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 2ghv_1_C DATA FIRST_RESID 320 DATA SEQUENCE TNLCPFGEVF NATKFPSVYA WERKKISNCV ADYSVLYNST FFSTFKcYGV DATA SEQUENCE SATKLNDLCF SNVYADSFVV KGDDVRQIAP GQTGVIADYN YKLPDDFMGc DATA SEQUENCE VLAWNTRNID ATSTGNYNYK YRYLRHGKLR PFERDISNVP FSPDGKPcTP DATA SEQUENCE PALNcYWPLN DYGFYTTTGI GYQPYRVVVL SFE 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 320 T HA 0.000 nan 4.350 nan 0.000 0.228 320 T C 0.000 174.692 174.700 -0.013 0.000 1.109 320 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 320 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 321 N N 0.912 119.604 118.700 -0.014 0.000 3.886 321 N HA -0.130 4.682 4.740 0.120 0.000 0.294 321 N C -0.903 174.592 175.510 -0.024 0.000 2.109 321 N CA 0.160 53.198 53.050 -0.020 0.000 2.630 321 N CB -0.784 37.687 38.487 -0.026 0.000 0.502 321 N HN 0.746 nan 8.380 nan 0.000 0.624 322 L N -1.003 120.207 121.223 -0.022 0.000 2.334 322 L HA 0.644 5.055 4.340 0.120 0.000 0.277 322 L C 0.618 177.462 176.870 -0.043 0.000 1.075 322 L CA -0.950 53.875 54.840 -0.024 0.000 0.804 322 L CB 0.810 42.863 42.059 -0.009 0.000 1.174 322 L HN 0.562 nan 8.230 nan 0.000 0.438 323 C N 2.941 122.205 119.300 -0.060 0.000 2.563 323 C HA 0.126 4.658 4.460 0.120 0.000 0.411 323 C C -1.129 173.766 174.990 -0.159 0.000 1.386 323 C CA -0.097 58.810 59.018 -0.185 0.000 1.703 323 C CB -0.618 26.945 27.740 -0.295 0.000 2.596 323 C HN 0.740 nan 8.230 nan 0.000 0.605 324 P HA 0.052 nan 4.420 nan 0.000 0.271 324 P C 0.615 177.876 177.300 -0.066 0.000 1.535 324 P CA 0.419 63.444 63.100 -0.125 0.000 0.820 324 P CB -0.314 31.306 31.700 -0.133 0.000 1.606 325 F N 0.119 120.153 119.950 0.140 0.000 2.293 325 F HA -0.032 4.552 4.527 0.096 0.000 0.300 325 F C 2.501 178.492 175.800 0.318 0.000 1.086 325 F CA 1.475 59.646 58.000 0.284 0.000 1.375 325 F CB -1.438 37.820 39.000 0.431 0.000 1.045 325 F HN 0.081 nan 8.300 nan 0.000 0.516 326 G N -0.077 108.948 108.800 0.376 0.000 2.446 326 G HA2 -0.241 3.790 3.960 0.120 0.000 0.217 326 G HA3 -0.241 3.790 3.960 0.120 0.000 0.217 326 G C 1.570 176.596 174.900 0.210 0.000 1.168 326 G CA 0.853 46.116 45.100 0.273 0.000 0.771 326 G HN 0.372 nan 8.290 nan 0.000 0.551 327 E N 0.005 120.286 120.200 0.135 0.000 2.130 327 E HA -0.117 4.304 4.350 0.120 0.000 0.196 327 E C 2.668 179.304 176.600 0.060 0.000 0.998 327 E CA 1.128 57.572 56.400 0.074 0.000 0.806 327 E CB -0.141 29.573 29.700 0.022 0.000 0.738 327 E HN 0.388 nan 8.360 nan 0.000 0.459 328 V N 0.330 120.284 119.914 0.066 0.000 2.256 328 V HA -0.177 4.015 4.120 0.120 0.000 0.240 328 V C 1.915 178.052 176.094 0.071 0.000 1.036 328 V CA 1.595 63.853 62.300 -0.070 0.000 1.008 328 V CB -0.532 31.164 31.823 -0.213 0.000 0.648 328 V HN 0.129 nan 8.190 nan 0.000 0.453 329 F N 0.877 121.044 119.950 0.360 0.000 2.293 329 F HA 0.011 4.601 4.527 0.105 0.000 0.297 329 F C 1.994 178.046 175.800 0.420 0.000 1.089 329 F CA 1.003 59.265 58.000 0.437 0.000 1.377 329 F CB -0.403 38.721 39.000 0.206 0.000 1.051 329 F HN 0.221 nan 8.300 nan 0.000 0.511 330 N N 0.113 119.075 118.700 0.437 0.000 2.280 330 N HA 0.193 5.005 4.740 0.120 0.000 0.192 330 N C 0.393 176.035 175.510 0.221 0.000 1.109 330 N CA 0.262 53.464 53.050 0.253 0.000 0.855 330 N CB -0.191 38.372 38.487 0.127 0.000 0.974 330 N HN 0.017 nan 8.380 nan 0.000 0.482 331 A N 0.296 123.301 122.820 0.309 0.000 2.531 331 A HA 0.116 4.508 4.320 0.120 0.000 0.236 331 A C 1.403 179.139 177.584 0.254 0.000 1.062 331 A CA 0.252 52.432 52.037 0.240 0.000 0.760 331 A CB 0.148 19.271 19.000 0.205 0.000 0.995 331 A HN 0.238 nan 8.150 nan 0.000 0.501 332 T N 1.973 116.620 114.554 0.155 0.000 2.708 332 T HA -0.061 4.361 4.350 0.120 0.000 0.266 332 T C 0.747 175.551 174.700 0.174 0.000 1.037 332 T CA 1.701 63.876 62.100 0.125 0.000 1.146 332 T CB -0.171 68.743 68.868 0.077 0.000 0.865 332 T HN 0.682 nan 8.240 nan 0.000 0.435 333 K N 0.429 120.948 120.400 0.199 0.000 2.182 333 K HA 0.509 4.901 4.320 0.120 0.000 0.262 333 K C -1.187 175.654 176.600 0.403 0.000 0.957 333 K CA -0.646 55.792 56.287 0.253 0.000 0.842 333 K CB 1.224 33.810 32.500 0.143 0.000 1.099 333 K HN -0.022 nan 8.250 nan 0.000 0.438 334 F N 2.368 122.452 119.950 0.223 0.000 2.403 334 F HA 0.385 4.977 4.527 0.109 0.000 0.326 334 F C -1.834 174.146 175.800 0.301 0.000 1.081 334 F CA -2.479 55.635 58.000 0.191 0.000 1.041 334 F CB 0.706 39.743 39.000 0.062 0.000 1.234 334 F HN 0.359 nan 8.300 nan 0.000 0.503 335 P HA 0.122 nan 4.420 nan 0.000 0.272 335 P C -0.776 176.787 177.300 0.439 0.000 1.223 335 P CA -0.210 63.043 63.100 0.255 0.000 0.784 335 P CB 0.477 32.261 31.700 0.140 0.000 0.923 336 S N 0.620 116.559 115.700 0.399 0.000 2.568 336 S HA -0.012 4.530 4.470 0.120 0.000 0.282 336 S C 1.555 176.368 174.600 0.356 0.000 1.338 336 S CA -0.498 57.989 58.200 0.477 0.000 1.045 336 S CB 0.564 64.038 63.200 0.457 0.000 0.873 336 S HN 0.396 nan 8.310 nan 0.000 0.516 337 V N 3.977 124.144 119.914 0.423 0.000 2.626 337 V HA -0.149 4.043 4.120 0.120 0.000 0.252 337 V C 1.642 177.901 176.094 0.274 0.000 1.067 337 V CA 1.979 64.410 62.300 0.217 0.000 1.081 337 V CB -0.824 31.023 31.823 0.040 0.000 0.686 337 V HN 0.972 nan 8.190 nan 0.000 0.468 338 Y N 0.661 121.113 120.300 0.253 0.000 2.314 338 Y HA 0.292 4.914 4.550 0.121 0.000 0.293 338 Y C 1.562 177.562 175.900 0.166 0.000 1.129 338 Y CA 1.167 59.400 58.100 0.222 0.000 1.201 338 Y CB -0.652 37.901 38.460 0.155 0.000 0.999 338 Y HN 0.180 nan 8.280 nan 0.000 0.541 339 A N 2.234 124.642 122.820 -0.687 0.000 3.106 339 A HA 0.235 4.627 4.320 0.120 0.000 0.306 339 A C -0.082 177.361 177.584 -0.236 0.000 1.192 339 A CA -0.767 50.892 52.037 -0.631 0.000 0.994 339 A CB -1.349 17.141 19.000 -0.849 0.000 1.107 339 A HN 0.533 nan 8.150 nan 0.000 0.585 340 W N 0.314 121.579 121.300 -0.059 0.000 2.170 340 W HA 0.426 5.156 4.660 0.116 0.000 0.342 340 W C -0.695 175.850 176.519 0.045 0.000 1.294 340 W CA -0.103 57.282 57.345 0.065 0.000 1.246 340 W CB 0.099 29.643 29.460 0.141 0.000 1.156 340 W HN 0.374 nan 8.180 nan 0.000 0.572 341 E N 1.447 121.824 120.200 0.295 0.000 2.207 341 E HA 0.431 4.853 4.350 0.120 0.000 0.270 341 E C -0.823 175.927 176.600 0.249 0.000 0.927 341 E CA -1.131 55.337 56.400 0.113 0.000 0.799 341 E CB 2.641 32.335 29.700 -0.010 0.000 1.172 341 E HN 0.356 nan 8.360 nan 0.000 0.404 342 R N 1.873 122.473 120.500 0.165 0.000 2.637 342 R HA 0.458 4.869 4.340 0.120 0.000 0.291 342 R C -1.313 175.050 176.300 0.106 0.000 0.963 342 R CA -0.748 55.474 56.100 0.203 0.000 0.901 342 R CB 1.107 31.544 30.300 0.229 0.000 1.160 342 R HN 0.255 nan 8.270 nan 0.000 0.457 343 K N 2.416 122.886 120.400 0.115 0.000 2.443 343 K HA 0.272 4.663 4.320 0.120 0.000 0.252 343 K C -1.557 175.119 176.600 0.126 0.000 0.933 343 K CA -0.734 55.597 56.287 0.074 0.000 0.792 343 K CB 1.617 34.113 32.500 -0.008 0.000 1.185 343 K HN 0.478 nan 8.250 nan 0.000 0.425 344 K N 4.512 124.979 120.400 0.112 0.000 2.205 344 K HA 0.402 4.794 4.320 0.120 0.000 0.279 344 K C -0.897 175.637 176.600 -0.110 0.000 1.027 344 K CA -0.437 55.849 56.287 -0.002 0.000 0.932 344 K CB 0.603 33.114 32.500 0.018 0.000 1.032 344 K HN 0.619 nan 8.250 nan 0.000 0.466 345 I N 3.996 124.458 120.570 -0.179 0.000 2.476 345 I HA 0.140 4.382 4.170 0.120 0.000 0.281 345 I C -0.890 175.132 176.117 -0.158 0.000 1.040 345 I CA -0.192 60.980 61.300 -0.213 0.000 1.094 345 I CB 1.680 39.480 38.000 -0.333 0.000 1.219 345 I HN 0.742 nan 8.210 nan 0.000 0.450 346 S N 2.963 118.584 115.700 -0.131 0.000 2.615 346 S HA 0.515 5.056 4.470 0.120 0.000 0.269 346 S C -0.189 174.373 174.600 -0.064 0.000 1.161 346 S CA -0.826 57.323 58.200 -0.086 0.000 0.817 346 S CB 1.627 64.766 63.200 -0.101 0.000 1.131 346 S HN 0.573 nan 8.310 nan 0.000 0.467 347 N N -0.777 117.899 118.700 -0.039 0.000 2.721 347 N HA -0.145 4.667 4.740 0.120 0.000 0.249 347 N C -0.142 175.349 175.510 -0.031 0.000 1.072 347 N CA 1.285 54.317 53.050 -0.029 0.000 0.710 347 N CB -2.238 36.232 38.487 -0.029 0.000 0.993 347 N HN 1.185 nan 8.380 nan 0.000 0.547 348 C N -4.615 114.666 119.300 -0.031 0.000 3.236 348 C HA 0.846 5.378 4.460 0.120 0.000 0.312 348 C C 0.306 175.289 174.990 -0.012 0.000 1.374 348 C CA -1.188 57.811 59.018 -0.032 0.000 1.455 348 C CB 1.700 29.401 27.740 -0.064 0.000 1.834 348 C HN 0.072 nan 8.230 nan 0.000 0.460 349 V N 1.758 121.664 119.914 -0.013 0.000 2.483 349 V HA 0.741 4.932 4.120 0.120 0.000 0.295 349 V C 0.616 176.697 176.094 -0.021 0.000 1.035 349 V CA 0.288 62.585 62.300 -0.005 0.000 0.896 349 V CB 1.456 33.274 31.823 -0.008 0.000 0.986 349 V HN 1.519 nan 8.190 nan 0.000 0.447 350 A N 4.463 127.262 122.820 -0.035 0.000 2.401 350 A HA 0.549 4.940 4.320 0.120 0.000 0.259 350 A C -0.241 177.190 177.584 -0.256 0.000 1.103 350 A CA -0.144 51.786 52.037 -0.177 0.000 0.789 350 A CB 0.367 19.149 19.000 -0.364 0.000 1.035 350 A HN 0.829 nan 8.150 nan 0.000 0.491 351 D N 1.657 121.897 120.400 -0.267 0.000 2.346 351 D HA 0.310 5.022 4.640 0.120 0.000 0.255 351 D C -0.535 175.690 176.300 -0.126 0.000 1.276 351 D CA -0.281 53.625 54.000 -0.156 0.000 0.941 351 D CB 0.157 40.932 40.800 -0.041 0.000 1.199 351 D HN 0.402 nan 8.370 nan 0.000 0.537 352 Y N 0.991 121.323 120.300 0.052 0.000 2.561 352 Y HA -0.027 4.590 4.550 0.112 0.000 0.291 352 Y C 2.386 178.273 175.900 -0.022 0.000 1.141 352 Y CA 0.289 58.385 58.100 -0.006 0.000 1.303 352 Y CB -0.090 38.327 38.460 -0.073 0.000 1.015 352 Y HN 0.270 nan 8.280 nan 0.000 0.547 353 S N -0.139 115.628 115.700 0.111 0.000 2.368 353 S HA -0.187 4.355 4.470 0.120 0.000 0.225 353 S C 2.222 176.856 174.600 0.057 0.000 1.030 353 S CA 1.573 59.807 58.200 0.057 0.000 0.999 353 S CB -0.962 62.261 63.200 0.037 0.000 0.844 353 S HN 0.479 nan 8.310 nan 0.000 0.459 354 V N 0.160 120.121 119.914 0.080 0.000 2.970 354 V HA 0.174 4.366 4.120 0.120 0.000 0.260 354 V C 0.857 177.044 176.094 0.155 0.000 1.100 354 V CA 0.418 62.780 62.300 0.104 0.000 1.122 354 V CB -1.163 30.717 31.823 0.094 0.000 0.721 354 V HN 0.305 nan 8.190 nan 0.000 0.483 355 L N -0.587 120.726 121.223 0.149 0.000 2.474 355 L HA 0.214 4.626 4.340 0.120 0.000 0.259 355 L C 0.237 177.225 176.870 0.197 0.000 1.232 355 L CA -0.323 54.616 54.840 0.165 0.000 0.821 355 L CB -0.007 42.107 42.059 0.092 0.000 1.108 355 L HN 0.174 nan 8.230 nan 0.000 0.495 356 Y N 1.209 121.470 120.300 -0.064 0.000 2.393 356 Y HA 0.016 4.596 4.550 0.049 0.000 0.338 356 Y C 0.627 176.410 175.900 -0.196 0.000 1.029 356 Y CA -1.211 56.832 58.100 -0.095 0.000 1.239 356 Y CB 0.701 39.126 38.460 -0.058 0.000 1.170 356 Y HN 0.649 nan 8.280 nan 0.000 0.515 357 N N 1.016 119.567 118.700 -0.248 0.000 2.273 357 N HA -0.057 4.755 4.740 0.120 0.000 0.227 357 N C 0.398 175.789 175.510 -0.199 0.000 1.292 357 N CA 0.814 53.702 53.050 -0.271 0.000 0.875 357 N CB 0.350 38.693 38.487 -0.239 0.000 1.105 357 N HN 0.716 nan 8.380 nan 0.000 0.434 358 S N -3.400 112.254 115.700 -0.077 0.000 1.961 358 S HA -0.196 4.345 4.470 0.120 0.000 0.239 358 S C -0.038 174.561 174.600 -0.001 0.000 1.051 358 S CA 1.529 59.779 58.200 0.082 0.000 1.476 358 S CB -1.986 61.245 63.200 0.052 0.000 1.861 358 S HN 0.857 nan 8.310 nan 0.000 0.559 359 T N 2.870 117.239 114.554 -0.307 0.000 2.978 359 T HA 0.454 4.876 4.350 0.120 0.000 0.278 359 T C -0.339 173.759 174.700 -1.003 0.000 0.945 359 T CA 0.435 62.117 62.100 -0.697 0.000 1.070 359 T CB -0.720 67.567 68.868 -0.969 0.000 0.948 359 T HN 0.235 nan 8.240 nan 0.000 0.617 360 F N 2.527 122.109 119.950 -0.614 0.000 2.427 360 F HA 0.468 5.072 4.527 0.129 0.000 0.346 360 F C 0.109 175.703 175.800 -0.343 0.000 1.120 360 F CA -1.492 56.208 58.000 -0.500 0.000 1.033 360 F CB 0.872 39.742 39.000 -0.217 0.000 1.126 360 F HN 0.374 nan 8.300 nan 0.000 0.462 361 F N 1.877 121.923 119.950 0.160 0.000 2.471 361 F HA 0.129 4.725 4.527 0.115 0.000 0.365 361 F C 1.511 177.481 175.800 0.284 0.000 1.095 361 F CA -0.502 57.649 58.000 0.253 0.000 1.174 361 F CB 0.608 39.772 39.000 0.272 0.000 1.105 361 F HN 0.504 nan 8.300 nan 0.000 0.535 362 S N 0.003 115.984 115.700 0.468 0.000 2.470 362 S HA 0.039 4.581 4.470 0.120 0.000 0.225 362 S C 0.711 175.491 174.600 0.299 0.000 1.006 362 S CA 0.246 58.652 58.200 0.343 0.000 0.934 362 S CB -0.228 63.184 63.200 0.354 0.000 0.778 362 S HN 0.508 nan 8.310 nan 0.000 0.517 363 T N 1.718 116.476 114.554 0.339 0.000 2.812 363 T HA 0.597 5.018 4.350 0.120 0.000 0.282 363 T C -1.691 173.182 174.700 0.289 0.000 0.990 363 T CA -0.431 61.819 62.100 0.249 0.000 0.960 363 T CB 1.085 70.044 68.868 0.151 0.000 0.948 363 T HN 0.332 nan 8.240 nan 0.000 0.438 364 F N 3.569 123.585 119.950 0.109 0.000 3.034 364 F HA 0.444 5.040 4.527 0.115 0.000 0.371 364 F C -0.642 175.175 175.800 0.029 0.000 1.233 364 F CA -0.755 57.275 58.000 0.049 0.000 1.134 364 F CB 0.668 39.701 39.000 0.055 0.000 1.495 364 F HN 0.275 nan 8.300 nan 0.000 0.563 365 K N 5.415 125.932 120.400 0.196 0.000 2.471 365 K HA 0.618 5.010 4.320 0.120 0.000 0.252 365 K C -1.477 175.059 176.600 -0.105 0.000 0.938 365 K CA -0.710 55.603 56.287 0.043 0.000 0.796 365 K CB 2.143 34.657 32.500 0.023 0.000 1.161 365 K HN 0.394 nan 8.250 nan 0.000 0.425 366 c N 2.184 120.645 118.600 -0.232 0.000 2.493 366 c HA 0.601 5.242 4.570 0.120 0.000 0.326 366 c C -0.894 172.910 174.090 -0.476 0.000 1.200 366 c CA -0.979 55.248 56.329 -0.170 0.000 1.739 366 c CB -0.101 42.485 42.510 0.126 0.000 2.300 366 c HN 0.721 nan 8.230 nan 0.000 0.500 367 Y N -0.288 120.042 120.300 0.050 0.000 2.462 367 Y HA 0.605 5.226 4.550 0.118 0.000 0.346 367 Y C 0.984 176.864 175.900 -0.034 0.000 0.976 367 Y CA 0.470 58.596 58.100 0.043 0.000 1.044 367 Y CB 1.708 40.258 38.460 0.149 0.000 1.230 367 Y HN 1.007 nan 8.280 nan 0.000 0.455 368 G N 0.666 109.563 108.800 0.162 0.000 2.155 368 G HA2 -0.247 3.784 3.960 0.120 0.000 0.257 368 G HA3 -0.247 3.784 3.960 0.120 0.000 0.257 368 G C -0.373 174.596 174.900 0.115 0.000 0.983 368 G CA 0.144 45.311 45.100 0.112 0.000 0.676 368 G HN 0.522 nan 8.290 nan 0.000 0.528 369 V N 1.239 121.225 119.914 0.120 0.000 2.649 369 V HA 0.639 4.831 4.120 0.120 0.000 0.292 369 V C 0.872 177.003 176.094 0.062 0.000 1.055 369 V CA 0.332 62.701 62.300 0.116 0.000 1.023 369 V CB 1.489 33.387 31.823 0.124 0.000 0.992 369 V HN 0.982 nan 8.190 nan 0.000 0.480 370 S N 2.701 118.425 115.700 0.040 0.000 2.671 370 S HA 0.754 5.296 4.470 0.120 0.000 0.299 370 S C 0.827 175.426 174.600 -0.001 0.000 1.116 370 S CA -0.143 58.069 58.200 0.020 0.000 0.912 370 S CB 1.917 65.130 63.200 0.022 0.000 1.130 370 S HN 0.958 nan 8.310 nan 0.000 0.501 371 A N 1.291 124.108 122.820 -0.005 0.000 1.902 371 A HA -0.028 4.364 4.320 0.120 0.000 0.217 371 A C 2.180 179.748 177.584 -0.027 0.000 1.181 371 A CA 2.185 54.212 52.037 -0.017 0.000 0.623 371 A CB -1.877 17.115 19.000 -0.013 0.000 0.818 371 A HN 1.235 nan 8.150 nan 0.000 0.443 372 T N -2.876 111.666 114.554 -0.020 0.000 3.072 372 T HA 0.033 4.455 4.350 0.120 0.000 0.266 372 T C 1.082 175.758 174.700 -0.040 0.000 1.127 372 T CA 1.137 63.222 62.100 -0.025 0.000 1.107 372 T CB -0.053 68.806 68.868 -0.014 0.000 0.910 372 T HN 0.319 nan 8.240 nan 0.000 0.513 373 K N 0.566 120.937 120.400 -0.048 0.000 2.514 373 K HA 0.400 4.791 4.320 0.120 0.000 0.207 373 K C 1.267 177.788 176.600 -0.131 0.000 1.035 373 K CA -0.169 56.069 56.287 -0.081 0.000 1.113 373 K CB 0.200 32.665 32.500 -0.058 0.000 0.846 373 K HN 0.360 nan 8.250 nan 0.000 0.491 374 L N 1.198 122.357 121.223 -0.107 0.000 2.191 374 L HA -0.229 4.182 4.340 0.120 0.000 0.212 374 L C 1.700 178.457 176.870 -0.189 0.000 1.103 374 L CA 1.454 56.217 54.840 -0.128 0.000 0.769 374 L CB -0.578 41.426 42.059 -0.091 0.000 0.908 374 L HN 0.380 nan 8.230 nan 0.000 0.438 375 N N -1.441 117.152 118.700 -0.177 0.000 2.443 375 N HA -0.219 4.593 4.740 0.120 0.000 0.184 375 N C 1.152 176.489 175.510 -0.289 0.000 1.037 375 N CA 1.094 54.029 53.050 -0.192 0.000 0.896 375 N CB -0.281 38.126 38.487 -0.132 0.000 0.959 375 N HN 0.173 nan 8.380 nan 0.000 0.442 376 D N 0.458 120.609 120.400 -0.414 0.000 2.221 376 D HA -0.097 4.615 4.640 0.120 0.000 0.204 376 D C 1.363 177.182 176.300 -0.801 0.000 0.982 376 D CA 0.729 54.291 54.000 -0.731 0.000 0.857 376 D CB -0.181 39.842 40.800 -1.295 0.000 0.934 376 D HN 0.339 nan 8.370 nan 0.000 0.475 377 L N -0.056 120.779 121.223 -0.647 0.000 2.622 377 L HA -0.054 4.358 4.340 0.120 0.000 0.233 377 L C 1.809 178.076 176.870 -1.006 0.000 1.156 377 L CA 0.346 54.685 54.840 -0.835 0.000 0.866 377 L CB -0.043 41.761 42.059 -0.425 0.000 0.980 377 L HN 0.091 nan 8.230 nan 0.000 0.448 378 C N -0.810 118.168 119.300 -0.537 0.000 2.472 378 C HA 0.013 4.544 4.460 0.120 0.000 0.278 378 C C 0.903 175.872 174.990 -0.034 0.000 1.447 378 C CA -0.588 58.276 59.018 -0.257 0.000 1.773 378 C CB -1.369 26.312 27.740 -0.098 0.000 1.793 378 C HN 0.610 nan 8.230 nan 0.000 0.544 379 F N 0.952 120.996 119.950 0.157 0.000 3.090 379 F HA -0.248 4.349 4.527 0.117 0.000 0.282 379 F C 1.721 177.704 175.800 0.304 0.000 0.923 379 F CA 0.775 58.953 58.000 0.297 0.000 0.977 379 F CB -2.471 36.781 39.000 0.419 0.000 0.954 379 F HN 0.425 nan 8.300 nan 0.000 0.695 380 S N -1.986 113.878 115.700 0.273 0.000 2.395 380 S HA -0.002 4.540 4.470 0.120 0.000 0.225 380 S C 0.697 175.372 174.600 0.124 0.000 1.027 380 S CA 0.844 59.154 58.200 0.182 0.000 0.965 380 S CB 0.220 63.471 63.200 0.085 0.000 0.812 380 S HN 0.562 nan 8.310 nan 0.000 0.482 381 N N 0.683 119.452 118.700 0.114 0.000 2.573 381 N HA 0.574 5.386 4.740 0.120 0.000 0.262 381 N C -2.051 173.497 175.510 0.063 0.000 1.029 381 N CA -0.067 53.007 53.050 0.039 0.000 0.882 381 N CB 2.091 40.581 38.487 0.005 0.000 1.204 381 N HN 0.062 nan 8.380 nan 0.000 0.519 382 V N 3.103 123.004 119.914 -0.021 0.000 2.924 382 V HA 0.323 4.515 4.120 0.120 0.000 0.300 382 V C -1.454 174.560 176.094 -0.133 0.000 1.227 382 V CA -0.628 61.715 62.300 0.071 0.000 0.954 382 V CB 2.123 34.134 31.823 0.314 0.000 1.055 382 V HN 0.462 nan 8.190 nan 0.000 0.429 383 Y N 2.642 123.003 120.300 0.102 0.000 2.334 383 Y HA 0.739 5.360 4.550 0.119 0.000 0.328 383 Y C 0.548 176.483 175.900 0.059 0.000 1.130 383 Y CA -0.345 57.787 58.100 0.053 0.000 1.163 383 Y CB 1.858 40.325 38.460 0.012 0.000 1.207 383 Y HN 0.720 nan 8.280 nan 0.000 0.471 384 A N 3.139 126.078 122.820 0.197 0.000 2.291 384 A HA 0.517 4.909 4.320 0.120 0.000 0.311 384 A C -1.415 176.217 177.584 0.080 0.000 1.224 384 A CA -0.839 51.248 52.037 0.083 0.000 0.821 384 A CB 0.372 19.372 19.000 -0.000 0.000 1.172 384 A HN 0.662 nan 8.150 nan 0.000 0.494 385 D N 2.134 122.572 120.400 0.064 0.000 2.256 385 D HA 0.545 5.257 4.640 0.120 0.000 0.240 385 D C -0.230 175.996 176.300 -0.124 0.000 1.062 385 D CA 0.186 54.247 54.000 0.101 0.000 0.832 385 D CB 1.793 42.679 40.800 0.142 0.000 1.135 385 D HN 0.477 nan 8.370 nan 0.000 0.484 386 S N 1.203 116.837 115.700 -0.110 0.000 2.536 386 S HA 0.910 5.452 4.470 0.120 0.000 0.298 386 S C -0.458 174.076 174.600 -0.111 0.000 1.083 386 S CA -0.862 57.117 58.200 -0.369 0.000 0.995 386 S CB 1.332 64.098 63.200 -0.723 0.000 1.058 386 S HN 0.463 nan 8.310 nan 0.000 0.488 387 F N -2.033 117.923 119.950 0.010 0.000 2.978 387 F HA 0.729 5.331 4.527 0.124 0.000 0.324 387 F C -2.038 173.851 175.800 0.147 0.000 1.157 387 F CA -1.420 56.650 58.000 0.117 0.000 0.879 387 F CB 0.458 39.501 39.000 0.072 0.000 1.364 387 F HN 0.438 nan 8.300 nan 0.000 0.465 388 V N 2.112 122.228 119.914 0.335 0.000 2.555 388 V HA 0.821 5.013 4.120 0.120 0.000 0.302 388 V C -0.525 175.670 176.094 0.169 0.000 1.038 388 V CA -0.353 61.919 62.300 -0.047 0.000 0.887 388 V CB 1.654 33.057 31.823 -0.700 0.000 0.991 388 V HN 1.062 nan 8.190 nan 0.000 0.434 389 V N 2.095 122.024 119.914 0.026 0.000 3.141 389 V HA 0.724 4.915 4.120 0.120 0.000 0.312 389 V C -0.388 175.563 176.094 -0.238 0.000 1.157 389 V CA -1.204 61.080 62.300 -0.027 0.000 1.041 389 V CB 1.932 33.839 31.823 0.141 0.000 1.071 389 V HN 0.913 nan 8.190 nan 0.000 0.441 390 K N 0.722 120.900 120.400 -0.371 0.000 2.138 390 K HA 0.549 4.940 4.320 0.120 0.000 0.251 390 K C 1.189 177.720 176.600 -0.115 0.000 1.015 390 K CA 0.204 56.425 56.287 -0.111 0.000 0.917 390 K CB 0.841 33.314 32.500 -0.045 0.000 1.021 390 K HN 0.940 nan 8.250 nan 0.000 0.485 391 G N 1.131 109.877 108.800 -0.090 0.000 2.446 391 G HA2 -0.270 3.762 3.960 0.120 0.000 0.217 391 G HA3 -0.270 3.762 3.960 0.120 0.000 0.217 391 G C 0.874 175.571 174.900 -0.338 0.000 1.168 391 G CA 0.891 45.742 45.100 -0.414 0.000 0.771 391 G HN 0.813 nan 8.290 nan 0.000 0.551 392 D N 0.685 120.934 120.400 -0.251 0.000 2.263 392 D HA -0.048 4.663 4.640 0.120 0.000 0.208 392 D C 1.560 177.761 176.300 -0.165 0.000 0.971 392 D CA 0.734 54.601 54.000 -0.221 0.000 0.867 392 D CB -0.073 40.567 40.800 -0.267 0.000 0.929 392 D HN 0.211 nan 8.370 nan 0.000 0.492 393 D N -0.572 119.743 120.400 -0.142 0.000 2.348 393 D HA -0.014 4.698 4.640 0.120 0.000 0.211 393 D C 2.120 178.372 176.300 -0.079 0.000 0.998 393 D CA 0.034 53.981 54.000 -0.087 0.000 0.873 393 D CB 0.382 41.169 40.800 -0.022 0.000 0.925 393 D HN 0.048 nan 8.370 nan 0.000 0.524 394 V N 1.920 121.753 119.914 -0.135 0.000 2.490 394 V HA -0.270 3.922 4.120 0.120 0.000 0.250 394 V C 2.328 178.383 176.094 -0.066 0.000 1.061 394 V CA 1.646 63.880 62.300 -0.111 0.000 1.064 394 V CB -0.405 31.282 31.823 -0.227 0.000 0.670 394 V HN 0.216 nan 8.190 nan 0.000 0.461 395 R N 0.992 121.444 120.500 -0.080 0.000 2.193 395 R HA -0.162 4.250 4.340 0.120 0.000 0.229 395 R C 1.779 178.051 176.300 -0.046 0.000 1.110 395 R CA 1.327 57.399 56.100 -0.047 0.000 0.988 395 R CB -0.940 29.329 30.300 -0.051 0.000 0.871 395 R HN 0.521 nan 8.270 nan 0.000 0.458 396 Q N 0.399 120.165 119.800 -0.057 0.000 2.378 396 Q HA 0.101 4.512 4.340 0.120 0.000 0.205 396 Q C -0.038 175.919 176.000 -0.071 0.000 0.954 396 Q CA 0.292 56.053 55.803 -0.071 0.000 0.901 396 Q CB 0.259 28.953 28.738 -0.073 0.000 0.981 396 Q HN 0.331 nan 8.270 nan 0.000 0.483 397 I N 1.337 121.889 120.570 -0.030 0.000 2.204 397 I HA 0.327 4.569 4.170 0.120 0.000 0.291 397 I C -0.086 175.975 176.117 -0.093 0.000 1.153 397 I CA -0.050 61.243 61.300 -0.012 0.000 1.546 397 I CB -1.092 36.960 38.000 0.087 0.000 1.490 397 I HN -0.094 nan 8.210 nan 0.000 0.697 398 A N 6.339 129.031 122.820 -0.213 0.000 2.608 398 A HA 0.791 5.182 4.320 0.120 0.000 0.292 398 A C -2.971 174.361 177.584 -0.420 0.000 1.066 398 A CA -1.122 50.673 52.037 -0.403 0.000 0.676 398 A CB 1.448 20.316 19.000 -0.221 0.000 1.277 398 A HN 0.166 nan 8.150 nan 0.000 0.413 399 P HA 0.362 nan 4.420 nan 0.000 0.266 399 P C 0.999 178.180 177.300 -0.198 0.000 1.195 399 P CA 2.059 64.968 63.100 -0.318 0.000 0.768 399 P CB 0.677 32.240 31.700 -0.228 0.000 0.838 400 G N 0.443 109.148 108.800 -0.158 0.000 2.159 400 G HA2 -0.187 3.845 3.960 0.120 0.000 0.256 400 G HA3 -0.187 3.845 3.960 0.120 0.000 0.256 400 G C -0.007 174.832 174.900 -0.101 0.000 0.977 400 G CA -0.320 44.717 45.100 -0.104 0.000 0.652 400 G HN 0.526 nan 8.290 nan 0.000 0.531 401 Q N 0.673 120.396 119.800 -0.129 0.000 2.214 401 Q HA 0.666 5.078 4.340 0.120 0.000 0.251 401 Q C 0.627 176.553 176.000 -0.122 0.000 0.936 401 Q CA 0.447 56.182 55.803 -0.113 0.000 0.894 401 Q CB 1.738 30.405 28.738 -0.118 0.000 1.252 401 Q HN 0.693 nan 8.270 nan 0.000 0.448 402 T N -2.649 111.840 114.554 -0.109 0.000 2.926 402 T HA 0.916 5.338 4.350 0.120 0.000 0.289 402 T C 0.149 174.772 174.700 -0.128 0.000 1.054 402 T CA -0.175 61.849 62.100 -0.126 0.000 1.015 402 T CB 2.147 70.950 68.868 -0.108 0.000 1.167 402 T HN 0.835 nan 8.240 nan 0.000 0.526 403 G N -0.471 108.231 108.800 -0.164 0.000 2.347 403 G HA2 0.188 4.219 3.960 0.120 0.000 0.477 403 G HA3 0.188 4.219 3.960 0.120 0.000 0.477 403 G C 0.252 175.018 174.900 -0.224 0.000 1.349 403 G CA -0.258 44.747 45.100 -0.157 0.000 1.000 403 G HN 1.020 nan 8.290 nan 0.000 0.605 404 V N 0.851 120.661 119.914 -0.173 0.000 2.407 404 V HA -0.110 4.081 4.120 0.120 0.000 0.248 404 V C 2.776 178.815 176.094 -0.092 0.000 1.055 404 V CA 2.052 64.259 62.300 -0.156 0.000 1.049 404 V CB -0.620 31.223 31.823 0.034 0.000 0.662 404 V HN 0.619 nan 8.190 nan 0.000 0.455 405 I N 0.538 121.063 120.570 -0.074 0.000 2.193 405 I HA -0.111 4.131 4.170 0.120 0.000 0.240 405 I C 2.742 178.817 176.117 -0.070 0.000 1.084 405 I CA 1.811 63.091 61.300 -0.034 0.000 1.365 405 I CB -1.830 36.148 38.000 -0.036 0.000 1.064 405 I HN 0.282 nan 8.210 nan 0.000 0.410 406 A N 0.893 123.641 122.820 -0.119 0.000 1.908 406 A HA -0.220 4.172 4.320 0.120 0.000 0.218 406 A C 1.969 179.450 177.584 -0.172 0.000 1.181 406 A CA 2.136 54.078 52.037 -0.158 0.000 0.627 406 A CB -0.630 18.270 19.000 -0.167 0.000 0.818 406 A HN 0.397 nan 8.150 nan 0.000 0.445 407 D N -1.721 118.541 120.400 -0.229 0.000 2.103 407 D HA -0.058 4.654 4.640 0.120 0.000 0.199 407 D C 1.354 177.614 176.300 -0.066 0.000 0.978 407 D CA 1.361 55.188 54.000 -0.288 0.000 0.829 407 D CB -0.282 40.117 40.800 -0.667 0.000 0.981 407 D HN 0.741 nan 8.370 nan 0.000 0.464 408 Y N -0.533 119.763 120.300 -0.005 0.000 2.445 408 Y HA 0.281 4.902 4.550 0.119 0.000 0.247 408 Y C 1.771 177.716 175.900 0.075 0.000 1.129 408 Y CA -0.455 57.657 58.100 0.021 0.000 1.251 408 Y CB 0.622 39.084 38.460 0.005 0.000 1.176 408 Y HN -0.091 nan 8.280 nan 0.000 0.522 409 N N -0.946 117.878 118.700 0.207 0.000 2.782 409 N HA -0.004 4.808 4.740 0.120 0.000 0.244 409 N C -1.036 174.604 175.510 0.216 0.000 1.029 409 N CA 0.408 53.599 53.050 0.236 0.000 0.999 409 N CB 0.815 39.421 38.487 0.198 0.000 1.634 409 N HN 0.031 nan 8.380 nan 0.000 0.478 410 Y N 1.617 121.822 120.300 -0.158 0.000 2.307 410 Y HA 0.377 5.000 4.550 0.122 0.000 0.323 410 Y C -1.401 174.269 175.900 -0.383 0.000 1.100 410 Y CA -0.878 56.969 58.100 -0.422 0.000 1.140 410 Y CB 1.095 39.056 38.460 -0.831 0.000 1.159 410 Y HN -0.239 nan 8.280 nan 0.000 0.436 411 K N 6.267 126.173 120.400 -0.823 0.000 2.358 411 K HA 0.551 4.943 4.320 0.120 0.000 0.260 411 K C -1.796 174.176 176.600 -1.046 0.000 0.956 411 K CA -0.339 55.535 56.287 -0.689 0.000 0.834 411 K CB 0.830 33.075 32.500 -0.425 0.000 1.102 411 K HN 0.776 nan 8.250 nan 0.000 0.431 412 L N 6.785 127.480 121.223 -0.881 0.000 2.326 412 L HA 0.492 4.904 4.340 0.120 0.000 0.278 412 L C -1.771 174.701 176.870 -0.664 0.000 1.092 412 L CA -2.052 52.189 54.840 -0.998 0.000 0.810 412 L CB 1.273 42.800 42.059 -0.887 0.000 1.153 412 L HN 0.618 nan 8.230 nan 0.000 0.439 413 P HA 0.064 nan 4.420 nan 0.000 0.274 413 P C -0.432 176.793 177.300 -0.124 0.000 1.246 413 P CA -0.390 62.558 63.100 -0.253 0.000 0.795 413 P CB 0.986 32.623 31.700 -0.104 0.000 1.006 414 D N 0.567 120.923 120.400 -0.074 0.000 2.149 414 D HA -0.161 4.551 4.640 0.120 0.000 0.198 414 D C 1.018 177.342 176.300 0.040 0.000 0.990 414 D CA 1.593 55.576 54.000 -0.029 0.000 0.839 414 D CB -0.470 40.320 40.800 -0.018 0.000 0.948 414 D HN 0.555 nan 8.370 nan 0.000 0.460 415 D N -0.229 120.213 120.400 0.070 0.000 2.336 415 D HA -0.098 4.613 4.640 0.120 0.000 0.228 415 D C 0.387 176.791 176.300 0.174 0.000 1.120 415 D CA -0.669 53.397 54.000 0.109 0.000 0.839 415 D CB -1.045 39.809 40.800 0.091 0.000 0.932 415 D HN -0.036 nan 8.370 nan 0.000 0.509 416 F N 1.604 121.564 119.950 0.016 0.000 2.623 416 F HA 0.080 4.677 4.527 0.117 0.000 0.381 416 F C 0.078 175.948 175.800 0.117 0.000 1.081 416 F CA 0.097 58.127 58.000 0.051 0.000 1.293 416 F CB 0.427 39.396 39.000 -0.052 0.000 1.006 416 F HN -0.048 nan 8.300 nan 0.000 0.578 417 M N 6.337 125.606 119.600 -0.551 0.000 2.022 417 M HA 0.558 5.110 4.480 0.120 0.000 0.298 417 M C -0.347 175.266 176.300 -1.144 0.000 0.909 417 M CA 0.074 55.081 55.300 -0.488 0.000 0.914 417 M CB 0.794 33.371 32.600 -0.038 0.000 1.486 417 M HN 0.831 nan 8.290 nan 0.000 0.415 418 G N 1.925 109.845 108.800 -1.468 0.000 2.317 418 G HA2 0.427 4.459 3.960 0.120 0.000 0.293 418 G HA3 0.427 4.459 3.960 0.120 0.000 0.293 418 G C -2.113 172.398 174.900 -0.648 0.000 1.287 418 G CA -0.671 43.421 45.100 -1.680 0.000 0.850 418 G HN 0.629 nan 8.290 nan 0.000 0.515 419 c N -0.415 118.048 118.600 -0.230 0.000 2.563 419 c HA 0.776 5.418 4.570 0.120 0.000 0.314 419 c C 0.081 174.218 174.090 0.079 0.000 1.199 419 c CA -0.578 55.778 56.329 0.046 0.000 1.564 419 c CB 1.097 43.624 42.510 0.029 0.000 2.173 419 c HN 0.638 nan 8.230 nan 0.000 0.485 420 V N 3.876 123.851 119.914 0.102 0.000 2.347 420 V HA 0.497 4.689 4.120 0.120 0.000 0.280 420 V C -0.614 175.377 176.094 -0.171 0.000 1.021 420 V CA -0.242 62.075 62.300 0.028 0.000 0.847 420 V CB 1.082 33.012 31.823 0.179 0.000 0.990 420 V HN 0.596 nan 8.190 nan 0.000 0.444 421 L N 4.585 125.655 121.223 -0.255 0.000 2.346 421 L HA 0.929 5.341 4.340 0.120 0.000 0.276 421 L C 0.149 177.071 176.870 0.086 0.000 1.006 421 L CA -0.136 54.521 54.840 -0.305 0.000 0.817 421 L CB 1.794 43.425 42.059 -0.713 0.000 1.272 421 L HN 0.788 nan 8.230 nan 0.000 0.421 422 A N 2.506 125.516 122.820 0.317 0.000 2.515 422 A HA 0.883 5.275 4.320 0.120 0.000 0.298 422 A C -2.015 176.017 177.584 0.746 0.000 1.059 422 A CA -0.543 51.742 52.037 0.413 0.000 0.698 422 A CB 1.232 20.342 19.000 0.183 0.000 1.289 422 A HN 0.754 nan 8.150 nan 0.000 0.404 423 W N 1.801 123.250 121.300 0.249 0.000 3.127 423 W HA 0.648 5.385 4.660 0.128 0.000 0.330 423 W C -0.775 175.586 176.519 -0.264 0.000 1.187 423 W CA -0.847 56.566 57.345 0.113 0.000 1.198 423 W CB 1.125 30.614 29.460 0.049 0.000 1.408 423 W HN 0.627 nan 8.180 nan 0.000 0.529 424 N N 1.626 120.080 118.700 -0.409 0.000 2.475 424 N HA 0.118 4.929 4.740 0.120 0.000 0.267 424 N C 0.180 175.340 175.510 -0.584 0.000 1.169 424 N CA 0.910 53.316 53.050 -1.074 0.000 0.947 424 N CB 1.312 39.381 38.487 -0.696 0.000 1.061 424 N HN 0.668 nan 8.380 nan 0.000 0.466 425 T N 0.733 114.872 114.554 -0.692 0.000 3.380 425 T HA 0.188 4.609 4.350 0.120 0.000 0.289 425 T C 1.372 175.852 174.700 -0.367 0.000 1.012 425 T CA -0.582 61.246 62.100 -0.452 0.000 0.944 425 T CB 0.111 68.646 68.868 -0.555 0.000 1.172 425 T HN 0.574 nan 8.240 nan 0.000 0.502 426 R N 1.891 122.191 120.500 -0.333 0.000 2.140 426 R HA -0.217 4.195 4.340 0.120 0.000 0.250 426 R C 1.529 177.753 176.300 -0.127 0.000 1.150 426 R CA 2.137 58.114 56.100 -0.206 0.000 0.966 426 R CB -0.355 29.868 30.300 -0.128 0.000 0.869 426 R HN 0.321 nan 8.270 nan 0.000 0.445 427 N N 0.539 119.178 118.700 -0.103 0.000 2.223 427 N HA -0.156 4.656 4.740 0.120 0.000 0.185 427 N C 1.689 177.178 175.510 -0.036 0.000 1.016 427 N CA 1.816 54.837 53.050 -0.048 0.000 0.863 427 N CB -0.088 38.383 38.487 -0.025 0.000 0.983 427 N HN 0.622 nan 8.380 nan 0.000 0.429 428 I N -5.070 115.464 120.570 -0.059 0.000 4.288 428 I HA 0.309 4.551 4.170 0.120 0.000 0.331 428 I C 0.127 176.228 176.117 -0.026 0.000 1.322 428 I CA 0.289 61.571 61.300 -0.031 0.000 1.149 428 I CB 0.566 38.555 38.000 -0.019 0.000 1.112 428 I HN -0.293 nan 8.210 nan 0.000 0.403 429 D N 1.871 122.224 120.400 -0.078 0.000 2.498 429 D HA 0.403 5.115 4.640 0.120 0.000 0.223 429 D C 0.712 177.006 176.300 -0.011 0.000 1.125 429 D CA 0.295 54.276 54.000 -0.032 0.000 0.835 429 D CB 1.588 42.246 40.800 -0.235 0.000 1.086 429 D HN 0.391 nan 8.370 nan 0.000 0.510 430 A N 0.224 123.015 122.820 -0.047 0.000 2.340 430 A HA 0.728 5.120 4.320 0.120 0.000 0.331 430 A C -0.122 177.467 177.584 0.008 0.000 1.140 430 A CA -0.229 51.819 52.037 0.018 0.000 0.801 430 A CB 1.456 20.465 19.000 0.014 0.000 1.234 430 A HN -0.076 nan 8.150 nan 0.000 0.469 431 T N 0.399 114.946 114.554 -0.011 0.000 2.906 431 T HA 0.393 4.815 4.350 0.120 0.000 0.295 431 T C 1.431 176.133 174.700 0.004 0.000 1.061 431 T CA 0.157 62.250 62.100 -0.012 0.000 1.000 431 T CB 1.694 70.543 68.868 -0.032 0.000 1.103 431 T HN 1.046 nan 8.240 nan 0.000 0.486 432 S N 0.769 116.501 115.700 0.053 0.000 2.419 432 S HA -0.130 4.412 4.470 0.120 0.000 0.233 432 S C 1.851 176.549 174.600 0.164 0.000 1.016 432 S CA 1.736 60.006 58.200 0.117 0.000 0.974 432 S CB -0.589 62.665 63.200 0.090 0.000 0.786 432 S HN 0.662 nan 8.310 nan 0.000 0.492 433 T N 0.976 115.571 114.554 0.068 0.000 3.067 433 T HA 0.419 4.841 4.350 0.120 0.000 0.261 433 T C 0.682 175.318 174.700 -0.106 0.000 1.110 433 T CA 0.976 63.122 62.100 0.076 0.000 1.113 433 T CB -0.725 68.176 68.868 0.056 0.000 0.917 433 T HN 1.176 nan 8.240 nan 0.000 0.499 434 G N 2.016 110.532 108.800 -0.473 0.000 3.445 434 G HA2 -0.124 3.908 3.960 0.120 0.000 0.686 434 G HA3 -0.124 3.908 3.960 0.120 0.000 0.686 434 G C -0.798 173.876 174.900 -0.375 0.000 1.113 434 G CA -0.705 43.787 45.100 -1.014 0.000 0.974 434 G HN 0.438 nan 8.290 nan 0.000 0.492 435 N N 1.037 119.539 118.700 -0.330 0.000 2.419 435 N HA 0.561 5.372 4.740 0.120 0.000 0.264 435 N C 0.338 175.721 175.510 -0.211 0.000 1.031 435 N CA -0.692 52.302 53.050 -0.093 0.000 0.951 435 N CB 0.510 39.042 38.487 0.074 0.000 1.101 435 N HN 0.459 nan 8.380 nan 0.000 0.488 436 Y N 1.584 121.888 120.300 0.006 0.000 2.557 436 Y HA 0.313 4.935 4.550 0.120 0.000 0.247 436 Y C 1.202 177.117 175.900 0.026 0.000 1.164 436 Y CA -0.440 57.670 58.100 0.016 0.000 1.218 436 Y CB 0.364 38.812 38.460 -0.020 0.000 1.210 436 Y HN 0.552 nan 8.280 nan 0.000 0.529 437 N N -0.109 118.634 118.700 0.071 0.000 2.381 437 N HA -0.122 4.690 4.740 0.120 0.000 0.182 437 N C -0.490 174.974 175.510 -0.078 0.000 1.025 437 N CA 0.879 53.887 53.050 -0.071 0.000 0.888 437 N CB -0.097 38.239 38.487 -0.252 0.000 0.965 437 N HN 0.314 nan 8.380 nan 0.000 0.438 438 Y N 0.850 121.326 120.300 0.293 0.000 2.308 438 Y HA 0.310 4.930 4.550 0.117 0.000 0.329 438 Y C 0.518 176.655 175.900 0.394 0.000 1.111 438 Y CA -0.411 57.933 58.100 0.406 0.000 1.179 438 Y CB 1.133 39.947 38.460 0.590 0.000 1.201 438 Y HN -0.345 nan 8.280 nan 0.000 0.483 439 K N 2.870 123.598 120.400 0.547 0.000 2.395 439 K HA 0.555 4.947 4.320 0.120 0.000 0.247 439 K C -1.695 175.134 176.600 0.381 0.000 0.973 439 K CA -1.073 55.396 56.287 0.302 0.000 0.828 439 K CB 2.484 35.106 32.500 0.202 0.000 1.272 439 K HN 0.624 nan 8.250 nan 0.000 0.439 440 Y N -1.925 118.366 120.300 -0.016 0.000 2.562 440 Y HA 0.523 5.144 4.550 0.119 0.000 0.345 440 Y C -0.968 174.929 175.900 -0.006 0.000 1.045 440 Y CA -1.385 56.726 58.100 0.019 0.000 1.028 440 Y CB 1.265 39.633 38.460 -0.154 0.000 1.297 440 Y HN 0.397 nan 8.280 nan 0.000 0.463 441 R N 2.358 122.941 120.500 0.138 0.000 2.340 441 R HA 0.218 4.629 4.340 0.120 0.000 0.300 441 R C -0.719 175.715 176.300 0.224 0.000 1.069 441 R CA -0.270 55.850 56.100 0.033 0.000 0.984 441 R CB 0.361 30.685 30.300 0.041 0.000 1.003 441 R HN 1.017 nan 8.270 nan 0.000 0.459 442 Y N 2.914 123.165 120.300 -0.083 0.000 2.471 442 Y HA 0.400 5.021 4.550 0.119 0.000 0.249 442 Y C -0.915 174.920 175.900 -0.108 0.000 1.116 442 Y CA -0.663 57.475 58.100 0.063 0.000 1.240 442 Y CB 0.700 39.182 38.460 0.036 0.000 1.251 442 Y HN 0.209 nan 8.280 nan 0.000 0.527 443 L N 2.602 123.282 121.223 -0.906 0.000 2.410 443 L HA 0.682 5.094 4.340 0.120 0.000 0.270 443 L C -0.709 175.320 176.870 -1.400 0.000 0.983 443 L CA -0.879 53.133 54.840 -1.379 0.000 0.822 443 L CB 2.446 43.384 42.059 -1.869 0.000 1.285 443 L HN 0.153 nan 8.230 nan 0.000 0.409 444 R N 0.770 120.387 120.500 -1.473 0.000 2.634 444 R HA 0.338 4.750 4.340 0.120 0.000 0.263 444 R C -1.468 174.586 176.300 -0.411 0.000 1.060 444 R CA -0.827 54.739 56.100 -0.890 0.000 0.898 444 R CB 1.622 31.304 30.300 -1.030 0.000 1.253 444 R HN 0.575 nan 8.270 nan 0.000 0.461 445 H N 1.610 120.741 119.070 0.102 0.000 2.969 445 H HA 0.342 4.969 4.556 0.120 0.000 0.269 445 H C 0.476 175.839 175.328 0.059 0.000 1.223 445 H CA 0.952 57.062 56.048 0.104 0.000 1.400 445 H CB 0.832 30.627 29.762 0.055 0.000 1.500 445 H HN 0.915 nan 8.280 nan 0.000 0.486 446 G N 2.610 111.530 108.800 0.201 0.000 2.675 446 G HA2 -0.165 3.867 3.960 0.120 0.000 0.686 446 G HA3 -0.165 3.867 3.960 0.120 0.000 0.686 446 G C -0.743 174.306 174.900 0.249 0.000 1.215 446 G CA -1.068 44.144 45.100 0.187 0.000 0.777 446 G HN 0.445 nan 8.290 nan 0.000 0.638 447 K N 0.307 120.833 120.400 0.210 0.000 2.154 447 K HA 0.530 4.922 4.320 0.120 0.000 0.264 447 K C 0.987 177.657 176.600 0.118 0.000 1.008 447 K CA -0.562 55.835 56.287 0.183 0.000 0.937 447 K CB 1.042 33.575 32.500 0.054 0.000 1.002 447 K HN 0.436 nan 8.250 nan 0.000 0.469 448 L N 2.728 124.014 121.223 0.106 0.000 2.461 448 L HA 0.114 4.526 4.340 0.120 0.000 0.272 448 L C 0.808 177.675 176.870 -0.005 0.000 1.197 448 L CA -0.046 54.829 54.840 0.059 0.000 0.836 448 L CB 0.257 42.349 42.059 0.056 0.000 1.105 448 L HN 0.466 nan 8.230 nan 0.000 0.477 449 R N 2.373 122.873 120.500 -0.001 0.000 2.679 449 R HA 0.217 4.629 4.340 0.120 0.000 0.269 449 R C -2.255 173.985 176.300 -0.101 0.000 1.076 449 R CA -1.578 54.501 56.100 -0.034 0.000 1.160 449 R CB -0.131 30.172 30.300 0.004 0.000 1.054 449 R HN 0.341 nan 8.270 nan 0.000 0.507 450 P HA -0.095 nan 4.420 nan 0.000 0.264 450 P C -0.563 176.599 177.300 -0.230 0.000 1.183 450 P CA 0.661 63.533 63.100 -0.380 0.000 0.763 450 P CB 0.093 31.567 31.700 -0.377 0.000 0.807 451 F N -1.657 118.139 119.950 -0.257 0.000 3.006 451 F HA -0.262 4.337 4.527 0.120 0.000 0.289 451 F C 0.954 176.868 175.800 0.190 0.000 0.772 451 F CA 0.438 58.368 58.000 -0.116 0.000 1.162 451 F CB -1.369 37.604 39.000 -0.045 0.000 1.382 451 F HN 0.353 nan 8.300 nan 0.000 0.406 452 E N 1.475 121.812 120.200 0.229 0.000 2.343 452 E HA 0.431 4.853 4.350 0.120 0.000 0.269 452 E C 0.186 177.016 176.600 0.382 0.000 1.047 452 E CA -0.656 55.888 56.400 0.241 0.000 0.874 452 E CB 0.956 30.728 29.700 0.120 0.000 1.033 452 E HN 0.280 nan 8.360 nan 0.000 0.409 453 R N 2.727 123.357 120.500 0.216 0.000 2.532 453 R HA 0.211 4.623 4.340 0.120 0.000 0.297 453 R C -1.795 174.525 176.300 0.034 0.000 0.984 453 R CA -0.641 55.508 56.100 0.082 0.000 0.884 453 R CB 1.273 31.330 30.300 -0.405 0.000 1.182 453 R HN 0.457 nan 8.270 nan 0.000 0.442 454 D N 5.438 125.893 120.400 0.091 0.000 2.505 454 D HA 0.192 4.904 4.640 0.120 0.000 0.250 454 D C 0.442 176.840 176.300 0.163 0.000 1.164 454 D CA -0.599 53.461 54.000 0.100 0.000 0.870 454 D CB 1.238 42.107 40.800 0.114 0.000 1.160 454 D HN 0.654 nan 8.370 nan 0.000 0.549 455 I N 0.974 121.619 120.570 0.125 0.000 3.927 455 I HA 0.271 4.513 4.170 0.120 0.000 0.332 455 I C 0.462 176.712 176.117 0.221 0.000 1.485 455 I CA -0.608 60.837 61.300 0.242 0.000 1.131 455 I CB 0.143 38.180 38.000 0.062 0.000 1.092 455 I HN 0.138 nan 8.210 nan 0.000 0.410 456 S N 1.227 117.006 115.700 0.132 0.000 2.600 456 S HA 0.256 4.798 4.470 0.120 0.000 0.265 456 S C 0.241 174.886 174.600 0.074 0.000 1.325 456 S CA -0.413 57.841 58.200 0.091 0.000 1.002 456 S CB 1.139 64.377 63.200 0.063 0.000 0.921 456 S HN 0.494 nan 8.310 nan 0.000 0.554 457 N N 0.274 119.026 118.700 0.087 0.000 2.673 457 N HA 0.244 5.056 4.740 0.120 0.000 0.265 457 N C -1.048 174.600 175.510 0.231 0.000 1.709 457 N CA -0.403 52.720 53.050 0.121 0.000 0.792 457 N CB 0.719 39.259 38.487 0.088 0.000 1.286 457 N HN 0.746 nan 8.380 nan 0.000 0.506 458 V N -0.645 119.350 119.914 0.135 0.000 2.630 458 V HA 0.839 5.030 4.120 0.120 0.000 0.305 458 V C -2.332 173.719 176.094 -0.072 0.000 1.046 458 V CA -2.201 60.143 62.300 0.072 0.000 0.934 458 V CB 1.254 33.095 31.823 0.030 0.000 1.003 458 V HN 0.098 nan 8.190 nan 0.000 0.451 459 P HA 0.231 nan 4.420 nan 0.000 0.267 459 P C -1.126 176.055 177.300 -0.200 0.000 1.200 459 P CA 0.193 62.965 63.100 -0.548 0.000 0.772 459 P CB 0.162 31.386 31.700 -0.795 0.000 0.855 460 F N 1.790 121.555 119.950 -0.308 0.000 2.458 460 F HA 0.520 5.119 4.527 0.120 0.000 0.336 460 F C -0.089 175.649 175.800 -0.104 0.000 1.114 460 F CA -0.341 57.544 58.000 -0.191 0.000 0.987 460 F CB 1.365 40.217 39.000 -0.246 0.000 1.130 460 F HN 0.138 nan 8.300 nan 0.000 0.458 461 S N 6.753 122.125 115.700 -0.546 0.000 2.473 461 S HA 0.453 4.995 4.470 0.120 0.000 0.307 461 S C -1.966 172.262 174.600 -0.621 0.000 1.094 461 S CA -1.775 56.185 58.200 -0.400 0.000 1.070 461 S CB 1.648 64.695 63.200 -0.254 0.000 1.019 461 S HN 0.518 nan 8.310 nan 0.000 0.480 462 P HA -0.071 nan 4.420 nan 0.000 0.220 462 P C 0.692 177.960 177.300 -0.054 0.000 1.148 462 P CA 0.867 63.919 63.100 -0.080 0.000 0.803 462 P CB -0.004 31.767 31.700 0.119 0.000 0.782 463 D N -1.660 118.676 120.400 -0.106 0.000 2.355 463 D HA 0.045 4.756 4.640 0.120 0.000 0.218 463 D C 1.519 177.691 176.300 -0.213 0.000 1.004 463 D CA 0.836 54.765 54.000 -0.119 0.000 0.880 463 D CB -0.746 40.000 40.800 -0.091 0.000 0.911 463 D HN 0.240 nan 8.370 nan 0.000 0.528 464 G N 0.186 108.799 108.800 -0.312 0.000 2.234 464 G HA2 -0.287 3.745 3.960 0.120 0.000 0.235 464 G HA3 -0.287 3.745 3.960 0.120 0.000 0.235 464 G C 0.306 175.042 174.900 -0.273 0.000 0.997 464 G CA 0.132 44.949 45.100 -0.471 0.000 0.623 464 G HN 0.463 nan 8.290 nan 0.000 0.514 465 K N 1.443 121.724 120.400 -0.198 0.000 2.258 465 K HA 0.417 4.809 4.320 0.120 0.000 0.264 465 K C -2.070 174.445 176.600 -0.142 0.000 1.007 465 K CA -1.344 54.853 56.287 -0.149 0.000 0.941 465 K CB 0.399 32.826 32.500 -0.122 0.000 0.966 465 K HN 0.073 nan 8.250 nan 0.000 0.480 466 P HA -0.042 nan 4.420 nan 0.000 0.268 466 P C -0.836 176.390 177.300 -0.122 0.000 1.208 466 P CA -0.274 62.762 63.100 -0.106 0.000 0.777 466 P CB 0.495 32.146 31.700 -0.081 0.000 0.875 467 c N 1.733 120.251 118.600 -0.136 0.000 2.607 467 c HA 0.471 5.113 4.570 0.120 0.000 0.350 467 c C -0.773 173.209 174.090 -0.178 0.000 1.101 467 c CA 0.077 56.299 56.329 -0.178 0.000 1.282 467 c CB 0.503 42.877 42.510 -0.227 0.000 1.825 467 c HN 0.554 nan 8.230 nan 0.000 0.460 468 T N 6.996 121.455 114.554 -0.158 0.000 2.963 468 T HA 0.380 4.801 4.350 0.120 0.000 0.328 468 T C -2.671 171.955 174.700 -0.124 0.000 1.048 468 T CA -0.404 61.621 62.100 -0.124 0.000 1.033 468 T CB 1.290 70.116 68.868 -0.070 0.000 1.010 468 T HN 0.498 nan 8.240 nan 0.000 0.469 469 P HA 0.181 nan 4.420 nan 0.000 0.266 469 P C -2.109 175.191 177.300 -0.001 0.000 1.195 469 P CA -0.927 62.125 63.100 -0.080 0.000 0.768 469 P CB 0.076 31.773 31.700 -0.004 0.000 0.838 470 P HA 0.325 nan 4.420 nan 0.000 0.206 470 P C -0.785 176.479 177.300 -0.060 0.000 1.854 470 P CA -0.297 62.793 63.100 -0.017 0.000 0.969 470 P CB 0.073 31.781 31.700 0.012 0.000 1.843 471 A N 1.867 124.625 122.820 -0.104 0.000 2.271 471 A HA 0.531 4.923 4.320 0.120 0.000 0.288 471 A C 0.354 177.840 177.584 -0.163 0.000 1.094 471 A CA -0.755 51.212 52.037 -0.116 0.000 0.828 471 A CB 0.401 19.328 19.000 -0.121 0.000 1.091 471 A HN 0.329 nan 8.150 nan 0.000 0.493 472 L N 0.399 121.540 121.223 -0.137 0.000 2.467 472 L HA 0.106 4.518 4.340 0.120 0.000 0.270 472 L C 0.497 177.230 176.870 -0.229 0.000 1.205 472 L CA 0.301 55.049 54.840 -0.154 0.000 0.828 472 L CB -0.103 41.907 42.059 -0.081 0.000 1.101 472 L HN 0.995 nan 8.230 nan 0.000 0.479 473 N N -0.684 117.843 118.700 -0.288 0.000 2.708 473 N HA -0.209 4.603 4.740 0.120 0.000 0.249 473 N C -0.666 174.527 175.510 -0.530 0.000 1.097 473 N CA 0.398 53.268 53.050 -0.300 0.000 0.710 473 N CB -0.974 37.471 38.487 -0.069 0.000 1.032 473 N HN 0.459 nan 8.380 nan 0.000 0.551 474 c N 1.076 119.156 118.600 -0.866 0.000 2.364 474 c HA 0.680 5.322 4.570 0.120 0.000 0.324 474 c C -0.831 172.719 174.090 -0.901 0.000 1.234 474 c CA -0.561 55.362 56.329 -0.676 0.000 1.417 474 c CB -0.058 42.189 42.510 -0.438 0.000 2.101 474 c HN 0.345 nan 8.230 nan 0.000 0.466 475 Y N 1.903 122.088 120.300 -0.191 0.000 2.581 475 Y HA 0.513 5.135 4.550 0.119 0.000 0.345 475 Y C -0.556 175.143 175.900 -0.334 0.000 1.036 475 Y CA -0.785 57.217 58.100 -0.163 0.000 1.042 475 Y CB 1.032 39.490 38.460 -0.003 0.000 1.289 475 Y HN 0.679 nan 8.280 nan 0.000 0.471 476 W N 3.826 125.219 121.300 0.155 0.000 2.338 476 W HA 0.369 5.101 4.660 0.120 0.000 0.307 476 W C -1.708 174.775 176.519 -0.060 0.000 1.167 476 W CA -1.575 55.792 57.345 0.037 0.000 1.208 476 W CB 0.997 30.474 29.460 0.029 0.000 1.228 476 W HN 0.332 nan 8.180 nan 0.000 0.499 477 P HA 0.001 nan 4.420 nan 0.000 0.236 477 P C -0.099 177.069 177.300 -0.220 0.000 1.177 477 P CA 0.931 63.843 63.100 -0.313 0.000 0.773 477 P CB 0.687 32.214 31.700 -0.289 0.000 0.878 478 L N 0.279 121.467 121.223 -0.059 0.000 2.325 478 L HA 0.437 4.849 4.340 0.120 0.000 0.278 478 L C 0.492 177.289 176.870 -0.123 0.000 1.023 478 L CA -0.671 54.068 54.840 -0.169 0.000 0.811 478 L CB 1.552 43.416 42.059 -0.325 0.000 1.249 478 L HN -0.053 nan 8.230 nan 0.000 0.431 479 N N 0.596 119.038 118.700 -0.430 0.000 2.292 479 N HA 0.261 5.073 4.740 0.120 0.000 0.303 479 N C -1.555 173.657 175.510 -0.496 0.000 1.140 479 N CA -0.737 51.998 53.050 -0.525 0.000 0.788 479 N CB 2.140 40.139 38.487 -0.813 0.000 1.361 479 N HN 0.548 nan 8.380 nan 0.000 0.489 480 D N 1.572 121.861 120.400 -0.184 0.000 2.256 480 D HA 0.158 4.870 4.640 0.120 0.000 0.250 480 D C -0.410 175.943 176.300 0.088 0.000 1.093 480 D CA 0.301 54.317 54.000 0.026 0.000 0.882 480 D CB 0.526 41.463 40.800 0.229 0.000 1.185 480 D HN 0.352 nan 8.370 nan 0.000 0.437 481 Y N 0.446 120.826 120.300 0.133 0.000 2.578 481 Y HA 0.305 4.927 4.550 0.120 0.000 0.339 481 Y C 1.503 177.111 175.900 -0.486 0.000 1.231 481 Y CA 0.087 58.073 58.100 -0.190 0.000 1.461 481 Y CB 0.716 38.826 38.460 -0.584 0.000 1.323 481 Y HN 0.313 nan 8.280 nan 0.000 0.590 482 G N 3.747 112.293 108.800 -0.424 0.000 2.522 482 G HA2 0.474 4.506 3.960 0.120 0.000 0.318 482 G HA3 0.474 4.506 3.960 0.120 0.000 0.318 482 G C -1.329 173.232 174.900 -0.564 0.000 1.192 482 G CA -0.520 44.030 45.100 -0.917 0.000 0.988 482 G HN 0.500 nan 8.290 nan 0.000 0.480 483 F N 2.618 122.360 119.950 -0.346 0.000 2.350 483 F HA 0.369 4.969 4.527 0.122 0.000 0.365 483 F C -0.235 175.416 175.800 -0.248 0.000 1.122 483 F CA -0.827 57.086 58.000 -0.146 0.000 1.139 483 F CB 1.003 39.959 39.000 -0.073 0.000 1.220 483 F HN 0.338 nan 8.300 nan 0.000 0.499 484 Y N 1.204 121.582 120.300 0.129 0.000 2.387 484 Y HA 0.206 4.829 4.550 0.120 0.000 0.336 484 Y C 1.501 177.447 175.900 0.078 0.000 1.067 484 Y CA -0.738 57.408 58.100 0.076 0.000 1.114 484 Y CB 1.510 39.993 38.460 0.039 0.000 1.208 484 Y HN 0.460 nan 8.280 nan 0.000 0.458 485 T N 0.194 114.864 114.554 0.194 0.000 2.788 485 T HA -0.106 4.316 4.350 0.120 0.000 0.268 485 T C 0.800 175.568 174.700 0.112 0.000 1.044 485 T CA 1.778 63.948 62.100 0.117 0.000 1.139 485 T CB -0.218 68.700 68.868 0.084 0.000 0.867 485 T HN 0.654 nan 8.240 nan 0.000 0.454 486 T N 3.312 117.942 114.554 0.128 0.000 3.285 486 T HA 0.328 4.750 4.350 0.120 0.000 0.232 486 T C 0.181 174.917 174.700 0.060 0.000 0.973 486 T CA -0.492 61.654 62.100 0.077 0.000 1.023 486 T CB -0.375 68.525 68.868 0.053 0.000 1.158 486 T HN 0.483 nan 8.240 nan 0.000 0.590 487 T N -1.892 112.718 114.554 0.093 0.000 2.901 487 T HA 0.736 5.158 4.350 0.120 0.000 0.293 487 T C 0.617 175.400 174.700 0.138 0.000 1.084 487 T CA -0.947 61.209 62.100 0.092 0.000 1.008 487 T CB 1.577 70.520 68.868 0.125 0.000 1.170 487 T HN 0.199 nan 8.240 nan 0.000 0.509 488 G N 0.050 108.954 108.800 0.174 0.000 2.630 488 G HA2 0.351 4.383 3.960 0.120 0.000 0.236 488 G HA3 0.351 4.383 3.960 0.120 0.000 0.236 488 G C 0.924 175.952 174.900 0.215 0.000 1.248 488 G CA -0.681 44.533 45.100 0.190 0.000 0.844 488 G HN 0.863 nan 8.290 nan 0.000 0.588 489 I N 1.333 121.991 120.570 0.147 0.000 2.454 489 I HA -0.152 4.090 4.170 0.120 0.000 0.254 489 I C 2.776 178.967 176.117 0.123 0.000 1.156 489 I CA 1.273 62.663 61.300 0.151 0.000 1.433 489 I CB -0.120 37.959 38.000 0.131 0.000 1.082 489 I HN 0.653 nan 8.210 nan 0.000 0.432 490 G N -0.340 108.474 108.800 0.024 0.000 2.448 490 G HA2 -0.251 3.781 3.960 0.120 0.000 0.219 490 G HA3 -0.251 3.781 3.960 0.120 0.000 0.219 490 G C 1.131 175.875 174.900 -0.261 0.000 1.127 490 G CA 0.572 45.564 45.100 -0.180 0.000 0.766 490 G HN 0.424 nan 8.290 nan 0.000 0.552 491 Y N 0.214 120.580 120.300 0.110 0.000 2.467 491 Y HA 0.321 4.942 4.550 0.119 0.000 0.250 491 Y C 1.486 177.545 175.900 0.264 0.000 1.155 491 Y CA -0.446 57.751 58.100 0.162 0.000 1.249 491 Y CB 0.382 38.922 38.460 0.133 0.000 1.146 491 Y HN 0.149 nan 8.280 nan 0.000 0.524 492 Q N 2.144 122.122 119.800 0.298 0.000 2.260 492 Q HA 0.236 4.648 4.340 0.120 0.000 0.238 492 Q C -2.440 173.495 176.000 -0.109 0.000 0.948 492 Q CA -2.235 53.653 55.803 0.141 0.000 0.895 492 Q CB 0.707 29.487 28.738 0.069 0.000 1.218 492 Q HN -0.024 nan 8.270 nan 0.000 0.470 493 P HA 0.089 nan 4.420 nan 0.000 0.279 493 P C -1.534 175.316 177.300 -0.751 0.000 1.239 493 P CA 0.017 62.398 63.100 -1.198 0.000 0.789 493 P CB 0.487 31.138 31.700 -1.749 0.000 0.933 494 Y N 0.928 120.839 120.300 -0.648 0.000 2.361 494 Y HA 0.384 5.006 4.550 0.121 0.000 0.337 494 Y C 1.082 176.552 175.900 -0.716 0.000 0.965 494 Y CA -0.635 57.127 58.100 -0.562 0.000 1.091 494 Y CB 1.997 40.251 38.460 -0.343 0.000 1.182 494 Y HN 0.149 nan 8.280 nan 0.000 0.450 495 R N 2.164 122.052 120.500 -1.020 0.000 2.438 495 R HA 0.570 4.982 4.340 0.120 0.000 0.287 495 R C -1.158 174.580 176.300 -0.937 0.000 1.077 495 R CA -0.485 54.834 56.100 -1.301 0.000 1.034 495 R CB 0.814 29.718 30.300 -2.327 0.000 0.993 495 R HN 0.350 nan 8.270 nan 0.000 0.459 496 V N 3.782 123.363 119.914 -0.555 0.000 2.531 496 V HA 0.331 4.522 4.120 0.120 0.000 0.301 496 V C -0.463 175.383 176.094 -0.413 0.000 1.034 496 V CA -0.820 61.199 62.300 -0.469 0.000 0.865 496 V CB 2.121 33.487 31.823 -0.761 0.000 0.995 496 V HN 0.431 nan 8.190 nan 0.000 0.424 497 V N 5.318 125.139 119.914 -0.155 0.000 2.407 497 V HA 0.448 4.639 4.120 0.120 0.000 0.291 497 V C -0.286 175.686 176.094 -0.203 0.000 1.018 497 V CA -0.599 61.591 62.300 -0.183 0.000 0.842 497 V CB 2.029 33.790 31.823 -0.103 0.000 0.996 497 V HN 0.623 nan 8.190 nan 0.000 0.426 498 V N 6.821 126.616 119.914 -0.199 0.000 2.370 498 V HA 0.437 4.629 4.120 0.120 0.000 0.279 498 V C -0.103 176.016 176.094 0.042 0.000 1.029 498 V CA -0.420 61.856 62.300 -0.040 0.000 0.870 498 V CB 1.407 33.239 31.823 0.015 0.000 0.984 498 V HN 0.630 nan 8.190 nan 0.000 0.451 499 L N 4.415 125.659 121.223 0.036 0.000 2.262 499 L HA 0.474 4.886 4.340 0.120 0.000 0.288 499 L C 0.307 177.207 176.870 0.051 0.000 1.035 499 L CA 0.029 54.890 54.840 0.036 0.000 0.820 499 L CB 1.432 43.416 42.059 -0.125 0.000 1.204 499 L HN 0.554 nan 8.230 nan 0.000 0.424 500 S N 3.034 118.833 115.700 0.165 0.000 2.480 500 S HA 0.446 4.987 4.470 0.120 0.000 0.286 500 S C -0.022 174.665 174.600 0.146 0.000 1.180 500 S CA -0.463 57.816 58.200 0.131 0.000 1.075 500 S CB 0.486 63.854 63.200 0.279 0.000 0.996 500 S HN 0.324 nan 8.310 nan 0.000 0.487 501 F N 2.431 122.452 119.950 0.119 0.000 2.661 501 F HA 0.261 4.858 4.527 0.116 0.000 0.356 501 F C 1.203 177.061 175.800 0.097 0.000 1.244 501 F CA -0.362 57.699 58.000 0.101 0.000 1.290 501 F CB 0.075 39.111 39.000 0.060 0.000 1.677 501 F HN 0.446 nan 8.300 nan 0.000 0.649 502 E N 0.000 120.363 120.200 0.271 0.000 2.725 502 E HA 0.000 4.422 4.350 0.120 0.000 0.291 502 E CA 0.000 56.542 56.400 0.238 0.000 0.976 502 E CB 0.000 29.917 29.700 0.362 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440