175.865 174.600 0.045 0.000 0.997 505 S CA 0.381 58.566 58.200 -0.025 0.000 0.919 505 S CB -0.511 62.657 63.200 -0.053 0.000 0.778 505 S HN 0.704 nan 8.310 nan 0.000 0.523 506 Y N 2.942 123.249 120.300 0.011 0.000 2.081 506 Y HA -0.187 4.362 4.550 -0.001 0.000 0.280 506 Y C 1.683 177.644 175.900 0.101 0.000 1.163 506 Y CA 1.341 59.490 58.100 0.081 0.000 1.135 506 Y CB -0.604 37.955 38.460 0.164 0.000 0.970 506 Y HN 0.202 nan 8.280 nan 0.000 0.498 507 I N -0.149 120.392 120.570 -0.048 0.000 2.530 507 I HA -0.319 3.850 4.170 -0.001 0.000 0.257 507 I C 2.113 178.127 176.117 -0.172 0.000 1.179 507 I CA 1.302 62.519 61.300 -0.138 0.000 1.440 507 I CB -0.298 37.678 38.000 -0.040 0.000 1.087 507 I HN 0.342 nan 8.210 nan 0.000 0.440 508 I N -0.459 120.026 120.570 -0.141 0.000 2.628 508 I HA -0.164 4.006 4.170 -0.001 0.000 0.255 508 I C 2.412 178.469 176.117 -0.100 0.000 1.119 508 I CA 0.636 61.866 61.300 -0.118 0.000 1.448 508 I CB -0.185 37.769 38.000 -0.078 0.000 1.133 508 I HN 0.299 nan 8.210 nan 0.000 0.438 509 C N 0.556 119.804 119.300 -0.087 0.000 2.450 509 C HA -0.030 4.430 4.460 -0.001 0.000 0.279 509 C C 2.638 177.579 174.990 -0.081 0.000 1.335 509 C CA 0.041 59.026 59.018 -0.056 0.000 1.749 509 C CB -0.824 26.908 27.740 -0.014 0.000 1.963 509 C HN 0.372 nan 8.230 nan 0.000 0.501 510 K N 1.451 121.752 120.400 -0.166 0.000 1.987 510 K HA -0.123 4.197 4.320 -0.001 0.000 0.216 510 K C 1.587 178.118 176.600 -0.116 0.000 1.051 510 K CA 1.483 57.657 56.287 -0.188 0.000 0.942 510 K CB -0.735 31.538 32.500 -0.377 0.000 0.722 510 K HN 0.300 nan 8.250 nan 0.000 0.444 511 E N -0.099 120.028 120.200 -0.122 0.000 2.428 511 E HA -0.025 4.325 4.350 -0.001 0.000 0.199 511 E C -0.099 176.441 176.600 -0.100 0.000 1.172 511 E CA 0.214 56.558 56.400 -0.094 0.000 0.941 511 E CB -0.285 29.357 29.700 -0.097 0.000 1.001 511 E HN 0.326 nan 8.360 nan 0.000 0.501 512 A N -2.218 120.555 122.820 -0.079 0.000 2.574 512 A HA 0.476 4.795 4.320 -0.001 0.000 0.246 512 A C 1.215 178.779 177.584 -0.033 0.000 1.025 512 A CA 0.401 52.397 52.037 -0.068 0.000 1.043 512 A CB 0.111 19.069 19.000 -0.069 0.000 1.177 512 A HN 0.184 nan 8.150 nan 0.000 0.526 513 G N -1.031 107.754 108.800 -0.025 0.000 2.179 513 G HA2 0.202 4.162 3.960 -0.001 0.000 0.220 513 G HA3 0.202 4.162 3.960 -0.001 0.000 0.220 513 G C 0.617 175.525 174.900 0.014 0.000 0.990 513 G CA 0.420 45.518 45.100 -0.002 0.000 0.646 513 G HN 1.888 nan 8.290 nan 0.000 0.517 514 A N 0.367 123.194 122.820 0.012 0.000 2.332 514 A HA 0.779 5.098 4.320 -0.001 0.000 0.258 514 A C 0.650 178.260 177.584 0.043 0.000 1.087 514 A CA -0.131 51.928 52.037 0.037 0.000 0.802 514 A CB 0.343 19.369 19.000 0.044 0.000 1.042 514 A HN 1.004 nan 8.150 nan 0.000 0.489 515 L N 0.762 122.023 121.223 0.064 0.000 2.360 515 L HA 0.633 4.973 4.340 -0.001 0.000 0.271 515 L C -0.572 176.366 176.870 0.112 0.000 1.057 515 L CA -0.310 54.574 54.840 0.074 0.000 0.803 515 L CB 0.802 42.898 42.059 0.062 0.000 1.207 515 L HN 0.508 nan 8.230 nan 0.000 0.445 516 I N 1.099 121.754 120.570 0.142 0.000 2.512 516 I HA 0.390 4.560 4.170 -0.001 0.000 0.287 516 I C -0.791 175.427 176.117 0.168 0.000 1.069 516 I CA -0.089 61.329 61.300 0.198 0.000 1.056 516 I CB 2.362 40.554 38.000 0.320 0.000 1.229 516 I HN 0.583 nan 8.210 nan 0.000 0.429 517 T N 3.722 118.362 114.554 0.143 0.000 3.011 517 T HA 0.259 4.609 4.350 -0.001 0.000 0.303 517 T C -0.686 174.063 174.700 0.081 0.000 0.997 517 T CA -0.761 61.395 62.100 0.094 0.000 1.007 517 T CB 1.387 70.296 68.868 0.069 0.000 1.017 517 T HN 0.678 nan 8.240 nan 0.000 0.443 518 D N 1.718 122.152 120.400 0.057 0.000 2.372 518 D HA 0.029 4.669 4.640 -0.001 0.000 0.243 518 D C 1.533 177.846 176.300 0.020 0.000 1.297 518 D CA -0.504 53.520 54.000 0.040 0.000 0.958 518 D CB 0.719 41.533 40.800 0.024 0.000 1.114 518 D HN 0.536 nan 8.370 nan 0.000 0.496 519 E N -0.054 120.151 120.200 0.008 0.000 2.209 519 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 519 E C 0.105 176.690 176.600 -0.025 0.000 0.993 519 E CA 0.903 57.295 56.400 -0.014 0.000 0.819 519 E CB -0.633 29.058 29.700 -0.014 0.000 0.745 519 E HN 0.445 nan 8.360 nan 0.000 0.477 520 N N 0.926 119.618 118.700 -0.014 0.000 2.389 520 N HA 0.114 4.854 4.740 -0.001 0.000 0.237 520 N C 0.700 176.201 175.510 -0.016 0.000 1.148 520 N CA 0.651 53.691 53.050 -0.018 0.000 0.854 520 N CB 0.834 39.313 38.487 -0.014 0.000 1.115 520 N HN 0.445 nan 8.380 nan 0.000 0.492 521 G N 0.586 109.377 108.800 -0.016 0.000 2.189 521 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.267 521 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.267 521 G C -0.137 174.765 174.900 0.003 0.000 0.975 521 G CA 0.188 45.281 45.100 -0.011 0.000 0.644 521 G HN 0.350 nan 8.290 nan 0.000 0.537 522 D N 0.686 121.090 120.400 0.007 0.000 2.198 522 D HA 0.418 5.058 4.640 -0.001 0.000 0.245 522 D C 0.619 176.935 176.300 0.027 0.000 1.079 522 D CA -0.453 53.554 54.000 0.012 0.000 0.854 522 D CB 1.230 42.032 40.800 0.003 0.000 1.148 522 D HN 0.260 nan 8.370 nan 0.000 0.456 523 E N 2.523 122.743 120.200 0.033 0.000 2.877 523 E HA -0.111 4.239 4.350 -0.001 0.000 0.230 523 E C -0.500 176.131 176.600 0.052 0.000 1.126 523 E CA 0.008 56.441 56.400 0.054 0.000 0.946 523 E CB -0.438 29.289 29.700 0.045 0.000 0.965 523 E HN 0.331 nan 8.360 nan 0.000 0.529 524 L N 4.826 126.097 121.223 0.081 0.000 2.640 524 L HA -0.093 4.247 4.340 -0.001 0.000 0.280 524 L C -0.111 176.773 176.870 0.024 0.000 1.229 524 L CA 1.332 56.216 54.840 0.073 0.000 0.919 524 L CB 0.156 42.290 42.059 0.125 0.000 1.168 524 L HN 0.527 nan 8.230 nan 0.000 0.496 525 K N 6.541 126.924 120.400 -0.029 0.000 2.664 525 K HA 0.327 4.647 4.320 -0.001 0.000 0.234 525 K C -0.939 175.555 176.600 -0.176 0.000 0.980 525 K CA -0.404 55.783 56.287 -0.166 0.000 0.996 525 K CB 0.811 33.226 32.500 -0.142 0.000 1.190 525 K HN 0.340 nan 8.250 nan 0.000 0.479 526 F N -1.136 118.667 119.950 -0.245 0.000 2.410 526 F HA 0.556 5.083 4.527 -0.000 0.000 0.324 526 F C 0.196 175.870 175.800 -0.210 0.000 1.093 526 F CA -0.956 56.916 58.000 -0.214 0.000 1.028 526 F CB 0.732 39.586 39.000 -0.244 0.000 1.309 526 F HN 0.203 nan 8.300 nan 0.000 0.499 527 D N 0.218 120.645 120.400 0.044 0.000 2.440 527 D HA 0.408 5.048 4.640 -0.001 0.000 0.258 527 D C -0.874 175.493 176.300 0.112 0.000 1.092 527 D CA -0.414 53.569 54.000 -0.028 0.000 1.016 527 D CB 1.799 42.588 40.800 -0.018 0.000 1.141 527 D HN 0.494 nan 8.370 nan 0.000 0.552 528 L N 2.751 123.995 121.223 0.036 0.000 2.360 528 L HA 0.355 4.695 4.340 -0.001 0.000 0.265 528 L C -0.058 176.856 176.870 0.074 0.000 1.066 528 L CA -0.395 54.501 54.840 0.094 0.000 0.929 528 L CB -0.210 41.894 42.059 0.074 0.000 1.306 528 L HN 0.341 nan 8.230 nan 0.000 0.434 529 N N 0.338 119.080 118.700 0.069 0.000 2.732 529 N HA 0.593 5.332 4.740 -0.001 0.000 0.259 529 N C 0.314 175.846 175.510 0.037 0.000 1.402 529 N CA -0.636 52.442 53.050 0.046 0.000 0.829 529 N CB 1.752 40.257 38.487 0.030 0.000 1.495 529 N HN 0.098 nan 8.380 nan 0.000 0.511 530 A N 0.786 123.624 122.820 0.031 0.000 1.840 530 A HA 0.068 4.388 4.320 -0.001 0.000 0.214 530 A C 1.206 178.796 177.584 0.010 0.000 1.198 530 A CA 1.421 53.471 52.037 0.023 0.000 0.608 530 A CB -1.182 17.832 19.000 0.025 0.000 0.839 530 A HN 0.762 nan 8.150 nan 0.000 0.443 531 T N 0.046 114.605 114.554 0.009 0.000 2.718 531 T HA 0.334 4.683 4.350 -0.001 0.000 0.377 531 T C -0.297 174.400 174.700 -0.004 0.000 1.072 531 T CA 0.654 62.755 62.100 0.001 0.000 1.065 531 T CB -0.353 68.517 68.868 0.003 0.000 1.194 531 T HN 0.500 nan 8.240 nan 0.000 0.517 532 D N 0.515 120.910 120.400 -0.008 0.000 5.148 532 D HA -0.110 4.529 4.640 -0.001 0.000 0.234 532 D C -0.660 175.625 176.300 -0.025 0.000 1.348 532 D CA 0.305 54.297 54.000 -0.012 0.000 1.228 532 D CB -0.181 40.617 40.800 -0.003 0.000 0.664 532 D HN 0.310 nan 8.370 nan 0.000 0.328 533 R N 2.419 122.900 120.500 -0.032 0.000 2.233 533 R HA 0.433 4.772 4.340 -0.001 0.000 0.334 533 R C 0.126 176.393 176.300 -0.054 0.000 1.037 533 R CA -0.698 55.372 56.100 -0.050 0.000 0.920 533 R CB 0.286 30.557 30.300 -0.049 0.000 1.137 533 R HN 0.431 nan 8.270 nan 0.000 0.492 534 L N -0.454 120.728 121.223 -0.068 0.000 2.400 534 L HA 0.513 4.852 4.340 -0.001 0.000 0.264 534 L C 0.363 177.186 176.870 -0.078 0.000 1.061 534 L CA -0.892 53.915 54.840 -0.056 0.000 0.799 534 L CB 0.742 42.779 42.059 -0.037 0.000 1.240 534 L HN 0.234 nan 8.230 nan 0.000 0.461 535 N N 0.247 118.920 118.700 -0.044 0.000 2.379 535 N HA 0.662 5.402 4.740 -0.001 0.000 0.260 535 N C -0.990 174.511 175.510 -0.015 0.000 1.254 535 N CA -0.311 52.720 53.050 -0.032 0.000 0.958 535 N CB 1.746 40.233 38.487 -0.001 0.000 1.208 535 N HN 0.678 nan 8.380 nan 0.000 0.532 536 I N 0.082 120.674 120.570 0.036 0.000 2.639 536 I HA 0.236 4.406 4.170 -0.001 0.000 0.293 536 I C -1.969 174.302 176.117 0.258 0.000 1.762 536 I CA -0.276 61.099 61.300 0.124 0.000 0.993 536 I CB 1.214 39.291 38.000 0.128 0.000 1.518 536 I HN 0.404 nan 8.210 nan 0.000 0.517 537 I N 7.740 128.468 120.570 0.263 0.000 2.476 537 I HA 0.383 4.552 4.170 -0.001 0.000 0.281 537 I C -1.068 175.211 176.117 0.271 0.000 1.040 537 I CA -0.784 60.688 61.300 0.287 0.000 1.094 537 I CB 1.857 39.946 38.000 0.148 0.000 1.219 537 I HN 0.187 nan 8.210 nan 0.000 0.450 538 V N 6.062 126.161 119.914 0.308 0.000 2.350 538 V HA 0.688 4.808 4.120 -0.001 0.000 0.276 538 V C 0.323 176.525 176.094 0.180 0.000 1.028 538 V CA -0.338 62.082 62.300 0.200 0.000 0.860 538 V CB 1.156 33.045 31.823 0.111 0.000 0.990 538 V HN 0.762 nan 8.190 nan 0.000 0.453 539 A N 3.535 126.443 122.820 0.146 0.000 2.386 539 A HA 0.580 4.900 4.320 -0.001 0.000 0.311 539 A C 0.929 178.583 177.584 0.117 0.000 1.068 539 A CA -0.630 51.491 52.037 0.141 0.000 0.743 539 A CB 1.248 20.320 19.000 0.120 0.000 1.258 539 A HN 0.609 nan 8.150 nan 0.000 0.429 540 N N 0.795 119.577 118.700 0.136 0.000 2.069 540 N HA -0.174 4.566 4.740 -0.001 0.000 0.196 540 N C 0.921 176.502 175.510 0.118 0.000 1.024 540 N CA 2.530 55.662 53.050 0.137 0.000 0.869 540 N CB -0.045 38.557 38.487 0.191 0.000 1.035 540 N HN 1.076 nan 8.380 nan 0.000 0.434 541 S N -2.955 112.810 115.700 0.108 0.000 3.319 541 S HA 0.346 4.815 4.470 -0.001 0.000 0.310 541 S C 0.510 175.116 174.600 0.009 0.000 1.223 541 S CA -0.241 57.995 58.200 0.060 0.000 1.189 541 S CB 0.875 64.120 63.200 0.074 0.000 1.514 541 S HN 0.038 nan 8.310 nan 0.000 0.554 542 K N 0.440 120.811 120.400 -0.047 0.000 2.306 542 K HA 0.394 4.714 4.320 -0.001 0.000 0.200 542 K C 1.689 178.189 176.600 -0.168 0.000 1.083 542 K CA 0.980 57.220 56.287 -0.079 0.000 0.959 542 K CB -0.388 32.073 32.500 -0.065 0.000 0.994 542 K HN 0.544 nan 8.250 nan 0.000 0.492 543 E N 0.498 120.514 120.200 -0.306 0.000 2.130 543 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 543 E C 1.742 178.027 176.600 -0.526 0.000 0.998 543 E CA 1.817 57.890 56.400 -0.546 0.000 0.806 543 E CB -0.209 28.880 29.700 -1.017 0.000 0.738 543 E HN 0.267 nan 8.360 nan 0.000 0.459 544 M N 0.169 119.537 119.600 -0.388 0.000 2.062 544 M HA -0.084 4.395 4.480 -0.001 0.000 0.259 544 M C 1.981 178.265 176.300 -0.027 0.000 1.076 544 M CA 1.191 56.473 55.300 -0.031 0.000 1.122 544 M CB -0.492 32.218 32.600 0.183 0.000 1.312 544 M HN 0.227 nan 8.290 nan 0.000 0.412 545 L N 0.754 121.961 121.223 -0.027 0.000 2.064 545 L HA -0.304 4.035 4.340 -0.001 0.000 0.216 545 L C 1.758 178.588 176.870 -0.066 0.000 1.077 545 L CA 2.231 57.053 54.840 -0.030 0.000 0.766 545 L CB -1.368 40.680 42.059 -0.018 0.000 0.890 545 L HN 0.409 nan 8.230 nan 0.000 0.435 546 D N -0.473 119.875 120.400 -0.087 0.000 2.103 546 D HA -0.223 4.416 4.640 -0.001 0.000 0.190 546 D C 2.313 178.562 176.300 -0.085 0.000 0.997 546 D CA 1.947 55.892 54.000 -0.091 0.000 0.833 546 D CB -0.241 40.491 40.800 -0.113 0.000 0.961 546 D HN 0.443 nan 8.370 nan 0.000 0.447 547 I N 0.280 120.802 120.570 -0.080 0.000 2.068 547 I HA -0.341 3.829 4.170 -0.001 0.000 0.238 547 I C 2.248 178.317 176.117 -0.080 0.000 1.046 547 I CA 1.024 62.295 61.300 -0.048 0.000 1.306 547 I CB -0.273 37.736 38.000 0.015 0.000 1.023 547 I HN -0.000 nan 8.210 nan 0.000 0.399 548 I N 0.323 120.831 120.570 -0.104 0.000 2.151 548 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 548 I C 2.304 178.270 176.117 -0.251 0.000 1.080 548 I CA 1.655 62.806 61.300 -0.249 0.000 1.339 548 I CB -0.574 37.230 38.000 -0.326 0.000 1.039 548 I HN 0.189 nan 8.210 nan 0.000 0.409 549 L N 0.104 121.228 121.223 -0.165 0.000 2.450 549 L HA -0.203 4.136 4.340 -0.001 0.000 0.224 549 L C 1.798 178.604 176.870 -0.108 0.000 1.149 549 L CA 1.318 56.079 54.840 -0.131 0.000 0.816 549 L CB -0.406 41.600 42.059 -0.088 0.000 0.932 549 L HN 0.429 nan 8.230 nan 0.000 0.449 550 D N -1.057 119.281 120.400 -0.104 0.000 2.431 550 D HA -0.071 4.568 4.640 -0.001 0.000 0.227 550 D C 2.098 178.350 176.300 -0.080 0.000 1.030 550 D CA 0.187 54.141 54.000 -0.078 0.000 0.897 550 D CB 0.072 40.836 40.800 -0.061 0.000 1.058 550 D HN 0.187 nan 8.370 nan 0.000 0.500 551 L N 1.075 122.237 121.223 -0.101 0.000 2.012 551 L HA 0.006 4.346 4.340 -0.001 0.000 0.210 551 L C 1.915 178.733 176.870 -0.087 0.000 1.073 551 L CA 0.962 55.748 54.840 -0.091 0.000 0.748 551 L CB -1.762 40.232 42.059 -0.108 0.000 0.891 551 L HN 0.212 nan 8.230 nan 0.000 0.431 552 L N 0.000 121.151 121.223 -0.120 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 552 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 552 L CB 0.000 41.988 42.059 -0.118 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502