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 3lxq_1_B DATA FIRST_RESID 239 DATA SEQUENCE SAEQFYGKXD NQKXLDLVRA SSTKIDFDPT LLPTXNSNPA TYQGKRKNLV DATA SEQUENCE ILLQESLGAQ FVGSLGGLPL TPNLDELXQE GWQFTQXYAT GTRSVRGIEA DATA SEQUENCE VTTGFPPSPS RAVVKLSKSQ TGFFTIADLL KEQGYHTQFI YGGEANFDNX DATA SEQUENCE KTFFFGNGFD QIVEEKNYTN PGFVGSWGVS DEDLYNKADE EFERLSKGDK DATA SEQUENCE PFFSLVFTSS NHSPYEYPEG KIEQYDSEHX TRNNAVKYSD YALGTFFDKA DATA SEQUENCE KKSSYWDDTI FIVIADHDAR VFGANLVPVK HFHIPALIIG KDIQPRKDDR DATA SEQUENCE IANNIDXPPT LLSLIGVDAK TPXIGRDLTK PLAREDERAX XQYDKNFGYL DATA SEQUENCE TRDNLVVLSP GEKVSTXEYD FESQTXKPLE VDESVIDRAK ANALFASKAY DATA SEQUENCE QNNWYSSK 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 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.470 174.600 -0.216 0.000 1.055 239 S CA 0.000 58.106 58.200 -0.156 0.000 1.107 239 S CB 0.000 63.108 63.200 -0.152 0.000 0.593 240 A N 1.347 124.085 122.820 -0.136 0.000 2.044 240 A HA 0.269 4.499 4.320 -0.150 0.000 0.213 240 A C 1.488 178.945 177.584 -0.211 0.000 1.169 240 A CA 0.999 52.942 52.037 -0.157 0.000 0.724 240 A CB -0.551 18.449 19.000 -0.001 0.000 0.840 240 A HN 0.841 nan 8.150 nan 0.000 0.463 241 E N -0.540 119.585 120.200 -0.126 0.000 2.085 241 E HA -0.253 4.007 4.350 -0.150 0.000 0.194 241 E C 2.608 179.118 176.600 -0.150 0.000 0.994 241 E CA 1.548 57.896 56.400 -0.087 0.000 0.801 241 E CB -0.266 29.399 29.700 -0.058 0.000 0.743 241 E HN 0.764 nan 8.360 nan 0.000 0.453 242 Q N 0.258 119.899 119.800 -0.265 0.000 2.197 242 Q HA -0.211 4.039 4.340 -0.150 0.000 0.207 242 Q C 1.768 177.552 176.000 -0.360 0.000 0.984 242 Q CA 1.919 57.507 55.803 -0.358 0.000 0.869 242 Q CB -0.795 27.618 28.738 -0.542 0.000 0.906 242 Q HN 0.261 nan 8.270 nan 0.000 0.426 243 F N -2.003 117.761 119.950 -0.309 0.000 2.317 243 F HA 0.201 4.645 4.527 -0.139 0.000 0.290 243 F C 1.306 176.956 175.800 -0.250 0.000 1.075 243 F CA 0.071 57.826 58.000 -0.407 0.000 1.380 243 F CB 0.179 38.708 39.000 -0.786 0.000 1.093 243 F HN 0.370 nan 8.300 nan 0.000 0.524 244 Y N -0.322 120.077 120.300 0.165 0.000 2.481 244 Y HA 0.556 5.179 4.550 0.122 0.000 0.247 244 Y C 1.141 177.064 175.900 0.039 0.000 1.151 244 Y CA -0.610 57.540 58.100 0.084 0.000 1.238 244 Y CB -0.222 38.262 38.460 0.040 0.000 1.179 244 Y HN 0.024 nan 8.280 nan 0.000 0.524 245 G N 0.339 109.210 108.800 0.118 0.000 2.663 245 G HA2 0.225 4.095 3.960 -0.150 0.000 0.686 245 G HA3 0.225 4.095 3.960 -0.150 0.000 0.686 245 G C -0.189 174.740 174.900 0.048 0.000 1.246 245 G CA -0.587 44.552 45.100 0.066 0.000 0.795 245 G HN 0.385 nan 8.290 nan 0.000 0.627 249 N N 1.843 120.593 118.700 0.083 0.000 2.061 249 N HA -0.196 4.454 4.740 -0.150 0.000 0.193 249 N C 1.326 176.866 175.510 0.050 0.000 1.030 249 N CA 1.463 54.589 53.050 0.127 0.000 0.856 249 N CB -0.145 38.461 38.487 0.199 0.000 1.023 249 N HN 0.552 nan 8.380 nan 0.000 0.424 250 Q N 1.235 121.042 119.800 0.011 0.000 2.084 250 Q HA -0.018 4.232 4.340 -0.150 0.000 0.202 250 Q C 0.828 176.800 176.000 -0.046 0.000 0.978 250 Q CA 1.276 57.058 55.803 -0.035 0.000 0.844 250 Q CB -0.064 28.654 28.738 -0.033 0.000 0.898 250 Q HN 0.316 nan 8.270 nan 0.000 0.426 254 D N 0.538 120.825 120.400 -0.188 0.000 2.123 254 D HA -0.117 4.433 4.640 -0.150 0.000 0.196 254 D C 2.222 178.409 176.300 -0.188 0.000 0.992 254 D CA 1.589 55.473 54.000 -0.195 0.000 0.833 254 D CB 0.118 40.840 40.800 -0.131 0.000 0.954 254 D HN 0.252 nan 8.370 nan 0.000 0.455 255 L N 0.076 121.209 121.223 -0.151 0.000 2.109 255 L HA -0.114 4.136 4.340 -0.150 0.000 0.207 255 L C 2.508 179.278 176.870 -0.166 0.000 1.086 255 L CA 0.370 55.127 54.840 -0.139 0.000 0.760 255 L CB -0.141 41.847 42.059 -0.119 0.000 0.910 255 L HN -0.069 nan 8.230 nan 0.000 0.437 256 V N -0.126 119.658 119.914 -0.217 0.000 2.295 256 V HA -0.306 3.724 4.120 -0.150 0.000 0.246 256 V C 2.620 178.536 176.094 -0.296 0.000 1.049 256 V CA 1.849 63.976 62.300 -0.288 0.000 1.024 256 V CB -0.583 30.937 31.823 -0.505 0.000 0.648 256 V HN 0.412 nan 8.190 nan 0.000 0.447 257 R N -0.029 120.220 120.500 -0.418 0.000 2.066 257 R HA -0.095 4.156 4.340 -0.150 0.000 0.232 257 R C 2.477 178.636 176.300 -0.235 0.000 1.131 257 R CA 1.467 57.202 56.100 -0.609 0.000 0.955 257 R CB -0.672 28.937 30.300 -1.151 0.000 0.851 257 R HN 0.530 nan 8.270 nan 0.000 0.432 258 A N 1.273 123.987 122.820 -0.176 0.000 1.883 258 A HA -0.213 4.017 4.320 -0.150 0.000 0.217 258 A C 2.247 179.830 177.584 -0.003 0.000 1.186 258 A CA 2.154 54.157 52.037 -0.057 0.000 0.624 258 A CB -0.718 18.242 19.000 -0.066 0.000 0.822 258 A HN 0.465 nan 8.150 nan 0.000 0.444 259 S N 0.437 116.125 115.700 -0.020 0.000 2.423 259 S HA -0.156 4.224 4.470 -0.150 0.000 0.231 259 S C 2.033 176.680 174.600 0.079 0.000 1.014 259 S CA 1.571 59.792 58.200 0.035 0.000 0.965 259 S CB -0.890 62.328 63.200 0.030 0.000 0.785 259 S HN 0.965 nan 8.310 nan 0.000 0.495 260 S N 2.060 117.802 115.700 0.071 0.000 2.399 260 S HA -0.139 4.242 4.470 -0.150 0.000 0.231 260 S C 1.650 176.323 174.600 0.121 0.000 1.022 260 S CA 1.873 60.141 58.200 0.114 0.000 0.983 260 S CB -1.529 61.770 63.200 0.165 0.000 0.803 260 S HN 1.544 nan 8.310 nan 0.000 0.480 261 T N -2.855 111.776 114.554 0.128 0.000 6.974 261 T HA -0.199 4.061 4.350 -0.150 0.000 0.287 261 T C 0.034 174.788 174.700 0.090 0.000 2.146 261 T CA 1.234 63.397 62.100 0.104 0.000 3.451 261 T CB -2.348 66.563 68.868 0.072 0.000 1.630 261 T HN 0.540 nan 8.240 nan 0.000 1.173 262 K N 0.860 121.331 120.400 0.119 0.000 2.355 262 K HA 0.585 4.815 4.320 -0.150 0.000 0.270 262 K C 0.609 177.047 176.600 -0.270 0.000 1.003 262 K CA -0.468 55.748 56.287 -0.117 0.000 0.957 262 K CB 0.910 33.243 32.500 -0.279 0.000 0.939 262 K HN 0.639 nan 8.250 nan 0.000 0.482 263 I N 1.471 121.853 120.570 -0.313 0.000 2.498 263 I HA 0.009 4.089 4.170 -0.150 0.000 0.301 263 I C -0.452 175.439 176.117 -0.378 0.000 0.984 263 I CA 0.142 61.296 61.300 -0.243 0.000 1.204 263 I CB 0.786 38.715 38.000 -0.120 0.000 1.362 263 I HN 0.629 nan 8.210 nan 0.000 0.471 264 D N 4.621 124.885 120.400 -0.225 0.000 2.718 264 D HA -0.225 4.326 4.640 -0.150 0.000 0.242 264 D C -0.799 175.372 176.300 -0.215 0.000 1.123 264 D CA 0.797 54.698 54.000 -0.164 0.000 0.690 264 D CB -1.353 39.367 40.800 -0.132 0.000 1.059 264 D HN 0.183 nan 8.370 nan 0.000 0.429 265 F N 0.827 120.750 119.950 -0.045 0.000 2.572 265 F HA 0.240 4.678 4.527 -0.149 0.000 0.370 265 F C 1.443 177.211 175.800 -0.053 0.000 1.103 265 F CA 0.199 58.165 58.000 -0.056 0.000 1.286 265 F CB 0.514 39.475 39.000 -0.065 0.000 1.105 265 F HN -0.147 nan 8.300 nan 0.000 0.583 266 D N 4.444 124.918 120.400 0.124 0.000 2.363 266 D HA 0.226 4.777 4.640 -0.150 0.000 0.258 266 D C -2.250 174.071 176.300 0.035 0.000 1.259 266 D CA -1.889 52.140 54.000 0.049 0.000 0.921 266 D CB 1.031 41.835 40.800 0.007 0.000 1.201 266 D HN 0.124 nan 8.370 nan 0.000 0.524 267 P HA 0.082 nan 4.420 nan 0.000 0.253 267 P C 0.959 178.232 177.300 -0.044 0.000 1.508 267 P CA -0.066 63.014 63.100 -0.033 0.000 0.883 267 P CB 0.263 31.915 31.700 -0.081 0.000 1.519 268 T N -0.222 114.319 114.554 -0.022 0.000 2.635 268 T HA -0.168 4.092 4.350 -0.150 0.000 0.267 268 T C 2.127 176.817 174.700 -0.016 0.000 1.040 268 T CA 2.604 64.694 62.100 -0.018 0.000 1.156 268 T CB -0.554 68.308 68.868 -0.010 0.000 0.863 268 T HN 0.140 nan 8.240 nan 0.000 0.430 269 L N -0.565 120.651 121.223 -0.013 0.000 2.467 269 L HA 0.648 4.898 4.340 -0.150 0.000 0.213 269 L C 0.824 177.696 176.870 0.004 0.000 1.053 269 L CA 0.463 55.303 54.840 0.001 0.000 0.847 269 L CB -0.427 41.634 42.059 0.004 0.000 1.075 269 L HN 0.211 nan 8.230 nan 0.000 0.479 270 L N -0.132 121.082 121.223 -0.015 0.000 2.431 270 L HA 0.498 4.748 4.340 -0.150 0.000 0.266 270 L C -1.710 175.119 176.870 -0.068 0.000 0.978 270 L CA -1.706 53.125 54.840 -0.016 0.000 0.822 270 L CB 2.291 44.371 42.059 0.035 0.000 1.310 270 L HN -0.082 nan 8.230 nan 0.000 0.409 271 P HA -0.093 nan 4.420 nan 0.000 0.218 271 P C 0.599 177.840 177.300 -0.098 0.000 1.148 271 P CA 1.050 63.991 63.100 -0.265 0.000 0.822 271 P CB -0.101 31.234 31.700 -0.607 0.000 0.784 275 S N 0.701 116.272 115.700 -0.216 0.000 2.498 275 S HA 0.388 4.768 4.470 -0.150 0.000 0.317 275 S C -0.690 173.827 174.600 -0.138 0.000 1.090 275 S CA -0.859 57.256 58.200 -0.142 0.000 1.089 275 S CB 0.516 63.655 63.200 -0.102 0.000 0.997 275 S HN 0.546 nan 8.310 nan 0.000 0.470 276 N N 4.008 122.645 118.700 -0.105 0.000 2.531 276 N HA 0.311 4.961 4.740 -0.150 0.000 0.268 276 N C -3.039 172.444 175.510 -0.045 0.000 1.023 276 N CA -1.707 51.296 53.050 -0.079 0.000 0.896 276 N CB 1.553 39.996 38.487 -0.073 0.000 1.233 276 N HN 0.258 nan 8.380 nan 0.000 0.512 277 P HA 0.151 nan 4.420 nan 0.000 0.275 277 P C -0.693 176.606 177.300 -0.002 0.000 1.228 277 P CA -0.326 62.761 63.100 -0.021 0.000 0.786 277 P CB 0.938 32.624 31.700 -0.024 0.000 0.927 278 A N 2.534 125.360 122.820 0.010 0.000 2.440 278 A HA 0.231 4.461 4.320 -0.150 0.000 0.251 278 A C 1.605 179.219 177.584 0.049 0.000 1.089 278 A CA 0.083 52.145 52.037 0.041 0.000 0.779 278 A CB -0.652 18.385 19.000 0.062 0.000 1.022 278 A HN 0.572 nan 8.150 nan 0.000 0.492 279 T N 1.147 115.749 114.554 0.080 0.000 2.720 279 T HA -0.117 4.143 4.350 -0.150 0.000 0.268 279 T C 0.524 175.289 174.700 0.108 0.000 1.037 279 T CA 1.769 63.920 62.100 0.084 0.000 1.144 279 T CB -0.351 68.579 68.868 0.104 0.000 0.864 279 T HN 0.561 nan 8.240 nan 0.000 0.444 280 Y N 2.252 122.562 120.300 0.017 0.000 2.359 280 Y HA 0.219 4.679 4.550 -0.150 0.000 0.334 280 Y C 0.960 176.864 175.900 0.006 0.000 1.058 280 Y CA -0.617 57.489 58.100 0.011 0.000 1.244 280 Y CB 0.557 39.027 38.460 0.016 0.000 1.187 280 Y HN -0.054 nan 8.280 nan 0.000 0.510 281 Q N 4.524 123.979 119.800 -0.575 0.000 2.159 281 Q HA 0.254 4.505 4.340 -0.150 0.000 0.217 281 Q C 0.567 176.271 176.000 -0.494 0.000 0.818 281 Q CA 0.202 55.777 55.803 -0.380 0.000 1.008 281 Q CB 1.259 29.876 28.738 -0.202 0.000 1.148 281 Q HN 0.957 nan 8.270 nan 0.000 0.491 282 G N 0.875 109.054 108.800 -1.035 0.000 2.509 282 G HA2 0.160 4.030 3.960 -0.150 0.000 0.269 282 G HA3 0.160 4.030 3.960 -0.150 0.000 0.269 282 G C -0.313 174.500 174.900 -0.145 0.000 1.416 282 G CA -0.519 44.242 45.100 -0.565 0.000 1.052 282 G HN 0.085 nan 8.290 nan 0.000 0.542 283 K N 0.158 120.590 120.400 0.053 0.000 2.491 283 K HA -0.002 4.228 4.320 -0.150 0.000 0.279 283 K C 0.324 177.045 176.600 0.202 0.000 1.026 283 K CA 0.053 56.404 56.287 0.107 0.000 1.070 283 K CB 0.180 32.732 32.500 0.087 0.000 0.887 283 K HN 0.276 nan 8.250 nan 0.000 0.481 284 R N 3.542 124.116 120.500 0.124 0.000 2.504 284 R HA -0.056 4.194 4.340 -0.150 0.000 0.291 284 R C -0.184 176.149 176.300 0.055 0.000 0.974 284 R CA 0.887 57.070 56.100 0.138 0.000 1.077 284 R CB 0.332 30.700 30.300 0.113 0.000 0.926 284 R HN 0.472 nan 8.270 nan 0.000 0.407 285 K N 2.547 122.981 120.400 0.057 0.000 2.087 285 K HA 0.234 4.464 4.320 -0.150 0.000 0.255 285 K C -0.143 176.397 176.600 -0.100 0.000 0.988 285 K CA -0.931 55.303 56.287 -0.089 0.000 0.915 285 K CB 0.884 33.273 32.500 -0.184 0.000 1.043 285 K HN 0.513 nan 8.250 nan 0.000 0.457 286 N N 1.473 119.977 118.700 -0.327 0.000 2.482 286 N HA 0.110 4.760 4.740 -0.150 0.000 0.260 286 N C -0.758 174.517 175.510 -0.390 0.000 1.236 286 N CA -0.228 52.498 53.050 -0.540 0.000 0.938 286 N CB 0.490 38.167 38.487 -1.349 0.000 1.128 286 N HN 0.249 nan 8.380 nan 0.000 0.448 287 L N 1.375 122.459 121.223 -0.231 0.000 2.381 287 L HA 0.485 4.735 4.340 -0.150 0.000 0.274 287 L C -1.316 175.535 176.870 -0.030 0.000 0.988 287 L CA -0.655 54.131 54.840 -0.090 0.000 0.824 287 L CB 1.747 43.849 42.059 0.071 0.000 1.263 287 L HN 0.197 nan 8.230 nan 0.000 0.410 288 V N 6.706 126.532 119.914 -0.148 0.000 2.483 288 V HA 0.491 4.522 4.120 -0.150 0.000 0.297 288 V C -0.155 176.021 176.094 0.137 0.000 1.027 288 V CA -0.378 61.883 62.300 -0.064 0.000 0.855 288 V CB 1.745 33.436 31.823 -0.220 0.000 0.995 288 V HN 0.619 nan 8.190 nan 0.000 0.424 289 I N 6.087 126.761 120.570 0.174 0.000 2.312 289 I HA 0.382 4.462 4.170 -0.150 0.000 0.290 289 I C -0.376 175.883 176.117 0.235 0.000 1.008 289 I CA -0.372 61.061 61.300 0.222 0.000 1.226 289 I CB 1.333 39.473 38.000 0.234 0.000 1.371 289 I HN 0.382 nan 8.210 nan 0.000 0.468 290 L N 7.317 128.703 121.223 0.272 0.000 2.352 290 L HA 0.313 4.563 4.340 -0.150 0.000 0.272 290 L C -0.311 176.722 176.870 0.272 0.000 1.109 290 L CA -0.570 54.441 54.840 0.284 0.000 0.952 290 L CB 0.446 42.691 42.059 0.310 0.000 1.314 290 L HN 0.445 nan 8.230 nan 0.000 0.427 291 L N 3.569 124.957 121.223 0.275 0.000 2.367 291 L HA 0.207 4.458 4.340 -0.150 0.000 0.275 291 L C 0.012 177.103 176.870 0.369 0.000 1.129 291 L CA 0.392 55.383 54.840 0.251 0.000 0.839 291 L CB 0.677 42.799 42.059 0.104 0.000 1.133 291 L HN 0.438 nan 8.230 nan 0.000 0.453 292 Q N 3.750 123.706 119.800 0.259 0.000 2.372 292 Q HA 0.197 4.447 4.340 -0.150 0.000 0.259 292 Q C -0.612 175.488 176.000 0.166 0.000 0.993 292 Q CA -0.688 55.238 55.803 0.206 0.000 0.854 292 Q CB 1.347 30.158 28.738 0.122 0.000 1.231 292 Q HN 0.528 nan 8.270 nan 0.000 0.462 293 E N 1.228 121.530 120.200 0.170 0.000 2.493 293 E HA -0.036 4.224 4.350 -0.150 0.000 0.255 293 E C -0.276 176.201 176.600 -0.204 0.000 0.999 293 E CA 0.591 56.985 56.400 -0.010 0.000 0.934 293 E CB 0.160 29.716 29.700 -0.241 0.000 0.940 293 E HN 0.612 nan 8.360 nan 0.000 0.473 294 S N 2.169 117.639 115.700 -0.382 0.000 3.533 294 S HA -0.241 4.140 4.470 -0.150 0.000 0.347 294 S C 0.061 174.610 174.600 -0.086 0.000 1.101 294 S CA 0.658 58.684 58.200 -0.289 0.000 1.009 294 S CB -1.295 61.800 63.200 -0.175 0.000 0.916 294 S HN 0.560 nan 8.310 nan 0.000 0.496 295 L N 2.406 123.595 121.223 -0.057 0.000 2.422 295 L HA 0.528 4.778 4.340 -0.150 0.000 0.256 295 L C 0.936 177.892 176.870 0.143 0.000 1.202 295 L CA 0.240 55.115 54.840 0.059 0.000 1.119 295 L CB -0.412 41.656 42.059 0.013 0.000 1.383 295 L HN 0.248 nan 8.230 nan 0.000 0.411 296 G N 1.446 110.428 108.800 0.302 0.000 2.544 296 G HA2 0.333 4.203 3.960 -0.150 0.000 0.242 296 G HA3 0.333 4.203 3.960 -0.150 0.000 0.242 296 G C 0.993 175.863 174.900 -0.051 0.000 1.247 296 G CA -0.012 45.133 45.100 0.074 0.000 0.840 296 G HN 0.823 nan 8.290 nan 0.000 0.578 297 A N 0.811 123.499 122.820 -0.220 0.000 2.032 297 A HA -0.184 4.046 4.320 -0.150 0.000 0.221 297 A C 2.308 179.740 177.584 -0.254 0.000 1.165 297 A CA 2.100 53.945 52.037 -0.320 0.000 0.645 297 A CB -0.483 18.075 19.000 -0.736 0.000 0.807 297 A HN 0.875 nan 8.150 nan 0.000 0.453 298 Q N -1.812 117.782 119.800 -0.345 0.000 2.291 298 Q HA -0.120 4.130 4.340 -0.150 0.000 0.206 298 Q C 0.873 176.583 176.000 -0.483 0.000 0.976 298 Q CA 1.534 57.074 55.803 -0.439 0.000 0.875 298 Q CB -0.476 27.924 28.738 -0.563 0.000 0.927 298 Q HN 0.603 nan 8.270 nan 0.000 0.450 299 F N 0.638 120.527 119.950 -0.101 0.000 2.693 299 F HA 0.288 4.725 4.527 -0.150 0.000 0.303 299 F C -0.022 175.698 175.800 -0.134 0.000 1.097 299 F CA -0.465 57.455 58.000 -0.134 0.000 1.330 299 F CB 0.906 39.826 39.000 -0.133 0.000 1.067 299 F HN -0.178 nan 8.300 nan 0.000 0.565 300 V N 0.377 120.288 119.914 -0.005 0.000 2.350 300 V HA 0.393 4.423 4.120 -0.150 0.000 0.285 300 V C 1.258 177.328 176.094 -0.040 0.000 1.014 300 V CA -0.547 61.740 62.300 -0.022 0.000 0.831 300 V CB 0.799 32.597 31.823 -0.042 0.000 1.000 300 V HN 0.357 nan 8.190 nan 0.000 0.433 301 G N 3.493 112.274 108.800 -0.032 0.000 2.440 301 G HA2 -0.240 3.630 3.960 -0.150 0.000 0.218 301 G HA3 -0.240 3.630 3.960 -0.150 0.000 0.218 301 G C 1.603 176.493 174.900 -0.017 0.000 1.154 301 G CA 1.335 46.419 45.100 -0.026 0.000 0.767 301 G HN 0.812 nan 8.290 nan 0.000 0.552 302 S N 0.002 115.693 115.700 -0.016 0.000 2.507 302 S HA 0.157 4.537 4.470 -0.150 0.000 0.235 302 S C 1.708 176.308 174.600 -0.001 0.000 0.988 302 S CA 0.409 58.605 58.200 -0.007 0.000 0.944 302 S CB -0.116 63.080 63.200 -0.007 0.000 0.762 302 S HN 0.257 nan 8.310 nan 0.000 0.526 303 L N 1.111 122.324 121.223 -0.016 0.000 2.791 303 L HA 0.416 4.666 4.340 -0.150 0.000 0.239 303 L C 1.555 178.428 176.870 0.005 0.000 1.203 303 L CA 0.126 54.961 54.840 -0.007 0.000 1.002 303 L CB -0.321 41.688 42.059 -0.082 0.000 1.295 303 L HN 0.511 nan 8.230 nan 0.000 0.504 304 G N -0.053 108.747 108.800 0.001 0.000 2.148 304 G HA2 -0.253 3.617 3.960 -0.150 0.000 0.254 304 G HA3 -0.253 3.617 3.960 -0.150 0.000 0.254 304 G C 0.596 175.482 174.900 -0.023 0.000 0.981 304 G CA 0.062 45.162 45.100 0.001 0.000 0.670 304 G HN 0.531 nan 8.290 nan 0.000 0.528 305 G N -0.920 107.851 108.800 -0.048 0.000 2.508 305 G HA2 0.623 4.493 3.960 -0.150 0.000 0.278 305 G HA3 0.623 4.493 3.960 -0.150 0.000 0.278 305 G C 0.574 175.432 174.900 -0.070 0.000 1.389 305 G CA -0.780 44.272 45.100 -0.081 0.000 1.050 305 G HN 0.692 nan 8.290 nan 0.000 0.522 306 L N 1.039 122.201 121.223 -0.101 0.000 2.483 306 L HA 0.159 4.409 4.340 -0.150 0.000 0.276 306 L C -1.393 175.389 176.870 -0.147 0.000 1.213 306 L CA -1.103 53.649 54.840 -0.147 0.000 0.843 306 L CB 0.687 42.591 42.059 -0.258 0.000 1.107 306 L HN 0.333 nan 8.230 nan 0.000 0.487 307 P HA 0.070 nan 4.420 nan 0.000 0.225 307 P C 0.419 177.656 177.300 -0.105 0.000 1.768 307 P CA 0.317 63.374 63.100 -0.072 0.000 0.943 307 P CB -0.098 31.615 31.700 0.020 0.000 1.936 308 L N -0.095 121.048 121.223 -0.134 0.000 2.640 308 L HA 0.139 4.389 4.340 -0.150 0.000 0.230 308 L C 1.046 177.875 176.870 -0.069 0.000 1.123 308 L CA 0.519 55.282 54.840 -0.129 0.000 0.900 308 L CB -0.153 41.808 42.059 -0.163 0.000 1.146 308 L HN 0.134 nan 8.230 nan 0.000 0.484 309 T N -4.184 110.344 114.554 -0.043 0.000 3.532 309 T HA 0.270 4.531 4.350 -0.150 0.000 0.241 309 T C -1.935 172.751 174.700 -0.022 0.000 1.238 309 T CA -1.335 60.747 62.100 -0.030 0.000 1.405 309 T CB 0.504 69.359 68.868 -0.022 0.000 0.971 309 T HN -0.140 nan 8.240 nan 0.000 0.640 310 P HA -0.073 nan 4.420 nan 0.000 0.218 310 P C 1.247 178.536 177.300 -0.018 0.000 1.149 310 P CA 0.925 64.020 63.100 -0.009 0.000 0.817 310 P CB 0.231 31.935 31.700 0.006 0.000 0.785 311 N N -0.172 118.516 118.700 -0.020 0.000 2.135 311 N HA -0.094 4.556 4.740 -0.150 0.000 0.186 311 N C 1.844 177.318 175.510 -0.061 0.000 1.027 311 N CA 0.705 53.732 53.050 -0.038 0.000 0.849 311 N CB -0.850 37.614 38.487 -0.038 0.000 1.002 311 N HN 0.049 nan 8.380 nan 0.000 0.425 312 L N 2.441 123.633 121.223 -0.051 0.000 2.043 312 L HA -0.172 4.079 4.340 -0.150 0.000 0.212 312 L C 1.357 178.192 176.870 -0.057 0.000 1.075 312 L CA 1.865 56.669 54.840 -0.059 0.000 0.752 312 L CB -0.837 41.205 42.059 -0.029 0.000 0.891 312 L HN 0.016 nan 8.230 nan 0.000 0.432 313 D N -0.540 119.837 120.400 -0.040 0.000 2.117 313 D HA -0.170 4.381 4.640 -0.150 0.000 0.197 313 D C 2.132 178.409 176.300 -0.038 0.000 0.987 313 D CA 1.149 55.130 54.000 -0.031 0.000 0.829 313 D CB -0.041 40.746 40.800 -0.021 0.000 0.961 313 D HN 0.459 nan 8.370 nan 0.000 0.460 314 E N 0.292 120.464 120.200 -0.047 0.000 2.031 314 E HA -0.075 4.185 4.350 -0.150 0.000 0.193 314 E C 1.331 177.886 176.600 -0.075 0.000 0.994 314 E CA 0.226 56.594 56.400 -0.053 0.000 0.800 314 E CB -0.174 29.494 29.700 -0.055 0.000 0.752 314 E HN 0.298 nan 8.360 nan 0.000 0.447 318 E N 0.418 120.617 120.200 -0.002 0.000 2.473 318 E HA 0.313 4.573 4.350 -0.150 0.000 0.204 318 E C 0.872 177.505 176.600 0.055 0.000 0.994 318 E CA 0.577 56.990 56.400 0.021 0.000 0.945 318 E CB 1.341 31.049 29.700 0.014 0.000 0.990 318 E HN 0.210 nan 8.360 nan 0.000 0.493 319 G N 0.455 109.290 108.800 0.059 0.000 3.183 319 G HA2 0.186 4.056 3.960 -0.150 0.000 0.247 319 G HA3 0.186 4.056 3.960 -0.150 0.000 0.247 319 G C -1.907 173.078 174.900 0.143 0.000 1.211 319 G CA -0.753 44.415 45.100 0.113 0.000 0.835 319 G HN 0.080 nan 8.290 nan 0.000 0.604 320 W N 2.645 123.910 121.300 -0.059 0.000 2.360 320 W HA 0.544 5.115 4.660 -0.148 0.000 0.344 320 W C 0.166 176.540 176.519 -0.242 0.000 1.025 320 W CA -1.494 55.739 57.345 -0.188 0.000 1.480 320 W CB 0.105 29.463 29.460 -0.171 0.000 1.350 320 W HN 0.483 nan 8.180 nan 0.000 0.382 321 Q N 4.709 124.531 119.800 0.037 0.000 2.267 321 Q HA 0.313 4.564 4.340 -0.150 0.000 0.255 321 Q C -1.502 174.414 176.000 -0.140 0.000 0.923 321 Q CA -0.262 55.537 55.803 -0.007 0.000 0.925 321 Q CB 0.656 29.412 28.738 0.029 0.000 1.195 321 Q HN 0.301 nan 8.270 nan 0.000 0.417 322 F N 2.503 122.466 119.950 0.022 0.000 2.388 322 F HA 0.209 4.647 4.527 -0.148 0.000 0.358 322 F C 1.174 177.004 175.800 0.050 0.000 1.122 322 F CA -0.582 57.433 58.000 0.024 0.000 1.056 322 F CB 1.807 40.769 39.000 -0.064 0.000 1.155 322 F HN 0.692 nan 8.300 nan 0.000 0.461 323 T N -0.984 113.704 114.554 0.223 0.000 3.107 323 T HA 0.206 4.466 4.350 -0.150 0.000 0.249 323 T C 0.519 175.390 174.700 0.284 0.000 1.096 323 T CA 0.188 62.411 62.100 0.204 0.000 1.012 323 T CB 0.075 69.029 68.868 0.144 0.000 0.977 323 T HN 0.388 nan 8.240 nan 0.000 0.527 327 A N 0.626 123.617 122.820 0.285 0.000 2.386 327 A HA 0.447 4.677 4.320 -0.150 0.000 0.248 327 A C 1.115 178.880 177.584 0.301 0.000 1.082 327 A CA 0.361 52.558 52.037 0.266 0.000 0.789 327 A CB 0.156 19.323 19.000 0.279 0.000 1.025 327 A HN 0.968 nan 8.150 nan 0.000 0.490 328 T N -0.956 113.715 114.554 0.195 0.000 3.129 328 T HA 0.460 4.720 4.350 -0.150 0.000 0.251 328 T C 0.740 175.557 174.700 0.195 0.000 1.117 328 T CA 0.533 62.695 62.100 0.103 0.000 1.034 328 T CB -0.224 68.690 68.868 0.078 0.000 0.968 328 T HN 1.352 nan 8.240 nan 0.000 0.526 329 G N 0.502 109.523 108.800 0.368 0.000 2.749 329 G HA2 0.477 4.347 3.960 -0.150 0.000 0.300 329 G HA3 0.477 4.347 3.960 -0.150 0.000 0.300 329 G C 0.175 175.235 174.900 0.266 0.000 1.352 329 G CA -0.014 45.300 45.100 0.357 0.000 0.789 329 G HN 0.182 nan 8.290 nan 0.000 0.509 330 T N -2.682 111.888 114.554 0.025 0.000 3.004 330 T HA 0.382 4.642 4.350 -0.150 0.000 0.266 330 T C 0.766 175.088 174.700 -0.631 0.000 0.986 330 T CA -0.066 61.885 62.100 -0.249 0.000 0.902 330 T CB 0.324 69.035 68.868 -0.262 0.000 1.118 330 T HN 0.363 nan 8.240 nan 0.000 0.522 331 R N 0.627 120.880 120.500 -0.412 0.000 2.732 331 R HA 0.656 4.907 4.340 -0.150 0.000 0.278 331 R C 0.873 177.102 176.300 -0.118 0.000 0.976 331 R CA -0.436 55.437 56.100 -0.379 0.000 0.963 331 R CB 1.456 31.663 30.300 -0.154 0.000 1.150 331 R HN -0.028 nan 8.270 nan 0.000 0.478 332 S N 0.650 116.427 115.700 0.127 0.000 2.365 332 S HA -0.173 4.207 4.470 -0.150 0.000 0.225 332 S C 1.949 176.623 174.600 0.123 0.000 1.039 332 S CA 1.844 60.274 58.200 0.383 0.000 1.033 332 S CB -0.205 63.350 63.200 0.591 0.000 0.887 332 S HN 0.615 nan 8.310 nan 0.000 0.447 333 V N 0.744 120.664 119.914 0.011 0.000 2.626 333 V HA -0.030 4.000 4.120 -0.150 0.000 0.252 333 V C 2.093 178.121 176.094 -0.110 0.000 1.067 333 V CA 1.915 64.144 62.300 -0.117 0.000 1.081 333 V CB -0.774 30.922 31.823 -0.212 0.000 0.686 333 V HN 0.317 nan 8.190 nan 0.000 0.468 334 R N 1.175 121.650 120.500 -0.043 0.000 2.119 334 R HA 0.101 4.351 4.340 -0.150 0.000 0.222 334 R C 2.295 178.625 176.300 0.049 0.000 1.088 334 R CA 1.280 57.379 56.100 -0.002 0.000 0.984 334 R CB -0.704 29.608 30.300 0.019 0.000 0.884 334 R HN 0.551 nan 8.270 nan 0.000 0.447 335 G N 0.704 109.549 108.800 0.074 0.000 2.408 335 G HA2 -0.190 3.680 3.960 -0.150 0.000 0.217 335 G HA3 -0.190 3.680 3.960 -0.150 0.000 0.217 335 G C 1.361 176.267 174.900 0.010 0.000 1.150 335 G CA 0.643 45.788 45.100 0.074 0.000 0.776 335 G HN 0.237 nan 8.290 nan 0.000 0.542 336 I N 0.642 121.178 120.570 -0.056 0.000 2.142 336 I HA -0.166 3.914 4.170 -0.150 0.000 0.240 336 I C 2.683 178.849 176.117 0.082 0.000 1.078 336 I CA 1.645 62.924 61.300 -0.036 0.000 1.343 336 I CB -0.221 37.715 38.000 -0.106 0.000 1.046 336 I HN 0.343 nan 8.210 nan 0.000 0.405 337 E N 1.539 121.755 120.200 0.027 0.000 2.086 337 E HA -0.335 3.925 4.350 -0.150 0.000 0.200 337 E C 2.185 178.921 176.600 0.226 0.000 1.012 337 E CA 1.835 58.300 56.400 0.107 0.000 0.812 337 E CB -0.139 29.581 29.700 0.034 0.000 0.743 337 E HN 0.500 nan 8.360 nan 0.000 0.453 338 A N 1.001 123.923 122.820 0.170 0.000 1.858 338 A HA -0.150 4.080 4.320 -0.150 0.000 0.216 338 A C 2.500 180.199 177.584 0.192 0.000 1.190 338 A CA 2.171 54.316 52.037 0.181 0.000 0.617 338 A CB -0.950 18.127 19.000 0.128 0.000 0.827 338 A HN 0.401 nan 8.150 nan 0.000 0.443 339 V N -2.168 117.846 119.914 0.165 0.000 2.871 339 V HA -0.059 3.971 4.120 -0.150 0.000 0.256 339 V C 2.081 178.318 176.094 0.239 0.000 1.082 339 V CA 2.198 64.601 62.300 0.171 0.000 1.105 339 V CB -1.319 30.590 31.823 0.143 0.000 0.713 339 V HN 0.683 nan 8.190 nan 0.000 0.473 340 T N -2.205 112.531 114.554 0.303 0.000 3.015 340 T HA 0.040 4.300 4.350 -0.150 0.000 0.250 340 T C 1.598 176.516 174.700 0.363 0.000 1.057 340 T CA 1.147 63.469 62.100 0.369 0.000 1.066 340 T CB 0.090 69.271 68.868 0.522 0.000 0.959 340 T HN 0.686 nan 8.240 nan 0.000 0.488 341 T N -2.915 111.914 114.554 0.460 0.000 2.954 341 T HA 0.465 4.725 4.350 -0.150 0.000 0.252 341 T C 1.968 177.104 174.700 0.727 0.000 0.983 341 T CA 0.852 63.346 62.100 0.656 0.000 0.941 341 T CB -0.232 69.145 68.868 0.848 0.000 1.141 341 T HN 0.905 nan 8.240 nan 0.000 0.500 342 G N 1.409 110.510 108.800 0.501 0.000 2.166 342 G HA2 -0.260 3.610 3.960 -0.150 0.000 0.260 342 G HA3 -0.260 3.610 3.960 -0.150 0.000 0.260 342 G C -0.131 175.041 174.900 0.454 0.000 0.986 342 G CA 0.207 45.559 45.100 0.421 0.000 0.683 342 G HN 0.638 nan 8.290 nan 0.000 0.527 343 F N 2.517 122.622 119.950 0.259 0.000 2.495 343 F HA 0.524 4.968 4.527 -0.139 0.000 0.365 343 F C -1.145 174.698 175.800 0.071 0.000 1.090 343 F CA -2.271 55.728 58.000 -0.002 0.000 1.235 343 F CB 0.916 39.904 39.000 -0.020 0.000 1.119 343 F HN 0.000 nan 8.300 nan 0.000 0.562 344 P HA 0.264 nan 4.420 nan 0.000 0.277 344 P C -2.727 174.450 177.300 -0.204 0.000 1.271 344 P CA -1.335 61.686 63.100 -0.132 0.000 0.795 344 P CB 0.019 31.712 31.700 -0.011 0.000 1.101 345 P HA 0.183 nan 4.420 nan 0.000 0.278 345 P C -0.698 176.618 177.300 0.027 0.000 1.266 345 P CA -0.085 63.039 63.100 0.041 0.000 0.807 345 P CB 0.831 32.614 31.700 0.138 0.000 1.094 346 S N -1.250 114.477 115.700 0.046 0.000 2.638 346 S HA 0.521 4.901 4.470 -0.150 0.000 0.274 346 S C -2.405 172.259 174.600 0.106 0.000 1.157 346 S CA -1.372 56.867 58.200 0.065 0.000 0.826 346 S CB 1.168 64.363 63.200 -0.008 0.000 1.139 346 S HN 0.091 nan 8.310 nan 0.000 0.474 347 P HA 0.075 nan 4.420 nan 0.000 0.223 347 P C 0.297 177.639 177.300 0.071 0.000 1.144 347 P CA 0.876 64.058 63.100 0.137 0.000 0.783 347 P CB -0.090 31.754 31.700 0.240 0.000 0.771 348 S N -0.621 115.092 115.700 0.022 0.000 2.661 348 S HA 0.268 4.648 4.470 -0.150 0.000 0.265 348 S C 0.655 175.213 174.600 -0.071 0.000 1.225 348 S CA -0.651 57.525 58.200 -0.040 0.000 0.986 348 S CB 0.337 63.475 63.200 -0.103 0.000 1.008 348 S HN -0.024 nan 8.310 nan 0.000 0.565 349 R N 0.442 120.874 120.500 -0.114 0.000 2.774 349 R HA 0.415 4.665 4.340 -0.150 0.000 0.269 349 R C 0.411 176.607 176.300 -0.173 0.000 1.068 349 R CA -0.227 55.791 56.100 -0.136 0.000 1.180 349 R CB 0.061 30.266 30.300 -0.158 0.000 1.077 349 R HN 0.697 nan 8.270 nan 0.000 0.513 350 A N 1.056 123.776 122.820 -0.167 0.000 2.555 350 A HA 0.017 4.247 4.320 -0.150 0.000 0.233 350 A C 1.562 178.945 177.584 -0.335 0.000 1.060 350 A CA 0.025 51.945 52.037 -0.195 0.000 0.759 350 A CB 0.106 18.991 19.000 -0.192 0.000 0.995 350 A HN 0.781 nan 8.150 nan 0.000 0.506 351 V N 1.716 121.399 119.914 -0.385 0.000 2.688 351 V HA -0.193 3.837 4.120 -0.150 0.000 0.256 351 V C 1.901 177.551 176.094 -0.740 0.000 1.084 351 V CA 2.105 64.046 62.300 -0.599 0.000 1.103 351 V CB -1.631 29.676 31.823 -0.860 0.000 0.688 351 V HN 0.581 nan 8.190 nan 0.000 0.480 352 V N 0.442 119.780 119.914 -0.961 0.000 2.439 352 V HA -0.279 3.751 4.120 -0.150 0.000 0.253 352 V C 2.591 178.350 176.094 -0.559 0.000 1.074 352 V CA 2.707 64.303 62.300 -1.172 0.000 1.076 352 V CB -0.878 30.401 31.823 -0.907 0.000 0.664 352 V HN 0.641 nan 8.190 nan 0.000 0.461 353 K N -1.035 119.120 120.400 -0.408 0.000 2.355 353 K HA 0.312 4.542 4.320 -0.150 0.000 0.198 353 K C 0.242 176.719 176.600 -0.205 0.000 1.039 353 K CA -0.119 56.008 56.287 -0.266 0.000 1.075 353 K CB 0.425 32.783 32.500 -0.237 0.000 0.870 353 K HN 0.351 nan 8.250 nan 0.000 0.540 354 L N 1.233 122.307 121.223 -0.249 0.000 2.375 354 L HA 0.106 4.356 4.340 -0.150 0.000 0.271 354 L C 1.636 178.489 176.870 -0.028 0.000 1.107 354 L CA -0.341 54.385 54.840 -0.190 0.000 0.806 354 L CB 1.479 43.258 42.059 -0.466 0.000 1.146 354 L HN 0.082 nan 8.230 nan 0.000 0.447 355 S N 0.632 116.370 115.700 0.063 0.000 2.428 355 S HA -0.079 4.302 4.470 -0.150 0.000 0.230 355 S C 1.482 176.146 174.600 0.107 0.000 1.014 355 S CA 0.504 58.746 58.200 0.070 0.000 0.957 355 S CB -0.092 63.137 63.200 0.049 0.000 0.784 355 S HN 0.620 nan 8.310 nan 0.000 0.499 356 K N 1.433 121.952 120.400 0.199 0.000 2.366 356 K HA 0.091 4.321 4.320 -0.150 0.000 0.198 356 K C 1.226 177.914 176.600 0.147 0.000 1.044 356 K CA 1.009 57.353 56.287 0.094 0.000 0.973 356 K CB -0.035 32.358 32.500 -0.179 0.000 0.767 356 K HN 0.622 nan 8.250 nan 0.000 0.475 357 S N 0.101 115.906 115.700 0.175 0.000 2.575 357 S HA 0.126 4.506 4.470 -0.150 0.000 0.237 357 S C 1.069 175.763 174.600 0.157 0.000 0.975 357 S CA -0.416 57.825 58.200 0.070 0.000 0.960 357 S CB 0.438 63.377 63.200 -0.436 0.000 0.822 357 S HN 0.088 nan 8.310 nan 0.000 0.472 358 Q N 1.296 121.179 119.800 0.139 0.000 2.432 358 Q HA 0.231 4.481 4.340 -0.150 0.000 0.205 358 Q C 0.443 176.488 176.000 0.076 0.000 0.945 358 Q CA 0.609 56.490 55.803 0.131 0.000 0.924 358 Q CB 0.180 28.973 28.738 0.090 0.000 1.016 358 Q HN 0.571 nan 8.270 nan 0.000 0.503 359 T N -2.386 112.225 114.554 0.096 0.000 2.889 359 T HA 0.450 4.710 4.350 -0.150 0.000 0.315 359 T C 0.053 174.826 174.700 0.121 0.000 1.291 359 T CA 0.282 62.429 62.100 0.077 0.000 1.028 359 T CB 1.364 70.267 68.868 0.058 0.000 1.235 359 T HN 0.257 nan 8.240 nan 0.000 0.491 360 G N 1.801 110.658 108.800 0.093 0.000 2.166 360 G HA2 -0.225 3.645 3.960 -0.150 0.000 0.260 360 G HA3 -0.225 3.645 3.960 -0.150 0.000 0.260 360 G C -0.039 174.953 174.900 0.154 0.000 0.986 360 G CA 0.511 45.669 45.100 0.096 0.000 0.683 360 G HN 0.722 nan 8.290 nan 0.000 0.527 361 F N 0.427 120.399 119.950 0.037 0.000 2.385 361 F HA 0.664 5.100 4.527 -0.152 0.000 0.336 361 F C 0.616 176.465 175.800 0.082 0.000 1.100 361 F CA -1.900 56.162 58.000 0.103 0.000 1.116 361 F CB 0.521 39.627 39.000 0.176 0.000 1.166 361 F HN 0.119 nan 8.300 nan 0.000 0.511 362 F N 5.211 124.819 119.950 -0.570 0.000 2.578 362 F HA 0.320 4.756 4.527 -0.150 0.000 0.381 362 F C 0.200 175.982 175.800 -0.030 0.000 1.069 362 F CA 0.367 58.138 58.000 -0.383 0.000 1.231 362 F CB 0.025 38.585 39.000 -0.734 0.000 1.086 362 F HN 0.538 nan 8.300 nan 0.000 0.564 363 T N 4.241 118.212 114.554 -0.972 0.000 2.896 363 T HA 0.374 4.634 4.350 -0.150 0.000 0.297 363 T C 1.027 175.123 174.700 -1.007 0.000 1.108 363 T CA -0.388 61.323 62.100 -0.647 0.000 1.004 363 T CB 1.167 69.967 68.868 -0.114 0.000 1.159 363 T HN 0.710 nan 8.240 nan 0.000 0.499 364 I N 0.015 120.247 120.570 -0.564 0.000 2.676 364 I HA 0.199 4.279 4.170 -0.150 0.000 0.259 364 I C 2.391 178.135 176.117 -0.621 0.000 1.194 364 I CA 0.974 61.952 61.300 -0.538 0.000 1.473 364 I CB -0.749 36.984 38.000 -0.444 0.000 1.096 364 I HN 0.688 nan 8.210 nan 0.000 0.443 365 A N 1.777 124.287 122.820 -0.517 0.000 1.877 365 A HA -0.288 3.942 4.320 -0.150 0.000 0.216 365 A C 2.274 179.619 177.584 -0.397 0.000 1.186 365 A CA 2.161 53.885 52.037 -0.522 0.000 0.620 365 A CB -0.990 17.439 19.000 -0.951 0.000 0.822 365 A HN 0.649 nan 8.150 nan 0.000 0.443 366 D N -0.382 119.802 120.400 -0.359 0.000 2.097 366 D HA -0.166 4.385 4.640 -0.150 0.000 0.195 366 D C 1.947 178.090 176.300 -0.262 0.000 0.989 366 D CA 1.651 55.490 54.000 -0.267 0.000 0.827 366 D CB -0.113 40.539 40.800 -0.246 0.000 0.966 366 D HN 0.289 nan 8.370 nan 0.000 0.456 367 L N 0.722 121.731 121.223 -0.357 0.000 2.042 367 L HA -0.143 4.107 4.340 -0.150 0.000 0.210 367 L C 2.507 179.237 176.870 -0.233 0.000 1.076 367 L CA 1.281 55.971 54.840 -0.250 0.000 0.749 367 L CB -0.345 41.579 42.059 -0.224 0.000 0.893 367 L HN 0.101 nan 8.230 nan 0.000 0.432 368 L N -0.888 120.127 121.223 -0.346 0.000 2.131 368 L HA -0.168 4.082 4.340 -0.150 0.000 0.206 368 L C 2.563 179.374 176.870 -0.099 0.000 1.087 368 L CA 1.180 55.783 54.840 -0.395 0.000 0.767 368 L CB -0.563 41.044 42.059 -0.755 0.000 0.917 368 L HN 0.277 nan 8.230 nan 0.000 0.441 369 K N 0.943 121.289 120.400 -0.091 0.000 2.074 369 K HA -0.275 3.955 4.320 -0.150 0.000 0.209 369 K C 2.137 178.745 176.600 0.012 0.000 1.048 369 K CA 2.223 58.504 56.287 -0.010 0.000 0.926 369 K CB -0.053 32.410 32.500 -0.062 0.000 0.713 369 K HN 0.341 nan 8.250 nan 0.000 0.444 370 E N 0.628 120.811 120.200 -0.029 0.000 2.204 370 E HA -0.145 4.115 4.350 -0.150 0.000 0.194 370 E C 1.678 178.292 176.600 0.023 0.000 0.989 370 E CA 1.094 57.489 56.400 -0.009 0.000 0.824 370 E CB -0.416 29.267 29.700 -0.029 0.000 0.756 370 E HN 0.359 nan 8.360 nan 0.000 0.477 371 Q N -0.915 118.911 119.800 0.044 0.000 2.282 371 Q HA 0.242 4.492 4.340 -0.150 0.000 0.205 371 Q C 1.180 177.294 176.000 0.190 0.000 0.915 371 Q CA 0.467 56.334 55.803 0.108 0.000 0.949 371 Q CB 0.230 29.034 28.738 0.110 0.000 1.035 371 Q HN 0.754 nan 8.270 nan 0.000 0.484 372 G N 0.523 109.413 108.800 0.149 0.000 2.147 372 G HA2 -0.300 3.570 3.960 -0.150 0.000 0.244 372 G HA3 -0.300 3.570 3.960 -0.150 0.000 0.244 372 G C -0.401 174.582 174.900 0.138 0.000 1.005 372 G CA -0.127 45.044 45.100 0.118 0.000 0.713 372 G HN 0.281 nan 8.290 nan 0.000 0.515 373 Y N -0.010 120.305 120.300 0.026 0.000 2.309 373 Y HA 0.506 4.966 4.550 -0.149 0.000 0.327 373 Y C 1.048 177.017 175.900 0.115 0.000 1.172 373 Y CA -0.720 57.422 58.100 0.069 0.000 1.280 373 Y CB 0.670 39.153 38.460 0.038 0.000 1.234 373 Y HN 0.383 nan 8.280 nan 0.000 0.512 374 H N 1.435 120.633 119.070 0.213 0.000 2.722 374 H HA 0.342 4.808 4.556 -0.149 0.000 0.328 374 H C -0.500 174.978 175.328 0.249 0.000 1.067 374 H CA -0.329 55.838 56.048 0.198 0.000 1.447 374 H CB 0.565 30.426 29.762 0.165 0.000 1.469 374 H HN 0.668 nan 8.280 nan 0.000 0.544 375 T N 3.206 117.517 114.554 -0.405 0.000 2.807 375 T HA 0.480 4.740 4.350 -0.150 0.000 0.279 375 T C -0.741 173.830 174.700 -0.216 0.000 0.993 375 T CA -1.089 60.882 62.100 -0.216 0.000 0.970 375 T CB 1.618 70.331 68.868 -0.260 0.000 0.950 375 T HN 0.799 nan 8.240 nan 0.000 0.441 376 Q N 1.961 121.777 119.800 0.026 0.000 2.418 376 Q HA 0.713 4.963 4.340 -0.150 0.000 0.282 376 Q C -1.887 174.334 176.000 0.368 0.000 1.044 376 Q CA -1.222 54.737 55.803 0.260 0.000 0.813 376 Q CB 1.845 30.730 28.738 0.245 0.000 1.428 376 Q HN 0.589 nan 8.270 nan 0.000 0.402 377 F N 2.378 122.384 119.950 0.094 0.000 2.467 377 F HA 0.650 5.088 4.527 -0.149 0.000 0.336 377 F C -1.553 174.277 175.800 0.050 0.000 1.123 377 F CA -1.373 56.565 58.000 -0.103 0.000 0.964 377 F CB 1.154 39.878 39.000 -0.460 0.000 1.136 377 F HN 0.585 nan 8.300 nan 0.000 0.447 378 I N 7.397 127.728 120.570 -0.398 0.000 2.389 378 I HA 0.291 4.371 4.170 -0.150 0.000 0.288 378 I C -1.512 174.302 176.117 -0.506 0.000 0.999 378 I CA -0.915 60.166 61.300 -0.364 0.000 1.129 378 I CB 1.520 39.430 38.000 -0.150 0.000 1.288 378 I HN 0.540 nan 8.210 nan 0.000 0.444 379 Y N 3.645 123.618 120.300 -0.546 0.000 2.545 379 Y HA 0.585 5.045 4.550 -0.149 0.000 0.348 379 Y C 0.784 176.642 175.900 -0.069 0.000 1.002 379 Y CA -1.124 56.760 58.100 -0.361 0.000 1.039 379 Y CB 2.384 40.612 38.460 -0.386 0.000 1.271 379 Y HN 0.511 nan 8.280 nan 0.000 0.467 380 G N 0.644 109.062 108.800 -0.637 0.000 2.838 380 G HA2 0.343 4.213 3.960 -0.150 0.000 0.210 380 G HA3 0.343 4.213 3.960 -0.150 0.000 0.210 380 G C 0.391 174.905 174.900 -0.644 0.000 1.153 380 G CA 0.537 45.256 45.100 -0.636 0.000 0.778 380 G HN 0.945 nan 8.290 nan 0.000 0.539 381 G N -0.299 107.976 108.800 -0.876 0.000 3.212 381 G HA2 0.512 4.383 3.960 -0.150 0.000 0.188 381 G HA3 0.512 4.383 3.960 -0.150 0.000 0.188 381 G C -1.000 173.914 174.900 0.023 0.000 1.254 381 G CA -0.695 44.161 45.100 -0.407 0.000 0.957 381 G HN 0.212 nan 8.290 nan 0.000 0.596 382 E N 0.488 120.795 120.200 0.178 0.000 2.180 382 E HA 0.409 4.669 4.350 -0.150 0.000 0.283 382 E C 0.851 177.709 176.600 0.430 0.000 1.061 382 E CA -0.167 56.380 56.400 0.246 0.000 0.861 382 E CB 1.604 31.390 29.700 0.143 0.000 1.056 382 E HN 0.461 nan 8.360 nan 0.000 0.407 383 A N 4.014 127.064 122.820 0.384 0.000 2.168 383 A HA -0.117 4.113 4.320 -0.150 0.000 0.215 383 A C 1.521 179.209 177.584 0.174 0.000 1.152 383 A CA 0.649 52.905 52.037 0.365 0.000 0.716 383 A CB -0.042 19.182 19.000 0.374 0.000 0.794 383 A HN 0.450 nan 8.150 nan 0.000 0.465 384 N N -0.803 117.987 118.700 0.149 0.000 2.521 384 N HA 0.025 4.675 4.740 -0.150 0.000 0.188 384 N C -0.038 175.532 175.510 0.099 0.000 1.146 384 N CA -0.097 52.994 53.050 0.069 0.000 0.893 384 N CB -0.414 38.106 38.487 0.055 0.000 0.975 384 N HN 0.466 nan 8.380 nan 0.000 0.451 385 F N 2.256 122.237 119.950 0.052 0.000 2.607 385 F HA -0.062 4.376 4.527 -0.149 0.000 0.374 385 F C 0.939 176.735 175.800 -0.006 0.000 1.104 385 F CA 0.124 58.160 58.000 0.060 0.000 1.296 385 F CB 0.426 39.532 39.000 0.177 0.000 1.085 385 F HN 0.074 nan 8.300 nan 0.000 0.584 386 D N 3.364 123.272 120.400 -0.820 0.000 2.955 386 D HA -0.366 4.185 4.640 -0.150 0.000 0.226 386 D C 0.439 176.516 176.300 -0.372 0.000 1.178 386 D CA 1.415 55.039 54.000 -0.627 0.000 0.808 386 D CB -1.338 39.119 40.800 -0.572 0.000 1.099 386 D HN 0.904 nan 8.370 nan 0.000 0.421 390 T N 1.829 116.298 114.554 -0.141 0.000 2.665 390 T HA -0.148 4.112 4.350 -0.150 0.000 0.268 390 T C 1.389 176.089 174.700 -0.001 0.000 1.035 390 T CA 1.986 64.076 62.100 -0.017 0.000 1.151 390 T CB -0.437 68.428 68.868 -0.004 0.000 0.862 390 T HN 0.295 nan 8.240 nan 0.000 0.438 391 F N 1.243 121.041 119.950 -0.253 0.000 2.134 391 F HA -0.073 4.366 4.527 -0.147 0.000 0.299 391 F C 1.727 177.513 175.800 -0.023 0.000 1.097 391 F CA 1.092 58.963 58.000 -0.215 0.000 1.264 391 F CB -0.449 38.308 39.000 -0.405 0.000 1.001 391 F HN 0.054 nan 8.300 nan 0.000 0.479 392 F N -0.366 119.448 119.950 -0.226 0.000 2.084 392 F HA -0.146 4.291 4.527 -0.150 0.000 0.296 392 F C 2.328 178.185 175.800 0.095 0.000 1.111 392 F CA 0.958 58.792 58.000 -0.277 0.000 1.224 392 F CB -1.723 36.841 39.000 -0.726 0.000 0.991 392 F HN -0.055 nan 8.300 nan 0.000 0.471 393 F N 0.523 120.578 119.950 0.175 0.000 2.269 393 F HA -0.011 4.426 4.527 -0.149 0.000 0.301 393 F C 2.590 178.428 175.800 0.064 0.000 1.082 393 F CA 0.934 59.016 58.000 0.136 0.000 1.360 393 F CB -1.635 37.429 39.000 0.106 0.000 1.041 393 F HN -0.018 nan 8.300 nan 0.000 0.512 394 G N -1.062 107.855 108.800 0.195 0.000 2.484 394 G HA2 -0.170 3.701 3.960 -0.150 0.000 0.218 394 G HA3 -0.170 3.701 3.960 -0.150 0.000 0.218 394 G C 0.936 175.839 174.900 0.006 0.000 1.130 394 G CA 0.343 45.484 45.100 0.069 0.000 0.784 394 G HN 0.226 nan 8.290 nan 0.000 0.543 395 N N -0.090 118.596 118.700 -0.023 0.000 2.610 395 N HA 0.274 4.924 4.740 -0.150 0.000 0.307 395 N C 0.957 176.478 175.510 0.019 0.000 1.813 395 N CA 0.512 53.519 53.050 -0.071 0.000 0.901 395 N CB 1.075 39.371 38.487 -0.318 0.000 1.354 395 N HN 0.298 nan 8.380 nan 0.000 0.491 396 G N 0.226 109.061 108.800 0.058 0.000 2.179 396 G HA2 -0.247 3.623 3.960 -0.150 0.000 0.220 396 G HA3 -0.247 3.623 3.960 -0.150 0.000 0.220 396 G C -0.249 174.619 174.900 -0.054 0.000 0.990 396 G CA -0.518 44.562 45.100 -0.034 0.000 0.646 396 G HN 0.270 nan 8.290 nan 0.000 0.517 397 F N 2.059 122.062 119.950 0.088 0.000 2.424 397 F HA 0.419 4.855 4.527 -0.151 0.000 0.356 397 F C 1.336 177.260 175.800 0.205 0.000 1.110 397 F CA -0.452 57.620 58.000 0.121 0.000 1.161 397 F CB 1.092 40.155 39.000 0.106 0.000 1.115 397 F HN -0.074 nan 8.300 nan 0.000 0.507 398 D N 1.108 121.612 120.400 0.172 0.000 2.149 398 D HA -0.119 4.431 4.640 -0.150 0.000 0.201 398 D C 0.597 177.064 176.300 0.279 0.000 0.972 398 D CA 1.243 55.309 54.000 0.109 0.000 0.835 398 D CB 0.267 41.006 40.800 -0.103 0.000 0.966 398 D HN 0.514 nan 8.370 nan 0.000 0.476 399 Q N 0.042 120.062 119.800 0.366 0.000 2.315 399 Q HA 0.490 4.740 4.340 -0.150 0.000 0.273 399 Q C -1.744 174.507 176.000 0.418 0.000 1.053 399 Q CA -0.500 55.557 55.803 0.424 0.000 0.817 399 Q CB 1.961 30.916 28.738 0.362 0.000 1.326 399 Q HN -0.045 nan 8.270 nan 0.000 0.423 400 I N 3.117 123.913 120.570 0.376 0.000 2.436 400 I HA 0.372 4.452 4.170 -0.150 0.000 0.289 400 I C -0.793 175.418 176.117 0.157 0.000 1.010 400 I CA -0.959 60.474 61.300 0.222 0.000 1.098 400 I CB 2.139 40.181 38.000 0.072 0.000 1.266 400 I HN 0.373 nan 8.210 nan 0.000 0.434 401 V N 6.882 126.835 119.914 0.065 0.000 2.370 401 V HA 0.388 4.418 4.120 -0.150 0.000 0.279 401 V C 0.046 176.155 176.094 0.024 0.000 1.029 401 V CA -0.358 61.940 62.300 -0.003 0.000 0.870 401 V CB 1.086 32.849 31.823 -0.100 0.000 0.984 401 V HN 0.855 nan 8.190 nan 0.000 0.451 402 E N 2.443 122.705 120.200 0.103 0.000 2.447 402 E HA 0.439 4.699 4.350 -0.150 0.000 0.258 402 E C 0.697 177.471 176.600 0.290 0.000 0.916 402 E CA -0.770 55.753 56.400 0.205 0.000 0.846 402 E CB 1.338 31.165 29.700 0.212 0.000 1.517 402 E HN 0.343 nan 8.360 nan 0.000 0.418 403 E N 0.723 121.039 120.200 0.193 0.000 2.070 403 E HA -0.256 4.004 4.350 -0.150 0.000 0.197 403 E C 1.763 178.486 176.600 0.205 0.000 1.004 403 E CA 2.117 58.598 56.400 0.135 0.000 0.805 403 E CB -0.106 29.573 29.700 -0.035 0.000 0.744 403 E HN 0.492 nan 8.360 nan 0.000 0.451 404 K N -0.237 120.243 120.400 0.133 0.000 2.585 404 K HA -0.105 4.125 4.320 -0.150 0.000 0.194 404 K C 0.611 177.266 176.600 0.091 0.000 1.037 404 K CA 1.570 57.915 56.287 0.096 0.000 0.964 404 K CB -0.176 32.368 32.500 0.074 0.000 0.787 404 K HN 0.140 nan 8.250 nan 0.000 0.488 405 N N -0.656 118.108 118.700 0.106 0.000 2.205 405 N HA 0.070 4.720 4.740 -0.150 0.000 0.201 405 N C -0.950 174.488 175.510 -0.119 0.000 1.128 405 N CA -0.340 52.696 53.050 -0.024 0.000 0.867 405 N CB 0.337 38.764 38.487 -0.099 0.000 0.996 405 N HN 0.124 nan 8.380 nan 0.000 0.503 406 Y N 0.687 120.973 120.300 -0.024 0.000 2.350 406 Y HA 0.117 4.577 4.550 -0.150 0.000 0.340 406 Y C 1.875 177.764 175.900 -0.018 0.000 1.006 406 Y CA -0.582 57.503 58.100 -0.026 0.000 1.166 406 Y CB 1.030 39.468 38.460 -0.036 0.000 1.168 406 Y HN 0.074 nan 8.280 nan 0.000 0.502 407 T N -1.542 113.062 114.554 0.083 0.000 2.809 407 T HA -0.078 4.182 4.350 -0.150 0.000 0.260 407 T C 0.741 175.478 174.700 0.060 0.000 1.039 407 T CA 0.935 63.066 62.100 0.052 0.000 1.141 407 T CB 0.077 68.957 68.868 0.021 0.000 0.869 407 T HN 0.530 nan 8.240 nan 0.000 0.437 408 N N 2.114 120.860 118.700 0.077 0.000 2.697 408 N HA 0.269 4.920 4.740 -0.150 0.000 0.253 408 N C -2.956 172.600 175.510 0.076 0.000 1.604 408 N CA -0.784 52.301 53.050 0.059 0.000 0.772 408 N CB 1.393 39.906 38.487 0.043 0.000 1.267 408 N HN 0.370 nan 8.380 nan 0.000 0.510 409 P HA 0.185 nan 4.420 nan 0.000 0.271 409 P C 1.119 178.460 177.300 0.068 0.000 1.218 409 P CA -0.104 63.043 63.100 0.078 0.000 0.780 409 P CB 1.045 32.744 31.700 -0.002 0.000 0.901 410 G N 1.269 110.137 108.800 0.114 0.000 2.402 410 G HA2 -0.111 3.759 3.960 -0.150 0.000 0.216 410 G HA3 -0.111 3.759 3.960 -0.150 0.000 0.216 410 G C -0.133 174.876 174.900 0.183 0.000 1.162 410 G CA 0.403 45.589 45.100 0.143 0.000 0.777 410 G HN 0.534 nan 8.290 nan 0.000 0.539 411 F N 0.039 119.991 119.950 0.002 0.000 2.574 411 F HA 0.587 5.024 4.527 -0.150 0.000 0.313 411 F C -1.215 174.548 175.800 -0.061 0.000 1.130 411 F CA -1.049 56.935 58.000 -0.027 0.000 0.936 411 F CB 2.171 41.158 39.000 -0.021 0.000 1.219 411 F HN -0.120 nan 8.300 nan 0.000 0.445 412 V N 5.485 125.009 119.914 -0.649 0.000 2.495 412 V HA 0.859 4.890 4.120 -0.150 0.000 0.298 412 V C 0.169 175.868 176.094 -0.659 0.000 1.031 412 V CA -0.246 61.776 62.300 -0.462 0.000 0.871 412 V CB 1.110 32.742 31.823 -0.318 0.000 0.988 412 V HN 0.983 nan 8.190 nan 0.000 0.432 413 G N 2.031 110.681 108.800 -0.250 0.000 3.175 413 G HA2 0.463 4.334 3.960 -0.150 0.000 0.255 413 G HA3 0.463 4.334 3.960 -0.150 0.000 0.255 413 G C 0.752 175.586 174.900 -0.110 0.000 1.352 413 G CA 0.136 45.177 45.100 -0.099 0.000 1.037 413 G HN 0.539 nan 8.290 nan 0.000 0.556 414 S N -0.944 114.702 115.700 -0.089 0.000 2.400 414 S HA -0.108 4.272 4.470 -0.150 0.000 0.232 414 S C 1.298 175.598 174.600 -0.500 0.000 1.025 414 S CA 1.416 59.432 58.200 -0.306 0.000 0.993 414 S CB -0.212 62.767 63.200 -0.369 0.000 0.808 414 S HN 0.551 nan 8.310 nan 0.000 0.478 415 W N 1.594 122.765 121.300 -0.216 0.000 3.239 415 W HA 0.505 5.076 4.660 -0.149 0.000 0.348 415 W C 1.249 177.565 176.519 -0.338 0.000 1.183 415 W CA 0.443 57.598 57.345 -0.317 0.000 1.819 415 W CB -0.191 29.078 29.460 -0.318 0.000 1.091 415 W HN 0.456 nan 8.180 nan 0.000 0.629 416 G N 0.091 108.802 108.800 -0.148 0.000 2.384 416 G HA2 -0.059 3.811 3.960 -0.150 0.000 0.204 416 G HA3 -0.059 3.811 3.960 -0.150 0.000 0.204 416 G C -0.381 174.391 174.900 -0.213 0.000 1.237 416 G CA -0.723 44.236 45.100 -0.236 0.000 1.060 416 G HN 0.459 nan 8.290 nan 0.000 0.514 417 V N -0.281 119.427 119.914 -0.344 0.000 2.963 417 V HA 0.635 4.665 4.120 -0.150 0.000 0.306 417 V C 1.239 177.257 176.094 -0.127 0.000 1.077 417 V CA 0.568 62.687 62.300 -0.300 0.000 1.124 417 V CB 0.926 32.376 31.823 -0.622 0.000 0.987 417 V HN 2.449 nan 8.190 nan 0.000 0.487 418 S N 1.833 117.578 115.700 0.074 0.000 2.576 418 S HA 0.079 4.459 4.470 -0.150 0.000 0.272 418 S C 0.630 175.307 174.600 0.127 0.000 1.352 418 S CA 0.310 58.629 58.200 0.198 0.000 1.021 418 S CB 0.624 64.011 63.200 0.312 0.000 0.887 418 S HN 0.837 nan 8.310 nan 0.000 0.542 419 D N 0.666 121.206 120.400 0.234 0.000 2.221 419 D HA -0.119 4.431 4.640 -0.150 0.000 0.204 419 D C 1.690 178.027 176.300 0.061 0.000 0.982 419 D CA 1.494 55.509 54.000 0.024 0.000 0.857 419 D CB -0.304 40.519 40.800 0.039 0.000 0.934 419 D HN 0.879 nan 8.370 nan 0.000 0.475 420 E N 0.509 120.865 120.200 0.261 0.000 2.072 420 E HA -0.163 4.097 4.350 -0.150 0.000 0.191 420 E C 1.283 178.011 176.600 0.213 0.000 0.985 420 E CA 0.996 57.554 56.400 0.263 0.000 0.801 420 E CB 0.226 30.131 29.700 0.341 0.000 0.750 420 E HN 0.149 nan 8.360 nan 0.000 0.452 421 D N 0.716 121.221 120.400 0.174 0.000 2.117 421 D HA -0.179 4.371 4.640 -0.150 0.000 0.197 421 D C 2.136 178.550 176.300 0.190 0.000 0.987 421 D CA 0.726 54.818 54.000 0.154 0.000 0.829 421 D CB -0.254 40.580 40.800 0.056 0.000 0.961 421 D HN 0.208 nan 8.370 nan 0.000 0.460 422 L N 0.329 121.562 121.223 0.016 0.000 1.990 422 L HA -0.251 4.000 4.340 -0.150 0.000 0.213 422 L C 2.236 179.073 176.870 -0.054 0.000 1.072 422 L CA 1.669 56.482 54.840 -0.044 0.000 0.755 422 L CB -0.698 41.160 42.059 -0.336 0.000 0.889 422 L HN -0.031 nan 8.230 nan 0.000 0.432 423 Y N 0.090 120.423 120.300 0.054 0.000 2.263 423 Y HA -0.136 4.324 4.550 -0.150 0.000 0.292 423 Y C 2.451 178.444 175.900 0.155 0.000 1.130 423 Y CA 1.513 59.651 58.100 0.063 0.000 1.179 423 Y CB -1.094 37.433 38.460 0.112 0.000 0.998 423 Y HN 0.382 nan 8.280 nan 0.000 0.532 424 N N -0.066 118.794 118.700 0.267 0.000 2.061 424 N HA -0.262 4.388 4.740 -0.150 0.000 0.193 424 N C 1.814 177.372 175.510 0.080 0.000 1.030 424 N CA 1.501 54.653 53.050 0.170 0.000 0.856 424 N CB -0.178 38.400 38.487 0.150 0.000 1.023 424 N HN 0.099 nan 8.380 nan 0.000 0.424 425 K N 1.256 121.685 120.400 0.048 0.000 2.057 425 K HA 0.004 4.234 4.320 -0.150 0.000 0.207 425 K C 1.843 178.297 176.600 -0.244 0.000 1.049 425 K CA 1.169 57.382 56.287 -0.123 0.000 0.931 425 K CB -0.402 31.962 32.500 -0.225 0.000 0.714 425 K HN 0.170 nan 8.250 nan 0.000 0.440 426 A N 0.778 123.453 122.820 -0.241 0.000 1.865 426 A HA -0.237 3.993 4.320 -0.150 0.000 0.217 426 A C 2.055 179.108 177.584 -0.883 0.000 1.191 426 A CA 2.309 53.959 52.037 -0.645 0.000 0.623 426 A CB -1.091 17.671 19.000 -0.396 0.000 0.826 426 A HN 0.583 nan 8.150 nan 0.000 0.444 427 D N -0.821 119.518 120.400 -0.101 0.000 2.144 427 D HA -0.209 4.341 4.640 -0.150 0.000 0.199 427 D C 1.914 178.197 176.300 -0.028 0.000 0.984 427 D CA 1.601 55.659 54.000 0.097 0.000 0.834 427 D CB -0.200 40.734 40.800 0.223 0.000 0.955 427 D HN 0.638 nan 8.370 nan 0.000 0.465 428 E N -0.248 119.897 120.200 -0.092 0.000 2.051 428 E HA -0.235 4.025 4.350 -0.150 0.000 0.192 428 E C 1.884 178.386 176.600 -0.164 0.000 0.991 428 E CA 1.050 57.398 56.400 -0.088 0.000 0.799 428 E CB 0.020 29.663 29.700 -0.096 0.000 0.748 428 E HN 0.235 nan 8.360 nan 0.000 0.449 429 E N -0.075 119.936 120.200 -0.315 0.000 2.110 429 E HA -0.162 4.099 4.350 -0.150 0.000 0.193 429 E C 1.902 178.323 176.600 -0.298 0.000 0.988 429 E CA 0.833 57.040 56.400 -0.321 0.000 0.804 429 E CB -0.241 29.229 29.700 -0.383 0.000 0.745 429 E HN 0.359 nan 8.360 nan 0.000 0.458 430 F N 1.440 121.136 119.950 -0.425 0.000 2.259 430 F HA -0.035 4.402 4.527 -0.150 0.000 0.298 430 F C 2.303 177.861 175.800 -0.404 0.000 1.088 430 F CA 0.516 58.038 58.000 -0.797 0.000 1.358 430 F CB -0.671 37.571 39.000 -1.262 0.000 1.040 430 F HN -0.014 nan 8.300 nan 0.000 0.505 431 E N 0.265 120.517 120.200 0.088 0.000 2.072 431 E HA -0.176 4.084 4.350 -0.150 0.000 0.191 431 E C 2.402 179.047 176.600 0.075 0.000 0.985 431 E CA 0.570 57.099 56.400 0.215 0.000 0.801 431 E CB -0.392 29.429 29.700 0.201 0.000 0.750 431 E HN 0.352 nan 8.360 nan 0.000 0.452 432 R N 0.735 121.223 120.500 -0.021 0.000 2.083 432 R HA -0.107 4.143 4.340 -0.150 0.000 0.237 432 R C 2.541 178.793 176.300 -0.079 0.000 1.137 432 R CA 1.106 57.174 56.100 -0.054 0.000 0.951 432 R CB -0.269 29.976 30.300 -0.092 0.000 0.851 432 R HN 0.129 nan 8.270 nan 0.000 0.434 433 L N 0.610 121.730 121.223 -0.172 0.000 2.093 433 L HA -0.120 4.130 4.340 -0.150 0.000 0.208 433 L C 2.636 179.514 176.870 0.013 0.000 1.085 433 L CA 1.383 56.110 54.840 -0.189 0.000 0.755 433 L CB -0.408 41.368 42.059 -0.472 0.000 0.904 433 L HN 0.362 nan 8.230 nan 0.000 0.435 434 S N -0.575 115.183 115.700 0.096 0.000 2.442 434 S HA -0.133 4.248 4.470 -0.150 0.000 0.236 434 S C 1.841 176.529 174.600 0.146 0.000 1.007 434 S CA 0.663 59.010 58.200 0.244 0.000 0.965 434 S CB -0.167 63.252 63.200 0.365 0.000 0.773 434 S HN 0.272 nan 8.310 nan 0.000 0.504 435 K N 1.610 122.063 120.400 0.089 0.000 2.432 435 K HA 0.237 4.467 4.320 -0.150 0.000 0.196 435 K C 1.325 177.950 176.600 0.041 0.000 1.038 435 K CA 0.624 56.948 56.287 0.060 0.000 0.986 435 K CB -0.927 31.597 32.500 0.040 0.000 0.782 435 K HN 0.509 nan 8.250 nan 0.000 0.485 436 G N 0.916 109.737 108.800 0.035 0.000 2.508 436 G HA2 0.067 3.937 3.960 -0.150 0.000 0.278 436 G HA3 0.067 3.937 3.960 -0.150 0.000 0.278 436 G C 0.065 174.986 174.900 0.035 0.000 1.389 436 G CA -0.349 44.763 45.100 0.020 0.000 1.050 436 G HN -0.006 nan 8.290 nan 0.000 0.522 437 D N -0.968 119.447 120.400 0.024 0.000 2.423 437 D HA 0.089 4.639 4.640 -0.150 0.000 0.208 437 D C 0.449 176.752 176.300 0.005 0.000 1.068 437 D CA 0.433 54.444 54.000 0.018 0.000 0.860 437 D CB 0.744 41.551 40.800 0.013 0.000 0.992 437 D HN 0.231 nan 8.370 nan 0.000 0.504 438 K N 2.518 122.929 120.400 0.019 0.000 2.172 438 K HA 0.305 4.535 4.320 -0.150 0.000 0.276 438 K C -2.317 174.260 176.600 -0.038 0.000 1.013 438 K CA -1.562 54.720 56.287 -0.009 0.000 0.913 438 K CB 1.409 33.948 32.500 0.065 0.000 1.055 438 K HN -0.067 nan 8.250 nan 0.000 0.461 439 P HA 0.020 nan 4.420 nan 0.000 0.271 439 P C -0.914 176.260 177.300 -0.211 0.000 1.233 439 P CA -0.126 62.728 63.100 -0.409 0.000 0.789 439 P CB 0.296 31.440 31.700 -0.928 0.000 0.951 440 F N -0.981 118.932 119.950 -0.062 0.000 2.563 440 F HA 0.711 5.148 4.527 -0.150 0.000 0.316 440 F C -1.372 174.639 175.800 0.351 0.000 1.076 440 F CA -1.670 56.439 58.000 0.182 0.000 0.921 440 F CB 1.277 40.361 39.000 0.140 0.000 1.209 440 F HN 0.118 nan 8.300 nan 0.000 0.462 441 F N 2.431 122.612 119.950 0.385 0.000 2.449 441 F HA 0.705 5.141 4.527 -0.151 0.000 0.342 441 F C -0.942 174.994 175.800 0.226 0.000 1.127 441 F CA -0.949 57.152 58.000 0.168 0.000 0.975 441 F CB 1.551 40.527 39.000 -0.039 0.000 1.146 441 F HN 0.672 nan 8.300 nan 0.000 0.444 442 S N 6.797 122.291 115.700 -0.343 0.000 2.561 442 S HA 0.659 5.039 4.470 -0.150 0.000 0.303 442 S C -1.777 172.616 174.600 -0.345 0.000 1.110 442 S CA -0.621 57.448 58.200 -0.218 0.000 1.034 442 S CB 1.015 64.379 63.200 0.273 0.000 1.010 442 S HN 0.750 nan 8.310 nan 0.000 0.482 443 L N 6.990 128.081 121.223 -0.220 0.000 2.262 443 L HA 0.667 4.917 4.340 -0.150 0.000 0.288 443 L C -1.137 175.861 176.870 0.213 0.000 1.035 443 L CA -0.200 54.663 54.840 0.038 0.000 0.820 443 L CB 1.005 43.125 42.059 0.101 0.000 1.204 443 L HN 0.449 nan 8.230 nan 0.000 0.424 444 V N 5.906 125.949 119.914 0.216 0.000 2.435 444 V HA 0.470 4.500 4.120 -0.150 0.000 0.290 444 V C -0.690 175.600 176.094 0.327 0.000 1.030 444 V CA -0.510 61.899 62.300 0.182 0.000 0.881 444 V CB 1.369 33.276 31.823 0.139 0.000 0.983 444 V HN 0.611 nan 8.190 nan 0.000 0.445 445 F N 4.399 124.431 119.950 0.136 0.000 2.539 445 F HA 0.560 4.997 4.527 -0.150 0.000 0.328 445 F C 0.489 176.410 175.800 0.202 0.000 1.148 445 F CA -1.091 57.064 58.000 0.259 0.000 0.940 445 F CB 1.595 40.889 39.000 0.491 0.000 1.194 445 F HN 0.680 nan 8.300 nan 0.000 0.438 446 T N 1.142 115.757 114.554 0.101 0.000 2.813 446 T HA 0.448 4.708 4.350 -0.150 0.000 0.297 446 T C 0.659 175.164 174.700 -0.325 0.000 1.036 446 T CA 0.259 62.270 62.100 -0.149 0.000 1.044 446 T CB 1.168 69.999 68.868 -0.060 0.000 0.993 446 T HN 0.777 nan 8.240 nan 0.000 0.535 447 S N -1.386 114.182 115.700 -0.220 0.000 2.760 447 S HA 0.140 4.521 4.470 -0.150 0.000 0.263 447 S C 1.658 176.253 174.600 -0.010 0.000 1.007 447 S CA 0.021 58.147 58.200 -0.123 0.000 1.358 447 S CB -0.418 62.698 63.200 -0.141 0.000 1.228 447 S HN 0.549 nan 8.310 nan 0.000 0.684 448 S N 2.888 118.585 115.700 -0.005 0.000 2.387 448 S HA -0.052 4.328 4.470 -0.150 0.000 0.230 448 S C 1.074 175.691 174.600 0.029 0.000 1.035 448 S CA 1.536 59.784 58.200 0.080 0.000 1.014 448 S CB -0.583 62.736 63.200 0.197 0.000 0.836 448 S HN 0.680 nan 8.310 nan 0.000 0.466 449 N N 1.653 120.293 118.700 -0.101 0.000 3.178 449 N HA 0.113 4.764 4.740 -0.150 0.000 0.300 449 N C -1.060 174.213 175.510 -0.395 0.000 1.242 449 N CA 0.163 53.124 53.050 -0.148 0.000 1.192 449 N CB -0.511 37.839 38.487 -0.229 0.000 1.463 449 N HN 0.379 nan 8.380 nan 0.000 0.539 450 H N -1.424 117.456 119.070 -0.317 0.000 2.930 450 H HA 0.282 4.748 4.556 -0.150 0.000 0.371 450 H C -0.518 174.322 175.328 -0.813 0.000 1.169 450 H CA -0.823 54.818 56.048 -0.679 0.000 1.157 450 H CB 1.429 30.143 29.762 -1.747 0.000 1.789 450 H HN 0.142 nan 8.280 nan 0.000 0.547 451 S N 2.391 117.586 115.700 -0.842 0.000 2.549 451 S HA 0.035 4.416 4.470 -0.150 0.000 0.286 451 S C -1.611 172.919 174.600 -0.116 0.000 1.314 451 S CA -0.913 56.722 58.200 -0.941 0.000 1.062 451 S CB 0.352 63.295 63.200 -0.428 0.000 0.865 451 S HN 0.586 nan 8.310 nan 0.000 0.498 452 P HA 0.185 nan 4.420 nan 0.000 0.256 452 P C -0.815 176.469 177.300 -0.026 0.000 1.384 452 P CA -0.123 62.896 63.100 -0.136 0.000 0.879 452 P CB -0.548 31.170 31.700 0.029 0.000 1.403 453 Y N -1.708 118.691 120.300 0.165 0.000 3.380 453 Y HA -0.192 4.267 4.550 -0.151 0.000 0.211 453 Y C 0.043 176.063 175.900 0.201 0.000 1.394 453 Y CA -0.336 57.849 58.100 0.142 0.000 1.479 453 Y CB -3.219 35.296 38.460 0.092 0.000 1.483 453 Y HN 0.190 nan 8.280 nan 0.000 0.566 454 E N 1.001 121.377 120.200 0.293 0.000 2.290 454 E HA 0.439 4.700 4.350 -0.150 0.000 0.277 454 E C -0.112 176.592 176.600 0.173 0.000 1.035 454 E CA -0.170 56.391 56.400 0.269 0.000 0.873 454 E CB 0.634 30.555 29.700 0.369 0.000 1.029 454 E HN 0.400 nan 8.360 nan 0.000 0.419 455 Y N 0.654 120.745 120.300 -0.348 0.000 2.624 455 Y HA 0.534 4.994 4.550 -0.149 0.000 0.334 455 Y C -3.078 172.074 175.900 -1.246 0.000 1.155 455 Y CA -3.218 54.237 58.100 -1.073 0.000 1.046 455 Y CB 0.626 38.449 38.460 -1.062 0.000 1.316 455 Y HN 0.269 nan 8.280 nan 0.000 0.457 456 P HA 0.124 nan 4.420 nan 0.000 0.274 456 P C -0.667 176.422 177.300 -0.352 0.000 1.231 456 P CA -0.040 62.554 63.100 -0.844 0.000 0.790 456 P CB 1.129 32.554 31.700 -0.458 0.000 0.951 457 E N 0.587 120.629 120.200 -0.263 0.000 2.409 457 E HA 0.239 4.499 4.350 -0.150 0.000 0.257 457 E C 1.340 177.905 176.600 -0.059 0.000 1.150 457 E CA 0.385 56.699 56.400 -0.143 0.000 0.942 457 E CB -0.194 29.389 29.700 -0.195 0.000 0.979 457 E HN 0.821 nan 8.360 nan 0.000 0.447 458 G N 1.033 109.818 108.800 -0.024 0.000 2.159 458 G HA2 -0.288 3.582 3.960 -0.150 0.000 0.256 458 G HA3 -0.288 3.582 3.960 -0.150 0.000 0.256 458 G C 0.845 175.704 174.900 -0.069 0.000 0.977 458 G CA 0.625 45.708 45.100 -0.028 0.000 0.652 458 G HN 0.383 nan 8.290 nan 0.000 0.531 459 K N -0.321 120.008 120.400 -0.117 0.000 2.244 459 K HA 0.362 4.592 4.320 -0.150 0.000 0.200 459 K C 1.519 177.919 176.600 -0.334 0.000 1.052 459 K CA 1.259 57.296 56.287 -0.416 0.000 0.980 459 K CB 0.420 32.559 32.500 -0.602 0.000 0.838 459 K HN 0.820 nan 8.250 nan 0.000 0.481 460 I N -1.276 119.237 120.570 -0.094 0.000 2.934 460 I HA 0.366 4.446 4.170 -0.150 0.000 0.306 460 I C -0.698 175.442 176.117 0.038 0.000 1.110 460 I CA -1.141 60.149 61.300 -0.017 0.000 1.019 460 I CB 2.471 40.478 38.000 0.011 0.000 1.227 460 I HN -0.135 nan 8.210 nan 0.000 0.434 461 E N 3.710 123.936 120.200 0.043 0.000 2.152 461 E HA 0.187 4.447 4.350 -0.150 0.000 0.285 461 E C -0.728 175.918 176.600 0.076 0.000 1.043 461 E CA -0.484 55.950 56.400 0.056 0.000 0.839 461 E CB 0.792 30.520 29.700 0.047 0.000 1.069 461 E HN 0.590 nan 8.360 nan 0.000 0.399 462 Q N 3.221 123.075 119.800 0.091 0.000 2.349 462 Q HA -0.117 4.133 4.340 -0.150 0.000 0.287 462 Q C -0.010 176.058 176.000 0.113 0.000 1.044 462 Q CA 0.352 56.218 55.803 0.105 0.000 0.918 462 Q CB 0.540 29.346 28.738 0.115 0.000 1.242 462 Q HN 0.735 nan 8.270 nan 0.000 0.405 463 Y N 2.038 122.336 120.300 -0.003 0.000 2.262 463 Y HA -0.038 4.422 4.550 -0.149 0.000 0.295 463 Y C 0.231 176.133 175.900 0.003 0.000 1.121 463 Y CA 0.756 58.855 58.100 -0.002 0.000 1.144 463 Y CB 0.729 39.182 38.460 -0.012 0.000 1.043 463 Y HN 0.560 nan 8.280 nan 0.000 0.528 464 D N -0.060 120.413 120.400 0.121 0.000 2.256 464 D HA 0.073 4.623 4.640 -0.150 0.000 0.250 464 D C 1.007 177.319 176.300 0.020 0.000 1.093 464 D CA 0.146 54.162 54.000 0.026 0.000 0.882 464 D CB 1.986 42.833 40.800 0.079 0.000 1.185 464 D HN 0.172 nan 8.370 nan 0.000 0.437 465 S N 1.171 116.866 115.700 -0.008 0.000 2.380 465 S HA -0.182 4.199 4.470 -0.150 0.000 0.229 465 S C 1.061 175.690 174.600 0.048 0.000 1.043 465 S CA 1.774 59.981 58.200 0.012 0.000 1.038 465 S CB -0.158 63.041 63.200 -0.001 0.000 0.872 465 S HN 0.705 nan 8.310 nan 0.000 0.456 466 E N 1.147 121.381 120.200 0.056 0.000 2.316 466 E HA 0.306 4.566 4.350 -0.150 0.000 0.275 466 E C -0.196 176.475 176.600 0.119 0.000 1.029 466 E CA -0.343 56.107 56.400 0.084 0.000 0.871 466 E CB -0.180 29.566 29.700 0.076 0.000 1.022 466 E HN 0.570 nan 8.360 nan 0.000 0.418 470 R N 1.495 121.273 120.500 -1.202 0.000 2.080 470 R HA -0.062 4.188 4.340 -0.150 0.000 0.236 470 R C 1.863 177.769 176.300 -0.658 0.000 1.137 470 R CA 2.816 58.216 56.100 -1.167 0.000 0.943 470 R CB -1.254 28.660 30.300 -0.644 0.000 0.846 470 R HN 0.776 nan 8.270 nan 0.000 0.431 471 N N -0.276 118.192 118.700 -0.385 0.000 2.104 471 N HA -0.144 4.506 4.740 -0.150 0.000 0.190 471 N C 1.240 176.583 175.510 -0.277 0.000 1.024 471 N CA 1.322 54.211 53.050 -0.268 0.000 0.853 471 N CB -0.194 38.265 38.487 -0.048 0.000 1.008 471 N HN 0.298 nan 8.380 nan 0.000 0.424 472 N N 0.832 119.383 118.700 -0.248 0.000 2.270 472 N HA -0.025 4.625 4.740 -0.150 0.000 0.181 472 N C 1.601 176.760 175.510 -0.585 0.000 1.016 472 N CA 0.793 53.665 53.050 -0.297 0.000 0.870 472 N CB -0.354 38.045 38.487 -0.148 0.000 0.979 472 N HN 0.228 nan 8.380 nan 0.000 0.431 473 A N 0.580 123.091 122.820 -0.515 0.000 1.930 473 A HA -0.059 4.171 4.320 -0.150 0.000 0.217 473 A C 2.464 179.857 177.584 -0.317 0.000 1.175 473 A CA 1.120 52.901 52.037 -0.428 0.000 0.627 473 A CB -0.713 18.198 19.000 -0.147 0.000 0.815 473 A HN 0.086 nan 8.150 nan 0.000 0.443 474 V N 0.123 119.811 119.914 -0.376 0.000 2.261 474 V HA -0.276 3.754 4.120 -0.150 0.000 0.246 474 V C 2.552 178.511 176.094 -0.224 0.000 1.047 474 V CA 2.455 64.554 62.300 -0.335 0.000 1.015 474 V CB -0.615 30.912 31.823 -0.493 0.000 0.642 474 V HN 0.683 nan 8.190 nan 0.000 0.446 475 K N -0.931 119.332 120.400 -0.229 0.000 2.057 475 K HA -0.253 3.977 4.320 -0.150 0.000 0.207 475 K C 2.234 178.764 176.600 -0.117 0.000 1.049 475 K CA 1.948 58.147 56.287 -0.146 0.000 0.931 475 K CB -0.392 32.039 32.500 -0.115 0.000 0.714 475 K HN 0.543 nan 8.250 nan 0.000 0.440 476 Y N 0.775 120.878 120.300 -0.327 0.000 2.165 476 Y HA -0.240 4.220 4.550 -0.150 0.000 0.286 476 Y C 2.471 178.371 175.900 -0.001 0.000 1.155 476 Y CA 2.014 59.966 58.100 -0.247 0.000 1.164 476 Y CB -0.670 37.431 38.460 -0.598 0.000 0.978 476 Y HN 0.065 nan 8.280 nan 0.000 0.513 477 S N -0.537 115.051 115.700 -0.187 0.000 2.382 477 S HA -0.226 4.154 4.470 -0.150 0.000 0.228 477 S C 1.783 176.323 174.600 -0.100 0.000 1.027 477 S CA 1.705 59.819 58.200 -0.144 0.000 0.991 477 S CB -0.673 62.503 63.200 -0.040 0.000 0.823 477 S HN 0.770 nan 8.310 nan 0.000 0.469 478 D N -0.801 119.547 120.400 -0.087 0.000 2.144 478 D HA -0.170 4.380 4.640 -0.150 0.000 0.200 478 D C 1.826 178.091 176.300 -0.059 0.000 0.978 478 D CA 1.250 55.221 54.000 -0.050 0.000 0.833 478 D CB -0.355 40.421 40.800 -0.040 0.000 0.961 478 D HN 0.624 nan 8.370 nan 0.000 0.470 479 Y N 0.619 120.806 120.300 -0.187 0.000 2.207 479 Y HA -0.152 4.307 4.550 -0.150 0.000 0.287 479 Y C 2.008 177.803 175.900 -0.176 0.000 1.156 479 Y CA 1.860 59.859 58.100 -0.168 0.000 1.182 479 Y CB -0.568 37.787 38.460 -0.175 0.000 0.979 479 Y HN 0.037 nan 8.280 nan 0.000 0.521 480 A N 0.532 123.089 122.820 -0.439 0.000 1.898 480 A HA -0.141 4.089 4.320 -0.150 0.000 0.216 480 A C 2.190 179.627 177.584 -0.245 0.000 1.181 480 A CA 1.569 53.395 52.037 -0.352 0.000 0.620 480 A CB -1.208 17.742 19.000 -0.084 0.000 0.819 480 A HN 0.575 nan 8.150 nan 0.000 0.442 481 L N 0.258 121.348 121.223 -0.221 0.000 2.042 481 L HA -0.050 4.200 4.340 -0.150 0.000 0.210 481 L C 2.398 179.181 176.870 -0.146 0.000 1.076 481 L CA 2.330 56.946 54.840 -0.372 0.000 0.749 481 L CB -1.015 40.992 42.059 -0.087 0.000 0.893 481 L HN 0.311 nan 8.230 nan 0.000 0.432 482 G N -1.543 107.173 108.800 -0.139 0.000 2.476 482 G HA2 -0.373 3.497 3.960 -0.150 0.000 0.218 482 G HA3 -0.373 3.497 3.960 -0.150 0.000 0.218 482 G C 1.549 176.365 174.900 -0.141 0.000 1.164 482 G CA 1.572 46.611 45.100 -0.101 0.000 0.768 482 G HN 0.544 nan 8.290 nan 0.000 0.560 483 T N -1.520 112.863 114.554 -0.285 0.000 2.833 483 T HA -0.139 4.121 4.350 -0.150 0.000 0.269 483 T C 2.111 176.738 174.700 -0.123 0.000 1.054 483 T CA 1.390 63.356 62.100 -0.223 0.000 1.135 483 T CB -0.369 68.329 68.868 -0.282 0.000 0.869 483 T HN 0.171 nan 8.240 nan 0.000 0.466 484 F N 1.289 121.061 119.950 -0.297 0.000 2.102 484 F HA 0.123 4.561 4.527 -0.149 0.000 0.298 484 F C 1.738 177.364 175.800 -0.290 0.000 1.105 484 F CA 0.658 58.468 58.000 -0.318 0.000 1.239 484 F CB -0.583 38.016 39.000 -0.668 0.000 0.991 484 F HN 0.137 nan 8.300 nan 0.000 0.474 485 F N 0.802 120.595 119.950 -0.261 0.000 2.365 485 F HA -0.132 4.305 4.527 -0.150 0.000 0.300 485 F C 2.204 177.775 175.800 -0.381 0.000 1.090 485 F CA 1.259 59.055 58.000 -0.340 0.000 1.408 485 F CB -0.644 38.252 39.000 -0.173 0.000 1.060 485 F HN -0.020 nan 8.300 nan 0.000 0.534 486 D N 0.253 120.558 120.400 -0.157 0.000 2.144 486 D HA -0.137 4.413 4.640 -0.150 0.000 0.199 486 D C 2.071 178.226 176.300 -0.243 0.000 0.984 486 D CA 1.222 55.114 54.000 -0.181 0.000 0.834 486 D CB -0.165 40.558 40.800 -0.129 0.000 0.955 486 D HN 0.284 nan 8.370 nan 0.000 0.465 487 K N 0.642 120.873 120.400 -0.282 0.000 2.044 487 K HA 0.081 4.311 4.320 -0.150 0.000 0.204 487 K C 2.213 178.589 176.600 -0.374 0.000 1.049 487 K CA 0.882 57.007 56.287 -0.271 0.000 0.945 487 K CB -0.062 32.318 32.500 -0.199 0.000 0.724 487 K HN -0.025 nan 8.250 nan 0.000 0.440 488 A N 2.264 124.738 122.820 -0.577 0.000 1.917 488 A HA -0.229 4.001 4.320 -0.150 0.000 0.219 488 A C 1.909 179.231 177.584 -0.436 0.000 1.182 488 A CA 1.691 53.421 52.037 -0.511 0.000 0.633 488 A CB -0.382 18.176 19.000 -0.736 0.000 0.819 488 A HN 0.205 nan 8.150 nan 0.000 0.448 489 K N -0.596 119.391 120.400 -0.688 0.000 2.211 489 K HA -0.055 4.176 4.320 -0.150 0.000 0.203 489 K C 1.175 177.370 176.600 -0.676 0.000 1.050 489 K CA 1.243 56.864 56.287 -1.111 0.000 0.945 489 K CB -0.040 31.920 32.500 -0.901 0.000 0.732 489 K HN 0.396 nan 8.250 nan 0.000 0.451 490 K N 0.713 120.862 120.400 -0.419 0.000 2.373 490 K HA 0.057 4.287 4.320 -0.150 0.000 0.202 490 K C 0.394 176.874 176.600 -0.200 0.000 1.025 490 K CA -0.105 56.023 56.287 -0.265 0.000 1.115 490 K CB 0.968 33.347 32.500 -0.202 0.000 0.858 490 K HN 0.063 nan 8.250 nan 0.000 0.525 491 S N -0.775 114.767 115.700 -0.264 0.000 2.713 491 S HA 0.199 4.579 4.470 -0.150 0.000 0.277 491 S C 1.048 175.560 174.600 -0.148 0.000 1.168 491 S CA -0.637 57.398 58.200 -0.275 0.000 0.994 491 S CB 1.677 64.430 63.200 -0.746 0.000 1.054 491 S HN -0.013 nan 8.310 nan 0.000 0.555 492 S N 0.087 115.770 115.700 -0.028 0.000 2.522 492 S HA 0.047 4.427 4.470 -0.150 0.000 0.227 492 S C 0.947 175.669 174.600 0.203 0.000 0.986 492 S CA 0.641 58.907 58.200 0.111 0.000 0.929 492 S CB -0.648 62.658 63.200 0.176 0.000 0.769 492 S HN 0.854 nan 8.310 nan 0.000 0.529 493 Y N -2.589 117.882 120.300 0.285 0.000 2.444 493 Y HA 0.392 4.852 4.550 -0.150 0.000 0.249 493 Y C 1.738 177.826 175.900 0.313 0.000 1.134 493 Y CA -1.200 57.084 58.100 0.308 0.000 1.261 493 Y CB -0.664 38.059 38.460 0.439 0.000 1.143 493 Y HN 0.230 nan 8.280 nan 0.000 0.523 494 W N 3.292 124.563 121.300 -0.049 0.000 2.315 494 W HA -0.243 4.327 4.660 -0.150 0.000 0.323 494 W C 0.653 177.259 176.519 0.145 0.000 1.233 494 W CA 2.436 59.841 57.345 0.101 0.000 1.267 494 W CB -0.260 29.186 29.460 -0.024 0.000 1.160 494 W HN 0.193 nan 8.180 nan 0.000 0.474 495 D N 0.007 120.517 120.400 0.183 0.000 2.263 495 D HA -0.143 4.407 4.640 -0.150 0.000 0.208 495 D C 1.047 177.316 176.300 -0.051 0.000 0.971 495 D CA 1.434 55.470 54.000 0.060 0.000 0.867 495 D CB -0.512 40.365 40.800 0.128 0.000 0.929 495 D HN 0.196 nan 8.370 nan 0.000 0.492 496 D N -0.658 119.718 120.400 -0.041 0.000 2.395 496 D HA 0.083 4.633 4.640 -0.150 0.000 0.213 496 D C -0.175 175.993 176.300 -0.220 0.000 1.110 496 D CA 0.218 54.161 54.000 -0.095 0.000 0.835 496 D CB 0.751 41.529 40.800 -0.036 0.000 0.965 496 D HN -0.023 nan 8.370 nan 0.000 0.505 497 T N 1.142 115.521 114.554 -0.293 0.000 2.841 497 T HA 0.415 4.675 4.350 -0.150 0.000 0.283 497 T C -0.044 174.315 174.700 -0.569 0.000 1.000 497 T CA -0.560 61.236 62.100 -0.507 0.000 0.977 497 T CB 2.136 70.648 68.868 -0.593 0.000 0.979 497 T HN -0.184 nan 8.240 nan 0.000 0.446 498 I N 3.400 123.658 120.570 -0.520 0.000 2.336 498 I HA 0.447 4.527 4.170 -0.150 0.000 0.292 498 I C -0.636 175.244 176.117 -0.394 0.000 0.991 498 I CA -0.862 60.240 61.300 -0.330 0.000 1.227 498 I CB 0.629 38.530 38.000 -0.164 0.000 1.366 498 I HN 0.564 nan 8.210 nan 0.000 0.466 499 F N 6.460 126.446 119.950 0.058 0.000 2.458 499 F HA 0.587 5.024 4.527 -0.150 0.000 0.330 499 F C 0.262 176.187 175.800 0.207 0.000 1.082 499 F CA -0.756 57.360 58.000 0.194 0.000 0.995 499 F CB 1.969 41.213 39.000 0.406 0.000 1.170 499 F HN 0.244 nan 8.300 nan 0.000 0.478 500 I N 2.782 123.584 120.570 0.387 0.000 2.466 500 I HA 0.543 4.623 4.170 -0.150 0.000 0.289 500 I C -1.576 174.725 176.117 0.307 0.000 1.026 500 I CA -0.799 60.675 61.300 0.290 0.000 1.078 500 I CB 1.383 39.480 38.000 0.162 0.000 1.249 500 I HN 0.267 nan 8.210 nan 0.000 0.429 501 V N 8.652 128.731 119.914 0.275 0.000 2.383 501 V HA 0.520 4.550 4.120 -0.150 0.000 0.275 501 V C -0.144 176.040 176.094 0.150 0.000 1.036 501 V CA -0.353 62.088 62.300 0.235 0.000 0.889 501 V CB 1.264 33.211 31.823 0.206 0.000 0.985 501 V HN 0.579 nan 8.190 nan 0.000 0.459 502 I N 3.505 124.154 120.570 0.131 0.000 2.775 502 I HA 0.755 4.835 4.170 -0.150 0.000 0.295 502 I C 0.032 176.193 176.117 0.074 0.000 1.287 502 I CA -0.527 60.818 61.300 0.074 0.000 1.029 502 I CB 1.926 39.949 38.000 0.038 0.000 1.282 502 I HN 0.671 nan 8.210 nan 0.000 0.426 503 A N 4.130 126.975 122.820 0.040 0.000 2.351 503 A HA 0.280 4.511 4.320 -0.150 0.000 0.257 503 A C 0.626 178.223 177.584 0.021 0.000 1.087 503 A CA 0.155 52.208 52.037 0.026 0.000 0.798 503 A CB 0.269 19.265 19.000 -0.005 0.000 1.033 503 A HN 0.838 nan 8.150 nan 0.000 0.488 504 D N -0.310 120.084 120.400 -0.011 0.000 2.249 504 D HA 0.083 4.633 4.640 -0.150 0.000 0.205 504 D C 0.411 176.783 176.300 0.120 0.000 0.962 504 D CA 1.706 55.720 54.000 0.023 0.000 0.860 504 D CB -0.304 40.520 40.800 0.041 0.000 0.955 504 D HN 0.878 nan 8.370 nan 0.000 0.505 505 H N -3.919 115.195 119.070 0.073 0.000 2.883 505 H HA 0.387 4.854 4.556 -0.148 0.000 0.266 505 H C -1.594 173.755 175.328 0.036 0.000 1.446 505 H CA -1.069 55.004 56.048 0.041 0.000 1.179 505 H CB -0.068 29.704 29.762 0.016 0.000 1.806 505 H HN -0.182 nan 8.280 nan 0.000 0.467 506 D N 0.140 120.630 120.400 0.150 0.000 2.344 506 D HA 0.443 4.994 4.640 -0.150 0.000 0.244 506 D C 0.348 176.793 176.300 0.242 0.000 1.134 506 D CA 0.388 54.472 54.000 0.139 0.000 0.930 506 D CB 1.117 41.967 40.800 0.082 0.000 1.175 506 D HN 0.873 nan 8.370 nan 0.000 0.437 507 A N 3.319 126.302 122.820 0.271 0.000 2.598 507 A HA -0.017 4.213 4.320 -0.150 0.000 0.239 507 A C 0.586 178.200 177.584 0.051 0.000 1.032 507 A CA 0.440 52.614 52.037 0.229 0.000 0.760 507 A CB -0.034 19.189 19.000 0.372 0.000 0.946 507 A HN 0.563 nan 8.150 nan 0.000 0.512 508 R N 0.583 121.073 120.500 -0.017 0.000 2.491 508 R HA 0.345 4.595 4.340 -0.150 0.000 0.283 508 R C 0.003 176.018 176.300 -0.476 0.000 1.072 508 R CA 0.008 55.920 56.100 -0.313 0.000 1.048 508 R CB 0.620 30.654 30.300 -0.443 0.000 0.983 508 R HN 0.676 nan 8.270 nan 0.000 0.450 509 V N 0.479 120.048 119.914 -0.575 0.000 2.581 509 V HA 0.628 4.658 4.120 -0.150 0.000 0.303 509 V C -0.652 175.156 176.094 -0.476 0.000 1.041 509 V CA -0.972 61.048 62.300 -0.467 0.000 0.907 509 V CB 1.315 32.850 31.823 -0.479 0.000 0.994 509 V HN 0.457 nan 8.190 nan 0.000 0.442 510 F N 1.708 121.704 119.950 0.076 0.000 2.522 510 F HA 0.803 5.241 4.527 -0.148 0.000 0.324 510 F C 1.229 177.106 175.800 0.129 0.000 1.077 510 F CA 0.018 58.093 58.000 0.124 0.000 0.944 510 F CB 1.910 40.948 39.000 0.063 0.000 1.175 510 F HN 1.027 nan 8.300 nan 0.000 0.468 511 G N 1.224 110.233 108.800 0.348 0.000 2.225 511 G HA2 -0.068 3.802 3.960 -0.150 0.000 0.267 511 G HA3 -0.068 3.802 3.960 -0.150 0.000 0.267 511 G C 0.105 175.099 174.900 0.158 0.000 1.024 511 G CA -0.012 45.224 45.100 0.228 0.000 0.784 511 G HN 1.045 nan 8.290 nan 0.000 0.507 512 A N -0.457 122.445 122.820 0.137 0.000 2.366 512 A HA 0.571 4.801 4.320 -0.150 0.000 0.249 512 A C 0.750 178.300 177.584 -0.057 0.000 1.084 512 A CA 0.083 52.077 52.037 -0.073 0.000 0.794 512 A CB 0.337 19.099 19.000 -0.396 0.000 1.034 512 A HN 0.606 nan 8.150 nan 0.000 0.491 513 N N 0.973 119.631 118.700 -0.070 0.000 2.458 513 N HA 0.291 4.941 4.740 -0.150 0.000 0.270 513 N C 0.708 176.174 175.510 -0.073 0.000 1.102 513 N CA -0.020 53.008 53.050 -0.036 0.000 0.967 513 N CB 0.014 38.490 38.487 -0.018 0.000 1.078 513 N HN 0.691 nan 8.380 nan 0.000 0.471 514 L N 1.388 122.603 121.223 -0.014 0.000 4.990 514 L HA -0.386 3.865 4.340 -0.150 0.000 0.053 514 L C -0.107 176.741 176.870 -0.035 0.000 3.174 514 L CA 1.329 56.168 54.840 -0.001 0.000 1.483 514 L CB -1.438 40.611 42.059 -0.016 0.000 2.968 514 L HN 0.347 nan 8.230 nan 0.000 0.908 515 V N 1.768 121.634 119.914 -0.081 0.000 2.326 515 V HA 0.298 4.328 4.120 -0.150 0.000 0.281 515 V C -2.021 174.017 176.094 -0.093 0.000 1.015 515 V CA -0.843 61.398 62.300 -0.097 0.000 0.823 515 V CB 1.340 33.059 31.823 -0.173 0.000 1.009 515 V HN 0.334 nan 8.190 nan 0.000 0.436 516 P HA 0.120 nan 4.420 nan 0.000 0.249 516 P C 1.183 178.593 177.300 0.184 0.000 1.737 516 P CA 0.121 63.216 63.100 -0.008 0.000 1.128 516 P CB 0.904 32.548 31.700 -0.093 0.000 1.942 517 V N 3.866 123.825 119.914 0.075 0.000 2.277 517 V HA -0.337 3.693 4.120 -0.150 0.000 0.253 517 V C 2.605 178.827 176.094 0.214 0.000 1.067 517 V CA 2.830 65.149 62.300 0.032 0.000 1.047 517 V CB -1.180 30.371 31.823 -0.453 0.000 0.649 517 V HN 0.487 nan 8.190 nan 0.000 0.447 518 K N -0.670 119.786 120.400 0.093 0.000 2.280 518 K HA -0.186 4.044 4.320 -0.150 0.000 0.202 518 K C 1.638 178.156 176.600 -0.138 0.000 1.047 518 K CA 1.850 58.142 56.287 0.008 0.000 0.942 518 K CB -0.391 32.016 32.500 -0.155 0.000 0.739 518 K HN 0.545 nan 8.250 nan 0.000 0.457 519 H N -0.792 118.319 119.070 0.069 0.000 2.555 519 H HA 0.120 4.585 4.556 -0.153 0.000 0.283 519 H C 0.066 175.200 175.328 -0.322 0.000 1.037 519 H CA 0.215 56.189 56.048 -0.123 0.000 1.169 519 H CB 0.049 29.684 29.762 -0.211 0.000 1.375 519 H HN 0.279 nan 8.280 nan 0.000 0.582 520 F N -1.071 118.986 119.950 0.178 0.000 2.706 520 F HA 0.077 4.523 4.527 -0.135 0.000 0.308 520 F C 1.116 177.012 175.800 0.161 0.000 1.095 520 F CA -0.487 57.634 58.000 0.202 0.000 1.244 520 F CB 0.253 39.381 39.000 0.214 0.000 1.063 520 F HN 0.075 nan 8.300 nan 0.000 0.582 521 H N 3.035 122.138 119.070 0.056 0.000 2.848 521 H HA 0.475 4.941 4.556 -0.150 0.000 0.317 521 H C -0.196 175.014 175.328 -0.197 0.000 1.046 521 H CA -0.590 55.252 56.048 -0.344 0.000 1.470 521 H CB 0.057 29.668 29.762 -0.251 0.000 1.483 521 H HN 0.258 nan 8.280 nan 0.000 0.548 522 I N 3.121 123.504 120.570 -0.312 0.000 2.894 522 I HA 0.565 4.645 4.170 -0.150 0.000 0.302 522 I C -2.901 173.078 176.117 -0.231 0.000 1.188 522 I CA -2.632 58.534 61.300 -0.224 0.000 1.014 522 I CB 2.852 40.814 38.000 -0.064 0.000 1.242 522 I HN 0.371 nan 8.210 nan 0.000 0.430 523 P HA 0.490 nan 4.420 nan 0.000 0.277 523 P C -1.068 176.228 177.300 -0.007 0.000 1.240 523 P CA -0.220 62.838 63.100 -0.071 0.000 0.798 523 P CB 1.561 33.236 31.700 -0.042 0.000 0.979 524 A N 2.303 125.158 122.820 0.058 0.000 2.488 524 A HA 0.626 4.856 4.320 -0.150 0.000 0.295 524 A C -1.857 175.864 177.584 0.228 0.000 1.045 524 A CA -0.529 51.562 52.037 0.090 0.000 0.703 524 A CB 1.186 20.153 19.000 -0.054 0.000 1.271 524 A HN 0.498 nan 8.150 nan 0.000 0.400 525 L N 3.174 124.510 121.223 0.188 0.000 2.482 525 L HA 0.690 4.940 4.340 -0.150 0.000 0.269 525 L C -1.556 175.437 176.870 0.206 0.000 0.967 525 L CA -0.141 54.811 54.840 0.186 0.000 0.851 525 L CB 1.234 43.354 42.059 0.102 0.000 1.242 525 L HN 0.617 nan 8.230 nan 0.000 0.404 526 I N 6.121 126.830 120.570 0.233 0.000 2.331 526 I HA 0.504 4.584 4.170 -0.150 0.000 0.292 526 I C -0.356 175.924 176.117 0.272 0.000 0.998 526 I CA -0.325 61.127 61.300 0.253 0.000 1.267 526 I CB 1.561 39.706 38.000 0.241 0.000 1.386 526 I HN 0.611 nan 8.210 nan 0.000 0.476 527 I N 4.823 125.564 120.570 0.285 0.000 2.802 527 I HA 0.869 4.949 4.170 -0.150 0.000 0.298 527 I C -0.411 175.870 176.117 0.273 0.000 1.176 527 I CA -0.035 61.419 61.300 0.256 0.000 1.025 527 I CB 2.200 40.304 38.000 0.173 0.000 1.243 527 I HN 0.717 nan 8.210 nan 0.000 0.424 528 G N 4.320 113.199 108.800 0.132 0.000 2.352 528 G HA2 0.116 3.986 3.960 -0.150 0.000 0.302 528 G HA3 0.116 3.986 3.960 -0.150 0.000 0.302 528 G C -1.846 172.973 174.900 -0.136 0.000 1.370 528 G CA -1.065 43.919 45.100 -0.192 0.000 0.918 528 G HN 0.746 nan 8.290 nan 0.000 0.610 529 K N 0.768 120.953 120.400 -0.357 0.000 2.489 529 K HA 0.377 4.607 4.320 -0.150 0.000 0.278 529 K C 0.723 177.290 176.600 -0.056 0.000 1.000 529 K CA 1.622 57.865 56.287 -0.073 0.000 1.012 529 K CB 0.108 32.540 32.500 -0.113 0.000 0.903 529 K HN 0.619 nan 8.250 nan 0.000 0.485 530 D N 1.314 121.724 120.400 0.017 0.000 2.792 530 D HA -0.193 4.357 4.640 -0.150 0.000 0.192 530 D C -0.300 175.999 176.300 -0.002 0.000 1.007 530 D CA 1.005 55.007 54.000 0.003 0.000 1.020 530 D CB -0.910 39.875 40.800 -0.025 0.000 1.089 530 D HN 0.335 nan 8.370 nan 0.000 0.438 531 I N 2.275 122.855 120.570 0.016 0.000 2.301 531 I HA 0.105 4.185 4.170 -0.150 0.000 0.292 531 I C 1.082 177.217 176.117 0.030 0.000 1.046 531 I CA -0.141 61.181 61.300 0.036 0.000 1.282 531 I CB 0.711 38.777 38.000 0.110 0.000 1.409 531 I HN -0.131 nan 8.210 nan 0.000 0.484 532 Q N 7.264 127.049 119.800 -0.025 0.000 2.340 532 Q HA 0.326 4.576 4.340 -0.150 0.000 0.249 532 Q C -2.116 173.861 176.000 -0.038 0.000 0.957 532 Q CA -1.756 54.027 55.803 -0.033 0.000 0.882 532 Q CB 0.312 29.010 28.738 -0.067 0.000 1.235 532 Q HN 0.316 nan 8.270 nan 0.000 0.439 533 P HA 0.032 nan 4.420 nan 0.000 0.264 533 P C -0.476 176.786 177.300 -0.064 0.000 1.183 533 P CA 0.566 63.656 63.100 -0.016 0.000 0.763 533 P CB 0.475 32.167 31.700 -0.012 0.000 0.807 534 R N 1.208 121.675 120.500 -0.056 0.000 2.536 534 R HA 0.583 4.833 4.340 -0.150 0.000 0.269 534 R C -1.244 175.038 176.300 -0.029 0.000 1.113 534 R CA -0.742 55.294 56.100 -0.107 0.000 0.948 534 R CB 1.107 31.217 30.300 -0.317 0.000 1.237 534 R HN 0.284 nan 8.270 nan 0.000 0.441 535 K N 2.370 122.752 120.400 -0.031 0.000 2.292 535 K HA 0.215 4.445 4.320 -0.150 0.000 0.270 535 K C -0.958 175.643 176.600 0.002 0.000 1.062 535 K CA -0.614 55.671 56.287 -0.003 0.000 0.916 535 K CB 1.188 33.690 32.500 0.002 0.000 1.166 535 K HN 0.570 nan 8.250 nan 0.000 0.458 536 D N 1.817 122.226 120.400 0.015 0.000 2.441 536 D HA 0.190 4.740 4.640 -0.150 0.000 0.231 536 D C -0.594 175.771 176.300 0.108 0.000 1.073 536 D CA -0.367 53.669 54.000 0.060 0.000 0.850 536 D CB 1.623 42.479 40.800 0.093 0.000 1.062 536 D HN 0.528 nan 8.370 nan 0.000 0.524 537 D N 2.469 122.924 120.400 0.093 0.000 2.342 537 D HA 0.078 4.628 4.640 -0.150 0.000 0.221 537 D C 0.043 176.400 176.300 0.096 0.000 1.101 537 D CA -0.124 53.931 54.000 0.092 0.000 0.837 537 D CB 0.172 40.996 40.800 0.040 0.000 0.938 537 D HN 0.214 nan 8.370 nan 0.000 0.508 538 R N 0.341 120.926 120.500 0.142 0.000 2.442 538 R HA 0.282 4.532 4.340 -0.150 0.000 0.291 538 R C 0.227 176.620 176.300 0.155 0.000 1.069 538 R CA -0.283 55.893 56.100 0.128 0.000 1.022 538 R CB 1.034 31.431 30.300 0.162 0.000 0.976 538 R HN 0.180 nan 8.270 nan 0.000 0.443 539 I N 2.478 123.106 120.570 0.097 0.000 2.618 539 I HA 0.145 4.225 4.170 -0.150 0.000 0.284 539 I C 0.535 176.715 176.117 0.106 0.000 1.146 539 I CA 0.501 61.880 61.300 0.132 0.000 1.425 539 I CB 0.684 38.716 38.000 0.053 0.000 1.383 539 I HN 0.660 nan 8.210 nan 0.000 0.562 540 A N 5.417 128.324 122.820 0.144 0.000 2.609 540 A HA 0.633 4.863 4.320 -0.150 0.000 0.291 540 A C -1.200 176.428 177.584 0.074 0.000 1.096 540 A CA -0.789 51.287 52.037 0.064 0.000 0.684 540 A CB 1.353 20.363 19.000 0.016 0.000 1.282 540 A HN 0.741 nan 8.150 nan 0.000 0.412 541 N N -0.396 118.306 118.700 0.003 0.000 2.471 541 N HA 0.309 4.959 4.740 -0.150 0.000 0.288 541 N C 0.830 176.320 175.510 -0.034 0.000 1.220 541 N CA -0.524 52.536 53.050 0.016 0.000 0.893 541 N CB 0.955 39.444 38.487 0.003 0.000 1.256 541 N HN 0.747 nan 8.380 nan 0.000 0.534 542 N N 1.194 119.894 118.700 -0.001 0.000 2.309 542 N HA -0.161 4.489 4.740 -0.150 0.000 0.182 542 N C 1.412 176.926 175.510 0.007 0.000 1.018 542 N CA 1.229 54.267 53.050 -0.021 0.000 0.876 542 N CB -0.724 37.777 38.487 0.023 0.000 0.972 542 N HN 0.706 nan 8.380 nan 0.000 0.434 543 I N -2.652 117.947 120.570 0.048 0.000 2.916 543 I HA -0.001 4.079 4.170 -0.150 0.000 0.267 543 I C -0.352 175.802 176.117 0.061 0.000 1.263 543 I CA 0.423 61.776 61.300 0.090 0.000 1.471 543 I CB -0.371 37.706 38.000 0.127 0.000 1.089 543 I HN -0.216 nan 8.210 nan 0.000 0.468 547 P HA -0.089 nan 4.420 nan 0.000 0.217 547 P C 1.311 178.628 177.300 0.027 0.000 1.150 547 P CA 1.768 64.885 63.100 0.027 0.000 0.832 547 P CB -0.218 31.502 31.700 0.034 0.000 0.787 548 T N -0.217 114.351 114.554 0.023 0.000 2.746 548 T HA -0.080 4.180 4.350 -0.150 0.000 0.267 548 T C 1.744 176.479 174.700 0.057 0.000 1.039 548 T CA 1.139 63.271 62.100 0.055 0.000 1.142 548 T CB -0.836 68.024 68.868 -0.013 0.000 0.866 548 T HN 0.064 nan 8.240 nan 0.000 0.444 549 L N 0.281 121.508 121.223 0.007 0.000 2.109 549 L HA 0.076 4.326 4.340 -0.150 0.000 0.207 549 L C 2.457 179.313 176.870 -0.022 0.000 1.086 549 L CA 0.811 55.651 54.840 -0.001 0.000 0.760 549 L CB -0.596 41.450 42.059 -0.021 0.000 0.910 549 L HN 0.211 nan 8.230 nan 0.000 0.437 550 L N -0.951 120.244 121.223 -0.046 0.000 2.083 550 L HA -0.222 4.028 4.340 -0.150 0.000 0.209 550 L C 2.821 179.692 176.870 0.003 0.000 1.083 550 L CA 1.255 56.056 54.840 -0.065 0.000 0.752 550 L CB -0.552 41.464 42.059 -0.071 0.000 0.899 550 L HN 0.251 nan 8.230 nan 0.000 0.433 551 S N -0.023 115.701 115.700 0.040 0.000 2.382 551 S HA -0.102 4.278 4.470 -0.150 0.000 0.228 551 S C 1.937 176.614 174.600 0.128 0.000 1.027 551 S CA 1.053 59.303 58.200 0.083 0.000 0.991 551 S CB -0.083 63.177 63.200 0.101 0.000 0.823 551 S HN 0.299 nan 8.310 nan 0.000 0.469 552 L N 1.317 122.607 121.223 0.110 0.000 2.240 552 L HA 0.095 4.345 4.340 -0.150 0.000 0.211 552 L C 2.082 178.935 176.870 -0.028 0.000 1.106 552 L CA 0.904 55.794 54.840 0.082 0.000 0.793 552 L CB -0.375 41.739 42.059 0.090 0.000 0.927 552 L HN 0.495 nan 8.230 nan 0.000 0.446 553 I N -3.837 116.735 120.570 0.003 0.000 3.728 553 I HA 0.339 4.419 4.170 -0.150 0.000 0.307 553 I C 1.145 177.370 176.117 0.179 0.000 1.276 553 I CA 0.630 61.925 61.300 -0.008 0.000 1.285 553 I CB -0.004 37.983 38.000 -0.022 0.000 1.038 553 I HN 0.185 nan 8.210 nan 0.000 0.445 554 G N 1.601 110.549 108.800 0.245 0.000 2.141 554 G HA2 -0.165 3.705 3.960 -0.150 0.000 0.195 554 G HA3 -0.165 3.705 3.960 -0.150 0.000 0.195 554 G C -0.151 174.821 174.900 0.120 0.000 1.012 554 G CA -0.054 45.207 45.100 0.268 0.000 0.696 554 G HN 0.256 nan 8.290 nan 0.000 0.508 555 V N 1.733 121.686 119.914 0.064 0.000 2.328 555 V HA 0.360 4.390 4.120 -0.150 0.000 0.278 555 V C 0.006 176.097 176.094 -0.005 0.000 1.021 555 V CA -1.178 61.129 62.300 0.011 0.000 0.838 555 V CB 1.351 33.133 31.823 -0.067 0.000 0.999 555 V HN 0.290 nan 8.190 nan 0.000 0.447 556 D N 3.930 124.329 120.400 -0.003 0.000 2.443 556 D HA 0.391 4.941 4.640 -0.150 0.000 0.239 556 D C 0.272 176.557 176.300 -0.025 0.000 1.136 556 D CA 0.369 54.361 54.000 -0.014 0.000 0.879 556 D CB 1.435 42.225 40.800 -0.017 0.000 1.195 556 D HN 0.704 nan 8.370 nan 0.000 0.443 557 A N 2.405 125.206 122.820 -0.032 0.000 2.310 557 A HA 0.297 4.527 4.320 -0.150 0.000 0.304 557 A C -0.069 177.480 177.584 -0.058 0.000 1.231 557 A CA -0.755 51.261 52.037 -0.035 0.000 0.799 557 A CB 0.641 19.623 19.000 -0.030 0.000 1.162 557 A HN 0.369 nan 8.150 nan 0.000 0.486 558 K N 2.843 123.213 120.400 -0.050 0.000 2.300 558 K HA 0.460 4.690 4.320 -0.150 0.000 0.264 558 K C -0.348 176.189 176.600 -0.104 0.000 1.083 558 K CA 0.128 56.370 56.287 -0.076 0.000 0.958 558 K CB 0.448 32.914 32.500 -0.056 0.000 1.318 558 K HN 0.854 nan 8.250 nan 0.000 0.448 559 T N 0.707 115.144 114.554 -0.195 0.000 2.841 559 T HA 0.601 4.862 4.350 -0.150 0.000 0.296 559 T C -2.897 171.554 174.700 -0.416 0.000 1.166 559 T CA -1.856 59.991 62.100 -0.422 0.000 1.007 559 T CB 2.006 70.507 68.868 -0.612 0.000 1.253 559 T HN 0.214 nan 8.240 nan 0.000 0.511 563 G N 2.080 110.957 108.800 0.129 0.000 2.527 563 G HA2 0.547 4.417 3.960 -0.150 0.000 0.248 563 G HA3 0.547 4.417 3.960 -0.150 0.000 0.248 563 G C -0.396 174.543 174.900 0.065 0.000 1.231 563 G CA -0.226 44.930 45.100 0.093 0.000 0.838 563 G HN 0.173 nan 8.290 nan 0.000 0.570 564 R N 0.142 120.674 120.500 0.053 0.000 2.441 564 R HA 0.274 4.524 4.340 -0.150 0.000 0.284 564 R C -0.142 176.192 176.300 0.057 0.000 1.070 564 R CA -0.606 55.528 56.100 0.056 0.000 1.047 564 R CB 0.938 31.278 30.300 0.066 0.000 1.016 564 R HN 0.537 nan 8.270 nan 0.000 0.477 565 D N 2.796 123.235 120.400 0.066 0.000 2.365 565 D HA 0.049 4.599 4.640 -0.150 0.000 0.237 565 D C 0.227 176.620 176.300 0.155 0.000 1.190 565 D CA -0.040 54.015 54.000 0.092 0.000 0.867 565 D CB 0.569 41.411 40.800 0.071 0.000 1.050 565 D HN 0.462 nan 8.370 nan 0.000 0.491 566 L N 3.058 124.413 121.223 0.221 0.000 2.612 566 L HA 0.018 4.268 4.340 -0.150 0.000 0.230 566 L C 2.163 179.378 176.870 0.574 0.000 1.140 566 L CA 0.434 55.494 54.840 0.367 0.000 0.896 566 L CB -0.304 41.993 42.059 0.398 0.000 1.065 566 L HN 0.474 nan 8.230 nan 0.000 0.447 567 T N -3.475 111.367 114.554 0.479 0.000 3.035 567 T HA -0.045 4.216 4.350 -0.150 0.000 0.268 567 T C 0.877 175.664 174.700 0.145 0.000 1.109 567 T CA 0.496 62.782 62.100 0.310 0.000 1.119 567 T CB -0.026 68.984 68.868 0.237 0.000 0.900 567 T HN 0.175 nan 8.240 nan 0.000 0.503 568 K N 1.671 122.161 120.400 0.151 0.000 2.123 568 K HA 0.550 4.780 4.320 -0.150 0.000 0.248 568 K C -2.808 173.847 176.600 0.092 0.000 0.969 568 K CA -2.539 53.802 56.287 0.089 0.000 0.882 568 K CB 0.826 33.367 32.500 0.069 0.000 1.080 568 K HN -0.002 nan 8.250 nan 0.000 0.441 569 P HA 0.047 nan 4.420 nan 0.000 0.269 569 P C -1.388 175.953 177.300 0.067 0.000 1.215 569 P CA -0.294 62.839 63.100 0.055 0.000 0.780 569 P CB 0.430 32.149 31.700 0.031 0.000 0.898 570 L N 1.600 122.865 121.223 0.070 0.000 2.470 570 L HA 0.658 4.908 4.340 -0.150 0.000 0.268 570 L C -0.675 176.226 176.870 0.051 0.000 0.964 570 L CA -0.788 54.093 54.840 0.068 0.000 0.839 570 L CB 1.520 43.634 42.059 0.091 0.000 1.276 570 L HN 0.437 nan 8.230 nan 0.000 0.403 571 A N 4.163 127.008 122.820 0.042 0.000 2.407 571 A HA 0.342 4.572 4.320 -0.150 0.000 0.248 571 A C 1.249 178.849 177.584 0.027 0.000 1.082 571 A CA -0.140 51.915 52.037 0.030 0.000 0.785 571 A CB 0.334 19.351 19.000 0.027 0.000 1.020 571 A HN 0.909 nan 8.150 nan 0.000 0.489 572 R N 0.786 121.295 120.500 0.015 0.000 2.096 572 R HA -0.176 4.074 4.340 -0.150 0.000 0.240 572 R C 1.758 178.063 176.300 0.007 0.000 1.139 572 R CA 2.196 58.298 56.100 0.003 0.000 0.952 572 R CB -0.276 30.020 30.300 -0.007 0.000 0.854 572 R HN 0.954 nan 8.270 nan 0.000 0.436 573 E N -0.271 119.939 120.200 0.017 0.000 2.409 573 E HA -0.153 4.107 4.350 -0.150 0.000 0.198 573 E C 0.400 177.025 176.600 0.042 0.000 1.024 573 E CA 0.981 57.398 56.400 0.027 0.000 0.861 573 E CB -0.098 29.617 29.700 0.026 0.000 0.788 573 E HN 0.335 nan 8.360 nan 0.000 0.521 574 D N 1.214 121.638 120.400 0.041 0.000 2.360 574 D HA 0.055 4.606 4.640 -0.150 0.000 0.210 574 D C -0.191 176.136 176.300 0.045 0.000 1.047 574 D CA 0.017 54.050 54.000 0.054 0.000 0.854 574 D CB 0.280 41.113 40.800 0.055 0.000 0.936 574 D HN 0.326 nan 8.370 nan 0.000 0.514 575 E N 1.613 121.829 120.200 0.027 0.000 2.415 575 E HA 0.186 4.446 4.350 -0.150 0.000 0.263 575 E C 0.279 176.861 176.600 -0.030 0.000 0.995 575 E CA 0.380 56.785 56.400 0.009 0.000 0.915 575 E CB 0.578 30.277 29.700 -0.002 0.000 0.951 575 E HN 0.116 nan 8.360 nan 0.000 0.449 576 R N 0.793 121.242 120.500 -0.085 0.000 2.690 576 R HA 0.794 5.044 4.340 -0.150 0.000 0.269 576 R C -1.795 174.320 176.300 -0.307 0.000 1.037 576 R CA -0.720 55.223 56.100 -0.262 0.000 0.877 576 R CB 0.953 31.025 30.300 -0.381 0.000 1.255 576 R HN 0.456 nan 8.270 nan 0.000 0.467 581 Y N 5.422 125.809 120.300 0.145 0.000 2.575 581 Y HA 0.379 4.827 4.550 -0.170 0.000 0.326 581 Y C 0.149 176.110 175.900 0.101 0.000 0.979 581 Y CA -0.172 58.065 58.100 0.228 0.000 1.286 581 Y CB 0.423 39.040 38.460 0.262 0.000 1.093 581 Y HN 0.899 nan 8.280 nan 0.000 0.501 582 D N 1.956 122.222 120.400 -0.223 0.000 4.049 582 D HA -0.379 4.171 4.640 -0.150 0.000 0.154 582 D C 0.631 176.900 176.300 -0.051 0.000 0.764 582 D CA 2.143 56.042 54.000 -0.168 0.000 1.058 582 D CB -0.203 40.439 40.800 -0.263 0.000 0.472 582 D HN 0.666 nan 8.370 nan 0.000 0.449 583 K N 1.196 121.537 120.400 -0.098 0.000 2.404 583 K HA 0.108 4.339 4.320 -0.150 0.000 0.194 583 K C 0.058 176.648 176.600 -0.018 0.000 1.023 583 K CA -0.030 56.130 56.287 -0.213 0.000 1.094 583 K CB 0.075 32.217 32.500 -0.596 0.000 0.841 583 K HN 0.221 nan 8.250 nan 0.000 0.523 584 N N 0.945 119.714 118.700 0.115 0.000 2.430 584 N HA 0.184 4.834 4.740 -0.150 0.000 0.292 584 N C -1.325 174.309 175.510 0.207 0.000 1.051 584 N CA -0.376 52.785 53.050 0.184 0.000 0.917 584 N CB 0.902 39.485 38.487 0.160 0.000 1.164 584 N HN -0.031 nan 8.380 nan 0.000 0.484 585 F N 0.564 120.479 119.950 -0.059 0.000 2.467 585 F HA 0.643 5.003 4.527 -0.278 0.000 0.336 585 F C 0.300 175.993 175.800 -0.180 0.000 1.123 585 F CA -0.653 57.257 58.000 -0.149 0.000 0.964 585 F CB 1.192 40.025 39.000 -0.278 0.000 1.136 585 F HN 0.423 nan 8.300 nan 0.000 0.447 586 G N 4.804 113.171 108.800 -0.721 0.000 2.379 586 G HA2 0.363 4.234 3.960 -0.150 0.000 0.327 586 G HA3 0.363 4.234 3.960 -0.150 0.000 0.327 586 G C -2.423 172.003 174.900 -0.791 0.000 1.145 586 G CA -0.535 44.206 45.100 -0.598 0.000 0.905 586 G HN 0.688 nan 8.290 nan 0.000 0.466 587 Y N 3.032 123.029 120.300 -0.505 0.000 2.345 587 Y HA 0.533 4.983 4.550 -0.167 0.000 0.331 587 Y C -0.691 175.040 175.900 -0.281 0.000 0.959 587 Y CA -1.039 56.847 58.100 -0.356 0.000 1.204 587 Y CB 1.624 40.040 38.460 -0.073 0.000 1.135 587 Y HN 0.517 nan 8.280 nan 0.000 0.477 588 L N 7.122 128.056 121.223 -0.481 0.000 2.295 588 L HA 0.690 4.940 4.340 -0.150 0.000 0.285 588 L C -0.160 176.548 176.870 -0.270 0.000 1.035 588 L CA 0.118 54.727 54.840 -0.386 0.000 0.806 588 L CB 1.282 42.970 42.059 -0.618 0.000 1.214 588 L HN 0.734 nan 8.230 nan 0.000 0.426 589 T N 1.047 115.573 114.554 -0.048 0.000 2.858 589 T HA 0.507 4.767 4.350 -0.150 0.000 0.285 589 T C 0.966 175.758 174.700 0.154 0.000 1.052 589 T CA -0.801 61.321 62.100 0.036 0.000 1.009 589 T CB 1.179 70.105 68.868 0.096 0.000 1.241 589 T HN 0.511 nan 8.240 nan 0.000 0.542 590 R N 0.432 120.988 120.500 0.094 0.000 2.189 590 R HA 0.012 4.262 4.340 -0.150 0.000 0.223 590 R C 0.626 177.018 176.300 0.155 0.000 1.092 590 R CA 1.186 57.332 56.100 0.076 0.000 0.989 590 R CB -0.451 29.817 30.300 -0.054 0.000 0.876 590 R HN 0.671 nan 8.270 nan 0.000 0.457 591 D N -0.172 120.299 120.400 0.118 0.000 2.417 591 D HA 0.047 4.597 4.640 -0.150 0.000 0.207 591 D C -0.239 176.118 176.300 0.093 0.000 1.075 591 D CA 0.258 54.316 54.000 0.096 0.000 0.851 591 D CB 0.348 41.185 40.800 0.061 0.000 0.976 591 D HN 0.323 nan 8.370 nan 0.000 0.505 592 N N -0.186 118.573 118.700 0.099 0.000 3.046 592 N HA 0.419 5.069 4.740 -0.150 0.000 0.243 592 N C -1.850 173.683 175.510 0.039 0.000 1.452 592 N CA -0.910 52.179 53.050 0.066 0.000 0.882 592 N CB 1.625 40.143 38.487 0.051 0.000 1.425 592 N HN -0.122 nan 8.380 nan 0.000 0.517 593 L N 0.112 121.337 121.223 0.004 0.000 2.439 593 L HA 0.776 5.026 4.340 -0.150 0.000 0.270 593 L C -1.849 175.003 176.870 -0.030 0.000 0.972 593 L CA -0.704 54.104 54.840 -0.054 0.000 0.836 593 L CB 1.933 43.922 42.059 -0.117 0.000 1.255 593 L HN 0.551 nan 8.230 nan 0.000 0.404 594 V N 5.535 125.441 119.914 -0.013 0.000 2.495 594 V HA 0.636 4.667 4.120 -0.150 0.000 0.298 594 V C -0.518 175.558 176.094 -0.029 0.000 1.031 594 V CA -0.672 61.624 62.300 -0.007 0.000 0.871 594 V CB 1.905 33.737 31.823 0.014 0.000 0.988 594 V HN 0.529 nan 8.190 nan 0.000 0.432 595 V N 6.418 126.312 119.914 -0.034 0.000 2.448 595 V HA 0.514 4.544 4.120 -0.150 0.000 0.295 595 V C -0.351 175.734 176.094 -0.014 0.000 1.025 595 V CA -0.472 61.804 62.300 -0.039 0.000 0.859 595 V CB 1.709 33.503 31.823 -0.048 0.000 0.988 595 V HN 0.652 nan 8.190 nan 0.000 0.431 596 L N 5.057 126.259 121.223 -0.035 0.000 2.307 596 L HA 0.799 5.049 4.340 -0.150 0.000 0.284 596 L C 0.222 177.127 176.870 0.057 0.000 1.023 596 L CA -0.068 54.727 54.840 -0.074 0.000 0.810 596 L CB 1.888 43.720 42.059 -0.379 0.000 1.231 596 L HN 0.792 nan 8.230 nan 0.000 0.423 597 S N 1.888 117.706 115.700 0.196 0.000 2.740 597 S HA 0.753 5.133 4.470 -0.150 0.000 0.300 597 S C -2.938 171.802 174.600 0.233 0.000 1.147 597 S CA -1.833 56.507 58.200 0.235 0.000 0.871 597 S CB 1.806 65.067 63.200 0.101 0.000 1.173 597 S HN 0.224 nan 8.310 nan 0.000 0.510 598 P HA 0.336 nan 4.420 nan 0.000 0.269 598 P C 0.906 178.296 177.300 0.150 0.000 1.217 598 P CA 1.309 64.470 63.100 0.102 0.000 0.783 598 P CB 0.037 31.701 31.700 -0.060 0.000 0.898 599 G N 0.738 109.648 108.800 0.182 0.000 2.143 599 G HA2 -0.310 3.560 3.960 -0.150 0.000 0.249 599 G HA3 -0.310 3.560 3.960 -0.150 0.000 0.249 599 G C 0.306 175.275 174.900 0.115 0.000 0.981 599 G CA 0.326 45.498 45.100 0.122 0.000 0.665 599 G HN 0.614 nan 8.290 nan 0.000 0.528 600 E N -2.011 118.282 120.200 0.155 0.000 2.637 600 E HA -0.234 4.026 4.350 -0.150 0.000 0.265 600 E C 0.896 177.568 176.600 0.119 0.000 1.073 600 E CA 1.206 57.696 56.400 0.149 0.000 0.778 600 E CB -1.786 27.974 29.700 0.100 0.000 1.362 600 E HN 1.586 nan 8.360 nan 0.000 0.413 601 K N 0.357 120.831 120.400 0.122 0.000 2.276 601 K HA 0.532 4.763 4.320 -0.150 0.000 0.283 601 K C -0.191 176.454 176.600 0.075 0.000 1.044 601 K CA 0.058 56.395 56.287 0.084 0.000 0.944 601 K CB 1.268 33.812 32.500 0.073 0.000 1.012 601 K HN 0.070 nan 8.250 nan 0.000 0.472 602 V N 1.899 121.841 119.914 0.048 0.000 2.487 602 V HA 0.548 4.578 4.120 -0.150 0.000 0.298 602 V C -0.236 175.870 176.094 0.019 0.000 1.028 602 V CA -0.889 61.428 62.300 0.029 0.000 0.860 602 V CB 1.852 33.687 31.823 0.020 0.000 0.991 602 V HN 0.861 nan 8.190 nan 0.000 0.427 603 S N 2.887 118.593 115.700 0.011 0.000 2.552 603 S HA 0.738 5.119 4.470 -0.150 0.000 0.314 603 S C 0.132 174.730 174.600 -0.003 0.000 1.099 603 S CA -0.636 57.566 58.200 0.005 0.000 1.070 603 S CB 1.820 65.022 63.200 0.003 0.000 0.998 603 S HN 0.994 nan 8.310 nan 0.000 0.474 607 Y N 3.233 123.446 120.300 -0.144 0.000 2.308 607 Y HA 0.317 4.780 4.550 -0.145 0.000 0.329 607 Y C -0.479 175.262 175.900 -0.266 0.000 1.111 607 Y CA -0.356 57.564 58.100 -0.300 0.000 1.179 607 Y CB 1.156 39.267 38.460 -0.583 0.000 1.201 607 Y HN 0.412 nan 8.280 nan 0.000 0.483 608 D N 5.356 125.319 120.400 -0.729 0.000 2.412 608 D HA 0.075 4.625 4.640 -0.150 0.000 0.224 608 D C 0.041 175.902 176.300 -0.731 0.000 1.093 608 D CA -0.097 53.617 54.000 -0.477 0.000 0.850 608 D CB 0.276 40.893 40.800 -0.306 0.000 1.046 608 D HN 0.585 nan 8.370 nan 0.000 0.507 609 F N 2.348 122.108 119.950 -0.317 0.000 2.407 609 F HA 0.008 4.447 4.527 -0.147 0.000 0.299 609 F C 2.534 178.257 175.800 -0.128 0.000 1.097 609 F CA 1.205 59.112 58.000 -0.155 0.000 1.422 609 F CB -0.222 38.807 39.000 0.048 0.000 1.067 609 F HN 0.535 nan 8.300 nan 0.000 0.539 610 E N 0.205 120.413 120.200 0.013 0.000 2.008 610 E HA -0.165 4.096 4.350 -0.150 0.000 0.191 610 E C 2.142 178.698 176.600 -0.073 0.000 0.986 610 E CA 1.442 57.837 56.400 -0.009 0.000 0.807 610 E CB -1.207 28.491 29.700 -0.003 0.000 0.766 610 E HN 0.351 nan 8.360 nan 0.000 0.450 611 S N -0.357 115.263 115.700 -0.132 0.000 2.561 611 S HA 0.011 4.391 4.470 -0.150 0.000 0.225 611 S C 0.795 175.276 174.600 -0.199 0.000 0.977 611 S CA 0.789 58.907 58.200 -0.137 0.000 0.926 611 S CB -0.097 63.029 63.200 -0.123 0.000 0.769 611 S HN 0.557 nan 8.310 nan 0.000 0.533 612 Q N 1.292 120.875 119.800 -0.362 0.000 2.463 612 Q HA -0.150 4.100 4.340 -0.150 0.000 0.299 612 Q C -0.032 175.754 176.000 -0.356 0.000 1.353 612 Q CA 0.855 56.381 55.803 -0.462 0.000 0.828 612 Q CB -2.714 25.962 28.738 -0.102 0.000 1.157 612 Q HN 0.898 nan 8.270 nan 0.000 0.436 616 P HA 0.269 nan 4.420 nan 0.000 0.269 616 P C -1.180 176.121 177.300 0.002 0.000 1.209 616 P CA -0.463 62.637 63.100 -0.000 0.000 0.776 616 P CB 0.369 32.069 31.700 0.000 0.000 0.876 617 L N 1.392 122.618 121.223 0.005 0.000 2.493 617 L HA 0.348 4.598 4.340 -0.150 0.000 0.265 617 L C -0.868 176.006 176.870 0.007 0.000 0.954 617 L CA -0.482 54.363 54.840 0.008 0.000 0.844 617 L CB 1.924 43.991 42.059 0.013 0.000 1.302 617 L HN 0.187 nan 8.230 nan 0.000 0.405 618 E N 3.505 123.709 120.200 0.007 0.000 2.313 618 E HA 0.570 4.830 4.350 -0.150 0.000 0.276 618 E C -0.643 175.961 176.600 0.007 0.000 1.031 618 E CA -0.104 56.299 56.400 0.006 0.000 0.857 618 E CB 1.974 31.677 29.700 0.005 0.000 1.040 618 E HN 0.513 nan 8.360 nan 0.000 0.408 619 V N -0.865 119.052 119.914 0.005 0.000 3.130 619 V HA 0.449 4.479 4.120 -0.150 0.000 0.310 619 V C -0.225 175.869 176.094 -0.000 0.000 1.158 619 V CA -1.245 61.058 62.300 0.004 0.000 1.029 619 V CB 2.135 33.961 31.823 0.006 0.000 1.057 619 V HN 0.318 nan 8.190 nan 0.000 0.436 620 D N 1.216 121.615 120.400 -0.002 0.000 2.400 620 D HA 0.138 4.688 4.640 -0.150 0.000 0.238 620 D C 0.896 177.188 176.300 -0.013 0.000 1.157 620 D CA 0.322 54.318 54.000 -0.006 0.000 0.889 620 D CB 1.362 42.158 40.800 -0.007 0.000 1.199 620 D HN 0.920 nan 8.370 nan 0.000 0.436 621 E N 0.427 120.619 120.200 -0.014 0.000 2.153 621 E HA -0.179 4.081 4.350 -0.150 0.000 0.194 621 E C 1.800 178.382 176.600 -0.031 0.000 0.988 621 E CA 1.325 57.713 56.400 -0.019 0.000 0.811 621 E CB -0.018 29.672 29.700 -0.016 0.000 0.746 621 E HN 0.446 nan 8.360 nan 0.000 0.466 622 S N -0.938 114.744 115.700 -0.030 0.000 2.383 622 S HA -0.173 4.207 4.470 -0.150 0.000 0.229 622 S C 2.085 176.650 174.600 -0.059 0.000 1.030 622 S CA 1.300 59.475 58.200 -0.042 0.000 1.002 622 S CB -0.643 62.537 63.200 -0.032 0.000 0.829 622 S HN 0.125 nan 8.310 nan 0.000 0.467 623 V N 2.068 121.954 119.914 -0.046 0.000 2.343 623 V HA -0.116 3.914 4.120 -0.150 0.000 0.247 623 V C 2.465 178.508 176.094 -0.086 0.000 1.051 623 V CA 1.919 64.186 62.300 -0.055 0.000 1.036 623 V CB -0.733 31.078 31.823 -0.019 0.000 0.654 623 V HN 0.507 nan 8.190 nan 0.000 0.451 624 I N -0.010 120.522 120.570 -0.063 0.000 2.202 624 I HA -0.202 3.879 4.170 -0.150 0.000 0.242 624 I C 2.294 178.353 176.117 -0.096 0.000 1.091 624 I CA 1.497 62.757 61.300 -0.067 0.000 1.368 624 I CB -0.569 37.408 38.000 -0.037 0.000 1.058 624 I HN 0.277 nan 8.210 nan 0.000 0.410 625 D N 0.668 121.016 120.400 -0.086 0.000 2.133 625 D HA -0.231 4.319 4.640 -0.150 0.000 0.195 625 D C 2.177 178.389 176.300 -0.147 0.000 0.997 625 D CA 1.212 55.156 54.000 -0.094 0.000 0.840 625 D CB -0.339 40.417 40.800 -0.073 0.000 0.947 625 D HN 0.265 nan 8.370 nan 0.000 0.452 626 R N 0.586 120.971 120.500 -0.192 0.000 2.073 626 R HA -0.104 4.146 4.340 -0.150 0.000 0.234 626 R C 2.133 178.153 176.300 -0.468 0.000 1.134 626 R CA 1.548 57.468 56.100 -0.300 0.000 0.952 626 R CB -0.184 29.926 30.300 -0.316 0.000 0.850 626 R HN 0.121 nan 8.270 nan 0.000 0.433 627 A N 1.159 123.698 122.820 -0.467 0.000 1.902 627 A HA -0.201 4.029 4.320 -0.150 0.000 0.217 627 A C 2.112 179.567 177.584 -0.215 0.000 1.181 627 A CA 1.672 53.491 52.037 -0.363 0.000 0.623 627 A CB -0.477 18.452 19.000 -0.120 0.000 0.818 627 A HN 0.396 nan 8.150 nan 0.000 0.443 628 K N -0.515 119.764 120.400 -0.201 0.000 2.062 628 K HA 0.004 4.234 4.320 -0.150 0.000 0.205 628 K C 2.196 178.686 176.600 -0.184 0.000 1.051 628 K CA 1.007 57.178 56.287 -0.194 0.000 0.941 628 K CB -0.298 32.143 32.500 -0.099 0.000 0.719 628 K HN 0.354 nan 8.250 nan 0.000 0.440 629 A N 1.794 124.524 122.820 -0.149 0.000 1.883 629 A HA -0.184 4.046 4.320 -0.150 0.000 0.217 629 A C 1.815 179.344 177.584 -0.092 0.000 1.186 629 A CA 1.713 53.692 52.037 -0.097 0.000 0.624 629 A CB -0.629 18.308 19.000 -0.104 0.000 0.822 629 A HN 0.378 nan 8.150 nan 0.000 0.444 630 N N 0.054 118.668 118.700 -0.144 0.000 2.309 630 N HA -0.051 4.599 4.740 -0.150 0.000 0.182 630 N C 1.805 177.128 175.510 -0.312 0.000 1.018 630 N CA 1.185 54.198 53.050 -0.062 0.000 0.876 630 N CB -0.286 38.290 38.487 0.150 0.000 0.972 630 N HN 0.499 nan 8.380 nan 0.000 0.434 631 A N 0.756 123.124 122.820 -0.754 0.000 1.968 631 A HA 0.033 4.263 4.320 -0.150 0.000 0.217 631 A C 2.216 179.560 177.584 -0.399 0.000 1.169 631 A CA 0.687 51.943 52.037 -1.301 0.000 0.638 631 A CB -0.326 17.872 19.000 -1.338 0.000 0.812 631 A HN 0.175 nan 8.150 nan 0.000 0.446 632 L N -2.105 119.032 121.223 -0.145 0.000 2.375 632 L HA 0.046 4.296 4.340 -0.150 0.000 0.215 632 L C 2.263 179.168 176.870 0.058 0.000 1.108 632 L CA 0.308 55.161 54.840 0.022 0.000 0.830 632 L CB -0.372 41.723 42.059 0.060 0.000 0.959 632 L HN 0.440 nan 8.230 nan 0.000 0.457 633 F N 1.749 121.658 119.950 -0.067 0.000 2.069 633 F HA -0.283 4.149 4.527 -0.159 0.000 0.298 633 F C 2.456 178.249 175.800 -0.011 0.000 1.113 633 F CA 1.465 59.469 58.000 0.006 0.000 1.214 633 F CB -0.471 38.520 39.000 -0.015 0.000 0.978 633 F HN 0.013 nan 8.300 nan 0.000 0.474 634 A N -0.737 121.818 122.820 -0.443 0.000 1.883 634 A HA -0.232 3.998 4.320 -0.150 0.000 0.217 634 A C 2.420 179.885 177.584 -0.198 0.000 1.186 634 A CA 2.239 53.840 52.037 -0.725 0.000 0.624 634 A CB -1.597 16.929 19.000 -0.790 0.000 0.822 634 A HN 0.507 nan 8.150 nan 0.000 0.444 635 S N -0.469 115.170 115.700 -0.102 0.000 2.359 635 S HA -0.196 4.184 4.470 -0.150 0.000 0.224 635 S C 2.306 176.897 174.600 -0.015 0.000 1.035 635 S CA 2.596 60.797 58.200 0.002 0.000 1.018 635 S CB -0.484 62.712 63.200 -0.007 0.000 0.876 635 S HN 0.788 nan 8.310 nan 0.000 0.448 636 K N 0.800 121.147 120.400 -0.088 0.000 2.097 636 K HA 0.322 4.552 4.320 -0.150 0.000 0.205 636 K C 2.363 178.699 176.600 -0.439 0.000 1.050 636 K CA 1.557 57.722 56.287 -0.203 0.000 0.938 636 K CB -1.537 30.932 32.500 -0.051 0.000 0.718 636 K HN 0.651 nan 8.250 nan 0.000 0.442 637 A N -0.412 122.243 122.820 -0.275 0.000 1.898 637 A HA -0.036 4.194 4.320 -0.150 0.000 0.216 637 A C 2.249 179.826 177.584 -0.012 0.000 1.181 637 A CA 1.730 53.683 52.037 -0.140 0.000 0.620 637 A CB -0.660 18.296 19.000 -0.074 0.000 0.819 637 A HN 0.714 nan 8.150 nan 0.000 0.442 638 Y N 0.268 120.603 120.300 0.059 0.000 2.145 638 Y HA -0.269 4.191 4.550 -0.150 0.000 0.286 638 Y C 2.578 178.426 175.900 -0.088 0.000 1.145 638 Y CA 2.327 60.459 58.100 0.054 0.000 1.148 638 Y CB -0.258 38.257 38.460 0.091 0.000 0.981 638 Y HN 0.385 nan 8.280 nan 0.000 0.507 639 Q N -0.243 119.415 119.800 -0.236 0.000 2.124 639 Q HA -0.180 4.070 4.340 -0.150 0.000 0.202 639 Q C 0.930 176.674 176.000 -0.427 0.000 0.977 639 Q CA 1.395 56.988 55.803 -0.349 0.000 0.850 639 Q CB -0.038 28.560 28.738 -0.233 0.000 0.901 639 Q HN 0.497 nan 8.270 nan 0.000 0.429 640 N N 0.240 118.578 118.700 -0.604 0.000 2.214 640 N HA 0.073 4.723 4.740 -0.150 0.000 0.214 640 N C -0.866 174.313 175.510 -0.551 0.000 1.132 640 N CA 0.076 52.687 53.050 -0.730 0.000 0.856 640 N CB 0.430 38.077 38.487 -1.399 0.000 1.020 640 N HN 0.208 nan 8.380 nan 0.000 0.509 641 N N 0.027 118.531 118.700 -0.327 0.000 2.725 641 N HA -0.169 4.481 4.740 -0.150 0.000 0.251 641 N C -0.646 174.953 175.510 0.148 0.000 1.031 641 N CA 0.098 53.110 53.050 -0.063 0.000 0.720 641 N CB -0.612 37.859 38.487 -0.027 0.000 0.930 641 N HN 0.389 nan 8.380 nan 0.000 0.543 642 W N -0.969 120.398 121.300 0.111 0.000 3.330 642 W HA 0.273 4.841 4.660 -0.154 0.000 0.348 642 W C 0.382 177.021 176.519 0.200 0.000 1.205 642 W CA -0.119 57.311 57.345 0.142 0.000 1.841 642 W CB -0.629 28.941 29.460 0.184 0.000 1.084 642 W HN 0.272 nan 8.180 nan 0.000 0.665 643 Y N 1.560 121.930 120.300 0.116 0.000 2.578 643 Y HA 0.224 4.688 4.550 -0.144 0.000 0.317 643 Y C 0.808 176.465 175.900 -0.405 0.000 0.940 643 Y CA -0.979 57.023 58.100 -0.163 0.000 1.174 643 Y CB -0.286 37.961 38.460 -0.355 0.000 1.198 643 Y HN -0.221 nan 8.280 nan 0.000 0.597 644 S N -0.521 115.108 115.700 -0.119 0.000 2.632 644 S HA 0.583 4.964 4.470 -0.150 0.000 0.271 644 S C 0.332 174.900 174.600 -0.053 0.000 1.260 644 S CA -0.560 57.594 58.200 -0.076 0.000 1.010 644 S CB 1.311 64.526 63.200 0.026 0.000 0.965 644 S HN 0.402 nan 8.310 nan 0.000 0.534 645 S N 0.837 116.533 115.700 -0.007 0.000 2.603 645 S HA 0.402 4.782 4.470 -0.150 0.000 0.268 645 S C -0.027 174.591 174.600 0.029 0.000 1.317 645 S CA -0.784 57.437 58.200 0.034 0.000 1.012 645 S CB 0.400 63.569 63.200 -0.051 0.000 0.926 645 S HN 0.928 nan 8.310 nan 0.000 0.539 646 K N 0.000 120.423 120.400 0.038 0.000 2.780 646 K HA 0.000 4.230 4.320 -0.150 0.000 0.191 646 K CA 0.000 56.299 56.287 0.020 0.000 0.838 646 K CB 0.000 32.514 32.500 0.023 0.000 1.064 646 K HN 0.000 nan 8.250 nan 0.000 0.543