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 2bg5_1_B DATA FIRST_RESID 251 DATA SEQUENCE EGLKQLKDLP AETPDGKKVX LAANIGTPKD VASALANGAE GVGLFRTEFL DATA SEQUENCE YXDRNSLPSE EEQFEAYKEV VEKXGGRPVT IRTLDIGGDK ELPYLDXPKE DATA SEQUENCE XNPFLGYRAI RLCLDRPDIF KTQLRAILRA SAYGNVQIXY PXISSVEEVR DATA SEQUENCE KANSILEEVK AELDREGVKY DKEIKVGIXV EIPSAAVTAD ILAKEVDFFS DATA SEQUENCE IGTNDLTQYT LAVDRXNEHV KEYYQPFHPA ILRLVKXVID AAHKEGKFAA DATA SEQUENCE XCGEXAGDPL AAVILLGLGL DEFSXSATSI PEIKNIIRNV EYEKAKEIAE DATA SEQUENCE KALNXSEARE IEKXXKDVIK DIG 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.592 176.600 -0.013 0.000 1.382 251 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 251 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 252 G N 1.354 110.147 108.800 -0.012 0.000 2.580 252 G HA2 0.350 4.309 3.960 -0.002 0.000 0.278 252 G HA3 0.350 4.309 3.960 -0.002 0.000 0.278 252 G C 0.890 175.782 174.900 -0.014 0.000 1.212 252 G CA -0.348 44.745 45.100 -0.012 0.000 0.939 252 G HN 0.133 nan 8.290 nan 0.000 0.513 253 L N -0.400 120.815 121.223 -0.013 0.000 2.012 253 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 253 L C 2.923 179.783 176.870 -0.016 0.000 1.073 253 L CA 1.583 56.414 54.840 -0.015 0.000 0.748 253 L CB -0.380 41.671 42.059 -0.013 0.000 0.891 253 L HN 0.618 nan 8.230 nan 0.000 0.431 254 K N 0.182 120.573 120.400 -0.014 0.000 2.009 254 K HA -0.289 4.030 4.320 -0.002 0.000 0.210 254 K C 2.266 178.856 176.600 -0.016 0.000 1.049 254 K CA 1.961 58.239 56.287 -0.015 0.000 0.929 254 K CB -0.096 32.397 32.500 -0.013 0.000 0.714 254 K HN 0.248 nan 8.250 nan 0.000 0.440 255 Q N 0.521 120.311 119.800 -0.015 0.000 2.084 255 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 255 Q C 2.037 178.025 176.000 -0.020 0.000 0.978 255 Q CA 1.378 57.171 55.803 -0.016 0.000 0.844 255 Q CB -0.031 28.698 28.738 -0.015 0.000 0.898 255 Q HN 0.350 nan 8.270 nan 0.000 0.426 256 L N 0.623 121.833 121.223 -0.021 0.000 2.201 256 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 256 L C 2.601 179.454 176.870 -0.028 0.000 1.105 256 L CA 1.077 55.901 54.840 -0.026 0.000 0.775 256 L CB -0.444 41.599 42.059 -0.027 0.000 0.913 256 L HN 0.257 nan 8.230 nan 0.000 0.440 257 K N 0.369 120.754 120.400 -0.025 0.000 2.034 257 K HA -0.251 4.068 4.320 -0.002 0.000 0.214 257 K C 1.199 177.782 176.600 -0.028 0.000 1.051 257 K CA 2.188 58.459 56.287 -0.026 0.000 0.931 257 K CB -0.036 32.450 32.500 -0.023 0.000 0.715 257 K HN 0.328 nan 8.250 nan 0.000 0.446 258 D N 0.296 120.680 120.400 -0.026 0.000 2.350 258 D HA 0.057 4.696 4.640 -0.002 0.000 0.213 258 D C 0.392 176.674 176.300 -0.030 0.000 1.031 258 D CA 0.196 54.180 54.000 -0.027 0.000 0.861 258 D CB 0.209 40.995 40.800 -0.023 0.000 0.926 258 D HN 0.197 nan 8.370 nan 0.000 0.520 259 L N 2.686 123.891 121.223 -0.031 0.000 2.417 259 L HA 0.219 4.558 4.340 -0.002 0.000 0.268 259 L C -1.942 174.903 176.870 -0.042 0.000 1.158 259 L CA -1.560 53.260 54.840 -0.034 0.000 0.819 259 L CB 0.543 42.583 42.059 -0.032 0.000 1.112 259 L HN -0.214 nan 8.230 nan 0.000 0.458 260 P HA 0.105 nan 4.420 nan 0.000 0.276 260 P C -1.093 176.168 177.300 -0.066 0.000 1.244 260 P CA -0.583 62.484 63.100 -0.054 0.000 0.801 260 P CB 1.020 32.690 31.700 -0.050 0.000 1.006 261 A N 1.796 124.566 122.820 -0.084 0.000 2.922 261 A HA 0.241 4.561 4.320 -0.002 0.000 0.298 261 A C 0.296 177.819 177.584 -0.103 0.000 1.588 261 A CA -0.123 51.848 52.037 -0.110 0.000 1.288 261 A CB -0.799 18.106 19.000 -0.157 0.000 1.130 261 A HN 0.584 nan 8.150 nan 0.000 0.557 262 E N 2.064 122.217 120.200 -0.080 0.000 2.256 262 E HA 0.410 4.759 4.350 -0.002 0.000 0.268 262 E C -0.063 176.506 176.600 -0.051 0.000 0.877 262 E CA -0.525 55.832 56.400 -0.071 0.000 0.757 262 E CB 1.487 31.152 29.700 -0.058 0.000 1.183 262 E HN 0.590 nan 8.360 nan 0.000 0.418 263 T N 1.315 115.842 114.554 -0.045 0.000 2.860 263 T HA 0.190 4.539 4.350 -0.002 0.000 0.299 263 T C -1.815 172.886 174.700 0.002 0.000 1.045 263 T CA -1.265 60.831 62.100 -0.007 0.000 1.071 263 T CB 0.908 69.796 68.868 0.033 0.000 0.985 263 T HN 0.280 nan 8.240 nan 0.000 0.537 264 P HA -0.073 nan 4.420 nan 0.000 0.219 264 P C 0.814 178.127 177.300 0.021 0.000 1.146 264 P CA 1.049 64.156 63.100 0.013 0.000 0.808 264 P CB -0.097 31.613 31.700 0.017 0.000 0.779 265 D N -2.250 118.173 120.400 0.040 0.000 2.325 265 D HA 0.166 4.806 4.640 -0.002 0.000 0.225 265 D C 1.272 177.596 176.300 0.041 0.000 1.096 265 D CA 0.209 54.239 54.000 0.050 0.000 0.844 265 D CB -0.834 40.012 40.800 0.076 0.000 0.925 265 D HN 0.211 nan 8.370 nan 0.000 0.513 266 G N 0.398 109.205 108.800 0.012 0.000 2.141 266 G HA2 -0.286 3.674 3.960 -0.002 0.000 0.231 266 G HA3 -0.286 3.674 3.960 -0.002 0.000 0.231 266 G C 0.142 175.010 174.900 -0.053 0.000 0.984 266 G CA -0.025 45.067 45.100 -0.014 0.000 0.660 266 G HN 0.501 nan 8.290 nan 0.000 0.525 267 K N 1.221 121.562 120.400 -0.097 0.000 2.285 267 K HA 0.551 4.870 4.320 -0.002 0.000 0.286 267 K C 0.292 176.783 176.600 -0.183 0.000 1.072 267 K CA -0.572 55.574 56.287 -0.236 0.000 0.913 267 K CB 0.517 32.670 32.500 -0.579 0.000 1.067 267 K HN 0.256 nan 8.250 nan 0.000 0.479 268 K N 3.944 124.257 120.400 -0.146 0.000 2.156 268 K HA 0.408 4.727 4.320 -0.002 0.000 0.271 268 K C -0.515 176.027 176.600 -0.098 0.000 0.995 268 K CA -0.814 55.407 56.287 -0.109 0.000 0.890 268 K CB 0.875 33.326 32.500 -0.083 0.000 1.073 268 K HN 0.495 nan 8.250 nan 0.000 0.454 272 A N 2.003 124.851 122.820 0.046 0.000 2.485 272 A HA 1.024 5.343 4.320 -0.002 0.000 0.292 272 A C -0.928 176.675 177.584 0.032 0.000 1.147 272 A CA -0.120 51.932 52.037 0.025 0.000 0.750 272 A CB 2.026 21.041 19.000 0.025 0.000 1.331 272 A HN 0.830 nan 8.150 nan 0.000 0.419 273 A N 0.648 123.474 122.820 0.011 0.000 2.325 273 A HA 0.687 5.006 4.320 -0.002 0.000 0.333 273 A C -0.689 176.907 177.584 0.020 0.000 1.155 273 A CA -0.736 51.306 52.037 0.008 0.000 0.814 273 A CB 0.456 19.442 19.000 -0.024 0.000 1.206 273 A HN 0.689 nan 8.150 nan 0.000 0.482 274 N N 1.150 119.869 118.700 0.032 0.000 2.434 274 N HA 0.540 5.279 4.740 -0.002 0.000 0.272 274 N C -0.464 175.053 175.510 0.012 0.000 1.040 274 N CA -0.086 52.994 53.050 0.049 0.000 0.956 274 N CB 1.151 39.678 38.487 0.068 0.000 1.108 274 N HN 0.705 nan 8.380 nan 0.000 0.481 275 I N -2.873 117.696 120.570 -0.001 0.000 2.846 275 I HA 0.760 4.929 4.170 -0.002 0.000 0.307 275 I C 0.748 176.879 176.117 0.023 0.000 1.053 275 I CA -0.948 60.304 61.300 -0.079 0.000 1.050 275 I CB 2.312 40.143 38.000 -0.280 0.000 1.239 275 I HN 0.379 nan 8.210 nan 0.000 0.439 276 G N 1.186 109.972 108.800 -0.023 0.000 2.944 276 G HA2 0.349 4.308 3.960 -0.002 0.000 0.223 276 G HA3 0.349 4.308 3.960 -0.002 0.000 0.223 276 G C 0.195 175.002 174.900 -0.155 0.000 1.071 276 G CA 0.509 45.648 45.100 0.066 0.000 0.806 276 G HN 0.768 nan 8.290 nan 0.000 0.538 277 T N -1.128 113.202 114.554 -0.373 0.000 2.830 277 T HA 0.448 4.797 4.350 -0.002 0.000 0.322 277 T C -2.441 171.962 174.700 -0.496 0.000 1.501 277 T CA -0.678 60.969 62.100 -0.755 0.000 1.036 277 T CB 1.849 70.402 68.868 -0.525 0.000 1.379 277 T HN -0.171 nan 8.240 nan 0.000 0.493 278 P HA -0.039 nan 4.420 nan 0.000 0.219 278 P C 1.286 178.468 177.300 -0.197 0.000 1.146 278 P CA 0.821 63.777 63.100 -0.239 0.000 0.808 278 P CB 0.182 31.845 31.700 -0.062 0.000 0.779 279 K N -0.388 119.908 120.400 -0.173 0.000 2.209 279 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 279 K C 1.164 177.689 176.600 -0.125 0.000 1.048 279 K CA 1.136 57.349 56.287 -0.122 0.000 0.940 279 K CB -0.841 31.596 32.500 -0.104 0.000 0.729 279 K HN 0.238 nan 8.250 nan 0.000 0.451 280 D N 0.592 120.893 120.400 -0.165 0.000 2.348 280 D HA -0.065 4.574 4.640 -0.002 0.000 0.216 280 D C 1.791 178.008 176.300 -0.139 0.000 0.970 280 D CA 0.298 54.212 54.000 -0.144 0.000 0.889 280 D CB 0.055 40.754 40.800 -0.168 0.000 0.912 280 D HN -0.108 nan 8.370 nan 0.000 0.524 281 V N 1.211 121.030 119.914 -0.158 0.000 2.407 281 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 281 V C 2.535 178.574 176.094 -0.091 0.000 1.055 281 V CA 1.662 63.881 62.300 -0.136 0.000 1.049 281 V CB -0.660 31.080 31.823 -0.138 0.000 0.662 281 V HN 0.190 nan 8.190 nan 0.000 0.455 282 A N -0.639 122.133 122.820 -0.079 0.000 1.873 282 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 282 A C 2.568 180.122 177.584 -0.051 0.000 1.193 282 A CA 2.528 54.530 52.037 -0.058 0.000 0.629 282 A CB -0.962 18.008 19.000 -0.051 0.000 0.826 282 A HN 0.475 nan 8.150 nan 0.000 0.447 283 S N -0.823 114.846 115.700 -0.053 0.000 2.382 283 S HA -0.012 4.458 4.470 -0.002 0.000 0.228 283 S C 2.176 176.750 174.600 -0.043 0.000 1.027 283 S CA 1.476 59.650 58.200 -0.043 0.000 0.991 283 S CB -0.523 62.652 63.200 -0.042 0.000 0.823 283 S HN 0.830 nan 8.310 nan 0.000 0.469 284 A N 1.594 124.381 122.820 -0.055 0.000 1.865 284 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 284 A C 2.178 179.736 177.584 -0.043 0.000 1.191 284 A CA 1.700 53.707 52.037 -0.051 0.000 0.623 284 A CB -0.970 17.988 19.000 -0.070 0.000 0.826 284 A HN 0.566 nan 8.150 nan 0.000 0.444 285 L N -0.871 120.324 121.223 -0.047 0.000 2.046 285 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 285 L C 3.080 179.930 176.870 -0.033 0.000 1.077 285 L CA 1.003 55.820 54.840 -0.039 0.000 0.747 285 L CB -0.573 41.462 42.059 -0.040 0.000 0.896 285 L HN 0.451 nan 8.230 nan 0.000 0.432 286 A N -0.137 122.664 122.820 -0.032 0.000 1.978 286 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 286 A C 1.889 179.458 177.584 -0.025 0.000 1.170 286 A CA 1.682 53.702 52.037 -0.027 0.000 0.636 286 A CB -0.481 18.503 19.000 -0.027 0.000 0.810 286 A HN 0.482 nan 8.150 nan 0.000 0.448 287 N N -0.976 117.708 118.700 -0.027 0.000 2.336 287 N HA 0.142 4.881 4.740 -0.002 0.000 0.189 287 N C 0.933 176.427 175.510 -0.027 0.000 1.113 287 N CA 0.871 53.906 53.050 -0.024 0.000 0.858 287 N CB 0.450 38.924 38.487 -0.021 0.000 0.970 287 N HN 0.626 nan 8.380 nan 0.000 0.471 288 G N 0.804 109.587 108.800 -0.029 0.000 2.132 288 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.228 288 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.228 288 G C 0.264 175.144 174.900 -0.033 0.000 1.000 288 G CA 0.085 45.166 45.100 -0.031 0.000 0.693 288 G HN 0.523 nan 8.290 nan 0.000 0.515 289 A N -0.271 122.530 122.820 -0.032 0.000 2.540 289 A HA 0.508 4.827 4.320 -0.002 0.000 0.239 289 A C 0.982 178.545 177.584 -0.034 0.000 1.061 289 A CA 1.214 53.232 52.037 -0.030 0.000 0.758 289 A CB 0.165 19.145 19.000 -0.033 0.000 0.991 289 A HN 0.584 nan 8.150 nan 0.000 0.502 290 E N 0.959 121.138 120.200 -0.035 0.000 2.463 290 E HA 0.382 4.731 4.350 -0.002 0.000 0.193 290 E C 0.675 177.247 176.600 -0.047 0.000 1.041 290 E CA 0.537 56.911 56.400 -0.043 0.000 0.879 290 E CB 0.433 30.103 29.700 -0.050 0.000 0.997 290 E HN 0.967 nan 8.360 nan 0.000 0.478 291 G N -0.399 108.378 108.800 -0.039 0.000 2.313 291 G HA2 0.183 4.142 3.960 -0.002 0.000 0.296 291 G HA3 0.183 4.142 3.960 -0.002 0.000 0.296 291 G C -1.661 173.223 174.900 -0.027 0.000 1.356 291 G CA -0.897 44.180 45.100 -0.038 0.000 0.833 291 G HN -0.065 nan 8.290 nan 0.000 0.552 292 V N 1.303 121.206 119.914 -0.018 0.000 2.334 292 V HA 0.565 4.684 4.120 -0.002 0.000 0.281 292 V C 1.299 177.414 176.094 0.035 0.000 1.016 292 V CA 0.575 62.874 62.300 -0.001 0.000 0.832 292 V CB 1.042 32.851 31.823 -0.024 0.000 0.999 292 V HN 1.362 nan 8.190 nan 0.000 0.439 293 G N 4.355 113.185 108.800 0.050 0.000 2.623 293 G HA2 0.161 4.120 3.960 -0.002 0.000 0.214 293 G HA3 0.161 4.120 3.960 -0.002 0.000 0.214 293 G C 0.101 175.075 174.900 0.122 0.000 1.138 293 G CA 0.425 45.571 45.100 0.077 0.000 0.794 293 G HN 0.522 nan 8.290 nan 0.000 0.535 294 L N -0.624 120.679 121.223 0.132 0.000 2.596 294 L HA 0.514 4.854 4.340 -0.002 0.000 0.265 294 L C -1.946 175.070 176.870 0.242 0.000 0.962 294 L CA -1.316 53.631 54.840 0.179 0.000 0.891 294 L CB 1.415 43.567 42.059 0.156 0.000 1.248 294 L HN 0.078 nan 8.230 nan 0.000 0.410 295 F N 5.685 125.690 119.950 0.092 0.000 2.313 295 F HA 0.533 5.060 4.527 -0.001 0.000 0.369 295 F C 0.363 176.261 175.800 0.164 0.000 1.109 295 F CA -0.971 57.098 58.000 0.114 0.000 1.132 295 F CB 0.502 39.566 39.000 0.107 0.000 1.291 295 F HN 0.512 nan 8.300 nan 0.000 0.496 296 R N 2.933 123.763 120.500 0.549 0.000 2.442 296 R HA 0.104 4.443 4.340 -0.002 0.000 0.291 296 R C 1.000 177.581 176.300 0.469 0.000 1.069 296 R CA 0.290 56.620 56.100 0.383 0.000 1.022 296 R CB 0.764 31.254 30.300 0.317 0.000 0.976 296 R HN 0.659 nan 8.270 nan 0.000 0.443 297 T N -1.787 112.944 114.554 0.294 0.000 3.105 297 T HA 0.083 4.432 4.350 -0.002 0.000 0.253 297 T C 0.820 175.685 174.700 0.276 0.000 1.047 297 T CA -0.283 61.987 62.100 0.283 0.000 0.944 297 T CB 0.212 69.175 68.868 0.158 0.000 1.016 297 T HN 0.404 nan 8.240 nan 0.000 0.544 298 E N 1.780 122.169 120.200 0.316 0.000 2.204 298 E HA -0.020 4.329 4.350 -0.002 0.000 0.195 298 E C 1.386 178.166 176.600 0.301 0.000 0.990 298 E CA 1.113 57.678 56.400 0.275 0.000 0.821 298 E CB -0.833 28.985 29.700 0.196 0.000 0.750 298 E HN 0.883 nan 8.360 nan 0.000 0.477 299 F N -0.453 119.633 119.950 0.227 0.000 2.202 299 F HA -0.129 4.397 4.527 -0.001 0.000 0.301 299 F C 1.667 177.550 175.800 0.138 0.000 1.082 299 F CA 0.796 58.900 58.000 0.173 0.000 1.313 299 F CB -0.581 38.517 39.000 0.162 0.000 1.024 299 F HN -0.068 nan 8.300 nan 0.000 0.495 300 L N -1.344 119.425 121.223 -0.756 0.000 2.376 300 L HA -0.032 4.307 4.340 -0.002 0.000 0.219 300 L C 0.242 176.830 176.870 -0.471 0.000 1.133 300 L CA 0.494 54.890 54.840 -0.739 0.000 0.816 300 L CB -0.458 41.020 42.059 -0.967 0.000 0.933 300 L HN 0.189 nan 8.230 nan 0.000 0.449 304 R N -1.440 119.135 120.500 0.125 0.000 2.733 304 R HA 0.545 4.884 4.340 -0.002 0.000 0.272 304 R C -0.726 175.618 176.300 0.074 0.000 1.029 304 R CA -0.754 55.375 56.100 0.049 0.000 0.888 304 R CB 0.398 30.674 30.300 -0.040 0.000 1.251 304 R HN -0.330 nan 8.270 nan 0.000 0.464 305 N N -0.505 118.166 118.700 -0.049 0.000 2.299 305 N HA 0.101 4.840 4.740 -0.002 0.000 0.187 305 N C -0.648 174.705 175.510 -0.263 0.000 1.099 305 N CA 0.579 53.611 53.050 -0.030 0.000 0.867 305 N CB 0.710 39.189 38.487 -0.013 0.000 0.974 305 N HN 0.653 nan 8.380 nan 0.000 0.477 306 S N -1.486 113.794 115.700 -0.699 0.000 2.672 306 S HA 0.488 4.957 4.470 -0.002 0.000 0.271 306 S C -0.756 173.180 174.600 -1.107 0.000 1.171 306 S CA -1.001 56.634 58.200 -0.941 0.000 0.817 306 S CB 1.169 64.160 63.200 -0.348 0.000 1.150 306 S HN -0.039 nan 8.310 nan 0.000 0.478 307 L N 2.328 123.182 121.223 -0.615 0.000 2.461 307 L HA 0.383 4.722 4.340 -0.002 0.000 0.272 307 L C -1.890 174.808 176.870 -0.287 0.000 1.197 307 L CA -1.516 53.165 54.840 -0.265 0.000 0.836 307 L CB 0.194 42.265 42.059 0.020 0.000 1.105 307 L HN 0.547 nan 8.230 nan 0.000 0.477 308 P HA 0.102 nan 4.420 nan 0.000 0.280 308 P C -0.683 176.478 177.300 -0.231 0.000 1.244 308 P CA -0.515 62.373 63.100 -0.353 0.000 0.784 308 P CB 1.180 32.540 31.700 -0.566 0.000 0.913 309 S N 1.120 116.720 115.700 -0.166 0.000 2.589 309 S HA 0.019 4.488 4.470 -0.002 0.000 0.265 309 S C 1.329 175.878 174.600 -0.086 0.000 1.342 309 S CA -0.377 57.763 58.200 -0.100 0.000 1.005 309 S CB 0.766 63.922 63.200 -0.075 0.000 0.909 309 S HN 0.621 nan 8.310 nan 0.000 0.555 310 E N 0.458 120.635 120.200 -0.038 0.000 2.118 310 E HA -0.218 4.132 4.350 -0.002 0.000 0.195 310 E C 1.505 178.118 176.600 0.021 0.000 0.992 310 E CA 1.318 57.717 56.400 -0.002 0.000 0.804 310 E CB -0.050 29.649 29.700 -0.001 0.000 0.741 310 E HN 0.702 nan 8.360 nan 0.000 0.458 311 E N 0.584 120.790 120.200 0.010 0.000 2.047 311 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 311 E C 1.914 178.542 176.600 0.047 0.000 0.987 311 E CA 0.929 57.371 56.400 0.070 0.000 0.799 311 E CB -0.281 29.443 29.700 0.041 0.000 0.752 311 E HN 0.431 nan 8.360 nan 0.000 0.449 312 E N 0.878 121.049 120.200 -0.049 0.000 2.058 312 E HA -0.241 4.109 4.350 -0.002 0.000 0.194 312 E C 2.063 178.540 176.600 -0.206 0.000 0.997 312 E CA 1.373 57.708 56.400 -0.110 0.000 0.801 312 E CB 0.095 29.707 29.700 -0.147 0.000 0.746 312 E HN 0.274 nan 8.360 nan 0.000 0.450 313 Q N -0.437 119.193 119.800 -0.284 0.000 2.050 313 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 313 Q C 2.169 177.762 176.000 -0.680 0.000 0.980 313 Q CA 1.614 57.048 55.803 -0.615 0.000 0.840 313 Q CB -0.377 28.079 28.738 -0.470 0.000 0.898 313 Q HN 0.377 nan 8.270 nan 0.000 0.424 314 F N 2.278 122.039 119.950 -0.315 0.000 2.120 314 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 314 F C 1.940 177.685 175.800 -0.091 0.000 1.095 314 F CA 1.408 59.351 58.000 -0.096 0.000 1.249 314 F CB 0.007 39.015 39.000 0.014 0.000 0.995 314 F HN -0.029 nan 8.300 nan 0.000 0.480 315 E N 0.792 120.779 120.200 -0.354 0.000 2.110 315 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 315 E C 2.437 178.874 176.600 -0.271 0.000 0.988 315 E CA 1.163 57.330 56.400 -0.388 0.000 0.804 315 E CB -0.836 28.774 29.700 -0.150 0.000 0.745 315 E HN 0.549 nan 8.360 nan 0.000 0.458 316 A N 0.562 123.260 122.820 -0.203 0.000 1.897 316 A HA -0.144 4.175 4.320 -0.002 0.000 0.215 316 A C 1.953 179.642 177.584 0.176 0.000 1.181 316 A CA 0.965 53.011 52.037 0.015 0.000 0.620 316 A CB -0.645 18.434 19.000 0.132 0.000 0.821 316 A HN 0.164 nan 8.150 nan 0.000 0.443 317 Y N 0.225 120.581 120.300 0.095 0.000 2.163 317 Y HA -0.136 4.413 4.550 -0.002 0.000 0.288 317 Y C 2.305 178.229 175.900 0.039 0.000 1.136 317 Y CA 1.072 59.262 58.100 0.150 0.000 1.147 317 Y CB -0.903 37.601 38.460 0.073 0.000 0.987 317 Y HN 0.346 nan 8.280 nan 0.000 0.509 318 K N 0.762 121.103 120.400 -0.099 0.000 2.044 318 K HA -0.304 4.015 4.320 -0.002 0.000 0.210 318 K C 2.163 178.676 176.600 -0.145 0.000 1.049 318 K CA 2.031 58.152 56.287 -0.277 0.000 0.927 318 K CB -0.239 31.763 32.500 -0.830 0.000 0.713 318 K HN 0.440 nan 8.250 nan 0.000 0.443 319 E N -0.037 120.090 120.200 -0.122 0.000 2.070 319 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 319 E C 1.817 178.406 176.600 -0.018 0.000 1.004 319 E CA 1.791 58.149 56.400 -0.070 0.000 0.805 319 E CB 0.049 29.720 29.700 -0.049 0.000 0.744 319 E HN 0.195 nan 8.360 nan 0.000 0.451 320 V N 0.278 120.223 119.914 0.051 0.000 2.453 320 V HA -0.185 3.934 4.120 -0.002 0.000 0.247 320 V C 2.360 178.474 176.094 0.033 0.000 1.048 320 V CA 1.196 63.498 62.300 0.005 0.000 1.049 320 V CB 0.051 31.850 31.823 -0.040 0.000 0.672 320 V HN 0.220 nan 8.190 nan 0.000 0.457 321 V N -0.096 119.877 119.914 0.098 0.000 2.343 321 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 321 V C 2.387 178.521 176.094 0.068 0.000 1.051 321 V CA 2.045 64.407 62.300 0.104 0.000 1.036 321 V CB -0.537 31.382 31.823 0.161 0.000 0.654 321 V HN 0.605 nan 8.190 nan 0.000 0.451 322 E N -0.082 120.143 120.200 0.041 0.000 2.028 322 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 322 E C 1.148 177.753 176.600 0.009 0.000 0.988 322 E CA 0.664 57.081 56.400 0.029 0.000 0.799 322 E CB 0.001 29.692 29.700 -0.014 0.000 0.755 322 E HN 0.582 nan 8.360 nan 0.000 0.447 326 G N 0.269 109.078 108.800 0.016 0.000 2.268 326 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.240 326 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.240 326 G C 0.670 175.569 174.900 -0.003 0.000 1.010 326 G CA 0.311 45.417 45.100 0.009 0.000 0.618 326 G HN 0.790 nan 8.290 nan 0.000 0.516 327 R N 1.957 122.451 120.500 -0.010 0.000 2.590 327 R HA 0.408 4.747 4.340 -0.002 0.000 0.274 327 R C -2.200 174.089 176.300 -0.018 0.000 1.061 327 R CA -1.010 55.075 56.100 -0.024 0.000 1.081 327 R CB 0.323 30.606 30.300 -0.029 0.000 0.984 327 R HN 0.202 nan 8.270 nan 0.000 0.448 328 P HA 0.009 nan 4.420 nan 0.000 0.271 328 P C -0.735 176.558 177.300 -0.011 0.000 1.220 328 P CA 0.041 63.121 63.100 -0.034 0.000 0.768 328 P CB 0.795 32.440 31.700 -0.092 0.000 0.848 329 V N 4.370 124.301 119.914 0.028 0.000 2.378 329 V HA 0.222 4.341 4.120 -0.002 0.000 0.288 329 V C 0.392 176.542 176.094 0.093 0.000 1.016 329 V CA -0.207 62.137 62.300 0.074 0.000 0.840 329 V CB 1.543 33.438 31.823 0.121 0.000 0.994 329 V HN 0.474 nan 8.190 nan 0.000 0.431 330 T N 6.909 121.523 114.554 0.100 0.000 2.738 330 T HA 0.548 4.897 4.350 -0.002 0.000 0.298 330 T C -0.012 174.789 174.700 0.168 0.000 0.962 330 T CA 0.008 62.177 62.100 0.114 0.000 0.972 330 T CB 0.173 69.099 68.868 0.096 0.000 0.928 330 T HN 0.381 nan 8.240 nan 0.000 0.474 331 I N 3.509 124.139 120.570 0.101 0.000 2.315 331 I HA 0.383 4.552 4.170 -0.002 0.000 0.291 331 I C 0.686 176.805 176.117 0.003 0.000 1.006 331 I CA -0.773 60.534 61.300 0.011 0.000 1.265 331 I CB 1.088 38.942 38.000 -0.243 0.000 1.387 331 I HN 0.316 nan 8.210 nan 0.000 0.475 332 R N 5.174 125.704 120.500 0.051 0.000 2.265 332 R HA 0.294 4.634 4.340 -0.002 0.000 0.314 332 R C 0.198 176.526 176.300 0.047 0.000 1.053 332 R CA -0.396 55.746 56.100 0.070 0.000 0.931 332 R CB 1.023 31.392 30.300 0.114 0.000 1.024 332 R HN 0.799 nan 8.270 nan 0.000 0.457 333 T N 1.605 116.214 114.554 0.093 0.000 2.748 333 T HA 0.032 4.381 4.350 -0.002 0.000 0.304 333 T C 0.581 175.319 174.700 0.063 0.000 1.041 333 T CA -0.850 61.336 62.100 0.143 0.000 1.033 333 T CB 0.465 69.554 68.868 0.368 0.000 0.995 333 T HN 0.468 nan 8.240 nan 0.000 0.536 334 L N 1.596 122.820 121.223 0.002 0.000 2.706 334 L HA 0.131 4.470 4.340 -0.002 0.000 0.282 334 L C 0.150 176.930 176.870 -0.150 0.000 1.219 334 L CA 0.842 55.569 54.840 -0.188 0.000 0.935 334 L CB -0.406 41.382 42.059 -0.450 0.000 1.204 334 L HN 0.833 nan 8.230 nan 0.000 0.491 335 D N 6.124 126.460 120.400 -0.106 0.000 2.613 335 D HA 0.372 5.011 4.640 -0.002 0.000 0.312 335 D C -0.694 175.582 176.300 -0.040 0.000 1.202 335 D CA -0.134 53.836 54.000 -0.051 0.000 0.825 335 D CB -0.098 40.716 40.800 0.023 0.000 1.113 335 D HN 0.493 nan 8.370 nan 0.000 0.502 336 I N -2.414 118.098 120.570 -0.095 0.000 3.229 336 I HA 0.939 5.108 4.170 -0.002 0.000 0.313 336 I C -0.414 175.650 176.117 -0.089 0.000 1.317 336 I CA -1.154 60.114 61.300 -0.055 0.000 0.940 336 I CB 2.017 39.995 38.000 -0.036 0.000 1.315 336 I HN 0.068 nan 8.210 nan 0.000 0.484 337 G N -0.121 108.658 108.800 -0.034 0.000 2.866 337 G HA2 0.494 4.453 3.960 -0.002 0.000 0.289 337 G HA3 0.494 4.453 3.960 -0.002 0.000 0.289 337 G C 0.378 175.280 174.900 0.004 0.000 1.396 337 G CA -0.341 44.742 45.100 -0.029 0.000 0.848 337 G HN 1.070 nan 8.290 nan 0.000 0.515 338 G N 0.008 108.827 108.800 0.033 0.000 2.564 338 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.216 338 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.216 338 G C 1.165 176.080 174.900 0.025 0.000 1.124 338 G CA 1.584 46.703 45.100 0.031 0.000 0.764 338 G HN 0.716 nan 8.290 nan 0.000 0.550 339 D N 0.260 120.682 120.400 0.036 0.000 2.219 339 D HA -0.028 4.611 4.640 -0.002 0.000 0.205 339 D C 1.037 177.348 176.300 0.018 0.000 0.970 339 D CA 0.530 54.548 54.000 0.030 0.000 0.851 339 D CB 0.087 40.911 40.800 0.040 0.000 0.943 339 D HN 0.034 nan 8.370 nan 0.000 0.488 340 K N 0.980 121.388 120.400 0.015 0.000 2.149 340 K HA 0.119 4.438 4.320 -0.002 0.000 0.245 340 K C 0.031 176.631 176.600 0.001 0.000 1.024 340 K CA -0.258 56.036 56.287 0.011 0.000 0.899 340 K CB 0.485 32.991 32.500 0.011 0.000 1.038 340 K HN -0.021 nan 8.250 nan 0.000 0.496 341 E N 1.906 122.113 120.200 0.012 0.000 1.924 341 E HA 0.142 4.491 4.350 -0.002 0.000 0.261 341 E C -1.034 175.565 176.600 -0.002 0.000 1.088 341 E CA -0.154 56.255 56.400 0.015 0.000 0.909 341 E CB -0.032 29.691 29.700 0.038 0.000 1.112 341 E HN 0.156 nan 8.360 nan 0.000 0.425 342 L N 6.911 128.089 121.223 -0.075 0.000 2.551 342 L HA 0.248 4.587 4.340 -0.002 0.000 0.248 342 L C -1.710 174.981 176.870 -0.299 0.000 1.509 342 L CA -1.347 53.339 54.840 -0.256 0.000 0.842 342 L CB 1.138 43.003 42.059 -0.323 0.000 1.087 342 L HN 0.400 nan 8.230 nan 0.000 0.512 343 P HA -0.275 nan 4.420 nan 0.000 0.214 343 P C 1.473 178.751 177.300 -0.037 0.000 1.169 343 P CA 1.744 64.832 63.100 -0.020 0.000 0.908 343 P CB -0.157 31.598 31.700 0.091 0.000 0.791 344 Y N -1.631 118.694 120.300 0.042 0.000 2.651 344 Y HA 0.017 4.566 4.550 -0.002 0.000 0.293 344 Y C 1.771 177.701 175.900 0.049 0.000 1.151 344 Y CA 0.319 58.444 58.100 0.042 0.000 1.362 344 Y CB -1.312 37.172 38.460 0.040 0.000 0.973 344 Y HN -0.176 nan 8.280 nan 0.000 0.561 345 L N 0.235 121.311 121.223 -0.244 0.000 2.515 345 L HA 0.180 4.520 4.340 -0.002 0.000 0.223 345 L C 0.326 177.182 176.870 -0.023 0.000 1.079 345 L CA 0.456 55.231 54.840 -0.109 0.000 0.857 345 L CB -0.790 41.148 42.059 -0.201 0.000 1.050 345 L HN 0.342 nan 8.230 nan 0.000 0.476 349 K N 1.280 121.674 120.400 -0.011 0.000 2.326 349 K HA 0.522 4.842 4.320 -0.002 0.000 0.275 349 K C -0.367 176.235 176.600 0.003 0.000 1.018 349 K CA -0.235 56.052 56.287 0.000 0.000 0.962 349 K CB 1.657 34.155 32.500 -0.003 0.000 0.953 349 K HN 0.482 nan 8.250 nan 0.000 0.475 353 P HA -0.072 nan 4.420 nan 0.000 0.220 353 P C 1.377 178.806 177.300 0.215 0.000 1.148 353 P CA 0.600 63.783 63.100 0.139 0.000 0.803 353 P CB 0.166 31.935 31.700 0.114 0.000 0.782 354 F N 0.340 120.332 119.950 0.071 0.000 2.451 354 F HA 0.036 4.563 4.527 -0.002 0.000 0.299 354 F C 1.622 177.539 175.800 0.196 0.000 1.101 354 F CA 0.917 58.991 58.000 0.123 0.000 1.436 354 F CB -0.397 38.659 39.000 0.094 0.000 1.074 354 F HN -0.226 nan 8.300 nan 0.000 0.553 355 L N -1.034 120.281 121.223 0.153 0.000 2.965 355 L HA 0.357 4.697 4.340 -0.002 0.000 0.254 355 L C 1.121 177.986 176.870 -0.008 0.000 1.220 355 L CA -0.073 54.774 54.840 0.012 0.000 1.023 355 L CB -0.273 41.812 42.059 0.043 0.000 1.355 355 L HN 0.085 nan 8.230 nan 0.000 0.545 356 G N -1.406 107.411 108.800 0.028 0.000 3.175 356 G HA2 0.081 4.040 3.960 -0.002 0.000 0.153 356 G HA3 0.081 4.040 3.960 -0.002 0.000 0.153 356 G C -1.333 173.607 174.900 0.067 0.000 1.216 356 G CA -0.329 44.802 45.100 0.052 0.000 0.943 356 G HN -0.046 nan 8.290 nan 0.000 0.611 357 Y N 2.653 122.928 120.300 -0.041 0.000 2.636 357 Y HA 0.488 5.037 4.550 -0.001 0.000 0.341 357 Y C 0.788 176.653 175.900 -0.060 0.000 1.169 357 Y CA -0.747 57.318 58.100 -0.058 0.000 1.498 357 Y CB -0.751 37.679 38.460 -0.049 0.000 1.362 357 Y HN 0.447 nan 8.280 nan 0.000 0.494 358 R N 3.225 123.586 120.500 -0.231 0.000 2.764 358 R HA 0.849 5.188 4.340 -0.002 0.000 0.270 358 R C 0.077 176.222 176.300 -0.259 0.000 1.014 358 R CA -0.469 55.497 56.100 -0.224 0.000 0.904 358 R CB 0.743 30.995 30.300 -0.081 0.000 1.236 358 R HN 0.596 nan 8.270 nan 0.000 0.466 359 A N 1.050 123.726 122.820 -0.239 0.000 5.391 359 A HA -0.351 3.968 4.320 -0.002 0.000 0.315 359 A C 1.140 178.540 177.584 -0.306 0.000 1.874 359 A CA 1.252 53.156 52.037 -0.222 0.000 0.714 359 A CB -1.790 17.128 19.000 -0.137 0.000 1.335 359 A HN 0.958 nan 8.150 nan 0.000 0.382 360 I N 1.197 121.599 120.570 -0.280 0.000 2.423 360 I HA -0.185 3.984 4.170 -0.002 0.000 0.254 360 I C 2.487 178.365 176.117 -0.399 0.000 1.151 360 I CA 2.454 63.522 61.300 -0.387 0.000 1.421 360 I CB -0.393 37.421 38.000 -0.311 0.000 1.079 360 I HN 0.504 nan 8.210 nan 0.000 0.431 361 R N -0.774 119.531 120.500 -0.325 0.000 2.090 361 R HA -0.090 4.249 4.340 -0.002 0.000 0.228 361 R C 2.109 178.158 176.300 -0.419 0.000 1.110 361 R CA 1.254 57.180 56.100 -0.288 0.000 0.973 361 R CB -0.596 29.581 30.300 -0.204 0.000 0.869 361 R HN 0.301 nan 8.270 nan 0.000 0.440 362 L N 0.843 121.699 121.223 -0.612 0.000 2.005 362 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 362 L C 2.069 178.690 176.870 -0.415 0.000 1.072 362 L CA 1.641 56.015 54.840 -0.776 0.000 0.744 362 L CB -0.676 40.982 42.059 -0.668 0.000 0.895 362 L HN 0.154 nan 8.230 nan 0.000 0.433 363 C N -0.345 118.696 119.300 -0.431 0.000 2.401 363 C HA -0.199 4.260 4.460 -0.002 0.000 0.276 363 C C 2.793 177.564 174.990 -0.366 0.000 1.233 363 C CA 1.127 59.863 59.018 -0.471 0.000 1.753 363 C CB -1.234 25.904 27.740 -1.002 0.000 2.029 363 C HN 0.592 nan 8.230 nan 0.000 0.478 364 L N 0.334 121.339 121.223 -0.363 0.000 2.141 364 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 364 L C 2.100 178.929 176.870 -0.068 0.000 1.094 364 L CA 1.824 56.553 54.840 -0.186 0.000 0.763 364 L CB -0.616 41.332 42.059 -0.185 0.000 0.908 364 L HN 0.345 nan 8.230 nan 0.000 0.437 365 D N -0.191 120.178 120.400 -0.052 0.000 2.348 365 D HA -0.046 4.593 4.640 -0.002 0.000 0.211 365 D C 0.878 177.215 176.300 0.060 0.000 0.998 365 D CA 0.435 54.465 54.000 0.051 0.000 0.873 365 D CB 0.391 41.316 40.800 0.208 0.000 0.925 365 D HN 0.043 nan 8.370 nan 0.000 0.524 366 R N 0.141 120.652 120.500 0.019 0.000 2.835 366 R HA 0.204 4.543 4.340 -0.002 0.000 0.290 366 R C -2.012 174.333 176.300 0.074 0.000 1.410 366 R CA -1.125 55.005 56.100 0.051 0.000 1.590 366 R CB 1.277 31.608 30.300 0.052 0.000 1.288 366 R HN 0.127 nan 8.270 nan 0.000 0.637 367 P HA -0.183 nan 4.420 nan 0.000 0.225 367 P C 0.548 177.932 177.300 0.140 0.000 1.148 367 P CA 1.139 64.328 63.100 0.148 0.000 0.779 367 P CB 0.235 32.002 31.700 0.111 0.000 0.780 368 D N 0.447 120.909 120.400 0.103 0.000 2.117 368 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 368 D C 1.980 178.351 176.300 0.118 0.000 0.987 368 D CA 0.958 55.011 54.000 0.090 0.000 0.829 368 D CB -0.914 39.931 40.800 0.074 0.000 0.961 368 D HN 0.224 nan 8.370 nan 0.000 0.460 369 I N -0.422 120.237 120.570 0.147 0.000 2.286 369 I HA -0.193 3.977 4.170 -0.002 0.000 0.245 369 I C 2.435 178.708 176.117 0.260 0.000 1.104 369 I CA 0.621 62.037 61.300 0.194 0.000 1.397 369 I CB -0.310 37.794 38.000 0.174 0.000 1.072 369 I HN -0.134 nan 8.210 nan 0.000 0.417 370 F N 2.304 122.281 119.950 0.046 0.000 2.134 370 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 370 F C 2.389 178.217 175.800 0.048 0.000 1.097 370 F CA 1.572 59.593 58.000 0.034 0.000 1.264 370 F CB -0.449 38.545 39.000 -0.010 0.000 1.001 370 F HN -0.100 nan 8.300 nan 0.000 0.479 371 K N -0.778 119.657 120.400 0.058 0.000 2.057 371 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 371 K C 1.972 178.561 176.600 -0.019 0.000 1.049 371 K CA 1.921 58.172 56.287 -0.061 0.000 0.931 371 K CB -0.584 31.902 32.500 -0.024 0.000 0.714 371 K HN 0.200 nan 8.250 nan 0.000 0.440 372 T N 1.274 115.859 114.554 0.050 0.000 2.684 372 T HA -0.243 4.106 4.350 -0.002 0.000 0.267 372 T C 1.926 176.682 174.700 0.093 0.000 1.036 372 T CA 1.608 63.744 62.100 0.060 0.000 1.148 372 T CB -0.164 68.750 68.868 0.077 0.000 0.863 372 T HN 0.354 nan 8.240 nan 0.000 0.436 373 Q N 0.204 120.095 119.800 0.150 0.000 2.119 373 Q HA -0.004 4.335 4.340 -0.002 0.000 0.201 373 Q C 2.226 178.300 176.000 0.123 0.000 0.972 373 Q CA 1.087 57.022 55.803 0.220 0.000 0.847 373 Q CB -0.231 28.693 28.738 0.310 0.000 0.903 373 Q HN 0.489 nan 8.270 nan 0.000 0.433 374 L N -0.139 121.062 121.223 -0.038 0.000 2.156 374 L HA -0.091 4.249 4.340 -0.002 0.000 0.208 374 L C 2.573 179.404 176.870 -0.065 0.000 1.095 374 L CA 0.792 55.553 54.840 -0.132 0.000 0.770 374 L CB -0.250 41.599 42.059 -0.351 0.000 0.914 374 L HN 0.173 nan 8.230 nan 0.000 0.439 375 R N 0.004 120.483 120.500 -0.036 0.000 2.075 375 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 375 R C 2.473 178.819 176.300 0.075 0.000 1.126 375 R CA 1.275 57.364 56.100 -0.018 0.000 0.963 375 R CB -0.412 29.873 30.300 -0.026 0.000 0.858 375 R HN 0.324 nan 8.270 nan 0.000 0.435 376 A N 1.313 124.234 122.820 0.169 0.000 1.877 376 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 376 A C 2.146 180.017 177.584 0.480 0.000 1.186 376 A CA 1.225 53.477 52.037 0.359 0.000 0.620 376 A CB -0.481 18.762 19.000 0.405 0.000 0.822 376 A HN 0.168 nan 8.150 nan 0.000 0.443 377 I N -0.473 120.276 120.570 0.298 0.000 2.179 377 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 377 I C 2.423 178.635 176.117 0.158 0.000 1.088 377 I CA 1.145 62.515 61.300 0.117 0.000 1.357 377 I CB -0.398 37.532 38.000 -0.116 0.000 1.051 377 I HN 0.283 nan 8.210 nan 0.000 0.409 378 L N 0.253 121.535 121.223 0.098 0.000 2.046 378 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 378 L C 2.800 179.802 176.870 0.220 0.000 1.077 378 L CA 1.503 56.399 54.840 0.092 0.000 0.747 378 L CB -0.522 41.478 42.059 -0.099 0.000 0.896 378 L HN 0.163 nan 8.230 nan 0.000 0.432 379 R N -0.267 120.376 120.500 0.238 0.000 2.081 379 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 379 R C 2.372 179.026 176.300 0.590 0.000 1.131 379 R CA 1.266 57.549 56.100 0.305 0.000 0.960 379 R CB -0.506 29.833 30.300 0.064 0.000 0.856 379 R HN 0.344 nan 8.270 nan 0.000 0.436 380 A N 1.027 124.256 122.820 0.682 0.000 2.070 380 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 380 A C 2.093 179.958 177.584 0.469 0.000 1.159 380 A CA 1.683 54.097 52.037 0.629 0.000 0.656 380 A CB -0.471 18.782 19.000 0.421 0.000 0.800 380 A HN 0.435 nan 8.150 nan 0.000 0.453 381 S N -0.399 115.495 115.700 0.323 0.000 2.515 381 S HA 0.208 4.677 4.470 -0.002 0.000 0.231 381 S C 1.708 176.393 174.600 0.141 0.000 0.987 381 S CA 0.870 59.197 58.200 0.212 0.000 0.936 381 S CB -0.356 62.953 63.200 0.181 0.000 0.766 381 S HN 0.800 nan 8.310 nan 0.000 0.528 382 A N -0.005 122.867 122.820 0.087 0.000 2.206 382 A HA 0.270 4.589 4.320 -0.002 0.000 0.211 382 A C 1.190 178.621 177.584 -0.256 0.000 1.158 382 A CA 0.350 52.300 52.037 -0.145 0.000 0.761 382 A CB -0.605 18.217 19.000 -0.298 0.000 0.801 382 A HN 0.652 nan 8.150 nan 0.000 0.473 383 Y N -1.169 119.202 120.300 0.118 0.000 2.467 383 Y HA 0.442 4.992 4.550 -0.002 0.000 0.250 383 Y C 1.354 177.293 175.900 0.066 0.000 1.155 383 Y CA 0.154 58.309 58.100 0.091 0.000 1.249 383 Y CB 0.537 39.056 38.460 0.098 0.000 1.146 383 Y HN 0.379 nan 8.280 nan 0.000 0.524 384 G N -0.176 108.725 108.800 0.168 0.000 2.392 384 G HA2 0.020 3.979 3.960 -0.002 0.000 0.260 384 G HA3 0.020 3.979 3.960 -0.002 0.000 0.260 384 G C -1.809 173.144 174.900 0.088 0.000 1.226 384 G CA -1.005 44.165 45.100 0.116 0.000 0.913 384 G HN -0.083 nan 8.290 nan 0.000 0.483 385 N N 0.338 119.080 118.700 0.071 0.000 2.609 385 N HA 0.556 5.295 4.740 -0.002 0.000 0.234 385 N C -0.827 174.719 175.510 0.059 0.000 1.001 385 N CA -0.164 52.916 53.050 0.050 0.000 0.926 385 N CB 1.171 39.671 38.487 0.022 0.000 1.130 385 N HN 0.422 nan 8.380 nan 0.000 0.510 386 V N 2.952 122.911 119.914 0.074 0.000 2.628 386 V HA 0.502 4.622 4.120 -0.002 0.000 0.306 386 V C -0.157 175.980 176.094 0.070 0.000 1.045 386 V CA -0.734 61.614 62.300 0.079 0.000 0.905 386 V CB 1.919 33.802 31.823 0.099 0.000 0.997 386 V HN 0.523 nan 8.190 nan 0.000 0.436 387 Q N 2.799 122.640 119.800 0.068 0.000 2.413 387 Q HA 0.707 5.046 4.340 -0.002 0.000 0.276 387 Q C -1.118 174.946 176.000 0.106 0.000 1.099 387 Q CA -0.676 55.194 55.803 0.112 0.000 0.814 387 Q CB 3.147 31.924 28.738 0.066 0.000 1.379 387 Q HN 0.594 nan 8.270 nan 0.000 0.436 394 S N 2.803 118.445 115.700 -0.096 0.000 2.505 394 S HA 0.314 4.783 4.470 -0.002 0.000 0.216 394 S C 0.409 174.967 174.600 -0.070 0.000 1.018 394 S CA 0.577 58.716 58.200 -0.102 0.000 0.911 394 S CB 0.460 63.582 63.200 -0.131 0.000 0.818 394 S HN 0.872 nan 8.310 nan 0.000 0.497 395 S N -0.675 114.991 115.700 -0.057 0.000 2.550 395 S HA 0.541 5.010 4.470 -0.002 0.000 0.270 395 S C 0.320 174.902 174.600 -0.030 0.000 1.145 395 S CA -0.128 58.047 58.200 -0.041 0.000 0.852 395 S CB 1.155 64.325 63.200 -0.049 0.000 1.119 395 S HN 0.281 nan 8.310 nan 0.000 0.465 396 V N 1.476 121.380 119.914 -0.017 0.000 2.469 396 V HA -0.148 3.971 4.120 -0.002 0.000 0.251 396 V C 2.088 178.166 176.094 -0.027 0.000 1.064 396 V CA 2.673 64.965 62.300 -0.013 0.000 1.066 396 V CB -1.065 30.755 31.823 -0.005 0.000 0.667 396 V HN 0.954 nan 8.190 nan 0.000 0.461 397 E N 0.069 120.249 120.200 -0.034 0.000 2.153 397 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 397 E C 2.125 178.691 176.600 -0.056 0.000 0.988 397 E CA 1.671 58.047 56.400 -0.040 0.000 0.811 397 E CB -0.188 29.489 29.700 -0.038 0.000 0.746 397 E HN 0.734 nan 8.360 nan 0.000 0.466 398 E N -0.022 120.135 120.200 -0.071 0.000 2.072 398 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 398 E C 2.061 178.584 176.600 -0.129 0.000 0.982 398 E CA 0.985 57.321 56.400 -0.106 0.000 0.803 398 E CB 0.057 29.688 29.700 -0.115 0.000 0.755 398 E HN 0.068 nan 8.360 nan 0.000 0.453 399 V N 1.388 121.252 119.914 -0.083 0.000 2.332 399 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 399 V C 2.211 178.273 176.094 -0.052 0.000 1.055 399 V CA 1.889 64.156 62.300 -0.056 0.000 1.038 399 V CB -0.493 31.335 31.823 0.009 0.000 0.651 399 V HN 0.196 nan 8.190 nan 0.000 0.450 400 R N -0.161 120.314 120.500 -0.041 0.000 2.081 400 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 400 R C 2.444 178.720 176.300 -0.040 0.000 1.131 400 R CA 1.182 57.265 56.100 -0.029 0.000 0.960 400 R CB -0.367 29.919 30.300 -0.024 0.000 0.856 400 R HN 0.313 nan 8.270 nan 0.000 0.436 401 K N 0.805 121.168 120.400 -0.061 0.000 2.032 401 K HA -0.096 4.223 4.320 -0.002 0.000 0.209 401 K C 2.010 178.574 176.600 -0.060 0.000 1.048 401 K CA 1.811 58.062 56.287 -0.059 0.000 0.927 401 K CB -0.778 31.676 32.500 -0.076 0.000 0.712 401 K HN 0.203 nan 8.250 nan 0.000 0.441 402 A N 1.681 124.415 122.820 -0.144 0.000 1.877 402 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 402 A C 1.941 179.497 177.584 -0.046 0.000 1.186 402 A CA 1.874 53.808 52.037 -0.171 0.000 0.620 402 A CB -0.607 17.877 19.000 -0.860 0.000 0.822 402 A HN 0.302 nan 8.150 nan 0.000 0.443 403 N N 0.021 118.716 118.700 -0.008 0.000 2.205 403 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 403 N C 1.954 177.473 175.510 0.015 0.000 1.015 403 N CA 1.428 54.516 53.050 0.064 0.000 0.862 403 N CB -0.474 38.056 38.487 0.073 0.000 0.986 403 N HN 0.500 nan 8.380 nan 0.000 0.429 404 S N 0.465 116.165 115.700 -0.002 0.000 2.382 404 S HA 0.036 4.505 4.470 -0.002 0.000 0.228 404 S C 1.915 176.505 174.600 -0.016 0.000 1.027 404 S CA 0.573 58.769 58.200 -0.007 0.000 0.991 404 S CB -0.111 63.085 63.200 -0.008 0.000 0.823 404 S HN 0.237 nan 8.310 nan 0.000 0.469 405 I N 0.921 121.484 120.570 -0.012 0.000 2.353 405 I HA -0.102 4.067 4.170 -0.002 0.000 0.248 405 I C 2.333 178.382 176.117 -0.112 0.000 1.119 405 I CA 0.662 61.937 61.300 -0.041 0.000 1.417 405 I CB -0.385 37.623 38.000 0.014 0.000 1.078 405 I HN 0.323 nan 8.210 nan 0.000 0.421 406 L N 1.054 122.211 121.223 -0.110 0.000 2.012 406 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 406 L C 2.498 179.297 176.870 -0.118 0.000 1.073 406 L CA 1.991 56.753 54.840 -0.130 0.000 0.748 406 L CB -0.678 41.365 42.059 -0.027 0.000 0.891 406 L HN 0.145 nan 8.230 nan 0.000 0.431 407 E N 0.063 120.223 120.200 -0.068 0.000 2.110 407 E HA -0.265 4.085 4.350 -0.002 0.000 0.193 407 E C 2.024 178.585 176.600 -0.064 0.000 0.988 407 E CA 1.460 57.826 56.400 -0.056 0.000 0.804 407 E CB -0.252 29.435 29.700 -0.021 0.000 0.745 407 E HN 0.842 nan 8.360 nan 0.000 0.458 408 E N 0.690 120.854 120.200 -0.060 0.000 2.208 408 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 408 E C 2.002 178.557 176.600 -0.076 0.000 0.988 408 E CA 0.996 57.365 56.400 -0.053 0.000 0.828 408 E CB -0.097 29.581 29.700 -0.036 0.000 0.763 408 E HN 0.004 nan 8.360 nan 0.000 0.478 409 V N 1.555 121.399 119.914 -0.115 0.000 2.379 409 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 409 V C 2.324 178.304 176.094 -0.191 0.000 1.044 409 V CA 1.957 64.172 62.300 -0.141 0.000 1.036 409 V CB -0.504 31.214 31.823 -0.174 0.000 0.664 409 V HN 0.216 nan 8.190 nan 0.000 0.453 410 K N 0.628 120.869 120.400 -0.265 0.000 2.074 410 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 410 K C 2.260 178.787 176.600 -0.122 0.000 1.048 410 K CA 1.757 57.801 56.287 -0.406 0.000 0.926 410 K CB -0.456 31.841 32.500 -0.338 0.000 0.713 410 K HN 0.490 nan 8.250 nan 0.000 0.444 411 A N 1.416 124.204 122.820 -0.055 0.000 1.969 411 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 411 A C 1.862 179.448 177.584 0.004 0.000 1.169 411 A CA 1.337 53.376 52.037 0.004 0.000 0.635 411 A CB -0.289 18.710 19.000 -0.001 0.000 0.810 411 A HN 0.310 nan 8.150 nan 0.000 0.445 412 E N 0.001 120.186 120.200 -0.025 0.000 2.077 412 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 412 E C 1.905 178.505 176.600 0.000 0.000 0.989 412 E CA 1.167 57.557 56.400 -0.017 0.000 0.800 412 E CB -0.302 29.378 29.700 -0.034 0.000 0.746 412 E HN 0.619 nan 8.360 nan 0.000 0.452 413 L N 1.204 122.426 121.223 -0.002 0.000 2.046 413 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 413 L C 1.999 178.940 176.870 0.118 0.000 1.077 413 L CA 0.905 55.779 54.840 0.057 0.000 0.747 413 L CB -0.420 41.681 42.059 0.071 0.000 0.896 413 L HN 0.086 nan 8.230 nan 0.000 0.432 414 D N 0.209 120.699 120.400 0.151 0.000 2.092 414 D HA -0.172 4.467 4.640 -0.002 0.000 0.193 414 D C 2.311 178.644 176.300 0.056 0.000 0.994 414 D CA 1.204 55.275 54.000 0.119 0.000 0.828 414 D CB -0.203 40.669 40.800 0.119 0.000 0.963 414 D HN 0.197 nan 8.370 nan 0.000 0.450 415 R N 0.442 120.965 120.500 0.039 0.000 2.127 415 R HA -0.106 4.233 4.340 -0.002 0.000 0.238 415 R C 1.724 178.034 176.300 0.016 0.000 1.134 415 R CA 0.957 57.069 56.100 0.021 0.000 0.975 415 R CB -0.116 30.191 30.300 0.012 0.000 0.865 415 R HN 0.385 nan 8.270 nan 0.000 0.447 416 E N -0.951 119.261 120.200 0.020 0.000 2.479 416 E HA 0.077 4.427 4.350 -0.002 0.000 0.193 416 E C 0.760 177.366 176.600 0.011 0.000 1.049 416 E CA 0.300 56.706 56.400 0.011 0.000 0.870 416 E CB 0.698 30.401 29.700 0.005 0.000 0.944 416 E HN 0.483 nan 8.360 nan 0.000 0.492 417 G N 1.359 110.170 108.800 0.019 0.000 2.143 417 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 417 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 417 G C 0.281 175.186 174.900 0.009 0.000 0.991 417 G CA 0.260 45.366 45.100 0.010 0.000 0.689 417 G HN 0.162 nan 8.290 nan 0.000 0.522 418 V N 1.435 121.368 119.914 0.032 0.000 2.461 418 V HA 0.457 4.576 4.120 -0.002 0.000 0.275 418 V C 0.566 176.703 176.094 0.072 0.000 1.047 418 V CA -0.996 61.327 62.300 0.038 0.000 0.955 418 V CB 1.527 33.372 31.823 0.037 0.000 0.988 418 V HN 0.212 nan 8.190 nan 0.000 0.471 419 K N 4.471 124.874 120.400 0.006 0.000 2.202 419 K HA 0.526 4.845 4.320 -0.002 0.000 0.264 419 K C -0.619 176.008 176.600 0.045 0.000 1.010 419 K CA -0.128 56.117 56.287 -0.069 0.000 0.940 419 K CB 1.016 33.437 32.500 -0.131 0.000 0.983 419 K HN 0.798 nan 8.250 nan 0.000 0.475 420 Y N -2.802 117.480 120.300 -0.030 0.000 2.641 420 Y HA 0.239 4.788 4.550 -0.002 0.000 0.333 420 Y C -0.898 174.998 175.900 -0.007 0.000 1.174 420 Y CA -1.643 56.454 58.100 -0.005 0.000 1.057 420 Y CB 0.721 39.187 38.460 0.011 0.000 1.322 420 Y HN 0.434 nan 8.280 nan 0.000 0.457 421 D N 2.169 122.655 120.400 0.144 0.000 2.363 421 D HA 0.113 4.752 4.640 -0.002 0.000 0.263 421 D C 0.344 176.720 176.300 0.127 0.000 1.258 421 D CA 0.244 54.280 54.000 0.060 0.000 0.907 421 D CB 1.059 41.915 40.800 0.094 0.000 1.107 421 D HN 0.702 nan 8.370 nan 0.000 0.495 422 K N 2.412 122.787 120.400 -0.042 0.000 2.439 422 K HA -0.041 4.279 4.320 -0.002 0.000 0.197 422 K C 0.564 177.221 176.600 0.095 0.000 1.041 422 K CA 0.603 56.923 56.287 0.054 0.000 0.970 422 K CB 0.500 32.956 32.500 -0.073 0.000 0.773 422 K HN 0.429 nan 8.250 nan 0.000 0.479 423 E N 0.811 121.052 120.200 0.067 0.000 2.499 423 E HA 0.092 4.441 4.350 -0.002 0.000 0.199 423 E C 0.203 176.851 176.600 0.081 0.000 1.016 423 E CA -0.253 56.186 56.400 0.064 0.000 0.933 423 E CB 0.125 29.849 29.700 0.041 0.000 1.050 423 E HN 0.302 nan 8.360 nan 0.000 0.462 424 I N 2.481 123.114 120.570 0.105 0.000 2.906 424 I HA -0.145 4.024 4.170 -0.002 0.000 0.302 424 I C 0.158 176.332 176.117 0.094 0.000 1.220 424 I CA 0.477 61.838 61.300 0.101 0.000 1.441 424 I CB 0.391 38.459 38.000 0.113 0.000 1.336 424 I HN -0.287 nan 8.210 nan 0.000 0.565 425 K N 6.980 127.452 120.400 0.120 0.000 2.249 425 K HA 0.406 4.725 4.320 -0.002 0.000 0.280 425 K C -0.951 175.764 176.600 0.192 0.000 1.033 425 K CA -0.473 55.917 56.287 0.172 0.000 0.946 425 K CB 1.720 34.375 32.500 0.258 0.000 1.005 425 K HN 0.399 nan 8.250 nan 0.000 0.469 426 V N 1.669 121.621 119.914 0.062 0.000 2.525 426 V HA 0.557 4.676 4.120 -0.002 0.000 0.299 426 V C 0.418 176.222 176.094 -0.482 0.000 1.034 426 V CA -0.739 61.460 62.300 -0.169 0.000 0.863 426 V CB 1.734 33.445 31.823 -0.187 0.000 0.999 426 V HN 0.983 nan 8.190 nan 0.000 0.423 427 G N 3.807 112.019 108.800 -0.980 0.000 3.176 427 G HA2 0.915 4.874 3.960 -0.002 0.000 0.272 427 G HA3 0.915 4.874 3.960 -0.002 0.000 0.272 427 G C -0.989 173.385 174.900 -0.876 0.000 1.349 427 G CA -0.510 43.692 45.100 -1.496 0.000 0.953 427 G HN 0.891 nan 8.290 nan 0.000 0.559 431 E N 3.983 124.216 120.200 0.055 0.000 2.661 431 E HA 0.383 4.732 4.350 -0.002 0.000 0.202 431 E C 0.313 177.011 176.600 0.163 0.000 0.911 431 E CA -0.413 56.059 56.400 0.121 0.000 1.581 431 E CB 0.843 30.638 29.700 0.158 0.000 1.667 431 E HN 0.544 nan 8.360 nan 0.000 0.911 432 I N 3.506 124.082 120.570 0.011 0.000 2.441 432 I HA 0.119 4.288 4.170 -0.002 0.000 0.287 432 I C -1.738 174.335 176.117 -0.073 0.000 1.049 432 I CA -2.168 59.048 61.300 -0.139 0.000 1.381 432 I CB 1.123 38.972 38.000 -0.253 0.000 1.409 432 I HN -0.082 nan 8.210 nan 0.000 0.523 433 P HA -0.203 nan 4.420 nan 0.000 0.216 433 P C 1.560 178.821 177.300 -0.065 0.000 1.150 433 P CA 1.288 64.362 63.100 -0.043 0.000 0.843 433 P CB 0.110 31.793 31.700 -0.028 0.000 0.787 434 S N -0.699 114.953 115.700 -0.079 0.000 2.419 434 S HA -0.113 4.356 4.470 -0.002 0.000 0.233 434 S C 2.048 176.609 174.600 -0.065 0.000 1.016 434 S CA 1.097 59.254 58.200 -0.071 0.000 0.974 434 S CB -1.322 61.831 63.200 -0.078 0.000 0.786 434 S HN 0.131 nan 8.310 nan 0.000 0.492 435 A N 1.775 124.555 122.820 -0.066 0.000 1.930 435 A HA 0.399 4.719 4.320 -0.002 0.000 0.217 435 A C 2.489 180.012 177.584 -0.102 0.000 1.175 435 A CA 1.463 53.469 52.037 -0.053 0.000 0.627 435 A CB -1.285 17.699 19.000 -0.026 0.000 0.815 435 A HN 0.822 nan 8.150 nan 0.000 0.443 436 A N -0.546 122.203 122.820 -0.120 0.000 1.872 436 A HA 0.064 4.383 4.320 -0.002 0.000 0.214 436 A C 2.150 179.652 177.584 -0.137 0.000 1.187 436 A CA 1.548 53.483 52.037 -0.169 0.000 0.614 436 A CB -0.864 18.055 19.000 -0.134 0.000 0.826 436 A HN 0.368 nan 8.150 nan 0.000 0.442 437 V N 0.732 120.591 119.914 -0.092 0.000 2.490 437 V HA -0.165 3.954 4.120 -0.002 0.000 0.250 437 V C 2.278 178.335 176.094 -0.061 0.000 1.061 437 V CA 2.137 64.396 62.300 -0.069 0.000 1.064 437 V CB -1.087 30.704 31.823 -0.053 0.000 0.670 437 V HN 0.808 nan 8.190 nan 0.000 0.461 438 T N -2.786 111.732 114.554 -0.059 0.000 3.243 438 T HA 0.482 4.831 4.350 -0.002 0.000 0.264 438 T C 1.426 176.110 174.700 -0.026 0.000 1.000 438 T CA 0.459 62.538 62.100 -0.035 0.000 0.901 438 T CB 0.649 69.504 68.868 -0.021 0.000 1.083 438 T HN 0.311 nan 8.240 nan 0.000 0.559 439 A N 3.000 125.768 122.820 -0.087 0.000 1.978 439 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 439 A C 2.268 179.879 177.584 0.045 0.000 1.170 439 A CA 1.766 53.727 52.037 -0.127 0.000 0.636 439 A CB -0.636 18.116 19.000 -0.413 0.000 0.810 439 A HN 0.767 nan 8.150 nan 0.000 0.448 440 D N 0.710 121.117 120.400 0.012 0.000 2.104 440 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 440 D C 1.832 178.170 176.300 0.064 0.000 0.994 440 D CA 1.678 55.705 54.000 0.046 0.000 0.830 440 D CB -0.787 40.023 40.800 0.017 0.000 0.959 440 D HN 0.537 nan 8.370 nan 0.000 0.452 441 I N 0.308 120.905 120.570 0.044 0.000 2.179 441 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 441 I C 2.750 178.902 176.117 0.058 0.000 1.088 441 I CA 0.792 62.115 61.300 0.039 0.000 1.357 441 I CB -0.274 37.737 38.000 0.019 0.000 1.051 441 I HN -0.041 nan 8.210 nan 0.000 0.409 442 L N 0.603 121.889 121.223 0.106 0.000 2.141 442 L HA -0.147 4.193 4.340 -0.002 0.000 0.209 442 L C 2.823 179.743 176.870 0.083 0.000 1.094 442 L CA 1.095 56.011 54.840 0.126 0.000 0.763 442 L CB -0.634 41.578 42.059 0.256 0.000 0.908 442 L HN 0.222 nan 8.230 nan 0.000 0.437 443 A N 0.164 123.113 122.820 0.215 0.000 2.024 443 A HA -0.224 4.096 4.320 -0.002 0.000 0.220 443 A C 2.232 179.803 177.584 -0.021 0.000 1.164 443 A CA 1.598 53.691 52.037 0.094 0.000 0.643 443 A CB -0.350 18.791 19.000 0.236 0.000 0.806 443 A HN 0.389 nan 8.150 nan 0.000 0.451 444 K N -0.760 119.644 120.400 0.006 0.000 2.366 444 K HA -0.024 4.295 4.320 -0.002 0.000 0.198 444 K C 0.879 177.458 176.600 -0.035 0.000 1.044 444 K CA 1.203 57.486 56.287 -0.008 0.000 0.973 444 K CB 0.067 32.572 32.500 0.007 0.000 0.767 444 K HN 0.578 nan 8.250 nan 0.000 0.475 445 E N 0.594 120.759 120.200 -0.059 0.000 2.630 445 E HA 0.027 4.377 4.350 -0.002 0.000 0.218 445 E C -0.502 176.022 176.600 -0.125 0.000 0.977 445 E CA -0.207 56.152 56.400 -0.068 0.000 1.038 445 E CB 1.300 30.978 29.700 -0.037 0.000 1.051 445 E HN 0.045 nan 8.360 nan 0.000 0.487 446 V N -2.235 117.540 119.914 -0.232 0.000 2.960 446 V HA 0.372 4.492 4.120 -0.002 0.000 0.315 446 V C 0.314 176.187 176.094 -0.368 0.000 1.087 446 V CA -0.780 61.299 62.300 -0.369 0.000 0.982 446 V CB 2.078 33.537 31.823 -0.607 0.000 1.039 446 V HN -0.160 nan 8.190 nan 0.000 0.437 447 D N 1.469 121.659 120.400 -0.349 0.000 2.289 447 D HA 0.199 4.838 4.640 -0.002 0.000 0.207 447 D C 0.099 176.269 176.300 -0.216 0.000 0.966 447 D CA 1.810 55.713 54.000 -0.162 0.000 0.868 447 D CB 0.250 41.079 40.800 0.047 0.000 0.943 447 D HN 0.713 nan 8.370 nan 0.000 0.514 448 F N -1.975 117.607 119.950 -0.614 0.000 2.799 448 F HA 0.518 5.044 4.527 -0.001 0.000 0.316 448 F C -1.990 173.353 175.800 -0.763 0.000 1.155 448 F CA -1.642 55.828 58.000 -0.883 0.000 0.916 448 F CB 0.543 38.617 39.000 -1.543 0.000 1.294 448 F HN -0.393 nan 8.300 nan 0.000 0.447 449 F N 1.146 120.975 119.950 -0.201 0.000 2.520 449 F HA 0.682 5.208 4.527 -0.002 0.000 0.322 449 F C 0.048 175.911 175.800 0.104 0.000 1.103 449 F CA -0.970 56.958 58.000 -0.119 0.000 0.926 449 F CB 2.206 41.148 39.000 -0.096 0.000 1.154 449 F HN 0.648 nan 8.300 nan 0.000 0.453 450 S N 3.979 119.871 115.700 0.321 0.000 2.596 450 S HA 0.622 5.091 4.470 -0.002 0.000 0.318 450 S C -0.667 174.034 174.600 0.168 0.000 1.097 450 S CA -0.555 57.813 58.200 0.280 0.000 1.080 450 S CB 0.177 63.575 63.200 0.331 0.000 0.991 450 S HN 0.480 nan 8.310 nan 0.000 0.471 451 I N 4.412 125.046 120.570 0.106 0.000 2.379 451 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 451 I C 1.247 177.394 176.117 0.049 0.000 1.063 451 I CA -0.332 60.994 61.300 0.043 0.000 1.351 451 I CB 0.813 38.804 38.000 -0.016 0.000 1.410 451 I HN 0.757 nan 8.210 nan 0.000 0.505 452 G N 3.982 112.818 108.800 0.060 0.000 3.343 452 G HA2 0.146 4.105 3.960 -0.002 0.000 0.279 452 G HA3 0.146 4.105 3.960 -0.002 0.000 0.279 452 G C 1.204 176.140 174.900 0.060 0.000 0.919 452 G CA -0.253 44.891 45.100 0.073 0.000 1.812 452 G HN 0.787 nan 8.290 nan 0.000 0.584 453 T N -0.393 114.181 114.554 0.033 0.000 2.849 453 T HA -0.216 4.133 4.350 -0.002 0.000 0.270 453 T C 2.081 176.815 174.700 0.057 0.000 1.066 453 T CA 1.274 63.380 62.100 0.009 0.000 1.130 453 T CB -0.092 68.747 68.868 -0.047 0.000 0.864 453 T HN 0.287 nan 8.240 nan 0.000 0.481 454 N N 2.203 120.968 118.700 0.109 0.000 2.058 454 N HA -0.072 4.668 4.740 -0.002 0.000 0.191 454 N C 1.520 177.144 175.510 0.191 0.000 1.037 454 N CA 1.670 54.838 53.050 0.198 0.000 0.848 454 N CB -0.623 37.943 38.487 0.131 0.000 1.021 454 N HN 0.452 nan 8.380 nan 0.000 0.422 455 D N 0.335 120.807 120.400 0.120 0.000 2.162 455 D HA -0.034 4.605 4.640 -0.002 0.000 0.203 455 D C 2.015 178.319 176.300 0.007 0.000 0.967 455 D CA 0.096 54.117 54.000 0.036 0.000 0.840 455 D CB -0.348 40.483 40.800 0.052 0.000 0.972 455 D HN 0.062 nan 8.370 nan 0.000 0.482 456 L N 0.783 122.058 121.223 0.087 0.000 2.012 456 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 456 L C 2.036 178.936 176.870 0.050 0.000 1.073 456 L CA 1.776 56.671 54.840 0.091 0.000 0.748 456 L CB -0.970 41.109 42.059 0.034 0.000 0.891 456 L HN -0.033 nan 8.230 nan 0.000 0.431 457 T N -0.718 113.847 114.554 0.018 0.000 2.708 457 T HA -0.224 4.125 4.350 -0.002 0.000 0.266 457 T C 1.807 176.534 174.700 0.045 0.000 1.037 457 T CA 1.807 63.877 62.100 -0.051 0.000 1.146 457 T CB -0.228 68.490 68.868 -0.250 0.000 0.865 457 T HN 0.490 nan 8.240 nan 0.000 0.435 458 Q N -0.272 119.621 119.800 0.156 0.000 2.061 458 Q HA -0.140 4.199 4.340 -0.002 0.000 0.204 458 Q C 2.169 178.220 176.000 0.085 0.000 0.984 458 Q CA 1.645 57.533 55.803 0.142 0.000 0.846 458 Q CB -0.338 28.466 28.738 0.110 0.000 0.902 458 Q HN 0.580 nan 8.270 nan 0.000 0.421 459 Y N 0.300 120.685 120.300 0.143 0.000 2.263 459 Y HA -0.124 4.426 4.550 -0.001 0.000 0.292 459 Y C 2.619 178.523 175.900 0.007 0.000 1.130 459 Y CA 1.178 59.308 58.100 0.050 0.000 1.179 459 Y CB -0.739 37.704 38.460 -0.028 0.000 0.998 459 Y HN 0.055 nan 8.280 nan 0.000 0.532 460 T N 0.261 114.893 114.554 0.130 0.000 2.788 460 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 460 T C 1.732 176.415 174.700 -0.028 0.000 1.044 460 T CA 1.206 63.317 62.100 0.019 0.000 1.139 460 T CB -0.406 68.439 68.868 -0.039 0.000 0.867 460 T HN 0.220 nan 8.240 nan 0.000 0.454 461 L N 0.419 121.633 121.223 -0.016 0.000 2.607 461 L HA 0.416 4.755 4.340 -0.002 0.000 0.228 461 L C 1.200 178.100 176.870 0.049 0.000 1.123 461 L CA -0.131 54.700 54.840 -0.016 0.000 0.890 461 L CB -0.414 41.641 42.059 -0.006 0.000 1.103 461 L HN 0.227 nan 8.230 nan 0.000 0.468 462 A N 0.646 123.515 122.820 0.081 0.000 2.610 462 A HA -0.160 4.159 4.320 -0.002 0.000 0.299 462 A C -0.155 177.479 177.584 0.082 0.000 1.487 462 A CA 0.816 52.909 52.037 0.094 0.000 0.743 462 A CB -1.763 17.267 19.000 0.051 0.000 1.070 462 A HN 0.226 nan 8.150 nan 0.000 0.439 463 V N 0.597 120.580 119.914 0.116 0.000 2.686 463 V HA 0.622 4.741 4.120 -0.002 0.000 0.306 463 V C -0.880 175.267 176.094 0.089 0.000 1.065 463 V CA -0.284 62.082 62.300 0.111 0.000 0.894 463 V CB 1.922 33.855 31.823 0.183 0.000 1.004 463 V HN 0.638 nan 8.190 nan 0.000 0.424 464 D N 6.503 126.915 120.400 0.019 0.000 2.339 464 D HA 0.284 4.923 4.640 -0.002 0.000 0.241 464 D C 0.521 176.744 176.300 -0.128 0.000 1.183 464 D CA -0.258 53.673 54.000 -0.115 0.000 0.859 464 D CB 0.914 41.643 40.800 -0.119 0.000 1.067 464 D HN 0.769 nan 8.370 nan 0.000 0.484 468 E N 1.191 121.273 120.200 -0.196 0.000 2.118 468 E HA -0.164 4.186 4.350 -0.002 0.000 0.195 468 E C 0.787 177.253 176.600 -0.223 0.000 0.992 468 E CA 1.334 57.574 56.400 -0.266 0.000 0.804 468 E CB -0.083 29.371 29.700 -0.409 0.000 0.741 468 E HN 0.630 nan 8.360 nan 0.000 0.458 469 H N -0.429 118.658 119.070 0.029 0.000 2.521 469 H HA -0.034 4.521 4.556 -0.001 0.000 0.286 469 H C 1.812 177.198 175.328 0.098 0.000 1.034 469 H CA 1.453 57.530 56.048 0.048 0.000 1.278 469 H CB 0.273 30.052 29.762 0.028 0.000 1.386 469 H HN 0.118 nan 8.280 nan 0.000 0.567 470 V N -1.345 118.685 119.914 0.195 0.000 3.329 470 V HA 0.091 4.210 4.120 -0.002 0.000 0.317 470 V C 1.731 177.999 176.094 0.289 0.000 1.495 470 V CA -0.222 62.252 62.300 0.291 0.000 1.105 470 V CB 0.489 32.402 31.823 0.151 0.000 0.985 470 V HN 0.169 nan 8.190 nan 0.000 0.475 471 K N 2.269 122.756 120.400 0.145 0.000 2.218 471 K HA -0.204 4.115 4.320 -0.002 0.000 0.205 471 K C 1.668 178.363 176.600 0.157 0.000 1.046 471 K CA 2.022 58.376 56.287 0.111 0.000 0.933 471 K CB -0.328 32.183 32.500 0.019 0.000 0.728 471 K HN 0.698 nan 8.250 nan 0.000 0.454 472 E N 0.888 121.161 120.200 0.122 0.000 2.418 472 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 472 E C 1.001 177.563 176.600 -0.065 0.000 1.026 472 E CA 0.849 57.254 56.400 0.009 0.000 0.862 472 E CB -0.401 29.246 29.700 -0.089 0.000 0.799 472 E HN 0.585 nan 8.360 nan 0.000 0.518 473 Y N 0.040 120.404 120.300 0.107 0.000 2.516 473 Y HA -0.016 4.533 4.550 -0.002 0.000 0.291 473 Y C 0.765 176.742 175.900 0.129 0.000 1.131 473 Y CA 0.230 58.393 58.100 0.106 0.000 1.281 473 Y CB -0.217 38.297 38.460 0.090 0.000 1.013 473 Y HN 0.044 nan 8.280 nan 0.000 0.554 474 Y N 2.674 123.058 120.300 0.140 0.000 2.584 474 Y HA 0.210 4.759 4.550 -0.002 0.000 0.351 474 Y C -0.439 175.507 175.900 0.076 0.000 1.030 474 Y CA -0.531 57.620 58.100 0.085 0.000 1.332 474 Y CB 0.007 38.496 38.460 0.047 0.000 1.148 474 Y HN 0.013 nan 8.280 nan 0.000 0.528 475 Q N 8.397 128.034 119.800 -0.271 0.000 2.616 475 Q HA 0.218 4.557 4.340 -0.002 0.000 0.250 475 Q C -2.264 173.593 176.000 -0.238 0.000 0.991 475 Q CA -1.793 53.920 55.803 -0.149 0.000 0.707 475 Q CB 1.706 30.468 28.738 0.041 0.000 1.247 475 Q HN 0.574 nan 8.270 nan 0.000 0.491 476 P HA -0.072 nan 4.420 nan 0.000 0.222 476 P C 0.450 177.500 177.300 -0.416 0.000 1.147 476 P CA 1.073 63.907 63.100 -0.443 0.000 0.790 476 P CB 0.133 31.555 31.700 -0.464 0.000 0.780 477 F N -3.092 116.827 119.950 -0.052 0.000 2.732 477 F HA 0.080 4.606 4.527 -0.002 0.000 0.303 477 F C 1.416 177.226 175.800 0.016 0.000 1.110 477 F CA -0.280 57.713 58.000 -0.013 0.000 1.355 477 F CB -0.873 38.117 39.000 -0.016 0.000 1.081 477 F HN -0.001 nan 8.300 nan 0.000 0.565 478 H N 2.882 121.974 119.070 0.036 0.000 3.064 478 H HA -0.016 4.539 4.556 -0.002 0.000 0.329 478 H C -1.690 173.648 175.328 0.017 0.000 1.020 478 H CA -1.195 54.865 56.048 0.020 0.000 1.402 478 H CB 1.237 30.989 29.762 -0.017 0.000 1.379 478 H HN -0.010 nan 8.280 nan 0.000 0.594 479 P HA -0.149 nan 4.420 nan 0.000 0.218 479 P C 1.087 178.500 177.300 0.190 0.000 1.146 479 P CA 1.992 65.161 63.100 0.116 0.000 0.813 479 P CB 0.036 31.750 31.700 0.022 0.000 0.778 480 A N -0.409 122.648 122.820 0.395 0.000 1.933 480 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 480 A C 2.069 179.667 177.584 0.023 0.000 1.175 480 A CA 1.423 53.537 52.037 0.128 0.000 0.628 480 A CB -1.374 17.596 19.000 -0.050 0.000 0.814 480 A HN 0.044 nan 8.150 nan 0.000 0.444 481 I N 0.126 120.704 120.570 0.013 0.000 2.179 481 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 481 I C 2.489 178.578 176.117 -0.047 0.000 1.088 481 I CA 1.172 62.440 61.300 -0.053 0.000 1.357 481 I CB -1.503 36.435 38.000 -0.103 0.000 1.051 481 I HN 0.300 nan 8.210 nan 0.000 0.409 482 L N 0.168 121.383 121.223 -0.014 0.000 2.046 482 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 482 L C 2.803 179.665 176.870 -0.014 0.000 1.077 482 L CA 1.345 56.178 54.840 -0.012 0.000 0.747 482 L CB -0.685 41.392 42.059 0.031 0.000 0.896 482 L HN 0.227 nan 8.230 nan 0.000 0.432 483 R N 0.117 120.617 120.500 -0.000 0.000 2.096 483 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 483 R C 2.296 178.574 176.300 -0.037 0.000 1.127 483 R CA 1.071 57.165 56.100 -0.010 0.000 0.968 483 R CB -0.350 29.953 30.300 0.006 0.000 0.861 483 R HN 0.340 nan 8.270 nan 0.000 0.440 484 L N 0.151 121.345 121.223 -0.048 0.000 2.109 484 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 484 L C 2.379 179.188 176.870 -0.102 0.000 1.086 484 L CA 0.762 55.556 54.840 -0.076 0.000 0.760 484 L CB -0.398 41.617 42.059 -0.073 0.000 0.910 484 L HN 0.006 nan 8.230 nan 0.000 0.437 485 V N -0.139 119.720 119.914 -0.090 0.000 2.295 485 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 485 V C 1.730 177.760 176.094 -0.107 0.000 1.049 485 V CA 1.353 63.591 62.300 -0.104 0.000 1.024 485 V CB -0.502 31.267 31.823 -0.090 0.000 0.648 485 V HN 0.390 nan 8.190 nan 0.000 0.447 489 I N 1.379 121.797 120.570 -0.253 0.000 2.179 489 I HA -0.205 3.964 4.170 -0.002 0.000 0.242 489 I C 2.164 178.039 176.117 -0.403 0.000 1.088 489 I CA 2.185 63.287 61.300 -0.330 0.000 1.357 489 I CB -0.276 37.588 38.000 -0.227 0.000 1.051 489 I HN 0.397 nan 8.210 nan 0.000 0.409 490 D N 1.116 121.400 120.400 -0.193 0.000 2.123 490 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 490 D C 2.244 178.528 176.300 -0.027 0.000 0.992 490 D CA 1.663 55.620 54.000 -0.072 0.000 0.833 490 D CB -0.235 40.548 40.800 -0.028 0.000 0.954 490 D HN 0.357 nan 8.370 nan 0.000 0.455 491 A N 0.892 123.680 122.820 -0.054 0.000 1.898 491 A HA -0.009 4.310 4.320 -0.002 0.000 0.216 491 A C 2.300 179.952 177.584 0.114 0.000 1.181 491 A CA 2.147 54.194 52.037 0.017 0.000 0.620 491 A CB -0.707 18.276 19.000 -0.027 0.000 0.819 491 A HN 0.232 nan 8.150 nan 0.000 0.442 492 A N -0.780 122.119 122.820 0.132 0.000 1.877 492 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 492 A C 2.037 179.766 177.584 0.242 0.000 1.186 492 A CA 1.814 54.004 52.037 0.256 0.000 0.620 492 A CB -0.926 18.251 19.000 0.296 0.000 0.822 492 A HN 0.601 nan 8.150 nan 0.000 0.443 493 H N 0.089 119.240 119.070 0.136 0.000 2.421 493 H HA -0.025 4.530 4.556 -0.002 0.000 0.298 493 H C 1.870 177.252 175.328 0.089 0.000 1.087 493 H CA 1.508 57.624 56.048 0.113 0.000 1.330 493 H CB -0.266 29.559 29.762 0.106 0.000 1.388 493 H HN 0.551 nan 8.280 nan 0.000 0.526 494 K N 0.420 120.942 120.400 0.203 0.000 2.211 494 K HA -0.080 4.239 4.320 -0.002 0.000 0.203 494 K C 1.312 177.977 176.600 0.108 0.000 1.050 494 K CA 0.828 57.193 56.287 0.129 0.000 0.945 494 K CB 0.267 32.823 32.500 0.093 0.000 0.732 494 K HN 0.261 nan 8.250 nan 0.000 0.451 495 E N -0.206 120.065 120.200 0.118 0.000 2.465 495 E HA 0.030 4.379 4.350 -0.002 0.000 0.191 495 E C 0.591 177.248 176.600 0.095 0.000 1.053 495 E CA 0.236 56.690 56.400 0.090 0.000 0.869 495 E CB 0.745 30.491 29.700 0.076 0.000 0.977 495 E HN 0.452 nan 8.360 nan 0.000 0.483 496 G N 2.287 111.162 108.800 0.125 0.000 2.221 496 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.265 496 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.265 496 G C 0.127 175.115 174.900 0.148 0.000 1.041 496 G CA 0.744 45.916 45.100 0.120 0.000 0.807 496 G HN 0.195 nan 8.290 nan 0.000 0.502 497 K N -0.944 119.567 120.400 0.185 0.000 2.258 497 K HA 0.743 5.062 4.320 -0.002 0.000 0.236 497 K C 0.200 176.986 176.600 0.311 0.000 1.008 497 K CA -0.950 55.437 56.287 0.166 0.000 0.869 497 K CB 1.199 33.707 32.500 0.013 0.000 1.171 497 K HN 0.301 nan 8.250 nan 0.000 0.447 498 F N -0.718 119.373 119.950 0.235 0.000 2.440 498 F HA 0.759 5.285 4.527 -0.001 0.000 0.328 498 F C -0.708 175.269 175.800 0.295 0.000 1.070 498 F CA -1.163 57.002 58.000 0.276 0.000 1.011 498 F CB 1.087 40.187 39.000 0.166 0.000 1.226 498 F HN 0.379 nan 8.300 nan 0.000 0.491 499 A N 1.887 125.003 122.820 0.494 0.000 2.319 499 A HA 0.873 5.192 4.320 -0.002 0.000 0.310 499 A C -0.709 177.097 177.584 0.370 0.000 1.152 499 A CA -0.207 52.020 52.037 0.316 0.000 0.783 499 A CB 0.419 19.482 19.000 0.105 0.000 1.184 499 A HN 1.425 nan 8.150 nan 0.000 0.474 503 G N 1.429 110.266 108.800 0.062 0.000 2.636 503 G HA2 0.457 4.416 3.960 -0.002 0.000 0.246 503 G HA3 0.457 4.416 3.960 -0.002 0.000 0.246 503 G C 0.087 175.024 174.900 0.061 0.000 1.216 503 G CA 0.103 45.240 45.100 0.061 0.000 0.854 503 G HN 0.711 nan 8.290 nan 0.000 0.572 507 G N 0.020 108.917 108.800 0.162 0.000 3.042 507 G HA2 0.325 4.284 3.960 -0.002 0.000 0.212 507 G HA3 0.325 4.284 3.960 -0.002 0.000 0.212 507 G C -0.020 174.958 174.900 0.129 0.000 1.166 507 G CA 0.896 46.079 45.100 0.139 0.000 0.767 507 G HN 0.351 nan 8.290 nan 0.000 0.546 508 D N 0.619 121.110 120.400 0.151 0.000 2.313 508 D HA 0.265 4.904 4.640 -0.002 0.000 0.239 508 D C -1.014 175.387 176.300 0.168 0.000 1.142 508 D CA -2.514 51.580 54.000 0.157 0.000 0.847 508 D CB 2.196 43.107 40.800 0.186 0.000 1.082 508 D HN -0.055 nan 8.370 nan 0.000 0.480 509 P HA -0.140 nan 4.420 nan 0.000 0.218 509 P C 1.762 179.132 177.300 0.116 0.000 1.148 509 P CA 0.828 63.989 63.100 0.100 0.000 0.822 509 P CB 0.329 32.067 31.700 0.063 0.000 0.784 510 L N -0.992 120.309 121.223 0.130 0.000 2.131 510 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 510 L C 2.490 179.481 176.870 0.201 0.000 1.092 510 L CA 1.555 56.455 54.840 0.101 0.000 0.759 510 L CB -0.944 41.123 42.059 0.014 0.000 0.903 510 L HN -0.026 nan 8.230 nan 0.000 0.435 511 A N -0.521 122.500 122.820 0.334 0.000 2.132 511 A HA 0.171 4.490 4.320 -0.002 0.000 0.213 511 A C 2.506 180.253 177.584 0.272 0.000 1.154 511 A CA 0.882 53.134 52.037 0.358 0.000 0.753 511 A CB -0.294 18.874 19.000 0.280 0.000 0.826 511 A HN 0.319 nan 8.150 nan 0.000 0.469 512 A N -0.014 122.959 122.820 0.255 0.000 1.903 512 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 512 A C 2.161 179.902 177.584 0.262 0.000 1.191 512 A CA 2.167 54.377 52.037 0.288 0.000 0.638 512 A CB -0.987 18.104 19.000 0.151 0.000 0.823 512 A HN 0.430 nan 8.150 nan 0.000 0.451 513 V N -0.062 119.960 119.914 0.180 0.000 2.427 513 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 513 V C 2.400 178.600 176.094 0.176 0.000 1.051 513 V CA 1.860 64.254 62.300 0.157 0.000 1.048 513 V CB -0.687 31.199 31.823 0.105 0.000 0.666 513 V HN 0.567 nan 8.190 nan 0.000 0.456 514 I N -0.368 120.306 120.570 0.173 0.000 2.179 514 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 514 I C 2.337 178.550 176.117 0.160 0.000 1.088 514 I CA 1.629 63.021 61.300 0.154 0.000 1.357 514 I CB -0.339 37.759 38.000 0.165 0.000 1.051 514 I HN 0.241 nan 8.210 nan 0.000 0.409 515 L N -0.137 121.197 121.223 0.184 0.000 2.017 515 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 515 L C 2.615 179.635 176.870 0.251 0.000 1.073 515 L CA 0.982 55.897 54.840 0.125 0.000 0.745 515 L CB -0.650 41.412 42.059 0.005 0.000 0.894 515 L HN 0.294 nan 8.230 nan 0.000 0.432 516 L N 0.506 121.977 121.223 0.414 0.000 2.012 516 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 516 L C 2.272 179.396 176.870 0.423 0.000 1.073 516 L CA 2.321 57.414 54.840 0.421 0.000 0.748 516 L CB -1.114 41.141 42.059 0.327 0.000 0.891 516 L HN 0.137 nan 8.230 nan 0.000 0.431 517 G N -0.935 108.046 108.800 0.302 0.000 2.484 517 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.218 517 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.218 517 G C 1.502 176.505 174.900 0.172 0.000 1.130 517 G CA 0.595 45.815 45.100 0.201 0.000 0.784 517 G HN 0.440 nan 8.290 nan 0.000 0.543 518 L N 0.182 121.508 121.223 0.171 0.000 2.551 518 L HA 0.185 4.524 4.340 -0.002 0.000 0.228 518 L C 2.081 179.068 176.870 0.194 0.000 1.153 518 L CA 0.591 55.509 54.840 0.130 0.000 0.851 518 L CB -0.089 42.012 42.059 0.070 0.000 0.959 518 L HN 0.376 nan 8.230 nan 0.000 0.451 519 G N 0.456 109.437 108.800 0.301 0.000 2.141 519 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 519 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 519 G C 0.051 175.148 174.900 0.328 0.000 0.982 519 G CA -0.076 45.242 45.100 0.364 0.000 0.662 519 G HN 0.182 nan 8.290 nan 0.000 0.527 520 L N 1.067 122.405 121.223 0.191 0.000 2.559 520 L HA 0.318 4.657 4.340 -0.002 0.000 0.282 520 L C 1.189 178.181 176.870 0.204 0.000 1.232 520 L CA 1.115 56.008 54.840 0.089 0.000 0.885 520 L CB 0.495 42.408 42.059 -0.243 0.000 1.131 520 L HN 0.220 nan 8.230 nan 0.000 0.498 521 D N 2.544 123.080 120.400 0.227 0.000 2.262 521 D HA 0.001 4.640 4.640 -0.002 0.000 0.212 521 D C 0.034 176.446 176.300 0.188 0.000 0.964 521 D CA 0.678 54.808 54.000 0.217 0.000 0.875 521 D CB 0.517 41.479 40.800 0.270 0.000 0.996 521 D HN 0.670 nan 8.370 nan 0.000 0.497 522 E N -0.141 120.173 120.200 0.191 0.000 2.275 522 E HA 0.314 4.663 4.350 -0.002 0.000 0.270 522 E C -1.578 175.150 176.600 0.213 0.000 0.882 522 E CA -0.454 56.067 56.400 0.201 0.000 0.758 522 E CB 1.398 31.143 29.700 0.074 0.000 1.195 522 E HN -0.216 nan 8.360 nan 0.000 0.419 523 F N 2.434 122.409 119.950 0.041 0.000 2.427 523 F HA 0.430 4.956 4.527 -0.001 0.000 0.346 523 F C 0.598 176.421 175.800 0.038 0.000 1.120 523 F CA -0.639 57.390 58.000 0.049 0.000 1.033 523 F CB 2.131 41.154 39.000 0.038 0.000 1.126 523 F HN 0.323 nan 8.300 nan 0.000 0.462 527 A N 2.106 124.928 122.820 0.002 0.000 1.915 527 A HA -0.207 4.113 4.320 -0.002 0.000 0.220 527 A C 2.187 179.769 177.584 -0.004 0.000 1.198 527 A CA 2.889 54.922 52.037 -0.007 0.000 0.647 527 A CB -1.607 17.379 19.000 -0.022 0.000 0.825 527 A HN 1.321 nan 8.150 nan 0.000 0.456 528 T N -3.219 111.334 114.554 -0.001 0.000 3.051 528 T HA 0.001 4.350 4.350 -0.002 0.000 0.269 528 T C 1.627 176.331 174.700 0.006 0.000 1.127 528 T CA 1.473 63.573 62.100 -0.001 0.000 1.107 528 T CB -0.287 68.581 68.868 0.000 0.000 0.898 528 T HN 0.280 nan 8.240 nan 0.000 0.517 529 S N 0.716 116.425 115.700 0.014 0.000 2.527 529 S HA 0.277 4.746 4.470 -0.002 0.000 0.222 529 S C 1.758 176.365 174.600 0.012 0.000 0.985 529 S CA -0.011 58.202 58.200 0.022 0.000 0.921 529 S CB -0.389 62.836 63.200 0.042 0.000 0.772 529 S HN 0.516 nan 8.310 nan 0.000 0.529 530 I N 2.261 122.833 120.570 0.003 0.000 2.127 530 I HA -0.159 4.010 4.170 -0.002 0.000 0.241 530 I C -0.897 175.203 176.117 -0.029 0.000 1.075 530 I CA 1.317 62.609 61.300 -0.013 0.000 1.334 530 I CB -1.589 36.402 38.000 -0.016 0.000 1.040 530 I HN 0.186 nan 8.210 nan 0.000 0.405 531 P HA -0.200 nan 4.420 nan 0.000 0.216 531 P C 1.460 178.743 177.300 -0.029 0.000 1.150 531 P CA 1.453 64.536 63.100 -0.028 0.000 0.837 531 P CB -0.064 31.624 31.700 -0.021 0.000 0.786 532 E N -0.506 119.684 120.200 -0.018 0.000 2.077 532 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 532 E C 1.770 178.356 176.600 -0.023 0.000 0.989 532 E CA 1.042 57.434 56.400 -0.012 0.000 0.800 532 E CB -0.249 29.453 29.700 0.004 0.000 0.746 532 E HN 0.013 nan 8.360 nan 0.000 0.452 533 I N 1.369 121.917 120.570 -0.037 0.000 2.286 533 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 533 I C 2.457 178.497 176.117 -0.130 0.000 1.104 533 I CA 1.191 62.443 61.300 -0.080 0.000 1.397 533 I CB -1.149 36.792 38.000 -0.098 0.000 1.072 533 I HN 0.154 nan 8.210 nan 0.000 0.417 534 K N 1.281 121.612 120.400 -0.116 0.000 2.063 534 K HA -0.244 4.075 4.320 -0.002 0.000 0.208 534 K C 2.004 178.555 176.600 -0.083 0.000 1.048 534 K CA 1.832 58.051 56.287 -0.114 0.000 0.928 534 K CB -0.215 32.234 32.500 -0.084 0.000 0.713 534 K HN 0.320 nan 8.250 nan 0.000 0.442 535 N N 0.433 119.098 118.700 -0.057 0.000 2.069 535 N HA -0.179 4.560 4.740 -0.002 0.000 0.191 535 N C 1.968 177.457 175.510 -0.035 0.000 1.031 535 N CA 1.461 54.488 53.050 -0.039 0.000 0.852 535 N CB -0.064 38.408 38.487 -0.026 0.000 1.018 535 N HN 0.201 nan 8.380 nan 0.000 0.423 536 I N 1.121 121.669 120.570 -0.037 0.000 2.179 536 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 536 I C 2.061 178.159 176.117 -0.032 0.000 1.088 536 I CA 0.643 61.929 61.300 -0.024 0.000 1.357 536 I CB -0.167 37.827 38.000 -0.011 0.000 1.051 536 I HN 0.180 nan 8.210 nan 0.000 0.409 537 I N 0.703 121.229 120.570 -0.074 0.000 2.264 537 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 537 I C 2.432 178.521 176.117 -0.047 0.000 1.111 537 I CA 1.621 62.874 61.300 -0.079 0.000 1.382 537 I CB -1.321 36.578 38.000 -0.168 0.000 1.060 537 I HN 0.257 nan 8.210 nan 0.000 0.418 538 R N 0.597 121.067 120.500 -0.050 0.000 2.316 538 R HA -0.012 4.327 4.340 -0.002 0.000 0.202 538 R C 0.930 177.221 176.300 -0.016 0.000 1.029 538 R CA 0.441 56.520 56.100 -0.034 0.000 1.018 538 R CB -0.050 30.228 30.300 -0.038 0.000 0.888 538 R HN 0.433 nan 8.270 nan 0.000 0.471 539 N N -0.080 118.614 118.700 -0.010 0.000 2.200 539 N HA 0.038 4.777 4.740 -0.002 0.000 0.224 539 N C -0.913 174.605 175.510 0.012 0.000 1.179 539 N CA 0.167 53.217 53.050 0.000 0.000 0.877 539 N CB 1.797 40.282 38.487 -0.002 0.000 1.072 539 N HN -0.064 nan 8.380 nan 0.000 0.519 540 V N 0.634 120.562 119.914 0.022 0.000 2.638 540 V HA 0.304 4.423 4.120 -0.002 0.000 0.306 540 V C -0.701 175.430 176.094 0.061 0.000 1.052 540 V CA -0.732 61.592 62.300 0.039 0.000 0.885 540 V CB 2.330 34.181 31.823 0.047 0.000 0.999 540 V HN -0.006 nan 8.190 nan 0.000 0.424 541 E N 3.933 124.171 120.200 0.063 0.000 2.384 541 E HA 0.044 4.393 4.350 -0.002 0.000 0.266 541 E C -0.179 176.510 176.600 0.148 0.000 1.012 541 E CA 0.046 56.500 56.400 0.089 0.000 0.901 541 E CB 0.977 30.715 29.700 0.062 0.000 0.967 541 E HN 0.808 nan 8.360 nan 0.000 0.435 542 Y N 3.088 123.402 120.300 0.023 0.000 2.256 542 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 542 Y C 1.891 177.811 175.900 0.034 0.000 1.155 542 Y CA 1.741 59.861 58.100 0.034 0.000 1.203 542 Y CB 0.050 38.530 38.460 0.034 0.000 0.980 542 Y HN 0.569 nan 8.280 nan 0.000 0.530 543 E N 0.397 120.604 120.200 0.012 0.000 2.106 543 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 543 E C 2.264 178.822 176.600 -0.070 0.000 0.984 543 E CA 1.367 57.713 56.400 -0.089 0.000 0.806 543 E CB -0.255 29.431 29.700 -0.023 0.000 0.750 543 E HN 0.462 nan 8.360 nan 0.000 0.458 544 K N -0.358 120.036 120.400 -0.010 0.000 2.057 544 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 544 K C 2.019 178.620 176.600 0.002 0.000 1.050 544 K CA 1.112 57.399 56.287 -0.000 0.000 0.935 544 K CB -0.151 32.360 32.500 0.020 0.000 0.715 544 K HN 0.128 nan 8.250 nan 0.000 0.439 545 A N 1.942 124.779 122.820 0.028 0.000 1.883 545 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 545 A C 1.891 179.477 177.584 0.003 0.000 1.186 545 A CA 1.846 53.918 52.037 0.058 0.000 0.624 545 A CB -0.426 18.670 19.000 0.161 0.000 0.822 545 A HN 0.360 nan 8.150 nan 0.000 0.444 546 K N -0.232 120.102 120.400 -0.110 0.000 2.103 546 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 546 K C 1.896 178.460 176.600 -0.060 0.000 1.048 546 K CA 1.712 57.921 56.287 -0.130 0.000 0.930 546 K CB -0.239 32.105 32.500 -0.261 0.000 0.716 546 K HN 0.662 nan 8.250 nan 0.000 0.444 547 E N 0.614 120.784 120.200 -0.051 0.000 2.072 547 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 547 E C 2.047 178.643 176.600 -0.007 0.000 0.985 547 E CA 0.748 57.133 56.400 -0.026 0.000 0.801 547 E CB 0.023 29.710 29.700 -0.022 0.000 0.750 547 E HN 0.191 nan 8.360 nan 0.000 0.452 548 I N 1.159 121.732 120.570 0.004 0.000 2.252 548 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 548 I C 2.499 178.634 176.117 0.031 0.000 1.102 548 I CA 1.012 62.323 61.300 0.019 0.000 1.385 548 I CB -1.276 36.743 38.000 0.032 0.000 1.064 548 I HN 0.034 nan 8.210 nan 0.000 0.414 549 A N 0.698 123.540 122.820 0.037 0.000 1.902 549 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 549 A C 2.243 179.845 177.584 0.030 0.000 1.181 549 A CA 1.589 53.654 52.037 0.047 0.000 0.623 549 A CB -0.634 18.400 19.000 0.056 0.000 0.818 549 A HN 0.464 nan 8.150 nan 0.000 0.443 550 E N -0.060 120.148 120.200 0.013 0.000 2.058 550 E HA -0.228 4.122 4.350 -0.002 0.000 0.194 550 E C 2.087 178.693 176.600 0.010 0.000 0.997 550 E CA 1.583 57.987 56.400 0.008 0.000 0.801 550 E CB -0.188 29.510 29.700 -0.003 0.000 0.746 550 E HN 0.603 nan 8.360 nan 0.000 0.450 551 K N 0.438 120.843 120.400 0.009 0.000 2.032 551 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 551 K C 2.244 178.852 176.600 0.012 0.000 1.048 551 K CA 1.208 57.499 56.287 0.007 0.000 0.927 551 K CB -0.201 32.301 32.500 0.004 0.000 0.712 551 K HN 0.065 nan 8.250 nan 0.000 0.441 552 A N 1.528 124.362 122.820 0.024 0.000 1.902 552 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 552 A C 2.138 179.743 177.584 0.036 0.000 1.181 552 A CA 1.219 53.277 52.037 0.036 0.000 0.623 552 A CB -0.648 18.391 19.000 0.065 0.000 0.818 552 A HN 0.167 nan 8.150 nan 0.000 0.443 553 L N -0.179 121.063 121.223 0.032 0.000 2.191 553 L HA -0.121 4.219 4.340 -0.002 0.000 0.212 553 L C 0.791 177.671 176.870 0.017 0.000 1.103 553 L CA 0.278 55.134 54.840 0.026 0.000 0.769 553 L CB -0.612 41.459 42.059 0.021 0.000 0.908 553 L HN 0.358 nan 8.230 nan 0.000 0.438 557 E N 0.703 120.853 120.200 -0.083 0.000 2.275 557 E HA 0.655 5.004 4.350 -0.002 0.000 0.270 557 E C 0.555 177.109 176.600 -0.076 0.000 0.882 557 E CA -0.160 56.177 56.400 -0.105 0.000 0.758 557 E CB 1.781 31.437 29.700 -0.073 0.000 1.195 557 E HN 0.128 nan 8.360 nan 0.000 0.419 558 A N 3.279 126.051 122.820 -0.081 0.000 1.917 558 A HA -0.281 4.038 4.320 -0.002 0.000 0.219 558 A C 2.055 179.623 177.584 -0.027 0.000 1.182 558 A CA 2.193 54.233 52.037 0.006 0.000 0.633 558 A CB -0.591 18.442 19.000 0.055 0.000 0.819 558 A HN 0.757 nan 8.150 nan 0.000 0.448 559 R N -0.635 119.838 120.500 -0.045 0.000 2.120 559 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 559 R C 1.429 177.685 176.300 -0.074 0.000 1.123 559 R CA 1.707 57.772 56.100 -0.059 0.000 0.975 559 R CB -0.389 29.882 30.300 -0.048 0.000 0.866 559 R HN 0.433 nan 8.270 nan 0.000 0.446 560 E N 1.303 121.465 120.200 -0.063 0.000 2.112 560 E HA -0.060 4.290 4.350 -0.002 0.000 0.190 560 E C 2.224 178.780 176.600 -0.075 0.000 0.979 560 E CA 1.010 57.373 56.400 -0.060 0.000 0.814 560 E CB -0.198 29.474 29.700 -0.045 0.000 0.762 560 E HN 0.482 nan 8.360 nan 0.000 0.460 561 I N 1.313 121.838 120.570 -0.075 0.000 2.226 561 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 561 I C 2.255 178.240 176.117 -0.220 0.000 1.100 561 I CA 1.276 62.523 61.300 -0.090 0.000 1.374 561 I CB -0.359 37.638 38.000 -0.004 0.000 1.057 561 I HN 0.081 nan 8.210 nan 0.000 0.413 562 E N 0.824 120.843 120.200 -0.302 0.000 2.077 562 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 562 E C 1.375 177.836 176.600 -0.232 0.000 0.989 562 E CA 0.661 56.815 56.400 -0.409 0.000 0.800 562 E CB 0.027 29.522 29.700 -0.342 0.000 0.746 562 E HN 0.336 nan 8.360 nan 0.000 0.452 567 D N 0.904 121.281 120.400 -0.039 0.000 2.097 567 D HA -0.097 4.542 4.640 -0.002 0.000 0.195 567 D C 1.741 178.032 176.300 -0.016 0.000 0.989 567 D CA 1.499 55.483 54.000 -0.025 0.000 0.827 567 D CB -0.081 40.704 40.800 -0.025 0.000 0.966 567 D HN -0.002 nan 8.370 nan 0.000 0.456 568 V N 1.006 120.911 119.914 -0.015 0.000 2.287 568 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 568 V C 2.368 178.463 176.094 0.001 0.000 1.053 568 V CA 1.089 63.388 62.300 -0.003 0.000 1.027 568 V CB -0.322 31.503 31.823 0.004 0.000 0.646 568 V HN 0.136 nan 8.190 nan 0.000 0.447 569 I N -0.251 120.318 120.570 -0.001 0.000 2.361 569 I HA -0.194 3.975 4.170 -0.002 0.000 0.251 569 I C 2.321 178.438 176.117 0.000 0.000 1.133 569 I CA 1.405 62.707 61.300 0.003 0.000 1.413 569 I CB -0.749 37.253 38.000 0.002 0.000 1.073 569 I HN 0.311 nan 8.210 nan 0.000 0.424 570 K N -0.087 120.310 120.400 -0.005 0.000 2.062 570 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 570 K C 1.663 178.261 176.600 -0.003 0.000 1.051 570 K CA 1.269 57.553 56.287 -0.005 0.000 0.941 570 K CB -0.211 32.284 32.500 -0.008 0.000 0.719 570 K HN 0.195 nan 8.250 nan 0.000 0.440 571 D N 0.380 120.779 120.400 -0.002 0.000 2.228 571 D HA -0.140 4.499 4.640 -0.002 0.000 0.203 571 D C 0.984 177.285 176.300 0.002 0.000 0.988 571 D CA 1.062 55.061 54.000 -0.001 0.000 0.864 571 D CB 0.113 40.913 40.800 0.000 0.000 0.928 571 D HN 0.244 nan 8.370 nan 0.000 0.469 572 I N -2.650 117.922 120.570 0.003 0.000 5.465 572 I HA -0.148 4.021 4.170 -0.002 0.000 0.161 572 I C 0.275 176.396 176.117 0.007 0.000 1.813 572 I CA 0.303 61.605 61.300 0.004 0.000 2.037 572 I CB -0.997 37.004 38.000 0.001 0.000 3.346 572 I HN 0.236 nan 8.210 nan 0.000 0.169 573 G N 0.000 108.807 108.800 0.011 0.000 5.446 573 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 573 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 573 G CA 0.000 nan 45.100 nan 0.000 0.502 573 G HN 0.000 nan 8.290 nan 0.000 0.925