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 2v4u_1_A DATA FIRST_RESID 296 DATA SEQUENCE MKICSIALVG KYTKLRDCYA SVFKALEHSA LAINHKLNLM YIDSIDLEKI DATA SEQUENCE TETEDPVKFH EAWQKLCKAD GILVPGGFGI RGTLGKLQAI SWARTKKIPF DATA SEQUENCE LGVXLGMQLA VIEFARNCLN LKDADSTEFR PNAPVPLVID MPEHNPGNLG DATA SEQUENCE GTMRLGIRRT VFKTENSILR KLYGDVPFIE ERHRHRFEVN PNLIKQFEQN DATA SEQUENCE DLSFVGQDVD GDRMEIIELA NHPYFVGVQF HPEFSSRPMK PSPPYLGLLL DATA SEQUENCE AATGNLNAYL QQGCKLS 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 296 M HA 0.000 nan 4.480 nan 0.000 0.227 296 M C 0.000 176.225 176.300 -0.125 0.000 1.140 296 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 296 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 297 K N 1.350 121.608 120.400 -0.237 0.000 2.295 297 K HA 0.587 4.913 4.320 0.009 0.000 0.270 297 K C -0.891 175.647 176.600 -0.103 0.000 1.011 297 K CA 0.041 56.205 56.287 -0.204 0.000 0.953 297 K CB 0.554 32.858 32.500 -0.325 0.000 0.956 297 K HN 0.392 nan 8.250 nan 0.000 0.477 298 I N 1.787 122.370 120.570 0.023 0.000 2.353 298 I HA 0.123 4.298 4.170 0.009 0.000 0.293 298 I C -0.339 175.864 176.117 0.143 0.000 0.992 298 I CA -0.788 60.558 61.300 0.076 0.000 1.268 298 I CB 1.336 39.361 38.000 0.042 0.000 1.387 298 I HN 0.603 nan 8.210 nan 0.000 0.478 299 C N 5.357 124.737 119.300 0.134 0.000 2.295 299 C HA 0.524 4.989 4.460 0.009 0.000 0.331 299 C C 0.370 175.366 174.990 0.010 0.000 1.280 299 C CA -0.171 58.877 59.018 0.050 0.000 1.746 299 C CB 0.289 28.004 27.740 -0.041 0.000 2.328 299 C HN 0.776 nan 8.230 nan 0.000 0.521 300 S N 6.180 121.881 115.700 0.002 0.000 2.429 300 S HA 0.659 5.134 4.470 0.009 0.000 0.302 300 S C -0.596 173.986 174.600 -0.030 0.000 1.115 300 S CA -0.397 57.796 58.200 -0.011 0.000 1.095 300 S CB 0.480 63.682 63.200 0.003 0.000 0.987 300 S HN 0.626 nan 8.310 nan 0.000 0.474 301 I N 2.886 123.421 120.570 -0.058 0.000 2.447 301 I HA 0.406 4.581 4.170 0.009 0.000 0.287 301 I C 0.230 176.279 176.117 -0.114 0.000 1.023 301 I CA -0.882 60.371 61.300 -0.078 0.000 1.083 301 I CB 1.191 39.132 38.000 -0.098 0.000 1.245 301 I HN 0.630 nan 8.210 nan 0.000 0.434 302 A N 7.357 130.120 122.820 -0.095 0.000 2.354 302 A HA 0.513 4.839 4.320 0.009 0.000 0.281 302 A C -0.410 177.081 177.584 -0.154 0.000 1.174 302 A CA -0.332 51.629 52.037 -0.128 0.000 0.828 302 A CB 0.410 19.347 19.000 -0.105 0.000 1.099 302 A HN 0.748 nan 8.150 nan 0.000 0.516 303 L N 4.629 125.720 121.223 -0.220 0.000 2.264 303 L HA 0.454 4.799 4.340 0.009 0.000 0.287 303 L C -0.915 175.855 176.870 -0.166 0.000 1.039 303 L CA -0.527 54.172 54.840 -0.235 0.000 0.829 303 L CB 0.987 42.824 42.059 -0.369 0.000 1.211 303 L HN 0.420 nan 8.230 nan 0.000 0.427 304 V N 6.241 126.078 119.914 -0.128 0.000 2.339 304 V HA 0.588 4.713 4.120 0.009 0.000 0.261 304 V C 0.740 176.798 176.094 -0.061 0.000 1.058 304 V CA 0.281 62.525 62.300 -0.094 0.000 0.897 304 V CB 0.072 31.846 31.823 -0.082 0.000 1.052 304 V HN 0.953 nan 8.190 nan 0.000 0.480 305 G N 3.587 112.371 108.800 -0.026 0.000 3.187 305 G HA2 0.322 4.287 3.960 0.009 0.000 0.175 305 G HA3 0.322 4.287 3.960 0.009 0.000 0.175 305 G C 0.398 175.335 174.900 0.060 0.000 1.112 305 G CA -0.187 44.952 45.100 0.064 0.000 0.821 305 G HN 0.390 nan 8.290 nan 0.000 0.636 306 K N -1.306 119.151 120.400 0.096 0.000 2.335 306 K HA 0.283 4.608 4.320 0.009 0.000 0.195 306 K C -0.438 175.938 176.600 -0.373 0.000 1.058 306 K CA 0.272 56.411 56.287 -0.247 0.000 0.988 306 K CB 0.216 32.387 32.500 -0.548 0.000 0.880 306 K HN 0.391 nan 8.250 nan 0.000 0.513 307 Y N -0.937 119.464 120.300 0.169 0.000 2.598 307 Y HA 0.222 4.778 4.550 0.009 0.000 0.340 307 Y C 0.873 176.817 175.900 0.073 0.000 1.038 307 Y CA -0.815 57.334 58.100 0.081 0.000 1.100 307 Y CB 1.918 40.401 38.460 0.037 0.000 1.281 307 Y HN -0.278 nan 8.280 nan 0.000 0.488 308 T N 0.588 115.259 114.554 0.195 0.000 3.145 308 T HA 0.169 4.525 4.350 0.009 0.000 0.255 308 T C -0.209 174.516 174.700 0.042 0.000 1.039 308 T CA -0.132 62.043 62.100 0.126 0.000 0.928 308 T CB -0.580 68.334 68.868 0.077 0.000 1.029 308 T HN 0.583 nan 8.240 nan 0.000 0.554 309 K N -0.070 120.233 120.400 -0.162 0.000 2.571 309 K HA 0.514 4.840 4.320 0.009 0.000 0.289 309 K C -1.466 174.507 176.600 -1.045 0.000 1.028 309 K CA -1.208 54.759 56.287 -0.532 0.000 0.895 309 K CB 0.664 33.006 32.500 -0.263 0.000 1.534 309 K HN -0.113 nan 8.250 nan 0.000 0.421 310 L N 1.939 122.494 121.223 -1.114 0.000 2.562 310 L HA 0.227 4.572 4.340 0.009 0.000 0.271 310 L C -0.312 176.294 176.870 -0.440 0.000 1.167 310 L CA 0.779 55.150 54.840 -0.781 0.000 0.917 310 L CB -0.288 41.520 42.059 -0.418 0.000 1.187 310 L HN 0.677 nan 8.230 nan 0.000 0.482 311 R N 2.664 122.974 120.500 -0.318 0.000 2.787 311 R HA 0.350 4.696 4.340 0.009 0.000 0.271 311 R C 0.744 176.915 176.300 -0.215 0.000 0.993 311 R CA -0.417 55.454 56.100 -0.382 0.000 0.993 311 R CB 1.108 30.968 30.300 -0.733 0.000 1.155 311 R HN 0.671 nan 8.270 nan 0.000 0.486 312 D N 0.247 120.520 120.400 -0.212 0.000 2.263 312 D HA -0.164 4.481 4.640 0.009 0.000 0.208 312 D C 1.424 177.671 176.300 -0.088 0.000 0.971 312 D CA 1.360 55.291 54.000 -0.115 0.000 0.867 312 D CB -0.231 40.507 40.800 -0.103 0.000 0.929 312 D HN 0.669 nan 8.370 nan 0.000 0.492 313 C N -0.645 118.547 119.300 -0.180 0.000 2.432 313 C HA -0.047 4.419 4.460 0.009 0.000 0.282 313 C C 1.749 176.653 174.990 -0.143 0.000 1.388 313 C CA -0.219 58.683 59.018 -0.193 0.000 1.777 313 C CB -1.639 25.923 27.740 -0.296 0.000 1.882 313 C HN 0.175 nan 8.230 nan 0.000 0.520 314 Y N 1.331 121.693 120.300 0.102 0.000 2.524 314 Y HA 0.511 5.066 4.550 0.009 0.000 0.266 314 Y C 2.330 178.315 175.900 0.142 0.000 1.180 314 Y CA -0.359 57.828 58.100 0.145 0.000 1.244 314 Y CB -0.984 37.611 38.460 0.225 0.000 1.125 314 Y HN 0.331 nan 8.280 nan 0.000 0.524 315 A N -0.541 122.407 122.820 0.212 0.000 1.883 315 A HA -0.192 4.133 4.320 0.009 0.000 0.217 315 A C 2.494 180.186 177.584 0.181 0.000 1.186 315 A CA 2.228 54.376 52.037 0.185 0.000 0.624 315 A CB -0.834 18.231 19.000 0.108 0.000 0.822 315 A HN 0.329 nan 8.150 nan 0.000 0.444 316 S N -0.784 115.009 115.700 0.154 0.000 2.382 316 S HA -0.107 4.369 4.470 0.009 0.000 0.228 316 S C 1.922 176.482 174.600 -0.066 0.000 1.027 316 S CA 1.307 59.557 58.200 0.082 0.000 0.991 316 S CB -0.382 62.924 63.200 0.177 0.000 0.823 316 S HN 0.339 nan 8.310 nan 0.000 0.469 317 V N 1.158 121.074 119.914 0.004 0.000 2.261 317 V HA -0.167 3.958 4.120 0.009 0.000 0.246 317 V C 1.880 177.913 176.094 -0.101 0.000 1.047 317 V CA 1.985 64.244 62.300 -0.069 0.000 1.015 317 V CB -0.718 31.185 31.823 0.134 0.000 0.642 317 V HN 0.558 nan 8.190 nan 0.000 0.446 318 F N 1.022 120.938 119.950 -0.057 0.000 2.095 318 F HA -0.210 4.323 4.527 0.010 0.000 0.298 318 F C 2.419 178.102 175.800 -0.195 0.000 1.104 318 F CA 2.005 59.961 58.000 -0.074 0.000 1.232 318 F CB -0.313 38.711 39.000 0.039 0.000 0.987 318 F HN -0.012 nan 8.300 nan 0.000 0.475 319 K N -0.016 120.226 120.400 -0.263 0.000 2.057 319 K HA -0.153 4.172 4.320 0.009 0.000 0.207 319 K C 2.300 178.318 176.600 -0.970 0.000 1.049 319 K CA 1.131 57.090 56.287 -0.548 0.000 0.931 319 K CB -0.530 31.804 32.500 -0.277 0.000 0.714 319 K HN 0.378 nan 8.250 nan 0.000 0.440 320 A N 1.339 123.727 122.820 -0.719 0.000 1.902 320 A HA -0.145 4.180 4.320 0.009 0.000 0.217 320 A C 2.108 179.347 177.584 -0.574 0.000 1.181 320 A CA 1.245 52.854 52.037 -0.712 0.000 0.623 320 A CB -0.599 17.759 19.000 -1.069 0.000 0.818 320 A HN 0.168 nan 8.150 nan 0.000 0.443 321 L N -0.886 120.021 121.223 -0.527 0.000 2.017 321 L HA -0.205 4.140 4.340 0.009 0.000 0.208 321 L C 2.711 179.359 176.870 -0.370 0.000 1.073 321 L CA 1.815 56.464 54.840 -0.318 0.000 0.745 321 L CB -0.531 41.377 42.059 -0.252 0.000 0.894 321 L HN 0.521 nan 8.230 nan 0.000 0.432 322 E N -0.226 119.621 120.200 -0.587 0.000 2.077 322 E HA -0.242 4.113 4.350 0.009 0.000 0.193 322 E C 2.083 178.549 176.600 -0.222 0.000 0.989 322 E CA 1.530 57.644 56.400 -0.477 0.000 0.800 322 E CB -0.059 29.244 29.700 -0.662 0.000 0.746 322 E HN 0.635 nan 8.360 nan 0.000 0.452 323 H N -0.653 118.289 119.070 -0.214 0.000 2.319 323 H HA -0.090 4.471 4.556 0.009 0.000 0.297 323 H C 2.548 177.800 175.328 -0.126 0.000 1.097 323 H CA 1.258 57.221 56.048 -0.141 0.000 1.285 323 H CB 0.068 29.753 29.762 -0.128 0.000 1.368 323 H HN 0.070 nan 8.280 nan 0.000 0.495 324 S N 0.393 116.077 115.700 -0.026 0.000 2.356 324 S HA -0.177 4.298 4.470 0.009 0.000 0.223 324 S C 2.508 177.053 174.600 -0.091 0.000 1.032 324 S CA 0.755 58.910 58.200 -0.075 0.000 1.005 324 S CB -0.351 62.795 63.200 -0.091 0.000 0.867 324 S HN 0.540 nan 8.310 nan 0.000 0.449 325 A N 1.744 124.505 122.820 -0.099 0.000 1.851 325 A HA -0.094 4.232 4.320 0.009 0.000 0.216 325 A C 2.162 179.740 177.584 -0.011 0.000 1.195 325 A CA 1.467 53.464 52.037 -0.065 0.000 0.622 325 A CB -1.003 17.951 19.000 -0.077 0.000 0.831 325 A HN 0.441 nan 8.150 nan 0.000 0.444 326 L N -0.820 120.393 121.223 -0.017 0.000 2.042 326 L HA -0.242 4.103 4.340 0.009 0.000 0.210 326 L C 3.029 179.905 176.870 0.010 0.000 1.076 326 L CA 1.151 55.994 54.840 0.005 0.000 0.749 326 L CB -0.507 41.556 42.059 0.008 0.000 0.893 326 L HN 0.468 nan 8.230 nan 0.000 0.432 327 A N 0.356 123.173 122.820 -0.004 0.000 2.125 327 A HA -0.112 4.214 4.320 0.009 0.000 0.219 327 A C 1.818 179.402 177.584 -0.000 0.000 1.156 327 A CA 1.521 53.553 52.037 -0.008 0.000 0.671 327 A CB -0.660 18.322 19.000 -0.030 0.000 0.794 327 A HN 0.646 nan 8.150 nan 0.000 0.459 328 I N -5.544 115.030 120.570 0.007 0.000 3.856 328 I HA 0.333 4.508 4.170 0.009 0.000 0.330 328 I C -0.165 176.066 176.117 0.189 0.000 1.546 328 I CA -0.291 61.042 61.300 0.054 0.000 1.132 328 I CB -0.784 37.194 38.000 -0.037 0.000 1.157 328 I HN 0.218 nan 8.210 nan 0.000 0.440 329 N N 1.210 119.977 118.700 0.113 0.000 2.738 329 N HA -0.216 4.529 4.740 0.009 0.000 0.249 329 N C -0.680 174.843 175.510 0.021 0.000 1.047 329 N CA 0.617 53.703 53.050 0.059 0.000 0.707 329 N CB -1.486 37.009 38.487 0.012 0.000 0.937 329 N HN 0.637 nan 8.380 nan 0.000 0.545 330 H N 0.040 119.091 119.070 -0.031 0.000 2.679 330 H HA 0.424 4.986 4.556 0.009 0.000 0.367 330 H C -0.036 175.274 175.328 -0.030 0.000 1.162 330 H CA -0.721 55.308 56.048 -0.030 0.000 1.181 330 H CB 1.185 30.922 29.762 -0.041 0.000 1.693 330 H HN 0.093 nan 8.280 nan 0.000 0.538 331 K N 2.104 122.548 120.400 0.074 0.000 2.249 331 K HA 0.277 4.603 4.320 0.009 0.000 0.280 331 K C -0.852 175.781 176.600 0.055 0.000 1.033 331 K CA -0.705 55.611 56.287 0.047 0.000 0.946 331 K CB 0.585 33.102 32.500 0.028 0.000 1.005 331 K HN 0.375 nan 8.250 nan 0.000 0.469 332 L N 4.408 125.646 121.223 0.026 0.000 2.265 332 L HA 0.271 4.617 4.340 0.009 0.000 0.288 332 L C -0.897 175.996 176.870 0.038 0.000 1.058 332 L CA 0.037 54.880 54.840 0.004 0.000 0.809 332 L CB 0.653 42.674 42.059 -0.063 0.000 1.179 332 L HN 0.681 nan 8.230 nan 0.000 0.429 333 N N 4.750 123.463 118.700 0.022 0.000 2.707 333 N HA 0.250 4.996 4.740 0.009 0.000 0.235 333 N C -1.428 174.073 175.510 -0.016 0.000 1.028 333 N CA -0.434 52.629 53.050 0.023 0.000 0.906 333 N CB 0.520 39.019 38.487 0.020 0.000 1.131 333 N HN 0.568 nan 8.380 nan 0.000 0.509 334 L N 3.752 124.962 121.223 -0.021 0.000 2.260 334 L HA 0.498 4.843 4.340 0.009 0.000 0.289 334 L C -0.510 176.217 176.870 -0.239 0.000 1.057 334 L CA 0.040 54.785 54.840 -0.159 0.000 0.811 334 L CB 0.447 42.400 42.059 -0.175 0.000 1.184 334 L HN 0.538 nan 8.230 nan 0.000 0.429 335 M N 5.707 125.170 119.600 -0.230 0.000 2.129 335 M HA 0.319 4.805 4.480 0.009 0.000 0.348 335 M C -1.270 174.889 176.300 -0.234 0.000 1.116 335 M CA -0.300 54.909 55.300 -0.151 0.000 1.022 335 M CB 0.946 33.495 32.600 -0.084 0.000 1.599 335 M HN 0.354 nan 8.290 nan 0.000 0.449 336 Y N 3.791 124.073 120.300 -0.030 0.000 2.327 336 Y HA 0.527 5.082 4.550 0.009 0.000 0.336 336 Y C -0.047 175.825 175.900 -0.046 0.000 1.035 336 Y CA -0.284 57.796 58.100 -0.033 0.000 1.165 336 Y CB 0.752 39.220 38.460 0.014 0.000 1.181 336 Y HN 0.519 nan 8.280 nan 0.000 0.494 337 I N 3.363 123.966 120.570 0.055 0.000 2.418 337 I HA 0.150 4.326 4.170 0.009 0.000 0.287 337 I C -0.698 175.409 176.117 -0.017 0.000 1.008 337 I CA -0.963 60.319 61.300 -0.030 0.000 1.104 337 I CB 1.504 39.416 38.000 -0.147 0.000 1.264 337 I HN 0.506 nan 8.210 nan 0.000 0.438 338 D N 4.372 124.766 120.400 -0.009 0.000 2.346 338 D HA 0.002 4.648 4.640 0.009 0.000 0.260 338 D C 1.373 177.629 176.300 -0.073 0.000 1.252 338 D CA 0.198 54.182 54.000 -0.027 0.000 0.895 338 D CB 1.182 41.973 40.800 -0.015 0.000 1.097 338 D HN 0.617 nan 8.370 nan 0.000 0.489 339 S N 3.664 119.320 115.700 -0.074 0.000 2.442 339 S HA -0.178 4.297 4.470 0.009 0.000 0.236 339 S C 2.069 176.623 174.600 -0.076 0.000 1.007 339 S CA 0.482 58.625 58.200 -0.095 0.000 0.965 339 S CB -0.377 62.785 63.200 -0.063 0.000 0.773 339 S HN 0.651 nan 8.310 nan 0.000 0.504 340 I N 2.040 122.581 120.570 -0.049 0.000 2.493 340 I HA -0.127 4.049 4.170 0.009 0.000 0.254 340 I C 1.820 177.945 176.117 0.013 0.000 1.160 340 I CA 1.142 62.433 61.300 -0.015 0.000 1.445 340 I CB -0.479 37.510 38.000 -0.018 0.000 1.086 340 I HN 0.192 nan 8.210 nan 0.000 0.433 341 D N 1.078 121.467 120.400 -0.019 0.000 2.178 341 D HA -0.114 4.532 4.640 0.009 0.000 0.201 341 D C 2.165 178.463 176.300 -0.003 0.000 0.980 341 D CA 1.192 55.194 54.000 0.004 0.000 0.842 341 D CB -0.164 40.602 40.800 -0.057 0.000 0.948 341 D HN 0.339 nan 8.370 nan 0.000 0.472 342 L N 0.501 121.630 121.223 -0.157 0.000 2.552 342 L HA 0.035 4.380 4.340 0.009 0.000 0.227 342 L C 0.731 177.784 176.870 0.305 0.000 1.146 342 L CA 0.407 55.083 54.840 -0.272 0.000 0.858 342 L CB -0.155 41.519 42.059 -0.642 0.000 0.969 342 L HN -0.104 nan 8.230 nan 0.000 0.451 343 E N 0.163 120.533 120.200 0.284 0.000 2.343 343 E HA 0.067 4.423 4.350 0.009 0.000 0.269 343 E C 0.552 177.360 176.600 0.347 0.000 1.047 343 E CA -0.444 56.133 56.400 0.296 0.000 0.874 343 E CB 1.033 30.819 29.700 0.143 0.000 1.033 343 E HN 0.062 nan 8.360 nan 0.000 0.409 344 K N 1.627 122.155 120.400 0.213 0.000 2.089 344 K HA -0.228 4.098 4.320 0.009 0.000 0.210 344 K C 1.899 178.461 176.600 -0.063 0.000 1.048 344 K CA 1.412 57.700 56.287 0.003 0.000 0.926 344 K CB -0.240 32.261 32.500 0.001 0.000 0.714 344 K HN 0.576 nan 8.250 nan 0.000 0.448 345 I N 1.027 121.601 120.570 0.006 0.000 2.236 345 I HA -0.313 3.862 4.170 0.009 0.000 0.249 345 I C 2.092 178.203 176.117 -0.009 0.000 1.102 345 I CA 1.569 62.866 61.300 -0.005 0.000 1.365 345 I CB -0.779 37.230 38.000 0.015 0.000 1.051 345 I HN 0.248 nan 8.210 nan 0.000 0.420 346 T N -0.503 114.075 114.554 0.041 0.000 2.896 346 T HA -0.165 4.191 4.350 0.009 0.000 0.263 346 T C 1.750 176.443 174.700 -0.011 0.000 1.050 346 T CA 1.028 63.173 62.100 0.075 0.000 1.140 346 T CB -0.182 68.804 68.868 0.195 0.000 0.877 346 T HN 0.407 nan 8.240 nan 0.000 0.457 347 E N 0.785 120.811 120.200 -0.289 0.000 2.097 347 E HA -0.196 4.160 4.350 0.009 0.000 0.196 347 E C 2.023 178.462 176.600 -0.270 0.000 1.000 347 E CA 1.595 57.597 56.400 -0.663 0.000 0.804 347 E CB -0.076 28.847 29.700 -1.296 0.000 0.740 347 E HN 0.392 nan 8.360 nan 0.000 0.454 348 T N 0.418 114.861 114.554 -0.185 0.000 2.737 348 T HA -0.119 4.237 4.350 0.009 0.000 0.265 348 T C 1.489 176.160 174.700 -0.047 0.000 1.038 348 T CA 1.571 63.612 62.100 -0.098 0.000 1.144 348 T CB -0.138 68.686 68.868 -0.074 0.000 0.866 348 T HN 0.292 nan 8.240 nan 0.000 0.434 349 E N 0.088 120.271 120.200 -0.028 0.000 2.276 349 E HA 0.046 4.402 4.350 0.009 0.000 0.193 349 E C 0.326 176.936 176.600 0.017 0.000 0.983 349 E CA 0.411 56.809 56.400 -0.003 0.000 0.861 349 E CB 0.454 30.155 29.700 0.002 0.000 0.817 349 E HN 0.148 nan 8.360 nan 0.000 0.485 350 D N -0.368 120.051 120.400 0.033 0.000 2.714 350 D HA 0.081 4.726 4.640 0.009 0.000 0.264 350 D C -2.117 174.250 176.300 0.112 0.000 1.231 350 D CA -1.718 52.321 54.000 0.065 0.000 0.802 350 D CB 0.908 41.748 40.800 0.066 0.000 1.319 350 D HN -0.164 nan 8.370 nan 0.000 0.528 351 P HA -0.142 nan 4.420 nan 0.000 0.218 351 P C 1.722 179.236 177.300 0.356 0.000 1.148 351 P CA 0.523 63.744 63.100 0.202 0.000 0.822 351 P CB 0.626 32.432 31.700 0.177 0.000 0.784 352 V N 0.820 120.874 119.914 0.233 0.000 2.287 352 V HA -0.252 3.873 4.120 0.009 0.000 0.248 352 V C 2.629 178.841 176.094 0.196 0.000 1.053 352 V CA 1.970 64.394 62.300 0.206 0.000 1.027 352 V CB -1.131 30.762 31.823 0.117 0.000 0.646 352 V HN 0.140 nan 8.190 nan 0.000 0.447 353 K N -0.880 119.616 120.400 0.159 0.000 2.026 353 K HA -0.206 4.120 4.320 0.009 0.000 0.208 353 K C 2.101 178.783 176.600 0.136 0.000 1.048 353 K CA 1.997 58.357 56.287 0.121 0.000 0.929 353 K CB -0.395 32.162 32.500 0.095 0.000 0.713 353 K HN 0.447 nan 8.250 nan 0.000 0.439 354 F N 1.441 121.412 119.950 0.035 0.000 2.065 354 F HA -0.279 4.253 4.527 0.009 0.000 0.298 354 F C 2.000 177.823 175.800 0.037 0.000 1.112 354 F CA 1.939 59.946 58.000 0.011 0.000 1.212 354 F CB -0.277 38.686 39.000 -0.061 0.000 0.975 354 F HN 0.153 nan 8.300 nan 0.000 0.476 355 H N -0.532 118.694 119.070 0.259 0.000 2.462 355 H HA -0.055 4.507 4.556 0.009 0.000 0.292 355 H C 2.070 177.423 175.328 0.041 0.000 1.049 355 H CA 1.470 57.600 56.048 0.137 0.000 1.334 355 H CB -0.179 29.691 29.762 0.179 0.000 1.404 355 H HN 0.414 nan 8.280 nan 0.000 0.544 356 E N 0.472 120.748 120.200 0.126 0.000 2.051 356 E HA -0.182 4.174 4.350 0.009 0.000 0.192 356 E C 2.447 179.016 176.600 -0.051 0.000 0.991 356 E CA 0.820 57.246 56.400 0.042 0.000 0.799 356 E CB -0.087 29.639 29.700 0.043 0.000 0.748 356 E HN 0.514 nan 8.360 nan 0.000 0.449 357 A N 0.653 123.391 122.820 -0.136 0.000 1.883 357 A HA -0.193 4.132 4.320 0.009 0.000 0.217 357 A C 1.814 179.139 177.584 -0.431 0.000 1.186 357 A CA 1.382 53.237 52.037 -0.303 0.000 0.624 357 A CB -1.082 17.672 19.000 -0.410 0.000 0.822 357 A HN 0.380 nan 8.150 nan 0.000 0.444 358 W N -0.301 120.756 121.300 -0.405 0.000 2.388 358 W HA -0.103 4.562 4.660 0.009 0.000 0.294 358 W C 2.648 178.973 176.519 -0.323 0.000 1.212 358 W CA 1.380 58.452 57.345 -0.455 0.000 1.271 358 W CB -0.166 28.942 29.460 -0.586 0.000 1.126 358 W HN 0.567 nan 8.180 nan 0.000 0.535 359 Q N 1.165 120.974 119.800 0.015 0.000 2.061 359 Q HA -0.257 4.089 4.340 0.009 0.000 0.204 359 Q C 1.945 177.921 176.000 -0.040 0.000 0.984 359 Q CA 2.028 57.835 55.803 0.007 0.000 0.846 359 Q CB -0.199 28.560 28.738 0.035 0.000 0.902 359 Q HN 0.208 nan 8.270 nan 0.000 0.421 360 K N 0.017 120.370 120.400 -0.079 0.000 2.063 360 K HA -0.175 4.151 4.320 0.009 0.000 0.208 360 K C 2.123 178.646 176.600 -0.128 0.000 1.048 360 K CA 1.381 57.613 56.287 -0.092 0.000 0.928 360 K CB -0.229 32.208 32.500 -0.106 0.000 0.713 360 K HN 0.188 nan 8.250 nan 0.000 0.442 361 L N 0.711 121.792 121.223 -0.236 0.000 2.093 361 L HA -0.168 4.177 4.340 0.009 0.000 0.208 361 L C 1.930 178.670 176.870 -0.215 0.000 1.085 361 L CA 1.623 56.284 54.840 -0.299 0.000 0.755 361 L CB -0.238 41.464 42.059 -0.596 0.000 0.904 361 L HN 0.215 nan 8.230 nan 0.000 0.435 362 C N -0.215 118.970 119.300 -0.191 0.000 2.468 362 C HA -0.042 4.424 4.460 0.009 0.000 0.277 362 C C 2.459 177.520 174.990 0.118 0.000 1.400 362 C CA 0.724 59.731 59.018 -0.019 0.000 1.770 362 C CB -1.035 26.685 27.740 -0.033 0.000 1.905 362 C HN 0.606 nan 8.230 nan 0.000 0.519 363 K N 1.313 121.745 120.400 0.053 0.000 2.426 363 K HA 0.286 4.612 4.320 0.009 0.000 0.193 363 K C 0.655 177.294 176.600 0.065 0.000 1.028 363 K CA 0.418 56.743 56.287 0.065 0.000 1.047 363 K CB 0.072 32.594 32.500 0.036 0.000 0.821 363 K HN 0.277 nan 8.250 nan 0.000 0.513 364 A N 2.042 124.900 122.820 0.064 0.000 2.440 364 A HA 0.060 4.386 4.320 0.009 0.000 0.251 364 A C 0.084 177.718 177.584 0.085 0.000 1.089 364 A CA -0.422 51.647 52.037 0.053 0.000 0.779 364 A CB 0.297 19.319 19.000 0.036 0.000 1.022 364 A HN 0.283 nan 8.150 nan 0.000 0.492 365 D N 1.482 121.911 120.400 0.050 0.000 2.333 365 D HA 0.171 4.816 4.640 0.009 0.000 0.208 365 D C 0.810 177.139 176.300 0.048 0.000 0.984 365 D CA 1.515 55.542 54.000 0.046 0.000 0.873 365 D CB 0.416 41.224 40.800 0.012 0.000 0.935 365 D HN 0.696 nan 8.370 nan 0.000 0.521 366 G N 0.094 108.920 108.800 0.042 0.000 2.720 366 G HA2 0.586 4.551 3.960 0.009 0.000 0.295 366 G HA3 0.586 4.551 3.960 0.009 0.000 0.295 366 G C -1.452 173.473 174.900 0.042 0.000 1.437 366 G CA -0.615 44.513 45.100 0.047 0.000 0.886 366 G HN -0.013 nan 8.290 nan 0.000 0.509 367 I N 0.825 121.441 120.570 0.076 0.000 2.498 367 I HA 0.474 4.649 4.170 0.009 0.000 0.290 367 I C -1.162 174.923 176.117 -0.052 0.000 1.032 367 I CA -0.901 60.446 61.300 0.078 0.000 1.073 367 I CB 2.298 40.440 38.000 0.237 0.000 1.251 367 I HN 0.365 nan 8.210 nan 0.000 0.426 368 L N 7.831 128.980 121.223 -0.124 0.000 2.381 368 L HA 0.594 4.940 4.340 0.009 0.000 0.274 368 L C -1.208 175.557 176.870 -0.176 0.000 0.988 368 L CA -0.401 54.280 54.840 -0.265 0.000 0.824 368 L CB 1.840 43.764 42.059 -0.225 0.000 1.263 368 L HN 0.313 nan 8.230 nan 0.000 0.410 369 V N 7.815 127.610 119.914 -0.198 0.000 2.293 369 V HA 0.492 4.617 4.120 0.009 0.000 0.275 369 V C -1.970 174.059 176.094 -0.107 0.000 1.021 369 V CA -1.169 61.093 62.300 -0.064 0.000 0.815 369 V CB 0.835 32.722 31.823 0.108 0.000 1.025 369 V HN 0.699 nan 8.190 nan 0.000 0.448 370 P HA 0.278 nan 4.420 nan 0.000 0.293 370 P C 0.411 177.763 177.300 0.088 0.000 1.304 370 P CA -0.171 62.930 63.100 0.002 0.000 0.767 370 P CB 0.788 32.518 31.700 0.050 0.000 1.247 371 G N -1.356 107.545 108.800 0.168 0.000 2.491 371 G HA2 0.438 4.403 3.960 0.009 0.000 0.238 371 G HA3 0.438 4.403 3.960 0.009 0.000 0.238 371 G C 0.139 175.187 174.900 0.247 0.000 1.277 371 G CA 0.040 45.274 45.100 0.223 0.000 0.851 371 G HN 0.636 nan 8.290 nan 0.000 0.573 372 G N -2.027 106.890 108.800 0.196 0.000 2.630 372 G HA2 0.815 4.781 3.960 0.009 0.000 0.296 372 G HA3 0.815 4.781 3.960 0.009 0.000 0.296 372 G C -1.149 173.835 174.900 0.140 0.000 1.285 372 G CA -0.305 44.891 45.100 0.160 0.000 0.958 372 G HN 1.372 nan 8.290 nan 0.000 0.479 373 F N 0.106 120.114 119.950 0.097 0.000 2.430 373 F HA 0.765 5.297 4.527 0.009 0.000 0.362 373 F C 0.986 176.803 175.800 0.028 0.000 1.103 373 F CA -0.495 57.545 58.000 0.068 0.000 1.045 373 F CB 0.673 39.684 39.000 0.019 0.000 1.276 373 F HN 2.055 nan 8.300 nan 0.000 0.444 374 G N 1.247 110.097 108.800 0.083 0.000 2.642 374 G HA2 -0.134 3.831 3.960 0.009 0.000 0.231 374 G HA3 -0.134 3.831 3.960 0.009 0.000 0.231 374 G C 0.732 175.429 174.900 -0.340 0.000 1.338 374 G CA 0.313 45.326 45.100 -0.144 0.000 0.883 374 G HN 1.836 nan 8.290 nan 0.000 0.570 375 I N 0.886 120.973 120.570 -0.804 0.000 3.419 375 I HA 0.157 4.332 4.170 0.009 0.000 0.286 375 I C 1.628 177.603 176.117 -0.236 0.000 1.268 375 I CA 0.070 61.050 61.300 -0.533 0.000 1.414 375 I CB -0.228 37.375 38.000 -0.662 0.000 1.074 375 I HN 0.482 nan 8.210 nan 0.000 0.457 376 R N 1.361 121.735 120.500 -0.211 0.000 2.446 376 R HA 0.051 4.396 4.340 0.009 0.000 0.314 376 R C 0.837 177.089 176.300 -0.080 0.000 1.003 376 R CA 1.066 57.088 56.100 -0.129 0.000 1.018 376 R CB -0.174 30.049 30.300 -0.127 0.000 0.945 376 R HN 0.462 nan 8.270 nan 0.000 0.419 377 G N 3.375 112.140 108.800 -0.057 0.000 2.160 377 G HA2 -0.298 3.668 3.960 0.009 0.000 0.251 377 G HA3 -0.298 3.668 3.960 0.009 0.000 0.251 377 G C 0.725 175.617 174.900 -0.013 0.000 1.008 377 G CA 0.621 45.701 45.100 -0.033 0.000 0.724 377 G HN 0.687 nan 8.290 nan 0.000 0.514 378 T N 0.097 114.646 114.554 -0.007 0.000 2.746 378 T HA -0.098 4.257 4.350 0.009 0.000 0.267 378 T C 2.401 177.121 174.700 0.033 0.000 1.039 378 T CA 1.592 63.703 62.100 0.020 0.000 1.142 378 T CB -0.128 68.758 68.868 0.030 0.000 0.866 378 T HN 0.452 nan 8.240 nan 0.000 0.444 379 L N 1.602 122.845 121.223 0.034 0.000 2.046 379 L HA 0.096 4.442 4.340 0.009 0.000 0.208 379 L C 2.529 179.437 176.870 0.063 0.000 1.077 379 L CA 2.067 56.940 54.840 0.054 0.000 0.747 379 L CB -1.305 40.788 42.059 0.057 0.000 0.896 379 L HN 0.277 nan 8.230 nan 0.000 0.432 380 G N -0.578 108.245 108.800 0.040 0.000 2.440 380 G HA2 -0.303 3.662 3.960 0.009 0.000 0.218 380 G HA3 -0.303 3.662 3.960 0.009 0.000 0.218 380 G C 1.689 176.578 174.900 -0.018 0.000 1.154 380 G CA 1.010 46.114 45.100 0.008 0.000 0.767 380 G HN 0.456 nan 8.290 nan 0.000 0.552 381 K N -0.107 120.292 120.400 -0.001 0.000 2.057 381 K HA 0.076 4.402 4.320 0.009 0.000 0.207 381 K C 2.529 179.153 176.600 0.039 0.000 1.049 381 K CA 0.756 57.051 56.287 0.013 0.000 0.931 381 K CB -0.312 32.207 32.500 0.032 0.000 0.714 381 K HN 0.269 nan 8.250 nan 0.000 0.440 382 L N 1.223 122.479 121.223 0.055 0.000 2.042 382 L HA -0.255 4.091 4.340 0.009 0.000 0.210 382 L C 2.549 179.478 176.870 0.099 0.000 1.076 382 L CA 1.430 56.313 54.840 0.072 0.000 0.749 382 L CB -0.440 41.665 42.059 0.076 0.000 0.893 382 L HN 0.256 nan 8.230 nan 0.000 0.432 383 Q N -0.421 119.455 119.800 0.126 0.000 2.084 383 Q HA -0.187 4.158 4.340 0.009 0.000 0.202 383 Q C 2.476 178.612 176.000 0.226 0.000 0.978 383 Q CA 1.523 57.462 55.803 0.226 0.000 0.844 383 Q CB -0.277 28.651 28.738 0.318 0.000 0.898 383 Q HN 0.575 nan 8.270 nan 0.000 0.426 384 A N 0.914 123.772 122.820 0.063 0.000 1.883 384 A HA -0.196 4.129 4.320 0.009 0.000 0.217 384 A C 2.040 179.698 177.584 0.123 0.000 1.186 384 A CA 1.315 53.371 52.037 0.031 0.000 0.624 384 A CB -0.648 18.317 19.000 -0.059 0.000 0.822 384 A HN 0.306 nan 8.150 nan 0.000 0.444 385 I N -0.500 120.090 120.570 0.032 0.000 2.226 385 I HA -0.218 3.958 4.170 0.009 0.000 0.245 385 I C 2.734 178.867 176.117 0.027 0.000 1.100 385 I CA 1.386 62.611 61.300 -0.126 0.000 1.374 385 I CB -0.275 37.621 38.000 -0.172 0.000 1.057 385 I HN 0.213 nan 8.210 nan 0.000 0.413 386 S N -0.032 115.734 115.700 0.110 0.000 2.359 386 S HA -0.230 4.245 4.470 0.009 0.000 0.224 386 S C 1.689 176.398 174.600 0.182 0.000 1.035 386 S CA 1.285 59.561 58.200 0.128 0.000 1.018 386 S CB -0.445 62.847 63.200 0.153 0.000 0.876 386 S HN 0.574 nan 8.310 nan 0.000 0.448 387 W N 2.220 123.591 121.300 0.118 0.000 2.335 387 W HA -0.223 4.442 4.660 0.009 0.000 0.311 387 W C 2.431 179.033 176.519 0.138 0.000 1.213 387 W CA 1.618 59.056 57.345 0.155 0.000 1.274 387 W CB -0.683 28.921 29.460 0.241 0.000 1.148 387 W HN 0.351 nan 8.180 nan 0.000 0.498 388 A N 0.670 123.680 122.820 0.317 0.000 1.933 388 A HA -0.202 4.123 4.320 0.009 0.000 0.218 388 A C 2.141 179.903 177.584 0.297 0.000 1.175 388 A CA 1.741 53.963 52.037 0.308 0.000 0.628 388 A CB -0.943 18.257 19.000 0.332 0.000 0.814 388 A HN 0.381 nan 8.150 nan 0.000 0.444 389 R N -0.396 120.196 120.500 0.154 0.000 2.061 389 R HA -0.130 4.215 4.340 0.009 0.000 0.230 389 R C 2.493 178.795 176.300 0.003 0.000 1.140 389 R CA 2.282 58.363 56.100 -0.032 0.000 0.940 389 R CB -0.613 29.548 30.300 -0.232 0.000 0.839 389 R HN 0.646 nan 8.270 nan 0.000 0.429 390 T N -0.948 113.564 114.554 -0.070 0.000 2.904 390 T HA 0.017 4.373 4.350 0.009 0.000 0.267 390 T C 1.439 176.017 174.700 -0.205 0.000 1.059 390 T CA 0.739 62.762 62.100 -0.129 0.000 1.137 390 T CB 0.071 68.853 68.868 -0.143 0.000 0.879 390 T HN 0.073 nan 8.240 nan 0.000 0.467 391 K N 0.922 121.135 120.400 -0.310 0.000 2.387 391 K HA 0.169 4.495 4.320 0.009 0.000 0.198 391 K C 0.162 176.648 176.600 -0.191 0.000 1.022 391 K CA -0.085 55.980 56.287 -0.370 0.000 1.128 391 K CB 0.266 32.306 32.500 -0.765 0.000 0.853 391 K HN 0.266 nan 8.250 nan 0.000 0.523 392 K N 0.700 121.034 120.400 -0.110 0.000 3.071 392 K HA -0.176 4.150 4.320 0.009 0.000 0.265 392 K C -0.001 176.499 176.600 -0.166 0.000 1.060 392 K CA 0.605 56.730 56.287 -0.269 0.000 0.767 392 K CB -2.090 30.226 32.500 -0.307 0.000 1.241 392 K HN 0.168 nan 8.250 nan 0.000 0.486 393 I N 1.253 121.901 120.570 0.130 0.000 2.395 393 I HA 0.150 4.325 4.170 0.009 0.000 0.289 393 I C -1.735 174.632 176.117 0.416 0.000 1.023 393 I CA -2.807 58.623 61.300 0.217 0.000 1.350 393 I CB 0.168 38.329 38.000 0.269 0.000 1.409 393 I HN -0.192 nan 8.210 nan 0.000 0.507 394 P HA -0.034 nan 4.420 nan 0.000 0.261 394 P C -0.858 176.666 177.300 0.374 0.000 1.173 394 P CA 0.584 63.938 63.100 0.424 0.000 0.760 394 P CB 0.130 31.957 31.700 0.212 0.000 0.783 395 F N 5.389 125.425 119.950 0.143 0.000 2.556 395 F HA 0.629 5.161 4.527 0.009 0.000 0.314 395 F C -1.809 173.794 175.800 -0.328 0.000 1.106 395 F CA -1.236 56.661 58.000 -0.172 0.000 0.911 395 F CB 1.394 40.111 39.000 -0.472 0.000 1.190 395 F HN 0.074 nan 8.300 nan 0.000 0.448 396 L N 5.618 126.012 121.223 -1.383 0.000 2.404 396 L HA 0.840 5.186 4.340 0.009 0.000 0.272 396 L C -0.851 175.069 176.870 -1.583 0.000 0.980 396 L CA -0.215 53.876 54.840 -1.248 0.000 0.836 396 L CB 1.713 43.351 42.059 -0.701 0.000 1.238 396 L HN 0.738 nan 8.230 nan 0.000 0.408 397 G N 4.342 112.370 108.800 -1.286 0.000 2.368 397 G HA2 0.618 4.583 3.960 0.009 0.000 0.320 397 G HA3 0.618 4.583 3.960 0.009 0.000 0.320 397 G C -1.114 173.518 174.900 -0.447 0.000 1.158 397 G CA -0.377 44.344 45.100 -0.632 0.000 0.912 397 G HN 0.539 nan 8.290 nan 0.000 0.456 401 G N 0.332 109.125 108.800 -0.011 0.000 2.443 401 G HA2 -0.212 3.754 3.960 0.009 0.000 0.219 401 G HA3 -0.212 3.754 3.960 0.009 0.000 0.219 401 G C 1.354 176.278 174.900 0.040 0.000 1.131 401 G CA 1.092 46.206 45.100 0.024 0.000 0.775 401 G HN 0.336 nan 8.290 nan 0.000 0.547 402 M N -0.124 119.440 119.600 -0.060 0.000 2.123 402 M HA -0.054 4.432 4.480 0.009 0.000 0.263 402 M C 2.724 179.036 176.300 0.019 0.000 1.069 402 M CA 1.383 56.652 55.300 -0.051 0.000 1.133 402 M CB -0.125 32.383 32.600 -0.153 0.000 1.356 402 M HN 0.265 nan 8.290 nan 0.000 0.415 403 Q N 0.261 120.069 119.800 0.013 0.000 2.084 403 Q HA -0.160 4.186 4.340 0.009 0.000 0.202 403 Q C 2.016 178.068 176.000 0.087 0.000 0.978 403 Q CA 1.562 57.398 55.803 0.055 0.000 0.844 403 Q CB -0.245 28.523 28.738 0.049 0.000 0.898 403 Q HN 0.533 nan 8.270 nan 0.000 0.426 404 L N 0.101 121.374 121.223 0.082 0.000 2.083 404 L HA -0.160 4.186 4.340 0.009 0.000 0.209 404 L C 2.489 179.428 176.870 0.115 0.000 1.083 404 L CA 0.839 55.736 54.840 0.095 0.000 0.752 404 L CB -0.599 41.511 42.059 0.086 0.000 0.899 404 L HN 0.222 nan 8.230 nan 0.000 0.433 405 A N -0.288 122.607 122.820 0.126 0.000 1.933 405 A HA -0.125 4.201 4.320 0.009 0.000 0.218 405 A C 2.345 180.052 177.584 0.204 0.000 1.175 405 A CA 1.554 53.688 52.037 0.163 0.000 0.628 405 A CB -0.698 18.418 19.000 0.195 0.000 0.814 405 A HN 0.189 nan 8.150 nan 0.000 0.444 406 V N 0.187 120.205 119.914 0.173 0.000 2.343 406 V HA -0.259 3.866 4.120 0.009 0.000 0.247 406 V C 2.409 178.694 176.094 0.317 0.000 1.051 406 V CA 1.998 64.430 62.300 0.221 0.000 1.036 406 V CB -0.627 31.297 31.823 0.168 0.000 0.654 406 V HN 0.573 nan 8.190 nan 0.000 0.451 407 I N -0.353 120.354 120.570 0.228 0.000 2.202 407 I HA -0.191 3.985 4.170 0.009 0.000 0.242 407 I C 2.735 178.956 176.117 0.173 0.000 1.091 407 I CA 1.508 62.927 61.300 0.197 0.000 1.368 407 I CB -0.445 37.639 38.000 0.140 0.000 1.058 407 I HN 0.337 nan 8.210 nan 0.000 0.410 408 E N 1.113 121.408 120.200 0.158 0.000 2.058 408 E HA -0.284 4.071 4.350 0.009 0.000 0.194 408 E C 2.171 178.849 176.600 0.131 0.000 0.997 408 E CA 1.722 58.196 56.400 0.123 0.000 0.801 408 E CB -0.284 29.480 29.700 0.108 0.000 0.746 408 E HN 0.413 nan 8.360 nan 0.000 0.450 409 F N 0.942 120.924 119.950 0.053 0.000 2.171 409 F HA -0.143 4.390 4.527 0.010 0.000 0.300 409 F C 2.236 178.059 175.800 0.037 0.000 1.090 409 F CA 1.594 59.612 58.000 0.031 0.000 1.293 409 F CB -0.360 38.683 39.000 0.072 0.000 1.013 409 F HN 0.077 nan 8.300 nan 0.000 0.486 410 A N 0.418 123.364 122.820 0.210 0.000 1.873 410 A HA -0.159 4.166 4.320 0.009 0.000 0.215 410 A C 2.337 179.880 177.584 -0.069 0.000 1.186 410 A CA 1.601 53.664 52.037 0.043 0.000 0.616 410 A CB -0.645 18.456 19.000 0.169 0.000 0.823 410 A HN 0.407 nan 8.150 nan 0.000 0.442 411 R N -0.651 119.839 120.500 -0.018 0.000 2.075 411 R HA -0.053 4.293 4.340 0.009 0.000 0.232 411 R C 1.082 177.328 176.300 -0.090 0.000 1.126 411 R CA 1.502 57.580 56.100 -0.036 0.000 0.963 411 R CB -0.163 30.140 30.300 0.005 0.000 0.858 411 R HN 0.485 nan 8.270 nan 0.000 0.435 412 N N -1.352 117.269 118.700 -0.132 0.000 2.250 412 N HA 0.046 4.792 4.740 0.009 0.000 0.190 412 N C 0.855 176.202 175.510 -0.271 0.000 1.116 412 N CA 0.410 53.366 53.050 -0.156 0.000 0.881 412 N CB 0.714 39.140 38.487 -0.101 0.000 1.006 412 N HN 0.172 nan 8.380 nan 0.000 0.491 413 C N -0.413 118.602 119.300 -0.475 0.000 3.270 413 C HA 0.384 4.850 4.460 0.009 0.000 0.369 413 C C 1.899 176.571 174.990 -0.530 0.000 1.326 413 C CA -0.237 58.387 59.018 -0.658 0.000 1.846 413 C CB -0.069 26.847 27.740 -1.373 0.000 2.534 413 C HN 0.247 nan 8.230 nan 0.000 0.649 414 L N 0.848 121.802 121.223 -0.448 0.000 2.693 414 L HA 0.240 4.586 4.340 0.009 0.000 0.235 414 L C 0.102 176.854 176.870 -0.196 0.000 1.127 414 L CA 0.087 54.748 54.840 -0.299 0.000 0.914 414 L CB -0.402 41.459 42.059 -0.329 0.000 1.193 414 L HN 0.219 nan 8.230 nan 0.000 0.502 415 N N 0.992 119.586 118.700 -0.176 0.000 2.721 415 N HA -0.193 4.553 4.740 0.009 0.000 0.249 415 N C -0.290 175.169 175.510 -0.086 0.000 1.072 415 N CA 0.869 53.851 53.050 -0.114 0.000 0.710 415 N CB -1.582 36.848 38.487 -0.096 0.000 0.993 415 N HN 0.322 nan 8.380 nan 0.000 0.547 416 L N 0.335 121.505 121.223 -0.087 0.000 2.389 416 L HA 0.155 4.501 4.340 0.009 0.000 0.265 416 L C 1.544 178.401 176.870 -0.023 0.000 1.167 416 L CA -0.512 54.298 54.840 -0.049 0.000 1.045 416 L CB 0.469 42.499 42.059 -0.047 0.000 1.351 416 L HN -0.093 nan 8.230 nan 0.000 0.419 417 K N 0.556 120.944 120.400 -0.021 0.000 2.103 417 K HA -0.174 4.151 4.320 0.009 0.000 0.207 417 K C 0.859 177.465 176.600 0.009 0.000 1.048 417 K CA 1.281 57.562 56.287 -0.009 0.000 0.930 417 K CB 0.122 32.615 32.500 -0.011 0.000 0.716 417 K HN 0.428 nan 8.250 nan 0.000 0.444 418 D N -0.085 120.325 120.400 0.015 0.000 2.388 418 D HA 0.136 4.781 4.640 0.009 0.000 0.221 418 D C -0.646 175.679 176.300 0.041 0.000 1.133 418 D CA -0.154 53.862 54.000 0.027 0.000 0.831 418 D CB 0.184 40.999 40.800 0.025 0.000 0.962 418 D HN 0.090 nan 8.370 nan 0.000 0.502 419 A N 0.513 123.361 122.820 0.046 0.000 2.546 419 A HA 0.339 4.665 4.320 0.009 0.000 0.243 419 A C 0.263 177.896 177.584 0.081 0.000 1.063 419 A CA 0.439 52.519 52.037 0.071 0.000 0.757 419 A CB 0.312 19.364 19.000 0.087 0.000 0.991 419 A HN 0.246 nan 8.150 nan 0.000 0.503 420 D N 0.103 120.556 120.400 0.087 0.000 2.665 420 D HA 0.409 5.055 4.640 0.009 0.000 0.287 420 D C -0.918 175.432 176.300 0.083 0.000 1.266 420 D CA -0.189 53.860 54.000 0.081 0.000 0.830 420 D CB 2.026 42.866 40.800 0.067 0.000 1.356 420 D HN 0.489 nan 8.370 nan 0.000 0.437 421 S N -0.821 114.914 115.700 0.059 0.000 2.525 421 S HA 0.332 4.808 4.470 0.009 0.000 0.278 421 S C 1.338 175.938 174.600 0.000 0.000 1.234 421 S CA 0.182 58.398 58.200 0.027 0.000 1.058 421 S CB 0.808 63.967 63.200 -0.068 0.000 0.983 421 S HN 0.445 nan 8.310 nan 0.000 0.495 422 T N 1.362 115.948 114.554 0.054 0.000 3.085 422 T HA 0.015 4.371 4.350 0.009 0.000 0.263 422 T C 1.385 176.050 174.700 -0.059 0.000 1.127 422 T CA 0.939 63.080 62.100 0.068 0.000 1.103 422 T CB -0.342 68.628 68.868 0.170 0.000 0.921 422 T HN 0.790 nan 8.240 nan 0.000 0.510 423 E N 0.807 120.741 120.200 -0.443 0.000 2.065 423 E HA -0.186 4.170 4.350 0.009 0.000 0.201 423 E C 0.377 176.488 176.600 -0.815 0.000 1.016 423 E CA 1.497 57.285 56.400 -1.021 0.000 0.818 423 E CB -0.167 28.439 29.700 -1.823 0.000 0.749 423 E HN 0.677 nan 8.360 nan 0.000 0.453 424 F N -0.428 119.446 119.950 -0.126 0.000 2.698 424 F HA 0.295 4.828 4.527 0.010 0.000 0.304 424 F C -0.205 175.585 175.800 -0.017 0.000 1.108 424 F CA -0.310 57.658 58.000 -0.054 0.000 1.263 424 F CB 0.794 39.758 39.000 -0.059 0.000 1.013 424 F HN -0.069 nan 8.300 nan 0.000 0.532 425 R N -0.610 119.946 120.500 0.092 0.000 3.101 425 R HA 0.313 4.658 4.340 0.009 0.000 0.242 425 R C -2.828 173.508 176.300 0.060 0.000 1.831 425 R CA -1.125 55.024 56.100 0.081 0.000 1.321 425 R CB 0.387 30.734 30.300 0.078 0.000 1.512 425 R HN -0.208 nan 8.270 nan 0.000 0.568 426 P HA -0.073 nan 4.420 nan 0.000 0.230 426 P C -0.445 176.889 177.300 0.056 0.000 1.158 426 P CA 0.672 63.809 63.100 0.063 0.000 0.769 426 P CB 0.125 31.863 31.700 0.063 0.000 0.807 427 N N 0.140 118.871 118.700 0.051 0.000 2.455 427 N HA 0.272 5.018 4.740 0.009 0.000 0.258 427 N C 0.015 175.551 175.510 0.043 0.000 1.158 427 N CA -0.177 52.899 53.050 0.043 0.000 0.893 427 N CB -0.233 38.277 38.487 0.038 0.000 1.173 427 N HN 0.087 nan 8.380 nan 0.000 0.503 428 A N 0.800 123.650 122.820 0.049 0.000 2.409 428 A HA 0.351 4.677 4.320 0.009 0.000 0.262 428 A C -1.026 176.585 177.584 0.045 0.000 1.113 428 A CA -0.963 51.104 52.037 0.049 0.000 0.790 428 A CB 0.514 19.549 19.000 0.057 0.000 1.046 428 A HN 0.116 nan 8.150 nan 0.000 0.496 429 P HA -0.071 nan 4.420 nan 0.000 0.215 429 P C 0.071 177.394 177.300 0.038 0.000 1.157 429 P CA 0.963 64.083 63.100 0.034 0.000 0.868 429 P CB 0.078 31.795 31.700 0.028 0.000 0.788 430 V N 2.181 122.121 119.914 0.044 0.000 2.259 430 V HA 0.204 4.329 4.120 0.009 0.000 0.267 430 V C -2.212 173.924 176.094 0.070 0.000 1.051 430 V CA -1.491 60.841 62.300 0.053 0.000 0.830 430 V CB 0.902 32.755 31.823 0.049 0.000 1.080 430 V HN 0.094 nan 8.190 nan 0.000 0.467 431 P HA 0.127 nan 4.420 nan 0.000 0.247 431 P C 0.568 177.929 177.300 0.102 0.000 1.756 431 P CA -0.208 62.943 63.100 0.085 0.000 1.117 431 P CB 1.285 33.030 31.700 0.075 0.000 1.869 432 L N 4.028 125.324 121.223 0.121 0.000 2.179 432 L HA 0.070 4.416 4.340 0.009 0.000 0.208 432 L C 0.430 177.387 176.870 0.146 0.000 1.096 432 L CA 1.515 56.449 54.840 0.156 0.000 0.779 432 L CB 0.228 42.406 42.059 0.198 0.000 0.922 432 L HN -0.031 nan 8.230 nan 0.000 0.443 433 V N 1.365 121.367 119.914 0.146 0.000 2.487 433 V HA 0.455 4.581 4.120 0.009 0.000 0.298 433 V C -0.292 175.953 176.094 0.250 0.000 1.028 433 V CA -0.576 61.827 62.300 0.173 0.000 0.860 433 V CB 1.714 33.631 31.823 0.157 0.000 0.991 433 V HN 0.200 nan 8.190 nan 0.000 0.427 434 I N 0.120 120.849 120.570 0.266 0.000 3.095 434 I HA 0.648 4.824 4.170 0.009 0.000 0.310 434 I C -0.931 175.112 176.117 -0.125 0.000 1.196 434 I CA -0.886 60.534 61.300 0.200 0.000 0.985 434 I CB 2.228 40.271 38.000 0.071 0.000 1.250 434 I HN 0.373 nan 8.210 nan 0.000 0.446 435 D N 4.226 124.345 120.400 -0.467 0.000 2.338 435 D HA 0.248 4.894 4.640 0.009 0.000 0.255 435 D C -0.861 175.201 176.300 -0.397 0.000 1.237 435 D CA 0.357 53.808 54.000 -0.915 0.000 0.883 435 D CB 0.848 41.219 40.800 -0.715 0.000 1.087 435 D HN 0.679 nan 8.370 nan 0.000 0.485 436 M N 6.142 125.539 119.600 -0.337 0.000 2.126 436 M HA 0.306 4.791 4.480 0.009 0.000 0.217 436 M C -2.655 173.551 176.300 -0.158 0.000 0.873 436 M CA -1.714 53.488 55.300 -0.163 0.000 0.707 436 M CB 1.548 34.092 32.600 -0.093 0.000 1.515 436 M HN 0.017 nan 8.290 nan 0.000 0.369 437 P HA 0.067 nan 4.420 nan 0.000 0.269 437 P C -0.918 176.233 177.300 -0.248 0.000 1.209 437 P CA 0.269 63.226 63.100 -0.238 0.000 0.776 437 P CB 0.479 31.992 31.700 -0.311 0.000 0.876 438 E N 0.977 121.016 120.200 -0.267 0.000 2.366 438 E HA 0.123 4.478 4.350 0.009 0.000 0.266 438 E C -0.506 175.850 176.600 -0.407 0.000 1.051 438 E CA -0.083 56.188 56.400 -0.215 0.000 0.884 438 E CB 0.187 29.790 29.700 -0.162 0.000 1.006 438 E HN 0.507 nan 8.360 nan 0.000 0.417 439 H N 1.442 120.476 119.070 -0.060 0.000 2.675 439 H HA 0.252 4.813 4.556 0.009 0.000 0.258 439 H C -0.753 174.547 175.328 -0.047 0.000 1.271 439 H CA -0.641 55.377 56.048 -0.050 0.000 1.462 439 H CB 0.259 29.994 29.762 -0.045 0.000 1.467 439 H HN 0.238 nan 8.280 nan 0.000 0.501 440 N N 2.618 121.320 118.700 0.004 0.000 2.508 440 N HA 0.236 4.982 4.740 0.009 0.000 0.285 440 N C -2.345 173.165 175.510 0.001 0.000 1.144 440 N CA -1.953 51.092 53.050 -0.008 0.000 0.978 440 N CB 0.732 39.196 38.487 -0.038 0.000 1.180 440 N HN 0.290 nan 8.380 nan 0.000 0.484 441 P HA 0.110 nan 4.420 nan 0.000 0.265 441 P C 0.837 178.131 177.300 -0.009 0.000 1.187 441 P CA 0.540 63.636 63.100 -0.006 0.000 0.766 441 P CB 0.350 32.043 31.700 -0.012 0.000 0.820 442 G N 1.122 109.918 108.800 -0.006 0.000 2.199 442 G HA2 -0.207 3.758 3.960 0.009 0.000 0.254 442 G HA3 -0.207 3.758 3.960 0.009 0.000 0.254 442 G C 0.188 175.083 174.900 -0.009 0.000 0.982 442 G CA -0.291 44.804 45.100 -0.008 0.000 0.632 442 G HN 0.584 nan 8.290 nan 0.000 0.529 443 N N -0.371 118.325 118.700 -0.008 0.000 2.384 443 N HA 0.678 5.424 4.740 0.009 0.000 0.301 443 N C -0.700 174.810 175.510 0.001 0.000 1.133 443 N CA -0.697 52.346 53.050 -0.011 0.000 0.853 443 N CB 1.817 40.289 38.487 -0.025 0.000 1.241 443 N HN 0.195 nan 8.380 nan 0.000 0.502 444 L N 1.097 122.320 121.223 -0.001 0.000 2.264 444 L HA 0.587 4.933 4.340 0.009 0.000 0.289 444 L C 0.820 177.696 176.870 0.010 0.000 1.044 444 L CA 0.640 55.486 54.840 0.009 0.000 0.807 444 L CB 0.191 42.252 42.059 0.003 0.000 1.192 444 L HN 0.828 nan 8.230 nan 0.000 0.425 445 G N 2.892 111.718 108.800 0.043 0.000 2.855 445 G HA2 -0.056 3.910 3.960 0.009 0.000 0.352 445 G HA3 -0.056 3.910 3.960 0.009 0.000 0.352 445 G C 0.161 175.043 174.900 -0.030 0.000 1.415 445 G CA -0.531 44.603 45.100 0.056 0.000 0.871 445 G HN 1.105 nan 8.290 nan 0.000 0.543 446 G N -0.822 107.892 108.800 -0.142 0.000 2.667 446 G HA2 0.778 4.743 3.960 0.009 0.000 0.250 446 G HA3 0.778 4.743 3.960 0.009 0.000 0.250 446 G C 0.486 175.224 174.900 -0.270 0.000 1.212 446 G CA 1.399 46.202 45.100 -0.494 0.000 0.874 446 G HN 2.127 nan 8.290 nan 0.000 0.561 447 T N -1.950 112.432 114.554 -0.286 0.000 2.843 447 T HA 0.564 4.920 4.350 0.009 0.000 0.302 447 T C -0.147 174.452 174.700 -0.169 0.000 1.232 447 T CA -0.872 61.125 62.100 -0.172 0.000 1.009 447 T CB 1.527 70.316 68.868 -0.131 0.000 1.254 447 T HN 0.608 nan 8.240 nan 0.000 0.504 448 M N 1.453 120.982 119.600 -0.118 0.000 2.243 448 M HA 0.342 4.828 4.480 0.009 0.000 0.341 448 M C 0.479 176.693 176.300 -0.143 0.000 1.130 448 M CA -0.482 54.748 55.300 -0.116 0.000 1.162 448 M CB 0.623 33.192 32.600 -0.052 0.000 1.497 448 M HN 0.725 nan 8.290 nan 0.000 0.456 449 R N 3.835 124.203 120.500 -0.221 0.000 2.402 449 R HA 0.307 4.653 4.340 0.009 0.000 0.331 449 R C -1.822 174.392 176.300 -0.142 0.000 1.040 449 R CA 0.036 55.980 56.100 -0.260 0.000 0.980 449 R CB -0.070 29.948 30.300 -0.470 0.000 0.967 449 R HN 0.601 nan 8.270 nan 0.000 0.440 450 L N 4.041 125.230 121.223 -0.057 0.000 2.422 450 L HA 0.657 5.003 4.340 0.009 0.000 0.264 450 L C 0.086 176.984 176.870 0.046 0.000 0.984 450 L CA 0.719 55.577 54.840 0.029 0.000 0.819 450 L CB 2.163 44.224 42.059 0.003 0.000 1.330 450 L HN 0.850 nan 8.230 nan 0.000 0.410 451 G N 2.924 111.784 108.800 0.101 0.000 2.615 451 G HA2 -0.163 3.802 3.960 0.009 0.000 0.218 451 G HA3 -0.163 3.802 3.960 0.009 0.000 0.218 451 G C -0.842 174.144 174.900 0.144 0.000 1.339 451 G CA -0.402 44.750 45.100 0.087 0.000 0.884 451 G HN 0.591 nan 8.290 nan 0.000 0.559 452 I N 1.955 122.582 120.570 0.096 0.000 2.474 452 I HA 0.575 4.750 4.170 0.009 0.000 0.287 452 I C 0.888 177.029 176.117 0.040 0.000 1.048 452 I CA 0.070 61.436 61.300 0.110 0.000 1.383 452 I CB 1.152 39.196 38.000 0.073 0.000 1.412 452 I HN 0.523 nan 8.210 nan 0.000 0.531 453 R N 4.315 124.839 120.500 0.040 0.000 2.771 453 R HA 0.459 4.804 4.340 0.009 0.000 0.274 453 R C -0.659 175.605 176.300 -0.059 0.000 0.987 453 R CA -1.160 54.871 56.100 -0.115 0.000 0.908 453 R CB 1.761 31.787 30.300 -0.458 0.000 1.213 453 R HN 0.516 nan 8.270 nan 0.000 0.468 454 R N 0.601 121.043 120.500 -0.098 0.000 2.298 454 R HA 0.276 4.622 4.340 0.009 0.000 0.310 454 R C -0.865 175.383 176.300 -0.086 0.000 1.068 454 R CA 0.187 56.237 56.100 -0.083 0.000 0.957 454 R CB 0.746 30.941 30.300 -0.175 0.000 1.003 454 R HN 0.444 nan 8.270 nan 0.000 0.454 455 T N 4.045 118.542 114.554 -0.095 0.000 2.797 455 T HA 0.335 4.691 4.350 0.009 0.000 0.279 455 T C -0.773 173.823 174.700 -0.173 0.000 0.991 455 T CA -0.564 61.455 62.100 -0.136 0.000 0.979 455 T CB 1.609 70.365 68.868 -0.187 0.000 0.943 455 T HN 0.298 nan 8.240 nan 0.000 0.444 456 V N 4.090 123.922 119.914 -0.136 0.000 2.435 456 V HA 0.454 4.579 4.120 0.009 0.000 0.290 456 V C -0.309 175.718 176.094 -0.112 0.000 1.030 456 V CA -0.958 61.312 62.300 -0.051 0.000 0.881 456 V CB 0.897 32.726 31.823 0.009 0.000 0.983 456 V HN 0.793 nan 8.190 nan 0.000 0.445 457 F N 3.261 123.260 119.950 0.081 0.000 2.471 457 F HA 0.260 4.790 4.527 0.006 0.000 0.353 457 F C 1.405 177.243 175.800 0.064 0.000 1.113 457 F CA 0.063 58.103 58.000 0.067 0.000 1.262 457 F CB 0.855 39.889 39.000 0.055 0.000 1.146 457 F HN 0.460 nan 8.300 nan 0.000 0.578 458 K N 0.171 120.724 120.400 0.255 0.000 2.353 458 K HA 0.118 4.444 4.320 0.009 0.000 0.195 458 K C 0.251 176.939 176.600 0.146 0.000 1.031 458 K CA 0.286 56.670 56.287 0.161 0.000 1.079 458 K CB 0.669 33.248 32.500 0.131 0.000 0.857 458 K HN 0.594 nan 8.250 nan 0.000 0.535 459 T N -1.124 113.532 114.554 0.171 0.000 2.889 459 T HA 0.271 4.626 4.350 0.009 0.000 0.315 459 T C -0.314 174.425 174.700 0.065 0.000 1.291 459 T CA -0.223 61.940 62.100 0.105 0.000 1.028 459 T CB 1.877 70.797 68.868 0.087 0.000 1.235 459 T HN 0.071 nan 8.240 nan 0.000 0.491 460 E N 1.814 122.030 120.200 0.027 0.000 2.489 460 E HA 0.118 4.473 4.350 0.009 0.000 0.193 460 E C 0.688 177.269 176.600 -0.033 0.000 1.057 460 E CA 0.256 56.645 56.400 -0.018 0.000 0.866 460 E CB -0.186 29.511 29.700 -0.005 0.000 0.916 460 E HN 0.579 nan 8.360 nan 0.000 0.500 461 N N 0.676 119.371 118.700 -0.009 0.000 2.546 461 N HA 0.120 4.865 4.740 0.009 0.000 0.286 461 N C -0.701 174.807 175.510 -0.003 0.000 1.259 461 N CA 0.078 53.125 53.050 -0.005 0.000 0.939 461 N CB 1.070 39.563 38.487 0.010 0.000 1.243 461 N HN 0.204 nan 8.380 nan 0.000 0.511 462 S N 0.608 116.288 115.700 -0.033 0.000 2.437 462 S HA 0.290 4.765 4.470 0.009 0.000 0.305 462 S C 1.246 175.834 174.600 -0.019 0.000 1.109 462 S CA -0.610 57.584 58.200 -0.009 0.000 1.099 462 S CB 0.873 64.080 63.200 0.012 0.000 1.004 462 S HN 0.138 nan 8.310 nan 0.000 0.475 463 I N 5.885 126.479 120.570 0.040 0.000 2.264 463 I HA -0.093 4.082 4.170 0.009 0.000 0.248 463 I C 1.742 177.925 176.117 0.111 0.000 1.111 463 I CA 1.531 62.881 61.300 0.082 0.000 1.382 463 I CB -0.295 37.790 38.000 0.142 0.000 1.060 463 I HN 0.813 nan 8.210 nan 0.000 0.418 464 L N -0.308 121.003 121.223 0.147 0.000 2.093 464 L HA -0.179 4.166 4.340 0.009 0.000 0.208 464 L C 2.708 179.717 176.870 0.233 0.000 1.085 464 L CA 1.257 56.269 54.840 0.287 0.000 0.755 464 L CB -0.618 41.722 42.059 0.468 0.000 0.904 464 L HN 0.239 nan 8.230 nan 0.000 0.435 465 R N 0.681 121.039 120.500 -0.237 0.000 2.096 465 R HA -0.223 4.122 4.340 0.009 0.000 0.240 465 R C 2.301 178.484 176.300 -0.195 0.000 1.139 465 R CA 1.734 57.410 56.100 -0.706 0.000 0.952 465 R CB -0.021 29.657 30.300 -1.037 0.000 0.854 465 R HN 0.284 nan 8.270 nan 0.000 0.436 466 K N 0.239 120.582 120.400 -0.095 0.000 2.009 466 K HA -0.167 4.159 4.320 0.009 0.000 0.210 466 K C 2.160 178.789 176.600 0.047 0.000 1.049 466 K CA 1.816 58.092 56.287 -0.018 0.000 0.929 466 K CB -0.274 32.233 32.500 0.011 0.000 0.714 466 K HN 0.201 nan 8.250 nan 0.000 0.440 467 L N -0.371 120.909 121.223 0.094 0.000 2.131 467 L HA -0.182 4.164 4.340 0.009 0.000 0.210 467 L C 1.833 178.725 176.870 0.037 0.000 1.092 467 L CA 1.147 56.047 54.840 0.100 0.000 0.759 467 L CB -0.307 41.787 42.059 0.058 0.000 0.903 467 L HN 0.219 nan 8.230 nan 0.000 0.435 468 Y N -0.017 120.333 120.300 0.083 0.000 2.529 468 Y HA 0.109 4.665 4.550 0.011 0.000 0.290 468 Y C 1.665 177.578 175.900 0.023 0.000 1.177 468 Y CA 0.550 58.700 58.100 0.083 0.000 1.305 468 Y CB 0.071 38.623 38.460 0.152 0.000 1.047 468 Y HN 0.277 nan 8.280 nan 0.000 0.522 469 G N 0.164 109.027 108.800 0.105 0.000 2.142 469 G HA2 -0.261 3.705 3.960 0.009 0.000 0.225 469 G HA3 -0.261 3.705 3.960 0.009 0.000 0.225 469 G C -0.104 174.795 174.900 -0.002 0.000 1.015 469 G CA -0.003 45.119 45.100 0.036 0.000 0.716 469 G HN 0.430 nan 8.290 nan 0.000 0.508 470 D N -1.902 118.481 120.400 -0.028 0.000 2.800 470 D HA -0.182 4.464 4.640 0.009 0.000 0.232 470 D C 0.992 177.250 176.300 -0.069 0.000 1.137 470 D CA 1.413 55.368 54.000 -0.076 0.000 0.718 470 D CB -1.737 39.028 40.800 -0.059 0.000 1.084 470 D HN 1.652 nan 8.370 nan 0.000 0.432 471 V N -2.326 117.551 119.914 -0.062 0.000 2.743 471 V HA 0.483 4.608 4.120 0.009 0.000 0.301 471 V C -1.068 175.022 176.094 -0.007 0.000 1.057 471 V CA -1.145 61.103 62.300 -0.087 0.000 1.006 471 V CB 1.397 33.111 31.823 -0.180 0.000 1.024 471 V HN -0.225 nan 8.190 nan 0.000 0.473 472 P HA 0.137 nan 4.420 nan 0.000 0.236 472 P C -0.185 177.354 177.300 0.398 0.000 1.177 472 P CA 0.826 64.059 63.100 0.222 0.000 0.773 472 P CB -0.186 31.652 31.700 0.229 0.000 0.878 473 F N -0.451 119.609 119.950 0.184 0.000 2.713 473 F HA 0.658 5.186 4.527 0.003 0.000 0.311 473 F C -1.354 174.423 175.800 -0.039 0.000 1.141 473 F CA -1.917 56.096 58.000 0.023 0.000 0.939 473 F CB 0.758 39.739 39.000 -0.032 0.000 1.325 473 F HN -0.227 nan 8.300 nan 0.000 0.453 474 I N -1.281 119.288 120.570 -0.001 0.000 3.074 474 I HA 0.704 4.879 4.170 0.009 0.000 0.310 474 I C -1.612 174.486 176.117 -0.031 0.000 1.153 474 I CA -0.963 60.240 61.300 -0.162 0.000 0.993 474 I CB 2.676 40.333 38.000 -0.570 0.000 1.237 474 I HN 0.729 nan 8.210 nan 0.000 0.443 475 E N 2.943 123.120 120.200 -0.038 0.000 2.191 475 E HA 0.514 4.870 4.350 0.009 0.000 0.263 475 E C -1.222 175.337 176.600 -0.068 0.000 0.881 475 E CA -0.681 55.711 56.400 -0.013 0.000 0.757 475 E CB 2.320 32.064 29.700 0.073 0.000 1.147 475 E HN 0.493 nan 8.360 nan 0.000 0.414 476 E N 1.522 121.670 120.200 -0.087 0.000 2.456 476 E HA 0.358 4.713 4.350 0.009 0.000 0.276 476 E C -0.849 175.857 176.600 0.177 0.000 0.981 476 E CA -0.913 55.454 56.400 -0.055 0.000 0.814 476 E CB 2.396 31.806 29.700 -0.484 0.000 1.382 476 E HN 0.250 nan 8.360 nan 0.000 0.459 477 R N 0.911 121.571 120.500 0.267 0.000 2.297 477 R HA 0.287 4.632 4.340 0.009 0.000 0.308 477 R C -0.487 176.061 176.300 0.413 0.000 1.029 477 R CA -0.144 56.181 56.100 0.375 0.000 0.929 477 R CB 0.539 31.085 30.300 0.411 0.000 1.046 477 R HN 0.417 nan 8.270 nan 0.000 0.461 478 H N 3.156 122.431 119.070 0.341 0.000 2.524 478 H HA 0.340 4.902 4.556 0.009 0.000 0.353 478 H C -0.434 175.105 175.328 0.353 0.000 1.136 478 H CA -0.833 55.464 56.048 0.416 0.000 1.193 478 H CB 2.207 32.142 29.762 0.288 0.000 1.558 478 H HN 0.352 nan 8.280 nan 0.000 0.515 479 R N 2.584 123.424 120.500 0.567 0.000 2.984 479 R HA 0.146 4.491 4.340 0.009 0.000 0.252 479 R C -1.883 174.664 176.300 0.411 0.000 1.842 479 R CA -0.539 55.782 56.100 0.368 0.000 1.389 479 R CB 0.246 30.736 30.300 0.316 0.000 1.454 479 R HN 0.969 nan 8.270 nan 0.000 0.578 480 H N -0.356 118.844 119.070 0.216 0.000 3.068 480 H HA 0.350 4.911 4.556 0.009 0.000 0.342 480 H C -0.448 174.957 175.328 0.129 0.000 1.284 480 H CA -1.124 55.036 56.048 0.187 0.000 1.181 480 H CB 0.961 30.828 29.762 0.175 0.000 1.898 480 H HN 0.394 nan 8.280 nan 0.000 0.540 481 R N 0.555 121.147 120.500 0.154 0.000 2.487 481 R HA 0.340 4.686 4.340 0.009 0.000 0.272 481 R C -0.987 175.242 176.300 -0.119 0.000 0.928 481 R CA -0.263 55.810 56.100 -0.045 0.000 1.077 481 R CB 0.505 30.724 30.300 -0.135 0.000 1.265 481 R HN 0.184 nan 8.270 nan 0.000 0.537 482 F N 2.175 122.199 119.950 0.124 0.000 2.404 482 F HA 0.438 4.971 4.527 0.010 0.000 0.339 482 F C 0.374 176.240 175.800 0.110 0.000 1.105 482 F CA -0.452 57.595 58.000 0.078 0.000 1.087 482 F CB 1.272 40.288 39.000 0.027 0.000 1.143 482 F HN -0.101 nan 8.300 nan 0.000 0.491 483 E N 1.251 121.556 120.200 0.176 0.000 2.408 483 E HA 0.330 4.685 4.350 0.009 0.000 0.275 483 E C -1.163 175.478 176.600 0.068 0.000 0.935 483 E CA -0.945 55.516 56.400 0.102 0.000 0.775 483 E CB 2.421 32.151 29.700 0.050 0.000 1.277 483 E HN 0.170 nan 8.360 nan 0.000 0.455 484 V N 2.493 122.412 119.914 0.008 0.000 2.617 484 V HA -0.074 4.051 4.120 0.009 0.000 0.304 484 V C 0.799 176.870 176.094 -0.039 0.000 1.040 484 V CA -0.078 62.205 62.300 -0.028 0.000 1.149 484 V CB -0.080 31.638 31.823 -0.174 0.000 0.914 484 V HN 0.509 nan 8.190 nan 0.000 0.487 485 N N 7.513 126.224 118.700 0.018 0.000 2.438 485 N HA 0.090 4.836 4.740 0.009 0.000 0.267 485 N C -1.531 173.972 175.510 -0.012 0.000 1.222 485 N CA -1.659 51.403 53.050 0.019 0.000 0.930 485 N CB 1.448 39.973 38.487 0.063 0.000 1.083 485 N HN 0.307 nan 8.380 nan 0.000 0.476 486 P HA -0.058 nan 4.420 nan 0.000 0.223 486 P C 0.456 177.755 177.300 -0.003 0.000 1.144 486 P CA 0.906 63.976 63.100 -0.050 0.000 0.783 486 P CB 0.325 31.997 31.700 -0.046 0.000 0.771 487 N N -1.087 117.626 118.700 0.022 0.000 2.512 487 N HA -0.029 4.716 4.740 0.009 0.000 0.183 487 N C 0.894 176.446 175.510 0.071 0.000 1.073 487 N CA 0.751 53.824 53.050 0.039 0.000 0.911 487 N CB -0.211 38.298 38.487 0.036 0.000 0.964 487 N HN 0.147 nan 8.380 nan 0.000 0.447 488 L N 0.048 121.335 121.223 0.105 0.000 2.766 488 L HA 0.329 4.674 4.340 0.009 0.000 0.242 488 L C 1.661 178.730 176.870 0.332 0.000 1.136 488 L CA 0.023 54.975 54.840 0.186 0.000 0.933 488 L CB -0.193 41.994 42.059 0.214 0.000 1.241 488 L HN 0.003 nan 8.230 nan 0.000 0.522 489 I N -0.338 120.373 120.570 0.234 0.000 2.353 489 I HA -0.268 3.908 4.170 0.009 0.000 0.248 489 I C 2.416 178.780 176.117 0.411 0.000 1.119 489 I CA 0.696 62.172 61.300 0.292 0.000 1.417 489 I CB 0.053 38.028 38.000 -0.043 0.000 1.078 489 I HN 0.168 nan 8.210 nan 0.000 0.421 490 K N 1.151 121.691 120.400 0.234 0.000 2.089 490 K HA -0.258 4.068 4.320 0.009 0.000 0.210 490 K C 2.053 178.762 176.600 0.182 0.000 1.048 490 K CA 1.658 58.053 56.287 0.180 0.000 0.926 490 K CB -0.228 32.336 32.500 0.106 0.000 0.714 490 K HN 0.281 nan 8.250 nan 0.000 0.448 491 Q N -0.868 119.024 119.800 0.154 0.000 2.248 491 Q HA -0.184 4.162 4.340 0.009 0.000 0.208 491 Q C 1.735 177.696 176.000 -0.065 0.000 0.984 491 Q CA 1.491 57.286 55.803 -0.014 0.000 0.875 491 Q CB -0.195 28.438 28.738 -0.175 0.000 0.910 491 Q HN 0.429 nan 8.270 nan 0.000 0.433 492 F N 0.513 120.571 119.950 0.181 0.000 2.776 492 F HA 0.074 4.607 4.527 0.010 0.000 0.300 492 F C 1.968 177.840 175.800 0.120 0.000 1.116 492 F CA 0.148 58.258 58.000 0.183 0.000 1.375 492 F CB 0.178 39.314 39.000 0.226 0.000 1.109 492 F HN 0.041 nan 8.300 nan 0.000 0.585 493 E N 0.436 120.789 120.200 0.255 0.000 2.204 493 E HA -0.226 4.129 4.350 0.009 0.000 0.194 493 E C 1.784 178.454 176.600 0.116 0.000 0.989 493 E CA 1.214 57.719 56.400 0.175 0.000 0.824 493 E CB -0.132 29.654 29.700 0.142 0.000 0.756 493 E HN 0.601 nan 8.360 nan 0.000 0.477 494 Q N 0.079 119.938 119.800 0.098 0.000 2.319 494 Q HA 0.159 4.505 4.340 0.009 0.000 0.202 494 Q C 0.484 176.530 176.000 0.077 0.000 0.896 494 Q CA -0.041 55.803 55.803 0.068 0.000 0.942 494 Q CB 0.436 29.201 28.738 0.045 0.000 1.083 494 Q HN -0.004 nan 8.270 nan 0.000 0.510 495 N N 0.232 119.004 118.700 0.119 0.000 2.592 495 N HA 0.114 4.860 4.740 0.009 0.000 0.292 495 N C -0.434 175.159 175.510 0.139 0.000 1.260 495 N CA -0.476 52.679 53.050 0.174 0.000 0.910 495 N CB 1.362 40.029 38.487 0.301 0.000 1.257 495 N HN 0.012 nan 8.380 nan 0.000 0.569 496 D N 0.305 120.816 120.400 0.184 0.000 2.289 496 D HA 0.043 4.689 4.640 0.009 0.000 0.207 496 D C 0.157 176.307 176.300 -0.250 0.000 0.966 496 D CA 0.472 54.473 54.000 0.002 0.000 0.868 496 D CB 0.123 40.961 40.800 0.064 0.000 0.943 496 D HN 0.194 nan 8.370 nan 0.000 0.514 497 L N 1.441 122.319 121.223 -0.574 0.000 2.283 497 L HA 0.208 4.553 4.340 0.009 0.000 0.287 497 L C 0.047 176.590 176.870 -0.546 0.000 1.073 497 L CA -0.244 54.134 54.840 -0.770 0.000 0.822 497 L CB 0.518 41.758 42.059 -1.365 0.000 1.186 497 L HN -0.161 nan 8.230 nan 0.000 0.436 498 S N 3.900 119.329 115.700 -0.452 0.000 2.537 498 S HA 0.618 5.094 4.470 0.009 0.000 0.301 498 S C -0.478 173.843 174.600 -0.465 0.000 1.092 498 S CA -0.674 57.297 58.200 -0.382 0.000 1.048 498 S CB 0.823 63.942 63.200 -0.135 0.000 1.053 498 S HN 0.329 nan 8.310 nan 0.000 0.501 499 F N 2.335 122.236 119.950 -0.081 0.000 2.375 499 F HA 0.331 4.863 4.527 0.008 0.000 0.362 499 F C 1.326 177.121 175.800 -0.009 0.000 1.129 499 F CA -0.796 57.159 58.000 -0.075 0.000 1.154 499 F CB 1.251 40.191 39.000 -0.099 0.000 1.205 499 F HN 0.609 nan 8.300 nan 0.000 0.513 500 V N 0.574 120.578 119.914 0.150 0.000 3.660 500 V HA 0.566 4.692 4.120 0.009 0.000 0.276 500 V C 0.632 176.850 176.094 0.207 0.000 1.317 500 V CA 0.391 62.798 62.300 0.179 0.000 1.097 500 V CB 0.047 31.981 31.823 0.184 0.000 0.863 500 V HN 0.660 nan 8.190 nan 0.000 0.438 501 G N 0.965 109.835 108.800 0.116 0.000 2.719 501 G HA2 0.679 4.644 3.960 0.009 0.000 0.298 501 G HA3 0.679 4.644 3.960 0.009 0.000 0.298 501 G C -1.390 173.515 174.900 0.008 0.000 1.411 501 G CA -0.488 44.600 45.100 -0.019 0.000 0.991 501 G HN 0.609 nan 8.290 nan 0.000 0.509 502 Q N 0.418 120.201 119.800 -0.028 0.000 2.511 502 Q HA 0.505 4.851 4.340 0.009 0.000 0.289 502 Q C -1.183 174.803 176.000 -0.022 0.000 1.021 502 Q CA -1.107 54.690 55.803 -0.010 0.000 0.785 502 Q CB 2.089 30.819 28.738 -0.013 0.000 1.472 502 Q HN 0.556 nan 8.270 nan 0.000 0.411 503 D N 0.445 120.837 120.400 -0.012 0.000 2.369 503 D HA -0.026 4.620 4.640 0.009 0.000 0.241 503 D C 0.959 177.226 176.300 -0.054 0.000 1.271 503 D CA -0.392 53.586 54.000 -0.037 0.000 0.942 503 D CB 0.777 41.554 40.800 -0.039 0.000 1.129 503 D HN 0.335 nan 8.370 nan 0.000 0.476 504 V N 0.629 120.497 119.914 -0.077 0.000 2.407 504 V HA -0.219 3.906 4.120 0.009 0.000 0.248 504 V C 1.702 177.760 176.094 -0.060 0.000 1.055 504 V CA 2.045 64.296 62.300 -0.081 0.000 1.049 504 V CB -0.656 31.102 31.823 -0.109 0.000 0.662 504 V HN 0.521 nan 8.190 nan 0.000 0.455 505 D N 0.102 120.470 120.400 -0.054 0.000 2.269 505 D HA 0.084 4.730 4.640 0.009 0.000 0.208 505 D C 1.875 178.154 176.300 -0.035 0.000 0.963 505 D CA 1.290 55.265 54.000 -0.042 0.000 0.864 505 D CB -0.012 40.764 40.800 -0.040 0.000 0.936 505 D HN 0.533 nan 8.370 nan 0.000 0.505 506 G N 0.786 109.565 108.800 -0.035 0.000 2.141 506 G HA2 -0.241 3.725 3.960 0.009 0.000 0.242 506 G HA3 -0.241 3.725 3.960 0.009 0.000 0.242 506 G C 0.635 175.510 174.900 -0.043 0.000 0.982 506 G CA 0.431 45.511 45.100 -0.033 0.000 0.662 506 G HN 0.225 nan 8.290 nan 0.000 0.527 507 D N -0.221 120.153 120.400 -0.043 0.000 2.277 507 D HA 0.093 4.739 4.640 0.009 0.000 0.209 507 D C 1.417 177.680 176.300 -0.063 0.000 0.970 507 D CA 0.505 54.475 54.000 -0.049 0.000 0.874 507 D CB 0.244 41.023 40.800 -0.035 0.000 0.982 507 D HN 0.535 nan 8.370 nan 0.000 0.504 508 R N 0.732 121.204 120.500 -0.046 0.000 2.295 508 R HA 0.361 4.707 4.340 0.009 0.000 0.324 508 R C -0.112 176.158 176.300 -0.050 0.000 0.968 508 R CA -0.560 55.520 56.100 -0.033 0.000 0.837 508 R CB 1.484 31.804 30.300 0.033 0.000 1.133 508 R HN -0.149 nan 8.270 nan 0.000 0.450 509 M N 3.117 122.644 119.600 -0.122 0.000 2.184 509 M HA 0.092 4.577 4.480 0.009 0.000 0.351 509 M C 0.604 176.902 176.300 -0.003 0.000 1.395 509 M CA 0.582 55.814 55.300 -0.114 0.000 1.117 509 M CB 0.620 32.987 32.600 -0.389 0.000 1.708 509 M HN 0.675 nan 8.290 nan 0.000 0.468 510 E N 2.519 122.747 120.200 0.048 0.000 2.434 510 E HA 0.323 4.678 4.350 0.009 0.000 0.207 510 E C -0.094 176.512 176.600 0.011 0.000 0.929 510 E CA 0.404 56.844 56.400 0.067 0.000 1.001 510 E CB 1.059 30.878 29.700 0.199 0.000 1.016 510 E HN 0.560 nan 8.360 nan 0.000 0.502 511 I N 2.475 123.072 120.570 0.044 0.000 2.533 511 I HA 0.375 4.551 4.170 0.009 0.000 0.290 511 I C -0.545 175.593 176.117 0.035 0.000 1.056 511 I CA -1.117 60.189 61.300 0.009 0.000 1.057 511 I CB 2.174 40.216 38.000 0.070 0.000 1.240 511 I HN -0.045 nan 8.210 nan 0.000 0.423 512 I N 1.704 122.245 120.570 -0.047 0.000 2.646 512 I HA 0.711 4.887 4.170 0.009 0.000 0.299 512 I C -1.043 175.004 176.117 -0.117 0.000 1.036 512 I CA -0.472 60.756 61.300 -0.119 0.000 1.074 512 I CB 2.293 40.181 38.000 -0.186 0.000 1.258 512 I HN 0.540 nan 8.210 nan 0.000 0.430 513 E N 4.172 124.287 120.200 -0.142 0.000 2.292 513 E HA 0.423 4.779 4.350 0.009 0.000 0.272 513 E C -1.672 174.841 176.600 -0.144 0.000 0.881 513 E CA -0.911 55.427 56.400 -0.104 0.000 0.754 513 E CB 3.318 32.978 29.700 -0.067 0.000 1.201 513 E HN 0.527 nan 8.360 nan 0.000 0.425 514 L N 2.712 123.879 121.223 -0.093 0.000 2.260 514 L HA 0.473 4.818 4.340 0.009 0.000 0.289 514 L C -0.179 176.640 176.870 -0.084 0.000 1.057 514 L CA -0.019 54.699 54.840 -0.204 0.000 0.811 514 L CB 0.672 42.486 42.059 -0.408 0.000 1.184 514 L HN 0.702 nan 8.230 nan 0.000 0.429 515 A N 4.110 126.883 122.820 -0.079 0.000 2.386 515 A HA 0.257 4.582 4.320 0.009 0.000 0.246 515 A C 0.752 178.350 177.584 0.023 0.000 1.089 515 A CA 0.122 52.152 52.037 -0.011 0.000 0.790 515 A CB -0.079 18.912 19.000 -0.015 0.000 1.042 515 A HN 0.937 nan 8.150 nan 0.000 0.497 516 N N 0.113 118.838 118.700 0.043 0.000 2.725 516 N HA -0.169 4.576 4.740 0.009 0.000 0.249 516 N C -0.327 175.234 175.510 0.084 0.000 1.103 516 N CA 1.594 54.670 53.050 0.044 0.000 0.707 516 N CB -1.428 37.074 38.487 0.024 0.000 1.043 516 N HN 0.897 nan 8.380 nan 0.000 0.553 517 H N -0.510 118.561 119.070 0.001 0.000 2.974 517 H HA 0.233 4.794 4.556 0.009 0.000 0.366 517 H C -1.776 173.597 175.328 0.075 0.000 1.155 517 H CA -0.953 55.112 56.048 0.029 0.000 1.186 517 H CB 2.058 31.830 29.762 0.018 0.000 1.799 517 H HN -0.239 nan 8.280 nan 0.000 0.541 518 P HA -0.112 nan 4.420 nan 0.000 0.216 518 P C -0.411 177.122 177.300 0.387 0.000 1.150 518 P CA 1.194 64.388 63.100 0.156 0.000 0.837 518 P CB 0.624 32.343 31.700 0.033 0.000 0.786 519 Y N -1.251 119.323 120.300 0.457 0.000 2.265 519 Y HA 0.440 4.996 4.550 0.009 0.000 0.324 519 Y C -1.956 174.121 175.900 0.295 0.000 1.197 519 Y CA -1.152 57.119 58.100 0.285 0.000 1.318 519 Y CB 0.269 38.805 38.460 0.127 0.000 1.223 519 Y HN -0.226 nan 8.280 nan 0.000 0.419 520 F N 6.820 126.600 119.950 -0.284 0.000 2.553 520 F HA 0.798 5.331 4.527 0.009 0.000 0.335 520 F C -1.865 173.724 175.800 -0.352 0.000 1.148 520 F CA -0.726 57.048 58.000 -0.377 0.000 0.963 520 F CB 0.839 39.373 39.000 -0.777 0.000 1.217 520 F HN 0.151 nan 8.300 nan 0.000 0.441 521 V N 4.402 123.992 119.914 -0.539 0.000 2.841 521 V HA 0.866 4.991 4.120 0.009 0.000 0.310 521 V C -0.269 175.544 176.094 -0.468 0.000 1.090 521 V CA -0.698 61.309 62.300 -0.488 0.000 0.930 521 V CB 1.955 33.355 31.823 -0.705 0.000 1.014 521 V HN 0.897 nan 8.190 nan 0.000 0.425 522 G N 1.882 110.496 108.800 -0.309 0.000 2.591 522 G HA2 0.780 4.745 3.960 0.009 0.000 0.306 522 G HA3 0.780 4.745 3.960 0.009 0.000 0.306 522 G C -1.235 173.468 174.900 -0.328 0.000 1.334 522 G CA -0.559 44.361 45.100 -0.300 0.000 0.981 522 G HN 1.200 nan 8.290 nan 0.000 0.491 523 V N -0.432 119.200 119.914 -0.469 0.000 2.841 523 V HA 0.542 4.667 4.120 0.009 0.000 0.310 523 V C 0.334 176.013 176.094 -0.693 0.000 1.090 523 V CA -0.879 60.995 62.300 -0.711 0.000 0.930 523 V CB 2.081 33.130 31.823 -1.290 0.000 1.014 523 V HN 0.610 nan 8.190 nan 0.000 0.425 524 Q N 1.704 121.133 119.800 -0.617 0.000 2.269 524 Q HA 0.147 4.493 4.340 0.009 0.000 0.201 524 Q C 0.576 176.205 176.000 -0.619 0.000 0.946 524 Q CA 1.073 56.538 55.803 -0.563 0.000 0.877 524 Q CB 0.116 28.562 28.738 -0.486 0.000 0.963 524 Q HN 0.882 nan 8.270 nan 0.000 0.472 525 F N -1.198 118.475 119.950 -0.461 0.000 2.362 525 F HA 0.403 4.936 4.527 0.011 0.000 0.311 525 F C -0.018 175.561 175.800 -0.369 0.000 1.161 525 F CA -1.047 56.643 58.000 -0.517 0.000 1.085 525 F CB 0.257 38.874 39.000 -0.639 0.000 1.311 525 F HN -0.139 nan 8.300 nan 0.000 0.524 526 H N 0.852 120.022 119.070 0.168 0.000 2.700 526 H HA 0.294 4.855 4.556 0.009 0.000 0.269 526 H C -2.050 173.354 175.328 0.126 0.000 1.222 526 H CA -1.673 54.387 56.048 0.020 0.000 1.254 526 H CB 0.758 30.446 29.762 -0.122 0.000 1.413 526 H HN 0.354 nan 8.280 nan 0.000 0.507 527 P HA -0.121 nan 4.420 nan 0.000 0.221 527 P C 0.936 178.366 177.300 0.218 0.000 1.150 527 P CA 0.729 64.073 63.100 0.407 0.000 0.800 527 P CB 0.543 32.532 31.700 0.483 0.000 0.787 528 E N -0.385 119.830 120.200 0.025 0.000 2.169 528 E HA -0.211 4.145 4.350 0.009 0.000 0.202 528 E C 1.325 177.880 176.600 -0.074 0.000 1.016 528 E CA 1.365 57.612 56.400 -0.255 0.000 0.817 528 E CB -1.313 28.100 29.700 -0.478 0.000 0.736 528 E HN 0.315 nan 8.360 nan 0.000 0.462 529 F N -0.137 119.898 119.950 0.141 0.000 2.802 529 F HA 0.088 4.620 4.527 0.008 0.000 0.300 529 F C 1.631 177.495 175.800 0.107 0.000 1.168 529 F CA 0.706 58.771 58.000 0.109 0.000 1.433 529 F CB -0.267 38.801 39.000 0.113 0.000 1.115 529 F HN -0.021 nan 8.300 nan 0.000 0.582 530 S N -3.039 112.819 115.700 0.264 0.000 2.629 530 S HA 0.180 4.656 4.470 0.009 0.000 0.236 530 S C 0.625 175.314 174.600 0.148 0.000 1.010 530 S CA -0.419 57.899 58.200 0.196 0.000 0.981 530 S CB -0.184 63.134 63.200 0.197 0.000 0.919 530 S HN 0.032 nan 8.310 nan 0.000 0.514 531 S N 2.572 118.357 115.700 0.142 0.000 2.565 531 S HA 0.544 5.020 4.470 0.009 0.000 0.276 531 S C 0.028 174.690 174.600 0.103 0.000 1.326 531 S CA -0.657 57.625 58.200 0.137 0.000 1.045 531 S CB 0.288 63.577 63.200 0.149 0.000 0.918 531 S HN 0.736 nan 8.310 nan 0.000 0.505 532 R N 2.899 123.342 120.500 -0.095 0.000 2.799 532 R HA 0.486 4.832 4.340 0.009 0.000 0.270 532 R C -2.773 173.116 176.300 -0.684 0.000 1.010 532 R CA -2.051 53.804 56.100 -0.408 0.000 0.916 532 R CB 0.158 30.361 30.300 -0.161 0.000 1.228 532 R HN 0.219 nan 8.270 nan 0.000 0.469 533 P HA -0.149 nan 4.420 nan 0.000 0.216 533 P C 0.961 178.130 177.300 -0.218 0.000 1.154 533 P CA 1.591 64.406 63.100 -0.476 0.000 0.865 533 P CB 0.132 31.687 31.700 -0.241 0.000 0.789 534 M N -2.246 117.260 119.600 -0.157 0.000 2.502 534 M HA 0.092 4.578 4.480 0.009 0.000 0.243 534 M C 0.615 176.882 176.300 -0.056 0.000 1.130 534 M CA 0.713 55.966 55.300 -0.078 0.000 1.055 534 M CB -0.372 32.197 32.600 -0.052 0.000 1.457 534 M HN -0.146 nan 8.290 nan 0.000 0.488 535 K N 1.369 121.723 120.400 -0.077 0.000 2.752 535 K HA 0.320 4.645 4.320 0.009 0.000 0.199 535 K C -2.670 173.907 176.600 -0.038 0.000 1.069 535 K CA -1.478 54.788 56.287 -0.035 0.000 1.033 535 K CB 1.786 34.279 32.500 -0.010 0.000 1.229 535 K HN -0.118 nan 8.250 nan 0.000 0.572 536 P HA -0.019 nan 4.420 nan 0.000 0.271 536 P C -0.405 176.900 177.300 0.008 0.000 1.216 536 P CA -0.300 62.805 63.100 0.007 0.000 0.776 536 P CB 1.177 32.875 31.700 -0.003 0.000 0.881 537 S N 4.075 119.808 115.700 0.055 0.000 2.670 537 S HA 0.017 4.492 4.470 0.009 0.000 0.308 537 S C -1.280 173.327 174.600 0.010 0.000 1.232 537 S CA -0.751 57.498 58.200 0.082 0.000 1.126 537 S CB -0.617 62.699 63.200 0.192 0.000 0.897 537 S HN 0.254 nan 8.310 nan 0.000 0.508 538 P HA -0.113 nan 4.420 nan 0.000 0.216 538 P C -1.592 175.624 177.300 -0.141 0.000 1.154 538 P CA 1.318 64.235 63.100 -0.305 0.000 0.865 538 P CB -0.752 30.461 31.700 -0.811 0.000 0.789 539 P HA -0.157 nan 4.420 nan 0.000 0.217 539 P C 1.221 178.466 177.300 -0.092 0.000 1.150 539 P CA 1.383 64.490 63.100 0.013 0.000 0.832 539 P CB -0.524 31.168 31.700 -0.013 0.000 0.787 540 Y N -1.058 119.196 120.300 -0.078 0.000 2.220 540 Y HA -0.099 4.457 4.550 0.009 0.000 0.291 540 Y C 2.300 178.084 175.900 -0.194 0.000 1.129 540 Y CA 0.644 58.666 58.100 -0.130 0.000 1.161 540 Y CB -1.231 37.154 38.460 -0.125 0.000 0.997 540 Y HN -0.155 nan 8.280 nan 0.000 0.522 541 L N 0.188 121.381 121.223 -0.051 0.000 2.012 541 L HA -0.139 4.206 4.340 0.009 0.000 0.210 541 L C 2.416 179.077 176.870 -0.349 0.000 1.073 541 L CA 2.310 57.023 54.840 -0.212 0.000 0.748 541 L CB -1.253 40.657 42.059 -0.250 0.000 0.891 541 L HN 0.224 nan 8.230 nan 0.000 0.431 542 G N -0.720 107.870 108.800 -0.351 0.000 2.450 542 G HA2 -0.291 3.675 3.960 0.009 0.000 0.220 542 G HA3 -0.291 3.675 3.960 0.009 0.000 0.220 542 G C 1.587 175.805 174.900 -1.137 0.000 1.130 542 G CA 0.987 45.716 45.100 -0.618 0.000 0.760 542 G HN 0.431 nan 8.290 nan 0.000 0.557 543 L N -0.203 120.541 121.223 -0.799 0.000 2.027 543 L HA 0.137 4.482 4.340 0.009 0.000 0.206 543 L C 2.546 179.183 176.870 -0.388 0.000 1.074 543 L CA 1.410 55.908 54.840 -0.571 0.000 0.745 543 L CB -0.432 41.489 42.059 -0.231 0.000 0.898 543 L HN 0.130 nan 8.230 nan 0.000 0.433 544 L N -1.052 119.980 121.223 -0.319 0.000 2.109 544 L HA -0.139 4.207 4.340 0.009 0.000 0.207 544 L C 2.358 179.033 176.870 -0.324 0.000 1.086 544 L CA 1.400 56.074 54.840 -0.277 0.000 0.760 544 L CB -0.698 41.221 42.059 -0.234 0.000 0.910 544 L HN 0.221 nan 8.230 nan 0.000 0.437 545 L N -1.027 119.978 121.223 -0.363 0.000 1.989 545 L HA -0.264 4.081 4.340 0.009 0.000 0.211 545 L C 2.683 179.393 176.870 -0.265 0.000 1.071 545 L CA 1.505 56.150 54.840 -0.325 0.000 0.749 545 L CB -0.822 41.019 42.059 -0.364 0.000 0.890 545 L HN 0.299 nan 8.230 nan 0.000 0.431 546 A N -0.279 122.345 122.820 -0.327 0.000 1.898 546 A HA -0.121 4.205 4.320 0.009 0.000 0.216 546 A C 2.469 179.978 177.584 -0.125 0.000 1.181 546 A CA 1.545 53.458 52.037 -0.205 0.000 0.620 546 A CB -0.701 18.159 19.000 -0.234 0.000 0.819 546 A HN 0.420 nan 8.150 nan 0.000 0.442 547 A N -0.395 122.334 122.820 -0.151 0.000 2.070 547 A HA -0.057 4.269 4.320 0.009 0.000 0.220 547 A C 2.217 179.739 177.584 -0.103 0.000 1.159 547 A CA 2.270 54.250 52.037 -0.095 0.000 0.656 547 A CB -0.941 17.997 19.000 -0.103 0.000 0.800 547 A HN 0.773 nan 8.150 nan 0.000 0.453 548 T N -5.467 108.988 114.554 -0.164 0.000 3.040 548 T HA 0.426 4.782 4.350 0.009 0.000 0.250 548 T C 1.266 175.924 174.700 -0.071 0.000 1.058 548 T CA 1.044 63.048 62.100 -0.160 0.000 0.988 548 T CB 0.312 68.929 68.868 -0.418 0.000 0.993 548 T HN 1.665 nan 8.240 nan 0.000 0.519 549 G N 1.823 110.582 108.800 -0.068 0.000 2.132 549 G HA2 -0.207 3.759 3.960 0.009 0.000 0.228 549 G HA3 -0.207 3.759 3.960 0.009 0.000 0.228 549 G C 0.389 175.275 174.900 -0.023 0.000 1.000 549 G CA 0.044 45.126 45.100 -0.031 0.000 0.693 549 G HN 0.509 nan 8.290 nan 0.000 0.515 550 N N -0.431 118.240 118.700 -0.049 0.000 2.200 550 N HA 0.174 4.919 4.740 0.009 0.000 0.224 550 N C 1.764 177.271 175.510 -0.005 0.000 1.179 550 N CA 0.086 53.123 53.050 -0.020 0.000 0.877 550 N CB 0.579 39.047 38.487 -0.031 0.000 1.072 550 N HN 0.371 nan 8.380 nan 0.000 0.519 551 L N 1.425 122.634 121.223 -0.023 0.000 2.044 551 L HA 0.079 4.424 4.340 0.009 0.000 0.205 551 L C 1.594 178.509 176.870 0.074 0.000 1.075 551 L CA 1.788 56.628 54.840 -0.000 0.000 0.747 551 L CB -0.600 41.438 42.059 -0.035 0.000 0.903 551 L HN 0.032 nan 8.230 nan 0.000 0.435 552 N N 0.317 119.047 118.700 0.050 0.000 2.120 552 N HA -0.168 4.577 4.740 0.009 0.000 0.188 552 N C 1.832 177.372 175.510 0.049 0.000 1.024 552 N CA 1.583 54.662 53.050 0.048 0.000 0.852 552 N CB -0.422 38.084 38.487 0.031 0.000 1.003 552 N HN 0.514 nan 8.380 nan 0.000 0.424 553 A N 0.669 123.520 122.820 0.052 0.000 1.908 553 A HA -0.222 4.104 4.320 0.009 0.000 0.218 553 A C 2.154 179.780 177.584 0.070 0.000 1.181 553 A CA 1.334 53.401 52.037 0.050 0.000 0.627 553 A CB -1.091 17.939 19.000 0.051 0.000 0.818 553 A HN 0.471 nan 8.150 nan 0.000 0.445 554 Y N 0.347 120.632 120.300 -0.025 0.000 2.242 554 Y HA -0.123 4.432 4.550 0.009 0.000 0.291 554 Y C 1.956 177.842 175.900 -0.024 0.000 1.137 554 Y CA 1.745 59.828 58.100 -0.029 0.000 1.181 554 Y CB -0.185 38.249 38.460 -0.044 0.000 0.989 554 Y HN 0.228 nan 8.280 nan 0.000 0.527 555 L N -0.045 121.194 121.223 0.027 0.000 2.017 555 L HA -0.269 4.076 4.340 0.009 0.000 0.208 555 L C 2.487 179.297 176.870 -0.101 0.000 1.073 555 L CA 1.686 56.493 54.840 -0.054 0.000 0.745 555 L CB -0.648 41.428 42.059 0.027 0.000 0.894 555 L HN 0.290 nan 8.230 nan 0.000 0.432 556 Q N -0.419 119.346 119.800 -0.058 0.000 2.172 556 Q HA -0.199 4.146 4.340 0.009 0.000 0.200 556 Q C 2.045 177.998 176.000 -0.078 0.000 0.964 556 Q CA 1.032 56.803 55.803 -0.053 0.000 0.855 556 Q CB -0.013 28.711 28.738 -0.024 0.000 0.918 556 Q HN 0.581 nan 8.270 nan 0.000 0.444 557 Q N -0.794 118.943 119.800 -0.106 0.000 2.488 557 Q HA 0.007 4.352 4.340 0.009 0.000 0.211 557 Q C 0.631 176.526 176.000 -0.175 0.000 0.967 557 Q CA 0.595 56.326 55.803 -0.120 0.000 0.926 557 Q CB 0.487 29.163 28.738 -0.102 0.000 0.992 557 Q HN 0.528 nan 8.270 nan 0.000 0.506 558 G N -0.048 108.616 108.800 -0.226 0.000 2.135 558 G HA2 -0.238 3.727 3.960 0.009 0.000 0.183 558 G HA3 -0.238 3.727 3.960 0.009 0.000 0.183 558 G C 0.142 174.866 174.900 -0.294 0.000 1.004 558 G CA -0.607 44.369 45.100 -0.207 0.000 0.677 558 G HN 0.245 nan 8.290 nan 0.000 0.512 559 C N -1.441 117.514 119.300 -0.574 0.000 3.514 559 C HA -0.048 4.417 4.460 0.009 0.000 0.286 559 C C 2.515 177.288 174.990 -0.362 0.000 1.302 559 C CA 2.132 60.704 59.018 -0.744 0.000 2.239 559 C CB -2.635 24.942 27.740 -0.273 0.000 1.429 559 C HN 1.702 nan 8.230 nan 0.000 0.565 560 K N 0.196 120.387 120.400 -0.348 0.000 2.063 560 K HA -0.069 4.256 4.320 0.009 0.000 0.208 560 K C 1.372 177.986 176.600 0.023 0.000 1.048 560 K CA 1.963 58.194 56.287 -0.094 0.000 0.928 560 K CB -0.312 32.161 32.500 -0.046 0.000 0.713 560 K HN 0.822 nan 8.250 nan 0.000 0.442 561 L N 1.781 123.098 121.223 0.156 0.000 2.599 561 L HA 0.058 4.404 4.340 0.009 0.000 0.230 561 L C 1.595 178.527 176.870 0.102 0.000 1.141 561 L CA 0.174 55.099 54.840 0.142 0.000 0.877 561 L CB -0.569 41.590 42.059 0.167 0.000 1.009 561 L HN 0.484 nan 8.230 nan 0.000 0.447 562 S N 0.000 115.760 115.700 0.100 0.000 2.498 562 S HA 0.000 4.476 4.470 0.009 0.000 0.327 562 S CA 0.000 58.239 58.200 0.064 0.000 1.107 562 S CB 0.000 63.235 63.200 0.058 0.000 0.593 562 S HN 0.000 nan 8.310 nan 0.000 0.517