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 2ibi_1_A DATA FIRST_RESID 263 DATA SEQUENCE AQGLAGLRNL GNTCFMNSIL QCLSNTRELR DYCLQRLYMR DLHHGSNAHT DATA SEQUENCE ALVEEFAKLI QTIWTSSPND VVSPSEFKTQ IQRYAPRFVG YNQQDAQEFL DATA SEQUENCE RFLLDGLHNE VNRVTLRPKX NPENLDHLPD DEKGRQMWRK YLEREDSRIG DATA SEQUENCE DLFVGQLKSS LTCTDCGYCS TVFDPFWDLS LPIAKRGXPE VTLMDCMRLF DATA SEQUENCE TKEDVLDGDA APTCCRCRGR KRCIKKFSIQ RFPKILVLHL KRFSESRIRT DATA SEQUENCE SKLTTFVNFP LRDLDLREFA SENTXHAVYN LYAVSNHSGT TMGGHYTAYC DATA SEQUENCE RSPGTGEWHT FNDSSVTPMS SSQVRTSDAY LLFYELAS 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 263 A HA 0.000 nan 4.320 nan 0.000 0.244 263 A C 0.000 177.542 177.584 -0.070 0.000 1.274 263 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 263 A CB 0.000 19.012 19.000 0.020 0.000 0.831 264 Q N -1.519 118.240 119.800 -0.068 0.000 2.348 264 Q HA 0.517 4.858 4.340 0.002 0.000 0.271 264 Q C 0.550 176.120 176.000 -0.716 0.000 1.067 264 Q CA 0.372 56.069 55.803 -0.178 0.000 0.839 264 Q CB 1.829 30.645 28.738 0.130 0.000 1.354 264 Q HN 2.401 nan 8.270 nan 0.000 0.447 265 G N 1.024 109.145 108.800 -1.131 0.000 2.153 265 G HA2 -0.249 3.712 3.960 0.002 0.000 0.252 265 G HA3 -0.249 3.712 3.960 0.002 0.000 0.252 265 G C 0.051 174.462 174.900 -0.814 0.000 0.994 265 G CA 0.385 44.355 45.100 -1.883 0.000 0.698 265 G HN 0.481 nan 8.290 nan 0.000 0.521 266 L N 0.392 121.318 121.223 -0.496 0.000 3.036 266 L HA 0.632 4.974 4.340 0.002 0.000 0.237 266 L C 1.166 177.911 176.870 -0.209 0.000 1.319 266 L CA 0.045 54.699 54.840 -0.310 0.000 1.112 266 L CB 0.176 41.962 42.059 -0.456 0.000 1.480 266 L HN 0.370 nan 8.230 nan 0.000 0.506 267 A N 0.039 122.759 122.820 -0.168 0.000 2.309 267 A HA 0.713 5.035 4.320 0.002 0.000 0.298 267 A C 0.613 178.193 177.584 -0.006 0.000 1.165 267 A CA -0.113 51.861 52.037 -0.105 0.000 0.821 267 A CB 0.737 19.657 19.000 -0.134 0.000 1.102 267 A HN 0.363 nan 8.150 nan 0.000 0.500 268 G N 0.184 108.980 108.800 -0.006 0.000 2.547 268 G HA2 0.547 4.508 3.960 0.002 0.000 0.291 268 G HA3 0.547 4.508 3.960 0.002 0.000 0.291 268 G C -0.608 174.299 174.900 0.012 0.000 1.211 268 G CA -0.653 44.473 45.100 0.042 0.000 0.950 268 G HN 0.696 nan 8.290 nan 0.000 0.504 269 L N 0.416 121.652 121.223 0.021 0.000 2.362 269 L HA 0.451 4.792 4.340 0.002 0.000 0.275 269 L C 0.655 177.524 176.870 -0.001 0.000 0.998 269 L CA -0.887 53.946 54.840 -0.012 0.000 0.820 269 L CB 2.015 44.048 42.059 -0.044 0.000 1.270 269 L HN 0.460 nan 8.230 nan 0.000 0.415 270 R N 2.476 122.973 120.500 -0.005 0.000 2.449 270 R HA 0.011 4.352 4.340 0.002 0.000 0.296 270 R C -0.062 176.241 176.300 0.006 0.000 1.047 270 R CA -0.348 55.755 56.100 0.006 0.000 1.018 270 R CB 0.444 30.747 30.300 0.006 0.000 0.962 270 R HN 0.563 nan 8.270 nan 0.000 0.428 271 N N 4.264 122.977 118.700 0.021 0.000 2.411 271 N HA -0.081 4.660 4.740 0.002 0.000 0.265 271 N C 0.286 175.812 175.510 0.027 0.000 1.266 271 N CA 0.413 53.482 53.050 0.031 0.000 0.889 271 N CB 0.512 39.038 38.487 0.065 0.000 1.069 271 N HN 0.611 nan 8.380 nan 0.000 0.476 272 L N 2.037 123.286 121.223 0.043 0.000 2.808 272 L HA 0.392 4.733 4.340 0.002 0.000 0.246 272 L C 0.760 177.659 176.870 0.049 0.000 1.153 272 L CA -0.131 54.745 54.840 0.060 0.000 0.956 272 L CB -0.103 42.036 42.059 0.134 0.000 1.270 272 L HN 0.778 nan 8.230 nan 0.000 0.528 273 G N 0.576 109.426 108.800 0.083 0.000 2.551 273 G HA2 -0.159 3.802 3.960 0.002 0.000 0.604 273 G HA3 -0.159 3.802 3.960 0.002 0.000 0.604 273 G C -0.119 174.946 174.900 0.274 0.000 1.116 273 G CA -0.870 44.298 45.100 0.114 0.000 1.285 273 G HN 0.182 nan 8.290 nan 0.000 0.586 274 N N -0.439 118.386 118.700 0.208 0.000 2.727 274 N HA -0.208 4.533 4.740 0.002 0.000 0.249 274 N C 1.325 176.971 175.510 0.227 0.000 1.048 274 N CA 2.137 55.339 53.050 0.252 0.000 0.714 274 N CB -1.162 37.506 38.487 0.302 0.000 0.959 274 N HN 1.567 nan 8.380 nan 0.000 0.544 275 T N -4.631 109.940 114.554 0.028 0.000 3.134 275 T HA 0.122 4.473 4.350 0.002 0.000 0.260 275 T C 2.108 176.539 174.700 -0.448 0.000 1.027 275 T CA 0.284 62.176 62.100 -0.347 0.000 0.913 275 T CB -0.739 67.975 68.868 -0.256 0.000 1.046 275 T HN 0.477 nan 8.240 nan 0.000 0.553 276 C N 1.771 120.972 119.300 -0.165 0.000 2.391 276 C HA -0.135 4.327 4.460 0.002 0.000 0.276 276 C C 2.333 177.222 174.990 -0.168 0.000 1.217 276 C CA 0.701 59.629 59.018 -0.150 0.000 1.766 276 C CB -2.253 25.335 27.740 -0.253 0.000 2.046 276 C HN 0.689 nan 8.230 nan 0.000 0.475 277 F N 0.978 120.861 119.950 -0.112 0.000 2.202 277 F HA -0.050 4.478 4.527 0.002 0.000 0.301 277 F C 2.376 177.897 175.800 -0.466 0.000 1.082 277 F CA 1.798 59.544 58.000 -0.422 0.000 1.313 277 F CB -0.893 37.927 39.000 -0.300 0.000 1.024 277 F HN 0.246 nan 8.300 nan 0.000 0.495 278 M N 0.584 119.446 119.600 -1.229 0.000 2.299 278 M HA -0.078 4.404 4.480 0.002 0.000 0.264 278 M C 1.789 177.777 176.300 -0.520 0.000 1.095 278 M CA 1.221 55.767 55.300 -1.257 0.000 1.165 278 M CB -0.269 31.379 32.600 -1.587 0.000 1.349 278 M HN 0.116 nan 8.290 nan 0.000 0.446 279 N N 0.218 118.678 118.700 -0.399 0.000 2.104 279 N HA -0.172 4.569 4.740 0.002 0.000 0.190 279 N C 1.743 177.175 175.510 -0.130 0.000 1.024 279 N CA 1.689 54.616 53.050 -0.204 0.000 0.853 279 N CB -0.747 37.661 38.487 -0.133 0.000 1.008 279 N HN 0.300 nan 8.380 nan 0.000 0.424 280 S N 0.589 116.223 115.700 -0.108 0.000 2.359 280 S HA -0.065 4.407 4.470 0.002 0.000 0.224 280 S C 1.859 176.430 174.600 -0.049 0.000 1.035 280 S CA 0.723 58.905 58.200 -0.031 0.000 1.018 280 S CB -0.123 63.093 63.200 0.028 0.000 0.876 280 S HN 0.103 nan 8.310 nan 0.000 0.448 281 I N 1.732 122.287 120.570 -0.025 0.000 2.226 281 I HA -0.107 4.065 4.170 0.002 0.000 0.245 281 I C 2.296 178.421 176.117 0.012 0.000 1.100 281 I CA 1.116 62.454 61.300 0.065 0.000 1.374 281 I CB -1.569 36.594 38.000 0.271 0.000 1.057 281 I HN 0.350 nan 8.210 nan 0.000 0.413 282 L N 0.049 121.260 121.223 -0.021 0.000 2.127 282 L HA -0.233 4.108 4.340 0.002 0.000 0.211 282 L C 2.644 179.430 176.870 -0.140 0.000 1.089 282 L CA 1.181 55.977 54.840 -0.074 0.000 0.757 282 L CB -0.499 41.448 42.059 -0.187 0.000 0.899 282 L HN 0.331 nan 8.230 nan 0.000 0.434 283 Q N -1.151 118.527 119.800 -0.203 0.000 2.163 283 Q HA -0.091 4.250 4.340 0.002 0.000 0.198 283 Q C 2.478 178.271 176.000 -0.344 0.000 0.954 283 Q CA 1.276 56.860 55.803 -0.365 0.000 0.851 283 Q CB -0.421 27.980 28.738 -0.562 0.000 0.928 283 Q HN 0.564 nan 8.270 nan 0.000 0.459 284 C N 0.767 119.876 119.300 -0.318 0.000 2.425 284 C HA -0.071 4.390 4.460 0.002 0.000 0.277 284 C C 2.766 177.587 174.990 -0.281 0.000 1.280 284 C CA 0.514 59.237 59.018 -0.491 0.000 1.744 284 C CB -1.100 25.995 27.740 -1.075 0.000 1.989 284 C HN 0.397 nan 8.230 nan 0.000 0.491 285 L N 0.477 121.634 121.223 -0.110 0.000 2.131 285 L HA -0.075 4.266 4.340 0.002 0.000 0.206 285 L C 2.765 179.696 176.870 0.102 0.000 1.087 285 L CA 1.414 56.322 54.840 0.114 0.000 0.767 285 L CB -0.815 41.406 42.059 0.269 0.000 0.917 285 L HN 0.353 nan 8.230 nan 0.000 0.441 286 S N 0.484 116.193 115.700 0.015 0.000 2.387 286 S HA -0.188 4.284 4.470 0.002 0.000 0.230 286 S C 1.568 176.274 174.600 0.178 0.000 1.035 286 S CA 1.545 59.793 58.200 0.080 0.000 1.014 286 S CB -0.241 62.968 63.200 0.015 0.000 0.836 286 S HN 0.468 nan 8.310 nan 0.000 0.466 287 N N 0.760 119.502 118.700 0.071 0.000 2.314 287 N HA 0.072 4.813 4.740 0.002 0.000 0.200 287 N C -0.571 174.895 175.510 -0.074 0.000 1.135 287 N CA 0.192 53.286 53.050 0.073 0.000 0.835 287 N CB 0.347 38.867 38.487 0.056 0.000 0.989 287 N HN 0.305 nan 8.380 nan 0.000 0.478 288 T N 1.399 115.919 114.554 -0.056 0.000 2.855 288 T HA 0.131 4.482 4.350 0.002 0.000 0.290 288 T C 1.416 175.979 174.700 -0.228 0.000 0.941 288 T CA -0.250 61.734 62.100 -0.193 0.000 1.030 288 T CB 1.318 70.239 68.868 0.087 0.000 0.935 288 T HN 0.165 nan 8.240 nan 0.000 0.564 289 R N 2.888 123.178 120.500 -0.350 0.000 2.179 289 R HA -0.220 4.121 4.340 0.002 0.000 0.238 289 R C 1.942 178.118 176.300 -0.207 0.000 1.119 289 R CA 2.187 58.112 56.100 -0.292 0.000 0.915 289 R CB -0.074 30.055 30.300 -0.285 0.000 0.870 289 R HN 0.667 nan 8.270 nan 0.000 0.432 290 E N -0.088 120.007 120.200 -0.174 0.000 2.153 290 E HA -0.214 4.138 4.350 0.002 0.000 0.194 290 E C 1.929 178.510 176.600 -0.033 0.000 0.988 290 E CA 1.052 57.388 56.400 -0.106 0.000 0.811 290 E CB -0.081 29.546 29.700 -0.122 0.000 0.746 290 E HN 0.224 nan 8.360 nan 0.000 0.466 291 L N 1.196 122.408 121.223 -0.018 0.000 2.072 291 L HA -0.099 4.243 4.340 0.002 0.000 0.205 291 L C 2.354 179.318 176.870 0.157 0.000 1.079 291 L CA 1.570 56.485 54.840 0.124 0.000 0.752 291 L CB -0.399 41.780 42.059 0.200 0.000 0.906 291 L HN -0.086 nan 8.230 nan 0.000 0.436 292 R N -0.336 120.166 120.500 0.004 0.000 2.094 292 R HA -0.216 4.126 4.340 0.002 0.000 0.239 292 R C 1.797 178.035 176.300 -0.104 0.000 1.137 292 R CA 2.267 58.292 56.100 -0.124 0.000 0.943 292 R CB -0.463 29.612 30.300 -0.376 0.000 0.850 292 R HN 0.410 nan 8.270 nan 0.000 0.433 293 D N -0.563 119.778 120.400 -0.098 0.000 2.178 293 D HA -0.178 4.463 4.640 0.002 0.000 0.201 293 D C 1.583 177.922 176.300 0.065 0.000 0.980 293 D CA 0.955 54.918 54.000 -0.062 0.000 0.842 293 D CB -0.480 40.276 40.800 -0.072 0.000 0.948 293 D HN 0.317 nan 8.370 nan 0.000 0.472 294 Y N 1.280 121.582 120.300 0.003 0.000 2.128 294 Y HA -0.292 4.260 4.550 0.002 0.000 0.284 294 Y C 2.299 178.308 175.900 0.182 0.000 1.154 294 Y CA 1.090 59.240 58.100 0.083 0.000 1.149 294 Y CB -0.514 38.008 38.460 0.104 0.000 0.976 294 Y HN 0.012 nan 8.280 nan 0.000 0.505 295 C N -0.004 119.385 119.300 0.148 0.000 2.446 295 C HA -0.126 4.335 4.460 0.002 0.000 0.277 295 C C 2.823 177.874 174.990 0.101 0.000 1.275 295 C CA 1.058 60.128 59.018 0.086 0.000 1.727 295 C CB -1.427 26.298 27.740 -0.025 0.000 2.010 295 C HN 0.571 nan 8.230 nan 0.000 0.486 296 L N 0.166 121.398 121.223 0.013 0.000 2.093 296 L HA -0.159 4.182 4.340 0.002 0.000 0.208 296 L C 2.465 179.332 176.870 -0.005 0.000 1.085 296 L CA 1.449 56.285 54.840 -0.007 0.000 0.755 296 L CB -0.792 41.226 42.059 -0.069 0.000 0.904 296 L HN 0.439 nan 8.230 nan 0.000 0.435 297 Q N 0.034 119.822 119.800 -0.019 0.000 2.444 297 Q HA 0.038 4.379 4.340 0.002 0.000 0.206 297 Q C 0.055 175.995 176.000 -0.100 0.000 0.948 297 Q CA -0.125 55.650 55.803 -0.045 0.000 0.946 297 Q CB 0.284 29.003 28.738 -0.032 0.000 1.027 297 Q HN 0.265 nan 8.270 nan 0.000 0.513 298 R N -0.616 119.816 120.500 -0.114 0.000 3.758 298 R HA -0.219 4.122 4.340 0.002 0.000 0.299 298 R C 0.578 176.507 176.300 -0.618 0.000 1.182 298 R CA 0.478 56.345 56.100 -0.387 0.000 0.809 298 R CB -2.393 27.718 30.300 -0.316 0.000 1.249 298 R HN 0.343 nan 8.270 nan 0.000 0.497 299 L N -0.235 120.724 121.223 -0.440 0.000 2.291 299 L HA -0.142 4.199 4.340 0.002 0.000 0.214 299 L C 2.287 178.886 176.870 -0.451 0.000 1.120 299 L CA 1.454 56.083 54.840 -0.352 0.000 0.799 299 L CB -0.511 41.490 42.059 -0.097 0.000 0.925 299 L HN 0.358 nan 8.230 nan 0.000 0.446 300 Y N -2.223 117.639 120.300 -0.731 0.000 2.315 300 Y HA -0.195 4.356 4.550 0.002 0.000 0.288 300 Y C 2.344 178.147 175.900 -0.162 0.000 1.154 300 Y CA 0.722 58.559 58.100 -0.439 0.000 1.229 300 Y CB -0.889 37.323 38.460 -0.413 0.000 0.980 300 Y HN 0.046 nan 8.280 nan 0.000 0.540 301 M N 0.704 119.927 119.600 -0.628 0.000 2.117 301 M HA -0.171 4.310 4.480 0.002 0.000 0.262 301 M C 2.304 178.491 176.300 -0.190 0.000 1.065 301 M CA 1.891 56.960 55.300 -0.384 0.000 1.114 301 M CB -0.273 32.047 32.600 -0.467 0.000 1.361 301 M HN 0.213 nan 8.290 nan 0.000 0.408 302 R N 0.322 120.725 120.500 -0.162 0.000 2.103 302 R HA -0.165 4.176 4.340 0.002 0.000 0.242 302 R C 1.302 177.577 176.300 -0.041 0.000 1.142 302 R CA 1.476 57.530 56.100 -0.077 0.000 0.960 302 R CB -0.524 29.752 30.300 -0.041 0.000 0.858 302 R HN 0.383 nan 8.270 nan 0.000 0.439 303 D N -0.153 120.241 120.400 -0.009 0.000 2.348 303 D HA 0.017 4.658 4.640 0.002 0.000 0.211 303 D C 0.067 176.325 176.300 -0.070 0.000 0.998 303 D CA 0.211 54.222 54.000 0.020 0.000 0.873 303 D CB 0.024 40.893 40.800 0.115 0.000 0.925 303 D HN -0.049 nan 8.370 nan 0.000 0.524 304 L N 2.079 123.247 121.223 -0.091 0.000 2.456 304 L HA 0.032 4.374 4.340 0.002 0.000 0.272 304 L C 0.238 177.025 176.870 -0.139 0.000 1.189 304 L CA 0.010 54.758 54.840 -0.154 0.000 0.846 304 L CB 0.307 42.322 42.059 -0.072 0.000 1.111 304 L HN 0.067 nan 8.230 nan 0.000 0.475 305 H N 3.958 122.991 119.070 -0.063 0.000 2.722 305 H HA 0.200 4.758 4.556 0.002 0.000 0.328 305 H C 0.182 175.461 175.328 -0.082 0.000 1.067 305 H CA -0.340 55.670 56.048 -0.064 0.000 1.447 305 H CB 0.185 29.944 29.762 -0.004 0.000 1.469 305 H HN 0.436 nan 8.280 nan 0.000 0.544 306 H N 1.071 120.225 119.070 0.140 0.000 2.913 306 H HA 0.238 4.795 4.556 0.002 0.000 0.365 306 H C 1.215 176.581 175.328 0.063 0.000 1.155 306 H CA 1.251 57.344 56.048 0.075 0.000 1.417 306 H CB 0.477 30.266 29.762 0.044 0.000 1.386 306 H HN 0.952 nan 8.280 nan 0.000 0.614 307 G N 0.466 109.381 108.800 0.192 0.000 2.705 307 G HA2 -0.208 3.753 3.960 0.002 0.000 0.686 307 G HA3 -0.208 3.753 3.960 0.002 0.000 0.686 307 G C -0.150 174.797 174.900 0.078 0.000 1.285 307 G CA -0.115 45.047 45.100 0.104 0.000 0.800 307 G HN 0.634 nan 8.290 nan 0.000 0.611 308 S N 1.415 117.144 115.700 0.049 0.000 2.466 308 S HA 0.416 4.887 4.470 0.002 0.000 0.286 308 S C 0.608 175.220 174.600 0.019 0.000 1.221 308 S CA -0.167 58.051 58.200 0.031 0.000 1.091 308 S CB -0.476 62.735 63.200 0.018 0.000 0.956 308 S HN 0.670 nan 8.310 nan 0.000 0.501 309 N N 3.022 121.732 118.700 0.016 0.000 2.402 309 N HA 0.496 5.237 4.740 0.002 0.000 0.294 309 N C 0.541 176.009 175.510 -0.070 0.000 1.203 309 N CA -0.550 52.495 53.050 -0.009 0.000 0.838 309 N CB 1.575 40.086 38.487 0.041 0.000 1.306 309 N HN 0.505 nan 8.380 nan 0.000 0.510 310 A N -0.163 122.535 122.820 -0.203 0.000 2.030 310 A HA -0.016 4.305 4.320 0.002 0.000 0.215 310 A C 0.472 177.843 177.584 -0.355 0.000 1.164 310 A CA 0.897 52.715 52.037 -0.366 0.000 0.697 310 A CB -0.260 18.369 19.000 -0.619 0.000 0.827 310 A HN 0.619 nan 8.150 nan 0.000 0.457 311 H N -1.036 118.085 119.070 0.085 0.000 2.785 311 H HA 0.150 4.707 4.556 0.002 0.000 0.268 311 H C 1.197 176.550 175.328 0.043 0.000 1.153 311 H CA 0.638 56.738 56.048 0.085 0.000 1.111 311 H CB -0.450 29.408 29.762 0.160 0.000 1.633 311 H HN 0.338 nan 8.280 nan 0.000 0.576 312 T N 0.777 115.395 114.554 0.107 0.000 2.778 312 T HA -0.162 4.190 4.350 0.002 0.000 0.269 312 T C 2.300 177.047 174.700 0.079 0.000 1.050 312 T CA 1.382 63.526 62.100 0.074 0.000 1.137 312 T CB -0.042 68.860 68.868 0.056 0.000 0.860 312 T HN 0.473 nan 8.240 nan 0.000 0.468 313 A N 0.973 123.846 122.820 0.088 0.000 2.015 313 A HA 0.062 4.383 4.320 0.002 0.000 0.219 313 A C 2.184 179.822 177.584 0.090 0.000 1.163 313 A CA 0.888 52.976 52.037 0.086 0.000 0.646 313 A CB -0.652 18.396 19.000 0.080 0.000 0.806 313 A HN 0.401 nan 8.150 nan 0.000 0.448 314 L N -0.071 121.201 121.223 0.082 0.000 1.989 314 L HA -0.132 4.210 4.340 0.002 0.000 0.211 314 L C 2.394 179.322 176.870 0.097 0.000 1.071 314 L CA 2.100 56.965 54.840 0.042 0.000 0.749 314 L CB -0.581 41.439 42.059 -0.065 0.000 0.890 314 L HN 0.156 nan 8.230 nan 0.000 0.431 315 V N -0.398 119.542 119.914 0.043 0.000 2.427 315 V HA -0.240 3.881 4.120 0.002 0.000 0.248 315 V C 2.460 178.536 176.094 -0.030 0.000 1.051 315 V CA 1.895 64.208 62.300 0.022 0.000 1.048 315 V CB -0.627 31.194 31.823 -0.003 0.000 0.666 315 V HN 0.506 nan 8.190 nan 0.000 0.456 316 E N -0.433 119.777 120.200 0.017 0.000 2.072 316 E HA -0.165 4.186 4.350 0.002 0.000 0.190 316 E C 2.309 178.929 176.600 0.034 0.000 0.982 316 E CA 0.959 57.367 56.400 0.013 0.000 0.803 316 E CB -0.074 29.687 29.700 0.102 0.000 0.755 316 E HN 0.528 nan 8.360 nan 0.000 0.453 317 E N 0.424 120.695 120.200 0.120 0.000 2.106 317 E HA -0.153 4.199 4.350 0.002 0.000 0.192 317 E C 1.838 178.578 176.600 0.234 0.000 0.984 317 E CA 0.583 57.091 56.400 0.180 0.000 0.806 317 E CB -0.267 29.569 29.700 0.227 0.000 0.750 317 E HN 0.224 nan 8.360 nan 0.000 0.458 318 F N 1.806 121.858 119.950 0.171 0.000 2.075 318 F HA -0.173 4.356 4.527 0.002 0.000 0.297 318 F C 2.260 177.986 175.800 -0.124 0.000 1.113 318 F CA 1.725 59.743 58.000 0.030 0.000 1.218 318 F CB -0.372 38.679 39.000 0.085 0.000 0.984 318 F HN -0.017 nan 8.300 nan 0.000 0.472 319 A N 0.014 122.731 122.820 -0.172 0.000 1.972 319 A HA -0.238 4.083 4.320 0.002 0.000 0.219 319 A C 2.261 179.690 177.584 -0.258 0.000 1.169 319 A CA 1.944 53.753 52.037 -0.380 0.000 0.635 319 A CB -0.840 17.667 19.000 -0.821 0.000 0.810 319 A HN 0.529 nan 8.150 nan 0.000 0.446 320 K N -0.459 119.851 120.400 -0.151 0.000 2.062 320 K HA 0.076 4.397 4.320 0.002 0.000 0.205 320 K C 1.894 178.432 176.600 -0.104 0.000 1.051 320 K CA 0.752 56.997 56.287 -0.070 0.000 0.941 320 K CB -0.269 32.229 32.500 -0.004 0.000 0.719 320 K HN 0.422 nan 8.250 nan 0.000 0.440 321 L N 1.079 122.202 121.223 -0.166 0.000 1.990 321 L HA -0.248 4.093 4.340 0.002 0.000 0.213 321 L C 2.281 179.007 176.870 -0.240 0.000 1.072 321 L CA 1.218 55.926 54.840 -0.220 0.000 0.755 321 L CB -0.378 41.468 42.059 -0.354 0.000 0.889 321 L HN 0.320 nan 8.230 nan 0.000 0.432 322 I N -0.451 119.907 120.570 -0.354 0.000 2.179 322 I HA -0.317 3.855 4.170 0.002 0.000 0.242 322 I C 2.522 178.635 176.117 -0.007 0.000 1.088 322 I CA 1.500 62.669 61.300 -0.218 0.000 1.357 322 I CB -1.199 36.582 38.000 -0.365 0.000 1.051 322 I HN 0.411 nan 8.210 nan 0.000 0.409 323 Q N 0.171 119.941 119.800 -0.048 0.000 2.061 323 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 323 Q C 2.221 178.242 176.000 0.035 0.000 0.984 323 Q CA 2.457 58.274 55.803 0.024 0.000 0.846 323 Q CB -0.298 28.447 28.738 0.010 0.000 0.902 323 Q HN 0.477 nan 8.270 nan 0.000 0.421 324 T N 1.009 115.554 114.554 -0.015 0.000 2.708 324 T HA -0.126 4.225 4.350 0.002 0.000 0.266 324 T C 1.833 176.506 174.700 -0.046 0.000 1.037 324 T CA 1.080 63.165 62.100 -0.026 0.000 1.146 324 T CB -0.233 68.608 68.868 -0.044 0.000 0.865 324 T HN 0.200 nan 8.240 nan 0.000 0.435 325 I N -0.824 119.700 120.570 -0.076 0.000 2.163 325 I HA -0.196 3.975 4.170 0.002 0.000 0.243 325 I C 1.885 177.851 176.117 -0.250 0.000 1.085 325 I CA 1.487 62.682 61.300 -0.175 0.000 1.347 325 I CB -0.237 37.635 38.000 -0.213 0.000 1.044 325 I HN 0.341 nan 8.210 nan 0.000 0.408 326 W N 0.235 121.489 121.300 -0.077 0.000 3.256 326 W HA -0.000 4.661 4.660 0.002 0.000 0.269 326 W C 1.969 178.462 176.519 -0.045 0.000 1.310 326 W CA 0.821 58.130 57.345 -0.060 0.000 1.673 326 W CB 0.019 29.438 29.460 -0.068 0.000 1.115 326 W HN 0.168 nan 8.180 nan 0.000 0.686 327 T N -3.913 110.690 114.554 0.082 0.000 3.084 327 T HA 0.206 4.558 4.350 0.002 0.000 0.270 327 T C 0.742 175.439 174.700 -0.005 0.000 1.008 327 T CA 0.021 62.149 62.100 0.047 0.000 0.900 327 T CB -0.420 68.475 68.868 0.044 0.000 1.084 327 T HN -0.098 nan 8.240 nan 0.000 0.538 328 S N 0.779 116.450 115.700 -0.049 0.000 2.693 328 S HA 0.707 5.178 4.470 0.002 0.000 0.276 328 S C 0.025 174.582 174.600 -0.072 0.000 1.192 328 S CA -0.635 57.527 58.200 -0.063 0.000 0.994 328 S CB 1.363 64.510 63.200 -0.088 0.000 1.012 328 S HN 0.220 nan 8.310 nan 0.000 0.550 329 S N 2.064 117.727 115.700 -0.061 0.000 2.610 329 S HA 0.366 4.837 4.470 0.002 0.000 0.273 329 S C -1.775 172.775 174.600 -0.083 0.000 1.274 329 S CA -1.170 56.993 58.200 -0.060 0.000 1.023 329 S CB 0.865 64.040 63.200 -0.041 0.000 0.962 329 S HN 0.607 nan 8.310 nan 0.000 0.523 330 P HA -0.065 nan 4.420 nan 0.000 0.220 330 P C 0.285 177.519 177.300 -0.111 0.000 1.144 330 P CA 1.144 64.177 63.100 -0.110 0.000 0.800 330 P CB 0.110 31.761 31.700 -0.082 0.000 0.772 331 N N -1.460 117.192 118.700 -0.082 0.000 2.305 331 N HA 0.065 4.806 4.740 0.002 0.000 0.248 331 N C -0.552 174.923 175.510 -0.058 0.000 1.290 331 N CA -0.082 52.925 53.050 -0.073 0.000 0.873 331 N CB 0.233 38.686 38.487 -0.057 0.000 1.261 331 N HN 0.080 nan 8.380 nan 0.000 0.504 332 D N 0.677 121.040 120.400 -0.062 0.000 2.400 332 D HA 0.064 4.705 4.640 0.002 0.000 0.238 332 D C 0.377 176.649 176.300 -0.048 0.000 1.157 332 D CA 0.410 54.380 54.000 -0.051 0.000 0.889 332 D CB 1.696 42.464 40.800 -0.054 0.000 1.199 332 D HN -0.197 nan 8.370 nan 0.000 0.436 333 V N 2.133 122.027 119.914 -0.035 0.000 2.384 333 V HA 0.231 4.353 4.120 0.002 0.000 0.287 333 V C 0.246 176.323 176.094 -0.027 0.000 1.020 333 V CA -0.792 61.492 62.300 -0.027 0.000 0.850 333 V CB 1.802 33.616 31.823 -0.016 0.000 0.987 333 V HN 0.228 nan 8.190 nan 0.000 0.436 334 V N 3.677 123.571 119.914 -0.033 0.000 2.539 334 V HA 0.433 4.554 4.120 0.002 0.000 0.292 334 V C 0.489 176.569 176.094 -0.025 0.000 1.045 334 V CA -0.223 62.056 62.300 -0.036 0.000 0.945 334 V CB 2.012 33.799 31.823 -0.059 0.000 0.993 334 V HN 0.867 nan 8.190 nan 0.000 0.464 335 S N 5.468 121.161 115.700 -0.012 0.000 2.423 335 S HA 0.444 4.915 4.470 0.002 0.000 0.317 335 S C -1.704 172.906 174.600 0.018 0.000 1.065 335 S CA -1.304 56.899 58.200 0.004 0.000 1.111 335 S CB 1.083 64.291 63.200 0.014 0.000 0.968 335 S HN 0.666 nan 8.310 nan 0.000 0.474 336 P HA 0.118 nan 4.420 nan 0.000 0.255 336 P C 1.088 178.481 177.300 0.155 0.000 1.427 336 P CA -0.082 63.060 63.100 0.070 0.000 0.863 336 P CB -0.292 31.423 31.700 0.026 0.000 1.444 337 S N -0.122 115.643 115.700 0.109 0.000 2.382 337 S HA -0.207 4.265 4.470 0.002 0.000 0.228 337 S C 1.957 176.629 174.600 0.121 0.000 1.027 337 S CA 1.212 59.480 58.200 0.114 0.000 0.991 337 S CB -0.701 62.552 63.200 0.088 0.000 0.823 337 S HN 0.124 nan 8.310 nan 0.000 0.469 338 E N 0.946 121.220 120.200 0.124 0.000 2.158 338 E HA 0.026 4.378 4.350 0.002 0.000 0.191 338 E C 1.573 178.258 176.600 0.142 0.000 0.982 338 E CA 0.733 57.201 56.400 0.113 0.000 0.823 338 E CB -0.521 29.239 29.700 0.099 0.000 0.766 338 E HN 0.642 nan 8.360 nan 0.000 0.468 339 F N 1.114 121.092 119.950 0.047 0.000 2.163 339 F HA -0.007 4.522 4.527 0.002 0.000 0.297 339 F C 2.043 177.891 175.800 0.079 0.000 1.094 339 F CA 1.560 59.600 58.000 0.067 0.000 1.290 339 F CB -0.138 38.902 39.000 0.068 0.000 1.017 339 F HN -0.074 nan 8.300 nan 0.000 0.483 340 K N -0.062 120.363 120.400 0.041 0.000 2.032 340 K HA -0.182 4.139 4.320 0.002 0.000 0.209 340 K C 1.938 178.480 176.600 -0.096 0.000 1.048 340 K CA 2.086 58.333 56.287 -0.067 0.000 0.927 340 K CB -0.541 31.994 32.500 0.059 0.000 0.712 340 K HN 0.286 nan 8.250 nan 0.000 0.441 341 T N 1.547 116.087 114.554 -0.023 0.000 2.699 341 T HA -0.150 4.201 4.350 0.002 0.000 0.268 341 T C 1.817 176.502 174.700 -0.025 0.000 1.036 341 T CA 1.316 63.414 62.100 -0.002 0.000 1.147 341 T CB -0.119 68.769 68.868 0.034 0.000 0.862 341 T HN 0.308 nan 8.240 nan 0.000 0.446 342 Q N 0.265 120.016 119.800 -0.081 0.000 2.079 342 Q HA 0.059 4.401 4.340 0.002 0.000 0.200 342 Q C 2.395 178.320 176.000 -0.125 0.000 0.974 342 Q CA 0.908 56.666 55.803 -0.075 0.000 0.840 342 Q CB -0.704 27.987 28.738 -0.077 0.000 0.898 342 Q HN 0.454 nan 8.270 nan 0.000 0.430 343 I N 1.735 122.108 120.570 -0.328 0.000 2.493 343 I HA -0.245 3.927 4.170 0.002 0.000 0.254 343 I C 2.282 178.429 176.117 0.050 0.000 1.160 343 I CA 1.330 62.500 61.300 -0.216 0.000 1.445 343 I CB -0.265 37.512 38.000 -0.373 0.000 1.086 343 I HN 0.281 nan 8.210 nan 0.000 0.433 344 Q N -0.829 118.997 119.800 0.042 0.000 2.311 344 Q HA -0.128 4.213 4.340 0.002 0.000 0.203 344 Q C 2.061 178.104 176.000 0.070 0.000 0.954 344 Q CA 0.641 56.508 55.803 0.107 0.000 0.885 344 Q CB -0.287 28.494 28.738 0.072 0.000 0.963 344 Q HN 0.243 nan 8.270 nan 0.000 0.471 345 R N 0.095 120.641 120.500 0.077 0.000 2.073 345 R HA -0.074 4.268 4.340 0.002 0.000 0.229 345 R C 1.814 178.188 176.300 0.123 0.000 1.120 345 R CA 1.626 57.796 56.100 0.116 0.000 0.967 345 R CB -0.725 29.679 30.300 0.173 0.000 0.862 345 R HN 0.433 nan 8.270 nan 0.000 0.436 346 Y N -0.170 120.079 120.300 -0.084 0.000 2.133 346 Y HA 0.092 4.644 4.550 0.002 0.000 0.287 346 Y C 0.230 176.064 175.900 -0.110 0.000 1.134 346 Y CA 1.166 59.079 58.100 -0.312 0.000 1.133 346 Y CB 0.120 38.323 38.460 -0.429 0.000 0.987 346 Y HN 0.015 nan 8.280 nan 0.000 0.502 347 A N 0.354 123.236 122.820 0.103 0.000 2.644 347 A HA 0.403 4.724 4.320 0.002 0.000 0.343 347 A C -2.068 175.468 177.584 -0.080 0.000 1.324 347 A CA -1.451 50.574 52.037 -0.020 0.000 0.846 347 A CB 0.056 19.144 19.000 0.147 0.000 1.128 347 A HN 0.233 nan 8.150 nan 0.000 0.484 348 P HA -0.267 nan 4.420 nan 0.000 0.218 348 P C 1.637 178.813 177.300 -0.207 0.000 1.146 348 P CA 1.236 64.260 63.100 -0.127 0.000 0.820 348 P CB 0.010 31.637 31.700 -0.122 0.000 0.778 349 R N -1.088 119.166 120.500 -0.410 0.000 2.303 349 R HA -0.083 4.258 4.340 0.002 0.000 0.225 349 R C 0.865 176.832 176.300 -0.556 0.000 1.114 349 R CA 1.368 57.132 56.100 -0.560 0.000 1.007 349 R CB -1.210 28.593 30.300 -0.829 0.000 0.861 349 R HN 0.187 nan 8.270 nan 0.000 0.471 350 F N 0.971 120.859 119.950 -0.105 0.000 2.695 350 F HA 0.255 4.783 4.527 0.002 0.000 0.303 350 F C 0.673 176.436 175.800 -0.062 0.000 1.091 350 F CA -0.802 57.192 58.000 -0.010 0.000 1.300 350 F CB 0.338 39.422 39.000 0.139 0.000 1.071 350 F HN -0.278 nan 8.300 nan 0.000 0.578 351 V N 1.113 121.035 119.914 0.013 0.000 2.694 351 V HA 0.351 4.473 4.120 0.002 0.000 0.306 351 V C 0.971 176.975 176.094 -0.151 0.000 1.054 351 V CA 0.808 63.066 62.300 -0.070 0.000 1.161 351 V CB -0.058 31.727 31.823 -0.063 0.000 0.916 351 V HN 0.644 nan 8.190 nan 0.000 0.490 352 G N 4.804 113.401 108.800 -0.338 0.000 2.584 352 G HA2 -0.241 3.720 3.960 0.002 0.000 0.229 352 G HA3 -0.241 3.720 3.960 0.002 0.000 0.229 352 G C -0.677 173.721 174.900 -0.837 0.000 1.320 352 G CA 0.307 45.107 45.100 -0.500 0.000 0.891 352 G HN 0.840 nan 8.290 nan 0.000 0.573 353 Y N 1.345 121.707 120.300 0.104 0.000 2.577 353 Y HA 0.403 4.954 4.550 0.002 0.000 0.307 353 Y C 0.683 176.663 175.900 0.133 0.000 0.940 353 Y CA -0.915 57.260 58.100 0.125 0.000 1.132 353 Y CB 0.338 38.853 38.460 0.091 0.000 1.184 353 Y HN 0.417 nan 8.280 nan 0.000 0.611 354 N N 1.229 120.038 118.700 0.182 0.000 2.508 354 N HA 0.219 4.960 4.740 0.002 0.000 0.285 354 N C -0.236 175.388 175.510 0.189 0.000 1.144 354 N CA -0.536 52.604 53.050 0.150 0.000 0.978 354 N CB 1.008 39.533 38.487 0.063 0.000 1.180 354 N HN 0.406 nan 8.380 nan 0.000 0.484 355 Q N 1.214 121.110 119.800 0.160 0.000 2.352 355 Q HA 0.168 4.510 4.340 0.002 0.000 0.260 355 Q C -0.461 175.517 176.000 -0.038 0.000 0.976 355 Q CA 0.271 56.178 55.803 0.173 0.000 0.881 355 Q CB 0.818 29.667 28.738 0.184 0.000 1.235 355 Q HN 0.400 nan 8.270 nan 0.000 0.419 356 Q N 0.299 119.915 119.800 -0.306 0.000 2.544 356 Q HA 0.230 4.572 4.340 0.002 0.000 0.291 356 Q C -1.439 174.419 176.000 -0.236 0.000 1.068 356 Q CA -0.689 54.807 55.803 -0.513 0.000 0.785 356 Q CB 1.914 30.059 28.738 -0.989 0.000 1.481 356 Q HN 0.526 nan 8.270 nan 0.000 0.430 357 D N -0.188 120.177 120.400 -0.058 0.000 2.304 357 D HA 0.239 4.880 4.640 0.002 0.000 0.250 357 D C -0.212 176.189 176.300 0.168 0.000 1.107 357 D CA 0.207 54.314 54.000 0.179 0.000 0.885 357 D CB 1.766 42.696 40.800 0.217 0.000 1.192 357 D HN 0.675 nan 8.370 nan 0.000 0.436 358 A N 3.971 126.891 122.820 0.166 0.000 2.021 358 A HA -0.116 4.205 4.320 0.002 0.000 0.216 358 A C 1.878 179.582 177.584 0.200 0.000 1.163 358 A CA 0.547 52.621 52.037 0.062 0.000 0.676 358 A CB -0.145 18.577 19.000 -0.464 0.000 0.818 358 A HN 0.672 nan 8.150 nan 0.000 0.453 359 Q N 0.251 120.152 119.800 0.169 0.000 2.083 359 Q HA -0.194 4.148 4.340 0.002 0.000 0.198 359 Q C 1.926 177.942 176.000 0.027 0.000 0.969 359 Q CA 1.885 57.646 55.803 -0.069 0.000 0.838 359 Q CB -0.186 28.216 28.738 -0.561 0.000 0.900 359 Q HN 0.810 nan 8.270 nan 0.000 0.436 360 E N -0.519 119.778 120.200 0.161 0.000 2.049 360 E HA -0.213 4.138 4.350 0.002 0.000 0.198 360 E C 1.883 178.773 176.600 0.484 0.000 1.007 360 E CA 1.355 57.935 56.400 0.300 0.000 0.809 360 E CB -0.347 29.535 29.700 0.304 0.000 0.749 360 E HN 0.316 nan 8.360 nan 0.000 0.450 361 F N 1.112 121.271 119.950 0.348 0.000 2.091 361 F HA -0.235 4.293 4.527 0.002 0.000 0.299 361 F C 2.116 177.985 175.800 0.115 0.000 1.103 361 F CA 1.710 59.828 58.000 0.197 0.000 1.228 361 F CB -0.495 38.546 39.000 0.068 0.000 0.984 361 F HN 0.176 nan 8.300 nan 0.000 0.477 362 L N 0.581 121.822 121.223 0.029 0.000 2.042 362 L HA -0.180 4.161 4.340 0.002 0.000 0.210 362 L C 2.451 179.190 176.870 -0.219 0.000 1.076 362 L CA 1.654 56.432 54.840 -0.104 0.000 0.749 362 L CB -0.694 41.370 42.059 0.009 0.000 0.893 362 L HN -0.045 nan 8.230 nan 0.000 0.432 363 R N -0.726 119.681 120.500 -0.155 0.000 2.066 363 R HA -0.110 4.231 4.340 0.002 0.000 0.232 363 R C 2.274 178.380 176.300 -0.324 0.000 1.131 363 R CA 1.867 57.808 56.100 -0.265 0.000 0.955 363 R CB -1.207 28.936 30.300 -0.261 0.000 0.851 363 R HN 0.408 nan 8.270 nan 0.000 0.432 364 F N 0.655 120.507 119.950 -0.163 0.000 2.134 364 F HA -0.198 4.330 4.527 0.002 0.000 0.299 364 F C 2.318 177.954 175.800 -0.273 0.000 1.097 364 F CA 0.969 58.917 58.000 -0.086 0.000 1.264 364 F CB -0.540 38.564 39.000 0.173 0.000 1.001 364 F HN -0.008 nan 8.300 nan 0.000 0.479 365 L N 0.022 121.028 121.223 -0.362 0.000 2.027 365 L HA -0.161 4.181 4.340 0.002 0.000 0.206 365 L C 2.052 178.663 176.870 -0.432 0.000 1.074 365 L CA 1.750 56.295 54.840 -0.491 0.000 0.745 365 L CB -0.840 40.827 42.059 -0.653 0.000 0.898 365 L HN 0.103 nan 8.230 nan 0.000 0.433 366 L N -0.531 120.453 121.223 -0.398 0.000 2.083 366 L HA -0.220 4.122 4.340 0.002 0.000 0.209 366 L C 2.282 178.933 176.870 -0.366 0.000 1.083 366 L CA 1.621 56.246 54.840 -0.358 0.000 0.752 366 L CB -0.760 41.084 42.059 -0.359 0.000 0.899 366 L HN 0.410 nan 8.230 nan 0.000 0.433 367 D N 0.103 120.238 120.400 -0.443 0.000 2.104 367 D HA -0.176 4.465 4.640 0.002 0.000 0.194 367 D C 2.132 178.260 176.300 -0.286 0.000 0.994 367 D CA 1.564 55.340 54.000 -0.374 0.000 0.830 367 D CB -0.067 40.541 40.800 -0.319 0.000 0.959 367 D HN 0.215 nan 8.370 nan 0.000 0.452 368 G N -0.002 108.439 108.800 -0.598 0.000 2.418 368 G HA2 -0.183 3.779 3.960 0.002 0.000 0.217 368 G HA3 -0.183 3.779 3.960 0.002 0.000 0.217 368 G C 1.739 176.306 174.900 -0.555 0.000 1.158 368 G CA 0.679 45.091 45.100 -1.145 0.000 0.771 368 G HN 0.336 nan 8.290 nan 0.000 0.545 369 L N -0.439 120.545 121.223 -0.399 0.000 2.072 369 L HA -0.015 4.327 4.340 0.002 0.000 0.205 369 L C 2.622 179.428 176.870 -0.107 0.000 1.079 369 L CA 1.465 56.155 54.840 -0.249 0.000 0.752 369 L CB -0.539 41.332 42.059 -0.312 0.000 0.906 369 L HN 0.364 nan 8.230 nan 0.000 0.436 370 H N 0.390 119.380 119.070 -0.134 0.000 2.321 370 H HA -0.149 4.409 4.556 0.002 0.000 0.300 370 H C 2.090 177.407 175.328 -0.019 0.000 1.087 370 H CA 1.954 57.993 56.048 -0.014 0.000 1.319 370 H CB 0.021 29.811 29.762 0.047 0.000 1.379 370 H HN 0.180 nan 8.280 nan 0.000 0.501 371 N N 0.479 119.055 118.700 -0.206 0.000 2.205 371 N HA -0.124 4.618 4.740 0.002 0.000 0.186 371 N C 1.420 176.861 175.510 -0.116 0.000 1.015 371 N CA 1.294 54.247 53.050 -0.162 0.000 0.862 371 N CB -0.106 38.406 38.487 0.041 0.000 0.986 371 N HN 0.553 nan 8.380 nan 0.000 0.429 372 E N -0.054 120.058 120.200 -0.147 0.000 2.371 372 E HA 0.013 4.365 4.350 0.002 0.000 0.194 372 E C 1.187 177.535 176.600 -0.420 0.000 1.012 372 E CA 0.315 56.594 56.400 -0.202 0.000 0.860 372 E CB 0.351 29.994 29.700 -0.095 0.000 0.811 372 E HN 0.347 nan 8.360 nan 0.000 0.502 373 V N -1.040 118.709 119.914 -0.275 0.000 3.176 373 V HA 0.276 4.397 4.120 0.002 0.000 0.332 373 V C 0.358 176.373 176.094 -0.130 0.000 1.414 373 V CA -0.827 61.358 62.300 -0.192 0.000 1.133 373 V CB -0.434 31.431 31.823 0.069 0.000 1.088 373 V HN -0.108 nan 8.190 nan 0.000 0.473 374 N N 2.046 120.642 118.700 -0.173 0.000 2.440 374 N HA 0.121 4.863 4.740 0.002 0.000 0.265 374 N C 1.141 176.707 175.510 0.092 0.000 1.239 374 N CA 0.338 53.324 53.050 -0.107 0.000 0.909 374 N CB 0.838 39.209 38.487 -0.194 0.000 1.066 374 N HN 0.394 nan 8.380 nan 0.000 0.474 375 R N 1.640 122.168 120.500 0.046 0.000 2.241 375 R HA 0.007 4.349 4.340 0.002 0.000 0.224 375 R C 0.110 176.432 176.300 0.038 0.000 1.101 375 R CA 0.575 56.710 56.100 0.059 0.000 0.995 375 R CB 0.109 30.426 30.300 0.027 0.000 0.870 375 R HN 0.296 nan 8.270 nan 0.000 0.463 376 V N 1.590 121.511 119.914 0.011 0.000 2.368 376 V HA 0.042 4.164 4.120 0.002 0.000 0.266 376 V C 1.140 177.203 176.094 -0.052 0.000 1.045 376 V CA 0.043 62.328 62.300 -0.025 0.000 0.899 376 V CB 1.254 33.049 31.823 -0.046 0.000 1.006 376 V HN 0.339 nan 8.190 nan 0.000 0.470 377 T N 2.136 116.632 114.554 -0.096 0.000 3.039 377 T HA 0.212 4.564 4.350 0.002 0.000 0.250 377 T C 0.471 175.072 174.700 -0.166 0.000 1.052 377 T CA 0.181 62.145 62.100 -0.227 0.000 1.125 377 T CB 0.447 69.179 68.868 -0.227 0.000 0.908 377 T HN 0.304 nan 8.240 nan 0.000 0.473 378 L N 2.117 123.284 121.223 -0.094 0.000 2.372 378 L HA 0.560 4.901 4.340 0.002 0.000 0.273 378 L C -0.983 175.859 176.870 -0.046 0.000 0.989 378 L CA -0.609 54.193 54.840 -0.064 0.000 0.841 378 L CB 1.647 43.676 42.059 -0.049 0.000 1.225 378 L HN 0.096 nan 8.230 nan 0.000 0.414 379 R N 5.810 126.287 120.500 -0.038 0.000 2.401 379 R HA 0.314 4.656 4.340 0.002 0.000 0.299 379 R C -1.996 174.291 176.300 -0.021 0.000 1.064 379 R CA -1.141 54.941 56.100 -0.030 0.000 1.000 379 R CB 0.409 30.696 30.300 -0.020 0.000 0.973 379 R HN 0.501 nan 8.270 nan 0.000 0.438 380 P HA 0.098 nan 4.420 nan 0.000 0.275 380 P C -0.838 176.460 177.300 -0.004 0.000 1.227 380 P CA -0.375 62.717 63.100 -0.013 0.000 0.781 380 P CB 1.112 32.803 31.700 -0.015 0.000 0.906 384 P HA 0.261 nan 4.420 nan 0.000 0.219 384 P C -0.608 176.731 177.300 0.064 0.000 1.847 384 P CA -0.310 62.827 63.100 0.062 0.000 1.110 384 P CB 0.028 31.764 31.700 0.060 0.000 1.839 385 E N 1.633 121.874 120.200 0.069 0.000 2.376 385 E HA 0.149 4.500 4.350 0.002 0.000 0.254 385 E C -0.611 176.045 176.600 0.093 0.000 1.213 385 E CA -0.572 55.874 56.400 0.077 0.000 0.945 385 E CB 0.520 30.269 29.700 0.081 0.000 1.057 385 E HN 0.079 nan 8.360 nan 0.000 0.479 386 N N 0.751 119.517 118.700 0.110 0.000 2.419 386 N HA 0.197 4.938 4.740 0.002 0.000 0.264 386 N C -0.257 175.360 175.510 0.179 0.000 1.031 386 N CA -0.206 52.921 53.050 0.127 0.000 0.951 386 N CB 0.914 39.469 38.487 0.113 0.000 1.101 386 N HN 0.422 nan 8.380 nan 0.000 0.488 387 L N 1.643 122.919 121.223 0.087 0.000 3.017 387 L HA 0.224 4.565 4.340 0.002 0.000 0.255 387 L C 0.385 177.145 176.870 -0.185 0.000 1.247 387 L CA -0.164 54.608 54.840 -0.112 0.000 1.038 387 L CB 0.300 42.313 42.059 -0.076 0.000 1.380 387 L HN 0.234 nan 8.230 nan 0.000 0.548 388 D N -0.178 120.244 120.400 0.036 0.000 2.310 388 D HA -0.155 4.487 4.640 0.002 0.000 0.212 388 D C 1.994 178.349 176.300 0.092 0.000 0.965 388 D CA 1.038 55.099 54.000 0.102 0.000 0.879 388 D CB 0.077 40.967 40.800 0.151 0.000 0.921 388 D HN 0.475 nan 8.370 nan 0.000 0.510 389 H N -0.639 118.472 119.070 0.068 0.000 2.555 389 H HA 0.130 4.687 4.556 0.002 0.000 0.269 389 H C 0.487 175.849 175.328 0.056 0.000 0.988 389 H CA 0.090 56.170 56.048 0.055 0.000 1.178 389 H CB -0.258 29.529 29.762 0.041 0.000 1.373 389 H HN 0.123 nan 8.280 nan 0.000 0.588 390 L N 2.234 123.317 121.223 -0.234 0.000 2.325 390 L HA 0.379 4.720 4.340 0.002 0.000 0.278 390 L C -2.175 174.673 176.870 -0.037 0.000 1.023 390 L CA -2.320 52.430 54.840 -0.149 0.000 0.811 390 L CB 1.538 43.451 42.059 -0.243 0.000 1.249 390 L HN -0.098 nan 8.230 nan 0.000 0.431 391 P HA -0.020 nan 4.420 nan 0.000 0.264 391 P C -0.365 176.950 177.300 0.025 0.000 1.183 391 P CA -0.097 63.015 63.100 0.019 0.000 0.763 391 P CB 0.389 32.099 31.700 0.017 0.000 0.807 392 D N 0.900 121.343 120.400 0.071 0.000 2.371 392 D HA -0.169 4.473 4.640 0.002 0.000 0.221 392 D C 0.807 177.185 176.300 0.129 0.000 0.986 392 D CA 0.678 54.772 54.000 0.156 0.000 0.899 392 D CB -0.497 40.460 40.800 0.262 0.000 0.902 392 D HN 0.404 nan 8.370 nan 0.000 0.530 393 D N 0.597 121.029 120.400 0.054 0.000 2.183 393 D HA -0.196 4.445 4.640 0.002 0.000 0.203 393 D C 1.623 177.862 176.300 -0.102 0.000 0.969 393 D CA 0.651 54.636 54.000 -0.026 0.000 0.842 393 D CB -0.113 40.692 40.800 0.008 0.000 0.957 393 D HN 0.147 nan 8.370 nan 0.000 0.484 394 E N 2.055 122.216 120.200 -0.065 0.000 2.072 394 E HA -0.168 4.184 4.350 0.002 0.000 0.190 394 E C 2.171 178.701 176.600 -0.118 0.000 0.982 394 E CA 1.369 57.726 56.400 -0.071 0.000 0.803 394 E CB -0.205 29.473 29.700 -0.037 0.000 0.755 394 E HN 0.489 nan 8.360 nan 0.000 0.453 395 K N -0.743 119.578 120.400 -0.131 0.000 2.148 395 K HA -0.015 4.306 4.320 0.002 0.000 0.204 395 K C 2.141 178.477 176.600 -0.440 0.000 1.050 395 K CA 1.374 57.567 56.287 -0.156 0.000 0.942 395 K CB -0.582 31.907 32.500 -0.019 0.000 0.724 395 K HN 0.124 nan 8.250 nan 0.000 0.446 396 G N 1.767 109.997 108.800 -0.950 0.000 2.491 396 G HA2 -0.289 3.673 3.960 0.002 0.000 0.218 396 G HA3 -0.289 3.673 3.960 0.002 0.000 0.218 396 G C 1.578 176.179 174.900 -0.497 0.000 1.180 396 G CA 0.927 45.133 45.100 -1.490 0.000 0.774 396 G HN 0.305 nan 8.290 nan 0.000 0.562 397 R N -0.406 119.940 120.500 -0.256 0.000 2.081 397 R HA -0.052 4.290 4.340 0.002 0.000 0.235 397 R C 2.893 179.219 176.300 0.042 0.000 1.131 397 R CA 1.297 57.378 56.100 -0.032 0.000 0.960 397 R CB -0.220 30.066 30.300 -0.024 0.000 0.856 397 R HN 0.352 nan 8.270 nan 0.000 0.436 398 Q N -0.164 119.621 119.800 -0.025 0.000 2.084 398 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 398 Q C 2.109 178.136 176.000 0.044 0.000 0.978 398 Q CA 1.196 57.006 55.803 0.012 0.000 0.844 398 Q CB -0.103 28.633 28.738 -0.004 0.000 0.898 398 Q HN 0.282 nan 8.270 nan 0.000 0.426 399 M N -0.616 119.000 119.600 0.028 0.000 2.086 399 M HA -0.181 4.300 4.480 0.002 0.000 0.261 399 M C 1.840 178.258 176.300 0.195 0.000 1.067 399 M CA 1.171 56.537 55.300 0.109 0.000 1.116 399 M CB -1.404 31.274 32.600 0.129 0.000 1.348 399 M HN 0.405 nan 8.290 nan 0.000 0.407 400 W N 2.327 123.619 121.300 -0.013 0.000 2.315 400 W HA -0.332 4.330 4.660 0.003 0.000 0.323 400 W C 2.465 179.033 176.519 0.082 0.000 1.233 400 W CA 2.421 59.792 57.345 0.044 0.000 1.267 400 W CB -0.346 29.101 29.460 -0.021 0.000 1.160 400 W HN 0.355 nan 8.180 nan 0.000 0.474 401 R N 0.695 121.210 120.500 0.025 0.000 2.127 401 R HA -0.156 4.186 4.340 0.002 0.000 0.238 401 R C 2.141 178.396 176.300 -0.075 0.000 1.134 401 R CA 1.858 57.910 56.100 -0.080 0.000 0.975 401 R CB -0.842 29.459 30.300 0.002 0.000 0.865 401 R HN 0.098 nan 8.270 nan 0.000 0.447 402 K N -0.244 120.155 120.400 -0.002 0.000 2.057 402 K HA -0.186 4.136 4.320 0.002 0.000 0.206 402 K C 1.962 178.568 176.600 0.010 0.000 1.050 402 K CA 1.561 57.858 56.287 0.016 0.000 0.935 402 K CB -0.330 32.208 32.500 0.064 0.000 0.715 402 K HN 0.166 nan 8.250 nan 0.000 0.439 403 Y N 1.706 121.937 120.300 -0.115 0.000 2.165 403 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 403 Y C 1.728 177.482 175.900 -0.243 0.000 1.155 403 Y CA 1.355 59.359 58.100 -0.160 0.000 1.164 403 Y CB -0.277 38.070 38.460 -0.188 0.000 0.978 403 Y HN -0.023 nan 8.280 nan 0.000 0.513 404 L N 0.492 121.439 121.223 -0.460 0.000 2.275 404 L HA -0.156 4.186 4.340 0.002 0.000 0.215 404 L C 2.160 178.849 176.870 -0.302 0.000 1.119 404 L CA 1.623 56.163 54.840 -0.500 0.000 0.790 404 L CB -0.538 41.215 42.059 -0.509 0.000 0.919 404 L HN 0.434 nan 8.230 nan 0.000 0.443 405 E N -0.382 119.690 120.200 -0.212 0.000 2.478 405 E HA -0.105 4.246 4.350 0.002 0.000 0.194 405 E C 1.756 178.281 176.600 -0.125 0.000 1.045 405 E CA 0.136 56.456 56.400 -0.133 0.000 0.868 405 E CB 0.196 29.848 29.700 -0.079 0.000 0.885 405 E HN 0.485 nan 8.360 nan 0.000 0.505 406 R N 0.325 120.716 120.500 -0.181 0.000 2.191 406 R HA 0.148 4.489 4.340 0.002 0.000 0.196 406 R C 0.061 176.260 176.300 -0.169 0.000 0.991 406 R CA 0.377 56.390 56.100 -0.145 0.000 1.075 406 R CB 0.521 30.762 30.300 -0.098 0.000 1.040 406 R HN 0.030 nan 8.270 nan 0.000 0.526 407 E N 1.428 121.416 120.200 -0.354 0.000 2.182 407 E HA 0.203 4.555 4.350 0.002 0.000 0.258 407 E C -1.463 175.038 176.600 -0.166 0.000 0.879 407 E CA -0.269 56.014 56.400 -0.196 0.000 0.754 407 E CB 1.847 31.307 29.700 -0.401 0.000 1.162 407 E HN -0.045 nan 8.360 nan 0.000 0.419 408 D N 2.055 122.484 120.400 0.050 0.000 2.411 408 D HA 0.149 4.791 4.640 0.002 0.000 0.239 408 D C -1.171 175.168 176.300 0.065 0.000 1.307 408 D CA -0.147 53.854 54.000 0.003 0.000 0.930 408 D CB 0.438 41.194 40.800 -0.073 0.000 1.395 408 D HN 0.314 nan 8.370 nan 0.000 0.536 409 S N 1.870 117.660 115.700 0.150 0.000 2.697 409 S HA 0.508 4.979 4.470 0.002 0.000 0.289 409 S C 0.954 175.579 174.600 0.042 0.000 1.149 409 S CA -0.825 57.436 58.200 0.102 0.000 0.850 409 S CB 2.458 65.735 63.200 0.130 0.000 1.151 409 S HN 0.152 nan 8.310 nan 0.000 0.491 410 R N 0.107 120.567 120.500 -0.067 0.000 2.152 410 R HA 0.055 4.396 4.340 0.002 0.000 0.232 410 R C 1.755 177.936 176.300 -0.198 0.000 1.117 410 R CA 1.800 57.752 56.100 -0.246 0.000 0.981 410 R CB -0.797 29.096 30.300 -0.678 0.000 0.870 410 R HN 0.765 nan 8.270 nan 0.000 0.451 411 I N -0.491 120.062 120.570 -0.028 0.000 2.252 411 I HA -0.066 4.105 4.170 0.002 0.000 0.245 411 I C 2.241 178.428 176.117 0.117 0.000 1.102 411 I CA 1.626 63.024 61.300 0.164 0.000 1.385 411 I CB -1.713 36.499 38.000 0.354 0.000 1.064 411 I HN 0.371 nan 8.210 nan 0.000 0.414 412 G N 1.147 109.975 108.800 0.047 0.000 2.418 412 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 412 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 412 G C 1.231 175.990 174.900 -0.234 0.000 1.158 412 G CA 0.765 45.677 45.100 -0.312 0.000 0.771 412 G HN 0.296 nan 8.290 nan 0.000 0.545 413 D N 0.575 120.911 120.400 -0.107 0.000 2.170 413 D HA -0.146 4.495 4.640 0.002 0.000 0.193 413 D C 2.522 178.736 176.300 -0.144 0.000 1.004 413 D CA 0.882 54.828 54.000 -0.090 0.000 0.860 413 D CB -0.237 40.510 40.800 -0.089 0.000 0.931 413 D HN 0.375 nan 8.370 nan 0.000 0.448 414 L N -1.607 119.494 121.223 -0.203 0.000 2.102 414 L HA 0.021 4.362 4.340 0.002 0.000 0.202 414 L C 1.998 178.605 176.870 -0.438 0.000 1.076 414 L CA 0.625 55.258 54.840 -0.345 0.000 0.761 414 L CB -0.273 41.493 42.059 -0.489 0.000 0.921 414 L HN -0.062 nan 8.230 nan 0.000 0.444 415 F N -0.631 119.139 119.950 -0.300 0.000 2.714 415 F HA 0.127 4.655 4.527 0.002 0.000 0.294 415 F C 0.862 176.310 175.800 -0.586 0.000 1.120 415 F CA -0.220 57.574 58.000 -0.344 0.000 1.398 415 F CB 0.178 39.030 39.000 -0.248 0.000 1.120 415 F HN -0.288 nan 8.300 nan 0.000 0.589 416 V N 0.744 120.291 119.914 -0.612 0.000 2.461 416 V HA 0.584 4.705 4.120 0.002 0.000 0.275 416 V C 0.659 176.440 176.094 -0.522 0.000 1.047 416 V CA -0.467 61.407 62.300 -0.710 0.000 0.955 416 V CB 0.396 31.890 31.823 -0.550 0.000 0.988 416 V HN 0.209 nan 8.190 nan 0.000 0.471 417 G N 3.420 111.584 108.800 -1.060 0.000 2.820 417 G HA2 0.621 4.582 3.960 0.002 0.000 0.291 417 G HA3 0.621 4.582 3.960 0.002 0.000 0.291 417 G C -1.205 173.136 174.900 -0.932 0.000 1.323 417 G CA -0.539 43.852 45.100 -1.181 0.000 1.055 417 G HN 0.581 nan 8.290 nan 0.000 0.520 418 Q N -0.295 119.247 119.800 -0.431 0.000 2.292 418 Q HA 0.478 4.819 4.340 0.002 0.000 0.270 418 Q C -1.096 175.060 176.000 0.259 0.000 1.024 418 Q CA -0.528 55.257 55.803 -0.029 0.000 0.768 418 Q CB 1.822 30.464 28.738 -0.161 0.000 1.250 418 Q HN 0.414 nan 8.270 nan 0.000 0.447 419 L N 3.219 124.648 121.223 0.342 0.000 2.350 419 L HA 0.455 4.796 4.340 0.002 0.000 0.275 419 L C -0.049 176.923 176.870 0.170 0.000 1.099 419 L CA -0.268 54.673 54.840 0.170 0.000 0.808 419 L CB 1.066 43.130 42.059 0.008 0.000 1.149 419 L HN 0.443 nan 8.230 nan 0.000 0.442 420 K N 1.953 122.413 120.400 0.100 0.000 2.235 420 K HA 0.361 4.682 4.320 0.002 0.000 0.266 420 K C -0.860 175.711 176.600 -0.049 0.000 0.980 420 K CA -0.304 55.889 56.287 -0.158 0.000 0.849 420 K CB 1.588 34.026 32.500 -0.104 0.000 1.098 420 K HN 0.487 nan 8.250 nan 0.000 0.445 421 S N 2.378 117.954 115.700 -0.207 0.000 2.474 421 S HA 0.349 4.820 4.470 0.002 0.000 0.321 421 S C -1.232 173.190 174.600 -0.297 0.000 1.080 421 S CA -0.601 57.462 58.200 -0.229 0.000 1.106 421 S CB 0.897 63.958 63.200 -0.231 0.000 0.984 421 S HN 0.559 nan 8.310 nan 0.000 0.464 422 S N 4.652 120.192 115.700 -0.266 0.000 2.456 422 S HA 0.538 5.010 4.470 0.002 0.000 0.316 422 S C -0.909 173.559 174.600 -0.221 0.000 1.089 422 S CA -0.590 57.471 58.200 -0.232 0.000 1.101 422 S CB 1.075 64.168 63.200 -0.178 0.000 0.995 422 S HN 0.700 nan 8.310 nan 0.000 0.468 423 L N 4.116 125.216 121.223 -0.206 0.000 2.345 423 L HA 0.487 4.828 4.340 0.002 0.000 0.274 423 L C -0.589 176.194 176.870 -0.145 0.000 0.999 423 L CA 0.099 54.837 54.840 -0.170 0.000 0.849 423 L CB 1.091 43.061 42.059 -0.148 0.000 1.220 423 L HN 0.540 nan 8.230 nan 0.000 0.422 424 T N 3.688 118.168 114.554 -0.123 0.000 2.733 424 T HA 0.164 4.515 4.350 0.002 0.000 0.294 424 T C -0.058 174.612 174.700 -0.050 0.000 0.956 424 T CA -0.229 61.814 62.100 -0.095 0.000 0.987 424 T CB 0.559 69.376 68.868 -0.086 0.000 0.920 424 T HN 0.738 nan 8.240 nan 0.000 0.470 425 C N 5.240 124.533 119.300 -0.012 0.000 2.648 425 C HA 0.185 4.647 4.460 0.002 0.000 0.415 425 C C 2.237 177.230 174.990 0.005 0.000 1.366 425 C CA 0.180 59.206 59.018 0.012 0.000 1.756 425 C CB -1.034 26.738 27.740 0.055 0.000 2.549 425 C HN 1.071 nan 8.230 nan 0.000 0.597 426 T N 1.243 115.794 114.554 -0.004 0.000 3.055 426 T HA -0.059 4.292 4.350 0.002 0.000 0.265 426 T C 1.063 175.765 174.700 0.003 0.000 1.111 426 T CA 1.475 63.572 62.100 -0.005 0.000 1.118 426 T CB -0.179 68.682 68.868 -0.012 0.000 0.909 426 T HN 0.770 nan 8.240 nan 0.000 0.501 427 D N 1.458 121.864 120.400 0.009 0.000 2.107 427 D HA -0.008 4.634 4.640 0.002 0.000 0.204 427 D C 2.400 178.712 176.300 0.019 0.000 0.978 427 D CA 1.480 55.487 54.000 0.011 0.000 0.852 427 D CB -0.544 40.262 40.800 0.009 0.000 1.008 427 D HN 0.666 nan 8.370 nan 0.000 0.458 428 C N -1.171 118.148 119.300 0.032 0.000 2.696 428 C HA 0.604 5.065 4.460 0.002 0.000 0.264 428 C C 1.890 176.918 174.990 0.063 0.000 1.288 428 C CA 0.361 59.406 59.018 0.044 0.000 1.717 428 C CB -0.214 27.554 27.740 0.046 0.000 1.893 428 C HN 0.448 nan 8.230 nan 0.000 0.577 429 G N -0.307 108.526 108.800 0.057 0.000 2.184 429 G HA2 -0.332 3.629 3.960 0.002 0.000 0.264 429 G HA3 -0.332 3.629 3.960 0.002 0.000 0.264 429 G C -0.095 174.850 174.900 0.073 0.000 0.975 429 G CA 0.466 45.594 45.100 0.047 0.000 0.642 429 G HN 0.873 nan 8.290 nan 0.000 0.536 430 Y N 0.623 120.916 120.300 -0.012 0.000 2.511 430 Y HA 0.419 4.971 4.550 0.003 0.000 0.332 430 Y C 0.820 176.708 175.900 -0.019 0.000 1.177 430 Y CA -0.450 57.644 58.100 -0.010 0.000 1.422 430 Y CB 0.675 39.131 38.460 -0.007 0.000 1.271 430 Y HN 0.428 nan 8.280 nan 0.000 0.550 431 C N 7.120 125.986 119.300 -0.723 0.000 2.239 431 C HA 0.488 4.949 4.460 0.002 0.000 0.323 431 C C -0.087 174.384 174.990 -0.865 0.000 1.205 431 C CA -0.536 58.135 59.018 -0.578 0.000 1.584 431 C CB -1.319 26.219 27.740 -0.335 0.000 2.201 431 C HN 0.845 nan 8.230 nan 0.000 0.475 432 S N 4.182 119.562 115.700 -0.533 0.000 2.465 432 S HA 0.581 5.053 4.470 0.002 0.000 0.279 432 S C 0.322 174.792 174.600 -0.217 0.000 1.201 432 S CA -0.197 57.832 58.200 -0.285 0.000 1.053 432 S CB 0.347 63.532 63.200 -0.025 0.000 0.953 432 S HN 0.928 nan 8.310 nan 0.000 0.488 433 T N 2.031 116.481 114.554 -0.173 0.000 2.797 433 T HA 0.697 5.048 4.350 0.002 0.000 0.279 433 T C -0.219 174.346 174.700 -0.225 0.000 0.991 433 T CA -0.817 61.139 62.100 -0.241 0.000 0.979 433 T CB 1.046 69.771 68.868 -0.239 0.000 0.943 433 T HN 0.599 nan 8.240 nan 0.000 0.444 434 V N -0.043 119.664 119.914 -0.345 0.000 2.823 434 V HA 0.830 4.952 4.120 0.002 0.000 0.312 434 V C -1.286 174.532 176.094 -0.459 0.000 1.072 434 V CA -1.446 60.719 62.300 -0.224 0.000 0.937 434 V CB 1.436 33.224 31.823 -0.058 0.000 1.013 434 V HN 0.821 nan 8.190 nan 0.000 0.430 435 F N 1.676 121.672 119.950 0.076 0.000 2.347 435 F HA 0.583 5.111 4.527 0.002 0.000 0.366 435 F C -0.067 175.791 175.800 0.097 0.000 1.107 435 F CA -0.387 57.669 58.000 0.093 0.000 1.058 435 F CB 1.348 40.405 39.000 0.095 0.000 1.236 435 F HN 0.491 nan 8.300 nan 0.000 0.456 436 D N 5.564 126.092 120.400 0.214 0.000 2.280 436 D HA 0.272 4.913 4.640 0.002 0.000 0.236 436 D C -2.420 173.977 176.300 0.162 0.000 1.082 436 D CA -1.711 52.384 54.000 0.158 0.000 0.834 436 D CB 1.471 42.363 40.800 0.154 0.000 1.100 436 D HN 0.109 nan 8.370 nan 0.000 0.486 437 P HA 0.177 nan 4.420 nan 0.000 0.269 437 P C -0.591 176.776 177.300 0.112 0.000 1.215 437 P CA -0.285 62.777 63.100 -0.063 0.000 0.780 437 P CB 0.272 31.595 31.700 -0.629 0.000 0.898 438 F N -1.772 118.201 119.950 0.038 0.000 2.608 438 F HA 0.506 5.035 4.527 0.002 0.000 0.309 438 F C -0.601 175.280 175.800 0.134 0.000 1.103 438 F CA -0.954 57.100 58.000 0.090 0.000 0.954 438 F CB 0.605 39.580 39.000 -0.040 0.000 1.267 438 F HN 0.162 nan 8.300 nan 0.000 0.444 439 W N 1.139 122.463 121.300 0.040 0.000 3.107 439 W HA 0.238 4.900 4.660 0.002 0.000 0.293 439 W C -0.477 176.106 176.519 0.106 0.000 1.239 439 W CA 0.379 57.729 57.345 0.009 0.000 1.653 439 W CB 0.259 29.677 29.460 -0.070 0.000 1.068 439 W HN 0.716 nan 8.180 nan 0.000 0.615 440 D N -1.516 119.114 120.400 0.384 0.000 2.639 440 D HA 0.408 5.050 4.640 0.002 0.000 0.271 440 D C -1.355 174.980 176.300 0.057 0.000 1.254 440 D CA -0.666 53.449 54.000 0.192 0.000 0.810 440 D CB 0.957 41.765 40.800 0.013 0.000 1.351 440 D HN -0.231 nan 8.370 nan 0.000 0.427 441 L N 0.193 121.287 121.223 -0.215 0.000 2.356 441 L HA 0.572 4.913 4.340 0.002 0.000 0.277 441 L C -0.425 176.206 176.870 -0.397 0.000 0.996 441 L CA -0.834 53.687 54.840 -0.532 0.000 0.822 441 L CB 2.125 43.617 42.059 -0.944 0.000 1.256 441 L HN 0.298 nan 8.230 nan 0.000 0.413 442 S N 4.437 119.957 115.700 -0.299 0.000 2.404 442 S HA 0.528 4.999 4.470 0.002 0.000 0.309 442 S C -0.209 174.292 174.600 -0.166 0.000 1.076 442 S CA -0.517 57.618 58.200 -0.108 0.000 1.095 442 S CB 0.196 63.477 63.200 0.135 0.000 0.972 442 S HN 0.329 nan 8.310 nan 0.000 0.484 443 L N 6.182 127.260 121.223 -0.242 0.000 2.276 443 L HA 0.446 4.787 4.340 0.002 0.000 0.286 443 L C -1.989 174.831 176.870 -0.084 0.000 1.061 443 L CA -2.207 52.527 54.840 -0.177 0.000 0.807 443 L CB 0.796 42.697 42.059 -0.264 0.000 1.177 443 L HN 0.311 nan 8.230 nan 0.000 0.429 444 P HA 0.163 nan 4.420 nan 0.000 0.274 444 P C -0.596 176.685 177.300 -0.032 0.000 1.237 444 P CA -0.143 62.960 63.100 0.005 0.000 0.793 444 P CB 1.141 32.870 31.700 0.049 0.000 0.977 445 I N 1.171 121.716 120.570 -0.041 0.000 2.331 445 I HA 0.265 4.436 4.170 0.002 0.000 0.292 445 I C 0.977 177.083 176.117 -0.017 0.000 0.998 445 I CA -0.899 60.373 61.300 -0.046 0.000 1.267 445 I CB 1.200 39.160 38.000 -0.067 0.000 1.386 445 I HN 0.369 nan 8.210 nan 0.000 0.476 446 A N 6.072 128.885 122.820 -0.011 0.000 2.565 446 A HA 0.014 4.335 4.320 0.002 0.000 0.237 446 A C 1.016 178.603 177.584 0.007 0.000 1.053 446 A CA 0.217 52.256 52.037 0.004 0.000 0.755 446 A CB 0.189 19.195 19.000 0.009 0.000 0.980 446 A HN 0.819 nan 8.150 nan 0.000 0.506 447 K N 0.971 121.379 120.400 0.012 0.000 2.044 447 K HA -0.031 4.290 4.320 0.002 0.000 0.204 447 K C 0.509 177.121 176.600 0.021 0.000 1.049 447 K CA 1.117 57.413 56.287 0.016 0.000 0.945 447 K CB -0.094 32.416 32.500 0.016 0.000 0.724 447 K HN 0.785 nan 8.250 nan 0.000 0.440 448 R N 1.206 121.719 120.500 0.021 0.000 2.633 448 R HA 0.114 4.455 4.340 0.002 0.000 0.357 448 R C 0.572 176.890 176.300 0.029 0.000 0.923 448 R CA 0.179 56.294 56.100 0.024 0.000 1.046 448 R CB -0.541 29.773 30.300 0.024 0.000 0.924 448 R HN 0.116 nan 8.270 nan 0.000 0.413 452 E N 0.966 121.216 120.200 0.083 0.000 2.392 452 E HA 0.490 4.841 4.350 0.002 0.000 0.279 452 E C -0.880 175.767 176.600 0.078 0.000 0.964 452 E CA -1.068 55.404 56.400 0.120 0.000 0.777 452 E CB 3.020 32.845 29.700 0.208 0.000 1.249 452 E HN -0.009 nan 8.360 nan 0.000 0.449 453 V N 1.312 121.261 119.914 0.058 0.000 2.686 453 V HA 0.528 4.650 4.120 0.002 0.000 0.295 453 V C -0.177 175.896 176.094 -0.036 0.000 1.055 453 V CA 0.902 63.209 62.300 0.011 0.000 1.050 453 V CB 0.922 32.746 31.823 0.001 0.000 0.984 453 V HN 0.869 nan 8.190 nan 0.000 0.482 454 T N 3.564 118.108 114.554 -0.016 0.000 2.950 454 T HA 0.468 4.820 4.350 0.002 0.000 0.288 454 T C 0.728 175.422 174.700 -0.010 0.000 1.035 454 T CA -0.188 61.901 62.100 -0.018 0.000 1.028 454 T CB 1.537 70.420 68.868 0.024 0.000 1.109 454 T HN 0.775 nan 8.240 nan 0.000 0.514 455 L N 0.997 122.231 121.223 0.017 0.000 2.013 455 L HA -0.081 4.260 4.340 0.002 0.000 0.212 455 L C 2.447 179.317 176.870 0.000 0.000 1.073 455 L CA 1.936 56.783 54.840 0.012 0.000 0.753 455 L CB -0.933 41.172 42.059 0.077 0.000 0.890 455 L HN 0.704 nan 8.230 nan 0.000 0.432 456 M N -0.905 118.729 119.600 0.058 0.000 2.108 456 M HA -0.231 4.250 4.480 0.002 0.000 0.261 456 M C 1.927 178.305 176.300 0.130 0.000 1.066 456 M CA 1.582 56.965 55.300 0.139 0.000 1.107 456 M CB -1.407 31.293 32.600 0.166 0.000 1.356 456 M HN 0.303 nan 8.290 nan 0.000 0.406 457 D N -0.155 120.289 120.400 0.073 0.000 2.182 457 D HA -0.127 4.514 4.640 0.002 0.000 0.201 457 D C 2.109 178.424 176.300 0.026 0.000 0.986 457 D CA 1.154 55.188 54.000 0.057 0.000 0.847 457 D CB -0.250 40.570 40.800 0.034 0.000 0.942 457 D HN 0.399 nan 8.370 nan 0.000 0.467 458 C N -0.054 119.234 119.300 -0.019 0.000 2.467 458 C HA 0.093 4.554 4.460 0.002 0.000 0.279 458 C C 2.645 177.578 174.990 -0.095 0.000 1.347 458 C CA -0.095 58.890 59.018 -0.055 0.000 1.748 458 C CB -0.669 27.016 27.740 -0.091 0.000 1.977 458 C HN 0.269 nan 8.230 nan 0.000 0.501 459 M N 0.626 120.114 119.600 -0.187 0.000 2.200 459 M HA -0.041 4.440 4.480 0.002 0.000 0.265 459 M C 2.357 178.436 176.300 -0.369 0.000 1.066 459 M CA 1.524 56.553 55.300 -0.452 0.000 1.127 459 M CB -0.312 31.775 32.600 -0.854 0.000 1.379 459 M HN 0.236 nan 8.290 nan 0.000 0.420 460 R N -0.783 119.700 120.500 -0.027 0.000 2.115 460 R HA -0.087 4.254 4.340 0.002 0.000 0.226 460 R C 2.005 178.370 176.300 0.109 0.000 1.100 460 R CA 1.031 57.251 56.100 0.201 0.000 0.980 460 R CB -0.570 29.893 30.300 0.272 0.000 0.875 460 R HN 0.297 nan 8.270 nan 0.000 0.445 461 L N 0.244 121.507 121.223 0.068 0.000 2.027 461 L HA -0.118 4.223 4.340 0.002 0.000 0.206 461 L C 1.990 178.906 176.870 0.077 0.000 1.074 461 L CA 1.531 56.407 54.840 0.059 0.000 0.745 461 L CB -0.638 41.447 42.059 0.042 0.000 0.898 461 L HN 0.019 nan 8.230 nan 0.000 0.433 462 F N 0.366 120.274 119.950 -0.070 0.000 2.120 462 F HA -0.281 4.247 4.527 0.002 0.000 0.300 462 F C 2.176 178.000 175.800 0.041 0.000 1.095 462 F CA 2.083 60.050 58.000 -0.054 0.000 1.249 462 F CB -0.393 38.497 39.000 -0.183 0.000 0.995 462 F HN 0.295 nan 8.300 nan 0.000 0.480 463 T N -1.561 113.065 114.554 0.119 0.000 3.206 463 T HA 0.127 4.479 4.350 0.002 0.000 0.253 463 T C 0.432 175.178 174.700 0.077 0.000 1.042 463 T CA -0.594 61.578 62.100 0.120 0.000 0.931 463 T CB -0.684 68.325 68.868 0.235 0.000 1.029 463 T HN 0.349 nan 8.240 nan 0.000 0.564 464 K N 1.042 121.460 120.400 0.030 0.000 2.168 464 K HA 0.280 4.601 4.320 0.002 0.000 0.258 464 K C -0.843 175.728 176.600 -0.048 0.000 1.010 464 K CA -0.607 55.687 56.287 0.013 0.000 0.929 464 K CB 0.484 32.992 32.500 0.013 0.000 0.998 464 K HN -0.055 nan 8.250 nan 0.000 0.479 465 E N 1.983 122.157 120.200 -0.043 0.000 2.341 465 E HA 0.012 4.363 4.350 0.002 0.000 0.256 465 E C -1.097 175.452 176.600 -0.084 0.000 1.125 465 E CA 0.328 56.684 56.400 -0.074 0.000 0.939 465 E CB 0.124 29.793 29.700 -0.052 0.000 0.991 465 E HN 0.326 nan 8.360 nan 0.000 0.458 466 D N 2.595 122.920 120.400 -0.124 0.000 2.316 466 D HA 0.079 4.720 4.640 0.002 0.000 0.245 466 D C -0.447 175.795 176.300 -0.097 0.000 1.171 466 D CA -0.329 53.603 54.000 -0.114 0.000 0.856 466 D CB 1.106 41.814 40.800 -0.153 0.000 1.090 466 D HN 0.086 nan 8.370 nan 0.000 0.476 467 V N 4.144 124.017 119.914 -0.069 0.000 2.405 467 V HA 0.047 4.168 4.120 0.002 0.000 0.264 467 V C 0.036 176.097 176.094 -0.055 0.000 1.048 467 V CA -0.482 61.784 62.300 -0.057 0.000 0.966 467 V CB 0.553 32.352 31.823 -0.041 0.000 1.015 467 V HN 0.275 nan 8.190 nan 0.000 0.477 468 L N 5.661 126.849 121.223 -0.059 0.000 2.264 468 L HA 0.642 4.984 4.340 0.002 0.000 0.287 468 L C -0.145 176.701 176.870 -0.039 0.000 1.039 468 L CA 0.264 55.072 54.840 -0.054 0.000 0.829 468 L CB 0.649 42.669 42.059 -0.067 0.000 1.211 468 L HN 0.623 nan 8.230 nan 0.000 0.427 469 D N 0.724 121.105 120.400 -0.032 0.000 2.626 469 D HA 0.677 5.318 4.640 0.002 0.000 0.278 469 D C 0.572 176.859 176.300 -0.020 0.000 1.211 469 D CA 0.693 54.678 54.000 -0.024 0.000 0.903 469 D CB 2.216 43.003 40.800 -0.022 0.000 1.408 469 D HN 0.557 nan 8.370 nan 0.000 0.454 470 G N 1.398 110.188 108.800 -0.016 0.000 2.622 470 G HA2 -0.339 3.622 3.960 0.002 0.000 0.307 470 G HA3 -0.339 3.622 3.960 0.002 0.000 0.307 470 G C 0.703 175.595 174.900 -0.014 0.000 1.226 470 G CA 1.146 46.238 45.100 -0.014 0.000 0.997 470 G HN 0.728 nan 8.290 nan 0.000 0.551 471 D N 1.193 121.585 120.400 -0.014 0.000 2.378 471 D HA 0.432 5.074 4.640 0.002 0.000 0.227 471 D C 1.867 178.156 176.300 -0.017 0.000 1.012 471 D CA 1.863 55.855 54.000 -0.014 0.000 0.905 471 D CB -0.384 40.410 40.800 -0.012 0.000 0.895 471 D HN 1.085 nan 8.370 nan 0.000 0.532 472 A N -0.144 122.663 122.820 -0.021 0.000 2.343 472 A HA 0.567 4.889 4.320 0.002 0.000 0.223 472 A C 1.354 178.919 177.584 -0.031 0.000 1.214 472 A CA 0.149 52.169 52.037 -0.028 0.000 0.900 472 A CB -0.128 18.852 19.000 -0.033 0.000 0.942 472 A HN 0.302 nan 8.150 nan 0.000 0.507 473 A N 2.483 125.287 122.820 -0.026 0.000 2.526 473 A HA 0.473 4.794 4.320 0.002 0.000 0.267 473 A C -2.116 175.454 177.584 -0.024 0.000 1.095 473 A CA -0.706 51.316 52.037 -0.025 0.000 0.775 473 A CB -0.478 18.511 19.000 -0.018 0.000 1.036 473 A HN 0.332 nan 8.150 nan 0.000 0.510 474 P HA 0.239 nan 4.420 nan 0.000 0.276 474 P C -0.140 177.152 177.300 -0.014 0.000 1.252 474 P CA -0.222 62.864 63.100 -0.024 0.000 0.802 474 P CB 0.532 32.212 31.700 -0.033 0.000 1.035 475 T N 0.927 115.476 114.554 -0.008 0.000 2.832 475 T HA 0.186 4.537 4.350 0.002 0.000 0.296 475 T C 0.050 174.754 174.700 0.006 0.000 0.968 475 T CA -0.030 62.069 62.100 -0.002 0.000 1.107 475 T CB -0.079 68.788 68.868 -0.002 0.000 0.916 475 T HN 0.473 nan 8.240 nan 0.000 0.517 476 C N 4.156 123.462 119.300 0.011 0.000 2.285 476 C HA 0.335 4.797 4.460 0.002 0.000 0.335 476 C C 1.960 176.958 174.990 0.013 0.000 1.267 476 C CA -0.721 58.313 59.018 0.026 0.000 1.762 476 C CB -1.532 26.229 27.740 0.034 0.000 2.365 476 C HN 1.094 nan 8.230 nan 0.000 0.527 477 C N 4.895 124.203 119.300 0.013 0.000 2.468 477 C HA 0.005 4.466 4.460 0.002 0.000 0.277 477 C C 2.612 177.575 174.990 -0.045 0.000 1.400 477 C CA 0.252 59.262 59.018 -0.013 0.000 1.770 477 C CB -1.086 26.649 27.740 -0.008 0.000 1.905 477 C HN 0.898 nan 8.230 nan 0.000 0.519 478 R N 0.420 120.879 120.500 -0.068 0.000 2.057 478 R HA -0.054 4.287 4.340 0.002 0.000 0.229 478 R C 2.004 178.276 176.300 -0.047 0.000 1.136 478 R CA 1.393 57.434 56.100 -0.098 0.000 0.952 478 R CB -1.592 28.617 30.300 -0.150 0.000 0.848 478 R HN 0.456 nan 8.270 nan 0.000 0.430 479 C N 0.403 119.691 119.300 -0.020 0.000 2.456 479 C HA 0.157 4.618 4.460 0.002 0.000 0.279 479 C C 0.925 175.909 174.990 -0.011 0.000 1.427 479 C CA -0.262 58.750 59.018 -0.010 0.000 1.778 479 C CB -0.948 26.793 27.740 0.002 0.000 1.842 479 C HN 0.536 nan 8.230 nan 0.000 0.531 480 R N -0.090 120.403 120.500 -0.012 0.000 3.423 480 R HA -0.150 4.191 4.340 0.002 0.000 0.271 480 R C 0.117 176.413 176.300 -0.007 0.000 1.093 480 R CA 0.506 56.599 56.100 -0.011 0.000 0.730 480 R CB -1.859 28.433 30.300 -0.013 0.000 1.190 480 R HN 0.727 nan 8.270 nan 0.000 0.437 481 G N -0.370 108.428 108.800 -0.004 0.000 2.523 481 G HA2 0.405 4.366 3.960 0.002 0.000 0.291 481 G HA3 0.405 4.366 3.960 0.002 0.000 0.291 481 G C -1.234 173.664 174.900 -0.003 0.000 1.450 481 G CA -1.120 43.978 45.100 -0.004 0.000 0.790 481 G HN 0.091 nan 8.290 nan 0.000 0.496 482 R N 0.800 121.298 120.500 -0.004 0.000 2.298 482 R HA 0.460 4.802 4.340 0.002 0.000 0.310 482 R C -0.136 176.161 176.300 -0.006 0.000 1.068 482 R CA -0.131 55.965 56.100 -0.006 0.000 0.957 482 R CB 0.849 31.145 30.300 -0.008 0.000 1.003 482 R HN 0.356 nan 8.270 nan 0.000 0.454 483 K N 2.556 122.952 120.400 -0.007 0.000 2.480 483 K HA 0.307 4.628 4.320 0.002 0.000 0.258 483 K C -0.594 175.998 176.600 -0.013 0.000 0.990 483 K CA -1.123 55.160 56.287 -0.007 0.000 0.857 483 K CB 2.251 34.750 32.500 -0.001 0.000 1.384 483 K HN 0.410 nan 8.250 nan 0.000 0.446 484 R N 0.926 121.417 120.500 -0.014 0.000 2.489 484 R HA 0.186 4.527 4.340 0.002 0.000 0.287 484 R C -0.963 175.323 176.300 -0.024 0.000 1.053 484 R CA 0.144 56.232 56.100 -0.020 0.000 1.036 484 R CB 0.143 30.432 30.300 -0.018 0.000 0.966 484 R HN 0.606 nan 8.270 nan 0.000 0.432 485 C N 4.886 124.165 119.300 -0.035 0.000 2.994 485 C HA 0.590 5.051 4.460 0.002 0.000 0.304 485 C C -0.917 174.035 174.990 -0.062 0.000 1.273 485 C CA -0.921 58.070 59.018 -0.046 0.000 1.537 485 C CB 1.752 29.462 27.740 -0.050 0.000 2.001 485 C HN 0.648 nan 8.230 nan 0.000 0.471 486 I N 2.497 123.022 120.570 -0.074 0.000 2.406 486 I HA 0.471 4.642 4.170 0.002 0.000 0.290 486 I C -0.071 175.969 176.117 -0.128 0.000 0.999 486 I CA -0.333 60.913 61.300 -0.090 0.000 1.124 486 I CB 1.208 39.163 38.000 -0.074 0.000 1.289 486 I HN 0.633 nan 8.210 nan 0.000 0.441 487 K N 6.252 126.554 120.400 -0.164 0.000 2.244 487 K HA 0.555 4.876 4.320 0.002 0.000 0.260 487 K C -0.993 175.438 176.600 -0.282 0.000 0.951 487 K CA -0.636 55.505 56.287 -0.243 0.000 0.826 487 K CB 2.020 34.347 32.500 -0.288 0.000 1.108 487 K HN 0.674 nan 8.250 nan 0.000 0.433 488 K N 4.233 124.445 120.400 -0.313 0.000 2.535 488 K HA 0.295 4.616 4.320 0.002 0.000 0.251 488 K C -1.591 174.850 176.600 -0.264 0.000 0.942 488 K CA -0.653 55.480 56.287 -0.256 0.000 0.798 488 K CB 0.837 33.263 32.500 -0.124 0.000 1.267 488 K HN 0.274 nan 8.250 nan 0.000 0.434 489 F N 1.811 121.651 119.950 -0.183 0.000 2.385 489 F HA 0.417 4.945 4.527 0.002 0.000 0.336 489 F C 0.616 176.377 175.800 -0.065 0.000 1.100 489 F CA -0.005 57.892 58.000 -0.172 0.000 1.116 489 F CB 1.800 40.621 39.000 -0.298 0.000 1.166 489 F HN 0.594 nan 8.300 nan 0.000 0.511 490 S N 1.980 117.802 115.700 0.203 0.000 2.618 490 S HA 0.755 5.226 4.470 0.002 0.000 0.277 490 S C -1.020 173.615 174.600 0.059 0.000 1.138 490 S CA -0.958 57.325 58.200 0.139 0.000 0.844 490 S CB 1.570 64.837 63.200 0.111 0.000 1.127 490 S HN 0.375 nan 8.310 nan 0.000 0.474 491 I N 2.167 122.721 120.570 -0.028 0.000 2.304 491 I HA 0.336 4.508 4.170 0.002 0.000 0.291 491 I C 1.155 177.160 176.117 -0.186 0.000 1.018 491 I CA -0.351 60.808 61.300 -0.236 0.000 1.260 491 I CB 1.612 39.187 38.000 -0.709 0.000 1.390 491 I HN 0.793 nan 8.210 nan 0.000 0.475 492 Q N 5.559 125.325 119.800 -0.058 0.000 2.165 492 Q HA 0.183 4.524 4.340 0.002 0.000 0.197 492 Q C -0.024 175.910 176.000 -0.110 0.000 0.952 492 Q CA 1.429 57.238 55.803 0.011 0.000 0.848 492 Q CB 0.477 29.330 28.738 0.192 0.000 0.931 492 Q HN 0.486 nan 8.270 nan 0.000 0.470 493 R N -0.409 119.956 120.500 -0.225 0.000 2.532 493 R HA 0.349 4.690 4.340 0.002 0.000 0.297 493 R C -1.347 174.807 176.300 -0.244 0.000 0.984 493 R CA -0.562 55.363 56.100 -0.291 0.000 0.884 493 R CB 1.305 31.221 30.300 -0.640 0.000 1.182 493 R HN -0.007 nan 8.270 nan 0.000 0.442 494 F N 4.130 124.053 119.950 -0.044 0.000 2.410 494 F HA 0.310 4.839 4.527 0.003 0.000 0.348 494 F C -1.327 174.475 175.800 0.003 0.000 1.106 494 F CA -1.679 56.369 58.000 0.080 0.000 1.163 494 F CB 0.761 39.847 39.000 0.144 0.000 1.129 494 F HN 0.267 nan 8.300 nan 0.000 0.516 495 P HA 0.207 nan 4.420 nan 0.000 0.279 495 P C -0.107 177.298 177.300 0.174 0.000 1.252 495 P CA -0.545 62.578 63.100 0.038 0.000 0.811 495 P CB 1.359 33.008 31.700 -0.084 0.000 1.035 496 K N 0.263 120.689 120.400 0.044 0.000 2.057 496 K HA 0.001 4.322 4.320 0.002 0.000 0.207 496 K C 0.698 177.377 176.600 0.133 0.000 1.049 496 K CA 1.143 57.459 56.287 0.049 0.000 0.931 496 K CB -0.083 32.378 32.500 -0.065 0.000 0.714 496 K HN 0.421 nan 8.250 nan 0.000 0.440 497 I N 1.950 122.518 120.570 -0.003 0.000 2.355 497 I HA 0.147 4.319 4.170 0.002 0.000 0.288 497 I C -0.733 175.442 176.117 0.097 0.000 0.999 497 I CA -0.935 60.391 61.300 0.042 0.000 1.163 497 I CB 1.273 39.087 38.000 -0.310 0.000 1.316 497 I HN -0.015 nan 8.210 nan 0.000 0.454 498 L N 8.620 129.892 121.223 0.083 0.000 2.264 498 L HA 0.406 4.747 4.340 0.002 0.000 0.287 498 L C -0.427 176.421 176.870 -0.036 0.000 1.039 498 L CA -0.240 54.552 54.840 -0.079 0.000 0.829 498 L CB 1.159 42.867 42.059 -0.585 0.000 1.211 498 L HN 0.276 nan 8.230 nan 0.000 0.427 499 V N 6.902 126.806 119.914 -0.018 0.000 2.406 499 V HA 0.352 4.473 4.120 0.002 0.000 0.272 499 V C 0.135 176.085 176.094 -0.240 0.000 1.043 499 V CA -0.383 61.779 62.300 -0.229 0.000 0.915 499 V CB 1.152 32.867 31.823 -0.180 0.000 0.988 499 V HN 0.545 nan 8.190 nan 0.000 0.466 500 L N 5.329 126.371 121.223 -0.301 0.000 2.333 500 L HA 0.535 4.877 4.340 0.002 0.000 0.280 500 L C -0.160 176.554 176.870 -0.259 0.000 1.004 500 L CA -0.438 54.241 54.840 -0.268 0.000 0.820 500 L CB 1.439 43.360 42.059 -0.231 0.000 1.247 500 L HN 0.656 nan 8.230 nan 0.000 0.416 501 H N 4.739 123.595 119.070 -0.357 0.000 2.551 501 H HA 0.327 4.884 4.556 0.002 0.000 0.321 501 H C -1.238 173.906 175.328 -0.306 0.000 1.028 501 H CA -1.116 54.703 56.048 -0.382 0.000 1.215 501 H CB 1.557 31.130 29.762 -0.316 0.000 1.414 501 H HN 0.319 nan 8.280 nan 0.000 0.480 502 L N 5.738 126.652 121.223 -0.516 0.000 2.313 502 L HA 0.131 4.472 4.340 0.002 0.000 0.282 502 L C 0.632 177.183 176.870 -0.532 0.000 1.092 502 L CA 0.049 54.648 54.840 -0.403 0.000 0.831 502 L CB 0.858 42.789 42.059 -0.213 0.000 1.159 502 L HN 0.573 nan 8.230 nan 0.000 0.442 503 K N 5.254 125.399 120.400 -0.425 0.000 2.121 503 K HA 0.141 4.462 4.320 0.002 0.000 0.235 503 K C 0.215 176.423 176.600 -0.654 0.000 1.200 503 K CA -0.011 56.025 56.287 -0.419 0.000 1.115 503 K CB -0.017 32.461 32.500 -0.038 0.000 1.474 503 K HN 0.386 nan 8.250 nan 0.000 0.295 504 R N 2.351 122.187 120.500 -1.106 0.000 4.263 504 R HA 0.129 4.470 4.340 0.002 0.000 0.248 504 R C -0.828 174.980 176.300 -0.821 0.000 1.796 504 R CA 0.051 55.700 56.100 -0.751 0.000 1.518 504 R CB -0.305 29.721 30.300 -0.456 0.000 1.342 504 R HN 0.217 nan 8.270 nan 0.000 0.706 505 F N -0.749 119.204 119.950 0.004 0.000 2.562 505 F HA 0.254 4.783 4.527 0.003 0.000 0.319 505 F C 0.654 176.457 175.800 0.005 0.000 1.154 505 F CA -1.398 56.603 58.000 0.002 0.000 0.931 505 F CB 1.142 40.148 39.000 0.011 0.000 1.198 505 F HN -0.067 nan 8.300 nan 0.000 0.444 506 S N 0.612 116.403 115.700 0.152 0.000 2.589 506 S HA 0.136 4.607 4.470 0.002 0.000 0.265 506 S C 0.777 175.440 174.600 0.105 0.000 1.342 506 S CA -0.081 58.177 58.200 0.097 0.000 1.005 506 S CB 0.813 64.052 63.200 0.065 0.000 0.909 506 S HN 0.842 nan 8.310 nan 0.000 0.555 507 E N 0.219 120.461 120.200 0.071 0.000 2.479 507 E HA 0.141 4.492 4.350 0.002 0.000 0.193 507 E C 0.494 177.118 176.600 0.040 0.000 1.049 507 E CA 0.045 56.480 56.400 0.058 0.000 0.870 507 E CB -0.132 29.595 29.700 0.046 0.000 0.944 507 E HN 0.500 nan 8.360 nan 0.000 0.492 508 S N 1.072 116.795 115.700 0.038 0.000 2.952 508 S HA -0.163 4.308 4.470 0.002 0.000 0.351 508 S C 0.870 175.481 174.600 0.019 0.000 1.211 508 S CA 0.118 58.334 58.200 0.027 0.000 1.002 508 S CB 0.375 63.592 63.200 0.028 0.000 0.702 508 S HN 0.398 nan 8.310 nan 0.000 0.495 509 R N 3.066 123.574 120.500 0.014 0.000 2.297 509 R HA 0.149 4.491 4.340 0.002 0.000 0.197 509 R C 1.114 177.418 176.300 0.007 0.000 0.943 509 R CA 0.616 56.721 56.100 0.009 0.000 1.038 509 R CB -0.019 30.285 30.300 0.007 0.000 0.957 509 R HN 0.601 nan 8.270 nan 0.000 0.484 510 I N -1.032 119.543 120.570 0.009 0.000 3.136 510 I HA 0.084 4.255 4.170 0.002 0.000 0.262 510 I C 0.385 176.507 176.117 0.009 0.000 1.132 510 I CA 0.470 61.775 61.300 0.008 0.000 1.450 510 I CB 0.549 38.554 38.000 0.008 0.000 1.315 510 I HN -0.194 nan 8.210 nan 0.000 0.460 511 R N 0.146 120.655 120.500 0.014 0.000 2.605 511 R HA 0.254 4.595 4.340 0.002 0.000 0.291 511 R C -0.741 175.575 176.300 0.026 0.000 1.226 511 R CA -0.197 55.913 56.100 0.017 0.000 0.981 511 R CB 1.123 31.433 30.300 0.017 0.000 1.215 511 R HN 0.094 nan 8.270 nan 0.000 0.428 512 T N 1.731 116.304 114.554 0.031 0.000 2.851 512 T HA 0.319 4.671 4.350 0.002 0.000 0.298 512 T C 0.057 174.793 174.700 0.060 0.000 0.977 512 T CA -0.071 62.059 62.100 0.051 0.000 1.126 512 T CB 0.679 69.579 68.868 0.054 0.000 0.916 512 T HN 0.566 nan 8.240 nan 0.000 0.529 513 S N 3.746 119.487 115.700 0.068 0.000 2.607 513 S HA 0.531 5.002 4.470 0.002 0.000 0.303 513 S C -0.477 174.166 174.600 0.071 0.000 1.086 513 S CA -1.153 57.084 58.200 0.061 0.000 0.995 513 S CB 1.430 64.656 63.200 0.042 0.000 1.084 513 S HN 0.942 nan 8.310 nan 0.000 0.507 514 K N 1.492 121.922 120.400 0.051 0.000 2.298 514 K HA 0.337 4.658 4.320 0.002 0.000 0.280 514 K C -0.969 175.624 176.600 -0.011 0.000 1.032 514 K CA -0.535 55.759 56.287 0.012 0.000 0.958 514 K CB 0.212 32.714 32.500 0.004 0.000 0.978 514 K HN 0.696 nan 8.250 nan 0.000 0.472 515 L N 4.704 125.892 121.223 -0.057 0.000 2.278 515 L HA 0.164 4.505 4.340 0.002 0.000 0.287 515 L C 1.232 178.082 176.870 -0.033 0.000 1.072 515 L CA -0.485 54.331 54.840 -0.040 0.000 0.819 515 L CB 1.163 43.187 42.059 -0.059 0.000 1.176 515 L HN 0.843 nan 8.230 nan 0.000 0.435 516 T N -2.586 111.972 114.554 0.007 0.000 3.163 516 T HA 0.022 4.374 4.350 0.002 0.000 0.252 516 T C 0.759 175.500 174.700 0.069 0.000 1.056 516 T CA -0.433 61.688 62.100 0.035 0.000 0.947 516 T CB -0.530 68.362 68.868 0.041 0.000 1.016 516 T HN 0.495 nan 8.240 nan 0.000 0.554 517 T N 3.717 118.302 114.554 0.053 0.000 2.800 517 T HA 0.072 4.424 4.350 0.002 0.000 0.283 517 T C -0.234 174.545 174.700 0.131 0.000 0.999 517 T CA -0.304 61.844 62.100 0.080 0.000 1.176 517 T CB -0.457 68.430 68.868 0.032 0.000 0.973 517 T HN 0.393 nan 8.240 nan 0.000 0.519 518 F N 5.437 125.412 119.950 0.042 0.000 2.571 518 F HA 0.302 4.830 4.527 0.001 0.000 0.384 518 F C -0.162 175.684 175.800 0.076 0.000 1.058 518 F CA -0.633 57.406 58.000 0.064 0.000 1.200 518 F CB 0.245 39.272 39.000 0.045 0.000 1.077 518 F HN 0.264 nan 8.300 nan 0.000 0.558 519 V N 6.758 126.326 119.914 -0.576 0.000 2.334 519 V HA 0.158 4.279 4.120 0.002 0.000 0.281 519 V C -0.152 175.452 176.094 -0.817 0.000 1.016 519 V CA -1.029 60.981 62.300 -0.483 0.000 0.832 519 V CB 1.095 32.823 31.823 -0.157 0.000 0.999 519 V HN 0.708 nan 8.190 nan 0.000 0.439 520 N N 5.373 123.575 118.700 -0.830 0.000 2.420 520 N HA 0.323 5.064 4.740 0.002 0.000 0.262 520 N C -0.818 174.616 175.510 -0.128 0.000 1.144 520 N CA -0.108 52.602 53.050 -0.566 0.000 0.952 520 N CB 0.238 38.639 38.487 -0.144 0.000 1.081 520 N HN 0.514 nan 8.380 nan 0.000 0.480 521 F N 2.553 122.444 119.950 -0.099 0.000 2.561 521 F HA 0.791 5.320 4.527 0.004 0.000 0.321 521 F C -2.555 173.315 175.800 0.117 0.000 1.065 521 F CA -2.583 55.438 58.000 0.035 0.000 0.934 521 F CB 1.090 40.139 39.000 0.082 0.000 1.215 521 F HN 0.239 nan 8.300 nan 0.000 0.471 522 P HA 0.300 nan 4.420 nan 0.000 0.279 522 P C 0.155 177.659 177.300 0.339 0.000 1.252 522 P CA -0.533 62.698 63.100 0.217 0.000 0.811 522 P CB 2.288 34.114 31.700 0.210 0.000 1.035 523 L N 0.268 121.616 121.223 0.208 0.000 2.131 523 L HA 0.057 4.399 4.340 0.002 0.000 0.206 523 L C 1.406 178.480 176.870 0.340 0.000 1.087 523 L CA 1.286 56.282 54.840 0.260 0.000 0.767 523 L CB -0.396 41.759 42.059 0.160 0.000 0.917 523 L HN 0.382 nan 8.230 nan 0.000 0.441 524 R N -0.934 119.733 120.500 0.278 0.000 2.836 524 R HA 0.233 4.574 4.340 0.002 0.000 0.269 524 R C -0.935 175.485 176.300 0.200 0.000 1.010 524 R CA -0.980 55.267 56.100 0.246 0.000 0.930 524 R CB 1.418 31.825 30.300 0.178 0.000 1.218 524 R HN -0.056 nan 8.270 nan 0.000 0.473 525 D N 1.260 121.753 120.400 0.156 0.000 2.689 525 D HA -0.175 4.466 4.640 0.002 0.000 0.237 525 D C -0.581 175.765 176.300 0.076 0.000 1.148 525 D CA 0.644 54.694 54.000 0.084 0.000 0.656 525 D CB -0.726 40.112 40.800 0.063 0.000 1.050 525 D HN 0.167 nan 8.370 nan 0.000 0.426 526 L N 1.414 122.700 121.223 0.105 0.000 2.433 526 L HA 0.189 4.530 4.340 0.002 0.000 0.284 526 L C 0.011 176.891 176.870 0.017 0.000 1.120 526 L CA 0.202 55.061 54.840 0.032 0.000 0.879 526 L CB 0.548 42.510 42.059 -0.162 0.000 1.232 526 L HN -0.067 nan 8.230 nan 0.000 0.454 527 D N 4.802 125.201 120.400 -0.003 0.000 2.317 527 D HA 0.198 4.839 4.640 0.002 0.000 0.234 527 D C 0.286 176.587 176.300 0.002 0.000 1.112 527 D CA -0.111 53.850 54.000 -0.065 0.000 0.840 527 D CB 1.008 41.765 40.800 -0.071 0.000 1.078 527 D HN 0.611 nan 8.370 nan 0.000 0.486 528 L N 4.582 125.810 121.223 0.009 0.000 2.910 528 L HA 0.189 4.530 4.340 0.002 0.000 0.252 528 L C 2.358 179.309 176.870 0.136 0.000 1.195 528 L CA -0.329 54.646 54.840 0.225 0.000 1.003 528 L CB 0.108 42.441 42.059 0.457 0.000 1.328 528 L HN 0.352 nan 8.230 nan 0.000 0.540 529 R N 0.598 121.070 120.500 -0.047 0.000 2.105 529 R HA -0.246 4.096 4.340 0.002 0.000 0.239 529 R C 1.547 177.816 176.300 -0.052 0.000 1.135 529 R CA 1.882 57.966 56.100 -0.025 0.000 0.967 529 R CB -0.387 29.900 30.300 -0.022 0.000 0.861 529 R HN 0.417 nan 8.270 nan 0.000 0.442 530 E N 0.028 120.065 120.200 -0.270 0.000 2.187 530 E HA -0.191 4.160 4.350 0.002 0.000 0.199 530 E C 0.675 177.042 176.600 -0.390 0.000 1.004 530 E CA 1.421 57.532 56.400 -0.482 0.000 0.813 530 E CB -0.025 29.104 29.700 -0.952 0.000 0.736 530 E HN 0.505 nan 8.360 nan 0.000 0.468 531 F N -0.300 119.741 119.950 0.151 0.000 2.721 531 F HA 0.357 4.885 4.527 0.002 0.000 0.301 531 F C 0.837 176.739 175.800 0.171 0.000 1.096 531 F CA -0.035 58.055 58.000 0.149 0.000 1.308 531 F CB -0.118 38.969 39.000 0.145 0.000 1.086 531 F HN -0.094 nan 8.300 nan 0.000 0.587 532 A N 0.448 123.500 122.820 0.387 0.000 2.445 532 A HA 0.346 4.667 4.320 0.002 0.000 0.242 532 A C 1.579 179.279 177.584 0.193 0.000 1.075 532 A CA 0.512 52.765 52.037 0.359 0.000 0.777 532 A CB 0.178 19.440 19.000 0.437 0.000 1.013 532 A HN 0.332 nan 8.150 nan 0.000 0.493 533 S N 0.650 116.440 115.700 0.150 0.000 2.377 533 S HA 0.033 4.505 4.470 0.002 0.000 0.223 533 S C 0.557 175.218 174.600 0.102 0.000 1.030 533 S CA 1.286 59.554 58.200 0.114 0.000 0.970 533 S CB -0.019 63.250 63.200 0.114 0.000 0.830 533 S HN 0.775 nan 8.310 nan 0.000 0.473 534 E N 0.876 121.143 120.200 0.111 0.000 2.721 534 E HA 0.197 4.548 4.350 0.002 0.000 0.392 534 E C -1.428 175.228 176.600 0.093 0.000 1.068 534 E CA -0.148 56.304 56.400 0.087 0.000 0.744 534 E CB 0.441 30.178 29.700 0.062 0.000 1.593 534 E HN 0.509 nan 8.360 nan 0.000 0.382 535 N N 0.904 119.674 118.700 0.117 0.000 2.354 535 N HA 0.207 4.948 4.740 0.002 0.000 0.246 535 N C 0.140 175.687 175.510 0.063 0.000 1.285 535 N CA 0.580 53.705 53.050 0.124 0.000 0.925 535 N CB 0.904 39.474 38.487 0.138 0.000 1.174 535 N HN 0.328 nan 8.380 nan 0.000 0.478 539 A N 4.615 127.159 122.820 -0.460 0.000 2.582 539 A HA 0.640 4.962 4.320 0.002 0.000 0.336 539 A C -0.795 176.390 177.584 -0.664 0.000 1.445 539 A CA -0.392 51.194 52.037 -0.753 0.000 0.997 539 A CB 0.017 18.128 19.000 -1.483 0.000 1.148 539 A HN 0.265 nan 8.150 nan 0.000 0.514 540 V N 2.636 122.158 119.914 -0.654 0.000 2.709 540 V HA 0.505 4.626 4.120 0.002 0.000 0.308 540 V C -1.150 174.662 176.094 -0.470 0.000 1.062 540 V CA -0.518 61.513 62.300 -0.449 0.000 0.901 540 V CB 1.694 33.249 31.823 -0.446 0.000 1.003 540 V HN 0.748 nan 8.190 nan 0.000 0.425 541 Y N 2.142 122.414 120.300 -0.047 0.000 2.524 541 Y HA 0.576 5.127 4.550 0.002 0.000 0.344 541 Y C 0.282 176.333 175.900 0.251 0.000 1.012 541 Y CA -0.906 57.259 58.100 0.108 0.000 1.068 541 Y CB 2.040 40.571 38.460 0.119 0.000 1.249 541 Y HN 0.525 nan 8.280 nan 0.000 0.468 542 N N 1.605 120.613 118.700 0.513 0.000 2.361 542 N HA 0.344 5.085 4.740 0.002 0.000 0.302 542 N C -1.367 174.473 175.510 0.550 0.000 1.074 542 N CA -0.769 52.577 53.050 0.493 0.000 0.850 542 N CB 2.324 41.001 38.487 0.316 0.000 1.228 542 N HN 0.510 nan 8.380 nan 0.000 0.491 543 L N 2.454 123.903 121.223 0.376 0.000 2.426 543 L HA 0.148 4.489 4.340 0.002 0.000 0.271 543 L C 0.328 177.377 176.870 0.298 0.000 1.169 543 L CA 0.395 55.221 54.840 -0.023 0.000 0.836 543 L CB 0.160 42.193 42.059 -0.043 0.000 1.112 543 L HN 0.706 nan 8.230 nan 0.000 0.465 544 Y N 2.357 122.737 120.300 0.134 0.000 2.515 544 Y HA 0.812 5.364 4.550 0.002 0.000 0.267 544 Y C -0.194 175.698 175.900 -0.013 0.000 1.058 544 Y CA -0.136 57.965 58.100 0.001 0.000 1.231 544 Y CB -0.290 38.149 38.460 -0.035 0.000 1.350 544 Y HN 0.570 nan 8.280 nan 0.000 0.554 545 A N 0.516 123.176 122.820 -0.266 0.000 2.594 545 A HA 0.792 5.113 4.320 0.002 0.000 0.295 545 A C -2.017 175.680 177.584 0.188 0.000 1.071 545 A CA -0.586 51.450 52.037 -0.002 0.000 0.685 545 A CB 1.650 20.459 19.000 -0.317 0.000 1.285 545 A HN 0.226 nan 8.150 nan 0.000 0.405 546 V N 0.892 120.969 119.914 0.272 0.000 2.668 546 V HA 0.607 4.728 4.120 0.002 0.000 0.304 546 V C 0.125 176.319 176.094 0.167 0.000 1.071 546 V CA -0.489 61.931 62.300 0.201 0.000 0.894 546 V CB 1.782 33.703 31.823 0.164 0.000 1.008 546 V HN 1.064 nan 8.190 nan 0.000 0.425 547 S N 4.287 120.135 115.700 0.246 0.000 2.452 547 S HA 0.491 4.962 4.470 0.002 0.000 0.284 547 S C -0.221 174.539 174.600 0.266 0.000 1.171 547 S CA -0.484 57.870 58.200 0.257 0.000 1.064 547 S CB 0.030 63.439 63.200 0.350 0.000 0.967 547 S HN 0.819 nan 8.310 nan 0.000 0.484 548 N N 3.559 122.370 118.700 0.185 0.000 2.430 548 N HA 0.294 5.036 4.740 0.002 0.000 0.292 548 N C -0.842 174.765 175.510 0.161 0.000 1.051 548 N CA -0.736 52.388 53.050 0.123 0.000 0.917 548 N CB 0.919 39.342 38.487 -0.107 0.000 1.164 548 N HN 0.655 nan 8.380 nan 0.000 0.484 549 H N 0.662 119.692 119.070 -0.067 0.000 2.469 549 H HA 0.488 5.045 4.556 0.002 0.000 0.342 549 H C -1.281 173.920 175.328 -0.213 0.000 1.115 549 H CA -0.451 55.355 56.048 -0.403 0.000 1.204 549 H CB 1.503 30.887 29.762 -0.631 0.000 1.492 549 H HN 0.475 nan 8.280 nan 0.000 0.499 550 S N 3.457 118.731 115.700 -0.710 0.000 2.647 550 S HA 0.674 5.145 4.470 0.002 0.000 0.300 550 S C -0.179 174.090 174.600 -0.551 0.000 1.129 550 S CA 0.430 58.392 58.200 -0.396 0.000 1.029 550 S CB 0.879 63.982 63.200 -0.161 0.000 1.007 550 S HN 1.177 nan 8.310 nan 0.000 0.484 551 G N 2.822 111.454 108.800 -0.279 0.000 2.292 551 G HA2 0.225 4.186 3.960 0.002 0.000 0.194 551 G HA3 0.225 4.186 3.960 0.002 0.000 0.194 551 G C -0.231 174.705 174.900 0.060 0.000 1.329 551 G CA 0.182 45.209 45.100 -0.122 0.000 1.100 551 G HN 1.524 nan 8.290 nan 0.000 0.470 552 T N -3.299 111.339 114.554 0.141 0.000 2.841 552 T HA 0.612 4.963 4.350 0.002 0.000 0.276 552 T C 1.813 176.599 174.700 0.142 0.000 1.003 552 T CA 1.312 63.486 62.100 0.124 0.000 0.995 552 T CB 1.092 70.003 68.868 0.072 0.000 1.260 552 T HN 1.851 nan 8.240 nan 0.000 0.581 553 T N -1.166 113.431 114.554 0.071 0.000 2.929 553 T HA -0.049 4.303 4.350 0.002 0.000 0.271 553 T C 1.699 176.427 174.700 0.046 0.000 1.085 553 T CA 1.097 63.223 62.100 0.043 0.000 1.125 553 T CB -0.649 68.264 68.868 0.076 0.000 0.874 553 T HN 0.523 nan 8.240 nan 0.000 0.494 554 M N 0.594 120.232 119.600 0.063 0.000 2.509 554 M HA 0.420 4.902 4.480 0.002 0.000 0.250 554 M C 1.029 177.375 176.300 0.078 0.000 1.132 554 M CA 0.242 55.575 55.300 0.056 0.000 1.080 554 M CB 0.893 33.520 32.600 0.044 0.000 1.408 554 M HN 0.504 nan 8.290 nan 0.000 0.484 555 G N -1.225 107.643 108.800 0.113 0.000 2.377 555 G HA2 0.518 4.480 3.960 0.002 0.000 0.297 555 G HA3 0.518 4.480 3.960 0.002 0.000 0.297 555 G C -0.975 173.992 174.900 0.112 0.000 1.547 555 G CA -0.326 44.849 45.100 0.125 0.000 0.833 555 G HN 0.341 nan 8.290 nan 0.000 0.583 556 G N -0.855 107.988 108.800 0.072 0.000 2.455 556 G HA2 0.555 4.516 3.960 0.002 0.000 0.223 556 G HA3 0.555 4.516 3.960 0.002 0.000 0.223 556 G C -1.761 173.126 174.900 -0.021 0.000 1.226 556 G CA 0.043 45.091 45.100 -0.088 0.000 0.948 556 G HN 1.546 nan 8.290 nan 0.000 0.478 557 H N -1.145 117.728 119.070 -0.329 0.000 2.771 557 H HA 0.711 5.268 4.556 0.002 0.000 0.361 557 H C -1.638 173.567 175.328 -0.206 0.000 1.108 557 H CA -0.540 55.424 56.048 -0.140 0.000 1.201 557 H CB 1.484 31.210 29.762 -0.060 0.000 1.681 557 H HN 0.479 nan 8.280 nan 0.000 0.534 558 Y N 2.148 122.241 120.300 -0.345 0.000 2.361 558 Y HA 0.445 4.996 4.550 0.002 0.000 0.332 558 Y C 0.759 176.568 175.900 -0.152 0.000 1.101 558 Y CA -0.104 57.915 58.100 -0.136 0.000 1.137 558 Y CB 1.888 40.356 38.460 0.013 0.000 1.207 558 Y HN 0.717 nan 8.280 nan 0.000 0.463 559 T N -0.533 114.130 114.554 0.182 0.000 2.864 559 T HA 0.939 5.290 4.350 0.002 0.000 0.289 559 T C -1.012 173.774 174.700 0.143 0.000 1.082 559 T CA -1.037 61.166 62.100 0.172 0.000 1.009 559 T CB 1.781 70.765 68.868 0.194 0.000 1.234 559 T HN 0.775 nan 8.240 nan 0.000 0.526 560 A N 0.876 123.817 122.820 0.202 0.000 2.371 560 A HA 0.714 5.035 4.320 0.002 0.000 0.311 560 A C -1.677 176.176 177.584 0.449 0.000 1.068 560 A CA -0.851 51.300 52.037 0.191 0.000 0.744 560 A CB 0.882 19.952 19.000 0.116 0.000 1.239 560 A HN 0.710 nan 8.150 nan 0.000 0.435 561 Y N 0.165 120.702 120.300 0.395 0.000 2.328 561 Y HA 0.561 5.113 4.550 0.002 0.000 0.337 561 Y C 0.222 176.484 175.900 0.603 0.000 1.008 561 Y CA -1.849 56.578 58.100 0.545 0.000 1.129 561 Y CB 1.207 39.958 38.460 0.486 0.000 1.185 561 Y HN 0.668 nan 8.280 nan 0.000 0.476 562 C N 3.313 123.074 119.300 0.768 0.000 2.609 562 C HA 0.544 5.006 4.460 0.002 0.000 0.313 562 C C 0.040 174.968 174.990 -0.102 0.000 1.175 562 C CA -1.395 57.779 59.018 0.260 0.000 1.434 562 C CB 1.913 29.675 27.740 0.036 0.000 2.005 562 C HN 0.844 nan 8.230 nan 0.000 0.471 563 R N 1.644 121.719 120.500 -0.707 0.000 2.207 563 R HA 0.366 4.707 4.340 0.002 0.000 0.334 563 R C 0.187 176.354 176.300 -0.222 0.000 1.013 563 R CA 0.172 55.759 56.100 -0.854 0.000 0.858 563 R CB 0.780 30.338 30.300 -1.237 0.000 1.094 563 R HN 0.862 nan 8.270 nan 0.000 0.457 564 S N 5.714 121.398 115.700 -0.026 0.000 2.575 564 S HA 0.058 4.529 4.470 0.002 0.000 0.295 564 S C -2.151 172.483 174.600 0.058 0.000 1.267 564 S CA -0.956 57.327 58.200 0.139 0.000 1.074 564 S CB 0.411 63.729 63.200 0.198 0.000 0.829 564 S HN 0.454 nan 8.310 nan 0.000 0.497 565 P HA 0.125 nan 4.420 nan 0.000 0.262 565 P C 1.003 178.282 177.300 -0.035 0.000 1.182 565 P CA 1.060 64.118 63.100 -0.070 0.000 0.761 565 P CB 0.145 31.736 31.700 -0.181 0.000 0.795 566 G N 2.694 111.469 108.800 -0.043 0.000 2.284 566 G HA2 -0.325 3.636 3.960 0.002 0.000 0.261 566 G HA3 -0.325 3.636 3.960 0.002 0.000 0.261 566 G C 1.001 175.908 174.900 0.012 0.000 0.997 566 G CA 0.886 45.975 45.100 -0.017 0.000 0.621 566 G HN 0.502 nan 8.290 nan 0.000 0.534 567 T N 0.067 114.635 114.554 0.023 0.000 3.037 567 T HA 0.405 4.756 4.350 0.002 0.000 0.251 567 T C 2.310 177.036 174.700 0.044 0.000 1.079 567 T CA 1.538 63.666 62.100 0.047 0.000 1.067 567 T CB 0.098 69.015 68.868 0.082 0.000 0.948 567 T HN 1.980 nan 8.240 nan 0.000 0.496 568 G N 1.979 110.788 108.800 0.015 0.000 2.189 568 G HA2 -0.274 3.687 3.960 0.002 0.000 0.267 568 G HA3 -0.274 3.687 3.960 0.002 0.000 0.267 568 G C -0.122 174.814 174.900 0.060 0.000 0.975 568 G CA 0.160 45.288 45.100 0.047 0.000 0.644 568 G HN 0.556 nan 8.290 nan 0.000 0.537 569 E N -0.567 119.643 120.200 0.016 0.000 2.146 569 E HA 0.468 4.819 4.350 0.002 0.000 0.282 569 E C -0.406 176.196 176.600 0.004 0.000 0.989 569 E CA -0.861 55.579 56.400 0.067 0.000 0.799 569 E CB 0.624 30.399 29.700 0.125 0.000 1.088 569 E HN 0.362 nan 8.360 nan 0.000 0.397 570 W N 1.509 122.810 121.300 0.002 0.000 2.438 570 W HA 0.325 4.986 4.660 0.003 0.000 0.324 570 W C 0.038 176.433 176.519 -0.208 0.000 1.119 570 W CA -0.119 57.249 57.345 0.039 0.000 1.221 570 W CB 0.904 30.372 29.460 0.014 0.000 1.253 570 W HN 0.556 nan 8.180 nan 0.000 0.555 571 H N -0.129 119.154 119.070 0.355 0.000 2.821 571 H HA 0.454 5.012 4.556 0.003 0.000 0.373 571 H C -0.604 174.841 175.328 0.194 0.000 1.165 571 H CA -0.851 55.248 56.048 0.085 0.000 1.154 571 H CB 1.817 31.414 29.762 -0.276 0.000 1.765 571 H HN 0.083 nan 8.280 nan 0.000 0.549 572 T N 2.977 117.605 114.554 0.124 0.000 2.744 572 T HA 0.315 4.666 4.350 0.002 0.000 0.291 572 T C -0.692 174.061 174.700 0.089 0.000 0.957 572 T CA -0.417 61.861 62.100 0.297 0.000 1.002 572 T CB -0.215 68.780 68.868 0.211 0.000 0.919 572 T HN 0.254 nan 8.240 nan 0.000 0.468 573 F N 3.686 123.799 119.950 0.271 0.000 2.361 573 F HA 0.417 4.945 4.527 0.002 0.000 0.364 573 F C 0.825 176.715 175.800 0.149 0.000 1.117 573 F CA -0.986 57.109 58.000 0.158 0.000 1.071 573 F CB 0.826 39.889 39.000 0.105 0.000 1.188 573 F HN 0.370 nan 8.300 nan 0.000 0.464 574 N N 4.158 123.006 118.700 0.246 0.000 2.716 574 N HA 0.185 4.927 4.740 0.002 0.000 0.253 574 N C -0.173 175.454 175.510 0.194 0.000 1.170 574 N CA -0.092 53.099 53.050 0.235 0.000 0.807 574 N CB 0.075 38.697 38.487 0.225 0.000 1.183 574 N HN 0.614 nan 8.380 nan 0.000 0.524 575 D N -0.036 120.463 120.400 0.166 0.000 3.927 575 D HA -0.299 4.343 4.640 0.002 0.000 0.142 575 D C 1.021 177.374 176.300 0.088 0.000 0.830 575 D CA 2.498 56.565 54.000 0.111 0.000 1.091 575 D CB -1.150 39.729 40.800 0.133 0.000 0.495 575 D HN 0.529 nan 8.370 nan 0.000 0.489 576 S N -0.586 115.152 115.700 0.064 0.000 2.515 576 S HA 0.074 4.546 4.470 0.002 0.000 0.231 576 S C 0.811 175.424 174.600 0.021 0.000 0.987 576 S CA 1.144 59.364 58.200 0.034 0.000 0.936 576 S CB 0.163 63.374 63.200 0.020 0.000 0.766 576 S HN 0.509 nan 8.310 nan 0.000 0.528 577 S N 0.787 116.507 115.700 0.034 0.000 2.442 577 S HA 0.632 5.103 4.470 0.002 0.000 0.297 577 S C -0.811 173.766 174.600 -0.039 0.000 1.131 577 S CA -0.599 57.602 58.200 0.002 0.000 1.092 577 S CB 1.156 64.367 63.200 0.019 0.000 0.998 577 S HN 0.219 nan 8.310 nan 0.000 0.478 578 V N 4.217 124.059 119.914 -0.120 0.000 2.540 578 V HA 0.757 4.878 4.120 0.002 0.000 0.302 578 V C 0.057 176.044 176.094 -0.179 0.000 1.035 578 V CA -0.594 61.526 62.300 -0.301 0.000 0.873 578 V CB 1.745 33.305 31.823 -0.438 0.000 0.992 578 V HN 0.939 nan 8.190 nan 0.000 0.428 579 T N 5.978 120.448 114.554 -0.139 0.000 3.032 579 T HA 0.569 4.920 4.350 0.002 0.000 0.312 579 T C -3.096 171.601 174.700 -0.005 0.000 1.078 579 T CA -1.648 60.435 62.100 -0.029 0.000 1.028 579 T CB 2.422 71.272 68.868 -0.030 0.000 1.091 579 T HN 0.398 nan 8.240 nan 0.000 0.457 580 P HA 0.390 nan 4.420 nan 0.000 0.271 580 P C -0.545 176.643 177.300 -0.185 0.000 1.218 580 P CA -0.310 62.629 63.100 -0.269 0.000 0.780 580 P CB 0.387 31.983 31.700 -0.172 0.000 0.901 581 M N -0.414 119.064 119.600 -0.202 0.000 2.618 581 M HA 0.670 5.151 4.480 0.002 0.000 0.281 581 M C -0.785 175.454 176.300 -0.102 0.000 1.267 581 M CA -0.865 54.348 55.300 -0.145 0.000 0.845 581 M CB 2.268 34.748 32.600 -0.200 0.000 1.732 581 M HN 0.228 nan 8.290 nan 0.000 0.461 582 S N 0.312 115.939 115.700 -0.120 0.000 2.654 582 S HA 0.390 4.862 4.470 0.002 0.000 0.283 582 S C 0.825 175.300 174.600 -0.209 0.000 1.180 582 S CA -0.071 58.070 58.200 -0.099 0.000 1.021 582 S CB 1.398 64.549 63.200 -0.082 0.000 1.018 582 S HN 0.936 nan 8.310 nan 0.000 0.532 583 S N 0.973 116.536 115.700 -0.227 0.000 2.442 583 S HA -0.146 4.325 4.470 0.002 0.000 0.236 583 S C 1.762 176.165 174.600 -0.329 0.000 1.007 583 S CA 1.019 58.943 58.200 -0.460 0.000 0.965 583 S CB -1.143 61.883 63.200 -0.289 0.000 0.773 583 S HN 1.127 nan 8.310 nan 0.000 0.504 584 S N 0.712 116.290 115.700 -0.203 0.000 2.555 584 S HA 0.059 4.530 4.470 0.002 0.000 0.230 584 S C 1.556 176.054 174.600 -0.169 0.000 0.978 584 S CA 0.228 58.333 58.200 -0.158 0.000 0.934 584 S CB -0.391 62.745 63.200 -0.107 0.000 0.766 584 S HN 0.674 nan 8.310 nan 0.000 0.533 585 Q N 0.228 119.896 119.800 -0.220 0.000 2.282 585 Q HA 0.251 4.592 4.340 0.002 0.000 0.206 585 Q C 1.954 177.800 176.000 -0.256 0.000 0.878 585 Q CA 0.382 56.056 55.803 -0.215 0.000 0.944 585 Q CB 0.682 29.278 28.738 -0.237 0.000 1.100 585 Q HN 0.571 nan 8.270 nan 0.000 0.509 586 V N -0.438 119.287 119.914 -0.316 0.000 2.591 586 V HA 0.027 4.149 4.120 0.002 0.000 0.249 586 V C 0.634 176.833 176.094 0.176 0.000 1.053 586 V CA 0.648 62.855 62.300 -0.154 0.000 1.068 586 V CB 0.030 31.540 31.823 -0.523 0.000 0.689 586 V HN 0.109 nan 8.190 nan 0.000 0.462 587 R N 2.234 122.710 120.500 -0.040 0.000 2.242 587 R HA 0.458 4.800 4.340 0.002 0.000 0.334 587 R C 0.061 176.507 176.300 0.243 0.000 1.071 587 R CA 0.733 56.792 56.100 -0.067 0.000 0.922 587 R CB 0.678 30.759 30.300 -0.364 0.000 1.023 587 R HN 0.751 nan 8.270 nan 0.000 0.458 588 T N -2.144 112.690 114.554 0.467 0.000 2.841 588 T HA 0.183 4.534 4.350 0.002 0.000 0.296 588 T C 0.824 175.856 174.700 0.553 0.000 1.166 588 T CA -0.884 61.472 62.100 0.427 0.000 1.007 588 T CB 1.784 70.846 68.868 0.324 0.000 1.253 588 T HN 0.200 nan 8.240 nan 0.000 0.511 589 S N 0.103 116.070 115.700 0.446 0.000 2.474 589 S HA -0.043 4.429 4.470 0.002 0.000 0.235 589 S C 1.115 175.856 174.600 0.235 0.000 0.997 589 S CA 0.949 59.373 58.200 0.375 0.000 0.949 589 S CB -0.443 62.909 63.200 0.253 0.000 0.766 589 S HN 0.713 nan 8.310 nan 0.000 0.517 590 D N 1.624 122.151 120.400 0.212 0.000 2.347 590 D HA 0.198 4.839 4.640 0.002 0.000 0.213 590 D C 0.731 177.124 176.300 0.155 0.000 0.985 590 D CA 0.112 54.197 54.000 0.142 0.000 0.879 590 D CB -0.233 40.625 40.800 0.098 0.000 0.919 590 D HN 0.318 nan 8.370 nan 0.000 0.526 591 A N 0.602 123.538 122.820 0.194 0.000 2.563 591 A HA -0.099 4.222 4.320 0.002 0.000 0.256 591 A C 0.421 178.089 177.584 0.140 0.000 1.056 591 A CA 0.383 52.498 52.037 0.130 0.000 0.775 591 A CB -0.168 18.905 19.000 0.122 0.000 0.973 591 A HN 0.279 nan 8.150 nan 0.000 0.516 592 Y N 2.617 122.923 120.300 0.009 0.000 2.664 592 Y HA 0.473 5.025 4.550 0.002 0.000 0.278 592 Y C -0.008 175.910 175.900 0.029 0.000 1.130 592 Y CA 0.205 58.324 58.100 0.031 0.000 1.260 592 Y CB 0.359 38.913 38.460 0.157 0.000 1.369 592 Y HN 0.461 nan 8.280 nan 0.000 0.499 593 L N 1.988 123.186 121.223 -0.042 0.000 2.365 593 L HA 0.482 4.823 4.340 0.002 0.000 0.273 593 L C -1.401 175.338 176.870 -0.218 0.000 1.000 593 L CA -0.690 54.021 54.840 -0.216 0.000 0.819 593 L CB 2.492 44.441 42.059 -0.183 0.000 1.284 593 L HN -0.113 nan 8.230 nan 0.000 0.418 594 L N 3.142 124.132 121.223 -0.387 0.000 2.333 594 L HA 0.514 4.855 4.340 0.002 0.000 0.280 594 L C -1.142 175.443 176.870 -0.476 0.000 1.004 594 L CA -0.325 54.291 54.840 -0.374 0.000 0.820 594 L CB 1.468 43.324 42.059 -0.339 0.000 1.247 594 L HN 0.383 nan 8.230 nan 0.000 0.416 595 F N 2.394 122.090 119.950 -0.423 0.000 2.385 595 F HA 0.458 4.986 4.527 0.002 0.000 0.360 595 F C -0.280 175.125 175.800 -0.658 0.000 1.122 595 F CA -0.489 57.207 58.000 -0.507 0.000 1.090 595 F CB 0.884 39.407 39.000 -0.794 0.000 1.150 595 F HN 0.251 nan 8.300 nan 0.000 0.472 596 Y N 1.650 121.935 120.300 -0.026 0.000 2.446 596 Y HA 0.414 4.965 4.550 0.001 0.000 0.338 596 Y C -0.082 176.096 175.900 0.463 0.000 1.055 596 Y CA -1.092 57.106 58.100 0.164 0.000 1.101 596 Y CB 1.768 40.196 38.460 -0.052 0.000 1.221 596 Y HN 0.533 nan 8.280 nan 0.000 0.460 597 E N 2.394 123.059 120.200 0.774 0.000 2.256 597 E HA 0.485 4.836 4.350 0.002 0.000 0.267 597 E C -1.375 175.506 176.600 0.468 0.000 0.892 597 E CA -0.970 55.779 56.400 0.581 0.000 0.775 597 E CB 1.910 31.782 29.700 0.287 0.000 1.207 597 E HN 0.544 nan 8.360 nan 0.000 0.420 598 L N 1.620 122.941 121.223 0.163 0.000 2.615 598 L HA 0.037 4.379 4.340 0.002 0.000 0.284 598 L C 0.322 177.141 176.870 -0.085 0.000 1.237 598 L CA 0.198 54.906 54.840 -0.219 0.000 0.905 598 L CB 0.120 42.052 42.059 -0.212 0.000 1.149 598 L HN 0.707 nan 8.230 nan 0.000 0.499 599 A N 3.590 126.331 122.820 -0.131 0.000 2.309 599 A HA 0.530 4.851 4.320 0.002 0.000 0.298 599 A C 0.545 178.091 177.584 -0.064 0.000 1.165 599 A CA -0.021 51.989 52.037 -0.046 0.000 0.821 599 A CB 0.856 19.846 19.000 -0.017 0.000 1.102 599 A HN 0.929 nan 8.150 nan 0.000 0.500 600 S N 0.000 115.683 115.700 -0.028 0.000 2.498 600 S HA 0.000 4.471 4.470 0.002 0.000 0.327 600 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 600 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 600 S HN 0.000 nan 8.310 nan 0.000 0.517