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 3dqw_1_B DATA FIRST_RESID 255 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCFGEVWMG TWNGTTRVAI KTLKPGTMSP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVIEYMSKG SLLDFLKGEM DATA SEQUENCE GKYLRLPQLV DMAAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FGLARLIEDN EXTARQGAKF PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKDPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQPGENL 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 255 L HA 0.000 nan 4.340 nan 0.000 0.249 255 L C 0.000 176.881 176.870 0.019 0.000 1.165 255 L CA 0.000 54.848 54.840 0.013 0.000 0.813 255 L CB 0.000 42.065 42.059 0.009 0.000 0.961 256 A N 2.321 125.154 122.820 0.021 0.000 2.476 256 A HA 0.296 4.623 4.320 0.011 0.000 0.275 256 A C 0.046 177.654 177.584 0.040 0.000 1.133 256 A CA 0.499 52.553 52.037 0.028 0.000 0.797 256 A CB -0.157 18.860 19.000 0.028 0.000 1.081 256 A HN 0.146 nan 8.150 nan 0.000 0.510 257 K N 1.888 122.314 120.400 0.044 0.000 2.118 257 K HA 0.442 4.769 4.320 0.011 0.000 0.264 257 K C -0.621 176.024 176.600 0.074 0.000 1.000 257 K CA -0.450 55.872 56.287 0.060 0.000 0.929 257 K CB 0.982 33.512 32.500 0.050 0.000 1.021 257 K HN 0.917 nan 8.250 nan 0.000 0.463 258 D N -0.598 119.867 120.400 0.108 0.000 2.867 258 D HA 0.214 4.860 4.640 0.011 0.000 0.308 258 D C -0.224 176.146 176.300 0.117 0.000 1.202 258 D CA -0.774 53.297 54.000 0.119 0.000 1.035 258 D CB 0.201 41.106 40.800 0.176 0.000 1.427 258 D HN 0.296 nan 8.370 nan 0.000 0.570 259 A N -1.120 121.740 122.820 0.066 0.000 2.252 259 A HA 0.138 4.465 4.320 0.011 0.000 0.207 259 A C 0.778 178.328 177.584 -0.058 0.000 1.194 259 A CA -0.111 51.912 52.037 -0.023 0.000 0.809 259 A CB -1.112 17.825 19.000 -0.105 0.000 0.814 259 A HN 0.529 nan 8.150 nan 0.000 0.482 260 W N -0.031 121.290 121.300 0.035 0.000 2.905 260 W HA 0.210 4.876 4.660 0.010 0.000 0.251 260 W C 0.827 177.367 176.519 0.034 0.000 1.305 260 W CA 0.056 57.421 57.345 0.034 0.000 1.465 260 W CB 0.301 29.770 29.460 0.015 0.000 1.122 260 W HN 0.283 nan 8.180 nan 0.000 0.659 261 E N 1.969 122.303 120.200 0.223 0.000 2.376 261 E HA 0.204 4.561 4.350 0.011 0.000 0.266 261 E C -0.135 176.546 176.600 0.135 0.000 1.009 261 E CA 0.092 56.583 56.400 0.152 0.000 0.902 261 E CB 0.145 29.910 29.700 0.109 0.000 0.972 261 E HN 0.235 nan 8.360 nan 0.000 0.439 262 I N 0.757 121.404 120.570 0.129 0.000 2.892 262 I HA 0.676 4.852 4.170 0.011 0.000 0.306 262 I C -2.437 173.752 176.117 0.120 0.000 1.078 262 I CA -3.091 58.297 61.300 0.147 0.000 1.032 262 I CB 2.224 40.344 38.000 0.201 0.000 1.229 262 I HN 0.290 nan 8.210 nan 0.000 0.435 263 P HA 0.234 nan 4.420 nan 0.000 0.276 263 P C 0.135 177.504 177.300 0.116 0.000 1.235 263 P CA -0.495 62.663 63.100 0.097 0.000 0.772 263 P CB 0.785 32.538 31.700 0.088 0.000 0.871 264 R N 2.363 122.917 120.500 0.090 0.000 2.170 264 R HA -0.206 4.141 4.340 0.011 0.000 0.242 264 R C 0.745 177.121 176.300 0.126 0.000 1.145 264 R CA 1.544 57.718 56.100 0.123 0.000 0.984 264 R CB -0.767 29.570 30.300 0.061 0.000 0.869 264 R HN 0.300 nan 8.270 nan 0.000 0.455 265 E N 1.432 121.687 120.200 0.092 0.000 2.333 265 E HA -0.112 4.244 4.350 0.011 0.000 0.198 265 E C 1.625 178.285 176.600 0.099 0.000 1.007 265 E CA 1.514 57.961 56.400 0.078 0.000 0.845 265 E CB 0.074 29.806 29.700 0.054 0.000 0.766 265 E HN 0.590 nan 8.360 nan 0.000 0.507 266 S N -0.415 115.373 115.700 0.146 0.000 2.631 266 S HA 0.134 4.611 4.470 0.011 0.000 0.217 266 S C 0.407 175.166 174.600 0.265 0.000 0.958 266 S CA -0.185 58.134 58.200 0.199 0.000 0.920 266 S CB -0.094 63.270 63.200 0.274 0.000 0.776 266 S HN 0.030 nan 8.310 nan 0.000 0.517 267 L N 1.444 122.777 121.223 0.183 0.000 2.365 267 L HA 0.604 4.951 4.340 0.011 0.000 0.273 267 L C 0.040 176.947 176.870 0.061 0.000 1.000 267 L CA -0.743 54.181 54.840 0.140 0.000 0.819 267 L CB 2.028 44.140 42.059 0.088 0.000 1.284 267 L HN 0.079 nan 8.230 nan 0.000 0.418 268 R N 3.929 124.451 120.500 0.037 0.000 2.451 268 R HA 0.511 4.858 4.340 0.011 0.000 0.307 268 R C -1.440 174.833 176.300 -0.045 0.000 0.965 268 R CA -0.658 55.436 56.100 -0.009 0.000 0.865 268 R CB 1.241 31.550 30.300 0.016 0.000 1.174 268 R HN 0.601 nan 8.270 nan 0.000 0.455 269 L N 4.892 126.029 121.223 -0.144 0.000 2.281 269 L HA 0.263 4.610 4.340 0.011 0.000 0.285 269 L C 0.768 177.640 176.870 0.003 0.000 1.074 269 L CA 0.004 54.736 54.840 -0.181 0.000 0.817 269 L CB 1.337 42.981 42.059 -0.691 0.000 1.168 269 L HN 0.732 nan 8.230 nan 0.000 0.434 270 E N 2.119 122.450 120.200 0.219 0.000 2.228 270 E HA 0.160 4.517 4.350 0.011 0.000 0.197 270 E C -0.460 176.358 176.600 0.362 0.000 0.909 270 E CA 0.277 56.813 56.400 0.226 0.000 0.911 270 E CB 1.009 30.776 29.700 0.111 0.000 0.887 270 E HN 0.395 nan 8.360 nan 0.000 0.481 271 V N 1.967 122.100 119.914 0.365 0.000 2.623 271 V HA 0.206 4.333 4.120 0.011 0.000 0.304 271 V C -0.585 175.346 176.094 -0.270 0.000 1.054 271 V CA -1.083 61.271 62.300 0.089 0.000 0.882 271 V CB 1.873 33.708 31.823 0.020 0.000 1.002 271 V HN 0.034 nan 8.190 nan 0.000 0.424 272 K N 2.803 122.632 120.400 -0.953 0.000 2.379 272 K HA 0.287 4.614 4.320 0.011 0.000 0.284 272 K C 0.037 176.297 176.600 -0.566 0.000 1.044 272 K CA -0.367 55.093 56.287 -1.377 0.000 0.974 272 K CB 0.757 32.438 32.500 -1.365 0.000 0.962 272 K HN 0.504 nan 8.250 nan 0.000 0.474 273 L N 2.943 123.922 121.223 -0.407 0.000 2.515 273 L HA 0.342 4.689 4.340 0.011 0.000 0.223 273 L C 0.812 177.602 176.870 -0.133 0.000 1.079 273 L CA 0.543 55.286 54.840 -0.162 0.000 0.857 273 L CB 0.497 42.536 42.059 -0.034 0.000 1.050 273 L HN 0.892 nan 8.230 nan 0.000 0.476 274 G N -1.127 107.569 108.800 -0.173 0.000 2.387 274 G HA2 0.443 4.409 3.960 0.011 0.000 0.294 274 G HA3 0.443 4.409 3.960 0.011 0.000 0.294 274 G C -1.952 172.900 174.900 -0.080 0.000 1.509 274 G CA -0.499 44.541 45.100 -0.099 0.000 0.806 274 G HN -0.115 nan 8.290 nan 0.000 0.546 275 Q N -0.273 119.503 119.800 -0.040 0.000 2.345 275 Q HA 0.675 5.021 4.340 0.011 0.000 0.275 275 Q C -0.449 175.554 176.000 0.004 0.000 1.063 275 Q CA -0.544 55.257 55.803 -0.004 0.000 0.819 275 Q CB 2.202 30.931 28.738 -0.014 0.000 1.356 275 Q HN 1.208 nan 8.270 nan 0.000 0.418 276 G N -0.145 108.671 108.800 0.027 0.000 3.105 276 G HA2 0.360 4.327 3.960 0.011 0.000 0.277 276 G HA3 0.360 4.327 3.960 0.011 0.000 0.277 276 G C 0.538 175.409 174.900 -0.049 0.000 1.375 276 G CA -0.121 44.977 45.100 -0.003 0.000 0.962 276 G HN 0.929 nan 8.290 nan 0.000 0.541 277 C N -2.075 117.121 119.300 -0.174 0.000 2.472 277 C HA 0.310 4.777 4.460 0.011 0.000 0.278 277 C C 1.607 176.389 174.990 -0.347 0.000 1.447 277 C CA 0.201 59.026 59.018 -0.321 0.000 1.773 277 C CB -1.531 25.895 27.740 -0.524 0.000 1.793 277 C HN 0.314 nan 8.230 nan 0.000 0.544 278 F N 1.616 121.589 119.950 0.039 0.000 2.706 278 F HA 0.526 5.060 4.527 0.011 0.000 0.308 278 F C 1.457 177.277 175.800 0.035 0.000 1.095 278 F CA 0.376 58.404 58.000 0.047 0.000 1.244 278 F CB 0.101 39.161 39.000 0.101 0.000 1.063 278 F HN 0.568 nan 8.300 nan 0.000 0.582 279 G N -0.245 108.673 108.800 0.197 0.000 2.350 279 G HA2 0.241 4.208 3.960 0.011 0.000 0.276 279 G HA3 0.241 4.208 3.960 0.011 0.000 0.276 279 G C -1.413 173.590 174.900 0.171 0.000 1.313 279 G CA -0.956 44.239 45.100 0.159 0.000 0.903 279 G HN -0.011 nan 8.290 nan 0.000 0.490 280 E N -1.659 118.672 120.200 0.219 0.000 2.339 280 E HA 0.680 5.037 4.350 0.011 0.000 0.262 280 E C -1.147 175.605 176.600 0.253 0.000 0.934 280 E CA -0.975 55.559 56.400 0.223 0.000 0.802 280 E CB 2.979 32.887 29.700 0.347 0.000 1.275 280 E HN 0.367 nan 8.360 nan 0.000 0.427 281 V N 1.308 121.308 119.914 0.143 0.000 2.531 281 V HA 0.394 4.521 4.120 0.011 0.000 0.301 281 V C -1.378 174.756 176.094 0.067 0.000 1.034 281 V CA -0.804 61.587 62.300 0.152 0.000 0.865 281 V CB 0.792 32.665 31.823 0.083 0.000 0.995 281 V HN 0.588 nan 8.190 nan 0.000 0.424 282 W N 3.639 124.948 121.300 0.016 0.000 2.761 282 W HA 0.705 5.370 4.660 0.007 0.000 0.340 282 W C 0.046 176.575 176.519 0.018 0.000 1.072 282 W CA -0.688 56.658 57.345 0.002 0.000 1.215 282 W CB 1.986 31.416 29.460 -0.050 0.000 1.420 282 W HN 0.410 nan 8.180 nan 0.000 0.519 283 M N 2.823 122.559 119.600 0.228 0.000 2.216 283 M HA 0.699 5.186 4.480 0.011 0.000 0.356 283 M C 0.147 176.511 176.300 0.108 0.000 1.205 283 M CA 0.436 55.794 55.300 0.098 0.000 1.122 283 M CB 0.570 33.146 32.600 -0.040 0.000 1.571 283 M HN 0.624 nan 8.290 nan 0.000 0.464 284 G N 2.068 110.887 108.800 0.033 0.000 2.619 284 G HA2 0.554 4.521 3.960 0.011 0.000 0.305 284 G HA3 0.554 4.521 3.960 0.011 0.000 0.305 284 G C -1.761 173.163 174.900 0.041 0.000 1.330 284 G CA -0.506 44.620 45.100 0.043 0.000 0.789 284 G HN 0.565 nan 8.290 nan 0.000 0.487 285 T N 0.232 114.826 114.554 0.067 0.000 2.841 285 T HA 0.512 4.869 4.350 0.011 0.000 0.283 285 T C -1.718 173.099 174.700 0.195 0.000 1.000 285 T CA -0.138 62.023 62.100 0.101 0.000 0.977 285 T CB 1.803 70.702 68.868 0.052 0.000 0.979 285 T HN 0.540 nan 8.240 nan 0.000 0.446 286 W N 3.639 124.936 121.300 -0.005 0.000 2.587 286 W HA 0.453 5.119 4.660 0.010 0.000 0.324 286 W C -0.056 176.454 176.519 -0.017 0.000 1.040 286 W CA -1.264 56.082 57.345 0.001 0.000 1.222 286 W CB 0.144 29.613 29.460 0.015 0.000 1.381 286 W HN 0.724 nan 8.180 nan 0.000 0.483 287 N N 3.454 122.106 118.700 -0.079 0.000 2.693 287 N HA -0.202 4.545 4.740 0.011 0.000 0.249 287 N C 1.087 176.507 175.510 -0.150 0.000 1.119 287 N CA 2.310 55.210 53.050 -0.251 0.000 0.717 287 N CB -1.416 36.696 38.487 -0.625 0.000 1.071 287 N HN 1.354 nan 8.380 nan 0.000 0.555 288 G N -2.133 106.638 108.800 -0.049 0.000 2.180 288 G HA2 -0.383 3.584 3.960 0.011 0.000 0.263 288 G HA3 -0.383 3.584 3.960 0.011 0.000 0.263 288 G C 0.752 175.620 174.900 -0.054 0.000 0.989 288 G CA 1.963 47.043 45.100 -0.034 0.000 0.692 288 G HN 0.710 nan 8.290 nan 0.000 0.526 289 T N -1.869 112.632 114.554 -0.087 0.000 3.048 289 T HA 0.318 4.675 4.350 0.011 0.000 0.254 289 T C 0.860 175.520 174.700 -0.067 0.000 0.942 289 T CA 1.623 63.669 62.100 -0.090 0.000 0.931 289 T CB 0.496 69.281 68.868 -0.138 0.000 1.220 289 T HN 0.324 nan 8.240 nan 0.000 0.503 290 T N 2.698 117.214 114.554 -0.064 0.000 2.794 290 T HA 0.516 4.873 4.350 0.011 0.000 0.280 290 T C -0.398 174.370 174.700 0.113 0.000 0.987 290 T CA -0.549 61.554 62.100 0.005 0.000 0.993 290 T CB 1.830 70.674 68.868 -0.040 0.000 0.939 290 T HN 0.241 nan 8.240 nan 0.000 0.449 291 R N 2.646 123.207 120.500 0.101 0.000 2.340 291 R HA 0.534 4.881 4.340 0.011 0.000 0.300 291 R C -0.410 176.011 176.300 0.202 0.000 1.069 291 R CA -0.367 55.778 56.100 0.075 0.000 0.984 291 R CB 0.165 30.448 30.300 -0.028 0.000 1.003 291 R HN 0.564 nan 8.270 nan 0.000 0.459 292 V N 0.425 120.442 119.914 0.171 0.000 3.159 292 V HA 0.902 5.029 4.120 0.011 0.000 0.308 292 V C -0.885 175.333 176.094 0.207 0.000 1.190 292 V CA -1.023 61.456 62.300 0.297 0.000 1.037 292 V CB 1.732 33.754 31.823 0.332 0.000 1.060 292 V HN 0.899 nan 8.190 nan 0.000 0.437 293 A N 1.987 124.956 122.820 0.248 0.000 2.325 293 A HA 0.949 5.276 4.320 0.011 0.000 0.333 293 A C -0.674 176.978 177.584 0.114 0.000 1.155 293 A CA -0.743 51.422 52.037 0.213 0.000 0.814 293 A CB 0.859 19.998 19.000 0.231 0.000 1.206 293 A HN 0.966 nan 8.150 nan 0.000 0.482 294 I N 1.749 122.386 120.570 0.111 0.000 2.468 294 I HA 0.254 4.431 4.170 0.011 0.000 0.285 294 I C -0.436 175.751 176.117 0.117 0.000 1.039 294 I CA -0.294 61.029 61.300 0.039 0.000 1.074 294 I CB 2.102 40.029 38.000 -0.121 0.000 1.228 294 I HN 0.581 nan 8.210 nan 0.000 0.436 295 K N 4.925 125.415 120.400 0.151 0.000 2.248 295 K HA 0.464 4.791 4.320 0.011 0.000 0.281 295 K C 0.018 176.861 176.600 0.404 0.000 1.054 295 K CA -0.523 55.921 56.287 0.262 0.000 0.903 295 K CB 1.469 34.107 32.500 0.230 0.000 1.077 295 K HN 0.652 nan 8.250 nan 0.000 0.474 296 T N -0.081 114.687 114.554 0.357 0.000 2.945 296 T HA 0.476 4.833 4.350 0.011 0.000 0.286 296 T C -0.516 174.184 174.700 -0.000 0.000 1.025 296 T CA -1.043 61.234 62.100 0.294 0.000 1.039 296 T CB 1.035 70.073 68.868 0.284 0.000 1.068 296 T HN 0.321 nan 8.240 nan 0.000 0.497 297 L N 1.669 122.659 121.223 -0.389 0.000 2.280 297 L HA 0.524 4.871 4.340 0.011 0.000 0.287 297 L C 0.157 176.885 176.870 -0.237 0.000 1.023 297 L CA -0.683 53.760 54.840 -0.663 0.000 0.819 297 L CB 0.971 42.252 42.059 -1.297 0.000 1.212 297 L HN 0.858 nan 8.230 nan 0.000 0.420 298 K N 7.049 127.400 120.400 -0.080 0.000 2.402 298 K HA 0.246 4.573 4.320 0.011 0.000 0.285 298 K C -2.243 174.335 176.600 -0.038 0.000 1.054 298 K CA -1.284 54.993 56.287 -0.017 0.000 1.001 298 K CB 0.430 32.952 32.500 0.037 0.000 0.946 298 K HN 0.418 nan 8.250 nan 0.000 0.473 299 P HA -0.011 nan 4.420 nan 0.000 0.267 299 P C -0.170 177.120 177.300 -0.016 0.000 1.200 299 P CA 0.446 63.516 63.100 -0.050 0.000 0.772 299 P CB 0.602 32.275 31.700 -0.046 0.000 0.855 300 G N 1.511 110.304 108.800 -0.012 0.000 2.350 300 G HA2 -0.231 3.736 3.960 0.011 0.000 0.298 300 G HA3 -0.231 3.736 3.960 0.011 0.000 0.298 300 G C 0.584 175.506 174.900 0.036 0.000 1.037 300 G CA 0.710 45.815 45.100 0.009 0.000 1.074 300 G HN 0.726 nan 8.290 nan 0.000 0.511 301 T N -3.822 110.774 114.554 0.069 0.000 3.358 301 T HA 0.564 4.921 4.350 0.011 0.000 0.263 301 T C 0.975 175.811 174.700 0.228 0.000 0.998 301 T CA 0.908 63.102 62.100 0.157 0.000 1.130 301 T CB 0.325 69.324 68.868 0.218 0.000 1.165 301 T HN 1.006 nan 8.240 nan 0.000 0.426 302 M N 2.082 121.779 119.600 0.161 0.000 2.598 302 M HA 0.707 5.194 4.480 0.011 0.000 0.317 302 M C -0.472 175.820 176.300 -0.013 0.000 1.179 302 M CA -0.741 54.568 55.300 0.015 0.000 0.936 302 M CB 2.404 34.842 32.600 -0.270 0.000 1.713 302 M HN 0.213 nan 8.290 nan 0.000 0.460 303 S N 2.754 118.442 115.700 -0.019 0.000 2.533 303 S HA 0.233 4.710 4.470 0.011 0.000 0.282 303 S C -1.970 172.639 174.600 0.014 0.000 1.304 303 S CA -1.115 57.081 58.200 -0.007 0.000 1.063 303 S CB 0.601 63.796 63.200 -0.008 0.000 0.881 303 S HN 0.610 nan 8.310 nan 0.000 0.493 304 P HA -0.102 nan 4.420 nan 0.000 0.216 304 P C 0.973 178.323 177.300 0.084 0.000 1.153 304 P CA 1.173 64.303 63.100 0.050 0.000 0.858 304 P CB 0.112 31.818 31.700 0.010 0.000 0.789 305 E N -0.315 119.907 120.200 0.035 0.000 2.085 305 E HA -0.161 4.196 4.350 0.011 0.000 0.194 305 E C 2.148 178.752 176.600 0.008 0.000 0.994 305 E CA 1.676 58.087 56.400 0.018 0.000 0.801 305 E CB -1.272 28.429 29.700 0.003 0.000 0.743 305 E HN 0.160 nan 8.360 nan 0.000 0.453 306 A N 0.352 123.173 122.820 0.002 0.000 1.858 306 A HA -0.171 4.156 4.320 0.011 0.000 0.216 306 A C 2.147 179.712 177.584 -0.032 0.000 1.190 306 A CA 1.385 53.402 52.037 -0.033 0.000 0.617 306 A CB -0.937 18.025 19.000 -0.063 0.000 0.827 306 A HN 0.337 nan 8.150 nan 0.000 0.443 307 F N 0.550 120.418 119.950 -0.137 0.000 2.126 307 F HA -0.147 4.387 4.527 0.010 0.000 0.299 307 F C 1.783 177.529 175.800 -0.089 0.000 1.096 307 F CA 1.780 59.703 58.000 -0.129 0.000 1.255 307 F CB -0.175 38.767 39.000 -0.098 0.000 0.997 307 F HN 0.127 nan 8.300 nan 0.000 0.479 308 L N -0.082 121.128 121.223 -0.021 0.000 2.478 308 L HA -0.109 4.238 4.340 0.011 0.000 0.223 308 L C 2.227 179.003 176.870 -0.158 0.000 1.140 308 L CA 0.554 55.328 54.840 -0.109 0.000 0.842 308 L CB -0.601 41.464 42.059 0.010 0.000 0.953 308 L HN 0.208 nan 8.230 nan 0.000 0.452 309 Q N 1.040 120.760 119.800 -0.134 0.000 2.181 309 Q HA -0.279 4.068 4.340 0.011 0.000 0.205 309 Q C 1.946 177.854 176.000 -0.153 0.000 0.980 309 Q CA 1.923 57.656 55.803 -0.117 0.000 0.862 309 Q CB -0.053 28.631 28.738 -0.090 0.000 0.905 309 Q HN 0.535 nan 8.270 nan 0.000 0.429 310 E N -1.066 119.003 120.200 -0.219 0.000 2.077 310 E HA -0.196 4.161 4.350 0.011 0.000 0.193 310 E C 1.697 178.151 176.600 -0.242 0.000 0.989 310 E CA 1.119 57.389 56.400 -0.216 0.000 0.800 310 E CB -0.265 29.256 29.700 -0.297 0.000 0.746 310 E HN 0.436 nan 8.360 nan 0.000 0.452 311 A N 0.783 123.427 122.820 -0.293 0.000 1.930 311 A HA -0.182 4.145 4.320 0.011 0.000 0.217 311 A C 2.172 179.544 177.584 -0.354 0.000 1.175 311 A CA 1.236 53.075 52.037 -0.330 0.000 0.627 311 A CB -0.399 18.422 19.000 -0.298 0.000 0.815 311 A HN 0.255 nan 8.150 nan 0.000 0.443 312 Q N -0.160 119.489 119.800 -0.252 0.000 2.096 312 Q HA -0.124 4.223 4.340 0.011 0.000 0.204 312 Q C 2.328 178.211 176.000 -0.195 0.000 0.982 312 Q CA 1.643 57.324 55.803 -0.203 0.000 0.850 312 Q CB -0.924 27.748 28.738 -0.111 0.000 0.901 312 Q HN 0.473 nan 8.270 nan 0.000 0.422 313 V N 1.045 120.853 119.914 -0.178 0.000 2.343 313 V HA -0.261 3.866 4.120 0.011 0.000 0.247 313 V C 2.334 178.196 176.094 -0.387 0.000 1.051 313 V CA 1.712 63.893 62.300 -0.198 0.000 1.036 313 V CB -0.515 31.231 31.823 -0.128 0.000 0.654 313 V HN 0.350 nan 8.190 nan 0.000 0.451 314 M N -0.854 118.477 119.600 -0.448 0.000 2.296 314 M HA -0.168 4.319 4.480 0.011 0.000 0.265 314 M C 2.150 178.167 176.300 -0.471 0.000 1.064 314 M CA 1.580 56.551 55.300 -0.548 0.000 1.109 314 M CB -0.441 31.854 32.600 -0.508 0.000 1.396 314 M HN 0.232 nan 8.290 nan 0.000 0.430 315 K N 0.065 120.166 120.400 -0.499 0.000 2.147 315 K HA -0.125 4.202 4.320 0.011 0.000 0.205 315 K C 1.904 178.441 176.600 -0.105 0.000 1.049 315 K CA 0.878 56.910 56.287 -0.425 0.000 0.936 315 K CB 0.027 32.271 32.500 -0.427 0.000 0.722 315 K HN 0.165 nan 8.250 nan 0.000 0.446 316 K N 0.313 120.621 120.400 -0.152 0.000 2.242 316 K HA 0.115 4.442 4.320 0.011 0.000 0.200 316 K C 0.725 177.268 176.600 -0.096 0.000 1.050 316 K CA 0.522 56.763 56.287 -0.077 0.000 0.981 316 K CB 0.304 32.764 32.500 -0.068 0.000 0.795 316 K HN 0.109 nan 8.250 nan 0.000 0.477 317 L N 3.710 124.795 121.223 -0.230 0.000 2.288 317 L HA 0.241 4.588 4.340 0.011 0.000 0.283 317 L C -0.328 176.502 176.870 -0.066 0.000 1.072 317 L CA -0.380 54.395 54.840 -0.108 0.000 0.862 317 L CB 0.462 42.288 42.059 -0.389 0.000 1.245 317 L HN -0.161 nan 8.230 nan 0.000 0.432 318 R N 3.284 123.809 120.500 0.041 0.000 2.360 318 R HA 0.542 4.889 4.340 0.011 0.000 0.318 318 R C -0.945 175.167 176.300 -0.312 0.000 0.950 318 R CA -0.624 55.423 56.100 -0.088 0.000 0.837 318 R CB 2.211 32.519 30.300 0.014 0.000 1.165 318 R HN 0.543 nan 8.270 nan 0.000 0.458 319 H N 1.140 119.951 119.070 -0.433 0.000 3.068 319 H HA 0.091 4.655 4.556 0.012 0.000 0.342 319 H C -0.225 174.949 175.328 -0.257 0.000 1.284 319 H CA -0.306 55.417 56.048 -0.542 0.000 1.181 319 H CB 1.843 30.982 29.762 -1.039 0.000 1.898 319 H HN 0.597 nan 8.280 nan 0.000 0.540 320 E N 1.137 120.937 120.200 -0.667 0.000 2.265 320 E HA -0.089 4.268 4.350 0.011 0.000 0.196 320 E C 0.588 177.129 176.600 -0.099 0.000 0.996 320 E CA 0.655 56.861 56.400 -0.323 0.000 0.832 320 E CB 0.393 29.886 29.700 -0.345 0.000 0.756 320 E HN 0.245 nan 8.360 nan 0.000 0.491 321 K N 0.153 120.624 120.400 0.119 0.000 2.397 321 K HA 0.223 4.550 4.320 0.011 0.000 0.202 321 K C 0.005 176.699 176.600 0.157 0.000 1.022 321 K CA 0.101 56.487 56.287 0.166 0.000 1.141 321 K CB 0.584 33.207 32.500 0.206 0.000 0.857 321 K HN 0.091 nan 8.250 nan 0.000 0.514 322 L N 1.042 122.361 121.223 0.160 0.000 2.329 322 L HA 0.381 4.728 4.340 0.011 0.000 0.279 322 L C 0.182 177.121 176.870 0.115 0.000 1.014 322 L CA -1.283 53.673 54.840 0.194 0.000 0.814 322 L CB 1.976 44.153 42.059 0.197 0.000 1.257 322 L HN -0.329 nan 8.230 nan 0.000 0.424 323 V N 2.355 122.371 119.914 0.170 0.000 2.557 323 V HA -0.097 4.030 4.120 0.011 0.000 0.301 323 V C 0.468 176.545 176.094 -0.028 0.000 1.026 323 V CA 0.262 62.599 62.300 0.062 0.000 1.137 323 V CB 0.711 32.582 31.823 0.081 0.000 0.917 323 V HN 0.812 nan 8.190 nan 0.000 0.484 324 Q N 3.565 123.289 119.800 -0.126 0.000 2.261 324 Q HA 0.438 4.785 4.340 0.011 0.000 0.252 324 Q C -0.618 175.188 176.000 -0.323 0.000 0.915 324 Q CA -0.898 54.797 55.803 -0.180 0.000 0.915 324 Q CB 1.467 30.148 28.738 -0.094 0.000 1.204 324 Q HN 0.693 nan 8.270 nan 0.000 0.421 325 L N 4.475 125.552 121.223 -0.243 0.000 2.380 325 L HA 0.078 4.425 4.340 0.011 0.000 0.273 325 L C -0.699 176.194 176.870 0.038 0.000 1.138 325 L CA 0.499 55.190 54.840 -0.249 0.000 0.832 325 L CB 0.433 42.238 42.059 -0.423 0.000 1.124 325 L HN 0.759 nan 8.230 nan 0.000 0.454 326 Y N 4.019 124.345 120.300 0.043 0.000 2.539 326 Y HA 0.675 5.231 4.550 0.010 0.000 0.284 326 Y C 0.896 176.873 175.900 0.128 0.000 1.134 326 Y CA 0.024 58.165 58.100 0.069 0.000 1.251 326 Y CB -0.270 38.027 38.460 -0.272 0.000 1.260 326 Y HN 0.711 nan 8.280 nan 0.000 0.528 327 A N -0.953 121.954 122.820 0.146 0.000 2.515 327 A HA 0.622 4.948 4.320 0.011 0.000 0.292 327 A C -2.044 175.574 177.584 0.058 0.000 1.065 327 A CA -0.267 51.862 52.037 0.154 0.000 0.641 327 A CB 0.881 19.808 19.000 -0.120 0.000 1.306 327 A HN -0.031 nan 8.150 nan 0.000 0.441 328 V N 0.018 119.998 119.914 0.110 0.000 2.925 328 V HA 0.735 4.862 4.120 0.011 0.000 0.311 328 V C -1.504 174.650 176.094 0.100 0.000 1.104 328 V CA -0.499 61.851 62.300 0.083 0.000 0.954 328 V CB 2.085 33.940 31.823 0.053 0.000 1.022 328 V HN 1.164 nan 8.190 nan 0.000 0.427 329 V N 5.981 125.959 119.914 0.106 0.000 2.293 329 V HA 0.361 4.488 4.120 0.011 0.000 0.275 329 V C 0.784 176.886 176.094 0.012 0.000 1.021 329 V CA 0.373 62.704 62.300 0.052 0.000 0.815 329 V CB 1.208 33.043 31.823 0.020 0.000 1.025 329 V HN 1.045 nan 8.190 nan 0.000 0.448 330 S N 2.446 118.158 115.700 0.019 0.000 2.618 330 S HA 0.318 4.795 4.470 0.011 0.000 0.242 330 S C 0.190 174.779 174.600 -0.018 0.000 0.972 330 S CA -0.465 57.746 58.200 0.017 0.000 1.004 330 S CB -0.110 63.111 63.200 0.036 0.000 0.778 330 S HN 0.671 nan 8.310 nan 0.000 0.459 331 E N 1.892 122.056 120.200 -0.060 0.000 2.222 331 E HA 0.234 4.591 4.350 0.011 0.000 0.267 331 E C -0.689 175.827 176.600 -0.139 0.000 0.884 331 E CA -0.501 55.852 56.400 -0.078 0.000 0.764 331 E CB 1.725 31.386 29.700 -0.064 0.000 1.169 331 E HN 0.574 nan 8.360 nan 0.000 0.413 332 E N 4.133 124.260 120.200 -0.121 0.000 2.652 332 E HA -0.008 4.348 4.350 0.011 0.000 0.255 332 E C -1.822 174.667 176.600 -0.185 0.000 0.952 332 E CA -0.876 55.434 56.400 -0.151 0.000 0.947 332 E CB 0.372 30.010 29.700 -0.104 0.000 0.912 332 E HN 0.087 nan 8.360 nan 0.000 0.489 333 P HA 0.136 nan 4.420 nan 0.000 0.281 333 P C -0.412 176.603 177.300 -0.474 0.000 1.252 333 P CA -0.456 62.459 63.100 -0.308 0.000 0.778 333 P CB 0.591 32.136 31.700 -0.259 0.000 0.895 334 I N 3.789 124.178 120.570 -0.301 0.000 2.710 334 I HA 0.026 4.202 4.170 0.011 0.000 0.286 334 I C 0.335 176.443 176.117 -0.016 0.000 1.181 334 I CA 0.190 61.385 61.300 -0.176 0.000 1.430 334 I CB -1.156 36.792 38.000 -0.087 0.000 1.367 334 I HN 0.319 nan 8.210 nan 0.000 0.577 335 Y N 5.665 126.022 120.300 0.094 0.000 2.425 335 Y HA 0.550 5.108 4.550 0.014 0.000 0.344 335 Y C 0.231 176.217 175.900 0.143 0.000 0.969 335 Y CA -1.491 56.681 58.100 0.120 0.000 1.052 335 Y CB 1.639 40.122 38.460 0.038 0.000 1.215 335 Y HN 0.316 nan 8.280 nan 0.000 0.451 336 I N 3.721 124.482 120.570 0.319 0.000 2.362 336 I HA 0.399 4.576 4.170 0.011 0.000 0.289 336 I C -0.812 175.325 176.117 0.035 0.000 0.994 336 I CA -0.958 60.404 61.300 0.103 0.000 1.158 336 I CB 1.379 39.364 38.000 -0.026 0.000 1.315 336 I HN 0.180 nan 8.210 nan 0.000 0.451 337 V N 7.528 127.424 119.914 -0.031 0.000 2.370 337 V HA 0.496 4.623 4.120 0.011 0.000 0.279 337 V C 0.166 176.192 176.094 -0.113 0.000 1.029 337 V CA -0.415 61.838 62.300 -0.078 0.000 0.870 337 V CB 1.132 32.828 31.823 -0.211 0.000 0.984 337 V HN 0.596 nan 8.190 nan 0.000 0.451 338 I N 0.557 121.049 120.570 -0.131 0.000 3.145 338 I HA 0.658 4.834 4.170 0.011 0.000 0.313 338 I C -0.056 175.803 176.117 -0.430 0.000 1.122 338 I CA -1.088 60.003 61.300 -0.348 0.000 0.987 338 I CB 2.148 40.029 38.000 -0.198 0.000 1.236 338 I HN 0.583 nan 8.210 nan 0.000 0.453 339 E N 1.940 121.739 120.200 -0.668 0.000 2.480 339 E HA -0.066 4.291 4.350 0.011 0.000 0.258 339 E C -1.575 175.035 176.600 0.017 0.000 0.984 339 E CA -0.097 56.105 56.400 -0.330 0.000 0.930 339 E CB 0.473 30.026 29.700 -0.244 0.000 0.936 339 E HN 0.531 nan 8.360 nan 0.000 0.466 340 Y N 6.013 126.354 120.300 0.068 0.000 2.359 340 Y HA 0.156 4.712 4.550 0.010 0.000 0.334 340 Y C -0.583 175.343 175.900 0.044 0.000 1.058 340 Y CA -0.575 57.565 58.100 0.067 0.000 1.244 340 Y CB 0.588 39.116 38.460 0.113 0.000 1.187 340 Y HN 0.425 nan 8.280 nan 0.000 0.510 341 M N 6.409 125.644 119.600 -0.608 0.000 2.047 341 M HA 0.150 4.636 4.480 0.011 0.000 0.342 341 M C 1.104 176.939 176.300 -0.775 0.000 1.058 341 M CA -0.277 54.712 55.300 -0.517 0.000 0.991 341 M CB 1.011 33.446 32.600 -0.275 0.000 1.474 341 M HN 0.853 nan 8.290 nan 0.000 0.419 342 S N 2.063 117.396 115.700 -0.611 0.000 2.423 342 S HA -0.086 4.391 4.470 0.011 0.000 0.231 342 S C 1.331 175.826 174.600 -0.175 0.000 1.014 342 S CA 0.984 58.945 58.200 -0.400 0.000 0.965 342 S CB 0.050 63.230 63.200 -0.033 0.000 0.785 342 S HN 0.522 nan 8.310 nan 0.000 0.495 343 K N 1.389 121.685 120.400 -0.174 0.000 2.374 343 K HA 0.447 4.774 4.320 0.011 0.000 0.196 343 K C 1.195 177.764 176.600 -0.052 0.000 1.023 343 K CA 0.372 56.614 56.287 -0.075 0.000 1.103 343 K CB 0.050 32.445 32.500 -0.174 0.000 0.848 343 K HN 0.563 nan 8.250 nan 0.000 0.528 344 G N 0.334 109.063 108.800 -0.119 0.000 2.642 344 G HA2 -0.286 3.681 3.960 0.011 0.000 0.231 344 G HA3 -0.286 3.681 3.960 0.011 0.000 0.231 344 G C -0.309 174.556 174.900 -0.058 0.000 1.338 344 G CA -0.220 44.839 45.100 -0.068 0.000 0.883 344 G HN 0.404 nan 8.290 nan 0.000 0.570 345 S N -0.435 115.255 115.700 -0.016 0.000 2.564 345 S HA 0.382 4.859 4.470 0.011 0.000 0.278 345 S C 1.639 176.258 174.600 0.032 0.000 1.333 345 S CA 0.459 58.652 58.200 -0.011 0.000 1.048 345 S CB 1.434 64.631 63.200 -0.006 0.000 0.900 345 S HN 2.020 nan 8.310 nan 0.000 0.505 346 L N 3.869 125.098 121.223 0.010 0.000 2.043 346 L HA -0.044 4.303 4.340 0.011 0.000 0.212 346 L C 2.074 179.021 176.870 0.129 0.000 1.075 346 L CA 1.869 56.747 54.840 0.063 0.000 0.752 346 L CB -1.137 40.935 42.059 0.023 0.000 0.891 346 L HN 0.859 nan 8.230 nan 0.000 0.432 347 L N -0.252 121.018 121.223 0.078 0.000 1.989 347 L HA -0.243 4.104 4.340 0.011 0.000 0.211 347 L C 2.110 179.030 176.870 0.082 0.000 1.071 347 L CA 2.156 57.042 54.840 0.077 0.000 0.749 347 L CB -1.153 40.937 42.059 0.050 0.000 0.890 347 L HN 0.347 nan 8.230 nan 0.000 0.431 348 D N -1.168 119.280 120.400 0.080 0.000 2.144 348 D HA -0.226 4.421 4.640 0.011 0.000 0.199 348 D C 2.047 178.404 176.300 0.095 0.000 0.984 348 D CA 1.358 55.400 54.000 0.070 0.000 0.834 348 D CB -0.320 40.516 40.800 0.060 0.000 0.955 348 D HN 0.402 nan 8.370 nan 0.000 0.465 349 F N 1.011 120.955 119.950 -0.009 0.000 2.102 349 F HA -0.174 4.359 4.527 0.009 0.000 0.298 349 F C 1.987 177.782 175.800 -0.008 0.000 1.105 349 F CA 0.833 58.829 58.000 -0.007 0.000 1.239 349 F CB -0.098 38.898 39.000 -0.006 0.000 0.991 349 F HN -0.127 nan 8.300 nan 0.000 0.474 350 L N 0.571 121.854 121.223 0.101 0.000 2.083 350 L HA -0.171 4.176 4.340 0.011 0.000 0.209 350 L C 2.104 178.930 176.870 -0.074 0.000 1.083 350 L CA 1.750 56.592 54.840 0.003 0.000 0.752 350 L CB -1.065 41.035 42.059 0.070 0.000 0.899 350 L HN 0.137 nan 8.230 nan 0.000 0.433 351 K N -1.171 119.202 120.400 -0.046 0.000 2.426 351 K HA 0.141 4.468 4.320 0.011 0.000 0.193 351 K C 1.127 177.672 176.600 -0.091 0.000 1.028 351 K CA 0.279 56.535 56.287 -0.053 0.000 1.047 351 K CB 0.152 32.644 32.500 -0.013 0.000 0.821 351 K HN 0.334 nan 8.250 nan 0.000 0.513 352 G N 0.736 109.455 108.800 -0.134 0.000 2.525 352 G HA2 -0.031 3.936 3.960 0.011 0.000 0.287 352 G HA3 -0.031 3.936 3.960 0.011 0.000 0.287 352 G C 0.405 175.172 174.900 -0.222 0.000 1.350 352 G CA -0.363 44.647 45.100 -0.150 0.000 1.039 352 G HN 0.066 nan 8.290 nan 0.000 0.513 353 E N -0.838 119.243 120.200 -0.198 0.000 2.085 353 E HA -0.180 4.177 4.350 0.011 0.000 0.194 353 E C 2.582 178.949 176.600 -0.389 0.000 0.994 353 E CA 1.162 57.411 56.400 -0.251 0.000 0.801 353 E CB -0.099 29.535 29.700 -0.109 0.000 0.743 353 E HN 0.375 nan 8.360 nan 0.000 0.453 354 M N -0.186 119.218 119.600 -0.328 0.000 2.144 354 M HA -0.114 4.373 4.480 0.011 0.000 0.260 354 M C 2.432 178.486 176.300 -0.410 0.000 1.067 354 M CA 1.547 56.647 55.300 -0.333 0.000 1.095 354 M CB -1.482 30.734 32.600 -0.641 0.000 1.365 354 M HN 0.217 nan 8.290 nan 0.000 0.406 355 G N 1.850 110.358 108.800 -0.487 0.000 2.422 355 G HA2 -0.239 3.728 3.960 0.011 0.000 0.218 355 G HA3 -0.239 3.728 3.960 0.011 0.000 0.218 355 G C 1.598 176.358 174.900 -0.233 0.000 1.146 355 G CA 1.091 46.005 45.100 -0.310 0.000 0.769 355 G HN 0.657 nan 8.290 nan 0.000 0.547 356 K N -0.228 119.955 120.400 -0.362 0.000 2.362 356 K HA -0.058 4.269 4.320 0.011 0.000 0.200 356 K C 1.614 178.039 176.600 -0.291 0.000 1.046 356 K CA 0.951 57.027 56.287 -0.351 0.000 0.952 356 K CB -0.412 31.824 32.500 -0.441 0.000 0.753 356 K HN 0.513 nan 8.250 nan 0.000 0.466 357 Y N 1.559 121.831 120.300 -0.046 0.000 2.500 357 Y HA 0.215 4.771 4.550 0.011 0.000 0.270 357 Y C 0.884 176.785 175.900 0.002 0.000 1.134 357 Y CA -0.843 57.246 58.100 -0.020 0.000 1.293 357 Y CB 0.226 38.673 38.460 -0.022 0.000 1.063 357 Y HN -0.154 nan 8.280 nan 0.000 0.534 358 L N 1.938 123.222 121.223 0.102 0.000 2.426 358 L HA 0.182 4.529 4.340 0.011 0.000 0.271 358 L C 0.287 177.208 176.870 0.086 0.000 1.169 358 L CA -0.092 54.806 54.840 0.097 0.000 0.836 358 L CB 0.302 42.413 42.059 0.086 0.000 1.112 358 L HN 0.109 nan 8.230 nan 0.000 0.465 359 R N 1.444 122.000 120.500 0.093 0.000 2.960 359 R HA 0.359 4.706 4.340 0.011 0.000 0.249 359 R C 0.941 177.296 176.300 0.093 0.000 1.192 359 R CA -0.985 55.178 56.100 0.106 0.000 1.035 359 R CB 0.705 31.081 30.300 0.127 0.000 1.234 359 R HN 0.556 nan 8.270 nan 0.000 0.493 360 L N 1.588 122.880 121.223 0.116 0.000 2.013 360 L HA -0.151 4.195 4.340 0.011 0.000 0.212 360 L C -0.765 176.164 176.870 0.099 0.000 1.073 360 L CA 2.295 57.184 54.840 0.082 0.000 0.753 360 L CB -1.138 40.947 42.059 0.043 0.000 0.890 360 L HN 0.350 nan 8.230 nan 0.000 0.432 361 P HA -0.178 nan 4.420 nan 0.000 0.216 361 P C 1.430 178.761 177.300 0.052 0.000 1.150 361 P CA 1.335 64.376 63.100 -0.098 0.000 0.837 361 P CB 0.054 31.502 31.700 -0.421 0.000 0.786 362 Q N -0.916 118.908 119.800 0.039 0.000 2.079 362 Q HA -0.062 4.285 4.340 0.011 0.000 0.200 362 Q C 2.173 178.219 176.000 0.077 0.000 0.974 362 Q CA 1.074 56.915 55.803 0.064 0.000 0.840 362 Q CB -0.642 28.142 28.738 0.076 0.000 0.898 362 Q HN 0.248 nan 8.270 nan 0.000 0.430 363 L N -0.275 120.992 121.223 0.072 0.000 2.083 363 L HA -0.167 4.180 4.340 0.011 0.000 0.209 363 L C 2.251 179.140 176.870 0.032 0.000 1.083 363 L CA 0.690 55.562 54.840 0.053 0.000 0.752 363 L CB -0.381 41.701 42.059 0.037 0.000 0.899 363 L HN 0.104 nan 8.230 nan 0.000 0.433 364 V N -0.013 119.926 119.914 0.042 0.000 2.427 364 V HA -0.295 3.832 4.120 0.011 0.000 0.248 364 V C 2.137 178.268 176.094 0.061 0.000 1.051 364 V CA 2.089 64.390 62.300 0.002 0.000 1.048 364 V CB -0.440 31.359 31.823 -0.041 0.000 0.666 364 V HN 0.506 nan 8.190 nan 0.000 0.456 365 D N -0.356 120.102 120.400 0.096 0.000 2.144 365 D HA -0.199 4.447 4.640 0.011 0.000 0.200 365 D C 2.155 178.498 176.300 0.072 0.000 0.978 365 D CA 1.497 55.550 54.000 0.087 0.000 0.833 365 D CB -0.114 40.733 40.800 0.078 0.000 0.961 365 D HN 0.365 nan 8.370 nan 0.000 0.470 366 M N 0.181 119.819 119.600 0.063 0.000 2.086 366 M HA -0.112 4.375 4.480 0.011 0.000 0.261 366 M C 2.387 178.733 176.300 0.078 0.000 1.067 366 M CA 1.642 56.974 55.300 0.054 0.000 1.116 366 M CB -0.288 32.339 32.600 0.045 0.000 1.348 366 M HN 0.139 nan 8.290 nan 0.000 0.407 367 A N 0.412 123.281 122.820 0.082 0.000 1.908 367 A HA -0.122 4.205 4.320 0.011 0.000 0.218 367 A C 2.377 180.114 177.584 0.255 0.000 1.181 367 A CA 2.081 54.209 52.037 0.153 0.000 0.627 367 A CB -1.049 17.999 19.000 0.081 0.000 0.818 367 A HN 0.519 nan 8.150 nan 0.000 0.445 368 A N -0.778 122.139 122.820 0.163 0.000 1.933 368 A HA -0.204 4.123 4.320 0.011 0.000 0.218 368 A C 2.120 179.770 177.584 0.111 0.000 1.175 368 A CA 1.632 53.752 52.037 0.138 0.000 0.628 368 A CB -0.550 18.510 19.000 0.099 0.000 0.814 368 A HN 0.677 nan 8.150 nan 0.000 0.444 369 Q N -0.488 119.370 119.800 0.097 0.000 2.050 369 Q HA -0.122 4.225 4.340 0.011 0.000 0.202 369 Q C 2.044 178.090 176.000 0.078 0.000 0.980 369 Q CA 1.609 57.459 55.803 0.077 0.000 0.840 369 Q CB -0.366 28.404 28.738 0.054 0.000 0.898 369 Q HN 0.752 nan 8.270 nan 0.000 0.424 370 I N 0.810 121.446 120.570 0.109 0.000 2.179 370 I HA -0.269 3.908 4.170 0.011 0.000 0.242 370 I C 2.469 178.604 176.117 0.029 0.000 1.088 370 I CA 1.006 62.371 61.300 0.107 0.000 1.357 370 I CB -0.469 37.666 38.000 0.224 0.000 1.051 370 I HN 0.145 nan 8.210 nan 0.000 0.409 371 A N -0.148 122.710 122.820 0.063 0.000 1.978 371 A HA -0.255 4.072 4.320 0.011 0.000 0.220 371 A C 2.494 180.012 177.584 -0.111 0.000 1.170 371 A CA 2.256 54.200 52.037 -0.155 0.000 0.636 371 A CB -0.785 18.151 19.000 -0.106 0.000 0.810 371 A HN 0.428 nan 8.150 nan 0.000 0.448 372 S N -0.588 115.101 115.700 -0.018 0.000 2.356 372 S HA -0.021 4.456 4.470 0.011 0.000 0.223 372 S C 2.084 176.623 174.600 -0.101 0.000 1.032 372 S CA 1.765 59.969 58.200 0.008 0.000 1.005 372 S CB -0.748 62.516 63.200 0.106 0.000 0.867 372 S HN 0.683 nan 8.310 nan 0.000 0.449 373 G N 1.638 110.382 108.800 -0.093 0.000 2.446 373 G HA2 -0.176 3.790 3.960 0.011 0.000 0.217 373 G HA3 -0.176 3.790 3.960 0.011 0.000 0.217 373 G C 1.455 176.208 174.900 -0.246 0.000 1.168 373 G CA 1.109 46.101 45.100 -0.180 0.000 0.771 373 G HN 0.451 nan 8.290 nan 0.000 0.551 374 M N 1.063 120.430 119.600 -0.388 0.000 2.394 374 M HA 0.155 4.642 4.480 0.011 0.000 0.264 374 M C 2.874 178.830 176.300 -0.572 0.000 1.073 374 M CA 0.844 55.703 55.300 -0.734 0.000 1.111 374 M CB -0.950 30.665 32.600 -1.641 0.000 1.401 374 M HN 0.329 nan 8.290 nan 0.000 0.448 375 A N -0.977 121.673 122.820 -0.283 0.000 1.968 375 A HA -0.186 4.140 4.320 0.011 0.000 0.217 375 A C 2.103 179.662 177.584 -0.041 0.000 1.169 375 A CA 0.987 53.001 52.037 -0.038 0.000 0.638 375 A CB -0.919 18.100 19.000 0.031 0.000 0.812 375 A HN 0.481 nan 8.150 nan 0.000 0.446 376 Y N 0.669 120.811 120.300 -0.263 0.000 2.145 376 Y HA -0.178 4.380 4.550 0.013 0.000 0.286 376 Y C 2.277 178.091 175.900 -0.143 0.000 1.145 376 Y CA 1.958 59.903 58.100 -0.258 0.000 1.148 376 Y CB -0.416 37.684 38.460 -0.600 0.000 0.981 376 Y HN 0.052 nan 8.280 nan 0.000 0.507 377 V N 0.995 120.812 119.914 -0.161 0.000 2.324 377 V HA -0.356 3.771 4.120 0.011 0.000 0.250 377 V C 2.399 178.450 176.094 -0.072 0.000 1.060 377 V CA 2.367 64.588 62.300 -0.131 0.000 1.042 377 V CB -0.802 31.009 31.823 -0.020 0.000 0.650 377 V HN 0.547 nan 8.190 nan 0.000 0.450 378 E N 0.113 120.292 120.200 -0.035 0.000 2.058 378 E HA -0.261 4.095 4.350 0.011 0.000 0.194 378 E C 2.467 179.072 176.600 0.008 0.000 0.997 378 E CA 1.511 57.951 56.400 0.067 0.000 0.801 378 E CB -0.102 29.703 29.700 0.174 0.000 0.746 378 E HN 0.523 nan 8.360 nan 0.000 0.450 379 R N -0.495 119.968 120.500 -0.061 0.000 2.096 379 R HA -0.061 4.286 4.340 0.011 0.000 0.235 379 R C 2.043 178.280 176.300 -0.105 0.000 1.127 379 R CA 1.232 57.289 56.100 -0.072 0.000 0.968 379 R CB -0.117 30.134 30.300 -0.082 0.000 0.861 379 R HN 0.321 nan 8.270 nan 0.000 0.440 380 M N 0.610 120.088 119.600 -0.203 0.000 2.618 380 M HA 0.001 4.488 4.480 0.011 0.000 0.240 380 M C 0.177 176.538 176.300 0.101 0.000 1.123 380 M CA 0.348 55.578 55.300 -0.116 0.000 1.060 380 M CB -1.134 31.274 32.600 -0.320 0.000 1.535 380 M HN 0.115 nan 8.290 nan 0.000 0.507 381 N N 0.331 119.061 118.700 0.050 0.000 2.735 381 N HA -0.233 4.514 4.740 0.011 0.000 0.248 381 N C -1.385 174.124 175.510 -0.001 0.000 1.083 381 N CA 0.538 53.602 53.050 0.025 0.000 0.703 381 N CB -1.398 37.072 38.487 -0.028 0.000 1.005 381 N HN 0.390 nan 8.380 nan 0.000 0.550 382 Y N -1.333 118.949 120.300 -0.030 0.000 2.534 382 Y HA 0.675 5.233 4.550 0.012 0.000 0.329 382 Y C 0.430 176.361 175.900 0.053 0.000 1.154 382 Y CA -0.812 57.289 58.100 0.003 0.000 1.192 382 Y CB 1.636 40.093 38.460 -0.005 0.000 1.275 382 Y HN -0.057 nan 8.280 nan 0.000 0.491 383 V N 2.075 122.122 119.914 0.221 0.000 2.735 383 V HA 0.235 4.362 4.120 0.011 0.000 0.310 383 V C -0.128 176.102 176.094 0.227 0.000 1.061 383 V CA -0.250 62.179 62.300 0.215 0.000 0.913 383 V CB 1.631 33.556 31.823 0.170 0.000 1.005 383 V HN 1.005 nan 8.190 nan 0.000 0.428 384 H N 5.065 124.217 119.070 0.137 0.000 2.388 384 H HA 0.176 4.738 4.556 0.011 0.000 0.304 384 H C 1.392 176.743 175.328 0.038 0.000 1.049 384 H CA 1.566 57.668 56.048 0.089 0.000 1.371 384 H CB 0.487 30.274 29.762 0.042 0.000 1.436 384 H HN 0.826 nan 8.280 nan 0.000 0.544 385 R N -0.486 120.176 120.500 0.269 0.000 3.922 385 R HA -0.160 4.187 4.340 0.011 0.000 0.447 385 R C -0.410 176.032 176.300 0.236 0.000 1.035 385 R CA 1.206 57.401 56.100 0.159 0.000 1.289 385 R CB -1.581 28.564 30.300 -0.258 0.000 1.906 385 R HN 0.271 nan 8.270 nan 0.000 0.540 386 D N 0.114 120.769 120.400 0.425 0.000 2.837 386 D HA 0.163 4.810 4.640 0.011 0.000 0.340 386 D C -1.081 175.397 176.300 0.297 0.000 1.451 386 D CA -0.433 53.757 54.000 0.315 0.000 0.798 386 D CB 0.424 41.316 40.800 0.153 0.000 1.169 386 D HN 0.054 nan 8.370 nan 0.000 0.449 387 L N 2.333 123.685 121.223 0.216 0.000 2.319 387 L HA 0.551 4.898 4.340 0.011 0.000 0.280 387 L C -0.105 176.843 176.870 0.129 0.000 1.099 387 L CA 0.409 55.243 54.840 -0.010 0.000 0.828 387 L CB 0.106 42.169 42.059 0.007 0.000 1.150 387 L HN 0.278 nan 8.230 nan 0.000 0.442 388 R N 3.391 123.926 120.500 0.059 0.000 3.012 388 R HA 0.531 4.878 4.340 0.011 0.000 0.287 388 R C -0.251 176.071 176.300 0.036 0.000 0.990 388 R CA -0.245 55.925 56.100 0.116 0.000 0.839 388 R CB -0.063 30.254 30.300 0.030 0.000 1.317 388 R HN 0.387 nan 8.270 nan 0.000 0.518 389 A N 0.933 123.800 122.820 0.078 0.000 1.978 389 A HA -0.025 4.301 4.320 0.011 0.000 0.220 389 A C 2.117 179.703 177.584 0.003 0.000 1.170 389 A CA 2.064 54.129 52.037 0.047 0.000 0.636 389 A CB -0.991 18.061 19.000 0.086 0.000 0.810 389 A HN 0.897 nan 8.150 nan 0.000 0.448 390 A N -0.480 122.320 122.820 -0.035 0.000 2.121 390 A HA -0.084 4.243 4.320 0.011 0.000 0.218 390 A C 1.366 178.913 177.584 -0.061 0.000 1.154 390 A CA 1.383 53.385 52.037 -0.059 0.000 0.679 390 A CB -0.302 18.628 19.000 -0.117 0.000 0.795 390 A HN 0.478 nan 8.150 nan 0.000 0.458 391 N N -0.102 118.558 118.700 -0.066 0.000 2.275 391 N HA 0.225 4.972 4.740 0.011 0.000 0.236 391 N C -0.764 174.688 175.510 -0.096 0.000 1.154 391 N CA 0.061 53.067 53.050 -0.074 0.000 0.866 391 N CB 0.623 39.077 38.487 -0.054 0.000 1.093 391 N HN 0.226 nan 8.380 nan 0.000 0.515 392 I N 1.489 122.017 120.570 -0.070 0.000 2.404 392 I HA 0.373 4.550 4.170 0.011 0.000 0.293 392 I C 0.197 176.272 176.117 -0.069 0.000 0.992 392 I CA -0.591 60.667 61.300 -0.070 0.000 1.149 392 I CB 1.600 39.574 38.000 -0.043 0.000 1.315 392 I HN -0.208 nan 8.210 nan 0.000 0.446 393 L N 5.876 127.051 121.223 -0.081 0.000 2.331 393 L HA 0.650 4.996 4.340 0.011 0.000 0.275 393 L C -0.368 176.418 176.870 -0.141 0.000 1.022 393 L CA -0.982 53.796 54.840 -0.103 0.000 0.812 393 L CB 2.158 44.157 42.059 -0.100 0.000 1.257 393 L HN 0.197 nan 8.230 nan 0.000 0.435 394 V N 1.124 120.917 119.914 -0.201 0.000 2.581 394 V HA 0.707 4.834 4.120 0.011 0.000 0.303 394 V C 0.513 176.445 176.094 -0.269 0.000 1.041 394 V CA -0.334 61.790 62.300 -0.294 0.000 0.907 394 V CB 1.538 33.028 31.823 -0.554 0.000 0.994 394 V HN 0.941 nan 8.190 nan 0.000 0.442 395 G N 2.243 110.908 108.800 -0.225 0.000 3.008 395 G HA2 0.562 4.529 3.960 0.011 0.000 0.181 395 G HA3 0.562 4.529 3.960 0.011 0.000 0.181 395 G C -0.723 174.095 174.900 -0.136 0.000 1.309 395 G CA -0.422 44.578 45.100 -0.166 0.000 1.009 395 G HN 0.576 nan 8.290 nan 0.000 0.584 396 E N 0.284 120.445 120.200 -0.065 0.000 2.373 396 E HA 0.249 4.606 4.350 0.011 0.000 0.263 396 E C 0.053 176.638 176.600 -0.026 0.000 1.073 396 E CA -0.019 56.366 56.400 -0.025 0.000 0.894 396 E CB 0.318 30.024 29.700 0.011 0.000 1.008 396 E HN 0.379 nan 8.360 nan 0.000 0.420 397 N N 3.048 121.748 118.700 0.000 0.000 2.740 397 N HA -0.209 4.538 4.740 0.011 0.000 0.248 397 N C -0.611 174.895 175.510 -0.008 0.000 1.062 397 N CA 0.653 53.710 53.050 0.011 0.000 0.704 397 N CB -0.804 37.690 38.487 0.011 0.000 0.968 397 N HN 0.487 nan 8.380 nan 0.000 0.547 398 L N -3.202 117.996 121.223 -0.042 0.000 4.040 398 L HA -0.220 4.127 4.340 0.011 0.000 0.410 398 L C -0.104 176.719 176.870 -0.079 0.000 1.187 398 L CA 0.575 55.372 54.840 -0.071 0.000 0.956 398 L CB -2.033 40.040 42.059 0.022 0.000 2.022 398 L HN 0.228 nan 8.230 nan 0.000 0.897 399 V N -0.488 119.373 119.914 -0.087 0.000 2.508 399 V HA 0.181 4.308 4.120 0.011 0.000 0.281 399 V C 0.888 176.924 176.094 -0.097 0.000 1.041 399 V CA -0.225 62.035 62.300 -0.067 0.000 1.016 399 V CB 1.231 33.023 31.823 -0.051 0.000 0.984 399 V HN 0.456 nan 8.190 nan 0.000 0.478 400 C N 5.961 125.225 119.300 -0.060 0.000 2.417 400 C HA 0.675 5.141 4.460 0.011 0.000 0.324 400 C C 0.042 175.015 174.990 -0.028 0.000 1.240 400 C CA -1.161 57.820 59.018 -0.061 0.000 1.632 400 C CB 0.984 28.701 27.740 -0.038 0.000 2.241 400 C HN 0.887 nan 8.230 nan 0.000 0.499 401 K N 1.938 122.318 120.400 -0.035 0.000 2.464 401 K HA 0.562 4.889 4.320 0.011 0.000 0.253 401 K C -1.255 175.335 176.600 -0.016 0.000 0.933 401 K CA -0.651 55.634 56.287 -0.003 0.000 0.801 401 K CB 2.081 34.584 32.500 0.004 0.000 1.271 401 K HN 0.385 nan 8.250 nan 0.000 0.430 402 V N 2.119 122.033 119.914 0.000 0.000 2.585 402 V HA 0.306 4.433 4.120 0.011 0.000 0.296 402 V C 0.293 176.326 176.094 -0.101 0.000 1.035 402 V CA 0.154 62.400 62.300 -0.090 0.000 1.084 402 V CB 0.759 32.519 31.823 -0.106 0.000 0.953 402 V HN 0.955 nan 8.190 nan 0.000 0.483 403 A N 3.344 126.013 122.820 -0.252 0.000 2.475 403 A HA 0.739 5.066 4.320 0.011 0.000 0.281 403 A C -0.028 177.293 177.584 -0.438 0.000 1.263 403 A CA -0.361 51.526 52.037 -0.250 0.000 0.776 403 A CB 0.953 19.900 19.000 -0.088 0.000 1.347 403 A HN 0.846 nan 8.150 nan 0.000 0.443 404 D N -1.581 118.669 120.400 -0.250 0.000 3.357 404 D HA -0.143 4.504 4.640 0.011 0.000 0.238 404 D C -0.694 175.387 176.300 -0.366 0.000 1.126 404 D CA 0.674 54.562 54.000 -0.186 0.000 0.984 404 D CB -1.245 39.493 40.800 -0.102 0.000 0.925 404 D HN 0.425 nan 8.370 nan 0.000 0.414 405 F N 0.066 119.927 119.950 -0.148 0.000 2.660 405 F HA 0.321 4.854 4.527 0.010 0.000 0.302 405 F C 2.347 177.994 175.800 -0.256 0.000 1.103 405 F CA 0.155 57.999 58.000 -0.260 0.000 1.340 405 F CB 0.444 39.334 39.000 -0.184 0.000 1.048 405 F HN 0.349 nan 8.300 nan 0.000 0.551 406 G N 0.617 109.352 108.800 -0.108 0.000 2.469 406 G HA2 -0.232 3.734 3.960 0.011 0.000 0.220 406 G HA3 -0.232 3.734 3.960 0.011 0.000 0.220 406 G C 1.530 176.358 174.900 -0.120 0.000 1.136 406 G CA 0.795 45.819 45.100 -0.126 0.000 0.759 406 G HN 0.403 nan 8.290 nan 0.000 0.562 407 L N 0.660 121.792 121.223 -0.153 0.000 2.592 407 L HA 0.353 4.700 4.340 0.011 0.000 0.227 407 L C 1.691 178.478 176.870 -0.138 0.000 1.127 407 L CA -0.371 54.391 54.840 -0.129 0.000 0.884 407 L CB -0.112 41.889 42.059 -0.097 0.000 1.065 407 L HN 0.228 nan 8.230 nan 0.000 0.457 408 A N 1.137 123.883 122.820 -0.123 0.000 2.445 408 A HA 0.511 4.838 4.320 0.011 0.000 0.242 408 A C 0.047 177.677 177.584 0.077 0.000 1.075 408 A CA 0.084 52.119 52.037 -0.003 0.000 0.777 408 A CB 0.274 19.343 19.000 0.115 0.000 1.013 408 A HN 0.207 nan 8.150 nan 0.000 0.493 409 R N 0.784 121.353 120.500 0.115 0.000 2.698 409 R HA 0.361 4.708 4.340 0.011 0.000 0.275 409 R C -1.538 174.628 176.300 -0.224 0.000 1.001 409 R CA -0.972 55.128 56.100 0.000 0.000 0.896 409 R CB 1.418 31.680 30.300 -0.062 0.000 1.218 409 R HN 0.652 nan 8.270 nan 0.000 0.462 410 L N 2.843 123.736 121.223 -0.550 0.000 2.410 410 L HA 0.324 4.671 4.340 0.011 0.000 0.273 410 L C -0.239 176.395 176.870 -0.393 0.000 1.144 410 L CA 0.234 54.523 54.840 -0.918 0.000 0.863 410 L CB 0.244 41.850 42.059 -0.755 0.000 1.140 410 L HN 0.508 nan 8.230 nan 0.000 0.463 411 I N 5.420 125.809 120.570 -0.303 0.000 2.416 411 I HA 0.209 4.386 4.170 0.011 0.000 0.288 411 I C 0.042 176.093 176.117 -0.110 0.000 1.051 411 I CA -0.130 61.089 61.300 -0.136 0.000 1.375 411 I CB 0.451 38.412 38.000 -0.065 0.000 1.407 411 I HN 0.567 nan 8.210 nan 0.000 0.516 412 E N 5.176 125.332 120.200 -0.072 0.000 2.199 412 E HA 0.246 4.603 4.350 0.011 0.000 0.269 412 E C -0.733 175.850 176.600 -0.028 0.000 0.899 412 E CA -0.573 55.796 56.400 -0.051 0.000 0.772 412 E CB 1.541 31.213 29.700 -0.047 0.000 1.155 412 E HN 0.506 nan 8.360 nan 0.000 0.408 413 D N 2.042 122.429 120.400 -0.022 0.000 2.870 413 D HA -0.205 4.442 4.640 0.011 0.000 0.228 413 D C -0.053 176.242 176.300 -0.008 0.000 1.147 413 D CA 1.043 55.035 54.000 -0.013 0.000 0.757 413 D CB -1.151 39.643 40.800 -0.010 0.000 1.091 413 D HN 0.657 nan 8.370 nan 0.000 0.429 414 N N -1.736 116.959 118.700 -0.009 0.000 2.955 414 N HA -0.259 4.488 4.740 0.011 0.000 0.230 414 N C 0.393 175.909 175.510 0.010 0.000 0.891 414 N CA 2.021 55.071 53.050 -0.001 0.000 1.002 414 N CB -0.556 37.930 38.487 -0.002 0.000 1.063 414 N HN 0.787 nan 8.380 nan 0.000 0.601 418 A N 3.366 126.342 122.820 0.260 0.000 2.407 418 A HA 0.662 4.989 4.320 0.011 0.000 0.248 418 A C 0.777 178.477 177.584 0.192 0.000 1.082 418 A CA -0.531 51.669 52.037 0.272 0.000 0.785 418 A CB 0.219 19.529 19.000 0.516 0.000 1.020 418 A HN 0.909 nan 8.150 nan 0.000 0.489 419 R N 2.015 122.603 120.500 0.146 0.000 2.679 419 R HA 0.277 4.623 4.340 0.011 0.000 0.269 419 R C -0.607 175.751 176.300 0.095 0.000 1.076 419 R CA -0.689 55.468 56.100 0.095 0.000 1.160 419 R CB 0.332 30.667 30.300 0.058 0.000 1.054 419 R HN 0.663 nan 8.270 nan 0.000 0.507 420 Q N 0.353 120.192 119.800 0.066 0.000 2.349 420 Q HA 0.119 4.466 4.340 0.011 0.000 0.287 420 Q C 1.048 177.069 176.000 0.036 0.000 1.044 420 Q CA 1.040 56.876 55.803 0.054 0.000 0.918 420 Q CB 0.506 29.267 28.738 0.038 0.000 1.242 420 Q HN 1.058 nan 8.270 nan 0.000 0.405 421 G N 0.379 109.195 108.800 0.027 0.000 2.179 421 G HA2 -0.285 3.681 3.960 0.011 0.000 0.260 421 G HA3 -0.285 3.681 3.960 0.011 0.000 0.260 421 G C 0.326 175.204 174.900 -0.036 0.000 0.977 421 G CA 0.119 45.218 45.100 -0.001 0.000 0.641 421 G HN 1.011 nan 8.290 nan 0.000 0.533 422 A N 0.114 122.918 122.820 -0.027 0.000 2.409 422 A HA 0.659 4.986 4.320 0.011 0.000 0.262 422 A C 0.407 177.820 177.584 -0.285 0.000 1.113 422 A CA 0.491 52.428 52.037 -0.166 0.000 0.790 422 A CB 0.414 19.389 19.000 -0.042 0.000 1.046 422 A HN 0.410 nan 8.150 nan 0.000 0.496 423 K N 1.184 121.277 120.400 -0.512 0.000 2.270 423 K HA 0.656 4.983 4.320 0.011 0.000 0.255 423 K C -1.606 174.595 176.600 -0.664 0.000 0.936 423 K CA -0.104 55.955 56.287 -0.379 0.000 0.809 423 K CB 1.669 34.068 32.500 -0.169 0.000 1.131 423 K HN 0.609 nan 8.250 nan 0.000 0.427 424 F N 1.964 121.976 119.950 0.102 0.000 2.588 424 F HA 0.368 4.902 4.527 0.011 0.000 0.314 424 F C -1.922 173.956 175.800 0.131 0.000 1.069 424 F CA -2.334 55.748 58.000 0.138 0.000 0.931 424 F CB 1.372 40.513 39.000 0.236 0.000 1.260 424 F HN 0.338 nan 8.300 nan 0.000 0.465 425 P HA 0.223 nan 4.420 nan 0.000 0.269 425 P C 0.761 178.280 177.300 0.366 0.000 1.252 425 P CA 0.244 63.548 63.100 0.339 0.000 0.780 425 P CB 0.783 32.698 31.700 0.359 0.000 0.829 426 I N 2.760 123.471 120.570 0.235 0.000 2.208 426 I HA -0.283 3.893 4.170 0.011 0.000 0.245 426 I C 2.157 178.327 176.117 0.088 0.000 1.097 426 I CA 1.677 63.040 61.300 0.105 0.000 1.363 426 I CB -0.316 37.686 38.000 0.003 0.000 1.051 426 I HN 0.329 nan 8.210 nan 0.000 0.413 427 K N -0.514 119.955 120.400 0.115 0.000 2.283 427 K HA -0.129 4.198 4.320 0.011 0.000 0.202 427 K C 1.476 178.070 176.600 -0.009 0.000 1.048 427 K CA 1.017 57.261 56.287 -0.072 0.000 0.948 427 K CB 0.003 32.269 32.500 -0.389 0.000 0.742 427 K HN 0.438 nan 8.250 nan 0.000 0.458 428 W N 0.771 122.214 121.300 0.238 0.000 3.008 428 W HA 0.162 4.829 4.660 0.012 0.000 0.355 428 W C -0.086 176.607 176.519 0.290 0.000 1.095 428 W CA -0.151 57.361 57.345 0.278 0.000 1.738 428 W CB 0.595 30.186 29.460 0.219 0.000 1.091 428 W HN -0.185 nan 8.180 nan 0.000 0.574 429 T N 0.889 115.652 114.554 0.347 0.000 2.888 429 T HA 0.570 4.927 4.350 0.011 0.000 0.284 429 T C 0.178 174.709 174.700 -0.281 0.000 1.017 429 T CA -0.427 61.754 62.100 0.136 0.000 1.022 429 T CB 2.392 71.333 68.868 0.122 0.000 1.013 429 T HN -0.071 nan 8.240 nan 0.000 0.465 430 A N 3.692 126.208 122.820 -0.507 0.000 2.498 430 A HA 0.391 4.718 4.320 0.011 0.000 0.239 430 A C -1.318 175.764 177.584 -0.836 0.000 1.068 430 A CA -1.027 50.321 52.037 -1.147 0.000 0.766 430 A CB -0.220 18.437 19.000 -0.572 0.000 1.003 430 A HN 0.545 nan 8.150 nan 0.000 0.497 431 P HA -0.219 nan 4.420 nan 0.000 0.215 431 P C 1.430 178.503 177.300 -0.380 0.000 1.157 431 P CA 1.671 64.447 63.100 -0.541 0.000 0.868 431 P CB 0.069 31.495 31.700 -0.457 0.000 0.788 432 E N 0.259 120.282 120.200 -0.295 0.000 2.204 432 E HA -0.156 4.200 4.350 0.011 0.000 0.195 432 E C 1.749 178.214 176.600 -0.225 0.000 0.990 432 E CA 1.765 58.112 56.400 -0.089 0.000 0.821 432 E CB -1.030 28.647 29.700 -0.039 0.000 0.750 432 E HN 0.175 nan 8.360 nan 0.000 0.477 433 A N 1.599 124.135 122.820 -0.474 0.000 1.903 433 A HA 0.309 4.636 4.320 0.011 0.000 0.213 433 A C 2.476 179.682 177.584 -0.631 0.000 1.185 433 A CA 1.489 53.008 52.037 -0.864 0.000 0.628 433 A CB -0.529 17.636 19.000 -1.392 0.000 0.830 433 A HN 0.384 nan 8.150 nan 0.000 0.446 434 A N -0.364 122.212 122.820 -0.406 0.000 1.930 434 A HA 0.077 4.404 4.320 0.011 0.000 0.217 434 A C 2.118 179.599 177.584 -0.172 0.000 1.175 434 A CA 1.407 53.344 52.037 -0.167 0.000 0.627 434 A CB -0.428 18.487 19.000 -0.142 0.000 0.815 434 A HN 0.441 nan 8.150 nan 0.000 0.443 435 L N -2.948 118.064 121.223 -0.353 0.000 2.168 435 L HA 0.016 4.363 4.340 0.011 0.000 0.203 435 L C 1.759 178.270 176.870 -0.599 0.000 1.078 435 L CA 0.891 55.391 54.840 -0.565 0.000 0.780 435 L CB -0.141 41.354 42.059 -0.939 0.000 0.939 435 L HN 0.492 nan 8.230 nan 0.000 0.451 436 Y N -0.934 119.309 120.300 -0.095 0.000 2.500 436 Y HA 0.383 4.940 4.550 0.011 0.000 0.246 436 Y C 1.616 177.483 175.900 -0.054 0.000 1.146 436 Y CA 0.019 58.079 58.100 -0.066 0.000 1.230 436 Y CB 0.344 38.757 38.460 -0.079 0.000 1.214 436 Y HN 0.155 nan 8.280 nan 0.000 0.526 437 G N 1.343 110.138 108.800 -0.009 0.000 2.143 437 G HA2 -0.332 3.635 3.960 0.011 0.000 0.248 437 G HA3 -0.332 3.635 3.960 0.011 0.000 0.248 437 G C 0.186 175.061 174.900 -0.040 0.000 0.991 437 G CA -0.291 44.823 45.100 0.024 0.000 0.689 437 G HN 0.354 nan 8.290 nan 0.000 0.522 438 R N -0.144 120.256 120.500 -0.166 0.000 2.429 438 R HA 0.431 4.778 4.340 0.011 0.000 0.302 438 R C -0.451 175.676 176.300 -0.288 0.000 1.268 438 R CA -0.199 55.826 56.100 -0.124 0.000 1.090 438 R CB -0.011 30.244 30.300 -0.076 0.000 1.102 438 R HN 0.202 nan 8.270 nan 0.000 0.522 439 F N 1.456 121.373 119.950 -0.055 0.000 2.411 439 F HA 0.270 4.804 4.527 0.011 0.000 0.350 439 F C 1.113 176.904 175.800 -0.015 0.000 1.114 439 F CA -0.088 57.875 58.000 -0.061 0.000 1.135 439 F CB 1.631 40.571 39.000 -0.099 0.000 1.120 439 F HN 0.381 nan 8.300 nan 0.000 0.495 440 T N 0.034 114.679 114.554 0.152 0.000 2.812 440 T HA 0.318 4.675 4.350 0.011 0.000 0.294 440 T C 0.497 175.295 174.700 0.163 0.000 1.159 440 T CA -0.717 61.457 62.100 0.122 0.000 1.008 440 T CB 1.189 70.095 68.868 0.064 0.000 1.289 440 T HN 0.371 nan 8.240 nan 0.000 0.514 441 I N 0.956 121.619 120.570 0.155 0.000 2.423 441 I HA -0.073 4.104 4.170 0.011 0.000 0.254 441 I C 1.987 178.217 176.117 0.189 0.000 1.151 441 I CA 1.589 63.022 61.300 0.220 0.000 1.421 441 I CB -0.445 37.680 38.000 0.209 0.000 1.079 441 I HN 0.545 nan 8.210 nan 0.000 0.431 442 K N 0.288 120.749 120.400 0.102 0.000 2.211 442 K HA -0.029 4.298 4.320 0.011 0.000 0.203 442 K C 2.272 178.953 176.600 0.135 0.000 1.050 442 K CA 1.398 57.723 56.287 0.064 0.000 0.945 442 K CB -0.784 31.738 32.500 0.036 0.000 0.732 442 K HN 0.578 nan 8.250 nan 0.000 0.451 443 S N 0.945 116.728 115.700 0.139 0.000 2.428 443 S HA -0.090 4.387 4.470 0.011 0.000 0.230 443 S C 1.452 176.229 174.600 0.295 0.000 1.014 443 S CA 0.887 59.178 58.200 0.153 0.000 0.957 443 S CB -0.046 63.140 63.200 -0.023 0.000 0.784 443 S HN 0.105 nan 8.310 nan 0.000 0.499 444 D N 1.663 122.262 120.400 0.332 0.000 2.144 444 D HA 0.013 4.660 4.640 0.011 0.000 0.200 444 D C 2.065 178.669 176.300 0.507 0.000 0.978 444 D CA 0.741 55.010 54.000 0.448 0.000 0.833 444 D CB -0.408 40.697 40.800 0.509 0.000 0.961 444 D HN 0.309 nan 8.370 nan 0.000 0.470 445 V N 0.905 120.966 119.914 0.244 0.000 2.343 445 V HA -0.204 3.923 4.120 0.011 0.000 0.247 445 V C 2.190 178.417 176.094 0.221 0.000 1.051 445 V CA 1.237 63.505 62.300 -0.055 0.000 1.036 445 V CB -0.463 31.152 31.823 -0.347 0.000 0.654 445 V HN 0.395 nan 8.190 nan 0.000 0.451 446 W N 1.189 122.578 121.300 0.148 0.000 2.335 446 W HA -0.223 4.444 4.660 0.011 0.000 0.311 446 W C 2.530 179.270 176.519 0.369 0.000 1.213 446 W CA 2.224 59.735 57.345 0.276 0.000 1.274 446 W CB -0.623 28.981 29.460 0.240 0.000 1.148 446 W HN 0.327 nan 8.180 nan 0.000 0.498 447 S N 0.551 116.665 115.700 0.691 0.000 2.399 447 S HA -0.226 4.251 4.470 0.011 0.000 0.231 447 S C 1.553 176.430 174.600 0.462 0.000 1.022 447 S CA 1.550 60.103 58.200 0.589 0.000 0.983 447 S CB -0.967 62.530 63.200 0.495 0.000 0.803 447 S HN 0.317 nan 8.310 nan 0.000 0.480 448 F N 2.537 122.664 119.950 0.295 0.000 2.134 448 F HA 0.001 4.534 4.527 0.011 0.000 0.299 448 F C 2.276 178.124 175.800 0.079 0.000 1.097 448 F CA 1.178 59.304 58.000 0.211 0.000 1.264 448 F CB -0.957 38.219 39.000 0.294 0.000 1.001 448 F HN 0.217 nan 8.300 nan 0.000 0.479 449 G N 1.145 109.962 108.800 0.029 0.000 2.440 449 G HA2 -0.256 3.711 3.960 0.011 0.000 0.218 449 G HA3 -0.256 3.711 3.960 0.011 0.000 0.218 449 G C 1.660 176.586 174.900 0.043 0.000 1.154 449 G CA 1.138 46.047 45.100 -0.320 0.000 0.767 449 G HN 0.344 nan 8.290 nan 0.000 0.552 450 I N 0.726 121.515 120.570 0.366 0.000 2.226 450 I HA -0.091 4.086 4.170 0.011 0.000 0.245 450 I C 2.700 178.893 176.117 0.125 0.000 1.100 450 I CA 0.745 62.216 61.300 0.286 0.000 1.374 450 I CB -1.166 36.990 38.000 0.260 0.000 1.057 450 I HN 0.173 nan 8.210 nan 0.000 0.413 451 L N 0.284 121.550 121.223 0.071 0.000 2.083 451 L HA -0.216 4.131 4.340 0.011 0.000 0.209 451 L C 2.615 179.386 176.870 -0.164 0.000 1.083 451 L CA 1.187 56.015 54.840 -0.021 0.000 0.752 451 L CB -0.114 41.900 42.059 -0.074 0.000 0.899 451 L HN 0.182 nan 8.230 nan 0.000 0.433 452 L N -0.547 120.477 121.223 -0.331 0.000 2.042 452 L HA -0.258 4.089 4.340 0.011 0.000 0.210 452 L C 2.744 179.535 176.870 -0.131 0.000 1.076 452 L CA 2.018 56.674 54.840 -0.307 0.000 0.749 452 L CB -1.041 40.779 42.059 -0.398 0.000 0.893 452 L HN 0.491 nan 8.230 nan 0.000 0.432 453 T N -3.117 111.409 114.554 -0.047 0.000 2.821 453 T HA -0.194 4.163 4.350 0.011 0.000 0.267 453 T C 1.583 176.281 174.700 -0.003 0.000 1.046 453 T CA 1.319 63.421 62.100 0.002 0.000 1.139 453 T CB -0.308 68.584 68.868 0.040 0.000 0.871 453 T HN 0.398 nan 8.240 nan 0.000 0.454 454 E N 1.032 121.243 120.200 0.017 0.000 2.077 454 E HA -0.030 4.327 4.350 0.011 0.000 0.193 454 E C 2.276 178.892 176.600 0.027 0.000 0.989 454 E CA 1.182 57.612 56.400 0.050 0.000 0.800 454 E CB -0.376 29.393 29.700 0.115 0.000 0.746 454 E HN 0.470 nan 8.360 nan 0.000 0.452 455 L N 0.715 121.934 121.223 -0.006 0.000 1.994 455 L HA -0.174 4.173 4.340 0.011 0.000 0.208 455 L C 2.850 179.719 176.870 -0.002 0.000 1.071 455 L CA 1.763 56.599 54.840 -0.006 0.000 0.745 455 L CB -0.643 41.390 42.059 -0.044 0.000 0.892 455 L HN 0.306 nan 8.230 nan 0.000 0.431 456 T N -5.163 109.380 114.554 -0.019 0.000 3.085 456 T HA -0.081 4.276 4.350 0.011 0.000 0.263 456 T C 1.477 176.178 174.700 0.002 0.000 1.127 456 T CA 1.047 63.142 62.100 -0.008 0.000 1.103 456 T CB -0.471 68.385 68.868 -0.020 0.000 0.921 456 T HN 0.438 nan 8.240 nan 0.000 0.510 457 T N -1.081 113.474 114.554 0.002 0.000 3.069 457 T HA 0.302 4.659 4.350 0.011 0.000 0.252 457 T C 0.521 175.225 174.700 0.006 0.000 1.053 457 T CA -0.547 61.554 62.100 0.002 0.000 0.964 457 T CB -0.555 68.312 68.868 -0.002 0.000 1.005 457 T HN 0.455 nan 8.240 nan 0.000 0.532 458 K N 0.979 121.385 120.400 0.011 0.000 3.150 458 K HA -0.156 4.170 4.320 0.011 0.000 0.267 458 K C 0.915 177.525 176.600 0.017 0.000 1.028 458 K CA 0.357 56.649 56.287 0.009 0.000 0.753 458 K CB -2.056 30.435 32.500 -0.015 0.000 1.288 458 K HN 0.928 nan 8.250 nan 0.000 0.473 459 G N 0.120 108.944 108.800 0.039 0.000 2.163 459 G HA2 -0.320 3.647 3.960 0.011 0.000 0.213 459 G HA3 -0.320 3.647 3.960 0.011 0.000 0.213 459 G C 0.041 174.983 174.900 0.069 0.000 0.991 459 G CA 0.166 45.302 45.100 0.061 0.000 0.653 459 G HN 0.443 nan 8.290 nan 0.000 0.518 460 R N 0.406 120.936 120.500 0.049 0.000 2.643 460 R HA 0.449 4.795 4.340 0.011 0.000 0.270 460 R C 0.814 177.156 176.300 0.069 0.000 1.061 460 R CA -0.198 55.929 56.100 0.044 0.000 1.107 460 R CB 0.456 30.765 30.300 0.014 0.000 0.999 460 R HN 0.074 nan 8.270 nan 0.000 0.460 461 V N 6.775 126.736 119.914 0.079 0.000 2.740 461 V HA 0.106 4.233 4.120 0.011 0.000 0.303 461 V C -1.608 174.452 176.094 -0.055 0.000 1.054 461 V CA -0.973 61.382 62.300 0.090 0.000 1.106 461 V CB 0.835 32.727 31.823 0.116 0.000 0.957 461 V HN 0.873 nan 8.190 nan 0.000 0.486 462 P HA 0.098 nan 4.420 nan 0.000 0.272 462 P C -0.624 176.544 177.300 -0.220 0.000 1.230 462 P CA -0.144 62.739 63.100 -0.362 0.000 0.788 462 P CB 0.102 31.448 31.700 -0.590 0.000 0.949 463 Y N -2.392 117.813 120.300 -0.158 0.000 3.001 463 Y HA -0.175 4.382 4.550 0.011 0.000 0.207 463 Y C -1.401 174.449 175.900 -0.084 0.000 1.231 463 Y CA -0.193 57.847 58.100 -0.100 0.000 1.024 463 Y CB -2.732 35.650 38.460 -0.131 0.000 1.267 463 Y HN 0.380 nan 8.280 nan 0.000 0.501 464 P HA 0.103 nan 4.420 nan 0.000 0.262 464 P C 1.281 178.594 177.300 0.021 0.000 1.182 464 P CA 1.768 64.878 63.100 0.017 0.000 0.761 464 P CB 1.240 32.941 31.700 0.002 0.000 0.795 465 G N 2.322 111.132 108.800 0.016 0.000 2.304 465 G HA2 -0.287 3.680 3.960 0.011 0.000 0.252 465 G HA3 -0.287 3.680 3.960 0.011 0.000 0.252 465 G C 0.226 175.121 174.900 -0.008 0.000 1.014 465 G CA 0.186 45.289 45.100 0.004 0.000 0.619 465 G HN 0.491 nan 8.290 nan 0.000 0.525 466 M N 0.715 120.312 119.600 -0.004 0.000 2.250 466 M HA 0.586 5.073 4.480 0.011 0.000 0.344 466 M C 0.566 176.842 176.300 -0.041 0.000 1.150 466 M CA -0.443 54.834 55.300 -0.039 0.000 1.147 466 M CB 1.869 34.437 32.600 -0.054 0.000 1.498 466 M HN -0.040 nan 8.290 nan 0.000 0.461 467 V N 2.416 122.292 119.914 -0.063 0.000 2.716 467 V HA 0.135 4.261 4.120 0.011 0.000 0.304 467 V C 1.033 177.077 176.094 -0.084 0.000 1.053 467 V CA -0.401 61.867 62.300 -0.053 0.000 0.984 467 V CB 1.675 33.471 31.823 -0.045 0.000 1.021 467 V HN 0.854 nan 8.190 nan 0.000 0.467 468 N N 2.326 120.990 118.700 -0.060 0.000 2.037 468 N HA -0.183 4.564 4.740 0.011 0.000 0.196 468 N C 1.841 177.286 175.510 -0.108 0.000 1.034 468 N CA 1.707 54.711 53.050 -0.077 0.000 0.861 468 N CB -0.406 38.065 38.487 -0.027 0.000 1.039 468 N HN 0.558 nan 8.380 nan 0.000 0.427 469 R N 1.387 121.837 120.500 -0.084 0.000 2.096 469 R HA -0.120 4.227 4.340 0.011 0.000 0.235 469 R C 1.910 178.144 176.300 -0.111 0.000 1.127 469 R CA 1.357 57.404 56.100 -0.088 0.000 0.968 469 R CB -0.165 30.096 30.300 -0.065 0.000 0.861 469 R HN 0.437 nan 8.270 nan 0.000 0.440 470 E N -0.067 120.062 120.200 -0.119 0.000 2.072 470 E HA -0.129 4.228 4.350 0.011 0.000 0.191 470 E C 1.878 178.359 176.600 -0.198 0.000 0.985 470 E CA 1.274 57.590 56.400 -0.140 0.000 0.801 470 E CB 0.106 29.729 29.700 -0.130 0.000 0.750 470 E HN 0.173 nan 8.360 nan 0.000 0.452 471 V N 1.582 121.342 119.914 -0.256 0.000 2.295 471 V HA -0.278 3.849 4.120 0.011 0.000 0.246 471 V C 2.551 178.461 176.094 -0.307 0.000 1.049 471 V CA 1.601 63.657 62.300 -0.408 0.000 1.024 471 V CB -0.510 30.943 31.823 -0.616 0.000 0.648 471 V HN 0.347 nan 8.190 nan 0.000 0.447 472 L N 0.093 121.180 121.223 -0.227 0.000 2.012 472 L HA -0.230 4.117 4.340 0.011 0.000 0.210 472 L C 2.460 179.255 176.870 -0.125 0.000 1.073 472 L CA 2.127 56.863 54.840 -0.173 0.000 0.748 472 L CB -0.686 41.285 42.059 -0.148 0.000 0.891 472 L HN 0.422 nan 8.230 nan 0.000 0.431 473 D N -0.815 119.516 120.400 -0.114 0.000 2.084 473 D HA -0.188 4.459 4.640 0.011 0.000 0.196 473 D C 2.244 178.508 176.300 -0.059 0.000 0.985 473 D CA 1.222 55.175 54.000 -0.079 0.000 0.826 473 D CB 0.089 40.843 40.800 -0.077 0.000 0.978 473 D HN 0.127 nan 8.370 nan 0.000 0.456 474 Q N 0.104 119.851 119.800 -0.088 0.000 2.079 474 Q HA -0.083 4.263 4.340 0.011 0.000 0.200 474 Q C 2.550 178.594 176.000 0.075 0.000 0.974 474 Q CA 1.455 57.231 55.803 -0.046 0.000 0.840 474 Q CB -0.790 27.830 28.738 -0.197 0.000 0.898 474 Q HN 0.493 nan 8.270 nan 0.000 0.430 475 V N -0.795 119.153 119.914 0.056 0.000 2.515 475 V HA -0.125 4.002 4.120 0.011 0.000 0.250 475 V C 2.147 178.304 176.094 0.106 0.000 1.058 475 V CA 1.886 64.271 62.300 0.142 0.000 1.064 475 V CB -0.456 31.456 31.823 0.148 0.000 0.675 475 V HN 0.156 nan 8.190 nan 0.000 0.461 476 E N 1.637 121.860 120.200 0.039 0.000 2.085 476 E HA -0.242 4.115 4.350 0.011 0.000 0.194 476 E C 2.286 178.918 176.600 0.053 0.000 0.994 476 E CA 1.748 58.169 56.400 0.034 0.000 0.801 476 E CB -0.223 29.478 29.700 0.001 0.000 0.743 476 E HN 0.693 nan 8.360 nan 0.000 0.453 477 R N -1.202 119.332 120.500 0.055 0.000 2.339 477 R HA 0.010 4.357 4.340 0.011 0.000 0.199 477 R C 1.350 177.703 176.300 0.088 0.000 1.018 477 R CA 0.595 56.731 56.100 0.062 0.000 1.036 477 R CB 0.122 30.453 30.300 0.051 0.000 0.899 477 R HN 0.328 nan 8.270 nan 0.000 0.473 478 G N -0.171 108.698 108.800 0.114 0.000 2.168 478 G HA2 -0.309 3.658 3.960 0.011 0.000 0.197 478 G HA3 -0.309 3.658 3.960 0.011 0.000 0.197 478 G C -0.221 174.759 174.900 0.133 0.000 0.997 478 G CA -0.340 44.829 45.100 0.114 0.000 0.658 478 G HN 0.400 nan 8.290 nan 0.000 0.513 479 Y N 2.701 123.033 120.300 0.053 0.000 2.425 479 Y HA 0.621 5.178 4.550 0.011 0.000 0.331 479 Y C 0.511 176.451 175.900 0.067 0.000 1.157 479 Y CA -0.152 57.981 58.100 0.056 0.000 1.372 479 Y CB 0.535 39.021 38.460 0.043 0.000 1.253 479 Y HN 0.190 nan 8.280 nan 0.000 0.536 480 R N 6.080 126.167 120.500 -0.688 0.000 2.725 480 R HA 0.324 4.671 4.340 0.011 0.000 0.277 480 R C -0.856 174.943 176.300 -0.835 0.000 0.987 480 R CA -1.196 54.577 56.100 -0.544 0.000 0.901 480 R CB 1.791 32.008 30.300 -0.138 0.000 1.207 480 R HN 0.874 nan 8.270 nan 0.000 0.463 481 M N 4.070 123.314 119.600 -0.593 0.000 2.248 481 M HA 0.045 4.532 4.480 0.011 0.000 0.343 481 M C -1.639 174.632 176.300 -0.048 0.000 1.243 481 M CA -0.446 54.652 55.300 -0.337 0.000 1.025 481 M CB 0.188 32.556 32.600 -0.388 0.000 1.759 481 M HN 0.171 nan 8.290 nan 0.000 0.452 482 P HA 0.048 nan 4.420 nan 0.000 0.276 482 P C -0.664 176.357 177.300 -0.466 0.000 1.261 482 P CA -0.649 62.323 63.100 -0.213 0.000 0.800 482 P CB 0.520 32.138 31.700 -0.138 0.000 1.066 483 C N 2.508 121.247 119.300 -0.935 0.000 2.592 483 C HA 0.155 4.622 4.460 0.011 0.000 0.408 483 C C -1.864 172.974 174.990 -0.253 0.000 1.436 483 C CA -0.837 57.751 59.018 -0.717 0.000 1.595 483 C CB -1.683 25.751 27.740 -0.510 0.000 2.487 483 C HN 0.410 nan 8.230 nan 0.000 0.610 484 P HA 0.253 nan 4.420 nan 0.000 0.272 484 P C -2.536 174.741 177.300 -0.040 0.000 1.223 484 P CA -0.896 62.167 63.100 -0.061 0.000 0.784 484 P CB -0.163 31.521 31.700 -0.026 0.000 0.923 485 P HA -0.037 nan 4.420 nan 0.000 0.261 485 P C 0.107 177.417 177.300 0.016 0.000 1.183 485 P CA 0.769 63.865 63.100 -0.007 0.000 0.761 485 P CB -0.049 31.649 31.700 -0.004 0.000 0.785 486 E N -1.577 118.641 120.200 0.029 0.000 4.028 486 E HA -0.244 4.113 4.350 0.011 0.000 0.343 486 E C 0.044 176.701 176.600 0.094 0.000 0.700 486 E CA 0.410 56.848 56.400 0.063 0.000 1.288 486 E CB -1.738 28.003 29.700 0.068 0.000 1.677 486 E HN 0.500 nan 8.360 nan 0.000 0.424 487 C N 2.191 121.529 119.300 0.063 0.000 2.499 487 C HA 0.355 4.821 4.460 0.011 0.000 0.386 487 C C -2.007 173.042 174.990 0.097 0.000 1.293 487 C CA -1.666 57.396 59.018 0.075 0.000 1.884 487 C CB -0.221 27.539 27.740 0.032 0.000 2.509 487 C HN 0.041 nan 8.230 nan 0.000 0.566 488 P HA 0.089 nan 4.420 nan 0.000 0.267 488 P C 0.450 177.836 177.300 0.143 0.000 1.200 488 P CA 0.445 63.646 63.100 0.168 0.000 0.772 488 P CB 0.509 32.360 31.700 0.251 0.000 0.855 489 E N 2.166 122.439 120.200 0.122 0.000 2.204 489 E HA -0.186 4.171 4.350 0.011 0.000 0.195 489 E C 1.602 178.291 176.600 0.148 0.000 0.990 489 E CA 1.977 58.455 56.400 0.130 0.000 0.821 489 E CB -0.577 29.181 29.700 0.098 0.000 0.750 489 E HN 0.438 nan 8.360 nan 0.000 0.477 490 S N -0.229 115.567 115.700 0.161 0.000 2.402 490 S HA -0.116 4.361 4.470 0.011 0.000 0.229 490 S C 2.086 176.834 174.600 0.247 0.000 1.021 490 S CA 0.873 59.193 58.200 0.199 0.000 0.974 490 S CB -0.433 62.890 63.200 0.204 0.000 0.800 490 S HN 0.346 nan 8.310 nan 0.000 0.484 491 L N 0.807 122.167 121.223 0.228 0.000 2.072 491 L HA -0.081 4.266 4.340 0.011 0.000 0.205 491 L C 2.972 179.824 176.870 -0.029 0.000 1.079 491 L CA 1.797 56.683 54.840 0.077 0.000 0.752 491 L CB -0.582 41.449 42.059 -0.046 0.000 0.906 491 L HN 0.560 nan 8.230 nan 0.000 0.436 492 H N -0.169 118.859 119.070 -0.071 0.000 2.387 492 H HA -0.193 4.369 4.556 0.011 0.000 0.299 492 H C 1.501 176.722 175.328 -0.178 0.000 1.090 492 H CA 1.701 57.672 56.048 -0.128 0.000 1.332 492 H CB 0.306 30.032 29.762 -0.060 0.000 1.386 492 H HN 0.372 nan 8.280 nan 0.000 0.516 493 D N 0.850 121.135 120.400 -0.191 0.000 2.144 493 D HA -0.145 4.502 4.640 0.011 0.000 0.199 493 D C 2.387 178.475 176.300 -0.354 0.000 0.984 493 D CA 0.511 54.358 54.000 -0.255 0.000 0.834 493 D CB -0.357 40.391 40.800 -0.088 0.000 0.955 493 D HN 0.313 nan 8.370 nan 0.000 0.465 494 L N 0.417 121.439 121.223 -0.336 0.000 2.042 494 L HA -0.140 4.207 4.340 0.011 0.000 0.210 494 L C 2.287 178.812 176.870 -0.576 0.000 1.076 494 L CA 1.458 56.020 54.840 -0.464 0.000 0.749 494 L CB -0.374 41.390 42.059 -0.492 0.000 0.893 494 L HN -0.012 nan 8.230 nan 0.000 0.432 495 M N -2.182 116.996 119.600 -0.703 0.000 2.117 495 M HA -0.276 4.210 4.480 0.011 0.000 0.262 495 M C 2.382 177.743 176.300 -1.566 0.000 1.065 495 M CA 1.854 56.415 55.300 -1.232 0.000 1.114 495 M CB -0.844 30.994 32.600 -1.271 0.000 1.361 495 M HN 0.342 nan 8.290 nan 0.000 0.408 496 C N 0.261 118.964 119.300 -0.995 0.000 2.435 496 C HA -0.110 4.357 4.460 0.011 0.000 0.279 496 C C 2.688 177.428 174.990 -0.417 0.000 1.321 496 C CA 0.721 59.400 59.018 -0.564 0.000 1.752 496 C CB -1.065 26.429 27.740 -0.409 0.000 1.959 496 C HN 0.563 nan 8.230 nan 0.000 0.500 497 Q N -0.701 118.834 119.800 -0.442 0.000 2.119 497 Q HA -0.187 4.160 4.340 0.011 0.000 0.201 497 Q C 2.288 178.082 176.000 -0.343 0.000 0.972 497 Q CA 1.677 57.279 55.803 -0.335 0.000 0.847 497 Q CB -0.281 28.255 28.738 -0.336 0.000 0.903 497 Q HN 0.697 nan 8.270 nan 0.000 0.433 498 C N -0.503 118.490 119.300 -0.512 0.000 2.432 498 C HA -0.106 4.361 4.460 0.011 0.000 0.280 498 C C 1.226 175.991 174.990 -0.375 0.000 1.353 498 C CA 0.112 58.854 59.018 -0.461 0.000 1.766 498 C CB -0.758 26.625 27.740 -0.595 0.000 1.924 498 C HN 0.618 nan 8.230 nan 0.000 0.509 499 W N 1.118 122.125 121.300 -0.489 0.000 3.194 499 W HA 0.347 5.013 4.660 0.011 0.000 0.408 499 W C 0.733 177.105 176.519 -0.245 0.000 1.072 499 W CA -1.005 55.844 57.345 -0.828 0.000 1.953 499 W CB -1.050 27.762 29.460 -1.080 0.000 1.091 499 W HN 0.298 nan 8.180 nan 0.000 0.699 500 R N 1.528 122.078 120.500 0.084 0.000 2.623 500 R HA -0.035 4.312 4.340 0.011 0.000 0.271 500 R C 1.845 178.303 176.300 0.264 0.000 1.043 500 R CA 0.263 56.437 56.100 0.123 0.000 1.083 500 R CB 0.949 31.265 30.300 0.027 0.000 0.974 500 R HN -0.006 nan 8.270 nan 0.000 0.436 501 K N 1.745 122.273 120.400 0.214 0.000 2.032 501 K HA -0.195 4.132 4.320 0.011 0.000 0.209 501 K C 0.285 176.966 176.600 0.134 0.000 1.048 501 K CA 1.486 57.894 56.287 0.201 0.000 0.927 501 K CB 0.012 32.587 32.500 0.126 0.000 0.712 501 K HN 0.507 nan 8.250 nan 0.000 0.441 502 D N 0.678 121.130 120.400 0.086 0.000 2.339 502 D HA 0.067 4.714 4.640 0.011 0.000 0.256 502 D C -1.948 174.383 176.300 0.052 0.000 1.214 502 D CA -2.293 51.735 54.000 0.047 0.000 0.877 502 D CB 1.635 42.446 40.800 0.019 0.000 1.111 502 D HN 0.010 nan 8.370 nan 0.000 0.478 503 P HA -0.115 nan 4.420 nan 0.000 0.216 503 P C 0.919 178.226 177.300 0.012 0.000 1.150 503 P CA 0.810 63.939 63.100 0.049 0.000 0.837 503 P CB 0.395 32.111 31.700 0.026 0.000 0.786 504 E N -0.086 120.112 120.200 -0.004 0.000 2.268 504 E HA -0.150 4.207 4.350 0.011 0.000 0.195 504 E C 1.524 178.099 176.600 -0.041 0.000 0.995 504 E CA 0.892 57.278 56.400 -0.023 0.000 0.836 504 E CB -0.438 29.249 29.700 -0.021 0.000 0.763 504 E HN 0.517 nan 8.360 nan 0.000 0.491 505 E N 0.283 120.462 120.200 -0.036 0.000 2.478 505 E HA 0.028 4.385 4.350 0.011 0.000 0.194 505 E C 0.327 176.870 176.600 -0.095 0.000 1.045 505 E CA -0.132 56.231 56.400 -0.062 0.000 0.868 505 E CB 0.238 29.911 29.700 -0.045 0.000 0.885 505 E HN -0.027 nan 8.360 nan 0.000 0.505 506 R N 2.050 122.503 120.500 -0.078 0.000 2.594 506 R HA 0.114 4.461 4.340 0.011 0.000 0.272 506 R C -2.204 173.982 176.300 -0.190 0.000 1.074 506 R CA -1.460 54.567 56.100 -0.122 0.000 1.105 506 R CB 0.122 30.384 30.300 -0.063 0.000 1.008 506 R HN -0.028 nan 8.270 nan 0.000 0.472 507 P HA -0.005 nan 4.420 nan 0.000 0.272 507 P C -0.521 176.620 177.300 -0.266 0.000 1.240 507 P CA -0.275 62.639 63.100 -0.309 0.000 0.791 507 P CB 0.499 31.994 31.700 -0.342 0.000 0.978 508 T N -2.027 112.422 114.554 -0.175 0.000 2.849 508 T HA 0.227 4.584 4.350 0.011 0.000 0.284 508 T C 1.020 175.624 174.700 -0.161 0.000 1.004 508 T CA -0.212 61.806 62.100 -0.136 0.000 1.021 508 T CB -0.011 68.855 68.868 -0.004 0.000 1.013 508 T HN 0.092 nan 8.240 nan 0.000 0.527 509 F N 0.060 119.978 119.950 -0.053 0.000 2.234 509 F HA 0.100 4.634 4.527 0.012 0.000 0.299 509 F C 2.587 178.348 175.800 -0.065 0.000 1.087 509 F CA 1.181 59.104 58.000 -0.128 0.000 1.340 509 F CB -0.555 38.350 39.000 -0.157 0.000 1.031 509 F HN 0.849 nan 8.300 nan 0.000 0.500 510 E N -0.383 119.913 120.200 0.160 0.000 2.038 510 E HA -0.330 4.027 4.350 0.011 0.000 0.195 510 E C 2.250 178.915 176.600 0.107 0.000 1.000 510 E CA 1.701 58.170 56.400 0.115 0.000 0.803 510 E CB -0.529 29.233 29.700 0.102 0.000 0.750 510 E HN 0.510 nan 8.360 nan 0.000 0.448 511 Y N 0.962 121.267 120.300 0.007 0.000 2.181 511 Y HA -0.200 4.357 4.550 0.012 0.000 0.288 511 Y C 1.982 177.903 175.900 0.035 0.000 1.146 511 Y CA 1.747 59.854 58.100 0.012 0.000 1.164 511 Y CB -0.120 38.319 38.460 -0.035 0.000 0.982 511 Y HN 0.050 nan 8.280 nan 0.000 0.515 512 L N 0.132 121.419 121.223 0.107 0.000 2.046 512 L HA -0.258 4.089 4.340 0.011 0.000 0.208 512 L C 2.709 179.603 176.870 0.040 0.000 1.077 512 L CA 1.858 56.716 54.840 0.031 0.000 0.747 512 L CB -0.757 41.230 42.059 -0.120 0.000 0.896 512 L HN 0.332 nan 8.230 nan 0.000 0.432 513 Q N 0.255 120.072 119.800 0.027 0.000 2.030 513 Q HA -0.265 4.082 4.340 0.011 0.000 0.204 513 Q C 2.289 178.306 176.000 0.028 0.000 0.986 513 Q CA 2.144 57.971 55.803 0.040 0.000 0.843 513 Q CB -0.135 28.628 28.738 0.042 0.000 0.904 513 Q HN 0.504 nan 8.270 nan 0.000 0.420 514 A N 0.197 123.006 122.820 -0.018 0.000 1.902 514 A HA -0.188 4.139 4.320 0.011 0.000 0.217 514 A C 1.873 179.408 177.584 -0.082 0.000 1.181 514 A CA 1.325 53.328 52.037 -0.055 0.000 0.623 514 A CB -1.008 17.941 19.000 -0.085 0.000 0.818 514 A HN 0.640 nan 8.150 nan 0.000 0.443 515 F N 0.563 120.332 119.950 -0.303 0.000 2.126 515 F HA -0.144 4.389 4.527 0.011 0.000 0.299 515 F C 1.827 177.587 175.800 -0.065 0.000 1.096 515 F CA 1.858 59.700 58.000 -0.263 0.000 1.255 515 F CB -0.188 38.588 39.000 -0.374 0.000 0.997 515 F HN 0.142 nan 8.300 nan 0.000 0.479 516 L N -0.273 121.065 121.223 0.192 0.000 2.179 516 L HA -0.106 4.241 4.340 0.011 0.000 0.208 516 L C 2.284 179.180 176.870 0.043 0.000 1.096 516 L CA 1.170 56.079 54.840 0.115 0.000 0.779 516 L CB -0.705 41.451 42.059 0.161 0.000 0.922 516 L HN 0.118 nan 8.230 nan 0.000 0.443 517 E N 0.181 120.401 120.200 0.033 0.000 2.106 517 E HA -0.185 4.172 4.350 0.011 0.000 0.192 517 E C 0.937 177.548 176.600 0.018 0.000 0.984 517 E CA 1.143 57.565 56.400 0.036 0.000 0.806 517 E CB 0.066 29.783 29.700 0.027 0.000 0.750 517 E HN 0.435 nan 8.360 nan 0.000 0.458 518 D N -0.654 119.714 120.400 -0.053 0.000 2.339 518 D HA -0.045 4.602 4.640 0.011 0.000 0.217 518 D C 1.036 177.238 176.300 -0.163 0.000 1.050 518 D CA 0.004 53.950 54.000 -0.090 0.000 0.856 518 D CB -0.089 40.633 40.800 -0.131 0.000 0.922 518 D HN 0.165 nan 8.370 nan 0.000 0.518 519 Y N 0.744 120.833 120.300 -0.352 0.000 2.069 519 Y HA -0.300 4.257 4.550 0.011 0.000 0.278 519 Y C 1.376 176.970 175.900 -0.511 0.000 1.175 519 Y CA 1.701 59.441 58.100 -0.600 0.000 1.134 519 Y CB -0.376 37.657 38.460 -0.712 0.000 0.965 519 Y HN -0.092 nan 8.280 nan 0.000 0.498 520 F N -1.097 118.769 119.950 -0.139 0.000 2.811 520 F HA -0.002 4.532 4.527 0.012 0.000 0.301 520 F C 1.993 177.705 175.800 -0.148 0.000 1.151 520 F CA 1.150 59.052 58.000 -0.164 0.000 1.412 520 F CB -0.243 38.738 39.000 -0.032 0.000 1.113 520 F HN -0.016 nan 8.300 nan 0.000 0.579 521 T N -2.368 112.162 114.554 -0.040 0.000 3.087 521 T HA -0.021 4.336 4.350 0.011 0.000 0.237 521 T C 2.063 176.687 174.700 -0.126 0.000 0.990 521 T CA 0.889 62.958 62.100 -0.052 0.000 1.160 521 T CB -0.098 68.754 68.868 -0.026 0.000 0.923 521 T HN -0.001 nan 8.240 nan 0.000 0.442 522 S N 1.209 116.793 115.700 -0.193 0.000 2.436 522 S HA 0.005 4.482 4.470 0.011 0.000 0.228 522 S C 1.913 176.351 174.600 -0.270 0.000 1.014 522 S CA 1.015 59.092 58.200 -0.205 0.000 0.950 522 S CB -0.139 62.934 63.200 -0.212 0.000 0.784 522 S HN 0.478 nan 8.310 nan 0.000 0.504 523 T N 0.337 114.621 114.554 -0.450 0.000 3.098 523 T HA 0.192 4.549 4.350 0.011 0.000 0.246 523 T C 0.333 174.729 174.700 -0.508 0.000 0.983 523 T CA 0.141 61.925 62.100 -0.527 0.000 1.094 523 T CB 0.251 68.620 68.868 -0.832 0.000 1.035 523 T HN 0.045 nan 8.240 nan 0.000 0.456 524 E N 1.846 121.635 120.200 -0.685 0.000 3.786 524 E HA 0.216 4.573 4.350 0.011 0.000 0.215 524 E C -2.067 174.495 176.600 -0.064 0.000 1.188 524 E CA -1.638 54.544 56.400 -0.362 0.000 1.248 524 E CB 1.300 30.732 29.700 -0.446 0.000 1.260 524 E HN 0.313 nan 8.360 nan 0.000 0.426 525 P HA -0.111 nan 4.420 nan 0.000 0.226 525 P C 1.088 178.441 177.300 0.089 0.000 1.153 525 P CA 0.824 63.949 63.100 0.042 0.000 0.777 525 P CB 0.669 32.367 31.700 -0.005 0.000 0.794 526 Q N -1.533 118.315 119.800 0.080 0.000 2.356 526 Q HA 0.064 4.411 4.340 0.011 0.000 0.205 526 Q C 0.379 176.447 176.000 0.113 0.000 0.901 526 Q CA -0.458 55.388 55.803 0.072 0.000 0.938 526 Q CB -0.777 27.983 28.738 0.035 0.000 1.081 526 Q HN 0.214 nan 8.270 nan 0.000 0.517 527 Y N 1.441 121.794 120.300 0.089 0.000 2.904 527 Y HA -0.094 4.463 4.550 0.011 0.000 0.336 527 Y C -0.404 175.554 175.900 0.097 0.000 1.263 527 Y CA 0.648 58.834 58.100 0.144 0.000 1.547 527 Y CB 0.444 39.103 38.460 0.331 0.000 1.272 527 Y HN 0.008 nan 8.280 nan 0.000 0.596 528 Q N 8.052 127.345 119.800 -0.846 0.000 2.323 528 Q HA 0.330 4.676 4.340 0.011 0.000 0.271 528 Q C -2.499 172.930 176.000 -0.953 0.000 1.048 528 Q CA -2.044 53.305 55.803 -0.756 0.000 0.792 528 Q CB 2.093 30.649 28.738 -0.304 0.000 1.280 528 Q HN 0.599 nan 8.270 nan 0.000 0.441 529 P HA 0.083 nan 4.420 nan 0.000 0.267 529 P C -0.254 176.978 177.300 -0.113 0.000 1.200 529 P CA 0.192 63.147 63.100 -0.242 0.000 0.772 529 P CB 0.882 32.551 31.700 -0.052 0.000 0.855 530 G N 1.143 109.946 108.800 0.004 0.000 3.217 530 G HA2 0.222 4.189 3.960 0.011 0.000 0.213 530 G HA3 0.222 4.189 3.960 0.011 0.000 0.213 530 G C 0.434 175.355 174.900 0.033 0.000 1.294 530 G CA -0.403 44.704 45.100 0.013 0.000 0.987 530 G HN 0.406 nan 8.290 nan 0.000 0.584 531 E N -0.222 119.996 120.200 0.030 0.000 2.152 531 E HA -0.033 4.324 4.350 0.011 0.000 0.192 531 E C 1.382 178.005 176.600 0.038 0.000 0.983 531 E CA 0.864 57.282 56.400 0.030 0.000 0.818 531 E CB 0.209 29.920 29.700 0.019 0.000 0.758 531 E HN 0.317 nan 8.360 nan 0.000 0.467 532 N N -0.793 117.934 118.700 0.046 0.000 2.474 532 N HA 0.172 4.918 4.740 0.011 0.000 0.224 532 N C 0.381 175.932 175.510 0.068 0.000 1.092 532 N CA 0.295 53.371 53.050 0.042 0.000 0.844 532 N CB 1.304 39.806 38.487 0.025 0.000 1.381 532 N HN -0.007 nan 8.380 nan 0.000 0.458 533 L N 0.000 121.284 121.223 0.102 0.000 2.949 533 L HA 0.000 4.347 4.340 0.011 0.000 0.249 533 L CA 0.000 54.933 54.840 0.154 0.000 0.813 533 L CB 0.000 42.148 42.059 0.147 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502